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 2ghp_1_E DATA FIRST_RESID 41 DATA SEQUENCE TTVLVKNLPK SYNQNKVYKY FKHCGPIIHV DVADSLKKNF RFARIEFARY DATA SEQUENCE DGALAAITKT HKVVGQNEII VSHLTECTLW XTNFPPSYTQ RNIRDLLQDI DATA SEQUENCE NVVALSIRLP XXXXXXXRRF AYIDVTSKED ARYCVEKLNG LKIEGYTLVT DATA SEQUENCE KVSNPLXXXX XXXXXTLEGR EIXIRNLSTE LLDENLLRES FEGFGSIEKI DATA SEQUENCE NIPAGQKXXX FNNCCAFXVF ENKDSAERAL QXNRSLLGNR EISVSLADKK DATA SEQUENCE P 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.873 174.700 0.289 0.000 1.109 41 T CA 0.000 62.286 62.100 0.310 0.000 1.349 41 T CB 0.000 69.003 68.868 0.225 0.000 0.612 42 T N 1.603 116.305 114.554 0.247 0.000 2.856 42 T HA 0.801 5.151 4.350 0.000 0.000 0.283 42 T C -1.130 173.683 174.700 0.188 0.000 1.008 42 T CA -0.501 61.716 62.100 0.195 0.000 0.997 42 T CB 2.181 71.128 68.868 0.131 0.000 0.992 42 T HN 0.141 nan 8.240 nan 0.000 0.454 43 V N 3.079 123.077 119.914 0.140 0.000 2.823 43 V HA 0.572 4.692 4.120 0.000 0.000 0.312 43 V C -0.982 175.141 176.094 0.047 0.000 1.072 43 V CA -0.970 61.386 62.300 0.093 0.000 0.937 43 V CB 2.256 34.147 31.823 0.114 0.000 1.013 43 V HN 0.707 nan 8.190 nan 0.000 0.430 44 L N 5.377 126.630 121.223 0.049 0.000 2.298 44 L HA 0.651 4.991 4.340 0.000 0.000 0.284 44 L C -1.136 175.784 176.870 0.084 0.000 1.013 44 L CA -0.387 54.501 54.840 0.079 0.000 0.824 44 L CB 1.734 43.853 42.059 0.100 0.000 1.221 44 L HN 0.453 nan 8.230 nan 0.000 0.418 45 V N 5.460 125.436 119.914 0.104 0.000 2.435 45 V HA 0.441 4.561 4.120 0.000 0.000 0.290 45 V C -0.037 176.151 176.094 0.156 0.000 1.030 45 V CA -0.694 61.668 62.300 0.103 0.000 0.881 45 V CB 1.756 33.634 31.823 0.092 0.000 0.983 45 V HN 0.690 nan 8.190 nan 0.000 0.445 46 K N 3.759 124.189 120.400 0.050 0.000 2.259 46 K HA 0.480 4.800 4.320 0.000 0.000 0.249 46 K C 0.365 176.773 176.600 -0.320 0.000 0.942 46 K CA -0.555 55.658 56.287 -0.123 0.000 0.816 46 K CB 0.942 33.421 32.500 -0.035 0.000 1.155 46 K HN 0.610 nan 8.250 nan 0.000 0.428 47 N N 1.774 120.128 118.700 -0.576 0.000 2.818 47 N HA -0.164 4.576 4.740 0.000 0.000 0.250 47 N C -1.221 174.111 175.510 -0.296 0.000 1.108 47 N CA 0.534 53.174 53.050 -0.685 0.000 0.745 47 N CB -1.361 36.706 38.487 -0.699 0.000 1.104 47 N HN 0.554 nan 8.380 nan 0.000 0.557 48 L N 0.596 121.722 121.223 -0.160 0.000 2.483 48 L HA 0.231 4.571 4.340 0.000 0.000 0.276 48 L C -1.312 175.454 176.870 -0.173 0.000 1.213 48 L CA -1.132 53.579 54.840 -0.215 0.000 0.843 48 L CB 0.019 42.013 42.059 -0.108 0.000 1.107 48 L HN 0.101 nan 8.230 nan 0.000 0.487 49 P HA -0.003 nan 4.420 nan 0.000 0.269 49 P C -0.366 176.937 177.300 0.004 0.000 1.209 49 P CA -0.297 62.716 63.100 -0.145 0.000 0.776 49 P CB 0.410 31.991 31.700 -0.199 0.000 0.876 50 K N 0.424 120.852 120.400 0.046 0.000 2.280 50 K HA -0.096 4.224 4.320 0.000 0.000 0.202 50 K C 1.479 178.135 176.600 0.093 0.000 1.047 50 K CA 1.682 58.006 56.287 0.061 0.000 0.942 50 K CB -0.778 31.741 32.500 0.032 0.000 0.739 50 K HN 0.373 nan 8.250 nan 0.000 0.457 51 S N -0.381 115.395 115.700 0.126 0.000 2.607 51 S HA -0.015 4.455 4.470 0.000 0.000 0.224 51 S C 0.027 174.764 174.600 0.229 0.000 0.969 51 S CA -0.446 57.843 58.200 0.148 0.000 0.927 51 S CB -0.449 62.830 63.200 0.131 0.000 0.772 51 S HN 0.188 nan 8.310 nan 0.000 0.533 52 Y N 3.439 123.756 120.300 0.028 0.000 2.465 52 Y HA 0.330 4.880 4.550 0.000 0.000 0.331 52 Y C 0.859 176.790 175.900 0.052 0.000 1.102 52 Y CA -1.386 56.739 58.100 0.042 0.000 1.358 52 Y CB 0.108 38.595 38.460 0.045 0.000 1.213 52 Y HN 0.278 nan 8.280 nan 0.000 0.525 53 N N 1.995 120.704 118.700 0.015 0.000 2.482 53 N HA 0.049 4.789 4.740 0.000 0.000 0.279 53 N C 0.738 176.271 175.510 0.039 0.000 1.182 53 N CA -0.391 52.665 53.050 0.010 0.000 0.969 53 N CB 1.130 39.585 38.487 -0.053 0.000 1.201 53 N HN 0.719 nan 8.380 nan 0.000 0.523 54 Q N 0.651 120.481 119.800 0.050 0.000 2.226 54 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 54 Q C 1.207 177.253 176.000 0.078 0.000 0.975 54 Q CA 1.409 57.256 55.803 0.073 0.000 0.866 54 Q CB -0.236 28.530 28.738 0.048 0.000 0.915 54 Q HN 0.540 nan 8.270 nan 0.000 0.440 55 N N 1.466 120.180 118.700 0.024 0.000 2.039 55 N HA -0.180 4.560 4.740 0.000 0.000 0.193 55 N C 1.474 177.015 175.510 0.052 0.000 1.044 55 N CA 1.795 54.861 53.050 0.028 0.000 0.847 55 N CB -0.028 38.449 38.487 -0.017 0.000 1.030 55 N HN 0.206 nan 8.380 nan 0.000 0.422 56 K N -0.568 119.774 120.400 -0.096 0.000 2.147 56 K HA -0.015 4.305 4.320 0.000 0.000 0.205 56 K C 1.844 178.379 176.600 -0.109 0.000 1.049 56 K CA 0.791 56.913 56.287 -0.275 0.000 0.936 56 K CB -0.010 31.990 32.500 -0.834 0.000 0.722 56 K HN 0.035 nan 8.250 nan 0.000 0.446 57 V N 0.293 120.253 119.914 0.078 0.000 2.307 57 V HA -0.257 3.864 4.120 0.000 0.000 0.245 57 V C 1.901 178.268 176.094 0.456 0.000 1.045 57 V CA 1.635 64.170 62.300 0.391 0.000 1.024 57 V CB -0.517 31.525 31.823 0.366 0.000 0.651 57 V HN 0.308 nan 8.190 nan 0.000 0.449 58 Y N 1.337 121.748 120.300 0.186 0.000 2.165 58 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 58 Y C 2.478 178.481 175.900 0.172 0.000 1.155 58 Y CA 2.164 60.352 58.100 0.147 0.000 1.164 58 Y CB -0.159 38.332 38.460 0.052 0.000 0.978 58 Y HN 0.146 nan 8.280 nan 0.000 0.513 59 K N -1.178 119.334 120.400 0.188 0.000 2.097 59 K HA -0.195 4.125 4.320 0.000 0.000 0.205 59 K C 1.944 178.597 176.600 0.089 0.000 1.050 59 K CA 1.497 57.833 56.287 0.081 0.000 0.938 59 K CB -0.601 31.973 32.500 0.124 0.000 0.718 59 K HN 0.436 nan 8.250 nan 0.000 0.442 60 Y N -0.490 119.839 120.300 0.048 0.000 2.224 60 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 60 Y C 1.165 176.941 175.900 -0.205 0.000 1.146 60 Y CA 1.555 59.610 58.100 -0.075 0.000 1.182 60 Y CB 0.107 38.508 38.460 -0.098 0.000 0.983 60 Y HN -0.027 nan 8.280 nan 0.000 0.524 61 F N 0.041 120.046 119.950 0.092 0.000 2.721 61 F HA 0.126 4.653 4.527 0.000 0.000 0.301 61 F C 1.999 177.795 175.800 -0.006 0.000 1.096 61 F CA 0.253 58.298 58.000 0.076 0.000 1.308 61 F CB -0.130 39.022 39.000 0.253 0.000 1.086 61 F HN -0.032 nan 8.300 nan 0.000 0.587 62 K N -0.339 120.010 120.400 -0.086 0.000 2.281 62 K HA -0.195 4.125 4.320 0.000 0.000 0.203 62 K C 1.146 177.598 176.600 -0.246 0.000 1.046 62 K CA 1.818 57.906 56.287 -0.331 0.000 0.938 62 K CB -0.606 31.504 32.500 -0.649 0.000 0.737 62 K HN 0.331 nan 8.250 nan 0.000 0.458 63 H N -0.298 118.730 119.070 -0.071 0.000 2.547 63 H HA 0.102 4.658 4.556 0.000 0.000 0.266 63 H C 1.299 176.599 175.328 -0.046 0.000 0.988 63 H CA 0.617 56.623 56.048 -0.069 0.000 1.147 63 H CB 0.129 29.822 29.762 -0.116 0.000 1.365 63 H HN 0.364 nan 8.280 nan 0.000 0.589 64 C N 0.125 119.476 119.300 0.086 0.000 2.495 64 C HA 0.368 4.828 4.460 0.000 0.000 0.275 64 C C 1.639 176.588 174.990 -0.068 0.000 1.392 64 C CA 0.576 59.584 59.018 -0.017 0.000 1.766 64 C CB -0.349 27.351 27.740 -0.066 0.000 1.933 64 C HN 0.736 nan 8.230 nan 0.000 0.519 65 G N -0.275 108.568 108.800 0.071 0.000 2.352 65 G HA2 0.304 4.264 3.960 0.000 0.000 0.302 65 G HA3 0.304 4.264 3.960 0.000 0.000 0.302 65 G C -3.431 171.605 174.900 0.226 0.000 1.370 65 G CA -0.970 44.190 45.100 0.099 0.000 0.918 65 G HN -0.129 nan 8.290 nan 0.000 0.610 66 P HA 0.499 nan 4.420 nan 0.000 0.268 66 P C -0.301 177.111 177.300 0.186 0.000 1.205 66 P CA -0.041 63.144 63.100 0.140 0.000 0.771 66 P CB 0.642 32.399 31.700 0.096 0.000 0.858 67 I N 3.066 123.684 120.570 0.079 0.000 2.474 67 I HA 0.295 4.465 4.170 0.000 0.000 0.294 67 I C 