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 3evf_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTLGEVWKRE LNLLDKRQFE LYKRTDIVEV DRDTARRHLA EGKVDTGVAV DATA SEQUENCE SRGTAKLRWF HERGYVKLEG RVIDLGCGRG GWCYYAAAQK EVSGVKGFTL DATA SEQUENCE GRDGHEKPMN VQSLGWNIIT FKDKTDIHRL EPVKCDTLLC DIGESSSSSV DATA SEQUENCE TEGERTVRVL DTVEKWLACG VDNFCVKVLA PYMPDVLEKL ELLQRRFGGT DATA SEQUENCE VIRNPLSRNS THEMYYVSGA RSNVTFTVNQ TSRLLMRRMR RPTGKVTLEA DATA SEQUENCE DVILPIGTRS V 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.637 176.600 0.062 0.000 0.988 6 K CA 0.000 56.317 56.287 0.051 0.000 0.838 6 K CB 0.000 32.525 32.500 0.041 0.000 1.064 7 T N 0.471 115.074 114.554 0.082 0.000 2.856 7 T HA 0.117 4.467 4.350 0.001 0.000 0.306 7 T C 1.286 176.046 174.700 0.100 0.000 1.062 7 T CA -0.260 61.894 62.100 0.090 0.000 1.083 7 T CB 1.018 69.954 68.868 0.112 0.000 0.984 7 T HN 0.169 nan 8.240 nan 0.000 0.542 8 L N 2.581 123.858 121.223 0.091 0.000 2.079 8 L HA 0.142 4.482 4.340 0.001 0.000 0.210 8 L C 2.580 179.533 176.870 0.139 0.000 1.081 8 L CA 2.435 57.332 54.840 0.096 0.000 0.752 8 L CB -1.329 40.774 42.059 0.073 0.000 0.896 8 L HN 1.010 nan 8.230 nan 0.000 0.433 9 G N -1.525 107.366 108.800 0.152 0.000 2.432 9 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 9 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 9 G C 1.443 176.338 174.900 -0.007 0.000 1.135 9 G CA 0.687 45.853 45.100 0.110 0.000 0.767 9 G HN 0.517 nan 8.290 nan 0.000 0.550 10 E N -0.053 120.235 120.200 0.147 0.000 2.106 10 E HA -0.058 4.293 4.350 0.001 0.000 0.192 10 E C 2.697 179.332 176.600 0.058 0.000 0.984 10 E CA 0.717 57.205 56.400 0.146 0.000 0.806 10 E CB -0.045 29.767 29.700 0.188 0.000 0.750 10 E HN 0.319 nan 8.360 nan 0.000 0.458 11 V N 0.643 120.602 119.914 0.075 0.000 2.358 11 V HA -0.226 3.894 4.120 0.001 0.000 0.246 11 V C 1.948 178.057 176.094 0.025 0.000 1.047 11 V CA 1.829 64.154 62.300 0.042 0.000 1.035 11 V CB -0.579 31.277 31.823 0.055 0.000 0.658 11 V HN 0.473 nan 8.190 nan 0.000 0.452 12 W N 1.806 123.043 121.300 -0.106 0.000 2.335 12 W HA -0.279 4.382 4.660 0.001 0.000 0.311 12 W C 2.482 178.905 176.519 -0.159 0.000 1.213 12 W CA 2.332 59.599 57.345 -0.128 0.000 1.274 12 W CB -0.232 29.164 29.460 -0.108 0.000 1.148 12 W HN 0.080 nan 8.180 nan 0.000 0.498 13 K N 0.966 121.140 120.400 -0.377 0.000 2.057 13 K HA -0.211 4.109 4.320 0.001 0.000 0.207 13 K C 2.326 178.656 176.600 -0.450 0.000 1.049 13 K CA 2.101 57.992 56.287 -0.660 0.000 0.931 13 K CB -0.730 31.597 32.500 -0.289 0.000 0.714 13 K HN 0.246 nan 8.250 nan 0.000 0.440 14 R N 0.514 120.862 120.500 -0.253 0.000 2.081 14 R HA -0.100 4.241 4.340 0.001 0.000 0.235 14 R C 1.810 177.977 176.300 -0.223 0.000 1.131 14 R CA 1.872 57.863 56.100 -0.182 0.000 0.960 14 R CB -0.115 30.127 30.300 -0.097 0.000 0.856 14 R HN 0.334 nan 8.270 nan 0.000 0.436 15 E N 0.377 120.422 120.200 -0.259 0.000 2.152 15 E HA -0.185 4.165 4.350 0.001 0.000 0.192 15 E C 1.968 178.362 176.600 -0.343 0.000 0.983 15 E CA 0.799 57.049 56.400 -0.250 0.000 0.818 15 E CB -0.081 29.497 29.700 -0.204 0.000 0.758 15 E HN 0.218 nan 8.360 nan 0.000 0.467 16 L N 1.921 122.816 121.223 -0.546 0.000 2.017 16 L HA -0.164 4.177 4.340 0.001 0.000 0.208 16 L C 1.555 178.234 176.870 -0.320 0.000 1.073 16 L CA 1.700 56.210 54.840 -0.550 0.000 0.745 16 L CB -0.374 41.164 42.059 -0.868 0.000 0.894 16 L HN -0.002 nan 8.230 nan 0.000 0.432 17 N N -0.466 118.049 118.700 -0.308 0.000 2.453 17 N HA -0.077 4.663 4.740 0.001 0.000 0.183 17 N C 1.671 177.074 175.510 -0.178 0.000 1.041 17 N CA 1.018 53.928 53.050 -0.233 0.000 0.900 17 N CB -0.147 38.222 38.487 -0.195 0.000 0.961 17 N HN 0.432 nan 8.380 nan 0.000 0.443 18 L N 0.329 121.454 121.223 -0.164 0.000 2.509 18 L HA 0.166 4.506 4.340 0.001 0.000 0.222 18 L C 0.514 177.328 176.870 -0.093 0.000 1.123 18 L CA -0.012 54.758 54.840 -0.117 0.000 0.856 18 L CB -0.007 41.988 42.059 -0.106 0.000 0.985 18 L HN -0.013 nan 8.230 nan 0.000 0.456 19 L N 0.913 122.079 121.223 -0.094 0.000 2.456 19 L HA 0.027 4.367 4.340 0.001 0.000 0.272 19 L C 0.322 177.182 176.870 -0.015 0.000 1.189 19 L CA -0.499 54.321 54.840 -0.034 0.000 0.846 19 L CB 0.253 42.327 42.059 0.025 0.000 1.111 19 L HN 0.167 nan 8.230 nan 0.000 0.475 20 D N 1.305 121.710 120.400 0.008 0.000 2.414 20 D HA 0.031 4.671 4.640 0.001 0.000 0.251 20 D C 0.794 177.128 176.300 0.055 0.000 1.252 20 D CA -0.608 53.397 54.000 0.009 0.000 0.999 20 D CB 0.656 41.462 40.800 0.010 0.000 1.093 20 D HN 0.267 nan 8.370 nan 0.000 0.515 21 K N -0.452 119.976 120.400 0.047 0.000 2.063 21 K HA -0.162 4.159 4.320 0.001 0.000 0.208 21 K C 2.056 178.739 176.600 0.139 0.000 1.048 21 K CA 1.523 57.865 56.287 0.093 0.000 0.928 21 K CB -0.152 32.380 32.500 0.054 0.000 0.713 21 K HN 0.469 nan 8.250 nan 0.000 0.442 22 R N -0.085 120.468 120.500 0.088 0.000 2.093 22 R HA -0.045 4.296 4.340 0.001 0.000 0.224 22 R C 2.243 178.596 176.300 0.088 0.000 1.101 22 R CA 1.383 57.528 56.100 0.075 0.000 0.979 22 R CB -0.039 30.288 30.300 0.045 0.000 0.877 22 R HN 0.333 nan 8.270 nan 0.000 0.441 23 Q N -0.564 119.293 119.800 0.095 0.000 2.096 23 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 23 Q C 1.843 177.941 176.000 0.163 0.000 0.982 23 Q CA 1.803 57.664 55.803 0.098 0.000 0.850 23 Q CB -0.208 28.570 28.738 0.068 0.000 0.901 23 Q HN 0.280 nan 8.270 nan 0.000 0.422 24 F N 1.959 121.936 119.950 0.044 0.000 2.102 24 F HA -0.198 4.329 4.527 0.001 0.000 0.298 24 F C 2.049 177.917 175.800 0.113 0.000 1.105 24 F CA 1.365 59.417 58.000 0.087 0.000 1.239 24 F CB 0.007 39.031 39.000 0.041 0.000 0.991 24 F HN -0.022 nan 8.300 nan 0.000 0.474 25 E N 0.276 120.489 120.200 0.022 0.000 2.077 25 E HA -0.216 4.135 4.350 0.001 0.000 0.193 25 E C 2.257 178.793 176.600 -0.107 0.000 0.989 25 E CA 1.235 57.579 56.400 -0.093 0.000 0.800 25 E CB -0.961 28.748 29.700 0.015 0.000 0.746 25 E HN 0.424 nan 8.360 nan 0.000 0.452 26 L N 0.356 121.566 121.223 -0.023 0.000 2.056 26 L HA -0.177 4.164 4.340 0.001 0.000 0.207 26 L C 2.385 179.246 176.870 -0.015 0.000 1.078 26 L CA 1.541 56.375 54.840 -0.011 0.000 0.749 26 L CB -0.757 41.320 42.059 0.030 0.000 0.901 26 L HN 0.090 nan 8.230 nan 0.000 0.433 27 Y N 0.383 120.614 120.300 -0.114 0.000 2.181 27 Y HA -0.223 4.327 4.550 0.001 0.000 0.288 27 Y C 2.436 178.240 175.900 -0.160 0.000 1.146 27 Y CA 1.908 59.945 58.100 -0.105 0.000 1.164 27 Y CB -0.260 38.158 38.460 -0.071 0.000 0.982 27 Y HN 0.149 nan 8.280 nan 0.000 0.515 28 K N 0.055 120.173 120.400 -0.470 0.000 2.152 28 K HA -0.148 4.172 4.320 0.001 0.000 0.206 28 K C 1.561 177.943 176.600 -0.363 0.000 1.048 28 K CA 1.550 57.520 56.287 -0.529 0.000 0.933 28 K CB -0.123 32.064 32.500 -0.522 0.000 0.721 28 K HN 0.346 nan 8.250 nan 0.000 0.447 29 R N 0.307 120.652 120.500 -0.259 0.000 2.426 29 R HA 0.079 4.419 4.340 0.001 0.000 0.263 29 R C -0.253 175.954 176.300 -0.155 0.000 0.961 29 R CA 0.042 56.036 56.100 -0.176 0.000 1.086 29 R CB 0.701 30.930 30.300 -0.118 0.000 1.186 29 R HN -0.077 nan 8.270 nan 0.000 0.537 30 T N 2.004 116.437 114.554 -0.201 0.000 2.727 30 T HA 0.055 4.406 4.350 0.001 0.000 0.298 30 T C -0.219 174.400 174.700 -0.135 0.000 0.942 30 T CA -0.350 61.668 62.100 -0.136 0.000 0.997 30 T CB 0.781 69.597 68.868 -0.088 0.000 0.917 30 T HN 0.233 nan 8.240 nan 0.000 0.487 31 D N 1.134 121.477 120.400 -0.094 0.000 2.882 31 D HA -0.163 4.478 4.640 0.001 0.000 0.229 31 D C 0.492 176.728 176.300 -0.106 0.000 1.167 31 D CA 0.759 54.708 54.000 -0.084 0.000 0.759 31 D CB -1.512 39.249 40.800 -0.066 0.000 1.088 31 D HN 0.765 nan 8.370 nan 0.000 0.425 32 I N -3.366 117.130 120.570 -0.124 0.000 2.834 32 I HA 0.564 4.734 4.170 0.001 0.000 0.305 32 I C 0.312 176.362 176.117 -0.112 0.000 1.008 32 I CA -0.946 60.273 61.300 -0.134 0.000 1.273 32 I CB 1.674 39.582 38.000 -0.152 0.000 1.432 32 I HN -0.145 nan 8.210 nan 0.000 0.557 33 V N 3.390 123.231 119.914 -0.122 0.000 2.638 33 V HA 0.609 4.729 4.120 0.001 0.000 0.306 33 V C -0.923 175.105 176.094 -0.109 0.000 1.052 33 V CA 0.008 62.244 62.300 -0.108 0.000 0.885 33 V CB 1.782 33.534 31.823 -0.119 0.000 0.999 33 V HN 1.094 nan 8.190 nan 0.000 0.424 34 E N 4.881 125.031 120.200 -0.084 0.000 2.390 34 E HA 0.674 5.025 4.350 0.001 0.000 0.277 34 E C -1.009 175.558 176.600 -0.054 0.000 0.939 34 E CA -1.038 55.319 56.400 -0.073 0.000 0.769 34 E CB 2.180 31.842 29.700 -0.064 0.000 1.251 34 E HN 0.796 nan 8.360 nan 0.000 0.450 35 V N -0.924 118.963 119.914 -0.045 0.000 2.881 35 V HA 0.287 4.407 4.120 0.001 0.000 0.303 35 V C 0.135 176.212 176.094 -0.029 0.000 1.070 35 V CA -0.623 61.657 62.300 -0.032 0.000 1.074 35 V CB 1.305 33.114 31.823 -0.023 0.000 1.012 35 V HN 0.815 nan 8.190 nan 0.000 0.482 36 D N 3.004 123.388 120.400 -0.027 0.000 2.336 36 D HA 0.196 4.836 4.640 0.001 0.000 0.249 36 D C 0.769 177.050 176.300 -0.031 0.000 1.213 36 D CA -0.240 53.743 54.000 -0.028 0.000 0.870 36 D CB 0.897 41.680 40.800 -0.028 0.000 1.076 36 D HN 0.547 nan 8.370 nan 0.000 0.483 37 R N 2.929 123.412 120.500 -0.028 0.000 2.334 37 R HA -0.006 4.335 4.340 0.001 0.000 0.216 37 R C 1.271 177.549 176.300 -0.037 0.000 