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 3bpk_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXLSINPN EQTEKDNYKL LTGSIIPRPV AFVTSVTKEG VLNGAPYSYF DATA SEQUENCE NIVAANPPLI SVSVQRKAGE RKDTSRNAIE KGEFVVHISD ESYVAAINET DATA SEQUENCE AANLPPNESE IELAKLTPIE SEVISVPGVK EANIRXECVL ERAIPLGGTE DATA SEQUENCE DSPACDLLIG RVVRFHVAEH LYEKGRIHAE GLKPISRLAG HNYAKLGEQF DATA SEQUENCE EL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 -2 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 -1 N N 1.439 120.137 118.700 -0.004 0.000 2.622 -1 N HA 0.601 5.341 4.740 0.000 0.000 0.293 -1 N C -0.348 175.159 175.510 -0.004 0.000 1.788 -1 N CA 0.601 53.648 53.050 -0.004 0.000 0.860 -1 N CB 1.206 39.691 38.487 -0.004 0.000 1.388 -1 N HN 0.564 nan 8.380 nan 0.000 0.496 3 S N 3.581 119.280 115.700 -0.002 0.000 2.457 3 S HA 0.769 5.239 4.470 0.000 0.000 0.289 3 S C -0.087 174.512 174.600 -0.001 0.000 1.163 3 S CA -0.373 57.826 58.200 -0.002 0.000 1.078 3 S CB 1.150 64.349 63.200 -0.001 0.000 0.987 3 S HN 0.378 nan 8.310 nan 0.000 0.482 4 I N 3.416 123.985 120.570 -0.002 0.000 2.447 4 I HA 0.303 4.473 4.170 0.000 0.000 0.287 4 I C -0.372 175.746 176.117 0.001 0.000 1.023 4 I CA -0.703 60.597 61.300 -0.000 0.000 1.083 4 I CB 1.586 39.585 38.000 -0.000 0.000 1.245 4 I HN 0.428 nan 8.210 nan 0.000 0.434 5 N N 8.977 127.678 118.700 0.002 0.000 2.414 5 N HA 0.278 5.018 4.740 0.000 0.000 0.256 5 N C -1.661 173.852 175.510 0.005 0.000 1.029 5 N CA -2.221 50.831 53.050 0.003 0.000 0.948 5 N CB 1.640 40.129 38.487 0.003 0.000 1.102 5 N HN 0.297 nan 8.380 nan 0.000 0.496 6 P HA -0.069 nan 4.420 nan 0.000 0.222 6 P C 0.167 177.474 177.300 0.011 0.000 1.147 6 P CA 1.136 64.242 63.100 0.010 0.000 0.790 6 P CB 0.353 32.058 31.700 0.009 0.000 0.780 7 N N 0.078 118.783 118.700 0.009 0.000 2.459 7 N HA -0.070 4.670 4.740 0.000 0.000 0.181 7 N C 1.142 176.657 175.510 0.008 0.000 1.046 7 N CA 0.512 53.567 53.050 0.009 0.000 0.904 7 N CB -0.173 38.318 38.487 0.007 0.000 0.964 7 N HN 0.338 nan 8.380 nan 0.000 0.444 8 E N 0.255 120.460 120.200 0.008 0.000 2.501 8 E HA 0.049 4.399 4.350 0.000 0.000 0.200 8 E C -0.172 176.433 176.600 0.009 0.000 1.016 8 E CA -0.094 56.311 56.400 0.008 0.000 0.921 8 E CB 0.320 30.023 29.700 0.006 0.000 1.034 8 E HN 0.468 nan 8.360 nan 0.000 0.468 9 Q N -0.579 119.229 119.800 0.012 0.000 2.615 9 Q HA 0.416 4.756 4.340 0.000 0.000 0.298 9 Q C -0.217 175.794 176.000 0.019 0.000 1.023 9 Q CA -1.082 54.730 55.803 0.015 0.000 0.768 9 Q CB 0.978 29.726 28.738 0.017 0.000 1.500 9 Q HN -0.034 nan 8.270 nan 0.000 0.441 10 T N -2.941 111.626 114.554 0.022 0.000 2.788 10 T HA 0.096 4.446 4.350 0.000 0.000 0.287 10 T C 0.938 175.659 174.700 0.035 0.000 1.007 10 T CA 0.099 62.212 62.100 0.023 0.000 1.005 10 T CB 1.198 70.078 68.868 0.020 0.000 1.012 10 T HN 0.876 nan 8.240 nan 0.000 0.530 11 E N 0.506 120.725 120.200 0.032 0.000 2.085 11 E HA -0.255 4.095 4.350 0.000 0.000 0.194 11 E C 2.062 178.708 176.600 0.076 0.000 0.994 11 E CA 1.473 57.901 56.400 0.047 0.000 0.801 11 E CB -0.123 29.593 29.700 0.026 0.000 0.743 11 E HN 0.764 nan 8.360 nan 0.000 0.453 12 K N 0.150 120.579 120.400 0.050 0.000 2.057 12 K HA -0.178 4.142 4.320 0.000 0.000 0.207 12 K C 1.694 178.373 176.600 0.131 0.000 1.049 12 K CA 1.793 58.126 56.287 0.075 0.000 0.931 12 K CB 0.029 32.543 32.500 0.023 0.000 0.714 12 K HN 0.133 nan 8.250 nan 0.000 0.440 13 D N 0.706 121.154 120.400 0.080 0.000 2.123 13 D HA -0.168 4.472 4.640 0.000 0.000 0.196 13 D C 1.636 177.979 176.300 0.072 0.000 0.992 13 D CA 0.982 55.022 54.000 0.067 0.000 0.833 13 D CB -0.365 40.459 40.800 0.040 0.000 0.954 13 D HN 0.268 nan 8.370 nan 0.000 0.455 14 N N 0.044 118.791 118.700 0.079 0.000 2.188 14 N HA -0.170 4.570 4.740 0.000 0.000 0.184 14 N C 1.840 177.405 175.510 0.091 0.000 1.018 14 N CA 0.483 53.573 53.050 0.067 0.000 0.858 14 N CB -0.527 37.997 38.487 0.061 0.000 0.989 14 N HN 0.320 nan 8.380 nan 0.000 0.426 15 Y N 2.163 122.471 120.300 0.014 0.000 2.128 15 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 15 Y C 2.206 178.114 175.900 0.014 0.000 1.154 15 Y CA 1.776 59.892 58.100 0.026 0.000 1.149 15 Y CB -0.108 38.372 38.460 0.034 0.000 0.976 15 Y HN -0.070 nan 8.280 nan 0.000 0.505 16 K N -0.083 120.357 120.400 0.067 0.000 2.097 16 K HA -0.167 4.153 4.320 0.000 0.000 0.206 16 K C 2.103 178.646 176.600 -0.095 0.000 1.049 16 K CA 1.681 57.943 56.287 -0.043 0.000 0.933 16 K CB -0.293 32.233 32.500 0.044 0.000 0.717 16 K HN 0.373 nan 8.250 nan 0.000 0.442 17 L N 0.638 121.830 121.223 -0.052 0.000 2.056 17 L HA -0.183 4.157 4.340 0.000 0.000 0.207 17 L C 2.300 179.116 176.870 -0.090 0.000 1.078 17 L CA 1.059 55.866 54.840 -0.055 0.000 0.749 17 L CB -0.332 41.711 42.059 -0.027 0.000 0.901 17 L HN 0.195 nan 8.230 nan 0.000 0.433 18 L N -0.532 120.622 121.223 -0.114 0.000 2.027 18 L HA -0.188 4.152 4.340 0.000 0.000 0.206 18 L C 2.757 179.515 176.870 -0.187 0.000 1.074 18 L CA 1.941 56.696 54.840 -0.142 0.000 0.745 18 L CB -0.821 41.147 42.059 -0.151 0.000 0.898 18 L HN 0.427 nan 8.230 nan 0.000 0.433 19 T N -3.799 110.583 114.554 -0.287 0.000 2.995 19 T HA -0.039 4.311 4.350 0.000 0.000 0.269 19 T C 1.729 176.326 174.700 -0.172 0.000 1.091 19 T CA 0.842 62.777 62.100 -0.275 0.000 1.128 19 T CB -0.395 68.177 68.868 -0.494 0.000 0.891 19 T HN 0.385 nan 8.240 nan 0.000 0.492 20 G N 0.566 109.279 108.800 -0.145 0.000 2.603 20 G HA2 0.043 4.003 3.960 0.000 0.000 0.214 20 G HA3 0.043 4.003 3.960 0.000 0.000 0.214 20 G C 1.676 176.538 174.900 -0.063 0.000 1.140 20 G CA 0.652 45.699 45.100 -0.089 0.000 0.800 20 G HN 0.580 nan 8.290 nan 0.000 0.533 21 S N -0.168 115.491 115.700 -0.069 0.000 2.468 21 S HA 0.227 4.697 4.470 0.000 0.000 0.226 21 S C 1.081 175.654 174.600 -0.045 0.000 1.051 21 S CA -0.311 57.859 58.200 -0.049 0.000 0.943 21 S CB -0.056 63.115 63.200 -0.049 0.000 0.810 21 S HN 0.113 nan 8.310 nan 0.000 0.509 22 I N 4.158 124.690 120.570 -0.063 0.000 2.257 22 I HA 0.396 4.566 4.170 0.000 0.000 0.290 22 I C -0.517 175.580 176.117 -0.034 0.000 1.137 22 I CA -0.369 60.899 61.300 -0.054 0.000 1.255 22 I CB 0.010 37.959 38.000 -0.085 0.000 1.485 22 I HN 0.383 nan 8.210 nan 0.000 0.534 23 I N 3.434 123.995 120.570 -0.014 0.000 2.994 23 I HA 0.716 4.886 4.170 0.000 0.000 0.306 23 I C -2.616 173.513 176.117 0.019 0.000 1.195 23 I CA -2.018 59.286 61.300 0.006 0.000 1.001 23 I CB 1.812 39.812 38.000 -0.000 0.000 1.244 23 I HN 0.065 nan 8.210 nan 0.000 0.437 24 P HA 0.448 nan 4.420 nan 0.000 0.276 24 P C -1.327 176.010 177.300 0.062 0.000 1.244 24 P CA -0.491 62.639 63.100 0.050 0.000 0.801 24 P CB 0.944 32.680 31.700 0.061 0.000 1.006 25 R N 1.805 122.359 120.500 0.091 0.000 2.445 25 R HA 0.450 4.790 4.340 