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 3f97_1_B DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN TT 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.602 174.700 -0.163 0.000 1.109 54 T CA 0.000 62.010 62.100 -0.150 0.000 1.349 54 T CB 0.000 68.776 68.868 -0.154 0.000 0.612 55 K N 1.667 121.948 120.400 -0.198 0.000 2.373 55 K HA 0.332 4.649 4.320 -0.004 0.000 0.202 55 K C 0.382 176.791 176.600 -0.318 0.000 1.025 55 K CA -0.170 56.012 56.287 -0.175 0.000 1.115 55 K CB 0.590 33.050 32.500 -0.067 0.000 0.858 55 K HN 0.563 nan 8.250 nan 0.000 0.525 56 I N 4.822 125.128 120.570 -0.439 0.000 2.517 56 I HA 0.040 4.207 4.170 -0.004 0.000 0.285 56 I C -1.964 173.795 176.117 -0.596 0.000 1.106 56 I CA -1.928 58.976 61.300 -0.660 0.000 1.402 56 I CB 0.334 37.983 38.000 -0.584 0.000 1.399 56 I HN -0.133 nan 8.210 nan 0.000 0.535 57 P HA 0.119 nan 4.420 nan 0.000 0.271 57 P C -0.589 176.505 177.300 -0.345 0.000 1.216 57 P CA -0.243 62.562 63.100 -0.491 0.000 0.776 57 P CB 0.540 31.928 31.700 -0.518 0.000 0.881 58 R N 0.980 121.340 120.500 -0.234 0.000 2.784 58 R HA 0.297 4.634 4.340 -0.004 0.000 0.266 58 R C 1.157 177.363 176.300 -0.157 0.000 1.044 58 R CA -0.012 55.985 56.100 -0.172 0.000 1.151 58 R CB -0.027 30.201 30.300 -0.120 0.000 1.037 58 R HN 0.567 nan 8.270 nan 0.000 0.478 59 G N 0.650 109.370 108.800 -0.133 0.000 2.380 59 G HA2 -0.088 3.870 3.960 -0.004 0.000 0.242 59 G HA3 -0.088 3.870 3.960 -0.004 0.000 0.242 59 G C 0.140 174.983 174.900 -0.094 0.000 1.298 59 G CA -0.379 44.653 45.100 -0.112 0.000 0.878 59 G HN 0.749 nan 8.290 nan 0.000 0.542 60 N N 1.023 119.686 118.700 -0.061 0.000 2.463 60 N HA 0.036 4.774 4.740 -0.004 0.000 0.181 60 N C 1.556 177.009 175.510 -0.095 0.000 1.078 60 N CA 0.105 53.145 53.050 -0.018 0.000 0.902 60 N CB 0.322 38.853 38.487 0.074 0.000 0.970 60 N HN 0.574 nan 8.380 nan 0.000 0.451 61 G N 1.111 109.654 108.800 -0.428 0.000 2.588 61 G HA2 0.155 4.113 3.960 -0.004 0.000 0.281 61 G HA3 0.155 4.113 3.960 -0.004 0.000 0.281 61 G C -1.549 173.251 174.900 -0.167 0.000 1.236 61 G CA -0.801 43.927 45.100 -0.621 0.000 0.969 61 G HN -0.034 nan 8.290 nan 0.000 0.504 62 P HA 0.041 nan 4.420 nan 0.000 0.235 62 P C -0.385 176.854 177.300 -0.102 0.000 1.177 62 P CA 0.454 63.502 63.100 -0.088 0.000 0.785 62 P CB 0.201 31.816 31.700 -0.141 0.000 0.885 63 Y N 1.377 121.670 120.300 -0.011 0.000 2.299 63 Y HA 0.194 4.741 4.550 -0.005 0.000 0.326 63 Y C 1.606 177.492 175.900 -0.024 0.000 1.164 63 Y CA -0.536 57.569 58.100 0.008 0.000 1.234 63 Y CB 0.523 39.000 38.460 0.028 0.000 1.219 63 Y HN -0.102 nan 8.280 nan 0.000 0.497 64 S N 1.426 117.213 115.700 0.144 0.000 2.576 64 S HA 0.500 4.968 4.470 -0.004 0.000 0.276 64 S C -0.558 174.063 174.600 0.035 0.000 1.339 64 S CA -0.897 57.343 58.200 0.066 0.000 1.039 64 S CB 0.943 64.176 63.200 0.055 0.000 0.902 64 S HN 0.387 nan 8.310 nan 0.000 0.516 65 V N 2.154 122.048 119.914 -0.033 0.000 2.495 65 V HA 0.731 4.848 4.120 -0.004 0.000 0.298 65 V C 0.855 176.817 176.094 -0.219 0.000 1.031 65 V CA -0.319 61.905 62.300 -0.127 0.000 0.871 65 V CB 1.419 33.185 31.823 -0.095 0.000 0.988 65 V HN 1.157 nan 8.190 nan 0.000 0.432 66 G N 1.803 110.261 108.800 -0.569 0.000 2.471 66 G HA2 0.601 4.558 3.960 -0.004 0.000 0.332 66 G HA3 0.601 4.558 3.960 -0.004 0.000 0.332 66 G C -1.145 173.169 174.900 -0.977 0.000 1.176 66 G CA -0.503 44.119 45.100 -0.795 0.000 0.949 66 G HN 0.881 nan 8.290 nan 0.000 0.488 67 C N -0.008 119.042 119.300 -0.417 0.000 2.783 67 C HA 0.902 5.360 4.460 -0.004 0.000 0.312 67 C C -0.119 174.743 174.990 -0.212 0.000 1.182 67 C CA -0.088 58.828 59.018 -0.169 0.000 1.432 67 C CB 0.993 28.784 27.740 0.085 0.000 1.933 67 C HN 1.034 nan 8.230 nan 0.000 0.473 68 T N 2.507 116.867 114.554 -0.323 0.000 2.762 68 T HA 0.549 4.896 4.350 -0.004 0.000 0.301 68 T C -2.148 172.374 174.700 -0.297 0.000 1.299 68 T CA -0.221 61.470 62.100 -0.681 0.000 1.005 68 T CB 1.761 70.111 68.868 -0.863 0.000 1.377 68 T HN 0.761 nan 8.240 nan 0.000 0.504 69 D N 1.510 121.820 120.400 -0.150 0.000 2.350 69 D HA 0.605 5.243 4.640 -0.004 0.000 0.245 69 D C -1.165 175.195 176.300 0.101 0.000 1.036 69 D CA -0.268 53.789 54.000 0.096 0.000 0.848 69 D CB 2.141 43.165 40.800 0.373 0.000 1.307 69 D HN 0.353 nan 8.370 nan 0.000 0.469 70 L N 2.111 123.430 121.223 0.160 0.000 2.381 70 L HA 0.561 4.898 4.340 -0.004 0.000 0.274 70 L C -1.451 175.598 176.870 0.298 0.000 0.988 70 L CA -0.410 54.533 54.840 0.172 0.000 0.824 70 L CB 1.651 43.763 42.059 0.089 0.000 1.263 70 L HN 0.374 nan 8.230 nan 0.000 0.410 71 M N 6.148 125.886 119.600 0.231 0.000 2.134 71 M HA 0.535 5.012 4.480 -0.004 0.000 0.310 71 M C -2.172 174.268 176.300 0.235 0.000 0.966 71 M CA -0.511 54.877 55.300 0.146 0.000 0.922 71 M CB 1.123 33.616 32.600 -0.178 0.000 1.537 71 M HN 0.704 nan 8.290 nan 0.000 0.424 72 F N 4.953 124.927 119.950 0.040 0.000 2.623 72 F HA 0.328 4.852 4.527 -0.004 0.000 0.323 72 F C -0.673 175.133 175.800 0.010 0.000 1.158 72 F CA -0.716 57.305 58.000 0.035 0.000 1.030 72 F CB 1.099 40.124 39.000 0.041 0.000 1.280 72 F HN 0.733 nan 8.300 nan 0.000 0.474 73 D N 3.248 123.169 120.400 -0.798 0.000 2.314 73 D HA -0.011 4.626 4.640 -0.004 0.000 0.252 73 D C 1.312 177.440 176.300 -0.286 0.000 1.295 73 D CA 0.488 54.000 54.000 -0.815 0.000 0.995 73 D CB 0.007 40.315 40.800 -0.819 0.000 1.125 73 D HN 0.690 nan 8.370 nan 0.000 0.537 74 H N -2.622 116.382 119.070 -0.109 0.000 2.551 74 H HA 0.062 4.615 4.556 -0.004 0.000 0.266 74 H C 0.386 175.783 175.328 0.116 0.000 0.977 74 H CA 0.571 56.663 56.048 0.073 0.000 1.163 74 H CB -0.975 28.857 29.762 0.116 0.000 1.381 74 H HN 0.453 nan 8.280 nan 0.000 0.581 75 T N 0.387 114.712 114.554 -0.382 0.000 2.824 75 T HA 0.008 4.356 4.350 -0.004 0.000 0.277 75 T C 1.331 175.922 174.700 -0.182 0.000 0.975 75 T CA -0.347 61.640 62.100 -0.189 0.000 0.966 75 T CB 1.040 69.722 68.868 -0.310 0.000 1.054 75 T HN 0.384 nan 8.240 nan 0.000 0.533 76 N N 0.127 118.579 118.700 -0.414 0.000 2.521 76 N HA -0.039 4.698 4.740 -0.004 0.000 0.188 76 N C 0.762 176.108 175.510 -0.274 0.000 1.146 76 N CA 0.086 52.859 53.050 -0.462 0.000 0.893 76 N CB -0.119 37.842 38.487 -0.877 0.000 0.975 76 N HN 0.477 nan 8.380 nan 0.000 0.451 77 K N 0.014 120.274 120.400 -0.234 0.000 2.367 77 K HA 0.212 4.529 4.320 -0.004 0.000 0.194 77 K C 1.103 177.618 176.600 -0.142 0.000 1.027 77 K CA 0.049 56.236 56.287 -0.165 0.000 1.075 77 K CB 0.292 32.699 32.500 -0.156 0.000 0.845 77 K HN 0.254 nan 8.250 nan 0.000 0.529 78 G N 0.711 109.409 108.800 -0.171 0.000 2.621 78 G HA2 0.151 4.109 3.960 -0.004 0.000 0.271 78 G HA3 0.151 4.109 3.960 -0.004 0.000 0.271 78 G C -0.510 174.358 174.900 -0.053 0.000 1.236 78 G CA -0.212 44.796 45.100 -0.154 0.000 0.958 78 G HN -0.021 nan 8.290 nan 0.000 0.512 79 T N 0.433 114.992 114.554 0.009 0.000 2.845 79 T HA 0.438 4.785 4.350 -0.004 0.000 0.288 79 T C -1.303 173.501 174.700 0.172 0.000 0.980 79 T CA 0.116 62.267 62.100 0.085 0.000 1.071 79 T CB 0.889 69.823 68.868 0.109 0.000 0.941 79 T HN 0.269 nan 8.240 nan 0.000 0.487 80 F N 5.726 125.651 119.950 -0.041 0.000 2.536 80 F HA 0.694 5.218 4.527 -0.004 0.000 0.322 80 F C -1.533 174.243 175.800 -0.041 0.000 1.144 80 F CA -2.159 55.808 58.000 -0.056 0.000 0.924 80 F CB 0.704 39.625 39.000 -0.131 0.000 1.181 80 F HN 0.432 nan 8.300 nan 0.000 0.438 81 L N 3.373 124.652 121.223 0.094 0.000 2.469 81 L HA 0.707 5.045 4.340 -0.004 0.000 0.256 81 L C -1.286 175.498 176.870 -0.142 0.000 1.006 81 L CA -1.130 53.647 54.840 -0.105 0.000 0.832 81 L CB 1.994 44.045 42.059 -0.013 0.000 1.421 81 L HN 0.622 nan 8.230 nan 0.000 0.410 82 R N 1.765 122.145 120.500 -0.200 0.000 2.294 82 R HA 0.718 5.055 4.340 -0.004 0.000 0.319 82 R C -1.505 174.604 176.300 -0.317 0.000 0.984 82 R CA -0.555 55.396 56.100 -0.247 0.000 0.861 82 R CB 1.072 31.195 30.300 -0.295 0.000 1.104 82 R HN 0.860 nan 8.270 nan 0.000 0.451 83 L N 5.504 126.538 121.223 -0.314 0.000 2.295 83 L HA 0.421 4.758 4.340 -0.004 0.000 0.285 83 L C -1.159 175.535 176.870 -0.294 0.000 1.035 83 L CA -0.779 53.935 54.840 -0.210 0.000 0.806 83 L CB 1.041 43.013 42.059 -0.145 0.000 1.214 83 L HN 0.737 nan 8.230 nan 0.000 0.426 84 Y N 3.602 123.942 120.300 0.066 0.000 2.393 84 Y HA 0.549 5.096 4.550 -0.005 0.000 0.341 84 Y C -0.409 175.499 175.900 0.013 0.000 0.988 84 Y CA -0.758 57.311 58.100 -0.052 0.000 1.078 84 Y CB 1.583 39.993 38.460 -0.082 0.000 1.203 84 Y HN 0.413 nan 8.280 nan 0.000 0.453 85 Y N -0.084 120.235 120.300 0.032 0.000 2.592 85 Y HA 0.689 5.236 4.550 -0.004 0.000 0.334 85 Y C -3.506 172.312 175.900 -0.136 0.000 1.136 85 Y CA -3.696 54.346 58.100 -0.098 0.000 1.042 85 Y CB 1.083 39.477 38.460 -0.110 0.000 1.325 85 Y HN 0.248 nan 8.280 nan 0.000 0.457 86 P HA 0.228 nan 4.420 nan 0.000 0.271 86 P C -0.546 176.809 177.300 0.091 0.000 1.226 86 P CA 0.095 63.089 63.100 -0.176 0.000 0.765 86 P CB 1.162 32.518 31.700 -0.573 0.000 0.835 87 S N 1.979 117.747 115.700 0.114 0.000 2.704 87 S HA 0.403 4.871 4.470 -0.004 0.000 0.305 87 S C 0.892 175.602 174.600 0.183 0.000 1.107 87 S CA -0.327 57.997 58.200 0.207 0.000 0.993 87 S CB 1.933 65.206 63.200 0.122 0.000 1.110 87 S HN 0.260 nan 8.310 nan 0.000 0.534 88 Q N 0.558 120.464 119.800 0.177 0.000 2.013 88 Q HA 0.155 4.493 4.340 -0.004 0.000 0.195 88 Q C -0.539 175.523 176.000 0.102 0.000 0.974 88 Q CA 1.286 57.169 55.803 0.133 0.000 0.826 88 Q CB -0.304 28.503 28.738 0.114 0.000 0.895 88 Q HN 0.818 nan 8.270 nan 0.000 0.448 89 D N 0.279 120.737 120.400 0.098 0.000 2.399 89 D HA -0.016 4.621 4.640 -0.004 0.000 0.241 89 D C -0.281 176.060 176.300 0.068 0.000 1.133 89 D CA 0.397 54.443 54.000 0.077 0.000 0.890 89 D CB 0.470 41.318 40.800 0.080 0.000 1.201 89 D HN 0.340 nan 8.370 nan 0.000 0.432 90 N N 0.946 119.678 118.700 0.052 0.000 2.235 90 N HA -0.042 4.696 4.740 -0.004 0.000 0.231 90 N C 0.229 175.762 175.510 0.038 0.000 1.177 90 N CA -0.307 52.767 53.050 0.040 0.000 0.874 90 N CB 0.495 39.000 38.487 0.030 0.000 1.097 90 N HN 0.223 nan 8.380 nan 0.000 0.518 91 D N 1.846 122.274 120.400 0.047 0.000 2.495 91 D HA -0.217 4.421 4.640 -0.004 0.000 0.201 91 D C 0.549 176.875 176.300 0.043 0.000 1.041 91 D CA 1.667 55.695 54.000 0.047 0.000 0.890 91 D CB 0.144 40.979 40.800 0.059 0.000 1.089 91 D HN 0.540 nan 8.370 nan 0.000 0.471 92 R N -0.458 120.074 120.500 0.054 0.000 2.584 92 R HA 0.470 4.808 4.340 -0.004 0.000 0.276 92 R C -0.810 175.522 176.300 0.054 0.000 1.046 92 R CA -0.647 55.481 56.100 0.048 0.000 0.906 92 R CB 0.767 31.099 30.300 0.052 0.000 1.215 92 R HN -0.060 nan 8.270 nan 0.000 0.449 93 L N 3.583 124.825 121.223 0.031 0.000 2.384 93 L HA 0.149 4.487 4.340 -0.004 0.000 0.258 93 L C -0.084 176.805 176.870 0.032 0.000 1.266 93 L CA -0.079 54.776 54.840 0.024 0.000 1.162 93 L CB -0.235 41.818 42.059 -0.010 0.000 1.375 93 L HN 0.756 nan 8.230 nan 0.000 0.420 94 D N -1.358 119.083 120.400 0.069 0.000 2.571 94 D HA 0.026 4.664 4.640 -0.004 0.000 0.239 94 D C 0.346 176.663 176.300 0.028 0.000 1.267 94 D CA -0.344 53.690 54.000 0.056 0.000 0.823 94 D CB 0.192 41.040 40.800 0.080 0.000 1.056 94 D HN 0.050 nan 8.370 nan 0.000 0.494 95 T N 1.525 116.111 114.554 0.053 0.000 2.814 95 T HA 0.212 4.560 4.350 -0.004 0.000 0.297 95 T C 0.060 174.704 174.700 -0.094 0.000 0.956 95 T CA -0.500 61.583 62.100 -0.028 0.000 1.123 95 T CB 0.942 69.912 68.868 0.171 0.000 0.902 95 T HN 0.074 nan 8.240 nan 0.000 0.528 96 L N 4.363 125.433 121.223 -0.256 0.000 2.410 96 L HA 0.206 4.544 4.340 -0.004 0.000 0.273 96 L C 0.602 177.483 176.870 0.018 0.000 1.144 96 L CA -0.222 54.553 54.840 -0.108 0.000 0.863 96 L CB 0.415 42.366 42.059 -0.180 0.000 1.140 96 L HN 0.816 nan 8.230 nan 0.000 0.463 97 W N 6.243 127.496 121.300 -0.080 0.000 2.380 97 W HA 0.058 4.715 4.660 -0.005 0.000 0.317 97 W C 0.440 176.919 176.519 -0.067 0.000 1.196 97 W CA 0.732 58.033 57.345 -0.074 0.000 1.307 97 W CB 0.015 29.426 29.460 -0.082 0.000 1.157 97 W HN 0.336 nan 8.180 nan 0.000 0.483 98 I N 2.724 123.220 120.570 -0.123 0.000 2.405 98 I HA 0.162 4.329 4.170 -0.004 0.000 0.280 98 I C -1.487 174.560 176.117 -0.116 0.000 1.027 98 I CA -1.652 59.442 61.300 -0.344 0.000 1.161 98 I CB 1.927 39.551 38.000 -0.626 0.000 1.300 98 I HN -0.163 nan 8.210 nan 0.000 0.463 99 P HA 0.100 nan 4.420 nan 0.000 0.255 99 P C -0.429 176.933 177.300 0.103 0.000 1.248 99 P CA 0.452 63.569 63.100 0.028 0.000 0.807 99 P CB 0.407 32.124 31.700 0.028 0.000 1.150 100 N N 0.256 119.038 118.700 0.136 0.000 2.277 100 N HA 0.073 4.811 4.740 -0.004 0.000 0.286 100 N C 0.950 176.331 175.510 -0.215 0.000 1.140 100 N CA -0.517 52.531 53.050 -0.003 0.000 0.799 100 N CB 2.359 40.874 38.487 0.046 0.000 1.596 100 N HN -0.070 nan 8.380 nan 0.000 0.473 101 K N 0.644 120.824 120.400 -0.366 0.000 2.152 101 K HA -0.135 4.182 4.320 -0.004 0.000 0.206 101 K C 0.480 176.428 176.600 -1.085 0.000 1.048 101 K CA 1.636 57.591 56.287 -0.553 0.000 0.933 101 K CB 0.046 32.115 32.500 -0.719 0.000 0.721 101 K HN 0.356 nan 8.250 nan 0.000 0.447 102 E N 0.442 119.803 120.200 -1.399 0.000 2.268 102 