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 2rbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKALFFDID GTLVSFETHR IPSSTIEALE AAHAKGLKIF IATGRPKAII DATA SEQUENCE NNLSELQDRN LIDGYITMNG AYCFVGEEVI YKSAIPQEEV KAMAAFCEKK DATA SEQUENCE GVPCIFVEEH NISVCQPNEM VKKIFYDFLH VNVIPTVSFE EASNKEVIQM DATA SEQUENCE TPFITEEEEK EVLPSIPTCE IGRWYPAFAD VTAKGDTKQK GIDEIIRHFG DATA SEQUENCE IKLEETMSFG DGGNDISMLR HAAIGVAMGQ AKEDVKAAAD YVTAPIDEDG DATA SEQUENCE ISKAMKHFGI I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 T N 1.716 116.239 114.554 -0.052 0.000 2.870 2 T HA 0.332 4.681 4.350 -0.002 0.000 0.300 2 T C 0.495 175.169 174.700 -0.043 0.000 0.989 2 T CA -0.292 61.773 62.100 -0.059 0.000 1.139 2 T CB 0.952 69.770 68.868 -0.082 0.000 0.920 2 T HN 0.631 nan 8.240 nan 0.000 0.537 3 K N 0.885 121.264 120.400 -0.036 0.000 2.436 3 K HA 0.415 4.734 4.320 -0.002 0.000 0.198 3 K C 0.431 176.992 176.600 -0.064 0.000 1.174 3 K CA -0.080 56.184 56.287 -0.039 0.000 0.951 3 K CB 0.965 33.459 32.500 -0.011 0.000 1.040 3 K HN 0.587 nan 8.250 nan 0.000 0.536 4 A N 1.751 124.543 122.820 -0.046 0.000 2.381 4 A HA 0.606 4.924 4.320 -0.002 0.000 0.299 4 A C -1.105 176.369 177.584 -0.184 0.000 1.049 4 A CA -0.677 51.299 52.037 -0.101 0.000 0.715 4 A CB 0.904 19.934 19.000 0.050 0.000 1.222 4 A HN 0.078 nan 8.150 nan 0.000 0.428 5 L N 1.821 122.839 121.223 -0.342 0.000 2.307 5 L HA 0.627 4.966 4.340 -0.002 0.000 0.284 5 L C -1.334 175.186 176.870 -0.584 0.000 1.023 5 L CA -0.351 54.295 54.840 -0.322 0.000 0.810 5 L CB 1.464 43.378 42.059 -0.241 0.000 1.231 5 L HN 0.676 nan 8.230 nan 0.000 0.423 6 F N 2.585 122.443 119.950 -0.153 0.000 2.460 6 F HA 0.476 5.002 4.527 -0.002 0.000 0.341 6 F C -0.427 175.283 175.800 -0.149 0.000 1.130 6 F CA -0.345 57.624 58.000 -0.051 0.000 0.962 6 F CB 1.240 40.243 39.000 0.004 0.000 1.171 6 F HN 0.158 nan 8.300 nan 0.000 0.436 7 F N 1.639 121.723 119.950 0.223 0.000 2.426 7 F HA 0.274 4.799 4.527 -0.002 0.000 0.348 7 F C 0.394 176.251 175.800 0.095 0.000 1.124 7 F CA -1.069 57.006 58.000 0.125 0.000 1.008 7 F CB 1.110 40.067 39.000 -0.071 0.000 1.139 7 F HN 0.379 nan 8.300 nan 0.000 0.452 8 D N 2.405 122.967 120.400 0.270 0.000 2.378 8 D HA 0.095 4.734 4.640 -0.002 0.000 0.238 8 D C 0.840 177.194 176.300 0.091 0.000 1.180 8 D CA 0.470 54.558 54.000 0.147 0.000 0.895 8 D CB 0.860 41.743 40.800 0.138 0.000 1.192 8 D HN 0.463 nan 8.370 nan 0.000 0.438 9 I N 0.307 120.861 120.570 -0.026 0.000 2.594 9 I HA 0.012 4.181 4.170 -0.002 0.000 0.237 9 I C 0.460 176.487 176.117 -0.151 0.000 1.071 9 I CA 0.092 61.337 61.300 -0.092 0.000 1.427 9 I CB -0.144 37.777 38.000 -0.132 0.000 1.218 9 I HN 0.322 nan 8.210 nan 0.000 0.444 10 D N 1.843 122.107 120.400 -0.226 0.000 2.371 10 D HA 0.196 4.835 4.640 -0.002 0.000 0.256 10 D C 0.872 177.010 176.300 -0.270 0.000 1.193 10 D CA 1.054 54.834 54.000 -0.368 0.000 0.881 10 D CB 1.163 41.820 40.800 -0.238 0.000 1.143 10 D HN 0.608 nan 8.370 nan 0.000 0.473 11 G N 2.478 110.997 108.800 -0.468 0.000 2.179 11 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 11 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 11 G C 0.979 175.926 174.900 0.077 0.000 0.977 11 G CA 0.764 45.858 45.100 -0.010 0.000 0.641 11 G HN 0.548 nan 8.290 nan 0.000 0.533 12 T N -0.734 113.833 114.554 0.023 0.000 3.221 12 T HA 0.332 4.680 4.350 -0.002 0.000 0.250 12 T C 2.292 177.003 174.700 0.019 0.000 0.988 12 T CA 0.834 62.990 62.100 0.094 0.000 1.163 12 T CB 0.052 69.021 68.868 0.168 0.000 1.098 12 T HN 0.125 nan 8.240 nan 0.000 0.422 13 L N 0.966 122.156 121.223 -0.055 0.000 2.200 13 L HA 0.288 4.627 4.340 -0.002 0.000 0.200 13 L C 0.211 176.996 176.870 -0.141 0.000 1.072 13 L CA 0.510 55.262 54.840 -0.147 0.000 0.787 13 L CB 0.235 42.175 42.059 -0.197 0.000 0.957 13 L HN 0.047 nan 8.230 nan 0.000 0.459 14 V N 0.170 119.989 119.914 -0.159 0.000 2.370 14 V HA 0.178 4.297 4.120 -0.002 0.000 0.283 14 V C 0.284 176.237 176.094 -0.235 0.000 1.023 14 V CA -0.512 61.682 62.300 -0.176 0.000 0.857 14 V CB 1.439 33.157 31.823 -0.176 0.000 0.985 14 V HN 0.174 nan 8.190 nan 0.000 0.443 15 S N 3.508 119.108 115.700 -0.167 0.000 2.549 15 S HA 0.227 4.696 4.470 -0.002 0.000 0.283 15 S C 0.823 175.290 174.600 -0.222 0.000 1.320 15 S CA -0.193 57.923 58.200 -0.141 0.000 1.058 15 S CB 0.105 63.256 63.200 -0.082 0.000 0.882 15 S HN 0.459 nan 8.310 nan 0.000 0.498 16 F N 3.025 122.950 119.950 -0.042 0.000 2.325 16 F HA 0.080 4.606 4.527 -0.002 0.000 0.299 16 F C 2.121 177.739 175.800 -0.304 0.000 1.090 16 F CA 0.860 58.817 58.000 -0.072 0.000 1.392 16 F CB -0.213 38.954 39.000 0.278 0.000 1.053 16 F HN 0.583 nan 8.300 nan 0.000 0.521 17 E N -0.939 119.262 120.200 0.001 0.000 2.122 17 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 17 E C 2.227 178.718 176.600 -0.181 0.000 0.977 17 E CA 1.671 58.060 56.400 -0.018 0.000 0.820 17 E CB -0.450 29.296 29.700 0.076 0.000 0.770 17 E HN 0.352 nan 8.360 nan 0.000 0.462 18 T N -3.157 111.266 114.554 -0.219 0.000 3.014 18 T HA 0.016 4.365 4.350 -0.002 0.000 0.250 18 T C 0.235 174.849 174.700 -0.142 0.000 1.060 18 T CA 0.136 62.157 62.100 -0.133 0.000 1.040 18 T CB 0.007 68.844 68.868 -0.051 0.000 0.971 18 T HN 0.147 nan 8.240 nan 0.000 0.497 19 H N 1.027 120.091 119.070 -0.010 0.000 2.958 19 H HA -0.090 4.465 4.556 -0.002 0.000 0.274 19 H C -0.283 174.994 175.328 -0.085 0.000 1.184 19 H CA 0.893 56.912 56.048 -0.049 0.000 1.143 19 H CB -1.342 28.432 29.762 0.021 0.000 1.297 19 H HN 0.438 nan 8.280 nan 0.000 0.356 20 R N 0.033 120.513 120.500 -0.033 0.000 2.854 20 R HA 0.566 4.905 4.340 -0.002 0.000 0.271 20 R C 0.584 176.840 176.300 -0.074 0.000 0.994 20 R CA -1.108 54.962 56.100 -0.049 0.000 0.945 20 R CB 1.667 31.943 30.300 -0.039 0.000 1.194 20 R HN 0.035 nan 8.270 nan 0.000 0.476 21 I N 3.341 123.862 120.570 -0.081 0.000 2.416 21 I HA 0.175 4.344 4.170 -0.002 0.000 0.288 21 I C -1.807 174.261 176.117 -0.082 0.000 1.051 21 I CA -1.804 59.437 61.300 -0.098 0.000 1.375 21 I CB 0.793 38.722 38.000 -0.119 0.000 1.407 21 I HN 0.090 nan 8.210 nan 0.000 0.516 22 P HA -0.020 nan 4.420 nan 0.000 0.266 22 P C 0.755 178.015 177.300 -0.065 0.000 1.195 22 P CA -0.019 63.047 63.100 -0.057 0.000 0.768 22 P CB 0.645 32.317 31.700 -0.046 0.000 0.838 23 S N 1.296 116.967 115.700 -0.050 0.000 2.383 23 S HA -0.196 4.273 4.470 -0.002 0.000 0.229 23 S C 1.817 176.386 174.600 -0.053 0.000 1.030 23 S CA 1.667 59.837 58.200 -0.050 0.000 1.002 23 S CB -1.444 61.735 63.200 -0.035 0.000 0.829 23 S HN 0.541 nan 8.310 nan 0.000 0.467 24 S N 0.947 116.621 115.700 -0.043 0.000 2.453 24 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 24 S C 1.773 176.336 174.600 -0.062 0.000 1.005 24 S CA 1.178 59.354 58.200 -0.039 0.000 0.949 24 S CB -1.271 61.918 63.200 -0.018 0.000 0.774 24 S HN 0.575 nan 8.310 nan 0.000 0.510 25 T N 3.239 117.739 114.554 -0.089 0.000 2.737 25 T HA 0.078 4.427 4.350 -0.002 0.000 0.265 25 T C 1.727 176.321 174.700 -0.176 0.000 1.038 25 T CA 1.236 63.245 62.100 -0.150 0.000 1.144 25 T CB -0.317 68.439 68.868 -0.186 0.000 0.866 25 T HN 0.291 nan 8.240 nan 0.000 0.434 26 I N 1.738 122.221 120.570 -0.145 0.000 2.163 26 I HA -0.160 4.009 4.170 -0.002 0.000 0.243 26 I C 2.415 178.465 176.117 -0.112 0.000 1.085 26 I CA 1.613 62.830 61.300 -0.137 0.000 1.347 26 I CB -1.279 36.657 38.000 -0.106 0.000 1.044 26 I HN 0.405 nan 8.210 nan 0.000 0.408 27 E N 0.836 120.987 120.200 -0.082 0.000 2.077 27 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 27 E C 2.343 178.910 176.600 -0.055 0.000 0.989 27 E CA 1.421 57.787 56.400 -0.058 0.000 0.800 27 E CB -0.164 29.512 29.700 -0.040 0.000 0.746 27 E HN 0.516 nan 8.360 nan 0.000 0.452 28 A N 1.163 123.944 122.820 -0.065 0.000 1.902 28 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 28 A C 2.179 179.724 177.584 -0.065 0.000 1.181 28 A CA 0.998 53.005 52.037 -0.050 0.000 0.623 28 A CB -0.556 18.416 19.000 -0.047 0.000 0.818 28 A HN 0.136 nan 8.150 nan 0.000 0.443 29 L N -0.712 120.434 121.223 -0.128 0.000 2.093 29 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 29 L C 2.684 179.512 176.870 -0.071 0.000 1.085 29 L CA 1.257 56.013 54.840 -0.141 0.000 0.755 29 L CB -0.693 41.212 42.059 -0.256 0.000 0.904 29 L HN 0.430 nan 8.230 nan 0.000 0.435 30 E N 0.363 120.521 120.200 -0.070 0.000 2.058 30 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 30 E C 2.234 178.846 176.600 0.021 0.000 0.997 30 E CA 1.524 57.907 56.400 -0.029 0.000 0.801 30 E CB -0.080 29.593 29.700 -0.044 0.000 0.746 30 E HN 0.459 nan 8.360 nan 0.000 0.450 31 A N 1.312 124.132 122.820 -0.001 0.000 1.898 31 A HA -0.054 4.264 4.320 -0.002 0.000 0.216 31 A C 2.400 179.988 177.584 0.008 0.000 1.181 31 A CA 1.917 53.957 52.037 0.005 0.000 0.620 31 A CB -0.480 18.520 19.000 -0.000 0.000 0.819 31 A HN 0.271 nan 8.150 nan 0.000 0.442 32 A N -0.880 121.944 122.820 0.008 0.000 1.898 32 A HA -0.143 4.176 4.320 -0.002 0.000 0.216 32 A C 1.986 179.560 177.584 -0.017 0.000 1.181 32 A CA 2.016 54.053 52.037 0.000 0.000 0.620 32 A CB -0.880 18.128 19.000 0.013 0.000 0.819 32 A HN 0.782 nan 8.150 nan 0.000 0.442 33 H N 0.122 119.143 119.070 -0.082 0.000 2.319 33 H HA -0.015 