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 1t3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE ECPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 K N 0.540 120.940 120.400 0.001 0.000 2.102 2 K HA 0.746 5.068 4.320 0.002 0.000 0.244 2 K C 0.494 177.095 176.600 0.001 0.000 1.021 2 K CA -0.178 56.109 56.287 0.001 0.000 0.913 2 K CB 1.304 33.805 32.500 0.001 0.000 1.062 2 K HN 0.881 nan 8.250 nan 0.000 0.485 3 A N 0.887 123.708 122.820 0.000 0.000 2.511 3 A HA 0.322 4.643 4.320 0.002 0.000 0.242 3 A C -0.231 177.353 177.584 0.000 0.000 1.069 3 A CA -0.325 51.712 52.037 0.000 0.000 0.763 3 A CB 0.226 19.226 19.000 -0.000 0.000 1.001 3 A HN 0.546 nan 8.150 nan 0.000 0.498 4 V N 3.484 123.398 119.914 -0.000 0.000 3.204 4 V HA 0.743 4.864 4.120 0.002 0.000 0.298 4 V C -1.206 174.887 176.094 -0.001 0.000 1.328 4 V CA -0.614 61.686 62.300 0.000 0.000 1.035 4 V CB 2.005 33.829 31.823 0.001 0.000 1.095 4 V HN 1.107 nan 8.190 nan 0.000 0.442 5 I N 4.026 124.595 120.570 -0.002 0.000 2.769 5 I HA 0.942 5.113 4.170 0.002 0.000 0.298 5 I C -0.673 175.443 176.117 -0.002 0.000 1.128 5 I CA -0.347 60.950 61.300 -0.004 0.000 1.031 5 I CB 2.091 40.085 38.000 -0.009 0.000 1.235 5 I HN 1.047 nan 8.210 nan 0.000 0.423 6 A N 7.421 130.240 122.820 -0.003 0.000 2.435 6 A HA 0.850 5.171 4.320 0.002 0.000 0.304 6 A C -1.100 176.479 177.584 -0.009 0.000 1.064 6 A CA -0.633 51.405 52.037 0.002 0.000 0.727 6 A CB 1.513 20.522 19.000 0.016 0.000 1.284 6 A HN 0.782 nan 8.150 nan 0.000 0.415 7 I N -0.884 119.676 120.570 -0.017 0.000 3.042 7 I HA 0.921 5.092 4.170 0.002 0.000 0.310 7 I C -0.693 175.415 176.117 -0.016 0.000 1.117 7 I CA -0.988 60.271 61.300 -0.069 0.000 1.003 7 I CB 2.424 40.349 38.000 -0.124 0.000 1.228 7 I HN 0.966 nan 8.210 nan 0.000 0.443 8 H N 0.690 119.691 119.070 -0.116 0.000 2.928 8 H HA 0.769 5.326 4.556 0.002 0.000 0.371 8 H C -0.497 174.700 175.328 -0.218 0.000 1.186 8 H CA -0.819 55.157 56.048 -0.119 0.000 1.134 8 H CB 1.934 31.656 29.762 -0.066 0.000 1.824 8 H HN 0.816 nan 8.280 nan 0.000 0.554 9 G N 0.054 108.823 108.800 -0.051 0.000 3.993 9 G HA2 0.546 4.507 3.960 0.002 0.000 0.294 9 G HA3 0.546 4.507 3.960 0.002 0.000 0.294 9 G C 0.033 175.080 174.900 0.245 0.000 1.043 9 G CA -0.196 44.816 45.100 -0.147 0.000 0.839 9 G HN 1.253 nan 8.290 nan 0.000 0.516 10 G N -0.966 108.041 108.800 0.344 0.000 2.885 10 G HA2 0.489 4.450 3.960 0.002 0.000 0.685 10 G HA3 0.489 4.450 3.960 0.002 0.000 0.685 10 G C -0.374 174.574 174.900 0.081 0.000 1.216 10 G CA -0.289 44.933 45.100 0.203 0.000 0.790 10 G HN 1.261 nan 8.290 nan 0.000 0.631 11 A N 0.536 123.359 122.820 0.004 0.000 2.325 11 A HA 1.114 5.435 4.320 0.002 0.000 0.333 11 A C 1.415 178.993 177.584 -0.011 0.000 1.155 11 A CA 1.227 53.250 52.037 -0.023 0.000 0.814 11 A CB 1.452 20.412 19.000 -0.067 0.000 1.206 11 A HN 2.933 nan 8.150 nan 0.000 0.482 12 G N 0.196 108.987 108.800 -0.015 0.000 2.493 12 G HA2 0.069 4.030 3.960 0.002 0.000 0.206 12 G HA3 0.069 4.030 3.960 0.002 0.000 0.206 12 G C 1.004 175.898 174.900 -0.010 0.000 1.109 12 G CA 0.482 45.575 45.100 -0.012 0.000 0.689 12 G HN 2.096 nan 8.290 nan 0.000 0.516 13 A N 0.614 123.432 122.820 -0.005 0.000 2.543 13 A HA 0.697 5.018 4.320 0.002 0.000 0.258 13 A C 0.413 177.979 177.584 -0.030 0.000 1.391 13 A CA 0.361 52.394 52.037 -0.007 0.000 1.066 13 A CB -0.621 18.385 19.000 0.011 0.000 0.972 13 A HN 0.663 nan 8.150 nan 0.000 0.560 14 I N 0.191 120.739 120.570 -0.037 0.000 2.439 14 I HA 0.330 4.501 4.170 0.002 0.000 0.285 14 I C -0.200 175.893 176.117 -0.040 0.000 1.021 14 I CA -0.354 60.911 61.300 -0.057 0.000 1.091 14 I CB 2.232 40.188 38.000 -0.073 0.000 1.242 14 I HN 0.115 nan 8.210 nan 0.000 0.439 15 S N 5.370 121.049 115.700 -0.036 0.000 2.733 15 S HA 0.396 4.867 4.470 0.002 0.000 0.294 15 S C 0.583 175.171 174.600 -0.021 0.000 1.149 15 S CA -0.731 57.455 58.200 -0.023 0.000 1.034 15 S CB 1.506 64.697 63.200 -0.015 0.000 1.015 15 S HN 0.712 nan 8.310 nan 0.000 0.486 16 R N 4.493 124.983 120.500 -0.017 0.000 2.091 16 R HA 0.024 4.365 4.340 0.002 0.000 0.238 16 R C 2.069 178.365 176.300 -0.006 0.000 1.136 16 R CA 2.469 58.562 56.100 -0.011 0.000 0.959 16 R CB -0.894 29.401 30.300 -0.008 0.000 0.856 16 R HN 0.778 nan 8.270 nan 0.000 0.437 17 A N -0.051 122.766 122.820 -0.005 0.000 2.121 17 A HA -0.104 4.217 4.320 0.002 0.000 0.218 17 A C 1.570 179.153 177.584 -0.001 0.000 1.154 17 A CA 1.269 53.304 52.037 -0.002 0.000 0.679 17 A CB -0.232 18.767 19.000 -0.002 0.000 0.795 17 A HN 0.574 nan 8.150 nan 0.000 0.458 18 Q N -1.168 118.630 119.800 -0.004 0.000 2.282 18 Q HA 0.257 4.598 4.340 0.002 0.000 0.206 18 Q C -0.142 175.859 176.000 0.001 0.000 0.878 18 Q CA -0.098 55.704 55.803 -0.001 0.000 0.944 18 Q CB 0.341 29.077 28.738 -0.003 0.000 1.100 18 Q HN 0.501 nan 8.270 nan 0.000 0.509 19 M N 1.007 120.607 119.600 -0.001 0.000 2.444 19 M HA 0.312 4.793 4.480 0.002 0.000 0.319 19 M C 0.275 176.584 176.300 0.014 0.000 1.183 19 M CA -0.280 55.023 55.300 0.005 0.000 1.032 19 M CB 1.592 34.187 32.600 -0.007 0.000 1.569 19 M HN -0.075 nan 8.290 nan 0.000 0.468 20 S N 0.754 116.469 115.700 0.025 0.000 2.621 20 S HA 0.456 4.927 4.470 0.002 0.000 0.302 20 S C 0.495 175.115 174.600 0.033 0.000 1.093 20 S CA -0.865 57.351 58.200 0.026 0.000 1.017 20 S CB 1.685 64.901 63.200 0.027 0.000 1.077 20 S HN 0.686 nan 8.310 nan 