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 1vhc_1_E DATA FIRST_RESID 2 DATA SEQUENCE SYTTQQIIEK LRELKIVPVI ALDNADDILP LADTLAKNGL SVAEITFRSE DATA SEQUENCE AAADAIRLLR ANRPDFLIAA GTVLTAEQVV LAKSSGADFV VTPGLNPKIV DATA SEQUENCE KLCQDLNFPI TPGVNNPXAI EIALEXGISA VKFFPAEASG GVKXIKALLG DATA SEQUENCE PYAQLQIXPT GGIGLHNIRD YLAIPNIVAC GGSWFVEKKL IQSNNWDEIG DATA SEQUENCE RLVREVIDII KE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.506 174.600 -0.156 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 Y N 2.341 122.672 120.300 0.052 0.000 2.299 3 Y HA 0.411 4.961 4.550 0.000 0.000 0.326 3 Y C 1.597 177.514 175.900 0.028 0.000 1.164 3 Y CA -0.282 57.836 58.100 0.031 0.000 1.234 3 Y CB 0.748 39.221 38.460 0.023 0.000 1.219 3 Y HN 0.652 nan 8.280 nan 0.000 0.497 4 T N -2.337 112.326 114.554 0.180 0.000 2.816 4 T HA 0.109 4.459 4.350 0.000 0.000 0.282 4 T C 1.194 175.925 174.700 0.052 0.000 0.993 4 T CA -0.394 61.763 62.100 0.095 0.000 0.994 4 T CB 0.904 69.809 68.868 0.061 0.000 1.025 4 T HN 0.689 nan 8.240 nan 0.000 0.529 5 T N 0.636 115.198 114.554 0.013 0.000 2.665 5 T HA -0.177 4.173 4.350 0.000 0.000 0.268 5 T C 1.981 176.631 174.700 -0.083 0.000 1.035 5 T CA 1.809 63.879 62.100 -0.050 0.000 1.151 5 T CB -0.446 68.398 68.868 -0.040 0.000 0.862 5 T HN 0.673 nan 8.240 nan 0.000 0.438 6 Q N 0.977 120.750 119.800 -0.045 0.000 2.167 6 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 6 Q C 2.278 178.236 176.000 -0.069 0.000 0.970 6 Q CA 1.472 57.242 55.803 -0.055 0.000 0.855 6 Q CB -0.314 28.408 28.738 -0.028 0.000 0.911 6 Q HN 0.595 nan 8.270 nan 0.000 0.438 7 Q N -0.541 119.234 119.800 -0.041 0.000 2.124 7 Q HA -0.126 4.215 4.340 0.000 0.000 0.202 7 Q C 1.991 177.886 176.000 -0.176 0.000 0.977 7 Q CA 1.539 57.310 55.803 -0.054 0.000 0.850 7 Q CB -0.115 28.668 28.738 0.075 0.000 0.901 7 Q HN 0.448 nan 8.270 nan 0.000 0.429 8 I N 0.268 120.714 120.570 -0.207 0.000 2.252 8 I HA -0.251 3.920 4.170 0.000 0.000 0.245 8 I C 1.883 177.809 176.117 -0.318 0.000 1.102 8 I CA 0.571 61.665 61.300 -0.343 0.000 1.385 8 I CB -0.230 37.490 38.000 -0.465 0.000 1.064 8 I HN 0.237 nan 8.210 nan 0.000 0.414 9 I N 0.681 121.103 120.570 -0.247 0.000 2.163 9 I HA -0.248 3.922 4.170 0.000 0.000 0.243 9 I C 2.554 178.587 176.117 -0.139 0.000 1.085 9 I CA 1.580 62.769 61.300 -0.184 0.000 1.347 9 I CB -1.365 36.557 38.000 -0.129 0.000 1.044 9 I HN 0.270 nan 8.210 nan 0.000 0.408 10 E N 1.109 121.234 120.200 -0.124 0.000 2.153 10 E HA -0.179 4.171 4.350 0.000 0.000 0.194 10 E C 2.135 178.664 176.600 -0.119 0.000 0.988 10 E CA 0.929 57.269 56.400 -0.100 0.000 0.811 10 E CB -0.206 29.446 29.700 -0.080 0.000 0.746 10 E HN 0.549 nan 8.360 nan 0.000 0.466 11 K N 0.384 120.682 120.400 -0.170 0.000 2.097 11 K HA 0.006 4.326 4.320 0.000 0.000 0.205 11 K C 2.358 178.877 176.600 -0.135 0.000 1.050 11 K CA 0.674 56.855 56.287 -0.176 0.000 0.938 11 K CB -0.137 32.210 32.500 -0.256 0.000 0.718 11 K HN 0.081 nan 8.250 nan 0.000 0.442 12 L N 0.725 121.867 121.223 -0.136 0.000 2.083 12 L HA -0.122 4.218 4.340 0.000 0.000 0.209 12 L C 2.683 179.515 176.870 -0.062 0.000 1.083 12 L CA 1.030 55.817 54.840 -0.088 0.000 0.752 12 L CB -0.388 41.620 42.059 -0.086 0.000 0.899 12 L HN 0.180 nan 8.230 nan 0.000 0.433 13 R N -0.079 120.382 120.500 -0.066 0.000 2.152 13 R HA -0.183 4.157 4.340 0.000 0.000 0.232 13 R C 2.361 178.635 176.300 -0.042 0.000 1.117 13 R CA 1.644 57.717 56.100 -0.045 0.000 0.981 13 R CB 0.024 30.297 30.300 -0.045 0.000 0.870 13 R HN 0.249 nan 8.270 nan 0.000 0.451 14 E N 0.132 120.299 120.200 -0.055 0.000 2.122 14 E HA -0.015 4.335 4.350 0.000 0.000 0.190 14 E C 2.008 178.576 176.600 -0.053 0.000 0.977 14 E CA 0.595 56.964 56.400 -0.052 0.000 0.820 14 E CB -0.214 29.450 29.700 -0.060 0.000 0.770 14 E HN 0.481 nan 8.360 nan 0.000 0.462 15 L N 0.020 121.206 121.223 -0.062 0.000 2.072 15 L HA 0.086 4.427 4.340 0.000 0.000 0.205 15 L C 2.293 179.135 176.870 -0.048 0.000 1.079 15 L CA 1.871 56.673 54.840 -0.063 0.000 0.752 15 L CB -0.232 41.784 42.059 -0.072 0.000 0.906 15 L HN 0.219 nan 8.230 nan 0.000 0.436 16 K N -1.606 118.776 120.400 -0.031 0.000 3.495 16 K HA -0.260 4.060 4.320 0.000 0.000 0.288 16 K C 0.159 176.759 176.600 0.000 0.000 0.908 16 K CA 1.650 57.931 56.287 -0.012 0.000 1.231 16 K CB -1.149 31.345 32.500 -0.010 0.000 1.399 16 K HN 0.202 nan 8.250 nan 0.000 0.465 17 I N 0.803 121.362 120.570 -0.018 0.000 2.478 17 I HA 0.282 4.453 4.170 0.000 0.000 0.287 17 I C -1.187 174.946 176.117 0.026 0.000 1.042 17 I CA -0.787 60.509 61.300 -0.008 0.000 1.067 17 I CB 2.132 40.066 38.000 -0.111 0.000 1.233 17 I HN -0.102 nan 8.210 nan 0.000 0.431 18 V N 9.629 129.597 119.914 0.089 0.000 2.384 18 V HA 0.527 4.647 4.120 0.000 0.000 0.287 18 V C -2.295 173.890 176.094 0.150 0.000 1.020 18 V CA -1.652 60.709 62.300 0.102 0.000 0.850 18 V CB 1.480 33.352 31.823 0.082 0.000 0.987 18 V HN 0.625 nan 8.190 nan 0.000 0.436 19 P HA 0.197 nan 4.420 nan 0.000 0.276 19 P C -0.530 176.718 177.300 -0.085 0.000 1.253 19 P CA -0.106 62.993 63.100 -0.000 0.000 0.766 19 P CB 0.781 32.535 31.700 0.090 0.000 0.845 20 V N 6.365 126.179 119.914 -0.167 0.000 2.353 20 V HA 0.237 4.357 4.120 0.000 0.000 0.264 20 V C 0.575 176.591 176.094 -0.131 0.000 1.049 20 V CA -0.134 62.099 62.300 -0.113 0.000 0.896 20 V CB -0.033 31.737 31.823 -0.088 0.000 1.025 20 V HN 0.419 nan 8.190 nan 0.000 0.475 21 I N 4.279 124.798 120.570 -0.086 0.000 2.377 21 I HA 0.711 4.881 4.170 0.000 0.000 0.293 21 I C 0.361 176.442 176.117 -0.059 0.000 0.987 21 I CA -0.304 60.951 61.300 -0.075 0.000 1.185 21 I CB 1.743 39.716 38.000 -0.045 0.000 1.341 21 I HN 0.622 nan 8.210 nan 0.000 0.455 22 A N 7.608 130.395 122.820 -0.055 0.000 2.330 22 A HA 0.870 5.190 4.320 0.000 0.000 0.313 22 A C -1.030 176.532 177.584 -0.037 0.000 1.124 22 A CA -0.442 51.567 52.037 -0.047 0.000 0.774 22 A CB 0.836 19.813 19.000 -0.039 0.000 1.198 22 A HN 0.511 nan 8.150 nan 0.000 0.465 23 L N -0.292 120.906 121.223 -0.042 0.000 2.376 23 L HA 0.717 5.058 4.340 0.000 0.000 0.258 23 L C -0.170 176.679 176.870 -0.035 0.000 1.013 23 L CA -0.684 54.139 54.840 -0.027 0.000 0.822 23 L CB 0.500 42.549 42.059 -0.017 0.000 1.388 23 L HN 0.422 nan 8.230 nan 0.000 0.413 24 D N -0.070 120.317 120.400 -0.022 0.000 2.277 24 D HA 0.036 4.676 4.640 0.000 0.000 0.209 24 D C -0.097 176.189 176.300 -0.024 0.000 0.970 24 D CA 1.153 55.138 54.000 -0.025 0.000 0.874 24 D CB 0.459 41.248 40.800 -0.018 0.000 0.982 24 D HN 0.694 nan 8.370 nan 0.000 0.504 25 N N -0.159 118.533 118.700 -0.014 0.000 2.399 25 N HA 0.316 5.056 4.740 0.000 0.000 0.280 25 N C 0.383 175.883 175.510 -0.016 0.000 1.008 25 N CA -0.361 52.682 53.050 -0.012 0.000 0.894 25 N CB 1.792 40.281 38.487 0.003 0.000 1.273 25 N HN -0.182 nan 8.380 nan 0.000 0.486 26 A N 3.005 125.805 122.820 -0.033 0.000 1.978 26 A HA -0.171 4.149 4.320 0.000 0.000 0.220 26 A C 1.419 178.982 177.584 -0.036 