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 1yev_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 L N 3.232 124.467 121.223 0.019 0.000 2.615 2 L HA 0.245 4.590 4.340 0.008 0.000 0.271 2 L C 0.781 177.663 176.870 0.020 0.000 1.183 2 L CA 0.666 55.526 54.840 0.033 0.000 0.933 2 L CB 0.672 42.767 42.059 0.059 0.000 1.199 2 L HN 0.861 nan 8.230 nan 0.000 0.487 3 S N 3.680 119.389 115.700 0.015 0.000 2.693 3 S HA 0.436 4.911 4.470 0.008 0.000 0.276 3 S C -1.862 172.741 174.600 0.005 0.000 1.192 3 S CA -1.383 56.821 58.200 0.007 0.000 0.994 3 S CB 1.675 64.877 63.200 0.003 0.000 1.012 3 S HN 0.336 nan 8.310 nan 0.000 0.550 4 P HA -0.015 nan 4.420 nan 0.000 0.215 4 P C 1.541 178.838 177.300 -0.006 0.000 1.153 4 P CA 1.907 65.005 63.100 -0.003 0.000 0.853 4 P CB -0.250 31.447 31.700 -0.004 0.000 0.788 5 A N -0.175 122.641 122.820 -0.005 0.000 1.933 5 A HA -0.217 4.108 4.320 0.008 0.000 0.218 5 A C 1.993 179.571 177.584 -0.009 0.000 1.175 5 A CA 1.976 54.009 52.037 -0.008 0.000 0.628 5 A CB -1.385 17.611 19.000 -0.007 0.000 0.814 5 A HN 0.090 nan 8.150 nan 0.000 0.444 6 D N 0.056 120.453 120.400 -0.004 0.000 2.097 6 D HA -0.137 4.508 4.640 0.008 0.000 0.195 6 D C 1.891 178.181 176.300 -0.017 0.000 0.989 6 D CA 1.406 55.406 54.000 -0.001 0.000 0.827 6 D CB -0.309 40.503 40.800 0.020 0.000 0.966 6 D HN 0.481 nan 8.370 nan 0.000 0.456 7 K N 0.085 120.476 120.400 -0.015 0.000 2.103 7 K HA -0.093 4.232 4.320 0.008 0.000 0.207 7 K C 2.146 178.718 176.600 -0.047 0.000 1.048 7 K CA 1.161 57.427 56.287 -0.036 0.000 0.930 7 K CB -0.220 32.270 32.500 -0.018 0.000 0.716 7 K HN 0.098 nan 8.250 nan 0.000 0.444 8 T N 1.369 115.906 114.554 -0.028 0.000 2.770 8 T HA -0.066 4.289 4.350 0.008 0.000 0.263 8 T C 1.584 176.270 174.700 -0.023 0.000 1.039 8 T CA 1.134 63.220 62.100 -0.023 0.000 1.142 8 T CB -0.203 68.656 68.868 -0.014 0.000 0.868 8 T HN 0.185 nan 8.240 nan 0.000 0.435 9 N N 1.044 119.730 118.700 -0.023 0.000 2.104 9 N HA -0.067 4.677 4.740 0.008 0.000 0.190 9 N C 1.908 177.403 175.510 -0.025 0.000 1.024 9 N CA 0.730 53.769 53.050 -0.019 0.000 0.853 9 N CB -0.743 37.732 38.487 -0.020 0.000 1.008 9 N HN 0.189 nan 8.380 nan 0.000 0.424 10 V N 1.537 121.408 119.914 -0.072 0.000 2.427 10 V HA -0.168 3.957 4.120 0.008 0.000 0.248 10 V C 2.114 178.160 176.094 -0.082 0.000 1.051 10 V CA 1.390 63.602 62.300 -0.147 0.000 1.048 10 V CB -0.307 31.275 31.823 -0.402 0.000 0.666 10 V HN 0.317 nan 8.190 nan 0.000 0.456 11 K N 0.405 120.766 120.400 -0.064 0.000 2.026 11 K HA -0.133 4.192 4.320 0.008 0.000 0.208 11 K C 2.331 178.966 176.600 0.058 0.000 1.048 11 K CA 1.531 57.820 56.287 0.003 0.000 0.929 11 K CB -0.430 32.062 32.500 -0.012 0.000 0.713 11 K HN 0.465 nan 8.250 nan 0.000 0.439 12 A N 1.720 124.561 122.820 0.035 0.000 1.858 12 A HA -0.121 4.204 4.320 0.008 0.000 0.216 12 A C 2.438 180.060 177.584 0.063 0.000 1.190 12 A CA 1.907 53.967 52.037 0.040 0.000 0.617 12 A CB -0.835 18.179 19.000 0.024 0.000 0.827 12 A HN 0.332 nan 8.150 nan 0.000 0.443 13 A N -1.670 121.201 122.820 0.084 0.000 1.908 13 A HA -0.214 4.111 4.320 0.008 0.000 0.218 13 A C 2.153 179.820 177.584 0.140 0.000 1.181 13 A CA 1.409 53.516 52.037 0.116 0.000 0.627 13 A CB -0.914 18.176 19.000 0.149 0.000 0.818 13 A HN 0.838 nan 8.150 nan 0.000 0.445 14 W N 0.546 121.839 121.300 -0.011 0.000 2.402 14 W HA -0.079 4.587 4.660 0.010 0.000 0.286 14 W C 1.976 178.500 176.519 0.009 0.000 1.221 14 W CA 1.171 58.515 57.345 -0.001 0.000 1.257 14 W CB -0.152 29.275 29.460 -0.055 0.000 1.120 14 W HN 0.409 nan 8.180 nan 0.000 0.551 15 G N 0.268 109.104 108.800 0.061 0.000 2.650 15 G HA2 -0.182 3.783 3.960 0.008 0.000 0.214 15 G HA3 -0.182 3.783 3.960 0.008 0.000 0.214 15 G C 1.562 176.422 174.900 -0.067 0.000 1.136 15 G CA 0.317 45.413 45.100 -0.008 0.000 0.789 15 G HN 0.015 nan 8.290 nan 0.000 0.536 16 K N 0.283 120.649 120.400 -0.057 0.000 2.186 16 K HA 0.114 4.438 4.320 0.008 0.000 0.202 16 K C 2.551 179.098 176.600 -0.088 0.000 1.052 16 K CA 0.252 56.515 56.287 -0.040 0.000 0.965 16 K CB -0.351 32.157 32.500 0.015 0.000 0.746 16 K HN 0.232 nan 8.250 nan 0.000 0.457 17 V N 0.881 120.668 119.914 -0.212 0.000 2.332 17 V HA -0.217 3.908 4.120 0.008 0.000 0.248 17 V C 1.767 177.648 176.094 -0.355 0.000 1.055 17 V CA 1.803 63.918 62.300 -0.309 0.000 1.038 17 V CB -1.176 30.161 31.823 -0.811 0.000 0.651 17 V HN 0.599 nan 8.190 nan 0.000 0.450 18 G N 0.129 108.717 108.800 -0.354 0.000 2.651 18 G HA2 -0.341 3.623 3.960 0.008 0.000 0.315 18 G HA3 -0.341 3.623 3.960 0.008 0.000 0.315 18 G C 1.004 175.706 174.900 -0.329 0.000 1.258 18 G CA 0.636 45.566 45.100 -0.283 0.000 1.002 18 G HN 1.220 nan 8.290 nan 0.000 0.551 19 A N -0.999 121.592 122.820 -0.381 0.000 2.235 19 A HA 0.260 4.585 4.320 0.008 0.000 0.208 19 A C 1.694 179.017 177.584 -0.436 0.000 1.172 19 A CA 1.710 53.531 52.037 -0.360 0.000 0.786 19 A CB -0.425 18.382 19.000 -0.321 0.000 0.804 19 A HN 0.689 nan 8.150 nan 0.000 0.479 20 H N -0.603 118.211 119.070 -0.426 0.000 2.551 20 H HA 0.225 4.786 4.556 0.008 0.000 0.266 20 H C 2.310 177.141 175.328 -0.828 0.000 0.977 20 H CA 0.524 56.140 56.048 -0.719 0.000 1.163 20 H CB -0.386 28.706 29.762 -1.117 0.000 1.381 20 H HN 0.531 nan 8.280 nan 0.000 0.581 21 A N 1.136 123.678 122.820 -0.464 0.000 1.896 21 A HA -0.248 4.077 4.320 0.008 0.000 0.220 21 A C 2.825 180.342 177.584 -0.111 0.000 1.206 21 A CA 2.140 54.010 52.037 -0.278 0.000 0.647 21 A CB -1.316 17.619 19.000 -0.107 0.000 0.828 21 A HN 0.479 nan 8.150 nan 0.000 0.455 22 G N -0.757 107.987 108.800 -0.093 0.000 2.459 22 G HA2 -0.251 3.714 3.960 0.008 0.000 0.217 22 G HA3 -0.251 3.714 3.960 0.008 0.000 0.217 22 G C 1.397 176.281 174.900 -0.026 0.000 1.183 22 G CA 1.074 46.157 45.100 -0.028 0.000 0.776 22 G HN 0.706 nan 8.290 nan 0.000 0.552 23 E N -0.404 119.744 120.200 -0.087 0.000 2.118 23 E HA -0.167 4.188 4.350 0.008 0.000 0.195 23 E C 2.299 178.932 176.600 0.056 0.000 0.992 23 E CA 1.106 57.480 56.400 -0.044 0.000 0.804 23 E CB -0.227 29.416 29.700 -0.095 0.000 0.741 23 E HN 0.527 nan 8.360 nan 0.000 0.458 24 Y N 0.365 120.590 120.300 -0.125 0.000 2.220 24 Y HA -0.011 4.544 4.550 0.008 0.000 0.291 24 Y C 2.606 178.465 175.900 -0.068 0.000 1.129 24 Y CA 0.901 58.897 58.100 -0.174 0.000 1.161 24 Y CB -1.214 37.123 38.460 -0.206 0.000 0.997 24 Y HN 0.061 nan 8.280 nan 0.000 0.522 25 G N -0.279 108.606 108.800 0.141 0.000 2.418 25 G HA2 -0.200 3.765 3.960 0.008 0.000 0.217 25 G HA3 -0.200 3.765 3.960 0.008 0.000 0.217 25 G C 1.960 176.886 174.900 0.043 0.000 1.158 25 G CA 1.232 46.388 45.100 0.094 0.000 0.771 25 G HN 0.449 nan 8.290 nan 0.000 0.545 26 A N 0.637 123.489 122.820 0.052 0.000 1.873 26 A HA -0.015 4.310 4.320 0.008 0.000 0.215 26 A C 2.135 179.747 177.584 0.047 0.000 1.186 26 A CA 1.995 54.066 52.037 0.057 0.000 0.616 26 A CB -0.535 18.506 19.000 0.069 0.000 0.823 26 A HN 0.462 nan 8.150 nan 0.000 0.442 27 E N -0.104 120.124 120.200 0.048 0.000 2.070 27 E HA -0.207 4.148 4.350 0.008 0.000 0.197 27 E C 2.152 178.745 176.600 -0.012 0.000 1.004 27 E CA 1.282 57.701 56.400 0.032 0.000 0.805 27 E CB -0.281 29.429 29.700 0.017 0.000 0.744 27 E HN 0.538 nan 8.360 nan 0.000 0.451 28 A N 0.892 123.697 122.820 -0.026 0.000 1.940 28 A HA -0.171 4.154 4.320 0.008 0.000 0.219 28 A C 2.209 179.720 177.584 -0.120 0.000 1.176 28 A CA 1.205 53.211 52.037 -0.052 0.000 0.631 28 A CB -0.620 18.368 19.000 -0.020 0.000 0.814 28 A HN 0.315 nan 8.150 nan 0.000 0.446 29 L N -1.000 120.131 121.223 -0.153 0.000 2.017 29 L HA -0.206 4.139 4.340 0.008 0.000 0.208 29 L C 2.711 179.314 176.870 -0.444 0.000 1.073 29 L CA 1.934 56.540 54.840 -0.389 0.000 0.745 29 L CB -0.495 41.410 42.059 -0.257 0.000 0.894 29 L HN 0.642 nan 8.230 nan 0.000 0.432 30 E N 0.372 120.514 120.200 -0.096 0.000 2.106 30 E HA -0.231 4.124 4.350 0.008 0.000 0.192 30 E C 2.320 178.919 176.600 -0.002 0.000 0.984 30 E CA 0.978 57.411 56.400 0.055 0.000 0.806 30 E CB 0.101 29.869 29.700 0.115 0.000 0.750 30 E HN 0.325 nan 8.360 nan 0.000 0.458 31 R N 0.023 120.495 120.500 -0.046 0.000 2.081 31 R HA -0.128 4.217 4.340 0.008 0.000 0.235 31 R C 2.550 178.832 176.300 -0.030 0.000 1.131 31 R CA 1.831 57.906 56.100 -0.041 0.000 0.960 31 R CB -0.328 29.948 30.300 -0.041 0.000 0.856 31 R HN 0.354 nan 8.270 nan 0.000 0.436 32 M N -0.128 119.429 119.600 -0.070 0.000 2.132 32 M HA -0.146 4.339 4.480 0.008 0.000 0.263 32 M C 1.242 177.596 176.300 0.089 0.000 1.065 32 M CA 1.720 57.034 55.300 0.023 0.000 1.122 32 M CB 0.011 32.514 32.600 -0.162 0.000 1.365 32 M HN 0.016 nan 8.290 nan 0.000 0.411 33 F N 0.660 120.640 119.950 0.051 0.000 2.186 33 F HA -0.105 4.426 4.527 0.007 0.000 0.299 33 F C 2.092 177.898 175.800 0.011 0.000 1.090 33 F CA 1.137 59.153 58.000 0.026 0.000 1.307 33 F CB -0.962 38.025 39.000 -0.022 0.000 1.019 33 F HN 0.162 nan 8.300 nan 0.000 0.489 34 L N -1.581 119.732 121.223 0.151 0.000 2.209 34 L HA -0.091 4.254 4.340 0.008 0.000 0.207 34 L C 2.267 179.100 176.870 -0.062 0.000 1.094 34 L CA 0.808 55.671 54.840 0.037 0.000 0.790 34 L CB -0.440 41.613 42.059 -0.010 0.000 0.932 34 L HN -0.006 nan 8.230 nan 0.000 0.447 35 S N -0.774 114.824 115.700 -0.171 0.000 2.446 35 S HA 0.089 4.564 4.470 0.008 0.000 0.225 35 S C 0.112 174.298 174.600 -0.689 0.000 1.016 35 S CA 0.581 58.471 58.200 -0.516 0.000 0.943 35 S CB 0.145 62.867 63.200 -0.797 0.000 0.786 35 S HN 0.168 nan 