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_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 0.000 176.841 176.870 -0.049 0.000 1.165 4 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 4 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 5 G N -0.042 108.720 108.800 -0.062 0.000 2.653 5 G HA2 0.093 nan 3.960 nan 0.000 0.265 5 G HA3 0.093 nan 3.960 nan 0.000 0.265 5 G C -0.756 174.059 174.900 -0.143 0.000 1.237 5 G CA -0.549 44.498 45.100 -0.087 0.000 0.946 5 G HN -0.007 8.249 8.290 -0.056 0.000 0.522 6 I N -1.088 119.359 120.570 -0.205 0.000 2.286 6 I HA -0.054 nan 4.170 nan 0.000 0.245 6 I C 0.910 176.745 176.117 -0.470 0.000 1.104 6 I CA 1.658 62.743 61.300 -0.357 0.000 1.397 6 I CB 0.320 38.021 38.000 -0.498 0.000 1.072 6 I HN 0.043 8.151 8.210 -0.170 0.000 0.417 7 H N -2.862 116.103 119.070 -0.175 0.000 2.622 7 H HA 0.196 nan 4.556 nan 0.000 0.269 7 H C -0.803 174.305 175.328 -0.368 0.000 0.977 7 H CA 0.025 55.913 56.048 -0.267 0.000 1.179 7 H CB 0.617 30.273 29.762 -0.176 0.000 1.458 7 H HN -0.121 8.026 8.280 -0.222 0.000 0.531 8 S N -1.897 113.689 115.700 -0.190 0.000 2.566 8 S HA 0.111 nan 4.470 nan 0.000 0.273 8 S C -2.219 172.291 174.600 -0.150 0.000 1.157 8 S CA -1.003 57.071 58.200 -0.210 0.000 0.938 8 S CB 1.237 64.365 63.200 -0.120 0.000 1.087 8 S HN -0.518 7.703 8.310 -0.149 0.000 0.474 9 N N 1.210 119.825 118.700 -0.142 0.000 3.116 9 N HA 0.029 nan 4.740 nan 0.000 0.244 9 N C -0.529 174.960 175.510 -0.036 0.000 1.485 9 N CA -0.078 52.925 53.050 -0.078 0.000 0.884 9 N CB 1.818 40.257 38.487 -0.079 0.000 1.415 9 N HN -0.131 8.144 8.380 -0.176 0.000 0.524 10 D N -0.964 119.433 120.400 -0.005 0.000 2.116 10 D HA -0.308 nan 4.640 nan 0.000 0.193 10 D C 1.819 178.158 176.300 0.064 0.000 0.998 10 D CA 4.415 58.430 54.000 0.025 0.000 0.836 10 D CB -0.483 40.333 40.800 0.026 0.000 0.951 10 D HN 0.518 8.882 8.370 -0.010 0.000 0.449 11 T N -0.450 114.155 114.554 0.085 0.000 2.821 11 T HA -0.204 nan 4.350 nan 0.000 0.267 11 T C 2.140 177.004 174.700 0.274 0.000 1.046 11 T CA 3.256 65.469 62.100 0.188 0.000 1.139 11 T CB -0.261 68.725 68.868 0.197 0.000 0.871 11 T HN -0.523 7.813 8.240 0.052 -0.064 0.454 12 R N 0.984 121.568 120.500 0.140 0.000 2.096 12 R HA -0.384 nan 4.340 nan 0.000 0.235 12 R C 2.131 178.571 176.300 0.234 0.000 1.127 12 R CA 3.884 60.081 56.100 0.163 0.000 0.968 12 R CB -0.288 29.867 30.300 -0.241 0.000 0.861 12 R HN 0.133 8.803 8.270 0.042 -0.375 0.440 13 D N -0.232 120.240 120.400 0.119 0.000 2.097 13 D HA -0.227 nan 4.640 nan 0.000 0.195 13 D C 2.104 178.472 176.300 0.114 0.000 0.989 13 D CA 3.164 57.226 54.000 0.104 0.000 0.827 13 D CB -0.535 40.295 40.800 0.049 0.000 0.966 13 D HN -0.216 8.115 8.370 0.062 0.077 0.456 14 A N -0.470 122.415 122.820 0.108 0.000 1.908 14 A HA -0.242 nan 4.320 nan 0.000 0.218 14 A C 2.143 179.716 177.584 -0.018 0.000 1.181 14 A CA 2.934 54.984 52.037 0.022 0.000 0.627 14 A CB -0.656 18.343 19.000 -0.001 0.000 0.818 14 A HN 0.101 8.325 8.150 0.123 0.000 0.445 15 W N -2.496 118.850 121.300 0.077 0.000 2.418 15 W HA -0.325 nan 4.660 nan 0.000 0.292 15 W C 1.905 178.441 176.519 0.027 0.000 1.213 15 W CA 4.310 61.696 57.345 0.068 0.000 1.283 15 W CB 0.216 29.734 29.460 0.097 0.000 1.119 15 W HN -0.269 8.170 8.180 0.431 0.000 0.542 16 V N -0.947 119.123 119.914 0.260 0.000 2.626 16 V HA -0.501 nan 4.120 nan 0.000 0.252 16 V C 1.258 177.347 176.094 -0.008 0.000 1.067 16 V CA 3.399 65.773 62.300 0.125 0.000 1.081 16 V CB -0.801 31.115 31.823 0.154 0.000 0.686 16 V HN 0.130 8.512 8.190 0.319 0.000 0.468 17 N N -0.096 118.582 118.700 -0.036 0.000 2.106 17 N HA -0.290 nan 4.740 nan 0.000 0.188 17 N C 1.840 177.147 175.510 -0.338 0.000 1.029 17 N CA 3.345 56.293 53.050 -0.169 0.000 0.848 17 N CB 0.101 38.536 38.487 -0.086 0.000 1.007 17 N HN -0.454 7.925 8.380 0.023 0.015 0.423 18 K N -0.993 119.292 120.400 -0.192 0.000 2.097 18 K HA -0.269 nan 4.320 nan 0.000 0.206 18 K C 2.845 179.378 176.600 -0.111 0.000 1.049 18 K CA 2.712 58.909 56.287 -0.149 0.000 0.933 18 K CB -0.333 32.013 32.500 -0.257 0.000 0.717 18 K HN -0.443 7.720 8.250 -0.145 0.000 0.442 19 I N 0.796 121.333 120.570 -0.056 0.000 2.286 19 I HA -0.457 nan 4.170 nan 0.000 0.248 19 I C 1.277 177.339 176.117 -0.092 0.000 1.115 19 I CA 3.124 64.407 61.300 -0.027 0.000 1.392 19 I CB -0.520 37.476 38.000 -0.007 0.000 1.065 19 I HN 0.171 8.370 8.210 -0.017 0.000 0.418 20 A N -2.485 120.220 122.820 -0.191 0.000 2.125 20 A HA -0.290 nan 4.320 nan 0.000 0.219 20 A C 2.032 179.521 177.584 -0.159 0.000 1.156 20 A CA 2.618 54.534 52.037 -0.201 0.000 0.671 20 A CB -0.894 17.951 19.000 -0.259 0.000 0.794 20 A HN -0.174 7.739 8.150 -0.220 0.104 0.459 21 H N -3.930 115.132 119.070 -0.013 0.000 2.551 21 H HA -0.059 nan 4.556 nan 0.000 0.266 21 H C -0.159 175.162 175.328 -0.012 0.000 0.964 21 H CA 0.079 56.118 56.048 -0.015 0.000 1.180 21 H CB 0.616 30.365 29.762 -0.021 0.000 1.408 21 H HN -0.662 7.283 8.280 -0.268 0.174 0.563 22 V N -2.332 117.628 119.914 0.076 0.000 2.572 22 V HA 0.026 nan 4.120 nan 0.000 0.291 22 V C -0.790 175.319 176.094 0.026 0.000 1.039 22 V CA -0.032 62.295 62.300 0.045 0.000 1.055 22 V CB 0.102 31.937 31.823 0.019 0.000 0.969 22 V HN -0.478 7.575 8.190 0.032 0.155 0.482 23 N N 1.508 120.222 118.700 0.024 0.000 2.194 23 N HA 0.159 nan 4.740 nan 0.000 0.231 23 N C -1.291 174.222 175.510 0.004 0.000 1.247 23 N CA -0.189 52.868 53.050 0.013 0.000 0.884 23 N CB 0.687 39.186 38.487 0.021 0.000 1.146 23 N HN 0.326 8.723 8.380 0.029 0.000 0.516 24 T N -4.043 110.511 114.554 0.000 0.000 2.916 24 T HA 0.120 nan 4.350 nan 0.000 