0.000 0.000 0.308 25 R C -2.235 174.173 176.300 0.180 0.000 0.961 25 R CA -1.950 54.226 56.100 0.127 0.000 0.862 25 R CB 1.708 32.106 30.300 0.163 0.000 1.144 25 R HN 0.440 nan 8.270 nan 0.000 0.447 26 P HA 0.070 nan 4.420 nan 0.000 0.274 26 P C -0.608 176.964 177.300 0.454 0.000 1.231 26 P CA -0.268 63.003 63.100 0.285 0.000 0.790 26 P CB 0.964 32.793 31.700 0.215 0.000 0.951 27 V N 1.845 122.004 119.914 0.408 0.000 2.378 27 V HA 0.465 4.585 4.120 0.000 0.000 0.288 27 V C 0.497 176.686 176.094 0.158 0.000 1.016 27 V CA -0.872 61.604 62.300 0.295 0.000 0.840 27 V CB 1.030 32.980 31.823 0.211 0.000 0.994 27 V HN 0.699 nan 8.190 nan 0.000 0.431 28 A N 5.217 127.942 122.820 -0.158 0.000 2.362 28 A HA 0.655 4.975 4.320 0.000 0.000 0.276 28 A C -0.781 176.814 177.584 0.019 0.000 1.153 28 A CA -0.158 51.567 52.037 -0.519 0.000 0.813 28 A CB 0.047 18.354 19.000 -1.155 0.000 1.081 28 A HN 0.735 nan 8.150 nan 0.000 0.507 29 F N 4.379 124.333 119.950 0.007 0.000 2.361 29 F HA 0.532 5.059 4.527 0.000 0.000 0.364 29 F C -0.560 175.390 175.800 0.251 0.000 1.120 29 F CA -0.756 57.301 58.000 0.095 0.000 1.102 29 F CB 1.117 40.166 39.000 0.082 0.000 1.183 29 F HN 0.271 nan 8.300 nan 0.000 0.476 30 V N 5.379 125.120 119.914 -0.288 0.000 2.417 30 V HA 0.437 4.557 4.120 0.000 0.000 0.291 30 V C -0.081 175.866 176.094 -0.245 0.000 1.024 30 V CA -0.601 61.642 62.300 -0.094 0.000 0.861 30 V CB 1.779 33.624 31.823 0.037 0.000 0.985 30 V HN 0.844 nan 8.190 nan 0.000 0.436 31 T N 1.421 115.936 114.554 -0.065 0.000 2.895 31 T HA 0.866 5.216 4.350 0.000 0.000 0.283 31 T C -0.191 174.539 174.700 0.050 0.000 1.014 31 T CA -0.508 61.564 62.100 -0.047 0.000 1.037 31 T CB 1.797 70.690 68.868 0.041 0.000 1.006 31 T HN 0.926 nan 8.240 nan 0.000 0.468 32 S N 0.192 115.907 115.700 0.026 0.000 2.588 32 S HA 0.703 5.173 4.470 0.000 0.000 0.269 32 S C -1.453 173.163 174.600 0.026 0.000 1.157 32 S CA -0.889 57.339 58.200 0.046 0.000 0.824 32 S CB 1.309 64.518 63.200 0.014 0.000 1.126 32 S HN 0.817 nan 8.310 nan 0.000 0.464 33 V N 2.072 122.003 119.914 0.029 0.000 2.656 33 V HA 0.705 4.825 4.120 0.000 0.000 0.307 33 V C 0.728 176.830 176.094 0.013 0.000 1.051 33 V CA -0.223 62.089 62.300 0.020 0.000 0.893 33 V CB 1.866 33.702 31.823 0.022 0.000 0.999 33 V HN 1.225 nan 8.190 nan 0.000 0.426 34 T N 1.134 115.694 114.554 0.009 0.000 2.788 34 T HA 0.269 4.619 4.350 0.000 0.000 0.287 34 T C 0.989 175.693 174.700 0.006 0.000 1.007 34 T CA -0.406 61.697 62.100 0.006 0.000 1.005 34 T CB 0.722 69.592 68.868 0.004 0.000 1.012 34 T HN 0.611 nan 8.240 nan 0.000 0.530 35 K N 0.199 120.601 120.400 0.004 0.000 2.211 35 K HA -0.101 4.219 4.320 0.000 0.000 0.204 35 K C 1.721 178.323 176.600 0.004 0.000 1.047 35 K CA 1.433 57.722 56.287 0.004 0.000 0.935 35 K CB -0.078 32.423 32.500 0.002 0.000 0.728 35 K HN 0.604 nan 8.250 nan 0.000 0.452 36 E N -0.840 119.363 120.200 0.004 0.000 2.489 36 E HA 0.048 4.398 4.350 0.000 0.000 0.193 36 E C 0.827 177.430 176.600 0.005 0.000 1.057 36 E CA 0.497 56.900 56.400 0.004 0.000 0.866 36 E CB 0.724 30.426 29.700 0.004 0.000 0.916 36 E HN 0.420 nan 8.360 nan 0.000 0.500 37 G N -0.237 108.567 108.800 0.007 0.000 2.159 37 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 37 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 37 G C 0.121 175.026 174.900 0.010 0.000 0.986 37 G CA 0.060 45.164 45.100 0.008 0.000 0.651 37 G HN 0.149 nan 8.290 nan 0.000 0.523 38 V N 1.312 121.232 119.914 0.009 0.000 2.546 38 V HA 0.596 4.716 4.120 0.000 0.000 0.284 38 V C 0.655 176.757 176.094 0.013 0.000 1.050 38 V CA -0.652 61.654 62.300 0.011 0.000 0.981 38 V CB 1.660 33.489 31.823 0.009 0.000 0.990 38 V HN 0.396 nan 8.190 nan 0.000 0.474 39 L N 5.993 127.226 121.223 0.016 0.000 2.283 39 L HA 0.390 4.730 4.340 0.000 0.000 0.287 39 L C 0.074 176.954 176.870 0.017 0.000 1.073 39 L CA 0.554 55.406 54.840 0.019 0.000 0.822 39 L CB -0.053 42.021 42.059 0.025 0.000 1.186 39 L HN 0.671 nan 8.230 nan 0.000 0.436 40 N N 2.560 121.265 118.700 0.007 0.000 2.495 40 N HA 0.817 5.557 4.740 0.000 0.000 0.280 40 N C -0.461 175.028 175.510 -0.035 0.000 1.168 40 N CA -0.194 52.856 53.050 0.000 0.000 0.978 40 N CB 1.394 39.882 38.487 0.001 0.000 1.191 40 N HN 0.726 nan 8.380 nan 0.000 0.497 41 G N -0.779 107.993 108.800 -0.046 0.000 2.746 41 G HA2 0.740 4.700 3.960 0.000 0.000 0.297 41 G HA3 0.740 4.700 3.960 0.000 0.000 0.297 41 G C -1.839 173.001 174.900 -0.100 0.000 1.426 41 G CA -0.443 44.530 45.100 -0.211 0.000 0.989 41 G HN 0.679 nan 8.290 nan 0.000 0.520 42 A N 2.147 124.838 122.820 -0.216 0.000 2.605 42 A HA 0.952 5.272 4.320 0.000 0.000 0.294 42 A C -3.257 174.201 177.584 -0.210 0.000 1.062 42 A CA -1.235 50.729 52.037 -0.123 0.000 0.682 42 A CB 2.458 21.332 19.000 -0.210 0.000 1.278 42 A HN 0.565 nan 8.150 nan 0.000 0.410 43 P HA 0.608 nan 4.420 nan 0.000 0.292 43 P C -1.666 175.251 177.300 -0.639 0.000 1.283 43 P CA -0.064 62.944 63.100 -0.153 0.000 0.835 43 P CB 0.620 32.329 31.700 0.015 0.000 1.017 44 Y N -0.180 120.123 120.300 0.005 0.000 2.331 44 Y HA 0.190 4.740 4.550 0.000 0.000 0.326 44 Y C 1.380 177.306 175.900 0.045 0.000 1.020 44 Y CA -0.409 57.667 58.100 -0.040 0.000 1.136 44 Y CB 1.968 40.381 38.460 -0.077 0.000 1.157 44 Y HN 0.340 nan 8.280 nan 0.000 0.444 45 S N 0.819 116.624 115.700 0.174 0.000 2.593 45 S HA 0.062 4.532 4.470 0.000 0.000 0.217 45 S C -0.017 174.881 174.600 0.497 0.000 0.966 45 S CA 0.137 58.519 58.200 0.304 0.000 0.914 45 S CB -0.152 63.192 63.200 0.240 0.000 0.776 45 S HN 0.453 nan 8.310 nan 0.000 0.523 46 Y N 2.429 122.877 120.300 0.247 0.000 2.736 46 Y HA 0.575 5.125 4.550 0.000 0.000 0.339 46 Y C -0.453 175.611 175.900 0.274 0.000 1.301 46 Y CA -2.346 55.876 58.100 0.204 0.000 1.676 46 Y CB -1.135 37.416 38.460 0.151 0.000 1.725 46 Y HN 0.335 nan 8.280 nan 0.000 0.466 47 F N 2.105 122.199 119.950 0.239 0.000 2.556 47 F HA 0.655 5.182 4.527 0.000 0.000 0.314 47 F C -1.080 174.800 175.800 0.132 0.000 1.106 47 F CA -1.331 56.774 58.000 0.176 0.000 0.911 47 F CB 1.439 40.555 39.000 0.193 0.000 1.190 47 F HN 0.211 nan 8.300 nan 0.000 0.448 48 N N 3.743 122.357 118.700 -0.143 0.000 3.179 48 N HA 0.439 5.179 4.740 0.000 0.000 0.250 48 N C -1.455 173.899 175.510 -0.259 0.000 1.507 48 N CA -0.448 52.384 53.050 -0.364 0.000 0.883 48 N CB 1.991 40.398 38.487 -0.133 0.000 1.435 48 N HN 0.589 nan 8.380 nan 0.000 0.532 49 I N 1.269 121.722 120.570 -0.196 0.000 2.638 49 I HA 0.109 4.279 4.170 0.000 0.000 0.286 49 I C 1.355 177.459 176.117 -0.023 0.000 1.088 49 I CA -0.269 60.985 61.300 -0.077 0.000 1.397 49 I CB 1.027 38.992 38.000 -0.059 0.000 1.414 49 I HN 0.264 nan 8.210 nan 0.000 0.566 50 V N 4.016 123.937 119.914 0.013 0.000 2.806 50 V HA 0.396 4.516 