8.310 nan 0.000 0.508 36 F N 0.819 120.816 119.950 0.079 0.000 2.769 36 F HA 0.394 4.926 4.527 0.009 0.000 0.358 36 F C -2.410 173.465 175.800 0.126 0.000 1.285 36 F CA -2.434 55.617 58.000 0.085 0.000 1.199 36 F CB 1.219 40.265 39.000 0.076 0.000 1.558 36 F HN -0.081 nan 8.300 nan 0.000 0.583 37 P HA -0.124 nan 4.420 nan 0.000 0.222 37 P C 1.740 179.150 177.300 0.183 0.000 1.147 37 P CA 1.426 64.631 63.100 0.176 0.000 0.790 37 P CB -0.162 31.597 31.700 0.098 0.000 0.780 38 T N -3.183 111.485 114.554 0.190 0.000 2.929 38 T HA -0.156 4.199 4.350 0.008 0.000 0.271 38 T C 1.638 176.478 174.700 0.233 0.000 1.085 38 T CA 1.924 64.123 62.100 0.165 0.000 1.125 38 T CB -1.802 67.153 68.868 0.146 0.000 0.874 38 T HN 0.248 nan 8.240 nan 0.000 0.494 39 T N 0.339 115.090 114.554 0.329 0.000 2.962 39 T HA 0.033 4.388 4.350 0.008 0.000 0.270 39 T C 1.788 176.822 174.700 0.555 0.000 1.088 39 T CA 0.614 62.996 62.100 0.471 0.000 1.127 39 T CB -0.435 68.694 68.868 0.435 0.000 0.883 39 T HN 0.449 nan 8.240 nan 0.000 0.493 40 K N 1.455 122.061 120.400 0.344 0.000 2.360 40 K HA -0.086 4.239 4.320 0.008 0.000 0.201 40 K C 2.573 179.251 176.600 0.129 0.000 1.046 40 K CA 1.602 57.960 56.287 0.119 0.000 0.940 40 K CB -0.576 31.894 32.500 -0.050 0.000 0.748 40 K HN 0.704 nan 8.250 nan 0.000 0.465 41 T N -1.888 112.713 114.554 0.078 0.000 3.007 41 T HA -0.147 4.208 4.350 0.008 0.000 0.270 41 T C 1.446 176.016 174.700 -0.216 0.000 1.107 41 T CA 0.847 62.884 62.100 -0.105 0.000 1.118 41 T CB -0.297 68.432 68.868 -0.232 0.000 0.889 41 T HN 0.217 nan 8.240 nan 0.000 0.506 42 Y N -0.021 120.303 120.300 0.039 0.000 2.466 42 Y HA 0.432 4.987 4.550 0.008 0.000 0.272 42 Y C 0.282 175.902 175.900 -0.467 0.000 1.169 42 Y CA -0.890 57.090 58.100 -0.201 0.000 1.285 42 Y CB 0.144 38.418 38.460 -0.309 0.000 1.078 42 Y HN 0.230 nan 8.280 nan 0.000 0.523 43 F N 0.452 120.376 119.950 -0.042 0.000 2.623 43 F HA 0.345 4.877 4.527 0.009 0.000 0.361 43 F C -1.851 173.860 175.800 -0.149 0.000 1.469 43 F CA -2.327 55.509 58.000 -0.273 0.000 1.126 43 F CB 0.650 39.279 39.000 -0.618 0.000 1.221 43 F HN -0.123 nan 8.300 nan 0.000 0.536 44 P HA -0.152 nan 4.420 nan 0.000 0.229 44 P C 0.796 178.233 177.300 0.227 0.000 1.160 44 P CA 1.393 64.586 63.100 0.155 0.000 0.777 44 P CB -0.069 31.696 31.700 0.109 0.000 0.814 45 H N -3.038 116.107 119.070 0.123 0.000 2.520 45 H HA 0.301 4.861 4.556 0.008 0.000 0.284 45 H C -0.251 175.273 175.328 0.327 0.000 1.037 45 H CA -0.992 55.160 56.048 0.174 0.000 1.168 45 H CB -0.836 29.019 29.762 0.155 0.000 1.497 45 H HN -0.016 nan 8.280 nan 0.000 0.547 46 F N 1.820 121.619 119.950 -0.252 0.000 2.425 46 F HA 0.243 4.774 4.527 0.007 0.000 0.331 46 F C 0.586 176.313 175.800 -0.122 0.000 1.085 46 F CA -1.644 56.227 58.000 -0.215 0.000 1.028 46 F CB 1.429 40.288 39.000 -0.235 0.000 1.177 46 F HN -0.015 nan 8.300 nan 0.000 0.487 47 D N 3.388 123.781 120.400 -0.012 0.000 2.371 47 D HA 0.134 4.779 4.640 0.008 0.000 0.256 47 D C 0.365 176.664 176.300 -0.001 0.000 1.193 47 D CA 0.361 54.350 54.000 -0.019 0.000 0.881 47 D CB 0.677 41.445 40.800 -0.054 0.000 1.143 47 D HN 0.512 nan 8.370 nan 0.000 0.473 48 L N 2.632 123.844 121.223 -0.019 0.000 2.769 48 L HA 0.091 4.436 4.340 0.008 0.000 0.240 48 L C 0.899 177.773 176.870 0.008 0.000 1.163 48 L CA -0.308 54.499 54.840 -0.055 0.000 0.962 48 L CB 0.013 41.936 42.059 -0.227 0.000 1.258 48 L HN 0.231 nan 8.230 nan 0.000 0.513 49 S N -1.610 114.105 115.700 0.025 0.000 2.584 49 S HA 0.046 4.521 4.470 0.008 0.000 0.270 49 S C 0.160 174.832 174.600 0.120 0.000 1.346 49 S CA -0.549 57.687 58.200 0.060 0.000 1.018 49 S CB 0.538 63.763 63.200 0.041 0.000 0.899 49 S HN 0.229 nan 8.310 nan 0.000 0.542 50 H N 1.016 120.100 119.070 0.022 0.000 3.115 50 H HA 0.241 4.802 4.556 0.008 0.000 0.324 50 H C 1.678 177.021 175.328 0.026 0.000 1.007 50 H CA 1.120 57.186 56.048 0.030 0.000 1.385 50 H CB -0.522 29.252 29.762 0.021 0.000 1.351 50 H HN 1.138 nan 8.280 nan 0.000 0.592 51 G N 3.688 112.428 108.800 -0.100 0.000 2.233 51 G HA2 -0.308 3.657 3.960 0.008 0.000 0.270 51 G HA3 -0.308 3.657 3.960 0.008 0.000 0.270 51 G C 0.539 175.380 174.900 -0.099 0.000 1.011 51 G CA 0.985 45.942 45.100 -0.238 0.000 0.762 51 G HN 1.048 nan 8.290 nan 0.000 0.511 52 S N -1.013 114.672 115.700 -0.025 0.000 2.614 52 S HA 0.711 5.186 4.470 0.008 0.000 0.265 52 S C 1.691 176.274 174.600 -0.028 0.000 1.303 52 S CA 0.458 58.641 58.200 -0.029 0.000 1.000 52 S CB 1.749 64.941 63.200 -0.014 0.000 0.935 52 S HN 1.591 nan 8.310 nan 0.000 0.551 53 A N 0.912 123.701 122.820 -0.052 0.000 2.021 53 A HA 0.053 4.377 4.320 0.008 0.000 0.216 53 A C 2.241 179.774 177.584 -0.084 0.000 1.163 53 A CA 0.807 