1.345 177.439 176.117 -0.038 0.000 1.005 67 I CA -0.500 60.759 61.300 -0.068 0.000 1.113 67 I CB 1.828 39.762 38.000 -0.111 0.000 1.289 67 I HN 0.309 nan 8.210 nan 0.000 0.436 68 I N 3.304 123.812 120.570 -0.105 0.000 2.628 68 I HA 0.070 4.240 4.170 0.000 0.000 0.255 68 I C 0.216 176.096 176.117 -0.396 0.000 1.119 68 I CA 0.405 61.581 61.300 -0.207 0.000 1.448 68 I CB 0.196 38.102 38.000 -0.155 0.000 1.133 68 I HN 0.552 nan 8.210 nan 0.000 0.438 69 H N -1.123 117.916 119.070 -0.052 0.000 2.930 69 H HA 0.560 5.116 4.556 0.000 0.000 0.371 69 H C -1.275 174.017 175.328 -0.061 0.000 1.169 69 H CA -0.606 55.415 56.048 -0.045 0.000 1.157 69 H CB 2.596 32.341 29.762 -0.030 0.000 1.789 69 H HN -0.312 nan 8.280 nan 0.000 0.547 70 V N 3.113 123.098 119.914 0.118 0.000 2.531 70 V HA 0.273 4.393 4.120 0.000 0.000 0.301 70 V C -0.770 175.361 176.094 0.061 0.000 1.034 70 V CA -0.725 61.615 62.300 0.065 0.000 0.865 70 V CB 1.753 33.627 31.823 0.084 0.000 0.995 70 V HN 0.779 nan 8.190 nan 0.000 0.424 71 D N 2.951 123.380 120.400 0.047 0.000 2.481 71 D HA 0.636 5.276 4.640 0.000 0.000 0.244 71 D C -1.138 175.204 176.300 0.069 0.000 1.057 71 D CA -0.271 53.754 54.000 0.042 0.000 0.848 71 D CB 3.197 44.008 40.800 0.019 0.000 1.388 71 D HN 0.252 nan 8.370 nan 0.000 0.475 72 V N 0.927 120.887 119.914 0.076 0.000 2.656 72 V HA 0.766 4.886 4.120 0.000 0.000 0.307 72 V C -0.629 175.524 176.094 0.098 0.000 1.051 72 V CA -0.427 61.939 62.300 0.109 0.000 0.893 72 V CB 1.819 33.710 31.823 0.112 0.000 0.999 72 V HN 0.763 nan 8.190 nan 0.000 0.426 73 A N 3.156 126.060 122.820 0.139 0.000 2.486 73 A HA 0.729 5.049 4.320 0.000 0.000 0.300 73 A C -1.124 176.547 177.584 0.145 0.000 1.048 73 A CA -0.714 51.392 52.037 0.116 0.000 0.696 73 A CB 1.328 20.382 19.000 0.089 0.000 1.278 73 A HN 0.699 nan 8.150 nan 0.000 0.405 74 D N 1.895 122.334 120.400 0.064 0.000 2.382 74 D HA 0.339 4.979 4.640 0.000 0.000 0.245 74 D C 1.123 177.410 176.300 -0.022 0.000 1.120 74 D CA 0.650 54.646 54.000 -0.008 0.000 0.890 74 D CB 1.384 42.161 40.800 -0.038 0.000 1.201 74 D HN 0.647 nan 8.370 nan 0.000 0.433 75 S N 1.846 117.373 115.700 -0.288 0.000 2.580 75 S HA -0.038 4.432 4.470 0.000 0.000 0.266 75 S C 1.482 175.947 174.600 -0.225 0.000 1.354 75 S CA -0.662 57.254 58.200 -0.473 0.000 1.008 75 S CB 0.624 62.792 63.200 -1.719 0.000 0.898 75 S HN 0.296 nan 8.310 nan 0.000 0.555 76 L N 1.821 122.972 121.223 -0.119 0.000 1.997 76 L HA -0.081 4.259 4.340 0.000 0.000 0.216 76 L C 2.334 179.161 176.870 -0.073 0.000 1.074 76 L CA 2.038 56.843 54.840 -0.057 0.000 0.763 76 L CB -1.341 40.712 42.059 -0.009 0.000 0.890 76 L HN 0.807 nan 8.230 nan 0.000 0.434 77 K N -0.908 119.436 120.400 -0.094 0.000 2.458 77 K HA 0.019 4.339 4.320 0.000 0.000 0.194 77 K C 0.547 177.092 176.600 -0.091 0.000 1.024 77 K CA -0.071 56.177 56.287 -0.065 0.000 1.108 77 K CB 0.145 32.627 32.500 -0.030 0.000 0.846 77 K HN 0.118 nan 8.250 nan 0.000 0.518 78 K N 0.112 120.421 120.400 -0.152 0.000 3.274 78 K HA -0.209 4.111 4.320 0.000 0.000 0.300 78 K C -0.028 176.498 176.600 -0.124 0.000 1.230 78 K CA 1.111 57.313 56.287 -0.141 0.000 0.884 78 K CB -1.392 31.065 32.500 -0.072 0.000 1.242 78 K HN 0.427 nan 8.250 nan 0.000 0.467 79 N N 0.270 118.887 118.700 -0.137 0.000 2.322 79 N HA 0.147 4.887 4.740 0.000 0.000 0.194 79 N C 0.144 175.709 175.510 0.093 0.000 1.126 79 N CA 0.286 53.330 53.050 -0.011 0.000 0.845 79 N CB 0.048 38.569 38.487 0.057 0.000 0.976 79 N HN 0.353 nan 8.380 nan 0.000 0.475 80 F N -2.986 116.914 119.950 -0.082 0.000 2.877 80 F HA 0.600 5.127 4.527 0.000 0.000 0.319 80 F C -1.000 174.719 175.800 -0.135 0.000 1.174 80 F CA -1.622 56.298 58.000 -0.133 0.000 0.903 80 F CB 1.062 39.938 39.000 -0.207 0.000 1.357 80 F HN -0.354 nan 8.300 nan 0.000 0.472 81 R N 0.515 121.090 120.500 0.125 0.000 2.711 81 R HA 0.662 5.002 4.340 0.000 0.000 0.284 81 R C -1.872 174.473 176.300 0.075 0.000 0.968 81 R CA -0.796 55.339 56.100 0.058 0.000 0.924 81 R CB 1.904 32.267 30.300 0.105 0.000 1.162 81 R HN 0.564 nan 8.270 nan 0.000 0.465 82 F N 0.809 120.860 119.950 0.168 0.000 2.399 82 F HA 0.621 5.148 4.527 0.000 0.000 0.328 82 F C 0.460 176.322 175.800 0.104 0.000 1.084 82 F CA -0.349 57.743 58.000 0.154 0.000 1.053 82 F CB 1.831 40.901 39.000 0.116 0.000 1.209 82 F HN 0.454 nan 8.300 nan 0.000 0.502 83 A N 2.894 125.887 122.820 0.289 0.000 2.386 83 A HA 0.726 5.046 4.320 0.000 0.000 0.311 83 A C -0.934 176.719 177.584 0.115 0.000 1.068 83 A CA -0.862 51.278 52.037 0.172 0.000 0.743 83 A CB 1.432 20.514 19.000 0.136 0.000 1.258 83 A HN 0.790 nan 8.150 nan 0.000 0.429 84 R N 2.602 123.143 120.500 0.068 0.000 2.265 84 R HA 0.620 4.960 4.340 0.000 0.000 0.328 84 R C -1.462 174.827 176.300 -0.017 0.000 0.969 84 R CA -0.313 55.804 56.100 0.029 0.000 0.832 84 R CB 0.381 30.698 30.300 0.030 0.000 1.139 84 R HN 0.699 nan 8.270 nan 0.000 0.457 85 I N 2.866 123.389 120.570 -0.079 0.000 2.404 85 I HA 0.282 4.452 4.170 0.000 0.000 0.293 85 I C -0.160 175.856 176.117 -0.168 0.000 0.992 85 I CA -0.607 60.572 61.300 -0.202 0.000 1.149 85 I CB 2.014 39.753 38.000 -0.435 0.000 1.315 85 I HN 0.530 nan 8.210 nan 0.000 0.446 86 E N 6.001 126.093 120.200 -0.179 0.000 2.141 86 E HA 0.399 4.749 4.350 0.000 0.000 0.259 86 E C -1.431 175.084 176.600 -0.141 0.000 0.883 86 E CA -0.621 55.748 56.400 -0.051 0.000 0.744 86 E CB 1.007 30.750 29.700 0.072 0.000 1.150 86 E HN 0.315 nan 8.360 nan 0.000 0.420 87 F N 1.668 121.652 119.950 0.055 0.000 2.375 87 F HA 0.296 4.823 4.527 0.000 0.000 0.333 87 F C 1.371 177.207 175.800 0.059 0.000 1.104 87 F CA -0.102 57.926 58.000 0.048 0.000 1.149 87 F CB 1.357 40.378 39.000 0.035 0.000 1.190 87 F HN 0.637 nan 8.300 nan 0.000 0.533 88 A N 3.021 125.992 122.820 0.252 0.000 1.930 88 A HA 0.040 4.360 4.320 0.000 0.000 0.217 88 A C 0.891 178.571 177.584 0.160 0.000 1.175 88 A CA 1.041 53.171 52.037 0.155 0.000 0.627 88 A CB -0.166 18.901 19.000 0.112 0.000 0.815 88 A HN 0.738 nan 8.150 nan 0.000 0.443 89 R N -3.264 117.345 120.500 0.181 0.000 2.750 89 R HA 0.436 4.776 4.340 0.000 0.000 0.281 89 R C 0.375 176.777 176.300 0.169 0.000 0.972 89 R CA -0.655 55.536 56.100 0.153 0.000 0.912 89 R CB 0.769 31.130 30.300 0.102 0.000 1.187 89 R HN 0.270 nan 8.270 nan 0.000 0.464 90 Y N 2.328 122.661 120.300 0.055 0.000 2.151 90 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 90 Y C 1.584 177.487 175.900 0.005 0.000 1.166 90 Y CA 2.499 60.629 58.100 0.049 0.000 1.163 90 Y CB -0.012 38.476 38.460 0.045 0.000 0.974 90 Y HN 0.763 nan 8.280 nan 0.000 0.511 91 D N -1.182 119.109 120.400 -0.182 0.000 2.310 91 D HA -0.059 4.581 4.640 0.000 0.000 0.212 91 D C 2.261 178.375 176.300 -0.310 0.000 0.965 91 D CA 1.050 54.868 54.000 -0.302 0.000 0.879 91 D CB -1.214 39.501 40.800 -0.142 0.000 0.921 91 D HN 0.441 nan 8.370 nan 0.000 0.510 92 G N 0.948 109.578 108.800 -0.283 0.000 2.414 92 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 92 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 92 G C 1.803 176.040 174.900 -1.106 0.000 1.188 92 G CA 1.515 46.285 45.100 -0.551 0.000 0.783 92 G HN 0.473 nan 8.290 nan 0.000 0.537 93 A N 0.635 123.008 122.820 -0.745 0.000 1.883 93 A HA 0.008 4.328 4.320 0.000 0.000 0.217 93 A C 2.374 179.716 177.584 -0.403 0.000 1.186 93 A CA 1.462 53.217 52.037 -0.470 0.000 0.624 93 A CB -0.606 18.401 19.000 0.011 0.000 0.822 93 A HN 0.315 nan 8.150 nan 0.000 0.444 94 L N -0.609 120.364 121.223 -0.415 0.000 2.081 94 L HA -0.243 4.097 4.340 0.000 0.000 