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 1ut0_1_B DATA FIRST_RESID 18 DATA SEQUENCE ELSEAERKAV QAMWARLYAN SEDVGVAILV RFFVNFPSAK QYFSQFKHME DATA SEQUENCE DPLEMERSPQ LRKHASRVMG ALNTVVENLH DPDKVSSVLA LVGKAHALKH DATA SEQUENCE KVEPVYFKIL SGVILEVVAE EFASDFPPET QRAWAKLRGL IYSHVTAAYK DATA SEQUENCE EVGW 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 18 E HA 0.000 nan 4.350 nan 0.000 0.291 18 E C 0.000 176.584 176.600 -0.026 0.000 1.382 18 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 18 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 19 L N 1.594 122.796 121.223 -0.035 0.000 1.299 19 L HA -0.178 4.169 4.340 0.012 0.000 0.392 19 L C 0.254 177.117 176.870 -0.013 0.000 1.003 19 L CA 0.699 55.521 54.840 -0.030 0.000 1.227 19 L CB -0.729 41.305 42.059 -0.042 0.000 0.619 19 L HN 0.211 nan 8.230 nan 0.000 0.333 20 S N 1.395 117.091 115.700 -0.008 0.000 2.553 20 S HA -0.039 4.438 4.470 0.012 0.000 0.271 20 S C 1.257 175.861 174.600 0.006 0.000 1.362 20 S CA 0.596 58.796 58.200 -0.000 0.000 1.010 20 S CB 0.841 64.042 63.200 0.002 0.000 0.865 20 S HN 0.779 nan 8.310 nan 0.000 0.543 21 E N 1.578 121.785 120.200 0.011 0.000 2.072 21 E HA -0.108 4.249 4.350 0.012 0.000 0.191 21 E C 2.100 178.711 176.600 0.019 0.000 0.985 21 E CA 1.061 57.472 56.400 0.018 0.000 0.801 21 E CB -0.360 29.350 29.700 0.018 0.000 0.750 21 E HN 0.742 nan 8.360 nan 0.000 0.452 22 A N 1.077 123.906 122.820 0.016 0.000 1.930 22 A HA -0.196 4.131 4.320 0.012 0.000 0.217 22 A C 1.852 179.450 177.584 0.023 0.000 1.175 22 A CA 1.503 53.551 52.037 0.018 0.000 0.627 22 A CB -0.393 18.615 19.000 0.013 0.000 0.815 22 A HN 0.286 nan 8.150 nan 0.000 0.443 23 E N -0.835 119.377 120.200 0.020 0.000 2.152 23 E HA -0.111 4.246 4.350 0.012 0.000 0.192 23 E C 2.307 178.927 176.600 0.032 0.000 0.983 23 E CA 0.451 56.867 56.400 0.026 0.000 0.818 23 E CB -0.118 29.589 29.700 0.013 0.000 0.758 23 E HN 0.448 nan 8.360 nan 0.000 0.467 24 R N 1.251 121.763 120.500 0.020 0.000 2.070 24 R HA -0.109 4.238 4.340 0.012 0.000 0.233 24 R C 2.140 178.458 176.300 0.030 0.000 1.137 24 R CA 1.316 57.424 56.100 0.014 0.000 0.945 24 R CB -0.029 30.278 30.300 0.012 0.000 0.845 24 R HN 0.028 nan 8.270 nan 0.000 0.430 25 K N -0.227 120.193 120.400 0.033 0.000 2.103 25 K HA -0.124 4.203 4.320 0.012 0.000 0.207 25 K C 2.062 178.698 176.600 0.060 0.000 1.048 25 K CA 1.381 57.691 56.287 0.039 0.000 0.930 25 K CB -0.135 32.385 32.500 0.032 0.000 0.716 25 K HN 0.172 nan 8.250 nan 0.000 0.444 26 A N 0.839 123.699 122.820 0.066 0.000 1.883 26 A HA -0.140 4.187 4.320 0.012 0.000 0.217 26 A C 2.335 180.006 177.584 0.144 0.000 1.186 26 A CA 1.557 53.647 52.037 0.088 0.000 0.624 26 A CB -0.623 18.424 19.000 0.078 0.000 0.822 26 A HN 0.090 nan 8.150 nan 0.000 0.444 27 V N -0.213 119.803 119.914 0.170 0.000 2.379 27 V HA -0.263 3.864 4.120 0.012 0.000 0.245 27 V C 2.592 178.848 176.094 0.269 0.000 1.044 27 V CA 2.119 64.589 62.300 0.284 0.000 1.036 27 V CB -0.816 31.130 31.823 0.206 0.000 0.664 27 V HN 0.637 nan 8.190 nan 0.000 0.453 28 Q N -0.257 119.638 119.800 0.159 0.000 2.167 28 Q HA -0.101 4.246 4.340 0.012 0.000 0.202 28 Q C 2.333 178.431 176.000 0.162 0.000 0.970 28 Q CA 1.573 57.468 55.803 0.155 0.000 0.855 28 Q CB -0.305 28.472 28.738 0.065 0.000 0.911 28 Q HN 0.675 nan 8.270 nan 0.000 0.438 29 A N 0.410 123.300 122.820 0.117 0.000 1.970 29 A HA -0.135 4.192 4.320 0.012 0.000 0.216 29 A C 1.970 179.586 177.584 0.052 0.000 1.170 29 A CA 1.004 53.087 52.037 0.076 0.000 0.645 29 A CB -0.296 18.739 19.000 0.059 0.000 0.816 29 A HN 0.322 nan 8.150 nan 0.000 0.447 30 M N -1.026 118.621 119.600 0.079 0.000 2.099 30 M HA -0.082 4.405 4.480 0.012 0.000 0.262 30 M C 1.966 178.208 176.300 -0.096 0.000 1.067 30 M CA 1.580 56.860 55.300 -0.034 0.000 1.124 30 M CB -0.511 32.080 32.600 -0.015 0.000 1.353 30 M HN 0.671 nan 8.290 nan 0.000 0.410 31 W N 0.675 121.926 121.300 -0.081 0.000 2.363 31 W HA -0.178 4.488 4.660 0.009 0.000 0.296 31 W C 1.829 178.315 176.519 -0.055 0.000 1.212 31 W CA 1.695 59.009 57.345 -0.051 0.000 1.260 31 W CB -0.343 29.155 29.460 0.063 0.000 1.131 31 W HN 0.394 nan 8.180 nan 0.000 0.530 32 A N 0.918 123.722 122.820 -0.026 0.000 1.978 32 A HA -0.245 4.082 4.320 0.012 0.000 0.220 32 A C 1.879 179.361 177.584 -0.171 0.000 1.170 32 A CA 2.023 54.017 52.037 -0.072 0.000 0.636 32 A CB -0.790 18.222 19.000 0.020 0.000 0.810 32 A HN 0.331 nan 8.150 nan 0.000 0.448 33 R N -0.942 119.409 120.500 -0.249 0.000 2.073 33 R HA 0.030 4.377 4.340 0.012 0.000 0.229 33 R C 1.739 177.758 176.300 -0.468 0.000 1.120 33 R CA 1.075 56.999 56.100 -0.293 0.000 0.967 33 R CB -0.515 29.595 30.300 -0.315 0.000 0.862 33 R HN 0.373 nan 8.270 nan 0.000 0.436 34 L N -0.625 120.124 121.223 -0.791 0.000 2.046 34 L HA -0.135 4.212 4.340 0.012 0.000 0.208 34 L C 2.011 178.563 176.870 -0.530 0.000 1.077 34 L CA 1.643 56.033 54.840 -0.750 0.000 0.747 34 L CB -0.933 40.603 42.059 -0.871 0.000 0.896 34 L HN 0.227 nan 8.230 nan 0.000 0.432 35 Y N -0.106 119.709 120.300 -0.807 0.000 2.395 35 Y HA -0.042 4.511 4.550 0.006 0.000 0.293 35 Y C 2.338 178.056 175.900 -0.304 0.000 1.123 35 Y CA 0.522 58.233 58.100 -0.649 0.000 1.227 35 Y CB -0.294 37.727 38.460 -0.732 0.000 1.012 35 Y HN 0.125 nan 8.280 nan 0.000 0.552 36 A N 0.393 123.077 122.820 -0.227 0.000 1.917 36 A HA -0.254 4.073 