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 3bvs_1_A DATA FIRST_RESID -1 DATA SEQUENCE VPMHPFVKAL QEHFTAHQNP EKAEPMARYM KNHFLFLGIQ TPERRQLLKD DATA SEQUENCE IIQIHTLPDQ KDFQIIIREL WDLPEREFQA AALDIMQKYK KHINETHIPF DATA SEQUENCE LEELIVTKSW WDSVDSIVPT FLGDIFLKHP ELISAYIPKW IASDNIWLQR DATA SEQUENCE AAILFQLKYK QKMDEELLFW IIGQLHSSKE FFIQKAIGWV LREYAKTNPD DATA SEQUENCE VVWEYVQNNE LAPLSKREAI KHIKQNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 V HA 0.000 nan 4.120 nan 0.000 0.244 -1 V C 0.000 176.073 176.094 -0.036 0.000 1.182 -1 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 -1 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 0 P HA 0.557 nan 4.420 nan 0.000 0.304 0 P C 0.442 177.737 177.300 -0.008 0.000 1.365 0 P CA -0.581 62.502 63.100 -0.029 0.000 0.935 0 P CB 1.970 33.634 31.700 -0.060 0.000 1.091 1 M N 0.223 119.830 119.600 0.011 0.000 2.476 1 M HA 0.002 4.490 4.480 0.014 0.000 0.262 1 M C 0.327 176.646 176.300 0.032 0.000 1.111 1 M CA 0.293 55.598 55.300 0.008 0.000 1.127 1 M CB -0.393 32.201 32.600 -0.009 0.000 1.376 1 M HN 0.614 nan 8.290 nan 0.000 0.465 2 H N 1.324 120.389 119.070 -0.007 0.000 2.975 2 H HA 0.022 4.586 4.556 0.014 0.000 0.303 2 H C -1.826 173.524 175.328 0.036 0.000 1.023 2 H CA -0.984 55.077 56.048 0.022 0.000 1.473 2 H CB 0.963 30.746 29.762 0.035 0.000 1.498 2 H HN -0.031 nan 8.280 nan 0.000 0.549 3 P HA -0.218 nan 4.420 nan 0.000 0.216 3 P C 1.049 178.453 177.300 0.174 0.000 1.150 3 P CA 1.122 64.295 63.100 0.121 0.000 0.843 3 P CB 0.010 31.772 31.700 0.103 0.000 0.787 4 F N -0.121 120.004 119.950 0.291 0.000 2.146 4 F HA -0.154 4.380 4.527 0.011 0.000 0.298 4 F C 1.971 177.701 175.800 -0.116 0.000 1.096 4 F CA 1.233 59.230 58.000 -0.005 0.000 1.275 4 F CB -0.575 38.453 39.000 0.047 0.000 1.008 4 F HN -0.309 nan 8.300 nan 0.000 0.480 5 V N -0.065 119.898 119.914 0.082 0.000 2.453 5 V HA -0.245 3.883 4.120 0.014 0.000 0.247 5 V C 2.240 178.236 176.094 -0.164 0.000 1.048 5 V CA 1.798 64.055 62.300 -0.072 0.000 1.049 5 V CB -0.579 31.229 31.823 -0.026 0.000 0.672 5 V HN 0.149 nan 8.190 nan 0.000 0.457 6 K N 0.893 121.238 120.400 -0.091 0.000 2.057 6 K HA 0.001 4.330 4.320 0.014 0.000 0.206 6 K C 2.256 178.787 176.600 -0.114 0.000 1.050 6 K CA 1.488 57.720 56.287 -0.090 0.000 0.935 6 K CB -0.869 31.614 32.500 -0.029 0.000 0.715 6 K HN 0.429 nan 8.250 nan 0.000 0.439 7 A N 0.665 123.372 122.820 -0.189 0.000 1.883 7 A HA -0.175 4.154 4.320 0.014 0.000 0.217 7 A C 2.152 179.604 177.584 -0.220 0.000 1.186 7 A CA 1.505 53.409 52.037 -0.221 0.000 0.624 7 A CB -0.794 17.887 19.000 -0.531 0.000 0.822 7 A HN 0.225 nan 8.150 nan 0.000 0.444 8 L N -0.236 120.754 121.223 -0.388 0.000 2.042 8 L HA -0.242 4.107 4.340 0.014 0.000 0.210 8 L C 2.707 179.471 176.870 -0.177 0.000 1.076 8 L CA 2.570 57.191 54.840 -0.366 0.000 0.749 8 L CB -0.544 41.203 42.059 -0.520 0.000 0.893 8 L HN 0.648 nan 8.230 nan 0.000 0.432 9 Q N -1.011 118.725 119.800 -0.106 0.000 2.084 9 Q HA -0.222 4.126 4.340 0.014 0.000 0.202 9 Q C 2.111 178.217 176.000 0.176 0.000 0.978 9 Q CA 1.966 57.798 55.803 0.047 0.000 0.844 9 Q CB 0.049 28.641 28.738 -0.243 0.000 0.898 9 Q HN 0.521 nan 8.270 nan 0.000 0.426 10 E N -0.608 119.654 120.200 0.103 0.000 2.051 10 E HA -0.201 4.158 4.350 0.014 0.000 0.192 10 E C 1.799 178.557 176.600 0.262 0.000 0.991 10 E CA 1.451 57.941 56.400 0.150 0.000 0.799 10 E CB -0.536 29.227 29.700 0.104 0.000 0.748 10 E HN 0.597 nan 8.360 nan 0.000 0.449 11 H N -0.722 118.446 119.070 0.163 0.000 2.326 11 H HA -0.020 4.541 4.556 0.009 0.000 0.301 11 H C 1.788 177.355 175.328 0.397 0.000 1.081 11 H CA 1.774 57.971 56.048 0.248 0.000 1.334 11 H CB -0.476 29.387 29.762 0.169 0.000 1.385 11 H HN 0.229 nan 8.280 nan 0.000 0.504 12 F N 0.222 120.229 119.950 0.095 0.000 2.134 12 F HA -0.166 4.370 4.527 0.016 0.000 0.299 12 F C 2.723 178.549 175.800 0.044 0.000 1.097 12 F CA 1.691 59.673 58.000 -0.029 0.000 1.264 12 F CB -1.090 37.834 39.000 -0.126 0.000 1.001 12 F HN 0.158 nan 8.300 nan 0.000 0.479 13 T N -0.161 114.594 114.554 0.334 0.000 2.788 13 T HA -0.134 4.225 4.350 0.014 0.000 0.268 13 T C 2.254 177.042 174.700 0.146 0.000 1.044 13 T CA 1.226 63.459 62.100 0.221 0.000 1.139 13 T CB -0.623 68.368 68.868 0.206 0.000 0.867 13 T HN 0.254 nan 8.240 nan 0.000 0.454 14 A N 0.973 123.892 122.820 0.165 0.000 2.024 14 A HA -0.137 4.192 