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 3e4q_1_A DATA FIRST_RESID 55 DATA SEQUENCE AGLAGQSRID ASLKASLLRA VVERQRALPL VLADDAAIRG ALLSPDRPSL DATA SEQUENCE DRINRKLEAL ATSAEAAVIY LIDRSGVAVA ASNWQEPTSF VGNDYAFRDY DATA SEQUENCE FRLAVRDGMA EHFAMGTVSK RPGLYISRRV DGPGGPLGVI VAKLEFDGVE DATA SEQUENCE ADWQASGKPA YVTDRRGIVL ITSLPSWRFM TTKPIAEDRL APIRESLQFG DATA SEQUENCE DAPLLPLPFR KIEARPDGSS TLDALLPGDS TAAFLRVETM VPSTNWRLEQ DATA SEQUENCE LSPL 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.576 177.584 -0.014 0.000 1.274 55 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 55 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 56 G N 0.195 108.986 108.800 -0.015 0.000 2.394 56 G HA2 0.038 3.998 3.960 0.001 0.000 0.215 56 G HA3 0.038 3.998 3.960 0.001 0.000 0.215 56 G C 1.369 176.258 174.900 -0.019 0.000 1.165 56 G CA 1.257 46.347 45.100 -0.016 0.000 0.784 56 G HN 0.302 nan 8.290 nan 0.000 0.535 57 L N 0.796 122.007 121.223 -0.021 0.000 2.141 57 L HA 0.013 4.354 4.340 0.001 0.000 0.209 57 L C 3.261 180.118 176.870 -0.022 0.000 1.094 57 L CA 1.459 56.286 54.840 -0.023 0.000 0.763 57 L CB -0.947 41.098 42.059 -0.024 0.000 0.908 57 L HN 0.346 nan 8.230 nan 0.000 0.437 58 A N 0.302 123.110 122.820 -0.020 0.000 1.835 58 A HA -0.117 4.203 4.320 0.001 0.000 0.215 58 A C 2.408 179.979 177.584 -0.022 0.000 1.199 58 A CA 1.734 53.758 52.037 -0.020 0.000 0.615 58 A CB -1.299 17.691 19.000 -0.017 0.000 0.838 58 A HN 0.397 nan 8.150 nan 0.000 0.444 59 G N -1.033 107.756 108.800 -0.018 0.000 2.631 59 G HA2 -0.392 3.569 3.960 0.001 0.000 0.219 59 G HA3 -0.392 3.569 3.960 0.001 0.000 0.219 59 G C 1.580 176.468 174.900 -0.021 0.000 1.214 59 G CA 1.670 46.759 45.100 -0.018 0.000 0.785 59 G HN 0.486 nan 8.290 nan 0.000 0.596 60 Q N 0.502 120.290 119.800 -0.021 0.000 2.096 60 Q HA -0.109 4.231 4.340 0.001 0.000 0.208 60 Q C 2.950 178.931 176.000 -0.031 0.000 0.993 60 Q CA 2.142 57.931 55.803 -0.023 0.000 0.862 60 Q CB -0.534 28.191 28.738 -0.023 0.000 0.915 60 Q HN 0.496 nan 8.270 nan 0.000 0.416 61 S N -0.623 115.056 115.700 -0.035 0.000 2.414 61 S HA 0.013 4.483 4.470 0.001 0.000 0.227 61 S C 1.775 176.341 174.600 -0.056 0.000 1.022 61 S CA 0.630 58.800 58.200 -0.049 0.000 0.958 61 S CB -0.074 63.099 63.200 -0.045 0.000 0.797 61 S HN 0.289 nan 8.310 nan 0.000 0.493 62 R N 1.500 121.974 120.500 -0.043 0.000 2.083 62 R HA -0.073 4.267 4.340 0.001 0.000 0.237 62 R C 2.468 178.745 176.300 -0.039 0.000 1.137 62 R CA 1.842 57.918 56.100 -0.040 0.000 0.951 62 R CB -0.678 29.606 30.300 -0.027 0.000 0.851 62 R HN 0.587 nan 8.270 nan 0.000 0.434 63 I N -1.019 119.532 120.570 -0.032 0.000 2.163 63 I HA -0.176 3.995 4.170 0.001 0.000 0.240 63 I C 1.015 177.113 176.117 -0.032 0.000 1.081 63 I CA 1.654 62.939 61.300 -0.025 0.000 1.353 63 I CB -0.705 37.285 38.000 -0.016 0.000 1.054 63 I HN -0.042 nan 8.210 nan 0.000 0.407 64 D N 2.073 122.446 120.400 -0.044 0.000 2.172 64 D HA -0.178 4.463 4.640 0.001 0.000 0.196 64 D C 2.319 178.563 176.300 -0.093 0.000 0.999 64 D CA 2.055 56.019 54.000 -0.059 0.000 0.856 64 D CB -0.204 40.552 40.800 -0.074 0.000 0.934 64 D HN 0.583 nan 8.370 nan 0.000 0.453 65 A N 0.154 122.907 122.820 -0.111 0.000 1.872 65 A HA -0.125 4.196 4.320 0.001 0.000 0.214 65 A C 2.296 179.827 177.584 -0.088 0.000 1.187 65 A CA 1.800 53.745 52.037 -0.153 0.000 0.614 65 A CB -0.892 18.013 19.000 -0.158 0.000 0.826 65 A HN 0.196 nan 8.150 nan 0.000 0.442 66 S N -0.173 115.497 115.700 -0.049 0.000 2.378 66 S HA -0.227 4.244 4.470 0.001 0.000 0.229 66 S C 1.957 176.563 174.600 0.011 0.000 1.052 66 S CA 1.891 60.083 58.200 -0.013 0.000 1.084 66 S CB -0.636 62.559 63.200 -0.008 0.000 0.950 66 S HN 0.468 nan 8.310 nan 0.000 0.440 67 L N 0.743 121.970 121.223 0.007 0.000 1.990 67 L HA -0.206 4.135 4.340 0.001 0.000 0.213 67 L C 2.745 179.666 176.870 0.085 0.000 1.072 67 L CA 1.959 56.822 54.840 0.039 0.000 0.755 67 L CB -0.571 41.506 42.059 0.030 0.000 0.889 67 L HN 0.309 nan 8.230 nan 0.000 0.432 68 K N -0.343 120.086 120.400 0.048 0.000 2.103 68 K HA -0.206 4.114 4.320 0.001 0.000 0.207 68 K C 2.172 178.949 176.600 0.295 0.000 1.048 68 K CA 1.426 57.806 56.287 0.155 0.000 0.930 68 K CB -0.247 32.071 32.500 -0.304 0.000 0.716 68 K HN 0.355 nan 8.250 nan 0.000 0.444 69 A N 0.634 123.545 122.820 0.152 0.000 1.845 69 A HA -0.183 4.137 4.320 0.001 0.000 0.215 69 A C 2.238 179.923 177.584 0.168 0.000 1.195 69 A CA 1.919 54.062 52.037 0.176 0.000 0.616 69 A CB -0.914 18.144 19.000 0.097 0.000 0.832 69 A HN 0.205 nan 8.150 nan 0.000 0.443 70 S N -0.675 115.096 115.700 0.118 0.000 2.378 70 S HA -0.246 4.224 4.470 0.001 0.000 0.229 70 S C 1.935 176.607 174.600 0.119 0.000 1.052 70 S CA 1.877 60.136 58.200 0.099 0.000 1.084 70 S CB -0.579 62.666 63.200 0.074 0.000 0.950 70 S HN 0.539 nan 8.310 nan 0.000 0.440 71 L N 0.985 122.300 121.223 0.153 0.000 2.012 71 L HA -0.096 4.244 4.340 0.001 0.000 0.210 71 L C 2.162 179.126 176.870 0.157 0.000 1.073 71 L CA 1.562 56.494 54.840 0.153 0.000 0.748 71 L CB -0.506 41.669 42.059 0.193 0.000 0.891 71 L HN 0.311 nan 8.230 nan 0.000 0.431 72 L N 0.023 121.380 121.223 0.224 0.000 2.012 72 L HA -0.246 4.094 4.340 0.001 0.000 0.210 72 L C 2.758 179.747 176.870 0.197 0.000 1.073 72 L CA 1.903 56.880 54.840 0.229 0.000 0.748 72 L CB -0.984 41.265 42.059 0.318 0.000 0.891 72 L HN 0.372 nan 8.230 nan 0.000 0.431 73 R N -0.405 120.190 120.500 0.160 0.000 2.096 73 R HA -0.204 4.137 4.340 0.001 0.000 0.240 73 R C 1.994 178.342 176.300 0.081 0.000 1.139 73 R CA 1.755 57.917 56.100 0.104 0.000 0.952 73 R CB -0.484 29.864 30.300 0.079 0.000 0.854 73 R HN 0.507 nan 8.270 nan 0.000 0.436 74 A N -0.037 122.830 122.820 0.080 0.000 2.067 74 A HA -0.046 4.274 4.320 0.001 0.000 0.219 74 A C 2.192 179.807 177.584 0.052 0.000 1.158 74 A CA 1.283 53.353 52.037 0.055 0.000 0.661 74 A CB -0.072 18.958 19.000 0.051 0.000 0.801 74 A HN 0.240 nan 8.150 nan 0.000 0.452 75 V N -1.305 118.655 119.914 0.078 0.000 2.599 75 V HA -0.096 4.024 4.120 0.001 0.000 0.245 75 V C 2.436 178.571 176.094 0.069 0.000 1.046 75 V CA 1.299 63.637 62.300 0.063 0.000 1.065 75 V CB -0.193 31.683 31.823 0.087 0.000 0.703 75 V HN 0.320 nan 8.190 nan 0.000 0.464 76 V N 0.078 120.066 119.914 0.123 0.000 2.270 76 V HA -0.243 3.878 4.120 0.001 0.000 0.245 76 V C 2.509 178.624 176.094 0.034 0.000 1.043 76 V CA 2.283 64.648 62.300 0.109 0.000 1.014 76 V CB -0.354 31.530 31.823 0.102 0.000 0.645 76 V HN 0.548 nan 8.190 nan 0.000 0.447 77 E N -0.134 120.081 120.200 0.026 0.000 2.160 77 E HA -0.252 4.099 4.350 0.001 0.000 0.195 77 E C 2.339 178.939 176.600 -0.001 0.000 0.991 77 E CA 1.116 57.519 56.400 0.006 0.000 0.810 77 E CB -0.233 29.472 29.700 0.008 0.000 0.742 77 E HN 0.358 nan 8.360 nan 0.000 0.466 78 R N -0.161 120.339 120.500 0.000 0.000 2.139 78 R HA -0.199 4.141 4.340 0.001 0.000 0.243 78 R C 1.650 177.936 176.300 -0.023 0.000 1.145 78 R CA 1.591 57.684 56.100 -0.012 0.000 0.976 78 R CB 0.101 30.391 30.300 -0.016 0.000 0.866 78 R HN 0.220 nan 8.270 nan 0.000 0.449 79 Q N -0.604 119.180 119.800 -0.027 0.000 2.297 79 Q HA 0.027 4.368 4.340 0.001 0.000 0.203 79 Q C 1.979 177.960 176.000 -0.033 0.000 0.931 79 Q CA 0.425 56.203 55.803 -0.041 0.000 0.885 79 Q CB 0.049 28.750 28.738 -0.060 0.000 0.991 79 Q HN 0.340 nan 8.270 nan 0.000 0.498 80 R N 0.963 121.449 120.500 -0.023 0.000 2.103 80 R HA -0.125 4.215 4.340 0.001 0.000 0.242 80 R C 2.131 178.417 176.300 -0.022 0.000 1.142 80 R CA 1.449 57.537 56.100 -0.021 0.000 0.960 80 R CB -0.423 29.864 30.300 -0.020 0.000 0.858 80 R HN 0.197 nan 8.270 nan 0.000 0.439 81 A N 0.910 123.718 122.820 -0.020 0.000 2.076 81 A HA -0.130 4.190 4.320 0.001 0.000 0.220 81 A C 2.075 179.646 177.584 -0.022 0.000 1.160 81 A CA 1.174 53.200 52.037 -0.019 0.000 0.653 81 A CB -0.381 18.610 19.000 -0.016 0.000 0.801 81 A HN 0.191 nan 8.150 nan 0.000 0.455 82 L N -1.074 120.132 121.223 -0.027 0.000 2.084 82 L HA -0.023 4.317 4.340 0.001 0.000 0.202 82 L C -0.485 176.366 176.870 -0.031 0.000 1.074 82 L CA 0.811 55.633 54.840 -0.029 0.000 0.757 82 L CB -1.520 40.519 42.059 -0.033 0.000 0.918 82 L HN 0.141 nan 8.230 nan 0.000 0.444 83 P HA -0.206 nan 4.420 nan 0.000 0.216 83 P C 1.976 179.261 177.300 -0.026 0.000 1.150 83 P CA 1.330 64.409 63.100 -0.035 0.000 0.837 83 P CB 0.084 31.760 31.700 -0.039 0.000 0.786 84 L N -0.467 120.742 121.223 -0.023 0.000 1.976 84 L HA -0.249 4.091 4.340 0.001 0.000 0.223 84 L C 2.076 178.935 176.870 -0.018 0.000 1.081 84 L CA 2.208 57.037 54.840 -0.019 0.000 0.784 84 L CB -0.812 41.237 42.059 -0.017 0.000 0.896 84 L HN -0.101 nan 8.230 nan 0.000 0.438 85 V N -0.143 119.761 119.914 -0.018 0.000 2.323 85 V HA -0.289 3.831 4.120 0.001 0.000 0.244 85 V C 2.461 178.544 176.094 -0.017 0.000 1.041 85 V CA 1.613 63.904 62.300 -0.016 0.000 