0.305 24 T C -0.241 174.443 174.700 -0.026 0.000 1.119 24 T CA -1.528 60.570 62.100 -0.003 0.000 1.008 24 T CB 3.575 72.452 68.868 0.015 0.000 1.129 24 T HN -0.647 7.595 8.240 0.003 0.000 0.480 25 L N 2.602 123.798 121.223 -0.046 0.000 2.042 25 L HA -0.378 nan 4.340 nan 0.000 0.210 25 L C 1.316 178.124 176.870 -0.103 0.000 1.076 25 L CA 3.360 58.138 54.840 -0.104 0.000 0.749 25 L CB -0.205 41.776 42.059 -0.130 0.000 0.893 25 L HN 0.432 8.645 8.230 -0.029 0.000 0.432 26 E N -1.037 119.147 120.200 -0.026 0.000 2.077 26 E HA -0.322 nan 4.350 nan 0.000 0.193 26 E C 2.339 178.972 176.600 0.054 0.000 0.989 26 E CA 3.203 59.621 56.400 0.031 0.000 0.800 26 E CB -0.531 29.229 29.700 0.100 0.000 0.746 26 E HN 0.390 8.752 8.360 0.004 0.000 0.452 27 K N -0.946 119.478 120.400 0.040 0.000 2.097 27 K HA -0.257 nan 4.320 nan 0.000 0.205 27 K C 2.348 178.971 176.600 0.039 0.000 1.050 27 K CA 2.896 59.216 56.287 0.055 0.000 0.938 27 K CB -0.048 32.480 32.500 0.047 0.000 0.718 27 K HN -0.336 7.931 8.250 0.027 0.000 0.442 28 A N -0.742 122.071 122.820 -0.011 0.000 1.873 28 A HA -0.175 nan 4.320 nan 0.000 0.215 28 A C 1.893 179.439 177.584 -0.063 0.000 1.186 28 A CA 2.992 55.007 52.037 -0.036 0.000 0.616 28 A CB -0.876 18.078 19.000 -0.076 0.000 0.823 28 A HN -0.096 8.039 8.150 -0.025 0.000 0.442 29 A N -2.075 120.650 122.820 -0.158 0.000 1.933 29 A HA -0.303 nan 4.320 nan 0.000 0.218 29 A C 2.077 179.678 177.584 0.030 0.000 1.175 29 A CA 3.048 54.897 52.037 -0.313 0.000 0.628 29 A CB -0.766 17.688 19.000 -0.911 0.000 0.814 29 A HN 0.348 8.394 8.150 -0.174 0.000 0.444 30 E N -0.858 119.468 120.200 0.210 0.000 2.047 30 E HA -0.290 nan 4.350 nan 0.000 0.191 30 E C 1.889 178.614 176.600 0.207 0.000 0.987 30 E CA 2.380 58.976 56.400 0.326 0.000 0.799 30 E CB -0.383 29.462 29.700 0.241 0.000 0.752 30 E HN -0.329 8.106 8.360 0.125 0.000 0.449 31 M N 0.154 119.850 119.600 0.160 0.000 2.117 31 M HA -0.331 nan 4.480 nan 0.000 0.262 31 M C 2.045 178.474 176.300 0.214 0.000 1.065 31 M CA 3.771 59.187 55.300 0.194 0.000 1.114 31 M CB 0.028 32.735 32.600 0.178 0.000 1.361 31 M HN -0.344 8.022 8.290 0.126 0.000 0.408 32 L N -0.741 120.556 121.223 0.122 0.000 2.056 32 L HA -0.348 nan 4.340 nan 0.000 0.207 32 L C 1.310 178.271 176.870 0.153 0.000 1.078 32 L CA 3.467 58.358 54.840 0.086 0.000 0.749 32 L CB -0.569 41.471 42.059 -0.033 0.000 0.901 32 L HN 0.067 8.343 8.230 0.076 0.000 0.433 33 K N -1.283 119.209 120.400 0.155 0.000 2.057 33 K HA -0.462 nan 4.320 nan 0.000 0.206 33 K C 2.057 178.723 176.600 0.110 0.000 1.050 33 K CA 3.477 59.842 56.287 0.130 0.000 0.935 33 K CB -0.227 32.383 32.500 0.182 0.000 0.715 33 K HN -0.204 8.152 8.250 0.177 0.000 0.439 34 Q N -0.746 119.138 119.800 0.139 0.000 2.084 34 Q HA -0.292 nan 4.340 nan 0.000 0.202 34 Q C 2.191 178.258 176.000 0.112 0.000 0.978 34 Q CA 2.541 58.407 55.803 0.105 0.000 0.844 34 Q CB -0.583 28.234 28.738 0.133 0.000 0.898 34 Q HN 0.026 8.398 8.270 0.170 0.000 0.426 35 F N 0.748 120.744 119.950 0.075 0.000 2.126 35 F HA -0.422 nan 4.527 nan 0.000 0.299 35 F C 1.599 177.411 175.800 0.021 0.000 1.096 35 F CA 3.848 61.910 58.000 0.103 0.000 1.255 35 F CB 0.140 39.180 39.000 0.066 0.000 0.997 35 F HN 0.169 8.505 8.300 0.365 0.183 0.479 36 R N -2.008 118.593 120.500 0.169 0.000 2.096 36 R HA -0.391 nan 4.340 nan 0.000 0.235 36 R C 2.820 179.069 176.300 -0.085 0.000 1.127 36 R CA 3.470 59.598 56.100 0.047 0.000 0.968 36 R CB -0.184 30.163 30.300 0.079 0.000 0.861 36 R HN -0.188 8.151 8.270 0.244 0.077 0.440 37 M N -1.332 118.219 119.600 -0.081 0.000 2.200 37 M HA -0.203 nan 4.480 nan 0.000 0.265 37 M C 2.341 178.507 176.300 -0.224 0.000 1.066 37 M CA 1.822 57.059 55.300 -0.104 0.000 1.127 37 M CB -1.139 31.420 32.600 -0.068 0.000 1.379 37 M HN -0.271 7.921 8.290 -0.033 0.079 0.420 38 D N -0.568 119.608 120.400 -0.374 0.000 2.194 38 D HA -0.128 nan 4.640 nan 0.000 0.204 38 D C 1.865 177.610 176.300 -0.924 0.000 0.964 38 D CA 3.471 57.068 54.000 -0.672 0.000 0.846 38 D CB 0.358 40.601 40.800 -0.929 0.000 0.962 38 D HN 0.239 8.349 8.370 -0.305 0.076 0.490 39 H N -6.120 112.601 119.070 -0.582 0.000 3.058 39 H HA 0.324 nan 4.556 nan 0.000 0.266 39 H C -1.001 173.757 175.328 -0.951 0.000 1.135 39 H CA -0.522 55.053 56.048 -0.787 0.000 1.174 39 H CB 2.068 31.186 29.762 -1.074 0.000 1.581 39 H HN 0.014 7.894 8.280 -0.668 0.000 0.553 40 T N -3.480 110.744 114.554 -0.550 0.000 2.908 40 T HA 0.265 nan 4.350 nan 0.000 0.290 40 T C -0.883 173.630 174.700 -0.311 0.000 1.034 40 T CA -1.811 59.998 62.100 -0.485 0.000 1.010 40 T CB 2.219 71.002 68.868 -0.142 0.000 1.068 40 T HN -0.677 7.324 8.240 -0.399 0.000 0.481 41 T N -3.328 111.083 114.554 -0.239 0.000 0.541 41 T HA -0.141 nan 4.350 nan 0.000 0.774 41 T C -0.840 173.738 174.700 -0.204 0.000 0.992 41 T CA 0.302 62.283 62.100 -0.198 0.000 4.077 41 T CB -1.659 67.076 68.868 -0.221 0.000 2.303 41 T HN 0.125 8.239 8.240 -0.210 0.000 0.398 42 P HA 0.024 nan 4.420 nan 0.000 0.230 42 P C -0.833 176.577 177.300 0.184 0.000 1.158 42 P CA 1.930 65.033 63.100 0.006 0.000 0.769 42 P CB 0.197 31.862 31.700 -0.058 0.000 0.807 43 F N -3.105 116.842 119.950 -0.005 0.000 2.693 43 F HA 0.131 nan 4.527 nan 0.000 0.303 43 F C 0.255 176.004 175.800 -0.086 0.000 1.097 43 F CA -1.766 56.226 58.000 -0.014 0.000 1.330 43 F CB -0.156 38.844 39.000 0.001 0.000 1.067 43 F HN -0.347 7.792 8.300 -0.161 0.065 0.565 44 R N -0.474 120.003 120.500 -0.038 0.000 2.697 44 R HA -0.215 nan 4.340 nan 0.000 0.265 44 R C -0.005 176.203 176.300 -0.152 0.000 1.009 44 R CA 0.136 56.109 56.100 -0.212 0.000 1.099 44 R CB 0.171 30.179 30.300 -0.486 