0.905 37 R CA -0.181 55.901 56.100 -0.029 0.000 1.064 37 R CB 0.043 30.332 30.300 -0.017 0.000 1.046 37 R HN 0.621 nan 8.270 nan 0.000 0.508 38 D N 0.779 121.157 120.400 -0.037 0.000 2.103 38 D HA -0.167 4.473 4.640 0.001 0.000 0.190 38 D C 0.745 177.012 176.300 -0.055 0.000 0.997 38 D CA 1.775 55.754 54.000 -0.035 0.000 0.833 38 D CB 0.435 41.218 40.800 -0.028 0.000 0.961 38 D HN 0.050 nan 8.370 nan 0.000 0.447 39 T N 0.639 115.135 114.554 -0.096 0.000 2.708 39 T HA -0.083 4.267 4.350 0.001 0.000 0.266 39 T C 2.030 176.565 174.700 -0.274 0.000 1.037 39 T CA 1.780 63.761 62.100 -0.199 0.000 1.146 39 T CB -0.462 68.249 68.868 -0.261 0.000 0.865 39 T HN 0.321 nan 8.240 nan 0.000 0.435 40 A N 1.895 124.602 122.820 -0.189 0.000 1.883 40 A HA -0.167 4.154 4.320 0.001 0.000 0.217 40 A C 2.374 179.933 177.584 -0.042 0.000 1.186 40 A CA 1.615 53.577 52.037 -0.125 0.000 0.624 40 A CB -0.537 18.423 19.000 -0.066 0.000 0.822 40 A HN 0.436 nan 8.150 nan 0.000 0.444 41 R N -0.853 119.630 120.500 -0.028 0.000 2.096 41 R HA -0.087 4.253 4.340 0.001 0.000 0.235 41 R C 2.487 178.802 176.300 0.024 0.000 1.127 41 R CA 1.505 57.605 56.100 -0.000 0.000 0.968 41 R CB -0.290 30.007 30.300 -0.004 0.000 0.861 41 R HN 0.508 nan 8.270 nan 0.000 0.440 42 R N -0.484 120.036 120.500 0.033 0.000 2.066 42 R HA -0.081 4.260 4.340 0.001 0.000 0.232 42 R C 2.150 178.541 176.300 0.152 0.000 1.131 42 R CA 1.379 57.528 56.100 0.081 0.000 0.955 42 R CB -0.376 29.983 30.300 0.097 0.000 0.851 42 R HN 0.500 nan 8.270 nan 0.000 0.432 43 H N 0.425 119.485 119.070 -0.017 0.000 2.321 43 H HA -0.102 4.454 4.556 0.001 0.000 0.300 43 H C 2.280 177.590 175.328 -0.029 0.000 1.087 43 H CA 1.225 57.259 56.048 -0.023 0.000 1.319 43 H CB 0.004 29.751 29.762 -0.025 0.000 1.379 43 H HN 0.120 nan 8.280 nan 0.000 0.501 44 L N 0.255 121.542 121.223 0.107 0.000 2.083 44 L HA -0.139 4.201 4.340 0.001 0.000 0.209 44 L C 2.893 179.772 176.870 0.016 0.000 1.083 44 L CA 0.750 55.611 54.840 0.035 0.000 0.752 44 L CB -0.380 41.689 42.059 0.016 0.000 0.899 44 L HN 0.278 nan 8.230 nan 0.000 0.433 45 A N -0.283 122.551 122.820 0.023 0.000 2.067 45 A HA -0.168 4.152 4.320 0.001 0.000 0.219 45 A C 1.979 179.564 177.584 0.001 0.000 1.158 45 A CA 1.319 53.362 52.037 0.010 0.000 0.661 45 A CB -0.308 18.700 19.000 0.013 0.000 0.801 45 A HN 0.471 nan 8.150 nan 0.000 0.452 46 E N -1.540 118.661 120.200 0.002 0.000 2.479 46 E HA 0.288 4.639 4.350 0.001 0.000 0.193 46 E C 1.011 177.590 176.600 -0.036 0.000 1.049 46 E CA 0.218 56.606 56.400 -0.020 0.000 0.870 46 E CB 0.018 29.698 29.700 -0.033 0.000 0.944 46 E HN 0.682 nan 8.360 nan 0.000 0.492 47 G N 2.314 111.096 108.800 -0.031 0.000 2.143 47 G HA2 -0.328 3.632 3.960 0.001 0.000 0.248 47 G HA3 -0.328 3.632 3.960 0.001 0.000 0.248 47 G C -0.019 174.845 174.900 -0.060 0.000 0.991 47 G CA 0.033 45.107 45.100 -0.043 0.000 0.689 47 G HN 0.157 nan 8.290 nan 0.000 0.522 48 K N 0.284 120.644 120.400 -0.067 0.000 2.349 48 K HA 0.425 4.745 4.320 0.001 0.000 0.288 48 K C 1.424 177.983 176.600 -0.068 0.000 1.058 48 K CA 0.270 56.500 56.287 -0.094 0.000 0.953 48 K CB 1.547 33.941 32.500 -0.178 0.000 0.997 48 K HN 0.575 nan 8.250 nan 0.000 0.477 49 V N -1.164 118.697 119.914 -0.088 0.000 3.477 49 V HA 0.147 4.267 4.120 0.001 0.000 0.297 49 V C 0.007 176.038 176.094 -0.105 0.000 1.433 49 V CA 0.151 62.385 62.300 -0.111 0.000 1.052 49 V CB 0.326 32.057 31.823 -0.153 0.000 0.895 49 V HN 0.586 nan 8.190 nan 0.000 0.438 50 D N 1.630 121.988 120.400 -0.071 0.000 2.788 50 D HA 0.191 4.831 4.640 0.001 0.000 0.289 50 D C 1.429 177.727 176.300 -0.003 0.000 1.340 50 D CA 0.978 54.953 54.000 -0.040 0.000 0.831 50 D CB 1.109 41.884 40.800 -0.041 0.000 1.103 50 D HN 0.693 nan 8.370 nan 0.000 0.476 51 T N -3.972 110.597 114.554 0.026 0.000 3.044 51 T HA 0.342 4.692 4.350 0.001 0.000 0.260 51 T C 1.598 176.350 174.700 0.087 0.000 1.019 51 T CA 0.408 62.562 62.100 0.089 0.000 0.921 51 T CB 0.814 69.820 68.868 0.229 0.000 1.053 51 T HN 0.154 nan 8.240 nan 0.000 0.533 52 G N 1.697 110.526 108.800 0.048 0.000 2.162 52 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 52 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 52 G C 0.251 175.168 174.900 0.029 0.000 0.976 52 G CA 0.246 45.370 45.100 0.039 0.000 0.655 52 G HN 1.506 nan 8.290 nan 0.000 0.533 53 V N -1.328 118.599 119.914 0.022 0.000 3.051 53 V HA 0.777 4.897 4.120 0.001 0.000 0.306 53 V C 0.897 176.986 176.094 -0.008 0.000 1.083 53 V CA -0.234 62.062 62.300 -0.006 0.000 1.104 53 V CB 1.202 33.000 31.823 -0.041 0.000 1.027 53 V HN 1.807 nan 8.190 nan 0.000 0.483 54 A N 2.961 125.789 122.820 0.013 0.000 2.354 54 A HA 0.558 4.878 4.320 0.001 0.000 0.269 54 A C 1.040 178.642 177.584 0.031 0.000 1.109 54 A CA -0.045 52.020 52.037 0.047 0.000 0.800 54 A CB 1.090 20.140 19.000 0.084 0.000 1.045 54 A HN 2.118 nan 8.150 nan 0.000 0.489 55 V N 0.584 120.528 119.914 0.050 0.000 3.141 55 V HA 0.193 4.314 4.120 0.001 0.000 0.265 55 V C 0.716 176.850 176.094 0.067 0.000 1.126 55 V CA 1.456 63.784 62.300 0.047 0.000 1.141 55 V CB -1.805 30.067 31.823 0.082 0.000 0.743 55 V HN 1.389 nan 8.190 nan 0.000 0.492 56 S N -1.182 114.573 115.700 0.092 0.000 2.636 56 S HA 0.489 4.959 4.470 0.001 0.000 0.268 56 S C 0.148 174.799 174.600 0.086 0.000 1.159 56 S CA -0.711 57.536 58.200 0.078 0.000 0.815 56 S CB 1.441 64.691 63.200 0.084 0.000 1.130 56 S HN 0.138 nan 8.310 nan 0.000 0.471 57 R N 0.014 120.555 120.500 0.069 0.000 2.280 57 R HA 0.100 4.441 4.340 0.001 0.000 0.207 57 R C 2.140 178.506 176.300 0.110 0.000 1.043 57 R CA 1.022 57.160 56.100 0.064 0.000 1.006 57 R CB -0.758 29.566 30.300 0.039 0.000 0.885 57 R HN 0.814 nan 8.270 nan 0.000 0.467 58 G N 0.159 109.058 108.800 0.165 0.000 2.432 58 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 58 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 58 G C 1.292 176.440 174.900 0.413 0.000 1.135 58 G CA 0.997 46.290 45.100 0.322 0.000 0.767 58 G HN 0.209 nan 8.290 nan 0.000 0.550 59 T N 1.667 116.386 114.554 0.274 0.000 2.684 59 T HA -0.057 4.293 4.350 0.001 0.000 0.267 59 T C 2.812 177.473 174.700 -0.065 0.000 1.036 59 T CA 1.623 63.822 62.100 0.166 0.000 1.148 59 T CB -0.376 68.613 68.868 0.201 0.000 0.863 59 T HN 0.376 nan 8.240 nan 0.000 0.436 60 A N 1.490 124.302 122.820 -0.014 0.000 1.969 60 A HA -0.096 4.225 4.320 0.001 0.000 0.218 60 A C 2.246 179.767 177.584 -0.106 0.000 1.169 60 A CA 1.449 53.445 52.037 -0.068 0.000 0.635 60 A CB -0.383 18.602 19.000 -0.024 0.000 0.810 60 A HN 0.470 nan 8.150 nan 0.000 0.445 61 K N -0.952 119.416 120.400 -0.053 0.000 2.026 61 K HA -0.088 4.232 4.320 0.001 0.000 0.208 61 K C 1.887 178.346 176.600 -0.235 0.000 1.048 61 K CA 1.362 57.580 56.287 -0.116 0.000 0.929 61 K CB -0.333 32.207 32.500 0.068 0.000 0.713 61 K HN 0.381 nan 8.250 nan 0.000 0.439 62 L N 1.623 122.665 121.223 -0.302 0.000 2.093 62 L HA -0.093 4.247 4.340 0.001 0.000 0.208 62 L C 2.371 178.943 176.870 -0.496 0.000 1.085 62 L CA 1.460 55.964 54.840 -0.560 0.000 0.755 62 L CB -0.391 41.041 42.059 -1.046 0.000 0.904 62 L HN 0.043 nan 8.230 nan 0.000 0.435 63 R N -1.538 118.516 120.500 -0.744 0.000 2.091 63 R HA -0.279 4.062 4.340 0.001 0.000 0.238 63 R C 2.262 178.469 176.300 -0.155 0.000 1.136 63 R CA 2.137 57.855 56.100 -0.637 0.000 0.959 63 R CB -0.806 29.198 30.300 -0.492 0.000 0.856 63 R HN 0.555 nan 8.270 nan 0.000 0.437 64 W N 0.508 121.624 121.300 -0.306 0.000 2.335 64 W HA -0.187 4.473 4.660 0.001 0.000 0.311 64 W C 1.598 178.037 176.519 -0.132 0.000 1.213 64 W CA 1.837 59.030 57.345 -0.254 0.000 1.274 64 W CB -0.505 28.719 29.460 -0.392 0.000 1.148 64 W HN 0.061 nan 8.180 nan 0.000 0.498 65 F N -1.382 118.621 119.950 0.087 0.000 2.113 65 F HA -0.216 4.312 4.527 0.001 0.000 0.297 65 F C 2.599 178.368 175.800 -0.052 0.000 1.103 65 F CA 1.645 59.667 58.000 0.038 0.000 1.248 65 F CB -1.040 37.974 39.000 0.023 0.000 0.999 65 F HN -0.066 nan 8.300 nan 0.000 0.475 66 H N 0.954 120.054 119.070 0.050 0.000 2.321 66 H HA -0.187 4.369 4.556 0.000 0.000 0.300 66 H C 2.103 177.397 175.328 -0.056 0.000 1.087 66 H CA 2.116 58.175 56.048 0.019 0.000 1.319 66 H CB -0.425 29.429 29.762 0.154 0.000 1.379 66 H HN 0.418 nan 8.280 nan 0.000 0.501 67 E N 0.734 120.823 120.200 -0.185 0.000 2.333 67 E HA -0.177 4.173 4.350 0.001 0.000 0.198 67 E C 1.302 177.697 176.600 -0.340 0.000 1.007 67 E CA 1.123 57.349 56.400 -0.289 0.000 0.845 67 E CB -0.117 29.476 29.700 -0.178 0.000 0.766 67 E HN 0.694 nan 8.360 nan 0.000 0.507 68 R N -0.287 119.969 120.500 -0.407 0.000 2.577 68 R HA 0.314 4.654 4.340 0.001 0.000 0.344 68 R C 0.916 176.903 176.300 -0.521 0.000 1.037 68 R CA 0.218 56.027 56.100 -0.486 0.000 1.102 68 R CB 0.329 30.236 30.300 -0.655 0.000 1.313 68 R HN 0.145 nan 8.270 nan 0.000 0.561 69 G N 1.235 109.815 108.800 -0.368 0.000 2.155 69 G HA2 -0.359 3.602 3.960 0.001 0.000 0.257 69 G HA3 -0.359 3.602 3.960 0.001 0.000 0.257 69 G C 0.296 175.045 174.900 -0.252 0.000 0.983 69 G CA 0.567 45.491 45.100 -0.293 0.000 0.676 69 G HN 0.534 nan 8.290 nan 0.000 0.528 70 Y N -1.114 119.125 120.300 -0.101 0.000 2.373 70 Y HA 0.320 4.870 4.550 0.000 