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 1qym_1_A DATA FIRST_RESID 4 DATA SEQUENCE CVSNLMVCNL AYSGKLEELK ESILADKSLA TRTDQDSRTA LHWACSAGHT DATA SEQUENCE EIVEFLLQLG VPVNDKDDAG WSPLHIAASA GRDEIVKALL GKGAQVNAVN DATA SEQUENCE QNGCTPLHYA ASKNRHEIAV MLLEGGANPD AKDHYEATAM HRAAAKGNLK DATA SEQUENCE MIHILLYYKA STNIQDTEGN TPLHLACDEE RVEEAKLLVS QGASIYIENK DATA SEQUENCE EEKTPLQVAK GGLGLILKRM VEG 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.803 174.990 -0.311 0.000 1.270 4 C CA 0.000 58.895 59.018 -0.206 0.000 1.963 4 C CB 0.000 27.662 27.740 -0.130 0.000 2.134 5 V N 0.960 120.557 119.914 -0.530 0.000 3.506 5 V HA 0.278 4.398 4.120 0.000 0.000 0.263 5 V C 1.110 176.817 176.094 -0.645 0.000 1.203 5 V CA 1.014 62.894 62.300 -0.701 0.000 1.133 5 V CB 0.153 31.207 31.823 -1.281 0.000 0.802 5 V HN 0.740 nan 8.190 nan 0.000 0.459 6 S N 0.943 116.322 115.700 -0.534 0.000 2.667 6 S HA 0.361 4.831 4.470 0.000 0.000 0.292 6 S C 0.741 175.235 174.600 -0.176 0.000 1.126 6 S CA -0.234 57.767 58.200 -0.332 0.000 0.881 6 S CB 1.730 64.674 63.200 -0.426 0.000 1.132 6 S HN 0.427 nan 8.310 nan 0.000 0.492 7 N N 1.736 120.385 118.700 -0.085 0.000 2.392 7 N HA 0.077 4.817 4.740 0.000 0.000 0.177 7 N C 0.076 175.562 175.510 -0.039 0.000 1.066 7 N CA 0.129 53.147 53.050 -0.054 0.000 0.895 7 N CB -0.149 38.323 38.487 -0.024 0.000 0.988 7 N HN 0.455 nan 8.380 nan 0.000 0.457 8 L N 1.246 122.451 121.223 -0.030 0.000 2.292 8 L HA 0.226 4.567 4.340 0.000 0.000 0.284 8 L C 1.412 178.263 176.870 -0.033 0.000 1.065 8 L CA -0.493 54.342 54.840 -0.009 0.000 0.806 8 L CB 1.621 43.700 42.059 0.033 0.000 1.175 8 L HN -0.053 nan 8.230 nan 0.000 0.431 9 M N 3.236 122.823 119.600 -0.021 0.000 2.086 9 M HA -0.131 4.349 4.480 0.000 0.000 0.261 9 M C 1.910 178.202 176.300 -0.014 0.000 1.067 9 M CA 1.841 57.124 55.300 -0.028 0.000 1.116 9 M CB -0.247 32.344 32.600 -0.016 0.000 1.348 9 M HN 0.528 nan 8.290 nan 0.000 0.407 10 V N -1.245 118.680 119.914 0.017 0.000 2.313 10 V HA -0.405 3.715 4.120 0.000 0.000 0.253 10 V C 2.457 178.588 176.094 0.062 0.000 1.070 10 V CA 2.178 64.508 62.300 0.049 0.000 1.057 10 V CB -2.232 29.639 31.823 0.080 0.000 0.653 10 V HN 0.600 nan 8.190 nan 0.000 0.450 11 C N 0.537 119.861 119.300 0.040 0.000 2.453 11 C HA -0.099 4.361 4.460 0.000 0.000 0.277 11 C C 2.840 177.759 174.990 -0.118 0.000 1.262 11 C CA 1.179 60.209 59.018 0.020 0.000 1.718 11 C CB -1.477 26.229 27.740 -0.057 0.000 2.031 11 C HN 0.662 nan 8.230 nan 0.000 0.480 12 N N 1.222 119.815 118.700 -0.180 0.000 2.137 12 N HA -0.105 4.636 4.740 0.000 0.000 0.190 12 N C 1.577 177.080 175.510 -0.012 0.000 1.017 12 N CA 1.236 54.195 53.050 -0.151 0.000 0.859 12 N CB -0.569 37.833 38.487 -0.142 0.000 1.002 12 N HN 0.515 nan 8.380 nan 0.000 0.428 13 L N 0.640 121.864 121.223 0.002 0.000 2.093 13 L HA -0.072 4.268 4.340 0.000 0.000 0.208 13 L C 2.447 179.346 176.870 0.047 0.000 1.085 13 L CA 0.951 55.799 54.840 0.015 0.000 0.755 13 L CB -0.375 41.688 42.059 0.006 0.000 0.904 13 L HN 0.118 nan 8.230 nan 0.000 0.435 14 A N -0.980 121.907 122.820 0.112 0.000 1.897 14 A HA -0.252 4.068 4.320 0.000 0.000 0.215 14 A C 2.161 179.918 177.584 0.288 0.000 1.181 14 A CA 1.207 53.358 52.037 0.190 0.000 0.620 14 A CB -0.761 18.398 19.000 0.264 0.000 0.821 14 A HN 0.419 nan 8.150 nan 0.000 0.443 15 Y N 1.110 121.502 120.300 0.154 0.000 2.200 15 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 15 Y C 2.754 178.781 175.900 0.212 0.000 1.137 15 Y CA 1.836 60.049 58.100 0.188 0.000 1.163 15 Y CB -0.206 38.254 38.460 -0.001 0.000 0.988 15 Y HN 0.306 nan 8.280 nan 0.000 0.518 16 S N -0.712 115.106 115.700 0.198 0.000 2.419 16 S HA -0.040 4.430 4.470 0.000 0.000 0.233 16 S C 1.661 176.216 174.600 -0.075 0.000 1.016 16 S CA 1.254 59.505 58.200 0.085 0.000 0.974 16 S CB -0.861 62.358 63.200 0.031 0.000 0.786 16 S HN 0.855 nan 8.310 nan 0.000 0.492 17 G N 1.293 109.917 108.800 -0.293 0.000 2.141 17 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 17 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 17 G C -0.057 174.604 174.900 -0.399 0.000 0.982 17 G CA -0.131 44.434 45.100 -0.893 0.000 0.662 17 G HN 0.484 nan 8.290 nan 0.000 0.527 18 K N 0.819 121.098 120.400 -0.201 0.000 2.243 18 K HA 0.301 4.621 4.320 0.000 0.000 0.232 18 K C 1.710 178.231 176.600 -0.132 0.000 1.237 18 K CA -0.130 56.077 56.287 -0.134 0.000 1.161 18 K CB 0.559 33.011 32.500 -0.081 0.000 1.505 18 K HN 0.326 nan 8.250 nan 0.000 0.271 19 L N 1.086 122.211 121.223 -0.164 0.000 2.127 19 L HA -0.180 4.160 4.340 0.000 0.000 0.211 19 L C 1.729 178.469 176.870 -0.217 0.000 1.089 19 L CA 1.916 56.642 54.840 -0.190 0.000 0.757 19 L CB -0.034 41.911 42.059 -0.189 0.000 0.899 19 L HN 0.337 nan 8.230 nan 0.000 0.434 20 E N 0.308 120.411 120.200 -0.160 0.000 2.122 20 E HA -0.136 4.214 4.350 0.000 0.000 0.190 20 E C 2.020 178.551 176.600 -0.116 0.000 0.977 20 E CA 1.362 57.675 56.400 -0.145 0.000 0.820 20 E CB -0.164 29.474 29.700 -0.105 0.000 0.770 20 E HN 0.779 nan 8.360 nan 0.000 0.462 21 E N 0.785 120.932 120.200 -0.088 0.000 2.358 21 E HA -0.088 4.262 4.350 0.000 0.000 0.195 21 E C 2.066 178.635 176.600 -0.051 0.000 1.010 21 E CA 0.207 56.572 56.400 -0.059 0.000 0.856 21 E CB -0.143 29.531 29.700 -0.043 0.000 0.795 21 E HN 0.036 nan 8.360 nan 0.000 0.504 22 L N 1.967 123.147 121.223 -0.072 0.000 2.056 22 L HA -0.113 4.227 4.340 0.000 0.000 0.207 22 L C 1.988 178.836 176.870 -0.037 0.000 1.078 22 L CA 1.827 56.646 54.840 -0.036 0.000 0.749 22 L CB -0.165 41.873 42.059 -0.034 0.000 0.901 22 L HN -0.133 nan 8.230 nan 0.000 0.433 23 K N -0.520 119.772 120.400 -0.180 0.000 2.097 23 K HA -0.225 4.095 4.320 0.000 0.000 0.206 23 K C 2.085 178.673 176.600 -0.020 0.000 1.049 23 K CA 1.694 57.882 56.287 -0.165 0.000 0.933 23 K CB -0.097 32.199 32.500 -0.341 0.000 0.717 23 K HN 0.467 nan 8.250 nan 0.000 0.442 24 E N 0.472 120.650 120.200 -0.038 0.000 2.106 24 E HA -0.102 4.248 4.350 0.000 0.000 0.192 24 E C 1.808 178.415 176.600 0.012 0.000 0.984 24 E CA 0.949 57.342 56.400 -0.012 0.000 0.806 24 E CB 0.220 29.905 29.700 -0.025 0.000 0.750 24 E HN 0.100 nan 8.360 nan 0.000 0.458 25 S N 0.125 115.836 115.700 0.018 0.000 2.402 25 S HA -0.075 4.395 4.470 0.000 0.000 0.229 25 S C 1.806 176.437 174.600 0.052 0.000 1.021 25 S CA 0.763 58.982 58.200 0.031 0.000 0.974 25 S CB -0.016 63.205 63.200 0.034 0.000 0.800 25 S HN 0.279 nan 8.310 nan 0.000 0.484 26 I N 0.438 121.056 120.570 0.081 0.000 3.228 26 I HA 0.055 4.225 4.170 0.000 0.000 0.279 26 I C 1.764 177.937 176.117 0.094 0.000 1.221 26 I CA 0.378 61.743 61.300 0.108 0.000 1.458 26 I CB -0.019 38.095 38.000 0.190 0.000 1.105 26 I HN 0.198 nan 8.210 nan 0.000 0.445 27 L N 0.534 121.807 121.223 0.084 0.000 2.093 27 L HA -0.152 4.188 4.340 0.000 0.000 0.208 27 L C 2.778 179.673 176.870 0.042 0.000 1.085 27 L CA 1.306 56.183 54.840 0.062 0.000 0.755 27 L CB -0.407 41.683 42.059 0.051 0.000 0.904 27 L HN 0.238 nan 8.230 nan 0.000 0.435 28 A N -1.375 121.467 122.820 0.036 0.000 1.930 28 A HA -0.176 4.144 4.320 0.000 0.000 0.217 28 A C 0.737 178.337 177.584 0.028 0.000 1.175 28 A CA 1.507 53.559 52.037 0.027 0.000 0.627 28 A CB -0.114 18.898 19.000 0.021 0.000 0.815 28 A HN 0.358 nan 8.150 nan 0.000 0.443 29 D N -2.512 117.909 120.400 0.035 0.000 2.330 29 D HA 0.484 5.124 4.640 0.000 0.000 0.249 29 D C 0.957 177.281 176.300 0.040 0.000 1.306 29 D CA 0.509 54.529 54.000 0.033 0.000 0.956 29 D CB 0.952 41.770 40.800 0.030 0.000 1.261 29 D HN 0.109 nan 8.370 nan 0.000 0.544 30 K N 1.042 121.463 120.400 0.036 0.000 2.089 30 K HA -0.220 4.100 4.320 0.000 0.000 0.210 30 K C 1.898 178.517 176.600 0.031 0.000 1.048 30 K CA 2.322 58.629 56.287 0.033 0.000 0.926 30 K CB -1.217 31.296 32.500 0.022 0.000 0.714 30 K HN 0.535 nan 8.250 nan 0.000 0.448 31 S N 