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 1m72_1_C DATA FIRST_RESID 40 DATA SEQUENCE RVARMPVDRN APYYNMNHKH RGMAIIFNHE HFDIHSLKSR TGTNVDSDNL DATA SEQUENCE SKVLKTLGFK VTVFPNLKSE EINKFIQQTA EMDHSDADCL LVAVLTHGEL DATA SEQUENCE GMLYAKDTHY KPDNLWYYFT ADKCPTLAGK PKLFFIQACQ GDRLDGGITL DATA SEQUENCE SRXXXXXXXX XSYRIPVHAD FLIAFSTVPG YFSWRNTTRG SWFMQALCEE DATA SEQUENCE LRYAGTERDI LTLLTFVCQK VALDFESNAP DSAMMHQQKQ VPCITSMLTR DATA SEQUENCE LLVFGKKQSH L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.299 176.300 -0.002 0.000 0.893 40 R CA 0.000 56.102 56.100 0.004 0.000 0.921 40 R CB 0.000 30.304 30.300 0.006 0.000 0.687 41 V N 0.368 120.280 119.914 -0.003 0.000 2.686 41 V HA 0.959 5.023 4.120 -0.093 0.000 0.306 41 V C -0.186 175.901 176.094 -0.011 0.000 1.065 41 V CA -0.759 61.533 62.300 -0.013 0.000 0.894 41 V CB 1.379 33.196 31.823 -0.011 0.000 1.004 41 V HN 1.553 nan 8.190 nan 0.000 0.424 42 A N 4.071 126.876 122.820 -0.026 0.000 2.430 42 A HA 0.911 5.175 4.320 -0.093 0.000 0.300 42 A C 0.087 177.657 177.584 -0.024 0.000 1.124 42 A CA -0.937 51.092 52.037 -0.013 0.000 0.766 42 A CB 1.181 20.177 19.000 -0.006 0.000 1.328 42 A HN 1.182 nan 8.150 nan 0.000 0.424 43 R N 1.501 122.002 120.500 0.002 0.000 2.489 43 R HA 0.207 4.492 4.340 -0.093 0.000 0.287 43 R C -0.100 176.200 176.300 -0.000 0.000 1.053 43 R CA -0.094 56.012 56.100 0.010 0.000 1.036 43 R CB 0.186 30.512 30.300 0.043 0.000 0.966 43 R HN 0.820 nan 8.270 nan 0.000 0.432 44 M N 8.399 127.988 119.600 -0.018 0.000 2.251 44 M HA 0.152 4.576 4.480 -0.093 0.000 0.346 44 M C -1.627 174.721 176.300 0.080 0.000 1.499 44 M CA -1.377 53.909 55.300 -0.024 0.000 1.128 44 M CB 1.195 33.772 32.600 -0.039 0.000 1.809 44 M HN 0.556 nan 8.290 nan 0.000 0.464 45 P HA 0.095 nan 4.420 nan 0.000 0.245 45 P C -0.090 177.331 177.300 0.202 0.000 1.203 45 P CA 0.398 63.623 63.100 0.208 0.000 0.792 45 P CB 0.512 32.359 31.700 0.244 0.000 0.997 46 V N 0.566 120.607 119.914 0.213 0.000 3.216 46 V HA 0.319 4.384 4.120 -0.093 0.000 0.302 46 V C -1.649 174.578 176.094 0.222 0.000 1.286 46 V CA -1.018 61.395 62.300 0.188 0.000 1.048 46 V CB 2.449 34.389 31.823 0.194 0.000 1.081 46 V HN 0.062 nan 8.190 nan 0.000 0.442 47 D N 3.786 124.266 120.400 0.134 0.000 2.344 47 D HA 0.170 4.754 4.640 -0.093 0.000 0.244 47 D C 0.931 177.203 176.300 -0.047 0.000 1.134 47 D CA -0.328 53.739 54.000 0.112 0.000 0.930 47 D CB 1.490 42.319 40.800 0.050 0.000 1.175 47 D HN 0.686 nan 8.370 nan 0.000 0.437 48 R N 1.232 121.572 120.500 -0.266 0.000 2.168 48 R HA -0.223 4.061 4.340 -0.093 0.000 0.242 48 R C 0.858 176.875 176.300 -0.471 0.000 1.123 48 R CA 1.933 57.515 56.100 -0.863 0.000 0.928 48 R CB -0.221 29.675 30.300 -0.674 0.000 0.873 48 R HN 0.528 nan 8.270 nan 0.000 0.434 49 N N 0.317 118.865 118.700 -0.253 0.000 2.322 49 N HA 0.095 4.779 4.740 -0.093 0.000 0.216 49 N C -0.673 174.764 175.510 -0.122 0.000 1.144 49 N CA 0.491 53.437 53.050 -0.173 0.000 0.830 49 N CB 0.856 39.269 38.487 -0.124 0.000 1.034 49 N HN 0.256 nan 8.380 nan 0.000 0.484 50 A N 1.704 124.461 122.820 -0.106 0.000 2.488 50 A HA 0.234 4.498 4.320 -0.093 0.000 0.249 50 A C -1.066 176.454 177.584 -0.108 0.000 1.083 50 A CA -0.748 51.255 52.037 -0.057 0.000 0.768 50 A CB 0.449 19.444 19.000 -0.008 0.000 1.017 50 A HN -0.003 nan 8.150 nan 0.000 0.496 51 P HA -0.026 nan 4.420 nan 0.000 0.221 51 P C -0.574 176.450 177.300 -0.461 0.000 1.150 51 P CA 1.291 64.245 63.100 -0.244 0.000 0.800 51 P CB 0.045 31.657 31.700 -0.148 0.000 0.787 52 Y N -3.027 117.188 120.300 -0.142 0.000 2.485 52 Y HA 0.385 4.880 4.550 -0.093 0.000 0.345 52 Y C 0.550 176.367 175.900 -0.138 0.000 0.998 52 Y CA -1.424 56.589 58.100 -0.146 0.000 1.059 52 Y CB 0.522 38.951 38.460 -0.052 0.000 1.234 52 Y HN -0.210 nan 8.280 nan 0.000 0.461 53 Y N 1.060 121.445 120.300 0.141 0.000 2.511 53 Y HA -0.026 4.469 4.550 -0.092 0.000 0.347 53 Y C 0.831 176.809 175.900 0.129 0.000 1.257 53 Y CA -0.021 58.143 58.100 0.107 0.000 1.469 53 Y CB 0.345 38.844 38.460 0.065 0.000 1.353 53 Y HN 0.527 nan 8.280 nan 0.000 0.617 54 N N 2.511 121.402 118.700 0.317 0.000 2.415 54 N HA 0.076 4.760 4.740 -0.093 0.000 0.246 54 N C -0.654 175.004 175.510 0.246 0.000 1.078 54 N CA -0.123 53.052 53.050 0.209 0.000 0.942 54 N CB 0.233 38.813 38.487 0.155 0.000 1.140 54 N HN 0.447 nan 8.380 nan 0.000 0.501 55 M N 2.350 122.051 119.600 0.168 0.000 2.738 55 M HA 0.207 4.632 4.480 -0.093 0.000 0.295 55 M C -0.174 176.181 176.300 0.091 0.000 1.266 55 M CA -0.027 55.374 55.300 0.169 0.000 0.985 55 M CB -0.647 32.038 32.600 0.141 0.000 1.365 55 M HN 0.380 nan 8.290 nan 0.000 0.492 56 N N 0.188 118.892 118.700 0.007 0.000 2.328 56 N HA 0.119 4.803 4.740 -0.093 0.000 0.247 56 N C 0.113 175.530 175.510 -0.156 0.000 1.165 56 N CA -0.015 52.991 53.050 -0.072 0.000 0.873 56 N CB 0.509 38.940 38.487 -0.094 0.000 1.125 56 N HN 0.424 nan 8.380 nan 0.000 0.513 57 H N 0.945 120.003 119.070 -0.021 0.000 2.660 57 H HA 0.126 4.626 4.556 -0.092 0.000 0.374 57 H C 1.114 176.374 175.328 -0.113 0.000 1.291 57 H CA 0.272 56.293 56.048 -0.044 0.000 1.437 57 H CB 1.761 31.514 29.762 -0.014 0.000 1.509 57 H HN -0.035 nan 8.280 nan 0.000 0.614 58 K N 0.138 120.478 120.400 -0.101 0.000 2.063 58 K HA -0.092 4.172 4.320 -0.093 0.000 0.208 58 K C 0.194 176.521 176.600 -0.454 0.000 1.048 58 K CA 1.265 57.343 56.287 -0.349 0.000 0.928 58 K CB 0.025 32.163 32.500 -0.604 0.000 0.713 58 K HN 0.465 nan 8.250 nan 0.000 0.442 59 H N -1.059 118.041 119.070 0.050 0.000 2.569 59 H HA 0.169 4.670 4.556 -0.093 0.000 0.357 59 H C 0.585 175.886 175.328 -0.045 0.000 1.153 59 H CA -0.596 55.450 56.048 -0.004 0.000 1.193 59 H CB 1.925 31.685 29.762 -0.003 0.000 1.602 59 H HN -0.074 nan 8.280 nan 0.000 0.523 60 R N 1.805 122.285 120.500 -0.034 0.000 2.081 60 R HA 0.032 4.317 4.340 -0.093 0.000 0.235 60 R C 0.458 176.626 176.300 -0.221 0.000 1.131 60 R CA 1.473 57.416 56.100 -0.262 0.000 0.960 60 R CB -0.001 29.910 30.300 -0.649 0.000 0.856 60 R HN 0.980 nan 8.270 nan 0.000 0.436 61 G N -1.849 106.895 108.800 -0.094 0.000 2.353 61 G HA2 -0.072 3.833 3.960 -0.093 0.000 0.615 61 G HA3 -0.072 3.833 3.960 -0.093 0.000 0.615 61 G C -0.991 174.003 174.900 0.157 0.000 1.280 61 G CA -0.439 44.692 45.100 0.052 0.000 1.000 61 G HN 0.136 nan 8.290 nan 0.000 0.516 62 M N 0.580 120.300 119.600 0.200 0.000 2.250 62 M HA 0.565 4.990 4.480 -0.093 0.000 0.344 62 M C 0.532 176.942 176.300 0.184 0.000 1.150 62 M CA 0.195 55.602 55.300 0.179 0.000 1.147 62 M CB 1.511 34.202 32.600 0.151 0.000 1.498 62 M HN 1.320 nan 8.290 nan 0.000 0.461 63 A N 4.821 127.668 122.820 0.046 0.000 2.375 63 A HA 0.694 4.958 4.320 -0.093 0.000 0.291 63 A C -0.714 176.779 177.584 -0.151 0.000 1.160 63 A CA -0.776 51.150 52.037 -0.186 0.000 0.747 63 A CB 0.485 19.216 19.000 -0.447 0.000 1.170 63 A HN 0.904 nan 8.150 nan 0.000 0.458 64 I N 0.560 121.062 120.570 -0.113 0.000 2.378 64 I HA 0.670 4.785 4.170 -0.093 0.000 0.291 64 I C -1.014 174.999 176.117 -0.175 0.000 0.992 64 I CA -0.672 60.546 61.300 -0.138 0.000 1.154 64 I CB 1.363 39.375 38.000 0.019 0.000 1.315 64 I HN 0.405 nan 8.210 nan 0.000 0.448 65 I N 6.260 126.660 120.570 -0.284 0.000 2.330 65 I HA 0.336 4.450 4.170 -0.093 0.000 0.289 65 I C -0.952 175.013 176.117 -0.254 0.000 1.001 65 I CA -0.350 60.845 61.300 -0.175 0.000 1.193 65 I CB 1.230 39.139 38.000 -0.151 0.000 1.345 65 I HN 0.472 nan 8.210 nan 0.000 0.461 66 F N 5.230 125.293 119.950 0.187 0.000 2.313 66 F HA 0.287 4.760 4.527 -0.090 0.000 0.369 66 F C 0.673 176.545 175.800 0.120 0.000 1.109 66 F CA -0.406 57.709 58.000 0.192 0.000 1.132 66 F CB 0.465 39.662 39.000 0.329 0.000 1.291 66 F HN 0.464 nan 8.300 nan 0.000 0.496 67 N N 3.731 122.458 118.700 0.046 0.000 2.437 67 N HA 0.157 4.842 4.740 -0.093 0.000 0.259 67 N C -1.196 174.195 175.510 -0.199 0.000 0.983 67 N CA -0.444 52.601 53.050 -0.007 0.000 0.937 67 N CB 0.484 38.940 38.487 -0.052 0.000 1.122 67 N HN 0.602 nan 8.380 nan 0.000 0.499 68 H N 2.538 121.649 119.070 0.067 0.000 2.551 68 H HA 0.082 4.586 4.556 -0.087 0.000 0.321 68 H C 0.052 175.266 175.328 -0.190 0.000 1.028 68 H CA -0.275 55.726 56.048 -0.078 0.000 1.215 68 H CB 2.143 31.936 29.762 0.053 0.000 1.414 68 H HN 0.747 nan 8.280 nan 0.000 0.480 69 E N 2.204 122.216 120.200 -0.312 0.000 2.372 69 E HA 0.026 4.321 4.350 -0.093 0.000 0.201 69 E C -0.326 175.893 176.600 -0.635 0.000 0.938 69 E CA 0.160 56.288 56.400 -0.454 0.000 0.944 69 E CB 0.820 30.154 29.700 -0.610 0.000 0.937 69 E HN 0.552 nan 8.360 nan 0.000 0.495 70 H N -1.159 117.709 119.070 -0.337 0.000 2.851 70 H HA 0.333 4.833 4.556 -0.094 0.000 0.372 70 H C -1.334 173.668 175.328 -0.542 0.000 1.158 70 H CA -0.563 55.364 56.048 -0.202 0.000 1.159 70 H CB 1.065 30.784 29.762 -0.070 