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 1zyr_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N -1.439 119.779 121.223 -0.010 0.000 3.358 2 L HA 0.580 4.920 4.340 0.000 0.000 0.169 2 L C 0.847 177.711 176.870 -0.011 0.000 1.158 2 L CA 0.402 55.236 54.840 -0.009 0.000 0.861 2 L CB -1.363 40.692 42.059 -0.008 0.000 1.597 2 L HN 0.721 nan 8.230 nan 0.000 0.580 3 D N 0.468 120.861 120.400 -0.012 0.000 2.002 3 D HA -0.073 4.567 4.640 0.000 0.000 0.260 3 D C 1.959 178.249 176.300 -0.018 0.000 1.159 3 D CA 1.254 55.246 54.000 -0.013 0.000 0.961 3 D CB 0.221 41.014 40.800 -0.012 0.000 1.222 3 D HN 0.268 nan 8.370 nan 0.000 0.500 4 S N -1.426 114.262 115.700 -0.020 0.000 2.461 4 S HA -0.269 4.201 4.470 0.000 0.000 0.249 4 S C 1.626 176.206 174.600 -0.033 0.000 1.012 4 S CA 2.015 60.198 58.200 -0.028 0.000 0.982 4 S CB -0.357 62.826 63.200 -0.028 0.000 0.764 4 S HN 0.333 nan 8.310 nan 0.000 0.506 5 K N 0.521 120.905 120.400 -0.028 0.000 2.137 5 K HA 0.200 4.520 4.320 0.000 0.000 0.202 5 K C 1.561 178.145 176.600 -0.027 0.000 1.052 5 K CA 0.699 56.969 56.287 -0.029 0.000 0.961 5 K CB -0.459 32.027 32.500 -0.024 0.000 0.741 5 K HN 0.358 nan 8.250 nan 0.000 0.452 6 L N 1.227 122.438 121.223 -0.021 0.000 2.650 6 L HA 0.133 4.473 4.340 0.000 0.000 0.235 6 L C 0.913 177.772 176.870 -0.019 0.000 1.149 6 L CA 1.060 55.889 54.840 -0.017 0.000 0.887 6 L CB -0.311 41.740 42.059 -0.012 0.000 1.021 6 L HN 0.031 nan 8.230 nan 0.000 0.441 7 K N 0.317 120.702 120.400 -0.026 0.000 2.627 7 K HA 0.276 4.596 4.320 0.000 0.000 0.212 7 K C 0.229 176.806 176.600 -0.038 0.000 1.041 7 K CA -0.001 56.268 56.287 -0.030 0.000 1.205 7 K CB -0.110 32.369 32.500 -0.036 0.000 0.936 7 K HN 0.332 nan 8.250 nan 0.000 0.489 8 A N 2.145 124.946 122.820 -0.031 0.000 2.401 8 A HA 0.314 4.634 4.320 0.000 0.000 0.259 8 A C -2.255 175.321 177.584 -0.014 0.000 1.103 8 A CA -1.267 50.751 52.037 -0.032 0.000 0.789 8 A CB -0.012 18.972 19.000 -0.025 0.000 1.035 8 A HN 0.249 nan 8.150 nan 0.000 0.491 9 P HA 0.063 nan 4.420 nan 0.000 0.264 9 P C -0.506 176.827 177.300 0.055 0.000 1.173 9 P CA 0.218 63.330 63.100 0.020 0.000 0.761 9 P CB 0.384 32.097 31.700 0.022 0.000 0.794 10 V N 5.102 125.053 119.914 0.062 0.000 2.184 10 V HA 0.094 4.214 4.120 0.000 0.000 0.262 10 V C 0.220 176.374 176.094 0.099 0.000 1.209 10 V CA -0.459 61.881 62.300 0.067 0.000 1.070 10 V CB -1.116 30.724 31.823 0.028 0.000 1.244 10 V HN 0.445 nan 8.190 nan 0.000 0.477 11 F N 4.395 124.347 119.950 0.003 0.000 2.495 11 F HA 0.202 4.729 4.527 0.000 0.000 0.339 11 F C 0.919 176.738 175.800 0.032 0.000 1.226 11 F CA 0.574 58.583 58.000 0.015 0.000 0.998 11 F CB 0.047 39.047 39.000 -0.001 0.000 1.180 11 F HN 0.451 nan 8.300 nan 0.000 0.611 12 T N 4.348 118.655 114.554 -0.412 0.000 2.944 12 T HA 0.782 5.132 4.350 0.000 0.000 0.284 12 T C -0.811 173.567 174.700 -0.536 0.000 1.010 12 T CA -0.522 61.335 62.100 -0.404 0.000 1.025 12 T CB 1.310 70.069 68.868 -0.180 0.000 1.079 12 T HN 0.290 nan 8.240 nan 0.000 0.516 13 V N 2.597 122.291 119.914 -0.367 0.000 3.114 13 V HA 0.668 4.788 4.120 0.000 0.000 0.308 13 V C -0.653 175.293 176.094 -0.246 0.000 1.168 13 V CA -1.108 61.021 62.300 -0.285 0.000 1.015 13 V CB 2.481 34.204 31.823 -0.166 0.000 1.050 13 V HN 0.910 nan 8.190 nan 0.000 0.433 14 R N 0.862 121.162 120.500 -0.334 0.000 2.575 14 R HA 0.603 4.943 4.340 0.000 0.000 0.292 14 R C -1.177 174.880 176.300 -0.406 0.000 1.246 14 R CA -0.251 55.672 56.100 -0.294 0.000 0.973 14 R CB 1.926 32.076 30.300 -0.249 0.000 1.187 14 R HN 0.760 nan 8.270 nan 0.000 0.478 15 T N 2.025 116.409 114.554 -0.283 0.000 2.886 15 T HA 0.359 4.709 4.350 0.000 0.000 0.292 15 T C -1.424 173.187 174.700 -0.147 0.000 1.012 15 T CA -0.613 61.321 62.100 -0.276 0.000 0.982 15 T CB 1.197 69.940 68.868 -0.209 0.000 1.018 15 T HN 0.336 nan 8.240 nan 0.000 0.451 16 Q N 2.624 122.356 119.800 -0.114 0.000 2.294 16 Q HA 0.543 4.883 4.340 0.000 0.000 0.264 16 Q C 0.150 176.130 176.000 -0.033 0.000 0.992 16 Q CA -0.712 55.063 55.803 -0.047 0.000 0.747 16 Q CB 1.306 30.037 28.738 -0.011 0.000 1.262 16 Q HN 1.270 nan 8.270 nan 0.000 0.452 17 G N 2.549 111.332 108.800 -0.028 0.000 2.778 17 G HA2 -0.300 3.660 3.960 0.000 0.000 0.686 17 G HA3 -0.300 3.660 3.960 0.000 0.000 0.686 17 G C 0.301 175.186 174.900 -0.026 0.000 1.309 17 G CA -0.215 44.873 45.100 -0.019 0.000 0.904 17 G HN 0.831 nan 8.290 nan 0.000 0.593 18 R N 0.405 120.898 120.500 -0.011 0.000 2.400 18 R HA 0.128 4.468 4.340 0.000 0.000 0.207 18 R C 1.046 177.342 176.300 -0.007 0.000 1.192 18 R CA 1.479 57.576 56.100 -0.004 0.000 1.181 18 R CB 0.106 30.412 30.300 0.010 0.000 0.947 18 R HN 0.488 nan 8.270 nan 0.000 0.479 19 E N 0.485 120.669 120.200 -0.026 0.000 2.175 19 E HA 0.112 4.462 4.350 0.000 0.000 0.193 19 E C -0.278 176.253 176.600 -0.116 0.000 0.962 19 E CA 0.190 56.566 56.400 -0.040 0.000 0.981 19 E CB -0.164 29.515 29.700 -0.034 0.000 1.093 19 E HN 0.358 nan 8.360 nan 0.000 0.483 20 Y N -0.316 119.767 120.300 -0.362 0.000 2.299 20 Y HA 0.459 5.009 4.550 0.000 0.000 0.335 20 Y C -0.000 175.658 175.900 -0.403 0.000 1.287 20 Y CA 0.186 57.941 58.100 -0.575 0.000 1.424 20 Y CB 1.016 39.136 38.460 -0.566 0.000 1.326 20 Y HN 0.110 nan 8.280 nan 0.000 0.567 21 G N 4.130 112.303 108.800 -1.045 0.000 2.269 21 G HA2 0.191 4.151 3.960 0.000 0.000 0.297 21 G HA3 0.191 4.151 3.960 0.000 0.000 0.297 21 G C -2.031 172.024 174.900 -1.409 0.000 1.340 21 G CA -0.757 43.727 45.100 -1.027 0.000 1.240 21 G HN 0.609 nan 8.290 nan 0.000 0.596 22 E N 0.685 120.073 120.200 -1.353 0.000 2.242 22 E HA 0.655 5.005 4.350 0.000 0.000 0.275 22 E C -1.108 174.836 176.600 -1.093 0.000 1.002 22 E CA -0.490 55.308 56.400 -1.003 0.000 0.841 22 E CB 1.744 31.083 29.700 -0.601 0.000 1.109 22 E HN 0.292 nan 8.360 nan 0.000 0.394 23 F N 0.912 120.792 119.950 -0.116 0.000 2.585 23 F HA 0.307 4.834 4.527 0.000 0.000 0.319 23 F C -0.549 175.226 175.800 -0.042 0.000 1.165 23 F CA -0.867 57.080 58.000 -0.089 0.000 0.949 23 F CB 1.372 40.404 39.000 0.054 0.000 1.218 23 F HN 0.066 nan 8.300 nan 0.000 0.453 24 V N 4.536 124.488 119.914 0.063 0.000 2.495 24 V HA 0.588 4.708 4.120 0.000 0.000 0.298 24 V C -1.085 175.061 176.094 0.087 0.000 1.031 24 V CA -0.701 61.633 62.300 0.056 0.000 0.871 24 V CB 2.121 33.938 31.823 -0.011 0.000 0.988 24 V HN 0.563 nan 8.190 nan 0.000 0.432 25 L N 4.494 125.795 121.223 0.130 0.000 2.376 25 L HA 0.759 5.099 4.340 0.000 0.000 0.275 25 L C -0.595 176.329 176.870 0.091 0.000 0.987 25 L CA 0.313 55.244 54.840 0.152 0.000 0.828 25 L CB 1.421 43.586 42.059 0.177 0.000 1.249 25 L HN 0.891 nan 8.230 nan 0.000 0.409 26 E N 5.516 125.757 120.200 0.068 0.000 2.380 26 E HA 0.508 4.858 4.350 0.000 0.000 0.281 26 E C -3.024 173.592 176.600 0.026 0.000 0.999 26 E CA -1.632 54.793 56.400 0.042 0.000 0.800 26 E CB 2.754 32.477 29.700 0.038 0.000 1.228 26 E HN 0.273 nan 8.360 nan 0.000 0.436 27 P HA 0.471 nan 4.420 nan 0.000 0.280 27 P C -0.922 176.368 177.300 -0.017 0.000 1.272 27 P CA -0.505 62.598 63.100 0.004 0.000 0.819 27 P CB 0.822 32.520 31.700 -0.005 0.000 1.122 28 L N 0.300 121.515 121.223 -0.013 0.000 2.409 28 L HA 0.383 4.723 4.340 0.000 0.000 0.262 28 L C 0.395 177.229 176.870 -0.060 0.000 0.992 28 L CA -1.103 53.703 54.840 -0.058 0.000 0.817 28 L CB 1.935 44.011 42.059 0.028 0.000 1.350 28 L HN 0.271 nan 8.230 nan 0.000 0.411 29 E N 1.388 121.451 120.200 -0.229 0.000 2.422 29 E HA -0.007 4.343 4.350 0.000 0.000 0.260 29 E C -0.112 176.610 176.600 0.204 0.000 1.108 29 E CA -0.086 56.249 56.400 -0.108 0.000 0.943 29 E CB 0.555 30.058 29.700 -0.328 0.000 0.961 29 E HN 0.352 nan 8.360 nan 0.000 0.443 30 R N 0.438 121.049 120.500 0.185 0.000 2.638 30 R HA -0.023 4.317 4.340 0.000 0.000 0.351 30 R C 0.600 177.048 176.300 0.246 0.000 0.871 30 R CA 1.275 57.487 56.100 