4.320 0.012 0.000 0.219 36 A C 1.185 178.650 177.584 -0.199 0.000 1.182 36 A CA 2.024 53.958 52.037 -0.173 0.000 0.633 36 A CB -0.799 18.149 19.000 -0.088 0.000 0.819 36 A HN 0.598 nan 8.150 nan 0.000 0.448 37 N N -0.926 117.670 118.700 -0.173 0.000 2.806 37 N HA 0.278 5.025 4.740 0.012 0.000 0.315 37 N C 0.641 176.045 175.510 -0.177 0.000 1.738 37 N CA 0.308 53.272 53.050 -0.143 0.000 0.993 37 N CB 0.994 39.442 38.487 -0.064 0.000 1.324 37 N HN 0.257 nan 8.380 nan 0.000 0.493 38 S N 1.029 116.544 115.700 -0.308 0.000 2.374 38 S HA -0.228 4.249 4.470 0.012 0.000 0.227 38 S C 1.541 176.054 174.600 -0.145 0.000 1.037 38 S CA 1.741 59.756 58.200 -0.309 0.000 1.024 38 S CB 0.110 62.987 63.200 -0.538 0.000 0.861 38 S HN 0.434 nan 8.310 nan 0.000 0.456 39 E N 0.808 120.931 120.200 -0.127 0.000 2.046 39 E HA -0.052 4.305 4.350 0.012 0.000 0.190 39 E C 1.852 178.425 176.600 -0.044 0.000 0.982 39 E CA 1.355 57.716 56.400 -0.065 0.000 0.800 39 E CB -0.242 29.422 29.700 -0.060 0.000 0.756 39 E HN 0.449 nan 8.360 nan 0.000 0.449 40 D N -0.064 120.304 120.400 -0.053 0.000 2.144 40 D HA -0.099 4.548 4.640 0.012 0.000 0.200 40 D C 1.938 178.221 176.300 -0.028 0.000 0.978 40 D CA 0.646 54.622 54.000 -0.041 0.000 0.833 40 D CB -0.172 40.599 40.800 -0.049 0.000 0.961 40 D HN 0.001 nan 8.370 nan 0.000 0.470 41 V N 0.770 120.671 119.914 -0.023 0.000 2.307 41 V HA -0.140 3.987 4.120 0.012 0.000 0.245 41 V C 2.524 178.624 176.094 0.010 0.000 1.045 41 V CA 2.031 64.335 62.300 0.007 0.000 1.024 41 V CB -1.000 30.831 31.823 0.014 0.000 0.651 41 V HN 0.255 nan 8.190 nan 0.000 0.449 42 G N -0.258 108.547 108.800 0.009 0.000 2.440 42 G HA2 -0.218 3.749 3.960 0.012 0.000 0.218 42 G HA3 -0.218 3.749 3.960 0.012 0.000 0.218 42 G C 1.669 176.580 174.900 0.017 0.000 1.154 42 G CA 1.321 46.441 45.100 0.032 0.000 0.767 42 G HN 0.386 nan 8.290 nan 0.000 0.552 43 V N 1.398 121.315 119.914 0.005 0.000 2.358 43 V HA -0.075 4.052 4.120 0.012 0.000 0.246 43 V C 3.302 179.386 176.094 -0.016 0.000 1.047 43 V CA 1.904 64.201 62.300 -0.005 0.000 1.035 43 V CB -0.741 31.074 31.823 -0.014 0.000 0.658 43 V HN 0.480 nan 8.190 nan 0.000 0.452 44 A N -0.026 122.785 122.820 -0.015 0.000 1.902 44 A HA -0.177 4.150 4.320 0.012 0.000 0.217 44 A C 2.180 179.759 177.584 -0.008 0.000 1.181 44 A CA 1.868 53.895 52.037 -0.017 0.000 0.623 44 A CB -0.541 18.445 19.000 -0.023 0.000 0.818 44 A HN 0.497 nan 8.150 nan 0.000 0.443 45 I N -0.926 119.642 120.570 -0.004 0.000 2.163 45 I HA -0.247 3.930 4.170 0.012 0.000 0.243 45 I C 2.257 178.351 176.117 -0.040 0.000 1.085 45 I CA 0.975 62.271 61.300 -0.007 0.000 1.347 45 I CB -0.232 37.767 38.000 -0.002 0.000 1.044 45 I HN 0.229 nan 8.210 nan 0.000 0.408 46 L N -0.231 120.945 121.223 -0.079 0.000 2.109 46 L HA -0.105 4.242 4.340 0.012 0.000 0.207 46 L C 2.384 179.125 176.870 -0.215 0.000 1.086 46 L CA 1.428 56.134 54.840 -0.223 0.000 0.760 46 L CB -0.733 41.241 42.059 -0.142 0.000 0.910 46 L HN 0.025 nan 8.230 nan 0.000 0.437 47 V N -0.647 119.241 119.914 -0.045 0.000 2.295 47 V HA -0.278 3.849 4.120 0.012 0.000 0.246 47 V C 2.747 178.868 176.094 0.044 0.000 1.049 47 V CA 1.627 63.944 62.300 0.029 0.000 1.024 47 V CB -0.552 31.274 31.823 0.006 0.000 0.648 47 V HN 0.379 nan 8.190 nan 0.000 0.447 48 R N 0.123 120.644 120.500 0.035 0.000 2.083 48 R HA -0.195 4.152 4.340 0.012 0.000 0.237 48 R C 2.058 178.440 176.300 0.137 0.000 1.137 48 R CA 1.935 58.075 56.100 0.067 0.000 0.951 48 R CB -1.037 29.304 30.300 0.067 0.000 0.851 48 R HN 0.445 nan 8.270 nan 0.000 0.434 49 F N -0.006 119.908 119.950 -0.060 0.000 2.095 49 F HA -0.160 4.374 4.527 0.013 0.000 0.298 49 F C 1.588 177.443 175.800 0.092 0.000 1.104 49 F CA 1.505 59.497 58.000 -0.014 0.000 1.232 49 F CB -0.520 38.312 39.000 -0.279 0.000 0.987 49 F HN 0.008 nan 8.300 nan 0.000 0.475 50 F N -0.259 119.708 119.950 0.029 0.000 2.259 50 F HA -0.085 4.449 4.527 0.012 0.000 0.298 50 F C 2.435 178.201 175.800 -0.055 0.000 1.088 50 F CA 0.970 58.920 58.000 -0.082 0.000 1.358 50 F CB -1.492 37.498 39.000 -0.017 0.000 1.040 50 F HN -0.172 nan 8.300 nan 0.000 0.505 51 V N 0.183 120.176 119.914 0.133 0.000 2.323 51 V HA -0.227 3.900 4.120 0.012 0.000 0.244 51 V C 2.049 178.107 176.094 -0.060 0.000 1.041 51 V CA 1.774 64.096 62.300 0.037 0.000 1.025 51 V CB -0.554 31.281 31.823 0.021 0.000 0.656 51 V HN 0.269 nan 8.190 nan 0.000 0.451 52 N N -0.631 117.995 118.700 -0.124 0.000 2.409 52 N HA 0.016 4.763 4.740 0.012 0.000 0.179 52 N C 0.160 175.149 175.510 -0.868 0.000 1.032 52 N CA 0.792 53.582 53.050 -0.433 0.000 0.898 52 N CB 0.038 38.273 38.487 -0.422 0.000 0.971 52 N HN 0.462 nan 8.380 nan 0.000 0.441 53 F N -0.034 119.905 119.950 -0.018 0.000 2.531 53 F HA 0.384 4.918 4.527 0.011 0.000 0.333 53 F C -1.708 174.077 175.800 -0.025 0.000 1.292 53 F CA -2.152 55.831 58.000 -0.028 0.000 1.184 53 F CB 1.812 40.772 39.000 -0.066 0.000 1.426 53 F HN -0.175 nan 8.300 nan 0.000 0.559 54 P HA -0.222 nan 4.420 nan 0.000 0.217 54 P C 1.750 179.090 177.300 0.066 0.000 1.148 54 P CA 1.806 64.946 63.100 0.067 0.000 0.828 54 P CB 0.066 31.785 31.700 0.031 0.000 0.783 55 S N -0.359 115.420 115.700 0.132 0.000 2.400 55 S HA -0.159 4.318 4.470 0.012 0.000 0.232 55 S C 2.098 176.704 174.600 0.010 0.000 1.025 55 S CA 1.206 59.477 58.200 0.118 0.000 0.993 55 S CB -1.423 61.948 63.200 0.285 