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 1mty_1_G DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAHVN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.846 176.870 -0.040 0.000 1.165 4 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 4 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 5 G N -1.413 107.351 108.800 -0.060 0.000 2.343 5 G HA2 0.197 nan 3.960 nan 0.000 0.298 5 G HA3 0.197 nan 3.960 nan 0.000 0.298 5 G C -1.456 173.361 174.900 -0.137 0.000 1.644 5 G CA -0.333 44.719 45.100 -0.081 0.000 0.958 5 G HN -0.032 8.221 8.290 -0.062 0.000 0.702 6 I N -0.221 120.233 120.570 -0.194 0.000 2.233 6 I HA -0.046 nan 4.170 nan 0.000 0.243 6 I C 0.762 176.606 176.117 -0.455 0.000 1.093 6 I CA 1.614 62.706 61.300 -0.346 0.000 1.380 6 I CB 0.325 38.036 38.000 -0.483 0.000 1.067 6 I HN 0.231 8.348 8.210 -0.155 0.000 0.413 7 H N -2.555 116.410 119.070 -0.175 0.000 2.595 7 H HA 0.145 nan 4.556 nan 0.000 0.265 7 H C -0.704 174.411 175.328 -0.355 0.000 0.953 7 H CA 0.408 56.297 56.048 -0.264 0.000 1.197 7 H CB 0.578 30.237 29.762 -0.172 0.000 1.438 7 H HN -0.109 8.053 8.280 -0.197 0.000 0.531 8 S N -1.278 114.326 115.700 -0.160 0.000 2.575 8 S HA 0.163 nan 4.470 nan 0.000 0.278 8 S C -1.820 172.702 174.600 -0.130 0.000 1.139 8 S CA -1.085 57.009 58.200 -0.177 0.000 0.954 8 S CB 1.321 64.467 63.200 -0.090 0.000 1.054 8 S HN -0.391 7.849 8.310 -0.116 0.000 0.483 9 N N 1.438 120.066 118.700 -0.120 0.000 3.185 9 N HA 0.018 nan 4.740 nan 0.000 0.238 9 N C -0.707 174.793 175.510 -0.017 0.000 1.451 9 N CA -0.536 52.476 53.050 -0.063 0.000 0.888 9 N CB 1.319 39.765 38.487 -0.070 0.000 1.413 9 N HN -0.334 7.959 8.380 -0.146 0.000 0.511 10 D N -0.877 119.529 120.400 0.009 0.000 2.149 10 D HA -0.297 nan 4.640 nan 0.000 0.198 10 D C 1.993 178.341 176.300 0.079 0.000 0.990 10 D CA 4.078 58.100 54.000 0.038 0.000 0.839 10 D CB -0.478 40.343 40.800 0.034 0.000 0.948 10 D HN 0.516 8.886 8.370 0.001 0.000 0.460 11 T N 3.012 117.622 114.554 0.093 0.000 2.674 11 T HA -0.258 nan 4.350 nan 0.000 0.265 11 T C 2.180 177.044 174.700 0.273 0.000 1.039 11 T CA 4.310 66.522 62.100 0.187 0.000 1.150 11 T CB -0.449 68.510 68.868 0.152 0.000 0.864 11 T HN -0.538 7.793 8.240 0.057 -0.057 0.427 12 R N 0.694 121.284 120.500 0.150 0.000 2.091 12 R HA -0.420 nan 4.340 nan 0.000 0.238 12 R C 2.209 178.672 176.300 0.271 0.000 1.136 12 R CA 3.733 59.947 56.100 0.190 0.000 0.959 12 R CB -0.235 29.941 30.300 -0.206 0.000 0.856 12 R HN 0.156 8.857 8.270 0.051 -0.401 0.437 13 D N -0.293 120.198 120.400 0.153 0.000 2.097 13 D HA -0.241 nan 4.640 nan 0.000 0.195 13 D C 2.072 178.462 176.300 0.151 0.000 0.989 13 D CA 3.188 57.272 54.000 0.138 0.000 0.827 13 D CB -0.599 40.247 40.800 0.077 0.000 0.966 13 D HN -0.132 8.283 8.370 0.091 0.009 0.456 14 A N -0.411 122.491 122.820 0.137 0.000 1.908 14 A HA -0.255 nan 4.320 nan 0.000 0.218 14 A C 2.234 179.822 177.584 0.007 0.000 1.181 14 A CA 2.972 55.039 52.037 0.050 0.000 0.627 14 A CB -0.668 18.340 19.000 0.014 0.000 0.818 14 A HN 0.133 8.370 8.150 0.145 0.000 0.445 15 W N -2.659 118.710 121.300 0.116 0.000 2.418 15 W HA -0.311 nan 4.660 nan 0.000 0.292 15 W C 2.051 178.623 176.519 0.088 0.000 1.213 15 W CA 4.562 61.974 57.345 0.112 0.000 1.283 15 W CB -0.010 29.531 29.460 0.136 0.000 1.119 15 W HN -0.358 8.087 8.180 0.452 0.007 0.542 16 V N 0.077 120.178 119.914 0.311 0.000 2.295 16 V HA -0.652 nan 4.120 nan 0.000 0.246 16 V C 1.814 177.967 176.094 0.098 0.000 1.049 16 V CA 4.908 67.323 62.300 0.192 0.000 1.024 16 V CB -0.954 30.998 31.823 0.215 0.000 0.648 16 V HN 0.198 8.604 8.190 0.360 0.000 0.447 17 N N -1.534 117.224 118.700 0.095 0.000 2.120 17 N HA -0.341 nan 4.740 nan 0.000 0.188 17 N C 1.768 177.362 175.510 0.140 0.000 1.024 17 N CA 3.233 56.336 53.050 0.089 0.000 0.852 17 N CB -0.000 38.551 38.487 0.108 0.000 1.003 17 N HN -0.211 8.238 8.380 0.116 0.000 0.424 18 K N 0.084 120.522 120.400 0.064 0.000 2.009 18 K HA -0.288 nan 4.320 nan 0.000 0.210 18 K C 2.853 179.501 176.600 0.080 0.000 1.049 18 K CA 3.202 59.508 56.287 0.031 0.000 0.929 18 K CB -0.080 32.248 32.500 -0.287 0.000 0.714 18 K HN -0.329 7.858 8.250 0.004 0.066 0.440 19 I N -0.346 120.260 120.570 0.061 0.000 2.286 19 I HA -0.442 nan 4.170 nan 0.000 0.248 19 I C 1.691 177.781 176.117 -0.044 0.000 1.115 19 I CA 3.337 64.658 61.300 0.035 0.000 1.392 19 I CB -0.189 37.833 38.000 0.035 0.000 1.065 19 I HN 0.216 8.478 8.210 0.087 0.000 0.418 20 A N -1.496 121.254 122.820 -0.116 0.000 2.131 20 A HA -0.262 nan 4.320 nan 0.000 0.220 20 A C 1.067 178.390 177.584 -0.435 0.000 1.158 20 A CA 2.524 54.401 52.037 -0.267 0.000 0.665 20 A CB -0.819 17.987 19.000 -0.323 0.000 0.795 20 A HN -0.098 7.913 8.150 -0.067 0.099 0.460 21 H N -4.170 114.889 119.070 -0.018 0.000 2.548 21 H HA 0.050 nan 4.556 nan 0.000 0.265 21 H C -0.054 175.267 175.328 -0.013 0.000 0.969 21 H CA 1.307 57.344 56.048 -0.018 0.000 1.155 21 H CB 0.475 30.222 29.762 -0.026 0.000 1.394 21 H HN -0.576 7.449 8.280 -0.111 0.188 0.570 22 V N -2.422 117.506 119.914 0.023 0.000 2.488 22 V HA 0.064 nan 4.120 nan 0.000 0.277 22 V C -0.150 175.941 176.094 -0.005 0.000 1.046 22 V CA -0.212 62.100 62.300 0.020 0.000 0.986 22 V CB -0.720 31.113 31.823 0.016 0.000 0.989 22 V HN -0.295 7.731 8.190 -0.014 0.155 0.475 23 N N 4.456 123.160 118.700 0.007 0.000 2.273 23 N HA 0.205 nan 4.740 nan 0.000 0.192 23 N C -0.970 174.538 175.510 -0.002 0.000 1.132 23 N CA 0.732 53.781 53.050 -0.002 0.000 0.887 23 N CB 1.619 40.112 38.487 0.009 0.000 1.048 23 N HN 0.552 8.944 8.380 0.021 0.000 0.490 24 T N -3.435 111.121 114.554 0.004 0.000 2.912 24 