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 3oi0_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 2.116 123.329 121.223 -0.017 0.000 2.149 2 L HA -0.204 4.136 4.340 0.000 0.000 0.464 2 L C 0.849 177.707 176.870 -0.021 0.000 1.003 2 L CA 0.715 55.542 54.840 -0.022 0.000 1.247 2 L CB -0.994 41.048 42.059 -0.028 0.000 1.117 2 L HN 0.625 nan 8.230 nan 0.000 0.567 3 T N -1.844 112.698 114.554 -0.021 0.000 3.053 3 T HA 0.035 4.385 4.350 0.000 0.000 0.236 3 T C 0.404 175.093 174.700 -0.018 0.000 0.996 3 T CA 0.727 62.816 62.100 -0.019 0.000 1.185 3 T CB 0.123 68.980 68.868 -0.018 0.000 0.892 3 T HN 0.619 nan 8.240 nan 0.000 0.432 4 D N 2.940 123.329 120.400 -0.017 0.000 2.473 4 D HA 0.387 5.027 4.640 0.000 0.000 0.226 4 D C -2.047 174.245 176.300 -0.014 0.000 1.089 4 D CA -2.695 51.299 54.000 -0.010 0.000 0.883 4 D CB 1.604 42.399 40.800 -0.008 0.000 1.029 4 D HN -0.045 nan 8.370 nan 0.000 0.517 5 P HA -0.094 nan 4.420 nan 0.000 0.221 5 P C 0.991 178.273 177.300 -0.029 0.000 1.145 5 P CA 0.617 63.702 63.100 -0.027 0.000 0.795 5 P CB 0.315 32.002 31.700 -0.022 0.000 0.775 6 I N 0.138 120.709 120.570 0.001 0.000 2.141 6 I HA -0.143 4.027 4.170 0.000 0.000 0.236 6 I C 2.510 178.598 176.117 -0.047 0.000 1.071 6 I CA 1.494 62.787 61.300 -0.012 0.000 1.345 6 I CB -1.671 36.360 38.000 0.051 0.000 1.066 6 I HN -0.151 nan 8.210 nan 0.000 0.406 7 A N 0.286 123.085 122.820 -0.035 0.000 1.927 7 A HA -0.377 3.943 4.320 0.000 0.000 0.220 7 A C 1.982 179.526 177.584 -0.066 0.000 1.185 7 A CA 2.617 54.621 52.037 -0.055 0.000 0.639 7 A CB -1.274 17.700 19.000 -0.043 0.000 0.820 7 A HN 0.563 nan 8.150 nan 0.000 0.451 8 D N -1.042 119.324 120.400 -0.057 0.000 2.137 8 D HA -0.273 4.367 4.640 0.000 0.000 0.193 8 D C 1.992 178.245 176.300 -0.078 0.000 0.993 8 D CA 2.258 56.221 54.000 -0.062 0.000 0.846 8 D CB -0.304 40.461 40.800 -0.057 0.000 0.990 8 D HN 0.411 nan 8.370 nan 0.000 0.448 9 M N -0.140 119.408 119.600 -0.087 0.000 2.513 9 M HA -0.305 4.175 4.480 0.000 0.000 0.256 9 M C 2.025 178.258 176.300 -0.112 0.000 1.061 9 M CA 2.152 57.390 55.300 -0.105 0.000 1.065 9 M CB -0.462 32.066 32.600 -0.118 0.000 1.279 9 M HN 0.261 nan 8.290 nan 0.000 0.453 10 L N -1.006 120.145 121.223 -0.120 0.000 2.042 10 L HA -0.221 4.119 4.340 0.000 0.000 0.210 10 L C 2.391 179.178 176.870 -0.138 0.000 1.076 10 L CA 2.173 56.927 54.840 -0.143 0.000 0.749 10 L CB -1.773 40.195 42.059 -0.153 0.000 0.893 10 L HN 0.489 nan 8.230 nan 0.000 0.432 11 T N -0.684 113.801 114.554 -0.115 0.000 2.746 11 T HA -0.125 4.225 4.350 0.000 0.000 0.267 11 T C 2.059 176.704 174.700 -0.092 0.000 1.039 11 T CA 0.856 62.893 62.100 -0.104 0.000 1.142 11 T CB -0.157 68.660 68.868 -0.084 0.000 0.866 11 T HN 0.256 nan 8.240 nan 0.000 0.444 12 R N 0.546 120.997 120.500 -0.081 0.000 2.113 12 R HA -0.088 4.252 4.340 0.000 0.000 0.244 12 R C 2.380 178.637 176.300 -0.072 0.000 1.142 12 R CA 1.387 57.448 56.100 -0.066 0.000 0.953 12 R CB -0.810 29.452 30.300 -0.062 0.000 0.860 12 R HN 0.447 nan 8.270 nan 0.000 0.438 13 I N -0.099 120.415 120.570 -0.093 0.000 2.233 13 I HA -0.220 3.950 4.170 0.000 0.000 0.243 13 I C 2.849 178.896 176.117 -0.117 0.000 1.093 13 I CA 0.945 62.184 61.300 -0.102 0.000 1.380 13 I CB -0.311 37.612 38.000 -0.128 0.000 1.067 13 I HN 0.109 nan 8.210 nan 0.000 0.413 14 R N 0.984 121.401 120.500 -0.138 0.000 2.105 14 R HA -0.185 4.155 4.340 0.000 0.000 0.239 14 R C 2.035 178.263 176.300 -0.121 0.000 1.135 14 R CA 1.675 57.684 56.100 -0.151 0.000 0.967 14 R CB -0.140 30.060 30.300 -0.167 0.000 0.861 14 R HN 0.384 nan 8.270 nan 0.000 0.442 15 N N 0.244 118.886 118.700 -0.098 0.000 2.216 15 N HA -0.078 4.662 4.740 0.000 0.000 0.183 15 N C 1.555 177.022 175.510 -0.072 0.000 1.017 15 N CA 1.145 54.146 53.050 -0.081 0.000 0.861 15 N CB -0.234 38.215 38.487 -0.063 0.000 0.986 15 N HN 0.257 nan 8.380 nan 0.000 0.428 16 A N 1.077 123.864 122.820 -0.055 0.000 1.841 16 A HA -0.215 4.106 4.320 0.000 0.000 0.216 16 A C 2.464 180.052 177.584 0.007 0.000 1.199 16 A CA 2.900 54.928 52.037 -0.014 0.000 0.621 16 A CB -1.529 17.471 19.000 0.001 0.000 0.835 16 A HN 0.494 nan 8.150 nan 0.000 0.445 17 T N -2.534 112.016 114.554 -0.007 0.000 2.699 17 T HA -0.244 4.106 4.350 0.000 0.000 0.268 17 T C 1.924 176.487 174.700 -0.228 0.000 1.036 17 T CA 1.754 63.884 62.100 0.050 0.000 1.147 17 T CB -0.408 68.396 68.868 -0.106 0.000 0.862 17 T HN 0.290 nan 8.240 nan 0.000 0.446 18 R N 1.170 121.522 120.500 -0.247 0.000 2.174 18 R HA -0.058 4.282 4.340 0.000 0.000 0.253 18 R C 2.455 178.431 176.300 -0.540 0.000 1.165 18 R CA 1.573 57.473 56.100 -0.333 0.000 0.984 18 R CB -1.067 29.126 30.300 -0.177 0.000 0.873 