4.120 0.000 0.000 0.239 50 V C 0.518 176.621 176.094 0.016 0.000 1.113 50 V CA 0.951 63.263 62.300 0.020 0.000 1.137 50 V CB 0.484 32.329 31.823 0.037 0.000 0.865 50 V HN 0.887 nan 8.190 nan 0.000 0.482 51 A N -1.213 121.621 122.820 0.023 0.000 2.586 51 A HA 0.808 5.128 4.320 0.000 0.000 0.290 51 A C 0.055 177.659 177.584 0.034 0.000 1.086 51 A CA 0.313 52.363 52.037 0.022 0.000 0.665 51 A CB 0.939 19.951 19.000 0.020 0.000 1.279 51 A HN 0.316 nan 8.150 nan 0.000 0.423 52 A N -0.130 122.709 122.820 0.032 0.000 2.197 52 A HA 0.368 4.688 4.320 0.000 0.000 0.210 52 A C 0.541 178.153 177.584 0.045 0.000 1.180 52 A CA 1.061 53.127 52.037 0.047 0.000 0.846 52 A CB -0.225 18.797 19.000 0.035 0.000 0.884 52 A HN 0.980 nan 8.150 nan 0.000 0.487 53 N N 1.484 120.202 118.700 0.030 0.000 2.626 53 N HA 0.395 5.135 4.740 0.000 0.000 0.249 53 N C -2.684 172.838 175.510 0.019 0.000 1.021 53 N CA -1.547 51.517 53.050 0.025 0.000 0.886 53 N CB 1.274 39.772 38.487 0.018 0.000 1.149 53 N HN 0.124 nan 8.380 nan 0.000 0.517 54 P HA 0.400 nan 4.420 nan 0.000 0.277 54 P C -2.849 174.469 177.300 0.031 0.000 1.271 54 P CA -1.328 61.785 63.100 0.022 0.000 0.795 54 P CB -0.179 31.524 31.700 0.006 0.000 1.101 55 P HA 0.166 nan 4.420 nan 0.000 0.264 55 P C -0.652 176.659 177.300 0.018 0.000 1.229 55 P CA 0.663 63.801 63.100 0.063 0.000 0.780 55 P CB 0.201 31.975 31.700 0.124 0.000 0.808 56 L N 5.323 126.568 121.223 0.035 0.000 2.365 56 L HA 0.627 4.967 4.340 0.000 0.000 0.273 56 L C 0.636 177.543 176.870 0.062 0.000 1.000 56 L CA -1.087 53.775 54.840 0.036 0.000 0.819 56 L CB 1.943 44.023 42.059 0.035 0.000 1.284 56 L HN 0.328 nan 8.230 nan 0.000 0.418 57 I N -0.472 120.157 120.570 0.097 0.000 3.042 57 I HA 0.819 4.989 4.170 0.000 0.000 0.310 57 I C -0.471 175.762 176.117 0.193 0.000 1.117 57 I CA -0.579 60.813 61.300 0.152 0.000 1.003 57 I CB 2.458 40.611 38.000 0.254 0.000 1.228 57 I HN 0.590 nan 8.210 nan 0.000 0.443 58 S N 2.280 118.110 115.700 0.218 0.000 2.542 58 S HA 0.867 5.337 4.470 0.000 0.000 0.293 58 S C -0.926 173.851 174.600 0.296 0.000 1.089 58 S CA -0.652 57.670 58.200 0.204 0.000 0.961 58 S CB 1.991 65.268 63.200 0.128 0.000 1.062 58 S HN 0.606 nan 8.310 nan 0.000 0.483 59 V N 1.697 121.712 119.914 0.169 0.000 2.569 59 V HA 0.567 4.687 4.120 0.000 0.000 0.301 59 V C -0.235 175.857 176.094 -0.003 0.000 1.044 59 V CA -0.645 61.721 62.300 0.110 0.000 0.874 59 V CB 1.800 33.578 31.823 -0.075 0.000 1.002 59 V HN 0.992 nan 8.190 nan 0.000 0.424 60 S N 4.121 119.881 115.700 0.099 0.000 2.430 60 S HA 0.607 5.077 4.470 0.000 0.000 0.289 60 S C -0.522 174.070 174.600 -0.014 0.000 1.143 60 S CA -0.361 57.891 58.200 0.086 0.000 1.067 60 S CB 0.748 64.098 63.200 0.250 0.000 0.964 60 S HN 0.513 nan 8.310 nan 0.000 0.485 61 V N 6.751 126.584 119.914 -0.135 0.000 2.370 61 V HA 0.378 4.498 4.120 0.000 0.000 0.283 61 V C -0.062 176.006 176.094 -0.044 0.000 1.023 61 V CA -0.912 61.266 62.300 -0.203 0.000 0.857 61 V CB 1.541 33.121 31.823 -0.404 0.000 0.985 61 V HN 0.760 nan 8.190 nan 0.000 0.443 62 Q N 3.831 123.644 119.800 0.022 0.000 2.394 62 Q HA 0.384 4.724 4.340 0.000 0.000 0.248 62 Q C 0.113 176.122 176.000 0.015 0.000 0.992 62 Q CA 0.018 55.842 55.803 0.035 0.000 0.888 62 Q CB 1.037 29.799 28.738 0.041 0.000 1.257 62 Q HN 0.575 nan 8.270 nan 0.000 0.462 63 R N 1.027 121.534 120.500 0.012 0.000 2.553 63 R HA 0.376 4.716 4.340 0.000 0.000 0.263 63 R C -0.091 176.210 176.300 0.001 0.000 1.066 63 R CA -0.610 55.491 56.100 0.002 0.000 1.135 63 R CB 0.815 31.114 30.300 -0.000 0.000 1.148 63 R HN 0.320 nan 8.270 nan 0.000 0.558 64 K N 1.096 121.494 120.400 -0.003 0.000 2.367 64 K HA 0.262 4.582 4.320 0.000 0.000 0.263 64 K C -0.373 176.223 176.600 -0.007 0.000 1.000 64 K CA -0.175 56.108 56.287 -0.007 0.000 0.891 64 K CB 1.868 34.364 32.500 -0.007 0.000 1.117 64 K HN 0.817 nan 8.250 nan 0.000 0.443 65 A N 2.817 125.633 122.820 -0.007 0.000 2.596 65 A HA -0.206 4.114 4.320 0.000 0.000 0.300 65 A C 1.139 178.721 177.584 -0.004 0.000 1.495 65 A CA 1.186 53.219 52.037 -0.006 0.000 0.769 65 A CB -2.195 16.801 19.000 -0.007 0.000 1.047 65 A HN 1.293 nan 8.150 nan 0.000 0.436 66 G N -2.115 106.684 108.800 -0.002 0.000 2.176 66 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 66 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 66 G C -0.198 174.700 174.900 -0.004 0.000 0.979 66 G CA 0.671 45.770 45.100 -0.002 0.000 0.641 66 G HN 1.162 nan 8.290 nan 0.000 0.530 67 E N 0.698 120.895 120.200 -0.005 0.000 2.179 67 E HA 0.435 4.785 4.350 0.000 0.000 0.275 67 E C 0.624 177.217 176.600 -0.011 0.000 0.945 67 E CA -0.822 55.573 56.400 -0.008 0.000 0.792 67 E CB 1.007 30.702 29.700 -0.007 0.000 1.125 67 E HN 0.434 nan 8.360 nan 0.000 0.397 68 R N 1.830 122.320 120.500 -0.016 0.000 2.585 68 R HA 0.066 4.406 4.340 0.000 0.000 0.275 68 R C 0.681 176.968 176.300 -0.021 0.000 1.018 68 R CA 0.336 56.421 56.100 -0.025 0.000 1.072 68 R CB 0.596 30.876 30.300 -0.033 0.000 0.953 68 R HN 0.211 nan 8.270 nan 0.000 0.419 69 K N 1.865 122.252 120.400 -0.022 0.000 2.120 69 K HA -0.029 4.291 4.320 0.000 0.000 0.245 69 K C 0.862 177.451 176.600 -0.018 0.000 1.024 69 K CA -0.280 56.003 56.287 -0.007 0.000 0.906 69 K CB 0.564 33.077 32.500 0.021 0.000 1.051 69 K HN 0.616 nan 8.250 nan 0.000 0.491 70 D N 0.281 120.679 120.400 -0.003 0.000 2.149 70 D HA -0.171 4.469 4.640 0.000 0.000 0.198 70 D C 1.282 177.564 176.300 -0.030 0.000 0.990 70 D CA 1.707 55.701 54.000 -0.010 0.000 0.839 70 D CB -0.744 40.057 40.800 0.002 0.000 0.948 70 D HN 0.436 nan 8.370 nan 0.000 0.460 71 T N 0.094 114.631 114.554 -0.028 0.000 2.720 71 T HA -0.168 4.182 4.350 0.000 0.000 0.268 71 T C 2.131 176.721 174.700 -0.183 0.000 1.037 71 T CA 2.325 64.367 62.100 -0.096 0.000 1.144 71 T CB -0.450 68.356 68.868 -0.105 0.000 0.864 71 T HN 0.451 nan 8.240 nan 0.000 0.444 72 S N 1.564 117.156 115.700 -0.179 0.000 2.371 72 S HA -0.042 4.428 4.470 0.000 0.000 0.224 72 S C 2.023 176.554 174.600 -0.114 0.000 1.029 72 S CA 0.673 58.761 58.200 -0.187 0.000 0.978 72 S CB -0.389 62.714 63.200 -0.162 0.000 0.833 72 S HN 0.401 nan 8.310 nan 0.000 0.466 73 R N 1.896 122.352 120.500 -0.074 0.000 2.096 73 R HA -0.118 4.222 4.340 0.000 0.000 0.240 73 R C 1.785 178.063 176.300 -0.037 0.000 1.139 73 R CA 1.899 57.972 56.100 -0.045 0.000 0.952 73 R CB -0.408 29.874 30.300 -0.030 0.000 0.854 73 R HN 0.384 nan 8.270 nan 0.000 0.436 74 N N 0.268 118.944 118.700 -0.040 0.000 2.188 74 N HA -0.112 4.628 4.740 0.000 0.000 0.184 74 N C 1.526 177.032 175.510 -0.007 0.000 1.018 74 N CA 1.449 54.487 53.050 -0.018 0.000 0.858 74 N CB -0.396 38.082 38.487 -0.015 0.000 0.989 74 N HN 0.322 nan 8.380 nan 0.000 0.426 75 A N 0.949 123.738 122.820 -0.050 0.000 