52.811 52.037 -0.054 0.000 0.676 53 A CB -0.711 18.256 19.000 -0.054 0.000 0.818 53 A HN 0.913 nan 8.150 nan 0.000 0.453 54 Q N -0.384 119.309 119.800 -0.179 0.000 2.049 54 Q HA -0.083 4.262 4.340 0.008 0.000 0.198 54 Q C 2.078 177.984 176.000 -0.156 0.000 0.971 54 Q CA 1.506 57.089 55.803 -0.367 0.000 0.833 54 Q CB -0.380 27.821 28.738 -0.894 0.000 0.896 54 Q HN 0.440 nan 8.270 nan 0.000 0.434 55 V N 1.648 121.566 119.914 0.006 0.000 2.255 55 V HA -0.308 3.817 4.120 0.008 0.000 0.247 55 V C 2.272 178.482 176.094 0.194 0.000 1.051 55 V CA 1.850 64.296 62.300 0.244 0.000 1.018 55 V CB -0.553 31.415 31.823 0.241 0.000 0.641 55 V HN 0.307 nan 8.190 nan 0.000 0.445 56 K N -0.073 120.386 120.400 0.099 0.000 2.001 56 K HA -0.206 4.119 4.320 0.008 0.000 0.214 56 K C 2.250 178.903 176.600 0.089 0.000 1.050 56 K CA 1.857 58.189 56.287 0.075 0.000 0.934 56 K CB -0.924 31.595 32.500 0.033 0.000 0.718 56 K HN 0.558 nan 8.250 nan 0.000 0.443 57 G N 0.090 108.935 108.800 0.075 0.000 2.469 57 G HA2 -0.314 3.651 3.960 0.008 0.000 0.220 57 G HA3 -0.314 3.651 3.960 0.008 0.000 0.220 57 G C 1.340 176.344 174.900 0.173 0.000 1.136 57 G CA 1.486 46.639 45.100 0.088 0.000 0.759 57 G HN 0.402 nan 8.290 nan 0.000 0.562 58 H N 0.837 119.986 119.070 0.132 0.000 2.423 58 H HA 0.038 4.598 4.556 0.007 0.000 0.297 58 H C 2.678 178.116 175.328 0.184 0.000 1.075 58 H CA 1.506 57.695 56.048 0.234 0.000 1.342 58 H CB -0.591 29.436 29.762 0.443 0.000 1.395 58 H HN 0.221 nan 8.280 nan 0.000 0.530 59 G N 0.584 109.435 108.800 0.085 0.000 2.440 59 G HA2 -0.289 3.676 3.960 0.008 0.000 0.218 59 G HA3 -0.289 3.676 3.960 0.008 0.000 0.218 59 G C 1.770 176.678 174.900 0.013 0.000 1.154 59 G CA 0.684 45.794 45.100 0.016 0.000 0.767 59 G HN 0.351 nan 8.290 nan 0.000 0.552 60 K N 0.528 120.951 120.400 0.039 0.000 2.097 60 K HA -0.091 4.234 4.320 0.008 0.000 0.206 60 K C 2.526 179.155 176.600 0.048 0.000 1.049 60 K CA 1.292 57.606 56.287 0.045 0.000 0.933 60 K CB -0.158 32.371 32.500 0.048 0.000 0.717 60 K HN 0.265 nan 8.250 nan 0.000 0.442 61 K N 0.055 120.477 120.400 0.037 0.000 2.057 61 K HA -0.078 4.247 4.320 0.008 0.000 0.206 61 K C 2.092 178.699 176.600 0.011 0.000 1.050 61 K CA 1.111 57.426 56.287 0.047 0.000 0.935 61 K CB -0.063 32.503 32.500 0.109 0.000 0.715 61 K HN -0.061 nan 8.250 nan 0.000 0.439 62 V N 1.566 121.433 119.914 -0.080 0.000 2.295 62 V HA -0.265 3.860 4.120 0.008 0.000 0.246 62 V C 2.370 178.495 176.094 0.052 0.000 1.049 62 V CA 2.132 64.408 62.300 -0.040 0.000 1.024 62 V CB -0.680 31.088 31.823 -0.091 0.000 0.648 62 V HN 0.370 nan 8.190 nan 0.000 0.447 63 A N -0.296 122.584 122.820 0.100 0.000 1.933 63 A HA -0.240 4.085 4.320 0.008 0.000 0.218 63 A C 1.950 179.679 177.584 0.242 0.000 1.175 63 A CA 1.977 54.156 52.037 0.235 0.000 0.628 63 A CB -0.599 18.534 19.000 0.222 0.000 0.814 63 A HN 0.537 nan 8.150 nan 0.000 0.444 64 D N -0.028 120.461 120.400 0.148 0.000 2.178 64 D HA 0.002 4.647 4.640 0.008 0.000 0.202 64 D C 2.130 178.487 176.300 0.095 0.000 0.974 64 D CA 1.359 55.437 54.000 0.130 0.000 0.841 64 D CB -0.276 40.578 40.800 0.091 0.000 0.953 64 D HN 0.430 nan 8.370 nan 0.000 0.478 65 A N 0.141 123.000 122.820 0.064 0.000 1.968 65 A HA -0.030 4.295 4.320 0.008 0.000 0.217 65 A C 2.271 179.853 177.584 -0.004 0.000 1.169 65 A CA 0.573 52.626 52.037 0.027 0.000 0.638 65 A CB -0.512 18.500 19.000 0.021 0.000 0.812 65 A HN 0.192 nan 8.150 nan 0.000 0.446 66 L N -0.929 120.284 121.223 -0.017 0.000 2.093 66 L HA -0.129 4.216 4.340 0.008 0.000 0.208 66 L C 2.749 179.483 176.870 -0.227 0.000 1.085 66 L CA 1.603 56.356 54.840 -0.145 0.000 0.755 66 L CB -0.840 41.061 42.059 -0.263 0.000 0.904 66 L HN 0.306 nan 8.230 nan 0.000 0.435 67 T N -0.441 114.101 114.554 -0.020 0.000 2.699 67 T HA -0.238 4.117 4.350 0.008 0.000 0.268 67 T C 1.687 176.420 174.700 0.055 0.000 1.036 67 T CA 2.016 64.181 62.100 0.109 0.000 1.147 67 T CB -0.309 68.751 68.868 0.321 0.000 0.862 67 T HN 0.282 nan 8.240 nan 0.000 0.446 68 N N 0.824 119.561 118.700 0.063 0.000 2.188 68 N HA 0.028 4.773 4.740 0.008 0.000 0.184 68 N C 1.875 177.455 175.510 0.117 0.000 1.018 68 N CA 1.159 54.263 53.050 0.090 0.000 0.858 68 N CB -0.351 38.145 38.487 0.015 0.000 0.989 68 N HN 0.357 nan 8.380 nan 0.000 0.426 69 A N -0.143 122.709 122.820 0.054 0.000 1.902 69 A HA -0.081 4.244 4.320 0.008 0.000 0.217 69 A C 2.358 180.046 177.584 0.173 0.000 1.181 69 A CA 1.496 53.597 52.037 0.107 0.000 0.623 69 A CB -0.885 18.167 19.000 0.088 0.000 0.818 69 A HN 0.167 nan 8.150 nan 0.000 0.443 70 V N -0.125 119.818 119.914 0.048 0.000 2.261 70 V HA -0.254 3.871 4.120 0.008 0.000 0.246 70 V C 3.058 179.146 176.094 -0.009 0.000 1.047 70 V CA 1.934 