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 3cif_1_D DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SSTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSILDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 A N 2.680 125.493 122.820 -0.013 0.000 2.407 3 A HA 0.716 5.036 4.320 -0.000 0.000 0.248 3 A C 0.768 178.345 177.584 -0.012 0.000 1.082 3 A CA -0.162 51.864 52.037 -0.019 0.000 0.785 3 A CB 0.004 18.985 19.000 -0.030 0.000 1.020 3 A HN 1.130 nan 8.150 nan 0.000 0.489 4 T N -0.054 114.492 114.554 -0.012 0.000 2.863 4 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 4 T C -0.782 173.905 174.700 -0.022 0.000 1.009 4 T CA -0.629 61.471 62.100 -0.001 0.000 0.989 4 T CB 1.178 70.058 68.868 0.020 0.000 1.004 4 T HN 0.688 nan 8.240 nan 0.000 0.455 5 L N 2.037 123.251 121.223 -0.014 0.000 2.365 5 L HA 0.842 5.182 4.340 -0.000 0.000 0.273 5 L C 0.087 176.938 176.870 -0.031 0.000 1.000 5 L CA -0.148 54.660 54.840 -0.052 0.000 0.819 5 L CB 1.889 43.923 42.059 -0.042 0.000 1.284 5 L HN 1.090 nan 8.230 nan 0.000 0.418 6 G N 4.764 113.465 108.800 -0.165 0.000 2.416 6 G HA2 0.659 4.619 3.960 -0.000 0.000 0.329 6 G HA3 0.659 4.619 3.960 -0.000 0.000 0.329 6 G C -1.180 173.565 174.900 -0.259 0.000 1.173 6 G CA -0.463 44.539 45.100 -0.163 0.000 0.929 6 G HN 0.546 nan 8.290 nan 0.000 0.475 7 I N 1.608 122.215 120.570 0.062 0.000 2.389 7 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 7 I C -0.582 175.716 176.117 0.302 0.000 0.999 7 I CA -0.851 60.519 61.300 0.116 0.000 1.129 7 I CB 2.043 40.173 38.000 0.217 0.000 1.288 7 I HN 0.293 nan 8.210 nan 0.000 0.444 8 N N 4.807 123.644 118.700 0.229 0.000 2.437 8 N HA 0.582 5.322 4.740 -0.000 0.000 0.259 8 N C -0.185 175.524 175.510 0.332 0.000 0.983 8 N CA 0.199 53.484 53.050 0.392 0.000 0.937 8 N CB 1.286 40.057 38.487 0.474 0.000 1.122 8 N HN 0.841 nan 8.380 nan 0.000 0.499 9 G N 3.114 112.120 108.800 0.343 0.000 2.897 9 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.436 9 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.436 9 G C -0.645 174.445 174.900 0.316 0.000 1.079 9 G CA -0.727 44.553 45.100 0.300 0.000 1.090 9 G HN 0.515 nan 8.290 nan 0.000 0.480 10 F N 3.778 123.801 119.950 0.122 0.000 2.752 10 F HA 0.530 5.056 4.527 -0.000 0.000 0.332 10 F C 1.142 176.975 175.800 0.055 0.000 1.188 10 F CA -0.172 57.877 58.000 0.082 0.000 1.296 10 F CB -0.179 38.861 39.000 0.067 0.000 1.526 10 F HN 0.590 nan 8.300 nan 0.000 0.576 11 G N 1.228 110.030 108.800 0.004 0.000 2.773 11 G HA2 0.156 4.116 3.960 -0.000 0.000 0.186 11 G HA3 0.156 4.116 3.960 -0.000 0.000 0.186 11 G C 1.049 175.881 174.900 -0.114 0.000 1.411 11 G CA -0.382 44.687 45.100 -0.051 0.000 1.054 11 G HN 0.124 nan 8.290 nan 0.000 0.579 12 R N -0.684 119.788 120.500 -0.047 0.000 2.080 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.236 12 R C 2.423 178.711 176.300 -0.021 0.000 1.137 12 R CA 0.889 56.972 56.100 -0.027 0.000 0.943 12 R CB -0.955 29.357 30.300 0.019 0.000 0.846 12 R HN 0.398 nan 8.270 nan 0.000 0.431 13 I N -0.148 120.433 120.570 0.018 0.000 2.233 13 I HA -0.080 4.090 4.170 -0.000 0.000 0.243 13 I C 2.420 178.562 176.117 0.040 0.000 1.093 13 I CA 1.410 62.749 61.300 0.066 0.000 1.380 13 I CB -1.844 36.234 38.000 0.131 0.000 1.067 13 I HN 0.201 nan 8.210 nan 0.000 0.413 14 G N 1.275 110.093 108.800 0.031 0.000 2.491 14 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 14 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 14 G C 1.870 176.746 174.900 -0.039 0.000 1.180 14 G CA 0.528 45.668 45.100 0.067 0.000 0.774 14 G HN 0.332 nan 8.290 nan 0.000 0.562 15 R N -0.313 119.978 120.500 -0.348 0.000 2.092 15 R HA 0.142 4.482 4.340 -0.000 0.000 0.231 15 R C 2.611 178.823 176.300 -0.147 0.000 1.119 15 R CA 0.669 56.465 56.100 -0.506 0.000 0.970 15 R CB -0.391 29.479 30.300 -0.717 0.000 0.864 15 R HN 0.335 nan 8.270 nan 0.000 0.440 16 L N 0.174 121.334 121.223 -0.104 0.000 2.240 16 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 16 L C 2.288 179.146 176.870 -0.020 0.000 1.106 16 L CA 0.452 55.246 54.840 -0.077 0.000 0.793 16 L CB -0.143 41.838 42.059 -0.130 0.000 0.927 16 L HN -0.022 nan 8.230 nan 0.000 0.446 17 V N 0.183 120.104 119.914 0.012 0.000 2.295 17 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 17 V C 2.355 178.485 176.094 0.060 0.000 1.049 17 V CA 1.881 64.200 62.300 0.031 0.000 1.024 17 V CB -0.261 31.589 31.823 0.044 0.000 0.648 17 V HN 0.368 nan 8.190 nan 0.000 0.447 18 L N -0.260 121.029 121.223 0.110 0.000 2.012 18 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 18 L C 2.821 179.790 176.870 0.164 0.000 1.073 18 L CA 1.820 56.758 54.840 0.162 0.000 0.748 18 L CB -0.344 41.883 42.059 0.280 0.000 0.891 18 L HN 0.200 nan 8.230 nan 0.000 0.431 19 R N -0.369 120.228 120.500 0.161 0.000 2.091 19 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 19 R C 2.288 178.632 176.300 0.072 0.000 1.136 19 R CA 1.443 57.649 56.100 0.177 0.000 0.959 19 R CB -0.657 29.709 30.300 0.111 0.000 0.856 19 R HN 0.557 nan 8.270 nan 0.000 0.437 20 A N 0.538 123.376 122.820 0.030 0.000 1.902 20 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 20 A C 2.434 180.025 177.584 0.011 0.000 1.181 20 A CA 1.435 53.473 52.037 0.001 0.000 0.623 20 A CB -0.757 18.233 19.000 -0.018 0.000 0.818 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 C N -0.808 118.512 119.300 0.034 0.000 2.425 21 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 21 C C 2.780 177.798 174.990 0.046 0.000 1.280 21 C CA 1.178 60.217 59.018 0.035 0.000 1.744 21 C CB -0.988 26.780 27.740 0.047 0.000 1.989 21 C HN 0.574 nan 8.230 nan 0.000 0.491 22 M N 0.577 120.225 119.600 0.081 0.000 2.446 22 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 22 M C 1.596 177.913 176.300 0.029 0.000 1.066 22 M CA 1.360 56.715 55.300 0.091 0.000 1.087 22 M CB -1.139 31.580 32.600 0.197 0.000 1.406 22 M HN 0.536 nan 8.290 nan 0.000 0.459 23 E N -0.105 120.098 120.200 0.004 0.000 2.489 23 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 23 E C 0.072 176.662 176.600 -0.017 0.000 1.057 23 E CA 0.105 56.491 56.400 -0.023 0.000 0.866 23 E CB 0.461 30.139 29.700 -0.037 0.000 0.916 23 E HN 0.405 nan 8.360 nan 0.000 0.500 24 R N -0.263 120.234 120.500 -0.005 0.000 2.686 24 R HA 0.329 4.669 4.340 -0.000 0.000 0.286 24 R C -0.021 176.278 176.300 -0.002 0.000 0.969 24 R CA -0.346 55.749 56.100 -0.008 0.000 0.898 24 R CB 1.140 31.433 30.300 -0.012 0.000 1.183 24 R HN -0.037 nan 8.270 nan 0.000 0.456 25 N N 0.389 119.087 118.700 -0.005 0.000 2.424 25 N HA -0.110 4.630 4.740 -0.000 0.000 0.178 25 N C 0.181 175.690 175.510 -0.002 0.000 1.060 25 N CA 0.570 53.619 53.050 -0.002 0.000 0.901 25 N CB 0.290 38.775 38.487 -0.003 0.000 0.979 25 N HN 0.580 nan 8.380 nan 0.000 0.451 26 D N 0.249 120.645 120.400 -0.005 0.000 2.328 26 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 26 D C 0.160 176.455 176.300 -0.008 0.000 1.072 26 D CA 0.044 54.040 54.000 -0.007 0.000 0.850 26 D CB 0.440 41.234 40.800 -0.010 0.000 0.922 26 D HN 0.237 nan 8.370 nan 0.000 0.516 27 I N -0.416 120.151 120.570 -0.004 0.000 2.775 27 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 27 I C -1.707 174.415 176.117 0.008 0.000 1.287 27 I CA -0.265 61.033 61.300 -0.004 0.000 1.029 27 I CB 2.259 40.252 38.000 -0.012 0.000 1.282 27 I HN -0.255 nan 8.210 nan 0.000 0.426 28 T N 5.775 120.336 114.554 0.012 0.000 2.848 28 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 28 T C -0.767 173.952 174.700 0.030 0.000 0.995 28 T CA -0.457 61.657 62.100 0.024 0.000 0.970 28 T CB 1.953 70.836 68.868 0.025 0.000 0.976 28 T HN 0.246 nan 8.240 nan 0.000 0.441 29 V N 3.992 123.932 119.914 0.043 0.000 2.488 29 V HA 0.202 4.322 4.120 -0.000 0.000 0.277 29 V C 1.315 177.442 176.094 0.055 0.000 1.046 29 V CA -0.068 62.265 62.300 0.053 0.000 0.986 29 V CB 0.956 32.820 31.823 0.069 0.000 0.989 29 V HN 0.900 nan 8.190 nan 0.000 0.475 30 V N 1.543 121.503 119.914 0.077 0.000 3.604 30 V HA 0.794 4.914 4.120 -0.000 0.000 0.277 30 V C 0.488 176.654 176.094 0.119 0.000 1.399 30 V CA 0.576 62.927 62.300 0.085 0.000 1.034 30 V CB 0.248 32.128 31.823 0.094 0.000 0.824 30 V HN 0.917 nan 8.190 nan 0.000 0.439 31 A N 0.264 123.194 122.820 0.183 0.000 2.574 31 A HA 0.879 5.199 4.320 -0.000 0.000 0.297 31 A C -1.342 176.417 177.584 0.292 0.000 1.062 31 A CA -0.505 51.695 52.037 0.272 0.000 0.686 31 A CB 1.747 21.065 19.000 0.531 0.000 1.285 31 A HN 0.319 nan 8.150 nan 0.000 0.403 32 I N 1.217 121.882 120.570 0.158 0.000 2.582 32 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 32 I C -0.597 175.612 176.117 0.153 0.000 1.066 32 I CA -0.632 60.728 61.300 0.100 0.000 1.053 32 I CB 2.639 40.450 38.000 -0.316 0.000 1.241 32 I HN 0.707 nan 8.210 nan 0.000 0.421 33 N N 3.514 122.375 118.700 0.267 0.000 2.296 33 N HA 0.485 5.225 4.740 -0.000 0.000 0.294 33 N C -1.887 173.748 175.510 0.208 0.000 1.033 33 N CA -0.346 52.834 53.050 0.218 0.000 0.839 33 N CB 1.653 40.268 38.487 0.214 0.000 1.395 33 N HN 0.528 nan 8.380 nan 0.000 0.479 34 D N 3.499 123.980 120.400 0.135 0.000 2.548 34 D HA 0.194 4.834 4.640 -0.000 0.000 0.214 34 D C -2.317 174.006 176.300 0.038 0.000 1.345 34 D CA -1.134 52.952 54.000 0.143 0.000 0.945 34 D CB 2.251 43.178 40.800 0.212 0.000 1.499 34 D HN 0.335 nan 8.370 nan 0.000 0.579 35 P HA 0.027 nan 4.420 nan 0.000 0.229 35 P C 0.960 178.076 177.300 -0.307 0.000 1.160 35 P CA 0.337 63.270 63.100 -0.279 0.000 0.777 35 P CB 0.030 31.432 31.700 -0.497 0.000 0.814 36 F N -0.594 119.412 119.950 0.092 0.000 2.663 36 F HA 0.395 4.922 4.527 -0.000 0.000 0.299 36 F C 1.193 177.051 175.800 0.097 0.000 1.143 36 F CA 0.233 58.286 58.000 0.088 0.000 1.387 36 F CB -0.177 38.864 39.000 0.068 0.000 1.019 36 F HN -0.130 nan 8.300 nan 0.000 0.523 37 M N 1.624 121.345 119.600 0.201 0.000 2.265 37 M HA 0.152 4.631 4.480 -0.000 0.000 0.251 37 M C -1.495 174.907 176.300 0.170 0.000 1.005 37 M CA -0.743 54.669 55.300 0.187 0.000 0.998 37 M CB 1.092 33.748 32.600 0.094 0.000 2.070 37 M HN 0.089 nan 8.290 nan 0.000 0.476 38 D N 2.802 123.336 120.400 0.223 0.000 2.414 38 D HA 0.222 4.862 4.640 -0.000 0.000 0.251 38 D C 0.945 177.318 176.300 0.121 0.000 1.252 38 D CA -0.488 53.590 54.000 0.130 0.000 0.999 38 D CB 0.592 41.454 40.800 0.102 0.000 1.093 38 D HN 0.322 nan 8.370 nan 0.000 0.515 39 V N 0.309 120.252 119.914 0.048 0.000 2.332 39 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 39 V C 2.248 178.386 176.094 0.073 0.000 1.055 39 V CA 2.236 64.545 62.300 0.015 0.000 1.038 39 V CB -1.142 30.661 31.823 -0.033 0.000 0.651 39 V HN 0.506 nan 8.190 nan 0.000 0.450 40 E N -0.676 119.580 120.200 0.092 0.000 2.110 40 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 40 E C 2.104 178.845 176.600 0.234 0.000 0.988 40 E CA 1.241 57.711 56.400 0.116 0.000 0.804 40 E CB -0.430 29.306 29.700 0.059 0.000 0.745 40 E HN 0.648 nan 8.360 nan 0.000 0.458 41 Y N 0.532 120.899 120.300 0.113 0.000 2.200 41 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 41 Y C 1.969 178.025 175.900 0.260 0.000 1.137 41 Y CA 1.157 59.369 58.100 0.187 0.000 1.163 41 Y CB -0.369 38.183 38.460 0.154 0.000 0.988 41 Y HN 0.051 nan 8.280 nan 0.000 0.518 42 M N -0.958 118.845 119.600 0.338 0.000 2.108 42 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 42 M C 2.443 178.914 176.300 0.285 0.000 1.066 42 M CA 1.816 57.288 55.300 0.287 0.000 1.107 42 M CB -0.601 32.026 32.600 0.044 0.000 1.356 42 M HN 0.261 nan 8.290 nan 0.000 0.406 43 A N -0.330 122.606 122.820 0.193 0.000 1.908 43 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 43 A C 2.018 179.713 177.584 0.185 0.000 1.181 43 A CA 1.691 53.805 52.037 0.127 0.000 0.627 43 A CB -1.148 17.909 19.000 0.094 0.000 0.818 43 A HN 0.605 nan 8.150 nan 0.000 0.445 44 Y N 0.361 120.782 120.300 0.201 0.000 2.145 44 Y HA -0.132 4.418 4.550 -0.000 0.000 0.286 44 Y C 1.892 177.967 175.900 0.293 0.000 1.145 44 Y CA 1.947 60.219 58.100 0.286 0.000 1.148 44 Y CB -0.342 38.319 38.460 