18 R HN 0.701 nan 8.270 nan 0.000 0.456 19 V N -4.616 115.044 119.914 -0.423 0.000 3.528 19 V HA 0.304 4.424 4.120 0.000 0.000 0.294 19 V C -0.697 175.288 176.094 -0.181 0.000 1.404 19 V CA -0.830 61.289 62.300 -0.302 0.000 1.065 19 V CB -0.816 30.956 31.823 -0.086 0.000 0.904 19 V HN 0.310 nan 8.190 nan 0.000 0.435 20 Y N -0.831 119.506 120.300 0.062 0.000 2.535 20 Y HA -0.035 4.515 4.550 0.000 0.000 0.023 20 Y C -0.072 175.766 175.900 -0.104 0.000 1.731 20 Y CA 1.015 59.044 58.100 -0.119 0.000 1.399 20 Y CB -1.121 37.045 38.460 -0.490 0.000 2.046 20 Y HN 0.604 nan 8.280 nan 0.000 0.258 21 K N 1.386 121.851 120.400 0.107 0.000 2.600 21 K HA 0.330 4.650 4.320 0.000 0.000 0.262 21 K C 0.415 177.120 176.600 0.175 0.000 0.935 21 K CA -0.292 56.065 56.287 0.115 0.000 0.866 21 K CB 1.664 34.229 32.500 0.109 0.000 1.354 21 K HN 0.564 nan 8.250 nan 0.000 0.419 22 E N 1.234 121.506 120.200 0.119 0.000 2.072 22 E HA -0.207 4.143 4.350 0.000 0.000 0.218 22 E C 0.108 176.821 176.600 0.188 0.000 1.051 22 E CA 2.507 59.006 56.400 0.165 0.000 0.880 22 E CB 0.063 29.843 29.700 0.134 0.000 0.783 22 E HN 0.560 nan 8.360 nan 0.000 0.473 23 S N -3.170 112.579 115.700 0.081 0.000 2.705 23 S HA 0.704 5.174 4.470 0.000 0.000 0.280 23 S C -0.695 173.885 174.600 -0.033 0.000 1.174 23 S CA -0.588 57.586 58.200 -0.042 0.000 0.823 23 S CB 2.130 65.132 63.200 -0.330 0.000 1.162 23 S HN 0.055 nan 8.310 nan 0.000 0.487 24 T N 0.976 115.487 114.554 -0.071 0.000 2.923 24 T HA 0.583 4.933 4.350 0.000 0.000 0.311 24 T C -2.255 172.421 174.700 -0.039 0.000 1.183 24 T CA -0.534 61.545 62.100 -0.035 0.000 1.020 24 T CB 1.601 70.457 68.868 -0.020 0.000 1.165 24 T HN 0.655 nan 8.240 nan 0.000 0.482 25 D N 1.998 122.414 120.400 0.026 0.000 2.462 25 D HA 0.345 4.985 4.640 0.000 0.000 0.249 25 D C 0.024 176.398 176.300 0.125 0.000 1.117 25 D CA -0.288 53.779 54.000 0.110 0.000 0.900 25 D CB 1.162 42.089 40.800 0.211 0.000 1.039 25 D HN 0.287 nan 8.370 nan 0.000 0.516 26 V N 2.832 122.728 119.914 -0.030 0.000 2.763 26 V HA 0.173 4.293 4.120 0.000 0.000 0.306 26 V C -2.242 173.625 176.094 -0.379 0.000 1.059 26 V CA -1.199 61.005 62.300 -0.161 0.000 1.138 26 V CB 0.857 32.587 31.823 -0.155 0.000 0.940 26 V HN 0.295 nan 8.190 nan 0.000 0.489 27 P HA 0.179 nan 4.420 nan 0.000 0.267 27 P C -0.573 176.482 177.300 -0.407 0.000 1.200 27 P CA 0.266 62.755 63.100 -1.018 0.000 0.772 27 P CB 0.418 31.638 31.700 -0.801 0.000 0.855 28 A N 2.469 125.136 122.820 -0.255 0.000 2.466 28 A HA 0.469 4.789 4.320 0.000 0.000 0.238 28 A C 0.358 177.893 177.584 -0.083 0.000 1.074 28 A CA 0.660 52.636 52.037 -0.102 0.000 0.774 28 A CB -0.264 18.730 19.000 -0.011 0.000 1.015 28 A HN 0.480 nan 8.150 nan 0.000 0.498 29 S N -0.158 115.510 115.700 -0.054 0.000 2.579 29 S HA 0.280 4.750 4.470 0.000 0.000 0.290 29 S C 0.389 174.996 174.600 0.011 0.000 1.123 29 S CA -0.525 57.668 58.200 -0.013 0.000 0.894 29 S CB 0.987 64.187 63.200 -0.000 0.000 1.095 29 S HN 0.830 nan 8.310 nan 0.000 0.450 30 R N 2.037 122.566 120.500 0.048 0.000 2.341 30 R HA 0.001 4.341 4.340 0.000 0.000 0.213 30 R C 0.892 177.266 176.300 0.124 0.000 1.082 30 R CA 1.266 57.405 56.100 0.066 0.000 1.017 30 R CB -0.194 30.145 30.300 0.066 0.000 0.860 30 R HN 0.662 nan 8.270 nan 0.000 0.473 31 F N -0.020 119.901 119.950 -0.048 0.000 2.602 31 F HA 0.212 4.739 4.527 0.000 0.000 0.284 31 F C 1.450 177.205 175.800 -0.075 0.000 1.111 31 F CA 0.476 58.447 58.000 -0.049 0.000 1.405 31 F CB 0.341 39.316 39.000 -0.041 0.000 1.121 31 F HN -0.209 nan 8.300 nan 0.000 0.603 32 K N 0.389 120.729 120.400 -0.101 0.000 2.103 32 K HA -0.098 4.222 4.320 0.000 0.000 0.204 32 K C 1.830 178.250 176.600 -0.300 0.000 1.052 32 K CA 1.532 57.685 56.287 -0.223 0.000 0.945 32 K CB -0.130 32.282 32.500 -0.147 0.000 0.722 32 K HN 0.307 nan 8.250 nan 0.000 0.443 33 E N 0.904 120.951 120.200 -0.255 0.000 2.023 33 E HA -0.203 4.147 4.350 0.000 0.000 0.196 33 E C 1.916 178.347 176.600 -0.282 0.000 1.003 33 E CA 0.995 57.186 56.400 -0.348 0.000 0.809 33 E CB 0.019 29.630 29.700 -0.149 0.000 0.755 33 E HN 0.181 nan 8.360 nan 0.000 0.449 34 E N 0.792 120.885 120.200 -0.179 0.000 2.082 34 E HA -0.257 4.093 4.350 0.000 0.000 0.215 34 E C 2.178 178.637 176.600 -0.235 0.000 1.048 34 E CA 1.348 57.651 56.400 -0.162 0.000 0.869 34 E CB -0.612 28.992 29.700 -0.161 0.000 0.773 34 E HN 0.347 nan 8.360 nan 0.000 0.466 35 I N 0.668 121.002 120.570 -0.394 0.000 2.151 35 I HA -0.307 3.863 4.170 0.000 0.000 0.243 35 I C 2.674 178.656 176.117 -0.226 0.000 1.080 35 I CA 1.037 62.127 61.300 -0.351 0.000 1.339 35 I CB -0.403 37.330 38.000 -0.444 0.000 1.039 35 I HN 0.071 nan 8.210 nan 0.000 0.409 36 