0.186 0.000 1.091 30 R CB -0.817 29.552 30.300 0.115 0.000 0.900 30 R HN 0.704 nan 8.270 nan 0.000 0.405 31 G N 3.760 112.674 108.800 0.190 0.000 2.203 31 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 31 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 31 G C -0.099 174.766 174.900 -0.057 0.000 1.058 31 G CA -0.067 45.072 45.100 0.065 0.000 0.781 31 G HN 0.616 nan 8.290 nan 0.000 0.496 32 F N 0.005 119.957 119.950 0.003 0.000 2.553 32 F HA 0.288 4.815 4.527 0.000 0.000 0.282 32 F C 2.669 178.455 175.800 -0.023 0.000 1.089 32 F CA 1.169 59.162 58.000 -0.013 0.000 1.411 32 F CB -0.506 38.485 39.000 -0.014 0.000 1.125 32 F HN 0.226 nan 8.300 nan 0.000 0.610 33 G N 0.673 109.572 108.800 0.165 0.000 2.547 33 G HA2 -0.269 3.691 3.960 0.000 0.000 0.221 33 G HA3 -0.269 3.691 3.960 0.000 0.000 0.221 33 G C 1.687 176.581 174.900 -0.009 0.000 1.140 33 G CA 1.816 46.965 45.100 0.082 0.000 0.760 33 G HN 0.233 nan 8.290 nan 0.000 0.583 34 V N 0.943 120.864 119.914 0.012 0.000 2.229 34 V HA -0.182 3.938 4.120 0.000 0.000 0.243 34 V C 3.080 179.108 176.094 -0.110 0.000 1.042 34 V CA 2.438 64.726 62.300 -0.019 0.000 1.000 34 V CB -1.414 30.417 31.823 0.013 0.000 0.637 34 V HN 0.430 nan 8.190 nan 0.000 0.446 35 T N 0.737 115.199 114.554 -0.154 0.000 2.751 35 T HA -0.223 4.127 4.350 0.000 0.000 0.268 35 T C 1.730 176.356 174.700 -0.123 0.000 1.045 35 T CA 1.846 63.831 62.100 -0.192 0.000 1.142 35 T CB -0.344 68.288 68.868 -0.393 0.000 0.851 35 T HN 0.285 nan 8.240 nan 0.000 0.474 36 L N 0.122 121.289 121.223 -0.093 0.000 2.115 36 L HA 0.197 4.537 4.340 0.000 0.000 0.200 36 L C 3.103 179.852 176.870 -0.201 0.000 1.094 36 L CA 1.030 55.815 54.840 -0.093 0.000 0.769 36 L CB -1.382 40.655 42.059 -0.036 0.000 0.931 36 L HN 0.330 nan 8.230 nan 0.000 0.455 37 G N 0.315 108.904 108.800 -0.352 0.000 2.719 37 G HA2 -0.416 3.544 3.960 0.000 0.000 0.219 37 G HA3 -0.416 3.544 3.960 0.000 0.000 0.219 37 G C 1.249 175.761 174.900 -0.648 0.000 1.234 37 G CA 1.564 46.230 45.100 -0.723 0.000 0.788 37 G HN 0.421 nan 8.290 nan 0.000 0.619 38 N N 0.963 119.331 118.700 -0.553 0.000 2.055 38 N HA -0.178 4.562 4.740 0.000 0.000 0.200 38 N C -0.158 175.324 175.510 -0.046 0.000 1.037 38 N CA 2.247 55.232 53.050 -0.107 0.000 0.881 38 N CB -0.573 37.921 38.487 0.011 0.000 1.075 38 N HN 0.220 nan 8.380 nan 0.000 0.470 39 P HA -0.168 nan 4.420 nan 0.000 0.214 39 P C 1.445 178.726 177.300 -0.032 0.000 1.169 39 P CA 1.334 64.412 63.100 -0.037 0.000 0.908 39 P CB -0.146 31.526 31.700 -0.046 0.000 0.791 40 L N -1.178 120.010 121.223 -0.059 0.000 2.081 40 L HA -0.228 4.112 4.340 0.000 0.000 0.212 40 L C 2.828 179.701 176.870 0.005 0.000 1.080 40 L CA 1.589 56.404 54.840 -0.041 0.000 0.754 40 L CB -0.837 41.180 42.059 -0.071 0.000 0.893 40 L HN -0.030 nan 8.230 nan 0.000 0.433 41 R N 0.995 121.507 120.500 0.020 0.000 2.082 41 R HA -0.193 4.147 4.340 0.000 0.000 0.234 41 R C 2.514 178.871 176.300 0.095 0.000 1.136 41 R CA 1.834 58.004 56.100 0.116 0.000 0.935 41 R CB -0.170 30.272 30.300 0.238 0.000 0.842 41 R HN 0.259 nan 8.270 nan 0.000 0.430 42 R N 0.156 120.698 120.500 0.071 0.000 2.105 42 R HA -0.108 4.232 4.340 0.000 0.000 0.239 42 R C 2.339 178.662 176.300 0.038 0.000 1.135 42 R CA 1.470 57.601 56.100 0.053 0.000 0.967 42 R CB -0.322 30.000 30.300 0.035 0.000 0.861 42 R HN 0.310 nan 8.270 nan 0.000 0.442 43 I N 0.913 121.497 120.570 0.024 0.000 2.133 43 I HA -0.224 3.946 4.170 0.000 0.000 0.238 43 I C 2.242 178.382 176.117 0.039 0.000 1.074 43 I CA 1.439 62.748 61.300 0.016 0.000 1.342 43 I CB -0.888 37.112 38.000 -0.001 0.000 1.053 43 I HN 0.187 nan 8.210 nan 0.000 0.404 44 L N 0.120 121.374 121.223 0.052 0.000 2.447 44 L HA -0.162 4.178 4.340 0.000 0.000 0.225 44 L C 2.173 179.097 176.870 0.090 0.000 1.148 44 L CA 0.778 55.662 54.840 0.074 0.000 0.808 44 L CB -0.279 41.838 42.059 0.097 0.000 0.928 44 L HN 0.246 nan 8.230 nan 0.000 0.448 45 L N -2.080 119.194 121.223 0.084 0.000 2.585 45 L HA 0.066 4.406 4.340 0.000 0.000 0.226 45 L C 1.783 178.705 176.870 0.087 0.000 1.113 45 L CA 0.348 55.240 54.840 0.088 0.000 0.876 45 L CB 0.079 42.185 42.059 0.079 0.000 1.072 45 L HN 0.306 nan 8.230 nan 0.000 0.468 46 S N -3.342 112.403 115.700 0.075 0.000 3.952 46 S HA 0.021 4.492 4.470 0.000 0.000 0.211 46 S C 1.701 176.335 174.600 0.056 0.000 1.098 46 S CA 0.360 58.605 58.200 0.075 0.000 0.954 46 S CB 0.018 63.255 63.200 0.061 0.000 1.222 46 S HN 0.052 nan 8.310 nan 0.000 0.585 47 S N 2.551 118.275 115.700 0.040 0.000 2.413 47 S HA -0.025 4.445 4.470 0.000 0.000 0.237 47 S C 0.848 175.467 174.600 0.031 0.000 1.044 47 S CA 1.165 59.385 58.200 0.034 0.000 1.024 47 S CB -0.924 62.298 63.200 0.037 0.000 0.829 47 S HN 0.547 nan 8.310 nan 0.000 0.475 48 I N 3.418 124.012 120.570 0.041 0.000 2.517 48 I HA 0.120 4.290 4.170 0.000 0.000 0.285 48 I C -2.333 173.804 176.117 0.033 0.000 1.106 48 I CA -2.042 59.281 61.300 0.038 0.000 1.402 48 I CB 0.348 38.378 38.000 0.050 0.000 1.399 48 I HN -0.005 nan 8.210 nan 0.000 0.535 49 P HA 0.298 nan 4.420 nan 0.000 0.273 49 P C 0.212 177.525 177.300 0.021 0.000 1.250 49 P CA -0.092 63.002 63.100 -0.010 0.000 0.793 49 P CB 0.864 32.552 31.700 -0.020 0.000 1.011 50 G N -0.862 107.956 108.800 0.030 0.000 2.435 50 G HA2 0.545 4.505 3.960 0.000 0.000 0.228 50 G HA3 0.545 4.505 3.960 0.000 0.000 0.228 50 G C -1.704 173.207 174.900 0.019 0.000 1.198 50 G CA -0.369 44.745 45.100 0.024 0.000 0.948 50 G HN 0.572 nan 8.290 nan 0.000 0.487 51 T N -1.681 112.868 114.554 -0.007 0.000 2.923 51 T HA 0.927 5.277 4.350 0.000 0.000 0.311 51 T C -0.565 174.095 174.700 -0.066 0.000 1.183 51 T CA 0.061 62.120 62.100 -0.068 0.000 1.020 51 T CB 1.618 70.286 68.868 -0.333 0.000 1.165 51 T HN 2.382 nan 8.240 nan 0.000 0.482 52 A N 1.151 123.911 122.820 -0.101 0.000 2.586 52 A HA 0.634 4.954 4.320 0.000 0.000 0.296 52 A C -0.704 176.779 177.584 -0.169 0.000 1.040 52 A CA -0.885 51.059 52.037 -0.156 0.000 0.701 52 A CB 0.714 19.582 19.000 -0.220 0.000 1.277 52 A HN 0.943 nan 8.150 nan 0.000 0.413 53 V N 1.180 121.017 119.914 -0.129 0.000 2.788 53 V HA 0.316 4.436 4.120 0.000 0.000 0.307 53 V C 1.444 177.455 176.094 -0.140 0.000 1.069 53 V CA 1.581 63.820 62.300 -0.101 0.000 1.173 53 V CB 1.233 33.015 31.823 -0.069 0.000 0.925 53 V HN 1.217 nan 8.190 nan 0.000 0.492 54 T N 1.595 116.076 114.554 -0.120 0.000 2.966 54 T HA 0.187 4.537 4.350 0.000 0.000 0.254 54 T C 0.391 175.041 174.700 -0.082 0.000 0.961 54 T CA 0.669 62.666 62.100 -0.172 0.000 0.915 54 T CB 0.213 68.898 68.868 -0.306 0.000 1.186 54 T HN 0.670 nan 8.240 nan 0.000 0.505 55 S N 0.553 116.231 115.700 -0.037 0.000 2.546 55 S HA 0.716 5.186 4.470 0.000 0.000 0.272 55 S C -1.550 173.074 174.600 0.040 0.000 1.140 55 S CA -0.464 57.743 58.200 0.013 0.000 0.920 55 S CB 1.686 64.888 63.200 0.004 0.000 1.083 55 S HN 0.136 nan 8.310 nan 0.000 0.476 56 V N 4.598 124.549 119.914 0.062 0.000 2.769 56 V HA 0.663 4.783 4.120 0.000 0.000 0.312 56 V C -1.471 174.726 176.094 0.172 0.000 1.061 56 V CA -0.712 61.645 62.300 0.094 0.000 0.931 56 V CB 1.903 33.760 31.823 0.056 0.000 1.010 56 V HN 0.866 nan 8.190 nan 0.000 0.433 57 Y N 4.476 124.785 120.300 0.015 0.000 2.354 57 Y HA 0.663 5.213 4.550 0.000 0.000 0.330 57 Y C -1.127 174.780 175.900 0.012 0.000 1.011 57 Y CA -1.525 56.581 58.100 0.011 0.000 1.099 57 Y CB 1.513 39.980 38.460 0.012 0.000 1.179 57 Y HN 0.438 nan 8.280 nan 0.000 0.442 58 I N 7.936 128.258 120.570 -0.412 0.000 2.437 58 I HA 0.166 4.336 4.170 0.000 0.000 0.279 58 I C 0.592 176.410 176.117 -0.499 0.000 1.028 58 I CA -0.518 60.561 61.300 -0.369 0.000 1.142 58 I CB 0.769 38.669 38.000 -0.167 0.000 1.266 58 I HN 0.978 nan 8.210 nan 0.000 0.461 59 E N 5.173 125.056 120.200 -0.528 0.000 3.584 59 E HA -0.375 3.975 4.350 0.000 0.000 0.469 59 E C -0.159 176.271 176.600 -0.284 0.000 1.660 59 E CA 2.397 58.578 56.400 -0.364 0.000 1.351 59 E CB -0.554 29.035 29.700 -0.184 0.000 1.284 59 E HN 0.565 nan 8.360 nan 0.000 0.397 60 D N 0.636 120.953 120.400 -0.139 0.000 2.323 60 D HA 0.089 4.729 4.640 0.000 0.000 0.209 60 D C 0.408 176.689 176.300 -0.031 0.000 0.973 60 D CA 0.777 54.743 54.000 -0.055 0.000 0.874 60 D CB 0.041 40.822 40.800 -0.031 0.000 0.930 60 D HN 0.135 nan 8.370 nan 0.000 0.521 61 V N 3.189 123.062 119.914 -0.067 0.000 2.475 61 V HA -0.120 4.000 4.120 0.000 0.000 0.292 61 V C 1.513 177.638 176.094 0.051 0.000 1.003 61 V CA 0.052 62.342 62.300 -0.017 0.000 1.120 61 V CB -0.003 31.792 31.823 -0.047 0.000 0.937 61 V HN -0.025 nan 8.190 nan 0.000 0.476 62 L N 3.886 125.180 121.223 0.117 0.000 2.208 62 L HA 0.357 4.697 4.340 0.000 0.000 0.196 62 L C 1.186 178.196 176.870 0.233 0.000 1.130 62 L CA 0.831 55.794 54.840 0.206 0.000 0.791 62 L CB -1.272 40.964 42.059 0.295 0.000 0.969 62 L HN 0.541 nan 8.230 nan 0.000 0.468 63 H N -0.202 118.891 119.070 0.037 0.000 2.307 63 H HA 0.188 4.744 4.556 0.000 0.000 0.349 63 H C 1.100 176.404 175.328 -0.039 0.000 1.754 63 H CA 0.242 56.310 56.048 0.032 0.000 1.431 63 H CB 0.316 30.133 29.762 0.091 0.000 1.666 63 H HN 0.324 nan 8.280 nan 0.000 0.582 64 E N -0.359 119.839 120.200 -0.004 0.000 2.276 64 E HA 0.033 4.383 4.350 0.000 0.000 0.193 64 E C -0.394 175.928 176.600 -0.464 0.000 0.983 64 E CA 0.150 56.345 56.400 -0.341 0.000 0.861 64 E CB 0.319 29.633 29.700 -0.643 0.000 0.817 64 E HN 0.399 nan 8.360 nan 0.000 0.485 65 F N 0.867 120.876 119.950 0.098 0.000 2.434 65 F HA 0.392 4.919 4.527 0.000 0.000 0.316 65 F C -0.062 175.759 175.800 0.034 0.000 1.222 65 F CA -0.640 57.394 58.000 0.057 0.000 1.207 65 F CB 1.057 40.087 39.000 0.051 0.000 1.466 65 F HN -0.196 nan 8.300 nan 0.000 0.545 66 S N -0.419 115.357 115.700 0.125 0.000 2.841 66 S HA 0.752 5.222 4.470 0.000 0.000 0.318 66 S C -0.408 174.217 174.600 0.041 0.000 1.127 66 S CA -0.767 57.473 58.200 0.066 0.000 0.883 66 S CB 2.351 65.572 63.200 0.035 0.000 1.271 66 S HN 0.315 nan 8.310 nan 0.000 0.567 67 T N 0.433 114.998 114.554 0.018 0.000 2.864 67 T HA 0.721 5.071 4.350 0.000 0.000 0.299 67 T C -1.906 172.792 174.700 -0.003 0.000 1.166 67 T CA -0.578 61.529 62.100 0.010 0.000 1.007 67 T CB 0.621 69.496 68.868 0.013 0.000 1.219 67 T HN 0.446 nan 8.240 nan 0.000 0.506 68 I N 3.631 124.196 120.570 -0.008 0.000 2.447 68 I HA 0.367 4.537 4.170 0.000 0.000 0.287 68 I C -2.443 173.666 176.117 -0.013 0.000 1.023 68 I CA -2.539 58.752 61.300 -0.016 0.000 1.083 68 I CB 2.437 40.421 38.000 -0.027 0.000 1.245 68 I HN 0.442 nan 8.210 nan 0.000 0.434 69 P HA 0.103 nan 4.420 nan 0.000 0.265 69 P C 0.811 178.104 177.300 -0.012 0.000 1.193 69 P CA 0.632 63.726 63.100 -0.010 0.000 0.765 69 P CB 0.649 32.343 31.700 -0.010 0.000 0.823 70 G N 1.423 110.219 108.800 -0.008 0.000 2.159 70 G HA2 -0.193 3.767 3.960 0.000 0.000 0.256 70 G HA3 -0.193 3.767 3.960 0.000 0.000 0.256 70 G C -0.080 174.814 174.900 -0.009 0.000 0.977 70 G CA -0.142 44.954 45.100 -0.008 0.000 0.652 70 G HN 0.525 nan 8.290 nan 0.000 0.531 71 V N 1.115 121.023 119.914 -0.009 0.000 2.357 71 V HA 0.364 4.484 4.120 0.000 0.000 0.281 71 V C 1.374 177.468 176.094 -0.000 0.000 1.015 71 V CA 0.140 62.434 62.300 -0.010 0.000 0.827 71 V CB 1.360 33.171 31.823 -0.019 0.000 1.018 71 V HN 0.382 nan 8.190 nan 0.000 0.432 72 K N 2.767 123.172 120.400 0.008 0.000 2.152 72 K HA -0.104 4.216 4.320 0.000 0.000 0.206 72 K C 0.971 177.583 176.600 0.020 0.000 1.048 72 K CA 1.212 57.510 56.287 0.018 0.000 0.933 72 K CB 0.391 32.910 32.500 0.031 0.000 0.721 72 K HN 0.700 nan 8.250 nan 0.000 0.447 73 E N 1.151 121.359 120.200 0.013 0.000 2.397 73 E HA 0.019 4.369 4.350 0.000 0.000 0.254 73 E C -0.434 176.173 176.600 0.011 0.000 1.231 73 E CA -0.095 56.312 56.400 0.013 0.000 0.954 73 E CB 0.436 30.132 29.700 -0.006 0.000 1.024 73 E HN 0.216 nan 8.360 nan 0.000 0.481 74 D N -1.512 118.897 120.400 0.016 0.000 2.374 74 D HA 0.210 4.850 4.640 0.000 0.000 0.239 74 D C 0.845 177.151 176.300 0.010 0.000 0.991 74 D CA -0.726 53.287 54.000 0.021 0.000 0.960 74 D CB 1.569 42.392 40.800 0.038 0.000 1.284 74 D HN 0.036 nan 8.370 nan 0.000 0.512 75 V N 1.235 121.154 119.914 0.008 0.000 2.216 75 V HA -0.196 3.924 4.120 0.000 0.000 0.243 75 V C 2.375 178.455 176.094 -0.024 0.000 1.044 75 V CA 1.638 63.929 62.300 -0.016 0.000 0.995 75 V CB -0.750 31.056 31.823 -0.028 0.000 0.633 75 V HN 0.615 nan 8.190 nan 0.000 0.446 76 V N -0.095 119.802 119.914 -0.028 0.000 2.736 76 V HA -0.299 3.821 4.120 0.000 0.000 0.262 76 V C 2.330 178.427 176.094 0.005 0.000 1.114 76 V CA 2.229 64.511 62.300 -0.031 0.000 1.133 76 V CB -0.777 31.064 31.823 0.030 0.000 0.703 76 V HN 0.643 nan 8.190 nan 0.000 0.495 77 E N -0.405 119.803 120.200 0.015 0.000 2.201 77 E HA 0.041 4.391 4.350 0.000 0.000 0.193 77 E C 2.146 178.752 176.600 0.011 0.000 0.957 77 E CA 0.320 56.732 56.400 0.021 0.000 0.858 77 E CB 0.117 29.835 29.700 0.030 0.000 0.816 77 E HN 0.595 nan 8.360 nan 0.000 0.475 78 I N 2.106 122.676 120.570 -0.000 0.000 2.423 78 I HA -0.259 3.911 4.170 0.000 0.000 0.254 78 I C 2.460 178.578 176.117 0.002 0.000 1.151 78 I CA 1.003 62.298 61.300 -0.008 0.000 1.421 78 I CB -0.232 37.757 38.000 -0.018 0.000 1.079 78 I HN 0.232 nan 8.210 nan 0.000 0.431 79 I N -2.355 118.214 120.570 -0.002 0.000 3.228 79 I HA -0.032 4.138 4.170 0.000 0.000 0.279 79 I C 2.217 178.337 176.117 0.004 0.000 1.221 79 I CA 0.630 61.929 61.300 -0.000 0.000 1.458 79 I CB -0.122 37.868 38.000 -0.017 0.000 1.105 79 I HN 0.086 nan 8.210 nan 0.000 0.445 80 L N 1.971 123.200 121.223 0.009 0.000 2.291 80 L HA 0.031 4.371 4.340 0.000 0.000 0.214 80 L C 1.496 178.381 176.870 0.024 0.000 1.120 80 L CA 1.772 56.624 54.840 0.020 0.000 0.799 80 L CB -0.767 41.308 42.059 0.027 0.000 0.925 80 L HN 0.221 nan 8.230 nan 0.000 0.446 81 N N -1.813 116.900 118.700 0.022 0.000 2.336 81 N HA 0.115 4.855 4.740 0.000 0.000 0.189 81 N C 1.421 176.944 175.510 0.022 0.000 1.113 81 N CA 0.262 53.329 53.050 0.027 0.000 0.858 81 N CB 0.187 38.688 38.487 0.024 0.000 0.970 81 N HN 0.298 nan 8.380 nan 0.000 0.471 82 L N 0.145 121.376 121.223 0.014 0.000 2.202 82 L HA 0.076 4.416 4.340 0.000 0.000 0.205 82 L C 1.704 178.564 176.870 -0.018 0.000 1.083 82 L CA 0.671 55.511 54.840 0.001 0.000 0.790 82 L CB -0.104 41.959 42.059 0.006 0.000 0.942 82 L HN 0.067 nan 8.230 nan 0.000 0.452 83 K N 0.270 120.665 120.400 -0.009 0.000 2.152 83 K HA -0.244 4.076 4.320 0.000 0.000 0.206 83 K C 1.833 178.430 176.600 -0.004 0.000 1.048 83 K CA 1.384 57.663 56.287 -0.013 0.000 0.933 83 K CB -0.080 32.428 32.500 0.013 0.000 0.721 83 K HN 0.101 nan 8.250 nan 0.000 0.447 84 E N 1.027 121.232 120.200 0.008 0.000 2.274 84 E HA -0.064 4.286 4.350 0.000 0.000 0.194 84 E C 0.039 176.641 176.600 0.003 0.000 0.996 84 E CA 0.084 56.494 56.400 0.016 0.000 0.840 84 E CB 0.063 29.780 29.700 0.029 0.000 0.772 84 E HN 0.055 nan 8.360 nan 0.000 0.491 85 L N 0.650 121.863 121.223 -0.017 0.000 2.453 85 L HA 0.180 4.520 4.340 0.000 0.000 0.272 85 L C -0.643 176.195 176.870 -0.052 0.000 1.182 85 L CA 0.136 54.951 54.840 -0.041 0.000 0.858 85 L CB 1.286 43.295 42.059 -0.084 0.000 1.120 85 L HN -0.100 nan 8.230 nan 0.000 0.474 86 V N 7.120 127.005 119.914 -0.049 0.000 2.483 86 V HA 0.727 4.847 4.120 0.000 0.000 0.297 86 V C -0.768 175.286 176.094 -0.066 0.000 1.027 86 V CA -0.038 62.231 62.300 -0.052 0.000 0.855 86 V CB 1.840 33.649 31.823 -0.022 0.000 0.995 86 V HN 0.837 nan 8.190 nan 0.000 0.424 87 V N 4.337 124.192 119.914 -0.099 0.000 3.001 87 V HA 0.813 4.933 4.120 0.000 0.000 0.314 87 V C -0.663 175.324 176.094 -0.178 0.000 1.099 87 V CA -1.005 61.238 62.300 -0.095 0.000 0.989 87 V CB 2.052 33.838 31.823 -0.061 0.000 1.040 87 V HN 1.044 nan 8.190 nan 0.000 0.434 88 R N 1.360 