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 2e6b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXHAITIAHP DATA SEQUENCE VRAYPHPSPL XXPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQPT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.387 176.300 0.146 0.000 1.140 1 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1 M CB 0.000 32.675 32.600 0.124 0.000 1.302 2 R N 4.954 125.542 120.500 0.147 0.000 2.295 2 R HA 0.763 5.100 4.340 -0.004 0.000 0.324 2 R C -1.170 175.242 176.300 0.188 0.000 0.968 2 R CA -0.474 55.765 56.100 0.232 0.000 0.837 2 R CB 1.538 31.935 30.300 0.161 0.000 1.133 2 R HN 0.619 nan 8.270 nan 0.000 0.450 3 I N 4.036 124.751 120.570 0.241 0.000 2.406 3 I HA 0.256 4.424 4.170 -0.004 0.000 0.290 3 I C -0.801 175.405 176.117 0.148 0.000 0.999 3 I CA -1.137 60.251 61.300 0.146 0.000 1.124 3 I CB 1.784 39.836 38.000 0.087 0.000 1.289 3 I HN 0.286 nan 8.210 nan 0.000 0.441 4 L N 8.238 129.512 121.223 0.084 0.000 2.264 4 L HA 0.537 4.874 4.340 -0.004 0.000 0.289 4 L C -0.674 176.185 176.870 -0.018 0.000 1.044 4 L CA -0.183 54.689 54.840 0.053 0.000 0.807 4 L CB 1.376 43.482 42.059 0.078 0.000 1.192 4 L HN 0.327 nan 8.230 nan 0.000 0.425 5 V N 4.958 124.810 119.914 -0.103 0.000 2.459 5 V HA 0.728 4.846 4.120 -0.004 0.000 0.295 5 V C 0.178 176.161 176.094 -0.184 0.000 1.029 5 V CA -0.236 61.956 62.300 -0.179 0.000 0.874 5 V CB 1.547 33.173 31.823 -0.328 0.000 0.985 5 V HN 0.932 nan 8.190 nan 0.000 0.438 6 T N 3.470 117.933 114.554 -0.151 0.000 2.654 6 T HA 0.692 5.039 4.350 -0.004 0.000 0.289 6 T C -1.277 173.336 174.700 -0.145 0.000 1.062 6 T CA -0.316 61.700 62.100 -0.140 0.000 1.041 6 T CB 1.940 70.774 68.868 -0.056 0.000 1.417 6 T HN 0.971 nan 8.240 nan 0.000 0.510 7 N N -0.023 118.605 118.700 -0.121 0.000 3.496 7 N HA 0.280 5.018 4.740 -0.004 0.000 0.331 7 N C -1.410 174.055 175.510 -0.075 0.000 1.532 7 N CA 0.030 53.022 53.050 -0.098 0.000 0.863 7 N CB 0.240 38.644 38.487 -0.138 0.000 1.927 7 N HN 0.629 nan 8.380 nan 0.000 0.529 8 D N -2.392 117.976 120.400 -0.053 0.000 2.538 8 D HA 0.205 4.842 4.640 -0.004 0.000 0.241 8 D C -0.607 175.691 176.300 -0.003 0.000 1.297 8 D CA 0.023 53.999 54.000 -0.039 0.000 0.804 8 D CB -0.084 40.681 40.800 -0.059 0.000 1.122 8 D HN 0.380 nan 8.370 nan 0.000 0.519 9 D N 0.819 121.218 120.400 -0.002 0.000 2.346 9 D HA 0.315 4.952 4.640 -0.004 0.000 0.206 9 D C 1.256 177.583 176.300 0.046 0.000 1.001 9 D CA 1.382 55.402 54.000 0.033 0.000 0.871 9 D CB 1.034 41.859 40.800 0.042 0.000 0.943 9 D HN 0.496 nan 8.370 nan 0.000 0.518 10 G N 0.652 109.454 108.800 0.003 0.000 2.497 10 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.686 10 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.686 10 G C 0.215 175.071 174.900 -0.073 0.000 1.288 10 G CA -0.424 44.680 45.100 0.008 0.000 0.899 10 G HN 0.080 nan 8.290 nan 0.000 0.608 11 I N -0.205 120.257 120.570 -0.180 0.000 2.916 11 I HA 0.153 4.320 4.170 -0.004 0.000 0.267 11 I C 1.600 177.607 176.117 -0.184 0.000 1.263 11 I CA 1.151 62.255 61.300 -0.327 0.000 1.471 11 I CB -0.210 37.392 38.000 -0.663 0.000 1.089 11 I HN 0.483 nan 8.210 nan 0.000 0.468 12 Y N -1.082 119.318 120.300 0.167 0.000 2.524 12 Y HA 0.338 4.886 4.550 -0.004 0.000 0.266 12 Y C 1.328 177.366 175.900 0.230 0.000 1.180 12 Y CA -0.310 57.941 58.100 0.251 0.000 1.244 12 Y CB -0.181 38.377 38.460 0.164 0.000 1.125 12 Y HN -0.023 nan 8.280 nan 0.000 0.524 13 S N 2.883 118.730 115.700 0.244 0.000 2.523 13 S HA 0.124 4.591 4.470 -0.004 0.000 0.275 13 S C -1.224 173.479 174.600 0.172 0.000 1.281 13 S CA -1.502 56.797 58.200 0.165 0.000 1.050 13 S CB 0.892 64.121 63.200 0.047 0.000 0.937 13 S HN 0.108 nan 8.310 nan 0.000 0.492 14 P HA 0.036 nan 4.420 nan 0.000 0.226 14 P C 1.407 178.550 177.300 -0.261 0.000 1.153 14 P CA 0.895 64.097 63.100 0.170 0.000 0.777 14 P CB -0.252 31.631 31.700 0.305 0.000 0.794 15 G N 0.816 109.417 108.800 -0.331 0.000 2.402 15 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.216 15 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.216 15 G C 1.491 176.071 174.900 -0.533 0.000 1.162 15 G CA 0.453 45.130 45.100 -0.705 0.000 0.777 15 G HN 0.237 nan 8.290 nan 0.000 0.539 16 L N -0.320 120.646 121.223 -0.428 0.000 1.989 16 L HA -0.014 4.324 4.340 -0.004 0.000 0.211 16 L C 2.534 178.975 176.870 -0.716 0.000 1.071 16 L CA 1.792 56.267 54.840 -0.608 0.000 0.749 16 L CB -0.608 40.975 42.059 -0.793 0.000 0.890 16 L HN 0.429 nan 8.230 nan 0.000 0.431 17 W N -0.829 120.339 121.300 -0.220 0.000 2.467 17 W HA 0.054 4.711 4.660 -0.004 0.000 0.275 17 W C 2.474 178.875 176.519 -0.196 0.000 1.239 17 W CA 0.794 58.037 57.345 -0.171 0.000 1.266 17 W CB -0.600 28.832 29.460 -0.046 0.000 1.112 17 W HN 0.260 nan 8.180 nan 0.000 0.576 18 A N 0.158 122.863 122.820 -0.190 0.000 1.929 18 A HA -0.125 4.192 4.320 -0.004 0.000 0.216 18 A C 1.912 179.364 177.584 -0.221 0.000 1.176 18 A CA 1.346 53.247 52.037 -0.226 0.000 0.628 18 A CB -0.799 17.831 19.000 -0.616 0.000 0.816 18 A HN 0.256 nan 8.150 nan 0.000 0.444 19 L N -0.236 120.783 121.223 -0.340 0.000 2.056 19 L HA 0.027 4.365 4.340 -0.004 0.000 0.207 19 L C 2.619 179.291 176.870 -0.330 0.000 1.078 19 L CA 2.039 56.664 54.840 -0.359 0.000 0.749 19 L CB -0.853 40.950 42.059 -0.426 0.000 0.901 19 L HN 0.324 nan 8.230 nan 0.000 0.433 20 A N -0.796 121.780 122.820 -0.406 0.000 1.877 20 A HA -0.233 4.084 4.320 -0.004 0.000 0.216 20 A C 2.324 179.661 177.584 -0.412 0.000 1.186 20 A CA 1.775 53.449 52.037 -0.606 0.000 0.620 20 A CB -0.770 17.657 19.000 -0.955 0.000 0.822 20 A HN 0.546 nan 8.150 nan 0.000 0.443 21 E N 0.338 120.496 120.200 -0.070 0.000 2.110 21 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 21 E C 2.182 178.843 176.600 0.101 0.000 0.988 21 E CA 1.302 57.827 56.400 0.208 0.000 0.804 21 E CB -0.314 29.519 29.700 0.222 0.000 0.745 21 E HN 0.470 nan 8.360 nan 0.000 0.458 22 A N 1.190 124.027 122.820 0.029 0.000 1.898 22 A HA -0.018 4.299 4.320 -0.004 0.000 0.216 22 A C 2.430 180.113 177.584 0.164 0.000 1.181 22 A CA 1.972 54.054 52.037 0.075 0.000 0.620 22 A CB -0.676 18.345 19.000 0.034 0.000 0.819 22 A HN 0.340 nan 8.150 nan 0.000 0.442 23 A N 0.441 123.304 122.820 0.072 0.000 1.969 23 A HA -0.059 4.258 4.320 -0.004 0.000 0.218 23 A C 2.404 180.102 177.584 0.190 0.000 1.169 23 A CA 2.061 54.193 52.037 0.158 0.000 0.635 23 A CB -0.958 18.023 19.000 -0.032 0.000 0.810 23 A HN 1.030 nan 8.150 nan 0.000 0.445 24 S N -0.462 115.300 115.700 0.104 0.000 2.440 24 S HA -0.199 4.269 4.470 -0.004 0.000 0.238 24 S C 1.509 176.137 174.600 0.046 0.000 1.010 24 S CA 1.300 59.576 58.200 0.126 0.000 0.972 24 S CB -0.396 62.967 63.200 0.272 0.000 0.774 24 S HN 0.579 nan 8.310 nan 0.000 0.501 25 Q N -0.094 119.682 119.800 -0.040 0.000 2.472 25 Q HA 0.196 4.534 4.340 -0.004 0.000 0.208 25 Q C 0.436 176.118 176.000 -0.529 0.000 0.958 25 Q CA 0.657 56.266 55.803 -0.323 0.000 0.932 25 Q CB -0.416 28.010 28.738 -0.520 0.000 1.007 25 Q HN 0.810 nan 8.270 nan 0.000 0.508 26 F N -1.229 118.737 119.950 0.027 0.000 2.746 26 F HA 0.447 4.971 4.527 -0.005 0.000 0.320 26 F C 1.109 176.936 175.800 0.045 0.000 1.097 26 F CA 0.056 58.079 58.000 0.037 0.000 1.195 26 F CB 1.301 40.329 39.000 0.046 0.000 1.056 26 F HN -0.018 nan 8.300 nan 0.000 0.562 27 G N -0.124 108.783 108.800 0.178 0.000 2.321 27 G HA2 0.332 4.289 3.960 -0.004 0.000 0.296 27 G HA3 0.332 4.289 3.960 -0.004 0.000 0.296 27 G C -1.759 173.196 174.900 0.092 0.000 1.287 27 G CA -0.987 44.195 45.100 0.136 0.000 0.846 27 G HN -0.147 nan 8.290 nan 0.000 0.508 28 E N -0.276 119.983 120.200 0.098 0.000 2.223 28 E HA 0.483 4.831 4.350 -0.004 0.000 0.282 28 E C -0.012 176.514 176.600 -0.123 0.000 1.046 28 E CA -0.188 56.207 56.400 -0.009 0.000 0.857 28 E CB 1.766 31.529 29.700 0.106 0.000 1.055 28 E HN 0.380 nan 8.360 nan 0.000 0.409 29 V N 4.825 124.553 