L N 0.312 121.369 121.223 -0.276 0.000 2.046 36 L HA -0.226 4.114 4.340 0.000 0.000 0.208 36 L C 2.827 179.658 176.870 -0.065 0.000 1.077 36 L CA 1.268 55.962 54.840 -0.244 0.000 0.747 36 L CB -0.580 41.152 42.059 -0.545 0.000 0.896 36 L HN 0.254 nan 8.230 nan 0.000 0.432 37 R N 0.726 121.204 120.500 -0.036 0.000 2.139 37 R HA -0.199 4.141 4.340 0.000 0.000 0.243 37 R C 2.002 178.367 176.300 0.108 0.000 1.145 37 R CA 1.545 57.736 56.100 0.153 0.000 0.976 37 R CB -0.227 30.146 30.300 0.120 0.000 0.866 37 R HN 0.414 nan 8.270 nan 0.000 0.449 38 I N 0.442 121.040 120.570 0.047 0.000 3.226 38 I HA -0.157 4.013 4.170 0.000 0.000 0.277 38 I C 1.522 177.713 176.117 0.123 0.000 1.243 38 I CA -0.090 61.250 61.300 0.066 0.000 1.459 38 I CB -0.009 38.009 38.000 0.030 0.000 1.093 38 I HN 0.132 nan 8.210 nan 0.000 0.453 39 L N 1.165 122.456 121.223 0.115 0.000 2.005 39 L HA -0.096 4.244 4.340 0.000 0.000 0.207 39 L C 2.868 179.882 176.870 0.240 0.000 1.072 39 L CA 2.256 57.225 54.840 0.214 0.000 0.744 39 L CB -1.742 40.383 42.059 0.110 0.000 0.895 39 L HN 0.196 nan 8.230 nan 0.000 0.433 40 A N -0.356 122.574 122.820 0.184 0.000 1.858 40 A HA -0.231 4.089 4.320 0.000 0.000 0.216 40 A C 2.464 180.105 177.584 0.096 0.000 1.190 40 A CA 1.599 53.724 52.037 0.148 0.000 0.617 40 A CB -0.638 18.465 19.000 0.171 0.000 0.827 40 A HN 0.380 nan 8.150 nan 0.000 0.443 41 R N -0.350 120.210 120.500 0.099 0.000 2.249 41 R HA -0.131 4.209 4.340 0.000 0.000 0.230 41 R C 0.488 176.816 176.300 0.048 0.000 1.121 41 R CA 1.593 57.732 56.100 0.065 0.000 0.997 41 R CB -0.060 30.282 30.300 0.069 0.000 0.867 41 R HN 0.481 nan 8.270 nan 0.000 0.465 42 E N -0.823 119.417 120.200 0.066 0.000 2.526 42 E HA 0.106 4.456 4.350 0.000 0.000 0.208 42 E C 0.244 176.760 176.600 -0.140 0.000 0.997 42 E CA 0.542 56.954 56.400 0.020 0.000 0.961 42 E CB 1.221 31.001 29.700 0.132 0.000 1.030 42 E HN 0.494 nan 8.360 nan 0.000 0.483 43 G N 1.596 110.343 108.800 -0.089 0.000 2.341 43 G HA2 -0.265 3.695 3.960 0.000 0.000 0.278 43 G HA3 -0.265 3.695 3.960 0.000 0.000 0.278 43 G C 0.114 174.826 174.900 -0.314 0.000 1.111 43 G CA -0.016 44.986 45.100 -0.163 0.000 0.982 43 G HN 0.239 nan 8.290 nan 0.000 0.502 44 F N -0.443 119.517 119.950 0.017 0.000 2.706 44 F HA 0.432 4.959 4.527 0.000 0.000 0.308 44 F C 1.459 177.238 175.800 -0.035 0.000 1.095 44 F CA 0.402 58.394 58.000 -0.013 0.000 1.244 44 F CB 0.401 39.391 39.000 -0.017 0.000 1.063 44 F HN 0.458 nan 8.300 nan 0.000 0.582 45 I N -4.307 116.350 120.570 0.144 0.000 3.263 45 I HA 0.363 4.533 4.170 0.000 0.000 0.314 45 I C 0.400 176.581 176.117 0.107 0.000 1.269 45 I CA -1.082 60.286 61.300 0.113 0.000 0.942 45 I CB 1.937 40.022 38.000 0.141 0.000 1.305 45 I HN -0.340 nan 8.210 nan 0.000 0.474 46 K N 1.063 121.542 120.400 0.132 0.000 2.076 46 K HA 0.405 4.725 4.320 0.000 0.000 0.204 46 K C 0.813 177.479 176.600 0.109 0.000 1.051 46 K CA 1.141 57.490 56.287 0.103 0.000 0.949 46 K CB -0.031 32.529 32.500 0.100 0.000 0.726 46 K HN 0.948 nan 8.250 nan 0.000 0.443 47 G N -0.467 108.462 108.800 0.214 0.000 2.441 47 G HA2 0.198 4.158 3.960 0.000 0.000 0.222 47 G HA3 0.198 4.158 3.960 0.000 0.000 0.222 47 G C -2.006 173.145 174.900 0.418 0.000 1.254 47 G CA -0.514 44.717 45.100 0.219 0.000 0.959 47 G HN 0.226 nan 8.290 nan 0.000 0.474 48 Y N -0.816 119.634 120.300 0.250 0.000 2.620 48 Y HA 0.762 5.312 4.550 0.000 0.000 0.331 48 Y C -0.910 175.116 175.900 0.210 0.000 1.173 48 Y CA -0.676 57.558 58.100 0.223 0.000 1.076 48 Y CB 0.935 39.441 38.460 0.078 0.000 1.336 48 Y HN 1.046 nan 8.280 nan 0.000 0.459 49 E N 1.404 121.794 120.200 0.317 0.000 2.416 49 E HA 0.654 5.004 4.350 0.000 0.000 0.273 49 E C -1.279 175.462 176.600 0.234 0.000 0.935 49 E CA -1.554 54.967 56.400 0.202 0.000 0.784 49 E CB 2.128 31.922 29.700 0.158 0.000 1.301 49 E HN 0.723 nan 8.360 nan 0.000 0.454 50 R N 0.138 120.748 120.500 0.182 0.000 2.774 50 R HA 0.383 4.723 4.340 0.000 0.000 0.269 50 R C 0.450 176.825 176.300 0.126 0.000 1.068 50 R CA 0.144 56.334 56.100 0.150 0.000 1.180 50 R CB 0.430 30.801 30.300 0.117 0.000 1.077 50 R HN 0.551 nan 8.270 nan 0.000 0.513 51 V N -3.540 116.445 119.914 0.119 0.000 5.000 51 V HA 0.577 4.697 4.120 0.000 0.000 0.311 51 V C -0.978 175.162 176.094 0.076 0.000 1.608 51 V CA -0.684 61.668 62.300 0.088 0.000 0.814 51 V CB 1.586 33.450 31.823 0.070 0.000 1.241 51 V HN 0.763 nan 8.190 nan 0.000 0.451 52 D N -1.567 118.853 120.400 0.033 0.000 2.842 52 D HA 0.383 5.023 4.640 0.000 0.000 0.248 52 D C -1.942 174.297 176.300 -0.103 0.000 1.140 52 D CA -0.025 53.976 54.000 0.003 0.000 0.728 52 D CB 2.356 43.168 40.800 0.020 0.000 1.595 52 D HN 0.581 nan 8.370 