REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z86_1_B DATA FIRST_RESID 58 DATA SEQUENCE KAVIDIDAAT KIMCSNAKAI SLNEVEKNEI ISKYREITAK KSERAELKEV DATA SEQUENCE EPIPLDWPSD LTLPPLPEST NDYVWAGKRK XXXXXXXKQL IIDGLSIVIP DATA SEQUENCE TYNRAKILAI TLACLCNQKT IYDYEVIVAD DGSKENIEEI VREFESLLNI DATA SEQUENCE KYVRQKDYGY QLCAVRNLGL RAAKYNYVAI LDCDMAPNPL WVQSYMELLA DATA SEQUENCE VDDNVALIGP RKYIDTSKHT YLDFLSQKSL INEIPEIITN XXXXXXXXXN DATA SEQUENCE KSVDWRIEHF KNTDNLRLCN TPFRFFSGGN VAFAKKWLFR AGWFDEEFTH DATA SEQUENCE WGGEDNEFGY RLYREGCYFR SVEGAMAYHQ EPPGKENEXX XXXXXNITVQ DATA SEQUENCE LLQQKVPYFY RKKEKIESAT LKRVPLVSIY IPAYNCSKYI VRCVESALNQ DATA SEQUENCE TITDLEVCIC DDGSTDDTLR ILQEHYANHP RVRFISQKNK GIGSASNTAV DATA SEQUENCE RLCRGFYIGQ LDSDDFLEPD AVELCLDEFR KDLSLACVYT TNRNIDREGN DATA SEQUENCE LISNGYNWPI YSREKLTSAM ICHHFRMFTA RAWNLTEGFN ESISNAVDYD DATA SEQUENCE MYLKLSEVGP FKHINKICYN RVLHGXNTSI KKLDIQKENH FKVVNESLSR DATA SEQUENCE LGIKKYKYSP LTNLNECRKY TWEKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.591 176.600 -0.016 0.000 0.988 58 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 58 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 59 A N 0.666 123.475 122.820 -0.018 0.000 2.388 59 A HA 1.007 5.325 4.320 -0.004 0.000 0.280 59 A C 0.514 178.083 177.584 -0.024 0.000 1.377 59 A CA 0.129 52.154 52.037 -0.020 0.000 0.863 59 A CB 1.065 20.051 19.000 -0.022 0.000 1.416 59 A HN 2.168 nan 8.150 nan 0.000 0.517 60 V N -1.992 117.905 119.914 -0.028 0.000 3.268 60 V HA 0.486 4.603 4.120 -0.004 0.000 0.270 60 V C -1.994 174.076 176.094 -0.041 0.000 1.845 60 V CA -0.162 62.117 62.300 -0.035 0.000 1.004 60 V CB 1.614 33.421 31.823 -0.027 0.000 1.290 60 V HN 1.280 nan 8.190 nan 0.000 0.477 61 I N 1.589 122.127 120.570 -0.053 0.000 2.607 61 I HA 0.665 4.833 4.170 -0.004 0.000 0.290 61 I C -1.234 174.857 176.117 -0.044 0.000 1.129 61 I CA -0.145 61.117 61.300 -0.063 0.000 1.042 61 I CB 1.922 39.835 38.000 -0.144 0.000 1.242 61 I HN 0.841 nan 8.210 nan 0.000 0.421 62 D N 6.455 126.850 120.400 -0.008 0.000 2.494 62 D HA 0.620 5.257 4.640 -0.004 0.000 0.259 62 D C -0.702 175.629 176.300 0.052 0.000 1.109 62 D CA -0.205 53.803 54.000 0.014 0.000 1.040 62 D CB 1.810 42.627 40.800 0.028 0.000 1.175 62 D HN 0.549 nan 8.370 nan 0.000 0.584 63 I N -1.852 118.756 120.570 0.064 0.000 2.608 63 I HA 0.415 4.583 4.170 -0.004 0.000 0.295 63 I C -0.361 175.843 176.117 0.144 0.000 1.049 63 I CA -1.099 60.279 61.300 0.131 0.000 1.063 63 I CB 1.845 39.851 38.000 0.010 0.000 1.248 63 I HN 0.294 nan 8.210 nan 0.000 0.424 64 D N 4.791 125.335 120.400 0.239 0.000 2.631 64 D HA -0.185 4.453 4.640 -0.004 0.000 0.225 64 D C 1.057 177.438 176.300 0.134 0.000 1.189 64 D CA 0.563 54.679 54.000 0.194 0.000 0.871 64 D CB 1.220 42.159 40.800 0.232 0.000 1.224 64 D HN 0.829 nan 8.370 nan 0.000 0.510 65 A N 3.082 125.982 122.820 0.133 0.000 1.865 65 A HA -0.035 4.283 4.320 -0.004 0.000 0.217 65 A C 2.441 180.035 177.584 0.017 0.000 1.191 65 A CA 2.907 55.002 52.037 0.098 0.000 0.623 65 A CB -1.193 17.911 19.000 0.174 0.000 0.826 65 A HN 0.857 nan 8.150 nan 0.000 0.444 66 A N -1.414 121.400 122.820 -0.011 0.000 1.884 66 A HA -0.247 4.071 4.320 -0.004 0.000 0.219 66 A C 2.426 179.961 177.584 -0.080 0.000 1.197 66 A CA 2.853 54.775 52.037 -0.193 0.000 0.637 66 A CB -1.545 17.367 19.000 -0.147 0.000 0.827 66 A HN 0.522 nan 8.150 nan 0.000 0.450 67 T N -1.535 113.031 114.554 0.020 0.000 2.833 67 T HA -0.130 4.218 4.350 -0.004 0.000 0.269 67 T C 1.964 176.648 174.700 -0.027 0.000 1.054 67 T CA 1.931 64.047 62.100 0.027 0.000 1.135 67 T CB -0.255 68.676 68.868 0.105 0.000 0.869 67 T HN 0.537 nan 8.240 nan 0.000 0.466 68 K N -0.158 120.228 120.400 -0.023 0.000 2.103 68 K HA 0.108 4.425 4.320 -0.004 0.000 0.204 68 K C 2.110 178.687 176.600 -0.039 0.000 1.052 68 K CA 0.929 57.197 56.287 -0.032 0.000 0.945 68 K CB -0.105 32.387 32.500 -0.013 0.000 0.722 68 K HN 0.398 nan 8.250 nan 0.000 0.443 69 I N 0.547 121.084 120.570 -0.054 0.000 2.353 69 I HA -0.239 3.928 4.170 -0.004 0.000 0.248 69 I C 2.234 178.311 176.117 -0.068 0.000 1.119 69 I CA 1.020 62.278 61.300 -0.069 0.000 1.417 69 I CB -0.051 37.879 38.000 -0.117 0.000 1.078 69 I HN 0.164 nan 8.210 nan 0.000 0.421 70 M N -0.643 118.916 119.600 -0.068 0.000 2.200 70 M HA -0.177 4.301 4.480 -0.004 0.000 0.265 70 M C 2.432 178.709 176.300 -0.038 0.000 1.066 70 M CA 1.349 56.617 55.300 -0.053 0.000 1.127 70 M CB -0.482 32.092 32.600 -0.044 0.000 1.379 70 M HN 0.344 nan 8.290 nan 0.000 0.420 71 C N -0.621 118.657 119.300 -0.036 0.000 2.432 71 C HA -0.079 4.378 4.460 -0.004 0.000 0.280 71 C C 3.191 178.163 174.990 -0.030 0.000 1.353 71 C CA 1.215 60.215 59.018 -0.032 0.000 1.766 71 C CB -0.818 26.900 27.740 -0.036 0.000 1.924 71 C HN 0.593 nan 8.230 nan 0.000 0.509 72 S N 1.275 116.956 115.700 -0.032 0.000 2.348 72 S HA -0.094 4.374 4.470 -0.004 0.000 0.219 72 S C 1.730 176.313 174.600 -0.028 0.000 1.033 72 S CA 1.204 59.387 58.200 -0.028 0.000 0.974 72 S CB -0.353 62.831 63.200 -0.028 0.000 0.868 72 S HN 0.618 nan 8.310 nan 0.000 0.459 73 N N 1.870 120.550 118.700 -0.033 0.000 2.430 73 N HA -0.016 4.722 4.740 -0.004 0.000 0.186 73 N C 1.368 176.860 175.510 -0.029 0.000 1.032 73 N CA 1.062 54.093 53.050 -0.032 0.000 0.893 73 N CB -0.450 38.014 38.487 -0.038 0.000 0.957 73 N HN 0.516 nan 8.380 nan 0.000 0.442 74 A N 0.390 123.193 122.820 -0.028 0.000 2.238 74 A HA 0.098 4.416 4.320 -0.004 0.000 0.210 74 A C 0.811 178.381 177.584 -0.023 0.000 1.179 74 A CA 0.062 52.084 52.037 -0.026 0.000 0.827 74 A CB -0.002 18.983 19.000 -0.025 0.000 0.856 74 A HN 0.203 nan 8.150 nan 0.000 0.488 75 K N -2.533 117.854 120.400 -0.022 0.000 3.230 75 K HA -0.237 4.081 4.320 -0.004 0.000 0.285 75 K C 0.837 177.426 176.600 -0.018 0.000 1.196 75 K CA 0.466 56.741 56.287 -0.020 0.000 0.838 75 K CB -1.843 30.645 32.500 -0.019 0.000 1.262 75 K HN 0.652 nan 8.250 nan 0.000 0.492 76 A N 0.084 122.892 122.820 -0.020 0.000 2.220 76 A HA 0.365 4.682 4.320 -0.004 0.000 0.211 76 A C 0.680 178.253 177.584 -0.019 0.000 1.176 76 A CA 0.418 52.444 52.037 -0.018 0.000 0.834 76 A CB 0.512 19.501 19.000 -0.019 0.000 0.868 76 A HN 0.294 nan 8.150 nan 0.000 0.488 77 I N -1.788 118.770 120.570 -0.020 0.000 3.006 77 I HA 0.364 4.532 4.170 -0.004 0.000 0.306 77 I C -1.022 175.083 176.117 -0.019 0.000 1.250 77 I CA -0.561 60.727 61.300 -0.020 0.000 0.996 77 I CB 2.499 40.484 38.000 -0.025 0.000 1.261 77 I HN -0.015 nan 8.210 nan 0.000 0.442 78 S N 4.607 120.297 115.700 -0.017 0.000 2.532 78 S HA 0.780 5.248 4.470 -0.004 0.000 0.299 78 S C -1.304 173.287 174.600 -0.014 0.000 1.105 78 S CA -0.500 57.691 58.200 -0.015 0.000 1.018 78 S CB 0.946 64.138 63.200 -0.013 0.000 1.021 78 S HN 0.393 nan 8.310 nan 0.000 0.483 79 L N 4.907 126.122 121.223 -0.013 0.000 2.362 79 L HA 0.567 4.905 4.340 -0.004 0.000 0.271 79 L C 0.413 177.277 176.870 -0.009 0.000 1.002 79 L CA -1.035 53.798 54.840 -0.011 0.000 0.818 79 L CB 1.887 43.939 42.059 -0.011 0.000 1.298 79 L HN 0.743 nan 8.230 nan 0.000 0.420 80 N N 0.499 119.194 118.700 -0.007 0.000 2.467 80 N HA 0.020 4.758 4.740 -0.004 0.000 0.262 80 N C 0.245 175.752 175.510 -0.005 0.000 1.234 80 N CA -0.560 52.487 53.050 -0.006 0.000 0.952 80 N CB 1.646 40.130 38.487 -0.005 0.000 1.158 80 N HN 0.584 nan 8.380 nan 0.000 0.463 81 E N 0.811 121.009 120.200 -0.004 0.000 2.130 81 E HA -0.142 4.206 4.350 -0.004 0.000 0.196 81 E C 1.703 178.302 176.600 -0.001 0.000 0.998 81 E CA 1.010 57.409 56.400 -0.003 0.000 0.806 81 E CB -0.278 29.421 29.700 -0.003 0.000 0.738 81 E HN 0.549 nan 8.360 nan 0.000 0.459 82 V N 0.518 120.431 119.914 -0.001 0.000 2.220 82 V HA -0.290 3.828 4.120 -0.004 0.000 0.246 82 V C 2.388 178.484 176.094 0.003 0.000 1.049 82 V CA 2.302 64.603 62.300 0.001 0.000 1.003 82 V CB -0.610 31.213 31.823 0.000 0.000 0.634 82 V HN 0.391 nan 8.190 nan 0.000 0.444 83 E N 0.129 120.329 120.200 0.001 0.000 2.118 83 E HA -0.317 4.031 4.350 -0.004 0.000 0.195 83 E C 2.276 178.879 176.600 0.004 0.000 0.992 83 E CA 1.901 58.303 56.400 0.002 0.000 0.804 83 E CB -0.117 29.582 29.700 -0.001 0.000 0.741 83 E HN 0.568 nan 8.360 nan 0.000 0.458 84 K N 0.100 120.501 120.400 0.002 0.000 2.025 84 K HA -0.136 4.181 4.320 -0.004 0.000 0.207 84 K C 1.913 178.518 176.600 0.009 0.000 1.049 84 K CA 1.527 57.815 56.287 0.002 0.000 0.933 84 K CB 0.029 32.526 32.500 -0.004 0.000 0.714 84 K HN 0.077 nan 8.250 nan 0.000 0.438 85 N N 1.227 119.932 118.700 0.009 0.000 2.205 85 N HA -0.175 4.563 4.740 -0.004 0.000 0.186 85 N C 1.446 176.969 175.510 0.022 0.000 1.015 85 N CA 1.143 54.202 53.050 0.015 0.000 0.862 85 N CB -0.111 38.383 38.487 0.011 0.000 0.986 85 N HN 0.359 nan 8.380 nan 0.000 0.429 86 E N 0.391 120.602 120.200 0.018 0.000 2.031 86 E HA -0.076 4.271 4.350 -0.004 0.000 0.193 86 E C 1.867 178.487 176.600 0.034 0.000 0.994 86 E CA 0.858 57.272 56.400 0.022 0.000 0.800 86 E CB -0.046 29.663 29.700 0.015 0.000 0.752 86 E HN 0.335 nan 8.360 nan 0.000 0.447 87 I N 0.735 121.325 120.570 0.035 0.000 2.394 87 I HA -0.227 3.940 4.170 -0.004 0.000 0.251 87 I C 2.194 178.361 176.117 0.083 0.000 1.136 87 I CA 0.672 62.003 61.300 0.052 0.000 1.425 87 I CB -0.188 37.832 38.000 0.034 0.000 1.079 87 I HN 0.147 nan 8.210 nan 0.000 0.425 88 I N 0.664 121.275 120.570 0.067 0.000 2.163 88 I HA -0.271 3.897 4.170 -0.004 0.000 0.240 88 I C 2.853 179.051 176.117 0.135 0.000 1.081 88 I CA 1.771 63.130 61.300 0.097 0.000 1.353 88 I CB -0.449 37.586 38.000 0.058 0.000 1.054 88 I HN 0.302 nan 8.210 nan 0.000 0.407 89 S N 0.833 116.582 115.700 0.081 0.000 2.419 89 S HA -0.229 4.239 4.470 -0.004 0.000 0.233 89 S C 2.014 176.649 174.600 0.058 0.000 1.016 89 S CA 1.326 59.563 58.200 0.061 0.000 0.974 89 S CB -0.211 63.011 63.200 0.036 0.000 0.786 89 S HN 0.243 nan 8.310 nan 0.000 0.492 90 K N 0.558 121.001 120.400 0.072 0.000 2.026 90 K HA -0.082 4.236 4.320 -0.004 0.000 0.208 90 K C 1.970 178.611 176.600 0.068 0.000 1.048 90 K CA 1.624 57.946 56.287 0.060 0.000 0.929 90 K CB -0.849 31.692 32.500 0.068 0.000 0.713 90 K HN 0.543 nan 8.250 nan 0.000 0.439 91 Y N 0.685 120.992 120.300 0.013 0.000 2.224 91 Y HA -0.183 4.365 4.550 -0.004 0.000 0.289 91 Y C 1.892 177.800 175.900 0.013 0.000 1.146 91 Y CA 1.604 59.713 58.100 0.016 0.000 1.182 91 Y CB -0.073 38.398 38.460 0.018 0.000 0.983 91 Y HN -0.036 nan 8.280 nan 0.000 0.524 92 R N 0.712 121.212 120.500 0.002 0.000 2.105 92 R HA -0.174 4.163 4.340 -0.004 0.000 0.239 92 R C 2.231 178.460 176.300 -0.119 0.000 1.135 92 R CA 1.986 58.049 56.100 -0.061 0.000 0.967 92 R CB -0.447 29.874 30.300 0.035 0.000 0.861 92 R HN 0.778 nan 8.270 nan 0.000 0.442 93 E N -0.629 119.522 120.200 -0.082 0.000 2.102 93 E HA -0.033 4.315 4.350 -0.004 0.000 0.190 93 E C 1.872 178.413 176.600 -0.098 0.000 0.971 93 E CA 0.593 56.950 56.400 -0.072 0.000 0.821 93 E CB -0.583 29.096 29.700 -0.035 0.000 0.777 93 E HN 0.287 nan 8.360 nan 0.000 0.460 94 I N 1.979 122.482 120.570 -0.111 0.000 2.530 94 I HA -0.139 4.029 4.170 -0.004 0.000 0.257 94 I C 0.738 176.759 176.117 -0.160 0.000 1.179 94 I CA 1.679 62.916 61.300 -0.107 0.000 1.440 94 I CB 0.088 38.045 38.000 -0.072 0.000 1.087 94 I HN 0.358 nan 8.210 nan 0.000 0.440 95 T N -3.162 111.234 114.554 -0.265 0.000 3.483 95 T HA 0.570 4.917 4.350 -0.004 0.000 0.258 95 T C 0.480 175.066 174.700 -0.190 0.000 1.013 95 T CA -0.010 61.929 62.100 -0.269 0.000 1.078 95 T CB 0.867 69.441 68.868 -0.490 0.000 1.111 95 T HN 0.140 nan 8.240 nan 0.000 0.538 96 A N 0.966 123.714 122.820 -0.121 0.000 2.085 96 A HA 0.465 4.782 4.320 -0.004 0.000 0.208 96 A C 1.283 178.838 177.584 -0.048 0.000 1.191 96 A CA 0.048 52.039 52.037 -0.077 0.000 0.799 96 A CB -0.048 18.916 19.000 -0.060 0.000 0.877 96 A HN 0.472 nan 8.150 nan 0.000 0.473 97 K N 0.848 121.222 120.400 -0.043 0.000 2.218 97 K HA 0.147 4.464 4.320 -0.004 0.000 0.250 97 K C -0.373 176.215 176.600 -0.019 0.000 1.024 97 K CA 0.855 57.128 56.287 -0.023 0.000 0.842 97 K CB 0.102 32.594 32.500 -0.014 0.000 1.041 97 K HN 0.224 nan 8.250 nan 0.000 0.522 98 K N 0.101 120.496 120.400 -0.009 0.000 2.542 98 K HA 0.255 4.573 4.320 -0.004 0.000 0.259 98 K C -1.319 175.282 176.600 0.001 0.000 0.932 98 K CA -0.658 55.626 56.287 -0.005 0.000 0.820 98 K CB 1.982 34.479 32.500 -0.006 0.000 1.345 98 K HN 0.575 nan 8.250 nan 0.000 0.432 99 S N 2.134 117.837 115.700 0.004 0.000 2.549 99 S HA -0.015 4.453 4.470 -0.004 0.000 0.283 99 S C -0.315 174.288 174.600 0.006 0.000 1.320 99 S CA -0.278 57.927 58.200 0.009 0.000 1.058 99 S CB 0.187 63.398 63.200 0.018 0.000 0.882 99 S HN 0.469 nan 8.310 nan 0.000 0.498 100 E N 3.120 123.325 120.200 0.008 0.000 2.289 100 E HA 0.245 4.593 4.350 -0.004 0.000 0.278 100 E C -0.043 176.559 176.600 0.004 0.000 1.032 100 E CA -1.010 55.393 56.400 0.006 0.000 0.854 100 E CB 0.546 30.251 29.700 0.009 0.000 1.046 100 E HN 0.423 nan 8.360 nan 0.000 0.409 101 R N 2.266 122.763 120.500 -0.004 0.000 2.340 101 R HA 0.439 4.777 4.340 -0.004 0.000 0.300 101 R C -0.228 176.070 176.300 -0.003 0.000 1.069 101 R CA -0.419 55.673 56.100 -0.012 0.000 0.984 101 R CB 0.552 30.837 30.300 -0.025 0.000 1.003 101 R HN 0.593 nan 8.270 nan 0.000 0.459 102 A N 2.150 124.972 122.820 0.003 0.000 2.327 102 A HA 0.208 4.526 4.320 -0.004 0.000 0.255 102 A C -0.157 177.430 177.584 0.006 0.000 1.099 102 A CA -0.330 51.716 52.037 0.016 0.000 0.801 102 A CB 0.227 19.252 19.000 0.041 0.000 1.062 102 A HN 0.766 nan 8.150 nan 0.000 0.496 103 E N -0.276 119.931 120.200 0.011 0.000 2.175 103 E HA 0.516 4.864 4.350 -0.004 0.000 0.278 103 E C -0.925 175.673 176.600 -0.003 0.000 0.969 103 E CA -0.457 55.943 56.400 0.000 0.000 0.796 103 E CB 0.624 30.325 29.700 0.000 0.000 1.104 103 E HN 0.395 nan 8.360 nan 0.000 0.395 104 L N 3.512 124.723 121.223 -0.019 0.000 2.476 104 L HA 0.269 4.607 4.340 -0.004 0.000 0.264 104 L C 0.880 177.719 176.870 -0.051 0.000 1.224 104 L CA 0.459 55.276 54.840 -0.038 0.000 0.821 104 L CB -0.061 41.969 42.059 -0.047 0.000 1.101 104 L HN 0.615 nan 8.230 nan 0.000 0.488 105 K N -0.757 119.588 120.400 -0.092 0.000 2.197 105 K HA 0.480 4.797 4.320 -0.004 0.000 0.247 105 K C -0.883 175.642 176.600 -0.125 0.000 1.077 105 K CA -0.952 55.278 56.287 -0.095 0.000 0.882 105 K CB 0.688 33.129 32.500 -0.099 0.000 1.396 105 K HN 0.374 nan 8.250 nan 0.000 0.482 106 E N 1.333 121.470 120.200 -0.105 0.000 2.924 106 E HA -0.089 4.259 4.350 -0.004 0.000 0.236 106 E C -0.122 176.391 176.600 -0.144 0.000 1.028 106 E CA 0.072 56.417 56.400 -0.092 0.000 0.952 106 E CB 0.357 30.024 29.700 -0.055 0.000 0.918 106 E HN 0.333 nan 8.360 nan 0.000 0.536 107 V N 4.906 124.756 119.914 -0.108 0.000 2.304 107 V HA -0.081 4.036 4.120 -0.004 0.000 0.239 107 V C 0.284 176.341 176.094 -0.062 0.000 1.201 107 V CA 0.697 62.931 62.300 -0.110 0.000 1.254 107 V CB -0.249 31.536 31.823 -0.063 0.000 1.335 107 V HN 0.581 nan 8.190 nan 0.000 0.491 108 E N 7.543 127.700 120.200 -0.072 0.000 2.136 108 E HA 0.317 4.664 4.350 -0.004 0.000 0.246 108 E C -1.545 175.156 176.600 0.169 0.000 1.017 108 E CA -1.762 54.676 56.400 0.064 0.000 0.883 108 E CB 1.111 30.892 29.700 0.134 0.000 1.199 108 E HN 0.578 nan 8.360 nan 0.000 0.447 109 P HA -0.192 nan 4.420 nan 0.000 0.214 109 P C -0.020 177.352 177.300 0.120 0.000 1.164 109 P CA 1.371 64.532 63.100 0.103 0.000 0.942 109 P CB 0.230 31.948 31.700 0.029 0.000 0.791 110 I N -1.884 118.722 120.570 0.061 0.000 2.530 110 I HA 0.288 4.455 4.170 -0.004 0.000 0.297 110 I C -2.407 173.779 176.117 0.114 0.000 1.011 110 I CA -2.972 58.325 61.300 -0.006 0.000 1.107 110 I CB 1.909 39.808 38.000 -0.168 0.000 1.285 110 I HN -0.280 nan 8.210 nan 0.000 0.436 111 P HA 0.006 nan 4.420 nan 0.000 0.260 111 P C 0.487 177.974 177.300 0.310 0.000 1.185 111 P CA -0.161 63.121 63.100 0.303 0.000 0.763 111 P CB 0.426 32.385 31.700 0.432 0.000 0.776 112 L N 3.408 124.781 121.223 0.250 0.000 2.127 112 L HA -0.187 4.151 4.340 -0.004 0.000 0.211 112 L C 1.508 178.518 176.870 0.234 0.000 1.089 112 L CA 1.932 56.894 54.840 0.204 0.000 0.757 112 L CB -1.302 40.849 42.059 0.153 0.000 0.899 112 L HN 0.432 nan 8.230 nan 0.000 0.434 113 D N -2.826 117.749 120.400 0.293 0.000 2.363 113 D HA -0.193 4.445 4.640 -0.004 0.000 0.226 113 D C 0.816 177.368 176.300 0.419 0.000 1.020 113 D CA -0.209 53.982 54.000 0.318 0.000 0.892 113 D CB -0.444 40.536 40.800 0.300 0.000 0.900 113 D HN 0.245 nan 8.370 nan 0.000 0.531 114 W N 2.642 124.062 121.300 0.200 0.000 2.368 114 W HA 0.230 4.887 4.660 -0.004 0.000 0.316 114 W C -2.256 174.135 176.519 -0.213 0.000 1.375 114 W CA -2.227 55.106 57.345 -0.020 0.000 1.261 114 W CB 0.284 29.735 29.460 -0.016 0.000 1.298 114 W HN -0.074 nan 8.180 nan 0.000 0.539 115 P HA -0.137 nan 4.420 nan 0.000 0.269 115 P C 0.429 177.658 177.300 -0.119 0.000 1.185 115 P CA 0.939 63.714 63.100 -0.543 0.000 0.769 115 P CB 0.621 31.735 31.700 -0.978 0.000 0.809 116 S N 0.179 115.884 115.700 0.009 0.000 2.486 116 S HA -0.046 4.421 4.470 -0.004 0.000 0.220 116 S C 0.819 175.461 174.600 0.069 0.000 1.011 116 S CA 0.640 58.883 58.200 0.071 0.000 0.921 116 S CB -0.213 63.024 63.200 0.062 0.000 0.785 116 S HN 0.657 nan 8.310 nan 0.000 0.517 117 D N 0.779 121.219 120.400 0.066 0.000 2.463 117 D HA 0.141 4.779 4.640 -0.004 0.000 0.224 117 D C 0.005 176.347 176.300 0.069 0.000 1.174 117 D CA -0.184 53.847 54.000 0.051 0.000 0.829 117 D CB 0.044 40.847 40.800 0.005 0.000 0.993 117 D HN 0.175 nan 8.370 nan 0.000 0.497 118 L N 1.101 122.364 121.223 0.067 0.000 2.305 118 L HA 0.494 4.832 4.340 -0.004 0.000 0.284 118 L C -1.232 175.753 176.870 0.191 0.000 1.013 118 L CA 0.134 54.993 54.840 0.032 0.000 0.819 118 L CB 1.466 43.293 42.059 -0.387 0.000 1.227 118 L HN -0.151 nan 8.230 nan 0.000 0.417 119 T N 5.477 120.118 114.554 0.145 0.000 2.879 119 T HA 0.440 4.788 4.350 -0.004 0.000 0.290 119 T C -0.421 174.360 174.700 0.134 0.000 0.993 119 T CA -0.511 61.684 62.100 0.159 0.000 0.975 119 T CB 1.882 70.804 68.868 0.090 0.000 0.981 119 T HN 0.266 nan 8.240 nan 0.000 0.439 120 L N 4.589 125.904 121.223 0.152 0.000 2.349 120 L HA 0.411 4.748 4.340 -0.004 0.000 0.275 120 L C -2.014 174.908 176.870 0.085 0.000 1.115 120 L CA -2.012 52.898 54.840 0.117 0.000 0.820 120 L CB -0.128 41.999 42.059 0.112 0.000 1.135 120 L HN 0.402 nan 8.230 nan 0.000 0.445 121 P HA 0.031 nan 4.420 nan 0.000 0.261 121 P C -2.362 175.031 177.300 0.155 0.000 1.173 121 P CA -0.528 62.639 63.100 0.111 0.000 0.760 121 P CB -0.189 31.573 31.700 0.105 0.000 0.783 122 P HA -0.006 nan 4.420 nan 0.000 0.266 122 P C -0.105 177.277 177.300 0.137 0.000 1.193 122 P CA 0.337 63.507 63.100 0.117 0.000 0.770 122 P CB 0.384 32.145 31.700 0.102 0.000 0.836 123 L N 3.986 125.172 121.223 -0.062 0.000 2.466 123 L HA 0.304 4.641 4.340 -0.004 0.000 0.257 123 L C -1.680 174.754 176.870 -0.728 0.000 1.189 123 L CA -1.985 52.647 54.840 -0.346 0.000 0.813 123 L CB 0.040 41.956 42.059 -0.238 0.000 1.118 123 L HN 0.282 nan 8.230 nan 0.000 0.471 124 P HA 0.020 nan 4.420 nan 0.000 0.269 124 P C -0.518 176.550 177.300 -0.387 0.000 1.215 124 P CA -0.121 62.346 63.100 -1.056 0.000 0.780 124 P CB 0.564 31.584 31.700 -1.134 0.000 0.898 125 E N -0.201 119.901 120.200 -0.163 0.000 2.502 125 E HA 0.092 4.440 4.350 -0.004 0.000 0.194 125 E C 0.626 177.203 176.600 -0.039 0.000 1.062 125 E CA 0.209 56.562 56.400 -0.079 0.000 0.867 125 E CB 0.178 29.856 29.700 -0.037 0.000 0.888 125 E HN 0.386 nan 8.360 nan 0.000 0.510 126 S N -1.239 114.440 115.700 -0.035 0.000 2.611 126 S HA 0.045 4.513 4.470 -0.004 0.000 0.270 126 S C 0.756 175.416 174.600 0.099 0.000 1.131 126 S CA -0.142 58.088 58.200 0.049 0.000 0.826 126 S CB 0.953 64.203 63.200 0.083 0.000 1.095 126 S HN 0.102 nan 8.310 nan 0.000 0.461 127 T N 0.599 115.247 114.554 0.157 0.000 2.962 127 T HA -0.024 4.324 4.350 -0.004 0.000 0.270 127 T C 0.995 175.826 174.700 0.218 0.000 1.088 127 T CA 1.873 64.074 62.100 0.168 0.000 1.127 127 T CB -0.539 68.483 68.868 0.257 0.000 0.883 127 T HN 0.501 nan 8.240 nan 0.000 0.493 128 N N 1.058 119.958 118.700 0.334 0.000 2.187 128 N HA 0.044 4.781 4.740 -0.004 0.000 0.212 128 N C -0.176 175.687 175.510 0.588 0.000 1.152 128 N CA -0.297 53.066 53.050 0.521 0.000 0.872 128 N CB -0.167 38.602 38.487 0.471 0.000 1.025 128 N HN 0.248 nan 8.380 nan 0.000 0.514 129 D N 0.994 121.621 120.400 0.378 0.000 2.483 129 D HA -0.157 4.481 4.640 -0.004 0.000 0.261 129 D C 0.698 177.019 176.300 0.034 0.000 1.318 129 D CA -0.038 54.032 54.000 0.117 0.000 1.201 129 D CB -0.219 40.659 40.800 0.130 0.000 1.127 129 D HN 0.483 nan 8.370 nan 0.000 0.519 130 Y N 0.680 120.996 120.300 0.027 0.000 2.574 130 Y HA -0.078 4.470 4.550 -0.004 0.000 0.294 130 Y C 1.781 177.575 175.900 -0.176 0.000 1.142 130 Y CA -0.080 57.849 58.100 -0.284 0.000 1.314 130 Y CB -0.547 37.838 38.460 -0.125 0.000 0.991 130 Y HN 0.097 nan 8.280 nan 0.000 0.555 131 V N -0.044 119.759 119.914 -0.185 0.000 2.283 131 V HA -0.233 3.884 4.120 -0.004 0.000 0.243 131 V C 2.243 178.329 176.094 -0.014 