0.000 0.965 44 R HN -0.451 7.592 8.270 -0.101 0.166 0.428 45 N N 2.154 120.740 118.700 -0.191 0.000 2.381 45 N HA -0.132 nan 4.740 nan 0.000 0.182 45 N C 0.016 175.465 175.510 -0.102 0.000 1.025 45 N CA 2.193 55.164 53.050 -0.131 0.000 0.888 45 N CB 0.508 38.901 38.487 -0.157 0.000 0.965 45 N HN 0.108 8.261 8.380 -0.255 0.075 0.438 46 S N -3.715 111.883 115.700 -0.169 0.000 2.537 46 S HA 0.197 nan 4.470 nan 0.000 0.270 46 S C -1.225 173.315 174.600 -0.101 0.000 1.142 46 S CA -1.009 57.160 58.200 -0.052 0.000 0.870 46 S CB 0.820 64.011 63.200 -0.015 0.000 1.112 46 S HN -0.454 7.651 8.310 -0.294 0.029 0.466 47 Y N 2.613 122.917 120.300 0.006 0.000 2.524 47 Y HA 0.041 nan 4.550 nan 0.000 0.266 47 Y C 0.761 176.688 175.900 0.044 0.000 1.180 47 Y CA -0.168 57.939 58.100 0.012 0.000 1.244 47 Y CB 0.242 38.709 38.460 0.012 0.000 1.125 47 Y HN 0.603 9.039 8.280 0.260 0.000 0.524 48 E N 1.852 122.150 120.200 0.163 0.000 2.160 48 E HA -0.268 nan 4.350 nan 0.000 0.195 48 E C 0.367 177.032 176.600 0.108 0.000 0.991 48 E CA 2.787 59.269 56.400 0.137 0.000 0.810 48 E CB -0.603 29.180 29.700 0.139 0.000 0.742 48 E HN -0.213 8.159 8.360 0.146 0.075 0.466 49 L N -1.415 119.846 121.223 0.064 0.000 2.872 49 L HA 0.354 nan 4.340 nan 0.000 0.245 49 L C 0.148 177.103 176.870 0.142 0.000 1.211 49 L CA -1.284 53.564 54.840 0.014 0.000 1.013 49 L CB -0.357 41.540 42.059 -0.269 0.000 1.326 49 L HN -0.574 7.671 8.230 0.072 0.028 0.525 50 D N 2.017 122.525 120.400 0.181 0.000 2.149 50 D HA -0.320 nan 4.640 nan 0.000 0.194 50 D C 1.218 177.670 176.300 0.252 0.000 1.001 50 D CA 3.400 57.576 54.000 0.294 0.000 0.849 50 D CB 0.039 41.016 40.800 0.295 0.000 0.939 50 D HN -0.346 7.953 8.370 0.158 0.165 0.449 51 N N -3.974 114.804 118.700 0.131 0.000 2.446 51 N HA -0.028 nan 4.740 nan 0.000 0.179 51 N C 0.247 175.756 175.510 -0.001 0.000 1.054 51 N CA 1.734 54.812 53.050 0.046 0.000 0.905 51 N CB 0.266 38.761 38.487 0.014 0.000 0.973 51 N HN 0.269 8.707 8.380 0.120 0.014 0.448 52 D N -1.296 119.125 120.400 0.035 0.000 2.500 52 D HA 0.287 nan 4.640 nan 0.000 0.218 52 D C 1.309 177.644 176.300 0.058 0.000 1.140 52 D CA 0.857 54.869 54.000 0.020 0.000 0.830 52 D CB 2.326 43.140 40.800 0.024 0.000 1.055 52 D HN -0.292 7.981 8.370 0.091 0.152 0.512 53 Y N 0.400 120.713 120.300 0.022 0.000 2.224 53 Y HA -0.381 nan 4.550 nan 0.000 0.289 53 Y C 0.542 176.531 175.900 0.148 0.000 1.146 53 Y CA 3.696 61.849 58.100 0.088 0.000 1.182 53 Y CB -0.865 37.572 38.460 -0.039 0.000 0.983 53 Y HN 0.180 8.591 8.280 0.219 0.000 0.524 54 L N -1.698 119.067 121.223 -0.764 0.000 2.042 54 L HA -0.446 nan 4.340 nan 0.000 0.210 54 L C 2.113 178.916 176.870 -0.112 0.000 1.076 54 L CA 2.787 57.332 54.840 -0.491 0.000 0.749 54 L CB -0.722 41.044 42.059 -0.489 0.000 0.893 54 L HN -0.299 7.312 8.230 -1.033 0.000 0.432 55 W N -0.592 120.583 121.300 -0.207 0.000 2.409 55 W HA -0.292 nan 4.660 nan 0.000 0.299 55 W C 1.795 178.220 176.519 -0.156 0.000 1.203 55 W CA 3.647 60.910 57.345 -0.136 0.000 1.298 55 W CB 0.324 29.730 29.460 -0.090 0.000 1.127 55 W HN -0.815 7.420 8.180 0.092 0.000 0.528 56 I N -1.261 119.373 120.570 0.107 0.000 2.226 56 I HA -0.734 nan 4.170 nan 0.000 0.245 56 I C 1.583 177.365 176.117 -0.558 0.000 1.100 56 I CA 4.362 65.541 61.300 -0.202 0.000 1.374 56 I CB -0.261 37.557 38.000 -0.303 0.000 1.057 56 I HN -0.001 8.341 8.210 0.220 0.000 0.413 57 E N -0.087 119.837 120.200 -0.461 0.000 2.070 57 E HA -0.490 nan 4.350 nan 0.000 0.197 57 E C 1.967 178.354 176.600 -0.354 0.000 1.004 57 E CA 3.605 59.747 56.400 -0.429 0.000 0.805 57 E CB -0.139 29.555 29.700 -0.009 0.000 0.744 57 E HN 0.220 8.360 8.360 -0.186 0.109 0.451 58 A N -0.962 121.659 122.820 -0.332 0.000 1.940 58 A HA -0.297 nan 4.320 nan 0.000 0.219 58 A C 2.456 179.797 177.584 -0.405 0.000 1.176 58 A CA 3.276 55.107 52.037 -0.342 0.000 0.631 58 A CB -0.871 17.909 19.000 -0.367 0.000 0.814 58 A HN -0.513 7.458 8.150 -0.298 0.000 0.446 59 K N -1.841 118.232 120.400 -0.546 0.000 2.097 59 K HA -0.231 nan 4.320 nan 0.000 0.205 59 K C 2.447 178.859 176.600 -0.313 0.000 1.050 59 K CA 2.373 58.372 56.287 -0.480 0.000 0.938 59 K CB -0.373 31.776 32.500 -0.585 0.000 0.718 59 K HN -0.673 7.092 8.250 -0.644 0.098 0.442 60 L N -0.217 120.810 121.223 -0.327 0.000 2.056 60 L HA -0.290 nan 4.340 nan 0.000 0.207 60 L C 1.774 178.520 176.870 -0.206 0.000 1.078 60 L CA 2.423 57.114 54.840 -0.248 0.000 0.749 60 L CB -0.526 41.328 42.059 -0.342 0.000 0.901 60 L HN -0.136 7.762 8.230 -0.416 0.083 0.433 61 E N -1.023 119.043 120.200 -0.224 0.000 2.085 61 E HA -0.482 nan 4.350 nan 0.000 0.194 61 E C 2.427 178.928 176.600 -0.165 0.000 0.994 61 E CA 3.703 59.992 56.400 -0.186 0.000 0.801 61 E CB -0.453 29.138 29.700 -0.181 0.000 0.743 61 E HN 0.252 8.454 8.360 -0.264 0.000 0.453 62 E N -0.709 119.385 120.200 -0.177 0.000 2.085 62 E HA -0.368 nan 4.350 nan 0.000 0.194 62 E C 2.351 178.876 176.600 -0.125 0.000 0.994 62 E CA 2.934 59.246 56.400 -0.146 0.000 0.801 62 E CB -0.300 29.302 29.700 -0.164 0.000 0.743 62 E HN -0.381 7.842 8.360 -0.213 0.010 0.453 63 K N -0.227 120.095 120.400 -0.130 0.000 2.026 63 K HA -0.225 nan 4.320 nan 0.000 0.208 63 K C 2.336 178.868 176.600 -0.114 0.000 1.048 63 K CA 2.692 58.914 56.287 -0.108 0.000 0.929 63 K CB -0.420 32.021 32.500 -0.098 0.000 0.713 63 K HN -0.745 7.415 8.250 -0.150 0.000 0.439 64 V N -0.547 119.286 119.914 -0.135 0.000 2.287 64 V HA -0.441 nan 4.120 nan 0.000 0.248 64 V C 1.870 177.869 176.094 -0.159 0.000 1.053 64 V CA 4.329 66.530 62.300 -0.165 0.000 1.027 64 V CB -0.984 30.722 31.823 -0.195 0.000 0.646 64 V HN -0.301 7.805 