0.212 94 L C 2.822 179.528 176.870 -0.273 0.000 1.080 94 L CA 2.263 56.883 54.840 -0.367 0.000 0.754 94 L CB -1.170 40.580 42.059 -0.516 0.000 0.893 94 L HN 0.477 nan 8.230 nan 0.000 0.433 95 A N -0.895 121.741 122.820 -0.306 0.000 1.968 95 A HA -0.040 4.280 4.320 0.000 0.000 0.217 95 A C 2.433 179.935 177.584 -0.137 0.000 1.169 95 A CA 1.368 53.278 52.037 -0.212 0.000 0.638 95 A CB -0.471 18.396 19.000 -0.222 0.000 0.812 95 A HN 0.475 nan 8.150 nan 0.000 0.446 96 A N -0.014 122.700 122.820 -0.177 0.000 1.930 96 A HA -0.008 4.312 4.320 0.000 0.000 0.217 96 A C 2.024 179.668 177.584 0.099 0.000 1.175 96 A CA 1.322 53.418 52.037 0.098 0.000 0.627 96 A CB -0.555 18.508 19.000 0.105 0.000 0.815 96 A HN 0.473 nan 8.150 nan 0.000 0.443 97 I N 0.606 121.141 120.570 -0.058 0.000 2.361 97 I HA -0.221 3.949 4.170 0.000 0.000 0.251 97 I C 2.655 178.760 176.117 -0.019 0.000 1.133 97 I CA 1.690 62.947 61.300 -0.072 0.000 1.413 97 I CB -0.411 37.471 38.000 -0.196 0.000 1.073 97 I HN 0.526 nan 8.210 nan 0.000 0.424 98 T N -1.704 112.838 114.554 -0.020 0.000 3.051 98 T HA -0.092 4.258 4.350 0.000 0.000 0.269 98 T C 1.596 176.317 174.700 0.035 0.000 1.127 98 T CA 0.639 62.740 62.100 0.001 0.000 1.107 98 T CB -0.199 68.656 68.868 -0.021 0.000 0.898 98 T HN 0.214 nan 8.240 nan 0.000 0.517 99 K N 1.174 121.622 120.400 0.079 0.000 2.486 99 K HA 0.101 4.421 4.320 0.000 0.000 0.194 99 K C 1.187 177.850 176.600 0.105 0.000 1.033 99 K CA 0.122 56.483 56.287 0.123 0.000 1.004 99 K CB -0.452 32.189 32.500 0.235 0.000 0.798 99 K HN 0.393 nan 8.250 nan 0.000 0.495 100 T N 0.993 115.572 114.554 0.042 0.000 2.934 100 T HA -0.085 4.265 4.350 0.000 0.000 0.306 100 T C 0.426 175.078 174.700 -0.080 0.000 1.042 100 T CA 0.542 62.582 62.100 -0.100 0.000 1.145 100 T CB 0.010 68.749 68.868 -0.215 0.000 0.982 100 T HN 0.471 nan 8.240 nan 0.000 0.544 101 H N 0.100 119.176 119.070 0.010 0.000 3.642 101 H HA -0.112 4.444 4.556 0.000 0.000 0.185 101 H C 0.514 175.833 175.328 -0.015 0.000 0.992 101 H CA 0.996 57.035 56.048 -0.014 0.000 1.216 101 H CB -1.061 28.694 29.762 -0.012 0.000 1.055 101 H HN 0.580 nan 8.280 nan 0.000 0.351 102 K N 1.660 122.111 120.400 0.084 0.000 2.469 102 K HA 0.246 4.566 4.320 0.000 0.000 0.274 102 K C 0.600 177.195 176.600 -0.009 0.000 0.983 102 K CA -0.025 56.295 56.287 0.055 0.000 0.974 102 K CB 1.114 33.675 32.500 0.102 0.000 0.913 102 K HN -0.089 nan 8.250 nan 0.000 0.493 103 V N 3.580 123.483 119.914 -0.018 0.000 2.461 103 V HA 0.127 4.247 4.120 0.000 0.000 0.275 103 V C 0.021 176.048 176.094 -0.111 0.000 1.047 103 V CA -0.572 61.688 62.300 -0.065 0.000 0.955 103 V CB 1.434 33.232 31.823 -0.042 0.000 0.988 103 V HN 0.366 nan 8.190 nan 0.000 0.471 104 V N 5.321 125.111 119.914 -0.207 0.000 2.444 104 V HA 0.773 4.894 4.120 0.000 0.000 0.294 104 V C 0.970 176.917 176.094 -0.246 0.000 1.022 104 V CA 0.553 62.672 62.300 -0.302 0.000 0.850 104 V CB 0.579 32.059 31.823 -0.572 0.000 0.992 104 V HN 1.145 nan 8.190 nan 0.000 0.426 105 G N 4.726 113.443 108.800 -0.139 0.000 2.677 105 G HA2 -0.315 3.645 3.960 0.000 0.000 0.321 105 G HA3 -0.315 3.645 3.960 0.000 0.000 0.321 105 G C 0.513 175.369 174.900 -0.073 0.000 1.181 105 G CA 0.908 45.959 45.100 -0.082 0.000 0.965 105 G HN 0.644 nan 8.290 nan 0.000 0.548 106 Q N 1.092 120.841 119.800 -0.085 0.000 2.135 106 Q HA 0.246 4.586 4.340 0.000 0.000 0.222 106 Q C -0.484 175.463 176.000 -0.089 0.000 0.808 106 Q CA -0.196 55.567 55.803 -0.067 0.000 1.049 106 Q CB 0.647 29.359 28.738 -0.044 0.000 1.168 106 Q HN 0.465 nan 8.270 nan 0.000 0.483 107 N N 1.470 120.093 118.700 -0.130 0.000 2.342 107 N HA 0.107 4.847 4.740 0.000 0.000 0.293 107 N C -1.112 174.307 175.510 -0.152 0.000 1.026 107 N CA -0.399 52.559 53.050 -0.153 0.000 0.857 107 N CB 1.543 39.910 38.487 -0.200 0.000 1.256 107 N HN 0.088 nan 8.380 nan 0.000 0.484 108 E N 2.983 123.106 120.200 -0.128 0.000 2.070 108 E HA 0.156 4.506 4.350 0.000 0.000 0.282 108 E C -0.211 176.308 176.600 -0.134 0.000 1.104 108 E CA -0.483 55.862 56.400 -0.092 0.000 0.876 108 E CB 0.163 29.840 29.700 -0.039 0.000 1.055 108 E HN 0.586 nan 8.360 nan 0.000 0.401 109 I N 1.588 122.078 120.570 -0.134 0.000 2.662 109 I HA 0.386 4.556 4.170 0.000 0.000 0.291 109 I C -0.484 175.543 176.117 -0.150 0.000 1.046 109 I CA -0.739 60.471 61.300 -0.150 0.000 1.361 109 I CB 0.870 38.798 38.000 -0.120 0.000 1.429 109 I HN 0.337 nan 8.210 nan 0.000 0.558 110 I N 5.147 125.623 120.570 -0.156 0.000 2.433 110 I HA 0.463 4.633 4.170 0.000 0.000 0.292 110 I C -0.552 175.520 176.117 -0.076 0.000 1.001 110 I CA -0.561 60.626 61.300 -0.188 0.000 1.119 110 I CB 1.955 39.847 38.000 -0.180 0.000 1.289 110 I HN 0.366 nan 8.210 nan 0.000 0.438 111 V N 5.032 124.901 119.914 -0.075 0.000 2.540 111 V HA 0.810 4.930 4.120 0.000 0.000 0.302 111 V C -0.340 175.726 176.094 -0.047 0.000 1.035 111 V CA -0.385 61.911 62.300 -0.007 0.000 0.873 111 V CB 1.775 33.644 31.823 0.075 0.000 0.992 111 V HN 0.881 nan 8.190 nan 0.000 0.428 112 S N 2.404 118.084 115.700 -0.035 0.000 2.656 112 S HA 0.534 5.004 4.470 0.000 0.000 0.273 112 S C -1.034 173.540 174.600 -0.044 0.000 1.168 112 S CA -0.977 57.191 58.200 -0.053 0.000 0.817 112 S CB 1.540 64.752 63.200 0.021 0.000 1.146 112 S HN 0.655 nan 8.310 nan 0.000 0.475 113 H N 0.880 119.990 119.070 0.066 0.000 2.975 113 H HA 0.220 4.776 4.556 0.000 0.000 0.303 113 H C -0.345 175.026 175.328 0.072 0.000 1.023 113 H CA -0.065 56.032 56.048 0.081 0.000 1.473 113 H CB 0.661 30.477 29.762 0.090 0.000 1.498 113 H HN 0.485 nan 8.280 nan 0.000 0.549 114 L N 4.631 125.964 121.223 0.183 0.000 2.433 114 L HA 0.104 4.444 4.340 0.000 0.000 0.284 114 L C 0.405 177.349 176.870 0.124 0.000 1.120 114 L CA 0.391 55.307 54.840 0.126 0.000 0.879 114 L CB 0.232 42.349 42.059 0.097 0.000 1.232 114 L HN 0.530 nan 8.230 nan 0.000 0.454 115 T N 2.831 117.448 114.554 0.106 0.000 2.893 115 T HA 0.355 4.705 4.350 0.000 0.000 0.293 115 T C 0.081 174.818 174.700 0.061 0.000 1.027 115 T CA -0.297 61.852 62.100 0.082 0.000 0.988 115 T CB 0.871 69.784 68.868 0.075 0.000 1.043 115 T HN 0.717 nan 8.240 nan 0.000 0.461 116 E N 1.689 121.922 120.200 0.054 0.000 2.494 116 E HA -0.195 4.155 4.350 0.000 0.000 0.249 116 E C -0.053 176.572 176.600 0.043 0.000 1.184 116 E CA 0.471 56.899 56.400 0.047 0.000 0.727 116 E CB -1.965 27.756 29.700 0.037 0.000 1.281 116 E HN 0.568 nan 8.360 nan 0.000 0.405 117 C N 0.505 119.834 119.300 0.048 0.000 2.647 117 C HA 0.176 4.636 4.460 0.000 0.000 0.296 117 C C 0.564 175.581 174.990 0.045 0.000 1.403 117 C CA -0.203 58.836 59.018 0.035 0.000 1.781 117 C CB -0.551 27.204 27.740 0.024 0.000 2.464 117 C HN 0.246 nan 8.230 nan 0.000 0.559 118 T N 2.455 117.051 114.554 0.069 0.000 2.824 118 T HA 0.694 5.044 4.350 0.000 0.000 0.282 118 T C -0.528 174.231 174.700 0.099 0.000 0.993 118 T CA -0.270 61.901 62.100 0.118 0.000 0.967 118 T CB 1.574 70.551 68.868 0.182 0.000 0.960 118 T HN 0.359 nan 8.240 nan 0.000 0.441 119 L N -0.012 121.254 121.223 0.071 0.000 2.350 119 L HA 0.929 5.269 4.340 0.000 0.000 0.260 119 L C -0.652 176.168 176.870 -0.083 0.000 1.015 119 L CA -1.206 53.584 54.840 -0.084 0.000 0.821 119 L CB 1.695 43.649 42.059 -0.175 0.000 1.370 119 L HN 0.750 nan 8.230 nan 0.000 0.416 123 N N 0.604 119.079 118.700 -0.375 0.000 2.738 123 N HA -0.131 4.610 4.740 0.000 0.000 0.249 123 N C -0.502 174.830 175.510 -0.296 0.000 1.047 123 N CA 1.363 54.242 53.050 -0.285 0.000 0.707 123 N CB -1.559 36.913 38.487 -0.024 0.000 0.937 123 N