4.320 0.014 0.000 0.220 14 A C 1.632 179.173 177.584 -0.072 0.000 1.164 14 A CA 1.134 53.210 52.037 0.064 0.000 0.643 14 A CB -0.567 18.497 19.000 0.106 0.000 0.806 14 A HN 0.663 nan 8.150 nan 0.000 0.451 15 H N -0.111 118.928 119.070 -0.052 0.000 2.487 15 H HA 0.106 4.672 4.556 0.016 0.000 0.290 15 H C 0.110 175.385 175.328 -0.088 0.000 1.081 15 H CA -0.050 55.938 56.048 -0.099 0.000 1.116 15 H CB -0.010 29.637 29.762 -0.192 0.000 1.560 15 H HN 0.829 nan 8.280 nan 0.000 0.548 16 Q N 1.260 121.080 119.800 0.034 0.000 2.454 16 Q HA 0.066 4.414 4.340 0.014 0.000 0.247 16 Q C -0.200 175.800 176.000 -0.001 0.000 1.028 16 Q CA -0.096 55.715 55.803 0.013 0.000 0.910 16 Q CB 1.135 29.893 28.738 0.034 0.000 1.276 16 Q HN 0.083 nan 8.270 nan 0.000 0.489 17 N N 2.049 120.747 118.700 -0.002 0.000 2.576 17 N HA 0.237 4.985 4.740 0.014 0.000 0.269 17 N C -2.399 173.112 175.510 0.002 0.000 1.058 17 N CA -1.912 51.134 53.050 -0.007 0.000 0.860 17 N CB 1.783 40.261 38.487 -0.016 0.000 1.249 17 N HN 0.337 nan 8.380 nan 0.000 0.525 18 P HA -0.066 nan 4.420 nan 0.000 0.220 18 P C 1.019 178.319 177.300 0.000 0.000 1.148 18 P CA 0.972 64.078 63.100 0.010 0.000 0.803 18 P CB 0.617 32.323 31.700 0.009 0.000 0.782 19 E N -0.202 119.993 120.200 -0.008 0.000 2.047 19 E HA -0.144 4.214 4.350 0.014 0.000 0.191 19 E C 1.956 178.541 176.600 -0.025 0.000 0.987 19 E CA 1.066 57.457 56.400 -0.015 0.000 0.799 19 E CB -0.944 28.746 29.700 -0.016 0.000 0.752 19 E HN 0.448 nan 8.360 nan 0.000 0.449 20 K N -0.057 120.327 120.400 -0.027 0.000 2.147 20 K HA 0.005 4.333 4.320 0.014 0.000 0.205 20 K C 2.398 178.964 176.600 -0.057 0.000 1.049 20 K CA 0.852 57.114 56.287 -0.042 0.000 0.936 20 K CB -0.268 32.209 32.500 -0.039 0.000 0.722 20 K HN 0.240 nan 8.250 nan 0.000 0.446 21 A N 1.819 124.623 122.820 -0.027 0.000 1.865 21 A HA -0.264 4.064 4.320 0.014 0.000 0.217 21 A C 2.333 179.875 177.584 -0.070 0.000 1.191 21 A CA 2.478 54.508 52.037 -0.012 0.000 0.623 21 A CB -1.029 18.012 19.000 0.069 0.000 0.826 21 A HN 0.452 nan 8.150 nan 0.000 0.444 22 E N 0.267 120.443 120.200 -0.039 0.000 2.048 22 E HA -0.228 4.130 4.350 0.014 0.000 0.202 22 E C 0.343 176.901 176.600 -0.070 0.000 1.021 22 E CA 1.897 58.273 56.400 -0.040 0.000 0.825 22 E CB -2.659 27.027 29.700 -0.023 0.000 0.756 22 E HN 0.676 nan 8.360 nan 0.000 0.454 23 P HA -0.072 nan 4.420 nan 0.000 0.223 23 P C 1.630 178.855 177.300 -0.125 0.000 1.151 23 P CA 1.405 64.459 63.100 -0.076 0.000 0.787 23 P CB -0.159 31.498 31.700 -0.071 0.000 0.788 24 M N -0.217 119.224 119.600 -0.266 0.000 2.099 24 M HA -0.063 4.426 4.480 0.014 0.000 0.262 24 M C 2.391 178.275 176.300 -0.692 0.000 1.067 24 M CA 2.030 56.997 55.300 -0.554 0.000 1.124 24 M CB -0.883 31.166 32.600 -0.918 0.000 1.353 24 M HN -0.090 nan 8.290 nan 0.000 0.410 25 A N 1.093 123.597 122.820 -0.526 0.000 1.930 25 A HA -0.188 4.140 4.320 0.014 0.000 0.217 25 A C 2.085 179.643 177.584 -0.044 0.000 1.175 25 A CA 1.869 53.821 52.037 -0.141 0.000 0.627 25 A CB -0.732 18.320 19.000 0.086 0.000 0.815 25 A HN 0.581 nan 8.150 nan 0.000 0.443 26 R N -1.551 118.927 120.500 -0.036 0.000 2.073 26 R HA -0.202 4.146 4.340 0.014 0.000 0.234 26 R C 2.111 178.477 176.300 0.111 0.000 1.134 26 R CA 1.955 58.066 56.100 0.017 0.000 0.952 26 R CB -1.000 29.313 30.300 0.021 0.000 0.850 26 R HN 0.516 nan 8.270 nan 0.000 0.433 27 Y N -0.023 120.287 120.300 0.015 0.000 2.465 27 Y HA -0.076 4.482 4.550 0.014 0.000 0.289 27 Y C 0.999 177.095 175.900 0.327 0.000 1.150 27 Y CA 0.761 58.950 58.100 0.149 0.000 1.293 27 Y CB 0.253 38.786 38.460 0.122 0.000 0.977 27 Y HN 0.150 nan 8.280 nan 0.000 0.556 28 M N 0.903 120.584 119.600 0.135 0.000 2.549 28 M HA 0.144 4.632 4.480 0.014 0.000 0.273 28 M C 0.082 176.265 176.300 -0.195 0.000 1.213 28 M CA -0.286 55.064 55.300 0.084 0.000 0.976 28 M CB -0.152 32.556 32.600 0.180 0.000 1.457 28 M HN -0.060 nan 8.290 nan 0.000 0.485 29 K N 0.264 120.623 120.400 -0.068 0.000 3.016 29 K HA -0.255 4.074 4.320 0.014 0.000 0.262 29 K C -0.094 176.198 176.600 -0.513 0.000 1.043 29 K CA 0.867 57.003 56.287 -0.251 0.000 0.761 29 K CB -2.694 29.661 32.500 -0.240 0.000 1.230 29 K HN 0.671 nan 8.250 nan 0.000 0.485 30 N N -1.236 117.268 118.700 -0.328 0.000 2.693 30 N HA -0.251 4.498 4.740 0.014 0.000 0.249 30 N C 0.294 175.527 175.510 -0.462 0.000 1.119 30 N CA 1.038 53.912 53.050 -0.293 