0.000 1.757 70 H HN -0.070 nan 8.280 nan 0.000 0.546 71 F N 0.136 120.223 119.950 0.228 0.000 2.576 71 F HA 0.204 4.688 4.527 -0.070 0.000 0.313 71 F C 0.905 176.778 175.800 0.121 0.000 1.078 71 F CA -0.853 57.247 58.000 0.166 0.000 0.921 71 F CB 1.460 40.530 39.000 0.116 0.000 1.232 71 F HN 0.366 nan 8.300 nan 0.000 0.459 72 D N 1.999 122.564 120.400 0.276 0.000 2.319 72 D HA 0.167 4.752 4.640 -0.093 0.000 0.230 72 D C 0.250 176.663 176.300 0.187 0.000 1.094 72 D CA 0.740 54.855 54.000 0.192 0.000 0.856 72 D CB 0.121 41.010 40.800 0.149 0.000 0.915 72 D HN 0.281 nan 8.370 nan 0.000 0.517 73 I N 0.924 121.618 120.570 0.207 0.000 2.306 73 I HA 0.037 4.151 4.170 -0.093 0.000 0.288 73 I C 1.606 177.776 176.117 0.088 0.000 1.036 73 I CA -0.575 60.795 61.300 0.117 0.000 1.221 73 I CB 1.269 39.276 38.000 0.012 0.000 1.385 73 I HN -0.125 nan 8.210 nan 0.000 0.472 74 H N 4.808 123.892 119.070 0.022 0.000 2.330 74 H HA -0.295 4.203 4.556 -0.097 0.000 0.290 74 H C 2.223 177.535 175.328 -0.027 0.000 1.111 74 H CA 2.663 58.716 56.048 0.009 0.000 1.226 74 H CB 0.286 30.052 29.762 0.006 0.000 1.355 74 H HN 0.663 nan 8.280 nan 0.000 0.485 75 S N -0.271 115.370 115.700 -0.098 0.000 2.474 75 S HA -0.022 4.392 4.470 -0.093 0.000 0.235 75 S C 0.804 175.236 174.600 -0.279 0.000 0.997 75 S CA 0.368 58.451 58.200 -0.194 0.000 0.949 75 S CB -0.239 62.886 63.200 -0.125 0.000 0.766 75 S HN 0.292 nan 8.310 nan 0.000 0.517 76 L N 2.039 123.088 121.223 -0.290 0.000 2.276 76 L HA 0.413 4.697 4.340 -0.093 0.000 0.286 76 L C 0.224 177.028 176.870 -0.110 0.000 1.061 76 L CA -0.584 54.023 54.840 -0.389 0.000 0.807 76 L CB 1.151 42.830 42.059 -0.633 0.000 1.177 76 L HN 0.062 nan 8.230 nan 0.000 0.429 77 K N 1.530 121.888 120.400 -0.071 0.000 2.107 77 K HA 0.310 4.575 4.320 -0.093 0.000 0.251 77 K C 0.093 176.896 176.600 0.339 0.000 1.012 77 K CA -0.597 55.756 56.287 0.110 0.000 0.920 77 K CB 1.034 33.562 32.500 0.048 0.000 1.033 77 K HN 0.464 nan 8.250 nan 0.000 0.478 78 S N 0.867 116.746 115.700 0.298 0.000 2.568 78 S HA 0.046 4.460 4.470 -0.093 0.000 0.282 78 S C 0.322 175.052 174.600 0.216 0.000 1.338 78 S CA -0.161 58.237 58.200 0.330 0.000 1.045 78 S CB 0.333 63.754 63.200 0.369 0.000 0.873 78 S HN 0.366 nan 8.310 nan 0.000 0.516 79 R N 1.976 122.546 120.500 0.117 0.000 4.048 79 R HA 0.127 4.412 4.340 -0.093 0.000 0.290 79 R C -0.225 176.082 176.300 0.011 0.000 1.519 79 R CA -0.169 55.952 56.100 0.035 0.000 1.446 79 R CB -0.212 30.068 30.300 -0.032 0.000 1.455 79 R HN 0.512 nan 8.270 nan 0.000 0.706 80 T N 0.495 115.076 114.554 0.046 0.000 2.849 80 T HA 0.048 4.342 4.350 -0.093 0.000 0.289 80 T C 1.438 176.168 174.700 0.050 0.000 1.010 80 T CA 1.541 63.671 62.100 0.050 0.000 1.161 80 T CB 0.798 69.714 68.868 0.079 0.000 0.989 80 T HN 0.817 nan 8.240 nan 0.000 0.523 81 G N 2.606 111.431 108.800 0.041 0.000 2.213 81 G HA2 -0.311 3.593 3.960 -0.093 0.000 0.226 81 G HA3 -0.311 3.593 3.960 -0.093 0.000 0.226 81 G C 1.116 176.040 174.900 0.041 0.000 0.992 81 G CA 0.609 45.741 45.100 0.053 0.000 0.632 81 G HN 0.813 nan 8.290 nan 0.000 0.511 82 T N 0.083 114.648 114.554 0.019 0.000 2.915 82 T HA -0.032 4.263 4.350 -0.093 0.000 0.269 82 T C 2.047 176.748 174.700 0.003 0.000 1.071 82 T CA 2.144 64.255 62.100 0.017 0.000 1.132 82 T CB -0.444 68.427 68.868 0.006 0.000 0.878 82 T HN 0.621 nan 8.240 nan 0.000 0.479 83 N N -0.099 118.594 118.700 -0.011 0.000 2.244 83 N HA -0.058 4.626 4.740 -0.093 0.000 0.183 83 N C 1.811 177.317 175.510 -0.006 0.000 1.016 83 N CA 0.937 53.977 53.050 -0.018 0.000 0.866 83 N CB -0.035 38.442 38.487 -0.017 0.000 0.980 83 N HN 0.202 nan 8.380 nan 0.000 0.430 84 V N 1.595 121.517 119.914 0.013 0.000 2.295 84 V HA -0.229 3.835 4.120 -0.093 0.000 0.246 84 V C 1.577 177.677 176.094 0.011 0.000 1.049 84 V CA 1.725 64.036 62.300 0.019 0.000 1.024 84 V CB -0.456 31.393 31.823 0.042 0.000 0.648 84 V HN 0.243 nan 8.190 nan 0.000 0.447 85 D N -0.288 120.124 120.400 0.019 0.000 2.104 85 D HA -0.169 4.415 4.640 -0.093 0.000 0.194 85 D C 2.441 178.727 176.300 -0.022 0.000 0.994 85 D CA 1.866 55.871 54.000 0.008 0.000 0.830 85 D CB -0.377 40.443 40.800 0.032 0.000 0.959 85 D HN 0.383 nan 8.370 nan 0.000 0.452 86 S N -0.084 115.602 115.700 -0.023 0.000 2.368 86 S HA -0.158 4.256 4.470 -0.093 0.000 0.225 86 S C 1.405 175.965 174.600 -0.067 0.000 1.030 86 S CA 1.382 59.553 58.200 -0.049 0.000 0.999 86 S CB -0.156 63.013 63.200 -0.051 0.000 0.844 86 S HN 0.080 nan 8.310 nan 0.000 0.459 87 D N 1.125 121.494 120.400 -0.051 0.000 2.117 87 D HA -0.048 4.536 4.640 -0.093 0.000 0.198 87 D C 1.948 178.216 176.300 -0.054 0.000 0.982 87 D CA 0.785 54.754 54.000 -0.052 0.000 0.828 87 D CB -0.699 40.080 40.800 -0.035 0.000 0.967 87 D HN 0.349 nan 8.370 nan 0.000 0.464 88 N N 0.391 119.064 118.700 -0.045 0.000 2.084 88 N HA -0.122 4.563 4.740 -0.093 0.000 0.190 88 N C 1.739 177.201 175.510 -0.079 0.000 1.030 88 N CA 0.540 53.562 53.050 -0.046 0.000 0.849 88 N CB -0.356 38.113 38.487 -0.030 0.000 1.012 88 N HN 0.115 nan 8.380 nan 0.000 0.423 89 L N 0.316 121.478 121.223 -0.102 0.000 2.056 89 L HA 0.004 4.288 4.340 -0.093 0.000 0.207 89 L C 2.395 179.170 176.870 -0.159 0.000 1.078 89 L CA 1.625 56.371 54.840 -0.156 0.000 0.749 89 L CB -1.268 40.687 42.059 -0.174 0.000 0.901 89 L HN 0.118 nan 8.230 nan 0.000 0.433 90 S N -0.793 114.829 115.700 -0.131 0.000 2.368 90 S HA -0.271 4.144 4.470 -0.093 0.000 0.225 90 S C 2.198 176.739 174.600 -0.098 0.000 1.030 90 S CA 1.807 59.930 58.200 -0.128 0.000 0.999 90 S CB -0.304 62.826 63.200 -0.117 0.000 0.844 90 S HN 0.533 nan 8.310 nan 0.000 0.459 91 K N 0.241 120.594 120.400 -0.078 0.000 2.001 91 K HA -0.037 4.228 4.320 -0.093 0.000 0.208 91 K C 2.080 178.648 176.600 -0.054 0.000 1.048 91 K CA 1.544 57.799 56.287 -0.053 0.000 0.932 91 K CB -0.591 31.886 32.500 -0.039 0.000 0.715 91 K HN 0.290 nan 8.250 nan 0.000 0.437 92 V N 1.580 121.451 119.914 -0.071 0.000 2.490 92 V HA -0.181 3.884 4.120 -0.093 0.000 0.250 92 V C 1.979 178.019 176.094 -0.090 0.000 1.061 92 V CA 1.451 63.707 62.300 -0.072 0.000 1.064 92 V CB -0.195 31.580 31.823 -0.080 0.000 0.670 92 V HN 0.340 nan 8.190 nan 0.000 0.461 93 L N -0.626 120.525 121.223 -0.120 0.000 2.141 93 L HA -0.147 4.138 4.340 -0.093 0.000 0.209 93 L C 2.615 179.494 176.870 0.014 0.000 1.094 93 L CA 1.687 56.470 54.840 -0.095 0.000 0.763 93 L CB -0.573 41.328 42.059 -0.264 0.000 0.908 93 L HN 0.284 nan 8.230 nan 0.000 0.437 94 K N -0.153 120.232 120.400 -0.025 0.000 2.057 94 K HA -0.151 4.114 4.320 -0.093 0.000 0.206 94 K C 2.111 178.679 176.600 -0.053 0.000 1.050 94 K CA 1.897 58.181 56.287 -0.005 0.000 0.935 94 K CB -0.304 32.203 32.500 0.011 0.000 0.715 94 K HN 0.400 nan 8.250 nan 0.000 0.439 95 T N -0.491 114.040 114.554 -0.038 0.000 2.977 95 T HA -0.077 4.218 4.350 -0.093 0.000 0.271 95 T C 1.483 176.031 174.700 -0.254 0.000 1.105 95 T CA 0.856 62.932 62.100 -0.040 0.000 1.116 95 T CB -0.178 68.695 68.868 0.009 0.000 0.878 95 T HN 0.093 nan 8.240 nan 0.000 0.509 96 L N 0.392 121.467 121.223 -0.247 0.000 2.629 96 L HA 0.437 4.722 4.340 -0.093 0.000 0.230 96 L C 2.046 178.612 176.870 -0.506 0.000 1.151 96 L CA 0.326 54.962 54.840 -0.340 0.000 0.924 96 L CB -0.246 41.617 42.059 -0.327 0.000 1.137 96 L HN 0.587 nan 8.230 nan 0.000 0.457 97 G N -0.557 107.895 108.800 -0.581 0.000 2.213 97 G HA2 -0.293 3.611 3.960 -0.093 0.000 0.236 97 G HA3 -0.293 3.611 3.960 -0.093 0.000 0.236 97 G C 0.249 174.964 174.900 -0.309 0.000 0.991 97 G CA -0.524 44.269 45.100 -0.511 0.000 0.629 97 G HN 0.165 nan 8.290 nan 0.000 0.517 98 F N 1.628 121.448 119.950 -0.217 0.000 2.563 98 F HA 0.372 4.844 4.527 -0.091 0.000 0.363 98 F C 1.211 176.944 175.800 -0.111 0.000 1.123 98 F CA 0.491 58.400 58.000 -0.153 0.000 1.307 98 F CB 0.754 39.643 39.000 -0.186 0.000 1.115 98 F HN -0.092 nan 8.300 nan 0.000 0.592 99 K N 3.780 124.247 120.400 0.111 0.000 2.263 99 K HA 0.362 4.627 4.320 -0.093 0.000 0.282 99 K C -1.227 175.379 176.600 0.009 0.000 1.089 99 K CA -0.303 55.998 56.287 0.023 0.000 0.907 99 K CB 0.592 33.078 32.500 -0.024 0.000 1.148 99 K HN 0.419 nan 8.250 nan 0.000 0.470 100 V N 3.704 123.594 119.914 -0.040 0.000 2.465 100 V HA 0.237 4.301 4.120 -0.093 0.000 0.279 100 V C -0.010 175.969 176.094 -0.193 0.000 1.045 100 V CA -0.347 61.886 62.300 -0.112 0.000 0.938 100 V CB 1.597 33.346 31.823 -0.124 0.000 0.986 100 V HN 0.747 nan 8.190 nan 0.000 0.467 101 T N 4.132 118.522 114.554 -0.274 0.000 2.840 101 T HA 0.466 4.761 4.350 -0.093 0.000 0.287 101 T C -0.465 173.866 174.700 -0.614 0.000 0.991 101 T CA -0.380 61.434 62.100 -0.476 0.000 0.964 101 T CB 1.530 70.049 68.868 -0.582 0.000 0.954 101 T HN 0.317 nan 8.240 nan 0.000 0.438 102 V N 4.249 123.803 119.914 -0.600 0.000 2.407 102 