119.914 -0.311 0.000 2.427 29 V HA 0.437 4.554 4.120 -0.004 0.000 0.286 29 V C -0.657 174.987 176.094 -0.750 0.000 1.034 29 V CA -0.544 61.544 62.300 -0.354 0.000 0.893 29 V CB 0.259 31.888 31.823 -0.323 0.000 0.982 29 V HN 0.490 nan 8.190 nan 0.000 0.452 30 F N 3.058 122.816 119.950 -0.319 0.000 2.551 30 F HA 0.714 5.239 4.527 -0.003 0.000 0.316 30 F C -0.152 175.335 175.800 -0.521 0.000 1.089 30 F CA -0.972 56.644 58.000 -0.640 0.000 0.915 30 F CB 1.982 40.222 39.000 -1.267 0.000 1.186 30 F HN 0.143 nan 8.300 nan 0.000 0.456 31 V N 1.984 121.748 119.914 -0.250 0.000 2.555 31 V HA 0.871 4.988 4.120 -0.004 0.000 0.302 31 V C -0.566 175.613 176.094 0.142 0.000 1.038 31 V CA -0.894 61.336 62.300 -0.116 0.000 0.887 31 V CB 1.651 33.350 31.823 -0.206 0.000 0.991 31 V HN 0.915 nan 8.190 nan 0.000 0.434 32 A N 3.519 126.399 122.820 0.100 0.000 2.679 32 A HA 0.861 5.179 4.320 -0.004 0.000 0.288 32 A C -0.319 177.286 177.584 0.036 0.000 1.160 32 A CA -0.037 52.109 52.037 0.181 0.000 0.763 32 A CB 0.881 20.022 19.000 0.235 0.000 1.270 32 A HN 1.288 nan 8.150 nan 0.000 0.417 33 A N 3.838 126.651 122.820 -0.012 0.000 2.340 33 A HA 0.978 5.295 4.320 -0.004 0.000 0.331 33 A C -2.740 174.827 177.584 -0.029 0.000 1.140 33 A CA -2.035 49.956 52.037 -0.077 0.000 0.801 33 A CB 0.840 19.725 19.000 -0.190 0.000 1.234 33 A HN 0.511 nan 8.150 nan 0.000 0.469 34 P HA 0.010 nan 4.420 nan 0.000 0.269 34 P C -0.955 176.360 177.300 0.025 0.000 1.215 34 P CA 0.033 63.143 63.100 0.017 0.000 0.780 34 P CB 0.641 32.349 31.700 0.014 0.000 0.898 35 D N 1.759 122.200 120.400 0.069 0.000 2.428 35 D HA 0.152 4.790 4.640 -0.004 0.000 0.221 35 D C -0.404 175.963 176.300 0.112 0.000 1.123 35 D CA -0.006 54.053 54.000 0.098 0.000 0.869 35 D CB 0.294 41.181 40.800 0.145 0.000 1.032 35 D HN 0.157 nan 8.370 nan 0.000 0.506 44 A N 1.253 124.156 122.820 0.138 0.000 2.517 44 A HA 0.719 5.036 4.320 -0.004 0.000 0.280 44 A C 0.207 177.815 177.584 0.039 0.000 1.353 44 A CA -0.992 51.088 52.037 0.072 0.000 0.907 44 A CB 0.526 19.544 19.000 0.030 0.000 1.495 44 A HN 0.475 nan 8.150 nan 0.000 0.506 45 I N 1.224 121.800 120.570 0.010 0.000 2.533 45 I HA 0.063 4.231 4.170 -0.004 0.000 0.284 45 I C 0.141 176.247 176.117 -0.017 0.000 1.109 45 I CA 0.204 61.510 61.300 0.010 0.000 1.412 45 I CB 0.670 38.687 38.000 0.028 0.000 1.396 45 I HN 0.457 nan 8.210 nan 0.000 0.543 46 T N 7.821 122.352 114.554 -0.037 0.000 2.784 46 T HA 0.222 4.570 4.350 -0.004 0.000 0.291 46 T C 1.202 175.828 174.700 -0.124 0.000 0.942 46 T CA 0.296 62.325 62.100 -0.118 0.000 1.161 46 T CB 0.480 69.254 68.868 -0.156 0.000 0.885 46 T HN 0.415 nan 8.240 nan 0.000 0.534 47 I N 1.760 122.250 120.570 -0.133 0.000 4.244 47 I HA 0.147 4.315 4.170 -0.004 0.000 0.318 47 I C 2.493 178.548 176.117 -0.103 0.000 1.282 47 I CA -0.060 61.186 61.300 -0.090 0.000 1.276 47 I CB -0.235 37.735 38.000 -0.049 0.000 1.183 47 I HN 0.642 nan 8.210 nan 0.000 0.431 48 A N 1.311 124.039 122.820 -0.152 0.000 1.948 48 A HA -0.185 4.132 4.320 -0.004 0.000 0.220 48 A C 0.881 178.448 177.584 -0.029 0.000 1.177 48 A CA 2.013 53.991 52.037 -0.099 0.000 0.636 48 A CB -0.823 18.116 19.000 -0.101 0.000 0.815 48 A HN 0.715 nan 8.150 nan 0.000 0.449 49 H N -3.867 115.207 119.070 0.007 0.000 2.966 49 H HA 0.702 5.255 4.556 -0.004 0.000 0.330 49 H C -3.198 172.129 175.328 -0.002 0.000 1.292 49 H CA -2.062 53.988 56.048 0.004 0.000 1.127 49 H CB -0.031 29.737 29.762 0.011 0.000 1.863 49 H HN 0.010 nan 8.280 nan 0.000 0.543 50 P HA 0.302 nan 4.420 nan 0.000 0.277 50 P C -0.772 176.651 177.300 0.205 0.000 1.271 50 P CA -0.551 62.635 63.100 0.142 0.000 0.795 50 P CB 1.441 33.181 31.700 0.068 0.000 1.101 51 V N 1.436 121.398 119.914 0.081 0.000 2.604 51 V HA 0.385 4.503 4.120 -0.004 0.000 0.305 51 V C 0.490 176.578 176.094 -0.010 0.000 1.043 51 V CA -0.857 61.482 62.300 0.066 0.000 0.888 51 V CB 1.811 33.655 31.823 0.035 0.000 0.995 51 V HN 0.490 nan 8.190 nan 0.000 0.429 52 R N 2.576 123.068 120.500 -0.014 0.000 2.457 52 R HA 0.884 5.221 4.340 -0.004 0.000 0.284 52 R C -0.331 175.814 176.300 -0.258 0.000 1.024 52 R CA -0.373 55.639 56.100 -0.148 0.000 1.025 52 R CB 1.704 32.002 30.300 -0.003 0.000 1.063 52 R HN 0.878 nan 8.270 nan 0.000 0.493 53 A N 2.239 124.710 122.820 -0.582 0.000 2.547 53 A HA 0.688 5.006 4.320 -0.004 0.000 0.297 53 A C -1.833 175.411 177.584 -0.568 0.000 1.056 53 A CA -0.716 51.117 52.037 -0.340 0.000 0.688 53 A CB 1.332 20.304 19.000 -0.047 0.000 1.282 53 A HN 0.622 nan 8.150 nan 0.000 0.400 54 Y N 0.152 120.625 120.300 0.287 0.000 2.524 54 Y HA 0.562 5.110 4.550 -0.003 0.000 0.347 54 Y C -2.632 173.177 175.900 -0.150 0.000 1.005 54 Y CA -2.491 55.685 58.100 0.127 0.000 1.025 54 Y CB 1.821 40.340 38.460 0.099 0.000 1.275 54 Y HN 0.431 nan 8.280 nan 0.000 0.460 55 P HA 0.056 nan 4.420 nan 0.000 0.266 55 P C -1.074 176.185 177.300 -0.068 0.000 1.195 55 P CA 0.511 63.283 63.100 -0.546 0.000 0.768 55 P CB 0.329 31.827 31.700 -0.338 0.000 0.838 56 H N 2.329 121.345 119.070 -0.089 0.000 2.771 56 H HA 0.442 4.995 4.556 -0.004 0.000 0.361 56 H C -2.549 172.811 175.328 0.053 0.000 1.108 56 H CA -2.069 53.994 56.048 0.025 0.000 1.201 56 H CB 1.529 31.333 29.762 0.070 0.000 1.681 56 H HN 0.264 nan 8.280 nan 0.000 0.534 57 P HA 0.131 nan 4.420 nan 0.000 0.279 57 P C -0.696 176.554 177.300 -0.084 0.000 1.239 57 P CA -0.556 62.495 63.100 -0.082 0.000 0.789 57 P CB 1.318 32.931 31.700 -0.145 0.000 0.933 58 S N 3.264 118.864 115.700 -0.167 0.000 2.580 58 S HA 0.347 4.814 4.470 -0.004 0.000 0.274 58 S C -1.889 172.387 174.600 -0.540 0.000 1.329 58 S CA -1.146 56.689 58.200 -0.607 0.000 1.036 58 S CB -0.609 62.318 63.200 -0.456 0.000 0.919 58 S HN 0.410 nan 8.310 nan 0.000 0.515 59 P HA 0.071 nan 4.420 nan 0.000 0.266 59 P C -0.338 176.808 177.300 -0.256 0.000 1.193 59 P CA -0.382 62.449 63.100 -0.448 0.000 0.770 59 P CB 0.145 31.524 31.700 -0.536 0.000 0.836 64 H N 2.244 120.940 119.070 -0.623 0.000 2.473 64 H HA 0.607 5.161 4.556 -0.004 0.000 0.327 64 H C -1.351 173.569 175.328 -0.680 0.000 1.105 64 H CA -0.098 55.646 56.048 -0.506 0.000 1.280 64 H CB 0.650 30.255 29.762 -0.263 0.000 1.450 64 H HN 0.230 nan 8.280 nan 0.000 0.492 65 F N 4.177 123.672 119.950 -0.759 0.000 2.556 65 F HA 0.329 4.853 4.527 -0.005 0.000 0.314 65 F C -2.153 173.354 175.800 -0.489 0.000 1.106 65 F CA -2.550 55.174 58.000 -0.460 0.000 0.911 65 F CB 1.666 40.597 39.000 -0.115 0.000 1.190 65 F HN 0.450 nan 8.300 nan 0.000 0.448 66 P HA 0.378 nan 4.420 nan 0.000 0.267 66 P C -1.108 176.342 177.300 0.250 0.000 1.205 66 P CA 0.067 63.283 63.100 0.193 0.000 0.765 66 P CB 0.790 32.710 31.700 0.367 0.000 0.828 67 A N 3.185 126.229 122.820 0.373 0.000 2.572 67 A HA 0.738 5.056 4.320 -0.004 0.000 0.295 67 A C -1.879 175.972 177.584 0.444 0.000 1.072 67 A CA -0.439 51.867 52.037 0.448 0.000 0.691 67 A CB 1.156 20.433 19.000 0.463 0.000 1.291 67 A HN 0.429 nan 8.150 nan 0.000 0.404 68 Y N -0.087 120.421 120.300 0.347 0.000 2.477 68 Y HA 0.637 5.185 4.550 -0.003 0.000 0.347 68 Y C 0.315 176.317 175.900 0.171 0.000 0.981 68 Y CA -0.492 57.770 58.100 0.269 0.000 1.033 68 Y CB 2.297 40.887 38.460 0.217 0.000 1.245 68 Y HN 0.785 nan 8.280 nan 0.000 0.455 69 R N 2.601 123.273 120.500 0.288 0.000 2.229 69 R HA 0.672 5.010 4.340 -0.004 0.000 0.332 69 R C -1.981 174.451 176.300 0.219 0.000 0.989 69 R CA -0.468 55.725 56.100 0.155 0.000 0.842 69 R CB 0.662 31.041 30.300 0.131 0.000 1.119 69 R HN 0.508 nan 8.270 nan 0.000 0.456 70 V N 5.702 125.703 119.914 0.145 0.000 2.398 70 V HA 0.374 4.491 4.120 -0.004 0.000 0.286 70 V C 0.493 176.656 176.094 0.116 0.000 1.026 70 V CA -0.834 61.537 62.300 0.118 0.000 0.868 70 V CB 1.521 33.392 31.823 0.081 0.000 0.982 70 V HN 0.769 nan 8.190 nan 0.000 0.443 71 R N 3.674 124.252 120.500 0.130 0.000 4.138 71 R HA 0.528 4.865 4.340 -0.004 0.000 0.206 71 R C 