0.000 1.039 131 V CA 1.765 64.025 62.300 -0.066 0.000 1.016 131 V CB -0.910 30.852 31.823 -0.101 0.000 0.650 131 V HN 0.722 nan 8.190 nan 0.000 0.449 132 W N 1.290 122.507 121.300 -0.138 0.000 2.350 132 W HA -0.179 4.479 4.660 -0.004 0.000 0.289 132 W C 2.308 178.765 176.519 -0.104 0.000 1.215 132 W CA 1.877 59.169 57.345 -0.087 0.000 1.236 132 W CB -0.235 29.199 29.460 -0.043 0.000 1.130 132 W HN 0.197 nan 8.180 nan 0.000 0.541 133 A N 0.699 123.378 122.820 -0.235 0.000 1.930 133 A HA 0.013 4.330 4.320 -0.004 0.000 0.217 133 A C 2.259 179.593 177.584 -0.416 0.000 1.175 133 A CA 1.825 53.556 52.037 -0.510 0.000 0.627 133 A CB -1.648 16.904 19.000 -0.746 0.000 0.815 133 A HN 0.412 nan 8.150 nan 0.000 0.443 134 G N 1.042 109.682 108.800 -0.267 0.000 2.491 134 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.218 134 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.218 134 G C 0.942 175.723 174.900 -0.199 0.000 1.180 134 G CA 0.893 45.886 45.100 -0.178 0.000 0.774 134 G HN 0.718 nan 8.290 nan 0.000 0.562 135 K N 0.483 120.748 120.400 -0.224 0.000 2.336 135 K HA 0.496 4.814 4.320 -0.004 0.000 0.290 135 K C -0.235 176.183 176.600 -0.302 0.000 1.067 135 K CA -0.170 55.991 56.287 -0.209 0.000 0.962 135 K CB 0.905 33.307 32.500 -0.162 0.000 1.008 135 K HN 0.275 nan 8.250 nan 0.000 0.467 136 R N 2.013 122.374 120.500 -0.231 0.000 2.824 136 R HA 0.127 4.465 4.340 -0.004 0.000 0.267 136 R C -1.398 174.804 176.300 -0.164 0.000 1.035 136 R CA -0.708 55.245 56.100 -0.245 0.000 0.887 136 R CB 1.170 31.264 30.300 -0.345 0.000 1.262 136 R HN 0.518 nan 8.270 nan 0.000 0.487 146 Q N 1.599 121.395 119.800 -0.006 0.000 2.364 146 Q HA 0.279 4.616 4.340 -0.004 0.000 0.267 146 Q C -0.473 175.537 176.000 0.018 0.000 0.999 146 Q CA 0.202 56.009 55.803 0.006 0.000 0.886 146 Q CB 0.616 29.357 28.738 0.005 0.000 1.243 146 Q HN 0.170 nan 8.270 nan 0.000 0.415 147 L N 2.633 123.878 121.223 0.038 0.000 2.376 147 L HA 0.441 4.778 4.340 -0.004 0.000 0.267 147 L C -0.052 176.866 176.870 0.081 0.000 1.035 147 L CA -1.116 53.762 54.840 0.064 0.000 0.800 147 L CB 1.010 43.133 42.059 0.106 0.000 1.290 147 L HN 0.581 nan 8.230 nan 0.000 0.462 148 I N 3.214 123.848 120.570 0.107 0.000 2.310 148 I HA 0.153 4.320 4.170 -0.004 0.000 0.287 148 I C -0.084 176.137 176.117 0.174 0.000 1.073 148 I CA -0.407 60.959 61.300 0.110 0.000 1.216 148 I CB 0.955 39.011 38.000 0.093 0.000 1.415 148 I HN 0.308 nan 8.210 nan 0.000 0.480 149 I N 6.693 127.341 120.570 0.130 0.000 2.349 149 I HA -0.000 4.167 4.170 -0.004 0.000 0.302 149 I C 1.320 177.480 176.117 0.071 0.000 1.180 149 I CA 0.060 61.417 61.300 0.095 0.000 1.405 149 I CB -0.773 37.240 38.000 0.021 0.000 1.474 149 I HN 0.463 nan 8.210 nan 0.000 0.632 150 D N 3.882 124.338 120.400 0.093 0.000 2.146 150 D HA 0.142 4.780 4.640 -0.004 0.000 0.209 150 D C 1.020 177.105 176.300 -0.357 0.000 0.973 150 D CA 0.808 54.799 54.000 -0.016 0.000 0.860 150 D CB 0.127 41.009 40.800 0.137 0.000 1.015 150 D HN 0.447 nan 8.370 nan 0.000 0.465 151 G N -0.888 107.521 108.800 -0.653 0.000 2.570 151 G HA2 0.468 4.426 3.960 -0.004 0.000 0.310 151 G HA3 0.468 4.426 3.960 -0.004 0.000 0.310 151 G C -2.154 172.477 174.900 -0.448 0.000 1.266 151 G CA -0.566 43.848 45.100 -1.142 0.000 0.825 151 G HN 0.228 nan 8.290 nan 0.000 0.483 152 L N 1.516 122.691 121.223 -0.081 0.000 2.446 152 L HA 0.609 4.946 4.340 -0.004 0.000 0.268 152 L C -0.667 176.484 176.870 0.468 0.000 0.975 152 L CA -0.473 54.503 54.840 0.227 0.000 0.848 152 L CB 1.358 43.456 42.059 0.064 0.000 1.225 152 L HN 0.444 nan 8.230 nan 0.000 0.410 153 S N 6.488 122.440 115.700 0.420 0.000 2.416 153 S HA 0.497 4.965 4.470 -0.004 0.000 0.287 153 S C 0.167 174.863 174.600 0.159 0.000 1.139 153 S CA -0.342 58.014 58.200 0.260 0.000 1.058 153 S CB 0.316 63.588 63.200 0.119 0.000 0.967 153 S HN 0.459 nan 8.310 nan 0.000 0.495 154 I N 3.666 124.354 120.570 0.197 0.000 2.312 154 I HA 0.242 4.409 4.170 -0.004 0.000 0.291 154 I C -0.344 175.827 176.117 0.091 0.000 1.031 154 I CA -0.570 60.836 61.300 0.177 0.000 1.293 154 I CB 0.913 39.057 38.000 0.240 0.000 1.403 154 I HN 0.216 nan 8.210 nan 0.000 0.484 155 V N 8.099 128.044 119.914 0.052 0.000 2.370 155 V HA 0.366 4.484 4.120 -0.004 0.000 0.279 155 V C 0.217 176.306 176.094 -0.007 0.000 1.029 155 V CA -0.353 61.954 62.300 0.013 0.000 0.870 155 V CB 1.433 33.254 31.823 -0.004 0.000 0.984 155 V HN 0.478 nan 8.190 nan 0.000 0.451 156 I N 7.438 127.994 120.570 -0.024 0.000 2.371 156 I HA 0.340 4.508 4.170 -0.004 0.000 0.282 156 I C -2.532 173.556 176.117 -0.049 0.000 1.031 156 I CA -2.031 59.241 61.300 -0.048 0.000 1.180 156 I CB 1.762 39.721 38.000 -0.069 0.000 1.336 156 I HN 0.389 nan 8.210 nan 0.000 0.467 157 P HA 0.152 nan 4.420 nan 0.000 0.271 157 P C -0.570 176.707 177.300 -0.039 0.000 1.226 157 P CA 0.234 63.293 63.100 -0.069 0.000 0.765 157 P CB 0.774 32.414 31.700 -0.100 0.000 0.835 158 T N 3.257 117.804 114.554 -0.012 0.000 2.900 158 T HA 0.499 4.847 4.350 -0.004 0.000 0.295 158 T C -1.682 173.086 174.700 0.113 0.000 1.044 158 T CA -0.221 61.897 62.100 0.030 0.000 0.995 158 T CB 0.925 69.809 68.868 0.028 0.000 1.072 158 T HN 0.174 nan 8.240 nan 0.000 0.473 159 Y N 3.147 123.419 120.300 -0.046 0.000 2.278 159 Y HA 0.269 4.817 4.550 -0.004 0.000 0.328 159 Y C -0.037 175.852 175.900 -0.018 0.000 1.166 159 Y CA -1.087 56.989 58.100 -0.040 0.000 1.211 159 Y CB 0.192 38.605 38.460 -0.077 0.000 1.167 159 Y HN 0.781 nan 8.280 nan 0.000 0.434 160 N N 4.820 123.245 118.700 -0.459 0.000 2.725 160 N HA -0.203 4.535 4.740 -0.004 0.000 0.251 160 N C -0.682 174.705 175.510 -0.204 0.000 1.031 160 N CA 1.008 53.817 53.050 -0.403 0.000 0.720 160 N CB -0.427 37.662 38.487 -0.663 0.000 0.930 160 N HN 0.733 nan 8.380 nan 0.000 0.543 161 R N -1.205 119.226 120.500 -0.115 0.000 2.635 161 R HA 0.295 4.633 4.340 -0.004 0.000 0.393 161 R C 1.333 177.605 176.300 -0.045 0.000 1.070 161 R CA 0.338 56.398 56.100 -0.067 0.000 1.118 161 R CB 0.178 30.447 30.300 -0.052 0.000 1.341 161 R HN 0.218 nan 8.270 nan 0.000 0.628 162 A N 2.014 124.808 122.820 -0.044 0.000 1.906 162 A HA -0.323 3.995 4.320 -0.004 0.000 0.222 162 A C 1.934 179.520 177.584 0.003 0.000 1.282 162 A CA 1.875 53.897 52.037 -0.025 0.000 0.675 162 A CB -0.222 18.767 19.000 -0.017 0.000 0.838 162 A HN 0.362 nan 8.150 nan 0.000 0.469 163 K N -0.871 119.548 120.400 0.032 0.000 2.097 163 K HA -0.017 4.301 4.320 -0.004 0.000 0.206 163 K C 1.897 178.539 176.600 0.070 0.000 1.049 163 K CA 1.514 57.852 56.287 0.085 0.000 0.933 163 K CB -0.336 32.219 32.500 0.091 0.000 0.717 163 K HN 0.592 nan 8.250 nan 0.000 0.442 164 I N 1.002 121.583 120.570 0.018 0.000 2.353 164 I HA -0.222 3.946 4.170 -0.004 0.000 0.248 164 I C 2.310 178.386 176.117 -0.069 0.000 1.119 164 I CA 0.508 61.797 61.300 -0.019 0.000 1.417 164 I CB -0.123 37.854 38.000 -0.038 0.000 1.078 164 I HN 0.104 nan 8.210 nan 0.000 0.421 165 L N 1.300 122.478 121.223 -0.075 0.000 2.083 165 L HA -0.108 4.230 4.340 -0.004 0.000 0.209 165 L C 2.535 179.299 176.870 -0.176 0.000 1.083 165 L CA 2.038 56.803 54.840 -0.125 0.000 0.752 165 L CB -0.772 41.226 42.059 -0.101 0.000 0.899 165 L HN 0.151 nan 8.230 nan 0.000 0.433 166 A N 0.168 122.927 122.820 -0.101 0.000 1.883 166 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 166 A C 2.290 179.850 177.584 -0.040 0.000 1.186 166 A CA 2.357 54.340 52.037 -0.089 0.000 0.624 166 A CB -1.005 18.030 19.000 0.058 0.000 0.822 166 A HN 0.541 nan 8.150 nan 0.000 0.444 167 I N -0.703 119.883 120.570 0.026 0.000 2.226 167 I HA -0.239 3.929 4.170 -0.004 0.000 0.245 167 I C 2.646 178.612 176.117 -0.252 0.000 1.100 167 I CA 1.724 62.986 61.300 -0.063 0.000 1.374 167 I CB -0.679 37.216 38.000 -0.176 0.000 1.057 167 I HN 0.275 nan 8.210 nan 0.000 0.413 168 T N 1.463 115.858 114.554 -0.263 0.000 2.622 168 T HA -0.180 4.168 4.350 -0.004 0.000 0.266 168 T C 1.937 176.443 174.700 -0.324 0.000 1.047 168 T CA 1.494 63.415 62.100 -0.299 0.000 1.159 168 T CB -0.425 68.280 68.868 -0.272 0.000 0.863 168 T HN 0.238 nan 8.240 nan 0.000 0.422 169 L N 0.755 121.718 121.223 -0.434 0.000 2.081 169 L HA -0.167 4.171 4.340 -0.004 0.000 0.212 169 L C 3.009 179.617 176.870 -0.437 0.000 1.080 169 L CA 1.305 55.769 54.840 -0.627 0.000 0.754 169 L CB -0.731 40.546 42.059 -1.304 0.000 0.893 169 L HN 0.254 nan 8.230 nan 0.000 0.433 170 A N -0.773 121.921 122.820 -0.210 0.000 1.877 170 A HA -0.229 4.089 4.320 -0.004 0.000 0.216 170 A C 2.376 180.019 177.584 0.097 0.000 1.186 170 A CA 1.919 54.084 52.037 0.213 0.000 0.620 170 A CB -1.159 18.083 19.000 0.403 0.000 0.822 170 A HN 0.550 nan 8.150 nan 0.000 0.443 171 C N -0.776 118.489 119.300 -0.057 0.000 2.432 171 C HA 0.035 4.493 4.460 -0.004 0.000 0.280 171 C C 2.475 177.434 174.990 -0.052 0.000 1.353 171 C CA 0.704 59.679 59.018 -0.071 0.000 1.766 171 C CB -1.451 26.176 27.740 -0.189 0.000 1.924 171 C HN 0.601 nan 8.230 nan 0.000 0.509 172 L N -0.498 120.671 121.223 -0.090 0.000 2.376 172 L HA -0.111 4.226 4.340 -0.004 0.000 0.219 172 L C 2.325 179.272 176.870 0.128 0.000 1.133 172 L CA 0.736 55.552 54.840 -0.040 0.000 0.816 172 L CB -0.447 41.566 42.059 -0.077 0.000 0.933 172 L HN 0.455 nan 8.230 nan 0.000 0.449 173 C N -0.193 119.186 119.300 0.133 0.000 2.464 173 C HA -0.062 4.396 4.460 -0.004 0.000 0.278 173 C C 1.903 177.002 174.990 0.182 0.000 1.375 173 C CA 0.467 59.606 59.018 0.202 0.000 1.761 173 C CB -1.144 26.743 27.740 0.245 0.000 1.944 173 C HN 0.547 nan 8.230 nan 0.000 0.509 174 N N 0.411 119.194 118.700 0.138 0.000 2.322 174 N HA 0.019 4.757 4.740 -0.004 0.000 0.216 174 N C -0.206 175.369 175.510 0.108 0.000 1.144 174 N CA -0.160 52.961 53.050 0.118 0.000 0.830 174 N CB 0.106 38.654 38.487 0.101 0.000 1.034 174 N HN 0.494 nan 8.380 nan 0.000 0.484 175 Q N 1.401 121.279 119.800 0.131 0.000 2.297 175 Q HA 0.141 4.479 4.340 -0.004 0.000 0.267 175 Q C -0.200 175.877 176.000 0.128 0.000 1.006 175 Q CA 0.560 56.422 55.803 0.098 0.000 0.896 175 Q CB 0.959 29.693 28.738 -0.007 0.000 1.186 175 Q HN 0.158 nan 8.270 nan 0.000 0.392 176 K N 2.161 122.617 120.400 0.094 0.000 2.299 176 K HA 0.346 4.663 4.320 -0.004 0.000 0.268 176 K C -0.268 176.385 176.600 0.090 0.000 1.075 176 K CA -0.136 56.205 56.287 0.090 0.000 0.936 176 K CB 1.035 33.574 32.500 0.065 0.000 1.228 176 K HN 0.481 nan 8.250 nan 0.000 0.454 177 T N 0.925 115.553 114.554 0.124 0.000 2.840 177 T HA 0.317 4.665 4.350 -0.004 0.000 0.317 177 T C 0.325 175.106 174.700 0.135 0.000 1.401 177 T CA -0.789 61.400 62.100 0.149 0.000 1.028 177 T CB 0.889 69.865 68.868 0.181 0.000 1.317 177 T HN 0.548 nan 8.240 nan 0.000 0.495 178 I N 0.208 120.815 120.570 0.061 0.000 3.875 178 I HA 0.453 4.621 4.170 -0.004 0.000 0.329 178 I C -0.777 175.218 176.117 -0.205 0.000 1.295 178 I CA -0.414 60.817 61.300 -0.115 0.000 1.129 178 I CB -0.220 37.616 38.000 -0.273 0.000 1.008 178 I HN 0.328 nan 8.210 nan 0.000 0.413 179 Y N 1.117 121.446 120.300 0.048 0.000 2.419 179 Y HA 0.495 5.042 4.550 -0.004 0.000 0.328 179 Y C 0.036 176.010 175.900 0.123 0.000 1.162 179 Y CA -0.950 57.169 58.100 0.031 0.000 1.174 179 Y CB 0.596 39.041 38.460 -0.024 0.000 1.228 179 Y HN -0.025 nan 8.280 nan 0.000 0.473 180 D N 1.782 122.292 120.400 0.183 0.000 2.308 180 D HA 0.181 4.818 4.640 -0.004 0.000 0.251 180 D C -1.012 175.396 176.300 0.179 0.000 1.127 180 D CA 0.306 54.369 54.000 0.105 0.000 0.876 180 D CB 0.352 41.156 40.800 0.007 0.000 1.176 180 D HN 0.456 nan 8.370 nan 0.000 0.446 181 Y N -1.072 119.333 120.300 0.175 0.000 2.524 181 Y HA 0.520 5.067 4.550 -0.004 0.000 0.347 181 Y C -0.433 175.658 175.900 0.317 0.000 1.005 181 Y CA -1.330 56.938 58.100 0.280 0.000 1.025 181 Y CB 1.031 39.618 38.460 0.212 0.000 1.275 181 Y HN 0.289 nan 8.280 nan 0.000 0.460 182 E N 1.501 121.979 120.200 0.463 0.000 2.221 182 E HA 0.754 5.101 4.350 -0.004 0.000 0.268 182 E C -1.728 175.007 176.600 0.225 0.000 0.933 182 E CA -1.302 55.223 56.400 0.210 0.000 0.809 182 E CB 2.594 32.323 29.700 0.049 0.000 1.190 182 E HN 0.482 nan 8.360 nan 0.000 0.406 183 V N 3.131 123.130 119.914 0.141 0.000 2.378 183 V HA 0.290 4.408 4.120 -0.004 0.000 0.288 183 V C -0.725 175.406 176.094 0.062 0.000 1.016 183 V CA -0.721 61.647 62.300 0.113 0.000 0.840 183 V CB 0.825 32.699 31.823 0.085 0.000 0.994 183 V HN 0.580 nan 8.190 nan 0.000 0.431 184 I N 5.585 126.185 120.570 0.050 0.000 2.328 184 I HA 0.324 4.492 4.170 -0.004 0.000 0.287 184 I C 0.045 176.176 176.117 0.023 0.000 1.012 184 I CA -0.220 61.100 61.300 0.033 0.000 1.195 184 I CB 1.700 39.711 38.000 0.018 0.000 1.350 184 I HN 0.270 nan 8.210 nan 0.000 0.464 185 V N 6.496 126.442 119.914 0.054 0.000 2.339 185 V HA 0.484 4.602 4.120 -0.004 0.000 0.261 185 V C 0.675 176.766 176.094 -0.005 0.000 1.058 185 V CA -0.578 61.760 62.300 0.064 0.000 0.897 185 V CB 0.735 32.660 31.823 0.168 0.000 1.052 185 V HN 0.820 nan 8.190 nan 0.000 0.480 186 A N 3.983 126.775 122.820 -0.047 0.000 2.343 186 A HA 0.403 4.721 4.320 -0.004 0.000 0.305 186 A C 0.039 177.575 177.584 -0.079 0.000 1.308 186 A CA -0.340 51.637 52.037 -0.100 0.000 0.949 186 A CB 0.029 18.984 19.000 -0.075 0.000 1.148 186 A HN 0.743 nan 8.150 nan 0.000 0.545 187 D N 2.352 122.673 120.400 -0.132 0.000 2.313 187 D HA 0.189 4.827 4.640 -0.004 0.000 0.239 187 D C -0.720 175.576 176.300 -0.007 0.000 1.142 187 D CA -0.206 53.782 54.000 -0.020 0.000 0.847 187 D CB 1.099 41.920 40.800 0.035 0.000 1.082 187 D HN 0.444 nan 8.370 nan 0.000 0.480 188 D N 2.712 123.134 120.400 0.038 0.000 2.619 188 D HA 0.314 4.952 4.640 -0.004 0.000 0.224 188 D C 0.929 177.293 176.300 0.107 0.000 1.133 188 D CA -0.037 53.963 54.000 -0.000 0.000 1.017 188 D CB -0.633 40.080 40.800 -0.146 0.000 1.077 188 D HN 0.582 nan 8.370 nan 0.000 0.503 189 G N 2.454 111.327 108.800 0.122 0.000 2.386 189 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.295 189 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.295 189 G C 0.311 175.368 174.900 0.262 0.000 0.979 189 G CA 0.489 45.690 45.100 0.167 0.000 1.193 189 G HN 0.435 nan 8.290 nan 0.000 0.508 190 S N -0.711 115.121 115.700 0.220 0.000 2.584 190 S HA 0.357 4.825 4.470 -0.004 0.000 0.273 190 S C 1.453 176.081 174.600 0.046 0.000 1.311 190 S CA -0.085 58.165 58.200 0.083 0.000 1.034 190 S CB 1.975 65.156 63.200 -0.031 0.000 0.939 190 S HN 0.563 nan 8.310 nan 0.000 0.513 191 K N 1.508 121.898 120.400 -0.018 0.000 2.137 191 K HA 0.036 4.353 4.320 -0.004 0.000 0.202 191 K C 0.095 176.686 176.600 -0.016 0.000 1.052 191 K CA 0.583 56.872 56.287 0.004 0.000 0.961 191 K CB 0.051 32.552 32.500 0.002 0.000 0.741 191 K HN 0.674 nan 8.250 nan 0.000 0.452 192 E N 1.760 121.925 120.200 -0.058 0.000 2.436 192 E HA -0.109 4.239 4.350 -0.004 0.000 0.262 192 E C -0.170 176.415 176.600 -0.025 0.000 1.063 192 E CA -0.129 56.242 56.400 -0.048 0.000 0.944 192 E CB 0.220 29.875 29.700 -0.075 0.000 0.950 192 E HN 0.132 nan 8.360 nan 0.000 0.444 193 N N 3.473 122.159 118.700 -0.024 0.000 2.605 193 N HA -0.049 4.689 4.740 -0.004 0.000 0.282 193 N C 0.564 176.039 175.510 -0.058 0.000 1.206 193 N CA 0.016 53.047 53.050 -0.031 0.000 1.074 193 N CB 0.049 38.517 38.487 -0.033 0.000 1.434 193 N HN 0.431 nan 8.380 nan 0.000 0.506 194 I N 1.071 121.612 120.570 -0.048 0.000 2.394 194 I HA -0.188 3.979 4.170 -0.004 0.000 0.251 194 I C 2.148 178.096 176.117 -0.282 0.000 1.136 194 I CA 0.760 62.014 61.300 -0.076 0.000 1.425 194 I CB -0.735 37.315 38.000 0.082 0.000 1.079 194 I HN 0.588 nan 8.210 nan 0.000 0.425 195 E N 1.463 121.400 120.200 -0.439 0.000 2.085 195 E HA -0.305 4.043 4.350 -0.004 0.000 0.194 195 E C 2.085 178.495 176.600 -0.317 0.000 0.994 195 E CA 1.733 57.750 56.400 -0.638 0.000 0.801 195 E CB -0.082 29.362 29.700 -0.426 0.000 0.743 195 E HN 0.545 nan 8.360 nan 0.000 0.453 196 E N 0.038 120.130 120.200 -0.180 0.000 2.160 196 E HA -0.208 4.140 4.350 -0.004 0.000 0.195 196 E C 2.047 178.595 176.600 -0.086 0.000 0.991 196 E CA 1.234 57.570 56.400 -0.106 0.000 0.810 196 E CB 0.003 29.665 29.700 -0.063 0.000 0.742 196 E HN 0.313 nan 8.360 nan 0.000 0.466 197 I N 0.686 121.202 120.570 -0.091 0.000 2.202 197 I HA -0.207 3.960 4.170 -0.004 0.000 0.242 197 I C 2.524 178.661 176.117 0.034 0.000 1.091 197 I CA 0.691 61.975 61.300 -0.027 0.000 1.368 197 I CB -1.282 36.691 38.000 -0.046 0.000 1.058 197 I HN 0.103 nan 8.210 nan 0.000 0.410 198 V N 1.685 121.552 119.914 -0.078 0.000 2.231 198 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 198 V C 2.723 178.828 176.094 0.018 0.000 1.054 198 V CA 2.013 64.288 62.300 -0.042 0.000 1.015 198 V CB -0.821 30.899 31.823 -0.171 0.000 0.638 198 V HN 0.403 nan 8.190 nan 0.000 0.444 199 R N -0.017 120.453 120.500 -0.051 0.000 2.127 199 R HA -0.211 4.127 4.340 -0.004 0.000 0.238 199 R C 2.131 178.415 176.300 -0.028 0.000 1.134 199 R CA 1.490 57.569 56.100 -0.035 0.000 0.975 199 R CB -0.337 29.927 30.300 -0.059 0.000 0.865 199 R HN 0.429 nan 8.270 nan 0.000 0.447 200 E N -0.109 120.066 120.200 -0.041 0.000 2.511 200 E HA -0.057 4.291 4.350 -0.004 0.000 0.196 200 E C 0.229 176.643 176.600 -0.310 0.000 1.066 200 E CA 0.717 57.024 56.400 -0.155 0.000 0.871 200 E CB 0.087 29.666 29.700 -0.201 0.000 0.863 200 E HN 0.284 nan 8.360 nan 0.000 0.520 201 F N -0.661 119.234 119.950 -0.092 0.000 2.798 201 F HA 0.261 4.786 4.527 -0.004 0.000 0.328 201 F C 1.334 177.114 175.800 -0.033 0.000 1.098 201 F CA -0.281 57.679 58.000 -0.066 0.000 1.172 201 F CB 0.624 39.571 39.000 -0.087 0.000 1.072 201 F HN 0.010 nan 8.300 nan 0.000 0.555 202 E N -0.044 120.218 120.200 0.104 0.000 2.333 202 E HA -0.141 4.207 4.350 -0.004 0.000 0.198 202 E C 1.660 178.288 176.600 0.046 0.000 1.007 202 E CA 1.442 57.882 56.400 0.067 0.000 0.845 202 E CB -0.222 29.499 29.700 0.035 0.000 0.766 202 E HN 0.319 nan 8.360 nan 0.000 0.507 203 S N -0.312 115.405 115.700 0.028 0.000 2.577 203 S HA 0.195 4.663 4.470 -0.004 0.000 0.219 203 S C 1.458 176.077 174.600 0.032 0.000 0.962 203 S CA -0.115 58.095 58.200 0.017 0.000 0.921 203 S CB 0.175 63.372 63.200 -0.005 0.000 0.789 203 S HN 0.133 nan 8.310 nan 0.000 0.497 204 L N -0.607 120.659 121.223 0.070 0.000 2.854 204 L HA 0.531 4.868 4.340 -0.004 0.000 0.249 204 L C -0.166 176.771 176.870 0.112 0.000 1.091 204 L CA 0.198 55.098 54.840 0.101 0.000 0.935 204 L CB 0.455 42.602 42.059 0.147 0.000 1.367 204 L HN 0.210 nan 8.230 nan 0.000 0.524 205 L N -0.599 120.694 121.223 0.117 0.000 2.371 205 L HA 0.397 4.735 4.340 -0.004 0.000 0.262 205 L C -0.664 176.223 176.870 0.029 0.000 1.006 205 L CA -0.670 54.210 54.840 0.067 0.000 0.818 205 L CB 1.961 44.084 42.059 0.107 0.000 1.354 205 L HN -0.147 nan 8.230 nan 0.000 0.415 206 N N 2.143 120.827 118.700 -0.026 0.000 2.968 206 N HA 0.316 5.053 4.740 -0.004 0.000 0.271 206 N C -0.700 174.822 175.510 0.020 0.000 1.174 206 N CA 0.053 53.098 53.050 -0.010 0.000 1.096 206 N CB 0.025 38.493 38.487 -0.032 0.000 1.403 206 N HN 0.388 nan 8.380 nan 0.000 0.522 207 I N 0.759 121.353 120.570 0.039 0.000 2.428 207 I HA 0.416 4.584 4.170 -0.004 0.000 0.296 207 I C -0.516 175.634 176.117 0.056 0.000 0.985 207 I CA -0.618 60.712 61.300 0.051 0.000 1.260 207 I CB 0.783 38.818 38.000 0.058 0.000 1.389 207 I HN 0.019 nan 8.210 nan 0.000 0.484 208 K N 5.469 125.909 120.400 0.067 0.000 2.385 208 K HA 0.449 4.767 4.320 -0.004 0.000 0.248 208 K C -1.746 174.944 176.600 0.150 0.000 0.955 208 K CA -0.492 55.844 56.287 0.082 0.000 0.816 208 K CB 1.561 34.085 32.500 0.041 0.000 1.250 208 K HN 0.450 nan 8.250 nan 0.000 0.434 209 Y N 1.077 121.377 120.300 -0.000 0.000 2.338 209 Y HA 0.583 5.130 4.550 -0.004 0.000 0.333 209 Y C -1.432 174.470 175.900 0.003 0.000 0.968 209 Y CA -0.969 57.130 58.100 -0.001 0.000 1.123 209 Y CB 1.210 39.672 38.460 0.002 0.000 1.165 209 Y HN 0.249 nan 8.280 nan 0.000 0.452 210 V N 7.106 126.729 119.914 -0.485 0.000 2.540 210 V HA 0.647 4.765 4.120 -0.004 0.000 0.302 210 V C -0.679 175.039 176.094 -0.627 0.000 1.035 210 V CA -0.931 61.120 62.300 -0.414 0.000 0.873 210 V CB 1.745 33.456 31.823 -0.186 0.000 0.992 210 V HN 0.764 nan 8.190 nan 0.000 0.428 211 R N 3.302 123.517 120.500 -0.475 0.000 2.673 211 R HA 0.677 5.014 4.340 -0.004 0.000 0.281 211 R C -1.107 175.121 176.300 -0.120 0.000 0.991 211 R CA -0.532 55.368 56.100 -0.332 0.000 0.896 211 R CB 2.318 32.416 30.300 -0.336 0.000 1.201 211 R HN 0.933 nan 8.270 nan 0.000 0.457 212 Q N 2.132 121.907 119.800 -0.042 0.000 2.433 212 Q HA 0.421 4.759 4.340 -0.004 0.000 0.279 212 Q C -1.202 174.847 176.000 0.082 0.000 1.105 212 Q CA -1.349 54.470 55.803 0.026 0.000 0.815 212 Q CB 2.080 30.866 28.738 0.080 0.000 1.403 212 Q HN 0.465 nan 8.270 nan 0.000 0.435 213 K N 0.303 120.750 120.400 0.078 0.000 2.336 213 K HA 0.091 4.409 4.320 -0.004 0.000 0.262 213 K C -0.309 176.437 176.600 0.244 0.000 0.992 213 K CA -0.325 56.025 56.287 0.105 0.000 0.927 213 K CB 0.306 32.821 32.500 0.025 0.000 0.956 213 K HN 0.575 nan 8.250 nan 0.000 0.495 214 D N 1.763 122.279 120.400 0.194 0.000 2.339 214 D HA 0.025 