V HA 0.490 4.555 4.120 -0.093 0.000 0.278 102 V C -0.731 174.940 176.094 -0.704 0.000 1.037 102 V CA -0.627 61.362 62.300 -0.517 0.000 0.900 102 V CB 0.585 32.222 31.823 -0.310 0.000 0.983 102 V HN 0.817 nan 8.190 nan 0.000 0.459 103 F N 6.536 126.253 119.950 -0.388 0.000 2.382 103 F HA 0.472 4.943 4.527 -0.093 0.000 0.361 103 F C -2.197 173.486 175.800 -0.195 0.000 1.109 103 F CA -2.420 55.397 58.000 -0.305 0.000 1.031 103 F CB 1.918 40.701 39.000 -0.362 0.000 1.234 103 F HN 0.337 nan 8.300 nan 0.000 0.445 104 P HA 0.128 nan 4.420 nan 0.000 0.287 104 P C -0.534 176.721 177.300 -0.075 0.000 1.281 104 P CA -0.305 62.753 63.100 -0.070 0.000 0.781 104 P CB 0.668 32.332 31.700 -0.060 0.000 0.903 105 N N 1.209 119.757 118.700 -0.254 0.000 2.705 105 N HA -0.167 4.518 4.740 -0.093 0.000 0.255 105 N C -0.311 175.228 175.510 0.049 0.000 1.008 105 N CA 0.789 53.735 53.050 -0.172 0.000 0.742 105 N CB -1.400 37.047 38.487 -0.068 0.000 0.906 105 N HN 0.506 nan 8.380 nan 0.000 0.541 106 L N 0.098 121.404 121.223 0.138 0.000 2.439 106 L HA 0.222 4.507 4.340 -0.093 0.000 0.261 106 L C 1.295 178.353 176.870 0.313 0.000 1.153 106 L CA -0.205 54.796 54.840 0.268 0.000 0.808 106 L CB 0.598 42.856 42.059 0.332 0.000 1.126 106 L HN -0.017 nan 8.230 nan 0.000 0.460 107 K N 0.034 120.548 120.400 0.189 0.000 2.126 107 K HA 0.069 4.333 4.320 -0.093 0.000 0.257 107 K C 0.986 177.636 176.600 0.083 0.000 1.007 107 K CA -0.177 56.194 56.287 0.141 0.000 0.928 107 K CB 1.322 33.870 32.500 0.079 0.000 1.013 107 K HN 0.543 nan 8.250 nan 0.000 0.473 108 S N 1.635 117.370 115.700 0.059 0.000 2.402 108 S HA -0.178 4.236 4.470 -0.093 0.000 0.233 108 S C 1.108 175.618 174.600 -0.150 0.000 1.030 108 S CA 1.857 60.023 58.200 -0.057 0.000 1.003 108 S CB -0.067 63.138 63.200 0.009 0.000 0.813 108 S HN 0.553 nan 8.310 nan 0.000 0.477 109 E N 0.989 121.131 120.200 -0.097 0.000 2.158 109 E HA 0.020 4.315 4.350 -0.093 0.000 0.191 109 E C 1.984 178.480 176.600 -0.173 0.000 0.982 109 E CA 0.972 57.292 56.400 -0.132 0.000 0.823 109 E CB -0.274 29.367 29.700 -0.099 0.000 0.766 109 E HN 0.644 nan 8.360 nan 0.000 0.468 110 E N 0.602 120.722 120.200 -0.133 0.000 2.072 110 E HA -0.099 4.195 4.350 -0.093 0.000 0.191 110 E C 1.999 178.515 176.600 -0.141 0.000 0.985 110 E CA 0.759 57.049 56.400 -0.184 0.000 0.801 110 E CB -0.127 29.558 29.700 -0.024 0.000 0.750 110 E HN 0.234 nan 8.360 nan 0.000 0.452 111 I N 1.789 122.301 120.570 -0.097 0.000 2.127 111 I HA -0.323 3.791 4.170 -0.093 0.000 0.241 111 I C 2.571 178.527 176.117 -0.268 0.000 1.075 111 I CA 1.017 62.181 61.300 -0.227 0.000 1.334 111 I CB -0.459 37.240 38.000 -0.501 0.000 1.040 111 I HN 0.209 nan 8.210 nan 0.000 0.405 112 N N 1.536 120.054 118.700 -0.304 0.000 2.149 112 N HA -0.262 4.422 4.740 -0.093 0.000 0.188 112 N C 1.918 177.261 175.510 -0.277 0.000 1.019 112 N CA 1.601 54.485 53.050 -0.276 0.000 0.857 112 N CB -0.038 38.308 38.487 -0.235 0.000 0.997 112 N HN 0.371 nan 8.380 nan 0.000 0.426 113 K N -0.318 119.912 120.400 -0.283 0.000 2.026 113 K HA -0.131 4.133 4.320 -0.093 0.000 0.208 113 K C 1.889 178.339 176.600 -0.250 0.000 1.048 113 K CA 1.118 57.213 56.287 -0.321 0.000 0.929 113 K CB -0.278 31.960 32.500 -0.436 0.000 0.713 113 K HN 0.021 nan 8.250 nan 0.000 0.439 114 F N 1.696 121.555 119.950 -0.152 0.000 2.171 114 F HA -0.160 4.311 4.527 -0.094 0.000 0.300 114 F C 2.288 178.094 175.800 0.009 0.000 1.090 114 F CA 0.658 58.591 58.000 -0.112 0.000 1.293 114 F CB -0.355 38.440 39.000 -0.341 0.000 1.013 114 F HN 0.029 nan 8.300 nan 0.000 0.486 115 I N 0.026 120.699 120.570 0.173 0.000 2.127 115 I HA -0.305 3.810 4.170 -0.093 0.000 0.241 115 I C 2.309 178.404 176.117 -0.038 0.000 1.075 115 I CA 1.577 62.992 61.300 0.192 0.000 1.334 115 I CB -1.309 36.738 38.000 0.079 0.000 1.040 115 I HN 0.289 nan 8.210 nan 0.000 0.405 116 Q N -0.058 119.538 119.800 -0.340 0.000 2.124 116 Q HA -0.247 4.038 4.340 -0.093 0.000 0.202 116 Q C 2.212 178.126 176.000 -0.143 0.000 0.977 116 Q CA 1.387 56.905 55.803 -0.475 0.000 0.850 116 Q CB -0.136 28.252 28.738 -0.583 0.000 0.901 116 Q HN 0.592 nan 8.270 nan 0.000 0.429 117 Q N -0.345 119.438 119.800 -0.028 0.000 2.050 117 Q HA -0.142 4.142 4.340 -0.093 0.000 0.202 117 Q C 2.127 178.220 176.000 0.155 0.000 0.980 117 Q CA 1.810 57.654 55.803 0.068 0.000 0.840 117 Q CB -0.017 28.803 28.738 0.137 0.000 0.898 117 Q HN 0.346 nan 8.270 nan 0.000 0.424 118 T N 0.716 115.425 114.554 0.259 0.000 2.720 118 T HA -0.189 4.105 4.350 -0.093 0.000 0.268 118 T C 1.822 176.859 174.700 0.561 0.000 1.037 118 T CA 1.300 63.649 62.100 0.415 0.000 1.144 118 T CB -0.325 68.866 68.868 0.537 0.000 0.864 118 T HN 0.404 nan 8.240 nan 0.000 0.444 119 A N 1.225 124.286 122.820 0.401 0.000 2.070 119 A HA -0.075 4.189 4.320 -0.093 0.000 0.220 119 A C 2.021 179.746 177.584 0.235 0.000 1.159 119 A CA 1.202 53.412 52.037 0.287 0.000 0.656 119 A CB -0.378 18.455 19.000 -0.279 0.000 0.800 119 A HN 0.583 nan 8.150 nan 0.000 0.453 120 E N -0.958 119.337 120.200 0.158 0.000 2.474 120 E HA 0.148 4.442 4.350 -0.093 0.000 0.194 120 E C 0.286 176.939 176.600 0.088 0.000 1.041 120 E CA -0.325 56.135 56.400 0.101 0.000 0.874 120 E CB 0.035 29.764 29.700 0.047 0.000 0.914 120 E HN 0.637 nan 8.360 nan 0.000 0.498 121 M N 1.023 120.677 119.600 0.090 0.000 2.202 121 M HA 0.041 4.466 4.480 -0.093 0.000 0.316 121 M C 0.276 176.503 176.300 -0.121 0.000 1.138 121 M CA -0.114 55.144 55.300 -0.070 0.000 1.151 121 M CB 0.485 32.962 32.600 -0.206 0.000 1.422 121 M HN -0.203 nan 8.290 nan 0.000 0.471 122 D N 0.350 120.659 120.400 -0.152 0.000 2.347 122 D HA 0.079 4.663 4.640 -0.093 0.000 0.235 122 D C 0.006 176.210 176.300 -0.160 0.000 1.149 122 D CA 0.118 54.075 54.000 -0.071 0.000 0.850 122 D CB 0.406 41.191 40.800 -0.025 0.000 1.061 122 D HN 0.504 nan 8.370 nan 0.000 0.487 123 H N 2.440 121.543 119.070 0.055 0.000 2.505 123 H HA 0.109 4.610 4.556 -0.092 0.000 0.289 123 H C 1.448 176.780 175.328 0.006 0.000 1.052 123 H CA -0.107 55.961 56.048 0.032 0.000 1.156 123 H CB 0.577 30.354 29.762 0.024 0.000 1.507 123 H HN 0.328 nan 8.280 nan 0.000 0.548 124 S N 0.726 116.488 115.700 0.104 0.000 2.380 124 S HA -0.148 4.267 4.470 -0.093 0.000 0.229 124 S C 1.198 175.866 174.600 0.114 0.000 1.043 124 S CA 1.458 59.713 58.200 0.092 0.000 1.038 124 S CB -0.006 63.246 63.200 0.087 0.000 0.872 124 S HN 0.474 nan 8.310 nan 0.000 0.456 125 D N 1.030 121.509 120.400 0.131 0.000 2.336 125 D HA 0.422 5.006 4.640 -0.093 0.000 0.228 125 D C 0.066 176.463 176.300 0.161 0.000 1.120 125 D CA 0.105 54.212 54.000 0.178 0.000 0.839 125 D CB 0.202 41.108 40.800 0.177 0.000 0.932 125 D HN 0.323 nan 8.370 nan 0.000 0.509 126 A N 0.268 123.096 122.820 0.014 0.000 2.340 126 A HA 0.355 4.620 4.320 -0.093 0.000 0.331 126 A C 0.692 178.061 177.584 -0.358 0.000 1.140 126 A CA -0.644 51.377 52.037 -0.026 0.000 0.801 126 A CB 1.495 20.545 19.000 0.084 0.000 1.234 126 A HN -0.195 nan 8.150 nan 0.000 0.469 127 D N -0.103 120.197 120.400 -0.166 0.000 2.194 127 D HA 0.041 4.625 4.640 -0.093 0.000 0.204 127 D C 0.920 177.131 176.300 -0.149 0.000 0.964 127 D CA 2.034 55.954 54.000 -0.133 0.000 0.846 127 D CB -0.137 40.710 40.800 0.078 0.000 0.962 127 D HN 0.794 nan 8.370 nan 0.000 0.490 128 C N -1.431 117.811 119.300 -0.097 0.000 3.266 128 C HA 0.774 5.179 4.460 -0.093 0.000 0.369 128 C C -1.718 173.245 174.990 -0.044 0.000 1.580 128 C CA -1.268 57.699 59.018 -0.086 0.000 1.165 128 C CB 0.826 28.579 27.740 0.021 0.000 1.835 128 C HN 0.139 nan 8.230 nan 0.000 0.433 129 L N 0.692 121.851 121.223 -0.107 0.000 2.431 129 L HA 0.898 5.183 4.340 -0.093 0.000 0.266 129 L C -1.517 175.218 176.870 -0.226 0.000 0.978 129 L CA -0.550 54.184 54.840 -0.178 0.000 0.822 129 L CB 1.727 43.503 42.059 -0.471 0.000 1.310 129 L HN 1.018 nan 8.230 nan 0.000 0.409 130 L N 5.139 126.234 121.223 -0.214 0.000 2.410 130 L HA 0.844 5.128 4.340 -0.093 0.000 0.270 130 L C -1.617 175.062 176.870 -0.319 0.000 0.983 130 L CA -0.554 54.096 54.840 -0.317 0.000 0.822 130 L CB 2.075 43.867 42.059 -0.445 0.000 1.285 130 L HN 0.495 nan 8.230 nan 0.000 0.409 131 V N 4.092 123.788 119.914 -0.362 0.000 2.531 131 V HA 0.846 4.910 4.120 -0.093 0.000 0.301 131 V C -0.196 175.989 176.094 0.153 0.000 1.034 131 V CA -0.384 61.876 62.300 -0.066 0.000 0.865 131 V CB 1.546 33.381 31.823 0.020 0.000 0.995 131 V HN 0.855 nan 8.190 nan 0.000 0.424 132 A N 4.326 127.291 122.820 0.242 0.000 2.365 132 A HA 0.967 5.231 4.320 -0.093 0.000 0.318 132 A C -1.152 176.673 177.584 0.401 0.000 1.091 132 A CA -0.629 51.586 52.037 0.297 0.000 0.763 132 A CB 2.016 21.109 19.000 0.154 0.000 1.248 132 A HN 0.719 nan 8.150 nan 0.000 0.442 133 V N 2.322 122.466 119.914 0.385 0.000 2.686 133 V HA 0.486 4.551 4.120 -0.093 