0.505 176.874 176.300 0.116 0.000 1.667 71 R CA 0.038 56.222 56.100 0.140 0.000 1.481 71 R CB 0.344 30.752 30.300 0.179 0.000 1.388 71 R HN 0.938 nan 8.270 nan 0.000 0.776 72 G N -0.224 108.634 108.800 0.097 0.000 2.634 72 G HA2 0.160 4.117 3.960 -0.004 0.000 0.309 72 G HA3 0.160 4.117 3.960 -0.004 0.000 0.309 72 G C -0.491 174.451 174.900 0.070 0.000 1.299 72 G CA -0.610 44.543 45.100 0.089 0.000 0.798 72 G HN 0.189 nan 8.290 nan 0.000 0.490 73 T N -1.306 113.285 114.554 0.062 0.000 2.788 73 T HA 0.453 4.800 4.350 -0.004 0.000 0.287 73 T C -1.666 173.037 174.700 0.004 0.000 1.007 73 T CA -0.900 61.227 62.100 0.046 0.000 1.005 73 T CB 1.771 70.686 68.868 0.077 0.000 1.012 73 T HN 0.100 nan 8.240 nan 0.000 0.530 74 P HA 0.043 nan 4.420 nan 0.000 0.220 74 P C 1.499 178.783 177.300 -0.028 0.000 1.148 74 P CA 1.175 64.237 63.100 -0.063 0.000 0.803 74 P CB -0.262 31.354 31.700 -0.140 0.000 0.782 75 A N -0.244 122.562 122.820 -0.023 0.000 1.929 75 A HA -0.176 4.141 4.320 -0.004 0.000 0.216 75 A C 1.932 179.546 177.584 0.050 0.000 1.176 75 A CA 1.679 53.721 52.037 0.008 0.000 0.628 75 A CB -1.192 17.809 19.000 0.002 0.000 0.816 75 A HN 0.073 nan 8.150 nan 0.000 0.444 76 D N -0.247 120.177 120.400 0.041 0.000 2.144 76 D HA -0.122 4.516 4.640 -0.004 0.000 0.199 76 D C 1.993 178.322 176.300 0.048 0.000 0.984 76 D CA 1.336 55.364 54.000 0.046 0.000 0.834 76 D CB -0.593 40.228 40.800 0.035 0.000 0.955 76 D HN 0.452 nan 8.370 nan 0.000 0.465 77 C N 0.317 119.643 119.300 0.043 0.000 2.413 77 C HA -0.077 4.381 4.460 -0.004 0.000 0.277 77 C C 2.940 177.972 174.990 0.070 0.000 1.265 77 C CA 0.182 59.229 59.018 0.049 0.000 1.752 77 C CB -0.830 26.931 27.740 0.034 0.000 1.998 77 C HN 0.172 nan 8.230 nan 0.000 0.489 78 V N 1.237 121.205 119.914 0.090 0.000 2.358 78 V HA -0.159 3.959 4.120 -0.004 0.000 0.246 78 V C 2.692 178.884 176.094 0.163 0.000 1.047 78 V CA 2.160 64.543 62.300 0.139 0.000 1.035 78 V CB -1.183 30.744 31.823 0.174 0.000 0.658 78 V HN 0.589 nan 8.190 nan 0.000 0.452 79 A N -0.408 122.532 122.820 0.200 0.000 1.930 79 A HA -0.142 4.175 4.320 -0.004 0.000 0.217 79 A C 2.138 179.705 177.584 -0.028 0.000 1.175 79 A CA 1.815 53.922 52.037 0.117 0.000 0.627 79 A CB -0.470 18.647 19.000 0.195 0.000 0.815 79 A HN 0.443 nan 8.150 nan 0.000 0.443 80 L N -0.123 121.091 121.223 -0.015 0.000 2.072 80 L HA 0.051 4.388 4.340 -0.004 0.000 0.205 80 L C 2.429 179.236 176.870 -0.105 0.000 1.079 80 L CA 2.022 56.818 54.840 -0.074 0.000 0.752 80 L CB -0.799 41.213 42.059 -0.078 0.000 0.906 80 L HN 0.307 nan 8.230 nan 0.000 0.436 81 G N -0.611 108.175 108.800 -0.023 0.000 2.422 81 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.218 81 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.218 81 G C 1.478 176.372 174.900 -0.010 0.000 1.146 81 G CA 0.927 46.065 45.100 0.062 0.000 0.769 81 G HN 0.327 nan 8.290 nan 0.000 0.547 82 L N 0.060 121.248 121.223 -0.057 0.000 2.131 82 L HA 0.005 4.342 4.340 -0.004 0.000 0.210 82 L C 2.391 179.165 176.870 -0.161 0.000 1.092 82 L CA 1.800 56.564 54.840 -0.128 0.000 0.759 82 L CB -0.867 41.047 42.059 -0.242 0.000 0.903 82 L HN 0.433 nan 8.230 nan 0.000 0.435 83 H N -0.963 117.952 119.070 -0.258 0.000 2.307 83 H HA -0.043 4.509 4.556 -0.005 0.000 0.303 83 H C 2.105 177.224 175.328 -0.348 0.000 1.073 83 H CA 1.613 57.498 56.048 -0.271 0.000 1.338 83 H CB -0.013 29.597 29.762 -0.253 0.000 1.389 83 H HN 0.193 nan 8.280 nan 0.000 0.503 84 L N -1.042 119.852 121.223 -0.547 0.000 2.093 84 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 84 L C 0.998 177.292 176.870 -0.959 0.000 1.085 84 L CA 0.980 55.268 54.840 -0.920 0.000 0.755 84 L CB -0.095 41.126 42.059 -1.397 0.000 0.904 84 L HN 0.266 nan 8.230 nan 0.000 0.435 85 F N -0.673 119.086 119.950 -0.318 0.000 2.688 85 F HA 0.342 4.866 4.527 -0.004 0.000 0.310 85 F C 1.487 177.006 175.800 -0.469 0.000 1.098 85 F CA -0.927 56.786 58.000 -0.479 0.000 1.228 85 F CB -0.689 37.907 39.000 -0.673 0.000 1.042 85 F HN -0.159 nan 8.300 nan 0.000 0.557 86 G N 2.831 111.499 108.800 -0.220 0.000 2.562 86 G HA2 0.277 4.235 3.960 -0.004 0.000 0.233 86 G HA3 0.277 4.235 3.960 -0.004 0.000 0.233 86 G C -2.138 172.661 174.900 -0.168 0.000 1.266 86 G CA -0.570 44.420 45.100 -0.184 0.000 0.852 86 G HN -0.019 nan 8.290 nan 0.000 0.581 87 P HA 0.388 nan 4.420 nan 0.000 0.284 87 P C -0.703 176.542 177.300 -0.091 0.000 1.253 87 P CA -0.394 62.645 63.100 -0.100 0.000 0.800 87 P CB 1.797 33.456 31.700 -0.068 0.000 0.961 88 V N 2.486 122.356 119.914 -0.073 0.000 2.667 88 V HA 0.236 4.354 4.120 -0.004 0.000 0.308 88 V C 0.755 176.839 176.094 -0.017 0.000 1.048 88 V CA -0.252 62.026 62.300 -0.037 0.000 0.928 88 V CB 1.908 33.717 31.823 -0.024 0.000 1.004 88 V HN 0.560 nan 8.190 nan 0.000 0.444 89 D N 1.522 121.927 120.400 0.010 0.000 2.463 89 D HA 0.201 4.839 4.640 -0.004 0.000 0.237 89 D C -0.050 176.241 176.300 -0.016 0.000 1.013 89 D CA 0.576 54.577 54.000 0.001 0.000 0.910 89 D CB 1.345 42.162 40.800 0.028 0.000 1.080 89 D HN 0.296 nan 8.370 nan 0.000 0.498 90 L N 1.079 122.309 121.223 0.012 0.000 2.408 90 L HA 0.416 4.754 4.340 -0.004 0.000 0.268 90 L C -1.490 175.397 176.870 0.028 0.000 0.986 90 L CA -0.726 54.114 54.840 0.000 0.000 0.820 90 L CB 2.502 44.588 42.059 0.045 0.000 1.303 90 L HN -0.344 nan 8.230 nan 0.000 0.411 91 V N 5.979 125.907 119.914 0.023 0.000 2.409 91 V HA 0.517 4.634 4.120 -0.004 0.000 0.291 91 V C -0.366 175.782 176.094 0.089 0.000 1.020 91 V CA -0.441 61.890 62.300 0.052 0.000 0.848 91 V CB 1.494 33.352 31.823 0.057 0.000 0.990 91 V HN 0.594 nan 8.190 nan 0.000 0.430 92 L N 3.742 125.015 121.223 0.084 0.000 2.341 92 L HA 0.652 4.990 4.340 -0.004 0.000 0.278 92 L C -0.083 176.839 176.870 0.087 0.000 1.005 92 L CA -0.255 54.676 54.840 0.152 0.000 0.818 92 L CB 2.101 44.202 42.059 0.071 0.000 1.259 92 L HN 0.610 nan 8.230 nan 0.000 0.418 93 S N 1.414 117.220 115.700 0.175 0.000 2.502 93 S HA 0.933 5.400 4.470 -0.004 0.000 0.304 93 S C -0.090 174.594 174.600 0.141 0.000 1.097 93 S CA 0.319 58.572 58.200 0.088 0.000 1.045 93 S CB 1.499 64.735 63.200 0.059 0.000 1.019 93 S HN 1.016 nan 8.310 nan 0.000 0.481 94 G N 2.101 110.907 108.800 0.010 0.000 2.270 94 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.268 94 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.268 94 G C -1.372 173.444 174.900 -0.141 0.000 1.312 94 G CA -0.369 44.736 45.100 0.009 0.000 1.050 94 G HN 1.009 nan 8.290 nan 0.000 0.474 95 V N 1.828 121.647 119.914 -0.159 0.000 2.405 95 V HA 0.336 4.454 4.120 -0.004 0.000 0.264 95 V C 0.907 177.038 176.094 0.063 0.000 1.048 95 V CA -0.112 62.195 62.300 0.012 0.000 0.966 95 V CB 0.615 32.456 31.823 0.030 0.000 1.015 95 V HN 0.769 nan 8.190 nan 0.000 0.477 96 N N 4.742 123.501 118.700 0.099 0.000 2.454 96 N HA 0.072 4.809 4.740 -0.004 0.000 0.254 96 N C -0.426 175.162 175.510 0.130 0.000 1.228 96 N CA 0.116 53.219 53.050 0.089 0.000 0.900 96 N CB 0.438 38.970 38.487 0.075 0.000 1.089 96 N HN 0.616 nan 8.380 nan 0.000 0.449 97 L N 3.064 124.360 121.223 0.122 0.000 2.328 97 L HA 0.529 4.866 4.340 -0.004 0.000 0.280 97 L C 0.780 177.706 176.870 0.093 0.000 1.111 97 L CA -0.432 54.489 54.840 0.134 0.000 0.909 97 L CB -0.181 41.962 42.059 0.141 0.000 1.277 97 L HN 0.800 nan 8.230 nan 0.000 0.433 98 G N 0.969 109.818 108.800 0.081 0.000 2.348 98 G HA2 0.021 3.978 3.960 -0.004 0.000 0.606 98 G HA3 0.021 3.978 3.960 -0.004 0.000 0.606 98 G C -0.613 174.317 174.900 0.050 0.000 1.466 98 G CA -0.420 44.716 45.100 0.060 0.000 0.950 98 G HN 0.517 nan 8.290 nan 0.000 0.657 99 S N 0.270 115.990 115.700 0.033 0.000 2.624 99 S HA 0.658 5.126 4.470 -0.004 0.000 0.263 99 S C 0.237 174.841 174.600 0.008 0.000 1.287 99 S CA -0.299 57.911 58.200 0.017 0.000 0.990 99 S CB 1.501 64.704 63.200 0.004 0.000 0.950 99 S HN 0.753 nan 8.310 nan 0.000 0.561 100 N N 0.985 119.679 