1.930 75 A HA -0.022 4.298 4.320 0.000 0.000 0.217 75 A C 2.291 179.891 177.584 0.027 0.000 1.175 75 A CA 0.849 52.879 52.037 -0.011 0.000 0.627 75 A CB -0.565 18.278 19.000 -0.261 0.000 0.815 75 A HN 0.202 nan 8.150 nan 0.000 0.443 76 I N -0.830 119.729 120.570 -0.018 0.000 2.286 76 I HA -0.159 4.011 4.170 0.000 0.000 0.245 76 I C 2.548 178.671 176.117 0.012 0.000 1.104 76 I CA 0.995 62.294 61.300 -0.001 0.000 1.397 76 I CB -0.272 37.717 38.000 -0.020 0.000 1.072 76 I HN 0.263 nan 8.210 nan 0.000 0.417 77 E N 1.117 121.320 120.200 0.006 0.000 2.051 77 E HA -0.190 4.160 4.350 0.000 0.000 0.192 77 E C 2.100 178.711 176.600 0.017 0.000 0.991 77 E CA 1.205 57.610 56.400 0.009 0.000 0.799 77 E CB -0.066 29.637 29.700 0.004 0.000 0.748 77 E HN 0.336 nan 8.360 nan 0.000 0.449 78 K N -0.859 119.558 120.400 0.028 0.000 2.305 78 K HA 0.027 4.347 4.320 0.000 0.000 0.199 78 K C 1.303 177.928 176.600 0.041 0.000 1.047 78 K CA 0.788 57.095 56.287 0.033 0.000 0.976 78 K CB 0.110 32.635 32.500 0.041 0.000 0.765 78 K HN 0.287 nan 8.250 nan 0.000 0.474 79 G N 2.076 110.912 108.800 0.061 0.000 2.179 79 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 79 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 79 G C -0.353 174.600 174.900 0.088 0.000 1.010 79 G CA 0.663 45.807 45.100 0.073 0.000 0.736 79 G HN 0.411 nan 8.290 nan 0.000 0.513 80 E N -1.505 118.777 120.200 0.135 0.000 2.366 80 E HA 0.717 5.067 4.350 0.000 0.000 0.278 80 E C -0.479 176.254 176.600 0.223 0.000 0.923 80 E CA -0.816 55.621 56.400 0.062 0.000 0.761 80 E CB 2.036 31.740 29.700 0.006 0.000 1.231 80 E HN 0.707 nan 8.360 nan 0.000 0.443 81 F N -1.904 118.018 119.950 -0.046 0.000 2.770 81 F HA 0.616 5.143 4.527 -0.000 0.000 0.313 81 F C -1.848 173.912 175.800 -0.067 0.000 1.154 81 F CA -1.143 56.825 58.000 -0.053 0.000 0.923 81 F CB 0.629 39.590 39.000 -0.064 0.000 1.301 81 F HN 0.167 nan 8.300 nan 0.000 0.449 82 V N 2.217 122.174 119.914 0.071 0.000 2.513 82 V HA 0.657 4.777 4.120 0.000 0.000 0.299 82 V C -0.681 175.383 176.094 -0.050 0.000 1.035 82 V CA -0.904 61.331 62.300 -0.108 0.000 0.889 82 V CB 1.653 33.388 31.823 -0.146 0.000 0.988 82 V HN 0.730 nan 8.190 nan 0.000 0.440 83 V N 4.550 124.384 119.914 -0.133 0.000 2.370 83 V HA 0.455 4.575 4.120 0.000 0.000 0.283 83 V C -0.621 175.414 176.094 -0.097 0.000 1.023 83 V CA -0.601 61.685 62.300 -0.023 0.000 0.857 83 V CB 1.228 33.087 31.823 0.061 0.000 0.985 83 V HN 0.938 nan 8.190 nan 0.000 0.443 84 H N 4.044 123.208 119.070 0.158 0.000 2.472 84 H HA 0.538 5.094 4.556 0.000 0.000 0.338 84 H C -0.196 175.300 175.328 0.281 0.000 1.133 84 H CA -0.921 55.289 56.048 0.269 0.000 1.216 84 H CB 1.260 31.287 29.762 0.443 0.000 1.497 84 H HN 0.374 nan 8.280 nan 0.000 0.500 85 I N 1.981 122.800 120.570 0.415 0.000 2.556 85 I HA 0.027 4.197 4.170 0.000 0.000 0.284 85 I C 0.379 176.719 176.117 0.372 0.000 1.114 85 I CA 0.135 61.657 61.300 0.370 0.000 1.418 85 I CB 0.410 38.599 38.000 0.314 0.000 1.394 85 I HN 0.560 nan 8.210 nan 0.000 0.552 86 S N 5.633 121.470 115.700 0.228 0.000 2.513 86 S HA 0.423 4.893 4.470 0.000 0.000 0.276 86 S C -0.218 174.382 174.600 -0.001 0.000 1.254 86 S CA -0.696 57.497 58.200 -0.011 0.000 1.053 86 S CB 1.067 64.217 63.200 -0.084 0.000 0.958 86 S HN 0.707 nan 8.310 nan 0.000 0.491 87 D N 0.283 120.631 120.400 -0.088 0.000 2.579 87 D HA 0.266 4.906 4.640 0.000 0.000 0.257 87 D C 0.297 176.552 176.300 -0.076 0.000 1.176 87 D CA -0.829 53.172 54.000 0.002 0.000 0.914 87 D CB 0.325 41.208 40.800 0.139 0.000 1.431 87 D HN 0.318 nan 8.370 nan 0.000 0.454 88 E N -0.460 119.716 120.200 -0.040 0.000 2.267 88 E HA -0.165 4.185 4.350 0.000 0.000 0.197 88 E C 1.503 178.086 176.600 -0.028 0.000 0.998 88 E CA 1.460 57.820 56.400 -0.067 0.000 0.830 88 E CB -0.084 29.592 29.700 -0.040 0.000 0.751 88 E HN 0.545 nan 8.360 nan 0.000 0.491 89 S N 0.177 115.914 115.700 0.061 0.000 2.481 89 S HA -0.160 4.310 4.470 0.000 0.000 0.231 89 S C 1.479 176.169 174.600 0.150 0.000 0.996 89 S CA 0.847 59.104 58.200 0.095 0.000 0.942 89 S CB -0.293 62.976 63.200 0.115 0.000 0.768 89 S HN 0.606 nan 8.310 nan 0.000 0.520 90 Y N -2.657 117.579 120.300 -0.106 0.000 2.825 90 Y HA 0.603 5.153 4.550 -0.000 0.000 0.259 90 Y C 1.240 177.015 175.900 -0.209 0.000 1.113 90 Y CA -0.432 57.578 58.100 -0.150 0.000 1.241 90 Y CB 0.013 38.377 38.460 -0.160 0.000 1.331 90 Y HN 0.014 nan 8.280 nan 0.000 0.570 91 V N 1.472 121.135 119.914 -0.418 0.000 2.594 91 V HA -0.214 3.906 4.120 0.000 0.000 0.253 91 V C 2.400 178.284 176.094 -0.350 0.000 1.069 91 V CA 2.340 64.341 62.300 -0.498 0.000 1.082 91 V CB -0.508 31.014 31.823 -0.502 0.000 0.680 91 V HN 0.669 nan 8.190 nan 0.000 0.469 92 A N -0.020 122.666 122.820 -0.224 0.000 1.883 92 A HA -0.123 4.197 4.320 0.000 0.000 0.217 92 A C 2.436 179.937 177.584 -0.138 0.000 1.186 92 A CA 2.366 54.316 52.037 -0.146 0.000 0.624 92 A CB -1.024 17.923 19.000 -0.089 0.000 0.822 92 A HN 0.833 nan 8.150 nan 0.000 0.444 93 A N -0.299 122.433 122.820 -0.146 0.000 1.897 93 A HA 0.001 4.321 4.320 0.000 0.000 0.215 93 A C 2.105 179.553 177.584 -0.227 0.000 1.181 93 A CA 1.334 53.292 52.037 -0.131 0.000 0.620 93 A CB -0.589 18.369 19.000 -0.070 0.000 0.821 93 A HN 0.488 nan 8.150 nan 0.000 0.443 94 I N 0.197 120.518 120.570 -0.416 0.000 2.208 94 I HA -0.315 3.855 4.170 0.000 0.000 0.245 94 I C 2.514 178.509 176.117 -0.205 0.000 1.097 94 I CA 1.659 62.642 61.300 -0.528 0.000 1.363 94 I CB -0.470 37.110 38.000 -0.699 0.000 1.051 94 I HN 0.515 nan 8.210 nan 0.000 0.413 95 N N 0.742 119.352 118.700 -0.150 0.000 2.166 95 N HA -0.215 4.525 4.740 0.000 0.000 0.186 95 N C 1.687 177.179 175.510 -0.029 0.000 1.019 95 N CA 1.150 54.184 53.050 -0.027 0.000 0.856 95 N CB 0.109 38.602 38.487 0.009 0.000 0.993 95 N HN 0.320 nan 8.380 nan 0.000 0.426 96 E N -0.024 120.146 120.200 -0.050 0.000 2.204 96 E HA -0.130 4.220 4.350 0.000 0.000 0.195 96 E C 1.828 178.423 176.600 -0.007 0.000 0.990 96 E CA 1.343 57.725 56.400 -0.030 0.000 0.821 96 E CB -0.530 29.151 29.700 -0.032 0.000 0.750 96 E HN 0.601 nan 8.360 nan 0.000 0.477 97 T N -1.590 112.971 114.554 0.011 0.000 3.163 97 T HA 0.163 4.513 4.350 0.000 0.000 0.260 97 T C 1.152 175.874 174.700 0.036 0.000 1.156 97 T CA 0.543 62.683 62.100 0.066 0.000 1.072 97 T CB -0.028 68.968 68.868 0.213 0.000 0.937 97 T HN 0.058 nan 8.240 nan 0.000 0.528 98 A N 0.515 123.338 122.820 0.004 0.000 3.118 98 A HA 0.790 5.110 4.320 0.000 0.000 0.256 98 A C 1.560 179.130 177.584 -0.023 0.000 1.667 98 A CA -0.053 51.972 52.037 -0.020 0.000 1.338 98 A CB -0.932 18.054 19.000 -0.023 0.000 1.127 98 A HN 0.620 nan 8.150 nan 0.000 0.634 99 A N 0.511 123.323 122.820 -0.014 0.000 2.382 99 A HA 0.291 4.611 4.320 0.000 0.000 