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 2xb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNILIFGPNG SGKGTQGNLV KDKYSLAHIE SGGIFREHIG GGTELGKKAK DATA SEQUENCE EFIDRGDLVP DDITIPMVLE TLESKGKDGW LLDGFPRNTV QAQKLFEALQ DATA SEQUENCE EKGMKINFVI EILLPREVAK NRIMGRRICK NNPNHPNNIF IDAIKPNGDV DATA SEQUENCE CRVCGGALSA RADDQDEGAI NKRHDIYYNT VDGTLAAAYY YKNMAAKEGF DATA SEQUENCE VYIELDGEGS IDSIKDTLLA QLA 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 0.000 176.091 176.300 -0.348 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 N N 5.956 124.340 118.700 -0.526 0.000 2.372 2 N HA 0.713 5.469 4.740 0.027 0.000 0.285 2 N C -1.435 173.687 175.510 -0.645 0.000 1.008 2 N CA -0.202 52.207 53.050 -1.069 0.000 0.880 2 N CB 2.033 39.519 38.487 -1.669 0.000 1.239 2 N HN 0.623 nan 8.380 nan 0.000 0.484 3 I N 1.864 122.164 120.570 -0.450 0.000 2.545 3 I HA 0.365 4.551 4.170 0.027 0.000 0.292 3 I C -0.859 175.278 176.117 0.034 0.000 1.040 3 I CA -0.895 60.337 61.300 -0.114 0.000 1.068 3 I CB 2.031 40.009 38.000 -0.036 0.000 1.251 3 I HN 0.079 nan 8.210 nan 0.000 0.424 4 L N 6.321 127.527 121.223 -0.027 0.000 2.317 4 L HA 0.556 4.912 4.340 0.027 0.000 0.281 4 L C -0.459 176.305 176.870 -0.177 0.000 1.024 4 L CA -0.170 54.598 54.840 -0.120 0.000 0.810 4 L CB 1.667 43.562 42.059 -0.273 0.000 1.240 4 L HN 0.448 nan 8.230 nan 0.000 0.427 5 I N 2.389 122.801 120.570 -0.265 0.000 2.509 5 I HA 0.538 4.724 4.170 0.027 0.000 0.293 5 I C -1.392 174.524 176.117 -0.334 0.000 1.020 5 I CA -0.343 60.855 61.300 -0.169 0.000 1.088 5 I CB 1.174 39.149 38.000 -0.041 0.000 1.267 5 I HN 0.340 nan 8.210 nan 0.000 0.430 6 F N 5.032 125.016 119.950 0.056 0.000 2.532 6 F HA 0.872 5.415 4.527 0.026 0.000 0.321 6 F C 0.503 176.368 175.800 0.108 0.000 1.089 6 F CA -0.538 57.539 58.000 0.128 0.000 0.926 6 F CB 2.241 41.342 39.000 0.169 0.000 1.168 6 F HN 0.487 nan 8.300 nan 0.000 0.459 7 G N 2.162 111.101 108.800 0.232 0.000 2.519 7 G HA2 0.544 4.520 3.960 0.027 0.000 0.292 7 G HA3 0.544 4.520 3.960 0.027 0.000 0.292 7 G C -3.479 171.031 174.900 -0.649 0.000 1.507 7 G CA -1.159 43.869 45.100 -0.120 0.000 0.806 7 G HN 0.252 nan 8.290 nan 0.000 0.523 8 P HA 0.259 nan 4.420 nan 0.000 0.278 8 P C -0.478 176.680 177.300 -0.236 0.000 1.258 8 P CA -0.736 61.794 63.100 -0.949 0.000 0.811 8 P CB 0.874 32.141 31.700 -0.722 0.000 1.063 9 N N -0.023 118.672 118.700 -0.008 0.000 2.412 9 N HA 0.205 4.961 4.740 0.027 0.000 0.254 9 N C 1.567 177.167 175.510 0.150 0.000 1.232 9 N CA 1.724 54.814 53.050 0.066 0.000 0.880 9 N CB -0.536 37.970 38.487 0.032 0.000 1.076 9 N HN 0.804 nan 8.380 nan 0.000 0.458 10 G N -0.065 108.782 108.800 0.079 0.000 2.176 10 G HA2 -0.297 3.679 3.960 0.027 0.000 0.232 10 G HA3 -0.297 3.679 3.960 0.027 0.000 0.232 10 G C 0.661 175.591 174.900 0.051 0.000 0.986 10 G CA 0.501 45.654 45.100 0.089 0.000 0.643 10 G HN 0.705 nan 8.290 nan 0.000 0.522 11 S N -0.199 115.510 115.700 0.016 0.000 2.540 11 S HA 0.459 4.945 4.470 0.027 0.000 0.218 11 S C 1.970 176.573 174.600 0.006 0.000 0.977 11 S CA 1.214 59.415 58.200 0.002 0.000 0.918 11 S CB 0.574 63.751 63.200 -0.038 0.000 0.806 11 S HN 2.289 nan 8.310 nan 0.000 0.496 12 G N 2.172 110.977 108.800 0.008 0.000 2.160 12 G HA2 -0.358 3.618 3.960 0.027 0.000 0.251 12 G HA3 -0.358 3.618 3.960 0.027 0.000 0.251 12 G C 0.625 175.524 174.900 -0.002 0.000 1.008 12 G CA 0.609 45.712 45.100 0.005 0.000 0.724 12 G HN 0.587 nan 8.290 nan 0.000 0.514 13 K N -0.005 120.391 120.400 -0.006 0.000 2.063 13 K HA -0.022 4.314 4.320 0.027 0.000 0.208 13 K C 2.726 179.323 176.600 -0.006 0.000 1.048 13 K CA 2.109 58.394 56.287 -0.003 0.000 0.928 13 K CB -0.690 31.806 32.500 -0.006 0.000 0.713 13 K HN 0.462 nan 8.250 nan 0.000 0.442 14 G N -0.165 108.628 108.800 -0.012 0.000 2.402 14 G HA2 -0.214 3.762 3.960 0.027 0.000 0.216 14 G HA3 -0.214 3.762 3.960 0.027 0.000 0.216 14 G C 1.394 176.252 174.900 -0.070 0.000 1.162 14 G CA 1.293 46.367 45.100 -0.042 0.000 0.777 14 G HN 0.340 nan 8.290 nan 0.000 0.539 15 T N 1.037 115.565 114.554 -0.042 0.000 2.684 15 T HA -0.142 4.224 4.350 0.027 0.000 0.267 15 T C 2.503 177.179 174.700 -0.040 0.000 1.036 15 T CA 1.505 63.581 62.100 -0.040 0.000 1.148 15 T CB -0.178 68.678 68.868 -0.020 0.000 0.863 15 T HN 0.158 nan 8.240 nan 0.000 0.436 16 Q N 0.461 120.245 119.800 -0.026 0.000 2.079 16 Q HA 0.025 4.381 4.340 0.027 0.000 0.200 16 Q C 2.772 178.758 176.000 -0.023 0.000 0.974 16 Q CA 1.645 57.437 55.803 -0.019 0.000 0.840 16 Q CB -1.112 27.622 28.738 -0.007 0.000 0.898 16 Q HN 0.616 nan 8.270 nan 0.000 0.430 17 G N 1.662 110.444 108.800 -0.030 0.000 2.421 17 G HA2 -0.323 3.653 3.960 0.027 0.000 0.216 17 G HA3 -0.323 3.653 3.960 0.027 0.000 0.216 17 G C 1.348 176.202 174.900 -0.077 0.000 1.171 17 G CA 0.847 45.931 45.100 -0.027 0.000 0.775 17 G HN 0.415 nan 8.290 nan 0.000 0.543 18 N N 0.327 118.940 118.700 -0.145 0.000 2.094 18 N HA -0.091 4.665 4.740 0.027 0.000 0.191 18 N C 2.363 177.834 175.510 -0.065 0.000 1.023 18 N CA 1.094 54.060 53.050 -0.139 0.000 0.857 18 N CB -0.171 38.236 38.487 -0.134 0.000 1.013 18 N HN 0.343 nan 8.380 nan 0.000 0.426 19 L N 0.531 121.727 121.223 -0.046 0.000 2.083 19 L HA -0.145 4.211 4.340 0.027 0.000 0.209 19 L C 2.458 179.322 176.870 -0.010 0.000 1.083 19 L CA 0.765 55.586 54.840 -0.031 0.000 0.752 19 L CB -0.298 41.746 42.059 -0.026 0.000 0.899 19 L HN 0.035 nan 8.230 nan 0.000 0.433 20 V N 0.424 120.351 119.914 0.021 0.000 2.379 20 V HA -0.245 3.891 4.120 0.027 0.000 0.245 20 V C 2.514 178.683 176.094 0.125 0.000 1.044 20 V CA 2.003 64.361 62.300 0.097 0.000 1.036 20 V CB -0.487 31.377 31.823 0.069 0.000 0.664 20 V HN 0.537 nan 8.190 nan 0.000 0.453 21 K N 0.512 120.955 120.400 0.072 0.000 2.097 21 K HA -0.171 4.165 4.320 0.027 0.000 0.205 21 K C 1.530 178.159 176.600 0.049 0.000 1.050 21 K CA 2.118 58.456 56.287 0.086 0.000 0.938 21 K CB -0.543 32.012 32.500 0.091 0.000 0.718 21 K HN 0.327 nan 8.250 nan 0.000 0.442 22 D N 0.706 121.106 120.400 0.001 0.000 2.097 22 D HA -0.108 4.548 4.640 0.027 0.000 0.197 22 D C 1.720 177.972 176.300 -0.081 0.000 0.984 22 D CA 0.936 54.916 54.000 -0.032 0.000 0.826 22 D CB -0.095 40.679 40.800 -0.044 0.000 0.973 22 D HN 0.109 nan 8.370 nan 0.000 0.460 23 K N -0.019 120.299 120.400 -0.137 0.000 2.057 23 K HA -0.115 4.221 4.320 0.027 0.000 0.207 23 K C 1.198 177.490 176.600 -0.512 0.000 1.049 23 K CA 1.010 57.078 56.287 -0.366 0.000 0.931 23 K CB -0.230 31.965 32.500 -0.510 0.000 0.714 23 K HN 0.301 nan 8.250 nan 0.000 0.440 24 Y N 0.148 120.431 120.300 -0.028 0.000 2.507 24 Y HA 0.179 4.745 4.550 0.026 0.000 0.254 24 Y C 0.480 176.375 175.900 -0.008 0.000 1.171 24 Y CA -0.165 57.921 58.100 -0.024 0.000 1.238 24 Y CB 0.383 38.819 38.460 -0.040 0.000 1.148 24 Y HN -0.107 nan 8.280 nan 0.000 0.525 25 S N 0.976 116.716 115.700 0.066 0.000 3.706 25 S HA -0.181 4.305 4.470 0.027 0.000 0.363 25 S C -0.095 174.557 174.600 0.086 0.000 0.999 25 S CA 0.223 58.457 58.200 0.057 0.000 1.143 25 S CB -1.905 61.318 63.200 0.039 0.000 0.902 25 S HN 0.327 nan 8.310 nan 0.000 0.476 26 L N 0.481 121.769 121.223 0.108 0.000 2.379 26 L HA 0.683 5.039 4.340 0.027 0.000 0.269 26 L C 0.804 177.755 176.870 0.135 0.000 1.084 26 L CA -0.605 54.308 54.840 0.121 0.000 0.802 26 L CB 0.858 42.996 42.059 0.130 0.000 1.175 26 L HN 0.380 nan 8.230 nan 0.000 0.448 27 A N 0.646 123.562 122.820 0.159 0.000 2.409 27 A HA 0.180 4.516 4.320 0.027 0.000 0.267 27 A C -0.510 177.186 177.584 0.187 0.000 1.127 27 A CA -0.121 52.009 52.037 0.155 0.000 0.795 27 A CB -0.326 18.760 19.000 0.143 0.000 1.061 27 A HN 0.747 nan 8.150 nan 0.000 0.502 28 H N 3.605 122.719 119.070 0.074 0.000 2.761 28 H HA 0.435 5.006 4.556 0.026 0.000 0.284 28 H C -0.685 174.670 175.328 