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 3kiy_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 L N 1.941 123.191 121.223 0.044 0.000 3.080 2 L HA 0.324 4.664 4.340 -0.000 0.000 0.233 2 L C -1.248 175.573 176.870 -0.081 0.000 1.166 2 L CA 0.249 55.133 54.840 0.074 0.000 1.092 2 L CB -0.218 41.902 42.059 0.101 0.000 1.278 2 L HN 0.493 nan 8.230 nan 0.000 0.668 3 M N 0.022 119.546 119.600 -0.127 0.000 2.662 3 M HA 0.859 5.339 4.480 -0.000 0.000 0.310 3 M C -2.522 173.644 176.300 -0.223 0.000 1.204 3 M CA -1.650 53.386 55.300 -0.440 0.000 0.891 3 M CB 1.873 34.056 32.600 -0.694 0.000 1.732 3 M HN 0.093 nan 8.290 nan 0.000 0.467 4 P HA 0.160 nan 4.420 nan 0.000 0.267 4 P C -0.433 176.816 177.300 -0.085 0.000 1.209 4 P CA 0.134 63.196 63.100 -0.063 0.000 0.763 4 P CB 0.582 32.219 31.700 -0.104 0.000 0.816 5 R N 2.215 122.706 120.500 -0.015 0.000 2.241 5 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 5 R C 0.898 177.184 176.300 -0.025 0.000 1.101 5 R CA 0.944 57.032 56.100 -0.021 0.000 0.995 5 R CB -0.090 30.204 30.300 -0.009 0.000 0.870 5 R HN 0.516 nan 8.270 nan 0.000 0.463 6 R N -0.520 119.963 120.500 -0.028 0.000 2.663 6 R HA 0.451 4.791 4.340 -0.000 0.000 0.267 6 R C -1.239 175.041 176.300 -0.033 0.000 1.038 6 R CA -0.615 55.468 56.100 -0.028 0.000 0.886 6 R CB 2.061 32.345 30.300 -0.028 0.000 1.249 6 R HN -0.077 nan 8.270 nan 0.000 0.463 7 M N 1.191 120.770 119.600 -0.034 0.000 2.470 7 M HA 0.348 4.828 4.480 -0.000 0.000 0.285 7 M C 0.384 176.628 176.300 -0.093 0.000 1.213 7 M CA -0.720 54.557 55.300 -0.040 0.000 0.901 7 M CB 2.920 35.526 32.600 0.011 0.000 1.718 7 M HN 0.411 nan 8.290 nan 0.000 0.469 8 K N 0.731 121.022 120.400 -0.182 0.000 2.062 8 K HA 0.038 4.358 4.320 -0.000 0.000 0.205 8 K C -0.476 175.805 176.600 -0.531 0.000 1.051 8 K CA 1.371 57.410 56.287 -0.414 0.000 0.941 8 K CB 0.280 32.418 32.500 -0.603 0.000 0.719 8 K HN 0.451 nan 8.250 nan 0.000 0.440 9 Y N -0.820 119.488 120.300 0.013 0.000 2.485 9 Y HA 0.282 4.832 4.550 -0.000 0.000 0.345 9 Y C 1.049 176.962 175.900 0.022 0.000 0.998 9 Y CA -1.041 57.066 58.100 0.012 0.000 1.059 9 Y CB 1.878 40.341 38.460 0.005 0.000 1.234 9 Y HN -0.249 nan 8.280 nan 0.000 0.461 10 R N 1.029 121.635 120.500 0.177 0.000 2.080 10 R HA 0.147 4.487 4.340 -0.000 0.000 0.222 10 R C -0.419 175.931 176.300 0.083 0.000 1.107 10 R CA 0.938 57.107 56.100 0.114 0.000 0.980 10 R CB 0.314 30.662 30.300 0.080 0.000 0.879 10 R HN 0.560 nan 8.270 nan 0.000 0.439 11 K N 0.902 121.337 120.400 0.059 0.000 2.164 11 K HA 0.178 4.498 4.320 -0.000 0.000 0.258 11 K C -1.078 175.528 176.600 0.009 0.000 0.951 11 K CA -0.643 55.647 56.287 0.004 0.000 0.844 11 K CB 1.991 34.477 32.500 -0.023 0.000 1.099 11 K HN 0.129 nan 8.250 nan 0.000 0.435 12 Q N 1.372 121.163 119.800 -0.015 0.000 2.397 12 Q HA 0.293 4.633 4.340 -0.000 0.000 0.275 12 Q C -0.822 175.161 176.000 -0.029 0.000 1.090 12 Q CA -1.117 54.676 55.803 -0.017 0.000 0.809 12 Q CB 1.641 30.380 28.738 0.001 0.000 1.362 12 Q HN 0.385 nan 8.270 nan 0.000 0.431 13 Q N 0.754 120.542 119.800 -0.020 0.000 2.616 13 Q HA -0.038 4.302 4.340 -0.000 0.000 0.269 13 Q C 0.506 176.527 176.000 0.035 0.000 1.148 13 Q CA 0.457 56.262 55.803 0.003 0.000 1.003 13 Q CB 0.528 29.268 28.738 0.003 0.000 1.322 13 Q HN 0.582 nan 8.270 nan 0.000 0.518 14 R N 0.230 120.788 120.500 0.095 0.000 2.052 14 R HA 0.076 4.416 4.340 -0.000 0.000 0.226 14 R C 0.443 176.884 176.300 0.235 0.000 1.145 14 R CA 0.790 57.024 56.100 0.223 0.000 0.952 14 R CB -0.433 30.029 30.300 0.271 0.000 0.847 14 R HN 0.889 nan 8.270 nan 0.000 0.431 15 G N 1.284 110.180 108.800 0.159 0.000 2.977 15 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.686 15 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.686 15 G C -0.768 174.236 174.900 0.173 0.000 1.088 15 G CA -0.340 44.841 45.100 0.135 0.000 0.845 15 G HN 0.271 nan 8.290 nan 0.000 0.565 16 R N 0.570 121.136 120.500 0.110 0.000 2.652 16 R HA 0.595 4.935 4.340 -0.000 0.000 0.271 16 R C 0.443 176.804 176.300 0.102 0.000 1.129 16 R CA -0.627 55.527 56.100 0.091 0.000 1.200 16 R CB 0.219 30.548 30.300 0.048 0.000 1.146 16 R HN 0.517 nan 8.270 nan 0.000 0.581 17 L N 3.182 124.449 121.223 0.073 0.000 2.276 17 L HA 0.359 4.699 4.340 -0.000 0.000 0.286 17 L C -0.110 176.784 176.870 0.041 0.000 1.024 17 L CA -0.917 53.965 54.840 0.071 0.000 0.826 17 L CB 1.365 43.462 42.059 0.063 0.000 1.211 17 L HN 0.449 nan 8.230 nan 0.000 0.422 18 K N 1.454 121.878 120.400 0.040 0.000 2.332 18 K HA 0.427 4.747 4.320 -0.000 0.000 0.246 18 K C 0.777 177.390 176.600 0.022 0.000 1.066 18 K CA 0.048 56.351 56.287 0.027 0.000 0.898 18 K CB 0.290 32.805 32.500 0.025 0.000 1.192 18 K HN 0.587 nan 8.250 nan 0.000 0.509 19 G N -0.907 107.903 108.800 0.017 0.000 2.666 19 G HA2 0.475 4.435 3.960 -0.000 0.000 0.207 19 G HA3 0.475 4.435 3.960 -0.000 0.000 0.207 19 G C -0.357 174.551 174.900 0.014 0.000 1.481 19 G CA -0.031 45.077 45.100 0.014 0.000 1.071 19 G HN 0.735 nan 8.290 nan 0.000 0.572 20 A N -2.651 120.176 122.820 0.013 0.000 6.152 20 A HA -0.101 4.219 4.320 -0.000 0.000 0.308 20 A C 1.162 178.750 177.584 0.007 0.000 1.919 20 A CA 1.894 53.937 52.037 0.010 0.000 0.811 20 A CB -1.404 17.602 19.000 0.010 0.000 1.220 20 A HN 1.472 nan 8.150 nan 0.000 0.409 21 T N -0.624 113.930 114.554 -0.001 0.000 3.186 21 T HA 0.322 4.672 4.350 -0.000 0.000 0.292 21 T C 0.953 175.641 174.700 -0.021 0.000 0.915 21 T CA 1.257 63.350 62.100 -0.012 0.000 0.902 21 T CB 0.128 68.981 68.868 -0.026 0.000 1.192 21 T HN 1.237 nan 8.240 nan 0.000 0.563 22 K N 0.450 120.842 120.400 -0.014 0.000 11.088 22 K HA -0.204 4.116 4.320 -0.000 0.000 0.518 22 K C 0.554 177.131 176.600 -0.038 0.000 0.411 22 K CA 1.843 58.120 56.287 -0.016 0.000 1.873 22 K CB -1.613 30.879 32.500 -0.012 0.000 0.794 22 K HN 0.449 nan 8.250 nan 0.000 1.246 23 G N -0.939 107.826 108.800 -0.058 0.000 2.482 23 G HA2 0.535 4.495 3.960 -0.000 0.000 0.317 23 G HA3 0.535 4.495 3.960 -0.000 0.000 0.317 23 G C 0.389 175.198 174.900 -0.152 0.000 1.241 23 G CA 0.274 45.311 45.100 -0.104 0.000 0.967 23 G HN 1.353 nan 8.290 nan 0.000 0.482 24 G N 1.137 109.778 108.800 -0.264 0.000 2.215 24 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.198 24 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.198 24 G C 0.419 175.144 174.900 -0.291 0.000 1.047 24 G CA 0.544 45.457 45.100 -0.313 0.000 0.747 24 G HN 1.016 nan 8.290 nan 0.000 0.495 25 D N -0.592 119.616 120.400 -0.320 0.000 2.349 25 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 25 D C 0.577 176.809 176.300 -0.113 0.000 1.063 25 D CA 0.361 54.263 54.000 -0.164 0.000 0.847 25 D CB -0.058 40.706 40.800 -0.061 0.000 0.933 25 D HN 0.707 nan 8.370 nan 0.000 0.513 26 Y N -1.998 118.224 120.300 -0.130 0.000 2.512 26 Y HA 0.551 5.101 4.550 -0.000 0.000 0.348 26 Y C 0.898 176.610 175.900 -0.313 0.000 0.990 26 Y CA -1.828 56.110 58.100 -0.271 0.000 1.033 26 Y CB 0.560 38.965 38.460 -0.092 0.000 1.259 26 Y HN -0.315 nan 8.280 nan 0.000 0.461 27 V N 2.093 121.797 119.914 -0.350 0.000 2.301 27 V HA -0.164 3.956 4.120 -0.000 0.000 0.220 27 V C 1.627 177.840 176.094 0.198 0.000 0.954 27 V CA 3.440 65.670 62.300 -0.116 0.000 1.009 27 V CB -1.276 30.462 31.823 -0.142 0.000 0.663 27 V HN 1.727 nan 8.190 nan 0.000 0.496 28 A N -2.654 120.284 122.820 0.197 0.000 2.996 28 A HA -0.207 4.113 4.320 -0.000 0.000 0.257 28 A C 0.561 178.193 177.584 0.081 0.000 1.394 28 A CA 1.538 53.673 52.037 0.163 0.000 0.820 28 A CB -1.737 17.460 19.000 0.329 0.000 1.054 28 A HN 0.762 nan 8.150 nan 0.000 0.619 29 F N -3.182 116.729 119.950 -0.065 0.000 2.149 29 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 29 F C 1.510 177.371 175.800 0.101 0.000 0.892 29 F CA 0.863 58.739 58.000 -0.207 0.000 1.098 29 F CB -0.068 38.544 39.000 -0.648 0.000 1.247 29 F HN 0.687 nan 8.300 nan 0.000 0.627 30 G N -0.638 108.398 108.800 0.393 0.000 3.243 30 G HA2 0.299 4.259 3.960 -0.000 0.000 0.248 30 G HA3 0.299 4.259 3.960 -0.000 0.000 0.248 30 G C -0.371 174.621 174.900 0.154 0.000 1.267 30 G CA 0.071 45.385 45.100 0.357 0.000 0.906 30 G HN -0.060 nan 8.290 nan 0.000 0.592 31 D N -1.279 119.139 120.400 0.030 0.000 2.323 31 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 31 D C -0.304 175.847 176.300 -0.248 0.000 0.973 31 D CA 1.045 54.919 54.000 -0.211 0.000 0.890 31 D CB 0.668 41.187 40.800 -0.468 0.000 1.011 31 D HN 0.312 nan 8.370 nan 0.000 0.499 32 Y N -0.217 120.178 120.300 0.159 0.000 2.462 32 Y HA 0.549 5.098 4.550 -0.000 0.000 0.346 32 Y C 0.564 176.563 175.900 0.165 0.000 0.976 32 Y CA -1.109 57.083 58.100 0.152 0.000 1.044 32 Y CB 2.717 41.246 38.460 0.115 0.000 1.230 32 Y HN -0.218 nan 8.280 nan 0.000 0.455 33 G N 1.753 110.755 108.800 0.337 0.000 2.574 33 G HA2 0.594 4.554 3.960 -0.000 0.000 0.299 33 G HA3 0.594 4.554 3.960 -0.000 0.000 0.299 33 G C -2.507 172.501 174.900 0.180 0.000 1.298 33 G CA -0.742 44.497 45.100 0.231 0.000 0.952 33 G HN 0.394 nan 8.290 nan 0.000 0.477 34 L N 1.291 122.624 121.223 0.183 0.000 2.313 34 L HA 0.786 5.126 4.340 -0.000 0.000 0.283 34 L C -0.444 176.502 176.870 0.127 0.000 1.013 34 L CA -0.878 54.057 54.840 0.158 0.000 0.816 34 L CB 1.569 43.759 42.059 0.218 0.000 1.236 34 L HN 0.418 nan 8.230 nan 0.000 0.419 35 V N 4.770 124.734 119.914 0.084 0.000 2.864 35 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 35 V C -0.123 176.000 176.094 0.048 0.000 1.073 35 V CA -0.287 62.045 62.300 0.054 0.000 0.956 35 V CB 2.054 33.899 31.823 0.038 0.000 1.023 35 V HN 1.017 nan 8.190 nan 0.000 0.435 36 A N 4.767 127.609 122.820 0.036 0.000 2.316 36 A HA 0.644 4.964 4.320 -0.000 0.000 0.284 36 A C 0.360 177.956 177.584 0.020 0.000 1.115 36 A CA -0.409 51.646 