0.000 1.170 26 A CA 1.593 53.603 52.037 -0.045 0.000 0.636 26 A CB -0.449 18.518 19.000 -0.056 0.000 0.810 26 A HN 0.831 nan 8.150 nan 0.000 0.448 27 D N 0.350 120.738 120.400 -0.019 0.000 2.149 27 D HA -0.139 4.501 4.640 0.000 0.000 0.198 27 D C 0.883 177.182 176.300 -0.002 0.000 0.990 27 D CA 1.316 55.308 54.000 -0.013 0.000 0.839 27 D CB -0.415 40.388 40.800 0.005 0.000 0.948 27 D HN 0.404 nan 8.370 nan 0.000 0.460 28 D N 0.541 120.962 120.400 0.035 0.000 2.351 28 D HA -0.116 4.524 4.640 0.000 0.000 0.216 28 D C 1.976 178.273 176.300 -0.004 0.000 0.968 28 D CA 0.089 54.146 54.000 0.096 0.000 0.899 28 D CB -0.045 40.854 40.800 0.165 0.000 0.907 28 D HN 0.224 nan 8.370 nan 0.000 0.514 29 I N 0.559 121.092 120.570 -0.062 0.000 2.546 29 I HA -0.165 4.005 4.170 0.000 0.000 0.255 29 I C 2.040 178.032 176.117 -0.209 0.000 1.163 29 I CA 0.725 61.950 61.300 -0.124 0.000 1.457 29 I CB 0.005 37.934 38.000 -0.119 0.000 1.092 29 I HN -0.059 nan 8.210 nan 0.000 0.434 30 L N 1.375 122.484 121.223 -0.190 0.000 1.988 30 L HA -0.076 4.264 4.340 0.000 0.000 0.207 30 L C -0.133 176.552 176.870 -0.309 0.000 1.071 30 L CA 1.313 56.019 54.840 -0.225 0.000 0.744 30 L CB -2.426 39.541 42.059 -0.154 0.000 0.893 30 L HN 0.189 nan 8.230 nan 0.000 0.433 31 P HA -0.206 nan 4.420 nan 0.000 0.215 31 P C 1.868 178.644 177.300 -0.872 0.000 1.153 31 P CA 1.294 63.977 63.100 -0.696 0.000 0.853 31 P CB -0.051 31.098 31.700 -0.918 0.000 0.788 32 L N 0.567 121.324 121.223 -0.776 0.000 1.990 32 L HA -0.172 4.168 4.340 0.000 0.000 0.213 32 L C 2.567 179.272 176.870 -0.275 0.000 1.072 32 L CA 2.412 56.967 54.840 -0.474 0.000 0.755 32 L CB -1.756 40.188 42.059 -0.192 0.000 0.889 32 L HN -0.053 nan 8.230 nan 0.000 0.432 33 A N -0.903 121.748 122.820 -0.282 0.000 1.908 33 A HA -0.320 4.001 4.320 0.000 0.000 0.218 33 A C 2.102 179.600 177.584 -0.142 0.000 1.181 33 A CA 2.023 53.899 52.037 -0.268 0.000 0.627 33 A CB -1.164 17.437 19.000 -0.666 0.000 0.818 33 A HN 0.633 nan 8.150 nan 0.000 0.445 34 D N -0.961 119.305 120.400 -0.223 0.000 2.133 34 D HA -0.137 4.503 4.640 0.000 0.000 0.195 34 D C 1.934 178.165 176.300 -0.115 0.000 0.997 34 D CA 2.145 56.047 54.000 -0.164 0.000 0.840 34 D CB -0.224 40.438 40.800 -0.229 0.000 0.947 34 D HN 0.384 nan 8.370 nan 0.000 0.452 35 T N -0.007 114.445 114.554 -0.170 0.000 2.737 35 T HA -0.083 4.267 4.350 0.000 0.000 0.265 35 T C 2.092 176.797 174.700 0.008 0.000 1.038 35 T CA 0.992 63.049 62.100 -0.073 0.000 1.144 35 T CB -0.337 68.488 68.868 -0.071 0.000 0.866 35 T HN 0.154 nan 8.240 nan 0.000 0.434 36 L N 0.822 122.071 121.223 0.042 0.000 2.046 36 L HA -0.092 4.248 4.340 0.000 0.000 0.208 36 L C 3.052 179.979 176.870 0.095 0.000 1.077 36 L CA 1.260 56.161 54.840 0.101 0.000 0.747 36 L CB -0.687 41.490 42.059 0.196 0.000 0.896 36 L HN 0.244 nan 8.230 nan 0.000 0.432 37 A N -0.054 122.850 122.820 0.140 0.000 1.898 37 A HA -0.206 4.114 4.320 0.000 0.000 0.216 37 A C 2.339 179.952 177.584 0.048 0.000 1.181 37 A CA 1.565 53.674 52.037 0.121 0.000 0.620 37 A CB -0.345 18.760 19.000 0.174 0.000 0.819 37 A HN 0.289 nan 8.150 nan 0.000 0.442 38 K N -0.062 120.356 120.400 0.030 0.000 2.063 38 K HA -0.116 4.204 4.320 0.000 0.000 0.208 38 K C 0.871 177.479 176.600 0.012 0.000 1.048 38 K CA 1.486 57.782 56.287 0.015 0.000 0.928 38 K CB -0.188 32.317 32.500 0.008 0.000 0.713 38 K HN 0.449 nan 8.250 nan 0.000 0.442 39 N N -0.324 118.384 118.700 0.013 0.000 2.314 39 N HA 0.011 4.751 4.740 0.000 0.000 0.200 39 N C 0.517 176.019 175.510 -0.014 0.000 1.135 39 N CA 0.841 53.893 53.050 0.002 0.000 0.835 39 N CB 1.267 39.758 38.487 0.006 0.000 0.989 39 N HN 0.389 nan 8.380 nan 0.000 0.478 40 G N 0.857 109.650 108.800 -0.013 0.000 2.141 40 G HA2 -0.238 3.723 3.960 0.000 0.000 0.242 40 G HA3 -0.238 3.723 3.960 0.000 0.000 0.242 40 G C -0.056 174.811 174.900 -0.054 0.000 0.982 40 G CA -0.332 44.749 45.100 -0.030 0.000 0.662 40 G HN 0.324 nan 8.290 nan 0.000 0.527 41 L N 1.908 123.100 121.223 -0.051 0.000 2.445 41 L HA 0.402 4.742 4.340 0.000 0.000 0.252 41 L C 0.608 177.386 176.870 -0.153 0.000 1.105 41 L CA -0.362 54.426 54.840 -0.088 0.000 0.943 41 L CB 1.422 43.446 42.059 -0.059 0.000 1.277 41 L HN 0.102 nan 8.230 nan 0.000 0.465 42 S N 1.674 117.198 115.700 -0.292 0.000 3.697 42 S HA 0.227 4.697 4.470 0.000 0.000 0.207 42 S C -0.166 173.695 174.600 -1.230 0.000 1.459 42 S CA -0.045 57.693 58.200 -0.769 0.000 1.122 42 S CB 0.035 62.966 63.200 -0.450 0.000 1.311 42 S HN 0.357 nan 8.310 nan 0.000 0.487 43 V N 0.673 120.083 119.914 -0.841 0.000 3.012 43 V HA 0.932 5.052 4.120 0.000 0.000 0.307 43 V C -1.675 174.368 176.094 -0.085 0.000 1.166 43 V CA -0.556 61.480 62.300 -0.440 0.000 0.974 43 V CB 2.087 33.799 31.823 -0.185 0.000 1.040 43 V HN 0.357 nan 8.190 nan 0.000 0.428 44 A N 4.197 127.067 122.820 0.083 0.000 2.491 44 A HA 0.682 5.002 4.320 0.000 0.000 0.293 44 A C -1.038 176.575 177.584 0.049 0.000 1.047 44 A CA -0.358 51.765 52.037 0.143 0.000 0.735 44 A CB 1.548 20.732 19.000 0.305 0.000 1.281 44 A HN 1.026 nan 8.150 nan 0.000 0.398 45 E N 3.016 123.214 120.200 -0.003 0.000 2.081 45 E HA 0.538 4.888 4.350 0.000 0.000 0.281 45 E C -1.189 175.387 176.600 -0.041 0.000 0.986 45 E CA -0.375 55.986 56.400 -0.066 0.000 0.796 45 E CB 0.512 30.162 29.700 -0.083 0.000 1.085 45 E HN 0.556 nan 8.360 nan 0.000 0.398 46 I N 4.268 124.821 120.570 -0.028 0.000 2.307 46 I HA 0.089 4.259 4.170 0.000 0.000 0.289 46 I C 0.552 176.675 176.117 0.010 0.000 1.021 46 I CA -0.408 60.880 61.300 -0.020 0.000 1.224 46 I CB 1.663 39.647 38.000 -0.027 0.000 1.376 46 I HN 0.442 nan 8.210 nan 0.000 0.470 47 T N 5.495 120.043 114.554 -0.011 0.000 2.851 47 T HA 0.151 4.501 4.350 0.000 0.000 0.298 47 T C 0.810 175.538 174.700 0.048 0.000 0.977 47 T CA 0.065 62.183 62.100 0.029 0.000 1.126 47 T CB 0.210 69.070 68.868 -0.014 0.000 0.916 47 T HN 0.337 nan 8.240 nan 0.000 0.529 48 F N 3.637 123.549 119.950 -0.063 0.000 2.722 48 F HA 0.164 4.691 4.527 0.000 0.000 0.298 48 F C 2.206 177.981 175.800 -0.040 0.000 1.175 48 F CA 0.278 58.251 58.000 -0.046 0.000 1.462 48 F CB -0.265 38.711 39.000 -0.041 0.000 1.111 48 F HN 0.604 nan 8.300 nan 0.000 0.592 49 R N -0.810 119.729 120.500 0.065 0.000 2.148 49 R HA -0.030 4.310 4.340 0.000 0.000 0.227 49 R C 0.816 177.104 176.300 -0.019 0.000 1.103 49 R CA 0.706 56.818 56.100 0.020 0.000 0.983 49 R CB -0.303 29.998 30.300 0.003 0.000 0.874 49 R HN 0.019 nan 8.270 nan 0.000 0.451 50 S N 0.631 116.295 115.700 -0.061 0.000 2.489 50 S HA 0.023 4.494 4.470 0.000 0.000 0.277 50 S C 0.812 175.331 174.600 -0.136 0.000 1.230 50 S CA -0.468 57.680 58.200 -0.087 0.000 1.053 50 S CB 1.735 64.876 63.200 -0.097 0.000 0.955 50 S HN 0.199 nan 8.310 nan 0.000 0.488 51 E N 3.778 123.919 120.200 -0.099 0.000 2.209 51 E HA -0.142 4.208 4.350 0.000 0.000 0.196 51 E C 1.505 178.015 176.600 -0.149 0.000 0.993 51 E CA 1.429 57.766 56.400 -0.104 0.000 0.819 51 E CB -0.104 