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 3cqf_1_B DATA FIRST_RESID 46 DATA SEQUENCE KNASDINTGI ANLKYDSRDI LAVNGDKVES FIPKESINSN GKFVVVEREK DATA SEQUENCE KSLTTSPVDI LIIDSVVNRT YPGAVQLANK AFADNQPSLL VAKRKPLNIS DATA SEQUENCE IDLPGMRKEN TITVQNPTYG NVAGAVDDLV STWNEKYSTT HTLPARMQYT DATA SEQUENCE ESMVYSKSQI ASALNVNAKY LDNSLNIDFN AVANGEKKVM VAAYKQIFYT DATA SEQUENCE VSAELPNNPS DLFDNSVTFD ELTRKGVSNS APPVMVSNVA YGRTVYVKLE DATA SEQUENCE TTSKSKDVQA AFKALLKNNS VETSGQYKDI FEESTFTAVV LGGDXXXXXK DATA SEQUENCE VVTKDFNEIR NIIKDNAELS FKNPAYPISY TSTFLKDNAT AAVHNNTDYI DATA SEQUENCE ETTTTEYSSA KMTLDHYGAY VAQFDVSWDE FTFDQNGKEV LTHKTWEGSG DATA SEQUENCE KDKTAHYSTV IPLPPNSKNI KIVARECTGL AWEWWRTIIN EQNVPLTNEI DATA SEQUENCE KVSIGGTTLY PTATISH 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.613 176.600 0.022 0.000 0.988 46 K CA 0.000 56.300 56.287 0.022 0.000 0.838 46 K CB 0.000 32.515 32.500 0.025 0.000 1.064 47 N N 0.366 119.083 118.700 0.029 0.000 2.159 47 N HA 0.400 5.158 4.740 0.030 0.000 0.217 47 N C 1.557 177.092 175.510 0.041 0.000 1.223 47 N CA 1.116 54.184 53.050 0.031 0.000 0.896 47 N CB 0.799 39.308 38.487 0.036 0.000 1.064 47 N HN 0.680 nan 8.380 nan 0.000 0.518 48 A N 0.530 123.380 122.820 0.050 0.000 2.076 48 A HA -0.158 4.180 4.320 0.030 0.000 0.220 48 A C 2.275 179.883 177.584 0.041 0.000 1.160 48 A CA 1.730 53.807 52.037 0.067 0.000 0.653 48 A CB -0.896 18.147 19.000 0.071 0.000 0.801 48 A HN 0.426 nan 8.150 nan 0.000 0.455 49 S N -0.097 115.614 115.700 0.019 0.000 2.383 49 S HA -0.159 4.329 4.470 0.030 0.000 0.227 49 S C 1.438 176.014 174.600 -0.039 0.000 1.026 49 S CA 1.527 59.724 58.200 -0.004 0.000 0.981 49 S CB -0.463 62.734 63.200 -0.005 0.000 0.818 49 S HN 0.640 nan 8.310 nan 0.000 0.472 50 D N 0.788 121.167 120.400 -0.036 0.000 2.323 50 D HA 0.083 4.741 4.640 0.030 0.000 0.209 50 D C 1.859 178.042 176.300 -0.195 0.000 0.973 50 D CA 0.579 54.520 54.000 -0.098 0.000 0.874 50 D CB 0.010 40.796 40.800 -0.022 0.000 0.930 50 D HN 0.481 nan 8.370 nan 0.000 0.521 51 I N 1.640 122.175 120.570 -0.057 0.000 2.202 51 I HA -0.219 3.969 4.170 0.030 0.000 0.242 51 I C 2.027 178.079 176.117 -0.109 0.000 1.091 51 I CA 0.834 62.125 61.300 -0.015 0.000 1.368 51 I CB -0.383 37.700 38.000 0.139 0.000 1.058 51 I HN -0.073 nan 8.210 nan 0.000 0.410 52 N N 0.795 119.463 118.700 -0.054 0.000 2.084 52 N HA -0.135 4.623 4.740 0.030 0.000 0.190 52 N C 1.866 177.300 175.510 -0.128 0.000 1.030 52 N CA 1.798 54.819 53.050 -0.047 0.000 0.849 52 N CB -0.843 37.637 38.487 -0.012 0.000 1.012 52 N HN 0.288 nan 8.380 nan 0.000 0.423 53 T N 0.472 114.921 114.554 -0.174 0.000 2.708 53 T HA -0.066 4.302 4.350 0.030 0.000 0.266 53 T C 1.942 176.447 174.700 -0.325 0.000 1.037 53 T CA 1.513 63.499 62.100 -0.190 0.000 1.146 53 T CB -0.749 68.025 68.868 -0.158 0.000 0.865 53 T HN 0.420 nan 8.240 nan 0.000 0.435 54 G N 1.815 110.208 108.800 -0.678 0.000 2.459 54 G HA2 -0.164 3.814 3.960 0.030 0.000 0.217 54 G HA3 -0.164 3.814 3.960 0.030 0.000 0.217 54 G C 1.509 176.006 174.900 -0.670 0.000 1.183 54 G CA 0.514 44.822 45.100 -1.321 0.000 0.776 54 G HN 0.384 nan 8.290 nan 0.000 0.552 55 I N 1.844 122.157 120.570 -0.429 0.000 2.179 55 I HA -0.181 4.007 4.170 0.030 0.000 0.242 55 I C 3.319 179.451 176.117 0.024 0.000 1.088 55 I CA 1.373 62.678 61.300 0.007 0.000 1.357 55 I CB -1.157 36.896 38.000 0.088 0.000 1.051 55 I HN 0.277 nan 8.210 nan 0.000 0.409 56 A N 0.444 123.243 122.820 -0.036 0.000 2.084 56 A HA -0.236 4.102 4.320 0.030 0.000 0.221 56 A C 2.043 179.629 177.584 0.003 0.000 1.161 56 A CA 1.764 53.797 52.037 -0.007 0.000 0.653 56 A CB -0.841 18.140 19.000 -0.032 0.000 0.802 56 A HN 0.526 nan 8.150 nan 0.000 0.457 57 N N -0.717 117.974 118.700 -0.014 0.000 2.422 57 N HA 0.097 4.855 4.740 0.030 0.000 0.181 57 N C -0.189 175.362 175.510 0.069 0.000 1.080 57 N CA -0.085 52.972 53.050 0.012 0.000 0.893 57 N CB 0.002 38.480 38.487 -0.015 0.000 0.973 57 N HN 0.414 nan 8.380 nan 0.000 0.456 58 L N 1.887 123.184 121.223 0.123 0.000 2.485 58 L HA 0.111 4.469 4.340 0.030 0.000 0.275 58 L C 0.763 177.752 176.870 0.198 0.000 1.207 58 L CA 0.265 55.215 54.840 0.183 0.000 0.855 58 L CB 0.262 42.456 42.059 0.224 0.000 1.114 58 L HN 0.017 nan 8.230 nan 0.000 0.485 59 K N 3.653 124.169 120.400 0.193 0.000 2.221 59 K HA 0.756 5.094 4.320 0.030 0.000 0.258 59 K C -1.013 175.755 176.600 0.280 0.000 0.944 59 K CA -0.481 55.884 56.287 0.130 0.000 0.823 59 K CB 1.671 34.200 32.500 0.048 0.000 1.113 59 K HN 0.707 nan 8.250 nan 0.000 0.431 60 Y N -1.024 119.226 120.300 -0.084 0.000 2.717 60 Y HA 0.502 5.070 4.550 0.030 0.000 0.345 60 Y C -1.296 174.539 175.900 -0.109 0.000 1.187 60 Y CA -1.584 56.457 58.100 -0.098 0.000 1.128 60 Y CB 1.061 39.439 38.460 -0.136 0.000 1.360 60 Y HN 0.693 nan 8.280 nan 0.000 0.467 61 D N 0.733 121.111 120.400 -0.036 0.000 2.340 61 D HA 0.350 5.009 4.640 0.030 0.000 0.240 61 D C -0.117 176.220 176.300 0.061 0.000 1.001 61 D CA -0.369 53.579 54.000 -0.086 0.000 0.888 61 D CB 2.332 43.092 40.800 -0.066 0.000 1.310 61 D HN 0.648 nan 8.370 nan 0.000 0.474 62 S N 1.580 117.342 115.700 0.103 0.000 2.383 62 S HA -0.139 4.349 4.470 0.030 0.000 0.227 62 S C 2.365 177.137 174.600 0.286 0.000 1.026 62 S CA 1.552 59.909 58.200 0.262 0.000 0.981 62 S CB -0.710 62.734 63.200 0.407 0.000 0.818 62 S HN 0.754 nan 8.310 nan 0.000 0.472 63 R N 1.850 122.455 120.500 0.176 0.000 2.127 63 R HA -0.140 4.218 4.340 0.030 0.000 0.238 63 R C 1.794 178.146 176.300 0.087 0.000 1.134 63 R CA 1.890 58.015 56.100 0.041 0.000 0.975 63 R CB -1.547 28.604 30.300 -0.249 0.000 0.865 63 R HN 0.452 nan 8.270 nan 0.000 0.447 64 D N 0.444 120.887 120.400 0.071 0.000 2.113 64 D HA -0.044 4.614 4.640 0.030 0.000 0.206 64 D C 2.113 178.453 176.300 0.066 0.000 0.979 64 D CA 1.766 55.800 54.000 0.055 0.000 0.862 64 D CB -0.202 40.626 40.800 0.045 0.000 1.013 64 D HN 0.556 nan 8.370 nan 0.000 0.455 65 I N -1.318 119.298 120.570 0.078 0.000 2.614 65 I HA -0.034 4.154 4.170 0.030 0.000 0.258 65 I C 1.200 177.340 176.117 0.039 0.000 1.189 65 I CA 0.859 62.187 61.300 0.046 0.000 1.462 65 I CB -0.108 37.904 38.000 0.018 0.000 1.092 65 I HN -0.142 nan 8.210 nan 0.000 0.442 66 L N 2.096 123.356 121.223 0.063 0.000 2.935 66 L HA 0.629 4.987 4.340 0.030 0.000 0.243 66 L C -0.004 176.886 176.870 0.033 0.000 1.313 66 L CA -0.470 54.371 54.840 0.001 0.000 0.969 66 L CB 0.451 42.474 42.059 -0.061 0.000 1.320 66 L HN 0.284 nan 8.230 nan 0.000 0.511 67 A N 0.527 123.377 122.820 0.050 0.000 2.356 67 A HA 0.880 5.218 4.320 0.030 0.000 0.323 67 A C -0.836 176.771 177.584 0.037 0.000 1.119 67 A CA -0.440 51.636 52.037 0.065 0.000 0.790 67 A CB 2.169 21.211 19.000 0.071 0.000 1.273 67 A HN 0.057 nan 8.150 nan 0.000 0.452 68 V N 1.154 121.088 119.914 0.034 0.000 2.914 68 V HA 0.602 4.741 4.120 0.030 0.000 0.314 68 V C -0.899 175.208 176.094 0.022 0.000 1.084 68 V CA -0.706 61.606 62.300 0.021 0.000 0.963 68 V CB 2.497 34.325 31.823 0.009 0.000 1.025 68 V HN 1.011 nan 8.190 nan 0.000 0.432 69 N N 0.941 119.651 118.700 0.016 0.000 2.406 69 N HA 0.587 5.346 4.740 0.030 0.000 0.283 69 N C -0.191 175.326 175.510 0.012 0.000 1.074 69 N CA -0.260 52.800 53.050 0.017 0.000 0.916 69 N CB 1.980 40.479 38.487 0.020 0.000 1.639 69 N HN 0.934 nan 8.380 nan 0.000 0.485 70 G N 0.044 108.853 108.800 0.015 0.000 2.599 70 G HA2 0.265 4.243 3.960 0.030 0.000 0.264 70 G HA3 0.265 4.243 3.960 0.030 0.000 0.264 70 G C -0.854 174.059 174.900 0.022 0.000 1.200 70 G CA -0.420 44.690 45.100 0.016 0.000 0.896 70 G HN 0.594 nan 8.290 nan 0.000 0.536 71 D N 0.409 120.821 120.400 0.020 0.000 2.380 71 D HA 0.473 5.131 4.640 0.030 0.000 0.230 71 D C 0.749 177.068 176.300 0.031 0.000 1.154 71 D CA 0.197 54.209 54.000 0.020 0.000 0.859 71 D CB 0.539 41.345 40.800 0.010 0.000 1.045 71 D HN 0.760 nan 8.370 nan 0.000 0.495 72 K N 1.136 121.556 120.400 0.033 0.000 2.407 72 K HA -0.120 4.218 4.320 0.030 0.000 0.244 72 K C 1.009 177.640 176.600 0.051 0.000 1.067 72 K CA 0.976 57.287 56.287 0.040 0.000 1.124 72 K CB -1.141 31.378 32.500 0.031 0.000 0.704 72 K HN 0.298 nan 8.250 nan 0.000 0.432 73 V N 2.067 122.020 119.914 0.066 0.000 2.259 73 V HA -0.048 4.090 4.120 0.030 0.000 0.229 73 V C 1.394 177.547 176.094 0.099 0.000 1.012 73 V CA 2.684 65.033 62.300 0.081 0.000 0.995 73 V CB -1.142 30.734 31.823 0.088 0.000 0.645 73 V HN 1.733 nan 8.190 nan 0.000 0.468 74 E N -0.672 119.615 120.200 0.144 0.000 4.923 74 E HA -0.018 4.350 4.350 0.030 0.000 0.459 74 E C -0.575 176.140 176.600 0.191 0.000 2.486 74 E CA 0.136 56.613 56.400 0.129 0.000 2.627 74 E CB -0.659 29.096 29.700 0.092 0.000 0.728 74 E HN 0.811 nan 8.360 nan 0.000 0.554 75 S N 0.434 116.215 115.700 0.135 0.000 2.526 75 S HA 0.901 5.389 4.470 0.030 0.000 0.293 75 S C -0.736 173.917 174.600 0.088 0.000 1.092 75 S CA -0.239 57.942 58.200 -0.032 0.000 0.980 75 S CB 0.964 64.087 63.200 -0.128 0.000 1.048 75 S HN 1.074 nan 8.310 nan 0.000 0.483 76 F N -0.774 119.154 119.950 -0.037 0.000 2.686 76 F HA 0.668 5.212 4.527 0.029 0.000 0.311 76 F C -1.383 174.387 175.800 -0.050 0.000 1.128 76 F CA -1.667 56.306 58.000 -0.046 0.000 0.946 76 F CB 0.760 39.722 39.000 -0.064 0.000 1.336 76 F HN 0.472 nan 8.300 nan 0.000 0.457 77 I N 2.399 123.035 120.570 0.109 0.000 2.291 77 I HA 0.274 4.462 4.170 0.030 0.000 0.292 77 I C -1.853 174.321 176.117 0.095 0.000 1.064 77 I CA -1.652 59.660 61.300 0.021 0.000 1.269 77 I CB 1.089 39.091 38.000 0.004 0.000 1.418 77 I HN 0.418 nan 8.210 nan 0.000 0.485 78 P HA -0.119 nan 4.420 nan 0.000 0.222 78 P C -0.016 177.276 177.300 -0.014 0.000 1.147 78 P CA 1.211 64.385 63.100 0.124 0.000 0.790 78 P CB 0.173 31.907 31.700 0.057 0.000 0.780 79 K N -0.524 119.825 120.400 -0.084 0.000 2.616 79 K HA 0.350 4.688 4.320 0.030 0.000 0.255 79 K C -1.612 174.857 176.600 -0.217 0.000 0.995 79 K CA -0.487 55.665 56.287 -0.225 0.000 0.860 79 K CB 1.233 33.561 32.500 -0.286 0.000 1.264 79 K HN -0.188 nan 8.250 nan 0.000 0.451 80 E N 2.612 122.665 120.200 -0.246 0.000 2.400 80 E HA 0.308 4.676 4.350 0.030 0.000 0.285 80 E C -1.464 175.054 176.600 -0.137 0.000 1.005 80 E CA -0.469 55.861 56.400 -0.117 0.000 0.816 80 E CB 1.315 30.981 29.700 -0.058 0.000 1.220 80 E HN 0.613 nan 8.360 nan 0.000 0.426 81 S N 4.584 120.245 115.700 -0.064 0.000 2.718 81 S HA 0.866 5.354 4.470 0.030 0.000 0.292 81 S C -0.101 174.375 174.600 -0.206 0.000 1.125 81 S CA -0.537 57.528 58.200 -0.226 0.000 1.013 81 S CB 1.471 64.507 63.200 -0.273 0.000 1.192 81 S HN 0.601 nan 8.310 nan 0.000 0.535 82 I N 0.420 120.797 120.570 -0.322 0.000 2.526 82 I HA 0.258 4.446 4.170 0.030 0.000 0.305 82 I C -2.426 173.605 176.117 -0.143 0.000 1.951 82 I CA -0.337 60.872 61.300 -0.151 0.000 0.938 82 I CB 1.423 39.365 38.000 -0.096 0.000 1.543 82 I HN 1.021 nan 8.210 nan 0.000 0.609 83 N N 3.539 122.226 118.700 -0.021 0.000 2.476 83 N HA 0.563 5.321 4.740 0.030 0.000 0.257 83 N C -1.191 174.338 175.510 0.032 0.000 0.970 83 N CA -0.250 52.824 53.050 0.039 0.000 0.938 83 N CB 1.799 40.351 38.487 0.109 0.000 1.144 83 N HN 0.474 nan 8.380 nan 0.000 0.500 84 S N 1.629 117.347 115.700 0.030 0.000 2.549 84 S HA 0.392 4.880 4.470 0.030 0.000 0.280 84 S C -0.030 174.592 174.600 0.037 0.000 1.109 84 S CA -0.613 57.604 58.200 0.028 0.000 0.905 84 S CB 0.622 63.829 63.200 0.011 0.000 1.081 84 S HN 0.758 nan 8.310 nan 0.000 0.477 85 N N 1.675 120.394 118.700 0.033 0.000 2.857 85 N HA -0.236 4.522 4.740 0.030 0.000 0.242 85 N C 0.876 176.411 175.510 0.042 0.000 0.983 85 N CA 1.844 54.913 53.050 0.032 0.000 0.934 85 N CB -1.530 36.974 38.487 0.027 0.000 1.115 85 N HN 1.571 nan 8.380 nan 0.000 0.593 86 G N -1.751 107.083 108.800 0.056 0.000 2.176 86 G HA2 -0.140 3.838 3.960 0.030 0.000 0.232 86 G HA3 -0.140 3.838 3.960 0.030 0.000 0.232 86 G C 0.064 175.024 174.900 0.100 0.000 0.986 86 G CA 1.279 46.421 45.100 0.070 0.000 0.643 86 G HN 0.979 nan 8.290 nan 0.000 0.522 87 K N 0.049 120.512 120.400 0.105 0.000 2.183 87 K HA 0.747 5.085 4.320 0.030 0.000 0.274 87 K C -0.295 176.434 176.600 0.216 0.000 1.009 87 K CA -0.497 55.883 56.287 0.156 0.000 0.888 87 K CB 0.943 33.511 32.500 0.113 0.000 1.078 87 K HN 1.065 nan 8.250 nan 0.000 0.459 88 F N 2.747 122.785 119.950 0.147 0.000 2.504 88 F HA 0.407 4.949 4.527 0.025 0.000 0.369 88 F C -0.130 175.811 175.800 0.236 0.000 1.082 88 F CA -0.137 57.964 58.000 0.168 0.000 1.216 88 F CB 0.793 39.900 39.000 0.177 0.000 1.108 88 F HN 0.218 nan 8.300 nan 0.000 0.554 89 V N 7.762 127.476 119.914 -0.333 0.000 2.326 89 V HA 0.242 4.380 4.120 0.030 0.000 0.281 89 V C -0.046 175.849 176.094 -0.333 0.000 1.015 89 V CA -0.986 61.208 62.300 -0.176 0.000 0.823 89 V CB 0.831 32.585 31.823 -0.114 0.000 1.009 89 V HN 0.643 nan 8.190 nan 0.000 0.436 90 V N 4.929 124.780 119.914 -0.105 0.000 3.178 90 V HA 0.215 4.354 4.120 0.030 0.000 0.306 90 V C 0.261 176.274 176.094 -0.135 0.000 1.107 90 V CA 0.099 62.323 62.300 -0.126 0.000 1.195 90 V CB 1.503 33.345 31.823 0.033 0.000 0.993 90 V HN 0.615 nan 8.190 nan 0.000 0.493 91 V N 3.049 122.854 119.914 -0.182 0.000 2.614 91 V HA 0.279 4.417 4.120 0.030 0.000 0.281 91 V C -0.265 175.732 176.094 -0.162 0.000 1.031 91 V CA -0.542 61.671 62.300 -0.144 0.000 0.899 91 V CB 1.434 33.182 31.823 -0.125 0.000 1.037 91 V HN 0.982 nan 8.190 nan 0.000 0.456 92 E N 3.367 123.476 120.200 -0.151 0.000 2.312 92 E HA 0.748 5.116 4.350 0.030 0.000 0.259 92 E C -0.334 176.177 176.600 -0.147 0.000 1.122 92 E CA -0.670 55.641 56.400 -0.149 0.000 0.922 92 E CB 1.383 31.000 29.700 -0.139 0.000 1.109 92 E HN 0.492 nan 8.360 nan 0.000 0.442 93 R N 0.853 121.276 120.500 -0.127 0.000 2.668 93 R HA 0.407 4.765 4.340 0.030 0.000 0.272 93 R C -1.298 174.848 176.300 -0.257 0.000 1.019 93 R CA -0.650 55.323 56.100 -0.212 0.000 0.894 93 R CB 2.169 32.415 30.300 -0.090 0.000 1.228 93 R HN 0.518 nan 8.270 nan 0.000 0.460 94 E N 0.941 120.816 120.200 -0.542 0.000 2.378 94 E HA 0.333 4.701 4.350 0.030 0.000 0.283 94 E C -1.702 174.515 176.600 -0.638 0.000 0.979 94 E CA -0.553 55.571 56.400 -0.460 0.000 0.795 94 E CB 1.655 31.202 29.700 -0.255 0.000 1.221 94 E HN 0.516 nan 8.360 nan 0.000 0.428 95 K N 3.406 123.531 120.400 -0.459 0.000 2.258 95 K HA 0.400 4.738 4.320 0.030 0.000 0.284 95 K C -0.503 175.940 176.600 -0.262 0.000 1.051 95 K CA -0.290 55.774 56.287 -0.373 0.000 0.923 95 K CB 0.664 33.084 32.500 -0.134 0.000 1.046 95 K HN 0.369 nan 8.250 nan 0.000 0.474 96 K N 0.392 120.594 120.400 -0.329 0.000 2.306 96 K HA 0.575 4.913 4.320 0.030 0.000 0.236 96 K C -0.373 176.272 176.600 0.076 0.000 1.013 96 K CA -0.905 55.321 56.287 -0.102 0.000 0.857 96 K CB 2.025 34.493 32.500 -0.053 0.000 1.214 96 K HN 0.625 nan 8.250 nan 0.000 0.449 97 S N 1.035 116.803 115.700 0.113 0.000 2.528 97 S HA 0.230 4.718 4.470 0.030 0.000 0.303 97 S C -0.059 174.624 174.600 0.138 0.000 1.123 97 S CA -0.904 57.374 58.200 0.131 0.000 1.138 97 S CB 0.049 63.291 63.200 0.071 0.000 0.984 97 S HN 0.541 nan 8.310 nan 0.000 0.474 98 L N 3.675 124.999 121.223 0.169 0.000 2.462 98 L HA 0.266 4.624 4.340 0.030 0.000 0.272 98 L C -0.289 176.599 176.870 0.030 0.000 1.166 98 L CA 0.429 55.308 54.840 0.065 0.000 0.880 98 L CB 0.876 42.904 42.059 -0.051 0.000 1.142 98 L HN 0.789 nan 8.230 nan 0.000 0.473 99 T N 2.664 117.233 114.554 0.024 0.000 3.585 99 T HA 0.133 4.501 4.350 0.030 0.000 0.252 99 T C 0.273 174.985 174.700 0.021 0.000 1.382 99 T CA -0.428 61.687 62.100 0.025 0.000 1.584 99 T CB 0.270 69.157 68.868 0.032 0.000 0.892 99 T HN 0.666 nan 8.240 nan 0.000 0.671 100 T N 1.208 115.763 114.554 0.002 0.000 2.576 100 T HA 0.118 4.486 4.350 0.030 0.000 0.351 100 T C 1.044 175.753 174.700 0.015 0.000 1.066 100 T CA 0.042 62.138 62.100 -0.007 0.000 1.046 100 T CB 0.264 69.112 68.868 -0.033 0.000 0.999 100 T HN 0.396 nan 8.240 nan 0.000 0.544 101 S N 0.519 116.212 115.700 -0.012 0.000 2.814 101 S HA 0.232 4.720 4.470 0.030 0.000 0.193 101 S C -2.887 171.663 174.600 -0.084 0.000 0.786 101 S CA -0.828 57.363 58.200 -0.016 0.000 0.913 101 S CB -0.352 62.887 63.200 0.066 0.000 1.543 101 S HN 0.450 nan 8.310 nan 0.000 0.552 102 P HA 0.229 nan 4.420 nan 