0.000 0.293 70 Y C 1.629 177.436 175.900 -0.156 0.000 1.129 70 Y CA 1.295 59.346 58.100 -0.083 0.000 1.226 70 Y CB 0.565 39.053 38.460 0.046 0.000 1.000 70 Y HN 0.353 nan 8.280 nan 0.000 0.549 71 V N 0.682 120.611 119.914 0.024 0.000 2.817 71 V HA 0.284 4.405 4.120 0.001 0.000 0.303 71 V C -1.304 174.809 176.094 0.032 0.000 1.151 71 V CA -1.160 61.103 62.300 -0.062 0.000 0.929 71 V CB 1.796 33.548 31.823 -0.119 0.000 1.030 71 V HN -0.063 nan 8.190 nan 0.000 0.427 72 K N 6.126 126.518 120.400 -0.014 0.000 2.205 72 K HA 0.616 4.937 4.320 0.001 0.000 0.279 72 K C -1.009 175.611 176.600 0.033 0.000 1.027 72 K CA -0.432 55.888 56.287 0.054 0.000 0.932 72 K CB 1.499 33.994 32.500 -0.008 0.000 1.032 72 K HN 0.575 nan 8.250 nan 0.000 0.466 73 L N 3.825 125.078 121.223 0.050 0.000 2.277 73 L HA 0.338 4.679 4.340 0.001 0.000 0.284 73 L C -0.433 176.411 176.870 -0.044 0.000 1.028 73 L CA -0.259 54.535 54.840 -0.077 0.000 0.835 73 L CB 0.815 42.701 42.059 -0.289 0.000 1.215 73 L HN 0.625 nan 8.230 nan 0.000 0.425 74 E N 1.466 121.648 120.200 -0.032 0.000 2.383 74 E HA 0.627 4.978 4.350 0.001 0.000 0.275 74 E C 0.325 176.913 176.600 -0.020 0.000 0.918 74 E CA -0.470 55.916 56.400 -0.023 0.000 0.764 74 E CB 2.323 32.017 29.700 -0.010 0.000 1.252 74 E HN 0.566 nan 8.360 nan 0.000 0.449 75 G N 1.970 110.757 108.800 -0.022 0.000 2.651 75 G HA2 -0.379 3.581 3.960 0.001 0.000 0.315 75 G HA3 -0.379 3.581 3.960 0.001 0.000 0.315 75 G C -0.309 174.580 174.900 -0.018 0.000 1.258 75 G CA 0.168 45.258 45.100 -0.017 0.000 1.002 75 G HN 0.530 nan 8.290 nan 0.000 0.551 76 R N -0.091 120.409 120.500 0.000 0.000 2.288 76 R HA 0.459 4.799 4.340 0.001 0.000 0.330 76 R C -0.244 176.069 176.300 0.023 0.000 1.069 76 R CA -0.368 55.738 56.100 0.010 0.000 0.941 76 R CB 1.089 31.408 30.300 0.031 0.000 0.998 76 R HN 0.340 nan 8.270 nan 0.000 0.452 77 V N 5.787 125.705 119.914 0.006 0.000 2.472 77 V HA 0.425 4.545 4.120 0.001 0.000 0.290 77 V C 0.299 176.417 176.094 0.041 0.000 1.037 77 V CA -0.607 61.704 62.300 0.018 0.000 0.908 77 V CB 1.730 33.544 31.823 -0.015 0.000 0.985 77 V HN 0.638 nan 8.190 nan 0.000 0.454 78 I N 3.346 123.963 120.570 0.077 0.000 2.465 78 I HA 0.427 4.597 4.170 0.001 0.000 0.291 78 I C -1.165 174.999 176.117 0.077 0.000 1.014 78 I CA -0.395 60.969 61.300 0.107 0.000 1.093 78 I CB 2.179 40.276 38.000 0.162 0.000 1.267 78 I HN 0.556 nan 8.210 nan 0.000 0.431 79 D N 7.630 128.085 120.400 0.091 0.000 2.462 79 D HA 0.383 5.023 4.640 0.001 0.000 0.245 79 D C -0.922 175.424 176.300 0.076 0.000 1.122 79 D CA -0.268 53.799 54.000 0.112 0.000 0.864 79 D CB 1.003 41.893 40.800 0.149 0.000 1.098 79 D HN 0.297 nan 8.370 nan 0.000 0.541 80 L N 3.218 124.416 121.223 -0.041 0.000 2.281 80 L HA 0.523 4.863 4.340 0.001 0.000 0.285 80 L C 1.306 178.111 176.870 -0.107 0.000 1.074 80 L CA -0.561 54.200 54.840 -0.132 0.000 0.817 80 L CB 1.328 43.163 42.059 -0.373 0.000 1.168 80 L HN 0.745 nan 8.230 nan 0.000 0.434 81 G N 2.132 110.891 108.800 -0.069 0.000 2.341 81 G HA2 -0.254 3.706 3.960 0.001 0.000 0.278 81 G HA3 -0.254 3.706 3.960 0.001 0.000 0.278 81 G C 0.749 175.597 174.900 -0.086 0.000 1.111 81 G CA 0.054 45.099 45.100 -0.091 0.000 0.982 81 G HN 0.980 nan 8.290 nan 0.000 0.502 82 C N -0.762 118.532 119.300 -0.010 0.000 2.448 82 C HA 0.490 4.950 4.460 0.001 0.000 0.280 82 C C 2.687 177.673 174.990 -0.007 0.000 1.398 82 C CA 0.809 59.839 59.018 0.020 0.000 1.774 82 C CB -1.207 26.627 27.740 0.156 0.000 1.888 82 C HN 2.508 nan 8.230 nan 0.000 0.519 83 G N 1.396 110.181 108.800 -0.024 0.000 2.611 83 G HA2 -0.358 3.602 3.960 0.001 0.000 0.301 83 G HA3 -0.358 3.602 3.960 0.001 0.000 0.301 83 G C 0.949 175.816 174.900 -0.055 0.000 1.233 83 G CA 0.776 45.858 45.100 -0.030 0.000 0.993 83 G HN 0.569 nan 8.290 nan 0.000 0.553 84 R N 1.434 121.916 120.500 -0.030 0.000 2.152 84 R HA 0.209 4.550 4.340 0.001 0.000 0.232 84 R C 2.134 178.435 176.300 0.001 0.000 1.117 84 R CA 1.621 57.700 56.100 -0.034 0.000 0.981 84 R CB -0.340 29.976 30.300 0.026 0.000 0.870 84 R HN 2.046 nan 8.270 nan 0.000 0.451 85 G N -1.352 107.512 108.800 0.108 0.000 2.143 85 G HA2 -0.181 3.780 3.960 0.001 0.000 0.175 85 G HA3 -0.181 3.780 3.960 0.001 0.000 0.175 85 G C 0.760 175.919 174.900 0.432 0.000 1.004 85 G CA -0.048 45.231 45.100 0.298 0.000 0.671 85 G HN 0.441 nan 8.290 nan 0.000 0.512 86 G N -0.112 108.904 108.800 0.360 0.000 2.469 86 G HA2 -0.159 3.801 3.960 0.001 0.000 0.220 86 G HA3 -0.159 3.801 3.960 0.001 0.000 0.220 86 G C 1.428 176.670 174.900 0.569 0.000 1.136 86 G CA 1.765 47.125 45.100 0.434 0.000 0.759 86 G HN 0.452 nan 8.290 nan 0.000 0.562 87 W N 0.010 121.432 121.300 0.203 0.000 2.453 87 W HA 0.143 4.804 4.660 0.001 0.000 0.289 87 W C 2.700 179.314 176.519 0.157 0.000 1.215 87 W CA -0.318 57.138 57.345 0.184 0.000 1.297 87 W CB -1.212 28.331 29.460 0.138 0.000 1.113 87 W HN 0.179 nan 8.180 nan 0.000 0.551 88 C N -1.188 118.308 119.300 0.327 0.000 2.432 88 C HA -0.210 4.250 4.460 0.001 0.000 0.277 88 C C 2.483 177.472 174.990 -0.001 0.000 1.249 88 C CA 0.831 59.879 59.018 0.051 0.000 1.725 88 C CB -1.504 26.156 27.740 -0.132 0.000 2.028 88 C HN 0.301 nan 8.230 nan 0.000 0.477 89 Y N -1.277 119.171 120.300 0.247 0.000 2.242 89 Y HA -0.211 4.339 4.550 0.001 0.000 0.291 89 Y C 2.499 178.490 175.900 0.152 0.000 1.137 89 Y CA 1.954 60.174 58.100 0.200 0.000 1.181 89 Y CB -0.568 38.036 38.460 0.241 0.000 0.989 89 Y HN 0.369 nan 8.280 nan 0.000 0.527 90 Y N 0.326 120.765 120.300 0.233 0.000 2.145 90 Y HA -0.265 4.286 4.550 0.000 0.000 0.286 90 Y C 2.406 178.309 175.900 0.006 0.000 1.145 90 Y CA 1.115 59.279 58.100 0.106 0.000 1.148 90 Y CB -0.703 37.790 38.460 0.056 0.000 0.981 90 Y HN 0.050 nan 8.280 nan 0.000 0.507 91 A N 0.482 123.275 122.820 -0.045 0.000 1.902 91 A HA -0.117 4.204 4.320 0.001 0.000 0.217 91 A C 2.405 179.877 177.584 -0.187 0.000 1.181 91 A CA 1.888 53.819 52.037 -0.178 0.000 0.623 91 A CB -1.522 17.439 19.000 -0.064 0.000 0.818 91 A HN 0.595 nan 8.150 nan 0.000 0.443 92 A N -0.436 122.319 122.820 -0.108 0.000 2.070 92 A HA 0.201 4.521 4.320 0.001 0.000 0.220 92 A C 2.223 179.753 177.584 -0.090 0.000 1.159 92 A CA 1.782 53.762 52.037 -0.095 0.000 0.656 92 A CB -0.671 18.294 19.000 -0.058 0.000 0.800 92 A HN 1.083 nan 8.150 nan 0.000 0.453 93 A N -1.258 121.494 122.820 -0.113 0.000 2.238 93 A HA 0.171 4.491 4.320 0.001 0.000 0.208 93 A C 0.713 178.200 177.584 -0.162 0.000 1.177 93 A CA 0.072 52.044 52.037 -0.108 0.000 0.804 93 A CB -0.009 18.938 19.000 -0.089 0.000 0.823 93 A HN 0.438 nan 8.150 nan 0.000 0.482 94 Q N 0.435 120.103 119.800 -0.221 0.000 2.274 94 Q HA 0.171 4.512 4.340 0.001 0.000 0.256 94 Q C 0.795 176.733 176.000 -0.104 0.000 0.927 94 Q CA -0.039 55.657 55.803 -0.178 0.000 0.939 94 Q CB 1.331 29.916 28.738 -0.255 0.000 1.201 94 Q HN 0.701 nan 8.270 nan 0.000 0.426 95 K N 1.191 121.553 120.400 -0.064 0.000 2.152 95 K HA -0.199 4.122 4.320 0.001 0.000 0.206 95 K C 0.469 177.042 176.600 -0.045 0.000 1.048 95 K CA 1.594 57.852 56.287 -0.049 0.000 0.933 95 K CB 0.153 32.633 32.500 -0.033 0.000 0.721 95 K HN 0.272 nan 8.250 nan 0.000 0.447 96 E N 1.052 121.230 120.200 -0.038 0.000 2.418 96 E HA 0.026 4.377 4.350 0.001 0.000 0.197 96 E C -0.037 176.537 176.600 -0.044 0.000 1.026 96 E CA 0.286 56.668 56.400 -0.031 0.000 0.862 96 E CB 0.205 29.899 29.700 -0.009 0.000 0.799 96 E HN 0.064 nan 8.360 nan 0.000 0.518 97 V N 1.545 121.419 119.914 -0.066 0.000 2.498 97 V HA 0.056 4.177 4.120 0.001 0.000 0.279 97 V C 1.163 177.215 176.094 -0.071 0.000 1.048 97 V CA 0.449 62.705 62.300 -0.074 0.000 0.967 97 V CB 1.639 33.398 31.823 -0.106 0.000 0.988 97 V HN 0.264 nan 8.190 nan 0.000 0.473 98 S N 2.526 118.189 115.700 -0.061 0.000 2.497 98 S HA 0.436 4.907 4.470 0.001 0.000 0.218 98 S C 0.657 175.211 174.600 -0.075 0.000 1.023 98 S CA 0.309 58.471 58.200 -0.062 0.000 0.913 98 S CB 0.677 63.850 63.200 -0.045 0.000 0.800 98 S HN 1.171 nan 8.310 nan 0.000 0.505 99 G N 0.086 108.839 108.800 -0.078 0.000 2.667 99 G HA2 0.524 4.484 3.960 0.001 0.000 0.294 99 G HA3 0.524 4.484 3.960 0.001 0.000 0.294 99 G C -2.026 172.814 174.900 -0.100 0.000 1.467 99 G CA -0.545 44.498 45.100 -0.095 0.000 0.852 99 G HN 0.345 nan 8.290 nan 0.000 0.521 100 V N 0.728 120.554 119.914 -0.147 0.000 2.623 100 V HA 0.565 4.686 4.120 0.001 0.000 0.304 100 V C -0.535 175.419 176.094 -0.233 0.000 1.054 100 V CA -0.971 61.228 62.300 -0.170 0.000 0.882 100 V CB 1.983 33.674 31.823 -0.219 0.000 1.002 100 V HN 0.711 nan 8.190 nan 0.000 0.424 101 K N 3.033 123.322 120.400 -0.184 0.000 2.425 101 K HA 0.684 5.004 4.320 0.001 0.000 0.259 101 K C 0.074 176.455 176.600 -0.365 0.000 0.978 101 K CA -0.349 55.761 56.287 -0.295 0.000 0.883 101 K CB 2.239 34.673 32.500 -0.110 0.000 1.110 101 K HN 0.886 nan 8.250 nan 0.000 0.436 102 G N 2.578 111.066 108.800 -0.520 0.000 2.388 102 G HA2 0.673 4.633 3.960 0.001 0.000 0.330 102 G HA3 0.673 4.633 3.960 0.001 0.000 0.330 102 G C -1.135 173.491 174.900 -0.456 0.000 1.142 102 G CA -0.433 44.494 45.100 -0.288 0.000 0.908 102 G HN 0.366 nan 8.290 nan 0.000 0.473 103 F N 0.135 120.108 119.950 0.038 0.000 2.556 