0.000 0.808 55 S HN 0.168 nan 8.310 nan 0.000 0.478 56 A N 2.144 124.999 122.820 0.058 0.000 1.972 56 A HA -0.028 4.299 4.320 0.012 0.000 0.219 56 A C 2.227 179.942 177.584 0.219 0.000 1.169 56 A CA 1.435 53.469 52.037 -0.005 0.000 0.635 56 A CB -0.589 18.219 19.000 -0.320 0.000 0.810 56 A HN 0.540 nan 8.150 nan 0.000 0.446 57 K N -0.557 119.872 120.400 0.048 0.000 2.211 57 K HA -0.160 4.167 4.320 0.012 0.000 0.204 57 K C 1.973 178.446 176.600 -0.211 0.000 1.047 57 K CA 1.207 57.357 56.287 -0.228 0.000 0.935 57 K CB -0.069 32.284 32.500 -0.245 0.000 0.728 57 K HN 0.426 nan 8.250 nan 0.000 0.452 58 Q N -0.474 119.178 119.800 -0.247 0.000 2.226 58 Q HA -0.158 4.189 4.340 0.012 0.000 0.204 58 Q C 1.517 177.266 176.000 -0.418 0.000 0.975 58 Q CA 1.431 57.015 55.803 -0.365 0.000 0.866 58 Q CB -0.399 28.098 28.738 -0.402 0.000 0.915 58 Q HN 0.492 nan 8.270 nan 0.000 0.440 59 Y N -1.035 119.135 120.300 -0.217 0.000 2.571 59 Y HA -0.010 4.547 4.550 0.012 0.000 0.294 59 Y C 0.292 175.753 175.900 -0.733 0.000 1.141 59 Y CA 0.040 57.880 58.100 -0.433 0.000 1.308 59 Y CB -0.088 38.057 38.460 -0.525 0.000 1.002 59 Y HN -0.060 nan 8.280 nan 0.000 0.551 60 F N -0.495 119.202 119.950 -0.422 0.000 2.293 60 F HA 0.252 4.786 4.527 0.011 0.000 0.370 60 F C 1.260 176.628 175.800 -0.721 0.000 1.090 60 F CA -0.663 56.907 58.000 -0.716 0.000 1.133 60 F CB 0.888 39.027 39.000 -1.436 0.000 1.360 60 F HN -0.164 nan 8.300 nan 0.000 0.489 61 S N 0.814 116.310 115.700 -0.340 0.000 2.402 61 S HA -0.266 4.211 4.470 0.012 0.000 0.233 61 S C 2.185 176.648 174.600 -0.228 0.000 1.030 61 S CA 1.417 59.464 58.200 -0.255 0.000 1.003 61 S CB -0.286 62.826 63.200 -0.146 0.000 0.813 61 S HN 0.731 nan 8.310 nan 0.000 0.477 62 Q N 1.298 120.970 119.800 -0.214 0.000 2.135 62 Q HA -0.147 4.200 4.340 0.012 0.000 0.204 62 Q C 1.250 177.259 176.000 0.014 0.000 0.981 62 Q CA 1.410 57.182 55.803 -0.052 0.000 0.856 62 Q CB -0.621 28.173 28.738 0.093 0.000 0.902 62 Q HN 0.853 nan 8.270 nan 0.000 0.425 63 F N -0.674 119.210 119.950 -0.109 0.000 2.802 63 F HA 0.438 4.973 4.527 0.012 0.000 0.346 63 F C 1.079 176.727 175.800 -0.254 0.000 1.229 63 F CA -0.966 56.941 58.000 -0.156 0.000 1.142 63 F CB 0.129 39.022 39.000 -0.178 0.000 1.146 63 F HN -0.134 nan 8.300 nan 0.000 0.510 64 K N 0.192 120.301 120.400 -0.484 0.000 2.362 64 K HA -0.106 4.221 4.320 0.012 0.000 0.200 64 K C 0.276 176.649 176.600 -0.378 0.000 1.046 64 K CA 1.922 57.918 56.287 -0.485 0.000 0.952 64 K CB -0.695 31.479 32.500 -0.543 0.000 0.753 64 K HN 0.559 nan 8.250 nan 0.000 0.466 65 H N -0.282 118.761 119.070 -0.045 0.000 2.575 65 H HA 0.236 4.799 4.556 0.012 0.000 0.267 65 H C 0.232 175.564 175.328 0.007 0.000 0.966 65 H CA -0.386 55.651 56.048 -0.019 0.000 1.165 65 H CB 0.142 29.893 29.762 -0.017 0.000 1.433 65 H HN 0.073 nan 8.280 nan 0.000 0.544 66 M N 1.778 121.446 119.600 0.113 0.000 2.217 66 M HA -0.013 4.474 4.480 0.012 0.000 0.352 66 M C 0.141 176.477 176.300 0.061 0.000 1.376 66 M CA 0.638 55.996 55.300 0.097 0.000 1.107 66 M CB 0.719 33.387 32.600 0.113 0.000 1.723 66 M HN 0.274 nan 8.290 nan 0.000 0.461 67 E N 1.231 121.458 120.200 0.045 0.000 2.421 67 E HA 0.045 4.402 4.350 0.012 0.000 0.209 67 E C -0.523 176.089 176.600 0.019 0.000 0.871 67 E CA -0.063 56.356 56.400 0.031 0.000 1.064 67 E CB 0.490 30.206 29.700 0.027 0.000 1.075 67 E HN 0.616 nan 8.360 nan 0.000 0.513 68 D N 1.866 122.275 120.400 0.014 0.000 2.325 68 D HA 0.025 4.672 4.640 0.012 0.000 0.251 68 D C -1.571 174.727 176.300 -0.003 0.000 1.196 68 D CA -2.235 51.767 54.000 0.004 0.000 0.866 68 D CB 1.342 42.144 40.800 0.003 0.000 1.101 68 D HN -0.108 nan 8.370 nan 0.000 0.476 69 P HA -0.134 nan 4.420 nan 0.000 0.218 69 P C 1.836 179.125 177.300 -0.018 0.000 1.148 69 P CA 0.726 63.822 63.100 -0.007 0.000 0.822 69 P CB 0.437 32.135 31.700 -0.003 0.000 0.784 70 L N -0.234 120.980 121.223 -0.016 0.000 2.093 70 L HA -0.137 4.210 4.340 0.012 0.000 0.208 70 L C 2.616 179.472 176.870 -0.022 0.000 1.085 70 L CA 1.543 56.371 54.840 -0.019 0.000 0.755 70 L CB -0.934 41.116 42.059 -0.015 0.000 0.904 70 L HN 0.021 nan 8.230 nan 0.000 0.435 71 E N -0.088 120.101 120.200 -0.019 0.000 2.077 71 E HA -0.227 4.130 4.350 0.012 0.000 0.193 71 E C 2.308 178.881 176.600 -0.045 0.000 0.989 71 E CA 1.205 57.593 56.400 -0.021 0.000 0.800 71 E CB -0.128 29.567 29.700 -0.008 0.000 0.746 71 E HN 0.474 nan 8.360 nan 0.000 0.452 72 M N 0.812 120.375 119.600 -0.062 0.000 2.080 72 M HA -0.220 4.267 4.480 0.012 0.000 0.260 72 M C 2.407 178.635 176.300 -0.120 0.000 1.068 72 M CA 1.852 57.075 55.300 -0.130 0.000 1.109 72 M CB -0.452 32.080 32.600 -0.113 0.000 1.342 72 M HN 0.120 nan 8.290 nan 0.000 0.405 73 E N -0.332 119.827 120.200 -0.070 0.000 2.268 73 E HA -0.151 4.206 4.350 0.012 0.000 0.195 73 E C 1.756 178.329 176.600 -0.045 0.000 0.995 73 E CA 0.754 57.121 56.400 -0.054 0.000 0.836 73 E CB -0.108 29.569 29.700 -0.039 0.000 0.763 73 E HN 0.309 nan 8.360 nan 0.000 0.491 74 R N 1.035 121.511 120.500 -0.040 0.000 2.300 74 R HA 0.142 4.489 4.340 0.012 0.000 0.199 74 R C 0.663 176.950 176.300 -0.022 0.000 0.920 74 R CA 0.305 56.389 56.100 -0.026 0.000 1.046 74 R CB -0.044 30.245 30.300 -0.018 0.000 0.984 74 R HN 0.116 nan 8.270 nan 0.000 0.493 75 S N 2.633 118.309 115.700 -0.040 0.000 2.571 75 S HA 0.037 4.514 4.470 0.012 0.000 0.297 75 S