HN 0.525 nan 8.380 nan 0.000 0.545 124 F N -1.836 117.984 119.950 -0.218 0.000 2.411 124 F HA 0.821 5.348 4.527 0.000 0.000 0.324 124 F C -1.841 173.556 175.800 -0.672 0.000 1.086 124 F CA -2.953 54.790 58.000 -0.428 0.000 1.028 124 F CB -0.522 38.217 39.000 -0.435 0.000 1.284 124 F HN -0.140 nan 8.300 nan 0.000 0.501 125 P HA 0.136 nan 4.420 nan 0.000 0.266 125 P C -2.171 175.038 177.300 -0.151 0.000 1.195 125 P CA -0.774 62.051 63.100 -0.459 0.000 0.768 125 P CB 0.196 31.809 31.700 -0.145 0.000 0.838 126 P HA -0.162 nan 4.420 nan 0.000 0.221 126 P C 1.029 178.379 177.300 0.084 0.000 1.145 126 P CA 1.459 64.539 63.100 -0.033 0.000 0.795 126 P CB -0.190 31.487 31.700 -0.038 0.000 0.775 127 S N -3.750 112.018 115.700 0.114 0.000 2.575 127 S HA 0.015 4.485 4.470 0.000 0.000 0.215 127 S C 0.561 175.272 174.600 0.185 0.000 0.966 127 S CA -0.365 57.913 58.200 0.129 0.000 0.911 127 S CB -0.998 62.270 63.200 0.113 0.000 0.780 127 S HN -0.061 nan 8.310 nan 0.000 0.514 128 Y N 4.136 124.440 120.300 0.007 0.000 2.526 128 Y HA 0.328 4.878 4.550 0.000 0.000 0.330 128 Y C 1.381 177.202 175.900 -0.130 0.000 1.156 128 Y CA -0.332 57.715 58.100 -0.088 0.000 1.419 128 Y CB 0.430 38.770 38.460 -0.201 0.000 1.250 128 Y HN 0.375 nan 8.280 nan 0.000 0.540 129 T N -0.311 114.138 114.554 -0.175 0.000 2.937 129 T HA 0.220 4.570 4.350 0.000 0.000 0.283 129 T C 1.062 175.631 174.700 -0.219 0.000 1.012 129 T CA -0.499 61.508 62.100 -0.155 0.000 0.997 129 T CB 1.295 70.082 68.868 -0.134 0.000 1.136 129 T HN 0.691 nan 8.240 nan 0.000 0.551 130 Q N 0.239 119.948 119.800 -0.151 0.000 2.152 130 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 130 Q C 2.282 178.188 176.000 -0.158 0.000 0.985 130 Q CA 1.717 57.437 55.803 -0.138 0.000 0.863 130 Q CB -0.240 28.447 28.738 -0.085 0.000 0.904 130 Q HN 0.712 nan 8.270 nan 0.000 0.422 131 R N 0.420 120.824 120.500 -0.160 0.000 2.083 131 R HA -0.136 4.204 4.340 0.000 0.000 0.237 131 R C 1.788 177.946 176.300 -0.236 0.000 1.137 131 R CA 2.293 58.296 56.100 -0.162 0.000 0.951 131 R CB -0.307 29.911 30.300 -0.137 0.000 0.851 131 R HN 0.523 nan 8.270 nan 0.000 0.434 132 N N -0.244 118.224 118.700 -0.386 0.000 2.094 132 N HA -0.176 4.565 4.740 0.000 0.000 0.191 132 N C 1.584 176.831 175.510 -0.438 0.000 1.023 132 N CA 1.872 54.532 53.050 -0.649 0.000 0.857 132 N CB -0.179 37.390 38.487 -1.530 0.000 1.013 132 N HN 0.241 nan 8.380 nan 0.000 0.426 133 I N 0.345 120.728 120.570 -0.312 0.000 2.315 133 I HA -0.194 3.976 4.170 0.000 0.000 0.248 133 I C 2.520 178.581 176.117 -0.094 0.000 1.117 133 I CA 0.802 62.014 61.300 -0.146 0.000 1.404 133 I CB -0.303 37.599 38.000 -0.164 0.000 1.071 133 I HN 0.158 nan 8.210 nan 0.000 0.419 134 R N 1.227 121.663 120.500 -0.107 0.000 2.091 134 R HA -0.205 4.135 4.340 0.000 0.000 0.238 134 R C 1.876 178.138 176.300 -0.063 0.000 1.136 134 R CA 1.956 58.013 56.100 -0.072 0.000 0.959 134 R CB -0.116 30.142 30.300 -0.070 0.000 0.856 134 R HN 0.268 nan 8.270 nan 0.000 0.437 135 D N 0.517 120.863 120.400 -0.089 0.000 2.123 135 D HA -0.188 4.452 4.640 0.000 0.000 0.196 135 D C 1.901 178.184 176.300 -0.027 0.000 0.992 135 D CA 0.993 54.952 54.000 -0.068 0.000 0.833 135 D CB -0.154 40.584 40.800 -0.104 0.000 0.954 135 D HN 0.255 nan 8.370 nan 0.000 0.455 136 L N -0.197 121.018 121.223 -0.012 0.000 1.989 136 L HA -0.206 4.134 4.340 0.000 0.000 0.211 136 L C 2.276 179.156 176.870 0.016 0.000 1.071 136 L CA 0.747 55.603 54.840 0.027 0.000 0.749 136 L CB -0.212 41.885 42.059 0.062 0.000 0.890 136 L HN 0.077 nan 8.230 nan 0.000 0.431 137 L N -0.644 120.582 121.223 0.004 0.000 2.141 137 L HA -0.231 4.109 4.340 0.000 0.000 0.209 137 L C 2.533 179.412 176.870 0.014 0.000 1.094 137 L CA 1.489 56.335 54.840 0.010 0.000 0.763 137 L CB -0.709 41.349 42.059 -0.003 0.000 0.908 137 L HN 0.320 nan 8.230 nan 0.000 0.437 138 Q N -0.416 119.384 119.800 0.000 0.000 2.050 138 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 138 Q C 1.659 177.667 176.000 0.014 0.000 0.980 138 Q CA 1.772 57.575 55.803 0.001 0.000 0.840 138 Q CB 0.024 28.755 28.738 -0.013 0.000 0.898 138 Q HN 0.426 nan 8.270 nan 0.000 0.424 139 D N 0.670 121.080 120.400 0.016 0.000 2.172 139 D HA -0.193 4.447 4.640 0.000 0.000 0.196 139 D C 1.621 177.945 176.300 0.040 0.000 0.999 139 D CA 1.634 55.648 54.000 0.024 0.000 0.856 139 D CB -0.204 40.610 40.800 0.024 0.000 0.934 139 D HN 0.631 nan 8.370 nan 0.000 0.453 140 I N -3.510 117.093 120.570 0.056 0.000 3.904 140 I HA 0.218 4.388 4.170 0.000 0.000 0.333 140 I C -0.349 175.851 176.117 0.139 0.000 1.361 140 I CA -0.262 61.103 61.300 0.108 0.000 1.116 140 I CB -0.027 38.038 38.000 0.108 0.000 1.028 140 I HN -0.288 nan 8.210 nan 0.000 0.398 141 N N 1.303 120.046 118.700 0.072 0.000 2.756 141 N HA -0.119 4.621 4.740 0.000 0.000 0.248 141 N C -0.914 174.616 175.510 0.033 0.000 1.062 141 N CA 0.616 53.691 53.050 0.043 0.000 0.696 141 N CB -1.174 37.333 38.487 0.033 0.000 0.946 141 N HN 0.344 nan 8.380 nan 0.000 0.548 142 V N 0.436 120.373 119.914 0.038 0.000 2.487 142 V HA 0.397 4.517 4.120 0.000 0.000 0.298 142 V C 0.646 176.726 176.094 -0.023 0.000 1.028 142 V CA -0.889 61.419 62.300 0.014 0.000 0.860 142 V CB 2.294 34.153 31.823 0.060 0.000 0.991 142 V HN -0.028 nan 8.190 nan 0.000 0.427 143 V N 4.298 124.171 119.914 -0.067 0.000 2.555 143 V HA 0.434 4.554 4.120 0.000 0.000 0.286 143 V C 0.790 176.817 176.094 -0.111 0.000 1.044 143 V CA -0.051 62.191 62.300 -0.096 0.000 1.026 143 V CB 1.438 33.155 31.823 -0.176 0.000 0.981 143 V HN 1.005 nan 8.190 nan 0.000 0.480 144 A N 5.295 128.072 122.820 -0.071 0.000 2.279 144 A HA 0.488 4.808 4.320 0.000 0.000 0.306 144 A C 0.593 178.140 177.584 -0.062 0.000 1.300 144 A CA -0.367 51.636 52.037 -0.058 0.000 0.925 144 A CB 0.506 19.485 19.000 -0.036 0.000 1.152 144 A HN 0.823 nan 8.150 nan 0.000 0.544 145 L N 3.264 124.440 121.223 -0.078 0.000 2.044 145 L HA 0.100 4.440 4.340 0.000 0.000 0.205 145 L C 1.164 178.024 176.870 -0.016 0.000 1.075 145 L CA 2.552 57.357 54.840 -0.059 0.000 0.747 145 L CB -0.285 41.724 42.059 -0.082 0.000 0.903 145 L HN 0.850 nan 8.230 nan 0.000 0.435 146 S N -1.940 113.754 115.700 -0.010 0.000 2.607 146 S HA 0.663 5.133 4.470 0.000 0.000 0.273 146 S C -0.861 173.745 174.600 0.011 0.000 1.148 146 S CA -0.816 57.382 58.200 -0.004 0.000 0.833 146 S CB 1.505 64.698 63.200 -0.012 0.000 1.130 146 S HN 0.025 nan 8.310 nan 0.000 0.470 147 I N 0.835 121.410 120.570 0.007 0.000 2.534 147 I HA 0.466 4.637 4.170 0.000 0.000 0.288 147 I C -0.714 175.420 176.117 0.029 0.000 1.077 147 I CA -0.667 60.648 61.300 0.025 0.000 1.051 147 I CB 2.305 40.301 38.000 -0.008 0.000 1.234 147 I HN 0.576 nan 8.210 nan 0.000 0.425 148 R N 6.261 126.811 120.500 0.082 0.000 2.288 148 R HA 0.602 4.942 4.340 0.000 0.000 0.326 148 R C -1.052 175.309 176.300 0.101 0.000 0.959 148 R CA -0.507 55.639 56.100 0.078 0.000 0.834 148 R CB 1.866 32.224 30.300 0.096 0.000 1.157 148 R HN 0.503 nan 8.270 nan 0.000 0.470 149 L N 5.251 126.500 121.223 0.043 0.000 2.366 149 L HA 0.486 4.826 4.340 0.000 0.000 0.266 149 L C -2.106 174.764 176.870 0.001 0.000 1.010 149 L CA -1.802 53.060 54.840 0.035 0.000 0.879 149 L CB 1.310 43.370 42.059 0.002 0.000 1.228 149 L HN 0.471 nan 8.230 nan 0.000 0.439 159 R N 2.589 122.978 120.500 -0.185 0.000 2.543 159 R HA 0.463 4.803 4.340 0.000 0.000 0.277 159 R C -0.398 175.838 176.300 -0.107 0.000 1.074 159 R CA 0.191 56.194 56.100 -0.162 0.000 1.076 159 R CB 0.431 30.738 30.300 0.011 0.000 0.993 159 