4.540 4.556 -0.002 0.000 0.299 33 H C 2.067 177.354 175.328 -0.068 0.000 1.092 33 H CA 2.090 58.082 56.048 -0.094 0.000 1.302 33 H CB -0.227 29.476 29.762 -0.098 0.000 1.373 33 H HN 0.377 nan 8.280 nan 0.000 0.497 34 A N 0.783 123.564 122.820 -0.066 0.000 2.015 34 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 34 A C 2.086 179.601 177.584 -0.115 0.000 1.163 34 A CA 1.298 53.279 52.037 -0.094 0.000 0.646 34 A CB -0.222 18.778 19.000 0.001 0.000 0.806 34 A HN 0.434 nan 8.150 nan 0.000 0.448 35 K N -1.269 119.076 120.400 -0.092 0.000 2.525 35 K HA 0.104 4.423 4.320 -0.002 0.000 0.192 35 K C 1.063 177.600 176.600 -0.106 0.000 1.029 35 K CA 0.627 56.867 56.287 -0.078 0.000 1.029 35 K CB -0.091 32.381 32.500 -0.047 0.000 0.814 35 K HN 0.698 nan 8.250 nan 0.000 0.503 36 G N 1.256 109.952 108.800 -0.173 0.000 2.157 36 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.248 36 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.248 36 G C 0.065 174.867 174.900 -0.162 0.000 0.979 36 G CA -0.431 44.560 45.100 -0.182 0.000 0.650 36 G HN 0.088 nan 8.290 nan 0.000 0.529 37 L N 0.529 121.664 121.223 -0.148 0.000 2.485 37 L HA 0.242 4.581 4.340 -0.002 0.000 0.275 37 L C 0.718 177.445 176.870 -0.238 0.000 1.207 37 L CA 0.554 55.303 54.840 -0.152 0.000 0.855 37 L CB 0.438 42.434 42.059 -0.105 0.000 1.114 37 L HN 0.069 nan 8.230 nan 0.000 0.485 38 K N 4.528 124.732 120.400 -0.326 0.000 2.234 38 K HA 0.487 4.806 4.320 -0.002 0.000 0.282 38 K C -0.309 175.792 176.600 -0.832 0.000 1.039 38 K CA -0.251 55.664 56.287 -0.620 0.000 0.928 38 K CB 1.382 33.450 32.500 -0.719 0.000 1.039 38 K HN 0.428 nan 8.250 nan 0.000 0.470 39 I N 4.126 124.116 120.570 -0.967 0.000 2.382 39 I HA 0.338 4.507 4.170 -0.002 0.000 0.286 39 I C -0.677 174.876 176.117 -0.939 0.000 1.002 39 I CA -0.671 60.221 61.300 -0.680 0.000 1.135 39 I CB 0.642 38.466 38.000 -0.293 0.000 1.288 39 I HN 0.333 nan 8.210 nan 0.000 0.448 40 F N 5.865 125.627 119.950 -0.312 0.000 2.532 40 F HA 0.531 5.056 4.527 -0.002 0.000 0.321 40 F C 0.077 175.797 175.800 -0.134 0.000 1.089 40 F CA -1.057 56.754 58.000 -0.315 0.000 0.926 40 F CB 1.763 40.502 39.000 -0.435 0.000 1.168 40 F HN 0.108 nan 8.300 nan 0.000 0.459 41 I N 2.401 122.953 120.570 -0.029 0.000 2.428 41 I HA 0.464 4.633 4.170 -0.002 0.000 0.289 41 I C 0.022 176.225 176.117 0.144 0.000 1.019 41 I CA -0.538 60.774 61.300 0.021 0.000 1.351 41 I CB 0.966 38.876 38.000 -0.150 0.000 1.412 41 I HN 0.664 nan 8.210 nan 0.000 0.513 42 A N 4.712 127.638 122.820 0.177 0.000 2.605 42 A HA 0.602 4.921 4.320 -0.002 0.000 0.293 42 A C -0.228 177.412 177.584 0.093 0.000 1.216 42 A CA -0.444 51.689 52.037 0.160 0.000 0.742 42 A CB 1.116 20.236 19.000 0.200 0.000 1.170 42 A HN 0.686 nan 8.150 nan 0.000 0.443 43 T N 0.391 114.983 114.554 0.063 0.000 2.906 43 T HA 0.552 4.901 4.350 -0.002 0.000 0.295 43 T C 1.272 175.961 174.700 -0.018 0.000 1.061 43 T CA 0.415 62.496 62.100 -0.032 0.000 1.000 43 T CB 1.480 70.315 68.868 -0.056 0.000 1.103 43 T HN 0.900 nan 8.240 nan 0.000 0.486 44 G N 2.078 110.795 108.800 -0.139 0.000 2.484 44 G HA2 0.037 3.996 3.960 -0.002 0.000 0.218 44 G HA3 0.037 3.996 3.960 -0.002 0.000 0.218 44 G C 0.658 175.606 174.900 0.081 0.000 1.130 44 G CA 0.118 45.227 45.100 0.016 0.000 0.784 44 G HN 0.669 nan 8.290 nan 0.000 0.543 45 R N 1.272 121.728 120.500 -0.074 0.000 2.590 45 R HA 0.197 4.536 4.340 -0.002 0.000 0.274 45 R C -2.244 174.130 176.300 0.125 0.000 1.061 45 R CA -1.331 54.804 56.100 0.058 0.000 1.081 45 R CB 0.350 30.629 30.300 -0.035 0.000 0.984 45 R HN 0.144 nan 8.270 nan 0.000 0.448 46 P HA -0.022 nan 4.420 nan 0.000 0.274 46 P C -0.169 177.197 177.300 0.110 0.000 1.231 46 P CA -0.193 62.977 63.100 0.117 0.000 0.790 46 P CB 0.771 32.518 31.700 0.079 0.000 0.951 47 K N 2.075 122.543 120.400 0.114 0.000 2.113 47 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 47 K C 1.829 178.454 176.600 0.043 0.000 1.047 47 K CA 1.833 58.177 56.287 0.095 0.000 0.928 47 K CB -0.692 31.857 32.500 0.082 0.000 0.716 47 K HN 0.467 nan 8.250 nan 0.000 0.446 48 A N 1.410 124.246 122.820 0.027 0.000 2.076 48 A HA -0.123 4.196 4.320 -0.002 0.000 0.220 48 A C 1.846 179.467 177.584 0.062 0.000 1.160 48 A CA 1.640 53.697 52.037 0.033 0.000 0.653 48 A CB -0.637 18.382 19.000 0.033 0.000 0.801 48 A HN 0.624 nan 8.150 nan 0.000 0.455 49 I N -4.215 116.407 120.570 0.087 0.000 3.936 49 I HA 0.416 4.585 4.170 -0.002 0.000 0.330 49 I C -0.293 175.866 176.117 0.070 0.000 1.509 49 I CA -0.360 61.001 61.300 0.102 0.000 1.126 49 I CB 0.289 38.389 38.000 0.167 0.000 1.115 49 I HN -0.019 nan 8.210 nan 0.000 0.424 50 I N 4.659 125.265 120.570 0.060 0.000 2.270 50 I HA 0.069 4.238 4.170 -0.002 0.000 0.300 50 I C 0.607 176.749 176.117 0.041 0.000 1.186 50 I CA 0.003 61.334 61.300 0.052 0.000 1.431 50 I CB -0.202 37.850 38.000 0.086 0.000 1.485 50 I HN 0.430 nan 8.210 nan 0.000 0.650 51 N N 3.946 122.664 118.700 0.029 0.000 2.204 51 N HA -0.034 4.705 4.740 -0.002 0.000 0.219 51 N C 0.340 175.851 175.510 0.001 0.000 1.151 51 N CA -0.175 52.886 53.050 0.018 0.000 0.867 51 N CB -0.002 38.500 38.487 0.025 0.000 1.043 51 N HN 0.499 nan 8.380 nan 0.000 0.516 52 N N 0.123 118.821 118.700 -0.003 0.000 2.194 52 N HA 0.123 4.861 4.740 -0.002 0.000 0.231 52 N C 0.136 175.626 175.510 -0.033 0.000 1.247 52 N CA -0.289 52.745 53.050 -0.026 0.000 0.884 52 N CB -0.150 38.318 38.487 -0.032 0.000 1.146 52 N HN 0.182 nan 8.380 nan 0.000 0.516 53 L N 0.586 121.803 121.223 -0.010 0.000 2.959 53 L HA 0.244 4.582 4.340 -0.002 0.000 0.259 53 L C 1.614 178.476 176.870 -0.012 0.000 1.185 53 L CA 0.101 54.934 54.840 -0.012 0.000 0.998 53 L CB 0.225 42.305 42.059 0.034 0.000 1.337 53 L HN 0.132 nan 8.230 nan 0.000 0.555 54 S N -0.444 115.247 115.700 -0.015 0.000 2.400 54 S HA -0.227 4.242 4.470 -0.002 0.000 0.232 54 S C 1.524 176.104 174.600 -0.033 0.000 1.025 54 S CA 1.314 59.505 58.200 -0.016 0.000 0.993 54 S CB -0.157 63.032 63.200 -0.019 0.000 0.808 54 S HN 0.514 nan 8.310 nan 0.000 0.478 55 E N 1.411 121.581 120.200 -0.050 0.000 2.118 55 E HA -0.054 4.295 4.350 -0.002 0.000 0.195 55 E C 2.075 178.628 176.600 -0.078 0.000 0.992 55 E CA 1.508 57.870 56.400 -0.064 0.000 0.804 55 E CB -0.398 29.258 29.700 -0.074 0.000 0.741 55 E HN 0.549 nan 8.360 nan 0.000 0.458 56 L N 0.436 121.607 121.223 -0.087 0.000 2.095 56 L HA -0.147 4.191 4.340 -0.002 0.000 0.204 56 L C 2.487 179.308 176.870 -0.082 0.000 1.080 56 L CA 0.989 55.762 54.840 -0.112 0.000 0.759 56 L CB -0.344 41.628 42.059 -0.145 0.000 0.914 56 L HN 0.105 nan 8.230 nan 0.000 0.439 57 Q N 0.041 119.823 119.800 -0.030 0.000 2.079 57 Q HA -0.196 4.143 4.340 -0.002 0.000 0.200 57 Q C 1.661 177.654 176.000 -0.011 0.000 0.974 57 Q CA 1.499 57.309 55.803 0.012 0.000 0.840 57 Q CB -0.058 28.716 28.738 0.061 0.000 0.898 57 Q HN 0.422 nan 8.270 nan 0.000 0.430 58 D N 0.106 120.491 120.400 -0.025 0.000 2.269 58 D HA -0.077 4.562 4.640 -0.002 0.000 0.208 58 D C 1.216 177.487 176.300 -0.049 0.000 0.963 58 D CA 0.867 54.849 54.000 -0.029 0.000 0.864 58 D CB 0.016 40.799 40.800 -0.029 0.000 0.936 58 D HN 0.142 nan 8.370 nan 0.000 0.505 59 R N 0.382 120.838 120.500 -0.074 0.000 2.310 59 R HA 0.109 4.448 4.340 -0.002 0.000 0.202 59 R C 0.008 176.218 176.300 -0.150 0.000 0.933 59 R CA -0.104 55.932 56.100 -0.107 0.000 1.054 59 R CB 0.073 30.300 30.300 -0.122 0.000 0.985 59 R HN -0.000 nan 8.270 nan 0.000 0.489 60 N N 0.777 119.406 118.700 -0.118 0.000 2.740 60 N HA -0.195 4.544 4.740 -0.002 0.000 0.248 60 N C 0.136 175.497 175.510 -0.247 0.000 1.062 60 N CA 0.668 53.643 53.050 -0.126 0.000 0.704 60 N CB -1.143 37.289 38.487 -0.092 0.000 0.968 60 N HN 0.330 nan 8.380 nan 0.000 0.547 61 L N -0.628 120.446 121.223 -0.247 0.000 2.554 61 L HA 0.277 4.616 4.340 -0.002 0.000 0.225 61 L C 0.895 177.633 176.870 -0.220 0.000 1.104 61 L CA 0.418 55.069 54.840 -0.315 0.000 0.866 61 L CB 0.206 42.106 42.059 -0.266 0.000 1.047 61 L HN 0.137 nan 8.230 nan 0.000 0.468 62 I N 0.166 120.627 120.570 -0.182 0.000 2.336 62 I HA 0.080 4.249 4.170 -0.002 0.000 0.292 62 I C 0.443 176.452 176.117 -0.180 0.000 0.991 62 I CA -0.130 61.024 61.300 -0.244 0.000 1.227 62 I CB 1.550 39.374 38.000 -0.293 0.000 1.366 62 I HN -0.001 nan 8.210 nan 0.000 0.466 63 D N 4.569 124.781 120.400 -0.313 0.000 2.367 63 D HA 0.219 4.858 4.640 -0.002 0.000 0.207 63 D C 0.690 177.073 176.300 0.139 0.000 1.034 63 D CA 0.444 54.348 54.000 -0.159 0.000 0.861 63 D CB 1.129 41.646 40.800 -0.471 0.000 0.943 63 D HN 0.754 nan 8.370 nan 0.000 0.515 64 G N -0.410 108.447 108.800 0.096 0.000 2.368 64 G HA2 0.386 4.345 3.960 -0.002 0.000 0.293 64 G HA3 0.386 4.345 3.960 -0.002 0.000 0.293 64 G C -2.217 172.643 174.900 -0.067 0.000 1.467 64 G CA -0.854 44.416 45.100 0.282 0.000 0.804 64 G HN -0.053 nan 8.290 nan 0.000 0.535 65 Y N -0.617 119.549 120.300 -0.222 0.000 2.406 65 Y HA 0.643 5.192 4.550 -0.001 0.000 0.340 65 Y C 0.192 175.892 175.900 -0.334 0.000 0.975 65 Y CA -0.739 57.126 58.100 -0.391 0.000 1.056 65 Y CB 2.353 40.237 38.460 -0.960 0.000 1.210 65 Y HN 0.434 nan 8.280 nan 0.000 0.448 66 I N 3.842 124.436 120.570 0.039 0.000 2.328 66 I HA 0.400 4.569 4.170 -0.002 0.000 0.287 