103 F HA 0.754 5.281 4.527 0.000 0.000 0.314 103 F C 0.406 176.198 175.800 -0.013 0.000 1.106 103 F CA -0.673 57.339 58.000 0.019 0.000 0.911 103 F CB 3.171 42.157 39.000 -0.022 0.000 1.190 103 F HN 0.548 nan 8.300 nan 0.000 0.448 104 T N 2.093 116.742 114.554 0.158 0.000 2.786 104 T HA 0.404 4.755 4.350 0.001 0.000 0.316 104 T C 0.522 175.233 174.700 0.019 0.000 1.503 104 T CA -0.539 61.589 62.100 0.046 0.000 1.019 104 T CB 1.153 70.032 68.868 0.019 0.000 1.415 104 T HN 0.555 nan 8.240 nan 0.000 0.496 105 L N 1.999 123.188 121.223 -0.058 0.000 1.988 105 L HA 0.191 4.532 4.340 0.001 0.000 0.207 105 L C 2.077 178.952 176.870 0.008 0.000 1.071 105 L CA 1.261 56.057 54.840 -0.073 0.000 0.744 105 L CB -0.718 41.170 42.059 -0.284 0.000 0.893 105 L HN 1.081 nan 8.230 nan 0.000 0.433 106 G N 1.341 110.166 108.800 0.042 0.000 2.356 106 G HA2 -0.303 3.657 3.960 0.001 0.000 0.296 106 G HA3 -0.303 3.657 3.960 0.001 0.000 0.296 106 G C 0.115 175.059 174.900 0.073 0.000 1.022 106 G CA 0.824 45.959 45.100 0.058 0.000 0.961 106 G HN 0.642 nan 8.290 nan 0.000 0.510 107 R N -1.609 118.966 120.500 0.124 0.000 2.664 107 R HA 0.550 4.890 4.340 0.001 0.000 0.266 107 R C -0.441 175.948 176.300 0.149 0.000 1.046 107 R CA -0.421 55.741 56.100 0.104 0.000 0.885 107 R CB 0.740 31.086 30.300 0.077 0.000 1.254 107 R HN 0.011 nan 8.270 nan 0.000 0.465 108 D N 0.898 121.346 120.400 0.080 0.000 2.699 108 D HA -0.182 4.459 4.640 0.001 0.000 0.239 108 D C 0.867 177.152 176.300 -0.025 0.000 1.136 108 D CA 2.078 56.108 54.000 0.050 0.000 0.668 108 D CB -1.196 39.658 40.800 0.090 0.000 1.060 108 D HN 1.154 nan 8.370 nan 0.000 0.429 109 G N -0.554 108.223 108.800 -0.039 0.000 2.241 109 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 109 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 109 G C 0.199 175.010 174.900 -0.149 0.000 0.998 109 G CA 0.233 45.267 45.100 -0.111 0.000 0.621 109 G HN 0.608 nan 8.290 nan 0.000 0.519 110 H N 1.403 120.474 119.070 0.001 0.000 2.767 110 H HA 0.403 4.959 4.556 0.001 0.000 0.316 110 H C 0.703 176.025 175.328 -0.010 0.000 1.059 110 H CA -0.066 55.980 56.048 -0.002 0.000 1.461 110 H CB 1.228 30.992 29.762 0.003 0.000 1.475 110 H HN 0.374 nan 8.280 nan 0.000 0.531 111 E N 2.807 123.064 120.200 0.096 0.000 2.568 111 E HA -0.056 4.295 4.350 0.001 0.000 0.262 111 E C -0.394 176.217 176.600 0.017 0.000 0.961 111 E CA 0.528 56.950 56.400 0.036 0.000 0.945 111 E CB 0.397 30.110 29.700 0.021 0.000 0.924 111 E HN 0.444 nan 8.360 nan 0.000 0.467 112 K N 4.893 125.284 120.400 -0.016 0.000 2.118 112 K HA 0.407 4.727 4.320 0.001 0.000 0.254 112 K C -2.323 174.201 176.600 -0.127 0.000 0.961 112 K CA -2.042 54.214 56.287 -0.053 0.000 0.876 112 K CB 1.002 33.478 32.500 -0.040 0.000 1.077 112 K HN 0.363 nan 8.250 nan 0.000 0.440 113 P HA 0.003 nan 4.420 nan 0.000 0.265 113 P C -0.721 176.371 177.300 -0.346 0.000 1.193 113 P CA 0.514 63.309 63.100 -0.508 0.000 0.765 113 P CB 0.495 31.604 31.700 -0.985 0.000 0.823 114 M N 2.750 122.207 119.600 -0.239 0.000 2.318 114 M HA 0.228 4.709 4.480 0.001 0.000 0.347 114 M C 0.154 176.479 176.300 0.042 0.000 1.175 114 M CA 0.015 55.276 55.300 -0.066 0.000 1.075 114 M CB 0.934 33.532 32.600 -0.002 0.000 1.614 114 M HN 0.256 nan 8.290 nan 0.000 0.456 115 N N 2.131 120.852 118.700 0.036 0.000 2.527 115 N HA 0.427 5.167 4.740 0.001 0.000 0.236 115 N C -1.026 174.479 175.510 -0.007 0.000 0.999 115 N CA -0.563 52.553 53.050 0.109 0.000 0.935 115 N CB 1.191 39.707 38.487 0.049 0.000 1.132 115 N HN 0.375 nan 8.380 nan 0.000 0.511 116 V N 0.189 120.078 119.914 -0.042 0.000 3.126 116 V HA 0.452 4.572 4.120 0.001 0.000 0.314 116 V C -0.184 175.769 176.094 -0.235 0.000 1.138 116 V CA -0.878 61.285 62.300 -0.228 0.000 1.034 116 V CB 2.181 33.781 31.823 -0.370 0.000 1.075 116 V HN 0.476 nan 8.190 nan 0.000 0.442 117 Q N 1.419 121.051 119.800 -0.281 0.000 2.354 117 Q HA 0.345 4.685 4.340 0.001 0.000 0.372 117 Q C 0.242 176.277 176.000 0.059 0.000 0.923 117 Q CA -0.241 55.359 55.803 -0.337 0.000 1.123 117 Q CB 0.935 29.293 28.738 -0.633 0.000 1.298 117 Q HN 0.981 nan 8.270 nan 0.000 0.419 118 S N -0.419 115.340 115.700 0.098 0.000 2.600 118 S HA 0.236 4.706 4.470 0.001 0.000 0.265 118 S C 0.241 175.030 174.600 0.317 0.000 1.325 118 S CA -0.878 57.413 58.200 0.152 0.000 1.002 118 S CB 0.926 64.166 63.200 0.068 0.000 0.921 118 S HN 0.405 nan 8.310 nan 0.000 0.554 119 L N 2.140 123.488 121.223 0.208 0.000 2.706 119 L HA 0.331 4.671 4.340 0.001 0.000 0.282 119 L C 1.343 178.292 176.870 0.132 0.000 1.219 119 L CA 2.098 57.033 54.840 0.158 0.000 0.935 119 L CB -0.940 41.164 42.059 0.075 0.000 1.204 119 L HN 1.242 nan 8.230 nan 0.000 0.491 120 G N 4.269 113.090 108.800 0.036 0.000 2.159 120 G HA2 -0.307 3.653 3.960 0.001 0.000 0.256 120 G HA3 -0.307 3.653 3.960 0.001 0.000 0.256 120 G C 0.757 175.605 174.900 -0.086 0.000 0.977 120 G CA 0.577 45.626 45.100 -0.086 0.000 0.652 120 G HN 1.059 nan 8.290 nan 0.000 0.531 121 W N 1.951 123.319 121.300 0.114 0.000 2.331 121 W HA -0.202 4.459 4.660 0.001 0.000 0.291 121 W C 1.550 178.095 176.519 0.044 0.000 1.214 121 W CA 1.396 58.842 57.345 0.168 0.000 1.228 121 W CB -1.153 28.476 29.460 0.281 0.000 1.135 121 W HN 0.520 nan 8.180 nan 0.000 0.537 122 N N 2.982 121.005 118.700 -1.129 0.000 2.520 122 N HA -0.181 4.560 4.740 0.001 0.000 0.185 122 N C 1.496 176.726 175.510 -0.467 0.000 1.068 122 N CA 1.658 54.059 53.050 -1.082 0.000 0.911 122 N CB -1.109 36.569 38.487 -1.348 0.000 0.961 122 N HN 0.609 nan 8.380 nan 0.000 0.446 123 I N -2.849 117.515 120.570 -0.343 0.000 3.904 123 I HA 0.384 4.555 4.170 0.001 0.000 0.333 123 I C -0.146 175.830 176.117 -0.234 0.000 1.361 123 I CA -0.435 60.721 61.300 -0.241 0.000 1.116 123 I CB -0.015 37.867 38.000 -0.196 0.000 1.028 123 I HN -0.175 nan 8.210 nan 0.000 0.398 124 I N 1.470 121.876 120.570 -0.273 0.000 2.359 124 I HA 0.310 4.481 4.170 0.001 0.000 0.294 124 I C -0.304 175.572 176.117 -0.401 0.000 0.987 124 I CA -0.319 60.726 61.300 -0.426 0.000 1.225 124 I CB 1.846 39.430 38.000 -0.692 0.000 1.366 124 I HN 0.013 nan 8.210 nan 0.000 0.466 125 T N 6.355 120.650 114.554 -0.431 0.000 2.842 125 T HA 0.460 4.810 4.350 0.001 0.000 0.308 125 T C -0.427 174.042 174.700 -0.383 0.000 1.041 125 T CA -0.318 61.603 62.100 -0.297 0.000 0.964 125 T CB 0.106 68.853 68.868 -0.202 0.000 0.972 125 T HN 0.133 nan 8.240 nan 0.000 0.460 126 F N 2.583 122.440 119.950 -0.154 0.000 2.396 126 F HA 0.506 5.034 4.527 0.001 0.000 0.343 126 F C 0.829 176.530 175.800 -0.165 0.000 1.104 126 F CA -0.717 57.176 58.000 -0.179 0.000 1.161 126 F CB 1.155 40.099 39.000 -0.094 0.000 1.146 126 F HN 0.184 nan 8.300 nan 0.000 0.522 127 K N 3.506 123.910 120.400 0.007 0.000 2.578 127 K HA 0.209 4.529 4.320 0.001 0.000 0.250 127 K C -1.374 175.282 176.600 0.093 0.000 0.955 127 K CA -0.791 55.512 56.287 0.026 0.000 0.825 127 K CB 0.950 33.447 32.500 -0.006 0.000 1.151 127 K HN 0.687 nan 8.250 nan 0.000 0.432 128 D N 2.875 123.325 120.400 0.084 0.000 2.539 128 D HA 0.199 4.839 4.640 0.001 0.000 0.280 128 D C -0.571 175.778 176.300 0.082 0.000 1.208 128 D CA -0.288 53.755 54.000 0.071 0.000 1.088 128 D CB 0.380 41.201 40.800 0.036 0.000 1.149 128 D HN 0.560 nan 8.370 nan 0.000 0.596 129 K N -1.671 118.764 120.400 0.059 0.000 3.035 129 K HA -0.125 4.195 4.320 0.001 0.000 0.262 129 K C -0.726 175.914 176.600 0.066 0.000 1.024 129 K CA 0.865 57.185 56.287 0.055 0.000 0.748 129 K CB -2.220 30.313 32.500 0.055 0.000 1.247 129 K HN 0.504 nan 8.250 nan 0.000 0.482 130 T N 0.872 115.470 114.554 0.073 0.000 2.840 130 T HA 0.141 4.492 4.350 0.001 0.000 0.287 130 T C -0.883 173.831 174.700 0.024 0.000 0.991 130 T CA -0.771 61.379 62.100 0.084 0.000 0.964 130 T CB 1.610 70.595 68.868 0.196 0.000 0.954 130 T HN 0.131 nan 8.240 nan 0.000 0.438 131 D N 3.122 123.526 120.400 0.006 0.000 2.380 131 D HA 0.142 4.783 4.640 0.001 0.000 0.230 131 D C 1.359 177.630 176.300 -0.049 0.000 1.154 131 D CA -1.089 52.898 54.000 -0.021 0.000 0.859 131 D CB 0.499 41.314 40.800 0.025 0.000 1.045 131 D HN 0.471 nan 8.370 nan 0.000 0.495 132 I N 1.731 122.211 120.570 -0.149 0.000 2.850 132 I HA -0.140 4.030 4.170 0.001 0.000 0.266 132 I C 1.390 177.430 176.117 -0.128 0.000 1.257 132 I CA 1.095 62.282 61.300 -0.189 0.000 1.465 132 I CB -0.547 37.266 38.000 -0.312 0.000 1.091 132 I HN 0.356 nan 8.210 nan 0.000 0.467 133 H N 1.352 120.435 119.070 0.022 0.000 2.495 133 H HA 0.182 4.739 4.556 0.001 0.000 0.287 133 H C 1.245 176.606 175.328 0.054 0.000 1.033 133 H CA 0.869 56.944 56.048 0.045 0.000 1.307 133 H CB 0.107 29.878 29.762 0.016 0.000 1.401 133 H HN 0.343 nan 8.280 nan 0.000 0.555 134 R N 0.317 120.895 120.500 0.131 0.000 2.437 134 R HA 0.109 4.450 4.340 0.001 0.000 0.257 134 R C 0.139 176.465 176.300 0.044 0.000 0.927 134 R CA -0.438 55.708 56.100 0.077 0.000 1.078 134 R CB -0.358 29.977 30.300 0.058 0.000 1.161 134 R HN 0.071 nan 8.270 nan 0.000 0.529 135 L N 2.458 123.716 121.223 0.058 0.000 2.360 135 L HA 0.162 4.502 4.340 0.001 0.000 0.276 135 L C 0.163 177.031 176.870 -0.004 0.000 1.121 135 L CA -0.386 54.470 54.840 0.026 0.000 0.845 135 L CB 0.696 