0.000 0.306 133 V C -0.897 175.396 176.094 0.333 0.000 1.065 133 V CA -0.272 62.283 62.300 0.425 0.000 0.894 133 V CB 1.560 33.632 31.823 0.414 0.000 1.004 133 V HN 0.747 nan 8.190 nan 0.000 0.424 134 L N 4.241 125.672 121.223 0.345 0.000 2.372 134 L HA 0.878 5.162 4.340 -0.093 0.000 0.273 134 L C -0.180 176.880 176.870 0.316 0.000 0.989 134 L CA 0.037 55.036 54.840 0.265 0.000 0.841 134 L CB 1.728 43.900 42.059 0.188 0.000 1.225 134 L HN 0.794 nan 8.230 nan 0.000 0.414 135 T N -0.772 113.932 114.554 0.251 0.000 2.661 135 T HA 0.338 4.632 4.350 -0.093 0.000 0.305 135 T C -1.490 173.278 174.700 0.113 0.000 1.535 135 T CA -0.573 61.689 62.100 0.270 0.000 1.000 135 T CB 1.081 70.147 68.868 0.329 0.000 1.811 135 T HN 0.495 nan 8.240 nan 0.000 0.471 136 H N -0.439 118.715 119.070 0.141 0.000 2.481 136 H HA 0.676 5.186 4.556 -0.078 0.000 0.339 136 H C 0.514 175.934 175.328 0.153 0.000 1.131 136 H CA 0.407 56.464 56.048 0.015 0.000 1.301 136 H CB 1.226 30.798 29.762 -0.317 0.000 1.476 136 H HN 0.893 nan 8.280 nan 0.000 0.529 137 G N 0.989 109.938 108.800 0.248 0.000 2.727 137 G HA2 0.514 4.419 3.960 -0.093 0.000 0.289 137 G HA3 0.514 4.419 3.960 -0.093 0.000 0.289 137 G C -1.057 173.866 174.900 0.040 0.000 1.418 137 G CA -0.588 44.577 45.100 0.108 0.000 0.818 137 G HN 0.531 nan 8.290 nan 0.000 0.486 138 E N -1.460 118.692 120.200 -0.079 0.000 2.459 138 E HA 0.399 4.694 4.350 -0.093 0.000 0.275 138 E C -1.241 175.265 176.600 -0.156 0.000 0.987 138 E CA -1.014 55.308 56.400 -0.130 0.000 0.828 138 E CB 2.440 32.044 29.700 -0.160 0.000 1.428 138 E HN 0.377 nan 8.360 nan 0.000 0.457 139 L N 1.353 122.470 121.223 -0.177 0.000 2.534 139 L HA 0.235 4.519 4.340 -0.093 0.000 0.271 139 L C 0.923 177.691 176.870 -0.169 0.000 1.178 139 L CA 1.915 56.651 54.840 -0.172 0.000 0.907 139 L CB -0.447 41.509 42.059 -0.171 0.000 1.164 139 L HN 0.769 nan 8.230 nan 0.000 0.482 140 G N 3.887 112.595 108.800 -0.153 0.000 2.155 140 G HA2 -0.289 3.616 3.960 -0.093 0.000 0.257 140 G HA3 -0.289 3.616 3.960 -0.093 0.000 0.257 140 G C 0.024 174.824 174.900 -0.166 0.000 0.983 140 G CA 0.624 45.645 45.100 -0.133 0.000 0.676 140 G HN 1.016 nan 8.290 nan 0.000 0.528 141 M N -1.950 117.522 119.600 -0.213 0.000 2.520 141 M HA 0.862 5.287 4.480 -0.093 0.000 0.283 141 M C -1.211 174.855 176.300 -0.391 0.000 1.237 141 M CA -1.148 53.947 55.300 -0.342 0.000 0.885 141 M CB 1.969 34.291 32.600 -0.464 0.000 1.727 141 M HN -0.021 nan 8.290 nan 0.000 0.468 142 L N 1.783 122.635 121.223 -0.617 0.000 2.354 142 L HA 0.649 4.934 4.340 -0.093 0.000 0.264 142 L C -1.607 174.839 176.870 -0.707 0.000 1.008 142 L CA -0.817 53.687 54.840 -0.560 0.000 0.819 142 L CB 2.542 44.247 42.059 -0.591 0.000 1.339 142 L HN 0.698 nan 8.230 nan 0.000 0.420 143 Y N 0.751 120.945 120.300 -0.178 0.000 2.330 143 Y HA 0.622 5.088 4.550 -0.140 0.000 0.336 143 Y C 0.571 176.507 175.900 0.059 0.000 1.036 143 Y CA -0.413 57.681 58.100 -0.011 0.000 1.125 143 Y CB 1.866 40.320 38.460 -0.010 0.000 1.194 143 Y HN 0.638 nan 8.280 nan 0.000 0.469 144 A N 3.029 126.055 122.820 0.344 0.000 2.336 144 A HA 0.320 4.585 4.320 -0.093 0.000 0.291 144 A C 1.444 179.259 177.584 0.385 0.000 1.266 144 A CA -0.549 51.594 52.037 0.178 0.000 0.891 144 A CB 0.579 19.743 19.000 0.274 0.000 1.366 144 A HN 0.895 nan 8.150 nan 0.000 0.507 145 K N -0.711 119.904 120.400 0.358 0.000 2.148 145 K HA -0.170 4.094 4.320 -0.093 0.000 0.204 145 K C 0.846 177.640 176.600 0.324 0.000 1.050 145 K CA 2.084 58.550 56.287 0.299 0.000 0.942 145 K CB -0.106 32.508 32.500 0.189 0.000 0.724 145 K HN 0.786 nan 8.250 nan 0.000 0.446 146 D N -1.343 119.216 120.400 0.264 0.000 2.379 146 D HA -0.007 4.577 4.640 -0.093 0.000 0.218 146 D C 0.905 177.332 176.300 0.212 0.000 1.006 146 D CA 0.368 54.492 54.000 0.205 0.000 0.893 146 D CB 0.307 41.185 40.800 0.132 0.000 1.019 146 D HN 0.086 nan 8.370 nan 0.000 0.503 147 T N -1.458 113.238 114.554 0.237 0.000 2.661 147 T HA 0.404 4.698 4.350 -0.093 0.000 0.305 147 T C -1.827 172.997 174.700 0.207 0.000 1.441 147 T CA -0.776 61.438 62.100 0.190 0.000 0.999 147 T CB 0.910 69.763 68.868 -0.025 0.000 1.650 147 T HN 0.336 nan 8.240 nan 0.000 0.489 148 H N -0.134 118.972 119.070 0.060 0.000 2.544 148 H HA 0.807 5.332 4.556 -0.053 0.000 0.342 148 H C -0.833 174.443 175.328 -0.087 0.000 1.185 148 H CA -0.606 55.287 56.048 -0.258 0.000 1.264 148 H CB 0.740 30.049 29.762 -0.756 0.000 1.607 148 H HN 0.797 nan 8.280 nan 0.000 0.550 149 Y N -2.535 117.712 120.300 -0.088 0.000 2.655 149 Y HA 0.500 5.002 4.550 -0.081 0.000 0.336 149 Y C -1.191 174.653 175.900 -0.093 0.000 1.154 149 Y CA -1.662 56.380 58.100 -0.096 0.000 1.055 149 Y CB 1.215 39.601 38.460 -0.124 0.000 1.295 149 Y HN 0.581 nan 8.280 nan 0.000 0.465 150 K N 2.385 122.787 120.400 0.004 0.000 2.276 150 K HA 0.231 4.495 4.320 -0.093 0.000 0.283 150 K C -2.158 174.391 176.600 -0.084 0.000 1.044 150 K CA -1.549 54.679 56.287 -0.097 0.000 0.944 150 K CB 1.058 33.497 32.500 -0.101 0.000 1.012 150 K HN 0.421 nan 8.250 nan 0.000 0.472 151 P HA -0.202 nan 4.420 nan 0.000 0.217 151 P C -0.108 176.723 177.300 -0.781 0.000 1.151 151 P CA 1.359 64.373 63.100 -0.144 0.000 0.849 151 P CB 0.180 32.026 31.700 0.245 0.000 0.787 152 D N -1.316 118.633 120.400 -0.751 0.000 2.271 152 D HA -0.173 4.412 4.640 -0.093 0.000 0.207 152 D C 1.518 177.224 176.300 -0.990 0.000 0.983 152 D CA 0.901 54.215 54.000 -1.143 0.000 0.878 152 D CB -0.964 39.613 40.800 -0.372 0.000 0.920 152 D HN 0.366 nan 8.370 nan 0.000 0.479 153 N N -0.009 118.384 118.700 -0.512 0.000 2.289 153 N HA -0.076 4.608 4.740 -0.093 0.000 0.184 153 N C 1.564 176.994 175.510 -0.133 0.000 1.016 153 N CA 0.355 53.252 53.050 -0.255 0.000 0.872 153 N CB 0.004 38.431 38.487 -0.101 0.000 0.973 153 N HN 0.228 nan 8.380 nan 0.000 0.433 154 L N -0.349 120.729 121.223 -0.241 0.000 2.056 154 L HA -0.108 4.177 4.340 -0.093 0.000 0.207 154 L C 2.033 179.169 176.870 0.445 0.000 1.078 154 L CA 1.169 56.102 54.840 0.154 0.000 0.749 154 L CB -0.440 41.802 42.059 0.304 0.000 0.901 154 L HN 0.452 nan 8.230 nan 0.000 0.433 155 W N -3.171 118.181 121.300 0.088 0.000 3.107 155 W HA 0.118 4.721 4.660 -0.095 0.000 0.293 155 W C 2.185 178.836 176.519 0.219 0.000 1.239 155 W CA -0.586 56.818 57.345 0.097 0.000 1.653 155 W CB -1.063 27.983 29.460 -0.691 0.000 1.068 155 W HN -0.048 nan 8.180 nan 0.000 0.615 156 Y N 1.475 121.686 120.300 -0.148 0.000 2.102 156 Y HA -0.351 4.144 4.550 -0.090 0.000 0.280 156 Y C 1.615 177.361 175.900 -0.257 0.000 1.178 156 Y CA 2.168 60.115 58.100 -0.255 0.000 1.146 156 Y CB -0.922 37.225 38.460 -0.522 0.000 0.968 156 Y HN 0.065 nan 8.280 nan 0.000 0.504 157 Y N -1.749 118.411 120.300 -0.233 0.000 2.578 157 Y HA -0.021 4.473 4.550 -0.094 0.000 0.297 157 Y C 0.869 176.455 175.900 -0.525 0.000 1.176 157 Y CA 0.329 58.137 58.100 -0.488 0.000 1.315 157 Y CB -0.376 37.766 38.460 -0.530 0.000 1.031 157 Y HN 0.098 nan 8.280 nan 0.000 0.524 158 F N -1.125 119.002 119.950 0.296 0.000 2.678 158 F HA 0.120 4.590 4.527 -0.094 0.000 0.305 158 F C 1.319 177.330 175.800 0.352 0.000 1.090 158 F CA -0.800 57.401 58.000 0.335 0.000 1.272 158 F CB -0.788 38.494 39.000 0.470 0.000 1.060 158 F HN -0.220 nan 8.300 nan 0.000 0.576 159 T N -1.639 113.134 114.554 0.365 0.000 2.791 159 T HA 0.242 4.537 4.350 -0.093 0.000 0.323 159 T C 1.658 176.429 174.700 0.118 0.000 1.082 159 T CA 0.031 62.272 62.100 0.234 0.000 1.084 159 T CB 1.172 69.908 68.868 -0.219 0.000 0.992 159 T HN 0.181 nan 8.240 nan 0.000 0.547 160 A N 1.616 124.484 122.820 0.081 0.000 1.978 160 A HA -0.136 4.128 4.320 -0.093 0.000 0.220 160 A C 2.112 179.710 177.584 0.023 0.000 1.170 160 A CA 1.719 53.786 52.037 0.051 0.000 0.636 160 A CB -0.923 18.105 19.000 0.046 0.000 0.810 160 A HN 1.007 nan 8.150 nan 0.000 0.448 161 D N -0.013 120.379 120.400 -0.013 0.000 2.178 161 D HA -0.158 4.427 4.640 -0.093 0.000 0.202 161 D C 1.550 177.840 176.300 -0.016 0.000 0.974 161 D CA 1.426 55.414 54.000 -0.019 0.000 0.841 161 D CB -0.422 40.354 40.800 -0.040 0.000 0.953 161 D HN 0.513 nan 8.370 nan 0.000 0.478 162 K N -0.919 119.463 120.400 -0.031 0.000 2.262 162 K HA 0.101 4.365 4.320 -0.093 0.000 0.200 162 K C 0.362 176.987 176.600 0.042 0.000 1.049 162 K CA 0.216 56.490 56.287 -0.021 0.000 0.979 162 K CB 0.522 32.961 32.500 -0.102 0.000 0.773 162 K HN 0.105 nan 8.250 nan 0.000 0.474 163 C N 2.371 121.720 119.300 0.082 0.000 3.445 163 C HA 0.339 4.744 4.460 -0.093 0.000 0.213 163 C C -2.080 172.979 174.990 0.115 0.000 1.319 163 C CA -2.027 57.077 59.018 0.144 0.000 1.402 163 C CB 0.151 28.044 27.740 0.254 0.000 1.819 163 C HN 0.170 nan 8.230 nan 0.000 0.491 164 P HA -0.126 nan 4.420 nan 0.000 0.218 164 P C 1.614 178.955 177.300 0.069 0.000 1.148 164 P CA 2.124 65.261 