0.228 99 A C 0.956 178.532 177.584 -0.014 0.000 1.217 99 A CA 0.168 52.196 52.037 -0.015 0.000 0.923 99 A CB -0.188 18.808 19.000 -0.007 0.000 0.979 99 A HN 0.644 nan 8.150 nan 0.000 0.515 100 N N 0.058 118.750 118.700 -0.013 0.000 2.758 100 N HA -0.123 4.617 4.740 0.000 0.000 0.248 100 N C -0.365 175.141 175.510 -0.007 0.000 1.076 100 N CA 0.521 53.564 53.050 -0.012 0.000 0.696 100 N CB -1.355 37.123 38.487 -0.015 0.000 0.979 100 N HN 0.534 nan 8.380 nan 0.000 0.550 101 L N 0.401 121.622 121.223 -0.003 0.000 2.473 101 L HA 0.229 4.569 4.340 0.000 0.000 0.268 101 L C -1.366 175.504 176.870 -0.000 0.000 1.215 101 L CA -1.170 53.670 54.840 -0.000 0.000 0.823 101 L CB -0.171 41.891 42.059 0.005 0.000 1.099 101 L HN -0.001 nan 8.230 nan 0.000 0.483 102 P HA 0.042 nan 4.420 nan 0.000 0.268 102 P C -2.415 174.886 177.300 0.002 0.000 1.208 102 P CA -0.833 62.267 63.100 -0.000 0.000 0.777 102 P CB -0.365 31.335 31.700 -0.000 0.000 0.875 103 P HA -0.115 nan 4.420 nan 0.000 0.266 103 P C 0.132 177.434 177.300 0.003 0.000 1.193 103 P CA 0.570 63.671 63.100 0.002 0.000 0.770 103 P CB 0.076 31.776 31.700 0.000 0.000 0.836 104 N N -0.562 118.141 118.700 0.004 0.000 2.776 104 N HA -0.136 4.604 4.740 0.000 0.000 0.249 104 N C -0.679 174.834 175.510 0.006 0.000 1.111 104 N CA 1.055 54.108 53.050 0.005 0.000 0.711 104 N CB -0.731 37.758 38.487 0.003 0.000 1.065 104 N HN 0.528 nan 8.380 nan 0.000 0.556 105 E N -0.249 119.955 120.200 0.007 0.000 2.222 105 E HA 0.274 4.624 4.350 0.000 0.000 0.267 105 E C -0.414 176.194 176.600 0.014 0.000 0.884 105 E CA -0.442 55.964 56.400 0.009 0.000 0.764 105 E CB 1.804 31.508 29.700 0.008 0.000 1.169 105 E HN 0.114 nan 8.360 nan 0.000 0.413 106 S N 2.066 117.776 115.700 0.017 0.000 2.422 106 S HA 0.076 4.546 4.470 0.000 0.000 0.283 106 S C 0.718 175.338 174.600 0.033 0.000 1.163 106 S CA -0.285 57.929 58.200 0.024 0.000 1.054 106 S CB 0.271 63.485 63.200 0.025 0.000 0.967 106 S HN 0.308 nan 8.310 nan 0.000 0.499 107 E N 4.110 124.336 120.200 0.043 0.000 2.204 107 E HA -0.070 4.280 4.350 0.000 0.000 0.194 107 E C 1.388 178.039 176.600 0.086 0.000 0.989 107 E CA 1.013 57.450 56.400 0.061 0.000 0.824 107 E CB -0.134 29.613 29.700 0.079 0.000 0.756 107 E HN 0.715 nan 8.360 nan 0.000 0.477 108 I N 1.195 121.823 120.570 0.097 0.000 2.142 108 I HA -0.253 3.917 4.170 0.000 0.000 0.240 108 I C 2.100 178.256 176.117 0.065 0.000 1.078 108 I CA 1.428 62.795 61.300 0.112 0.000 1.343 108 I CB -0.287 37.772 38.000 0.099 0.000 1.046 108 I HN 0.030 nan 8.210 nan 0.000 0.405 109 E N 0.175 120.402 120.200 0.044 0.000 2.106 109 E HA -0.165 4.185 4.350 0.000 0.000 0.192 109 E C 2.216 178.830 176.600 0.022 0.000 0.984 109 E CA 0.781 57.197 56.400 0.028 0.000 0.806 109 E CB -0.642 29.070 29.700 0.021 0.000 0.750 109 E HN 0.352 nan 8.360 nan 0.000 0.458 110 L N 1.042 122.280 121.223 0.024 0.000 2.042 110 L HA -0.104 4.236 4.340 0.000 0.000 0.210 110 L C 1.866 178.744 176.870 0.013 0.000 1.076 110 L CA 2.274 57.124 54.840 0.017 0.000 0.749 110 L CB -1.018 41.051 42.059 0.017 0.000 0.893 110 L HN 0.002 nan 8.230 nan 0.000 0.432 111 A N -0.733 122.100 122.820 0.022 0.000 2.238 111 A HA 0.008 4.328 4.320 0.000 0.000 0.208 111 A C 1.141 178.727 177.584 0.004 0.000 1.177 111 A CA 0.374 52.416 52.037 0.009 0.000 0.804 111 A CB -0.357 18.650 19.000 0.011 0.000 0.823 111 A HN 0.601 nan 8.150 nan 0.000 0.482 112 K N -1.488 118.917 120.400 0.009 0.000 3.230 112 K HA -0.159 4.161 4.320 0.000 0.000 0.285 112 K C -0.464 176.138 176.600 0.003 0.000 1.196 112 K CA 0.606 56.895 56.287 0.003 0.000 0.838 112 K CB -2.168 30.330 32.500 -0.003 0.000 1.262 112 K HN 0.527 nan 8.250 nan 0.000 0.492 113 L N 0.244 121.475 121.223 0.014 0.000 2.431 113 L HA 0.331 4.671 4.340 0.000 0.000 0.260 113 L C 0.702 177.578 176.870 0.010 0.000 1.098 113 L CA -0.483 54.363 54.840 0.010 0.000 0.800 113 L CB 1.397 43.480 42.059 0.040 0.000 1.210 113 L HN -0.047 nan 8.230 nan 0.000 0.465 114 T N 1.400 115.951 114.554 -0.005 0.000 2.833 114 T HA 0.349 4.699 4.350 0.000 0.000 0.297 114 T C -2.533 172.168 174.700 0.002 0.000 1.015 114 T CA -1.290 60.807 62.100 -0.005 0.000 0.963 114 T CB 1.523 70.379 68.868 -0.021 0.000 0.955 114 T HN 0.226 nan 8.240 nan 0.000 0.449 115 P HA 0.325 nan 4.420 nan 0.000 0.268 115 P C -0.664 176.640 177.300 0.006 0.000 1.205 115 P CA -0.372 62.740 63.100 0.020 0.000 0.771 115 P CB 0.618 32.330 31.700 0.020 0.000 0.858 116 I N 1.430 122.004 120.570 0.007 0.000 2.534 116 I HA 0.210 4.380 4.170 0.000 0.000 0.288 116 I C -0.248 175.853 176.117 -0.027 0.000 1.077 116 I CA -0.916 60.372 61.300 -0.020 0.000 1.051 116 I CB 1.459 39.433 38.000 -0.043 0.000 1.234 116 I HN 0.120 nan 8.210 nan 0.000 0.425 117 E N 4.619 124.803 120.200 -0.026 0.000 2.413 117 E HA 0.147 4.497 4.350 0.000 0.000 0.263 117 E C -0.354 176.222 176.600 -0.040 0.000 1.015 117 E CA 0.125 56.513 56.400 -0.021 0.000 0.916 117 E CB 0.988 30.681 29.700 -0.011 0.000 0.947 117 E HN 0.498 nan 8.360 nan 0.000 0.440 118 S N 1.808 117.494 115.700 -0.023 0.000 2.632 118 S HA 0.102 4.572 4.470 0.000 0.000 0.271 118 S C 1.209 175.823 174.600 0.023 0.000 1.260 118 S CA -0.592 57.604 58.200 -0.008 0.000 1.010 118 S CB 0.963 64.161 63.200 -0.003 0.000 0.965 118 S HN 0.409 nan 8.310 nan 0.000 0.534 119 E N 0.550 120.793 120.200 0.072 0.000 2.140 119 E HA -0.022 4.328 4.350 0.000 0.000 0.191 119 E C 1.329 177.942 176.600 0.023 0.000 0.973 119 E CA 0.559 56.994 56.400 0.058 0.000 0.829 119 E CB 0.116 29.873 29.700 0.095 0.000 0.781 119 E HN 0.359 nan 8.360 nan 0.000 0.466 120 V N 1.566 121.487 119.914 0.011 0.000 2.690 120 V HA 0.096 4.216 4.120 0.000 0.000 0.240 120 V C 1.217 177.298 176.094 -0.022 0.000 1.078 120 V CA 0.319 62.611 62.300 -0.015 0.000 1.102 120 V CB 0.023 31.823 31.823 -0.038 0.000 0.800 120 V HN 0.178 nan 8.190 nan 0.000 0.479 121 I N -2.318 118.235 120.570 -0.027 0.000 3.062 121 I HA 0.447 4.617 4.170 0.000 0.000 0.318 121 I C 0.959 177.067 176.117 -0.015 0.000 1.026 121 I CA -0.176 61.105 61.300 -0.032 0.000 1.096 121 I CB 1.584 39.548 38.000 -0.060 0.000 1.348 121 I HN -0.127 nan 8.210 nan 0.000 0.543 122 S N 1.087 116.781 115.700 -0.010 0.000 2.535 122 S HA 0.200 4.670 4.470 0.000 0.000 0.214 122 S C 0.482 175.085 174.600 0.004 0.000 0.980 122 S CA -0.298 57.901 58.200 -0.001 0.000 0.907 122 S CB 0.102 63.303 63.200 0.001 0.000 0.790 122 S HN 0.420 nan 8.310 nan 0.000 0.510 123 V N 4.932 124.849 119.914 0.005 0.000 2.470 123 V HA 0.206 4.326 4.120 0.000 0.000 0.276 123 V C -2.327 173.777 176.094 0.016 0.000 1.040 123 V CA -1.792 60.519 62.300 0.018 0.000 1.008 123 V CB 0.461 32.303 31.823 0.032 0.000 0.990 123 V HN 0.127 nan 8.190 nan 0.000 0.477 124 P HA 0.290 nan 4.420 nan 0.000 0.272 