66 I C -0.033 176.167 176.117 0.138 0.000 1.012 66 I CA -0.300 61.048 61.300 0.080 0.000 1.195 66 I CB 1.155 39.211 38.000 0.094 0.000 1.350 66 I HN 0.693 nan 8.210 nan 0.000 0.464 67 T N 2.204 116.877 114.554 0.199 0.000 2.926 67 T HA 0.567 4.916 4.350 -0.002 0.000 0.289 67 T C 0.337 175.178 174.700 0.234 0.000 1.054 67 T CA -0.829 61.415 62.100 0.239 0.000 1.015 67 T CB 1.643 70.722 68.868 0.351 0.000 1.167 67 T HN 0.582 nan 8.240 nan 0.000 0.526 68 M N 1.771 121.489 119.600 0.197 0.000 2.253 68 M HA -0.228 4.251 4.480 -0.002 0.000 0.199 68 M C 0.124 176.530 176.300 0.178 0.000 0.342 68 M CA 0.486 55.898 55.300 0.188 0.000 0.417 68 M CB -1.983 30.726 32.600 0.181 0.000 1.338 68 M HN 0.930 nan 8.290 nan 0.000 0.920 69 N N -1.077 117.716 118.700 0.154 0.000 2.725 69 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 69 N C 0.866 176.449 175.510 0.122 0.000 1.103 69 N CA 1.551 54.680 53.050 0.132 0.000 0.707 69 N CB -1.271 37.303 38.487 0.145 0.000 1.043 69 N HN 1.069 nan 8.380 nan 0.000 0.553 70 G N -1.498 107.388 108.800 0.143 0.000 2.213 70 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.236 70 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.236 70 G C 0.846 175.912 174.900 0.277 0.000 0.991 70 G CA 0.756 45.951 45.100 0.159 0.000 0.629 70 G HN 0.938 nan 8.290 nan 0.000 0.517 71 A N -1.057 121.914 122.820 0.253 0.000 2.206 71 A HA 0.558 4.877 4.320 -0.002 0.000 0.211 71 A C 0.507 178.234 177.584 0.238 0.000 1.158 71 A CA 1.513 53.695 52.037 0.242 0.000 0.761 71 A CB -0.017 19.089 19.000 0.176 0.000 0.801 71 A HN 1.403 nan 8.150 nan 0.000 0.473 72 Y N -1.045 119.336 120.300 0.135 0.000 2.287 72 Y HA 0.422 4.971 4.550 -0.002 0.000 0.325 72 Y C -1.176 174.867 175.900 0.238 0.000 1.139 72 Y CA -1.227 56.955 58.100 0.137 0.000 1.167 72 Y CB 0.850 39.386 38.460 0.125 0.000 1.158 72 Y HN 0.065 nan 8.280 nan 0.000 0.434 73 C N 6.755 126.042 119.300 -0.022 0.000 2.455 73 C HA 0.852 5.311 4.460 -0.002 0.000 0.320 73 C C -0.934 174.069 174.990 0.022 0.000 1.226 73 C CA -0.903 58.129 59.018 0.024 0.000 1.569 73 C CB -0.192 27.595 27.740 0.079 0.000 2.200 73 C HN 0.730 nan 8.230 nan 0.000 0.491 74 F N 0.238 120.189 119.950 0.002 0.000 2.654 74 F HA 0.845 5.371 4.527 -0.001 0.000 0.308 74 F C -1.248 174.621 175.800 0.115 0.000 1.108 74 F CA -1.182 56.810 58.000 -0.014 0.000 0.957 74 F CB 1.053 40.035 39.000 -0.029 0.000 1.309 74 F HN 0.204 nan 8.300 nan 0.000 0.446 75 V N 2.791 122.841 119.914 0.228 0.000 2.447 75 V HA 0.703 4.822 4.120 -0.002 0.000 0.292 75 V C 0.569 176.825 176.094 0.271 0.000 1.021 75 V CA 0.005 62.436 62.300 0.218 0.000 0.850 75 V CB 0.399 32.220 31.823 -0.003 0.000 1.005 75 V HN 1.572 nan 8.190 nan 0.000 0.426 76 G N 4.947 113.960 108.800 0.356 0.000 2.561 76 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.289 76 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.289 76 G C 0.528 175.584 174.900 0.261 0.000 1.169 76 G CA 0.537 45.806 45.100 0.280 0.000 0.980 76 G HN 0.596 nan 8.290 nan 0.000 0.550 77 E N 1.782 122.073 120.200 0.152 0.000 2.479 77 E HA 0.121 4.470 4.350 -0.002 0.000 0.193 77 E C 1.058 177.701 176.600 0.071 0.000 1.049 77 E CA 0.448 56.897 56.400 0.081 0.000 0.870 77 E CB 0.385 30.114 29.700 0.049 0.000 0.944 77 E HN 0.635 nan 8.360 nan 0.000 0.492 78 E N 1.419 121.681 120.200 0.104 0.000 2.089 78 E HA 0.191 4.540 4.350 -0.002 0.000 0.284 78 E C -0.641 175.996 176.600 0.063 0.000 1.023 78 E CA -0.345 56.094 56.400 0.065 0.000 0.819 78 E CB 0.954 30.686 29.700 0.054 0.000 1.076 78 E HN -0.247 nan 8.360 nan 0.000 0.396 79 V N 7.391 127.313 119.914 0.013 0.000 2.521 79 V HA -0.017 4.102 4.120 -0.002 0.000 0.286 79 V C 1.294 177.361 176.094 -0.045 0.000 1.034 79 V CA 0.429 62.693 62.300 -0.059 0.000 1.045 79 V CB 0.499 32.222 31.823 -0.167 0.000 0.974 79 V HN 0.726 nan 8.190 nan 0.000 0.480 80 I N 2.432 122.977 120.570 -0.043 0.000 3.854 80 I HA 0.414 4.583 4.170 -0.002 0.000 0.312 80 I C 0.184 176.359 176.117 0.096 0.000 1.273 80 I CA 0.338 61.637 61.300 -0.002 0.000 1.298 80 I CB 0.433 38.387 38.000 -0.075 0.000 1.071 80 I HN 0.526 nan 8.210 nan 0.000 0.428 81 Y N 2.691 122.935 120.300 -0.093 0.000 2.521 81 Y HA 0.511 5.060 4.550 -0.001 0.000 0.326 81 Y C -1.712 174.134 175.900 -0.090 0.000 1.176 81 Y CA -1.512 56.551 58.100 -0.062 0.000 1.079 81 Y CB 1.135 39.574 38.460 -0.035 0.000 1.341 81 Y HN 0.234 nan 8.280 nan 0.000 0.456 82 K N 2.660 122.484 120.400 -0.960 0.000 2.548 82 K HA 0.921 5.240 4.320 -0.002 0.000 0.282 82 K C -1.654 174.471 176.600 -0.793 0.000 1.006 82 K CA -0.629 55.257 56.287 -0.669 0.000 0.892 82 K CB 2.179 34.562 32.500 -0.194 0.000 1.499 82 K HN 0.865 nan 8.250 nan 0.000 0.433 83 S N -0.447 115.054 115.700 -0.331 0.000 2.671 83 S HA 0.888 5.357 4.470 -0.002 0.000 0.277 83 S C -1.376 173.209 174.600 -0.025 0.000 1.165 83 S CA -0.610 57.495 58.200 -0.158 0.000 0.822 83 S CB 1.689 64.869 63.200 -0.033 0.000 1.150 83 S HN 1.124 nan 8.310 nan 0.000 0.479 84 A N 0.470 123.296 122.820 0.009 0.000 2.539 84 A HA 0.766 5.085 4.320 -0.002 0.000 0.296 84 A C -0.916 176.697 177.584 0.048 0.000 1.073 84 A CA -0.902 51.155 52.037 0.032 0.000 0.700 84 A CB 0.854 19.869 19.000 0.025 0.000 1.296 84 A HN 0.851 nan 8.150 nan 0.000 0.405 85 I N 2.062 122.669 120.570 0.061 0.000 2.529 85 I HA 0.237 4.406 4.170 -0.002 0.000 0.284 85 I C -1.977 174.176 176.117 0.060 0.000 1.082 85 I CA -1.664 59.676 61.300 0.066 0.000 1.406 85 I CB 1.113 39.163 38.000 0.083 0.000 1.405 85 I HN 0.390 nan 8.210 nan 0.000 0.548 86 P HA -0.079 nan 4.420 nan 0.000 0.261 86 P C 0.108 177.440 177.300 0.053 0.000 1.173 86 P CA 0.148 63.275 63.100 0.046 0.000 0.760 86 P CB 0.530 32.253 31.700 0.039 0.000 0.783 87 Q N 2.710 122.538 119.800 0.046 0.000 2.170 87 Q HA -0.206 4.133 4.340 -0.002 0.000 0.203 87 Q C 1.544 177.575 176.000 0.052 0.000 0.976 87 Q CA 1.765 57.598 55.803 0.050 0.000 0.858 87 Q CB -0.318 28.442 28.738 0.037 0.000 0.907 87 Q HN 0.496 nan 8.270 nan 0.000 0.433 88 E N -0.196 120.030 120.200 0.042 0.000 2.118 88 E HA -0.215 4.134 4.350 -0.002 0.000 0.195 88 E C 1.766 178.396 176.600 0.050 0.000 0.992 88 E CA 1.297 57.721 56.400 0.040 0.000 0.804 88 E CB 0.012 29.731 29.700 0.030 0.000 0.741 88 E HN 0.520 nan 8.360 nan 0.000 0.458 89 E N 0.128 120.360 120.200 0.054 0.000 2.158 89 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 89 E C 2.236 178.894 176.600 0.096 0.000 0.982 89 E CA 0.589 57.025 56.400 0.059 0.000 0.823 89 E CB 0.187 29.915 29.700 0.046 0.000 0.766 89 E HN 0.065 nan 8.360 nan 0.000 0.468 90 V N 2.057 122.042 119.914 0.120 0.000 2.287 90 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 90 V C 2.145 178.358 176.094 0.198 0.000 1.053 90 V CA 1.879 64.296 62.300 0.196 0.000 1.027 90 V CB -0.422 31.509 31.823 0.181 0.000 0.646 90 V HN 0.194 nan 8.190 nan 0.000 0.447 91 K N 0.195 120.666 120.400 0.119 0.000 2.097 91 K HA -0.100 4.219 4.320 -0.002 0.000 0.206 91 K C 2.291 178.950 176.600 0.099 0.000 1.049 91 K CA 1.439 57.781 56.287 0.092 0.000 0.933 91 K CB -0.397 32.135 32.500 0.054 0.000 0.717 91 K HN 0.484 nan 8.250 nan 0.000 0.442 92 A N 1.131 124.006 122.820 0.091 0.000 1.930 92 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 92 A C 2.106 179.765 177.584 0.124 0.000 1.175 92 A CA 1.305 53.393 52.037 0.085 0.000 0.627 92 A CB -0.345 18.686 19.000 0.052 0.000 0.815 92 A HN 0.215 nan 8.150 nan 0.000 0.443 93 M N 0.369 120.057 119.600 0.146 0.000 2.117 93 M HA -0.000 4.479 4.480 -0.002 0.000 0.262 93 M C 2.135 178.601 176.300 0.276 0.000 1.065 93 M CA 1.680 57.096 55.300 0.194 0.000 1.114 93 M CB -0.692 32.010 32.600 0.170 0.000 1.361 93 M HN 0.361 nan 8.290 nan 0.000 0.408 94 A N -0.289 122.727 122.820 0.327 0.000 1.902 94 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 94 A C 2.373 179.894 177.584 -0.105 0.000 1.181 94 A CA 2.119 54.339 52.037 0.305 0.000 0.623 94 A CB -1.445 17.744 19.000 0.315 0.000 0.818 94 A HN 0.638 nan 8.150 nan 0.000 0.443 95 A N -1.211 121.598 122.820 -0.018 0.000 1.902 95 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 95 A C 2.063 179.601 177.584 -0.076 0.000 1.181 95 A CA 1.585 53.576 52.037 -0.077 0.000 0.623 95 A CB -0.722 18.280 19.000 0.003 0.000 0.818 95 A HN 0.687 nan 8.150 nan 0.000 0.443 96 F N 0.562 120.453 119.950 -0.098 0.000 2.075 96 F HA -0.244 4.282 4.527 -0.002 0.000 0.297 96 F C 2.466 178.202 175.800 -0.106 0.000 1.113 96 F CA 1.869 59.826 58.000 -0.072 0.000 1.218 96 F CB -0.660 38.327 39.000 -0.022 0.000 0.984 96 F HN 0.300 nan 8.300 nan 0.000 0.472 97 C N 0.343 119.628 119.300 -0.025 0.000 2.429 97 C HA -0.166 4.293 4.460 -0.002 0.000 0.277 97 C C 2.732 177.502 174.990 -0.366 0.000 1.262 97 C CA 1.382 60.331 59.018 -0.115 0.000 1.733 97 C CB -1.261 26.586 27.740 0.178 0.000 2.010 97 C HN 0.637 nan 8.230 nan 0.000 0.483 98 E N 1.180 120.912 120.200 -0.780 0.000 2.077 98 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 98 E C 2.257 178.669 176.600 -0.315 0.000 0.989 98 E CA 1.158 57.144 56.400 -0.691 0.000 0.800 98 E CB -0.184 29.020 29.700 -0.827 0.000 0.746 98 E HN 0.599 nan 8.360 nan 0.000 0.452 99 K N 0.282 120.500 120.400 -0.304 0.000 2.097 99 K HA -0.144 4.174 4.320 -0.002 0.000 0.206 99 K C 1.717 178.167 176.600 -0.250 0.000 1.049 99 K CA 1.127 57.274 56.287 -0.233 0.000 0.933 99 K CB 0.159 32.529 32.500 -0.217 0.000 0.717 99 K HN -0.075 nan 8.250 nan 0.000 0.442 100 K N -0.419 119.762 120.400 -0.365 0.000 2.426 100 K HA 0.033 4.352 4.320 -0.002 0.000 0.193 100 K C 0.692 177.188 176.600 -0.172 0.000 1.028 100 K CA 0.856 56.944 56.287 -0.331 0.000 1.047 100 K CB 0.432 32.610 32.500 -0.538 0.000 0.821 100 K HN 0.481 nan 8.250 nan 0.000 0.513 101 G N 2.038 110.763 108.800 -0.125 0.000 2.246 101 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.273 101 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.273 101 G C 0.119 175.023 174.900 0.006 0.000 1.055 101 G CA 0.507 45.584 45.100 -0.038 0.000 0.851 101 G HN 0.222 nan 8.290 nan 0.000 0.500 102 V N -3.263 116.672 119.914 0.036 0.000 2.864 102 V HA 0.983 5.102 4.120 -0.002 0.000 0.314 102 V C -2.144 174.070 176.094 0.200 0.000 1.073 102 V CA -2.692 59.667 62.300 0.097 0.000 0.956 102 V CB 2.357 34.249 31.823 0.116 0.000 1.023 102 V HN 0.089 nan 8.190 nan 0.000 0.435 103 P HA 0.491 nan 4.420 nan 0.000 0.276 103 P C -0.947 176.488 177.300 0.224 0.000 1.252 103 P CA -0.441 62.702 63.100 0.072 0.000 0.802 103 P CB 1.284 32.808 31.700 -0.293 0.000 1.035 104 C N 2.201 121.592 119.300 0.151 0.000 2.811 104 C HA 0.541 5.000 4.460 -0.002 0.000 0.352 104 C C -0.575 174.364 174.990 -0.085 0.000 1.098 104 C CA -0.567 58.504 59.018 0.089 0.000 1.295 104 C CB -0.220 27.603 27.740 0.138 0.000 1.758 104 C HN 0.456 nan 8.230 nan 0.000 0.488 105 I N 4.819 125.289 120.570 -0.168 0.000 2.396 105 I HA 0.441 4.610 4.170 -0.002 0.000 0.292 105 I C -0.725 175.195 176.117 -0.328 0.000 0.999 105 I CA 0.063 61.275 61.300 -0.147 0.000 1.310 105 I CB 0.848 38.769 38.000 -0.131 0.000 1.404 105 I HN 0.469 nan 8.210 nan 0.000 0.496 106 F N 5.232 125.188 119.950 0.010 0.000 2.477 106 F HA 0.461 4.988 4.527 -0.000 0.000 0.335 106 F C -0.274 175.537 175.800 0.018 0.000 1.130 106 F CA -0.817 57.200 58.000 0.027 0.000 0.948 106 F CB 1.632 40.645 39.000 0.022 0.000 1.154 106 F HN -0.022 nan 8.300 nan 0.000 0.439 107 V N 3.243 123.244 119.914 0.145 0.000 2.384 107 V HA 0.418 4.537 4.120 -0.002 0.000 0.287 107 V C -0.154 175.968 176.094 0.046 0.000 1.020 107 V CA -0.898 61.449 62.300 0.078 0.000 0.850 107 V CB 1.294 33.148 31.823 0.052 0.000 0.987 107 V HN 0.717 nan 8.190 nan 0.000 0.436 108 E N 2.068 122.271 120.200 0.006 0.000 2.254 108 E HA 0.313 4.662 4.350 -0.002 0.000 0.258 108 E C 0.791 177.289 176.600 -0.170 0.000 1.033 108 E CA -0.630 55.743 56.400 -0.044 0.000 0.893 108 E CB 1.657 31.349 29.700 -0.014 0.000 1.204 108 E HN 0.754 nan 8.360 nan 0.000 0.425 109 E N 0.173 120.218 120.200 -0.258 0.000 2.085 109 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 109 E C 0.541 176.738 176.600 -0.672 0.000 0.994 109 E CA 1.307 57.365 56.400 -0.570 0.000 0.801 109 E CB 0.161 29.522 29.700 -0.565 0.000 0.743 109 E HN 0.422 nan 8.360 nan 0.000 0.453 110 H N -1.092 117.908 119.070 -0.116 0.000 2.575 110 H HA 0.326 4.880 4.556 -0.002 0.000 0.256 110 H C -0.672 174.621 175.328 -0.059 0.000 1.162 110 H CA -0.233 55.760 56.048 -0.092 0.000 0.969 110 H CB 0.187 29.911 29.762 -0.064 0.000 1.796 110 H HN 0.020 nan 8.280 nan 0.000 0.607 111 N N 0.816 119.531 118.700 0.025 0.000 2.484 111 N HA 0.386 5.125 4.740 -0.002 0.000 0.269 111 N C -1.675 173.848 175.510 0.020 0.000 1.237 111 N CA -0.592 52.474 53.050 0.027 0.000 0.838 111 N CB 2.490 40.995 38.487 0.031 0.000 1.593 111 N HN 0.152 nan 8.380 nan 0.000 0.485 112 I N 0.854 121.446 120.570 0.036 0.000 2.619 112 I HA 0.636 4.805 4.170 -0.002 0.000 0.292 112 I C -1.206 174.946 176.117 0.059 0.000 1.100 112 I CA -0.192 61.142 61.300 0.056 0.000 1.043 112 I CB 1.611 39.651 38.000 0.067 0.000 1.239 112 I HN 0.526 nan 8.210 nan 0.000 0.420 113 S N 5.094 120.843 115.700 0.080 0.000 2.588 113 S HA 0.672 5.141 4.470 -0.002 0.000 0.275 113 S C -1.432 173.213 174.600 0.075 0.000 1.130 113 S CA -0.583 57.656 58.200 0.064 0.000 0.855 113 S CB 2.363 65.593 63.200 0.050 0.000 1.116 113 S HN 0.492 nan 8.310 nan 0.000 0.472 114 V N 0.849 120.774 119.914 0.018 0.000 2.789 114 V HA 0.624 4.743 4.120 -0.002 0.000 0.311 114 V C -1.254 174.772 176.094 -0.114 0.000 1.073 114 V CA -0.458 61.822 62.300 -0.033 0.000 0.921 114 V CB 1.240 33.011 31.823 -0.086 0.000 1.009 114 V HN 1.104 nan 8.190 nan 0.000 0.426 115 C N 5.803 124.974 119.300 -0.216 0.000 2.303 115 C HA 0.551 5.010 4.460 -0.002 0.000 0.326 115 C C 0.111 174.842 174.990 -0.432 0.000 1.285 115 C CA -0.728 57.962 59.018 -0.546 0.000 1.675 115 C CB 0.834 27.774 27.740 -1.334 0.000 2.289 115 C HN 0.951 nan 8.230 nan 0.000 0.512 116 Q N 0.640 120.275 119.800 -0.275 0.000 2.439 116 Q HA -0.165 4.174 4.340 -0.002 0.000 0.325 116 Q C -2.108 173.823 176.000 -0.114 0.000 1.372 116 Q CA 0.612 56.352 55.803 -0.106 0.000 0.909 116 Q CB -1.539 27.233 28.738 0.057 0.000 1.167 116 Q HN 0.684 nan 8.270 nan 0.000 0.418 117 P HA 0.028 nan 4.420 nan 0.000 0.266 117 P C 0.207 177.409 177.300 -0.165 0.000 1.195 117 P CA 0.398 63.374 63.100 -0.206 0.000 0.768 117 P CB 0.675 32.283 31.700 -0.154 0.000 0.838 118 N N 1.051 119.616 118.700 -0.224 0.000 3.343 118 N HA 0.109 4.848 4.740 -0.002 0.000 0.330 118 N C 0.928 176.343 175.510 -0.158 0.000 1.560 118 N CA -0.566 52.397 53.050 -0.145 0.000 0.752 118 N CB -0.159 38.267 38.487 -0.103 0.000 1.863 118 N HN 0.185 nan 8.380 nan 0.000 0.636 119 E N -0.228 119.915 120.200 -0.096 0.000 2.130 119 E HA -0.114 4.235 4.350 -0.002 0.000 0.196 119 E C 1.500 178.046 176.600 -0.090 0.000 0.998 119 E CA 1.855 58.214 56.400 -0.068 0.000 0.806 119 E CB -0.249 29.434 29.700 -0.029 0.000 0.738 119 E HN 0.551 nan 8.360 nan 0.000 0.459 120 M N -0.199 119.334 119.600 -0.112 0.000 2.159 120 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 120 M C 2.210 178.383 176.300 -0.212 0.000 1.063 120 M CA 0.995 56.258 55.300 -0.062 0.000 1.110 120 M CB -0.673 31.963 32.600 0.062 0.000 1.374 120 M HN 0.115 nan 8.290 nan 0.000 0.411 121 V N 0.322 119.896 119.914 -0.567 0.000 2.379 121 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 121 V C 2.487 178.253 176.094 -0.548 0.000 1.044 121 V CA 1.718 63.568 62.300 -0.750 0.000 1.036 121 V CB -0.834 30.455 31.823 -0.890 0.000 0.664 121 V HN 0.471 nan 8.190 nan 0.000 0.453 122 K N 0.784 120.980 120.400 -0.339 0.000 2.009 122 K HA -0.285 4.034 4.320 -0.002 0.000 0.210 122 K C 2.329 178.912 176.600 -0.028 0.000 1.049 122 K CA 2.239 58.447 56.287 -0.132 0.000 0.929 122 K CB -0.244 32.250 32.500 -0.010 0.000 0.714 122 K HN 0.379 nan 8.250 nan 0.000 0.440 123 K N 0.243 120.634 120.400 -0.016 0.000 2.032 123 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 123 K C 2.056 178.706 176.600 0.084 0.000 1.048 123 K CA 1.877 58.188 56.287 0.040 0.000 0.927 123 K CB -0.084 32.435 32.500 0.031 0.000 0.712 123 K HN 0.183 nan 8.250 nan 0.000 0.441 124 I N -0.648 119.984 120.570 0.104 0.000 2.368 124 I HA -0.116 4.053 4.170 -0.002 0.000 0.238 124 I C 1.962 178.177 176.117 0.163 0.000 1.076 124 I CA 0.576 61.977 61.300 0.169 0.000 1.397 124 I CB -0.224 37.960 38.000 0.307 0.000 1.141 124 I HN 0.018 nan 8.210 nan 0.000 0.430 125 F N -0.036 119.833 119.950 -0.135 0.000 2.206 125 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 125 F C 2.156 177.968 175.800 0.020 0.000 1.090 125 F CA 1.423 59.347 58.000 -0.127 0.000 1.323 125 F CB -0.415 38.401 39.000 -0.307 0.000 1.028 125 F HN 0.010 nan 8.300 nan 0.000 0.492 126 Y N -0.455 119.937 120.300 0.152 0.000 2.222 126 Y HA 0.002 4.550 4.550 -0.002 0.000 0.290 126 Y C 2.288 178.169 175.900 -0.033 0.000 1.123 126 Y CA 0.341 58.477 58.100 0.060 0.000 1.120 126 Y CB -1.290 37.206 38.460 0.060 0.000 1.060 126 Y HN -0.103 nan 8.280 nan 0.000 0.508 127 D N -0.641 119.857 120.400 0.164 0.000 2.183 127 D HA -0.117 4.522 4.640 -0.002 0.000 0.203 127 D C 1.847 178.104 176.300 -0.073 0.000 0.969 127 D CA 0.969 55.010 54.000 0.068 0.000 0.842 127 D CB -0.290 40.575 40.800 0.109 0.000 0.957 127 D HN 0.195 nan 8.370 nan 0.000 0.484 128 F N 0.454 120.258 119.950 -0.242 0.000 2.208 128 F HA 0.187 4.713 4.527 -0.002 0.000 0.282 128 F C 1.862 177.249 175.800 -0.688 0.000 1.071 128 F CA 0.584 58.381 58.000 -0.338 0.000 1.228 128 F CB -0.298 38.664 39.000 -0.064 0.000 1.088 128 F HN -0.211 nan 8.300 nan 0.000 0.512 129 L N -0.346 120.646 121.223 -0.385 0.000 2.554 129 L HA -0.025 4.314 4.340 -0.002 0.000 0.226 129 L C 0.127 176.832 176.870 -0.275 0.000 1.137 129 L CA 0.515 55.135 54.840 -0.366 0.000 0.863 129 L CB -0.700 41.275 42.059 -0.139 0.000 0.985 129 L HN 0.323 nan 8.230 nan 0.000 0.451 130 H N -1.965 117.047 119.070 -0.097 0.000 2.903 130 H HA -0.108 4.447 4.556 -0.002 0.000 0.285 130 H C 0.077 175.415 175.328 0.016 0.000 1.231 130 H CA 0.168 56.178 56.048 -0.064 0.000 1.135 130 H CB -2.116 27.553 29.762 -0.154 0.000 1.328 130 H HN 0.074 nan 8.280 nan 0.000 0.388 131 V N 1.772 121.790 119.914 0.172 0.000 2.649 131 V HA 0.057 4.175 4.120 -0.002 0.000 0.292 131 V C 1.201 177.423 176.094 0.213 0.000 1.055 131 V CA -0.482 61.949 62.300 0.219 0.000 1.023 131 V CB 1.276 33.274 31.823 0.292 0.000 0.992 131 V HN 0.289 