42.752 42.059 -0.005 0.000 1.143 135 L HN -0.062 nan 8.230 nan 0.000 0.452 136 E N 6.942 127.079 120.200 -0.106 0.000 2.417 136 E HA 0.187 4.538 4.350 0.001 0.000 0.261 136 E C -2.304 173.987 176.600 -0.516 0.000 1.000 136 E CA -1.470 54.790 56.400 -0.234 0.000 0.919 136 E CB 0.391 29.994 29.700 -0.162 0.000 0.955 136 E HN 0.433 nan 8.360 nan 0.000 0.455 137 P HA -0.026 nan 4.420 nan 0.000 0.266 137 P C -1.129 175.644 177.300 -0.877 0.000 1.195 137 P CA 0.034 62.096 63.100 -1.729 0.000 0.768 137 P CB 0.667 31.525 31.700 -1.404 0.000 0.838 138 V N 2.867 122.357 119.914 -0.707 0.000 2.680 138 V HA 0.330 4.451 4.120 0.001 0.000 0.309 138 V C 0.195 176.295 176.094 0.010 0.000 1.052 138 V CA -0.926 61.297 62.300 -0.130 0.000 0.908 138 V CB 1.961 33.862 31.823 0.130 0.000 1.001 138 V HN 0.353 nan 8.190 nan 0.000 0.431 139 K N 3.258 123.667 120.400 0.014 0.000 2.401 139 K HA 0.469 4.789 4.320 0.001 0.000 0.278 139 K C -0.404 176.256 176.600 0.099 0.000 1.018 139 K CA 0.197 56.511 56.287 0.046 0.000 0.981 139 K CB 0.142 32.655 32.500 0.022 0.000 0.933 139 K HN 1.038 nan 8.250 nan 0.000 0.477 140 C N 1.268 120.636 119.300 0.112 0.000 3.332 140 C HA 0.566 5.026 4.460 0.001 0.000 0.329 140 C C 0.038 175.081 174.990 0.088 0.000 1.434 140 C CA -0.690 58.394 59.018 0.111 0.000 1.314 140 C CB 1.066 28.901 27.740 0.157 0.000 1.664 140 C HN 0.820 nan 8.230 nan 0.000 0.457 141 D N -0.013 120.428 120.400 0.069 0.000 2.431 141 D HA 0.166 4.807 4.640 0.001 0.000 0.227 141 D C 0.072 176.407 176.300 0.058 0.000 1.030 141 D CA 1.107 55.141 54.000 0.055 0.000 0.897 141 D CB 0.658 41.477 40.800 0.031 0.000 1.058 141 D HN 0.724 nan 8.370 nan 0.000 0.500 142 T N 1.535 116.125 114.554 0.059 0.000 2.847 142 T HA 0.409 4.759 4.350 0.001 0.000 0.291 142 T C -0.841 173.910 174.700 0.084 0.000 0.998 142 T CA -0.523 61.610 62.100 0.055 0.000 0.967 142 T CB 2.075 70.953 68.868 0.016 0.000 0.954 142 T HN -0.133 nan 8.240 nan 0.000 0.441 143 L N 5.383 126.675 121.223 0.115 0.000 2.287 143 L HA 0.681 5.022 4.340 0.001 0.000 0.287 143 L C -1.376 175.573 176.870 0.132 0.000 1.022 143 L CA -0.464 54.441 54.840 0.109 0.000 0.814 143 L CB 0.504 42.627 42.059 0.106 0.000 1.217 143 L HN 0.583 nan 8.230 nan 0.000 0.420 144 L N 5.039 126.344 121.223 0.137 0.000 2.346 144 L HA 0.699 5.040 4.340 0.001 0.000 0.274 144 L C -0.921 176.087 176.870 0.230 0.000 1.007 144 L CA -0.715 54.297 54.840 0.287 0.000 0.818 144 L CB 2.015 44.330 42.059 0.425 0.000 1.284 144 L HN 0.704 nan 8.230 nan 0.000 0.424 145 C N 1.500 120.990 119.300 0.317 0.000 2.716 145 C HA 0.398 4.858 4.460 0.001 0.000 0.366 145 C C -0.877 174.156 174.990 0.072 0.000 1.073 145 C CA -0.479 58.588 59.018 0.082 0.000 1.260 145 C CB 1.222 28.948 27.740 -0.023 0.000 1.755 145 C HN 0.909 nan 8.230 nan 0.000 0.475 146 D N 4.764 125.048 120.400 -0.194 0.000 3.010 146 D HA 0.438 5.079 4.640 0.001 0.000 0.347 146 D C -0.253 175.944 176.300 -0.173 0.000 1.340 146 D CA 0.062 53.891 54.000 -0.285 0.000 0.858 146 D CB -0.052 40.169 40.800 -0.965 0.000 1.111 146 D HN 0.629 nan 8.370 nan 0.000 0.482 147 I N 0.058 120.568 120.570 -0.101 0.000 2.412 147 I HA 0.697 4.868 4.170 0.001 0.000 0.296 147 I C 0.483 176.582 176.117 -0.030 0.000 0.987 147 I CA -0.669 60.591 61.300 -0.066 0.000 1.180 147 I CB 2.236 40.191 38.000 -0.075 0.000 1.340 147 I HN 0.223 nan 8.210 nan 0.000 0.455 148 G N 4.760 113.559 108.800 -0.001 0.000 2.110 148 G HA2 0.063 4.024 3.960 0.001 0.000 0.218 148 G HA3 0.063 4.024 3.960 0.001 0.000 0.218 148 G C -1.138 173.787 174.900 0.040 0.000 2.460 148 G CA -0.823 44.287 45.100 0.016 0.000 0.838 148 G HN 0.588 nan 8.290 nan 0.000 0.534 149 E N 1.652 121.885 120.200 0.055 0.000 2.223 149 E HA 0.417 4.767 4.350 0.001 0.000 0.282 149 E C 0.591 177.234 176.600 0.071 0.000 1.046 149 E CA -0.254 56.186 56.400 0.067 0.000 0.857 149 E CB 1.163 30.908 29.700 0.075 0.000 1.055 149 E HN 0.351 nan 8.360 nan 0.000 0.409 150 S N 1.899 117.649 115.700 0.084 0.000 2.573 150 S HA 0.139 4.610 4.470 0.001 0.000 0.277 150 S C 0.019 174.666 174.600 0.079 0.000 1.346 150 S CA -0.115 58.146 58.200 0.103 0.000 1.034 150 S CB 0.892 64.167 63.200 0.124 0.000 0.879 150 S HN 0.450 nan 8.310 nan 0.000 0.528 151 S N 0.269 116.020 115.700 0.084 0.000 2.536 151 S HA 0.348 4.818 4.470 0.001 0.000 0.271 151 S C 0.870 175.497 174.600 0.046 0.000 1.134 151 S CA -0.299 57.933 58.200 0.052 0.000 0.897 151 S CB 1.246 64.473 63.200 0.045 0.000 1.094 151 S HN 0.730 nan 8.310 nan 0.000 0.473 152 S N 2.480 118.182 115.700 0.004 0.000 2.469 152 S HA 0.018 4.488 4.470 0.001 0.000 0.238 152 S C 0.915 175.507 174.600 -0.013 0.000 0.998 152 S CA 0.819 59.001 58.200 -0.030 0.000 0.957 152 S CB -0.269 62.890 63.200 -0.068 0.000 0.764 152 S HN 0.716 nan 8.310 nan 0.000 0.514 153 S N 1.606 117.313 115.700 0.012 0.000 2.452 153 S HA 0.403 4.873 4.470 0.001 0.000 0.284 153 S C 1.285 175.925 174.600 0.066 0.000 1.171 153 S CA -0.171 58.043 58.200 0.023 0.000 1.064 153 S CB 0.994 64.201 63.200 0.012 0.000 0.967 153 S HN 0.535 nan 8.310 nan 0.000 0.484 154 S N 4.749 120.506 115.700 0.096 0.000 2.382 154 S HA -0.104 4.366 4.470 0.001 0.000 0.228 154 S C 1.747 176.398 174.600 0.085 0.000 1.027 154 S CA 1.360 59.669 58.200 0.181 0.000 0.991 154 S CB -0.748 62.604 63.200 0.253 0.000 0.823 154 S HN 0.579 nan 8.310 nan 0.000 0.469 155 V N 2.327 122.269 119.914 0.047 0.000 2.343 155 V HA -0.177 3.943 4.120 0.001 0.000 0.247 155 V C 2.894 178.989 176.094 0.000 0.000 1.051 155 V CA 2.334 64.641 62.300 0.013 0.000 1.036 155 V CB -1.565 30.263 31.823 0.008 0.000 0.654 155 V HN 0.603 nan 8.190 nan 0.000 0.451 156 T N -0.543 114.018 114.554 0.012 0.000 2.777 156 T HA -0.168 4.182 4.350 0.001 0.000 0.266 156 T C 1.814 176.518 174.700 0.006 0.000 1.040 156 T CA 1.457 63.561 62.100 0.007 0.000 1.141 156 T CB -0.227 68.650 68.868 0.014 0.000 0.868 156 T HN 0.580 nan 8.240 nan 0.000 0.444 157 E N 0.554 120.769 120.200 0.025 0.000 2.110 157 E HA -0.075 4.276 4.350 0.001 0.000 0.193 157 E C 2.565 179.133 176.600 -0.053 0.000 0.988 157 E CA 0.976 57.387 56.400 0.019 0.000 0.804 157 E CB -0.353 29.401 29.700 0.090 0.000 0.745 157 E HN 0.550 nan 8.360 nan 0.000 0.458 158 G N 1.582 110.331 108.800 -0.085 0.000 2.421 158 G HA2 -0.278 3.682 3.960 0.001 0.000 0.216 158 G HA3 -0.278 3.682 3.960 0.001 0.000 0.216 158 G C 1.333 176.184 174.900 -0.083 0.000 1.171 158 G CA 0.631 45.654 45.100 -0.127 0.000 0.775 158 G HN 0.227 nan 8.290 nan 0.000 0.543 159 E N 0.251 120.418 120.200 -0.055 0.000 2.077 159 E HA -0.110 4.240 4.350 0.001 0.000 0.193 159 E C 2.742 179.312 176.600 -0.049 0.000 0.989 159 E CA 0.705 57.076 56.400 -0.048 0.000 0.800 159 E CB -0.129 29.549 29.700 -0.037 0.000 0.746 159 E HN 0.339 nan 8.360 nan 0.000 0.452 160 R N 0.197 120.675 120.500 -0.036 0.000 2.092 160 R HA -0.064 4.276 4.340 0.001 0.000 0.231 160 R C 2.437 178.723 176.300 -0.023 0.000 1.119 160 R CA 1.596 57.682 56.100 -0.024 0.000 0.970 160 R CB -0.280 30.021 30.300 0.002 0.000 0.864 160 R HN 0.121 nan 8.270 nan 0.000 0.440 161 T N 0.852 115.380 114.554 -0.044 0.000 2.777 161 T HA -0.102 4.248 4.350 0.001 0.000 0.266 161 T C 2.053 176.721 174.700 -0.053 0.000 1.040 161 T CA 1.560 63.627 62.100 -0.055 0.000 1.141 161 T CB -0.232 68.577 68.868 -0.099 0.000 0.868 161 T HN 0.225 nan 8.240 nan 0.000 0.444 162 V N 0.817 120.694 119.914 -0.063 0.000 2.490 162 V HA -0.066 4.054 4.120 0.001 0.000 0.250 162 V C 2.391 178.463 176.094 -0.037 0.000 1.061 162 V CA 1.633 63.900 62.300 -0.055 0.000 1.064 162 V CB -0.853 30.935 31.823 -0.059 0.000 0.670 162 V HN 0.275 nan 8.190 nan 0.000 0.461 163 R N 0.120 120.593 120.500 -0.044 0.000 2.075 163 R HA -0.052 4.288 4.340 0.001 0.000 0.232 163 R C 2.242 178.564 176.300 0.037 0.000 1.126 163 R CA 1.710 57.774 56.100 -0.059 0.000 0.963 163 R CB -0.310 29.894 30.300 -0.160 0.000 0.858 163 R HN 0.484 nan 8.270 nan 0.000 0.435 164 V N 1.378 121.340 119.914 0.079 0.000 2.295 164 V HA -0.249 3.871 4.120 0.001 0.000 0.246 164 V C 2.339 178.473 176.094 0.066 0.000 1.049 164 V CA 1.647 64.025 62.300 0.129 0.000 1.024 164 V CB -0.352 31.509 31.823 0.063 0.000 0.648 164 V HN 0.347 nan 8.190 nan 0.000 0.447 165 L N -0.084 121.150 121.223 0.019 0.000 2.083 165 L HA -0.191 4.150 4.340 0.001 0.000 0.209 165 L C 2.479 179.364 176.870 0.025 0.000 1.083 165 L CA 1.904 56.743 54.840 -0.002 0.000 0.752 165 L CB -0.711 41.317 42.059 -0.051 0.000 0.899 165 L HN 0.472 nan 8.230 nan 0.000 0.433 166 D N -0.346 120.073 120.400 0.033 0.000 2.097 166 D HA -0.177 4.464 4.640 0.001 0.000 0.195 166 D C 1.857 178.213 176.300 0.094 0.000 0.989 166 D CA 1.832 55.860 54.000 0.047 0.000 0.827 166 D CB 0.304 41.118 40.800 0.023 0.000 0.966 166 D HN 0.239 nan 8.370 nan 0.000 0.456 167 T N 0.211 114.850 114.554 0.142 0.000 2.737 167 T HA -0.085 4.266 4.350 0.001 0.000 0.265 167 T C 2.140 176.989 174.700 0.248 0.000 1.038 167 T CA 0.806 63.039 62.100 0.221 0.000 1.144 167 T CB -0.205 68.852 68.868 0.315 0.000 0.866 167 T HN -0.005 nan 8.240 nan 0.000 0.434 168 V N 1.572 121.565 119.914 0.133 0.000 2.469 168 V HA -0.188 3.932 4.120 0.001 0.000 0.251 168 V C 2.477 178.628 176.094 