0.044 0.000 1.105 28 H CA -0.805 55.281 56.048 0.063 0.000 1.352 28 H CB 0.093 29.878 29.762 0.039 0.000 1.423 28 H HN 0.390 nan 8.280 nan 0.000 0.464 29 I N 5.520 125.881 120.570 -0.348 0.000 2.328 29 I HA 0.185 4.371 4.170 0.027 0.000 0.287 29 I C -0.025 175.847 176.117 -0.408 0.000 1.012 29 I CA -0.742 60.377 61.300 -0.301 0.000 1.195 29 I CB 0.541 38.421 38.000 -0.200 0.000 1.350 29 I HN 0.727 nan 8.210 nan 0.000 0.464 30 E N 3.717 123.715 120.200 -0.337 0.000 2.256 30 E HA 0.443 4.809 4.350 0.027 0.000 0.267 30 E C 0.424 176.939 176.600 -0.141 0.000 0.892 30 E CA -0.767 55.488 56.400 -0.241 0.000 0.775 30 E CB 1.648 31.237 29.700 -0.186 0.000 1.207 30 E HN 0.406 nan 8.360 nan 0.000 0.420 31 S N 2.124 117.754 115.700 -0.118 0.000 2.383 31 S HA -0.165 4.321 4.470 0.027 0.000 0.229 31 S C 1.868 176.344 174.600 -0.208 0.000 1.030 31 S CA 0.975 59.088 58.200 -0.145 0.000 1.002 31 S CB -0.882 62.270 63.200 -0.080 0.000 0.829 31 S HN 0.732 nan 8.310 nan 0.000 0.467 32 G N 1.751 110.451 108.800 -0.167 0.000 2.440 32 G HA2 0.013 3.989 3.960 0.027 0.000 0.218 32 G HA3 0.013 3.989 3.960 0.027 0.000 0.218 32 G C 1.437 176.317 174.900 -0.033 0.000 1.154 32 G CA 0.745 45.761 45.100 -0.140 0.000 0.767 32 G HN 0.621 nan 8.290 nan 0.000 0.552 33 G N 0.891 109.681 108.800 -0.017 0.000 2.422 33 G HA2 -0.122 3.854 3.960 0.027 0.000 0.218 33 G HA3 -0.122 3.854 3.960 0.027 0.000 0.218 33 G C 1.754 176.690 174.900 0.061 0.000 1.140 33 G CA 0.731 45.842 45.100 0.018 0.000 0.775 33 G HN 0.456 nan 8.290 nan 0.000 0.545 34 I N 0.058 120.668 120.570 0.066 0.000 2.118 34 I HA -0.203 3.983 4.170 0.027 0.000 0.241 34 I C 2.458 178.774 176.117 0.332 0.000 1.070 34 I CA 1.076 62.476 61.300 0.167 0.000 1.327 34 I CB -0.347 37.713 38.000 0.100 0.000 1.034 34 I HN 0.032 nan 8.210 nan 0.000 0.405 35 F N 1.125 121.072 119.950 -0.004 0.000 2.102 35 F HA -0.168 4.376 4.527 0.028 0.000 0.298 35 F C 2.725 178.548 175.800 0.037 0.000 1.105 35 F CA 1.309 59.318 58.000 0.015 0.000 1.239 35 F CB -1.028 37.968 39.000 -0.007 0.000 0.991 35 F HN -0.056 nan 8.300 nan 0.000 0.474 36 R N 0.097 120.723 120.500 0.211 0.000 2.091 36 R HA -0.225 4.130 4.340 0.027 0.000 0.238 36 R C 2.202 178.541 176.300 0.064 0.000 1.136 36 R CA 1.712 57.878 56.100 0.111 0.000 0.959 36 R CB -0.622 29.720 30.300 0.071 0.000 0.856 36 R HN 0.414 nan 8.270 nan 0.000 0.437 37 E N -0.102 120.128 120.200 0.050 0.000 2.058 37 E HA -0.235 4.131 4.350 0.027 0.000 0.194 37 E C 1.698 178.239 176.600 -0.098 0.000 0.997 37 E CA 1.352 57.723 56.400 -0.049 0.000 0.801 37 E CB 0.053 29.692 29.700 -0.102 0.000 0.746 37 E HN 0.506 nan 8.360 nan 0.000 0.450 38 H N -0.863 118.185 119.070 -0.036 0.000 2.388 38 H HA 0.024 4.596 4.556 0.026 0.000 0.304 38 H C 2.310 177.590 175.328 -0.080 0.000 1.049 38 H CA 1.053 57.054 56.048 -0.078 0.000 1.371 38 H CB 0.186 29.867 29.762 -0.136 0.000 1.436 38 H HN 0.176 nan 8.280 nan 0.000 0.544 39 I N 0.572 121.174 120.570 0.054 0.000 2.163 39 I HA -0.127 4.059 4.170 0.027 0.000 0.240 39 I C 2.803 178.933 176.117 0.022 0.000 1.081 39 I CA 1.428 62.732 61.300 0.006 0.000 1.353 39 I CB -0.675 37.323 38.000 -0.004 0.000 1.054 39 I HN 0.216 nan 8.210 nan 0.000 0.407 40 G N -0.174 108.648 108.800 0.036 0.000 2.421 40 G HA2 -0.168 3.808 3.960 0.027 0.000 0.216 40 G HA3 -0.168 3.808 3.960 0.027 0.000 0.216 40 G C 1.723 176.624 174.900 0.002 0.000 1.171 40 G CA 0.740 45.853 45.100 0.022 0.000 0.775 40 G HN 0.519 nan 8.290 nan 0.000 0.543 41 G N -0.215 108.576 108.800 -0.014 0.000 2.848 41 G HA2 0.361 4.337 3.960 0.027 0.000 0.208 41 G HA3 0.361 4.337 3.960 0.027 0.000 0.208 41 G C 1.210 176.092 174.900 -0.030 0.000 1.152 41 G CA 0.545 45.624 45.100 -0.034 0.000 0.789 41 G HN 1.395 nan 8.290 nan 0.000 0.531 42 G N 0.789 109.581 108.800 -0.013 0.000 2.295 42 G HA2 -0.205 3.771 3.960 0.027 0.000 0.287 42 G HA3 -0.205 3.771 3.960 0.027 0.000 0.287 42 G C 0.587 175.481 174.900 -0.009 0.000 1.055 42 G CA 0.720 45.815 45.100 -0.008 0.000 0.922 42 G HN 1.248 nan 8.290 nan 0.000 0.503 43 T N -3.135 111.418 114.554 -0.003 0.000 2.734 43 T HA 0.375 4.741 4.350 0.027 0.000 0.314 43 T C 1.271 175.987 174.700 0.026 0.000 1.057 43 T CA 0.641 62.748 62.100 0.012 0.000 1.047 43 T CB 1.254 70.155 68.868 0.054 0.000 0.991 43 T HN 0.357 nan 8.240 nan 0.000 0.540 44 E N 0.130 120.343 120.200 0.022 0.000 2.070 44 E HA -0.124 4.242 4.350 0.027 0.000 0.197 44 E C 2.093 178.696 176.600 0.006 0.000 1.004 44 E CA 1.322 57.728 56.400 0.010 0.000 0.805 44 E CB -0.325 29.379 29.700 0.006 0.000 0.744 44 E HN 0.590 nan 8.360 nan 0.000 0.451 45 L N -0.106 121.124 121.223 0.012 0.000 2.056 45 L HA -0.085 4.271 4.340 0.027 0.000 0.207 45 L C 2.591 179.420 176.870 -0.068 0.000 1.078 45 L CA 1.127 55.937 54.840 -0.050 0.000 0.749 45 L CB -0.596 41.385 42.059 -0.130 0.000 0.901 45 L HN 0.228 nan 8.230 nan 0.000 0.433 46 G N 0.050 108.848 108.800 -0.002 0.000 2.422 46 G HA2 -0.233 3.743 3.960 0.027 0.000 0.218 46 G HA3 -0.233 3.743 3.960 0.027 0.000 0.218 46 G C 1.679 176.560 174.900 -0.033 0.000 1.146 46 G CA 0.543 45.623 45.100 -0.033 0.000 0.769 46 G HN 0.313 nan 8.290 nan 0.000 0.547 47 K N 0.310 120.704 120.400 -0.010 0.000 2.155 47 K HA 0.017 4.353 4.320 0.027 0.000 0.203 47 K C 2.483 179.086 176.600 0.005 0.000 1.052 47 K CA 0.834 57.118 56.287 -0.004 0.000 0.948 47 K CB -0.050 32.449 32.500 -0.003 0.000 0.728 47 K HN 0.234 nan 8.250 nan 0.000 0.448 48 K N 0.702 121.110 120.400 0.013 0.000 2.031 48 K HA -0.048 4.288 4.320 0.027 0.000 0.205 48 K C 2.294 178.976 176.600 0.136 0.000 1.049 48 K CA 1.108 57.429 56.287 0.056 0.000 0.939 48 K CB -0.141 32.399 32.500 0.066 0.000 0.717 48 K HN 0.073 nan 8.250 nan 0.000 0.438 49 A N 2.052 124.888 122.820 0.028 0.000 1.908 49 A HA -0.230 4.106 4.320 0.027 0.000 0.218 49 A C 2.060 179.698 177.584 0.090 0.000 1.181 49 A CA 1.727 53.759 52.037 -0.009 0.000 0.627 49 A CB -0.398 18.425 19.000 -0.296 0.000 0.818 49 A HN 0.215 nan 8.150 nan 0.000 0.445 50 K N -0.239 120.179 120.400 0.030 0.000 2.211 50 K HA -0.136 4.200 4.320 0.027 0.000 0.203 50 K C 1.766 178.393 176.600 0.044 0.000 1.050 50 K CA 1.304 57.611 56.287 0.034 0.000 0.945 50 K CB -0.118 32.388 32.500 0.010 0.000 0.732 50 K HN 0.670 nan 8.250 nan 0.000 0.451 51 E N -0.400 119.816 120.200 0.026 0.000 2.110 51 E HA -0.175 4.191 4.350 0.027 0.000 0.193 51 E C 1.731 178.255 176.600 -0.126 0.000 0.988 51 E CA 1.178 57.532 56.400 -0.078 0.000 0.804 51 E CB -0.129 29.473 29.700 -0.163 0.000 0.745 51 E HN 0.271 nan 8.360 nan 0.000 0.458 52 F N 0.868 120.807 119.950 -0.019 0.000 2.084 52 F HA -0.118 4.425 4.527 0.026 0.000 0.296 52 F C 2.267 178.074 175.800 0.012 0.000 1.111 52 F CA 0.868 58.866 58.000 -0.003 0.000 1.224 52 F CB -0.404 38.593 39.000 -0.004 0.000 0.991 52 F HN -0.059 nan 8.300 nan 0.000 0.471 53 I N 0.124 120.827 120.570 0.222 0.000 2.208 53 I HA -0.301 3.885 4.170 0.027 0.000 0.245 53 I C 1.632 177.806 176.117 0.095 0.000 1.097 53 I CA 1.437 62.828 61.300 0.151 0.000 1.363 53 I CB -0.482 37.600 38.000 0.136 0.000 1.051 53 I HN 0.061 nan 8.210 nan 0.000 0.413 54 D N 0.387 120.823 120.400 0.061 0.000 2.378 54 D HA -0.083 4.573 4.640 0.027 0.000 0.222 54 D C 2.021 178.330 176.300 0.015 0.000 0.980 54 D CA 0.764 54.782 54.000 0.029 0.000 0.907 54 D CB -0.090 40.715 40.800 0.009 0.000 0.899 54 D HN 0.282 nan 8.370 nan 0.000 0.527 55 R N -0.908 119.602 120.500 0.016 0.000 2.312 55 R HA 0.194 4.550 4.340 0.027 0.000 0.205 55 R C 1.109 177.431 176.300 0.037 0.000 0.904 55 R CA 0.472 56.577 56.100 0.008 0.000 1.052 55 R CB 0.659 30.951 30.300 -0.014 0.000 1.014 55 R HN 0.092 nan 8.270 nan 0.000 0.503 56 G N 1.607 110.442 108.800 0.059 0.000 2.143 56 G HA2 -0.222 3.754 3.960 0.027 0.000 0.248 56 G HA3 -0.222 3.754 