nan 8.190 nan 0.000 0.480 132 N N 2.266 121.027 118.700 0.102 0.000 2.441 132 N HA 0.076 4.815 4.740 -0.002 0.000 0.251 132 N C -0.172 175.261 175.510 -0.129 0.000 1.242 132 N CA -0.196 52.838 53.050 -0.027 0.000 0.898 132 N CB 0.854 39.333 38.487 -0.014 0.000 1.100 132 N HN 0.422 nan 8.380 nan 0.000 0.443 133 V N 3.060 122.724 119.914 -0.418 0.000 2.584 133 V HA -0.073 4.046 4.120 -0.002 0.000 0.303 133 V C 1.005 177.024 176.094 -0.124 0.000 1.035 133 V CA 0.364 62.309 62.300 -0.592 0.000 1.172 133 V CB -0.343 31.181 31.823 -0.498 0.000 0.896 133 V HN 0.408 nan 8.190 nan 0.000 0.486 134 I N 7.710 128.324 120.570 0.073 0.000 2.428 134 I HA 0.305 4.474 4.170 -0.002 0.000 0.289 134 I C -1.969 174.177 176.117 0.048 0.000 1.019 134 I CA -1.833 59.529 61.300 0.104 0.000 1.351 134 I CB 1.386 39.484 38.000 0.164 0.000 1.412 134 I HN 0.471 nan 8.210 nan 0.000 0.513 135 P HA 0.095 nan 4.420 nan 0.000 0.271 135 P C -0.632 176.665 177.300 -0.006 0.000 1.216 135 P CA -0.183 62.917 63.100 -0.001 0.000 0.776 135 P CB 0.406 32.104 31.700 -0.004 0.000 0.881 136 T N 1.890 116.431 114.554 -0.022 0.000 2.856 136 T HA 0.447 4.796 4.350 -0.002 0.000 0.292 136 T C 0.151 174.817 174.700 -0.057 0.000 0.980 136 T CA -0.259 61.813 62.100 -0.046 0.000 1.091 136 T CB 0.349 69.188 68.868 -0.048 0.000 0.936 136 T HN 0.338 nan 8.240 nan 0.000 0.503 137 V N 0.549 120.410 119.914 -0.087 0.000 3.130 137 V HA 0.876 4.995 4.120 -0.002 0.000 0.310 137 V C 0.113 176.118 176.094 -0.148 0.000 1.158 137 V CA -1.252 60.990 62.300 -0.096 0.000 1.029 137 V CB 1.830 33.599 31.823 -0.089 0.000 1.057 137 V HN 0.911 nan 8.190 nan 0.000 0.436 138 S N 1.174 116.806 115.700 -0.113 0.000 2.593 138 S HA 0.363 4.832 4.470 -0.002 0.000 0.269 138 S C 0.603 175.121 174.600 -0.136 0.000 1.334 138 S CA 0.023 58.164 58.200 -0.097 0.000 1.015 138 S CB 0.156 63.341 63.200 -0.025 0.000 0.912 138 S HN 0.699 nan 8.310 nan 0.000 0.541 139 F N 0.726 120.638 119.950 -0.063 0.000 2.161 139 F HA -0.061 4.465 4.527 -0.002 0.000 0.300 139 F C 2.663 178.378 175.800 -0.143 0.000 1.089 139 F CA 1.795 59.735 58.000 -0.101 0.000 1.282 139 F CB -0.355 38.635 39.000 -0.018 0.000 1.010 139 F HN 0.721 nan 8.300 nan 0.000 0.485 140 E N 0.741 120.996 120.200 0.091 0.000 2.058 140 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 140 E C 1.963 178.539 176.600 -0.041 0.000 0.997 140 E CA 1.811 58.223 56.400 0.020 0.000 0.801 140 E CB -0.216 29.495 29.700 0.019 0.000 0.746 140 E HN 0.410 nan 8.360 nan 0.000 0.450 141 E N -0.392 119.771 120.200 -0.063 0.000 2.077 141 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 141 E C 2.066 178.574 176.600 -0.154 0.000 0.989 141 E CA 0.856 57.204 56.400 -0.087 0.000 0.800 141 E CB -0.238 29.414 29.700 -0.080 0.000 0.746 141 E HN 0.385 nan 8.360 nan 0.000 0.452 142 A N 1.469 124.126 122.820 -0.271 0.000 1.940 142 A HA -0.224 4.094 4.320 -0.002 0.000 0.219 142 A C 2.286 179.586 177.584 -0.473 0.000 1.176 142 A CA 2.006 53.721 52.037 -0.536 0.000 0.631 142 A CB -0.692 17.635 19.000 -1.123 0.000 0.814 142 A HN 0.339 nan 8.150 nan 0.000 0.446 143 S N -0.241 115.285 115.700 -0.290 0.000 2.507 143 S HA -0.081 4.388 4.470 -0.002 0.000 0.235 143 S C 1.177 175.737 174.600 -0.067 0.000 0.988 143 S CA 1.184 59.304 58.200 -0.134 0.000 0.944 143 S CB -0.440 62.736 63.200 -0.041 0.000 0.762 143 S HN 0.572 nan 8.310 nan 0.000 0.526 144 N N 0.929 119.583 118.700 -0.076 0.000 2.236 144 N HA 0.248 4.987 4.740 -0.002 0.000 0.196 144 N C -0.236 175.258 175.510 -0.028 0.000 1.114 144 N CA 0.167 53.195 53.050 -0.036 0.000 0.859 144 N CB 0.428 38.897 38.487 -0.031 0.000 0.982 144 N HN 0.563 nan 8.380 nan 0.000 0.493 145 K N 0.691 121.067 120.400 -0.040 0.000 2.132 145 K HA 0.212 4.531 4.320 -0.002 0.000 0.241 145 K C 0.086 176.697 176.600 0.019 0.000 1.000 145 K CA -0.600 55.680 56.287 -0.011 0.000 0.911 145 K CB 1.335 33.826 32.500 -0.015 0.000 1.093 145 K HN -0.088 nan 8.250 nan 0.000 0.460 146 E N 1.498 121.711 120.200 0.023 0.000 2.003 146 E HA 0.099 4.448 4.350 -0.002 0.000 0.279 146 E C -1.289 175.338 176.600 0.045 0.000 1.132 146 E CA -0.339 56.079 56.400 0.031 0.000 0.888 146 E CB 0.318 30.030 29.700 0.020 0.000 1.056 146 E HN 0.172 nan 8.360 nan 0.000 0.399 147 V N 6.995 126.953 119.914 0.074 0.000 2.398 147 V HA 0.180 4.299 4.120 -0.002 0.000 0.286 147 V C 1.111 177.253 176.094 0.080 0.000 1.026 147 V CA -0.383 61.981 62.300 0.108 0.000 0.868 147 V CB 1.423 33.370 31.823 0.206 0.000 0.982 147 V HN 0.780 nan 8.190 nan 0.000 0.443 148 I N 2.467 123.072 120.570 0.058 0.000 2.585 148 I HA 0.132 4.301 4.170 -0.002 0.000 0.254 148 I C 0.913 177.075 176.117 0.075 0.000 1.129 148 I CA 0.808 62.140 61.300 0.053 0.000 1.455 148 I CB 0.316 38.328 38.000 0.020 0.000 1.111 148 I HN 0.639 nan 8.210 nan 0.000 0.433 149 Q N 1.037 120.882 119.800 0.076 0.000 2.340 149 Q HA 0.541 4.880 4.340 -0.002 0.000 0.276 149 Q C -1.503 174.520 176.000 0.037 0.000 1.048 149 Q CA -0.509 55.340 55.803 0.076 0.000 0.832 149 Q CB 2.404 31.204 28.738 0.102 0.000 1.373 149 Q HN 0.077 nan 8.270 nan 0.000 0.409 150 M N 1.712 121.305 119.600 -0.012 0.000 2.456 150 M HA 0.479 4.958 4.480 -0.002 0.000 0.324 150 M C -0.915 175.314 176.300 -0.117 0.000 1.124 150 M CA -0.649 54.546 55.300 -0.176 0.000 0.959 150 M CB 2.471 34.921 32.600 -0.250 0.000 1.692 150 M HN 0.506 nan 8.290 nan 0.000 0.444 151 T N 3.173 117.618 114.554 -0.181 0.000 3.150 151 T HA 0.376 4.724 4.350 -0.002 0.000 0.383 151 T C -2.641 171.968 174.700 -0.151 0.000 1.313 151 T CA -1.178 60.852 62.100 -0.117 0.000 1.235 151 T CB 0.296 69.103 68.868 -0.101 0.000 1.088 151 T HN 0.365 nan 8.240 nan 0.000 0.556 152 P HA 0.331 nan 4.420 nan 0.000 0.279 152 P C -0.713 176.600 177.300 0.020 0.000 1.239 152 P CA -0.621 62.512 63.100 0.055 0.000 0.789 152 P CB 0.745 32.498 31.700 0.089 0.000 0.933 153 F N 3.873 123.854 119.950 0.052 0.000 2.573 153 F HA 0.277 4.803 4.527 -0.002 0.000 0.349 153 F C 0.959 176.819 175.800 0.100 0.000 1.213 153 F CA -0.289 57.764 58.000 0.088 0.000 1.300 153 F CB -0.504 38.505 39.000 0.015 0.000 1.661 153 F HN 0.140 nan 8.300 nan 0.000 0.616 154 I N -1.380 119.288 120.570 0.164 0.000 2.603 154 I HA 0.652 4.821 4.170 -0.002 0.000 0.300 154 I C 0.380 176.547 176.117 0.083 0.000 1.017 154 I CA -0.941 60.451 61.300 0.153 0.000 1.098 154 I CB 1.766 39.878 38.000 0.187 0.000 1.279 154 I HN 0.186 nan 8.210 nan 0.000 0.437 155 T N -0.218 114.383 114.554 0.079 0.000 2.726 155 T HA 0.132 4.481 4.350 -0.002 0.000 0.294 155 T C 0.890 175.599 174.700 0.015 0.000 1.013 155 T CA 0.249 62.368 62.100 0.032 0.000 0.996 155 T CB 1.303 70.191 68.868 0.032 0.000 1.016 155 T HN 0.924 nan 8.240 nan 0.000 0.529 156 E N -0.087 120.105 120.200 -0.012 0.000 2.106 156 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 156 E C 2.025 178.623 176.600 -0.003 0.000 0.984 156 E CA 1.389 57.777 56.400 -0.020 0.000 0.806 156 E CB -0.162 29.518 29.700 -0.033 0.000 0.750 156 E HN 0.866 nan 8.360 nan 0.000 0.458 157 E N 0.476 120.682 120.200 0.011 0.000 2.051 157 E HA -0.264 4.085 4.350 -0.002 0.000 0.192 157 E C 1.859 178.490 176.600 0.052 0.000 0.991 157 E CA 1.584 57.998 56.400 0.024 0.000 0.799 157 E CB -0.022 29.694 29.700 0.027 0.000 0.748 157 E HN 0.387 nan 8.360 nan 0.000 0.449 158 E N 0.376 120.631 120.200 0.091 0.000 2.106 158 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 158 E C 2.059 178.694 176.600 0.059 0.000 0.984 158 E CA 1.012 57.526 56.400 0.191 0.000 0.806 158 E CB -0.079 29.796 29.700 0.290 0.000 0.750 158 E HN 0.378 nan 8.360 nan 0.000 0.458 159 E N 1.212 121.413 120.200 0.003 0.000 2.070 159 E HA -0.257 4.092 4.350 -0.002 0.000 0.197 159 E C 1.631 178.168 176.600 -0.106 0.000 1.004 159 E CA 1.174 57.529 56.400 -0.075 0.000 0.805 159 E CB 0.196 29.869 29.700 -0.046 0.000 0.744 159 E HN -0.035 nan 8.360 nan 0.000 0.451 160 K N 0.628 120.995 120.400 -0.056 0.000 2.211 160 K HA -0.144 4.175 4.320 -0.002 0.000 0.203 160 K C 1.957 178.516 176.600 -0.067 0.000 1.050 160 K CA 1.063 57.318 56.287 -0.054 0.000 0.945 160 K CB -0.275 32.210 32.500 -0.026 0.000 0.732 160 K HN 0.366 nan 8.250 nan 0.000 0.451 161 E N 0.536 120.703 120.200 -0.056 0.000 2.072 161 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 161 E C 1.712 178.186 176.600 -0.211 0.000 0.985 161 E CA 0.692 57.070 56.400 -0.036 0.000 0.801 161 E CB 0.233 30.020 29.700 0.145 0.000 0.750 161 E HN -0.004 nan 8.360 nan 0.000 0.452 162 V N 0.717 120.310 119.914 -0.535 0.000 3.235 162 V HA -0.040 4.079 4.120 -0.002 0.000 0.259 162 V C 2.001 177.889 176.094 -0.343 0.000 1.133 162 V CA 0.420 62.277 62.300 -0.738 0.000 1.128 162 V CB -0.137 30.840 31.823 -1.409 0.000 0.757 162 V HN 0.308 nan 8.190 nan 0.000 0.469 163 L N 0.732 121.818 121.223 -0.228 0.000 2.021 163 L HA -0.168 4.171 4.340 -0.002 0.000 0.215 163 L C -0.072 176.742 176.870 -0.094 0.000 1.074 163 L CA 2.313 57.074 54.840 -0.132 0.000 0.760 163 L CB -1.547 40.458 42.059 -0.090 0.000 0.889 163 L HN 0.373 nan 8.230 nan 0.000 0.433 164 P HA -0.094 nan 4.420 nan 0.000 0.222 164 P C 1.149 178.423 177.300 -0.044 0.000 1.147 164 P CA 1.157 64.227 63.100 -0.049 0.000 0.790 164 P CB 0.134 31.812 31.700 -0.036 0.000 0.780 