T HA 0.228 nan 4.350 nan 0.000 0.288 24 T C 0.448 175.143 174.700 -0.009 0.000 1.030 24 T CA -1.683 60.420 62.100 0.006 0.000 1.020 24 T CB 3.292 72.175 68.868 0.024 0.000 1.056 24 T HN -0.713 7.534 8.240 0.010 0.000 0.480 25 L N 1.810 123.021 121.223 -0.020 0.000 2.042 25 L HA -0.299 nan 4.340 nan 0.000 0.210 25 L C 1.414 178.253 176.870 -0.051 0.000 1.076 25 L CA 3.756 58.557 54.840 -0.066 0.000 0.749 25 L CB -0.348 41.664 42.059 -0.078 0.000 0.893 25 L HN 0.673 8.900 8.230 -0.005 0.000 0.432 26 E N -1.518 118.690 120.200 0.013 0.000 2.051 26 E HA -0.305 nan 4.350 nan 0.000 0.192 26 E C 2.888 179.535 176.600 0.079 0.000 0.991 26 E CA 3.146 59.585 56.400 0.064 0.000 0.799 26 E CB -0.928 28.835 29.700 0.105 0.000 0.748 26 E HN 0.362 8.739 8.360 0.029 0.000 0.449 27 K N -1.193 119.241 120.400 0.057 0.000 2.057 27 K HA -0.204 nan 4.320 nan 0.000 0.206 27 K C 2.388 179.021 176.600 0.056 0.000 1.050 27 K CA 2.182 58.507 56.287 0.063 0.000 0.935 27 K CB -0.487 32.042 32.500 0.050 0.000 0.715 27 K HN -0.369 7.907 8.250 0.044 0.000 0.439 28 A N -1.076 121.754 122.820 0.017 0.000 1.877 28 A HA -0.197 nan 4.320 nan 0.000 0.216 28 A C 2.112 179.687 177.584 -0.014 0.000 1.186 28 A CA 3.005 55.039 52.037 -0.006 0.000 0.620 28 A CB -0.865 18.105 19.000 -0.049 0.000 0.822 28 A HN 0.053 8.205 8.150 0.004 0.000 0.443 29 A N -1.907 120.875 122.820 -0.064 0.000 1.902 29 A HA -0.327 nan 4.320 nan 0.000 0.217 29 A C 2.213 179.881 177.584 0.140 0.000 1.181 29 A CA 3.098 55.053 52.037 -0.137 0.000 0.623 29 A CB -0.837 17.840 19.000 -0.540 0.000 0.818 29 A HN 0.417 8.521 8.150 -0.077 0.000 0.443 30 E N -1.242 119.106 120.200 0.247 0.000 2.058 30 E HA -0.448 nan 4.350 nan 0.000 0.194 30 E C 2.211 178.925 176.600 0.190 0.000 0.997 30 E CA 3.028 59.594 56.400 0.276 0.000 0.801 30 E CB -0.163 29.656 29.700 0.200 0.000 0.746 30 E HN -0.358 8.112 8.360 0.183 0.000 0.450 31 M N 0.111 119.806 119.600 0.158 0.000 2.117 31 M HA -0.333 nan 4.480 nan 0.000 0.262 31 M C 2.088 178.516 176.300 0.214 0.000 1.065 31 M CA 3.574 58.987 55.300 0.188 0.000 1.114 31 M CB 0.145 32.850 32.600 0.176 0.000 1.361 31 M HN -0.239 8.131 8.290 0.132 0.000 0.408 32 L N -0.521 120.782 121.223 0.134 0.000 2.046 32 L HA -0.361 nan 4.340 nan 0.000 0.208 32 L C 1.390 178.355 176.870 0.159 0.000 1.077 32 L CA 3.296 58.196 54.840 0.100 0.000 0.747 32 L CB -0.600 41.454 42.059 -0.009 0.000 0.896 32 L HN -0.008 8.205 8.230 0.097 0.075 0.432 33 K N -1.454 119.044 120.400 0.163 0.000 2.057 33 K HA -0.447 nan 4.320 nan 0.000 0.206 33 K C 2.242 178.903 176.600 0.102 0.000 1.050 33 K CA 3.433 59.796 56.287 0.127 0.000 0.935 33 K CB -0.187 32.406 32.500 0.155 0.000 0.715 33 K HN -0.192 8.173 8.250 0.193 0.000 0.439 34 Q N -1.016 118.862 119.800 0.131 0.000 2.119 34 Q HA -0.263 nan 4.340 nan 0.000 0.201 34 Q C 2.113 178.188 176.000 0.124 0.000 0.972 34 Q CA 2.332 58.195 55.803 0.099 0.000 0.847 34 Q CB -0.521 28.285 28.738 0.113 0.000 0.903 34 Q HN -0.341 8.023 8.270 0.156 0.000 0.433 35 F N 1.080 121.083 119.950 0.088 0.000 2.126 35 F HA -0.408 nan 4.527 nan 0.000 0.299 35 F C 1.547 177.383 175.800 0.061 0.000 1.096 35 F CA 3.859 61.940 58.000 0.134 0.000 1.255 35 F CB 0.182 39.242 39.000 0.099 0.000 0.997 35 F HN 0.030 8.552 8.300 0.369 0.000 0.479 36 R N -2.254 118.362 120.500 0.194 0.000 2.115 36 R HA -0.361 nan 4.340 nan 0.000 0.230 36 R C 2.778 179.040 176.300 -0.063 0.000 1.111 36 R CA 3.308 59.453 56.100 0.076 0.000 0.976 36 R CB -0.236 30.122 30.300 0.097 0.000 0.870 36 R HN -0.369 8.044 8.270 0.252 0.007 0.445 37 M N 0.063 119.619 119.600 -0.074 0.000 2.156 37 M HA -0.310 nan 4.480 nan 0.000 0.264 37 M C 1.944 178.108 176.300 -0.226 0.000 1.067 37 M CA 4.057 59.293 55.300 -0.108 0.000 1.131 37 M CB -0.001 32.553 32.600 -0.076 0.000 1.368 37 M HN -0.590 7.571 8.290 -0.026 0.113 0.416 38 D N -0.692 119.491 120.400 -0.362 0.000 2.149 38 D HA -0.192 nan 4.640 nan 0.000 0.201 38 D C 1.881 177.615 176.300 -0.943 0.000 0.972 38 D CA 3.529 57.122 54.000 -0.678 0.000 0.835 38 D CB 0.140 40.365 40.800 -0.959 0.000 0.966 38 D HN 0.180 8.383 8.370 -0.279 0.000 0.476 39 H N -6.795 111.942 119.070 -0.555 0.000 3.233 39 H HA 0.318 nan 4.556 nan 0.000 0.263 39 H C -1.089 173.689 175.328 -0.917 0.000 1.168 39 H CA -0.595 55.003 56.048 -0.751 0.000 1.159 39 H CB 1.951 31.125 29.762 -0.981 0.000 1.593 39 H HN -0.072 7.840 8.280 -0.614 0.000 0.580 40 T N -3.559 110.686 114.554 -0.516 0.000 2.924 40 T HA 0.249 nan 4.350 nan 0.000 0.291 40 T C -0.863 173.669 174.700 -0.280 0.000 1.045 40 T CA -1.839 59.990 62.100 -0.451 0.000 1.015 40 T CB 2.223 71.043 68.868 -0.080 0.000 1.103 40 T HN -0.711 7.308 8.240 -0.369 0.000 0.496 41 T N -3.510 110.925 114.554 -0.198 0.000 0.541 41 T HA -0.132 nan 4.350 nan 0.000 0.774 41 T C -0.707 173.861 174.700 -0.220 0.000 0.992 41 T CA 0.284 62.322 62.100 -0.103 0.000 4.077 41 T CB -1.545 67.351 68.868 0.048 0.000 2.303 41 T HN 0.100 8.231 8.240 -0.181 0.000 0.398 42 P HA 0.013 nan 4.420 nan 0.000 0.230 42 P C -0.794 176.211 177.300 -0.492 0.000 1.158 42 P CA 1.937 64.820 63.100 -0.360 0.000 0.769 42 P CB 0.236 31.610 31.700 -0.544 0.000 0.807 43 F N -3.084 116.854 119.950 -0.020 0.000 2.660 43 F HA 0.129 nan 4.527 nan 0.000 0.302 43 F C 0.064 175.807 175.800 -0.095 0.000 1.103 43 F CA -1.025 56.960 58.000 -0.025 0.000 1.340 43 F CB 0.109 39.107 39.000 -0.003 0.000 1.048 43 F HN -0.372 7.740 8.300 -0.203 0.067 0.551 44 R N -0.447 119.977 120.500 -0.125 0.000 2.698 44 R HA -0.192 nan 4.340 nan 0.000 0.266 44 R C 0.055 176.245 176.300 -0.184 0.000 1.026 44 R CA 0.118 56.065 56.100 -0.255 0.000 1.102 44 R CB 0.164 