121.792 120.500 -0.114 0.000 2.725 88 R HA 0.718 5.058 4.340 0.000 0.000 0.277 88 R C -1.784 174.561 176.300 0.076 0.000 0.987 88 R CA -0.545 55.461 56.100 -0.157 0.000 0.901 88 R CB 1.966 32.237 30.300 -0.048 0.000 1.207 88 R HN 0.700 nan 8.270 nan 0.000 0.463 89 F N 2.110 122.068 119.950 0.014 0.000 2.518 89 F HA 0.449 4.976 4.527 0.000 0.000 0.338 89 F C 0.746 176.553 175.800 0.012 0.000 1.065 89 F CA -1.080 56.927 58.000 0.011 0.000 1.012 89 F CB 0.698 39.705 39.000 0.012 0.000 1.297 89 F HN 0.411 nan 8.300 nan 0.000 0.489 90 L N 0.509 121.866 121.223 0.223 0.000 2.685 90 L HA 0.311 4.651 4.340 0.000 0.000 0.235 90 L C -0.554 176.372 176.870 0.094 0.000 1.070 90 L CA 0.480 55.392 54.840 0.120 0.000 0.888 90 L CB -0.270 41.837 42.059 0.079 0.000 1.203 90 L HN 0.763 nan 8.230 nan 0.000 0.499 91 N N -3.081 115.675 118.700 0.092 0.000 2.284 91 N HA 0.456 5.196 4.740 0.000 0.000 0.289 91 N C -2.545 173.003 175.510 0.063 0.000 1.179 91 N CA -1.824 51.261 53.050 0.059 0.000 0.774 91 N CB 0.757 39.260 38.487 0.026 0.000 1.548 91 N HN -0.352 nan 8.380 nan 0.000 0.473 92 P HA -0.094 nan 4.420 nan 0.000 0.223 92 P C 0.633 177.945 177.300 0.020 0.000 1.144 92 P CA 0.992 64.119 63.100 0.045 0.000 0.783 92 P CB 0.225 31.944 31.700 0.032 0.000 0.771 93 S N -0.911 114.789 115.700 -0.001 0.000 2.803 93 S HA 0.049 4.519 4.470 0.000 0.000 0.226 93 S C 0.229 174.796 174.600 -0.054 0.000 0.962 93 S CA 0.032 58.219 58.200 -0.022 0.000 0.968 93 S CB -1.218 61.967 63.200 -0.025 0.000 0.786 93 S HN -0.034 nan 8.310 nan 0.000 0.527 94 L N 1.508 122.697 121.223 -0.056 0.000 2.415 94 L HA 0.475 4.815 4.340 0.000 0.000 0.268 94 L C 0.265 177.105 176.870 -0.049 0.000 0.984 94 L CA -0.335 54.411 54.840 -0.157 0.000 0.853 94 L CB 1.903 43.751 42.059 -0.352 0.000 1.215 94 L HN 0.007 nan 8.230 nan 0.000 0.419 95 Q N -0.053 119.730 119.800 -0.029 0.000 2.477 95 Q HA 0.186 4.526 4.340 0.000 0.000 0.252 95 Q C 0.476 176.536 176.000 0.101 0.000 0.869 95 Q CA 0.253 56.106 55.803 0.082 0.000 0.969 95 Q CB 1.313 30.078 28.738 0.044 0.000 1.144 95 Q HN 0.537 nan 8.270 nan 0.000 0.577 96 T N 0.260 114.812 114.554 -0.003 0.000 2.848 96 T HA 0.619 4.969 4.350 0.000 0.000 0.285 96 T C -1.643 173.012 174.700 -0.075 0.000 0.995 96 T CA -0.647 61.456 62.100 0.005 0.000 0.970 96 T CB 1.195 70.065 68.868 0.004 0.000 0.976 96 T HN -0.105 nan 8.240 nan 0.000 0.441 97 V N 5.246 125.132 119.914 -0.046 0.000 2.498 97 V HA 0.317 4.437 4.120 0.000 0.000 0.283 97 V C 0.206 176.302 176.094 0.003 0.000 1.015 97 V CA -0.883 61.369 62.300 -0.079 0.000 0.867 97 V CB 1.664 33.361 31.823 -0.208 0.000 1.025 97 V HN 1.003 nan 8.190 nan 0.000 0.441 98 T N 6.368 120.929 114.554 0.011 0.000 2.855 98 T HA 0.347 4.697 4.350 0.000 0.000 0.290 98 T C -0.063 174.680 174.700 0.071 0.000 0.941 98 T CA 0.120 62.246 62.100 0.044 0.000 1.030 98 T CB 0.166 69.058 68.868 0.041 0.000 0.935 98 T HN 0.335 nan 8.240 nan 0.000 0.564 99 L N 4.775 126.055 121.223 0.096 0.000 2.436 99 L HA 0.557 4.897 4.340 0.000 0.000 0.265 99 L C -0.662 176.381 176.870 0.287 0.000 1.168 99 L CA -0.059 54.883 54.840 0.170 0.000 0.815 99 L CB 0.481 42.607 42.059 0.112 0.000 1.109 99 L HN 0.417 nan 8.230 nan 0.000 0.462 100 L N 4.057 125.467 121.223 0.311 0.000 2.283 100 L HA 0.765 5.105 4.340 0.000 0.000 0.259 100 L C -0.997 175.863 176.870 -0.016 0.000 1.027 100 L CA -0.523 54.427 54.840 0.183 0.000 0.828 100 L CB 1.695 43.801 42.059 0.079 0.000 1.380 100 L HN 0.577 nan 8.230 nan 0.000 0.425 101 L N 0.823 121.889 121.223 -0.261 0.000 2.591 101 L HA 0.660 5.000 4.340 0.000 0.000 0.257 101 L C -1.630 175.072 176.870 -0.280 0.000 0.935 101 L CA -0.329 54.208 54.840 -0.505 0.000 0.873 101 L CB 1.884 43.191 42.059 -1.253 0.000 1.397 101 L HN 0.696 nan 8.230 nan 0.000 0.414 102 K N 3.878 124.150 120.400 -0.214 0.000 2.525 102 K HA 0.917 5.237 4.320 0.000 0.000 0.254 102 K C -2.014 174.514 176.600 -0.119 0.000 0.934 102 K CA -0.124 56.080 56.287 -0.138 0.000 0.802 102 K CB 2.262 34.708 32.500 -0.089 0.000 1.295 102 K HN 0.883 nan 8.250 nan 0.000 0.433 103 A N 2.969 125.729 122.820 -0.099 0.000 2.601 103 A HA 0.667 4.987 4.320 0.000 0.000 0.291 103 A C -1.687 175.861 177.584 -0.060 0.000 1.075 103 A CA -0.722 51.270 52.037 -0.076 0.000 0.671 103 A CB 1.622 20.571 19.000 -0.085 0.000 1.277 103 A HN 0.762 nan 8.150 nan 0.000 0.417 104 E N -0.807 119.366 120.200 -0.044 0.000 2.456 104 E HA 0.604 4.954 4.350 0.000 0.000 0.278 104 E C 0.120 176.705 176.600 -0.025 0.000 1.034 104 E CA -0.313 56.067 56.400 -0.034 0.000 0.846 104 E CB 1.862 31.544 29.700 -0.031 0.000 1.460 104 E HN 2.295 nan 8.360 nan 0.000 0.463 105 G N 0.821 109.610 108.800 -0.020 0.000 2.914 105 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 105 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 105 G C -2.509 172.384 174.900 -0.010 0.000 1.449 105 G CA -0.928 44.164 45.100 -0.013 0.000 0.925 105 G HN 0.342 nan 8.290 nan 0.000 0.555 106 P HA 0.250 nan 4.420 nan 0.000 0.256 106 P C 0.038 177.340 177.300 0.002 0.000 1.173 106 P CA 1.074 64.174 63.100 0.001 0.000 0.768 106 P CB 0.425 32.127 31.700 0.002 0.000 0.758 107 K N 2.469 122.873 120.400 0.007 0.000 2.653 107 K HA 0.156 4.476 4.320 0.000 0.000 0.274 107 K C -1.203 175.412 176.600 0.025 0.000 0.974 107 K CA -0.517 55.777 56.287 0.011 0.000 0.868 107 K CB 1.370 33.868 32.500 -0.004 0.000 1.408 107 K HN 0.205 nan 8.250 nan 0.000 0.397 108 E N 2.622 122.851 120.200 0.048 0.000 2.597 108 E HA 0.144 4.494 4.350 0.000 0.000 0.235 108 E C -0.570 176.072 176.600 0.070 0.000 1.155 108 E CA -0.490 55.971 56.400 0.102 0.000 1.199 108 E CB 1.162 30.958 29.700 0.160 0.000 1.409 108 E HN 0.248 nan 8.360 nan 0.000 0.453 109 V N 2.878 122.791 119.914 -0.001 0.000 2.555 109 V HA -0.150 3.970 4.120 0.000 0.000 0.299 109 V C 0.701 176.780 176.094 -0.024 0.000 1.012 109 V CA 1.071 63.352 62.300 -0.032 0.000 1.180 109 V CB -0.135 31.638 31.823 -0.084 0.000 0.887 109 V HN 0.449 nan 8.190 nan 0.000 0.476 110 K N 3.726 124.146 120.400 0.034 0.000 2.531 110 K HA 0.725 5.045 4.320 0.000 0.000 0.265 110 K C 1.292 177.975 176.600 0.138 0.000 1.045 110 K CA -0.274 56.063 56.287 0.083 0.000 1.040 110 K CB 0.664 33.234 32.500 0.117 0.000 1.436 110 K HN 0.500 nan 8.250 nan 0.000 0.571 111 A N 0.841 123.765 122.820 0.174 0.000 2.208 111 A HA -0.060 4.260 4.320 0.000 0.000 0.209 111 A C 1.653 179.411 177.584 0.290 0.000 1.161 111 A CA 0.716 52.912 52.037 0.265 0.000 0.782 111 A CB -0.561 18.517 19.000 0.131 0.000 0.816 111 A HN 0.645 nan 8.150 nan 0.000 0.477 112 R N -0.860 119.752 120.500 0.187 0.000 2.246 112 R HA 0.083 4.423 4.340 0.000 0.000 0.199 112 R C -0.175 176.208 176.300 0.138 0.000 0.984 112 R CA 0.812 57.001 56.100 0.149 0.000 1.015 112 R CB -0.272 30.084 30.300 0.092 0.000 0.930 112 R HN 0.156 nan 8.270 nan 0.000 0.475 113 D N 0.829 121.288 120.400 0.098 0.000 2.344 113 D HA 0.033 4.673 4.640 0.000 0.000 0.242 113 D C -0.812 175.420 176.300 -0.112 0.000 1.159 113 D CA 0.448 54.435 54.000 -0.022 0.000 0.859 113 D CB -0.071 40.671 40.800 -0.096 0.000 0.925 113 D HN 0.134 nan 8.370 nan 0.000 0.510 114 F N 0.936 120.894 119.950 0.014 0.000 2.410 114 F HA 0.182 4.709 4.527 0.000 0.000 0.349 114 F C 0.261 176.072 175.800 0.018 0.000 1.117 114 F CA -1.403 56.607 58.000 0.016 0.000 1.104 114 F CB 0.988 40.002 39.000 0.023 0.000 1.122 114 F HN -0.203 nan 8.300 nan 0.000 0.483 115 L N 4.789 126.102 121.223 0.151 0.000 2.654 115 L HA 0.262 4.602 4.340 0.000 0.000 0.271 115 L C -2.320 174.620 176.870 0.118 0.000 1.169 115 L CA -1.766 53.134 54.840 0.100 0.000 0.947 115 L CB -1.436 40.659 42.059 0.060 0.000 1.232 115 L HN 0.332 nan 8.230 nan 0.000 0.486 116 P HA 0.016 nan 4.420 nan 0.000 0.274 116 P C -0.670 176.665 177.300 0.059 0.000 1.224 116 P CA 0.070 63.217 63.100 0.077 0.000 0.803 116 P CB 0.395 