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 1mmo_1_H 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 54.824 54.840 -0.027 0.000 0.813 4 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 5 G N -2.419 106.345 108.800 -0.060 0.000 2.315 5 G HA2 0.124 nan 3.960 nan 0.000 0.294 5 G HA3 0.124 nan 3.960 nan 0.000 0.294 5 G C -2.018 172.805 174.900 -0.129 0.000 1.300 5 G CA -0.020 45.029 45.100 -0.085 0.000 0.843 5 G HN -0.232 8.022 8.290 -0.059 0.000 0.527 6 I N -1.620 118.838 120.570 -0.187 0.000 7.708 6 I HA -0.562 nan 4.170 nan 0.000 0.126 6 I C 0.242 176.139 176.117 -0.366 0.000 1.627 6 I CA 1.014 62.107 61.300 -0.345 0.000 2.318 6 I CB -0.876 36.880 38.000 -0.407 0.000 3.299 6 I HN 0.439 8.556 8.210 -0.154 0.000 0.247 7 H N -0.704 118.239 119.070 -0.211 0.000 5.117 7 H HA -0.511 nan 4.556 nan 0.000 0.074 7 H C -0.419 174.698 175.328 -0.353 0.000 0.550 7 H CA 1.905 57.785 56.048 -0.279 0.000 1.091 7 H CB -0.531 29.137 29.762 -0.157 0.000 0.520 7 H HN 0.713 8.750 8.280 -0.404 0.000 0.712 8 S N -1.881 113.718 115.700 -0.168 0.000 2.572 8 S HA 0.165 nan 4.470 nan 0.000 0.274 8 S C -2.744 171.774 174.600 -0.137 0.000 1.150 8 S CA -0.605 57.482 58.200 -0.189 0.000 0.944 8 S CB 1.316 64.453 63.200 -0.105 0.000 1.071 8 S HN -0.088 8.094 8.310 -0.120 0.056 0.479 9 N N 2.860 121.480 118.700 -0.134 0.000 3.339 9 N HA 0.085 nan 4.740 nan 0.000 0.275 9 N C -0.121 175.366 175.510 -0.038 0.000 1.514 9 N CA -0.292 52.713 53.050 -0.074 0.000 0.879 9 N CB 1.803 40.245 38.487 -0.074 0.000 1.557 9 N HN -0.221 8.061 8.380 -0.163 0.000 0.524 10 D N -1.084 119.313 120.400 -0.005 0.000 2.144 10 D HA -0.183 nan 4.640 nan 0.000 0.200 10 D C 1.571 177.910 176.300 0.064 0.000 0.978 10 D CA 3.834 57.848 54.000 0.024 0.000 0.833 10 D CB 0.039 40.854 40.800 0.025 0.000 0.961 10 D HN 0.497 8.862 8.370 -0.008 0.000 0.470 11 T N -1.074 113.531 114.554 0.085 0.000 2.812 11 T HA -0.122 nan 4.350 nan 0.000 0.264 11 T C 1.996 176.864 174.700 0.280 0.000 1.042 11 T CA 3.313 65.528 62.100 0.192 0.000 1.140 11 T CB -0.132 68.852 68.868 0.193 0.000 0.870 11 T HN -0.410 8.033 8.240 0.048 -0.174 0.445 12 R N 1.330 121.914 120.500 0.140 0.000 2.096 12 R HA -0.456 nan 4.340 nan 0.000 0.240 12 R C 2.165 178.613 176.300 0.246 0.000 1.139 12 R CA 3.928 60.123 56.100 0.158 0.000 0.952 12 R CB -0.333 29.796 30.300 -0.286 0.000 0.854 12 R HN 0.072 8.734 8.270 0.040 -0.368 0.436 13 D N -0.964 119.510 120.400 0.124 0.000 2.097 13 D HA -0.213 nan 4.640 nan 0.000 0.195 13 D C 2.079 178.448 176.300 0.115 0.000 0.989 13 D CA 3.029 57.095 54.000 0.110 0.000 0.827 13 D CB -0.570 40.262 40.800 0.053 0.000 0.966 13 D HN -0.593 7.813 8.370 0.061 0.000 0.456 14 A N -0.327 122.558 122.820 0.108 0.000 1.883 14 A HA -0.235 nan 4.320 nan 0.000 0.217 14 A C 2.191 179.778 177.584 0.006 0.000 1.186 14 A CA 2.907 54.961 52.037 0.029 0.000 0.624 14 A CB -0.598 18.402 19.000 -0.001 0.000 0.822 14 A HN -0.260 7.961 8.150 0.119 0.000 0.444 15 W N -2.956 118.385 121.300 0.067 0.000 2.467 15 W HA -0.258 nan 4.660 nan 0.000 0.275 15 W C 1.801 178.333 176.519 0.021 0.000 1.239 15 W CA 3.991 61.372 57.345 0.060 0.000 1.266 15 W CB 0.399 29.921 29.460 0.103 0.000 1.112 15 W HN -0.194 8.249 8.180 0.438 0.000 0.576 16 V N -0.610 119.449 119.914 0.243 0.000 2.719 16 V HA -0.406 nan 4.120 nan 0.000 0.252 16 V C 1.214 177.297 176.094 -0.020 0.000 1.065 16 V CA 3.026 65.394 62.300 0.114 0.000 1.086 16 V CB -0.746 31.168 31.823 0.151 0.000 0.700 16 V HN -0.021 8.338 8.190 0.282 0.000 0.467 17 N N 0.360 119.029 118.700 -0.053 0.000 2.120 17 N HA -0.352 nan 4.740 nan 0.000 0.188 17 N C 1.712 176.966 175.510 -0.427 0.000 1.024 17 N CA 3.385 56.314 53.050 -0.203 0.000 0.852 17 N CB -0.071 38.357 38.487 -0.098 0.000 1.003 17 N HN -0.440 7.949 8.380 0.014 0.000 0.424 18 K N -0.275 119.985 120.400 -0.232 0.000 1.985 18 K HA -0.275 nan 4.320 nan 0.000 0.210 18 K C 2.842 179.356 176.600 -0.144 0.000 1.047 18 K CA 3.021 59.189 56.287 -0.199 0.000 0.932 18 K CB -0.062 32.302 32.500 -0.226 0.000 0.716 18 K HN -0.679 7.485 8.250 -0.143 0.000 0.439 19 I N -1.135 119.402 120.570 -0.055 0.000 2.335 19 I HA -0.427 nan 4.170 nan 0.000 0.251 19 I C 1.761 177.828 176.117 -0.082 0.000 1.129 19 I CA 3.356 64.637 61.300 -0.031 0.000 1.402 19 I CB -0.188 37.800 38.000 -0.019 0.000 1.069 19 I HN -0.184 8.027 8.210 0.002 0.000 0.424 20 A N -1.448 121.268 122.820 -0.173 0.000 2.121 20 A HA -0.221 nan 4.320 nan 0.000 0.218 20 A C 1.225 178.782 177.584 -0.045 0.000 1.154 20 A CA 2.355 54.305 52.037 -0.144 0.000 0.679 20 A CB -0.840 18.050 19.000 -0.184 0.000 0.795 20 A HN -0.207 7.685 8.150 -0.226 0.122 0.458 21 H N -3.888 115.180 119.070 -0.003 0.000 2.539 21 H HA 0.015 nan 4.556 nan 0.000 0.269 21 H C -0.356 174.969 175.328 -0.004 0.000 0.980 21 H CA -0.413 55.631 56.048 -0.006 0.000 1.152 21 H CB 0.633 30.389 29.762 -0.010 0.000 1.407 21 H HN -0.538 7.434 8.280 -0.232 0.170 0.564 22 V N -2.413 117.548 119.914 0.078 0.000 2.432 22 V HA 0.035 nan 4.120 nan 0.000 0.275 22 V C -1.493 174.618 176.094 0.029 0.000 1.043 22 V CA -0.690 61.640 62.300 0.050 0.000 0.925 22 V CB -0.089 31.753 31.823 0.031 0.000 0.985 22 V HN -0.573 7.499 8.190 0.037 0.140 0.466 23 N N 1.154 119.870 118.700 0.026 0.000 2.159 23 N HA 0.109 nan 4.740 nan 0.000 0.217 23 N C -1.256 174.257 175.510 0.005 0.000 1.223 23 N CA -0.106 52.953 53.050 0.014 0.000 0.896 23 N CB 1.023 39.521 38.487 0.019 0.000 1.064 23 N HN 0.208 8.607 8.380 0.032 0.000 0.518 24 T N -3.922 110.636 114.554 0.006 0.000 2.893 24 T HA 0.173 nan 4.350 nan 0.000 0.291 24 T C 0.163 174.856 174.700 -0.012 0.000 