30.149 30.300 -0.526 0.000 0.978 44 R HN -0.502 7.466 8.270 -0.228 0.165 0.436 45 N N 2.619 121.198 118.700 -0.201 0.000 2.453 45 N HA -0.170 nan 4.740 nan 0.000 0.183 45 N C -0.091 175.352 175.510 -0.111 0.000 1.041 45 N CA 2.069 55.038 53.050 -0.135 0.000 0.900 45 N CB 0.418 38.808 38.487 -0.163 0.000 0.961 45 N HN 0.134 8.357 8.380 -0.262 0.000 0.443 46 S N -3.960 111.636 115.700 -0.175 0.000 2.552 46 S HA 0.145 nan 4.470 nan 0.000 0.272 46 S C -1.517 173.019 174.600 -0.107 0.000 1.150 46 S CA -0.828 57.337 58.200 -0.058 0.000 0.849 46 S CB 0.696 63.870 63.200 -0.044 0.000 1.113 46 S HN -0.608 7.475 8.310 -0.297 0.049 0.458 47 Y N 1.692 121.973 120.300 -0.033 0.000 2.555 47 Y HA 0.080 nan 4.550 nan 0.000 0.259 47 Y C 0.673 176.583 175.900 0.017 0.000 1.179 47 Y CA -0.348 57.736 58.100 -0.027 0.000 1.230 47 Y CB 0.324 38.766 38.460 -0.029 0.000 1.146 47 Y HN 0.567 8.993 8.280 0.243 0.000 0.526 48 E N 2.136 122.423 120.200 0.145 0.000 2.118 48 E HA -0.285 nan 4.350 nan 0.000 0.195 48 E C 0.398 177.059 176.600 0.101 0.000 0.992 48 E CA 2.930 59.406 56.400 0.125 0.000 0.804 48 E CB -0.587 29.191 29.700 0.130 0.000 0.741 48 E HN -0.201 8.158 8.360 0.125 0.076 0.458 49 L N -1.708 119.554 121.223 0.065 0.000 2.791 49 L HA 0.309 nan 4.340 nan 0.000 0.239 49 L C 0.315 177.259 176.870 0.124 0.000 1.203 49 L CA -1.196 53.650 54.840 0.010 0.000 1.002 49 L CB -0.543 41.362 42.059 -0.256 0.000 1.295 49 L HN -0.641 7.625 8.230 0.087 0.017 0.504 50 D N 2.086 122.578 120.400 0.154 0.000 2.157 50 D HA -0.342 nan 4.640 nan 0.000 0.191 50 D C 1.461 177.908 176.300 0.245 0.000 1.004 50 D CA 3.479 57.632 54.000 0.255 0.000 0.854 50 D CB 0.031 40.988 40.800 0.262 0.000 0.936 50 D HN -0.202 8.070 8.370 0.134 0.178 0.446 51 N N -3.816 114.959 118.700 0.126 0.000 2.494 51 N HA -0.060 nan 4.740 nan 0.000 0.182 51 N C 0.390 175.900 175.510 0.001 0.000 1.076 51 N CA 1.811 54.890 53.050 0.047 0.000 0.908 51 N CB 0.134 38.627 38.487 0.010 0.000 0.967 51 N HN 0.306 8.752 8.380 0.110 0.000 0.449 52 D N -1.346 119.074 120.400 0.033 0.000 2.498 52 D HA 0.281 nan 4.640 nan 0.000 0.223 52 D C 1.316 177.639 176.300 0.039 0.000 1.125 52 D CA 0.888 54.895 54.000 0.012 0.000 0.835 52 D CB 2.295 43.105 40.800 0.016 0.000 1.086 52 D HN -0.203 8.065 8.370 0.086 0.153 0.510 53 Y N 0.443 120.746 120.300 0.006 0.000 2.224 53 Y HA -0.379 nan 4.550 nan 0.000 0.289 53 Y C 0.571 176.557 175.900 0.144 0.000 1.146 53 Y CA 3.673 61.810 58.100 0.061 0.000 1.182 53 Y CB -0.807 37.606 38.460 -0.077 0.000 0.983 53 Y HN 0.201 8.614 8.280 0.222 0.000 0.524 54 L N -1.550 119.128 121.223 -0.908 0.000 2.012 54 L HA -0.451 nan 4.340 nan 0.000 0.210 54 L C 2.257 179.045 176.870 -0.137 0.000 1.073 54 L CA 2.888 57.390 54.840 -0.563 0.000 0.748 54 L CB -0.779 40.975 42.059 -0.508 0.000 0.891 54 L HN -0.250 7.297 8.230 -1.138 0.000 0.431 55 W N -0.633 120.533 121.300 -0.224 0.000 2.407 55 W HA -0.315 nan 4.660 nan 0.000 0.305 55 W C 1.785 178.217 176.519 -0.146 0.000 1.196 55 W CA 3.552 60.815 57.345 -0.137 0.000 1.311 55 W CB 0.207 29.615 29.460 -0.087 0.000 1.135 55 W HN -0.856 7.369 8.180 0.076 0.000 0.514 56 I N -1.550 119.093 120.570 0.121 0.000 2.226 56 I HA -0.721 nan 4.170 nan 0.000 0.245 56 I C 1.667 177.482 176.117 -0.503 0.000 1.100 56 I CA 4.293 65.495 61.300 -0.163 0.000 1.374 56 I CB -0.275 37.593 38.000 -0.221 0.000 1.057 56 I HN -0.055 8.297 8.210 0.237 0.000 0.413 57 E N 0.048 120.007 120.200 -0.402 0.000 2.058 57 E HA -0.469 nan 4.350 nan 0.000 0.194 57 E C 1.978 178.375 176.600 -0.339 0.000 0.997 57 E CA 3.592 59.750 56.400 -0.403 0.000 0.801 57 E CB -0.122 29.575 29.700 -0.004 0.000 0.746 57 E HN 0.192 8.344 8.360 -0.152 0.117 0.450 58 A N -0.855 121.778 122.820 -0.312 0.000 1.908 58 A HA -0.307 nan 4.320 nan 0.000 0.218 58 A C 2.445 179.796 177.584 -0.388 0.000 1.181 58 A CA 3.360 55.203 52.037 -0.323 0.000 0.627 58 A CB -0.873 17.921 19.000 -0.343 0.000 0.818 58 A HN -0.474 7.510 8.150 -0.276 0.000 0.445 59 K N -1.856 118.230 120.400 -0.524 0.000 2.097 59 K HA -0.249 nan 4.320 nan 0.000 0.205 59 K C 2.472 178.890 176.600 -0.303 0.000 1.050 59 K CA 2.547 58.553 56.287 -0.467 0.000 0.938 59 K CB -0.331 31.822 32.500 -0.579 0.000 0.718 59 K HN -0.571 7.220 8.250 -0.621 0.087 0.442 60 L N -0.364 120.668 121.223 -0.317 0.000 2.109 60 L HA -0.353 nan 4.340 nan 0.000 0.207 60 L C 1.790 178.539 176.870 -0.202 0.000 1.086 60 L CA 3.007 57.702 54.840 -0.242 0.000 0.760 60 L CB -0.121 41.740 42.059 -0.329 0.000 0.910 60 L HN 0.003 7.904 8.230 -0.403 0.088 0.437 61 E N -0.663 119.405 120.200 -0.220 0.000 2.085 61 E HA -0.471 nan 4.350 nan 0.000 0.194 61 E C 2.281 178.784 176.600 -0.161 0.000 0.994 61 E CA 3.797 60.089 56.400 -0.180 0.000 0.801 61 E CB -0.412 29.183 29.700 -0.176 0.000 0.743 61 E HN 0.327 8.456 8.360 -0.261 0.074 0.453 62 E N -0.754 119.342 120.200 -0.173 0.000 2.070 62 E HA -0.414 nan 4.350 nan 0.000 0.197 62 E C 2.299 178.825 176.600 -0.124 0.000 1.004 62 E CA 2.980 59.293 56.400 -0.146 0.000 0.805 62 E CB -0.268 29.332 29.700 -0.167 0.000 0.744 62 E HN -0.207 8.028 8.360 -0.208 0.000 0.451 63 K N -0.463 119.860 120.400 -0.128 0.000 2.026 63 K HA -0.250 nan 4.320 nan 0.000 0.208 63 K C 2.298 178.834 176.600 -0.106 0.000 1.048 63 K CA 2.773 58.996 56.287 -0.106 0.000 0.929 63 K CB -0.426 32.017 32.500 -0.095 0.000 0.713 63 K HN -0.694 7.468 8.250 -0.147 0.000 0.439 64 V N -0.358 119.481 119.914 -0.124 0.000 2.295 64 V HA -0.416 nan 4.120 nan 0.000 0.246 64 V C 1.938 177.943 176.094 -0.148 0.000 1.049 64 V CA 4.224 66.435 62.300 -0.148 0.000 1.024 64 V CB -1.020 30.699 31.823 -0.173 0.000 0.648 64 V HN -0.337 7.775 8.190 -0.131 0.000 0.447 65 A N -0.929 121.818 122.820 -0.122 0.000 1.865 65 A HA -0.360 nan 4.320 nan 0.000 0.217 65 A C 1.934 179.491 177.584 -0.044 0.000 1.191 65 A CA 3.708 55.703 52.037 -0.070 0.000 0.623 65 A CB -0.941 18.028 19.000 -0.053 0.000 0.826 65 A HN 0.219 8.293 8.150 -0.125 0.000 0.444 66 V N -0.619 119.255 119.914 -0.067 0.000 2.287 66 V HA -0.451 nan 4.120 nan 0.000 0.248 66 V C 2.148 178.199 176.094 -0.071 0.000 1.053 66 V CA 4.445 66.706 62.300 -0.066 0.000 1.027 66 V CB -0.708 31.073 31.823 -0.070 0.000 0.646 66 V HN -0.296 7.846 8.190 -0.080 0.000 0.447 67 L N -2.630 118.543 121.223 -0.084 0.000 2.141 67 L HA -0.450 nan 4.340 nan 0.000 0.209 67 L C 2.033 178.831 176.870 -0.120 0.000 1.094 67 L CA 3.066 57.854 54.840 -0.086 0.000 0.763 67 L CB -0.633 41.373 42.059 -0.088 0.000 0.908 67 L HN -0.294 7.882 8.230 -0.090 0.000 0.437 68 K N -0.302 119.992 120.400 -0.176 0.000 2.025 68 K HA -0.362 nan 4.320 nan 0.000 0.207 68 K C 1.973 178.501 176.600 -0.120 0.000 1.049 68 K CA 3.378 59.462 56.287 -0.337 0.000 0.933 68 K CB -0.035 32.210 32.500 -0.425 0.000 0.714 68 K HN 0.236 8.295 8.250 -0.151 0.100 0.438 69 A N -1.849 120.986 122.820 0.026 0.000 1.972 69 A HA -0.151 nan 4.320 nan 0.000 0.219 69 A C 2.153 179.693 177.584 -0.073 0.000 1.169 69 A CA 2.600 54.577 52.037 -0.099 0.000 0.635 69 A CB -0.740 18.097 19.000 -0.271 0.000 0.810 69 A HN -0.095 8.070 8.150 0.025 0.000 0.446 70 R N -2.667 117.807 120.500 -0.043 0.000 2.153 70 R HA -0.102 nan 4.340 nan 0.000 0.218 70 R C 1.497 177.824 176.300 0.045 0.000 1.072 70 R CA 1.732 57.823 56.100 -0.015 0.000 0.990 70 R CB 0.448 30.734 30.300 -0.024 0.000 0.889 70 R HN -0.322 7.805 8.270 -0.054 0.111 0.452 71 A N -1.399 121.472 122.820 0.086 0.000 1.997 71 A HA 0.030 nan 4.320 nan 0.000 0.212 71 A C 0.324 178.153 177.584 0.409 0.000 1.178 71 A CA 1.158 53.316 52.037 0.203 0.000 0.698 71 A CB 0.886 20.005 19.000 0.199 0.000 0.842 71 A HN -0.582 7.482 8.150 0.027 0.103 0.458 72 F N -1.659 118.339 119.950 0.079 0.000 2.375 72 F HA 0.061 nan 4.527 nan 0.000 0.333 72 F C -0.008 175.845 175.800 0.088 0.000 1.104 72 F CA -2.502 55.562 58.000 0.106 0.000 1.149 72 F CB 0.763 39.877 39.000 0.191 0.000 1.190 72 F HN -0.340 8.195 8.300 0.393 0.000 0.533 73 N N 2.955 121.770 118.700 0.192 0.000 2.347 73 N HA -0.018 nan 4.740 nan 0.000 0.253 73 N C 0.622 176.237 175.510 0.175 0.000 1.274 73 N CA -1.071 52.053 53.050 0.123 0.000 0.941 73 N CB 0.586 39.108 38.487 0.058 0.000 1.200 73 N HN 0.000 8.431 8.380 0.084 0.000 0.514 74 E N -1.158 119.117 120.200 0.125 0.000 2.085 74 E HA -0.328 nan 4.350 nan 0.000 0.194 74 E C 2.072 178.789 176.600 0.195 0.000 0.994 74 E CA 3.426 59.914 56.400 0.146 0.000 0.801 74 E CB -0.298 29.452 29.700 0.083 0.000 0.743 74 E HN 0.537 8.948 8.360 0.086 0.000 0.453 75 V N 0.698 120.712 119.914 0.166 0.000 2.358 75 V HA -0.322 nan 4.120 nan 0.000 0.246 75 V C 2.168 178.402 176.094 0.232 0.000 1.047 75 V CA 3.474 65.904 62.300 0.216 0.000 1.035 75 V CB -0.759 31.166 31.823 0.169 0.000 0.658 75 V HN -0.121 8.194 8.190 0.127 -0.049 0.452 76 D N 0.208 120.698 120.400 0.151 0.000 2.144 76 D HA -0.230 nan 4.640 nan 0.000 0.200 76 D C 2.335 178.815 176.300 0.299 0.000 0.978 76 D CA 3.000 57.050 54.000 0.083 0.000 0.833 76 D CB -0.464 40.172 40.800 -0.273 0.000 0.961 76 D HN 0.221 9.051 8.370 0.118 -0.390 0.470 77 F N 0.694 120.812 119.950 0.280 0.000 2.216 77 F HA -0.361 nan 4.527 nan 0.000 0.300 77 F C 0.674 176.544 175.800 0.118 0.000 1.085 77 F CA 3.457 61.615 58.000 0.263 0.000 1.326 77 F CB 0.371 39.458 39.000 0.145 0.000 1.027 77 F HN -0.178 8.398 8.300 0.460 0.000 0.497 78 R N -4.956 115.607 120.500 0.106 0.000 2.173 78 R HA -0.170 nan 4.340 nan 0.000 0.208 78 R C 0.858 176.990 176.300 -0.280 0.000 1.035 78 R CA 2.333 58.345 56.100 -0.147 0.000 1.004 78 R CB 0.469 30.607 30.300 -0.270 0.000 0.917 78 R HN -0.686 7.593 8.270 0.204 0.114 0.462 79 H N -5.726 113.434 119.070 0.151 0.000 2.986 79 H HA 0.249 nan 4.556 nan 0.000 0.267 79 H C -0.686 174.600 175.328 -0.071 0.000 1.072 79 H CA 0.418 56.513 56.048 0.079 0.000 1.202 79 H CB 1.701 31.511 29.762 0.080 0.000 1.535 79 H HN -0.187 8.036 8.280 0.077 0.104 0.522 80 K N -0.508 119.943 120.400 0.085 0.000 2.221 80 K HA 0.638 nan 4.320 nan 0.000 0.243 80 K C -0.918 175.767 176.600 0.142 0.000 0.968 80 K CA -1.545 54.786 56.287 0.073 0.000 0.846 80 K CB 3.300 35.811 32.500 0.020 0.000 1.141 80 K HN -0.155 8.065 8.250 0.117 0.100 0.434 81 T N -4.257 110.386 114.554 0.148 0.000 2.816 81 T HA 0.420 nan 4.350 nan 0.000 0.282 81 T C 1.414 176.228 174.700 0.190 0.000 0.993 81 T CA -1.816 60.374 62.100 0.150 0.000 0.994 81 T CB 1.356 70.379 68.868 0.260 0.000 1.025 81 T HN 0.284 8.599 8.240 0.124 0.000 0.529 82 A N 2.004 124.774 122.820 -0.082 0.000 2.076 82 A HA -0.129 nan 4.320 nan 0.000 0.220 82 A C 0.342 177.807 177.584 -0.198 0.000 1.160 82 A CA 2.496 54.356 52.037 -0.294 0.000 0.653 82 A CB -0.324 18.325 19.000 -0.585 0.000 0.801 82 A HN 0.383 8.330 8.150 -0.143 0.118 0.455 83 F N -3.448 116.597 119.950 0.159 0.000 2.765 83 F HA -0.044 nan 4.527 nan 0.000 0.302 83 F C 0.826 176.714 175.800 0.146 0.000 1.111 83 F CA -0.842 57.238 58.000 0.134 0.000 1.359 83 F CB 0.314 39.364 39.000 0.085 0.000 1.097 83 F HN -0.813 7.459 8.300 0.036 0.050 0.577 84 G N -1.236 107.741 108.800 0.296 0.000 2.176 84 G HA2 -0.446 nan 3.960 nan 0.000 0.253 84 G HA3 -0.446 nan 3.960 nan 0.000 0.253 84 G C -0.671 174.294 174.900 0.109 0.000 0.979 84 G CA 0.083 45.271 45.100 0.147 0.000 0.641 84 G HN -0.022 8.281 8.290 0.336 0.188 0.530 85 E N -0.119 120.182 120.200 0.167 