8.190 -0.140 0.000 0.447 65 A N -1.022 121.723 122.820 -0.125 0.000 1.859 65 A HA -0.381 nan 4.320 nan 0.000 0.217 65 A C 1.864 179.421 177.584 -0.045 0.000 1.198 65 A CA 3.680 55.677 52.037 -0.067 0.000 0.629 65 A CB -0.963 18.008 19.000 -0.048 0.000 0.830 65 A HN 0.100 8.172 8.150 -0.130 0.000 0.446 66 V N -0.630 119.243 119.914 -0.068 0.000 2.282 66 V HA -0.467 nan 4.120 nan 0.000 0.249 66 V C 2.218 178.267 176.094 -0.074 0.000 1.057 66 V CA 4.417 66.677 62.300 -0.067 0.000 1.032 66 V CB -0.737 31.045 31.823 -0.069 0.000 0.645 66 V HN -0.199 7.943 8.190 -0.080 0.000 0.447 67 L N -2.633 118.534 121.223 -0.093 0.000 2.093 67 L HA -0.450 nan 4.340 nan 0.000 0.208 67 L C 1.970 178.751 176.870 -0.149 0.000 1.085 67 L CA 3.124 57.902 54.840 -0.103 0.000 0.755 67 L CB -0.655 41.339 42.059 -0.108 0.000 0.904 67 L HN -0.205 7.965 8.230 -0.099 0.000 0.435 68 K N -0.195 120.084 120.400 -0.202 0.000 2.057 68 K HA -0.378 nan 4.320 nan 0.000 0.206 68 K C 2.031 178.552 176.600 -0.132 0.000 1.050 68 K CA 3.482 59.548 56.287 -0.369 0.000 0.935 68 K CB -0.092 32.153 32.500 -0.425 0.000 0.715 68 K HN 0.249 8.300 8.250 -0.169 0.097 0.439 69 A N -1.796 121.045 122.820 0.035 0.000 1.972 69 A HA -0.160 nan 4.320 nan 0.000 0.219 69 A C 2.107 179.662 177.584 -0.050 0.000 1.169 69 A CA 2.636 54.643 52.037 -0.051 0.000 0.635 69 A CB -0.746 18.128 19.000 -0.209 0.000 0.810 69 A HN 0.002 8.167 8.150 0.024 0.000 0.446 70 R N -2.029 118.445 120.500 -0.043 0.000 2.075 70 R HA -0.134 nan 4.340 nan 0.000 0.226 70 R C 1.970 178.291 176.300 0.034 0.000 1.114 70 R CA 1.727 57.817 56.100 -0.018 0.000 0.972 70 R CB 0.398 30.682 30.300 -0.026 0.000 0.869 70 R HN -0.426 7.707 8.270 -0.059 0.102 0.437 71 A N -0.734 122.106 122.820 0.034 0.000 1.872 71 A HA -0.108 nan 4.320 nan 0.000 0.214 71 A C 0.534 178.326 177.584 0.346 0.000 1.187 71 A CA 1.846 53.965 52.037 0.136 0.000 0.614 71 A CB 0.495 19.546 19.000 0.084 0.000 0.826 71 A HN -0.404 7.724 8.150 -0.037 0.000 0.442 72 F N -2.067 117.936 119.950 0.089 0.000 2.389 72 F HA 0.049 nan 4.527 nan 0.000 0.337 72 F C 0.115 175.976 175.800 0.103 0.000 1.112 72 F CA -2.628 55.439 58.000 0.112 0.000 1.192 72 F CB 0.509 39.617 39.000 0.180 0.000 1.185 72 F HN -0.381 8.077 8.300 0.263 0.000 0.552 73 N N 3.401 122.241 118.700 0.234 0.000 2.347 73 N HA -0.043 nan 4.740 nan 0.000 0.253 73 N C 0.641 176.263 175.510 0.187 0.000 1.274 73 N CA -1.111 52.028 53.050 0.148 0.000 0.941 73 N CB 0.566 39.102 38.487 0.081 0.000 1.200 73 N HN 0.016 8.489 8.380 0.155 0.000 0.514 74 E N -1.288 118.992 120.200 0.133 0.000 2.051 74 E HA -0.316 nan 4.350 nan 0.000 0.192 74 E C 2.088 178.804 176.600 0.193 0.000 0.991 74 E CA 3.592 60.081 56.400 0.149 0.000 0.799 74 E CB -0.298 29.454 29.700 0.086 0.000 0.748 74 E HN 0.495 8.913 8.360 0.095 0.000 0.449 75 V N 0.615 120.628 119.914 0.166 0.000 2.343 75 V HA -0.327 nan 4.120 nan 0.000 0.247 75 V C 2.258 178.488 176.094 0.228 0.000 1.051 75 V CA 3.469 65.902 62.300 0.221 0.000 1.036 75 V CB -0.846 31.087 31.823 0.184 0.000 0.654 75 V HN -0.070 8.198 8.190 0.130 0.000 0.451 76 D N 0.201 120.683 120.400 0.138 0.000 2.144 76 D HA -0.228 nan 4.640 nan 0.000 0.200 76 D C 2.331 178.754 176.300 0.205 0.000 0.978 76 D CA 3.004 57.017 54.000 0.022 0.000 0.833 76 D CB -0.456 40.163 40.800 -0.303 0.000 0.961 76 D HN 0.057 8.847 8.370 0.117 -0.350 0.470 77 F N 0.811 120.907 119.950 0.242 0.000 2.171 77 F HA -0.360 nan 4.527 nan 0.000 0.300 77 F C 0.507 176.387 175.800 0.133 0.000 1.090 77 F CA 3.341 61.506 58.000 0.276 0.000 1.293 77 F CB 0.349 39.444 39.000 0.160 0.000 1.013 77 F HN -0.249 8.305 8.300 0.424 0.000 0.486 78 R N -4.932 115.637 120.500 0.115 0.000 2.093 78 R HA -0.241 nan 4.340 nan 0.000 0.224 78 R C 1.127 177.285 176.300 -0.236 0.000 1.101 78 R CA 2.863 58.882 56.100 -0.135 0.000 0.979 78 R CB 0.440 30.544 30.300 -0.326 0.000 0.877 78 R HN -0.680 7.624 8.270 0.207 0.091 0.441 79 H N -5.965 113.196 119.070 0.152 0.000 2.827 79 H HA 0.224 nan 4.556 nan 0.000 0.269 79 H C -0.463 174.817 175.328 -0.079 0.000 1.031 79 H CA 0.626 56.718 56.048 0.073 0.000 1.202 79 H CB 1.632 31.434 29.762 0.066 0.000 1.511 79 H HN -0.163 8.051 8.280 0.047 0.094 0.517 80 K N -0.462 119.967 120.400 0.048 0.000 2.203 80 K HA 0.598 nan 4.320 nan 0.000 0.251 80 K C -0.797 175.879 176.600 0.126 0.000 0.944 80 K CA -1.513 54.782 56.287 0.014 0.000 0.829 80 K CB 3.096 35.504 32.500 -0.153 0.000 1.125 80 K HN -0.209 7.982 8.250 0.068 0.099 0.430 81 T N -3.290 111.352 114.554 0.147 0.000 2.849 81 T HA 0.386 nan 4.350 nan 0.000 0.284 81 T C 1.441 176.292 174.700 0.251 0.000 1.004 81 T CA -1.579 60.634 62.100 0.189 0.000 1.021 81 T CB 1.307 70.347 68.868 0.286 0.000 1.013 81 T HN 0.413 8.615 8.240 0.115 0.107 0.527 82 A N 2.335 125.174 122.820 0.031 0.000 2.024 82 A HA -0.145 nan 4.320 nan 0.000 0.220 82 A C 0.389 177.913 177.584 -0.100 0.000 1.164 82 A CA 2.552 54.488 52.037 -0.169 0.000 0.643 82 A CB -0.376 18.340 19.000 -0.475 0.000 0.806 82 A HN 0.508 8.500 8.150 -0.042 0.133 0.451 83 F N -3.587 116.443 119.950 0.133 0.000 2.797 83 F HA -0.085 nan 4.527 nan 0.000 0.302 83 F C 0.871 176.748 175.800 0.128 0.000 1.130 83 F CA -0.404 57.661 58.000 0.108 0.000 1.387 83 F CB 0.361 39.390 39.000 0.049 0.000 1.107 83 F HN -0.814 7.552 8.300 0.175 0.038 0.577 84 G N -1.638 107.337 108.800 0.293 0.000 2.175 84 G HA2 -0.445 nan 3.960 nan 0.000 0.244 84 G HA3 -0.445 nan 3.960 nan 0.000 0.244 84 G C -1.073 173.880 174.900 0.088 0.000 0.982 84 G CA -0.095 45.084 45.100 0.133 0.000 0.641 84 G HN 0.133 8.434 8.290 0.331 0.188 0.527 85 E N 0.253 120.543 120.200 0.150 