E HA -0.127 4.221 4.350 -0.004 0.000 0.195 102 E C 1.529 177.602 176.600 -0.877 0.000 0.995 102 E CA 1.090 56.611 56.400 -1.465 0.000 0.836 102 E CB -0.288 27.935 29.700 -2.462 0.000 0.763 102 E HN 0.427 nan 8.360 nan 0.000 0.491 103 Y N -0.944 118.889 120.300 -0.779 0.000 2.242 103 Y HA -0.137 4.410 4.550 -0.004 0.000 0.291 103 Y C 1.647 177.255 175.900 -0.486 0.000 1.137 103 Y CA 0.850 58.492 58.100 -0.764 0.000 1.181 103 Y CB -0.345 37.359 38.460 -1.261 0.000 0.989 103 Y HN 0.069 nan 8.280 nan 0.000 0.527 104 F N -2.176 117.706 119.950 -0.113 0.000 2.146 104 F HA -0.204 4.320 4.527 -0.004 0.000 0.298 104 F C 1.792 177.642 175.800 0.083 0.000 1.096 104 F CA 0.664 58.670 58.000 0.009 0.000 1.275 104 F CB -1.027 37.960 39.000 -0.022 0.000 1.008 104 F HN 0.071 nan 8.300 nan 0.000 0.480 105 W N 0.641 121.914 121.300 -0.044 0.000 2.338 105 W HA -0.031 4.626 4.660 -0.004 0.000 0.304 105 W C 2.609 179.087 176.519 -0.068 0.000 1.212 105 W CA 1.080 58.298 57.345 -0.211 0.000 1.264 105 W CB -1.804 27.434 29.460 -0.369 0.000 1.142 105 W HN 0.066 nan 8.180 nan 0.000 0.512 106 G N 0.353 109.332 108.800 0.298 0.000 2.418 106 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.217 106 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.217 106 G C 1.695 176.776 174.900 0.302 0.000 1.158 106 G CA 0.932 46.246 45.100 0.357 0.000 0.771 106 G HN 0.197 nan 8.290 nan 0.000 0.545 107 L N 0.518 121.906 121.223 0.276 0.000 2.046 107 L HA -0.080 4.257 4.340 -0.004 0.000 0.208 107 L C 3.127 180.141 176.870 0.240 0.000 1.077 107 L CA 1.273 56.287 54.840 0.290 0.000 0.747 107 L CB -0.374 41.837 42.059 0.254 0.000 0.896 107 L HN 0.346 nan 8.230 nan 0.000 0.432 108 S N -0.070 115.737 115.700 0.178 0.000 2.359 108 S HA -0.221 4.246 4.470 -0.004 0.000 0.224 108 S C 2.012 176.648 174.600 0.061 0.000 1.035 108 S CA 1.493 59.740 58.200 0.080 0.000 1.018 108 S CB -0.038 63.184 63.200 0.036 0.000 0.876 108 S HN 0.320 nan 8.310 nan 0.000 0.448 109 K N -0.231 120.233 120.400 0.106 0.000 2.063 109 K HA -0.121 4.196 4.320 -0.004 0.000 0.208 109 K C 1.871 178.566 176.600 0.158 0.000 1.048 109 K CA 1.679 58.030 56.287 0.108 0.000 0.928 109 K CB -0.440 32.127 32.500 0.110 0.000 0.713 109 K HN 0.482 nan 8.250 nan 0.000 0.442 110 F N 1.847 121.840 119.950 0.071 0.000 2.134 110 F HA -0.118 4.406 4.527 -0.004 0.000 0.299 110 F C 1.627 177.438 175.800 0.019 0.000 1.097 110 F CA 1.294 59.334 58.000 0.067 0.000 1.264 110 F CB -0.229 38.827 39.000 0.094 0.000 1.001 110 F HN -0.117 nan 8.300 nan 0.000 0.479 111 L N -0.064 121.072 121.223 -0.145 0.000 2.465 111 L HA 0.105 4.443 4.340 -0.004 0.000 0.224 111 L C 1.800 178.541 176.870 -0.216 0.000 1.145 111 L CA 0.820 55.495 54.840 -0.275 0.000 0.834 111 L CB -1.107 40.872 42.059 -0.134 0.000 0.944 111 L HN 0.491 nan 8.230 nan 0.000 0.451 112 G N 0.321 109.035 108.800 -0.142 0.000 2.132 112 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.234 112 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.234 112 G C 0.368 175.190 174.900 -0.129 0.000 0.989 112 G CA 0.356 45.388 45.100 -0.113 0.000 0.676 112 G HN 0.399 nan 8.290 nan 0.000 0.522 113 T N -2.018 112.430 114.554 -0.176 0.000 2.884 113 T HA 0.739 5.087 4.350 -0.004 0.000 0.277 113 T C 0.802 175.347 174.700 -0.259 0.000 0.976 113 T CA 0.251 62.131 62.100 -0.367 0.000 0.956 113 T CB 1.322 69.902 68.868 -0.480 0.000 1.113 113 T HN 0.688 nan 8.240 nan 0.000 0.554 114 H N -1.886 117.205 119.070 0.035 0.000 3.310 114 H HA 0.392 4.945 4.556 -0.004 0.000 0.176 114 H C 1.143 176.530 175.328 0.098 0.000 1.558 114 H CA -1.120 54.970 56.048 0.069 0.000 1.693 114 H CB -0.324 29.478 29.762 0.067 0.000 1.226 114 H HN 0.628 nan 8.280 nan 0.000 0.938 115 W N -0.139 121.257 121.300 0.159 0.000 2.523 115 W HA 0.055 4.712 4.660 -0.004 0.000 0.278 115 W C 1.727 178.286 176.519 0.067 0.000 1.236 115 W CA 0.437 57.772 57.345 -0.018 0.000 1.306 115 W CB 0.175 29.551 29.460 -0.140 0.000 1.101 115 W HN 0.430 nan 8.180 nan 0.000 0.577 116 L N 0.655 122.056 121.223 0.298 0.000 2.046 116 L HA -0.282 4.055 4.340 -0.004 0.000 0.208 116 L C 2.562 179.525 176.870 0.155 0.000 1.077 116 L CA 1.551 56.481 54.840 0.149 0.000 0.747 116 L CB -0.429 41.621 42.059 -0.016 0.000 0.896 116 L HN -0.049 nan 8.230 nan 0.000 0.432 117 M N -0.358 119.406 119.600 0.273 0.000 2.117 117 M HA -0.121 4.356 4.480 -0.004 0.000 0.262 117 M C 1.964 178.296 176.300 0.053 0.000 1.065 117 M CA 2.069 57.433 55.300 0.106 0.000 1.114 117 M CB -0.769 31.816 32.600 -0.024 0.000 1.361 117 M HN 0.189 nan 8.290 nan 0.000 0.408 118 G N 0.336 109.134 108.800 -0.002 0.000 2.491 118 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.218 118 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.218 118 G C 1.401 176.328 174.900 0.045 0.000 1.180 118 G CA 1.320 46.449 45.100 0.048 0.000 0.774 118 G HN 0.563 nan 8.290 nan 0.000 0.562 119 N N 0.660 119.326 118.700 -0.058 0.000 2.166 119 N HA -0.051 4.686 4.740 -0.004 0.000 0.186 119 N C 2.277 177.747 175.510 -0.066 0.000 1.019 119 N CA 0.968 53.996 53.050 -0.037 0.000 0.856 119 N CB -0.152 38.318 38.487 -0.029 0.000 0.993 119 N HN 0.357 nan 8.380 nan 0.000 0.426 120 I N 1.395 121.944 120.570 -0.036 0.000 2.179 120 I HA -0.234 3.933 4.170 -0.004 0.000 0.242 120 I C 2.218 178.280 176.117 -0.092 0.000 1.088 120 I CA 0.900 62.172 61.300 -0.047 0.000 1.357 120 I CB -0.309 37.694 38.000 0.005 0.000 1.051 120 I HN 0.037 nan 8.210 nan 0.000 0.409 121 L N 0.270 121.479 121.223 -0.023 0.000 2.042 121 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 121 L C 2.792 179.394 176.870 -0.447 0.000 1.076 121 L CA 1.409 56.280 54.840 0.051 0.000 0.749 121 L CB -0.624 41.633 42.059 0.330 0.000 0.893 121 L HN 0.237 nan 8.230 nan 0.000 0.432 122 R N 0.447 120.505 120.500 -0.737 0.000 2.096 122 R HA -0.151 4.186 4.340 -0.004 0.000 0.235 122 R C 2.318 178.300 176.300 -0.529 0.000 1.127 122 R CA 1.255 56.696 56.100 -1.098 0.000 0.968 122 R CB -0.142 29.831 30.300 -0.545 0.000 0.861 122 R HN 0.325 nan 8.270 nan 0.000 0.440 123 L N 0.421 121.453 121.223 -0.319 0.000 2.093 123 L HA -0.167 4.171 4.340 -0.004 0.000 0.208 123 L C 2.303 179.020 176.870 -0.255 0.000 1.085 123 L CA 1.020 55.731 54.840 -0.215 0.000 0.755 123 L CB -0.250 41.722 42.059 -0.146 0.000 0.904 123 L HN 0.259 nan 8.230 nan 0.000 0.435 124 L N -1.674 119.321 121.223 -0.380 0.000 2.072 124 L HA -0.134 4.204 4.340 -0.004 0.000 0.205 124 L C 1.636 178.141 176.870 -0.609 0.000 1.079 124 L CA 1.304 55.772 54.840 -0.621 0.000 0.752 124 L CB -0.178 41.264 42.059 -1.028 0.000 0.906 124 L HN 0.158 nan 8.230 nan 0.000 0.436 125 F N -1.703 118.242 119.950 -0.007 0.000 2.706 125 F HA 0.298 4.822 4.527 -0.004 0.000 0.313 125 F C 2.087 178.029 175.800 0.236 0.000 1.096 125 F CA 0.004 58.126 58.000 0.203 0.000 1.219 125 F CB -0.633 38.664 39.000 0.496 0.000 1.051 125 F HN -0.134 nan 8.300 nan 0.000 0.568 126 G N 0.026 108.888 108.800 0.103 0.000 2.498 126 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.219 126 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.219 126 G C 1.400 176.413 174.900 0.188 0.000 1.119 126 G CA 1.277 46.479 45.100 0.169 0.000 0.766 126 G HN 0.403 nan 8.290 nan 0.000 0.552 127 S N -1.368 114.418 115.700 0.142 0.000 2.629 127 S HA 0.386 4.853 4.470 -0.004 0.000 0.236 127 S C 0.705 175.377 174.600 0.120 0.000 1.010 127 S CA -0.471 57.791 58.200 0.103 0.000 0.981 127 S CB -0.035 63.193 63.200 0.046 0.000 0.919 127 S HN 0.220 nan 8.310 nan 0.000 0.514 128 M N 3.940 123.664 119.600 0.207 0.000 2.248 128 M HA 0.210 4.687 4.480 -0.004 0.000 0.345 128 M C 0.269 176.668 176.300 0.164 0.000 1.243 128 M CA 0.502 55.914 55.300 0.186 0.000 1.090 128 M CB 0.712 33.496 32.600 0.307 0.000 1.683 128 M HN 0.486 nan 8.290 nan 0.000 0.450 129 T N 0.977 115.560 114.554 0.047 0.000 2.937 129 T HA 0.636 4.984 4.350 -0.004 0.000 0.283 129 T C -0.282 174.382 174.700 -0.061 0.000 1.012 129 T CA -0.869 61.245 62.100 0.023 0.000 0.997 129 T CB 1.813 70.677 68.868 -0.006 0.000 1.136 129 T HN 0.703 nan 8.240 nan 0.000 0.551 130 T N 1.432 115.965 114.554 -0.034 0.000 2.893 130 T HA 0.542 4.890 4.350 -0.004 0.000 0.293 130 T C -2.714 171.953 174.700 -0.054 0.000 1.027 130 T CA -2.214 59.824 62.100 -0.103 0.000 0.988 130 T CB 1.523 70.366 68.868 -0.042 0.000 1.043 130 T HN 0.510 nan 8.240 nan 0.000 0.461 131 P HA 0.368 nan 4.420 nan 0.000 0.231 131 P C -1.014 176.263 177.300 -0.038 0.000 1.756 131 P CA -0.094 62.960 63.100 -0.076 0.000 0.990 131 P CB -0.583 31.043 31.700 -0.124 0.000 1.973 132 A N 2.131 124.964 122.820 0.022 0.000 2.475 132 A HA 0.526 4.843 4.320 -0.004 0.000 0.301 132 A C -0.273 177.362 177.584 0.085 0.000 1.059 132 A CA -0.807 51.256 52.037 0.044 0.000 0.710 132 A CB 1.081 20.146 19.000 0.108 0.000 1.288 132 A HN 0.112 nan 8.150 nan 0.000 0.408 133 N N 2.429 121.159 118.700 0.051 0.000 2.402 133 N HA 0.033 4.771 4.740 -0.004 0.000 0.252 133 N C -0.553 175.062 175.510 0.175 0.000 1.118 133 N CA 0.031 53.143 53.050 0.103 0.000 0.945 133 N CB 0.630 39.155 38.487 0.062 0.000 1.147 133 N HN 0.769 nan 8.380 nan 0.000 0.495 134 W N 3.527 124.850 121.300 0.037 0.000 2.489 134 W HA -0.071 4.587 4.660 -0.004 0.000 0.327 134 W C 0.091 176.684 176.519 0.123 0.000 1.436 134 W CA 0.450 57.833 57.345 0.063 0.000 1.315 134 W CB -0.257 29.242 29.460 0.065 0.000 1.373 134 W HN 0.730 nan 8.180 nan 0.000 0.557 135 N N 2.453 120.948 118.700 -0.343 0.000 2.800 135 N HA -0.259 4.479 4.740 -0.004 0.000 0.250 135 N C 0.129 175.770 175.510 0.218 0.000 1.078 135 N CA 0.659 53.624 53.050 -0.141 0.000 0.804 135 N CB -1.062 37.262 38.487 -0.271 0.000 1.135 135 N HN 0.273 nan 8.380 nan 0.000 0.565 136 S N 0.812 116.660 115.700 0.247 0.000 2.560 136 S HA 0.193 4.660 4.470 -0.004 0.000 0.284 136 S C -2.105 172.750 174.600 0.425 0.000 1.327 136 S CA -0.983 57.377 58.200 0.267 0.000 1.055 136 S CB 0.684 63.997 63.200 0.187 0.000 0.868 136 S HN -0.012 nan 8.310 nan 0.000 0.506 137 P HA 0.105 nan 4.420 nan 0.000 0.269 137 P C -0.627 176.845 177.300 0.286 0.000 1.215 137 P CA -0.493 62.698 63.100 0.151 0.000 0.780 137 P CB 0.329 32.052 31.700 0.038 0.000 0.898 138 L N 2.802 124.127 121.223 0.171 0.000 2.410 138 L HA 0.134 4.471 4.340 -0.004 0.000 0.273 138 L C 0.738 177.735 176.870 0.211 0.000 1.152 138 L CA -0.045 54.928 54.840 0.223 0.000 0.855 138 L CB -0.150 41.963 42.059 0.090 0.000 1.129 138 L HN 0.279 nan 8.230 nan 0.000 0.463 139 R N 7.031 127.692 120.500 0.267 0.000 2.483 139 R HA 0.131 4.469 4.340 -0.004 0.000 0.329 139 R C -2.260 174.213 176.300 0.288 0.000 0.961 139 R CA -1.013 55.250 56.100 0.272 0.000 1.041 139 R CB 0.019 30.520 30.300 0.336 0.000 0.930 139 R HN 0.541 nan 8.270 nan 0.000 0.413 140 P HA 0.203 nan 4.420 nan 0.000 0.278 140 P C 0.002 177.351 177.300 0.082 0.000 1.266 140 P CA 0.141 63.309 63.100 0.113 0.000 0.807 140 P CB 1.010 32.747 31.700 0.062 0.000 1.094 141 G N -1.325 107.488 108.800 0.022 0.000 2.141 141 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.242 141 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.242 141 G C -0.086 174.774 174.900 -0.066 0.000 0.982 141 G CA 0.188 45.282 45.100 -0.011 0.000 0.662 141 G HN 0.749 nan 8.290 nan 0.000 0.527 142 E N -0.547 119.554 120.200 -0.164 0.000 2.413 142 E HA 0.529 4.877 4.350 -0.004 0.000 0.277 142 E C -0.771 175.504 176.600 -0.542 0.000 0.958 142 E CA -0.929 55.264 56.400 -0.346 0.000 0.779 142 E CB 1.311 30.763 29.700 -0.414 0.000 1.278 142 E HN 0.156 nan 8.360 nan 0.000 0.456 143 K N 2.013 122.144 120.400 -0.447 0.000 2.185 143 K HA 0.351 4.668 4.320 -0.004 0.000 0.269 143 K C -1.356 174.981 176.600 -0.439 0.000 0.987 143 K CA -0.460 55.607 56.287 -0.366 0.000 0.865 143 K CB 0.879 33.288 32.500 -0.153 0.000 1.090 143 K HN 0.271 nan 8.250 nan 0.000 0.450 144 Y N 2.819 123.104 120.300 -0.025 0.000 2.387 144 Y HA 0.289 4.838 4.550 -0.003 0.000 0.336 144 Y C -1.961 173.910 175.900 -0.048 0.000 1.067 144 Y CA -2.793 55.269 58.100 -0.063 0.000 1.114 144 Y CB 0.683 39.114 38.460 -0.048 0.000 1.208 144 Y HN 0.498 nan 8.280 nan 0.000 0.458 145 P HA 0.155 nan 4.420 nan 0.000 0.272 145 P C -1.152 176.286 177.300 0.229 0.000 1.240 145 P CA -0.234 62.906 63.100 0.066 0.000 0.791 145 P CB 1.335 32.983 31.700 -0.086 0.000 0.978 146 L N 1.626 123.017 121.223 0.280 0.000 2.385 146 L HA 0.480 4.817 4.340 -0.004 0.000 0.273 146 L C -1.221 175.848 176.870 0.332 0.000 0.990 146 L CA -0.739 54.271 54.840 0.284 0.000 0.821 146 L CB 2.058 44.215 42.059 0.164 0.000 1.279 146 L HN 0.040 nan 8.230 nan 0.000 0.412 147 V N 5.501 125.607 119.914 0.321 0.000 2.459 147 V HA 0.537 4.654 4.120 -0.004 0.000 0.295 147 V C -0.415 175.830 176.094 0.252 0.000 1.029 147 V CA -0.690 61.767 62.300 0.261 0.000 0.874 147 V CB 1.963 33.879 31.823 0.155 0.000 0.985 147 V HN 0.548 nan 8.190 nan 0.000 0.438 148 V N 5.536 125.614 119.914 0.272 0.000 2.439 148 V HA 0.451 4.569 4.120 -0.004 0.000 0.282 148 V C -0.570 175.609 176.094 0.141 0.000 1.039 148 V CA -0.423 62.011 62.300 0.224 0.000 0.913 148 V CB 1.398 33.398 31.823 0.294 0.000 0.983 148 V HN 0.703 nan 8.190 nan 0.000 0.460 149 