nan 0.000 0.450 53 V N 2.750 122.562 119.914 -0.170 0.000 2.468 53 V HA 0.316 4.436 4.120 0.000 0.000 0.256 53 V C -0.516 175.511 176.094 -0.112 0.000 0.998 53 V CA -0.513 61.667 62.300 -0.201 0.000 1.114 53 V CB 0.396 31.990 31.823 -0.381 0.000 1.378 53 V HN 0.670 nan 8.190 nan 0.000 0.573 54 D N 2.246 122.612 120.400 -0.057 0.000 3.118 54 D HA -0.123 4.517 4.640 0.000 0.000 0.249 54 D C 1.157 177.454 176.300 -0.005 0.000 1.031 54 D CA 0.997 54.981 54.000 -0.027 0.000 0.905 54 D CB -0.998 39.784 40.800 -0.030 0.000 1.006 54 D HN 1.031 nan 8.370 nan 0.000 0.425 55 G N 0.874 109.678 108.800 0.007 0.000 2.234 55 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 55 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 55 G C 0.238 175.166 174.900 0.048 0.000 0.987 55 G CA 0.819 45.933 45.100 0.024 0.000 0.625 55 G HN 0.452 nan 8.290 nan 0.000 0.532 56 K N 2.215 122.651 120.400 0.060 0.000 2.334 56 K HA 0.444 4.764 4.320 0.000 0.000 0.265 56 K C -2.608 174.137 176.600 0.241 0.000 1.039 56 K CA -1.928 54.444 56.287 0.142 0.000 0.920 56 K CB 2.185 34.792 32.500 0.179 0.000 1.160 56 K HN 0.110 nan 8.250 nan 0.000 0.451 57 P HA -0.033 nan 4.420 nan 0.000 0.267 57 P C -1.102 176.401 177.300 0.340 0.000 1.205 57 P CA 0.324 63.552 63.100 0.213 0.000 0.765 57 P CB 0.389 32.153 31.700 0.106 0.000 0.828 58 Y N 1.197 121.502 120.300 0.008 0.000 2.790 58 Y HA 0.518 5.068 4.550 0.000 0.000 0.323 58 Y C 0.147 176.049 175.900 0.004 0.000 1.230 58 Y CA -1.085 57.013 58.100 -0.003 0.000 1.121 58 Y CB 1.378 39.832 38.460 -0.010 0.000 1.328 58 Y HN 0.088 nan 8.280 nan 0.000 0.514 59 L N 2.701 123.996 121.223 0.120 0.000 2.388 59 L HA 0.459 4.799 4.340 0.000 0.000 0.267 59 L C -0.498 176.399 176.870 0.046 0.000 0.995 59 L CA -0.821 54.063 54.840 0.075 0.000 0.864 59 L CB 1.215 43.257 42.059 -0.028 0.000 1.216 59 L HN 0.415 nan 8.230 nan 0.000 0.430 60 R N 2.532 123.048 120.500 0.026 0.000 2.399 60 R HA 0.194 4.534 4.340 0.000 0.000 0.324 60 R C -0.668 175.449 176.300 -0.305 0.000 1.030 60 R CA -0.092 55.897 56.100 -0.186 0.000 0.984 60 R CB 0.818 30.984 30.300 -0.223 0.000 0.961 60 R HN 0.268 nan 8.270 nan 0.000 0.433 61 V N 6.516 126.255 119.914 -0.291 0.000 2.313 61 V HA 0.195 4.315 4.120 0.000 0.000 0.278 61 V C -0.523 175.455 176.094 -0.192 0.000 1.017 61 V CA -0.815 61.402 62.300 -0.138 0.000 0.823 61 V CB 0.670 32.471 31.823 -0.037 0.000 1.010 61 V HN 0.511 nan 8.190 nan 0.000 0.443 62 Y N 4.978 125.345 120.300 0.111 0.000 2.436 62 Y HA 0.357 4.907 4.550 0.000 0.000 0.343 62 Y C 0.659 176.618 175.900 0.098 0.000 1.008 62 Y CA -0.786 57.375 58.100 0.102 0.000 1.241 62 Y CB 0.330 38.840 38.460 0.085 0.000 1.153 62 Y HN 0.350 nan 8.280 nan 0.000 0.521 63 L N 3.101 124.456 121.223 0.220 0.000 2.416 63 L HA 0.287 4.627 4.340 0.000 0.000 0.212 63 L C 0.180 177.100 176.870 0.084 0.000 1.200 63 L CA -0.156 54.734 54.840 0.084 0.000 0.841 63 L CB 0.285 42.368 42.059 0.040 0.000 1.299 63 L HN 0.641 nan 8.230 nan 0.000 0.538 64 K N -0.753 119.528 120.400 -0.198 0.000 2.542 64 K HA 0.511 4.831 4.320 0.000 0.000 0.259 64 K C -1.911 174.507 176.600 -0.303 0.000 0.932 64 K CA -0.502 55.755 56.287 -0.051 0.000 0.820 64 K CB 1.972 34.475 32.500 0.006 0.000 1.345 64 K HN 0.310 nan 8.250 nan 0.000 0.432 65 Y N -0.453 119.884 120.300 0.061 0.000 2.677 65 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 65 Y C 0.705 176.611 175.900 0.009 0.000 1.154 65 Y CA -0.862 57.269 58.100 0.051 0.000 1.070 65 Y CB 0.974 39.482 38.460 0.079 0.000 1.294 65 Y HN 0.680 nan 8.280 nan 0.000 0.475 66 G N 0.364 109.267 108.800 0.171 0.000 2.535 66 G HA2 0.522 4.482 3.960 0.000 0.000 0.282 66 G HA3 0.522 4.482 3.960 0.000 0.000 0.282 66 G C -2.638 172.286 174.900 0.040 0.000 1.350 66 G CA -1.410 43.740 45.100 0.083 0.000 1.039 66 G HN 0.403 nan 8.290 nan 0.000 0.509 67 P HA 0.261 nan 4.420 nan 0.000 0.292 67 P C -0.090 177.197 177.300 -0.022 0.000 1.287 67 P CA -0.661 62.438 63.100 -0.001 0.000 0.800 67 P CB 1.270 32.975 31.700 0.008 0.000 0.945 68 R N 2.822 123.294 120.500 -0.046 0.000 2.644 68 R HA -0.034 4.306 4.340 0.000 0.000 0.265 68 R C 0.246 176.527 176.300 -0.031 0.000 0.985 68 R CA 0.681 56.745 56.100 -0.060 0.000 1.097 68 R CB 0.316 30.580 30.300 -0.061 0.000 0.931 68 R HN 0.520 nan 8.270 nan 0.000 0.419 69 R N 1.550 122.033 120.500 -0.029 0.000 2.856 69 R HA 0.295 4.635 4.340 0.000 0.000 0.258 69 R C -0.476 175.820 176.300 -0.006 0.000 1.066 69 R CA -0.993 55.103 56.100 -0.008 0.000 1.045 69 R CB 1.179 31.482 30.300 0.005 0.000 1.178 69 R HN 0.528 nan 8.270 nan 0.000 0.499 70 Q N 0.052 119.853 119.800 0.002 0.000 2.195 70 Q HA 0.478 4.818 4.340 0.000 0.000 0.250 70 Q C 0.438 