0.334 0.000 0.981 44 Y HN 0.191 nan 8.280 nan 0.000 0.507 45 L N -0.525 120.805 121.223 0.179 0.000 2.291 45 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 45 L C 2.209 179.041 176.870 -0.064 0.000 1.120 45 L CA 0.570 55.404 54.840 -0.010 0.000 0.799 45 L CB -0.409 41.678 42.059 0.048 0.000 0.925 45 L HN 0.339 nan 8.230 nan 0.000 0.446 46 L N -0.280 120.947 121.223 0.006 0.000 2.068 46 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 46 L C 2.431 179.226 176.870 -0.125 0.000 1.076 46 L CA 1.704 56.503 54.840 -0.069 0.000 0.753 46 L CB -0.394 41.642 42.059 -0.037 0.000 0.910 46 L HN 0.029 nan 8.230 nan 0.000 0.439 47 K N -1.293 118.991 120.400 -0.193 0.000 2.097 47 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 47 K C -0.330 176.001 176.600 -0.448 0.000 1.049 47 K CA 1.149 57.231 56.287 -0.342 0.000 0.933 47 K CB -0.139 32.027 32.500 -0.557 0.000 0.717 47 K HN 0.180 nan 8.250 nan 0.000 0.442 48 Y N -0.002 120.221 120.300 -0.128 0.000 2.393 48 Y HA 0.305 4.855 4.550 -0.000 0.000 0.341 48 Y C -0.458 175.367 175.900 -0.125 0.000 0.988 48 Y CA -1.367 56.644 58.100 -0.149 0.000 1.078 48 Y CB 1.630 39.911 38.460 -0.298 0.000 1.203 48 Y HN -0.112 nan 8.280 nan 0.000 0.453 49 D N 0.736 121.204 120.400 0.112 0.000 2.855 49 D HA 0.188 4.828 4.640 -0.000 0.000 0.241 49 D C -0.214 176.120 176.300 0.056 0.000 1.277 49 D CA -0.155 53.889 54.000 0.074 0.000 0.918 49 D CB 2.082 42.949 40.800 0.112 0.000 1.462 49 D HN 0.543 nan 8.370 nan 0.000 0.559 50 S N 1.430 117.146 115.700 0.027 0.000 2.507 50 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 50 S C 1.618 176.188 174.600 -0.049 0.000 0.988 50 S CA 0.373 58.574 58.200 0.000 0.000 0.944 50 S CB 0.564 63.765 63.200 0.002 0.000 0.762 50 S HN 0.441 nan 8.310 nan 0.000 0.526 51 V N -0.152 119.701 119.914 -0.101 0.000 3.013 51 V HA 0.117 4.237 4.120 -0.000 0.000 0.238 51 V C 1.120 176.988 176.094 -0.376 0.000 1.161 51 V CA 0.472 62.597 62.300 -0.292 0.000 1.170 51 V CB -0.173 31.370 31.823 -0.467 0.000 0.917 51 V HN 0.459 nan 8.190 nan 0.000 0.478 52 H N 0.525 119.601 119.070 0.010 0.000 2.542 52 H HA 0.477 5.033 4.556 -0.000 0.000 0.283 52 H C 1.196 176.529 175.328 0.010 0.000 1.059 52 H CA 0.848 56.901 56.048 0.008 0.000 1.162 52 H CB 0.441 30.210 29.762 0.011 0.000 1.539 52 H HN 0.473 nan 8.280 nan 0.000 0.543 53 G N 1.605 110.453 108.800 0.080 0.000 2.796 53 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.226 53 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.226 53 G C -0.356 174.593 174.900 0.081 0.000 1.381 53 G CA -0.539 44.602 45.100 0.068 0.000 0.867 53 G HN 0.498 nan 8.290 nan 0.000 0.552 54 N N -0.587 118.153 118.700 0.066 0.000 2.407 54 N HA 0.231 4.971 4.740 -0.000 0.000 0.250 54 N C 0.350 175.885 175.510 0.041 0.000 1.236 54 N CA 0.128 53.200 53.050 0.036 0.000 0.879 54 N CB 0.391 38.890 38.487 0.020 0.000 1.088 54 N HN 0.548 nan 8.380 nan 0.000 0.450 55 F N 2.333 122.223 119.950 -0.100 0.000 2.602 55 F HA -0.031 4.496 4.527 -0.000 0.000 0.385 55 F C 0.778 176.547 175.800 -0.051 0.000 1.063 55 F CA -0.373 57.585 58.000 -0.069 0.000 1.233 55 F CB 0.125 39.075 39.000 -0.083 0.000 1.067 55 F HN 0.408 nan 8.300 nan 0.000 0.564 56 N N 4.651 122.895 118.700 -0.760 0.000 2.671 56 N HA 0.453 5.193 4.740 -0.000 0.000 0.274 56 N C -0.064 175.006 175.510 -0.734 0.000 1.188 56 N CA 0.936 53.640 53.050 -0.577 0.000 1.065 56 N CB -0.212 38.030 38.487 -0.410 0.000 1.415 56 N HN 0.981 nan 8.380 nan 0.000 0.511 57 G N 0.368 108.980 108.800 -0.315 0.000 2.332 57 G HA2 0.103 4.063 3.960 -0.000 0.000 0.265 57 G HA3 0.103 4.063 3.960 -0.000 0.000 0.265 57 G C -1.259 173.800 174.900 0.264 0.000 1.329 57 G CA -0.283 44.812 45.100 -0.009 0.000 0.949 57 G HN 0.509 nan 8.290 nan 0.000 0.476 58 T N -1.996 112.737 114.554 0.299 0.000 2.823 58 T HA 0.723 5.073 4.350 -0.000 0.000 0.279 58 T C -0.719 174.054 174.700 0.121 0.000 0.998 58 T CA -0.707 61.499 62.100 0.178 0.000 0.994 58 T CB 1.952 70.877 68.868 0.095 0.000 0.960 58 T HN 1.321 nan 8.240 nan 0.000 0.448 59 V N 2.923 122.851 119.914 0.023 0.000 2.482 59 V HA 0.580 4.700 4.120 -0.000 0.000 0.295 59 V C -0.710 175.368 176.094 -0.028 0.000 1.026 59 V CA -0.720 61.536 62.300 -0.074 0.000 0.856 59 V CB 1.461 33.171 31.823 -0.189 0.000 1.001 59 V HN 0.926 nan 8.190 nan 0.000 0.424 60 E N 2.667 122.852 120.200 -0.025 0.000 2.343 60 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 60 E C -1.213 175.376 176.600 -0.019 0.000 0.895 60 E CA -0.756 55.639 56.400 -0.008 0.000 0.767 60 E CB 3.075 32.775 29.700 0.001 0.000 1.248 60 E HN 0.349 nan 8.360 nan 0.000 0.440 61 V N 1.601 121.510 119.914 -0.008 0.000 2.432 61 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 61 V C 0.365 176.447 176.094 -0.021 0.000 1.046 61 V CA -0.160 62.130 62.300 -0.017 0.000 0.945 61 V CB 1.261 33.082 31.823 -0.003 0.000 0.992 61 V HN 0.534 nan 8.190 nan 0.000 0.471 62 S N 4.476 120.156 115.700 -0.034 0.000 2.516 62 S HA 0.597 5.067 4.470 -0.000 0.000 0.268 62 S C 0.767 175.343 174.600 -0.041 0.000 1.251 62 S CA 0.362 58.542 58.200 -0.032 0.000 1.153 62 S CB -0.064 63.117 63.200 -0.033 0.000 1.009 62 S HN 1.503 nan 8.310 nan 0.000 0.479 63 G N 5.066 113.847 108.800 -0.032 0.000 2.602 63 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.310 63 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.310 63 G C 0.887 175.758 174.900 -0.048 0.000 1.183 63 G CA 0.794 45.873 45.100 -0.035 0.000 0.979 63 G HN 0.707 nan 8.290 nan 0.000 0.545 64 K N 1.356 121.716 120.400 -0.066 0.000 2.418 64 K HA 0.092 4.412 4.320 -0.000 0.000 0.195 64 K C -0.005 176.514 176.600 -0.136 0.000 1.035 64 K CA 1.176 57.408 56.287 -0.092 0.000 1.003 64 K CB -0.046 32.395 32.500 -0.098 0.000 0.793 64 K HN 0.555 nan 8.250 nan 0.000 0.494 65 D N 0.189 120.512 120.400 -0.127 0.000 2.525 65 D HA 0.277 4.917 4.640 -0.000 0.000 0.249 65 D C -0.401 175.829 176.300 -0.117 0.000 1.072 65 D CA -0.594 53.312 54.000 -0.158 0.000 1.067 65 D CB 1.424 42.127 40.800 -0.161 0.000 1.282 65 D HN -0.028 nan 8.370 nan 0.000 0.587 66 L N 0.343 121.488 121.223 -0.129 0.000 2.334 66 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 66 L C -0.134 176.690 176.870 -0.078 0.000 1.036 66 L CA -0.734 54.044 54.840 -0.102 0.000 0.807 66 L CB 1.788 43.768 42.059 -0.133 0.000 1.231 66 L HN 0.310 nan 8.230 nan 0.000 0.438 67 C N 5.190 124.456 119.300 -0.057 0.000 2.294 67 C HA 0.581 5.041 4.460 -0.000 0.000 0.319 67 C C -0.117 174.854 174.990 -0.031 0.000 1.164 67 C CA -0.549 58.448 59.018 -0.035 0.000 1.497 67 C CB -1.134 26.594 27.740 -0.020 0.000 2.061 67 C HN 0.596 nan 8.230 nan 0.000 0.438 68 I N 6.521 127.075 120.570 -0.026 0.000 2.362 68 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 68 I C 0.158 176.314 176.117 0.066 0.000 0.994 68 I CA -0.164 61.129 61.300 -0.012 0.000 1.158 68 I CB 0.980 38.940 38.000 -0.067 0.000 1.315 68 I HN 0.609 nan 8.210 nan 0.000 0.451 69 N N 5.145 123.917 118.700 0.119 0.000 2.710 69 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 69 N C 0.981 176.529 175.510 0.062 0.000 1.059 69 N CA 1.385 54.504 53.050 0.114 0.000 0.720 69 N CB -1.020 37.552 38.487 0.142 0.000 0.983 69 N HN 1.168 nan 8.380 nan 0.000 0.544 70 G N -1.762 107.064 108.800 0.043 0.000 2.179 70 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 70 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 70 G C 0.067 174.978 174.900 0.020 0.000 0.977 70 G CA 0.899 46.015 45.100 0.027 0.000 0.641 70 G HN 0.542 nan 8.290 nan 0.000 0.533 71 K N 0.273 120.687 120.400 0.023 0.000 2.130 71 K HA 0.586 4.906 4.320 -0.000 0.000 0.268 71 K C 0.231 176.831 176.600 0.001 0.000 0.983 71 K CA -0.802 55.495 56.287 0.016 0.000 0.893 71 K CB 2.495 35.011 32.500 0.027 0.000 1.066 71 K HN 0.014 nan 8.250 nan 0.000 0.450 72 V N 3.513 123.425 119.914 -0.004 0.000 2.455 72 V HA 0.105 4.225 4.120 -0.000 0.000 0.273 72 V C -0.176 175.904 176.094 -0.024 0.000 1.045 72 V CA -0.515 61.773 62.300 -0.020 0.000 0.976 72 V CB 1.037 32.849 31.823 -0.018 0.000 0.993 72 V HN 0.420 nan 8.190 nan 0.000 0.475 73 V N 6.173 126.056 119.914 -0.052 0.000 2.378 73 V HA 0.395 4.515 4.120 -0.000 0.000 0.288 73 V C 0.181 176.198 176.094 -0.128 0.000 1.016 73 V CA -1.172 61.090 62.300 -0.064 0.000 0.840 73 V CB 1.699 33.477 31.823 -0.075 0.000 0.994 73 V HN 0.722 nan 8.190 nan 0.000 0.431 74 K N 3.295 123.617 120.400 -0.130 0.000 2.350 74 K HA 0.433 4.753 4.320 -0.000 0.000 0.279 74 K C -0.491 175.800 176.600 -0.514 0.000 1.027 74 K CA -0.111 55.985 56.287 -0.318 0.000 0.969 74 K CB 1.710 34.073 32.500 -0.229 0.000 0.954 74 K HN 0.409 nan 8.250 nan 0.000 0.474 75 V N 4.914 124.383 119.914 -0.743 0.000 2.448 75 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 75 V C -0.751 174.815 176.094 -0.879 0.000 1.025 75 V CA -0.695 61.235 62.300 -0.615 0.000 0.859 75 V CB 0.760 32.376 31.823 -0.345 0.000 0.988 75 V HN 0.506 nan 8.190 nan 0.000 0.431 76 F N 2.483 122.359 119.950 -0.124 0.000 2.593 76 F HA 0.644 5.171 4.527 -0.000 0.000 0.320 76 F C 0.243 175.983 175.800 -0.100 0.000 1.060 76 F CA -0.877 57.043 58.000 -0.133 0.000 0.940 76 F CB 2.168 41.039 39.000 -0.215 0.000 1.268 76 F HN 0.252 nan 8.300 nan 0.000 0.475 77 Q N 1.207 121.070 119.800 0.106 0.000 2.506 77 Q HA 0.545 4.885 4.340 -0.000 0.000 0.380 77 Q C -0.885 175.103 176.000 -0.021 0.000 0.867 77 Q CA -0.234 55.579 55.803 0.017 0.000 1.093 77 Q CB 1.532 30.267 28.738 -0.006 0.000 1.388 77 Q HN 0.619 nan 8.270 nan 0.000 0.400 78 A N 0.367 123.179 122.820 -0.014 0.000 2.290 78 A HA 0.390 4.710 4.320 -0.000 0.000 0.310 78 A C 0.479 178.042 177.584 -0.035 0.000 1.202 78 A CA -0.446 51.561 52.037 -0.051 0.000 0.837 78 A CB 0.708 19.648 19.000 -0.101 0.000 1.139 78 A HN 0.388 nan 8.150 nan 0.000 0.509 79 K N 1.010 121.383 120.400 -0.047 0.000 2.167 79 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 79 K C -0.070 176.586 176.600 0.093 0.000 1.052 79 K CA 1.155 57.445 56.287 0.005 0.000 0.956 79 K CB 0.049 32.538 32.500 -0.018 0.000 0.735 79 K HN 0.824 nan 8.250 nan 0.000 0.451 80 D N 0.473 120.874 120.400 0.001 0.000 2.232 80 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 80 D C -2.053 174.146 176.300 -0.168 0.000 1.093 80 D CA -2.482 51.477 54.000 -0.069 0.000 0.845 80 D CB 1.671 42.430 40.800 -0.069 0.000 1.124 80 D HN -0.249 nan 8.370 nan 0.000 0.467 81 P HA -0.061 nan 4.420 nan 0.000 0.219 81 P C 0.588 177.725 177.300 -0.271 0.000 1.146 81 P CA 0.825 63.670 63.100 -0.426 0.000 0.808 81 P CB 0.165 31.268 31.700 -0.995 0.000 0.779 82 A N -0.459 122.220 122.820 -0.234 0.000 2.238 82 A HA -0.042 4.278 4.320 -0.000 0.000 0.208 82 A C 1.816 179.304 177.584 -0.159 0.000 1.177 82 A CA 0.769 52.711 52.037 -0.157 0.000 0.804 82 A CB -0.557 18.367 19.000 -0.127 0.000 0.823 82 A HN 0.073 nan 8.150 nan 0.000 0.482 83 E N -0.390 119.694 120.200 -0.194 0.000 2.452 83 E HA 0.131 4.481 4.350 -0.000 0.000 0.197 83 E C -0.211 176.174 176.600 -0.358 0.000 1.022 83 E CA 0.088 56.359 56.400 -0.215 0.000 0.890 83 E CB 0.194 29.796 29.700 -0.164 0.000 0.918 83 E HN 0.668 nan 8.360 nan 0.000 0.496 84 I N 4.032 124.314 120.570 -0.481 0.000 2.396 84 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 84 I C -2.060 173.480 176.117 -0.961 0.000 1.056 84 I CA -1.885 58.861 61.300 -0.922 0.000 1.365 84 I CB 0.692 37.975 38.000 -1.193 0.000 1.407 84 I HN -0.261 nan 8.210 nan 0.000 0.509 85 P HA 0.070 nan 4.420 nan 0.000 0.225 85 P C 0.163 177.214 177.300 -0.414 0.000 1.830 85 P CA -0.217 62.536 63.100 -0.577 0.000 1.051 85 P CB -0.150 31.278 31.700 -0.452 0.000 1.929 86 W N 2.165 123.383 121.300 -0.136 0.000 2.355 86 W HA -0.096 4.564 4.660 -0.000 0.000 0.309 86 W C 2.536 179.047 176.519 -0.013 0.000 1.206 86 W CA 1.110 58.429 57.345 -0.043 0.000 1.284 86 W CB -1.232 28.218 29.460 -0.015 0.000 1.145 86 W HN 0.226 nan 8.180 nan 0.000 0.502 87 G N 0.480 109.400 108.800 0.200 0.000 2.446 87 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 87 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 