0.000 0.517 21 L N 1.113 122.352 121.223 0.028 0.000 2.131 21 L HA -0.019 4.322 4.340 0.002 0.000 0.210 21 L C 2.391 179.284 176.870 0.039 0.000 1.092 21 L CA 1.851 56.710 54.840 0.032 0.000 0.759 21 L CB -0.891 41.182 42.059 0.024 0.000 0.903 21 L HN 0.744 nan 8.230 nan 0.000 0.435 22 Q N -0.407 119.413 119.800 0.033 0.000 2.170 22 Q HA -0.204 4.137 4.340 0.002 0.000 0.203 22 Q C 2.215 178.242 176.000 0.045 0.000 0.976 22 Q CA 1.547 57.368 55.803 0.030 0.000 0.858 22 Q CB -0.277 28.473 28.738 0.019 0.000 0.907 22 Q HN 0.687 nan 8.270 nan 0.000 0.433 23 Q N 0.294 120.134 119.800 0.067 0.000 2.049 23 Q HA -0.135 4.206 4.340 0.002 0.000 0.198 23 Q C 1.917 178.048 176.000 0.218 0.000 0.971 23 Q CA 1.110 56.989 55.803 0.125 0.000 0.833 23 Q CB 0.037 28.857 28.738 0.136 0.000 0.896 23 Q HN 0.471 nan 8.270 nan 0.000 0.434 24 E N 0.603 120.891 120.200 0.148 0.000 2.118 24 E HA -0.197 4.154 4.350 0.002 0.000 0.195 24 E C 1.978 178.667 176.600 0.149 0.000 0.992 24 E CA 0.915 57.404 56.400 0.147 0.000 0.804 24 E CB -0.101 29.642 29.700 0.072 0.000 0.741 24 E HN 0.305 nan 8.360 nan 0.000 0.458 25 L N 0.450 121.729 121.223 0.094 0.000 2.093 25 L HA -0.161 4.180 4.340 0.002 0.000 0.208 25 L C 2.573 179.475 176.870 0.054 0.000 1.085 25 L CA 1.076 55.956 54.840 0.066 0.000 0.755 25 L CB -0.281 41.801 42.059 0.039 0.000 0.904 25 L HN 0.081 nan 8.230 nan 0.000 0.435 26 R N -1.061 119.454 120.500 0.025 0.000 2.081 26 R HA -0.178 4.163 4.340 0.002 0.000 0.235 26 R C 2.291 178.522 176.300 -0.115 0.000 1.131 26 R CA 1.584 57.640 56.100 -0.074 0.000 0.960 26 R CB -0.477 29.726 30.300 -0.161 0.000 0.856 26 R HN 0.292 nan 8.270 nan 0.000 0.436 27 Y N 0.907 121.197 120.300 -0.016 0.000 2.181 27 Y HA -0.190 4.361 4.550 0.002 0.000 0.288 27 Y C 2.279 178.237 175.900 0.096 0.000 1.146 27 Y CA 1.348 59.463 58.100 0.025 0.000 1.164 27 Y CB -0.200 38.278 38.460 0.030 0.000 0.982 27 Y HN -0.012 nan 8.280 nan 0.000 0.515 28 I N -0.151 120.548 120.570 0.215 0.000 2.226 28 I HA -0.287 3.884 4.170 0.002 0.000 0.245 28 I C 2.064 178.247 176.117 0.109 0.000 1.100 28 I CA 1.505 62.894 61.300 0.148 0.000 1.374 28 I CB -0.420 37.642 38.000 0.103 0.000 1.057 28 I HN 0.307 nan 8.210 nan 0.000 0.413 29 E N 1.096 121.341 120.200 0.075 0.000 2.051 29 E HA -0.211 4.140 4.350 0.002 0.000 0.192 29 E C 2.385 179.021 176.600 0.059 0.000 0.991 29 E CA 1.362 57.790 56.400 0.048 0.000 0.799 29 E CB -0.219 29.492 29.700 0.017 0.000 0.748 29 E HN 0.529 nan 8.360 nan 0.000 0.449 30 A N 1.253 124.115 122.820 0.070 0.000 1.898 30 A HA -0.138 4.183 4.320 0.002 0.000 0.216 30 A C 2.221 179.907 177.584 0.170 0.000 1.181 30 A CA 0.974 53.082 52.037 0.119 0.000 0.620 30 A CB -0.635 18.441 19.000 0.126 0.000 0.819 30 A HN 0.109 nan 8.150 nan 0.000 0.442 31 L N -0.846 120.503 121.223 0.211 0.000 2.017 31 L HA -0.177 4.164 4.340 0.002 0.000 0.208 31 L C 2.932 179.846 176.870 0.073 0.000 1.073 31 L CA 1.596 56.520 54.840 0.141 0.000 0.745 31 L CB -0.473 41.690 42.059 0.173 0.000 0.894 31 L HN 0.472 nan 8.230 nan 0.000 0.432 32 S N -0.575 115.170 115.700 0.075 0.000 2.368 32 S HA -0.190 4.281 4.470 0.002 0.000 0.225 32 S C 2.119 176.740 174.600 0.036 0.000 1.030 32 S CA 1.278 59.506 58.200 0.047 0.000 0.999 32 S CB -0.124 63.102 63.200 0.045 0.000 0.844 32 S HN 0.450 nan 8.310 nan 0.000 0.459 33 A N 1.193 124.037 122.820 0.040 0.000 1.902 33 A HA -0.009 4.312 4.320 0.002 0.000 0.217 33 A C 2.097 179.694 177.584 0.022 0.000 1.181 33 A CA 1.548 53.602 52.037 0.029 0.000 0.623 33 A CB -0.709 18.309 19.000 0.030 0.000 0.818 33 A HN 0.622 nan 8.150 nan 0.000 0.443 34 I N -1.188 119.397 120.570 0.025 0.000 2.286 34 I HA -0.146 4.025 4.170 0.002 0.000 0.245 34 I C 2.358 178.470 176.117 -0.007 0.000 1.104 34 I CA 0.934 62.237 61.300 0.004 0.000 1.397 34 I CB -0.262 37.732 38.000 -0.010 0.000 1.072 34 I HN 0.214 nan 8.210 nan 0.000 0.417 35 V N 0.950 120.861 119.914 -0.005 0.000 2.490 35 V HA -0.271 3.851 4.120 0.002 0.000 0.250 35 V C 2.306 178.400 176.094 -0.001 0.000 1.061 35 V CA 2.028 64.323 62.300 -0.008 0.000 1.064 35 V CB -0.305 31.517 31.823 -0.002 0.000 0.670 35 V HN 0.416 nan 8.190 nan 0.000 0.461 36 E N -0.705 119.498 120.200 0.006 0.000 2.077 36 E HA -0.188 4.163 4.350 0.002 0.000 0.193 36 E C 2.197 178.798 176.600 0.003 0.000 0.989 36 E CA 1.810 58.214 56.400 0.006 0.000 0.800 36 E CB -0.225 29.480 29.700 0.010 0.000 0.746 36 E HN 0.615 nan 8.360 nan 0.000 0.452 37 T N -0.062 114.493 114.554 0.002 0.000 2.720 37 T HA -0.147 4.204 4.350 0.002 0.000 0.268 37 T C 1.824 176.522 174.700 -0.003 0.000 1.037 37 T CA 1.198 63.298 62.100 0.000 0.000 1.144 37 T CB -0.511 68.356 68.868 -0.000 0.000 0.864 37 T HN 0.365 nan 8.240 nan 0.000 0.444 38 G N 0.796 109.592 108.800 -0.007 0.000 2.418 38 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 38 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 38 G C 1.509 176.406 174.900 -0.005 0.000 1.158 38 G CA 0.545 45.639 45.100 -0.009 0.000 0.771 38 G HN 0.466 nan 8.290 nan 0.000 0.545 39 Q N 0.134 119.932 119.800 -0.003 0.000 2.061 39 Q HA -0.105 4.236 4.340 0.002 0.000 0.204 39 Q C 2.642 178.642 176.000 -0.000 0.000 0.984 39 Q CA 1.508 57.311 55.803 -0.001 0.000 0.846 39 Q CB -0.150 28.588 28.738 0.001 0.000 0.902 39 Q HN 0.418 nan 8.270 nan 0.000 0.421 40 K N 0.106 120.507 120.400 0.000 0.000 2.097 40 K HA -0.097 4.224 4.320 0.002 0.000 0.206 