0.809 116.526 115.700 0.029 0.000 2.402 31 S HA -0.146 4.325 4.470 0.000 0.000 0.233 31 S C 2.115 176.739 174.600 0.039 0.000 1.030 31 S CA 1.508 59.725 58.200 0.029 0.000 1.003 31 S CB -0.537 62.679 63.200 0.027 0.000 0.813 31 S HN 0.503 nan 8.310 nan 0.000 0.477 32 L N 1.026 122.277 121.223 0.047 0.000 2.191 32 L HA -0.033 4.307 4.340 0.000 0.000 0.212 32 L C 3.037 179.951 176.870 0.073 0.000 1.103 32 L CA 0.995 55.870 54.840 0.059 0.000 0.769 32 L CB -0.728 41.367 42.059 0.060 0.000 0.908 32 L HN 0.512 nan 8.230 nan 0.000 0.438 33 A N -0.544 122.316 122.820 0.066 0.000 2.121 33 A HA -0.148 4.172 4.320 0.000 0.000 0.218 33 A C 2.065 179.681 177.584 0.053 0.000 1.154 33 A CA 1.896 53.972 52.037 0.064 0.000 0.679 33 A CB -0.550 18.465 19.000 0.024 0.000 0.795 33 A HN 0.508 nan 8.150 nan 0.000 0.458 34 T N -4.436 110.147 114.554 0.049 0.000 3.043 34 T HA 0.299 4.649 4.350 0.000 0.000 0.272 34 T C 0.569 175.310 174.700 0.068 0.000 0.990 34 T CA -0.453 61.678 62.100 0.051 0.000 0.897 34 T CB -0.133 68.754 68.868 0.031 0.000 1.111 34 T HN 0.288 nan 8.240 nan 0.000 0.529 35 R N 3.063 123.606 120.500 0.072 0.000 2.442 35 R HA 0.337 4.677 4.340 0.000 0.000 0.291 35 R C 0.030 176.389 176.300 0.098 0.000 1.069 35 R CA 0.183 56.327 56.100 0.073 0.000 1.022 35 R CB 0.515 30.852 30.300 0.062 0.000 0.976 35 R HN 0.493 nan 8.270 nan 0.000 0.443 36 T N 0.281 114.889 114.554 0.090 0.000 2.882 36 T HA 0.188 4.538 4.350 0.000 0.000 0.287 36 T C 0.144 174.901 174.700 0.095 0.000 0.992 36 T CA -1.088 61.075 62.100 0.104 0.000 1.076 36 T CB 1.389 70.304 68.868 0.079 0.000 0.961 36 T HN 0.600 nan 8.240 nan 0.000 0.490 37 D N 1.531 122.005 120.400 0.122 0.000 2.475 37 D HA 0.076 4.716 4.640 0.000 0.000 0.286 37 D C 1.622 177.968 176.300 0.076 0.000 1.205 37 D CA -0.499 53.566 54.000 0.108 0.000 1.092 37 D CB 0.119 41.014 40.800 0.159 0.000 1.147 37 D HN 0.645 nan 8.370 nan 0.000 0.575 38 Q N -0.978 118.862 119.800 0.068 0.000 2.245 38 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 38 Q C 0.049 176.067 176.000 0.031 0.000 0.955 38 Q CA 0.969 56.795 55.803 0.039 0.000 0.870 38 Q CB -0.219 28.535 28.738 0.026 0.000 0.945 38 Q HN 0.361 nan 8.270 nan 0.000 0.461 39 D N 1.146 121.575 120.400 0.049 0.000 2.319 39 D HA 0.092 4.732 4.640 0.000 0.000 0.230 39 D C -0.242 176.027 176.300 -0.053 0.000 1.094 39 D CA 0.135 54.134 54.000 -0.003 0.000 0.856 39 D CB 0.326 41.131 40.800 0.008 0.000 0.915 39 D HN 0.082 nan 8.370 nan 0.000 0.517 40 S N 0.076 115.769 115.700 -0.012 0.000 3.587 40 S HA -0.231 4.239 4.470 0.000 0.000 0.337 40 S C 0.393 174.948 174.600 -0.076 0.000 1.119 40 S CA 0.493 58.681 58.200 -0.021 0.000 0.976 40 S CB -0.869 62.312 63.200 -0.031 0.000 0.922 40 S HN 0.411 nan 8.310 nan 0.000 0.503 41 R N 0.842 121.316 120.500 -0.043 0.000 2.604 41 R HA 0.576 4.916 4.340 0.000 0.000 0.287 41 R C 0.726 177.185 176.300 0.266 0.000 0.970 41 R CA -0.119 55.939 56.100 -0.070 0.000 0.946 41 R CB 1.255 31.408 30.300 -0.246 0.000 1.127 41 R HN 0.401 nan 8.270 nan 0.000 0.473 42 T N -1.489 113.352 114.554 0.478 0.000 2.922 42 T HA 0.393 4.743 4.350 0.000 0.000 0.281 42 T C 1.335 176.258 174.700 0.372 0.000 1.005 42 T CA -0.304 61.991 62.100 0.325 0.000 0.982 42 T CB 1.485 70.469 68.868 0.192 0.000 1.158 42 T HN 0.538 nan 8.240 nan 0.000 0.566 43 A N 0.108 123.101 122.820 0.288 0.000 1.958 43 A HA -0.058 4.262 4.320 0.000 0.000 0.221 43 A C 2.163 179.901 177.584 0.256 0.000 1.178 43 A CA 1.978 54.193 52.037 0.297 0.000 0.642 43 A CB -1.198 17.929 19.000 0.212 0.000 0.816 43 A HN 0.854 nan 8.150 nan 0.000 0.453 44 L N -0.635 120.663 121.223 0.125 0.000 2.017 44 L HA -0.166 4.174 4.340 0.000 0.000 0.208 44 L C 2.196 179.070 176.870 0.006 0.000 1.073 44 L CA 2.657 57.511 54.840 0.022 0.000 0.745 44 L CB -1.029 40.963 42.059 -0.112 0.000 0.894 44 L HN 0.559 nan 8.230 nan 0.000 0.432 45 H N -2.089 116.999 119.070 0.031 0.000 2.319 45 H HA -0.214 4.342 4.556 0.000 0.000 0.299 45 H C 1.804 177.084 175.328 -0.081 0.000 1.092 45 H CA 2.730 58.717 56.048 -0.102 0.000 1.302 45 H CB -0.434 29.142 29.762 -0.311 0.000 1.373 45 H HN 0.458 nan 8.280 nan 0.000 0.497 46 W N 0.189 121.634 121.300 0.241 0.000 2.436 46 W HA 0.021 4.681 4.660 0.000 0.000 0.284 46 W C 2.714 179.365 176.519 0.220 0.000 1.225 46 W CA 0.720 58.213 57.345 0.246 0.000 1.271 46 W CB -0.020 29.585 29.460 0.241 0.000 1.114 46 W HN 0.157 nan 8.180 nan 0.000 0.559 47 A N -0.758 122.289 122.820 0.379 0.000 1.930 47 A HA -0.171 4.149 4.320 0.000 0.000 0.217 47 A C 1.821 179.492 177.584 0.145 0.000 1.175 47 A CA 1.644 53.839 52.037 0.264 0.000 0.627 47 A CB -1.264 17.876 19.000 0.233 0.000 0.815 47 A HN 0.338 nan 8.150 nan 0.000 0.443 48 C N -1.272 118.100 119.300 0.120 0.000 2.429 48 C HA -0.072 4.388 4.460 0.000 0.000 0.277 48 C C 3.278 178.299 174.990 0.051 0.000 1.262 48 C CA 1.415 60.473 59.018 0.066 0.000 1.733 48 C CB -1.116 26.658 27.740 0.058 0.000 2.010 48 C HN 0.670 nan 8.230 nan 0.000 0.483 49 S N 0.465 116.223 115.700 0.097 0.000 2.382 49 S HA -0.087 4.383 4.470 0.000 0.000 0.228 49 S C 1.864 176.484 174.600 0.033 0.000 1.027 49 S CA 1.579 59.841 58.200 0.103 0.000 0.991 49 S CB -0.223 63.108 63.200 0.219 0.000 0.823 49 S HN 0.623 nan 8.310 nan 0.000 0.469 50 A N -0.424 122.343 122.820 -0.088 0.000 2.178 50 A HA 0.500 4.820 4.320 0.000 0.000 0.211 50 A C 1.578 178.854 177.584 -0.512 0.000 1.157 50 A CA 0.866 52.631 52.037 -0.453 0.000 0.780 50 A CB -0.861 17.689 19.000 -0.750 0.000 0.828 50 A HN 1.380 nan 8.150 nan 0.000 0.476 51 G N -0.373 108.255 108.800 -0.287 0.000 2.182 51 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 51 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 51 G C -0.193 174.581 174.900 -0.210 0.000 1.042 51 G CA 0.173 45.151 45.100 -0.203 0.000 0.775 51 G HN 0.617 nan 8.290 nan 0.000 0.501 52 H N 0.946 120.014 119.070 -0.005 0.000 2.914 52 H HA 0.324 4.880 4.556 0.000 0.000 0.264 52 H C 1.811 177.155 175.328 0.026 0.000 1.433 52 H CA 0.478 56.527 56.048 0.003 0.000 1.342 52 H CB 0.356 30.119 29.762 0.001 0.000 1.582 52 H HN 0.224 nan 8.280 nan 0.000 0.525 53 T N 1.195 115.821 114.554 0.120 0.000 2.720 53 T HA -0.192 4.158 4.350 0.000 0.000 0.268 53 T C 1.896 176.653 174.700 0.095 0.000 1.037 53 T CA 1.405 63.557 62.100 0.086 0.000 1.144 53 T CB 0.241 69.145 68.868 0.059 0.000 0.864 53 T HN 0.579 nan 8.240 nan 0.000 0.444 54 E N 0.078 120.334 120.200 0.093 0.000 2.153 54 E HA -0.057 4.293 4.350 0.000 0.000 0.194 54 E C 2.071 178.743 176.600 0.120 0.000 0.988 54 E CA 0.723 57.173 56.400 0.083 0.000 0.811 54 E CB -0.132 29.594 29.700 0.043 0.000 0.746 54 E HN 0.493 nan 8.360 nan 0.000 0.466 55 I N -0.227 120.420 120.570 0.128 0.000 2.353 55 I HA -0.209 3.961 4.170 0.000 0.000 0.248 55 I C 2.195 178.446 176.117 0.224 0.000 1.119 55 I CA 0.336 61.743 61.300 0.178 0.000 1.417 55 I CB 0.042 38.125 38.000 0.138 0.000 1.078 55 I HN 0.029 nan 8.210 nan 0.000 0.421 56 V N 0.755 120.765 119.914 0.160 0.000 2.237 56 V HA -0.320 3.801 4.120 0.000 0.000 0.245 56 V C 2.349 178.501 176.094 0.097 0.000 1.046 56 V CA 2.047 64.415 62.300 0.112 0.000 1.007 56 V CB -0.555 31.316 31.823 0.079 0.000 0.638 56 V HN 0.406 nan 8.190 nan 0.000 0.445 57 E N -0.853 119.408 120.200 0.102 0.000 2.171 57 E HA -0.280 4.070 4.350 0.000 0.000 0.197 57 E C 1.937 178.601 176.600 0.107 0.000 0.997 57 E CA 1.774 58.225 56.400 0.085 0.000 0.810 57 E CB -0.223 29.527 29.700 0.083 0.000 0.738 57 E HN 0.669 nan 8.360 nan 0.000 0.467 58 F N 0.776 120.737 119.950 0.018 0.000 2.113 58 F HA -0.122 4.405 4.527 0.000 0.000 0.297 58 F C 1.739 177.547 175.800 0.015 0.000 1.103 58 F CA 1.215 59.224 58.000 0.015 0.000 1.248 58 F CB -0.236 38.773 39.000 0.015 0.000 0.999 58 F HN -0.088 nan 8.300 nan 0.000 0.475 59 L N 0.113 121.222 121.223 -0.190 0.000 2.083 59 L HA -0.223 4.117 4.340 0.000 0.000 0.209 59 L C 2.523 179.265 176.870 -0.214 0.000 1.083 59 L CA 1.085 55.750 54.840 -0.292 0.000 0.752 59 L CB -0.814 41.217 42.059 -0.046 0.000 0.899 59 L HN 0.263 nan 8.230 nan 0.000 0.433 60 L N -0.338 120.819 121.223 -0.111 0.000 2.046 60 L HA -0.234 4.107 4.340 0.000 0.000 0.208 60 L C 2.798 179.609 176.870 -0.099 0.000 1.077 60 L CA 1.433 56.224 54.840 -0.082 0.000 0.747 60 L CB -0.737 41.299 42.059 -0.037 0.000 0.896 60 L HN 0.451 nan 8.230 nan 0.000 0.432 61 Q N 0.541 120.274 119.800 -0.111 0.000 2.135 61 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 61 Q C 2.251 178.164 176.000 -0.144 0.000 0.981 61 Q CA 1.648 57.390 55.803 -0.102 0.000 0.856 61 Q CB -0.231 28.461 28.738 -0.077 0.000 0.902 61 Q HN 0.371 nan 8.270 nan 0.000 0.425 62 L N 0.120 121.190 121.223 -0.254 0.000 2.261 62 L HA -0.037 4.303 4.340 0.000 0.000 0.216 62 L C 1.508 178.291 176.870 -0.145 0.000 1.114 62 L CA 2.193 56.880 54.840 -0.256 0.000 0.777 62 L CB -0.368 41.448 42.059 -0.406 0.000 0.910 62 L HN 0.626 nan 8.230 nan 0.000 0.440 63 G N -1.707 107.023 108.800 -0.116 0.000 2.163 63 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 63 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 63 G C 0.371 175.232 174.900 -0.064 0.000 0.991 63 G CA 0.127 45.182 45.100 -0.074 0.000 0.653 63 G HN 0.532 nan 8.290 nan 0.000 0.518 64 V N -1.254 118.612 119.914 -0.080 0.000 3.096 64 V HA 0.640 4.760 4.120 0.000 0.000 0.306 64 V C -1.170 174.897 176.094 -0.046 0.000 1.088 64 V CA -1.583 60.682 62.300 -0.059 0.000 1.129 64 V CB 0.186 31.971 31.823 -0.063 0.000 1.014 64 V HN 0.108 nan 8.190 nan 0.000 0.486 65 P HA 0.192 nan 4.420 nan 0.000 0.266 65 P C 0.454 177.727 177.300 -0.045 0.000 1.195 65 P CA -0.038 63.047 63.100 -0.026 0.000 0.768 65 P CB 0.861 32.557 31.700 -0.007 0.000 0.838 66 V N 2.350 122.242 119.914 -0.038 0.000 3.431 66 V HA 0.050 4.170 4.120 0.000 0.000 0.253 66 V C 1.072 177.144 176.094 -0.036 0.000 1.184 66 V CA 1.208 63.480 62.300 -0.048 0.000 1.104 66 V CB -0.602 31.200 31.823 -0.034 0.000 0.799 66 V HN 0.547 nan 8.190 nan 0.000 0.462 67 N N -0.516 118.180 118.700 -0.006 0.000 2.187 67 N HA 0.096 4.836 4.740 0.000 0.000 0.212 67 N C -0.613 174.940 175.510 0.071 0.000 1.152 67 N CA -0.274 52.792 53.050 0.026 0.000 0.872 67 N CB 0.591 39.090 38.487 0.019 0.000 1.025 67 N HN 0.316 nan 8.380 nan 0.000 0.514 68 D N 2.005 122.453 120.400 0.079 0.000 2.390 68 D HA 0.069 4.709 4.640 0.000 0.000 0.249 68 D C 0.143 176.594 176.300 0.251 0.000 1.144 68 D CA 0.582 54.664 54.000 0.137 0.000 0.880 68 D CB 0.920 41.800 40.800 0.134 0.000 1.182 68 D HN 0.049 nan 8.370 nan 0.000 0.451 69 K N 2.039 122.541 120.400 0.170 0.000 2.118 69 K HA 0.186 4.507 4.320 0.000 0.000 0.267 69 K C 0.211 176.832 176.600 0.034 0.000 0.991 69 K CA -0.856 55.517 56.287 0.143 0.000 0.916 69 K CB 1.045 33.601 32.500 0.094 0.000 1.041 69 K HN 0.439 nan 8.250 nan 0.000 0.455 70 D N 0.650 120.994 120.400 -0.094 0.000 2.447 70 D HA -0.016 4.624 4.640 0.000 0.000 0.265 70 D C 0.379 176.631 176.300 -0.079 0.000 1.250 70 D CA -0.327 53.550 54.000 -0.204 0.000 1.046 70 D CB 0.319 40.858 40.800 -0.434 0.000 1.095 70 D HN 0.363 nan 8.370 nan 0.000 0.555 71 D N -0.627 119.721 120.400 -0.086 0.000 2.191 71 D HA -0.170 4.470 4.640 0.000 0.000 0.195 71 D C 1.549 177.842 176.300 -0.012 0.000 1.003 71 D CA 2.488 56.463 54.000 -0.042 0.000 0.867 71 D CB -0.378 40.393 40.800 -0.048 0.000 0.926 71 D HN 0.539 nan 8.370 nan 0.000 0.450 72 A N -1.273 121.543 122.820 -0.008 0.000 2.275 72 A HA 0.480 4.801 4.320 0.000 0.000 0.212 72 A C 1.706 179.398 177.584 0.180 0.000 1.201 72 A CA 0.935 53.023 52.037 0.085 0.000 0.843 72 A CB -0.076 18.960 19.000 0.059 0.000 0.873 72 A HN 0.272 nan 8.150 nan 0.000 0.492 73 G N -2.456 106.409 108.800 0.108 0.000 2.141 73 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 73 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 73 G C -0.287 174.599 174.900 -0.024 0.000 0.982 73 G CA 0.030 45.154 45.100 0.040 0.000 0.662 73 G HN 0.377 nan 8.290 nan 0.000 0.527 74 W N 2.291 123.455 121.300 -0.227 0.000 2.311 74 W HA 0.611 5.271 4.660 0.000 0.000 0.310 74 W C 1.124 177.661 176.519 0.030 0.000 1.274 74 W CA -0.082 57.122 57.345 -0.235 0.000 1.215 74 W CB 0.928 30.248 29.460 -0.234 0.000 1.227 74 W HN 0.491 nan 8.180 nan 0.000 0.523 75 S N 3.317 119.288 115.700 0.452 0.000 2.669 75 S HA 0.381 4.851 4.470 0.000 0.000 0.270 75 S C -1.794 173.023 174.600 0.361 0.000 1.225 75 S CA -1.144 57.289 58.200 0.388 0.000 0.991 75 S CB 1.579 64.952 63.200 0.287 0.000 0.987 75 S HN 0.229 nan 8.310 nan 0.000 0.552 76 P HA -0.129 nan 4.420 nan 0.000 0.215 76 P C 1.659 179.019 177.300 0.100 0.000 1.157 76 P CA 0.660 63.812 63.100 0.088 0.000 0.874 76 P CB -0.055 31.596 31.700 -0.082 0.000 0.790 77 L N -1.315 119.939 121.223 0.051 0.000 2.042 77 L HA -0.213 4.127 4.340 0.000 0.000 0.210 77 L C 2.199 179.076 176.870 0.012 0.000 1.076 77 L CA 2.028 56.864 54.840 -0.006 0.000 0.749 77 L CB -1.381 40.629 42.059 -0.082 0.000 0.893 77 L HN 0.049 nan 8.230 nan 0.000 0.432 78 H N -1.005 118.085 119.070 0.034 0.000 2.319 78 H HA -0.163 4.393 4.556 0.000 0.000 0.299 78 H C 2.266 177.661 175.328 0.112 0.000 1.092 78 H CA 2.367 58.396 56.048 -0.032 0.000 1.302 78 H CB -0.141 29.502 29.762 -0.198 0.000 1.373 78 H HN 0.332 nan 8.280 nan 0.000 0.497 79 I N 0.017 120.837 120.570 0.417 0.000 2.226 79 I HA -0.279 3.891 4.170 0.000 0.000 0.245 79 I C 2.591 178.814 176.117 0.178 0.000 1.100 79 I CA 1.006 62.512 61.300 0.344 0.000 1.374 79 I CB -0.229 37.894 38.000 0.206 0.000 1.057 79 I HN 0.345 nan 8.210 nan 0.000 0.413 80 A N 0.429 123.323 122.820 0.122 0.000 1.898 80 A HA -0.012 4.308 4.320 0.000 0.000 0.214 80 A C 2.525 180.146 177.584 0.061 0.000 1.183 80 A CA 1.381 53.458 52.037 0.068 0.000 0.622 80 A CB -0.748 18.278 19.000 0.044 0.000 0.824 80 A HN 0.390 nan 8.150 nan 0.000 0.444 81 A N -0.593 122.264 122.820 0.063 0.000 1.877 81 A HA -0.140 4.180 4.320 0.000 0.000 0.216 81 A C 2.503 180.139 177.584 0.086 0.000 1.186 81 A CA 2.271 54.342 52.037 0.055 0.000 0.620 81 A CB -1.068 17.957 19.000 0.041 0.000 0.822 81 A HN 0.554 nan 8.150 nan 0.000 0.443 82 S N -0.451 115.321 115.700 0.121 0.000 2.356 82 S HA -0.047 4.424 4.470 0.000 0.000 0.223 82 S C 2.039 176.698 174.600 0.098 0.000 1.032 82 S CA 1.592 59.872 58.200 0.134 0.000 1.005 82 S CB -0.436 62.846 63.200 0.136 0.000 0.867 82 S HN 0.853 nan 8.310 nan 0.000 0.449 83 A N -0.330 122.537 122.820 0.080 0.000 2.167 83 A HA 0.441 4.761 4.320 0.000 0.000 0.214 83 A C 1.595 179.197 177.584 0.030 0.000 1.151 83 A CA 1.019 53.084 52.037 0.046 0.000 0.735 83 A CB -1.016 18.003 19.000 0.032 0.000 0.802 83 A HN 1.458 nan 8.150 nan 0.000 0.467 84 G N -0.653 108.167 108.800 0.033 0.000 2.165 84 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 84 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 84 G C -0.146 174.761 174.900 0.012 0.000 1.035 84 G CA -0.135 44.977 45.100 0.019 0.000 0.744 84 G HN 0.326 nan 8.290 nan 0.000 0.501 85 R N 0.780 121.288 120.500 0.013 0.000 2.870 85 R HA 0.318 4.658 4.340 0.000 0.000 0.254 85 R C 0.914 177.221 176.300 0.011 0.000 1.392 85 R CA -0.629 55.475 56.100 0.007 0.000 1.322 85 R CB 0.129 30.433 30.300 0.005 0.000 1.205 85 R HN 0.267 nan 8.270 nan 0.000 0.597 86 D N 1.703 122.111 120.400 0.013 0.000 2.126 86 D HA -0.210 4.430 4.640 0.000 0.000 0.190 86 D C 1.083 177.391 176.300 0.014 0.000 1.001 86 D CA 1.744 55.752 54.000 0.015 0.000 0.841 86 D CB 0.354 41.165 40.800 0.019 0.000 0.949 86 D HN 0.482 nan 8.370 nan 0.000 0.446 87 E N -0.408 119.801 120.200 0.015 0.000 2.152 87 E HA -0.008 4.342 4.350 0.000 0.000 0.192 87 E C 2.229 178.839 176.600 0.017 0.000 0.983 87 E CA 0.255 56.665 56.400 0.017 0.000 0.818 87 E CB 0.036 29.748 