52.037 0.031 0.000 0.812 36 A CB 0.806 19.825 19.000 0.031 0.000 1.064 36 A HN 0.921 nan 8.150 nan 0.000 0.489 37 L N 0.203 121.434 121.223 0.014 0.000 2.609 37 L HA 0.217 4.557 4.340 -0.000 0.000 0.230 37 L C 0.160 177.034 176.870 0.006 0.000 1.087 37 L CA 0.513 55.358 54.840 0.009 0.000 0.874 37 L CB -0.081 41.980 42.059 0.004 0.000 1.114 37 L HN 0.879 nan 8.230 nan 0.000 0.488 38 E N 0.644 120.847 120.200 0.005 0.000 2.331 38 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 38 E C -2.757 173.846 176.600 0.005 0.000 0.895 38 E CA -2.190 54.211 56.400 0.001 0.000 0.753 38 E CB 1.902 31.597 29.700 -0.008 0.000 1.216 38 E HN -0.215 nan 8.360 nan 0.000 0.434 39 P HA 0.254 nan 4.420 nan 0.000 0.270 39 P C -0.608 176.694 177.300 0.003 0.000 1.227 39 P CA 0.200 63.310 63.100 0.016 0.000 0.788 39 P CB 0.893 32.600 31.700 0.011 0.000 0.926 40 A N 0.253 123.094 122.820 0.036 0.000 2.437 40 A HA 0.446 4.766 4.320 -0.000 0.000 0.296 40 A C -2.096 175.605 177.584 0.195 0.000 0.974 40 A CA -0.813 51.231 52.037 0.013 0.000 0.592 40 A CB -0.033 18.969 19.000 0.004 0.000 1.405 40 A HN 0.369 nan 8.150 nan 0.000 0.478 41 W N 0.085 121.366 121.300 -0.032 0.000 2.478 41 W HA 0.686 5.346 4.660 -0.000 0.000 0.318 41 W C -0.809 175.678 176.519 -0.053 0.000 1.062 41 W CA -1.188 56.132 57.345 -0.042 0.000 1.210 41 W CB 1.280 30.704 29.460 -0.061 0.000 1.325 41 W HN 0.433 nan 8.180 nan 0.000 0.496 42 I N 2.676 123.344 120.570 0.164 0.000 2.336 42 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 42 I C 0.997 177.143 176.117 0.048 0.000 0.991 42 I CA -0.641 60.714 61.300 0.091 0.000 1.227 42 I CB 1.156 39.207 38.000 0.086 0.000 1.366 42 I HN 0.307 nan 8.210 nan 0.000 0.466 43 T N 2.674 117.245 114.554 0.028 0.000 2.899 43 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 43 T C 1.357 176.068 174.700 0.017 0.000 1.033 43 T CA -0.158 61.941 62.100 -0.002 0.000 1.084 43 T CB 1.199 70.050 68.868 -0.027 0.000 0.979 43 T HN 0.640 nan 8.240 nan 0.000 0.532 44 A N 2.173 125.001 122.820 0.013 0.000 1.948 44 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 44 A C 2.509 180.120 177.584 0.046 0.000 1.177 44 A CA 1.787 53.837 52.037 0.022 0.000 0.636 44 A CB -0.794 18.225 19.000 0.031 0.000 0.815 44 A HN 0.942 nan 8.150 nan 0.000 0.449 45 Q N -0.258 119.565 119.800 0.039 0.000 2.083 45 Q HA -0.204 4.136 4.340 -0.000 0.000 0.198 45 Q C 1.872 177.897 176.000 0.042 0.000 0.969 45 Q CA 1.614 57.440 55.803 0.038 0.000 0.838 45 Q CB -0.799 27.955 28.738 0.027 0.000 0.900 45 Q HN 0.822 nan 8.270 nan 0.000 0.436 46 Q N 0.473 120.298 119.800 0.041 0.000 2.181 46 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 46 Q C 2.228 178.280 176.000 0.087 0.000 0.980 46 Q CA 1.118 56.950 55.803 0.048 0.000 0.862 46 Q CB -0.120 28.646 28.738 0.047 0.000 0.905 46 Q HN 0.403 nan 8.270 nan 0.000 0.429 47 I N 0.449 121.092 120.570 0.123 0.000 2.130 47 I HA -0.242 3.928 4.170 -0.000 0.000 0.234 47 I C 2.398 178.628 176.117 0.189 0.000 1.067 47 I CA 1.279 62.714 61.300 0.224 0.000 1.339 47 I CB -0.201 37.905 38.000 0.177 0.000 1.073 47 I HN 0.162 nan 8.210 nan 0.000 0.405 48 E N 1.496 121.773 120.200 0.128 0.000 2.396 48 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 48 E C 1.630 178.263 176.600 0.055 0.000 1.023 48 E CA 1.454 57.912 56.400 0.097 0.000 0.857 48 E CB 0.008 29.755 29.700 0.077 0.000 0.775 48 E HN 0.464 nan 8.360 nan 0.000 0.525 49 A N 0.200 123.044 122.820 0.040 0.000 1.956 49 A HA 0.396 4.716 4.320 -0.000 0.000 0.212 49 A C 2.326 179.892 177.584 -0.031 0.000 1.188 49 A CA 0.825 52.866 52.037 0.007 0.000 0.675 49 A CB -0.464 18.541 19.000 0.008 0.000 0.845 49 A HN 0.364 nan 8.150 nan 0.000 0.455 50 A N -0.332 122.457 122.820 -0.051 0.000 2.016 50 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 50 A C 2.176 179.617 177.584 -0.238 0.000 1.162 50 A CA 1.250 53.186 52.037 -0.169 0.000 0.662 50 A CB -0.385 18.464 19.000 -0.253 0.000 0.812 50 A HN 0.477 nan 8.150 nan 0.000 0.450 51 R N -0.182 120.257 120.500 -0.102 0.000 2.060 51 R HA -0.055 4.285 4.340 -0.000 0.000 0.225 51 R C 1.996 178.261 176.300 -0.058 0.000 1.155 51 R CA 1.718 57.796 56.100 -0.037 0.000 0.930 51 R CB -0.708 29.671 30.300 0.133 0.000 0.829 51 R HN 0.220 nan 8.270 nan 0.000 0.433 52 V N 1.789 121.691 119.914 -0.021 0.000 2.223 52 V HA -0.384 3.736 4.120 -0.000 0.000 0.253 52 V C 2.516 178.565 176.094 -0.074 0.000 1.061 52 V CA 2.417 64.700 62.300 -0.030 0.000 1.035 52 V CB -1.101 30.714 31.823 -0.014 0.000 0.653 52 V HN 0.673 nan 8.190 nan 0.000 0.454 53 A N -1.552 121.219 122.820 -0.081 0.000 2.104 53 A HA -0.363 3.957 4.320 -0.000 0.000 0.223 53 A C 2.132 179.624 177.584 -0.153 0.000 1.164 53 A CA 2.859 54.838 52.037 -0.096 0.000 0.659 53 A CB -0.577 18.372 19.000 -0.084 0.000 0.808 53 A HN 0.610 nan 8.150 nan 0.000 0.465 54 M N -0.720 118.749 119.600 -0.219 