0.000 0.717 30 N CB -0.626 37.741 38.487 -0.200 0.000 1.071 30 N HN 0.492 nan 8.380 nan 0.000 0.555 31 H N -1.315 117.383 119.070 -0.620 0.000 2.502 31 H HA 0.096 4.660 4.556 0.014 0.000 0.283 31 H C 0.188 174.852 175.328 -1.106 0.000 1.015 31 H CA 0.966 56.399 56.048 -1.024 0.000 1.298 31 H CB 0.153 28.926 29.762 -1.649 0.000 1.411 31 H HN 0.290 nan 8.280 nan 0.000 0.556 32 F N -0.142 119.751 119.950 -0.094 0.000 2.576 32 F HA 0.304 4.840 4.527 0.016 0.000 0.313 32 F C -0.130 175.666 175.800 -0.007 0.000 1.078 32 F CA -1.345 56.584 58.000 -0.118 0.000 0.921 32 F CB 1.324 40.152 39.000 -0.287 0.000 1.232 32 F HN -0.299 nan 8.300 nan 0.000 0.459 33 L N 2.207 123.508 121.223 0.130 0.000 2.439 33 L HA 0.287 4.635 4.340 0.014 0.000 0.269 33 L C -0.771 176.128 176.870 0.048 0.000 1.179 33 L CA 0.300 55.212 54.840 0.119 0.000 0.828 33 L CB -0.106 41.989 42.059 0.059 0.000 1.106 33 L HN 0.406 nan 8.230 nan 0.000 0.467 34 F N 2.432 122.392 119.950 0.018 0.000 2.563 34 F HA 0.364 4.897 4.527 0.011 0.000 0.316 34 F C 0.836 176.623 175.800 -0.022 0.000 1.076 34 F CA -0.598 57.392 58.000 -0.017 0.000 0.921 34 F CB 1.460 40.448 39.000 -0.020 0.000 1.209 34 F HN 0.257 nan 8.300 nan 0.000 0.462 35 L N 2.083 123.362 121.223 0.095 0.000 2.313 35 L HA 0.168 4.517 4.340 0.014 0.000 0.214 35 L C 1.118 178.023 176.870 0.059 0.000 1.119 35 L CA 0.867 55.739 54.840 0.053 0.000 0.809 35 L CB -0.540 41.501 42.059 -0.030 0.000 0.933 35 L HN 0.990 nan 8.230 nan 0.000 0.449 36 G N 1.341 110.205 108.800 0.108 0.000 2.414 36 G HA2 -0.228 3.741 3.960 0.014 0.000 0.256 36 G HA3 -0.228 3.741 3.960 0.014 0.000 0.256 36 G C -0.319 174.568 174.900 -0.022 0.000 1.128 36 G CA -0.415 44.710 45.100 0.041 0.000 0.944 36 G HN 0.244 nan 8.290 nan 0.000 0.500 37 I N 0.341 120.882 120.570 -0.048 0.000 2.439 37 I HA 0.311 4.490 4.170 0.014 0.000 0.283 37 I C 0.528 176.580 176.117 -0.110 0.000 1.023 37 I CA -0.749 60.465 61.300 -0.143 0.000 1.100 37 I CB 1.619 39.416 38.000 -0.337 0.000 1.238 37 I HN 0.195 nan 8.210 nan 0.000 0.445 38 Q N 2.711 122.461 119.800 -0.084 0.000 2.368 38 Q HA 0.194 4.543 4.340 0.014 0.000 0.237 38 Q C 1.205 177.170 176.000 -0.059 0.000 0.987 38 Q CA -0.103 55.671 55.803 -0.047 0.000 0.896 38 Q CB 1.205 29.921 28.738 -0.037 0.000 1.241 38 Q HN 0.620 nan 8.270 nan 0.000 0.485 39 T N 2.252 116.797 114.554 -0.016 0.000 2.620 39 T HA -0.184 4.174 4.350 0.014 0.000 0.267 39 T C -1.119 173.565 174.700 -0.026 0.000 1.044 39 T CA 1.956 64.051 62.100 -0.008 0.000 1.161 39 T CB -1.060 67.831 68.868 0.038 0.000 0.862 39 T HN 0.518 nan 8.240 nan 0.000 0.438 40 P HA -0.078 nan 4.420 nan 0.000 0.214 40 P C 1.410 178.678 177.300 -0.053 0.000 1.163 40 P CA 1.231 64.318 63.100 -0.022 0.000 0.889 40 P CB -0.062 31.629 31.700 -0.015 0.000 0.790 41 E N -0.807 119.342 120.200 -0.085 0.000 2.085 41 E HA -0.191 4.167 4.350 0.014 0.000 0.194 41 E C 2.112 178.581 176.600 -0.217 0.000 0.994 41 E CA 1.087 57.403 56.400 -0.139 0.000 0.801 41 E CB -0.783 28.824 29.700 -0.156 0.000 0.743 41 E HN 0.158 nan 8.360 nan 0.000 0.453 42 R N 0.396 120.750 120.500 -0.244 0.000 2.073 42 R HA -0.068 4.280 4.340 0.014 0.000 0.234 42 R C 2.254 178.475 176.300 -0.131 0.000 1.134 42 R CA 1.483 57.371 56.100 -0.354 0.000 0.952 42 R CB -0.014 30.116 30.300 -0.283 0.000 0.850 42 R HN 0.065 nan 8.270 nan 0.000 0.433 43 R N -0.261 120.215 120.500 -0.039 0.000 2.075 43 R HA -0.151 4.197 4.340 0.014 0.000 0.232 43 R C 2.388 178.712 176.300 0.040 0.000 1.126 43 R CA 1.584 57.706 56.100 0.036 0.000 0.963 43 R CB -0.232 30.091 30.300 0.038 0.000 0.858 43 R HN 0.141 nan 8.270 nan 0.000 0.435 44 Q N 0.972 120.770 119.800 -0.003 0.000 2.061 44 Q HA -0.117 4.232 4.340 0.014 0.000 0.204 44 Q C 1.877 177.898 176.000 0.034 0.000 0.984 44 Q CA 1.674 57.481 55.803 0.007 0.000 0.846 44 Q CB -0.259 28.465 28.738 -0.023 0.000 0.902 44 Q HN 0.336 nan 8.270 nan 0.000 0.421 45 L N -0.302 120.906 121.223 -0.025 0.000 2.083 45 L HA -0.166 4.182 4.340 0.014 0.000 0.209 45 L C 2.250 179.320 176.870 0.333 0.000 1.083 45 L CA 0.697 55.583 54.840 0.077 0.000 0.752 45 L CB -0.574 41.352 42.059 -0.221 0.000 0.899 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 L N 0.371 121.778 121.223 0.308 0.000 2.005 46 L HA -0.215 4.133 4.340 0.014 0.000 0.207 46 L C 2.552 179.538 176.870 0.193 0.000 1.072 46 L CA 1.863 56.875 54.840 0.286 0.000 