R HN 0.549 nan 8.270 nan 0.000 0.459 160 F N 0.400 120.378 119.950 0.047 0.000 2.563 160 F HA 0.791 5.318 4.527 0.000 0.000 0.316 160 F C -0.758 175.192 175.800 0.249 0.000 1.076 160 F CA -1.428 56.638 58.000 0.110 0.000 0.921 160 F CB 1.466 40.462 39.000 -0.007 0.000 1.209 160 F HN 0.453 nan 8.300 nan 0.000 0.462 161 A N 1.973 125.108 122.820 0.526 0.000 2.340 161 A HA 0.730 5.051 4.320 0.000 0.000 0.331 161 A C -2.011 175.731 177.584 0.264 0.000 1.140 161 A CA -0.686 51.564 52.037 0.354 0.000 0.801 161 A CB 0.623 19.765 19.000 0.238 0.000 1.234 161 A HN 0.789 nan 8.150 nan 0.000 0.469 162 Y N 0.587 121.063 120.300 0.294 0.000 2.341 162 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 162 Y C -0.049 175.935 175.900 0.140 0.000 1.014 162 Y CA 0.020 58.267 58.100 0.246 0.000 1.111 162 Y CB 1.719 40.311 38.460 0.221 0.000 1.194 162 Y HN 0.475 nan 8.280 nan 0.000 0.462 163 I N 3.784 124.488 120.570 0.222 0.000 2.499 163 I HA 0.267 4.437 4.170 0.000 0.000 0.288 163 I C -1.218 174.960 176.117 0.101 0.000 1.048 163 I CA -0.779 60.590 61.300 0.116 0.000 1.062 163 I CB 1.704 39.737 38.000 0.055 0.000 1.238 163 I HN 0.477 nan 8.210 nan 0.000 0.426 164 D N 5.709 126.149 120.400 0.067 0.000 2.168 164 D HA 0.535 5.176 4.640 0.000 0.000 0.246 164 D C -0.167 176.126 176.300 -0.012 0.000 1.050 164 D CA -0.097 53.926 54.000 0.038 0.000 0.857 164 D CB 2.311 43.132 40.800 0.035 0.000 1.169 164 D HN 0.277 nan 8.370 nan 0.000 0.453 165 V N -0.640 119.256 119.914 -0.029 0.000 3.240 165 V HA 0.670 4.790 4.120 0.000 0.000 0.306 165 V C 1.101 177.119 176.094 -0.127 0.000 1.227 165 V CA -0.546 61.704 62.300 -0.084 0.000 1.047 165 V CB 1.142 32.932 31.823 -0.056 0.000 1.203 165 V HN 0.597 nan 8.190 nan 0.000 0.471 166 T N -2.198 112.229 114.554 -0.211 0.000 3.054 166 T HA 0.383 4.733 4.350 0.000 0.000 0.255 166 T C 0.519 175.155 174.700 -0.107 0.000 1.035 166 T CA 0.549 62.486 62.100 -0.272 0.000 0.941 166 T CB -0.519 67.896 68.868 -0.754 0.000 1.026 166 T HN 1.639 nan 8.240 nan 0.000 0.533 167 S N -0.529 115.133 115.700 -0.062 0.000 2.550 167 S HA 0.481 4.951 4.470 0.000 0.000 0.270 167 S C 0.359 174.959 174.600 0.001 0.000 1.145 167 S CA -1.040 57.155 58.200 -0.009 0.000 0.852 167 S CB 2.149 65.350 63.200 0.001 0.000 1.119 167 S HN 0.082 nan 8.310 nan 0.000 0.465 168 K N 0.861 121.271 120.400 0.017 0.000 2.044 168 K HA -0.201 4.119 4.320 0.000 0.000 0.210 168 K C 1.857 178.470 176.600 0.021 0.000 1.049 168 K CA 2.002 58.301 56.287 0.021 0.000 0.927 168 K CB -0.353 32.162 32.500 0.026 0.000 0.713 168 K HN 0.721 nan 8.250 nan 0.000 0.443 169 E N 1.763 121.975 120.200 0.019 0.000 2.049 169 E HA -0.230 4.120 4.350 0.000 0.000 0.198 169 E C 1.528 178.155 176.600 0.045 0.000 1.007 169 E CA 1.847 58.262 56.400 0.024 0.000 0.809 169 E CB -0.397 29.302 29.700 -0.002 0.000 0.749 169 E HN 0.144 nan 8.360 nan 0.000 0.450 170 D N -0.492 119.918 120.400 0.016 0.000 2.158 170 D HA -0.163 4.477 4.640 0.000 0.000 0.197 170 D C 1.680 178.023 176.300 0.072 0.000 0.995 170 D CA 1.662 55.686 54.000 0.041 0.000 0.846 170 D CB -0.458 40.333 40.800 -0.015 0.000 0.941 170 D HN 0.344 nan 8.370 nan 0.000 0.456 171 A N 0.567 123.406 122.820 0.033 0.000 1.873 171 A HA -0.157 4.163 4.320 0.000 0.000 0.215 171 A C 2.181 179.769 177.584 0.007 0.000 1.186 171 A CA 1.180 53.223 52.037 0.010 0.000 0.616 171 A CB -0.314 18.684 19.000 -0.002 0.000 0.823 171 A HN 0.126 nan 8.150 nan 0.000 0.442 172 R N -2.073 118.443 120.500 0.027 0.000 2.073 172 R HA -0.163 4.177 4.340 0.000 0.000 0.234 172 R C 2.191 178.516 176.300 0.043 0.000 1.134 172 R CA 1.739 57.849 56.100 0.017 0.000 0.952 172 R CB -0.664 29.654 30.300 0.030 0.000 0.850 172 R HN 0.672 nan 8.270 nan 0.000 0.433 173 Y N 1.128 121.405 120.300 -0.038 0.000 2.224 173 Y HA -0.316 4.234 4.550 0.000 0.000 0.289 173 Y C 2.612 178.488 175.900 -0.040 0.000 1.146 173 Y CA 1.487 59.567 58.100 -0.033 0.000 1.182 173 Y CB -0.489 37.957 38.460 -0.023 0.000 0.983 173 Y HN 0.218 nan 8.280 nan 0.000 0.524 174 C N -1.158 118.171 119.300 0.050 0.000 2.440 174 C HA -0.086 4.374 4.460 0.000 0.000 0.278 174 C C 2.557 177.468 174.990 -0.132 0.000 1.295 174 C CA 1.206 60.201 59.018 -0.040 0.000 1.738 174 C CB -1.415 26.341 27.740 0.028 0.000 1.987 174 C HN 0.427 nan 8.230 nan 0.000 0.492 175 V N 0.690 120.528 119.914 -0.128 0.000 2.343 175 V HA -0.191 3.929 4.120 0.000 0.000 0.247 175 V C 2.585 178.578 176.094 -0.168 0.000 1.051 175 V CA 2.553 64.754 62.300 -0.164 0.000 1.036 175 V CB -0.846 30.869 31.823 -0.180 0.000 0.654 175 V HN 0.618 nan 8.190 nan 0.000 0.451 176 E N -0.281 119.813 120.200 -0.178 0.000 2.110 176 E HA -0.194 4.157 4.350 0.000 0.000 0.193 176 E C 2.271 178.735 176.600 -0.227 0.000 0.988 176 E CA 1.037 57.326 56.400 -0.185 0.000 0.804 176 E CB 0.054 29.650 29.700 -0.174 0.000 0.745 176 E HN 0.394 nan 8.360 nan 0.000 0.458 177 K N -0.253 119.949 120.400 -0.331 0.000 2.167 177 K HA -0.001 4.319 4.320 0.000 0.000 0.203 177 K C 2.013 178.514 176.600 -0.164 0.000 1.052 177 K CA 0.643 56.757 56.287 -0.288 0.000 0.956 177 K CB 0.131 32.386 32.500 -0.409 0.000 0.735 177 K HN 0.261 nan 8.250 nan 0.000 0.451 178 L N 0.523 121.660 121.223 -0.145 0.000 2.416 178 L HA 0.056 4.396 4.340 0.000 0.000 0.216 178 L C 0.685 177.512 176.870 -0.071 0.000 1.098 178 L CA -0.224 54.565 54.840 -0.085 0.000 0.840 178 L CB -0.217 41.805 42.059 -0.063 0.000 0.981 178 L HN 0.019 nan 8.230 nan 0.000 0.462 179 N N 0.809 119.451 118.700 -0.095 0.000 2.452 179 N HA 0.235 4.975 4.740 0.000 0.000 0.266 179 N C 0.887 176.363 175.510 -0.057 0.000 1.175 179 N CA 1.209 54.209 53.050 -0.083 0.000 0.945 179 N CB 0.778 39.199 38.487 -0.111 0.000 1.063 179 N HN 0.293 nan 8.380 nan 0.000 0.472 180 G N 2.305 111.085 108.800 -0.034 0.000 2.175 180 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 180 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 180 G C -0.049 174.843 174.900 -0.014 0.000 0.982 180 G CA 0.074 45.161 45.100 -0.022 0.000 0.641 180 G HN 0.647 nan 8.290 nan 0.000 0.527 181 L N 1.591 122.807 121.223 -0.012 0.000 2.513 181 L HA 0.452 4.792 4.340 0.000 0.000 0.272 181 L C 0.662 177.540 176.870 0.013 0.000 1.187 181 L CA 0.299 55.139 54.840 -0.001 0.000 0.895 181 L CB 0.237 42.298 42.059 0.003 0.000 1.147 181 L HN 0.191 nan 8.230 nan 0.000 0.483 182 K N 7.005 127.413 120.400 0.013 0.000 2.284 182 K HA 0.374 4.695 4.320 0.000 0.000 0.287 182 K C -0.851 175.768 176.600 0.032 0.000 1.081 182 K CA -0.052 56.247 56.287 0.021 0.000 0.910 182 K CB 0.546 33.051 32.500 0.008 0.000 1.088 182 K HN 0.543 nan 8.250 nan 0.000 0.478 183 I N 3.140 123.737 120.570 0.046 0.000 2.359 183 I HA 0.049 4.219 4.170 0.000 0.000 0.284 183 I C 0.128 176.302 176.117 0.095 0.000 1.018 183 I CA -0.219 61.108 61.300 0.044 0.000 1.173 183 I CB 0.954 38.932 38.000 -0.037 0.000 1.326 183 I HN 0.697 nan 8.210 nan 0.000 0.462 184 E N 4.359 124.608 120.200 0.081 0.000 2.586 184 E HA -0.287 4.063 4.350 0.000 0.000 0.259 184 E C 1.120 177.740 176.600 0.033 0.000 1.107 184 E CA 0.560 57.013 56.400 0.089 0.000 0.754 184 E CB -1.355 28.437 29.700 0.153 0.000 1.335 184 E HN 1.211 nan 8.360 nan 0.000 0.411 185 G N -1.065 107.726 108.800 -0.015 0.000 2.195 185 G HA2 -0.357 3.603 3.960 0.000 0.000 0.246 185 G HA3 -0.357 3.603 3.960 0.000 0.000 0.246 185 G C -0.146 174.637 174.900 -0.194 0.000 0.984 185 G CA 0.286 45.312 45.100 -0.123 0.000 0.633 185 G HN 0.295 nan 8.290 nan 0.000 0.525 186 Y N 2.149 122.426 120.300 -0.038 0.000 2.383 186 Y HA 0.525 