29.561 29.700 -0.060 0.000 0.745 51 E HN 0.730 nan 8.360 nan 0.000 0.477 52 A N -0.141 122.593 122.820 -0.143 0.000 2.278 52 A HA 0.427 4.747 4.320 0.000 0.000 0.212 52 A C 2.045 179.501 177.584 -0.214 0.000 1.213 52 A CA 0.774 52.724 52.037 -0.145 0.000 0.840 52 A CB -0.463 18.479 19.000 -0.096 0.000 0.866 52 A HN 0.366 nan 8.150 nan 0.000 0.489 53 A N 0.405 123.018 122.820 -0.345 0.000 1.883 53 A HA 0.049 4.369 4.320 0.000 0.000 0.217 53 A C 2.461 179.782 177.584 -0.438 0.000 1.186 53 A CA 2.070 53.826 52.037 -0.469 0.000 0.624 53 A CB -0.931 17.564 19.000 -0.843 0.000 0.822 53 A HN 1.055 nan 8.150 nan 0.000 0.444 54 A N -0.390 122.139 122.820 -0.485 0.000 1.898 54 A HA -0.161 4.159 4.320 0.000 0.000 0.216 54 A C 1.786 179.311 177.584 -0.098 0.000 1.181 54 A CA 1.865 53.779 52.037 -0.205 0.000 0.620 54 A CB -0.542 18.399 19.000 -0.098 0.000 0.819 54 A HN 0.460 nan 8.150 nan 0.000 0.442 55 D N -0.091 120.245 120.400 -0.106 0.000 2.178 55 D HA 0.025 4.665 4.640 0.000 0.000 0.202 55 D C 2.185 178.443 176.300 -0.071 0.000 0.974 55 D CA 1.301 55.259 54.000 -0.070 0.000 0.841 55 D CB -0.289 40.472 40.800 -0.065 0.000 0.953 55 D HN 0.420 nan 8.370 nan 0.000 0.478 56 A N 0.664 123.429 122.820 -0.092 0.000 1.873 56 A HA -0.088 4.232 4.320 0.000 0.000 0.215 56 A C 2.332 179.874 177.584 -0.070 0.000 1.186 56 A CA 0.694 52.681 52.037 -0.084 0.000 0.616 56 A CB -0.633 18.311 19.000 -0.095 0.000 0.823 56 A HN 0.163 nan 8.150 nan 0.000 0.442 57 I N -0.944 119.594 120.570 -0.054 0.000 2.286 57 I HA -0.251 3.919 4.170 0.000 0.000 0.248 57 I C 2.712 178.826 176.117 -0.005 0.000 1.115 57 I CA 1.667 62.962 61.300 -0.009 0.000 1.392 57 I CB -0.272 37.755 38.000 0.045 0.000 1.065 57 I HN 0.357 nan 8.210 nan 0.000 0.418 58 R N 0.740 121.232 120.500 -0.012 0.000 2.075 58 R HA -0.184 4.156 4.340 0.000 0.000 0.232 58 R C 2.336 178.620 176.300 -0.027 0.000 1.126 58 R CA 1.346 57.440 56.100 -0.011 0.000 0.963 58 R CB -0.176 30.117 30.300 -0.011 0.000 0.858 58 R HN 0.195 nan 8.270 nan 0.000 0.435 59 L N 0.848 122.045 121.223 -0.044 0.000 2.056 59 L HA -0.120 4.220 4.340 0.000 0.000 0.207 59 L C 2.068 178.890 176.870 -0.079 0.000 1.078 59 L CA 1.424 56.230 54.840 -0.057 0.000 0.749 59 L CB -0.631 41.391 42.059 -0.062 0.000 0.901 59 L HN 0.267 nan 8.230 nan 0.000 0.433 60 L N -0.375 120.789 121.223 -0.098 0.000 2.017 60 L HA -0.172 4.168 4.340 0.000 0.000 0.208 60 L C 2.704 179.513 176.870 -0.101 0.000 1.073 60 L CA 1.929 56.677 54.840 -0.154 0.000 0.745 60 L CB -0.823 41.125 42.059 -0.185 0.000 0.894 60 L HN 0.317 nan 8.230 nan 0.000 0.432 61 R N 0.332 120.811 120.500 -0.034 0.000 2.081 61 R HA -0.066 4.274 4.340 0.000 0.000 0.235 61 R C 2.117 178.413 176.300 -0.005 0.000 1.131 61 R CA 1.750 57.856 56.100 0.010 0.000 0.960 61 R CB -1.015 29.305 30.300 0.034 0.000 0.856 61 R HN 0.468 nan 8.270 nan 0.000 0.436 62 A N 0.116 122.923 122.820 -0.022 0.000 1.940 62 A HA -0.169 4.151 4.320 0.000 0.000 0.219 62 A C 2.013 179.579 177.584 -0.029 0.000 1.176 62 A CA 1.876 53.899 52.037 -0.023 0.000 0.631 62 A CB -0.659 18.325 19.000 -0.027 0.000 0.814 62 A HN 0.622 nan 8.150 nan 0.000 0.446 63 N N -1.308 117.362 118.700 -0.050 0.000 2.336 63 N HA 0.017 4.757 4.740 0.000 0.000 0.177 63 N C -0.052 175.430 175.510 -0.047 0.000 1.018 63 N CA 0.218 53.234 53.050 -0.058 0.000 0.878 63 N CB 0.187 38.619 38.487 -0.091 0.000 0.997 63 N HN 0.346 nan 8.380 nan 0.000 0.433 64 R N 1.066 121.536 120.500 -0.050 0.000 2.443 64 R HA 0.233 4.573 4.340 0.000 0.000 0.287 64 R C -2.158 174.183 176.300 0.068 0.000 1.425 64 R CA -1.397 54.705 56.100 0.002 0.000 1.300 64 R CB 1.511 31.783 30.300 -0.045 0.000 1.129 64 R HN 0.134 nan 8.270 nan 0.000 0.577 65 P HA -0.153 nan 4.420 nan 0.000 0.228 65 P C -0.131 177.241 177.300 0.121 0.000 1.151 65 P CA 1.222 64.367 63.100 0.076 0.000 0.770 65 P CB 0.310 32.037 31.700 0.046 0.000 0.786 66 D N -2.822 117.671 120.400 0.155 0.000 2.433 66 D HA 0.038 4.678 4.640 0.000 0.000 0.211 66 D C 0.298 176.732 176.300 0.224 0.000 1.114 66 D CA -0.627 53.480 54.000 0.178 0.000 0.837 66 D CB -0.907 39.974 40.800 0.134 0.000 0.984 66 D HN 0.005 nan 8.370 nan 0.000 0.505 67 F N 1.152 121.142 119.950 0.067 0.000 2.506 67 F HA 0.252 4.779 4.527 0.000 0.000 0.351 67 F C 0.223 176.077 175.800 0.090 0.000 1.136 67 F CA -0.862 57.172 58.000 0.057 0.000 1.298 67 F CB 0.760 39.780 39.000 0.034 0.000 1.145 67 F HN -0.113 nan 8.300 nan 0.000 0.593 68 L N 6.903 128.095 121.223 -0.051 0.000 2.260 68 L HA 0.456 4.796 4.340 0.000 0.000 0.289 68 L C -0.949 176.014 176.870 0.154 0.000 1.057 68 L CA 0.170 55.049 54.840 0.065 0.000 0.811 68 L CB -0.130 41.913 42.059 -0.027 0.000 1.184 68 L HN 0.384 nan 8.230 nan 0.000 0.429 69 I N 5.166 125.872 120.570 0.226 0.000 2.433 69 I HA 0.684 4.855 4.170 0.000 0.000 0.292 69 I C -0.190 175.896 176.117 -0.051 0.000 1.001 69 I CA -0.617 60.774 61.300 0.151 0.000 1.119 69 I CB 1.875 39.982 38.000 0.178 0.000 1.289 69 I HN 0.726 nan 8.210 nan 0.000 0.438 70 A N 4.589 127.247 122.820 -0.270 0.000 2.342 70 A HA 0.886 5.207 4.320 0.000 0.000 0.323 70 A C -0.446 176.961 177.584 -0.295 0.000 1.125 70 A CA -0.633 50.995 52.037 -0.680 0.000 0.785 70 A CB 1.393 19.688 19.000 -1.175 0.000 1.221 70 A HN 0.782 nan 8.150 nan 0.000 0.463 71 A N 1.745 124.426 122.820 -0.232 0.000 2.276 71 A HA 0.682 5.003 4.320 0.000 0.000 0.300 71 A C 0.556 178.071 177.584 -0.116 0.000 1.235 71 A CA 0.225 52.254 52.037 -0.014 0.000 0.867 71 A CB 0.172 19.207 19.000 0.060 0.000 1.137 71 A HN 1.591 nan 8.150 nan 0.000 0.527 72 G N 0.271 109.063 108.800 -0.013 0.000 2.471 72 G HA2 0.512 4.472 3.960 0.000 0.000 0.332 72 G HA3 0.512 4.472 3.960 0.000 0.000 0.332 72 G C 0.226 175.110 174.900 -0.026 0.000 1.176 72 G CA 0.096 45.155 45.100 -0.068 0.000 0.949 72 G HN 1.358 nan 8.290 nan 0.000 0.488 73 T N -1.455 113.041 114.554 -0.097 0.000 3.996 73 T HA -0.217 4.133 4.350 0.000 0.000 0.348 73 T C 0.418 175.061 174.700 -0.096 0.000 0.757 73 T CA 0.647 62.692 62.100 -0.092 0.000 1.898 73 T CB -1.790 67.053 68.868 -0.041 0.000 1.861 73 T HN 0.653 nan 8.240 nan 0.000 0.821 74 V N 1.682 121.492 119.914 -0.174 0.000 2.405 74 V HA 0.224 4.344 4.120 0.000 0.000 0.264 74 V C 1.397 177.395 176.094 -0.160 0.000 1.048 74 V CA 0.160 62.312 62.300 -0.248 0.000 0.966 74 V CB 0.910 32.539 31.823 -0.323 0.000 1.015 74 V HN 0.552 nan 8.190 nan 0.000 0.477 75 L N 3.883 125.031 121.223 -0.125 0.000 2.672 75 L HA 0.218 4.558 4.340 0.000 0.000 0.236 75 L C 1.084 177.914 176.870 -0.066 0.000 1.092 75 L CA 0.317 55.109 54.840 -0.079 0.000 0.887 75 L CB 0.670 42.701 42.059 -0.047 0.000 1.168 75 L HN 0.791 nan 8.230 nan 0.000 0.502 76 T N -4.476 110.032 114.554 -0.077 0.000 2.930 76 T HA 0.630 4.980 4.350 0.000 0.000 0.290 76 T C 0.860 175.528 174.700 -0.054 0.000 1.052 76 T CA -0.054 62.017 62.100 -0.050 0.000 1.017 76 T CB 2.534 71.385 68.868 -0.027 0.000 1.137 76 T HN -0.051 nan 8.240 nan 0.000 