118.700 -0.010 0.000 2.673 100 N HA 0.338 5.076 4.740 -0.004 0.000 0.265 100 N C -1.600 173.881 175.510 -0.048 0.000 1.709 100 N CA -0.109 52.924 53.050 -0.027 0.000 0.792 100 N CB 0.522 39.003 38.487 -0.010 0.000 1.286 100 N HN 0.562 nan 8.380 nan 0.000 0.506 101 L N -0.551 120.634 121.223 -0.063 0.000 2.331 101 L HA 0.655 4.992 4.340 -0.004 0.000 0.275 101 L C 1.552 178.374 176.870 -0.080 0.000 1.022 101 L CA -0.343 54.467 54.840 -0.050 0.000 0.812 101 L CB 1.540 43.587 42.059 -0.020 0.000 1.257 101 L HN 0.385 nan 8.230 nan 0.000 0.435 102 G N 1.541 110.330 108.800 -0.018 0.000 2.660 102 G HA2 -0.466 3.492 3.960 -0.004 0.000 0.321 102 G HA3 -0.466 3.492 3.960 -0.004 0.000 0.321 102 G C 0.790 175.696 174.900 0.009 0.000 1.246 102 G CA 1.239 46.356 45.100 0.028 0.000 1.000 102 G HN 1.111 nan 8.290 nan 0.000 0.550 103 H N 0.797 119.917 119.070 0.084 0.000 2.489 103 H HA 0.227 4.780 4.556 -0.004 0.000 0.293 103 H C 2.159 177.504 175.328 0.028 0.000 1.066 103 H CA 1.877 57.955 56.048 0.051 0.000 1.305 103 H CB -0.369 29.387 29.762 -0.011 0.000 1.386 103 H HN 0.711 nan 8.280 nan 0.000 0.551 104 E N 0.895 120.701 120.200 -0.658 0.000 2.153 104 E HA -0.105 4.242 4.350 -0.004 0.000 0.194 104 E C 2.011 178.560 176.600 -0.086 0.000 0.988 104 E CA 1.171 57.364 56.400 -0.344 0.000 0.811 104 E CB -0.104 29.417 29.700 -0.299 0.000 0.746 104 E HN 0.589 nan 8.360 nan 0.000 0.466 105 I N 0.695 121.226 120.570 -0.065 0.000 2.185 105 I HA -0.306 3.861 4.170 -0.004 0.000 0.246 105 I C 2.378 178.493 176.117 -0.003 0.000 1.088 105 I CA 1.080 62.363 61.300 -0.027 0.000 1.347 105 I CB -0.427 37.548 38.000 -0.041 0.000 1.041 105 I HN 0.372 nan 8.210 nan 0.000 0.415 106 W N 1.979 123.154 121.300 -0.209 0.000 2.318 106 W HA -0.218 4.439 4.660 -0.004 0.000 0.313 106 W C 1.821 178.197 176.519 -0.239 0.000 1.221 106 W CA 1.735 58.901 57.345 -0.298 0.000 1.266 106 W CB -0.419 28.726 29.460 -0.527 0.000 1.150 106 W HN 0.325 nan 8.180 nan 0.000 0.496 107 H N -0.809 118.455 119.070 0.324 0.000 2.550 107 H HA 0.161 4.714 4.556 -0.004 0.000 0.304 107 H C 0.067 175.524 175.328 0.214 0.000 1.086 107 H CA 0.069 56.250 56.048 0.222 0.000 1.089 107 H CB -0.239 29.610 29.762 0.145 0.000 1.528 107 H HN -0.209 nan 8.280 nan 0.000 0.539 108 S N 0.274 116.122 115.700 0.247 0.000 2.475 108 S HA 0.348 4.816 4.470 -0.004 0.000 0.281 108 S C 1.541 176.233 174.600 0.153 0.000 1.198 108 S CA -0.289 58.020 58.200 0.182 0.000 1.063 108 S CB 1.115 64.358 63.200 0.072 0.000 0.972 108 S HN 0.503 nan 8.310 nan 0.000 0.486 109 G N 3.354 112.181 108.800 0.045 0.000 2.408 109 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.217 109 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.217 109 G C 1.259 176.036 174.900 -0.204 0.000 1.150 109 G CA 1.162 46.014 45.100 -0.414 0.000 0.776 109 G HN 0.716 nan 8.290 nan 0.000 0.542 110 T N 1.004 115.515 114.554 -0.073 0.000 2.684 110 T HA -0.136 4.212 4.350 -0.004 0.000 0.267 110 T C 2.535 177.218 174.700 -0.027 0.000 1.036 110 T CA 1.400 63.479 62.100 -0.034 0.000 1.148 110 T CB -0.299 68.574 68.868 0.008 0.000 0.863 110 T HN 0.063 nan 8.240 nan 0.000 0.436 111 V N 1.636 121.537 119.914 -0.023 0.000 2.358 111 V HA -0.121 3.997 4.120 -0.004 0.000 0.246 111 V C 2.895 178.964 176.094 -0.041 0.000 1.047 111 V CA 1.466 63.747 62.300 -0.031 0.000 1.035 111 V CB -1.263 30.537 31.823 -0.038 0.000 0.658 111 V HN 0.527 nan 8.190 nan 0.000 0.452 112 A N 0.319 123.116 122.820 -0.039 0.000 1.917 112 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 112 A C 2.459 180.010 177.584 -0.054 0.000 1.182 112 A CA 2.469 54.484 52.037 -0.037 0.000 0.633 112 A CB -0.903 18.079 19.000 -0.030 0.000 0.819 112 A HN 0.592 nan 8.150 nan 0.000 0.448 113 A N -0.224 122.557 122.820 -0.065 0.000 1.865 113 A HA 0.085 4.403 4.320 -0.004 0.000 0.217 113 A C 2.565 180.145 177.584 -0.007 0.000 1.191 113 A CA 2.534 54.550 52.037 -0.034 0.000 0.623 113 A CB -1.198 17.783 19.000 -0.032 0.000 0.826 113 A HN 1.201 nan 8.150 nan 0.000 0.444 114 A N -0.215 122.606 122.820 0.001 0.000 1.883 114 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 114 A C 2.147 179.739 177.584 0.014 0.000 1.186 114 A CA 2.233 54.283 52.037 0.022 0.000 0.624 114 A CB -0.526 18.488 19.000 0.023 0.000 0.822 114 A HN 0.609 nan 8.150 nan 0.000 0.444 115 K N -0.907 119.477 120.400 -0.026 0.000 2.063 115 K HA -0.272 4.045 4.320 -0.004 0.000 0.208 115 K C 2.266 178.841 176.600 -0.042 0.000 1.048 115 K CA 1.868 58.131 56.287 -0.040 0.000 0.928 115 K CB -0.184 32.264 32.500 -0.086 0.000 0.713 115 K HN 0.384 nan 8.250 nan 0.000 0.442 116 Q N 0.316 120.061 119.800 -0.090 0.000 2.096 116 Q HA -0.095 4.242 4.340 -0.004 0.000 0.204 116 Q C 1.883 177.750 176.000 -0.222 0.000 0.982 116 Q CA 2.258 57.930 55.803 -0.218 0.000 0.850 116 Q CB -0.841 27.805 28.738 -0.154 0.000 0.901 116 Q HN 0.466 nan 8.270 nan 0.000 0.422 117 G N -1.031 107.764 108.800 -0.008 0.000 2.418 117 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.217 117 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.217 117 G C 1.335 176.272 174.900 0.062 0.000 1.158 117 G CA 0.817 45.976 45.100 0.098 0.000 0.771 117 G HN 0.508 nan 8.290 nan 0.000 0.545 118 Y N 0.918 121.169 120.300 -0.082 0.000 2.242 118 Y HA 0.067 4.615 4.550 -0.003 0.000 0.291 118 Y C 2.510 178.353 175.900 -0.094 0.000 1.137 118 Y CA 1.032 59.078 58.100 -0.091 0.000 1.181 118 Y CB -0.053 38.349 38.460 -0.097 0.000 0.989 118 Y HN 0.086 nan 8.280 nan 0.000 0.527 119 L N -1.267 119.933 121.223 -0.039 0.000 2.275 119 L HA -0.187 4.150 4.340 -0.004 0.000 0.215 119 L C 1.171 177.942 176.870 -0.165 0.000 1.119 119 L CA 0.673 55.422 54.840 -0.152 0.000 0.790 119 L CB -0.417 41.479 42.059 -0.271 0.000 0.919 119 L HN 0.191 nan 8.230 nan 0.000 0.443 120 F N -0.064 119.838 119.950 -0.078 0.000 2.773 120 F HA 0.234 4.759 4.527 -0.004 0.000 0.304 120 F C 1.744 177.464 175.800 -0.134 0.000 1.129 120 F CA 0.249 58.197 58.000 -0.087 0.000 1.378 120 F CB -0.440 38.523 39.000 -0.062 0.000 1.095 120 F HN 0.142 nan 8.300 nan 0.000 0.565 121 G N 0.389 109.149 108.800 -0.067 0.000 2.141 121 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.242 121 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.242 121 G C 0.139 174.919 174.900 -0.199 0.000 0.982 121 G CA 0.113 45.104 45.100 -0.182 0.000 0.662 121 G HN 0.295 nan 8.290 nan 0.000 0.527 122 L N 0.052 121.174 121.223 -0.168 0.000 2.335 122 L HA 0.755 5.093 4.340 -0.004 0.000 0.268 122 L C 0.808 177.541 176.870 -0.229 0.000 1.016 122 L CA -1.057 53.691 54.840 -0.152 0.000 0.805 122 L CB 1.543 43.567 42.059 -0.058 0.000 1.311 122 L HN 0.078 nan 8.230 nan 0.000 0.456 123 S N -0.109 115.411 115.700 -0.299 0.000 2.586 123 S HA 0.764 5.231 4.470 -0.004 0.000 0.274 123 S C -0.324 174.009 174.600 -0.446 0.000 1.281 123 S CA -0.507 57.319 58.200 -0.624 0.000 1.035 123 S CB 1.552 64.050 63.200 -1.169 0.000 0.962 123 S HN 0.666 nan 8.310 nan 0.000 0.512 124 A N 1.168 123.763 122.820 -0.374 0.000 2.606 124 A HA 0.922 5.240 4.320 -0.004 0.000 0.293 124 A C -1.342 176.348 177.584 0.177 0.000 1.082 124 A CA -0.590 51.431 52.037 -0.027 0.000 0.685 124 A CB 1.381 20.408 19.000 0.046 0.000 1.284 124 A HN 1.225 nan 8.150 nan 0.000 0.408 125 A N -0.275 122.674 122.820 0.216 0.000 2.566 125 A HA 0.903 5.220 4.320 -0.004 0.000 0.297 125 A C -0.430 177.204 177.584 0.083 0.000 1.059 125 A CA 0.143 52.264 52.037 0.140 0.000 0.691 125 A CB 1.049 20.155 19.000 0.178 0.000 1.282 125 A HN 2.536 nan 8.150 nan 0.000 0.401 126 A N 0.810 123.554 122.820 -0.126 0.000 2.320 126 A HA 0.947 5.265 4.320 -0.004 0.000 0.334 126 A C -1.220 176.206 177.584 -0.264 0.000 1.147 126 A CA -0.366 51.657 52.037 -0.023 0.000 0.820 126 A CB 0.505 19.486 19.000 -0.032 0.000 1.218 126 A HN 0.968 nan 8.150 nan 0.000 0.482 127 F N 0.270 120.231 119.950 0.019 0.000 2.569 127 F HA 0.667 5.191 