0.095 0.000 1.064 168 V CA 1.877 64.229 62.300 0.086 0.000 1.066 168 V CB -0.587 31.233 31.823 -0.006 0.000 0.667 168 V HN 0.579 nan 8.190 nan 0.000 0.461 169 E N 0.253 120.496 120.200 0.071 0.000 2.160 169 E HA -0.263 4.088 4.350 0.001 0.000 0.195 169 E C 2.204 178.848 176.600 0.074 0.000 0.991 169 E CA 1.296 57.730 56.400 0.057 0.000 0.810 169 E CB -0.026 29.751 29.700 0.128 0.000 0.742 169 E HN 0.615 nan 8.360 nan 0.000 0.466 170 K N -0.460 120.005 120.400 0.110 0.000 2.097 170 K HA -0.165 4.155 4.320 0.001 0.000 0.206 170 K C 1.796 178.365 176.600 -0.051 0.000 1.049 170 K CA 1.592 57.892 56.287 0.022 0.000 0.933 170 K CB -0.201 32.286 32.500 -0.021 0.000 0.717 170 K HN 0.271 nan 8.250 nan 0.000 0.442 171 W N 1.285 122.534 121.300 -0.084 0.000 2.409 171 W HA 0.025 4.685 4.660 0.000 0.000 0.299 171 W C 1.848 178.276 176.519 -0.152 0.000 1.203 171 W CA 0.422 57.709 57.345 -0.097 0.000 1.298 171 W CB -0.504 28.902 29.460 -0.089 0.000 1.127 171 W HN -0.071 nan 8.180 nan 0.000 0.528 172 L N 0.109 121.285 121.223 -0.079 0.000 2.131 172 L HA -0.153 4.187 4.340 0.001 0.000 0.210 172 L C 2.487 179.178 176.870 -0.297 0.000 1.092 172 L CA 1.176 55.748 54.840 -0.446 0.000 0.759 172 L CB -1.182 40.145 42.059 -1.221 0.000 0.903 172 L HN -0.010 nan 8.230 nan 0.000 0.435 173 A N -1.185 121.599 122.820 -0.060 0.000 2.172 173 A HA -0.173 4.147 4.320 0.001 0.000 0.216 173 A C 2.227 179.863 177.584 0.086 0.000 1.154 173 A CA 1.259 53.395 52.037 0.165 0.000 0.701 173 A CB -0.899 18.195 19.000 0.156 0.000 0.789 173 A HN 0.557 nan 8.150 nan 0.000 0.465 174 C N -1.267 118.043 119.300 0.016 0.000 2.500 174 C HA 0.432 4.892 4.460 0.001 0.000 0.273 174 C C 1.487 176.503 174.990 0.043 0.000 1.428 174 C CA 0.471 59.491 59.018 0.003 0.000 1.766 174 C CB -1.459 26.256 27.740 -0.042 0.000 1.817 174 C HN 1.163 nan 8.230 nan 0.000 0.543 175 G N 0.830 109.673 108.800 0.071 0.000 3.055 175 G HA2 0.151 4.112 3.960 0.001 0.000 0.654 175 G HA3 0.151 4.112 3.960 0.001 0.000 0.654 175 G C -0.749 174.203 174.900 0.086 0.000 1.134 175 G CA -0.036 45.121 45.100 0.096 0.000 1.049 175 G HN 1.135 nan 8.290 nan 0.000 0.458 176 V N -0.521 119.453 119.914 0.101 0.000 2.876 176 V HA 0.842 4.962 4.120 0.001 0.000 0.312 176 V C 0.507 176.683 176.094 0.137 0.000 1.085 176 V CA -0.348 62.020 62.300 0.113 0.000 0.945 176 V CB 2.257 34.154 31.823 0.123 0.000 1.017 176 V HN 0.348 nan 8.190 nan 0.000 0.428 177 D N 1.689 122.147 120.400 0.096 0.000 2.183 177 D HA 0.085 4.726 4.640 0.001 0.000 0.205 177 D C 0.167 176.474 176.300 0.012 0.000 0.962 177 D CA 1.278 55.315 54.000 0.061 0.000 0.849 177 D CB 0.245 41.062 40.800 0.029 0.000 0.978 177 D HN 0.727 nan 8.370 nan 0.000 0.488 178 N N 0.149 118.855 118.700 0.009 0.000 2.240 178 N HA 0.439 5.180 4.740 0.001 0.000 0.302 178 N C -0.830 174.675 175.510 -0.010 0.000 1.106 178 N CA -0.500 52.481 53.050 -0.115 0.000 0.778 178 N CB 2.476 40.910 38.487 -0.089 0.000 1.431 178 N HN -0.048 nan 8.380 nan 0.000 0.479 179 F N -1.616 118.274 119.950 -0.100 0.000 2.654 179 F HA 0.663 5.190 4.527 -0.000 0.000 0.308 179 F C -1.150 174.563 175.800 -0.145 0.000 1.108 179 F CA -1.213 56.718 58.000 -0.114 0.000 0.957 179 F CB 1.124 40.030 39.000 -0.155 0.000 1.309 179 F HN 0.450 nan 8.300 nan 0.000 0.446 180 C N 3.313 122.728 119.300 0.191 0.000 2.789 180 C HA 0.831 5.291 4.460 0.001 0.000 0.367 180 C C -1.661 173.541 174.990 0.352 0.000 1.062 180 C CA -0.371 58.714 59.018 0.111 0.000 1.297 180 C CB 0.269 27.935 27.740 -0.123 0.000 1.794 180 C HN 0.842 nan 8.230 nan 0.000 0.474 181 V N 6.258 126.399 119.914 0.378 0.000 2.531 181 V HA 0.441 4.561 4.120 0.001 0.000 0.301 181 V C 0.050 176.281 176.094 0.228 0.000 1.034 181 V CA -0.674 61.827 62.300 0.334 0.000 0.865 181 V CB 1.817 33.788 31.823 0.247 0.000 0.995 181 V HN 0.823 nan 8.190 nan 0.000 0.424 182 K N 3.363 123.808 120.400 0.074 0.000 2.401 182 K HA 0.391 4.711 4.320 0.001 0.000 0.278 182 K C -0.945 175.522 176.600 -0.223 0.000 1.018 182 K CA -0.104 55.926 56.287 -0.429 0.000 0.981 182 K CB 0.906 33.214 32.500 -0.321 0.000 0.933 182 K HN 0.494 nan 8.250 nan 0.000 0.477 183 V N 7.479 127.234 119.914 -0.266 0.000 2.305 183 V HA 0.034 4.154 4.120 0.001 0.000 0.275 183 V C 0.895 176.922 176.094 -0.112 0.000 1.020 183 V CA -0.593 61.633 62.300 -0.124 0.000 0.811 183 V CB 0.851 32.633 31.823 -0.068 0.000 1.031 183 V HN 0.858 nan 8.190 nan 0.000 0.439 184 L N 5.097 126.273 121.223 -0.079 0.000 1.989 184 L HA 0.073 4.414 4.340 0.001 0.000 0.211 184 L C 1.423 178.311 176.870 0.030 0.000 1.071 184 L CA 2.516 57.349 54.840 -0.012 0.000 0.749 184 L CB 0.025 42.089 42.059 0.007 0.000 0.890 184 L HN 0.676 nan 8.230 nan 0.000 0.431 185 A N -0.647 122.116 122.820 -0.094 0.000 2.978 185 A HA 0.517 4.838 4.320 0.001 0.000 0.341 185 A C -1.897 175.405 177.584 -0.469 0.000 1.105 185 A CA -0.830 51.016 52.037 -0.318 0.000 0.819 185 A CB -0.095 18.591 19.000 -0.523 0.000 1.080 185 A HN 0.308 nan 8.150 nan 0.000 0.476 186 P HA -0.157 nan 4.420 nan 0.000 0.230 186 P C 0.783 177.927 177.300 -0.260 0.000 1.158 186 P CA 0.974 63.948 63.100 -0.210 0.000 0.769 186 P CB -0.253 31.406 31.700 -0.068 0.000 0.807 187 Y N -2.798 117.292 120.300 -0.349 0.000 2.544 187 Y HA 0.259 4.809 4.550 0.001 0.000 0.286 187 Y C 1.126 176.954 175.900 -0.120 0.000 1.141 187 Y CA -0.536 57.385 58.100 -0.298 0.000 1.299 187 Y CB -1.002 37.195 38.460 -0.439 0.000 1.030 187 Y HN -0.254 nan 8.280 nan 0.000 0.543 188 M N 2.440 121.716 119.600 -0.540 0.000 2.200 188 M HA 0.164 4.644 4.480 0.001 0.000 0.355 188 M C -1.569 174.646 176.300 -0.142 0.000 1.283 188 M CA -2.789 52.334 55.300 -0.294 0.000 1.124 188 M CB 0.691 33.068 32.600 -0.371 0.000 1.625 188 M HN -0.025 nan 8.290 nan 0.000 0.463 189 P HA -0.211 nan 4.420 nan 0.000 0.217 189 P C 0.622 177.891 177.300 -0.052 0.000 1.162 189 P CA 1.575 64.653 63.100 -0.037 0.000 0.901 189 P CB 0.235 31.927 31.700 -0.014 0.000 0.793 190 D N -1.397 118.965 120.400 -0.062 0.000 2.178 190 D HA -0.092 4.548 4.640 0.001 0.000 0.202 190 D C 1.958 178.211 176.300 -0.078 0.000 0.974 190 D CA 0.813 54.777 54.000 -0.061 0.000 0.841 190 D CB -0.802 39.964 40.800 -0.058 0.000 0.953 190 D HN 0.006 nan 8.370 nan 0.000 0.478 191 V N 0.772 120.621 119.914 -0.109 0.000 2.358 191 V HA -0.177 3.943 4.120 0.001 0.000 0.246 191 V C 2.592 178.622 176.094 -0.107 0.000 1.047 191 V CA 0.976 63.202 62.300 -0.124 0.000 1.035 191 V CB -0.424 31.294 31.823 -0.175 0.000 0.658 191 V HN 0.193 nan 8.190 nan 0.000 0.452 192 L N -0.169 120.998 121.223 -0.092 0.000 2.042 192 L HA -0.232 4.108 4.340 0.001 0.000 0.210 192 L C 2.633 179.473 176.870 -0.050 0.000 1.076 192 L CA 1.876 56.680 54.840 -0.061 0.000 0.749 192 L CB -0.617 41.420 42.059 -0.035 0.000 0.893 192 L HN 0.412 nan 8.230 nan 0.000 0.432 193 E N -0.196 119.976 120.200 -0.046 0.000 2.077 193 E HA -0.269 4.081 4.350 0.001 0.000 0.193 193 E C 2.075 178.645 176.600 -0.050 0.000 0.989 193 E CA 1.069 57.447 56.400 -0.037 0.000 0.800 193 E CB -0.035 29.646 29.700 -0.031 0.000 0.746 193 E HN 0.194 nan 8.360 nan 0.000 0.452 194 K N 1.444 121.804 120.400 -0.066 0.000 2.057 194 K HA -0.106 4.215 4.320 0.001 0.000 0.207 194 K C 1.907 178.438 176.600 -0.114 0.000 1.049 194 K CA 1.004 57.245 56.287 -0.077 0.000 0.931 194 K CB -0.263 32.188 32.500 -0.081 0.000 0.714 194 K HN 0.067 nan 8.250 nan 0.000 0.440 195 L N 0.588 121.725 121.223 -0.143 0.000 2.083 195 L HA -0.153 4.187 4.340 0.001 0.000 0.209 195 L C 2.278 179.074 176.870 -0.123 0.000 1.083 195 L CA 1.139 55.852 54.840 -0.212 0.000 0.752 195 L CB -0.447 41.508 42.059 -0.173 0.000 0.899 195 L HN 0.221 nan 8.230 nan 0.000 0.433 196 E N -0.014 120.151 120.200 -0.057 0.000 2.077 196 E HA -0.223 4.127 4.350 0.001 0.000 0.193 196 E C 2.138 178.728 176.600 -0.016 0.000 0.989 196 E CA 1.074 57.465 56.400 -0.014 0.000 0.800 196 E CB -0.307 29.391 29.700 -0.004 0.000 0.746 196 E HN 0.275 nan 8.360 nan 0.000 0.452 197 L N 0.738 121.940 121.223 -0.034 0.000 2.056 197 L HA -0.091 4.249 4.340 0.001 0.000 0.207 197 L C 2.273 179.124 176.870 -0.032 0.000 1.078 197 L CA 1.274 56.094 54.840 -0.034 0.000 0.749 197 L CB -0.517 41.521 42.059 -0.035 0.000 0.901 197 L HN 0.056 nan 8.230 nan 0.000 0.433 198 L N -0.946 120.260 121.223 -0.029 0.000 2.046 198 L HA -0.241 4.100 4.340 0.001 0.000 0.208 198 L C 2.634 179.602 176.870 0.164 0.000 1.077 198 L CA 1.626 56.503 54.840 0.062 0.000 0.747 198 L CB -0.567 41.444 42.059 -0.081 0.000 0.896 198 L HN 0.454 nan 8.230 nan 0.000 0.432 199 Q N 0.371 120.246 119.800 0.125 0.000 2.124 199 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 199 Q C 2.266 178.348 176.000 0.136 0.000 0.977 199 Q CA 1.504 57.445 55.803 0.230 0.000 0.850 199 Q CB 0.081 28.928 28.738 0.182 0.000 0.901 199 Q HN 0.400 nan 8.270 nan 0.000 0.429 200 R N -0.558 119.969 120.500 0.046 0.000 2.235 200 R HA -0.045 4.295 4.340 0.001 0.000 0.213 200 R C 2.232 178.489 176.300 -0.070 0.000 1.059 200 R CA 1.019 57.118 56.100 -0.001 0.000 0.997 200 R CB 0.003 30.293 30.300 -0.017 0.000 0.884 200 R HN 0.175 nan 8.270 nan 0.000 0.462 201 R N -0.647 119.755 120.500 -0.164 0.000 2.146 201 R HA 0.079 