1.025 85 V CB -0.448 31.366 31.823 -0.016 0.000 0.656 85 V HN 0.405 nan 8.190 nan 0.000 0.451 86 L N 0.642 121.853 121.223 -0.021 0.000 2.051 86 L HA -0.242 4.098 4.340 0.001 0.000 0.214 86 L C 2.624 179.483 176.870 -0.019 0.000 1.076 86 L CA 1.866 56.693 54.840 -0.021 0.000 0.758 86 L CB -0.817 41.226 42.059 -0.027 0.000 0.890 86 L HN 0.401 nan 8.230 nan 0.000 0.433 87 A N -1.188 121.621 122.820 -0.020 0.000 2.216 87 A HA -0.158 4.163 4.320 0.001 0.000 0.214 87 A C 1.420 178.995 177.584 -0.015 0.000 1.160 87 A CA 1.494 53.521 52.037 -0.017 0.000 0.725 87 A CB -0.297 18.692 19.000 -0.019 0.000 0.784 87 A HN 0.358 nan 8.150 nan 0.000 0.472 88 D N -0.767 119.624 120.400 -0.014 0.000 2.398 88 D HA 0.113 4.754 4.640 0.001 0.000 0.210 88 D C -0.398 175.895 176.300 -0.012 0.000 1.094 88 D CA -0.013 53.980 54.000 -0.012 0.000 0.839 88 D CB 0.117 40.910 40.800 -0.012 0.000 0.963 88 D HN 0.540 nan 8.370 nan 0.000 0.506 89 D N -0.105 120.287 120.400 -0.013 0.000 2.316 89 D HA 0.345 4.985 4.640 0.001 0.000 0.245 89 D C 1.378 177.671 176.300 -0.012 0.000 1.171 89 D CA -0.317 53.675 54.000 -0.013 0.000 0.856 89 D CB 1.298 42.089 40.800 -0.015 0.000 1.090 89 D HN -0.060 nan 8.370 nan 0.000 0.476 90 A N 3.986 126.799 122.820 -0.011 0.000 1.958 90 A HA -0.191 4.129 4.320 0.001 0.000 0.221 90 A C 2.143 179.720 177.584 -0.012 0.000 1.178 90 A CA 1.999 54.030 52.037 -0.010 0.000 0.642 90 A CB -0.872 18.123 19.000 -0.009 0.000 0.816 90 A HN 0.707 nan 8.150 nan 0.000 0.453 91 A N -0.427 122.385 122.820 -0.014 0.000 2.015 91 A HA 0.034 4.355 4.320 0.001 0.000 0.219 91 A C 1.930 179.503 177.584 -0.019 0.000 1.163 91 A CA 1.339 53.365 52.037 -0.018 0.000 0.646 91 A CB -0.411 18.576 19.000 -0.022 0.000 0.806 91 A HN 0.417 nan 8.150 nan 0.000 0.448 92 I N 0.146 120.706 120.570 -0.017 0.000 2.179 92 I HA -0.227 3.943 4.170 0.001 0.000 0.242 92 I C 2.542 178.654 176.117 -0.008 0.000 1.088 92 I CA 1.396 62.687 61.300 -0.014 0.000 1.357 92 I CB -1.455 36.537 38.000 -0.012 0.000 1.051 92 I HN 0.372 nan 8.210 nan 0.000 0.409 93 R N 0.599 121.094 120.500 -0.008 0.000 2.096 93 R HA -0.143 4.197 4.340 0.001 0.000 0.229 93 R C 2.426 178.724 176.300 -0.004 0.000 1.134 93 R CA 1.680 57.778 56.100 -0.004 0.000 0.917 93 R CB -1.246 29.050 30.300 -0.005 0.000 0.832 93 R HN 0.438 nan 8.270 nan 0.000 0.430 94 G N 1.046 109.841 108.800 -0.008 0.000 2.556 94 G HA2 -0.367 3.594 3.960 0.001 0.000 0.220 94 G HA3 -0.367 3.594 3.960 0.001 0.000 0.220 94 G C 1.592 176.487 174.900 -0.009 0.000 1.156 94 G CA 1.385 46.480 45.100 -0.008 0.000 0.766 94 G HN 0.490 nan 8.290 nan 0.000 0.583 95 A N 0.358 123.170 122.820 -0.013 0.000 1.940 95 A HA 0.074 4.395 4.320 0.001 0.000 0.219 95 A C 2.462 180.043 177.584 -0.005 0.000 1.176 95 A CA 1.557 53.584 52.037 -0.016 0.000 0.631 95 A CB -0.353 18.632 19.000 -0.024 0.000 0.814 95 A HN 0.405 nan 8.150 nan 0.000 0.446 96 L N -1.212 120.012 121.223 0.002 0.000 2.156 96 L HA -0.056 4.284 4.340 0.001 0.000 0.208 96 L C 2.146 179.022 176.870 0.009 0.000 1.095 96 L CA 0.673 55.520 54.840 0.012 0.000 0.770 96 L CB -0.368 41.704 42.059 0.021 0.000 0.914 96 L HN 0.303 nan 8.230 nan 0.000 0.439 97 L N -1.898 119.327 121.223 0.004 0.000 2.446 97 L HA 0.079 4.419 4.340 0.001 0.000 0.219 97 L C 0.651 177.521 176.870 0.001 0.000 1.116 97 L CA 0.365 55.207 54.840 0.003 0.000 0.844 97 L CB 0.087 42.147 42.059 0.001 0.000 0.970 97 L HN -0.018 nan 8.230 nan 0.000 0.457 98 S N -0.305 115.394 115.700 -0.002 0.000 2.130 98 S HA 0.291 4.761 4.470 0.001 0.000 0.165 98 S C -2.063 172.533 174.600 -0.006 0.000 1.677 98 S CA -0.774 57.423 58.200 -0.004 0.000 1.227 98 S CB 0.853 64.049 63.200 -0.006 0.000 1.115 98 S HN -0.113 nan 8.310 nan 0.000 0.452 99 P HA -0.063 nan 4.420 nan 0.000 0.261 99 P C 0.078 177.373 177.300 -0.008 0.000 1.277 99 P CA 0.459 63.556 63.100 -0.005 0.000 0.748 99 P CB -0.426 31.274 31.700 -0.000 0.000 1.062 100 D N -0.248 120.147 120.400 -0.010 0.000 2.607 100 D HA -0.198 4.443 4.640 0.001 0.000 0.161 100 D C 1.381 177.671 176.300 -0.017 0.000 1.095 100 D CA 1.027 55.020 54.000 -0.012 0.000 0.691 100 D CB 0.553 41.343 40.800 -0.016 0.000 1.073 100 D HN 0.183 nan 8.370 nan 0.000 0.476 101 R N 1.032 121.524 120.500 -0.014 0.000 2.254 101 R HA 0.118 4.459 4.340 0.001 0.000 0.193 101 R C -1.056 175.226 176.300 -0.031 0.000 0.929 101 R CA 0.129 56.218 56.100 -0.019 0.000 1.038 101 R CB -0.715 29.583 30.300 -0.003 0.000 1.009 101 R HN 0.387 nan 8.270 nan 0.000 0.512 102 P HA -0.032 nan 4.420 nan 0.000 0.216 102 P C 0.919 178.188 177.300 -0.051 0.000 1.153 102 P CA 1.292 64.373 63.100 -0.031 0.000 0.848 102 P CB 0.132 31.821 31.700 -0.019 0.000 0.787 103 S N 0.107 115.781 115.700 -0.044 0.000 2.359 103 S HA -0.109 4.362 4.470 0.001 0.000 0.223 103 S C 2.007 176.558 174.600 -0.082 0.000 1.039 103 S CA 1.225 59.394 58.200 -0.051 0.000 1.042 103 S CB -1.013 62.166 63.200 -0.036 0.000 0.915 103 S HN 0.118 nan 8.310 nan 0.000 0.439 104 L N 0.868 122.037 121.223 -0.090 0.000 2.156 104 L HA -0.096 4.244 4.340 0.001 0.000 0.208 104 L C 2.253 178.974 176.870 -0.249 0.000 1.095 104 L CA 0.935 55.694 54.840 -0.135 0.000 0.770 104 L CB -0.767 41.235 42.059 -0.094 0.000 0.914 104 L HN 0.235 nan 8.230 nan 0.000 0.439 105 D N 0.521 120.791 120.400 -0.218 0.000 2.127 105 D HA -0.246 4.394 4.640 0.001 0.000 0.190 105 D C 2.273 178.357 176.300 -0.361 0.000 1.000 105 D CA 1.544 55.368 54.000 -0.294 0.000 0.839 105 D CB 0.043 40.771 40.800 -0.120 0.000 0.955 105 D HN 0.056 nan 8.370 nan 0.000 0.446 106 R N -0.220 120.159 120.500 -0.202 0.000 2.070 106 R HA -0.093 4.248 4.340 0.001 0.000 0.233 106 R C 2.387 178.572 176.300 -0.192 0.000 1.137 106 R CA 1.079 57.090 56.100 -0.149 0.000 0.945 106 R CB -0.246 30.003 30.300 -0.085 0.000 0.845 106 R HN 0.180 nan 8.270 nan 0.000 0.430 107 I N 1.496 121.950 120.570 -0.192 0.000 2.248 107 I HA -0.293 3.877 4.170 0.001 0.000 0.248 107 I C 1.553 177.519 176.117 -0.252 0.000 1.107 107 I CA 1.589 62.786 61.300 -0.171 0.000 1.373 107 I CB -1.601 36.322 38.000 -0.129 0.000 1.055 107 I HN 0.282 nan 8.210 nan 0.000 0.418 108 N N 1.281 119.690 118.700 -0.485 0.000 2.006 108 N HA -0.221 4.519 4.740 0.001 0.000 0.196 108 N C 1.824 177.055 175.510 -0.466 0.000 1.057 108 N CA 1.994 54.556 53.050 -0.815 0.000 0.853 108 N CB -0.227 37.066 38.487 -1.990 0.000 1.051 108 N HN 0.372 nan 8.380 nan 0.000 0.423 109 R N 1.211 121.546 120.500 -0.276 0.000 2.120 109 R HA 0.026 4.367 4.340 0.001 0.000 0.234 109 R C 1.856 178.183 176.300 0.045 0.000 1.123 109 R CA 0.796 56.978 56.100 0.137 0.000 0.975 109 R CB -0.318 30.126 30.300 0.239 0.000 0.866 109 R HN 0.197 nan 8.270 nan 0.000 0.446 110 K N 1.114 121.495 120.400 -0.032 0.000 2.052 110 K HA -0.199 4.121 4.320 0.001 0.000 0.215 110 K C 1.889 178.484 176.600 -0.008 0.000 1.053 110 K CA 1.966 58.239 56.287 -0.024 0.000 0.934 110 K CB -0.257 32.215 32.500 -0.048 0.000 0.717 110 K HN 0.224 nan 8.250 nan 0.000 0.450 111 L N 0.032 121.243 121.223 -0.020 0.000 2.072 111 L HA -0.138 4.202 4.340 0.001 0.000 0.205 111 L C 2.548 179.442 176.870 0.040 0.000 1.079 111 L CA 1.079 55.921 54.840 0.003 0.000 0.752 111 L CB -0.487 41.571 42.059 -0.002 0.000 0.906 111 L HN 0.330 nan 8.230 nan 0.000 0.436 112 E N 0.694 120.951 120.200 0.095 0.000 2.049 112 E HA -0.299 4.052 4.350 0.001 0.000 0.198 112 E C 2.219 178.858 176.600 0.064 0.000 1.007 112 E CA 1.727 58.203 56.400 0.127 0.000 0.809 112 E CB -0.051 29.802 29.700 0.256 0.000 0.749 112 E HN 0.442 nan 8.360 nan 0.000 0.450 113 A N 0.507 123.362 122.820 0.059 0.000 1.845 113 A HA -0.189 4.132 4.320 0.001 0.000 0.215 113 A C 2.128 179.719 177.584 0.012 0.000 1.195 113 A CA 1.406 53.462 52.037 0.032 0.000 0.616 113 A CB -0.829 18.189 19.000 0.030 0.000 0.832 113 A HN 0.323 nan 8.150 nan 0.000 0.443 114 L N -0.322 120.905 121.223 0.007 0.000 2.013 114 L HA -0.194 4.147 4.340 0.001 0.000 0.212 114 L C 2.973 179.836 176.870 -0.012 0.000 1.073 114 L CA 2.140 56.977 54.840 -0.005 0.000 0.753 114 L CB -1.162 40.891 42.059 -0.010 0.000 0.890 114 L HN 0.433 nan 8.230 nan 0.000 0.432 115 A N -1.886 120.929 122.820 -0.009 0.000 1.930 115 A HA -0.172 4.148 4.320 0.001 0.000 0.217 115 A C 2.261 179.828 177.584 -0.030 0.000 1.175 115 A CA 2.039 54.062 52.037 -0.024 0.000 0.627 115 A CB -0.897 18.088 19.000 -0.024 0.000 0.815 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 T N -0.717 113.827 114.554 -0.018 0.000 2.821 116 T HA -0.096 4.254 4.350 0.001 0.000 0.267 116 T C 2.214 176.899 174.700 -0.025 0.000 1.046 116 T CA 1.606 63.693 62.100 -0.022 0.000 1.139 116 T CB -0.261 68.600 68.868 -0.012 0.000 0.871 116 T HN 0.394 nan 8.240 nan 0.000 0.454 117 S N 0.751 116.439 115.700 -0.019 0.000 2.357 117 S HA 0.114 4.585 4.470 0.001 0.000 0.221 117 S C 2.553 177.137 174.600 -0.027 0.000 1.031 