0.000 2.134 54 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 54 M C 2.169 178.094 176.300 -0.624 0.000 1.076 54 M CA 1.745 56.811 55.300 -0.390 0.000 1.143 54 M CB -0.122 32.282 32.600 -0.326 0.000 1.346 54 M HN 0.426 nan 8.290 nan 0.000 0.421 55 V N -0.458 119.246 119.914 -0.350 0.000 2.407 55 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 55 V C 2.166 178.164 176.094 -0.161 0.000 1.055 55 V CA 1.549 63.720 62.300 -0.216 0.000 1.049 55 V CB -0.927 30.896 31.823 0.000 0.000 0.662 55 V HN 0.433 nan 8.190 nan 0.000 0.455 56 R N -0.338 120.082 120.500 -0.132 0.000 2.120 56 R HA -0.125 4.214 4.340 -0.000 0.000 0.234 56 R C 2.326 178.574 176.300 -0.085 0.000 1.123 56 R CA 1.745 57.799 56.100 -0.076 0.000 0.975 56 R CB -1.360 28.901 30.300 -0.065 0.000 0.866 56 R HN 0.841 nan 8.270 nan 0.000 0.446 57 H N 1.393 120.298 119.070 -0.275 0.000 2.253 57 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 57 H C 0.204 175.471 175.328 -0.101 0.000 1.064 57 H CA 1.451 57.360 56.048 -0.231 0.000 1.264 57 H CB -0.260 29.293 29.762 -0.348 0.000 1.371 57 H HN 0.080 nan 8.280 nan 0.000 0.493 58 F N 2.604 122.790 119.950 0.395 0.000 2.606 58 F HA 0.320 4.847 4.527 -0.000 0.000 0.347 58 F C 0.345 176.203 175.800 0.096 0.000 1.207 58 F CA -1.246 56.905 58.000 0.252 0.000 1.306 58 F CB -1.117 38.039 39.000 0.260 0.000 1.657 58 F HN 0.016 nan 8.300 nan 0.000 0.606 59 R N 1.671 122.305 120.500 0.224 0.000 2.614 59 R HA 0.066 4.406 4.340 -0.000 0.000 0.335 59 R C -0.124 176.272 176.300 0.160 0.000 0.859 59 R CA -0.005 56.184 56.100 0.149 0.000 1.123 59 R CB -0.380 29.959 30.300 0.065 0.000 0.887 59 R HN 0.710 nan 8.270 nan 0.000 0.407 60 R N 1.202 121.800 120.500 0.164 0.000 2.920 60 R HA -0.151 4.189 4.340 -0.000 0.000 0.282 60 R C -0.051 176.300 176.300 0.085 0.000 0.954 60 R CA 0.577 56.740 56.100 0.106 0.000 0.659 60 R CB -1.797 28.542 30.300 0.064 0.000 1.559 60 R HN 1.026 nan 8.270 nan 0.000 0.443 61 G N -0.293 108.554 108.800 0.079 0.000 3.107 61 G HA2 0.723 4.683 3.960 -0.000 0.000 0.233 61 G HA3 0.723 4.683 3.960 -0.000 0.000 0.233 61 G C 0.483 175.263 174.900 -0.200 0.000 1.168 61 G CA -0.220 44.811 45.100 -0.115 0.000 0.801 61 G HN 0.434 nan 8.290 nan 0.000 0.605 62 G N -0.740 107.810 108.800 -0.417 0.000 2.413 62 G HA2 0.337 4.297 3.960 -0.000 0.000 0.300 62 G HA3 0.337 4.297 3.960 -0.000 0.000 0.300 62 G C 0.002 174.780 174.900 -0.203 0.000 1.370 62 G CA 0.091 45.004 45.100 -0.312 0.000 1.110 62 G HN 0.555 nan 8.290 nan 0.000 0.596 63 K N -0.622 119.646 120.400 -0.221 0.000 2.244 63 K HA 0.479 4.799 4.320 -0.000 0.000 0.260 63 K C -0.532 175.869 176.600 -0.332 0.000 0.951 63 K CA -0.576 55.557 56.287 -0.256 0.000 0.826 63 K CB 1.018 33.307 32.500 -0.353 0.000 1.108 63 K HN 0.325 nan 8.250 nan 0.000 0.433 64 I N 4.191 124.652 120.570 -0.181 0.000 2.385 64 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 64 I C -0.726 175.316 176.117 -0.125 0.000 0.988 64 I CA -0.826 60.438 61.300 -0.061 0.000 1.265 64 I CB 0.756 38.840 38.000 0.142 0.000 1.388 64 I HN 0.432 nan 8.210 nan 0.000 0.480 65 F N 6.176 126.192 119.950 0.110 0.000 2.426 65 F HA 0.427 4.954 4.527 -0.000 0.000 0.348 65 F C 0.339 176.088 175.800 -0.085 0.000 1.124 65 F CA -1.126 56.859 58.000 -0.025 0.000 1.008 65 F CB 1.216 40.157 39.000 -0.098 0.000 1.139 65 F HN 0.229 nan 8.300 nan 0.000 0.452 66 I N 1.046 121.640 120.570 0.040 0.000 2.291 66 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 66 I C 0.956 176.899 176.117 -0.291 0.000 1.050 66 I CA -0.642 60.528 61.300 -0.216 0.000 1.245 66 I CB 1.236 39.186 38.000 -0.083 0.000 1.405 66 I HN 0.510 nan 8.210 nan 0.000 0.478 67 R N 5.420 125.675 120.500 -0.407 0.000 2.236 67 R HA 0.288 4.628 4.340 -0.000 0.000 0.208 67 R C 0.577 176.722 176.300 -0.257 0.000 1.036 67 R CA 0.690 56.583 56.100 -0.346 0.000 1.001 67 R CB -0.050 30.059 30.300 -0.318 0.000 0.896 67 R HN 0.893 nan 8.270 nan 0.000 0.464 68 I N -3.271 117.147 120.570 -0.254 0.000 2.607 68 I HA 0.492 4.662 4.170 -0.000 0.000 0.305 68 I C -1.161 174.975 176.117 0.033 0.000 0.995 68 I CA -1.110 60.120 61.300 -0.117 0.000 1.148 68 I CB 1.743 39.666 38.000 -0.128 0.000 1.323 68 I HN -0.211 nan 8.210 nan 0.000 0.461 69 F N 5.921 125.798 119.950 -0.123 0.000 2.617 69 F HA 0.586 5.113 4.527 -0.000 0.000 0.325 69 F C -2.648 173.107 175.800 -0.075 0.000 1.179 69 F CA -2.604 55.339 58.000 -0.096 0.000 0.965 69 F CB 2.077 41.018 39.000 -0.099 0.000 1.232 69 F HN 0.330 nan 8.300 nan 0.000 0.461 70 P HA 0.189 nan 4.420 nan 0.000 0.270 70 P C -0.728 176.132 177.300 -0.732 0.000 1.242 70 P CA 0.244 63.038 63.100 -0.509 0.000 0.768 70 P CB 1.123 32.624 31.700 -0.332 0.000 0.820 71 D N 1.739 121.911 120.400 -0.381 0.000 2.490 71 D HA 0.031 4.671 4.640 -0.000 0.000 0.246 71 D C 0.152 176.423 176.300 -0.048 0.000 1.196 71 D CA -0.037 53.803 54.000 -0.267 