1.028 24 T CA -1.434 60.667 62.100 0.003 0.000 0.995 24 T CB 3.215 72.094 68.868 0.019 0.000 1.051 24 T HN -0.783 7.464 8.240 0.011 0.000 0.470 25 L N 2.680 123.884 121.223 -0.032 0.000 2.042 25 L HA -0.284 nan 4.340 nan 0.000 0.210 25 L C 1.171 178.010 176.870 -0.052 0.000 1.076 25 L CA 3.475 58.267 54.840 -0.079 0.000 0.749 25 L CB -0.398 41.586 42.059 -0.125 0.000 0.893 25 L HN 0.616 8.832 8.230 -0.024 0.000 0.432 26 E N -1.286 118.922 120.200 0.013 0.000 2.106 26 E HA -0.278 nan 4.350 nan 0.000 0.192 26 E C 2.430 179.087 176.600 0.095 0.000 0.984 26 E CA 3.039 59.485 56.400 0.076 0.000 0.806 26 E CB -0.691 29.073 29.700 0.107 0.000 0.750 26 E HN 0.320 8.679 8.360 0.022 0.015 0.458 27 K N -0.594 119.844 120.400 0.063 0.000 2.103 27 K HA -0.210 nan 4.320 nan 0.000 0.204 27 K C 1.954 178.592 176.600 0.063 0.000 1.052 27 K CA 2.831 59.160 56.287 0.069 0.000 0.945 27 K CB -0.056 32.475 32.500 0.052 0.000 0.722 27 K HN -0.810 7.467 8.250 0.045 0.000 0.443 28 A N -1.089 121.745 122.820 0.023 0.000 1.877 28 A HA -0.238 nan 4.320 nan 0.000 0.216 28 A C 1.976 179.554 177.584 -0.010 0.000 1.186 28 A CA 3.044 55.080 52.037 -0.002 0.000 0.620 28 A CB -0.863 18.108 19.000 -0.047 0.000 0.822 28 A HN -0.361 7.794 8.150 0.009 0.000 0.443 29 A N -2.436 120.349 122.820 -0.057 0.000 1.930 29 A HA -0.292 nan 4.320 nan 0.000 0.217 29 A C 1.952 179.628 177.584 0.154 0.000 1.175 29 A CA 2.920 54.877 52.037 -0.133 0.000 0.627 29 A CB -0.844 17.840 19.000 -0.526 0.000 0.815 29 A HN 0.309 8.418 8.150 -0.069 0.000 0.443 30 E N -0.343 120.023 120.200 0.278 0.000 2.031 30 E HA -0.394 nan 4.350 nan 0.000 0.193 30 E C 1.894 178.612 176.600 0.196 0.000 0.994 30 E CA 2.933 59.510 56.400 0.295 0.000 0.800 30 E CB -0.130 29.690 29.700 0.200 0.000 0.752 30 E HN -0.620 7.866 8.360 0.209 0.000 0.447 31 M N 0.226 119.922 119.600 0.160 0.000 2.108 31 M HA -0.363 nan 4.480 nan 0.000 0.261 31 M C 2.191 178.614 176.300 0.206 0.000 1.066 31 M CA 3.666 59.076 55.300 0.183 0.000 1.107 31 M CB 0.098 32.796 32.600 0.163 0.000 1.356 31 M HN -0.292 8.081 8.290 0.137 0.000 0.406 32 L N -0.933 120.367 121.223 0.129 0.000 2.042 32 L HA -0.385 nan 4.340 nan 0.000 0.210 32 L C 1.356 178.317 176.870 0.153 0.000 1.076 32 L CA 3.350 58.247 54.840 0.096 0.000 0.749 32 L CB -0.644 41.405 42.059 -0.015 0.000 0.893 32 L HN 0.176 8.460 8.230 0.089 0.000 0.432 33 K N -1.545 118.953 120.400 0.164 0.000 2.057 33 K HA -0.435 nan 4.320 nan 0.000 0.206 33 K C 2.070 178.732 176.600 0.104 0.000 1.050 33 K CA 3.426 59.792 56.287 0.131 0.000 0.935 33 K CB -0.225 32.379 32.500 0.174 0.000 0.715 33 K HN -0.262 8.034 8.250 0.196 0.072 0.439 34 Q N -0.684 119.195 119.800 0.130 0.000 2.119 34 Q HA -0.275 nan 4.340 nan 0.000 0.201 34 Q C 2.198 178.266 176.000 0.114 0.000 0.972 34 Q CA 2.459 58.322 55.803 0.100 0.000 0.847 34 Q CB -0.567 28.244 28.738 0.122 0.000 0.903 34 Q HN -0.019 8.344 8.270 0.156 0.000 0.433 35 F N 1.160 121.165 119.950 0.091 0.000 2.069 35 F HA -0.436 nan 4.527 nan 0.000 0.298 35 F C 1.479 177.307 175.800 0.048 0.000 1.113 35 F CA 3.945 62.026 58.000 0.134 0.000 1.214 35 F CB 0.177 39.228 39.000 0.084 0.000 0.978 35 F HN 0.062 8.578 8.300 0.360 0.000 0.474 36 R N -2.170 118.449 120.500 0.198 0.000 2.091 36 R HA -0.437 nan 4.340 nan 0.000 0.238 36 R C 2.835 179.093 176.300 -0.069 0.000 1.136 36 R CA 3.313 59.454 56.100 0.069 0.000 0.959 36 R CB -0.182 30.169 30.300 0.086 0.000 0.856 36 R HN -0.360 8.075 8.270 0.276 0.000 0.437 37 M N -1.915 117.641 119.600 -0.074 0.000 2.132 37 M HA -0.213 nan 4.480 nan 0.000 0.263 37 M C 2.479 178.643 176.300 -0.227 0.000 1.065 37 M CA 1.236 56.473 55.300 -0.105 0.000 1.122 37 M CB -1.205 31.350 32.600 -0.075 0.000 1.365 37 M HN -0.148 8.126 8.290 -0.027 0.000 0.411 38 D N -1.074 119.101 120.400 -0.376 0.000 2.194 38 D HA -0.136 nan 4.640 nan 0.000 0.204 38 D C 1.821 177.517 176.300 -1.005 0.000 0.964 38 D CA 3.346 56.921 54.000 -0.709 0.000 0.846 38 D CB 0.247 40.480 40.800 -0.946 0.000 0.962 38 D HN 0.144 8.337 8.370 -0.296 0.000 0.490 39 H N -5.782 112.945 119.070 -0.571 0.000 3.233 39 H HA 0.347 nan 4.556 nan 0.000 0.263 39 H C -0.593 174.131 175.328 -1.005 0.000 1.168 39 H CA -0.179 55.397 56.048 -0.787 0.000 1.159 39 H CB 2.504 31.636 29.762 -1.050 0.000 1.593 39 H HN -0.211 7.698 8.280 -0.619 0.000 0.580 40 T N 0.827 115.036 114.554 -0.575 0.000 2.885 40 T HA 0.274 nan 4.350 nan 0.000 0.285 40 T C -0.934 173.594 174.700 -0.287 0.000 1.019 40 T CA -0.086 61.767 62.100 -0.411 0.000 1.010 40 T CB 1.355 70.161 68.868 -0.103 0.000 1.022 40 T HN -0.757 7.222 8.240 -0.435 0.000 0.466 41 T N 1.367 115.799 114.554 -0.203 0.000 0.541 41 T HA -0.138 nan 4.350 nan 0.000 0.774 41 T C -0.771 173.792 174.700 -0.229 0.000 0.992 41 T CA -0.042 61.948 62.100 -0.183 0.000 4.077 41 T CB -1.446 67.313 68.868 -0.183 0.000 2.303 41 T HN 0.135 8.288 8.240 -0.145 0.000 0.398 42 P HA -0.112 nan 4.420 nan 0.000 0.222 42 P C -0.614 176.692 177.300 0.011 0.000 1.142 42 P CA 2.323 65.352 63.100 -0.118 0.000 0.788 42 P CB 0.158 31.736 31.700 -0.204 0.000 0.767 43 F N -3.853 116.087 119.950 -0.016 0.000 2.732 43 F HA 0.112 nan 4.527 nan 0.000 0.303 43 F C 0.408 176.142 175.800 -0.110 0.000 1.110 43 F CA -1.503 56.479 58.000 -0.030 0.000 1.355 43 F CB -0.233 38.763 39.000 -0.008 0.000 1.081 43 F HN -0.540 7.512 8.300 -0.302 0.067 0.565 44 R N 0.387 120.828 120.500 -0.099 0.000 2.756 44 R HA -0.231 nan 4.340 nan 0.000 0.264 44 R C -0.241 175.937 176.300 -0.203 0.000 1.026 44 R CA 0.153 56.098 56.100 -0.258 0.000 1.121 44 R CB 0.147 30.133 30.300 -0.524 0.000 0.999 44 R HN -0.413 7.694 8.270 -0.181 