165 S N -0.721 114.940 115.700 -0.065 0.000 2.556 165 S HA 0.160 4.629 4.470 -0.002 0.000 0.216 165 S C 1.037 175.616 174.600 -0.034 0.000 0.970 165 S CA -0.086 58.090 58.200 -0.040 0.000 0.912 165 S CB -0.559 62.622 63.200 -0.031 0.000 0.790 165 S HN 0.266 nan 8.310 nan 0.000 0.504 166 I N -1.153 119.389 120.570 -0.048 0.000 2.997 166 I HA 0.375 4.544 4.170 -0.002 0.000 0.329 166 I C -2.348 173.758 176.117 -0.019 0.000 1.367 166 I CA -2.202 59.083 61.300 -0.026 0.000 0.902 166 I CB 1.055 39.036 38.000 -0.032 0.000 2.104 166 I HN -0.180 nan 8.210 nan 0.000 0.581 167 P HA -0.082 nan 4.420 nan 0.000 0.230 167 P C 1.133 178.431 177.300 -0.003 0.000 1.158 167 P CA 1.324 64.418 63.100 -0.010 0.000 0.769 167 P CB 0.181 31.878 31.700 -0.006 0.000 0.807 168 T N -5.025 109.532 114.554 0.004 0.000 3.003 168 T HA 0.169 4.518 4.350 -0.002 0.000 0.261 168 T C 0.758 175.467 174.700 0.015 0.000 1.003 168 T CA -0.208 61.898 62.100 0.010 0.000 0.917 168 T CB -0.929 67.949 68.868 0.016 0.000 1.084 168 T HN -0.074 nan 8.240 nan 0.000 0.522 169 C N 3.038 122.346 119.300 0.014 0.000 2.520 169 C HA 0.564 5.023 4.460 -0.002 0.000 0.376 169 C C 0.649 175.649 174.990 0.016 0.000 1.268 169 C CA -0.842 58.189 59.018 0.022 0.000 2.414 169 C CB 0.567 28.321 27.740 0.023 0.000 2.521 169 C HN 0.469 nan 8.230 nan 0.000 0.618 170 E N 1.354 121.570 120.200 0.027 0.000 2.313 170 E HA 0.560 4.909 4.350 -0.002 0.000 0.272 170 E C -0.775 175.843 176.600 0.029 0.000 1.038 170 E CA -0.016 56.399 56.400 0.025 0.000 0.863 170 E CB 1.056 30.777 29.700 0.034 0.000 1.060 170 E HN 0.463 nan 8.360 nan 0.000 0.402 171 I N 0.721 121.304 120.570 0.022 0.000 2.478 171 I HA 0.503 4.672 4.170 -0.002 0.000 0.287 171 I C 0.255 176.389 176.117 0.029 0.000 1.042 171 I CA -0.697 60.616 61.300 0.022 0.000 1.067 171 I CB 2.297 40.295 38.000 -0.003 0.000 1.233 171 I HN 0.407 nan 8.210 nan 0.000 0.431 172 G N 4.955 113.788 108.800 0.055 0.000 2.574 172 G HA2 0.796 4.755 3.960 -0.002 0.000 0.299 172 G HA3 0.796 4.755 3.960 -0.002 0.000 0.299 172 G C -1.243 173.691 174.900 0.058 0.000 1.298 172 G CA -0.815 44.325 45.100 0.067 0.000 0.952 172 G HN 0.493 nan 8.290 nan 0.000 0.477 173 R N 0.278 120.795 120.500 0.029 0.000 2.686 173 R HA 0.370 4.709 4.340 -0.002 0.000 0.286 173 R C 0.068 176.411 176.300 0.072 0.000 0.969 173 R CA -1.012 55.046 56.100 -0.070 0.000 0.898 173 R CB 2.068 32.247 30.300 -0.201 0.000 1.183 173 R HN 0.800 nan 8.270 nan 0.000 0.456 174 W N 1.446 122.712 121.300 -0.057 0.000 2.998 174 W HA 0.252 4.911 4.660 -0.002 0.000 0.336 174 W C -0.809 175.757 176.519 0.078 0.000 1.112 174 W CA -0.195 57.183 57.345 0.055 0.000 1.682 174 W CB 0.258 29.824 29.460 0.177 0.000 1.065 174 W HN 0.402 nan 8.180 nan 0.000 0.570 175 Y N 2.148 122.064 120.300 -0.640 0.000 2.513 175 Y HA 0.367 4.916 4.550 -0.002 0.000 0.340 175 Y C -2.000 173.459 175.900 -0.736 0.000 1.055 175 Y CA -2.086 55.596 58.100 -0.696 0.000 1.020 175 Y CB 2.061 39.991 38.460 -0.883 0.000 1.301 175 Y HN -0.374 nan 8.280 nan 0.000 0.453 176 P HA 0.014 nan 4.420 nan 0.000 0.223 176 P C 0.581 177.673 177.300 -0.348 0.000 1.151 176 P CA 1.651 64.444 63.100 -0.511 0.000 0.787 176 P CB 0.262 31.677 31.700 -0.475 0.000 0.788 177 A N -1.383 121.325 122.820 -0.187 0.000 2.238 177 A HA 0.309 4.628 4.320 -0.002 0.000 0.208 177 A C 0.462 178.098 177.584 0.087 0.000 1.177 177 A CA 0.171 52.252 52.037 0.074 0.000 0.804 177 A CB -1.006 18.223 19.000 0.382 0.000 0.823 177 A HN 0.320 nan 8.150 nan 0.000 0.482 178 F N -4.924 114.881 119.950 -0.241 0.000 2.741 178 F HA 0.777 5.303 4.527 -0.001 0.000 0.313 178 F C -0.579 175.033 175.800 -0.314 0.000 1.153 178 F CA -1.152 56.584 58.000 -0.440 0.000 0.931 178 F CB 0.753 39.141 39.000 -1.020 0.000 1.335 178 F HN 0.069 nan 8.300 nan 0.000 0.460 179 A N 0.424 123.221 122.820 -0.039 0.000 2.469 179 A HA 0.732 5.051 4.320 -0.002 0.000 0.299 179 A C -1.938 175.705 177.584 0.098 0.000 1.098 179 A CA -0.732 51.284 52.037 -0.035 0.000 0.737 179 A CB 1.441 20.416 19.000 -0.041 0.000 1.312 179 A HN 0.710 nan 8.150 nan 0.000 0.414 180 D N 0.748 121.230 120.400 0.137 0.000 2.217 180 D HA 0.513 5.152 4.640 -0.002 0.000 0.243 180 D C -0.896 175.467 176.300 0.105 0.000 1.054 180 D CA 0.038 54.142 54.000 0.174 0.000 0.838 180 D CB 1.907 42.886 40.800 0.298 0.000 1.162 180 D HN 0.168 nan 8.370 nan 0.000 0.472 181 V N 2.189 122.147 119.914 0.073 0.000 2.448 181 V HA 0.587 4.706 4.120 -0.002 0.000 0.295 181 V C 0.410 176.544 176.094 0.067 0.000 1.025 181 V CA -0.490 61.841 62.300 0.051 0.000 0.859 181 V CB 1.669 33.505 31.823 0.021 0.000 0.988 181 V HN 0.761 nan 8.190 nan 0.000 0.431 182 T N 1.569 116.166 114.554 0.072 0.000 2.838 182 T HA 0.874 5.223 4.350 -0.002 0.000 0.292 182 T C -0.029 174.714 174.700 0.072 0.000 1.113 182 T CA -0.350 61.799 62.100 0.083 0.000 1.008 182 T CB 1.910 70.841 68.868 0.104 0.000 1.259 182 T HN 0.955 nan 8.240 nan 0.000 0.520 183 A N 0.873 123.741 122.820 0.080 0.000 2.327 183 A HA 0.577 4.896 4.320 -0.002 0.000 0.255 183 A C 0.448 178.072 177.584 0.068 0.000 1.099 183 A CA -0.449 51.631 52.037 0.072 0.000 0.801 183 A CB -0.270 18.776 19.000 0.078 0.000 1.062 183 A HN 1.000 nan 8.150 nan 0.000 0.496 184 K N 0.058 120.490 120.400 0.054 0.000 2.504 184 K HA 0.267 4.586 4.320 -0.002 0.000 0.278 184 K C 1.176 177.802 176.600 0.042 0.000 1.025 184 K CA 1.740 58.051 56.287 0.039 0.000 1.093 184 K CB -0.663 31.856 32.500 0.032 0.000 0.873 184 K HN 1.873 nan 8.250 nan 0.000 0.483 185 G N 3.446 112.258 108.800 0.019 0.000 2.205 185 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.261 185 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.261 185 G C -0.528 174.373 174.900 0.001 0.000 0.980 185 G CA 0.276 45.373 45.100 -0.004 0.000 0.632 185 G HN 0.711 nan 8.290 nan 0.000 0.533 186 D N 2.050 122.482 120.400 0.052 0.000 2.453 186 D HA 0.480 5.118 4.640 -0.002 0.000 0.223 186 D C 0.969 177.305 176.300 0.059 0.000 1.183 186 D CA 1.118 55.170 54.000 0.086 0.000 0.933 186 D CB 0.706 41.603 40.800 0.162 0.000 1.038 186 D HN 0.609 nan 8.370 nan 0.000 0.513 187 T N -2.176 112.387 114.554 0.014 0.000 2.888 187 T HA 0.335 4.684 4.350 -0.002 0.000 0.288 187 T C 1.138 175.830 174.700 -0.014 0.000 1.063 187 T CA -0.841 61.264 62.100 0.008 0.000 1.010 187 T CB 2.030 70.886 68.868 -0.021 0.000 1.214 187 T HN -0.031 nan 8.240 nan 0.000 0.533 188 K N -0.010 120.385 120.400 -0.008 0.000 2.211 188 K HA -0.169 4.150 4.320 -0.002 0.000 0.204 188 K C 2.370 178.901 176.600 -0.114 0.000 1.047 188 K CA 1.499 57.766 56.287 -0.033 0.000 0.935 188 K CB -0.170 32.328 32.500 -0.004 0.000 0.728 188 K HN 0.726 nan 8.250 nan 0.000 0.452 189 Q N 1.751 121.467 119.800 -0.141 0.000 2.096 189 Q HA -0.273 4.066 4.340 -0.002 0.000 0.204 189 Q C 2.021 177.862 176.000 -0.265 0.000 0.982 189 Q CA 1.896 57.555 55.803 -0.241 0.000 0.850 189 Q CB -0.025 28.476 28.738 -0.395 0.000 0.901 189 Q HN 0.007 nan 8.270 nan 0.000 0.422 190 K N 0.182 120.450 120.400 -0.221 0.000 2.063 190 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 190 K C 1.923 178.399 176.600 -0.206 0.000 1.048 190 K CA 1.968 58.120 56.287 -0.225 0.000 0.928 190 K CB -1.045 31.337 32.500 -0.197 0.000 0.713 190 K HN 0.377 nan 8.250 nan 0.000 0.442 191 G N 0.937 109.654 108.800 -0.138 0.000 2.440 191 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.218 191 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.218 191 G C 1.645 176.429 174.900 -0.193 0.000 1.154 191 G CA 1.134 46.171 45.100 -0.105 0.000 0.767 191 G HN 0.352 nan 8.290 nan 0.000 0.552 192 I N 0.981 121.349 120.570 -0.337 0.000 2.163 192 I HA -0.173 3.996 4.170 -0.002 0.000 0.243 192 I C 2.336 178.301 176.117 -0.254 0.000 1.085 192 I CA 1.359 62.317 61.300 -0.570 0.000 1.347 192 I CB -0.239 37.333 38.000 -0.713 0.000 1.044 192 I HN 0.073 nan 8.210 nan 0.000 0.408 193 D N 0.586 120.900 120.400 -0.144 0.000 2.123 193 D HA -0.171 4.468 4.640 -0.002 0.000 0.196 193 D C 2.168 178.423 176.300 -0.075 0.000 0.992 193 D CA 1.099 55.056 54.000 -0.071 0.000 0.833 193 D CB -0.229 40.526 40.800 -0.075 0.000 0.954 193 D HN 0.325 nan 8.370 nan 0.000 0.455 194 E N 0.365 120.497 120.200 -0.113 0.000 2.072 194 E HA -0.092 4.257 4.350 -0.002 0.000 0.191 194 E C 2.380 178.982 176.600 0.004 0.000 0.985 194 E CA 0.249 56.608 56.400 -0.067 0.000 0.801 194 E CB -0.095 29.548 29.700 -0.094 0.000 0.750 194 E HN 0.303 nan 8.360 nan 0.000 0.452 195 I N 1.818 122.370 120.570 -0.030 0.000 2.179 195 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 195 I C 2.701 178.903 176.117 0.141 0.000 1.088 195 I CA 1.014 62.304 61.300 -0.017 0.000 1.357 195 I CB -1.024 36.807 38.000 -0.282 0.000 1.051 195 I HN 0.138 nan 8.210 nan 0.000 0.409 196 I N -0.869 119.757 120.570 0.095 0.000 2.394 196 I HA -0.215 3.954 4.170 -0.002 0.000 0.251 196 I C 2.752 178.959 176.117 0.151 0.000 1.136 196 I CA 1.162 62.554 61.300 0.155 0.000 1.425 196 I CB -0.625 37.438 38.000 0.105 0.000 1.079 196 I HN 0.120 nan 8.210 nan 0.000 0.425 197 R N 0.841 121.400 120.500 0.097 0.000 2.083 197 R HA -0.302 4.037 4.340 -0.002 0.000 0.237 197 R C 2.503 178.859 176.300 0.094 0.000 1.137 197 R CA 2.399 58.543 56.100 0.073 0.000 0.951 