176.442 176.000 0.007 0.000 0.988 70 Q CA -0.119 55.685 55.803 0.002 0.000 0.911 70 Q CB 1.646 30.386 28.738 0.004 0.000 1.258 70 Q HN 0.830 nan 8.270 nan 0.000 0.475 71 G N 0.923 109.727 108.800 0.006 0.000 2.741 71 G HA2 -0.174 3.786 3.960 0.000 0.000 0.222 71 G HA3 -0.174 3.786 3.960 0.000 0.000 0.222 71 G C -2.584 172.322 174.900 0.010 0.000 1.364 71 G CA -0.927 44.178 45.100 0.009 0.000 0.866 71 G HN 0.475 nan 8.290 nan 0.000 0.555 72 P HA 0.430 nan 4.420 nan 0.000 0.272 72 P C -0.007 177.305 177.300 0.020 0.000 1.230 72 P CA 0.861 63.970 63.100 0.015 0.000 0.788 72 P CB 0.478 32.188 31.700 0.016 0.000 0.949 73 D N 1.212 121.625 120.400 0.021 0.000 3.205 73 D HA -0.116 4.524 4.640 0.000 0.000 0.227 73 D C -1.556 174.757 176.300 0.021 0.000 1.171 73 D CA 0.059 54.076 54.000 0.028 0.000 0.929 73 D CB -0.492 40.334 40.800 0.042 0.000 0.900 73 D HN 0.256 nan 8.370 nan 0.000 0.404 74 P HA 0.017 nan 4.420 nan 0.000 0.253 74 P C -0.117 177.156 177.300 -0.045 0.000 1.508 74 P CA 0.002 63.094 63.100 -0.014 0.000 0.883 74 P CB 0.028 31.716 31.700 -0.020 0.000 1.519 75 R N 1.848 122.327 120.500 -0.035 0.000 2.543 75 R HA 0.248 4.588 4.340 0.000 0.000 0.277 75 R C -1.914 174.307 176.300 -0.131 0.000 1.074 75 R CA -1.679 54.346 56.100 -0.124 0.000 1.076 75 R CB -0.502 29.813 30.300 0.024 0.000 0.993 75 R HN 0.187 nan 8.270 nan 0.000 0.459 76 P HA -0.063 nan 4.420 nan 0.000 0.271 76 P C -0.408 176.906 177.300 0.024 0.000 1.233 76 P CA -0.116 62.904 63.100 -0.133 0.000 0.789 76 P CB 0.537 32.121 31.700 -0.194 0.000 0.951 77 E N 0.384 120.628 120.200 0.074 0.000 2.410 77 E HA 0.000 4.350 4.350 0.000 0.000 0.255 77 E C -0.237 176.449 176.600 0.144 0.000 1.194 77 E CA -0.044 56.435 56.400 0.132 0.000 0.955 77 E CB 0.323 30.101 29.700 0.131 0.000 0.988 77 E HN 0.242 nan 8.360 nan 0.000 0.461 78 Q N 1.504 121.340 119.800 0.060 0.000 2.282 78 Q HA 0.191 4.531 4.340 0.000 0.000 0.260 78 Q C 0.584 176.366 176.000 -0.363 0.000 0.964 78 Q CA -0.475 55.292 55.803 -0.060 0.000 0.880 78 Q CB 2.032 30.723 28.738 -0.078 0.000 1.286 78 Q HN 0.519 nan 8.270 nan 0.000 0.445 79 V N 2.117 121.910 119.914 -0.203 0.000 2.358 79 V HA -0.108 4.012 4.120 0.000 0.000 0.246 79 V C 1.033 177.089 176.094 -0.063 0.000 1.047 79 V CA 1.453 63.677 62.300 -0.128 0.000 1.035 79 V CB 0.086 31.878 31.823 -0.052 0.000 0.658 79 V HN 0.619 nan 8.190 nan 0.000 0.452 80 I N 0.110 120.601 120.570 -0.131 0.000 2.388 80 I HA 0.241 4.412 4.170 0.000 0.000 0.281 80 I C 0.816 176.817 176.117 -0.194 0.000 1.046 80 I CA -0.314 60.933 61.300 -0.089 0.000 1.187 80 I CB 1.099 39.005 38.000 -0.157 0.000 1.351 80 I HN 0.329 nan 8.210 nan 0.000 0.472 81 H N 2.871 121.925 119.070 -0.027 0.000 2.482 81 H HA 0.087 4.643 4.556 0.000 0.000 0.286 81 H C 0.147 175.319 175.328 -0.262 0.000 1.017 81 H CA 0.467 56.477 56.048 -0.064 0.000 1.322 81 H CB -0.061 29.744 29.762 0.072 0.000 1.426 81 H HN 0.575 nan 8.280 nan 0.000 0.546 82 H N -0.570 118.196 119.070 -0.506 0.000 3.042 82 H HA 0.416 4.972 4.556 0.000 0.000 0.345 82 H C -1.754 173.132 175.328 -0.736 0.000 1.052 82 H CA -0.891 54.653 56.048 -0.841 0.000 1.311 82 H CB 1.187 29.859 29.762 -1.816 0.000 1.810 82 H HN 0.185 nan 8.280 nan 0.000 0.505 83 I N 5.940 125.960 120.570 -0.917 0.000 2.563 83 I HA 0.411 4.581 4.170 0.000 0.000 0.281 83 I C -1.811 173.941 176.117 -0.608 0.000 1.110 83 I CA -0.442 60.465 61.300 -0.655 0.000 1.073 83 I CB 0.454 38.190 38.000 -0.440 0.000 1.215 83 I HN 0.667 nan 8.210 nan 0.000 0.460 84 R N 6.688 126.863 120.500 -0.541 0.000 2.628 84 R HA 0.503 4.843 4.340 0.000 0.000 0.288 84 R C -0.890 175.329 176.300 -0.135 0.000 0.980 84 R CA -0.830 55.084 56.100 -0.311 0.000 0.891 84 R CB 2.162 32.306 30.300 -0.259 0.000 1.188 84 R HN 0.708 nan 8.270 nan 0.000 0.450 85 R N 4.494 124.935 120.500 -0.098 0.000 2.490 85 R HA 0.121 4.461 4.340 0.000 0.000 0.280 85 R C 0.660 176.950 176.300 -0.017 0.000 1.077 85 R CA -0.369 55.699 56.100 -0.053 0.000 1.065 85 R CB 0.590 30.860 30.300 -0.050 0.000 1.003 85 R HN 0.547 nan 8.270 nan 0.000 0.470 86 I N 1.263 121.834 120.570 0.001 0.000 3.691 86 I HA -0.063 4.107 4.170 0.000 0.000 0.226 86 I C 0.832 176.945 176.117 -0.006 0.000 1.020 86 I CA 0.616 61.923 61.300 0.011 0.000 1.479 86 I CB -1.039 36.978 38.000 0.028 0.000 1.350 86 I HN 0.601 nan 8.210 nan 0.000 0.438 87 S N 2.286 117.983 115.700 -0.005 0.000 2.596 87 S HA -0.038 4.432 4.470 0.000 0.000 0.298 87 S C 0.042 174.627 174.600 -0.026 0.000 1.255 87 S CA 0.240 58.420 58.200 -0.034 0.000 1.083 87 S CB -0.199 62.989 63.200 -0.019 0.000 0.837 87 S HN 0.206 nan 8.310 nan 0.000 0.499 88 K N 4.492 124.865 120.400 -0.045 0.000 2.258 88 K HA 0.450 