4.662 4.640 -0.004 0.000 0.256 214 D C -1.027 175.437 176.300 0.272 0.000 1.214 214 D CA -0.200 53.916 54.000 0.194 0.000 0.877 214 D CB 0.122 41.009 40.800 0.144 0.000 1.111 214 D HN 0.635 nan 8.370 nan 0.000 0.478 215 Y N 2.256 122.545 120.300 -0.017 0.000 2.712 215 Y HA 0.502 5.050 4.550 -0.004 0.000 0.287 215 Y C 0.232 176.120 175.900 -0.020 0.000 0.944 215 Y CA -0.716 57.377 58.100 -0.012 0.000 1.122 215 Y CB 0.189 38.644 38.460 -0.008 0.000 1.182 215 Y HN 0.534 nan 8.280 nan 0.000 0.632 216 G N 0.540 109.272 108.800 -0.114 0.000 2.760 216 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.246 216 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.246 216 G C -0.975 173.765 174.900 -0.268 0.000 1.359 216 G CA -0.611 44.398 45.100 -0.150 0.000 0.861 216 G HN 0.742 nan 8.290 nan 0.000 0.541 217 Y N 1.711 121.841 120.300 -0.282 0.000 2.784 217 Y HA 0.331 4.879 4.550 -0.004 0.000 0.355 217 Y C 1.438 177.163 175.900 -0.292 0.000 1.198 217 Y CA 0.922 58.858 58.100 -0.274 0.000 1.588 217 Y CB 0.406 38.769 38.460 -0.161 0.000 1.220 217 Y HN 0.375 nan 8.280 nan 0.000 0.517 218 Q N 6.562 126.061 119.800 -0.501 0.000 2.182 218 Q HA 0.059 4.397 4.340 -0.004 0.000 0.270 218 Q C 1.729 177.544 176.000 -0.308 0.000 0.861 218 Q CA -0.095 55.469 55.803 -0.398 0.000 1.098 218 Q CB 0.437 28.812 28.738 -0.604 0.000 1.188 218 Q HN 0.947 nan 8.270 nan 0.000 0.464 219 L N -0.166 120.805 121.223 -0.419 0.000 2.010 219 L HA -0.354 3.984 4.340 -0.004 0.000 0.219 219 L C 1.707 178.484 176.870 -0.155 0.000 1.077 219 L CA 1.806 56.461 54.840 -0.310 0.000 0.773 219 L CB -0.129 41.794 42.059 -0.228 0.000 0.892 219 L HN 0.365 nan 8.230 nan 0.000 0.436 220 C N -0.638 118.653 119.300 -0.016 0.000 2.413 220 C HA -0.160 4.298 4.460 -0.004 0.000 0.276 220 C C 3.034 178.048 174.990 0.039 0.000 1.248 220 C CA 0.710 59.758 59.018 0.049 0.000 1.742 220 C CB -1.315 26.581 27.740 0.260 0.000 2.017 220 C HN 0.732 nan 8.230 nan 0.000 0.481 221 A N -0.492 122.345 122.820 0.029 0.000 1.898 221 A HA -0.113 4.205 4.320 -0.004 0.000 0.216 221 A C 2.334 179.925 177.584 0.012 0.000 1.181 221 A CA 1.859 53.927 52.037 0.052 0.000 0.620 221 A CB -0.816 18.234 19.000 0.083 0.000 0.819 221 A HN 0.369 nan 8.150 nan 0.000 0.442 222 V N -0.310 119.571 119.914 -0.056 0.000 2.667 222 V HA -0.167 3.951 4.120 -0.004 0.000 0.252 222 V C 2.551 178.600 176.094 -0.076 0.000 1.065 222 V CA 1.909 64.168 62.300 -0.068 0.000 1.083 222 V CB -0.655 31.104 31.823 -0.107 0.000 0.692 222 V HN 0.570 nan 8.190 nan 0.000 0.468 223 R N -0.078 120.343 120.500 -0.132 0.000 2.066 223 R HA -0.104 4.234 4.340 -0.004 0.000 0.232 223 R C 2.197 178.494 176.300 -0.006 0.000 1.131 223 R CA 1.721 57.704 56.100 -0.196 0.000 0.955 223 R CB -0.388 29.560 30.300 -0.586 0.000 0.851 223 R HN 0.506 nan 8.270 nan 0.000 0.432 224 N N 1.167 119.936 118.700 0.115 0.000 2.069 224 N HA -0.192 4.545 4.740 -0.004 0.000 0.191 224 N C 1.829 177.476 175.510 0.227 0.000 1.031 224 N CA 0.951 54.213 53.050 0.353 0.000 0.852 224 N CB -0.420 38.241 38.487 0.291 0.000 1.018 224 N HN 0.170 nan 8.380 nan 0.000 0.423 225 L N 0.770 122.043 121.223 0.083 0.000 1.978 225 L HA -0.207 4.131 4.340 -0.004 0.000 0.218 225 L C 2.206 179.111 176.870 0.058 0.000 1.075 225 L CA 2.053 56.914 54.840 0.035 0.000 0.767 225 L CB -1.027 41.029 42.059 -0.005 0.000 0.890 225 L HN 0.241 nan 8.230 nan 0.000 0.434 226 G N -0.408 108.416 108.800 0.040 0.000 2.440 226 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.218 226 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.218 226 G C 1.561 176.514 174.900 0.089 0.000 1.154 226 G CA 0.987 46.107 45.100 0.033 0.000 0.767 226 G HN 0.384 nan 8.290 nan 0.000 0.552 227 L N -0.400 120.925 121.223 0.169 0.000 2.046 227 L HA -0.027 4.310 4.340 -0.004 0.000 0.208 227 L C 3.169 180.246 176.870 0.344 0.000 1.077 227 L CA 0.895 55.877 54.840 0.237 0.000 0.747 227 L CB -0.309 41.934 42.059 0.306 0.000 0.896 227 L HN 0.143 nan 8.230 nan 0.000 0.432 228 R N -0.142 120.596 120.500 0.397 0.000 2.120 228 R HA -0.120 4.218 4.340 -0.004 0.000 0.234 228 R C 2.187 178.591 176.300 0.174 0.000 1.123 228 R CA 1.338 57.620 56.100 0.304 0.000 0.975 228 R CB -0.345 30.003 30.300 0.080 0.000 0.866 228 R HN 0.343 nan 8.270 nan 0.000 0.446 229 A N 0.990 123.876 122.820 0.110 0.000 2.169 229 A HA 0.241 4.559 4.320 -0.004 0.000 0.212 229 A C 0.959 178.562 177.584 0.032 0.000 1.153 229 A CA 0.313 52.382 52.037 0.053 0.000 0.756 229 A CB 0.047 19.061 19.000 0.022 0.000 0.813 229 A HN 0.290 nan 8.150 nan 0.000 0.471 230 A N 0.874 123.726 122.820 0.053 0.000 2.520 230 A HA 0.330 4.647 4.320 -0.004 0.000 0.245 230 A C 1.228 178.798 177.584 -0.023 0.000 1.072 230 A CA 0.469 52.510 52.037 0.006 0.000 0.761 230 A CB 0.088 19.108 19.000 0.033 0.000 1.004 230 A HN 0.587 nan 8.150 nan 0.000 0.499 231 K N 1.750 122.052 120.400 -0.163 0.000 2.356 231 K HA 0.069 4.387 4.320 -0.004 0.000 0.195 231 K C -0.556 175.979 176.600 -0.108 0.000 1.037 231 K CA 0.239 56.415 56.287 -0.184 0.000 1.014 231 K CB -0.026 32.293 32.500 -0.301 0.000 0.815 231 K HN 0.589 nan 8.250 nan 0.000 0.507 232 Y N 1.562 121.909 120.300 0.078 0.000 2.344 232 Y HA 0.212 4.760 4.550 -0.003 0.000 0.330 232 Y C 1.292 177.215 175.900 0.038 0.000 1.330 232 Y CA -1.412 56.741 58.100 0.088 0.000 1.479 232 Y CB 0.255 38.795 38.460 0.133 0.000 1.428 232 Y HN -0.073 nan 8.280 nan 0.000 0.544 233 N N -0.477 118.354 118.700 0.219 0.000 2.412 233 N HA -0.012 4.726 4.740 -0.004 0.000 0.184 233 N C -1.160 174.036 175.510 -0.523 0.000 1.101 233 N CA 0.528 53.497 53.050 -0.135 0.000 0.881 233 N CB 0.111 38.480 38.487 -0.197 0.000 0.969 233 N HN 0.461 nan 8.380 nan 0.000 0.459 234 Y N -0.229 120.106 120.300 0.058 0.000 2.462 234 Y HA 0.467 5.015 4.550 -0.003 0.000 0.346 234 Y C 0.194 176.040 175.900 -0.089 0.000 0.976 234 Y CA -1.258 56.810 58.100 -0.053 0.000 1.044 234 Y CB 1.853 40.256 38.460 -0.096 0.000 1.230 234 Y HN -0.279 nan 8.280 nan 0.000 0.455 235 V N -0.488 119.318 119.914 -0.179 0.000 3.040 235 V HA 1.060 5.178 4.120 -0.004 0.000 0.312 235 V C -0.879 174.971 176.094 -0.407 0.000 1.115 235 V CA -1.091 61.049 62.300 -0.266 0.000 0.998 235 V CB 1.565 33.166 31.823 -0.369 0.000 1.042 235 V HN 0.952 nan 8.190 nan 0.000 0.433 236 A N 3.161 125.851 122.820 -0.217 0.000 2.469 236 A HA 0.973 5.291 4.320 -0.004 0.000 0.299 236 A C -1.017 176.570 177.584 0.005 0.000 1.098 236 A CA -0.823 51.118 52.037 -0.160 0.000 0.737 236 A CB 1.719 20.721 19.000 0.004 0.000 1.312 236 A HN 1.026 nan 8.150 nan 0.000 0.414 237 I N 1.182 121.801 120.570 0.082 0.000 2.478 237 I HA 0.444 4.612 4.170 -0.004 0.000 0.287 237 I C -1.427 174.778 176.117 0.147 0.000 1.042 237 I CA -0.492 60.862 61.300 0.090 0.000 1.067 237 I CB 1.861 39.910 38.000 0.081 0.000 1.233 237 I HN 0.476 nan 8.210 nan 0.000 0.431 238 L N 5.985 127.256 121.223 0.081 0.000 2.406 238 L HA 0.530 4.868 4.340 -0.004 0.000 0.272 238 L C -0.744 176.100 176.870 -0.042 0.000 0.980 238 L CA -0.229 54.624 54.840 0.022 0.000 0.831 238 L CB 1.457 43.438 42.059 -0.130 0.000 1.253 238 L HN 0.387 nan 8.230 nan 0.000 0.406 239 D N 2.283 122.667 120.400 -0.026 0.000 2.423 239 D HA 0.021 4.659 4.640 -0.004 0.000 0.238 239 D C 1.367 177.614 176.300 -0.089 0.000 1.142 239 D CA 0.204 54.181 54.000 -0.037 0.000 0.884 239 D CB 1.053 41.858 40.800 0.008 0.000 1.199 239 D HN 0.829 nan 8.370 nan 0.000 0.438 240 C N 0.216 119.466 119.300 -0.083 0.000 2.409 240 C HA -0.152 4.306 4.460 -0.004 0.000 0.284 240 C C 1.235 176.138 174.990 -0.145 0.000 1.354 240 C CA 0.581 59.534 59.018 -0.110 0.000 1.787 240 C CB -1.081 26.614 27.740 -0.075 0.000 1.900 240 C HN 0.621 nan 8.230 nan 0.000 0.520 241 D N -0.756 119.543 120.400 -0.168 0.000 2.342 241 D HA 0.125 4.763 4.640 -0.004 0.000 0.221 241 D C 0.555 176.691 176.300 -0.275 0.000 1.101 241 D CA 0.127 53.975 54.000 -0.253 0.000 0.837 241 D CB -0.320 40.245 40.800 -0.391 0.000 0.938 241 D HN 0.312 nan 8.370 nan 0.000 0.508 242 M N 1.620 121.098 119.600 -0.203 0.000 2.152 242 M HA 0.438 4.916 4.480 -0.004 0.000 0.354 242 M C -0.401 175.761 176.300 -0.229 0.000 1.173 242 M CA -0.803 54.395 55.300 -0.171 0.000 1.110 242 M CB 0.712 33.239 32.600 -0.122 0.000 1.366 242 M HN 0.084 nan 8.290 nan 0.000 0.415 243 A N 7.344 130.060 122.820 -0.174 0.000 2.376 243 A HA 0.552 4.870 4.320 -0.004 0.000 0.298 243 A C -2.117 175.390 177.584 -0.130 0.000 1.271 243 A CA -1.130 50.784 52.037 -0.205 0.000 0.926 243 A CB -0.460 18.400 19.000 -0.233 0.000 1.141 243 A HN 0.431 nan 8.150 nan 0.000 0.539 244 P HA 0.042 nan 4.420 nan 0.000 0.271 244 P C -0.338 176.934 177.300 -0.047 0.000 1.218 244 P CA -0.379 62.489 63.100 -0.388 0.000 0.780 244 P CB 0.808 31.907 31.700 -1.000 0.000 0.901 245 N N 2.924 121.683 118.700 0.097 0.000 2.354 245 N HA 0.065 4.803 4.740 -0.004 0.000 0.246 245 N C -1.968 173.614 175.510 0.119 0.000 1.285 245 N CA -1.376 51.790 53.050 0.194 0.000 0.925 245 N CB -0.370 38.235 38.487 0.197 0.000 1.174 245 N HN 0.151 nan 8.380 nan 0.000 0.478 246 P HA -0.005 nan 4.420 nan 0.000 0.221 246 P C 0.940 178.288 177.300 0.079 0.000 1.145 246 P CA 1.109 64.257 63.100 0.080 0.000 0.795 246 P CB 0.169 31.912 31.700 0.071 0.000 0.775 247 L N -4.118 117.150 121.223 0.075 0.000 2.607 247 L HA 0.158 4.496 4.340 -0.004 0.000 0.228 247 L C 1.922 178.801 176.870 0.016 0.000 1.123 247 L CA -0.228 54.634 54.840 0.036 0.000 0.890 247 L CB -0.484 41.576 42.059 0.001 0.000 1.103 247 L HN 0.023 nan 8.230 nan 0.000 0.468 248 W N 1.251 122.460 121.300 -0.151 0.000 2.298 248 W HA -0.297 4.361 4.660 -0.003 0.000 0.328 248 W C 2.211 178.608 176.519 -0.203 0.000 1.259 248 W CA 2.416 59.629 57.345 -0.220 0.000 1.251 248 W CB -0.289 29.075 29.460 -0.159 0.000 1.161 248 W HN -0.133 nan 8.180 nan 0.000 0.466 249 V N 0.157 120.140 119.914 0.114 0.000 2.343 249 V HA -0.342 3.776 4.120 -0.004 0.000 0.247 249 V C 2.190 178.193 176.094 -0.151 0.000 1.051 249 V CA 2.366 64.621 62.300 -0.076 0.000 1.036 249 V CB -1.255 30.463 31.823 -0.175 0.000 0.654 249 V HN 0.290 nan 8.190 nan 0.000 0.451 250 Q N 0.550 120.307 119.800 -0.073 0.000 2.079 250 Q HA -0.142 4.196 4.340 -0.004 0.000 0.200 250 Q C 2.314 178.231 176.000 -0.137 0.000 0.974 250 Q CA 2.148 57.932 55.803 -0.033 0.000 0.840 250 Q CB -0.463 28.300 28.738 0.043 0.000 0.898 250 Q HN 0.605 nan 8.270 nan 0.000 0.430 251 S N -0.469 115.100 115.700 -0.218 0.000 2.419 251 S HA -0.131 4.337 4.470 -0.004 0.000 0.235 251 S C 1.248 175.647 174.600 -0.335 0.000 1.019 251 S CA 1.117 59.143 58.200 -0.290 0.000 0.982 251 S CB -0.346 62.624 63.200 -0.382 0.000 0.789 251 S HN 0.409 nan 8.310 nan 0.000 0.490 252 Y N 0.993 121.047 120.300 -0.410 0.000 2.163 252 Y HA 0.165 4.713 4.550 -0.004 0.000 0.288 252 Y C 2.521 178.156 175.900 -0.441 0.000 1.112 252 Y CA 0.355 58.185 58.100 -0.451 0.000 1.104 252 Y CB -0.743 37.359 38.460 -0.597 0.000 1.016 252 Y HN 0.123 nan 8.280 nan 0.000 0.497 253 M N 0.298 119.667 119.600 -0.384 0.000 2.144 253 M HA -0.236 4.242 4.480 -0.004 0.000 0.260 253 M C 1.874 177.801 176.300 -0.622 0.000 1.067 253 M CA 1.467 56.313 55.300 -0.758 0.000 1.095 253 M CB -1.296 30.416 32.600 -1.480 0.000 1.365 253 M HN 0.381 nan 8.290 nan 0.000 0.406 254 E N 0.202 120.191 120.200 -0.351 0.000 2.070 254 E HA -0.211 4.137 4.350 -0.004 0.000 0.197 254 E C 2.139 178.660 176.600 -0.133 0.000 1.004 254 E CA 1.284 57.613 56.400 -0.118 0.000 0.805 254 E CB -0.202 29.467 29.700 -0.052 0.000 0.744 254 E HN 0.471 nan 8.360 nan 0.000 0.451 255 L N 0.250 121.379 121.223 -0.157 0.000 2.131 255 L HA -0.102 4.236 4.340 -0.004 0.000 0.206 255 L C 2.394 179.182 176.870 -0.135 0.000 1.087 255 L CA 0.443 55.206 54.840 -0.127 0.000 0.767 255 L CB -0.177 41.809 42.059 -0.122 0.000 0.917 255 L HN 0.147 nan 8.230 nan 0.000 0.441 256 L N -0.222 120.882 121.223 -0.197 0.000 2.131 256 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 256 L C 2.786 179.514 176.870 -0.237 0.000 1.092 256 L CA 0.985 55.710 54.840 -0.192 0.000 0.759 256 L CB -0.641 41.234 42.059 -0.306 0.000 0.903 256 L HN 0.257 nan 8.230 nan 0.000 0.435 257 A N -0.113 122.530 122.820 -0.295 0.000 1.969 257 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 257 A C 2.280 179.822 177.584 -0.070 0.000 1.169 257 A CA 1.674 53.596 52.037 -0.192 0.000 0.635 257 A CB -0.595 18.342 19.000 -0.105 0.000 0.810 257 A HN 0.335 nan 8.150 nan 0.000 0.445 258 V N -2.837 117.040 119.914 -0.062 0.000 2.446 258 V HA 0.140 4.258 4.120 -0.004 0.000 0.244 258 V C 0.419 176.502 176.094 -0.018 0.000 1.039 258 V CA 1.529 63.809 62.300 -0.034 0.000 1.045 258 V CB -0.226 31.576 31.823 -0.036 0.000 0.681 258 V HN 0.364 nan 8.190 nan 0.000 0.459 259 D N 0.742 121.136 120.400 -0.010 0.000 2.478 259 D HA 0.193 4.831 4.640 -0.004 0.000 0.240 259 D C -0.248 176.099 176.300 0.078 0.000 1.364 259 D CA -0.060 53.952 54.000 0.019 0.000 0.987 259 D CB 1.412 42.206 40.800 -0.010 0.000 1.328 259 D HN 0.491 nan 8.370 nan 0.000 0.584 260 D N 2.168 122.652 120.400 0.141 0.000 2.319 260 D HA -0.024 4.614 4.640 -0.004 0.000 0.230 260 D C -0.240 176.259 176.300 0.331 0.000 1.094 260 D CA -0.123 54.024 54.000 0.246 0.000 0.856 260 D CB 0.130 41.091 40.800 0.268 0.000 0.915 260 D HN 0.093 nan 8.370 nan 0.000 0.517 261 N N 0.347 119.224 118.700 0.295 0.000 2.273 261 N HA 0.088 4.826 4.740 -0.004 0.000 0.231 261 N C -0.682 175.014 175.510 0.310 0.000 1.134 261 N CA -0.079 53.266 53.050 0.492 0.000 0.856 261 N CB 1.918 40.634 38.487 0.383 0.000 1.068 261 N HN 0.128 nan 8.380 nan 0.000 0.510 262 V N 0.219 120.211 119.914 0.130 0.000 2.569 262 V HA 0.742 4.859 4.120 -0.004 0.000 0.301 262 V C -0.796 175.207 176.094 -0.152 0.000 1.044 262 V CA -0.853 61.415 62.300 -0.053 0.000 0.874 262 V CB 1.265 33.060 31.823 -0.046 0.000 1.002 262 V HN 0.160 nan 8.190 nan 0.000 0.424 263 A N 7.189 129.778 122.820 -0.384 0.000 2.351 263 A HA 0.814 5.132 4.320 -0.004 0.000 0.257 263 A C -0.553 176.983 177.584 -0.079 0.000 1.087 263 A CA -0.399 51.494 52.037 -0.240 0.000 0.798 263 A CB 0.452 19.141 19.000 -0.518 0.000 1.033 263 A HN 0.969 nan 8.150 nan 0.000 0.488 264 L N 1.855 123.099 121.223 0.036 0.000 2.346 264 L HA 0.565 4.903 4.340 -0.004 0.000 0.276 264 L C -0.704 176.239 176.870 0.121 0.000 1.006 264 L CA -0.258 54.613 54.840 0.051 0.000 0.817 264 L CB 1.558 43.672 42.059 0.093 0.000 1.272 264 L HN 0.549 nan 8.230 nan 0.000 0.421 265 I N 1.556 122.172 120.570 0.077 0.000 2.433 265 I HA 0.528 4.696 4.170 -0.004 0.000 0.292 265 I C 0.361 176.443 176.117 -0.058 0.000 1.001 265 I CA -0.475 60.842 61.300 0.030 0.000 1.119 265 I CB 2.073 40.104 38.000 0.053 0.000 1.289 265 I HN 0.647 nan 8.210 nan 0.000 0.438 266 G N 6.177 114.994 108.800 0.029 0.000 2.388 266 G HA2 0.683 4.641 3.960 -0.004 0.000 0.330 266 G HA3 0.683 4.641 3.960 -0.004 0.000 0.330 266 G C -2.828 172.064 174.900 -0.012 0.000 1.142 266 G CA -1.326 43.742 45.100 -0.054 0.000 0.908 266 G HN 0.295 nan 8.290 nan 0.000 0.473 267 P HA 0.364 nan 4.420 nan 0.000 0.276 267 P C -0.705 176.556 177.300 -0.064 0.000 1.252 267 P CA -0.461 62.659 63.100 0.034 0.000 0.802 267 P CB 1.554 33.283 31.700 0.048 0.000 1.035 268 R N -0.214 120.221 120.500 -0.108 0.000 2.867 268 R HA 0.754 5.092 4.340 -0.004 0.000 0.268 268 R C -0.718 175.369 176.300 -0.354 0.000 1.014 268 R CA -1.118 54.837 56.100 -0.243 0.000 0.946 268 R CB 2.032 32.198 30.300 -0.224 0.000 1.208 268 R HN 0.269 nan 8.270 nan 0.000 0.477 269 K N 0.983 121.133 120.400 -0.416 0.000 2.435 269 K HA 0.358 4.676 4.320 -0.004 0.000 0.251 269 K C -1.580 174.842 176.600 -0.296 0.000 0.954 269 K CA -0.888 55.219 56.287 -0.300 0.000 0.820 269 K CB 2.059 34.512 32.500 -0.079 0.000 1.292 269 K HN 0.445 nan 8.250 nan 0.000 0.436 270 Y N 2.377 122.768 120.300 0.150 0.000 2.331 270 Y HA 0.407 4.955 4.550 -0.004 0.000 0.338 270 Y C 0.037 176.042 175.900 0.174 0.000 0.976 270 Y CA -0.921 57.277 58.100 0.164 0.000 1.137 270 Y CB 0.626 39.143 38.460 0.096 0.000 1.172 270 Y HN 0.412 nan 8.280 nan 0.000 0.478 271 I N -0.490 120.271 120.570 0.319 0.000 3.102 271 I HA 0.648 4.816 4.170 -0.004 0.000 0.310 271 I C -1.583 174.655 176.117 0.202 0.000 1.246 271 I CA -1.295 60.141 61.300 0.226 0.000 0.979 271 I CB 2.423 40.528 38.000 0.176 0.000 1.267 271 I HN 0.395 nan 8.210 nan 0.000 0.451 272 D N 1.055 121.556 120.400 0.168 0.000 2.344 272 D HA 0.288 4.926 4.640 -0.004 0.000 0.239 272 D C 0.101 176.509 176.300 0.181 0.000 1.064 272 D CA -0.611 53.484 54.000 0.158 0.000 0.829 272 D CB 1.742 42.623 40.800 0.134 0.000 1.129 272 D HN 0.687 nan 8.370 nan 0.000 0.506 273 T N 0.894 115.558 114.554 0.183 0.000 3.163 273 T HA 0.044 4.392 4.350 -0.004 0.000 0.252 273 T C 1.171 176.025 174.700 0.255 0.000 1.056 273 T CA 0.255 62.517 62.100 0.270 0.000 0.947 273 T CB -0.263 68.734 68.868 0.214 0.000 1.016 273 T HN 0.345 nan 8.240 nan 0.000 0.554 274 S N 2.018 117.819 115.700 0.169 0.000 2.378 274 S HA -0.110 4.358 4.470 -0.004 0.000 0.229 274 S C 1.318 175.967 174.600 0.083 0.000 1.052 274 S CA 1.216 59.483 58.200 0.112 0.000 1.084 274 S CB -0.151 63.099 63.200 0.083 0.000 0.950 274 S HN 0.397 nan 8.310 nan 0.000 0.440 275 K N 1.760 122.187 120.400 0.045 0.000 2.994 275 K HA 0.344 4.662 4.320 -0.004 0.000 0.231 275 K C -0.284 176.161 176.600 -0.258 0.000 1.174 275 K CA 0.096 56.331 56.287 -0.086 0.000 1.221 275 K CB -0.209 32.211 32.500 -0.134 0.000 1.166 275 K HN 0.482 nan 8.250 nan 0.000 0.453 276 H N -0.800 118.294 119.070 0.039 0.000 2.960 276 H HA 0.391 4.945 4.556 -0.004 0.000 0.338 276 H C -0.121 175.252 175.328 0.074 0.000 1.261 276 H CA -0.372 55.683 56.048 0.012 0.000 1.136 276 H CB 2.311 32.095 29.762 0.036 0.000 1.875 276 H HN 0.186 nan 8.280 nan 0.000 0.550 277 T N -2.136 112.541 114.554 0.204 0.000 2.865 277 T HA 0.193 4.541 4.350 -0.004 0.000 0.294 277 T C 0.891 175.759 174.700 0.279 0.000 1.119 277 T CA -0.734 61.473 62.100 0.179 0.000 1.007 277 T CB 0.892 69.753 68.868 -0.012 0.000 1.225 277 T HN 0.621 nan 8.240 nan 0.000 0.515 278 Y N 0.889 121.367 120.300 0.296 0.000 2.333 278 Y HA 0.135 4.682 4.550 -0.004 0.000 0.290 278 Y C 1.705 177.782 175.900 0.295 0.000 1.144 278 Y CA 0.862 59.188 58.100 0.377 0.000 1.228 278 Y CB -0.997 37.668 38.460 0.342 0.000 0.985 278 Y HN 0.474 nan 8.280 nan 0.000 0.542 279 L N 0.356 121.350 121.223 -0.381 0.000 2.156 279 L HA -0.114 4.224 4.340 -0.004 0.000 0.208 279 L C 1.743 178.546 176.870 -0.111 0.000 1.095 279 L CA 1.212 55.885 54.840 -0.278 0.000 0.770 279 L CB -0.512 41.286 42.059 -0.436 0.000 0.914 279 L HN 0.125 nan 8.230 nan 0.000 0.439 280 D N -0.207 120.097 120.400 -0.160 0.000 2.218 280 D HA -0.150 4.488 4.640 -0.004 0.000 0.204 280 D C 1.936 178.030 176.300 -0.344 0.000 0.976 280 D CA 1.351 55.196 54.000 -0.259 0.000 0.853 280 D CB -0.042 40.566 40.800 -0.319 0.000 0.939 280 D HN 0.238 nan 8.370 nan 0.000 0.481 281 F N -0.057 119.897 119.950 0.008 0.000 2.387 281 F HA 0.168 4.692 4.527 -0.004 0.000 0.294 281 F C 2.188 178.016 175.800 0.047 0.000 1.093 281 F CA 0.252 58.257 58.000 0.009 0.000 1.420 281 F CB -0.312 38.704 39.000 0.027 0.000 1.086 281 F HN -0.104 nan 8.300 nan 0.000 0.531 282 L N -1.113 120.259 121.223 0.250 0.000 2.217 282 L HA -0.131 4.207 4.340 -0.004 0.000 0.211 282 L C 2.261 179.191 176.870 0.100 0.000 1.107 282 L CA 0.764 55.719 54.840 0.192 0.000 0.783 282 L CB -0.657 41.527 42.059 0.207 0.000 0.919 282 L HN 0.058 nan 8.230 nan 0.000 0.442 283 S N -0.431 115.296 115.700 0.046 0.000 2.387 283 S HA -0.112 4.355 4.470 -0.004 0.000 0.226 283 S C 0.825 175.429 174.600 0.007 0.000 1.026 283 S CA 0.843 59.047 58.200 0.006 0.000 0.972 283 S CB -0.095 63.084 63.200 -0.035 0.000 0.814 283 S HN 0.546 nan 8.310 nan 0.000 0.477 284 Q N 0.941 120.743 119.800 0.004 0.000 2.695 284 Q HA 0.300 4.638 4.340 -0.004 0.000 0.246 284 Q C -1.168 174.854 176.000 0.036 0.000 0.961 284 Q CA -0.581 55.225 55.803 0.004 0.000 0.708 284 Q CB 0.316 29.035 28.738 -0.031 0.000 1.282 284 Q HN 0.277 nan 8.270 nan 0.000 0.482 285 K N 0.741 121.177 120.400 0.060 0.000 3.256 285 K HA 0.065 4.383 4.320 -0.004 0.000 0.285 285 K C 0.227 176.864 176.600 0.061 0.000 1.086 285 K CA 0.669 57.005 56.287 0.081 0.000 1.125 285 K CB -0.275 32.274 32.500 0.081 0.000 1.292 285 K HN 0.586 nan 8.250 nan 0.000 0.312 286 S N -1.168 114.561 115.700 0.047 0.000 2.475 286 S HA -0.055 4.413 4.470 -0.004 0.000 0.270 286 S C 1.066 175.669 174.600 0.005 0.000 1.026 286 S CA -0.304 57.912 58.200 0.028 0.000 1.437 286 S CB -0.346 62.866 63.200 0.020 0.000 1.215 286 S HN 0.275 nan 8.310 nan 0.000 0.648 287 L N 2.069 123.297 121.223 0.008 0.000 2.079 287 L HA 0.196 4.533 4.340 -0.004 0.000 0.210 287 L C 1.981 178.843 176.870 -0.014 0.000 1.081 287 L CA 1.726 56.542 54.840 -0.040 0.000 0.752 287 L CB -0.788 41.179 42.059 -0.153 0.000 0.896 287 L HN 0.455 nan 8.230 nan 0.000 0.433 288 I N 0.174 120.771 120.570 0.046 0.000 2.264 288 I HA -0.305 3.863 4.170 -0.004 0.000 0.248 288 I C 1.949 177.753 176.117 -0.522 0.000 1.111 288 I CA 1.692 62.878 61.300 -0.191 0.000 1.382 288 I CB -0.627 37.233 38.000 -0.232 0.000 1.060 288 I HN 0.464 nan 8.210 nan 0.000 0.418 289 N N -0.298 118.254 118.700 -0.247 0.000 2.461 289 N HA -0.040 4.697 4.740 -0.004 0.000 0.188 289 N C 1.067 176.531 175.510 -0.077 0.000 1.134 289 N CA 0.326 53.296 53.050 -0.134 0.000 0.878 289 N CB 0.144 38.659 38.487 0.048 0.000 0.972 289 N HN 0.512 nan 8.380 nan 0.000 0.456 290 E N 0.394 120.538 120.200 -0.095 0.000 2.413 290 E HA 0.159 4.507 4.350 -0.004 0.000 0.203 290 E C 0.056 176.635 176.600 -0.036 0.000 0.957 290 E CA -0.083 56.292 56.400 -0.041 0.000 0.950 290 E CB 0.784 30.466 29.700 -0.029 0.000 0.957 290 E HN 0.263 nan 8.360 nan 0.000 0.497 291 I N 5.198 125.722 120.570 -0.077 0.000 2.587 291 I HA 0.024 4.192 4.170 -0.004 0.000 0.284 291 I C -1.872 174.255 176.117 0.017 0.000 1.134 291 I CA -1.569 59.717 61.300 -0.024 0.000 1.410 291 I CB 0.015 37.993 38.000 -0.037 0.000 1.392 291 I HN -0.121 nan 8.210 nan 0.000 0.545 292 P HA 0.044 nan 4.420 nan 0.000 0.266 292 P C -0.439 176.924 177.300 0.105 0.000 1.195 292 P CA -0.038 63.108 63.100 0.076 0.000 0.768 292 P CB 0.633 32.375 31.700 0.070 0.000 0.838 293 E N 1.110 121.384 120.200 0.123 0.000 2.404 293 E HA 0.230 4.578 4.350 -0.004 0.000 0.261 293 E C 0.346 177.032 176.600 0.143 0.000 1.074 293 E CA -0.215 56.281 56.400 0.160 0.000 0.917 293 E CB 0.232 30.034 29.700 0.170 0.000 0.965 293 E HN 0.415 nan 8.360 nan 0.000 0.433 294 I N -1.465 119.206 120.570 0.169 0.000 3.108 294 I HA 0.408 4.576 4.170 -0.004 0.000 0.312 294 I C -0.423 175.760 176.117 0.110 0.000 1.095 294 I CA -1.182 60.194 61.300 0.128 0.000 1.000 294 I CB 1.073 39.146 38.000 0.122 0.000 1.229 294 I HN 0.364 nan 8.210 nan 0.000 0.454 295 I N 0.301 120.907 120.570 0.059 0.000 2.352 295 I HA 0.537 4.705 4.170 -0.004 0.000 0.290 295 I C 0.194 176.296 176.117 -0.025 0.000 1.036 295 I CA -0.098 61.207 61.300 0.009 0.000 1.336 295 I CB 0.898 38.903 38.000 0.007 0.000 1.407 295 I HN 0.779 nan 8.210 nan 0.000 0.497 296 T N 4.377 118.857 114.554 -0.124 0.000 2.910 296 T HA 0.412 4.760 4.350 -0.004 0.000 0.279 296 T C 0.059 174.673 174.700 -0.143 0.000 0.989 296 T CA -0.589 61.421 62.100 -0.149 0.000 0.968 296 T CB 1.237 69.915 68.868 -0.316 0.000 1.135 296 T HN 0.740 nan 8.240 nan 0.000 0.562 308 K N 0.666 121.105 120.400 0.064 0.000 2.126 308 K HA 0.592 4.910 4.320 -0.004 0.000 0.245 308 K C -0.700 175.945 176.600 0.076 0.000 1.068 308 K CA -0.651 55.680 56.287 0.073 0.000 0.877 308 K CB -0.026 32.538 32.500 0.107 0.000 1.406 308 K HN 0.212 nan 8.250 nan 0.000 0.490 309 S N -0.290 115.456 115.700 0.076 0.000 2.617 309 S HA 0.639 5.107 4.470 -0.004 0.000 0.269 309 S C -0.367 174.399 174.600 0.276 0.000 1.292 309 S CA -0.500 57.724 58.200 0.039 0.000 1.010 309 S CB 0.706 63.730 63.200 -0.294 0.000 0.944 309 S HN 0.589 nan 8.310 nan 0.000 0.536 310 V N -0.708 119.376 119.914 0.284 0.000 3.049 310 V HA 0.552 4.670 4.120 -0.004 0.000 0.309 310 V C -0.883 175.468 176.094 0.427 0.000 1.148 310 V CA -1.242 61.272 62.300 0.355 0.000 0.990 310 V CB 1.915 33.850 31.823 0.187 0.000 1.039 310 V HN 0.678 nan 8.190 nan 0.000 0.430 311 D N 4.024 124.590 120.400 0.277 0.000 2.363 311 D HA 0.026 4.664 4.640 -0.004 0.000 0.263 311 D C 1.248 177.601 176.300 0.087 0.000 1.258 311 D CA -0.230 53.868 54.000 0.163 0.000 0.907 311 D CB 0.638 41.431 40.800 -0.012 0.000 1.107 311 D HN 0.850 nan 8.370 nan 0.000 0.495 312 W N 4.914 126.282 121.300 0.115 0.000 2.480 312 W HA -0.133 4.525 4.660 -0.003 0.000 0.257 312 W C 0.634 177.197 176.519 0.073 0.000 1.235 312 W CA 0.016 57.413 57.345 0.086 0.000 1.218 312 W CB -0.626 28.882 29.460 0.081 0.000 1.131 312 W HN 0.383 nan 8.180 nan 0.000 0.606 313 R N 0.413 120.412 120.500 -0.835 0.000 2.246 313 R HA 0.132 4.470 4.340 -0.004 0.000 0.199 313 R C 2.219 177.855 176.300 -1.107 0.000 0.984 313 R CA 0.599 56.008 56.100 -1.153 0.000 1.015 313 R CB -0.277 29.172 30.300 -1.418 0.000 0.930 313 R HN 0.210 nan 8.270 nan 0.000 0.475 314 I N 1.796 122.052 120.570 -0.524 0.000 2.286 314 I HA -0.265 3.902 4.170 -0.004 0.000 0.248 314 I C 2.103 178.117 176.117 -0.173 0.000 1.115 314 I CA 1.544 62.701 61.300 -0.239 0.000 1.392 314 I CB -0.231 37.755 38.000 -0.022 0.000 1.065 314 I HN 0.239 nan 8.210 nan 0.000 0.418 315 E N -0.340 119.766 120.200 -0.158 0.000 2.478 315 E HA -0.179 4.168 4.350 -0.004 0.000 0.198 315 E C 1.856 178.307 176.600 -0.248 0.000 1.046 315 E CA 1.063 57.376 56.400 -0.145 0.000 0.870 315 E CB -0.248 29.380 29.700 -0.120 0.000 0.818 315 E HN 0.525 nan 8.360 nan 0.000 0.527 316 H N -0.882 118.008 119.070 -0.300 0.000 2.486 316 H HA 0.088 4.642 4.556 -0.004 0.000 0.287 316 H C 1.048 176.189 175.328 -0.312 0.000 1.010 316 H CA 0.811 56.657 56.048 -0.337 0.000 1.324 316 H CB 0.107 29.573 29.762 -0.493 0.000 1.446 316 H HN 0.243 nan 8.280 nan 0.000 0.537 317 F N 2.203 122.053 119.950 -0.166 0.000 2.186 317 F HA -0.124 4.400 4.527 -0.004 0.000 0.299 317 F C 2.419 178.162 175.800 -0.095 0.000 1.090 317 F CA 0.977 58.874 58.000 -0.172 0.000 1.307 317 F CB -0.234 38.675 39.000 -0.151 0.000 1.019 317 F HN 0.190 nan 8.300 nan 0.000 0.489 318 K N -0.681 119.777 120.400 0.097 0.000 2.305 318 K HA -0.002 4.316 4.320 -0.004 0.000 0.199 318 K C 1.121 177.727 176.600 0.010 0.000 1.047 318 K CA 1.029 57.344 56.287 0.046 0.000 0.976 318 K CB -0.399 32.118 32.500 0.027 0.000 0.765 318 K HN 0.118 nan 8.250 nan 0.000 0.474 319 N N 1.615 120.302 118.700 -0.022 0.000 2.457 319 N HA -0.060 4.677 4.740 -0.004 0.000 0.180 319 N C 0.483 175.991 175.510 -0.004 0.000 1.050 319 N CA 1.386 54.416 53.050 -0.034 0.000 0.906 319 N CB 0.333 38.766 38.487 -0.090 0.000 0.968 319 N HN 0.460 nan 8.380 nan 0.000 0.445 320 T N -2.974 111.589 114.554 0.015 0.000 3.448 320 T HA 0.150 4.498 4.350 -0.004 0.000 0.271 320 T C -0.216 174.511 174.700 0.045 0.000 1.002 320 T CA -0.597 61.520 62.100 0.029 0.000 0.995 320 T CB 0.006 68.892 68.868 0.030 0.000 1.153 320 T HN -0.088 nan 8.240 nan 0.000 0.510 321 D N 2.945 123.369 120.400 0.040 0.000 2.704 321 D HA -0.233 4.405 4.640 -0.004 0.000 0.232 321 D C -0.096 176.267 176.300 0.105 0.000 1.183 321 D CA 0.952 54.981 54.000 0.048 0.000 0.647 321 D CB -1.906 38.900 40.800 0.009 0.000 1.013 321 D HN 0.649 nan 8.370 nan 0.000 0.415 322 N N 0.303 119.070 118.700 0.112 0.000 2.681 322 N HA -0.239 4.499 4.740 -0.004 0.000 0.259 322 N C 1.221 176.852 175.510 0.201 0.000 1.066 322 N CA 1.058 54.173 53.050 0.108 0.000 0.717 322 N CB -1.093 37.438 38.487 0.073 0.000 0.885 322 N HN 0.688 nan 8.380 nan 0.000 0.547 323 L N -2.875 118.444 121.223 0.160 0.000 5.279 323 L HA -0.406 3.932 4.340 -0.004 0.000 0.428 323 L C 2.029 179.045 176.870 0.245 0.000 0.974 323 L CA 1.954 56.902 54.840 0.179 0.000 1.338 323 L CB -0.977 41.216 42.059 0.224 0.000 1.740 323 L HN 0.471 nan 8.230 nan 0.000 0.657 324 R N 0.498 121.130 120.500 0.219 0.000 2.133 324 R HA -0.173 4.165 4.340 -0.004 0.000 0.247 324 R C 1.503 177.804 176.300 0.001 0.000 1.151 324 R CA 1.584 57.638 56.100 -0.076 0.000 0.971 324 R CB 0.023 30.073 30.300 -0.417 0.000 0.866 324 R HN 0.334 nan 8.270 nan 0.000 0.447 325 L N -0.191 121.052 121.223 0.034 0.000 2.700 325 L HA 0.128 4.466 4.340 -0.004 0.000 0.234 325 L C 0.213 177.122 176.870 0.066 0.000 1.156 325 L CA 0.128 54.991 54.840 0.040 0.000 0.946 325 L CB -0.574 41.497 42.059 0.020 0.000 1.216 325 L HN 0.167 nan 8.230 nan 0.000 0.493 326 C N 0.633 119.990 119.300 0.094 0.000 2.369 326 C HA 0.282 4.740 4.460 -0.004 0.000 0.358 326 C C 1.885 176.935 174.990 0.100 0.000 1.274 326 C CA -0.511 58.556 59.018 0.081 0.000 1.935 326 C CB 0.247 28.033 27.740 0.077 0.000 2.431 326 C HN 0.393 nan 8.230 nan 0.000 0.545 327 N N 1.502 120.225 118.700 0.038 0.000 2.373 327 N HA 0.013 4.751 4.740 -0.004 0.000 0.181 327 N C 0.544 176.027 175.510 -0.045 0.000 1.082 327 N CA 0.738 53.835 53.050 0.078 0.000 0.885 327 N CB 0.324 38.859 38.487 0.080 0.000 0.977 327 N HN 0.894 nan 8.380 nan 0.000 0.462 328 T N -1.373 112.995 114.554 -0.309 0.000 3.514 328 T HA 0.276 4.624 4.350 -0.004 0.000 0.259 328 T C -2.072 172.184 174.700 -0.741 0.000 1.466 328 T CA -1.441 60.199 62.100 -0.766 0.000 1.562 328 T CB 1.671 69.826 68.868 -1.189 0.000 0.924 328 T HN -0.094 nan 8.240 nan 0.000 0.678 329 P HA -0.099 nan 4.420 nan 0.000 0.220 329 P C 1.374 178.425 177.300 -0.415 0.000 1.148 329 P CA 0.751 63.736 63.100 -0.192 0.000 0.803 329 P CB -0.289 31.377 31.700 -0.056 0.000 0.782 330 F N 0.486 120.040 119.950 -0.660 0.000 2.546 330 F HA 0.108 4.632 4.527 -0.004 0.000 0.298 330 F C 2.017 177.745 175.800 -0.120 0.000 1.120 330 F CA -0.037 57.667 58.000 -0.494 0.000 1.456 330 F CB -1.583 37.152 39.000 -0.442 0.000 1.088 330 F HN -0.239 nan 8.300 nan 0.000 0.572 331 R N 0.101 120.261 120.500 -0.567 0.000 2.237 331 R HA -0.047 4.291 4.340 -0.004 0.000 0.219 331 R C 0.552 176.574 176.300 -0.464 0.000 1.080 331 R CA 1.175 56.970 56.100 -0.507 0.000 0.995 331 R CB -0.646 29.146 30.300 -0.847 0.000 0.875 331 R HN 0.387 nan 8.270 nan 0.000 0.462 332 F N -1.160 118.849 119.950 0.098 0.000 2.653 332 F HA 0.195 4.721 4.527 -0.003 0.000 0.304 332 F C 0.428 176.392 175.800 0.272 0.000 1.092 332 F CA -0.901 57.182 58.000 0.138 0.000 1.279 332 F CB 0.106 39.169 39.000 0.104 0.000 1.044 332 F HN -0.165 nan 8.300 nan 0.000 0.564 333 F N 2.156 122.284 119.950 0.297 0.000 2.652 333 F HA 0.279 4.804 4.527 -0.004 0.000 0.352 333 F C 0.590 176.585 175.800 0.325 0.000 1.259 333 F CA -0.457 57.752 58.000 0.349 0.000 1.249 333 F CB -0.304 38.924 39.000 0.379 0.000 1.628 333 F HN -0.239 nan 8.300 nan 0.000 0.654 334 S N 3.187 118.943 115.700 0.093 0.000 2.455 334 S HA 0.141 4.609 4.470 -0.004 0.000 0.278 334 S C 1.484 176.080 174.600 -0.007 0.000 1.216 334 S CA -0.046 58.225 58.200 0.118 0.000 1.055 334 S CB 1.173 64.469 63.200 0.160 0.000 0.939 334 S HN 0.837 nan 8.310 nan 0.000 0.494 335 G N 2.853 111.728 108.800 0.126 0.000 2.564 335 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.216 335 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.216 335 G C 1.201 176.148 174.900 0.078 0.000 1.124 335 G CA 0.479 45.664 45.100 0.141 0.000 0.764 335 G HN 0.764 nan 8.290 nan 0.000 0.550 336 G N -0.491 108.362 108.800 0.089 0.000 2.650 336 G HA2 0.020 3.978 3.960 -0.004 0.000 0.214 336 G HA3 0.020 3.978 3.960 -0.004 0.000 0.214 336 G C 0.574 175.536 174.900 0.104 0.000 1.136 336 G CA 0.377 45.533 45.100 0.093 0.000 0.789 336 G HN 0.442 nan 8.290 nan 0.000 0.536 337 N N -0.446 118.320 118.700 0.111 0.000 2.946 337 N HA 0.231 4.969 4.740 -0.004 0.000 0.213 337 N C -0.827 174.788 175.510 0.174 0.000 1.440 337 N CA -0.225 52.955 53.050 0.217 0.000 0.745 337 N CB 0.787 39.407 38.487 0.222 0.000 1.471 337 N HN 0.154 nan 8.380 nan 0.000 0.569 338 V N -0.905 119.073 119.914 0.107 0.000 3.156 338 V HA 1.101 5.218 4.120 -0.004 0.000 0.310 338 V C -0.667 175.290 176.094 -0.228 0.000 1.234 338 V CA -0.918 61.361 62.300 -0.036 0.000 1.065 338 V CB 1.390 33.074 31.823 -0.232 0.000 1.088 338 V HN 0.511 nan 8.190 nan 0.000 0.451 339 A N 1.126 123.761 122.820 -0.308 0.000 2.589 339 A HA 1.027 5.345 4.320 -0.004 0.000 0.296 339 A C -1.217 176.321 177.584 -0.078 0.000 1.062 339 A CA -0.267 51.428 52.037 -0.571 0.000 0.686 339 A CB 1.634 19.676 19.000 -1.596 0.000 1.282 339 A HN 2.390 nan 8.150 nan 0.000 0.404 340 F N -1.258 118.623 119.950 -0.114 0.000 2.799 340 F HA 0.745 5.269 4.527 -0.004 0.000 0.316 340 F C -0.107 175.737 175.800 0.074 0.000 1.155 340 F CA -0.658 57.340 58.000 -0.004 0.000 0.916 340 F CB 0.552 39.541 39.000 -0.018 0.000 1.294 340 F HN 1.267 nan 8.300 nan 0.000 0.447 341 A N 1.744 124.786 122.820 0.370 0.000 2.498 341 A HA 0.278 4.596 4.320 -0.004 0.000 0.239 341 A C 1.154 178.803 177.584 0.108 0.000 1.068 341 A CA 0.056 52.113 52.037 0.034 0.000 0.766 341 A CB 0.419 19.432 19.000 0.022 0.000 1.003 341 A HN 0.981 nan 8.150 nan 0.000 0.497 342 K N 1.363 121.661 120.400 -0.171 0.000 2.362 342 K HA -0.131 4.187 4.320 -0.004 0.000 0.200 342 K C 1.802 178.230 176.600 -0.287 0.000 1.046 342 K CA 1.533 57.719 56.287 -0.169 0.000 0.952 342 K CB -0.099 32.309 32.500 -0.153 0.000 0.753 342 K HN 0.830 nan 8.250 nan 0.000 0.466 343 K N -0.872 119.422 120.400 -0.177 0.000 2.209 343 K HA -0.170 4.148 4.320 -0.004 0.000 0.204 343 K C 1.397 177.821 176.600 -0.294 0.000 1.048 343 K CA 1.369 57.577 56.287 -0.132 0.000 0.940 343 K CB -0.428 31.962 32.500 -0.184 0.000 0.729 343 K HN 0.188 nan 8.250 nan 0.000 0.451 344 W N 1.727 122.910 121.300 -0.195 0.000 2.392 344 W HA 0.022 4.680 4.660 -0.004 0.000 0.279 344 W C 1.782 178.085 176.519 -0.360 0.000 1.225 344 W CA 0.381 57.577 57.345 -0.248 0.000 1.233 344 W CB -0.109 29.173 29.460 -0.297 0.000 1.122 344 W HN -0.031 nan 8.180 nan 0.000 0.561 345 L N -1.132 119.873 121.223 -0.363 0.000 2.191 345 L HA -0.195 4.143 4.340 -0.004 0.000 0.212 345 L C 1.805 178.420 176.870 -0.426 0.000 1.103 345 L CA 1.013 55.447 54.840 -0.677 0.000 0.769 345 L CB -0.692 40.538 42.059 -1.382 0.000 0.908 345 L HN -0.008 nan 8.230 nan 0.000 0.438 346 F N -0.870 119.087 119.950 0.013 0.000 2.512 346 F HA 0.021 4.546 4.527 -0.004 0.000 0.296 346 F C 2.556 178.384 175.800 0.047 0.000 1.110 346 F CA 0.452 58.509 58.000 0.094 0.000 1.446 346 F CB -0.485 38.546 39.000 0.052 0.000 1.092 346 F HN -0.099 nan 8.300 nan 0.000 0.554 347 R N -0.071 120.492 120.500 0.105 0.000 2.074 347 R HA 0.235 4.573 4.340 -0.004 0.000 0.218 347 R C 2.212 178.558 176.300 0.076 0.000 1.137 347 R CA 1.057 57.197 56.100 0.066 0.000 0.998 347 R CB -0.650 29.627 30.300 -0.039 0.000 0.895 347 R HN 0.210 nan 8.270 nan 0.000 0.442 348 A N 0.488 123.337 122.820 0.047 0.000 2.132 348 A HA 0.317 4.634 4.320 -0.004 0.000 0.213 348 A C 0.886 178.459 177.584 -0.019 0.000 1.154 348 A CA 1.013 53.012 52.037 -0.063 0.000 0.753 348 A CB 0.122 18.951 19.000 -0.284 0.000 0.826 348 A HN 0.508 nan 8.150 nan 0.000 0.469 349 G N -2.583 106.255 108.800 0.064 0.000 2.447 349 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.220 349 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.220 349 G C -0.564 174.479 174.900 0.238 0.000 1.261 349 G CA -0.381 44.860 45.100 0.236 0.000 1.000 349 G HN 0.516 nan 8.290 nan 0.000 0.515 350 W N -1.243 120.191 121.300 0.224 0.000 3.207 350 W HA 0.786 5.444 4.660 -0.003 0.000 0.340 350 W C 0.095 176.688 176.519 0.123 0.000 1.336 350 W CA -0.959 56.515 57.345 0.216 0.000 1.097 350 W CB 0.184 29.764 29.460 0.200 0.000 1.671 350 W HN 0.361 nan 8.180 nan 0.000 0.636 351 F N 2.202 122.301 119.950 0.247 0.000 2.471 351 F HA 0.030 4.554 4.527 -0.004 0.000 0.365 351 F C 1.032 176.994 175.800 0.270 0.000 1.095 351 F CA 0.054 58.129 58.000 0.125 0.000 1.174 351 F CB 0.018 39.015 39.000 -0.006 0.000 1.105 351 F HN -0.038 nan 8.300 nan 0.000 0.535 352 D N 4.735 125.404 120.400 0.448 0.000 2.383 352 D HA -0.085 4.552 4.640 -0.004 0.000 0.275 352 D C 0.743 177.306 176.300 0.439 0.000 1.344 352 D CA 0.422 54.687 54.000 0.442 0.000 0.984 352 D CB 0.355 41.483 40.800 0.545 0.000 1.104 352 D HN 0.656 nan 8.370 nan 0.000 0.524 353 E N 2.295 122.672 120.200 0.296 0.000 2.505 353 E HA -0.091 4.257 4.350 -0.004 0.000 0.197 353 E C 0.911 177.610 176.600 0.165 0.000 1.111 353 E CA 0.273 56.812 56.400 0.231 0.000 0.887 353 E CB 0.339 30.145 29.700 0.176 0.000 0.913 353 E HN 0.594 nan 8.360 nan 0.000 0.517 354 E N -0.324 119.947 120.200 0.118 0.000 2.340 354 E HA 0.009 4.357 4.350 -0.004 0.000 0.194 354 E C 0.015 176.566 176.600 -0.081 0.000 0.996 354 E CA -0.172 56.213 56.400 -0.024 0.000 0.869 354 E CB 0.243 29.865 29.700 -0.130 0.000 0.835 354 E HN 0.105 nan 8.360 nan 0.000 0.493 355 F N 1.422 121.448 119.950 0.126 0.000 2.587 355 F HA -0.037 4.488 4.527 -0.004 0.000 0.327 355 F C 1.473 177.337 175.800 0.108 0.000 1.232 355 F CA 0.443 58.522 58.000 0.131 0.000 1.353 355 F CB 0.425 39.532 39.000 0.178 0.000 1.156 355 F HN -0.118 nan 8.300 nan 0.000 0.599 356 T N -3.021 111.710 114.554 0.296 0.000 2.676 356 T HA 0.243 4.590 4.350 -0.004 0.000 0.269 356 T C 0.833 175.406 174.700 -0.212 0.000 0.952 356 T CA -0.194 61.935 62.100 0.050 0.000 1.040 356 T CB 0.794 69.660 68.868 -0.003 0.000 1.352 356 T HN 0.752 nan 8.240 nan 0.000 0.554 357 H N -1.587 117.057 119.070 -0.710 0.000 2.567 357 H HA 0.088 4.642 4.556 -0.004 0.000 0.276 357 H C 0.985 175.863 175.328 -0.750 0.000 1.016 357 H CA 0.053 55.300 56.048 -1.335 0.000 1.186 357 H CB -0.289 28.817 29.762 -1.093 0.000 1.351 357 H HN 0.581 nan 8.280 nan 0.000 0.605 358 W N 1.942 123.314 121.300 0.120 0.000 2.658 358 W HA 0.234 4.892 4.660 -0.004 0.000 0.263 358 W C 1.115 177.649 176.519 0.025 0.000 1.274 358 W CA 0.934 58.330 57.345 0.084 0.000 1.343 358 W CB 0.529 30.058 29.460 0.114 0.000 1.106 358 W HN 0.562 nan 8.180 nan 0.000 0.615 359 G N -0.605 108.344 108.800 0.248 0.000 2.655 359 G HA2 0.242 4.200 3.960 -0.004 0.000 0.680 359 G HA3 0.242 4.200 3.960 -0.004 0.000 0.680 359 G C 0.456 175.460 174.900 0.173 0.000 1.302 359 G CA -0.334 44.876 45.100 0.183 0.000 0.872 359 G HN 0.948 nan 8.290 nan 0.000 0.540 360 G N -1.516 107.279 108.800 -0.008 0.000 2.481 360 G HA2 0.017 3.975 3.960 -0.004 0.000 0.200 360 G HA3 0.017 3.975 3.960 -0.004 0.000 0.200 360 G C 1.076 175.584 174.900 -0.654 0.000 1.012 360 G CA 0.992 45.971 45.100 -0.201 0.000 0.676 360 G HN 2.005 nan 8.290 nan 0.000 0.488 361 E N 1.744 121.358 120.200 -0.978 0.000 2.208 361 E HA -0.105 4.243 4.350 -0.004 0.000 0.202 361 E C 1.525 178.079 176.600 -0.078 0.000 1.014 361 E CA 1.680 57.608 56.400 -0.787 0.000 0.819 361 E CB -0.407 29.244 29.700 -0.082 0.000 0.735 361 E HN 0.457 nan 8.360 nan 0.000 0.469 362 D N 0.656 121.127 120.400 0.119 0.000 2.137 362 D HA -0.159 4.479 4.640 -0.004 0.000 0.193 362 D C 1.653 178.198 176.300 0.408 0.000 0.993 362 D CA 1.717 55.950 54.000 0.388 0.000 0.846 362 D CB -0.630 40.366 40.800 0.326 0.000 0.990 362 D HN 0.203 nan 8.370 nan 0.000 0.448 363 N N 0.655 119.521 118.700 0.275 0.000 2.069 363 N HA -0.154 4.584 4.740 -0.004 0.000 0.191 363 N C 1.570 177.223 175.510 0.239 0.000 1.031 363 N CA 0.977 54.213 53.050 0.310 0.000 0.852 363 N CB -0.214 38.448 38.487 0.291 0.000 1.018 363 N HN 0.214 nan 8.380 nan 0.000 0.423 364 E N 0.192 120.460 120.200 0.114 0.000 2.077 364 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 364 E C 1.675 178.351 176.600 0.127 0.000 0.989 364 E CA 0.789 57.282 56.400 0.155 0.000 0.800 364 E CB -0.222 29.587 29.700 0.182 0.000 0.746 364 E HN 0.380 nan 8.360 nan 0.000 0.452 365 F N 0.888 120.767 119.950 -0.118 0.000 2.113 365 F HA -0.009 4.516 4.527 -0.004 0.000 0.297 365 F C 2.178 177.751 175.800 -0.378 0.000 1.103 365 F CA 1.997 59.806 58.000 -0.319 0.000 1.248 365 F CB -0.789 37.835 39.000 -0.627 0.000 0.999 365 F HN 0.036 nan 8.300 nan 0.000 0.475 366 G N -0.997 107.622 108.800 -0.302 0.000 2.442 366 G HA2 -0.376 3.581 3.960 -0.004 0.000 0.219 366 G HA3 -0.376 3.581 3.960 -0.004 0.000 0.219 366 G C 1.609 176.296 174.900 -0.355 0.000 1.141 366 G CA 1.035 45.863 45.100 -0.452 0.000 0.763 366 G HN 0.545 nan 8.290 nan 0.000 0.554 367 Y N 1.169 121.183 120.300 -0.478 0.000 2.274 367 Y HA 0.025 4.573 4.550 -0.004 0.000 0.290 367 Y C 2.828 178.428 175.900 -0.501 0.000 1.145 367 Y CA 1.527 59.081 58.100 -0.909 0.000 1.203 367 Y CB -0.163 37.796 38.460 -0.835 0.000 0.984 367 Y HN 0.102 nan 8.280 nan 0.000 0.533 368 R N -0.849 119.244 120.500 -0.678 0.000 2.073 368 R HA -0.090 4.248 4.340 -0.004 0.000 0.229 368 R C 2.072 178.029 176.300 -0.572 0.000 1.120 368 R CA 1.098 56.827 56.100 -0.618 0.000 0.967 368 R CB -0.486 29.607 30.300 -0.344 0.000 0.862 368 R HN 0.290 nan 8.270 nan 0.000 0.436 369 L N 0.084 120.893 121.223 -0.689 0.000 2.043 369 L HA -0.243 4.095 4.340 -0.004 0.000 0.212 369 L C 1.975 178.560 176.870 -0.475 0.000 1.075 369 L CA 1.735 56.133 54.840 -0.737 0.000 0.752 369 L CB -0.779 40.658 42.059 -1.037 0.000 0.891 369 L HN 0.189 nan 8.230 nan 0.000 0.432 370 Y N 0.738 120.785 120.300 -0.422 0.000 2.163 370 Y HA -0.276 4.272 4.550 -0.004 0.000 0.288 370 Y C 2.753 178.453 175.900 -0.333 0.000 1.136 370 Y CA 2.024 59.965 58.100 -0.266 0.000 1.147 370 Y CB -0.181 38.108 38.460 -0.285 0.000 0.987 370 Y HN 0.276 nan 8.280 nan 0.000 0.509 371 R N 0.366 120.665 120.500 -0.335 0.000 2.293 371 R HA -0.092 4.245 4.340 -0.004 0.000 0.219 371 R C 0.945 177.124 176.300 -0.203 0.000 1.091 371 R CA 1.714 57.663 56.100 -0.252 0.000 1.004 371 R CB -0.283 29.841 30.300 -0.292 0.000 0.865 371 R HN 0.258 nan 8.270 nan 0.000 0.469 372 E N -0.400 119.695 120.200 -0.176 0.000 2.474 372 E HA 0.148 4.495 4.350 -0.004 0.000 0.195 372 E C 0.912 177.557 176.600 0.075 0.000 1.039 372 E CA 0.619 57.016 56.400 -0.006 0.000 0.881 372 E CB 1.229 30.985 29.700 0.094 0.000 0.970 372 E HN 0.610 nan 8.360 nan 0.000 0.486 373 G N 0.844 109.579 108.800 -0.108 0.000 2.255 373 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.196 373 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.196 373 G C 0.467 175.249 174.900 -0.196 0.000 0.998 