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 1my3_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.607 176.600 0.012 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.390 116.957 114.554 0.021 0.000 2.867 5 T HA 0.303 4.653 4.350 0.000 0.000 0.297 5 T C 0.627 175.339 174.700 0.019 0.000 0.989 5 T CA -0.146 61.980 62.100 0.044 0.000 1.159 5 T CB 0.494 69.382 68.868 0.035 0.000 0.928 5 T HN 0.532 nan 8.240 nan 0.000 0.538 6 V N 5.061 124.992 119.914 0.028 0.000 2.508 6 V HA 0.111 4.231 4.120 0.000 0.000 0.281 6 V C 0.496 176.604 176.094 0.024 0.000 1.041 6 V CA -0.529 61.731 62.300 -0.067 0.000 1.016 6 V CB 1.081 32.707 31.823 -0.329 0.000 0.984 6 V HN 0.655 nan 8.190 nan 0.000 0.478 7 V N 6.605 126.508 119.914 -0.019 0.000 2.368 7 V HA 0.200 4.321 4.120 0.000 0.000 0.266 7 V C 0.183 176.274 176.094 -0.005 0.000 1.045 7 V CA -0.288 62.017 62.300 0.009 0.000 0.899 7 V CB 1.237 33.053 31.823 -0.010 0.000 1.006 7 V HN 0.616 nan 8.190 nan 0.000 0.470 8 V N 4.496 124.436 119.914 0.042 0.000 2.432 8 V HA 0.314 4.434 4.120 0.000 0.000 0.275 8 V C 0.573 176.652 176.094 -0.024 0.000 1.043 8 V CA -0.074 62.230 62.300 0.007 0.000 0.925 8 V CB 1.747 33.597 31.823 0.045 0.000 0.985 8 V HN 0.894 nan 8.190 nan 0.000 0.466 9 T N 3.976 118.496 114.554 -0.056 0.000 2.795 9 T HA 0.579 4.929 4.350 0.000 0.000 0.282 9 T C -0.231 174.408 174.700 -0.101 0.000 0.980 9 T CA 0.026 62.082 62.100 -0.074 0.000 1.012 9 T CB 1.200 70.026 68.868 -0.070 0.000 0.936 9 T HN 0.902 nan 8.240 nan 0.000 0.457 10 T N 3.668 118.141 114.554 -0.134 0.000 2.696 10 T HA 0.733 5.083 4.350 0.000 0.000 0.291 10 T C -1.659 172.918 174.700 -0.205 0.000 1.095 10 T CA -0.662 61.338 62.100 -0.167 0.000 1.026 10 T CB 1.190 69.951 68.868 -0.178 0.000 1.390 10 T HN 0.676 nan 8.240 nan 0.000 0.513 11 I N 1.402 121.838 120.570 -0.224 0.000 2.656 11 I HA 0.498 4.669 4.170 0.000 0.000 0.292 11 I C -1.216 174.798 176.117 -0.172 0.000 1.144 11 I CA -1.144 60.012 61.300 -0.239 0.000 1.038 11 I CB 1.669 39.426 38.000 -0.405 0.000 1.244 11 I HN 0.552 nan 8.210 nan 0.000 0.420 12 L N 6.322 127.466 121.223 -0.132 0.000 2.515 12 L HA 0.278 4.618 4.340 0.000 0.000 0.281 12 L C -0.586 176.273 176.870 -0.019 0.000 1.131 12 L CA 0.398 55.194 54.840 -0.073 0.000 0.905 12 L CB -0.169 41.864 42.059 -0.043 0.000 1.246 12 L HN 0.494 nan 8.230 nan 0.000 0.463 13 E N 2.044 122.253 120.200 0.016 0.000 2.294 13 E HA 0.288 4.639 4.350 0.000 0.000 0.272 13 E C -1.113 175.526 176.600 0.064 0.000 0.896 13 E CA -0.370 56.091 56.400 0.102 0.000 0.802 13 E CB 1.541 31.356 29.700 0.191 0.000 1.267 13 E HN 0.350 nan 8.360 nan 0.000 0.406 14 S N 5.555 121.237 115.700 -0.030 0.000 2.565 14 S HA 0.299 4.769 4.470 0.000 0.000 0.276 14 S C -1.912 172.255 174.600 -0.722 0.000 1.326 14 S CA -0.916 57.114 58.200 -0.283 0.000 1.045 14 S CB 1.023 64.160 63.200 -0.104 0.000 0.918 14 S HN 0.507 nan 8.310 nan 0.000 0.505 15 P HA 0.192 nan 4.420 nan 0.000 0.254 15 P C -0.138 176.626 177.300 -0.893 0.000 1.620 15 P CA -0.070 62.363 63.100 -1.112 0.000 1.050 15 P CB -0.048 30.801 31.700 -1.420 0.000 1.539 16 Y N 0.247 120.311 120.300 -0.394 0.000 2.130 16 Y HA -0.011 4.539 4.550 0.000 0.000 0.287 16 Y C 1.478 177.210 175.900 -0.281 0.000 1.124 16 Y CA 1.135 59.099 58.100 -0.225 0.000 1.118 16 Y CB -0.404 38.005 38.460 -0.084 0.000 0.994 16 Y HN -0.240 nan 8.280 nan 0.000 0.497 17 V N 1.359 121.225 119.914 -0.080 0.000 2.569 17 V HA 0.394 4.514 4.120 0.000 0.000 0.301 17 V C -0.691 175.347 176.094 -0.094 0.000 1.044 17 V CA -0.840 61.382 62.300 -0.131 0.000 0.874 17 V CB 1.568 33.290 31.823 -0.167 0.000 1.002 17 V HN 0.104 nan 8.190 nan 0.000 0.424 18 M N 4.570 124.140 119.600 -0.050 0.000 2.433 18 M HA 0.583 5.063 4.480 0.000 0.000 0.290 18 M C -0.762 175.609 176.300 0.119 0.000 1.173 18 M CA -0.518 54.791 55.300 0.017 0.000 0.905 18 M CB 2.736 35.322 32.600 -0.023 0.000 1.692 18 M HN 0.408 nan 8.290 nan 0.000 0.462 19 M N 2.700 122.359 119.600 0.098 0.000 2.227 19 M HA 0.221 4.701 4.480 0.000 0.000 0.349 19 M C 0.073 176.412 176.300 0.066 0.000 1.443 19 M CA 0.178 55.483 55.300 0.009 0.000 1.110 19 M CB 0.257 32.704 32.600 -0.256 0.000 1.773 19 M HN 0.570 nan 8.290 nan 0.000 0.463 20 K N 1.964 122.422 120.400 0.096 0.000 2.402 20 K HA -0.051 4.269 4.320 0.000 0.000 0.265 20 K C 1.401 178.135 176.600 0.223 0.000 0.978 20 K CA 0.487 56.863 56.287 0.149 0.000 0.913 20 K CB 0.265 32.834 32.500 0.116 0.000 0.954 20 K HN 0.716 nan 8.250 nan 0.000 0.511 21 K N 1.773 122.261 120.400 0.146 0.000 2.148 21 K HA -0.114 4.206 4.320 0.000 0.000 0.204 21 K C 1.117 177.727 176.600 0.015 0.000 1.050 21 K CA 1.903 58.253 56.287 0.105 0.000 0.942 21 K CB -0.792 nan 32.500 nan 0.000 0.724 21 K HN 0.811 nan 8.250 nan 0.000 0.446 22 N N 0.823 119.527 118.700 0.007 0.000 2.295 22 N HA -0.092 4.648 4.740 0.000 0.000 0.221 22 N C 1.195 176.646 175.510 -0.098 0.000 1.129 22 N CA 0.446 53.456 53.050 -0.067 0.000 0.836 22 N CB -0.672 37.800 38.487 -0.025 0.000 1.040 22 N HN 0.760 nan 8.380 nan 0.000 0.494 23 H N -0.465 118.582 119.070 -0.038 0.000 2.387 23 H HA -0.131 4.425 4.556 0.000 0.000 0.299 23 H C 1.507 176.794 175.328 -0.068 0.000 1.099 23 H CA 1.860 57.864 56.048 -0.074 0.000 1.315 23 H CB -0.596 29.101 29.762 -0.108 0.000 1.380 23 H HN 0.427 nan 8.280 nan 0.000 0.513 24 E N 1.428 121.426 120.200 -0.337 0.000 2.267 24 E HA -0.029 4.322 4.350 0.000 0.000 0.197 24 E C 2.286 178.844 176.600 -0.071 0.000 0.998 24 E CA 2.138 58.454 56.400 -0.140 0.000 0.830 24 E CB -0.985 nan 29.700 nan 0.000 0.751 24 E HN 0.801 nan 8.360 nan 0.000 0.491 25 M N -0.297 119.258 119.600 -0.075 0.000 2.419 25 M HA 0.652 5.132 4.480 0.000 0.000 0.252 25 M C 0.708 176.988 176.300 -0.032 0.000 1.143 25 M CA 0.220 55.492 55.300 -0.047 0.000 0.985 25 M CB -0.572 31.999 32.600 -0.047 0.000 1.489 25 M HN 0.261 nan 8.290 nan 0.000 0.484 26 L N -1.007 120.199 121.223 -0.028 0.000 2.309 26 L HA 0.832 5.172 4.340 0.000 0.000 0.261 26 L C -0.286 176.563 176.870 -0.036 0.000 1.021 26 L CA -1.072 53.752 54.840 -0.027 0.000 0.823 26 L CB 2.344 44.387 42.059 -0.026 0.000 1.366 26 L HN 0.240 nan 8.230 nan 0.000 0.423 27 E N -0.778 119.397 120.200 -0.042 0.000 2.416 27 E HA 0.688 5.038 4.350 0.000 0.000 0.273 27 E C 0.039 176.609 176.600 -0.051 0.000 0.935 27 E CA -0.161 56.212 56.400 -0.044 0.000 0.784 27 E CB 1.819 31.502 29.700 -0.027 0.000 1.301 27 E HN 1.093 nan 8.360 nan 0.000 0.454 28 G N 1.789 110.565 108.800 -0.039 0.000 2.596 28 G HA2 -0.384 3.576 3.960 0.000 0.000 0.295 28 G HA3 -0.384 3.576 3.960 0.000 0.000 0.295 28 G C 0.720 175.624 174.900 0.007 0.000 1.240 28 G CA 0.667 45.760 45.100 -0.013 0.000 0.985 28 G HN 0.585 nan 8.290 nan 0.000 0.555 29 N N 1.453 120.172 118.700 0.031 0.000 2.443 29 N HA -0.028 4.712 4.740 0.000 0.000 0.184 29 N C 1.903 177.467 175.510 0.089 0.000 1.037 29 N CA 1.390 54.512 53.050 0.121 0.000 0.896 29 N CB -0.204 38.293 38.487 0.017 0.000 0.959 29 N HN 0.566 nan 8.380 nan 0.000 0.442 30 E N 0.772 120.970 120.200 -0.004 0.000 2.268 30 E HA -0.066 4.284 4.350 0.000 0.000 0.195 30 E C 1.605 178.162 176.600 -0.072 0.000 0.995 30 E CA 0.375 56.766 56.400 -0.015 0.000 0.836 30 E CB -0.078 29.611 29.700 -0.019 0.000 0.763 30 E HN 0.435 nan 8.360 nan 0.000 0.491 31 R N -0.389 119.968 120.500 -0.237 0.000 2.237 31 R HA -0.044 4.297 4.340 0.000 0.000 0.219 31 R C 0.201 176.223 176.300 -0.464 0.000 1.080 31 R CA 0.590 56.451 56.100 -0.399 0.000 0.995 31 R CB 0.032 29.910 30.300 -0.704 0.000 0.875 31 R HN 0.110 nan 8.270 nan 0.000 0.462 32 Y N 0.419 120.733 120.300 0.024 0.000 2.528 32 Y HA 0.323 4.873 4.550 0.000 0.000 0.335 32 Y C 0.165 176.074 175.900 0.016 0.000 1.093 32 Y CA -1.541 56.560 58.100 0.002 0.000 1.134 32 Y CB 1.268 39.719 38.460 -0.015 0.000 1.253 32 Y HN -0.005 nan 8.280 nan 0.000 0.478 33 E N -0.006 120.286 120.200 0.153 0.000 2.413 33 E HA 0.824 5.175 4.350 0.000 0.000 0.277 33 E C -0.801 175.629 176.600 -0.284 0.000 0.958 33 E CA -1.225 55.207 56.400 0.054 0.000 0.779 33 E CB 2.598 32.422 29.700 0.207 0.000 1.278 33 E HN 0.909 nan 8.360 nan 0.000 0.456 34 G N 0.099 108.438 108.800 -0.770 0.000 2.361 34 G HA2 -0.091 3.869 3.960 0.000 0.000 0.305 34 G HA3 -0.091 3.869 3.960 0.000 0.000 0.305 34 G C -0.696 173.436 174.900 -1.280 0.000 1.367 34 G CA -0.323 43.910 45.100 -1.446 0.000 0.951 34 G HN 0.611 nan 8.290 nan 0.000 0.615 35 Y N -0.047 119.477 120.300 -1.294 0.000 2.097 35 Y HA -0.128 4.422 4.550 0.000 0.000 0.282 35 Y C 2.975 178.776 175.900 -0.165 0.000 1.152 35 Y CA 3.117 60.913 58.100 -0.507 0.000 1.136 35 Y CB -0.375 38.034 38.460 -0.086 0.000 0.975 35 Y HN 0.543 nan 8.280 nan 0.000 0.498 36 C N -0.948 118.387 119.300 0.059 0.000 2.448 36 C HA -0.065 4.395 4.460 0.000 0.000 0.280 36 C C 2.751 177.658 174.990 -0.138 0.000 1.398 36 C CA 0.798 59.800 59.018 -0.027 0.000 1.774 36 C CB -1.148 26.628 27.740 0.060 0.000 1.888 36 C HN 0.510 nan 8.230 nan 0.000 0.519 37 V N 1.016 120.846 119.914 -0.141 0.000 