0.000 0.812 71 D CB 0.192 40.903 40.800 -0.148 0.000 1.191 71 D HN 0.262 nan 8.370 nan 0.000 0.531 72 K N 1.760 122.114 120.400 -0.076 0.000 2.248 72 K HA 0.371 4.691 4.320 -0.000 0.000 0.281 72 K C -2.738 173.824 176.600 -0.063 0.000 1.054 72 K CA -1.753 54.465 56.287 -0.115 0.000 0.903 72 K CB 1.346 33.642 32.500 -0.341 0.000 1.077 72 K HN -0.207 nan 8.250 nan 0.000 0.474 73 P HA -0.033 nan 4.420 nan 0.000 0.271 73 P C -1.555 175.626 177.300 -0.198 0.000 1.220 73 P CA -0.085 62.865 63.100 -0.251 0.000 0.768 73 P CB 0.242 31.858 31.700 -0.140 0.000 0.848 74 Y N 3.301 123.385 120.300 -0.361 0.000 2.335 74 Y HA 0.374 4.924 4.550 -0.000 0.000 0.339 74 Y C -0.095 175.721 175.900 -0.140 0.000 0.987 74 Y CA -0.125 57.861 58.100 -0.190 0.000 1.140 74 Y CB 0.667 39.057 38.460 -0.118 0.000 1.173 74 Y HN 0.222 nan 8.280 nan 0.000 0.486 75 T N 6.588 120.836 114.554 -0.510 0.000 2.867 75 T HA 0.457 4.807 4.350 -0.000 0.000 0.282 75 T C -1.155 173.205 174.700 -0.567 0.000 1.000 75 T CA -0.748 61.107 62.100 -0.408 0.000 1.042 75 T CB 0.813 69.543 68.868 -0.230 0.000 0.973 75 T HN 0.487 nan 8.240 nan 0.000 0.465 76 K N 2.579 122.771 120.400 -0.347 0.000 2.615 76 K HA 0.321 4.641 4.320 -0.000 0.000 0.249 76 K C -0.826 175.697 176.600 -0.129 0.000 0.977 76 K CA -0.515 55.619 56.287 -0.254 0.000 0.833 76 K CB 0.937 33.318 32.500 -0.199 0.000 1.208 76 K HN 0.333 nan 8.250 nan 0.000 0.443 77 K N 4.217 124.559 120.400 -0.098 0.000 2.355 77 K HA 0.204 4.524 4.320 -0.000 0.000 0.270 77 K C -2.075 174.500 176.600 -0.042 0.000 1.003 77 K CA -1.511 54.739 56.287 -0.061 0.000 0.957 77 K CB 0.288 32.758 32.500 -0.049 0.000 0.939 77 K HN 0.491 nan 8.250 nan 0.000 0.482 78 P HA -0.140 nan 4.420 nan 0.000 0.272 78 P C -0.415 176.876 177.300 -0.014 0.000 1.225 78 P CA 0.134 63.222 63.100 -0.019 0.000 0.800 78 P CB 0.426 32.116 31.700 -0.016 0.000 0.894 79 L N 1.384 122.603 121.223 -0.007 0.000 2.397 79 L HA 0.075 4.415 4.340 -0.000 0.000 0.271 79 L C 0.389 177.256 176.870 -0.005 0.000 1.148 79 L CA -0.037 54.801 54.840 -0.004 0.000 0.825 79 L CB -0.186 41.874 42.059 0.001 0.000 1.117 79 L HN 0.556 nan 8.230 nan 0.000 0.456 80 E N 1.477 121.674 120.200 -0.005 0.000 2.393 80 E HA -0.176 4.174 4.350 -0.000 0.000 0.169 80 E C -1.041 175.555 176.600 -0.007 0.000 1.591 80 E CA 0.406 56.803 56.400 -0.005 0.000 0.661 80 E CB -0.943 28.755 29.700 -0.003 0.000 1.097 80 E HN 0.377 nan 8.360 nan 0.000 0.356 81 V N -1.316 118.592 119.914 -0.009 0.000 3.087 81 V HA 0.627 4.747 4.120 -0.000 0.000 0.306 81 V C 0.270 176.358 176.094 -0.011 0.000 1.187 81 V CA -1.256 61.038 62.300 -0.010 0.000 0.999 81 V CB 2.100 33.916 31.823 -0.013 0.000 1.049 81 V HN 0.305 nan 8.190 nan 0.000 0.431 82 R N 2.671 123.165 120.500 -0.010 0.000 2.668 82 R HA 0.531 4.871 4.340 -0.000 0.000 0.268 82 R C 0.253 176.546 176.300 -0.013 0.000 1.232 82 R CA -0.829 55.265 56.100 -0.010 0.000 1.166 82 R CB 0.165 30.460 30.300 -0.009 0.000 1.179 82 R HN 0.677 nan 8.270 nan 0.000 0.606 83 M N 0.031 119.624 119.600 -0.012 0.000 1.878 83 M HA 0.144 4.624 4.480 -0.000 0.000 0.236 83 M C 1.228 177.519 176.300 -0.014 0.000 1.315 83 M CA 0.508 55.799 55.300 -0.014 0.000 0.986 83 M CB -0.614 31.978 32.600 -0.013 0.000 1.324 83 M HN 0.863 nan 8.290 nan 0.000 0.474 84 G N 0.520 109.310 108.800 -0.016 0.000 2.622 84 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.272 84 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.272 84 G C -0.072 174.819 174.900 -0.016 0.000 1.308 84 G CA 0.519 45.610 45.100 -0.015 0.000 0.919 84 G HN 0.781 nan 8.290 nan 0.000 0.565 85 K N -1.408 118.983 120.400 -0.015 0.000 3.251 85 K HA 0.166 4.486 4.320 -0.000 0.000 0.282 85 K C 1.276 177.866 176.600 -0.017 0.000 1.201 85 K CA 2.436 58.714 56.287 -0.014 0.000 0.827 85 K CB -1.489 31.003 32.500 -0.013 0.000 1.286 85 K HN 2.827 nan 8.250 nan 0.000 0.503 86 G N -0.580 108.209 108.800 -0.019 0.000 2.631 86 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.504 86 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.504 86 G C -1.165 173.718 174.900 -0.028 0.000 1.306 86 G CA -0.339 44.747 45.100 -0.022 0.000 0.897 86 G HN 0.253 nan 8.290 nan 0.000 0.520 87 K N 0.325 120.706 120.400 -0.032 0.000 2.185 87 K HA 0.594 4.914 4.320 -0.000 0.000 0.269 87 K C 1.197 177.767 176.600 -0.049 0.000 0.987 87 K CA 0.068 56.330 56.287 -0.042 0.000 0.865 87 K CB 0.771 33.245 32.500 -0.043 0.000 1.090 87 K HN 1.233 nan 8.250 nan 0.000 0.450 88 G N 2.927 111.690 108.800 -0.063 0.000 2.794 88 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.249 88 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.249 88 G C -0.223 174.631 174.900 -0.076 0.000 1.236 88 G CA -0.457 44.600 45.100 -0.070 0.000 0.880 88 G HN 0.838 nan 8.290 nan 0.000 0.586 89 N N -1.788 116.868 118.700 -0.072 0.000 2.374 89 N HA 0.371 5.111 4.740 -0.000 0.000 0.284 