64.169 62.300 -0.108 0.000 1.015 70 V CB -1.241 30.390 31.823 -0.320 0.000 0.642 70 V HN 0.615 nan 8.190 nan 0.000 0.446 71 A N -0.911 121.941 122.820 0.054 0.000 2.032 71 A HA -0.238 4.087 4.320 0.008 0.000 0.221 71 A C 1.506 179.024 177.584 -0.109 0.000 1.165 71 A CA 2.038 54.089 52.037 0.022 0.000 0.645 71 A CB -0.597 18.471 19.000 0.113 0.000 0.807 71 A HN 0.781 nan 8.150 nan 0.000 0.453 72 H N -2.468 116.609 119.070 0.011 0.000 2.562 72 H HA 0.315 4.878 4.556 0.010 0.000 0.249 72 H C 1.025 176.369 175.328 0.027 0.000 1.195 72 H CA 0.029 56.086 56.048 0.015 0.000 0.938 72 H CB 0.384 30.153 29.762 0.012 0.000 1.891 72 H HN 0.103 nan 8.280 nan 0.000 0.595 73 V N 0.097 120.075 119.914 0.107 0.000 2.568 73 V HA -0.231 3.894 4.120 0.008 0.000 0.253 73 V C 1.367 177.509 176.094 0.081 0.000 1.072 73 V CA 2.139 64.508 62.300 0.116 0.000 1.084 73 V CB 0.073 31.939 31.823 0.072 0.000 0.676 73 V HN 0.547 nan 8.190 nan 0.000 0.469 74 D N 0.260 120.691 120.400 0.050 0.000 2.347 74 D HA -0.009 4.636 4.640 0.008 0.000 0.215 74 D C 0.621 176.945 176.300 0.040 0.000 0.976 74 D CA 1.192 55.212 54.000 0.034 0.000 0.884 74 D CB 0.060 40.868 40.800 0.013 0.000 0.915 74 D HN 0.804 nan 8.370 nan 0.000 0.526 75 D N -0.332 120.107 120.400 0.064 0.000 2.968 75 D HA 0.032 4.677 4.640 0.008 0.000 0.301 75 D C 1.022 177.354 176.300 0.053 0.000 1.226 75 D CA -0.179 53.853 54.000 0.053 0.000 0.746 75 D CB -0.254 40.581 40.800 0.058 0.000 1.278 75 D HN -0.050 nan 8.370 nan 0.000 0.544 76 M N -0.034 119.585 119.600 0.031 0.000 2.132 76 M HA -0.006 4.479 4.480 0.008 0.000 0.263 76 M C -0.860 175.418 176.300 -0.035 0.000 1.065 76 M CA 1.583 56.883 55.300 -0.000 0.000 1.122 76 M CB -1.256 31.328 32.600 -0.026 0.000 1.365 76 M HN 0.114 nan 8.290 nan 0.000 0.411 77 P HA -0.143 nan 4.420 nan 0.000 0.216 77 P C 0.665 177.943 177.300 -0.037 0.000 1.153 77 P CA 1.513 64.586 63.100 -0.045 0.000 0.858 77 P CB -0.160 31.519 31.700 -0.035 0.000 0.789 78 N N -1.019 117.669 118.700 -0.021 0.000 2.135 78 N HA -0.059 4.686 4.740 0.008 0.000 0.186 78 N C 1.736 177.221 175.510 -0.043 0.000 1.027 78 N CA 1.327 54.366 53.050 -0.019 0.000 0.849 78 N CB -0.866 37.622 38.487 0.002 0.000 1.002 78 N HN -0.014 nan 8.380 nan 0.000 0.425 79 A N 0.031 122.815 122.820 -0.061 0.000 2.015 79 A HA 0.001 4.326 4.320 0.008 0.000 0.219 79 A C 1.799 179.312 177.584 -0.119 0.000 1.163 79 A CA 0.997 52.945 52.037 -0.147 0.000 0.646 79 A CB -0.367 18.488 19.000 -0.241 0.000 0.806 79 A HN 0.253 nan 8.150 nan 0.000 0.448 80 L N 0.024 121.198 121.223 -0.082 0.000 2.616 80 L HA -0.016 4.329 4.340 0.008 0.000 0.229 80 L C 2.559 179.398 176.870 -0.051 0.000 1.110 80 L CA 0.697 55.494 54.840 -0.072 0.000 0.884 80 L CB -0.136 41.868 42.059 -0.091 0.000 1.115 80 L HN 0.558 nan 8.230 nan 0.000 0.481 81 S N 1.279 116.952 115.700 -0.045 0.000 2.390 81 S HA -0.378 4.097 4.470 0.008 0.000 0.234 81 S C 2.137 176.728 174.600 -0.014 0.000 1.063 81 S CA 1.592 59.773 58.200 -0.031 0.000 1.108 81 S CB -0.658 62.530 63.200 -0.019 0.000 0.975 81 S HN 0.410 nan 8.310 nan 0.000 0.442 82 A N 1.678 124.496 122.820 -0.003 0.000 1.933 82 A HA 0.152 4.476 4.320 0.008 0.000 0.218 82 A C 2.384 179.994 177.584 0.042 0.000 1.175 82 A CA 1.531 53.579 52.037 0.018 0.000 0.628 82 A CB -0.770 18.241 19.000 0.019 0.000 0.814 82 A HN 0.580 nan 8.150 nan 0.000 0.444 83 L N -1.050 120.202 121.223 0.049 0.000 2.240 83 L HA -0.073 4.272 4.340 0.008 0.000 0.211 83 L C 2.819 179.774 176.870 0.142 0.000 1.106 83 L CA 1.108 56.026 54.840 0.131 0.000 0.793 83 L CB -0.322 41.788 42.059 0.085 0.000 0.927 83 L HN 0.478 nan 8.230 nan 0.000 0.446 84 S N 0.235 115.941 115.700 0.009 0.000 2.355 84 S HA -0.204 4.271 4.470 0.008 0.000 0.222 84 S C 1.533 176.080 174.600 -0.088 0.000 1.031 84 S CA 1.791 59.954 58.200 -0.060 0.000 0.993 84 S CB -0.128 63.008 63.200 -0.106 0.000 0.859 84 S HN 0.400 nan 8.310 nan 0.000 0.453 85 D N 0.807 121.173 120.400 -0.057 0.000 2.144 85 D HA -0.050 4.595 4.640 0.008 0.000 0.199 85 D C 1.798 178.092 176.300 -0.009 0.000 0.984 85 D CA 0.737 54.704 54.000 -0.054 0.000 0.834 85 D CB -0.302 40.529 40.800 0.051 0.000 0.955 85 D HN 0.304 nan 8.370 nan 0.000 0.465 86 L N 0.008 121.250 121.223 0.032 0.000 2.005 86 L HA -0.143 4.202 4.340 0.008 0.000 0.207 86 L C 1.722 178.558 176.870 -0.056 0.000 1.072 86 L CA 2.014 56.854 54.840 0.000 0.000 0.744 86 L CB -0.651 41.410 42.059 0.003 0.000 0.895 86 L HN 0.077 nan 8.230 nan 0.000 0.433 87 H N -0.979 118.091 119.070 -0.000 0.000 2.403 87 H HA 0.172 4.732 4.556 0.006 0.000 0.298 87 H C 2.044 177.371 175.328 -0.001 0.000 1.059 87 H CA 1.315 57.386 56.048 0.039 0.000 1.363 87 H CB -0.220 29.639 29.762 0.161 0.000 1.410 