40 K C 2.093 178.693 176.600 -0.000 0.000 1.049 40 K CA 1.230 57.518 56.287 0.001 0.000 0.933 40 K CB -0.094 32.407 32.500 0.001 0.000 0.717 40 K HN 0.226 nan 8.250 nan 0.000 0.442 41 M N 0.685 120.285 119.600 -0.001 0.000 2.108 41 M HA -0.190 4.291 4.480 0.002 0.000 0.261 41 M C 2.134 178.433 176.300 -0.001 0.000 1.066 41 M CA 1.609 56.908 55.300 -0.001 0.000 1.107 41 M CB -0.365 32.233 32.600 -0.003 0.000 1.356 41 M HN 0.106 nan 8.290 nan 0.000 0.406 42 L N -0.350 120.872 121.223 -0.002 0.000 2.056 42 L HA -0.202 4.139 4.340 0.002 0.000 0.207 42 L C 2.512 179.382 176.870 -0.001 0.000 1.078 42 L CA 1.355 56.194 54.840 -0.002 0.000 0.749 42 L CB -0.663 41.395 42.059 -0.002 0.000 0.901 42 L HN 0.363 nan 8.230 nan 0.000 0.433 43 E N 0.484 120.684 120.200 -0.000 0.000 2.118 43 E HA -0.255 4.096 4.350 0.002 0.000 0.195 43 E C 2.012 178.612 176.600 0.000 0.000 0.992 43 E CA 1.186 57.587 56.400 0.000 0.000 0.804 43 E CB 0.006 29.706 29.700 0.001 0.000 0.741 43 E HN 0.481 nan 8.360 nan 0.000 0.458 44 A N -0.235 122.585 122.820 0.000 0.000 2.235 44 A HA 0.179 4.500 4.320 0.002 0.000 0.208 44 A C 1.691 179.275 177.584 0.000 0.000 1.172 44 A CA 1.045 53.082 52.037 0.000 0.000 0.786 44 A CB -0.366 18.634 19.000 0.000 0.000 0.804 44 A HN 0.495 nan 8.150 nan 0.000 0.479 45 G N -0.855 107.945 108.800 -0.000 0.000 2.157 45 G HA2 -0.194 3.767 3.960 0.002 0.000 0.239 45 G HA3 -0.194 3.767 3.960 0.002 0.000 0.239 45 G C -0.118 174.782 174.900 -0.000 0.000 0.982 45 G CA 0.167 45.267 45.100 -0.000 0.000 0.650 45 G HN 0.488 nan 8.290 nan 0.000 0.527 46 E N 1.151 121.351 120.200 -0.001 0.000 2.422 46 E HA 0.378 4.729 4.350 0.002 0.000 0.260 46 E C 1.169 177.769 176.600 -0.001 0.000 1.108 46 E CA 0.572 56.972 56.400 -0.001 0.000 0.943 46 E CB 0.779 30.479 29.700 -0.001 0.000 0.961 46 E HN 0.748 nan 8.360 nan 0.000 0.443 47 S N -0.214 115.486 115.700 -0.001 0.000 2.592 47 S HA 0.316 4.787 4.470 0.002 0.000 0.271 47 S C 1.119 175.718 174.600 -0.002 0.000 1.326 47 S CA -0.214 57.985 58.200 -0.001 0.000 1.024 47 S CB 1.475 64.674 63.200 -0.000 0.000 0.921 47 S HN 0.559 nan 8.310 nan 0.000 0.527 48 A N 1.668 124.487 122.820 -0.002 0.000 1.940 48 A HA -0.078 4.243 4.320 0.002 0.000 0.219 48 A C 1.998 179.579 177.584 -0.004 0.000 1.176 48 A CA 1.646 53.681 52.037 -0.003 0.000 0.631 48 A CB -0.970 18.029 19.000 -0.002 0.000 0.814 48 A HN 0.925 nan 8.150 nan 0.000 0.446 49 L N -0.017 121.204 121.223 -0.002 0.000 2.017 49 L HA -0.140 4.201 4.340 0.002 0.000 0.208 49 L C 1.589 178.457 176.870 -0.003 0.000 1.073 49 L CA 2.478 57.317 54.840 -0.002 0.000 0.745 49 L CB -0.670 41.389 42.059 0.001 0.000 0.894 49 L HN 0.320 nan 8.230 nan 0.000 0.432 50 D N -1.022 119.377 120.400 -0.002 0.000 2.178 50 D HA -0.129 4.512 4.640 0.002 0.000 0.202 50 D C 2.343 178.639 176.300 -0.005 0.000 0.974 50 D CA 1.354 55.353 54.000 -0.002 0.000 0.841 50 D CB -0.101 40.699 40.800 -0.000 0.000 0.953 50 D HN 0.262 nan 8.370 nan 0.000 0.478 51 V N 1.151 121.061 119.914 -0.007 0.000 2.307 51 V HA -0.203 3.918 4.120 0.002 0.000 0.245 51 V C 2.741 178.825 176.094 -0.017 0.000 1.045 51 V CA 1.701 63.994 62.300 -0.011 0.000 1.024 51 V CB -0.551 31.266 31.823 -0.010 0.000 0.651 51 V HN 0.177 nan 8.190 nan 0.000 0.449 52 V N -2.368 117.536 119.914 -0.017 0.000 2.515 52 V HA -0.181 3.940 4.120 0.002 0.000 0.250 52 V C 2.171 178.247 176.094 -0.029 0.000 1.058 52 V CA 2.364 64.648 62.300 -0.027 0.000 1.064 52 V CB -1.368 30.442 31.823 -0.023 0.000 0.675 52 V HN 0.531 nan 8.190 nan 0.000 0.461 53 T N 0.626 115.170 114.554 -0.018 0.000 2.737 53 T HA -0.156 4.195 4.350 0.002 0.000 0.265 53 T C 1.833 176.523 174.700 -0.017 0.000 1.038 53 T CA 2.095 64.187 62.100 -0.014 0.000 1.144 53 T CB -0.281 68.585 68.868 -0.004 0.000 0.866 53 T HN 0.647 nan 8.240 nan 0.000 0.434 54 E N 1.484 121.676 120.200 -0.014 0.000 2.077 54 E HA -0.014 4.337 4.350 0.002 0.000 0.193 54 E C 2.204 178.791 176.600 -0.023 0.000 0.989 54 E CA 1.302 57.695 56.400 -0.013 0.000 0.800 54 E CB -0.549 29.146 29.700 -0.009 0.000 0.746 54 E HN 0.422 nan 8.360 nan 0.000 0.452 55 A N -0.076 122.723 122.820 -0.034 0.000 1.902 55 A HA -0.134 4.188 4.320 0.002 0.000 0.217 55 A C 2.473 180.012 177.584 -0.074 0.000 1.181 55 A CA 1.692 53.697 52.037 -0.053 0.000 0.623 55 A CB -0.679 18.283 19.000 -0.063 0.000 0.818 55 A HN 0.207 nan 8.150 nan 0.000 0.443 56 V N -0.166 119.703 119.914 -0.074 0.000 2.548 56 V HA -0.173 3.948 4.120 0.002 0.000 0.249 56 V C 2.560 178.622 176.094 -0.052 0.000 1.055 56 V CA 1.855 64.101 62.300 -0.089 0.000 1.065 56 V CB -0.792 30.980 31.823 -0.085 0.000 0.681 56 V HN 0.635 nan 8.190 nan 0.000 0.462 57 R N 0.060 120.544 120.500 -0.027 0.000 2.103 57 R HA -0.185 4.156 4.340 0.002 0.000 0.242 57 R C 2.256 178.558 176.300 0.002 0.000 1.142 57 R CA 1.793 57.890 56.100 -0.005 0.000 0.960 57 R CB -0.313 29.989 30.300 0.003 0.000 0.858 57 R HN 0.442 nan 8.270 nan 0.000 0.439 58 L N 0.492 121.711 121.223 -0.006 0.000 2.083 58 L HA -0.185 4.156 4.340 0.002 0.000 0.209 58 L C 2.428 179.313 176.870 0.026 0.000 1.083 58 L CA 1.029 55.875 54.840 0.009 0.000 0.752 58 L CB -0.298 41.762 42.059 0.001 0.000 0.899 58 L HN 0.265 nan 8.230 nan 0.000 0.433 59 L N -0.681 120.531 121.223 -0.017 0.000 2.093 59 L HA -0.180 4.161 4.340 0.002 0.000 0.208 59 L C 2.492 179.404 176.870 0.071 0.000 1.085 59 L CA 1.123 55.953 54.840 -0.016 