0.511 77 A N 0.442 123.245 122.820 -0.028 0.000 1.929 77 A HA 0.026 4.346 4.320 0.000 0.000 0.216 77 A C 2.195 179.771 177.584 -0.013 0.000 1.176 77 A CA 0.967 52.994 52.037 -0.016 0.000 0.628 77 A CB -0.853 18.144 19.000 -0.004 0.000 0.816 77 A HN 0.902 nan 8.150 nan 0.000 0.444 78 E N 0.210 120.406 120.200 -0.008 0.000 2.058 78 E HA -0.264 4.086 4.350 0.000 0.000 0.194 78 E C 2.185 178.784 176.600 -0.002 0.000 0.997 78 E CA 1.711 58.115 56.400 0.007 0.000 0.801 78 E CB -0.405 29.308 29.700 0.021 0.000 0.746 78 E HN 0.786 nan 8.360 nan 0.000 0.450 79 Q N 0.303 120.072 119.800 -0.052 0.000 2.061 79 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 79 Q C 2.457 178.330 176.000 -0.212 0.000 0.984 79 Q CA 1.434 57.120 55.803 -0.195 0.000 0.846 79 Q CB -0.164 28.334 28.738 -0.400 0.000 0.902 79 Q HN 0.101 nan 8.270 nan 0.000 0.421 80 V N 0.347 120.193 119.914 -0.113 0.000 2.287 80 V HA -0.274 3.846 4.120 0.000 0.000 0.248 80 V C 2.265 178.413 176.094 0.091 0.000 1.053 80 V CA 1.690 64.003 62.300 0.021 0.000 1.027 80 V CB -0.613 31.242 31.823 0.053 0.000 0.646 80 V HN 0.207 nan 8.190 nan 0.000 0.447 81 V N -0.434 119.501 119.914 0.035 0.000 2.287 81 V HA -0.248 3.873 4.120 0.000 0.000 0.248 81 V C 2.351 178.456 176.094 0.018 0.000 1.053 81 V CA 2.193 64.504 62.300 0.017 0.000 1.027 81 V CB -0.649 31.179 31.823 0.009 0.000 0.646 81 V HN 0.510 nan 8.190 nan 0.000 0.447 82 L N 0.602 121.856 121.223 0.053 0.000 2.201 82 L HA 0.031 4.371 4.340 0.000 0.000 0.212 82 L C 2.338 179.300 176.870 0.153 0.000 1.105 82 L CA 2.030 56.930 54.840 0.101 0.000 0.775 82 L CB -0.873 41.287 42.059 0.168 0.000 0.913 82 L HN 0.225 nan 8.230 nan 0.000 0.440 83 A N -0.904 122.012 122.820 0.160 0.000 1.968 83 A HA -0.196 4.124 4.320 0.000 0.000 0.217 83 A C 2.431 180.109 177.584 0.158 0.000 1.169 83 A CA 1.629 53.810 52.037 0.240 0.000 0.638 83 A CB -0.429 18.687 19.000 0.193 0.000 0.812 83 A HN 0.446 nan 8.150 nan 0.000 0.446 84 K N 0.323 120.696 120.400 -0.044 0.000 2.031 84 K HA -0.125 4.195 4.320 0.000 0.000 0.205 84 K C 2.346 178.817 176.600 -0.214 0.000 1.049 84 K CA 1.629 57.637 56.287 -0.465 0.000 0.939 84 K CB -0.166 31.909 32.500 -0.709 0.000 0.717 84 K HN 0.600 nan 8.250 nan 0.000 0.438 85 S N -0.252 115.385 115.700 -0.104 0.000 2.423 85 S HA -0.060 4.410 4.470 0.000 0.000 0.231 85 S C 1.864 176.452 174.600 -0.019 0.000 1.014 85 S CA 1.384 59.549 58.200 -0.058 0.000 0.965 85 S CB -0.070 63.110 63.200 -0.034 0.000 0.785 85 S HN 0.165 nan 8.310 nan 0.000 0.495 86 S N 0.817 116.529 115.700 0.021 0.000 2.481 86 S HA 0.348 4.818 4.470 0.000 0.000 0.231 86 S C 1.576 176.197 174.600 0.036 0.000 0.996 86 S CA 0.706 58.929 58.200 0.038 0.000 0.942 86 S CB -0.273 62.975 63.200 0.079 0.000 0.768 86 S HN 1.121 nan 8.310 nan 0.000 0.520 87 G N 0.669 109.488 108.800 0.032 0.000 2.192 87 G HA2 -0.056 3.904 3.960 0.000 0.000 0.193 87 G HA3 -0.056 3.904 3.960 0.000 0.000 0.193 87 G C 0.156 175.122 174.900 0.111 0.000 0.999 87 G CA -0.251 44.878 45.100 0.048 0.000 0.659 87 G HN 0.782 nan 8.290 nan 0.000 0.503 88 A N 0.277 123.197 122.820 0.166 0.000 2.507 88 A HA 0.485 4.805 4.320 0.000 0.000 0.235 88 A C 1.200 178.990 177.584 0.342 0.000 1.070 88 A CA 1.052 53.230 52.037 0.235 0.000 0.768 88 A CB 0.276 19.433 19.000 0.262 0.000 1.011 88 A HN 0.198 nan 8.150 nan 0.000 0.502 89 D N -0.384 120.218 120.400 0.337 0.000 2.271 89 D HA 0.179 4.820 4.640 0.000 0.000 0.206 89 D C 0.056 176.704 176.300 0.581 0.000 0.967 89 D CA 1.538 55.810 54.000 0.453 0.000 0.867 89 D CB 0.071 41.157 40.800 0.476 0.000 0.960 89 D HN 0.561 nan 8.370 nan 0.000 0.509 90 F N -1.569 118.464 119.950 0.138 0.000 2.779 90 F HA 0.547 5.074 4.527 0.000 0.000 0.316 90 F C -1.532 174.082 175.800 -0.309 0.000 1.164 90 F CA -1.381 56.530 58.000 -0.149 0.000 0.924 90 F CB 0.961 39.908 39.000 -0.088 0.000 1.348 90 F HN -0.404 nan 8.300 nan 0.000 0.467 91 V N 1.948 121.647 119.914 -0.359 0.000 2.555 91 V HA 0.746 4.866 4.120 0.000 0.000 0.302 91 V C -0.885 175.097 176.094 -0.187 0.000 1.038 91 V CA -0.862 61.197 62.300 -0.402 0.000 0.887 91 V CB 1.724 33.232 31.823 -0.524 0.000 0.991 91 V HN 0.767 nan 8.190 nan 0.000 0.434 92 V N 3.601 123.391 119.914 -0.206 0.000 2.487 92 V HA 0.718 4.838 4.120 0.000 0.000 0.298 92 V C 0.080 176.092 176.094 -0.138 0.000 1.028 92 V CA -0.343 61.886 62.300 -0.118 0.000 0.860 92 V CB 2.135 33.887 31.823 -0.118 0.000 0.991 92 V HN 1.061 nan 8.190 nan 0.000 0.427 93 T N 2.343 116.828 114.554 -0.114 0.000 2.916 93 T HA 0.580 4.930 4.350 0.000 0.000 0.292 93 T C -2.265 172.342 174.700 -0.155 0.000 1.055 93 T CA -2.054 59.966 62.100 -0.133 0.000 1.009 93 T CB 2.625 71.431 68.868 -0.104 0.000 1.118 93 T HN 0.358 nan 8.240 nan 0.000 0.497 94 P HA 0.222 nan 4.420 nan 0.000 0.219 94 P C 0.804 178.090 177.300 -0.023 0.000 1.154 94 P CA 0.724 63.650 63.100 -0.290 0.000 0.826 94 P CB -0.068 31.410 31.700 -0.371 0.000 0.795 95 G N -0.905 107.887 108.800 -0.014 0.000 3.105 95 G HA2 0.593 4.554 3.960 0.000 0.000 0.277 95 G HA3 0.593 4.554 3.960 0.000 0.000 0.277 95 G C -1.845 173.052 174.900 -0.005 0.000 1.375 95 G CA -0.600 44.513 45.100 0.021 0.000 0.962 95 G HN 0.148 nan 8.290 nan 0.000 0.541 96 L N 1.489 122.711 121.223 -0.001 0.000 2.301 96 L HA 0.437 4.777 4.340 0.000 0.000 0.278 96 L C -0.721 176.143 176.870 -0.010 0.000 1.022 96 L CA -0.878 53.957 54.840 -0.009 0.000 0.854 96 L CB 0.953 43.009 42.059 -0.005 0.000 1.226 96 L HN 0.422 nan 8.230 nan 0.000 0.429 97 N N 6.052 124.742 118.700 -0.017 0.000 2.457 97 N HA 0.318 5.058 4.740 0.000 0.000 0.250 97 N C -2.051 173.450 175.510 -0.014 0.000 0.982 97 N CA -2.074 50.967 53.050 -0.015 0.000 0.941 97 N CB 1.906 40.381 38.487 -0.020 0.000 1.120 97 N HN 0.279 nan 8.380 nan 0.000 0.505 98 P HA -0.181 nan 4.420 nan 0.000 0.216 98 P C 1.195 178.492 177.300 -0.005 0.000 1.150 98 P CA 1.332 64.428 63.100 -0.006 0.000 0.843 98 P CB 0.378 32.077 31.700 -0.003 0.000 0.787 99 K N -0.282 120.115 120.400 -0.005 0.000 2.097 99 K HA -0.134 4.186 4.320 0.000 0.000 0.206 99 K C 1.804 178.400 176.600 -0.006 0.000 1.049 99 K CA 1.349 57.634 56.287 -0.004 0.000 0.933 99 K CB -0.331 32.166 32.500 -0.004 0.000 0.717 99 K HN -0.013 nan 8.250 nan 0.000 0.442 100 I N 1.032 121.593 120.570 -0.015 0.000 2.333 100 I HA -0.173 3.998 4.170 0.000 0.000 0.246 100 I C 2.382 178.487 176.117 -0.021 0.000 1.106 100 I CA 0.735 62.021 61.300 -0.023 0.000 1.411 100 I CB -0.876 37.099 38.000 -0.042 0.000 1.082 100 I HN -0.001 nan 8.210 nan 0.000 0.420 101 V N 1.331 121.233 119.914 -0.021 0.000 2.295 101 V HA -0.283 3.837 4.120 0.000 0.000 0.246 101 V C 2.630 178.723 176.094 -0.002 0.000 1.049 101 V CA 1.934 64.223 62.300 -0.018 0.000 1.024 101 V CB -0.709 31.105 31.823 -0.016 0.000 0.648 101 V HN 0.298 nan 8.190 nan 0.000 0.447 102 K N 0.344 120.745 120.400 0.002 0.000 2.063 102 K HA -0.198 4.122 4.320 0.000 0.000 0.208 102 K C 1.923 178.535 176.600 0.021 0.000 1.048 