29.700 0.020 0.000 0.758 87 E HN 0.309 nan 8.360 nan 0.000 0.467 88 I N 0.177 120.758 120.570 0.018 0.000 2.252 88 I HA -0.239 3.932 4.170 0.000 0.000 0.245 88 I C 2.071 178.195 176.117 0.011 0.000 1.102 88 I CA 0.624 61.936 61.300 0.019 0.000 1.385 88 I CB -0.071 37.943 38.000 0.023 0.000 1.064 88 I HN 0.005 nan 8.210 nan 0.000 0.414 89 V N 1.006 120.925 119.914 0.008 0.000 2.287 89 V HA -0.360 3.760 4.120 0.000 0.000 0.248 89 V C 2.513 178.605 176.094 -0.004 0.000 1.053 89 V CA 2.133 64.433 62.300 -0.001 0.000 1.027 89 V CB -0.705 31.116 31.823 -0.003 0.000 0.646 89 V HN 0.418 nan 8.190 nan 0.000 0.447 90 K N 0.079 120.480 120.400 0.001 0.000 2.032 90 K HA -0.188 4.132 4.320 0.000 0.000 0.209 90 K C 2.190 178.790 176.600 0.001 0.000 1.048 90 K CA 1.630 57.918 56.287 0.002 0.000 0.927 90 K CB -0.370 32.134 32.500 0.007 0.000 0.712 90 K HN 0.435 nan 8.250 nan 0.000 0.441 91 A N 0.821 123.644 122.820 0.005 0.000 1.898 91 A HA -0.130 4.190 4.320 0.000 0.000 0.216 91 A C 1.988 179.570 177.584 -0.003 0.000 1.181 91 A CA 1.089 53.130 52.037 0.005 0.000 0.620 91 A CB -0.553 18.454 19.000 0.013 0.000 0.819 91 A HN 0.269 nan 8.150 nan 0.000 0.442 92 L N -0.230 120.990 121.223 -0.005 0.000 1.994 92 L HA -0.136 4.204 4.340 0.000 0.000 0.208 92 L C 2.550 179.409 176.870 -0.018 0.000 1.071 92 L CA 1.593 56.425 54.840 -0.014 0.000 0.745 92 L CB -1.092 40.958 42.059 -0.015 0.000 0.892 92 L HN 0.396 nan 8.230 nan 0.000 0.431 93 L N -1.220 119.992 121.223 -0.018 0.000 2.042 93 L HA -0.165 4.175 4.340 0.000 0.000 0.210 93 L C 2.492 179.353 176.870 -0.015 0.000 1.076 93 L CA 1.371 56.198 54.840 -0.021 0.000 0.749 93 L CB -1.265 40.780 42.059 -0.023 0.000 0.893 93 L HN 0.416 nan 8.230 nan 0.000 0.432 94 G N -0.570 108.224 108.800 -0.010 0.000 2.450 94 G HA2 -0.239 3.722 3.960 0.000 0.000 0.220 94 G HA3 -0.239 3.722 3.960 0.000 0.000 0.220 94 G C 1.587 176.481 174.900 -0.009 0.000 1.130 94 G CA 0.461 45.557 45.100 -0.006 0.000 0.760 94 G HN 0.088 nan 8.290 nan 0.000 0.557 95 K N 0.473 120.866 120.400 -0.012 0.000 2.469 95 K HA 0.205 4.525 4.320 0.000 0.000 0.201 95 K C 1.311 177.900 176.600 -0.017 0.000 1.028 95 K CA 0.410 56.688 56.287 -0.015 0.000 1.170 95 K CB -0.014 32.475 32.500 -0.019 0.000 0.874 95 K HN 0.358 nan 8.250 nan 0.000 0.507 96 G N 0.657 109.447 108.800 -0.016 0.000 2.131 96 G HA2 -0.269 3.691 3.960 0.000 0.000 0.223 96 G HA3 -0.269 3.691 3.960 0.000 0.000 0.223 96 G C 0.246 175.134 174.900 -0.019 0.000 0.990 96 G CA 0.103 45.194 45.100 -0.016 0.000 0.671 96 G HN 0.472 nan 8.290 nan 0.000 0.521 97 A N -0.346 122.460 122.820 -0.023 0.000 2.531 97 A HA 0.543 4.864 4.320 0.000 0.000 0.236 97 A C 0.672 178.236 177.584 -0.034 0.000 1.062 97 A CA 1.041 53.061 52.037 -0.028 0.000 0.760 97 A CB 0.406 19.387 19.000 -0.033 0.000 0.995 97 A HN 1.072 nan 8.150 nan 0.000 0.501 98 Q N 2.016 121.796 119.800 -0.033 0.000 2.295 98 Q HA 0.331 4.671 4.340 0.000 0.000 0.259 98 Q C 0.230 176.187 176.000 -0.071 0.000 0.976 98 Q CA 0.304 56.084 55.803 -0.039 0.000 0.923 98 Q CB 1.258 29.983 28.738 -0.021 0.000 1.185 98 Q HN 0.558 nan 8.270 nan 0.000 0.410 99 V N 4.367 124.239 119.914 -0.071 0.000 3.052 99 V HA 0.080 4.200 4.120 0.000 0.000 0.254 99 V C 0.196 176.226 176.094 -0.106 0.000 1.100 99 V CA 1.065 63.308 62.300 -0.095 0.000 1.112 99 V CB 0.012 31.790 31.823 -0.076 0.000 0.738 99 V HN 0.773 nan 8.190 nan 0.000 0.469 100 N N 0.987 119.642 118.700 -0.076 0.000 2.328 100 N HA 0.327 5.067 4.740 0.000 0.000 0.247 100 N C 0.243 175.729 175.510 -0.039 0.000 1.165 100 N CA 0.471 53.486 53.050 -0.058 0.000 0.873 100 N CB 0.811 39.276 38.487 -0.036 0.000 1.125 100 N HN 0.448 nan 8.380 nan 0.000 0.513 101 A N 0.594 123.375 122.820 -0.066 0.000 2.445 101 A HA 0.399 4.719 4.320 0.000 0.000 0.242 101 A C 0.487 178.124 177.584 0.087 0.000 1.075 101 A CA -0.179 51.858 52.037 0.000 0.000 0.777 101 A CB 0.355 19.350 19.000 -0.008 0.000 1.013 101 A HN 0.060 nan 8.150 nan 0.000 0.493 102 V N 0.995 120.993 119.914 0.141 0.000 2.604 102 V HA 0.611 4.732 4.120 0.000 0.000 0.305 102 V C -0.220 175.879 176.094 0.008 0.000 1.043 102 V CA -1.061 61.296 62.300 0.094 0.000 0.888 102 V CB 1.308 33.134 31.823 0.006 0.000 0.995 102 V HN 1.055 nan 8.190 nan 0.000 0.429 103 N N 2.958 121.534 118.700 -0.205 0.000 2.431 103 N HA 0.246 4.986 4.740 0.000 0.000 0.289 103 N C 0.624 176.023 175.510 -0.186 0.000 1.277 103 N CA -0.503 52.358 53.050 -0.315 0.000 0.972 103 N CB 0.256 38.338 38.487 -0.675 0.000 1.143 103 N HN 0.697 nan 8.380 nan 0.000 0.578 104 Q N -1.314 118.426 119.800 -0.100 0.000 2.436 104 Q HA 0.099 4.439 4.340 0.000 0.000 0.209 104 Q C 0.155 176.124 176.000 -0.052 0.000 0.965 104 Q CA 0.590 56.385 55.803 -0.012 0.000 0.910 104 Q CB -0.146 28.617 28.738 0.042 0.000 0.980 104 Q HN 0.519 nan 8.270 nan 0.000 0.491 105 N N -0.413 118.167 118.700 -0.201 0.000 2.353 105 N HA 0.026 4.766 4.740 0.000 0.000 0.185 105 N C 0.894 175.819 175.510 -0.975 0.000 1.098 105 N CA 0.945 53.776 53.050 -0.366 0.000 0.872 105 N CB 1.155 39.556 38.487 -0.143 0.000 0.970 105 N HN 0.356 nan 8.380 nan 0.000 0.467 106 G N 0.323 108.586 108.800 -0.896 0.000 2.141 106 G HA2 -0.261 3.699 3.960 0.000 0.000 0.231 106 G HA3 -0.261 3.699 3.960 0.000 0.000 0.231 106 G C -0.004 174.638 174.900 -0.430 0.000 0.984 106 G CA -0.113 44.546 45.100 -0.735 0.000 0.660 106 G HN 0.356 nan 8.290 nan 0.000 0.525 107 C N 2.483 121.526 119.300 -0.428 0.000 2.499 107 C HA 0.667 5.127 4.460 0.000 0.000 0.386 107 C C 1.443 176.453 174.990 0.033 0.000 1.293 107 C CA 0.180 58.944 59.018 -0.423 0.000 1.884 107 C CB -0.165 27.210 27.740 -0.608 0.000 2.509 107 C HN 0.778 nan 8.230 nan 0.000 0.566 108 T N 1.772 116.484 114.554 0.264 0.000 2.828 108 T HA 0.203 4.553 4.350 0.000 0.000 0.290 108 T C -1.762 172.979 174.700 0.068 0.000 1.019 108 T CA -1.131 61.057 62.100 0.146 0.000 1.031 108 T CB 0.560 69.454 68.868 0.044 0.000 1.001 108 T HN 0.380 nan 8.240 nan 0.000 0.531 109 P HA -0.096 nan 4.420 nan 0.000 0.216 109 P C 1.593 178.896 177.300 0.004 0.000 1.150 109 P CA 0.447 63.490 63.100 -0.096 0.000 0.843 109 P CB -0.061 31.496 31.700 -0.239 0.000 0.787 110 L N -1.468 119.711 121.223 -0.074 0.000 2.141 110 L HA -0.153 4.187 4.340 0.000 0.000 0.209 110 L C 2.300 179.103 176.870 -0.110 0.000 1.094 110 L CA 1.886 56.663 54.840 -0.105 0.000 0.763 110 L CB -1.274 40.681 42.059 -0.172 0.000 0.908 110 L HN 0.080 nan 8.230 nan 0.000 0.437 111 H N -1.346 117.642 119.070 -0.138 0.000 2.319 111 H HA -0.207 4.349 4.556 0.000 0.000 0.299 111 H C 2.102 177.296 175.328 -0.224 0.000 1.092 111 H CA 2.583 58.495 56.048 -0.227 0.000 1.302 111 H CB -0.372 29.143 29.762 -0.411 0.000 1.373 111 H HN 0.460 nan 8.280 nan 0.000 0.497 112 Y N 0.150 120.502 120.300 0.087 0.000 2.337 112 Y HA -0.051 4.500 4.550 0.000 0.000 0.293 112 Y C 2.768 178.685 175.900 0.029 0.000 1.123 112 Y CA 0.485 58.615 58.100 0.051 0.000 1.201 112 Y CB 0.012 38.487 38.460 0.026 0.000 1.011 112 Y HN 0.173 nan 8.280 nan 0.000 0.545 113 A N 0.293 123.193 122.820 0.133 0.000 1.873 113 A HA -0.137 4.183 4.320 0.000 0.000 0.215 113 A C 2.400 179.990 177.584 0.009 0.000 1.186 113 A CA 1.668 53.734 52.037 0.048 0.000 0.616 113 A CB -1.161 17.841 19.000 0.004 0.000 0.823 113 A HN 0.390 nan 8.150 nan 0.000 0.442 114 A N -1.013 121.808 122.820 0.002 0.000 1.902 114 A HA -0.105 4.215 4.320 0.000 0.000 0.217 114 A C 2.487 180.080 177.584 0.016 0.000 1.181 114 A CA 2.198 54.232 52.037 -0.005 0.000 0.623 114 A CB -0.878 18.112 19.000 -0.017 0.000 0.818 114 A HN 0.503 nan 8.150 nan 0.000 0.443 115 S N -0.824 114.903 115.700 0.045 0.000 2.371 115 S HA -0.056 4.414 4.470 0.000 0.000 0.224 115 S C 1.692 176.331 174.600 0.065 0.000 1.029 115 S CA 1.161 59.399 58.200 0.064 0.000 0.978 115 S CB -0.179 63.075 63.200 0.091 0.000 0.833 115 S HN 