C -1.599 172.999 174.600 -0.002 0.000 1.234 75 S CA -1.142 57.044 58.200 -0.023 0.000 1.120 75 S CB 0.805 63.963 63.200 -0.070 0.000 0.923 75 S HN -0.015 nan 8.310 nan 0.000 0.504 76 P HA -0.163 nan 4.420 nan 0.000 0.218 76 P C 1.453 178.784 177.300 0.051 0.000 1.149 76 P CA 1.076 64.193 63.100 0.028 0.000 0.817 76 P CB -0.012 31.706 31.700 0.030 0.000 0.785 77 Q N -0.569 119.272 119.800 0.068 0.000 2.123 77 Q HA -0.111 4.236 4.340 0.012 0.000 0.199 77 Q C 2.153 178.236 176.000 0.138 0.000 0.966 77 Q CA 1.033 56.905 55.803 0.114 0.000 0.845 77 Q CB -1.284 27.535 28.738 0.136 0.000 0.907 77 Q HN 0.244 nan 8.270 nan 0.000 0.439 78 L N 0.685 121.940 121.223 0.053 0.000 2.056 78 L HA -0.092 4.255 4.340 0.012 0.000 0.207 78 L C 2.682 179.594 176.870 0.071 0.000 1.078 78 L CA 1.147 55.979 54.840 -0.013 0.000 0.749 78 L CB -0.095 41.799 42.059 -0.275 0.000 0.901 78 L HN 0.143 nan 8.230 nan 0.000 0.433 79 R N -0.313 120.210 120.500 0.039 0.000 2.120 79 R HA -0.130 4.217 4.340 0.012 0.000 0.234 79 R C 2.044 178.388 176.300 0.073 0.000 1.123 79 R CA 0.967 57.092 56.100 0.042 0.000 0.975 79 R CB -0.158 30.152 30.300 0.016 0.000 0.866 79 R HN 0.322 nan 8.270 nan 0.000 0.446 80 K N -0.431 120.030 120.400 0.102 0.000 2.243 80 K HA -0.081 4.246 4.320 0.012 0.000 0.201 80 K C 1.849 178.539 176.600 0.150 0.000 1.051 80 K CA 0.802 57.154 56.287 0.108 0.000 0.970 80 K CB -0.325 32.237 32.500 0.104 0.000 0.755 80 K HN 0.368 nan 8.250 nan 0.000 0.465 81 H N 0.679 119.822 119.070 0.122 0.000 2.462 81 H HA 0.090 4.654 4.556 0.013 0.000 0.292 81 H C 1.441 176.858 175.328 0.149 0.000 1.049 81 H CA 1.124 57.272 56.048 0.167 0.000 1.334 81 H CB 0.451 30.362 29.762 0.248 0.000 1.404 81 H HN 0.077 nan 8.280 nan 0.000 0.544 82 A N 0.106 123.015 122.820 0.148 0.000 2.015 82 A HA -0.067 4.260 4.320 0.012 0.000 0.219 82 A C 2.508 180.114 177.584 0.035 0.000 1.163 82 A CA 1.290 53.377 52.037 0.084 0.000 0.646 82 A CB -0.346 18.703 19.000 0.081 0.000 0.806 82 A HN 0.421 nan 8.150 nan 0.000 0.448 83 S N -0.757 114.966 115.700 0.038 0.000 2.527 83 S HA 0.011 4.488 4.470 0.012 0.000 0.222 83 S C 1.876 176.510 174.600 0.056 0.000 0.985 83 S CA 0.758 58.989 58.200 0.052 0.000 0.921 83 S CB -0.073 63.153 63.200 0.044 0.000 0.772 83 S HN 0.568 nan 8.310 nan 0.000 0.529 84 R N 0.875 121.366 120.500 -0.016 0.000 2.062 84 R HA 0.121 4.468 4.340 0.012 0.000 0.226 84 R C 2.159 178.457 176.300 -0.003 0.000 1.125 84 R CA 0.757 56.841 56.100 -0.027 0.000 0.966 84 R CB -0.881 29.348 30.300 -0.119 0.000 0.861 84 R HN 0.193 nan 8.270 nan 0.000 0.433 85 V N 0.673 120.553 119.914 -0.056 0.000 2.307 85 V HA -0.241 3.886 4.120 0.012 0.000 0.245 85 V C 2.130 178.301 176.094 0.130 0.000 1.045 85 V CA 1.540 63.857 62.300 0.028 0.000 1.024 85 V CB -0.335 31.500 31.823 0.019 0.000 0.651 85 V HN 0.281 nan 8.190 nan 0.000 0.449 86 M N 0.230 119.943 119.600 0.188 0.000 2.279 86 M HA -0.065 4.422 4.480 0.012 0.000 0.264 86 M C 2.227 178.781 176.300 0.424 0.000 1.062 86 M CA 1.872 57.399 55.300 0.378 0.000 1.099 86 M CB -1.733 31.059 32.600 0.320 0.000 1.394 86 M HN 0.447 nan 8.290 nan 0.000 0.426 87 G N -0.263 108.698 108.800 0.269 0.000 2.394 87 G HA2 0.026 3.994 3.960 0.012 0.000 0.215 87 G HA3 0.026 3.994 3.960 0.012 0.000 0.215 87 G C 1.675 176.645 174.900 0.118 0.000 1.165 87 G CA 0.901 46.135 45.100 0.223 0.000 0.784 87 G HN 0.522 nan 8.290 nan 0.000 0.535 88 A N 0.394 123.265 122.820 0.085 0.000 1.898 88 A HA 0.123 4.450 4.320 0.012 0.000 0.216 88 A C 2.324 179.877 177.584 -0.052 0.000 1.181 88 A CA 1.187 53.241 52.037 0.028 0.000 0.620 88 A CB -0.373 18.659 19.000 0.054 0.000 0.819 88 A HN 0.281 nan 8.150 nan 0.000 0.442 89 L N 0.408 121.598 121.223 -0.054 0.000 2.046 89 L HA -0.154 4.193 4.340 0.012 0.000 0.208 89 L C 2.172 178.729 176.870 -0.522 0.000 1.077 89 L CA 2.149 56.818 54.840 -0.284 0.000 0.747 89 L CB -1.522 40.399 42.059 -0.230 0.000 0.896 89 L HN 0.573 nan 8.230 nan 0.000 0.432 90 N N -1.092 117.474 118.700 -0.223 0.000 2.094 90 N HA -0.200 4.547 4.740 0.012 0.000 0.191 90 N C 1.644 176.986 175.510 -0.279 0.000 1.023 90 N CA 2.050 54.950 53.050 -0.250 0.000 0.857 90 N CB -0.031 38.375 38.487 -0.136 0.000 1.013 90 N HN 0.324 nan 8.380 nan 0.000 0.426 91 T N -0.598 113.855 114.554 -0.168 0.000 2.788 91 T HA -0.082 4.275 4.350 0.012 0.000 0.268 91 T C 1.946 176.540 174.700 -0.177 0.000 1.044 91 T CA 1.224 63.245 62.100 -0.131 0.000 1.139 91 T CB -0.376 68.453 68.868 -0.065 0.000 0.867 91 T HN 0.029 nan 8.240 nan 0.000 0.454 92 V N 1.174 120.946 119.914 -0.235 0.000 2.270 92 V HA -0.142 3.985 4.120 0.012 0.000 0.245 92 V C 2.692 178.606 176.094 -0.301 0.000 1.043 92 V CA 1.344 63.495 62.300 -0.247 0.000 1.014 92 V CB -0.749 30.908 31.823 -0.277 0.000 0.645 92 V HN 0.303 nan 8.190 nan 0.000 0.447 93 V N -0.215 119.424 119.914 -0.460 0.000 2.343 93 V HA -0.280 3.847 4.120 0.012 0.000 0.247 93 V C 2.465 178.393 176.094 -0.276 0.000 1.051 93 V CA 2.281 64.319 62.300 -0.437 0.000 1.036 93 V CB -0.619 30.751 31.823 -0.755 0.000 0.654 93 V HN 0.556 nan 8.190 nan 0.000 0.451 94 E N 0.457 120.502 120.200 -0.257 0.000 2.268 94 E HA -0.125 4.232 4.350 0.012 0.000 0.195 94 E C 1.206 177.662 176.600 -0.240 0.000 0.995 94 E CA 0.926 57.209 56.400 -0.195 0.000 0.836 94 E CB -0.128 29.484 29.700 -0.146 0.000 0.763 94 E HN 0.711 nan 8.360 nan 0.000 0.491 