102 K CA 1.701 57.994 56.287 0.011 0.000 0.928 102 K CB -0.728 31.777 32.500 0.008 0.000 0.713 102 K HN 0.322 nan 8.250 nan 0.000 0.442 103 L N 0.326 121.562 121.223 0.021 0.000 2.046 103 L HA -0.182 4.158 4.340 0.000 0.000 0.208 103 L C 1.941 178.852 176.870 0.068 0.000 1.077 103 L CA 1.775 56.637 54.840 0.036 0.000 0.747 103 L CB -0.796 41.280 42.059 0.029 0.000 0.896 103 L HN 0.330 nan 8.230 nan 0.000 0.432 104 C N -0.640 118.700 119.300 0.067 0.000 2.446 104 C HA -0.147 4.314 4.460 0.000 0.000 0.277 104 C C 2.689 177.750 174.990 0.118 0.000 1.275 104 C CA 0.892 59.982 59.018 0.119 0.000 1.727 104 C CB -0.943 26.799 27.740 0.002 0.000 2.010 104 C HN 0.621 nan 8.230 nan 0.000 0.486 105 Q N 0.418 120.256 119.800 0.064 0.000 2.124 105 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 105 Q C 1.409 177.444 176.000 0.058 0.000 0.977 105 Q CA 1.347 57.184 55.803 0.057 0.000 0.850 105 Q CB -0.188 28.570 28.738 0.032 0.000 0.901 105 Q HN 0.637 nan 8.270 nan 0.000 0.429 106 D N -0.003 120.427 120.400 0.051 0.000 2.363 106 D HA -0.009 4.631 4.640 0.000 0.000 0.220 106 D C 0.949 177.276 176.300 0.045 0.000 0.994 106 D CA 0.692 54.716 54.000 0.040 0.000 0.890 106 D CB 0.322 41.139 40.800 0.029 0.000 0.906 106 D HN 0.240 nan 8.370 nan 0.000 0.530 107 L N 0.093 121.360 121.223 0.073 0.000 2.769 107 L HA 0.144 4.484 4.340 0.000 0.000 0.240 107 L C 0.203 177.122 176.870 0.082 0.000 1.163 107 L CA -0.332 54.545 54.840 0.062 0.000 0.962 107 L CB -0.347 41.752 42.059 0.066 0.000 1.258 107 L HN -0.129 nan 8.230 nan 0.000 0.513 108 N N 1.337 120.095 118.700 0.096 0.000 2.705 108 N HA -0.293 4.447 4.740 0.000 0.000 0.255 108 N C -0.879 174.752 175.510 0.202 0.000 1.008 108 N CA 0.373 53.487 53.050 0.107 0.000 0.742 108 N CB -0.893 37.630 38.487 0.060 0.000 0.906 108 N HN 0.206 nan 8.380 nan 0.000 0.541 109 F N 0.906 120.875 119.950 0.031 0.000 2.500 109 F HA 0.535 5.063 4.527 0.000 0.000 0.349 109 F C -2.256 173.582 175.800 0.063 0.000 1.127 109 F CA -2.666 55.363 58.000 0.048 0.000 0.998 109 F CB 1.087 40.107 39.000 0.033 0.000 1.237 109 F HN -0.026 nan 8.300 nan 0.000 0.439 110 P HA 0.155 nan 4.420 nan 0.000 0.265 110 P C -0.581 176.670 177.300 -0.080 0.000 1.187 110 P CA 0.478 63.606 63.100 0.046 0.000 0.766 110 P CB 0.843 32.592 31.700 0.082 0.000 0.820 111 I N 1.740 122.280 120.570 -0.050 0.000 2.722 111 I HA 0.407 4.577 4.170 0.000 0.000 0.295 111 I C -0.870 175.247 176.117 -0.001 0.000 1.161 111 I CA -0.605 60.661 61.300 -0.056 0.000 1.032 111 I CB 2.242 40.178 38.000 -0.107 0.000 1.244 111 I HN 0.295 nan 8.210 nan 0.000 0.421 112 T N 4.721 119.305 114.554 0.050 0.000 3.154 112 T HA 0.531 4.881 4.350 0.000 0.000 0.381 112 T C -2.621 172.091 174.700 0.021 0.000 1.368 112 T CA -1.797 60.328 62.100 0.042 0.000 1.155 112 T CB 0.610 69.530 68.868 0.087 0.000 1.120 112 T HN 0.333 nan 8.240 nan 0.000 0.570 113 P HA 0.353 nan 4.420 nan 0.000 0.274 113 P C 0.453 177.760 177.300 0.013 0.000 1.237 113 P CA 0.032 63.126 63.100 -0.010 0.000 0.793 113 P CB 0.804 32.495 31.700 -0.015 0.000 0.977 114 G N 0.477 109.283 108.800 0.010 0.000 2.356 114 G HA2 0.544 4.504 3.960 0.000 0.000 0.298 114 G HA3 0.544 4.504 3.960 0.000 0.000 0.298 114 G C -0.296 174.636 174.900 0.052 0.000 1.145 114 G CA -0.481 44.648 45.100 0.047 0.000 0.850 114 G HN 0.513 nan 8.290 nan 0.000 0.487 115 V N 0.130 120.088 119.914 0.073 0.000 3.102 115 V HA 0.786 4.907 4.120 0.000 0.000 0.312 115 V C -0.109 176.007 176.094 0.036 0.000 1.135 115 V CA -0.772 61.564 62.300 0.060 0.000 1.022 115 V CB 2.386 34.250 31.823 0.069 0.000 1.056 115 V HN 0.790 nan 8.190 nan 0.000 0.436 116 N N -0.065 118.651 118.700 0.026 0.000 1.997 116 N HA 0.143 4.883 4.740 0.000 0.000 0.225 116 N C -0.587 175.007 175.510 0.140 0.000 1.383 116 N CA 0.374 53.413 53.050 -0.019 0.000 0.770 116 N CB -0.260 38.038 38.487 -0.314 0.000 1.178 116 N HN 1.062 nan 8.380 nan 0.000 0.515 117 N N -1.134 117.635 118.700 0.116 0.000 2.825 117 N HA 0.609 5.349 4.740 0.000 0.000 0.253 117 N C -3.260 172.300 175.510 0.083 0.000 1.426 117 N CA -1.134 51.981 53.050 0.108 0.000 0.851 117 N CB 1.212 39.739 38.487 0.067 0.000 1.470 117 N HN -0.294 nan 8.380 nan 0.000 0.517 121 I N 1.296 121.798 120.570 -0.113 0.000 2.179 121 I HA -0.219 3.951 4.170 0.000 0.000 0.242 121 I C 2.325 178.313 176.117 -0.215 0.000 1.088 121 I CA 1.811 62.972 61.300 -0.232 0.000 1.357 121 I CB -0.195 37.488 38.000 -0.528 0.000 1.051 121 I HN 0.438 nan 8.210 nan 0.000 0.409 122 E N 0.656 120.759 120.200 -0.162 0.000 2.153 122 E HA -0.190 4.160 4.350 0.000 0.000 0.194 122 E C 2.286 178.868 176.600 -0.029 0.000 0.988 122 E CA 1.154 57.519 56.400 -0.059 0.000 0.811 122 E CB -0.078 29.640 29.700 0.030 0.000 0.746 122 E HN 0.542 nan 8.360 nan 0.000 0.466 123 I N 1.230 121.784 120.570 -0.026 0.000 2.252 123 I HA -0.249 3.921 4.170 0.000 0.000 0.245 123 I C 2.580 178.685 176.117 -0.020 0.000 1.102 123 I CA 0.874 62.165 61.300 -0.014 0.000 1.385 123 I CB -0.265 37.730 38.000 -0.010 0.000 1.064 123 I HN 0.044 nan 8.210 nan 0.000 0.414 124 A N 1.040 123.838 122.820 -0.036 0.000 1.865 124 A HA -0.184 4.136 4.320 0.000 0.000 0.217 124 A C 2.297 179.864 177.584 -0.027 0.000 1.191 124 A CA 1.505 53.523 52.037 -0.032 0.000 0.623 124 A CB -0.942 18.032 19.000 -0.043 0.000 0.826 124 A HN 0.368 nan 8.150 nan 0.000 0.444 125 L N -0.556 120.644 121.223 -0.038 0.000 2.012 125 L HA -0.144 4.196 4.340 0.000 0.000 0.210 125 L C 1.716 178.586 176.870 -0.001 0.000 1.073 125 L CA 1.054 55.884 54.840 -0.016 0.000 0.748 125 L CB -0.709 41.344 42.059 -0.010 0.000 0.891 125 L HN 0.486 nan 8.230 nan 0.000 0.431 129 I N 2.205 122.771 120.570 -0.006 0.000 2.377 129 I HA 0.377 4.547 4.170 0.000 0.000 0.293 129 I C 1.167 177.276 176.117 -0.013 0.000 0.987 129 I CA -0.468 60.825 61.300 -0.011 0.000 1.185 129 I CB 2.219 40.211 38.000 -0.013 0.000 1.341 129 I HN 0.122 nan 8.210 nan 0.000 0.455 130 S N 3.332 119.024 115.700 -0.012 0.000 2.632 130 S HA 0.386 4.856 4.470 0.000 0.000 0.237 130 S C 0.394 174.988 174.600 -0.011 0.000 1.037 130 S CA -0.311 57.883 58.200 -0.010 0.000 1.009 130 S CB 0.684 63.883 63.200 -0.002 0.000 0.974 130 S HN 0.596 nan 8.310 nan 0.000 0.544 131 A N 2.188 124.999 122.820 -0.015 0.000 2.267 131 A HA 0.764 5.084 4.320 0.000 0.000 0.315 131 A C -0.152 177.432 177.584 -0.000 0.000 1.297 131 A CA -0.645 51.383 52.037 -0.014 0.000 0.865 131 A CB 0.842 19.819 19.000 -0.039 0.000 1.165 131 A HN 1.014 nan 8.150 nan 0.000 0.513 132 V N 0.148 120.075 119.914 0.023 0.000 3.001 132 V HA 0.653 4.773 4.120 0.000 0.000 0.314 132 V C -0.215 175.931 176.094 0.087 0.000 1.099 132 V CA -1.188 61.140 62.300 0.046 0.000 0.989 132 V CB 1.646 33.498 31.823 0.050 0.000 1.040 132 V HN 0.889 nan 8.190 nan 0.000 0.434 133 K N 1.638 122.096 120.400 0.097 0.000 2.249 133 K HA 0.430 4.750 4.320 0.000 0.000 0.280 133 K C -1.524 175.206 176.600 0.216 0.000 1.033 133 K CA -0.447 55.920 56.287 