0.534 nan 8.310 nan 0.000 0.466 116 K N 0.963 121.408 120.400 0.074 0.000 2.417 116 K HA 0.184 4.504 4.320 0.000 0.000 0.196 116 K C 0.161 176.747 176.600 -0.022 0.000 1.023 116 K CA -0.050 56.269 56.287 0.052 0.000 1.122 116 K CB 0.054 32.607 32.500 0.090 0.000 0.850 116 K HN 0.247 nan 8.250 nan 0.000 0.521 117 N N 1.881 120.537 118.700 -0.074 0.000 2.780 117 N HA -0.115 4.625 4.740 0.000 0.000 0.248 117 N C -1.168 174.064 175.510 -0.462 0.000 1.102 117 N CA 0.399 53.309 53.050 -0.233 0.000 0.697 117 N CB -0.542 37.857 38.487 -0.146 0.000 1.028 117 N HN 0.132 nan 8.380 nan 0.000 0.554 118 R N 1.047 121.390 120.500 -0.262 0.000 2.891 118 R HA 0.167 4.507 4.340 0.000 0.000 0.248 118 R C 1.251 177.453 176.300 -0.165 0.000 1.439 118 R CA -0.310 55.676 56.100 -0.190 0.000 1.288 118 R CB -0.422 29.845 30.300 -0.055 0.000 1.212 118 R HN 0.370 nan 8.270 nan 0.000 0.605 119 H N 1.269 120.357 119.070 0.031 0.000 2.387 119 H HA -0.089 4.467 4.556 0.000 0.000 0.299 119 H C 0.796 176.138 175.328 0.024 0.000 1.090 119 H CA 1.417 57.484 56.048 0.032 0.000 1.332 119 H CB 0.593 30.375 29.762 0.034 0.000 1.386 119 H HN 0.528 nan 8.280 nan 0.000 0.516 120 E N 0.217 120.496 120.200 0.133 0.000 2.276 120 E HA 0.034 4.384 4.350 0.000 0.000 0.193 120 E C 2.240 178.863 176.600 0.038 0.000 0.983 120 E CA 0.103 56.554 56.400 0.085 0.000 0.861 120 E CB 0.252 29.998 29.700 0.077 0.000 0.817 120 E HN 0.381 nan 8.360 nan 0.000 0.485 121 I N 1.862 122.444 120.570 0.020 0.000 2.353 121 I HA -0.188 3.982 4.170 0.000 0.000 0.248 121 I C 2.600 178.700 176.117 -0.028 0.000 1.119 121 I CA 0.824 62.121 61.300 -0.005 0.000 1.417 121 I CB -0.194 37.804 38.000 -0.003 0.000 1.078 121 I HN 0.048 nan 8.210 nan 0.000 0.421 122 A N 0.431 123.237 122.820 -0.022 0.000 1.877 122 A HA -0.158 4.162 4.320 0.000 0.000 0.216 122 A C 2.416 179.933 177.584 -0.112 0.000 1.186 122 A CA 1.701 53.705 52.037 -0.054 0.000 0.620 122 A CB -0.962 18.029 19.000 -0.015 0.000 0.822 122 A HN 0.221 nan 8.150 nan 0.000 0.443 123 V N 0.166 120.048 119.914 -0.053 0.000 2.287 123 V HA -0.359 3.761 4.120 0.000 0.000 0.248 123 V C 2.682 178.705 176.094 -0.119 0.000 1.053 123 V CA 2.388 64.642 62.300 -0.076 0.000 1.027 123 V CB -0.776 31.087 31.823 0.068 0.000 0.646 123 V HN 0.589 nan 8.190 nan 0.000 0.447 124 M N -0.884 118.680 119.600 -0.059 0.000 2.108 124 M HA -0.196 4.284 4.480 0.000 0.000 0.261 124 M C 2.202 178.448 176.300 -0.090 0.000 1.066 124 M CA 1.964 57.233 55.300 -0.052 0.000 1.107 124 M CB -0.552 32.031 32.600 -0.027 0.000 1.356 124 M HN 0.272 nan 8.290 nan 0.000 0.406 125 L N -0.133 121.021 121.223 -0.115 0.000 2.027 125 L HA -0.193 4.147 4.340 0.000 0.000 0.206 125 L C 2.394 179.158 176.870 -0.176 0.000 1.074 125 L CA 1.110 55.874 54.840 -0.127 0.000 0.745 125 L CB -0.583 41.402 42.059 -0.122 0.000 0.898 125 L HN 0.291 nan 8.230 nan 0.000 0.433 126 L N -0.717 120.327 121.223 -0.298 0.000 2.056 126 L HA -0.188 4.153 4.340 0.000 0.000 0.207 126 L C 2.637 179.305 176.870 -0.336 0.000 1.078 126 L CA 1.196 55.767 54.840 -0.448 0.000 0.749 126 L CB -0.446 41.015 42.059 -0.996 0.000 0.901 126 L HN 0.253 nan 8.230 nan 0.000 0.433 127 E N -0.030 120.000 120.200 -0.284 0.000 2.268 127 E HA -0.126 4.225 4.350 0.000 0.000 0.195 127 E C 1.841 178.430 176.600 -0.017 0.000 0.995 127 E CA 0.939 57.322 56.400 -0.029 0.000 0.836 127 E CB 0.054 29.788 29.700 0.058 0.000 0.763 127 E HN 0.509 nan 8.360 nan 0.000 0.491 128 G N -0.672 108.093 108.800 -0.057 0.000 3.141 128 G HA2 0.178 4.138 3.960 0.000 0.000 0.218 128 G HA3 0.178 4.138 3.960 0.000 0.000 0.218 128 G C 0.907 175.783 174.900 -0.041 0.000 1.170 128 G CA 0.342 45.419 45.100 -0.039 0.000 0.769 128 G HN 0.350 nan 8.290 nan 0.000 0.546 129 G N -1.522 107.250 108.800 -0.047 0.000 2.175 129 G HA2 0.183 4.143 3.960 0.000 0.000 0.182 129 G HA3 0.183 4.143 3.960 0.000 0.000 0.182 129 G C 0.442 175.312 174.900 -0.050 0.000 1.003 129 G CA -0.017 45.062 45.100 -0.035 0.000 0.666 129 G HN 1.185 nan 8.290 nan 0.000 0.506 130 A N 0.131 122.903 122.820 -0.081 0.000 2.440 130 A HA 0.573 4.894 4.320 0.000 0.000 0.251 130 A C 0.517 178.057 177.584 -0.075 0.000 1.089 130 A CA 0.353 52.337 52.037 -0.089 0.000 0.779 130 A CB 0.319 19.246 19.000 -0.123 0.000 1.022 130 A HN 0.769 nan 8.150 nan 0.000 0.492 131 N N 2.975 121.638 118.700 -0.062 0.000 2.420 131 N HA 0.207 4.947 4.740 0.000 0.000 0.262 131 N C -1.399 174.070 175.510 -0.069 0.000 1.144 131 N CA -2.019 51.002 53.050 -0.047 0.000 0.952 131 N CB 0.996 39.464 38.487 -0.032 0.000 1.081 131 N HN 0.330 nan 8.380 nan 0.000 0.480 132 P HA 0.022 nan 4.420 nan 0.000 0.225 132 P C -0.260 177.003 177.300 -0.062 0.000 1.156 132 P CA 0.780 63.843 63.100 -0.061 0.000 0.787 132 P CB 0.531 32.226 31.700 -0.008 0.000 0.802 133 D N -0.092 120.288 120.400 -0.033 0.000 2.339 133 D HA 0.174 4.814 4.640 0.000 0.000 0.217 133 D C 0.729 177.030 176.300 0.002 0.000 1.050 133 D CA -0.049 53.947 54.000 -0.006 0.000 0.856 133 D CB -0.387 40.419 40.800 0.009 0.000 0.922 133 D HN 0.080 nan 8.370 nan 0.000 0.518 134 A N 1.427 124.231 122.820 -0.027 0.000 2.580 134 A HA -0.017 4.304 4.320 0.000 0.000 0.244 134 A C 0.560 178.207 177.584 0.106 0.000 1.045 134 A CA 0.482 52.529 52.037 0.018 0.000 0.761 134 A CB 0.077 19.069 19.000 -0.012 0.000 0.962 134 A HN -0.017 nan 8.150 nan 0.000 0.512 135 K N 2.607 123.081 120.400 0.123 0.000 2.164 135 K HA 0.378 4.698 4.320 0.000 0.000 0.258 135 K C -0.584 176.064 176.600 0.081 0.000 0.951 135 K CA -0.704 55.661 56.287 0.130 0.000 0.844 135 K CB 1.556 34.098 32.500 0.070 0.000 1.099 135 K HN 0.851 nan 8.250 nan 0.000 0.435 136 D N -0.114 120.270 120.400 -0.027 0.000 2.453 136 D HA 0.010 4.651 4.640 0.000 0.000 0.282 136 D C 0.854 177.102 176.300 -0.088 0.000 1.222 136 D CA 0.077 53.946 54.000 -0.219 0.000 1.079 136 D CB 0.198 40.709 40.800 -0.480 0.000 1.128 136 D HN 0.416 nan 8.370 nan 0.000 0.568 137 H N -2.054 116.878 119.070 -0.231 0.000 2.529 137 H HA 0.036 4.592 4.556 0.000 0.000 0.277 137 H C 0.396 175.449 175.328 -0.458 0.000 0.999 137 H CA 0.672 56.520 56.048 -0.333 0.000 1.256 137 H CB -0.208 29.299 29.762 -0.424 0.000 1.402 137 H HN 0.368 nan 8.280 nan 0.000 0.566 138 Y N 0.412 120.716 120.300 0.007 0.000 2.493 138 Y HA 0.120 4.670 4.550 0.000 0.000 0.275 138 Y C 0.467 176.317 175.900 -0.083 0.000 1.183 138 Y CA -0.380 57.694 58.100 -0.045 0.000 1.258 138 Y CB -0.065 38.354 38.460 -0.069 0.000 1.108 138 Y HN 0.111 nan 8.280 nan 0.000 0.521 139 E N -0.847 119.364 120.200 0.018 0.000 2.586 139 E HA -0.222 4.129 4.350 0.000 0.000 0.259 139 E C 0.050 176.600 176.600 -0.082 0.000 1.107 139 E CA 0.295 56.690 56.400 -0.009 0.000 0.754 139 E CB -1.197 28.505 29.700 0.002 0.000 1.335 139 E HN 0.393 nan 8.360 nan 0.000 0.411 140 A N 0.724 123.480 122.820 -0.106 0.000 2.312 140 A HA 0.702 5.022 4.320 0.000 0.000 0.328 140 A C 0.525 178.178 177.584 0.115 0.000 1.158 140 A CA 0.141 52.022 52.037 -0.261 0.000 0.821 140 A CB 1.054 19.907 19.000 -0.245 0.000 1.170 140 A HN 0.200 nan 8.150 nan 0.000 0.490 141 T N -1.759 112.979 114.554 0.308 0.000 2.923 141 T HA 0.595 4.945 4.350 0.000 0.000 0.281 141 T C 1.299 176.098 174.700 0.164 0.000 0.995 141 T CA 0.030 62.294 62.100 0.273 0.000 0.985 141 T CB 1.205 70.211 68.868 0.231 0.000 1.114 141 T HN 1.292 nan 8.240 nan 0.000 0.548 142 A N 0.540 123.281 122.820 -0.132 0.000 1.940 142 A HA -0.073 4.247 4.320 0.000 0.000 0.219 142 A C 2.224 179.813 177.584 0.007 0.000 1.176 142 A CA 2.164 54.136 52.037 -0.109 0.000 0.631 142 A CB -1.070 17.808 19.000 -0.202 0.000 0.814 142 A HN 0.858 nan 8.150 nan 0.000 0.446 143 M N -1.069 118.536 119.600 0.009 0.000 2.229 143 M HA -0.069 4.411 4.480 0.000 0.000 0.264 143 M C 1.678 177.961 176.300 -0.028 0.000 1.063 143 M CA 1.815 57.102 55.300 -0.022 0.000 1.114 143 M CB -0.661 