F N 3.750 123.692 119.950 -0.012 0.000 2.482 149 F HA 0.629 5.153 4.527 -0.005 0.000 0.331 149 F C 0.207 175.935 175.800 -0.122 0.000 1.115 149 F CA -0.107 57.846 58.000 -0.078 0.000 0.955 149 F CB 1.957 40.924 39.000 -0.054 0.000 1.136 149 F HN 0.440 nan 8.300 nan 0.000 0.452 150 S N 4.649 119.944 115.700 -0.676 0.000 2.449 150 S HA 0.396 4.864 4.470 -0.004 0.000 0.310 150 S C -0.789 173.526 174.600 -0.475 0.000 1.096 150 S CA -0.647 57.331 58.200 -0.370 0.000 1.095 150 S CB 0.040 63.083 63.200 -0.262 0.000 1.007 150 S HN 0.825 nan 8.310 nan 0.000 0.474 151 H N 2.467 121.497 119.070 -0.067 0.000 2.603 151 H HA 0.694 5.248 4.556 -0.004 0.000 0.370 151 H C 0.878 176.245 175.328 0.067 0.000 1.225 151 H CA -0.108 55.938 56.048 -0.005 0.000 1.410 151 H CB -0.011 29.895 29.762 0.240 0.000 1.495 151 H HN 0.605 nan 8.280 nan 0.000 0.602 152 G N 0.255 109.304 108.800 0.415 0.000 2.563 152 G HA2 0.303 4.261 3.960 -0.004 0.000 0.283 152 G HA3 0.303 4.261 3.960 -0.004 0.000 0.283 152 G C -0.694 174.430 174.900 0.374 0.000 1.309 152 G CA -0.822 44.467 45.100 0.316 0.000 1.022 152 G HN 0.750 nan 8.290 nan 0.000 0.501 153 L N 0.272 121.687 121.223 0.320 0.000 2.455 153 L HA 0.446 4.784 4.340 -0.004 0.000 0.272 153 L C 1.460 178.194 176.870 -0.227 0.000 1.174 153 L CA 1.833 56.812 54.840 0.232 0.000 0.869 153 L CB 0.598 42.820 42.059 0.270 0.000 1.130 153 L HN 1.367 nan 8.230 nan 0.000 0.474 154 G N 2.656 111.195 108.800 -0.435 0.000 2.179 154 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.260 154 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.260 154 G C 0.383 175.011 174.900 -0.453 0.000 0.977 154 G CA 0.439 44.887 45.100 -1.087 0.000 0.641 154 G HN 1.190 nan 8.290 nan 0.000 0.533 155 A N -0.541 122.159 122.820 -0.200 0.000 2.717 155 A HA 1.110 5.428 4.320 -0.004 0.000 0.262 155 A C 0.011 177.336 177.584 -0.432 0.000 1.483 155 A CA 0.295 52.144 52.037 -0.313 0.000 0.889 155 A CB 0.682 19.654 19.000 -0.047 0.000 1.604 155 A HN 1.705 nan 8.150 nan 0.000 0.523 156 F N -4.477 115.119 119.950 -0.589 0.000 3.122 156 F HA 0.484 5.009 4.527 -0.004 0.000 0.325 156 F C 0.891 176.444 175.800 -0.412 0.000 1.162 156 F CA -0.490 57.072 58.000 -0.731 0.000 0.876 156 F CB 0.885 39.655 39.000 -0.383 0.000 1.429 156 F HN 0.598 nan 8.300 nan 0.000 0.484 157 R N -0.626 119.822 120.500 -0.087 0.000 2.235 157 R HA 0.013 4.351 4.340 -0.004 0.000 0.213 157 R C 0.888 177.175 176.300 -0.022 0.000 1.059 157 R CA 1.820 57.895 56.100 -0.042 0.000 0.997 157 R CB -0.791 29.385 30.300 -0.206 0.000 0.884 157 R HN 0.875 nan 8.270 nan 0.000 0.462 158 T N -1.787 112.696 114.554 -0.118 0.000 3.107 158 T HA 0.218 4.565 4.350 -0.004 0.000 0.249 158 T C 1.570 176.191 174.700 -0.132 0.000 1.096 158 T CA -0.146 61.900 62.100 -0.089 0.000 1.012 158 T CB 0.075 68.845 68.868 -0.163 0.000 0.977 158 T HN 0.195 nan 8.240 nan 0.000 0.527 159 L N -0.177 120.857 121.223 -0.315 0.000 2.611 159 L HA 0.331 4.669 4.340 -0.004 0.000 0.229 159 L C 0.120 176.708 176.870 -0.470 0.000 1.137 159 L CA 0.160 54.737 54.840 -0.439 0.000 0.901 159 L CB -0.186 41.396 42.059 -0.795 0.000 1.098 159 L HN 0.310 nan 8.230 nan 0.000 0.456 160 Y N -1.837 118.400 120.300 -0.105 0.000 2.672 160 Y HA 0.083 4.631 4.550 -0.004 0.000 0.272 160 Y C 1.933 177.617 175.900 -0.361 0.000 1.055 160 Y CA -0.271 57.677 58.100 -0.254 0.000 1.151 160 Y CB 0.300 38.445 38.460 -0.525 0.000 1.190 160 Y HN 0.098 nan 8.280 nan 0.000 0.574 161 S N -0.707 114.920 115.700 -0.123 0.000 2.428 161 S HA -0.163 4.304 4.470 -0.004 0.000 0.230 161 S C 2.224 176.582 174.600 -0.403 0.000 1.014 161 S CA 0.865 58.866 58.200 -0.332 0.000 0.957 161 S CB -0.157 63.011 63.200 -0.053 0.000 0.784 161 S HN 0.426 nan 8.310 nan 0.000 0.499 162 A N 2.060 124.722 122.820 -0.262 0.000 1.908 162 A HA 0.060 4.378 4.320 -0.004 0.000 0.218 162 A C 2.197 179.629 177.584 -0.254 0.000 1.181 162 A CA 1.548 53.424 52.037 -0.269 0.000 0.627 162 A CB -0.780 18.132 19.000 -0.146 0.000 0.818 162 A HN 0.599 nan 8.150 nan 0.000 0.445 163 I N -0.687 119.742 120.570 -0.235 0.000 2.233 163 I HA -0.120 4.047 4.170 -0.004 0.000 0.243 163 I C 2.751 178.652 176.117 -0.360 0.000 1.093 163 I CA 1.011 62.167 61.300 -0.240 0.000 1.380 163 I CB -0.686 37.195 38.000 -0.199 0.000 1.067 163 I HN 0.379 nan 8.210 nan 0.000 0.413 164 G N 1.263 109.719 108.800 -0.573 0.000 2.440 164 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.218 164 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.218 164 G C 1.709 176.222 174.900 -0.644 0.000 1.154 164 G CA 0.763 45.425 45.100 -0.730 0.000 0.767 164 G HN 0.304 nan 8.290 nan 0.000 0.552 165 I N 0.541 120.700 120.570 -0.684 0.000 2.252 165 I HA -0.109 4.058 4.170 -0.004 0.000 0.245 165 I C 2.405 178.402 176.117 -0.200 0.000 1.102 165 I CA 1.439 62.510 61.300 -0.382 0.000 1.385 165 I CB -0.194 37.612 38.000 -0.324 0.000 1.064 165 I HN 0.138 nan 8.210 nan 0.000 0.414 166 D N 0.959 121.247 120.400 -0.186 0.000 2.097 166 D HA -0.163 4.474 4.640 -0.004 0.000 0.195 166 D C 2.271 178.621 176.300 0.084 0.000 0.989 166 D CA 1.290 55.259 54.000 -0.051 0.000 0.827 166 D CB -0.011 40.750 40.800 -0.066 0.000 0.966 166 D HN 0.180 nan 8.370 nan 0.000 0.456 167 L N 0.082 121.284 121.223 -0.036 0.000 2.012 167 L HA -0.176 4.161 4.340 -0.004 0.000 0.210 167 L C 2.577 179.570 176.870 0.205 0.000 1.073 167 L CA 1.324 56.161 54.840 -0.005 0.000 0.748 167 L CB -0.534 41.388 42.059 -0.227 0.000 0.891 167 L HN 0.087 nan 8.230 nan 0.000 0.431 168 A N -0.069 122.798 122.820 0.079 0.000 1.933 168 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 168 A C 2.492 180.104 177.584 0.046 0.000 1.175 168 A CA 1.869 53.944 52.037 0.064 0.000 0.628 168 A CB -0.766 18.236 19.000 0.005 0.000 0.814 168 A HN 0.531 nan 8.150 nan 0.000 0.444 169 S N -0.772 114.957 115.700 0.049 0.000 2.469 169 S HA -0.200 4.267 4.470 -0.004 0.000 0.238 169 S C 1.246 175.920 174.600 0.123 0.000 0.998 169 S CA 1.578 59.805 58.200 0.044 0.000 0.957 169 S CB -0.701 62.448 63.200 -0.084 0.000 0.764 169 S HN 0.728 nan 8.310 nan 0.000 0.514 170 H N 0.404 119.677 119.070 0.338 0.000 2.520 170 H HA 0.463 5.016 4.556 -0.004 0.000 0.284 170 H C 1.378 176.992 175.328 0.476 0.000 1.037 170 H CA 0.192 56.554 56.048 0.523 0.000 1.168 170 H CB 0.465 30.499 29.762 0.453 0.000 1.497 170 H HN 0.532 nan 8.280 nan 0.000 0.547 171 G N -0.104 108.759 108.800 0.104 0.000 2.131 171 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.201 171 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.201 171 G C -0.266 174.522 174.900 -0.188 0.000 1.000 171 G CA -0.542 44.324 45.100 -0.390 0.000 0.680 171 G HN 0.209 nan 8.290 nan 0.000 0.514 172 F N -0.010 119.930 119.950 -0.016 0.000 2.399 172 F HA 0.708 5.233 4.527 -0.003 0.000 0.328 172 F C 1.067 176.841 175.800 -0.043 0.000 1.084 172 F CA -1.015 57.017 58.000 0.053 0.000 1.053 172 F CB 1.197 40.260 39.000 0.104 0.000 1.209 172 F HN -0.056 nan 8.300 nan 0.000 0.502 173 I N 2.797 123.496 120.570 0.215 0.000 2.365 173 I HA 0.310 4.478 4.170 -0.004 0.000 0.291 173 I C -0.878 175.388 176.117 0.248 0.000 1.004 173 I CA -0.623 60.784 61.300 0.179 0.000 1.311 173 I CB 1.210 39.300 38.000 0.149 0.000 1.401 173 I HN 0.146 nan 8.210 nan 0.000 0.491 174 V N 6.022 126.077 119.914 0.235 0.000 2.409 174 V HA 0.545 4.662 4.120 -0.004 0.000 0.291 174 V C 0.166 176.386 176.094 0.210 0.000 1.020 174 V CA -0.628 61.817 62.300 0.241 0.000 0.848 174 V CB 1.539 33.513 31.823 0.252 0.000 0.990 174 V HN 0.813 nan 8.190 nan 0.000 0.430 175 A N 4.178 127.106 122.820 0.180 0.000 2.322 175 A HA 0.797 5.115 4.320 -0.004 0.000 0.327 175 A C 0.365 178.032 177.584 0.139 0.000 1.394 175 A CA -0.316 51.791 52.037 0.117 0.000 0.921 175 A CB 0.535 19.599 19.000 0.106 0.000 1.153 175 A HN 1.210 nan 8.150 nan 0.000 0.523 176 A N 3.129 126.016 122.820 0.113 0.000 2.415 176 A HA 0.524 4.841 4.320 -0.004 0.000 0.309 176 A C 0.523 178.123 177.584 0.028 0.000 1.356 176 A CA -0.228 51.903 52.037 0.157 0.000 0.998 176 A CB -0.563 18.548 19.000 0.184 0.000 1.145 176 A HN 1.835 nan 8.150 nan 0.000 0.545 177 V N 1.049 120.953 119.914 -0.016 0.000 2.811 177 V HA 0.401 4.518 4.120 -0.004 0.000 0.302 177 V C 0.126 176.100 176.094 -0.200 0.000 1.063 177 V CA -0.503 61.694 62.300 -0.171 0.000 1.088 177 V CB 0.969 32.616 31.823 -0.293 0.000 0.982 177 V HN 0.846 nan 8.190 nan 0.000 0.485 178 E N 2.552 122.626 120.200 -0.211 0.000 2.134 178 E HA 0.324 4.671 4.350 -0.004 0.000 0.278 178 E C -0.611 175.977 176.600 -0.020 0.000 0.959 178 E CA -0.682 55.678 56.400 -0.066 0.000 0.783 178 E CB 0.586 30.142 29.700 -0.241 0.000 1.095 178 E HN 0.899 nan 8.360 nan 0.000 0.399 179 H N 3.403 122.650 119.070 0.295 0.000 2.582 179 H HA 0.209 4.762 4.556 -0.004 0.000 0.345 179 H C 0.226 175.615 175.328 0.103 0.000 1.104 179 H CA -0.177 55.917 56.048 0.077 0.000 1.390 179 H CB 1.362 31.042 29.762 -0.137 0.000 1.461 179 H HN 0.415 nan 8.280 nan 0.000 0.551 180 R N 1.097 121.692 120.500 0.159 0.000 2.586 180 R HA 0.018 4.355 4.340 -0.004 0.000 0.336 180 R C 0.491 176.815 176.300 0.039 0.000 1.060 180 R CA -0.121 56.024 56.100 0.074 0.000 1.079 180 R CB 0.021 30.319 30.300 -0.003 0.000 1.317 180 R HN 0.617 nan 8.270 nan 0.000 0.568 181 D N 0.034 120.456 120.400 0.038 0.000 2.336 181 D HA -0.068 4.570 4.640 -0.004 0.000 0.229 181 D C -0.080 176.247 176.300 0.045 0.000 1.061 181 D CA -0.029 53.964 54.000 -0.011 0.000 0.875 181 D CB 0.294 41.019 40.800 -0.125 0.000 0.904 181 D HN -0.124 nan 8.370 nan 0.000 0.525 182 R N -0.569 119.986 120.500 0.092 0.000 3.872 182 R HA -0.153 4.184 4.340 -0.004 0.000 0.341 182 R C 1.163 177.570 176.300 0.179 0.000 1.172 182 R CA 1.022 57.206 56.100 0.140 0.000 0.901 182 R CB -3.266 27.114 30.300 0.134 0.000 1.422 182 R HN 0.501 nan 8.270 nan 0.000 0.523 183 S N -1.497 114.301 115.700 0.164 0.000 2.503 183 S HA 0.370 4.838 4.470 -0.004 0.000 0.215 183 S C 1.004 175.748 174.600 0.239 0.000 1.003 183 S CA 0.212 58.539 58.200 0.212 0.000 0.910 183 S CB 0.521 63.768 63.200 0.079 0.000 0.790 183 S HN 0.533 nan 8.310 nan 0.000 0.514 184 A N 1.511 124.502 122.820 0.284 0.000 2.425 184 A HA 0.598 4.916 4.320 -0.004 0.000 0.249 184 A C 1.385 179.095 177.584 0.209 0.000 1.084 184 A CA -0.083 52.108 52.037 0.257 0.000 0.781 184 A CB 0.179 19.343 19.000 0.274 0.000 1.019 184 A HN 0.266 nan 8.150 nan 0.000 0.490 185 S N 0.574 116.393 115.700 0.197 0.000 2.374 185 S HA 0.065 4.533 4.470 -0.004 0.000 0.227 185 S C 0.937 175.717 174.600 0.300 0.000 1.037 185 S CA 1.762 60.103 58.200 0.236 0.000 1.024 185 S CB -0.236 63.137 63.200 0.288 0.000 0.861 185 S HN 1.444 nan 8.310 nan 0.000 0.456 186 A N -1.067 121.899 122.820 0.243 0.000 2.594 186 A HA 0.685 5.002 4.320 -0.004 0.000 0.295 186 A C -0.418 177.285 177.584 0.197 0.000 1.071 186 A CA -0.431 51.661 52.037 0.092 0.000 0.685 186 A CB 1.789 20.703 19.000 -0.143 0.000 1.285 186 A HN 0.118 nan 8.150 nan 0.000 0.405 187 T N -0.564 114.078 114.554 0.147 0.000 2.762 187 T HA 0.766 5.113 4.350 -0.004 0.000 0.301 187 T C -1.729 172.890 174.700 -0.135 0.000 1.299 187 T CA -0.159 62.023 62.100 0.138 0.000 1.005 187 T CB 1.241 70.213 68.868 0.173 0.000 1.377 187 T HN 1.564 nan 8.240 nan 0.000 0.504 188 Y N 0.107 120.110 120.300 -0.495 0.000 2.644 188 Y HA 0.850 5.397 4.550 -0.004 0.000 0.338 188 Y C -1.174 174.379 175.900 -0.579 0.000 1.119 188 Y CA -1.452 56.118 58.100 -0.885 0.000 1.060 188 Y CB 1.026 38.341 38.460 -1.909 0.000 1.294 188 Y HN 0.929 nan 8.280 nan 0.000 0.472 189 Y N -1.176 118.728 120.300 -0.659 0.000 2.840 189 Y HA 0.821 5.369 4.550 -0.004 0.000 0.324 189 Y C -2.399 173.069 175.900 -0.720 0.000 1.378 189 Y CA -2.458 55.266 58.100 -0.627 0.000 1.077 189 Y CB 1.307 39.570 38.460 -0.328 0.000 1.361 189 Y HN 0.509 nan 8.280 nan 0.000 0.459 190 F N 0.989 120.897 119.950 -0.071 0.000 2.532 190 F HA 0.558 5.082 4.527 -0.004 0.000 0.321 190 F C 0.924 176.773 175.800 0.082 0.000 1.089 190 F CA -1.015 56.918 58.000 -0.110 0.000 0.926 190 F CB 2.405 41.406 39.000 0.002 0.000 1.168 190 F HN 0.510 nan 8.300 nan 0.000 0.459 191 K N 0.209 120.685 120.400 0.127 0.000 2.148 191 K HA -0.057 4.261 4.320 -0.004 0.000 0.204 191 K C -0.464 176.291 176.600 0.258 0.000 1.050 191 K CA 1.304 57.715 56.287 0.207 0.000 0.942 191 K CB -0.076 32.483 32.500 0.098 0.000 0.724 191 K HN 0.786 nan 8.250 nan 0.000 0.446 192 D N -3.120 117.401 120.400 0.201 0.000 2.692 192 D HA -0.032 4.605 4.640 -0.004 0.000 0.303 192 D C 0.289 176.432 176.300 -0.261 0.000 1.278 192 D CA -0.661 53.391 54.000 0.087 0.000 0.852 192 D CB 0.471 41.303 40.800 0.054 0.000 1.375 192 D HN -0.325 nan 8.370 nan 0.000 0.453 193 Q N 0.217 119.748 119.800 -0.449 0.000 2.135 193 Q HA -0.134 4.203 4.340 -0.004 0.000 0.204 193 Q C 1.854 177.683 176.000 -0.285 0.000 0.981 193 Q CA 2.533 58.035 55.803 -0.503 0.000 0.856 193 Q CB -0.576 27.966 28.738 -0.326 0.000 0.902 193 Q HN 0.506 nan 8.270 nan 0.000 0.425 194 S N -0.726 114.875 115.700 -0.165 0.000 2.365 194 S HA -0.220 4.247 4.470 -0.004 0.000 0.225 194 S C 1.951 176.484 174.600 -0.112 0.000 1.039 194 S CA 1.673 59.808 58.200 -0.108 