117 S CA 0.815 59.003 58.200 -0.019 0.000 0.982 117 S CB -0.554 62.638 63.200 -0.014 0.000 0.853 117 S HN 0.545 nan 8.310 nan 0.000 0.458 118 A N 0.718 123.520 122.820 -0.030 0.000 1.986 118 A HA -0.125 4.195 4.320 0.001 0.000 0.220 118 A C 0.782 178.335 177.584 -0.051 0.000 1.171 118 A CA 1.783 53.797 52.037 -0.038 0.000 0.640 118 A CB -0.630 18.345 19.000 -0.041 0.000 0.811 118 A HN 0.674 nan 8.150 nan 0.000 0.451 119 E N -2.169 117.999 120.200 -0.054 0.000 2.476 119 E HA -0.215 4.135 4.350 0.001 0.000 0.251 119 E C 0.228 176.771 176.600 -0.096 0.000 1.130 119 E CA -0.003 56.354 56.400 -0.070 0.000 0.736 119 E CB -2.267 27.393 29.700 -0.067 0.000 1.298 119 E HN 0.860 nan 8.360 nan 0.000 0.400 120 A N 0.125 122.890 122.820 -0.091 0.000 2.371 120 A HA 0.627 4.948 4.320 0.001 0.000 0.257 120 A C 1.382 178.897 177.584 -0.115 0.000 1.089 120 A CA 0.436 52.405 52.037 -0.113 0.000 0.794 120 A CB 0.830 19.777 19.000 -0.088 0.000 1.029 120 A HN 0.383 nan 8.150 nan 0.000 0.488 121 A N 1.844 124.576 122.820 -0.146 0.000 1.874 121 A HA 0.398 4.719 4.320 0.001 0.000 0.214 121 A C 0.700 178.205 177.584 -0.132 0.000 1.189 121 A CA 1.706 53.660 52.037 -0.140 0.000 0.615 121 A CB -0.282 18.618 19.000 -0.165 0.000 0.830 121 A HN 1.174 nan 8.150 nan 0.000 0.443 122 V N -0.714 119.136 119.914 -0.107 0.000 2.971 122 V HA 0.502 4.623 4.120 0.001 0.000 0.309 122 V C -1.031 175.097 176.094 0.057 0.000 1.130 122 V CA -0.486 61.764 62.300 -0.083 0.000 0.964 122 V CB 1.876 33.553 31.823 -0.244 0.000 1.029 122 V HN 0.290 nan 8.190 nan 0.000 0.427 123 I N 4.181 124.798 120.570 0.079 0.000 2.436 123 I HA 0.653 4.823 4.170 0.001 0.000 0.289 123 I C -1.068 175.168 176.117 0.198 0.000 1.010 123 I CA -0.498 60.850 61.300 0.080 0.000 1.098 123 I CB 1.693 39.697 38.000 0.007 0.000 1.266 123 I HN 0.841 nan 8.210 nan 0.000 0.434 124 Y N 5.274 125.581 120.300 0.011 0.000 2.644 124 Y HA 0.834 5.384 4.550 0.001 0.000 0.338 124 Y C -1.733 174.213 175.900 0.076 0.000 1.119 124 Y CA -1.896 56.240 58.100 0.060 0.000 1.060 124 Y CB 1.271 39.821 38.460 0.151 0.000 1.294 124 Y HN 0.365 nan 8.280 nan 0.000 0.472 125 L N 2.606 123.935 121.223 0.176 0.000 2.406 125 L HA 0.669 5.009 4.340 0.001 0.000 0.270 125 L C -1.741 175.228 176.870 0.166 0.000 0.982 125 L CA -0.588 54.308 54.840 0.094 0.000 0.843 125 L CB 1.038 43.130 42.059 0.056 0.000 1.225 125 L HN 0.689 nan 8.230 nan 0.000 0.412 126 I N 3.735 124.409 120.570 0.172 0.000 2.437 126 I HA 0.396 4.567 4.170 0.001 0.000 0.298 126 I C -0.182 176.047 176.117 0.186 0.000 0.984 126 I CA -0.740 60.682 61.300 0.203 0.000 1.214 126 I CB 1.464 39.613 38.000 0.249 0.000 1.365 126 I HN 0.675 nan 8.210 nan 0.000 0.469 127 D N 4.718 125.189 120.400 0.118 0.000 2.506 127 D HA 0.171 4.812 4.640 0.001 0.000 0.272 127 D C 0.988 177.393 176.300 0.176 0.000 1.214 127 D CA -0.557 53.512 54.000 0.115 0.000 1.067 127 D CB 0.711 41.546 40.800 0.058 0.000 1.117 127 D HN 0.223 nan 8.370 nan 0.000 0.578 128 R N -0.465 120.124 120.500 0.150 0.000 2.152 128 R HA -0.095 4.246 4.340 0.001 0.000 0.232 128 R C 1.734 178.160 176.300 0.209 0.000 1.117 128 R CA 1.349 57.569 56.100 0.200 0.000 0.981 128 R CB -0.753 29.605 30.300 0.095 0.000 0.870 128 R HN 0.664 nan 8.270 nan 0.000 0.451 129 S N -1.751 113.984 115.700 0.057 0.000 2.593 129 S HA 0.106 4.577 4.470 0.001 0.000 0.217 129 S C 1.271 175.748 174.600 -0.204 0.000 0.966 129 S CA 0.770 58.947 58.200 -0.038 0.000 0.914 129 S CB 0.529 63.701 63.200 -0.046 0.000 0.776 129 S HN 0.455 nan 8.310 nan 0.000 0.523 130 G N 0.235 108.827 108.800 -0.347 0.000 2.217 130 G HA2 -0.241 3.720 3.960 0.001 0.000 0.246 130 G HA3 -0.241 3.720 3.960 0.001 0.000 0.246 130 G C 0.076 174.700 174.900 -0.459 0.000 0.990 130 G CA -0.032 44.550 45.100 -0.864 0.000 0.627 130 G HN 0.688 nan 8.290 nan 0.000 0.522 131 V N 1.896 121.668 119.914 -0.237 0.000 2.572 131 V HA 0.541 4.662 4.120 0.001 0.000 0.291 131 V C 1.070 177.159 176.094 -0.008 0.000 1.039 131 V CA 0.244 62.465 62.300 -0.132 0.000 1.055 131 V CB 1.289 33.058 31.823 -0.089 0.000 0.969 131 V HN 1.147 nan 8.190 nan 0.000 0.482 132 A N 4.695 127.574 122.820 0.098 0.000 2.320 132 A HA 0.521 4.841 4.320 0.001 0.000 0.287 132 A C 0.794 178.485 177.584 0.178 0.000 1.181 132 A CA -0.023 52.171 52.037 0.262 0.000 0.831 132 A CB 0.922 20.255 19.000 0.556 0.000 1.102 132 A HN 1.173 nan 8.150 nan 0.000 0.513 133 V N -0.259 119.743 119.914 0.147 0.000 3.263 133 V HA 0.593 4.713 4.120 0.001 0.000 0.248 133 V C 0.775 176.906 176.094 0.062 0.000 1.145 133 V CA 0.889 63.239 62.300 0.084 0.000 1.107 133 V CB -1.042 30.809 31.823 0.047 0.000 0.797 133 V HN 1.432 nan 8.190 nan 0.000 0.467 134 A N -0.507 122.359 122.820 0.078 0.000 2.587 134 A HA 0.979 5.300 4.320 0.001 0.000 0.293 134 A C -0.774 176.864 177.584 0.090 0.000 1.087 134 A CA -0.091 51.953 52.037 0.011 0.000 0.692 134 A CB 1.711 20.657 19.000 -0.090 0.000 1.291 134 A HN 1.680 nan 8.150 nan 0.000 0.407 135 A N 0.021 122.876 122.820 0.060 0.000 2.540 135 A HA 0.631 4.951 4.320 0.001 0.000 0.297 135 A C 0.804 178.461 177.584 0.121 0.000 1.056 135 A CA 0.298 52.414 52.037 0.132 0.000 0.700 135 A CB 0.354 19.444 19.000 0.150 0.000 1.280 135 A HN 2.119 nan 8.150 nan 0.000 0.398 136 S N 1.778 117.530 115.700 0.087 0.000 2.381 136 S HA -0.279 4.192 4.470 0.001 0.000 0.230 136 S C 1.076 175.782 174.600 0.176 0.000 1.052 136 S CA 2.065 60.327 58.200 0.103 0.000 1.068 136 S CB -0.673 62.538 63.200 0.019 0.000 0.918 136 S HN 1.351 nan 8.310 nan 0.000 0.448 137 N N 1.663 120.386 118.700 0.038 0.000 2.375 137 N HA -0.011 4.729 4.740 0.001 0.000 0.220 137 N C 0.928 176.483 175.510 0.075 0.000 1.170 137 N CA 0.049 53.086 53.050 -0.022 0.000 0.833 137 N CB -0.978 37.379 38.487 -0.216 0.000 1.069 137 N HN 0.867 nan 8.380 nan 0.000 0.479 138 W N -0.183 121.086 121.300 -0.051 0.000 2.632 138 W HA 0.022 4.682 4.660 0.000 0.000 0.248 138 W C 0.100 176.611 176.519 -0.012 0.000 1.259 138 W CA 0.142 57.478 57.345 -0.015 0.000 1.288 138 W CB -0.819 28.642 29.460 0.003 0.000 1.136 138 W HN 0.269 nan 8.180 nan 0.000 0.640 139 Q N 0.264 119.854 119.800 -0.351 0.000 2.214 139 Q HA 0.020 4.360 4.340 0.001 0.000 0.229 139 Q C 0.466 176.341 176.000 -0.209 0.000 0.835 139 Q CA 0.033 55.591 55.803 -0.407 0.000 0.953 139 Q CB 0.624 28.983 28.738 -0.632 0.000 1.131 139 Q HN 0.103 nan 8.270 nan 0.000 0.501 140 E N 1.587 121.706 120.200 -0.135 0.000 2.318 140 E HA 0.077 4.427 4.350 0.001 0.000 0.265 140 E C -1.891 174.686 176.600 -0.039 0.000 1.069 140 E CA -1.934 54.417 56.400 -0.081 0.000 0.893 140 E CB 0.414 30.073 29.700 -0.069 0.000 1.076 140 E HN -0.061 nan 8.360 nan 0.000 0.414 141 P HA -0.090 nan 4.420 nan 0.000 0.230 141 P C 0.627 177.952 177.300 0.042 0.000 1.158 141 P CA 1.077 64.181 63.100 0.008 0.000 0.769 141 P CB -0.079 31.624 31.700 0.004 0.000 0.807 142 T N -3.348 111.235 114.554 0.048 0.000 3.330 142 T HA 0.147 4.497 4.350 0.001 0.000 0.249 142 T C 0.680 175.476 174.700 0.160 0.000 0.980 142 T CA -0.428 61.742 62.100 0.116 0.000 0.920 142 T CB -0.938 67.994 68.868 0.106 0.000 1.065 142 T HN -0.032 nan 8.240 nan 0.000 0.588 143 S N 0.887 116.660 115.700 0.123 0.000 2.525 143 S HA 0.172 4.642 4.470 0.001 0.000 0.285 143 S C 0.709 175.514 174.600 0.341 0.000 1.283 143 S CA -0.689 57.602 58.200 0.150 0.000 1.072 143 S CB -0.316 62.971 63.200 0.146 0.000 0.867 143 S HN 0.333 nan 8.310 nan 0.000 0.492 144 F N 3.954 123.928 119.950 0.039 0.000 2.604 144 F HA 0.091 4.619 4.527 0.001 0.000 0.298 144 F C 1.272 177.139 175.800 0.112 0.000 1.131 144 F CA -0.462 57.575 58.000 0.060 0.000 1.457 144 F CB -1.236 37.693 39.000 -0.118 0.000 1.095 144 F HN 0.281 nan 8.300 nan 0.000 0.574 145 V N 0.890 120.975 119.914 0.285 0.000 2.584 145 V HA 0.207 4.328 4.120 0.001 0.000 0.303 145 V C 1.372 177.533 176.094 0.113 0.000 1.035 145 V CA 1.215 63.630 62.300 0.192 0.000 1.172 145 V CB -0.064 31.862 31.823 0.171 0.000 0.896 145 V HN 0.672 nan 8.190 nan 0.000 0.486 146 G N 4.093 112.936 108.800 0.070 0.000 2.179 146 G HA2 -0.250 3.711 3.960 0.001 0.000 0.260 146 G HA3 -0.250 3.711 3.960 0.001 0.000 0.260 146 G C 0.245 175.097 174.900 -0.079 0.000 0.977 146 G CA 0.117 45.218 45.100 0.001 0.000 0.641 146 G HN 0.643 nan 8.290 nan 0.000 0.533 147 N N 1.113 119.737 118.700 -0.126 0.000 2.513 147 N HA 0.407 5.148 4.740 0.001 0.000 0.268 147 N C -0.470 174.691 175.510 -0.582 0.000 1.180 147 N CA -0.111 52.706 53.050 -0.389 0.000 0.948 147 N CB 1.079 39.229 38.487 -0.563 0.000 1.083 147 N HN 0.329 nan 8.380 nan 0.000 0.455 148 D N 1.314 121.365 120.400 -0.582 0.000 2.339 148 D HA 0.096 4.736 4.640 0.001 0.000 0.241 148 D C -0.541 175.320 176.300 -0.732 0.000 1.183 148 D CA -0.029 53.658 54.000 -0.521 0.000 0.859 148 D CB 0.115 40.733 40.800 -0.302 0.000 1.067 148 D HN 0.382 nan 8.370 nan 0.000 