5.075 4.550 0.000 0.000 0.344 186 Y C 1.033 176.907 175.900 -0.043 0.000 0.986 186 Y CA -0.033 58.038 58.100 -0.048 0.000 1.175 186 Y CB 1.271 39.690 38.460 -0.070 0.000 1.152 186 Y HN 0.028 nan 8.280 nan 0.000 0.511 187 T N 5.634 120.238 114.554 0.085 0.000 2.779 187 T HA 0.163 4.513 4.350 0.000 0.000 0.296 187 T C -0.120 174.614 174.700 0.056 0.000 0.938 187 T CA -0.465 61.664 62.100 0.047 0.000 1.119 187 T CB 0.187 69.066 68.868 0.018 0.000 0.891 187 T HN 0.341 nan 8.240 nan 0.000 0.526 188 L N 5.585 126.833 121.223 0.043 0.000 2.416 188 L HA 0.325 4.665 4.340 0.000 0.000 0.272 188 L C -0.447 176.443 176.870 0.033 0.000 1.161 188 L CA 0.259 55.126 54.840 0.045 0.000 0.845 188 L CB 0.560 42.646 42.059 0.046 0.000 1.119 188 L HN 0.402 nan 8.230 nan 0.000 0.464 189 V N 3.856 123.805 119.914 0.058 0.000 2.459 189 V HA 0.709 4.829 4.120 0.000 0.000 0.295 189 V C -0.246 175.848 176.094 -0.001 0.000 1.029 189 V CA -0.453 61.880 62.300 0.055 0.000 0.874 189 V CB 1.788 33.700 31.823 0.148 0.000 0.985 189 V HN 0.922 nan 8.190 nan 0.000 0.438 190 T N 3.921 118.346 114.554 -0.215 0.000 2.956 190 T HA 0.642 4.992 4.350 0.000 0.000 0.312 190 T C -1.046 173.203 174.700 -0.751 0.000 1.151 190 T CA -1.104 60.686 62.100 -0.518 0.000 1.024 190 T CB 2.151 70.833 68.868 -0.309 0.000 1.140 190 T HN 0.616 nan 8.240 nan 0.000 0.473 191 K N 1.038 120.655 120.400 -1.305 0.000 2.536 191 K HA 0.609 4.929 4.320 0.000 0.000 0.269 191 K C -0.891 175.229 176.600 -0.801 0.000 0.965 191 K CA -1.012 54.749 56.287 -0.876 0.000 0.860 191 K CB 2.504 34.607 32.500 -0.662 0.000 1.423 191 K HN 0.355 nan 8.250 nan 0.000 0.438 192 V N 1.460 121.142 119.914 -0.388 0.000 2.763 192 V HA -0.034 4.086 4.120 0.000 0.000 0.306 192 V C 0.945 176.960 176.094 -0.131 0.000 1.059 192 V CA 0.128 62.299 62.300 -0.215 0.000 1.138 192 V CB 1.290 33.055 31.823 -0.098 0.000 0.940 192 V HN 0.816 nan 8.190 nan 0.000 0.489 193 S N 2.901 118.617 115.700 0.026 0.000 2.573 193 S HA 0.071 4.541 4.470 0.000 0.000 0.277 193 S C 0.103 174.805 174.600 0.170 0.000 1.346 193 S CA -0.336 58.009 58.200 0.242 0.000 1.034 193 S CB 0.082 63.498 63.200 0.359 0.000 0.879 193 S HN 0.840 nan 8.310 nan 0.000 0.528 194 N N 3.343 122.164 118.700 0.201 0.000 2.569 194 N HA 0.478 5.218 4.740 0.000 0.000 0.254 194 N C -2.338 173.233 175.510 0.103 0.000 1.004 194 N CA -1.851 51.273 53.050 0.124 0.000 0.904 194 N CB 1.319 39.873 38.487 0.113 0.000 1.165 194 N HN 0.389 nan 8.380 nan 0.000 0.513 195 P HA 0.302 nan 4.420 nan 0.000 0.318 195 P C -0.506 176.819 177.300 0.041 0.000 1.309 195 P CA -0.375 62.759 63.100 0.057 0.000 0.736 195 P CB 0.835 32.562 31.700 0.046 0.000 1.440 207 L N 1.046 122.276 121.223 0.012 0.000 2.395 207 L HA 0.242 4.582 4.340 0.000 0.000 0.218 207 L C 1.384 178.272 176.870 0.030 0.000 1.130 207 L CA 0.529 55.381 54.840 0.021 0.000 0.826 207 L CB -0.146 41.918 42.059 0.008 0.000 0.941 207 L HN 0.674 nan 8.230 nan 0.000 0.451 208 E N 1.118 121.332 120.200 0.023 0.000 2.585 208 E HA 0.046 4.396 4.350 0.000 0.000 0.252 208 E C 1.088 177.708 176.600 0.032 0.000 0.981 208 E CA 0.728 57.144 56.400 0.026 0.000 0.943 208 E CB 0.186 29.897 29.700 0.019 0.000 0.923 208 E HN 0.343 nan 8.360 nan 0.000 0.486 209 G N 4.684 113.506 108.800 0.036 0.000 2.159 209 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 209 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 209 G C 0.887 175.811 174.900 0.040 0.000 0.977 209 G CA 0.447 45.568 45.100 0.035 0.000 0.652 209 G HN 0.643 nan 8.290 nan 0.000 0.531 210 R N -0.152 120.386 120.500 0.062 0.000 2.369 210 R HA 0.198 4.538 4.340 0.000 0.000 0.210 210 R C 0.690 177.086 176.300 0.160 0.000 0.881 210 R CA 0.127 56.288 56.100 0.102 0.000 1.031 210 R CB 0.723 31.079 30.300 0.093 0.000 1.184 210 R HN 0.526 nan 8.270 nan 0.000 0.581 211 E N 1.890 122.162 120.200 0.120 0.000 2.216 211 E HA 0.300 4.650 4.350 0.000 0.000 0.279 211 E C -0.477 176.207 176.600 0.140 0.000 0.997 211 E CA -0.425 56.058 56.400 0.138 0.000 0.817 211 E CB 0.984 30.747 29.700 0.105 0.000 1.096 211 E HN 0.112 nan 8.360 nan 0.000 0.393 215 R N 2.502 122.952 120.500 -0.084 0.000 2.810 215 R HA 0.560 4.900 4.340 0.000 0.000 0.245 215 R C 0.646 176.932 176.300 -0.022 0.000 1.168 215 R CA -1.073 54.987 56.100 -0.068 0.000 1.096 215 R CB 0.611 30.878 30.300 -0.055 0.000 1.259 215 R HN 0.672 nan 8.270 nan 0.000 0.518 216 N N -0.156 118.537 118.700 -0.012 0.000 2.741 216 N HA -0.170 4.570 4.740 0.000 0.000 0.251 216 N C -1.229 174.288 175.510 0.013 0.000 1.112 216 N CA 0.540 53.595 53.050 0.008 0.000 0.750 216 N CB -1.065 37.431 38.487 0.014 0.000 1.119 216 N HN 0.404 nan 8.380 nan 0.000 0.561 217 L N 0.459 121.684 121.223 0.003 0.000 2.417 217 L HA 0.328 4.668 4.340 0.000 0.000 0.268 217 L C 1.281 178.155 176.870 0.007 0.000 1.158 217 L CA -0.147 54.698 54.840 0.009 0.000 0.819 217 L CB 1.081 43.139 42.059 -0.001 0.000 1.112 217 L HN 0.330 nan 8.230 nan 0.000 0.458 218 S N 0.056 115.762 115.700 0.010 0.000 2.713 218 S HA 0.236 4.706 4.470 0.000 0.000 0.277 218 S C 0.956 175.555 174.600 -0.002 0.000 1.168 218 S CA -0.528 57.674 58.200 0.005 0.000 0.994 218 S CB 1.427 64.632 63.200 0.009 0.000 1.054 218 S HN 0.607 nan 8.310 nan 0.000 0.555 219 T N 1.293 115.842 114.554 -0.010 0.000 2.720 219 T HA -0.106 4.244 4.350 0.000 0.000 0.268 219 T C 1.569 176.266 174.700 -0.005 0.000 1.037 219 T CA 2.156 64.249 62.100 -0.012 0.000 1.144 219 T CB -0.703 68.152 68.868 -0.021 0.000 0.864 219 T HN 0.739 nan 8.240 nan 0.000 0.444 220 E N 0.991 121.190 120.200 -0.001 0.000 2.065 220 E HA -0.103 4.247 4.350 0.000 0.000 0.201 220 E C 2.029 178.635 176.600 0.009 0.000 1.016 220 E CA 1.117 57.520 56.400 0.004 0.000 0.818 220 E CB -0.397 29.307 29.700 0.006 0.000 0.749 220 E HN 0.463 nan 8.360 nan 0.000 0.453 221 L N -0.151 121.080 121.223 0.014 0.000 2.492 221 L HA 0.033 4.373 4.340 0.000 0.000 0.223 221 L C 0.734 177.617 176.870 0.021 0.000 1.132 221 L CA -0.263 54.591 54.840 0.024 0.000 0.850 221 L CB -0.087 41.992 42.059 0.033 0.000 0.966 221 L HN 0.103 nan 8.230 nan 0.000 0.454 222 L N 1.715 122.943 121.223 0.008 0.000 2.376 222 L HA 0.146 4.486 4.340 0.000 0.000 0.250 222 L C -0.514 176.358 176.870 0.003 0.000 1.335 222 L CA 0.584 55.424 54.840 0.001 0.000 1.214 222 L CB -0.978 41.077 42.059 -0.006 0.000 1.395 222 L HN 0.024 nan 8.230 nan 0.000 0.424 223 D N 0.070 120.476 120.400 0.010 0.000 2.788 223 D HA 0.085 4.725 4.640 0.000 0.000 0.247 223 D C 0.790 177.096 176.300 0.011 0.000 1.236 223 D CA -0.367 53.639 54.000 0.010 0.000 0.898 223 D CB 1.343 42.151 40.800 0.013 0.000 1.401 223 D HN 0.306 nan 8.370 nan 0.000 0.549 224 E N 2.639 122.841 120.200 0.002 0.000 2.130 224 E HA -0.265 4.085 4.350 0.000 0.000 0.196 224 E C 0.762 177.366 176.600 0.006 0.000 0.998 224 E CA 1.013 57.410 56.400 -0.004 0.000 0.806 224 E CB 0.322 30.017 29.700 -0.009 0.000 0.738 224 E HN 0.399 nan 8.360 nan 0.000 0.459 225 N N 0.544 119.251 118.700 0.012 0.000 2.062 225 N HA -0.147 4.593 4.740 0.000 0.000 0.191 225 N C 1.853 177.384 175.510 0.035 0.000 1.042 225 N CA 0.748 53.809 53.050 0.018 0.000 0.845 225 N CB -0.534 37.961 38.487 0.012 0.000 1.024 225 N HN 0.148 nan 8.380 nan 0.000 0.424 226 L N 0.917 122.163 121.223 0.039 0.000 2.187 226 L HA -0.027 4.313 4.340 0.000 0.000 0.213 226 L C 1.799 178.732 176.870 0.106 0.000 1.100 226 L CA 1.330 56.204 54.840 0.056 0.000 0.765 226 L CB -0.468 41.620 42.059 0.048 0.000 0.904 226 L HN 0.195 nan 8.230 nan 0.000 0.437 227 L N -1.073 120.218 