4.419 4.340 0.001 0.000 0.206 201 R C 0.627 176.587 176.300 -0.568 0.000 1.049 201 R CA 0.765 56.586 56.100 -0.465 0.000 1.029 201 R CB 0.419 30.254 30.300 -0.775 0.000 0.949 201 R HN 0.122 nan 8.270 nan 0.000 0.471 202 F N -0.318 119.719 119.950 0.146 0.000 2.746 202 F HA 0.397 4.924 4.527 0.000 0.000 0.320 202 F C 0.968 176.947 175.800 0.298 0.000 1.097 202 F CA 0.086 58.207 58.000 0.201 0.000 1.195 202 F CB 1.417 40.507 39.000 0.150 0.000 1.056 202 F HN 0.270 nan 8.300 nan 0.000 0.562 203 G N 0.832 109.864 108.800 0.386 0.000 2.593 203 G HA2 0.241 4.201 3.960 0.001 0.000 0.237 203 G HA3 0.241 4.201 3.960 0.001 0.000 0.237 203 G C 0.352 175.529 174.900 0.461 0.000 1.312 203 G CA -0.348 44.952 45.100 0.333 0.000 0.896 203 G HN 1.265 nan 8.290 nan 0.000 0.574 204 G N -2.740 106.237 108.800 0.294 0.000 2.741 204 G HA2 0.444 4.405 3.960 0.001 0.000 0.222 204 G HA3 0.444 4.405 3.960 0.001 0.000 0.222 204 G C 0.415 175.524 174.900 0.348 0.000 1.364 204 G CA 1.127 46.371 45.100 0.240 0.000 0.866 204 G HN 2.922 nan 8.290 nan 0.000 0.555 205 T N -2.610 112.157 114.554 0.354 0.000 2.658 205 T HA 0.671 5.021 4.350 0.001 0.000 0.305 205 T C -0.807 174.110 174.700 0.362 0.000 1.551 205 T CA 0.759 63.071 62.100 0.354 0.000 0.985 205 T CB 0.918 69.923 68.868 0.229 0.000 1.731 205 T HN 2.207 nan 8.240 nan 0.000 0.486 206 V N 1.271 121.345 119.914 0.266 0.000 2.483 206 V HA 0.830 4.950 4.120 0.001 0.000 0.295 206 V C -0.778 175.406 176.094 0.151 0.000 1.035 206 V CA -0.762 61.671 62.300 0.222 0.000 0.896 206 V CB 1.282 33.214 31.823 0.180 0.000 0.986 206 V HN 0.712 nan 8.190 nan 0.000 0.447 207 I N 3.352 124.005 120.570 0.139 0.000 2.545 207 I HA 0.576 4.747 4.170 0.001 0.000 0.292 207 I C -0.178 176.096 176.117 0.262 0.000 1.040 207 I CA -0.718 60.653 61.300 0.118 0.000 1.068 207 I CB 2.104 40.042 38.000 -0.103 0.000 1.251 207 I HN 0.823 nan 8.210 nan 0.000 0.424 208 R N 4.709 125.311 120.500 0.170 0.000 2.265 208 R HA 0.236 4.576 4.340 0.001 0.000 0.314 208 R C -0.292 175.990 176.300 -0.030 0.000 1.053 208 R CA -0.080 56.087 56.100 0.112 0.000 0.931 208 R CB 0.313 30.613 30.300 0.000 0.000 1.024 208 R HN 0.592 nan 8.270 nan 0.000 0.457 209 N N 5.719 124.371 118.700 -0.079 0.000 2.444 209 N HA 0.137 4.878 4.740 0.001 0.000 0.271 209 N C -1.815 173.320 175.510 -0.626 0.000 1.069 209 N CA -1.792 50.886 53.050 -0.620 0.000 0.965 209 N CB 1.462 39.634 38.487 -0.526 0.000 1.092 209 N HN 0.471 nan 8.380 nan 0.000 0.476 210 P HA -0.091 nan 4.420 nan 0.000 0.222 210 P C 1.214 178.260 177.300 -0.423 0.000 1.147 210 P CA 0.902 63.648 63.100 -0.590 0.000 0.790 210 P CB 0.430 31.752 31.700 -0.630 0.000 0.780 211 L N -0.951 119.996 121.223 -0.460 0.000 2.554 211 L HA 0.052 4.393 4.340 0.001 0.000 0.226 211 L C 1.158 177.931 176.870 -0.162 0.000 1.137 211 L CA 0.162 54.839 54.840 -0.271 0.000 0.863 211 L CB -0.502 41.407 42.059 -0.250 0.000 0.985 211 L HN -0.137 nan 8.230 nan 0.000 0.451 212 S N 0.284 115.896 115.700 -0.146 0.000 2.572 212 S HA 0.223 4.693 4.470 0.001 0.000 0.279 212 S C 0.440 175.002 174.600 -0.064 0.000 1.341 212 S CA -0.467 57.710 58.200 -0.039 0.000 1.043 212 S CB 0.559 63.774 63.200 0.024 0.000 0.887 212 S HN 0.223 nan 8.310 nan 0.000 0.516 213 R N 1.816 122.303 120.500 -0.022 0.000 2.641 213 R HA 0.167 4.508 4.340 0.001 0.000 0.269 213 R C 0.775 177.046 176.300 -0.048 0.000 1.074 213 R CA -0.608 55.463 56.100 -0.047 0.000 1.133 213 R CB 0.179 30.476 30.300 -0.005 0.000 1.029 213 R HN 0.515 nan 8.270 nan 0.000 0.488 214 N N 0.533 119.146 118.700 -0.146 0.000 2.309 214 N HA -0.132 4.609 4.740 0.001 0.000 0.182 214 N C 1.337 176.962 175.510 0.192 0.000 1.018 214 N CA 1.501 54.444 53.050 -0.179 0.000 0.876 214 N CB -0.098 37.960 38.487 -0.714 0.000 0.972 214 N HN 0.580 nan 8.380 nan 0.000 0.434 215 S N -1.731 114.095 115.700 0.210 0.000 2.607 215 S HA 0.033 4.504 4.470 0.001 0.000 0.224 215 S C 0.856 175.793 174.600 0.562 0.000 0.969 215 S CA 0.002 58.498 58.200 0.494 0.000 0.927 215 S CB -0.023 63.414 63.200 0.395 0.000 0.772 215 S HN 0.151 nan 8.310 nan 0.000 0.533 216 T N -0.137 114.677 114.554 0.433 0.000 2.900 216 T HA 0.387 4.737 4.350 0.001 0.000 0.295 216 T C -0.459 174.377 174.700 0.227 0.000 1.044 216 T CA -0.713 61.635 62.100 0.412 0.000 0.995 216 T CB 1.616 70.640 68.868 0.259 0.000 1.072 216 T HN 0.374 nan 8.240 nan 0.000 0.473 217 H N 1.901 121.039 119.070 0.113 0.000 2.517 217 H HA 0.301 4.858 4.556 0.001 0.000 0.282 217 H C 0.834 176.174 175.328 0.021 0.000 1.023 217 H CA -0.283 55.679 56.048 -0.145 0.000 1.169 217 H CB 0.326 29.983 29.762 -0.175 0.000 1.454 217 H HN 0.715 nan 8.280 nan 0.000 0.556 218 E N 1.057 121.379 120.200 0.203 0.000 2.481 218 E HA -0.010 4.341 4.350 0.001 0.000 0.263 218 E C -0.617 176.059 176.600 0.127 0.000 0.992 218 E CA 0.428 56.899 56.400 0.118 0.000 0.938 218 E CB 0.889 30.633 29.700 0.073 0.000 0.933 218 E HN 0.363 nan 8.360 nan 0.000 0.453 219 M N 1.910 121.547 119.600 0.060 0.000 2.664 219 M HA 0.383 4.863 4.480 0.001 0.000 0.279 219 M C -1.591 174.731 176.300 0.037 0.000 1.275 219 M CA -0.929 54.475 55.300 0.173 0.000 0.829 219 M CB 2.202 34.904 32.600 0.169 0.000 1.727 219 M HN 0.495 nan 8.290 nan 0.000 0.459 220 Y N 0.030 120.444 120.300 0.191 0.000 2.376 220 Y HA 0.390 4.940 4.550 0.000 0.000 0.340 220 Y C -0.877 175.086 175.900 0.104 0.000 0.965 220 Y CA -0.715 57.459 58.100 0.122 0.000 1.078 220 Y CB 1.163 39.600 38.460 -0.038 0.000 1.193 220 Y HN 0.410 nan 8.280 nan 0.000 0.452 221 Y N 5.091 125.475 120.300 0.140 0.000 2.486 221 Y HA 0.502 5.052 4.550 0.000 0.000 0.348 221 Y C -0.511 175.556 175.900 0.279 0.000 1.000 221 Y CA -1.293 56.919 58.100 0.187 0.000 1.253 221 Y CB -0.009 38.541 38.460 0.149 0.000 1.140 221 Y HN 0.363 nan 8.280 nan 0.000 0.526 222 V N 2.669 122.572 119.914 -0.017 0.000 2.914 222 V HA 0.553 4.673 4.120 0.001 0.000 0.314 222 V C 0.431 176.196 176.094 -0.548 0.000 1.084 222 V CA -0.145 61.986 62.300 -0.282 0.000 0.963 222 V CB 1.535 33.186 31.823 -0.287 0.000 1.025 222 V HN 0.719 nan 8.190 nan 0.000 0.432 223 S N 1.232 116.309 115.700 -1.039 0.000 2.496 223 S HA 0.112 4.582 4.470 0.001 0.000 0.224 223 S C 1.599 175.967 174.600 -0.386 0.000 0.996 223 S CA 0.718 58.295 58.200 -1.038 0.000 0.927 223 S CB -0.131 62.241 63.200 -1.379 0.000 0.774 223 S HN 1.517 nan 8.310 nan 0.000 0.524 224 G N 0.627 109.294 108.800 -0.222 0.000 2.848 224 G HA2 0.547 4.508 3.960 0.001 0.000 0.208 224 G HA3 0.547 4.508 3.960 0.001 0.000 0.208 224 G C 0.205 175.109 174.900 0.007 0.000 1.152 224 G CA 0.340 45.388 45.100 -0.087 0.000 0.789 224 G HN 0.857 nan 8.290 nan 0.000 0.531 225 A N -0.489 122.375 122.820 0.073 0.000 2.594 225 A HA 0.859 5.179 4.320 0.001 0.000 0.291 225 A C -0.885 176.772 177.584 0.122 0.000 1.105 225 A CA -0.884 51.232 52.037 0.132 0.000 0.694 225 A CB 1.557 20.738 19.000 0.302 0.000 1.291 225 A HN 0.185 nan 8.150 nan 0.000 0.410 226 R N 0.470 121.044 120.500 0.122 0.000 2.514 226 R HA 0.654 4.995 4.340 0.001 0.000 0.296 226 R C -0.903 175.471 176.300 0.124 0.000 1.012 226 R CA 0.442 56.618 56.100 0.127 0.000 0.897 226 R CB 1.586 31.945 30.300 0.099 0.000 1.184 226 R HN 1.344 nan 8.270 nan 0.000 0.440 227 S N 2.115 117.901 115.700 0.142 0.000 2.615 227 S HA 0.274 4.744 4.470 0.001 0.000 0.269 227 S C -1.184 173.501 174.600 0.141 0.000 1.161 227 S CA -1.124 57.156 58.200 0.134 0.000 0.817 227 S CB 1.218 64.518 63.200 0.167 0.000 1.131 227 S HN 0.655 nan 8.310 nan 0.000 0.467 228 N N 0.373 119.153 118.700 0.134 0.000 2.438 228 N HA 0.221 4.962 4.740 0.001 0.000 0.267 228 N C 1.109 176.734 175.510 0.192 0.000 1.222 228 N CA 0.001 53.138 53.050 0.144 0.000 0.930 228 N CB 0.649 39.215 38.487 0.130 0.000 1.083 228 N HN 0.488 nan 8.380 nan 0.000 0.476 229 V N 2.849 122.852 119.914 0.148 0.000 2.343 229 V HA -0.251 3.870 4.120 0.001 0.000 0.247 229 V C 2.054 178.223 176.094 0.125 0.000 1.051 229 V CA 2.011 64.391 62.300 0.132 0.000 1.036 229 V CB -0.837 31.038 31.823 0.088 0.000 0.654 229 V HN 0.772 nan 8.190 nan 0.000 0.451 230 T N 0.027 114.655 114.554 0.123 0.000 2.720 230 T HA -0.217 4.134 4.350 0.001 0.000 0.268 230 T C 1.664 176.448 174.700 0.140 0.000 1.037 230 T CA 2.075 64.242 62.100 0.111 0.000 1.144 230 T CB -0.403 68.529 68.868 0.106 0.000 0.864 230 T HN 0.447 nan 8.240 nan 0.000 0.444 231 F N 2.314 122.297 119.950 0.054 0.000 2.075 231 F HA -0.177 4.350 4.527 0.001 0.000 0.297 231 F C 2.769 178.608 175.800 0.064 0.000 1.113 231 F CA 1.955 59.988 58.000 0.056 0.000 1.218 231 F CB -0.944 38.089 39.000 0.054 0.000 0.984 231 F HN 0.240 nan 8.300 nan 0.000 0.472 232 T N -1.889 112.755 114.554 0.151 0.000 2.746 232 T HA -0.163 4.187 4.350 0.001 0.000 0.267 232 T C 2.027 176.726 174.700 -0.002 0.000 1.039 232 T CA 1.710 63.846 62.100 0.060 0.000 1.142 232 T CB -1.312 67.653 68.868 0.162 0.000 0.866 232 T HN 0.128 nan 8.240 nan 0.000 0.444 233 V N 2.816 122.756 119.914 0.044 0.000 2.343 233 V HA -0.154 3.966 4.120 0.001 0.000 0.247 233 V C 2.820 178.950 176.094 0.059 0.000 1.051 233 V CA 1.916 64.263 62.300 0.078 0.000 1.036 233 V CB -0.783 31.078 31.823 0.064 0.000 0.654 233 V HN 0.548 nan 8.190 nan 