2.379 37 V HA -0.154 3.967 4.120 0.000 0.000 0.245 37 V C 2.091 178.161 176.094 -0.040 0.000 1.044 37 V CA 2.061 64.326 62.300 -0.057 0.000 1.036 37 V CB -0.561 31.253 31.823 -0.015 0.000 0.664 37 V HN 0.453 nan 8.190 nan 0.000 0.453 38 D N -0.112 120.248 120.400 -0.067 0.000 2.144 38 D HA -0.116 4.524 4.640 0.000 0.000 0.200 38 D C 1.942 178.168 176.300 -0.124 0.000 0.978 38 D CA 0.921 54.909 54.000 -0.020 0.000 0.833 38 D CB -0.158 40.689 40.800 0.077 0.000 0.961 38 D HN 0.319 nan 8.370 nan 0.000 0.470 39 L N 1.115 122.187 121.223 -0.252 0.000 2.027 39 L HA -0.043 4.297 4.340 0.000 0.000 0.206 39 L C 2.145 178.863 176.870 -0.254 0.000 1.074 39 L CA 1.670 56.327 54.840 -0.305 0.000 0.745 39 L CB -0.863 40.924 42.059 -0.452 0.000 0.898 39 L HN -0.039 nan 8.230 nan 0.000 0.433 40 A N -0.403 122.264 122.820 -0.255 0.000 1.908 40 A HA -0.159 4.161 4.320 0.000 0.000 0.218 40 A C 2.460 179.769 177.584 -0.458 0.000 1.181 40 A CA 2.034 53.849 52.037 -0.369 0.000 0.627 40 A CB -1.230 17.543 19.000 -0.378 0.000 0.818 40 A HN 0.587 nan 8.150 nan 0.000 0.445 41 A N -0.575 122.121 122.820 -0.206 0.000 1.902 41 A HA -0.153 4.167 4.320 0.000 0.000 0.217 41 A C 1.981 179.508 177.584 -0.095 0.000 1.181 41 A CA 1.705 53.716 52.037 -0.043 0.000 0.623 41 A CB -0.419 18.631 19.000 0.084 0.000 0.818 41 A HN 0.485 nan 8.150 nan 0.000 0.443 42 E N -0.013 120.131 120.200 -0.093 0.000 2.051 42 E HA -0.156 4.194 4.350 0.000 0.000 0.192 42 E C 2.026 178.602 176.600 -0.040 0.000 0.991 42 E CA 1.240 57.623 56.400 -0.027 0.000 0.799 42 E CB -0.457 29.216 29.700 -0.044 0.000 0.748 42 E HN 0.721 nan 8.360 nan 0.000 0.449 43 I N 1.328 121.801 120.570 -0.160 0.000 2.163 43 I HA -0.286 3.884 4.170 0.000 0.000 0.243 43 I C 2.555 178.428 176.117 -0.407 0.000 1.085 43 I CA 1.322 62.510 61.300 -0.186 0.000 1.347 43 I CB -0.399 37.506 38.000 -0.158 0.000 1.044 43 I HN 0.005 nan 8.210 nan 0.000 0.408 44 A N 0.423 122.829 122.820 -0.691 0.000 1.940 44 A HA -0.273 4.047 4.320 0.000 0.000 0.219 44 A C 2.405 179.632 177.584 -0.594 0.000 1.176 44 A CA 1.979 53.308 52.037 -1.180 0.000 0.631 44 A CB -0.558 17.993 19.000 -0.747 0.000 0.814 44 A HN 0.384 nan 8.150 nan 0.000 0.446 45 K N -1.405 118.825 120.400 -0.285 0.000 2.057 45 K HA -0.174 4.146 4.320 0.000 0.000 0.206 45 K C 1.944 178.410 176.600 -0.223 0.000 1.050 45 K CA 1.375 57.546 56.287 -0.194 0.000 0.935 45 K CB -0.292 32.125 32.500 -0.138 0.000 0.715 45 K HN 0.666 nan 8.250 nan 0.000 0.439 46 H N -0.868 118.102 119.070 -0.167 0.000 2.428 46 H HA -0.031 4.525 4.556 0.000 0.000 0.296 46 H C 1.921 177.197 175.328 -0.086 0.000 1.062 46 H CA 1.260 57.246 56.048 -0.104 0.000 1.350 46 H CB 0.206 29.920 29.762 -0.080 0.000 1.403 46 H HN 0.311 nan 8.280 nan 0.000 0.533 47 C N -0.107 119.169 119.300 -0.040 0.000 2.618 47 C HA 0.225 4.685 4.460 0.000 0.000 0.264 47 C C 1.609 176.630 174.990 0.052 0.000 1.334 47 C CA 0.601 59.646 59.018 0.044 0.000 1.731 47 C CB -0.549 27.304 27.740 0.188 0.000 1.852 47 C HN 0.795 nan 8.230 nan 0.000 0.566 48 G N 1.697 110.447 108.800 -0.083 0.000 2.272 48 G HA2 -0.237 3.724 3.960 0.000 0.000 0.280 48 G HA3 -0.237 3.724 3.960 0.000 0.000 0.280 48 G C -0.291 174.665 174.900 0.093 0.000 1.067 48 G CA 0.551 45.639 45.100 -0.020 0.000 0.902 48 G HN 0.719 nan 8.290 nan 0.000 0.500 49 F N -1.822 118.159 119.950 0.052 0.000 2.593 49 F HA 0.897 5.424 4.527 0.000 0.000 0.320 49 F C -0.108 175.773 175.800 0.136 0.000 1.060 49 F CA -2.426 55.617 58.000 0.071 0.000 0.940 49 F CB 1.320 40.353 39.000 0.056 0.000 1.268 49 F HN -0.003 nan 8.300 nan 0.000 0.475 50 K N 1.419 122.089 120.400 0.450 0.000 2.138 50 K HA 0.502 4.822 4.320 0.000 0.000 0.263 50 K C -1.570 175.304 176.600 0.457 0.000 0.965 50 K CA -0.754 55.727 56.287 0.324 0.000 0.868 50 K CB 1.741 34.321 32.500 0.132 0.000 1.083 50 K HN 0.799 nan 8.250 nan 0.000 0.443 51 Y N -1.028 119.393 120.300 0.202 0.000 2.677 51 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 51 Y C -1.274 174.683 175.900 0.095 0.000 1.154 51 Y CA -1.431 56.771 58.100 0.169 0.000 1.070 51 Y CB 1.348 39.966 38.460 0.263 0.000 1.294 51 Y HN 0.311 nan 8.280 nan 0.000 0.475 52 K N 2.388 122.889 120.400 0.168 0.000 2.541 52 K HA 0.501 4.821 4.320 0.000 0.000 0.250 52 K C -1.961 174.742 176.600 0.171 0.000 0.950 52 K CA -0.558 55.774 56.287 0.076 0.000 0.805 52 K CB 1.306 33.832 32.500 0.042 0.000 1.166 52 K HN 0.902 nan 8.250 nan 0.000 0.430 53 L N 3.803 125.136 121.223 0.183 0.000 2.319 53 L HA 0.297 4.637 4.340 0.000 0.000 0.280 53 L C 0.382 177.273 176.870 0.036 0.000 1.099 53 L CA -0.207 54.701 54.840 0.113 0.000 0.828 53 L CB 1.154 43.263 42.059 0.083 0.000 1.150 53 L HN 0.733 nan 8.230 nan 0.000 0.442 54 T N 0.782 115.320 114.554 -0.028 0.000 2.876 54 T HA 0.586 4.936 4.350 0.000 0.000 0.289 54 T C -0.399 174.237 174.700 -0.106 0.000 1.014 54 T CA -0.866 61.213 62.100 -0.034 0.000 0.986 54 T CB 1.800 70.664 68.868 -0.007 0.000 1.021 54 T HN 0.160 nan 8.240 nan 0.000 0.458 55 I N 3.304 123.810 120.570 -0.108 0.000 2.325 55 I HA 0.222 4.392 4.170 0.000 0.000 0.291 55 I C 1.133 177.198 176.117 -0.085 0.000 1.019 55 I CA -1.046 60.173 61.300 -0.135 0.000 1.302 55 I CB 1.071 38.998 38.000 -0.121 0.000 1.401 55 I HN 0.706 nan 8.210 nan 0.000 0.485 56 V N 7.871 127.726 119.914 -0.100 0.000 2.678 56 V HA -0.069 4.051 4.120 0.000 0.000 0.304 56 V C 1.703 177.769 176.094 -0.047 0.000 1.086 56 V CA 1.141 63.397 62.300 -0.072 0.000 1.246 56 V CB 0.799 32.565 31.823 -0.095 0.000 0.861 56 V HN 1.055 nan 8.190 nan 0.000 0.491 57 G N 5.166 113.953 108.800 -0.023 0.000 2.513 57 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 57 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 57 G C 0.849 175.744 174.900 -0.008 0.000 1.160 57 G CA 1.056 46.150 45.100 -0.010 0.000 0.767 57 G HN 1.071 nan 8.290 nan 0.000 0.571 58 D N -0.982 119.416 120.400 -0.004 0.000 2.349 58 D HA 0.258 4.898 4.640 0.000 0.000 0.214 58 D C 1.671 177.968 176.300 -0.004 0.000 1.063 58 D CA 0.493 54.495 54.000 0.004 0.000 0.847 58 D CB -0.587 40.225 40.800 0.020 0.000 0.933 58 D HN 0.553 nan 8.370 nan 0.000 0.513 59 G N 0.275 109.056 108.800 -0.032 0.000 2.168 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 59 G C 0.100 174.959 174.900 -0.069 0.000 0.997 59 G CA 0.534 45.600 45.100 -0.056 0.000 0.708 59 G HN 0.489 nan 8.290 nan 0.000 0.520 60 K N -1.533 118.837 120.400 -0.050 0.000 2.166 60 K HA 0.598 4.918 4.320 0.000 0.000 0.245 60 K C 0.709 177.269 176.600 -0.067 0.000 0.967 60 K CA -1.031 55.258 56.287 0.002 0.000 0.863 60 K CB 1.103 33.652 32.500 0.082 0.000 1.107 60 K HN 0.023 nan 8.250 nan 0.000 0.436 61 Y N 0.570 120.908 120.300 0.062 0.000 2.153 61 Y HA 0.040 4.590 4.550 0.000 0.000 0.289 61 Y C 1.165 177.124 175.900 0.100 0.000 1.127 61 Y CA 1.250 59.387 58.100 0.061 0.000 1.131 61 Y CB 0.434 38.931 38.460 0.061 0.000 0.995 61 Y HN 0.790 nan 8.280 nan 0.000 0.505 62 G N -0.864 108.119 108.800 0.305 0.000 2.380 62 G HA2 0.488 4.448 3.960 0.000 0.000 0.250 62 G HA3 0.488 4.448 3.960 0.000 0.000 0.250 62 G C -1.776 173.351 174.900 0.378 0.000 1.578 62 G CA -0.483 44.809 45.100 0.321 0.000 0.974 62 G HN 0.472 nan 8.290 nan 0.000 0.680 63 A N 2.255 125.281 122.820 0.342 0.000 2.606 63 A HA 0.928 5.248 4.320 0.000 0.000 0.293 63 A C -0.431 177.034 177.584 -0.198 0.000 1.082 63 A CA -0.764 51.351 52.037 0.129 0.000 0.685 63 A CB 1.810 20.839 19.000 0.050 0.000 1.284 63 A HN 1.008 nan 8.150 nan 0.000 0.408 64 R N 1.222 121.277 120.500 -0.742 0.000 2.294 64 R HA 0.247 4.587 4.340 0.000 0.000 0.319 64 R C -1.092 174.932 176.300 -0.460 0.000 0.984 64 R CA -0.512 54.973 56.100 -1.025 0.000 0.861 64 R CB 0.841 30.147 30.300 -1.656 0.000 1.104 64 R HN 0.838 nan 8.270 nan 0.000 0.451 65 D N 3.523 123.740 120.400 -0.305 0.000 2.363 65 D HA 0.003 4.643 4.640 0.000 0.000 0.263 65 D C 0.843 177.048 176.300 -0.158 0.000 1.258 65 D CA 0.204 54.104 54.000 -0.167 0.000 0.907 65 D CB 1.375 42.116 40.800 -0.100 0.000 1.107 65 D HN 0.686 nan 8.370 nan 0.000 0.495 66 A N 4.560 127.305 122.820 -0.125 0.000 2.032 66 A HA -0.213 4.107 4.320 0.000 0.000 0.221 66 A C 1.565 179.109 177.584 -0.067 0.000 1.165 66 A CA 1.447 53.427 52.037 -0.095 0.000 0.645 66 A CB 0.058 19.019 19.000 -0.065 0.000 0.807 66 A HN 0.626 nan 8.150 nan 0.000 0.453 67 D N -1.616 118.750 120.400 -0.057 0.000 2.323 67 D HA -0.036 4.604 4.640 0.000 0.000 0.218 67 D C 2.040 178.319 176.300 -0.035 0.000 0.973 67 D CA 1.777 55.754 54.000 -0.038 0.000 0.890 67 D CB -0.433 40.350 40.800 -0.029 0.000 1.011 67 D HN 0.612 nan 8.370 nan 0.000 0.499 68 T N -1.631 112.897 114.554 -0.043 0.000 3.044 68 T HA 0.069 4.419 4.350 0.000 0.000 0.250 68 T C 0.954 175.638 174.700 -0.027 0.000 1.081 68 T CA -0.013 62.069 62.100 -0.031 0.000 1.040 68 T CB 0.435 69.284 68.868 -0.031 0.000 0.962 68 T HN -0.175 nan 8.240 nan 0.000 0.506 69 K N 0.377 120.739 120.400 -0.063 0.000 3.407 69 K HA -0.125 4.196 4.320 0.000 0.000 0.312 69 K C -0.094 176.470 176.600 -0.060 0.000 1.302 69 K CA 0.478 56.717 56.287 -0.081 0.000 0.931 69 K CB -2.573 29.921 32.500 -0.010 0.000 1.257 69 K HN 0.570 nan 8.250 nan 0.000 0.454 70 I N 0.720 121.271 120.570 -0.031 0.000 2.395 70 I HA 0.125 4.295 4.170 0.000 0.000 0.289 70 I C 0.632 176.791 176.117 0.069 0.000 1.023 70 I CA -0.530 60.830 61.300 0.099 0.000 1.350 70 I CB 0.366 38.383 38.000 0.027 0.000 1.409 70 I HN -0.041 nan 8.210 nan 0.000 0.507 71 W N 6.453 127.920 121.300 0.278 0.000 2.316 71 W HA 0.192 4.852 4.660 0.000 0.000 0.311 71 W C 0.510 177.161 176.519 0.220 0.000 1.217 71 W CA -0.162 57.307 57.345 0.206 0.000 1.199 71 W CB 0.635 30.172 29.460 0.128 0.000 1.202 71 W HN 0.536 nan 8.180 nan 0.000 0.528 72 N N 1.710 120.629 118.700 0.364 0.000 2.725 72 N HA 0.787 5.527 4.740 0.000 0.000 0.312 72 N C 0.621 176.270 175.510 0.231 0.000 1.295 72 N CA 0.080 53.274 53.050 0.240 0.000 0.914 72 N CB -0.119 38.448 38.487 0.135 0.000 1.177 72 N HN 0.676 nan 8.380 nan 0.000 0.601 73 G N -0.801 108.084 108.800 0.142 0.000 2.641 73 G HA2 -0.309 3.652 3.960 0.000 0.000 0.254 73 G HA3 -0.309 3.652 3.960 0.000 0.000 0.254 73 G C 0.627 175.564 174.900 0.063 0.000 1.315 73 G CA 0.535 45.691 45.100 0.093 0.000 0.907 73 G HN 0.673 nan 8.290 nan 0.000 0.572 74 M N -0.530 119.077 119.600 0.012 0.000 2.229 74 M HA -0.076 4.404 4.480 0.000 0.000 0.264 74 M C 2.766 179.047 176.300 -0.031 0.000 1.063 74 M CA 1.827 57.111 55.300 -0.027 0.000 1.114 74 M CB -0.495 32.068 32.600 -0.062 0.000 1.387 74 M HN 0.373 nan 8.290 nan 0.000 0.420 75 V N 0.345 120.259 119.914 -0.001 0.000 2.295 75 V HA -0.209 3.912 4.120 0.000 0.000 0.246 75 V C 2.597 178.617 176.094 -0.123 0.000 1.049 75 V CA 2.278 64.513 62.300 -0.108 0.000 1.024 75 V CB -1.646 30.137 31.823 -0.066 0.000 0.648 75 V HN 0.619 nan 8.190 nan 0.000 0.447 76 G N -0.746 108.107 108.800 0.089 0.000 2.422 76 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 76 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 76 G C 1.450 176.447 174.900 0.162 0.000 1.146 76 G CA 0.779 46.010 45.100 0.217 0.000 0.769 76 G HN 0.579 nan 8.290 nan 0.000 0.547 77 E N -0.091 120.159 120.200 0.083 0.000 2.153 77 E HA -0.034 4.316 4.350 0.000 0.000 0.194 77 E C 2.502 179.085 176.600 -0.028 0.000 0.988 77 E CA 0.457 56.887 56.400 0.050 0.000 0.811 77 E CB -0.103 29.603 29.700 0.012 0.000 0.746 77 E HN 0.437 nan 8.360 nan 0.000 0.466 78 L N 0.109 121.264 121.223 -0.114 0.000 2.102 78 L HA -0.101 4.240 4.340 0.000 0.000 0.202 78 L C 2.473 179.197 176.870 -0.244 0.000 1.076 78 L CA 0.395 55.128 54.840 -0.177 0.000 0.761 78 L CB -0.328 41.591 42.059 -0.233 0.000 0.921 78 L HN -0.009 nan 8.230 nan 0.000 0.444 79 V N -0.660 119.028 119.914 -0.377 0.000 2.287 79 V HA -0.311 3.809 4.120 0.000 0.000 0.248 79 V C 1.964 177.702 176.094 -0.594 0.000 1.053 79 V CA 1.908 63.855 62.300 -0.587 0.000 1.027 79 V CB -0.645 30.644 31.823 -0.889 0.000 0.646 79 V HN 0.367 nan 8.190 nan 0.000 0.447 80 Y N 0.283 120.558 120.300 -0.041 0.000 2.490 80 Y HA 0.419 4.969 4.550 0.000 0.000 0.281 80 Y C 1.883 177.765 175.900 -0.030 0.000 1.174 80 Y CA 0.232 58.321 58.100 -0.018 0.000 1.295 80 Y CB -0.444 38.021 38.460 0.007 0.000 1.062 80 Y HN 0.328 nan 8.280 nan 0.000 0.522 81 G N 0.114 108.916 108.800 0.004 0.000 2.143 81 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 81 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 81 G C 1.299 176.203 174.900 0.007 0.000 0.991 81 G CA 0.515 45.608 45.100 -0.011 0.000 0.689 81 G HN 0.298 nan 8.290 nan 0.000 0.522 82 K N -0.297 120.120 120.400 0.029 0.000 2.228 82 K HA 0.402 4.722 4.320 0.000 0.000 0.202 82 K C 1.281 177.877 176.600 -0.008 0.000 1.051 82 K CA 1.323 57.623 56.287 0.022 0.000 0.960 82 K CB 0.159 32.684 32.500 0.043 0.000 0.743 82 K HN 1.049 nan 8.250 nan 0.000 0.458 83 A N 1.015 123.818 122.820 -0.029 0.000 2.413 83 A HA 0.410 4.730 4.320 0.000 0.000 0.307 83 A C -0.343 177.194 177.584 -0.079 0.000 1.087 83 A CA -0.691 51.316 52.037 -0.049 0.000 0.750 83 A CB 1.304 20.272 19.000 -0.053 0.000 1.296 83 A HN -0.080 nan 8.150 nan 0.000 0.423 84 D N -0.062 120.282 120.400 -0.093 0.000 2.301 84 D HA 0.204 4.844 4.640 0.000 0.000 0.206 84 D C 0.059 176.267 176.300 -0.153 0.000 0.979 84 D CA 1.160 55.083 54.000 -0.130 0.000 0.874 84 D CB 0.708 41.414 40.800 -0.156 0.000 0.968 84 D HN 0.469 nan 8.370 nan 0.000 0.510 85 I N -0.272 120.218 120.570 -0.134 0.000 2.842 85 I HA 0.430 4.600 4.170 0.000 0.000 0.297 85 I C -2.017 174.041 176.117 -0.099 0.000 1.380 85 I CA -0.840 60.384 61.300 -0.127 0.000 1.018 85 I CB 2.123 40.042 38.000 -0.133 0.000 1.311 85 I HN -0.199 nan 8.210 nan 0.000 0.439 86 A N 7.986 130.749 122.820 -0.095 0.000 2.287 86 A HA 0.769 5.089 4.320 0.000 0.000 0.317 86 A C -0.966 176.595 177.584 -0.037 0.000 1.220 86 A CA -0.429 51.564 52.037 -0.073 0.000 0.835 86 A CB 0.575 19.527 19.000 -0.079 0.000 1.180 86 A HN 0.557 nan 8.150 nan 0.000 0.500 87 I N 2.708 123.245 120.570 -0.056 0.000 2.502 87 I HA 0.579 4.749 4.170 0.000 0.000 0.276 87 I C 0.239 176.314 176.117 -0.070 0.000 1.057 87 I CA 0.048 61.305 61.300 -0.072 0.000 1.163 87 I CB 0.969 38.891 38.000 -0.130 0.000 1.288 87 I HN 0.771 nan 8.210 nan 0.000 0.479 88 A N 7.670 130.488 122.820 -0.003 0.000 2.536 88 A HA 0.740 5.060 4.320 0.000 0.000 0.293 88 A C -2.771 174.770 177.584 -0.072 0.000 1.119 88 A CA -0.937 51.065 52.037 -0.059 0.000 0.654 88 A CB 1.375 20.309 19.000 -0.109 0.000 1.291 88 A HN 0.328 nan 8.150 nan 0.000 0.439 89 P HA 0.272 nan 4.420 nan 0.000 0.226 89 P C -0.881 175.905 177.300 -0.858 0.000 1.783 89 P CA 0.196 62.522 63.100 -1.289 0.000 0.980 89 P CB -0.390 30.288 31.700 -1.704 0.000 1.967 90 L N 2.094 123.151 121.223 -0.276 0.000 2.257 90 L HA 0.331 4.671 4.340 0.000 0.000 0.290 90 L C 0.116 177.075 176.870 0.148 0.000 1.044 90 L CA 0.061 54.958 54.840 0.095 0.000 0.810 90 L CB 0.961 43.185 42.059 0.274 0.000 1.193 90 L HN -0.045 nan 8.230 nan 0.000 0.425 91 T N 6.275 120.904 114.554 0.124 0.000 2.870 91 T HA 0.326 4.677 4.350 0.000 0.000 0.300 91 T C 0.547 175.068 174.700 -0.299 0.000 0.989 91 T CA -0.003 62.101 62.100 0.007 0.000 1.139 91 T CB 0.047 68.903 68.868 -0.020 0.000 0.920 91 T HN 0.397 nan 8.240 nan 0.000 0.537 92 I N 4.556 124.769 120.570 -0.596 0.000 2.494 92 I HA 0.185 4.356 4.170 0.000 0.000 0.289 92 I C 1.165 176.981 176.117 -0.502 0.000 1.106 92 I CA -0.075 60.567 61.300 -1.096 0.000 1.369 92 I CB -0.028 37.469 38.000 -0.838 0.000 1.410 92 I HN 0.714 nan 8.210 nan 0.000 0.523 93 T N 2.792 117.147 114.554 -0.333 0.000 2.916 93 T HA 0.337 4.688 4.350 0.000 0.000 0.292 93 T C 0.517 175.216 174.700 -0.002 0.000 1.064 93 T CA -0.900 61.144 62.100 -0.095 0.000 1.011 93 T CB 1.944 70.814 68.868 0.004 0.000 1.152 93 T HN 0.356 nan 8.240 nan 0.000 0.510 94 L N 2.583 123.815 121.223 0.015 0.000 1.994 94 L HA -0.021 4.319 4.340 0.000 0.000 0.208 94 L C 2.721 179.647 176.870 0.094 0.000 1.071 94 L CA 2.643 57.508 54.840 0.042 0.000 0.745 94 L CB -1.116 40.957 42.059 0.024 0.000 0.892 94 L HN 0.792 nan 8.230 nan 0.000 0.431 95 V N -2.043 117.949 119.914 0.131 0.000 2.392 95 V HA -0.268 3.853 4.120 0.000 0.000 0.249 95 V C 2.567 178.819 176.094 0.264 0.000 1.059 95 V CA 2.098 64.534 62.300 0.228 0.000 1.051 95 V CB -1.120 30.870 31.823 0.279 0.000 0.658 95 V HN 0.509 nan 8.190 nan 0.000 0.455 96 R N 0.205 120.831 120.500 0.211 0.000 2.093 96 R HA -0.038 4.302 4.340 0.000 0.000 0.224 96 R C 2.382 178.730 176.300 0.079 0.000 1.101 96 R CA 1.331 57.478 56.100 0.077 0.000 0.979 96 R CB -0.326 30.149 30.300 0.291 0.000 0.877 96 R HN 0.574 nan 8.270 nan 0.000 0.441 97 E N 1.319 121.642 120.200 0.206 0.000 2.265 97 E HA -0.164 4.187 4.350 0.000 0.000 0.196 97 E C 1.153 177.782 176.600 0.049 0.000 0.996 97 E CA 1.172 57.678 56.400 0.177 0.000 0.832 97 E CB 0.144 29.939 29.700 0.157 0.000 0.756 97 E HN 0.326 nan 8.360 nan 0.000 0.491 98 E N -0.902 119.320 120.200 0.037 0.000 2.285 98 E HA -0.072 4.278 4.350 0.000 0.000 0.194 98 E C 1.652 178.226 176.600 -0.042 0.000 0.997 98 E CA 1.095 57.507 56.400 0.020 0.000 0.845 98 E CB 0.445 30.187 29.700 0.070 0.000 0.782 98 E HN 0.352 nan 8.360 nan 0.000 0.491 99 V N -1.557 118.268 119.914 -0.147 0.000 3.612 99 V HA 0.285 4.405 4.120 0.000 0.000 0.268 99 V C 0.740 176.631 176.094 -0.340 0.000 1.365 99 V CA -0.306 61.826 62.300 -0.280 0.000 1.044 99 V CB -0.278 31.236 31.823 -0.514 0.000 0.820 99 V HN 0.124 nan 8.190 nan 0.000 0.444 100 I N -3.070 117.305 120.570 -0.325 0.000 3.279 100 I HA 0.758 4.928 4.170 0.000 0.000 0.315 100 I C -1.628 174.311 176.117 -0.296 0.000 1.187 100 I CA -0.816 60.267 61.300 -0.362 0.000 0.953 100 I CB 2.226 39.913 38.000 -0.522 0.000 1.279 100 I HN -0.200 nan 8.210 nan 0.000 0.465 101 D N 1.420 121.633 120.400 -0.312 0.000 2.198 101 D HA 0.609 5.249 4.640 0.000 0.000 0.247 101 D C -1.408 174.714 176.300 -0.295 0.000 1.010 101 D CA 0.215 54.103 54.000 -0.188 0.000 0.880 101 D CB 2.074 42.807 40.800 -0.111 0.000 1.209 101 D HN 0.321 nan 