0.000 1.033 194 S CB -0.557 62.610 63.200 -0.056 0.000 0.887 194 S HN 0.514 nan 8.310 nan 0.000 0.447 195 A N 1.490 124.258 122.820 -0.086 0.000 1.902 195 A HA 0.276 4.593 4.320 -0.004 0.000 0.217 195 A C 2.563 180.033 177.584 -0.190 0.000 1.181 195 A CA 1.861 53.882 52.037 -0.027 0.000 0.623 195 A CB -1.504 17.556 19.000 0.101 0.000 0.818 195 A HN 0.920 nan 8.150 nan 0.000 0.443 196 A N -0.019 122.512 122.820 -0.481 0.000 1.902 196 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 196 A C 1.866 179.078 177.584 -0.619 0.000 1.181 196 A CA 1.705 53.069 52.037 -1.121 0.000 0.623 196 A CB -0.562 17.877 19.000 -0.935 0.000 0.818 196 A HN 0.641 nan 8.150 nan 0.000 0.443 197 E N -0.491 119.502 120.200 -0.344 0.000 2.268 197 E HA -0.115 4.232 4.350 -0.004 0.000 0.195 197 E C 1.547 178.063 176.600 -0.141 0.000 0.995 197 E CA 1.291 57.569 56.400 -0.203 0.000 0.836 197 E CB -0.260 29.355 29.700 -0.142 0.000 0.763 197 E HN 0.944 nan 8.360 nan 0.000 0.491 198 I N -4.258 116.234 120.570 -0.129 0.000 3.976 198 I HA 0.413 4.580 4.170 -0.004 0.000 0.337 198 I C 1.064 177.167 176.117 -0.024 0.000 1.359 198 I CA 0.074 61.339 61.300 -0.057 0.000 1.098 198 I CB 0.487 38.471 38.000 -0.027 0.000 1.027 198 I HN -0.002 nan 8.210 nan 0.000 0.394 199 G N 2.353 111.115 108.800 -0.063 0.000 2.283 199 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.280 199 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.280 199 G C -0.132 174.891 174.900 0.206 0.000 1.029 199 G CA 0.739 45.892 45.100 0.088 0.000 0.840 199 G HN 0.667 nan 8.290 nan 0.000 0.505 200 D N 0.721 121.240 120.400 0.197 0.000 2.470 200 D HA 0.315 4.953 4.640 -0.004 0.000 0.226 200 D C 0.928 177.333 176.300 0.175 0.000 1.196 200 D CA -0.101 53.994 54.000 0.158 0.000 0.979 200 D CB -0.041 40.817 40.800 0.095 0.000 1.059 200 D HN 0.456 nan 8.370 nan 0.000 0.515 201 K N 1.406 121.796 120.400 -0.017 0.000 2.270 201 K HA 0.314 4.631 4.320 -0.004 0.000 0.276 201 K C -0.110 176.221 176.600 -0.448 0.000 1.023 201 K CA -0.364 55.620 56.287 -0.504 0.000 0.955 201 K CB 1.012 33.004 32.500 -0.847 0.000 0.975 201 K HN 0.165 nan 8.250 nan 0.000 0.471 202 S N 1.900 117.169 115.700 -0.717 0.000 2.433 202 S HA 0.281 4.748 4.470 -0.004 0.000 0.310 202 S C -1.110 173.152 174.600 -0.562 0.000 1.097 202 S CA -0.844 57.022 58.200 -0.558 0.000 1.103 202 S CB 0.306 63.024 63.200 -0.804 0.000 0.992 202 S HN 0.357 nan 8.310 nan 0.000 0.469 203 W N 2.864 124.051 121.300 -0.187 0.000 2.438 203 W HA 0.585 5.243 4.660 -0.004 0.000 0.324 203 W C -0.634 175.780 176.519 -0.174 0.000 1.119 203 W CA -0.696 56.507 57.345 -0.236 0.000 1.221 203 W CB 0.638 29.889 29.460 -0.348 0.000 1.253 203 W HN 0.245 nan 8.180 nan 0.000 0.555 204 L N 4.106 125.321 121.223 -0.013 0.000 2.343 204 L HA 0.393 4.731 4.340 -0.004 0.000 0.278 204 L C -0.898 175.921 176.870 -0.085 0.000 0.996 204 L CA -1.863 53.001 54.840 0.039 0.000 0.831 204 L CB -0.007 42.119 42.059 0.112 0.000 1.232 204 L HN 0.333 nan 8.230 nan 0.000 0.413 205 Y N 2.394 122.837 120.300 0.237 0.000 2.403 205 Y HA 0.431 4.979 4.550 -0.004 0.000 0.323 205 Y C 0.505 176.522 175.900 0.194 0.000 1.226 205 Y CA -0.776 57.453 58.100 0.215 0.000 1.235 205 Y CB 1.173 39.754 38.460 0.202 0.000 1.248 205 Y HN 0.436 nan 8.280 nan 0.000 0.489 206 L N 2.726 124.170 121.223 0.368 0.000 2.559 206 L HA 0.023 4.360 4.340 -0.004 0.000 0.282 206 L C 0.252 177.286 176.870 0.272 0.000 1.232 206 L CA 0.155 55.169 54.840 0.289 0.000 0.885 206 L CB 0.291 42.522 42.059 0.287 0.000 1.131 206 L HN 0.683 nan 8.230 nan 0.000 0.498 207 R N 3.056 123.697 120.500 0.234 0.000 2.254 207 R HA 0.315 4.653 4.340 -0.004 0.000 0.318 207 R C -0.511 175.911 176.300 0.203 0.000 1.031 207 R CA -0.172 56.051 56.100 0.204 0.000 0.905 207 R CB 0.801 31.209 30.300 0.179 0.000 1.050 207 R HN 0.802 nan 8.270 nan 0.000 0.456 208 T N 2.382 117.041 114.554 0.175 0.000 2.909 208 T HA 0.446 4.793 4.350 -0.004 0.000 0.286 208 T C 0.139 174.920 174.700 0.135 0.000 1.002 208 T CA -0.802 61.390 62.100 0.154 0.000 1.074 208 T CB 0.865 69.806 68.868 0.122 0.000 0.984 208 T HN 0.357 nan 8.240 nan 0.000 0.495 209 L N 1.511 122.812 121.223 0.130 0.000 2.342 209 L HA 0.546 4.883 4.340 -0.004 0.000 0.271 209 L C 0.401 177.329 176.870 0.097 0.000 1.008 209 L CA -1.386 53.529 54.840 0.125 0.000 0.818 209 L CB 1.996 44.147 42.059 0.154 0.000 1.296 209 L HN 0.620 nan 8.230 nan 0.000 0.427 210 K N 0.743 121.197 120.400 0.090 0.000 2.295 210 K HA 0.024 4.341 4.320 -0.004 0.000 0.270 210 K C 0.597 177.244 176.600 0.077 0.000 1.011 210 K CA -0.243 56.087 56.287 0.072 0.000 0.953 210 K CB 1.048 33.587 32.500 0.066 0.000 0.956 210 K HN 0.431 nan 8.250 nan 0.000 0.477 211 Q N 2.740 122.574 119.800 0.056 0.000 2.118 211 Q HA -0.283 4.054 4.340 -0.004 0.000 0.211 211 Q C 1.534 177.582 176.000 0.080 0.000 0.998 211 Q CA 2.387 58.222 55.803 0.053 0.000 0.872 211 Q CB -0.054 28.702 28.738 0.029 0.000 0.925 211 Q HN 0.691 nan 8.270 nan 0.000 0.414 212 E N -0.102 120.142 120.200 0.074 0.000 2.347 212 E HA -0.181 4.166 4.350 -0.004 0.000 0.196 212 E C 1.277 177.940 176.600 0.105 0.000 1.008 212 E CA 1.286 57.734 56.400 0.080 0.000 0.852 212 E CB -0.155 29.579 29.700 0.056 0.000 0.783 212 E HN 0.705 nan 8.360 nan 0.000 0.505 213 E N 0.628 120.900 120.200 0.120 0.000 2.318 213 E HA -0.044 4.304 4.350 -0.004 0.000 0.193 213 E C 1.810 178.528 176.600 0.197 0.000 0.998 213 E CA 0.056 56.547 56.400 0.152 0.000 0.859 213 E CB 0.158 29.943 29.700 0.141 0.000 0.812 213 E HN 0.264 nan 8.360 nan 0.000 0.492 214 E N 0.623 120.949 120.200 0.210 0.000 2.058 214 E HA -0.167 4.180 4.350 -0.004 0.000 0.194 214 E C 2.118 178.946 176.600 0.379 0.000 0.997 214 E CA 1.388 57.965 56.400 0.295 0.000 0.801 214 E CB -0.224 29.634 29.700 0.263 0.000 0.746 214 E HN 0.186 nan 8.360 nan 0.000 0.450 215 T N -0.023 114.736 114.554 0.341 0.000 2.652 215 T HA -0.200 4.148 4.350 -0.004 0.000 0.267 215 T C 1.808 176.533 174.700 0.043 0.000 1.039 215 T CA 1.938 64.112 62.100 0.123 0.000 1.153 215 T CB -0.439 68.481 68.868 0.086 0.000 0.863 215 T HN 0.313 nan 8.240 nan 0.000 0.428 216 H N 0.727 119.814 119.070 0.029 0.000 2.326 216 H HA 0.140 4.693 4.556 -0.004 0.000 0.301 216 H C 2.061 177.409 175.328 0.033 0.000 1.081 216 H CA 1.341 57.395 56.048 0.010 0.000 1.334 216 H CB -0.460 29.317 29.762 0.025 0.000 1.385 216 H HN 0.312 nan 8.280 nan 0.000 0.504 217 I N -0.058 120.521 120.570 0.015 0.000 2.252 217 I HA -0.209 3.958 4.170 -0.004 0.000 0.245 217 I C 2.289 178.424 176.117 0.029 0.000 1.102 217 I CA 0.773 62.059 61.300 -0.023 0.000 1.385 217 I CB -0.199 37.871 38.000 0.116 0.000 1.064 217 I HN 0.220 nan 8.210 nan 0.000 0.414 218 R N 0.741 121.305 120.500 0.108 0.000 2.105 218 R HA -0.170 4.167 4.340 -0.004 0.000 0.239 218 R C 1.860 178.182 176.300 0.037 0.000 1.135 218 R CA 1.134 57.321 56.100 0.144 0.000 0.967 218 R CB -1.418 28.937 30.300 0.091 0.000 0.861 218 R HN 0.534 nan 8.270 nan 0.000 0.442 219 N N 0.844 119.478 118.700 -0.109 0.000 2.171 219 N HA -0.130 4.608 4.740 -0.004 0.000 0.184 219 N C 1.221 176.653 175.510 -0.130 0.000 1.021 219 N CA 0.778 53.740 53.050 -0.147 0.000 0.854 219 N CB 0.285 38.660 38.487 -0.187 0.000 0.994 219 N HN 0.134 nan 8.380 nan 0.000 0.426 220 E N 1.164 121.248 120.200 -0.194 0.000 2.085 220 E HA -0.194 4.154 4.350 -0.004 0.000 0.194 220 E C 1.984 178.530 176.600 -0.090 0.000 0.994 220 E CA 1.021 57.318 56.400 -0.172 0.000 0.801 220 E CB -0.310 29.236 29.700 -0.257 0.000 0.743 220 E HN 0.573 nan 8.360 nan 0.000 0.453 221 Q N 0.260 120.046 119.800 -0.022 0.000 2.084 221 Q HA -0.098 4.239 4.340 -0.004 0.000 0.202 221 Q C 2.346 178.270 176.000 -0.127 0.000 0.978 221 Q CA 1.182 56.970 55.803 -0.026 0.000 0.844 221 Q CB -0.189 28.634 28.738 0.140 0.000 0.898 221 Q HN 0.097 nan 8.270 nan 0.000 0.426 222 V N 0.871 120.779 119.914 -0.010 0.000 2.626 222 V HA -0.244 3.873 4.120 -0.004 0.000 0.252 222 V C 1.996 178.002 176.094 -0.146 0.000 1.067 222 V CA 1.579 63.834 62.300 -0.075 0.000 1.081 222 V CB -0.236 31.626 31.823 0.064 0.000 0.686 222 V HN 0.285 nan 8.190 nan 0.000 0.468 223 R N -0.637 119.792 120.500 -0.118 0.000 2.073 223 R HA -0.163 4.175 4.340 -0.004 0.000 0.229 223 R C 2.359 178.593 176.300 -0.111 0.000 1.120 223 R CA 1.705 57.739 56.100 -0.110 0.000 0.967 223 R CB -0.336 29.908 30.300 -0.093 0.000 0.862 223 R HN 0.614 nan 8.270 nan 0.000 0.436 224 Q N 0.978 120.706 119.800 -0.120 0.000 2.084 224 Q HA -0.164 4.174 4.340 -0.004 0.000 0.202 224 Q C 1.971 177.890 176.000 -0.135 0.000 0.978 224 Q CA 1.480 57.217 55.803 -0.109 0.000 0.844 224 Q CB 0.129 28.807 28.738 -0.100 0.000 0.898 224 Q HN 0.232 nan 8.270 nan 0.000 0.426 225 R N -0.261 120.080 120.500 -0.266 0.000 2.081 225 R HA -0.101 4.237 4.340 -0.004 0.000 0.235 225 R C 2.327 178.523 176.300 -0.174 0.000 1.131 225 R CA 1.186 57.045 56.100 -0.401 0.000 0.960 225 R CB -0.351 29.459 30.300 -0.817 0.000 0.856 225 R HN 0.309 nan 8.270 nan 0.000 0.436 226 A N 1.437 124.157 122.820 -0.167 0.000 1.877 226 A HA -0.219 4.098 4.320 -0.004 0.000 0.216 226 A C 2.052 179.609 177.584 -0.046 0.000 1.186 226 A CA 1.554 53.521 52.037 -0.117 0.000 0.620 226 A CB -0.409 18.520 19.000 -0.118 0.000 0.822 226 A HN 0.249 nan 8.150 nan 0.000 0.443 227 K N -0.079 120.296 120.400 -0.041 0.000 2.063 227 K HA -0.219 4.098 4.320 -0.004 0.000 0.208 227 K C 1.875 178.486 176.600 0.020 0.000 1.048 227 K CA 1.836 58.118 56.287 -0.008 0.000 0.928 227 K CB -0.220 32.266 32.500 -0.023 0.000 0.713 227 K HN 0.628 nan 8.250 nan 0.000 0.442 228 E N -0.091 120.126 120.200 0.027 0.000 2.110 228 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 228 E C 2.180 178.821 176.600 0.070 0.000 0.988 228 E CA 1.408 57.845 56.400 0.062 0.000 0.804 228 E CB -0.094 29.685 29.700 0.131 0.000 0.745 228 E HN 0.417 nan 8.360 nan 0.000 0.458 229 C N 0.182 119.525 119.300 0.072 0.000 2.440 229 C HA -0.051 4.406 4.460 -0.004 0.000 0.278 229 C C 2.944 178.058 174.990 0.208 0.000 1.295 229 C CA 0.588 59.657 59.018 0.085 0.000 1.738 229 C CB -0.654 27.056 27.740 -0.050 0.000 1.987 229 C HN 0.385 nan 8.230 nan 0.000 0.492 230 S N 0.014 115.825 115.700 0.185 0.000 2.368 230 S HA -0.231 4.237 4.470 -0.004 0.000 0.224 230 S C 1.902 176.575 174.600 0.122 0.000 1.029 230 S CA 1.302 59.633 58.200 0.218 0.000 0.988 230 S CB -0.428 62.863 63.200 0.151 0.000 0.838 230 S HN 0.731 nan 8.310 nan 0.000 0.462 231 Q N 0.803 120.655 119.800 0.086 0.000 2.119 231 Q HA -0.071 4.267 4.340 -0.004 0.000 0.201 231 Q C 2.214 178.258 176.000 0.075 0.000 0.972 231 Q CA 1.263 57.104 55.803 0.063 0.000 0.847 231 Q CB -0.307 28.456 28.738 0.042 0.000 0.903 231 Q HN 0.553 nan 8.270 nan 0.000 0.433 232 A N 0.750 123.623 122.820 0.088 0.000 1.902 232 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 232 A C 1.967 179.602 177.584 0.085 0.000 1.181 232 A CA 1.361 53.452 52.037 0.090 0.000 0.623 232 A CB -0.747 18.304 19.000 0.086 0.000 0.818 232 A HN 0.490 nan 8.150 nan 0.000 0.443 233 L N -0.031 121.251 121.223 0.099 0.000 2.017 233 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 233 L C 2.475 179.333 176.870 -0.020 0.000 1.073 233 L CA 2.635 57.486 54.840 0.018 0.000 0.745 233 L CB -0.797 41.210 42.059 -0.088 0.000 0.894 233 L HN 0.278 nan 8.230 nan 0.000 0.432 234 S N -0.377 115.323 115.700 0.001 0.000 2.368 234 S HA -0.172 4.296 4.470 -0.004 0.000 0.225 234 S C 1.821 176.429 174.600 0.014 0.000 1.030 234 S CA 1.544 59.742 58.200 -0.004 0.000 0.999 234 S CB -0.616 62.593 63.200 0.016 0.000 0.844 234 S HN 0.481 nan 8.310 nan 0.000 0.459 235 L N 1.847 123.098 121.223 0.047 0.000 2.017 235 L HA -0.009 4.329 4.340 -0.004 0.000 0.208 235 L C 1.915 178.802 176.870 0.028 0.000 1.073 235 L CA 1.658 56.538 54.840 0.068 0.000 0.745 235 L CB -0.577 41.553 42.059 0.118 0.000 0.894 235 L HN 0.279 nan 8.230 nan 0.000 0.432 236 I N -1.138 119.445 120.570 0.020 0.000 2.252 236 I HA -0.305 3.863 4.170 -0.004 0.000 0.245 236 I C 2.366 178.465 176.117 -0.031 0.000 1.102 236 I CA 1.164 62.467 61.300 0.005 0.000 1.385 236 I CB -0.274 37.738 38.000 0.020 0.000 1.064 236 I HN 0.260 nan 8.210 nan 0.000 0.414 237 L N 0.173 121.359 121.223 -0.060 0.000 2.083 237 L HA -0.235 4.103 4.340 -0.004 0.000 0.209 237 L C 2.125 178.913 176.870 -0.136 0.000 1.083 237 L CA 1.215 55.975 54.840 -0.132 0.000 0.752 237 L CB -0.688 41.279 42.059 -0.154 0.000 0.899 237 L HN 0.259 nan 8.230 nan 0.000 0.433 238 D N 0.296 120.661 120.400 -0.058 0.000 2.117 238 D HA -0.159 4.479 4.640 -0.004 0.000 0.197 238 D C 2.265 178.564 176.300 -0.001 0.000 0.987 238 D CA 1.267 55.260 54.000 -0.013 0.000 0.829 238 D CB -0.112 40.697 40.800 0.015 0.000 0.961 238 D HN 0.296 nan 8.370 nan 0.000 0.460 239 I N 0.751 121.309 120.570 -0.019 0.000 2.226 239 I HA -0.266 3.902 4.170 -0.004 0.000 0.245 239 I C 2.076 178.194 176.117 0.002 0.000 1.100 239 I CA 1.154 62.441 61.300 -0.022 0.000 1.374 239 I CB -0.214 37.768 38.000 -0.030 0.000 1.057 239 I HN -0.071 nan 8.210 nan 0.000 0.413 240 D N 0.338 120.732 120.400 -0.010 0.000 2.158 240 D HA -0.254 4.384 4.640 -0.004 0.000 0.197 240 D C 1.733 178.112 