0.000 0.755 59 L CB -0.410 41.517 42.059 -0.221 0.000 0.904 59 L HN 0.264 nan 8.230 nan 0.000 0.435 60 E N -0.201 120.014 120.200 0.026 0.000 2.051 60 E HA -0.207 4.144 4.350 0.002 0.000 0.192 60 E C 2.107 178.750 176.600 0.072 0.000 0.991 60 E CA 0.987 57.411 56.400 0.040 0.000 0.799 60 E CB 0.021 29.731 29.700 0.017 0.000 0.748 60 E HN 0.376 nan 8.360 nan 0.000 0.449 61 E N 0.296 120.535 120.200 0.065 0.000 2.204 61 E HA -0.123 4.228 4.350 0.002 0.000 0.195 61 E C 0.741 177.379 176.600 0.063 0.000 0.990 61 E CA 0.285 56.722 56.400 0.062 0.000 0.821 61 E CB -0.447 29.279 29.700 0.043 0.000 0.750 61 E HN 0.159 nan 8.360 nan 0.000 0.477 62 C N 2.759 122.117 119.300 0.097 0.000 2.624 62 C HA 0.139 4.600 4.460 0.002 0.000 0.397 62 C C -1.377 173.640 174.990 0.046 0.000 1.331 62 C CA -1.625 57.447 59.018 0.089 0.000 1.716 62 C CB 0.103 27.970 27.740 0.212 0.000 2.452 62 C HN 0.067 nan 8.230 nan 0.000 0.586 63 P HA -0.031 nan 4.420 nan 0.000 0.230 63 P C 1.262 178.488 177.300 -0.123 0.000 1.158 63 P CA 1.042 64.117 63.100 -0.043 0.000 0.769 63 P CB -0.010 31.666 31.700 -0.041 0.000 0.807 64 L N -2.679 118.359 121.223 -0.308 0.000 2.201 64 L HA -0.040 4.301 4.340 0.002 0.000 0.212 64 L C 0.744 177.320 176.870 -0.490 0.000 1.105 64 L CA 0.871 55.358 54.840 -0.589 0.000 0.775 64 L CB -0.494 40.809 42.059 -1.260 0.000 0.913 64 L HN -0.050 nan 8.230 nan 0.000 0.440 65 F N -0.868 119.113 119.950 0.052 0.000 2.480 65 F HA 0.237 4.765 4.527 0.002 0.000 0.329 65 F C 0.652 176.475 175.800 0.040 0.000 1.091 65 F CA -1.115 56.938 58.000 0.089 0.000 0.972 65 F CB 0.768 39.805 39.000 0.062 0.000 1.150 65 F HN -0.223 nan 8.300 nan 0.000 0.467 66 N N 2.605 121.453 118.700 0.246 0.000 2.739 66 N HA 0.493 5.234 4.740 0.002 0.000 0.266 66 N C -1.314 174.233 175.510 0.061 0.000 1.168 66 N CA 0.137 53.255 53.050 0.114 0.000 1.055 66 N CB -0.084 38.466 38.487 0.104 0.000 1.393 66 N HN 0.758 nan 8.380 nan 0.000 0.514 67 A N 1.023 123.856 122.820 0.022 0.000 2.573 67 A HA 0.609 4.931 4.320 0.002 0.000 0.299 67 A C 0.719 178.256 177.584 -0.078 0.000 1.060 67 A CA -0.372 51.639 52.037 -0.045 0.000 0.736 67 A CB 0.352 19.339 19.000 -0.021 0.000 1.280 67 A HN 0.891 nan 8.150 nan 0.000 0.401 68 G N 0.898 109.580 108.800 -0.196 0.000 2.652 68 G HA2 -0.203 3.758 3.960 0.002 0.000 0.318 68 G HA3 -0.203 3.758 3.960 0.002 0.000 0.318 68 G C 0.384 175.273 174.900 -0.018 0.000 1.295 68 G CA 0.546 45.544 45.100 -0.169 0.000 0.999 68 G HN 1.621 nan 8.290 nan 0.000 0.548 69 I N 2.540 123.228 120.570 0.197 0.000 2.668 69 I HA 0.332 4.503 4.170 0.002 0.000 0.285 69 I C 1.629 177.775 176.117 0.048 0.000 1.168 69 I CA 1.880 63.283 61.300 0.172 0.000 1.424 69 I CB 0.463 38.527 38.000 0.106 0.000 1.377 69 I HN 1.819 nan 8.210 nan 0.000 0.560 70 G N 4.124 112.923 108.800 -0.002 0.000 2.179 70 G HA2 -0.169 3.792 3.960 0.002 0.000 0.220 70 G HA3 -0.169 3.792 3.960 0.002 0.000 0.220 70 G C 0.380 175.254 174.900 -0.045 0.000 0.990 70 G CA -0.183 44.910 45.100 -0.011 0.000 0.646 70 G HN 0.989 nan 8.290 nan 0.000 0.517 71 A N 0.539 123.263 122.820 -0.160 0.000 2.498 71 A HA 0.638 4.959 4.320 0.002 0.000 0.239 71 A C 1.391 178.929 177.584 -0.077 0.000 1.068 71 A CA 0.453 52.389 52.037 -0.167 0.000 0.766 71 A CB 0.238 19.030 19.000 -0.347 0.000 1.003 71 A HN 1.959 nan 8.150 nan 0.000 0.497 72 V N -0.085 119.841 119.914 0.021 0.000 3.432 72 V HA 0.427 4.548 4.120 0.002 0.000 0.304 72 V C 0.041 176.186 176.094 0.085 0.000 1.107 72 V CA -0.186 62.175 62.300 0.101 0.000 1.153 72 V CB -0.261 31.629 31.823 0.112 0.000 1.072 72 V HN 0.530 nan 8.190 nan 0.000 0.485 73 F N 0.945 120.978 119.950 0.139 0.000 2.422 73 F HA 0.570 5.098 4.527 0.002 0.000 0.333 73 F C 1.169 176.973 175.800 0.007 0.000 1.095 73 F CA 0.059 58.075 58.000 0.026 0.000 1.038 73 F CB 1.722 40.738 39.000 0.027 0.000 1.156 73 F HN 0.946 nan 8.300 nan 0.000 0.483 74 T N -0.708 113.935 114.554 0.149 0.000 2.732 74 T HA 0.190 4.541 4.350 0.002 0.000 0.287 74 T C 1.318 176.076 174.700 0.098 0.000 0.993 74 T CA -0.646 61.511 62.100 0.095 0.000 0.966 74 T CB 0.639 69.541 68.868 0.057 0.000 1.047 74 T HN 0.774 nan 8.240 nan 0.000 0.527 75 R N -0.042 120.492 120.500 0.057 0.000 2.285 75 R HA 0.005 4.346 4.340 0.002 0.000 0.213 75 R C 0.297 176.618 176.300 0.036 0.000 1.068 75 R CA 1.096 57.217 56.100 0.036 0.000 1.004 75 R CB -0.403 29.910 30.300 0.021 0.000 0.873 75 R HN 0.480 nan 8.270 nan 0.000 0.467 76 D N 1.388 121.818 120.400 0.049 0.000 2.328 76 D HA 0.025 4.666 4.640 0.002 0.000 0.221 76 D C -0.415 175.927 176.300 0.070 0.000 1.072 76 D CA 0.171 54.200 54.000 0.049 0.000 0.850 76 D CB 0.144 40.971 40.800 0.045 0.000 0.922 76 D HN 0.296 nan 8.370 nan 0.000 0.516 77 E N -0.156 120.106 120.200 0.103 0.000 2.476 77 E HA -0.174 4.178 4.350 0.002 0.000 0.251 77 E C -0.051 176.679 176.600 0.216 0.000 1.130 77 E CA 0.663 57.172 56.400 0.181 0.000 0.736 77 E CB -2.087 27.669 29.700 0.094 0.000 1.298 77 E HN 0.412 nan 8.360 nan 0.000 0.400 78 T N -2.534 112.080 114.554 0.099 0.000 2.938 78 T HA 0.515 4.866 4.350 0.002 0.000 0.285 78 T C -0.210 174.320 174.700 -0.284 0.000 1.028 78 T CA -0.963 61.107 62.100 -0.050 0.000 1.005 78 T CB 1.817 70.696 68.868 0.017 0.000 1.157 78 T HN 0.165 nan 8.240 nan 0.000 0.550 79 H N 0.675 119.752 119.070 0.011 0.000 2.481 79 H HA 0.518 5.074 4.556 0.002 0.000 0.333 79 H C -0.646 174.635 175.328 -0.079 0.000 1.066 79 H CA -0.508 55.487 56.048 -0.087 0.000 1.209 79 H CB 1.333 31.029 29.762 -0.109 0.000 1.445 79 H HN 0.702 nan 8.280 nan 0.000 0.488 80 E N 3.658 123.868 120.200 0.017 0.000 2.218 80 E HA 0.399 4.750 4.350 0.002 0.000 0.263 80 E C -0.514 176.047 176.600 -0.066 0.000 0.879 80 E CA -0.484 55.907 56.400 -0.015 0.000 0.762 80 E CB 2.217 31.919 29.700 0.004 0.000 1.166 80 E HN 0.350 nan 8.360 nan 0.000 0.415 81 L N 2.593 123.752 121.223 -0.106 0.000 2.330 81 L HA 0.608 4.949 4.340 0.002 0.000 0.271 81 L C -0.409 176.411 176.870 -0.083 0.000 1.013 81 L CA -0.986 53.767 54.840 -0.145 0.000 0.816 81 L CB 1.507 43.400 42.059 -0.276 0.000 1.287 81 L HN 0.440 nan 8.230 nan 0.000 0.435 82 D N 1.283 121.641 120.400 -0.070 0.000 2.732 82 D HA 0.761 5.403 4.640 0.002 0.000 0.229 82 D C -1.029 175.249 176.300 -0.037 0.000 1.152 82 D CA -0.332 53.644 54.000 -0.041 0.000 0.854 82 D CB 2.850 43.634 40.800 -0.027 0.000 1.590 82 D HN 0.636 nan 8.370 nan 0.000 0.468 83 A N 0.020 122.825 122.820 -0.025 0.000 2.610 83 A HA 0.683 5.004 4.320 0.002 0.000 0.291 83 A C -1.655 175.923 177.584 -0.011 0.000 1.086 83 A CA -0.633 51.392 52.037 -0.020 0.000 0.677 83 A CB 1.889 20.875 19.000 -0.023 0.000 1.278 83 A HN 0.680 nan 8.150 nan 0.000 0.414 84 C N 0.763 120.058 119.300 -0.008 0.000 2.985 84 C HA 0.870 5.331 4.460 0.002 0.000 0.314 84 C C -1.324 173.664 174.990 -0.003 0.000 1.215 84 C CA 0.270 59.285 59.018 -0.004 0.000 1.414 84 C CB 0.913 28.651 27.740 -0.002 0.000 1.842 84 C HN 1.955 nan 8.230 nan 0.000 0.477 85 V N 3.490 123.404 119.914 0.000 0.000 2.841 85 V HA 0.814 4.935 4.120 0.002 0.000 0.310 85 V C -0.904 175.191 176.094 0.002 0.000 1.090 85 V CA -0.591 61.709 62.300 0.000 0.000 0.930 85 V CB 1.678 33.503 31.823 0.003 0.000 1.014 85 V HN 1.112 nan 8.190 nan 0.000 0.425 86 M N 3.168 122.768 119.600 0.001 0.000 2.446 86 M HA 0.611 5.093 4.480 0.002 0.000 0.294 86 M C -1.996 174.305 176.300 0.001 0.000 1.158 86 M CA -0.318 54.982 55.300 0.001 0.000 0.899 86 M CB 2.149 34.749 32.600 0.001 0.000 1.687 86 M HN 1.014 nan 8.290 nan 0.000 0.455 87 D N 2.617 123.017 120.400 0.001 0.000 2.373 87 D HA 0.383 5.024 4.640 0.002 0.000 0.227 87 D C 0.918 177.218 176.300 -0.000 0.000 1.091 87 D CA -0.028 53.972 54.000 0.001 0.000 0.840 87 D CB 1.603 42.404 40.800 0.001 0.000 1.060 87 D HN 0.787 nan 8.370 nan 0.000 0.502 88 G N 3.843 112.643 108.800 -0.000 0.000 2.598 88 G HA2 -0.258 3.704 3.960 0.002 0.000 0.215 88 G HA3 -0.258 3.704 3.960 0.002 0.000 0.215 88 G C 1.376 176.276 174.900 -0.001 0.000 1.131 88 G CA 0.169 45.268 45.100 -0.001 0.000 0.785 88 G HN 0.497 nan 8.290 nan 0.000 0.539 89 N N 0.994 119.693 118.700 -0.001 0.000 2.109 89 N HA -0.113 4.629 4.740 0.002 0.000 0.188 89 N C 2.372 177.882 175.510 -0.001 0.000 1.034 89 N CA 2.203 55.253 53.050 -0.001 0.000 0.846 89 N CB -0.285 38.201 38.487 -0.001 0.000 1.010 89 N HN 0.231 nan 8.380 nan 0.000 0.425 90 T N -2.079 112.474 114.554 -0.002 0.000 3.044 90 T HA 0.225 4.576 4.350 0.002 0.000 0.250 90 T C 1.003 175.702 174.700 -0.003 0.000 1.081 90 T CA 0.110 62.209 62.100 -0.002 0.000 1.040 90 T CB -0.180 68.687 68.868 -0.003 0.000 0.962 90 T HN 0.251 nan 8.240 nan 0.000 0.506 91 L N -0.759 120.463 121.223 -0.002 0.000 4.429 91 L HA -0.179 4.162 4.340 0.002 0.000 0.422 91 L C 0.053 176.921 176.870 -0.003 0.000 1.149 91 L CA 0.456 55.294 54.840 -0.002 0.000 0.972 91 L CB -1.701 40.356 42.059 -0.003 0.000 2.059 91 L HN 0.331 nan 8.230 nan 0.000 0.870 92 K N 0.921 121.319 120.400 -0.003 0.000 2.202 92 K HA 0.722 5.043 4.320 0.002 0.000 0.264 92 K C 0.363 176.963 176.600 -0.001 0.000 1.010 92 K CA 0.634 56.919 56.287 -0.003 0.000 0.940 92 K CB 1.733 34.231 32.500 -0.003 0.000 0.983 92 K HN 0.250 nan 8.250 nan 0.000 0.475 93 A N 0.307 123.127 122.820 -0.001 0.000 2.587 93 A HA 0.758 5.079 4.320 0.002 0.000 0.293 93 A C -0.815 176.770 177.584 0.002 0.000 1.087 93 A CA -0.435 51.602 52.037 0.001 0.000 0.692 93 A CB 2.193 21.192 19.000 -0.001 0.000 1.291 93 A HN 0.640 nan 8.150 nan 0.000 0.407 94 G N -0.779 108.024 108.800 0.004 0.000 2.682 94 G HA2 0.846 4.807 3.960 0.002 0.000 0.300 94 G HA3 0.846 4.807 3.960 0.002 0.000 0.300 94 G C -0.832 174.069 174.900 0.002 0.000 1.391 94 G CA 0.189 45.292 45.100 0.006 0.000 0.990 94 G HN 1.963 nan 8.290 nan 0.000 0.501 95 A N 0.328 123.143 122.820 -0.008 0.000 2.549 95 A HA 0.889 5.210 4.320 0.002 0.000 0.297 95 A C -0.710 176.864 177.584 -0.017 0.000 1.061 95 A CA -0.379 51.652 52.037 -0.010 0.000 0.690 95 A CB 1.810 20.802 19.000 -0.015 0.000 1.287 95 A HN 2.194 nan 8.150 nan 0.000 0.402 96 V N -1.404 118.503 119.914 -0.011 0.000 2.789 96 V HA 1.005 5.126 4.120 0.002 0.000 0.311 96 V C -0.120 175.963 176.094 -0.018 0.000 1.073 96 V CA -0.284 62.008 62.300 -0.014 0.000 0.921 96 V CB 1.121 32.946 31.823 0.003 0.000 1.009 96 V HN 2.203 nan 8.190 nan 0.000 0.426 97 A N 2.329 125.137 122.820 -0.020 0.000 2.435 97 A HA 0.908 5.229 4.320 0.002 0.000 0.304 97 A C 0.718 178.296 177.584 -0.011 0.000 1.064 97 A CA -0.277 51.749 52.037 -0.018 0.000 0.727 97 A CB 1.372 20.361 19.000 -0.017 0.000 1.284 97 A HN 2.786 nan 8.150 nan 0.000 0.415 98 G N 0.099 108.893 108.800 -0.010 0.000 2.246 98 G HA2 0.109 4.070 3.960 0.002 0.000 0.273 98 G HA3 0.109 4.070 3.960 0.002 0.000 0.273 98 G C 0.211 175.123 174.900 0.019 0.000 1.055 98 G CA 0.554 45.656 45.100 0.003 