8.370 nan 0.000 0.451 102 F N 0.228 120.163 119.950 -0.026 0.000 2.551 102 F HA 0.258 4.785 4.527 0.000 0.000 0.316 102 F C 0.952 176.762 175.800 0.016 0.000 1.089 102 F CA -0.789 57.211 58.000 -0.000 0.000 0.915 102 F CB 1.630 40.629 39.000 -0.001 0.000 1.186 102 F HN 0.149 nan 8.300 nan 0.000 0.456 103 S N 1.841 117.703 115.700 0.269 0.000 2.634 103 S HA 0.436 4.906 4.470 0.000 0.000 0.261 103 S C -0.085 174.614 174.600 0.165 0.000 1.271 103 S CA -0.993 57.315 58.200 0.179 0.000 0.985 103 S CB 0.642 63.951 63.200 0.182 0.000 0.968 103 S HN 0.376 nan 8.310 nan 0.000 0.568 104 K N 1.764 122.230 120.400 0.110 0.000 2.276 104 K HA 0.298 4.618 4.320 0.000 0.000 0.259 104 K C -2.378 174.268 176.600 0.076 0.000 1.001 104 K CA -1.941 54.385 56.287 0.065 0.000 0.927 104 K CB -0.455 32.073 32.500 0.047 0.000 0.969 104 K HN 0.522 nan 8.250 nan 0.000 0.490 105 P HA -0.037 nan 4.420 nan 0.000 0.265 105 P C 0.226 177.543 177.300 0.028 0.000 1.193 105 P CA 0.201 63.262 63.100 -0.065 0.000 0.765 105 P CB 0.080 31.684 31.700 -0.160 0.000 0.823 106 F N 1.230 121.238 119.950 0.097 0.000 2.746 106 F HA 0.463 4.990 4.527 0.000 0.000 0.297 106 F C 0.626 176.507 175.800 0.135 0.000 1.113 106 F CA -0.313 57.767 58.000 0.133 0.000 1.367 106 F CB 0.146 39.261 39.000 0.193 0.000 1.111 106 F HN 0.122 nan 8.300 nan 0.000 0.590 107 M N 0.707 120.144 119.600 -0.272 0.000 2.365 107 M HA 0.467 4.947 4.480 0.000 0.000 0.287 107 M C -1.600 174.466 176.300 -0.389 0.000 1.154 107 M CA -0.342 54.815 55.300 -0.238 0.000 0.941 107 M CB 2.035 34.529 32.600 -0.177 0.000 1.704 107 M HN -0.100 nan 8.290 nan 0.000 0.479 108 S N 5.469 120.989 115.700 -0.300 0.000 2.525 108 S HA 0.880 5.350 4.470 0.000 0.000 0.290 108 S C -0.831 173.553 174.600 -0.359 0.000 1.152 108 S CA -0.808 57.204 58.200 -0.313 0.000 1.072 108 S CB 1.396 64.476 63.200 -0.201 0.000 1.027 108 S HN 0.598 nan 8.310 nan 0.000 0.500 109 L N -0.599 120.387 121.223 -0.395 0.000 2.963 109 L HA 1.042 5.382 4.340 0.000 0.000 0.273 109 L C -0.430 176.258 176.870 -0.303 0.000 1.078 109 L CA -0.785 53.842 54.840 -0.355 0.000 0.970 109 L CB 0.865 42.638 42.059 -0.475 0.000 1.564 109 L HN 0.798 nan 8.230 nan 0.000 0.381 110 G N -0.251 108.394 108.800 -0.259 0.000 2.673 110 G HA2 0.578 4.538 3.960 0.000 0.000 0.292 110 G HA3 0.578 4.538 3.960 0.000 0.000 0.292 110 G C -1.357 173.387 174.900 -0.259 0.000 1.450 110 G CA -0.793 44.147 45.100 -0.267 0.000 0.837 110 G HN 0.649 nan 8.290 nan 0.000 0.505 111 I N 1.590 121.944 120.570 -0.360 0.000 2.710 111 I HA 0.310 4.480 4.170 0.000 0.000 0.286 111 I C 0.963 176.939 176.117 -0.235 0.000 1.181 111 I CA 0.516 61.612 61.300 -0.341 0.000 1.430 111 I CB 1.052 38.704 38.000 -0.580 0.000 1.367 111 I HN 0.623 nan 8.210 nan 0.000 0.577 112 S N 6.189 121.801 115.700 -0.146 0.000 2.697 112 S HA 0.711 5.182 4.470 0.000 0.000 0.289 112 S C -0.753 173.807 174.600 -0.066 0.000 1.149 112 S CA -0.989 57.160 58.200 -0.085 0.000 0.850 112 S CB 1.761 64.935 63.200 -0.043 0.000 1.151 112 S HN 0.393 nan 8.310 nan 0.000 0.491 113 I N 1.442 121.990 120.570 -0.037 0.000 2.404 113 I HA 0.420 4.590 4.170 0.000 0.000 0.293 113 I C -0.419 175.702 176.117 0.008 0.000 0.992 113 I CA -0.540 60.739 61.300 -0.034 0.000 1.149 113 I CB 1.771 39.745 38.000 -0.043 0.000 1.315 113 I HN 0.637 nan 8.210 nan 0.000 0.446 114 M N 8.504 128.127 119.600 0.039 0.000 2.167 114 M HA 0.601 5.081 4.480 0.000 0.000 0.333 114 M C -1.148 175.206 176.300 0.090 0.000 1.030 114 M CA -0.549 54.809 55.300 0.098 0.000 0.963 114 M CB 1.377 34.093 32.600 0.193 0.000 1.589 114 M HN 0.619 nan 8.290 nan 0.000 0.431 115 I N 1.338 121.950 120.570 0.070 0.000 2.797 115 I HA 0.586 4.756 4.170 0.000 0.000 0.307 115 I C 0.318 176.477 176.117 0.071 0.000 1.033 115 I CA -1.001 60.334 61.300 0.060 0.000 1.071 115 I CB 1.691 39.709 38.000 0.030 0.000 1.255 115 I HN 0.682 nan 8.210 nan 0.000 0.445 116 K N 2.965 123.408 120.400 0.072 0.000 1.974 116 K HA 0.076 4.396 4.320 0.000 0.000 0.226 116 K C -0.258 176.372 176.600 0.049 0.000 1.039 116 K CA 1.752 58.079 56.287 0.066 0.000 1.022 116 K CB -0.050 32.488 32.500 0.064 0.000 0.746 116 K HN 0.757 nan 8.250 nan 0.000 0.445 117 K N -3.111 117.313 120.400 0.039 0.000 2.581 117 K HA 0.251 4.571 4.320 0.000 0.000 0.298 117 K C -0.713 175.903 176.600 0.026 0.000 1.171 117 K CA 0.252 56.557 56.287 0.031 0.000 1.106 117 K CB 0.517 33.035 32.500 0.030 0.000 1.413 117 K HN 0.611 nan 8.250 nan 0.000 0.436 118 G N 1.354 110.167 108.800 0.021 0.000 2.213 118 G HA2 -0.254 3.707 3.960 0.000 0.000 0.236 118 G HA3 -0.254 3.707 3.960 0.000 0.000 0.236 118 G C 0.063 174.973 174.900 0.017 0.000 0.991 118 G CA 0.216 45.327 45.100 0.018 0.000 0.629 118 G HN 0.512 nan 8.290 nan 0.000 0.517 119 T N 3.262 117.828 114.554 0.020 0.000 2.867 119 T HA 0.419 4.769 4.350 0.000 0.000 0.297 119 T C -1.831 172.874 174.700 0.008 0.000 0.989 119 T CA 0.239 62.350 62.100 0.018 0.000 1.159 119 T CB 1.332 70.213 68.868 0.022 0.000 0.928 119 T HN 0.127 nan 8.240 nan 0.000 0.538 120 P HA 0.288 nan 4.420 nan 0.000 0.225 120 P C -0.793 176.500 177.300 -0.011 0.000 1.768 120 P CA -0.028 63.071 63.100 -0.002 0.000 0.943 120 P CB -0.228 31.472 31.700 -0.001 0.000 1.936 121 I N 0.688 121.249 120.570 -0.014 0.000 2.533 121 I HA 0.321 4.491 4.170 0.000 0.000 0.290 121 I C 0.995 177.099 176.117 -0.022 0.000 1.056 121 I CA -0.717 60.565 61.300 -0.030 0.000 1.057 121 I CB 1.798 39.768 38.000 -0.050 0.000 1.240 121 I HN 0.033 nan 8.210 nan 0.000 0.423 122 E N 3.431 123.618 120.200 -0.022 0.000 2.641 122 E HA 0.404 4.754 4.350 0.000 0.000 0.224 122 E C 0.342 176.936 176.600 -0.010 0.000 0.951 122 E CA 0.552 56.944 56.400 -0.012 0.000 1.102 122 E CB 0.754 30.451 29.700 -0.006 0.000 1.091 122 E HN 0.718 nan 8.360 nan 0.000 0.507 123 S N -2.995 112.694 115.700 -0.018 0.000 2.643 123 S HA 0.705 5.175 4.470 0.000 0.000 0.270 123 S C 1.328 175.922 174.600 -0.011 0.000 1.166 123 S CA 0.077 58.277 58.200 -0.000 0.000 0.815 123 S CB 1.048 64.256 63.200 0.013 0.000 1.139 123 S HN 0.874 nan 8.310 nan 0.000 0.472 124 A N 0.449 123.303 122.820 0.055 0.000 1.969 124 A HA 0.012 4.332 4.320 0.000 0.000 0.218 124 A C 1.928 179.543 177.584 0.051 0.000 1.169 124 A CA 1.763 53.857 52.037 0.095 0.000 0.635 124 A CB -1.102 18.123 19.000 0.375 0.000 0.810 124 A HN 0.940 nan 8.150 nan 0.000 0.445 125 E N -0.045 120.185 120.200 0.050 0.000 2.051 125 E HA -0.246 4.104 4.350 0.000 0.000 0.192 125 E C 1.267 177.855 176.600 -0.020 0.000 0.991 125 E CA 1.414 57.823 56.400 0.015 0.000 0.799 125 E CB -0.132 29.570 29.700 0.004 0.000 0.748 125 E HN 0.522 nan 8.360 nan 0.000 0.449 126 D N 0.605 120.984 120.400 -0.035 0.000 2.123 126 D HA -0.183 4.458 4.640 0.000 0.000 0.196 126 D C 2.079 178.326 176.300 -0.089 0.000 0.992 126 D CA 0.855 54.825 54.000 -0.050 0.000 0.833 126 D CB -0.288 40.483 40.800 -0.048 0.000 0.954 126 D HN 0.246 nan 8.370 nan 0.000 0.455 127 L N 0.762 121.883 121.223 -0.170 0.000 2.042 127 L HA -0.181 4.159 4.340 0.000 0.000 0.210 127 L C 2.437 179.180 176.870 -0.210 0.000 1.076 127 L CA 1.532 56.167 54.840 -0.342 0.000 0.749 127 L CB -0.495 41.097 42.059 -0.778 0.000 0.893 127 L HN 0.112 nan 8.230 nan 0.000 0.432 128 S N -1.328 114.308 115.700 -0.106 0.000 2.489 128 S HA -0.060 4.411 4.470 0.000 0.000 0.228 128 S C 1.755 176.365 174.600 0.017 0.000 0.995 128 S CA 0.307 58.525 58.200 0.029 0.000 0.934 128 S CB -0.093 63.160 63.200 0.089 0.000 0.771 128 S HN 0.263 nan 8.310 nan 0.000 0.522 129 K N 0.849 121.242 120.400 -0.010 0.000 2.459 129 K HA 0.263 4.583 4.320 0.000 0.000 0.193 129 K C 1.149 177.741 176.600 -0.013 0.000 1.030 129 K CA 0.789 57.072 56.287 -0.007 0.000 1.026 129 K CB -0.348 32.145 32.500 -0.012 0.000 0.809 129 K HN 0.769 nan 8.250 nan 0.000 0.504 130 Q N -1.018 118.767 119.800 -0.024 0.000 2.605 130 Q HA 0.633 4.973 4.340 0.000 0.000 0.296 130 Q C 0.391 176.354 176.000 -0.061 0.000 1.056 130 Q CA 0.003 55.788 55.803 -0.031 0.000 0.778 130 Q CB 0.648 nan 28.738 nan 0.000 1.497 130 Q HN 0.209 nan 8.270 nan 0.000 0.443 131 T N -1.910 112.608 114.554 -0.059 0.000 3.262 131 T HA 0.506 4.856 4.350 0.000 0.000 0.300 131 T C 1.203 175.875 174.700 -0.046 0.000 0.959 131 T CA 1.589 63.631 62.100 -0.096 0.000 0.936 131 T CB 0.049 nan 68.868 nan 0.000 1.169 131 T HN 1.023 nan 8.240 nan 0.000 0.532 132 E N 0.650 120.837 120.200 -0.022 0.000 2.170 132 E HA 0.433 4.784 4.350 0.000 0.000 0.191 132 E C 0.720 177.330 176.600 0.016 0.000 0.981 132 E CA 0.375 56.776 56.400 0.002 0.000 0.830 132 E CB -0.197 29.506 29.700 0.005 0.000 0.775 132 E HN 0.771 nan 8.360 nan 0.000 0.470 133 I N 0.769 121.347 120.570 0.012 0.000 2.339 133 I HA 0.562 4.732 4.170 0.000 0.000 0.290 133 I C 0.340 176.491 176.117 0.057 0.000 0.994 133 I CA -1.034 60.292 61.300 0.044 0.000 1.191 133 I CB 1.857 39.877 38.000 0.035 0.000 1.343 133 I HN 0.282 nan 8.210 nan 0.000 0.458 134 A N 6.710 129.590 122.820 0.099 0.000 2.304 134 A HA 0.744 5.064 4.320 0.000 0.000 0.271 