32.130 31.700 0.059 0.000 0.876 117 V N 0.379 120.321 119.914 0.048 0.000 2.577 117 V HA 0.300 4.420 4.120 0.000 0.000 0.294 117 V C 0.985 177.091 176.094 0.020 0.000 1.052 117 V CA -0.103 62.212 62.300 0.024 0.000 0.891 117 V CB 1.039 32.867 31.823 0.009 0.000 1.017 117 V HN 0.716 nan 8.190 nan 0.000 0.436 118 A N 2.756 125.583 122.820 0.011 0.000 1.985 118 A HA -0.239 4.081 4.320 0.000 0.000 0.223 118 A C 1.523 179.116 177.584 0.014 0.000 1.189 118 A CA 2.788 54.831 52.037 0.012 0.000 0.658 118 A CB -0.203 18.799 19.000 0.003 0.000 0.820 118 A HN 0.835 nan 8.150 nan 0.000 0.464 119 D N -1.759 118.642 120.400 0.001 0.000 2.392 119 D HA 0.216 4.856 4.640 0.000 0.000 0.206 119 D C 0.210 176.547 176.300 0.060 0.000 1.046 119 D CA 0.268 54.274 54.000 0.011 0.000 0.865 119 D CB 0.274 41.054 40.800 -0.034 0.000 0.969 119 D HN 0.231 nan 8.370 nan 0.000 0.509 120 V N 1.056 121.009 119.914 0.064 0.000 2.532 120 V HA 0.346 4.466 4.120 0.000 0.000 0.295 120 V C 0.090 176.259 176.094 0.126 0.000 1.041 120 V CA -0.783 61.618 62.300 0.169 0.000 0.926 120 V CB 2.451 34.377 31.823 0.171 0.000 0.992 120 V HN -0.067 nan 8.190 nan 0.000 0.457 121 E N 3.299 123.579 120.200 0.134 0.000 2.266 121 E HA 0.554 4.904 4.350 0.000 0.000 0.268 121 E C -1.580 175.053 176.600 0.056 0.000 0.879 121 E CA -0.771 55.677 56.400 0.079 0.000 0.762 121 E CB 2.078 31.817 29.700 0.064 0.000 1.199 121 E HN 0.650 nan 8.360 nan 0.000 0.422 122 I N 5.245 125.839 120.570 0.041 0.000 2.307 122 I HA 0.117 4.287 4.170 0.000 0.000 0.289 122 I C 0.957 177.085 176.117 0.018 0.000 1.021 122 I CA -0.543 60.768 61.300 0.018 0.000 1.224 122 I CB 1.199 39.209 38.000 0.017 0.000 1.376 122 I HN 0.621 nan 8.210 nan 0.000 0.470 123 M N 4.318 123.922 119.600 0.007 0.000 2.618 123 M HA 0.072 4.552 4.480 0.000 0.000 0.240 123 M C 0.524 176.834 176.300 0.015 0.000 1.123 123 M CA 0.733 56.040 55.300 0.011 0.000 1.060 123 M CB -0.897 31.706 32.600 0.004 0.000 1.535 123 M HN 0.470 nan 8.290 nan 0.000 0.507 124 N N 0.283 118.992 118.700 0.014 0.000 2.646 124 N HA 0.201 4.941 4.740 0.000 0.000 0.303 124 N C -2.170 173.364 175.510 0.040 0.000 1.921 124 N CA -1.055 52.010 53.050 0.024 0.000 0.872 124 N CB 1.012 39.508 38.487 0.016 0.000 1.327 124 N HN -0.044 nan 8.380 nan 0.000 0.492 125 P HA -0.076 nan 4.420 nan 0.000 0.216 125 P C 0.539 177.884 177.300 0.076 0.000 1.150 125 P CA 1.132 64.272 63.100 0.067 0.000 0.843 125 P CB 0.363 32.098 31.700 0.058 0.000 0.787 126 D N -0.599 119.840 120.400 0.065 0.000 2.400 126 D HA 0.042 4.682 4.640 0.000 0.000 0.243 126 D C 0.173 176.526 176.300 0.088 0.000 1.184 126 D CA -0.054 53.989 54.000 0.071 0.000 0.853 126 D CB -0.285 40.547 40.800 0.053 0.000 0.944 126 D HN 0.083 nan 8.370 nan 0.000 0.501 127 L N 1.265 122.545 121.223 0.094 0.000 2.319 127 L HA 0.149 4.489 4.340 0.000 0.000 0.280 127 L C -0.323 176.633 176.870 0.144 0.000 1.099 127 L CA -0.340 54.563 54.840 0.104 0.000 0.828 127 L CB 0.924 43.029 42.059 0.076 0.000 1.150 127 L HN -0.079 nan 8.230 nan 0.000 0.442 128 H N 5.199 124.297 119.070 0.047 0.000 2.723 128 H HA 0.332 4.888 4.556 0.000 0.000 0.294 128 H C 0.443 175.801 175.328 0.049 0.000 1.079 128 H CA -0.228 55.846 56.048 0.044 0.000 1.411 128 H CB 0.688 30.469 29.762 0.032 0.000 1.439 128 H HN 0.598 nan 8.280 nan 0.000 0.474 129 I N 2.849 123.210 120.570 -0.348 0.000 3.136 129 I HA 0.389 4.559 4.170 0.000 0.000 0.262 129 I C 0.853 176.767 176.117 -0.338 0.000 1.132 129 I CA 0.539 61.703 61.300 -0.226 0.000 1.450 129 I CB -1.106 36.855 38.000 -0.064 0.000 1.315 129 I HN 0.562 nan 8.210 nan 0.000 0.460 130 A N 0.756 123.316 122.820 -0.432 0.000 2.610 130 A HA 0.670 4.990 4.320 0.000 0.000 0.291 130 A C -0.782 176.690 177.584 -0.186 0.000 1.086 130 A CA -0.167 51.709 52.037 -0.268 0.000 0.677 130 A CB 1.075 19.999 19.000 -0.127 0.000 1.278 130 A HN 0.219 nan 8.150 nan 0.000 0.414 131 T N -0.077 114.453 114.554 -0.039 0.000 2.934 131 T HA 0.603 4.953 4.350 0.000 0.000 0.328 131 T C -0.891 173.816 174.700 0.011 0.000 1.068 131 T CA -0.375 61.746 62.100 0.036 0.000 1.018 131 T CB 0.051 68.988 68.868 0.116 0.000 1.009 131 T HN 0.420 nan 8.240 nan 0.000 0.471 132 L N 2.589 123.810 121.223 -0.004 0.000 2.334 132 L HA 0.698 5.038 4.340 0.000 0.000 0.277 132 L C 0.828 177.697 176.870 -0.002 0.000 1.075 132 L CA -0.336 54.498 54.840 -0.010 0.000 0.804 132 L CB 1.188 43.232 42.059 -0.025 0.000 1.174 132 L HN 0.686 nan 8.230 nan 0.000 0.438 133 E N 1.078 121.276 120.200 -0.003 0.000 3.597 133 E HA 0.311 4.661 4.350 0.000 0.000 0.372 133 E C -0.666 175.931 176.600 -0.005 0.000 0.630 133 E CA -0.296 56.104 56.400 -0.001 0.000 2.363 133 E CB 0.548 30.249 29.700 0.001 0.000 2.062 133 E HN 0.434 nan 8.360 nan 0.000 0.569 134 E N -0.246 119.952 120.200 -0.004 0.000 2.227 134 E HA 0.393 4.743 4.350 0.000 0.000 0.282 134 E C 0.176 176.771 176.600 -0.008 0.000 1.015 134 E CA 0.217 56.613 56.400 -0.006 0.000 0.823 134 E CB 1.076 30.774 29.700 -0.004 0.000 1.081 134 E HN 0.776 nan 8.360 nan 0.000 0.396 135 G N 2.371 111.165 108.800 -0.011 0.000 2.136 135 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 135 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 135 G C 0.541 175.431 174.900 -0.016 0.000 0.989 135 G CA -0.118 44.974 45.100 -0.012 0.000 0.682 135 G HN 0.718 nan 8.290 nan 0.000 0.522 136 G N 0.068 108.858 108.800 -0.018 0.000 2.546 136 G HA2 0.526 4.487 3.960 0.000 0.000 0.320 136 G HA3 0.526 4.487 3.960 0.000 0.000 0.320 136 G C 0.203 175.084 174.900 -0.032 0.000 0.984 136 G CA -0.214 44.871 45.100 -0.024 0.000 1.183 136 G HN 0.515 nan 8.290 nan 0.000 0.443 137 R N 2.840 123.319 120.500 -0.036 0.000 2.298 137 R HA 0.412 4.752 4.340 0.000 0.000 0.310 137 R C -1.290 174.975 176.300 -0.059 0.000 1.068 137 R CA -0.601 55.472 56.100 -0.045 0.000 0.957 137 R CB 0.707 30.982 30.300 -0.043 0.000 1.003 137 R HN 0.346 nan 8.270 nan 0.000 0.454 138 L N 4.759 125.941 121.223 -0.068 0.000 2.415 138 L HA 0.407 4.747 4.340 0.000 0.000 0.268 138 L C -1.721 175.087 176.870 -0.104 0.000 0.984 138 L CA -0.268 54.520 54.840 -0.088 0.000 0.853 138 L CB 1.514 43.519 42.059 -0.091 0.000 1.215 138 L HN 0.774 nan 8.230 nan 0.000 0.419 139 N N 5.121 123.755 118.700 -0.111 0.000 2.578 139 N HA 0.698 5.438 4.740 0.000 0.000 0.282 139 N C -1.124 174.315 175.510 -0.118 0.000 1.119 139 N CA -0.644 52.339 53.050 -0.111 0.000 0.948 139 N CB 1.228 39.665 38.487 -0.083 0.000 1.546 139 N HN 0.487 nan 8.380 nan 0.000 0.525 140 M N 0.596 120.137 119.600 -0.098 0.000 2.846 140 M HA 0.671 5.151 4.480 0.000 0.000 0.282 140 M C -1.559 174.767 176.300 0.044 0.000 1.266 140 M CA -0.332 54.936 55.300 -0.053 0.000 0.766 140 M CB 1.063 33.641 32.600 -0.037 0.000 1.739 140 M HN 0.424 nan 8.290 nan 0.000 0.442 141 E N 1.464 121.738 120.200 0.123 0.000 2.317 141 E HA 0.513 4.863 4.350 0.000 0.000 0.270 141 E C -1.177 175.530 176.600 0.179 0.000 0.899 141 E CA -0.821 55.681 56.400 0.170 0.000 0.814 141 E CB 2.545 32.355 29.700 0.182 0.000 1.296 141 E HN 0.611 nan 8.360 nan 0.000 0.404 142 V N 1.021 121.053 119.914 0.198 0.000 2.328 142 V HA 0.502 4.622 4.120 0.000 0.000 0.278 142 V C 0.205 176.342 176.094 0.072 0.000 1.021 142 V CA -0.896 61.483 62.300 0.131 0.000 0.838 142 V CB 1.165 33.064 31.823 0.127 0.000 0.999 142 V HN 0.619 nan 8.190 nan 0.000 0.447 143 R N 3.455 123.985 120.500 0.051 0.000 2.641 143 R HA 0.673 5.013 4.340 0.000 0.000 0.269 143 R C -1.214 175.094 176.300 0.013 0.000 1.074 143 R CA -0.168 55.949 56.100 0.028 0.000 1.133 143 R CB 1.328 31.634 30.300 0.009 0.000 1.029 143 R HN 0.714 nan 8.270 nan 0.000 0.488 144 V N 3.446 123.386 119.914 0.043 0.000 2.737 144 V HA 0.206 4.326 4.120 0.000 0.000 0.298 144 V C -1.526 174.667 176.094 0.166 0.000 1.163 144 V CA -0.838 61.503 62.300 0.069 0.000 0.925 144 V CB 2.209 34.087 31.823 0.091 0.000 1.037 