95 N N -0.738 117.848 118.700 -0.190 0.000 2.321 95 N HA 0.167 4.914 4.740 0.012 0.000 0.242 95 N C 0.395 175.884 175.510 -0.035 0.000 1.141 95 N CA -0.089 52.890 53.050 -0.118 0.000 0.864 95 N CB 0.440 38.908 38.487 -0.032 0.000 1.100 95 N HN 0.083 nan 8.380 nan 0.000 0.510 96 L N 0.534 121.696 121.223 -0.101 0.000 2.275 96 L HA -0.146 4.202 4.340 0.012 0.000 0.215 96 L C 2.027 178.940 176.870 0.071 0.000 1.119 96 L CA 0.928 55.741 54.840 -0.045 0.000 0.790 96 L CB -0.371 41.636 42.059 -0.086 0.000 0.919 96 L HN 0.503 nan 8.230 nan 0.000 0.443 97 H N -2.337 116.707 119.070 -0.044 0.000 2.556 97 H HA 0.022 4.586 4.556 0.012 0.000 0.268 97 H C 0.049 175.361 175.328 -0.027 0.000 0.996 97 H CA 0.074 56.104 56.048 -0.030 0.000 1.157 97 H CB -0.574 29.175 29.762 -0.022 0.000 1.355 97 H HN 0.106 nan 8.280 nan 0.000 0.597 98 D N 1.176 121.748 120.400 0.286 0.000 2.434 98 D HA 0.208 4.855 4.640 0.012 0.000 0.275 98 D C -1.890 174.435 176.300 0.042 0.000 1.172 98 D CA -2.387 51.653 54.000 0.066 0.000 0.916 98 D CB 1.368 42.245 40.800 0.128 0.000 1.041 98 D HN 0.010 nan 8.370 nan 0.000 0.501 99 P HA -0.154 nan 4.420 nan 0.000 0.217 99 P C 0.994 178.308 177.300 0.024 0.000 1.151 99 P CA 1.160 64.273 63.100 0.021 0.000 0.849 99 P CB 0.250 31.955 31.700 0.008 0.000 0.787 100 D N -0.979 119.422 120.400 0.002 0.000 2.234 100 D HA -0.126 4.521 4.640 0.012 0.000 0.205 100 D C 1.779 178.077 176.300 -0.003 0.000 0.962 100 D CA 0.834 54.828 54.000 -0.009 0.000 0.855 100 D CB -0.260 40.527 40.800 -0.021 0.000 0.951 100 D HN 0.088 nan 8.370 nan 0.000 0.500 101 K N 1.784 122.189 120.400 0.008 0.000 2.167 101 K HA -0.077 4.250 4.320 0.012 0.000 0.203 101 K C 2.290 178.893 176.600 0.006 0.000 1.052 101 K CA 1.142 57.434 56.287 0.009 0.000 0.956 101 K CB -0.547 31.968 32.500 0.025 0.000 0.735 101 K HN 0.181 nan 8.250 nan 0.000 0.451 102 V N -1.786 118.136 119.914 0.014 0.000 2.358 102 V HA -0.114 4.013 4.120 0.012 0.000 0.246 102 V C 1.856 178.000 176.094 0.083 0.000 1.047 102 V CA 2.100 64.406 62.300 0.011 0.000 1.035 102 V CB -0.841 30.968 31.823 -0.025 0.000 0.658 102 V HN 0.180 nan 8.190 nan 0.000 0.452 103 S N 0.818 116.579 115.700 0.102 0.000 2.399 103 S HA -0.168 4.309 4.470 0.012 0.000 0.231 103 S C 2.167 176.751 174.600 -0.027 0.000 1.022 103 S CA 1.869 60.095 58.200 0.044 0.000 0.983 103 S CB -0.405 62.744 63.200 -0.086 0.000 0.803 103 S HN 0.905 nan 8.310 nan 0.000 0.480 104 S N 0.813 116.503 115.700 -0.018 0.000 2.371 104 S HA 0.007 4.484 4.470 0.012 0.000 0.221 104 S C 1.918 176.506 174.600 -0.019 0.000 1.036 104 S CA 0.820 59.002 58.200 -0.030 0.000 0.965 104 S CB -0.448 62.738 63.200 -0.024 0.000 0.845 104 S HN 0.242 nan 8.310 nan 0.000 0.475 105 V N 2.322 122.231 119.914 -0.009 0.000 2.287 105 V HA -0.146 3.981 4.120 0.012 0.000 0.248 105 V C 2.548 178.638 176.094 -0.006 0.000 1.053 105 V CA 2.094 64.388 62.300 -0.009 0.000 1.027 105 V CB -0.727 31.083 31.823 -0.021 0.000 0.646 105 V HN 0.498 nan 8.190 nan 0.000 0.447 106 L N -0.250 120.975 121.223 0.003 0.000 2.109 106 L HA -0.074 4.273 4.340 0.012 0.000 0.207 106 L C 2.720 179.572 176.870 -0.030 0.000 1.086 106 L CA 1.308 56.147 54.840 -0.002 0.000 0.760 106 L CB -0.825 41.265 42.059 0.052 0.000 0.910 106 L HN 0.344 nan 8.230 nan 0.000 0.437 107 A N 0.074 122.868 122.820 -0.043 0.000 1.940 107 A HA -0.210 4.117 4.320 0.012 0.000 0.219 107 A C 2.305 179.848 177.584 -0.068 0.000 1.176 107 A CA 1.591 53.581 52.037 -0.078 0.000 0.631 107 A CB -0.646 18.297 19.000 -0.095 0.000 0.814 107 A HN 0.373 nan 8.150 nan 0.000 0.446 108 L N -0.651 120.548 121.223 -0.040 0.000 2.072 108 L HA -0.109 4.238 4.340 0.012 0.000 0.205 108 L C 2.512 179.388 176.870 0.009 0.000 1.079 108 L CA 0.889 55.713 54.840 -0.027 0.000 0.752 108 L CB -0.214 41.837 42.059 -0.013 0.000 0.906 108 L HN 0.252 nan 8.230 nan 0.000 0.436 109 V N 0.040 119.981 119.914 0.046 0.000 2.282 109 V HA -0.306 3.821 4.120 0.012 0.000 0.249 109 V C 2.538 178.736 176.094 0.173 0.000 1.057 109 V CA 2.151 64.543 62.300 0.152 0.000 1.032 109 V CB -1.329 30.556 31.823 0.103 0.000 0.645 109 V HN 0.640 nan 8.190 nan 0.000 0.447 110 G N -0.770 108.012 108.800 -0.030 0.000 2.402 110 G HA2 -0.216 3.751 3.960 0.012 0.000 0.216 110 G HA3 -0.216 3.751 3.960 0.012 0.000 0.216 110 G C 1.676 176.415 174.900 -0.267 0.000 1.162 110 G CA 0.820 45.846 45.100 -0.124 0.000 0.777 110 G HN 0.471 nan 8.290 nan 0.000 0.539 111 K N 0.598 120.873 120.400 -0.209 0.000 2.057 111 K HA 0.190 4.517 4.320 0.012 0.000 0.206 111 K C 2.890 179.346 176.600 -0.240 0.000 1.050 111 K CA 0.936 57.063 56.287 -0.266 0.000 0.935 111 K CB -0.258 32.145 32.500 -0.162 0.000 0.715 111 K HN 0.219 nan 8.250 nan 0.000 0.439 112 A N 0.794 123.521 122.820 -0.155 0.000 1.948 112 A HA -0.242 4.085 4.320 0.012 0.000 0.220 112 A C 1.672 178.996 177.584 -0.434 0.000 1.177 112 A CA 1.888 53.765 52.037 -0.266 0.000 0.636 112 A CB -0.749 18.114 19.000 -0.229 0.000 0.815 112 A HN 0.341 nan 8.150 nan 0.000 0.449 113 H N -1.075 117.836 119.070 -0.265 0.000 2.448 113 H HA 0.285 4.848 4.556 0.011 0.000 0.292 113 H C 2.418 177.643 175.328 -0.171 0.000 1.035 113 H CA 1.115 57.096 56.048 -0.112 0.000 1.349 113 H CB -0.112 29.820 29.762 0.283 0.000 1.425 113 H HN 0.510 nan 8.280 nan 0.000 0.539 114 A N 0.395 122.955 122.820 -0.434 0.000 1.873 114 A HA -0.083 4.244 4.320 