121.223 0.113 0.000 2.044 227 L HA -0.133 4.207 4.340 0.000 0.000 0.205 227 L C 2.767 179.781 176.870 0.240 0.000 1.075 227 L CA 1.276 56.238 54.840 0.203 0.000 0.747 227 L CB -0.502 41.597 42.059 0.066 0.000 0.903 227 L HN 0.250 nan 8.230 nan 0.000 0.435 228 R N 0.583 121.146 120.500 0.105 0.000 2.080 228 R HA -0.220 4.120 4.340 0.000 0.000 0.236 228 R C 2.186 178.551 176.300 0.108 0.000 1.137 228 R CA 1.988 58.137 56.100 0.080 0.000 0.943 228 R CB -0.133 30.181 30.300 0.024 0.000 0.846 228 R HN 0.354 nan 8.270 nan 0.000 0.431 229 E N -0.462 119.784 120.200 0.077 0.000 2.085 229 E HA -0.171 4.179 4.350 0.000 0.000 0.194 229 E C 1.979 178.601 176.600 0.036 0.000 0.994 229 E CA 1.784 58.209 56.400 0.043 0.000 0.801 229 E CB -0.010 29.705 29.700 0.025 0.000 0.743 229 E HN 0.283 nan 8.360 nan 0.000 0.453 230 S N -0.371 115.381 115.700 0.087 0.000 2.453 230 S HA -0.015 4.455 4.470 0.000 0.000 0.231 230 S C 1.183 175.723 174.600 -0.101 0.000 1.005 230 S CA 0.669 58.866 58.200 -0.006 0.000 0.949 230 S CB 0.041 63.248 63.200 0.011 0.000 0.774 230 S HN 0.184 nan 8.310 nan 0.000 0.510 231 F N 1.338 121.343 119.950 0.092 0.000 2.720 231 F HA 0.200 4.727 4.527 0.000 0.000 0.301 231 F C 2.031 177.957 175.800 0.211 0.000 1.103 231 F CA -0.183 57.978 58.000 0.268 0.000 1.291 231 F CB -0.037 39.184 39.000 0.368 0.000 1.086 231 F HN 0.222 nan 8.300 nan 0.000 0.592 232 E N -0.108 120.213 120.200 0.203 0.000 2.338 232 E HA -0.076 4.274 4.350 0.000 0.000 0.197 232 E C 2.250 178.896 176.600 0.077 0.000 1.007 232 E CA 1.054 57.546 56.400 0.153 0.000 0.849 232 E CB -0.618 29.127 29.700 0.075 0.000 0.774 232 E HN 0.340 nan 8.360 nan 0.000 0.506 233 G N 0.335 109.049 108.800 -0.142 0.000 2.559 233 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 233 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 233 G C 0.750 175.571 174.900 -0.131 0.000 1.126 233 G CA 0.180 45.143 45.100 -0.229 0.000 0.778 233 G HN 0.227 nan 8.290 nan 0.000 0.543 234 F N 0.672 120.735 119.950 0.188 0.000 2.776 234 F HA 0.420 4.947 4.527 0.000 0.000 0.300 234 F C 1.495 177.278 175.800 -0.028 0.000 1.116 234 F CA 0.132 58.142 58.000 0.016 0.000 1.375 234 F CB 0.324 39.246 39.000 -0.130 0.000 1.109 234 F HN 0.294 nan 8.300 nan 0.000 0.585 235 G N -0.858 108.162 108.800 0.366 0.000 2.339 235 G HA2 0.058 4.018 3.960 0.000 0.000 0.381 235 G HA3 0.058 4.018 3.960 0.000 0.000 0.381 235 G C -0.890 174.258 174.900 0.413 0.000 1.400 235 G CA -1.207 44.088 45.100 0.326 0.000 1.002 235 G HN -0.110 nan 8.290 nan 0.000 0.633 236 S N -0.596 115.273 115.700 0.282 0.000 2.552 236 S HA 0.333 4.803 4.470 0.000 0.000 0.289 236 S C 0.683 175.357 174.600 0.123 0.000 1.304 236 S CA 0.181 58.487 58.200 0.177 0.000 1.063 236 S CB 0.244 63.514 63.200 0.117 0.000 0.848 236 S HN 0.523 nan 8.310 nan 0.000 0.499 237 I N 2.730 123.264 120.570 -0.061 0.000 2.312 237 I HA 0.190 4.360 4.170 0.000 0.000 0.290 237 I C 1.403 177.417 176.117 -0.172 0.000 1.008 237 I CA -0.121 60.992 61.300 -0.312 0.000 1.226 237 I CB 1.249 39.044 38.000 -0.342 0.000 1.371 237 I HN 0.763 nan 8.210 nan 0.000 0.468 238 E N 5.690 125.793 120.200 -0.161 0.000 2.076 238 E HA 0.008 4.358 4.350 0.000 0.000 0.190 238 E C 0.428 176.975 176.600 -0.089 0.000 0.979 238 E CA 0.911 57.263 56.400 -0.081 0.000 0.807 238 E CB 0.583 30.260 29.700 -0.038 0.000 0.761 238 E HN 0.488 nan 8.360 nan 0.000 0.454 239 K N -0.029 120.297 120.400 -0.123 0.000 2.546 239 K HA 0.385 4.705 4.320 0.000 0.000 0.264 239 K C -1.765 174.766 176.600 -0.114 0.000 0.937 239 K CA -0.498 55.733 56.287 -0.092 0.000 0.833 239 K CB 1.498 33.962 32.500 -0.059 0.000 1.378 239 K HN -0.066 nan 8.250 nan 0.000 0.432 240 I N 2.819 123.339 120.570 -0.084 0.000 2.418 240 I HA 0.302 4.472 4.170 0.000 0.000 0.287 240 I C -0.710 175.394 176.117 -0.022 0.000 1.008 240 I CA -0.865 60.390 61.300 -0.076 0.000 1.104 240 I CB 1.780 39.729 38.000 -0.085 0.000 1.264 240 I HN 0.422 nan 8.210 nan 0.000 0.438 241 N N 7.973 126.690 118.700 0.029 0.000 2.442 241 N HA 0.533 5.273 4.740 0.000 0.000 0.274 241 N C -1.296 174.293 175.510 0.131 0.000 1.002 241 N CA -0.357 52.740 53.050 0.079 0.000 0.910 241 N CB 1.647 40.195 38.487 0.102 0.000 1.244 241 N HN 0.471 nan 8.380 nan 0.000 0.492 242 I N 3.938 124.555 120.570 0.078 0.000 2.382 242 I HA 0.341 4.511 4.170 0.000 0.000 0.286 242 I C -2.070 174.094 176.117 0.079 0.000 1.002 242 I CA -2.001 59.344 61.300 0.075 0.000 1.135 242 I CB 1.855 39.868 38.000 0.022 0.000 1.288 242 I HN 0.222 nan 8.210 nan 0.000 0.448 243 P HA 0.175 nan 4.420 nan 0.000 0.271 243 P C -0.110 177.218 177.300 0.046 0.000 1.220 243 P CA -0.182 62.969 63.100 0.085 0.000 0.768 243 P CB 0.700 32.478 31.700 0.129 0.000 0.848 244 A N 3.204 126.040 122.820 0.027 0.000 2.448 244 A HA 0.454 4.774 4.320 0.000 0.000 0.239 244 A C 1.209 178.800 177.584 0.011 0.000 1.080 244 A CA 0.283 52.328 52.037 0.014 0.000 0.779 244 A CB -0.941 18.063 19.000 0.007 0.000 1.026 244 A HN 0.897 nan 8.150 nan 0.000 0.499 245 G N 0.667 109.469 108.800 0.003 0.000 2.352 245 G HA2 -0.169 3.791 3.960 0.000 0.000 0.283 245 G HA3 -0.169 3.791 3.960 0.000 0.000 0.283 245 G C 0.086 174.983 174.900 -0.005 0.000 0.946 245 G CA 0.640 45.738 45.100 -0.003 0.000 1.317 245 G HN 1.280 nan 8.290 nan 0.000 0.478 246 Q N -0.326 119.469 119.800 -0.008 0.000 2.182 246 Q HA 0.338 4.678 4.340 0.000 0.000 0.305 246 Q C 0.745 176.726 176.000 -0.032 0.000 0.880 246 Q CA -0.902 54.892 55.803 -0.015 0.000 1.131 246 Q CB 1.068 29.803 28.738 -0.005 0.000 1.237 246 Q HN 0.303 nan 8.270 nan 0.000 0.447 252 N N 1.746 120.499 118.700 0.089 0.000 2.699 252 N HA -0.274 4.466 4.740 0.000 0.000 0.256 252 N C 0.204 175.748 175.510 0.056 0.000 0.993 252 N CA 0.864 53.949 53.050 0.058 0.000 0.759 252 N CB -0.612 37.913 38.487 0.063 0.000 0.906 252 N HN 0.603 nan 8.380 nan 0.000 0.541 253 N N -0.607 118.121 118.700 0.046 0.000 2.241 253 N HA 0.143 4.883 4.740 0.000 0.000 0.238 253 N C -0.509 175.006 175.510 0.008 0.000 1.244 253 N CA -0.242 52.831 53.050 0.040 0.000 0.880 253 N CB 0.415 38.946 38.487 0.073 0.000 1.179 253 N HN 0.286 nan 8.380 nan 0.000 0.513 254 C N 0.659 119.956 119.300 -0.004 0.000 2.657 254 C HA 0.601 5.061 4.460 0.000 0.000 0.404 254 C C 0.950 175.911 174.990 -0.048 0.000 1.291 254 C CA -0.954 58.052 59.018 -0.021 0.000 2.218 254 C CB -0.944 26.785 27.740 -0.019 0.000 2.687 254 C HN 0.626 nan 8.230 nan 0.000 0.634 255 C N 0.646 119.900 119.300 -0.078 0.000 3.288 255 C HA 0.987 5.447 4.460 0.000 0.000 0.318 255 C C -0.502 174.365 174.990 -0.204 0.000 1.356 255 C CA -0.543 58.376 59.018 -0.164 0.000 1.359 255 C CB 0.767 28.363 27.740 -0.239 0.000 1.688 255 C HN 1.320 nan 8.230 nan 0.000 0.467 256 A N 0.646 123.279 122.820 -0.312 0.000 2.539 256 A HA 0.954 5.274 4.320 0.000 0.000 0.296 256 A C -1.303 175.999 177.584 -0.470 0.000 1.073 256 A CA -0.456 51.422 52.037 -0.265 0.000 0.700 256 A CB 0.933 19.849 19.000 -0.140 0.000 1.296 256 A HN 0.858 nan 8.150 nan 0.000 0.405 260 F N 1.400 121.354 119.950 0.007 0.000 2.440 260 F HA 0.487 5.014 4.527 0.000 0.000 0.328 260 F C 1.649 177.456 175.800 0.011 0.000 1.070 260 F CA -0.332 57.676 58.000 0.014 0.000 1.011 260 F CB 1.634 40.641 39.000 0.011 0.000 1.226 260 F HN 0.619 nan 8.300 nan 0.000 0.491 261 E N 0.320 120.649 120.200 0.214 0.000 2.153 261 E HA -0.163 4.187 4.350 0.000 0.000 0.194 261 E C -0.344 176.323 176.600 0.112 0.000 0.988 261 E CA 0.995 57.469 56.400 0.123 0.000 0.811 261 E CB -0.100 29.661 29.700 0.103 0.000 0.746 