144 V HN 0.873 nan 8.190 nan 0.000 0.433 145 D N 2.203 122.699 120.400 0.161 0.000 2.433 145 D HA 0.624 5.264 4.640 0.000 0.000 0.236 145 D C -0.266 176.264 176.300 0.383 0.000 1.026 145 D CA -0.774 53.386 54.000 0.267 0.000 0.884 145 D CB 1.636 42.559 40.800 0.205 0.000 1.384 145 D HN 0.630 nan 8.370 nan 0.000 0.477 146 R N 0.499 121.167 120.500 0.281 0.000 2.234 146 R HA 0.743 5.083 4.340 0.000 0.000 0.324 146 R C 0.186 176.430 176.300 -0.094 0.000 1.054 146 R CA -0.671 55.516 56.100 0.145 0.000 0.912 146 R CB 0.969 31.346 30.300 0.128 0.000 1.030 146 R HN 0.423 nan 8.270 nan 0.000 0.455 147 G N 1.215 109.750 108.800 -0.442 0.000 2.871 147 G HA2 0.528 4.488 3.960 0.000 0.000 0.282 147 G HA3 0.528 4.488 3.960 0.000 0.000 0.282 147 G C -1.259 173.176 174.900 -0.775 0.000 1.212 147 G CA -0.299 44.158 45.100 -1.072 0.000 0.812 147 G HN 0.725 nan 8.290 nan 0.000 0.547 148 V N -2.670 116.791 119.914 -0.755 0.000 2.610 148 V HA 0.855 4.975 4.120 0.000 0.000 0.298 148 V C 0.448 176.540 176.094 -0.003 0.000 1.067 148 V CA 0.564 62.739 62.300 -0.208 0.000 0.894 148 V CB 0.587 32.346 31.823 -0.107 0.000 1.015 148 V HN 2.723 nan 8.190 nan 0.000 0.432 149 G N 3.391 112.324 108.800 0.221 0.000 2.445 149 G HA2 -0.062 3.898 3.960 0.000 0.000 0.212 149 G HA3 -0.062 3.898 3.960 0.000 0.000 0.212 149 G C -1.339 173.852 174.900 0.485 0.000 1.217 149 G CA 0.172 45.450 45.100 0.298 0.000 1.002 149 G HN 1.994 nan 8.290 nan 0.000 0.574 150 Y N 0.305 120.742 120.300 0.228 0.000 2.326 150 Y HA 0.612 5.162 4.550 0.000 0.000 0.331 150 Y C -0.097 175.911 175.900 0.179 0.000 0.962 150 Y CA -0.854 57.349 58.100 0.172 0.000 1.167 150 Y CB 1.955 40.469 38.460 0.090 0.000 1.148 150 Y HN 0.594 nan 8.280 nan 0.000 0.463 151 V N 8.932 128.797 119.914 -0.082 0.000 2.313 151 V HA 0.360 4.480 4.120 0.000 0.000 0.278 151 V C -2.328 173.573 176.094 -0.322 0.000 1.017 151 V CA -2.271 60.012 62.300 -0.028 0.000 0.823 151 V CB 1.105 33.105 31.823 0.295 0.000 1.010 151 V HN 0.704 nan 8.190 nan 0.000 0.443 152 P HA 0.047 nan 4.420 nan 0.000 0.261 152 P C 0.917 177.966 177.300 -0.419 0.000 1.183 152 P CA 0.283 63.182 63.100 -0.335 0.000 0.761 152 P CB 0.900 32.518 31.700 -0.136 0.000 0.785 153 A N 5.032 127.631 122.820 -0.369 0.000 1.997 153 A HA -0.259 4.061 4.320 0.000 0.000 0.221 153 A C 1.714 179.018 177.584 -0.467 0.000 1.172 153 A CA 1.594 53.369 52.037 -0.437 0.000 0.645 153 A CB -0.829 18.075 19.000 -0.160 0.000 0.813 153 A HN 0.600 nan 8.150 nan 0.000 0.454 154 E N -0.381 119.657 120.200 -0.269 0.000 2.338 154 E HA -0.163 4.187 4.350 0.000 0.000 0.197 154 E C 1.790 178.275 176.600 -0.192 0.000 1.007 154 E CA 1.090 57.386 56.400 -0.173 0.000 0.849 154 E CB -0.120 29.530 29.700 -0.084 0.000 0.774 154 E HN 0.750 nan 8.360 nan 0.000 0.506 155 K N 0.769 121.002 120.400 -0.277 0.000 2.017 155 K HA -0.121 4.199 4.320 0.000 0.000 0.207 155 K C 2.333 178.845 176.600 -0.146 0.000 1.035 155 K CA 1.249 57.429 56.287 -0.178 0.000 0.947 155 K CB -0.092 32.335 32.500 -0.122 0.000 0.749 155 K HN 0.188 nan 8.250 nan 0.000 0.443 156 H N -1.176 117.888 119.070 -0.010 0.000 2.428 156 H HA 0.166 4.722 4.556 0.000 0.000 0.296 156 H C 0.970 176.294 175.328 -0.007 0.000 1.062 156 H CA 0.897 56.945 56.048 0.001 0.000 1.350 156 H CB -0.911 28.860 29.762 0.015 0.000 1.403 156 H HN 0.433 nan 8.280 nan 0.000 0.533 157 G N 2.478 111.288 108.800 0.016 0.000 2.421 157 G HA2 -0.299 3.661 3.960 0.000 0.000 0.300 157 G HA3 -0.299 3.661 3.960 0.000 0.000 0.300 157 G C 0.100 175.105 174.900 0.175 0.000 0.974 157 G CA 0.373 45.525 45.100 0.087 0.000 1.062 157 G HN 0.427 nan 8.290 nan 0.000 0.514 158 I N -0.549 120.209 120.570 0.314 0.000 3.411 158 I HA 0.004 4.174 4.170 0.000 0.000 0.291 158 I C 1.127 177.273 176.117 0.048 0.000 1.273 158 I CA 1.411 62.773 61.300 0.104 0.000 1.366 158 I CB 0.030 38.031 38.000 0.002 0.000 1.327 158 I HN 0.662 nan 8.210 nan 0.000 0.596 159 K N 0.989 121.394 120.400 0.009 0.000 2.897 159 K HA 0.414 4.734 4.320 0.000 0.000 0.243 159 K C -0.933 175.641 176.600 -0.043 0.000 1.189 159 K CA -0.481 55.796 56.287 -0.017 0.000 1.032 159 K CB 0.507 32.999 32.500 -0.014 0.000 1.302 159 K HN 0.251 nan 8.250 nan 0.000 0.568 160 D N 1.300 121.663 120.400 -0.062 0.000 2.240 160 D HA 0.073 4.713 4.640 0.000 0.000 0.206 160 D C -0.075 176.131 176.300 -0.156 0.000 0.963 160 D CA 0.801 54.749 54.000 -0.087 0.000 0.863 160 D CB 0.399 41.159 40.800 -0.068 0.000 0.973 160 D HN 0.327 nan 8.370 nan 0.000 0.501 161 R N -0.430 119.935 120.500 -0.226 0.000 2.710 161 R HA 0.361 4.701 4.340 0.000 0.000 0.270 161 R C -0.046 176.115 176.300 -0.232 0.000 1.021 161 R CA -0.654 55.256 56.100 -0.317 0.000 0.889 161 R CB 1.512 31.401 30.300 -0.685 0.000 1.243 161 R HN -0.098 nan 8.270 nan 0.000 0.464 162 I N 1.066 121.535 120.570 -0.169 0.000 3.102 162 I HA -0.216 3.954 4.170 0.000 0.000 0.278 162 I C 0.119 176.210 176.117 -0.044 0.000 1.316 162 I CA 1.645 62.894 61.300 -0.084 0.000 1.425 162 I CB -0.097 37.873 38.000 -0.050 0.000 1.073 162 I HN 0.529 nan 8.210 nan 0.000 0.503 163 N N -0.018 118.654 118.700 -0.047 0.000 2.143 163 N HA 0.237 4.977 4.740 0.000 0.000 0.222 163 N C 0.358 175.966 175.510 0.164 0.000 1.264 163 N CA -0.127 52.988 53.050 0.109 0.000 0.897 163 N CB 0.666 39.349 38.487 0.326 0.000 1.092 163 N HN 0.185 nan 8.380 nan 0.000 0.516 164 A N 1.897 124.750 122.820 0.055 0.000 2.531 164 A HA 0.260 4.580 4.320 0.000 0.000 0.236 164 A C 0.321 177.944 177.584 0.064 0.000 1.062 164 A CA 0.083 52.179 52.037 0.099 0.000 0.760 164 A CB -0.221 18.780 19.000 0.001 0.000 0.995 164 A HN 0.365 nan 8.150 nan 0.000 0.501 165 I N 0.105 120.714 120.570 0.065 0.000 2.412 165 I HA 0.577 4.747 4.170 0.000 0.000 0.296 165 I C -2.801 173.326 176.117 0.017 0.000 0.987 165 I CA -2.840 58.467 61.300 0.012 0.000 1.180 165 I CB 1.968 39.954 38.000 -0.024 0.000 1.340 165 I HN 0.219 nan 8.210 nan 0.000 0.455 166 P HA 0.226 nan 4.420 nan 0.000 0.276 166 P C -0.762 176.551 177.300 0.022 0.000 1.235 166 P CA -0.118 63.014 63.100 0.054 0.000 0.772 166 P CB 1.250 32.947 31.700 -0.005 0.000 0.871 167 V N 4.179 124.134 119.914 0.069 0.000 2.555 167 V HA 0.192 4.312 4.120 0.000 0.000 0.302 167 V C 0.023 176.116 176.094 -0.001 0.000 1.038 167 V CA -0.738 61.565 62.300 0.006 0.000 0.887 167 V CB 1.772 33.586 31.823 -0.014 0.000 0.991 167 V HN 0.489 nan 8.190 nan 0.000 0.434 168 D N 3.399 123.754 120.400 -0.074 0.000 2.488 168 D HA 0.182 4.822 4.640 0.000 0.000 0.238 168 D C 0.292 176.452 176.300 -0.234 0.000 1.138 168 D CA 0.314 54.187 54.000 -0.210 0.000 0.873 168 D CB 1.302 41.998 40.800 -0.173 0.000 1.183 168 D HN 0.693 nan 8.370 nan 0.000 0.458 169 A N 2.247 124.835 122.820 -0.387 0.000 2.621 169 A HA 0.331 4.651 4.320 0.000 0.000 0.329 169 A C 0.441 177.718 177.584 -0.511 0.000 1.458 169 A CA -0.820 50.887 52.037 -0.550 0.000 1.052 169 A CB -0.069 18.474 19.000 -0.762 0.000 1.142 169 A HN 0.406 nan 8.150 nan 0.000 0.523 170 V N 1.026 120.794 119.914 -0.245 0.000 2.071 170 V HA 0.307 4.427 4.120 0.000 0.000 0.254 170 V C 0.691 176.754 176.094 -0.053 0.000 1.456 170 V CA -0.270 62.036 62.300 0.011 0.000 1.383 170 V CB -2.007 29.871 31.823 0.091 0.000 1.433 170 V HN 0.580 nan 8.190 nan 0.000 0.499 171 F N 2.299 122.302 119.950 0.089 0.000 1.980 171 F HA 0.026 4.553 4.527 0.000 0.000 0.297 171 F C 2.111 177.940 175.800 0.047 0.000 1.285 171 F CA 1.639 59.666 58.000 0.043 0.000 1.168 171 F CB -1.059 37.966 39.000 0.043 0.000 0.959 171 F HN 0.508 nan 8.300 nan 0.000 0.503 172 S N 2.994 118.884 115.700 0.316 0.000 4.351 172 S HA -0.129 4.341 4.470 0.000 0.000 0.500 172 S C -2.010 172.673 174.600 0.138 0.000 0.804 172 S CA -0.722 57.587 58.200 0.182 0.000 1.494 172 S CB -0.545 62.755 63.200 0.168 0.000 1.334 172 S HN 0.033 nan 8.310 nan 0.000 0.490 173 P HA 0.045 nan 4.420 nan 0.000 0.274 173 