0.000 2.374 85 E HA 0.003 nan 4.350 nan 0.000 0.260 85 E C -1.741 174.885 176.600 0.043 0.000 1.101 85 E CA -0.935 55.533 56.400 0.113 0.000 0.907 85 E CB 0.983 30.787 29.700 0.173 0.000 1.014 85 E HN -0.639 7.814 8.360 0.253 0.059 0.427 86 D N 0.337 120.733 120.400 -0.007 0.000 2.325 86 D HA 0.064 nan 4.640 nan 0.000 0.251 86 D C -0.011 176.204 176.300 -0.142 0.000 1.196 86 D CA -0.296 53.664 54.000 -0.067 0.000 0.866 86 D CB 0.570 41.332 40.800 -0.063 0.000 1.101 86 D HN 0.066 8.438 8.370 0.003 0.000 0.476 87 A N 7.496 130.159 122.820 -0.261 0.000 1.908 87 A HA -0.300 nan 4.320 nan 0.000 0.218 87 A C 1.436 178.702 177.584 -0.530 0.000 1.181 87 A CA 4.036 55.800 52.037 -0.455 0.000 0.627 87 A CB -0.028 18.540 19.000 -0.721 0.000 0.818 87 A HN 0.543 8.560 8.150 -0.221 0.000 0.445 88 K N -2.119 117.931 120.400 -0.584 0.000 2.097 88 K HA -0.315 nan 4.320 nan 0.000 0.206 88 K C 2.134 178.682 176.600 -0.086 0.000 1.049 88 K CA 3.238 59.408 56.287 -0.195 0.000 0.933 88 K CB -0.363 32.142 32.500 0.009 0.000 0.717 88 K HN 0.183 8.069 8.250 -0.605 0.000 0.442 89 S N 0.652 116.292 115.700 -0.101 0.000 2.368 89 S HA -0.315 nan 4.470 nan 0.000 0.225 89 S C 2.178 176.738 174.600 -0.065 0.000 1.030 89 S CA 3.408 61.572 58.200 -0.060 0.000 0.999 89 S CB -0.023 63.149 63.200 -0.048 0.000 0.844 89 S HN -0.368 8.120 8.310 -0.131 -0.257 0.459 90 V N 2.640 122.492 119.914 -0.103 0.000 2.295 90 V HA -0.322 nan 4.120 nan 0.000 0.246 90 V C 1.987 178.024 176.094 -0.096 0.000 1.049 90 V CA 4.160 66.379 62.300 -0.134 0.000 1.024 90 V CB -0.793 30.838 31.823 -0.320 0.000 0.648 90 V HN -0.317 7.796 8.190 -0.127 0.000 0.447 91 L N -0.202 120.983 121.223 -0.063 0.000 1.989 91 L HA -0.420 nan 4.340 nan 0.000 0.211 91 L C 1.431 178.245 176.870 -0.093 0.000 1.071 91 L CA 3.692 58.508 54.840 -0.041 0.000 0.749 91 L CB -0.617 41.493 42.059 0.086 0.000 0.890 91 L HN 0.298 8.477 8.230 -0.085 0.000 0.431 92 D N -1.765 118.604 120.400 -0.051 0.000 2.117 92 D HA -0.254 nan 4.640 nan 0.000 0.198 92 D C 2.870 179.131 176.300 -0.064 0.000 0.982 92 D CA 3.546 57.514 54.000 -0.052 0.000 0.828 92 D CB -0.702 40.083 40.800 -0.025 0.000 0.967 92 D HN 0.327 8.679 8.370 -0.030 0.000 0.464 93 G N -0.539 108.229 108.800 -0.054 0.000 2.418 93 G HA2 -0.324 nan 3.960 nan 0.000 0.217 93 G HA3 -0.324 nan 3.960 nan 0.000 0.217 93 G C 1.207 176.075 174.900 -0.053 0.000 1.158 93 G CA 2.307 47.383 45.100 -0.040 0.000 0.771 93 G HN 0.129 8.389 8.290 -0.051 0.000 0.545 94 T N 5.187 119.689 114.554 -0.087 0.000 2.777 94 T HA -0.247 nan 4.350 nan 0.000 0.266 94 T C 2.168 176.761 174.700 -0.179 0.000 1.040 94 T CA 4.838 66.861 62.100 -0.128 0.000 1.141 94 T CB -0.412 68.304 68.868 -0.253 0.000 0.868 94 T HN -0.153 8.031 8.240 -0.094 0.000 0.444 95 V N 1.435 121.228 119.914 -0.202 0.000 2.407 95 V HA -0.383 nan 4.120 nan 0.000 0.248 95 V C 1.544 177.570 176.094 -0.112 0.000 1.055 95 V CA 4.308 66.499 62.300 -0.181 0.000 1.049 95 V CB -1.212 30.512 31.823 -0.165 0.000 0.662 95 V HN -0.106 7.962 8.190 -0.202 0.000 0.455 96 A N -1.006 121.764 122.820 -0.083 0.000 1.898 96 A HA -0.335 nan 4.320 nan 0.000 0.216 96 A C 1.936 179.492 177.584 -0.046 0.000 1.181 96 A CA 3.433 55.437 52.037 -0.055 0.000 0.620 96 A CB -0.701 18.275 19.000 -0.039 0.000 0.819 96 A HN -0.029 7.982 8.150 -0.084 0.088 0.442 97 K N -1.523 118.850 120.400 -0.045 0.000 2.002 97 K HA -0.385 nan 4.320 nan 0.000 0.209 97 K C 2.372 178.952 176.600 -0.034 0.000 1.048 97 K CA 2.804 59.075 56.287 -0.028 0.000 0.930 97 K CB -0.047 32.445 32.500 -0.014 0.000 0.714 97 K HN -0.424 7.723 8.250 -0.052 0.071 0.438 98 M N -1.345 118.218 119.600 -0.061 0.000 2.108 98 M HA -0.333 nan 4.480 nan 0.000 0.261 98 M C 2.414 178.682 176.300 -0.053 0.000 1.066 98 M CA 2.672 57.933 55.300 -0.065 0.000 1.107 98 M CB -0.156 32.371 32.600 -0.122 0.000 1.356 98 M HN 0.263 8.503 8.290 -0.085 0.000 0.406 99 N N -0.982 117.683 118.700 -0.058 0.000 2.396 99 N HA -0.164 nan 4.740 nan 0.000 0.180 99 N C 0.452 175.945 175.510 -0.029 0.000 1.028 99 N CA 2.383 55.406 53.050 -0.045 0.000 0.893 99 N CB -0.402 38.056 38.487 -0.049 0.000 0.967 99 N HN 0.114 8.448 8.380 -0.069 0.005 0.440 100 A N -3.108 119.698 122.820 -0.024 0.000 2.218 100 A HA 0.050 nan 4.320 nan 0.000 0.209 100 A C -0.255 177.327 177.584 -0.004 0.000 1.168 100 A CA -0.398 51.631 52.037 -0.012 0.000 0.804 100 A CB -0.195 18.799 19.000 -0.010 0.000 0.834 100 A HN -0.865 7.112 8.150 -0.029 0.155 0.482 101 A N -0.232 122.584 122.820 -0.005 0.000 2.566 101 A HA -0.180 nan 4.320 nan 0.000 0.245 101 A C 0.579 178.170 177.584 0.012 0.000 1.056 101 A CA 0.492 52.533 52.037 0.007 0.000 0.757 101 A CB 0.082 19.084 19.000 0.004 0.000 0.979 101 A HN -0.639 7.310 8.150 -0.014 0.192 0.508 102 K N 4.131 124.546 120.400 0.026 0.000 2.288 102 K HA -0.136 nan 4.320 nan 0.000 0.201 102 K C -0.768 175.856 176.600 0.041 0.000 1.048 102 K CA 0.932 57.238 56.287 0.032 0.000 0.956 102 K CB -0.156 32.367 32.500 0.039 0.000 0.746 102 K HN 0.246 8.824 8.250 0.032 -0.308 0.461 103 D N -4.883 115.546 120.400 0.048 0.000 2.713 103 D HA 0.128 nan 4.640 nan 0.000 0.306 103 D C -0.359 175.928 176.300 -0.023 0.000 1.299 103 D CA -1.421 52.602 54.000 0.038 0.000 0.823 103 D CB 1.676 42.556 40.800 0.134 0.000 1.353 103 D HN -0.848 7.512 8.370 0.048 0.038 0.447 104 K N -0.837 119.467 120.400 -0.159 0.000 2.209 104 K HA -0.206 nan 4.320 nan 0.000 0.204 104 K C 1.592 178.002 176.600 -0.317 0.000 1.048 104 K CA 2.793 58.899 56.287 -0.301 0.000 0.940 104 K CB -0.596 31.608 32.500 -0.493 0.000 0.729 104 K HN 0.347 8.499 8.250 -0.164 0.000 0.451 105 W N -0.610 120.701 121.300 0.019 