176.300 0.132 0.000 0.995 240 D CA 1.561 55.567 54.000 0.009 0.000 0.846 240 D CB 0.031 40.785 40.800 -0.077 0.000 0.941 240 D HN 0.321 nan 8.370 nan 0.000 0.456 241 H N -1.607 117.453 119.070 -0.017 0.000 2.507 241 H HA 0.417 4.970 4.556 -0.005 0.000 0.294 241 H C 1.321 176.635 175.328 -0.023 0.000 1.064 241 H CA 0.332 56.368 56.048 -0.019 0.000 1.138 241 H CB 0.484 30.236 29.762 -0.016 0.000 1.515 241 H HN 0.237 nan 8.280 nan 0.000 0.547 242 G N 0.693 109.542 108.800 0.081 0.000 2.141 242 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.242 242 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.242 242 G C 0.528 175.426 174.900 -0.002 0.000 0.982 242 G CA 0.101 45.213 45.100 0.020 0.000 0.662 242 G HN 0.423 nan 8.290 nan 0.000 0.527 243 K N 1.304 121.705 120.400 0.002 0.000 2.472 243 K HA 0.260 4.578 4.320 -0.004 0.000 0.280 243 K C -1.998 174.557 176.600 -0.075 0.000 1.028 243 K CA -0.835 55.437 56.287 -0.025 0.000 1.045 243 K CB 0.465 32.954 32.500 -0.019 0.000 0.902 243 K HN 0.131 nan 8.250 nan 0.000 0.478 244 P HA 0.116 nan 4.420 nan 0.000 0.276 244 P C -1.169 175.991 177.300 -0.234 0.000 1.230 244 P CA -0.476 62.554 63.100 -0.116 0.000 0.776 244 P CB 1.107 32.764 31.700 -0.072 0.000 0.888 245 V N 3.587 123.322 119.914 -0.298 0.000 2.577 245 V HA 0.316 4.434 4.120 -0.004 0.000 0.303 245 V C 0.065 175.949 176.094 -0.351 0.000 1.042 245 V CA -0.668 61.278 62.300 -0.589 0.000 0.872 245 V CB 2.054 33.485 31.823 -0.654 0.000 0.998 245 V HN 0.439 nan 8.190 nan 0.000 0.423 246 K N 4.108 124.336 120.400 -0.286 0.000 2.266 246 K HA 0.291 4.608 4.320 -0.004 0.000 0.274 246 K C 0.182 176.848 176.600 0.110 0.000 1.090 246 K CA -0.486 55.789 56.287 -0.020 0.000 0.925 246 K CB 0.314 32.861 32.500 0.079 0.000 1.225 246 K HN 0.674 nan 8.250 nan 0.000 0.458 247 N N 3.250 121.987 118.700 0.061 0.000 2.411 247 N HA -0.076 4.662 4.740 -0.004 0.000 0.265 247 N C 0.691 176.279 175.510 0.130 0.000 1.266 247 N CA 0.295 53.421 53.050 0.127 0.000 0.889 247 N CB 1.166 39.705 38.487 0.087 0.000 1.069 247 N HN 0.696 nan 8.380 nan 0.000 0.476 248 A N 4.916 127.836 122.820 0.166 0.000 2.070 248 A HA -0.016 4.301 4.320 -0.004 0.000 0.220 248 A C 0.973 178.560 177.584 0.006 0.000 1.159 248 A CA 0.764 52.843 52.037 0.070 0.000 0.656 248 A CB -0.209 18.882 19.000 0.151 0.000 0.800 248 A HN 0.674 nan 8.150 nan 0.000 0.453 249 L N 0.258 121.544 121.223 0.105 0.000 2.292 249 L HA 0.295 4.632 4.340 -0.004 0.000 0.284 249 L C -0.560 176.369 176.870 0.099 0.000 1.065 249 L CA -0.643 54.280 54.840 0.139 0.000 0.806 249 L CB 1.038 43.235 42.059 0.231 0.000 1.175 249 L HN 0.026 nan 8.230 nan 0.000 0.431 250 D N 4.205 124.654 120.400 0.083 0.000 2.522 250 D HA 0.409 5.046 4.640 -0.004 0.000 0.218 250 D C -0.646 175.712 176.300 0.097 0.000 1.149 250 D CA 0.047 54.085 54.000 0.063 0.000 0.981 250 D CB 0.165 40.983 40.800 0.030 0.000 1.041 250 D HN 0.268 nan 8.370 nan 0.000 0.518 251 L N 2.153 123.433 121.223 0.096 0.000 2.330 251 L HA 0.453 4.790 4.340 -0.004 0.000 0.271 251 L C 0.788 177.695 176.870 0.062 0.000 1.013 251 L CA -1.130 53.768 54.840 0.096 0.000 0.816 251 L CB 1.539 43.639 42.059 0.069 0.000 1.287 251 L HN -0.123 nan 8.230 nan 0.000 0.435 252 K N 1.738 122.168 120.400 0.050 0.000 3.226 252 K HA 0.233 4.550 4.320 -0.004 0.000 0.268 252 K C -1.136 175.493 176.600 0.048 0.000 1.217 252 K CA 0.247 56.556 56.287 0.037 0.000 1.242 252 K CB -0.536 31.991 32.500 0.045 0.000 1.389 252 K HN 0.283 nan 8.250 nan 0.000 0.406 253 F N 0.434 120.311 119.950 -0.121 0.000 2.539 253 F HA 0.246 4.770 4.527 -0.005 0.000 0.328 253 F C -0.727 175.002 175.800 -0.120 0.000 1.148 253 F CA -1.418 56.496 58.000 -0.143 0.000 0.940 253 F CB 1.139 40.012 39.000 -0.212 0.000 1.194 253 F HN -0.033 nan 8.300 nan 0.000 0.438 254 D N 6.684 126.798 120.400 -0.477 0.000 2.336 254 D HA 0.106 4.743 4.640 -0.004 0.000 0.249 254 D C 1.125 177.210 176.300 -0.359 0.000 1.213 254 D CA -0.093 53.713 54.000 -0.322 0.000 0.870 254 D CB 0.956 41.581 40.800 -0.292 0.000 1.076 254 D HN 0.538 nan 8.370 nan 0.000 0.483 255 M N 2.558 122.112 119.600 -0.075 0.000 2.358 255 M HA -0.096 4.382 4.480 -0.004 0.000 0.264 255 M C 1.348 177.612 176.300 -0.059 0.000 1.064 255 M CA 0.972 56.286 55.300 0.023 0.000 1.093 255 M CB -0.459 32.156 32.600 0.025 0.000 1.401 255 M HN 0.545 nan 8.290 nan 0.000 0.440 256 E N 0.028 120.161 120.200 -0.111 0.000 2.333 256 E HA -0.197 4.151 4.350 -0.004 0.000 0.198 256 E C 1.824 178.361 176.600 -0.105 0.000 1.007 256 E CA 0.576 56.918 56.400 -0.096 0.000 0.845 256 E CB -0.180 29.464 29.700 -0.093 0.000 0.766 256 E HN 0.626 nan 8.360 nan 0.000 0.507 257 Q N 0.221 119.915 119.800 -0.176 0.000 2.234 257 Q HA -0.142 4.196 4.340 -0.004 0.000 0.206 257 Q C 1.914 177.875 176.000 -0.065 0.000 0.980 257 Q CA 0.843 56.544 55.803 -0.170 0.000 0.869 257 Q CB -0.055 28.475 28.738 -0.346 0.000 0.912 257 Q HN 0.341 nan 8.270 nan 0.000 0.436 258 L N 0.424 121.629 121.223 -0.029 0.000 2.552 258 L HA -0.013 4.325 4.340 -0.004 0.000 0.227 258 L C 0.375 177.257 176.870 0.020 0.000 1.146 258 L CA 0.163 55.016 54.840 0.022 0.000 0.858 258 L CB -0.043 42.039 42.059 0.038 0.000 0.969 258 L HN -0.017 nan 8.230 nan 0.000 0.451 259 K N 1.434 121.835 120.400 0.002 0.000 2.511 259 K HA -0.093 4.224 4.320 -0.004 0.000 0.280 259 K C 0.061 176.677 176.600 0.026 0.000 1.008 259 K CA 0.335 56.632 56.287 0.016 0.000 1.050 259 K CB 0.144 32.643 32.500 -0.002 0.000 0.889 259 K HN 0.112 nan 8.250 nan 0.000 0.484 260 D N 1.171 121.603 120.400 0.053 0.000 2.882 260 D HA -0.169 4.468 4.640 -0.004 0.000 0.229 260 D C 0.620 176.930 176.300 0.016 0.000 1.167 260 D CA 1.636 55.663 54.000 0.045 0.000 0.759 260 D CB -1.222 39.591 40.800 0.022 0.000 1.088 260 D HN 0.665 nan 8.370 nan 0.000 0.425 261 S N -1.371 114.348 115.700 0.032 0.000 2.524 261 S HA 0.148 4.615 4.470 -0.004 0.000 0.215 261 S C 0.764 175.401 174.600 0.061 0.000 0.986 261 S CA -0.396 57.834 58.200 0.050 0.000 0.911 261 S CB 0.821 64.098 63.200 0.129 0.000 0.805 261 S HN 0.223 nan 8.310 nan 0.000 0.501 262 I N 2.938 123.530 120.570 0.037 0.000 2.377 262 I HA 0.391 4.558 4.170 -0.004 0.000 0.293 262 I C -0.380 175.737 176.117 0.001 0.000 0.987 262 I CA -0.655 60.668 61.300 0.038 0.000 1.185 262 I CB 1.290 39.298 38.000 0.014 0.000 1.341 262 I HN 0.130 nan 8.210 nan 0.000 0.455 263 D N 6.520 126.923 120.400 0.005 0.000 2.383 263 D HA 0.102 4.740 4.640 -0.004 0.000 0.245 263 D C 1.214 177.512 176.300 -0.003 0.000 1.263 263 D CA -0.090 53.907 54.000 -0.004 0.000 0.936 263 D CB 0.602 41.400 40.800 -0.003 0.000 1.053 263 D HN 0.404 nan 8.370 nan 0.000 0.507 264 R N 2.122 122.608 120.500 -0.023 0.000 2.285 264 R HA -0.057 4.280 4.340 -0.004 0.000 0.213 264 R C 1.185 177.460 176.300 -0.041 0.000 1.068 264 R CA 0.771 56.840 56.100 -0.051 0.000 1.004 264 R CB 0.352 30.604 30.300 -0.080 0.000 0.873 264 R HN 0.489 nan 8.270 nan 0.000 0.467 265 E N 0.392 120.584 120.200 -0.014 0.000 2.474 265 E HA 0.015 4.362 4.350 -0.004 0.000 0.194 265 E C -0.070 176.540 176.600 0.016 0.000 1.041 265 E CA 0.332 56.730 56.400 -0.004 0.000 0.874 265 E CB 0.463 30.167 29.700 0.007 0.000 0.914 265 E HN 0.138 nan 8.360 nan 0.000 0.498 266 K N 1.687 122.105 120.400 0.030 0.000 2.526 266 K HA 0.268 4.585 4.320 -0.004 0.000 0.214 266 K C -0.886 175.780 176.600 0.110 0.000 1.088 266 K CA -0.195 56.135 56.287 0.072 0.000 1.058 266 K CB 0.842 33.383 32.500 0.068 0.000 1.653 266 K HN -0.083 nan 8.250 nan 0.000 0.521 267 I N 1.683 122.309 120.570 0.093 0.000 2.433 267 I HA 0.518 4.686 4.170 -0.004 0.000 0.292 267 I C -0.016 176.243 176.117 0.236 0.000 1.001 267 I CA -0.907 60.453 61.300 0.100 0.000 1.119 267 I CB 1.359 39.281 38.000 -0.130 0.000 1.289 267 I HN 0.335 nan 8.210 nan 0.000 0.438 268 A N 5.455 128.481 122.820 0.343 0.000 2.469 268 A HA 0.837 5.155 4.320 -0.004 0.000 0.299 268 A C -1.355 176.455 177.584 0.376 0.000 1.098 268 A CA -0.699 51.558 52.037 0.366 0.000 0.737 268 A CB 2.330 21.495 19.000 0.275 0.000 1.312 268 A HN 0.467 nan 8.150 nan 0.000 0.414 269 V N 2.193 122.187 119.914 0.134 0.000 2.540 269 V HA 0.740 4.858 4.120 -0.004 0.000 0.302 269 V C -1.110 174.887 176.094 -0.162 0.000 1.035 269 V CA -0.541 61.678 62.300 -0.135 0.000 0.873 269 V CB 1.116 32.562 31.823 -0.628 0.000 0.992 269 V HN 0.719 nan 8.190 nan 0.000 0.428 270 I N 5.451 125.897 120.570 -0.206 0.000 2.730 270 I HA 0.922 5.090 4.170 -0.004 0.000 0.298 270 I C 0.253 175.925 176.117 -0.742 0.000 1.089 270 I CA -0.590 60.527 61.300 -0.305 0.000 1.041 270 I CB 2.421 40.379 38.000 -0.071 0.000 1.235 270 I HN 0.813 nan 8.210 nan 0.000 0.423 271 G N 2.132 110.460 108.800 -0.787 0.000 2.632 271 G HA2 0.310 4.268 3.960 -0.004 0.000 0.292 271 G HA3 0.310 4.268 3.960 -0.004 0.000 0.292 271 G C -2.289 172.243 174.900 -0.613 0.000 1.465 271 G CA -0.471 43.995 45.100 -1.057 0.000 0.824 271 G HN 0.716 nan 8.290 nan 0.000 0.509 272 H N 0.714 119.398 119.070 -0.643 0.000 2.489 272 H HA 0.606 5.159 4.556 -0.004 0.000 0.343 272 H C 0.787 176.027 175.328 -0.147 0.000 1.086 272 H CA 0.490 56.327 56.048 -0.351 0.000 1.198 272 H CB 1.855 31.509 29.762 -0.181 0.000 1.490 272 H HN 0.978 nan 8.280 nan 0.000 0.504 273 S N 3.360 118.786 115.700 -0.455 0.000 4.151 273 S HA -0.335 4.133 4.470 -0.004 0.000 0.617 273 S C 1.303 176.012 174.600 0.181 0.000 1.878 273 S CA 1.255 59.330 58.200 -0.208 0.000 4.245 273 S CB -1.733 61.171 63.200 -0.494 0.000 0.205 273 S HN 0.777 nan 8.310 nan 0.000 0.468 274 F N 2.146 122.194 119.950 0.163 0.000 2.216 274 F HA 0.045 4.569 4.527 -0.004 0.000 0.300 274 F C 2.328 178.104 175.800 -0.039 0.000 1.085 274 F CA 1.249 59.386 58.000 0.228 0.000 1.326 274 F CB -0.653 38.490 39.000 0.238 0.000 1.027 274 F HN 0.545 nan 8.300 nan 0.000 0.497 275 G N -0.460 108.369 108.800 0.049 0.000 2.432 275 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.219 275 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.219 275 G C 1.766 176.534 174.900 -0.220 0.000 1.135 275 G CA 0.714 45.689 45.100 -0.208 0.000 0.767 275 G HN 0.512 nan 8.290 nan 0.000 0.550 276 G N 1.066 109.785 108.800 -0.134 0.000 2.402 276 G HA2 0.074 4.031 3.960 -0.004 0.000 0.216 276 G HA3 0.074 4.031 3.960 -0.004 0.000 0.216 276 G C 2.032 176.903 174.900 -0.048 0.000 1.162 276 G CA 1.381 46.411 45.100 -0.117 0.000 0.777 276 G HN 0.584 nan 8.290 nan 0.000 0.539 277 A N 0.313 123.157 122.820 0.041 0.000 1.972 277 A HA -0.008 4.310 4.320 -0.004 0.000 0.219 277 A C 2.502 180.051 177.584 -0.058 0.000 1.169 277 A CA 2.379 54.426 52.037 0.017 0.000 0.635 277 A CB -0.855 18.171 19.000 0.044 0.000 0.810 277 A HN 0.290 nan 8.150 nan 0.000 0.446 278 T N -0.317 114.184 114.554 -0.088 0.000 2.788 278 T HA -0.112 4.235 4.350 -0.004 0.000 0.268 278 T C 1.867 176.425 174.700 -0.237 0.000 1.044 278 T CA 1.428 63.410 62.100 -0.197 0.000 1.139 278 T CB -0.418 68.276 68.868 -0.288 0.000 0.867 278 T HN 0.170 nan 8.240 nan 0.000 0.454 279 V N 1.411 121.173 119.914 -0.253 0.000 2.282 279 V HA -0.196 3.921 4.120 -0.004 0.000 0.249 279 V C 2.353 178.300 176.094 -0.244 0.000 1.057 279 V CA 1.677 63.803 62.300 -0.291 0.000 1.032 279 V CB -0.574 31.071 31.823 -0.295 0.000 0.645 279 V HN 0.487 nan 8.190 nan 0.000 0.447 280 I N -0.621 119.839 120.570 -0.183 0.000 2.252 280 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 280 I C 2.618 178.643 176.117 -0.154 0.000 1.102 280 I CA 1.631 62.844 61.300 -0.145 0.000 1.385 280 I CB -0.313 37.640 38.000 -0.078 0.000 1.064 280 I HN 0.324 nan 8.210 nan 0.000 0.414 281 Q N 0.567 120.269 119.800 -0.164 0.000 2.119 281 Q HA -0.160 4.177 4.340 -0.004 0.000 0.201 281 Q C 2.096 178.006 176.000 -0.151 0.000 0.972 281 Q CA 2.222 57.931 55.803 -0.157 0.000 0.847 281 Q CB -0.292 28.353 28.738 -0.154 0.000 0.903 281 Q HN 0.388 nan 8.270 nan 0.000 0.433 282 T N 0.653 115.088 114.554 -0.200 0.000 2.777 282 T HA -0.074 4.273 4.350 -0.004 0.000 0.266 282 T C 1.683 176.279 174.700 -0.172 0.000 1.040 282 T CA 1.247 63.207 62.100 -0.233 0.000 1.141 282 T CB -0.231 68.371 68.868 -0.442 0.000 0.868 282 T HN 0.215 nan 8.240 nan 0.000 0.444 283 L N 0.825 121.939 121.223 -0.181 0.000 2.046 283 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 283 L C 2.859 179.711 176.870 -0.030 0.000 1.077 283 L CA 1.117 55.911 54.840 -0.076 0.000 0.747 283 L CB -0.570 41.436 42.059 -0.088 0.000 0.896 283 L HN 0.274 nan 8.230 nan 0.000 0.432 284 S N -0.615 115.048 115.700 -0.062 0.000 2.423 284 S HA -0.159 4.308 4.470 -0.004 0.000 0.231 284 S C 1.758 176.342 174.600 -0.027 0.000 1.014 284 S CA 1.230 59.401 58.200 -0.048 0.000 0.965 284 S CB -0.041 63.112 63.200 -0.079 0.000 0.785 284 S HN 0.447 nan 8.310 nan 0.000 0.495 285 E N -0.372 119.813 120.200 -0.025 0.000 2.340 285 E HA 0.075 4.423 4.350 -0.004 0.000 0.194 285 E C -0.310 176.314 176.600 0.039 0.000 0.996 285 E CA 0.215 56.612 56.400 -0.005 0.000 0.869 285 E CB 0.305 29.993 29.700 -0.020 0.000 0.835 285 E HN 0.274 nan 8.360 nan 0.000 0.493 286 D N 0.350 120.802 120.400 0.086 0.000 2.358 286 D HA 0.037 4.675 4.640 -0.004 0.000 0.253 286 D C 0.174 176.583 176.300 0.182 