4.770 4.320 0.000 0.000 0.236 88 K C -1.667 174.908 176.600 -0.041 0.000 1.008 88 K CA -2.466 53.800 56.287 -0.034 0.000 0.869 88 K CB 1.257 33.736 32.500 -0.034 0.000 1.171 88 K HN 0.335 nan 8.250 nan 0.000 0.447 89 P HA -0.062 nan 4.420 nan 0.000 0.226 89 P C 0.648 177.928 177.300 -0.033 0.000 1.153 89 P CA 0.942 64.026 63.100 -0.027 0.000 0.777 89 P CB 0.268 31.956 31.700 -0.020 0.000 0.794 90 G N -0.870 107.908 108.800 -0.036 0.000 3.126 90 G HA2 0.032 3.992 3.960 0.000 0.000 0.224 90 G HA3 0.032 3.992 3.960 0.000 0.000 0.224 90 G C 0.684 175.555 174.900 -0.048 0.000 1.142 90 G CA -0.180 44.898 45.100 -0.036 0.000 0.759 90 G HN 0.183 nan 8.290 nan 0.000 0.550 91 R N 0.744 121.204 120.500 -0.067 0.000 3.207 91 R HA 0.106 4.446 4.340 0.000 0.000 0.238 91 R C -0.800 175.410 176.300 -0.151 0.000 1.724 91 R CA -0.668 55.376 56.100 -0.093 0.000 1.079 91 R CB 0.334 30.591 30.300 -0.072 0.000 1.503 91 R HN -0.001 nan 8.270 nan 0.000 0.471 92 R N 1.660 122.028 120.500 -0.220 0.000 2.538 92 R HA 0.120 4.460 4.340 0.000 0.000 0.282 92 R C -0.057 175.908 176.300 -0.558 0.000 1.009 92 R CA -0.171 55.681 56.100 -0.413 0.000 1.063 92 R CB 0.491 30.450 30.300 -0.569 0.000 0.945 92 R HN 0.205 nan 8.270 nan 0.000 0.414 93 V N 5.660 125.294 119.914 -0.468 0.000 2.250 93 V HA 0.195 4.315 4.120 0.000 0.000 0.268 93 V C -0.702 175.291 176.094 -0.168 0.000 1.043 93 V CA -0.756 61.377 62.300 -0.278 0.000 0.814 93 V CB -0.292 31.468 31.823 -0.106 0.000 1.072 93 V HN 0.464 nan 8.190 nan 0.000 0.451 94 Y N 2.760 123.067 120.300 0.012 0.000 2.316 94 Y HA 0.711 5.261 4.550 0.000 0.000 0.324 94 Y C 0.377 176.285 175.900 0.014 0.000 1.267 94 Y CA -1.399 56.709 58.100 0.013 0.000 1.311 94 Y CB 1.564 40.029 38.460 0.008 0.000 1.267 94 Y HN 0.396 nan 8.280 nan 0.000 0.516 95 V N -0.663 119.368 119.914 0.195 0.000 2.777 95 V HA 0.826 4.946 4.120 0.000 0.000 0.306 95 V C 0.143 176.282 176.094 0.076 0.000 1.112 95 V CA -1.190 61.174 62.300 0.107 0.000 0.917 95 V CB 1.049 32.921 31.823 0.081 0.000 1.018 95 V HN 0.965 nan 8.190 nan 0.000 0.426 96 G N 1.142 109.976 108.800 0.056 0.000 2.684 96 G HA2 0.357 4.317 3.960 0.000 0.000 0.255 96 G HA3 0.357 4.317 3.960 0.000 0.000 0.255 96 G C 0.882 175.802 174.900 0.033 0.000 1.219 96 G CA 0.262 45.383 45.100 0.036 0.000 0.901 96 G HN 1.187 nan 8.290 nan 0.000 0.548 97 V N -0.130 119.798 119.914 0.024 0.000 2.358 97 V HA -0.071 4.049 4.120 0.000 0.000 0.246 97 V C 2.573 178.680 176.094 0.022 0.000 1.047 97 V CA 2.302 64.615 62.300 0.023 0.000 1.035 97 V CB -0.471 31.362 31.823 0.017 0.000 0.658 97 V HN 0.748 nan 8.190 nan 0.000 0.452 98 K N -0.134 120.277 120.400 0.019 0.000 2.504 98 K HA -0.027 4.293 4.320 0.000 0.000 0.195 98 K C 1.675 178.286 176.600 0.018 0.000 1.036 98 K CA 1.096 57.392 56.287 0.017 0.000 0.984 98 K CB -0.020 32.488 32.500 0.013 0.000 0.788 98 K HN 0.595 nan 8.250 nan 0.000 0.488 99 E N 0.716 120.930 120.200 0.024 0.000 2.447 99 E HA 0.078 4.428 4.350 0.000 0.000 0.195 99 E C 0.002 176.619 176.600 0.029 0.000 1.028 99 E CA -0.149 56.266 56.400 0.026 0.000 0.876 99 E CB 0.236 29.956 29.700 0.032 0.000 0.885 99 E HN 0.251 nan 8.360 nan 0.000 0.500 100 I N 3.450 124.038 120.570 0.030 0.000 2.683 100 I HA 0.010 4.180 4.170 0.000 0.000 0.286 100 I C -1.988 174.147 176.117 0.030 0.000 1.175 100 I CA -1.616 59.705 61.300 0.035 0.000 1.429 100 I CB -0.208 37.814 38.000 0.036 0.000 1.371 100 I HN -0.208 nan 8.210 nan 0.000 0.569 101 P HA 0.205 nan 4.420 nan 0.000 0.272 101 P C -0.953 176.362 177.300 0.025 0.000 1.240 101 P CA -0.426 62.692 63.100 0.029 0.000 0.791 101 P CB 0.505 32.229 31.700 0.039 0.000 0.978 102 R N 0.225 120.732 120.500 0.012 0.000 2.724 102 R HA 0.289 4.630 4.340 0.000 0.000 0.284 102 R C -0.957 175.334 176.300 -0.015 0.000 1.481 102 R CA -0.503 55.598 56.100 0.002 0.000 1.652 102 R CB -0.388 29.907 30.300 -0.010 0.000 1.175 102 R HN 0.106 nan 8.270 nan 0.000 0.613 103 V N 2.184 122.103 119.914 0.008 0.000 2.621 103 V HA -0.151 3.969 4.120 0.000 0.000 0.300 103 V C 1.280 177.309 176.094 -0.108 0.000 1.031 103 V CA 0.304 62.597 62.300 -0.011 0.000 1.210 103 V CB -0.272 31.605 31.823 0.090 0.000 0.864 103 V HN 0.776 nan 8.190 nan 0.000 0.477 104 R N 3.041 123.398 120.500 -0.238 0.000 3.863 104 R HA -0.213 4.127 4.340 0.000 0.000 0.313 104 R C 0.605 176.774 176.300 -0.218 0.000 1.202 104 R CA 1.078 56.954 56.100 -0.373 0.000 0.852 104 R CB -1.315 28.608 30.300 -0.628 0.000 1.292 104 R HN 0.870 nan 8.270 nan 0.000 0.519 105 R N -2.522 117.899 120.500 -0.132 0.000 3.125 105 R HA -0.153 4.187 4.340 0.000 0.000 0.258 105 R C 1.045 177.312 176.300 -0.055 0.000 0.968 105 R CA 1.522 57.571 56.100 -0.084 