87 H HN 0.480 nan 8.280 nan 0.000 0.528 88 A N -0.083 122.737 122.820 -0.001 0.000 1.911 88 A HA -0.062 4.262 4.320 0.008 0.000 0.212 88 A C 1.422 178.982 177.584 -0.040 0.000 1.189 88 A CA 1.133 53.097 52.037 -0.121 0.000 0.639 88 A CB -0.016 18.760 19.000 -0.374 0.000 0.839 88 A HN 0.367 nan 8.150 nan 0.000 0.449 89 H N -1.139 117.949 119.070 0.029 0.000 2.557 89 H HA 0.161 4.720 4.556 0.004 0.000 0.281 89 H C 1.835 177.167 175.328 0.007 0.000 0.990 89 H CA 1.329 57.387 56.048 0.015 0.000 1.278 89 H CB 0.100 29.867 29.762 0.009 0.000 1.451 89 H HN 0.563 nan 8.280 nan 0.000 0.516 90 K N 0.965 121.426 120.400 0.103 0.000 2.108 90 K HA 0.066 4.391 4.320 0.008 0.000 0.204 90 K C 1.820 178.426 176.600 0.011 0.000 1.036 90 K CA 0.368 56.679 56.287 0.040 0.000 0.965 90 K CB 0.137 32.642 32.500 0.008 0.000 0.804 90 K HN 0.060 nan 8.250 nan 0.000 0.454 91 L N 0.842 122.051 121.223 -0.022 0.000 2.179 91 L HA 0.049 4.394 4.340 0.008 0.000 0.208 91 L C 0.144 177.051 176.870 0.062 0.000 1.096 91 L CA 0.177 55.002 54.840 -0.025 0.000 0.779 91 L CB -0.159 41.818 42.059 -0.136 0.000 0.922 91 L HN 0.227 nan 8.230 nan 0.000 0.443 92 R N 0.049 120.594 120.500 0.074 0.000 3.146 92 R HA -0.121 4.223 4.340 0.008 0.000 0.250 92 R C -0.821 175.571 176.300 0.153 0.000 0.912 92 R CA 0.135 56.304 56.100 0.115 0.000 0.633 92 R CB -2.754 27.614 30.300 0.114 0.000 1.180 92 R HN 0.096 nan 8.270 nan 0.000 0.464 93 V N 1.612 121.578 119.914 0.086 0.000 2.455 93 V HA 0.047 4.172 4.120 0.008 0.000 0.273 93 V C 1.362 177.510 176.094 0.090 0.000 1.045 93 V CA -0.393 61.856 62.300 -0.087 0.000 0.976 93 V CB 1.345 33.036 31.823 -0.220 0.000 0.993 93 V HN 0.270 nan 8.190 nan 0.000 0.475 94 D N 7.082 127.554 120.400 0.120 0.000 2.458 94 D HA 0.042 4.687 4.640 0.008 0.000 0.243 94 D C -1.511 174.885 176.300 0.160 0.000 1.146 94 D CA -1.192 52.897 54.000 0.149 0.000 0.877 94 D CB 1.933 42.839 40.800 0.177 0.000 1.176 94 D HN 0.257 nan 8.370 nan 0.000 0.461 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C 1.577 178.993 177.300 0.193 0.000 1.146 95 P CA 0.512 63.748 63.100 0.227 0.000 0.813 95 P CB 0.257 31.996 31.700 0.066 0.000 0.778 96 V N -0.319 119.653 119.914 0.097 0.000 2.469 96 V HA -0.283 3.842 4.120 0.008 0.000 0.251 96 V C 1.804 177.896 176.094 -0.004 0.000 1.064 96 V CA 2.185 64.506 62.300 0.036 0.000 1.066 96 V CB -1.550 30.288 31.823 0.025 0.000 0.667 96 V HN 0.202 nan 8.190 nan 0.000 0.461 97 N N -0.335 118.354 118.700 -0.018 0.000 2.309 97 N HA -0.076 4.669 4.740 0.008 0.000 0.182 97 N C 1.596 176.980 175.510 -0.211 0.000 1.018 97 N CA 1.053 54.017 53.050 -0.143 0.000 0.876 97 N CB -0.287 38.062 38.487 -0.228 0.000 0.972 97 N HN 0.439 nan 8.380 nan 0.000 0.434 98 F N 1.423 121.318 119.950 -0.093 0.000 2.171 98 F HA -0.067 4.465 4.527 0.008 0.000 0.300 98 F C 2.081 177.831 175.800 -0.083 0.000 1.090 98 F CA 1.046 58.991 58.000 -0.092 0.000 1.293 98 F CB -0.108 38.828 39.000 -0.107 0.000 1.013 98 F HN -0.066 nan 8.300 nan 0.000 0.486 99 K N 0.252 120.694 120.400 0.069 0.000 2.097 99 K HA -0.132 4.193 4.320 0.008 0.000 0.206 99 K C 1.971 178.537 176.600 -0.057 0.000 1.049 99 K CA 1.204 57.494 56.287 0.006 0.000 0.933 99 K CB -0.367 32.118 32.500 -0.025 0.000 0.717 99 K HN 0.295 nan 8.250 nan 0.000 0.442 100 L N 0.438 121.556 121.223 -0.176 0.000 2.056 100 L HA -0.166 4.179 4.340 0.008 0.000 0.207 100 L C 2.390 179.216 176.870 -0.072 0.000 1.078 100 L CA 0.521 55.163 54.840 -0.329 0.000 0.749 100 L CB -0.453 41.258 42.059 -0.580 0.000 0.901 100 L HN 0.162 nan 8.230 nan 0.000 0.433 101 L N -0.511 120.670 121.223 -0.070 0.000 2.056 101 L HA -0.128 4.217 4.340 0.008 0.000 0.207 101 L C 2.587 179.474 176.870 0.028 0.000 1.078 101 L CA 1.681 56.498 54.840 -0.037 0.000 0.749 101 L CB -0.521 41.475 42.059 -0.105 0.000 0.901 101 L HN 0.064 nan 8.230 nan 0.000 0.433 102 S N -1.143 114.589 115.700 0.053 0.000 2.359 102 S HA -0.299 4.176 4.470 0.008 0.000 0.224 102 S C 1.943 176.622 174.600 0.132 0.000 1.035 102 S CA 1.569 59.824 58.200 0.091 0.000 1.018 102 S CB -0.689 62.566 63.200 0.092 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 0.550 119.656 119.070 0.060 0.000 2.319 103 H HA -0.094 4.467 4.556 0.008 0.000 0.299 103 H C 2.126 177.510 175.328 0.094 0.000 1.092 103 H CA 1.918 58.023 56.048 0.095 0.000 1.302 103 H CB -0.734 29.087 29.762 0.099 0.000 1.373 103 H HN 0.375 nan 8.280 nan 0.000 0.497 104 C N 0.269 119.601 119.300 0.053 0.000 2.422 104 C HA -0.055 4.409 4.460 0.008 0.000 0.279 104 C C 2.788 177.736 174.990 -0.071 0.000 1.305 104 C CA 0.485 59.484 59.018 -0.031 0.000 1.757 104 C CB -1.053 26.725 27.740 0.065 0.000 1.962 104 C HN 0.587 nan 8.230 nan 0.000 0.499 105 L N 0.346 