4.527 -0.005 0.000 0.312 127 F C 0.343 176.161 175.800 0.030 0.000 1.109 127 F CA -0.207 57.811 58.000 0.030 0.000 0.919 127 F CB 2.704 41.726 39.000 0.037 0.000 1.211 127 F HN 0.499 nan 8.300 nan 0.000 0.446 128 S N 0.838 116.652 115.700 0.189 0.000 2.579 128 S HA 0.805 5.273 4.470 -0.004 0.000 0.272 128 S C -1.315 173.360 174.600 0.126 0.000 1.141 128 S CA -0.960 57.322 58.200 0.136 0.000 0.843 128 S CB 2.360 65.602 63.200 0.070 0.000 1.122 128 S HN 0.631 nan 8.310 nan 0.000 0.468 129 V N -0.257 119.728 119.914 0.118 0.000 2.525 129 V HA 0.689 4.807 4.120 -0.004 0.000 0.299 129 V C -2.938 173.183 176.094 0.045 0.000 1.034 129 V CA -2.594 59.754 62.300 0.081 0.000 0.863 129 V CB 1.409 33.293 31.823 0.101 0.000 0.999 129 V HN 0.695 nan 8.190 nan 0.000 0.423 130 P HA 0.260 nan 4.420 nan 0.000 0.268 130 P C -0.381 176.919 177.300 -0.000 0.000 1.205 130 P CA 0.100 63.202 63.100 0.004 0.000 0.771 130 P CB 1.790 33.480 31.700 -0.017 0.000 0.858 131 L N 1.672 122.901 121.223 0.010 0.000 2.727 131 L HA 0.419 4.756 4.340 -0.004 0.000 0.210 131 L C 0.155 177.026 176.870 0.001 0.000 1.934 131 L CA -0.870 53.973 54.840 0.006 0.000 2.874 131 L CB -0.245 41.828 42.059 0.023 0.000 2.806 131 L HN 0.338 nan 8.230 nan 0.000 0.676 132 N N 0.709 119.415 118.700 0.009 0.000 2.695 132 N HA -0.139 4.598 4.740 -0.004 0.000 0.281 132 N C 0.163 175.671 175.510 -0.003 0.000 1.648 132 N CA 0.914 53.969 53.050 0.007 0.000 1.250 132 N CB -0.758 37.735 38.487 0.010 0.000 0.876 132 N HN 1.024 nan 8.380 nan 0.000 0.473 133 G N 1.768 110.567 108.800 -0.002 0.000 4.686 133 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.235 133 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.235 133 G C -0.198 174.695 174.900 -0.012 0.000 1.589 133 G CA 0.456 45.552 45.100 -0.008 0.000 1.172 133 G HN 0.754 nan 8.290 nan 0.000 0.660 134 E N 0.448 120.636 120.200 -0.021 0.000 2.231 134 E HA 0.550 4.897 4.350 -0.004 0.000 0.277 134 E C -0.277 176.302 176.600 -0.036 0.000 0.999 134 E CA -0.441 55.942 56.400 -0.029 0.000 0.827 134 E CB 2.040 31.717 29.700 -0.038 0.000 1.101 134 E HN 0.617 nan 8.360 nan 0.000 0.393 135 V N 5.741 125.632 119.914 -0.039 0.000 2.567 135 V HA 0.367 4.485 4.120 -0.004 0.000 0.289 135 V C -2.162 173.857 176.094 -0.125 0.000 1.049 135 V CA -1.819 60.450 62.300 -0.052 0.000 0.969 135 V CB 1.359 33.169 31.823 -0.022 0.000 0.995 135 V HN 0.683 nan 8.190 nan 0.000 0.471 136 P HA 0.148 nan 4.420 nan 0.000 0.268 136 P C -1.240 175.729 177.300 -0.552 0.000 1.204 136 P CA 0.078 62.912 63.100 -0.443 0.000 0.768 136 P CB 0.663 31.959 31.700 -0.673 0.000 0.842 137 D N 2.170 122.321 120.400 -0.415 0.000 2.485 137 D HA 0.177 4.814 4.640 -0.004 0.000 0.229 137 D C 0.357 176.528 176.300 -0.215 0.000 1.101 137 D CA -0.649 53.207 54.000 -0.241 0.000 0.906 137 D CB -0.309 40.436 40.800 -0.091 0.000 1.019 137 D HN 0.039 nan 8.370 nan 0.000 0.516 138 F N 2.265 122.257 119.950 0.070 0.000 2.408 138 F HA 0.018 4.543 4.527 -0.004 0.000 0.300 138 F C 2.392 178.237 175.800 0.075 0.000 1.090 138 F CA 0.778 58.824 58.000 0.076 0.000 1.427 138 F CB -0.473 38.574 39.000 0.078 0.000 1.070 138 F HN 0.516 nan 8.300 nan 0.000 0.549 139 A N 0.099 123.031 122.820 0.186 0.000 1.929 139 A HA 0.065 4.382 4.320 -0.004 0.000 0.216 139 A C 2.588 180.236 177.584 0.105 0.000 1.176 139 A CA 1.472 53.589 52.037 0.133 0.000 0.628 139 A CB -1.349 17.708 19.000 0.094 0.000 0.816 139 A HN 0.371 nan 8.150 nan 0.000 0.444 140 G N -0.490 108.362 108.800 0.086 0.000 2.430 140 G HA2 -0.015 3.943 3.960 -0.004 0.000 0.216 140 G HA3 -0.015 3.943 3.960 -0.004 0.000 0.216 140 G C 1.454 176.439 174.900 0.143 0.000 1.146 140 G CA 0.760 45.913 45.100 0.088 0.000 0.793 140 G HN 0.408 nan 8.290 nan 0.000 0.537 141 L N -0.270 121.051 121.223 0.164 0.000 2.313 141 L HA 0.136 4.474 4.340 -0.004 0.000 0.214 141 L C 2.768 179.789 176.870 0.252 0.000 1.119 141 L CA 0.246 55.234 54.840 0.246 0.000 0.809 141 L CB -0.249 41.956 42.059 0.244 0.000 0.933 141 L HN 0.178 nan 8.230 nan 0.000 0.449 142 R N 0.811 121.428 120.500 0.195 0.000 2.140 142 R HA -0.217 4.121 4.340 -0.004 0.000 0.250 142 R C -0.505 175.857 176.300 0.103 0.000 1.150 142 R CA 2.061 58.250 56.100 0.147 0.000 0.966 142 R CB -1.052 29.315 30.300 0.110 0.000 0.869 142 R HN 0.232 nan 8.270 nan 0.000 0.445 143 P HA -0.151 nan 4.420 nan 0.000 0.216 143 P C 0.340 177.560 177.300 -0.133 0.000 1.153 143 P CA 1.404 64.445 63.100 -0.100 0.000 0.848 143 P CB -0.190 31.385 31.700 -0.209 0.000 0.787 144 W N -1.432 119.923 121.300 0.092 0.000 2.436 144 W HA -0.025 4.633 4.660 -0.005 0.000 0.284 144 W C 2.013 178.612 176.519 0.133 0.000 1.225 144 W CA -0.112 57.298 57.345 0.108 0.000 1.271 144 W CB -0.739 28.789 29.460 0.114 0.000 1.114 144 W HN -0.105 nan 8.180 nan 0.000 0.559 145 L N 0.019 121.444 121.223 0.337 0.000 2.056 145 L HA -0.129 4.208 4.340 -0.004 0.000 0.207 145 L C 2.089 179.085 176.870 0.210 0.000 1.078 145 L CA 1.817 56.809 54.840 0.254 0.000 0.749 145 L CB -1.027 41.134 42.059 0.170 0.000 0.901 145 L HN -0.010 nan 8.230 nan 0.000 0.433 146 L N -1.404 119.936 121.223 0.194 0.000 2.056 146 L HA -0.194 4.144 4.340 -0.004 0.000 0.207 146 L C 2.693 179.694 176.870 0.219 0.000 1.078 146 L CA 1.059 56.057 54.840 0.264 0.000 0.749 146 L CB -0.432 41.731 42.059 0.174 0.000 0.901 146 L HN 0.192 nan 8.230 nan 0.000 0.433 147 R N -0.259 120.307 120.500 0.109 0.000 2.073 147 R HA -0.148 4.190 4.340 -0.004 0.000 0.234 147 R C 2.328 178.638 176.300 0.016 0.000 1.134 147 R CA 2.141 58.258 56.100 0.029 0.000 0.952 147 R CB -0.428 29.846 30.300 -0.043 0.000 0.850 147 R HN 0.219 nan 8.270 nan 0.000 0.433 148 T N 1.029 115.670 114.554 0.145 0.000 2.652 148 T HA -0.136 4.211 4.350 -0.004 0.000 0.267 148 T C 1.756 176.484 174.700 0.046 0.000 1.039 148 T CA 1.542 63.724 62.100 0.136 0.000 1.153 148 T CB -0.241 68.860 68.868 0.389 0.000 0.863 148 T HN 0.135 nan 8.240 nan 0.000 0.428 149 L N 0.639 121.891 121.223 0.047 0.000 2.012 149 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 149 L C 2.824 179.454 176.870 -0.400 0.000 1.073 149 L CA 1.563 56.292 54.840 -0.184 0.000 0.748 149 L CB -0.513 41.303 42.059 -0.405 0.000 0.891 149 L HN 0.359 nan 8.230 nan 0.000 0.431 150 E N -0.471 119.556 120.200 -0.290 0.000 2.085 150 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 150 E C 1.987 178.516 176.600 -0.118 0.000 0.994 150 E CA 1.938 58.262 56.400 -0.126 0.000 0.801 150 E CB 0.089 29.857 29.700 0.113 0.000 0.743 150 E HN 0.442 nan 8.360 nan 0.000 0.453 151 T N 1.354 115.811 114.554 -0.161 0.000 2.737 151 T HA -0.107 4.240 4.350 -0.004 0.000 0.265 151 T C 1.905 176.549 174.700 -0.092 0.000 1.038 151 T CA 1.014 63.005 62.100 -0.182 0.000 1.144 151 T CB -0.178 68.396 68.868 -0.491 0.000 0.866 151 T HN 0.156 nan 8.240 nan 0.000 0.434 152 L N 0.554 121.700 121.223 -0.129 0.000 2.079 152 L HA -0.029 4.308 4.340 -0.004 0.000 0.210 152 L C 2.226 178.894 176.870 -0.336 0.000 1.081 152 L CA 1.126 55.807 54.840 -0.265 0.000 0.752 152 L CB -0.639 41.255 42.059 -0.275 0.000 0.896 152 L HN 0.262 nan 8.230 nan 0.000 0.433 153 L N -0.510 120.623 121.223 -0.151 0.000 2.622 153 L HA -0.076 4.262 4.340 -0.004 0.000 0.233 153 L C 2.111 178.990 176.870 0.015 0.000 1.156 153 L CA 0.492 55.323 54.840 -0.016 0.000 0.866 153 L CB -0.291 41.742 42.059 -0.042 0.000 0.980 153 L HN 0.210 nan 8.230 nan 0.000 0.448 154 R N -0.892 119.596 120.500 -0.021 0.000 2.362 154 R HA 0.232 4.570 4.340 -0.004 0.000 0.227 154 R C 0.325 176.626 176.300 0.003 0.000 0.905 154 R CA -0.206 55.901 56.100 0.011 0.000 1.067 154 R CB 0.348 30.656 30.300 0.013 0.000 1.078 154 R HN 0.220 nan 8.270 nan 0.000 0.516 155 L N 1.252 122.450 121.223 -0.043 0.000 2.453 155 L HA 0.114 4.451 4.340 -0.004 0.000 0.261 155 L C 0.733 177.636 176.870 0.056 0.000 1.179 155 L CA -0.158 54.647 54.840 -0.059 0.000 0.813 155 L CB 0.533 42.456 