197 R CB -0.697 29.628 30.300 0.043 0.000 0.851 197 R HN 0.569 nan 8.270 nan 0.000 0.434 198 H N -0.978 118.107 119.070 0.024 0.000 2.387 198 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 198 H C 1.084 176.317 175.328 -0.159 0.000 1.090 198 H CA 2.133 58.135 56.048 -0.076 0.000 1.332 198 H CB -0.040 29.659 29.762 -0.105 0.000 1.386 198 H HN 0.232 nan 8.280 nan 0.000 0.516 199 F N -0.807 119.185 119.950 0.070 0.000 2.765 199 F HA 0.240 4.766 4.527 -0.002 0.000 0.302 199 F C 1.895 177.704 175.800 0.015 0.000 1.111 199 F CA 0.579 58.608 58.000 0.047 0.000 1.359 199 F CB 0.512 39.604 39.000 0.154 0.000 1.097 199 F HN 0.355 nan 8.300 nan 0.000 0.577 200 G N 1.496 110.375 108.800 0.133 0.000 2.160 200 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.251 200 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.251 200 G C 0.241 175.200 174.900 0.099 0.000 1.008 200 G CA -0.038 45.111 45.100 0.082 0.000 0.724 200 G HN 0.323 nan 8.290 nan 0.000 0.514 201 I N 0.469 121.122 120.570 0.137 0.000 2.472 201 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 201 I C 0.562 176.716 176.117 0.063 0.000 1.016 201 I CA -0.763 60.599 61.300 0.103 0.000 1.348 201 I CB 0.984 39.065 38.000 0.134 0.000 1.417 201 I HN -0.145 nan 8.210 nan 0.000 0.521 202 K N 4.559 124.978 120.400 0.031 0.000 2.118 202 K HA 0.178 4.497 4.320 -0.002 0.000 0.264 202 K C 0.621 177.209 176.600 -0.019 0.000 1.000 202 K CA -0.651 55.637 56.287 0.002 0.000 0.929 202 K CB 1.299 33.793 32.500 -0.010 0.000 1.021 202 K HN 0.404 nan 8.250 nan 0.000 0.463 203 L N 2.699 123.887 121.223 -0.059 0.000 2.127 203 L HA -0.215 4.124 4.340 -0.002 0.000 0.211 203 L C 1.567 178.364 176.870 -0.122 0.000 1.089 203 L CA 1.902 56.663 54.840 -0.131 0.000 0.757 203 L CB -0.486 41.445 42.059 -0.213 0.000 0.899 203 L HN 0.709 nan 8.230 nan 0.000 0.434 204 E N -0.802 119.346 120.200 -0.088 0.000 2.333 204 E HA -0.210 4.139 4.350 -0.002 0.000 0.198 204 E C 1.141 177.701 176.600 -0.068 0.000 1.007 204 E CA 1.351 57.705 56.400 -0.078 0.000 0.845 204 E CB -0.288 29.379 29.700 -0.055 0.000 0.766 204 E HN 0.625 nan 8.360 nan 0.000 0.507 205 E N 0.919 121.090 120.200 -0.047 0.000 2.499 205 E HA 0.056 4.404 4.350 -0.002 0.000 0.199 205 E C -0.315 176.275 176.600 -0.016 0.000 1.016 205 E CA 0.013 56.394 56.400 -0.032 0.000 0.933 205 E CB 0.751 30.446 29.700 -0.010 0.000 1.050 205 E HN 0.236 nan 8.360 nan 0.000 0.462 206 T N -1.416 113.125 114.554 -0.022 0.000 2.925 206 T HA 0.657 5.006 4.350 -0.002 0.000 0.285 206 T C -0.286 174.385 174.700 -0.047 0.000 1.021 206 T CA -0.846 61.285 62.100 0.052 0.000 1.042 206 T CB 2.091 71.016 68.868 0.096 0.000 1.037 206 T HN -0.003 nan 8.240 nan 0.000 0.481 207 M N 2.722 122.317 119.600 -0.010 0.000 2.326 207 M HA 0.522 5.001 4.480 -0.002 0.000 0.292 207 M C -1.159 175.067 176.300 -0.123 0.000 1.081 207 M CA -0.469 54.709 55.300 -0.202 0.000 0.919 207 M CB 2.106 34.514 32.600 -0.321 0.000 1.634 207 M HN 1.029 nan 8.290 nan 0.000 0.451 208 S N 2.847 118.380 115.700 -0.279 0.000 2.600 208 S HA 0.874 5.343 4.470 -0.002 0.000 0.300 208 S C -1.249 173.112 174.600 -0.398 0.000 1.087 208 S CA -0.616 57.504 58.200 -0.134 0.000 0.965 208 S CB 1.565 64.743 63.200 -0.036 0.000 1.089 208 S HN 0.538 nan 8.310 nan 0.000 0.496 209 F N 0.039 119.949 119.950 -0.068 0.000 2.557 209 F HA 0.821 5.347 4.527 -0.002 0.000 0.316 209 F C 0.645 176.499 175.800 0.089 0.000 1.141 209 F CA -0.220 57.794 58.000 0.024 0.000 0.922 209 F CB 2.427 41.461 39.000 0.056 0.000 1.194 209 F HN 1.132 nan 8.300 nan 0.000 0.443 210 G N 1.261 110.213 108.800 0.254 0.000 2.623 210 G HA2 0.439 4.397 3.960 -0.002 0.000 0.290 210 G HA3 0.439 4.397 3.960 -0.002 0.000 0.290 210 G C -1.239 173.772 174.900 0.185 0.000 1.437 210 G CA -0.713 44.510 45.100 0.204 0.000 0.798 210 G HN 0.545 nan 8.290 nan 0.000 0.488 211 D N -1.207 119.305 120.400 0.187 0.000 2.520 211 D HA 0.271 4.910 4.640 -0.002 0.000 0.223 211 D C 0.803 177.208 176.300 0.176 0.000 1.186 211 D CA 0.570 54.682 54.000 0.186 0.000 0.821 211 D CB 1.079 42.021 40.800 0.237 0.000 1.072 211 D HN 0.806 nan 8.370 nan 0.000 0.518 212 G N -0.697 108.208 108.800 0.175 0.000 2.658 212 G HA2 0.468 4.427 3.960 -0.002 0.000 0.292 212 G HA3 0.468 4.427 3.960 -0.002 0.000 0.292 212 G C 0.819 175.792 174.900 0.121 0.000 1.320 212 G CA -0.351 44.851 45.100 0.169 0.000 0.933 212 G HN -0.014 nan 8.290 nan 0.000 0.476 213 G N 0.415 109.268 108.800 0.089 0.000 2.450 213 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.220 213 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.220 213 G C 1.379 176.325 174.900 0.077 0.000 1.130 213 G CA 1.323 46.458 45.100 0.059 0.000 0.760 213 G HN 0.720 nan 8.290 nan 0.000 0.557 214 N N 0.747 119.521 118.700 0.124 0.000 2.521 214 N HA -0.015 4.724 4.740 -0.002 0.000 0.188 214 N C 0.544 176.117 175.510 0.106 0.000 1.146 214 N CA 0.846 53.973 53.050 0.130 0.000 0.893 214 N CB -0.054 38.558 38.487 0.208 0.000 0.975 214 N HN 0.183 nan 8.380 nan 0.000 0.451 215 D N 0.340 120.800 120.400 0.100 0.000 2.367 215 D HA 0.179 4.818 4.640 -0.002 0.000 0.207 215 D C 1.836 178.166 176.300 0.050 0.000 1.034 215 D CA -0.157 53.891 54.000 0.080 0.000 0.861 215 D CB 0.483 41.345 40.800 0.103 0.000 0.943 215 D HN 0.288 nan 8.370 nan 0.000 0.515 216 I N 1.644 122.240 120.570 0.044 0.000 2.208 216 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 216 I C 2.552 178.676 176.117 0.012 0.000 1.097 216 I CA 1.296 62.611 61.300 0.026 0.000 1.363 216 I CB -0.181 37.832 38.000 0.022 0.000 1.051 216 I HN 0.004 nan 8.210 nan 0.000 0.413 217 S N 1.663 117.365 115.700 0.003 0.000 2.382 217 S HA -0.249 4.220 4.470 -0.002 0.000 0.228 217 S C 2.081 176.674 174.600 -0.012 0.000 1.027 217 S CA 1.424 59.612 58.200 -0.020 0.000 0.991 217 S CB -0.692 62.478 63.200 -0.049 0.000 0.823 217 S HN 0.613 nan 8.310 nan 0.000 0.469 218 M N 0.484 120.077 119.600 -0.013 0.000 2.349 218 M HA 0.238 4.717 4.480 -0.002 0.000 0.266 218 M C 1.966 178.257 176.300 -0.015 0.000 1.076 218 M CA 1.143 56.431 55.300 -0.019 0.000 1.126 218 M CB -0.677 31.890 32.600 -0.056 0.000 1.392 218 M HN 0.182 nan 8.290 nan 0.000 0.440 219 L N 0.465 121.685 121.223 -0.006 0.000 2.046 219 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 219 L C 2.810 179.669 176.870 -0.019 0.000 1.077 219 L CA 1.456 56.285 54.840 -0.019 0.000 0.747 219 L CB -0.527 41.533 42.059 0.002 0.000 0.896 219 L HN 0.369 nan 8.230 nan 0.000 0.432 220 R N -1.516 118.987 120.500 0.005 0.000 2.090 220 R HA -0.145 4.194 4.340 -0.002 0.000 0.228 220 R C 2.269 178.588 176.300 0.031 0.000 1.110 220 R CA 1.054 57.162 56.100 0.013 0.000 0.973 220 R CB -0.308 30.004 30.300 0.019 0.000 0.869 220 R HN 0.320 nan 8.270 nan 0.000 0.440 221 H N 0.669 119.689 119.070 -0.083 0.000 2.384 221 H HA 0.245 4.800 4.556 -0.002 0.000 0.300 221 H C 0.262 175.522 175.328 -0.114 0.000 1.057 221 H CA 0.626 56.615 56.048 -0.099 0.000 1.370 221 H CB -0.118 29.572 29.762 -0.119 0.000 1.417 221 H HN 0.188 nan 8.280 nan 0.000 0.527 222 A N 0.280 123.009 122.820 -0.152 0.000 2.448 222 A HA 0.378 4.696 4.320 -0.002 0.000 0.239 222 A C 1.882 179.351 177.584 -0.192 0.000 1.080 222 A CA 0.385 52.294 52.037 -0.212 0.000 0.779 222 A CB -0.420 18.489 19.000 -0.152 0.000 1.026 222 A HN 0.660 nan 8.150 nan 0.000 0.499 223 A N 1.408 124.117 122.820 -0.186 0.000 1.908 223 A HA 0.081 4.400 4.320 -0.002 0.000 0.218 223 A C 0.811 178.295 177.584 -0.166 0.000 1.181 223 A CA 1.451 53.392 52.037 -0.160 0.000 0.627 223 A CB -0.415 18.500 19.000 -0.141 0.000 0.818 223 A HN 0.730 nan 8.150 nan 0.000 0.445 224 I N -0.924 119.510 120.570 -0.227 0.000 2.447 224 I HA 0.490 4.659 4.170 -0.002 0.000 0.287 224 I C 0.116 176.052 176.117 -0.302 0.000 1.023 224 I CA -0.512 60.609 61.300 -0.299 0.000 1.083 224 I CB 2.048 39.719 38.000 -0.548 0.000 1.245 224 I HN 0.142 nan 8.210 nan 0.000 0.434 225 G N 5.544 114.225 108.800 -0.198 0.000 2.372 225 G HA2 0.620 4.579 3.960 -0.002 0.000 0.323 225 G HA3 0.620 4.579 3.960 -0.002 0.000 0.323 225 G C -0.968 173.860 174.900 -0.120 0.000 1.152 225 G CA -0.382 44.613 45.100 -0.175 0.000 0.906 225 G HN 0.316 nan 8.290 nan 0.000 0.460 226 V N 1.709 121.506 119.914 -0.196 0.000 2.384 226 V HA 0.684 4.803 4.120 -0.002 0.000 0.287 226 V C 0.470 176.607 176.094 0.071 0.000 1.020 226 V CA -0.801 61.487 62.300 -0.019 0.000 0.850 226 V CB 1.214 32.944 31.823 -0.156 0.000 0.987 226 V HN 1.038 nan 8.190 nan 0.000 0.436 227 A N 6.622 129.506 122.820 0.107 0.000 2.301 227 A HA 0.828 5.147 4.320 -0.002 0.000 0.312 227 A C -0.001 177.658 177.584 0.127 0.000 1.182 227 A CA -0.688 51.413 52.037 0.105 0.000 0.826 227 A CB 0.682 19.718 19.000 0.059 0.000 1.134 227 A HN 0.699 nan 8.150 nan 0.000 0.501 228 M N 1.905 121.595 119.600 0.150 0.000 2.245 228 M HA 0.126 4.605 4.480 -0.002 0.000 0.330 228 M C 1.645 177.998 176.300 0.088 0.000 1.098 228 M CA 0.175 55.560 55.300 0.143 0.000 1.172 228 M CB -0.039 32.658 32.600 0.162 0.000 1.467 228 M HN 0.875 nan 8.290 nan 0.000 0.454 229 G N 1.511 110.353 108.800 0.069 0.000 2.432 229 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 229 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 229 G C 0.956 