0.012 0.000 0.215 114 A C 2.112 179.671 177.584 -0.041 0.000 1.186 114 A CA 1.386 53.046 52.037 -0.629 0.000 0.616 114 A CB -0.514 17.772 19.000 -1.191 0.000 0.823 114 A HN 0.332 nan 8.150 nan 0.000 0.442 115 L N -1.991 119.170 121.223 -0.103 0.000 2.316 115 L HA 0.067 4.414 4.340 0.012 0.000 0.207 115 L C 2.504 179.365 176.870 -0.014 0.000 1.070 115 L CA 0.662 55.495 54.840 -0.011 0.000 0.820 115 L CB -0.198 41.826 42.059 -0.059 0.000 0.992 115 L HN 0.173 nan 8.230 nan 0.000 0.466 116 K N -0.699 119.630 120.400 -0.119 0.000 2.141 116 K HA 0.026 4.353 4.320 0.012 0.000 0.202 116 K C 1.992 178.631 176.600 0.066 0.000 1.045 116 K CA 0.914 57.146 56.287 -0.091 0.000 0.971 116 K CB 0.119 32.481 32.500 -0.231 0.000 0.795 116 K HN 0.266 nan 8.250 nan 0.000 0.459 117 H N 0.723 119.741 119.070 -0.087 0.000 2.547 117 H HA 0.177 4.740 4.556 0.011 0.000 0.272 117 H C 0.008 175.318 175.328 -0.030 0.000 0.971 117 H CA 0.188 56.165 56.048 -0.119 0.000 1.245 117 H CB 0.231 29.835 29.762 -0.262 0.000 1.440 117 H HN 0.065 nan 8.280 nan 0.000 0.540 118 K N 0.041 120.549 120.400 0.180 0.000 3.096 118 K HA -0.109 4.219 4.320 0.012 0.000 0.266 118 K C -0.765 176.042 176.600 0.345 0.000 1.043 118 K CA 0.224 56.734 56.287 0.372 0.000 0.758 118 K CB -1.896 30.836 32.500 0.387 0.000 1.260 118 K HN -0.009 nan 8.250 nan 0.000 0.481 119 V N 1.908 121.833 119.914 0.018 0.000 2.461 119 V HA 0.041 4.168 4.120 0.012 0.000 0.275 119 V C 1.035 177.162 176.094 0.054 0.000 1.047 119 V CA -0.406 61.746 62.300 -0.246 0.000 0.955 119 V CB 1.172 32.839 31.823 -0.260 0.000 0.988 119 V HN 0.182 nan 8.190 nan 0.000 0.471 120 E N 7.720 128.147 120.200 0.379 0.000 2.414 120 E HA 0.047 4.404 4.350 0.012 0.000 0.263 120 E C -1.518 175.111 176.600 0.048 0.000 1.000 120 E CA -1.309 55.275 56.400 0.307 0.000 0.914 120 E CB 0.678 30.711 29.700 0.555 0.000 0.948 120 E HN 0.462 nan 8.360 nan 0.000 0.444 121 P HA -0.123 nan 4.420 nan 0.000 0.223 121 P C 1.426 178.749 177.300 0.037 0.000 1.151 121 P CA 0.557 63.335 63.100 -0.537 0.000 0.787 121 P CB 0.188 31.140 31.700 -1.247 0.000 0.788 122 V N -0.896 119.031 119.914 0.021 0.000 2.594 122 V HA -0.236 3.891 4.120 0.012 0.000 0.253 122 V C 2.049 178.121 176.094 -0.037 0.000 1.069 122 V CA 1.601 63.913 62.300 0.020 0.000 1.082 122 V CB -1.438 30.331 31.823 -0.091 0.000 0.680 122 V HN -0.052 nan 8.190 nan 0.000 0.469 123 Y N -0.735 119.614 120.300 0.081 0.000 2.333 123 Y HA -0.143 4.414 4.550 0.012 0.000 0.290 123 Y C 2.044 177.897 175.900 -0.078 0.000 1.144 123 Y CA 1.976 60.113 58.100 0.061 0.000 1.228 123 Y CB -0.634 37.921 38.460 0.159 0.000 0.985 123 Y HN 0.332 nan 8.280 nan 0.000 0.542 124 F N 0.295 120.277 119.950 0.052 0.000 2.134 124 F HA -0.220 4.313 4.527 0.011 0.000 0.299 124 F C 2.479 178.158 175.800 -0.202 0.000 1.097 124 F CA 1.716 59.684 58.000 -0.053 0.000 1.264 124 F CB -0.400 38.619 39.000 0.032 0.000 1.001 124 F HN -0.087 nan 8.300 nan 0.000 0.479 125 K N 0.944 121.221 120.400 -0.205 0.000 2.057 125 K HA -0.186 4.141 4.320 0.012 0.000 0.207 125 K C 2.017 178.455 176.600 -0.269 0.000 1.049 125 K CA 1.650 57.632 56.287 -0.508 0.000 0.931 125 K CB -0.363 31.679 32.500 -0.763 0.000 0.714 125 K HN 0.273 nan 8.250 nan 0.000 0.440 126 I N 1.055 121.499 120.570 -0.209 0.000 2.202 126 I HA -0.269 3.908 4.170 0.012 0.000 0.242 126 I C 2.401 178.440 176.117 -0.129 0.000 1.091 126 I CA 0.535 61.699 61.300 -0.227 0.000 1.368 126 I CB -0.247 37.547 38.000 -0.344 0.000 1.058 126 I HN 0.203 nan 8.210 nan 0.000 0.410 127 L N 0.396 121.482 121.223 -0.228 0.000 2.042 127 L HA -0.199 4.149 4.340 0.012 0.000 0.210 127 L C 2.554 179.284 176.870 -0.234 0.000 1.076 127 L CA 1.884 56.406 54.840 -0.530 0.000 0.749 127 L CB -0.632 40.890 42.059 -0.895 0.000 0.893 127 L HN 0.068 nan 8.230 nan 0.000 0.432 128 S N -0.220 115.390 115.700 -0.149 0.000 2.382 128 S HA -0.118 4.359 4.470 0.012 0.000 0.228 128 S C 1.885 176.498 174.600 0.021 0.000 1.027 128 S CA 1.051 59.221 58.200 -0.049 0.000 0.991 128 S CB -0.926 62.228 63.200 -0.077 0.000 0.823 128 S HN 0.726 nan 8.310 nan 0.000 0.469 129 G N 1.042 109.839 108.800 -0.004 0.000 2.422 129 G HA2 -0.144 3.824 3.960 0.012 0.000 0.218 129 G HA3 -0.144 3.824 3.960 0.012 0.000 0.218 129 G C 1.430 176.394 174.900 0.108 0.000 1.146 129 G CA 0.916 46.052 45.100 0.060 0.000 0.769 129 G HN 0.432 nan 8.290 nan 0.000 0.547 130 V N 1.046 121.025 119.914 0.110 0.000 2.358 130 V HA -0.119 4.009 4.120 0.012 0.000 0.246 130 V C 2.775 178.922 176.094 0.088 0.000 1.047 130 V CA 1.370 63.753 62.300 0.138 0.000 1.035 130 V CB -0.356 31.581 31.823 0.191 0.000 0.658 130 V HN 0.386 nan 8.190 nan 0.000 0.452 131 I N -0.360 120.254 120.570 0.072 0.000 2.127 131 I HA -0.290 3.887 4.170 0.012 0.000 0.241 131 I C 2.453 178.643 176.117 0.122 0.000 1.075 131 I CA 1.661 63.031 61.300 0.115 0.000 1.334 131 I CB -0.467 37.655 38.000 0.204 0.000 1.040 131 I HN 0.327 nan 8.210 nan 0.000 0.405 132 L N 1.155 122.490 121.223 0.187 0.000 2.013 132 L HA -0.257 4.090 4.340 0.012 0.000 0.212 132 L C 2.397 179.310 176.870 0.071 0.000 1.073 132 L CA 2.139 57.086 54.840 0.179 0.000 0.753 132 L CB -0.796 41.418 42.059 0.258 0.000 0.890 132 L HN 0.216 nan 8.230 nan 0.000 0.432 133 E N -0.698 119.552 120.200 0.084 0.000 2.051 133 E HA -0.164 4.193 4.350 0.012 0.000 0.192 133 E C 2.017 178.624 176.600 0.011 0.000 