134 A C -0.991 176.606 177.584 0.022 0.000 1.091 134 A CA -0.027 52.079 52.037 0.113 0.000 0.812 134 A CB 0.473 19.638 19.000 0.274 0.000 1.056 134 A HN 0.723 nan 8.150 nan 0.000 0.489 135 Y N -2.304 117.945 120.300 -0.085 0.000 2.558 135 Y HA 0.718 5.268 4.550 0.000 0.000 0.333 135 Y C -0.074 175.724 175.900 -0.170 0.000 1.125 135 Y CA -0.482 57.386 58.100 -0.387 0.000 1.039 135 Y CB 0.655 38.950 38.460 -0.275 0.000 1.331 135 Y HN 1.149 nan 8.280 nan 0.000 0.456 136 G N 0.136 108.915 108.800 -0.034 0.000 2.706 136 G HA2 0.662 4.622 3.960 0.000 0.000 0.307 136 G HA3 0.662 4.622 3.960 0.000 0.000 0.307 136 G C -1.257 173.770 174.900 0.211 0.000 1.307 136 G CA -0.388 44.728 45.100 0.028 0.000 0.790 136 G HN 1.247 nan 8.290 nan 0.000 0.503 137 T N -2.603 112.170 114.554 0.365 0.000 2.804 137 T HA 0.682 5.032 4.350 0.000 0.000 0.290 137 T C -0.549 174.509 174.700 0.598 0.000 1.099 137 T CA -0.584 61.742 62.100 0.376 0.000 1.011 137 T CB 1.501 70.585 68.868 0.360 0.000 1.291 137 T HN 1.003 nan 8.240 nan 0.000 0.523 138 L N 0.826 122.307 121.223 0.430 0.000 2.476 138 L HA 0.559 4.899 4.340 0.000 0.000 0.255 138 L C -0.231 176.826 176.870 0.311 0.000 1.218 138 L CA 0.175 55.258 54.840 0.405 0.000 0.819 138 L CB 0.169 42.408 42.059 0.300 0.000 1.119 138 L HN 0.718 nan 8.230 nan 0.000 0.485 139 D N 0.008 120.555 120.400 0.245 0.000 2.326 139 D HA 0.332 4.972 4.640 0.000 0.000 0.251 139 D C 0.064 176.447 176.300 0.138 0.000 1.023 139 D CA 0.282 54.368 54.000 0.143 0.000 0.966 139 D CB 1.695 42.568 40.800 0.121 0.000 1.156 139 D HN 0.651 nan 8.370 nan 0.000 0.494 140 S N -0.694 115.057 115.700 0.086 0.000 3.533 140 S HA -0.125 4.345 4.470 0.000 0.000 0.347 140 S C 0.445 175.134 174.600 0.149 0.000 1.101 140 S CA 0.824 59.091 58.200 0.111 0.000 1.009 140 S CB -1.300 61.983 63.200 0.139 0.000 0.916 140 S HN 0.694 nan 8.310 nan 0.000 0.496 141 G N 0.448 109.308 108.800 0.100 0.000 2.714 141 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 141 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 141 G C 0.614 175.533 174.900 0.031 0.000 1.308 141 G CA -0.037 45.088 45.100 0.042 0.000 0.964 141 G HN 0.608 nan 8.290 nan 0.000 0.484 142 S N -0.934 114.759 115.700 -0.010 0.000 2.447 142 S HA -0.113 4.357 4.470 0.000 0.000 0.233 142 S C 1.997 176.608 174.600 0.019 0.000 1.006 142 S CA 1.922 60.123 58.200 0.002 0.000 0.957 142 S CB -0.366 62.815 63.200 -0.032 0.000 0.773 142 S HN 0.464 nan 8.310 nan 0.000 0.507 143 T N 2.291 116.855 114.554 0.017 0.000 2.737 143 T HA -0.014 4.336 4.350 0.000 0.000 0.265 143 T C 1.757 176.622 174.700 0.276 0.000 1.038 143 T CA 1.479 63.630 62.100 0.084 0.000 1.144 143 T CB -0.274 68.633 68.868 0.064 0.000 0.866 143 T HN 0.529 nan 8.240 nan 0.000 0.434 144 K N 0.737 121.277 120.400 0.234 0.000 2.057 144 K HA -0.170 4.150 4.320 0.000 0.000 0.207 144 K C 2.329 178.986 176.600 0.094 0.000 1.049 144 K CA 1.457 57.907 56.287 0.272 0.000 0.931 144 K CB -0.060 32.519 32.500 0.131 0.000 0.714 144 K HN 0.111 nan 8.250 nan 0.000 0.440 145 E N 0.382 120.593 120.200 0.019 0.000 2.085 145 E HA -0.204 4.146 4.350 0.000 0.000 0.194 145 E C 1.638 178.162 176.600 -0.125 0.000 0.994 145 E CA 1.352 57.699 56.400 -0.089 0.000 0.801 145 E CB -0.426 29.255 29.700 -0.032 0.000 0.743 145 E HN 0.367 nan 8.360 nan 0.000 0.453 146 F N -0.166 119.670 119.950 -0.191 0.000 2.063 146 F HA -0.266 4.261 4.527 0.000 0.000 0.298 146 F C 1.777 177.347 175.800 -0.385 0.000 1.109 146 F CA 1.858 59.671 58.000 -0.313 0.000 1.212 146 F CB -0.483 38.257 39.000 -0.434 0.000 0.973 146 F HN 0.072 nan 8.300 nan 0.000 0.480 147 F N 0.273 120.166 119.950 -0.095 0.000 2.293 147 F HA -0.044 4.484 4.527 0.000 0.000 0.300 147 F C 2.636 178.054 175.800 -0.637 0.000 1.086 147 F CA 1.487 59.396 58.000 -0.152 0.000 1.375 147 F CB -0.711 38.468 39.000 0.297 0.000 1.045 147 F HN -0.074 nan 8.300 nan 0.000 0.516 148 R N 0.321 120.224 120.500 -0.995 0.000 2.115 148 R HA -0.082 4.258 4.340 0.000 0.000 0.226 148 R C 2.087 177.952 176.300 -0.724 0.000 1.100 148 R CA 1.065 56.218 56.100 -1.580 0.000 0.980 148 R CB 0.050 29.604 30.300 -1.243 0.000 0.875 148 R HN 0.065 nan 8.270 nan 0.000 0.445 149 R N -0.607 119.594 120.500 -0.498 0.000 2.265 149 R HA 0.177 4.517 4.340 0.000 0.000 0.194 149 R C 1.016 177.130 176.300 -0.310 0.000 0.931 149 R CA 0.419 56.323 56.100 -0.326 0.000 1.032 149 R CB -0.202 29.945 30.300 -0.255 0.000 0.980 149 R HN 0.192 nan 8.270 nan 0.000 0.497 150 S N 0.962 116.411 115.700 -0.418 0.000 2.549 150 S HA 0.299 4.769 4.470 0.000 0.000 0.286 150 S C 1.292 175.803 174.600 -0.149 0.000 1.314 150 S CA 0.698 58.682 58.200 -0.360 0.000 1.062 150 S CB 1.025 63.924 63.200 -0.500 0.000 0.865 150 S HN 0.552 nan 8.310 nan 0.000 0.498 151 K N 4.471 124.801 120.400 -0.116 0.000 2.360 151 K HA 0.325 4.645 4.320 0.000 0.000 0.196 151 K C 0.652 177.219 176.600 -0.055 0.000 1.049 151 K CA 0.028 56.279 56.287 -0.060 0.000 1.049 151 K CB -0.141 nan 32.500 nan 0.000 0.881 151 K HN 0.745 nan 8.250 nan 0.000 0.542 152 I N 2.232 122.751 120.570 -0.085 0.000 2.741 152 I HA 0.016 4.186 4.170 0.000 0.000 0.288 152 I C 2.065 178.097 176.117 -0.142 0.000 1.192 152 I CA 0.141 61.341 61.300 -0.166 0.000 1.426 152 I CB 0.083 37.875 38.000 -0.348 0.000 1.367 152 I HN 0.383 nan 8.210 nan 0.000 0.563 153 A N 7.318 130.064 122.820 -0.125 0.000 1.881 153 A HA -0.205 4.115 4.320 0.000 0.000 0.219 153 A C 2.238 179.802 177.584 -0.034 0.000 1.215 153 A CA 2.477 54.477 52.037 -0.062 0.000 0.648 153 A CB -0.834 18.128 19.000 -0.063 0.000 0.832 153 A HN 0.608 nan 8.150 nan 0.000 0.455 154 V N -0.934 118.898 119.914 -0.137 0.000 2.255 154 V HA -0.255 3.865 4.120 0.000 0.000 0.247 154 V C 2.399 178.623 176.094 0.217 0.000 1.051 154 V CA 2.244 64.520 62.300 -0.040 0.000 1.018 154 V CB -1.082 30.644 31.823 -0.163 0.000 0.641 154 V HN 0.556 nan 8.190 nan 0.000 0.445 155 F N 0.684 120.758 119.950 0.206 0.000 2.216 155 F HA -0.115 4.413 4.527 0.000 0.000 0.300 155 F C 2.228 178.264 175.800 0.393 0.000 1.085 155 F CA 1.421 59.632 58.000 0.351 0.000 1.326 155 F CB -1.122 37.950 39.000 0.120 0.000 1.027 155 F HN 0.319 nan 8.300 nan 0.000 0.497 156 D N 0.129 120.758 120.400 0.382 0.000 2.162 156 D HA -0.143 4.497 4.640 0.000 0.000 0.203 156 D C 2.215 178.737 176.300 0.370 0.000 0.967 156 D CA 0.977 55.190 54.000 0.355 0.000 0.840 156 D CB -0.056 40.864 40.800 0.200 0.000 0.972 156 D HN 0.142 nan 8.370 nan 0.000 0.482 157 K N -0.448 120.122 120.400 0.282 0.000 2.147 157 K HA -0.121 4.199 4.320 0.000 0.000 0.205 157 K C 2.021 178.813 176.600 0.320 0.000 1.049 157 K CA 0.985 57.416 56.287 0.241 0.000 0.936 157 K CB -0.034 32.567 32.500 0.168 0.000 0.722 157 K HN 0.213 nan 8.250 nan 0.000 0.446 158 M N -0.562 119.295 119.600 0.429 0.000 2.200 158 M HA -0.155 4.325 4.480 0.000 0.000 0.265 158 M C 1.991 178.590 176.300 0.497 0.000 1.066 158 M CA 1.262 56.877 55.300 0.526 0.000 1.127 158 M CB -0.316 32.606 32.600 0.537 0.000 1.379 158 M HN 0.402 nan 8.290 nan 0.000 0.420 159 W N 1.499 122.996 121.300 0.329 0.000 2.388 159 W HA -0.188 4.472 4.660 0.000 0.000 0.294 159 W C 2.210 178.835 176.519 0.177 0.000 1.212 159 W CA 2.037 59.540 57.345 0.263 0.000 1.271 159 W CB -0.286 29.352 29.460 0.296 0.000 1.126 159 W HN 0.353 nan 8.180 nan 0.000 0.535 160 T N -1.703 112.895 114.554 0.073 0.000 2.788 160 T HA -0.340 4.011 4.350 0.000 0.000 0.268 160 T C 1.650 176.264 174.700 -0.142 0.000 1.044 160 T CA 1.607 63.656 62.100 -0.084 0.000 1.139 160 T CB -1.288 67.620 68.868 0.066 0.000 0.867 160 T HN 0.360 nan 8.240 nan 0.000 0.454 161 Y N 1.801 122.021 120.300 -0.133 0.000 2.153 161 Y HA 0.117 4.667 4.550 0.000 0.000 0.289 161 Y C 2.463 178.169 175.900 -0.324 0.000 1.127 161 Y CA 1.139 59.122 58.100 -0.196 0.000 1.131 161 Y CB -0.431 37.923 38.460 -0.177 0.000 0.995 161 Y HN 0.090 nan 8.280 nan 0.000 0.505 162 M N 0.459 119.679 119.600 -0.633 0.000 2.117 162 M HA -0.210 4.270 4.480 0.000 0.000 0.262 162 M C 2.626 178.527 176.300 -0.665 0.000 1.065 162 M CA 2.201 57.031 55.300 -0.784 0.000 1.114 162 M CB -0.657 31.723 32.600 -0.367 0.000 1.361 162 M HN 0.408 nan 8.290 nan 0.000 0.408 163 R N 0.392 120.429 120.500 -0.772 0.000 2.080 163 R HA -0.095 4.245 4.340 0.000 0.000 0.236 163 R C 1.889 177.975 176.300 -0.356 0.000 1.137 163 R CA 2.375 58.067 56.100 -0.681 0.000 0.943 163 R CB -1.829 27.886 30.300 -0.976 0.000 0.846 163 R HN 0.468 nan 8.270 nan 0.000 0.431 164 S N 0.007 115.484 115.700 -0.372 0.000 2.575 164 S HA 0.462 4.932 4.470 0.000 0.000 0.215 164 S C 0.880 175.301 174.600 -0.298 0.000 0.966 164 S CA 0.056 58.101 58.200 -0.259 0.000 0.911 164 S CB 0.139 63.223 63.200 -0.193 0.000 0.780 164 S HN 0.910 nan 8.310 nan 0.000 0.514 165 A N 2.407 124.939 122.820 -0.480 0.000 2.548 165 A HA 0.201 4.521 4.320 0.000 0.000 0.247 165 A C 0.207 177.617 177.584 -0.290 0.000 1.067 165 A CA 0.345 52.062 52.037 -0.534 0.000 0.757 165 A CB 0.132 18.591 19.000 -0.901 0.000 0.996 165 A HN 0.120 nan 8.150 nan 0.000 