0.000 2.373 85 E HA -0.072 nan 4.350 nan 0.000 0.263 85 E C -1.301 175.325 176.600 0.043 0.000 1.073 85 E CA -0.901 55.564 56.400 0.108 0.000 0.894 85 E CB 0.926 30.734 29.700 0.181 0.000 1.008 85 E HN -0.733 7.714 8.360 0.232 0.053 0.420 86 D N 0.766 121.163 120.400 -0.004 0.000 2.339 86 D HA 0.035 nan 4.640 nan 0.000 0.256 86 D C 0.223 176.448 176.300 -0.124 0.000 1.214 86 D CA 0.085 54.047 54.000 -0.064 0.000 0.877 86 D CB 0.774 41.535 40.800 -0.066 0.000 1.111 86 D HN 0.147 8.520 8.370 0.006 0.000 0.478 87 A N 7.517 130.198 122.820 -0.231 0.000 1.883 87 A HA -0.323 nan 4.320 nan 0.000 0.217 87 A C 1.443 178.745 177.584 -0.471 0.000 1.186 87 A CA 4.071 55.878 52.037 -0.383 0.000 0.624 87 A CB -0.055 18.571 19.000 -0.623 0.000 0.822 87 A HN 0.511 8.536 8.150 -0.208 0.000 0.444 88 K N -2.051 117.985 120.400 -0.608 0.000 2.063 88 K HA -0.339 nan 4.320 nan 0.000 0.208 88 K C 2.209 178.751 176.600 -0.096 0.000 1.048 88 K CA 3.387 59.532 56.287 -0.237 0.000 0.928 88 K CB -0.405 32.071 32.500 -0.041 0.000 0.713 88 K HN 0.256 8.092 8.250 -0.691 0.000 0.442 89 S N 0.494 116.132 115.700 -0.104 0.000 2.368 89 S HA -0.310 nan 4.470 nan 0.000 0.225 89 S C 2.070 176.629 174.600 -0.068 0.000 1.030 89 S CA 3.437 61.599 58.200 -0.063 0.000 0.999 89 S CB 0.016 63.188 63.200 -0.048 0.000 0.844 89 S HN -0.550 7.902 8.310 -0.131 -0.221 0.459 90 V N 2.866 122.723 119.914 -0.095 0.000 2.307 90 V HA -0.321 nan 4.120 nan 0.000 0.245 90 V C 1.811 177.834 176.094 -0.117 0.000 1.045 90 V CA 4.354 66.575 62.300 -0.131 0.000 1.024 90 V CB -0.976 30.685 31.823 -0.270 0.000 0.651 90 V HN -0.203 7.921 8.190 -0.110 0.000 0.449 91 L N 0.125 121.303 121.223 -0.076 0.000 1.971 91 L HA -0.563 nan 4.340 nan 0.000 0.215 91 L C 1.321 178.124 176.870 -0.112 0.000 1.072 91 L CA 3.671 58.476 54.840 -0.058 0.000 0.758 91 L CB -0.518 41.582 42.059 0.070 0.000 0.889 91 L HN 0.562 8.634 8.230 -0.085 0.107 0.433 92 D N -1.860 118.503 120.400 -0.062 0.000 2.123 92 D HA -0.310 nan 4.640 nan 0.000 0.196 92 D C 2.817 179.070 176.300 -0.077 0.000 0.992 92 D CA 3.622 57.585 54.000 -0.062 0.000 0.833 92 D CB -0.579 40.202 40.800 -0.031 0.000 0.954 92 D HN 0.158 8.506 8.370 -0.037 0.000 0.455 93 G N -1.256 107.503 108.800 -0.069 0.000 2.408 93 G HA2 -0.310 nan 3.960 nan 0.000 0.217 93 G HA3 -0.310 nan 3.960 nan 0.000 0.217 93 G C 1.302 176.157 174.900 -0.074 0.000 1.150 93 G CA 2.178 47.245 45.100 -0.056 0.000 0.776 93 G HN 0.184 8.435 8.290 -0.065 0.000 0.542 94 T N 5.285 119.768 114.554 -0.118 0.000 2.737 94 T HA -0.256 nan 4.350 nan 0.000 0.265 94 T C 2.205 176.777 174.700 -0.214 0.000 1.038 94 T CA 4.879 66.881 62.100 -0.164 0.000 1.144 94 T CB -0.395 68.305 68.868 -0.279 0.000 0.866 94 T HN -0.151 8.013 8.240 -0.127 0.000 0.434 95 V N 1.510 121.276 119.914 -0.247 0.000 2.407 95 V HA -0.395 nan 4.120 nan 0.000 0.248 95 V C 1.459 177.473 176.094 -0.133 0.000 1.055 95 V CA 4.342 66.510 62.300 -0.219 0.000 1.049 95 V CB -1.184 30.519 31.823 -0.200 0.000 0.662 95 V HN 0.105 8.144 8.190 -0.252 0.000 0.455 96 A N -1.176 121.585 122.820 -0.100 0.000 1.930 96 A HA -0.318 nan 4.320 nan 0.000 0.217 96 A C 1.989 179.542 177.584 -0.052 0.000 1.175 96 A CA 3.449 55.448 52.037 -0.064 0.000 0.627 96 A CB -0.707 18.264 19.000 -0.048 0.000 0.815 96 A HN 0.162 8.157 8.150 -0.104 0.092 0.443 97 K N -1.738 118.630 120.400 -0.052 0.000 2.057 97 K HA -0.291 nan 4.320 nan 0.000 0.206 97 K C 2.968 179.549 176.600 -0.032 0.000 1.050 97 K CA 2.678 58.948 56.287 -0.029 0.000 0.935 97 K CB -0.076 32.417 32.500 -0.013 0.000 0.715 97 K HN -0.397 7.723 8.250 -0.066 0.090 0.439 98 M N 1.281 120.843 119.600 -0.063 0.000 2.080 98 M HA -0.335 nan 4.480 nan 0.000 0.260 98 M C 1.486 177.756 176.300 -0.050 0.000 1.068 98 M CA 2.272 57.534 55.300 -0.064 0.000 1.109 98 M CB -0.201 32.324 32.600 -0.126 0.000 1.342 98 M HN 0.205 8.440 8.290 -0.092 0.000 0.405 99 N N -1.216 117.449 118.700 -0.058 0.000 2.512 99 N HA -0.135 nan 4.740 nan 0.000 0.183 99 N C 0.567 176.062 175.510 -0.026 0.000 1.073 99 N CA 2.007 55.032 53.050 -0.043 0.000 0.911 99 N CB -0.332 38.125 38.487 -0.049 0.000 0.964 99 N HN 0.230 8.462 8.380 -0.072 0.105 0.447 100 A N -1.884 120.924 122.820 -0.020 0.000 2.308 100 A HA 0.095 nan 4.320 nan 0.000 0.217 100 A C -1.066 176.520 177.584 0.003 0.000 1.216 100 A CA -0.622 51.410 52.037 -0.008 0.000 0.864 100 A CB 0.385 19.381 19.000 -0.006 0.000 0.902 100 A HN -0.511 7.436 8.150 -0.025 0.188 0.499 101 A N -1.143 121.679 122.820 0.003 0.000 2.546 101 A HA -0.151 nan 4.320 nan 0.000 0.243 101 A C 0.469 178.067 177.584 0.022 0.000 1.063 101 A CA 0.685 52.733 52.037 0.019 0.000 0.757 101 A CB -0.013 18.998 19.000 0.019 0.000 0.991 101 A HN -0.484 7.477 8.150 -0.007 0.185 0.503 102 K N 3.059 123.481 120.400 0.036 0.000 2.400 102 K HA -0.001 nan 4.320 nan 0.000 0.194 102 K C -1.212 175.419 176.600 0.051 0.000 1.033 102 K CA 0.177 56.487 56.287 0.038 0.000 1.021 102 K CB -0.060 32.464 32.500 0.041 0.000 0.808 102 K HN 0.307 8.933 8.250 0.043 -0.350 0.505 103 D N -4.494 115.944 120.400 0.063 0.000 2.665 103 D HA 0.122 nan 4.640 nan 0.000 0.287 103 D C -0.349 175.958 176.300 0.012 0.000 1.266 103 D CA -1.248 52.791 54.000 0.066 0.000 0.830 103 D CB 2.139 43.039 40.800 0.166 0.000 1.356 103 D HN -0.915 7.458 8.370 0.064 0.035 0.437 104 K N -0.907 119.424 120.400 -0.115 0.000 2.280 104 K HA -0.196 nan 4.320 nan 0.000 0.202 104 K C 1.442 177.867 176.600 -0.291 0.000 1.047 104 K CA 2.591 58.717 56.287 -0.268 0.000 0.942 104 K CB -0.580 31.652 32.500 -0.446 0.000 0.739 104 K HN 0.323 8.504 8.250 -0.116 0.000 0.457 105 W N -0.401 120.924 121.300 