31.901 32.600 -0.063 0.000 1.387 143 M HN 0.551 nan 8.290 nan 0.000 0.420 144 H N -0.491 118.592 119.070 0.022 0.000 2.353 144 H HA -0.023 4.533 4.556 0.000 0.000 0.300 144 H C 2.079 177.424 175.328 0.029 0.000 1.090 144 H CA 2.025 58.093 56.048 0.033 0.000 1.327 144 H CB 0.005 29.796 29.762 0.048 0.000 1.383 144 H HN 0.281 nan 8.280 nan 0.000 0.508 145 R N 0.146 120.742 120.500 0.161 0.000 2.075 145 R HA 0.018 4.359 4.340 0.000 0.000 0.232 145 R C 2.474 178.811 176.300 0.062 0.000 1.126 145 R CA 1.007 57.165 56.100 0.097 0.000 0.963 145 R CB -0.564 29.785 30.300 0.082 0.000 0.858 145 R HN 0.335 nan 8.270 nan 0.000 0.435 146 A N 1.519 124.366 122.820 0.045 0.000 1.898 146 A HA -0.040 4.280 4.320 0.000 0.000 0.216 146 A C 2.433 180.031 177.584 0.024 0.000 1.181 146 A CA 1.674 53.730 52.037 0.032 0.000 0.620 146 A CB -0.549 18.465 19.000 0.024 0.000 0.819 146 A HN 0.348 nan 8.150 nan 0.000 0.442 147 A N -0.157 122.669 122.820 0.010 0.000 1.902 147 A HA 0.150 4.470 4.320 0.000 0.000 0.217 147 A C 2.478 180.072 177.584 0.016 0.000 1.181 147 A CA 2.143 54.178 52.037 -0.004 0.000 0.623 147 A CB -0.931 18.048 19.000 -0.034 0.000 0.818 147 A HN 1.030 nan 8.150 nan 0.000 0.443 148 A N -0.511 122.331 122.820 0.036 0.000 1.929 148 A HA -0.061 4.259 4.320 0.000 0.000 0.216 148 A C 2.044 179.649 177.584 0.035 0.000 1.176 148 A CA 1.441 53.503 52.037 0.042 0.000 0.628 148 A CB -0.259 18.775 19.000 0.056 0.000 0.816 148 A HN 0.412 nan 8.150 nan 0.000 0.444 149 K N -1.120 119.303 120.400 0.037 0.000 2.366 149 K HA 0.094 4.414 4.320 0.000 0.000 0.198 149 K C 0.839 177.459 176.600 0.034 0.000 1.044 149 K CA 0.696 57.005 56.287 0.037 0.000 0.973 149 K CB -0.202 32.323 32.500 0.041 0.000 0.767 149 K HN 0.762 nan 8.250 nan 0.000 0.475 150 G N 2.641 111.459 108.800 0.031 0.000 2.401 150 G HA2 -0.232 3.728 3.960 0.000 0.000 0.283 150 G HA3 -0.232 3.728 3.960 0.000 0.000 0.283 150 G C -0.710 174.217 174.900 0.045 0.000 1.117 150 G CA -0.249 44.869 45.100 0.030 0.000 1.051 150 G HN 0.431 nan 8.290 nan 0.000 0.510 151 N N 0.188 118.918 118.700 0.050 0.000 3.044 151 N HA 0.342 5.082 4.740 0.000 0.000 0.254 151 N C 1.547 177.110 175.510 0.088 0.000 1.253 151 N CA -0.861 52.239 53.050 0.083 0.000 0.944 151 N CB 1.007 39.541 38.487 0.078 0.000 1.217 151 N HN 0.255 nan 8.380 nan 0.000 0.498 152 L N 2.651 123.924 121.223 0.084 0.000 1.989 152 L HA -0.178 4.162 4.340 0.000 0.000 0.211 152 L C 2.297 179.254 176.870 0.145 0.000 1.071 152 L CA 1.985 56.869 54.840 0.074 0.000 0.749 152 L CB -0.271 41.838 42.059 0.083 0.000 0.890 152 L HN 0.346 nan 8.230 nan 0.000 0.431 153 K N -1.312 119.194 120.400 0.178 0.000 2.097 153 K HA -0.245 4.075 4.320 0.000 0.000 0.206 153 K C 2.135 178.871 176.600 0.227 0.000 1.049 153 K CA 1.836 58.234 56.287 0.185 0.000 0.933 153 K CB -0.216 32.264 32.500 -0.033 0.000 0.717 153 K HN 0.282 nan 8.250 nan 0.000 0.442 154 M N 1.060 120.810 119.600 0.250 0.000 2.213 154 M HA -0.050 4.430 4.480 0.000 0.000 0.263 154 M C 1.506 177.885 176.300 0.131 0.000 1.062 154 M CA 1.436 56.862 55.300 0.210 0.000 1.105 154 M CB -0.057 32.627 32.600 0.141 0.000 1.385 154 M HN 0.220 nan 8.290 nan 0.000 0.417 155 I N -1.170 119.444 120.570 0.074 0.000 2.315 155 I HA -0.303 3.868 4.170 0.000 0.000 0.248 155 I C 2.253 178.372 176.117 0.003 0.000 1.117 155 I CA 0.870 62.168 61.300 -0.003 0.000 1.404 155 I CB -0.773 37.174 38.000 -0.088 0.000 1.071 155 I HN 0.344 nan 8.210 nan 0.000 0.419 156 H N 0.631 119.741 119.070 0.066 0.000 2.352 156 H HA -0.120 4.436 4.556 0.000 0.000 0.299 156 H C 2.447 177.847 175.328 0.120 0.000 1.097 156 H CA 1.688 57.776 56.048 0.067 0.000 1.311 156 H CB -0.092 29.690 29.762 0.032 0.000 1.377 156 H HN 0.340 nan 8.280 nan 0.000 0.504 157 I N 0.475 121.206 120.570 0.268 0.000 2.142 157 I HA -0.281 3.889 4.170 0.000 0.000 0.240 157 I C 2.542 178.876 176.117 0.362 0.000 1.078 157 I CA 0.908 62.395 61.300 0.311 0.000 1.343 157 I CB -0.289 37.868 38.000 0.262 0.000 1.046 157 I HN 0.104 nan 8.210 nan 0.000 0.405 158 L N 0.145 121.500 121.223 0.220 0.000 2.012 158 L HA -0.254 4.086 4.340 0.000 0.000 0.210 158 L C 2.534 179.499 176.870 0.159 0.000 1.073 158 L CA 1.467 56.405 54.840 0.164 0.000 0.748 158 L CB -0.543 41.556 42.059 0.067 0.000 0.891 158 L HN 0.273 nan 8.230 nan 0.000 0.431 159 L N -1.766 119.530 121.223 0.122 0.000 2.083 159 L HA -0.257 4.083 4.340 0.000 0.000 0.209 159 L C 2.577 179.501 176.870 0.090 0.000 1.083 159 L CA 1.138 56.026 54.840 0.079 0.000 0.752 159 L CB -0.597 41.491 42.059 0.048 0.000 0.899 159 L HN 0.228 nan 8.230 nan 0.000 0.433 160 Y N -0.338 119.975 120.300 0.020 0.000 2.242 160 Y HA -0.244 4.306 4.550 0.000 0.000 0.291 160 Y C 1.696 177.456 175.900 -0.232 0.000 1.137 160 Y CA 1.321 59.352 58.100 -0.116 0.000 1.181 160 Y CB -0.218 38.133 38.460 -0.183 0.000 0.989 160 Y HN 0.086 nan 8.280 nan 0.000 0.527 161 Y N 1.755 122.046 120.300 -0.014 0.000 2.470 161 Y HA 0.158 4.708 4.550 0.000 0.000 0.302 161 Y C 0.273 176.118 175.900 -0.092 0.000 1.194 161 Y CA -0.133 57.913 58.100 -0.091 0.000 1.271 161 Y CB -0.134 38.334 38.460 0.012 0.000 1.092 161 Y HN -0.033 nan 8.280 nan 0.000 0.513 162 K N -1.545 118.848 120.400 -0.012 0.000 3.263 162 K HA -0.166 4.155 4.320 0.000 0.000 0.277 162 K C 0.041 176.645 176.600 0.006 0.000 1.207 162 K CA 0.672 56.942 56.287 -0.029 0.000 0.818 162 K CB -1.994 30.474 32.500 -0.052 0.000 1.313 162 K HN 0.310 nan 8.250 nan 0.000 0.512 163 A N 1.002 123.837 122.820 0.026 0.000 2.445 163 A HA 0.408 4.728 4.320 0.000 0.000 0.242 163 A C 0.582 178.165 177.584 -0.002 0.000 1.075 163 A CA 0.108 52.153 52.037 0.013 0.000 0.777 163 A CB 0.473 19.482 19.000 0.015 0.000 1.013 163 A HN 0.279 nan 8.150 nan 0.000 0.493 164 S N 0.073 115.771 115.700 -0.004 0.000 2.584 164 S HA 0.372 4.842 4.470 0.000 0.000 0.273 164 S C 1.498 176.083 174.600 -0.025 0.000 1.311 164 S CA 0.157 58.353 58.200 -0.007 0.000 1.034 164 S CB 1.157 64.362 63.200 0.007 0.000 0.939 164 S HN 0.936 nan 8.310 nan 0.000 0.513 165 T N -1.010 113.524 114.554 -0.033 0.000 3.022 165 T HA 0.179 4.530 4.350 0.000 0.000 0.250 165 T C 0.592 175.254 174.700 -0.063 0.000 1.060 165 T CA -0.001 62.061 62.100 -0.063 0.000 1.013 165 T CB -0.023 68.811 68.868 -0.058 0.000 0.982 165 T HN 0.414 nan 8.240 nan 0.000 0.508 166 N N 0.778 119.467 118.700 -0.020 0.000 2.235 166 N HA 0.377 5.117 4.740 0.000 0.000 0.231 166 N C -0.200 175.341 175.510 0.053 0.000 1.177 166 N CA -0.208 52.849 53.050 0.011 0.000 0.874 166 N CB 0.730 39.228 38.487 0.018 0.000 1.097 166 N HN 0.466 nan 8.380 nan 0.000 0.518 167 I N 1.495 122.104 120.570 0.065 0.000 2.692 167 I HA -0.030 4.140 4.170 0.000 0.000 0.284 167 I C 0.489 176.742 176.117 0.226 0.000 1.159 167 I CA 0.398 61.778 61.300 0.133 0.000 1.423 167 I CB 0.551 38.645 38.000 0.157 0.000 1.380 167 I HN -0.155 nan 8.210 nan 0.000 0.580 168 Q N 4.410 124.322 119.800 0.187 0.000 2.312 168 Q HA 0.240 4.580 4.340 0.000 0.000 0.263 168 Q C -0.862 175.199 176.000 0.101 0.000 0.995 168 Q CA -0.953 54.958 55.803 0.180 0.000 0.853 168 Q CB 2.152 30.955 28.738 0.109 0.000 1.300 168 Q HN 0.592 nan 8.270 nan 0.000 0.448 169 D N -0.002 120.422 120.400 0.039 0.000 2.447 169 D HA -0.003 4.637 4.640 0.000 0.000 0.265 169 D C 1.064 177.358 176.300 -0.011 0.000 1.250 169 D CA -0.246 53.703 54.000 -0.084 0.000 1.046 169 D CB 0.204 40.854 40.800 -0.250 0.000 1.095 169 D HN 0.545 nan 8.370 nan 0.000 0.555 170 T N -2.958 111.606 114.554 0.016 0.000 2.929 170 T HA -0.141 4.209 4.350 0.000 0.000 0.271 170 T C 1.218 175.927 174.700 0.015 0.000 1.085 170 T CA 1.207 63.331 62.100 0.040 0.000 1.125 170 T CB -0.446 68.490 68.868 0.112 0.000 0.874 170 T HN 0.505 nan 8.240 nan 0.000 0.494 171 E N 0.734 120.927 120.200 -0.012 0.000 2.489 171 E HA 0.358 4.708 4.350 0.000 0.000 0.193 171 E C 