0.000 0.451 234 N N -0.148 118.535 118.700 -0.029 0.000 2.244 234 N HA -0.178 4.563 4.740 0.001 0.000 0.183 234 N C 1.923 177.343 175.510 -0.150 0.000 1.016 234 N CA 1.201 54.214 53.050 -0.062 0.000 0.866 234 N CB -0.243 38.197 38.487 -0.079 0.000 0.980 234 N HN 0.626 nan 8.380 nan 0.000 0.430 235 Q N 0.761 120.398 119.800 -0.271 0.000 2.084 235 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 235 Q C 1.213 177.113 176.000 -0.168 0.000 0.978 235 Q CA 1.477 57.107 55.803 -0.288 0.000 0.844 235 Q CB -0.045 28.485 28.738 -0.347 0.000 0.898 235 Q HN 0.211 nan 8.270 nan 0.000 0.426 236 T N 0.460 114.935 114.554 -0.131 0.000 2.821 236 T HA -0.062 4.289 4.350 0.001 0.000 0.267 236 T C 2.030 176.533 174.700 -0.329 0.000 1.046 236 T CA 1.260 63.240 62.100 -0.199 0.000 1.139 236 T CB -0.141 68.630 68.868 -0.162 0.000 0.871 236 T HN 0.267 nan 8.240 nan 0.000 0.454 237 S N 1.091 116.681 115.700 -0.182 0.000 2.368 237 S HA -0.068 4.402 4.470 0.001 0.000 0.225 237 S C 2.158 176.669 174.600 -0.149 0.000 1.030 237 S CA 0.946 59.051 58.200 -0.157 0.000 0.999 237 S CB -0.181 63.074 63.200 0.093 0.000 0.844 237 S HN 0.431 nan 8.310 nan 0.000 0.459 238 R N 0.523 120.961 120.500 -0.103 0.000 2.081 238 R HA 0.003 4.343 4.340 0.001 0.000 0.235 238 R C 2.451 178.708 176.300 -0.071 0.000 1.131 238 R CA 1.133 57.193 56.100 -0.067 0.000 0.960 238 R CB -0.518 29.741 30.300 -0.069 0.000 0.856 238 R HN 0.379 nan 8.270 nan 0.000 0.436 239 L N 0.923 122.078 121.223 -0.113 0.000 2.056 239 L HA -0.140 4.200 4.340 0.001 0.000 0.207 239 L C 2.015 178.838 176.870 -0.080 0.000 1.078 239 L CA 1.355 56.138 54.840 -0.094 0.000 0.749 239 L CB -0.115 41.872 42.059 -0.119 0.000 0.901 239 L HN 0.149 nan 8.230 nan 0.000 0.433 240 L N -0.863 120.256 121.223 -0.175 0.000 2.093 240 L HA -0.202 4.138 4.340 0.001 0.000 0.208 240 L C 2.604 179.569 176.870 0.157 0.000 1.085 240 L CA 1.365 56.149 54.840 -0.093 0.000 0.755 240 L CB -0.398 41.298 42.059 -0.605 0.000 0.904 240 L HN 0.359 nan 8.230 nan 0.000 0.435 241 M N -0.917 118.736 119.600 0.088 0.000 2.200 241 M HA -0.176 4.305 4.480 0.001 0.000 0.265 241 M C 2.443 178.807 176.300 0.106 0.000 1.066 241 M CA 1.405 56.801 55.300 0.159 0.000 1.127 241 M CB -0.316 32.351 32.600 0.113 0.000 1.379 241 M HN 0.150 nan 8.290 nan 0.000 0.420 242 R N 0.658 121.199 120.500 0.069 0.000 2.075 242 R HA -0.103 4.238 4.340 0.001 0.000 0.232 242 R C 2.097 178.449 176.300 0.086 0.000 1.126 242 R CA 1.481 57.614 56.100 0.055 0.000 0.963 242 R CB -0.016 30.299 30.300 0.025 0.000 0.858 242 R HN 0.268 nan 8.270 nan 0.000 0.435 243 R N -0.274 120.304 120.500 0.130 0.000 2.148 243 R HA -0.079 4.261 4.340 0.001 0.000 0.227 243 R C 2.260 178.741 176.300 0.302 0.000 1.103 243 R CA 1.507 57.714 56.100 0.177 0.000 0.983 243 R CB -0.175 30.216 30.300 0.152 0.000 0.874 243 R HN 0.338 nan 8.270 nan 0.000 0.451 244 M N 0.144 119.923 119.600 0.298 0.000 2.236 244 M HA -0.087 4.393 4.480 0.001 0.000 0.266 244 M C 1.765 178.104 176.300 0.065 0.000 1.070 244 M CA 1.535 56.907 55.300 0.120 0.000 1.137 244 M CB 0.214 32.703 32.600 -0.185 0.000 1.378 244 M HN -0.019 nan 8.290 nan 0.000 0.426 245 R N -0.396 120.140 120.500 0.060 0.000 2.161 245 R HA 0.056 4.396 4.340 0.001 0.000 0.213 245 R C 0.316 176.641 176.300 0.042 0.000 1.055 245 R CA 0.599 56.720 56.100 0.036 0.000 0.996 245 R CB 0.155 30.473 30.300 0.029 0.000 0.901 245 R HN 0.302 nan 8.270 nan 0.000 0.456 246 R N 1.542 122.077 120.500 0.058 0.000 2.868 246 R HA 0.239 4.579 4.340 0.001 0.000 0.289 246 R C -2.455 173.877 176.300 0.053 0.000 1.443 246 R CA -1.543 54.584 56.100 0.045 0.000 1.651 246 R CB 0.996 31.317 30.300 0.034 0.000 1.242 246 R HN 0.065 nan 8.270 nan 0.000 0.621 247 P HA -0.003 nan 4.420 nan 0.000 0.269 247 P C 0.359 177.674 177.300 0.026 0.000 1.209 247 P CA 0.356 63.491 63.100 0.059 0.000 0.776 247 P CB 1.545 33.283 31.700 0.064 0.000 0.876 248 T N -2.985 111.575 114.554 0.009 0.000 3.154 248 T HA 0.267 4.618 4.350 0.001 0.000 0.258 248 T C 1.301 175.990 174.700 -0.017 0.000 0.899 248 T CA 0.807 62.904 62.100 -0.005 0.000 0.908 248 T CB -0.794 68.067 68.868 -0.012 0.000 1.260 248 T HN 0.570 nan 8.240 nan 0.000 0.521 249 G N 1.923 110.704 108.800 -0.031 0.000 2.155 249 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 249 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 249 G C -0.038 174.833 174.900 -0.049 0.000 0.983 249 G CA 0.539 45.611 45.100 -0.045 0.000 0.676 249 G HN 0.888 nan 8.290 nan 0.000 0.528 250 K N 0.694 121.066 120.400 -0.047 0.000 2.316 250 K HA 0.573 4.894 4.320 0.001 0.000 0.289 250 K C 0.107 176.672 176.600 -0.058 0.000 1.070 250 K CA -0.430 55.830 56.287 -0.044 0.000 0.928 250 K CB 1.029 33.508 32.500 -0.035 0.000 1.039 250 K HN 0.168 nan 8.250 nan 0.000 0.480 251 V N 4.099 123.980 119.914 -0.055 0.000 2.513 251 V HA 0.434 4.554 4.120 0.001 0.000 0.299 251 V C -0.280 175.784 176.094 -0.051 0.000 1.035 251 V CA -0.798 61.465 62.300 -0.062 0.000 0.889 251 V CB 2.000 33.785 31.823 -0.063 0.000 0.988 251 V HN 0.861 nan 8.190 nan 0.000 0.440 252 T N 5.910 120.430 114.554 -0.055 0.000 2.797 252 T HA 0.638 4.989 4.350 0.001 0.000 0.279 252 T C -0.427 174.246 174.700 -0.046 0.000 0.991 252 T CA -0.286 61.786 62.100 -0.046 0.000 0.979 252 T CB 0.932 69.772 68.868 -0.045 0.000 0.943 252 T HN 0.338 nan 8.240 nan 0.000 0.444 253 L N 2.823 124.024 121.223 -0.036 0.000 2.322 253 L HA 0.645 4.985 4.340 0.001 0.000 0.279 253 L C 0.298 177.152 176.870 -0.028 0.000 1.036 253 L CA -0.671 54.148 54.840 -0.034 0.000 0.807 253 L CB 1.690 43.731 42.059 -0.029 0.000 1.226 253 L HN 0.608 nan 8.230 nan 0.000 0.433 254 E N 1.169 121.352 120.200 -0.028 0.000 2.369 254 E HA 0.634 4.984 4.350 0.001 0.000 0.270 254 E C -1.112 175.479 176.600 -0.015 0.000 0.909 254 E CA -0.931 55.458 56.400 -0.018 0.000 0.775 254 E CB 2.254 31.944 29.700 -0.017 0.000 1.270 254 E HN 0.653 nan 8.360 nan 0.000 0.445 255 A N 2.524 125.340 122.820 -0.008 0.000 2.477 255 A HA 0.102 4.422 4.320 0.001 0.000 0.246 255 A C 0.008 177.590 177.584 -0.004 0.000 1.078 255 A CA -0.015 52.018 52.037 -0.007 0.000 0.770 255 A CB 0.318 19.317 19.000 -0.001 0.000 1.011 255 A HN 0.660 nan 8.150 nan 0.000 0.494 256 D N 1.003 121.397 120.400 -0.010 0.000 2.377 256 D HA 0.328 4.968 4.640 0.001 0.000 0.245 256 D C -0.045 176.262 176.300 0.012 0.000 1.196 256 D CA -0.147 53.851 54.000 -0.004 0.000 0.962 256 D CB 0.923 41.714 40.800 -0.015 0.000 1.127 256 D HN 0.219 nan 8.370 nan 0.000 0.471 257 V N 2.515 122.446 119.914 0.029 0.000 2.614 257 V HA 0.197 4.317 4.120 0.001 0.000 0.291 257 V C 0.165 176.295 176.094 0.060 0.000 1.049 257 V CA -0.323 62.013 62.300 0.061 0.000 1.038 257 V CB 0.945 32.826 31.823 0.097 0.000 0.980 257 V HN 0.350 nan 8.190 nan 0.000 0.481 258 I N 6.161 126.770 120.570 0.064 0.000 2.410 258 I HA 0.436 4.606 4.170 0.001 0.000 0.286 258 I C -0.113 176.049 176.117 0.076 0.000 1.009 258 I CA -0.256 61.077 61.300 0.054 0.000 1.111 258 I CB 1.484 39.504 38.000 0.034 0.000 1.262 258 I HN 0.439 nan 8.210 nan 0.000 0.443 259 L N 7.230 128.503 121.223 0.083 0.000 2.387 259 L HA 0.536 4.877 4.340 0.001 0.000 0.266 259 L C -2.033 174.877 176.870 0.067 0.000 1.059 259 L CA -1.642 53.250 54.840 0.086 0.000 0.801 259 L CB 0.914 43.037 42.059 0.107 0.000 1.223 259 L HN 0.294 nan 8.230 nan 0.000 0.456 260 P HA 0.252 nan 4.420 nan 0.000 0.275 260 P C -0.997 176.347 177.300 0.074 0.000 1.266 260 P CA -0.303 62.830 63.100 0.055 0.000 0.793 260 P CB 0.537 32.263 31.700 0.043 0.000 1.074 261 I N -4.214 116.403 120.570 0.077 0.000 2.957 261 I HA 0.904 5.075 4.170 0.001 0.000 0.310 261 I C 0.121 176.321 176.117 0.137 0.000 1.063 261 I CA -0.829 60.535 61.300 0.106 0.000 1.033 261 I CB 1.744 39.789 38.000 0.074 0.000 1.230 261 I HN 0.660 nan 8.210 nan 0.000 0.447 262 G N 2.035 110.970 108.800 0.225 0.000 2.592 262 G HA2 0.055 4.016 3.960 0.001 0.000 0.684 262 G HA3 0.055 4.016 3.960 0.001 0.000 0.684 262 G C -0.396 174.678 174.900 0.290 0.000 1.291 262 G CA -0.400 44.863 45.100 0.271 0.000 0.891 262 G HN 1.248 nan 8.290 nan 0.000 0.544 263 T N -1.607 113.055 114.554 0.180 0.000 2.899 263 T HA 0.722 5.072 4.350 0.001 0.000 0.284 263 T C 0.351 174.993 174.700 -0.096 0.000 1.004 263 T CA -0.403 61.636 62.100 -0.101 0.000 1.043 263 T CB 1.587 70.379 68.868 -0.126 0.000 1.013 263 T HN 0.706 nan 8.240 nan 0.000 0.518 264 R N 1.580 121.974 120.500 -0.178 0.000 2.265 264 R HA 0.544 4.885 4.340 0.001 0.000 0.328 264 R C -0.088 176.136 176.300 -0.126 0.000 0.969 264 R CA -0.531 55.498 56.100 -0.119 0.000 0.832 264 R CB 1.389 31.615 30.300 -0.124 0.000 1.139 264 R HN 0.947 nan 8.270 nan 0.000 0.457 265 S N 0.783 116.434 115.700 -0.082 0.000 2.715 265 S HA 0.561 5.032 4.470 0.001 0.000 0.307 265 S C 0.148 174.716 174.600 -0.054 0.000 1.119 265 S CA -0.867 57.289 58.200 -0.073 0.000 0.937 265 S CB 1.535 64.703 63.200 -0.054 0.000 1.150 265 S HN 0.157 nan 8.310 nan 0.000 0.521 266 V N 0.000 119.885 119.914 -0.048 0.000 2.409 266 V HA 0.000 4.120 4.120 0.001 0.000 0.244 266 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 266 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556