0.744 46 L CB -0.608 41.620 42.059 0.282 0.000 0.895 46 L HN 0.092 nan 8.230 nan 0.000 0.433 47 K N -0.292 120.198 120.400 0.150 0.000 2.032 47 K HA -0.283 4.045 4.320 0.014 0.000 0.218 47 K C 1.808 178.476 176.600 0.113 0.000 1.054 47 K CA 2.395 58.753 56.287 0.117 0.000 0.941 47 K CB -0.404 32.147 32.500 0.084 0.000 0.720 47 K HN 0.455 nan 8.250 nan 0.000 0.449 48 D N 0.416 120.885 120.400 0.114 0.000 2.154 48 D HA -0.221 4.428 4.640 0.014 0.000 0.190 48 D C 1.907 178.232 176.300 0.042 0.000 1.003 48 D CA 1.496 55.544 54.000 0.079 0.000 0.849 48 D CB -0.287 40.581 40.800 0.113 0.000 0.942 48 D HN 0.257 nan 8.370 nan 0.000 0.446 49 I N 0.655 121.239 120.570 0.024 0.000 2.394 49 I HA -0.139 4.039 4.170 0.014 0.000 0.251 49 I C 2.539 178.720 176.117 0.107 0.000 1.136 49 I CA 0.554 61.819 61.300 -0.058 0.000 1.425 49 I CB -0.743 37.061 38.000 -0.326 0.000 1.079 49 I HN 0.062 nan 8.210 nan 0.000 0.425 50 I N 0.335 121.030 120.570 0.209 0.000 2.252 50 I HA -0.313 3.865 4.170 0.014 0.000 0.245 50 I C 2.588 178.850 176.117 0.242 0.000 1.102 50 I CA 1.368 62.878 61.300 0.349 0.000 1.385 50 I CB -0.218 37.938 38.000 0.261 0.000 1.064 50 I HN 0.303 nan 8.210 nan 0.000 0.414 51 Q N 0.380 120.274 119.800 0.155 0.000 2.096 51 Q HA -0.105 4.243 4.340 0.014 0.000 0.197 51 Q C 2.329 178.388 176.000 0.098 0.000 0.964 51 Q CA 1.198 57.066 55.803 0.108 0.000 0.838 51 Q CB 0.049 28.832 28.738 0.075 0.000 0.906 51 Q HN 0.462 nan 8.270 nan 0.000 0.444 52 I N 0.303 120.930 120.570 0.095 0.000 2.069 52 I HA -0.338 3.841 4.170 0.014 0.000 0.237 52 I C 2.082 178.228 176.117 0.049 0.000 1.053 52 I CA 1.458 62.789 61.300 0.052 0.000 1.311 52 I CB -0.324 37.697 38.000 0.034 0.000 1.030 52 I HN 0.313 nan 8.210 nan 0.000 0.398 53 H N 0.445 119.567 119.070 0.088 0.000 2.548 53 H HA 0.038 4.601 4.556 0.012 0.000 0.268 53 H C 0.517 175.954 175.328 0.181 0.000 0.975 53 H CA 0.936 57.077 56.048 0.156 0.000 1.195 53 H CB -0.076 29.841 29.762 0.259 0.000 1.397 53 H HN 0.512 nan 8.280 nan 0.000 0.572 54 T N -0.810 113.899 114.554 0.258 0.000 0.541 54 T HA -0.252 4.106 4.350 0.014 0.000 0.774 54 T C -0.198 174.613 174.700 0.186 0.000 0.992 54 T CA -0.090 62.117 62.100 0.178 0.000 4.077 54 T CB -0.681 68.253 68.868 0.110 0.000 2.303 54 T HN 0.209 nan 8.240 nan 0.000 0.398 55 L N 3.986 125.255 121.223 0.076 0.000 2.410 55 L HA 0.514 4.862 4.340 0.014 0.000 0.273 55 L C -1.593 175.253 176.870 -0.041 0.000 1.144 55 L CA -1.066 53.744 54.840 -0.050 0.000 0.863 55 L CB 0.004 41.998 42.059 -0.107 0.000 1.140 55 L HN 0.728 nan 8.230 nan 0.000 0.463 56 P HA -0.072 nan 4.420 nan 0.000 0.266 56 P C -0.784 176.571 177.300 0.091 0.000 1.193 56 P CA -0.150 62.938 63.100 -0.020 0.000 0.770 56 P CB 0.288 31.899 31.700 -0.148 0.000 0.836 57 D N 1.895 122.333 120.400 0.064 0.000 2.730 57 D HA -0.138 4.511 4.640 0.014 0.000 0.225 57 D C 1.186 177.490 176.300 0.007 0.000 1.107 57 D CA 0.297 54.321 54.000 0.040 0.000 0.837 57 D CB 0.827 41.628 40.800 0.001 0.000 1.171 57 D HN 0.388 nan 8.370 nan 0.000 0.498 58 Q N 3.948 123.750 119.800 0.004 0.000 2.308 58 Q HA -0.206 4.142 4.340 0.014 0.000 0.209 58 Q C 1.353 177.225 176.000 -0.213 0.000 0.985 58 Q CA 1.562 57.267 55.803 -0.163 0.000 0.881 58 Q CB -0.160 28.383 28.738 -0.324 0.000 0.917 58 Q HN 0.450 nan 8.270 nan 0.000 0.443 59 K N 0.094 120.394 120.400 -0.165 0.000 2.442 59 K HA -0.092 4.236 4.320 0.014 0.000 0.198 59 K C 0.470 176.932 176.600 -0.231 0.000 1.042 59 K CA 0.985 57.165 56.287 -0.177 0.000 0.958 59 K CB 0.121 32.548 32.500 -0.122 0.000 0.766 59 K HN 0.346 nan 8.250 nan 0.000 0.474 60 D N 0.109 120.383 120.400 -0.210 0.000 2.350 60 D HA -0.048 4.600 4.640 0.014 0.000 0.213 60 D C 1.394 177.481 176.300 -0.355 0.000 1.031 60 D CA 0.145 54.028 54.000 -0.196 0.000 0.861 60 D CB -0.015 40.779 40.800 -0.009 0.000 0.926 60 D HN 0.208 nan 8.370 nan 0.000 0.520 61 F N 1.333 120.920 119.950 -0.606 0.000 2.126 61 F HA -0.168 4.368 4.527 0.015 0.000 0.299 61 F C 2.021 177.523 175.800 -0.496 0.000 1.096 61 F CA 1.298 58.831 58.000 -0.779 0.000 1.255 61 F CB -0.735 37.419 39.000 -1.411 0.000 0.997 61 F HN -0.151 nan 8.300 nan 0.000 0.479 62 Q N 0.766 119.846 119.800 -1.199 0.000 2.084 62 Q HA -0.128 4.220 4.340 0.014 0.000 0.202 62 Q C 2.378 178.123 176.000 -0.426 0.000 0.978 62 Q CA 2.316 57.505 55.803 -1.022 0.000 0.844 62 Q CB -0.299 27.657 28.738 -1.302 0.000 0.898 62 Q HN 0.612 nan 8.270 nan 0.000 0.426 63 I N 0.220 120.592 120.570 -0.331 0.000 2.286 63 I HA -0.291 3.888 4.170 0.014 0.000 0.248 63 I C 2.071 178.128 176.117 -0.100 0.000 1.115 63 I CA 1.018 62.226 61.300 -0.152 0.000 1.392 63 I CB -0.290 37.662 38.000 -0.080 0.000 1.065 63 I HN 0.237 nan 8.210 nan 0.000 0.418 64 I N 0.735 121.203 120.570 -0.169 0.000 2.179 64 I HA -0.298 3.880 4.170 0.014 0.000 0.242 64 I C 2.486 178.610 176.117 0.011 0.000 1.088 64 I CA 1.701 62.911 61.300 -0.150 0.000 1.357 64 I CB -0.248 37.608 38.000 -0.240 0.000 1.051 64 I HN 0.147 nan 8.210 nan 0.000 0.409 65 I N 0.121 120.730 120.570 0.064 0.000 2.252 65 I HA -0.247 3.931 4.170 0.014 0.000 0.245 65 I C 2.770 179.005 176.117 0.197 0.000 1.102 65 I CA 1.215 62.626 61.300 0.185 0.000 1.385 65 I CB -0.385 37.773 38.000 0.263 0.000 1.064 65 I HN 0.156 nan 8.210 nan 0.000 0.414 66 R N 0.668 121.243 120.500 0.127 0.000 2.066 66 R HA -0.154 4.194 4.340 0.014 0.000 0.232 66 R C 2.194 178.566 176.300 0.120 0.000 1.131 66 R CA 1.401 57.571 56.100 0.117 0.000 0.955 66 R CB -0.249 30.091 30.300 0.066 0.000 0.851 66 R HN 0.444 nan 8.270 nan 0.000 0.432 67 E N 0.675 120.911 120.200 0.060 0.000 2.058 67 E HA -0.204 4.154 4.350 0.014 0.000 0.194 67 E C 2.125 178.728 176.600 0.006 0.000 0.997 67 E CA 1.137 57.550 56.400 0.022 0.000 0.801 67 E CB -0.154 29.545 29.700 -0.001 0.000 0.746 67 E HN 0.280 nan 8.360 nan 0.000 0.450 68 L N 0.069 121.319 121.223 0.045 0.000 2.079 68 L HA -0.183 4.166 4.340 0.014 0.000 0.210 68 L C 2.443 179.362 176.870 0.083 0.000 1.081 68 L CA 0.987 55.848 54.840 0.036 0.000 0.752 68 L CB -0.407 41.739 42.059 0.144 0.000 0.896 68 L HN 0.393 nan 8.230 nan 0.000 0.433 69 W N 0.958 122.229 121.300 -0.048 0.000 2.425 69 W HA -0.168 4.499 4.660 0.013 0.000 0.277 69 W C 1.454 177.934 176.519 -0.065 0.000 1.231 69 W CA 1.155 58.463 57.345 -0.062 0.000 1.248 69 W CB 0.060 29.478 29.460 -0.070 0.000 1.117 69 W HN 0.276 nan 8.180 nan 0.000 0.568 70 D N 0.543 121.006 120.400 0.105 0.000 2.349 70 D HA 0.072 4.720 4.640 0.014 0.000 0.224 70 D C 0.595 176.858 176.300 -0.062 0.000 1.029 70 D CA 0.551 54.565 54.000 0.023 0.000 0.879 70 D CB -0.011 40.806 40.800 0.028 0.000 0.906 70 D HN 0.074 nan 8.370 nan 0.000 0.528 71 L N 1.156 122.302 121.223 -0.129 0.000 2.371 71 L HA 0.147 4.495 4.340 0.014 0.000 0.272 71 L C -1.157 175.672 176.870 -0.069 0.000 1.124 71 L CA -1.548 53.180 54.840 -0.186 0.000 0.816 71 L CB 0.907 42.652 42.059 -0.523 0.000 1.129 71 L HN -0.250 nan 8.230 nan 0.000 0.448 72 P HA -0.085 nan 4.420 nan 0.000 0.218 72 P C -0.338 176.968 177.300 0.010 0.000 1.149 72 P CA 0.974 64.077 63.100 0.005 0.000 0.817 72 P CB 0.268 31.980 31.700 0.019 0.000 0.785 73 E N -0.763 119.503 120.200 0.110 0.000 2.289 73 E HA 0.142 4.501 4.350 0.014 0.000 0.278 73 E C 1.151 177.601 176.600 -0.251 0.000 1.032 73 E CA -0.318 56.071 56.400 -0.018 0.000 0.854 73 E CB 0.500 30.244 29.700 0.073 0.000 1.046 73 E HN -0.222 nan 8.360 nan 0.000 0.409 74 R N 2.407 122.503 120.500 -0.673 0.000 2.120 74 R HA -0.159 4.190 4.340 0.014 0.000 0.234 74 R C 0.822 176.712 176.300 -0.684 0.000 1.123 74 R CA 1.488 57.016 56.100 -0.953 0.000 0.975 74 R CB -0.128 29.193 30.300 -1.632 0.000 0.866 74 R HN 0.550 nan 8.270 nan 0.000 0.446 75 E N -0.824 119.034 120.200 -0.569 0.000 2.273 75 E HA -0.178 4.181 4.350 0.014 0.000 0.198 75 E C 1.422 177.883 176.600 -0.232 0.000 1.002 75 E CA 1.380 57.570 56.400 -0.350 0.000 0.828 75 E CB -0.286 29.189 29.700 -0.374 0.000 0.747 75 E HN 0.350 nan 8.360 nan 0.000 0.491 76 F N 0.126 120.009 119.950 -0.111 0.000 2.293 76 F HA -0.042 4.495 4.527 0.016 0.000 0.297 76 F C 2.139 177.829 175.800 -0.185 0.000 1.089 76 F CA 0.806 58.738 58.000 -0.113 0.000 1.377 76 F CB -0.200 38.704 39.000 -0.160 0.000 1.051 76 F HN -0.048 nan 8.300 nan 0.000 0.511 77 Q N 0.075 119.717 119.800 -0.264 0.000 2.137 77 Q HA 0.022 4.371 4.340 0.014 0.000 0.198 77 Q C 2.452 178.301 176.000 -0.251 0.000 0.960 77 Q CA 1.311 56.770 55.803 -0.574 0.000 0.847 77 Q CB -0.598 27.342 28.738 -1.329 0.000 0.915 77 Q HN 0.330 nan 8.270 nan 0.000 0.448 78 A N 0.834 123.528 122.820 -0.210 0.000 1.883 78 A HA -0.147 4.181 4.320 0.014 0.000 0.217 78 A C 2.255 179.882 177.584 0.071 0.000 1.186 78 A CA 1.793 53.794 52.037 -0.060 0.000 0.624 78 A CB -1.034 17.926 19.000 -0.067 0.000 0.822 78 A HN 