0.135 0.000 0.946 133 K CB 0.956 33.507 32.500 0.084 0.000 1.005 133 K HN 0.742 nan 8.250 nan 0.000 0.469 134 F N 6.318 126.329 119.950 0.102 0.000 2.388 134 F HA 0.474 5.001 4.527 0.000 0.000 0.358 134 F C -1.613 174.297 175.800 0.184 0.000 1.122 134 F CA -0.827 57.243 58.000 0.117 0.000 1.056 134 F CB 0.542 39.602 39.000 0.101 0.000 1.155 134 F HN 0.540 nan 8.300 nan 0.000 0.461 135 F N 8.388 128.067 119.950 -0.452 0.000 2.635 135 F HA 0.569 5.096 4.527 0.000 0.000 0.314 135 F C -2.859 172.728 175.800 -0.356 0.000 1.119 135 F CA -2.028 55.780 58.000 -0.320 0.000 1.000 135 F CB 1.778 40.696 39.000 -0.136 0.000 1.278 135 F HN 0.260 nan 8.300 nan 0.000 0.446 136 P HA 0.301 nan 4.420 nan 0.000 0.282 136 P C -0.215 176.748 177.300 -0.562 0.000 1.262 136 P CA -0.020 62.304 63.100 -1.294 0.000 0.773 136 P CB 1.482 32.477 31.700 -1.175 0.000 0.879 137 A N 4.475 127.160 122.820 -0.225 0.000 1.845 137 A HA -0.189 4.131 4.320 0.000 0.000 0.215 137 A C 1.992 179.694 177.584 0.197 0.000 1.195 137 A CA 1.396 53.486 52.037 0.088 0.000 0.616 137 A CB -0.950 18.197 19.000 0.245 0.000 0.832 137 A HN 0.488 nan 8.150 nan 0.000 0.443 138 E N -0.255 120.026 120.200 0.135 0.000 2.072 138 E HA -0.090 4.260 4.350 0.000 0.000 0.191 138 E C 2.314 178.949 176.600 0.058 0.000 0.985 138 E CA 1.212 57.699 56.400 0.146 0.000 0.801 138 E CB -0.563 29.211 29.700 0.123 0.000 0.750 138 E HN 0.558 nan 8.360 nan 0.000 0.452 139 A N 0.937 123.736 122.820 -0.034 0.000 2.015 139 A HA -0.077 4.243 4.320 0.000 0.000 0.219 139 A C 2.257 179.809 177.584 -0.054 0.000 1.163 139 A CA 1.240 53.243 52.037 -0.057 0.000 0.646 139 A CB -0.205 18.728 19.000 -0.112 0.000 0.806 139 A HN 0.110 nan 8.150 nan 0.000 0.448 140 S N -1.574 114.078 115.700 -0.079 0.000 2.603 140 S HA 0.349 4.819 4.470 0.000 0.000 0.220 140 S C 1.329 175.996 174.600 0.112 0.000 0.967 140 S CA 0.827 59.010 58.200 -0.029 0.000 0.920 140 S CB 0.148 63.256 63.200 -0.154 0.000 0.773 140 S HN 1.424 nan 8.310 nan 0.000 0.529 141 G N 0.236 109.113 108.800 0.128 0.000 2.260 141 G HA2 0.152 4.112 3.960 0.000 0.000 0.179 141 G HA3 0.152 4.112 3.960 0.000 0.000 0.179 141 G C 0.624 175.611 174.900 0.146 0.000 1.002 141 G CA -0.083 45.094 45.100 0.128 0.000 0.677 141 G HN 1.079 nan 8.290 nan 0.000 0.486 142 G N -0.738 108.213 108.800 0.252 0.000 2.566 142 G HA2 -0.138 3.822 3.960 0.000 0.000 0.280 142 G HA3 -0.138 3.822 3.960 0.000 0.000 0.280 142 G C 1.216 176.126 174.900 0.018 0.000 1.225 142 G CA 1.366 46.601 45.100 0.226 0.000 0.966 142 G HN 1.243 nan 8.290 nan 0.000 0.560 143 V N 1.970 121.728 119.914 -0.259 0.000 2.392 143 V HA -0.055 4.065 4.120 0.000 0.000 0.249 143 V C 2.130 178.119 176.094 -0.176 0.000 1.059 143 V CA 2.749 64.842 62.300 -0.346 0.000 1.051 143 V CB -0.608 30.948 31.823 -0.446 0.000 0.658 143 V HN 0.773 nan 8.190 nan 0.000 0.455 147 K N 1.907 122.236 120.400 -0.119 0.000 2.057 147 K HA 0.062 4.382 4.320 0.000 0.000 0.206 147 K C 2.089 178.660 176.600 -0.049 0.000 1.050 147 K CA 1.595 57.835 56.287 -0.077 0.000 0.935 147 K CB -0.042 32.414 32.500 -0.073 0.000 0.715 147 K HN 0.381 nan 8.250 nan 0.000 0.439 148 A N 1.505 124.301 122.820 -0.039 0.000 1.902 148 A HA -0.135 4.185 4.320 0.000 0.000 0.217 148 A C 2.098 179.682 177.584 0.001 0.000 1.181 148 A CA 1.269 53.296 52.037 -0.017 0.000 0.623 148 A CB -0.652 18.347 19.000 -0.002 0.000 0.818 148 A HN 0.157 nan 8.150 nan 0.000 0.443 149 L N -0.665 120.572 121.223 0.024 0.000 2.141 149 L HA -0.125 4.215 4.340 0.000 0.000 0.209 149 L C 2.214 179.165 176.870 0.134 0.000 1.094 149 L CA 0.753 55.667 54.840 0.124 0.000 0.763 149 L CB -0.473 41.657 42.059 0.120 0.000 0.908 149 L HN 0.356 nan 8.230 nan 0.000 0.437 150 L N -0.560 120.689 121.223 0.043 0.000 2.465 150 L HA -0.052 4.288 4.340 0.000 0.000 0.224 150 L C 2.524 179.390 176.870 -0.008 0.000 1.145 150 L CA 0.555 55.414 54.840 0.033 0.000 0.834 150 L CB -0.999 41.059 42.059 -0.002 0.000 0.944 150 L HN 0.272 nan 8.230 nan 0.000 0.451 151 G N 1.663 110.439 108.800 -0.039 0.000 2.552 151 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 151 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 151 G C -0.272 174.557 174.900 -0.119 0.000 1.240 151 G CA 0.851 45.909 45.100 -0.070 0.000 0.796 151 G HN 0.333 nan 8.290 nan 0.000 0.568 152 P HA 0.048 nan 4.420 nan 0.000 0.224 152 P C -0.259 176.810 177.300 -0.385 0.000 1.157 152 P CA 0.664 63.529 63.100 -0.392 0.000 0.799 152 P CB 0.115 31.389 31.700 -0.710 0.000 0.809 153 Y N -0.045 120.252 120.300 -0.006 0.000 2.783 153 Y HA 0.542 5.092 4.550 0.000 0.000 0.382 153 Y C 1.818 177.711 175.900 -0.010 0.000 1.076 153 Y CA -0.816 57.282 58.100 -0.004 0.000 1.530 153 Y CB -0.619 37.841 38.460 0.001 0.000 1.546 153 Y HN -0.058 nan 8.280 nan 0.000 0.537 154 A N -0.195 122.671 122.820 0.077 0.000 2.015 154 A HA -0.162 4.158 4.320 0.000 0.000 0.219 154 A C 1.776 179.386 177.584 0.043 0.000 1.163 154 A CA 1.300 53.362 52.037 0.041 0.000 0.646 154 A CB -0.007 18.999 19.000 0.010 0.000 0.806 154 A HN 0.482 nan 8.150 nan 0.000 0.448 155 Q N -0.589 119.244 119.800 0.056 0.000 2.280 155 Q HA 0.368 4.708 4.340 0.000 0.000 0.201 155 Q C 0.050 176.073 176.000 0.037 0.000 0.890 155 Q CA -0.102 55.724 55.803 0.038 0.000 0.947 155 Q CB -0.043 28.713 28.738 0.031 0.000 1.081 155 Q HN 0.620 nan 8.270 nan 0.000 0.502 156 L N 1.477 122.732 121.223 0.054 0.000 2.514 156 L HA -0.019 4.321 4.340 0.000 0.000 0.280 156 L C 0.143 177.023 176.870 0.017 0.000 1.223 156 L CA 0.525 55.383 54.840 0.030 0.000 0.864 156 L CB 0.547 42.625 42.059 0.030 0.000 1.118 156 L HN 0.198 nan 8.230 nan 0.000 0.494 157 Q N 4.275 124.080 119.800 0.009 0.000 2.307 157 Q HA 0.599 4.939 4.340 0.000 0.000 0.262 157 Q C -0.862 175.148 176.000 0.016 0.000 0.961 157 Q CA -0.335 55.471 55.803 0.005 0.000 0.882 157 Q CB 2.423 31.156 28.738 -0.008 0.000 1.264 157 Q HN 0.490 nan 8.270 nan 0.000 0.446 161 T N 0.310 114.942 114.554 0.131 0.000 2.952 161 T HA 0.778 5.128 4.350 0.000 0.000 0.305 161 T C -0.684 174.151 174.700 0.225 0.000 1.064 161 T CA -0.027 62.161 62.100 0.147 0.000 1.008 161 T CB 1.914 70.875 68.868 0.155 0.000 1.078 161 T HN 1.109 nan 8.240 nan 0.000 0.459 162 G N 0.614 109.512 108.800 0.164 0.000 3.305 162 G HA2 0.435 4.395 3.960 0.000 0.000 0.649 162 G HA3 0.435 4.395 3.960 0.000 0.000 0.649 162 G C 0.623 175.559 174.900 0.061 0.000 1.255 162 G CA 0.062 45.241 45.100 0.131 0.000 1.137 162 G HN 1.655 nan 8.290 nan 0.000 0.535 163 G N 0.258 109.109 108.800 0.086 0.000 2.153 163 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 163 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 163 G C 0.551 175.490 174.900 0.065 0.000 0.994 163 G CA 0.694 45.846 45.100 0.086 0.000 0.698 163 G HN 1.489 nan 8.290 nan 0.000 0.521 164 I N 0.846 121.444 120.570 0.047 0.000 2.428 164 I HA 0.612 4.782 4.170 0.000 0.000 0.289 164 I C 1.082 177.180 176.117 -0.031 0.000 1.019 164 I CA 0.454 61.743 61.300 -0.018 0.000 1.351 164 I CB 1.466 39.443 38.000 -0.039 0.000 1.412 164 I HN 0.226 nan 8.210 nan 0.000 0.513 165 G N 4.337 112.930 108.800 -0.346 0.000 2.827 165 G HA2 0.431 4.391 3.960 0.000 0.000 0.296 165 G HA3 0.431 4.391 3.960 0.000 0.000 0.296 165 G C 0.272 174.762 174.900 -0.684 0.000 1.362 165 G CA -0.668 43.929 45.100 -0.839 0.000 0.809 165 G HN 0.501 nan 8.290 nan 0.000 0.522 166 L N 0.578 121.400 121.223 -0.668 0.000 2.079 166 L HA -0.097 4.243 4.340 0.000 0.000 0.210 166 L C 2.748 179.572 176.870 -0.076 0.000 1.081 166 L CA 1.667 56.382 54.840 -0.208 0.000 0.752 166 L CB -0.373 41.621 42.059 -0.107 0.000 0.896 166 L HN 0.762 nan 8.230 nan 0.000 0.433 167 H N -0.204 118.784 119.070 -0.137 0.000 2.495 167 H HA -0.047 4.510 4.556 0.000 0.000 0.287 167 H C 1.128 176.452 175.328 -0.007 0.000 1.033 167 H CA 1.476 57.489 56.048 -0.059 0.000 1.307 167 H CB -0.357 29.366 29.762 -0.064 0.000 1.401 167 H HN 0.540 nan 8.280 nan 0.000 0.555 168 N N 0.094 118.498 118.700 -0.492 0.000 2.143 168 N HA 0.023 4.764 4.740 0.000 0.000 0.222 168 N C 1.518 177.050 175.510 0.036 0.000 1.264 168 N CA -0.023 52.911 53.050 -0.194 0.000 0.897 168 N CB -0.724 37.630 38.487 -0.222 0.000 1.092 168 N HN 0.342 nan 8.380 nan 0.000 0.516 169 I N 0.951 121.523 120.570 0.004 0.000 2.264 169 I HA -0.158 4.012 4.170 0.000 0.000 0.248 169 I C 1.910 178.109 176.117 0.136 0.000 1.111 169 I CA 1.197 62.568 61.300 0.118 0.000 1.382 169 I CB 0.147 38.233 38.000 0.143 0.000 1.060 169 I HN 0.086 nan 8.210 nan 0.000 0.418 170 R N 0.484 121.032 120.500 0.081 0.000 2.148 170 R HA -0.138 4.203 4.340 0.000 0.000 0.227 170 R C 1.773 178.107 176.300 0.056 0.000 1.103 170 R CA 1.425 57.563 56.100 0.063 0.000 0.983 170 R CB -0.354 29.970 30.300 0.039 0.000 0.874 170 R HN 0.476 nan 8.270 nan 0.000 0.451 171 D N -0.015 120.411 120.400 0.044 0.000 2.144 171 D HA -0.171 4.469 4.640 0.000 0.000 0.199 171 D C 1.638 177.903 176.300 -0.058 0.000 0.984 171 D CA 1.432 55.413 54.000 -0.032 0.000 0.834 171 D CB -0.153 40.592 40.800 -0.092 0.000 0.955 171 D HN 0.272 nan 8.370 nan 0.000 0.465 172 Y N 0.937 121.233 120.300 -0.006 0.000 2.184 172 Y HA 0.000 4.551 4.550 0.000 0.000 0.290 172 Y C 2.541 178.442 175.900 0.002 0.000 1.129 172 Y CA 0.512 58.613 58.100 0.001 0.000 1.144 172 Y CB -0.354 38.120 38.460 0.023 0.000 0.995 172 Y HN -0.124 nan 8.280 nan 0.000 0.513 173 L N -0.688 120.642 121.223 0.178 0.000 2.265 173 L HA -0.233 4.107 4.340 0.000 0.000 0.215 173 L C 2.490 179.391 176.870 0.052 0.000 1.117 173 L CA 0.828 55.726 54.840 0.097 0.000 0.782 173 L CB -0.673 41.433 42.059 0.079 0.000 0.914 173 L HN 0.250 nan 8.230 nan 0.000 0.441 174 A N 0.114 122.954 122.820 0.034 0.000 2.015 174 A HA -0.032 4.288 4.320 0.000 0.000 0.219 174 A C 1.207 178.791 177.584 -0.000 0.000 1.163 174 A CA 0.507 52.549 52.037 0.008 0.000 0.646 174 A CB -0.482 18.514 19.000 -0.008 0.000 0.806 174 A HN 0.297 nan 8.150 nan 0.000 0.448 175 I N 0.624 121.194 120.570 -0.001 0.000 2.452 175 I HA 0.094 4.264 4.170 0.000 0.000 0.287 175 I C -1.468 174.652 176.117 0.005 0.000 1.079 175 I CA -1.600 59.694 61.300 -0.009 0.000 1.387 175 I CB 1.258 39.245 38.000 -0.021 0.000 1.404 175 I HN 0.060 nan 8.210 nan 0.000 0.522 176 P HA -0.128 nan 4.420 nan 0.000 0.215 176 P C 0.843 178.145 177.300 0.003 0.000 1.153 176 P CA 1.370 64.470 63.100 0.000 0.000 0.853 176 P CB 0.084 31.782 31.700 -0.004 0.000 0.788 177 N N -0.742 117.959 118.700 0.002 0.000 2.364 177 N HA -0.049 4.691 4.740 0.000 0.000 0.183 177 N C 0.511 176.028 175.510 0.012 0.000 1.022 177 N CA 0.473 53.525 53.050 0.004 0.000 0.883 177 N CB -0.663 37.825 38.487 0.001 0.000 0.965 177 N HN 0.176 nan 8.380 nan 0.000 0.438 178 I N 1.232 121.817 120.570 0.024 0.000 2.581 178 I HA -0.076 4.094 4.170 0.000 0.000 0.285 178 I C 1.026 177.164 176.117 0.035 0.000 1.129 178 I CA -0.085 61.242 61.300 0.046 0.000 1.397 178 I CB 0.750 38.803 38.000 0.087 0.000 1.399 178 I HN -0.037 nan 8.210 nan 0.000 0.537 179 V N 6.710 126.640 119.914 0.027 0.000 2.379 179 V HA 0.095 4.215 4.120 0.000 0.000 0.243 179 V C 0.839 176.941 176.094 0.014 0.000 1.035 179 V CA 1.475 63.781 62.300 0.009 0.000 1.035 179 V CB -0.115 31.703 31.823 -0.008 0.000 0.673 179 V HN 0.907 nan 8.190 nan 0.000 0.457 180 A N -2.162 120.676 122.820 0.029 0.000 2.597 180 A HA 0.606 4.926 4.320 0.000 0.000 0.292 180 A C -1.469 176.143 177.584 0.047 0.000 1.057 180 A CA -0.433 51.624 52.037 0.033 0.000 0.674 180 A CB 1.071 20.083 19.000 0.021 0.000 1.278 180 A HN 0.157 nan 8.150 nan 0.000 0.416 181 C N 0.247 119.577 119.300 0.049 0.000 2.493 181 C HA 0.889 5.349 4.460 0.000 0.000 0.326 181 C C 0.931 175.968 174.990 0.079 0.000 1.200 181 C CA -0.072 58.973 59.018 0.045 0.000 1.739 181 C CB 1.322 29.077 27.740 0.026 0.000 2.300 181 C HN 1.275 nan 8.230 nan 0.000 0.500 182 G N 0.531 109.379 108.800 0.080 0.000 2.388 182 G HA2 0.750 4.710 3.960 0.000 0.000 0.330 182 G HA3 0.750 4.710 3.960 0.000 0.000 0.330 182 G C -0.483 174.490 174.900 0.122 0.000 1.142 182 G CA -0.237 44.916 45.100 0.087 0.000 0.908 182 G HN 1.244 nan 8.290 nan 0.000 0.473 183 G N -0.973 107.876 108.800 0.082 0.000 2.646 183 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 183 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 183 G C 0.163 174.868 174.900 -0.324 0.000 1.445 183 G CA 0.442 45.588 45.100 0.077 0.000 0.814 183 G HN 1.307 nan 8.290 nan 0.000 0.495 184 S N -1.617 113.921 115.700 -0.270 0.000 2.733 184 S HA 0.056 4.526 4.470 0.000 0.000 0.247 184 S C 1.488 175.819 174.600 -0.448 0.000 1.043 184 S CA 0.585 58.481 58.200 -0.506 0.000 1.066 184 S CB -0.470 62.600 63.200 -0.215 0.000 1.045 184 S HN 1.146 nan 8.310 nan 0.000 0.586 185 W N 3.047 124.218 121.300 -0.216 0.000 2.325 185 W HA -0.073 4.587 4.660 0.000 0.000 0.299 185 W C 1.349 177.864 176.519 -0.007 0.000 1.215 185 W CA 1.188 58.509 57.345 -0.039 0.000 1.244 185 W CB -1.084 28.434 29.460 0.098 0.000 1.140 185 W HN 0.339 nan 8.180 nan 0.000 0.523 186 F N 0.988 120.573 119.950 -0.609 0.000 2.811 186 F HA 0.283 4.810 4.527 0.000 0.000 0.301 186 F C 1.013 176.721 175.800 -0.154 0.000 1.151 186 F CA 0.170 57.959 58.000 -0.352 0.000 1.412 186 F CB -1.101 37.581 39.000 -0.530 0.000 1.113 186 F HN -0.082 nan 8.300 nan 0.000 0.579 187 V N -2.544 117.084 119.914 -0.476 0.000 2.838 187 V HA 0.245 4.366 4.120 0.000 0.000 0.363 187 V C 0.278 176.286 176.094 -0.144 0.000 1.324 187 V CA -0.782 61.380 62.300 -0.229 0.000 1.220 187 V CB -0.525 31.133 31.823 -0.275 0.000 1.328 187 V HN 0.219 nan 8.190 nan 0.000 0.595 188 E N 1.588 121.735 120.200 -0.087 0.000 2.534 188 E HA 0.060 4.410 4.350 0.000 0.000 0.264 188 E C 1.607 178.197 176.600 -0.017 0.000 0.981 188 E CA 0.896 57.276 56.400 -0.033 0.000 0.948 188 E CB 1.500 31.214 29.700 0.023 0.000 0.934 188 E HN 0.620 nan 8.360 nan 0.000 0.459 189 K N 5.219 125.609 120.400 -0.017 0.000 2.074 189 K HA -0.240 4.080 4.320 0.000 0.000 0.209 189 