0.055 0.449 45 N N 1.551 120.110 118.700 -0.235 0.000 2.331 45 N HA -0.071 nan 4.740 nan 0.000 0.180 45 N C 0.064 175.500 175.510 -0.122 0.000 1.019 45 N CA 1.920 54.877 53.050 -0.155 0.000 0.881 45 N CB 0.742 39.129 38.487 -0.167 0.000 0.972 45 N HN 0.062 8.165 8.380 -0.309 0.091 0.435 46 S N -1.817 113.773 115.700 -0.182 0.000 2.596 46 S HA 0.165 nan 4.470 nan 0.000 0.270 46 S C -1.302 173.238 174.600 -0.100 0.000 1.155 46 S CA -0.278 57.898 58.200 -0.040 0.000 0.827 46 S CB 2.118 65.330 63.200 0.020 0.000 1.130 46 S HN -0.559 7.560 8.310 -0.317 0.000 0.467 47 Y N 1.107 121.404 120.300 -0.005 0.000 2.571 47 Y HA 0.099 nan 4.550 nan 0.000 0.275 47 Y C 0.538 176.464 175.900 0.042 0.000 1.179 47 Y CA -0.400 57.702 58.100 0.004 0.000 1.242 47 Y CB -0.639 37.825 38.460 0.006 0.000 1.126 47 Y HN 0.274 8.741 8.280 0.312 0.000 0.524 48 E N 1.676 121.972 120.200 0.159 0.000 2.204 48 E HA -0.230 nan 4.350 nan 0.000 0.194 48 E C 0.614 177.285 176.600 0.119 0.000 0.989 48 E CA 2.432 58.914 56.400 0.138 0.000 0.824 48 E CB -0.748 29.031 29.700 0.132 0.000 0.756 48 E HN -0.468 7.897 8.360 0.135 0.076 0.477 49 L N -1.013 120.267 121.223 0.095 0.000 2.791 49 L HA 0.343 nan 4.340 nan 0.000 0.239 49 L C 0.045 177.019 176.870 0.173 0.000 1.203 49 L CA -1.082 53.792 54.840 0.056 0.000 1.002 49 L CB -0.362 41.590 42.059 -0.179 0.000 1.295 49 L HN -0.463 7.803 8.230 0.106 0.027 0.504 50 D N 1.952 122.475 120.400 0.206 0.000 2.158 50 D HA -0.298 nan 4.640 nan 0.000 0.197 50 D C 1.095 177.556 176.300 0.268 0.000 0.995 50 D CA 3.323 57.512 54.000 0.315 0.000 0.846 50 D CB 0.050 41.027 40.800 0.295 0.000 0.941 50 D HN -0.352 7.969 8.370 0.177 0.156 0.456 51 N N -3.980 114.806 118.700 0.143 0.000 2.422 51 N HA 0.003 nan 4.740 nan 0.000 0.181 51 N C 0.213 175.726 175.510 0.005 0.000 1.080 51 N CA 1.560 54.642 53.050 0.053 0.000 0.893 51 N CB 0.317 38.815 38.487 0.020 0.000 0.973 51 N HN 0.214 8.653 8.380 0.133 0.021 0.456 52 D N -0.737 119.688 120.400 0.042 0.000 2.448 52 D HA 0.286 nan 4.640 nan 0.000 0.256 52 D C 1.499 177.831 176.300 0.053 0.000 1.108 52 D CA 1.241 55.255 54.000 0.023 0.000 0.848 52 D CB 2.433 43.248 40.800 0.026 0.000 1.281 52 D HN -0.295 7.979 8.370 0.108 0.161 0.509 53 Y N 0.273 120.591 120.300 0.030 0.000 2.207 53 Y HA -0.406 nan 4.550 nan 0.000 0.287 53 Y C 0.717 176.705 175.900 0.146 0.000 1.156 53 Y CA 3.632 61.799 58.100 0.111 0.000 1.182 53 Y CB -0.940 37.538 38.460 0.031 0.000 0.979 53 Y HN 0.251 8.691 8.280 0.267 0.000 0.521 54 L N -1.959 118.827 121.223 -0.729 0.000 2.127 54 L HA -0.430 nan 4.340 nan 0.000 0.211 54 L C 2.066 178.861 176.870 -0.126 0.000 1.089 54 L CA 2.491 57.055 54.840 -0.461 0.000 0.757 54 L CB -0.757 41.018 42.059 -0.473 0.000 0.899 54 L HN -0.396 7.242 8.230 -0.986 0.000 0.434 55 W N -0.186 120.982 121.300 -0.219 0.000 2.539 55 W HA -0.195 nan 4.660 nan 0.000 0.281 55 W C 1.481 177.889 176.519 -0.185 0.000 1.220 55 W CA 3.599 60.851 57.345 -0.155 0.000 1.332 55 W CB 0.998 30.396 29.460 -0.104 0.000 1.095 55 W HN -0.332 7.873 8.180 0.099 0.034 0.571 56 I N -0.327 120.262 120.570 0.032 0.000 2.286 56 I HA -0.721 nan 4.170 nan 0.000 0.248 56 I C 1.548 177.272 176.117 -0.655 0.000 1.115 56 I CA 4.427 65.539 61.300 -0.314 0.000 1.392 56 I CB -0.244 37.525 38.000 -0.385 0.000 1.065 56 I HN -0.261 8.058 8.210 0.181 0.000 0.418 57 E N 0.087 119.939 120.200 -0.581 0.000 2.058 57 E HA -0.462 nan 4.350 nan 0.000 0.194 57 E C 1.984 178.347 176.600 -0.396 0.000 0.997 57 E CA 3.672 59.752 56.400 -0.533 0.000 0.801 57 E CB -0.122 29.509 29.700 -0.115 0.000 0.746 57 E HN 0.328 8.500 8.360 -0.314 0.000 0.450 58 A N -1.411 121.197 122.820 -0.354 0.000 1.972 58 A HA -0.255 nan 4.320 nan 0.000 0.219 58 A C 2.398 179.743 177.584 -0.398 0.000 1.169 58 A CA 3.076 54.913 52.037 -0.333 0.000 0.635 58 A CB -0.693 18.110 19.000 -0.328 0.000 0.810 58 A HN -0.533 7.416 8.150 -0.335 0.000 0.446 59 K N -1.427 118.643 120.400 -0.549 0.000 2.103 59 K HA -0.188 nan 4.320 nan 0.000 0.204 59 K C 2.299 178.689 176.600 -0.350 0.000 1.052 59 K CA 2.211 58.185 56.287 -0.521 0.000 0.945 59 K CB -0.228 31.831 32.500 -0.735 0.000 0.722 59 K HN -0.687 7.066 8.250 -0.640 0.112 0.443 60 L N -0.480 120.526 121.223 -0.361 0.000 2.156 60 L HA -0.255 nan 4.340 nan 0.000 0.208 60 L C 1.446 178.185 176.870 -0.219 0.000 1.095 60 L CA 2.372 57.050 54.840 -0.270 0.000 0.770 60 L CB -0.312 41.524 42.059 -0.371 0.000 0.914 60 L HN 0.037 7.910 8.230 -0.460 0.080 0.439 61 E N -0.776 119.282 120.200 -0.236 0.000 2.110 61 E HA -0.440 nan 4.350 nan 0.000 0.193 61 E C 2.481 178.980 176.600 -0.168 0.000 0.988 61 E CA 3.715 60.000 56.400 -0.192 0.000 0.804 61 E CB -0.412 29.175 29.700 -0.188 0.000 0.745 61 E HN 0.306 8.423 8.360 -0.284 0.073 0.458 62 E N -1.761 118.330 120.200 -0.181 0.000 2.204 62 E HA -0.284 nan 4.350 nan 0.000 0.194 62 E C 2.170 178.696 176.600 -0.124 0.000 0.989 62 E CA 2.867 59.179 56.400 -0.146 0.000 0.824 62 E CB -0.285 29.318 29.700 -0.161 0.000 0.756 62 E HN -0.409 7.731 8.360 -0.219 0.088 0.477 63 K N 0.016 120.337 120.400 -0.131 0.000 2.044 63 K HA -0.124 nan 4.320 nan 0.000 0.204 63 K C 1.971 178.507 176.600 -0.108 0.000 1.049 63 K CA 2.465 58.689 56.287 -0.105 0.000 0.945 63 K CB -0.599 31.844 32.500 -0.096 0.000 0.724 63 K HN -0.763 7.270 8.250 -0.153 0.125 0.440 64 V N -0.222 119.616 119.914 -0.127 0.000 2.332 64 V HA -0.428 nan 4.120 nan 0.000 0.248 64 V C 1.911 177.916 176.094 -0.150 0.000 1.055 64 V CA 4.259 66.468 62.300 -0.153 0.000 1.038 64 V CB -1.074 30.642 31.823 -0.179 0.000 0.651 64 V HN -0.402 7.708 8.190 -0.134 0.000 0.450 65 A N -1.769 