P C -0.648 176.712 177.300 0.100 0.000 1.370 173 P CA 0.295 63.446 63.100 0.084 0.000 0.760 173 P CB -0.015 31.720 31.700 0.058 0.000 1.308 174 V N -0.003 119.981 119.914 0.116 0.000 2.435 174 V HA 0.260 4.380 4.120 0.000 0.000 0.290 174 V C 1.524 177.707 176.094 0.148 0.000 1.030 174 V CA -0.679 61.707 62.300 0.142 0.000 0.881 174 V CB 2.208 34.117 31.823 0.144 0.000 0.983 174 V HN 0.001 nan 8.190 nan 0.000 0.445 175 R N 2.952 123.571 120.500 0.199 0.000 2.072 175 R HA 0.124 4.464 4.340 0.000 0.000 0.221 175 R C 0.698 177.076 176.300 0.129 0.000 1.166 175 R CA 0.959 57.169 56.100 0.184 0.000 0.917 175 R CB 0.073 30.559 30.300 0.310 0.000 0.815 175 R HN 0.827 nan 8.270 nan 0.000 0.444 176 R N -0.421 120.199 120.500 0.199 0.000 2.888 176 R HA 0.593 4.933 4.340 0.000 0.000 0.264 176 R C -1.307 175.132 176.300 0.232 0.000 1.045 176 R CA -0.777 55.371 56.100 0.080 0.000 0.962 176 R CB 1.728 31.903 30.300 -0.209 0.000 1.210 176 R HN -0.093 nan 8.270 nan 0.000 0.479 177 V N 0.256 120.269 119.914 0.165 0.000 2.638 177 V HA 0.838 4.958 4.120 0.000 0.000 0.306 177 V C -0.930 175.287 176.094 0.205 0.000 1.052 177 V CA -0.489 61.958 62.300 0.246 0.000 0.885 177 V CB 1.575 33.533 31.823 0.226 0.000 0.999 177 V HN 1.026 nan 8.190 nan 0.000 0.424 178 A N 4.878 127.869 122.820 0.284 0.000 2.488 178 A HA 1.004 5.324 4.320 0.000 0.000 0.298 178 A C -1.227 176.534 177.584 0.295 0.000 1.044 178 A CA -0.480 51.667 52.037 0.183 0.000 0.693 178 A CB 1.624 20.702 19.000 0.130 0.000 1.272 178 A HN 1.344 nan 8.150 nan 0.000 0.402 179 F N -0.392 119.626 119.950 0.114 0.000 2.643 179 F HA 0.857 5.384 4.527 0.000 0.000 0.314 179 F C -0.763 175.086 175.800 0.083 0.000 1.096 179 F CA -0.891 57.175 58.000 0.109 0.000 0.953 179 F CB 1.492 40.557 39.000 0.108 0.000 1.345 179 F HN 0.522 nan 8.300 nan 0.000 0.468 180 Q N 1.105 121.114 119.800 0.349 0.000 2.315 180 Q HA 0.626 4.966 4.340 0.000 0.000 0.273 180 Q C -1.571 174.582 176.000 0.255 0.000 1.053 180 Q CA -1.140 54.793 55.803 0.216 0.000 0.817 180 Q CB 3.222 32.034 28.738 0.123 0.000 1.326 180 Q HN 0.643 nan 8.270 nan 0.000 0.423 181 V N 2.279 122.325 119.914 0.220 0.000 2.205 181 V HA 0.116 4.236 4.120 0.000 0.000 0.263 181 V C -0.168 175.996 176.094 0.118 0.000 1.138 181 V CA -0.523 61.882 62.300 0.174 0.000 1.059 181 V CB -0.270 31.660 31.823 0.178 0.000 1.232 181 V HN 0.705 nan 8.190 nan 0.000 0.469 182 E N 0.759 121.019 120.200 0.100 0.000 2.366 182 E HA 0.274 4.624 4.350 0.000 0.000 0.266 182 E C -0.777 175.861 176.600 0.064 0.000 1.051 182 E CA -0.816 55.628 56.400 0.073 0.000 0.884 182 E CB 0.915 30.652 29.700 0.062 0.000 1.006 182 E HN 0.368 nan 8.360 nan 0.000 0.417 183 D N 1.337 121.768 120.400 0.052 0.000 2.423 183 D HA 0.055 4.695 4.640 0.000 0.000 0.238 183 D C -0.235 176.089 176.300 0.040 0.000 1.142 183 D CA 0.624 54.652 54.000 0.046 0.000 0.884 183 D CB 1.434 42.256 40.800 0.037 0.000 1.199 183 D HN 0.436 nan 8.370 nan 0.000 0.438 184 T N 0.502 115.078 114.554 0.037 0.000 2.883 184 T HA 0.532 4.882 4.350 0.000 0.000 0.296 184 T C -1.094 173.620 174.700 0.025 0.000 1.117 184 T CA -0.889 61.229 62.100 0.030 0.000 1.006 184 T CB 1.901 70.788 68.868 0.032 0.000 1.191 184 T HN 0.435 nan 8.240 nan 0.000 0.508 185 R N 2.568 123.079 120.500 0.019 0.000 2.744 185 R HA 0.756 5.096 4.340 0.000 0.000 0.279 185 R C -1.946 174.360 176.300 0.011 0.000 0.977 185 R CA -0.848 55.261 56.100 0.015 0.000 0.906 185 R CB 1.537 31.846 30.300 0.014 0.000 1.197 185 R HN 0.595 nan 8.270 nan 0.000 0.463 186 L N 5.289 126.517 121.223 0.008 0.000 2.563 186 L HA 0.359 4.699 4.340 0.000 0.000 0.259 186 L C 0.396 177.268 176.870 0.003 0.000 1.034 186 L CA 0.402 55.245 54.840 0.005 0.000 0.899 186 L CB 1.112 43.172 42.059 0.002 0.000 1.159 186 L HN 1.085 nan 8.230 nan 0.000 0.456 187 G N 2.899 111.701 108.800 0.004 0.000 2.665 187 G HA2 -0.468 3.492 3.960 0.000 0.000 0.326 187 G HA3 -0.468 3.492 3.960 0.000 0.000 0.326 187 G C 0.655 175.557 174.900 0.004 0.000 1.231 187 G CA 0.991 46.093 45.100 0.003 0.000 0.992 187 G HN 0.815 nan 8.290 nan 0.000 0.549 188 Q N 0.594 120.395 119.800 0.002 0.000 1.935 188 Q HA -0.101 4.239 4.340 0.000 0.000 0.212 188 Q C 1.861 177.864 176.000 0.005 0.000 1.008 188 Q CA 1.607 57.412 55.803 0.003 0.000 0.868 188 Q CB -0.192 28.547 28.738 0.002 0.000 0.946 188 Q HN 0.727 nan 8.270 nan 0.000 0.418 189 R N 0.587 121.090 120.500 0.005 0.000 2.590 189 R HA 0.050 4.390 4.340 0.000 0.000 0.274 189 R C -0.209 176.097 176.300 0.010 0.000 1.061 189 R CA 1.035 57.140 56.100 0.008 0.000 1.081 189 R CB 0.598 30.902 30.300 0.007 0.000 0.984 189 R HN 0.352 nan 8.270 nan 0.000 0.448 190 T N 1.599 116.161 114.554 0.014 0.000 3.043 190 T HA 0.029 4.379 4.350 0.000 0.000 0.272 190 T C -0.854 173.858 174.700 0.021 0.000 0.990 190 T CA -0.320 61.790 62.100 0.016 0.000 0.897 190 T CB 0.224 69.100 68.868 0.014 0.000 1.111 190 T HN 0.699 nan 8.240 nan 0.000 0.529 191 D N 2.140 122.554 120.400 0.023 0.000 2.505 191 D HA 0.398 5.038 4.640 0.000 0.000 0.242 191 D C -0.375 175.948 176.300 0.038 0.000 1.136 191 D CA -0.285 53.733 54.000 0.031 0.000 0.954 191 D CB 0.653 41.471 40.800 0.031 0.000 1.002 191 D HN 0.288 nan 8.370 nan 0.000 0.512 192 L N 0.670 121.917 121.223 0.040 0.000 2.393 192 L HA 0.379 4.719 4.340 0.000 0.000 0.260 192 L C -0.458 176.447 176.870 0.058 0.000 1.002 192 L CA -1.029 53.839 54.840 0.047 0.000 0.818 192 L CB 2.343 44.420 42.059 0.030 0.000 1.369 192 L HN -0.006 nan 8.230 nan 0.000 0.412 193 D N 0.836 121.282 120.400 0.077 0.000 2.388 193 D HA 0.402 5.042 4.640 0.000 0.000 0.254 193 D C -0.410 175.937 176.300 0.078 0.000 1.111 193 D CA -0.260 53.793 54.000 0.089 0.000 0.993 193 D CB 1.152 42.026 40.800 0.123 0.000 1.118 193 D HN 0.253 nan 8.370 nan 0.000 0.502 194 K N 1.586 122.037 120.400 0.085 0.000 2.896 194 K HA 0.195 4.515 4.320 0.000 0.000 0.228 194 K C -1.330 175.330 176.600 0.100 0.000 1.151 194 K CA -0.677 55.657 56.287 0.079 0.000 1.035 194 K CB 0.425 32.964 32.500 0.065 0.000 1.263 194 K HN 0.278 nan 8.250 nan 0.000 0.574 195 L N 3.102 124.388 121.223 0.105 0.000 2.584 195 L HA 0.183 4.523 4.340 0.000 0.000 0.272 195 L C -0.568 176.384 176.870 0.136 0.000 1.195 195 L CA 1.421 56.331 54.840 0.117 0.000 0.920 195 L CB 0.803 42.909 42.059 0.077 0.000 1.173 195 L HN 0.556 nan 8.230 nan 0.000 0.489 196 T N 7.025 121.681 114.554 0.171 0.000 2.892 196 T HA 0.450 4.800 4.350 0.000 0.000 0.311 196 T C -0.952 173.891 174.700 0.238 0.000 1.033 196 T CA -0.605 61.597 62.100 0.170 0.000 0.991 196 T CB 0.009 68.955 68.868 0.131 0.000 0.981 196 T HN 0.718 nan 8.240 nan 0.000 0.457 197 L N 5.269 126.648 121.223 0.259 0.000 2.313 197 L HA 0.708 5.048 4.340 0.000 0.000 0.283 197 L C -0.337 176.716 176.870 0.304 0.000 1.013 197 L CA -0.844 54.193 54.840 0.329 0.000 0.816 197 L CB 1.054 43.298 42.059 0.309 0.000 1.236 197 L HN 0.579 nan 8.230 nan 0.000 0.419 198 R N 6.001 126.681 120.500 0.299 0.000 2.265 198 R HA 0.562 4.902 4.340 0.000 0.000 0.328 198 R C -1.040 175.481 176.300 0.368 0.000 0.969 198 R CA -0.480 55.768 56.100 0.248 0.000 0.832 198 R CB 1.435 31.988 30.300 0.422 0.000 1.139 198 R HN 0.622 nan 8.270 nan 0.000 0.457 199 I N 2.503 123.210 120.570 0.229 0.000 2.377 199 I HA 0.253 4.423 4.170 0.000 0.000 0.293 199 I C -0.269 175.991 176.117 0.238 0.000 0.987 199 I CA -0.531 60.963 61.300 0.323 0.000 1.185 199 I CB 1.629 39.853 38.000 0.372 0.000 1.341 199 I HN 0.433 nan 8.210 nan 0.000 0.455 200 W N 6.428 127.828 121.300 0.167 0.000 2.282 200 W HA 0.257 4.917 4.660 0.000 0.000 0.322 200 W C 0.083 176.670 176.519 0.113 0.000 1.011 200 W CA -0.456 56.977 57.345 0.148 0.000 1.392 200 W CB 1.927 31.456 29.460 0.115 0.000 1.215 200 W HN 0.420 nan 8.180 nan 0.000 0.394 201 T N 0.024 114.683 114.554 0.175 0.000 2.829 201 T HA 0.046 4.396 4.350 0.000 0.000 0.282 