0.042 0.000 2.409 105 W HA -0.268 nan 4.660 nan 0.000 0.299 105 W C 2.285 178.842 176.519 0.064 0.000 1.203 105 W CA 3.185 60.562 57.345 0.054 0.000 1.298 105 W CB -0.156 29.323 29.460 0.032 0.000 1.127 105 W HN -0.436 7.829 8.180 -0.048 -0.115 0.528 106 E N -1.191 119.152 120.200 0.238 0.000 2.072 106 E HA -0.420 nan 4.350 nan 0.000 0.191 106 E C 2.453 179.127 176.600 0.125 0.000 0.985 106 E CA 2.903 59.397 56.400 0.156 0.000 0.801 106 E CB -0.324 29.443 29.700 0.112 0.000 0.750 106 E HN -0.106 8.727 8.360 0.241 -0.328 0.452 107 A N -1.028 121.842 122.820 0.084 0.000 1.883 107 A HA -0.340 nan 4.320 nan 0.000 0.217 107 A C 1.823 179.471 177.584 0.108 0.000 1.186 107 A CA 3.382 55.457 52.037 0.063 0.000 0.624 107 A CB -0.890 18.117 19.000 0.013 0.000 0.822 107 A HN -0.249 7.942 8.150 0.067 0.000 0.444 108 E N -2.282 117.981 120.200 0.105 0.000 2.110 108 E HA -0.389 nan 4.350 nan 0.000 0.193 108 E C 2.227 178.981 176.600 0.256 0.000 0.988 108 E CA 3.051 59.539 56.400 0.146 0.000 0.804 108 E CB -0.563 29.205 29.700 0.113 0.000 0.745 108 E HN -0.185 8.213 8.360 0.062 0.000 0.458 109 K N -0.560 120.017 120.400 0.295 0.000 2.097 109 K HA -0.257 nan 4.320 nan 0.000 0.206 109 K C 2.843 179.605 176.600 0.271 0.000 1.049 109 K CA 2.936 59.424 56.287 0.334 0.000 0.933 109 K CB -0.227 32.401 32.500 0.214 0.000 0.717 109 K HN -0.842 7.547 8.250 0.251 0.012 0.442 110 I N -0.128 120.566 120.570 0.208 0.000 2.202 110 I HA -0.532 nan 4.170 nan 0.000 0.242 110 I C 1.901 178.169 176.117 0.252 0.000 1.091 110 I CA 4.153 65.563 61.300 0.184 0.000 1.368 110 I CB -0.234 37.824 38.000 0.095 0.000 1.058 110 I HN -0.402 7.917 8.210 0.181 0.000 0.410 111 H N 0.666 119.811 119.070 0.125 0.000 2.299 111 H HA -0.226 nan 4.556 nan 0.000 0.302 111 H C 2.575 178.032 175.328 0.215 0.000 1.078 111 H CA 3.362 59.490 56.048 0.134 0.000 1.323 111 H CB 0.171 29.966 29.762 0.054 0.000 1.381 111 H HN -0.553 7.890 8.280 0.272 0.000 0.498 112 I N -1.803 118.948 120.570 0.303 0.000 2.163 112 I HA -0.538 nan 4.170 nan 0.000 0.243 112 I C 2.044 178.318 176.117 0.261 0.000 1.085 112 I CA 4.024 65.430 61.300 0.176 0.000 1.347 112 I CB -0.310 37.693 38.000 0.004 0.000 1.044 112 I HN 0.147 8.519 8.210 0.270 0.000 0.408 113 G N -1.101 107.888 108.800 0.314 0.000 2.418 113 G HA2 -0.331 nan 3.960 nan 0.000 0.217 113 G HA3 -0.331 nan 3.960 nan 0.000 0.217 113 G C 0.932 176.032 174.900 0.334 0.000 1.158 113 G CA 1.906 47.178 45.100 0.286 0.000 0.771 113 G HN -0.117 8.370 8.290 0.328 0.000 0.545 114 F N 2.988 123.103 119.950 0.275 0.000 2.126 114 F HA -0.372 nan 4.527 nan 0.000 0.299 114 F C 1.226 177.300 175.800 0.456 0.000 1.096 114 F CA 2.616 60.831 58.000 0.360 0.000 1.255 114 F CB 0.227 39.359 39.000 0.221 0.000 0.997 114 F HN -0.284 8.325 8.300 0.516 0.000 0.479 115 R N -1.825 118.914 120.500 0.399 0.000 2.073 115 R HA -0.487 nan 4.340 nan 0.000 0.234 115 R C 2.550 178.942 176.300 0.153 0.000 1.134 115 R CA 3.907 60.216 56.100 0.348 0.000 0.952 115 R CB -0.379 30.139 30.300 0.364 0.000 0.850 115 R HN -0.256 8.332 8.270 0.530 0.000 0.433 116 Q N -1.574 118.302 119.800 0.127 0.000 2.181 116 Q HA -0.295 nan 4.340 nan 0.000 0.205 116 Q C 2.284 178.275 176.000 -0.016 0.000 0.980 116 Q CA 2.829 58.665 55.803 0.055 0.000 0.862 116 Q CB -0.129 28.645 28.738 0.061 0.000 0.905 116 Q HN -0.306 8.068 8.270 0.174 0.000 0.429 117 A N -2.301 120.485 122.820 -0.057 0.000 1.997 117 A HA -0.018 nan 4.320 nan 0.000 0.212 117 A C 0.988 178.242 177.584 -0.549 0.000 1.178 117 A CA 1.750 53.615 52.037 -0.288 0.000 0.698 117 A CB 0.198 18.988 19.000 -0.350 0.000 0.842 117 A HN -0.500 7.648 8.150 0.034 0.022 0.458 118 Y N -5.014 115.176 120.300 -0.183 0.000 2.500 118 Y HA 0.064 nan 4.550 nan 0.000 0.246 118 Y C -0.670 174.963 175.900 -0.445 0.000 1.146 118 Y CA -0.231 57.715 58.100 -0.255 0.000 1.230 118 Y CB 1.693 39.917 38.460 -0.393 0.000 1.214 118 Y HN -0.477 7.725 8.280 -0.130 0.000 0.526 119 K N 3.023 123.153 120.400 -0.450 0.000 2.530 119 K HA -0.123 nan 4.320 nan 0.000 0.280 119 K C -2.105 174.110 176.600 -0.641 0.000 1.004 119 K CA -0.366 55.356 56.287 -0.942 0.000 1.071 119 K CB 0.265 32.502 32.500 -0.438 0.000 0.876 119 K HN -0.667 7.439 8.250 -0.241 0.000 0.487 120 P HA -0.072 nan 4.420 nan 0.000 0.266 120 P C -1.182 175.956 177.300 -0.269 0.000 1.186 120 P CA -0.640 62.241 63.100 -0.365 0.000 0.767 120 P CB -0.576 30.956 31.700 -0.280 0.000 0.820 121 P HA 0.145 nan 4.420 nan 0.000 0.258 121 P C -0.115 177.046 177.300 -0.232 0.000 1.403 121 P CA 0.611 63.586 63.100 -0.209 0.000 0.826 121 P CB -0.422 31.172 31.700 -0.177 0.000 1.414 122 I N 0.658 121.095 120.570 -0.221 0.000 2.201 122 I HA -0.179 nan 4.170 nan 0.000 0.233 122 I C 0.261 176.338 176.117 -0.067 0.000 1.067 122 I CA 1.000 62.194 61.300 -0.176 0.000 1.354 122 I CB -0.219 37.701 38.000 -0.133 0.000 1.108 122 I HN 0.014 7.910 8.210 -0.241 0.170 0.411 123 M N -0.356 119.241 119.600 -0.005 0.000 2.249 123 M HA 0.229 nan 4.480 nan 0.000 0.351 123 M C -2.104 174.212 176.300 0.026 0.000 1.180 123 M CA -1.978 53.380 55.300 0.096 0.000 1.127 123 M CB 0.848 33.596 32.600 0.247 0.000 1.546 123 M HN -0.408 7.740 8.290 -0.070 0.101 0.461 124 P HA -0.048 nan 4.420 nan 0.000 0.267 124 P C 0.194 177.580 177.300 0.144 0.000 1.200 124 P CA -0.513 62.610 63.100 0.038 0.000 0.772 124 P CB 0.161 31.944 31.700 0.138 0.000 0.855 125 V N 1.610 121.570 119.914 0.077 0.000 2.332 125 V HA -0.385 nan 4.120 nan 0.000 0.248 125 V C 1.633 177.828 176.094 0.167 0.000 1.055 125 V CA 3.839 66.224 62.300 0.143 0.000 1.038 125 V CB -0.500 31.377 31.823 0.090 0.000 0.651 125 V HN 0.467 8.663 