120.978 122.820 -0.121 0.000 1.865 65 A HA -0.317 nan 4.320 nan 0.000 0.217 65 A C 1.803 179.360 177.584 -0.046 0.000 1.191 65 A CA 3.649 55.644 52.037 -0.069 0.000 0.623 65 A CB -0.735 18.233 19.000 -0.054 0.000 0.826 65 A HN -0.029 8.045 8.150 -0.126 0.000 0.444 66 V N -5.152 114.723 119.914 -0.065 0.000 2.515 66 V HA -0.316 nan 4.120 nan 0.000 0.250 66 V C 1.842 177.892 176.094 -0.073 0.000 1.058 66 V CA 2.960 65.222 62.300 -0.063 0.000 1.064 66 V CB -0.912 30.873 31.823 -0.063 0.000 0.675 66 V HN -0.485 7.658 8.190 -0.077 0.000 0.461 67 L N -0.952 120.217 121.223 -0.089 0.000 2.201 67 L HA -0.371 nan 4.340 nan 0.000 0.212 67 L C 2.123 178.905 176.870 -0.147 0.000 1.105 67 L CA 2.866 57.646 54.840 -0.100 0.000 0.775 67 L CB -0.777 41.221 42.059 -0.101 0.000 0.913 67 L HN -0.251 7.923 8.230 -0.094 0.000 0.440 68 K N -0.171 120.116 120.400 -0.188 0.000 2.116 68 K HA -0.273 nan 4.320 nan 0.000 0.203 68 K C 1.944 178.472 176.600 -0.120 0.000 1.052 68 K CA 3.124 59.209 56.287 -0.338 0.000 0.952 68 K CB -0.019 32.253 32.500 -0.381 0.000 0.729 68 K HN 0.025 8.069 8.250 -0.149 0.116 0.446 69 A N -1.381 121.446 122.820 0.012 0.000 1.978 69 A HA -0.177 nan 4.320 nan 0.000 0.220 69 A C 2.036 179.568 177.584 -0.086 0.000 1.170 69 A CA 2.663 54.640 52.037 -0.100 0.000 0.636 69 A CB -0.781 18.098 19.000 -0.201 0.000 0.810 69 A HN -0.171 8.002 8.150 0.038 0.000 0.448 70 R N -2.467 117.996 120.500 -0.062 0.000 2.100 70 R HA -0.101 nan 4.340 nan 0.000 0.220 70 R C 1.663 177.968 176.300 0.009 0.000 1.091 70 R CA 1.691 57.770 56.100 -0.035 0.000 0.986 70 R CB 0.461 30.737 30.300 -0.039 0.000 0.888 70 R HN -0.349 7.765 8.270 -0.074 0.111 0.444 71 A N -1.054 121.770 122.820 0.006 0.000 1.903 71 A HA -0.048 nan 4.320 nan 0.000 0.213 71 A C 0.478 178.240 177.584 0.297 0.000 1.185 71 A CA 1.569 53.665 52.037 0.098 0.000 0.628 71 A CB 0.680 19.704 19.000 0.041 0.000 0.830 71 A HN -0.578 7.430 8.150 -0.066 0.102 0.446 72 F N -2.324 117.671 119.950 0.075 0.000 2.371 72 F HA 0.082 nan 4.527 nan 0.000 0.329 72 F C -0.103 175.747 175.800 0.084 0.000 1.107 72 F CA -2.734 55.325 58.000 0.098 0.000 1.137 72 F CB 0.834 39.932 39.000 0.163 0.000 1.214 72 F HN -0.254 8.164 8.300 0.196 0.000 0.536 73 N N 1.711 120.558 118.700 0.245 0.000 2.405 73 N HA 0.025 nan 4.740 nan 0.000 0.269 73 N C 0.553 176.168 175.510 0.175 0.000 1.249 73 N CA -1.321 51.816 53.050 0.145 0.000 0.974 73 N CB 0.829 39.367 38.487 0.084 0.000 1.204 73 N HN -0.128 8.368 8.380 0.193 0.000 0.565 74 E N -1.891 118.380 120.200 0.119 0.000 2.077 74 E HA -0.309 nan 4.350 nan 0.000 0.193 74 E C 2.059 178.764 176.600 0.176 0.000 0.989 74 E CA 3.633 60.112 56.400 0.133 0.000 0.800 74 E CB -0.297 29.449 29.700 0.077 0.000 0.746 74 E HN 0.497 8.906 8.360 0.082 0.000 0.452 75 V N 0.270 120.275 119.914 0.151 0.000 2.358 75 V HA -0.355 nan 4.120 nan 0.000 0.246 75 V C 2.259 178.474 176.094 0.203 0.000 1.047 75 V CA 3.766 66.185 62.300 0.199 0.000 1.035 75 V CB -0.633 31.291 31.823 0.168 0.000 0.658 75 V HN -0.473 7.882 8.190 0.121 -0.092 0.452 76 D N 0.056 120.531 120.400 0.126 0.000 2.224 76 D HA -0.175 nan 4.640 nan 0.000 0.205 76 D C 2.166 178.572 176.300 0.177 0.000 0.965 76 D CA 2.730 56.740 54.000 0.017 0.000 0.852 76 D CB -0.420 40.218 40.800 -0.269 0.000 0.947 76 D HN -0.051 8.724 8.370 0.116 -0.335 0.494 77 F N 1.123 121.179 119.950 0.177 0.000 2.134 77 F HA -0.359 nan 4.527 nan 0.000 0.299 77 F C 0.233 176.082 175.800 0.081 0.000 1.097 77 F CA 3.352 61.477 58.000 0.209 0.000 1.264 77 F CB 0.361 39.434 39.000 0.121 0.000 1.001 77 F HN -0.030 8.426 8.300 0.403 0.086 0.479 78 R N -5.712 114.817 120.500 0.049 0.000 2.148 78 R HA -0.268 nan 4.340 nan 0.000 0.223 78 R C 0.884 176.973 176.300 -0.351 0.000 1.088 78 R CA 2.357 58.310 56.100 -0.246 0.000 0.985 78 R CB 0.266 30.274 30.300 -0.486 0.000 0.880 78 R HN -0.614 7.755 8.270 0.166 0.000 0.451 79 H N -6.209 112.931 119.070 0.116 0.000 3.360 79 H HA 0.246 nan 4.556 nan 0.000 0.262 79 H C -1.223 174.044 175.328 -0.101 0.000 1.149 79 H CA 0.050 56.133 56.048 0.060 0.000 1.181 79 H CB 2.074 31.874 29.762 0.063 0.000 1.564 79 H HN -0.467 7.689 8.280 -0.004 0.121 0.565 80 K N -1.138 119.266 120.400 0.006 0.000 2.352 80 K HA 0.744 nan 4.320 nan 0.000 0.240 80 K C -0.910 175.727 176.600 0.062 0.000 1.017 80 K CA -2.211 54.059 56.287 -0.029 0.000 0.851 80 K CB 3.135 35.567 32.500 -0.113 0.000 1.261 80 K HN -0.441 7.822 8.250 0.022 0.000 0.451 81 T N -7.565 107.050 114.554 0.103 0.000 2.899 81 T HA 0.387 nan 4.350 nan 0.000 0.284 81 T C 1.333 176.174 174.700 0.235 0.000 1.004 81 T CA -2.251 59.943 62.100 0.157 0.000 1.043 81 T CB 1.269 70.289 68.868 0.253 0.000 1.013 81 T HN 0.143 8.432 8.240 0.081 0.000 0.518 82 A N 2.492 125.317 122.820 0.009 0.000 2.178 82 A HA -0.130 nan 4.320 nan 0.000 0.218 82 A C 0.240 177.749 177.584 -0.124 0.000 1.157 82 A CA 2.475 54.420 52.037 -0.153 0.000 0.689 82 A CB -0.487 18.231 19.000 -0.470 0.000 0.787 82 A HN 0.492 8.470 8.150 -0.092 0.117 0.465 83 F N -4.226 115.829 119.950 0.175 0.000 2.797 83 F HA -0.090 nan 4.527 nan 0.000 0.302 83 F C 0.871 176.763 175.800 0.153 0.000 1.130 83 F CA -1.107 56.978 58.000 0.141 0.000 1.387 83 F CB -0.164 38.894 39.000 0.097 0.000 1.107 83 F HN -0.538 7.729 8.300 0.002 0.034 0.577 84 G N -2.283 106.701 108.800 0.306 0.000 2.175 84 G HA2 -0.416 nan 3.960 nan 0.000 0.244 84 G HA3 -0.416 nan 3.960 nan 0.000 0.244 84 G C -0.636 174.312 174.900 0.081 0.000 0.982 84 G CA -0.128 45.051 45.100 0.131 0.000 0.641 84 G HN 0.101 8.416 8.290 0.346 0.182 0.527 85 E N 0.764 121.047 120.200 0.139 0.000 2.345 85 E HA 0.037 nan 