42.059 -0.226 0.000 1.110 155 L HN 0.098 nan 8.230 nan 0.000 0.466 156 E N 1.658 121.888 120.200 0.049 0.000 2.383 156 E HA 0.169 4.516 4.350 -0.004 0.000 0.264 156 E C -0.772 175.936 176.600 0.181 0.000 1.050 156 E CA -0.367 56.084 56.400 0.084 0.000 0.896 156 E CB 0.727 30.450 29.700 0.039 0.000 0.982 156 E HN 0.393 nan 8.360 nan 0.000 0.424 157 R N 3.257 123.854 120.500 0.162 0.000 2.787 157 R HA 0.466 4.803 4.340 -0.004 0.000 0.271 157 R C -1.993 174.351 176.300 0.073 0.000 0.993 157 R CA -1.797 54.403 56.100 0.167 0.000 0.993 157 R CB 0.852 31.226 30.300 0.123 0.000 1.155 157 R HN 0.558 nan 8.270 nan 0.000 0.486 158 P HA 0.263 nan 4.420 nan 0.000 0.276 158 P C -1.176 176.252 177.300 0.212 0.000 1.244 158 P CA -0.295 62.799 63.100 -0.009 0.000 0.801 158 P CB 0.587 32.175 31.700 -0.187 0.000 1.006 159 F N -0.821 119.261 119.950 0.220 0.000 2.603 159 F HA 0.710 5.235 4.527 -0.003 0.000 0.317 159 F C -1.520 174.389 175.800 0.183 0.000 1.066 159 F CA -1.536 56.572 58.000 0.179 0.000 0.941 159 F CB 1.513 40.564 39.000 0.084 0.000 1.291 159 F HN 0.172 nan 8.300 nan 0.000 0.472 160 L N 3.555 124.937 121.223 0.266 0.000 2.446 160 L HA 0.714 5.052 4.340 -0.004 0.000 0.268 160 L C -1.808 175.115 176.870 0.087 0.000 0.975 160 L CA -0.621 54.243 54.840 0.041 0.000 0.848 160 L CB 1.676 43.459 42.059 -0.460 0.000 1.225 160 L HN 0.705 nan 8.230 nan 0.000 0.410 161 V N 3.752 123.759 119.914 0.156 0.000 2.709 161 V HA 0.396 4.514 4.120 -0.004 0.000 0.308 161 V C -0.319 175.742 176.094 -0.055 0.000 1.062 161 V CA -0.791 61.548 62.300 0.064 0.000 0.901 161 V CB 2.271 34.165 31.823 0.118 0.000 1.003 161 V HN 0.734 nan 8.190 nan 0.000 0.425 162 N N 2.558 121.209 118.700 -0.081 0.000 2.425 162 N HA 0.562 5.300 4.740 -0.004 0.000 0.268 162 N C -1.420 173.985 175.510 -0.176 0.000 0.991 162 N CA -0.221 52.749 53.050 -0.133 0.000 0.931 162 N CB 1.769 40.202 38.487 -0.090 0.000 1.130 162 N HN 0.451 nan 8.380 nan 0.000 0.493 163 V N 3.699 123.436 119.914 -0.294 0.000 2.513 163 V HA 0.411 4.528 4.120 -0.004 0.000 0.299 163 V C -0.227 175.781 176.094 -0.143 0.000 1.035 163 V CA -0.841 61.289 62.300 -0.284 0.000 0.889 163 V CB 1.623 33.136 31.823 -0.516 0.000 0.988 163 V HN 0.689 nan 8.190 nan 0.000 0.440 164 N N 4.163 122.802 118.700 -0.102 0.000 2.399 164 N HA 0.580 5.318 4.740 -0.004 0.000 0.284 164 N C -1.518 173.963 175.510 -0.048 0.000 1.025 164 N CA -0.444 52.579 53.050 -0.046 0.000 0.885 164 N CB 2.483 40.937 38.487 -0.054 0.000 1.339 164 N HN 0.390 nan 8.380 nan 0.000 0.487 165 L N 3.895 125.122 121.223 0.008 0.000 2.313 165 L HA 0.536 4.873 4.340 -0.004 0.000 0.283 165 L C -2.054 174.788 176.870 -0.046 0.000 1.013 165 L CA -1.630 53.201 54.840 -0.015 0.000 0.816 165 L CB 1.598 43.708 42.059 0.086 0.000 1.236 165 L HN 0.297 nan 8.230 nan 0.000 0.419 166 P HA 0.171 nan 4.420 nan 0.000 0.277 166 P C 0.998 178.239 177.300 -0.098 0.000 1.240 166 P CA -0.492 62.535 63.100 -0.121 0.000 0.798 166 P CB 1.222 32.811 31.700 -0.185 0.000 0.979 167 L N 0.831 122.003 121.223 -0.085 0.000 2.064 167 L HA -0.186 4.151 4.340 -0.004 0.000 0.216 167 L C 1.441 178.277 176.870 -0.056 0.000 1.077 167 L CA 1.896 56.691 54.840 -0.076 0.000 0.766 167 L CB -0.539 41.473 42.059 -0.078 0.000 0.890 167 L HN 0.460 nan 8.230 nan 0.000 0.435 168 R N -0.786 119.671 120.500 -0.071 0.000 2.607 168 R HA 0.295 4.632 4.340 -0.004 0.000 0.278 168 R C -2.413 173.823 176.300 -0.107 0.000 1.637 168 R CA -1.617 54.463 56.100 -0.034 0.000 1.325 168 R CB 1.263 31.553 30.300 -0.015 0.000 1.211 168 R HN -0.049 nan 8.270 nan 0.000 0.565 169 P HA 0.004 nan 4.420 nan 0.000 0.269 169 P C -0.054 177.036 177.300 -0.351 0.000 1.215 169 P CA -0.098 62.663 63.100 -0.565 0.000 0.780 169 P CB 0.775 31.698 31.700 -1.296 0.000 0.898 170 K N 0.449 120.682 120.400 -0.279 0.000 2.517 170 K HA 0.440 4.757 4.320 -0.004 0.000 0.210 170 K C 0.330 177.062 176.600 0.220 0.000 1.166 170 K CA -0.258 56.089 56.287 0.100 0.000 1.030 170 K CB 0.749 33.291 32.500 0.070 0.000 0.974 170 K HN 0.546 nan 8.250 nan 0.000 0.585 171 G N 1.003 109.754 108.800 -0.081 0.000 2.495 171 G HA2 0.478 4.435 3.960 -0.004 0.000 0.294 171 G HA3 0.478 4.435 3.960 -0.004 0.000 0.294 171 G C -2.385 172.377 174.900 -0.229 0.000 1.397 171 G CA -0.796 44.303 45.100 -0.001 0.000 0.790 171 G HN 0.081 nan 8.290 nan 0.000 0.486 172 F N 0.095 119.871 119.950 -0.289 0.000 2.556 172 F HA 0.861 5.385 4.527 -0.004 0.000 0.314 172 F C -1.249 174.334 175.800 -0.362 0.000 1.106 172 F CA -0.993 56.837 58.000 -0.284 0.000 0.911 172 F CB 1.795 40.710 39.000 -0.142 0.000 1.190 172 F HN 0.419 nan 8.300 nan 0.000 0.448 173 L N 4.973 125.620 121.223 -0.960 0.000 2.455 173 L HA 0.358 4.695 4.340 -0.004 0.000 0.264 173 L C -1.412 175.003 176.870 -0.758 0.000 0.968 173 L CA -0.658 53.809 54.840 -0.620 0.000 0.827 173 L CB 2.142 44.040 42.059 -0.269 0.000 1.317 173 L HN 0.671 nan 8.230 nan 0.000 0.407 174 W N 1.654 122.831 121.300 -0.205 0.000 2.218 174 W HA 0.512 5.170 4.660 -0.004 0.000 0.326 174 W C 0.532 176.988 176.519 -0.105 0.000 1.276 174 W CA 0.056 57.320 57.345 -0.135 0.000 1.210 174 W CB 1.528 30.981 29.460 -0.012 0.000 1.143 174 W HN 0.441 nan 8.180 nan 0.000 0.563 175 T N -0.255 114.387 114.554 0.146 0.000 2.864 175 T HA 0.697 5.045 4.350 -0.004 0.000 0.299 175 T C -0.694 174.045 174.700 0.066 0.000 1.166 175 T CA -1.463 60.685 62.100 0.080 0.000 1.007 175 T CB 1.868 70.761 68.868 0.041 0.000 1.219 175 T HN 0.581 nan 8.240 nan 0.000 0.506 176 R N 0.645 121.169 120.500 0.040 0.000 2.720 176 R HA 0.581 4.918 4.340 -0.004 0.000 0.272 176 R C -0.202 176.113 176.300 0.025 0.000 0.991 176 R CA -1.040 55.074 56.100 0.022 0.000 1.010 176 R CB 1.188 31.492 30.300 0.007 0.000 1.141 176 R HN 0.795 nan 8.270 nan 0.000 0.494 177 Q N 1.565 121.377 119.800 0.020 0.000 2.311 177 Q HA 0.015 4.352 4.340 -0.004 0.000 0.272 177 Q C -0.619 175.410 176.000 0.049 0.000 1.012 177 Q CA 0.078 55.899 55.803 0.030 0.000 0.891 177 Q CB 0.954 29.709 28.738 0.028 0.000 1.201 177 Q HN 0.644 nan 8.270 nan 0.000 0.391 178 S N 3.167 118.906 115.700 0.065 0.000 2.510 178 S HA 0.219 4.686 4.470 -0.004 0.000 0.279 178 S C -0.656 174.007 174.600 0.106 0.000 1.284 178 S CA -0.603 57.646 58.200 0.082 0.000 1.059 178 S CB 0.309 63.569 63.200 0.100 0.000 0.901 178 S HN 0.473 nan 8.310 nan 0.000 0.491 179 V N 7.806 127.775 119.914 0.092 0.000 2.305 179 V HA 0.458 4.576 4.120 -0.004 0.000 0.275 179 V C 0.203 176.354 176.094 0.095 0.000 1.020 179 V CA -0.577 61.788 62.300 0.108 0.000 0.811 179 V CB 0.650 32.522 31.823 0.083 0.000 1.031 179 V HN 0.824 nan 8.190 nan 0.000 0.439 180 R N 2.233 122.815 120.500 0.136 0.000 2.832 180 R HA 0.868 5.206 4.340 -0.004 0.000 0.271 180 R C -0.136 176.229 176.300 0.107 0.000 0.996 180 R CA -0.608 55.535 56.100 0.072 0.000 0.977 180 R CB 2.300 32.594 30.300 -0.009 0.000 1.168 180 R HN 0.678 nan 8.270 nan 0.000 0.482 181 A N 1.456 124.283 122.820 0.013 0.000 2.302 181 A HA 0.518 4.835 4.320 -0.004 0.000 0.285 181 A C -1.268 176.287 177.584 -0.049 0.000 1.105 181 A CA -0.111 51.954 52.037 0.047 0.000 0.816 181 A CB 0.391 19.394 19.000 0.005 0.000 1.067 181 A HN 0.577 nan 8.150 nan 0.000 0.489 182 Y N -0.292 119.981 120.300 -0.045 0.000 2.524 182 Y HA 0.459 5.006 4.550 -0.004 0.000 0.344 182 Y C 0.340 176.218 175.900 -0.038 0.000 1.012 182 Y CA -0.619 57.453 58.100 -0.047 0.000 1.068 182 Y CB 1.936 40.345 38.460 -0.085 0.000 1.249 182 Y HN 0.783 nan 8.280 nan 0.000 0.468 183 E N 0.888 121.140 120.200 0.088 0.000 2.176 183 E HA 0.618 4.965 4.350 -0.004 0.000 0.267 183 E C -0.206 176.443 176.600 0.082 0.000 0.893 183 E CA -1.165 55.269 56.400 0.056 0.000 0.761 183 E CB 1.617 31.328 29.700 0.019 0.000 1.133 183 E HN 0.774 nan 8.360 nan 0.000 0.409 184 G N 1.642 110.477 108.800 0.059 0.000 2.432 184 G HA2 0.363 4.320 3.960 -0.004 0.000 0.239 184 G HA3 0.363 4.320 