0.000 0.851 98 G HN 2.198 nan 8.290 nan 0.000 0.500 99 V N -2.340 117.580 119.914 0.010 0.000 2.630 99 V HA 0.932 5.053 4.120 0.002 0.000 0.305 99 V C 0.790 176.905 176.094 0.035 0.000 1.046 99 V CA 0.396 62.723 62.300 0.045 0.000 0.934 99 V CB 1.809 33.656 31.823 0.039 0.000 1.003 99 V HN 1.103 nan 8.190 nan 0.000 0.451 100 S N 0.470 116.223 115.700 0.089 0.000 2.687 100 S HA 0.264 4.735 4.470 0.002 0.000 0.247 100 S C 0.688 175.270 174.600 -0.029 0.000 1.050 100 S CA -0.121 58.083 58.200 0.007 0.000 1.063 100 S CB -0.172 62.961 63.200 -0.112 0.000 1.039 100 S HN 0.904 nan 8.310 nan 0.000 0.580 101 H N 0.964 120.212 119.070 0.297 0.000 2.567 101 H HA 0.483 5.040 4.556 0.002 0.000 0.267 101 H C -0.758 174.781 175.328 0.353 0.000 1.148 101 H CA -0.208 56.033 56.048 0.321 0.000 1.031 101 H CB 0.662 30.645 29.762 0.369 0.000 1.691 101 H HN 0.290 nan 8.280 nan 0.000 0.588 102 L N 1.152 122.614 121.223 0.399 0.000 2.325 102 L HA 0.364 4.706 4.340 0.002 0.000 0.281 102 L C 1.664 178.751 176.870 0.362 0.000 1.004 102 L CA -0.432 54.602 54.840 0.323 0.000 0.823 102 L CB 2.758 44.936 42.059 0.198 0.000 1.236 102 L HN 0.023 nan 8.230 nan 0.000 0.415 103 R N 2.062 122.732 120.500 0.285 0.000 2.096 103 R HA -0.023 4.318 4.340 0.002 0.000 0.235 103 R C 0.072 176.538 176.300 0.277 0.000 1.127 103 R CA 1.177 57.459 56.100 0.302 0.000 0.968 103 R CB 0.280 30.660 30.300 0.133 0.000 0.861 103 R HN 0.621 nan 8.270 nan 0.000 0.440 104 N N 0.090 118.885 118.700 0.158 0.000 2.746 104 N HA 0.154 4.895 4.740 0.002 0.000 0.250 104 N C -2.365 173.178 175.510 0.054 0.000 1.146 104 N CA -1.305 51.797 53.050 0.088 0.000 0.828 104 N CB 1.928 40.455 38.487 0.067 0.000 1.158 104 N HN 0.009 nan 8.380 nan 0.000 0.519 105 P HA -0.190 nan 4.420 nan 0.000 0.216 105 P C 1.641 178.946 177.300 0.008 0.000 1.154 105 P CA 0.786 63.886 63.100 0.000 0.000 0.865 105 P CB 0.641 32.310 31.700 -0.052 0.000 0.789 106 V N -0.866 119.048 119.914 0.000 0.000 2.490 106 V HA -0.192 3.929 4.120 0.002 0.000 0.250 106 V C 2.072 178.177 176.094 0.019 0.000 1.061 106 V CA 1.554 63.855 62.300 0.002 0.000 1.064 106 V CB -0.980 30.836 31.823 -0.012 0.000 0.670 106 V HN 0.026 nan 8.190 nan 0.000 0.461 107 L N -0.248 120.992 121.223 0.028 0.000 2.156 107 L HA -0.015 4.326 4.340 0.002 0.000 0.208 107 L C 2.717 179.618 176.870 0.053 0.000 1.095 107 L CA 1.268 56.130 54.840 0.037 0.000 0.770 107 L CB -0.808 41.275 42.059 0.039 0.000 0.914 107 L HN 0.404 nan 8.230 nan 0.000 0.439 108 A N 0.303 123.158 122.820 0.060 0.000 1.898 108 A HA -0.113 4.208 4.320 0.002 0.000 0.216 108 A C 2.561 180.207 177.584 0.104 0.000 1.181 108 A CA 1.558 53.647 52.037 0.087 0.000 0.620 108 A CB -0.561 18.484 19.000 0.075 0.000 0.819 108 A HN 0.366 nan 8.150 nan 0.000 0.442 109 A N -0.050 122.807 122.820 0.062 0.000 1.902 109 A HA -0.169 4.152 4.320 0.002 0.000 0.217 109 A C 2.191 179.809 177.584 0.057 0.000 1.181 109 A CA 2.070 54.135 52.037 0.047 0.000 0.623 109 A CB -0.442 18.570 19.000 0.021 0.000 0.818 109 A HN 0.492 nan 8.150 nan 0.000 0.443 110 R N -0.678 119.853 120.500 0.052 0.000 2.120 110 R HA -0.057 4.284 4.340 0.002 0.000 0.234 110 R C 1.848 178.194 176.300 0.077 0.000 1.123 110 R CA 1.429 57.558 56.100 0.049 0.000 0.975 110 R CB -0.615 29.705 30.300 0.034 0.000 0.866 110 R HN 0.428 nan 8.270 nan 0.000 0.446 111 L N -0.303 120.986 121.223 0.109 0.000 2.093 111 L HA -0.077 4.264 4.340 0.002 0.000 0.208 111 L C 1.893 178.942 176.870 0.298 0.000 1.085 111 L CA 1.418 56.356 54.840 0.164 0.000 0.755 111 L CB -0.307 41.837 42.059 0.140 0.000 0.904 111 L HN 0.055 nan 8.230 nan 0.000 0.435 112 V N -0.381 119.698 119.914 0.276 0.000 2.287 112 V HA -0.367 3.754 4.120 0.002 0.000 0.248 112 V C 2.559 178.696 176.094 0.071 0.000 1.053 112 V CA 2.383 64.757 62.300 0.123 0.000 1.027 112 V CB -0.603 31.210 31.823 -0.016 0.000 0.646 112 V HN 0.593 nan 8.190 nan 0.000 0.447 113 M N -0.602 119.034 119.600 0.059 0.000 2.175 113 M HA -0.173 4.308 4.480 0.002 0.000 0.264 113 M C 2.007 178.328 176.300 0.035 0.000 1.063 113 M CA 1.896 57.214 55.300 0.031 0.000 1.119 113 M CB 0.002 32.616 32.600 0.023 0.000 1.377 113 M HN 0.405 nan 8.290 nan 0.000 0.415 114 E N -1.006 119.230 120.200 0.059 0.000 2.340 114 E HA -0.021 4.330 4.350 0.002 0.000 0.198 114 E C 0.834 177.472 176.600 0.063 0.000 0.961 114 E CA 0.357 56.785 56.400 0.048 0.000 0.905 114 E CB 0.398 30.123 29.700 0.042 0.000 0.884 114 E HN 0.607 nan 8.360 nan 0.000 0.491 115 Q N 0.725 120.597 119.800 0.120 0.000 2.165 115 Q HA 0.159 4.500 4.340 0.002 0.000 0.245 115 Q C -0.386 175.749 176.000 0.225 0.000 0.841 115 Q CA -0.208 55.678 55.803 0.138 0.000 1.078 115 Q CB 1.244 30.047 28.738 0.108 0.000 1.169 115 Q HN 0.014 nan 8.270 nan 0.000 0.475 116 S N -1.004 114.781 115.700 0.141 0.000 2.596 116 S HA 0.477 4.948 4.470 0.002 0.000 0.270 116 S C -2.622 171.892 174.600 -0.144 0.000 1.155 116 S CA -1.138 57.084 58.200 0.038 0.000 0.827 116 S CB 1.777 64.971 63.200 -0.010 0.000 1.130 116 S HN -0.137 nan 8.310 nan 0.000 0.467 117 P HA 0.224 nan 4.420 nan 0.000 0.253 117 P C -0.227 176.809 177.300 -0.440 0.000 1.260 117 P CA 0.360 63.223 63.100 -0.396 0.000 0.800 117 P CB -0.297 31.134 31.700 -0.449 0.000 1.162 118 H N -1.308 117.710 119.070 -0.087 0.000 2.585 118 H HA 0.311 4.868 4.556 0.001 0.000 0.338 118 H C 1.074 176.346 175.328 -0.094 0.000 1.295 118 H CA -0.646 