0.000 0.269 102 P C 0.458 177.675 177.300 -0.138 0.000 1.215 102 P CA -0.254 62.782 63.100 -0.106 0.000 0.780 102 P CB 0.792 32.429 31.700 -0.106 0.000 0.898 103 V N -2.718 117.127 119.914 -0.114 0.000 2.988 103 V HA 0.382 4.520 4.120 0.030 0.000 0.356 103 V C -0.177 175.844 176.094 -0.122 0.000 1.380 103 V CA 0.189 62.413 62.300 -0.126 0.000 1.184 103 V CB -0.280 31.487 31.823 -0.094 0.000 1.204 103 V HN 0.298 nan 8.190 nan 0.000 0.530 104 D N 2.157 122.478 120.400 -0.133 0.000 2.886 104 D HA 0.309 4.967 4.640 0.030 0.000 0.355 104 D C 0.141 176.318 176.300 -0.205 0.000 1.274 104 D CA -0.376 53.541 54.000 -0.139 0.000 0.836 104 D CB 1.103 41.849 40.800 -0.090 0.000 1.109 104 D HN 0.251 nan 8.370 nan 0.000 0.488 105 I N 2.342 122.718 120.570 -0.323 0.000 3.114 105 I HA -0.191 3.997 4.170 0.030 0.000 0.320 105 I C 1.444 177.342 176.117 -0.365 0.000 1.230 105 I CA 0.386 61.439 61.300 -0.411 0.000 1.440 105 I CB -1.224 36.267 38.000 -0.848 0.000 1.334 105 I HN 0.183 nan 8.210 nan 0.000 0.532 106 L N 6.267 127.378 121.223 -0.187 0.000 2.456 106 L HA 0.524 4.882 4.340 0.030 0.000 0.246 106 L C 0.059 176.890 176.870 -0.065 0.000 1.238 106 L CA -0.106 54.671 54.840 -0.104 0.000 0.826 106 L CB 0.348 42.376 42.059 -0.053 0.000 1.150 106 L HN 0.390 nan 8.230 nan 0.000 0.514 107 I N 1.382 121.946 120.570 -0.009 0.000 2.529 107 I HA 0.313 4.501 4.170 0.030 0.000 0.284 107 I C -0.427 175.679 176.117 -0.017 0.000 1.088 107 I CA -0.492 60.826 61.300 0.030 0.000 1.062 107 I CB 1.809 39.848 38.000 0.066 0.000 1.218 107 I HN 0.624 nan 8.210 nan 0.000 0.442 108 I N 2.089 122.642 120.570 -0.028 0.000 2.441 108 I HA 0.318 4.506 4.170 0.030 0.000 0.287 108 I C 0.885 176.959 176.117 -0.071 0.000 1.049 108 I CA -0.169 61.103 61.300 -0.046 0.000 1.381 108 I CB 0.816 38.793 38.000 -0.038 0.000 1.409 108 I HN 0.488 nan 8.210 nan 0.000 0.523 109 D N 4.005 124.349 120.400 -0.094 0.000 2.633 109 D HA -0.330 4.329 4.640 0.030 0.000 0.206 109 D C 2.239 178.484 176.300 -0.092 0.000 1.055 109 D CA 3.083 57.013 54.000 -0.118 0.000 0.903 109 D CB -0.170 40.558 40.800 -0.121 0.000 1.115 109 D HN 0.888 nan 8.370 nan 0.000 0.479 110 S N -0.822 114.832 115.700 -0.076 0.000 2.387 110 S HA -0.173 4.315 4.470 0.030 0.000 0.230 110 S C 1.655 176.208 174.600 -0.079 0.000 1.035 110 S CA 1.344 59.502 58.200 -0.068 0.000 1.014 110 S CB -0.537 62.631 63.200 -0.054 0.000 0.836 110 S HN 0.138 nan 8.310 nan 0.000 0.466 111 V N 2.130 121.996 119.914 -0.080 0.000 3.164 111 V HA 0.280 4.418 4.120 0.030 0.000 0.388 111 V C 1.461 177.488 176.094 -0.112 0.000 1.279 111 V CA 0.361 62.605 62.300 -0.093 0.000 1.426 111 V CB -0.001 31.773 31.823 -0.082 0.000 1.330 111 V HN 0.443 nan 8.190 nan 0.000 0.511 112 V N 2.500 122.341 119.914 -0.121 0.000 2.374 112 V HA -0.115 4.023 4.120 0.030 0.000 0.241 112 V C 2.025 178.013 176.094 -0.177 0.000 1.034 112 V CA 2.198 64.428 62.300 -0.116 0.000 1.037 112 V CB -0.188 31.587 31.823 -0.081 0.000 0.682 112 V HN 0.934 nan 8.190 nan 0.000 0.463 113 N N -0.493 118.018 118.700 -0.315 0.000 2.717 113 N HA -0.203 4.555 4.740 0.030 0.000 0.197 113 N C 1.480 176.789 175.510 -0.335 0.000 1.215 113 N CA 0.978 53.633 53.050 -0.658 0.000 0.949 113 N CB -0.193 37.931 38.487 -0.605 0.000 0.999 113 N HN 0.415 nan 8.380 nan 0.000 0.448 114 R N -1.076 119.304 120.500 -0.200 0.000 2.335 114 R HA 0.221 4.579 4.340 0.030 0.000 0.210 114 R C -0.388 175.727 176.300 -0.308 0.000 0.892 114 R CA 0.373 56.366 56.100 -0.178 0.000 1.048 114 R CB 0.874 31.066 30.300 -0.180 0.000 1.067 114 R HN 0.088 nan 8.270 nan 0.000 0.524 115 T N 1.231 115.617 114.554 -0.279 0.000 2.847 115 T HA 0.479 4.848 4.350 0.030 0.000 0.291 115 T C -1.378 173.195 174.700 -0.210 0.000 0.998 115 T CA -0.555 61.262 62.100 -0.471 0.000 0.967 115 T CB 0.844 69.405 68.868 -0.511 0.000 0.954 115 T HN 0.166 nan 8.240 nan 0.000 0.441 116 Y N 1.065 121.287 120.300 -0.130 0.000 2.624 116 Y HA 0.662 5.230 4.550 0.030 0.000 0.334 116 Y C -3.400 172.489 175.900 -0.018 0.000 1.155 116 Y CA -3.218 54.897 58.100 0.025 0.000 1.046 116 Y CB 0.394 38.990 38.460 0.227 0.000 1.316 116 Y HN 0.261 nan 8.280 nan 0.000 0.457 117 P HA 0.220 nan 4.420 nan 0.000 0.268 117 P C 0.788 178.214 177.300 0.211 0.000 1.204 117 P CA 2.292 65.495 63.100 0.172 0.000 0.768 117 P CB 0.958 32.768 31.700 0.183 0.000 0.842 118 G N 1.910 110.757 108.800 0.078 0.000 2.225 118 G HA2 -0.233 3.745 3.960 0.030 0.000 0.254 118 G HA3 -0.233 3.745 3.960 0.030 0.000 0.254 118 G C 0.507 175.429 174.900 0.038 0.000 0.988 118 G CA 0.033 45.177 45.100 0.074 0.000 0.625 118 G HN 0.847 nan 8.290 nan 0.000 0.527 119 A N -0.150 122.580 122.820 -0.150 0.000 2.483 119 A HA 0.592 4.930 4.320 0.030 0.000 0.238 119 A C 0.563 178.023 177.584 -0.206 0.000 1.070 119 A CA 0.793 52.591 52.037 -0.399 0.000 0.770 119 A CB 0.748 18.946 19.000 -1.335 0.000 1.008 119 A HN 1.199 nan 8.150 nan 0.000 0.497 120 V N 2.768 122.629 119.914 -0.088 0.000 2.483 120 V HA 0.473 4.611 4.120 0.030 0.000 0.295 120 V C 0.169 176.256 176.094 -0.012 0.000 1.035 120 V CA -0.289 62.013 62.300 0.003 0.000 0.896 120 V CB 1.239 33.144 31.823 0.136 0.000 0.986 120 V HN 1.040 nan 8.190 nan 0.000 0.447 121 Q N 2.931 122.746 119.800 0.025 0.000 2.501 121 Q HA 0.610 4.968 4.340 0.030 0.000 0.288 121 Q C -1.566 174.507 176.000 0.121 0.000 1.051 121 Q CA -0.943 54.870 55.803 0.017 0.000 0.788 121 Q CB 3.004 31.698 28.738 -0.075 0.000 1.469 121 Q HN 0.548 nan 8.270 nan 0.000 0.416 122 L N 1.389 122.682 121.223 0.117 0.000 2.265 122 L HA 0.485 4.843 4.340 0.030 0.000 0.288 122 L C -0.005 177.039 176.870 0.291 0.000 1.058 122 L CA -0.674 54.255 54.840 0.149 0.000 0.809 122 L CB 1.043 43.147 42.059 0.075 0.000 1.179 122 L HN 0.685 nan 8.230 nan 0.000 0.429 123 A N 4.200 127.179 122.820 0.267 0.000 2.785 123 A HA 0.319 4.657 4.320 0.030 0.000 0.294 123 A C -0.046 177.601 177.584 0.105 0.000 1.597 123 A CA -0.208 51.973 52.037 0.240 0.000 1.283 123 A CB -1.033 18.141 19.000 0.291 0.000 1.088 123 A HN 0.869 nan 8.150 nan 0.000 0.568 124 N N 0.016 118.815 118.700 0.165 0.000 3.204 124 N HA 0.219 4.977 4.740 0.030 0.000 0.285 124 N C 0.535 176.114 175.510 0.114 0.000 1.536 124 N CA -0.801 52.305 53.050 0.093 0.000 0.832 124 N CB 0.493 39.022 38.487 0.071 0.000 1.645 124 N HN -0.021 nan 8.380 nan 0.000 0.586 125 K N -0.475 119.968 120.400 0.071 0.000 2.160 125 K HA -0.066 4.273 4.320 0.030 0.000 0.206 125 K C 1.290 177.944 176.600 0.091 0.000 1.047 125 K CA 1.670 57.997 56.287 0.066 0.000 0.930 125 K CB -0.690 31.834 32.500 0.039 0.000 0.720 125 K HN 0.653 nan 8.250 nan 0.000 0.450 126 A N 0.369 123.247 122.820 0.096 0.000 2.067 126 A HA -0.083 4.255 4.320 0.030 0.000 0.217 126 A C 1.852 179.519 177.584 0.139 0.000 1.156 126 A CA 0.526 52.614 52.037 0.085 0.000 0.683 126 A CB -0.522 18.507 19.000 0.048 0.000 0.808 126 A HN 0.397 nan 8.150 nan 0.000 0.455 127 F N 1.411 121.370 119.950 0.014 0.000 2.031 127 F HA -0.025 4.520 4.527 0.030 0.000 0.295 127 F C 2.378 178.182 175.800 0.006 0.000 1.133 127 F CA 1.019 59.033 58.000 0.025 0.000 1.188 127 F CB -0.969 38.056 39.000 0.041 0.000 0.974 127 F HN 0.213 nan 8.300 nan 0.000 0.473 128 A N -0.868 122.183 122.820 0.385 0.000 2.285 128 A HA -0.191 4.147 4.320 0.030 0.000 0.214 128 A C 1.082 178.744 177.584 0.131 0.000 1.188 128 A CA 1.961 54.103 52.037 0.176 0.000 0.707 128 A CB -1.013 18.012 19.000 0.042 0.000 0.771 128 A HN 0.561 nan 8.150 nan 0.000 0.488 129 D N -1.856 118.624 120.400 0.134 0.000 2.540 129 D HA 0.187 4.846 4.640 0.030 0.000 0.229 129 D C 0.008 176.333 176.300 0.041 0.000 1.250 129 D CA 0.058 54.096 54.000 0.063 0.000 0.817 129 D CB -0.051 40.777 40.800 0.045 0.000 1.060 129 D HN 0.540 nan 8.370 nan 0.000 0.508 130 N N 0.078 118.812 118.700 0.057 0.000 2.901 130 N HA -0.165 4.593 4.740 0.030 0.000 0.248 130 N C -0.706 174.785 175.510 -0.032 0.000 1.044 130 N CA 0.327 53.379 53.050 0.004 0.000 0.847 130 N CB -0.516 37.969 38.487 -0.004 0.000 1.127 130 N HN 0.145 nan 8.380 nan 0.000 0.562 131 Q N -0.605 119.176 119.800 -0.032 0.000 2.928 131 Q HA 0.265 4.623 4.340 0.030 0.000 0.353 131 Q C -2.757 173.199 176.000 -0.073 0.000 0.870 131 Q CA -1.130 54.642 55.803 -0.051 0.000 0.963 131 Q CB 1.408 30.130 28.738 -0.026 0.000 1.419 131 Q HN 0.245 nan 8.270 nan 0.000 0.396 132 P HA 0.093 nan 4.420 nan 0.000 0.271 132 P C -0.157 177.069 177.300 -0.123 0.000 1.218 132 P CA -0.019 62.960 63.100 -0.202 0.000 0.780 132 P CB 0.955 32.367 31.700 -0.480 0.000 0.901 133 S N 1.936 117.599 115.700 -0.061 0.000 2.489 133 S HA 0.278 4.766 4.470 0.030 0.000 0.277 133 S C 0.279 174.846 174.600 -0.056 0.000 1.230 133 S CA -0.539 57.634 58.200 -0.046 0.000 1.053 133 S CB -0.161 63.032 63.200 -0.013 0.000 0.955 133 S HN 0.364 nan 8.310 nan 0.000 0.488 134 L N 4.207 125.391 121.223 -0.064 0.000 2.397 134 L HA 0.374 4.732 4.340 0.030 0.000 0.271 134 L C -0.193 176.670 176.870 -0.012 0.000 1.148 134 L CA -0.228 54.577 54.840 -0.059 0.000 0.825 134 L CB 0.613 42.643 42.059 -0.049 0.000 1.117 134 L HN 0.578 nan 8.230 nan 0.000 0.456 135 L N 5.883 127.114 121.223 0.013 0.000 2.426 135 L HA 0.327 4.685 4.340 0.030 0.000 0.255 135 L C -0.707 176.208 176.870 0.076 0.000 1.080 135 L CA -0.616 54.248 54.840 0.040 0.000 0.960 135 L CB 1.106 43.199 42.059 0.057 0.000 1.326 135 L HN 0.311 nan 8.230 nan 0.000 0.441 136 V N 4.063 124.013 119.914 0.060 0.000 2.493 136 V HA 0.464 4.602 4.120 0.030 0.000 0.292 136 V C 0.655 176.798 176.094 0.081 0.000 1.016 136 V CA 0.543 62.893 62.300 0.083 0.000 1.097 136 V CB 0.423 32.282 31.823 0.060 0.000 0.947 136 V HN 0.841 nan 8.190 nan 0.000 0.479 137 A N 5.762 128.661 122.820 0.133 0.000 2.605 137 A HA 0.568 4.906 4.320 0.030 0.000 0.294 137 A C -0.613 177.080 177.584 0.182 0.000 1.062 137 A CA -1.005 51.106 52.037 0.123 0.000 0.682 137 A CB 1.177 20.220 19.000 0.072 0.000 1.278 137 A HN 0.642 nan 8.150 nan 0.000 0.410 138 K N 1.198 121.683 120.400 0.141 0.000 2.436 138 K HA 0.287 4.625 4.320 0.030 0.000 0.275 138 K C -0.399 176.320 176.600 0.198 0.000 0.999 138 K CA 0.059 56.427 56.287 0.135 0.000 0.980 138 K CB 0.336 32.893 32.500 0.094 0.000 0.919 138 K HN 0.478 nan 8.250 nan 0.000 0.484 139 R N 2.495 123.075 120.500 0.134 0.000 2.670 139 R HA 0.286 4.644 4.340 0.030 0.000 0.289 139 R C -0.099 176.233 176.300 0.053 0.000 0.965 139 R CA -0.825 55.334 56.100 0.097 0.000 0.899 139 R CB 1.541 31.878 30.300 0.061 0.000 1.173 139 R HN 0.539 nan 8.270 nan 0.000 0.456 140 K N 2.413 122.826 120.400 0.021 0.000 2.149 140 K HA 0.229 4.568 4.320 0.030 0.000 0.245 140 K C -1.974 174.622 176.600 -0.007 0.000 1.024 140 K CA -1.227 55.065 56.287 0.008 0.000 0.899 140 K CB 0.083 32.581 32.500 -0.003 0.000 1.038 140 K HN 0.312 nan 8.250 nan 0.000 0.496 141 P HA 0.171 nan 4.420 nan 0.000 0.276 141 P C -1.277 176.013 177.300 -0.018 0.000 1.252 141 P CA -0.401 62.693 63.100 -0.010 0.000 0.802 141 P CB 0.625 32.320 31.700 -0.008 0.000 1.035 142 L N 1.152 122.364 121.223 -0.018 0.000 2.445 142 L HA 0.530 4.888 4.340 0.030 0.000 0.262 142 L C -1.214 175.647 176.870 -0.015 0.000 0.974 142 L CA -0.588 54.241 54.840 -0.018 0.000 0.822 142 L CB 1.942 43.992 42.059 -0.016 0.000 1.339 142 L HN 0.131 nan 8.230 nan 0.000 0.409 143 N N 5.656 124.348 118.700 -0.014 0.000 2.419 143 N HA 0.439 5.197 4.740 0.030 0.000 0.264 143 N C -0.753 174.750 175.510 -0.011 0.000 1.031 143 N CA -0.140 52.901 53.050 -0.015 0.000 0.951 143 N CB 1.605 40.084 38.487 -0.014 0.000 1.101 143 N HN 0.729 nan 8.380 nan 0.000 0.488 144 I N -0.982 119.579 120.570 -0.016 0.000 2.441 144 I HA 0.552 4.740 4.170 0.030 0.000 0.295 144 I C -0.468 175.630 176.117 -0.030 0.000 0.994 144 I CA -0.772 60.521 61.300 -0.012 0.000 1.144 144 I CB 1.806 39.802 38.000 -0.007 0.000 1.314 144 I HN 0.270 nan 8.210 nan 0.000 0.445 145 S N 6.740 122.423 115.700 -0.028 0.000 2.745 145 S HA 0.477 4.965 4.470 0.030 0.000 0.283 145 S C -0.402 174.162 174.600 -0.060 0.000 1.170 145 S CA -0.668 57.503 58.200 -0.047 0.000 1.119 145 S CB 0.958 64.138 63.200 -0.033 0.000 1.035 145 S HN 0.783 nan 8.310 nan 0.000 0.483 146 I N 2.438 122.942 120.570 -0.110 0.000 3.045 146 I HA -0.023 4.166 4.170 0.030 0.000 0.288 146 I C 0.556 176.601 176.117 -0.121 0.000 1.238 146 I CA 0.389 61.598 61.300 -0.151 0.000 1.396 146 I CB 0.639 38.468 38.000 -0.286 0.000 1.355 146 I HN 0.876 nan 8.210 nan 0.000 0.601 147 D N 5.951 126.291 120.400 -0.100 0.000 2.463 147 D HA 0.124 4.783 4.640 0.030 0.000 0.224 147 D C 0.256 176.476 176.300 -0.133 0.000 1.174 147 D CA -0.232 53.721 54.000 -0.079 0.000 0.829 147 D CB -0.203 40.587 40.800 -0.018 0.000 0.993 147 D HN 0.280 nan 8.370 nan 0.000 0.497 148 L N -0.016 121.040 121.223 -0.278 0.000 2.529 148 L HA 0.192 4.551 4.340 0.030 0.000 0.287 148 L C -0.429 176.288 176.870 -0.255 0.000 1.241 148 L CA 0.152 54.700 54.840 -0.485 0.000 0.857 148 L CB 0.370 41.788 42.059 -1.068 0.000 1.113 148 L HN 0.016 nan 8.230 nan 0.000 0.504 149 P HA -0.254 nan 4.420 nan 0.000 0.216 149 P C 1.055 178.402 177.300 0.078 0.000 1.151 149 P CA 1.993 65.207 63.100 0.190 0.000 0.953 149 P CB -0.443 31.540 31.700 0.472 0.000 0.789 150 G N -1.161 107.775 108.800 0.227 0.000 3.305 150 G HA2 0.199 4.177 3.960 0.030 0.000 0.203 150 G HA3 0.199 4.177 3.960 0.030 0.000 0.203 150 G C 0.888 175.635 174.900 -0.254 0.000 1.168 150 G CA 0.907 45.731 45.100 -0.459 0.000 1.411 150 G HN 0.937 nan 8.290 nan 0.000 0.524 151 M N -0.308 119.200 119.600 -0.154 0.000 2.851 151 M HA 0.002 4.501 4.480 0.030 0.000 0.452 151 M C 0.922 177.224 176.300 0.003 0.000 1.422 151 M CA 1.047 56.325 55.300 -0.036 0.000 1.003 151 M CB -1.705 30.911 32.600 0.026 0.000 1.625 151 M HN 0.586 nan 8.290 nan 0.000 0.525 152 R N 2.718 123.188 120.500 -0.050 0.000 2.607 152 R HA 0.896 5.254 4.340 0.030 0.000 0.261 152 R C 1.342 177.640 176.300 -0.004 0.000 1.051 152 R CA 0.087 56.179 56.100 -0.014 0.000 1.110 152 R CB 0.274 30.509 30.300 -0.107 0.000 1.158 152 R HN 0.671 nan 8.270 nan 0.000 0.543 153 K N 0.634 121.045 120.400 0.018 0.000 2.360 153 K HA 0.033 4.371 4.320 0.030 0.000 0.196 153 K C 0.669 177.268 176.600 -0.001 0.000 1.049 153 K CA 0.881 57.174 56.287 0.009 0.000 1.049 153 K CB -0.220 32.293 32.500 0.022 0.000 0.881 153 K HN 0.831 nan 8.250 nan 0.000 0.542 154 E N 1.023 121.222 120.200 -0.001 0.000 2.349 154 E HA -0.004 4.364 4.350 0.030 0.000 0.201 154 E C 0.669 177.240 176.600 -0.048 0.000 1.087 154 E CA 0.018 56.411 56.400 -0.011 0.000 1.128 154 E CB -0.082 29.628 29.700 0.017 0.000 1.188 154 E HN 0.477 nan 8.360 nan 0.000 0.445 155 N N 0.147 118.809 118.700 -0.062 0.000 2.432 155 N HA -0.059 4.699 4.740 0.030 0.000 0.174 155 N C 0.445 175.905 175.510 -0.083 0.000 1.037 155 N CA 0.185 53.179 53.050 -0.095 0.000 0.892 155 N CB -0.419 38.004 38.487 -0.107 0.000 1.049 155 N HN -0.079 nan 8.380 nan 0.000 0.442 156 T N 1.998 116.518 114.554 -0.057 0.000 2.908 156 T HA 0.190 4.559 4.350 0.030 0.000 0.301 156 T C 0.224 174.896 174.700 -0.048 0.000 1.019 156 T CA 0.227 62.298 62.100 -0.048 0.000 1.152 156 T CB 0.194 69.044 68.868 -0.031 0.000 0.966 156 T HN 0.121 nan 8.240 nan 0.000 0.540 157 I N 2.021 122.560 120.570 -0.052 0.000 2.910 157 I HA 0.435 4.623 4.170 0.030 0.000 0.310 157 I C 0.392 176.487 176.117 -0.038 0.000 1.043 157 I CA -0.776 60.496 61.300 -0.047 0.000 1.053 157 I CB 2.309 40.274 38.000 -0.058 0.000 1.242 157 I HN 0.468 nan 8.210 nan 0.000 0.452 158 T N 4.214 118.749 114.554 -0.033 0.000 2.815 158 T HA 0.557 4.926 4.350 0.030 0.000 0.289 158 T C -0.963 173.719 174.700 -0.030 0.000 1.000 158 T CA -0.487 61.596 62.100 -0.027 0.000 0.958 158 T CB 0.643 69.498 68.868 -0.020 0.000 0.944 158 T HN 0.215 nan 8.240 nan 0.000 0.442 159 V N 6.377 126.273 119.914 -0.031 0.000 2.427 159 V HA 0.345 4.483 4.120 0.030 0.000 0.286 159 V C 1.170 177.248 176.094 -0.027 0.000 1.034 159 V CA -0.753 61.525 62.300 -0.036 0.000 0.893 159 V CB 1.528 33.323 31.823 -0.046 0.000 0.982 159 V HN 0.805 nan 8.190 nan 0.000 0.452 160 Q N 2.066 121.850 119.800 -0.026 0.000 2.020 160 Q HA 0.041 4.399 4.340 0.030 0.000 0.198 160 Q C 0.270 176.264 176.000 -0.011 0.000 0.974 160 Q CA 1.330 