3.960 -0.004 0.000 0.239 184 G C -0.543 174.410 174.900 0.088 0.000 1.291 184 G CA -0.396 44.739 45.100 0.058 0.000 0.863 184 G HN 0.379 nan 8.290 nan 0.000 0.560 185 V N 2.784 122.776 119.914 0.130 0.000 2.509 185 V HA 0.303 4.420 4.120 -0.004 0.000 0.289 185 V C -0.445 175.801 176.094 0.254 0.000 1.026 185 V CA -0.570 61.826 62.300 0.159 0.000 0.872 185 V CB 1.715 33.622 31.823 0.140 0.000 1.017 185 V HN 0.614 nan 8.190 nan 0.000 0.436 186 V N 6.192 126.262 119.914 0.261 0.000 2.540 186 V HA 0.580 4.698 4.120 -0.004 0.000 0.302 186 V C -0.344 175.916 176.094 0.277 0.000 1.035 186 V CA -0.502 62.011 62.300 0.355 0.000 0.873 186 V CB 2.284 34.338 31.823 0.384 0.000 0.992 186 V HN 0.705 nan 8.190 nan 0.000 0.428 187 I N 6.114 126.868 120.570 0.307 0.000 2.437 187 I HA 0.361 4.528 4.170 -0.004 0.000 0.279 187 I C -2.523 173.765 176.117 0.285 0.000 1.028 187 I CA -1.851 59.612 61.300 0.272 0.000 1.142 187 I CB 2.082 40.237 38.000 0.259 0.000 1.266 187 I HN 0.409 nan 8.210 nan 0.000 0.461 188 P HA 0.218 nan 4.420 nan 0.000 0.269 188 P C 0.091 177.308 177.300 -0.139 0.000 1.209 188 P CA 0.006 63.077 63.100 -0.049 0.000 0.776 188 P CB 0.887 32.566 31.700 -0.035 0.000 0.876 189 G N 0.595 109.069 108.800 -0.542 0.000 2.663 189 G HA2 0.534 4.491 3.960 -0.004 0.000 0.299 189 G HA3 0.534 4.491 3.960 -0.004 0.000 0.299 189 G C -1.786 172.268 174.900 -1.409 0.000 1.372 189 G CA -0.524 44.115 45.100 -0.768 0.000 0.781 189 G HN 0.410 nan 8.290 nan 0.000 0.491 190 E N 0.078 119.591 120.200 -1.145 0.000 2.314 190 E HA 0.329 4.676 4.350 -0.004 0.000 0.272 190 E C -1.103 175.375 176.600 -0.204 0.000 0.884 190 E CA -0.822 55.133 56.400 -0.741 0.000 0.753 190 E CB 2.532 32.030 29.700 -0.337 0.000 1.213 190 E HN 0.664 nan 8.360 nan 0.000 0.432 191 D N 1.915 122.342 120.400 0.045 0.000 2.433 191 D HA 0.103 4.741 4.640 -0.004 0.000 0.255 191 D C -1.494 174.860 176.300 0.089 0.000 1.226 191 D CA -1.410 52.734 54.000 0.239 0.000 1.015 191 D CB 0.173 41.092 40.800 0.198 0.000 1.091 191 D HN 0.148 nan 8.370 nan 0.000 0.527 192 P HA 0.006 nan 4.420 nan 0.000 0.241 192 P C 1.032 178.345 177.300 0.021 0.000 1.191 192 P CA 0.650 63.775 63.100 0.042 0.000 0.771 192 P CB 0.111 31.836 31.700 0.042 0.000 0.929 193 M N -0.728 118.884 119.600 0.021 0.000 2.453 193 M HA 0.288 4.766 4.480 -0.004 0.000 0.239 193 M C 1.132 177.427 176.300 -0.007 0.000 1.151 193 M CA 0.723 56.028 55.300 0.007 0.000 0.989 193 M CB -0.375 32.231 32.600 0.011 0.000 1.548 193 M HN 0.104 nan 8.290 nan 0.000 0.479 194 G N 0.890 109.679 108.800 -0.018 0.000 2.417 194 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.233 194 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.233 194 G C 0.328 175.186 174.900 -0.070 0.000 1.103 194 G CA 0.191 45.265 45.100 -0.043 0.000 0.647 194 G HN 0.477 nan 8.290 nan 0.000 0.512 195 R N 2.300 122.770 120.500 -0.050 0.000 2.638 195 R HA 0.336 4.673 4.340 -0.004 0.000 0.268 195 R C -1.991 174.224 176.300 -0.141 0.000 1.006 195 R CA 0.121 56.183 56.100 -0.062 0.000 1.088 195 R CB 0.267 30.557 30.300 -0.017 0.000 0.950 195 R HN 0.346 nan 8.270 nan 0.000 0.419 196 P HA 0.253 nan 4.420 nan 0.000 0.287 196 P C -1.262 175.806 177.300 -0.387 0.000 1.270 196 P CA -0.308 62.546 63.100 -0.410 0.000 0.844 196 P CB 1.012 32.496 31.700 -0.360 0.000 1.068 197 F N -0.474 119.157 119.950 -0.532 0.000 2.754 197 F HA 0.721 5.245 4.527 -0.004 0.000 0.320 197 F C -1.776 173.490 175.800 -0.890 0.000 1.156 197 F CA -1.758 55.900 58.000 -0.571 0.000 0.950 197 F CB 0.708 39.460 39.000 -0.413 0.000 1.388 197 F HN 0.168 nan 8.300 nan 0.000 0.485 198 Y N -0.620 119.695 120.300 0.026 0.000 2.457 198 Y HA 0.487 5.034 4.550 -0.004 0.000 0.343 198 Y C -1.499 174.096 175.900 -0.508 0.000 0.994 198 Y CA -1.206 56.787 58.100 -0.179 0.000 1.031 198 Y CB 1.773 40.065 38.460 -0.281 0.000 1.246 198 Y HN 0.656 nan 8.280 nan 0.000 0.449 199 W N 2.839 124.092 121.300 -0.079 0.000 2.417 199 W HA 0.605 5.262 4.660 -0.004 0.000 0.317 199 W C -1.282 175.142 176.519 -0.159 0.000 1.121 199 W CA -0.431 56.822 57.345 -0.152 0.000 1.208 199 W CB 0.896 30.368 29.460 0.020 0.000 1.253 199 W HN 0.231 nan 8.180 nan 0.000 0.533 200 F N 2.388 122.560 119.950 0.370 0.000 2.444 200 F HA 0.573 5.098 4.527 -0.004 0.000 0.342 200 F C 0.446 176.372 175.800 0.210 0.000 1.121 200 F CA -1.901 56.234 58.000 0.226 0.000 0.997 200 F CB 1.571 40.650 39.000 0.132 0.000 1.130 200 F HN 0.401 nan 8.300 nan 0.000 0.454 201 A N 4.421 127.456 122.820 0.357 0.000 3.415 201 A HA 0.435 4.752 4.320 -0.004 0.000 0.244 201 A C -2.790 174.908 177.584 0.190 0.000 0.988 201 A CA -1.110 51.065 52.037 0.230 0.000 0.991 201 A CB -0.321 18.778 19.000 0.165 0.000 1.240 201 A HN 0.353 nan 8.150 nan 0.000 0.541 202 P HA 0.256 nan 4.420 nan 0.000 0.268 202 P C -0.575 176.889 177.300 0.274 0.000 1.204 202 P CA 0.314 63.530 63.100 0.194 0.000 0.768 202 P CB 0.610 32.385 31.700 0.125 0.000 0.842 203 R N 3.475 124.099 120.500 0.206 0.000 2.670 203 R HA 0.639 4.977 4.340 -0.004 0.000 0.289 203 R C -2.654 173.518 176.300 -0.214 0.000 0.965 203 R CA -2.647 53.498 56.100 0.076 0.000 0.899 203 R CB 1.072 31.388 30.300 0.027 0.000 1.173 203 R HN 0.248 nan 8.270 nan 0.000 0.456 204 P HA -0.009 nan 4.420 nan 0.000 0.269 204 P C 0.390 177.463 177.300 -0.379 0.000 1.209 204 P CA -0.221 62.341 63.100 -0.897 0.000 0.776 204 P CB 1.018 32.311 31.700 -0.679 0.000 0.876 205 L N 1.333 122.372 121.223 -0.307 0.000 2.044 205 L HA -0.071 4.267 4.340 -0.004 0.000 0.205 205 L C 1.577 178.383 176.870 -0.107 0.000 1.075 205 L CA 1.592 56.342 54.840 -0.150 0.000 0.747 205 L CB -0.588 41.410 42.059 -0.103 0.000 0.903 205 L HN 0.521 nan 8.230 nan 0.000 0.435 206 K N -0.504 119.833 120.400 -0.106 0.000 2.279 206 K HA 0.438 4.755 4.320 -0.004 0.000 0.238 206 K C -0.638 175.932 176.600 -0.050 0.000 1.084 206 K CA -0.890 55.360 56.287 -0.061 0.000 0.885 206 K CB 1.115 33.590 32.500 -0.041 0.000 1.319 206 K HN -0.181 nan 8.250 nan 0.000 0.494 207 E N 0.132 120.322 120.200 -0.016 0.000 2.319 207 E HA 0.272 4.620 4.350 -0.004 0.000 0.268 207 E C -0.488 176.134 176.600 0.037 0.000 1.050 207 E CA -0.801 55.607 56.400 0.014 0.000 0.878 207 E CB 1.450 31.171 29.700 0.036 0.000 1.066 207 E HN 0.645 nan 8.360 nan 0.000 0.406 208 A N 2.575 125.441 122.820 0.076 0.000 2.567 208 A HA -0.064 4.253 4.320 -0.004 0.000 0.240 208 A C 0.302 177.950 177.584 0.106 0.000 1.053 208 A CA 0.196 52.300 52.037 0.112 0.000 0.755 208 A CB -0.087 19.017 19.000 0.173 0.000 0.978 208 A HN 0.568 nan 8.150 nan 0.000 0.507 209 E N 1.196 121.415 120.200 0.031 0.000 2.398 209 E HA 0.146 4.494 4.350 -0.004 0.000 0.263 209 E C 0.394 176.843 176.600 -0.252 0.000 1.046 209 E CA 0.127 56.480 56.400 -0.078 0.000 0.908 209 E CB 0.463 30.120 29.700 -0.070 0.000 0.963 209 E HN 0.674 nan 8.360 nan 0.000 0.431 210 E N 1.469 121.354 120.200 -0.524 0.000 2.376 210 E HA 0.186 4.534 4.350 -0.004 0.000 0.266 210 E C 0.453 176.592 176.600 -0.769 0.000 1.009 210 E CA 0.866 56.549 56.400 -1.195 0.000 0.902 210 E CB 0.102 29.274 29.700 -0.880 0.000 0.972 210 E HN 0.726 nan 8.360 nan 0.000 0.439 211 G N 3.049 111.357 108.800 -0.819 0.000 2.175 211 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.244 211 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.244 211 G C 0.296 175.183 174.900 -0.022 0.000 0.982 211 G CA 0.369 45.313 45.100 -0.261 0.000 0.641 211 G HN 0.756 nan 8.290 nan 0.000 0.527 212 T N -1.109 113.472 114.554 0.046 0.000 2.934 212 T HA 0.528 4.875 4.350 -0.004 0.000 0.283 212 T C 1.422 176.226 174.700 0.173 0.000 1.005 212 T CA 0.539 62.698 62.100 0.099 0.000 1.041 212 T CB 1.657 70.578 68.868 0.088 0.000 1.042 212 T HN 0.208 nan 8.240 nan 0.000 0.505 213 D N 1.407 121.865 120.400 0.097 0.000 2.116 213 D HA -0.238 4.399 4.640 -0.004 0.000 0.193 213 D C 1.899 178.245 176.300 0.075 0.000 0.998 213 D CA 1.248 55.285 