4.350 nan 0.000 0.259 85 E C -1.460 175.146 176.600 0.009 0.000 1.117 85 E CA -1.001 55.449 56.400 0.084 0.000 0.913 85 E CB 1.085 30.866 29.700 0.135 0.000 1.057 85 E HN -0.555 7.897 8.360 0.227 0.045 0.432 86 D N 0.130 120.510 120.400 -0.033 0.000 2.325 86 D HA 0.054 nan 4.640 nan 0.000 0.251 86 D C 0.241 176.446 176.300 -0.157 0.000 1.196 86 D CA -0.276 53.673 54.000 -0.085 0.000 0.866 86 D CB 0.995 41.752 40.800 -0.073 0.000 1.101 86 D HN 0.373 8.731 8.370 -0.020 0.000 0.476 87 A N 7.389 130.046 122.820 -0.272 0.000 1.883 87 A HA -0.377 nan 4.320 nan 0.000 0.217 87 A C 1.286 178.557 177.584 -0.521 0.000 1.186 87 A CA 3.615 55.375 52.037 -0.462 0.000 0.624 87 A CB -0.121 18.376 19.000 -0.837 0.000 0.822 87 A HN 0.802 8.811 8.150 -0.236 0.000 0.444 88 K N -1.982 118.075 120.400 -0.572 0.000 2.057 88 K HA -0.377 nan 4.320 nan 0.000 0.207 88 K C 2.009 178.552 176.600 -0.095 0.000 1.049 88 K CA 3.433 59.592 56.287 -0.213 0.000 0.931 88 K CB -0.150 32.341 32.500 -0.015 0.000 0.714 88 K HN 0.205 8.098 8.250 -0.596 0.000 0.440 89 S N -0.566 115.075 115.700 -0.098 0.000 2.383 89 S HA -0.228 nan 4.470 nan 0.000 0.227 89 S C 2.166 176.724 174.600 -0.071 0.000 1.026 89 S CA 3.548 61.711 58.200 -0.062 0.000 0.981 89 S CB -0.322 62.849 63.200 -0.049 0.000 0.818 89 S HN -0.426 8.047 8.310 -0.120 -0.235 0.472 90 V N 3.568 123.417 119.914 -0.107 0.000 2.287 90 V HA -0.390 nan 4.120 nan 0.000 0.248 90 V C 1.825 177.856 176.094 -0.106 0.000 1.053 90 V CA 4.462 66.678 62.300 -0.141 0.000 1.027 90 V CB -1.220 30.416 31.823 -0.312 0.000 0.646 90 V HN -0.457 7.657 8.190 -0.127 0.000 0.447 91 L N -0.312 120.865 121.223 -0.077 0.000 1.976 91 L HA -0.500 nan 4.340 nan 0.000 0.209 91 L C 1.441 178.262 176.870 -0.081 0.000 1.071 91 L CA 3.727 58.543 54.840 -0.040 0.000 0.746 91 L CB -0.640 41.455 42.059 0.059 0.000 0.890 91 L HN 0.243 8.410 8.230 -0.105 0.000 0.432 92 D N -2.045 118.327 120.400 -0.047 0.000 2.182 92 D HA -0.289 nan 4.640 nan 0.000 0.201 92 D C 2.770 179.036 176.300 -0.057 0.000 0.986 92 D CA 3.693 57.665 54.000 -0.047 0.000 0.847 92 D CB -0.563 40.222 40.800 -0.024 0.000 0.942 92 D HN 0.366 8.718 8.370 -0.030 0.000 0.467 93 G N -0.707 108.062 108.800 -0.052 0.000 2.402 93 G HA2 -0.302 nan 3.960 nan 0.000 0.216 93 G HA3 -0.302 nan 3.960 nan 0.000 0.216 93 G C 1.126 175.995 174.900 -0.052 0.000 1.162 93 G CA 2.226 47.302 45.100 -0.040 0.000 0.777 93 G HN 0.333 8.476 8.290 -0.052 0.116 0.539 94 T N 5.388 119.892 114.554 -0.083 0.000 2.812 94 T HA -0.198 nan 4.350 nan 0.000 0.264 94 T C 2.268 176.855 174.700 -0.189 0.000 1.042 94 T CA 4.721 66.745 62.100 -0.126 0.000 1.140 94 T CB -0.358 68.376 68.868 -0.224 0.000 0.870 94 T HN -0.174 7.919 8.240 -0.090 0.093 0.445 95 V N 1.510 121.296 119.914 -0.214 0.000 2.332 95 V HA -0.430 nan 4.120 nan 0.000 0.248 95 V C 1.391 177.417 176.094 -0.112 0.000 1.055 95 V CA 4.392 66.581 62.300 -0.186 0.000 1.038 95 V CB -1.081 30.644 31.823 -0.163 0.000 0.651 95 V HN 0.289 8.353 8.190 -0.210 0.000 0.450 96 A N -1.370 121.402 122.820 -0.081 0.000 1.908 96 A HA -0.405 nan 4.320 nan 0.000 0.218 96 A C 1.801 179.360 177.584 -0.042 0.000 1.181 96 A CA 3.376 55.382 52.037 -0.052 0.000 0.627 96 A CB -0.768 18.210 19.000 -0.037 0.000 0.818 96 A HN -0.139 7.961 8.150 -0.083 0.000 0.445 97 K N -1.840 118.535 120.400 -0.041 0.000 2.057 97 K HA -0.291 nan 4.320 nan 0.000 0.207 97 K C 2.495 179.081 176.600 -0.024 0.000 1.049 97 K CA 2.781 59.055 56.287 -0.022 0.000 0.931 97 K CB 0.035 32.529 32.500 -0.010 0.000 0.714 97 K HN -0.613 7.608 8.250 -0.049 0.000 0.440 98 M N -0.708 118.862 119.600 -0.050 0.000 2.132 98 M HA -0.224 nan 4.480 nan 0.000 0.263 98 M C 1.705 177.982 176.300 -0.039 0.000 1.065 98 M CA 1.948 57.218 55.300 -0.049 0.000 1.122 98 M CB 0.082 32.623 32.600 -0.099 0.000 1.365 98 M HN -0.550 7.696 8.290 -0.075 0.000 0.411 99 N N -1.007 117.665 118.700 -0.047 0.000 2.453 99 N HA -0.169 nan 4.740 nan 0.000 0.183 99 N C 0.954 176.452 175.510 -0.020 0.000 1.041 99 N CA 2.065 55.094 53.050 -0.035 0.000 0.900 99 N CB -0.382 38.082 38.487 -0.039 0.000 0.961 99 N HN -0.080 8.264 8.380 -0.060 0.000 0.443 100 A N -2.544 120.266 122.820 -0.016 0.000 2.275 100 A HA 0.067 nan 4.320 nan 0.000 0.212 100 A C -0.558 177.028 177.584 0.004 0.000 1.201 100 A CA -0.379 51.655 52.037 -0.005 0.000 0.843 100 A CB -0.094 18.903 19.000 -0.004 0.000 0.873 100 A HN -0.802 7.179 8.150 -0.021 0.157 0.492 101 A N -1.132 121.690 122.820 0.004 0.000 2.492 101 A HA -0.075 nan 4.320 nan 0.000 0.254 101 A C 0.019 177.616 177.584 0.021 0.000 1.091 101 A CA 0.133 52.181 52.037 0.018 0.000 0.768 101 A CB 0.330 19.342 19.000 0.021 0.000 1.028 101 A HN -0.520 7.427 8.150 -0.005 0.200 0.498 102 K N 2.271 122.691 120.400 0.033 0.000 2.432 102 K HA -0.124 nan 4.320 nan 0.000 0.196 102 K C -1.236 175.393 176.600 0.049 0.000 1.038 102 K CA 1.316 57.625 56.287 0.037 0.000 0.986 102 K CB 0.124 32.648 32.500 0.040 0.000 0.782 102 K HN 0.168 8.824 8.250 0.038 -0.383 0.485 103 D N -4.459 115.976 120.400 0.059 0.000 2.710 103 D HA 0.034 nan 4.640 nan 0.000 0.276 103 D C -0.571 175.736 176.300 0.011 0.000 1.267 103 D CA -1.188 52.847 54.000 0.058 0.000 0.772 103 D CB 1.010 41.904 40.800 0.155 0.000 1.299 103 D HN -0.679 7.680 8.370 0.056 0.044 0.421 104 K N -0.616 119.714 120.400 -0.118 0.000 2.209 104 K HA -0.223 nan 4.320 nan 0.000 0.204 104 K C 1.469 177.911 176.600 -0.264 0.000 1.048 104 K CA 2.857 58.991 56.287 -0.254 0.000 0.940 104 K CB -0.538 31.698 32.500 -0.440 0.000 0.729 104 K HN 0.359 8.533 8.250 -0.127 0.000 0.451 105 W N -0.960 120.365 121.300 0.042 0.000 2.436 105 