55.338 56.048 -0.108 0.000 1.356 118 H CB 1.564 31.221 29.762 -0.176 0.000 1.736 118 H HN -0.323 nan 8.280 nan 0.000 0.629 119 V N -0.365 119.587 119.914 0.062 0.000 3.219 119 V HA 0.132 4.253 4.120 0.002 0.000 0.240 119 V C 0.543 176.625 176.094 -0.019 0.000 1.222 119 V CA 0.536 62.840 62.300 0.007 0.000 1.181 119 V CB 0.613 32.438 31.823 0.004 0.000 0.941 119 V HN 0.553 nan 8.190 nan 0.000 0.471 120 M N 0.605 120.180 119.600 -0.041 0.000 2.386 120 M HA 0.635 5.116 4.480 0.002 0.000 0.293 120 M C -1.876 174.355 176.300 -0.115 0.000 1.120 120 M CA -0.209 55.052 55.300 -0.065 0.000 0.909 120 M CB 2.249 34.821 32.600 -0.047 0.000 1.661 120 M HN 0.092 nan 8.290 nan 0.000 0.452 121 M N 6.019 125.549 119.600 -0.117 0.000 2.572 121 M HA 0.654 5.135 4.480 0.002 0.000 0.299 121 M C -0.985 175.266 176.300 -0.082 0.000 1.205 121 M CA -0.879 54.335 55.300 -0.142 0.000 0.876 121 M CB 2.630 35.106 32.600 -0.206 0.000 1.728 121 M HN 0.751 nan 8.290 nan 0.000 0.458 122 I N -1.541 118.986 120.570 -0.071 0.000 2.828 122 I HA 0.995 5.167 4.170 0.002 0.000 0.302 122 I C 0.378 176.481 176.117 -0.024 0.000 1.101 122 I CA -0.611 60.666 61.300 -0.039 0.000 1.031 122 I CB 1.864 39.844 38.000 -0.035 0.000 1.231 122 I HN 0.841 nan 8.210 nan 0.000 0.427 123 G N 3.439 112.237 108.800 -0.003 0.000 2.564 123 G HA2 -0.263 3.698 3.960 0.002 0.000 0.273 123 G HA3 -0.263 3.698 3.960 0.002 0.000 0.273 123 G C 0.434 175.347 174.900 0.022 0.000 1.242 123 G CA 0.690 45.802 45.100 0.020 0.000 0.951 123 G HN 0.877 nan 8.290 nan 0.000 0.564 124 E N 0.622 120.843 120.200 0.034 0.000 2.153 124 E HA -0.073 4.278 4.350 0.002 0.000 0.194 124 E C 2.725 179.321 176.600 -0.006 0.000 0.988 124 E CA 1.136 57.554 56.400 0.031 0.000 0.811 124 E CB -0.480 29.247 29.700 0.045 0.000 0.746 124 E HN 0.722 nan 8.360 nan 0.000 0.466 125 G N 1.666 110.461 108.800 -0.008 0.000 2.446 125 G HA2 -0.300 3.661 3.960 0.002 0.000 0.217 125 G HA3 -0.300 3.661 3.960 0.002 0.000 0.217 125 G C 1.742 176.634 174.900 -0.013 0.000 1.168 125 G CA 1.084 46.176 45.100 -0.014 0.000 0.771 125 G HN 0.361 nan 8.290 nan 0.000 0.551 126 A N 0.856 123.659 122.820 -0.029 0.000 1.883 126 A HA -0.053 4.268 4.320 0.002 0.000 0.217 126 A C 2.188 179.742 177.584 -0.050 0.000 1.186 126 A CA 2.034 54.068 52.037 -0.005 0.000 0.624 126 A CB -0.434 18.556 19.000 -0.017 0.000 0.822 126 A HN 0.478 nan 8.150 nan 0.000 0.444 127 E N -0.131 119.966 120.200 -0.172 0.000 2.072 127 E HA -0.170 4.182 4.350 0.002 0.000 0.191 127 E C 1.800 177.823 176.600 -0.962 0.000 0.985 127 E CA 1.118 57.179 56.400 -0.565 0.000 0.801 127 E CB -0.212 29.263 29.700 -0.375 0.000 0.750 127 E HN 0.540 nan 8.360 nan 0.000 0.452 128 N N 0.646 119.113 118.700 -0.387 0.000 2.166 128 N HA -0.167 4.574 4.740 0.002 0.000 0.186 128 N C 1.618 177.086 175.510 -0.070 0.000 1.019 128 N CA 0.855 53.818 53.050 -0.144 0.000 0.856 128 N CB -0.390 38.115 38.487 0.030 0.000 0.993 128 N HN 0.176 nan 8.380 nan 0.000 0.426 129 F N 1.556 121.410 119.950 -0.160 0.000 2.102 129 F HA -0.055 4.473 4.527 0.002 0.000 0.298 129 F C 2.151 177.900 175.800 -0.085 0.000 1.105 129 F CA 1.469 59.421 58.000 -0.080 0.000 1.239 129 F CB -0.397 38.571 39.000 -0.054 0.000 0.991 129 F HN 0.019 nan 8.300 nan 0.000 0.474 130 A N 0.465 123.090 122.820 -0.325 0.000 1.902 130 A HA -0.116 4.205 4.320 0.002 0.000 0.217 130 A C 2.244 179.708 177.584 -0.200 0.000 1.181 130 A CA 1.656 53.464 52.037 -0.381 0.000 0.623 130 A CB -1.635 17.252 19.000 -0.188 0.000 0.818 130 A HN 0.555 nan 8.150 nan 0.000 0.443 131 F N 0.147 120.048 119.950 -0.082 0.000 2.102 131 F HA -0.154 4.374 4.527 0.002 0.000 0.298 131 F C 2.913 178.657 175.800 -0.093 0.000 1.105 131 F CA 0.475 58.437 58.000 -0.063 0.000 1.239 131 F CB -0.355 38.628 39.000 -0.027 0.000 0.991 131 F HN 0.290 nan 8.300 nan 0.000 0.474 132 A N 0.358 123.214 122.820 0.060 0.000 1.948 132 A HA -0.200 4.121 4.320 0.002 0.000 0.220 132 A C 1.999 179.528 177.584 -0.093 0.000 1.177 132 A CA 1.428 53.454 52.037 -0.018 0.000 0.636 132 A CB -0.493 18.487 19.000 -0.033 0.000 0.815 132 A HN 0.184 nan 8.150 nan 0.000 0.449 133 R N -1.210 119.160 120.500 -0.217 0.000 2.319 133 R HA 0.136 4.477 4.340 0.002 0.000 0.204 133 R C 1.271 177.512 176.300 -0.098 0.000 0.954 133 R CA 0.745 56.719 56.100 -0.208 0.000 1.066 133 R CB -0.720 29.353 30.300 -0.378 0.000 0.991 133 R HN 0.923 nan 8.270 nan 0.000 0.486 134 G N 0.823 109.602 108.800 -0.035 0.000 2.176 134 G HA2 -0.284 3.677 3.960 0.002 0.000 0.232 134 G HA3 -0.284 3.677 3.960 0.002 0.000 0.232 134 G C 0.164 175.082 174.900 0.029 0.000 0.986 134 G CA 0.198 45.298 45.100 -0.000 0.000 0.643 134 G HN 0.351 nan 8.290 nan 0.000 0.522 135 M N 1.451 121.086 119.600 0.058 0.000 2.242 135 M HA 0.478 4.959 4.480 0.002 0.000 0.344 135 M C 0.708 177.122 176.300 0.190 0.000 1.140 135 M CA -0.257 55.108 55.300 0.109 0.000 1.160 135 M CB 0.580 33.240 32.600 0.100 0.000 1.491 135 M HN 0.304 nan 8.290 nan 0.000 0.459 136 E N 3.823 124.100 120.200 0.129 0.000 2.354 136 E HA 0.106 4.457 4.350 0.002 0.000 0.269 136 E C -0.786 175.871 176.600 0.095 0.000 1.036 136 E CA -0.462 55.976 56.400 0.063 0.000 0.876 136 E CB 0.801 30.517 29.700 0.026 0.000 1.009 136 E HN 0.662 nan 8.360 nan 0.000 0.416 137 R N 3.837 124.243 120.500 -0.157 0.000 2.234 137 R HA 0.248 4.589 4.340 0.002 0.000 0.324 137 R C -0.565 175.713 176.300 -0.037 0.000 1.054 