54.000 0.061 0.000 0.836 213 D CB -0.403 40.405 40.800 0.013 0.000 0.951 213 D HN 0.655 nan 8.370 nan 0.000 0.449 214 R N -0.949 119.607 120.500 0.092 0.000 2.096 214 R HA -0.119 4.219 4.340 -0.004 0.000 0.235 214 R C 2.210 178.575 176.300 0.108 0.000 1.127 214 R CA 1.420 57.568 56.100 0.081 0.000 0.968 214 R CB -0.494 29.862 30.300 0.093 0.000 0.861 214 R HN 0.403 nan 8.270 nan 0.000 0.440 215 W N 0.575 121.866 121.300 -0.015 0.000 2.379 215 W HA -0.089 4.568 4.660 -0.004 0.000 0.307 215 W C 1.995 178.504 176.519 -0.017 0.000 1.200 215 W CA 1.709 59.045 57.345 -0.014 0.000 1.297 215 W CB -0.404 29.057 29.460 0.002 0.000 1.140 215 W HN 0.135 nan 8.180 nan 0.000 0.507 216 A N 0.649 123.583 122.820 0.190 0.000 1.873 216 A HA -0.264 4.053 4.320 -0.004 0.000 0.218 216 A C 2.153 179.608 177.584 -0.214 0.000 1.193 216 A CA 3.326 55.364 52.037 0.002 0.000 0.629 216 A CB -1.725 17.365 19.000 0.150 0.000 0.826 216 A HN 0.658 nan 8.150 nan 0.000 0.447 217 V N -2.266 117.556 119.914 -0.154 0.000 2.407 217 V HA -0.093 4.025 4.120 -0.004 0.000 0.248 217 V C 2.523 178.451 176.094 -0.278 0.000 1.055 217 V CA 2.026 64.209 62.300 -0.195 0.000 1.049 217 V CB -1.583 30.167 31.823 -0.122 0.000 0.662 217 V HN 0.590 nan 8.190 nan 0.000 0.455 218 A N -0.405 122.245 122.820 -0.284 0.000 2.019 218 A HA -0.147 4.170 4.320 -0.004 0.000 0.219 218 A C 2.127 179.431 177.584 -0.466 0.000 1.164 218 A CA 1.687 53.537 52.037 -0.312 0.000 0.644 218 A CB -0.484 18.362 19.000 -0.257 0.000 0.805 218 A HN 0.634 nan 8.150 nan 0.000 0.449 219 Q N -1.475 117.910 119.800 -0.692 0.000 2.403 219 Q HA 0.178 4.516 4.340 -0.004 0.000 0.203 219 Q C 1.103 176.475 176.000 -1.045 0.000 0.932 219 Q CA 0.741 55.995 55.803 -0.916 0.000 0.945 219 Q CB 0.116 28.107 28.738 -1.244 0.000 1.045 219 Q HN 0.994 nan 8.270 nan 0.000 0.511 220 G N 0.827 109.185 108.800 -0.737 0.000 2.132 220 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.228 220 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.228 220 G C -0.382 174.168 174.900 -0.583 0.000 1.000 220 G CA -0.208 44.531 45.100 -0.601 0.000 0.693 220 G HN 0.179 nan 8.290 nan 0.000 0.515 221 F N -0.517 119.230 119.950 -0.338 0.000 2.507 221 F HA 0.685 5.210 4.527 -0.004 0.000 0.327 221 F C 0.808 176.371 175.800 -0.395 0.000 1.068 221 F CA -1.744 56.029 58.000 -0.378 0.000 0.965 221 F CB 1.566 40.380 39.000 -0.310 0.000 1.192 221 F HN -0.031 nan 8.300 nan 0.000 0.476 222 V N 1.520 121.276 119.914 -0.263 0.000 2.637 222 V HA 0.221 4.338 4.120 -0.004 0.000 0.296 222 V C 0.189 176.023 176.094 -0.432 0.000 1.046 222 V CA -0.146 61.969 62.300 -0.309 0.000 1.066 222 V CB 1.188 32.879 31.823 -0.221 0.000 0.968 222 V HN 0.762 nan 8.190 nan 0.000 0.483 223 S N 3.991 119.494 115.700 -0.329 0.000 2.437 223 S HA 0.760 5.228 4.470 -0.004 0.000 0.305 223 S C -0.286 174.103 174.600 -0.352 0.000 1.109 223 S CA -0.210 57.797 58.200 -0.322 0.000 1.099 223 S CB 1.070 64.180 63.200 -0.149 0.000 1.004 223 S HN 1.107 nan 8.310 nan 0.000 0.475 224 A N 4.409 126.976 122.820 -0.420 0.000 2.363 224 A HA 0.632 4.949 4.320 -0.004 0.000 0.296 224 A C -0.259 177.352 177.584 0.046 0.000 1.237 224 A CA -0.621 51.276 52.037 -0.233 0.000 0.773 224 A CB 0.860 19.608 19.000 -0.420 0.000 1.153 224 A HN 0.687 nan 8.150 nan 0.000 0.473 225 T N 5.921 120.492 114.554 0.028 0.000 2.756 225 T HA 0.545 4.892 4.350 -0.004 0.000 0.290 225 T C -2.718 172.010 174.700 0.048 0.000 0.985 225 T CA -1.120 61.013 62.100 0.055 0.000 0.955 225 T CB 1.300 70.167 68.868 -0.001 0.000 0.930 225 T HN 0.524 nan 8.240 nan 0.000 0.451 226 P HA 0.299 nan 4.420 nan 0.000 0.276 226 P C -0.783 176.483 177.300 -0.057 0.000 1.230 226 P CA -0.404 62.692 63.100 -0.006 0.000 0.776 226 P CB 0.920 32.590 31.700 -0.051 0.000 0.888 227 L N 3.139 124.300 121.223 -0.104 0.000 2.331 227 L HA 0.578 4.915 4.340 -0.004 0.000 0.275 227 L C 0.967 177.712 176.870 -0.208 0.000 1.022 227 L CA -0.988 53.760 54.840 -0.154 0.000 0.812 227 L CB 1.807 43.759 42.059 -0.178 0.000 1.257 227 L HN 0.370 nan 8.230 nan 0.000 0.435 228 R N 1.265 121.652 120.500 -0.189 0.000 2.532 228 R HA 0.374 4.711 4.340 -0.004 0.000 0.295 228 R C 0.014 176.189 176.300 -0.209 0.000 0.968 228 R CA -0.659 55.332 56.100 -0.182 0.000 0.916 228 R CB 1.311 31.538 30.300 -0.122 0.000 1.124 228 R HN 0.486 nan 8.270 nan 0.000 0.463 229 L N 1.425 122.535 121.223 -0.189 0.000 2.209 229 L HA 0.121 4.459 4.340 -0.004 0.000 0.207 229 L C 0.367 177.158 176.870 -0.131 0.000 1.094 229 L CA 1.299 56.041 54.840 -0.163 0.000 0.790 229 L CB -0.369 41.637 42.059 -0.090 0.000 0.932 229 L HN 0.676 nan 8.230 nan 0.000 0.447 230 D N -0.051 120.291 120.400 -0.095 0.000 2.325 230 D HA 0.090 4.727 4.640 -0.004 0.000 0.251 230 D C 0.904 177.160 176.300 -0.072 0.000 1.196 230 D CA 0.172 54.132 54.000 -0.066 0.000 0.866 230 D CB 0.995 41.773 40.800 -0.038 0.000 1.101 230 D HN 0.073 nan 8.370 nan 0.000 0.476 231 L N 2.622 123.807 121.223 -0.063 0.000 2.591 231 L HA 0.061 4.399 4.340 -0.004 0.000 0.228 231 L C 0.997 177.886 176.870 0.032 0.000 1.133 231 L CA 0.134 54.958 54.840 -0.027 0.000 0.880 231 L CB -0.095 41.963 42.059 -0.002 0.000 1.033 231 L HN 0.239 nan 8.230 nan 0.000 0.450 232 T N 0.483 115.045 114.554 0.014 0.000 2.928 232 T HA -0.046 4.301 4.350 -0.004 0.000 0.305 232 T C 0.150 174.864 174.700 0.023 0.000 1.035 232 T CA 0.117 62.230 62.100 0.022 0.000 1.145 232 T CB 0.784 69.658 68.868 0.010 0.000 0.963 232 T HN 0.016 nan 8.240 nan 0.000 0.545 233 D N 2.547 122.964 120.400 0.029 0.000 2.479 233 D HA 0.124 4.761 4.640 -0.004 0.000 0.218 233 D C 1.102 177.412 176.300 0.015 0.000 1.131 233 D CA -0.435 53.581 54.000 0.025 0.000 0.916 233 D CB 0.457 41.276 40.800 0.032 0.000 1.022 233 D HN 0.525 nan 8.370 nan 0.000 0.515 234 E N 0.909 121.115 120.200 0.010 0.000 2.209 234 E HA -0.165 4.183 4.350 -0.004 0.000 0.196 234 E C 1.576 178.179 176.600 0.005 0.000 0.993 234 E CA 1.310 57.713 56.400 0.005 0.000 0.819 234 E CB 0.044 29.745 29.700 0.002 0.000 0.745 234 E HN 0.595 nan 8.360 nan 0.000 0.477 235 T N -1.197 113.361 114.554 0.006 0.000 3.098 235 T HA -0.038 4.309 4.350 -0.004 0.000 0.266 235 T C 1.472 176.175 174.700 0.005 0.000 1.145 235 T CA 0.448 62.551 62.100 0.004 0.000 1.092 235 T CB -0.004 68.866 68.868 0.004 0.000 0.908 235 T HN 0.065 nan 8.240 nan 0.000 0.526 236 R N -0.081 120.423 120.500 0.007 0.000 2.565 236 R HA 0.414 4.751 4.340 -0.004 0.000 0.347 236 R C -0.052 176.252 176.300 0.006 0.000 1.010 236 R CA -0.309 55.795 56.100 0.006 0.000 1.126 236 R CB 0.386 30.691 30.300 0.009 0.000 1.331 236 R HN 0.366 nan 8.270 nan 0.000 0.552 237 L N 1.857 123.083 121.223 0.005 0.000 2.464 237 L HA 0.100 4.438 4.340 -0.004 0.000 0.264 237 L C 0.378 177.250 176.870 0.003 0.000 1.199 237 L CA 0.362 55.205 54.840 0.005 0.000 0.818 237 L CB 0.486 42.547 42.059 0.004 0.000 1.102 237 L HN -0.034 nan 8.230 nan 0.000 0.473 238 Q N 1.801 121.603 119.800 0.003 0.000 2.456 238 Q HA 0.572 4.910 4.340 -0.004 0.000 0.283 238 Q C -2.256 173.745 176.000 0.001 0.000 1.084 238 Q CA -1.424 54.380 55.803 0.002 0.000 0.801 238 Q CB 1.684 30.423 28.738 0.002 0.000 1.434 238 Q HN 0.467 nan 8.270 nan 0.000 0.419 239 P HA 0.303 nan 4.420 nan 0.000 0.281 239 P C -0.496 176.804 177.300 0.000 0.000 1.281 239 P CA -0.291 62.809 63.100 0.000 0.000 0.811 239 P CB 0.555 32.255 31.700 -0.000 0.000 1.154 240 T N -1.533 113.021 114.554 0.000 0.000 2.899 240 T HA 0.447 4.795 4.350 -0.004 0.000 0.284 240 T C 0.384 175.083 174.700 -0.000 0.000 1.004 240 T CA -0.607 61.492 62.100 0.000 0.000 1.043 240 T CB 0.432 69.300 68.868 -0.000 0.000 1.013 240 T HN 0.130 nan 8.240 nan 0.000 0.518 241 L N 0.000 121.223 121.223 -0.000 0.000 2.949 241 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 241 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 241 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502