0.000 2.409 105 W HA -0.267 nan 4.660 nan 0.000 0.299 105 W C 2.308 178.827 176.519 0.000 0.000 1.203 105 W CA 2.736 60.090 57.345 0.016 0.000 1.298 105 W CB -0.180 29.285 29.460 0.009 0.000 1.127 105 W HN -0.791 7.388 8.180 -0.162 -0.096 0.528 106 E N -0.498 119.819 120.200 0.195 0.000 2.106 106 E HA -0.373 nan 4.350 nan 0.000 0.192 106 E C 2.250 178.887 176.600 0.062 0.000 0.984 106 E CA 2.815 59.277 56.400 0.103 0.000 0.806 106 E CB -0.078 29.670 29.700 0.079 0.000 0.750 106 E HN 0.068 8.899 8.360 0.202 -0.350 0.458 107 A N -1.380 121.465 122.820 0.041 0.000 1.877 107 A HA -0.313 nan 4.320 nan 0.000 0.216 107 A C 1.835 179.456 177.584 0.062 0.000 1.186 107 A CA 3.401 55.455 52.037 0.028 0.000 0.620 107 A CB -0.829 18.168 19.000 -0.005 0.000 0.822 107 A HN -0.170 7.990 8.150 0.033 0.009 0.443 108 E N -2.552 117.679 120.200 0.052 0.000 2.110 108 E HA -0.384 nan 4.350 nan 0.000 0.193 108 E C 2.326 178.987 176.600 0.100 0.000 0.988 108 E CA 2.977 59.430 56.400 0.089 0.000 0.804 108 E CB -0.598 29.158 29.700 0.094 0.000 0.745 108 E HN -0.222 8.150 8.360 0.019 0.000 0.458 109 K N -0.956 119.469 120.400 0.041 0.000 2.097 109 K HA -0.204 nan 4.320 nan 0.000 0.205 109 K C 2.688 179.320 176.600 0.054 0.000 1.050 109 K CA 1.773 58.040 56.287 -0.033 0.000 0.938 109 K CB -0.771 31.672 32.500 -0.095 0.000 0.718 109 K HN -0.839 7.431 8.250 0.048 0.009 0.442 110 I N 0.407 121.026 120.570 0.083 0.000 2.142 110 I HA -0.531 nan 4.170 nan 0.000 0.240 110 I C 1.813 178.053 176.117 0.204 0.000 1.078 110 I CA 4.372 65.738 61.300 0.110 0.000 1.343 110 I CB -0.264 37.769 38.000 0.056 0.000 1.046 110 I HN -0.457 7.794 8.210 0.067 0.000 0.405 111 H N 0.451 119.571 119.070 0.082 0.000 2.293 111 H HA -0.253 nan 4.556 nan 0.000 0.300 111 H C 2.589 178.048 175.328 0.218 0.000 1.082 111 H CA 3.244 59.364 56.048 0.120 0.000 1.308 111 H CB 0.089 29.888 29.762 0.063 0.000 1.375 111 H HN -0.516 7.902 8.280 0.229 0.000 0.495 112 I N -1.954 118.788 120.570 0.288 0.000 2.208 112 I HA -0.537 nan 4.170 nan 0.000 0.245 112 I C 2.118 178.384 176.117 0.248 0.000 1.097 112 I CA 3.873 65.309 61.300 0.228 0.000 1.363 112 I CB -0.392 37.743 38.000 0.225 0.000 1.051 112 I HN 0.138 8.489 8.210 0.236 0.000 0.413 113 G N -0.893 108.038 108.800 0.218 0.000 2.422 113 G HA2 -0.325 nan 3.960 nan 0.000 0.218 113 G HA3 -0.325 nan 3.960 nan 0.000 0.218 113 G C 0.846 175.910 174.900 0.274 0.000 1.146 113 G CA 1.947 47.157 45.100 0.184 0.000 0.769 113 G HN 0.119 8.415 8.290 0.190 0.108 0.547 114 F N 2.906 123.002 119.950 0.243 0.000 2.134 114 F HA -0.318 nan 4.527 nan 0.000 0.299 114 F C 1.235 177.304 175.800 0.448 0.000 1.097 114 F CA 2.689 60.908 58.000 0.365 0.000 1.264 114 F CB 0.294 39.458 39.000 0.274 0.000 1.001 114 F HN -0.326 8.269 8.300 0.491 0.000 0.479 115 R N -1.546 119.223 120.500 0.450 0.000 2.070 115 R HA -0.466 nan 4.340 nan 0.000 0.233 115 R C 2.494 178.891 176.300 0.162 0.000 1.137 115 R CA 3.948 60.288 56.100 0.399 0.000 0.945 115 R CB -0.398 30.150 30.300 0.413 0.000 0.845 115 R HN -0.319 8.200 8.270 0.550 0.080 0.430 116 Q N -1.507 118.370 119.800 0.129 0.000 2.181 116 Q HA -0.295 nan 4.340 nan 0.000 0.205 116 Q C 2.361 178.333 176.000 -0.046 0.000 0.980 116 Q CA 2.815 58.646 55.803 0.046 0.000 0.862 116 Q CB -0.127 28.640 28.738 0.048 0.000 0.905 116 Q HN -0.218 8.160 8.270 0.179 0.000 0.429 117 A N -1.959 120.787 122.820 -0.124 0.000 1.943 117 A HA -0.031 nan 4.320 nan 0.000 0.213 117 A C 1.045 178.257 177.584 -0.621 0.000 1.181 117 A CA 1.862 53.666 52.037 -0.389 0.000 0.653 117 A CB 0.180 18.857 19.000 -0.538 0.000 0.833 117 A HN -0.360 7.751 8.150 -0.038 0.016 0.451 118 Y N -5.015 115.176 120.300 -0.181 0.000 2.481 118 Y HA 0.073 nan 4.550 nan 0.000 0.247 118 Y C -0.726 174.922 175.900 -0.420 0.000 1.151 118 Y CA -0.458 57.485 58.100 -0.262 0.000 1.238 118 Y CB 1.233 39.417 38.460 -0.460 0.000 1.179 118 Y HN -0.343 7.806 8.280 -0.218 0.000 0.524 119 K N 2.826 122.971 120.400 -0.425 0.000 2.511 119 K HA -0.092 nan 4.320 nan 0.000 0.280 119 K C -1.979 174.255 176.600 -0.609 0.000 1.008 119 K CA -0.501 55.248 56.287 -0.897 0.000 1.050 119 K CB 0.289 32.522 32.500 -0.445 0.000 0.889 119 K HN -0.660 7.444 8.250 -0.243 0.000 0.484 120 P HA -0.067 nan 4.420 nan 0.000 0.266 120 P C -1.351 175.790 177.300 -0.264 0.000 1.193 120 P CA -0.663 62.228 63.100 -0.348 0.000 0.770 120 P CB -0.571 30.970 31.700 -0.264 0.000 0.836 121 P HA 0.186 nan 4.420 nan 0.000 0.253 121 P C -0.444 176.708 177.300 -0.247 0.000 1.508 121 P CA 0.315 63.283 63.100 -0.219 0.000 0.883 121 P CB -0.480 31.108 31.700 -0.187 0.000 1.519 122 I N 0.695 121.130 120.570 -0.224 0.000 2.188 122 I HA -0.168 nan 4.170 nan 0.000 0.237 122 I C 0.106 176.172 176.117 -0.086 0.000 1.073 122 I CA 1.157 62.346 61.300 -0.186 0.000 1.359 122 I CB -0.100 37.835 38.000 -0.108 0.000 1.083 122 I HN 0.254 8.142 8.210 -0.235 0.180 0.412 123 M N -0.871 118.716 119.600 -0.022 0.000 2.314 123 M HA 0.289 nan 4.480 nan 0.000 0.342 123 M C -2.185 174.116 176.300 0.002 0.000 1.171 123 M CA -2.324 53.011 55.300 0.059 0.000 1.098 123 M CB 1.234 33.948 32.600 0.190 0.000 1.559 123 M HN -0.509 7.731 8.290 -0.084 0.000 0.459 124 P HA -0.031 nan 4.420 nan 0.000 0.267 124 P C -0.181 177.203 177.300 0.140 0.000 1.200 124 P CA -0.196 62.917 63.100 0.021 0.000 0.772 124 P CB 0.338 32.123 31.700 0.142 0.000 0.855 125 V N 1.992 121.951 119.914 0.076 0.000 2.490 125 V HA -0.406 nan 4.120 nan 0.000 0.250 125 V C 1.285 177.479 176.094 0.167 0.000 1.061 125 V CA 3.701 66.092 62.300 0.151 0.000 1.064 125 V CB -0.246 31.633 31.823 0.094 0.000 0.670 125 V HN 0.588 8.780 8.190 0.003 