0.383 nan 8.150 nan 0.000 0.444 79 A N -0.363 122.527 122.820 0.117 0.000 1.969 79 A HA 0.214 4.543 4.320 0.014 0.000 0.218 79 A C 2.447 180.156 177.584 0.208 0.000 1.169 79 A CA 1.868 54.030 52.037 0.207 0.000 0.635 79 A CB -0.869 18.322 19.000 0.319 0.000 0.810 79 A HN 1.041 nan 8.150 nan 0.000 0.445 80 A N -0.091 122.858 122.820 0.216 0.000 1.933 80 A HA -0.020 4.309 4.320 0.014 0.000 0.218 80 A C 2.092 179.832 177.584 0.259 0.000 1.175 80 A CA 1.455 53.659 52.037 0.278 0.000 0.628 80 A CB -0.538 18.717 19.000 0.425 0.000 0.814 80 A HN 0.484 nan 8.150 nan 0.000 0.444 81 L N -0.728 120.650 121.223 0.259 0.000 2.156 81 L HA -0.115 4.233 4.340 0.014 0.000 0.208 81 L C 1.841 178.844 176.870 0.223 0.000 1.095 81 L CA 0.947 55.913 54.840 0.211 0.000 0.770 81 L CB -0.602 41.602 42.059 0.242 0.000 0.914 81 L HN 0.235 nan 8.230 nan 0.000 0.439 82 D N 0.624 121.144 120.400 0.200 0.000 2.117 82 D HA -0.134 4.515 4.640 0.014 0.000 0.197 82 D C 2.297 178.694 176.300 0.161 0.000 0.987 82 D CA 1.264 55.371 54.000 0.179 0.000 0.829 82 D CB -0.021 40.875 40.800 0.160 0.000 0.961 82 D HN 0.287 nan 8.370 nan 0.000 0.460 83 I N 0.420 121.094 120.570 0.174 0.000 2.179 83 I HA -0.261 3.917 4.170 0.014 0.000 0.242 83 I C 2.565 178.781 176.117 0.165 0.000 1.088 83 I CA 0.765 62.159 61.300 0.158 0.000 1.357 83 I CB -0.212 37.922 38.000 0.224 0.000 1.051 83 I HN -0.033 nan 8.210 nan 0.000 0.409 84 M N 0.378 120.080 119.600 0.170 0.000 2.106 84 M HA -0.328 4.160 4.480 0.014 0.000 0.259 84 M C 2.338 178.720 176.300 0.137 0.000 1.068 84 M CA 1.959 57.297 55.300 0.063 0.000 1.100 84 M CB -0.152 32.311 32.600 -0.228 0.000 1.351 84 M HN 0.137 nan 8.290 nan 0.000 0.404 85 Q N 0.606 120.585 119.800 0.298 0.000 2.181 85 Q HA -0.170 4.178 4.340 0.014 0.000 0.205 85 Q C 1.488 177.539 176.000 0.086 0.000 0.980 85 Q CA 1.698 57.694 55.803 0.322 0.000 0.862 85 Q CB -0.147 28.737 28.738 0.244 0.000 0.905 85 Q HN 0.416 nan 8.270 nan 0.000 0.429 86 K N -0.760 119.615 120.400 -0.042 0.000 2.365 86 K HA -0.099 4.230 4.320 0.014 0.000 0.199 86 K C 0.607 176.961 176.600 -0.409 0.000 1.045 86 K CA 0.763 56.902 56.287 -0.247 0.000 0.962 86 K CB 0.120 32.406 32.500 -0.357 0.000 0.759 86 K HN 0.413 nan 8.250 nan 0.000 0.469 87 Y N 0.421 120.668 120.300 -0.088 0.000 2.555 87 Y HA 0.099 4.660 4.550 0.018 0.000 0.259 87 Y C 1.856 177.656 175.900 -0.167 0.000 1.179 87 Y CA -0.464 57.541 58.100 -0.158 0.000 1.230 87 Y CB 0.400 38.562 38.460 -0.497 0.000 1.146 87 Y HN -0.118 nan 8.280 nan 0.000 0.526 88 K N 2.393 122.816 120.400 0.038 0.000 2.052 88 K HA -0.309 4.020 4.320 0.014 0.000 0.215 88 K C 1.990 178.583 176.600 -0.011 0.000 1.053 88 K CA 2.462 58.792 56.287 0.072 0.000 0.934 88 K CB -0.137 32.390 32.500 0.046 0.000 0.717 88 K HN 0.438 nan 8.250 nan 0.000 0.450 89 K N -1.151 119.176 120.400 -0.121 0.000 2.360 89 K HA -0.166 4.162 4.320 0.014 0.000 0.201 89 K C 0.964 177.403 176.600 -0.268 0.000 1.046 89 K CA 1.696 57.851 56.287 -0.220 0.000 0.945 89 K CB -0.195 32.109 32.500 -0.326 0.000 0.750 89 K HN 0.392 nan 8.250 nan 0.000 0.464 90 H N -0.016 119.074 119.070 0.032 0.000 2.586 90 H HA 0.259 4.823 4.556 0.013 0.000 0.273 90 H C 0.034 175.441 175.328 0.131 0.000 0.997 90 H CA -0.178 55.914 56.048 0.073 0.000 1.177 90 H CB 0.228 30.028 29.762 0.064 0.000 1.471 90 H HN 0.141 nan 8.280 nan 0.000 0.538 91 I N 3.128 123.776 120.570 0.129 0.000 2.365 91 I HA 0.057 4.235 4.170 0.014 0.000 0.291 91 I C 0.199 176.522 176.117 0.343 0.000 1.004 91 I CA -0.342 61.114 61.300 0.258 0.000 1.311 91 I CB 0.921 38.969 38.000 0.080 0.000 1.401 91 I HN 0.234 nan 8.210 nan 0.000 0.491 92 N N 3.505 122.477 118.700 0.453 0.000 3.316 92 N HA 0.174 4.923 4.740 0.014 0.000 0.300 92 N C 0.468 175.958 175.510 -0.033 0.000 1.567 92 N CA -0.830 52.304 53.050 0.140 0.000 0.821 92 N CB 0.242 38.774 38.487 0.074 0.000 1.748 92 N HN 0.456 nan 8.380 nan 0.000 0.603 93 E N -0.404 119.678 120.200 -0.197 0.000 2.209 93 E HA -0.229 4.129 4.350 0.014 0.000 0.196 93 E C 0.927 177.383 176.600 -0.241 0.000 0.993 93 E CA 2.281 58.490 56.400 -0.318 0.000 0.819 93 E CB -1.251 28.052 29.700 -0.663 0.000 0.745 93 E HN 0.805 nan 8.360 nan 0.000 0.477 94 T N -1.534 112.838 114.554 -0.304 0.000 3.051 94 T HA -0.087 4.272 4.350 0.014 0.000 0.269 94 T C 1.213 175.751 174.700 -0.269 0.000 1.127 94 T CA 0.992 62.913 62.100 -0.299 0.000 1.107 