8.190 0.010 0.000 0.450 126 N N -0.471 118.269 118.700 0.067 0.000 2.069 126 N HA -0.256 nan 4.740 nan 0.000 0.191 126 N C 2.208 177.682 175.510 -0.059 0.000 1.031 126 N CA 3.197 56.217 53.050 -0.049 0.000 0.852 126 N CB -0.910 37.460 38.487 -0.195 0.000 1.018 126 N HN 0.437 8.847 8.380 0.050 0.000 0.423 127 Y N -0.930 119.443 120.300 0.121 0.000 2.220 127 Y HA -0.299 nan 4.550 nan 0.000 0.291 127 Y C 2.188 178.217 175.900 0.214 0.000 1.129 127 Y CA 3.173 61.356 58.100 0.140 0.000 1.161 127 Y CB -0.123 38.421 38.460 0.140 0.000 0.997 127 Y HN -0.862 7.541 8.280 0.205 0.000 0.522 128 F N 0.780 120.892 119.950 0.270 0.000 2.102 128 F HA -0.415 nan 4.527 nan 0.000 0.298 128 F C 1.471 177.410 175.800 0.232 0.000 1.105 128 F CA 4.143 62.314 58.000 0.285 0.000 1.239 128 F CB 0.311 39.420 39.000 0.183 0.000 0.991 128 F HN -0.110 8.500 8.300 0.516 0.000 0.474 129 L N -2.954 118.390 121.223 0.203 0.000 2.217 129 L HA -0.427 nan 4.340 nan 0.000 0.211 129 L C 1.925 178.783 176.870 -0.020 0.000 1.107 129 L CA 2.766 57.636 54.840 0.051 0.000 0.783 129 L CB -0.838 41.288 42.059 0.111 0.000 0.919 129 L HN 0.380 8.797 8.230 0.311 0.000 0.442 130 D N -0.451 119.950 120.400 0.002 0.000 2.178 130 D HA -0.189 nan 4.640 nan 0.000 0.202 130 D C 2.273 178.520 176.300 -0.088 0.000 0.974 130 D CA 3.276 57.256 54.000 -0.034 0.000 0.841 130 D CB -0.266 40.523 40.800 -0.019 0.000 0.953 130 D HN -0.553 7.831 8.370 0.053 0.017 0.478 131 G N -0.593 108.142 108.800 -0.109 0.000 2.402 131 G HA2 -0.306 nan 3.960 nan 0.000 0.216 131 G HA3 -0.306 nan 3.960 nan 0.000 0.216 131 G C 1.401 176.089 174.900 -0.354 0.000 1.162 131 G CA 1.913 46.836 45.100 -0.295 0.000 0.777 131 G HN -0.075 8.103 8.290 -0.017 0.102 0.539 132 E N 1.886 121.916 120.200 -0.283 0.000 2.085 132 E HA -0.340 nan 4.350 nan 0.000 0.194 132 E C 2.357 178.890 176.600 -0.111 0.000 0.994 132 E CA 3.275 59.567 56.400 -0.180 0.000 0.801 132 E CB -0.470 29.163 29.700 -0.113 0.000 0.743 132 E HN -0.195 7.915 8.360 -0.282 0.082 0.453 133 R N -0.562 119.877 120.500 -0.102 0.000 2.080 133 R HA -0.384 nan 4.340 nan 0.000 0.236 133 R C 2.552 178.795 176.300 -0.096 0.000 1.137 133 R CA 3.375 59.431 56.100 -0.072 0.000 0.943 133 R CB -0.068 30.196 30.300 -0.059 0.000 0.846 133 R HN -0.220 7.978 8.270 -0.106 0.008 0.431 134 Q N -1.356 118.359 119.800 -0.142 0.000 2.062 134 Q HA -0.216 nan 4.340 nan 0.000 0.196 134 Q C 2.780 178.663 176.000 -0.197 0.000 0.967 134 Q CA 2.953 58.664 55.803 -0.154 0.000 0.832 134 Q CB 0.273 28.910 28.738 -0.167 0.000 0.899 134 Q HN -0.467 7.707 8.270 -0.160 0.000 0.442 135 L N -1.120 119.908 121.223 -0.325 0.000 2.017 135 L HA -0.375 nan 4.340 nan 0.000 0.208 135 L C 2.248 178.992 176.870 -0.211 0.000 1.073 135 L CA 2.896 57.478 54.840 -0.431 0.000 0.745 135 L CB -0.371 41.118 42.059 -0.951 0.000 0.894 135 L HN 0.623 8.523 8.230 -0.372 0.107 0.432 136 G N -2.624 106.129 108.800 -0.078 0.000 2.418 136 G HA2 -0.397 nan 3.960 nan 0.000 0.217 136 G HA3 -0.397 nan 3.960 nan 0.000 0.217 136 G C 0.807 175.725 174.900 0.031 0.000 1.158 136 G CA 2.447 47.622 45.100 0.125 0.000 0.771 136 G HN -0.001 8.208 8.290 -0.135 0.000 0.545 137 T N 4.849 119.390 114.554 -0.021 0.000 2.635 137 T HA -0.393 nan 4.350 nan 0.000 0.267 137 T C 2.017 176.700 174.700 -0.028 0.000 1.040 137 T CA 4.961 67.044 62.100 -0.028 0.000 1.156 137 T CB -0.417 68.425 68.868 -0.043 0.000 0.863 137 T HN -0.707 7.505 8.240 -0.046 0.000 0.430 138 R N 1.310 121.785 120.500 -0.041 0.000 2.092 138 R HA -0.207 nan 4.340 nan 0.000 0.231 138 R C 1.818 178.106 176.300 -0.020 0.000 1.119 138 R CA 2.511 58.589 56.100 -0.037 0.000 0.970 138 R CB -0.446 29.822 30.300 -0.052 0.000 0.864 138 R HN -0.693 7.540 8.270 -0.062 0.000 0.440 139 L N -0.005 121.221 121.223 0.005 0.000 2.012 139 L HA -0.344 nan 4.340 nan 0.000 0.210 139 L C 1.730 178.594 176.870 -0.012 0.000 1.073 139 L CA 3.284 58.136 54.840 0.019 0.000 0.748 139 L CB -0.307 41.813 42.059 0.103 0.000 0.891 139 L HN -0.040 8.196 8.230 0.010 0.000 0.431 140 M N -2.146 117.450 119.600 -0.006 0.000 2.132 140 M HA -0.510 nan 4.480 nan 0.000 0.263 140 M C 2.288 178.571 176.300 -0.028 0.000 1.065 140 M CA 4.488 59.775 55.300 -0.022 0.000 1.122 140 M CB -0.285 32.301 32.600 -0.023 0.000 1.365 140 M HN 0.026 8.320 8.290 0.007 0.000 0.411 141 E N -0.353 119.832 120.200 -0.026 0.000 2.118 141 E HA -0.362 nan 4.350 nan 0.000 0.195 141 E C 2.170 178.754 176.600 -0.026 0.000 0.992 141 E CA 2.803 59.188 56.400 -0.025 0.000 0.804 141 E CB -0.188 29.498 29.700 -0.023 0.000 0.741 141 E HN -0.314 8.032 8.360 -0.023 0.000 0.458 142 L N -3.491 117.712 121.223 -0.035 0.000 2.095 142 L HA -0.206 nan 4.340 nan 0.000 0.204 142 L C 2.640 179.468 176.870 -0.069 0.000 1.080 142 L CA 2.626 57.437 54.840 -0.048 0.000 0.759 142 L CB 0.144 42.168 42.059 -0.058 0.000 0.914 142 L HN -0.450 7.748 8.230 -0.034 0.012 0.439 143 R N -1.037 119.418 120.500 -0.074 0.000 2.092 143 R HA -0.295 nan 4.340 nan 0.000 0.231 143 R C 1.663 177.989 176.300 0.044 0.000 1.119 143 R CA 3.076 59.132 56.100 -0.074 0.000 0.970 143 R CB 0.053 30.316 30.300 -0.062 0.000 0.864 143 R HN 0.030 8.262 8.270 -0.063 0.000 0.440 144 N N -3.458 115.261 118.700 0.033 0.000 2.398 144 N HA -0.013 nan 4.740 nan 0.000 0.188 144 N C -0.644 174.886 175.510 0.033 0.000 1.122 144 N CA 0.151 53.221 53.050 0.035 0.000 0.866 144 N CB 0.501 38.942 38.487 -0.077 0.000 0.970 144 N HN -0.173 8.202 8.380 -0.008 0.000 0.462 145 L N 1.847 123.085 121.223 0.025 0.000 2.313 145 L HA -0.002 nan 4.340 nan 0.000 0.282 145 L C -1.011 175.884 176.870 0.042 0.000 1.092 145 L CA 0.278 55.133 54.840 0.024 