87 G C 1.633 176.583 174.900 0.083 0.000 1.168 87 G CA 1.564 46.735 45.100 0.119 0.000 0.771 87 G HN 0.321 nan 8.290 nan 0.000 0.551 88 A N 0.409 123.258 122.820 0.049 0.000 2.015 88 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 88 A C 2.555 180.187 177.584 0.079 0.000 1.163 88 A CA 2.025 54.088 52.037 0.043 0.000 0.646 88 A CB -0.285 18.722 19.000 0.011 0.000 0.806 88 A HN 0.300 nan 8.150 nan 0.000 0.448 89 S N -1.617 114.154 115.700 0.118 0.000 2.527 89 S HA 0.323 4.793 4.470 -0.000 0.000 0.222 89 S C 1.426 176.113 174.600 0.145 0.000 0.985 89 S CA 0.803 59.105 58.200 0.170 0.000 0.921 89 S CB 0.014 63.381 63.200 0.278 0.000 0.772 89 S HN 1.620 nan 8.310 nan 0.000 0.529 90 G N 1.234 110.111 108.800 0.127 0.000 2.136 90 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.242 90 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.242 90 G C 0.040 175.003 174.900 0.105 0.000 0.989 90 G CA -0.108 45.051 45.100 0.097 0.000 0.682 90 G HN 0.825 nan 8.290 nan 0.000 0.522 91 A N -0.251 122.665 122.820 0.160 0.000 2.310 91 A HA 0.707 5.026 4.320 -0.000 0.000 0.300 91 A C 1.096 178.712 177.584 0.053 0.000 1.269 91 A CA 0.615 52.728 52.037 0.127 0.000 0.909 91 A CB 0.419 19.570 19.000 0.251 0.000 1.144 91 A HN 0.499 nan 8.150 nan 0.000 0.540 92 Q N 1.862 121.662 119.800 -0.001 0.000 2.123 92 Q HA 0.168 4.508 4.340 -0.000 0.000 0.196 92 Q C -0.248 175.703 176.000 -0.083 0.000 0.958 92 Q CA 1.025 56.815 55.803 -0.023 0.000 0.841 92 Q CB 0.146 28.873 28.738 -0.018 0.000 0.915 92 Q HN 0.820 nan 8.270 nan 0.000 0.455 93 I N 0.531 121.022 120.570 -0.131 0.000 2.509 93 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 93 I C -1.022 174.896 176.117 -0.332 0.000 1.020 93 I CA -1.016 60.170 61.300 -0.190 0.000 1.088 93 I CB 2.350 40.268 38.000 -0.137 0.000 1.267 93 I HN -0.219 nan 8.210 nan 0.000 0.430 94 V N 4.811 124.457 119.914 -0.447 0.000 2.398 94 V HA 0.178 4.298 4.120 -0.000 0.000 0.286 94 V C -0.151 175.693 176.094 -0.416 0.000 1.026 94 V CA -0.690 61.200 62.300 -0.683 0.000 0.868 94 V CB 1.640 32.776 31.823 -1.145 0.000 0.982 94 V HN 0.905 nan 8.190 nan 0.000 0.443 95 C N 5.510 124.621 119.300 -0.315 0.000 2.383 95 C HA 0.414 4.874 4.460 -0.000 0.000 0.350 95 C C 0.594 175.517 174.990 -0.113 0.000 1.173 95 C CA -0.575 58.354 59.018 -0.148 0.000 1.645 95 C CB -0.732 26.973 27.740 -0.058 0.000 2.221 95 C HN 0.930 nan 8.230 nan 0.000 0.528 96 E N 3.639 123.798 120.200 -0.068 0.000 1.893 96 E HA 0.213 4.562 4.350 -0.000 0.000 0.269 96 E C 0.540 177.226 176.600 0.142 0.000 1.129 96 E CA 0.080 56.516 56.400 0.060 0.000 0.904 96 E CB 0.085 29.859 29.700 0.124 0.000 1.077 96 E HN 0.771 nan 8.360 nan 0.000 0.407 97 S N 1.354 117.152 115.700 0.164 0.000 2.661 97 S HA 0.055 4.525 4.470 -0.000 0.000 0.245 97 S C 1.023 175.717 174.600 0.157 0.000 1.117 97 S CA -0.004 58.288 58.200 0.153 0.000 1.091 97 S CB -0.025 63.260 63.200 0.141 0.000 0.887 97 S HN 0.426 nan 8.310 nan 0.000 0.491 98 T N -2.346 112.318 114.554 0.184 0.000 3.009 98 T HA 0.406 4.756 4.350 -0.000 0.000 0.258 98 T C 1.845 176.565 174.700 0.034 0.000 1.063 98 T CA 1.029 63.213 62.100 0.139 0.000 1.139 98 T CB -0.593 68.375 68.868 0.167 0.000 0.890 98 T HN 1.333 nan 8.240 nan 0.000 0.471 99 G N 0.668 109.482 108.800 0.023 0.000 2.176 99 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 99 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 99 G C 0.852 175.696 174.900 -0.094 0.000 0.979 99 G CA 0.617 45.705 45.100 -0.021 0.000 0.641 99 G HN 1.544 nan 8.290 nan 0.000 0.530 100 V N -3.563 116.208 119.914 -0.239 0.000 3.477 100 V HA 0.708 4.828 4.120 -0.000 0.000 0.297 100 V C 0.532 176.297 176.094 -0.549 0.000 1.433 100 V CA 0.101 62.142 62.300 -0.431 0.000 1.052 100 V CB -0.310 31.175 31.823 -0.563 0.000 0.895 100 V HN 0.363 nan 8.190 nan 0.000 0.438 101 F N 1.845 121.852 119.950 0.095 0.000 2.597 101 F HA 0.453 4.980 4.527 -0.000 0.000 0.336 101 F C 1.196 177.048 175.800 0.087 0.000 1.432 101 F CA -0.328 57.727 58.000 0.092 0.000 1.120 101 F CB 0.538 39.610 39.000 0.120 0.000 1.253 101 F HN 0.114 nan 8.300 nan 0.000 0.546 102 T N -2.800 111.859 114.554 0.175 0.000 3.273 102 T HA 0.248 4.598 4.350 -0.000 0.000 0.254 102 T C 0.467 175.228 174.700 0.103 0.000 1.002 102 T CA -0.101 62.072 62.100 0.121 0.000 0.913 102 T CB -0.594 68.313 68.868 0.065 0.000 1.056 102 T HN 0.295 nan 8.240 nan 0.000 0.576 103 T N -2.703 111.928 114.554 0.129 0.000 2.916 103 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 103 T C 0.808 175.571 174.700 0.105 0.000 1.055 103 T CA -0.846 61.314 62.100 0.099 0.000 1.009 103 T CB 2.349 71.271 68.868 0.090 0.000 1.118 103 T HN -0.059 nan 8.240 nan 0.000 0.497 104 E N 0.763 121.016 120.200 0.088 0.000 2.070 104 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 104 E C 1.619 178.267 176.600 0.079 0.000 1.004 104 E CA 1.974 58.428 56.400 0.091 0.000 0.805 104 E CB -0.150 29.606 29.700 0.093 0.000 0.744 104 E HN 0.924 nan 8.360 nan 0.000 0.451 105 E N 0.280 120.522 120.200 0.070 0.000 2.070 105 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 105 E C 2.013 178.637 176.600 0.040 0.000 1.004 105 E CA 1.528 57.960 56.400 0.053 0.000 0.805 105 E CB 0.077 29.810 29.700 0.054 0.000 0.744 105 E HN 0.167 nan 8.360 nan 0.000 0.451 106 K N -0.390 120.054 120.400 0.073 0.000 2.098 106 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 106 K C 2.159 178.734 176.600 -0.041 0.000 1.051 106 K CA 0.707 57.025 56.287 0.051 0.000 0.957 106 K CB 0.036 32.695 32.500 0.265 0.000 0.738 106 K HN 0.098 nan 8.250 nan 0.000 0.447 107 A N 1.725 124.598 122.820 0.089 0.000 2.015 107 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 107 A C 2.094 179.753 177.584 0.125 0.000 1.163 107 A CA 1.766 53.894 52.037 0.152 0.000 0.646 107 A CB -0.495 18.624 19.000 0.199 0.000 0.806 107 A HN 0.356 nan 8.150 nan 0.000 0.448 108 S N -0.111 115.628 115.700 0.064 0.000 2.515 108 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 108 S C 1.596 176.200 174.600 0.008 0.000 0.987 108 S CA 0.872 59.107 58.200 0.059 0.000 0.936 108 S CB -0.660 62.574 63.200 0.057 0.000 0.766 108 S HN 0.467 nan 8.310 nan 0.000 0.528 109 L N 0.831 121.996 121.223 -0.096 0.000 2.265 109 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 109 L C 2.725 179.517 176.870 -0.131 0.000 1.117 109 L CA 1.099 55.840 54.840 -0.165 0.000 0.782 109 L CB -0.783 41.096 42.059 -0.300 0.000 0.914 109 L HN 0.416 nan 8.230 nan 0.000 0.441 110 H N 0.135 119.228 119.070 0.039 0.000 2.421 110 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 110 H C 2.335 177.761 175.328 0.163 0.000 1.087 110 H CA 1.264 57.415 56.048 0.171 0.000 1.330 110 H CB -0.078 29.716 29.762 0.053 0.000 1.388 110 H HN 0.372 nan 8.280 nan 0.000 0.526 111 L N 0.604 121.933 121.223 0.177 0.000 2.191 111 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 111 L C 2.302 179.228 176.870 0.094 0.000 1.103 111 L CA 1.069 55.980 54.840 0.117 0.000 0.769 111 L CB -0.281 41.825 42.059 0.078 0.000 0.908 111 L HN 0.161 nan 8.230 nan 0.000 0.438 112 K N 0.258 120.699 120.400 0.068 0.000 2.148 112 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 112 K C 1.960 178.580 176.600 0.033 0.000 1.050 112 K CA 1.153 57.458 56.287 0.030 0.000 0.942 112 K CB -0.329 32.166 32.500 -0.009 0.000 0.724 112 K HN 0.361 nan 8.250 nan 0.000 0.446 113 G N -0.330 108.518 108.800 0.081 0.000 2.985 113 G HA2 0.167 4.127 3.960 -0.000 0.000 0.209 113 G HA3 0.167 4.127 3.960 -0.000 0.000 0.209 113 G C 0.816 175.777 174.900 0.102 0.000 1.165 113 G CA 0.400 45.525 45.100 0.043 0.000 0.776 113 G HN 0.408 nan 8.290 nan 0.000 0.541 114 G N -1.427 107.456 108.800 0.138 0.000 2.211 114 G HA2 0.158 4.118 3.960 -0.000 0.000 0.201 114 G HA3 0.158 4.118 3.960 -0.000 0.000 0.201 114 G C 0.573 175.562 174.900 0.148 0.000 0.997 114 G CA 0.078 45.252 45.100 0.123 0.000 0.652 114 G HN 1.226 nan 8.290 nan 0.000 0.500 115 A N 0.207 123.147 122.820 0.199 0.000 2.483 115 A HA 0.648 4.968 4.320 -0.000 0.000 0.238 115 A C 1.206 178.813 177.584 0.039 0.000 1.070 115 A CA 1.337 53.418 52.037 0.073 0.000 0.770 115 A CB 0.343 19.304 19.000 -0.064 0.000 1.008 115 A HN 0.408 nan 8.150 nan 0.000 0.497 116 K N 0.337 120.739 120.400 0.004 0.000 2.244 116 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 116 K C 0.035 176.645 176.600 0.017 0.000 1.052 116 K CA 0.787 57.084 56.287 0.015 0.000 0.980 116 K CB 0.131 32.638 32.500 0.012 0.000 0.838 116 K HN 0.527 nan 8.250 nan 0.000 0.481 117 K N 0.792 121.180 120.400 -0.019 0.000 2.508 117 K HA 0.437 4.757 4.320 -0.000 0.000 0.260 117 K C -1.184 175.373 176.600 -0.072 0.000 0.949 117 K CA -0.722 55.560 56.287 -0.008 0.000 0.834 117 K CB 2.749 35.248 32.500 -0.003 0.000 1.365 117 K HN -0.253 nan 8.250 nan 0.000 0.437 118 V N 2.530 122.424 119.914 -0.033 0.000 2.588 118 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 118 V C -0.370 175.701 176.094 -0.038 0.000 1.042 118 V CA -0.864 61.392 62.300 -0.073 0.000 0.877 118 V CB 1.919 33.742 31.823 -0.001 0.000 0.996 118 V HN 0.593 nan 8.190 nan 0.000 0.425 119 I N 5.170 125.697 120.570 -0.072 0.000 2.382 119 I HA 0.442 4.612 4.170 -0.000 0.000 0.285 119 I C -0.305 175.817 176.117 0.008 0.000 1.007 119 I CA -0.347 60.935 61.300 -0.031 0.000 1.142 119 I CB 1.534 39.496 38.000 -0.063 0.000 1.289 119 I HN 0.450 nan 8.210 nan 0.000 0.453 120 I N 5.234 125.836 120.570 0.053 0.000 2.517 120 I HA -0.001 4.168 4.170 -0.000 0.000 0.285 120 I C 1.334 177.525 176.117 0.122 0.000 1.106 120 I CA 0.150 61.506 61.300 0.093 0.000 1.402 120 I CB 1.014 39.073 38.000 0.099 0.000 1.399 120 I HN 0.670 nan 8.210 nan 0.000 0.535 121 S N 5.128 120.922 115.700 0.156 0.000 2.942 121 S HA 0.515 4.985 4.470 -0.000 0.000 0.244 121 S C 0.202 174.937 174.600 0.225 0.000 1.011 121 S CA -0.193 58.174 58.200 0.278 0.000 1.102 121 S CB -0.345 63.021 63.200 0.276 0.000 0.812 121 S HN 0.753 nan 8.310 nan 0.000 0.486 122 A N 1.182 124.095 122.820 0.154 0.000 2.601 122 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 122 A C -3.199 174.418 177.584 0.055 0.000 1.075 122 A CA -1.708 50.364 52.037 0.057 0.000 0.671 122 A CB 0.570 19.580 19.000 0.017 0.000 1.277 122 A HN 0.257 nan 8.150 nan 0.000 0.417 123 P HA 0.296 nan 4.420 nan 0.000 0.268 123 P C -2.621 174.681 177.300 0.005 0.000 1.205 123 P CA -0.532 62.569 63.100 0.002 0.000 0.771 123 P CB -0.150 31.541 31.700 -0.015 0.000 0.858 124 P HA 0.270 nan 4.420 nan 0.000 0.278 124 P C 0.412 177.716 177.300 0.007 0.000 1.258 124 P CA -0.405 62.702 63.100 0.011 0.000 0.811 124 P CB 1.384 33.086 31.700 0.003 0.000 1.063 125 K N -0.187 120.224 120.400 0.019 0.000 2.305 125 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 125 K C 0.821 177.430 176.600 0.015 0.000 1.047 125 K CA 0.874 57.169 56.287 0.015 0.000 0.976 125 K CB 0.043 32.556 32.500 0.022 0.000 0.765 125 K HN 0.619 nan 8.250 nan 0.000 0.474 126 D N -0.969 119.443 120.400 0.020 0.000 2.538 126 D HA 0.024 4.664 4.640 -0.000 0.000 0.262 126 D C 0.188 176.493 176.300 0.008 0.000 1.186 126 D CA -0.509 53.504 54.000 0.021 0.000 1.090 126 D CB -0.201 40.621 40.800 0.036 0.000 1.187 126 D HN -0.305 nan 8.370 nan 0.000 0.614 127 N N -1.143 117.566 118.700 0.016 0.000 2.295 127 N HA 0.188 4.928 4.740 -0.000 0.000 0.221 127 N C -0.724 174.777 175.510 -0.016 0.000 1.129 127 N CA -0.206 52.846 53.050 0.003 0.000 0.836 127 N CB 0.177 38.678 38.487 0.025 0.000 1.040 127 N HN 0.146 nan 8.380 nan 0.000 0.494 128 V N 3.409 123.311 119.914 -0.021 0.000 2.557 128 V HA 0.021 4.141 4.120 -0.000 0.000 0.301 128 V C -1.723 174.249 176.094 -0.203 0.000 1.026 128 V CA -0.847 61.411 62.300 -0.069 0.000 1.137 128 V CB 0.221 32.032 31.823 -0.019 0.000 0.917 128 V HN 0.205 nan 8.190 nan 0.000 0.484 129 P HA 0.151 nan 4.420 nan 0.000 0.271 129 P C -0.614 176.299 177.300 -0.645 0.000 1.216 129 P CA -0.053 62.677 63.100 -0.617 0.000 0.771 129 P CB 0.620 31.707 31.700 -1.021 0.000 0.864 130 M N 3.251 122.488 119.600 -0.606 0.000 2.300 130 M HA 0.365 