1.586 178.148 176.600 -0.063 0.000 1.057 171 E CA 0.248 56.625 56.400 -0.038 0.000 0.866 171 E CB -0.129 29.537 29.700 -0.057 0.000 0.916 171 E HN 0.644 nan 8.360 nan 0.000 0.500 172 G N 1.264 110.038 108.800 -0.043 0.000 2.176 172 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 172 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 172 G C -0.127 174.716 174.900 -0.096 0.000 0.979 172 G CA -0.027 45.044 45.100 -0.048 0.000 0.641 172 G HN 0.298 nan 8.290 nan 0.000 0.530 173 N N 1.509 120.148 118.700 -0.103 0.000 2.520 173 N HA 0.506 5.246 4.740 0.000 0.000 0.273 173 N C 0.655 176.336 175.510 0.284 0.000 1.155 173 N CA 0.580 53.577 53.050 -0.089 0.000 0.967 173 N CB 0.977 39.449 38.487 -0.024 0.000 1.092 173 N HN 0.450 nan 8.380 nan 0.000 0.457 174 T N -0.726 114.090 114.554 0.436 0.000 2.881 174 T HA 0.297 4.648 4.350 0.000 0.000 0.278 174 T C -1.845 172.860 174.700 0.008 0.000 0.982 174 T CA -1.866 60.366 62.100 0.220 0.000 0.989 174 T CB 1.458 70.407 68.868 0.135 0.000 1.058 174 T HN 0.146 nan 8.240 nan 0.000 0.529 175 P HA -0.104 nan 4.420 nan 0.000 0.216 175 P C 1.671 178.913 177.300 -0.097 0.000 1.154 175 P CA 0.449 63.377 63.100 -0.287 0.000 0.865 175 P CB -0.074 31.419 31.700 -0.345 0.000 0.789 176 L N -1.068 120.094 121.223 -0.102 0.000 2.012 176 L HA -0.210 4.130 4.340 0.000 0.000 0.210 176 L C 2.348 179.167 176.870 -0.085 0.000 1.073 176 L CA 2.018 56.791 54.840 -0.112 0.000 0.748 176 L CB -1.523 40.435 42.059 -0.168 0.000 0.891 176 L HN 0.101 nan 8.230 nan 0.000 0.431 177 H N -0.386 118.668 119.070 -0.026 0.000 2.319 177 H HA -0.186 4.370 4.556 0.000 0.000 0.297 177 H C 2.306 177.636 175.328 0.004 0.000 1.097 177 H CA 2.305 58.351 56.048 -0.002 0.000 1.285 177 H CB -0.300 29.476 29.762 0.023 0.000 1.368 177 H HN 0.363 nan 8.280 nan 0.000 0.495 178 L N -0.105 121.210 121.223 0.153 0.000 2.056 178 L HA -0.115 4.225 4.340 0.000 0.000 0.207 178 L C 2.973 179.873 176.870 0.050 0.000 1.078 178 L CA 0.860 55.759 54.840 0.098 0.000 0.749 178 L CB -0.628 41.497 42.059 0.110 0.000 0.901 178 L HN 0.207 nan 8.230 nan 0.000 0.433 179 A N -0.450 122.382 122.820 0.021 0.000 1.877 179 A HA -0.235 4.085 4.320 0.000 0.000 0.216 179 A C 2.424 180.008 177.584 0.000 0.000 1.186 179 A CA 1.952 53.989 52.037 0.000 0.000 0.620 179 A CB -1.154 17.831 19.000 -0.026 0.000 0.822 179 A HN 0.527 nan 8.150 nan 0.000 0.443 180 C N -0.815 118.482 119.300 -0.005 0.000 2.425 180 C HA -0.082 4.379 4.460 0.000 0.000 0.277 180 C C 2.458 177.455 174.990 0.013 0.000 1.280 180 C CA 1.326 60.340 59.018 -0.007 0.000 1.744 180 C CB -1.178 26.548 27.740 -0.023 0.000 1.989 180 C HN 0.765 nan 8.230 nan 0.000 0.491 181 D N 0.448 120.867 120.400 0.032 0.000 2.183 181 D HA -0.089 4.551 4.640 0.000 0.000 0.203 181 D C 1.925 178.239 176.300 0.023 0.000 0.969 181 D CA 1.044 55.065 54.000 0.035 0.000 0.842 181 D CB -0.144 40.685 40.800 0.050 0.000 0.957 181 D HN 0.420 nan 8.370 nan 0.000 0.484 182 E N 0.365 120.578 120.200 0.022 0.000 2.463 182 E HA 0.040 4.390 4.350 0.000 0.000 0.193 182 E C -0.244 176.364 176.600 0.013 0.000 1.041 182 E CA -0.004 56.407 56.400 0.018 0.000 0.879 182 E CB 0.220 29.933 29.700 0.021 0.000 0.997 182 E HN 0.417 nan 8.360 nan 0.000 0.478 183 E N 0.684 120.889 120.200 0.009 0.000 2.320 183 E HA -0.222 4.128 4.350 0.000 0.000 0.234 183 E C -0.346 176.256 176.600 0.004 0.000 1.183 183 E CA 0.256 56.659 56.400 0.005 0.000 0.713 183 E CB -0.978 28.725 29.700 0.006 0.000 1.226 183 E HN -0.062 nan 8.360 nan 0.000 0.382 184 R N 0.357 120.858 120.500 0.002 0.000 2.825 184 R HA 0.192 4.532 4.340 0.000 0.000 0.261 184 R C 1.038 177.334 176.300 -0.006 0.000 1.341 184 R CA -0.096 56.005 56.100 0.002 0.000 1.353 184 R CB 0.476 30.777 30.300 0.003 0.000 1.191 184 R HN 0.058 nan 8.270 nan 0.000 0.590 185 V N 1.312 121.223 119.914 -0.005 0.000 2.229 185 V HA -0.224 3.896 4.120 0.000 0.000 0.243 185 V C 1.727 177.813 176.094 -0.013 0.000 1.042 185 V CA 1.558 63.852 62.300 -0.010 0.000 1.000 185 V CB -0.092 31.727 31.823 -0.005 0.000 0.637 185 V HN 0.593 nan 8.190 nan 0.000 0.446 186 E N 0.075 120.273 120.200 -0.005 0.000 2.160 186 E HA -0.233 4.117 4.350 0.000 0.000 0.195 186 E C 2.122 178.711 176.600 -0.018 0.000 0.991 186 E CA 1.204 57.602 56.400 -0.004 0.000 0.810 186 E CB -0.268 29.439 29.700 0.012 0.000 0.742 186 E HN 0.677 nan 8.360 nan 0.000 0.466 187 E N 0.803 120.990 120.200 -0.021 0.000 2.107 187 E HA -0.048 4.302 4.350 0.000 0.000 0.191 187 E C 1.923 178.490 176.600 -0.056 0.000 0.982 187 E CA 1.142 57.518 56.400 -0.040 0.000 0.809 187 E CB -0.231 29.455 29.700 -0.024 0.000 0.756 187 E HN 0.269 nan 8.360 nan 0.000 0.459 188 A N 1.116 123.909 122.820 -0.046 0.000 1.929 188 A HA -0.156 4.164 4.320 0.000 0.000 0.216 188 A C 1.841 179.388 177.584 -0.062 0.000 1.176 188 A CA 1.189 53.192 52.037 -0.057 0.000 0.628 188 A CB -0.176 18.793 19.000 -0.051 0.000 0.816 188 A HN 0.035 nan 8.150 nan 0.000 0.444 189 K N -0.727 119.644 120.400 -0.049 0.000 2.097 189 K HA -0.090 4.230 4.320 0.000 0.000 0.205 189 K C 1.920 178.490 176.600 -0.050 0.000 1.050 189 K CA 1.261 57.522 56.287 -0.045 0.000 0.938 189 K CB -0.409 32.075 32.500 -0.028 0.000 0.718 189 K HN 0.408 nan 8.250 nan 0.000 0.442 190 L N 1.824 123.010 121.223 -0.063 0.000 2.017 190 L HA -0.147 4.193 4.340 0.000 0.000 0.208 190 L C 2.001 178.814 176.870 -0.095 0.000 1.073 190 L CA 1.483 56.268 54.840 -0.092 0.000 0.745 190 L CB -0.572 41.383 42.059 -0.173 0.000 0.894 190 L HN 0.094 nan 8.230 nan 0.000 0.432 191 L N -1.402 119.763 121.223 -0.096 0.000 1.990 191 L HA -0.267 4.073 4.340 0.000 0.000 0.213 191 L C 2.464 179.288 176.870 -0.076 0.000 1.072 191 L CA 1.546 56.333 54.840 -0.089 0.000 0.755 191 L CB -0.754 41.250 42.059 -0.092 0.000 0.889 191 L HN 0.141 nan 8.230 nan 0.000 0.432 192 V N -0.207 119.661 119.914 -0.076 0.000 2.490 192 V HA -0.257 3.863 4.120 0.000 0.000 0.250 192 V C 2.645 178.707 176.094 -0.052 0.000 1.061 192 V CA 1.913 64.169 62.300 -0.074 0.000 1.064 192 V CB -0.493 31.280 31.823 -0.084 0.000 0.670 192 V HN 0.660 nan 8.190 nan 0.000 0.461 193 S N -0.260 115.414 115.700 -0.043 0.000 2.423 193 S HA -0.147 4.323 4.470 0.000 0.000 0.231 193 S C 1.451 176.040 174.600 -0.019 0.000 1.014 193 S CA 0.753 58.938 58.200 -0.025 0.000 0.965 193 S CB -0.218 62.974 63.200 -0.015 0.000 0.785 193 S HN 0.670 nan 8.310 nan 0.000 0.495 194 Q N 0.643 120.426 119.800 -0.028 0.000 2.225 194 Q HA 0.367 4.707 4.340 0.000 0.000 0.259 194 Q C 0.960 176.945 176.000 -0.024 0.000 0.872 194 Q CA 0.380 56.171 55.803 -0.020 0.000 1.042 194 Q CB 0.445 29.169 28.738 -0.023 0.000 1.142 194 Q HN 0.751 nan 8.270 nan 0.000 0.463 195 G N 0.813 109.598 108.800 -0.025 0.000 2.176 195 G HA2 -0.282 3.678 3.960 0.000 0.000 0.232 195 G HA3 -0.282 3.678 3.960 0.000 0.000 0.232 195 G C 0.422 175.305 174.900 -0.028 0.000 0.986 195 G CA -0.105 44.983 45.100 -0.019 0.000 0.643 195 G HN 0.590 nan 8.290 nan 0.000 0.522 196 A N 0.340 123.130 122.820 -0.049 0.000 2.546 196 A HA 0.571 4.891 4.320 0.000 0.000 0.243 196 A C 0.940 178.475 177.584 -0.081 0.000 1.063 196 A CA 1.360 53.358 52.037 -0.066 0.000 0.757 196 A CB 0.416 19.363 19.000 -0.088 0.000 0.991 196 A HN 1.709 nan 8.150 nan 0.000 0.503 197 S N 1.515 117.172 115.700 -0.071 0.000 2.537 197 S HA 0.368 4.839 4.470 0.000 0.000 0.275 197 S C 0.973 175.452 174.600 -0.201 0.000 1.272 197 S CA -0.173 57.980 58.200 -0.079 0.000 1.050 197 S CB 0.069 63.288 63.200 0.031 0.000 0.961 197 S HN 0.914 nan 8.310 nan 0.000 0.496 198 I N 2.338 122.670 120.570 -0.396 0.000 3.793 198 I HA 0.208 4.378 4.170 0.000 0.000 0.315 198 I C 0.247 176.078 176.117 -0.477 0.000 1.275 198 I CA 0.192 61.204 61.300 -0.479 0.000 1.214 198 I CB -0.303 37.366 38.000 -0.552 0.000 1.018 198 I HN 0.637 nan 8.210 nan 0.000 0.439 199 Y N 1.303 121.580 