0.484 149 Y N 2.474 122.611 120.300 -0.272 0.000 2.720 149 Y HA 0.359 4.910 4.550 0.001 0.000 0.277 149 Y C 1.787 177.376 175.900 -0.518 0.000 1.144 149 Y CA -0.436 57.486 58.100 -0.297 0.000 1.221 149 Y CB 0.032 38.410 38.460 -0.136 0.000 1.163 149 Y HN 0.540 nan 8.280 nan 0.000 0.537 150 A N -0.366 122.115 122.820 -0.565 0.000 2.032 150 A HA -0.169 4.152 4.320 0.001 0.000 0.221 150 A C 1.092 178.249 177.584 -0.711 0.000 1.165 150 A CA 1.823 53.336 52.037 -0.874 0.000 0.645 150 A CB -0.685 17.661 19.000 -1.089 0.000 0.807 150 A HN 0.461 nan 8.150 nan 0.000 0.453 151 F N -1.137 118.775 119.950 -0.063 0.000 2.688 151 F HA 0.300 4.827 4.527 0.001 0.000 0.310 151 F C 0.733 176.470 175.800 -0.106 0.000 1.098 151 F CA -0.789 57.188 58.000 -0.037 0.000 1.228 151 F CB 0.276 39.247 39.000 -0.047 0.000 1.042 151 F HN -0.121 nan 8.300 nan 0.000 0.557 152 R N 1.361 121.810 120.500 -0.085 0.000 2.643 152 R HA 0.040 4.381 4.340 0.001 0.000 0.270 152 R C 0.898 176.986 176.300 -0.353 0.000 1.061 152 R CA 0.063 55.945 56.100 -0.363 0.000 1.107 152 R CB 0.376 30.143 30.300 -0.888 0.000 0.999 152 R HN 0.139 nan 8.270 nan 0.000 0.460 153 D N 1.755 121.886 120.400 -0.447 0.000 2.117 153 D HA -0.164 4.477 4.640 0.001 0.000 0.198 153 D C 1.824 177.979 176.300 -0.242 0.000 0.982 153 D CA 1.609 55.400 54.000 -0.349 0.000 0.828 153 D CB -0.147 40.322 40.800 -0.551 0.000 0.967 153 D HN 0.678 nan 8.370 nan 0.000 0.464 154 Y N -0.398 119.805 120.300 -0.163 0.000 2.207 154 Y HA -0.199 4.352 4.550 0.001 0.000 0.287 154 Y C 2.308 178.227 175.900 0.031 0.000 1.156 154 Y CA 0.704 58.796 58.100 -0.014 0.000 1.182 154 Y CB -0.958 37.536 38.460 0.057 0.000 0.979 154 Y HN -0.105 nan 8.280 nan 0.000 0.521 155 F N 1.584 121.441 119.950 -0.155 0.000 2.039 155 F HA -0.039 4.488 4.527 0.001 0.000 0.294 155 F C 2.627 178.388 175.800 -0.065 0.000 1.130 155 F CA 1.555 59.525 58.000 -0.050 0.000 1.189 155 F CB -0.564 38.364 39.000 -0.121 0.000 0.983 155 F HN -0.160 nan 8.300 nan 0.000 0.471 156 R N 0.140 120.609 120.500 -0.052 0.000 2.103 156 R HA -0.170 4.171 4.340 0.001 0.000 0.242 156 R C 2.295 178.501 176.300 -0.157 0.000 1.142 156 R CA 2.062 58.085 56.100 -0.127 0.000 0.960 156 R CB -0.541 29.764 30.300 0.009 0.000 0.858 156 R HN 0.394 nan 8.270 nan 0.000 0.439 157 L N -0.958 120.206 121.223 -0.099 0.000 2.095 157 L HA -0.012 4.329 4.340 0.001 0.000 0.204 157 L C 2.482 179.304 176.870 -0.080 0.000 1.080 157 L CA 0.918 55.720 54.840 -0.063 0.000 0.759 157 L CB -0.528 41.524 42.059 -0.011 0.000 0.914 157 L HN 0.260 nan 8.230 nan 0.000 0.439 158 A N -0.210 122.557 122.820 -0.087 0.000 2.024 158 A HA -0.135 4.186 4.320 0.001 0.000 0.220 158 A C 2.308 179.784 177.584 -0.179 0.000 1.164 158 A CA 1.521 53.498 52.037 -0.100 0.000 0.643 158 A CB -0.635 18.325 19.000 -0.067 0.000 0.806 158 A HN 0.226 nan 8.150 nan 0.000 0.451 159 V N -0.365 119.370 119.914 -0.298 0.000 2.323 159 V HA -0.172 3.949 4.120 0.001 0.000 0.244 159 V C 2.622 178.618 176.094 -0.163 0.000 1.041 159 V CA 2.120 64.240 62.300 -0.300 0.000 1.025 159 V CB -0.642 30.913 31.823 -0.446 0.000 0.656 159 V HN 0.695 nan 8.190 nan 0.000 0.451 160 R N -0.309 120.113 120.500 -0.130 0.000 2.127 160 R HA -0.086 4.255 4.340 0.001 0.000 0.217 160 R C 1.435 177.703 176.300 -0.054 0.000 1.074 160 R CA 1.549 57.603 56.100 -0.076 0.000 0.991 160 R CB 0.035 30.302 30.300 -0.054 0.000 0.895 160 R HN 0.458 nan 8.270 nan 0.000 0.450 161 D N -1.902 118.467 120.400 -0.053 0.000 2.423 161 D HA 0.200 4.840 4.640 0.001 0.000 0.208 161 D C 1.053 177.334 176.300 -0.031 0.000 1.068 161 D CA 1.000 54.981 54.000 -0.031 0.000 0.860 161 D CB 1.238 42.029 40.800 -0.016 0.000 0.992 161 D HN 0.442 nan 8.370 nan 0.000 0.504 162 G N 0.574 109.347 108.800 -0.046 0.000 2.399 162 G HA2 -0.233 3.728 3.960 0.001 0.000 0.216 162 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 162 G C 0.384 175.264 174.900 -0.032 0.000 1.096 162 G CA 0.475 45.551 45.100 -0.039 0.000 0.650 162 G HN 0.300 nan 8.290 nan 0.000 0.512 163 M N -0.655 118.934 119.600 -0.019 0.000 2.779 163 M HA 0.896 5.376 4.480 0.001 0.000 0.277 163 M C -0.873 175.438 176.300 0.018 0.000 1.284 163 M CA -0.258 55.040 55.300 -0.003 0.000 0.801 163 M CB 1.290 33.889 32.600 -0.001 0.000 1.712 163 M HN 2.064 nan 8.290 nan 0.000 0.453 164 A N 0.787 123.636 122.820 0.048 0.000 2.580 164 A HA 0.615 4.936 4.320 0.001 0.000 0.301 164 A C -1.879 175.786 177.584 0.136 0.000 1.054 164 A CA -0.675 51.419 52.037 0.095 0.000 0.751 164 A CB 1.214 20.279 19.000 0.108 0.000 1.275 164 A HN 0.854 nan 8.150 nan 0.000 0.403 165 E N 0.931 121.230 120.200 0.166 0.000 2.191 165 E HA 0.519 4.869 4.350 0.001 0.000 0.263 165 E C -1.461 175.355 176.600 0.361 0.000 0.881 165 E CA -0.512 56.017 56.400 0.215 0.000 0.757 165 E CB 2.115 31.871 29.700 0.093 0.000 1.147 165 E HN 0.671 nan 8.360 nan 0.000 0.414 166 H N 2.368 121.654 119.070 0.359 0.000 2.782 166 H HA 0.338 4.895 4.556 0.001 0.000 0.347 166 H C -1.945 173.740 175.328 0.595 0.000 1.038 166 H CA -0.674 55.635 56.048 0.436 0.000 1.255 166 H CB 0.762 30.747 29.762 0.372 0.000 1.623 166 H HN 0.410 nan 8.280 nan 0.000 0.525 167 F N 4.303 124.274 119.950 0.034 0.000 2.408 167 F HA 0.725 5.252 4.527 0.001 0.000 0.344 167 F C -0.550 175.252 175.800 0.005 0.000 1.112 167 F CA 0.462 58.582 58.000 0.201 0.000 1.096 167 F CB 0.802 39.963 39.000 0.268 0.000 1.129 167 F HN 0.773 nan 8.300 nan 0.000 0.486 168 A N 5.790 128.585 122.820 -0.041 0.000 2.597 168 A HA 0.559 4.879 4.320 0.001 0.000 0.292 168 A C -1.451 176.189 177.584 0.094 0.000 1.057 168 A CA -0.991 51.108 52.037 0.103 0.000 0.674 168 A CB 1.145 20.291 19.000 0.244 0.000 1.278 168 A HN 0.521 nan 8.150 nan 0.000 0.416 169 M N 1.858 121.503 119.600 0.075 0.000 2.200 169 M HA 0.288 4.768 4.480 0.001 0.000 0.355 169 M C 1.208 177.600 176.300 0.153 0.000 1.283 169 M CA 0.062 55.386 55.300 0.040 0.000 1.124 169 M CB -0.121 32.411 32.600 -0.114 0.000 1.625 169 M HN 1.162 nan 8.290 nan 0.000 0.463 170 G N 3.117 112.026 108.800 0.182 0.000 2.227 170 G HA2 -0.013 3.948 3.960 0.001 0.000 0.250 170 G HA3 -0.013 3.948 3.960 0.001 0.000 0.250 170 G C 0.742 175.715 174.900 0.122 0.000 0.910 170 G CA -0.119 45.101 45.100 0.201 0.000 0.922 170 G HN 0.875 nan 8.290 nan 0.000 0.385 171 T N 1.583 116.198 114.554 0.102 0.000 3.067 171 T HA 0.007 4.357 4.350 0.001 0.000 0.261 171 T C 2.092 176.824 174.700 0.054 0.000 1.110 171 T CA 0.951 63.091 62.100 0.066 0.000 1.113 171 T CB 0.245 69.141 68.868 0.047 0.000 0.917 171 T HN 0.294 nan 8.240 nan 0.000 0.499 172 V N 1.060 121.010 119.914 0.059 0.000 3.572 172 V HA 0.051 4.172 4.120 0.001 0.000 0.260 172 V C 2.468 178.609 176.094 0.078 0.000 1.324 172 V CA 0.827 63.166 62.300 0.066 0.000 1.068 172 V CB 0.283 32.149 31.823 0.072 0.000 0.837 172 V HN 0.497 nan 8.190 nan 0.000 0.450 173 S N -0.489 115.267 115.700 0.093 0.000 2.377 173 S HA -0.057 4.413 4.470 0.001 0.000 0.223 173 S C 1.177 175.804 174.600 0.044 0.000 1.030 173 S CA 0.429 58.675 58.200 0.077 0.000 0.970 173 S CB -0.159 63.096 63.200 0.091 0.000 0.830 173 S HN 0.304 nan 8.310 nan 0.000 0.473 174 K N 0.568 120.987 120.400 0.031 0.000 3.160 174 K HA -0.107 4.213 4.320 0.001 0.000 0.280 174 K C -0.658 175.919 176.600 -0.040 0.000 1.154 174 K CA 0.594 56.861 56.287 -0.032 0.000 0.822 174 K CB -2.008 30.476 32.500 -0.027 0.000 1.239 174 K HN 0.558 nan 8.250 nan 0.000 0.489 175 R N 1.050 121.550 120.500 0.000 0.000 2.198 175 R HA 0.205 4.545 4.340 0.001 0.000 0.339 175 R C -2.204 174.078 176.300 -0.029 0.000 1.020 175 R CA -1.791 54.301 56.100 -0.012 0.000 0.864 175 R CB 0.943 31.239 30.300 -0.007 0.000 1.105 175 R HN -0.071 nan 8.270 nan 0.000 0.463 176 P HA 0.196 nan 4.420 nan 0.000 0.271 176 P C -0.198 176.968 177.300 -0.224 0.000 1.218 176 P CA -0.055 62.979 63.100 -0.111 0.000 0.780 176 P CB 1.317 33.050 31.700 0.054 0.000 0.901 177 G N 0.930 109.372 108.800 -0.597 0.000 2.441 177 G HA2 0.409 4.370 3.960 0.001 0.000 0.294 177 G HA3 0.409 4.370 3.960 0.001 0.000 0.294 177 G C -2.265 172.408 174.900 -0.378 0.000 1.393 177 G CA -0.575 44.305 45.100 -0.367 0.000 0.796 177 G HN 0.517 nan 8.290 nan 0.000 0.494 178 L N 0.213 121.522 121.223 0.144 0.000 2.289 178 L HA 0.741 5.082 4.340 0.001 0.000 0.285 178 L C -1.231 175.630 176.870 -0.015 0.000 1.049 178 L CA -1.082 53.980 54.840 0.371 0.000 0.804 178 L CB 0.743 43.211 42.059 0.682 0.000 1.195 178 L HN 0.481 nan 8.230 nan 0.000 0.428 179 Y N 5.721 126.113 120.300 0.154 0.000 2.356 179 Y HA 0.494 5.045 4.550 0.001 0.000 0.334 179 Y C -0.074 175.840 175.900 0.023 0.000 0.958 179 Y CA -0.442 57.643 58.100 -0.024 0.000 1.196 179 Y CB 1.100 39.453 38.460 -0.179 0.000 1.137 179 Y HN 0.380 nan 8.280 nan 0.000 0.485 180 I N 4.354 124.969 120.570 0.074 0.000 2.330 180 I HA 0.309 4.480 4.170 0.001 0.000 