373 G CA -0.118 44.925 45.100 -0.095 0.000 0.656 373 G HN 0.326 nan 8.290 nan 0.000 0.490 374 C N 1.841 120.815 119.300 -0.543 0.000 2.662 374 C HA 0.611 5.069 4.460 -0.004 0.000 0.420 374 C C 0.751 175.385 174.990 -0.593 0.000 1.314 374 C CA -0.314 58.121 59.018 -0.972 0.000 1.963 374 C CB -1.029 25.425 27.740 -2.143 0.000 2.686 374 C HN 0.320 nan 8.230 nan 0.000 0.609 375 Y N 2.908 122.993 120.300 -0.359 0.000 2.403 375 Y HA 0.588 5.136 4.550 -0.003 0.000 0.323 375 Y C 0.114 175.812 175.900 -0.336 0.000 1.226 375 Y CA -0.255 57.806 58.100 -0.065 0.000 1.235 375 Y CB 0.855 39.382 38.460 0.112 0.000 1.248 375 Y HN 0.561 nan 8.280 nan 0.000 0.489 376 F N 1.454 121.546 119.950 0.238 0.000 2.495 376 F HA 0.636 5.161 4.527 -0.004 0.000 0.327 376 F C -0.123 175.732 175.800 0.091 0.000 1.103 376 F CA -0.884 57.209 58.000 0.155 0.000 0.949 376 F CB 1.801 40.933 39.000 0.221 0.000 1.142 376 F HN 0.222 nan 8.300 nan 0.000 0.457 377 R N 1.746 122.260 120.500 0.024 0.000 2.510 377 R HA 0.415 4.753 4.340 -0.004 0.000 0.287 377 R C -1.312 174.864 176.300 -0.207 0.000 1.084 377 R CA -0.537 55.419 56.100 -0.239 0.000 0.934 377 R CB 1.579 31.432 30.300 -0.745 0.000 1.201 377 R HN 0.788 nan 8.270 nan 0.000 0.431 378 S N 2.089 117.607 115.700 -0.302 0.000 2.545 378 S HA 0.377 4.845 4.470 -0.004 0.000 0.275 378 S C -0.089 174.267 174.600 -0.407 0.000 1.299 378 S CA -0.667 57.193 58.200 -0.566 0.000 1.048 378 S CB 1.778 64.141 63.200 -1.394 0.000 0.938 378 S HN 0.291 nan 8.310 nan 0.000 0.496 379 V N 3.349 123.045 119.914 -0.363 0.000 2.326 379 V HA 0.277 4.394 4.120 -0.004 0.000 0.281 379 V C 1.306 177.220 176.094 -0.300 0.000 1.015 379 V CA -0.540 61.575 62.300 -0.309 0.000 0.823 379 V CB 0.753 32.366 31.823 -0.350 0.000 1.009 379 V HN 1.125 nan 8.190 nan 0.000 0.436 380 E N 3.984 124.050 120.200 -0.222 0.000 2.160 380 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 380 E C 1.999 178.497 176.600 -0.169 0.000 0.991 380 E CA 1.533 57.837 56.400 -0.160 0.000 0.810 380 E CB 0.104 29.745 29.700 -0.099 0.000 0.742 380 E HN 0.913 nan 8.360 nan 0.000 0.466 381 G N -0.494 108.180 108.800 -0.209 0.000 2.920 381 G HA2 0.038 3.996 3.960 -0.004 0.000 0.208 381 G HA3 0.038 3.996 3.960 -0.004 0.000 0.208 381 G C 0.979 175.704 174.900 -0.291 0.000 1.159 381 G CA 0.384 45.361 45.100 -0.206 0.000 0.784 381 G HN 0.272 nan 8.290 nan 0.000 0.535 382 A N 0.180 122.738 122.820 -0.436 0.000 2.507 382 A HA 0.600 4.918 4.320 -0.004 0.000 0.270 382 A C 0.740 178.251 177.584 -0.122 0.000 1.318 382 A CA -0.475 51.191 52.037 -0.619 0.000 0.924 382 A CB -0.299 17.796 19.000 -1.508 0.000 1.061 382 A HN 0.318 nan 8.150 nan 0.000 0.516 383 M N 1.038 120.575 119.600 -0.104 0.000 2.251 383 M HA 0.398 4.875 4.480 -0.004 0.000 0.343 383 M C -0.052 176.157 176.300 -0.151 0.000 1.245 383 M CA 0.581 55.795 55.300 -0.142 0.000 1.061 383 M CB 0.235 32.702 32.600 -0.221 0.000 1.723 383 M HN 0.443 nan 8.290 nan 0.000 0.449 384 A N 4.290 126.950 122.820 -0.267 0.000 2.479 384 A HA 0.745 5.063 4.320 -0.004 0.000 0.296 384 A C -1.950 175.341 177.584 -0.488 0.000 1.121 384 A CA -0.622 51.231 52.037 -0.307 0.000 0.743 384 A CB 0.977 19.892 19.000 -0.142 0.000 1.323 384 A HN 0.783 nan 8.150 nan 0.000 0.415 385 Y N 1.007 121.241 120.300 -0.111 0.000 2.334 385 Y HA 0.310 4.857 4.550 -0.004 0.000 0.336 385 Y C 0.494 176.352 175.900 -0.070 0.000 0.960 385 Y CA -0.270 57.777 58.100 -0.087 0.000 1.164 385 Y CB 1.108 39.513 38.460 -0.091 0.000 1.155 385 Y HN 0.725 nan 8.280 nan 0.000 0.478 386 H N 5.024 124.088 119.070 -0.009 0.000 2.934 386 H HA 0.157 4.711 4.556 -0.004 0.000 0.273 386 H C -0.666 174.730 175.328 0.113 0.000 1.121 386 H CA -0.134 55.933 56.048 0.032 0.000 1.451 386 H CB 0.370 30.145 29.762 0.020 0.000 1.469 386 H HN 0.792 nan 8.280 nan 0.000 0.476 387 Q N 3.851 123.591 119.800 -0.101 0.000 2.296 387 Q HA 0.039 4.377 4.340 -0.004 0.000 0.262 387 Q C 0.203 176.240 176.000 0.062 0.000 0.981 387 Q CA -0.436 55.370 55.803 0.005 0.000 0.905 387 Q CB 1.068 29.769 28.738 -0.063 0.000 1.186 387 Q HN 0.558 nan 8.270 nan 0.000 0.399 388 E N 4.667 124.982 120.200 0.192 0.000 2.502 388 E HA -0.030 4.318 4.350 -0.004 0.000 0.261 388 E C -2.011 174.663 176.600 0.123 0.000 0.974 388 E CA -0.975 55.549 56.400 0.206 0.000 0.936 388 E CB 0.044 29.842 29.700 0.164 0.000 0.926 388 E HN 0.434 nan 8.360 nan 0.000 0.459 389 P HA 0.023 nan 4.420 nan 0.000 0.271 389 P C -1.992 175.347 177.300 0.064 0.000 1.244 389 P CA -0.939 62.211 63.100 0.085 0.000 0.793 389 P CB -0.079 31.685 31.700 0.107 0.000 0.984 390 P HA -0.275 nan 4.420 nan 0.000 0.212 390 P C 1.149 178.473 177.300 0.039 0.000 1.128 390 P CA 3.302 66.422 63.100 0.034 0.000 0.961 390 P CB -0.527 31.185 31.700 0.020 0.000 0.782 391 G N -2.315 106.508 108.800 0.038 0.000 2.699 391 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.198 391 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.198 391 G C 0.946 175.862 174.900 0.027 0.000 1.033 391 G CA 0.424 45.545 45.100 0.035 0.000 0.728 391 G HN 0.522 nan 8.290 nan 0.000 0.484 392 K N 1.309 121.723 120.400 0.023 0.000 2.442 392 K HA 0.269 4.587 4.320 -0.004 0.000 0.198 392 K C 0.850 177.462 176.600 0.021 0.000 1.042 392 K CA 1.068 57.366 56.287 0.018 0.000 0.958 392 K CB 0.158 32.665 32.500 0.013 0.000 0.766 392 K HN 0.382 nan 8.250 nan 0.000 0.474 393 E N 1.865 122.081 120.200 0.026 0.000 2.422 393 E HA -0.024 4.323 4.350 -0.004 0.000 0.260 393 E C -0.447 176.171 176.600 0.029 0.000 1.108 393 E CA -0.152 56.268 56.400 0.033 0.000 0.943 393 E CB 0.482 30.208 29.700 0.044 0.000 0.961 393 E HN 0.305 nan 8.360 nan 0.000 0.443 394 N N 1.235 119.953 118.700 0.029 0.000 2.415 394 N HA 0.068 4.806 4.740 -0.004 0.000 0.248 394 N C -1.010 174.506 175.510 0.011 0.000 1.271 394 N CA 0.123 53.182 53.050 0.016 0.000 0.913 394 N CB 0.522 39.013 38.487 0.006 0.000 1.129 394 N HN 0.477 nan 8.380 nan 0.000 0.444 404 I N 1.964 122.461 120.570 -0.122 0.000 2.342 404 I HA 0.313 4.481 4.170 -0.004 0.000 0.291 404 I C 0.988 177.006 176.117 -0.165 0.000 1.010 404 I CA 0.031 61.242 61.300 -0.147 0.000 1.308 404 I CB 1.241 39.157 38.000 -0.140 0.000 1.400 404 I HN 0.781 nan 8.210 nan 0.000 0.488 405 T N 3.126 117.558 114.554 -0.202 0.000 3.051 405 T HA 0.013 4.361 4.350 -0.004 0.000 0.255 405 T C 1.581 176.073 174.700 -0.346 0.000 1.085 405 T CA 0.599 62.560 62.100 -0.230 0.000 1.109 405 T CB -0.084 68.639 68.868 -0.241 0.000 0.921 405 T HN 0.460 nan 8.240 nan 0.000 0.488 406 V N 2.342 122.032 119.914 -0.373 0.000 2.250 406 V HA -0.322 3.796 4.120 -0.004 0.000 0.250 406 V C 2.923 178.839 176.094 -0.297 0.000 1.060 406 V CA 2.434 64.478 62.300 -0.427 0.000 1.030 406 V CB -1.017 30.663 31.823 -0.238 0.000 0.643 406 V HN 0.560 nan 8.190 nan 0.000 0.445 407 Q N -0.561 119.112 119.800 -0.212 0.000 2.077 407 Q HA -0.238 4.100 4.340 -0.004 0.000 0.206 407 Q C 2.296 178.212 176.000 -0.140 0.000 0.989 407 Q CA 1.973 57.676 55.803 -0.167 0.000 0.853 407 Q CB -0.359 28.274 28.738 -0.174 0.000 0.907 407 Q HN 0.571 nan 8.270 nan 0.000 0.418 408 L N 0.046 121.194 121.223 -0.126 0.000 2.083 408 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 408 L C 2.107 179.007 176.870 0.050 0.000 1.083 408 L CA 0.606 55.438 54.840 -0.014 0.000 0.752 408 L CB -0.310 41.785 42.059 0.059 0.000 0.899 408 L HN 0.295 nan 8.230 nan 0.000 0.433 409 L N -1.106 120.068 121.223 -0.081 0.000 2.307 409 L HA -0.048 4.290 4.340 -0.004 0.000 0.211 409 L C 2.454 179.305 176.870 -0.031 0.000 1.099 409 L CA 0.889 55.705 54.840 -0.040 0.000 0.816 409 L CB -1.265 40.648 42.059 -0.244 0.000 0.952 409 L HN 0.353 nan 8.230 nan 0.000 0.455 410 Q N 0.610 120.356 119.800 -0.090 0.000 2.084 410 Q HA -0.295 4.043 4.340 -0.004 0.000 0.215 410 Q C 2.058 178.041 176.000 -0.029 0.000 1.020 410 Q CA 2.143 57.915 55.803 -0.052 0.000 0.887 410 Q CB -0.004 28.688 28.738 -0.077 0.000 0.975 410 Q HN 0.528 nan 8.270 nan 0.000 0.413 411 Q N -0.340 119.444 119.800 -0.027 0.000 2.167 411 Q HA -0.081 4.257 4.340 -0.004 0.000 0.202 411 Q C 1.606 177.605 176.000 -0.002 0.000 0.970 411 Q CA 1.192 56.983 55.803 -0.019 0.000 0.855 411 Q CB 0.028 28.747 28.738 -0.033 0.000 0.911 411 Q HN 0.388 nan 8.270 nan 0.000 0.438 412 K N -0.257 120.155 120.400 0.020 0.000 2.355 412 K HA 0.176 4.494 4.320 -0.004 0.000 0.198 412 K C -0.160 176.414 176.600 -0.043 0.000 1.039 412 K CA 0.028 56.345 56.287 0.050 0.000 1.075 412 K CB 1.445 34.033 32.500 0.147 0.000 0.870 412 K HN -0.146 nan 8.250 nan 0.000 0.540 413 V N 3.606 123.427 119.914 -0.155 0.000 2.276 413 V HA 0.116 4.234 4.120 -0.004 0.000 0.268 413 V C -1.822 174.050 176.094 -0.370 0.000 1.032 413 V CA -1.264 60.700 62.300 -0.561 0.000 0.810 413 V CB 1.171 32.837 31.823 -0.261 0.000 1.060 413 V HN 0.013 nan 8.190 nan 0.000 0.446 414 P HA -0.174 nan 4.420 nan 0.000 0.217 414 P C 1.515 178.743 177.300 -0.121 0.000 1.154 414 P CA 1.031 64.056 63.100 -0.126 0.000 0.841 414 P CB 0.446 32.143 31.700 -0.005 0.000 0.788 415 Y N 1.032 121.061 120.300 -0.451 0.000 1.929 415 Y HA -0.295 4.252 4.550 -0.004 0.000 0.247 415 Y C 2.216 178.002 175.900 -0.189 0.000 1.176 415 Y CA 2.213 59.988 58.100 -0.541 0.000 1.075 415 Y CB -1.602 36.356 38.460 -0.836 0.000 0.907 415 Y HN -0.061 nan 8.280 nan 0.000 0.499 416 F N -1.815 117.707 119.950 -0.713 0.000 2.500 416 F HA 0.075 4.600 4.527 -0.003 0.000 0.285 416 F C 1.693 177.194 175.800 -0.499 0.000 1.088 416 F CA 0.372 57.886 58.000 -0.811 0.000 1.432 416 F CB -0.797 37.561 39.000 -1.070 0.000 1.131 416 F HN 0.055 nan 8.300 nan 0.000 0.582 417 Y N 0.635 120.721 120.300 -0.356 0.000 2.337 417 Y HA 0.077 4.625 4.550 -0.004 0.000 0.293 417 Y C 1.274 176.996 175.900 -0.295 0.000 1.123 417 Y CA 0.591 58.448 58.100 -0.405 0.000 1.201 417 Y CB -0.846 37.481 38.460 -0.221 0.000 1.011 417 Y HN -0.179 nan 8.280 nan 0.000 0.545 418 R N 2.159 122.622 120.500 -0.062 0.000 2.489 418 R HA 0.185 4.523 4.340 -0.004 0.000 0.287 418 R C -0.698 175.564 176.300 -0.064 0.000 1.053 418 R CA -0.039 56.033 56.100 -0.048 0.000 1.036 418 R CB 0.222 30.511 30.300 -0.017 0.000 0.966 418 R HN -0.141 nan 8.270 nan 0.000 0.432 419 K N 2.777 123.146 120.400 -0.051 0.000 2.375 419 K HA 0.311 4.629 4.320 -0.004 0.000 0.249 419 K C -1.102 175.488 176.600 -0.018 0.000 0.942 419 K CA -0.926 55.334 56.287 -0.044 0.000 0.806 419 K CB 0.997 33.457 32.500 -0.066 0.000 1.227 419 K HN 0.626 nan 8.250 nan 0.000 0.430 420 K N 1.172 121.570 120.400 -0.003 0.000 2.234 420 K HA 0.226 4.544 4.320 -0.004 0.000 0.251 420 K C -0.758 175.843 176.600 0.000 0.000 1.011 420 K CA 0.080 56.373 56.287 0.010 0.000 0.889 420 K CB 0.347 32.861 32.500 0.023 0.000 1.011 420 K HN 0.639 nan 8.250 nan 0.000 0.505 421 E N -0.140 120.063 120.200 0.006 0.000 2.412 421 E HA 0.297 4.645 4.350 -0.004 0.000 0.279 421 E C -1.446 175.157 176.600 0.005 0.000 0.984 421 E CA -1.309 55.090 56.400 -0.002 0.000 0.788 421 E CB 1.493 31.184 29.700 -0.014 0.000 1.277 421 E HN 0.417 nan 8.360 nan 0.000 0.455 422 K N 0.821 121.223 120.400 0.002 0.000 2.154 422 K HA 0.180 4.498 4.320 -0.004 0.000 0.264 422 K C 0.983 177.574 176.600 -0.015 0.000 1.008 422 K CA -0.427 55.867 56.287 0.011 0.000 0.937 422 K CB 0.742 33.252 32.500 0.016 0.000 1.002 422 K HN 0.409 nan 8.250 nan 0.000 0.469 423 I N 1.281 121.838 120.570 -0.023 0.000 2.113 423 I HA -0.354 3.814 4.170 -0.004 0.000 0.242 423 I C 2.092 178.160 176.117 -0.082 0.000 1.064 423 I CA 1.596 62.830 61.300 -0.110 0.000 1.320 423 I CB -1.021 36.883 38.000 -0.160 0.000 1.028 423 I HN 0.718 nan 8.210 nan 0.000 0.406 424 E N 0.901 121.079 120.200 -0.038 0.000 2.463 424 E HA -0.110 4.238 4.350 -0.004 0.000 0.201 424 E C 1.392 177.974 176.600 -0.031 0.000 1.045 424 E CA 1.436 57.818 56.400 -0.030 0.000 0.872 424 E CB -0.398 29.296 29.700 -0.010 0.000 0.797 424 E HN 0.635 nan 8.360 nan 0.000 0.538 425 S N -0.209 115.471 115.700 -0.034 0.000 2.619 425 S HA 0.366 4.834 4.470 -0.004 0.000 0.238 425 S C 0.767 175.345 174.600 -0.037 0.000 1.068 425 S CA 0.030 58.212 58.200 -0.031 0.000 0.926 425 S CB 0.682 63.867 63.200 -0.024 0.000 0.864 425 S HN 0.495 nan 8.310 nan 0.000 0.493 426 A N 1.900 124.693 122.820 -0.045 0.000 2.561 426 A HA 0.465 4.783 4.320 -0.004 0.000 0.234 426 A C 0.324 177.880 177.584 -0.046 0.000 1.055 426 A CA 0.728 52.737 52.037 -0.046 0.000 0.756 426 A CB 0.066 19.029 19.000 -0.062 0.000 0.986 426 A HN 0.197 nan 8.150 nan 0.000 0.505 427 T N 1.743 116.277 114.554 -0.034 0.000 2.900 427 T HA 0.505 4.853 4.350 -0.004 0.000 0.303 427 T C -0.245 174.445 174.700 -0.017 0.000 1.142 427 T CA -0.618 61.465 62.100 -0.028 0.000 1.007 427 T CB 0.427 69.278 68.868 -0.028 0.000 1.156 427 T HN 0.560 nan 8.240 nan 0.000 0.490 428 L N 3.462 124.678 121.223 -0.010 0.000 2.506 428 L HA 0.333 4.671 4.340 -0.004 0.000 0.281 428 L C 0.427 177.298 176.870 0.002 0.000 1.228 428 L CA -0.095 54.747 54.840 0.004 0.000 0.850 428 L CB 0.264 42.329 42.059 0.009 0.000 1.110 428 L HN 0.391 nan 8.230 nan 0.000 0.496 429 K N 1.867 122.274 120.400 0.012 0.000 2.259 429 K HA 0.276 4.594 4.320 -0.004 0.000 0.249 429 K C 0.393 177.003 176.600 0.016 0.000 0.942 429 K CA -0.940 55.352 56.287 0.009 0.000 0.816 429 K CB 1.915 34.422 32.500 0.012 0.000 1.155 429 K HN 0.296 nan 8.250 nan 0.000 0.428 430 R N 0.724 121.230 120.500 0.010 0.000 2.094 430 R HA -0.070 4.267 4.340 -0.004 0.000 0.239 430 R C 0.230 176.551 176.300 0.034 0.000 1.137 430 R CA 1.536 57.645 56.100 0.016 0.000 0.943 430 R CB -0.191 30.113 30.300 0.005 0.000 0.850 430 R HN 0.345 nan 8.270 nan 0.000 0.433 431 V N 3.593 123.532 119.914 0.041 0.000 2.334 431 V HA 0.345 4.463 4.120 -0.004 0.000 0.281 431 V C -2.187 173.942 176.094 0.059 0.000 1.016 431 V CA -2.068 60.269 62.300 0.062 0.000 0.832 431 V CB 1.433 33.306 31.823 0.084 0.000 0.999 431 V HN 0.297 nan 8.190 nan 0.000 0.439 432 P HA 0.095 nan 4.420 nan 0.000 0.270 432 P C 0.874 178.228 177.300 0.091 0.000 1.223 432 P CA -0.119 63.022 63.100 0.067 0.000 0.785 432 P CB 1.811 33.548 31.700 0.062 0.000 0.923 433 L N 1.701 122.985 121.223 0.103 0.000 2.049 433 L HA 0.028 4.366 4.340 -0.004 0.000 0.203 433 L C 0.496 177.476 176.870 0.183 0.000 1.074 433 L CA 1.290 56.223 54.840 0.155 0.000 0.749 433 L CB 0.087 42.243 42.059 0.161 0.000 0.907 433 L HN 0.091 nan 8.230 nan 0.000 0.439 434 V N -0.284 119.716 119.914 0.142 0.000 2.513 434 V HA 0.347 4.465 4.120 -0.004 0.000 0.299 434 V C -0.447 175.689 176.094 0.071 0.000 1.035 434 V CA -0.540 61.833 62.300 0.122 0.000 0.889 434 V CB 1.668 33.572 31.823 0.136 0.000 0.988 434 V HN 0.116 nan 8.190 nan 0.000 0.440 435 S N 5.179 120.898 115.700 0.032 0.000 2.552 435 S HA 0.607 5.074 4.470 -0.004 0.000 0.314 435 S C -0.609 174.009 174.600 0.030 0.000 1.099 435 S CA -0.436 57.774 58.200 0.017 0.000 1.070 435 S CB 0.976 64.166 63.200 -0.017 0.000 0.998 435 S HN 0.450 nan 8.310 nan 0.000 0.474 436 I N 4.600 125.203 120.570 0.055 0.000 2.315 436 I HA 0.273 4.440 4.170 -0.004 0.000 0.291 436 I C -0.191 175.983 176.117 0.095 0.000 1.006 436 I CA -0.793 60.554 61.300 0.079 0.000 1.265 436 I CB 0.414 38.450 38.000 0.060 0.000 1.387 436 I HN 0.705 nan 8.210 nan 0.000 0.475 437 Y N 6.874 127.187 120.300 0.021 0.000 2.361 437 Y HA 0.812 5.359 4.550 -0.004 0.000 0.332 437 Y C -0.769 175.164 175.900 0.055 0.000 1.101 437 Y CA -1.116 56.993 58.100 0.015 0.000 1.137 437 Y CB 1.202 39.654 38.460 -0.015 0.000 1.207 437 Y HN 0.370 nan 8.280 nan 0.000 0.463 438 I N 6.177 126.784 120.570 0.062 0.000 2.468 438 I HA 0.325 4.493 4.170 -0.004 0.000 0.285 438 I C -2.701 173.472 176.117 0.093 0.000 1.039 438 I CA -2.243 59.049 61.300 -0.013 0.000 1.074 438 I CB 2.700 40.696 38.000 -0.008 0.000 1.228 438 I HN 0.499 nan 8.210 nan 0.000 0.436 439 P HA 0.345 nan 4.420 nan 0.000 0.284 439 P C -0.925 176.438 177.300 0.106 0.000 1.432 439 P CA -0.240 62.928 63.100 0.113 0.000 0.929 439 P CB 1.393 33.161 31.700 0.113 0.000 1.158 440 A N 4.435 127.324 122.820 0.114 0.000 2.288 440 A HA 0.579 4.896 4.320 -0.004 0.000 0.320 440 A C -1.562 176.129 177.584 0.179 0.000 1.217 440 A CA -0.686 51.422 52.037 0.118 0.000 0.840 440 A CB 0.800 19.842 19.000 0.071 0.000 1.179 440 A HN 0.562 nan 8.150 nan 0.000 0.504 441 Y N 3.172 123.492 120.300 0.034 0.000 2.317 441 Y HA 0.317 4.865 4.550 -0.004 0.000 0.325 441 Y C -0.067 175.847 175.900 0.024 0.000 1.066 441 Y CA -0.645 57.473 58.100 0.030 0.000 1.203 441 Y CB 0.996 39.475 38.460 0.033 0.000 1.127 441 Y HN 0.818 nan 8.280 nan 0.000 0.451 442 N N 3.235 121.695 118.700 -0.401 0.000 2.714 442 N HA -0.200 4.538 4.740 -0.004 0.000 0.253 442 N C -0.232 175.238 175.510 -0.066 0.000 1.024 442 N CA 1.398 54.266 53.050 -0.305 0.000 0.726 442 N CB -1.666 36.544 38.487 -0.462 0.000 0.908 442 N HN 0.674 nan 8.380 nan 0.000 0.542 443 C N -3.236 116.067 119.300 0.006 0.000 2.548 443 C HA 0.466 4.924 4.460 -0.004 0.000 0.297 443 C C 2.219 177.288 174.990 0.132 0.000 1.422 443 C CA -0.191 58.904 59.018 0.128 0.000 1.785 443 C CB -0.376 27.428 27.740 0.107 0.000 2.593 443 C HN 0.498 nan 8.230 nan 0.000 0.545 444 S N 2.816 118.541 115.700 0.042 0.000 2.378 444 S HA -0.302 4.166 4.470 -0.004 0.000 0.229 444 S C 1.980 176.546 174.600 -0.057 0.000 1.052 444 S CA 2.551 60.740 58.200 -0.018 0.000 1.084 444 S CB -0.245 62.930 63.200 -0.042 0.000 0.950 444 S HN 0.932 nan 8.310 nan 0.000 0.440 445 K N -1.222 119.107 120.400 -0.119 0.000 2.458 445 K HA 0.087 4.405 4.320 -0.004 0.000 0.194 445 K C 0.618 176.934 176.600 -0.472 0.000 1.024 445 K CA 0.464 56.558 56.287 -0.322 0.000 1.108 445 K CB -0.111 32.124 32.500 -0.441 0.000 0.846 445 K HN 0.534 nan 8.250 nan 0.000 0.518 446 Y N -0.970 119.306 120.300 -0.041 0.000 2.512 446 Y HA 0.164 4.711 4.550 -0.004 0.000 0.268 446 Y C 1.712 177.586 175.900 -0.043 0.000 1.102 446 Y CA -0.813 57.269 58.100 -0.031 0.000 1.261 446 Y CB 0.093 38.560 38.460 0.011 0.000 1.250 446 Y HN -0.051 nan 8.280 nan 0.000 0.506 447 I N 0.359 120.995 120.570 0.111 0.000 2.145 447 I HA -0.276 3.891 4.170 -0.004 0.000 0.244 447 I C 1.988 178.107 176.117 0.002 0.000 1.075 447 I CA 1.521 62.847 61.300 0.043 0.000 1.332 447 I CB -0.473 37.534 38.000 0.011 0.000 1.033 447 I HN 0.036 nan 8.210 nan 0.000 0.410 448 V N 1.303 121.177 119.914 -0.066 0.000 2.358 448 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 448 V C 2.697 178.761 176.094 -0.051 0.000 1.047 448 V CA 2.139 64.382 62.300 -0.095 0.000 1.035 448 V CB -0.991 30.648 31.823 -0.307 0.000 0.658 448 V HN 0.471 nan 8.190 nan 0.000 0.452 449 R N -0.161 120.292 120.500 -0.077 0.000 2.073 449 R HA -0.222 4.116 4.340 -0.004 0.000 0.234 449 R C 2.491 178.749 176.300 -0.071 0.000 1.134 449 R CA 2.204 58.234 56.100 -0.117 0.000 0.952 449 R CB -0.991 29.207 30.300 -0.169 0.000 0.850 449 R HN 0.584 nan 8.270 nan 0.000 0.433 450 C N 0.346 119.644 119.300 -0.002 0.000 2.388 450 C HA -0.108 4.350 4.460 -0.004 0.000 0.277 450 C C 2.735 177.710 174.990 -0.026 0.000 1.210 450 C CA 1.298 60.328 59.018 0.020 0.000 1.743 450 C CB -0.952 26.806 27.740 0.031 0.000 2.047 450 C HN 0.431 nan 8.230 nan 0.000 0.458 451 V N 1.370 121.254 119.914 -0.049 0.000 2.295 451 V HA -0.150 3.967 4.120 -0.004 0.000 0.246 451 V C 2.694 178.731 176.094 -0.094 0.000 1.049 451 V CA 2.263 64.485 62.300 -0.129 0.000 1.024 451 V CB -0.840 30.821 31.823 -0.270 0.000 0.648 451 V HN 0.546 nan 8.190 nan 0.000 0.447 452 E N 0.939 121.128 120.200 -0.018 0.000 2.153 452 E HA -0.169 4.179 4.350 -0.004 0.000 0.194 452 E C 2.496 179.092 176.600 -0.007 0.000 0.988 452 E CA 1.626 58.033 56.400 0.012 0.000 0.811 452 E CB -0.476 29.240 29.700 0.026 0.000 0.746 452 E HN 0.796 nan 8.360 nan 0.000 0.466 453 S N 0.642 116.329 115.700 -0.022 0.000 2.402 453 S HA -0.017 4.451 4.470 -0.004 0.000 0.229 453 S C 2.164 176.757 174.600 -0.013 0.000 1.021 453 S CA 0.976 59.176 58.200 -0.001 0.000 0.974 453 S CB -0.069 63.169 63.200 0.063 0.000 0.800 453 S HN 0.255 nan 8.310 nan 0.000 0.484 454 A N 1.872 124.673 122.820 -0.032 0.000 1.898 454 A HA 0.330 4.647 4.320 -0.004 0.000 0.214 454 A C 2.262 179.846 177.584 -0.001 0.000 1.183 454 A CA 0.883 52.903 52.037 -0.029 0.000 0.622 454 A CB -0.695 18.276 19.000 -0.047 0.000 0.824 454 A HN 0.511 nan 8.150 nan 0.000 0.444 455 L N -0.069 121.148 121.223 -0.009 0.000 2.201 455 L HA -0.075 4.263 4.340 -0.004 0.000 0.212 455 L C 0.287 177.221 176.870 0.106 0.000 1.105 455 L CA 0.543 55.404 54.840 0.034 0.000 0.775 455 L CB -0.418 41.655 42.059 0.025 0.000 0.913 455 L HN 0.293 nan 8.230 nan 0.000 0.440 456 N N 0.919 119.672 118.700 0.088 0.000 3.324 456 N HA 0.115 4.852 4.740 -0.004 0.000 0.302 456 N C -0.244 175.313 175.510 0.079 0.000 1.360 456 N CA 0.143 53.262 53.050 0.115 0.000 1.190 456 N CB 0.420 38.940 38.487 0.055 0.000 1.462 456 N HN 0.231 nan 8.380 nan 0.000 0.532 457 Q N -0.504 119.373 119.800 0.129 0.000 2.204 457 Q HA 0.327 4.664 4.340 -0.004 0.000 0.254 457 Q C 1.132 177.227 176.000 0.157 0.000 0.981 457 Q CA -0.352 55.510 55.803 0.098 0.000 0.897 457 Q CB 1.330 30.123 28.738 0.092 