175.878 174.900 0.037 0.000 1.135 229 G CA 0.543 45.662 45.100 0.032 0.000 0.767 229 G HN 0.769 nan 8.290 nan 0.000 0.550 230 Q N 0.153 119.991 119.800 0.063 0.000 2.246 230 Q HA 0.527 4.866 4.340 -0.002 0.000 0.202 230 Q C 0.968 177.005 176.000 0.063 0.000 0.883 230 Q CA -0.350 55.488 55.803 0.059 0.000 0.952 230 Q CB 0.828 29.610 28.738 0.072 0.000 1.078 230 Q HN 0.400 nan 8.270 nan 0.000 0.493 231 A N 1.344 124.205 122.820 0.069 0.000 2.448 231 A HA 0.131 4.449 4.320 -0.002 0.000 0.239 231 A C 0.318 177.921 177.584 0.032 0.000 1.080 231 A CA -0.247 51.829 52.037 0.065 0.000 0.779 231 A CB 0.437 19.482 19.000 0.074 0.000 1.026 231 A HN 0.006 nan 8.150 nan 0.000 0.499 232 K N 0.632 121.045 120.400 0.021 0.000 2.286 232 K HA 0.000 4.319 4.320 -0.002 0.000 0.256 232 K C 1.147 177.749 176.600 0.004 0.000 0.999 232 K CA 0.124 56.412 56.287 0.002 0.000 0.908 232 K CB 0.357 32.850 32.500 -0.011 0.000 0.981 232 K HN 0.897 nan 8.250 nan 0.000 0.500 233 E N 1.159 121.356 120.200 -0.005 0.000 2.110 233 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 233 E C 1.027 177.625 176.600 -0.002 0.000 0.988 233 E CA 1.550 57.947 56.400 -0.005 0.000 0.804 233 E CB 0.194 29.888 29.700 -0.010 0.000 0.745 233 E HN 0.569 nan 8.360 nan 0.000 0.458 234 D N -0.140 120.259 120.400 -0.002 0.000 2.178 234 D HA -0.135 4.504 4.640 -0.002 0.000 0.202 234 D C 1.972 178.278 176.300 0.009 0.000 0.974 234 D CA 0.799 54.799 54.000 0.000 0.000 0.841 234 D CB -0.419 40.379 40.800 -0.003 0.000 0.953 234 D HN 0.179 nan 8.370 nan 0.000 0.478 235 V N 0.951 120.875 119.914 0.016 0.000 2.307 235 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 235 V C 2.611 178.720 176.094 0.026 0.000 1.045 235 V CA 1.743 64.061 62.300 0.030 0.000 1.024 235 V CB -0.555 31.296 31.823 0.047 0.000 0.651 235 V HN 0.153 nan 8.190 nan 0.000 0.449 236 K N 0.496 120.907 120.400 0.018 0.000 2.103 236 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 236 K C 2.250 178.853 176.600 0.005 0.000 1.048 236 K CA 1.519 57.811 56.287 0.009 0.000 0.930 236 K CB -0.411 32.086 32.500 -0.004 0.000 0.716 236 K HN 0.476 nan 8.250 nan 0.000 0.444 237 A N 1.267 124.089 122.820 0.004 0.000 2.015 237 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 237 A C 2.261 179.850 177.584 0.008 0.000 1.163 237 A CA 1.563 53.602 52.037 0.003 0.000 0.646 237 A CB -0.427 18.573 19.000 0.000 0.000 0.806 237 A HN 0.322 nan 8.150 nan 0.000 0.448 238 A N -0.489 122.337 122.820 0.011 0.000 2.066 238 A HA 0.513 4.832 4.320 -0.002 0.000 0.218 238 A C 1.448 179.039 177.584 0.012 0.000 1.157 238 A CA 0.940 52.984 52.037 0.011 0.000 0.670 238 A CB -0.655 18.353 19.000 0.013 0.000 0.804 238 A HN 0.891 nan 8.150 nan 0.000 0.453 239 A N -0.265 122.565 122.820 0.017 0.000 2.287 239 A HA 0.450 4.769 4.320 -0.002 0.000 0.273 239 A C 0.418 178.026 177.584 0.041 0.000 1.091 239 A CA -0.066 51.985 52.037 0.024 0.000 0.817 239 A CB 0.370 19.392 19.000 0.036 0.000 1.069 239 A HN 0.279 nan 8.150 nan 0.000 0.492 240 D N -1.346 119.092 120.400 0.064 0.000 2.305 240 D HA 0.062 4.701 4.640 -0.002 0.000 0.206 240 D C -0.680 175.753 176.300 0.221 0.000 0.974 240 D CA 1.606 55.675 54.000 0.115 0.000 0.871 240 D CB 0.222 41.082 40.800 0.099 0.000 0.947 240 D HN 0.497 nan 8.370 nan 0.000 0.516 241 Y N 0.522 120.867 120.300 0.075 0.000 2.433 241 Y HA 0.329 4.878 4.550 -0.002 0.000 0.337 241 Y C -1.492 174.436 175.900 0.048 0.000 1.026 241 Y CA -0.881 57.270 58.100 0.086 0.000 1.037 241 Y CB 1.668 40.273 38.460 0.242 0.000 1.245 241 Y HN -0.403 nan 8.280 nan 0.000 0.443 242 V N 5.921 125.564 119.914 -0.452 0.000 2.347 242 V HA 0.363 4.481 4.120 -0.002 0.000 0.280 242 V C 0.272 176.060 176.094 -0.511 0.000 1.021 242 V CA -0.445 61.671 62.300 -0.307 0.000 0.847 242 V CB 1.176 32.881 31.823 -0.197 0.000 0.990 242 V HN 0.932 nan 8.190 nan 0.000 0.444 243 T N 3.664 118.124 114.554 -0.157 0.000 2.814 243 T HA 0.688 5.037 4.350 -0.002 0.000 0.284 243 T C 0.636 175.329 174.700 -0.013 0.000 0.998 243 T CA 0.344 62.428 62.100 -0.028 0.000 0.935 243 T CB 1.236 70.272 68.868 0.280 0.000 1.167 243 T HN 0.958 nan 8.240 nan 0.000 0.545 244 A N 1.727 124.570 122.820 0.038 0.000 2.366 244 A HA 0.507 4.826 4.320 -0.002 0.000 0.250 244 A C -2.288 175.328 177.584 0.054 0.000 1.099 244 A CA -1.028 51.028 52.037 0.032 0.000 0.794 244 A CB -0.892 18.134 19.000 0.044 0.000 1.056 244 A HN 0.647 nan 8.150 nan 0.000 0.499 245 P HA 0.007 nan 4.420 nan 0.000 0.267 245 P C 1.093 178.433 177.300 0.068 0.000 1.201 245 P CA -0.104 63.032 63.100 0.060 0.000 0.775 245 P CB 0.361 32.090 31.700 0.049 0.000 0.854 246 I N 1.257 121.874 120.570 0.078 0.000 2.194 246 I HA -0.271 3.898 4.170 -0.002 0.000 0.246 246 I C 0.851 176.992 176.117 0.039 0.000 1.093 246 I CA 1.918 63.257 61.300 0.064 0.000 1.355 246 I CB 0.014 38.052 38.000 0.064 0.000 1.046 246 I HN 0.244 nan 8.210 nan 0.000 0.413 247 D N 0.982 121.404 120.400 0.037 0.000 2.319 247 D HA 0.014 4.653 4.640 -0.002 0.000 0.230 247 D C 0.311 176.625 176.300 0.024 0.000 1.094 247 D CA 0.478 54.492 54.000 0.023 0.000 0.856 247 D CB 0.113 40.927 40.800 0.023 0.000 0.915 247 D HN 0.562 nan 8.370 nan 0.000 0.517 248 E N 0.960 121.178 120.200 0.031 0.000 2.939 248 E HA 0.065 4.413 4.350 -0.002 0.000 0.215 248 E C -0.613 176.008 176.600 0.036 0.000 1.025 248 E CA -0.236 56.181 56.400 0.029 0.000 1.259 248 E CB 0.507 30.225 29.700 0.029 0.000 1.228 248 E HN 0.015 nan 8.360 nan 0.000 0.443 249 D N -0.289 120.130 120.400 0.032 0.000 2.907 249 D HA -0.165 4.474 4.640 -0.002 0.000 0.226 249 D C 1.180 177.519 176.300 0.066 0.000 1.141 249 D CA 0.804 54.826 54.000 0.036 0.000 0.779 249 D CB -1.347 39.473 40.800 0.033 0.000 1.095 249 D HN 0.599 nan 8.370 nan 0.000 0.430 250 G N 0.553 109.401 108.800 0.079 0.000 2.446 250 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 250 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 250 G C 1.651 176.660 174.900 0.181 0.000 1.168 250 G CA 0.763 45.940 45.100 0.129 0.000 0.771 250 G HN 0.374 nan 8.290 nan 0.000 0.551 251 I N 1.144 121.795 120.570 0.135 0.000 2.142 251 I HA -0.133 4.036 4.170 -0.002 0.000 0.240 251 I C 2.971 179.174 176.117 0.143 0.000 1.078 251 I CA 1.657 63.041 61.300 0.140 0.000 1.343 251 I CB -1.211 36.772 38.000 -0.028 0.000 1.046 251 I HN 0.287 nan 8.210 nan 0.000 0.405 252 S N 0.715 116.460 115.700 0.075 0.000 2.370 252 S HA -0.218 4.251 4.470 -0.002 0.000 0.226 252 S C 2.038 176.709 174.600 0.119 0.000 1.033 252 S CA 1.507 59.751 58.200 0.072 0.000 1.011 252 S CB -0.080 63.139 63.200 0.032 0.000 0.852 252 S HN 0.367 nan 8.310 nan 0.000 0.457 253 K N 0.754 121.233 120.400 0.132 0.000 2.057 253 K HA -0.019 4.300 4.320 -0.002 0.000 0.207 253 K C 2.434 179.162 176.600 0.213 0.000 1.049 253 K CA 1.241 57.617 56.287 0.149 0.000 0.931 253 K CB -0.414 32.168 32.500 0.136 0.000 0.714 253 K HN 0.453 nan 8.250 nan 0.000 0.440 254 A N 1.237 124.241 122.820 0.307 0.000 1.877 254 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 254 A C 2.146 179.959 177.584 0.382 0.000 1.186 254 A CA 1.561 53.833 52.037 0.392 0.000 0.620 254 A CB -0.477 18.889 19.000 0.610 0.000 0.822 254 A HN 0.180 nan 8.150 nan 0.000 0.443 255 M N -0.674 119.149 119.600 0.372 0.000 2.117 255 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 255 M C 2.123 178.538 176.300 0.192 0.000 1.065 255 M CA 1.831 57.318 55.300 0.312 0.000 1.114 255 M CB -0.359 32.383 32.600 0.235 0.000 1.361 255 M HN 0.323 nan 8.290 nan 0.000 0.408 256 K N -0.860 119.621 120.400 0.135 0.000 2.057 256 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 256 K C 1.939 178.548 176.600 0.015 0.000 1.049 256 K CA 1.665 57.994 56.287 0.070 0.000 0.931 256 K CB -0.452 32.085 32.500 0.062 0.000 0.714 256 K HN 0.341 nan 8.250 nan 0.000 0.440 257 H N 0.049 119.053 119.070 -0.109 0.000 2.352 257 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 257 H C 1.337 176.412 175.328 -0.421 0.000 1.097 257 H CA 1.819 57.674 56.048 -0.321 0.000 1.311 257 H CB -0.175 29.242 29.762 -0.576 0.000 1.377 257 H HN 0.147 nan 8.280 nan 0.000 0.504 258 F N -0.643 119.144 119.950 -0.272 0.000 2.780 258 F HA 0.188 4.714 4.527 -0.002 0.000 0.299 258 F C 2.026 177.721 175.800 -0.175 0.000 1.146 258 F CA 0.505 58.333 58.000 -0.286 0.000 1.428 258 F CB 0.392 39.298 39.000 -0.157 0.000 1.115 258 F HN 0.437 nan 8.300 nan 0.000 0.583 259 G N 0.444 109.248 108.800 0.007 0.000 2.143 259 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.248 259 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.248 259 G C 1.021 175.945 174.900 0.040 0.000 0.991 259 G CA 0.403 45.507 45.100 0.007 0.000 0.689 259 G HN 0.241 nan 8.290 nan 0.000 0.522 260 I N 0.409 121.030 120.570 0.086 0.000 2.264 260 I HA 0.031 4.200 4.170 -0.002 0.000 0.248 260 I C 1.936 178.080 176.117 0.045 0.000 1.111 260 I CA 2.144 63.487 61.300 0.072 0.000 1.382 260 I CB -1.001 37.073 38.000 0.124 0.000 1.060 260 I HN 0.693 nan 8.210 nan 0.000 0.418 261 I N 0.000 120.600 120.570 0.050 0.000 2.984 261 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 261 I CA 0.000 61.318 61.300 0.030 0.000 1.566 261 I CB 0.000 38.020 38.000 0.033 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494