3.960 0.027 0.000 0.248 56 G C -0.422 174.534 174.900 0.094 0.000 0.991 56 G CA 0.258 45.399 45.100 0.069 0.000 0.689 56 G HN 0.269 nan 8.290 nan 0.000 0.522 57 D N -0.263 120.219 120.400 0.135 0.000 2.332 57 D HA 0.574 5.230 4.640 0.027 0.000 0.252 57 D C 1.318 177.730 176.300 0.187 0.000 1.050 57 D CA -0.518 53.588 54.000 0.177 0.000 0.970 57 D CB 1.086 42.053 40.800 0.277 0.000 1.141 57 D HN 0.194 nan 8.370 nan 0.000 0.485 58 L N 0.467 121.770 121.223 0.132 0.000 2.464 58 L HA 0.169 4.525 4.340 0.027 0.000 0.264 58 L C 0.230 177.089 176.870 -0.018 0.000 1.199 58 L CA -0.762 54.133 54.840 0.092 0.000 0.818 58 L CB 0.538 42.633 42.059 0.060 0.000 1.102 58 L HN 0.002 nan 8.230 nan 0.000 0.473 59 V N 2.058 121.952 119.914 -0.034 0.000 2.555 59 V HA 0.128 4.264 4.120 0.027 0.000 0.286 59 V C -1.907 173.979 176.094 -0.347 0.000 1.044 59 V CA -1.226 60.892 62.300 -0.302 0.000 1.026 59 V CB 0.611 32.311 31.823 -0.205 0.000 0.981 59 V HN 0.640 nan 8.190 nan 0.000 0.480 60 P HA 0.170 nan 4.420 nan 0.000 0.272 60 P C 0.316 177.506 177.300 -0.183 0.000 1.223 60 P CA -0.327 62.562 63.100 -0.353 0.000 0.784 60 P CB 0.561 32.011 31.700 -0.418 0.000 0.923 61 D N 1.007 121.359 120.400 -0.079 0.000 2.221 61 D HA -0.169 4.487 4.640 0.027 0.000 0.204 61 D C 1.075 177.355 176.300 -0.034 0.000 0.982 61 D CA 1.357 55.354 54.000 -0.006 0.000 0.857 61 D CB -0.459 40.359 40.800 0.030 0.000 0.934 61 D HN 0.554 nan 8.370 nan 0.000 0.475 62 D N -0.052 120.308 120.400 -0.067 0.000 2.378 62 D HA -0.080 4.576 4.640 0.027 0.000 0.227 62 D C 1.758 178.004 176.300 -0.091 0.000 1.012 62 D CA 0.308 54.272 54.000 -0.061 0.000 0.905 62 D CB -0.305 40.469 40.800 -0.042 0.000 0.895 62 D HN 0.301 nan 8.370 nan 0.000 0.532 63 I N -0.597 119.888 120.570 -0.140 0.000 3.565 63 I HA -0.065 4.121 4.170 0.027 0.000 0.287 63 I C 1.851 177.836 176.117 -0.220 0.000 1.193 63 I CA 0.379 61.573 61.300 -0.176 0.000 1.402 63 I CB 0.002 37.873 38.000 -0.214 0.000 1.284 63 I HN -0.110 nan 8.210 nan 0.000 0.454 64 T N 1.920 116.359 114.554 -0.192 0.000 2.746 64 T HA -0.085 4.281 4.350 0.027 0.000 0.267 64 T C 1.992 176.556 174.700 -0.227 0.000 1.039 64 T CA 1.230 63.216 62.100 -0.189 0.000 1.142 64 T CB -0.012 68.850 68.868 -0.010 0.000 0.866 64 T HN 0.076 nan 8.240 nan 0.000 0.444 65 I N 1.467 121.966 120.570 -0.120 0.000 2.179 65 I HA -0.059 4.126 4.170 0.027 0.000 0.242 65 I C -0.695 175.335 176.117 -0.145 0.000 1.088 65 I CA 1.230 62.473 61.300 -0.095 0.000 1.357 65 I CB -2.370 35.643 38.000 0.021 0.000 1.051 65 I HN 0.163 nan 8.210 nan 0.000 0.409 66 P HA -0.134 nan 4.420 nan 0.000 0.216 66 P C 2.154 179.330 177.300 -0.207 0.000 1.150 66 P CA 1.515 64.533 63.100 -0.136 0.000 0.837 66 P CB -0.111 31.522 31.700 -0.111 0.000 0.786 67 M N -1.135 118.261 119.600 -0.340 0.000 2.065 67 M HA -0.151 4.345 4.480 0.027 0.000 0.259 67 M C 2.054 178.142 176.300 -0.354 0.000 1.069 67 M CA 1.762 56.708 55.300 -0.590 0.000 1.110 67 M CB -1.151 30.973 32.600 -0.794 0.000 1.328 67 M HN -0.209 nan 8.290 nan 0.000 0.405 68 V N 0.607 120.317 119.914 -0.339 0.000 2.287 68 V HA -0.283 3.853 4.120 0.027 0.000 0.248 68 V C 2.414 178.357 176.094 -0.253 0.000 1.053 68 V CA 1.507 63.608 62.300 -0.332 0.000 1.027 68 V CB -0.713 30.811 31.823 -0.498 0.000 0.646 68 V HN 0.451 nan 8.190 nan 0.000 0.447 69 L N -0.268 120.834 121.223 -0.201 0.000 2.083 69 L HA -0.163 4.193 4.340 0.027 0.000 0.209 69 L C 2.582 179.390 176.870 -0.104 0.000 1.083 69 L CA 1.917 56.665 54.840 -0.154 0.000 0.752 69 L CB -1.133 40.869 42.059 -0.094 0.000 0.899 69 L HN 0.510 nan 8.230 nan 0.000 0.433 70 E N -0.829 119.340 120.200 -0.053 0.000 2.077 70 E HA -0.179 4.187 4.350 0.027 0.000 0.193 70 E C 1.974 178.581 176.600 0.012 0.000 0.989 70 E CA 1.697 58.109 56.400 0.019 0.000 0.800 70 E CB 0.038 29.821 29.700 0.138 0.000 0.746 70 E HN 0.467 nan 8.360 nan 0.000 0.452 71 T N 1.638 116.209 114.554 0.027 0.000 2.777 71 T HA -0.091 4.275 4.350 0.027 0.000 0.266 71 T C 1.994 176.623 174.700 -0.119 0.000 1.040 71 T CA 0.686 62.766 62.100 -0.032 0.000 1.141 71 T CB -0.148 68.711 68.868 -0.015 0.000 0.868 71 T HN 0.086 nan 8.240 nan 0.000 0.444 72 L N 0.684 121.769 121.223 -0.230 0.000 2.079 72 L HA -0.118 4.238 4.340 0.027 0.000 0.210 72 L C 2.708 179.514 176.870 -0.106 0.000 1.081 72 L CA 1.463 56.085 54.840 -0.363 0.000 0.752 72 L CB -0.558 41.093 42.059 -0.680 0.000 0.896 72 L HN 0.339 nan 8.230 nan 0.000 0.433 73 E N -0.788 119.379 120.200 -0.054 0.000 2.106 73 E HA -0.192 4.174 4.350 0.027 0.000 0.192 73 E C 2.322 178.934 176.600 0.019 0.000 0.984 73 E CA 1.427 57.835 56.400 0.013 0.000 0.806 73 E CB 0.037 29.740 29.700 0.004 0.000 0.750 73 E HN 0.348 nan 8.360 nan 0.000 0.458 74 S N 0.109 115.806 115.700 -0.006 0.000 2.355 74 S HA -0.029 4.457 4.470 0.027 0.000 0.216 74 S C 1.768 176.371 174.600 0.005 0.000 1.037 74 S CA 0.575 58.770 58.200 -0.008 0.000 0.955 74 S CB 0.200 63.379 63.200 -0.036 0.000 0.877 74 S HN -0.045 nan 8.310 nan 0.000 0.488 75 K N 0.562 120.961 120.400 -0.001 0.000 2.314 75 K HA 0.239 4.575 4.320 0.027 0.000 0.198 75 K C 1.595 178.236 176.600 0.069 0.000 1.045 75 K CA 0.822 57.120 56.287 0.019 0.000 0.988 75 K CB -0.467 32.032 32.500 -0.001 0.000 0.783 75 K HN 0.448 nan 8.250 nan 0.000 0.484 76 G N 2.038 110.899 108.800 0.100 0.000 3.605 76 G HA2 -0.028 3.948 3.960 0.027 0.000 0.277 76 G HA3 -0.028 3.948 3.960 0.027 0.000 0.277 76 G C 1.010 176.083 174.900 0.288 0.000 1.093 76 G CA -0.294 44.964 45.100 0.263 0.000 0.821 76 G HN 0.283 nan 8.290 nan 0.000 0.532 77 K N 0.067 120.562 120.400 0.158 0.000 2.280 77 K HA -0.029 4.306 4.320 0.027 0.000 0.202 77 K C 0.411 177.072 176.600 0.101 0.000 1.047 77 K CA 1.155 57.518 56.287 0.127 0.000 0.942 77 K CB 0.187 32.734 32.500 0.078 0.000 0.739 77 K HN 0.018 nan 8.250 nan 0.000 0.457 78 D N 0.811 121.267 120.400 0.094 0.000 2.427 78 D HA 0.197 4.853 4.640 0.027 0.000 0.224 78 D C 0.116 176.448 176.300 0.054 0.000 1.157 78 D CA 0.394 54.432 54.000 0.064 0.000 0.828 78 D CB 0.843 41.677 40.800 0.056 0.000 0.974 78 D HN 0.414 nan 8.370 nan 0.000 0.498 79 G N 1.264 110.101 108.800 0.062 0.000 2.627 79 G HA2 0.093 4.069 3.960 0.027 0.000 0.680 79 G HA3 0.093 4.069 3.960 0.027 0.000 0.680 79 G C -1.142 173.811 174.900 0.088 0.000 1.341 79 G CA -1.044 44.031 45.100 -0.042 0.000 0.835 79 G HN 0.073 nan 8.290 nan 0.000 0.643 80 W N 0.680 121.994 121.300 0.022 0.000 3.031 80 W HA 0.762 5.437 4.660 0.026 0.000 0.337 80 W C -1.697 174.826 176.519 0.007 0.000 1.187 80 W CA -1.647 55.704 57.345 0.011 0.000 1.166 80 W CB 1.852 31.305 29.460 -0.011 0.000 1.437 80 W HN 0.960 nan 8.180 nan 0.000 0.551 81 L N 3.781 125.228 121.223 0.375 0.000 2.342 81 L HA 0.501 4.857 4.340 0.027 0.000 0.276 81 L C -1.451 175.547 176.870 0.213 0.000 0.997 81 L CA -0.745 54.261 54.840 0.278 0.000 0.838 81 L CB 1.191 43.383 42.059 0.222 0.000 1.224 81 L HN 0.394 nan 8.230 nan 0.000 0.416 82 L N 5.092 126.456 121.223 0.236 0.000 2.264 82 L HA 0.602 4.958 4.340 0.027 0.000 0.289 82 L C -1.088 175.734 176.870 -0.080 0.000 1.044 82 L CA 0.304 55.146 54.840 0.004 0.000 0.807 82 L CB 1.053 43.092 42.059 -0.034 0.000 1.192 82 L HN 0.696 nan 8.230 nan 0.000 0.425 83 D N 3.541 123.864 120.400 -0.127 0.000 2.696 83 D HA 0.600 5.256 4.640 0.027 0.000 0.251 83 D C 0.614 176.870 176.300 -0.074 0.000 1.188 83 D CA 0.494 54.439 54.000 -0.092 0.000 0.876 83 D CB 1.610 42.415 40.800 0.009 0.000 1.334 83 D HN 0.775 nan 8.370 nan 0.000 0.540 84 G N 2.783 111.541 108.800 -0.069 0.000 2.179 84 G HA2 -0.183 3.793 3.960 0.027 0.000 0.220 84 G HA3 -0.183 3.793 3.960 0.027 0.000 0.220 84 G C -0.142 174.794 174.900 0.061 0.000 0.990 84 G CA 0.033 45.133 45.100 -0.001 0.000 0.646 84 G HN 0.495 nan 8.290 nan 0.000 0.517 85 F N 