K C 1.998 178.593 176.600 -0.008 0.000 1.048 189 K CA 2.149 58.429 56.287 -0.011 0.000 0.926 189 K CB -0.455 32.038 32.500 -0.013 0.000 0.713 189 K HN 0.548 nan 8.250 nan 0.000 0.444 190 K N -0.454 119.941 120.400 -0.008 0.000 2.000 190 K HA -0.164 4.156 4.320 0.000 0.000 0.218 190 K C 2.645 179.226 176.600 -0.032 0.000 1.053 190 K CA 2.331 58.608 56.287 -0.016 0.000 0.946 190 K CB -1.153 31.343 32.500 -0.007 0.000 0.723 190 K HN 0.353 nan 8.250 nan 0.000 0.446 191 L N 1.188 122.400 121.223 -0.019 0.000 2.043 191 L HA -0.192 4.148 4.340 0.000 0.000 0.212 191 L C 2.405 179.236 176.870 -0.065 0.000 1.075 191 L CA 2.107 56.926 54.840 -0.034 0.000 0.752 191 L CB -1.488 40.583 42.059 0.019 0.000 0.891 191 L HN 0.262 nan 8.230 nan 0.000 0.432 192 I N -1.335 119.242 120.570 0.010 0.000 2.286 192 I HA -0.349 3.821 4.170 0.000 0.000 0.248 192 I C 2.807 178.904 176.117 -0.033 0.000 1.115 192 I CA 1.774 63.118 61.300 0.073 0.000 1.392 192 I CB -0.479 37.589 38.000 0.113 0.000 1.065 192 I HN 0.572 nan 8.210 nan 0.000 0.418 193 Q N 0.700 120.470 119.800 -0.049 0.000 2.030 193 Q HA -0.198 4.143 4.340 0.000 0.000 0.204 193 Q C 2.282 178.207 176.000 -0.125 0.000 0.986 193 Q CA 2.386 58.152 55.803 -0.062 0.000 0.843 193 Q CB -0.070 28.641 28.738 -0.046 0.000 0.904 193 Q HN 0.580 nan 8.270 nan 0.000 0.420 194 S N -0.361 115.238 115.700 -0.168 0.000 2.607 194 S HA 0.018 4.488 4.470 0.000 0.000 0.224 194 S C 0.224 174.589 174.600 -0.392 0.000 0.969 194 S CA 0.495 58.568 58.200 -0.212 0.000 0.927 194 S CB -0.158 62.946 63.200 -0.162 0.000 0.772 194 S HN 0.447 nan 8.310 nan 0.000 0.533 195 N N 1.311 119.636 118.700 -0.625 0.000 2.776 195 N HA -0.149 4.591 4.740 0.000 0.000 0.249 195 N C -0.741 173.855 175.510 -1.523 0.000 1.111 195 N CA 0.345 52.511 53.050 -1.472 0.000 0.711 195 N CB -1.387 36.516 38.487 -0.973 0.000 1.065 195 N HN 0.387 nan 8.380 nan 0.000 0.556 196 N N 0.593 118.837 118.700 -0.759 0.000 3.027 196 N HA 0.009 4.749 4.740 0.000 0.000 0.309 196 N C 0.719 176.140 175.510 -0.148 0.000 1.222 196 N CA 0.164 52.985 53.050 -0.382 0.000 1.187 196 N CB -0.402 37.981 38.487 -0.174 0.000 1.458 196 N HN 0.403 nan 8.380 nan 0.000 0.535 197 W N 0.440 121.748 121.300 0.013 0.000 2.350 197 W HA -0.127 4.533 4.660 0.000 0.000 0.289 197 W C 1.600 178.132 176.519 0.023 0.000 1.215 197 W CA -0.284 57.071 57.345 0.017 0.000 1.236 197 W CB 0.189 29.656 29.460 0.012 0.000 1.130 197 W HN 0.274 nan 8.180 nan 0.000 0.541 198 D N 0.492 121.015 120.400 0.205 0.000 2.097 198 D HA -0.183 4.457 4.640 0.000 0.000 0.197 198 D C 1.814 178.181 176.300 0.112 0.000 0.984 198 D CA 1.695 55.776 54.000 0.135 0.000 0.826 198 D CB -0.439 40.411 40.800 0.084 0.000 0.973 198 D HN 0.204 nan 8.370 nan 0.000 0.460 199 E N 1.120 121.373 120.200 0.089 0.000 2.077 199 E HA -0.109 4.241 4.350 0.000 0.000 0.193 199 E C 2.209 178.880 176.600 0.117 0.000 0.989 199 E CA 0.660 57.111 56.400 0.085 0.000 0.800 199 E CB -0.368 29.367 29.700 0.058 0.000 0.746 199 E HN 0.231 nan 8.360 nan 0.000 0.452 200 I N 0.213 120.871 120.570 0.146 0.000 2.208 200 I HA -0.217 3.953 4.170 0.000 0.000 0.245 200 I C 2.318 178.529 176.117 0.157 0.000 1.097 200 I CA 1.344 62.747 61.300 0.172 0.000 1.363 200 I CB -0.529 37.608 38.000 0.228 0.000 1.051 200 I HN 0.325 nan 8.210 nan 0.000 0.413 201 G N 0.221 109.110 108.800 0.149 0.000 2.432 201 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 201 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 201 G C 1.760 176.710 174.900 0.082 0.000 1.135 201 G CA 0.561 45.725 45.100 0.106 0.000 0.767 201 G HN 0.304 nan 8.290 nan 0.000 0.550 202 R N -0.078 120.477 120.500 0.091 0.000 2.062 202 R HA 0.108 4.448 4.340 0.000 0.000 0.231 202 R C 2.489 178.842 176.300 0.088 0.000 1.136 202 R CA 0.900 57.048 56.100 0.079 0.000 0.948 202 R CB -0.374 29.974 30.300 0.081 0.000 0.845 202 R HN 0.371 nan 8.270 nan 0.000 0.430 203 L N 0.478 121.774 121.223 0.122 0.000 2.131 203 L HA -0.142 4.198 4.340 0.000 0.000 0.210 203 L C 2.423 179.333 176.870 0.066 0.000 1.092 203 L CA 0.726 55.662 54.840 0.161 0.000 0.759 203 L CB -0.280 41.921 42.059 0.237 0.000 0.903 203 L HN 0.095 nan 8.230 nan 0.000 0.435 204 V N -0.242 119.684 119.914 0.019 0.000 2.307 204 V HA -0.247 3.873 4.120 0.000 0.000 0.245 204 V C 2.630 178.649 176.094 -0.124 0.000 1.045 204 V CA 1.648 63.863 62.300 -0.143 0.000 1.024 204 V CB -0.536 31.257 31.823 -0.050 0.000 0.651 204 V HN 0.394 nan 8.190 nan 0.000 0.449 205 R N -0.231 120.249 120.500 -0.034 0.000 2.091 205 R HA -0.237 4.103 4.340 0.000 0.000 0.238 205 R C 2.384 178.679 176.300 -0.009 0.000 1.136 205 R CA 1.913 58.002 56.100 -0.019 0.000 0.959 205 R CB -0.338 29.968 30.300 0.010 0.000 0.856 205 R HN 0.672 nan 8.270 nan 0.000 0.437 206 E N 0.455 120.669 120.200 0.022 0.000 2.077 206 E HA -0.182 4.168 4.350 0.000 0.000 0.193 206 E C 1.922 178.556 176.600 0.056 0.000 0.989 206 E CA 1.352 57.786 56.400 0.058 0.000 0.800 206 E CB 0.020 29.788 29.700 0.114 0.000 0.746 206 E HN 0.170 nan 8.360 nan 0.000 0.452 207 V N 0.613 120.537 119.914 0.017 0.000 2.453 207 V HA -0.162 3.958 4.120 0.000 0.000 0.247 207 V C 2.152 178.223 176.094 -0.038 0.000 1.048 207 V CA 1.368 63.683 62.300 0.025 0.000 1.049 207 V CB -0.258 31.523 31.823 -0.071 0.000 0.672 207 V HN 0.340 nan 8.190 nan 0.000 0.457 208 I N 0.369 120.879 120.570 -0.100 0.000 2.264 208 I HA -0.211 3.959 4.170 0.000 0.000 0.248 208 I C 2.248 178.348 176.117 -0.028 0.000 1.111 208 I CA 1.893 63.147 61.300 -0.076 0.000 1.382 208 I CB -0.437 37.512 38.000 -0.085 0.000 1.060 208 I HN 0.371 nan 8.210 nan 0.000 0.418 209 D N 0.880 121.274 120.400 -0.010 0.000 2.103 209 D HA -0.134 4.506 4.640 0.000 0.000 0.199 209 D C 2.406 178.716 176.300 0.016 0.000 0.978 209 D CA 1.858 55.861 54.000 0.005 0.000 0.829 209 D CB -0.423 40.386 40.800 0.014 0.000 0.981 209 D HN 0.387 nan 8.370 nan 0.000 0.464 210 I N 0.980 121.568 120.570 0.030 0.000 2.286 210 I HA -0.167 4.003 4.170 0.000 0.000 0.248 210 I C 2.595 178.731 176.117 0.032 0.000 1.115 210 I CA 1.147 62.470 61.300 0.038 0.000 1.392 210 I CB -1.217 36.818 38.000 0.059 0.000 1.065 210 I HN -0.017 nan 8.210 nan 0.000 0.418 211 I N 0.938 121.524 120.570 0.027 0.000 2.226 211 I HA -0.250 3.920 4.170 0.000 0.000 0.245 211 I C 3.126 179.250 176.117 0.011 0.000 1.100 211 I CA 2.019 63.332 61.300 0.022 0.000 1.374 211 I CB -0.539 37.467 38.000 0.010 0.000 1.057 211 I HN 0.520 nan 8.210 nan 0.000 0.413 212 K N 1.083 121.485 120.400 0.004 0.000 2.103 212 K HA 0.011 4.331 4.320 0.000 0.000 0.204 212 K C 1.352 177.955 176.600 0.006 0.000 1.052 212 K CA 1.419 57.707 56.287 0.001 0.000 0.945 212 K CB -1.388 31.110 32.500 -0.004 0.000 0.722 212 K HN 0.518 nan 8.250 nan 0.000 0.443 213 E N 0.000 120.206 120.200 0.010 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.407 56.400 0.012 0.000 0.976 213 E CB 0.000 29.709 29.700 0.015 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440