57.123 55.803 -0.016 0.000 0.829 160 Q CB -0.036 28.693 28.738 -0.015 0.000 0.894 160 Q HN 0.737 nan 8.270 nan 0.000 0.433 161 N N 1.301 119.991 118.700 -0.017 0.000 2.564 161 N HA 0.230 4.988 4.740 0.030 0.000 0.248 161 N C -2.554 172.941 175.510 -0.025 0.000 0.986 161 N CA -1.532 51.513 53.050 -0.009 0.000 0.921 161 N CB 1.521 40.005 38.487 -0.006 0.000 1.136 161 N HN -0.109 nan 8.380 nan 0.000 0.509 162 P HA -0.014 nan 4.420 nan 0.000 0.251 162 P C -0.014 177.281 177.300 -0.008 0.000 1.624 162 P CA 0.287 63.389 63.100 0.003 0.000 0.907 162 P CB -0.669 31.064 31.700 0.056 0.000 1.867 163 T N -4.130 110.362 114.554 -0.103 0.000 2.907 163 T HA 0.175 4.544 4.350 0.030 0.000 0.284 163 T C 0.844 175.258 174.700 -0.477 0.000 1.004 163 T CA -0.670 61.340 62.100 -0.149 0.000 1.063 163 T CB 0.915 69.754 68.868 -0.048 0.000 0.992 163 T HN 0.047 nan 8.240 nan 0.000 0.483 164 Y N 3.491 123.245 120.300 -0.910 0.000 1.967 164 Y HA -0.255 4.313 4.550 0.030 0.000 0.255 164 Y C 2.462 178.063 175.900 -0.498 0.000 1.197 164 Y CA 2.725 60.138 58.100 -1.145 0.000 1.088 164 Y CB -1.172 37.010 38.460 -0.464 0.000 0.917 164 Y HN 0.856 nan 8.280 nan 0.000 0.497 165 G N 0.224 108.808 108.800 -0.360 0.000 2.574 165 G HA2 -0.418 3.560 3.960 0.030 0.000 0.220 165 G HA3 -0.418 3.560 3.960 0.030 0.000 0.220 165 G C 1.560 176.231 174.900 -0.382 0.000 1.173 165 G CA 1.377 46.259 45.100 -0.364 0.000 0.772 165 G HN 0.494 nan 8.290 nan 0.000 0.585 166 N N 0.339 118.870 118.700 -0.282 0.000 2.006 166 N HA -0.124 4.634 4.740 0.030 0.000 0.196 166 N C 2.400 177.753 175.510 -0.261 0.000 1.057 166 N CA 1.465 54.383 53.050 -0.219 0.000 0.853 166 N CB -1.090 37.302 38.487 -0.158 0.000 1.051 166 N HN 0.156 nan 8.380 nan 0.000 0.423 167 V N 1.838 121.562 119.914 -0.316 0.000 2.250 167 V HA -0.319 3.819 4.120 0.030 0.000 0.250 167 V C 2.398 178.331 176.094 -0.269 0.000 1.060 167 V CA 2.110 64.258 62.300 -0.253 0.000 1.030 167 V CB -1.161 30.524 31.823 -0.230 0.000 0.643 167 V HN 0.403 nan 8.190 nan 0.000 0.445 168 A N 0.272 122.809 122.820 -0.472 0.000 1.869 168 A HA -0.246 4.092 4.320 0.030 0.000 0.218 168 A C 2.467 179.910 177.584 -0.236 0.000 1.203 168 A CA 2.576 54.371 52.037 -0.403 0.000 0.638 168 A CB -1.578 16.965 19.000 -0.763 0.000 0.831 168 A HN 0.589 nan 8.150 nan 0.000 0.450 169 G N -0.766 107.891 108.800 -0.238 0.000 2.491 169 G HA2 -0.093 3.885 3.960 0.030 0.000 0.218 169 G HA3 -0.093 3.885 3.960 0.030 0.000 0.218 169 G C 1.819 176.641 174.900 -0.129 0.000 1.180 169 G CA 2.074 47.083 45.100 -0.150 0.000 0.774 169 G HN 1.027 nan 8.290 nan 0.000 0.562 170 A N -0.094 122.646 122.820 -0.135 0.000 1.903 170 A HA -0.037 4.301 4.320 0.030 0.000 0.219 170 A C 2.634 180.137 177.584 -0.135 0.000 1.191 170 A CA 2.139 54.106 52.037 -0.116 0.000 0.638 170 A CB -0.911 18.026 19.000 -0.105 0.000 0.823 170 A HN 0.320 nan 8.150 nan 0.000 0.451 171 V N 0.631 120.452 119.914 -0.155 0.000 2.214 171 V HA -0.314 3.824 4.120 0.030 0.000 0.245 171 V C 2.234 178.198 176.094 -0.216 0.000 1.047 171 V CA 2.517 64.687 62.300 -0.216 0.000 0.998 171 V CB -0.869 30.812 31.823 -0.236 0.000 0.633 171 V HN 0.597 nan 8.190 nan 0.000 0.446 172 D N -0.208 120.098 120.400 -0.157 0.000 2.263 172 D HA -0.238 4.420 4.640 0.030 0.000 0.193 172 D C 1.778 178.019 176.300 -0.097 0.000 1.013 172 D CA 1.929 55.865 54.000 -0.107 0.000 0.892 172 D CB -0.358 40.404 40.800 -0.064 0.000 0.909 172 D HN 0.524 nan 8.370 nan 0.000 0.449 173 D N 0.344 120.685 120.400 -0.099 0.000 2.077 173 D HA -0.074 4.584 4.640 0.030 0.000 0.197 173 D C 2.506 178.754 176.300 -0.088 0.000 0.983 173 D CA 0.234 54.188 54.000 -0.077 0.000 0.841 173 D CB -0.667 40.089 40.800 -0.073 0.000 0.992 173 D HN 0.184 nan 8.370 nan 0.000 0.450 174 L N 0.685 121.832 121.223 -0.125 0.000 2.054 174 L HA -0.249 4.109 4.340 0.030 0.000 0.220 174 L C 2.584 179.348 176.870 -0.177 0.000 1.081 174 L CA 1.133 55.878 54.840 -0.157 0.000 0.780 174 L CB -0.731 41.198 42.059 -0.217 0.000 0.893 174 L HN -0.009 nan 8.230 nan 0.000 0.438 175 V N 0.056 119.822 119.914 -0.246 0.000 2.220 175 V HA -0.306 3.833 4.120 0.030 0.000 0.246 175 V C 2.560 178.649 176.094 -0.009 0.000 1.049 175 V CA 2.298 64.452 62.300 -0.243 0.000 1.003 175 V CB -0.497 31.156 31.823 -0.283 0.000 0.634 175 V HN 0.674 nan 8.190 nan 0.000 0.444 176 S N -1.787 113.914 115.700 0.002 0.000 2.603 176 S HA -0.106 4.382 4.470 0.030 0.000 0.229 176 S C 1.633 176.269 174.600 0.060 0.000 0.972 176 S CA 1.317 59.551 58.200 0.057 0.000 0.935 176 S CB -0.218 63.000 63.200 0.031 0.000 0.769 176 S HN 0.600 nan 8.310 nan 0.000 0.536 177 T N 1.114 115.697 114.554 0.047 0.000 2.623 177 T HA -0.073 4.295 4.350 0.030 0.000 0.254 177 T C 1.088 175.865 174.700 0.127 0.000 1.075 177 T CA 1.375 63.510 62.100 0.059 0.000 1.177 177 T CB -0.684 68.192 68.868 0.014 0.000 0.869 177 T HN 0.758 nan 8.240 nan 0.000 0.403 178 W N 2.232 123.453 121.300 -0.131 0.000 2.305 178 W HA -0.277 4.401 4.660 0.030 0.000 0.308 178 W C 2.102 178.632 176.519 0.019 0.000 1.226 178 W CA 1.763 59.017 57.345 -0.151 0.000 1.253 178 W CB -0.517 28.768 29.460 -0.292 0.000 1.146 178 W HN 0.278 nan 8.180 nan 0.000 0.507 179 N N -0.114 118.839 118.700 0.421 0.000 2.364 179 N HA -0.199 4.560 4.740 0.030 0.000 0.183 179 N C 1.697 177.215 175.510 0.014 0.000 1.022 179 N CA 1.738 54.917 53.050 0.215 0.000 0.883 179 N CB -0.177 38.481 38.487 0.286 0.000 0.965 179 N HN 0.214 nan 8.380 nan 0.000 0.438 180 E N -0.353 119.866 120.200 0.031 0.000 2.065 180 E HA 0.033 4.401 4.350 0.030 0.000 0.191 180 E C 1.147 177.736 176.600 -0.020 0.000 0.960 180 E CA 0.958 57.357 56.400 -0.001 0.000 0.824 180 E CB -0.222 29.487 29.700 0.015 0.000 0.793 180 E HN 0.326 nan 8.360 nan 0.000 0.459 181 K N 0.106 120.539 120.400 0.055 0.000 2.862 181 K HA 0.151 4.490 4.320 0.030 0.000 0.229 181 K C 0.153 176.783 176.600 0.049 0.000 1.107 181 K CA 0.128 56.449 56.287 0.057 0.000 1.222 181 K CB -0.731 31.851 32.500 0.136 0.000 1.067 181 K HN 0.283 nan 8.250 nan 0.000 0.464 182 Y N -2.923 117.178 120.300 -0.331 0.000 2.870 182 Y HA -0.069 4.499 4.550 0.030 0.000 0.329 182 Y C 2.311 177.784 175.900 -0.711 0.000 0.899 182 Y CA 0.216 58.028 58.100 -0.479 0.000 0.953 182 Y CB -0.060 37.966 38.460 -0.725 0.000 1.418 182 Y HN 0.249 nan 8.280 nan 0.000 0.549 183 S N 0.626 115.973 115.700 -0.589 0.000 2.381 183 S HA -0.271 4.217 4.470 0.030 0.000 0.230 183 S C 1.790 176.176 174.600 -0.355 0.000 1.052 183 S CA 2.927 60.742 58.200 -0.641 0.000 1.068 183 S CB -0.308 62.728 63.200 -0.272 0.000 0.918 183 S HN 0.579 nan 8.310 nan 0.000 0.448 184 T N -2.866 111.560 114.554 -0.213 0.000 3.038 184 T HA 0.308 4.676 4.350 0.030 0.000 0.244 184 T C 2.318 176.945 174.700 -0.122 0.000 1.016 184 T CA 1.146 63.173 62.100 -0.122 0.000 1.098 184 T CB -1.576 67.240 68.868 -0.087 0.000 0.954 184 T HN 0.487 nan 8.240 nan 0.000 0.469 185 T N 0.942 115.403 114.554 -0.155 0.000 2.795 185 T HA -0.168 4.200 4.350 0.030 0.000 0.266 185 T C 0.809 175.355 174.700 -0.257 0.000 1.056 185 T CA 1.667 63.654 62.100 -0.189 0.000 1.141 185 T CB -0.751 67.998 68.868 -0.198 0.000 0.840 185 T HN 0.645 nan 8.240 nan 0.000 0.493 186 H N -2.253 116.755 119.070 -0.104 0.000 2.908 186 H HA 0.711 5.285 4.556 0.030 0.000 0.350 186 H C -0.900 174.468 175.328 0.068 0.000 1.217 186 H CA -0.429 55.627 56.048 0.014 0.000 1.168 186 H CB 2.316 32.147 29.762 0.114 0.000 1.891 186 H HN 0.100 nan 8.280 nan 0.000 0.566 187 T N 1.065 115.808 114.554 0.314 0.000 2.932 187 T HA 0.360 4.728 4.350 0.030 0.000 0.318 187 T C -1.340 173.504 174.700 0.239 0.000 1.265 187 T CA -0.745 61.492 62.100 0.228 0.000 1.036 187 T CB 0.813 69.749 68.868 0.113 0.000 1.209 187 T HN 0.292 nan 8.240 nan 0.000 0.484 188 L N 4.809 126.147 121.223 0.192 0.000 2.278 188 L HA 0.396 4.754 4.340 0.030 0.000 0.287 188 L C -1.742 175.194 176.870 0.110 0.000 1.072 188 L CA -1.784 53.148 54.840 0.154 0.000 0.819 188 L CB 0.960 43.082 42.059 0.104 0.000 1.176 188 L HN 0.504 nan 8.230 nan 0.000 0.435 189 P HA 0.137 nan 4.420 nan 0.000 0.270 189 P C -0.335 177.012 177.300 0.077 0.000 1.242 189 P CA -0.395 62.754 63.100 0.082 0.000 0.768 189 P CB 0.798 32.544 31.700 0.077 0.000 0.820 190 A N 5.058 127.917 122.820 0.066 0.000 2.540 190 A HA 0.058 4.396 4.320 0.030 0.000 0.264 190 A C 0.390 178.007 177.584 0.054 0.000 1.080 190 A CA 0.360 52.435 52.037 0.063 0.000 0.776 190 A CB -0.564 18.460 19.000 0.040 0.000 1.011 190 A HN 0.528 nan 8.150 nan 0.000 0.514 191 R N 1.606 122.140 120.500 0.057 0.000 2.750 191 R HA 0.804 5.162 4.340 0.030 0.000 0.281 191 R C -0.734 175.578 176.300 0.020 0.000 0.972 191 R CA -0.424 55.697 56.100 0.036 0.000 0.912 191 R CB 2.133 32.451 30.300 0.029 0.000 1.187 191 R HN 0.827 nan 8.270 nan 0.000 0.464 192 M N 1.267 120.884 119.600 0.028 0.000 2.414 192 M HA 0.220 4.719 4.480 0.030 0.000 0.287 192 M C -1.732 174.604 176.300 0.061 0.000 1.181 192 M CA -0.461 54.867 55.300 0.046 0.000 0.933 192 M CB 2.932 35.594 32.600 0.103 0.000 1.732 192 M HN 0.490 nan 8.290 nan 0.000 0.486 193 Q N 2.766 122.595 119.800 0.049 0.000 2.398 193 Q HA 0.342 4.700 4.340 0.030 0.000 0.251 193 Q C -1.903 174.155 176.000 0.097 0.000 0.999 193 Q CA -0.315 55.517 55.803 0.048 0.000 0.874 193 Q CB 1.652 30.385 28.738 -0.009 0.000 1.215 193 Q HN 0.522 nan 8.270 nan 0.000 0.470 194 Y N 2.314 122.614 120.300 0.000 0.000 2.352 194 Y HA 0.545 5.113 4.550 0.029 0.000 0.339 194 Y C -0.810 175.049 175.900 -0.068 0.000 0.992 194 Y CA -0.388 57.697 58.100 -0.026 0.000 1.100 194 Y CB 1.456 39.925 38.460 0.016 0.000 1.192 194 Y HN 0.515 nan 8.280 nan 0.000 0.458 195 T N 3.399 117.385 114.554 -0.946 0.000 2.956 195 T HA 0.579 4.947 4.350 0.030 0.000 0.312 195 T C -1.392 172.757 174.700 -0.919 0.000 1.151 195 T CA -1.058 60.609 62.100 -0.722 0.000 1.024 195 T CB 2.043 70.706 68.868 -0.343 0.000 1.140 195 T HN 0.759 nan 8.240 nan 0.000 0.473 196 E N 0.744 120.591 120.200 -0.589 0.000 2.321 196 E HA 0.689 5.057 4.350 0.030 0.000 0.278 196 E C -1.448 175.012 176.600 -0.233 0.000 0.902 196 E CA -0.908 55.252 56.400 -0.401 0.000 0.758 196 E CB 2.172 31.722 29.700 -0.250 0.000 1.213 196 E HN 0.646 nan 8.360 nan 0.000 0.426 197 S N 2.436 117.999 115.700 -0.229 0.000 2.588 197 S HA 0.480 4.968 4.470 0.030 0.000 0.269 197 S C -0.863 173.584 174.600 -0.255 0.000 1.157 197 S CA -0.833 57.242 58.200 -0.209 0.000 0.824 197 S CB 1.257 64.321 63.200 -0.227 0.000 1.126 197 S HN 0.543 nan 8.310 nan 0.000 0.464 198 M N 2.837 122.276 119.600 -0.269 0.000 2.243 198 M HA 0.277 4.775 4.480 0.030 0.000 0.341 198 M C 0.144 176.046 176.300 -0.662 0.000 1.130 198 M CA -0.353 54.728 55.300 -0.365 0.000 1.162 198 M CB 0.404 32.852 32.600 -0.254 0.000 1.497 198 M HN 0.593 nan 8.290 nan 0.000 0.456 199 V N 1.688 121.237 119.914 -0.608 0.000 2.394 199 V HA 0.371 4.510 4.120 0.030 0.000 0.282 199 V C -0.412 175.345 176.094 -0.561 0.000 1.031 199 V CA -0.355 61.571 62.300 -0.622 0.000 0.881 199 V CB 0.351 31.817 31.823 -0.596 0.000 0.982 199 V HN 0.857 nan 8.190 nan 0.000 0.451 200 Y N 3.020 123.317 120.300 -0.005 0.000 2.687 200 Y HA 0.360 4.928 4.550 0.030 0.000 0.246 200 Y C 1.557 177.696 175.900 0.397 0.000 1.061 200 Y CA 0.137 58.337 58.100 0.167 0.000 1.400 200 Y CB 0.008 38.687 38.460 0.364 0.000 1.325 200 Y HN 0.740 nan 8.280 nan 0.000 0.498 201 S N 0.506 116.525 115.700 0.532 0.000 2.638 201 S HA 0.523 5.011 4.470 0.030 0.000 0.298 201 S C 0.910 175.802 174.600 0.487 0.000 1.111 201 S CA -0.294 58.175 58.200 0.448 0.000 1.027 201 S CB 1.843 65.157 63.200 0.190 0.000 1.064 201 S HN 0.355 nan 8.310 nan 0.000 0.525 202 K N 1.715 121.984 120.400 -0.219 0.000 2.034 202 K HA -0.170 4.168 4.320 0.030 0.000 0.214 202 K C 2.288 178.866 176.600 -0.036 0.000 1.051 202 K CA 2.632 58.827 56.287 -0.154 0.000 0.931 202 K CB -2.119 30.119 32.500 -0.437 0.000 0.715 202 K HN 0.928 nan 8.250 nan 0.000 0.446 203 S N 0.704 116.363 115.700 -0.069 0.000 2.389 203 S HA -0.330 4.158 4.470 0.030 0.000 0.231 203 S C 2.155 176.712 174.600 -0.072 0.000 1.052 203 S CA 1.810 59.980 58.200 -0.050 0.000 1.053 203 S CB -0.329 62.856 63.200 -0.023 0.000 0.886 203 S HN 0.708 nan 8.310 nan 0.000 0.456 204 Q N 0.331 120.078 119.800 -0.089 0.000 2.200 204 Q HA 0.078 4.436 4.340 0.030 0.000 0.197 204 Q C 2.160 178.024 176.000 -0.227 0.000 0.953 204 Q CA 0.490 56.136 55.803 -0.260 0.000 0.851 204 Q CB -0.261 28.139 28.738 -0.564 0.000 0.938 204 Q HN 0.483 nan 8.270 nan 0.000 0.488 205 I N 2.012 122.498 120.570 -0.140 0.000 2.099 205 I HA -0.250 3.938 4.170 0.030 0.000 0.239 205 I C 2.301 178.330 176.117 -0.147 0.000 1.066 205 I CA 1.651 62.848 61.300 -0.171 0.000 1.324 205 I CB -1.225 36.690 38.000 -0.141 0.000 1.037 205 I HN 0.257 nan 8.210 nan 0.000 0.401 206 A N -0.538 122.225 122.820 -0.094 0.000 1.877 206 A HA -0.413 3.925 4.320 0.030 0.000 0.218 206 A C 2.542 180.064 177.584 -0.102 0.000 1.301 206 A CA 3.592 55.575 52.037 -0.091 0.000 0.699 206 A CB -1.866 17.095 19.000 -0.065 0.000 0.844 206 A HN 0.551 nan 8.150 nan 0.000 0.464 207 S N -0.754 114.886 115.700 -0.101 0.000 2.409 207 S HA -0.189 4.299 4.470 0.030 0.000 0.237 207 S C 1.911 176.445 174.600 -0.109 0.000 1.060 207 S CA 2.453 60.595 58.200 -0.097 0.000 1.052 207 S CB -0.609 62.530 63.200 -0.102 0.000 0.871 207 S HN 1.139 nan 8.310 nan 0.000 0.465 208 A N 1.247 123.981 122.820 -0.142 0.000 1.864 208 A HA 0.364 4.702 4.320 0.030 0.000 0.213 208 A C 2.033 179.531 177.584 -0.144 0.000 1.266 208 A CA 0.773 52.722 52.037 -0.147 0.000 0.612 208 A CB -1.078 17.809 19.000 -0.189 0.000 0.940 208 A HN 0.490 nan 8.150 nan 0.000 0.463 209 L N 0.343 121.464 121.223 -0.170 0.000 2.588 209 L HA -0.257 4.101 4.340 0.030 0.000 0.229 209 L C 0.725 177.519 176.870 -0.126 0.000 1.158 209 L CA 1.206 55.944 54.840 -0.171 0.000 0.803 209 L CB -1.081 40.869 42.059 -0.181 0.000 0.926 209 L HN 0.678 nan 8.230 nan 0.000 0.450 210 N N -0.056 118.581 118.700 -0.106 0.000 2.698 210 N HA -0.190 4.568 4.740 0.030 0.000 0.258 210 N C -0.382 175.095 175.510 -0.055 0.000 0.978 210 N CA 0.956 53.958 53.050 -0.080 0.000 0.777 210 N CB -0.770 37.671 38.487 -0.077 0.000 0.907 210 N HN 0.406 nan 8.380 nan 0.000 0.543 211 V N -1.894 117.989 119.914 -0.051 0.000 3.271 211 V HA 0.617 4.755 4.120 0.030 0.000 0.305 211 V C 0.194 176.270 176.094 -0.029 0.000 1.303 211 V CA -0.997 61.294 62.300 -0.014 0.000 1.038 211 V CB 1.738 33.584 31.823 0.038 0.000 1.197 211 V HN 0.332 nan 8.190 nan 0.000 0.478 212 N N 0.136 118.828 118.700 -0.013 0.000 2.425 212 N HA 0.433 5.191 4.740 0.030 0.000 0.268 212 N C 0.865 176.351 175.510 -0.041 0.000 0.991 212 N CA 0.344 53.380 53.050 -0.024 0.000 0.931 212 N CB 2.035 40.515 38.487 -0.011 0.000 1.130 212 N HN 1.033 nan 8.380 nan 0.000 0.493 213 A N 5.292 128.084 122.820 -0.047 0.000 1.859 213 A HA -0.221 4.117 4.320 0.030 0.000 0.217 213 A C 2.004 179.559 177.584 -0.049 0.000 1.198 213 A CA 1.614 53.620 52.037 -0.051 0.000 0.629 213 A CB -0.348 18.618 19.000 -0.058 0.000 0.830 213 A HN 0.824 nan 8.150 nan 0.000 0.446 214 K N -1.555 118.818 120.400 -0.045 0.000 1.991 214 K HA -0.177 4.162 4.320 0.030 0.000 0.212 214 K C 2.343 178.925 176.600 -0.030 0.000 1.049 214 K CA 2.171 58.435 56.287 -0.039 0.000 0.932 214 K CB -1.130 31.350 32.500 -0.034 0.000 0.717 214 K HN 0.627 nan 8.250 nan 0.000 0.441 215 Y N 1.645 121.932 120.300 -0.022 0.000 2.096 215 Y HA -0.255 4.313 4.550 0.030 0.000 0.278 215 Y C 2.274 178.167 175.900 -0.011 0.000 1.192 215 Y CA 2.287 60.386 58.100 -0.001 0.000 1.143 215 Y CB -0.993 37.480 38.460 0.021 0.000 0.963 215 Y HN 0.152 nan 8.280 nan 0.000 0.505 216 L N -0.299 120.878 121.223 -0.077 0.000 1.976 216 L HA -0.222 4.137 4.340 0.030 0.000 0.209 216 L C 2.460 179.252 176.870 -0.129 0.000 1.071 216 L CA 2.315 57.026 54.840 -0.216 0.000 0.746 216 L CB -0.697 41.197 42.059 -0.274 0.000 0.890 216 L HN 0.510 nan 8.230 nan 0.000 0.432 217 D N -0.352 120.017 120.400 -0.052 0.000 2.178 217 D HA -0.226 4.432 4.640 0.030 0.000 0.201 217 D C 1.832 178.131 176.300 -0.002 0.000 0.980 217 D CA 0.866 54.871 54.000 0.008 0.000 0.842 217 D CB -0.099 40.732 40.800 0.051 0.000 0.948 217 D HN 0.369 