124 P C 0.299 177.643 177.300 0.074 0.000 1.230 124 P CA 0.164 63.282 63.100 0.030 0.000 0.788 124 P CB 0.798 32.516 31.700 0.030 0.000 0.949 125 G N -0.035 108.825 108.800 0.100 0.000 2.828 125 G HA2 0.592 4.552 3.960 0.000 0.000 0.244 125 G HA3 0.592 4.552 3.960 0.000 0.000 0.244 125 G C -0.777 174.258 174.900 0.225 0.000 1.365 125 G CA -0.619 44.668 45.100 0.311 0.000 1.041 125 G HN 0.485 nan 8.290 nan 0.000 0.560 126 V N -2.095 117.974 119.914 0.257 0.000 2.628 126 V HA 0.572 4.692 4.120 0.000 0.000 0.306 126 V C 1.090 177.179 176.094 -0.008 0.000 1.045 126 V CA -0.707 61.610 62.300 0.029 0.000 0.905 126 V CB 1.776 33.572 31.823 -0.046 0.000 0.997 126 V HN 0.828 nan 8.190 nan 0.000 0.436 127 K N 1.459 121.830 120.400 -0.049 0.000 2.211 127 K HA -0.111 4.209 4.320 0.000 0.000 0.203 127 K C 1.579 178.095 176.600 -0.140 0.000 1.050 127 K CA 1.896 58.142 56.287 -0.069 0.000 0.945 127 K CB 0.170 32.639 32.500 -0.053 0.000 0.732 127 K HN 0.908 nan 8.250 nan 0.000 0.451 128 E N 0.738 120.789 120.200 -0.248 0.000 2.204 128 E HA -0.049 4.301 4.350 0.000 0.000 0.195 128 E C 0.269 176.449 176.600 -0.699 0.000 0.990 128 E CA 0.791 56.938 56.400 -0.422 0.000 0.821 128 E CB -0.089 29.327 29.700 -0.474 0.000 0.750 128 E HN 0.371 nan 8.360 nan 0.000 0.477 129 A N 0.893 123.317 122.820 -0.660 0.000 2.462 129 A HA 0.092 4.412 4.320 0.000 0.000 0.243 129 A C 0.760 178.295 177.584 -0.083 0.000 1.076 129 A CA -0.241 51.550 52.037 -0.410 0.000 0.773 129 A CB 0.270 19.328 19.000 0.097 0.000 1.010 129 A HN 0.050 nan 8.150 nan 0.000 0.493 130 N N -0.071 118.651 118.700 0.036 0.000 2.392 130 N HA 0.194 4.934 4.740 0.000 0.000 0.177 130 N C -0.373 175.203 175.510 0.111 0.000 1.066 130 N CA 0.765 53.862 53.050 0.079 0.000 0.895 130 N CB 0.030 38.574 38.487 0.094 0.000 0.988 130 N HN 0.661 nan 8.380 nan 0.000 0.457 131 I N 0.967 121.638 120.570 0.169 0.000 2.534 131 I HA 0.350 4.520 4.170 0.000 0.000 0.288 131 I C -0.326 175.930 176.117 0.231 0.000 1.077 131 I CA -0.815 60.605 61.300 0.200 0.000 1.051 131 I CB 2.291 40.413 38.000 0.204 0.000 1.234 131 I HN -0.061 nan 8.210 nan 0.000 0.425 135 C N 1.979 120.997 119.300 -0.469 0.000 2.561 135 C HA 0.741 5.201 4.460 0.000 0.000 0.319 135 C C 0.105 174.753 174.990 -0.570 0.000 1.198 135 C CA -0.750 57.888 59.018 -0.633 0.000 1.665 135 C CB 1.048 28.105 27.740 -1.140 0.000 2.258 135 C HN 0.567 nan 8.230 nan 0.000 0.493 136 V N 1.506 121.200 119.914 -0.366 0.000 2.732 136 V HA 0.691 4.811 4.120 0.000 0.000 0.310 136 V C -0.487 175.542 176.094 -0.108 0.000 1.053 136 V CA -0.754 61.424 62.300 -0.203 0.000 0.957 136 V CB 1.437 33.198 31.823 -0.105 0.000 1.018 136 V HN 0.695 nan 8.190 nan 0.000 0.452 137 L N 2.838 124.098 121.223 0.063 0.000 2.315 137 L HA 0.401 4.741 4.340 0.000 0.000 0.283 137 L C 1.302 178.228 176.870 0.093 0.000 1.089 137 L CA 0.707 55.670 54.840 0.205 0.000 0.833 137 L CB 0.462 42.662 42.059 0.236 0.000 1.170 137 L HN 0.980 nan 8.230 nan 0.000 0.442 138 E N 5.475 125.726 120.200 0.085 0.000 2.060 138 E HA -0.031 4.319 4.350 0.000 0.000 0.189 138 E C -0.039 176.588 176.600 0.046 0.000 0.974 138 E CA 0.670 57.099 56.400 0.047 0.000 0.808 138 E CB 0.418 30.141 29.700 0.038 0.000 0.768 138 E HN 0.785 nan 8.360 nan 0.000 0.453 139 R N -1.530 119.004 120.500 0.057 0.000 2.664 139 R HA 0.655 4.995 4.340 0.000 0.000 0.266 139 R C -1.613 174.706 176.300 0.031 0.000 1.046 139 R CA -0.513 55.609 56.100 0.037 0.000 0.885 139 R CB 1.033 31.348 30.300 0.026 0.000 1.254 139 R HN -0.014 nan 8.270 nan 0.000 0.465 140 A N 2.989 125.815 122.820 0.011 0.000 2.318 140 A HA 0.674 4.994 4.320 0.000 0.000 0.317 140 A C -0.617 176.963 177.584 -0.007 0.000 1.159 140 A CA -0.952 51.078 52.037 -0.012 0.000 0.799 140 A CB 0.693 19.674 19.000 -0.032 0.000 1.194 140 A HN 0.632 nan 8.150 nan 0.000 0.479 141 I N 3.931 124.497 120.570 -0.006 0.000 2.390 141 I HA 0.301 4.471 4.170 0.000 0.000 0.283 141 I C -2.492 173.624 176.117 -0.001 0.000 1.016 141 I CA -2.092 59.209 61.300 0.001 0.000 1.151 141 I CB 1.963 39.969 38.000 0.009 0.000 1.293 141 I HN 0.352 nan 8.210 nan 0.000 0.458 142 P HA 0.368 nan 4.420 nan 0.000 0.276 142 P C -0.845 176.460 177.300 0.007 0.000 1.230 142 P CA 0.014 63.114 63.100 -0.001 0.000 0.776 142 P CB 0.760 32.459 31.700 -0.002 0.000 0.888 143 L N 1.930 123.160 121.223 0.013 0.000 2.415 143 L HA 0.737 5.077 4.340 0.000 0.000 0.256 143 L C 0.721 177.605 176.870 0.023 0.000 1.010 143 L CA -0.684 54.166 54.840 0.018 0.000 0.826 143 L CB 2.042 44.115 42.059 0.023 0.000 1.405 143 L HN 0.668 nan 8.230 nan 0.000 0.410 144 G N 0.594 109.407 108.800 0.022 0.000 2.698 144 G HA2 0.249 4.209 3.960 0.000 0.000 0.233 144 G HA3 0.249 4.209 3.960 0.000 0.000 0.233 144 G C 0.391 175.304 174.900 0.021 0.000 1.352 144 G CA -0.242 44.873 45.100 0.025 0.000 0.879 144 G HN 1.710 nan 8.290 nan 0.000 0.567 145 G N -2.003 106.811 108.800 0.023 0.000 2.574 145 G HA2 0.313 4.273 3.960 0.000 0.000 0.286 145 G HA3 0.313 4.273 3.960 0.000 0.000 0.286 145 G C 0.866 175.774 174.900 0.013 0.000 1.212 145 G CA 2.254 47.365 45.100 0.018 0.000 0.979 145 G HN 3.045 nan 8.290 nan 0.000 0.557 146 T N -2.493 112.067 114.554 0.010 0.000 2.942 146 T HA 0.704 5.054 4.350 0.000 0.000 0.289 146 T C 0.759 175.463 174.700 0.006 0.000 1.044 146 T CA 0.333 62.437 62.100 0.007 0.000 1.023 146 T CB 2.096 70.968 68.868 0.006 0.000 1.123 146 T HN 0.501 nan 8.240 nan 0.000 0.512 147 E N 0.836 121.040 120.200 0.005 0.000 2.515 147 E HA -0.071 4.279 4.350 0.000 0.000 0.201 147 E C 0.791 177.392 176.600 0.003 0.000 1.071 147 E CA 0.769 57.172 56.400 0.004 0.000 0.880 147 E CB 0.040 29.742 29.700 0.004 0.000 0.828 147 E HN 0.819 nan 8.360 nan 0.000 0.540 148 D N -1.689 118.712 120.400 0.003 0.000 2.486 148 D HA -0.019 4.621 4.640 0.000 0.000 0.243 148 D C 0.220 176.521 176.300 0.002 0.000 1.146 148 D CA -0.072 53.929 54.000 0.002 0.000 0.821 148 D CB 0.242 41.043 40.800 0.001 0.000 1.201 148 D HN -0.132 nan 8.370 nan 0.000 0.525 149 S N 1.415 117.116 115.700 0.003 0.000 2.279 149 S HA 0.468 4.938 4.470 0.000 0.000 0.176 149 S C -2.813 171.790 174.600 0.005 0.000 1.554 149 S CA -1.026 57.175 58.200 0.003 0.000 1.242 149 S CB 0.860 64.061 63.200 0.002 0.000 1.163 149 S HN -0.155 nan 8.310 nan 0.000 0.449 150 P HA 0.155 nan 4.420 nan 0.000 0.268 150 P C 0.332 177.640 177.300 0.013 0.000 1.208 150 P CA 0.018 63.123 63.100 0.009 0.000 0.777 150 P CB 0.623 32.327 31.700 0.006 0.000 0.875 151 A N 1.382 124.215 122.820 0.022 0.000 2.030 151 A HA 0.144 4.464 4.320 0.000 0.000 0.215 151 A C 0.886 178.493 177.584 0.037 0.000 1.164 151 A CA 1.378 53.434 52.037 0.032 0.000 0.697 151 A CB -0.719 18.309 19.000 0.047 0.000 0.827 151 A HN 0.754 nan 8.150 nan 0.000 0.457 152 C N -3.009 116.311 119.300 0.032 0.000 3.295 152 C HA 0.695 5.155 4.460 0.000 0.000 0.341 152 C C -2.071 172.923 174.990 0.007 0.000 1.418 152 C CA -1.230 57.806 59.018 0.030 0.000 1.240 152 C CB 1.043 28.826 27.740 0.071 0.000 1.562 152 C HN 0.288 nan 8.230 nan 0.000 0.457 153 D N 1.423 121.813 120.400 -0.017 0.000 2.593 153 D HA 0.443 5.083 4.640 0.000 0.000 0.251 153 D C -1.261 175.013 176.300 -0.043 0.000 1.140 153 D CA -0.044 53.935 54.000 -0.035 0.000 0.855 153 D CB 2.247 43.008 40.800 -0.065 0.000 1.267 153 D HN 0.599 nan 8.370 nan 0.000 0.532 154 L N 3.585 124.798 121.223 -0.016 0.000 2.261 154 L HA 0.295 4.635 4.340 0.000 0.000 0.289 154 L C -0.889 175.967 176.870 -0.024 0.000 1.059 154 L CA -0.219 54.619 54.840 -0.004 0.000 0.816 154 L CB 0.381 42.455 42.059 0.025 0.000 1.191 154 L HN 0.262 nan 8.230 nan 0.000 0.431 155 L N 6.306 127.492 121.223 -0.061 0.000 2.265 155 L HA 0.395 4.735 4.340 0.000 0.000 0.288 155 L C -0.404 176.494 176.870 0.047 0.000 1.058 155 L CA -0.521 54.276 54.840 -0.072 0.000 0.809 155 L CB 1.039 42.930 42.059 -0.279 0.000 1.179 155 L HN 0.422 nan 8.230 nan 0.000 0.429 156 I N 3.173 123.798 120.570 0.091 0.000 2.312 156 I HA 0.376 4.546 4.170 0.000 0.000 0.290 156 I C 0.682 176.919 176.117 0.199 0.000 1.008 156 I CA -0.125 61.252 61.300 0.128 0.000 1.226 156 I CB 1.073 39.120 38.000 0.078 0.000 1.371 156 I HN 0.557 nan 8.210 nan 0.000 0.468 157 G N 6.029 114.978 108.800 0.248 0.000 2.416 157 G HA2 0.571 4.531 3.960 0.000 0.000 0.329 157 G HA3 0.571 4.531 3.960 0.000 0.000 0.329 157 G C -0.518 174.386 174.900 0.006 0.000 1.173 157 G CA -0.742 44.462 45.100 0.174 0.000 0.929 157 G HN 0.574 nan 8.290 nan 0.000 0.475 158 R N 2.343 122.795 120.500 -0.080 0.000 2.255 158 R HA 0.435 4.775 4.340 0.000 0.000 0.326 158 R C -0.578 175.609 176.300 -0.189 0.000 0.986 158 R CA -0.522 55.521 56.100 -0.096 0.000 0.847 158 R CB 1.232 31.491 30.300 -0.067 0.000 1.111 158 R HN 0.283 nan 8.270 nan 0.000 0.452 159 V N 6.432 126.219 119.914 -0.212 0.000 2.479 159 V HA -0.003 4.117 4.120 0.000 0.000 0.281 159 V C 1.231 177.136 176.094 -0.315 0.000 1.031 159 V CA 0.042 62.126 62.300 -0.360 0.000 1.038 159 V CB 1.163 32.630 31.823 -0.594 0.000 0.981 159 V HN 0.795 nan 8.190 nan 0.000 0.478 160 V N 2.063 121.801 119.914 -0.293 0.000 3.643 160 V HA 0.519 4.639 4.120 0.000 0.000 0.280 160 V C 0.529 176.502 176.094 -0.202 0.000 1.351 160 V CA 0.065 62.244 62.300 -0.201 0.000 1.073 160 V CB 0.006 31.741 31.823 -0.147 0.000 0.863 160 V HN 0.738 nan 8.190 nan 0.000 0.436 161 R N -0.067 120.256 120.500 -0.295 0.000 2.572 161 R HA 0.533 4.873 4.340 0.000 0.000 0.273 161 R C -1.865 174.211 176.300 -0.373 0.000 1.168 161 R CA -0.526 55.408 56.100 -0.277 0.000 1.021 161 R CB 0.882 31.059 30.300 -0.205 0.000 1.249 161 R HN 0.190 nan 8.270 nan 0.000 0.423 162 F N 3.690 123.492 119.950 -0.246 0.000 2.385 162 F HA 0.462 4.989 4.527 -0.000 0.000 0.336 162 F C 0.573 176.143 175.800 -0.384 0.000 1.100 162 F CA 0.034 57.922 58.000 -0.187 0.000 1.116 162 F CB 1.229 40.180 39.000 -0.082 0.000 1.166 162 F HN 0.295 nan 8.300 nan 0.000 0.511 163 H N 2.600 121.781 119.070 0.185 0.000 2.658 163 H HA 0.568 5.124 4.556 0.000 0.000 0.337 163 H C -1.165 174.224 175.328 0.101 0.000 1.009 163 H CA -0.567 55.538 56.048 0.095 0.000 1.231 163 H CB 1.824 31.617 29.762 0.052 0.000 1.508 163 H HN 0.301 nan 8.280 nan 0.000 0.517 164 V N 1.940 121.938 119.914 0.140 0.000 2.577 164 V HA 0.376 4.496 4.120 0.000 0.000 0.303 164 V C 0.371 176.489 176.094 0.041 0.000 1.042 164 V CA -1.093 61.265 62.300 0.096 0.000 0.872 164 V CB 1.703 33.582 31.823 0.093 0.000 0.998 164 V HN 0.939 nan 8.190 nan 0.000 0.423 165 A N 2.517 125.345 122.820 0.014 0.000 2.546 165 A HA 0.180 4.500 4.320 0.000 0.000 0.243 165 A C 1.316 178.858 177.584 -0.069 0.000 1.063 165 A CA 0.535 52.552 52.037 -0.033 0.000 0.757 165 A CB -0.016 18.912 19.000 -0.120 0.000 0.991 165 A HN 1.093 nan 8.150 nan 0.000 0.503 166 E N 1.839 122.050 120.200 0.019 0.000 2.097 166 E HA -0.283 4.067 4.350 0.000 0.000 0.196 166 E C 1.637 178.284 176.600 0.079 0.000 1.000 166 E CA 1.884 58.309 56.400 0.041 0.000 0.804 166 E CB -0.228 29.508 29.700 0.060 0.000 0.740 166 E HN 0.968 nan 8.360 nan 0.000 0.454 167 H N -0.018 119.105 119.070 0.088 0.000 2.521 167 H HA -0.075 4.481 4.556 0.000 0.000 0.286 167 H C 1.769 177.178 175.328 0.135 0.000 1.034 167 H CA 0.998 57.104 56.048 0.098 0.000 1.278 167 H CB -0.189 29.619 29.762 0.077 0.000 1.386 167 H HN 0.308 nan 8.280 nan 0.000 0.567 168 L N -0.512 120.532 121.223 -0.298 0.000 2.529 168 L HA 0.096 4.436 4.340 0.000 0.000 0.223 168 L C 0.268 177.173 176.870 0.058 0.000 1.113 168 L CA -0.102 54.674 54.840 -0.107 0.000 0.861 168 L CB 0.035 41.978 42.059 -0.192 0.000 1.012 168 L HN 0.130 nan 8.230 nan 0.000 0.461 169 Y N 1.147 121.415 120.300 -0.054 0.000 2.328 169 Y HA 0.429 4.979 4.550 0.000 0.000 0.337 169 Y C -0.407 175.478 175.900 -0.024 0.000 1.008 169 Y CA -0.625 57.451 58.100 -0.040 0.000 1.129 169 Y CB 1.214 39.644 38.460 -0.049 0.000 1.185 169 Y HN -0.090 nan 8.280 nan 0.000 0.476 170 E N 5.232 125.250 120.200 -0.303 0.000 2.317 170 E HA 0.284 4.634 4.350 0.000 0.000 0.270 170 E C -1.112 175.304 176.600 -0.306 0.000 0.899 170 E CA -0.626 55.671 56.400 -0.173 0.000 0.814 170 E CB 0.729 30.371 29.700 -0.097 0.000 1.296 170 E HN 0.595 nan 8.360 nan 0.000 0.404 171 K N 3.075 123.360 120.400 -0.193 0.000 3.035 171 K HA -0.276 4.044 4.320 0.000 0.000 0.262 171 K C 0.659 177.086 176.600 -0.288 0.000 1.024 171 K CA 0.800 56.995 56.287 -0.153 0.000 0.748 171 K CB -1.623 30.815 32.500 -0.104 0.000 1.247 171 K HN 1.047 nan 8.250 nan 0.000 0.482 172 G N -0.422 107.986 108.800 -0.652 0.000 2.176 172 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 172 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 172 G C 0.055 174.612 174.900 -0.572 0.000 0.979 172 G CA 0.580 45.332 45.100 -0.580 0.000 0.641 172 G HN 0.375 nan 8.290 nan 0.000 0.530 173 R N -0.482 119.673 120.500 -0.575 0.000 2.828 173 R HA 0.735 5.075 4.340 0.000 0.000 0.264 173 R C -0.312 175.794 176.300 -0.323 0.000 1.022 173 R CA -1.018 54.875 56.100 -0.345 0.000 1.021 173 R CB 1.213 31.384 30.300 -0.215 0.000 1.163 173 R HN 0.109 nan 8.270 nan 0.000 0.494 174 I N 1.747 122.223 120.570 -0.157 0.000 2.377 174 I HA 0.118 4.288 4.170 0.000 0.000 0.293 174 I C 0.029 176.164 176.117 0.029 0.000 0.987 174 I CA -0.796 60.470 61.300 -0.057 0.000 1.185 174 I CB 1.140 39.126 38.000 -0.023 0.000 1.341 174 I HN 0.520 nan 8.210 nan 0.000 0.455 175 H N 6.247 125.284 119.070 -0.054 0.000 3.160 175 H HA 0.298 4.854 4.556 -0.000 0.000 0.257 175 H C 0.876 176.202 175.328 -0.004 0.000 1.140 175 H CA -0.103 55.931 56.048 -0.024 0.000 1.492 