0.991 133 E CA 1.940 58.377 56.400 0.061 0.000 0.799 133 E CB -0.428 29.320 29.700 0.080 0.000 0.748 133 E HN 0.369 nan 8.360 nan 0.000 0.449 134 V N -0.203 119.714 119.914 0.005 0.000 2.358 134 V HA -0.209 3.918 4.120 0.012 0.000 0.246 134 V C 2.433 178.495 176.094 -0.054 0.000 1.047 134 V CA 1.474 63.764 62.300 -0.017 0.000 1.035 134 V CB -0.415 31.412 31.823 0.006 0.000 0.658 134 V HN 0.180 nan 8.190 nan 0.000 0.452 135 V N 0.557 120.399 119.914 -0.121 0.000 2.332 135 V HA -0.287 3.840 4.120 0.012 0.000 0.248 135 V C 2.725 178.605 176.094 -0.357 0.000 1.055 135 V CA 2.153 64.288 62.300 -0.275 0.000 1.038 135 V CB -1.173 30.203 31.823 -0.746 0.000 0.651 135 V HN 0.565 nan 8.190 nan 0.000 0.450 136 A N -0.642 122.001 122.820 -0.296 0.000 1.972 136 A HA -0.224 4.103 4.320 0.012 0.000 0.219 136 A C 2.185 179.751 177.584 -0.031 0.000 1.169 136 A CA 1.825 53.814 52.037 -0.080 0.000 0.635 136 A CB -0.392 18.681 19.000 0.122 0.000 0.810 136 A HN 0.640 nan 8.150 nan 0.000 0.446 137 E N -0.553 119.611 120.200 -0.059 0.000 2.076 137 E HA -0.126 4.231 4.350 0.012 0.000 0.190 137 E C 1.917 178.431 176.600 -0.143 0.000 0.979 137 E CA 1.213 57.572 56.400 -0.069 0.000 0.807 137 E CB -0.060 29.604 29.700 -0.060 0.000 0.761 137 E HN 0.728 nan 8.360 nan 0.000 0.454 138 E N -0.422 119.639 120.200 -0.231 0.000 2.216 138 E HA 0.002 4.359 4.350 0.012 0.000 0.192 138 E C 0.379 176.528 176.600 -0.751 0.000 0.973 138 E CA 0.423 56.514 56.400 -0.515 0.000 0.851 138 E CB 0.294 29.579 29.700 -0.692 0.000 0.804 138 E HN 0.183 nan 8.360 nan 0.000 0.477 139 F N 0.610 120.455 119.950 -0.176 0.000 2.908 139 F HA 0.365 4.899 4.527 0.012 0.000 0.328 139 F C 0.136 175.889 175.800 -0.078 0.000 1.211 139 F CA -0.698 57.209 58.000 -0.154 0.000 1.291 139 F CB 0.769 39.625 39.000 -0.239 0.000 0.962 139 F HN -0.169 nan 8.300 nan 0.000 0.505 140 A N -0.107 122.741 122.820 0.046 0.000 2.410 140 A HA 0.563 4.890 4.320 0.012 0.000 0.292 140 A C 0.955 178.583 177.584 0.074 0.000 1.232 140 A CA 0.716 52.810 52.037 0.096 0.000 0.893 140 A CB 0.131 19.165 19.000 0.055 0.000 1.131 140 A HN 0.510 nan 8.150 nan 0.000 0.530 141 S N 1.186 116.952 115.700 0.111 0.000 1.564 141 S HA -0.119 4.358 4.470 0.012 0.000 0.244 141 S C 0.505 175.168 174.600 0.105 0.000 0.603 141 S CA 0.554 58.803 58.200 0.082 0.000 0.972 141 S CB -1.156 62.075 63.200 0.052 0.000 0.815 141 S HN 0.743 nan 8.310 nan 0.000 0.483 142 D N 0.078 120.568 120.400 0.150 0.000 2.358 142 D HA 0.358 5.005 4.640 0.012 0.000 0.224 142 D C -0.340 176.094 176.300 0.225 0.000 1.123 142 D CA 0.226 54.312 54.000 0.144 0.000 0.833 142 D CB 0.257 41.127 40.800 0.117 0.000 0.946 142 D HN 0.238 nan 8.370 nan 0.000 0.505 143 F N 1.794 121.747 119.950 0.006 0.000 2.577 143 F HA 0.316 4.850 4.527 0.011 0.000 0.342 143 F C -2.469 173.330 175.800 -0.001 0.000 1.479 143 F CA -2.692 55.299 58.000 -0.016 0.000 1.110 143 F CB 0.561 39.548 39.000 -0.022 0.000 1.306 143 F HN -0.172 nan 8.300 nan 0.000 0.554 144 P HA 0.246 nan 4.420 nan 0.000 0.274 144 P C -2.296 174.879 177.300 -0.208 0.000 1.246 144 P CA -1.206 61.836 63.100 -0.096 0.000 0.795 144 P CB 0.679 32.357 31.700 -0.035 0.000 1.006 145 P HA -0.206 nan 4.420 nan 0.000 0.216 145 P C 1.467 178.682 177.300 -0.140 0.000 1.154 145 P CA 1.625 64.631 63.100 -0.156 0.000 0.865 145 P CB 0.043 31.692 31.700 -0.085 0.000 0.789 146 E N -1.320 118.824 120.200 -0.092 0.000 2.150 146 E HA -0.089 4.268 4.350 0.012 0.000 0.193 146 E C 1.930 178.499 176.600 -0.052 0.000 0.985 146 E CA 1.317 57.684 56.400 -0.055 0.000 0.814 146 E CB -1.226 28.458 29.700 -0.026 0.000 0.752 146 E HN 0.166 nan 8.360 nan 0.000 0.466 147 T N 0.473 114.976 114.554 -0.086 0.000 2.857 147 T HA -0.100 4.257 4.350 0.012 0.000 0.266 147 T C 1.671 176.300 174.700 -0.118 0.000 1.048 147 T CA 1.037 63.112 62.100 -0.042 0.000 1.139 147 T CB -0.085 68.785 68.868 0.003 0.000 0.874 147 T HN 0.222 nan 8.240 nan 0.000 0.455 148 Q N 0.794 120.329 119.800 -0.442 0.000 2.030 148 Q HA -0.075 4.272 4.340 0.012 0.000 0.204 148 Q C 2.628 178.599 176.000 -0.048 0.000 0.986 148 Q CA 1.347 56.870 55.803 -0.466 0.000 0.843 148 Q CB -0.169 28.222 28.738 -0.578 0.000 0.904 148 Q HN 0.444 nan 8.270 nan 0.000 0.420 149 R N 0.306 120.774 120.500 -0.054 0.000 2.081 149 R HA -0.122 4.225 4.340 0.012 0.000 0.235 149 R C 2.348 178.673 176.300 0.042 0.000 1.131 149 R CA 1.171 57.272 56.100 0.002 0.000 0.960 149 R CB -0.488 29.801 30.300 -0.018 0.000 0.856 149 R HN 0.227 nan 8.270 nan 0.000 0.436 150 A N 1.293 124.149 122.820 0.059 0.000 1.883 150 A HA -0.211 4.116 4.320 0.012 0.000 0.217 150 A C 1.932 179.597 177.584 0.135 0.000 1.186 150 A CA 1.153 53.239 52.037 0.082 0.000 0.624 150 A CB -1.068 17.989 19.000 0.097 0.000 0.822 150 A HN 0.629 nan 8.150 nan 0.000 0.444 151 W N 0.688 122.010 121.300 0.037 0.000 2.363 151 W HA -0.175 4.491 4.660 0.010 0.000 0.296 151 W C 2.268 178.817 176.519 0.051 0.000 1.212 151 W CA 1.919 59.314 57.345 0.083 0.000 1.260 151 W CB -0.194 29.407 29.460 0.234 0.000 1.131 151 W HN 0.439 nan 8.180 nan 0.000 0.530 152 A N 0.570 123.486 122.820 0.161 0.000 1.969 152 A HA -0.204 4.123 4.320 0.012 0.000 0.218 152 A C 1.991 179.541 177.584 -0.056 0.000 1.169 152 A CA 1.704 53.767 52.037 0.044 0.000 0.635 152 A CB -0.714 18.333 19.000 0.079 0.000 0.810 152 A HN 0.302 nan 8.150 nan 0.000 0.445 153 K