63.100 0.062 0.000 0.822 164 P CB -0.130 31.599 31.700 0.047 0.000 0.784 165 T N -3.823 110.794 114.554 0.105 0.000 3.155 165 T HA 0.005 4.299 4.350 -0.093 0.000 0.264 165 T C 1.367 176.118 174.700 0.085 0.000 1.160 165 T CA 0.697 62.864 62.100 0.111 0.000 1.075 165 T CB -0.915 68.048 68.868 0.158 0.000 0.921 165 T HN 0.091 nan 8.240 nan 0.000 0.533 166 L N 0.212 121.464 121.223 0.048 0.000 2.766 166 L HA 0.502 4.787 4.340 -0.093 0.000 0.242 166 L C 1.340 178.186 176.870 -0.040 0.000 1.136 166 L CA -0.561 54.251 54.840 -0.046 0.000 0.933 166 L CB -0.060 41.923 42.059 -0.126 0.000 1.241 166 L HN 0.256 nan 8.230 nan 0.000 0.522 167 A N 0.225 123.050 122.820 0.008 0.000 2.548 167 A HA 0.380 4.644 4.320 -0.093 0.000 0.247 167 A C 1.444 179.048 177.584 0.033 0.000 1.067 167 A CA 0.861 52.909 52.037 0.018 0.000 0.757 167 A CB -0.285 18.727 19.000 0.020 0.000 0.996 167 A HN 0.605 nan 8.150 nan 0.000 0.504 168 G N 1.862 110.702 108.800 0.066 0.000 2.162 168 G HA2 -0.230 3.675 3.960 -0.093 0.000 0.260 168 G HA3 -0.230 3.675 3.960 -0.093 0.000 0.260 168 G C 0.125 175.122 174.900 0.162 0.000 0.976 168 G CA 0.861 46.053 45.100 0.153 0.000 0.655 168 G HN 0.879 nan 8.290 nan 0.000 0.533 169 K N 0.995 121.386 120.400 -0.015 0.000 2.259 169 K HA 0.543 4.807 4.320 -0.093 0.000 0.249 169 K C -2.632 173.713 176.600 -0.424 0.000 0.942 169 K CA -2.160 54.019 56.287 -0.180 0.000 0.816 169 K CB 2.836 35.235 32.500 -0.169 0.000 1.155 169 K HN 0.013 nan 8.250 nan 0.000 0.428 170 P HA 0.099 nan 4.420 nan 0.000 0.275 170 P C -1.337 175.723 177.300 -0.401 0.000 1.227 170 P CA -0.284 62.420 63.100 -0.661 0.000 0.781 170 P CB 0.665 31.884 31.700 -0.802 0.000 0.906 171 K N 3.305 123.469 120.400 -0.394 0.000 2.483 171 K HA 0.486 4.751 4.320 -0.093 0.000 0.256 171 K C -0.498 175.990 176.600 -0.186 0.000 0.961 171 K CA -0.563 55.496 56.287 -0.380 0.000 0.873 171 K CB 1.253 33.400 32.500 -0.588 0.000 1.107 171 K HN 0.407 nan 8.250 nan 0.000 0.432 172 L N 3.498 124.517 121.223 -0.341 0.000 2.307 172 L HA 0.593 4.878 4.340 -0.093 0.000 0.284 172 L C -0.794 175.705 176.870 -0.618 0.000 1.023 172 L CA -0.848 53.823 54.840 -0.282 0.000 0.810 172 L CB 0.509 42.540 42.059 -0.047 0.000 1.231 172 L HN 0.405 nan 8.230 nan 0.000 0.423 173 F N 2.362 122.119 119.950 -0.323 0.000 2.539 173 F HA 0.570 5.042 4.527 -0.092 0.000 0.318 173 F C -0.588 174.950 175.800 -0.438 0.000 1.135 173 F CA -0.462 57.438 58.000 -0.167 0.000 0.915 173 F CB 1.679 40.712 39.000 0.055 0.000 1.176 173 F HN 0.121 nan 8.300 nan 0.000 0.440 174 F N 4.153 124.223 119.950 0.199 0.000 2.477 174 F HA 0.674 5.144 4.527 -0.094 0.000 0.335 174 F C -0.717 175.186 175.800 0.171 0.000 1.130 174 F CA -0.835 57.282 58.000 0.195 0.000 0.948 174 F CB 1.618 40.697 39.000 0.131 0.000 1.154 174 F HN 0.108 nan 8.300 nan 0.000 0.439 175 I N 2.921 123.613 120.570 0.204 0.000 2.439 175 I HA 0.311 4.426 4.170 -0.093 0.000 0.285 175 I C -0.731 175.484 176.117 0.163 0.000 1.021 175 I CA -0.671 60.649 61.300 0.033 0.000 1.091 175 I CB 1.810 39.470 38.000 -0.567 0.000 1.242 175 I HN 0.389 nan 8.210 nan 0.000 0.439 176 Q N 6.077 126.036 119.800 0.264 0.000 2.400 176 Q HA 0.872 5.156 4.340 -0.093 0.000 0.255 176 Q C -1.283 174.835 176.000 0.196 0.000 1.008 176 Q CA -0.428 55.539 55.803 0.272 0.000 0.841 176 Q CB 1.294 30.217 28.738 0.308 0.000 1.220 176 Q HN 0.788 nan 8.270 nan 0.000 0.474 177 A N 2.394 125.322 122.820 0.180 0.000 2.586 177 A HA 0.468 4.732 4.320 -0.093 0.000 0.296 177 A C -0.879 176.803 177.584 0.164 0.000 1.040 177 A CA -0.760 51.379 52.037 0.170 0.000 0.701 177 A CB 0.326 19.439 19.000 0.189 0.000 1.277 177 A HN 0.678 nan 8.150 nan 0.000 0.413 178 C N 0.872 120.246 119.300 0.122 0.000 2.676 178 C HA 0.331 4.735 4.460 -0.093 0.000 0.416 178 C C 1.432 176.449 174.990 0.045 0.000 1.299 178 C CA 0.235 59.298 59.018 0.076 0.000 2.048 178 C CB 0.156 27.932 27.740 0.060 0.000 2.713 178 C HN 0.793 nan 8.230 nan 0.000 0.624 179 Q N 1.092 120.885 119.800 -0.012 0.000 2.175 179 Q HA 0.367 4.651 4.340 -0.093 0.000 0.225 179 Q C 0.630 176.533 176.000 -0.162 0.000 0.837 179 Q CA 0.194 55.947 55.803 -0.083 0.000 1.032 179 Q CB 0.708 29.370 28.738 -0.127 0.000 1.137 179 Q HN 1.089 nan 8.270 nan 0.000 0.483 180 G N 1.665 110.327 108.800 -0.229 0.000 2.339 180 G HA2 -0.067 3.837 3.960 -0.093 0.000 0.275 180 G HA3 -0.067 3.837 3.960 -0.093 0.000 0.275 180 G C -1.518 172.974 174.900 -0.680 0.000 1.323 180 G CA -0.285 44.593 45.100 -0.371 0.000 0.927 180 G HN 0.205 nan 8.290 nan 0.000 0.486 181 D N -0.645 119.219 120.400 -0.894 0.000 2.623 181 D HA 0.237 4.822 4.640 -0.093 0.000 0.252 181 D C 0.658 176.135 176.300 -1.371 0.000 1.294 181 D CA -0.334 52.638 54.000 -1.712 0.000 0.824 181 D CB 0.148 40.374 40.800 -0.956 0.000 1.070 181 D HN 0.500 nan 8.370 nan 0.000 0.487 182 R N -0.003 119.884 120.500 -1.021 0.000 2.528 182 R HA 0.664 4.948 4.340 -0.093 0.000 0.271 182 R C -0.221 175.892 176.300 -0.312 0.000 1.056 182 R CA -0.695 54.944 56.100 -0.768 0.000 1.117 182 R CB 1.437 30.997 30.300 -1.234 0.000 1.085 182 R HN 0.082 nan 8.270 nan 0.000 0.530 183 L N 0.480 121.752 121.223 0.081 0.000 2.362 183 L HA 0.293 4.577 4.340 -0.093 0.000 0.271 183 L C -0.456 176.698 176.870 0.474 0.000 1.002 183 L CA -0.736 54.356 54.840 0.420 0.000 0.818 183 L CB 1.988 44.274 42.059 0.377 0.000 1.298 183 L HN 0.463 nan 8.230 nan 0.000 0.420 184 D N 1.461 122.148 120.400 0.478 0.000 2.454 184 D HA 0.207 4.791 4.640 -0.093 0.000 0.225 184 D C 0.931 177.375 176.300 0.240 0.000 1.081 184 D CA -0.281 53.913 54.000 0.322 0.000 0.864 184 D CB 2.026 42.954 40.800 0.214 0.000 1.040 184 D HN 0.689 nan 8.370 nan 0.000 0.517 185 G N 2.420 111.334 108.800 0.189 0.000 2.509 185 G HA2 0.206 4.110 3.960 -0.093 0.000 0.218 185 G HA3 0.206 4.110 3.960 -0.093 0.000 0.218 185 G C 0.957 175.917 174.900 0.100 0.000 1.124 185 G CA 0.501 45.684 45.100 0.138 0.000 0.776 185 G HN 0.897 nan 8.290 nan 0.000 0.547 186 G N -0.876 107.982 108.800 0.096 0.000 2.855 186 G HA2 -0.078 3.826 3.960 -0.093 0.000 0.352 186 G HA3 -0.078 3.826 3.960 -0.093 0.000 0.352 186 G C -0.576 174.352 174.900 0.047 0.000 1.415 186 G CA -0.082 45.058 45.100 0.067 0.000 0.871 186 G HN 1.035 nan 8.290 nan 0.000 0.543 187 I N -1.030 119.560 120.570 0.034 0.000 2.913 187 I HA 0.631 4.746 4.170 -0.093 0.000 0.302 187 I C -0.121 176.005 176.117 0.016 0.000 1.246 187 I CA -0.805 60.510 61.300 0.025 0.000 1.010 187 I CB 2.266 40.281 38.000 0.025 0.000 1.259 187 I HN 0.736 nan 8.210 nan 0.000 0.434 188 T N 6.830 121.391 114.554 0.012 0.000 2.767 188 T HA 0.486 4.780 4.350 -0.093 0.000 0.288 188 T C -0.308 174.395 174.700 0.006 0.000 0.963 188 T CA -0.362 61.741 62.100 0.005 0.000 1.019 188 T CB 0.623 69.493 68.868 0.002 0.000 0.923 188 T HN 0.259 nan 8.240 nan 0.000 0.468 189 L N 2.981 124.207 121.223 0.004 0.000 2.264 189 L HA 0.598 4.883 4.340 -0.093 0.000 0.289 189 L C 0.449 177.320 176.870 0.001 0.000 1.044 189 L CA -0.505 54.337 54.840 0.005 0.000 0.807 189 L CB 1.412 43.475 42.059 0.006 0.000 1.192 189 L HN 0.558 nan 8.230 nan 0.000 0.425 190 S N 3.723 119.425 115.700 0.002 0.000 2.548 190 S HA 0.804 5.218 4.470 -0.093 0.000 0.286 190 S C -0.605 173.996 174.600 0.001 0.000 1.098 190 S CA -0.379 57.821 58.200 0.001 0.000 0.930 190 S CB 1.453 64.653 63.200 0.001 0.000 1.070 190 S HN 0.750 nan 8.310 nan 0.000 0.480 202 Y N 1.395 121.710 120.300 0.026 0.000 2.552 202 Y HA 0.803 5.297 4.550 -0.093 0.000 0.337 202 Y C -1.423 174.495 175.900 0.031 0.000 1.094 202 Y CA -1.208 56.907 58.100 0.026 0.000 1.028 202 Y CB 0.917 39.391 38.460 0.024 0.000 1.321 202 Y HN -0.111 nan 8.280 nan 0.000 0.456 203 R N 4.344 124.966 120.500 0.203 0.000 2.393 203 R HA 0.713 4.997 4.340 -0.093 0.000 0.310 203 R C -0.770 175.637 176.300 0.179 0.000 0.968 203 R CA -0.773 55.396 56.100 0.115 0.000 0.867 203 R CB 2.169 32.517 30.300 0.081 0.000 1.124 203 R HN 0.982 nan 8.270 nan 0.000 0.450 204 I N -0.788 119.859 120.570 0.130 0.000 2.846 204 I HA 0.642 4.756 4.170 -0.093 0.000 0.307 204 I C -2.415 173.769 176.117 0.112 0.000 1.053 204 I CA -2.869 58.522 61.300 0.151 0.000 1.050 204 I CB 1.798 39.906 38.000 0.180 0.000 1.239 204 I HN 0.283 nan 8.210 nan 0.000 0.439 205 P HA 0.180 nan 4.420 nan 0.000 0.279 205 P C 0.791 178.166 177.300 0.126 0.000 1.239 205 P CA -0.664 62.511 63.100 0.126 0.000 0.789 205 P CB 1.426 33.211 31.700 0.142 0.000 0.933 206 V N -0.599 119.366 119.914 0.085 0.000 3.141 206 V HA -0.135 3.929 4.120 -0.093 0.000 0.265 206 V C 0.959 177.031 176.094 -0.037 0.000 1.126 206 V CA 1.393 63.696 62.300 0.005 0.000 1.141 206 V CB -1.269 30.504 31.823 -0.084 0.000 0.743 206 V HN 0.544 nan 8.190 nan 0.000 0.492 207 H N 0.550 119.715 119.070 0.158 0.000 2.551 207 H HA 0.576 5.077 4.556 -0.093 0.000 0.271 207 H C 1.287 176.787 175.328 0.287 0.000 0.984 207 H CA 0.442 56.588 56.048 0.164 0.000 1.164 207 H CB 0.481 30.251 29.762 0.013 0.000 1.437 207 H HN 0.634 nan 8.280 nan 0.000 0.550 208 A N 0.914 123.931 122.820 0.329 0.000 2.366 208 A HA 0.139 4.404 4.320 -0.093 0.000 0.249 208 A C 0.313 178.077 177.584 0.300 0.000 1.084 208 A CA -0.041 52.164 52.037 0.281 0.000 0.794 208 A CB 0.246 19.368 19.000 0.203 0.000 1.034 208 A HN 0.500 nan 8.150 nan 0.000 0.491 209 D N -1.553 118.991 120.400 0.240 0.000 2.907 209 D HA -0.154 4.430 4.640 -0.093 0.000 0.226 209 D C -0.763 175.507 176.300 -0.050 0.000 1.141 209 D CA 1.240 55.312 54.000 0.120 0.000 0.779 209 D CB -1.856 38.972 40.800 0.047 0.000 1.095 209 D HN 0.392 nan 8.370 nan 0.000 0.430 210 F N 0.020 120.000 119.950 0.049 0.000 2.422 210 F HA 0.559 5.031 4.527 -0.092 0.000 0.333 210 F C 0.485 176.280 175.800 -0.010 0.000 1.095 210 F CA -1.042 56.981 58.000 0.038 0.000 1.038 210 F CB 1.442 40.420 39.000 -0.036 0.000 1.156 210 F HN -0.119 nan 8.300 nan 0.000 0.483 211 L N 4.946 126.265 121.223 0.160 0.000 2.376 211 L HA 0.638 4.923 4.340 -0.093 0.000 0.275 211 L C -1.332 175.530 176.870 -0.014 0.000 0.987 211 L CA -0.363 54.496 54.840 0.031 0.000 0.828 211 L CB 1.158 43.199 42.059 -0.030 0.000 1.249 211 L HN 0.462 nan 8.230 nan 0.000 0.409 212 I N 5.345 125.855 120.570 -0.099 0.000 2.439 212 I HA 0.633 4.747 4.170 -0.093 0.000 0.283 212 I C -0.299 175.776 176.117 -0.069 0.000 1.023 212 I CA -0.482 60.722 61.300 -0.160 0.000 1.100 212 I CB 1.885 39.625 38.000 -0.434 0.000 1.238 212 I HN 0.755 nan 8.210 nan 0.000 0.445 213 A N 6.842 129.591 122.820 -0.119 0.000 2.258 213 A HA 0.744 5.009 4.320 -0.093 0.000 0.316 213 A C -1.051 176.588 177.584 0.091 0.000 1.279 213 A CA -0.232 51.849 52.037 0.074 0.000 0.876 213 A CB 0.220 19.346 19.000 0.210 0.000 1.170 213 A HN 0.518 nan 8.150 nan 0.000 0.520 214 F N 1.843 121.777 119.950 -0.027 0.000 2.421 214 F HA 0.285 4.755 4.527 -0.094 0.000 0.337 214 F C 1.851 177.343 175.800 -0.512 0.000 1.105 214 F CA 0.431 58.361 58.000 -0.116 0.000 1.049 214 F CB 2.134 41.102 39.000 -0.055 0.000 1.139 214 F HN 0.696 nan 8.300 nan 0.000 0.479 215 S N 0.083 115.443 115.700 -0.567 0.000 2.469 215 S HA -0.056 4.358 4.470 -0.093 0.000 0.238 215 S C 0.695 175.102 174.600 -0.320 0.000 0.998 215 S CA 1.031 58.629 58.200 -1.003 0.000 0.957 215 S CB -0.301 62.685 63.200 -0.358 0.000 0.764 215 S HN 0.663 nan 8.310 nan 0.000 0.514 216 T N 0.012 114.522 114.554 -0.074 0.000 2.843 216 T HA 0.497 4.792 4.350 -0.093 0.000 0.302 216 T C -0.944 173.755 174.700 -0.000 0.000 1.232 216 T CA -0.605 61.498 62.100 0.005 0.000 1.009 216 T CB 1.747 70.665 68.868 0.083 0.000 1.254 216 T HN 0.010 nan 8.240 nan 0.000 0.504 217 V N 4.304 124.199 119.914 -0.033 0.000 2.843 217 V HA 0.260 4.325 4.120 -0.093 0.000 0.305 217 V C -1.989 174.112 176.094 0.013 0.000 1.065 217 V CA -1.275 60.982 62.300 -0.072 0.000 1.116 217 V CB 0.935 32.633 31.823 -0.208 0.000 0.968 217 V HN 0.760 nan 8.190 nan 0.000 0.487 218 P HA 0.185 nan 4.420 nan 0.000 0.264 218 P C 0.831 178.185 177.300 0.090 0.000 1.183 218 P CA 1.540 64.598 63.100 -0.070 0.000 0.763 218 P CB 0.474 32.100 31.700 -0.124 0.000 0.807 219 G N 0.774 109.555 108.800 -0.031 0.000 2.217 219 G HA2 -0.240 3.664 3.960 -0.093 0.000 0.246 219 G HA3 -0.240 3.664 3.960 -0.093 0.000 0.246 219 G C -0.280 174.385 174.900 -0.393 0.000 0.990 219 G CA -0.310 44.688 45.100 -0.170 0.000 0.627 219 G HN 0.422 nan 8.290 nan 0.000 0.522 220 Y N -0.231 119.968 120.300 -0.168 0.000 2.534 220 Y HA 0.746 5.250 4.550 -0.078 0.000 0.329 220 Y C 0.887 176.699 175.900 -0.146 0.000 1.154 220 Y CA -1.662 56.345 58.100 -0.155 0.000 1.192 220 Y CB 0.602 39.048 38.460 -0.023 0.000 1.275 220 Y HN 0.068 nan 8.280 nan 0.000 0.491 221 F N 0.426 120.370 119.950 -0.009 0.000 2.444 221 F HA 0.304 4.781 4.527 -0.084 0.000 0.331 221 F C 0.745 176.450 175.800 -0.157 0.000 1.167 221 F CA 0.258 58.148 58.000 -0.182 0.000 1.262 221 F CB 0.833 39.605 39.000 -0.379 0.000 1.196 221 F HN 0.284 nan 8.300 nan 0.000 0.583 222 S N 1.739 117.416 115.700 -0.039 0.000 2.521 222 S HA 0.487 4.902 4.470 -0.093 0.000 0.295 222 S C -1.462 172.925 174.600 -0.355 0.000 1.098 222 S CA -0.676 57.474 58.200 -0.084 0.000 0.999 222 S CB 0.551 63.760 63.200 0.016 0.000 1.034 222 S HN 0.481 nan 8.310 nan 0.000 0.483 223 W N 2.970 123.984 121.300 -0.478 0.000 2.438 223 W HA 0.658 5.274 4.660 -0.074 0.000 0.324 223 W C 0.550 176.644 176.519 -0.709 0.000 1.119 223 W CA -0.704 56.127 57.345 -0.857 0.000 1.221 223 W CB 0.932 29.221 29.460 -1.950 0.000 1.253 223 W HN 0.580 nan 8.180 nan 0.000 0.555 224 R N 3.089 123.499 120.500 -0.149 0.000 2.532 224 R HA 0.246 4.531 4.340 -0.093 0.000 0.297 224 R C -0.909 175.472 176.300 0.136 0.000 0.984 224 R CA -0.633 55.469 56.100 0.005 0.000 0.884 224 R CB 1.103 31.417 30.300 0.022 0.000 1.182 224 R HN 0.599 nan 8.270 nan 0.000 0.442 225 N N 2.243 121.083 118.700 0.233 0.000 2.438 225 N HA 0.018 4.703 4.740 -0.093 0.000 0.282 225 N C 0.594 176.211 175.510 0.178 0.000 1.037 225 N CA 0.002 53.210 53.050 0.263 0.000 0.942 225 N CB 1.843 40.538 38.487 0.347 0.000 1.136 225 N HN 0.781 nan 8.380 nan 0.000 0.481 226 T N -0.402 114.241 114.554 0.149 0.000 2.929 226 T HA -0.160 4.135 4.350 -0.093 0.000 0.271 226 T C 1.592 176.353 174.700 0.101 0.000 1.085 226 T CA 1.860 64.027 62.100 0.112 0.000 1.125 226 T CB -0.214 68.714 68.868 0.100 0.000 0.874 226 T HN 0.629 nan 8.240 nan 0.000 0.494 227 T N -0.673 113.948 114.554 0.113 0.000 3.000 227 T HA 0.246 4.540 4.350 -0.093 0.000 0.248 227 T C 1.937 176.698 174.700 0.101 0.000 1.034 227 T CA -0.330 61.826 62.100 0.094 0.000 1.060 227 T CB -0.013 68.904 68.868 0.081 0.000 0.983 227 T HN 0.353 nan 8.240 nan 0.000 0.482 228 R N 0.524 121.106 120.500 0.137 0.000 2.312 228 R HA 0.500 4.784 4.340 -0.093 0.000 0.205 228 R C 1.221 177.616 176.300 0.158 0.000 0.904 228 R CA 0.414 56.603 56.100 0.148 0.000 1.052 228 R CB 0.496 30.909 30.300 0.188 0.000 1.014 228 R HN 0.587 nan 8.270 nan 0.000 0.503 229 G N 0.539 109.432 108.800 0.155 0.000 2.685 229 G HA2 -0.271 3.634 3.960 -0.093 0.000 0.387 229 G HA3 -0.271 3.634 3.960 -0.093 0.000 0.387 229 G C -0.344 174.671 174.900 0.191 0.000 1.324 229 G CA -0.439 44.745 45.100 0.140 0.000 0.878 229 G HN 0.269 nan 8.290 nan 0.000 0.527 230 S N -0.440 115.354 115.700 0.156 0.000 2.579 230 S HA 0.327 4.742 4.470 -0.093 0.000 0.275 230 S C 1.226 175.971 174.600 0.241 0.000 1.345 230 S CA 0.744 59.047 58.200 0.171 0.000 1.031 230 S CB 0.729 64.023 63.200 0.158 0.000 0.892 230 S HN 0.865 nan 8.310 nan 0.000 0.529 231 W N 1.111 122.345 121.300 -0.110 0.000 2.358 231 W HA -0.040 4.570 4.660 -0.083 0.000 0.303 231 W C 2.055 178.397 176.519 -0.296 0.000 1.208 231 W CA -0.041 56.952 57.345 -0.588 0.000 1.274 231 W CB -1.617 27.376 29.460 -0.778 0.000 1.138 231 W HN 0.869 nan 8.180 nan 0.000 0.515 232 F N 0.725 120.716 119.950 0.068 0.000 2.069 232 F HA -0.262 4.212 4.527 -0.090 0.000 0.298 232 F C 2.262 178.102 175.800 0.066 0.000 1.113 232 F CA 1.772 59.822 58.000 0.082 0.000 1.214 232 F CB -0.747 38.331 39.000 0.130 0.000 0.978 232 F HN -0.307 nan 8.300 nan 0.000 0.474 233 M N 0.072 119.700 119.600 0.047 0.000 2.132 233 M HA -0.205 4.219 4.480 -0.093 0.000 0.263 233 M C 2.147 178.410 176.300 -0.062 0.000 1.065 233 M CA 1.490 56.719 55.300 -0.118 0.000 1.122 233 M CB -1.415 31.174 32.600 -0.019 0.000 1.365 233 M HN 0.317 nan 8.290 nan 0.000 0.411 234 Q N -0.289 119.537 119.800 0.043 0.000 2.061 234 Q HA -0.148 4.137 4.340 -0.093 0.000 0.204 234 Q C 2.196 178.251 176.000 0.091 0.000 0.984 234 Q CA 1.970 57.831 55.803 0.098 0.000 0.846 234 Q CB -0.321 28.549 28.738 0.220 0.000 0.902 234 Q HN 0.579 nan 8.270 nan 0.000 0.421 235 A N 0.724 123.603 122.820 0.097 0.000 1.898 235 A HA -0.170 4.095 4.320 -0.093 0.000 0.216 235 A C 2.045 179.645 177.584 0.027 0.000 1.181 235 A CA 1.120 53.234 52.037 0.128 0.000 0.620 235 A CB -0.645 18.475 19.000 0.199 0.000 0.819 235 A HN 0.334 nan 8.150 nan 0.000 0.442 236 L N -0.024 121.122 121.223 -0.128 0.000 2.012 236 L HA -0.190 4.094 4.340 -0.093 0.000 0.210 236 L C 2.499 179.284 176.870 -0.141 0.000 1.073 236 L CA 2.247 56.952 54.840 -0.226 0.000 0.748 236 L CB -0.989 40.730 42.059 -0.567 0.000 0.891 236 L HN 0.478 nan 8.230 nan 0.000 0.431 237 C N -0.315 118.907 119.300 -0.130 0.000 2.429 237 C HA -0.129 4.276 4.460 -0.093 0.000 0.277 237 C C 2.572 177.555 174.990 -0.011 0.000 1.262 237 C CA 0.885 59.853 59.018 -0.084 0.000 1.733 237 C CB -0.942 26.755 27.740 -0.072 0.000 2.010 237 C HN 0.587 nan 8.230 nan 0.000 0.483 238 E N 0.505 120.719 120.200 0.025 0.000 2.072 238 E HA -0.218 4.077 4.350 -0.093 0.000 0.191 238 E C 2.065 178.729 