137 R CA -0.534 55.430 56.100 -0.226 0.000 0.912 137 R CB 0.627 30.438 30.300 -0.815 0.000 1.030 137 R HN 0.396 nan 8.270 nan 0.000 0.455 138 V N 1.160 121.132 119.914 0.097 0.000 2.994 138 V HA 0.525 4.646 4.120 0.002 0.000 0.318 138 V C -0.066 176.076 176.094 0.081 0.000 1.085 138 V CA -0.977 61.338 62.300 0.025 0.000 0.998 138 V CB 1.750 33.539 31.823 -0.057 0.000 1.063 138 V HN 0.775 nan 8.190 nan 0.000 0.447 139 S N 2.374 118.068 115.700 -0.011 0.000 2.548 139 S HA 0.420 4.891 4.470 0.002 0.000 0.277 139 S C -1.335 173.185 174.600 -0.134 0.000 1.315 139 S CA -0.860 57.343 58.200 0.005 0.000 1.050 139 S CB 1.038 64.229 63.200 -0.016 0.000 0.918 139 S HN 0.811 nan 8.310 nan 0.000 0.497 140 P HA -0.025 nan 4.420 nan 0.000 0.226 140 P C 0.809 178.116 177.300 0.012 0.000 1.153 140 P CA 0.797 63.887 63.100 -0.016 0.000 0.777 140 P CB 0.019 31.772 31.700 0.088 0.000 0.794 141 E N 0.199 120.394 120.200 -0.009 0.000 2.219 141 E HA -0.185 4.166 4.350 0.002 0.000 0.198 141 E C 1.923 178.454 176.600 -0.115 0.000 0.998 141 E CA 1.036 57.444 56.400 0.013 0.000 0.818 141 E CB -0.697 29.001 29.700 -0.002 0.000 0.741 141 E HN 0.424 nan 8.360 nan 0.000 0.477 142 I N -2.063 118.306 120.570 -0.336 0.000 2.700 142 I HA -0.190 3.981 4.170 0.002 0.000 0.261 142 I C 1.555 177.415 176.117 -0.429 0.000 1.219 142 I CA 1.228 62.288 61.300 -0.401 0.000 1.463 142 I CB -0.364 37.332 38.000 -0.505 0.000 1.092 142 I HN -0.072 nan 8.210 nan 0.000 0.452 143 F N 1.229 121.055 119.950 -0.206 0.000 2.710 143 F HA 0.194 4.722 4.527 0.002 0.000 0.298 143 F C 1.498 177.048 175.800 -0.416 0.000 1.137 143 F CA -0.311 57.447 58.000 -0.404 0.000 1.444 143 F CB -0.235 38.305 39.000 -0.767 0.000 1.111 143 F HN -0.080 nan 8.300 nan 0.000 0.580 144 S N 0.757 116.432 115.700 -0.042 0.000 2.531 144 S HA 0.289 4.760 4.470 0.002 0.000 0.279 144 S C 0.388 175.092 174.600 0.172 0.000 1.305 144 S CA -0.374 57.935 58.200 0.182 0.000 1.058 144 S CB 0.529 63.974 63.200 0.408 0.000 0.899 144 S HN 0.296 nan 8.310 nan 0.000 0.493 145 T N -0.162 114.547 114.554 0.258 0.000 2.893 145 T HA 0.406 4.757 4.350 0.002 0.000 0.291 145 T C 1.057 175.932 174.700 0.291 0.000 1.028 145 T CA -0.902 61.321 62.100 0.206 0.000 0.995 145 T CB 1.543 70.490 68.868 0.130 0.000 1.051 145 T HN 0.246 nan 8.240 nan 0.000 0.470 146 S N 0.936 116.749 115.700 0.188 0.000 2.370 146 S HA -0.125 4.346 4.470 0.002 0.000 0.226 146 S C 1.875 176.601 174.600 0.210 0.000 1.033 146 S CA 1.300 59.615 58.200 0.191 0.000 1.011 146 S CB -0.644 62.623 63.200 0.112 0.000 0.852 146 S HN 0.682 nan 8.310 nan 0.000 0.457 147 L N 1.952 123.273 121.223 0.164 0.000 2.012 147 L HA -0.101 4.240 4.340 0.002 0.000 0.210 147 L C 2.257 179.239 176.870 0.188 0.000 1.073 147 L CA 1.761 56.685 54.840 0.139 0.000 0.748 147 L CB -0.329 41.790 42.059 0.100 0.000 0.891 147 L HN 0.039 nan 8.230 nan 0.000 0.431 148 R N -1.455 119.210 120.500 0.275 0.000 2.115 148 R HA -0.138 4.203 4.340 0.002 0.000 0.226 148 R C 2.147 178.719 176.300 0.453 0.000 1.100 148 R CA 1.341 57.656 56.100 0.358 0.000 0.980 148 R CB -1.291 29.243 30.300 0.389 0.000 0.875 148 R HN 0.500 nan 8.270 nan 0.000 0.445 149 Y N 2.424 122.906 120.300 0.303 0.000 2.181 149 Y HA -0.164 4.387 4.550 0.002 0.000 0.288 149 Y C 1.995 177.850 175.900 -0.075 0.000 1.146 149 Y CA 1.524 59.536 58.100 -0.147 0.000 1.164 149 Y CB 0.102 38.409 38.460 -0.254 0.000 0.982 149 Y HN -0.043 nan 8.280 nan 0.000 0.515 150 E N 0.263 120.478 120.200 0.025 0.000 2.153 150 E HA -0.225 4.126 4.350 0.002 0.000 0.194 150 E C 2.072 178.621 176.600 -0.086 0.000 0.988 150 E CA 1.350 57.712 56.400 -0.063 0.000 0.811 150 E CB -0.330 29.388 29.700 0.030 0.000 0.746 150 E HN 0.685 nan 8.360 nan 0.000 0.466 151 Q N 0.050 119.843 119.800 -0.012 0.000 2.124 151 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 151 Q C 2.262 178.234 176.000 -0.047 0.000 0.977 151 Q CA 0.831 56.634 55.803 0.000 0.000 0.850 151 Q CB -0.145 28.631 28.738 0.064 0.000 0.901 151 Q HN 0.139 nan 8.270 nan 0.000 0.429 152 L N 0.531 121.696 121.223 -0.098 0.000 2.027 152 L HA -0.154 4.187 4.340 0.002 0.000 0.206 152 L C 1.894 178.627 176.870 -0.229 0.000 1.074 152 L CA 1.599 56.348 54.840 -0.151 0.000 0.745 152 L CB -0.329 41.586 42.059 -0.239 0.000 0.898 152 L HN 0.181 nan 8.230 nan 0.000 0.433 153 L N -0.609 120.394 121.223 -0.367 0.000 2.093 153 L HA -0.142 4.199 4.340 0.002 0.000 0.208 153 L C 2.668 179.444 176.870 -0.156 0.000 1.085 153 L CA 1.053 55.716 54.840 -0.294 0.000 0.755 153 L CB -1.054 40.797 42.059 -0.346 0.000 0.904 153 L HN 0.369 nan 8.230 nan 0.000 0.435 154 A N 0.195 122.942 122.820 -0.121 0.000 1.972 154 A HA -0.109 4.212 4.320 0.002 0.000 0.219 154 A C 2.526 180.077 177.584 -0.054 0.000 1.169 154 A CA 1.600 53.596 52.037 -0.068 0.000 0.635 154 A CB -0.525 18.449 19.000 -0.043 0.000 0.810 154 A HN 0.396 nan 8.150 nan 0.000 0.446 155 A N -0.369 122.416 122.820 -0.057 0.000 1.968 155 A HA 0.025 4.346 4.320 0.002 0.000 0.217 155 A C 1.681 179.240 177.584 -0.042 0.000 1.169 155 A CA 0.412 52.427 52.037 -0.037 0.000 0.638 155 A CB -0.237 18.747 19.000 -0.026 0.000 0.812 155 A HN 0.541 nan 8.150 nan 0.000 0.446 156 R N 0.000 120.463 120.500 -0.062 0.000 2.786 156 R HA 0.000 4.341 4.340 0.002 0.000 0.208 156 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 156 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535