89 N C -0.352 175.094 175.510 -0.107 0.000 1.280 89 N CA -0.713 52.296 53.050 -0.069 0.000 0.963 89 N CB 0.300 38.758 38.487 -0.047 0.000 1.141 89 N HN 0.295 nan 8.380 nan 0.000 0.565 90 V N 0.177 120.028 119.914 -0.106 0.000 2.407 90 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 90 V C 1.009 177.023 176.094 -0.134 0.000 1.037 90 V CA -0.429 61.773 62.300 -0.165 0.000 0.900 90 V CB 1.289 32.983 31.823 -0.215 0.000 0.983 90 V HN 0.642 nan 8.190 nan 0.000 0.459 91 E N 2.342 122.475 120.200 -0.110 0.000 2.340 91 E HA 0.280 4.630 4.350 -0.000 0.000 0.194 91 E C 0.832 177.439 176.600 0.013 0.000 0.996 91 E CA 0.950 57.357 56.400 0.013 0.000 0.869 91 E CB 1.142 30.946 29.700 0.173 0.000 0.835 91 E HN 0.989 nan 8.360 nan 0.000 0.493 92 G N -0.796 107.932 108.800 -0.121 0.000 2.336 92 G HA2 0.245 4.205 3.960 -0.000 0.000 0.286 92 G HA3 0.245 4.205 3.960 -0.000 0.000 0.286 92 G C -1.848 172.779 174.900 -0.456 0.000 1.269 92 G CA -0.883 44.112 45.100 -0.174 0.000 0.873 92 G HN 0.015 nan 8.290 nan 0.000 0.494 93 Y N -1.053 119.227 120.300 -0.034 0.000 2.576 93 Y HA 0.744 5.294 4.550 -0.000 0.000 0.346 93 Y C 0.348 176.154 175.900 -0.156 0.000 1.018 93 Y CA -0.801 57.234 58.100 -0.109 0.000 1.050 93 Y CB 2.447 40.806 38.460 -0.169 0.000 1.280 93 Y HN 0.820 nan 8.280 nan 0.000 0.474 94 V N -1.233 118.638 119.914 -0.072 0.000 3.007 94 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 94 V C -0.860 175.126 176.094 -0.180 0.000 1.120 94 V CA -1.447 60.777 62.300 -0.126 0.000 0.980 94 V CB 1.568 33.312 31.823 -0.132 0.000 1.033 94 V HN 0.999 nan 8.190 nan 0.000 0.429 95 A N 2.422 125.178 122.820 -0.106 0.000 2.253 95 A HA 0.711 5.031 4.320 -0.000 0.000 0.316 95 A C -0.104 177.464 177.584 -0.026 0.000 1.327 95 A CA -0.598 51.383 52.037 -0.093 0.000 0.917 95 A CB 0.702 19.664 19.000 -0.063 0.000 1.162 95 A HN 1.480 nan 8.150 nan 0.000 0.535 96 V N 4.032 123.914 119.914 -0.053 0.000 2.393 96 V HA 0.023 4.143 4.120 -0.000 0.000 0.257 96 V C 0.232 176.371 176.094 0.076 0.000 1.040 96 V CA 0.112 62.450 62.300 0.062 0.000 1.097 96 V CB -0.163 31.675 31.823 0.026 0.000 1.101 96 V HN 0.503 nan 8.190 nan 0.000 0.479 97 V N 6.557 126.536 119.914 0.109 0.000 2.320 97 V HA 0.260 4.379 4.120 -0.000 0.000 0.265 97 V C 0.609 176.739 176.094 0.061 0.000 1.048 97 V CA -0.679 61.658 62.300 0.062 0.000 0.865 97 V CB 0.534 32.392 31.823 0.058 0.000 1.043 97 V HN 0.776 nan 8.190 nan 0.000 0.474 98 K N 5.139 125.563 120.400 0.040 0.000 2.126 98 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 98 K C -2.514 174.097 176.600 0.018 0.000 1.007 98 K CA -1.744 54.563 56.287 0.032 0.000 0.928 98 K CB 0.597 33.113 32.500 0.026 0.000 1.013 98 K HN 0.302 nan 8.250 nan 0.000 0.473 99 P HA -0.055 nan 4.420 nan 0.000 0.261 99 P C 0.357 177.662 177.300 0.009 0.000 1.203 99 P CA 0.912 64.019 63.100 0.012 0.000 0.767 99 P CB 0.303 32.010 31.700 0.012 0.000 0.785 100 G N 2.466 111.271 108.800 0.008 0.000 2.231 100 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.206 100 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.206 100 G C 0.360 175.251 174.900 -0.015 0.000 0.996 100 G CA -0.380 44.723 45.100 0.004 0.000 0.645 100 G HN 0.681 nan 8.290 nan 0.000 0.498 101 R N 0.717 121.203 120.500 -0.022 0.000 2.643 101 R HA 0.518 4.858 4.340 -0.000 0.000 0.270 101 R C 0.088 176.360 176.300 -0.046 0.000 1.061 101 R CA 0.040 56.110 56.100 -0.050 0.000 1.107 101 R CB 0.724 30.996 30.300 -0.047 0.000 0.999 101 R HN 0.132 nan 8.270 nan 0.000 0.460 102 V N 6.903 126.768 119.914 -0.081 0.000 2.383 102 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 102 V C 0.713 176.749 176.094 -0.097 0.000 1.036 102 V CA -0.158 62.104 62.300 -0.063 0.000 0.889 102 V CB 1.318 33.087 31.823 -0.089 0.000 0.985 102 V HN 0.940 nan 8.190 nan 0.000 0.459 103 M N 4.017 123.583 119.600 -0.057 0.000 2.412 103 M HA 0.320 4.800 4.480 -0.000 0.000 0.263 103 M C -0.314 175.670 176.300 -0.527 0.000 1.122 103 M CA 1.499 56.649 55.300 -0.250 0.000 1.179 103 M CB 0.319 32.881 32.600 -0.064 0.000 1.335 103 M HN 0.444 nan 8.290 nan 0.000 0.465 104 F N 0.316 120.283 119.950 0.029 0.000 2.520 104 F HA 0.473 5.000 4.527 -0.000 0.000 0.322 104 F C -0.438 175.427 175.800 0.109 0.000 1.103 104 F CA -1.040 56.999 58.000 0.066 0.000 0.926 104 F CB 1.382 40.419 39.000 0.062 0.000 1.154 104 F HN -0.111 nan 8.300 nan 0.000 0.453 105 E N 1.887 122.285 120.200 0.330 0.000 2.256 105 E HA 0.658 5.008 4.350 -0.000 0.000 0.268 105 E C -1.542 175.279 176.600 0.369 0.000 0.877 105 E CA -0.966 55.647 56.400 0.354 0.000 0.757 105 E CB 2.983 32.912 29.700 0.381 0.000 1.183 105 E HN 0.437 nan 8.360 nan 0.000 0.418 106 V N -0.712 119.374 119.914 0.286 0.000 2.709 106 V HA 0.995 5.115 4.120 -0.000 0.000 0.308 106 V C -0.714 175.439 176.094 0.099 0.000 1.062 106 V CA -0.760 61.636 62.300 0.159 0.000 0.901 106 