0.000 1.288 286 D CA -0.219 53.879 54.000 0.163 0.000 0.950 286 D CB 1.326 42.317 40.800 0.319 0.000 1.197 286 D HN -0.225 nan 8.370 nan 0.000 0.550 287 Q N 2.464 122.318 119.800 0.090 0.000 2.500 287 Q HA -0.001 4.337 4.340 -0.004 0.000 0.213 287 Q C 1.407 177.434 176.000 0.045 0.000 0.974 287 Q CA 1.231 57.074 55.803 0.067 0.000 0.918 287 Q CB 0.107 28.865 28.738 0.033 0.000 0.980 287 Q HN 0.408 nan 8.270 nan 0.000 0.505 288 R N -1.286 119.212 120.500 -0.002 0.000 2.148 288 R HA -0.036 4.301 4.340 -0.004 0.000 0.227 288 R C -0.142 176.059 176.300 -0.165 0.000 1.103 288 R CA 0.254 56.279 56.100 -0.125 0.000 0.983 288 R CB -0.087 30.059 30.300 -0.256 0.000 0.874 288 R HN 0.140 nan 8.270 nan 0.000 0.451 289 F N 0.940 120.896 119.950 0.010 0.000 2.504 289 F HA 0.080 4.605 4.527 -0.003 0.000 0.369 289 F C 1.515 177.328 175.800 0.022 0.000 1.082 289 F CA -0.063 57.948 58.000 0.019 0.000 1.216 289 F CB 0.754 39.757 39.000 0.006 0.000 1.108 289 F HN -0.288 nan 8.300 nan 0.000 0.554 290 R N 1.926 122.547 120.500 0.201 0.000 2.173 290 R HA 0.146 4.483 4.340 -0.004 0.000 0.208 290 R C 0.055 176.433 176.300 0.129 0.000 1.035 290 R CA 0.507 56.685 56.100 0.130 0.000 1.004 290 R CB -0.692 29.671 30.300 0.106 0.000 0.917 290 R HN 0.728 nan 8.270 nan 0.000 0.462 291 C N -3.700 115.705 119.300 0.175 0.000 3.306 291 C HA 0.885 5.343 4.460 -0.004 0.000 0.335 291 C C -0.208 174.876 174.990 0.156 0.000 1.382 291 C CA -0.803 58.312 59.018 0.162 0.000 1.254 291 C CB 1.594 29.461 27.740 0.211 0.000 1.555 291 C HN 0.347 nan 8.230 nan 0.000 0.463 292 G N 0.259 109.126 108.800 0.111 0.000 2.659 292 G HA2 0.778 4.735 3.960 -0.004 0.000 0.296 292 G HA3 0.778 4.735 3.960 -0.004 0.000 0.296 292 G C -1.749 173.091 174.900 -0.099 0.000 1.369 292 G CA -0.732 44.349 45.100 -0.032 0.000 0.937 292 G HN 0.997 nan 8.290 nan 0.000 0.485 293 I N 1.206 121.673 120.570 -0.172 0.000 2.439 293 I HA 0.510 4.677 4.170 -0.004 0.000 0.285 293 I C 0.189 176.100 176.117 -0.344 0.000 1.021 293 I CA -0.915 60.216 61.300 -0.281 0.000 1.091 293 I CB 2.188 40.078 38.000 -0.183 0.000 1.242 293 I HN 0.580 nan 8.210 nan 0.000 0.439 294 A N 8.073 130.639 122.820 -0.422 0.000 2.253 294 A HA 0.713 5.031 4.320 -0.004 0.000 0.316 294 A C -0.510 176.884 177.584 -0.316 0.000 1.327 294 A CA -0.415 51.422 52.037 -0.333 0.000 0.917 294 A CB 0.271 19.105 19.000 -0.278 0.000 1.162 294 A HN 0.721 nan 8.150 nan 0.000 0.535 295 L N 2.563 123.563 121.223 -0.372 0.000 2.259 295 L HA 0.272 4.610 4.340 -0.004 0.000 0.288 295 L C -0.150 176.412 176.870 -0.512 0.000 1.051 295 L CA -0.520 53.944 54.840 -0.627 0.000 0.824 295 L CB 0.409 42.032 42.059 -0.726 0.000 1.206 295 L HN 0.744 nan 8.230 nan 0.000 0.429 296 D N 2.937 123.110 120.400 -0.378 0.000 2.735 296 D HA -0.177 4.460 4.640 -0.004 0.000 0.235 296 D C 0.446 176.781 176.300 0.058 0.000 1.175 296 D CA 0.884 54.864 54.000 -0.033 0.000 0.683 296 D CB -0.073 40.770 40.800 0.071 0.000 1.008 296 D HN 0.698 nan 8.370 nan 0.000 0.416 297 A N 0.531 123.421 122.820 0.118 0.000 2.540 297 A HA 0.258 4.575 4.320 -0.004 0.000 0.239 297 A C 0.149 177.947 177.584 0.356 0.000 1.061 297 A CA 0.107 52.254 52.037 0.182 0.000 0.758 297 A CB 0.227 19.359 19.000 0.221 0.000 0.991 297 A HN 0.443 nan 8.150 nan 0.000 0.502 298 W N 4.431 125.819 121.300 0.147 0.000 2.291 298 W HA 0.500 5.157 4.660 -0.004 0.000 0.312 298 W C 0.150 176.748 176.519 0.132 0.000 1.061 298 W CA -1.233 56.242 57.345 0.216 0.000 1.296 298 W CB 0.902 30.476 29.460 0.190 0.000 1.223 298 W HN 0.613 nan 8.180 nan 0.000 0.421 299 M N 5.581 125.147 119.600 -0.057 0.000 2.541 299 M HA -0.027 4.451 4.480 -0.004 0.000 0.252 299 M C 1.651 177.788 176.300 -0.272 0.000 1.125 299 M CA 0.254 55.495 55.300 -0.099 0.000 1.091 299 M CB -1.399 31.207 32.600 0.010 0.000 1.420 299 M HN 0.619 nan 8.290 nan 0.000 0.486 300 F N 3.067 122.580 119.950 -0.728 0.000 2.087 300 F HA -0.174 4.351 4.527 -0.004 0.000 0.299 300 F C -0.829 174.613 175.800 -0.598 0.000 1.100 300 F CA 2.126 59.722 58.000 -0.673 0.000 1.226 300 F CB -1.590 36.920 39.000 -0.817 0.000 0.983 300 F HN 0.145 nan 8.300 nan 0.000 0.479 301 P HA -0.100 nan 4.420 nan 0.000 0.225 301 P C -0.052 176.994 177.300 -0.423 0.000 1.148 301 P CA 0.984 63.718 63.100 -0.609 0.000 0.779 301 P CB -0.096 31.349 31.700 -0.425 0.000 0.780 302 L N -0.532 120.471 121.223 -0.368 0.000 2.349 302 L HA 0.320 4.658 4.340 -0.004 0.000 0.275 302 L C 1.299 177.984 176.870 -0.308 0.000 1.115 302 L CA -0.770 53.881 54.840 -0.316 0.000 0.820 302 L CB 0.396 42.249 42.059 -0.345 0.000 1.135 302 L HN -0.037 nan 8.230 nan 0.000 0.445 303 G N 0.722 109.348 108.800 -0.290 0.000 2.527 303 G HA2 0.045 4.002 3.960 -0.004 0.000 0.248 303 G HA3 0.045 4.002 3.960 -0.004 0.000 0.248 303 G C 0.381 175.155 174.900 -0.210 0.000 1.231 303 G CA -0.458 44.515 45.100 -0.211 0.000 0.838 303 G HN 0.730 nan 8.290 nan 0.000 0.570 304 D N 0.213 120.587 120.400 -0.044 0.000 2.264 304 D HA -0.116 4.521 4.640 -0.004 0.000 0.208 304 D C 2.354 178.690 176.300 0.060 0.000 0.966 304 D CA 0.964 55.035 54.000 0.119 0.000 0.864 304 D CB 0.233 41.096 40.800 0.105 0.000 0.933 304 D HN 0.724 nan 8.370 nan 0.000 0.499 305 E N 1.016 121.187 120.200 -0.049 0.000 2.274 305 E HA -0.097 4.250 4.350 -0.004 0.000 0.194 305 E C 2.065 178.609 176.600 -0.094 0.000 0.996 305 E CA 0.349 56.721 56.400 -0.047 0.000 0.840 305 E CB -0.633 29.036 29.700 -0.051 0.000 0.772 305 E HN 0.153 nan 8.360 nan 0.000 0.491 306 V N 0.350 120.120 119.914 -0.239 0.000 2.719 306 V HA -0.179 3.939 4.120 -0.004 0.000 0.252 306 V C 1.602 177.566 176.094 -0.217 0.000 1.065 306 V CA 1.051 63.187 62.300 -0.273 0.000 1.086 306 V CB -0.685 30.909 31.823 -0.382 0.000 0.700 306 V HN 0.126 nan 8.190 nan 0.000 0.467 307 Y N 1.226 121.519 120.300 -0.012 0.000 2.274 307 Y HA -0.135 4.412 4.550 -0.004 0.000 0.290 307 Y C 2.668 178.580 175.900 0.021 0.000 1.145 307 Y CA 1.556 59.663 58.100 0.012 0.000 1.203 307 Y CB -0.608 37.859 38.460 0.011 0.000 0.984 307 Y HN 0.515 nan 8.280 nan 0.000 0.533 308 S N -0.562 115.219 115.700 0.134 0.000 2.577 308 S HA 0.187 4.655 4.470 -0.004 0.000 0.219 308 S C 0.910 175.534 174.600 0.040 0.000 0.962 308 S CA -0.405 57.846 58.200 0.085 0.000 0.921 308 S CB -0.092 63.151 63.200 0.070 0.000 0.789 308 S HN 0.351 nan 8.310 nan 0.000 0.497 309 R N 0.858 121.367 120.500 0.016 0.000 2.748 309 R HA 0.448 4.786 4.340 -0.004 0.000 0.395 309 R C -1.089 175.202 176.300 -0.015 0.000 1.128 309 R CA -0.067 56.029 56.100 -0.007 0.000 1.042 309 R CB 0.302 30.586 30.300 -0.027 0.000 1.392 309 R HN 0.402 nan 8.270 nan 0.000 0.582 310 I N 1.754 122.323 120.570 -0.002 0.000 2.555 310 I HA 0.233 4.401 4.170 -0.004 0.000 0.275 310 I C -1.596 174.516 176.117 -0.008 0.000 1.082 310 I CA -1.989 59.304 61.300 -0.012 0.000 1.167 310 I CB 1.736 39.729 38.000 -0.012 0.000 1.312 310 I HN -0.107 nan 8.210 nan 0.000 0.493 311 P HA -0.092 nan 4.420 nan 0.000 0.219 311 P C 0.226 177.519 177.300 -0.012 0.000 1.150 311 P CA 1.064 64.162 63.100 -0.003 0.000 0.814 311 P CB 0.231 31.934 31.700 0.005 0.000 0.787 312 Q N 0.620 120.413 119.800 -0.012 0.000 2.368 312 Q HA 0.300 4.637 4.340 -0.004 0.000 0.237 312 Q C -2.272 173.695 176.000 -0.054 0.000 0.987 312 Q CA -1.897 53.895 55.803 -0.017 0.000 0.896 312 Q CB -1.028 27.720 28.738 0.016 0.000 1.241 312 Q HN 0.089 nan 8.270 nan 0.000 0.485 313 P HA 0.022 nan 4.420 nan 0.000 0.266 313 P C -1.370 175.944 177.300 0.024 0.000 1.195 313 P CA -0.039 62.963 63.100 -0.163 0.000 0.768 313 P CB 0.433 31.749 31.700 -0.641 0.000 0.838 314 L N 4.604 125.838 121.223 0.018 0.000 2.464 314 L HA 0.650 4.987 4.340 -0.004 0.000 0.266 314 L C -1.926 174.746 176.870 -0.329 0.000 0.965 314 L CA -0.686 54.041 54.840 -0.189 0.000 0.833 314 L CB 1.394 43.265 42.059 -0.312 0.000 1.296 314 L HN 0.117 nan 8.230 nan 0.000 0.405 315 F N 5.414 124.861 119.950 -0.838 0.000 2.449 315 F HA 0.589 5.114 4.527 -0.003 0.000 0.342 315 F C -1.435 173.987 175.800 -0.629 0.000 1.127 315 F CA -1.643 55.829 58.000 -0.880 0.000 0.975 315 F CB 1.172 39.214 39.000 -1.597 0.000 1.146 315 F HN 0.306 nan 8.300 nan 0.000 0.444 316 F N 6.879 126.807 119.950 -0.036 0.000 2.391 316 F HA 0.461 4.986 4.527 -0.003 0.000 0.359 316 F C 0.120 175.700 175.800 -0.365 0.000 1.122 316 F CA -0.497 57.401 58.000 -0.170 0.000 1.120 316 F CB 0.861 39.867 39.000 0.009 0.000 1.142 316 F HN 0.192 nan 8.300 nan 0.000 0.483 317 I N 4.713 125.079 120.570 -0.341 0.000 2.354 317 I HA 0.289 4.457 4.170 -0.004 0.000 0.286 317 I C -0.627 175.465 176.117 -0.042 0.000 1.007 317 I CA -0.635 60.486 61.300 -0.298 0.000 1.167 317 I CB 0.821 38.566 38.000 -0.424 0.000 1.320 317 I HN 0.492 nan 8.210 nan 0.000 0.458 318 N N 3.805 122.578 118.700 0.122 0.000 2.430 318 N HA 0.379 5.116 4.740 -0.004 0.000 0.298 318 N C -0.267 175.463 175.510 0.367 0.000 1.130 318 N CA -0.503 52.680 53.050 0.221 0.000 0.894 318 N CB 1.982 40.562 38.487 0.155 0.000 1.209 318 N HN 0.597 nan 8.380 nan 0.000 0.503 319 S N -0.814 115.175 115.700 0.482 0.000 2.632 319 S HA 0.170 4.637 4.470 -0.004 0.000 0.267 319 S C 0.987 175.711 174.600 0.206 0.000 1.276 319 S CA -0.417 58.003 58.200 0.366 0.000 0.998 319 S CB 1.615 65.092 63.200 0.461 0.000 0.953 319 S HN 0.666 nan 8.310 nan 0.000 0.547 320 E N 0.124 120.364 120.200 0.066 0.000 2.051 320 E HA -0.080 4.268 4.350 -0.004 0.000 0.189 320 E C 0.983 177.462 176.600 -0.203 0.000 0.979 320 E CA 0.936 57.242 56.400 -0.157 0.000 0.803 320 E CB -0.210 29.254 29.700 -0.393 0.000 0.761 320 E HN 0.847 nan 8.360 nan 0.000 0.451 321 Y N -1.077 119.314 120.300 0.152 0.000 2.519 321 Y HA -0.004 4.544 4.550 -0.004 0.000 0.287 321 Y C 1.649 177.658 175.900 0.181 0.000 1.128 321 Y CA 0.360 58.539 58.100 0.132 0.000 1.282 321 Y CB -0.031 38.486 38.460 0.094 0.000 1.027 321 Y HN 0.176 nan 8.280 nan 0.000 0.551 322 F N 0.640 120.718 119.950 0.213 0.000 2.259 322 F HA -0.017 4.507 4.527 -0.004 0.000 0.298 322 F C 1.158 177.075 175.800 0.194 0.000 1.088 322 F CA 0.607 58.698 58.000 0.153 0.000 1.358 322 F CB -0.133 38.944 39.000 0.127 0.000 1.040 322 F HN -0.134 nan 8.300 nan 0.000 0.505 323 Q N 0.814 120.666 119.800 0.086 0.000 2.368 323 Q HA 0.228 4.565 4.340 -0.004 0.000 0.237 323 Q C -1.194 174.817 176.000 0.019 0.000 0.987 323 Q CA -0.037 55.733 55.803 -0.055 0.000 0.896 323 Q CB 1.134 29.866 28.738 -0.010 0.000 1.241 323 Q HN 0.508 nan 8.270 nan 0.000 0.485 324 Y N -3.095 117.095 120.300 -0.183 0.000 2.581 324 Y HA 0.349 4.897 4.550 -0.004 0.000 0.337 324 Y C -2.433 173.399 175.900 -0.113 0.000 1.108 324 Y CA -2.443 55.569 58.100 -0.146 0.000 1.033 324 Y CB 0.639 38.993 38.460 -0.177 0.000 1.318 324 Y HN 0.276 nan 8.280 nan 0.000 0.459 325 P HA -0.270 nan 4.420 nan 0.000 0.216 325 P C 1.526 178.771 177.300 -0.093 0.000 1.157 325 P CA 3.351 66.419 63.100 -0.054 0.000 0.880 325 P CB -0.077 31.618 31.700 -0.009 0.000 0.791 326 A N -0.907 121.924 122.820 0.017 0.000 1.972 326 A HA -0.248 4.069 4.320 -0.004 0.000 0.219 326 A C 2.308 179.795 177.584 -0.162 0.000 1.169 326 A CA 1.803 53.843 52.037 0.004 0.000 0.635 326 A CB -1.529 17.580 19.000 0.183 0.000 0.810 326 A HN 0.223 nan 8.150 nan 0.000 0.446 327 N N -0.309 118.103 118.700 -0.479 0.000 2.207 327 N HA -0.089 4.648 4.740 -0.004 0.000 0.182 327 N C 1.633 176.920 175.510 -0.372 0.000 1.020 327 N CA 1.218 53.941 53.050 -0.544 0.000 0.858 327 N CB -0.077 37.751 38.487 -1.099 0.000 0.991 327 N HN 0.323 nan 8.380 nan 0.000 0.427 328 I N 1.818 122.172 120.570 -0.361 0.000 2.286 328 I HA -0.227 3.941 4.170 -0.004 0.000 0.248 328 I C 2.498 178.443 176.117 -0.287 0.000 1.115 328 I CA 0.723 61.844 61.300 -0.299 0.000 1.392 328 I CB -0.971 36.888 38.000 -0.236 0.000 1.065 328 I HN 0.230 nan 8.210 nan 0.000 0.418 329 I N 0.977 121.401 120.570 -0.244 0.000 2.264 329 I HA -0.328 3.840 4.170 -0.004 0.000 0.248 329 I C 2.495 178.429 176.117 -0.304 0.000 1.111 329 I CA 1.615 62.775 61.300 -0.234 0.000 1.382 329 I CB -0.073 37.822 38.000 -0.175 0.000 1.060 329 I HN 0.148 nan 8.210 nan 0.000 0.418 330 K N -0.075 120.126 120.400 -0.332 0.000 2.097 330 K HA -0.118 4.200 4.320 -0.004 0.000 0.205 330 K C 2.096 178.455 176.600 -0.402 0.000 1.050 330 K CA 1.563 57.554 56.287 -0.492 0.000 0.938 330 K CB -0.152 32.158 32.500 -0.317 0.000 0.718 330 K HN 0.337 nan 8.250 nan 0.000 0.442 331 M N 0.849 120.250 119.600 -0.331 0.000 2.108 331 M HA -0.203 4.275 4.480 -0.004 0.000 0.261 331 M C 1.915 178.076 176.300 -0.232 0.000 1.066 331 M CA 1.694 56.721 55.300 -0.455 0.000 1.107 331 M CB -0.250 31.819 32.600 -0.886 0.000 1.356 331 M HN 0.026 nan 8.290 nan 0.000 0.406 332 K N 0.258 120.488 120.400 -0.285 0.000 2.211 332 K HA -0.114 4.204 4.320 -0.004 0.000 0.203 332 K C 1.794 178.355 176.600 -0.066 0.000 1.050 332 K CA 0.977 57.111 56.287 -0.255 0.000 0.945 332 K CB -0.089 32.213 32.500 -0.329 0.000 0.732 332 K HN 0.336 nan 8.250 nan 0.000 0.451 333 K N 0.171 120.475 120.400 -0.159 0.000 2.362 333 K HA -0.084 4.233 4.320 -0.004 0.000 0.200 333 K C 1.840 178.487 176.600 0.078 0.000 1.046 333 K CA 0.785 56.988 56.287 -0.139 0.000 0.952 333 K CB -0.056 