0.000 1.273 457 Q HN 0.137 nan 8.270 nan 0.000 0.464 458 T N 0.205 114.820 114.554 0.101 0.000 2.867 458 T HA 0.034 4.382 4.350 -0.004 0.000 0.268 458 T C 0.887 175.691 174.700 0.173 0.000 1.057 458 T CA 0.697 62.872 62.100 0.126 0.000 1.136 458 T CB 0.127 69.033 68.868 0.064 0.000 0.874 458 T HN 0.268 nan 8.240 nan 0.000 0.466 459 I N 2.247 122.898 120.570 0.136 0.000 2.301 459 I HA 0.136 4.303 4.170 -0.004 0.000 0.292 459 I C 1.477 177.666 176.117 0.121 0.000 1.046 459 I CA 0.201 61.572 61.300 0.118 0.000 1.282 459 I CB 0.848 38.914 38.000 0.110 0.000 1.409 459 I HN 0.080 nan 8.210 nan 0.000 0.484 460 T N 3.146 117.759 114.554 0.098 0.000 3.051 460 T HA -0.041 4.307 4.350 -0.004 0.000 0.255 460 T C 0.840 175.571 174.700 0.052 0.000 1.085 460 T CA 0.276 62.414 62.100 0.064 0.000 1.109 460 T CB -0.082 68.778 68.868 -0.013 0.000 0.921 460 T HN 0.484 nan 8.240 nan 0.000 0.488 461 D N 2.236 122.670 120.400 0.057 0.000 2.600 461 D HA 0.220 4.857 4.640 -0.004 0.000 0.226 461 D C -0.318 176.026 176.300 0.073 0.000 1.119 461 D CA 0.012 54.046 54.000 0.057 0.000 1.051 461 D CB -0.813 40.021 40.800 0.057 0.000 1.106 461 D HN 0.512 nan 8.370 nan 0.000 0.491 462 L N 1.247 122.511 121.223 0.068 0.000 2.540 462 L HA 0.579 4.916 4.340 -0.004 0.000 0.256 462 L C -1.572 175.328 176.870 0.050 0.000 1.001 462 L CA -0.699 54.182 54.840 0.068 0.000 0.843 462 L CB 2.099 44.203 42.059 0.075 0.000 1.436 462 L HN 0.165 nan 8.230 nan 0.000 0.410 463 E N 1.511 121.734 120.200 0.039 0.000 2.416 463 E HA 0.712 5.060 4.350 -0.004 0.000 0.273 463 E C -1.954 174.642 176.600 -0.006 0.000 0.935 463 E CA -0.938 55.471 56.400 0.016 0.000 0.784 463 E CB 2.584 32.301 29.700 0.029 0.000 1.301 463 E HN 0.366 nan 8.360 nan 0.000 0.454 464 V N 0.802 120.689 119.914 -0.045 0.000 2.588 464 V HA 0.424 4.542 4.120 -0.004 0.000 0.304 464 V C -0.845 175.236 176.094 -0.021 0.000 1.042 464 V CA -0.786 61.480 62.300 -0.057 0.000 0.877 464 V CB 1.444 33.174 31.823 -0.156 0.000 0.996 464 V HN 0.881 nan 8.190 nan 0.000 0.425 465 C N 6.218 125.533 119.300 0.026 0.000 2.340 465 C HA 0.762 5.220 4.460 -0.004 0.000 0.323 465 C C -0.225 174.823 174.990 0.095 0.000 1.260 465 C CA -0.621 58.434 59.018 0.063 0.000 1.464 465 C CB 0.308 28.081 27.740 0.056 0.000 2.156 465 C HN 0.698 nan 8.230 nan 0.000 0.476 466 I N 2.501 123.152 120.570 0.135 0.000 2.474 466 I HA 0.469 4.637 4.170 -0.004 0.000 0.294 466 I C 0.029 176.253 176.117 0.179 0.000 1.005 466 I CA -0.071 61.315 61.300 0.143 0.000 1.113 466 I CB 1.402 39.472 38.000 0.117 0.000 1.289 466 I HN 0.714 nan 8.210 nan 0.000 0.436 467 C N 4.871 124.257 119.300 0.144 0.000 2.319 467 C HA 0.575 5.032 4.460 -0.004 0.000 0.323 467 C C -0.465 174.603 174.990 0.131 0.000 1.277 467 C CA -0.532 58.568 59.018 0.138 0.000 1.517 467 C CB -0.013 27.790 27.740 0.104 0.000 2.206 467 C HN 0.866 nan 8.230 nan 0.000 0.486 468 D N 3.771 124.254 120.400 0.140 0.000 2.347 468 D HA 0.154 4.792 4.640 -0.004 0.000 0.235 468 D C 0.287 176.668 176.300 0.135 0.000 1.149 468 D CA 0.171 54.243 54.000 0.121 0.000 0.850 468 D CB 0.737 41.595 40.800 0.096 0.000 1.061 468 D HN 0.582 nan 8.370 nan 0.000 0.487 469 D N 3.591 124.094 120.400 0.172 0.000 2.948 469 D HA 0.159 4.797 4.640 -0.004 0.000 0.241 469 D C 0.943 177.379 176.300 0.227 0.000 1.198 469 D CA 0.467 54.583 54.000 0.194 0.000 0.926 469 D CB -0.911 40.019 40.800 0.216 0.000 1.151 469 D HN 0.725 nan 8.370 nan 0.000 0.441 470 G N 1.336 110.226 108.800 0.149 0.000 2.372 470 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.297 470 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.297 470 G C 0.609 175.568 174.900 0.099 0.000 1.005 470 G CA 0.484 45.654 45.100 0.117 0.000 1.173 470 G HN 0.370 nan 8.290 nan 0.000 0.511 471 S N -0.902 114.806 115.700 0.014 0.000 2.580 471 S HA 0.367 4.835 4.470 -0.004 0.000 0.261 471 S C 1.980 176.488 174.600 -0.153 0.000 1.366 471 S CA 0.656 58.733 58.200 -0.206 0.000 0.996 471 S CB 0.896 63.959 63.200 -0.228 0.000 0.902 471 S HN 1.232 nan 8.310 nan 0.000 0.566 472 T N -1.513 112.898 114.554 -0.239 0.000 3.034 472 T HA 0.040 4.388 4.350 -0.004 0.000 0.248 472 T C 0.639 175.279 174.700 -0.099 0.000 1.040 472 T CA 0.459 62.487 62.100 -0.120 0.000 1.107 472 T CB -0.374 68.435 68.868 -0.097 0.000 0.932 472 T HN 0.674 nan 8.240 nan 0.000 0.474 473 D N 2.962 123.283 120.400 -0.132 0.000 2.206 473 D HA 0.024 4.662 4.640 -0.004 0.000 0.272 473 D C 0.321 176.581 176.300 -0.067 0.000 1.196 473 D CA 0.092 54.040 54.000 -0.087 0.000 1.012 473 D CB -0.147 40.599 40.800 -0.090 0.000 1.139 473 D HN 0.395 nan 8.370 nan 0.000 0.522 474 D N -2.329 118.038 120.400 -0.055 0.000 2.722 474 D HA 0.074 4.712 4.640 -0.004 0.000 0.239 474 D C 0.793 177.064 176.300 -0.049 0.000 1.249 474 D CA -0.272 53.702 54.000 -0.043 0.000 0.830 474 D CB -0.192 40.589 40.800 -0.033 0.000 1.025 474 D HN 0.212 nan 8.370 nan 0.000 0.486 475 T N 0.876 115.394 114.554 -0.061 0.000 2.607 475 T HA -0.199 4.148 4.350 -0.004 0.000 0.267 475 T C 1.674 176.327 174.700 -0.079 0.000 1.049 475 T CA 1.147 63.208 62.100 -0.065 0.000 1.162 475 T CB -0.242 68.587 68.868 -0.065 0.000 0.863 475 T HN 0.185 nan 8.240 nan 0.000 0.424 476 L N 1.512 122.698 121.223 -0.063 0.000 2.043 476 L HA -0.113 4.225 4.340 -0.004 0.000 0.212 476 L C 2.480 179.305 176.870 -0.075 0.000 1.075 476 L CA 1.921 56.720 54.840 -0.068 0.000 0.752 476 L CB -0.686 41.378 42.059 0.008 0.000 0.891 476 L HN 0.162 nan 8.230 nan 0.000 0.432 477 R N -0.784 119.694 120.500 -0.037 0.000 2.096 477 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 477 R C 2.130 178.413 176.300 -0.027 0.000 1.127 477 R CA 1.620 57.708 56.100 -0.019 0.000 0.968 477 R CB -0.135 30.159 30.300 -0.011 0.000 0.861 477 R HN 0.387 nan 8.270 nan 0.000 0.440 478 I N 1.291 121.839 120.570 -0.037 0.000 2.142 478 I HA -0.273 3.895 4.170 -0.004 0.000 0.240 478 I C 2.371 178.469 176.117 -0.033 0.000 1.078 478 I CA 1.305 62.608 61.300 0.005 0.000 1.343 478 I CB -1.274 36.695 38.000 -0.052 0.000 1.046 478 I HN 0.278 nan 8.210 nan 0.000 0.405 479 L N 0.142 121.261 121.223 -0.174 0.000 2.043 479 L HA -0.273 4.064 4.340 -0.004 0.000 0.212 479 L C 2.749 179.437 176.870 -0.305 0.000 1.075 479 L CA 1.558 56.182 54.840 -0.360 0.000 0.752 479 L CB -0.621 40.894 42.059 -0.908 0.000 0.891 479 L HN 0.345 nan 8.230 nan 0.000 0.432 480 Q N -0.077 119.623 119.800 -0.167 0.000 2.020 480 Q HA -0.232 4.105 4.340 -0.004 0.000 0.198 480 Q C 2.064 178.090 176.000 0.043 0.000 0.974 480 Q CA 1.705 57.563 55.803 0.093 0.000 0.829 480 Q CB -0.175 28.636 28.738 0.123 0.000 0.894 480 Q HN 0.612 nan 8.270 nan 0.000 0.433 481 E N -0.377 119.810 120.200 -0.022 0.000 2.409 481 E HA -0.209 4.139 4.350 -0.004 0.000 0.198 481 E C 0.924 177.360 176.600 -0.274 0.000 1.024 481 E CA 1.263 57.597 56.400 -0.110 0.000 0.861 481 E CB 0.034 29.662 29.700 -0.120 0.000 0.788 481 E HN 0.480 nan 8.360 nan 0.000 0.521 482 H N -2.006 116.895 119.070 -0.282 0.000 2.695 482 H HA 0.181 4.735 4.556 -0.004 0.000 0.267 482 H C 0.143 175.080 175.328 -0.652 0.000 0.973 482 H CA 0.847 56.544 56.048 -0.585 0.000 1.223 482 H CB 0.586 29.731 29.762 -1.028 0.000 1.442 482 H HN 0.155 nan 8.280 nan 0.000 0.478 483 Y N -1.504 118.949 120.300 0.255 0.000 2.563 483 Y HA 0.448 4.996 4.550 -0.004 0.000 0.250 483 Y C 1.904 178.047 175.900 0.405 0.000 1.126 483 Y CA 0.118 58.417 58.100 0.332 0.000 1.231 483 Y CB 0.090 38.722 38.460 0.287 0.000 1.288 483 Y HN 0.153 nan 8.280 nan 0.000 0.537 484 A N 0.779 123.882 122.820 0.470 0.000 2.093 484 A HA -0.217 4.101 4.320 -0.004 0.000 0.222 484 A C 1.605 179.314 177.584 0.209 0.000 1.162 484 A CA 2.185 54.440 52.037 0.364 0.000 0.655 484 A CB -0.352 18.801 19.000 0.254 0.000 0.805 484 A HN 0.438 nan 8.150 nan 0.000 0.461 485 N N -1.625 117.197 118.700 0.203 0.000 2.170 485 N HA 0.032 4.770 4.740 -0.004 0.000 0.222 485 N C -0.378 175.222 175.510 0.151 0.000 1.218 485 N CA -0.177 52.951 53.050 0.129 0.000 0.889 485 N CB 0.126 38.653 38.487 0.066 0.000 1.083 485 N HN 0.517 nan 8.380 nan 0.000 0.520 486 H N 3.623 122.804 119.070 0.186 0.000 2.848 486 H HA 0.093 4.646 4.556 -0.004 0.000 0.317 486 H C -1.308 174.093 175.328 0.121 0.000 1.046 486 H CA -0.764 55.398 56.048 0.189 0.000 1.470 486 H CB 1.494 31.454 29.762 0.331 0.000 1.483 486 H HN 0.053 nan 8.280 nan 0.000 0.548 487 P HA -0.040 nan 4.420 nan 0.000 0.226 487 P C 0.452 177.890 177.300 0.229 0.000 1.153 487 P CA 0.896 64.089 63.100 0.155 0.000 0.777 487 P CB 0.465 32.194 31.700 0.048 0.000 0.794 488 R N -0.702 120.072 120.500 0.457 0.000 2.509 488 R HA 0.318 4.655 4.340 -0.004 0.000 0.300 488 R C -0.259 176.052 176.300 0.018 0.000 0.985 488 R CA -0.053 56.172 56.100 0.209 0.000 1.092 488 R CB 1.063 31.483 30.300 0.201 0.000 1.237 488 R HN 0.021 nan 8.270 nan 0.000 0.546 489 V N 0.884 120.819 119.914 0.035 0.000 2.709 489 V HA 0.488 4.605 4.120 -0.004 0.000 0.308 489 V C -0.456 175.688 176.094 0.083 0.000 1.062 489 V CA -0.971 61.278 62.300 -0.085 0.000 0.901 489 V CB 2.425 34.022 31.823 -0.376 0.000 1.003 489 V HN 0.149 nan 8.190 nan 0.000 0.425 490 R N 3.354 123.901 120.500 0.078 0.000 2.651 490 R HA 0.823 5.161 4.340 -0.004 0.000 0.278 490 R C -1.545 174.845 176.300 0.150 0.000 1.010 490 R CA -0.528 55.609 56.100 0.061 0.000 0.896 490 R CB 2.566 32.869 30.300 0.005 0.000 1.211 490 R HN 0.738 nan 8.270 nan 0.000 0.456 491 F N 0.096 120.075 119.950 0.049 0.000 2.662 491 F HA 0.763 5.287 4.527 -0.004 0.000 0.312 491 F C -1.395 174.437 175.800 0.055 0.000 1.113 491 F CA -1.264 56.766 58.000 0.051 0.000 0.951 491 F CB 1.580 40.621 39.000 0.068 0.000 1.344 491 F HN 0.425 nan 8.300 nan 0.000 0.462 492 I N 1.346 122.067 120.570 0.251 0.000 2.752 492 I HA 0.561 4.729 4.170 -0.004 0.000 0.295 492 I C -1.650 174.593 176.117 0.209 0.000 1.219 492 I CA -0.378 61.013 61.300 0.153 0.000 1.030 492 I CB 2.265 40.306 38.000 0.067 0.000 1.259 492 I HN 0.835 nan 8.210 nan 0.000 0.423 493 S N 6.065 121.875 115.700 0.184 0.000 2.473 493 S HA 0.590 5.058 4.470 -0.004 0.000 0.307 493 S C -0.683 173.982 174.600 0.109 0.000 1.094 493 S CA -0.513 57.780 58.200 0.155 0.000 1.070 493 S CB 1.253 64.551 63.200 0.164 0.000 1.019 493 S HN 0.703 nan 8.310 nan 0.000 0.480 494 Q N 3.040 122.900 119.800 0.099 0.000 3.105 494 Q HA 0.601 4.938 4.340 -0.004 0.000 0.280 494 Q C -1.123 174.927 176.000 0.084 0.000 1.042 494 Q CA -1.271 54.580 55.803 0.081 0.000 0.857 494 Q CB 0.674 29.456 28.738 0.073 0.000 1.468 494 Q HN 0.612 nan 8.270 nan 0.000 0.494 495 K N 0.288 120.732 120.400 0.074 0.000 2.123 495 K HA 0.354 4.672 4.320 -0.004 0.000 0.259 495 K C -0.591 176.061 176.600 0.086 0.000 0.960 495 K CA -0.827 55.508 56.287 0.079 0.000 0.872 495 K CB 0.936 33.474 32.500 0.063 0.000 1.079 495 K HN 0.498 nan 8.250 nan 0.000 0.440 496 N N 1.544 120.311 118.700 0.112 0.000 2.217 496 N HA -0.130 4.608 4.740 -0.004 0.000 0.268 496 N C -0.624 174.914 175.510 0.047 0.000 1.290 496 N CA 0.667 53.778 53.050 0.102 0.000 0.831 496 N CB 0.372 38.941 38.487 0.136 0.000 1.057 496 N HN 0.676 nan 8.380 nan 0.000 0.481 497 K N 1.600 122.015 120.400 0.024 0.000 2.586 497 K HA 0.267 4.585 4.320 -0.004 0.000 0.198 497 K C 0.000 176.597 176.600 -0.006 0.000 1.170 497 K CA 0.019 56.315 56.287 0.014 0.000 1.069 497 K CB 0.641 33.157 32.500 0.027 0.000 0.944 497 K HN 0.795 nan 8.250 nan 0.000 0.572 498 G N 1.556 110.331 108.800 -0.041 0.000 2.663 498 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.686 498 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.686 498 G C 0.217 175.096 174.900 -0.036 0.000 1.288 498 G CA -0.338 44.728 45.100 -0.057 0.000 0.836 498 G HN 0.068 nan 8.290 nan 0.000 0.584 499 I N 1.090 121.643 120.570 -0.028 0.000 2.226 499 I HA 0.103 4.271 4.170 -0.004 0.000 0.245 499 I C 2.540 178.646 176.117 -0.018 0.000 1.100 499 I CA 3.140 64.439 61.300 -0.002 0.000 1.374 499 I CB -0.773 37.250 38.000 0.038 0.000 1.057 499 I HN 1.157 nan 8.210 nan 0.000 0.413 500 G N -0.615 108.193 108.800 0.015 0.000 2.440 500 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.218 500 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.218 500 G C 1.730 176.638 174.900 0.013 0.000 1.154 500 G CA 1.092 46.216 45.100 0.041 0.000 0.767 500 G HN 0.521 nan 8.290 nan 0.000 0.552 501 S N 0.968 116.679 115.700 0.017 0.000 2.348 501 S HA 0.019 4.486 4.470 -0.004 0.000 0.221 501 S C 2.765 177.367 174.600 0.004 0.000 1.033 501 S CA 1.787 60.003 58.200 0.027 0.000 1.010 501 S CB -0.625 62.592 63.200 0.028 0.000 0.891 501 S HN 0.619 nan 8.310 nan 0.000 0.442 502 A N 0.686 123.503 122.820 -0.005 0.000 1.978 502 A HA -0.049 4.269 4.320 -0.004 0.000 0.220 502 A C 2.419 179.966 177.584 -0.061 0.000 1.170 502 A CA 2.162 54.201 52.037 0.004 0.000 0.636 502 A CB -1.121 17.903 19.000 0.039 0.000 0.810 502 A HN 0.591 nan 8.150 nan 0.000 0.448 503 S N 0.399 115.966 115.700 -0.221 0.000 2.355 503 S HA -0.153 4.315 4.470 -0.004 0.000 0.222 503 S C 1.954 176.286 174.600 -0.445 0.000 1.031 503 S CA 1.231 59.080 58.200 -0.585 0.000 0.993 503 S CB -0.448 61.781 63.200 -1.618 0.000 0.859 503 S HN 0.695 nan 8.310 nan 0.000 0.453 504 N N 1.490 120.128 118.700 -0.105 0.000 2.013 504 N HA -0.101 4.637 4.740 -0.004 0.000 0.195 504 N C 1.891 177.431 175.510 0.051 0.000 1.051 504 N CA 1.762 54.940 53.050 0.213 0.000 0.851 504 N CB -1.279 37.381 38.487 0.289 0.000 1.044 504 N HN 0.304 nan 8.380 nan 0.000 0.422 505 T N 1.408 115.983 114.554 0.036 0.000 2.721 505 T HA -0.178 4.169 4.350 -0.004 0.000 0.268 505 T C 1.889 176.591 174.700 0.003 0.000 1.038 505 T CA 1.710 63.829 62.100 0.031 0.000 1.145 505 T CB -0.388 68.506 68.868 0.043 0.000 0.858 505 T HN 0.431 nan 8.240 nan 0.000 0.459 506 A N 0.472 123.280 122.820 -0.020 0.000 1.929 506 A HA 0.031 4.348 4.320 -0.004 0.000 0.216 506 A C 2.575 180.107 177.584 -0.088 0.000 1.176 506 A CA 1.100 53.142 52.037 0.008 0.000 0.628 506 A CB -0.703 18.373 19.000 0.127 0.000 0.816 506 A HN 0.377 nan 8.150 nan 0.000 0.444 507 V N 0.550 120.300 119.914 -0.272 0.000 2.358 507 V HA -0.208 3.910 4.120 -0.004 0.000 0.246 507 V C 2.580 178.486 176.094 -0.313 0.000 1.047 507 V CA 1.797 63.818 62.300 -0.465 0.000 1.035 507 V CB -0.809 30.424 31.823 -0.983 0.000 0.658 507 V HN 0.474 nan 8.190 nan 0.000 0.452 508 R N -0.229 120.172 120.500 -0.165 0.000 2.159 508 R HA -0.093 4.245 4.340 -0.004 0.000 0.237 508 R C 2.192 178.474 176.300 -0.030 0.000 1.131 508 R CA 1.177 57.254 56.100 -0.038 0.000 0.982 508 R CB -0.675 29.651 30.300 0.043 0.000 0.868 508 R HN 0.434 nan 8.270 nan 0.000 0.453 509 L N 0.641 121.843 121.223 -0.035 0.000 2.156 509 L HA -0.034 4.304 4.340 -0.004 0.000 0.208 509 L C 0.669 177.528 176.870 -0.017 0.000 1.095 509 L CA 0.276 55.111 54.840 -0.010 0.000 0.770 509 L CB -0.001 42.064 42.059 0.010 0.000 0.914 509 L HN 0.164 nan 8.230 nan 0.000 0.439 510 C N 0.190 119.460 119.300 -0.049 0.000 2.665 510 C HA -0.026 4.432 4.460 -0.004 0.000 0.416 510 C C 1.839 176.811 174.990 -0.030 0.000 1.305 510 C CA -0.008 58.983 59.018 -0.046 0.000 1.903 510 C CB -0.055 27.626 27.740 -0.099 0.000 2.704 510 C HN 0.445 nan 8.230 nan 0.000 0.629 511 R N 0.886 121.385 120.500 -0.001 0.000 2.487 511 R HA 0.189 4.527 4.340 -0.004 0.000 0.272 511 R C 1.011 177.342 176.300 0.052 0.000 0.928 511 R CA 0.047 56.164 56.100 0.027 0.000 1.077 511 R CB 0.361 30.686 30.300 0.042 0.000 1.265 511 R HN 0.842 nan 8.270 nan 0.000 0.537 512 G N -0.266 108.554 108.800 0.033 0.000 2.563 512 G HA2 0.108 4.065 3.960 -0.004 0.000 0.283 512 G HA3 0.108 4.065 3.960 -0.004 0.000 0.283 512 G C -0.257 174.678 174.900 0.059 0.000 1.309 512 G CA -0.412 44.730 45.100 0.069 0.000 1.022 512 G HN 0.068 nan 8.290 nan 0.000 0.501 513 F N -1.084 118.822 119.950 -0.074 0.000 2.298 513 F HA 0.385 4.910 4.527 -0.004 0.000 0.282 513 F C 0.344 175.929 175.800 -0.358 0.000 1.045 513 F CA -0.087 57.784 58.000 -0.216 0.000 1.280 513 F CB 0.107 38.946 39.000 -0.268 0.000 1.114 513 F HN 0.234 nan 8.300 nan 0.000 0.546 514 Y N 2.597 122.826 120.300 -0.117 0.000 2.452 514 Y HA 0.303 4.850 4.550 -0.004 0.000 0.348 514 Y C 0.166 175.876 175.900 -0.316 0.000 0.985 514 Y CA -0.795 57.088 58.100 -0.360 0.000 1.214 514 Y CB 0.323 38.619 38.460 -0.272 0.000 1.136 514 Y HN -0.009 nan 8.280 nan 0.000 0.523 515 I N 3.172 123.516 120.570 -0.377 0.000 2.378 515 I HA 0.792 4.960 4.170 -0.004 0.000 0.291 515 I C 0.075 175.879 176.117 -0.522 0.000 0.992 515 I CA -0.347 60.682 61.300 -0.450 0.000 1.154 515 I CB 1.104 38.727 38.000 -0.628 0.000 1.315 515 I HN 0.658 nan 8.210 nan 0.000 0.448 516 G N 5.585 114.303 108.800 -0.137 0.000 2.441 516 G HA2 0.371 4.329 3.960 -0.004 0.000 0.334 516 G HA3 0.371 4.329 3.960 -0.004 0.000 0.334 516 G C -1.453 173.552 174.900 0.175 0.000 1.161 516 G CA -0.566 44.538 45.100 0.006 0.000 0.935 516 G HN 0.728 nan 8.290 nan 0.000 0.488 517 Q N 0.155 120.110 119.800 0.260 0.000 2.245 517 Q HA 0.650 4.988 4.340 -0.004 0.000 0.256 517 Q C -1.369 174.747 176.000 0.194 0.000 0.942 517 Q CA -0.706 55.125 55.803 0.046 0.000 0.896 517 Q CB 1.508 30.462 28.738 0.360 0.000 1.272 517 Q HN 0.448 nan 8.270 nan 0.000 0.442 518 L N 4.261 125.435 121.223 -0.082 0.000 2.620 518 L HA 0.351 4.689 4.340 -0.004 0.000 0.261 518 L C -1.504 175.366 176.870 0.000 0.000 0.978 518 L CA -0.676 54.223 54.840 0.098 0.000 0.897 518 L CB 1.683 43.758 42.059 0.025 0.000 1.207 518 L HN 0.778 nan 8.230 nan 0.000 0.425 519 D N 2.067 122.533 120.400 0.109 0.000 2.382 519 D HA 0.045 4.683 4.640 -0.004 0.000 0.245 519 D C 1.331 177.652 176.300 0.035 0.000 1.120 519 D CA 0.287 54.332 54.000 0.076 0.000 0.890 519 D CB 1.922 42.803 40.800 0.136 0.000 1.201 519 D HN 0.656 nan 8.370 nan 0.000 0.433 520 S N 1.111 116.836 115.700 0.040 0.000 2.440 520 S HA -0.233 4.235 4.470 -0.004 0.000 0.238 520 S C 0.861 175.484 174.600 0.037 0.000 1.010 520 S CA 1.130 59.354 58.200 0.039 0.000 0.972 520 S CB -0.128 63.107 63.200 0.058 0.000 0.774 520 S HN 0.533 nan 8.310 nan 0.000 0.501 521 D N 0.184 120.575 120.400 -0.015 0.000 2.369 521 D HA 0.214 4.851 4.640 -0.004 0.000 0.211 521 D C 0.050 176.308 176.300 -0.070 0.000 1.077 521 D CA -0.232 53.677 54.000 -0.151 0.000 0.842 521 D CB -0.169 40.424 40.800 -0.345 0.000 0.947 521 D HN 0.294 nan 8.370 nan 0.000 0.509 522 D N 0.050 120.430 120.400 -0.034 0.000 2.595 522 D HA 0.580 5.218 4.640 -0.004 0.000 0.268 522 D C -0.075 176.184 176.300 -0.069 0.000 1.181 522 D CA -0.518 53.402 54.000 -0.132 0.000 1.085 522 D CB 1.116 41.731 40.800 -0.308 0.000 1.186 522 D HN 0.163 nan 8.370 nan 0.000 0.621 523 F N -1.589 118.065 119.950 -0.494 0.000 2.708 523 F HA 0.442 4.967 4.527 -0.004 0.000 0.309 523 F C -2.123 173.365 175.800 -0.521 0.000 1.120 523 F CA -1.161 56.595 58.000 -0.406 0.000 0.978 523 F CB 0.315 39.192 39.000 -0.204 0.000 1.283 523 F HN 0.093 nan 8.300 nan 0.000 0.439 524 L N 2.457 123.533 121.223 -0.246 0.000 2.416 524 L HA 0.531 4.869 4.340 -0.004 0.000 0.262 524 L C 0.246 177.073 176.870 -0.072 0.000 1.093 524 L CA -1.071 53.589 54.840 -0.300 0.000 0.801 524 L CB 0.804 42.663 42.059 -0.333 0.000 1.191 524 L HN 0.576 nan 8.230 nan 0.000 0.459 525 E N 1.988 122.125 120.200 -0.104 0.000 2.319 525 E HA 0.148 4.496 4.350 -0.004 0.000 0.268 525 E C -1.755 174.829 176.600 -0.026 0.000 1.050 525 E CA -1.756 54.631 56.400 -0.022 0.000 0.878 525 E CB 1.026 30.712 29.700 -0.023 0.000 1.066 525 E HN 0.333 nan 8.360 nan 0.000 0.406 526 P HA -0.126 nan 4.420 nan 0.000 0.236 526 P C 0.204 177.496 177.300 -0.013 0.000 1.172 526 P CA 1.126 64.212 63.100 -0.023 0.000 0.759 526 P CB 0.316 31.985 31.700 -0.052 0.000 0.843 527 D N -2.338 118.060 120.400 -0.003 0.000 2.556 527 D HA 0.159 4.797 4.640 -0.004 0.000 0.237 527 D C 1.276 177.602 176.300 0.043 0.000 1.296 527 D CA -0.207 53.805 54.000 0.019 0.000 0.807 527 D CB -0.229 40.578 40.800 0.012 0.000 1.084 527 D HN -0.058 nan 8.370 nan 0.000 0.510 528 A N 1.265 124.099 122.820 0.025 0.000 1.834 528 A HA -0.119 4.198 4.320 -0.004 0.000 0.216 528 A C 2.298 180.015 177.584 0.222 0.000 1.203 528 A CA 2.265 54.343 52.037 0.070 0.000 0.621 528 A CB -1.052 17.839 19.000 -0.181 0.000 0.841 528 A HN 0.083 nan 8.150 nan 0.000 0.446 529 V N 0.450 120.497 119.914 0.221 0.000 2.233 529 V HA -0.399 3.719 4.120 -0.004 0.000 0.252 529 V C 2.612 178.825 176.094 0.198 0.000 1.063 529 V CA 2.830 65.310 62.300 0.301 0.000 1.032 529 V CB -1.034 30.915 31.823 0.210 0.000 0.645 529 V HN 0.825 nan 8.190 nan 0.000 0.446 530 E N -0.035 120.244 120.200 0.132 0.000 2.033 530 E HA -0.260 4.087 4.350 -0.004 0.000 0.199 530 E C 2.244 178.892 176.600 0.080 0.000 1.011 530 E CA 2.085 58.541 56.400 0.094 0.000 0.815 530 E CB -0.277 29.466 29.700 0.072 0.000 0.755 530 E HN 0.561 nan 8.360 nan 0.000 0.451 531 L N 0.469 121.736 121.223 0.074 0.000 1.997 531 L HA -0.345 3.993 4.340 -0.004 0.000 0.216 531 L C 2.924 179.809 176.870 0.024 0.000 1.074 531 L CA 1.744 56.609 54.840 0.042 0.000 0.763 531 L CB -0.690 41.395 42.059 0.042 0.000 0.890 531 L HN 0.468 nan 8.230 nan 0.000 