4.845 4.480 -0.000 0.000 0.348 130 M C -0.721 175.196 176.300 -0.638 0.000 1.151 130 M CA -0.422 54.606 55.300 -0.452 0.000 1.046 130 M CB 1.021 33.491 32.600 -0.216 0.000 1.647 130 M HN 0.288 nan 8.290 nan 0.000 0.451 131 Y N 1.232 121.498 120.300 -0.057 0.000 2.425 131 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 131 Y C -0.463 175.397 175.900 -0.066 0.000 0.969 131 Y CA -1.062 57.003 58.100 -0.059 0.000 1.052 131 Y CB 1.616 40.037 38.460 -0.065 0.000 1.215 131 Y HN 0.284 nan 8.280 nan 0.000 0.451 132 V N 4.866 124.830 119.914 0.084 0.000 2.409 132 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 132 V C -0.099 175.981 176.094 -0.023 0.000 1.020 132 V CA -1.068 61.241 62.300 0.014 0.000 0.848 132 V CB 1.276 33.100 31.823 0.002 0.000 0.990 132 V HN 0.710 nan 8.190 nan 0.000 0.430 133 M N 3.356 122.915 119.600 -0.068 0.000 2.260 133 M HA 0.198 4.678 4.480 -0.000 0.000 0.348 133 M C 1.454 177.701 176.300 -0.089 0.000 1.342 133 M CA 1.354 56.584 55.300 -0.117 0.000 1.040 133 M CB -0.484 32.038 32.600 -0.130 0.000 1.810 133 M HN 1.091 nan 8.290 nan 0.000 0.453 134 G N 2.670 111.406 108.800 -0.107 0.000 2.179 134 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 134 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 134 G C 0.489 175.361 174.900 -0.047 0.000 0.977 134 G CA 0.361 45.418 45.100 -0.071 0.000 0.641 134 G HN 0.556 nan 8.290 nan 0.000 0.533 135 V N 0.234 120.123 119.914 -0.042 0.000 3.134 135 V HA 0.238 4.357 4.120 -0.000 0.000 0.222 135 V C 1.553 177.645 176.094 -0.004 0.000 1.247 135 V CA 1.583 63.872 62.300 -0.018 0.000 1.281 135 V CB 0.363 32.180 31.823 -0.010 0.000 1.169 135 V HN 0.637 nan 8.190 nan 0.000 0.512 136 N N 0.433 119.145 118.700 0.019 0.000 2.167 136 N HA -0.028 4.712 4.740 -0.000 0.000 0.234 136 N C 0.902 176.489 175.510 0.129 0.000 1.312 136 N CA 0.452 53.548 53.050 0.076 0.000 0.861 136 N CB -0.776 37.773 38.487 0.102 0.000 1.217 136 N HN 0.557 nan 8.380 nan 0.000 0.504 137 N N 1.229 119.921 118.700 -0.013 0.000 2.289 137 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 137 N C 1.102 176.468 175.510 -0.240 0.000 1.016 137 N CA 1.953 54.895 53.050 -0.181 0.000 0.872 137 N CB -0.785 37.464 38.487 -0.396 0.000 0.973 137 N HN 0.314 nan 8.380 nan 0.000 0.433 138 T N -2.177 112.287 114.554 -0.149 0.000 3.072 138 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 138 T C 1.428 176.206 174.700 0.130 0.000 1.127 138 T CA 0.534 62.656 62.100 0.037 0.000 1.107 138 T CB -0.147 68.738 68.868 0.029 0.000 0.910 138 T HN 0.263 nan 8.240 nan 0.000 0.513 139 E N 0.080 120.360 120.200 0.132 0.000 2.418 139 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 139 E C 0.010 176.753 176.600 0.239 0.000 1.026 139 E CA -0.172 56.349 56.400 0.202 0.000 0.862 139 E CB -0.088 29.778 29.700 0.276 0.000 0.799 139 E HN 0.743 nan 8.360 nan 0.000 0.518 140 Y N 2.064 122.316 120.300 -0.080 0.000 2.717 140 Y HA -0.064 4.486 4.550 -0.000 0.000 0.330 140 Y C -0.281 175.665 175.900 0.078 0.000 1.217 140 Y CA -0.045 57.938 58.100 -0.195 0.000 1.506 140 Y CB 0.429 38.553 38.460 -0.561 0.000 1.268 140 Y HN -0.239 nan 8.280 nan 0.000 0.561 141 D N 8.972 129.127 120.400 -0.409 0.000 2.453 141 D HA 0.252 4.892 4.640 -0.000 0.000 0.238 141 D C -2.035 173.844 176.300 -0.702 0.000 1.088 141 D CA -2.342 51.394 54.000 -0.441 0.000 0.854 141 D CB 1.870 42.592 40.800 -0.131 0.000 1.076 141 D HN 0.382 nan 8.370 nan 0.000 0.533 142 P HA -0.115 nan 4.420 nan 0.000 0.223 142 P C 1.123 178.310 177.300 -0.188 0.000 1.151 142 P CA 0.669 63.512 63.100 -0.429 0.000 0.787 142 P CB 0.248 31.821 31.700 -0.211 0.000 0.788 143 S N -0.834 114.743 115.700 -0.205 0.000 2.489 143 S HA 0.039 4.508 4.470 -0.000 0.000 0.228 143 S C 1.751 176.234 174.600 -0.195 0.000 0.995 143 S CA 0.593 58.701 58.200 -0.153 0.000 0.934 143 S CB -0.510 62.610 63.200 -0.133 0.000 0.771 143 S HN 0.155 nan 8.310 nan 0.000 0.522 144 K N -0.616 119.597 120.400 -0.312 0.000 2.391 144 K HA 0.364 4.684 4.320 -0.000 0.000 0.197 144 K C -0.995 175.185 176.600 -0.700 0.000 1.087 144 K CA 0.057 56.016 56.287 -0.548 0.000 1.012 144 K CB 0.553 32.597 32.500 -0.760 0.000 0.925 144 K HN 0.312 nan 8.250 nan 0.000 0.547 145 F N 0.309 120.273 119.950 0.023 0.000 2.539 145 F HA 0.347 4.874 4.527 -0.000 0.000 0.318 145 F C 0.558 176.454 175.800 0.160 0.000 1.135 145 F CA -1.127 56.948 58.000 0.124 0.000 0.915 145 F CB 1.505 40.651 39.000 0.244 0.000 1.176 145 F HN -0.208 nan 8.300 nan 0.000 0.440 146 N N 0.793 119.680 118.700 0.311 0.000 2.294 146 N HA 0.150 4.890 4.740 -0.000 0.000 0.186 146 N C -0.540 175.089 175.510 0.198 0.000 1.107 146 N CA 0.521 53.700 53.050 0.216 0.000 0.884 146 N CB 1.241 39.807 38.487 0.131 0.000 1.030 146 N HN 0.205 nan 8.380 nan 0.000 0.482 147 V N 3.272 123.324 119.914 0.230 0.000 2.444 147 V HA 0.508 4.628 4.120 -0.000 0.000 0.294 147 V C 0.059 176.247 176.094 0.156 0.000 1.022 147 V CA -0.869 61.530 62.300 0.164 0.000 0.850 147 V CB 1.670 33.578 31.823 0.141 0.000 0.992 147 V HN 0.059 nan 8.190 nan 0.000 0.426 148 I N 1.538 122.174 120.570 0.110 0.000 3.206 148 I HA 0.916 5.086 4.170 -0.000 0.000 0.313 148 I C -0.429 175.715 176.117 0.044 0.000 1.103 148 I CA -0.642 60.708 61.300 0.083 0.000 0.985 148 I CB 2.516 40.644 38.000 0.214 0.000 1.240 148 I HN 0.510 nan 8.210 nan 0.000 0.464 149 S N 1.222 116.928 115.700 0.010 0.000 2.513 149 S HA 0.400 4.870 4.470 -0.000 0.000 0.299 149 S C -0.205 174.419 174.600 0.039 0.000 1.087 149 S CA -0.609 57.601 58.200 0.016 0.000 1.012 149 S CB 1.388 64.575 63.200 -0.022 0.000 1.044 149 S HN 0.772 nan 8.310 nan 0.000 0.485 150 N N 2.843 121.586 118.700 0.072 0.000 2.276 150 N HA 0.427 5.167 4.740 -0.000 0.000 0.212 150 N C 0.649 176.257 175.510 0.163 0.000 1.127 150 N CA 0.753 53.834 53.050 0.053 0.000 0.834 150 N CB -0.195 38.231 38.487 -0.102 0.000 1.014 150 N HN 0.991 nan 8.380 nan 0.000 0.491 151 A N -0.635 122.266 122.820 0.134 0.000 5.949 151 A HA -0.210 4.110 4.320 -0.000 0.000 0.275 151 A C 0.410 178.116 177.584 0.203 0.000 2.055 151 A CA 0.882 52.991 52.037 0.120 0.000 0.713 151 A CB -2.085 16.953 19.000 0.065 0.000 1.146 151 A HN 0.780 nan 8.150 nan 0.000 0.370 152 S N -1.266 114.497 115.700 0.104 0.000 2.747 152 S HA 0.676 5.146 4.470 -0.000 0.000 0.300 152 S C 1.191 175.804 174.600 0.023 0.000 1.121 152 S CA 0.627 58.800 58.200 -0.046 0.000 0.995 152 S CB 1.572 64.737 63.200 -0.058 0.000 1.113 152 S HN 2.391 nan 8.310 nan 0.000 0.547 153 S N 0.275 115.907 115.700 -0.115 0.000 2.406 153 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 153 S C 1.599 176.162 174.600 -0.061 0.000 1.020 153 S CA 1.403 59.677 58.200 0.123 0.000 0.965 153 S CB -1.523 61.817 63.200 0.233 0.000 0.798 153 S HN 0.770 nan 8.310 nan 0.000 0.488 154 T N 2.210 116.734 114.554 -0.051 0.000 2.777 154 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 154 T C 1.953 176.514 174.700 -0.231 0.000 1.040 154 T CA 1.906 63.858 62.100 -0.248 0.000 1.141 154 T CB -0.975 67.906 68.868 0.022 0.000 0.868 154 T HN 0.561 nan 8.240 nan 0.000 0.444 155 T N 2.481 116.975 114.554 -0.099 0.000 2.746 155 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 155 T C 1.967 176.625 174.700 -0.070 0.000 1.039 155 T CA 0.836 62.895 62.100 -0.068 0.000 1.142 155 T CB -0.345 68.510 68.868 -0.021 0.000 0.866 155 T HN 0.383 nan 8.240 nan 0.000 0.444 156 N N 0.384 119.063 118.700 -0.035 0.000 2.364 156 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 156 N C 2.068 177.518 175.510 -0.099 0.000 1.022 156 N CA 0.752 53.791 53.050 -0.019 0.000 0.883 156 N CB -0.249 38.291 38.487 0.088 0.000 0.965 156 N HN 0.407 nan 8.380 nan 0.000 0.438 157 C N 0.097 119.236 119.300 -0.269 0.000 2.522 157 C HA 0.116 4.576 4.460 -0.000 0.000 0.280 157 C C 2.615 177.484 174.990 -0.202 0.000 1.303 157 C CA -0.016 58.800 59.018 -0.338 0.000 1.709 157 C CB -1.018 26.194 27.740 -0.880 0.000 2.071 157 C HN 0.315 nan 8.230 nan 0.000 0.492 158 L N 2.121 123.224 121.223 -0.199 0.000 2.072 158 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 158 L C 2.641 179.470 176.870 -0.069 0.000 1.079 158 L CA 2.490 57.259 54.840 -0.117 0.000 0.752 158 L CB -1.042 40.954 42.059 -0.104 0.000 0.906 158 L HN 0.378 nan 8.230 nan 0.000 0.436 159 A N 0.136 122.919 122.820 -0.061 0.000 1.877 159 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 159 A C 0.061 177.632 177.584 -0.022 0.000 1.186 159 A CA 1.894 53.910 52.037 -0.035 0.000 0.620 159 A CB -2.059 16.924 19.000 -0.030 0.000 0.822 159 A HN 0.437 nan 8.150 nan 0.000 0.443 160 P HA -0.134 nan 4.420 nan 0.000 0.215 160 P C 1.689 178.991 177.300 0.004 0.000 1.153 160 P CA 0.896 63.994 63.100 -0.003 0.000 0.853 160 P CB -0.098 31.608 31.700 0.009 0.000 0.788 161 L N -0.112 121.111 121.223 0.000 0.000 2.017 161 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 161 L C 2.257 179.134 176.870 0.011 0.000 1.073 161 L CA 2.160 57.006 54.840 0.010 0.000 0.745 161 L CB -1.613 40.446 42.059 -0.001 0.000 0.894 161 L HN -0.112 nan 8.230 nan 0.000 0.432 162 A N -0.345 122.474 122.820 -0.003 0.000 1.908 162 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 162 A C 2.458 180.046 177.584 0.007 0.000 1.181 162 A CA 2.154 54.193 52.037 0.003 0.000 0.627 162 A CB -0.717 18.277 19.000 -0.009 0.000 0.818 162 A HN 0.570 nan 8.150 nan 0.000 0.445 163 K N -0.202 120.197 120.400 -0.001 0.000 2.032 163 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 163 K C 1.824 178.418 176.600 -0.010 0.000 1.048 163 K CA 1.820 58.103 56.287 -0.006 0.000 0.927 163 K CB -0.382 32.112 32.500 -0.009 0.000 0.712 163 K HN 0.479 nan 8.250 nan 0.000 0.441 164 I N 1.242 121.809 120.570 -0.004 0.000 2.179 164 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 164 I C 2.182 178.293 176.117 -0.010 0.000 1.088 164 I CA 0.825 62.117 61.300 -0.014 0.000 1.357 164 I CB -0.277 37.727 38.000 0.006 0.000 1.051 164 I HN 0.207 nan 8.210 nan 0.000 0.409 165 I N 0.721 121.325 120.570 0.055 0.000 2.202 165 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 165 I C 2.309 178.489 176.117 0.104 0.000 1.091 165 I CA 1.670 63.062 61.300 0.153 0.000 1.368 165 I CB -1.757 36.332 38.000 0.149 0.000 1.058 165 I HN 0.327 nan 8.210 nan 0.000 0.410 166 N N 1.182 119.910 118.700 0.045 0.000 2.142 166 N HA -0.184 4.555 4.740 -0.000 0.000 0.186 166 N C 1.421 176.920 175.510 -0.018 0.000 1.023 166 N CA 1.444 54.509 53.050 0.026 0.000 0.852 166 N CB -0.005 38.492 38.487 0.017 0.000 0.998 166 N HN 0.194 nan 8.380 nan 0.000 0.424 167 D N -0.003 120.365 120.400 -0.052 0.000 2.097 167 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 167 D C 1.750 177.950 176.300 -0.166 0.000 0.989 167 D CA 0.998 54.945 54.000 -0.088 0.000 0.827 167 D CB -0.018 40.731 40.800 -0.085 0.000 0.966 167 D HN 0.204 nan 8.370 nan 0.000 0.456 168 K N -0.591 119.627 120.400 -0.303 0.000 2.044 168 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 168 K C 1.808 178.000 176.600 -0.680 0.000 1.049 168 K CA 0.757 56.656 56.287 -0.646 0.000 0.945 168 K CB -0.090 31.726 32.500 -1.140 0.000 0.724 168 K HN 0.231 nan 8.250 nan 0.000 0.440 169 F N -0.758 119.193 119.950 0.001 0.000 2.711 169 F HA 0.314 4.841 4.527 -0.000 0.000 0.296 169 F C 0.731 176.536 175.800 0.007 0.000 1.096 169 F CA 0.089 58.092 58.000 0.005 0.000 1.280 169 F CB 0.211 39.214 39.000 0.006 0.000 1.060 169 F HN 0.068 nan 8.300 nan 0.000 0.608 170 G N 2.033 110.921 108.800 0.147 0.000 3.172 170 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 170 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 170 G C -0.856 174.106 174.900 0.102 0.000 1.009 170 G CA -0.945 44.210 45.100 0.093 0.000 0.787 170 G HN 0.178 nan 8.290 nan 0.000 0.559 171 I N 3.035 123.648 120.570 0.071 0.000 2.304 171 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 171 I C 1.722 177.870 176.117 0.051 0.000 1.018 171 I CA -0.927 60.410 61.300 0.062 0.000 1.260 171 I CB 1.375 39.402 38.000 0.045 0.000 1.390 171 I HN 0.363 nan 8.210 nan 0.000 0.475 172 V N 5.455 125.404 119.914 