2.699 122.574 119.950 -0.126 0.000 2.574 85 F HA 0.691 5.234 4.527 0.026 0.000 0.313 85 F C -2.425 173.323 175.800 -0.087 0.000 1.130 85 F CA -2.133 55.824 58.000 -0.071 0.000 0.936 85 F CB 2.527 41.478 39.000 -0.082 0.000 1.219 85 F HN -0.032 nan 8.300 nan 0.000 0.445 86 P HA 0.406 nan 4.420 nan 0.000 0.278 86 P C -0.633 176.490 177.300 -0.295 0.000 1.258 86 P CA -0.378 62.176 63.100 -0.910 0.000 0.811 86 P CB 1.815 33.250 31.700 -0.440 0.000 1.063 87 R N 0.188 120.487 120.500 -0.334 0.000 2.335 87 R HA 0.146 4.502 4.340 0.027 0.000 0.210 87 R C 0.347 176.579 176.300 -0.114 0.000 0.892 87 R CA 0.211 56.246 56.100 -0.108 0.000 1.048 87 R CB 0.034 30.291 30.300 -0.072 0.000 1.067 87 R HN 0.646 nan 8.270 nan 0.000 0.524 88 N N -1.924 116.683 118.700 -0.156 0.000 2.902 88 N HA 0.047 4.803 4.740 0.027 0.000 0.268 88 N C 0.493 175.902 175.510 -0.169 0.000 1.450 88 N CA -0.534 52.429 53.050 -0.145 0.000 0.819 88 N CB 0.588 39.008 38.487 -0.113 0.000 1.540 88 N HN -0.191 nan 8.380 nan 0.000 0.545 89 T N -2.826 111.616 114.554 -0.187 0.000 2.857 89 T HA -0.067 4.299 4.350 0.027 0.000 0.266 89 T C 1.652 176.183 174.700 -0.282 0.000 1.048 89 T CA 1.251 63.189 62.100 -0.270 0.000 1.139 89 T CB -0.640 68.072 68.868 -0.259 0.000 0.874 89 T HN 0.220 nan 8.240 nan 0.000 0.455 90 V N 2.149 121.955 119.914 -0.180 0.000 2.295 90 V HA -0.226 3.910 4.120 0.027 0.000 0.246 90 V C 2.944 178.979 176.094 -0.099 0.000 1.049 90 V CA 1.986 64.208 62.300 -0.130 0.000 1.024 90 V CB -0.891 30.885 31.823 -0.079 0.000 0.648 90 V HN 0.517 nan 8.190 nan 0.000 0.447 91 Q N -0.261 119.480 119.800 -0.099 0.000 2.084 91 Q HA -0.172 4.184 4.340 0.027 0.000 0.202 91 Q C 2.411 178.391 176.000 -0.033 0.000 0.978 91 Q CA 1.767 57.529 55.803 -0.068 0.000 0.844 91 Q CB -0.429 28.141 28.738 -0.281 0.000 0.898 91 Q HN 0.684 nan 8.270 nan 0.000 0.426 92 A N 0.947 123.713 122.820 -0.091 0.000 1.902 92 A HA -0.273 4.063 4.320 0.027 0.000 0.217 92 A C 2.006 179.632 177.584 0.070 0.000 1.181 92 A CA 1.684 53.765 52.037 0.074 0.000 0.623 92 A CB -0.558 18.405 19.000 -0.061 0.000 0.818 92 A HN 0.414 nan 8.150 nan 0.000 0.443 93 Q N -0.281 119.359 119.800 -0.267 0.000 2.083 93 Q HA -0.154 4.202 4.340 0.027 0.000 0.198 93 Q C 1.924 178.025 176.000 0.169 0.000 0.969 93 Q CA 1.622 57.355 55.803 -0.116 0.000 0.838 93 Q CB -0.122 28.449 28.738 -0.279 0.000 0.900 93 Q HN 0.659 nan 8.270 nan 0.000 0.436 94 K N 0.201 120.660 120.400 0.098 0.000 2.097 94 K HA -0.171 4.165 4.320 0.027 0.000 0.206 94 K C 2.119 178.832 176.600 0.188 0.000 1.049 94 K CA 1.212 57.574 56.287 0.125 0.000 0.933 94 K CB -0.182 32.372 32.500 0.090 0.000 0.717 94 K HN 0.180 nan 8.250 nan 0.000 0.442 95 L N 0.564 121.949 121.223 0.271 0.000 2.017 95 L HA -0.140 4.216 4.340 0.027 0.000 0.208 95 L C 2.062 179.144 176.870 0.354 0.000 1.073 95 L CA 1.511 56.546 54.840 0.324 0.000 0.745 95 L CB -0.579 41.746 42.059 0.443 0.000 0.894 95 L HN 0.075 nan 8.230 nan 0.000 0.432 96 F N 0.893 121.055 119.950 0.354 0.000 2.095 96 F HA -0.243 4.300 4.527 0.027 0.000 0.298 96 F C 2.315 178.253 175.800 0.231 0.000 1.104 96 F CA 2.219 60.436 58.000 0.362 0.000 1.232 96 F CB -0.357 38.916 39.000 0.455 0.000 0.987 96 F HN 0.274 nan 8.300 nan 0.000 0.475 97 E N -0.098 120.147 120.200 0.074 0.000 2.150 97 E HA -0.140 4.226 4.350 0.027 0.000 0.193 97 E C 2.341 178.897 176.600 -0.074 0.000 0.985 97 E CA 0.918 57.282 56.400 -0.061 0.000 0.814 97 E CB -0.380 29.361 29.700 0.069 0.000 0.752 97 E HN 0.493 nan 8.360 nan 0.000 0.466 98 A N 1.003 123.823 122.820 -0.001 0.000 1.897 98 A HA -0.111 4.225 4.320 0.027 0.000 0.215 98 A C 2.153 179.722 177.584 -0.024 0.000 1.181 98 A CA 0.832 52.866 52.037 -0.004 0.000 0.620 98 A CB -0.496 18.517 19.000 0.022 0.000 0.821 98 A HN 0.117 nan 8.150 nan 0.000 0.443 99 L N -0.666 120.546 121.223 -0.018 0.000 2.046 99 L HA -0.246 4.110 4.340 0.027 0.000 0.208 99 L C 2.936 179.763 176.870 -0.071 0.000 1.077 99 L CA 1.449 56.288 54.840 -0.001 0.000 0.747 99 L CB -0.594 41.514 42.059 0.082 0.000 0.896 99 L HN 0.472 nan 8.230 nan 0.000 0.432 100 Q N -0.081 119.587 119.800 -0.221 0.000 2.096 100 Q HA -0.251 4.105 4.340 0.027 0.000 0.204 100 Q C 2.410 178.353 176.000 -0.094 0.000 0.982 100 Q CA 2.136 57.815 55.803 -0.207 0.000 0.850 100 Q CB -0.276 28.248 28.738 -0.357 0.000 0.901 100 Q HN 0.696 nan 8.270 nan 0.000 0.422 101 E N 1.562 121.715 120.200 -0.078 0.000 2.204 101 E HA -0.161 4.205 4.350 0.027 0.000 0.195 101 E C 1.610 178.198 176.600 -0.019 0.000 0.990 101 E CA 1.108 57.486 56.400 -0.038 0.000 0.821 101 E CB -0.200 29.483 29.700 -0.027 0.000 0.750 101 E HN 0.081 nan 8.360 nan 0.000 0.477 102 K N -1.434 118.958 120.400 -0.013 0.000 2.358 102 K HA 0.248 4.584 4.320 0.027 0.000 0.197 102 K C 1.257 177.868 176.600 0.019 0.000 1.025 102 K CA 0.417 56.707 56.287 0.006 0.000 1.104 102 K CB 0.643 33.151 32.500 0.014 0.000 0.855 102 K HN 0.537 nan 8.250 nan 0.000 0.531 103 G N 2.245 111.052 108.800 0.011 0.000 2.198 103 G HA2 -0.301 3.675 3.960 0.027 0.000 0.260 103 G HA3 -0.301 3.675 3.960 0.027 0.000 0.260 103 G C -0.022 174.906 174.900 0.046 0.000 1.025 103 G CA 0.455 45.567 45.100 0.021 0.000 0.769 103 G HN 0.328 nan 8.290 nan 0.000 0.507 104 M N 0.586 120.227 119.600 0.069 0.000 2.113 104 M HA 0.445 4.941 4.480 0.027 0.000 0.352 104 M C -0.155 176.221 176.300 0.126 0.000 1.170 104 M CA -0.654 54.724 55.300 0.130 0.000 1.053 104 M CB 0.537 33.261 32.600 0.206 0.000 1.601 104 M HN -0.103 nan 8.290 nan 0.000 0.459 105 K N 5.397 125.842 120.400 0.076 0.000 2.156 105 K HA 0.492 4.828 4.320 0.027 0.000 0.271 105 K C -0.733 175.848 176.600 -0.031 0.000 0.995 105 K CA -0.371 55.944 56.287 0.048 0.000 0.890 105 K CB 1.262 33.773 32.500 0.020 0.000 1.073 105 K HN 0.730 nan 8.250 nan 0.000 0.454 106 I N 3.018 123.580 120.570 -0.014 0.000 2.474 106 I HA 0.037 4.222 4.170 0.027 0.000 0.287 106 I C 1.361 177.364 176.117 -0.190 0.000 1.048 106 I CA -0.031 61.144 61.300 -0.208 0.000 1.383 106 I CB 0.579 38.318 38.000 -0.434 0.000 1.412 106 I HN 0.485 nan 8.210 nan 0.000 0.531 107 N N 4.725 123.259 118.700 -0.278 0.000 2.510 107 N HA 0.218 4.973 4.740 0.027 0.000 0.186 107 N C -0.471 174.656 175.510 -0.638 0.000 1.051 107 N CA 0.672 53.491 53.050 -0.384 0.000 0.877 107 N CB 0.734 39.024 38.487 -0.328 0.000 1.183 107 N HN 0.314 nan 8.380 nan 0.000 0.443 108 F N 0.048 119.935 119.950 -0.106 0.000 2.601 108 F HA 0.475 5.018 4.527 0.027 0.000 0.309 108 F C -0.582 175.159 175.800 -0.098 0.000 1.089 108 F CA -0.944 57.035 58.000 -0.036 0.000 0.940 108 F CB 2.191 41.137 39.000 -0.090 0.000 1.273 108 F HN -0.429 nan 8.300 nan 0.000 0.450 109 V N 3.835 123.863 119.914 0.188 0.000 2.531 109 V HA 0.488 4.624 4.120 0.027 0.000 0.301 109 V C -0.447 175.607 176.094 -0.068 0.000 1.034 109 V CA -0.675 61.664 62.300 0.064 0.000 0.865 109 V CB 2.006 33.962 31.823 0.221 0.000 0.995 109 V HN 0.538 nan 8.190 nan 0.000 0.424 110 I N 4.021 124.564 120.570 -0.043 0.000 2.377 110 I HA 0.507 4.693 4.170 0.027 0.000 0.293 110 I C -0.046 176.052 176.117 -0.032 0.000 0.987 110 I CA -0.268 60.978 61.300 -0.091 0.000 1.185 110 I CB 1.700 39.680 38.000 -0.034 0.000 1.341 110 I HN 0.648 nan 8.210 nan 0.000 0.455 111 E N 7.376 127.514 120.200 -0.103 0.000 2.224 111 E HA 0.471 4.837 4.350 0.027 0.000 0.265 111 E C -1.322 175.331 176.600 0.089 0.000 0.878 111 E CA -0.690 55.759 56.400 0.081 0.000 0.759 111 E CB 1.687 31.459 29.700 0.119 0.000 1.164 111 E HN 0.501 nan 8.360 nan 0.000 0.414 112 I N 4.861 125.498 120.570 0.112 0.000 2.325 112 I HA 0.183 4.369 4.170 0.027 0.000 0.291 112 I C -0.527 175.650 176.117 0.100 0.000 1.019 112 I CA -0.687 60.660 61.300 0.078 0.000 1.302 112 I CB 0.715 38.740 38.000 0.041 0.000 1.401 112 I HN 0.381 nan 8.210 nan 0.000 