nan 8.370 nan 0.000 0.472 218 N N -0.371 118.321 118.700 -0.012 0.000 2.223 218 N HA -0.116 4.642 4.740 0.030 0.000 0.185 218 N C 1.436 176.948 175.510 0.004 0.000 1.016 218 N CA 1.249 54.297 53.050 -0.003 0.000 0.863 218 N CB 0.250 38.735 38.487 -0.004 0.000 0.983 218 N HN 0.102 nan 8.380 nan 0.000 0.429 219 S N 0.019 115.721 115.700 0.004 0.000 2.456 219 S HA 0.146 4.634 4.470 0.030 0.000 0.224 219 S C 1.994 176.601 174.600 0.012 0.000 1.035 219 S CA 0.061 58.277 58.200 0.027 0.000 0.940 219 S CB 0.217 63.469 63.200 0.087 0.000 0.799 219 S HN 0.201 nan 8.310 nan 0.000 0.508 220 L N 0.507 121.715 121.223 -0.025 0.000 2.262 220 L HA 0.286 4.644 4.340 0.030 0.000 0.197 220 L C -0.109 176.747 176.870 -0.023 0.000 1.073 220 L CA 0.401 55.218 54.840 -0.039 0.000 0.800 220 L CB -0.339 41.657 42.059 -0.105 0.000 0.987 220 L HN 0.220 nan 8.230 nan 0.000 0.470 221 N N -0.250 118.447 118.700 -0.005 0.000 3.022 221 N HA -0.114 4.644 4.740 0.030 0.000 0.246 221 N C -0.629 174.897 175.510 0.027 0.000 1.119 221 N CA 0.102 53.166 53.050 0.023 0.000 0.681 221 N CB -1.430 37.064 38.487 0.012 0.000 1.037 221 N HN 0.155 nan 8.380 nan 0.000 0.561 222 I N 0.340 120.931 120.570 0.035 0.000 2.691 222 I HA -0.046 4.142 4.170 0.030 0.000 0.288 222 I C 1.045 177.217 176.117 0.092 0.000 1.143 222 I CA 0.270 61.520 61.300 -0.082 0.000 1.364 222 I CB 0.124 37.871 38.000 -0.423 0.000 1.435 222 I HN 0.237 nan 8.210 nan 0.000 0.551 223 D N 7.102 127.519 120.400 0.028 0.000 2.817 223 D HA -0.126 4.532 4.640 0.030 0.000 0.226 223 D C 1.207 177.574 176.300 0.113 0.000 1.080 223 D CA 0.212 54.263 54.000 0.085 0.000 1.114 223 D CB -0.334 40.485 40.800 0.033 0.000 1.159 223 D HN 0.440 nan 8.370 nan 0.000 0.449 224 F N 0.336 120.284 119.950 -0.003 0.000 2.331 224 F HA -0.277 4.269 4.527 0.031 0.000 0.299 224 F C 2.035 177.852 175.800 0.030 0.000 1.041 224 F CA 0.957 58.966 58.000 0.016 0.000 1.417 224 F CB -0.313 38.696 39.000 0.015 0.000 1.102 224 F HN 0.334 nan 8.300 nan 0.000 0.558 225 N N -0.399 118.415 118.700 0.189 0.000 2.187 225 N HA -0.029 4.730 4.740 0.030 0.000 0.190 225 N C 2.191 177.746 175.510 0.075 0.000 1.052 225 N CA 0.655 53.776 53.050 0.118 0.000 0.863 225 N CB -0.387 38.153 38.487 0.087 0.000 1.041 225 N HN 0.133 nan 8.380 nan 0.000 0.447 226 A N 1.156 124.009 122.820 0.054 0.000 1.916 226 A HA -0.277 4.061 4.320 0.030 0.000 0.224 226 A C 2.323 179.927 177.584 0.035 0.000 1.366 226 A CA 2.280 54.337 52.037 0.034 0.000 0.692 226 A CB -1.470 17.544 19.000 0.022 0.000 0.841 226 A HN 0.189 nan 8.150 nan 0.000 0.480 227 V N -0.508 119.429 119.914 0.039 0.000 2.370 227 V HA -0.313 3.825 4.120 0.030 0.000 0.252 227 V C 2.987 179.118 176.094 0.062 0.000 1.068 227 V CA 2.365 64.695 62.300 0.050 0.000 1.061 227 V CB -1.335 30.516 31.823 0.047 0.000 0.656 227 V HN 0.741 nan 8.190 nan 0.000 0.455 228 A N 1.068 123.934 122.820 0.076 0.000 2.015 228 A HA -0.102 4.236 4.320 0.030 0.000 0.219 228 A C 0.941 178.537 177.584 0.021 0.000 1.163 228 A CA 1.548 53.623 52.037 0.064 0.000 0.646 228 A CB -0.534 18.518 19.000 0.087 0.000 0.806 228 A HN 0.820 nan 8.150 nan 0.000 0.448 229 N N -2.831 115.881 118.700 0.021 0.000 2.576 229 N HA 0.456 5.214 4.740 0.030 0.000 0.269 229 N C 0.612 176.120 175.510 -0.004 0.000 1.058 229 N CA -0.014 53.038 53.050 0.002 0.000 0.860 229 N CB 0.991 39.483 38.487 0.008 0.000 1.249 229 N HN 0.283 nan 8.380 nan 0.000 0.525 230 G N 1.572 110.361 108.800 -0.018 0.000 2.563 230 G HA2 -0.490 3.489 3.960 0.030 0.000 0.250 230 G HA3 -0.490 3.489 3.960 0.030 0.000 0.250 230 G C 0.827 175.723 174.900 -0.007 0.000 0.995 230 G CA 1.470 46.557 45.100 -0.021 0.000 0.666 230 G HN 0.657 nan 8.290 nan 0.000 0.590 231 E N -0.286 119.916 120.200 0.003 0.000 2.268 231 E HA 0.149 4.517 4.350 0.030 0.000 0.195 231 E C 1.117 177.724 176.600 0.011 0.000 0.995 231 E CA 1.021 57.425 56.400 0.008 0.000 0.836 231 E CB 0.137 29.845 29.700 0.012 0.000 0.763 231 E HN 0.500 nan 8.360 nan 0.000 0.491 232 K N -0.015 120.393 120.400 0.015 0.000 2.578 232 K HA 0.282 4.620 4.320 0.030 0.000 0.269 232 K C -1.722 174.896 176.600 0.031 0.000 0.941 232 K CA -0.571 55.727 56.287 0.019 0.000 0.847 232 K CB 1.700 34.205 32.500 0.009 0.000 1.397 232 K HN -0.218 nan 8.250 nan 0.000 0.422 233 K N 1.978 122.407 120.400 0.049 0.000 2.397 233 K HA 0.589 4.927 4.320 0.030 0.000 0.253 233 K C -1.529 175.119 176.600 0.079 0.000 0.932 233 K CA -0.880 55.454 56.287 0.078 0.000 0.795 233 K CB 2.330 34.894 32.500 0.106 0.000 1.159 233 K HN 0.211 nan 8.250 nan 0.000 0.424 234 V N 4.345 124.266 119.914 0.012 0.000 2.733 234 V HA 0.467 4.605 4.120 0.030 0.000 0.306 234 V C -0.664 175.317 176.094 -0.188 0.000 1.084 234 V CA -0.864 61.372 62.300 -0.107 0.000 0.905 234 V CB 1.880 33.597 31.823 -0.177 0.000 1.010 234 V HN 0.879 nan 8.190 nan 0.000 0.424 235 M N 4.671 124.090 119.600 -0.302 0.000 2.690 235 M HA 0.987 5.486 4.480 0.030 0.000 0.302 235 M C -2.020 174.085 176.300 -0.324 0.000 1.234 235 M CA -0.631 54.481 55.300 -0.313 0.000 0.853 235 M CB 2.572 35.026 32.600 -0.242 0.000 1.748 235 M HN 0.278 nan 8.290 nan 0.000 0.469 236 V N 1.517 121.264 119.914 -0.278 0.000 2.760 236 V HA 0.917 5.055 4.120 0.030 0.000 0.309 236 V C -0.933 175.018 176.094 -0.238 0.000 1.077 236 V CA -0.507 61.647 62.300 -0.242 0.000 0.910 236 V CB 1.962 33.624 31.823 -0.269 0.000 1.008 236 V HN 1.062 nan 8.190 nan 0.000 0.424 237 A N 3.437 126.138 122.820 -0.198 0.000 2.355 237 A HA 0.947 5.285 4.320 0.030 0.000 0.317 237 A C -0.293 177.156 177.584 -0.225 0.000 1.094 237 A CA -0.310 51.544 52.037 -0.305 0.000 0.764 237 A CB 1.667 20.485 19.000 -0.303 0.000 1.230 237 A HN 1.423 nan 8.150 nan 0.000 0.448 238 A N 1.846 124.472 122.820 -0.323 0.000 2.256 238 A HA 0.618 4.956 4.320 0.030 0.000 0.317 238 A C -1.185 176.276 177.584 -0.204 0.000 1.318 238 A CA -0.276 51.708 52.037 -0.088 0.000 0.894 238 A CB -0.077 18.933 19.000 0.017 0.000 1.165 238 A HN 0.746 nan 8.150 nan 0.000 0.525 239 Y N 2.485 122.789 120.300 0.006 0.000 2.676 239 Y HA 0.200 4.769 4.550 0.031 0.000 0.338 239 Y C 0.661 176.532 175.900 -0.049 0.000 1.057 239 Y CA -0.011 58.119 58.100 0.051 0.000 1.314 239 Y CB 0.767 39.276 38.460 0.082 0.000 1.164 239 Y HN 0.542 nan 8.280 nan 0.000 0.509 240 K N 4.197 124.647 120.400 0.083 0.000 2.257 240 K HA 0.166 4.504 4.320 0.030 0.000 0.270 240 K C -0.476 176.083 176.600 -0.069 0.000 1.098 240 K CA -0.458 55.809 56.287 -0.034 0.000 0.943 240 K CB 0.517 32.987 32.500 -0.050 0.000 1.316 240 K HN 0.530 nan 8.250 nan 0.000 0.447 241 Q N 3.216 122.915 119.800 -0.168 0.000 2.294 241 Q HA 0.216 4.575 4.340 0.030 0.000 0.257 241 Q C 0.036 175.756 176.000 -0.466 0.000 0.955 241 Q CA -0.443 55.209 55.803 -0.251 0.000 0.936 241 Q CB 1.285 29.846 28.738 -0.294 0.000 1.188 241 Q HN 0.341 nan 8.270 nan 0.000 0.420 242 I N 3.149 123.539 120.570 -0.300 0.000 2.342 242 I HA 0.071 4.259 4.170 0.030 0.000 0.291 242 I C 0.671 176.659 176.117 -0.215 0.000 1.010 242 I CA -0.379 60.729 61.300 -0.320 0.000 1.308 242 I CB 0.136 38.055 38.000 -0.135 0.000 1.400 242 I HN 0.527 nan 8.210 nan 0.000 0.488 243 F N 5.765 125.551 119.950 -0.272 0.000 2.505 243 F HA 0.151 4.697 4.527 0.030 0.000 0.289 243 F C 0.389 176.059 175.800 -0.218 0.000 1.101 243 F CA -0.354 57.485 58.000 -0.269 0.000 1.446 243 F CB -0.553 38.249 39.000 -0.329 0.000 1.123 243 F HN 0.495 nan 8.300 nan 0.000 0.564 244 Y N -2.876 117.452 120.300 0.047 0.000 2.641 244 Y HA 0.531 5.099 4.550 0.031 0.000 0.333 244 Y C -0.629 175.291 175.900 0.033 0.000 1.174 244 Y CA -2.051 56.022 58.100 -0.046 0.000 1.057 244 Y CB 1.032 39.377 38.460 -0.191 0.000 1.322 244 Y HN -0.153 nan 8.280 nan 0.000 0.457 245 T N 0.067 114.776 114.554 0.259 0.000 2.847 245 T HA 0.667 5.036 4.350 0.030 0.000 0.291 245 T C -1.039 173.778 174.700 0.195 0.000 0.998 245 T CA -0.658 61.599 62.100 0.262 0.000 0.967 245 T CB 0.786 69.742 68.868 0.147 0.000 0.954 245 T HN 0.742 nan 8.240 nan 0.000 0.441 246 V N 3.414 123.479 119.914 0.252 0.000 2.732 246 V HA 0.644 4.782 4.120 0.030 0.000 0.297 246 V C 0.748 176.919 176.094 0.129 0.000 1.060 246 V CA -0.458 61.916 62.300 0.122 0.000 1.038 246 V CB 1.393 33.282 31.823 0.111 0.000 1.003 246 V HN 1.054 nan 8.190 nan 0.000 0.481 247 S N 1.582 117.321 115.700 0.066 0.000 2.599 247 S HA 0.883 5.371 4.470 0.030 0.000 0.287 247 S C -0.742 173.882 174.600 0.040 0.000 1.105 247 S CA -0.100 58.134 58.200 0.057 0.000 0.899 247 S CB 1.823 65.046 63.200 0.038 0.000 1.100 247 S HN 1.212 nan 8.310 nan 0.000 0.482 248 A N 2.058 124.899 122.820 0.036 0.000 2.375 248 A HA 0.566 4.904 4.320 0.030 0.000 0.295 248 A C -0.624 176.968 177.584 0.014 0.000 1.066 248 A CA -0.592 51.461 52.037 0.025 0.000 0.722 248 A CB 0.884 19.905 19.000 0.035 0.000 1.206 248 A HN 0.831 nan 8.150 nan 0.000 0.435 249 E N 2.267 122.470 120.200 0.005 0.000 2.562 249 E HA 0.093 4.461 4.350 0.030 0.000 0.241 249 E C -0.454 176.146 176.600 0.000 0.000 1.136 249 E CA -0.163 56.238 56.400 0.002 0.000 0.952 249 E CB -0.209 29.488 29.700 -0.004 0.000 0.975 249 E HN 0.534 nan 8.360 nan 0.000 0.494 250 L N 7.505 128.732 121.223 0.007 0.000 2.653 250 L HA -0.045 4.314 4.340 0.030 0.000 0.288 250 L C -1.879 174.993 176.870 0.003 0.000 1.243 250 L CA 0.067 54.912 54.840 0.008 0.000 0.906 250 L CB -0.131 41.938 42.059 0.016 0.000 1.154 250 L HN 0.532 nan 8.230 nan 0.000 0.498 251 P HA 0.238 nan 4.420 nan 0.000 0.300 251 P C -0.132 177.173 177.300 0.008 0.000 1.326 251 P CA -0.766 62.329 63.100 -0.007 0.000 0.844 251 P CB 0.828 32.509 31.700 -0.031 0.000 0.992 252 N N 3.243 121.949 118.700 0.010 0.000 2.036 252 N HA -0.210 4.548 4.740 0.030 0.000 0.199 252 N C 0.035 175.561 175.510 0.025 0.000 1.036 252 N CA 1.131 54.192 53.050 0.018 0.000 0.870 252 N CB -0.491 38.005 38.487 0.014 0.000 1.055 252 N HN 0.373 nan 8.380 nan 0.000 0.436 253 N N 0.143 118.858 118.700 0.025 0.000 2.314 253 N HA 0.268 5.027 4.740 0.030 0.000 0.294 253 N C -2.041 173.498 175.510 0.047 0.000 1.029 253 N CA -2.072 51.001 53.050 0.038 0.000 0.845 253 N CB 2.175 40.683 38.487 0.035 0.000 1.321 253 N HN -0.112 nan 8.380 nan 0.000 0.481 254 P HA -0.207 nan 4.420 nan 0.000 0.216 254 P C 1.274 178.651 177.300 0.127 0.000 1.150 254 P CA 1.336 64.499 63.100 0.106 0.000 0.843 254 P CB 0.195 32.005 31.700 0.183 0.000 0.787 255 S N -0.177 115.626 115.700 0.170 0.000 2.407 255 S HA -0.249 4.240 4.470 0.030 0.000 0.235 255 S C 1.653 176.330 174.600 0.129 0.000 1.036 255 S CA 1.711 60.044 58.200 0.221 0.000 1.013 255 S CB -1.554 61.728 63.200 0.138 0.000 0.820 255 S HN 0.153 nan 8.310 nan 0.000 0.476 256 D N 0.856 121.278 120.400 0.037 0.000 2.403 256 D HA 0.020 4.678 4.640 0.030 0.000 0.227 256 D C 1.519 177.763 176.300 -0.093 0.000 0.995 256 D CA 0.616 54.610 54.000 -0.010 0.000 0.928 256 D CB -0.059 40.734 40.800 -0.012 0.000 0.887 256 D HN 0.472 nan 8.370 nan 0.000 0.529 257 L N -0.904 120.168 121.223 -0.252 0.000 2.463 257 L HA 0.117 4.475 4.340 0.030 0.000 0.219 257 L C 0.169 176.722 176.870 -0.530 0.000 1.088 257 L CA 0.255 54.780 54.840 -0.524 0.000 0.849 257 L CB 0.354 41.858 42.059 -0.926 0.000 1.012 257 L HN -0.151 nan 8.230 nan 0.000 0.468 258 F N -0.719 119.259 119.950 0.047 0.000 2.520 258 F HA 0.265 4.811 4.527 0.030 0.000 0.322 258 F C 0.658 176.481 175.800 0.039 0.000 1.103 258 F CA -1.255 56.773 58.000 0.047 0.000 0.926 258 F CB 1.003 40.035 39.000 0.055 0.000 1.154 258 F HN -0.192 nan 8.300 nan 0.000 0.453 259 D N 1.251 121.786 120.400 0.225 0.000 2.261 259 D HA -0.139 4.520 4.640 0.030 0.000 0.233 259 D C 0.690 177.068 176.300 0.131 0.000 1.348 259 D CA 0.554 54.637 54.000 0.138 0.000 0.886 259 D CB 0.619 41.485 40.800 0.110 0.000 1.227 259 D HN 0.589 nan 8.370 nan 0.000 0.498 260 N N -0.491 118.260 118.700 0.086 0.000 2.415 260 N HA -0.064 4.694 4.740 0.030 0.000 0.176 260 N C 1.332 176.877 175.510 0.057 0.000 1.042 260 N CA 0.183 53.276 53.050 0.072 0.000 0.902 260 N CB 0.061 38.580 38.487 0.052 0.000 0.986 260 N HN 0.180 nan 8.380 nan 0.000 0.447 261 S N 0.654 116.385 115.700 0.053 0.000 2.595 261 S HA 0.027 4.515 4.470 0.030 0.000 0.235 261 S C 0.836 175.453 174.600 0.028 0.000 0.974 261 S CA 0.190 58.412 58.200 0.037 0.000 0.942 261 S CB -0.010 63.211 63.200 0.035 0.000 0.766 261 S HN -0.000 nan 8.310 nan 0.000 0.536 262 V N 3.090 123.026 119.914 0.037 0.000 2.398 262 V HA 0.433 4.571 4.120 0.030 0.000 0.286 262 V C 0.423 176.511 176.094 -0.010 0.000 1.026 262 V CA -0.592 61.704 62.300 -0.006 0.000 0.868 262 V CB 1.500 33.312 31.823 -0.019 0.000 0.982 262 V HN 0.438 nan 8.190 nan 0.000 0.443 263 T N 1.306 115.844 114.554 -0.027 0.000 2.949 263 T HA 0.456 4.825 4.350 0.030 0.000 0.287 263 T C 0.631 175.348 174.700 0.027 0.000 1.034 263 T CA -0.473 61.638 62.100 0.019 0.000 1.018 263 T CB 1.472 70.356 68.868 0.027 0.000 1.135 263 T HN 0.283 nan 8.240 nan 0.000 0.532 264 F N 1.331 121.234 119.950 -0.078 0.000 2.134 264 F HA -0.037 4.508 4.527 0.030 0.000 0.299 264 F C 1.688 177.441 175.800 -0.077 0.000 1.097 264 F CA 1.529 59.480 58.000 -0.081 0.000 1.264 264 F CB -0.691 38.284 39.000 -0.041 0.000 1.001 264 F HN 0.575 nan 8.300 nan 0.000 0.479 265 D N 0.328 120.687 120.400 -0.068 0.000 2.106 265 D HA -0.262 4.396 4.640 0.030 0.000 0.191 265 D C 2.197 178.387 176.300 -0.184 0.000 0.997 265 D CA 1.734 55.642 54.000 -0.154 0.000 0.834 265 D CB -0.705 40.064 40.800 -0.052 0.000 0.956 265 D HN 0.506 nan 8.370 nan 0.000 0.448 266 E N 0.266 120.389 120.200 -0.127 0.000 2.086 266 E HA -0.232 4.136 4.350 0.030 0.000 0.205 266 E C 2.244 178.728 176.600 -0.192 0.000 1.027 266 E CA 1.233 57.553 56.400 -0.134 0.000 0.830 266 E CB -0.221 29.410 29.700 -0.115 0.000 0.751 266 E HN 0.234 nan 8.360 nan 0.000 0.456 267 L N 0.286 121.351 121.223 -0.263 0.000 1.976 267 L HA -0.205 4.153 4.340 0.030 0.000 0.209 267 L C 3.066 179.752 176.870 -0.308 0.000 1.071 267 L CA 1.968 56.632 54.840 -0.294 0.000 0.746 267 L CB -1.378 40.491 42.059 -0.316 0.000 0.890 267 L HN 0.397 nan 8.230 nan 0.000 0.432 268 T N -1.085 113.183 114.554 -0.476 0.000 2.622 268 T HA -0.309 4.059 4.350 0.030 0.000 0.266 268 T C 1.929 176.490 174.700 -0.231 0.000 1.047 268 T CA 1.523 63.380 62.100 -0.405 0.000 1.159 268 T CB -0.560 67.995 68.868 -0.523 0.000 0.863 268 T HN 0.192 nan 8.240 nan 0.000 0.422 269 R N 1.700 122.081 120.500 -0.199 0.000 2.226 269 R HA -0.028 4.330 4.340 0.030 0.000 0.246 269 R C 2.168 178.404 176.300 -0.106 0.000 1.161 269 R CA 1.701 57.725 56.100 -0.126 0.000 0.997 269 R CB -0.544 29.694 30.300 -0.103 0.000 0.870 269 R HN 0.512 nan 8.270 nan 0.000 0.465 270 K N -2.023 118.302 120.400 -0.124 0.000 2.400 270 K HA 0.177 4.515 4.320 0.030 0.000 0.194 270 K C 0.799 177.352 176.600 -0.078 0.000 1.033 270 K CA 0.695 56.926 56.287 -0.093 0.000 1.021 270 K CB 0.644 33.087 32.500 -0.096 0.000 0.808 270 K HN 0.481 nan 8.250 nan 0.000 0.505 271 G N -0.281 108.462 108.800 -0.095 0.000 3.511 271 G HA2 -0.127 3.852 3.960 0.030 0.000 0.218 271 G HA3 -0.127 3.852 3.960 0.030 0.000 0.218 271 G C -0.341 174.507 174.900 -0.086 0.000 1.001 271 G CA -0.540 44.518 45.100 -0.070 0.000 0.877 271 G HN -0.001 nan 8.290 nan 0.000 0.450 272 V N 2.856 122.696 119.914 -0.124 0.000 2.540 272 V HA 0.512 4.651 4.120 0.030 0.000 0.297 272 V C 0.670 176.682 176.094 -0.136 0.000 1.024 272 V CA 1.094 63.318 62.300 -0.127 0.000 1.105 272 V CB 0.621 32.340 31.823 -0.174 0.000 0.938 272 V HN 1.318 nan 8.190 nan 0.000 0.482 273 S N 2.806 118.448 115.700 -0.098 0.000 2.615 273 S HA 0.319 4.807 4.470 0.030 0.000 0.268 273 S C 0.257 174.804 174.600 -0.088 0.000 1.146 273 S CA -0.793 57.363 58.200 -0.075 0.000 0.818 273 S CB 1.123 64.283 63.200 -0.067 0.000 1.111 273 S HN 0.399 nan 8.310 nan 0.000 0.465 274 N N 1.774 120.447 118.700 -0.044 0.000 2.258 274 N HA -0.095 4.663 4.740 0.030 0.000 0.187 274 N C 1.718 177.178 175.510 -0.083 0.000 1.012 274 N CA 1.759 54.782 53.050 -0.044 0.000 0.870 274 N CB -0.403 38.103 38.487 0.031 0.000 0.977 274 N HN 0.792 nan 8.380 nan 0.000 0.434 275 S N -1.078 114.583 115.700 -0.066 0.000 2.603 275 S HA 0.394 4.883 4.470 0.030 0.000 0.220 275 S C 0.421 174.968 174.600 -0.087 0.000 0.967 275 S CA 0.145 58.312 58.200 -0.055 0.000 0.920 275 S CB 0.151 63.334 63.200 -0.028 0.000 0.773 275 S HN 0.245 nan 8.310 nan 0.000 0.529 276 A N 1.494 124.230 122.820 -0.140 0.000 2.664 276 A HA 0.608 4.946 4.320 0.030 0.000 0.300 276 A C -3.268 174.216 177.584 -0.167 0.000 1.210 276 A CA -1.016 50.945 52.037 -0.128 0.000 0.863 276 A CB 0.702 19.675 19.000 -0.044 0.000 1.464 276 A HN 0.373 nan 8.150 nan 0.000 0.438 277 P HA 0.682 nan 4.420 nan 0.000 0.284 277 P C -3.058 174.219 177.300 -0.039 0.000 1.292 277 P CA -1.823 61.103 63.100 -0.291 0.000 0.800 277 P CB 0.369 31.579 31.700 -0.817 0.000 1.188 278 P HA 0.305 nan 4.420 nan 0.000 0.293 278 P C -1.136 176.334 177.300 0.282 0.000 1.291 278 P CA -0.627 62.581 63.100 0.179 0.000 0.867 278 P CB 1.178 32.995 31.700 0.194 0.000 1.074 279 V N 0.112 120.181 119.914 0.259 0.000 2.914 279 V HA 0.695 4.833 4.120 0.030 0.000 0.314 279 V C -0.453 175.720 176.094 0.131 0.000 1.084 279 V CA -1.250 61.184 62.300 0.224 0.000 0.963 279 V CB 2.054 33.996 31.823 0.198 0.000 1.025 279 V HN 0.546 nan 8.190 nan 0.000 0.432 280 M N 3.524 123.173 119.600 0.081 0.000 2.264 280 M HA 0.584 5.082 4.480 0.030 0.000 0.352 280 M C -0.759 175.543 176.300 0.003 0.000 1.173 280 M CA -0.583 54.729 55.300 0.020 0.000 1.075 280 M CB 1.694 34.297 32.600 0.006 0.000 1.621 280 M HN 0.663 nan 8.290 nan 0.000 0.457 281 V N 5.210 125.075 119.914 -0.082 0.000 2.382 281 V HA -0.013 4.125 4.120 0.030 0.000 0.250 281 V C 1.136 177.207 176.094 -0.037 0.000 1.069 281 V CA 0.752 62.979 62.300 -0.122 0.000 1.130 281 V CB -0.374 31.237 31.823 -0.354 0.000 1.165 281 V HN 1.033 nan 8.190 nan 0.000 0.483 282 S N 3.224 118.941 115.700 0.028 0.000 2.575 282 S HA 0.115 4.603 4.470 0.030 0.000 0.215 282 S C 0.582 175.214 174.600 0.054 0.000 0.966 282 S CA -0.033 58.188 58.200 0.034 0.000 0.911 282 S CB -0.070 63.148 63.200 0.029 0.000 0.780 282 S HN 0.719 nan 8.310 nan 0.000 0.514 283 N N 0.065 118.813 118.700 0.079 0.000 2.635 283 N HA 0.204 4.962 4.740 0.030 0.000 0.260 283 N C -2.189 173.398 175.510 0.128 0.000 1.078 283 N CA -0.272 52.838 53.050 0.100 0.000 1.012 283 N CB 1.779 40.318 38.487 0.086 0.000 1.677 283 N HN -0.014 nan 8.380 nan 0.000 0.514 284 V N 1.698 121.704 119.914 0.153 0.000 2.417 284 V HA 0.790 4.928 4.120 0.030 0.000 0.291 284 V C 0.404 176.586 176.094 0.147 0.000 1.024 284 V CA -0.898 61.453 62.300 0.085 0.000 0.861 284 V CB 1.153 32.934 31.823 -0.069 0.000 0.985 284 V HN 0.811 nan 8.190 nan 0.000 0.436 285 A N 5.222 128.058 122.820 0.027 0.000 2.289 285 A HA 0.753 5.091 4.320 0.030 0.000 0.298 285 A C -0.932 176.607 177.584 -0.075 0.000 1.208 285 A CA -0.228 51.839 52.037 0.049 0.000 0.845 285 A CB 0.101 19.093 19.000 -0.014 0.000 1.125 285 A HN 0.774 nan 8.150 nan 0.000 0.517 286 Y N 1.277 121.442 120.300 -0.225 0.000 2.487 286 Y HA 0.685 5.253 4.550 0.030 0.000 0.337 286 Y C 1.110 176.629 175.900 -0.636 0.000 1.076 286 Y CA 0.212 58.095 58.100 -0.361 0.000 1.115 286 Y CB 2.501 40.739 38.460 -0.370 0.000 1.235 286 Y HN 0.989 nan 8.280 nan 0.000 0.468 287 G N 1.166 109.634 108.800 -0.554 0.000 2.609 287 G HA2 0.455 4.434 3.960 0.030 0.000 0.082 287 G HA3 0.455 4.434 3.960 0.030 0.000 0.082 287 G C -1.571 172.635 174.900 -1.157 0.000 1.075 287 G CA -0.927 43.559 45.100 -1.023 0.000 1.172 287 G HN 0.445 nan 8.290 nan 0.000 0.532 288 R N -0.711 119.186 120.500 -1.006 0.000 2.604 288 R HA 0.577 4.935 4.340 0.030 0.000 0.261 288 R C -1.773 174.314 176.300 -0.355 0.000 1.080 288 R CA -0.519 55.118 56.100 -0.772 0.000 0.917 288 R CB 2.117 32.109 30.300 -0.513 0.000 1.252 288 R HN 0.543 nan 8.270 nan 0.000 0.456 289 T N 1.867 116.347 114.554 -0.123 0.000 2.841 289 T HA 0.537 4.906 4.350 0.030 0.000 0.283 289 T C -0.879 173.726 174.700 -0.159 0.000 1.000 289 T CA -0.503 61.509 62.100 -0.147 0.000 0.977 289 T CB 1.845 70.584 68.868 -0.215 0.000 0.979 289 T HN 0.141 nan 8.240 nan 0.000 0.446 290 V N 3.480 123.315 119.914 -0.131 0.000 2.656 290 V HA 0.506 4.644 4.120 0.030 0.000 0.307 290 V C -1.339 174.726 176.094 -0.048 0.000 1.051 290 V CA -0.970 61.286 62.300 -0.074 0.000 0.893 290 V CB 1.620 33.468 31.823 0.042 0.000 0.999 290 V HN 0.748 nan 8.190 nan 0.000 0.426 291 Y N 2.556 122.883 120.300 0.044 0.000 2.360 291 Y HA 0.713 5.281 4.550 0.030 0.000 0.337 291 Y C 0.060 175.966 175.900 0.010 0.000 1.039 291 Y CA -1.188 56.913 58.100 0.001 0.000 1.109 291 Y CB 2.063 40.508 38.460 -0.024 0.000 1.201 291 Y HN 0.332 nan 8.280 nan 0.000 0.458 292 V N 3.857 123.868 119.914 0.161 0.000 2.531 292 V HA 0.388 4.526 4.120 0.030 0.000 0.301 292 V C -0.564 175.542 176.094 0.020 0.000 1.034 292 V CA -1.451 60.905 62.300 0.093 0.000 0.865 292 V CB 1.909 33.805 31.823 0.121 0.000 0.995 292 V HN 0.613 nan 8.190 nan 0.000 0.424 293 K N 5.050 125.462 120.400 0.020 0.000 2.265 293 K HA 0.680 5.018 4.320 0.030 0.000 0.267 293 K C -1.564 175.022 176.600 -0.022 0.000 0.994 293 K CA -0.579 55.678 56.287 -0.050 0.000 0.860 293 K CB 1.081 33.544 32.500 -0.063 0.000 1.099 293 K HN 0.609 nan 8.250 nan 0.000 0.448 294 L N 5.172 126.286 121.223 -0.182 0.000 2.316 294 L HA 0.348 4.706 4.340 0.030 0.000 0.280 294 L C -0.362 176.264 176.870 -0.406 0.000 1.006 294 L CA -0.416 54.238 54.840 -0.310 0.000 0.836 294 L CB 1.363 42.902 42.059 -0.866 0.000 1.221 294 L HN 0.679 nan 8.230 nan 0.000 0.418 295 E N 3.057 123.166 120.200 -0.152 0.000 2.293 295 E HA 0.566 4.934 4.350 0.030 0.000 0.270 295 E C -1.624 175.031 176.600 0.091 0.000 0.879 295 E CA -0.492 55.890 56.400 -0.029 0.000 0.756 295 E CB 2.750 32.410 29.700 -0.068 0.000 1.208 295 E HN 0.337 nan 8.360 nan 0.000 0.428 296 T N 0.675 115.330 114.554 0.168 0.000 2.903 296 T HA 0.291 4.659 4.350 0.030 0.000 0.299 296 T C 0.878 175.616 174.700 0.063 0.000 1.093 296 T CA 0.234 62.407 62.100 0.123 0.000 1.002 296 T CB 1.478 70.449 68.868 0.172 0.000 1.127 296 T HN 0.591 nan 8.240 nan 0.000 0.488 297 T N 0.518 115.092 114.554 0.032 0.000 2.985 297 T HA 0.109 4.477 4.350 0.030 0.000 0.266 297 T C 1.351 176.060 174.700 0.015 0.000 1.076 297 T CA 0.971 63.082 62.100 0.019 0.000 1.135 297 T CB -0.290 68.585 68.868 0.012 0.000 0.890 297 T HN 0.594 nan 8.240 nan 0.000 0.480 298 S N 0.994 116.699 115.700 0.009 0.000 2.560 298 S HA 0.141 4.629 4.470 0.030 0.000 0.276 298 S C 0.280 174.878 174.600 -0.003 0.000 1.350 298 S CA -0.211 57.985 58.200 -0.007 0.000 1.024 298 S CB 0.405 63.584 63.200 -0.035 0.000 0.864 298 S HN 0.459 nan 8.310 nan 0.000 0.536 299 K N 1.647 122.040 120.400 -0.012 0.000 2.592 299 K HA 0.228 4.566 4.320 0.030 0.000 0.203 299 K C -0.093 176.489 176.600 -0.031 0.000 1.070 299 K CA -0.066 56.213 56.287 -0.014 0.000 1.062 299 K CB 0.811 33.303 32.500 -0.014 0.000 0.814 299 K HN 0.556 nan 8.250 nan 0.000 0.502 300 S N 1.278 116.951 115.700 -0.044 0.000 2.516 300 S HA 0.012 4.501 4.470 0.030 0.000 0.282 300 S C 1.042 175.607 174.600 -0.059 0.000 1.286 300 S CA -0.383 57.781 58.200 -0.061 0.000 1.066 300 S CB 0.671 63.831 63.200 -0.067 0.000 0.884 300 S HN 0.391 nan 8.310 nan 0.000 0.491 301 K N 2.796 123.160 120.400 -0.060 0.000 2.318 301 K HA -0.208 4.130 4.320 0.030 0.000 0.204 301 K C 0.424 176.999 176.600 -0.040 0.000 1.044 301 K CA 1.989 58.251 56.287 -0.042 0.000 0.932 301 K CB -0.386 32.090 32.500 -0.040 0.000 0.734 301 K HN 0.536 nan 8.250 nan 0.000 0.473 302 D N 0.496 120.859 120.400 -0.061 0.000 2.349 302 D HA 0.013 4.671 4.640 0.030 0.000 0.215 302 D C 1.694 177.849 176.300 -0.241 0.000 1.016 302 D CA 0.160 54.098 54.000 -0.104 0.000 0.870 302 D CB 0.175 40.963 40.800 -0.021 0.000 0.917 302 D HN -0.012 nan 8.370 nan 0.000 0.524 303 V N 1.089 120.894 119.914 -0.183 0.000 2.380 303 V HA -0.326 3.812 4.120 0.030 0.000 0.251 303 V C 2.470 178.459 176.094 -0.175 0.000 1.063 303 V CA 1.865 64.016 62.300 -0.248 0.000 1.055 303 V CB -0.342 31.436 31.823 -0.074 0.000 0.657 303 V HN 0.211 nan 8.190 nan 0.000 0.455 304 Q N 0.800 120.584 119.800 -0.028 0.000 1.803 304 Q HA -0.237 4.121 4.340 0.030 0.000 0.284 304 Q C 2.181 178.178 176.000 -0.005 0.000 1.004 304 Q CA 2.850 58.687 55.803 0.056 0.000 0.889 304 Q CB -0.821 27.946 28.738 0.048 0.000 0.949 304 Q HN 0.478 nan 8.270 nan 0.000 0.418 305 A N 0.319 123.101 122.820 -0.062 0.000 2.032 305 A HA -0.162 4.176 4.320 0.030 0.000 0.221 305 A C 2.299 179.762 177.584 -0.202 0.000 1.165 305 A CA 2.137 54.136 52.037 -0.064 0.000 0.645 305 A CB -1.400 17.592 19.000 -0.014 0.000 0.807 305 A HN 0.697 nan 8.150 nan 0.000 0.453 306 A N -1.730 120.767 122.820 -0.538 0.000 2.019 306 A HA 0.073 4.411 4.320 0.030 0.000 0.219 306 A C 1.822 179.287 177.584 -0.199 0.000 1.164 306 A CA 1.520 53.071 52.037 -0.810 0.000 0.644 306 A CB -0.509 17.805 19.000 -1.144 0.000 0.805 306 A HN 0.464 nan 8.150 nan 0.000 0.449 307 F N -0.237 119.673 119.950 -0.067 0.000 2.222 307 F HA 0.114 4.660 4.527 0.031 0.000 0.285 307 F C 2.087 177.839 175.800 -0.080 0.000 1.068 307 F CA 0.870 58.830 58.000 -0.066 0.000 1.265 307 F CB -0.510 38.476 39.000 -0.023 0.000 1.087 307 F HN 0.003 nan 8.300 nan 0.000 0.511 308 K N 0.296 120.803 120.400 0.179 0.000 2.318 308 K HA -0.240 4.098 4.320 0.030 0.000 0.204 308 K C 1.884 178.523 176.600 0.066 0.000 1.044 308 K CA 1.369 57.719 56.287 0.106 0.000 0.932 308 K CB -0.579 31.971 32.500 0.084 0.000 0.734 308 K HN 0.312 nan 8.250 nan 0.000 0.473 309 A N 0.901 123.752 122.820 0.051 0.000 1.942 309 A HA 0.061 4.399 4.320 0.030 0.000 0.209 309 A C 2.047 179.615 177.584 -0.026 0.000 1.214 309 A CA -0.019 52.046 52.037 0.047 0.000 0.686 309 A CB -0.323 18.749 19.000 0.121 0.000 0.871 309 A HN 0.187 nan 8.150 nan 0.000 0.460 310 L N -0.148 121.001 121.223 -0.123 0.000 2.081 310 L HA -0.189 4.169 4.340 0.030 0.000 0.212 310 L C 2.356 178.962 176.870 -0.439 0.000 1.080 310 L CA 1.325 55.898 54.840 -0.445 0.000 0.754 310 L CB -0.242 41.288 42.059 -0.881 0.000 0.893 310 L HN 0.433 nan 8.230 nan 0.000 0.433 311 L N -0.386 120.717 121.223 -0.199 0.000 1.973 311 L HA -0.267 4.091 4.340 0.030 0.000 0.208 311 L C 2.623 179.533 176.870 0.065 0.000 1.073 311 L CA 1.530 56.379 54.840 0.015 0.000 0.746 311 L CB -0.477 41.657 42.059 0.126 0.000 0.891 311 L HN 0.173 nan 8.230 nan 0.000 0.433 312 K N 0.168 120.578 120.400 0.016 0.000 2.030 312 K HA -0.233 4.105 4.320 0.030 0.000 0.222 312 K C 0.533 177.138 176.600 0.008 0.000 1.056 312 K CA 2.172 58.456 56.287 -0.005 0.000 0.957 312 K CB -0.268 32.225 32.500 -0.011 0.000 0.727 312 K HN 0.542 nan 8.250 nan 0.000 0.452 313 N N -1.926 116.772 118.700 -0.002 0.000 3.506 313 N HA 0.029 4.788 4.740 0.030 0.000 0.331 313 N C -0.987 174.516 175.510 -0.012 0.000 1.631 313 N CA -0.689 52.362 53.050 0.003 0.000 0.786 313 N CB 0.162 38.651 38.487 0.004 0.000 2.023 313 N HN 0.087 nan 8.380 nan 0.000 0.621 314 N N -2.264 116.437 118.700 0.003 0.000 2.291 314 N HA 0.273 5.031 4.740 0.030 0.000 0.244 314 N C -0.408 175.112 175.510 0.018 0.000 1.216 314 N CA -0.508 52.543 53.050 0.002 0.000 0.879 314 N CB 0.864 39.363 38.487 0.020 0.000 1.167 314 N HN 0.299 nan 8.380 nan 0.000 0.515 315 S N -0.454 115.258 115.700 0.020 0.000 2.436 315 S HA -0.045 4.443 4.470 0.030 0.000 0.228 315 S C 1.598 176.224 174.600 0.044 0.000 1.014 315 S CA 0.214 58.430 58.200 0.027 0.000 0.950 315 S CB 0.086 63.299 63.200 0.022 0.000 0.784 315 S HN 0.306 nan 8.310 nan 0.000 0.504 316 V N 1.526 121.480 119.914 0.067 0.000 3.052 316 V HA 0.009 4.147 4.120 0.030 0.000 0.254 316 V C 2.087 178.285 176.094 0.173 0.000 1.100 316 V CA 1.000 63.377 62.300 0.128 0.000 1.112 316 V CB -0.244 31.708 31.823 0.215 0.000 0.738 316 V HN 0.390 nan 8.190 nan 0.000 0.469 317 E N 0.565 120.831 120.200 0.112 0.000 2.013 317 E HA -0.168 4.200 4.350 0.030 0.000 0.202 317 E C 0.993 177.672 176.600 0.132 0.000 1.018 317 E CA 1.795 58.263 56.400 0.114 0.000 0.834 317 E CB -0.243 29.475 29.700 0.030 0.000 0.770 317 E HN 0.688 nan 8.360 nan 0.000 0.459 318 T N -1.764 112.838 114.554 0.081 0.000 2.753 318 T HA 0.388 4.756 4.350 0.030 0.000 0.297 318 T C 0.193 174.920 174.700 0.045 0.000 0.981 318 T CA 0.039 62.178 62.100 0.064 0.000 0.956 318 T CB 1.584 70.481 68.868 0.048 0.000 0.936 318 T HN 0.132 nan 8.240 nan 0.000 0.463 319 S N 2.316 118.038 115.700 0.037 0.000 1.491 319 S HA 0.249 4.737 4.470 0.030 0.000 0.162 319 S C 1.679 176.270 174.600 -0.014 0.000 0.631 319 S CA 0.841 59.047 58.200 0.010 0.000 1.580 319 S CB -0.894 62.316 63.200 0.017 0.000 0.891 319 S HN 2.200 nan 8.310 nan 0.000 0.324 320 G N 1.620 110.420 108.800 0.001 0.000 2.199 320 G HA2 -0.305 3.673 3.960 0.030 0.000 0.254 320 G HA3 -0.305 3.673 3.960 0.030 0.000 0.254 320 G C -0.109 174.729 174.900 -0.103 0.000 0.982 320 G CA 0.642 45.723 45.100 -0.032 0.000 0.632 320 G HN 0.884 nan 8.290 nan 0.000 0.529 321 Q N -0.549 119.159 119.800 -0.153 0.000 2.392 321 Q HA 0.395 4.753 4.340 0.030 0.000 0.262 321 Q C 0.537 176.318 176.000 -0.366 0.000 1.003 321 Q CA -0.230 55.356 55.803 -0.362 0.000 0.888 321 Q CB 0.084 28.497 28.738 -0.543 0.000 1.260 321 Q HN 0.773 nan 8.270 nan 0.000 0.435 322 Y N -0.452 119.685 120.300 -0.273 0.000 3.234 322 Y HA -0.334 4.232 4.550 0.027 0.000 0.207 322 Y C 1.191 176.718 175.900 -0.622 0.000 1.316 322 Y CA 0.549 58.365 58.100 -0.473 0.000 1.309 322 Y CB -2.144 35.904 38.460 -0.688 0.000 1.408 322 Y HN 0.815 nan 8.280 nan 0.000 0.544 323 K N -0.241 120.014 120.400 -0.241 0.000 2.116 323 K HA -0.037 4.301 4.320 0.030 0.000 0.203 323 K C 1.539 178.055 176.600 -0.140 0.000 1.052 323 K CA 1.527 57.706 56.287 -0.180 0.000 0.952 323 K CB -1.116 31.337 32.500 -0.078 0.000 0.729 323 K HN 0.660 nan 8.250 nan 0.000 0.446 324 D N 0.833 121.159 120.400 -0.123 0.000 2.219 324 D HA 0.018 4.676 4.640 0.030 0.000 0.205 324 D C 1.979 178.228 176.300 -0.086 0.000 0.970 324 D CA 1.300 55.255 54.000 -0.076 0.000 0.851 324 D CB -0.399 40.366 40.800 -0.058 0.000 0.943 324 D HN 0.533 nan 8.370 nan 0.000 0.488 325 I N -0.351 120.110 120.570 -0.181 0.000 2.110 325 I HA -0.070 4.118 4.170 0.030 0.000 0.236 325 I C 1.884 177.999 176.117 -0.004 0.000 1.068 325 I CA 0.927 62.120 61.300 -0.178 0.000 1.333 325 I CB -0.429 37.359 38.000 -0.353 0.000 1.054 325 I HN 0.113 nan 8.210 nan 0.000 0.402 326 F N 1.326 121.280 119.950 0.008 0.000 2.664 326 F HA -0.085 4.461 4.527 0.031 0.000 0.297 326 F C 2.251 178.112 175.800 0.102 0.000 1.164 326 F CA 0.415 58.483 58.000 0.114 0.000 1.472 326 F CB -1.241 37.869 39.000 0.183 0.000 1.108 326 F HN 0.143 nan 8.300 nan 0.000 0.596 327 E N 0.303 120.604 120.200 0.169 0.000 2.042 327 E HA -0.061 4.308 4.350 0.030 0.000 0.189 327 E C 1.649 178.288 176.600 0.065 0.000 0.974 327 E CA 0.784 57.248 56.400 0.105 0.000 0.806 327 E CB -0.135 29.596 29.700 0.052 0.000 0.769 327 E HN 0.247 nan 8.360 nan 0.000 0.451 328 E N 0.777 121.004 120.200 0.045 0.000 2.403 328 E HA 0.123 4.491 4.350 0.030 0.000 0.187 328 E C -0.255 176.355 176.600 0.017 0.000 1.073 328 E CA -0.002 56.411 56.400 0.022 0.000 0.888 328 E CB 0.163 29.871 29.700 0.014 0.000 1.035 328 E HN -0.107 nan 8.360 nan 0.000 0.471 329 S N 0.193 115.903 115.700 0.017 0.000 2.475 329 S HA 0.479 4.967 4.470 0.030 0.000 0.298 329 S C -0.005 174.336 174.600 -0.432 0.000 1.119 329 S CA -0.584 57.569 58.200 -0.077 0.000 1.085 329 S CB 2.111 65.405 63.200 0.156 0.000 1.028 329 S HN 0.163 nan 8.310 nan 0.000 0.489 330 T N 2.144 116.369 114.554 -0.549 0.000 2.906 330 T HA 0.796 5.164 4.350 0.030 0.000 0.295 330 T C -1.569 172.695 174.700 -0.726 0.000 1.061 330 T CA -0.618 61.086 62.100 -0.659 0.000 1.000 330 T CB 0.395 69.122 68.868 -0.236 0.000 1.103 330 T HN 0.320 nan 8.240 nan 0.000 0.486 331 F N 1.060 121.063 119.950 0.088 0.000 2.563 331 F HA 0.715 5.260 4.527 0.029 0.000 0.316 331 F C 0.296 176.099 175.800 0.006 0.000 1.076 331 F CA -0.830 57.208 58.000 0.063 0.000 0.921 331 F CB 2.590 41.673 39.000 0.138 0.000 1.209 331 F HN 0.556 nan 8.300 nan 0.000 0.462 332 T N 0.689 115.342 114.554 0.166 0.000 2.912 332 T HA 0.829 5.197 4.350 0.030 0.000 0.299 332 T C -1.140 173.595 174.700 0.059 0.000 1.052 332 T CA -0.893 61.254 62.100 0.078 0.000 0.996 332 T CB 1.867 70.757 68.868 0.037 0.000 1.070 332 T HN 0.884 nan 8.240 nan 