0.058 0.000 2.283 172 V HA -0.099 4.021 4.120 -0.000 0.000 0.243 172 V C 0.733 176.854 176.094 0.046 0.000 1.039 172 V CA 1.445 63.775 62.300 0.049 0.000 1.016 172 V CB -0.616 31.239 31.823 0.054 0.000 0.650 172 V HN 0.919 nan 8.190 nan 0.000 0.449 173 E N -1.129 119.107 120.200 0.059 0.000 2.390 173 E HA 0.610 4.960 4.350 -0.000 0.000 0.280 173 E C -0.673 175.965 176.600 0.063 0.000 0.992 173 E CA -0.543 55.890 56.400 0.055 0.000 0.790 173 E CB 2.149 31.883 29.700 0.056 0.000 1.248 173 E HN 0.195 nan 8.360 nan 0.000 0.447 174 G N 1.165 109.990 108.800 0.042 0.000 2.742 174 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 174 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 174 G C -1.656 173.252 174.900 0.014 0.000 1.436 174 G CA -0.793 44.322 45.100 0.024 0.000 0.928 174 G HN 0.357 nan 8.290 nan 0.000 0.520 175 L N 1.902 123.127 121.223 0.003 0.000 2.385 175 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 175 L C -0.113 176.743 176.870 -0.024 0.000 0.990 175 L CA -0.751 54.087 54.840 -0.003 0.000 0.821 175 L CB 2.387 44.454 42.059 0.014 0.000 1.279 175 L HN 0.503 nan 8.230 nan 0.000 0.412 176 M N 2.432 122.018 119.600 -0.024 0.000 2.383 176 M HA 0.523 5.003 4.480 -0.000 0.000 0.325 176 M C -1.287 174.999 176.300 -0.024 0.000 1.092 176 M CA -0.101 55.180 55.300 -0.032 0.000 0.961 176 M CB 1.991 34.571 32.600 -0.033 0.000 1.672 176 M HN 0.510 nan 8.290 nan 0.000 0.438 177 T N 2.349 116.886 114.554 -0.028 0.000 2.829 177 T HA 0.380 4.730 4.350 -0.000 0.000 0.280 177 T C -0.681 174.016 174.700 -0.006 0.000 0.999 177 T CA -0.368 61.723 62.100 -0.016 0.000 0.983 177 T CB 1.571 70.427 68.868 -0.021 0.000 0.968 177 T HN 0.701 nan 8.240 nan 0.000 0.446 178 T N 2.644 117.217 114.554 0.032 0.000 2.770 178 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 178 T C -0.381 174.364 174.700 0.074 0.000 0.988 178 T CA -0.538 61.611 62.100 0.082 0.000 0.957 178 T CB 0.271 69.261 68.868 0.205 0.000 0.930 178 T HN 0.324 nan 8.240 nan 0.000 0.443 179 V N 7.753 127.678 119.914 0.018 0.000 2.372 179 V HA 0.299 4.419 4.120 -0.000 0.000 0.261 179 V C 0.308 176.416 176.094 0.022 0.000 1.055 179 V CA -0.553 61.754 62.300 0.012 0.000 0.930 179 V CB 0.047 31.847 31.823 -0.038 0.000 1.031 179 V HN 0.796 nan 8.190 nan 0.000 0.479 180 H N 3.247 122.299 119.070 -0.029 0.000 2.489 180 H HA 0.440 4.996 4.556 -0.000 0.000 0.343 180 H C 0.024 175.332 175.328 -0.034 0.000 1.086 180 H CA -0.402 55.620 56.048 -0.043 0.000 1.198 180 H CB 2.111 31.869 29.762 -0.006 0.000 1.490 180 H HN 0.594 nan 8.280 nan 0.000 0.504 181 S N 3.030 118.682 115.700 -0.080 0.000 2.576 181 S HA 0.055 4.524 4.470 -0.000 0.000 0.272 181 S C 0.213 174.926 174.600 0.188 0.000 1.352 181 S CA -0.682 57.533 58.200 0.024 0.000 1.021 181 S CB 0.138 63.293 63.200 -0.075 0.000 0.887 181 S HN 0.463 nan 8.310 nan 0.000 0.542 182 L N 1.214 122.496 121.223 0.099 0.000 2.473 182 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 182 L C 0.630 177.554 176.870 0.089 0.000 1.215 182 L CA -0.189 54.702 54.840 0.086 0.000 0.823 182 L CB -0.736 41.349 42.059 0.044 0.000 1.099 182 L HN 0.685 nan 8.230 nan 0.000 0.483 183 T N -2.453 112.136 114.554 0.059 0.000 2.831 183 T HA 0.747 5.097 4.350 -0.000 0.000 0.287 183 T C 0.879 175.589 174.700 0.016 0.000 1.070 183 T CA -0.378 61.749 62.100 0.044 0.000 1.010 183 T CB 1.212 70.099 68.868 0.032 0.000 1.264 183 T HN 0.793 nan 8.240 nan 0.000 0.532 184 A N 1.149 123.974 122.820 0.008 0.000 2.019 184 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 184 A C 2.075 179.650 177.584 -0.014 0.000 1.164 184 A CA 1.565 53.600 52.037 -0.003 0.000 0.644 184 A CB -1.096 17.900 19.000 -0.007 0.000 0.805 184 A HN 0.902 nan 8.150 nan 0.000 0.449 185 N N -0.125 118.564 118.700 -0.017 0.000 2.494 185 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 185 N C 0.558 176.060 175.510 -0.014 0.000 1.076 185 N CA 0.184 53.221 53.050 -0.022 0.000 0.908 185 N CB -0.205 38.265 38.487 -0.027 0.000 0.967 185 N HN 0.633 nan 8.380 nan 0.000 0.449 186 Q N 0.312 120.108 119.800 -0.008 0.000 2.318 186 Q HA 0.500 4.840 4.340 -0.000 0.000 0.222 186 Q C -0.467 175.531 176.000 -0.002 0.000 1.003 186 Q CA -0.350 55.452 55.803 -0.001 0.000 0.936 186 Q CB 1.566 30.308 28.738 0.005 0.000 1.204 186 Q HN 0.181 nan 8.270 nan 0.000 0.524 187 L N -0.064 121.158 121.223 -0.001 0.000 2.354 187 L HA 0.315 4.655 4.340 -0.000 0.000 0.269 187 L C 1.321 178.190 176.870 -0.002 0.000 1.005 187 L CA -0.559 54.278 54.840 -0.004 0.000 0.819 187 L CB 1.802 43.855 42.059 -0.010 0.000 1.311 187 L HN 0.837 nan 8.230 nan 0.000 0.423 188 T N -1.377 113.176 114.554 -0.002 0.000 2.867 188 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 188 T C 0.539 175.238 174.700 -0.002 0.000 1.057 188 T CA 0.964 63.065 62.100 0.001 0.000 1.136 188 T CB -0.217 68.653 68.868 0.002 0.000 0.874 188 T HN 0.437 nan 8.240 nan 0.000 0.466 189 V N -1.968 117.942 119.914 -0.007 0.000 3.102 189 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 189 V C -1.485 174.599 176.094 -0.016 0.000 1.135 189 V CA -1.630 60.664 62.300 -0.010 0.000 1.022 189 V CB 1.749 33.565 31.823 -0.012 0.000 1.056 189 V HN -0.029 nan 8.190 nan 0.000 0.436 190 D N 1.999 122.387 120.400 -0.020 0.000 2.581 190 D HA 0.484 5.124 4.640 -0.000 0.000 0.238 190 D C 0.413 176.687 176.300 -0.042 0.000 1.145 190 D CA 1.901 55.883 54.000 -0.031 0.000 0.866 190 D CB 0.749 41.528 40.800 -0.036 0.000 1.151 190 D HN 1.233 nan 8.370 nan 0.000 0.500 191 G N 1.885 110.655 108.800 -0.050 0.000 2.600 191 G HA2 0.530 4.490 3.960 -0.000 0.000 0.293 191 G HA3 0.530 4.490 3.960 -0.000 0.000 0.293 191 G C -3.070 171.787 174.900 -0.073 0.000 1.408 191 G CA -1.004 44.061 45.100 -0.059 0.000 0.782 191 G HN 0.226 nan 8.290 nan 0.000 0.482 192 P HA 0.369 nan 4.420 nan 0.000 0.282 192 P C -0.038 177.245 177.300 -0.028 0.000 1.262 192 P CA -0.079 62.974 63.100 -0.077 0.000 0.773 192 P CB 1.432 33.089 31.700 -0.072 0.000 0.879 193 S N 2.498 118.201 115.700 0.005 0.000 2.576 193 S HA 0.088 4.557 4.470 -0.000 0.000 0.276 193 S C 0.440 175.060 174.600 0.034 0.000 1.339 193 S CA -0.552 57.668 58.200 0.034 0.000 1.039 193 S CB 0.366 63.615 63.200 0.082 0.000 0.902 193 S HN 0.403 nan 8.310 nan 0.000 0.516 194 K N 0.933 121.344 120.400 0.017 0.000 2.491 194 K HA 0.142 4.462 4.320 -0.000 0.000 0.279 194 K C 1.298 177.916 176.600 0.030 0.000 1.026 194 K CA 0.964 57.257 56.287 0.011 0.000 1.070 194 K CB -0.410 32.085 32.500 -0.009 0.000 0.887 194 K HN 0.919 nan 8.250 nan 0.000 0.481 195 G N 2.921 111.741 108.800 0.033 0.000 2.245 195 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 195 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 195 G C 0.713 175.662 174.900 0.082 0.000 0.985 195 G CA 0.398 45.526 45.100 0.045 0.000 0.625 195 G HN 1.524 nan 8.290 nan 0.000 0.536 196 G N 0.019 108.888 108.800 0.116 0.000 2.221 196 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.265 196 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.265 196 G C 1.064 176.147 174.900 0.305 0.000 1.041 196 G CA 1.685 46.925 45.100 0.233 0.000 0.807 196 G HN 1.566 nan 8.290 nan 0.000 0.502 197 K N -1.244 119.257 120.400 0.167 0.000 2.214 197 K HA 0.138 4.458 4.320 -0.000 0.000 0.201 197 K C 0.309 176.923 176.600 0.023 0.000 1.049 197 K CA 0.490 56.807 56.287 0.051 0.000 0.978 197 K CB 0.484 32.992 32.500 0.013 0.000 0.842 197 K HN 0.168 nan 8.250 nan 0.000 0.474 198 D N 0.426 120.888 120.400 0.102 0.000 2.505 198 D HA 0.068 4.708 4.640 -0.000 0.000 0.242 198 D C 0.106 176.540 176.300 0.223 0.000 1.136 198 D CA -0.629 53.425 54.000 0.089 0.000 0.954 198 D CB 0.046 40.870 40.800 0.041 0.000 1.002 198 D HN 0.119 nan 8.370 nan 0.000 0.512 199 W N 2.374 123.664 121.300 -0.015 0.000 2.338 199 W HA -0.101 4.559 4.660 -0.000 0.000 0.304 199 W C 2.032 178.544 176.519 -0.013 0.000 1.212 199 W CA 0.479 57.816 57.345 -0.013 0.000 1.264 199 W CB -0.489 28.965 29.460 -0.010 0.000 1.142 199 W HN 0.403 nan 8.180 nan 0.000 0.512 200 R N -0.121 120.511 120.500 0.219 0.000 2.096 200 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 200 R C 2.209 178.552 176.300 0.073 0.000 1.127 200 R CA 1.527 57.697 56.100 0.117 0.000 0.968 200 R CB -1.099 29.248 30.300 0.077 0.000 0.861 200 R HN 0.105 nan 8.270 nan 0.000 0.440 201 A N 0.885 123.746 122.820 0.068 0.000 2.121 201 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 201 A C 2.107 179.709 177.584 0.031 0.000 1.154 201 A CA 1.400 53.459 52.037 0.037 0.000 0.679 201 A CB -0.472 18.543 19.000 0.024 0.000 0.795 201 A HN 0.443 nan 8.150 nan 0.000 0.458 202 G N -1.048 107.778 108.800 0.042 0.000 2.985 202 G HA2 0.126 4.086 3.960 -0.000 0.000 0.209 202 G HA3 0.126 4.086 3.960 -0.000 0.000 0.209 202 G C 0.695 175.595 174.900 -0.000 0.000 1.165 202 G CA -0.440 44.669 45.100 0.013 0.000 0.776 202 G HN 0.246 nan 8.290 nan 0.000 0.541 203 R N -0.055 120.452 120.500 0.012 0.000 2.459 203 R HA 0.165 4.505 4.340 -0.000 0.000 0.281 203 R C 0.113 176.415 176.300 0.004 0.000 1.050 203 R CA -0.890 55.213 56.100 0.005 0.000 1.055 203 R CB 0.618 30.927 30.300 0.016 0.000 1.045 203 R HN 0.055 nan 8.270 nan 0.000 0.495 204 C N 2.819 122.119 119.300 -0.001 0.000 2.041 204 C HA -0.063 4.397 4.460 -0.000 0.000 0.416 204 C C 1.955 176.949 174.990 0.006 0.000 1.521 204 C CA 0.291 59.309 59.018 0.001 0.000 1.444 204 C CB -1.537 26.203 27.740 -0.001 0.000 2.659 204 C HN 0.814 nan 8.230 nan 0.000 0.615 205 A N 4.996 127.820 122.820 0.007 0.000 1.969 205 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 205 A C 2.257 179.849 177.584 0.013 0.000 1.169 205 A CA 1.740 53.784 52.037 0.012 0.000 0.635 205 A CB -0.787 18.221 19.000 0.013 0.000 0.810 205 A HN 1.261 nan 8.150 nan 0.000 0.445 206 G N 0.305 109.110 108.800 0.009 0.000 2.511 206 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 206 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 206 G C 0.911 175.816 174.900 0.009 0.000 1.133 206 G CA 1.087 46.193 45.100 0.009 0.000 0.792 206 G HN 0.733 nan 8.290 nan 0.000 0.539 207 N N -0.897 117.808 118.700 0.009 0.000 2.194 207 N HA 0.095 4.835 4.740 -0.000 0.000 0.231 207 N C -0.531 174.986 175.510 0.010 0.000 1.247 207 N CA -0.516 52.540 53.050 0.009 0.000 0.884 207 N CB 0.003 38.494 38.487 0.006 0.000 1.146 207 N HN -0.035 nan 8.380 nan 0.000 0.516 208 N N 0.719 119.427 118.700 0.013 0.000 2.269 208 N HA 0.414 5.154 4.740 -0.000 0.000 0.304 208 N C -0.889 174.631 175.510 0.018 0.000 1.072 208 N CA -0.440 52.619 53.050 0.015 0.000 0.802 208 N CB 2.345 40.841 38.487 0.015 0.000 1.348 208 N HN 0.065 nan 8.380 nan 0.000 0.484 209 I N 2.613 123.193 120.570 0.018 0.000 2.325 209 I HA 0.327 4.496 4.170 -0.000 0.000 0.291 209 I C 0.037 176.166 176.117 0.020 0.000 1.019 209 I CA -0.177 61.134 61.300 0.019 0.000 1.302 209 I CB 0.625 38.635 38.000 0.017 0.000 1.401 209 I HN 0.254 nan 8.210 nan 0.000 0.485 210 I N 8.678 129.261 120.570 0.021 0.000 2.448 210 I HA 0.319 4.489 4.170 -0.000 0.000 0.281 210 I C -2.391 173.736 176.117 0.017 0.000 1.027 210 I CA -2.052 59.260 61.300 0.021 0.000 1.111 210 I CB 1.546 39.559 38.000 0.022 0.000 1.236 210 I HN 0.236 nan 8.210 nan 0.000 0.452 211 P HA 0.213 nan 4.420 nan 0.000 0.268 211 P C -0.740 176.561 177.300 0.002 0.000 1.205 211 P CA -0.018 63.087 63.100 0.008 0.000 0.771 211 P CB 0.893 32.598 31.700 0.008 0.000 0.858 212 A N 1.982 124.797 122.820 -0.009 0.000 2.572 212 A HA 0.644 4.964 4.320 -0.000 0.000 0.295 212 A C -0.566 177.001 177.584 -0.029 0.000 1.072 212 A CA -0.455 51.569 52.037 -0.022 0.000 0.691 212 A CB 1.108 20.086 19.000 -0.038 0.000 1.291 212 A HN 0.347 nan 8.150 nan 0.000 0.404 213 S N 0.086 115.765 115.700 -0.036 0.000 2.586 213 S HA 0.754 5.224 4.470 -0.000 0.000 0.274 213 S C -0.032 174.542 174.600 -0.044 0.000 1.281 213 S CA -0.155 58.023 58.200 -0.037 0.000 1.035 213 S CB 1.295 64.471 63.200 -0.040 0.000 0.962 213 S HN 0.998 nan 8.310 nan 0.000 0.512 214 T N 0.303 114.834 114.554 -0.038 0.000 2.956 214 T HA 0.532 4.882 4.350 -0.000 0.000 0.312 214 T C 0.692 175.372 174.700 -0.033 0.000 1.151 214 T CA -0.346 61.730 62.100 -0.040 0.000 1.024 214 T CB 1.098 69.942 68.868 -0.039 0.000 1.140 214 T HN 0.610 nan 8.240 nan 0.000 0.473 215 G N 1.483 110.263 108.800 -0.034 0.000 3.042 215 G HA2 0.377 4.337 3.960 -0.000 0.000 0.212 215 G HA3 0.377 4.337 3.960 -0.000 0.000 0.212 215 G C 1.516 176.398 174.900 -0.030 0.000 1.166 215 G CA 0.655 45.737 45.100 -0.030 0.000 0.767 215 G HN 0.957 nan 8.290 nan 0.000 0.546 216 A N 1.357 124.159 122.820 -0.030 0.000 1.883 216 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 216 A C 2.754 180.318 177.584 -0.034 0.000 1.186 216 A CA 2.266 54.284 52.037 -0.032 0.000 0.624 216 A CB -0.664 18.317 19.000 -0.031 0.000 0.822 216 A HN 0.681 nan 8.150 nan 0.000 0.444 217 A N -0.704 122.098 122.820 -0.030 0.000 1.930 217 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 217 A C 2.123 179.692 177.584 -0.025 0.000 1.175 217 A CA 1.659 53.678 52.037 -0.029 0.000 0.627 217 A CB -0.367 18.619 19.000 -0.024 0.000 0.815 217 A HN 0.516 nan 8.150 nan 0.000 0.443 218 K N -0.367 120.020 120.400 -0.023 0.000 2.097 218 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 218 K C 2.194 178.779 176.600 -0.025 0.000 1.050 218 K CA 0.969 57.243 56.287 -0.021 0.000 0.938 218 K CB -0.260 32.228 32.500 -0.020 0.000 0.718 218 K HN 0.439 nan 8.250 nan 0.000 0.442 219 A N 0.936 123.738 122.820 -0.029 0.000 2.019 219 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 219 A C 2.196 179.759 177.584 -0.036 0.000 1.164 219 A CA 1.074 53.090 52.037 -0.035 0.000 0.644 219 A CB -0.405 18.573 19.000 -0.036 0.000 0.805 219 A HN 0.069 nan 8.150 nan 0.000 0.449 220 V N -0.184 119.711 119.914 -0.032 0.000 2.594 220 V HA -0.163 3.956 4.120 -0.000 0.000 0.253 220 V C 2.668 178.748 176.094 -0.023 0.000 1.069 220 V CA 1.706 63.989 62.300 -0.029 0.000 1.082 220 V CB -1.173 30.633 31.823 -0.029 0.000 0.680 220 V HN 0.616 nan 8.190 nan 0.000 0.469 221 G N -0.601 108.186 108.800 -0.021 0.000 2.509 221 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.218 221 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.218 221 G C 1.659 176.547 174.900 -0.020 0.000 1.124 221 G CA 0.462 45.553 45.100 -0.016 0.000 0.776 221 G HN 0.480 nan 8.290 nan 0.000 0.547 222 K N -0.364 120.018 120.400 -0.030 0.000 2.168 222 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 222 K C 2.488 179.061 176.600 -0.046 0.000 1.049 222 K CA 0.295 56.559 56.287 -0.040 0.000 0.974 222 K CB 0.074 32.541 32.500 -0.056 0.000 0.792 222 K HN 0.154 nan 8.250 nan 0.000 0.463 223 V N 1.836 121.722 119.914 -0.047 0.000 2.427 223 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 223 V C 1.175 177.260 176.094 -0.015 0.000 1.051 223 V CA 1.271 63.548 62.300 -0.040 0.000 1.048 223 V CB -0.245 31.556 31.823 -0.036 0.000 0.666 223 V HN 0.207 nan 8.190 nan 0.000 0.456 224 I N 0.271 120.833 120.570 -0.013 0.000 2.502 224 I HA 0.242 4.412 4.170 -0.000 0.000 0.276 224 I C -1.883 174.232 176.117 -0.004 0.000 1.057 224 I CA -1.639 59.658 61.300 -0.005 0.000 1.163 224 I CB 1.654 39.651 38.000 -0.005 0.000 1.288 224 I HN 0.064 nan 8.210 nan 0.000 0.479 225 P HA -0.248 nan 4.420 nan 0.000 0.217 225 P C 1.641 178.942 177.300 0.002 0.000 1.148 225 P CA 1.211 64.311 63.100 0.001 0.000 0.834 225 P CB 0.312 32.015 31.700 0.006 0.000 0.783 226 A N -1.016 121.806 122.820 0.004 0.000 2.076 226 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 226 A C 1.850 179.438 177.584 0.005 0.000 1.160 226 A CA 1.321 53.361 52.037 0.005 0.000 0.653 226 A CB -1.365 17.638 19.000 0.005 0.000 0.801 226 A HN 0.212 nan 8.150 nan 0.000 0.455 227 L N -0.522 120.703 121.223 0.003 0.000 2.700 227 L HA 0.135 4.475 4.340 -0.000 0.000 0.234 227 L C 0.434 177.304 176.870 0.000 0.000 1.156 227 L CA -0.516 54.326 54.840 0.003 0.000 0.946 227 L CB -0.421 41.639 42.059 0.001 0.000 1.216 227 L HN 0.281 nan 8.230 nan 0.000 0.493 228 N N 1.214 119.913 118.700 -0.001 0.000 2.447 228 N HA 0.134 4.874 4.740 -0.000 0.000 0.263 228 N C 1.283 176.793 175.510 -0.000 0.000 1.226 228 N CA 1.391 54.439 53.050 -0.003 0.000 0.906 228 N CB 0.697 39.182 38.487 -0.002 0.000 1.060 228 N HN 0.308 nan 8.380 nan 0.000 0.468 229 G N 2.960 111.759 108.800 -0.002 0.000 2.184 229 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 229 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 229 G C 0.844 175.746 174.900 0.004 0.000 0.975 229 G CA 0.731 45.831 45.100 0.001 0.000 0.642 229 G HN 0.650 nan 8.290 nan 0.000 0.536 230 K N -0.903 119.500 120.400 0.005 0.000 2.354 230 K HA 0.480 4.800 4.320 -0.000 0.000 0.194 230 K C 0.563 177.169 176.600 0.010 0.000 1.038 230 K CA 0.220 56.514 56.287 0.011 0.000 1.052 230 K CB 0.521 33.029 32.500 0.013 0.000 0.861 230 K HN 0.363 nan 8.250 nan 0.000 0.535 231 L N 0.196 121.421 121.223 0.003 0.000 2.436 231 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 231 L C -0.439 176.427 176.870 -0.006 0.000 0.974 231 L CA -0.570 54.270 54.840 -0.002 0.000 0.826 231 L CB 2.329 44.383 42.059 -0.007 0.000 1.291 231 L HN -0.155 nan 8.230 nan 0.000 0.406 232 T N 0.877 115.428 114.554 -0.006 0.000 2.681 232 T HA 0.918 5.268 4.350 -0.000 0.000 0.296 232 T C -0.802 173.891 174.700 -0.011 0.000 1.157 232 T CA 0.100 62.194 62.100 -0.010 0.000 1.025 232 T CB 2.194 71.057 68.868 -0.008 0.000 1.441 232 T HN 0.910 nan 8.240 nan 0.000 0.504 233 G N 0.535 109.327 108.800 -0.013 0.000 2.340 233 G HA2 0.547 4.507 3.960 -0.000 0.000 0.299 233 G HA3 0.547 4.507 3.960 -0.000 0.000 0.299 233 G C -1.703 173.189 174.900 -0.013 0.000 1.291 233 G CA -0.145 44.947 45.100 -0.013 0.000 0.841 233 G HN 1.025 nan 8.290 nan 0.000 0.500 234 M N -1.358 118.236 119.600 -0.011 0.000 2.843 234 M HA 0.964 5.444 4.480 -0.000 0.000 0.273 234 M C -0.466 175.832 176.300 -0.003 0.000 1.286 234 M CA -0.892 54.402 55.300 -0.011 0.000 0.807 234 M CB 1.384 33.978 32.600 -0.011 0.000 1.684 234 M HN 1.853 nan 8.290 nan 0.000 0.458 235 A N 0.562 123.379 122.820 -0.005 0.000 2.380 235 A HA 0.956 5.276 4.320 -0.000 0.000 0.315 235 A C -1.236 176.354 177.584 0.010 0.000 1.101 235 A CA -0.750 51.291 52.037 0.008 0.000 0.771 235 A CB 1.164 20.154 19.000 -0.017 0.000 1.287 235 A HN 0.858 nan 8.150 nan 0.000 0.436 236 I N 1.864 122.452 120.570 0.029 0.000 2.439 236 I HA 0.304 4.474 4.170 -0.000 0.000 0.283 236 I C -0.091 176.054 176.117 0.047 0.000 1.023 236 I CA -0.309 61.007 61.300 0.026 0.000 1.100 236 I CB 1.628 39.639 38.000 0.018 0.000 1.238 236 I HN 0.662 nan 8.210 nan 0.000 0.445 237 R N 5.265 125.788 120.500 0.038 0.000 2.357 237 R HA 0.621 4.961 4.340 -0.000 0.000 0.296 237 R C -0.533 175.795 176.300 0.047 0.000 1.052 237 R CA -0.514 55.619 56.100 0.055 0.000 0.988 237 R CB 1.693 32.011 30.300 0.030 0.000 1.025 237 R HN 0.490 nan 8.270 nan 0.000 0.469 238 V N 0.175 120.122 119.914 0.055 0.000 3.040 238 V HA 0.408 4.528 4.120 -0.000 0.000 0.312 238 V C -2.405 173.711 176.094 0.036 0.000 1.115 238 V CA -2.347 59.977 62.300 0.039 0.000 0.998 238 V CB 2.279 34.123 31.823 0.035 0.000 1.042 238 V HN 0.496 nan 8.190 nan 0.000 0.433 239 P HA -0.007 nan 4.420 nan 0.000 0.231 239 P C 0.748 178.058 177.300 0.017 0.000 1.158 239 P CA 1.188 64.300 63.100 0.021 0.000 0.763 239 P CB -0.494 31.216 31.700 0.016 0.000 0.805 240 T N -2.701 111.863 114.554 0.017 0.000 2.930 240 T HA 0.101 4.451 4.350 -0.000 0.000 0.306 240 T C -1.499 173.201 174.700 -0.000 0.000 1.045 240 T CA -1.484 60.620 62.100 0.006 0.000 1.134 240 T CB 0.490 69.364 68.868 0.009 0.000 0.961 240 T HN 0.031 nan 8.240 nan 0.000 0.545 241 P HA 0.136 nan 4.420 nan 0.000 0.225 241 P C -0.009 177.277 177.300 -0.024 0.000 1.156 241 P CA 0.914 64.005 63.100 -0.016 0.000 0.787 241 P CB 0.147 31.829 31.700 -0.031 0.000 0.802 242 D N -2.157 118.217 120.400 -0.043 0.000 2.683 242 D HA 0.362 5.002 4.640 -0.000 0.000 0.246 242 D C -1.610 174.648 176.300 -0.069 0.000 1.238 242 D CA -0.377 53.591 54.000 -0.054 0.000 0.759 242 D CB 1.399 42.170 40.800 -0.049 0.000 1.349 242 D HN -0.242 nan 8.370 nan 0.000 0.426 243 V N 0.578 120.422 119.914 -0.116 0.000 3.313 243 V HA 0.091 4.211 4.120 -0.000 0.000 0.477 243 V C -0.516 175.422 176.094 -0.260 0.000 0.682 243 V CA 0.136 62.355 62.300 -0.134 0.000 2.019 243 V CB -0.937 30.900 31.823 0.023 0.000 2.473 243 V HN 0.675 nan 8.190 nan 0.000 0.500 244 S N 2.101 117.479 115.700 -0.537 0.000 2.697 244 S HA 0.923 5.393 4.470 -0.000 0.000 0.289 244 S C -0.675 173.610 174.600 -0.524 0.000 1.149 244 S CA -0.348 57.453 58.200 -0.664 0.000 0.850 244 S CB 2.571 65.062 63.200 -1.182 0.000 1.151 244 S HN 1.711 nan 8.310 nan 0.000 0.491 245 V N 1.607 121.335 119.914 -0.309 0.000 2.668 245 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 245 V C -1.189 174.849 176.094 -0.094 0.000 1.071 245 V CA -0.481 61.623 62.300 -0.327 0.000 0.894 245 V CB 1.724 32.956 31.823 -0.985 0.000 1.008 245 V HN 0.703 nan 8.190 nan 0.000 0.425 246 V N 5.592 125.498 119.914 -0.013 0.000 2.530 246 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 246 V C -0.141 175.870 176.094 -0.138 0.000 1.048 246 V CA -0.070 62.204 62.300 -0.043 0.000 0.997 246 V CB 1.634 33.419 31.823 -0.064 0.000 0.987 246 V HN 0.931 nan 8.190 nan 0.000 0.477 247 D N 4.912 125.248 120.400 -0.107 0.000 2.464 247 D HA 0.280 4.920 4.640 -0.000 0.000 0.243 247 D C -0.975 175.269 176.300 -0.093 0.000 1.104 247 D CA -0.439 53.491 54.000 -0.117 0.000 0.883 247 D CB 1.390 42.126 40.800 -0.107 0.000 1.050 247 D HN 0.329 nan 8.370 nan 0.000 0.524 248 L N 3.516 124.679 121.223 -0.100 0.000 2.265 248 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 248 L C -0.636 176.158 176.870 -0.127 0.000 1.033 248 L CA -0.057 54.727 54.840 -0.092 0.000 0.814 248 L CB 1.544 43.558 42.059 -0.076 0.000 1.203 248 L HN 0.162 nan 8.230 nan 0.000 0.423 249 T N 5.099 119.571 114.554 -0.137 0.000 2.756 249 T HA 0.565 4.915 4.350 -0.000 0.000 0.290 249 T C -0.461 174.121 174.700 -0.198 0.000 0.985 249 T CA -0.378 61.581 62.100 -0.236 0.000 0.955 249 T CB 0.172 68.909 68.868 -0.219 0.000 0.930 249 T HN 0.818 nan 8.240 nan 0.000 0.451 250 C N 2.115 121.261 119.300 -0.257 0.000 3.090 250 C HA 0.778 5.238 4.460 -0.000 0.000 0.305 250 C C -0.707 174.279 174.990 -0.006 0.000 1.292 250 C CA -1.356 57.613 59.018 -0.082 0.000 1.482 250 C CB 1.313 29.031 27.740 -0.037 0.000 1.897 250 C HN 0.821 nan 8.230 nan 0.000 0.469 251 K N 1.431 121.935 120.400 0.172 0.000 2.185 251 K HA 0.710 5.030 4.320 -0.000 0.000 0.269 251 K C -1.056 175.615 176.600 0.119 0.000 0.987 251 K CA -0.427 56.005 56.287 0.241 0.000 0.865 251 K CB 0.903 33.556 32.500 0.255 0.000 1.090 251 K HN 0.770 nan 8.250 nan 0.000 0.450 252 L N 2.813 124.094 121.223 0.096 0.000 2.343 252 L HA 0.348 4.688 4.340 -0.000 0.000 0.275 252 L C 1.148 178.065 176.870 0.078 0.000 1.056 252 L CA -0.480 54.406 54.840 0.077 0.000 0.804 252 L CB 1.636 43.715 42.059 0.034 0.000 1.203 252 L HN 0.800 nan 8.230 nan 0.000 0.440 253 A N 2.222 125.096 122.820 0.089 0.000 2.016 253 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 253 A C 0.925 178.556 177.584 0.078 0.000 1.162 253 A CA 0.963 53.044 52.037 0.073 0.000 0.662 253 A CB 0.043 19.083 19.000 0.067 0.000 0.812 253 A HN 0.685 nan 8.150 nan 0.000 0.450 254 K N 0.769 121.238 120.400 0.114 0.000 2.345 254 K HA 0.402 4.722 4.320 -0.000 0.000 0.255 254 K C -3.028 173.621 176.600 0.081 0.000 0.934 254 K CA -2.649 53.711 56.287 0.122 0.000 0.801 254 K CB 1.807 34.424 32.500 0.196 0.000 1.137 254 K HN -0.017 nan 8.250 nan 0.000 0.424 255 P HA 0.081 nan 4.420 nan 0.000 0.268 255 P C -1.434 175.792 177.300 -0.123 0.000 1.205 255 P CA -0.187 62.894 63.100 -0.032 0.000 0.771 255 P CB 1.039 32.734 31.700 -0.008 0.000 0.858 256 A N 1.798 124.466 122.820 -0.252 0.000 2.513 256 A HA 0.535 4.855 4.320 -0.000 0.000 0.296 256 A C -0.006 177.402 177.584 -0.294 0.000 1.052 256 A CA -0.514 51.254 52.037 -0.447 0.000 0.714 256 A CB 0.830 19.068 19.000 -1.270 0.000 1.279 256 A HN 0.552 nan 8.150 nan 0.000 0.397 257 S