0.000 0.461 126 N N -0.567 118.174 118.700 0.068 0.000 2.069 126 N HA -0.249 nan 4.740 nan 0.000 0.191 126 N C 2.266 177.742 175.510 -0.056 0.000 1.031 126 N CA 3.324 56.346 53.050 -0.046 0.000 0.852 126 N CB -0.952 37.422 38.487 -0.188 0.000 1.018 126 N HN 0.493 8.902 8.380 0.048 0.000 0.423 127 Y N -0.856 119.508 120.300 0.107 0.000 2.263 127 Y HA -0.292 nan 4.550 nan 0.000 0.292 127 Y C 2.201 178.215 175.900 0.191 0.000 1.130 127 Y CA 3.192 61.366 58.100 0.123 0.000 1.179 127 Y CB -0.132 38.401 38.460 0.123 0.000 0.998 127 Y HN -0.848 7.565 8.280 0.221 0.000 0.532 128 F N 0.879 120.991 119.950 0.270 0.000 2.102 128 F HA -0.407 nan 4.527 nan 0.000 0.298 128 F C 1.360 177.306 175.800 0.244 0.000 1.105 128 F CA 4.118 62.289 58.000 0.285 0.000 1.239 128 F CB 0.293 39.395 39.000 0.170 0.000 0.991 128 F HN 0.067 8.668 8.300 0.501 0.000 0.474 129 L N -3.038 118.274 121.223 0.149 0.000 2.217 129 L HA -0.408 nan 4.340 nan 0.000 0.211 129 L C 2.034 178.879 176.870 -0.043 0.000 1.107 129 L CA 2.692 57.545 54.840 0.022 0.000 0.783 129 L CB -0.855 41.264 42.059 0.100 0.000 0.919 129 L HN 0.428 8.823 8.230 0.275 0.000 0.442 130 D N -0.417 119.969 120.400 -0.023 0.000 2.144 130 D HA -0.170 nan 4.640 nan 0.000 0.200 130 D C 2.215 178.449 176.300 -0.110 0.000 0.978 130 D CA 3.212 57.180 54.000 -0.054 0.000 0.833 130 D CB -0.204 40.572 40.800 -0.040 0.000 0.961 130 D HN -0.507 7.859 8.370 0.026 0.019 0.470 131 G N -0.266 108.454 108.800 -0.133 0.000 2.421 131 G HA2 -0.345 nan 3.960 nan 0.000 0.216 131 G HA3 -0.345 nan 3.960 nan 0.000 0.216 131 G C 1.409 176.083 174.900 -0.378 0.000 1.171 131 G CA 2.018 46.924 45.100 -0.323 0.000 0.775 131 G HN -0.029 8.146 8.290 -0.040 0.092 0.543 132 E N 1.598 121.611 120.200 -0.312 0.000 2.097 132 E HA -0.366 nan 4.350 nan 0.000 0.196 132 E C 2.483 179.001 176.600 -0.137 0.000 1.000 132 E CA 3.283 59.561 56.400 -0.203 0.000 0.804 132 E CB -0.450 29.181 29.700 -0.115 0.000 0.740 132 E HN -0.174 7.926 8.360 -0.333 0.060 0.454 133 R N -0.668 119.759 120.500 -0.121 0.000 2.070 133 R HA -0.362 nan 4.340 nan 0.000 0.233 133 R C 2.598 178.832 176.300 -0.110 0.000 1.137 133 R CA 3.278 59.327 56.100 -0.085 0.000 0.945 133 R CB -0.065 30.193 30.300 -0.069 0.000 0.845 133 R HN -0.328 7.777 8.270 -0.125 0.090 0.430 134 Q N -1.079 118.627 119.800 -0.157 0.000 2.062 134 Q HA -0.222 nan 4.340 nan 0.000 0.196 134 Q C 2.903 178.779 176.000 -0.206 0.000 0.967 134 Q CA 2.885 58.591 55.803 -0.162 0.000 0.832 134 Q CB 0.137 28.774 28.738 -0.168 0.000 0.899 134 Q HN -0.411 7.754 8.270 -0.175 0.000 0.442 135 L N -0.934 120.086 121.223 -0.338 0.000 2.017 135 L HA -0.274 nan 4.340 nan 0.000 0.208 135 L C 2.368 179.072 176.870 -0.278 0.000 1.073 135 L CA 2.428 57.001 54.840 -0.446 0.000 0.745 135 L CB -1.089 40.434 42.059 -0.893 0.000 0.894 135 L HN 0.513 8.512 8.230 -0.385 0.000 0.432 136 G N -2.468 106.225 108.800 -0.179 0.000 2.440 136 G HA2 -0.399 nan 3.960 nan 0.000 0.218 136 G HA3 -0.399 nan 3.960 nan 0.000 0.218 136 G C 1.037 175.953 174.900 0.026 0.000 1.154 136 G CA 2.560 47.716 45.100 0.093 0.000 0.767 136 G HN -0.038 8.106 8.290 -0.243 0.000 0.552 137 T N 4.967 119.503 114.554 -0.030 0.000 2.652 137 T HA -0.357 nan 4.350 nan 0.000 0.267 137 T C 2.046 176.727 174.700 -0.033 0.000 1.039 137 T CA 4.872 66.953 62.100 -0.032 0.000 1.153 137 T CB -0.433 68.406 68.868 -0.048 0.000 0.863 137 T HN -0.715 7.490 8.240 -0.060 0.000 0.428 138 R N 1.341 121.811 120.500 -0.049 0.000 2.075 138 R HA -0.186 nan 4.340 nan 0.000 0.232 138 R C 1.721 178.006 176.300 -0.024 0.000 1.126 138 R CA 1.797 57.871 56.100 -0.044 0.000 0.963 138 R CB -0.869 29.393 30.300 -0.063 0.000 0.858 138 R HN -0.657 7.569 8.270 -0.074 0.000 0.435 139 L N -0.209 121.016 121.223 0.004 0.000 2.012 139 L HA -0.323 nan 4.340 nan 0.000 0.210 139 L C 1.819 178.687 176.870 -0.003 0.000 1.073 139 L CA 3.315 58.171 54.840 0.026 0.000 0.748 139 L CB -0.326 41.807 42.059 0.123 0.000 0.891 139 L HN 0.006 8.240 8.230 0.006 0.000 0.431 140 M N -2.167 117.434 119.600 0.001 0.000 2.132 140 M HA -0.500 nan 4.480 nan 0.000 0.263 140 M C 2.312 178.594 176.300 -0.030 0.000 1.065 140 M CA 4.453 59.743 55.300 -0.017 0.000 1.122 140 M CB -0.315 32.275 32.600 -0.017 0.000 1.365 140 M HN 0.080 8.379 8.290 0.014 0.000 0.411 141 E N 0.010 120.193 120.200 -0.028 0.000 2.085 141 E HA -0.372 nan 4.350 nan 0.000 0.194 141 E C 2.361 178.941 176.600 -0.032 0.000 0.994 141 E CA 2.858 59.241 56.400 -0.030 0.000 0.801 141 E CB -0.160 29.523 29.700 -0.028 0.000 0.743 141 E HN -0.418 7.927 8.360 -0.025 0.000 0.453 142 L N -3.011 118.188 121.223 -0.040 0.000 2.023 142 L HA -0.259 nan 4.340 nan 0.000 0.205 142 L C 2.658 179.483 176.870 -0.075 0.000 1.073 142 L CA 2.806 57.612 54.840 -0.056 0.000 0.745 142 L CB 0.010 42.028 42.059 -0.069 0.000 0.900 142 L HN -0.361 7.843 8.230 -0.038 0.003 0.435 143 R N -1.458 118.994 120.500 -0.079 0.000 2.096 143 R HA -0.327 nan 4.340 nan 0.000 0.235 143 R C 1.765 178.090 176.300 0.042 0.000 1.127 143 R CA 3.080 59.137 56.100 -0.072 0.000 0.968 143 R CB -0.070 30.199 30.300 -0.052 0.000 0.861 143 R HN 0.032 8.261 8.270 -0.068 0.000 0.440 144 N N -3.436 115.274 118.700 0.017 0.000 2.398 144 N HA -0.004 nan 4.740 nan 0.000 0.188 144 N C -0.580 174.935 175.510 0.009 0.000 1.122 144 N CA 0.174 53.226 53.050 0.003 0.000 0.866 144 N CB 0.558 38.984 38.487 -0.102 0.000 0.970 144 N HN -0.139 8.127 8.380 -0.019 0.103 0.462 145 L N 1.916 123.146 121.223 0.012 0.000 2.290 145 L HA 0.018 nan 4.340 nan 0.000 0.284 145 L C -1.076 175.812 176.870 0.030 0.000 1.078 145 L CA 0.162 55.010 54.840 0.013 0.000 0.815 145 L CB 