0.434 532 C N -0.773 118.567 119.300 0.067 0.000 2.413 532 C HA -0.186 4.272 4.460 -0.004 0.000 0.276 532 C C 2.698 177.705 174.990 0.028 0.000 1.236 532 C CA 0.331 59.350 59.018 0.001 0.000 1.735 532 C CB -0.851 26.935 27.740 0.077 0.000 2.031 532 C HN 0.407 nan 8.230 nan 0.000 0.474 533 L N 1.131 122.426 121.223 0.119 0.000 2.012 533 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 533 L C 2.119 179.025 176.870 0.061 0.000 1.073 533 L CA 1.941 56.846 54.840 0.108 0.000 0.748 533 L CB -1.072 41.019 42.059 0.053 0.000 0.891 533 L HN 0.332 nan 8.230 nan 0.000 0.431 534 D N -0.642 119.775 120.400 0.029 0.000 2.228 534 D HA -0.179 4.458 4.640 -0.004 0.000 0.203 534 D C 2.028 178.325 176.300 -0.005 0.000 0.988 534 D CA 0.915 54.924 54.000 0.015 0.000 0.864 534 D CB 0.071 40.874 40.800 0.004 0.000 0.928 534 D HN 0.407 nan 8.370 nan 0.000 0.469 535 E N -0.175 119.987 120.200 -0.064 0.000 2.112 535 E HA -0.057 4.291 4.350 -0.004 0.000 0.190 535 E C 2.230 178.779 176.600 -0.084 0.000 0.979 535 E CA 0.182 56.507 56.400 -0.124 0.000 0.814 535 E CB -0.553 28.995 29.700 -0.254 0.000 0.762 535 E HN 0.399 nan 8.360 nan 0.000 0.460 536 F N 1.423 121.327 119.950 -0.077 0.000 2.095 536 F HA -0.211 4.314 4.527 -0.004 0.000 0.298 536 F C 2.628 178.458 175.800 0.049 0.000 1.104 536 F CA 1.067 59.041 58.000 -0.044 0.000 1.232 536 F CB -0.074 38.721 39.000 -0.340 0.000 0.987 536 F HN -0.051 nan 8.300 nan 0.000 0.475 537 R N 0.882 121.507 120.500 0.208 0.000 2.094 537 R HA -0.162 4.175 4.340 -0.004 0.000 0.239 537 R C 1.940 178.320 176.300 0.133 0.000 1.137 537 R CA 1.522 57.718 56.100 0.161 0.000 0.943 537 R CB -0.696 29.661 30.300 0.096 0.000 0.850 537 R HN 0.164 nan 8.270 nan 0.000 0.433 538 K N -0.484 119.969 120.400 0.088 0.000 2.218 538 K HA -0.139 4.179 4.320 -0.004 0.000 0.205 538 K C -0.068 176.581 176.600 0.080 0.000 1.046 538 K CA 1.317 57.642 56.287 0.064 0.000 0.933 538 K CB -0.067 32.450 32.500 0.029 0.000 0.728 538 K HN 0.123 nan 8.250 nan 0.000 0.454 539 D N -0.474 119.994 120.400 0.114 0.000 2.336 539 D HA 0.109 4.746 4.640 -0.004 0.000 0.248 539 D C 0.437 176.873 176.300 0.228 0.000 1.326 539 D CA -0.220 53.860 54.000 0.133 0.000 0.973 539 D CB 0.736 41.592 40.800 0.093 0.000 1.255 539 D HN -0.138 nan 8.370 nan 0.000 0.558 540 L N 1.543 122.908 121.223 0.237 0.000 2.450 540 L HA -0.052 4.286 4.340 -0.004 0.000 0.224 540 L C 1.786 178.871 176.870 0.358 0.000 1.149 540 L CA 0.576 55.622 54.840 0.343 0.000 0.816 540 L CB -0.144 42.062 42.059 0.245 0.000 0.932 540 L HN 0.243 nan 8.230 nan 0.000 0.449 541 S N -0.522 115.328 115.700 0.250 0.000 2.496 541 S HA 0.072 4.540 4.470 -0.004 0.000 0.224 541 S C 0.804 175.538 174.600 0.224 0.000 0.996 541 S CA -0.134 58.190 58.200 0.207 0.000 0.927 541 S CB -0.025 63.249 63.200 0.123 0.000 0.774 541 S HN 0.052 nan 8.310 nan 0.000 0.524 542 L N 1.474 122.855 121.223 0.264 0.000 2.543 542 L HA 0.046 4.383 4.340 -0.004 0.000 0.285 542 L C 1.260 178.335 176.870 0.343 0.000 1.236 542 L CA 0.249 55.242 54.840 0.255 0.000 0.871 542 L CB -0.136 42.026 42.059 0.173 0.000 1.121 542 L HN 0.147 nan 8.230 nan 0.000 0.501 543 A N 1.993 124.966 122.820 0.256 0.000 2.167 543 A HA 0.268 4.586 4.320 -0.004 0.000 0.208 543 A C 0.579 178.258 177.584 0.157 0.000 1.198 543 A CA 0.620 52.792 52.037 0.226 0.000 0.863 543 A CB 0.231 19.363 19.000 0.220 0.000 0.904 543 A HN 0.686 nan 8.150 nan 0.000 0.484 544 C N -0.356 118.886 119.300 -0.097 0.000 3.181 544 C HA 0.578 5.036 4.460 -0.004 0.000 0.362 544 C C -1.593 173.132 174.990 -0.440 0.000 1.125 544 C CA -0.191 58.657 59.018 -0.282 0.000 1.265 544 C CB 0.879 28.080 27.740 -0.899 0.000 1.632 544 C HN 1.027 nan 8.230 nan 0.000 0.525 545 V N 3.846 123.522 119.914 -0.398 0.000 2.656 545 V HA 0.960 5.077 4.120 -0.004 0.000 0.307 545 V C -1.149 174.836 176.094 -0.182 0.000 1.051 545 V CA -0.455 61.577 62.300 -0.447 0.000 0.893 545 V CB 1.372 32.738 31.823 -0.761 0.000 0.999 545 V HN 1.483 nan 8.190 nan 0.000 0.426 546 Y N 1.313 121.516 120.300 -0.162 0.000 2.504 546 Y HA 0.907 5.455 4.550 -0.004 0.000 0.344 546 Y C -0.050 175.938 175.900 0.147 0.000 1.023 546 Y CA -0.146 57.907 58.100 -0.079 0.000 1.020 546 Y CB 1.367 39.719 38.460 -0.179 0.000 1.282 546 Y HN 0.992 nan 8.280 nan 0.000 0.454 547 T N -0.837 113.877 114.554 0.266 0.000 2.855 547 T HA 0.685 5.033 4.350 -0.004 0.000 0.275 547 T C -0.251 174.743 174.700 0.490 0.000 1.022 547 T CA -0.279 61.991 62.100 0.284 0.000 0.977 547 T CB 1.547 70.538 68.868 0.204 0.000 1.559 547 T HN 0.896 nan 8.240 nan 0.000 0.600 548 T N -0.195 114.588 114.554 0.382 0.000 2.927 548 T HA 0.674 5.022 4.350 -0.004 0.000 0.286 548 T C -0.759 174.064 174.700 0.205 0.000 1.040 548 T CA -0.672 61.627 62.100 0.332 0.000 1.010 548 T CB 1.059 70.104 68.868 0.295 0.000 1.177 548 T HN 1.039 nan 8.240 nan 0.000 0.546 549 N N -0.057 118.726 118.700 0.138 0.000 3.439 549 N HA 0.657 5.395 4.740 -0.004 0.000 0.343 549 N C -1.276 174.278 175.510 0.074 0.000 1.597 549 N CA -1.089 52.039 53.050 0.131 0.000 0.733 549 N CB 1.001 39.595 38.487 0.179 0.000 1.973 549 N HN 0.824 nan 8.380 nan 0.000 0.646 550 R N -0.847 119.687 120.500 0.057 0.000 2.771 550 R HA 0.508 4.846 4.340 -0.004 0.000 0.274 550 R C -1.525 174.784 176.300 0.015 0.000 0.987 550 R CA -0.891 55.224 56.100 0.026 0.000 0.908 550 R CB 1.085 31.388 30.300 0.006 0.000 1.213 550 R HN 0.558 nan 8.270 nan 0.000 0.468 551 N N 2.612 121.321 118.700 0.016 0.000 2.456 551 N HA 0.334 5.072 4.740 -0.004 0.000 0.288 551 N C -0.604 174.913 175.510 0.012 0.000 1.059 551 N CA -0.371 52.686 53.050 0.012 0.000 0.946 551 N CB 1.328 39.824 38.487 0.015 0.000 1.150 551 N HN 0.392 nan 8.380 nan 0.000 0.479 552 I N 0.624 121.202 120.570 0.013 0.000 2.740 552 I HA 0.258 4.426 4.170 -0.004 0.000 0.303 552 I C 0.754 176.910 176.117 0.064 0.000 1.044 552 I CA -0.586 60.742 61.300 0.046 0.000 1.064 552 I CB 1.822 39.862 38.000 0.067 0.000 1.249 552 I HN 0.384 nan 8.210 nan 0.000 0.433 553 D N 2.688 123.139 120.400 0.085 0.000 2.398 553 D HA 0.189 4.826 4.640 -0.004 0.000 0.264 553 D C 0.575 176.960 176.300 0.142 0.000 1.263 553 D CA -0.220 53.836 54.000 0.094 0.000 1.037 553 D CB 0.934 41.784 40.800 0.083 0.000 1.101 553 D HN 0.341 nan 8.370 nan 0.000 0.551 554 R N -0.078 120.518 120.500 0.160 0.000 2.541 554 R HA 0.038 4.376 4.340 -0.004 0.000 0.245 554 R C 0.082 176.529 176.300 0.246 0.000 1.154 554 R CA 0.255 56.508 56.100 0.255 0.000 1.179 554 R CB -0.043 30.402 30.300 0.241 0.000 1.189 554 R HN 0.425 nan 8.270 nan 0.000 0.526 555 E N -2.065 118.242 120.200 0.179 0.000 3.042 555 E HA 0.105 4.453 4.350 -0.004 0.000 0.144 555 E C 0.307 176.968 176.600 0.102 0.000 0.893 555 E CA 0.077 56.544 56.400 0.112 0.000 1.422 555 E CB 0.438 30.171 29.700 0.056 0.000 0.997 555 E HN 0.123 nan 8.360 nan 0.000 0.420 556 G N 1.407 110.301 108.800 0.156 0.000 2.132 556 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.228 556 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.228 556 G C -0.564 174.405 174.900 0.116 0.000 1.000 556 G CA 0.030 45.229 45.100 0.164 0.000 0.693 556 G HN 0.361 nan 8.290 nan 0.000 0.515 557 N N 0.789 119.546 118.700 0.095 0.000 2.414 557 N HA 0.391 5.129 4.740 -0.004 0.000 0.256 557 N C 0.385 175.931 175.510 0.060 0.000 1.029 557 N CA -0.844 52.247 53.050 0.068 0.000 0.948 557 N CB 1.112 39.633 38.487 0.057 0.000 1.102 557 N HN 0.178 nan 8.380 nan 0.000 0.496 558 L N 4.843 126.097 121.223 0.051 0.000 2.660 558 L HA -0.017 4.321 4.340 -0.004 0.000 0.272 558 L C 0.446 177.335 176.870 0.032 0.000 1.194 558 L CA 1.006 55.869 54.840 0.040 0.000 0.945 558 L CB -0.040 42.040 42.059 0.034 0.000 1.212 558 L HN 0.759 nan 8.230 nan 0.000 0.490 559 I N 3.375 123.962 120.570 0.029 0.000 2.947 559 I HA 0.017 4.185 4.170 -0.004 0.000 0.263 559 I C 0.537 176.666 176.117 0.019 0.000 1.130 559 I CA 0.667 61.981 61.300 0.024 0.000 1.448 559 I CB 0.342 38.355 38.000 0.022 0.000 1.222 559 I HN 0.825 nan 8.210 nan 0.000 0.453 560 S N -0.349 115.362 115.700 0.019 0.000 2.622 560 S HA 0.247 4.715 4.470 -0.004 0.000 0.275 560 S C -1.242 173.372 174.600 0.023 0.000 1.112 560 S CA -1.038 57.174 58.200 0.019 0.000 0.837 560 S CB 0.909 64.119 63.200 0.016 0.000 1.082 560 S HN 0.001 nan 8.310 nan 0.000 0.456 561 N N 1.820 120.536 118.700 0.026 0.000 2.399 561 N HA 0.356 5.094 4.740 -0.004 0.000 0.259 561 N C 0.861 176.394 175.510 0.038 0.000 1.160 561 N CA 0.620 53.689 53.050 0.031 0.000 0.946 561 N CB 0.567 39.074 38.487 0.032 0.000 1.156 561 N HN 0.956 nan 8.380 nan 0.000 0.489 562 G N 1.559 110.381 108.800 0.037 0.000 2.818 562 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.235 562 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.235 562 G C -0.073 174.853 174.900 0.044 0.000 1.244 562 G CA -0.105 45.020 45.100 0.042 0.000 0.853 562 G HN 0.502 nan 8.290 nan 0.000 0.596 563 Y N 0.785 121.002 120.300 -0.137 0.000 2.811 563 Y HA 0.107 4.654 4.550 -0.004 0.000 0.334 563 Y C 0.323 175.918 175.900 -0.507 0.000 1.247 563 Y CA -0.212 57.766 58.100 -0.204 0.000 1.526 563 Y CB 0.323 38.700 38.460 -0.139 0.000 1.284 563 Y HN 0.602 nan 8.280 nan 0.000 0.586 564 N N 6.888 125.457 118.700 -0.219 0.000 2.549 564 N HA 0.114 4.851 4.740 -0.004 0.000 0.290 564 N C -2.128 173.439 175.510 0.094 0.000 1.122 564 N CA -0.634 52.281 53.050 -0.226 0.000 0.885 564 N CB 0.462 38.975 38.487 0.043 0.000 1.455 564 N HN 0.699 nan 8.380 nan 0.000 0.521 565 W N 7.575 128.916 121.300 0.068 0.000 2.288 565 W HA 0.344 5.002 4.660 -0.004 0.000 0.325 565 W C -1.985 174.631 176.519 0.163 0.000 1.019 565 W CA -1.983 55.403 57.345 0.068 0.000 1.403 565 W CB 1.082 30.525 29.460 -0.028 0.000 1.226 565 W HN 0.586 nan 8.180 nan 0.000 0.391 566 P HA -0.288 nan 4.420 nan 0.000 0.224 566 P C 0.339 177.750 177.300 0.186 0.000 1.153 566 P CA 2.062 65.173 63.100 0.020 0.000 0.947 566 P CB 0.239 31.817 31.700 -0.203 0.000 0.790 567 I N -3.917 116.713 120.570 0.101 0.000 2.646 567 I HA 0.229 4.397 4.170 -0.004 0.000 0.299 567 I C -0.152 176.218 176.117 0.422 0.000 1.036 567 I CA -1.684 59.756 61.300 0.234 0.000 1.074 567 I CB 1.155 39.222 38.000 0.112 0.000 1.258 567 I HN -0.112 nan 8.210 nan 0.000 0.430 568 Y N 4.481 124.931 120.300 0.249 0.000 2.335 568 Y HA 0.564 5.111 4.550 -0.004 0.000 0.323 568 Y C 0.055 176.028 175.900 0.122 0.000 1.224 568 Y CA -0.360 57.880 58.100 0.234 0.000 1.241 568 Y CB 1.279 39.891 38.460 0.254 0.000 1.235 568 Y HN 0.605 nan 8.280 nan 0.000 0.492 569 S N 4.960 119.975 115.700 -1.142 0.000 2.548 569 S HA 0.396 4.863 4.470 -0.004 0.000 0.278 569 S C -0.184 173.717 174.600 -1.164 0.000 1.150 569 S CA -1.050 56.567 58.200 -0.972 0.000 0.907 569 S CB 1.676 64.624 63.200 -0.420 0.000 1.108 569 S HN 0.896 nan 8.310 nan 0.000 0.459 570 R N 1.030 121.013 120.500 -0.861 0.000 2.096 570 R HA -0.087 4.250 4.340 -0.004 0.000 0.235 570 R C 1.316 177.364 176.300 -0.420 0.000 1.127 570 R CA 1.963 57.752 56.100 -0.518 0.000 0.968 570 R CB -0.308 29.811 30.300 -0.300 0.000 0.861 570 R HN 0.696 nan 8.270 nan 0.000 0.440 571 E N 0.623 120.454 120.200 -0.614 0.000 2.077 571 E HA -0.186 4.162 4.350 -0.004 0.000 0.193 571 E C 1.758 178.179 176.600 -0.300 0.000 0.989 571 E CA 1.164 57.006 56.400 -0.930 0.000 0.800 571 E CB -0.046 28.657 29.700 -1.661 0.000 0.746 571 E HN -0.004 nan 8.360 nan 0.000 0.452 572 K N 0.538 120.747 120.400 -0.319 0.000 2.057 572 K HA -0.098 4.220 4.320 -0.004 0.000 0.207 572 K C 1.870 178.347 176.600 -0.204 0.000 1.049 572 K CA 0.763 56.899 56.287 -0.252 0.000 0.931 572 K CB -0.539 31.725 32.500 -0.394 0.000 0.714 572 K HN 0.148 nan 8.250 nan 0.000 0.440 573 L N 1.060 122.162 121.223 -0.202 0.000 2.083 573 L HA -0.110 4.228 4.340 -0.004 0.000 0.209 573 L C 1.793 178.681 176.870 0.030 0.000 1.083 573 L CA 2.579 57.379 54.840 -0.066 0.000 0.752 573 L CB -1.254 40.788 42.059 -0.028 0.000 0.899 573 L HN 0.497 nan 8.230 nan 0.000 0.433 574 T N -4.719 109.845 114.554 0.017 0.000 3.113 574 T HA -0.013 4.334 4.350 -0.004 0.000 0.263 574 T C 1.671 176.353 174.700 -0.030 0.000 1.143 574 T CA 1.170 63.279 62.100 0.015 0.000 1.090 574 T CB -0.320 68.684 68.868 0.226 0.000 0.922 574 T HN 0.331 nan 8.240 nan 0.000 0.521 575 S N 0.603 116.339 115.700 0.060 0.000 2.527 575 S HA 0.674 5.142 4.470 -0.004 0.000 0.227 575 S C 0.710 175.299 174.600 -0.018 0.000 1.059 575 S CA 0.002 58.154 58.200 -0.080 0.000 0.919 575 S CB 0.435 63.672 63.200 0.062 0.000 0.805 575 S HN 0.824 nan 8.310 nan 0.000 0.500 576 A N 1.023 123.857 122.820 0.024 0.000 2.517 576 A HA 0.688 5.006 4.320 -0.004 0.000 0.297 576 A C -0.585 176.948 177.584 -0.084 0.000 1.050 576 A CA -0.703 51.362 52.037 0.046 0.000 0.694 576 A CB 0.723 19.733 19.000 0.016 0.000 1.277 576 A HN 0.150 nan 8.150 nan 0.000 0.400 577 M N 3.816 123.243 119.600 -0.288 0.000 3.452 577 M HA 0.120 4.597 4.480 -0.004 0.000 0.210 577 M C 0.394 176.572 176.300 -0.202 0.000 1.646 577 M CA 0.003 55.003 55.300 -0.500 0.000 1.720 577 M CB -1.255 30.986 32.600 -0.598 0.000 1.239 577 M HN 0.593 nan 8.290 nan 0.000 0.530 578 I N -1.229 119.177 120.570 -0.273 0.000 3.812 578 I HA 0.217 4.385 4.170 -0.004 0.000 0.320 578 I C 0.383 175.851 176.117 -1.083 0.000 1.276 578 I CA -0.358 60.633 61.300 -0.516 0.000 1.164 578 I CB -0.464 37.285 38.000 -0.418 0.000 1.009 578 I HN 0.505 nan 8.210 nan 0.000 0.431 579 C N 4.650 123.425 119.300 -0.875 0.000 2.183 579 C HA 0.351 4.809 4.460 -0.004 0.000 0.409 579 C C 0.785 175.165 174.990 -1.017 0.000 1.022 579 C CA -0.487 57.748 59.018 -1.305 0.000 1.367 579 C CB -1.698 25.544 27.740 -0.831 0.000 1.650 579 C HN 0.435 nan 8.230 nan 0.000 0.499 580 H N 2.558 121.266 119.070 -0.604 0.000 2.597 580 H HA 0.232 4.786 4.556 -0.004 0.000 0.370 580 H C 0.420 175.558 175.328 -0.316 0.000 1.281 580 H CA 0.004 55.851 56.048 -0.335 0.000 1.422 580 H CB 0.293 29.989 29.762 -0.111 0.000 1.524 580 H HN 0.576 nan 8.280 nan 0.000 0.607 581 H N 0.696 119.675 119.070 -0.151 0.000 2.886 581 H HA -0.018 4.536 4.556 -0.004 0.000 0.329 581 H C -0.373 174.899 175.328 -0.093 0.000 1.044 581 H CA 0.340 56.167 56.048 -0.369 0.000 1.456 581 H CB 0.169 29.277 29.762 -1.089 0.000 1.464 581 H HN 0.334 nan 8.280 nan 0.000 0.573 582 F N 3.796 123.781 119.950 0.059 0.000 2.458 582 F HA 0.380 4.905 4.527 -0.004 0.000 0.336 582 F C -0.511 175.360 175.800 0.119 0.000 1.114 582 F CA -1.161 56.898 58.000 0.100 0.000 0.987 582 F CB 0.802 39.983 39.000 0.302 0.000 1.130 582 F HN 0.347 nan 8.300 nan 0.000 0.458 583 R N 6.637 127.083 120.500 -0.090 0.000 2.312 583 R HA 0.654 4.992 4.340 -0.004 0.000 0.311 583 R C -0.758 175.506 176.300 -0.060 0.000 1.004 583 R CA -0.506 55.542 56.100 -0.087 0.000 0.902 583 R CB 1.462 31.692 30.300 -0.118 0.000 1.073 583 R HN 0.705 nan 8.270 nan 0.000 0.457 584 M N 3.451 123.055 119.600 0.007 0.000 2.591 584 M HA 0.602 5.080 4.480 -0.004 0.000 0.306 584 M C -1.214 175.319 176.300 0.389 0.000 1.190 584 M CA -0.849 54.496 55.300 0.075 0.000 0.889 584 M CB 1.894 34.554 32.600 0.099 0.000 1.728 584 M HN 0.601 nan 8.290 nan 0.000 0.458 585 F N -2.191 117.900 119.950 0.234 0.000 2.711 585 F HA 0.634 5.159 4.527 -0.004 0.000 0.313 585 F C -0.756 175.021 175.800 -0.039 0.000 1.141 585 F CA -1.053 57.051 58.000 0.174 0.000 0.941 585 F CB 0.796 39.825 39.000 0.049 0.000 1.349 585 F HN 0.300 nan 8.300 nan 0.000 0.464 586 T N 1.472 116.080 114.554 0.089 0.000 2.851 586 T HA 0.450 4.797 4.350 -0.004 0.000 0.298 586 T C 1.158 175.663 174.700 -0.325 0.000 0.977 586 T CA 0.406 62.245 62.100 -0.435 0.000 1.126 586 T CB 1.438 70.140 68.868 -0.277 0.000 0.916 586 T HN 0.887 nan 8.240 nan 0.000 0.529 587 A N 4.155 126.555 122.820 -0.700 0.000 1.978 587 A HA -0.137 4.181 4.320 -0.004 0.000 0.220 587 A C 2.290 179.784 177.584 -0.150 0.000 1.170 587 A CA 1.612 53.462 52.037 -0.313 0.000 0.636 587 A CB -0.437 18.340 19.000 -0.373 0.000 0.810 587 A HN 0.854 nan 8.150 nan 0.000 0.448 588 R N -0.382 119.912 120.500 -0.344 0.000 2.070 588 R HA -0.082 4.256 4.340 -0.004 0.000 0.232 588 R C 2.356 178.581 176.300 -0.125 0.000 1.138 588 R CA 1.534 57.485 56.100 -0.249 0.000 0.936 588 R CB -0.518 29.539 30.300 -0.406 0.000 0.839 588 R HN 0.394 nan 8.270 nan 0.000 0.429 589 A N 0.262 123.033 122.820 -0.081 0.000 1.917 589 A HA -0.241 4.076 4.320 -0.004 0.000 0.219 589 A C 1.950 179.533 177.584 -0.002 0.000 1.182 589 A CA 1.572 53.608 52.037 -0.003 0.000 0.633 589 A CB -1.185 17.851 19.000 0.059 0.000 0.819 589 A HN 0.768 nan 8.150 nan 0.000 0.448 590 W N 1.165 122.383 121.300 -0.137 0.000 2.363 590 W HA -0.117 4.541 4.660 -0.003 0.000 0.296 590 W C 1.656 178.071 176.519 -0.173 0.000 1.212 590 W CA 1.679 58.893 57.345 -0.218 0.000 1.260 590 W CB -0.075 29.320 29.460 -0.109 0.000 1.131 590 W HN 0.336 nan 8.180 nan 0.000 0.530 591 N N 0.167 118.893 118.700 0.043 0.000 2.494 591 N HA -0.038 4.700 4.740 -0.004 0.000 0.182 591 N C 1.446 176.875 175.510 -0.136 0.000 1.076 591 N CA 0.968 53.978 53.050 -0.067 0.000 0.908 591 N CB -0.311 38.200 38.487 0.040 0.000 0.967 591 N HN 0.297 nan 8.380 nan 0.000 0.449 592 L N 0.314 121.468 121.223 -0.114 0.000 2.558 592 L HA 0.049 4.387 4.340 -0.004 0.000 0.225 592 L C 1.277 178.076 176.870 -0.118 0.000 1.128 592 L CA 0.250 55.062 54.840 -0.046 0.000 0.868 592 L CB -0.118 41.977 42.059 0.060 0.000 1.006 592 L HN 0.125 nan 8.230 nan 0.000 0.454 593 T N -3.486 110.900 114.554 -0.280 0.000 2.876 593 T HA 0.197 4.544 4.350 -0.004 0.000 0.277 593 T C 0.658 175.075 174.700 -0.472 0.000 0.997 593 T CA -0.639 61.239 62.100 -0.370 0.000 0.966 593 T CB 1.256 69.819 68.868 -0.509 0.000 1.312 593 T HN 0.267 nan 8.240 nan 0.000 0.598 594 E N -0.367 119.545 120.200 -0.480 0.000 2.499 594 E HA 0.485 4.832 4.350 -0.004 0.000 0.199 594 E C 0.997 177.279 176.600 -0.530 0.000 1.016 594 E CA -0.541 55.598 56.400 -0.435 0.000 0.933 594 E CB -0.542 28.989 29.700 -0.282 0.000 1.050 594 E HN 1.183 nan 8.360 nan 0.000 0.462 595 G N 1.042 109.315 108.800 -0.879 0.000 2.725 595 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.220 595 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.220 595 G C -0.588 174.038 174.900 -0.457 0.000 1.357 595 G CA -0.527 44.091 45.100 -0.803 0.000 0.866 595 G HN 0.181 nan 8.290 nan 0.000 0.548 596 F N 0.927 120.848 119.950 -0.049 0.000 2.382 596 F HA 0.433 4.958 4.527 -0.003 0.000 0.331 596 F C 1.100 176.869 175.800 -0.052 0.000 1.121 596 F CA -0.415 57.572 58.000 -0.022 0.000 1.183 596 F CB 0.945 39.985 39.000 0.067 0.000 1.207 596 F HN 0.482 nan 8.300 nan 0.000 0.555 597 N N 2.145 120.916 118.700 0.117 0.000 2.411 597 N HA 0.016 4.754 4.740 -0.004 0.000 0.259 597 N C 0.002 175.541 175.510 0.049 0.000 1.103 597 N CA 0.170 53.235 53.050 0.026 0.000 0.954 597 N CB 0.530 38.997 38.487 -0.033 0.000 1.085 597 N HN 0.695 nan 8.380 nan 0.000 0.485 598 E N 1.059 121.276 120.200 0.028 0.000 2.437 598 E HA 0.020 4.368 4.350 -0.004 0.000 0.189 598 E C 0.454 177.052 176.600 -0.004 0.000 1.054 598 E CA 0.038 56.453 56.400 0.024 0.000 0.874 598 E CB 0.284 30.002 29.700 0.031 0.000 1.011 598 E HN 0.639 nan 8.360 nan 0.000 0.474 599 S N 0.259 115.939 115.700 -0.033 0.000 2.578 599 S HA 0.182 4.649 4.470 -0.004 0.000 0.231 599 S C 0.610 175.147 174.600 -0.105 0.000 0.994 599 S CA -0.646 57.525 58.200 -0.048 0.000 0.956 599 S CB -0.362 62.809 63.200 -0.049 0.000 0.870 599 S HN 0.258 nan 8.310 nan 0.000 0.494 600 I N -1.280 119.202 120.570 -0.145 0.000 2.406 600 I HA 0.590 4.758 4.170 -0.004 0.000 0.290 600 I C 0.365 176.457 176.117 -0.042 0.000 0.999 600 I CA -0.837 60.273 61.300 -0.317 0.000 1.124 600 I CB 1.980 39.677 38.000 -0.505 0.000 1.289 600 I HN -0.139 nan 8.210 nan 0.000 0.441 601 S N 4.457 120.243 115.700 0.144 0.000 2.547 601 S HA -0.039 4.429 4.470 -0.004 0.000 0.235 601 S C 0.053 174.758 174.600 0.175 0.000 0.980 601 S CA 0.898 59.197 58.200 0.164 0.000 0.941 601 S CB -1.002 62.310 63.200 0.187 0.000 0.763 601 S HN 0.957 nan 8.310 nan 0.000 0.532 602 N N -2.339 116.505 118.700 0.241 0.000 3.355 602 N HA 0.533 5.271 4.740 -0.004 0.000 0.238 602 N C -0.410 175.239 175.510 0.231 0.000 1.466 602 N CA -0.468 52.713 53.050 0.219 0.000 0.882 602 N CB 0.325 38.938 38.487 0.210 0.000 1.406 602 N HN 0.043 nan 8.380 nan 0.000 0.500 603 A N -1.811 121.144 122.820 0.225 0.000 3.168 603 A HA -0.180 4.138 4.320 -0.004 0.000 0.249 603 A C 1.058 178.760 177.584 0.197 0.000 1.280 603 A CA 0.858 53.038 52.037 0.238 0.000 1.128 603 A CB -2.496 16.657 19.000 0.255 0.000 1.160 603 A HN 0.789 nan 8.150 nan 0.000 0.900 604 V N 1.579 121.609 119.914 0.194 0.000 2.287 604 V HA -0.324 3.793 4.120 -0.004 0.000 0.248 604 V C 2.648 178.910 176.094 0.281 0.000 1.053 604 V CA 2.716 65.146 62.300 0.217 0.000 1.027 604 V CB -0.675 31.290 31.823 0.237 0.000 0.646 604 V HN 0.924 nan 8.190 nan 0.000 0.447 605 D N -0.731 119.864 120.400 0.326 0.000 2.097 605 D HA -0.280 4.357 4.640 -0.004 0.000 0.195 605 D C 2.170 178.731 176.300 0.435 0.000 0.989 605 D CA 1.625 55.881 54.000 0.426 0.000 0.827 605 D CB -0.731 40.282 