0.286 180 I C -0.325 175.797 176.117 0.008 0.000 1.025 180 I CA -0.322 61.009 61.300 0.051 0.000 1.197 180 I CB 0.714 38.719 38.000 0.008 0.000 1.358 180 I HN 0.554 nan 8.210 nan 0.000 0.467 181 S N 6.994 122.720 115.700 0.044 0.000 2.566 181 S HA 0.726 5.197 4.470 0.001 0.000 0.298 181 S C -0.551 174.054 174.600 0.009 0.000 1.083 181 S CA -0.984 57.227 58.200 0.019 0.000 0.978 181 S CB 2.749 66.007 63.200 0.096 0.000 1.073 181 S HN 0.461 nan 8.310 nan 0.000 0.491 182 R N 0.936 121.428 120.500 -0.012 0.000 2.604 182 R HA 0.393 4.733 4.340 0.001 0.000 0.281 182 R C -0.923 175.360 176.300 -0.029 0.000 1.020 182 R CA -0.603 55.485 56.100 -0.021 0.000 0.899 182 R CB 2.166 32.452 30.300 -0.023 0.000 1.205 182 R HN 0.881 nan 8.270 nan 0.000 0.450 183 R N 1.920 122.395 120.500 -0.041 0.000 2.347 183 R HA 0.209 4.549 4.340 0.001 0.000 0.304 183 R C -0.421 175.860 176.300 -0.032 0.000 1.072 183 R CA -0.258 55.810 56.100 -0.053 0.000 0.980 183 R CB 0.641 30.900 30.300 -0.069 0.000 0.986 183 R HN 0.275 nan 8.270 nan 0.000 0.448 184 V N 5.493 125.394 119.914 -0.022 0.000 2.387 184 V HA 0.072 4.193 4.120 0.001 0.000 0.260 184 V C 0.158 176.243 176.094 -0.015 0.000 1.054 184 V CA -0.336 61.957 62.300 -0.012 0.000 0.967 184 V CB 0.586 32.410 31.823 0.001 0.000 1.036 184 V HN 0.763 nan 8.190 nan 0.000 0.481 185 D N 3.413 123.803 120.400 -0.017 0.000 2.329 185 D HA 0.610 5.250 4.640 0.001 0.000 0.246 185 D C 0.447 176.741 176.300 -0.010 0.000 1.111 185 D CA 0.314 54.304 54.000 -0.016 0.000 0.941 185 D CB 2.357 43.147 40.800 -0.017 0.000 1.169 185 D HN 0.667 nan 8.370 nan 0.000 0.441 186 G N -0.191 108.604 108.800 -0.009 0.000 3.086 186 G HA2 0.608 4.569 3.960 0.001 0.000 0.282 186 G HA3 0.608 4.569 3.960 0.001 0.000 0.282 186 G C -2.817 172.079 174.900 -0.006 0.000 1.343 186 G CA -0.854 44.243 45.100 -0.006 0.000 0.895 186 G HN 0.254 nan 8.290 nan 0.000 0.557 187 P HA 0.463 nan 4.420 nan 0.000 0.281 187 P C 0.723 178.021 177.300 -0.003 0.000 1.249 187 P CA 0.920 64.017 63.100 -0.004 0.000 0.810 187 P CB 1.392 33.090 31.700 -0.003 0.000 1.008 188 G N -0.215 108.583 108.800 -0.004 0.000 2.225 188 G HA2 0.108 4.069 3.960 0.001 0.000 0.254 188 G HA3 0.108 4.069 3.960 0.001 0.000 0.254 188 G C 0.494 175.391 174.900 -0.004 0.000 0.988 188 G CA 0.274 45.373 45.100 -0.003 0.000 0.625 188 G HN 1.139 nan 8.290 nan 0.000 0.527 189 G N -1.165 107.631 108.800 -0.007 0.000 2.318 189 G HA2 0.402 4.363 3.960 0.001 0.000 0.367 189 G HA3 0.402 4.363 3.960 0.001 0.000 0.367 189 G C -3.021 171.871 174.900 -0.013 0.000 1.260 189 G CA 0.087 45.181 45.100 -0.011 0.000 1.055 189 G HN 0.810 nan 8.290 nan 0.000 0.484 190 P HA 0.520 nan 4.420 nan 0.000 0.275 190 P C 0.687 177.984 177.300 -0.004 0.000 1.227 190 P CA -0.269 62.816 63.100 -0.024 0.000 0.781 190 P CB 0.650 32.318 31.700 -0.052 0.000 0.906 191 L N 0.779 122.005 121.223 0.004 0.000 2.575 191 L HA 0.465 4.805 4.340 0.001 0.000 0.228 191 L C 1.225 178.125 176.870 0.050 0.000 1.075 191 L CA 0.389 55.242 54.840 0.022 0.000 0.867 191 L CB -0.081 41.987 42.059 0.015 0.000 1.097 191 L HN 0.604 nan 8.230 nan 0.000 0.485 192 G N -0.663 108.166 108.800 0.048 0.000 2.325 192 G HA2 0.429 4.389 3.960 0.001 0.000 0.295 192 G HA3 0.429 4.389 3.960 0.001 0.000 0.295 192 G C -1.999 172.945 174.900 0.073 0.000 1.274 192 G CA -0.454 44.713 45.100 0.113 0.000 0.857 192 G HN -0.304 nan 8.290 nan 0.000 0.499 193 V N 0.216 120.218 119.914 0.147 0.000 2.789 193 V HA 0.713 4.834 4.120 0.001 0.000 0.311 193 V C -0.754 175.375 176.094 0.058 0.000 1.073 193 V CA -0.678 61.672 62.300 0.083 0.000 0.921 193 V CB 1.758 33.649 31.823 0.113 0.000 1.009 193 V HN 0.937 nan 8.190 nan 0.000 0.426 194 I N 4.016 124.580 120.570 -0.010 0.000 2.493 194 I HA 0.783 4.954 4.170 0.001 0.000 0.298 194 I C -0.866 175.167 176.117 -0.139 0.000 0.998 194 I CA -0.133 61.126 61.300 -0.068 0.000 1.137 194 I CB 1.798 39.770 38.000 -0.046 0.000 1.310 194 I HN 0.393 nan 8.210 nan 0.000 0.445 195 V N 6.858 126.595 119.914 -0.295 0.000 2.638 195 V HA 0.846 4.966 4.120 0.001 0.000 0.306 195 V C -0.359 175.547 176.094 -0.315 0.000 1.052 195 V CA -0.567 61.493 62.300 -0.401 0.000 0.885 195 V CB 1.377 32.657 31.823 -0.904 0.000 0.999 195 V HN 0.921 nan 8.190 nan 0.000 0.424 196 A N 3.991 126.708 122.820 -0.173 0.000 2.318 196 A HA 0.766 5.087 4.320 0.001 0.000 0.317 196 A C -0.498 177.016 177.584 -0.117 0.000 1.159 196 A CA -0.692 51.280 52.037 -0.108 0.000 0.799 196 A CB 1.195 20.145 19.000 -0.083 0.000 1.194 196 A HN 0.791 nan 8.150 nan 0.000 0.479 197 K N 3.716 124.046 120.400 -0.117 0.000 2.213 197 K HA 0.526 4.847 4.320 0.001 0.000 0.270 197 K C -1.378 175.053 176.600 -0.282 0.000 1.002 197 K CA -0.476 55.637 56.287 -0.289 0.000 0.868 197 K CB 0.902 33.161 32.500 -0.402 0.000 1.093 197 K HN 0.720 nan 8.250 nan 0.000 0.454 198 L N 4.171 125.192 121.223 -0.336 0.000 2.275 198 L HA 0.337 4.677 4.340 0.001 0.000 0.288 198 L C -0.535 175.955 176.870 -0.633 0.000 1.046 198 L CA -0.318 54.267 54.840 -0.425 0.000 0.805 198 L CB 1.360 43.182 42.059 -0.394 0.000 1.193 198 L HN 0.850 nan 8.230 nan 0.000 0.426 199 E N 2.695 122.543 120.200 -0.586 0.000 2.232 199 E HA 0.311 4.662 4.350 0.001 0.000 0.264 199 E C -0.856 175.344 176.600 -0.667 0.000 0.973 199 E CA -0.401 55.689 56.400 -0.517 0.000 0.849 199 E CB 1.628 31.175 29.700 -0.254 0.000 1.198 199 E HN 0.489 nan 8.360 nan 0.000 0.407 200 F N 0.465 120.396 119.950 -0.031 0.000 2.735 200 F HA 0.192 4.719 4.527 0.000 0.000 0.304 200 F C 0.678 176.406 175.800 -0.118 0.000 1.119 200 F CA -0.233 57.727 58.000 -0.066 0.000 1.280 200 F CB 0.497 39.473 39.000 -0.041 0.000 0.994 200 F HN 0.391 nan 8.300 nan 0.000 0.520 201 D N 0.423 120.833 120.400 0.016 0.000 2.144 201 D HA -0.117 4.524 4.640 0.001 0.000 0.199 201 D C 2.503 178.777 176.300 -0.044 0.000 0.984 201 D CA 1.607 55.600 54.000 -0.012 0.000 0.834 201 D CB -0.268 40.517 40.800 -0.025 0.000 0.955 201 D HN 0.340 nan 8.370 nan 0.000 0.465 202 G N 0.315 109.077 108.800 -0.062 0.000 2.404 202 G HA2 -0.189 3.771 3.960 0.001 0.000 0.215 202 G HA3 -0.189 3.771 3.960 0.001 0.000 0.215 202 G C 1.735 176.564 174.900 -0.118 0.000 1.174 202 G CA 0.909 45.966 45.100 -0.072 0.000 0.780 202 G HN 0.250 nan 8.290 nan 0.000 0.537 203 V N 0.892 120.702 119.914 -0.172 0.000 2.490 203 V HA -0.175 3.946 4.120 0.001 0.000 0.250 203 V C 2.501 178.244 176.094 -0.585 0.000 1.061 203 V CA 2.097 64.149 62.300 -0.413 0.000 1.064 203 V CB -0.669 30.840 31.823 -0.523 0.000 0.670 203 V HN 0.449 nan 8.190 nan 0.000 0.461 204 E N 0.628 120.639 120.200 -0.315 0.000 2.150 204 E HA -0.090 4.260 4.350 0.001 0.000 0.193 204 E C 2.306 178.892 176.600 -0.024 0.000 0.985 204 E CA 1.160 57.462 56.400 -0.164 0.000 0.814 204 E CB -0.255 29.413 29.700 -0.055 0.000 0.752 204 E HN 0.643 nan 8.360 nan 0.000 0.466 205 A N 1.413 124.209 122.820 -0.041 0.000 1.930 205 A HA -0.145 4.175 4.320 0.001 0.000 0.215 205 A C 1.581 179.194 177.584 0.048 0.000 1.176 205 A CA 1.111 53.154 52.037 0.011 0.000 0.632 205 A CB -0.113 18.884 19.000 -0.004 0.000 0.819 205 A HN 0.046 nan 8.150 nan 0.000 0.445 206 D N -0.478 119.935 120.400 0.022 0.000 2.116 206 D HA -0.199 4.442 4.640 0.001 0.000 0.193 206 D C 1.638 178.100 176.300 0.270 0.000 0.998 206 D CA 1.230 55.295 54.000 0.109 0.000 0.836 206 D CB -0.397 40.462 40.800 0.099 0.000 0.951 206 D HN 0.634 nan 8.370 nan 0.000 0.449 207 W N 1.357 122.664 121.300 0.012 0.000 2.333 207 W HA -0.107 4.553 4.660 -0.000 0.000 0.316 207 W C 2.613 179.128 176.519 -0.007 0.000 1.215 207 W CA 0.372 57.717 57.345 0.001 0.000 1.278 207 W CB -1.457 28.001 29.460 -0.003 0.000 1.154 207 W HN 0.146 nan 8.180 nan 0.000 0.486 208 Q N -0.147 119.784 119.800 0.219 0.000 2.118 208 Q HA -0.244 4.097 4.340 0.001 0.000 0.211 208 Q C 2.365 178.414 176.000 0.082 0.000 0.998 208 Q CA 3.003 58.869 55.803 0.105 0.000 0.872 208 Q CB -0.694 28.081 28.738 0.061 0.000 0.925 208 Q HN 0.198 nan 8.270 nan 0.000 0.414 209 A N -0.084 122.790 122.820 0.091 0.000 2.024 209 A HA -0.225 4.095 4.320 0.001 0.000 0.220 209 A C 2.120 179.740 177.584 0.060 0.000 1.164 209 A CA 1.845 53.922 52.037 0.067 0.000 0.643 209 A CB -0.752 18.288 19.000 0.067 0.000 0.806 209 A HN 0.560 nan 8.150 nan 0.000 0.451 210 S N -1.522 114.222 115.700 0.074 0.000 2.428 210 S HA 0.270 4.740 4.470 0.001 0.000 0.230 210 S C 1.546 176.158 174.600 0.020 0.000 1.014 210 S CA 1.182 59.406 58.200 0.040 0.000 0.957 210 S CB -0.754 62.456 63.200 0.016 0.000 0.784 210 S HN 2.008 nan 8.310 nan 0.000 0.499 211 G N 0.867 109.684 108.800 0.027 0.000 2.182 211 G HA2 -0.231 3.729 3.960 0.001 0.000 0.248 211 G HA3 -0.231 3.729 3.960 0.001 0.000 0.248 211 G C -0.198 174.726 174.900 0.039 0.000 1.042 211 G CA 0.248 45.366 45.100 0.029 0.000 0.775 211 G HN 0.609 nan 8.290 nan 0.000 0.501 212 