W HA -0.249 nan 4.660 nan 0.000 0.284 105 W C 2.159 178.711 176.519 0.056 0.000 1.225 105 W CA 2.792 60.168 57.345 0.052 0.000 1.271 105 W CB -0.205 29.273 29.460 0.031 0.000 1.114 105 W HN -0.701 7.452 8.180 -0.180 -0.082 0.559 106 E N -0.066 120.267 120.200 0.222 0.000 2.046 106 E HA -0.346 nan 4.350 nan 0.000 0.190 106 E C 2.176 178.843 176.600 0.111 0.000 0.982 106 E CA 2.842 59.328 56.400 0.144 0.000 0.800 106 E CB -0.155 29.611 29.700 0.109 0.000 0.756 106 E HN -0.227 8.335 8.360 0.200 -0.082 0.449 107 A N -1.241 121.623 122.820 0.074 0.000 1.933 107 A HA -0.289 nan 4.320 nan 0.000 0.218 107 A C 1.715 179.363 177.584 0.107 0.000 1.175 107 A CA 3.168 55.242 52.037 0.061 0.000 0.628 107 A CB -0.961 18.050 19.000 0.018 0.000 0.814 107 A HN 0.066 8.249 8.150 0.055 0.000 0.444 108 E N -1.475 118.794 120.200 0.114 0.000 2.077 108 E HA -0.361 nan 4.350 nan 0.000 0.193 108 E C 2.103 178.865 176.600 0.270 0.000 0.989 108 E CA 3.253 59.753 56.400 0.166 0.000 0.800 108 E CB -0.185 29.610 29.700 0.158 0.000 0.746 108 E HN -0.111 8.286 8.360 0.080 0.010 0.452 109 K N -1.740 118.821 120.400 0.267 0.000 2.097 109 K HA -0.235 nan 4.320 nan 0.000 0.205 109 K C 2.424 179.169 176.600 0.242 0.000 1.050 109 K CA 2.471 58.922 56.287 0.274 0.000 0.938 109 K CB -0.389 32.193 32.500 0.135 0.000 0.718 109 K HN -0.761 7.621 8.250 0.221 0.000 0.442 110 I N -1.777 118.910 120.570 0.195 0.000 2.233 110 I HA -0.413 nan 4.170 nan 0.000 0.243 110 I C 1.665 177.930 176.117 0.247 0.000 1.093 110 I CA 3.706 65.113 61.300 0.178 0.000 1.380 110 I CB 0.155 38.214 38.000 0.098 0.000 1.067 110 I HN -0.712 7.590 8.210 0.168 0.009 0.413 111 H N 0.377 119.527 119.070 0.134 0.000 2.319 111 H HA -0.208 nan 4.556 nan 0.000 0.299 111 H C 0.890 176.359 175.328 0.235 0.000 1.092 111 H CA 2.976 59.114 56.048 0.150 0.000 1.302 111 H CB 0.608 30.419 29.762 0.081 0.000 1.373 111 H HN -0.725 7.716 8.280 0.268 0.000 0.497 112 I N -3.779 117.017 120.570 0.377 0.000 3.004 112 I HA -0.398 nan 4.170 nan 0.000 0.287 112 I C 1.100 177.416 176.117 0.331 0.000 1.144 112 I CA 1.974 63.447 61.300 0.289 0.000 1.353 112 I CB 0.283 38.405 38.000 0.203 0.000 1.417 112 I HN -0.446 7.967 8.210 0.340 0.000 0.602 113 G N 3.178 112.145 108.800 0.278 0.000 4.039 113 G HA2 -0.465 nan 3.960 nan 0.000 0.220 113 G HA3 -0.465 nan 3.960 nan 0.000 0.220 113 G C 0.726 175.805 174.900 0.298 0.000 1.391 113 G CA 1.572 46.820 45.100 0.246 0.000 0.920 113 G HN -0.180 8.360 8.290 0.235 -0.109 0.599 114 F N 4.128 124.230 119.950 0.253 0.000 2.113 114 F HA -0.241 nan 4.527 nan 0.000 0.297 114 F C 0.849 176.897 175.800 0.414 0.000 1.103 114 F CA 2.899 61.099 58.000 0.334 0.000 1.248 114 F CB 0.236 39.359 39.000 0.205 0.000 0.999 114 F HN -0.499 8.044 8.300 0.486 0.048 0.475 115 R N -1.855 118.871 120.500 0.376 0.000 2.073 115 R HA -0.433 nan 4.340 nan 0.000 0.234 115 R C 2.389 178.778 176.300 0.149 0.000 1.134 115 R CA 4.248 60.552 56.100 0.340 0.000 0.952 115 R CB -0.486 30.041 30.300 0.379 0.000 0.850 115 R HN -0.523 8.060 8.270 0.521 0.000 0.433 116 Q N -2.079 117.795 119.800 0.124 0.000 2.170 116 Q HA -0.234 nan 4.340 nan 0.000 0.203 116 Q C 1.957 177.933 176.000 -0.039 0.000 0.976 116 Q CA 2.793 58.625 55.803 0.049 0.000 0.858 116 Q CB -0.329 28.447 28.738 0.064 0.000 0.907 116 Q HN 0.108 8.562 8.270 0.180 -0.076 0.433 117 A N -2.012 120.738 122.820 -0.117 0.000 1.997 117 A HA 0.012 nan 4.320 nan 0.000 0.212 117 A C 0.920 178.152 177.584 -0.586 0.000 1.178 117 A CA 1.784 53.593 52.037 -0.379 0.000 0.698 117 A CB 0.397 19.067 19.000 -0.549 0.000 0.842 117 A HN -0.211 7.921 8.150 -0.030 0.000 0.458 118 Y N -4.869 115.354 120.300 -0.129 0.000 2.500 118 Y HA 0.081 nan 4.550 nan 0.000 0.246 118 Y C -0.868 174.813 175.900 -0.366 0.000 1.146 118 Y CA -0.537 57.441 58.100 -0.203 0.000 1.230 118 Y CB 1.326 39.577 38.460 -0.349 0.000 1.214 118 Y HN -0.391 7.788 8.280 -0.170 0.000 0.526 119 K N 2.911 123.097 120.400 -0.357 0.000 2.489 119 K HA -0.048 nan 4.320 nan 0.000 0.278 119 K C -2.105 174.128 176.600 -0.612 0.000 1.000 119 K CA -0.968 54.813 56.287 -0.843 0.000 1.012 119 K CB 0.473 32.720 32.500 -0.422 0.000 0.903 119 K HN -0.651 7.478 8.250 -0.202 0.000 0.485 120 P HA -0.091 nan 4.420 nan 0.000 0.264 120 P C -1.388 175.754 177.300 -0.263 0.000 1.179 120 P CA -0.565 62.322 63.100 -0.356 0.000 0.763 120 P CB -0.678 30.850 31.700 -0.286 0.000 0.806 121 P HA 0.240 nan 4.420 nan 0.000 0.253 121 P C 0.044 177.206 177.300 -0.230 0.000 1.459 121 P CA 0.158 63.134 63.100 -0.206 0.000 0.908 121 P CB -0.331 31.269 31.700 -0.167 0.000 1.470 122 I N 1.304 121.741 120.570 -0.222 0.000 2.130 122 I HA -0.218 nan 4.170 nan 0.000 0.234 122 I C -0.013 176.055 176.117 -0.082 0.000 1.067 122 I CA 1.822 63.006 61.300 -0.193 0.000 1.339 122 I CB -0.286 37.635 38.000 -0.133 0.000 1.073 122 I HN -0.040 7.958 8.210 -0.232 0.074 0.405 123 M N -0.535 119.050 119.600 -0.025 0.000 2.277 123 M HA 0.223 nan 4.480 nan 0.000 0.350 123 M C -2.184 174.111 176.300 -0.009 0.000 1.180 123 M CA -2.189 53.141 55.300 0.051 0.000 1.103 123 M CB 0.926 33.629 32.600 0.172 0.000 1.577 123 M HN -0.779 7.459 8.290 -0.087 0.000 0.459 124 P HA -0.071 nan 4.420 nan 0.000 0.264 124 P C 0.134 177.515 177.300 0.134 0.000 1.183 124 P CA -0.339 62.770 63.100 0.016 0.000 0.763 124 P CB 0.173 31.934 31.700 0.102 0.000 0.807 125 V N 2.376 122.330 119.914 0.067 0.000 2.594 125 V HA -0.308 nan 4.120 nan 0.000 0.253 125 V C 1.510 177.700 176.094 0.160 0.000 1.069 125 V CA 3.335 65.720 62.300 0.142 0.000 1.082 125 V CB -0.304 31.569 31.823 0.083 0.000 0.680 125 V HN 0.425 8.615 8.190 0.000 0.000 