121.563 121.223 -0.010 0.000 2.109 105 L HA 0.018 4.363 4.340 0.008 0.000 0.207 105 L C 2.276 179.145 176.870 -0.002 0.000 1.086 105 L CA 1.688 56.543 54.840 0.025 0.000 0.760 105 L CB -1.175 40.944 42.059 0.100 0.000 0.910 105 L HN 0.359 nan 8.230 nan 0.000 0.437 106 L N -1.669 119.551 121.223 -0.005 0.000 2.056 106 L HA -0.191 4.154 4.340 0.008 0.000 0.207 106 L C 2.501 179.212 176.870 -0.265 0.000 1.078 106 L CA 0.585 55.420 54.840 -0.008 0.000 0.749 106 L CB -0.482 41.641 42.059 0.106 0.000 0.901 106 L HN 0.016 nan 8.230 nan 0.000 0.433 107 V N -0.451 119.275 119.914 -0.315 0.000 2.343 107 V HA -0.302 3.823 4.120 0.008 0.000 0.247 107 V C 2.549 178.454 176.094 -0.316 0.000 1.051 107 V CA 2.368 64.454 62.300 -0.356 0.000 1.036 107 V CB -0.665 30.958 31.823 -0.333 0.000 0.654 107 V HN 0.497 nan 8.190 nan 0.000 0.451 108 T N 0.288 114.699 114.554 -0.239 0.000 2.674 108 T HA -0.136 4.219 4.350 0.008 0.000 0.265 108 T C 1.903 176.411 174.700 -0.320 0.000 1.039 108 T CA 1.572 63.537 62.100 -0.224 0.000 1.150 108 T CB -0.309 68.429 68.868 -0.216 0.000 0.864 108 T HN 0.272 nan 8.240 nan 0.000 0.427 109 L N 0.762 121.790 121.223 -0.324 0.000 2.012 109 L HA -0.164 4.181 4.340 0.008 0.000 0.210 109 L C 3.063 179.659 176.870 -0.456 0.000 1.073 109 L CA 1.492 56.149 54.840 -0.305 0.000 0.748 109 L CB -0.746 41.293 42.059 -0.033 0.000 0.891 109 L HN 0.274 nan 8.230 nan 0.000 0.431 110 A N -0.247 122.040 122.820 -0.888 0.000 1.972 110 A HA -0.127 4.198 4.320 0.008 0.000 0.219 110 A C 2.443 179.722 177.584 -0.508 0.000 1.169 110 A CA 1.614 52.964 52.037 -1.145 0.000 0.635 110 A CB -0.548 17.556 19.000 -1.494 0.000 0.810 110 A HN 0.436 nan 8.150 nan 0.000 0.446 111 A N -1.798 120.797 122.820 -0.376 0.000 2.014 111 A HA -0.073 4.252 4.320 0.008 0.000 0.218 111 A C 1.926 179.294 177.584 -0.360 0.000 1.163 111 A CA 1.323 53.182 52.037 -0.297 0.000 0.652 111 A CB -0.578 18.284 19.000 -0.231 0.000 0.808 111 A HN 0.718 nan 8.150 nan 0.000 0.449 112 H N -1.771 117.090 119.070 -0.349 0.000 2.681 112 H HA 0.306 4.867 4.556 0.009 0.000 0.268 112 H C -0.089 175.143 175.328 -0.160 0.000 0.967 112 H CA 0.232 56.107 56.048 -0.290 0.000 1.233 112 H CB 0.462 29.897 29.762 -0.545 0.000 1.445 112 H HN 0.292 nan 8.280 nan 0.000 0.494 113 L N 2.973 124.168 121.223 -0.045 0.000 2.825 113 L HA 0.207 4.552 4.340 0.008 0.000 0.236 113 L C -1.791 175.102 176.870 0.038 0.000 1.301 113 L CA -1.447 53.410 54.840 0.028 0.000 0.977 113 L CB 1.083 43.188 42.059 0.078 0.000 1.300 113 L HN -0.037 nan 8.230 nan 0.000 0.486 114 P HA -0.233 nan 4.420 nan 0.000 0.215 114 P C 1.565 178.912 177.300 0.079 0.000 1.157 114 P CA 1.612 64.724 63.100 0.019 0.000 0.874 114 P CB 0.415 32.105 31.700 -0.016 0.000 0.790 115 A N -0.094 122.761 122.820 0.059 0.000 1.933 115 A HA -0.182 4.143 4.320 0.008 0.000 0.218 115 A C 1.993 179.624 177.584 0.079 0.000 1.175 115 A CA 1.731 53.804 52.037 0.060 0.000 0.628 115 A CB -1.078 17.947 19.000 0.041 0.000 0.814 115 A HN 0.144 nan 8.150 nan 0.000 0.444 116 E N -1.547 118.714 120.200 0.101 0.000 2.442 116 E HA 0.116 4.471 4.350 0.008 0.000 0.195 116 E C 0.173 176.858 176.600 0.142 0.000 1.030 116 E CA -0.030 56.432 56.400 0.104 0.000 0.869 116 E CB -0.160 29.602 29.700 0.103 0.000 0.857 116 E HN 0.546 nan 8.360 nan 0.000 0.505 117 F N 2.527 122.485 119.950 0.012 0.000 2.640 117 F HA 0.113 4.645 4.527 0.008 0.000 0.354 117 F C 0.477 176.297 175.800 0.032 0.000 1.213 117 F CA -0.457 57.550 58.000 0.011 0.000 1.314 117 F CB -0.444 38.538 39.000 -0.030 0.000 1.679 117 F HN -0.180 nan 8.300 nan 0.000 0.622 118 T N 0.283 114.807 114.554 -0.050 0.000 2.788 118 T HA 0.295 4.650 4.350 0.008 0.000 0.280 118 T C -1.576 173.059 174.700 -0.107 0.000 0.984 118 T CA -1.639 60.441 62.100 -0.034 0.000 0.972 118 T CB 1.252 70.112 68.868 -0.013 0.000 1.039 118 T HN 0.072 nan 8.240 nan 0.000 0.530 119 P HA -0.046 nan 4.420 nan 0.000 0.215 119 P C 1.687 178.941 177.300 -0.077 0.000 1.157 119 P CA 1.657 64.734 63.100 -0.039 0.000 0.868 119 P CB -0.377 31.315 31.700 -0.013 0.000 0.788 120 A N -0.791 121.992 122.820 -0.061 0.000 1.933 120 A HA -0.143 4.182 4.320 0.008 0.000 0.218 120 A C 2.319 179.861 177.584 -0.071 0.000 1.175 120 A CA 1.747 53.750 52.037 -0.056 0.000 0.628 120 A CB -1.630 17.348 19.000 -0.036 0.000 0.814 120 A HN 0.056 nan 8.150 nan 0.000 0.444 121 V N -0.798 119.055 119.914 -0.102 0.000 2.453 121 V HA -0.236 3.889 4.120 0.008 0.000 0.247 121 V C 2.353 178.333 176.094 -0.190 0.000 1.048 121 V CA 2.018 64.245 62.300 -0.121 0.000 1.049 121 V CB -1.004 30.751 31.823 -0.114 0.000 0.672 121 V HN 0.847 nan 8.190 nan 0.000 0.457 122 H N 0.303 119.061 119.070 -0.519 0.000 2.352 122 H HA -0.190 