0.504 166 E N 2.952 123.035 120.200 -0.195 0.000 2.145 166 E HA 0.477 4.827 4.350 0.000 0.000 0.262 166 E C -2.082 174.470 176.600 -0.080 0.000 0.883 166 E CA -1.343 54.989 56.400 -0.113 0.000 0.748 166 E CB 1.050 30.703 29.700 -0.078 0.000 1.140 166 E HN 0.612 nan 8.360 nan 0.000 0.417 167 P HA 0.163 nan 4.420 nan 0.000 0.277 167 P C -0.377 176.857 177.300 -0.109 0.000 1.271 167 P CA -0.671 62.385 63.100 -0.074 0.000 0.795 167 P CB 0.528 32.195 31.700 -0.054 0.000 1.101 168 S N 0.079 115.733 115.700 -0.077 0.000 2.629 168 S HA 0.006 4.476 4.470 0.000 0.000 0.302 168 S C 1.005 175.524 174.600 -0.135 0.000 1.244 168 S CA -0.307 57.850 58.200 -0.071 0.000 1.098 168 S CB -0.492 62.743 63.200 0.059 0.000 0.858 168 S HN 0.321 nan 8.310 nan 0.000 0.502 169 V N 3.901 123.611 119.914 -0.341 0.000 3.623 169 V HA 0.373 4.493 4.120 0.000 0.000 0.271 169 V C 0.253 176.222 176.094 -0.209 0.000 1.248 169 V CA -0.119 62.036 62.300 -0.243 0.000 1.156 169 V CB -1.377 30.255 31.823 -0.318 0.000 0.870 169 V HN 0.636 nan 8.190 nan 0.000 0.453 170 F N 1.595 121.613 119.950 0.112 0.000 2.375 170 F HA 0.683 5.210 4.527 0.000 0.000 0.333 170 F C 0.307 176.181 175.800 0.124 0.000 1.104 170 F CA -0.880 57.214 58.000 0.157 0.000 1.149 170 F CB 1.522 40.595 39.000 0.122 0.000 1.190 170 F HN 0.029 nan 8.300 nan 0.000 0.533 171 V N -0.407 119.722 119.914 0.358 0.000 2.914 171 V HA 0.576 4.696 4.120 0.000 0.000 0.314 171 V C 0.418 176.637 176.094 0.209 0.000 1.084 171 V CA -0.988 61.433 62.300 0.202 0.000 0.963 171 V CB 1.680 33.568 31.823 0.107 0.000 1.025 171 V HN 0.626 nan 8.190 nan 0.000 0.432 172 R N 0.738 121.321 120.500 0.139 0.000 2.193 172 R HA 0.249 4.590 4.340 0.000 0.000 0.213 172 R C 0.987 177.376 176.300 0.148 0.000 1.055 172 R CA 0.916 57.095 56.100 0.132 0.000 0.995 172 R CB -1.222 29.130 30.300 0.087 0.000 0.893 172 R HN 1.199 nan 8.270 nan 0.000 0.459 173 T N -4.931 109.707 114.554 0.140 0.000 2.883 173 T HA 0.292 4.642 4.350 0.000 0.000 0.301 173 T C 0.924 175.724 174.700 0.165 0.000 1.158 173 T CA -0.251 61.944 62.100 0.157 0.000 1.007 173 T CB 1.939 70.870 68.868 0.105 0.000 1.186 173 T HN -0.053 nan 8.240 nan 0.000 0.499 174 T N 1.372 116.057 114.554 0.218 0.000 2.684 174 T HA -0.080 4.270 4.350 0.000 0.000 0.267 174 T C 2.422 177.182 174.700 0.100 0.000 1.036 174 T CA 1.882 64.129 62.100 0.245 0.000 1.148 174 T CB -0.901 68.139 68.868 0.287 0.000 0.863 174 T HN 0.882 nan 8.240 nan 0.000 0.436 175 A N 1.330 124.202 122.820 0.087 0.000 1.917 175 A HA -0.227 4.093 4.320 0.000 0.000 0.219 175 A C 2.212 179.783 177.584 -0.022 0.000 1.182 175 A CA 2.146 54.208 52.037 0.042 0.000 0.633 175 A CB -0.676 18.353 19.000 0.048 0.000 0.819 175 A HN 0.646 nan 8.150 nan 0.000 0.448 176 E N -0.782 119.397 120.200 -0.035 0.000 2.150 176 E HA -0.081 4.269 4.350 0.000 0.000 0.193 176 E C 2.053 178.531 176.600 -0.203 0.000 0.985 176 E CA 0.873 57.222 56.400 -0.085 0.000 0.814 176 E CB -0.358 29.315 29.700 -0.046 0.000 0.752 176 E HN 0.539 nan 8.360 nan 0.000 0.466 177 G N 0.505 109.103 108.800 -0.335 0.000 2.404 177 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 177 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 177 G C 1.637 176.202 174.900 -0.559 0.000 1.174 177 G CA 0.823 45.423 45.100 -0.833 0.000 0.780 177 G HN 0.208 nan 8.290 nan 0.000 0.537 178 V N 1.681 121.423 119.914 -0.288 0.000 2.343 178 V HA -0.122 3.999 4.120 0.000 0.000 0.247 178 V C 3.332 179.400 176.094 -0.043 0.000 1.051 178 V CA 1.958 64.224 62.300 -0.056 0.000 1.036 178 V CB -0.878 30.968 31.823 0.039 0.000 0.654 178 V HN 0.465 nan 8.190 nan 0.000 0.451 179 A N 0.016 122.793 122.820 -0.072 0.000 1.908 179 A HA -0.274 4.047 4.320 0.000 0.000 0.218 179 A C 2.407 179.942 177.584 -0.082 0.000 1.181 179 A CA 2.161 54.162 52.037 -0.059 0.000 0.627 179 A CB -0.567 18.397 19.000 -0.060 0.000 0.818 179 A HN 0.494 nan 8.150 nan 0.000 0.445 180 R N -0.572 119.833 120.500 -0.159 0.000 2.081 180 R HA -0.078 4.262 4.340 0.000 0.000 0.235 180 R C 1.962 178.217 176.300 -0.076 0.000 1.131 180 R CA 1.625 57.578 56.100 -0.245 0.000 0.960 180 R CB -0.383 29.562 30.300 -0.592 0.000 0.856 180 R HN 0.307 nan 8.270 nan 0.000 0.436 181 V N 0.988 120.953 119.914 0.086 0.000 2.261 181 V HA -0.258 3.863 4.120 0.000 0.000 0.246 181 V C 2.386 178.545 176.094 0.108 0.000 1.047 181 V CA 2.053 64.486 62.300 0.221 0.000 1.015 181 V CB -0.496 31.462 31.823 0.224 0.000 0.642 181 V HN 0.392 nan 8.190 nan 0.000 0.446 182 R N 0.524 121.059 120.500 0.058 0.000 2.105 182 R HA -0.131 4.209 4.340 0.000 0.000 0.239 182 R C 2.106 178.421 176.300 0.024 0.000 1.135 182 R CA 1.822 57.944 56.100 0.037 0.000 0.967 182 R CB -0.368 29.945 30.300 0.022 0.000 0.861 182 R HN 0.544 nan 8.270 nan 0.000 0.442 183 K N 0.246 120.650 120.400 0.007 0.000 2.437 183 K HA 0.184 4.504 4.320 0.000 0.000 0.205 183 K C 0.986 177.587 176.600 0.001 0.000 1.026 183 K CA 0.229 56.515 56.287 -0.002 0.000 1.153 183 K CB 0.537 33.024 32.500 -0.021 0.000 0.863 183 K HN 0.018 nan 8.250 nan 0.000 0.502 184 S N 1.028 116.745 115.700 0.027 0.000 2.568 184 S HA 0.155 4.625 4.470 0.000 0.000 0.232 184 S C -0.045 174.589 174.600 0.056 0.000 0.975 184 S CA -0.227 57.999 58.200 0.043 0.000 0.949 184 S CB -0.078 63.174 63.200 0.086 0.000 0.829 184 S HN 0.637 nan 8.310 nan 0.000 0.479 185 K N 0.612 121.039 120.400 0.045 0.000 3.069 185 K HA -0.213 4.107 4.320 0.000 0.000 0.267 185 K C 0.768 177.398 176.600 0.050 0.000 1.082 185 K CA 0.336 56.647 56.287 0.040 0.000 0.782 185 K CB -2.257 30.262 32.500 0.031 0.000 1.230 185 K HN 0.606 nan 8.250 nan 0.000 0.488 186 G N 0.121 108.962 108.800 0.067 0.000 2.148 186 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 186 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 186 G C 0.525 175.472 174.900 0.079 0.000 0.981 186 G CA 0.600 45.742 45.100 0.069 0.000 0.670 186 G HN 0.216 nan 8.290 nan 0.000 0.528 187 K N -0.849 119.611 120.400 0.102 0.000 2.387 187 K HA 0.292 4.612 4.320 0.000 0.000 0.198 187 K C -0.199 176.517 176.600 0.193 0.000 1.022 187 K CA -0.198 56.156 56.287 0.112 0.000 1.128 187 K CB 0.274 32.828 32.500 0.090 0.000 0.853 187 K HN 0.622 nan 8.250 nan 0.000 0.523 188 Y N 0.038 120.374 120.300 0.060 0.000 2.362 188 Y HA 0.460 5.011 4.550 0.000 0.000 0.326 188 Y C -1.420 174.548 175.900 0.114 0.000 1.083 188 Y CA -1.123 57.029 58.100 0.087 0.000 1.073 188 Y CB 1.314 39.808 38.460 0.057 0.000 1.211 188 Y HN -0.016 nan 8.280 nan 0.000 0.433 189 A N 4.885 127.503 122.820 -0.336 0.000 2.320 189 A HA 0.664 4.984 4.320 0.000 0.000 0.334 189 A C -2.335 175.045 177.584 -0.340 0.000 1.147 189 A CA -0.529 51.395 52.037 -0.187 0.000 0.820 189 A CB 0.818 19.750 19.000 -0.114 0.000 1.218 189 A HN 0.698 nan 8.150 nan 0.000 0.482 190 Y N 1.423 121.612 120.300 -0.184 0.000 2.350 190 Y HA 0.583 5.133 4.550 0.001 0.000 0.338 190 Y C -1.011 174.892 175.900 0.005 0.000 0.961 190 Y CA -1.212 56.851 58.100 -0.061 0.000 1.100 190 Y CB 1.410 39.963 38.460 0.154 0.000 1.179 190 Y HN 0.552 nan 8.280 nan 0.000 0.454 191 L N 8.016 129.001 121.223 -0.396 0.000 2.260 191 L HA 0.580 4.920 4.340 0.000 0.000 0.289 191 L C -0.575 175.958 176.870 -0.561 0.000 1.057 191 L CA -0.366 54.279 54.840 -0.325 0.000 0.811 191 L CB 0.505 42.484 42.059 -0.134 0.000 1.184 191 L HN 0.663 nan 8.230 nan 0.000 0.429 192 L N -0.142 120.870 121.223 -0.351 0.000 2.600 192 L HA 0.608 4.948 4.340 0.000 0.000 0.257 192 L C -0.936 175.872 176.870 -0.103 0.000 1.048 192 L CA -1.114 53.572 54.840 -0.257 0.000 0.869 192 L CB 1.864 43.793 42.059 -0.217 0.000 1.482 192 L HN 0.340 nan 8.230 nan 0.000 0.408 193 E N 0.941 121.118 120.200 -0.038 0.000 2.376 193 E HA 0.060 4.411 4.350 0.000 0.000 0.266 193 E C 0.939 177.565 176.600 0.044 0.000 1.009 193 E CA 0.474 56.862 56.400 -0.020 0.000 0.902 193 E CB 1.362 31.086 29.700 0.039 0.000 0.972 193 E HN 0.764 nan 8.360 nan 0.000 0.439 194 S N 2.422 118.114 115.700 -0.014 0.000 2.381 194 S HA -0.316 4.154 4.470 0.000 0.000 0.230 194 S C 1.994 176.669 174.600 0.125 0.000 1.052 194 S CA 2.176 60.391 58.200 0.025 0.000 1.068 194 S CB -1.010 62.165 63.200 -0.042 0.000 0.918 194 S HN 0.733 nan 8.310 nan 0.000 0.448 195 T N -0.425 114.214 114.554 0.141 0.000 2.759 195 T HA -0.111 4.240 4.350 0.000 0.000 0.269 195 T C 1.712 176.761 174.700 0.580 0.000 1.042 195 T CA 1.596 63.873 62.100 0.294 0.000 1.140 195 T CB -0.594 68.437 68.868 0.272 0.000 0.864 195 T HN 0.379 nan 8.240 nan 0.000 0.455 196 M N 2.285 122.157 119.600 0.453 0.000 2.132 196 M HA 0.074 4.554 4.480 0.000 0.000 0.263 196 M C 1.999 178.517 176.300 0.362 0.000 1.065 196 M CA 1.347 56.899 55.300 0.420 0.000 1.122 196 M CB -1.104 31.707 32.600 0.352 0.000 1.365 196 M HN 0.166 nan 8.290 nan 0.000 0.411 197 N N 0.562 119.427 118.700 0.275 0.000 2.036 197 N HA -0.203 4.537 4.740 0.000 0.000 0.195 197 N C 1.532 177.181 175.510 0.232 0.000 1.037 197 N CA 2.159 55.339 53.050 0.217 0.000 0.855 197 N CB -0.273 38.302 38.487 0.146 0.000 1.033 197 N