N -0.987 119.381 120.400 -0.053 0.000 2.057 153 K HA -0.096 4.231 4.320 0.012 0.000 0.206 153 K C 1.895 178.395 176.600 -0.166 0.000 1.050 153 K CA 1.296 57.532 56.287 -0.086 0.000 0.935 153 K CB -0.285 32.181 32.500 -0.057 0.000 0.715 153 K HN 0.408 nan 8.250 nan 0.000 0.439 154 L N 1.642 122.718 121.223 -0.246 0.000 2.046 154 L HA -0.177 4.170 4.340 0.012 0.000 0.208 154 L C 2.329 178.962 176.870 -0.395 0.000 1.077 154 L CA 1.640 56.255 54.840 -0.374 0.000 0.747 154 L CB -0.441 41.281 42.059 -0.562 0.000 0.896 154 L HN 0.062 nan 8.230 nan 0.000 0.432 155 R N -0.686 119.574 120.500 -0.401 0.000 2.081 155 R HA -0.129 4.218 4.340 0.012 0.000 0.235 155 R C 2.138 178.345 176.300 -0.155 0.000 1.131 155 R CA 1.523 57.450 56.100 -0.288 0.000 0.960 155 R CB -0.841 29.328 30.300 -0.218 0.000 0.856 155 R HN 0.516 nan 8.270 nan 0.000 0.436 156 G N 1.281 110.010 108.800 -0.119 0.000 2.408 156 G HA2 -0.230 3.737 3.960 0.012 0.000 0.217 156 G HA3 -0.230 3.737 3.960 0.012 0.000 0.217 156 G C 1.315 176.164 174.900 -0.085 0.000 1.150 156 G CA 0.378 45.449 45.100 -0.049 0.000 0.776 156 G HN 0.253 nan 8.290 nan 0.000 0.542 157 L N 0.871 121.984 121.223 -0.183 0.000 2.042 157 L HA 0.001 4.348 4.340 0.012 0.000 0.210 157 L C 2.767 179.405 176.870 -0.386 0.000 1.076 157 L CA 1.312 55.955 54.840 -0.329 0.000 0.749 157 L CB -0.517 41.316 42.059 -0.378 0.000 0.893 157 L HN 0.263 nan 8.230 nan 0.000 0.432 158 I N -2.270 118.140 120.570 -0.266 0.000 2.179 158 I HA -0.379 3.799 4.170 0.012 0.000 0.242 158 I C 2.338 178.412 176.117 -0.071 0.000 1.088 158 I CA 1.675 62.864 61.300 -0.185 0.000 1.357 158 I CB -0.399 37.509 38.000 -0.154 0.000 1.051 158 I HN 0.278 nan 8.210 nan 0.000 0.409 159 Y N 0.858 121.057 120.300 -0.169 0.000 2.263 159 Y HA -0.230 4.327 4.550 0.011 0.000 0.292 159 Y C 2.810 178.636 175.900 -0.123 0.000 1.130 159 Y CA 1.280 59.292 58.100 -0.147 0.000 1.179 159 Y CB 0.169 38.567 38.460 -0.104 0.000 0.998 159 Y HN 0.065 nan 8.280 nan 0.000 0.532 160 S N -0.402 115.254 115.700 -0.074 0.000 2.353 160 S HA -0.250 4.227 4.470 0.012 0.000 0.222 160 S C 1.483 176.082 174.600 -0.003 0.000 1.035 160 S CA 1.742 59.902 58.200 -0.067 0.000 1.025 160 S CB -0.515 62.708 63.200 0.037 0.000 0.902 160 S HN 0.555 nan 8.310 nan 0.000 0.440 161 H N 0.253 119.223 119.070 -0.168 0.000 2.423 161 H HA 0.109 4.672 4.556 0.012 0.000 0.297 161 H C 2.053 177.261 175.328 -0.200 0.000 1.075 161 H CA 0.771 56.724 56.048 -0.158 0.000 1.342 161 H CB -0.537 29.144 29.762 -0.134 0.000 1.395 161 H HN 0.182 nan 8.280 nan 0.000 0.530 162 V N -0.306 119.513 119.914 -0.158 0.000 2.407 162 V HA -0.166 3.962 4.120 0.012 0.000 0.245 162 V C 2.252 178.198 176.094 -0.247 0.000 1.041 162 V CA 1.908 64.027 62.300 -0.302 0.000 1.040 162 V CB -0.552 30.870 31.823 -0.668 0.000 0.671 162 V HN 0.432 nan 8.190 nan 0.000 0.455 163 T N 0.764 115.075 114.554 -0.405 0.000 2.684 163 T HA -0.215 4.142 4.350 0.012 0.000 0.267 163 T C 2.059 176.661 174.700 -0.164 0.000 1.036 163 T CA 1.830 63.693 62.100 -0.395 0.000 1.148 163 T CB -0.424 68.085 68.868 -0.599 0.000 0.863 163 T HN 0.555 nan 8.240 nan 0.000 0.436 164 A N 1.306 124.038 122.820 -0.146 0.000 1.902 164 A HA 0.159 4.486 4.320 0.012 0.000 0.217 164 A C 2.630 180.173 177.584 -0.069 0.000 1.181 164 A CA 1.829 53.806 52.037 -0.100 0.000 0.623 164 A CB -1.050 17.878 19.000 -0.120 0.000 0.818 164 A HN 0.515 nan 8.150 nan 0.000 0.443 165 A N -1.689 121.086 122.820 -0.075 0.000 1.969 165 A HA -0.062 4.266 4.320 0.012 0.000 0.218 165 A C 2.055 179.597 177.584 -0.071 0.000 1.169 165 A CA 1.403 53.390 52.037 -0.084 0.000 0.635 165 A CB -0.756 18.174 19.000 -0.117 0.000 0.810 165 A HN 0.606 nan 8.150 nan 0.000 0.445 166 Y N -0.332 119.871 120.300 -0.162 0.000 2.181 166 Y HA -0.195 4.362 4.550 0.011 0.000 0.288 166 Y C 2.499 178.395 175.900 -0.006 0.000 1.146 166 Y CA 2.025 60.054 58.100 -0.118 0.000 1.164 166 Y CB -0.037 38.278 38.460 -0.241 0.000 0.982 166 Y HN 0.287 nan 8.280 nan 0.000 0.515 167 K N 0.488 120.957 120.400 0.115 0.000 2.155 167 K HA -0.181 4.146 4.320 0.012 0.000 0.203 167 K C 2.033 178.660 176.600 0.045 0.000 1.052 167 K CA 1.147 57.484 56.287 0.083 0.000 0.948 167 K CB -0.063 32.456 32.500 0.032 0.000 0.728 167 K HN 0.248 nan 8.250 nan 0.000 0.448 168 E N -0.049 120.156 120.200 0.008 0.000 2.160 168 E HA -0.146 4.211 4.350 0.012 0.000 0.195 168 E C 0.915 177.514 176.600 -0.002 0.000 0.991 168 E CA 1.295 57.687 56.400 -0.013 0.000 0.810 168 E CB 0.291 29.965 29.700 -0.043 0.000 0.742 168 E HN 0.153 nan 8.360 nan 0.000 0.466 169 V N -0.151 119.768 119.914 0.008 0.000 3.621 169 V HA 0.194 4.321 4.120 0.012 0.000 0.285 169 V C 0.636 176.770 176.094 0.066 0.000 1.346 169 V CA 0.445 62.755 62.300 0.016 0.000 1.104 169 V CB 0.253 32.066 31.823 -0.017 0.000 0.913 169 V HN 0.385 nan 8.190 nan 0.000 0.432 170 G N 0.889 109.749 108.800 0.100 0.000 2.487 170 G HA2 -0.262 3.705 3.960 0.012 0.000 0.243 170 G HA3 -0.262 3.705 3.960 0.012 0.000 0.243 170 G C -0.180 174.830 174.900 0.183 0.000 0.918 170 G CA 0.206 45.377 45.100 0.119 0.000 1.260 170 G HN 0.564 nan 8.290 nan 0.000 0.408 171 W N 0.000 121.339 121.300 0.065 0.000 2.388 171 W HA 0.000 4.668 4.660 0.013 0.000 0.303 171 W CA 0.000 57.409 57.345 0.107 0.000 1.226 171 W CB 0.000 29.601 29.460 0.235 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535