0.586 42.645 42.059 0.001 0.000 1.162 145 L HN -0.985 7.181 8.230 0.001 0.064 0.435 146 N N 2.165 120.894 118.700 0.049 0.000 2.725 146 N HA -0.412 nan 4.740 nan 0.000 0.251 146 N C 0.853 176.390 175.510 0.045 0.000 1.031 146 N CA 1.367 54.455 53.050 0.062 0.000 0.720 146 N CB -1.355 37.159 38.487 0.045 0.000 0.930 146 N HN 0.630 9.039 8.380 0.049 0.000 0.543 147 Y N 0.131 120.336 120.300 -0.159 0.000 2.333 147 Y HA -0.354 nan 4.550 nan 0.000 0.290 147 Y C -0.673 174.988 175.900 -0.397 0.000 1.144 147 Y CA 3.001 60.898 58.100 -0.339 0.000 1.228 147 Y CB 0.264 38.404 38.460 -0.532 0.000 0.985 147 Y HN -0.099 8.246 8.280 0.110 0.000 0.542 148 Y N -5.572 114.802 120.300 0.123 0.000 2.458 148 Y HA 0.030 nan 4.550 nan 0.000 0.256 148 Y C -0.194 175.716 175.900 0.016 0.000 1.159 148 Y CA -0.186 57.943 58.100 0.048 0.000 1.261 148 Y CB -0.564 37.958 38.460 0.103 0.000 1.119 148 Y HN -0.322 8.013 8.280 0.136 0.027 0.524 149 D N 0.091 120.560 120.400 0.115 0.000 2.144 149 D HA -0.108 nan 4.640 nan 0.000 0.200 149 D C 0.520 176.853 176.300 0.055 0.000 0.978 149 D CA 1.899 55.949 54.000 0.082 0.000 0.833 149 D CB 0.188 41.027 40.800 0.065 0.000 0.961 149 D HN -0.515 7.734 8.370 0.074 0.165 0.470 150 T N 1.948 116.520 114.554 0.030 0.000 2.737 150 T HA 0.262 nan 4.350 nan 0.000 0.296 150 T C -1.924 172.794 174.700 0.031 0.000 0.922 150 T CA -1.248 60.871 62.100 0.032 0.000 1.079 150 T CB 0.153 69.044 68.868 0.038 0.000 0.892 150 T HN -0.106 8.135 8.240 0.003 0.000 0.514 151 P HA 0.060 nan 4.420 nan 0.000 0.268 151 P C 0.591 177.906 177.300 0.026 0.000 1.208 151 P CA -0.730 62.389 63.100 0.032 0.000 0.777 151 P CB 0.702 32.417 31.700 0.025 0.000 0.875 152 L N 3.068 124.306 121.223 0.025 0.000 2.081 152 L HA -0.509 nan 4.340 nan 0.000 0.212 152 L C 2.028 178.907 176.870 0.016 0.000 1.080 152 L CA 3.666 58.519 54.840 0.021 0.000 0.754 152 L CB -0.496 41.576 42.059 0.022 0.000 0.893 152 L HN 0.326 8.574 8.230 0.030 0.000 0.433 153 E N -2.115 118.092 120.200 0.011 0.000 2.070 153 E HA -0.375 nan 4.350 nan 0.000 0.197 153 E C 2.625 179.227 176.600 0.003 0.000 1.004 153 E CA 3.414 59.816 56.400 0.004 0.000 0.805 153 E CB -0.950 28.751 29.700 0.002 0.000 0.744 153 E HN 0.424 8.765 8.360 0.013 0.027 0.451 154 E N -0.891 119.314 120.200 0.009 0.000 2.112 154 E HA -0.154 nan 4.350 nan 0.000 0.190 154 E C 2.081 178.690 176.600 0.016 0.000 0.979 154 E CA 1.933 58.338 56.400 0.007 0.000 0.814 154 E CB -0.271 29.437 29.700 0.014 0.000 0.762 154 E HN -0.715 7.653 8.360 0.013 0.000 0.460 155 L N 0.252 121.496 121.223 0.036 0.000 2.083 155 L HA -0.340 nan 4.340 nan 0.000 0.209 155 L C 1.780 178.685 176.870 0.057 0.000 1.083 155 L CA 3.050 57.933 54.840 0.071 0.000 0.752 155 L CB -0.306 41.787 42.059 0.057 0.000 0.899 155 L HN 0.051 8.299 8.230 0.030 0.000 0.433 156 R N -1.922 118.595 120.500 0.028 0.000 2.091 156 R HA -0.452 nan 4.340 nan 0.000 0.238 156 R C 1.972 178.267 176.300 -0.008 0.000 1.136 156 R CA 4.550 60.660 56.100 0.017 0.000 0.959 156 R CB -0.442 29.862 30.300 0.007 0.000 0.856 156 R HN 0.108 8.383 8.270 0.023 0.008 0.437 157 K N -1.411 118.974 120.400 -0.025 0.000 2.057 157 K HA -0.223 nan 4.320 nan 0.000 0.206 157 K C 2.195 178.726 176.600 -0.116 0.000 1.050 157 K CA 2.534 58.788 56.287 -0.056 0.000 0.935 157 K CB -0.520 31.950 32.500 -0.050 0.000 0.715 157 K HN -0.660 7.476 8.250 -0.014 0.106 0.439 158 Q N -1.131 118.581 119.800 -0.146 0.000 2.050 158 Q HA -0.254 nan 4.340 nan 0.000 0.202 158 Q C 2.028 177.739 176.000 -0.482 0.000 0.980 158 Q CA 2.464 58.044 55.803 -0.372 0.000 0.840 158 Q CB 0.216 28.755 28.738 -0.332 0.000 0.898 158 Q HN -0.232 7.992 8.270 -0.076 0.000 0.424 159 R N -0.842 119.558 120.500 -0.167 0.000 2.120 159 R HA -0.219 nan 4.340 nan 0.000 0.234 159 R C 0.965 177.249 176.300 -0.026 0.000 1.123 159 R CA 0.318 56.420 56.100 0.003 0.000 0.975 159 R CB 0.098 30.487 30.300 0.148 0.000 0.866 159 R HN 0.010 8.258 8.270 -0.037 0.000 0.446 160 G N -1.574 107.193 108.800 -0.054 0.000 2.165 160 G HA2 -0.265 nan 3.960 nan 0.000 0.226 160 G HA3 -0.265 nan 3.960 nan 0.000 0.226 160 G C -0.385 174.512 174.900 -0.005 0.000 1.035 160 G CA -0.261 44.817 45.100 -0.037 0.000 0.744 160 G HN -0.551 7.593 8.290 -0.064 0.107 0.501 161 V N -0.213 119.700 119.914 -0.002 0.000 2.881 161 V HA -0.034 nan 4.120 nan 0.000 0.303 161 V C 0.185 176.275 176.094 -0.006 0.000 1.070 161 V CA -0.003 62.298 62.300 0.001 0.000 1.074 161 V CB 1.170 32.997 31.823 0.007 0.000 1.012 161 V HN -0.426 7.760 8.190 -0.006 0.000 0.482 162 R N 4.733 125.229 120.500 -0.007 0.000 2.229 162 R HA 0.133 nan 4.340 nan 0.000 0.332 162 R C -0.922 175.376 176.300 -0.004 0.000 0.989 162 R CA -0.517 55.578 56.100 -0.007 0.000 0.842 162 R CB 0.763 31.058 30.300 -0.008 0.000 1.119 162 R HN 0.152 8.417 8.270 -0.009 0.000 0.456 163 V N 5.854 125.767 119.914 -0.003 0.000 2.446 163 V HA -0.036 nan 4.120 nan 0.000 0.276 163 V C 0.401 176.503 176.094 0.012 0.000 1.030 163 V CA 0.770 63.071 62.300 0.002 0.000 1.033 163 V CB -0.374 31.445 31.823 -0.007 0.000 0.993 163 V HN 0.498 8.684 8.190 -0.006 0.000 0.477 164 V N 6.003 125.935 119.914 0.030 0.000 2.685 164 V HA -0.042 nan 4.120 nan 0.000 0.244 164 V C -0.448 175.719 176.094 0.123 0.000 1.054 164 V CA 1.110 63.442 62.300 0.054 0.000 1.076 164 V CB 0.561 32.408 31.823 0.041 0.000 0.725 164 V HN 0.608 8.815 8.190 0.030 0.000 0.467 165 H N 0.000 119.064 119.070 -0.011 0.000 2.539 165 H HA 0.000 nan 4.556 nan 0.000 0.296 165 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 165 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 165 H HN 0.000 8.343 8.280 0.105 0.000 0.496