0.000 0.465 333 A N 2.062 124.905 122.820 0.039 0.000 2.381 333 A HA 0.834 5.172 4.320 0.030 0.000 0.299 333 A C -0.328 177.285 177.584 0.047 0.000 1.049 333 A CA -0.873 51.188 52.037 0.040 0.000 0.715 333 A CB 1.143 20.136 19.000 -0.011 0.000 1.222 333 A HN 1.300 nan 8.150 nan 0.000 0.428 334 V N 0.234 120.198 119.914 0.084 0.000 2.715 334 V HA 0.860 4.998 4.120 0.030 0.000 0.310 334 V C -0.567 175.549 176.094 0.036 0.000 1.054 334 V CA -0.743 61.600 62.300 0.072 0.000 0.928 334 V CB 1.725 33.621 31.823 0.121 0.000 1.007 334 V HN 0.686 nan 8.190 nan 0.000 0.437 335 V N 5.325 125.248 119.914 0.015 0.000 2.239 335 V HA 0.325 4.463 4.120 0.030 0.000 0.267 335 V C 0.390 176.484 176.094 0.000 0.000 1.056 335 V CA -0.565 61.732 62.300 -0.005 0.000 0.830 335 V CB 0.494 32.323 31.823 0.010 0.000 1.090 335 V HN 0.841 nan 8.190 nan 0.000 0.459 336 L N 3.523 124.713 121.223 -0.054 0.000 2.811 336 L HA -0.089 4.269 4.340 0.030 0.000 0.304 336 L C 1.411 178.274 176.870 -0.012 0.000 1.227 336 L CA 1.099 55.903 54.840 -0.060 0.000 0.880 336 L CB -0.252 41.725 42.059 -0.137 0.000 1.169 336 L HN 0.707 nan 8.230 nan 0.000 0.498 337 G N 1.765 110.509 108.800 -0.094 0.000 3.411 337 G HA2 0.538 4.516 3.960 0.030 0.000 0.186 337 G HA3 0.538 4.516 3.960 0.030 0.000 0.186 337 G C 0.679 175.332 174.900 -0.412 0.000 1.766 337 G CA 0.335 45.359 45.100 -0.125 0.000 0.971 337 G HN 0.854 nan 8.290 nan 0.000 0.590 338 G N -2.717 105.937 108.800 -0.243 0.000 4.449 338 G HA2 0.491 4.469 3.960 0.030 0.000 0.195 338 G HA3 0.491 4.469 3.960 0.030 0.000 0.195 338 G C -0.213 174.619 174.900 -0.112 0.000 0.806 338 G CA 1.441 46.388 45.100 -0.255 0.000 0.774 338 G HN 1.145 nan 8.290 nan 0.000 0.508 346 V N 2.686 122.608 119.914 0.014 0.000 2.864 346 V HA 0.635 4.774 4.120 0.030 0.000 0.314 346 V C -0.871 175.236 176.094 0.021 0.000 1.073 346 V CA -0.895 61.412 62.300 0.012 0.000 0.956 346 V CB 1.907 33.730 31.823 -0.000 0.000 1.023 346 V HN 0.513 nan 8.190 nan 0.000 0.435 347 V N 3.403 123.333 119.914 0.027 0.000 2.524 347 V HA 0.810 4.948 4.120 0.030 0.000 0.297 347 V C -0.302 175.823 176.094 0.052 0.000 1.035 347 V CA 0.339 62.663 62.300 0.041 0.000 0.867 347 V CB 2.066 33.906 31.823 0.027 0.000 1.004 347 V HN 1.190 nan 8.190 nan 0.000 0.426 348 T N 2.500 117.110 114.554 0.094 0.000 2.816 348 T HA 0.499 4.867 4.350 0.030 0.000 0.299 348 T C 0.073 174.909 174.700 0.226 0.000 1.230 348 T CA -0.643 61.526 62.100 0.116 0.000 1.007 348 T CB 2.237 71.159 68.868 0.090 0.000 1.289 348 T HN 0.440 nan 8.240 nan 0.000 0.508 349 K N -0.113 120.409 120.400 0.202 0.000 2.358 349 K HA 0.179 4.517 4.320 0.030 0.000 0.197 349 K C -0.190 176.663 176.600 0.422 0.000 1.025 349 K CA -0.027 56.420 56.287 0.267 0.000 1.104 349 K CB 0.272 32.845 32.500 0.123 0.000 0.855 349 K HN 0.604 nan 8.250 nan 0.000 0.531 350 D N 0.180 120.757 120.400 0.296 0.000 2.467 350 D HA -0.008 4.650 4.640 0.030 0.000 0.220 350 D C 0.336 176.720 176.300 0.140 0.000 1.103 350 D CA -0.589 53.539 54.000 0.213 0.000 0.886 350 D CB 0.213 41.085 40.800 0.119 0.000 1.025 350 D HN -0.021 nan 8.370 nan 0.000 0.514 351 F N 3.884 123.772 119.950 -0.103 0.000 2.408 351 F HA -0.090 4.456 4.527 0.032 0.000 0.300 351 F C 1.691 177.355 175.800 -0.227 0.000 1.090 351 F CA 1.057 58.792 58.000 -0.443 0.000 1.427 351 F CB -0.126 38.333 39.000 -0.902 0.000 1.070 351 F HN 0.429 nan 8.300 nan 0.000 0.549 352 N N 0.250 118.956 118.700 0.010 0.000 2.443 352 N HA -0.186 4.572 4.740 0.030 0.000 0.184 352 N C 1.665 177.112 175.510 -0.104 0.000 1.037 352 N CA 1.222 54.261 53.050 -0.019 0.000 0.896 352 N CB -0.107 38.396 38.487 0.027 0.000 0.959 352 N HN 0.437 nan 8.380 nan 0.000 0.442 353 E N -0.537 119.590 120.200 -0.121 0.000 2.107 353 E HA -0.086 4.282 4.350 0.030 0.000 0.191 353 E C 1.494 177.967 176.600 -0.211 0.000 0.982 353 E CA 0.622 56.951 56.400 -0.119 0.000 0.809 353 E CB 0.094 29.757 29.700 -0.062 0.000 0.756 353 E HN 0.348 nan 8.360 nan 0.000 0.459 354 I N 1.354 121.684 120.570 -0.399 0.000 2.226 354 I HA -0.287 3.901 4.170 0.030 0.000 0.245 354 I C 2.133 177.983 176.117 -0.445 0.000 1.100 354 I CA 1.413 62.392 61.300 -0.535 0.000 1.374 354 I CB -0.279 37.090 38.000 -1.051 0.000 1.057 354 I HN 0.031 nan 8.210 nan 0.000 0.413 355 R N -0.139 120.102 120.500 -0.432 0.000 2.081 355 R HA -0.155 4.204 4.340 0.030 0.000 0.235 355 R C 2.029 178.236 176.300 -0.155 0.000 1.131 355 R CA 1.476 57.455 56.100 -0.202 0.000 0.960 355 R CB -0.901 29.362 30.300 -0.061 0.000 0.856 355 R HN 0.350 nan 8.270 nan 0.000 0.436 356 N N 1.228 119.846 118.700 -0.137 0.000 2.104 356 N HA -0.120 4.639 4.740 0.030 0.000 0.190 356 N C 1.861 177.312 175.510 -0.098 0.000 1.024 356 N CA 1.269 54.261 53.050 -0.098 0.000 0.853 356 N CB -0.205 38.235 38.487 -0.077 0.000 1.008 356 N HN 0.227 nan 8.380 nan 0.000 0.424 357 I N 0.513 121.016 120.570 -0.111 0.000 2.252 357 I HA -0.209 3.979 4.170 0.030 0.000 0.245 357 I C 1.893 177.952 176.117 -0.098 0.000 1.102 357 I CA 0.835 62.081 61.300 -0.089 0.000 1.385 357 I CB -0.292 37.660 38.000 -0.080 0.000 1.064 357 I HN 0.077 nan 8.210 nan 0.000 0.414 358 I N 0.924 121.411 120.570 -0.138 0.000 2.264 358 I HA -0.304 3.884 4.170 0.030 0.000 0.248 358 I C 2.612 178.616 176.117 -0.189 0.000 1.111 358 I CA 1.328 62.507 61.300 -0.201 0.000 1.382 358 I CB -0.359 37.427 38.000 -0.356 0.000 1.060 358 I HN 0.194 nan 8.210 nan 0.000 0.418 359 K N 1.487 121.799 120.400 -0.146 0.000 2.007 359 K HA -0.164 4.175 4.320 0.030 0.000 0.206 359 K C 1.497 178.055 176.600 -0.070 0.000 1.047 359 K CA 1.689 57.910 56.287 -0.110 0.000 0.937 359 K CB -0.317 32.131 32.500 -0.087 0.000 0.718 359 K HN 0.083 nan 8.250 nan 0.000 0.438 360 D N 0.472 120.834 120.400 -0.062 0.000 2.362 360 D HA -0.157 4.501 4.640 0.030 0.000 0.215 360 D C 0.686 176.973 176.300 -0.022 0.000 0.978 360 D CA 0.849 54.822 54.000 -0.044 0.000 0.921 360 D CB -0.119 40.654 40.800 -0.045 0.000 0.895 360 D HN 0.303 nan 8.370 nan 0.000 0.494 361 N N -0.621 118.069 118.700 -0.017 0.000 2.187 361 N HA 0.166 4.925 4.740 0.030 0.000 0.212 361 N C 0.355 175.935 175.510 0.116 0.000 1.152 361 N CA 0.005 53.077 53.050 0.036 0.000 0.872 361 N CB 0.977 39.457 38.487 -0.011 0.000 1.025 361 N HN -0.000 nan 8.380 nan 0.000 0.514 362 A N 0.614 123.486 122.820 0.088 0.000 2.532 362 A HA 0.170 4.508 4.320 0.030 0.000 0.273 362 A C 0.286 177.989 177.584 0.199 0.000 1.342 362 A CA 0.082 52.232 52.037 0.189 0.000 0.929 362 A CB 0.019 19.052 19.000 0.054 0.000 1.051 362 A HN 0.133 nan 8.150 nan 0.000 0.521 363 E N 0.292 120.543 120.200 0.085 0.000 2.218 363 E HA 0.425 4.793 4.350 0.030 0.000 0.263 363 E C -0.926 175.267 176.600 -0.679 0.000 0.879 363 E CA -0.784 55.459 56.400 -0.262 0.000 0.762 363 E CB 1.201 30.824 29.700 -0.128 0.000 1.166 363 E HN 0.222 nan 8.360 nan 0.000 0.415 364 L N 3.467 123.922 121.223 -1.280 0.000 2.506 364 L HA 0.250 4.608 4.340 0.030 0.000 0.281 364 L C -0.443 176.235 176.870 -0.320 0.000 1.228 364 L CA 0.976 55.244 54.840 -0.952 0.000 0.850 364 L CB 0.565 42.231 42.059 -0.654 0.000 1.110 364 L HN 0.689 nan 8.230 nan 0.000 0.496 365 S N 2.736 118.354 115.700 -0.137 0.000 2.597 365 S HA 0.257 4.745 4.470 0.030 0.000 0.274 365 S C 0.413 175.031 174.600 0.030 0.000 1.132 365 S CA -0.184 57.987 58.200 -0.048 0.000 0.835 365 S CB -0.102 63.026 63.200 -0.119 0.000 1.092 365 S HN 0.647 nan 8.310 nan 0.000 0.457 366 F N 1.208 121.172 119.950 0.022 0.000 2.234 366 F HA 0.222 4.767 4.527 0.031 0.000 0.299 366 F C 2.335 178.158 175.800 0.039 0.000 1.087 366 F CA 1.275 59.297 58.000 0.036 0.000 1.340 366 F CB -0.894 38.125 39.000 0.031 0.000 1.031 366 F HN 0.767 nan 8.300 nan 0.000 0.500 367 K N 0.490 120.479 120.400 -0.685 0.000 2.155 367 K HA 0.024 4.362 4.320 0.030 0.000 0.203 367 K C 0.435 176.943 176.600 -0.154 0.000 1.052 367 K CA 1.502 57.503 56.287 -0.478 0.000 0.948 367 K CB -1.155 31.013 32.500 -0.553 0.000 0.728 367 K HN 0.524 nan 8.250 nan 0.000 0.448 368 N N 0.563 119.206 118.700 -0.094 0.000 2.918 368 N HA 0.230 4.988 4.740 0.030 0.000 0.270 368 N C -3.061 172.490 175.510 0.068 0.000 1.536 368 N CA -1.976 51.075 53.050 0.001 0.000 0.877 368 N CB 1.569 40.053 38.487 -0.005 0.000 1.190 368 N HN 0.266 nan 8.380 nan 0.000 0.492 369 P HA 0.138 nan 4.420 nan 0.000 0.271 369 P C 0.070 177.444 177.300 0.124 0.000 1.216 369 P CA -0.246 62.940 63.100 0.144 0.000 0.776 369 P CB 0.932 32.733 31.700 0.168 0.000 0.881 370 A N 3.392 126.294 122.820 0.138 0.000 2.297 370 A HA 0.440 4.778 4.320 0.030 0.000 0.279 370 A C -0.290 177.271 177.584 -0.038 0.000 1.219 370 A CA 0.732 52.741 52.037 -0.047 0.000 0.827 370 A CB -0.635 18.368 19.000 0.004 0.000 1.129 370 A HN 0.712 nan 8.150 nan 0.000 0.511 371 Y N -6.620 113.731 120.300 0.084 0.000 2.661 371 Y HA 0.539 5.107 4.550 0.030 0.000 0.339 371 Y C -3.449 172.422 175.900 -0.048 0.000 1.186 371 Y CA -2.966 55.194 58.100 0.100 0.000 1.137 371 Y CB -0.315 38.170 38.460 0.040 0.000 1.354 371 Y HN 0.440 nan 8.280 nan 0.000 0.469 372 P HA 0.198 nan 4.420 nan 0.000 0.268 372 P C 0.047 177.327 177.300 -0.034 0.000 1.208 372 P CA 0.128 63.032 63.100 -0.327 0.000 0.777 372 P CB 0.975 32.475 31.700 -0.334 0.000 0.875 373 I N -1.103 119.404 120.570 -0.105 0.000 4.420 373 I HA 0.064 4.253 4.170 0.030 0.000 0.292 373 I C 0.700 176.794 176.117 -0.039 0.000 1.153 373 I CA 0.826 62.110 61.300 -0.027 0.000 1.315 373 I CB 0.123 38.080 38.000 -0.072 0.000 1.616 373 I HN 0.453 nan 8.210 nan 0.000 0.450 374 S N 0.434 116.103 115.700 -0.051 0.000 2.651 374 S HA 0.725 5.214 4.470 0.030 0.000 0.279 374 S C -1.038 173.588 174.600 0.042 0.000 1.148 374 S CA -0.344 57.831 58.200 -0.040 0.000 0.837 374 S CB 2.475 65.633 63.200 -0.070 0.000 1.138 374 S HN 0.224 nan 8.310 nan 0.000 0.478 375 Y N -1.340 118.918 120.300 -0.070 0.000 2.744 375 Y HA 0.845 5.413 4.550 0.031 0.000 0.330 375 Y C -1.162 174.719 175.900 -0.030 0.000 1.263 375 Y CA -0.972 57.092 58.100 -0.059 0.000 1.065 375 Y CB 1.129 39.538 38.460 -0.084 0.000 1.306 375 Y HN 0.656 nan 8.280 nan 0.000 0.459 376 T N 1.687 116.421 114.554 0.300 0.000 2.928 376 T HA 0.596 4.964 4.350 0.030 0.000 0.296 376 T C -1.324 173.489 174.700 0.190 0.000 1.000 376 T CA -0.753 61.427 62.100 0.132 0.000 0.989 376 T CB 1.267 70.176 68.868 0.067 0.000 1.005 376 T HN 0.669 nan 8.240 nan 0.000 0.442 377 S N 2.253 118.012 115.700 0.098 0.000 2.473 377 S HA 0.672 5.160 4.470 0.030 0.000 0.307 377 S C -0.269 174.265 174.600 -0.109 0.000 1.094 377 S CA -0.798 57.453 58.200 0.085 0.000 1.070 377 S CB 1.452 64.794 63.200 0.237 0.000 1.019 377 S HN 0.697 nan 8.310 nan 0.000 0.480 378 T N 3.019 117.531 114.554 -0.070 0.000 2.770 378 T HA 0.446 4.814 4.350 0.030 0.000 0.283 378 T C -0.135 174.548 174.700 -0.029 0.000 0.988 378 T CA -0.451 61.589 62.100 -0.100 0.000 0.957 378 T CB 0.081 68.947 68.868 -0.004 0.000 0.930 378 T HN 0.419 nan 8.240 nan 0.000 0.443 379 F N 2.186 122.203 119.950 0.113 0.000 2.607 379 F HA 0.042 4.587 4.527 0.030 0.000 0.374 379 F C 1.765 177.641 175.800 0.127 0.000 1.104 379 F CA -0.629 57.458 58.000 0.144 0.000 1.296 379 F CB 0.378 39.502 39.000 0.207 0.000 1.085 379 F HN 0.502 nan 8.300 nan 0.000 0.584 380 L N 2.774 124.193 121.223 0.327 0.000 2.217 380 L HA -0.143 4.216 4.340 0.030 0.000 0.211 380 L C 2.452 179.447 176.870 0.209 0.000 1.107 380 L CA 0.899 55.871 54.840 0.220 0.000 0.783 380 L CB -0.480 41.706 42.059 0.211 0.000 0.919 380 L HN 0.683 nan 8.230 nan 0.000 0.442 381 K N 0.988 121.540 120.400 0.254 0.000 2.001 381 K HA -0.242 4.096 4.320 0.030 0.000 0.214 381 K C 1.086 177.770 176.600 0.139 0.000 1.050 381 K CA 2.301 58.703 56.287 0.191 0.000 0.934 381 K CB 0.056 32.681 32.500 0.208 0.000 0.718 381 K HN 0.451 nan 8.250 nan 0.000 0.443 382 D N -2.129 118.364 120.400 0.155 0.000 2.539 382 D HA 0.025 4.683 4.640 0.030 0.000 0.232 382 D C -0.408 175.959 176.300 0.112 0.000 1.256 382 D CA -0.254 53.809 54.000 0.106 0.000 0.810 382 D CB -0.083 40.764 40.800 0.077 0.000 1.090 382 D HN 0.211 nan 8.370 nan 0.000 0.519 383 N N 0.168 118.954 118.700 0.144 0.000 2.741 383 N HA -0.148 4.610 4.740 0.030 0.000 0.251 383 N C 0.192 175.760 175.510 0.097 0.000 1.112 383 N CA 0.925 54.041 53.050 0.110 0.000 0.750 383 N CB -1.634 36.895 38.487 0.070 0.000 1.119 383 N HN 0.596 nan 8.380 nan 0.000 0.561 384 A N 0.107 123.020 122.820 0.155 0.000 2.466 384 A HA 0.377 4.715 4.320 0.030 0.000 0.238 384 A C 0.808 178.395 177.584 0.005 0.000 1.074 384 A CA 0.563 52.679 52.037 0.132 0.000 0.774 384 A CB 0.331 19.485 19.000 0.258 0.000 1.015 384 A HN 0.180 nan 8.150 nan 0.000 0.498 385 T N 1.620 116.148 114.554 -0.042 0.000 2.869 385 T HA 0.480 4.848 4.350 0.030 0.000 0.295 385 T C 0.507 175.036 174.700 -0.285 0.000 0.987 385 T CA 0.521 62.533 62.100 -0.146 0.000 1.109 385 T CB 0.939 69.757 68.868 -0.083 0.000 0.932 385 T HN 1.005 nan 8.240 nan 0.000 0.518 386 A N 2.576 125.105 122.820 -0.484 0.000 2.404 386 A HA 0.633 4.971 4.320 0.030 0.000 0.273 386 A C 0.369 177.754 177.584 -0.332 0.000 1.144 386 A CA -0.671 51.000 52.037 -0.610 0.000 0.806 386 A CB -0.072 18.472 19.000 -0.760 0.000 1.080 386 A HN 0.987 nan 8.150 nan 0.000 0.509 387 A N 2.717 125.372 122.820 -0.276 0.000 2.287 387 A HA 0.558 4.897 4.320 0.030 0.000 0.317 387 A C -0.314 176.947 177.584 -0.538 0.000 1.220 387 A CA -0.412 51.415 52.037 -0.349 0.000 0.835 387 A CB 1.007 19.826 19.000 -0.301 0.000 1.180 387 A HN 1.069 nan 8.150 nan 0.000 0.500 388 V N 6.303 125.962 119.914 -0.424 0.000 2.153 388 V HA 0.084 4.222 4.120 0.030 0.000 0.250 388 V C 0.017 175.933 176.094 -0.297 0.000 1.334 388 V CA -0.435 61.652 62.300 -0.355 0.000 1.249 388 V CB -1.046 30.646 31.823 -0.219 0.000 1.371 388 V HN 0.826 nan 8.190 nan 0.000 0.498 389 H N 3.529 122.576 119.070 -0.039 0.000 3.187 389 H HA 0.029 4.603 4.556 0.030 0.000 0.286 389 H C 0.334 175.649 175.328 -0.021 0.000 0.944 389 H CA 0.501 56.535 56.048 -0.023 0.000 1.429 389 H CB 0.299 30.055 29.762 -0.010 0.000 1.483 389 H HN 0.510 nan 8.280 nan 0.000 0.555 390 N N 2.510 121.255 118.700 0.075 0.000 2.471 390 N HA 0.141 4.899 4.740 0.030 0.000 0.288 390 N C -0.311 175.220 175.510 0.036 0.000 1.220 390 N CA -0.492 52.576 53.050 0.030 0.000 0.893 390 N CB 1.492 39.975 38.487 -0.007 0.000 1.256 390 N HN 0.594 nan 8.380 nan 0.000 0.534 391 N N 0.638 119.350 118.700 0.019 0.000 2.657 391 N HA 0.037 4.795 4.740 0.030 0.000 0.234 391 N C -1.378 174.147 175.510 0.024 0.000 1.433 391 N CA -0.130 52.935 53.050 0.025 0.000 1.078 391 N CB 0.505 39.012 38.487 0.032 0.000 1.508 391 N HN 0.427 nan 8.380 nan 0.000 0.547 392 T N 0.559 115.117 114.554 0.006 0.000 2.918 392 T HA 0.179 4.547 4.350 0.030 0.000 0.302 392 T C -0.088 174.660 174.700 0.079 0.000 1.045 392 T CA 0.443 62.549 62.100 0.010 0.000 1.114 392 T CB 1.190 70.024 68.868 -0.058 0.000 0.965 392 T HN 0.054 nan 8.240 nan 0.000 0.540 393 D N 0.831 121.307 120.400 0.126 0.000 2.340 393 D HA 0.629 5.288 4.640 0.030 0.000 0.240 393 D C -0.599 175.908 176.300 0.346 0.000 1.001 393 D CA -0.235 53.902 54.000 0.228 0.000 0.888 393 D CB 1.497 42.371 40.800 0.123 0.000 1.310 393 D HN 0.702 nan 8.370 nan 0.000 0.474 394 Y N -1.935 118.361 120.300 -0.006 0.000 2.741 394 Y HA 0.509 5.078 4.550 0.031 0.000 0.339 394 Y C -1.667 174.163 175.900 -0.117 0.000 1.226 394 Y CA -1.238 56.854 58.100 -0.014 0.000 1.072 394 Y CB 0.731 39.233 38.460 0.069 0.000 1.331 394 Y HN 0.173 nan 8.280 nan 0.000 0.453 395 I N 2.593 122.962 120.570 -0.335 0.000 2.310 395 I HA 0.160 4.348 4.170 0.030 0.000 0.287 395 I C -0.338 175.394 176.117 -0.643 0.000 1.073 395 I CA -0.122 60.828 61.300 -0.583 0.000 1.216 395 I CB 1.004 38.770 38.000 -0.389 0.000 1.415 395 I HN 0.583 nan 8.210 nan 0.000 0.480 396 E N 5.873 125.522 120.200 -0.917 0.000 2.070 396 E HA 0.070 4.439 4.350 0.030 0.000 0.282 396 E C -0.091 176.076 176.600 -0.722 0.000 1.104 396 E CA -0.381 55.378 56.400 -1.068 0.000 0.876 396 E CB 0.611 29.779 29.700 -0.887 0.000 1.055 396 E HN 0.533 nan 8.360 nan 0.000 0.401 397 T N 2.220 116.401 114.554 -0.622 0.000 2.727 397 T HA 0.212 4.580 4.350 0.030 0.000 0.298 397 T C 0.429 174.968 174.700 -0.270 0.000 0.942 