32.170 32.500 -0.456 0.000 0.753 333 K HN 0.179 nan 8.250 nan 0.000 0.466 334 C N 0.163 119.590 119.300 0.211 0.000 2.456 334 C HA 0.013 4.471 4.460 -0.004 0.000 0.279 334 C C 0.917 176.063 174.990 0.259 0.000 1.427 334 C CA -0.421 58.787 59.018 0.316 0.000 1.778 334 C CB -0.895 27.108 27.740 0.438 0.000 1.842 334 C HN 0.245 nan 8.230 nan 0.000 0.531 335 Y N 0.958 121.308 120.300 0.084 0.000 2.336 335 Y HA 0.439 4.987 4.550 -0.003 0.000 0.331 335 Y C 0.641 176.573 175.900 0.053 0.000 1.211 335 Y CA 0.477 58.622 58.100 0.076 0.000 1.346 335 Y CB 0.667 39.156 38.460 0.048 0.000 1.271 335 Y HN 0.049 nan 8.280 nan 0.000 0.538 336 S N 2.580 118.375 115.700 0.159 0.000 2.548 336 S HA 0.332 4.800 4.470 -0.004 0.000 0.278 336 S C -2.282 172.364 174.600 0.078 0.000 1.150 336 S CA -1.232 57.029 58.200 0.101 0.000 0.907 336 S CB 1.271 64.511 63.200 0.067 0.000 1.108 336 S HN 0.295 nan 8.310 nan 0.000 0.459 337 P HA -0.139 nan 4.420 nan 0.000 0.217 337 P C 0.807 178.132 177.300 0.041 0.000 1.151 337 P CA 1.483 64.618 63.100 0.058 0.000 0.849 337 P CB -0.039 31.689 31.700 0.046 0.000 0.787 338 D N -1.788 118.632 120.400 0.032 0.000 2.340 338 D HA -0.011 4.627 4.640 -0.004 0.000 0.220 338 D C 0.386 176.693 176.300 0.012 0.000 1.039 338 D CA 0.497 54.510 54.000 0.022 0.000 0.866 338 D CB 0.071 40.883 40.800 0.020 0.000 0.913 338 D HN 0.193 nan 8.370 nan 0.000 0.523 339 K N 0.368 120.772 120.400 0.006 0.000 2.259 339 K HA 0.292 4.610 4.320 -0.004 0.000 0.249 339 K C -0.769 175.804 176.600 -0.044 0.000 0.942 339 K CA -0.856 55.419 56.287 -0.020 0.000 0.816 339 K CB 2.219 34.704 32.500 -0.024 0.000 1.155 339 K HN -0.198 nan 8.250 nan 0.000 0.428 340 E N 2.492 122.654 120.200 -0.064 0.000 2.152 340 E HA 0.160 4.508 4.350 -0.004 0.000 0.285 340 E C -1.236 175.295 176.600 -0.115 0.000 1.043 340 E CA -0.205 56.153 56.400 -0.071 0.000 0.839 340 E CB 0.604 30.241 29.700 -0.105 0.000 1.069 340 E HN 0.272 nan 8.360 nan 0.000 0.399 341 R N 3.311 123.723 120.500 -0.147 0.000 2.621 341 R HA 0.534 4.871 4.340 -0.004 0.000 0.284 341 R C -0.876 175.391 176.300 -0.054 0.000 0.998 341 R CA -0.824 55.119 56.100 -0.262 0.000 0.895 341 R CB 1.563 31.314 30.300 -0.916 0.000 1.195 341 R HN 0.309 nan 8.270 nan 0.000 0.450 342 K N 2.308 122.762 120.400 0.090 0.000 2.435 342 K HA 0.560 4.877 4.320 -0.004 0.000 0.251 342 K C -1.141 175.771 176.600 0.519 0.000 0.954 342 K CA -0.744 55.680 56.287 0.229 0.000 0.820 342 K CB 2.751 35.223 32.500 -0.047 0.000 1.292 342 K HN 0.580 nan 8.250 nan 0.000 0.436 343 M N 3.206 123.117 119.600 0.517 0.000 2.371 343 M HA 0.515 4.992 4.480 -0.004 0.000 0.287 343 M C -1.680 174.850 176.300 0.383 0.000 1.149 343 M CA -0.738 54.855 55.300 0.488 0.000 0.929 343 M CB 1.790 34.618 32.600 0.381 0.000 1.683 343 M HN 0.698 nan 8.290 nan 0.000 0.470 344 I N -0.173 120.582 120.570 0.308 0.000 2.969 344 I HA 0.758 4.926 4.170 -0.004 0.000 0.307 344 I C -1.266 174.929 176.117 0.129 0.000 1.149 344 I CA -0.569 60.859 61.300 0.213 0.000 1.008 344 I CB 2.729 40.882 38.000 0.255 0.000 1.232 344 I HN 0.535 nan 8.210 nan 0.000 0.435 345 T N 4.918 119.535 114.554 0.106 0.000 2.824 345 T HA 0.567 4.915 4.350 -0.004 0.000 0.282 345 T C -0.205 174.539 174.700 0.075 0.000 0.993 345 T CA -0.319 61.834 62.100 0.088 0.000 0.967 345 T CB 1.515 70.413 68.868 0.050 0.000 0.960 345 T HN 0.402 nan 8.240 nan 0.000 0.441 346 I N 3.426 124.044 120.570 0.080 0.000 2.322 346 I HA 0.260 4.427 4.170 -0.004 0.000 0.292 346 I C 0.893 177.021 176.117 0.018 0.000 1.060 346 I CA -0.563 60.761 61.300 0.040 0.000 1.309 346 I CB 0.500 38.502 38.000 0.003 0.000 1.415 346 I HN 0.360 nan 8.210 nan 0.000 0.492 347 R N 4.498 125.006 120.500 0.014 0.000 2.538 347 R HA 0.149 4.486 4.340 -0.004 0.000 0.282 347 R C 1.249 177.566 176.300 0.028 0.000 1.009 347 R CA 1.026 57.127 56.100 0.003 0.000 1.063 347 R CB 0.207 30.517 30.300 0.016 0.000 0.945 347 R HN 1.006 nan 8.270 nan 0.000 0.414 348 G N 1.671 110.496 108.800 0.042 0.000 2.179 348 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.260 348 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.260 348 G C 0.123 175.168 174.900 0.241 0.000 0.977 348 G CA 0.431 45.653 45.100 0.203 0.000 0.641 348 G HN 0.707 nan 8.290 nan 0.000 0.533 349 S N -0.631 115.149 115.700 0.134 0.000 2.632 349 S HA 0.823 5.290 4.470 -0.004 0.000 0.271 349 S C 0.445 175.182 174.600 0.228 0.000 1.260 349 S CA -0.018 58.237 58.200 0.092 0.000 1.010 349 S CB 2.445 65.620 63.200 -0.041 0.000 0.965 349 S HN 1.777 nan 8.310 nan 0.000 0.534 350 V N -1.145 118.857 119.914 0.148 0.000 3.166 350 V HA 0.511 4.628 4.120 -0.004 0.000 0.317 350 V C 1.273 177.527 176.094 0.266 0.000 1.136 350 V CA -0.715 61.726 62.300 0.235 0.000 1.035 350 V CB 0.683 32.573 31.823 0.112 0.000 1.110 350 V HN 1.010 nan 8.190 nan 0.000 0.450 351 H N 0.659 119.871 119.070 0.236 0.000 2.390 351 H HA -0.097 4.457 4.556 -0.004 0.000 0.298 351 H C 1.948 177.443 175.328 0.279 0.000 1.106 351 H CA 2.701 58.896 56.048 0.244 0.000 1.297 351 H CB 0.182 29.986 29.762 0.070 0.000 1.375 351 H HN 0.707 nan 8.280 nan 0.000 0.509 352 Q N 0.059 119.947 119.800 0.147 0.000 2.436 352 Q HA -0.052 4.285 4.340 -0.004 0.000 0.209 352 Q C 1.604 177.512 176.000 -0.153 0.000 0.965 352 Q CA 0.590 56.390 55.803 -0.005 0.000 0.910 352 Q CB -0.339 28.399 28.738 -0.001 0.000 0.980 352 Q HN 0.635 nan 8.270 nan 0.000 0.491 353 N N -0.334 118.238 118.700 -0.213 0.000 2.348 353 N HA -0.132 4.606 4.740 -0.004 0.000 0.185 353 N C 0.744 175.932 175.510 -0.537 0.000 1.019 353 N CA 0.841 53.630 53.050 -0.434 0.000 0.880 353 N CB -0.069 38.114 38.487 -0.506 0.000 0.965 353 N HN 0.167 nan 8.380 nan 0.000 0.437 354 F N -0.000 119.782 119.950 -0.280 0.000 2.664 354 F HA 0.325 4.850 4.527 -0.004 0.000 0.296 354 F C 1.158 176.798 175.800 -0.267 0.000 1.125 354 F CA -0.220 57.604 58.000 -0.293 0.000 1.444 354 F CB 0.040 38.765 39.000 -0.459 0.000 1.114 354 F HN -0.089 nan 8.300 nan 0.000 0.576 355 A N -0.369 122.306 122.820 -0.241 0.000 2.299 355 A HA 0.395 4.712 4.320 -0.004 0.000 0.332 355 A C 0.613 178.052 177.584 -0.241 0.000 1.131 355 A CA -0.538 51.254 52.037 -0.409 0.000 0.844 355 A CB 0.460 19.159 19.000 -0.502 0.000 1.251 355 A HN 0.037 nan 8.150 nan 0.000 0.486 356 D N 0.070 120.354 120.400 -0.193 0.000 2.310 356 D HA -0.060 4.578 4.640 -0.004 0.000 0.212 356 D C 0.962 177.205 176.300 -0.095 0.000 0.965 356 D CA 1.209 55.195 54.000 -0.025 0.000 0.879 356 D CB -0.181 40.667 40.800 0.080 0.000 0.921 356 D HN 0.536 nan 8.370 nan 0.000 0.510 357 F N 0.585 120.512 119.950 -0.038 0.000 2.451 357 F HA -0.096 4.429 4.527 -0.004 0.000 0.299 357 F C 2.494 178.186 175.800 -0.180 0.000 1.101 357 F CA 0.719 58.683 58.000 -0.060 0.000 1.436 357 F CB -0.271 38.689 39.000 -0.067 0.000 1.074 357 F HN -0.104 nan 8.300 nan 0.000 0.553 358 T N -1.038 113.394 114.554 -0.203 0.000 3.007 358 T HA -0.159 4.188 4.350 -0.004 0.000 0.270 358 T C 1.411 175.772 174.700 -0.564 0.000 1.107 358 T CA 1.307 63.145 62.100 -0.436 0.000 1.118 358 T CB -0.334 68.134 68.868 -0.666 0.000 0.889 358 T HN 0.162 nan 8.240 nan 0.000 0.506 359 F N -0.080 119.778 119.950 -0.154 0.000 2.731 359 F HA 0.528 5.052 4.527 -0.004 0.000 0.298 359 F C 2.106 177.792 175.800 -0.191 0.000 1.106 359 F CA -0.151 57.733 58.000 -0.193 0.000 1.329 359 F CB -0.236 38.596 39.000 -0.279 0.000 1.100 359 F HN 0.130 nan 8.300 nan 0.000 0.592 360 A N -0.339 122.449 122.820 -0.053 0.000 2.132 360 A HA 0.150 4.467 4.320 -0.004 0.000 0.213 360 A C 1.284 179.014 177.584 0.242 0.000 1.154 360 A CA 1.149 53.175 52.037 -0.019 0.000 0.753 360 A CB -0.757 18.086 19.000 -0.261 0.000 0.826 360 A HN 0.269 nan 8.150 nan 0.000 0.469 361 T N -4.228 110.439 114.554 0.189 0.000 2.883 361 T HA 0.622 4.969 4.350 -0.004 0.000 0.284 361 T C 0.556 175.320 174.700 0.106 0.000 1.041 361 T CA -0.153 62.066 62.100 0.198 0.000 1.007 361 T CB 1.200 70.199 68.868 0.218 0.000 1.220 361 T HN 0.447 nan 8.240 nan 0.000 0.552 362 G N -0.186 108.667 108.800 0.088 0.000 2.616 362 G HA2 0.338 4.295 3.960 -0.004 0.000 0.268 362 G HA3 0.338 4.295 3.960 -0.004 0.000 0.268 362 G C 0.533 175.465 174.900 0.053 0.000 1.213 362 G CA -0.758 44.376 45.100 0.057 0.000 0.926 362 G HN 0.844 nan 8.290 nan 0.000 0.523 363 K N -0.337 120.087 120.400 0.040 0.000 2.097 363 K HA -0.052 4.265 4.320 -0.004 0.000 0.205 363 K C 2.381 179.016 176.600 0.059 0.000 1.050 363 K CA 0.794 57.106 56.287 0.043 0.000 0.938 363 K CB -0.162 32.355 32.500 0.028 0.000 0.718 363 K HN 0.331 nan 8.250 nan 0.000 0.442 364 I N 1.183 121.778 120.570 0.042 0.000 2.202 364 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 364 I C 2.058 178.214 176.117 0.064 0.000 1.091 364 I CA 1.030 62.354 61.300 0.041 0.000 1.368 364 I CB -0.125 37.885 38.000 0.017 0.000 1.058 364 I HN 0.101 nan 8.210 nan 0.000 0.410 365 I N 0.261 120.868 120.570 0.061 0.000 2.226 365 I HA -0.202 3.966 4.170 -0.004 0.000 0.245 365 I C 2.604 178.766 176.117 0.075 0.000 1.100 365 I CA 1.708 63.049 61.300 0.069 0.000 1.374 365 I CB -2.025 36.023 38.000 0.080 0.000 1.057 365 I HN 0.295 nan 8.210 nan 0.000 0.413 366 G N 0.037 108.883 108.800 0.076 0.000 2.446 366 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.217 366 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.217 366 G C 1.703 176.625 174.900 0.036 0.000 1.168 366 G CA 0.763 45.895 45.100 0.053 0.000 0.771 366 G HN 0.403 nan 8.290 nan 0.000 0.551 367 H N 0.386 119.447 119.070 -0.015 0.000 2.389 367 H HA 0.093 4.647 4.556 -0.004 0.000 0.299 367 H C 2.609 177.920 175.328 -0.029 0.000 1.081 367 H CA 1.344 57.375 56.048 -0.028 0.000 1.345 367 H CB -0.049 29.695 29.762 -0.031 0.000 1.393 367 H HN 0.302 nan 8.280 nan 0.000 0.520 368 M N 0.021 119.695 119.600 0.123 0.000 2.229 368 M HA -0.116 4.361 4.480 -0.004 0.000 0.264 368 M C 1.945 178.248 176.300 0.006 0.000 1.063 368 M CA 1.112 56.454 55.300 0.071 0.000 1.114 368 M CB 0.032 32.667 32.600 0.059 0.000 1.387 368 M HN 0.157 nan 8.290 nan 0.000 0.420 369 L N -0.178 121.043 121.223 -0.003 0.000 2.611 369 L HA 0.078 4.416 4.340 -0.004 0.000 0.229 369 L C 0.363 177.203 176.870 -0.051 0.000 1.137 369 L CA -0.001 54.827 54.840 -0.020 0.000 0.901 369 L CB -0.203 41.860 42.059 0.005 0.000 1.098 369 L HN 0.295 nan 8.230 nan 0.000 0.456 370 K N -0.277 120.065 120.400 -0.096 0.000 3.069 370 K HA -0.205 4.112 4.320 -0.004 0.000 0.267 370 K C 0.822 177.375 176.600 -0.080 0.000 1.082 370 K CA 0.343 56.554 56.287 -0.127 0.000 0.782 370 K CB -1.745 30.703 32.500 -0.087 0.000 1.230 370 K HN 0.366 nan 8.250 nan 0.000 0.488 371 L N -0.493 120.688 121.223 -0.072 0.000 2.446 371 L HA 0.060 4.398 4.340 -0.004 0.000 0.219 371 L C 0.714 177.519 176.870 -0.109 0.000 1.116 371 L CA 0.703 55.509 54.840 -0.057 0.000 0.844 371 L CB 0.036 42.090 42.059 -0.009 0.000 0.970 371 L HN 0.133 nan 8.230 nan 0.000 0.457 372 K N -0.513 119.813 120.400 -0.124 0.000 2.385 372 K HA 0.565 4.883 4.320 -0.004 0.000 0.248 372 K C -0.144 176.356 176.600 -0.167 0.000 0.955 372 K CA -0.543 55.667 56.287 -0.128 0.000 0.816 372 K CB 2.389 34.855 32.500 -0.058 0.000 1.250 372 K HN -0.074 nan 8.250 nan 0.000 0.434 373 G N -0.079 108.666 108.800 -0.091 0.000 2.828 373 G HA2 0.085 4.043 3.960 -0.004 0.000 0.244 373 G HA3 0.085 4.043 3.960 -0.004 0.000 0.244 373 G C -0.022 174.935 174.900 0.094 0.000 1.365 373 G CA -0.325 44.746 45.100 -0.048 0.000 1.041 373 G HN 0.568 nan 8.290 nan 0.000 0.560 374 D N -0.805 119.683 120.400 0.147 0.000 2.183 374 D HA -0.045 4.593 4.640 -0.004 0.000 0.203 374 D C 1.192 177.547 176.300 0.091 0.000 0.969 374 D CA 0.389 54.484 54.000 0.158 0.000 0.842 374 D CB 0.339 41.237 40.800 0.164 0.000 0.957 374 D HN 0.157 nan 8.370 nan 0.000 0.484 375 I N 1.368 121.979 120.570 0.067 0.000 2.638 375 I HA -0.046 4.122 4.170 -0.004 0.000 0.286 375 I C 0.190 176.309 176.117 0.002 0.000 1.088 375 I CA -0.434 60.882 61.300 0.027 0.000 1.397 375 I CB 0.997 39.003 38.000 0.009 0.000 1.414 375 I HN -0.230 nan 8.210 nan 0.000 0.566 376 D N 3.904 124.304 120.400 -0.001 0.000 2.455 376 D HA 0.005 4.643 4.640 -0.004 0.000 0.241 376 D C 0.893 177.170 176.300 -0.037 0.000 1.138 376 D CA 0.337 54.332 54.000 -0.008 0.000 0.877 376 D CB 1.242 42.046 40.800 0.008 0.000 1.187 376 D HN 0.525 nan 8.370 nan 0.000 0.451 377 S N 2.606 118.268 115.700 -0.063 0.000 2.382 377 S HA -0.146 4.322 4.470 -0.004 0.000 0.228 377 S C 1.581 176.201 174.600 0.033 0.000 1.027 377 S CA 0.616 58.720 58.200 -0.160 0.000 0.991 377 S CB -0.192 62.773 63.200 -0.392 0.000 0.823 377 S HN 0.564 nan 8.310 nan 0.000 0.469 378 N N 1.004 119.803 118.700 0.165 0.000 2.216 378 N HA -0.021 4.716 4.740 -0.004 0.000 0.183 378 N C 1.738 177.275 175.510 0.045 0.000 1.017 378 N CA 0.857 54.007 53.050 0.167 0.000 0.861 378 N CB -0.288 38.256 38.487 0.095 0.000 0.986 378 N HN 0.205 nan 8.380 nan 0.000 0.428 379 V N 1.825 121.746 119.914 0.012 0.000 2.343 379 V HA -0.189 3.928 4.120 -0.004 0.000 0.247 379 V C 2.495 178.564 176.094 -0.041 0.000 1.051 379 V CA 1.809 64.100 62.300 -0.014 0.000 1.036 379 V CB -0.830 30.988 31.823 -0.008 0.000 0.654 379 V