K N 0.424 120.838 120.400 0.024 0.000 2.740 212 K HA 0.335 4.656 4.320 0.001 0.000 0.246 212 K C -2.852 173.736 176.600 -0.020 0.000 1.021 212 K CA -1.857 54.449 56.287 0.032 0.000 1.021 212 K CB 2.614 35.097 32.500 -0.029 0.000 1.233 212 K HN -0.005 nan 8.250 nan 0.000 0.497 213 P HA -0.022 nan 4.420 nan 0.000 0.265 213 P C -1.137 176.114 177.300 -0.081 0.000 1.187 213 P CA 0.125 63.210 63.100 -0.025 0.000 0.766 213 P CB 0.824 32.484 31.700 -0.066 0.000 0.820 214 A N 3.117 125.874 122.820 -0.105 0.000 2.572 214 A HA 0.805 5.125 4.320 0.001 0.000 0.295 214 A C -1.710 175.804 177.584 -0.118 0.000 1.072 214 A CA -0.513 51.290 52.037 -0.390 0.000 0.691 214 A CB 1.177 19.692 19.000 -0.808 0.000 1.291 214 A HN 0.562 nan 8.150 nan 0.000 0.404 215 Y N -1.681 118.600 120.300 -0.031 0.000 2.609 215 Y HA 0.727 5.278 4.550 0.001 0.000 0.336 215 Y C -1.069 174.823 175.900 -0.012 0.000 1.129 215 Y CA -1.557 56.586 58.100 0.071 0.000 1.040 215 Y CB 1.049 39.569 38.460 0.101 0.000 1.310 215 Y HN 0.477 nan 8.280 nan 0.000 0.460 216 V N 1.613 121.565 119.914 0.064 0.000 2.495 216 V HA 0.675 4.795 4.120 0.001 0.000 0.298 216 V C -0.366 175.596 176.094 -0.221 0.000 1.031 216 V CA -0.580 61.640 62.300 -0.133 0.000 0.871 216 V CB 1.522 33.145 31.823 -0.332 0.000 0.988 216 V HN 0.943 nan 8.190 nan 0.000 0.432 217 T N 0.099 114.579 114.554 -0.123 0.000 2.824 217 T HA 0.565 4.915 4.350 0.001 0.000 0.280 217 T C -0.228 174.390 174.700 -0.137 0.000 0.995 217 T CA -0.815 61.210 62.100 -0.125 0.000 1.009 217 T CB 1.800 70.675 68.868 0.011 0.000 0.955 217 T HN 0.780 nan 8.240 nan 0.000 0.452 218 D N 1.938 122.258 120.400 -0.133 0.000 2.249 218 D HA 0.059 4.699 4.640 0.001 0.000 0.269 218 D C 1.378 177.742 176.300 0.106 0.000 1.220 218 D CA -0.596 53.450 54.000 0.077 0.000 1.016 218 D CB 0.424 41.316 40.800 0.153 0.000 1.133 218 D HN 0.706 nan 8.370 nan 0.000 0.533 219 R N -1.511 119.069 120.500 0.133 0.000 2.300 219 R HA 0.267 4.608 4.340 0.001 0.000 0.199 219 R C 1.849 178.193 176.300 0.073 0.000 0.920 219 R CA -0.026 56.133 56.100 0.099 0.000 1.046 219 R CB -0.130 30.231 30.300 0.102 0.000 0.984 219 R HN 0.173 nan 8.270 nan 0.000 0.493 220 R N 0.594 121.138 120.500 0.074 0.000 2.240 220 R HA 0.097 4.437 4.340 0.001 0.000 0.203 220 R C 0.676 176.998 176.300 0.037 0.000 1.011 220 R CA 0.830 56.966 56.100 0.059 0.000 1.007 220 R CB 0.306 30.651 30.300 0.074 0.000 0.911 220 R HN 0.564 nan 8.270 nan 0.000 0.468 221 G N 0.970 109.788 108.800 0.031 0.000 2.159 221 G HA2 -0.222 3.739 3.960 0.001 0.000 0.227 221 G HA3 -0.222 3.739 3.960 0.001 0.000 0.227 221 G C 0.149 175.041 174.900 -0.014 0.000 0.986 221 G CA -0.355 44.750 45.100 0.008 0.000 0.651 221 G HN 0.181 nan 8.290 nan 0.000 0.523 222 I N 1.572 122.144 120.570 0.003 0.000 2.365 222 I HA 0.366 4.536 4.170 0.001 0.000 0.291 222 I C 1.017 177.105 176.117 -0.049 0.000 1.004 222 I CA -1.150 60.157 61.300 0.011 0.000 1.311 222 I CB 1.625 39.686 38.000 0.101 0.000 1.401 222 I HN -0.139 nan 8.210 nan 0.000 0.491 223 V N 7.378 127.236 119.914 -0.093 0.000 2.529 223 V HA 0.003 4.123 4.120 0.001 0.000 0.292 223 V C 0.985 176.917 176.094 -0.271 0.000 1.028 223 V CA 0.429 62.631 62.300 -0.164 0.000 1.074 223 V CB 0.559 32.263 31.823 -0.198 0.000 0.958 223 V HN 0.677 nan 8.190 nan 0.000 0.481 224 L N 4.835 125.782 121.223 -0.461 0.000 2.515 224 L HA 0.429 4.770 4.340 0.001 0.000 0.202 224 L C 0.392 176.864 176.870 -0.664 0.000 1.056 224 L CA 0.382 54.783 54.840 -0.733 0.000 0.847 224 L CB 0.322 41.430 42.059 -1.585 0.000 1.131 224 L HN 0.417 nan 8.230 nan 0.000 0.484 225 I N 0.120 120.296 120.570 -0.657 0.000 2.378 225 I HA 0.366 4.536 4.170 0.001 0.000 0.291 225 I C -0.373 175.705 176.117 -0.065 0.000 0.992 225 I CA -0.138 60.911 61.300 -0.418 0.000 1.154 225 I CB 2.010 39.588 38.000 -0.702 0.000 1.315 225 I HN -0.083 nan 8.210 nan 0.000 0.448 226 T N 2.127 116.706 114.554 0.042 0.000 2.982 226 T HA 0.144 4.494 4.350 0.001 0.000 0.321 226 T C 0.716 175.534 174.700 0.196 0.000 1.229 226 T CA -0.241 61.984 62.100 0.208 0.000 1.044 226 T CB 1.676 70.641 68.868 0.161 0.000 1.184 226 T HN 0.681 nan 8.240 nan 0.000 0.477 227 S N 3.997 119.869 115.700 0.286 0.000 2.453 227 S HA 0.192 4.662 4.470 0.001 0.000 0.231 227 S C 0.651 175.262 174.600 0.018 0.000 1.005 227 S CA 0.259 58.582 58.200 0.205 0.000 0.949 227 S CB -0.401 62.933 63.200 0.224 0.000 0.774 227 S HN 0.633 nan 8.310 nan 0.000 0.510 228 L N 2.579 123.751 121.223 -0.085 0.000 2.301 228 L HA 0.389 4.729 4.340 0.001 0.000 0.278 228 L C -1.647 175.117 176.870 -0.178 0.000 1.022 228 L CA -2.121 52.545 54.840 -0.291 0.000 0.854 228 L CB 1.867 43.425 42.059 -0.834 0.000 1.226 228 L HN 0.072 nan 8.230 nan 0.000 0.429 229 P HA -0.141 nan 4.420 nan 0.000 0.216 229 P C 1.062 178.366 177.300 0.007 0.000 1.150 229 P CA 1.068 64.147 63.100 -0.035 0.000 0.837 229 P CB 0.252 31.940 31.700 -0.021 0.000 0.786 230 S N -2.552 113.153 115.700 0.009 0.000 2.603 230 S HA -0.041 4.429 4.470 0.001 0.000 0.229 230 S C 1.047 175.836 174.600 0.315 0.000 0.972 230 S CA 0.124 58.398 58.200 0.122 0.000 0.935 230 S CB -0.909 62.355 63.200 0.106 0.000 0.769 230 S HN 0.184 nan 8.310 nan 0.000 0.536 231 W N 2.092 123.339 121.300 -0.087 0.000 3.211 231 W HA 0.408 5.068 4.660 0.001 0.000 0.292 231 W C 0.942 177.335 176.519 -0.210 0.000 1.268 231 W CA -1.799 55.450 57.345 -0.160 0.000 1.702 231 W CB -0.475 28.862 29.460 -0.206 0.000 1.092 231 W HN 0.146 nan 8.180 nan 0.000 0.643 232 R N 1.096 121.584 120.500 -0.020 0.000 2.504 232 R HA -0.030 4.310 4.340 0.001 0.000 0.291 232 R C 0.087 176.194 176.300 -0.321 0.000 0.974 232 R CA 0.679 56.551 56.100 -0.379 0.000 1.077 232 R CB -0.324 29.657 30.300 -0.532 0.000 0.926 232 R HN 0.025 nan 8.270 nan 0.000 0.407 233 F N -0.450 119.550 119.950 0.083 0.000 2.953 233 F HA -0.295 4.232 4.527 0.001 0.000 0.292 233 F C 0.153 175.945 175.800 -0.015 0.000 0.747 233 F CA 0.299 58.341 58.000 0.069 0.000 1.222 233 F CB -1.643 37.469 39.000 0.186 0.000 1.457 233 F HN 0.453 nan 8.300 nan 0.000 0.383 234 M N 0.420 120.006 119.600 -0.024 0.000 2.202 234 M HA 0.460 4.940 4.480 0.001 0.000 0.316 234 M C 1.009 177.181 176.300 -0.213 0.000 1.138 234 M CA 0.515 55.712 55.300 -0.172 0.000 1.151 234 M CB 0.983 33.364 32.600 -0.365 0.000 1.422 234 M HN 0.304 nan 8.290 nan 0.000 0.471 235 T N -2.746 111.652 114.554 -0.259 0.000 2.930 235 T HA 0.584 4.934 4.350 0.001 0.000 0.290 235 T C 0.903 175.440 174.700 -0.271 0.000 1.052 235 T CA -0.202 61.777 62.100 -0.203 0.000 1.017 235 T CB 1.530 70.329 68.868 -0.115 0.000 1.137 235 T HN 0.757 nan 8.240 nan 0.000 0.511 236 T N -0.951 113.503 114.554 -0.166 0.000 2.837 236 T HA 0.163 4.513 4.350 0.001 0.000 0.248 236 T C 0.700 175.341 174.700 -0.099 0.000 1.033 236 T CA 0.181 62.204 62.100 -0.129 0.000 1.150 236 T CB -0.560 68.292 68.868 -0.026 0.000 0.865 236 T HN 0.889 nan 8.240 nan 0.000 0.425 237 K N 2.599 122.963 120.400 -0.060 0.000 2.174 237 K HA 0.520 4.840 4.320 0.001 0.000 0.275 237 K C -3.016 173.548 176.600 -0.060 0.000 1.015 237 K CA -2.238 54.022 56.287 -0.046 0.000 0.933 237 K CB 0.311 32.800 32.500 -0.019 0.000 1.025 237 K HN 0.052 nan 8.250 nan 0.000 0.463 238 P HA -0.027 nan 4.420 nan 0.000 0.266 238 P C -0.352 176.926 177.300 -0.037 0.000 1.193 238 P CA 0.156 63.224 63.100 -0.053 0.000 0.770 238 P CB 0.420 32.094 31.700 -0.044 0.000 0.836 239 I N 0.640 121.190 120.570 -0.035 0.000 2.910 239 I HA 0.578 4.748 4.170 0.001 0.000 0.310 239 I C 0.158 176.262 176.117 -0.021 0.000 1.043 239 I CA -1.091 60.196 61.300 -0.022 0.000 1.053 239 I CB 2.059 40.047 38.000 -0.020 0.000 1.242 239 I HN 0.325 nan 8.210 nan 0.000 0.452 240 A N 2.155 124.966 122.820 -0.015 0.000 2.325 240 A HA 0.424 4.745 4.320 0.001 0.000 0.333 240 A C 0.803 178.377 177.584 -0.017 0.000 1.155 240 A CA -0.342 51.685 52.037 -0.016 0.000 0.814 240 A CB 1.311 20.304 19.000 -0.012 0.000 1.206 240 A HN 0.771 nan 8.150 nan 0.000 0.482 241 E N 1.562 121.751 120.200 -0.019 0.000 2.241 241 E HA -0.310 4.040 4.350 0.001 0.000 0.244 241 E C 1.069 177.658 176.600 -0.018 0.000 1.070 241 E CA 2.718 59.106 56.400 -0.020 0.000 0.998 241 E CB -0.318 29.371 29.700 -0.019 0.000 0.879 241 E HN 0.772 nan 8.360 nan 0.000 0.501 242 D N -0.239 120.152 120.400 -0.015 0.000 2.324 242 D HA -0.098 4.543 4.640 0.001 0.000 0.235 242 D C 1.083 177.377 176.300 -0.011 0.000 1.095 242 D CA 0.512 54.504 54.000 -0.014 0.000 0.871 242 D CB -0.422 40.370 40.800 -0.013 0.000 0.906 242 D HN 0.559 nan 8.370 nan 0.000 0.522 243 R N -0.290 120.205 120.500 -0.009 0.000 2.362 243 R HA 0.241 4.582 4.340 0.001 0.000 0.227 243 R C 1.903 178.201 176.300 -0.005 0.000 0.905 243 R CA -0.368 55.730 56.100 -0.003 0.000 1.067 243 R CB -0.404 29.898 30.300 0.003 0.000 1.078 243 R HN 0.082 nan 8.270 nan 0.000 0.516 244 L N 