V CB 1.507 33.458 31.823 0.214 0.000 1.003 106 V HN 0.731 nan 8.190 nan 0.000 0.425 107 A N 2.283 125.090 122.820 -0.022 0.000 2.498 107 A HA 0.966 5.286 4.320 -0.000 0.000 0.298 107 A C 0.563 178.076 177.584 -0.119 0.000 1.075 107 A CA -0.308 51.703 52.037 -0.043 0.000 0.714 107 A CB 1.508 20.534 19.000 0.045 0.000 1.299 107 A HN 2.766 nan 8.150 nan 0.000 0.407 108 G N -0.579 108.152 108.800 -0.115 0.000 2.207 108 G HA2 0.206 4.166 3.960 -0.000 0.000 0.216 108 G HA3 0.206 4.166 3.960 -0.000 0.000 0.216 108 G C -0.254 174.541 174.900 -0.175 0.000 1.053 108 G CA 0.133 45.154 45.100 -0.131 0.000 0.764 108 G HN 1.811 nan 8.290 nan 0.000 0.495 109 V N -1.056 118.773 119.914 -0.142 0.000 3.147 109 V HA 0.821 4.941 4.120 -0.000 0.000 0.306 109 V C 0.795 176.883 176.094 -0.009 0.000 1.209 109 V CA -0.434 61.786 62.300 -0.133 0.000 1.023 109 V CB 1.492 33.168 31.823 -0.244 0.000 1.059 109 V HN 1.103 nan 8.190 nan 0.000 0.435 110 T N -1.063 113.508 114.554 0.029 0.000 2.855 110 T HA 0.065 4.415 4.350 -0.000 0.000 0.314 110 T C 1.074 175.880 174.700 0.175 0.000 1.077 110 T CA 1.012 63.162 62.100 0.084 0.000 1.095 110 T CB 0.844 69.758 68.868 0.077 0.000 0.987 110 T HN 0.981 nan 8.240 nan 0.000 0.546 111 E N 0.939 121.275 120.200 0.227 0.000 2.058 111 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 111 E C 1.862 178.531 176.600 0.116 0.000 0.997 111 E CA 1.694 58.298 56.400 0.340 0.000 0.801 111 E CB -0.192 29.654 29.700 0.242 0.000 0.746 111 E HN 0.911 nan 8.360 nan 0.000 0.450 112 E N 0.190 120.441 120.200 0.086 0.000 2.153 112 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 112 E C 2.021 178.671 176.600 0.083 0.000 0.988 112 E CA 0.957 57.391 56.400 0.057 0.000 0.811 112 E CB 0.001 29.740 29.700 0.065 0.000 0.746 112 E HN 0.385 nan 8.360 nan 0.000 0.466 113 Q N -0.725 119.148 119.800 0.122 0.000 2.369 113 Q HA -0.060 4.279 4.340 -0.000 0.000 0.206 113 Q C 1.733 177.793 176.000 0.101 0.000 0.963 113 Q CA 0.821 56.721 55.803 0.162 0.000 0.894 113 Q CB 0.211 29.058 28.738 0.182 0.000 0.965 113 Q HN 0.320 nan 8.270 nan 0.000 0.475 114 A N 0.167 123.056 122.820 0.114 0.000 1.887 114 A HA -0.055 4.265 4.320 -0.000 0.000 0.210 114 A C 1.922 179.505 177.584 -0.003 0.000 1.221 114 A CA 0.369 52.484 52.037 0.131 0.000 0.635 114 A CB -0.166 19.034 19.000 0.334 0.000 0.881 114 A HN 0.186 nan 8.150 nan 0.000 0.456 115 M N -0.047 119.509 119.600 -0.075 0.000 2.146 115 M HA -0.215 4.265 4.480 -0.000 0.000 0.256 115 M C 1.880 178.151 176.300 -0.049 0.000 1.075 115 M CA 2.139 57.380 55.300 -0.098 0.000 1.082 115 M CB -1.205 31.330 32.600 -0.108 0.000 1.355 115 M HN 0.588 nan 8.290 nan 0.000 0.402 116 E N 0.145 120.322 120.200 -0.038 0.000 2.030 116 E HA 0.055 4.405 4.350 -0.000 0.000 0.189 116 E C 2.016 178.537 176.600 -0.132 0.000 0.974 116 E CA 1.588 57.977 56.400 -0.018 0.000 0.807 116 E CB -0.364 29.403 29.700 0.111 0.000 0.771 116 E HN 0.331 nan 8.360 nan 0.000 0.451 117 A N 0.933 123.521 122.820 -0.386 0.000 1.903 117 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 117 A C 2.358 179.816 177.584 -0.209 0.000 1.191 117 A CA 1.884 53.634 52.037 -0.480 0.000 0.638 117 A CB -0.942 17.808 19.000 -0.416 0.000 0.823 117 A HN 0.358 nan 8.150 nan 0.000 0.451 118 L N -1.589 119.571 121.223 -0.105 0.000 2.109 118 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 118 L C 2.739 179.564 176.870 -0.075 0.000 1.086 118 L CA 1.338 56.132 54.840 -0.078 0.000 0.760 118 L CB -0.507 41.549 42.059 -0.004 0.000 0.910 118 L HN 0.458 nan 8.230 nan 0.000 0.437 119 R N 0.644 121.119 120.500 -0.042 0.000 2.170 119 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 119 R C 2.071 178.414 176.300 0.072 0.000 1.145 119 R CA 1.375 57.478 56.100 0.004 0.000 0.984 119 R CB 0.008 30.334 30.300 0.043 0.000 0.869 119 R HN 0.276 nan 8.270 nan 0.000 0.455 120 I N 0.330 120.919 120.570 0.032 0.000 2.406 120 I HA -0.070 4.100 4.170 -0.000 0.000 0.249 120 I C 2.409 178.520 176.117 -0.009 0.000 1.122 120 I CA 1.081 62.416 61.300 0.059 0.000 1.431 120 I CB -1.541 36.461 38.000 0.004 0.000 1.087 120 I HN 0.161 nan 8.210 nan 0.000 0.424 121 A N 0.982 123.725 122.820 -0.127 0.000 2.121 121 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 121 A C 2.360 179.841 177.584 -0.172 0.000 1.154 121 A CA 1.412 53.312 52.037 -0.230 0.000 0.679 121 A CB -1.110 17.608 19.000 -0.469 0.000 0.795 121 A HN 0.436 nan 8.150 nan 0.000 0.458 122 G N -2.351 106.368 108.800 -0.135 0.000 2.572 122 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 122 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 122 G C 1.334 176.104 174.900 -0.216 0.000 1.133 122 G CA 0.598 45.600 45.100 -0.165 0.000 0.791 122 G HN 0.658 nan 8.290 nan 0.000 0.538 123 H N 0.069 119.108 119.070 -0.052 0.000 2.562 123 H HA 0.152 4.708 4.556 -0.000 0.000 0.267 123 H C 1.590 176.894 175.328 -0.039 