N 1.968 117.551 115.700 -0.195 0.000 2.645 257 S HA 0.516 4.986 4.470 -0.000 0.000 0.266 257 S C 1.144 175.675 174.600 -0.115 0.000 1.258 257 S CA -0.611 57.519 58.200 -0.118 0.000 0.990 257 S CB 0.322 63.485 63.200 -0.061 0.000 0.967 257 S HN 0.563 nan 8.310 nan 0.000 0.556 258 I N 0.747 121.275 120.570 -0.070 0.000 2.208 258 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 258 I C 2.697 178.825 176.117 0.017 0.000 1.097 258 I CA 1.812 63.091 61.300 -0.036 0.000 1.363 258 I CB -1.709 36.270 38.000 -0.034 0.000 1.051 258 I HN 0.858 nan 8.210 nan 0.000 0.413 259 E N 1.519 121.724 120.200 0.008 0.000 2.058 259 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 259 E C 2.061 178.731 176.600 0.117 0.000 0.997 259 E CA 1.704 58.138 56.400 0.056 0.000 0.801 259 E CB -0.113 29.599 29.700 0.020 0.000 0.746 259 E HN 0.492 nan 8.360 nan 0.000 0.450 260 E N -0.313 119.924 120.200 0.062 0.000 2.106 260 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 260 E C 2.247 178.957 176.600 0.184 0.000 0.984 260 E CA 1.187 57.653 56.400 0.109 0.000 0.806 260 E CB -0.158 29.577 29.700 0.060 0.000 0.750 260 E HN 0.365 nan 8.360 nan 0.000 0.458 261 I N 0.325 120.940 120.570 0.074 0.000 2.226 261 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 261 I C 2.397 178.607 176.117 0.156 0.000 1.100 261 I CA 1.097 62.482 61.300 0.141 0.000 1.374 261 I CB -0.261 37.746 38.000 0.012 0.000 1.057 261 I HN 0.150 nan 8.210 nan 0.000 0.413 262 Y N 1.727 122.032 120.300 0.009 0.000 2.165 262 Y HA -0.311 4.239 4.550 -0.000 0.000 0.286 262 Y C 2.659 178.509 175.900 -0.084 0.000 1.155 262 Y CA 1.641 59.721 58.100 -0.033 0.000 1.164 262 Y CB -0.181 38.255 38.460 -0.041 0.000 0.978 262 Y HN 0.157 nan 8.280 nan 0.000 0.513 263 Q N 0.226 120.002 119.800 -0.041 0.000 2.079 263 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 263 Q C 2.611 178.526 176.000 -0.141 0.000 0.974 263 Q CA 1.437 57.156 55.803 -0.139 0.000 0.840 263 Q CB -0.963 27.784 28.738 0.014 0.000 0.898 263 Q HN 0.628 nan 8.270 nan 0.000 0.430 264 A N 0.439 123.250 122.820 -0.015 0.000 1.908 264 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 264 A C 2.451 179.993 177.584 -0.070 0.000 1.181 264 A CA 1.678 53.703 52.037 -0.021 0.000 0.627 264 A CB -0.687 18.354 19.000 0.069 0.000 0.818 264 A HN 0.214 nan 8.150 nan 0.000 0.445 265 V N 0.028 119.889 119.914 -0.090 0.000 2.358 265 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 265 V C 2.511 178.494 176.094 -0.186 0.000 1.047 265 V CA 2.298 64.541 62.300 -0.096 0.000 1.035 265 V CB -0.615 31.176 31.823 -0.054 0.000 0.658 265 V HN 0.684 nan 8.190 nan 0.000 0.452 266 K N -0.178 119.934 120.400 -0.480 0.000 2.063 266 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 266 K C 2.187 178.653 176.600 -0.224 0.000 1.048 266 K CA 1.567 57.455 56.287 -0.666 0.000 0.928 266 K CB -0.054 31.843 32.500 -1.004 0.000 0.713 266 K HN 0.360 nan 8.250 nan 0.000 0.442 267 E N 0.211 120.311 120.200 -0.166 0.000 2.106 267 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 267 E C 1.920 178.503 176.600 -0.028 0.000 0.984 267 E CA 1.154 57.510 56.400 -0.075 0.000 0.806 267 E CB -0.235 29.423 29.700 -0.070 0.000 0.750 267 E HN 0.428 nan 8.360 nan 0.000 0.458 268 A N 0.927 123.731 122.820 -0.027 0.000 1.898 268 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 268 A C 2.494 180.108 177.584 0.050 0.000 1.181 268 A CA 1.731 53.771 52.037 0.004 0.000 0.620 268 A CB -0.498 18.502 19.000 0.000 0.000 0.819 268 A HN 0.182 nan 8.150 nan 0.000 0.442 269 S N 0.261 116.017 115.700 0.093 0.000 2.382 269 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 269 S C 1.518 176.219 174.600 0.169 0.000 1.027 269 S CA 1.654 59.963 58.200 0.182 0.000 0.991 269 S CB -0.487 62.913 63.200 0.333 0.000 0.823 269 S HN 0.783 nan 8.310 nan 0.000 0.469 270 N N 0.181 118.963 118.700 0.136 0.000 2.353 270 N HA 0.182 4.922 4.740 -0.000 0.000 0.185 270 N C 1.131 176.678 175.510 0.061 0.000 1.098 270 N CA 0.285 53.400 53.050 0.107 0.000 0.872 270 N CB 0.365 38.914 38.487 0.104 0.000 0.970 270 N HN 0.352 nan 8.380 nan 0.000 0.467 271 G N 1.298 110.125 108.800 0.045 0.000 3.110 271 G HA2 0.103 4.063 3.960 -0.000 0.000 0.207 271 G HA3 0.103 4.063 3.960 -0.000 0.000 0.207 271 G C -1.426 173.485 174.900 0.018 0.000 1.841 271 G CA -0.090 45.024 45.100 0.023 0.000 0.751 271 G HN -0.053 nan 8.290 nan 0.000 0.771 272 P HA 0.042 nan 4.420 nan 0.000 0.223 272 P C 1.027 178.328 177.300 0.001 0.000 1.151 272 P CA 1.085 64.184 63.100 -0.000 0.000 0.787 272 P CB 0.188 31.883 31.700 -0.008 0.000 0.788 273 M N -0.763 118.848 119.600 0.018 0.000 2.673 273 M HA 0.156 4.636 4.480 -0.000 0.000 0.334 273 M C 0.496 176.827 176.300 0.051 0.000 1.211 273 M CA -0.419 54.897 55.300 0.027 0.000 0.962 273 M CB 0.327 32.951 32.600 0.039 0.000 1.343 273 M HN -0.199 nan 8.290 nan 0.000 0.511 274 K N 0.881 121.305 120.400 0.040 0.000 2.491 274 K HA 0.102 4.422 4.320 -0.000 0.000 0.279 274 K C 1.155 177.745 176.600 -0.016 0.000 1.026 274 K CA 1.374 57.689 56.287 0.047 0.000 1.070 274 K CB 0.225 32.742 32.500 0.028 0.000 0.887 274 K HN 0.537 nan 8.250 nan 0.000 0.481 275 G N 3.624 112.394 108.800 -0.050 0.000 2.205 275 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 275 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 275 G C 0.649 175.311 174.900 -0.398 0.000 0.980 275 G CA 0.542 45.415 45.100 -0.378 0.000 0.632 275 G HN 0.640 nan 8.290 nan 0.000 0.533 276 I N -0.928 119.602 120.570 -0.067 0.000 3.132 276 I HA 0.439 4.609 4.170 -0.000 0.000 0.255 276 I C 1.162 177.407 176.117 0.213 0.000 1.118 276 I CA 0.313 61.627 61.300 0.023 0.000 1.463 276 I CB 0.065 38.064 38.000 -0.002 0.000 1.356 276 I HN 0.238 nan 8.210 nan 0.000 0.463 277 M N 0.956 120.695 119.600 0.231 0.000 2.264 277 M HA 0.556 5.036 4.480 -0.000 0.000 0.352 277 M C -0.176 176.305 176.300 0.302 0.000 1.173 277 M CA -0.144 55.298 55.300 0.235 0.000 1.075 277 M CB 1.262 33.945 32.600 0.138 0.000 1.621 277 M HN 0.095 nan 8.290 nan 0.000 0.457 278 G N 3.087 111.963 108.800 0.126 0.000 2.818 278 G HA2 0.767 4.727 3.960 -0.000 0.000 0.286 278 G HA3 0.767 4.727 3.960 -0.000 0.000 0.286 278 G C -2.111 172.789 174.900 0.001 0.000 1.364 278 G CA -0.633 44.338 45.100 -0.214 0.000 0.938 278 G HN 0.841 nan 8.290 nan 0.000 0.490 279 Y N -2.587 117.661 120.300 -0.087 0.000 2.609 279 Y HA 0.825 5.375 4.550 -0.000 0.000 0.336 279 Y C -0.624 175.343 175.900 0.112 0.000 1.129 279 Y CA -1.222 56.906 58.100 0.047 0.000 1.040 279 Y CB 1.830 40.288 38.460 -0.003 0.000 1.310 279 Y HN 0.743 nan 8.280 nan 0.000 0.460 280 T N 0.452 115.239 114.554 0.387 0.000 2.894 280 T HA 0.496 4.846 4.350 -0.000 0.000 0.309 280 T C -0.402 174.484 174.700 0.309 0.000 1.208 280 T CA -0.082 62.191 62.100 0.288 0.000 1.016 280 T CB 1.227 70.205 68.868 0.184 0.000 1.192 280 T HN 1.160 nan 8.240 nan 0.000 0.491 281 S N 1.539 117.358 115.700 0.198 0.000 2.749 281 S HA 0.378 4.848 4.470 -0.000 0.000 0.246 281 S C -0.291 174.339 174.600 0.049 0.000 1.023 281 S CA -0.577 57.669 58.200 0.077 0.000 1.012 281 S CB 0.078 63.270 63.200 -0.013 0.000 0.942 281 S HN 0.608 nan 8.310 nan 0.000 0.531 282 D N 2.266 122.701 120.400 0.057 0.000 2.340 282 D HA 0.344 4.984 4.640 -0.000 0.000 0.251 282 D C -0.573 175.745 176.300 0.031 0.000 1.080 282 D CA -0.439 53.571 54.000 0.018 0.000 0.971 282 D CB 0.596 41.382 40.800 -0.025 0.000 1.137 282 D HN 0.007 nan 8.370 nan 0.000 0.475 283 D N 0.814 121.219 120.400 0.008 0.000 2.801 283 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 283 D C 0.024 176.321 176.300 -0.004 0.000 1.128 283 D CA -0.099 53.914 54.000 0.023 0.000 1.003 283 D CB -0.368 40.438 40.800 0.011 0.000 1.110 283 D HN 0.101 nan 8.370 nan 0.000 0.477 284 V N -0.948 118.963 119.914 -0.004 0.000 3.003 284 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 284 V C 0.693 176.716 176.094 -0.118 0.000 1.078 284 V CA -0.703 61.516 62.300 -0.135 0.000 1.083 284 V CB 1.281 32.961 31.823 -0.239 0.000 1.039 284 V HN 0.095 nan 8.190 nan 0.000 0.481 285 V N 0.135 119.891 119.914 -0.265 0.000 3.155 285 V HA 0.652 4.772 4.120 -0.000 0.000 0.313 285 V C 1.357 177.166 176.094 -0.475 0.000 1.162 285 V CA 0.050 62.205 62.300 -0.242 0.000 1.048 285 V CB 0.922 32.697 31.823 -0.079 0.000 1.092 285 V HN 1.244 nan 8.190 nan 0.000 0.447 286 S N 0.328 115.835 115.700 -0.321 0.000 2.365 286 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 286 S C 1.816 176.350 174.600 -0.110 0.000 1.039 286 S CA 2.332 60.406 58.200 -0.210 0.000 1.033 286 S CB -1.528 61.745 63.200 0.121 0.000 0.887 286 S HN 1.621 nan 8.310 nan 0.000 0.447 287 T N -0.150 114.334 114.554 -0.117 0.000 2.897 287 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 287 T C 1.224 175.820 174.700 -0.174 0.000 1.084 287 T CA 1.372 63.406 62.100 -0.111 0.000 1.123 287 T CB -0.730 68.079 68.868 -0.098 0.000 0.865 287 T HN 0.341 nan 8.240 nan 0.000 0.496 288 D N 0.695 120.909 120.400 -0.309 0.000 2.309 288 D HA 0.008 4.648 4.640 -0.000 0.000 0.212 288 D C 0.824 176.748 176.300 -0.626 0.000 0.968 288 D CA 0.740 54.440 54.000 -0.500 0.000 0.882 288 D CB -0.267 40.118 40.800 -0.692 0.000 0.918 288 D HN 0.528 nan 8.370 nan 0.000 0.503 289 F N 0.265 120.086 119.950 -0.216 0.000 2.695 289 F HA 0.272 4.799 4.527 -0.000 0.000 0.303 289 F C 1.003 176.781 175.800 -0.038 0.000 1.091 289 F CA -0.494 57.431 58.000 -0.124 0.000 1.300 289 F CB 0.074 38.995 39.000 -0.132 0.000 1.071 289 F HN -0.247 nan 8.300 nan 0.000 0.578 290 I N 1.133 121.739 120.570 0.060 0.000 2.664 290 I HA 0.097 4.266 4.170 -0.000 0.000 0.284 290 I C 1.421 177.610 176.117 0.121 0.000 1.154 290 I CA 0.956 62.295 61.300 0.066 0.000 1.402 290 I CB -0.301 37.674 38.000 -0.042 0.000 1.395 290 I HN 0.494 nan 8.210 nan 0.000 0.545 291 G N 4.059 112.998 108.800 0.232 0.000 2.175 291 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 291 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 291 G C 0.451 175.435 174.900 0.139 0.000 0.982 291 G CA -0.092 45.122 45.100 0.190 0.000 0.641 291 G HN 0.684 nan 8.290 nan 0.000 0.527 292 C N 1.572 120.982 119.300 0.183 0.000 2.648 292 C HA 0.509 4.969 4.460 -0.000 0.000 0.415 292 C C 1.950 177.071 174.990 0.218 0.000 1.366 292 C CA 0.727 59.887 59.018 0.236 0.000 1.756 292 C CB -0.093 27.865 27.740 0.363 0.000 2.549 292 C HN 0.503 nan 8.230 nan 0.000 0.597 293 K N 3.490 124.000 120.400 0.182 0.000 2.426 293 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 293 K C -0.113 176.505 176.600 0.031 0.000 1.028 293 K CA 0.411 56.733 56.287 0.059 0.000 1.047 293 K CB 0.108 32.578 32.500 -0.049 0.000 0.821 293 K HN 0.721 nan 8.250 nan 0.000 0.513 294 Y N 0.616 120.964 120.300 0.081 0.000 2.457 294 Y HA -0.082 4.468 4.550 -0.000 0.000 0.341 294 Y C 1.775 177.729 175.900 0.090 0.000 1.240 294 Y CA 0.093 58.238 58.100 0.075 0.000 1.437 294 Y CB 0.967 39.479 38.460 0.088 0.000 1.328 294 Y HN -0.091 nan 8.280 nan 0.000 0.588 295 S N -0.161 115.666 115.700 0.211 0.000 2.425 295 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 295 S C 0.241 174.922 174.600 0.136 0.000 1.024 295 S CA 0.608 58.893 58.200 0.142 0.000 0.951 295 S CB 0.126 63.366 63.200 0.067 0.000 0.796 295 S HN 0.484 nan 8.310 nan 0.000 0.498 296 S N 0.173 115.973 115.700 0.166 0.000 2.592 296 S HA 0.577 5.047 4.470 -0.000 0.000 0.275 296 S C -1.930 172.739 174.600 0.114 0.000 1.169 296 S CA -0.660 57.601 58.200 0.103 0.000 0.958 296 S CB 0.479 63.704 63.200 0.042 0.000 1.095 296 S HN 0.107 nan 8.310 nan 0.000 0.471 297 I N 4.487 125.105 120.570 0.080 0.000 2.448 297 I HA 0.412 4.582 4.170 -0.000 0.000 0.281 297 I C -0.375 175.829 176.117 0.146 0.000 1.027 297 I CA -0.474 60.872 61.300 0.077 0.000 1.111 297 I CB 1.580 39.612 38.000 0.054 0.000 1.236 297 I HN 0.547 nan 8.210 nan 0.000 0.452 298 L N 5.859 127.183 121.223 0.168 0.000 2.513 298 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 298 L C 0.205 177.242 176.870 0.278 0.000 1.187 298 L CA 0.747 55.700 54.840 0.188 0.000 0.895 298 L CB 