120.300 -0.039 0.000 2.524 199 Y HA 0.413 4.963 4.550 0.000 0.000 0.270 199 Y C 1.329 177.237 175.900 0.013 0.000 1.094 199 Y CA -0.653 57.440 58.100 -0.012 0.000 1.276 199 Y CB 0.184 38.642 38.460 -0.004 0.000 1.130 199 Y HN -0.003 nan 8.280 nan 0.000 0.536 200 I N 2.513 123.163 120.570 0.134 0.000 2.752 200 I HA -0.090 4.080 4.170 0.000 0.000 0.289 200 I C -0.019 176.232 176.117 0.222 0.000 1.197 200 I CA 0.727 62.118 61.300 0.153 0.000 1.432 200 I CB 0.324 38.409 38.000 0.141 0.000 1.359 200 I HN 0.207 nan 8.210 nan 0.000 0.571 201 E N 5.810 126.122 120.200 0.188 0.000 2.197 201 E HA 0.145 4.495 4.350 0.000 0.000 0.281 201 E C -0.429 176.233 176.600 0.104 0.000 0.995 201 E CA -0.798 55.705 56.400 0.172 0.000 0.808 201 E CB 0.986 30.747 29.700 0.102 0.000 1.093 201 E HN 0.552 nan 8.360 nan 0.000 0.394 202 N N 1.980 120.664 118.700 -0.026 0.000 2.317 202 N HA -0.047 4.693 4.740 0.000 0.000 0.245 202 N C 0.406 175.876 175.510 -0.066 0.000 1.294 202 N CA -0.134 52.810 53.050 -0.176 0.000 0.924 202 N CB 0.551 38.771 38.487 -0.445 0.000 1.186 202 N HN 0.287 nan 8.380 nan 0.000 0.495 203 K N -0.698 119.665 120.400 -0.062 0.000 2.519 203 K HA -0.094 4.227 4.320 0.000 0.000 0.196 203 K C 0.428 177.015 176.600 -0.022 0.000 1.041 203 K CA 0.962 57.232 56.287 -0.028 0.000 0.954 203 K CB -0.073 32.413 32.500 -0.023 0.000 0.774 203 K HN 0.613 nan 8.250 nan 0.000 0.480 204 E N 0.499 120.679 120.200 -0.033 0.000 2.465 204 E HA -0.031 4.319 4.350 0.000 0.000 0.191 204 E C -0.609 175.992 176.600 0.002 0.000 1.053 204 E CA -0.031 56.359 56.400 -0.016 0.000 0.869 204 E CB 0.273 29.960 29.700 -0.021 0.000 0.977 204 E HN 0.156 nan 8.360 nan 0.000 0.483 205 E N 0.395 120.600 120.200 0.009 0.000 2.971 205 E HA -0.212 4.138 4.350 0.000 0.000 0.278 205 E C -0.723 175.907 176.600 0.050 0.000 1.009 205 E CA 0.626 57.045 56.400 0.030 0.000 0.862 205 E CB -0.534 29.181 29.700 0.026 0.000 1.436 205 E HN 0.119 nan 8.360 nan 0.000 0.434 206 K N 0.922 121.357 120.400 0.060 0.000 2.159 206 K HA 0.323 4.644 4.320 0.000 0.000 0.266 206 K C 0.449 177.183 176.600 0.223 0.000 0.975 206 K CA -0.194 56.154 56.287 0.101 0.000 0.865 206 K CB 1.598 34.146 32.500 0.080 0.000 1.087 206 K HN 0.109 nan 8.250 nan 0.000 0.446 207 T N -1.128 113.532 114.554 0.176 0.000 2.847 207 T HA 0.193 4.543 4.350 0.000 0.000 0.279 207 T C -1.901 172.808 174.700 0.014 0.000 0.984 207 T CA -1.799 60.382 62.100 0.135 0.000 0.988 207 T CB 1.022 69.908 68.868 0.029 0.000 1.040 207 T HN 0.162 nan 8.240 nan 0.000 0.528 208 P HA -0.057 nan 4.420 nan 0.000 0.217 208 P C 1.666 178.892 177.300 -0.124 0.000 1.148 208 P CA 0.973 63.871 63.100 -0.336 0.000 0.828 208 P CB -0.170 31.261 31.700 -0.448 0.000 0.783 209 L N -0.994 120.162 121.223 -0.111 0.000 2.046 209 L HA -0.190 4.150 4.340 0.000 0.000 0.208 209 L C 2.519 179.377 176.870 -0.019 0.000 1.077 209 L CA 1.594 56.395 54.840 -0.066 0.000 0.747 209 L CB -1.108 40.910 42.059 -0.069 0.000 0.896 209 L HN 0.056 nan 8.230 nan 0.000 0.432 210 Q N -0.510 119.295 119.800 0.007 0.000 2.230 210 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 210 Q C 2.294 178.315 176.000 0.036 0.000 0.963 210 Q CA 0.950 56.769 55.803 0.028 0.000 0.866 210 Q CB 0.073 28.838 28.738 0.045 0.000 0.931 210 Q HN 0.366 nan 8.270 nan 0.000 0.452 211 V N 0.833 120.778 119.914 0.053 0.000 2.871 211 V HA -0.027 4.093 4.120 0.000 0.000 0.256 211 V C 0.997 177.109 176.094 0.030 0.000 1.082 211 V CA 0.624 62.960 62.300 0.060 0.000 1.105 211 V CB -0.482 31.416 31.823 0.124 0.000 0.713 211 V HN 0.228 nan 8.190 nan 0.000 0.473 212 A N 0.443 123.269 122.820 0.009 0.000 2.407 212 A HA 0.621 4.941 4.320 0.000 0.000 0.248 212 A C 0.279 177.863 177.584 0.000 0.000 1.082 212 A CA 0.478 52.513 52.037 -0.003 0.000 0.785 212 A CB 0.176 19.162 19.000 -0.022 0.000 1.020 212 A HN 0.432 nan 8.150 nan 0.000 0.489 213 K N 0.034 120.434 120.400 -0.001 0.000 2.316 213 K HA 0.683 5.003 4.320 0.000 0.000 0.234 213 K C 1.083 177.682 176.600 -0.002 0.000 1.054 213 K CA -0.185 56.103 56.287 0.001 0.000 0.879 213 K CB 0.140 32.642 32.500 0.004 0.000 1.252 213 K HN 2.531 nan 8.250 nan 0.000 0.471 214 G N -0.513 108.286 108.800 -0.001 0.000 2.402 214 G HA2 0.175 4.135 3.960 0.000 0.000 0.300 214 G HA3 0.175 4.135 3.960 0.000 0.000 0.300 214 G C 1.451 176.349 174.900 -0.004 0.000 0.987 214 G CA 1.453 46.552 45.100 -0.002 0.000 0.881 214 G HN 2.483 nan 8.290 nan 0.000 0.512 215 G N -1.263 107.534 108.800 -0.005 0.000 2.341 215 G HA2 -0.305 3.655 3.960 0.000 0.000 0.292 215 G HA3 -0.305 3.655 3.960 0.000 0.000 0.292 215 G C 1.066 175.958 174.900 -0.012 0.000 1.021 215 G CA 0.900 45.995 45.100 -0.008 0.000 0.905 215 G HN 1.318 nan 8.290 nan 0.000 0.508 216 L N -0.181 121.033 121.223 -0.014 0.000 2.056 216 L HA 0.048 4.388 4.340 0.000 0.000 0.207 216 L C 2.747 179.599 176.870 -0.030 0.000 1.078 216 L CA 2.398 57.225 54.840 -0.020 0.000 0.749 216 L CB -0.865 41.181 42.059 -0.020 0.000 0.901 216 L HN 0.379 nan 8.230 nan 0.000 0.433 217 G N 0.412 109.193 108.800 -0.031 0.000 2.475 217 G HA2 -0.339 3.621 3.960 0.000 0.000 0.220 217 G HA3 -0.339 3.621 3.960 0.000 0.000 0.220 217 G C 1.519 176.395 174.900 -0.040 0.000 1.125 217 G CA 0.998 46.073 45.100 -0.042 0.000 0.755 217 G HN 0.384 nan 8.290 nan 0.000 0.565 218 L N 0.866 122.073 121.223 -0.026 0.000 2.017 218 L HA 0.042 4.382 4.340 0.000 0.000 0.208 218 L C 2.704 179.559 176.870 -0.025 0.000 1.073 218 L CA 1.330 56.158 54.840 -0.021 0.000 0.745 218 L CB -0.484 41.567 42.059 -0.012 0.000 0.894 218 L HN 0.284 nan 8.230 nan 0.000 0.432 219 I N -1.109 119.446 120.570 -0.025 0.000 2.127 219 I HA -0.332 3.838 4.170 0.000 0.000 0.241 219 I C 2.337 178.432 176.117 -0.037 0.000 1.075 219 I CA 1.097 62.382 61.300 -0.026 0.000 1.334 219 I CB -0.521 37.465 38.000 -0.023 0.000 1.040 219 I HN 0.272 nan 8.210 nan 0.000 0.405 220 L N 0.846 122.038 121.223 -0.051 0.000 2.042 220 L HA -0.226 4.114 4.340 0.000 0.000 0.210 220 L C 2.462 179.283 176.870 -0.082 0.000 1.076 220 L CA 1.765 56.562 54.840 -0.072 0.000 0.749 220 L CB -1.180 40.822 42.059 -0.095 0.000 0.893 220 L HN 0.225 nan 8.230 nan 0.000 0.432 221 K N -0.948 119.408 120.400 -0.074 0.000 2.097 221 K HA -0.160 4.160 4.320 0.000 0.000 0.206 221 K C 2.179 178.759 176.600 -0.035 0.000 1.049 221 K CA 1.010 57.258 56.287 -0.065 0.000 0.933 221 K CB 0.122 32.597 32.500 -0.041 0.000 0.717 221 K HN 0.087 nan 8.250 nan 0.000 0.442 222 R N 0.037 120.522 120.500 -0.026 0.000 2.153 222 R HA 0.054 4.394 4.340 0.000 0.000 0.218 222 R C 2.143 178.435 176.300 -0.014 0.000 1.072 222 R CA 0.893 56.985 56.100 -0.013 0.000 0.990 222 R CB -0.310 29.984 30.300 -0.010 0.000 0.889 222 R HN 0.367 nan 8.270 nan 0.000 0.452 223 M N -0.054 119.531 119.600 -0.024 0.000 2.159 223 M HA -0.140 4.340 4.480 0.000 0.000 0.263 223 M C 1.996 178.285 176.300 -0.018 0.000 1.063 223 M CA 1.491 56.778 55.300 -0.023 0.000 1.110 223 M CB -0.024 32.556 32.600 -0.034 0.000 1.374 223 M HN -0.135 nan 8.290 nan 0.000 0.411 224 V N -0.878 119.021 119.914 -0.026 0.000 2.685 224 V HA -0.080 4.040 4.120 0.000 0.000 0.244 224 V C 1.450 177.561 176.094 0.028 0.000 1.054 224 V CA 1.298 63.593 62.300 -0.010 0.000 1.076 224 V CB -0.224 31.568 31.823 -0.053 0.000 0.725 224 V HN 0.415 nan 8.190 nan 0.000 0.467 225 E N -0.401 119.815 120.200 0.026 0.000 2.526 225 E HA 0.455 4.805 4.350 0.000 0.000 0.208 225 E C 0.770 177.387 176.600 0.029 0.000 0.997 225 E CA 0.567 56.995 56.400 0.048 0.000 0.961 225 E CB 1.149 30.890 29.700 0.068 0.000 1.030 225 E HN 0.564 nan 8.360 nan 0.000 0.483 226 G N 0.000 108.810 108.800 0.017 0.000 5.446 226 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 226 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 226 G CA 0.000 45.107 45.100 0.012 0.000 0.502 226 G HN 0.000 nan 8.290 nan 0.000 0.925