0.469 126 N N -0.640 118.097 118.700 0.062 0.000 2.205 126 N HA -0.244 nan 4.740 nan 0.000 0.186 126 N C 2.270 177.729 175.510 -0.086 0.000 1.015 126 N CA 3.159 56.176 53.050 -0.055 0.000 0.862 126 N CB -0.687 37.684 38.487 -0.194 0.000 0.986 126 N HN 0.383 8.774 8.380 0.045 0.016 0.429 127 Y N -0.892 119.478 120.300 0.116 0.000 2.365 127 Y HA -0.220 nan 4.550 nan 0.000 0.293 127 Y C 1.952 177.970 175.900 0.196 0.000 1.119 127 Y CA 3.079 61.256 58.100 0.129 0.000 1.203 127 Y CB 0.200 38.735 38.460 0.125 0.000 1.026 127 Y HN -0.524 7.901 8.280 0.276 0.021 0.549 128 F N 1.480 121.586 119.950 0.260 0.000 2.113 128 F HA -0.348 nan 4.527 nan 0.000 0.297 128 F C 1.087 177.025 175.800 0.230 0.000 1.103 128 F CA 4.168 62.329 58.000 0.268 0.000 1.248 128 F CB 0.468 39.561 39.000 0.154 0.000 0.999 128 F HN -0.326 8.199 8.300 0.504 0.077 0.475 129 L N -3.785 117.550 121.223 0.186 0.000 2.376 129 L HA -0.348 nan 4.340 nan 0.000 0.219 129 L C 1.724 178.586 176.870 -0.014 0.000 1.133 129 L CA 2.387 57.261 54.840 0.057 0.000 0.816 129 L CB -0.777 41.353 42.059 0.119 0.000 0.933 129 L HN 0.234 8.644 8.230 0.300 0.000 0.449 130 D N -0.393 120.006 120.400 -0.002 0.000 2.213 130 D HA -0.113 nan 4.640 nan 0.000 0.205 130 D C 2.118 178.366 176.300 -0.086 0.000 0.961 130 D CA 2.675 56.654 54.000 -0.034 0.000 0.853 130 D CB -0.087 40.700 40.800 -0.022 0.000 0.967 130 D HN -0.626 7.650 8.370 0.049 0.123 0.496 131 G N -0.197 108.540 108.800 -0.105 0.000 2.418 131 G HA2 -0.336 nan 3.960 nan 0.000 0.217 131 G HA3 -0.336 nan 3.960 nan 0.000 0.217 131 G C 1.448 176.138 174.900 -0.350 0.000 1.158 131 G CA 1.923 46.849 45.100 -0.291 0.000 0.771 131 G HN -0.144 8.074 8.290 -0.008 0.068 0.545 132 E N 1.709 121.743 120.200 -0.276 0.000 2.085 132 E HA -0.348 nan 4.350 nan 0.000 0.194 132 E C 2.452 178.992 176.600 -0.101 0.000 0.994 132 E CA 3.327 59.623 56.400 -0.173 0.000 0.801 132 E CB -0.439 29.204 29.700 -0.095 0.000 0.743 132 E HN 0.045 8.231 8.360 -0.290 0.000 0.453 133 R N -1.990 118.455 120.500 -0.091 0.000 2.152 133 R HA -0.325 nan 4.340 nan 0.000 0.232 133 R C 1.717 177.968 176.300 -0.081 0.000 1.117 133 R CA 2.933 58.995 56.100 -0.062 0.000 0.981 133 R CB 0.104 30.374 30.300 -0.050 0.000 0.870 133 R HN -0.383 7.737 8.270 -0.097 0.092 0.451 134 Q N -2.451 117.270 119.800 -0.131 0.000 2.304 134 Q HA -0.155 nan 4.340 nan 0.000 0.204 134 Q C 2.753 178.658 176.000 -0.158 0.000 0.936 134 Q CA 2.222 57.945 55.803 -0.133 0.000 0.878 134 Q CB 0.428 29.077 28.738 -0.149 0.000 0.983 134 Q HN -0.672 7.359 8.270 -0.168 0.139 0.516 135 L N -0.155 120.912 121.223 -0.260 0.000 1.989 135 L HA -0.325 nan 4.340 nan 0.000 0.211 135 L C 2.195 179.003 176.870 -0.103 0.000 1.071 135 L CA 3.105 57.761 54.840 -0.308 0.000 0.749 135 L CB -0.641 40.985 42.059 -0.722 0.000 0.890 135 L HN 0.490 8.528 8.230 -0.319 0.000 0.431 136 G N -3.983 104.819 108.800 0.003 0.000 2.462 136 G HA2 -0.381 nan 3.960 nan 0.000 0.220 136 G HA3 -0.381 nan 3.960 nan 0.000 0.220 136 G C 0.802 175.726 174.900 0.041 0.000 1.121 136 G CA 2.676 47.860 45.100 0.140 0.000 0.758 136 G HN -0.252 7.999 8.290 -0.064 0.000 0.559 137 T N 3.888 118.438 114.554 -0.006 0.000 2.770 137 T HA -0.218 nan 4.350 nan 0.000 0.263 137 T C 1.842 176.530 174.700 -0.021 0.000 1.039 137 T CA 4.844 66.932 62.100 -0.019 0.000 1.142 137 T CB -0.242 68.606 68.868 -0.033 0.000 0.868 137 T HN -0.694 7.471 8.240 -0.030 0.056 0.435 138 R N 1.883 122.366 120.500 -0.029 0.000 2.073 138 R HA -0.121 nan 4.340 nan 0.000 0.229 138 R C 1.752 178.043 176.300 -0.015 0.000 1.120 138 R CA 2.222 58.306 56.100 -0.027 0.000 0.967 138 R CB -0.773 29.503 30.300 -0.040 0.000 0.862 138 R HN -0.632 7.613 8.270 -0.042 0.000 0.436 139 L N 0.141 121.370 121.223 0.009 0.000 1.989 139 L HA -0.366 nan 4.340 nan 0.000 0.211 139 L C 1.766 178.628 176.870 -0.012 0.000 1.071 139 L CA 3.509 58.359 54.840 0.016 0.000 0.749 139 L CB -0.244 41.868 42.059 0.088 0.000 0.890 139 L HN 0.130 8.371 8.230 0.019 0.000 0.431 140 M N -2.327 117.269 119.600 -0.008 0.000 2.132 140 M HA -0.528 nan 4.480 nan 0.000 0.263 140 M C 2.319 178.601 176.300 -0.030 0.000 1.065 140 M CA 4.369 59.655 55.300 -0.024 0.000 1.122 140 M CB -0.277 32.308 32.600 -0.024 0.000 1.365 140 M HN 0.122 8.310 8.290 0.007 0.106 0.411 141 E N -0.474 119.710 120.200 -0.026 0.000 2.130 141 E HA -0.373 nan 4.350 nan 0.000 0.196 141 E C 2.068 178.651 176.600 -0.028 0.000 0.998 141 E CA 2.840 59.224 56.400 -0.026 0.000 0.806 141 E CB -0.188 29.498 29.700 -0.023 0.000 0.738 141 E HN -0.063 8.284 8.360 -0.022 0.000 0.459 142 L N -4.088 117.113 121.223 -0.036 0.000 2.162 142 L HA -0.154 nan 4.340 nan 0.000 0.205 142 L C 2.548 179.375 176.870 -0.071 0.000 1.086 142 L CA 2.396 57.205 54.840 -0.050 0.000 0.778 142 L CB 0.202 42.225 42.059 -0.059 0.000 0.928 142 L HN -0.226 7.894 8.230 -0.034 0.089 0.446 143 R N -0.870 119.585 120.500 -0.074 0.000 2.115 143 R HA -0.258 nan 4.340 nan 0.000 0.226 143 R C 1.825 178.145 176.300 0.033 0.000 1.100 143 R CA 3.135 59.188 56.100 -0.079 0.000 0.980 143 R CB 0.100 30.359 30.300 -0.068 0.000 0.875 143 R HN 0.165 8.398 8.270 -0.061 0.000 0.445 144 N N -3.079 115.636 118.700 0.025 0.000 2.336 144 N HA -0.005 nan 4.740 nan 0.000 0.189 144 N C -0.803 174.722 175.510 0.026 0.000 1.113 144 N CA 0.138 53.208 53.050 0.034 0.000 0.858 144 N CB 0.697 39.130 38.487 -0.090 0.000 0.970 144 N HN -0.324 8.021 8.380 -0.014 0.026 0.471 145 L N 1.785 123.018 121.223 0.016 0.000 2.313 145 L HA -0.041 nan 4.340 nan 0.000 0.282 145 L C -1.025 175.863 176.870 0.030 0.000 1.092 145 L CA 0.355 55.203 54.840 0.014 0.000 0.831 