94 T CB -0.470 68.180 68.868 -0.363 0.000 0.898 94 T HN 0.277 nan 8.240 nan 0.000 0.517 95 H N -0.106 118.977 119.070 0.021 0.000 2.551 95 H HA 0.401 4.967 4.556 0.015 0.000 0.271 95 H C 1.840 177.216 175.328 0.080 0.000 0.984 95 H CA -0.270 55.834 56.048 0.094 0.000 1.164 95 H CB -0.019 29.855 29.762 0.187 0.000 1.437 95 H HN 0.414 nan 8.280 nan 0.000 0.550 96 I N 1.445 122.039 120.570 0.040 0.000 2.163 96 I HA -0.183 3.995 4.170 0.014 0.000 0.243 96 I C -0.528 175.633 176.117 0.072 0.000 1.085 96 I CA 1.204 62.467 61.300 -0.061 0.000 1.347 96 I CB -1.215 36.553 38.000 -0.386 0.000 1.044 96 I HN 0.139 nan 8.210 nan 0.000 0.408 97 P HA -0.210 nan 4.420 nan 0.000 0.218 97 P C 1.680 179.065 177.300 0.141 0.000 1.148 97 P CA 1.360 64.572 63.100 0.185 0.000 0.822 97 P CB -0.100 31.703 31.700 0.173 0.000 0.784 98 F N 0.358 120.306 119.950 -0.003 0.000 2.102 98 F HA -0.147 4.387 4.527 0.013 0.000 0.298 98 F C 1.878 177.599 175.800 -0.132 0.000 1.105 98 F CA 1.455 59.411 58.000 -0.073 0.000 1.239 98 F CB -1.044 37.919 39.000 -0.061 0.000 0.991 98 F HN -0.253 nan 8.300 nan 0.000 0.474 99 L N -0.004 121.091 121.223 -0.213 0.000 2.083 99 L HA -0.197 4.152 4.340 0.014 0.000 0.209 99 L C 2.412 179.104 176.870 -0.296 0.000 1.083 99 L CA 1.619 56.253 54.840 -0.343 0.000 0.752 99 L CB -0.872 41.105 42.059 -0.137 0.000 0.899 99 L HN 0.177 nan 8.230 nan 0.000 0.433 100 E N 0.124 120.240 120.200 -0.141 0.000 2.058 100 E HA -0.262 4.096 4.350 0.014 0.000 0.194 100 E C 2.131 178.630 176.600 -0.168 0.000 0.997 100 E CA 1.329 57.657 56.400 -0.120 0.000 0.801 100 E CB -0.047 29.713 29.700 0.101 0.000 0.746 100 E HN 0.469 nan 8.360 nan 0.000 0.450 101 E N 0.465 120.556 120.200 -0.183 0.000 2.070 101 E HA -0.214 4.144 4.350 0.014 0.000 0.197 101 E C 2.210 178.601 176.600 -0.348 0.000 1.004 101 E CA 0.945 57.216 56.400 -0.216 0.000 0.805 101 E CB -0.082 29.487 29.700 -0.219 0.000 0.744 101 E HN 0.248 nan 8.360 nan 0.000 0.451 102 L N 0.513 121.371 121.223 -0.609 0.000 2.083 102 L HA -0.188 4.161 4.340 0.014 0.000 0.209 102 L C 2.442 179.112 176.870 -0.332 0.000 1.083 102 L CA 0.799 55.157 54.840 -0.804 0.000 0.752 102 L CB -0.352 40.991 42.059 -1.193 0.000 0.899 102 L HN 0.197 nan 8.230 nan 0.000 0.433 103 I N -0.112 120.299 120.570 -0.266 0.000 2.394 103 I HA -0.199 3.979 4.170 0.014 0.000 0.251 103 I C 2.080 178.148 176.117 -0.083 0.000 1.136 103 I CA 1.241 62.449 61.300 -0.154 0.000 1.425 103 I CB -0.022 37.858 38.000 -0.200 0.000 1.079 103 I HN 0.209 nan 8.210 nan 0.000 0.425 104 V N -3.644 116.232 119.914 -0.063 0.000 3.647 104 V HA 0.188 4.317 4.120 0.014 0.000 0.279 104 V C 0.600 176.716 176.094 0.037 0.000 1.314 104 V CA -0.014 62.296 62.300 0.017 0.000 1.125 104 V CB -0.465 31.376 31.823 0.030 0.000 0.907 104 V HN 0.135 nan 8.190 nan 0.000 0.434 105 T N 1.440 116.024 114.554 0.049 0.000 2.779 105 T HA 0.475 4.834 4.350 0.014 0.000 0.280 105 T C -0.004 174.854 174.700 0.263 0.000 0.987 105 T CA -0.455 61.734 62.100 0.148 0.000 0.966 105 T CB 1.321 70.276 68.868 0.145 0.000 0.933 105 T HN 0.434 nan 8.240 nan 0.000 0.442 106 K N 1.577 122.073 120.400 0.159 0.000 3.156 106 K HA -0.143 4.186 4.320 0.014 0.000 0.266 106 K C -0.157 176.475 176.600 0.053 0.000 0.966 106 K CA 0.033 56.392 56.287 0.119 0.000 0.719 106 K CB -1.379 31.082 32.500 -0.066 0.000 1.333 106 K HN 0.593 nan 8.250 nan 0.000 0.468 107 S N 0.370 116.039 115.700 -0.051 0.000 2.549 107 S HA 0.424 4.902 4.470 0.014 0.000 0.279 107 S C -0.266 174.077 174.600 -0.428 0.000 1.321 107 S CA -0.282 57.651 58.200 -0.445 0.000 1.054 107 S CB 0.667 63.373 63.200 -0.823 0.000 0.899 107 S HN 0.445 nan 8.310 nan 0.000 0.497 108 W N 3.034 123.670 121.300 -1.107 0.000 2.929 108 W HA 0.133 4.801 4.660 0.012 0.000 0.363 108 W C -0.501 175.412 176.519 -1.010 0.000 1.168 108 W CA -1.013 55.678 57.345 -1.089 0.000 1.163 108 W CB 0.523 29.785 29.460 -0.330 0.000 1.455 108 W HN 0.842 nan 8.180 nan 0.000 0.568 109 W N 1.666 122.438 121.300 -0.880 0.000 2.465 109 W HA -0.104 4.563 4.660 0.012 0.000 0.268 109 W C 1.467 177.929 176.519 -0.093 0.000 1.242 109 W CA 1.741 58.862 57.345 -0.373 0.000 1.248 109 W CB -0.919 28.366 29.460 -0.292 0.000 1.118 109 W HN 0.305 nan 8.180 nan 0.000 0.587 110 D N 1.858 121.753 120.400 -0.841 0.000 2.183 110 D HA -0.192 4.457 4.640 0.014 0.000 0.203 110 D C 2.003 178.166 176.300 -0.229 0.000 0.969 