40.800 0.356 0.000 0.966 605 D HN 0.447 nan 8.370 nan 0.000 0.456 606 Y N 2.009 122.389 120.300 0.134 0.000 2.097 606 Y HA -0.212 4.335 4.550 -0.004 0.000 0.282 606 Y C 2.072 177.961 175.900 -0.018 0.000 1.152 606 Y CA 1.782 59.898 58.100 0.028 0.000 1.136 606 Y CB -0.993 37.411 38.460 -0.093 0.000 0.975 606 Y HN 0.033 nan 8.280 nan 0.000 0.498 607 D N -0.634 119.761 120.400 -0.009 0.000 2.106 607 D HA -0.285 4.352 4.640 -0.004 0.000 0.191 607 D C 2.279 178.451 176.300 -0.213 0.000 0.997 607 D CA 2.021 55.915 54.000 -0.177 0.000 0.834 607 D CB -0.336 40.400 40.800 -0.107 0.000 0.956 607 D HN 0.296 nan 8.370 nan 0.000 0.448 608 M N -0.619 118.854 119.600 -0.210 0.000 2.065 608 M HA -0.167 4.311 4.480 -0.004 0.000 0.259 608 M C 1.676 177.668 176.300 -0.512 0.000 1.069 608 M CA 1.660 56.662 55.300 -0.496 0.000 1.110 608 M CB -0.993 31.185 32.600 -0.704 0.000 1.328 608 M HN 0.219 nan 8.290 nan 0.000 0.405 609 Y N -0.801 119.432 120.300 -0.111 0.000 2.403 609 Y HA -0.126 4.422 4.550 -0.004 0.000 0.291 609 Y C 2.037 177.959 175.900 0.036 0.000 1.143 609 Y CA 0.864 58.967 58.100 0.004 0.000 1.257 609 Y CB -0.611 37.879 38.460 0.051 0.000 0.984 609 Y HN 0.242 nan 8.280 nan 0.000 0.550 610 L N 0.140 121.337 121.223 -0.043 0.000 2.131 610 L HA -0.084 4.253 4.340 -0.004 0.000 0.206 610 L C 1.960 178.744 176.870 -0.142 0.000 1.087 610 L CA 1.573 56.313 54.840 -0.167 0.000 0.767 610 L CB -0.461 41.356 42.059 -0.404 0.000 0.917 610 L HN 0.022 nan 8.230 nan 0.000 0.441 611 K N -0.918 119.369 120.400 -0.188 0.000 2.148 611 K HA -0.088 4.230 4.320 -0.004 0.000 0.204 611 K C 1.959 178.493 176.600 -0.110 0.000 1.050 611 K CA 1.095 57.266 56.287 -0.194 0.000 0.942 611 K CB -0.119 32.195 32.500 -0.310 0.000 0.724 611 K HN 0.291 nan 8.250 nan 0.000 0.446 612 L N 0.807 122.000 121.223 -0.050 0.000 2.209 612 L HA -0.094 4.243 4.340 -0.004 0.000 0.207 612 L C 2.406 179.462 176.870 0.310 0.000 1.094 612 L CA 0.792 55.701 54.840 0.114 0.000 0.790 612 L CB -0.406 41.705 42.059 0.088 0.000 0.932 612 L HN 0.180 nan 8.230 nan 0.000 0.447 613 S N 0.107 115.926 115.700 0.198 0.000 2.440 613 S HA -0.209 4.259 4.470 -0.004 0.000 0.238 613 S C 1.467 176.039 174.600 -0.046 0.000 1.010 613 S CA 1.336 59.410 58.200 -0.209 0.000 0.972 613 S CB -0.506 62.492 63.200 -0.337 0.000 0.774 613 S HN 0.631 nan 8.310 nan 0.000 0.501 614 E N 0.540 120.763 120.200 0.038 0.000 2.442 614 E HA 0.171 4.519 4.350 -0.004 0.000 0.195 614 E C 1.362 178.114 176.600 0.252 0.000 1.030 614 E CA 0.314 56.781 56.400 0.111 0.000 0.869 614 E CB -0.056 29.693 29.700 0.081 0.000 0.857 614 E HN 0.438 nan 8.360 nan 0.000 0.505 615 V N 0.363 120.399 119.914 0.203 0.000 3.263 615 V HA 0.259 4.376 4.120 -0.004 0.000 0.248 615 V C 0.859 176.936 176.094 -0.029 0.000 1.145 615 V CA 0.957 63.396 62.300 0.231 0.000 1.107 615 V CB 0.984 32.938 31.823 0.219 0.000 0.797 615 V HN 0.375 nan 8.190 nan 0.000 0.467 616 G N 0.119 108.960 108.800 0.069 0.000 2.550 616 G HA2 0.451 4.409 3.960 -0.004 0.000 0.293 616 G HA3 0.451 4.409 3.960 -0.004 0.000 0.293 616 G C -3.334 171.689 174.900 0.206 0.000 1.402 616 G CA -0.757 44.374 45.100 0.052 0.000 0.784 616 G HN -0.136 nan 8.290 nan 0.000 0.482 617 P HA 0.464 nan 4.420 nan 0.000 0.281 617 P C -1.087 176.449 177.300 0.393 0.000 1.252 617 P CA -0.119 63.132 63.100 0.253 0.000 0.778 617 P CB 0.963 32.749 31.700 0.145 0.000 0.895 618 F N 2.678 122.543 119.950 -0.143 0.000 2.450 618 F HA 0.626 5.151 4.527 -0.004 0.000 0.328 618 F C 0.980 176.611 175.800 -0.282 0.000 1.068 618 F CA -0.926 56.842 58.000 -0.387 0.000 1.007 618 F CB 1.035 39.407 39.000 -1.048 0.000 1.251 618 F HN 0.183 nan 8.300 nan 0.000 0.492 619 K N 0.819 121.154 120.400 -0.107 0.000 2.615 619 K HA 0.198 4.516 4.320 -0.004 0.000 0.249 619 K C -1.365 175.049 176.600 -0.310 0.000 0.977 619 K CA -0.359 55.848 56.287 -0.133 0.000 0.833 619 K CB 0.679 33.086 32.500 -0.156 0.000 1.208 619 K HN 0.747 nan 8.250 nan 0.000 0.443 620 H N 5.224 124.031 119.070 -0.437 0.000 2.525 620 H HA 0.449 5.003 4.556 -0.004 0.000 0.339 620 H C -0.599 174.511 175.328 -0.364 0.000 1.109 620 H CA -0.621 54.993 56.048 -0.723 0.000 1.352 620 H CB 0.838 30.265 29.762 -0.558 0.000 1.461 620 H HN 0.543 nan 8.280 nan 0.000 0.533 621 I N 4.406 124.579 120.570 -0.662 0.000 2.378 621 I HA 0.057 4.224 4.170 -0.004 0.000 0.291 621 I C -0.175 175.494 176.117 -0.746 0.000 0.992 621 I CA -0.847 60.146 61.300 -0.511 0.000 1.154 621 I CB 1.408 39.259 38.000 -0.248 0.000 1.315 621 I HN 0.580 nan 8.210 nan 0.000 0.448 622 N N 7.736 126.113 118.700 -0.538 0.000 3.034 622 N HA 0.296 5.034 4.740 -0.004 0.000 0.265 622 N C -0.810 174.615 175.510 -0.141 0.000 1.166 622 N CA -0.031 52.807 53.050 -0.352 0.000 1.081 622 N CB 0.502 38.860 38.487 -0.215 0.000 1.378 622 N HN 0.550 nan 8.380 nan 0.000 0.520 623 K N 0.639 120.993 120.400 -0.078 0.000 2.568 623 K HA 0.442 4.760 4.320 -0.004 0.000 0.273 623 K C -0.726 175.902 176.600 0.048 0.000 0.951 623 K CA -0.612 55.668 56.287 -0.011 0.000 0.854 623 K CB 2.123 34.611 32.500 -0.020 0.000 1.424 623 K HN 0.121 nan 8.250 nan 0.000 0.427 624 I N 2.093 122.692 120.570 0.049 0.000 2.281 624 I HA 0.139 4.307 4.170 -0.004 0.000 0.293 624 I C 0.209 176.364 176.117 0.063 0.000 1.085 624 I CA -0.433 60.909 61.300 0.070 0.000 1.257 624 I CB 0.318 38.346 38.000 0.046 0.000 1.430 624 I HN 0.645 nan 8.210 nan 0.000 0.489 625 C N 4.912 124.276 119.300 0.106 0.000 3.336 625 C HA 0.249 4.707 4.460 -0.004 0.000 0.291 625 C C 0.200 175.228 174.990 0.065 0.000 1.363 625 C CA -0.490 58.574 59.018 0.077 0.000 1.737 625 C CB -1.224 26.590 27.740 0.123 0.000 2.274 625 C HN 0.661 nan 8.230 nan 0.000 0.663 626 Y N 1.556 121.812 120.300 -0.073 0.000 2.457 626 Y HA 0.451 4.998 4.550 -0.004 0.000 0.343 626 Y C -0.994 174.758 175.900 -0.247 0.000 0.994 626 Y CA -0.541 57.462 58.100 -0.161 0.000 1.031 626 Y CB 0.947 39.398 38.460 -0.015 0.000 1.246 626 Y HN 0.080 nan 8.280 nan 0.000 0.449 627 N N 4.907 123.277 118.700 -0.550 0.000 2.501 627 N HA 0.214 4.952 4.740 -0.004 0.000 0.245 627 N C -1.326 173.950 175.510 -0.391 0.000 0.974 627 N CA -0.643 52.067 53.050 -0.566 0.000 0.941 627 N CB 1.575 39.298 38.487 -1.274 0.000 1.122 627 N HN 0.480 nan 8.380 nan 0.000 0.507 628 R N 1.966 122.443 120.500 -0.037 0.000 2.229 628 R HA 0.298 4.635 4.340 -0.004 0.000 0.328 628 R C -1.084 175.201 176.300 -0.025 0.000 1.009 628 R CA -0.447 55.676 56.100 0.038 0.000 0.864 628 R CB 0.422 30.784 30.300 0.103 0.000 1.085 628 R HN 0.171 nan 8.270 nan 0.000 0.453 629 V N 6.910 126.801 119.914 -0.038 0.000 2.408 629 V HA 0.230 4.347 4.120 -0.004 0.000 0.267 629 V C -0.291 175.748 176.094 -0.092 0.000 1.047 629 V CA -0.592 61.693 62.300 -0.025 0.000 0.937 629 V CB 0.954 32.770 31.823 -0.013 0.000 0.999 629 V HN 0.576 nan 8.190 nan 0.000 0.472 630 L N 6.875 128.060 121.223 -0.063 0.000 2.260 630 L HA 0.402 4.740 4.340 -0.004 0.000 0.289 630 L C 0.654 177.497 176.870 -0.046 0.000 1.057 630 L CA 0.347 55.118 54.840 -0.116 0.000 0.811 630 L CB 0.557 42.588 42.059 -0.046 0.000 1.184 630 L HN 0.892 nan 8.230 nan 0.000 0.429 631 H N 0.392 119.470 119.070 0.012 0.000 3.540 631 H HA 0.682 5.236 4.556 -0.004 0.000 0.259 631 H C 0.316 175.658 175.328 0.024 0.000 1.197 631 H CA -0.344 55.714 56.048 0.017 0.000 1.136 631 H CB 0.395 30.156 29.762 -0.002 0.000 1.605 631 H HN 0.605 nan 8.280 nan 0.000 0.657 635 T N 1.691 116.284 114.554 0.065 0.000 2.961 635 T HA 0.349 4.697 4.350 -0.004 0.000 0.270 635 T C -0.580 174.154 174.700 0.055 0.000 0.926 635 T CA 0.418 62.551 62.100 0.054 0.000 1.112 635 T CB -0.579 68.321 68.868 0.053 0.000 0.926 635 T HN 0.084 nan 8.240 nan 0.000 0.612 636 S N 5.981 121.706 115.700 0.040 0.000 2.252 636 S HA 0.326 4.794 4.470 -0.004 0.000 0.187 636 S C -0.077 174.537 174.600 0.023 0.000 1.587 636 S CA -0.686 57.535 58.200 0.035 0.000 1.215 636 S CB -0.127 63.090 63.200 0.029 0.000 1.085 636 S HN 0.701 nan 8.310 nan 0.000 0.466 637 I N 3.437 124.022 120.570 0.024 0.000 2.996 637 I HA -0.047 4.121 4.170 -0.004 0.000 0.285 637 I C 1.530 177.653 176.117 0.010 0.000 1.173 637 I CA 0.141 61.451 61.300 0.017 0.000 1.396 637 I CB -0.451 37.561 38.000 0.019 0.000 1.470 637 I HN 0.433 nan 8.210 nan 0.000 0.586 638 K N 6.114 126.517 120.400 0.005 0.000 2.413 638 K HA -0.394 3.924 4.320 -0.004 0.000 0.205 638 K C 1.739 178.335 176.600 -0.006 0.000 0.830 638 K CA 2.517 58.803 56.287 -0.001 0.000 0.991 638 K CB -0.504 31.995 32.500 -0.002 0.000 1.171 638 K HN 0.433 nan 8.250 nan 0.000 0.553 639 K N -0.298 120.099 120.400 -0.005 0.000 2.103 639 K HA -0.001 4.317 4.320 -0.004 0.000 0.207 639 K C 1.958 178.547 176.600 -0.018 0.000 1.048 639 K CA 1.556 57.836 56.287 -0.011 0.000 0.930 639 K CB -0.277 32.218 32.500 -0.007 0.000 0.716 639 K HN 0.284 nan 8.250 nan 0.000 0.444 640 L N 0.371 121.589 121.223 -0.008 0.000 2.265 640 L HA -0.145 4.193 4.340 -0.004 0.000 0.215 640 L C 1.688 178.549 176.870 -0.015 0.000 1.117 640 L CA 1.594 56.429 54.840 -0.008 0.000 0.782 640 L CB -0.531 41.536 42.059 0.012 0.000 0.914 640 L HN 0.184 nan 8.230 nan 0.000 0.441 641 D N -1.048 119.345 120.400 -0.012 0.000 2.289 641 D HA -0.087 4.550 4.640 -0.004 0.000 0.207 641 D C 2.168 178.451 176.300 -0.030 0.000 0.966 641 D CA 0.499 54.489 54.000 -0.015 0.000 0.868 641 D CB 0.268 41.060 40.800 -0.013 0.000 0.943 641 D HN 0.102 nan 8.370 nan 0.000 0.514 642 I N 1.192 121.741 120.570 -0.036 0.000 2.193 642 I HA -0.209 3.959 4.170 -0.004 0.000 0.240 642 I C 2.449 178.524 176.117 -0.070 0.000 1.084 642 I CA 1.068 62.343 61.300 -0.042 0.000 1.365 642 I CB -1.174 36.805 38.000 -0.035 0.000 1.064 642 I HN 0.330 nan 8.210 nan 0.000 0.410 643 Q N 1.411 121.143 119.800 -0.114 0.000 2.084 643 Q HA -0.221 4.117 4.340 -0.004 0.000 0.202 643 Q C 1.902 177.745 176.000 -0.263 0.000 0.978 643 Q CA 1.377 57.025 55.803 -0.259 0.000 0.844 643 Q CB -0.552 28.001 28.738 -0.309 0.000 0.898 643 Q HN 0.407 nan 8.270 nan 0.000 0.426 644 K N 0.335 120.672 120.400 -0.106 0.000 2.211 644 K HA -0.207 4.111 4.320 -0.004 0.000 0.204 644 K C 1.968 178.608 176.600 0.066 0.000 1.047 644 K CA 1.567 57.861 56.287 0.010 0.000 0.935 644 K CB 0.034 32.553 32.500 0.032 0.000 0.728 644 K HN 0.269 nan 8.250 nan 0.000 0.452 645 E N 1.255 121.464 120.200 0.014 0.000 2.060 645 E HA -0.111 4.237 4.350 -0.004 0.000 0.189 645 E C 1.496 178.167 176.600 0.119 0.000 0.974 645 E CA 1.159 57.582 56.400 0.037 0.000 0.808 645 E CB -0.182 29.508 29.700 -0.016 0.000 0.768 645 E HN 0.256 nan 8.360 nan 0.000 0.453 646 N N -0.819 117.908 118.700 0.044 0.000 1.997 646 N HA -0.266 4.472 4.740 -0.004 0.000 0.198 646 N C 1.838 177.472 175.510 0.207 0.000 1.070 646 N CA 1.762 54.854 53.050 0.070 0.000 0.864 646 N CB -0.345 38.110 38.487 -0.054 0.000 1.066 646 N HN 0.347 nan 8.380 nan 0.000 0.425 647 H N -1.147 118.000 119.070 0.128 0.000 2.400 647 H HA -0.218 4.335 4.556 -0.004 0.000 0.295 647 H C 1.983 177.413 175.328 0.170 0.000 1.118 647 H CA 1.451 57.572 56.048 0.123 0.000 1.256 647 H CB -0.286 29.543 29.762 0.111 0.000 1.365 647 H HN 0.377 nan 8.280 nan 0.000 0.502 648 F N 1.977 122.057 119.950 0.217 0.000 2.095 648 F HA -0.242 4.282 4.527 -0.004 0.000 0.298 648 F C 2.175 178.097 175.800 0.204 0.000 1.104 648 F CA 1.497 59.623 58.000 0.211 0.000 1.232 648 F CB 0.028 39.118 39.000 0.149 0.000 0.987 648 F HN -0.141 nan 8.300 nan 0.000 0.475 649 K N 0.387 121.045 120.400 0.430 0.000 2.026 649 K HA -0.107 4.210 4.320 -0.004 0.000 0.208 649 K C 2.007 178.668 176.600 0.102 0.000 1.048 649 K CA 1.629 58.102 56.287 0.311 0.000 0.929 649 K CB -0.980 31.693 32.500 0.288 0.000 0.713 649 K HN 0.219 nan 8.250 nan 0.000 0.439 650 V N 0.427 120.404 119.914 0.105 0.000 2.250 650 V HA -0.315 3.802 4.120 -0.004 0.000 0.250 650 V C 2.223 178.271 176.094 -0.077 0.000 1.060 650 V CA 2.028 64.348 62.300 0.033 0.000 1.030 650 V CB -0.781 31.083 31.823 0.067 0.000 0.643 650 V HN 0.060 nan 8.190 nan 0.000 0.445 651 V N 0.761 120.603 119.914 -0.121 0.000 2.250 651 V HA -0.385 3.732 4.120 -0.004 0.000 0.253 651 V C 2.271 178.136 176.094 -0.382 0.000 1.065 651 V CA 2.842 64.987 62.300 -0.258 0.000 1.039 651 V CB -1.121 30.520 31.823 -0.305 0.000 0.647 651 V HN 0.628 nan 8.190 nan 0.000 0.446 652 N N -0.404 118.012 118.700 -0.474 0.000 2.120 652 N HA -0.154 4.583 4.740 -0.004 0.000 0.188 652 N C 1.776 177.095 175.510 -0.319 0.000 1.024 652 N CA 1.297 54.014 53.050 -0.554 0.000 0.852 652 N CB -0.295 37.665 38.487 -0.879 0.000 1.003 652 N HN 0.473 nan 8.380 nan 0.000 0.424 653 E N 0.581 120.670 120.200 -0.185 0.000 2.038 653 E HA -0.096 4.252 4.350 -0.004 0.000 0.195 653 E C 2.032 178.577 176.600 -0.091 0.000 1.000 653 E CA 0.913 57.267 56.400 -0.076 0.000 0.803 653 E CB -0.740 28.950 29.700 -0.017 0.000 0.750 653 E HN 0.221 nan 8.360 nan 0.000 0.448 654 S N 1.167 116.797 115.700 -0.117 0.000 2.407 654 S HA -0.129 4.339 4.470 -0.004 0.000 0.235 654 S C 1.624 176.146 174.600 -0.130 0.000 1.036 654 S CA 0.437 58.566 58.200 -0.117 0.000 1.013 654 S CB -0.215 62.903 63.200 -0.136 0.000 0.820 654 S HN 0.201 nan 8.310 nan 0.000 0.476 655 L N 2.505 123.627 121.223 -0.169 0.000 2.642 655 L HA -0.048 4.290 4.340 -0.004 0.000 0.236 655 L C 2.195 179.010 176.870 -0.092 0.000 1.169 655 L CA 1.196 55.941 54.840 -0.157 0.000 0.851 655 L CB -1.425 40.507 42.059 -0.213 0.000 0.968 655 L HN 0.475 nan 8.230 nan 0.000 0.453 656 S N 0.324 115.981 115.700 -0.071 0.000 2.423 656 S HA -0.200 4.268 4.470 -0.004 0.000 0.231 656 S C 1.842 176.417 174.600 -0.041 0.000 1.014 656 S CA 0.552 58.731 58.200 -0.035 0.000 0.965 656 S CB -0.480 62.706 63.200 -0.023 0.000 0.785 656 S HN 0.690 nan 8.310 nan 0.000 0.495 657 R N 0.976 121.439 120.500 -0.061 0.000 2.447 657 R HA 0.064 4.402 4.340 -0.004 0.000 0.215 657 R C 1.267 177.531 176.300 -0.059 0.000 1.130 657 R CA 0.874 56.935 56.100 -0.066 0.000 1.075 657 R CB -0.838 29.411 30.300 -0.086 0.000 0.824 657 R HN 0.452 nan 8.270 nan 0.000 0.484 658 L N 0.107 121.305 121.223 -0.041 0.000 2.611 658 L HA 0.212 4.550 4.340 -0.004 0.000 0.229 658 L C 1.201 178.060 176.870 -0.018 0.000 1.137 658 L CA 0.584 55.410 54.840 -0.023 0.000 0.901 658 L CB 0.301 42.361 42.059 0.000 0.000 1.098 658 L HN 0.683 nan 8.230 nan 0.000 0.456 659 G N 0.594 109.379 108.800 -0.025 0.000 2.317 659 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.227 659 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.227 659 G C 0.450 175.344 174.900 -0.010 0.000 1.042 659 G CA -0.189 44.898 45.100 -0.022 0.000 0.623 659 G HN 0.219 nan 8.290 nan 0.000 0.509 660 I N 1.880 122.453 120.570 0.004 0.000 3.022 660 I HA 0.013 4.181 4.170 -0.004 0.000 0.290 660 I C 1.450 177.581 176.117 0.024 0.000 1.212 660 I CA 0.661 61.973 61.300 0.021 0.000 1.377 660 I CB 0.399 38.422 38.000 0.039 0.000 1.417 660 I HN 0.064 nan 8.210 nan 0.000 0.540 661 K N 5.460 125.864 120.400 0.007 0.000 2.435 661 K HA 0.051 4.368 4.320 -0.004 0.000 0.199 661 K C 1.267 177.859 176.600 -0.012 0.000 1.153 661 K CA 0.253 56.541 56.287 0.002 0.000 0.974 661 K CB 0.322 32.813 32.500 -0.015 0.000 0.997 661 K HN 0.563 nan 8.250 nan 0.000 0.547 662 K N -0.295 120.070 120.400 -0.058 0.000 2.630 662 K HA 0.070 4.388 4.320 -0.004 0.000 0.204 662 K C -0.321 176.112 176.600 -0.278 0.000 1.024 662 K CA 0.311 56.487 56.287 -0.183 0.000 1.157 662 K CB -0.113 32.225 32.500 -0.270 0.000 0.899 662 K HN -0.006 nan 8.250 nan 0.000 0.501 663 Y N -0.918 119.381 120.300 -0.002 0.000 2.750 663 Y HA 0.328 4.877 4.550 -0.003 0.000 0.335 663 Y C -1.012 174.945 175.900 0.094 0.000 1.252 663 Y CA -1.488 56.635 58.100 0.039 0.000 1.064 663 Y CB 2.032 40.491 38.460 -0.002 0.000 1.321 663 Y HN -0.125 nan 8.280 nan 0.000 0.451 664 K N 0.215 120.862 120.400 0.412 0.000 2.522 664 K HA 0.429 4.747 4.320 -0.004 0.000 0.275 664 K C -2.395 174.386 176.600 0.301 0.000 1.006 664 K CA -0.815 55.637 56.287 0.275 0.000 0.890 664 K CB 2.358 34.967 32.500 0.182 0.000 1.475 664 K HN 0.580 nan 8.250 nan 0.000 0.441 665 Y N 1.245 121.554 120.300 0.015 0.000 2.526 665 Y HA 0.417 4.965 4.550 -0.004 0.000 0.328 665 Y C -1.405 174.425 175.900 -0.117 0.000 0.995 665 Y CA -0.256 57.720 58.100 -0.207 0.000 1.304 665 Y CB 1.273 39.539 38.460 -0.323 0.000 1.096 665 Y HN 0.451 nan 8.280 nan 0.000 0.499 666 S N 6.532 122.100 115.700 -0.219 0.000 2.638 666 S HA 0.521 4.988 4.470 -0.004 0.000 0.298 666 S C -2.841 171.633 174.600 -0.211 0.000 1.111 666 S CA -1.598 56.524 58.200 -0.131 0.000 1.027 666 S CB 1.513 64.678 63.200 -0.058 0.000 1.064 666 S HN 0.465 nan 8.310 nan 0.000 0.525 667 P HA 0.136 nan 4.420 nan 0.000 0.275 667 P C 0.650 177.885 177.300 -0.109 0.000 1.276 667 P CA -0.375 62.674 63.100 -0.085 0.000 0.782 667 P CB 0.404 32.090 31.700 -0.022 0.000 0.851 668 L N 4.185 125.317 121.223 -0.151 0.000 1.971 668 L HA -0.083 4.254 4.340 -0.004 0.000 0.215 668 L C 0.520 177.329 176.870 -0.101 0.000 1.072 668 L CA 2.416 57.168 54.840 -0.146 0.000 0.758 668 L CB -1.110 40.833 42.059 -0.193 0.000 0.889 668 L HN 0.225 nan 8.230 nan 0.000 0.433 669 T N 0.023 114.520 114.554 -0.095 0.000 2.940 669 T HA 0.360 4.708 4.350 -0.004 0.000 0.288 669 T C 0.042 174.706 174.700 -0.060 0.000 1.033 669 T CA 0.047 62.104 62.100 -0.073 0.000 1.033 669 T CB 1.257 70.080 68.868 -0.075 0.000 1.079 669 T HN 0.446 nan 8.240 nan 0.000 0.496 670 N N 1.292 119.964 118.700 -0.047 0.000 2.671 670 N HA 0.274 5.012 4.740 -0.004 0.000 0.303 670 N C -0.881 174.606 175.510 -0.038 0.000 1.351 670 N CA -0.329 52.699 53.050 -0.037 0.000 0.991 670 N CB -0.277 38.195 38.487 -0.026 0.000 1.307 670 N HN 0.369 nan 8.380 nan 0.000 0.512 671 L N 0.761 121.955 121.223 -0.049 0.000 2.265 671 L HA 0.340 4.678 4.340 -0.004 0.000 0.289 671 L C 0.718 177.555 176.870 -0.056 0.000 1.033 671 L CA -0.767 54.044 54.840 -0.049 0.000 0.814 671 L CB 0.914 42.940 42.059 -0.054 0.000 1.203 671 L HN 0.133 nan 8.230 nan 0.000 0.423 672 N N 1.871 120.543 118.700 -0.047 0.000 2.139 672 N HA -0.293 4.445 4.740 -0.004 0.000 0.193 672 N C 1.069 176.537 175.510 -0.071 0.000 0.975 672 N CA 2.018 55.038 53.050 -0.050 0.000 0.893 672 N CB -0.092 38.372 38.487 -0.039 0.000 1.073 672 N HN 0.578 nan 8.380 nan 0.000 0.661 673 E N -0.620 119.538 120.200 -0.071 0.000 2.515 673 E HA -0.023 4.325 4.350 -0.004 0.000 0.201 673 E C 0.159 176.685 176.600 -0.124 0.000 1.071 673 E CA -0.140 56.205 56.400 -0.091 0.000 0.880 673 E CB -0.096 29.561 29.700 -0.072 0.000 0.828 673 E HN 0.312 nan 8.360 nan 0.000 0.540 674 C N 0.754 119.983 119.300 -0.118 0.000 2.652 674 C HA 0.177 4.634 4.460 -0.004 0.000 0.412 674 C C 1.238 176.113 174.990 -0.191 0.000 1.294 674 C CA -0.286 58.651 59.018 -0.134 0.000 2.127 674 C CB 0.051 27.727 27.740 -0.107 0.000 2.691 674 C HN 0.319 nan 8.230 nan 0.000 0.615 675 R N 1.975 122.355 120.500 -0.200 0.000 2.541 675 R HA 0.185 4.523 4.340 -0.004 0.000 0.332 675 R C 0.280 176.524 176.300 -0.094 0.000 0.951 675 R CA -0.110 55.835 56.100 -0.258 0.000 1.136 675 R CB -0.156 29.920 30.300 -0.373 0.000 1.449 675 R HN 0.716 nan 8.270 nan 0.000 0.531 676 K N 1.379 121.707 120.400 -0.120 0.000 2.440 676 K HA 0.031 4.349 4.320 -0.004 0.000 0.270 676 K C -0.158 176.316 176.600 -0.210 0.000 0.980 676 K CA 0.590 56.764 56.287 -0.187 0.000 0.953 676 K CB 0.294 32.661 32.500 -0.222 0.000 0.925 676 K HN -0.051 nan 8.250 nan 0.000 0.497 677 Y N -2.390 117.725 120.300 -0.307 0.000 2.805 677 Y HA 0.694 5.242 4.550 -0.004 0.000 0.323 677 Y C -0.452 175.147 175.900 -0.502 0.000 1.279 677 Y CA -1.230 56.540 58.100 -0.550 0.000 1.103 677 Y CB 1.754 39.563 38.460 -1.084 0.000 1.324 677 Y HN 0.482 nan 8.280 nan 0.000 0.498 678 T N 0.149 114.449 114.554 -0.423 0.000 3.291 678 T HA 0.344 4.691 4.350 -0.004 0.000 0.344 678 T C -2.437 172.080 174.700 -0.304 0.000 1.293 678 T CA -0.667 61.249 62.100 -0.306 0.000 1.108 678 T CB 0.203 68.962 68.868 -0.182 0.000 1.231 678 T HN 0.632 nan 8.240 nan 0.000 0.474 679 W N 4.100 125.344 121.300 -0.093 0.000 2.311 679 W HA 0.505 5.163 4.660 -0.003 0.000 0.310 679 W C 0.718 177.209 176.519 -0.047 0.000 1.274 679 W CA -0.601 56.641 57.345 -0.173 0.000 1.215 679 W CB 0.454 29.613 29.460 -0.501 0.000 1.227 679 W HN 0.764 nan 8.180 nan 0.000 0.523 680 E N 2.334 122.686 120.200 0.253 0.000 2.183 680 E HA 0.506 4.853 4.350 -0.004 0.000 0.271 680 E C -0.686 176.125 176.600 0.352 0.000 0.919 680 E CA -1.048 55.496 56.400 0.239 0.000 0.781 680 E CB 1.529 31.304 29.700 0.124 0.000 1.140 680 E HN 0.299 nan 8.360 nan 0.000 0.402 681 K N 1.803 122.364 120.400 0.269 0.000 2.120 681 K HA 0.345 4.663 4.320 -0.004 0.000 0.245 681 K C -0.119 176.512 176.600 0.051 0.000 1.024 681 K CA -0.352 56.000 56.287 0.109 0.000 0.906 681 K CB 0.416 32.905 32.500 -0.019 0.000 1.051 681 K HN 0.549 nan 8.250 nan 0.000 0.491 682 I N 0.000 120.558 120.570 -0.020 0.000 2.984 682 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 682 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 682 I CB 0.000 38.007 38.000 0.012 0.000 1.214 682 I HN 0.000 nan 8.210 nan 0.000 0.494