1.471 122.685 121.223 -0.014 0.000 1.955 244 L HA -0.190 4.150 4.340 0.001 0.000 0.213 244 L C 2.800 179.654 176.870 -0.026 0.000 1.072 244 L CA 1.809 56.635 54.840 -0.024 0.000 0.755 244 L CB -0.867 41.172 42.059 -0.034 0.000 0.888 244 L HN 0.299 nan 8.230 nan 0.000 0.432 245 A N 0.797 123.601 122.820 -0.026 0.000 1.870 245 A HA -0.242 4.079 4.320 0.001 0.000 0.219 245 A C 0.141 177.716 177.584 -0.015 0.000 1.286 245 A CA 2.816 54.838 52.037 -0.026 0.000 0.682 245 A CB -2.382 16.604 19.000 -0.023 0.000 0.844 245 A HN 0.342 nan 8.150 nan 0.000 0.460 246 P HA -0.174 nan 4.420 nan 0.000 0.217 246 P C 1.487 178.802 177.300 0.025 0.000 1.151 246 P CA 1.578 64.684 63.100 0.010 0.000 0.849 246 P CB -0.271 31.438 31.700 0.014 0.000 0.787 247 I N -0.609 119.972 120.570 0.019 0.000 2.202 247 I HA -0.181 3.989 4.170 0.001 0.000 0.242 247 I C 2.786 178.907 176.117 0.006 0.000 1.091 247 I CA 1.329 62.645 61.300 0.027 0.000 1.368 247 I CB -0.522 37.491 38.000 0.021 0.000 1.058 247 I HN -0.199 nan 8.210 nan 0.000 0.410 248 R N 0.431 120.915 120.500 -0.026 0.000 2.105 248 R HA -0.186 4.155 4.340 0.001 0.000 0.239 248 R C 2.178 178.476 176.300 -0.004 0.000 1.135 248 R CA 1.109 57.179 56.100 -0.051 0.000 0.967 248 R CB -0.226 30.021 30.300 -0.089 0.000 0.861 248 R HN 0.199 nan 8.270 nan 0.000 0.442 249 E N -0.277 119.928 120.200 0.008 0.000 2.268 249 E HA -0.095 4.255 4.350 0.001 0.000 0.195 249 E C 1.660 178.295 176.600 0.059 0.000 0.995 249 E CA 0.997 57.411 56.400 0.023 0.000 0.836 249 E CB 0.119 29.824 29.700 0.008 0.000 0.763 249 E HN 0.192 nan 8.360 nan 0.000 0.491 250 S N -1.122 114.631 115.700 0.090 0.000 2.497 250 S HA 0.121 4.592 4.470 0.001 0.000 0.221 250 S C 1.777 176.518 174.600 0.235 0.000 1.037 250 S CA -0.210 58.100 58.200 0.183 0.000 0.920 250 S CB 0.085 63.409 63.200 0.207 0.000 0.800 250 S HN 0.188 nan 8.310 nan 0.000 0.505 251 L N 1.179 122.464 121.223 0.104 0.000 2.376 251 L HA 0.166 4.506 4.340 0.001 0.000 0.219 251 L C 0.599 177.522 176.870 0.088 0.000 1.133 251 L CA 0.371 55.234 54.840 0.037 0.000 0.816 251 L CB -0.402 41.552 42.059 -0.175 0.000 0.933 251 L HN 0.305 nan 8.230 nan 0.000 0.449 252 Q N -0.289 119.578 119.800 0.111 0.000 2.463 252 Q HA -0.234 4.106 4.340 0.001 0.000 0.299 252 Q C -0.635 175.479 176.000 0.191 0.000 1.353 252 Q CA 0.816 56.689 55.803 0.118 0.000 0.828 252 Q CB -1.805 26.997 28.738 0.107 0.000 1.157 252 Q HN 0.386 nan 8.270 nan 0.000 0.436 253 F N -1.301 118.609 119.950 -0.067 0.000 3.159 253 F HA 0.439 4.967 4.527 0.001 0.000 0.394 253 F C 1.124 176.874 175.800 -0.083 0.000 1.214 253 F CA -0.303 57.644 58.000 -0.087 0.000 1.241 253 F CB 0.226 39.103 39.000 -0.206 0.000 2.238 253 F HN 0.027 nan 8.300 nan 0.000 0.658 254 G N 1.323 110.050 108.800 -0.121 0.000 2.516 254 G HA2 -0.231 3.729 3.960 0.001 0.000 0.221 254 G HA3 -0.231 3.729 3.960 0.001 0.000 0.221 254 G C 0.938 175.577 174.900 -0.435 0.000 1.107 254 G CA 1.146 46.118 45.100 -0.213 0.000 0.747 254 G HN 0.569 nan 8.290 nan 0.000 0.567 255 D N 0.540 120.384 120.400 -0.927 0.000 2.340 255 D HA 0.231 4.872 4.640 0.001 0.000 0.217 255 D C 1.373 177.008 176.300 -1.110 0.000 1.081 255 D CA 0.104 53.535 54.000 -0.947 0.000 0.842 255 D CB 0.408 40.831 40.800 -0.628 0.000 0.934 255 D HN 0.285 nan 8.370 nan 0.000 0.511 256 A N 2.628 124.727 122.820 -1.203 0.000 2.563 256 A HA 0.066 4.387 4.320 0.001 0.000 0.256 256 A C -1.348 176.148 177.584 -0.147 0.000 1.056 256 A CA -0.560 51.262 52.037 -0.359 0.000 0.775 256 A CB 0.426 19.282 19.000 -0.239 0.000 0.973 256 A HN -0.007 nan 8.150 nan 0.000 0.516 257 P HA -0.034 nan 4.420 nan 0.000 0.215 257 P C 0.633 177.929 177.300 -0.006 0.000 1.157 257 P CA 0.524 63.625 63.100 0.002 0.000 0.856 257 P CB -0.109 31.626 31.700 0.057 0.000 0.786 258 L N -3.270 117.977 121.223 0.039 0.000 4.001 258 L HA -0.205 4.136 4.340 0.001 0.000 0.413 258 L C 0.030 176.876 176.870 -0.040 0.000 1.185 258 L CA -0.046 54.801 54.840 0.011 0.000 0.963 258 L CB -2.251 39.808 42.059 -0.001 0.000 1.976 258 L HN 0.049 nan 8.230 nan 0.000 0.939 259 L N -0.379 120.805 121.223 -0.065 0.000 2.439 259 L HA 0.448 4.788 4.340 0.001 0.000 0.259 259 L C -1.732 175.031 176.870 -0.178 0.000 1.129 259 L CA -1.974 52.802 54.840 -0.106 0.000 0.803 259 L CB 0.273 42.272 42.059 -0.101 0.000 1.161 259 L HN -0.254 nan 8.230 nan 0.000 0.462 260 P HA 0.031 nan 4.420 nan 0.000 0.264 260 P C -0.364 176.662 177.300 -0.457 0.000 1.193 260 P CA -0.100 62.827 63.100 -0.289 0.000 0.763 260 P CB 0.280 31.846 31.700 -0.224 0.000 0.810 261 L N 5.821 126.618 121.223 -0.710 0.000 2.685 261 L HA -0.109 4.232 4.340 0.001 0.000 0.305 261 L C -1.250 175.010 176.870 -1.018 0.000 1.258 261 L CA -0.381 53.738 54.840 -1.202 0.000 0.876 261 L CB -0.379 40.520 42.059 -1.935 0.000 1.124 261 L HN 0.365 nan 8.230 nan 0.000 0.507 262 P HA 0.173 nan 4.420 nan 0.000 0.214 262 P C -0.961 176.314 177.300 -0.043 0.000 1.826 262 P CA -0.078 62.816 63.100 -0.342 0.000 0.977 262 P CB -0.157 31.432 31.700 -0.185 0.000 1.930 263 F N 1.165 121.001 119.950 -0.189 0.000 2.480 263 F HA 0.644 5.172 4.527 0.001 0.000 0.329 263 F C 1.049 176.811 175.800 -0.064 0.000 1.091 263 F CA -1.491 56.438 58.000 -0.119 0.000 0.972 263 F CB 1.858 40.779 39.000 -0.132 0.000 1.150 263 F HN 0.027 nan 8.300 nan 0.000 0.467 264 R N 0.301 120.911 120.500 0.184 0.000 2.817 264 R HA 0.465 4.806 4.340 0.001 0.000 0.268 264 R C -0.566 175.776 176.300 0.070 0.000 1.027 264 R CA -0.888 55.272 56.100 0.100 0.000 0.928 264 R CB 1.601 31.947 30.300 0.077 0.000 1.228 264 R HN 0.549 nan 8.270 nan 0.000 0.469 265 K N 0.847 121.277 120.400 0.049 0.000 3.160 265 K HA -0.149 4.171 4.320 0.001 0.000 0.280 265 K C -0.789 175.827 176.600 0.027 0.000 1.154 265 K CA 0.514 56.821 56.287 0.034 0.000 0.822 265 K CB -1.266 31.255 32.500 0.035 0.000 1.239 265 K HN 0.455 nan 8.250 nan 0.000 0.489 266 I N 2.043 122.631 120.570 0.030 0.000 2.752 266 I HA -0.102 4.068 4.170 0.001 0.000 0.286 266 I C 0.833 176.958 176.117 0.014 0.000 1.180 266 I CA 0.649 61.961 61.300 0.019 0.000 1.404 266 I CB 0.198 38.218 38.000 0.033 0.000 1.389 266 I HN 0.190 nan 8.210 nan 0.000 0.549 267 E N 7.319 127.523 120.200 0.007 0.000 2.113 267 E HA 0.573 4.924 4.350 0.001 0.000 0.273 267 E C -0.551 176.051 176.600 0.003 0.000 0.924 267 E CA -0.790 55.613 56.400 0.006 0.000 0.764 267 E CB 1.324 31.026 29.700 0.004 0.000 1.104 267 E HN 0.669 nan 8.360 nan 0.000 0.406 268 A N 4.819 127.642 122.820 0.006 0.000 2.462 268 A HA 0.308 4.629 4.320 0.001 0.000 0.243 268 A C 0.144 177.729 177.584 0.001 0.000 1.076 268 A CA -0.253 51.786 52.037 0.004 0.000 0.773 268 A CB 0.461 19.466 19.000 0.007 0.000 1.010 268 A HN 0.833 nan 8.150 nan 0.000 0.493 269 R N 1.434 121.934 120.500 -0.001 0.000 2.700 269 R HA 0.417 4.758 4.340 0.001 0.000 0.253 269 R C -1.554 174.745 176.300 -0.001 0.000 1.091 269 R CA -1.632 54.466 56.100 -0.002 0.000 1.104 269 R CB 0.554 30.851 30.300 -0.005 0.000 1.202 269 R HN 0.474 nan 8.270 nan 0.000 0.532 270 P HA -0.132 nan 4.420 nan 0.000 0.215 270 P C 0.048 177.346 177.300 -0.003 0.000 1.153 270 P CA 1.128 64.227 63.100 -0.002 0.000 0.853 270 P CB 0.161 31.859 31.700 -0.002 0.000 0.788 271 D N -0.996 119.402 120.400 -0.004 0.000 2.280 271 D HA -0.154 4.486 4.640 0.001 0.000 0.206 271 D C 1.551 177.848 176.300 -0.005 0.000 0.988 271 D CA 1.777 55.773 54.000 -0.006 0.000 0.886 271 D CB -0.523 40.271 40.800 -0.009 0.000 0.914 271 D HN 0.243 nan 8.370 nan 0.000 0.473 272 G N 0.880 109.678 108.800 -0.003 0.000 2.180 272 G HA2 -0.328 3.632 3.960 0.001 0.000 0.263 272 G HA3 -0.328 3.632 3.960 0.001 0.000 0.263 272 G C 0.528 175.425 174.900 -0.006 0.000 0.989 272 G CA 0.983 46.081 45.100 -0.002 0.000 0.692 272 G HN 0.555 nan 8.290 nan 0.000 0.526 273 S N -0.758 114.936 115.700 -0.009 0.000 2.681 273 S HA 0.831 5.301 4.470 0.001 0.000 0.270 273 S C 0.090 174.684 174.600 -0.010 0.000 1.209 273 S CA 0.520 58.711 58.200 -0.014 0.000 0.988 273 S CB 2.078 65.268 63.200 -0.016 0.000 1.006 273 S HN 1.685 nan 8.310 nan 0.000 0.558 274 S N 0.091 115.782 115.700 -0.014 0.000 2.572 274 S HA 0.565 5.036 4.470 0.001 0.000 0.274 274 S C -0.402 174.188 174.600 -0.017 0.000 1.150 274 S CA -0.865 57.327 58.200 -0.013 0.000 0.944 274 S CB 0.820 64.014 63.200 -0.010 0.000 1.071 274 S HN 1.090 nan 8.310 nan 0.000 0.479 275 T N 0.947 115.495 114.554 -0.010 0.000 2.913 275 T HA 0.652 5.003 4.350 0.001 0.000 0.297 275 T C -0.182 174.509 174.700 -0.015 0.000 1.029 275 T CA -0.525 61.572 62.100 -0.005 0.000 1.104 275 T CB 0.165 69.034 68.868 0.000 0.000 0.964 275 T HN 1.253 nan 8.240 nan 0.000 0.532 276 L N -1.280 119.934 121.223 -0.015 0.000 2.479 276 L HA 0.849 5.190 4.340 0.001 0.000 0.255 276 L C -1.656 175.233 176.870 0.031 0.000 1.026 276 L CA -0.974 53.841 54.840 -0.042 0.000 0.842 276 L CB 