0.485 113 L N 7.714 129.002 121.223 0.109 0.000 2.295 113 L HA 0.588 4.944 4.340 0.027 0.000 0.285 113 L C -0.685 176.254 176.870 0.116 0.000 1.035 113 L CA -0.253 54.672 54.840 0.141 0.000 0.806 113 L CB 1.495 43.641 42.059 0.145 0.000 1.214 113 L HN 0.421 nan 8.230 nan 0.000 0.426 114 L N 5.484 126.796 121.223 0.148 0.000 2.549 114 L HA 0.645 5.001 4.340 0.027 0.000 0.259 114 L C -2.500 174.474 176.870 0.173 0.000 0.934 114 L CA -1.204 53.709 54.840 0.122 0.000 0.865 114 L CB 2.231 44.340 42.059 0.085 0.000 1.352 114 L HN 0.315 nan 8.230 nan 0.000 0.410 115 P HA 0.207 nan 4.420 nan 0.000 0.268 115 P C 0.240 177.457 177.300 -0.137 0.000 1.205 115 P CA -0.228 62.878 63.100 0.010 0.000 0.771 115 P CB 0.629 32.312 31.700 -0.028 0.000 0.858 116 R N 3.037 123.239 120.500 -0.497 0.000 2.103 116 R HA -0.221 4.135 4.340 0.027 0.000 0.242 116 R C 1.407 177.474 176.300 -0.388 0.000 1.142 116 R CA 1.821 57.390 56.100 -0.886 0.000 0.960 116 R CB -0.176 29.277 30.300 -1.413 0.000 0.858 116 R HN 0.508 nan 8.270 nan 0.000 0.439 117 E N -0.201 119.850 120.200 -0.250 0.000 2.110 117 E HA -0.144 4.222 4.350 0.027 0.000 0.193 117 E C 2.045 178.563 176.600 -0.137 0.000 0.988 117 E CA 1.442 57.747 56.400 -0.158 0.000 0.804 117 E CB 0.079 29.699 29.700 -0.134 0.000 0.745 117 E HN 0.221 nan 8.360 nan 0.000 0.458 118 V N 1.544 121.388 119.914 -0.116 0.000 2.270 118 V HA -0.274 3.862 4.120 0.027 0.000 0.245 118 V C 2.417 178.489 176.094 -0.036 0.000 1.043 118 V CA 1.853 64.105 62.300 -0.079 0.000 1.014 118 V CB -0.816 30.983 31.823 -0.039 0.000 0.645 118 V HN 0.293 nan 8.190 nan 0.000 0.447 119 A N 0.038 122.847 122.820 -0.019 0.000 1.892 119 A HA -0.332 4.004 4.320 0.027 0.000 0.218 119 A C 2.354 180.033 177.584 0.158 0.000 1.188 119 A CA 2.572 54.646 52.037 0.061 0.000 0.631 119 A CB -0.589 18.414 19.000 0.004 0.000 0.822 119 A HN 0.553 nan 8.150 nan 0.000 0.447 120 K N -0.738 119.763 120.400 0.169 0.000 2.026 120 K HA -0.198 4.138 4.320 0.027 0.000 0.208 120 K C 1.790 178.419 176.600 0.049 0.000 1.048 120 K CA 1.622 58.009 56.287 0.167 0.000 0.929 120 K CB -0.247 32.326 32.500 0.122 0.000 0.713 120 K HN 0.423 nan 8.250 nan 0.000 0.439 121 N N 0.992 119.648 118.700 -0.073 0.000 2.166 121 N HA -0.128 4.628 4.740 0.027 0.000 0.186 121 N C 1.753 177.320 175.510 0.094 0.000 1.019 121 N CA 1.097 54.017 53.050 -0.216 0.000 0.856 121 N CB -0.168 37.916 38.487 -0.672 0.000 0.993 121 N HN 0.259 nan 8.380 nan 0.000 0.426 122 R N 0.377 120.930 120.500 0.090 0.000 2.096 122 R HA 0.002 4.358 4.340 0.027 0.000 0.235 122 R C 2.189 178.579 176.300 0.151 0.000 1.127 122 R CA 0.852 57.045 56.100 0.156 0.000 0.968 122 R CB -0.269 30.092 30.300 0.102 0.000 0.861 122 R HN 0.264 nan 8.270 nan 0.000 0.440 123 I N 0.429 121.073 120.570 0.124 0.000 2.163 123 I HA -0.269 3.917 4.170 0.027 0.000 0.240 123 I C 2.367 178.552 176.117 0.114 0.000 1.081 123 I CA 1.399 62.757 61.300 0.096 0.000 1.353 123 I CB -0.157 37.884 38.000 0.068 0.000 1.054 123 I HN 0.135 nan 8.210 nan 0.000 0.407 124 M N 0.175 119.867 119.600 0.154 0.000 2.374 124 M HA -0.048 4.448 4.480 0.027 0.000 0.264 124 M C 2.095 178.514 176.300 0.199 0.000 1.067 124 M CA 1.447 56.849 55.300 0.169 0.000 1.103 124 M CB -0.601 32.119 32.600 0.201 0.000 1.402 124 M HN 0.357 nan 8.290 nan 0.000 0.444 125 G N 0.351 109.326 108.800 0.291 0.000 2.712 125 G HA2 -0.004 3.972 3.960 0.027 0.000 0.212 125 G HA3 -0.004 3.972 3.960 0.027 0.000 0.212 125 G C 0.574 175.476 174.900 0.003 0.000 1.142 125 G CA -0.305 44.851 45.100 0.094 0.000 0.789 125 G HN 0.341 nan 8.290 nan 0.000 0.535 126 R N 0.687 121.217 120.500 0.050 0.000 2.570 126 R HA 0.342 4.698 4.340 0.027 0.000 0.277 126 R C -0.234 176.065 176.300 -0.001 0.000 1.039 126 R CA 0.219 56.333 56.100 0.023 0.000 1.065 126 R CB 0.446 30.766 30.300 0.033 0.000 0.964 126 R HN -0.013 nan 8.270 nan 0.000 0.428 127 R N 2.691 123.186 120.500 -0.008 0.000 2.575 127 R HA 0.395 4.751 4.340 0.027 0.000 0.293 127 R C -0.709 175.592 176.300 0.001 0.000 0.983 127 R CA -0.976 55.117 56.100 -0.012 0.000 0.887 127 R CB 1.609 31.893 30.300 -0.027 0.000 1.184 127 R HN 0.413 nan 8.270 nan 0.000 0.445 128 I N 1.805 122.375 120.570 -0.000 0.000 2.359 128 I HA 0.196 4.382 4.170 0.027 0.000 0.294 128 I C 0.839 176.957 176.117 0.001 0.000 0.987 128 I CA -1.499 59.801 61.300 0.000 0.000 1.225 128 I CB 1.119 39.115 38.000 -0.007 0.000 1.366 128 I HN 0.520 nan 8.210 nan 0.000 0.466 129 C N 6.793 126.096 119.300 0.007 0.000 2.632 129 C HA 0.101 4.577 4.460 0.027 0.000 0.415 129 C C 2.078 177.055 174.990 -0.023 0.000 1.332 129 C CA -0.324 58.700 59.018 0.010 0.000 1.874 129 C CB -0.437 27.335 27.740 0.053 0.000 2.596 129 C HN 0.957 nan 8.230 nan 0.000 0.590 130 K N 3.302 123.695 120.400 -0.011 0.000 2.147 130 K HA -0.110 4.226 4.320 0.027 0.000 0.205 130 K C 1.547 178.127 176.600 -0.034 0.000 1.049 130 K CA 1.840 58.115 56.287 -0.020 0.000 0.936 130 K CB 0.048 32.543 32.500 -0.008 0.000 0.722 130 K HN 0.751 nan 8.250 nan 0.000 0.446 131 N N 0.462 119.142 118.700 -0.034 0.000 2.290 131 N HA -0.092 4.664 4.740 0.027 0.000 0.179 131 N C 0.074 175.509 175.510 -0.126 0.000 1.016 131 N CA 0.747 53.769 53.050 -0.046 0.000 0.871 131 N CB 0.045 38.534 38.487 0.004 0.000 0.987 131 N HN 0.114 nan 8.380 nan 0.000 0.431 132 N N -0.347 118.206 118.700 -0.245 0.000 2.572 132 N HA 0.157 4.913 4.740 0.027 0.000 0.287 132 N C -2.536 172.761 175.510 -0.356 0.000 1.136 132 N CA -1.272 51.542 53.050 -0.393 0.000 0.900 132 N CB 2.037 40.056 38.487 -0.781 0.000 1.484 132 N HN -0.154 nan 8.380 nan 0.000 0.526 133 P HA 0.018 nan 4.420 nan 0.000 0.237 133 P C 0.336 177.588 177.300 -0.081 0.000 1.178 133 P CA 0.561 63.599 63.100 -0.103 0.000 0.766 133 P CB 0.541 32.202 31.700 -0.064 0.000 0.876 134 N N -0.602 118.028 118.700 -0.117 0.000 2.396 134 N HA -0.088 4.668 4.740 0.027 0.000 0.180 134 N C 0.533 176.080 175.510 0.061 0.000 1.028 134 N CA 0.497 53.529 53.050 -0.030 0.000 0.893 134 N CB -1.027 37.452 38.487 -0.013 0.000 0.967 134 N HN 0.484 nan 8.380 nan 0.000 0.440 135 H N 1.122 120.188 119.070 -0.006 0.000 3.017 135 H HA 0.134 4.706 4.556 0.025 0.000 0.276 135 H C -2.011 173.313 175.328 -0.006 0.000 1.062 135 H CA -1.752 54.292 56.048 -0.006 0.000 1.486 135 H CB 0.327 30.084 29.762 -0.007 0.000 1.507 135 H HN 0.067 nan 8.280 nan 0.000 0.508 136 P HA 0.091 nan 4.420 nan 0.000 0.276 136 P C -0.871 176.452 177.300 0.039 0.000 1.243 136 P CA -0.195 62.939 63.100 0.056 0.000 0.768 136 P CB 0.738 32.460 31.700 0.037 0.000 0.856 137 N N 2.060 120.778 118.700 0.030 0.000 2.260 137 N HA 0.467 5.223 4.740 0.027 0.000 0.293 137 N C -1.324 174.185 175.510 -0.000 0.000 1.058 137 N CA -0.665 52.391 53.050 0.010 0.000 0.824 137 N CB 1.468 39.959 38.487 0.007 0.000 1.551 137 N HN 0.224 nan 8.380 nan 0.000 0.475 138 N N 2.043 120.735 118.700 -0.013 0.000 2.542 138 N HA 0.192 4.948 4.740 0.027 0.000 0.288 138 N C 0.262 175.729 175.510 -0.071 0.000 1.115 138 N CA -0.427 52.612 53.050 -0.019 0.000 0.924 138 N CB 1.265 39.772 38.487 0.033 0.000 1.526 138 N HN 0.673 nan 8.380 nan 0.000 0.515 139 I N -0.379 120.073 120.570 -0.197 0.000 2.700 139 I HA 0.021 4.207 4.170 0.027 0.000 0.261 139 I C 0.106 176.006 176.117 -0.361 0.000 1.219 139 I CA 1.226 62.316 61.300 -0.350 0.000 1.463 139 I CB -0.229 37.451 38.000 -0.533 0.000 1.092 139 I HN 0.165 nan 8.210 nan 0.000 0.452 140 F N 1.832 121.790 119.950 0.012 0.000 2.653 140 F HA 0.483 5.012 4.527 0.003 0.000 0.304 140 F C 0.537 176.345 175.800 0.013 0.000 1.092 140 F CA -0.640 57.368 58.000 0.013 0.000 1.279 140 F CB 0.170 39.179 39.000 0.015 0.000 1.044 140 F HN -0.068 nan 8.300 nan 0.000 0.564 141 I N -0.114 120.545 120.570 0.148 0.000 2.420 141 I HA 0.144 4.330 4.170 0.027 0.000 0.282 141 