397 T CA -0.584 61.311 62.100 -0.341 0.000 0.997 397 T CB 1.047 69.802 68.868 -0.189 0.000 0.917 397 T HN 0.420 nan 8.240 nan 0.000 0.487 398 T N 1.749 116.178 114.554 -0.207 0.000 2.849 398 T HA 0.673 5.042 4.350 0.030 0.000 0.276 398 T C 0.052 174.704 174.700 -0.080 0.000 0.971 398 T CA -0.653 61.377 62.100 -0.116 0.000 0.949 398 T CB 1.447 70.252 68.868 -0.104 0.000 1.093 398 T HN 0.662 nan 8.240 nan 0.000 0.545 399 T N 0.139 114.662 114.554 -0.051 0.000 2.868 399 T HA 0.648 5.016 4.350 0.030 0.000 0.306 399 T C -1.492 173.184 174.700 -0.040 0.000 1.224 399 T CA -0.621 61.451 62.100 -0.046 0.000 1.012 399 T CB 1.923 70.772 68.868 -0.031 0.000 1.221 399 T HN 0.905 nan 8.240 nan 0.000 0.499 400 T N 2.215 116.749 114.554 -0.033 0.000 3.143 400 T HA 0.388 4.756 4.350 0.030 0.000 0.312 400 T C -0.560 174.087 174.700 -0.089 0.000 0.986 400 T CA -0.762 61.297 62.100 -0.070 0.000 1.024 400 T CB 1.764 70.609 68.868 -0.039 0.000 1.030 400 T HN 0.523 nan 8.240 nan 0.000 0.448 401 E N 1.391 121.504 120.200 -0.144 0.000 2.369 401 E HA 0.526 4.894 4.350 0.030 0.000 0.255 401 E C -1.252 175.216 176.600 -0.220 0.000 1.172 401 E CA -0.443 55.912 56.400 -0.074 0.000 0.932 401 E CB 0.705 30.383 29.700 -0.036 0.000 1.040 401 E HN 0.563 nan 8.360 nan 0.000 0.454 402 Y N -0.547 119.852 120.300 0.165 0.000 2.436 402 Y HA 0.208 4.770 4.550 0.021 0.000 0.327 402 Y C -0.605 175.392 175.900 0.161 0.000 1.138 402 Y CA -0.682 57.539 58.100 0.202 0.000 1.042 402 Y CB 1.903 40.588 38.460 0.376 0.000 1.302 402 Y HN 0.506 nan 8.280 nan 0.000 0.439 403 S N -0.006 115.839 115.700 0.241 0.000 2.632 403 S HA 0.765 5.253 4.470 0.030 0.000 0.289 403 S C -0.619 174.028 174.600 0.080 0.000 1.115 403 S CA -1.014 57.272 58.200 0.143 0.000 0.889 403 S CB 1.482 64.731 63.200 0.082 0.000 1.116 403 S HN 0.676 nan 8.310 nan 0.000 0.486 404 S N 0.587 116.311 115.700 0.040 0.000 2.563 404 S HA 0.561 5.049 4.470 0.030 0.000 0.284 404 S C 0.155 174.725 174.600 -0.049 0.000 1.331 404 S CA -0.370 57.818 58.200 -0.020 0.000 1.047 404 S CB 0.049 63.238 63.200 -0.020 0.000 0.859 404 S HN 1.477 nan 8.310 nan 0.000 0.514 405 A N 1.296 124.050 122.820 -0.109 0.000 2.374 405 A HA 0.717 5.055 4.320 0.030 0.000 0.317 405 A C -0.370 177.116 177.584 -0.162 0.000 1.094 405 A CA -1.046 50.914 52.037 -0.127 0.000 0.765 405 A CB 1.301 20.211 19.000 -0.151 0.000 1.268 405 A HN 0.812 nan 8.150 nan 0.000 0.438 406 K N 2.673 122.991 120.400 -0.137 0.000 2.357 406 K HA 0.456 4.794 4.320 0.030 0.000 0.251 406 K C -0.321 176.174 176.600 -0.175 0.000 1.069 406 K CA -0.042 56.158 56.287 -0.144 0.000 0.994 406 K CB 0.257 32.696 32.500 -0.102 0.000 1.411 406 K HN 0.819 nan 8.250 nan 0.000 0.450 407 M N 1.918 121.380 119.600 -0.231 0.000 2.228 407 M HA 0.222 4.720 4.480 0.030 0.000 0.326 407 M C -0.706 175.437 176.300 -0.261 0.000 1.122 407 M CA 0.428 55.571 55.300 -0.262 0.000 1.161 407 M CB 1.192 33.599 32.600 -0.323 0.000 1.437 407 M HN 0.536 nan 8.290 nan 0.000 0.465 408 T N 4.303 118.690 114.554 -0.279 0.000 3.355 408 T HA 0.409 4.777 4.350 0.030 0.000 0.324 408 T C -0.882 173.625 174.700 -0.321 0.000 0.932 408 T CA -0.622 61.321 62.100 -0.262 0.000 1.032 408 T CB 0.566 69.330 68.868 -0.173 0.000 1.027 408 T HN 0.514 nan 8.240 nan 0.000 0.456 409 L N 2.951 123.906 121.223 -0.447 0.000 2.350 409 L HA 0.703 5.061 4.340 0.030 0.000 0.275 409 L C -0.078 176.603 176.870 -0.315 0.000 1.099 409 L CA -0.471 54.029 54.840 -0.565 0.000 0.808 409 L CB 0.703 42.214 42.059 -0.914 0.000 1.149 409 L HN 0.535 nan 8.230 nan 0.000 0.442 410 D N -0.397 119.937 120.400 -0.110 0.000 2.964 410 D HA 0.294 4.952 4.640 0.030 0.000 0.234 410 D C -1.263 175.252 176.300 0.357 0.000 1.223 410 D CA -0.476 53.575 54.000 0.086 0.000 0.889 410 D CB 1.629 42.626 40.800 0.329 0.000 1.609 410 D HN 0.550 nan 8.370 nan 0.000 0.523 411 H N 2.638 121.758 119.070 0.082 0.000 2.589 411 H HA 0.285 4.860 4.556 0.031 0.000 0.335 411 H C -0.693 174.674 175.328 0.065 0.000 1.019 411 H CA -0.646 55.556 56.048 0.257 0.000 1.213 411 H CB 0.786 30.757 29.762 0.349 0.000 1.472 411 H HN 0.602 nan 8.280 nan 0.000 0.508 412 Y N 2.515 123.065 120.300 0.417 0.000 2.557 412 Y HA 0.240 4.808 4.550 0.030 0.000 0.247 412 Y C 1.398 177.358 175.900 0.100 0.000 1.164 412 Y CA -0.411 57.811 58.100 0.203 0.000 1.218 412 Y CB 1.320 39.886 38.460 0.177 0.000 1.210 412 Y HN 0.676 nan 8.280 nan 0.000 0.529 413 G N 0.774 109.772 108.800 0.331 0.000 2.378 413 G HA2 0.325 4.303 3.960 0.030 0.000 0.255 413 G HA3 0.325 4.303 3.960 0.030 0.000 0.255 413 G C 0.454 175.018 174.900 -0.561 0.000 1.270 413 G CA -0.168 44.637 45.100 -0.493 0.000 0.876 413 G HN 0.377 nan 8.290 nan 0.000 0.521 414 A N 2.805 125.410 122.820 -0.358 0.000 2.849 414 A HA 0.486 4.824 4.320 0.030 0.000 0.246 414 A C -0.277 177.280 177.584 -0.046 0.000 1.820 414 A CA 0.076 52.037 52.037 -0.126 0.000 1.512 414 A CB -1.333 17.685 19.000 0.030 0.000 0.884 414 A HN 1.353 nan 8.150 nan 0.000 0.626 415 Y N -4.909 115.476 120.300 0.142 0.000 2.583 415 Y HA 0.459 5.027 4.550 0.030 0.000 0.330 415 Y C -0.838 175.128 175.900 0.109 0.000 1.185 415 Y CA -1.882 56.257 58.100 0.064 0.000 1.107 415 Y CB -0.045 38.428 38.460 0.021 0.000 1.344 415 Y HN -0.106 nan 8.280 nan 0.000 0.463 416 V N 2.316 122.376 119.914 0.244 0.000 2.924 416 V HA 0.756 4.894 4.120 0.030 0.000 0.305 416 V C 0.517 176.814 176.094 0.339 0.000 1.073 416 V CA 0.698 63.140 62.300 0.236 0.000 1.098 416 V CB 0.779 32.650 31.823 0.080 0.000 1.000 416 V HN 1.247 nan 8.190 nan 0.000 0.484 417 A N 3.843 126.894 122.820 0.386 0.000 2.568 417 A HA 0.849 5.188 4.320 0.030 0.000 0.291 417 A C -1.080 176.569 177.584 0.109 0.000 1.159 417 A CA -0.667 51.514 52.037 0.239 0.000 0.679 417 A CB 2.058 21.046 19.000 -0.020 0.000 1.285 417 A HN 0.654 nan 8.150 nan 0.000 0.428 418 Q N -0.381 119.324 119.800 -0.159 0.000 2.284 418 Q HA 0.600 4.958 4.340 0.030 0.000 0.269 418 Q C -2.224 173.566 176.000 -0.350 0.000 1.026 418 Q CA -0.240 55.437 55.803 -0.210 0.000 0.831 418 Q CB 1.828 30.417 28.738 -0.249 0.000 1.322 418 Q HN 0.593 nan 8.270 nan 0.000 0.419 419 F N 2.074 122.126 119.950 0.170 0.000 2.426 419 F HA 0.393 4.937 4.527 0.029 0.000 0.348 419 F C -0.130 175.818 175.800 0.246 0.000 1.124 419 F CA -0.757 57.371 58.000 0.214 0.000 1.008 419 F CB 1.435 40.607 39.000 0.285 0.000 1.139 419 F HN 0.285 nan 8.300 nan 0.000 0.452 420 D N 3.468 124.049 120.400 0.302 0.000 2.233 420 D HA 0.473 5.131 4.640 0.030 0.000 0.240 420 D C -0.785 175.685 176.300 0.284 0.000 1.074 420 D CA -0.062 54.091 54.000 0.255 0.000 0.838 420 D CB 2.582 43.446 40.800 0.107 0.000 1.124 420 D HN 0.159 nan 8.370 nan 0.000 0.475 421 V N 1.840 121.963 119.914 0.349 0.000 2.623 421 V HA 0.505 4.643 4.120 0.030 0.000 0.304 421 V C -0.607 175.681 176.094 0.324 0.000 1.054 421 V CA -0.480 61.990 62.300 0.284 0.000 0.882 421 V CB 1.998 33.918 31.823 0.161 0.000 1.002 421 V HN 0.752 nan 8.190 nan 0.000 0.424 422 S N 3.837 119.701 115.700 0.272 0.000 2.537 422 S HA 0.897 5.386 4.470 0.030 0.000 0.270 422 S C -1.386 173.330 174.600 0.193 0.000 1.142 422 S CA -0.849 57.446 58.200 0.158 0.000 0.870 422 S CB 2.057 65.363 63.200 0.177 0.000 1.112 422 S HN 1.199 nan 8.310 nan 0.000 0.466 423 W N 0.325 121.531 121.300 -0.157 0.000 3.018 423 W HA 0.830 5.506 4.660 0.026 0.000 0.352 423 W C -1.997 174.268 176.519 -0.423 0.000 1.230 423 W CA -0.639 56.553 57.345 -0.255 0.000 1.162 423 W CB 0.495 29.848 29.460 -0.177 0.000 1.483 423 W HN 0.475 nan 8.180 nan 0.000 0.584 424 D N 1.259 121.596 120.400 -0.105 0.000 2.375 424 D HA 0.253 4.911 4.640 0.030 0.000 0.247 424 D C -1.015 175.256 176.300 -0.049 0.000 1.061 424 D CA -0.477 53.400 54.000 -0.206 0.000 0.834 424 D CB 2.040 42.714 40.800 -0.210 0.000 1.247 424 D HN 0.429 nan 8.370 nan 0.000 0.489 425 E N 1.539 121.720 120.200 -0.032 0.000 2.197 425 E HA 0.291 4.659 4.350 0.030 0.000 0.281 425 E C -0.377 176.223 176.600 -0.000 0.000 0.995 425 E CA -0.763 55.626 56.400 -0.020 0.000 0.808 425 E CB 1.240 30.960 29.700 0.033 0.000 1.093 425 E HN 0.267 nan 8.360 nan 0.000 0.394 426 F N 0.185 119.962 119.950 -0.288 0.000 2.480 426 F HA 0.726 5.267 4.527 0.023 0.000 0.329 426 F C -0.288 175.256 175.800 -0.426 0.000 1.091 426 F CA -1.511 56.277 58.000 -0.353 0.000 0.972 426 F CB 0.693 39.481 39.000 -0.353 0.000 1.150 426 F HN 0.303 nan 8.300 nan 0.000 0.467 427 T N -0.470 113.819 114.554 -0.442 0.000 2.787 427 T HA 0.796 5.164 4.350 0.030 0.000 0.297 427 T C -1.504 172.709 174.700 -0.812 0.000 1.221 427 T CA -0.824 60.966 62.100 -0.516 0.000 1.006 427 T CB 1.933 70.722 68.868 -0.131 0.000 1.328 427 T HN 0.455 nan 8.240 nan 0.000 0.509 428 F N 1.104 121.047 119.950 -0.011 0.000 2.556 428 F HA 0.513 5.054 4.527 0.023 0.000 0.314 428 F C 0.298 176.096 175.800 -0.004 0.000 1.106 428 F CA -0.977 57.012 58.000 -0.018 0.000 0.911 428 F CB 1.606 40.579 39.000 -0.046 0.000 1.190 428 F HN 0.745 nan 8.300 nan 0.000 0.448 429 D N 0.799 121.290 120.400 0.151 0.000 2.398 429 D HA 0.090 4.748 4.640 0.030 0.000 0.264 429 D C 0.698 177.043 176.300 0.075 0.000 1.263 429 D CA -0.344 53.706 54.000 0.083 0.000 1.037 429 D CB 0.285 41.118 40.800 0.055 0.000 1.101 429 D HN 0.463 nan 8.370 nan 0.000 0.551 430 Q N -1.196 118.630 119.800 0.043 0.000 2.515 430 Q HA -0.041 4.317 4.340 0.030 0.000 0.215 430 Q C 0.463 176.473 176.000 0.016 0.000 0.983 430 Q CA 1.091 56.908 55.803 0.024 0.000 0.905 430 Q CB -0.426 28.319 28.738 0.012 0.000 0.961 430 Q HN 0.356 nan 8.270 nan 0.000 0.503 431 N N -1.083 117.635 118.700 0.030 0.000 2.205 431 N HA 0.195 4.953 4.740 0.030 0.000 0.201 431 N C 0.108 175.640 175.510 0.036 0.000 1.128 431 N CA 0.607 53.670 53.050 0.021 0.000 0.867 431 N CB 1.064 39.564 38.487 0.021 0.000 0.996 431 N HN 0.257 nan 8.380 nan 0.000 0.503 432 G N 0.826 109.669 108.800 0.071 0.000 2.249 432 G HA2 -0.328 3.650 3.960 0.030 0.000 0.273 432 G HA3 -0.328 3.650 3.960 0.030 0.000 0.273 432 G C 0.175 175.181 174.900 0.176 0.000 1.036 432 G CA 0.432 45.589 45.100 0.095 0.000 0.824 432 G HN 0.222 nan 8.290 nan 0.000 0.504 433 K N 0.670 121.183 120.400 0.188 0.000 2.174 433 K HA 0.442 4.781 4.320 0.030 0.000 0.275 433 K C 0.594 177.353 176.600 0.265 0.000 1.015 433 K CA -0.783 55.621 56.287 0.195 0.000 0.933 433 K CB 0.685 33.245 32.500 0.100 0.000 1.025 433 K HN 0.341 nan 8.250 nan 0.000 0.463 434 E N 2.505 122.852 120.200 0.245 0.000 2.220 434 E HA 0.224 4.592 4.350 0.030 0.000 0.272 434 E C -0.903 175.648 176.600 -0.081 0.000 1.099 434 E CA -0.344 56.034 56.400 -0.036 0.000 0.907 434 E CB 0.255 30.010 29.700 0.090 0.000 1.022 434 E HN 0.493 nan 8.360 nan 0.000 0.428 435 V N 5.604 125.410 119.914 -0.180 0.000 2.348 435 V HA 0.225 4.363 4.120 0.030 0.000 0.270 435 V C -0.518 175.528 176.094 -0.081 0.000 1.037 435 V CA -0.621 61.626 62.300 -0.089 0.000 0.872 435 V CB 1.021 32.804 31.823 -0.068 0.000 1.002 435 V HN 0.478 nan 8.190 nan 0.000 0.464 436 L N 4.906 126.109 121.223 -0.033 0.000 2.268 436 L HA 0.463 4.821 4.340 0.030 0.000 0.289 436 L C 0.804 177.665 176.870 -0.016 0.000 1.064 436 L CA 0.036 54.864 54.840 -0.019 0.000 0.824 436 L CB 1.052 43.110 42.059 -0.002 0.000 1.202 436 L HN 0.663 nan 8.230 nan 0.000 0.433 437 T N 3.505 118.041 114.554 -0.029 0.000 3.005 437 T HA 0.133 4.501 4.350 0.030 0.000 0.323 437 T C 0.153 174.824 174.700 -0.049 0.000 1.131 437 T CA -0.281 61.804 62.100 -0.025 0.000 0.977 437 T CB -0.443 68.409 68.868 -0.028 0.000 1.055 437 T HN 0.267 nan 8.240 nan 0.000 0.562 438 H N 4.385 123.387 119.070 -0.112 0.000 3.034 438 H HA 0.157 4.732 4.556 0.032 0.000 0.324 438 H C 0.005 175.169 175.328 -0.274 0.000 1.015 438 H CA 0.421 56.365 56.048 -0.174 0.000 1.429 438 H CB 0.491 30.172 29.762 -0.135 0.000 1.429 438 H HN 0.266 nan 8.280 nan 0.000 0.585 439 K N 2.670 122.840 120.400 -0.385 0.000 2.340 439 K HA 0.352 4.691 4.320 0.030 0.000 0.244 439 K C -0.428 175.779 176.600 -0.655 0.000 0.973 439 K CA -0.806 55.120 56.287 -0.600 0.000 0.828 439 K CB 2.127 33.958 32.500 -1.114 0.000 1.226 439 K HN 0.662 nan 8.250 nan 0.000 0.437 440 T N 0.387 114.633 114.554 -0.514 0.000 3.032 440 T HA 0.288 4.656 4.350 0.030 0.000 0.312 440 T C -1.690 172.951 174.700 -0.098 0.000 1.078 440 T CA -0.620 61.325 62.100 -0.259 0.000 1.028 440 T CB 0.314 69.123 68.868 -0.098 0.000 1.091 440 T HN 0.453 nan 8.240 nan 0.000 0.457 441 W N 5.210 126.449 121.300 -0.103 0.000 2.308 441 W HA 0.303 4.981 4.660 0.031 0.000 0.324 441 W C 1.229 177.768 176.519 0.034 0.000 1.387 441 W CA -0.387 56.995 57.345 0.061 0.000 1.250 441 W CB 0.649 30.210 29.460 0.169 0.000 1.257 441 W HN 0.900 nan 8.180 nan 0.000 0.554 442 E N 3.588 123.557 120.200 -0.384 0.000 2.082 442 E HA -0.202 4.166 4.350 0.030 0.000 0.215 442 E C 2.128 178.255 176.600 -0.787 0.000 1.048 442 E CA 2.465 58.564 56.400 -0.503 0.000 0.869 442 E CB -0.861 28.635 29.700 -0.341 0.000 0.773 442 E HN 0.642 nan 8.360 nan 0.000 0.466 443 G N -0.037 107.807 108.800 -1.592 0.000 3.094 443 G HA2 -0.050 3.929 3.960 0.030 0.000 0.208 443 G HA3 -0.050 3.929 3.960 0.030 0.000 0.208 443 G C 0.247 174.539 174.900 -1.014 0.000 1.189 443 G CA 0.397 44.678 45.100 -1.364 0.000 0.856 443 G HN 0.195 nan 8.290 nan 0.000 0.510 444 S N -0.211 115.128 115.700 -0.601 0.000 2.498 444 S HA 0.437 4.925 4.470 0.030 0.000 0.281 444 S C 1.531 176.070 174.600 -0.101 0.000 1.265 444 S CA 0.843 59.023 58.200 -0.034 0.000 1.071 444 S CB 0.274 63.547 63.200 0.123 0.000 0.894 444 S HN 1.228 nan 8.310 nan 0.000 0.491 445 G N 4.476 113.246 108.800 -0.051 0.000 2.234 445 G HA2 -0.210 3.768 3.960 0.030 0.000 0.235 445 G HA3 -0.210 3.768 3.960 0.030 0.000 0.235 445 G C -0.068 174.706 174.900 -0.210 0.000 0.997 445 G CA -0.058 44.943 45.100 -0.166 0.000 0.623 445 G HN 0.673 nan 8.290 nan 0.000 0.514 446 K N 1.390 121.685 120.400 -0.175 0.000 2.382 446 K HA 0.356 4.694 4.320 0.030 0.000 0.275 446 K C -0.446 176.093 176.600 -0.102 0.000 1.009 446 K CA -0.322 55.869 56.287 -0.161 0.000 0.970 446 K CB 0.493 32.880 32.500 -0.187 0.000 0.934 446 K HN 0.167 nan 8.250 nan 0.000 0.479 447 D N 2.460 122.822 120.400 -0.063 0.000 2.424 447 D HA 0.084 4.742 4.640 0.030 0.000 0.244 447 D C -0.302 176.003 176.300 0.009 0.000 1.134 447 D CA 0.579 54.615 54.000 0.061 0.000 0.881 447 D CB 0.606 41.489 40.800 0.138 0.000 1.191 447 D HN 0.112 nan 8.370 nan 0.000 0.445 448 K N 1.179 121.619 120.400 0.068 0.000 2.468 448 K HA 0.431 4.769 4.320 0.030 0.000 0.252 448 K C -0.801 175.847 176.600 0.080 0.000 0.932 448 K CA -0.746 55.526 56.287 -0.024 0.000 0.794 448 K CB 1.943 34.395 32.500 -0.080 0.000 1.241 448 K HN 0.432 nan 8.250 nan 0.000 0.428 449 T N -1.260 113.254 114.554 -0.067 0.000 2.855 449 T HA 0.613 4.981 4.350 0.030 0.000 0.281 449 T C 0.283 174.762 174.700 -0.368 0.000 1.007 449 T CA -0.944 61.053 62.100 -0.170 0.000 1.009 449 T CB 1.782 70.603 68.868 -0.079 0.000 0.983 449 T HN 0.550 nan 8.240 nan 0.000 0.455 450 A N 2.520 124.964 122.820 -0.627 0.000 2.531 450 A HA 0.204 4.542 4.320 0.030 0.000 0.236 450 A C 0.415 177.885 177.584 -0.191 0.000 1.062 450 A CA -0.239 51.484 52.037 -0.523 0.000 0.760 450 A CB -0.300 18.471 19.000 -0.381 0.000 0.995 450 A HN 1.006 nan 8.150 nan 0.000 0.501 451 H N 1.752 120.691 119.070 -0.219 0.000 2.502 451 H HA 0.477 5.051 4.556 0.030 0.000 0.327 451 H C -1.578 173.679 175.328 -0.119 0.000 1.099 451 H CA 0.049 55.919 56.048 -0.298 0.000 1.323 451 H CB 0.795 30.336 29.762 -0.368 0.000 1.450 451 H HN 0.689 nan 8.280 nan 0.000 0.502 452 Y N 3.536 123.380 120.300 -0.760 0.000 2.536 452 Y HA 0.424 4.991 4.550 0.030 0.000 0.347 452 Y C -1.276 174.343 175.900 -0.469 0.000 1.000 452 Y CA -0.256 57.613 58.100 -0.385 0.000 1.051 452 Y CB 1.695 40.118 38.460 -0.063 0.000 1.259 452 Y HN 0.789 nan 8.280 nan 0.000 0.468 453 S N 2.498 117.572 115.700 -1.043 0.000 2.578 453 S HA 0.692 5.181 4.470 0.030 0.000 0.272 453 S C -1.217 172.902 174.600 -0.802 0.000 1.145 453 S CA -0.481 57.236 58.200 -0.805 0.000 0.835 453 S CB 1.738 64.763 63.200 -0.290 0.000 1.104 453 S HN 0.973 nan 8.310 nan 0.000 0.458 454 T N -0.142 114.098 114.554 -0.523 0.000 2.739 454 T HA 0.659 5.028 4.350 