0.000 0.656 105 R CB -2.181 28.064 30.300 -0.091 0.000 1.251 105 R HN 1.074 nan 8.270 nan 0.000 0.428 106 G N -0.306 108.477 108.800 -0.029 0.000 2.382 106 G HA2 -0.413 3.547 3.960 0.000 0.000 0.259 106 G HA3 -0.413 3.547 3.960 0.000 0.000 0.259 106 G C 1.073 175.987 174.900 0.022 0.000 1.009 106 G CA 0.583 45.685 45.100 0.002 0.000 0.625 106 G HN 0.403 nan 8.290 nan 0.000 0.541 107 L N 0.631 121.854 121.223 0.000 0.000 2.275 107 L HA 0.255 4.595 4.340 0.000 0.000 0.215 107 L C 1.901 178.860 176.870 0.148 0.000 1.119 107 L CA 1.072 55.934 54.840 0.037 0.000 0.790 107 L CB -0.843 41.204 42.059 -0.021 0.000 0.919 107 L HN 0.489 nan 8.230 nan 0.000 0.443 108 G N -0.555 108.337 108.800 0.154 0.000 2.932 108 G HA2 0.618 4.578 3.960 0.000 0.000 0.283 108 G HA3 0.618 4.578 3.960 0.000 0.000 0.283 108 G C -1.321 173.742 174.900 0.273 0.000 1.336 108 G CA -0.451 44.846 45.100 0.328 0.000 1.056 108 G HN -0.055 nan 8.290 nan 0.000 0.522 109 I N -0.558 120.190 120.570 0.297 0.000 2.608 109 I HA 0.640 4.810 4.170 0.000 0.000 0.295 109 I C -0.388 175.813 176.117 0.141 0.000 1.049 109 I CA -1.332 60.091 61.300 0.205 0.000 1.063 109 I CB 2.207 40.353 38.000 0.244 0.000 1.248 109 I HN 0.550 nan 8.210 nan 0.000 0.424 110 A N 8.776 131.659 122.820 0.105 0.000 2.937 110 A HA 0.498 4.818 4.320 0.000 0.000 0.338 110 A C -0.033 177.587 177.584 0.060 0.000 1.273 110 A CA -0.565 51.520 52.037 0.081 0.000 0.937 110 A CB -0.483 18.564 19.000 0.077 0.000 1.133 110 A HN 0.646 nan 8.150 nan 0.000 0.491 111 I N 1.351 121.945 120.570 0.040 0.000 2.932 111 I HA 0.165 4.335 4.170 0.000 0.000 0.295 111 I C -0.080 176.057 176.117 0.034 0.000 1.227 111 I CA 0.462 61.774 61.300 0.021 0.000 1.429 111 I CB 0.330 38.314 38.000 -0.026 0.000 1.339 111 I HN 0.606 nan 8.210 nan 0.000 0.589 112 L N 2.955 124.204 121.223 0.044 0.000 2.795 112 L HA 0.386 4.726 4.340 0.000 0.000 0.260 112 L C -0.467 176.461 176.870 0.096 0.000 0.935 112 L CA -0.411 54.475 54.840 0.076 0.000 0.985 112 L CB 1.302 43.407 42.059 0.077 0.000 1.433 112 L HN 0.478 nan 8.230 nan 0.000 0.447 113 S N 1.811 117.602 115.700 0.151 0.000 2.563 113 S HA 0.679 5.149 4.470 0.000 0.000 0.284 113 S C 0.293 174.952 174.600 0.098 0.000 1.331 113 S CA 0.823 59.127 58.200 0.174 0.000 1.047 113 S CB 0.184 63.546 63.200 0.270 0.000 0.859 113 S HN 1.375 nan 8.310 nan 0.000 0.514 114 T N 0.000 114.598 114.554 0.072 0.000 2.787 114 T HA 0.417 4.767 4.350 0.000 0.000 0.297 114 T C 1.037 175.745 174.700 0.014 0.000 1.221 114 T CA -0.108 62.011 62.100 0.031 0.000 1.006 114 T CB 0.730 69.616 68.868 0.030 0.000 1.328 114 T HN 0.692 nan 8.240 nan 0.000 0.509 115 S N -0.123 115.573 115.700 -0.007 0.000 2.493 115 S HA -0.011 4.459 4.470 0.000 0.000 0.243 115 S C 0.906 175.506 174.600 0.001 0.000 0.991 115 S CA 0.661 58.853 58.200 -0.013 0.000 0.957 115 S CB -0.613 62.574 63.200 -0.022 0.000 0.756 115 S HN 0.747 nan 8.310 nan 0.000 0.521 116 K N 0.940 121.348 120.400 0.013 0.000 2.860 116 K HA 0.441 4.761 4.320 0.000 0.000 0.204 116 K C 0.159 176.776 176.600 0.029 0.000 1.127 116 K CA 0.104 56.402 56.287 0.018 0.000 1.050 116 K CB 0.893 33.401 32.500 0.014 0.000 0.745 116 K HN 0.433 nan 8.250 nan 0.000 0.459 117 G N 0.253 109.078 108.800 0.041 0.000 2.619 117 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 117 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 117 G C -0.618 174.321 174.900 0.063 0.000 1.256 117 G CA -1.164 43.970 45.100 0.056 0.000 0.826 117 G HN -0.043 nan 8.290 nan 0.000 0.619 118 V N 2.597 122.554 119.914 0.071 0.000 2.400 118 V HA 0.291 4.411 4.120 0.000 0.000 0.263 118 V C 1.480 177.596 176.094 0.036 0.000 1.026 118 V CA 0.350 62.684 62.300 0.057 0.000 1.077 118 V CB -0.722 31.107 31.823 0.010 0.000 1.054 118 V HN 0.607 nan 8.190 nan 0.000 0.477 119 L N 4.227 125.475 121.223 0.042 0.000 2.970 119 L HA 0.792 5.132 4.340 0.000 0.000 0.214 119 L C 0.737 177.632 176.870 0.041 0.000 1.317 119 L CA -0.493 54.370 54.840 0.039 0.000 1.187 119 L CB 1.310 43.392 42.059 0.038 0.000 2.155 119 L HN 0.660 nan 8.230 nan 0.000 0.554 120 T N -4.521 110.061 114.554 0.045 0.000 2.754 120 T HA 0.175 4.525 4.350 0.000 0.000 0.296 120 T C 0.117 174.849 174.700 0.052 0.000 1.205 120 T CA -0.198 61.934 62.100 0.053 0.000 1.009 120 T CB 1.299 70.206 68.868 0.065 0.000 1.368 120 T HN 0.638 nan 8.240 nan 0.000 0.509 121 D N 0.835 121.270 120.400 0.058 0.000 2.116 121 D HA -0.186 4.454 4.640 0.000 0.000 0.193 121 D C 1.811 178.136 176.300 0.042 0.000 0.998 121 D CA 1.416 55.447 54.000 0.051 0.000 0.836 121 D CB -0.312 40.521 40.800 0.056 0.000 0.951 121 D HN 0.610 nan 8.370 nan 0.000 0.449 122 R N 0.276 120.802 120.500 0.044 0.000 