I C 0.533 176.684 176.117 0.057 0.000 1.019 141 I CA -0.365 60.992 61.300 0.095 0.000 1.130 141 I CB 1.557 39.603 38.000 0.076 0.000 1.262 141 I HN -0.181 nan 8.210 nan 0.000 0.454 142 D N 4.603 125.035 120.400 0.054 0.000 2.123 142 D HA -0.190 4.466 4.640 0.027 0.000 0.196 142 D C 2.151 178.464 176.300 0.021 0.000 0.992 142 D CA 1.908 55.929 54.000 0.035 0.000 0.833 142 D CB 0.446 41.266 40.800 0.033 0.000 0.954 142 D HN 0.672 nan 8.370 nan 0.000 0.455 143 A N 0.036 122.869 122.820 0.022 0.000 2.070 143 A HA -0.028 4.308 4.320 0.027 0.000 0.220 143 A C 1.774 179.362 177.584 0.007 0.000 1.159 143 A CA 1.165 53.210 52.037 0.013 0.000 0.656 143 A CB -0.639 18.369 19.000 0.013 0.000 0.800 143 A HN 0.525 nan 8.150 nan 0.000 0.453 144 I N -4.287 116.288 120.570 0.010 0.000 3.491 144 I HA 0.334 4.520 4.170 0.027 0.000 0.332 144 I C -0.331 175.784 176.117 -0.004 0.000 1.565 144 I CA -0.730 60.572 61.300 0.003 0.000 1.050 144 I CB 0.207 38.213 38.000 0.010 0.000 1.348 144 I HN -0.176 nan 8.210 nan 0.000 0.506 145 K N 2.588 122.983 120.400 -0.008 0.000 2.469 145 K HA 0.218 4.554 4.320 0.027 0.000 0.274 145 K C -2.176 174.408 176.600 -0.027 0.000 0.983 145 K CA -1.146 55.127 56.287 -0.024 0.000 0.974 145 K CB 0.088 32.576 32.500 -0.021 0.000 0.913 145 K HN 0.089 nan 8.250 nan 0.000 0.493 146 P HA -0.035 nan 4.420 nan 0.000 0.273 146 P C -0.869 176.414 177.300 -0.028 0.000 1.250 146 P CA -0.293 62.789 63.100 -0.031 0.000 0.793 146 P CB 0.405 32.082 31.700 -0.039 0.000 1.011 147 N N 0.654 119.340 118.700 -0.023 0.000 2.719 147 N HA 0.215 4.971 4.740 0.027 0.000 0.243 147 N C 0.862 176.361 175.510 -0.019 0.000 1.104 147 N CA 0.130 53.168 53.050 -0.020 0.000 0.981 147 N CB -0.493 37.983 38.487 -0.019 0.000 1.290 147 N HN 0.605 nan 8.380 nan 0.000 0.513 148 G N 3.666 112.453 108.800 -0.022 0.000 2.602 148 G HA2 -0.349 3.627 3.960 0.027 0.000 0.310 148 G HA3 -0.349 3.627 3.960 0.027 0.000 0.310 148 G C 0.330 175.214 174.900 -0.026 0.000 1.183 148 G CA 0.470 45.556 45.100 -0.022 0.000 0.979 148 G HN 0.632 nan 8.290 nan 0.000 0.545 149 D N 1.116 121.504 120.400 -0.021 0.000 2.339 149 D HA 0.305 4.961 4.640 0.027 0.000 0.217 149 D C 1.201 177.491 176.300 -0.016 0.000 1.050 149 D CA 1.069 55.056 54.000 -0.022 0.000 0.856 149 D CB 0.475 41.265 40.800 -0.017 0.000 0.922 149 D HN 0.775 nan 8.370 nan 0.000 0.518 150 V N -2.008 117.899 119.914 -0.013 0.000 3.019 150 V HA 0.410 4.546 4.120 0.027 0.000 0.317 150 V C 0.428 176.521 176.094 -0.002 0.000 1.094 150 V CA -1.499 60.798 62.300 -0.004 0.000 1.000 150 V CB 1.594 33.417 31.823 -0.001 0.000 1.060 150 V HN 0.010 nan 8.190 nan 0.000 0.443 151 C N 3.821 123.129 119.300 0.014 0.000 2.590 151 C HA 0.226 4.702 4.460 0.027 0.000 0.411 151 C C 2.281 177.268 174.990 -0.005 0.000 1.420 151 C CA 0.499 59.532 59.018 0.025 0.000 1.643 151 C CB -0.505 27.284 27.740 0.082 0.000 2.528 151 C HN 1.158 nan 8.230 nan 0.000 0.606 152 R N 4.075 124.563 120.500 -0.021 0.000 2.280 152 R HA -0.007 4.349 4.340 0.027 0.000 0.207 152 R C 1.035 177.288 176.300 -0.078 0.000 1.043 152 R CA 1.374 57.449 56.100 -0.040 0.000 1.006 152 R CB -0.318 29.961 30.300 -0.034 0.000 0.885 152 R HN 0.625 nan 8.270 nan 0.000 0.467 153 V N 0.719 120.552 119.914 -0.134 0.000 2.492 153 V HA -0.113 4.023 4.120 0.027 0.000 0.241 153 V C 2.169 178.134 176.094 -0.216 0.000 1.041 153 V CA 1.308 63.447 62.300 -0.268 0.000 1.057 153 V CB 0.466 31.880 31.823 -0.683 0.000 0.711 153 V HN 0.759 nan 8.190 nan 0.000 0.468 154 C N -1.290 117.931 119.300 -0.131 0.000 3.642 154 C HA 0.684 5.160 4.460 0.027 0.000 0.305 154 C C 1.770 176.766 174.990 0.011 0.000 1.492 154 C CA 0.001 59.000 59.018 -0.031 0.000 1.809 154 C CB 0.254 28.044 27.740 0.083 0.000 2.639 154 C HN 0.916 nan 8.230 nan 0.000 0.672 155 G N 0.988 109.793 108.800 0.008 0.000 2.159 155 G HA2 0.059 4.035 3.960 0.027 0.000 0.256 155 G HA3 0.059 4.035 3.960 0.027 0.000 0.256 155 G C 0.539 175.452 174.900 0.022 0.000 0.977 155 G CA 0.336 45.441 45.100 0.010 0.000 0.652 155 G HN 1.330 nan 8.290 nan 0.000 0.531 156 G N 0.047 108.874 108.800 0.045 0.000 2.636 156 G HA2 0.649 4.625 3.960 0.027 0.000 0.246 156 G HA3 0.649 4.625 3.960 0.027 0.000 0.246 156 G C 0.760 175.675 174.900 0.025 0.000 1.216 156 G CA 0.545 45.668 45.100 0.039 0.000 0.854 156 G HN 1.609 nan 8.290 nan 0.000 0.572 157 A N -0.065 122.764 122.820 0.015 0.000 2.483 157 A HA 0.503 4.839 4.320 0.027 0.000 0.238 157 A C 0.201 177.789 177.584 0.007 0.000 1.070 157 A CA 0.101 52.142 52.037 0.007 0.000 0.770 157 A CB 0.160 19.161 19.000 0.002 0.000 1.008 157 A HN 0.599 nan 8.150 nan 0.000 0.497 158 L N 1.549 122.772 121.223 0.001 0.000 2.342 158 L HA 0.634 4.990 4.340 0.027 0.000 0.271 158 L C 0.410 177.275 176.870 -0.007 0.000 1.008 158 L CA -0.357 54.481 54.840 -0.002 0.000 0.818 158 L CB 2.204 44.258 42.059 -0.008 0.000 1.296 158 L HN 0.952 nan 8.230 nan 0.000 0.427 159 S N 1.132 116.828 115.700 -0.007 0.000 2.651 159 S HA 0.880 5.366 4.470 0.027 0.000 0.279 159 S C -0.755 173.840 174.600 -0.008 0.000 1.148 159 S CA -0.772 57.423 58.200 -0.008 0.000 0.837 159 S CB 1.960 65.156 63.200 -0.006 0.000 1.138 159 S HN 0.696 nan 8.310 nan 0.000 0.478 160 A N 1.072 123.888 122.820 -0.007 0.000 2.295 160 A HA 0.761 5.097 4.320 0.027 0.000 0.318 160 A C -0.008 177.577 177.584 0.001 0.000 1.134 160 A CA -0.938 51.098 52.037 -0.002 0.000 0.827 160 A CB 0.506 19.506 19.000 -0.001 0.000 1.136 160 A HN 0.798 nan 8.150 nan 0.000 0.493 161 R N 1.147 121.650 120.500 0.005 0.000 2.368 161 R HA 0.458 4.814 4.340 0.027 0.000 0.302 161 R C 1.053 177.357 176.300 0.007 0.000 1.002 161 R CA 0.108 56.211 56.100 0.005 0.000 0.929 161 R CB 1.498 31.801 30.300 0.005 0.000 1.073 161 R HN 0.814 nan 8.270 nan 0.000 0.464 162 A N 2.678 125.501 122.820 0.005 0.000 1.908 162 A HA -0.219 4.117 4.320 0.027 0.000 0.218 162 A C 1.278 178.866 177.584 0.006 0.000 1.181 162 A CA 1.644 53.684 52.037 0.006 0.000 0.627 162 A CB -0.234 18.769 19.000 0.005 0.000 0.818 162 A HN 0.707 nan 8.150 nan 0.000 0.445 163 D N 0.103 120.506 120.400 0.004 0.000 2.178 163 D HA -0.096 4.560 4.640 0.027 0.000 0.202 163 D C 1.104 177.406 176.300 0.003 0.000 0.974 163 D CA 1.134 55.135 54.000 0.002 0.000 0.841 163 D CB -0.343 40.457 40.800 -0.000 0.000 0.953 163 D HN 0.402 nan 8.370 nan 0.000 0.478 164 D N 0.262 120.668 120.400 0.009 0.000 2.269 164 D HA -0.078 4.578 4.640 0.027 0.000 0.208 164 D C 1.532 177.848 176.300 0.026 0.000 0.963 164 D CA 0.621 54.632 54.000 0.018 0.000 0.864 164 D CB 0.076 40.892 40.800 0.027 0.000 0.936 164 D HN 0.221 nan 8.370 nan 0.000 0.505 165 Q N 0.325 120.139 119.800 0.022 0.000 2.280 165 Q HA 0.016 4.372 4.340 0.027 0.000 0.201 165 Q C -0.032 175.979 176.000 0.018 0.000 0.890 165 Q CA 0.103 55.922 55.803 0.027 0.000 0.947 165 Q CB 0.274 29.027 28.738 0.025 0.000 1.081 165 Q HN 0.162 nan 8.270 nan 0.000 0.502 166 D N 1.465 121.870 120.400 0.008 0.000 2.483 166 D HA 0.049 4.705 4.640 0.027 0.000 0.220 166 D C 0.520 176.818 176.300 -0.004 0.000 1.173 166 D CA 0.020 54.022 54.000 0.002 0.000 0.964 166 D CB 0.503 41.302 40.800 -0.002 0.000 1.046 166 D HN 0.086 nan 8.370 nan 0.000 0.517 167 E N 1.521 121.723 120.200 0.003 0.000 2.150 167 E HA -0.091 4.275 4.350 0.027 0.000 0.193 167 E C 1.902 178.499 176.600 -0.005 0.000 0.985 167 E CA 0.747 57.148 56.400 0.000 0.000 0.814 167 E CB 0.179 29.885 29.700 0.010 0.000 0.752 167 E HN 0.574 nan 8.360 nan 0.000 0.466 168 G N 1.393 110.192 108.800 -0.001 0.000 2.422 168 G HA2 -0.233 3.743 3.960 0.027 0.000 0.218 168 G HA3 -0.233 3.743 3.960 0.027 0.000 0.218 168 G C 1.682 176.577 174.900 -0.007 0.000 1.146 168 G CA 0.812 45.912 45.100 0.001 0.000 0.769 168 G HN 0.340 nan 8.290 nan 0.000 0.547 169 A N 0.576 123.387 122.820 -0.015 