176.600 0.107 0.000 0.985 238 E CA 1.070 57.506 56.400 0.059 0.000 0.801 238 E CB -0.195 29.539 29.700 0.056 0.000 0.750 238 E HN 0.504 nan 8.360 nan 0.000 0.452 239 E N 1.024 121.292 120.200 0.113 0.000 2.077 239 E HA -0.115 4.180 4.350 -0.093 0.000 0.193 239 E C 2.004 178.713 176.600 0.182 0.000 0.989 239 E CA 0.753 57.266 56.400 0.189 0.000 0.800 239 E CB -0.148 29.668 29.700 0.194 0.000 0.746 239 E HN 0.172 nan 8.360 nan 0.000 0.452 240 L N -0.222 121.059 121.223 0.097 0.000 2.046 240 L HA -0.156 4.128 4.340 -0.093 0.000 0.208 240 L C 2.675 179.586 176.870 0.069 0.000 1.077 240 L CA 1.232 56.117 54.840 0.074 0.000 0.747 240 L CB -0.286 41.765 42.059 -0.014 0.000 0.896 240 L HN 0.093 nan 8.230 nan 0.000 0.432 241 R N -1.196 119.345 120.500 0.070 0.000 2.081 241 R HA -0.220 4.065 4.340 -0.093 0.000 0.235 241 R C 2.342 178.708 176.300 0.110 0.000 1.131 241 R CA 1.780 57.922 56.100 0.070 0.000 0.960 241 R CB -0.298 30.042 30.300 0.066 0.000 0.856 241 R HN 0.269 nan 8.270 nan 0.000 0.436 242 Y N -0.667 119.647 120.300 0.025 0.000 2.184 242 Y HA -0.004 4.491 4.550 -0.093 0.000 0.290 242 Y C 1.280 177.203 175.900 0.038 0.000 1.129 242 Y CA 1.509 59.623 58.100 0.024 0.000 1.144 242 Y CB 0.215 38.686 38.460 0.019 0.000 0.995 242 Y HN 0.032 nan 8.280 nan 0.000 0.513 243 A N -1.200 121.573 122.820 -0.077 0.000 2.630 243 A HA 0.386 4.650 4.320 -0.093 0.000 0.287 243 A C 1.861 179.470 177.584 0.042 0.000 1.040 243 A CA 0.325 52.282 52.037 -0.134 0.000 0.971 243 A CB -0.952 17.989 19.000 -0.099 0.000 1.241 243 A HN 0.437 nan 8.150 nan 0.000 0.558 244 G N -0.238 108.616 108.800 0.089 0.000 2.479 244 G HA2 -0.157 3.747 3.960 -0.093 0.000 0.220 244 G HA3 -0.157 3.747 3.960 -0.093 0.000 0.220 244 G C 1.260 176.294 174.900 0.222 0.000 1.115 244 G CA 1.978 47.184 45.100 0.177 0.000 0.757 244 G HN 0.376 nan 8.290 nan 0.000 0.560 245 T N 0.145 114.767 114.554 0.112 0.000 3.014 245 T HA 0.073 4.368 4.350 -0.093 0.000 0.263 245 T C 2.103 176.857 174.700 0.089 0.000 1.078 245 T CA 1.378 63.540 62.100 0.104 0.000 1.135 245 T CB 0.079 68.966 68.868 0.033 0.000 0.895 245 T HN 0.557 nan 8.240 nan 0.000 0.480 246 E N -0.131 120.103 120.200 0.057 0.000 2.399 246 E HA 0.212 4.506 4.350 -0.093 0.000 0.205 246 E C 0.714 177.356 176.600 0.070 0.000 0.906 246 E CA -0.088 56.336 56.400 0.040 0.000 0.998 246 E CB 0.615 30.311 29.700 -0.005 0.000 1.002 246 E HN 0.157 nan 8.360 nan 0.000 0.501 247 R N 2.399 122.958 120.500 0.098 0.000 2.410 247 R HA 0.125 4.410 4.340 -0.093 0.000 0.288 247 R C -0.516 175.857 176.300 0.121 0.000 1.051 247 R CA -0.372 55.806 56.100 0.131 0.000 1.021 247 R CB 0.542 30.953 30.300 0.185 0.000 1.032 247 R HN 0.144 nan 8.270 nan 0.000 0.481 248 D N 1.478 121.949 120.400 0.119 0.000 2.423 248 D HA -0.086 4.499 4.640 -0.093 0.000 0.238 248 D C 1.004 177.344 176.300 0.068 0.000 1.142 248 D CA -0.445 53.607 54.000 0.087 0.000 0.884 248 D CB 0.647 41.496 40.800 0.082 0.000 1.199 248 D HN 0.358 nan 8.370 nan 0.000 0.438 249 I N 1.582 122.166 120.570 0.024 0.000 2.194 249 I HA -0.250 3.865 4.170 -0.093 0.000 0.246 249 I C 1.719 177.888 176.117 0.087 0.000 1.093 249 I CA 1.479 62.815 61.300 0.059 0.000 1.355 249 I CB -0.233 37.776 38.000 0.014 0.000 1.046 249 I HN 0.635 nan 8.210 nan 0.000 0.413 250 L N -0.967 120.286 121.223 0.050 0.000 2.093 250 L HA -0.185 4.100 4.340 -0.093 0.000 0.208 250 L C 2.359 179.220 176.870 -0.013 0.000 1.085 250 L CA 1.678 56.535 54.840 0.028 0.000 0.755 250 L CB -1.134 40.930 42.059 0.007 0.000 0.904 250 L HN 0.210 nan 8.230 nan 0.000 0.435 251 T N 0.349 114.899 114.554 -0.006 0.000 2.777 251 T HA -0.183 4.111 4.350 -0.093 0.000 0.266 251 T C 1.956 176.619 174.700 -0.062 0.000 1.040 251 T CA 1.082 63.144 62.100 -0.064 0.000 1.141 251 T CB -0.205 68.703 68.868 0.067 0.000 0.868 251 T HN 0.189 nan 8.240 nan 0.000 0.444 252 L N 0.568 121.857 121.223 0.111 0.000 2.012 252 L HA -0.052 4.232 4.340 -0.093 0.000 0.210 252 L C 2.223 179.190 176.870 0.161 0.000 1.073 252 L CA 1.404 56.370 54.840 0.209 0.000 0.748 252 L CB -0.263 41.923 42.059 0.212 0.000 0.891 252 L HN 0.271 nan 8.230 nan 0.000 0.431 253 L N -1.337 119.962 121.223 0.126 0.000 2.201 253 L HA -0.170 4.114 4.340 -0.093 0.000 0.212 253 L C 2.402 179.312 176.870 0.067 0.000 1.105 253 L CA 1.153 56.089 54.840 0.160 0.000 0.775 253 L CB -0.747 41.432 42.059 0.200 0.000 0.913 253 L HN 0.273 nan 8.230 nan 0.000 0.440 254 T N -0.173 114.318 114.554 -0.105 0.000 2.746 254 T HA -0.161 4.134 4.350 -0.093 0.000 0.267 254 T C 1.577 176.113 174.700 -0.274 0.000 1.039 254 T CA 1.531 63.479 62.100 -0.253 0.000 1.142 254 T CB -0.280 68.295 68.868 -0.488 0.000 0.866 254 T HN 0.207 nan 8.240 nan 0.000 0.444 255 F N 0.520 120.545 119.950 0.125 0.000 2.367 255 F HA -0.004 4.468 4.527 -0.092 0.000 0.298 255 F C 2.410 178.291 175.800 0.135 0.000 1.094 255 F CA 0.018 58.089 58.000 0.118 0.000 1.409 255 F CB -0.410 38.660 39.000 0.117 0.000 1.064 255 F HN -0.041 nan 8.300 nan 0.000 0.528 256 V N -0.902 119.169 119.914 0.262 0.000 2.295 256 V HA -0.329 3.735 4.120 -0.093 0.000 0.246 256 V C 2.366 178.620 176.094 0.266 0.000 1.049 256 V CA 1.643 64.095 62.300 0.254 0.000 1.024 256 V CB -0.809 31.162 31.823 0.246 0.000 0.648 256 V HN 0.490 nan 8.190 nan 0.000 0.447 257 C N -0.669 118.765 119.300 0.224 0.000 2.413 257 C HA -0.226 4.179 4.460 -0.093 0.000 0.276 257 C C 2.831 177.928 174.990 0.178 0.000 1.236 257 C CA 1.558 60.691 59.018 0.192 0.000 1.735 257 C CB -1.047 26.765 27.740 0.121 0.000 2.031 257 C HN 0.658 nan 8.230 nan 0.000 0.474 258 Q N 0.879 120.784 119.800 0.174 0.000 2.096 258 Q HA -0.229 4.055 4.340 -0.093 0.000 0.204 258 Q C 2.196 178.307 176.000 0.184 0.000 0.982 258 Q CA 1.664 57.576 55.803 0.181 0.000 0.850 258 Q CB -0.068 28.820 28.738 0.251 0.000 0.901 258 Q HN 0.644 nan 8.270 nan 0.000 0.422 259 K N -0.539 119.993 120.400 0.220 0.000 2.026 259 K HA -0.122 4.143 4.320 -0.093 0.000 0.208 259 K C 2.083 178.874 176.600 0.318 0.000 1.048 259 K CA 1.529 57.949 56.287 0.222 0.000 0.929 259 K CB -0.052 32.590 32.500 0.237 0.000 0.713 259 K HN 0.083 nan 8.250 nan 0.000 0.439 260 V N 1.367 121.471 119.914 0.317 0.000 2.358 260 V HA -0.235 3.830 4.120 -0.093 0.000 0.246 260 V C 2.326 178.585 176.094 0.276 0.000 1.047 260 V CA 2.028 64.516 62.300 0.314 0.000 1.035 260 V CB -0.627 31.358 31.823 0.270 0.000 0.658 260 V HN 0.363 nan 8.190 nan 0.000 0.452 261 A N -0.708 122.234 122.820 0.203 0.000 1.969 261 A HA -0.069 4.195 4.320 -0.093 0.000 0.218 261 A C 2.156 179.795 177.584 0.093 0.000 1.169 261 A CA 1.617 53.740 52.037 0.144 0.000 0.635 261 A CB -0.290 18.777 19.000 0.112 0.000 0.810 261 A HN 0.527 nan 8.150 nan 0.000 0.445 262 L N -1.628 119.642 121.223 0.079 0.000 2.388 262 L HA 0.085 4.370 4.340 -0.093 0.000 0.209 262 L C 1.043 177.858 176.870 -0.091 0.000 1.061 262 L CA 0.505 55.347 54.840 0.003 0.000 0.834 262 L CB -0.153 41.911 42.059 0.009 0.000 1.029 262 L HN 0.159 nan 8.230 nan 0.000 0.473 263 D N -0.365 119.950 120.400 -0.143 0.000 2.350 263 D HA 0.138 4.722 4.640 -0.093 0.000 0.213 263 D C -0.120 175.685 176.300 -0.825 0.000 1.031 263 D CA 0.536 54.271 54.000 -0.440 0.000 0.861 263 D CB 0.400 40.878 40.800 -0.537 0.000 0.926 263 D HN 0.051 nan 8.370 nan 0.000 0.520 264 F N 0.483 120.135 119.950 -0.498 0.000 2.546 264 F HA 0.447 4.920 4.527 -0.090 0.000 0.320 264 F C 0.265 175.606 175.800 -0.765 0.000 1.076 264 F CA -0.992 56.436 58.000 -0.953 0.000 0.928 264 F CB 2.340 40.194 39.000 -1.911 0.000 1.189 264 F HN -0.389 nan 8.300 nan 0.000 0.465 265 E N 0.972 120.873 120.200 -0.498 0.000 2.347 265 E HA 0.331 4.626 4.350 -0.093 0.000 0.285 265 E C -1.307 175.235 176.600 -0.097 0.000 0.925 265 E CA -0.676 55.604 56.400 -0.200 0.000 0.779 265 E CB 1.618 31.210 29.700 -0.181 0.000 1.233 265 E HN 0.640 nan 8.360 nan 0.000 0.414 266 S N 3.289 118.923 115.700 -0.109 0.000 2.562 266 S HA 0.111 4.526 4.470 -0.093 0.000 0.281 266 S C 0.014 174.475 174.600 -0.232 0.000 1.333 266 S CA -0.480 57.492 58.200 -0.381 0.000 1.052 266 S CB 0.583 63.029 63.200 -1.257 0.000 0.884 266 S HN 0.593 nan 8.310 nan 0.000 0.506 267 N N 1.782 120.449 118.700 -0.055 0.000 2.626 267 N HA 0.481 5.166 4.740 -0.093 0.000 0.249 267 N C -1.137 174.524 175.510 0.253 0.000 1.021 267 N CA -0.496 52.646 53.050 0.153 0.000 0.886 267 N CB 0.802 39.366 38.487 0.128 0.000 1.149 267 N HN 0.841 nan 8.380 nan 0.000 0.517 268 A N 4.569 127.689 122.820 0.500 0.000 3.266 268 A HA 0.352 4.617 4.320 -0.093 0.000 0.310 268 A C -1.983 175.556 177.584 -0.075 0.000 1.066 268 A CA -0.884 51.279 52.037 0.210 0.000 0.839 268 A CB 0.715 19.862 19.000 0.245 0.000 1.192 268 A HN 0.555 nan 8.150 nan 0.000 0.496 269 P HA -0.146 nan 4.420 nan 0.000 0.226 269 P C 0.566 177.753 177.300 -0.188 