0.000 0.831 145 L CB 0.454 42.518 42.059 0.009 0.000 1.159 145 L HN -0.991 7.175 8.230 0.010 0.071 0.442 146 N N 2.583 121.321 118.700 0.063 0.000 2.725 146 N HA -0.432 nan 4.740 nan 0.000 0.251 146 N C 0.919 176.471 175.510 0.070 0.000 1.031 146 N CA 1.297 54.395 53.050 0.080 0.000 0.720 146 N CB -1.535 36.986 38.487 0.056 0.000 0.930 146 N HN 0.662 9.080 8.380 0.062 0.000 0.543 147 Y N 0.198 120.420 120.300 -0.129 0.000 2.241 147 Y HA -0.410 nan 4.550 nan 0.000 0.286 147 Y C -0.641 175.024 175.900 -0.392 0.000 1.166 147 Y CA 3.165 61.067 58.100 -0.330 0.000 1.203 147 Y CB 0.237 38.360 38.460 -0.562 0.000 0.977 147 Y HN -0.288 8.080 8.280 0.145 -0.001 0.529 148 Y N -5.872 114.514 120.300 0.143 0.000 2.507 148 Y HA 0.032 nan 4.550 nan 0.000 0.254 148 Y C -0.267 175.650 175.900 0.028 0.000 1.171 148 Y CA -0.422 57.717 58.100 0.065 0.000 1.238 148 Y CB -0.511 38.019 38.460 0.117 0.000 1.148 148 Y HN -0.399 7.991 8.280 0.235 0.032 0.525 149 D N 0.143 120.619 120.400 0.128 0.000 2.144 149 D HA -0.107 nan 4.640 nan 0.000 0.200 149 D C 0.595 176.931 176.300 0.061 0.000 0.978 149 D CA 1.890 55.944 54.000 0.091 0.000 0.833 149 D CB 0.142 40.984 40.800 0.070 0.000 0.961 149 D HN -0.476 7.894 8.370 0.089 0.054 0.470 150 T N 2.057 116.632 114.554 0.036 0.000 2.779 150 T HA 0.248 nan 4.350 nan 0.000 0.296 150 T C -1.932 172.789 174.700 0.034 0.000 0.938 150 T CA -1.212 60.908 62.100 0.034 0.000 1.119 150 T CB 0.126 69.016 68.868 0.037 0.000 0.891 150 T HN -0.100 8.146 8.240 0.010 0.000 0.526 151 P HA 0.077 nan 4.420 nan 0.000 0.268 151 P C 0.544 177.861 177.300 0.029 0.000 1.208 151 P CA -0.783 62.337 63.100 0.034 0.000 0.777 151 P CB 0.700 32.416 31.700 0.025 0.000 0.875 152 L N 2.937 124.178 121.223 0.031 0.000 2.079 152 L HA -0.478 nan 4.340 nan 0.000 0.210 152 L C 2.045 178.926 176.870 0.019 0.000 1.081 152 L CA 3.640 58.497 54.840 0.027 0.000 0.752 152 L CB -0.533 41.546 42.059 0.033 0.000 0.896 152 L HN 0.310 8.562 8.230 0.036 0.000 0.433 153 E N -2.067 118.140 120.200 0.011 0.000 2.085 153 E HA -0.348 nan 4.350 nan 0.000 0.194 153 E C 2.611 179.212 176.600 0.000 0.000 0.994 153 E CA 3.418 59.818 56.400 -0.000 0.000 0.801 153 E CB -0.842 28.854 29.700 -0.007 0.000 0.743 153 E HN 0.561 8.909 8.360 0.012 0.020 0.453 154 E N -0.056 120.148 120.200 0.006 0.000 2.112 154 E HA -0.211 nan 4.350 nan 0.000 0.190 154 E C 2.085 178.694 176.600 0.014 0.000 0.979 154 E CA 2.196 58.598 56.400 0.004 0.000 0.814 154 E CB 0.038 29.744 29.700 0.010 0.000 0.762 154 E HN -0.685 7.675 8.360 0.011 0.007 0.460 155 L N 0.100 121.344 121.223 0.036 0.000 2.141 155 L HA -0.303 nan 4.340 nan 0.000 0.209 155 L C 1.739 178.648 176.870 0.064 0.000 1.094 155 L CA 2.827 57.711 54.840 0.073 0.000 0.763 155 L CB -0.297 41.795 42.059 0.056 0.000 0.908 155 L HN 0.087 8.261 8.230 0.030 0.074 0.437 156 R N -1.592 118.929 120.500 0.035 0.000 2.081 156 R HA -0.417 nan 4.340 nan 0.000 0.235 156 R C 2.551 178.851 176.300 0.001 0.000 1.131 156 R CA 4.077 60.193 56.100 0.027 0.000 0.960 156 R CB -0.386 29.924 30.300 0.017 0.000 0.856 156 R HN 0.363 8.642 8.270 0.027 0.007 0.436 157 K N -0.657 119.730 120.400 -0.021 0.000 2.103 157 K HA -0.244 nan 4.320 nan 0.000 0.204 157 K C 2.323 178.853 176.600 -0.117 0.000 1.052 157 K CA 2.575 58.828 56.287 -0.057 0.000 0.945 157 K CB -0.287 32.179 32.500 -0.055 0.000 0.722 157 K HN -0.683 7.475 8.250 -0.013 0.084 0.443 158 Q N -1.240 118.475 119.800 -0.142 0.000 2.050 158 Q HA -0.255 nan 4.340 nan 0.000 0.202 158 Q C 1.965 177.701 176.000 -0.440 0.000 0.980 158 Q CA 2.511 58.093 55.803 -0.369 0.000 0.840 158 Q CB 0.236 28.798 28.738 -0.294 0.000 0.898 158 Q HN -0.203 7.952 8.270 -0.070 0.073 0.424 159 R N -1.163 119.277 120.500 -0.100 0.000 2.096 159 R HA -0.149 nan 4.340 nan 0.000 0.235 159 R C 0.933 177.230 176.300 -0.005 0.000 1.127 159 R CA 0.525 56.663 56.100 0.063 0.000 0.968 159 R CB 0.411 30.818 30.300 0.178 0.000 0.861 159 R HN -0.100 8.175 8.270 0.008 0.000 0.440 160 G N -2.297 106.479 108.800 -0.040 0.000 2.130 160 G HA2 -0.356 nan 3.960 nan 0.000 0.216 160 G HA3 -0.356 nan 3.960 nan 0.000 0.216 160 G C -0.452 174.446 174.900 -0.003 0.000 0.999 160 G CA -0.349 44.728 45.100 -0.038 0.000 0.686 160 G HN -0.373 7.788 8.290 -0.046 0.101 0.515 161 V N -3.494 116.428 119.914 0.014 0.000 3.051 161 V HA 0.230 nan 4.120 nan 0.000 0.306 161 V C -0.283 175.815 176.094 0.008 0.000 1.083 161 V CA -1.237 61.076 62.300 0.021 0.000 1.104 161 V CB 1.007 32.849 31.823 0.032 0.000 1.027 161 V HN -0.462 7.738 8.190 0.017 0.000 0.483 162 R N 2.341 122.846 120.500 0.008 0.000 2.215 162 R HA 0.276 nan 4.340 nan 0.000 0.336 162 R C -0.696 175.612 176.300 0.013 0.000 0.996 162 R CA -0.565 55.538 56.100 0.005 0.000 0.847 162 R CB 0.570 30.872 30.300 0.002 0.000 1.127 162 R HN 0.247 8.524 8.270 0.011 0.000 0.465 163 V N 6.785 126.708 119.914 0.015 0.000 2.415 163 V HA -0.024 nan 4.120 nan 0.000 0.267 163 V C 0.655 176.775 176.094 0.044 0.000 1.042 163 V CA 0.736 63.054 62.300 0.031 0.000 1.000 163 V CB -0.882 30.952 31.823 0.019 0.000 1.015 163 V HN 0.461 8.655 8.190 0.007 0.000 0.478 164 V N 4.359 124.308 119.914 0.058 0.000 2.795 164 V HA -0.039 nan 4.120 nan 0.000 0.243 164 V C -0.206 175.960 176.094 0.121 0.000 1.069 164 V CA 0.287 62.624 62.300 0.060 0.000 1.089 164 V CB 0.529 32.369 31.823 0.028 0.000 0.756 164 V HN 0.715 8.938 8.190 0.055 0.000 0.471 165 H N 0.000 119.069 119.070 -0.002 0.000 2.539 165 H HA 0.000 nan 4.556 nan 0.000 0.296 165 H CA 0.000 56.048 56.048 0.000 0.000 1.023 165 H CB 0.000 29.763 29.762 0.002 0.000 1.292 165 H HN 0.000 8.361 8.280 0.135 0.000 0.496