HN 0.593 nan 8.380 nan 0.000 0.423 198 E N -1.248 119.126 120.200 0.290 0.000 2.118 198 E HA -0.226 4.124 4.350 0.000 0.000 0.195 198 E C 1.742 178.561 176.600 0.365 0.000 0.992 198 E CA 1.064 57.670 56.400 0.342 0.000 0.804 198 E CB -0.278 29.663 29.700 0.401 0.000 0.741 198 E HN 0.486 nan 8.360 nan 0.000 0.458 199 Y N 1.468 121.926 120.300 0.263 0.000 2.114 199 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 199 Y C 1.968 177.842 175.900 -0.043 0.000 1.143 199 Y CA 1.282 59.331 58.100 -0.085 0.000 1.135 199 Y CB -0.109 38.105 38.460 -0.410 0.000 0.980 199 Y HN -0.048 nan 8.280 nan 0.000 0.499 200 I N 0.916 121.446 120.570 -0.066 0.000 2.361 200 I HA -0.265 3.905 4.170 0.000 0.000 0.251 200 I C 2.370 178.433 176.117 -0.090 0.000 1.133 200 I CA 1.701 62.926 61.300 -0.125 0.000 1.413 200 I CB -1.439 36.603 38.000 0.072 0.000 1.073 200 I HN 0.434 nan 8.210 nan 0.000 0.424 201 E N 0.599 120.802 120.200 0.006 0.000 2.265 201 E HA -0.206 4.144 4.350 0.000 0.000 0.196 201 E C 1.274 177.877 176.600 0.007 0.000 0.996 201 E CA 0.771 57.192 56.400 0.035 0.000 0.832 201 E CB 0.271 30.028 29.700 0.095 0.000 0.756 201 E HN 0.410 nan 8.360 nan 0.000 0.491 202 Q N 0.282 120.051 119.800 -0.052 0.000 2.204 202 Q HA 0.154 4.494 4.340 0.000 0.000 0.209 202 Q C -0.313 175.591 176.000 -0.160 0.000 0.861 202 Q CA 0.107 55.879 55.803 -0.053 0.000 0.971 202 Q CB 0.769 29.516 28.738 0.015 0.000 1.095 202 Q HN 0.016 nan 8.270 nan 0.000 0.486 203 R N 1.608 121.983 120.500 -0.209 0.000 2.514 203 R HA 0.290 4.630 4.340 0.000 0.000 0.301 203 R C 0.242 176.482 176.300 -0.100 0.000 0.962 203 R CA -0.428 55.546 56.100 -0.211 0.000 0.882 203 R CB 1.633 31.732 30.300 -0.335 0.000 1.143 203 R HN 0.139 nan 8.270 nan 0.000 0.452 204 K N 2.804 123.165 120.400 -0.065 0.000 2.276 204 K HA 0.199 4.519 4.320 0.000 0.000 0.259 204 K C -1.547 175.037 176.600 -0.026 0.000 1.001 204 K CA -1.122 55.146 56.287 -0.032 0.000 0.927 204 K CB 0.417 32.907 32.500 -0.018 0.000 0.969 204 K HN 0.233 nan 8.250 nan 0.000 0.490 205 P HA 0.002 nan 4.420 nan 0.000 0.259 205 P C -0.468 176.832 177.300 -0.001 0.000 1.307 205 P CA -0.080 63.018 63.100 -0.004 0.000 0.768 205 P CB -0.855 30.847 31.700 0.003 0.000 1.199 206 c N 0.824 119.420 118.600 -0.007 0.000 4.114 206 c HA -0.131 4.439 4.570 0.000 0.000 0.300 206 c C 1.163 175.261 174.090 0.012 0.000 1.423 206 c CA 0.939 57.268 56.329 0.001 0.000 2.034 206 c CB -3.125 39.387 42.510 0.004 0.000 1.299 206 c HN 0.532 nan 8.230 nan 0.000 0.727 207 D N -0.405 120.004 120.400 0.015 0.000 2.431 207 D HA 0.153 4.793 4.640 0.000 0.000 0.213 207 D C 0.511 176.832 176.300 0.035 0.000 1.130 207 D CA 0.757 54.771 54.000 0.024 0.000 0.834 207 D CB 0.072 40.886 40.800 0.022 0.000 0.985 207 D HN 0.698 nan 8.370 nan 0.000 0.504 208 T N -1.629 112.948 114.554 0.039 0.000 2.924 208 T HA 0.717 5.068 4.350 0.000 0.000 0.291 208 T C -0.003 174.730 174.700 0.055 0.000 1.045 208 T CA -0.992 61.141 62.100 0.055 0.000 1.015 208 T CB 2.299 71.210 68.868 0.072 0.000 1.103 208 T HN 0.239 nan 8.240 nan 0.000 0.496 209 M N 0.064 119.701 119.600 0.061 0.000 2.520 209 M HA 0.596 5.077 4.480 0.000 0.000 0.283 209 M C -1.317 175.020 176.300 0.062 0.000 1.237 209 M CA -1.062 54.274 55.300 0.060 0.000 0.885 209 M CB 2.479 35.107 32.600 0.046 0.000 1.727 209 M HN 0.677 nan 8.290 nan 0.000 0.468 210 K N 2.603 123.042 120.400 0.065 0.000 2.258 210 K HA 0.587 4.908 4.320 0.000 0.000 0.284 210 K C -1.148 175.474 176.600 0.036 0.000 1.051 210 K CA -0.582 55.740 56.287 0.057 0.000 0.923 210 K CB 1.064 33.606 32.500 0.070 0.000 1.046 210 K HN 0.714 nan 8.250 nan 0.000 0.474 211 V N 0.984 120.912 119.914 0.023 0.000 2.604 211 V HA 0.869 4.989 4.120 0.000 0.000 0.305 211 V C 0.140 176.237 176.094 0.005 0.000 1.043 211 V CA 0.227 62.534 62.300 0.012 0.000 0.888 211 V CB 0.665 32.492 31.823 0.007 0.000 0.995 211 V HN 1.107 nan 8.190 nan 0.000 0.429 212 G N 2.700 111.503 108.800 0.006 0.000 2.782 212 G HA2 0.328 4.289 3.960 0.000 0.000 0.228 212 G HA3 0.328 4.289 3.960 0.000 0.000 0.228 212 G C 0.195 175.096 174.900 0.002 0.000 1.372 212 G CA -0.043 45.061 45.100 0.006 0.000 0.862 212 G HN 2.099 nan 8.290 nan 0.000 0.547 213 G N -0.654 108.148 108.800 0.004 0.000 2.522 213 G HA2 0.548 4.509 3.960 0.000 0.000 0.304 213 G HA3 0.548 4.509 3.960 0.000 0.000 0.304 213 G C 0.043 174.931 174.900 -0.020 0.000 1.210 213 G CA -0.187 44.909 45.100 -0.007 0.000 0.960 213 G HN 0.839 nan 8.290 nan 0.000 0.497 214 N N -0.712 117.960 118.700 -0.046 0.000 2.479 214 N HA 0.086 4.826 4.740 0.000 0.000 0.257 214 N C 1.034 176.489 175.510 -0.092 0.000 1.232 214 N CA -0.507 52.487 53.050 -0.093 0.000 0.920 214 N CB 1.469 39.885 38.487 -0.119 0.000 1.105 214 N HN 0.157 nan 8.380 nan 0.000 0.444 215 L N 0.616 121.727 121.223 -0.187 0.000 2.492 215 L HA 0.083 4.423 4.340 0.000 0.000 0.223 215 L C 0.483 177.236 176.870 -0.195 0.000 1.132 215 L CA 0.968 55.690 54.840 -0.196 0.000 0.850 215 L CB -0.677 41.049 42.059 -0.555 0.000 0.966 215 L HN 0.680 nan 8.230 nan 0.000 0.454 216 D N -4.307 115.931 120.400 -0.270 0.000 2.779 216 D HA 0.296 4.936 4.640 0.000 0.000 0.331 216 D C -0.890 175.295 176.300 -0.191 0.000 1.331 216 D CA -0.654 53.227 54.000 -0.199 0.000 0.866 216 D CB 0.854 41.485 40.800 -0.281 0.000 1.409 216 D HN -0.288 nan 8.370 nan 0.000 0.486 217 S N -0.950 114.656 115.700 -0.156 0.000 2.561 217 S HA 0.724 5.194 4.470 0.000 0.000 0.303 217 S C -0.757 173.734 174.600 -0.182 0.000 1.110 217 S CA -0.806 57.296 58.200 -0.163 0.000 1.034 217 S CB 1.387 64.516 63.200 -0.118 0.000 1.010 217 S HN 0.471 nan 8.310 nan 0.000 0.482 218 K N 0.775 121.034 120.400 -0.236 0.000 2.175 218 K HA 0.893 5.213 4.320 0.000 0.000 0.257 218 K C -0.399 176.011 176.600 -0.317 0.000 1.026 218 K CA -1.261 54.872 56.287 -0.256 0.000 0.866 218 K CB 1.083 33.416 32.500 -0.279 0.000 1.474 218 K HN 0.642 nan 8.250 nan 0.000 0.442 219 G N -0.182 108.405 108.800 -0.354 0.000 2.698 219 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 219 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 219 G C -2.016 172.639 174.900 -0.408 0.000 1.437 219 G CA -0.457 44.396 45.100 -0.412 0.000 0.852 219 G HN 0.227 nan 8.290 nan 0.000 0.499 220 Y N -0.142 119.850 120.300 -0.513 0.000 2.361 220 Y HA 0.741 5.291 4.550 0.000 0.000 0.332 220 Y C 0.890 176.419 175.900 -0.619 0.000 1.101 220 Y CA -0.839 56.891 58.100 -0.617 0.000 1.137 220 Y CB 2.202 40.086 38.460 -0.959 0.000 1.207 220 Y HN 0.758 nan 8.280 nan 0.000 0.463 221 G N 1.962 110.769 108.800 0.010 0.000 2.642 221 G HA2 0.640 4.600 3.960 0.000 0.000 0.293 221 G HA3 0.640 4.600 3.960 0.000 0.000 0.293 221 G C -1.495 173.780 174.900 0.626 0.000 1.341 221 G CA -0.933 44.364 45.100 0.329 0.000 0.916 221 G HN 0.529 nan 8.290 nan 0.000 0.474 222 I N 1.327 122.216 120.570 0.531 0.000 2.371 222 I HA 0.460 4.630 4.170 0.000 0.000 0.290 222 I C 0.726 176.936 176.117 0.155 0.000 1.028 222 I CA -0.287 61.193 61.300 0.301 0.000 1.345 222 I CB 1.547 39.650 38.000 0.173 0.000 1.407 222 I HN 0.516 nan 8.210 nan 0.000 0.501 223 A N 4.977 127.780 122.820 -0.029 0.000 2.324 223 A HA 0.855 5.176 4.320 0.000 0.000 0.330 223 A C -0.143 177.292 177.584 -0.247 0.000 1.165 223 A CA -0.394 51.442 52.037 -0.335 0.000 0.813 223 A CB 1.034 19.628 19.000 -0.676 0.000 1.197 223 A HN 0.707 nan 8.150 nan 0.000 0.484 224 T N 0.166 114.557 114.554 -0.271 0.000 2.896 224 T HA 0.782 5.132 4.350 0.000 0.000 0.297 224 T C -3.138 171.420 174.700 -0.236 0.000 1.108 224 T CA -1.912 60.064 62.100 -0.206 0.000 1.004 224 T CB 1.834 70.615 68.868 -0.144 0.000 1.159 224 T HN 0.449 nan 8.240 nan 0.000 0.499 225 P HA 0.225 nan 4.420 nan 0.000 0.272 225 P C -0.592 176.605 177.300 -0.171 0.000 1.230 225 P CA -0.534 62.442 63.100 -0.208 0.000 0.788 225 P CB 0.659 32.254 31.700 -0.176 0.000 0.949 226 K N 0.574 120.874 120.400 -0.168 0.000 2.451 226 K HA 0.269 4.589 4.320 0.000 0.000 0.280 226 K C 1.246 177.790 176.600 -0.095 0.000 1.020 226 K CA 1.072 57.285 56.287 -0.123 0.000 1.008 226 K CB -0.480 31.951 32.500 -0.115 0.000 0.917 226 K HN 0.846 nan 8.250 nan 0.000 0.478 227 G N 1.617 110.372 108.800 -0.074 0.000 2.159 227 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 227 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 227 G C 0.192 175.056 174.900 -0.061 0.000 0.977 227 G CA 0.380 45.444 45.100 -0.058 0.000 0.652 227 G HN 0.617 nan 8.290 nan 0.000 0.531 228 S N 0.273 115.928 115.700 -0.075 0.000 2.560 228 S HA 0.442 4.912 4.470 0.000 0.000 0.284 228 S C 1.885 176.449 174.600 -0.060 0.000 1.327 228 S CA 0.947 59.099 58.200 -0.079 0.000 1.055 228 S CB 0.827 63.967 63.200 -0.101 0.000 0.868 228 S HN 1.530 nan 8.310 nan 0.000 0.506 229 S N 4.530 120.195 115.700 -0.059 0.000 2.561 229 S HA 0.103 4.573 4.470 0.000 0.000 0.225 229 S C 1.460 176.040 174.600 -0.034 0.000 0.977 229 S CA 0.089 58.266 58.200 -0.039 0.000 0.926 229 S CB -0.328 62.852 63.200 -0.034 0.000 0.769 229 S HN 0.727 nan 8.310 nan 0.000 0.533 