0.000 1.153 269 P CA 1.299 64.129 63.100 -0.450 0.000 0.777 269 P CB 0.168 31.681 31.700 -0.312 0.000 0.794 270 D N -0.826 119.524 120.400 -0.083 0.000 2.317 270 D HA -0.036 4.549 4.640 -0.093 0.000 0.211 270 D C 0.317 176.606 176.300 -0.018 0.000 0.966 270 D CA 0.439 54.418 54.000 -0.036 0.000 0.876 270 D CB -0.154 40.642 40.800 -0.006 0.000 0.927 270 D HN 0.062 nan 8.370 nan 0.000 0.519 271 S N -0.619 115.076 115.700 -0.008 0.000 2.524 271 S HA 0.550 4.964 4.470 -0.093 0.000 0.227 271 S C 0.776 175.412 174.600 0.060 0.000 1.304 271 S CA -0.119 58.100 58.200 0.030 0.000 1.185 271 S CB 0.801 64.033 63.200 0.053 0.000 1.104 271 S HN 0.240 nan 8.310 nan 0.000 0.475 272 A N 5.535 128.382 122.820 0.045 0.000 1.903 272 A HA -0.190 4.075 4.320 -0.093 0.000 0.219 272 A C 2.092 179.763 177.584 0.144 0.000 1.191 272 A CA 2.161 54.252 52.037 0.090 0.000 0.638 272 A CB -0.781 18.257 19.000 0.063 0.000 0.823 272 A HN 0.876 nan 8.150 nan 0.000 0.451 273 M N -1.545 118.125 119.600 0.116 0.000 2.144 273 M HA -0.156 4.269 4.480 -0.093 0.000 0.260 273 M C 1.160 177.566 176.300 0.177 0.000 1.067 273 M CA 1.871 57.249 55.300 0.129 0.000 1.095 273 M CB -0.185 32.476 32.600 0.102 0.000 1.365 273 M HN 0.341 nan 8.290 nan 0.000 0.406 274 M N -1.189 118.527 119.600 0.194 0.000 2.495 274 M HA 0.117 4.541 4.480 -0.093 0.000 0.237 274 M C 0.006 176.496 176.300 0.317 0.000 1.131 274 M CA 0.334 55.806 55.300 0.286 0.000 1.032 274 M CB -1.415 31.339 32.600 0.257 0.000 1.513 274 M HN 0.182 nan 8.290 nan 0.000 0.488 275 H N 1.005 120.142 119.070 0.113 0.000 2.473 275 H HA 0.280 4.779 4.556 -0.094 0.000 0.327 275 H C -0.083 175.264 175.328 0.032 0.000 1.105 275 H CA 0.527 56.604 56.048 0.048 0.000 1.280 275 H CB 0.682 30.470 29.762 0.043 0.000 1.450 275 H HN 0.189 nan 8.280 nan 0.000 0.492 276 Q N 1.497 120.976 119.800 -0.535 0.000 2.468 276 Q HA -0.228 4.057 4.340 -0.093 0.000 0.289 276 Q C -0.605 175.324 176.000 -0.119 0.000 1.299 276 Q CA 0.348 55.925 55.803 -0.376 0.000 0.838 276 Q CB -0.834 27.697 28.738 -0.345 0.000 1.195 276 Q HN 0.644 nan 8.270 nan 0.000 0.456 277 Q N 0.564 120.319 119.800 -0.076 0.000 2.221 277 Q HA 0.462 4.747 4.340 -0.093 0.000 0.242 277 Q C 0.362 176.438 176.000 0.126 0.000 0.940 277 Q CA -0.154 55.705 55.803 0.094 0.000 0.896 277 Q CB 1.205 30.114 28.738 0.286 0.000 1.226 277 Q HN 0.037 nan 8.270 nan 0.000 0.463 278 K N 0.918 121.461 120.400 0.239 0.000 2.313 278 K HA 0.539 4.803 4.320 -0.093 0.000 0.235 278 K C -0.705 176.143 176.600 0.413 0.000 1.035 278 K CA -0.748 55.713 56.287 0.290 0.000 0.868 278 K CB 1.824 34.423 32.500 0.165 0.000 1.232 278 K HN 0.566 nan 8.250 nan 0.000 0.459 279 Q N 0.465 120.512 119.800 0.412 0.000 2.352 279 Q HA 0.423 4.707 4.340 -0.093 0.000 0.270 279 Q C -2.127 174.022 176.000 0.249 0.000 1.006 279 Q CA -0.626 55.403 55.803 0.375 0.000 0.880 279 Q CB 2.430 31.513 28.738 0.575 0.000 1.392 279 Q HN 0.351 nan 8.270 nan 0.000 0.401 280 V N 4.500 124.494 119.914 0.134 0.000 2.656 280 V HA 0.688 4.753 4.120 -0.093 0.000 0.307 280 V C -2.618 173.503 176.094 0.045 0.000 1.051 280 V CA -2.122 60.234 62.300 0.092 0.000 0.893 280 V CB 2.317 34.163 31.823 0.039 0.000 0.999 280 V HN 0.729 nan 8.190 nan 0.000 0.426 281 P HA 0.330 nan 4.420 nan 0.000 0.274 281 P C -1.364 175.929 177.300 -0.011 0.000 1.256 281 P CA -0.328 62.741 63.100 -0.052 0.000 0.795 281 P CB 0.647 32.323 31.700 -0.040 0.000 1.038 282 C N 2.883 122.176 119.300 -0.012 0.000 2.344 282 C HA 0.519 4.924 4.460 -0.093 0.000 0.326 282 C C -0.949 174.085 174.990 0.074 0.000 1.201 282 C CA -0.636 58.395 59.018 0.021 0.000 1.410 282 C CB -1.299 26.435 27.740 -0.011 0.000 2.070 282 C HN 0.298 nan 8.230 nan 0.000 0.445 283 I N 6.109 126.718 120.570 0.066 0.000 2.312 283 I HA 0.323 4.438 4.170 -0.093 0.000 0.290 283 I C 0.572 176.710 176.117 0.035 0.000 1.008 283 I CA 0.235 61.580 61.300 0.075 0.000 1.226 283 I CB 1.159 39.210 38.000 0.086 0.000 1.371 283 I HN 0.599 nan 8.210 nan 0.000 0.468 284 T N 4.741 119.307 114.554 0.020 0.000 2.772 284 T HA 0.331 4.625 4.350 -0.093 0.000 0.288 284 T C 0.118 174.804 174.700 -0.024 0.000 0.994 284 T CA -0.414 61.675 62.100 -0.017 0.000 0.951 284 T CB 1.187 70.025 68.868 -0.049 0.000 0.933 284 T HN 0.585 nan 8.240 nan 0.000 0.447 285 S N 2.784 118.480 115.700 -0.006 0.000 2.502 285 S HA 0.573 4.988 4.470 -0.093 0.000 0.304 285 S C 0.124 174.743 174.600 0.032 0.000 1.097 285 S CA -0.747 57.464 58.200 0.018 0.000 1.045 285 S CB 0.839 64.055 63.200 0.027 0.000 1.019 285 S HN 0.631 nan 8.310 nan 0.000 0.481 286 M N 4.536 124.179 119.600 0.072 0.000 2.496 286 M HA 0.412 4.837 4.480 -0.093 0.000 0.330 286 M C -0.600 175.785 176.300 0.141 0.000 1.133 286 M CA 0.073 55.436 55.300 0.104 0.000 0.964 286 M CB 0.441 33.133 32.600 0.154 0.000 1.401 286 M HN 0.479 nan 8.290 nan 0.000 0.520 287 L N 0.774 122.078 121.223 0.136 0.000 2.455 287 L HA 0.106 4.391 4.340 -0.093 0.000 0.272 287 L C 1.276 178.220 176.870 0.123 0.000 1.174 287 L CA 0.198 55.160 54.840 0.203 0.000 0.869 287 L CB 0.426 42.605 42.059 0.199 0.000 1.130 287 L HN 0.414 nan 8.230 nan 0.000 0.474 288 T N -0.394 114.234 114.554 0.123 0.000 3.054 288 T HA 0.264 4.559 4.350 -0.093 0.000 0.255 288 T C 0.683 175.259 174.700 -0.205 0.000 1.035 288 T CA -0.267 61.822 62.100 -0.018 0.000 0.941 288 T CB 0.284 69.168 68.868 0.026 0.000 1.026 288 T HN 0.575 nan 8.240 nan 0.000 0.533 289 R N -0.234 120.013 120.500 -0.421 0.000 2.817 289 R HA 0.645 4.929 4.340 -0.093 0.000 0.268 289 R C -1.181 174.814 176.300 -0.508 0.000 1.027 289 R CA -1.041 54.669 56.100 -0.650 0.000 0.928 289 R CB 1.450 31.103 30.300 -1.078 0.000 1.228 289 R HN 0.089 nan 8.270 nan 0.000 0.469 290 L N 1.654 122.589 121.223 -0.480 0.000 2.395 290 L HA 0.338 4.623 4.340 -0.093 0.000 0.269 290 L C -0.543 176.307 176.870 -0.033 0.000 1.133 290 L CA -0.696 53.965 54.840 -0.298 0.000 0.812 290 L CB 0.643 42.347 42.059 -0.591 0.000 1.125 290 L HN 0.287 nan 8.230 nan 0.000 0.452 291 L N 4.067 125.354 121.223 0.107 0.000 2.345 291 L HA 0.533 4.818 4.340 -0.093 0.000 0.274 291 L C -0.865 175.989 176.870 -0.027 0.000 0.999 291 L CA -0.261 54.658 54.840 0.131 0.000 0.849 291 L CB 1.488 43.567 42.059 0.033 0.000 1.220 291 L HN 0.206 nan 8.230 nan 0.000 0.422 292 V N 6.308 126.252 119.914 0.050 0.000 2.409 292 V HA 0.309 4.374 4.120 -0.093 0.000 0.291 292 V C 0.748 176.826 176.094 -0.027 0.000 1.020 292 V CA -0.298 62.009 62.300 0.013 0.000 0.848 292 V CB 1.217 33.097 31.823 0.094 0.000 0.990 292 V HN 0.699 nan 8.190 nan 0.000 0.430 293 F N 2.891 122.891 119.950 0.083 0.000 2.113 293 F HA 0.241 4.712 4.527 -0.093 0.000 0.297 293 F C 1.805 177.600 175.800 -0.007 0.000 1.103 293 F CA 1.458 59.479 58.000 0.034 0.000 1.248 293 F CB -0.620 38.397 39.000 0.028 0.000 0.999 293 F HN 0.778 nan 8.300 nan 0.000 0.475 294 G N 0.370 109.277 108.800 0.177 0.000 2.916 294 G HA2 -0.324 3.581 3.960 -0.093 0.000 0.533 294 G HA3 -0.324 3.581 3.960 -0.093 0.000 0.533 294 G C -0.427 174.506 174.900 0.055 0.000 1.516 294 G CA -0.256 44.889 45.100 0.075 0.000 0.944 294 G HN 0.435 nan 8.290 nan 0.000 0.555 295 K N 0.606 121.018 120.400 0.021 0.000 2.234 295 K HA 0.443 4.708 4.320 -0.093 0.000 0.282 295 K C 0.587 177.189 176.600 0.003 0.000 1.039 295 K CA -0.734 55.556 56.287 0.005 0.000 0.928 295 K CB 0.497 33.010 32.500 0.021 0.000 1.039 295 K HN 0.373 nan 8.250 nan 0.000 0.470 296 K N 3.313 123.703 120.400 -0.015 0.000 2.350 296 K HA -0.028 4.237 4.320 -0.093 0.000 0.279 296 K C 0.839 177.457 176.600 0.031 0.000 1.027 296 K CA 0.301 56.586 56.287 -0.003 0.000 0.969 296 K CB 0.977 33.458 32.500 -0.031 0.000 0.954 296 K HN 0.744 nan 8.250 nan 0.000 0.474 297 Q N 1.068 120.872 119.800 0.006 0.000 2.062 297 Q HA -0.205 4.080 4.340 -0.093 0.000 0.209 297 Q C 1.364 177.374 176.000 0.016 0.000 0.996 297 Q CA 2.556 58.360 55.803 0.002 0.000 0.859 297 Q CB -0.010 28.716 28.738 -0.020 0.000 0.920 297 Q HN 0.734 nan 8.270 nan 0.000 0.415 298 S N -0.704 115.007 115.700 0.019 0.000 2.660 298 S HA -0.071 4.344 4.470 -0.093 0.000 0.223 298 S C 0.228 174.876 174.600 0.079 0.000 0.963 298 S CA -0.076 58.143 58.200 0.033 0.000 0.932 298 S CB -0.177 63.035 63.200 0.020 0.000 0.775 298 S HN 0.286 nan 8.310 nan 0.000 0.531 299 H N 2.376 121.433 119.070 -0.021 0.000 3.089 299 H HA 0.566 5.067 4.556 -0.092 0.000 0.262 299 H C 0.350 175.667 175.328 -0.018 0.000 1.160 299 H CA -0.412 55.623 56.048 -0.021 0.000 1.482 299 H CB -0.890 28.854 29.762 -0.031 0.000 1.511 299 H HN 0.337 nan 8.280 nan 0.000 0.483 300 L N 0.000 121.050 121.223 -0.288 0.000 2.949 300 L HA 0.000 4.284 4.340 -0.093 0.000 0.249 300 L CA 0.000 54.706 54.840 -0.222 0.000 0.813 300 L CB 0.000 41.918 42.059 -0.234 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502