175 H CB 0.835 30.597 29.762 -0.001 0.000 1.529 175 H HN 0.724 nan 8.280 nan 0.000 0.490 176 A N 5.018 127.900 122.820 0.104 0.000 1.908 176 A HA -0.150 4.170 4.320 0.000 0.000 0.218 176 A C 2.132 179.647 177.584 -0.115 0.000 1.181 176 A CA 1.450 53.485 52.037 -0.003 0.000 0.627 176 A CB -0.081 18.933 19.000 0.023 0.000 0.818 176 A HN 0.736 nan 8.150 nan 0.000 0.445 177 E N -0.448 119.629 120.200 -0.205 0.000 2.150 177 E HA -0.109 4.241 4.350 0.000 0.000 0.193 177 E C 2.086 178.409 176.600 -0.462 0.000 0.985 177 E CA 1.099 57.337 56.400 -0.269 0.000 0.814 177 E CB -0.654 29.009 29.700 -0.062 0.000 0.752 177 E HN 0.601 nan 8.360 nan 0.000 0.466 178 G N 1.247 109.471 108.800 -0.961 0.000 2.430 178 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 178 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 178 G C 1.614 176.441 174.900 -0.122 0.000 1.146 178 G CA 0.337 45.175 45.100 -0.437 0.000 0.793 178 G HN 0.199 nan 8.290 nan 0.000 0.537 179 L N 0.201 121.351 121.223 -0.122 0.000 2.056 179 L HA 0.166 4.506 4.340 0.000 0.000 0.207 179 L C 1.205 178.083 176.870 0.013 0.000 1.078 179 L CA 1.358 56.192 54.840 -0.010 0.000 0.749 179 L CB -0.373 41.689 42.059 0.005 0.000 0.901 179 L HN 0.273 nan 8.230 nan 0.000 0.433 180 K N -0.133 120.255 120.400 -0.021 0.000 3.393 180 K HA -0.137 4.183 4.320 0.000 0.000 0.272 180 K C -2.224 174.386 176.600 0.016 0.000 1.004 180 K CA 0.411 56.695 56.287 -0.005 0.000 0.764 180 K CB -1.847 30.651 32.500 -0.004 0.000 1.373 180 K HN 0.402 nan 8.250 nan 0.000 0.458 181 P HA 0.065 nan 4.420 nan 0.000 0.272 181 P C 0.014 177.332 177.300 0.030 0.000 1.223 181 P CA -0.090 63.041 63.100 0.051 0.000 0.784 181 P CB 0.484 32.227 31.700 0.071 0.000 0.923 182 I N -1.155 119.425 120.570 0.018 0.000 2.607 182 I HA 0.666 4.836 4.170 0.000 0.000 0.305 182 I C -0.277 175.897 176.117 0.095 0.000 0.995 182 I CA -0.539 60.764 61.300 0.006 0.000 1.148 182 I CB 1.865 39.783 38.000 -0.136 0.000 1.323 182 I HN 0.094 nan 8.210 nan 0.000 0.461 183 S N 2.453 118.241 115.700 0.146 0.000 2.634 183 S HA 0.739 5.209 4.470 0.000 0.000 0.296 183 S C -0.702 174.054 174.600 0.260 0.000 1.104 183 S CA -0.800 57.512 58.200 0.187 0.000 0.920 183 S CB 1.698 64.978 63.200 0.132 0.000 1.111 183 S HN 0.696 nan 8.310 nan 0.000 0.493 184 R N 1.079 121.697 120.500 0.197 0.000 2.407 184 R HA 0.717 5.057 4.340 0.000 0.000 0.303 184 R C -0.778 175.546 176.300 0.041 0.000 0.981 184 R CA -0.310 55.849 56.100 0.099 0.000 0.905 184 R CB 0.224 30.567 30.300 0.071 0.000 1.099 184 R HN 0.672 nan 8.270 nan 0.000 0.459 185 L N 1.439 122.647 121.223 -0.025 0.000 2.798 185 L HA 0.755 5.095 4.340 0.000 0.000 0.230 185 L C 0.203 177.023 176.870 -0.084 0.000 1.868 185 L CA -1.540 53.281 54.840 -0.032 0.000 2.126 185 L CB 0.156 42.207 42.059 -0.015 0.000 2.569 185 L HN 0.675 nan 8.230 nan 0.000 0.592 186 A N -0.832 121.935 122.820 -0.090 0.000 2.286 186 A HA 0.609 4.929 4.320 0.000 0.000 0.286 186 A C 0.472 177.972 177.584 -0.141 0.000 1.097 186 A CA 0.410 52.372 52.037 -0.126 0.000 0.821 186 A CB 0.156 19.093 19.000 -0.105 0.000 1.076 186 A HN 0.951 nan 8.150 nan 0.000 0.490 187 G N 0.214 108.910 108.800 -0.174 0.000 2.547 187 G HA2 -0.223 3.737 3.960 0.000 0.000 0.271 187 G HA3 -0.223 3.737 3.960 0.000 0.000 0.271 187 G C 0.166 174.815 174.900 -0.418 0.000 1.209 187 G CA 0.384 45.341 45.100 -0.238 0.000 0.959 187 G HN 1.171 nan 8.290 nan 0.000 0.563 188 H N 2.135 121.159 119.070 -0.077 0.000 2.577 188 H HA 0.228 4.784 4.556 0.000 0.000 0.306 188 H C 0.521 175.732 175.328 -0.194 0.000 1.109 188 H CA -0.129 55.826 56.048 -0.154 0.000 1.063 188 H CB -0.582 29.123 29.762 -0.096 0.000 1.535 188 H HN 0.268 nan 8.280 nan 0.000 0.532 189 N N 1.090 119.715 118.700 -0.125 0.000 2.455 189 N HA 0.118 4.858 4.740 0.000 0.000 0.280 189 N C -0.424 175.002 175.510 -0.140 0.000 1.055 189 N CA -0.008 52.998 53.050 -0.074 0.000 0.961 189 N CB 1.303 39.772 38.487 -0.030 0.000 1.121 189 N HN 0.187 nan 8.380 nan 0.000 0.476 190 Y N 0.124 120.442 120.300 0.030 0.000 2.650 190 Y HA 0.671 5.221 4.550 -0.000 0.000 0.331 190 Y C 0.081 175.993 175.900 0.021 0.000 1.082 190 Y CA -0.958 57.157 58.100 0.025 0.000 1.171 190 Y CB 1.560 40.029 38.460 0.015 0.000 1.326 190 Y HN 0.519 nan 8.280 nan 0.000 0.513 191 A N 1.199 124.153 122.820 0.223 0.000 2.455 191 A HA 0.613 4.933 4.320 0.000 0.000 0.300 191 A C -1.111 176.525 177.584 0.088 0.000 1.040 191 A CA -1.105 51.006 52.037 0.123 0.000 0.697 191 A CB 1.212 20.267 19.000 0.092 0.000 1.265 191 A HN 0.713 nan 8.150 nan 0.000 0.407 192 K N 0.375 120.808 120.400 0.055 0.000 2.132 192 K HA 0.356 4.676 4.320 0.000 0.000 0.240 192 K C -0.178 176.445 176.600 0.039 0.000 1.036 192 K CA -0.605 55.701 56.287 0.031 0.000 0.888 192 K CB 0.432 32.943 32.500 0.019 0.000 1.071 192 K HN 0.525 nan 8.250 nan 0.000 0.502 193 L N 1.393 122.634 121.223 0.030 0.000 2.455 193 L HA 0.131 4.471 4.340 0.000 0.000 0.272 193 L C 0.375 177.268 176.870 0.037 0.000 1.174 193 L CA 0.726 55.585 54.840 0.032 0.000 0.869 193 L CB 0.356 42.427 42.059 0.020 0.000 1.130 193 L HN 0.682 nan 8.230 nan 0.000 0.474 194 G N 3.466 112.294 108.800 0.047 0.000 2.588 194 G HA2 0.157 4.117 3.960 0.000 0.000 0.281 194 G HA3 0.157 4.117 3.960 0.000 0.000 0.281 194 G C -0.621 174.321 174.900 0.069 0.000 1.236 194 G CA -0.637 44.499 45.100 0.060 0.000 0.969 194 G HN 0.765 nan 8.290 nan 0.000 0.504 195 E N -0.224 120.029 120.200 0.088 0.000 2.480 195 E HA 0.016 4.366 4.350 0.000 0.000 0.258 195 E C 0.164 176.856 176.600 0.152 0.000 0.984 195 E CA 0.260 56.724 56.400 0.106 0.000 0.930 195 E CB 0.286 30.049 29.700 0.105 0.000 0.936 195 E HN 0.360 nan 8.360 nan 0.000 0.466 196 Q N 2.942 122.811 119.800 0.114 0.000 2.306 196 Q HA 0.416 4.756 4.340 0.000 0.000 0.241 196 Q C -0.604 175.517 176.000 0.202 0.000 0.948 196 Q CA -0.321 55.529 55.803 0.078 0.000 0.886 196 Q CB 0.940 29.687 28.738 0.015 0.000 1.227 196 Q HN 0.444 nan 8.270 nan 0.000 0.457 197 F N -2.234 117.722 119.950 0.010 0.000 2.668 197 F HA 0.587 5.114 4.527 -0.000 0.000 0.309 197 F C -1.089 174.714 175.800 0.004 0.000 1.117 197 F CA -1.146 56.858 58.000 0.007 0.000 0.951 197 F CB 1.581 40.584 39.000 0.005 0.000 1.323 197 F HN 0.386 nan 8.300 nan 0.000 0.451 198 E N 2.311 122.602 120.200 0.152 0.000 2.212 198 E HA 0.675 5.026 4.350 0.000 0.000 0.268 198 E C -1.638 175.050 176.600 0.146 0.000 0.902 198 E CA -0.746 55.681 56.400 0.045 0.000 0.779 198 E CB 2.198 31.915 29.700 0.028 0.000 1.172 198 E HN 0.801 nan 8.360 nan 0.000 0.409 199 L N 0.000 121.273 121.223 0.083 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.900 54.840 0.100 0.000 0.813 199 L CB 0.000 42.126 42.059 0.111 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502