201 T C 1.042 175.817 174.700 0.125 0.000 0.990 201 T CA -0.598 61.588 62.100 0.143 0.000 1.028 201 T CB 1.638 70.563 68.868 0.095 0.000 0.951 201 T HN 0.464 nan 8.240 nan 0.000 0.460 202 D N 1.953 122.422 120.400 0.116 0.000 2.407 202 D HA 0.009 4.649 4.640 0.000 0.000 0.234 202 D C 1.364 177.701 176.300 0.063 0.000 1.029 202 D CA 0.751 54.806 54.000 0.092 0.000 0.937 202 D CB -0.992 39.853 40.800 0.075 0.000 0.882 202 D HN 1.326 nan 8.370 nan 0.000 0.531 203 G N -0.525 108.309 108.800 0.056 0.000 2.225 203 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 203 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 203 G C 0.719 175.635 174.900 0.027 0.000 1.060 203 G CA 0.416 45.538 45.100 0.037 0.000 0.833 203 G HN 0.404 nan 8.290 nan 0.000 0.498 204 S N -1.972 113.744 115.700 0.027 0.000 2.613 204 S HA 0.404 4.874 4.470 0.000 0.000 0.235 204 S C 0.706 175.317 174.600 0.019 0.000 1.073 204 S CA 0.809 59.017 58.200 0.013 0.000 0.899 204 S CB 1.009 64.210 63.200 0.000 0.000 0.818 204 S HN 1.506 nan 8.310 nan 0.000 0.484 205 V N 0.493 120.426 119.914 0.032 0.000 2.656 205 V HA 0.653 4.773 4.120 0.000 0.000 0.307 205 V C -0.165 175.958 176.094 0.048 0.000 1.051 205 V CA -0.721 61.601 62.300 0.037 0.000 0.893 205 V CB 1.281 33.129 31.823 0.041 0.000 0.999 205 V HN 0.021 nan 8.190 nan 0.000 0.426 206 T N 4.639 119.222 114.554 0.049 0.000 2.898 206 T HA 0.336 4.686 4.350 0.000 0.000 0.301 206 T C -1.503 173.256 174.700 0.098 0.000 1.049 206 T CA -0.805 61.330 62.100 0.057 0.000 1.095 206 T CB 1.439 70.338 68.868 0.051 0.000 0.976 206 T HN 0.746 nan 8.240 nan 0.000 0.539 207 P HA -0.088 nan 4.420 nan 0.000 0.216 207 P C 1.528 179.079 177.300 0.417 0.000 1.153 207 P CA 0.516 63.770 63.100 0.257 0.000 0.858 207 P CB 0.049 31.830 31.700 0.135 0.000 0.789 208 L N -0.226 121.222 121.223 0.374 0.000 2.131 208 L HA -0.156 4.184 4.340 0.000 0.000 0.210 208 L C 1.931 178.852 176.870 0.086 0.000 1.092 208 L CA 1.941 56.949 54.840 0.279 0.000 0.759 208 L CB -1.043 41.162 42.059 0.244 0.000 0.903 208 L HN -0.091 nan 8.230 nan 0.000 0.435 209 E N -0.515 119.732 120.200 0.079 0.000 2.051 209 E HA -0.080 4.270 4.350 0.000 0.000 0.189 209 E C 2.254 178.863 176.600 0.015 0.000 0.979 209 E CA 1.074 57.494 56.400 0.034 0.000 0.803 209 E CB -0.397 29.326 29.700 0.038 0.000 0.761 209 E HN 0.594 nan 8.360 nan 0.000 0.451 210 A N 1.386 124.232 122.820 0.042 0.000 1.859 210 A HA -0.244 4.076 4.320 0.000 0.000 0.217 210 A C 2.222 179.796 177.584 -0.016 0.000 1.198 210 A CA 1.679 53.737 52.037 0.036 0.000 0.629 210 A CB -0.976 18.074 19.000 0.083 0.000 0.830 210 A HN 0.274 nan 8.150 nan 0.000 0.446 211 L N 0.716 121.894 121.223 -0.075 0.000 2.021 211 L HA -0.274 4.066 4.340 0.000 0.000 0.215 211 L C 1.968 178.733 176.870 -0.175 0.000 1.074 211 L CA 2.618 57.334 54.840 -0.207 0.000 0.760 211 L CB -1.030 40.678 42.059 -0.584 0.000 0.889 211 L HN 0.555 nan 8.230 nan 0.000 0.433 212 N N -1.385 117.228 118.700 -0.146 0.000 2.061 212 N HA -0.276 4.464 4.740 0.000 0.000 0.193 212 N C 1.831 177.292 175.510 -0.081 0.000 1.030 212 N CA 1.535 54.514 53.050 -0.119 0.000 0.856 212 N CB -0.138 38.304 38.487 -0.074 0.000 1.023 212 N HN 0.497 nan 8.380 nan 0.000 0.424 213 Q N 0.656 120.428 119.800 -0.047 0.000 2.050 213 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 213 Q C 2.098 178.083 176.000 -0.025 0.000 0.980 213 Q CA 1.568 57.356 55.803 -0.025 0.000 0.840 213 Q CB -0.168 28.568 28.738 -0.003 0.000 0.898 213 Q HN 0.373 nan 8.270 nan 0.000 0.424 214 A N 0.328 123.129 122.820 -0.032 0.000 1.862 214 A HA -0.259 4.061 4.320 0.000 0.000 0.214 214 A C 2.251 179.811 177.584 -0.040 0.000 1.228 214 A CA 2.493 54.514 52.037 -0.027 0.000 0.665 214 A CB -1.699 17.279 19.000 -0.036 0.000 0.845 214 A HN 0.457 nan 8.150 nan 0.000 0.459 215 V N -1.251 118.616 119.914 -0.078 0.000 2.353 215 V HA -0.367 3.753 4.120 0.000 0.000 0.260 215 V C 2.217 178.273 176.094 -0.063 0.000 1.091 215 V CA 3.319 65.567 62.300 -0.087 0.000 1.088 215 V CB -1.197 30.540 31.823 -0.144 0.000 0.672 215 V HN 0.680 nan 8.190 nan 0.000 0.455 216 E N 1.106 121.271 120.200 -0.059 0.000 2.015 216 E HA -0.131 4.219 4.350 0.000 0.000 0.191 216 E C 1.968 178.557 176.600 -0.019 0.000 0.991 216 E CA 2.171 58.542 56.400 -0.048 0.000 0.802 216 E CB -0.656 29.016 29.700 -0.047 0.000 0.759 216 E HN 0.689 nan 8.360 nan 0.000 0.447 217 I N 0.442 121.021 120.570 0.015 0.000 2.399 217 I HA -0.250 3.920 4.170 0.000 0.000 0.254 217 I C 2.255 178.465 176.117 0.155 0.000 1.146 217 I CA 0.644 61.997 61.300 0.089 0.000 1.412 217 I CB -0.255 37.808 38.000 0.104 0.000 1.076 217 I HN 0.234 nan 8.210 nan 0.000 0.432 218 L N 0.782 122.044 121.223 0.066 0.000 2.007 218 L HA -0.161 4.179 4.340 0.000 0.000 0.205 218 L C 2.678 179.582 176.870 0.056 0.000 1.073 218 L CA 1.686 56.565 54.840 0.065 0.000 0.744 218 L CB -0.694 41.369 42.059 0.008 0.000 0.898 218 L HN 0.055 nan 8.230 nan 0.000 0.435 219 R N -0.028 120.469 120.500 -0.006 0.000 2.112 219 R HA -0.247 4.093 4.340 0.000 0.000 0.242 219 R C 2.129 178.370 176.300 -0.098 0.000 1.137 219 R CA 2.362 58.437 56.100 -0.042 0.000 0.944 219 R CB -0.472 29.792 30.300 -0.060 0.000 0.857 219 R HN 0.556 nan 8.270 nan 0.000 0.435 220 E N -1.167 118.951 120.200 -0.135 0.000 2.273 220 E HA -0.212 4.138 4.350 0.000 0.000 0.198 220 E C 1.900 178.064 176.600 -0.728 0.000 1.002 220 E CA 0.913 57.119 56.400 -0.323 0.000 0.828 220 E CB -0.067 29.497 29.700 -0.227 0.000 0.747 220 E HN 0.534 nan 8.360 nan 0.000 0.491 221 H N -0.150 118.687 119.070 -0.388 0.000 2.370 221 H HA 0.070 4.626 4.556 0.000 0.000 0.304 221 H C 2.301 177.544 175.328 -0.141 0.000 1.055 221 H CA 0.643 56.486 56.048 -0.341 0.000 1.373 221 H CB 0.098 29.895 29.762 0.058 0.000 1.423 221 H HN 0.118 nan 8.280 nan 0.000 0.533 222 L N 0.316 121.639 121.223 0.166 0.000 2.129 222 L HA -0.205 4.135 4.340 0.000 0.000 0.212 222 L C 2.713 179.781 176.870 0.330 0.000 1.087 222 L CA 1.541 56.600 54.840 0.365 0.000 0.757 222 L CB -0.444 41.700 42.059 0.141 0.000 0.896 222 L HN 0.257 nan 8.230 nan 0.000 0.434 223 T N -1.370 113.180 114.554 -0.006 0.000 2.833 223 T HA -0.209 4.141 4.350 0.000 0.000 0.269 223 T C 1.563 176.289 174.700 0.044 0.000 1.054 223 T CA 0.985 63.066 62.100 -0.031 0.000 1.135 223 T CB -0.252 68.511 68.868 -0.175 0.000 0.869 223 T HN 0.266 nan 8.240 nan 0.000 0.466 224 Y N 0.343 120.658 120.300 0.024 0.000 2.738 224 Y HA 0.108 4.658 4.550 0.000 0.000 0.293 224 Y C 0.407 176.198 175.900 -0.183 0.000 1.156 224 Y CA -0.333 57.698 58.100 -0.115 0.000 1.410 224 Y CB -1.277 37.060 38.460 -0.205 0.000 0.966 224 Y HN 0.287 nan 8.280 nan 0.000 0.568 225 F N -0.967 119.053 119.950 0.116 0.000 2.441 225 F HA 0.280 4.807 4.527 0.000 0.000 0.337 225 F C 1.224 177.053 175.800 0.048 0.000 1.182 225 F CA -0.153 57.891 58.000 0.073 0.000 1.279 225 F CB 0.617 39.647 39.000 0.049 0.000 1.614 225 F HN -0.170 nan 8.300 nan 0.000 0.574 226 S N 0.601 116.397 115.700 0.160 0.000 3.325 226 S HA 0.168 4.638 4.470 0.000 0.000 0.254 226 S C 0.376 175.019 174.600 0.072 0.000 1.084 226 S CA -0.074 58.190 58.200 0.107 0.000 0.786 226 S CB 0.231 63.483 63.200 0.087 0.000 0.849 226 S HN 0.306 nan 8.310 nan 0.000 0.483 227 N N 3.479 122.211 118.700 0.054 0.000 2.817 227 N HA 0.442 5.182 4.740 0.000 0.000 0.234 227 N C -2.760 172.767 175.510 0.028 0.000 1.066 227 N CA -0.787 52.284 53.050 0.034 0.000 0.926 227 N CB 0.864 39.364 38.487 0.021 0.000 1.176 227 N HN 0.389 nan 8.380 nan 0.000 0.506 228 P HA 0.075 nan 4.420 nan 0.000 0.269 228 P C -0.098 177.214 177.300 0.018 0.000 1.217 228 P CA 0.005 63.124 63.100 0.032 0.000 0.783 228 P CB 1.083 32.806 31.700 0.039 0.000 0.898 229 Q N 0.000 119.809 119.800 0.014 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 229 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481