0.000 1.897 169 A HA 0.186 4.522 4.320 0.027 0.000 0.215 169 A C 2.371 179.923 177.584 -0.053 0.000 1.181 169 A CA 0.931 52.954 52.037 -0.023 0.000 0.620 169 A CB -0.279 18.710 19.000 -0.019 0.000 0.821 169 A HN 0.341 nan 8.150 nan 0.000 0.443 170 I N 0.344 120.865 120.570 -0.081 0.000 2.163 170 I HA -0.291 3.895 4.170 0.027 0.000 0.243 170 I C 2.099 178.093 176.117 -0.204 0.000 1.085 170 I CA 1.281 62.470 61.300 -0.186 0.000 1.347 170 I CB -0.425 37.482 38.000 -0.156 0.000 1.044 170 I HN 0.310 nan 8.210 nan 0.000 0.408 171 N N 0.978 119.639 118.700 -0.065 0.000 2.166 171 N HA -0.158 4.598 4.740 0.027 0.000 0.186 171 N C 1.751 177.290 175.510 0.048 0.000 1.019 171 N CA 1.238 54.299 53.050 0.018 0.000 0.856 171 N CB -0.169 38.336 38.487 0.030 0.000 0.993 171 N HN 0.407 nan 8.380 nan 0.000 0.426 172 K N 0.665 121.078 120.400 0.021 0.000 2.155 172 K HA 0.047 4.383 4.320 0.027 0.000 0.203 172 K C 2.079 178.715 176.600 0.060 0.000 1.052 172 K CA 0.690 57.001 56.287 0.040 0.000 0.948 172 K CB 0.066 32.579 32.500 0.023 0.000 0.728 172 K HN 0.143 nan 8.250 nan 0.000 0.448 173 R N -0.317 120.200 120.500 0.028 0.000 2.090 173 R HA -0.066 4.290 4.340 0.027 0.000 0.228 173 R C 1.972 178.403 176.300 0.218 0.000 1.110 173 R CA 1.235 57.376 56.100 0.067 0.000 0.973 173 R CB -0.253 30.046 30.300 -0.003 0.000 0.869 173 R HN 0.431 nan 8.270 nan 0.000 0.440 174 H N 0.034 119.216 119.070 0.187 0.000 2.428 174 H HA -0.056 4.515 4.556 0.025 0.000 0.296 174 H C 1.361 176.891 175.328 0.337 0.000 1.062 174 H CA 0.463 56.719 56.048 0.347 0.000 1.350 174 H CB 0.224 30.142 29.762 0.260 0.000 1.403 174 H HN 0.152 nan 8.280 nan 0.000 0.533 175 D N 0.790 121.369 120.400 0.300 0.000 2.133 175 D HA -0.173 4.483 4.640 0.027 0.000 0.192 175 D C 2.054 178.452 176.300 0.163 0.000 1.001 175 D CA 1.175 55.289 54.000 0.189 0.000 0.844 175 D CB -0.184 40.682 40.800 0.111 0.000 0.944 175 D HN 0.413 nan 8.370 nan 0.000 0.447 176 I N -0.686 119.976 120.570 0.154 0.000 2.277 176 I HA -0.235 3.951 4.170 0.027 0.000 0.243 176 I C 2.251 178.407 176.117 0.066 0.000 1.094 176 I CA 0.582 61.935 61.300 0.088 0.000 1.393 176 I CB -0.212 37.834 38.000 0.076 0.000 1.078 176 I HN -0.035 nan 8.210 nan 0.000 0.417 177 Y N 0.750 121.089 120.300 0.065 0.000 2.181 177 Y HA -0.287 4.279 4.550 0.027 0.000 0.288 177 Y C 1.861 177.649 175.900 -0.187 0.000 1.146 177 Y CA 1.726 59.781 58.100 -0.075 0.000 1.164 177 Y CB -0.286 38.108 38.460 -0.110 0.000 0.982 177 Y HN 0.109 nan 8.280 nan 0.000 0.515 178 Y N -0.160 120.175 120.300 0.059 0.000 2.461 178 Y HA 0.077 4.644 4.550 0.029 0.000 0.277 178 Y C 0.583 176.432 175.900 -0.084 0.000 1.182 178 Y CA -0.086 58.003 58.100 -0.017 0.000 1.276 178 Y CB -0.411 38.091 38.460 0.069 0.000 1.087 178 Y HN 0.047 nan 8.280 nan 0.000 0.519 179 N N 1.129 119.829 118.700 0.001 0.000 2.406 179 N HA -0.064 4.692 4.740 0.027 0.000 0.265 179 N C 0.880 176.325 175.510 -0.109 0.000 1.203 179 N CA 0.561 53.594 53.050 -0.028 0.000 0.945 179 N CB 0.715 39.185 38.487 -0.028 0.000 1.165 179 N HN 0.257 nan 8.380 nan 0.000 0.485 180 T N -0.220 114.299 114.554 -0.058 0.000 3.107 180 T HA 0.073 4.439 4.350 0.027 0.000 0.249 180 T C 1.506 176.181 174.700 -0.042 0.000 1.096 180 T CA 0.066 62.124 62.100 -0.071 0.000 1.012 180 T CB -0.064 68.833 68.868 0.049 0.000 0.977 180 T HN 0.132 nan 8.240 nan 0.000 0.527 181 V N 2.829 122.718 119.914 -0.042 0.000 2.273 181 V HA 0.066 4.202 4.120 0.027 0.000 0.242 181 V C 1.742 177.797 176.094 -0.066 0.000 1.035 181 V CA 1.808 64.086 62.300 -0.037 0.000 1.013 181 V CB -0.266 31.542 31.823 -0.026 0.000 0.652 181 V HN 0.796 nan 8.190 nan 0.000 0.452 182 D N -1.776 118.574 120.400 -0.084 0.000 2.640 182 D HA 0.217 4.873 4.640 0.027 0.000 0.282 182 D C 0.505 176.730 176.300 -0.127 0.000 1.558 182 D CA 0.551 54.487 54.000 -0.107 0.000 0.820 182 D CB -0.397 40.352 40.800 -0.085 0.000 1.243 182 D HN 0.296 nan 8.370 nan 0.000 0.456 183 G N -0.002 108.710 108.800 -0.147 0.000 2.695 183 G HA2 0.345 4.321 3.960 0.027 0.000 0.213 183 G HA3 0.345 4.321 3.960 0.027 0.000 0.213 183 G C 0.818 175.560 174.900 -0.264 0.000 1.406 183 G CA 0.139 45.141 45.100 -0.163 0.000 1.049 183 G HN 0.005 nan 8.290 nan 0.000 0.573 184 T N 0.475 114.816 114.554 -0.354 0.000 2.896 184 T HA 0.002 4.368 4.350 0.027 0.000 0.263 184 T C 2.496 176.758 174.700 -0.730 0.000 1.050 184 T CA 0.528 62.358 62.100 -0.449 0.000 1.140 184 T CB -0.233 68.385 68.868 -0.417 0.000 0.877 184 T HN 0.167 nan 8.240 nan 0.000 0.457 185 L N 0.967 121.618 121.223 -0.954 0.000 2.042 185 L HA -0.141 4.215 4.340 0.027 0.000 0.210 185 L C 3.078 179.330 176.870 -1.030 0.000 1.076 185 L CA 1.361 55.566 54.840 -1.058 0.000 0.749 185 L CB -0.708 40.806 42.059 -0.909 0.000 0.893 185 L HN 0.278 nan 8.230 nan 0.000 0.432 186 A N -0.122 122.341 122.820 -0.594 0.000 1.940 186 A HA -0.193 4.143 4.320 0.027 0.000 0.219 186 A C 2.514 179.927 177.584 -0.285 0.000 1.176 186 A CA 1.762 53.594 52.037 -0.341 0.000 0.631 186 A CB -0.615 18.266 19.000 -0.198 0.000 0.814 186 A HN 0.439 nan 8.150 nan 0.000 0.446 187 A N -0.061 122.566 122.820 -0.323 0.000 1.877 187 A HA 0.150 4.486 4.320 0.027 0.000 0.216 187 A C 2.545 179.995 177.584 -0.222 0.000 1.186 187 A CA 2.181 54.098 52.037 -0.200 0.000 0.620 187 A CB -1.149 17.805 19.000 -0.076 0.000 0.822 187 A HN 1.106 nan 8.150 nan 0.000 0.443 188 A N -1.031 121.364 122.820 -0.707 0.000 1.883 188 A HA -0.140 4.196 4.320 0.027 0.000 0.217 188 A C 2.080 179.647 177.584 -0.029 0.000 1.186 188 A CA 1.815 53.397 52.037 -0.759 0.000 0.624 188 A CB -0.883 17.602 19.000 -0.858 0.000 0.822 188 A HN 0.591 nan 8.150 nan 0.000 0.444 189 Y N -1.744 118.454 120.300 -0.171 0.000 2.293 189 Y HA -0.163 4.403 4.550 0.026 0.000 0.291 189 Y C 2.225 178.035 175.900 -0.149 0.000 1.137 189 Y CA 0.330 58.324 58.100 -0.178 0.000 1.202 189 Y CB -1.492 36.878 38.460 -0.151 0.000 0.990 189 Y HN 0.581 nan 8.280 nan 0.000 0.537 190 Y N -0.341 119.890 120.300 -0.116 0.000 2.165 190 Y HA -0.321 4.245 4.550 0.026 0.000 0.286 190 Y C 1.859 177.583 175.900 -0.293 0.000 1.155 190 Y CA 1.422 59.371 58.100 -0.251 0.000 1.164 190 Y CB -0.855 37.389 38.460 -0.359 0.000 0.978 190 Y HN 0.064 nan 8.280 nan 0.000 0.513 191 Y N 0.435 120.713 120.300 -0.037 0.000 2.184 191 Y HA -0.129 4.437 4.550 0.026 0.000 0.290 191 Y C 2.676 178.603 175.900 0.045 0.000 1.129 191 Y CA 1.777 59.922 58.100 0.074 0.000 1.144 191 Y CB -0.755 37.922 38.460 0.362 0.000 0.995 191 Y HN 0.007 nan 8.280 nan 0.000 0.513 192 K N 0.407 120.749 120.400 -0.098 0.000 2.059 192 K HA -0.257 4.079 4.320 0.027 0.000 0.212 192 K C 1.522 177.902 176.600 -0.366 0.000 1.050 192 K CA 2.002 57.917 56.287 -0.621 0.000 0.927 192 K CB -0.214 31.633 32.500 -1.089 0.000 0.714 192 K HN 0.252 nan 8.250 nan 0.000 0.447 193 N N 0.467 118.985 118.700 -0.303 0.000 2.520 193 N HA -0.121 4.635 4.740 0.027 0.000 0.185 193 N C 1.424 176.752 175.510 -0.304 0.000 1.068 193 N CA 1.342 54.227 53.050 -0.275 0.000 0.911 193 N CB 0.072 38.431 38.487 -0.214 0.000 0.961 193 N HN 0.551 nan 8.380 nan 0.000 0.446 194 M N -3.397 115.978 119.600 -0.375 0.000 2.306 194 M HA 0.488 4.984 4.480 0.027 0.000 0.292 194 M C 1.574 177.521 176.300 -0.588 0.000 1.018 194 M CA -0.129 54.920 55.300 -0.418 0.000 1.007 194 M CB 0.587 32.882 32.600 -0.508 0.000 1.510 194 M HN -0.137 nan 8.290 nan 0.000 0.537 195 A N 1.826 124.201 122.820 -0.743 0.000 1.903 195 A HA -0.075 4.261 4.320 0.027 0.000 0.219 195 A C 2.464 179.606 177.584 -0.737 0.000 1.191 195 A CA 2.715 53.982 52.037 -1.284 0.000 0.638 195 A CB -1.119 17.513 19.000 -0.613 0.000 0.823 195 A HN 0.713 nan 8.150 nan 0.000 0.451 196 A N -0.335 122.239 122.820 -0.410 0.000 1.877 196 A HA -0.162 4.174 4.320 0.027 0.000 0.216 196 A C 2.118 179.571 