0.000 0.959 123 H CA 0.586 56.611 56.048 -0.038 0.000 1.204 123 H CB 0.626 30.367 29.762 -0.036 0.000 1.430 123 H HN 0.188 nan 8.280 nan 0.000 0.545 124 K N 0.636 121.059 120.400 0.039 0.000 2.404 124 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 124 K C 0.571 177.171 176.600 -0.001 0.000 1.023 124 K CA 0.035 56.327 56.287 0.009 0.000 1.094 124 K CB 0.865 33.349 32.500 -0.026 0.000 0.841 124 K HN 0.183 nan 8.250 nan 0.000 0.523 125 L N 3.256 124.471 121.223 -0.013 0.000 2.307 125 L HA 0.210 4.550 4.340 -0.000 0.000 0.282 125 L C -1.357 175.511 176.870 -0.002 0.000 1.051 125 L CA -1.762 53.078 54.840 0.000 0.000 0.804 125 L CB 1.501 43.562 42.059 0.005 0.000 1.197 125 L HN -0.162 nan 8.230 nan 0.000 0.431 126 P HA -0.020 nan 4.420 nan 0.000 0.259 126 P C -0.242 177.052 177.300 -0.009 0.000 1.307 126 P CA 0.857 63.956 63.100 -0.002 0.000 0.768 126 P CB -0.158 31.541 31.700 -0.002 0.000 1.199 127 I N -4.784 115.779 120.570 -0.011 0.000 3.486 127 I HA 0.516 4.686 4.170 -0.000 0.000 0.316 127 I C -1.293 174.804 176.117 -0.033 0.000 1.230 127 I CA -1.811 59.479 61.300 -0.016 0.000 0.948 127 I CB 1.763 39.762 38.000 -0.002 0.000 1.340 127 I HN -0.454 nan 8.210 nan 0.000 0.474 128 K N 1.183 121.567 120.400 -0.027 0.000 2.130 128 K HA 0.599 4.919 4.320 -0.000 0.000 0.268 128 K C -0.566 176.019 176.600 -0.026 0.000 0.983 128 K CA -0.435 55.830 56.287 -0.037 0.000 0.893 128 K CB 1.867 34.352 32.500 -0.025 0.000 1.066 128 K HN 0.805 nan 8.250 nan 0.000 0.450 129 T N -0.852 113.678 114.554 -0.039 0.000 2.676 129 T HA 0.588 4.938 4.350 -0.000 0.000 0.269 129 T C -0.934 173.760 174.700 -0.010 0.000 0.952 129 T CA -0.975 61.114 62.100 -0.017 0.000 1.040 129 T CB 1.710 70.563 68.868 -0.025 0.000 1.352 129 T HN 0.526 nan 8.240 nan 0.000 0.554 130 K N -0.182 120.223 120.400 0.008 0.000 2.598 130 K HA 0.510 4.830 4.320 -0.000 0.000 0.271 130 K C -1.902 174.719 176.600 0.034 0.000 0.947 130 K CA -0.805 55.492 56.287 0.017 0.000 0.854 130 K CB 1.755 34.272 32.500 0.028 0.000 1.401 130 K HN 0.744 nan 8.250 nan 0.000 0.415 131 I N 3.301 123.888 120.570 0.028 0.000 2.607 131 I HA 0.583 4.753 4.170 -0.000 0.000 0.305 131 I C 0.092 176.253 176.117 0.073 0.000 0.995 131 I CA -1.202 60.123 61.300 0.042 0.000 1.148 131 I CB 1.713 39.706 38.000 -0.011 0.000 1.323 131 I HN 0.475 nan 8.210 nan 0.000 0.461 132 V N 1.714 121.712 119.914 0.141 0.000 3.167 132 V HA 0.609 4.729 4.120 -0.000 0.000 0.310 132 V C -0.060 176.258 176.094 0.373 0.000 1.207 132 V CA -0.771 61.667 62.300 0.230 0.000 1.059 132 V CB 2.175 34.177 31.823 0.298 0.000 1.079 132 V HN 0.883 nan 8.190 nan 0.000 0.446 133 R N -0.405 120.339 120.500 0.406 0.000 1.741 133 R HA 0.558 4.898 4.340 -0.000 0.000 0.135 133 R C 0.838 177.394 176.300 0.427 0.000 2.034 133 R CA -0.112 56.266 56.100 0.463 0.000 1.732 133 R CB 0.422 30.891 30.300 0.281 0.000 1.201 133 R HN 0.736 nan 8.270 nan 0.000 0.485 134 R N 0.409 121.003 120.500 0.157 0.000 2.402 134 R HA 0.024 4.364 4.340 -0.000 0.000 0.248 134 R C -0.280 175.801 176.300 -0.365 0.000 0.657 134 R CA 0.214 56.368 56.100 0.091 0.000 0.883 134 R CB 0.285 30.659 30.300 0.123 0.000 1.556 134 R HN 0.597 nan 8.270 nan 0.000 0.499 135 D N 1.217 121.243 120.400 -0.624 0.000 1.390 135 D HA -0.183 4.457 4.640 -0.000 0.000 0.331 135 D C 1.210 177.239 176.300 -0.452 0.000 1.425 135 D CA 0.856 54.567 54.000 -0.482 0.000 1.163 135 D CB -0.280 40.291 40.800 -0.382 0.000 2.244 135 D HN 0.014 nan 8.370 nan 0.000 0.709 136 A N -0.629 121.963 122.820 -0.380 0.000 2.292 136 A HA -0.114 4.206 4.320 -0.000 0.000 0.205 136 A C 0.473 178.035 177.584 -0.036 0.000 1.243 136 A CA 0.122 52.065 52.037 -0.158 0.000 0.783 136 A CB -1.712 17.250 19.000 -0.063 0.000 0.760 136 A HN 0.426 nan 8.150 nan 0.000 0.498 137 Y N 1.242 121.532 120.300 -0.017 0.000 2.573 137 Y HA 0.157 4.707 4.550 -0.000 0.000 0.346 137 Y C -0.287 175.522 175.900 -0.152 0.000 1.198 137 Y CA -0.659 57.403 58.100 -0.063 0.000 1.627 137 Y CB 0.098 38.562 38.460 0.007 0.000 1.457 137 Y HN 0.354 nan 8.280 nan 0.000 0.483 138 D N 2.713 123.071 120.400 -0.070 0.000 3.118 138 D HA 0.061 4.701 4.640 -0.000 0.000 0.286 138 D C -0.183 176.012 176.300 -0.174 0.000 1.255 138 D CA -0.147 53.779 54.000 -0.123 0.000 0.748 138 D CB 0.744 41.502 40.800 -0.070 0.000 1.332 138 D HN 0.515 nan 8.370 nan 0.000 0.575 139 E N 0.658 120.653 120.200 -0.341 0.000 2.423 139 E HA 0.477 4.827 4.350 -0.000 0.000 0.198 139 E C 0.085 176.564 176.600 -0.200 0.000 1.038 139 E CA -0.170 56.065 56.400 -0.275 0.000 1.011 139 E CB 0.890 30.367 29.700 -0.371 0.000 1.118 139 E HN 0.491 nan 8.360 nan 0.000 0.451 140 A N 0.000 122.718 122.820 -0.171 0.000 2.254 140 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 140 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 140 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486