0.030 0.000 0.303 454 T C -2.103 172.466 174.700 -0.218 0.000 1.389 454 T CA -0.405 61.524 62.100 -0.284 0.000 1.001 454 T CB 1.605 70.406 68.868 -0.113 0.000 1.436 454 T HN 1.162 nan 8.240 nan 0.000 0.500 455 V N 2.870 122.709 119.914 -0.127 0.000 2.447 455 V HA 0.521 4.660 4.120 0.030 0.000 0.292 455 V C -0.578 175.447 176.094 -0.115 0.000 1.021 455 V CA -0.677 61.542 62.300 -0.135 0.000 0.850 455 V CB 1.387 33.159 31.823 -0.085 0.000 1.005 455 V HN 0.685 nan 8.190 nan 0.000 0.426 456 I N 7.007 127.452 120.570 -0.209 0.000 2.307 456 I HA 0.383 4.571 4.170 0.030 0.000 0.289 456 I C -2.484 173.501 176.117 -0.221 0.000 1.021 456 I CA -1.981 59.204 61.300 -0.192 0.000 1.224 456 I CB 1.657 39.449 38.000 -0.348 0.000 1.376 456 I HN 0.356 nan 8.210 nan 0.000 0.470 457 P HA 0.292 nan 4.420 nan 0.000 0.276 457 P C -0.833 176.265 177.300 -0.337 0.000 1.230 457 P CA -0.080 62.915 63.100 -0.175 0.000 0.776 457 P CB 0.765 32.424 31.700 -0.069 0.000 0.888 458 L N 5.673 126.656 121.223 -0.401 0.000 2.356 458 L HA 0.476 4.835 4.340 0.030 0.000 0.277 458 L C -2.172 174.504 176.870 -0.323 0.000 0.996 458 L CA -2.433 52.048 54.840 -0.597 0.000 0.822 458 L CB 2.393 44.011 42.059 -0.736 0.000 1.256 458 L HN 0.206 nan 8.230 nan 0.000 0.413 459 P HA 0.216 nan 4.420 nan 0.000 0.274 459 P C -2.428 174.786 177.300 -0.143 0.000 1.237 459 P CA -1.594 61.431 63.100 -0.126 0.000 0.793 459 P CB 0.397 32.058 31.700 -0.066 0.000 0.977 460 P HA -0.112 nan 4.420 nan 0.000 0.220 460 P C 0.735 177.997 177.300 -0.064 0.000 1.148 460 P CA 1.386 64.497 63.100 0.018 0.000 0.803 460 P CB -0.320 31.482 31.700 0.170 0.000 0.782 461 N N -0.567 117.957 118.700 -0.294 0.000 3.052 461 N HA 0.050 4.808 4.740 0.030 0.000 0.302 461 N C -0.705 174.514 175.510 -0.485 0.000 1.332 461 N CA 0.065 52.848 53.050 -0.445 0.000 1.129 461 N CB -0.327 37.427 38.487 -1.223 0.000 1.436 461 N HN -0.090 nan 8.380 nan 0.000 0.536 462 S N 0.470 115.876 115.700 -0.489 0.000 2.638 462 S HA 0.593 5.081 4.470 0.030 0.000 0.298 462 S C -0.322 173.958 174.600 -0.533 0.000 1.111 462 S CA -0.778 57.168 58.200 -0.423 0.000 1.027 462 S CB 2.282 65.257 63.200 -0.375 0.000 1.064 462 S HN 0.568 nan 8.310 nan 0.000 0.525 463 K N 0.458 120.644 120.400 -0.357 0.000 2.598 463 K HA 0.313 4.651 4.320 0.030 0.000 0.271 463 K C -0.649 175.860 176.600 -0.152 0.000 0.947 463 K CA -0.359 55.723 56.287 -0.342 0.000 0.854 463 K CB 0.638 32.762 32.500 -0.626 0.000 1.401 463 K HN 0.731 nan 8.250 nan 0.000 0.415 464 N N 1.593 120.237 118.700 -0.093 0.000 2.961 464 N HA -0.297 4.461 4.740 0.030 0.000 0.223 464 N C 0.876 176.389 175.510 0.005 0.000 0.866 464 N CA 1.154 54.183 53.050 -0.036 0.000 1.030 464 N CB -1.259 37.198 38.487 -0.049 0.000 1.037 464 N HN 0.673 nan 8.380 nan 0.000 0.608 465 I N -0.248 120.336 120.570 0.023 0.000 4.838 465 I HA -0.543 3.645 4.170 0.030 0.000 0.045 465 I C 0.776 176.959 176.117 0.110 0.000 0.634 465 I CA 2.823 64.172 61.300 0.083 0.000 0.405 465 I CB -0.387 37.631 38.000 0.030 0.000 0.432 465 I HN 0.502 nan 8.210 nan 0.000 0.155 466 K N 0.164 120.612 120.400 0.080 0.000 6.900 466 K HA -0.109 4.230 4.320 0.030 0.000 0.714 466 K C -1.402 175.260 176.600 0.104 0.000 2.527 466 K CA 0.702 57.043 56.287 0.089 0.000 1.868 466 K CB -0.642 31.913 32.500 0.092 0.000 2.325 466 K HN 0.431 nan 8.250 nan 0.000 0.231 467 I N 4.807 125.432 120.570 0.092 0.000 2.563 467 I HA 0.235 4.423 4.170 0.030 0.000 0.285 467 I C -0.272 175.916 176.117 0.118 0.000 1.123 467 I CA -1.069 60.292 61.300 0.102 0.000 1.059 467 I CB 1.923 39.959 38.000 0.060 0.000 1.229 467 I HN 0.183 nan 8.210 nan 0.000 0.442 468 V N 3.595 123.595 119.914 0.143 0.000 2.547 468 V HA 0.856 4.994 4.120 0.030 0.000 0.299 468 V C 0.203 176.397 176.094 0.168 0.000 1.040 468 V CA -0.675 61.698 62.300 0.121 0.000 0.913 468 V CB 1.668 33.528 31.823 0.062 0.000 0.992 468 V HN 0.780 nan 8.190 nan 0.000 0.449 469 A N 4.039 126.922 122.820 0.106 0.000 2.311 469 A HA 0.778 5.116 4.320 0.030 0.000 0.306 469 A C -0.281 177.264 177.584 -0.064 0.000 1.189 469 A CA -0.727 51.297 52.037 -0.022 0.000 0.791 469 A CB 0.896 19.916 19.000 0.033 0.000 1.172 469 A HN 0.838 nan 8.150 nan 0.000 0.481 470 R N 1.381 121.803 120.500 -0.129 0.000 2.407 470 R HA 0.389 4.748 4.340 0.030 0.000 0.303 470 R C -0.367 175.954 176.300 0.035 0.000 0.981 470 R CA -0.369 55.708 56.100 -0.038 0.000 0.905 470 R CB 1.591 31.774 30.300 -0.194 0.000 1.099 470 R HN 0.835 nan 8.270 nan 0.000 0.459 471 E N 4.152 124.364 120.200 0.021 0.000 2.113 471 E HA 0.075 4.443 4.350 0.030 0.000 0.273 471 E C -0.698 175.835 176.600 -0.112 0.000 0.924 471 E CA -0.599 55.691 56.400 -0.184 0.000 0.764 471 E CB 1.189 30.498 29.700 -0.652 0.000 1.104 471 E HN 0.594 nan 8.360 nan 0.000 0.406 472 C N 3.759 122.800 119.300 -0.433 0.000 2.679 472 C HA 0.147 4.625 4.460 0.030 0.000 0.417 472 C C 1.192 175.951 174.990 -0.384 0.000 1.302 472 C CA 0.568 59.029 59.018 -0.928 0.000 1.973 472 C CB 0.143 26.631 27.740 -2.087 0.000 2.715 472 C HN 0.904 nan 8.230 nan 0.000 0.628 473 T N 2.469 116.892 114.554 -0.217 0.000 3.332 473 T HA 0.481 4.849 4.350 0.030 0.000 0.304 473 T C 0.253 174.964 174.700 0.018 0.000 0.971 473 T CA 0.603 62.667 62.100 -0.060 0.000 0.954 473 T CB -0.650 68.230 68.868 0.020 0.000 1.175 473 T HN 1.184 nan 8.240 nan 0.000 0.519 474 G N 0.730 109.474 108.800 -0.092 0.000 2.635 474 G HA2 0.517 4.495 3.960 0.030 0.000 0.194 474 G HA3 0.517 4.495 3.960 0.030 0.000 0.194 474 G C -1.748 173.031 174.900 -0.201 0.000 1.198 474 G CA -0.685 44.356 45.100 -0.099 0.000 0.972 474 G HN 0.300 nan 8.290 nan 0.000 0.520 475 L N 0.254 121.330 121.223 -0.244 0.000 2.352 475 L HA 0.651 5.010 4.340 0.030 0.000 0.269 475 L C 1.443 178.183 176.870 -0.216 0.000 1.034 475 L CA -0.088 54.629 54.840 -0.205 0.000 0.806 475 L CB 1.151 43.118 42.059 -0.153 0.000 1.244 475 L HN 1.413 nan 8.230 nan 0.000 0.447 476 A N 1.545 124.285 122.820 -0.134 0.000 5.395 476 A HA -0.287 4.051 4.320 0.030 0.000 0.324 476 A C -0.052 177.486 177.584 -0.077 0.000 1.813 476 A CA 2.080 54.103 52.037 -0.024 0.000 0.714 476 A CB -1.417 17.586 19.000 0.004 0.000 1.374 476 A HN 0.885 nan 8.150 nan 0.000 0.390 477 W N 1.238 122.516 121.300 -0.038 0.000 2.145 477 W HA 0.521 5.199 4.660 0.030 0.000 0.370 477 W C 1.258 177.773 176.519 -0.008 0.000 0.850 477 W CA 0.219 57.595 57.345 0.052 0.000 2.615 477 W CB 0.182 29.709 29.460 0.111 0.000 1.376 477 W HN 0.774 nan 8.180 nan 0.000 0.654 478 E N -0.028 120.056 120.200 -0.194 0.000 2.132 478 E HA -0.237 4.131 4.350 0.030 0.000 0.218 478 E C 0.197 176.365 176.600 -0.720 0.000 1.058 478 E CA 1.772 57.746 56.400 -0.710 0.000 0.882 478 E CB 0.020 28.992 29.700 -1.214 0.000 0.774 478 E HN 0.046 nan 8.360 nan 0.000 0.467 479 W N -1.411 119.903 121.300 0.024 0.000 3.118 479 W HA 0.350 5.028 4.660 0.030 0.000 0.328 479 W C -0.920 175.588 176.519 -0.018 0.000 1.239 479 W CA -0.824 56.436 57.345 -0.141 0.000 1.176 479 W CB 0.229 29.593 29.460 -0.160 0.000 1.433 479 W HN 0.127 nan 8.180 nan 0.000 0.562 480 W N 0.873 122.331 121.300 0.263 0.000 3.066 480 W HA 0.705 5.382 4.660 0.029 0.000 0.330 480 W C -1.486 175.097 176.519 0.106 0.000 1.253 480 W CA -1.127 56.310 57.345 0.153 0.000 1.187 480 W CB 1.712 31.406 29.460 0.389 0.000 1.434 480 W HN 0.440 nan 8.180 nan 0.000 0.572 481 R N 0.618 121.370 120.500 0.420 0.000 2.740 481 R HA 0.593 4.951 4.340 0.030 0.000 0.282 481 R C -0.915 175.576 176.300 0.318 0.000 0.969 481 R CA -0.383 55.867 56.100 0.250 0.000 0.918 481 R CB 2.219 32.554 30.300 0.058 0.000 1.175 481 R HN 0.457 nan 8.270 nan 0.000 0.464 482 T N 4.951 119.667 114.554 0.270 0.000 2.806 482 T HA 0.270 4.639 4.350 0.030 0.000 0.290 482 T C 1.105 175.864 174.700 0.099 0.000 0.966 482 T CA -0.455 61.760 62.100 0.192 0.000 1.060 482 T CB 0.729 69.721 68.868 0.207 0.000 0.927 482 T HN 0.660 nan 8.240 nan 0.000 0.485 483 I N -0.159 120.449 120.570 0.063 0.000 4.312 483 I HA 0.476 4.664 4.170 0.030 0.000 0.324 483 I C -0.387 175.771 176.117 0.068 0.000 1.298 483 I CA -0.058 61.272 61.300 0.050 0.000 1.231 483 I CB 0.615 38.626 38.000 0.019 0.000 1.152 483 I HN 0.301 nan 8.210 nan 0.000 0.421 484 I N 2.607 123.223 120.570 0.077 0.000 2.512 484 I HA 0.430 4.619 4.170 0.030 0.000 0.287 484 I C -1.433 174.738 176.117 0.089 0.000 1.069 484 I CA -0.322 61.034 61.300 0.093 0.000 1.056 484 I CB 1.427 39.508 38.000 0.134 0.000 1.229 484 I HN 0.157 nan 8.210 nan 0.000 0.429 485 N N 5.891 124.639 118.700 0.080 0.000 2.621 485 N HA 0.358 5.116 4.740 0.030 0.000 0.271 485 N C -1.546 174.006 175.510 0.069 0.000 1.181 485 N CA -0.152 52.943 53.050 0.076 0.000 0.805 485 N CB 1.543 40.075 38.487 0.076 0.000 1.351 485 N HN 0.394 nan 8.380 nan 0.000 0.539 486 E N 1.667 121.909 120.200 0.070 0.000 2.304 486 E HA 0.252 4.620 4.350 0.030 0.000 0.277 486 E C -0.720 175.919 176.600 0.065 0.000 0.898 486 E CA -0.651 55.788 56.400 0.065 0.000 0.764 486 E CB 2.159 31.899 29.700 0.067 0.000 1.216 486 E HN 0.640 nan 8.360 nan 0.000 0.419 487 Q N 0.980 120.815 119.800 0.058 0.000 2.333 487 Q HA 0.430 4.789 4.340 0.030 0.000 0.266 487 Q C -0.097 175.932 176.000 0.048 0.000 1.053 487 Q CA -0.803 55.033 55.803 0.055 0.000 0.890 487 Q CB 0.644 29.413 28.738 0.052 0.000 1.337 487 Q HN 0.389 nan 8.270 nan 0.000 0.474 488 N N -0.848 117.875 118.700 0.039 0.000 2.671 488 N HA -0.116 4.642 4.740 0.030 0.000 0.261 488 N C -1.125 174.409 175.510 0.040 0.000 1.053 488 N CA 0.533 53.600 53.050 0.029 0.000 0.732 488 N CB -1.544 36.960 38.487 0.027 0.000 0.887 488 N HN 0.440 nan 8.380 nan 0.000 0.546 489 V N 1.659 121.605 119.914 0.054 0.000 2.461 489 V HA 0.230 4.368 4.120 0.030 0.000 0.275 489 V C -1.567 174.577 176.094 0.082 0.000 1.047 489 V CA -1.288 61.072 62.300 0.101 0.000 0.955 489 V CB 1.256 33.146 31.823 0.111 0.000 0.988 489 V HN 0.133 nan 8.190 nan 0.000 0.471 490 P HA -0.089 nan 4.420 nan 0.000 0.257 490 P C -0.230 177.079 177.300 0.015 0.000 1.153 490 P CA 0.286 63.335 63.100 -0.085 0.000 0.762 490 P CB 0.245 31.656 31.700 -0.481 0.000 0.743 491 L N 4.875 126.098 121.223 -0.001 0.000 2.418 491 L HA 0.253 4.611 4.340 0.030 0.000 0.274 491 L C 0.278 177.160 176.870 0.021 0.000 1.135 491 L CA 1.132 55.976 54.840 0.006 0.000 0.870 491 L CB -0.190 41.876 42.059 0.012 0.000 1.154 491 L HN 0.526 nan 8.230 nan 0.000 0.462 492 T N 2.211 116.789 114.554 0.040 0.000 2.942 492 T HA 0.229 4.597 4.350 0.030 0.000 0.327 492 T C 0.825 175.539 174.700 0.024 0.000 1.360 492 T CA -0.799 61.330 62.100 0.048 0.000 1.055 492 T CB 1.047 69.980 68.868 0.110 0.000 1.261 492 T HN 0.609 nan 8.240 nan 0.000 0.485 493 N N 1.623 120.327 118.700 0.006 0.000 2.096 493 N HA -0.100 4.658 4.740 0.030 0.000 0.195 493 N C 0.176 175.665 175.510 -0.036 0.000 1.017 493 N CA 1.501 54.541 53.050 -0.016 0.000 0.870 493 N CB -0.084 38.395 38.487 -0.013 0.000 1.024 493 N HN 0.757 nan 8.380 nan 0.000 0.434 494 E N -0.052 120.133 120.200 -0.026 0.000 2.224 494 E HA 0.450 4.818 4.350 0.030 0.000 0.265 494 E C -0.702 175.852 176.600 -0.077 0.000 0.878 494 E CA -0.345 56.020 56.400 -0.059 0.000 0.759 494 E CB 2.093 31.762 29.700 -0.052 0.000 1.164 494 E HN 0.050 nan 8.360 nan 0.000 0.414 495 I N 3.075 123.560 120.570 -0.143 0.000 2.354 495 I HA 0.244 4.432 4.170 0.030 0.000 0.286 495 I C -0.268 175.707 176.117 -0.236 0.000 1.007 495 I CA -0.506 60.645 61.300 -0.248 0.000 1.167 495 I CB 1.000 38.856 38.000 -0.240 0.000 1.320 495 I HN 0.183 nan 8.210 nan 0.000 0.458 496 K N 6.489 126.747 120.400 -0.237 0.000 2.414 496 K HA 0.444 4.782 4.320 0.030 0.000 0.251 496 K C -0.783 175.720 176.600 -0.162 0.000 1.037 496 K CA -0.579 55.602 56.287 -0.175 0.000 0.980 496 K CB 1.542 33.970 32.500 -0.121 0.000 1.280 496 K HN 0.373 nan 8.250 nan 0.000 0.451 497 V N 0.801 120.611 119.914 -0.173 0.000 2.649 497 V HA 0.389 4.527 4.120 0.030 0.000 0.292 497 V C 0.308 176.369 176.094 -0.055 0.000 1.055 497 V CA -0.692 61.537 62.300 -0.118 0.000 1.023 497 V CB 1.302 33.019 31.823 -0.176 0.000 0.992 497 V HN 0.739 nan 8.190 nan 0.000 0.480 498 S N 5.291 121.015 115.700 0.039 0.000 2.614 498 S HA 0.487 4.975 4.470 0.030 0.000 0.259 498 S C -0.909 173.788 174.600 0.163 0.000 1.118 498 S CA -0.812 57.453 58.200 0.110 0.000 1.065 498 S CB 0.839 64.057 63.200 0.030 0.000 1.121 498 S HN 1.071 nan 8.310 nan 0.000 0.458 499 I N 2.357 123.099 120.570 0.287 0.000 2.488 499 I HA 1.003 5.191 4.170 0.030 0.000 0.299 499 I C 0.317 176.608 176.117 0.290 0.000 0.984 499 I CA -0.385 61.073 61.300 0.264 0.000 1.250 499 I CB 1.423 39.576 38.000 0.255 0.000 1.389 499 I HN 0.764 nan 8.210 nan 0.000 0.488 500 G N 2.518 111.475 108.800 0.261 0.000 2.772 500 G HA2 0.612 4.591 3.960 0.030 0.000 0.284 500 G HA3 0.612 4.591 3.960 0.030 0.000 0.284 500 G C -0.108 174.929 174.900 0.229 0.000 1.217 500 G CA -0.289 44.948 45.100 0.229 0.000 0.831 500 G HN 1.406 nan 8.290 nan 0.000 0.523 501 G N -1.295 107.609 108.800 0.174 0.000 2.598 501 G HA2 0.049 4.028 3.960 0.030 0.000 0.269 501 G HA3 0.049 4.028 3.960 0.030 0.000 0.269 501 G C 0.344 175.379 174.900 0.225 0.000 1.289 501 G CA 0.503 45.715 45.100 0.188 0.000 0.926 501 G HN 1.426 nan 8.290 nan 0.000 0.567 502 T N 0.730 115.443 114.554 0.265 0.000 2.882 502 T HA 0.461 4.829 4.350 0.030 0.000 0.287 502 T C 2.154 177.087 174.700 0.388 0.000 1.014 502 T CA 0.710 62.972 62.100 0.270 0.000 1.049 502 T CB 0.877 69.889 68.868 0.240 0.000 1.001 502 T HN 0.942 nan 8.240 nan 0.000 0.525 503 T N 2.512 117.290 114.554 0.373 0.000 2.597 503 T HA -0.204 4.165 4.350 0.030 0.000 0.267 503 T C 1.974 176.688 174.700 0.024 0.000 1.053 503 T CA 1.351 63.589 62.100 0.230 0.000 1.165 503 T CB -0.490 68.460 68.868 0.136 0.000 0.863 503 T HN 0.527 nan 8.240 nan 0.000 0.427 504 L N -0.954 120.253 121.223 -0.026 0.000 2.141 504 L HA 0.073 4.432 4.340 0.030 0.000 0.209 504 L C 0.260 176.973 176.870 -0.262 0.000 1.094 504 L CA 1.386 56.097 54.840 -0.215 0.000 0.763 504 L CB 0.004 41.846 42.059 -0.361 0.000 0.908 504 L HN 0.344 nan 8.230 nan 0.000 0.437 505 Y N 0.671 121.009 120.300 0.064 0.000 2.662 505 Y HA 0.397 4.964 4.550 0.030 0.000 0.358 505 Y C -2.253 173.707 175.900 0.099 0.000 1.041 505 Y CA -2.564 55.573 58.100 0.062 0.000 1.184 505 Y CB 0.605 39.098 38.460 0.056 0.000 1.114 505 Y HN 0.151 nan 8.280 nan 0.000 0.650 506 P HA 0.184 nan 4.420 nan 0.000 0.275 506 P C -0.320 177.097 177.300 0.195 0.000 1.266 506 P CA -0.232 63.016 63.100 0.247 0.000 0.793 506 P CB 0.827 32.596 31.700 0.114 0.000 1.074 507 T N -2.922 111.748 114.554 0.192 0.000 2.879 507 T HA 0.805 5.173 4.350 0.030 0.000 0.290 507 T C -1.064 173.710 174.700 0.123 0.000 0.993 507 T CA -0.826 61.348 62.100 0.123 0.000 0.975 507 T CB 1.193 70.114 68.868 0.087 0.000 0.981 507 T HN 0.495 nan 8.240 nan 0.000 0.439 508 A N 2.705 125.580 122.820 0.093 0.000 2.459 508 A HA 0.932 5.270 4.320 0.030 0.000 0.296 508 A C -0.180 177.444 177.584 0.066 0.000 1.039 508 A CA -0.790 51.305 52.037 0.097 0.000 0.698 508 A CB 1.543 20.606 19.000 0.105 0.000 1.261 508 A HN 1.734 nan 8.150 nan 0.000 0.405 509 T N -0.288 114.300 114.554 0.055 0.000 3.291 509 T HA 0.574 4.942 4.350 0.030 0.000 0.344 509 T C -1.008 173.691 174.700 -0.002 0.000 1.293 509 T CA -0.382 61.733 62.100 0.025 0.000 1.108 509 T CB 0.238 69.112 68.868 0.009 0.000 1.231 509 T HN 0.500 nan 8.240 nan 0.000 0.474 510 I N 2.579 123.136 120.570 -0.020 0.000 2.365 510 I HA 0.528 4.716 4.170 0.030 0.000 0.291 510 I C 0.495 176.541 176.117 -0.119 0.000 1.004 510 I CA -0.041 61.200 61.300 -0.099 0.000 1.311 510 I CB 1.749 39.668 38.000 -0.136 0.000 1.401 510 I HN 0.688 nan 8.210 nan 0.000 0.491 511 S N 4.302 119.900 115.700 -0.170 0.000 2.498 511 S HA 0.475 4.963 4.470 0.030 0.000 0.317 511 S C -0.467 174.019 174.600 -0.191 0.000 1.090 511 S CA -0.599 57.529 58.200 -0.120 0.000 1.089 511 S CB 0.426 63.584 63.200 -0.069 0.000 0.997 511 S HN 0.501 nan 8.310 nan 0.000 0.470 512 H N 0.000 119.051 119.070 -0.032 0.000 2.539 512 H HA 0.000 4.579 4.556 0.038 0.000 0.296 512 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 512 H CB 0.000 29.742 29.762 -0.032 0.000 1.292 512 H HN 0.000 nan 8.280 nan 0.000 0.496