HN 0.259 nan 8.190 nan 0.000 0.451 380 A N -0.262 122.519 122.820 -0.066 0.000 1.877 380 A HA -0.195 4.123 4.320 -0.004 0.000 0.216 380 A C 2.142 179.640 177.584 -0.143 0.000 1.186 380 A CA 2.054 54.014 52.037 -0.128 0.000 0.620 380 A CB -0.548 18.329 19.000 -0.205 0.000 0.822 380 A HN 0.445 nan 8.150 nan 0.000 0.443 381 I N -0.044 120.471 120.570 -0.091 0.000 2.546 381 I HA -0.137 4.030 4.170 -0.004 0.000 0.255 381 I C 1.342 177.418 176.117 -0.067 0.000 1.163 381 I CA 1.341 62.609 61.300 -0.054 0.000 1.457 381 I CB -0.226 37.837 38.000 0.105 0.000 1.092 381 I HN 0.221 nan 8.210 nan 0.000 0.434 382 D N 0.051 120.406 120.400 -0.075 0.000 2.117 382 D HA -0.129 4.509 4.640 -0.004 0.000 0.198 382 D C 2.290 178.487 176.300 -0.172 0.000 0.982 382 D CA 1.286 55.209 54.000 -0.128 0.000 0.828 382 D CB -0.207 40.532 40.800 -0.102 0.000 0.967 382 D HN 0.293 nan 8.370 nan 0.000 0.464 383 L N 0.167 121.321 121.223 -0.115 0.000 2.017 383 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 383 L C 2.537 179.368 176.870 -0.066 0.000 1.073 383 L CA 1.065 55.852 54.840 -0.087 0.000 0.745 383 L CB -0.453 41.584 42.059 -0.037 0.000 0.894 383 L HN -0.005 nan 8.230 nan 0.000 0.432 384 S N -0.072 115.600 115.700 -0.047 0.000 2.359 384 S HA -0.191 4.277 4.470 -0.004 0.000 0.224 384 S C 1.876 176.452 174.600 -0.040 0.000 1.035 384 S CA 1.711 59.919 58.200 0.013 0.000 1.018 384 S CB -0.220 63.053 63.200 0.122 0.000 0.876 384 S HN 0.418 nan 8.310 nan 0.000 0.448 385 N N 1.164 119.800 118.700 -0.106 0.000 2.120 385 N HA -0.017 4.721 4.740 -0.004 0.000 0.188 385 N C 1.742 177.072 175.510 -0.300 0.000 1.024 385 N CA 1.122 54.062 53.050 -0.183 0.000 0.852 385 N CB -0.319 38.049 38.487 -0.199 0.000 1.003 385 N HN 0.500 nan 8.380 nan 0.000 0.424 386 K N 0.638 120.789 120.400 -0.416 0.000 2.025 386 K HA 0.060 4.378 4.320 -0.004 0.000 0.207 386 K C 2.068 178.574 176.600 -0.157 0.000 1.049 386 K CA 1.123 57.008 56.287 -0.670 0.000 0.933 386 K CB -0.140 31.686 32.500 -1.124 0.000 0.714 386 K HN 0.105 nan 8.250 nan 0.000 0.438 387 A N 1.137 123.965 122.820 0.013 0.000 1.940 387 A HA -0.176 4.141 4.320 -0.004 0.000 0.219 387 A C 2.221 180.049 177.584 0.407 0.000 1.176 387 A CA 1.919 54.126 52.037 0.284 0.000 0.631 387 A CB -0.560 18.659 19.000 0.364 0.000 0.814 387 A HN 0.175 nan 8.150 nan 0.000 0.446 388 S N -0.128 115.702 115.700 0.217 0.000 2.356 388 S HA -0.113 4.355 4.470 -0.004 0.000 0.223 388 S C 1.846 176.554 174.600 0.179 0.000 1.032 388 S CA 1.514 59.838 58.200 0.207 0.000 1.005 388 S CB -0.494 62.713 63.200 0.011 0.000 0.867 388 S HN 0.514 nan 8.310 nan 0.000 0.449 389 L N 1.139 122.350 121.223 -0.019 0.000 2.042 389 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 389 L C 2.782 179.806 176.870 0.257 0.000 1.076 389 L CA 1.259 56.024 54.840 -0.126 0.000 0.749 389 L CB -0.695 40.976 42.059 -0.645 0.000 0.893 389 L HN 0.330 nan 8.230 nan 0.000 0.432 390 A N -0.383 122.658 122.820 0.367 0.000 1.902 390 A HA -0.269 4.048 4.320 -0.004 0.000 0.217 390 A C 2.178 179.937 177.584 0.291 0.000 1.181 390 A CA 1.585 53.858 52.037 0.393 0.000 0.623 390 A CB -0.835 18.395 19.000 0.384 0.000 0.818 390 A HN 0.396 nan 8.150 nan 0.000 0.443 391 F N 0.357 120.410 119.950 0.171 0.000 2.146 391 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 391 F C 1.907 177.837 175.800 0.218 0.000 1.096 391 F CA 1.565 59.650 58.000 0.141 0.000 1.275 391 F CB -0.148 38.936 39.000 0.140 0.000 1.008 391 F HN 0.132 nan 8.300 nan 0.000 0.480 392 L N -0.099 121.360 121.223 0.392 0.000 2.093 392 L HA -0.230 4.108 4.340 -0.004 0.000 0.208 392 L C 2.554 179.586 176.870 0.270 0.000 1.085 392 L CA 1.709 56.758 54.840 0.347 0.000 0.755 392 L CB -0.868 41.438 42.059 0.412 0.000 0.904 392 L HN 0.248 nan 8.230 nan 0.000 0.435 393 Q N 0.655 120.647 119.800 0.319 0.000 2.084 393 Q HA -0.275 4.062 4.340 -0.004 0.000 0.202 393 Q C 2.267 178.234 176.000 -0.054 0.000 0.978 393 Q CA 1.781 57.699 55.803 0.191 0.000 0.844 393 Q CB 0.009 28.895 28.738 0.247 0.000 0.898 393 Q HN 0.310 nan 8.270 nan 0.000 0.426 394 K N -1.051 119.237 120.400 -0.188 0.000 2.097 394 K HA -0.166 4.151 4.320 -0.004 0.000 0.206 394 K C 1.487 177.712 176.600 -0.626 0.000 1.049 394 K CA 1.443 57.442 56.287 -0.480 0.000 0.933 394 K CB 0.079 32.157 32.500 -0.704 0.000 0.717 394 K HN 0.442 nan 8.250 nan 0.000 0.442 395 H N -0.941 117.976 119.070 -0.255 0.000 2.740 395 H HA 0.124 4.677 4.556 -0.005 0.000 0.265 395 H C 1.468 176.746 175.328 -0.084 0.000 0.978 395 H CA 0.297 56.205 56.048 -0.234 0.000 1.198 395 H CB 0.672 30.174 29.762 -0.433 0.000 1.467 395 H HN 0.151 nan 8.280 nan 0.000 0.511 396 L N -0.645 120.605 121.223 0.045 0.000 2.590 396 L HA 0.227 4.565 4.340 -0.004 0.000 0.227 396 L C 1.015 177.881 176.870 -0.006 0.000 1.099 396 L CA 0.504 55.386 54.840 0.069 0.000 0.872 396 L CB 0.491 42.642 42.059 0.153 0.000 1.088 396 L HN 0.283 nan 8.230 nan 0.000 0.479 397 G N 1.674 110.427 108.800 -0.078 0.000 2.248 397 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.263 397 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.263 397 G C -0.012 174.696 174.900 -0.320 0.000 1.082 397 G CA -0.229 44.764 45.100 -0.178 0.000 0.863 397 G HN 0.179 nan 8.290 nan 0.000 0.495 398 L N -0.470 120.616 121.223 -0.228 0.000 2.417 398 L HA 0.420 4.757 4.340 -0.004 0.000 0.268 398 L C 0.851 177.460 176.870 -0.435 0.000 1.158 398 L CA -0.647 54.048 54.840 -0.241 0.000 0.819 398 L CB 0.612 42.652 42.059 -0.032 0.000 1.112 398 L HN 0.280 nan 8.230 nan 0.000 0.458 399 H N 1.995 120.992 119.070 -0.123 0.000 2.508 399 H HA 0.330 4.882 4.556 -0.007 0.000 0.224 399 H C -0.474 174.729 175.328 -0.209 0.000 1.723 399 H CA -0.352 55.614 56.048 -0.137 0.000 1.251 399 H CB 0.004 29.710 29.762 -0.092 0.000 1.627 399 H HN 0.295 nan 8.280 nan 0.000 0.543 400 K N 0.392 120.611 120.400 -0.302 0.000 2.197 400 K HA 0.138 4.455 4.320 -0.004 0.000 0.247 400 K C 0.282 176.613 176.600 -0.448 0.000 1.077 400 K CA -0.633 55.342 56.287 -0.520 0.000 0.882 400 K CB 0.923 32.631 32.500 -1.319 0.000 1.396 400 K HN 0.364 nan 8.250 nan 0.000 0.482 401 D N -0.625 119.511 120.400 -0.441 0.000 2.342 401 D HA 0.034 4.671 4.640 -0.004 0.000 0.221 401 D C 0.790 176.953 176.300 -0.228 0.000 1.101 401 D CA 0.099 53.948 54.000 -0.252 0.000 0.837 401 D CB -0.175 40.532 40.800 -0.155 0.000 0.938 401 D HN 0.172 nan 8.370 nan 0.000 0.508 402 F N 1.997 121.877 119.950 -0.115 0.000 2.451 402 F HA -0.030 4.495 4.527 -0.003 0.000 0.299 402 F C 1.794 177.538 175.800 -0.095 0.000 1.101 402 F CA 0.282 58.243 58.000 -0.065 0.000 1.436 402 F CB -0.858 38.291 39.000 0.249 0.000 1.074 402 F HN 0.090 nan 8.300 nan 0.000 0.553 403 D N 1.067 121.480 120.400 0.023 0.000 2.378 403 D HA -0.222 4.416 4.640 -0.004 0.000 0.222 403 D C 1.628 177.873 176.300 -0.091 0.000 0.980 403 D CA 0.784 54.779 54.000 -0.007 0.000 0.907 403 D CB -0.866 39.907 40.800 -0.044 0.000 0.899 403 D HN 0.571 nan 8.370 nan 0.000 0.527 404 Q N -0.474 119.150 119.800 -0.294 0.000 2.364 404 Q HA -0.133 4.205 4.340 -0.004 0.000 0.209 404 Q C 0.711 176.526 176.000 -0.308 0.000 0.977 404 Q CA 0.801 56.360 55.803 -0.406 0.000 0.885 404 Q CB -0.424 27.910 28.738 -0.672 0.000 0.941 404 Q HN 0.360 nan 8.270 nan 0.000 0.464 405 W N 0.935 122.299 121.300 0.106 0.000 3.102 405 W HA 0.242 4.900 4.660 -0.004 0.000 0.401 405 W C 0.158 176.736 176.519 0.097 0.000 1.070 405 W CA -0.932 56.473 57.345 0.099 0.000 1.921 405 W CB 0.293 29.813 29.460 0.101 0.000 1.118 405 W HN 0.193 nan 8.180 nan 0.000 0.647 406 D N 0.624 121.149 120.400 0.209 0.000 2.158 406 D HA -0.188 4.450 4.640 -0.004 0.000 0.197 406 D C 2.258 178.644 176.300 0.143 0.000 0.995 406 D CA 1.835 55.922 54.000 0.145 0.000 0.846 406 D CB -0.486 40.355 40.800 0.067 0.000 0.941 406 D HN 0.176 nan 8.370 nan 0.000 0.456 407 C N -0.153 119.236 119.300 0.148 0.000 2.411 407 C HA -0.046 4.412 4.460 -0.004 0.000 0.279 407 C C 2.709 177.793 174.990 0.158 0.000 1.288 407 C CA -0.015 59.083 59.018 0.135 0.000 1.764 407 C CB -1.550 26.266 27.740 0.126 0.000 1.974 407 C HN 0.255 nan 8.230 nan 0.000 0.498 408 L N 0.661 122.007 121.223 0.204 0.000 2.156 408 L HA -0.014 4.323 4.340 -0.004 0.000 0.208 408 L C 2.818 179.835 176.870 0.246 0.000 1.095 408 L CA 1.335 56.304 54.840 0.214 0.000 0.770 408 L CB -0.548 41.646 42.059 0.224 0.000 0.914 408 L HN 0.306 nan 8.230 nan 0.000 0.439 409 I N -0.139 120.557 120.570 0.209 0.000 2.361 409 I HA -0.223 3.944 4.170 -0.004 0.000 0.251 409 I C 2.007 178.197 176.117 0.122 0.000 1.133 409 I CA 1.041 62.401 61.300 0.101 0.000 1.413 409 I CB -0.207 37.771 38.000 -0.036 0.000 1.073 409 I HN 0.275 nan 8.210 nan 0.000 0.424 410 E N 0.682 120.959 120.200 0.129 0.000 2.489 410 E HA 0.095 4.442 4.350 -0.004 0.000 0.193 410 E C 1.466 178.147 176.600 0.135 0.000 1.057 410 E CA 0.652 57.124 56.400 0.121 0.000 0.866 410 E CB 0.182 29.938 29.700 0.095 0.000 0.916 410 E HN 0.506 nan 8.360 nan 0.000 0.500 411 G N 2.603 111.499 108.800 0.160 0.000 2.160 411 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.244 411 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.244 411 G C -0.156 174.810 174.900 0.110 0.000 1.022 411 G CA 0.336 45.521 45.100 0.141 0.000 0.741 411 G HN 0.267 nan 8.290 nan 0.000 0.508 412 D N 0.878 121.345 120.400 0.110 0.000 2.563 412 D HA 0.477 5.115 4.640 -0.004 0.000 0.222 412 D C -0.161 176.194 176.300 0.093 0.000 1.145 412 D CA 0.077 54.133 54.000 0.092 0.000 1.001 412 D CB 0.049 40.902 40.800 0.088 0.000 1.049 412 D HN 0.296 nan 8.370 nan 0.000 0.515 413 D N 1.416 121.865 120.400 0.082 0.000 2.706 413 D HA -0.052 4.586 4.640 -0.004 0.000 0.227 413 D C 0.705 177.042 176.300 0.061 0.000 1.233 413 D CA -0.274 53.771 54.000 0.075 0.000 0.768 413 D CB 1.178 42.027 40.800 0.082 0.000 1.490 413 D HN 0.363 nan 8.370 nan 0.000 0.458 414 E N 1.511 121.742 120.200 0.052 0.000 2.265 414 E HA -0.146 4.201 4.350 -0.004 0.000 0.196 414 E C 0.290 176.914 176.600 0.040 0.000 0.996 414 E CA 1.233 57.659 56.400 0.043 0.000 0.832 414 E CB -0.210 29.513 29.700 0.039 0.000 0.756 414 E HN 0.301 nan 8.360 nan 0.000 0.491 415 N N 0.029 118.754 118.700 0.041 0.000 2.270 415 N HA 0.228 4.966 4.740 -0.004 0.000 0.198 415 N C -0.711 174.822 175.510 0.038 0.000 1.117 415 N CA -0.211 52.860 53.050 0.035 0.000 0.845 415 N CB 0.500 39.002 38.487 0.026 0.000 0.980 415 N HN 0.073 nan 8.380 nan 0.000 0.486 416 L N 0.815 122.068 121.223 0.051 0.000 2.333 416 L HA 0.577 4.914 4.340 -0.004 0.000 0.269 416 L C -0.584 176.322 176.870 0.059 0.000 1.010 416 L CA -0.943 53.935 54.840 0.063 0.000 0.818 416 L CB 2.239 44.351 42.059 0.089 0.000 1.306 416 L HN -0.086 nan 8.230 nan 0.000 0.430 417 I N 2.548 123.154 120.570 0.060 0.000 2.378 417 I HA 0.331 4.499 4.170 -0.004 0.000 0.291 417 I C -2.295 173.869 176.117 0.079 0.000 0.992 417 I CA -2.092 59.240 61.300 0.054 0.000 1.154 417 I CB 1.977 39.996 38.000 0.031 0.000 1.315 417 I HN 0.232 nan 8.210 nan 0.000 0.448 418 P HA 0.144 nan 4.420 nan 0.000 0.267 418 P C 0.632 177.984 177.300 0.087 0.000 1.205 418 P CA 0.681 63.841 63.100 0.101 0.000 0.765 418 P CB 0.728 32.479 31.700 0.085 0.000 0.828 419 G N 2.370 111.240 108.800 0.117 0.000 2.536 419 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.280 419 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.280 419 G C -0.215 174.713 174.900 0.046 0.000 1.152 419 G CA 0.447 45.596 45.100 0.082 0.000 0.970 419 G HN 0.784 nan 8.290 nan 0.000 0.549 420 T N -0.248 114.304 114.554 -0.003 0.000 2.864 420 T HA 0.543 4.891 4.350 -0.004 0.000 0.299 420 T C 1.060 175.741 174.700 -0.031 0.000 1.166 420 T CA 0.629 62.716 62.100 -0.021 0.000 1.007 420 T CB 1.388 70.223 68.868 -0.055 0.000 1.219 420 T HN 1.178 nan 8.240 nan 0.000 0.506 421 N N 2.157 120.835 118.700 -0.036 0.000 2.422 421 N HA 0.079 4.816 4.740 -0.004 0.000 0.181 421 N C 0.589 176.073 175.510 -0.044 0.000 1.080 421 N CA 0.102 53.130 53.050 -0.037 0.000 0.893 421 N CB -0.198 38.265 38.487 -0.039 0.000 0.973 421 N HN 0.460 nan 8.380 nan 0.000 0.456 422 I N 1.667 122.203 120.570 -0.056 0.000 2.575 422 I HA 0.058 4.226 4.170 -0.004 0.000 0.285 422 I C 0.634 176.710 176.117 -0.070 0.000 1.085 422 I CA -0.100 61.164 61.300 -0.060 0.000 1.403 422 I CB 0.849 38.805 38.000 -0.073 0.000 1.409 422 I HN -0.001 nan 8.210 nan 0.000 0.557 423 N N 2.027 120.691 118.700 -0.061 0.000 2.428 423 N HA -0.094 4.644 4.740 -0.004 0.000 0.181 423 N C 0.806 176.269 175.510 -0.079 0.000 1.028 423 N CA 0.660 53.671 53.050 -0.065 0.000 0.877 423 N CB -0.259 38.199 38.487 -0.048 0.000 1.064 423 N HN 0.733 nan 8.380 nan 0.000 0.434 424 T N 0.630 115.140 114.554 -0.074 0.000 2.595 424 T HA -0.227 4.121 4.350 -0.004 0.000 0.454 424 T C 0.085 174.727 174.700 -0.097 0.000 0.778 424 T CA 0.727 62.776 62.100 -0.084 0.000 3.575 424 T CB -1.322 67.484 68.868 -0.104 0.000 0.956 424 T HN 0.193 nan 8.240 nan 0.000 0.304 425 T N 0.000 114.506 114.554 -0.079 0.000 3.816 425 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 425 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 425 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658