4.371 4.556 0.008 0.000 0.299 122 H C 2.246 177.453 175.328 -0.202 0.000 1.097 122 H CA 1.405 57.098 56.048 -0.591 0.000 1.311 122 H CB 0.160 29.556 29.762 -0.609 0.000 1.377 122 H HN 0.427 nan 8.280 nan 0.000 0.504 123 A N 0.038 122.812 122.820 -0.077 0.000 1.898 123 A HA -0.145 4.180 4.320 0.008 0.000 0.216 123 A C 2.575 180.158 177.584 -0.003 0.000 1.181 123 A CA 1.665 53.656 52.037 -0.077 0.000 0.620 123 A CB -0.633 18.314 19.000 -0.087 0.000 0.819 123 A HN 0.480 nan 8.150 nan 0.000 0.442 124 S N -0.134 115.567 115.700 0.003 0.000 2.383 124 S HA -0.043 4.432 4.470 0.008 0.000 0.227 124 S C 1.812 176.472 174.600 0.100 0.000 1.026 124 S CA 1.275 59.496 58.200 0.036 0.000 0.981 124 S CB -0.407 62.798 63.200 0.008 0.000 0.818 124 S HN 0.478 nan 8.310 nan 0.000 0.472 125 L N 1.535 122.824 121.223 0.109 0.000 2.093 125 L HA -0.130 4.215 4.340 0.008 0.000 0.208 125 L C 2.538 179.555 176.870 0.246 0.000 1.085 125 L CA 1.293 56.256 54.840 0.206 0.000 0.755 125 L CB -0.441 41.746 42.059 0.214 0.000 0.904 125 L HN 0.365 nan 8.230 nan 0.000 0.435 126 D N 0.371 120.890 120.400 0.199 0.000 2.117 126 D HA -0.205 4.440 4.640 0.008 0.000 0.197 126 D C 2.008 178.373 176.300 0.107 0.000 0.987 126 D CA 1.267 55.368 54.000 0.170 0.000 0.829 126 D CB 0.248 41.142 40.800 0.158 0.000 0.961 126 D HN 0.263 nan 8.370 nan 0.000 0.460 127 K N -0.495 119.961 120.400 0.094 0.000 2.097 127 K HA -0.133 4.192 4.320 0.008 0.000 0.206 127 K C 2.093 178.745 176.600 0.087 0.000 1.049 127 K CA 0.811 57.137 56.287 0.066 0.000 0.933 127 K CB -0.306 32.228 32.500 0.057 0.000 0.717 127 K HN 0.126 nan 8.250 nan 0.000 0.442 128 F N 1.658 121.604 119.950 -0.007 0.000 2.102 128 F HA -0.163 4.369 4.527 0.007 0.000 0.298 128 F C 1.648 177.427 175.800 -0.035 0.000 1.105 128 F CA 1.390 59.374 58.000 -0.028 0.000 1.239 128 F CB -0.233 38.748 39.000 -0.032 0.000 0.991 128 F HN -0.114 nan 8.300 nan 0.000 0.474 129 L N -0.184 120.968 121.223 -0.118 0.000 2.141 129 L HA -0.154 4.191 4.340 0.008 0.000 0.209 129 L C 2.717 179.471 176.870 -0.192 0.000 1.094 129 L CA 1.029 55.742 54.840 -0.211 0.000 0.763 129 L CB -1.048 41.017 42.059 0.010 0.000 0.908 129 L HN 0.265 nan 8.230 nan 0.000 0.437 130 A N -1.012 121.741 122.820 -0.113 0.000 1.929 130 A HA -0.144 4.181 4.320 0.008 0.000 0.216 130 A C 2.505 179.991 177.584 -0.164 0.000 1.176 130 A CA 1.780 53.757 52.037 -0.100 0.000 0.628 130 A CB -0.416 18.557 19.000 -0.045 0.000 0.816 130 A HN 0.329 nan 8.150 nan 0.000 0.444 131 S N -0.389 115.193 115.700 -0.198 0.000 2.368 131 S HA -0.113 4.362 4.470 0.008 0.000 0.224 131 S C 1.918 176.349 174.600 -0.281 0.000 1.029 131 S CA 1.362 59.439 58.200 -0.205 0.000 0.988 131 S CB -0.398 62.703 63.200 -0.165 0.000 0.838 131 S HN 0.343 nan 8.310 nan 0.000 0.462 132 V N 1.907 121.571 119.914 -0.418 0.000 2.332 132 V HA -0.187 3.938 4.120 0.008 0.000 0.248 132 V C 2.396 178.281 176.094 -0.348 0.000 1.055 132 V CA 2.015 64.071 62.300 -0.406 0.000 1.038 132 V CB -0.988 30.529 31.823 -0.511 0.000 0.651 132 V HN 0.434 nan 8.190 nan 0.000 0.450 133 S N -0.376 115.129 115.700 -0.325 0.000 2.368 133 S HA -0.216 4.259 4.470 0.008 0.000 0.225 133 S C 2.067 176.371 174.600 -0.494 0.000 1.030 133 S CA 1.937 59.866 58.200 -0.452 0.000 0.999 133 S CB -0.516 62.536 63.200 -0.247 0.000 0.844 133 S HN 0.682 nan 8.310 nan 0.000 0.459 134 T N 2.375 116.741 114.554 -0.314 0.000 2.684 134 T HA -0.081 4.274 4.350 0.008 0.000 0.267 134 T C 1.974 176.516 174.700 -0.262 0.000 1.036 134 T CA 1.393 63.341 62.100 -0.254 0.000 1.148 134 T CB -0.522 68.244 68.868 -0.170 0.000 0.863 134 T HN 0.200 nan 8.240 nan 0.000 0.436 135 V N 1.534 121.298 119.914 -0.250 0.000 2.332 135 V HA -0.105 4.020 4.120 0.008 0.000 0.248 135 V C 2.371 178.305 176.094 -0.267 0.000 1.055 135 V CA 1.464 63.633 62.300 -0.219 0.000 1.038 135 V CB -0.636 31.074 31.823 -0.189 0.000 0.651 135 V HN 0.465 nan 8.190 nan 0.000 0.450 136 L N 0.554 121.548 121.223 -0.382 0.000 2.552 136 L HA -0.029 4.316 4.340 0.008 0.000 0.227 136 L C 2.023 178.614 176.870 -0.465 0.000 1.146 136 L CA 1.508 56.094 54.840 -0.424 0.000 0.858 136 L CB -0.547 41.188 42.059 -0.540 0.000 0.969 136 L HN 0.602 nan 8.230 nan 0.000 0.451 137 T N -5.114 109.146 114.554 -0.491 0.000 3.084 137 T HA 0.163 4.518 4.350 0.008 0.000 0.270 137 T C 0.663 175.237 174.700 -0.210 0.000 1.008 137 T CA -0.065 61.820 62.100 -0.360 0.000 0.900 137 T CB 0.181 68.799 68.868 -0.415 0.000 1.084 137 T HN 0.199 nan 8.240 nan 0.000 0.538 138 S N 0.000 115.582 115.700 -0.196 0.000 2.498 138 S HA 0.000 4.475 4.470 0.008 0.000 0.327 138 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 138 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517