261 E HN 0.590 nan 8.360 nan 0.000 0.466 262 N N -1.749 117.030 118.700 0.132 0.000 2.494 262 N HA 0.103 4.843 4.740 0.000 0.000 0.270 262 N C -0.162 175.369 175.510 0.034 0.000 1.285 262 N CA -0.726 52.366 53.050 0.071 0.000 0.812 262 N CB 1.043 39.559 38.487 0.047 0.000 1.557 262 N HN -0.328 nan 8.380 nan 0.000 0.487 263 K N -0.221 120.193 120.400 0.023 0.000 2.057 263 K HA -0.123 4.197 4.320 0.000 0.000 0.207 263 K C 0.133 176.694 176.600 -0.065 0.000 1.049 263 K CA 1.608 57.896 56.287 0.000 0.000 0.931 263 K CB -0.237 32.285 32.500 0.037 0.000 0.714 263 K HN 0.529 nan 8.250 nan 0.000 0.440 264 D N 0.809 121.184 120.400 -0.043 0.000 2.133 264 D HA -0.131 4.509 4.640 0.000 0.000 0.195 264 D C 1.948 177.944 176.300 -0.507 0.000 0.997 264 D CA 1.249 55.154 54.000 -0.158 0.000 0.840 264 D CB -0.172 40.595 40.800 -0.055 0.000 0.947 264 D HN 0.025 nan 8.370 nan 0.000 0.452 265 S N -0.070 115.367 115.700 -0.439 0.000 2.368 265 S HA -0.099 4.371 4.470 0.000 0.000 0.224 265 S C 2.087 176.050 174.600 -1.063 0.000 1.029 265 S CA 0.967 58.765 58.200 -0.670 0.000 0.988 265 S CB -0.290 62.690 63.200 -0.367 0.000 0.838 265 S HN 0.382 nan 8.310 nan 0.000 0.462 266 A N 2.072 124.392 122.820 -0.833 0.000 1.883 266 A HA -0.178 4.142 4.320 0.000 0.000 0.217 266 A C 2.076 179.397 177.584 -0.439 0.000 1.186 266 A CA 1.480 53.143 52.037 -0.623 0.000 0.624 266 A CB -0.595 18.308 19.000 -0.161 0.000 0.822 266 A HN 0.333 nan 8.150 nan 0.000 0.444 267 E N -0.193 119.819 120.200 -0.313 0.000 2.097 267 E HA -0.199 4.151 4.350 0.000 0.000 0.196 267 E C 2.227 178.646 176.600 -0.301 0.000 1.000 267 E CA 1.193 57.496 56.400 -0.162 0.000 0.804 267 E CB -0.356 29.399 29.700 0.093 0.000 0.740 267 E HN 0.615 nan 8.360 nan 0.000 0.454 268 R N 0.111 120.220 120.500 -0.650 0.000 2.075 268 R HA -0.023 4.317 4.340 0.000 0.000 0.232 268 R C 2.313 178.020 176.300 -0.989 0.000 1.126 268 R CA 1.080 56.695 56.100 -0.808 0.000 0.963 268 R CB -0.293 29.421 30.300 -0.976 0.000 0.858 268 R HN 0.095 nan 8.270 nan 0.000 0.435 269 A N 1.287 123.458 122.820 -1.082 0.000 2.070 269 A HA -0.113 4.207 4.320 0.000 0.000 0.220 269 A C 2.097 179.381 177.584 -0.500 0.000 1.159 269 A CA 1.008 52.408 52.037 -1.060 0.000 0.656 269 A CB -0.530 18.286 19.000 -0.306 0.000 0.800 269 A HN 0.205 nan 8.150 nan 0.000 0.453 270 L N -0.529 120.489 121.223 -0.340 0.000 2.187 270 L HA -0.211 4.129 4.340 0.000 0.000 0.213 270 L C 1.589 178.357 176.870 -0.170 0.000 1.100 270 L CA 0.556 55.297 54.840 -0.165 0.000 0.765 270 L CB -0.812 41.188 42.059 -0.098 0.000 0.904 270 L HN 0.553 nan 8.230 nan 0.000 0.437 274 R N -0.192 120.312 120.500 0.007 0.000 3.776 274 R HA -0.139 4.201 4.340 0.000 0.000 0.312 274 R C -0.854 175.446 176.300 -0.000 0.000 1.181 274 R CA 1.231 57.333 56.100 0.002 0.000 0.836 274 R CB -2.381 27.917 30.300 -0.004 0.000 1.324 274 R HN 0.712 nan 8.270 nan 0.000 0.501 275 S N -0.434 115.268 115.700 0.004 0.000 2.621 275 S HA 0.636 5.106 4.470 0.000 0.000 0.302 275 S C -0.122 174.480 174.600 0.003 0.000 1.093 275 S CA -1.095 57.105 58.200 -0.001 0.000 1.017 275 S CB 2.440 65.636 63.200 -0.007 0.000 1.077 275 S HN 0.201 nan 8.310 nan 0.000 0.517 276 L N 2.237 123.459 121.223 -0.002 0.000 2.313 276 L HA 0.630 4.970 4.340 0.000 0.000 0.282 276 L C -0.994 175.877 176.870 0.001 0.000 1.092 276 L CA -0.342 54.498 54.840 0.001 0.000 0.831 276 L CB 0.733 42.789 42.059 -0.004 0.000 1.159 276 L HN 0.756 nan 8.230 nan 0.000 0.442 277 L N 6.931 128.161 121.223 0.012 0.000 2.372 277 L HA 0.789 5.129 4.340 0.000 0.000 0.273 277 L C 0.516 177.399 176.870 0.021 0.000 0.989 277 L CA 0.831 55.682 54.840 0.018 0.000 0.841 277 L CB 0.891 42.977 42.059 0.044 0.000 1.225 277 L HN 0.862 nan 8.230 nan 0.000 0.414 278 G N 4.770 113.578 108.800 0.013 0.000 2.601 278 G HA2 -0.439 3.521 3.960 0.000 0.000 0.306 278 G HA3 -0.439 3.521 3.960 0.000 0.000 0.306 278 G C 0.414 175.319 174.900 0.009 0.000 1.172 278 G CA 0.711 45.818 45.100 0.012 0.000 0.966 278 G HN 1.242 nan 8.290 nan 0.000 0.542 279 N N 0.677 119.383 118.700 0.011 0.000 2.235 279 N HA 0.303 5.043 4.740 0.000 0.000 0.231 279 N C 0.525 176.042 175.510 0.012 0.000 1.177 279 N CA 0.134 53.190 53.050 0.010 0.000 0.874 279 N CB 0.459 38.951 38.487 0.009 0.000 1.097 279 N HN 0.757 nan 8.380 nan 0.000 0.518 280 R N 0.034 120.543 120.500 0.015 0.000 2.686 280 R HA 0.246 4.586 4.340 0.000 0.000 0.283 280 R C -1.069 175.242 176.300 0.018 0.000 0.978 280 R CA -0.709 55.402 56.100 0.018 0.000 0.897 280 R CB 2.163 32.476 30.300 0.022 0.000 1.192 280 R HN 0.257 nan 8.270 nan 0.000 0.457 281 E N 4.427 124.636 120.200 0.015 0.000 2.217 281 E HA 0.110 4.460 4.350 0.000 0.000 0.279 281 E C -0.056 176.557 176.600 0.022 0.000 1.068 281 E CA -0.326 56.083 56.400 0.015 0.000 0.882 281 E CB 0.478 30.184 29.700 0.009 0.000 1.039 281 E HN 0.422 nan 8.360 nan 0.000 0.418 282 I N 1.469 122.058 120.570 0.031 0.000 2.713 282 I HA 0.414 4.584 4.170 0.000 0.000 0.300 282 I C -0.023 176.115 176.117 0.036 0.000 1.009 282 I CA -0.793 60.533 61.300 0.043 0.000 1.305 282 I CB 1.654 39.701 38.000 0.080 0.000 1.430 282 I HN 0.370 nan 8.210 nan 0.000 0.546 283 S N 3.961 119.679 115.700 0.029 0.000 2.501 283 S HA 0.802 5.272 4.470 0.000 0.000 0.301 283 S C -0.754 173.863 174.600 0.027 0.000 1.096 283 S CA -0.538 57.674 58.200 0.021 0.000 1.063 283 S CB 1.776 64.979 63.200 0.005 0.000 1.042 283 S HN 0.611 nan 8.310 nan 0.000 0.494 284 V N 2.640 122.573 119.914 0.031 0.000 2.760 284 V HA 0.872 4.992 4.120 0.000 0.000 0.309 284 V C -0.319 175.785 176.094 0.016 0.000 1.077 284 V CA -0.341 61.984 62.300 0.041 0.000 0.910 284 V CB 1.637 33.528 31.823 0.113 0.000 1.008 284 V HN 1.285 nan 8.190 nan 0.000 0.424 285 S N 3.717 119.422 115.700 0.008 0.000 2.643 285 S HA 0.694 5.164 4.470 0.000 0.000 0.270 285 S C -1.222 173.389 174.600 0.019 0.000 1.166 285 S CA -0.975 57.229 58.200 0.008 0.000 0.815 285 S CB 1.378 64.582 63.200 0.007 0.000 1.139 285 S HN 0.528 nan 8.310 nan 0.000 0.472 286 L N 1.901 123.138 121.223 0.023 0.000 2.410 286 L HA 0.509 4.849 4.340 0.000 0.000 0.273 286 L C 1.108 178.013 176.870 0.059 0.000 1.152 286 L CA -0.426 54.437 54.840 0.039 0.000 0.855 286 L CB 0.677 42.754 42.059 0.029 0.000 1.129 286 L HN 1.016 nan 8.230 nan 0.000 0.463 287 A N 3.501 126.377 122.820 0.093 0.000 2.466 287 A HA 0.107 4.428 4.320 0.000 0.000 0.238 287 A C -0.050 177.586 177.584 0.087 0.000 1.074 287 A CA -0.528 51.589 52.037 0.134 0.000 0.774 287 A CB 0.066 19.186 19.000 0.200 0.000 1.015 287 A HN 0.706 nan 8.150 nan 0.000 0.498 288 D N 1.002 121.453 120.400 0.085 0.000 2.368 288 D HA 0.224 4.864 4.640 0.000 0.000 0.240 288 D C 0.228 176.547 176.300 0.032 0.000 1.169 288 D CA 0.315 54.345 54.000 0.050 0.000 0.906 288 D CB 0.590 41.417 40.800 0.046 0.000 1.187 288 D HN 0.529 nan 8.370 nan 0.000 0.435 289 K N 1.022 121.434 120.400 0.020 0.000 2.298 289 K HA 0.201 4.521 4.320 0.000 0.000 0.280 289 K C -0.065 176.532 176.600 -0.004 0.000 1.032 289 K CA -0.798 55.493 56.287 0.007 0.000 0.958 289 K CB 0.872 33.376 32.500 0.008 0.000 0.978 289 K HN 0.006 nan 8.250 nan 0.000 0.472 290 K N 3.535 123.925 120.400 -0.018 0.000 2.419 290 K HA 0.101 4.421 4.320 0.000 0.000 0.282 290 K C -1.694 174.894 176.600 -0.019 0.000 1.056 290 K CA -0.932 55.337 56.287 -0.030 0.000 1.035 290 K CB -0.631 31.841 32.500 -0.046 0.000 0.921 290 K HN 0.580 nan 8.250 nan 0.000 0.472 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 291 P CB 0.000 31.694 31.700 -0.011 0.000 0.726