230 L N 0.800 121.987 121.223 -0.059 0.000 2.354 230 L HA 0.233 4.573 4.340 0.000 0.000 0.212 230 L C 2.768 179.630 176.870 -0.013 0.000 1.091 230 L CA 0.565 55.377 54.840 -0.048 0.000 0.828 230 L CB -0.941 41.037 42.059 -0.135 0.000 0.973 230 L HN 0.498 nan 8.230 nan 0.000 0.461 231 G N 0.890 109.672 108.800 -0.030 0.000 2.553 231 G HA2 -0.429 3.531 3.960 0.000 0.000 0.218 231 G HA3 -0.429 3.531 3.960 0.000 0.000 0.218 231 G C 1.278 176.185 174.900 0.012 0.000 1.195 231 G CA 1.533 46.624 45.100 -0.016 0.000 0.779 231 G HN 0.389 nan 8.290 nan 0.000 0.577 232 N N 1.071 119.778 118.700 0.013 0.000 2.069 232 N HA -0.013 4.727 4.740 0.000 0.000 0.191 232 N C 2.392 177.924 175.510 0.037 0.000 1.031 232 N CA 2.034 55.097 53.050 0.023 0.000 0.852 232 N CB -0.466 38.032 38.487 0.018 0.000 1.018 232 N HN 0.294 nan 8.380 nan 0.000 0.423 233 A N -0.149 122.700 122.820 0.048 0.000 1.933 233 A HA -0.051 4.269 4.320 0.000 0.000 0.218 233 A C 2.426 180.056 177.584 0.077 0.000 1.175 233 A CA 1.505 53.583 52.037 0.069 0.000 0.628 233 A CB -0.864 18.194 19.000 0.096 0.000 0.814 233 A HN 0.201 nan 8.150 nan 0.000 0.444 234 V N 0.797 120.762 119.914 0.085 0.000 2.343 234 V HA -0.256 3.864 4.120 0.000 0.000 0.247 234 V C 2.443 178.575 176.094 0.064 0.000 1.051 234 V CA 2.328 64.680 62.300 0.086 0.000 1.036 234 V CB -1.038 30.836 31.823 0.084 0.000 0.654 234 V HN 0.765 nan 8.190 nan 0.000 0.451 235 N N 0.305 119.040 118.700 0.059 0.000 2.084 235 N HA -0.131 4.609 4.740 0.000 0.000 0.190 235 N C 1.655 177.191 175.510 0.043 0.000 1.030 235 N CA 1.616 54.702 53.050 0.059 0.000 0.849 235 N CB -0.281 38.237 38.487 0.052 0.000 1.012 235 N HN 0.438 nan 8.380 nan 0.000 0.423 236 L N -0.401 120.843 121.223 0.034 0.000 2.201 236 L HA -0.007 4.333 4.340 0.000 0.000 0.212 236 L C 2.365 179.233 176.870 -0.003 0.000 1.105 236 L CA 0.951 55.803 54.840 0.020 0.000 0.775 236 L CB -0.536 41.539 42.059 0.026 0.000 0.913 236 L HN 0.236 nan 8.230 nan 0.000 0.440 237 A N -0.202 122.615 122.820 -0.005 0.000 1.898 237 A HA -0.117 4.203 4.320 0.000 0.000 0.216 237 A C 2.344 179.875 177.584 -0.087 0.000 1.181 237 A CA 1.460 53.456 52.037 -0.069 0.000 0.620 237 A CB -0.699 18.284 19.000 -0.028 0.000 0.819 237 A HN 0.158 nan 8.150 nan 0.000 0.442 238 V N 0.239 120.146 119.914 -0.012 0.000 2.343 238 V HA -0.261 3.859 4.120 0.000 0.000 0.247 238 V C 2.580 178.689 176.094 0.024 0.000 1.051 238 V CA 1.971 64.289 62.300 0.031 0.000 1.036 238 V CB -0.754 31.135 31.823 0.110 0.000 0.654 238 V HN 0.563 nan 8.190 nan 0.000 0.451 239 L N -0.284 120.949 121.223 0.017 0.000 2.046 239 L HA -0.220 4.120 4.340 0.000 0.000 0.208 239 L C 2.590 179.451 176.870 -0.015 0.000 1.077 239 L CA 2.035 56.882 54.840 0.011 0.000 0.747 239 L CB -0.613 41.454 42.059 0.013 0.000 0.896 239 L HN 0.313 nan 8.230 nan 0.000 0.432 240 K N 0.621 120.991 120.400 -0.051 0.000 2.057 240 K HA -0.175 4.145 4.320 0.000 0.000 0.207 240 K C 2.146 178.683 176.600 -0.105 0.000 1.049 240 K CA 1.277 57.513 56.287 -0.085 0.000 0.931 240 K CB -0.075 32.340 32.500 -0.143 0.000 0.714 240 K HN 0.200 nan 8.250 nan 0.000 0.440 241 L N 0.873 122.014 121.223 -0.136 0.000 2.083 241 L HA -0.194 4.147 4.340 0.000 0.000 0.209 241 L C 2.381 179.239 176.870 -0.019 0.000 1.083 241 L CA 1.287 56.065 54.840 -0.103 0.000 0.752 241 L CB -0.610 41.385 42.059 -0.108 0.000 0.899 241 L HN 0.335 nan 8.230 nan 0.000 0.433 242 N N 0.443 119.150 118.700 0.010 0.000 2.106 242 N HA -0.199 4.541 4.740 0.000 0.000 0.188 242 N C 1.731 177.254 175.510 0.023 0.000 1.029 242 N CA 1.440 54.514 53.050 0.039 0.000 0.848 242 N CB 0.045 38.563 38.487 0.053 0.000 1.007 242 N HN 0.286 nan 8.380 nan 0.000 0.423 243 E N -0.373 119.832 120.200 0.008 0.000 2.204 243 E HA -0.141 4.209 4.350 0.000 0.000 0.194 243 E C 1.808 178.413 176.600 0.008 0.000 0.989 243 E CA 0.625 57.029 56.400 0.007 0.000 0.824 243 E CB -0.036 29.665 29.700 0.003 0.000 0.756 243 E HN 0.561 nan 8.360 nan 0.000 0.477 244 Q N -0.852 118.949 119.800 0.003 0.000 2.230 244 Q HA -0.024 4.317 4.340 0.000 0.000 0.202 244 Q C 1.289 177.302 176.000 0.020 0.000 0.963 244 Q CA 0.813 56.622 55.803 0.010 0.000 0.866 244 Q CB 0.471 29.212 28.738 0.004 0.000 0.931 244 Q HN 0.427 nan 8.270 nan 0.000 0.452 245 G N 0.102 108.917 108.800 0.025 0.000 2.179 245 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 245 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 245 G C 0.547 175.476 174.900 0.049 0.000 0.990 245 G CA 0.179 45.301 45.100 0.037 0.000 0.646 245 G HN 0.309 nan 8.290 nan 0.000 0.517 246 L N 0.856 122.104 121.223 0.041 0.000 2.083 246 L HA 0.103 4.443 4.340 0.000 0.000 0.209 246 L C 2.718 179.633 176.870 0.075 0.000 1.083 246 L CA 2.462 57.329 54.840 0.045 0.000 0.752 246 L CB -0.746 41.323 42.059 0.017 0.000 0.899 246 L HN 0.478 nan 8.230 nan 0.000 0.433 247 L N -0.495 120.787 121.223 0.097 0.000 2.131 247 L HA -0.215 4.125 4.340 0.000 0.000 0.210 247 L C 2.260 179.269 176.870 0.231 0.000 1.092 247 L CA 1.148 56.101 54.840 0.188 0.000 0.759 247 L CB -0.660 41.535 42.059 0.227 0.000 0.903 247 L HN 0.281 nan 8.230 nan 0.000 0.435 248 D N 0.143 120.633 120.400 0.150 0.000 2.162 248 D HA -0.162 4.478 4.640 0.000 0.000 0.203 248 D C 2.078 178.472 176.300 0.156 0.000 0.967 248 D CA 0.917 54.997 54.000 0.134 0.000 0.840 248 D CB 0.063 40.914 40.800 0.084 0.000 0.972 248 D HN 0.265 nan 8.370 nan 0.000 0.482 249 K N 1.051 121.530 120.400 0.131 0.000 2.032 249 K HA -0.109 4.211 4.320 0.000 0.000 0.209 249 K C 2.240 178.942 176.600 0.170 0.000 1.048 249 K CA 0.826 57.184 56.287 0.119 0.000 0.927 249 K CB -0.126 32.422 32.500 0.081 0.000 0.712 249 K HN 0.079 nan 8.250 nan 0.000 0.441 250 L N 0.702 122.055 121.223 0.216 0.000 2.141 250 L HA -0.142 4.198 4.340 0.000 0.000 0.209 250 L C 2.690 179.938 176.870 0.631 0.000 1.094 250 L CA 1.262 56.304 54.840 0.337 0.000 0.763 250 L CB -0.359 41.768 42.059 0.113 0.000 0.908 250 L HN 0.301 nan 8.230 nan 0.000 0.437 251 K N 0.110 120.842 120.400 0.554 0.000 2.103 251 K HA -0.124 4.196 4.320 0.000 0.000 0.204 251 K C 1.925 178.798 176.600 0.455 0.000 1.052 251 K CA 0.941 57.509 56.287 0.468 0.000 0.945 251 K CB 0.147 32.660 32.500 0.022 0.000 0.722 251 K HN 0.232 nan 8.250 nan 0.000 0.443 252 N N 1.551 120.450 118.700 0.330 0.000 2.043 252 N HA -0.214 4.526 4.740 0.000 0.000 0.193 252 N C 1.594 177.254 175.510 0.250 0.000 1.037 252 N CA 1.268 54.508 53.050 0.317 0.000 0.851 252 N CB -0.243 38.372 38.487 0.214 0.000 1.027 252 N HN 0.268 nan 8.380 nan 0.000 0.422 253 K N -0.011 120.475 120.400 0.143 0.000 2.020 253 K HA -0.169 4.151 4.320 0.000 0.000 0.212 253 K C 1.723 178.201 176.600 -0.204 0.000 1.050 253 K CA 1.603 57.828 56.287 -0.103 0.000 0.929 253 K CB -0.237 32.103 32.500 -0.266 0.000 0.714 253 K HN 0.221 nan 8.250 nan 0.000 0.443 254 W N -0.991 120.456 121.300 0.245 0.000 2.863 254 W HA 0.043 4.703 4.660 0.000 0.000 0.258 254 W C 1.975 178.498 176.519 0.007 0.000 1.298 254 W CA -0.513 56.901 57.345 0.116 0.000 1.451 254 W CB 0.054 29.566 29.460 0.087 0.000 1.107 254 W HN 0.220 nan 8.180 nan 0.000 0.641 255 W N -1.993 119.335 121.300 0.046 0.000 2.726 255 W HA -0.025 4.635 4.660 0.001 0.000 0.285 255 W C 1.414 177.638 176.519 -0.492 0.000 1.110 255 W CA 0.905 58.082 57.345 -0.281 0.000 1.579 255 W CB -0.777 28.269 29.460 -0.689 0.000 1.118 255 W HN -0.123 nan 8.180 nan 0.000 0.556 256 Y N -0.025 120.489 120.300 0.356 0.000 2.524 256 Y HA 0.038 4.588 4.550 0.000 0.000 0.270 256 Y C 1.817 177.783 175.900 0.109 0.000 1.094 256 Y CA 0.259 58.477 58.100 0.197 0.000 1.276 256 Y CB -0.850 37.712 38.460 0.170 0.000 1.130 256 Y HN -0.214 nan 8.280 nan 0.000 0.536 257 D N 0.501 121.007 120.400 0.176 0.000 2.264 257 D HA -0.078 4.562 4.640 0.000 0.000 0.208 257 D C 1.282 177.599 176.300 0.028 0.000 0.966 257 D CA 1.240 55.285 54.000 0.075 0.000 0.864 257 D CB 0.001 40.804 40.800 0.006 0.000 0.933 257 D HN 0.311 nan 8.370 nan 0.000 0.499 258 K N -0.135 120.281 120.400 0.027 0.000 2.358 258 K HA 0.210 4.530 4.320 0.000 0.000 0.200 258 K C 0.916 177.528 176.600 0.020 0.000 1.030 258 K CA -0.214 56.080 56.287 0.011 0.000 1.097 258 K CB 1.261 33.767 32.500 0.009 0.000 0.862 258 K HN -0.055 nan 8.250 nan 0.000 0.534 259 G N 2.570 111.395 108.800 0.042 0.000 2.353 259 G HA2 -0.117 3.843 3.960 0.000 0.000 0.239 259 G HA3 -0.117 3.843 3.960 0.000 0.000 0.239 259 G C 0.205 175.117 174.900 0.020 0.000 1.295 259 G CA -0.058 45.058 45.100 0.026 0.000 0.884 259 G HN 0.397 nan 8.290 nan 0.000 0.537 260 E N 0.856 121.047 120.200 -0.014 0.000 2.685 260 E HA 0.248 4.598 4.350 0.000 0.000 0.208 260 E C 0.046 176.645 176.600 -0.001 0.000 0.996 260 E CA -0.600 55.796 56.400 -0.006 0.000 1.054 260 E CB -0.033 29.656 29.700 -0.019 0.000 1.075 260 E HN 0.295 nan 8.360 nan 0.000 0.460 261 c N 0.000 118.608 118.600 0.013 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.018 0.000 1.963 261 c CB 0.000 42.521 42.510 0.018 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568