145 L CB 0.334 42.394 42.059 0.001 0.000 1.159 145 L HN -0.973 7.188 8.230 0.004 0.072 0.442 146 N N 2.174 120.902 118.700 0.046 0.000 2.714 146 N HA -0.441 nan 4.740 nan 0.000 0.253 146 N C 0.645 176.189 175.510 0.056 0.000 1.024 146 N CA 1.304 54.391 53.050 0.062 0.000 0.726 146 N CB -1.575 36.940 38.487 0.047 0.000 0.908 146 N HN 0.607 9.013 8.380 0.043 0.000 0.542 147 Y N 0.557 120.764 120.300 -0.155 0.000 2.224 147 Y HA -0.401 nan 4.550 nan 0.000 0.289 147 Y C -0.160 175.541 175.900 -0.331 0.000 1.146 147 Y CA 3.528 61.437 58.100 -0.318 0.000 1.182 147 Y CB 0.420 38.564 38.460 -0.527 0.000 0.983 147 Y HN -0.465 7.877 8.280 0.103 0.000 0.524 148 Y N -5.330 115.070 120.300 0.168 0.000 2.532 148 Y HA -0.027 nan 4.550 nan 0.000 0.283 148 Y C -0.485 175.438 175.900 0.039 0.000 1.181 148 Y CA -0.130 58.022 58.100 0.086 0.000 1.256 148 Y CB -1.084 37.449 38.460 0.121 0.000 1.112 148 Y HN -0.277 8.101 8.280 0.164 0.000 0.521 149 D N -0.723 119.747 120.400 0.117 0.000 2.271 149 D HA 0.006 nan 4.640 nan 0.000 0.206 149 D C 0.266 176.602 176.300 0.060 0.000 0.967 149 D CA 1.415 55.468 54.000 0.088 0.000 0.867 149 D CB 0.452 41.294 40.800 0.069 0.000 0.960 149 D HN -0.383 7.957 8.370 0.062 0.068 0.509 150 T N 3.318 117.893 114.554 0.035 0.000 2.749 150 T HA 0.270 nan 4.350 nan 0.000 0.295 150 T C -1.748 172.974 174.700 0.036 0.000 0.936 150 T CA -1.476 60.645 62.100 0.034 0.000 1.060 150 T CB 0.213 69.101 68.868 0.033 0.000 0.904 150 T HN -0.127 8.117 8.240 0.008 0.000 0.500 151 P HA 0.055 nan 4.420 nan 0.000 0.268 151 P C 0.749 178.069 177.300 0.034 0.000 1.208 151 P CA -0.721 62.403 63.100 0.039 0.000 0.777 151 P CB 0.968 32.689 31.700 0.034 0.000 0.875 152 L N 2.571 123.815 121.223 0.036 0.000 2.079 152 L HA -0.418 nan 4.340 nan 0.000 0.210 152 L C 2.227 179.116 176.870 0.032 0.000 1.081 152 L CA 3.388 58.248 54.840 0.033 0.000 0.752 152 L CB -0.578 41.503 42.059 0.036 0.000 0.896 152 L HN 0.347 8.601 8.230 0.040 0.000 0.433 153 E N -2.282 117.937 120.200 0.030 0.000 2.153 153 E HA -0.321 nan 4.350 nan 0.000 0.194 153 E C 2.697 179.309 176.600 0.019 0.000 0.988 153 E CA 3.296 59.711 56.400 0.026 0.000 0.811 153 E CB -0.848 28.866 29.700 0.024 0.000 0.746 153 E HN 0.322 8.700 8.360 0.031 0.000 0.466 154 E N -0.048 120.164 120.200 0.020 0.000 2.076 154 E HA -0.161 nan 4.350 nan 0.000 0.190 154 E C 2.171 178.785 176.600 0.023 0.000 0.979 154 E CA 2.083 58.492 56.400 0.015 0.000 0.807 154 E CB -0.541 29.171 29.700 0.020 0.000 0.761 154 E HN -0.777 7.597 8.360 0.024 0.000 0.454 155 L N 0.069 121.318 121.223 0.043 0.000 2.083 155 L HA -0.311 nan 4.340 nan 0.000 0.209 155 L C 1.820 178.729 176.870 0.065 0.000 1.083 155 L CA 2.904 57.790 54.840 0.076 0.000 0.752 155 L CB -0.309 41.785 42.059 0.058 0.000 0.899 155 L HN 0.070 8.323 8.230 0.038 0.000 0.433 156 R N -1.656 118.868 120.500 0.039 0.000 2.096 156 R HA -0.440 nan 4.340 nan 0.000 0.235 156 R C 2.480 178.784 176.300 0.007 0.000 1.127 156 R CA 4.197 60.315 56.100 0.031 0.000 0.968 156 R CB -0.404 29.912 30.300 0.027 0.000 0.861 156 R HN 0.247 8.538 8.270 0.034 0.000 0.440 157 K N -0.519 119.873 120.400 -0.012 0.000 2.062 157 K HA -0.236 nan 4.320 nan 0.000 0.205 157 K C 2.382 178.919 176.600 -0.104 0.000 1.051 157 K CA 2.591 58.851 56.287 -0.045 0.000 0.941 157 K CB -0.304 32.171 32.500 -0.042 0.000 0.719 157 K HN -0.673 7.492 8.250 -0.002 0.083 0.440 158 Q N -1.686 118.037 119.800 -0.129 0.000 2.050 158 Q HA -0.282 nan 4.340 nan 0.000 0.202 158 Q C 1.596 177.349 176.000 -0.411 0.000 0.980 158 Q CA 2.888 58.485 55.803 -0.343 0.000 0.840 158 Q CB 0.294 28.877 28.738 -0.259 0.000 0.898 158 Q HN -0.124 8.109 8.270 -0.062 0.000 0.424 159 R N -2.666 117.786 120.500 -0.079 0.000 2.092 159 R HA -0.190 nan 4.340 nan 0.000 0.231 159 R C 0.657 176.959 176.300 0.004 0.000 1.119 159 R CA 0.159 56.297 56.100 0.063 0.000 0.970 159 R CB 0.697 31.098 30.300 0.168 0.000 0.864 159 R HN -0.141 8.148 8.270 0.032 0.000 0.440 160 G N -1.849 106.935 108.800 -0.027 0.000 2.270 160 G HA2 -0.400 nan 3.960 nan 0.000 0.224 160 G HA3 -0.400 nan 3.960 nan 0.000 0.224 160 G C -1.295 173.610 174.900 0.008 0.000 1.079 160 G CA -0.242 44.843 45.100 -0.025 0.000 0.807 160 G HN -0.249 7.950 8.290 -0.030 0.073 0.492 161 V N -0.655 119.268 119.914 0.014 0.000 2.716 161 V HA 0.184 nan 4.120 nan 0.000 0.304 161 V C -0.400 175.701 176.094 0.012 0.000 1.053 161 V CA -1.557 60.755 62.300 0.021 0.000 0.984 161 V CB 2.140 33.980 31.823 0.029 0.000 1.021 161 V HN -0.533 7.661 8.190 0.007 0.000 0.467 162 R N 4.781 125.288 120.500 0.012 0.000 2.198 162 R HA 0.131 nan 4.340 nan 0.000 0.339 162 R C -0.774 175.536 176.300 0.017 0.000 1.020 162 R CA -0.561 55.545 56.100 0.010 0.000 0.864 162 R CB 0.543 30.847 30.300 0.006 0.000 1.105 162 R HN 0.226 8.503 8.270 0.012 0.000 0.463 163 V N 6.577 126.506 119.914 0.025 0.000 2.425 163 V HA -0.080 nan 4.120 nan 0.000 0.276 163 V C 0.759 176.884 176.094 0.052 0.000 1.017 163 V CA 0.965 63.291 62.300 0.043 0.000 1.062 163 V CB -0.995 30.862 31.823 0.057 0.000 0.997 163 V HN 0.465 8.668 8.190 0.021 0.000 0.476 164 V N 4.358 124.304 119.914 0.053 0.000 2.825 164 V HA -0.064 nan 4.120 nan 0.000 0.246 164 V C -0.055 176.106 176.094 0.111 0.000 1.068 164 V CA 0.544 62.877 62.300 0.055 0.000 1.088 164 V CB 0.415 32.255 31.823 0.028 0.000 0.733 164 V HN 0.698 8.913 8.190 0.042 0.000 0.468 165 H N 0.000 119.068 119.070 -0.003 0.000 2.539 165 H HA 0.000 nan 4.556 nan 0.000 0.296 165 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 165 H CB 0.000 29.762 29.762 0.001 0.000 1.292 165 H HN 0.000 8.344 8.280 0.107 0.000 0.496