177.584 -0.219 0.000 1.186 196 A CA 2.251 54.134 52.037 -0.256 0.000 0.620 196 A CB -0.470 18.423 19.000 -0.177 0.000 0.822 196 A HN 0.600 nan 8.150 nan 0.000 0.443 197 K N -0.387 119.881 120.400 -0.220 0.000 2.097 197 K HA -0.131 4.205 4.320 0.027 0.000 0.206 197 K C 1.264 177.796 176.600 -0.114 0.000 1.049 197 K CA 1.663 57.864 56.287 -0.143 0.000 0.933 197 K CB -0.012 32.413 32.500 -0.125 0.000 0.717 197 K HN 0.344 nan 8.250 nan 0.000 0.442 198 E N -0.679 119.411 120.200 -0.184 0.000 2.474 198 E HA 0.094 4.460 4.350 0.027 0.000 0.195 198 E C 0.553 177.157 176.600 0.008 0.000 1.039 198 E CA 0.682 57.073 56.400 -0.016 0.000 0.881 198 E CB 0.865 30.661 29.700 0.160 0.000 0.970 198 E HN 0.537 nan 8.360 nan 0.000 0.486 199 G N 2.122 110.841 108.800 -0.135 0.000 2.182 199 G HA2 -0.270 3.706 3.960 0.027 0.000 0.248 199 G HA3 -0.270 3.706 3.960 0.027 0.000 0.248 199 G C -0.030 174.858 174.900 -0.020 0.000 1.042 199 G CA 0.600 45.657 45.100 -0.072 0.000 0.775 199 G HN 0.283 nan 8.290 nan 0.000 0.501 200 F N -1.623 118.284 119.950 -0.072 0.000 2.575 200 F HA 0.878 5.420 4.527 0.026 0.000 0.330 200 F C -0.142 175.593 175.800 -0.109 0.000 1.056 200 F CA -2.199 55.713 58.000 -0.147 0.000 0.964 200 F CB 1.490 40.430 39.000 -0.100 0.000 1.258 200 F HN 0.064 nan 8.300 nan 0.000 0.484 201 V N 1.994 121.967 119.914 0.098 0.000 2.435 201 V HA 0.238 4.374 4.120 0.027 0.000 0.290 201 V C -1.297 175.043 176.094 0.409 0.000 1.030 201 V CA -0.720 61.678 62.300 0.163 0.000 0.881 201 V CB 1.219 33.113 31.823 0.118 0.000 0.983 201 V HN 0.781 nan 8.190 nan 0.000 0.445 202 Y N 5.694 126.137 120.300 0.239 0.000 2.353 202 Y HA 0.615 5.180 4.550 0.026 0.000 0.340 202 Y C -0.140 175.883 175.900 0.206 0.000 0.972 202 Y CA -0.500 57.761 58.100 0.269 0.000 1.157 202 Y CB 0.984 39.574 38.460 0.215 0.000 1.157 202 Y HN 0.520 nan 8.280 nan 0.000 0.495 203 I N 6.311 126.859 120.570 -0.036 0.000 2.354 203 I HA 0.268 4.454 4.170 0.027 0.000 0.292 203 I C -0.632 175.435 176.117 -0.083 0.000 0.989 203 I CA -0.580 60.727 61.300 0.012 0.000 1.188 203 I CB 1.460 39.471 38.000 0.019 0.000 1.342 203 I HN 0.557 nan 8.210 nan 0.000 0.457 204 E N 7.082 127.315 120.200 0.056 0.000 2.133 204 E HA 0.489 4.855 4.350 0.027 0.000 0.274 204 E C -1.127 175.513 176.600 0.066 0.000 0.930 204 E CA -0.592 55.861 56.400 0.088 0.000 0.770 204 E CB 2.094 31.901 29.700 0.178 0.000 1.104 204 E HN 0.433 nan 8.360 nan 0.000 0.403 205 L N 2.850 124.105 121.223 0.054 0.000 2.296 205 L HA 0.254 4.610 4.340 0.027 0.000 0.286 205 L C -0.063 176.841 176.870 0.058 0.000 1.023 205 L CA -0.922 53.945 54.840 0.045 0.000 0.812 205 L CB 1.153 43.229 42.059 0.029 0.000 1.223 205 L HN 0.483 nan 8.230 nan 0.000 0.421 206 D N 2.513 122.944 120.400 0.052 0.000 2.344 206 D HA 0.090 4.746 4.640 0.027 0.000 0.253 206 D C 1.194 177.521 176.300 0.045 0.000 1.255 206 D CA -0.102 53.930 54.000 0.053 0.000 0.894 206 D CB 1.723 42.551 40.800 0.046 0.000 1.067 206 D HN 0.644 nan 8.370 nan 0.000 0.492 207 G N 3.355 112.185 108.800 0.050 0.000 2.559 207 G HA2 -0.189 3.787 3.960 0.027 0.000 0.216 207 G HA3 -0.189 3.787 3.960 0.027 0.000 0.216 207 G C 1.038 175.960 174.900 0.037 0.000 1.126 207 G CA 0.128 45.252 45.100 0.041 0.000 0.778 207 G HN 0.588 nan 8.290 nan 0.000 0.543 208 E N 0.284 120.507 120.200 0.038 0.000 2.435 208 E HA 0.096 4.462 4.350 0.027 0.000 0.195 208 E C 1.781 178.399 176.600 0.030 0.000 1.029 208 E CA -0.094 56.326 56.400 0.034 0.000 0.865 208 E CB 0.290 30.009 29.700 0.032 0.000 0.833 208 E HN 0.338 nan 8.360 nan 0.000 0.510 209 G N 1.389 110.206 108.800 0.028 0.000 2.621 209 G HA2 0.140 4.116 3.960 0.027 0.000 0.271 209 G HA3 0.140 4.116 3.960 0.027 0.000 0.271 209 G C 0.075 174.988 174.900 0.022 0.000 1.236 209 G CA -0.270 44.844 45.100 0.024 0.000 0.958 209 G HN 0.157 nan 8.290 nan 0.000 0.512 210 S N -1.291 114.420 115.700 0.018 0.000 2.624 210 S HA 0.190 4.676 4.470 0.027 0.000 0.263 210 S C 1.674 176.282 174.600 0.012 0.000 1.287 210 S CA -0.547 57.662 58.200 0.015 0.000 0.990 210 S CB 0.745 63.952 63.200 0.012 0.000 0.950 210 S HN 0.390 nan 8.310 nan 0.000 0.561 211 I N 0.883 121.460 120.570 0.011 0.000 2.151 211 I HA -0.191 3.994 4.170 0.027 0.000 0.243 211 I C 2.075 178.194 176.117 0.003 0.000 1.080 211 I CA 1.680 62.984 61.300 0.007 0.000 1.339 211 I CB -0.505 37.498 38.000 0.004 0.000 1.039 211 I HN 0.652 nan 8.210 nan 0.000 0.409 212 D N 0.089 120.490 120.400 0.003 0.000 2.084 212 D HA -0.186 4.470 4.640 0.027 0.000 0.194 212 D C 2.338 178.639 176.300 0.002 0.000 0.990 212 D CA 1.671 55.671 54.000 0.000 0.000 0.826 212 D CB -0.292 40.508 40.800 -0.000 0.000 0.971 212 D HN 0.157 nan 8.370 nan 0.000 0.453 213 S N -0.374 115.330 115.700 0.006 0.000 2.359 213 S HA -0.141 4.345 4.470 0.027 0.000 0.224 213 S C 2.167 176.773 174.600 0.009 0.000 1.035 213 S CA 0.914 59.119 58.200 0.008 0.000 1.018 213 S CB -0.389 62.817 63.200 0.011 0.000 0.876 213 S HN 0.193 nan 8.310 nan 0.000 0.448 214 I N 1.593 122.169 120.570 0.010 0.000 2.127 214 I HA -0.215 3.971 4.170 0.027 0.000 0.241 214 I C 2.703 178.823 176.117 0.005 0.000 1.075 214 I CA 1.754 63.060 61.300 0.010 0.000 1.334 214 I CB -0.416 37.591 38.000 0.012 0.000 1.040 214 I HN 0.342 nan 8.210 nan 0.000 0.405 215 K N 0.777 121.178 120.400 0.001 0.000 2.074 215 K HA -0.266 4.070 4.320 0.027 0.000 0.209 215 K C 1.708 178.307 176.600 -0.002 0.000 1.048 215 K CA 2.189 58.474 56.287 -0.003 0.000 0.926 215 K CB -0.166 32.330 32.500 -0.007 0.000 0.713 215 K HN 0.259 nan 8.250 nan 0.000 0.444 216 D N 0.084 120.484 120.400 -0.000 0.000 2.088 216 D HA -0.145 4.510 4.640 0.027 0.000 0.191 216 D C 1.887 178.189 176.300 0.004 0.000 0.992 216 D CA 2.151 56.152 54.000 0.001 0.000 0.831 216 D CB -0.786 40.016 40.800 0.002 0.000 0.973 216 D HN 0.324 nan 8.370 nan 0.000 0.447 217 T N 1.555 116.113 114.554 0.006 0.000 2.737 217 T HA -0.157 4.209 4.350 0.027 0.000 0.269 217 T C 1.999 176.699 174.700 0.000 0.000 1.040 217 T CA 0.580 62.685 62.100 0.009 0.000 1.142 217 T CB -0.257 68.619 68.868 0.014 0.000 0.861 217 T HN 0.121 nan 8.240 nan 0.000 0.456 218 L N 0.130 121.349 121.223 -0.006 0.000 2.007 218 L HA 0.013 4.369 4.340 0.027 0.000 0.205 218 L C 2.256 179.105 176.870 -0.036 0.000 1.073 218 L CA 1.381 56.205 54.840 -0.026 0.000 0.744 218 L CB -0.444 41.602 42.059 -0.021 0.000 0.898 218 L HN 0.208 nan 8.230 nan 0.000 0.435 219 L N 0.406 121.628 121.223 -0.001 0.000 2.261 219 L HA -0.136 4.220 4.340 0.027 0.000 0.216 219 L C 2.705 179.593 176.870 0.030 0.000 1.114 219 L CA 1.690 56.554 54.840 0.039 0.000 0.777 219 L CB -1.255 40.821 42.059 0.028 0.000 0.910 219 L HN 0.286 nan 8.230 nan 0.000 0.440 220 A N -1.125 121.700 122.820 0.008 0.000 1.872 220 A HA -0.176 4.160 4.320 0.027 0.000 0.214 220 A C 2.107 179.692 177.584 0.001 0.000 1.187 220 A CA 1.047 53.092 52.037 0.012 0.000 0.614 220 A CB -0.334 18.674 19.000 0.014 0.000 0.826 220 A HN 0.517 nan 8.150 nan 0.000 0.442 221 Q N -0.409 119.379 119.800 -0.021 0.000 2.472 221 Q HA 0.185 4.540 4.340 0.027 0.000 0.208 221 Q C 1.516 177.447 176.000 -0.115 0.000 0.958 221 Q CA 0.460 56.253 55.803 -0.017 0.000 0.932 221 Q CB -0.093 28.654 28.738 0.015 0.000 1.007 221 Q HN 0.643 nan 8.270 nan 0.000 0.508 222 L N -0.198 120.859 121.223 -0.276 0.000 2.298 222 L HA 0.192 4.548 4.340 0.027 0.000 0.209 222 L C 1.285 177.988 176.870 -0.277 0.000 1.084 222 L CA -0.272 54.182 54.840 -0.643 0.000 0.816 222 L CB -0.266 41.317 42.059 -0.794 0.000 0.967 222 L HN 0.072 nan 8.230 nan 0.000 0.460 223 A N 0.000 122.798 122.820 -0.037 0.000 2.254 223 A HA 0.000 4.336 4.320 0.027 0.000 0.244 223 A CA 0.000 52.091 52.037 0.090 0.000 0.836 223 A CB 0.000 19.056 19.000 0.094 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486