2.062 122 R HA 0.055 4.395 4.340 0.000 0.000 0.226 122 R C 2.587 178.907 176.300 0.033 0.000 1.125 122 R CA 1.007 57.128 56.100 0.035 0.000 0.966 122 R CB -0.121 30.201 30.300 0.036 0.000 0.861 122 R HN 0.306 nan 8.270 nan 0.000 0.433 123 E N 0.630 120.852 120.200 0.037 0.000 2.058 123 E HA -0.218 4.132 4.350 0.000 0.000 0.194 123 E C 1.981 178.599 176.600 0.030 0.000 0.997 123 E CA 1.465 57.885 56.400 0.033 0.000 0.801 123 E CB -0.109 29.613 29.700 0.037 0.000 0.746 123 E HN 0.353 nan 8.360 nan 0.000 0.450 124 A N 1.264 124.104 122.820 0.032 0.000 1.930 124 A HA -0.120 4.200 4.320 0.000 0.000 0.215 124 A C 2.076 179.675 177.584 0.025 0.000 1.176 124 A CA 1.045 53.099 52.037 0.030 0.000 0.632 124 A CB -0.354 18.666 19.000 0.034 0.000 0.819 124 A HN 0.059 nan 8.150 nan 0.000 0.445 125 R N -0.106 120.409 120.500 0.026 0.000 2.159 125 R HA -0.171 4.169 4.340 0.000 0.000 0.237 125 R C 2.116 178.427 176.300 0.018 0.000 1.131 125 R CA 1.932 58.044 56.100 0.022 0.000 0.982 125 R CB -0.170 30.143 30.300 0.022 0.000 0.868 125 R HN 0.575 nan 8.270 nan 0.000 0.453 126 K N -0.075 120.337 120.400 0.019 0.000 1.991 126 K HA -0.042 4.278 4.320 0.000 0.000 0.208 126 K C 1.801 178.410 176.600 0.015 0.000 1.038 126 K CA 0.642 56.938 56.287 0.016 0.000 0.943 126 K CB -0.041 32.469 32.500 0.017 0.000 0.736 126 K HN 0.092 nan 8.250 nan 0.000 0.440 127 L N 1.318 122.551 121.223 0.017 0.000 2.450 127 L HA -0.088 4.252 4.340 0.000 0.000 0.225 127 L C 0.698 177.576 176.870 0.013 0.000 1.145 127 L CA 1.937 56.786 54.840 0.015 0.000 0.801 127 L CB -1.716 40.353 42.059 0.017 0.000 0.924 127 L HN 0.724 nan 8.230 nan 0.000 0.447 128 G N 0.403 109.212 108.800 0.014 0.000 2.370 128 G HA2 -0.141 3.819 3.960 0.000 0.000 0.295 128 G HA3 -0.141 3.819 3.960 0.000 0.000 0.295 128 G C 0.090 174.997 174.900 0.012 0.000 1.045 128 G CA 0.522 45.630 45.100 0.013 0.000 1.199 128 G HN 0.502 nan 8.290 nan 0.000 0.513 129 V N -2.067 117.856 119.914 0.015 0.000 3.096 129 V HA 1.104 5.224 4.120 0.000 0.000 0.310 129 V C 0.606 176.711 176.094 0.019 0.000 1.438 129 V CA -0.058 62.250 62.300 0.013 0.000 1.042 129 V CB 1.476 33.305 31.823 0.011 0.000 1.069 129 V HN 1.948 nan 8.190 nan 0.000 0.470 130 G N -2.447 106.363 108.800 0.016 0.000 2.682 130 G HA2 0.977 4.937 3.960 0.000 0.000 0.303 130 G HA3 0.977 4.937 3.960 0.000 0.000 0.303 130 G C -0.285 174.626 174.900 0.018 0.000 1.341 130 G CA -0.003 45.112 45.100 0.026 0.000 0.784 130 G HN 2.343 nan 8.290 nan 0.000 0.497 131 G N -1.354 107.468 108.800 0.036 0.000 2.350 131 G HA2 0.351 4.311 3.960 0.000 0.000 0.276 131 G HA3 0.351 4.311 3.960 0.000 0.000 0.276 131 G C -1.095 173.883 174.900 0.130 0.000 1.313 131 G CA -0.127 44.986 45.100 0.022 0.000 0.903 131 G HN 0.765 nan 8.290 nan 0.000 0.490 132 E N 0.765 121.068 120.200 0.171 0.000 2.059 132 E HA 0.138 4.488 4.350 0.000 0.000 0.262 132 E C 0.644 177.362 176.600 0.196 0.000 1.230 132 E CA -0.374 56.225 56.400 0.333 0.000 0.951 132 E CB -0.050 29.866 29.700 0.360 0.000 1.038 132 E HN 0.475 nan 8.360 nan 0.000 0.425 133 L N 7.105 128.424 121.223 0.159 0.000 2.827 133 L HA -0.120 4.220 4.340 0.000 0.000 0.280 133 L C 0.914 177.835 176.870 0.086 0.000 1.122 133 L CA -0.359 54.542 54.840 0.102 0.000 1.044 133 L CB 0.120 42.226 42.059 0.079 0.000 1.402 133 L HN 0.777 nan 8.230 nan 0.000 0.467 134 I N 3.949 124.572 120.570 0.089 0.000 2.252 134 I HA -0.125 4.045 4.170 0.000 0.000 0.245 134 I C 1.074 177.209 176.117 0.031 0.000 1.102 134 I CA 1.100 62.447 61.300 0.079 0.000 1.385 134 I CB -0.883 37.168 38.000 0.086 0.000 1.064 134 I HN 0.840 nan 8.210 nan 0.000 0.414 135 C N -0.452 118.859 119.300 0.019 0.000 3.176 135 C HA 0.488 4.948 4.460 0.000 0.000 0.343 135 C C -0.864 174.137 174.990 0.019 0.000 1.332 135 C CA -1.161 57.858 59.018 0.000 0.000 1.200 135 C CB 1.063 28.773 27.740 -0.050 0.000 1.440 135 C HN 0.514 nan 8.230 nan 0.000 0.458 136 E N 1.324 121.547 120.200 0.039 0.000 2.158 136 E HA 0.752 5.102 4.350 0.000 0.000 0.271 136 E C -1.094 175.543 176.600 0.063 0.000 0.911 136 E CA -0.690 55.781 56.400 0.119 0.000 0.767 136 E CB 1.906 31.747 29.700 0.235 0.000 1.120 136 E HN 0.797 nan 8.360 nan 0.000 0.405 137 V N 4.014 123.963 119.914 0.059 0.000 2.735 137 V HA 0.622 4.742 4.120 0.000 0.000 0.310 137 V C -0.406 175.758 176.094 0.116 0.000 1.061 137 V CA -0.720 61.475 62.300 -0.174 0.000 0.913 137 V CB 0.892 32.422 31.823 -0.490 0.000 1.005 137 V HN 0.872 nan 8.190 nan 0.000 0.428 138 W N 0.000 121.303 121.300 0.005 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.503 57.345 0.264 0.000 1.226 138 W CB 0.000 29.574 29.460 0.190 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535