1.659 43.591 42.059 -0.211 0.000 1.444 276 L HN 0.409 nan 8.230 nan 0.000 0.409 277 D N 1.509 121.938 120.400 0.047 0.000 2.303 277 D HA 0.740 5.381 4.640 0.001 0.000 0.236 277 D C -0.736 175.650 176.300 0.144 0.000 1.068 277 D CA 0.186 54.257 54.000 0.118 0.000 0.830 277 D CB 2.065 42.923 40.800 0.097 0.000 1.109 277 D HN 1.017 nan 8.370 nan 0.000 0.496 278 A N 2.205 125.159 122.820 0.224 0.000 2.340 278 A HA 0.530 4.850 4.320 0.001 0.000 0.331 278 A C -0.848 176.918 177.584 0.304 0.000 1.140 278 A CA -0.692 51.510 52.037 0.275 0.000 0.801 278 A CB 1.126 20.223 19.000 0.162 0.000 1.234 278 A HN 0.442 nan 8.150 nan 0.000 0.469 279 L N 2.515 123.920 121.223 0.302 0.000 2.283 279 L HA 0.378 4.719 4.340 0.001 0.000 0.287 279 L C -0.699 176.385 176.870 0.357 0.000 1.073 279 L CA -0.440 54.559 54.840 0.264 0.000 0.822 279 L CB 0.326 42.494 42.059 0.182 0.000 1.186 279 L HN 0.590 nan 8.230 nan 0.000 0.436 280 L N 8.714 130.099 121.223 0.270 0.000 2.360 280 L HA 0.353 4.693 4.340 0.001 0.000 0.276 280 L C -1.853 175.098 176.870 0.136 0.000 1.121 280 L CA -1.843 53.114 54.840 0.195 0.000 0.845 280 L CB 0.189 42.342 42.059 0.157 0.000 1.143 280 L HN 0.493 nan 8.230 nan 0.000 0.452 281 P HA 0.070 nan 4.420 nan 0.000 0.252 281 P C 0.786 178.112 177.300 0.042 0.000 1.147 281 P CA 1.358 64.488 63.100 0.050 0.000 0.779 281 P CB 0.185 31.853 31.700 -0.053 0.000 0.733 282 G N 2.237 111.071 108.800 0.058 0.000 2.659 282 G HA2 -0.207 3.754 3.960 0.001 0.000 0.212 282 G HA3 -0.207 3.754 3.960 0.001 0.000 0.212 282 G C -0.058 174.877 174.900 0.059 0.000 1.226 282 G CA 0.311 45.440 45.100 0.049 0.000 0.739 282 G HN 0.584 nan 8.290 nan 0.000 0.528 283 D N -1.796 118.649 120.400 0.074 0.000 5.613 283 D HA 0.223 4.863 4.640 0.001 0.000 0.316 283 D C 0.763 177.110 176.300 0.077 0.000 1.715 283 D CA 1.012 55.058 54.000 0.077 0.000 1.356 283 D CB -1.181 39.653 40.800 0.057 0.000 1.364 283 D HN 1.375 nan 8.370 nan 0.000 0.664 284 S N -0.975 114.767 115.700 0.070 0.000 2.641 284 S HA 0.399 4.869 4.470 0.001 0.000 0.251 284 S C 0.575 175.242 174.600 0.112 0.000 1.332 284 S CA 0.476 58.722 58.200 0.076 0.000 0.968 284 S CB 0.310 63.543 63.200 0.055 0.000 0.987 284 S HN 0.853 nan 8.310 nan 0.000 0.587 285 T N -0.539 114.081 114.554 0.110 0.000 2.743 285 T HA 0.571 4.921 4.350 0.001 0.000 0.290 285 T C 0.045 174.825 174.700 0.133 0.000 0.908 285 T CA -0.395 61.792 62.100 0.146 0.000 1.092 285 T CB -0.542 68.400 68.868 0.123 0.000 0.882 285 T HN 1.000 nan 8.240 nan 0.000 0.531 286 A N 3.736 126.671 122.820 0.192 0.000 2.269 286 A HA 0.881 5.202 4.320 0.001 0.000 0.319 286 A C 0.539 178.197 177.584 0.124 0.000 1.110 286 A CA -0.702 51.384 52.037 0.082 0.000 0.847 286 A CB 0.663 19.639 19.000 -0.040 0.000 1.161 286 A HN 1.361 nan 8.150 nan 0.000 0.497 287 A N 0.018 122.796 122.820 -0.071 0.000 2.295 287 A HA 0.818 5.139 4.320 0.001 0.000 0.318 287 A C -0.920 176.546 177.584 -0.197 0.000 1.134 287 A CA -0.219 51.815 52.037 -0.005 0.000 0.827 287 A CB 0.248 19.227 19.000 -0.035 0.000 1.136 287 A HN 0.736 nan 8.150 nan 0.000 0.493 288 F N -0.414 119.506 119.950 -0.050 0.000 2.619 288 F HA 0.454 4.981 4.527 0.000 0.000 0.308 288 F C -0.413 175.340 175.800 -0.079 0.000 1.097 288 F CA -0.544 57.418 58.000 -0.063 0.000 0.953 288 F CB 2.129 41.079 39.000 -0.083 0.000 1.287 288 F HN 0.561 nan 8.300 nan 0.000 0.446 289 L N 3.449 124.743 121.223 0.117 0.000 2.305 289 L HA 0.560 4.900 4.340 0.001 0.000 0.281 289 L C -0.342 176.554 176.870 0.043 0.000 1.085 289 L CA -0.137 54.733 54.840 0.050 0.000 0.813 289 L CB 0.814 42.880 42.059 0.012 0.000 1.157 289 L HN 0.665 nan 8.230 nan 0.000 0.436 290 R N 5.093 125.585 120.500 -0.013 0.000 2.343 290 R HA 0.649 4.990 4.340 0.001 0.000 0.320 290 R C -1.186 175.085 176.300 -0.048 0.000 0.956 290 R CA -0.683 55.386 56.100 -0.051 0.000 0.836 290 R CB 1.208 31.454 30.300 -0.090 0.000 1.151 290 R HN 0.653 nan 8.270 nan 0.000 0.450 291 V N 0.361 120.235 119.914 -0.067 0.000 3.093 291 V HA 0.690 4.811 4.120 0.001 0.000 0.320 291 V C -0.656 175.381 176.094 -0.095 0.000 1.093 291 V CA -0.825 61.434 62.300 -0.069 0.000 1.016 291 V CB 1.848 33.632 31.823 -0.064 0.000 1.096 291 V HN 0.816 nan 8.190 nan 0.000 0.452 292 E N -0.085 120.073 120.200 -0.071 0.000 2.275 292 E HA 0.684 5.034 4.350 0.001 0.000 0.270 292 E C -1.039 175.532 176.600 -0.048 0.000 0.882 292 E CA -0.163 56.201 56.400 -0.060 0.000 0.758 292 E CB 2.260 31.945 29.700 -0.025 0.000 1.195 292 E HN 1.079 nan 8.360 nan 0.000 0.419 293 T N 3.214 117.740 114.554 -0.047 0.000 2.894 293 T HA 0.404 4.754 4.350 0.001 0.000 0.309 293 T C -1.218 173.485 174.700 0.006 0.000 1.208 293 T CA -0.758 61.330 62.100 -0.020 0.000 1.016 293 T CB 0.748 69.601 68.868 -0.024 0.000 1.192 293 T HN 0.343 nan 8.240 nan 0.000 0.491 294 M N 3.150 122.764 119.600 0.024 0.000 2.185 294 M HA 0.361 4.842 4.480 0.001 0.000 0.357 294 M C -0.208 176.130 176.300 0.063 0.000 1.260 294 M CA -0.592 54.737 55.300 0.049 0.000 1.124 294 M CB 0.869 33.494 32.600 0.042 0.000 1.600 294 M HN 0.342 nan 8.290 nan 0.000 0.467 295 V N 7.530 127.508 119.914 0.106 0.000 2.439 295 V HA 0.156 4.276 4.120 0.001 0.000 0.271 295 V C -1.913 174.230 176.094 0.081 0.000 1.040 295 V CA -1.339 61.033 62.300 0.121 0.000 1.002 295 V CB 0.506 32.458 31.823 0.215 0.000 1.000 295 V HN 0.651 nan 8.190 nan 0.000 0.477 296 P HA 0.075 nan 4.420 nan 0.000 0.267 296 P C 0.515 177.824 177.300 0.014 0.000 1.205 296 P CA 0.640 63.760 63.100 0.033 0.000 0.765 296 P CB 0.581 32.300 31.700 0.032 0.000 0.828 297 S N 0.570 116.268 115.700 -0.004 0.000 3.635 297 S HA -0.151 4.319 4.470 0.001 0.000 0.328 297 S C 0.148 174.701 174.600 -0.078 0.000 1.135 297 S CA 1.198 59.380 58.200 -0.029 0.000 0.942 297 S CB -2.719 60.466 63.200 -0.024 0.000 0.930 297 S HN 0.839 nan 8.310 nan 0.000 0.512 298 T N -1.215 113.285 114.554 -0.089 0.000 2.864 298 T HA 0.657 5.007 4.350 0.001 0.000 0.289 298 T C 0.388 175.016 174.700 -0.120 0.000 1.082 298 T CA -0.552 61.414 62.100 -0.223 0.000 1.009 298 T CB 0.958 69.615 68.868 -0.351 0.000 1.234 298 T HN 0.572 nan 8.240 nan 0.000 0.526 299 N N -1.153 117.455 118.700 -0.153 0.000 2.276 299 N HA 0.166 4.907 4.740 0.001 0.000 0.212 299 N C -0.637 174.993 175.510 0.199 0.000 1.127 299 N CA -0.818 52.248 53.050 0.027 0.000 0.834 299 N CB 0.229 38.746 38.487 0.051 0.000 1.014 299 N HN 0.366 nan 8.380 nan 0.000 0.491 300 W N 1.332 122.638 121.300 0.010 0.000 2.332 300 W HA 0.531 5.191 4.660 0.001 0.000 0.351 300 W C 0.466 176.983 176.519 -0.003 0.000 1.195 300 W CA -1.247 56.093 57.345 -0.009 0.000 1.334 300 W CB 0.694 30.134 29.460 -0.034 0.000 1.206 300 W HN -0.055 nan 8.180 nan 0.000 0.637 301 R N 1.670 122.291 120.500 0.202 0.000 2.621 301 R HA 0.635 4.976 4.340 0.001 0.000 0.284 301 R C -1.830 174.482 176.300 0.021 0.000 0.998 301 R CA -0.812 55.342 56.100 0.091 0.000 0.895 301 R CB 1.912 32.254 30.300 0.070 0.000 1.195 301 R HN 0.604 nan 8.270 nan 0.000 0.450 302 L N 2.623 123.829 121.223 -0.028 0.000 2.365 302 L HA 0.573 4.913 4.340 0.001 0.000 0.273 302 L C -1.163 175.571 176.870 -0.226 0.000 1.000 302 L CA -0.294 54.462 54.840 -0.140 0.000 0.819 302 L CB 1.857 43.835 42.059 -0.134 0.000 1.284 302 L HN 0.693 nan 8.230 nan 0.000 0.418 303 E N 4.413 124.347 120.200 -0.443 0.000 2.248 303 E HA 0.368 4.718 4.350 0.001 0.000 0.267 303 E C -1.618 174.573 176.600 -0.683 0.000 0.877 303 E CA -0.715 55.391 56.400 -0.491 0.000 0.759 303 E CB 2.584 32.018 29.700 -0.443 0.000 1.182 303 E HN 0.475 nan 8.360 nan 0.000 0.418 304 Q N 3.417 122.974 119.800 -0.405 0.000 2.285 304 Q HA 0.374 4.714 4.340 0.001 0.000 0.269 304 Q C -1.615 174.279 176.000 -0.177 0.000 1.030 304 Q CA -0.626 54.973 55.803 -0.341 0.000 0.788 304 Q CB 1.403 29.955 28.738 -0.309 0.000 1.266 304 Q HN 0.541 nan 8.270 nan 0.000 0.438 305 L N 2.646 123.806 121.223 -0.106 0.000 2.282 305 L HA 0.541 4.881 4.340 0.001 0.000 0.288 305 L C -0.517 176.491 176.870 0.231 0.000 1.033 305 L CA -0.640 54.221 54.840 0.035 0.000 0.807 305 L CB 1.627 43.563 42.059 -0.205 0.000 1.209 305 L HN 0.566 nan 8.230 nan 0.000 0.423 306 S N 3.138 118.979 115.700 0.236 0.000 2.498 306 S HA 0.516 4.987 4.470 0.001 0.000 0.317 306 S C -2.444 172.199 174.600 0.073 0.000 1.090 306 S CA -1.501 56.783 58.200 0.141 0.000 1.089 306 S CB 1.695 64.911 63.200 0.027 0.000 0.997 306 S HN 0.328 nan 8.310 nan 0.000 0.470 307 P HA 0.122 nan 4.420 nan 0.000 0.275 307 P C -0.602 176.545 177.300 -0.255 0.000 1.271 307 P CA 0.034 62.842 63.100 -0.487 0.000 0.861 307 P CB 0.378 31.847 31.700 -0.384 0.000 1.071 308 L N 0.000 121.074 121.223 -0.248 0.000 2.949 308 L HA 0.000 4.340 4.340 0.001 0.000 0.249 308 L CA 0.000 54.753 54.840 -0.144 0.000 0.813 308 L CB 0.000 41.983 42.059 -0.126 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502