0.152 42.329 42.059 0.196 0.000 1.147 298 L HN 0.519 nan 8.230 nan 0.000 0.483 299 D N 4.783 125.329 120.400 0.243 0.000 2.479 299 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 299 D C 0.855 177.270 176.300 0.191 0.000 1.131 299 D CA -0.108 54.073 54.000 0.302 0.000 0.916 299 D CB 0.827 41.852 40.800 0.374 0.000 1.022 299 D HN 0.662 nan 8.370 nan 0.000 0.515 300 K N 3.129 123.642 120.400 0.189 0.000 2.032 300 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 300 K C 1.056 177.670 176.600 0.023 0.000 1.048 300 K CA 1.164 57.496 56.287 0.077 0.000 0.927 300 K CB 0.237 32.677 32.500 -0.100 0.000 0.712 300 K HN 0.261 nan 8.250 nan 0.000 0.441 301 N N 0.346 119.070 118.700 0.040 0.000 2.381 301 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 301 N C 1.300 176.834 175.510 0.040 0.000 1.025 301 N CA 1.156 54.222 53.050 0.026 0.000 0.888 301 N CB -0.138 38.371 38.487 0.037 0.000 0.965 301 N HN 0.290 nan 8.380 nan 0.000 0.438 302 A N -0.146 122.715 122.820 0.068 0.000 2.132 302 A HA 0.114 4.434 4.320 -0.000 0.000 0.213 302 A C 0.907 178.492 177.584 0.003 0.000 1.154 302 A CA -0.179 51.886 52.037 0.047 0.000 0.753 302 A CB -0.134 18.910 19.000 0.073 0.000 0.826 302 A HN 0.260 nan 8.150 nan 0.000 0.469 303 C N 1.003 120.305 119.300 0.002 0.000 2.662 303 C HA 0.485 4.945 4.460 -0.000 0.000 0.420 303 C C 0.385 175.355 174.990 -0.033 0.000 1.314 303 C CA -0.254 58.750 59.018 -0.024 0.000 1.963 303 C CB -1.256 26.478 27.740 -0.011 0.000 2.686 303 C HN 0.562 nan 8.230 nan 0.000 0.609 304 I N 0.727 121.266 120.570 -0.053 0.000 2.730 304 I HA 0.831 5.001 4.170 -0.000 0.000 0.298 304 I C -0.349 175.726 176.117 -0.069 0.000 1.089 304 I CA -0.734 60.536 61.300 -0.050 0.000 1.041 304 I CB 1.848 39.823 38.000 -0.041 0.000 1.235 304 I HN 0.586 nan 8.210 nan 0.000 0.423 305 A N 4.297 127.087 122.820 -0.050 0.000 2.330 305 A HA 0.629 4.949 4.320 -0.000 0.000 0.313 305 A C 0.111 177.692 177.584 -0.006 0.000 1.124 305 A CA -0.567 51.442 52.037 -0.047 0.000 0.774 305 A CB 1.583 20.555 19.000 -0.046 0.000 1.198 305 A HN 0.907 nan 8.150 nan 0.000 0.465 306 L N 2.331 123.575 121.223 0.034 0.000 2.044 306 L HA 0.109 4.449 4.340 -0.000 0.000 0.205 306 L C 0.713 177.626 176.870 0.072 0.000 1.075 306 L CA 2.421 57.314 54.840 0.090 0.000 0.747 306 L CB -0.384 41.807 42.059 0.220 0.000 0.903 306 L HN 0.974 nan 8.230 nan 0.000 0.435 307 N N -3.359 115.390 118.700 0.081 0.000 3.418 307 N HA 0.160 4.900 4.740 -0.000 0.000 0.316 307 N C -0.105 175.421 175.510 0.026 0.000 1.601 307 N CA -0.013 53.065 53.050 0.048 0.000 0.805 307 N CB -0.262 38.255 38.487 0.051 0.000 1.873 307 N HN -0.063 nan 8.380 nan 0.000 0.615 308 D N -1.660 118.744 120.400 0.008 0.000 2.371 308 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 308 D C 0.728 177.013 176.300 -0.026 0.000 0.986 308 D CA 1.179 55.165 54.000 -0.023 0.000 0.899 308 D CB -0.301 40.484 40.800 -0.025 0.000 0.902 308 D HN 0.481 nan 8.370 nan 0.000 0.530 309 S N -2.032 113.686 115.700 0.029 0.000 2.632 309 S HA 0.237 4.707 4.470 -0.000 0.000 0.237 309 S C -0.102 174.592 174.600 0.156 0.000 1.037 309 S CA -0.860 57.373 58.200 0.056 0.000 1.009 309 S CB -0.188 63.046 63.200 0.056 0.000 0.974 309 S HN 0.101 nan 8.310 nan 0.000 0.544 310 F N 2.260 122.185 119.950 -0.043 0.000 2.496 310 F HA 0.736 5.263 4.527 -0.000 0.000 0.341 310 F C -1.053 174.723 175.800 -0.039 0.000 1.134 310 F CA -1.046 56.933 58.000 -0.034 0.000 0.968 310 F CB 1.824 40.809 39.000 -0.025 0.000 1.205 310 F HN -0.035 nan 8.300 nan 0.000 0.436 311 V N 5.016 124.701 119.914 -0.383 0.000 3.007 311 V HA 0.474 4.594 4.120 -0.000 0.000 0.311 311 V C -0.986 174.896 176.094 -0.353 0.000 1.120 311 V CA -1.246 60.882 62.300 -0.286 0.000 0.980 311 V CB 2.420 34.142 31.823 -0.167 0.000 1.033 311 V HN 0.573 nan 8.190 nan 0.000 0.429 312 K N 3.314 123.569 120.400 -0.243 0.000 2.394 312 K HA 0.700 5.020 4.320 -0.000 0.000 0.260 312 K C -1.687 174.835 176.600 -0.129 0.000 0.967 312 K CA -0.520 55.648 56.287 -0.198 0.000 0.855 312 K CB 1.095 33.491 32.500 -0.174 0.000 1.101 312 K HN 0.628 nan 8.250 nan 0.000 0.433 313 L N 5.440 126.594 121.223 -0.115 0.000 2.307 313 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 313 L C -0.407 176.405 176.870 -0.097 0.000 1.023 313 L CA -1.124 53.668 54.840 -0.080 0.000 0.810 313 L CB 1.488 43.514 42.059 -0.055 0.000 1.231 313 L HN 0.497 nan 8.230 nan 0.000 0.423 314 I N 2.287 122.800 120.570 -0.095 0.000 2.362 314 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 314 I C -0.047 175.962 176.117 -0.180 0.000 0.994 314 I CA 0.011 61.205 61.300 -0.177 0.000 1.158 314 I CB 1.491 39.379 38.000 -0.186 0.000 1.315 314 I HN 0.507 nan 8.210 nan 0.000 0.451 315 S N 6.166 121.718 115.700 -0.246 0.000 2.614 315 S HA 0.589 5.059 4.470 -0.000 0.000 0.288 315 S C -1.248 173.219 174.600 -0.221 0.000 1.137 315 S CA -0.502 57.600 58.200 -0.162 0.000 0.992 315 S CB 0.814 63.981 63.200 -0.055 0.000 1.026 315 S HN 0.397 nan 8.310 nan 0.000 0.486 316 W N 3.895 125.090 121.300 -0.175 0.000 2.283 316 W HA 0.619 5.279 4.660 -0.000 0.000 0.341 316 W C -0.485 175.971 176.519 -0.104 0.000 1.206 316 W CA -0.259 56.883 57.345 -0.338 0.000 1.294 316 W CB 0.738 29.507 29.460 -1.152 0.000 1.154 316 W HN 0.663 nan 8.180 nan 0.000 0.613 317 Y N -0.729 119.558 120.300 -0.022 0.000 2.436 317 Y HA 0.245 4.795 4.550 -0.000 0.000 0.327 317 Y C -1.106 174.827 175.900 0.055 0.000 1.138 317 Y CA -2.293 55.814 58.100 0.011 0.000 1.042 317 Y CB 0.419 38.894 38.460 0.025 0.000 1.302 317 Y HN 0.330 nan 8.280 nan 0.000 0.439 318 D N 3.219 123.702 120.400 0.137 0.000 2.359 318 D HA 0.042 4.682 4.640 -0.000 0.000 0.250 318 D C 0.636 177.010 176.300 0.123 0.000 1.264 318 D CA 0.354 54.412 54.000 0.096 0.000 0.911 318 D CB 0.271 41.185 40.800 0.189 0.000 1.056 318 D HN 0.891 nan 8.370 nan 0.000 0.499 319 N N 2.789 121.473 118.700 -0.028 0.000 2.272 319 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 319 N C 1.084 176.687 175.510 0.154 0.000 1.014 319 N CA 1.068 54.178 53.050 0.101 0.000 0.870 319 N CB 0.110 38.547 38.487 -0.083 0.000 0.975 319 N HN 0.462 nan 8.380 nan 0.000 0.433 320 E N 0.200 120.480 120.200 0.134 0.000 2.024 320 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 320 E C 1.735 178.405 176.600 0.116 0.000 0.974 320 E CA 0.996 57.481 56.400 0.141 0.000 0.810 320 E CB -0.000 29.818 29.700 0.196 0.000 0.775 320 E HN 0.290 nan 8.360 nan 0.000 0.453 321 S N 0.335 116.090 115.700 0.092 0.000 2.371 321 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 321 S C 1.971 176.622 174.600 0.084 0.000 1.029 321 S CA 0.913 59.128 58.200 0.024 0.000 0.978 321 S CB -0.375 62.842 63.200 0.029 0.000 0.833 321 S HN 0.418 nan 8.310 nan 0.000 0.466 322 G N 0.218 109.110 108.800 0.154 0.000 2.459 322 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 322 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 322 G C 1.287 176.273 174.900 0.143 0.000 1.183 322 G CA 0.937 46.133 45.100 0.160 0.000 0.776 322 G HN 0.525 nan 8.290 nan 0.000 0.552 323 Y N 1.919 122.267 120.300 0.079 0.000 2.181 323 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 323 Y C 3.171 179.086 175.900 0.025 0.000 1.146 323 Y CA 1.851 59.985 58.100 0.056 0.000 1.164 323 Y CB -0.164 38.345 38.460 0.081 0.000 0.982 323 Y HN 0.229 nan 8.280 nan 0.000 0.515 324 S N 0.430 116.199 115.700 0.115 0.000 2.368 324 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 324 S C 1.748 176.310 174.600 -0.064 0.000 1.030 324 S CA 1.361 59.572 58.200 0.019 0.000 0.999 324 S CB -0.389 62.831 63.200 0.034 0.000 0.844 324 S HN 0.573 nan 8.310 nan 0.000 0.459 325 N N 0.770 119.438 118.700 -0.053 0.000 2.244 325 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 325 N C 1.735 177.178 175.510 -0.113 0.000 1.016 325 N CA 0.635 53.642 53.050 -0.072 0.000 0.866 325 N CB -0.077 38.375 38.487 -0.058 0.000 0.980 325 N HN 0.213 nan 8.380 nan 0.000 0.430 326 R N 1.285 121.693 120.500 -0.154 0.000 2.092 326 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 326 R C 2.254 178.407 176.300 -0.246 0.000 1.119 326 R CA 0.313 56.294 56.100 -0.199 0.000 0.970 326 R CB -1.101 29.066 30.300 -0.221 0.000 0.864 326 R HN 0.287 nan 8.270 nan 0.000 0.440 327 L N 0.601 121.626 121.223 -0.330 0.000 2.046 327 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 327 L C 2.105 178.883 176.870 -0.153 0.000 1.077 327 L CA 1.123 55.800 54.840 -0.272 0.000 0.747 327 L CB -0.164 41.731 42.059 -0.273 0.000 0.896 327 L HN -0.121 nan 8.230 nan 0.000 0.432 328 V N -0.032 119.810 119.914 -0.119 0.000 2.343 328 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 328 V C 2.183 178.233 176.094 -0.073 0.000 1.051 328 V CA 2.002 64.255 62.300 -0.078 0.000 1.036 328 V CB -0.758 31.031 31.823 -0.056 0.000 0.654 328 V HN 0.494 nan 8.190 nan 0.000 0.451 329 D N -0.082 120.267 120.400 -0.085 0.000 2.104 329 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 329 D C 1.962 178.232 176.300 -0.050 0.000 0.994 329 D CA 1.311 55.269 54.000 -0.069 0.000 0.830 329 D CB -0.383 40.361 40.800 -0.093 0.000 0.959 329 D HN 0.339 nan 8.370 nan 0.000 0.452 330 L N 0.750 121.921 121.223 -0.087 0.000 2.046 330 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 330 L C 2.116 178.944 176.870 -0.070 0.000 1.077 330 L CA 1.792 56.584 54.840 -0.080 0.000 0.747 330 L CB -0.783 41.203 42.059 -0.122 0.000 0.896 330 L HN -0.012 nan 8.230 nan 0.000 0.432 331 A N -1.200 121.568 122.820 -0.087 0.000 1.877 331 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 331 A C 2.268 179.810 177.584 -0.069 0.000 1.186 331 A CA 2.059 54.041 52.037 -0.092 0.000 0.620 331 A CB -1.137 17.811 19.000 -0.087 0.000 0.822 331 A HN 0.296 nan 8.150 nan 0.000 0.443 332 V N -1.445 118.446 119.914 -0.039 0.000 2.343 332 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 332 V C 2.371 178.460 176.094 -0.009 0.000 1.051 332 V CA 2.182 64.468 62.300 -0.022 0.000 1.036 332 V CB -1.000 30.818 31.823 -0.009 0.000 0.654 332 V HN 0.725 nan 8.190 nan 0.000 0.451 333 Y N 0.496 120.734 120.300 -0.103 0.000 2.200 333 Y HA -0.192 4.358 4.550 -0.000 0.000 0.290 333 Y C 2.360 178.193 175.900 -0.111 0.000 1.137 333 Y CA 1.691 59.730 58.100 -0.101 0.000 1.163 333 Y CB -0.279 38.108 38.460 -0.122 0.000 0.988 333 Y HN 0.033 nan 8.280 nan 0.000 0.518 334 V N 0.524 120.315 119.914 -0.205 0.000 2.287 334 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 334 V C 2.689 178.682 176.094 -0.169 0.000 1.053 334 V CA 1.928 64.048 62.300 -0.300 0.000 1.027 334 V CB -1.592 30.032 31.823 -0.331 0.000 0.646 334 V HN 0.575 nan 8.190 nan 0.000 0.447 335 A N 0.626 123.367 122.820 -0.131 0.000 1.933 335 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 335 A C 2.518 180.040 177.584 -0.102 0.000 1.175 335 A CA 2.290 54.275 52.037 -0.088 0.000 0.628 335 A CB -0.774 18.187 19.000 -0.066 0.000 0.814 335 A HN 0.711 nan 8.150 nan 0.000 0.444 336 S N -0.915 114.693 115.700 -0.154 0.000 2.474 336 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 336 S C 1.657 176.147 174.600 -0.184 0.000 0.997 336 S CA 0.767 58.873 58.200 -0.157 0.000 0.949 336 S CB -0.261 62.842 63.200 -0.161 0.000 0.766 336 S HN 0.499 nan 8.310 nan 0.000 0.517 337 R N 1.597 121.961 120.500 -0.225 0.000 2.317 337 R HA 0.317 4.657 4.340 -0.000 0.000 0.208 337 R C 1.025 177.283 176.300 -0.069 0.000 0.914 337 R CA 0.640 56.644 56.100 -0.160 0.000 1.060 337 R CB -0.558 29.657 30.300 -0.143 0.000 1.015 337 R HN 0.610 nan 8.270 nan 0.000 0.498 338 G N 1.222 109.990 108.800 -0.052 0.000 3.209 338 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 338 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 338 G C -0.630 174.269 174.900 -0.001 0.000 1.065 338 G CA -0.829 44.253 45.100 -0.029 0.000 0.812 338 G HN 0.068 nan 8.290 nan 0.000 0.573 339 L N 0.000 121.222 121.223 -0.002 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.847 54.840 0.012 0.000 0.813 339 L CB 0.000 42.060 42.059 0.003 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502