110 D CA 2.023 55.599 54.000 -0.708 0.000 0.842 110 D CB -0.828 39.375 40.800 -0.996 0.000 0.957 110 D HN 0.287 nan 8.370 nan 0.000 0.484 111 S N 0.585 116.139 115.700 -0.242 0.000 2.371 111 S HA -0.031 4.448 4.470 0.014 0.000 0.221 111 S C 2.335 176.957 174.600 0.037 0.000 1.036 111 S CA 0.631 58.787 58.200 -0.073 0.000 0.965 111 S CB -0.698 62.452 63.200 -0.083 0.000 0.845 111 S HN 0.140 nan 8.310 nan 0.000 0.475 112 V N 3.224 123.117 119.914 -0.034 0.000 2.343 112 V HA -0.149 3.979 4.120 0.014 0.000 0.247 112 V C 2.105 178.300 176.094 0.169 0.000 1.051 112 V CA 2.168 64.495 62.300 0.045 0.000 1.036 112 V CB -0.895 30.946 31.823 0.029 0.000 0.654 112 V HN 0.402 nan 8.190 nan 0.000 0.451 113 D N -0.107 120.445 120.400 0.253 0.000 2.264 113 D HA -0.069 4.579 4.640 0.014 0.000 0.208 113 D C 2.184 178.662 176.300 0.297 0.000 0.966 113 D CA 1.129 55.341 54.000 0.354 0.000 0.864 113 D CB -0.058 41.081 40.800 0.564 0.000 0.933 113 D HN 0.383 nan 8.370 nan 0.000 0.499 114 S N -0.531 115.323 115.700 0.256 0.000 2.575 114 S HA 0.198 4.676 4.470 0.014 0.000 0.215 114 S C 1.803 176.613 174.600 0.350 0.000 0.966 114 S CA -0.131 58.231 58.200 0.271 0.000 0.911 114 S CB 0.551 63.899 63.200 0.246 0.000 0.780 114 S HN 0.230 nan 8.310 nan 0.000 0.514 115 I N -0.285 120.456 120.570 0.285 0.000 3.172 115 I HA 0.037 4.215 4.170 0.014 0.000 0.278 115 I C 1.897 178.198 176.117 0.306 0.000 1.174 115 I CA 0.416 61.903 61.300 0.311 0.000 1.445 115 I CB 0.001 38.047 38.000 0.076 0.000 1.175 115 I HN 0.090 nan 8.210 nan 0.000 0.447 116 V N 2.370 122.411 119.914 0.212 0.000 2.249 116 V HA -0.051 4.078 4.120 0.014 0.000 0.239 116 V C -0.658 175.555 176.094 0.198 0.000 1.038 116 V CA 1.868 64.285 62.300 0.195 0.000 1.005 116 V CB -1.696 30.224 31.823 0.161 0.000 0.646 116 V HN 0.246 nan 8.190 nan 0.000 0.455 117 P HA -0.073 nan 4.420 nan 0.000 0.223 117 P C 1.364 178.703 177.300 0.065 0.000 1.151 117 P CA 1.848 64.977 63.100 0.048 0.000 0.787 117 P CB -0.137 31.536 31.700 -0.046 0.000 0.788 118 T N -3.063 111.512 114.554 0.035 0.000 2.967 118 T HA 0.050 4.408 4.350 0.014 0.000 0.238 118 T C 1.737 176.345 174.700 -0.154 0.000 1.024 118 T CA 0.445 62.467 62.100 -0.130 0.000 1.234 118 T CB -1.220 67.448 68.868 -0.335 0.000 0.931 118 T HN -0.139 nan 8.240 nan 0.000 0.417 119 F N 1.624 121.625 119.950 0.085 0.000 2.084 119 F HA 0.264 4.798 4.527 0.012 0.000 0.296 119 F C 2.414 178.245 175.800 0.052 0.000 1.111 119 F CA 0.793 58.828 58.000 0.059 0.000 1.224 119 F CB -0.720 38.303 39.000 0.038 0.000 0.991 119 F HN 0.042 nan 8.300 nan 0.000 0.471 120 L N -0.512 120.861 121.223 0.249 0.000 2.072 120 L HA -0.051 4.297 4.340 0.014 0.000 0.205 120 L C 2.822 179.855 176.870 0.272 0.000 1.079 120 L CA 1.169 56.095 54.840 0.143 0.000 0.752 120 L CB -1.420 40.791 42.059 0.254 0.000 0.906 120 L HN 0.267 nan 8.230 nan 0.000 0.436 121 G N 0.219 109.255 108.800 0.395 0.000 2.574 121 G HA2 -0.345 3.624 3.960 0.014 0.000 0.220 121 G HA3 -0.345 3.624 3.960 0.014 0.000 0.220 121 G C 1.117 176.310 174.900 0.488 0.000 1.173 121 G CA 1.455 46.869 45.100 0.524 0.000 0.772 121 G HN 0.325 nan 8.290 nan 0.000 0.585 122 D N 0.277 120.826 120.400 0.248 0.000 2.149 122 D HA -0.012 4.637 4.640 0.014 0.000 0.201 122 D C 2.552 178.929 176.300 0.130 0.000 0.972 122 D CA 0.320 54.408 54.000 0.146 0.000 0.835 122 D CB -0.182 40.654 40.800 0.060 0.000 0.966 122 D HN 0.405 nan 8.370 nan 0.000 0.476 123 I N 0.032 120.652 120.570 0.083 0.000 2.179 123 I HA -0.261 3.917 4.170 0.014 0.000 0.242 123 I C 1.848 177.994 176.117 0.048 0.000 1.088 123 I CA 0.915 62.212 61.300 -0.004 0.000 1.357 123 I CB -0.112 37.744 38.000 -0.240 0.000 1.051 123 I HN -0.106 nan 8.210 nan 0.000 0.409 124 F N -0.564 119.511 119.950 0.208 0.000 2.367 124 F HA -0.092 4.444 4.527 0.014 0.000 0.298 124 F C 2.071 178.006 175.800 0.225 0.000 1.094 124 F CA 0.582 58.700 58.000 0.197 0.000 1.409 124 F CB -0.616 38.460 39.000 0.126 0.000 1.064 124 F HN -0.023 nan 8.300 nan 0.000 0.528 125 L N 0.305 121.746 121.223 0.364 0.000 2.046 125 L HA -0.196 4.152 4.340 0.014 0.000 0.208 125 L C 2.557 179.437 176.870 0.017 0.000 1.077 125 L CA 1.684 56.572 54.840 0.080 0.000 0.747 125 L CB -1.154 40.853 42.059 -0.086 0.000 0.896 125 L HN -0.018 nan 8.230 nan 0.000 0.432 126 K N -1.573 118.829 120.400 0.004 0.000 2.116 126 K HA -0.015 4.314 4.320 0.014 0.000 0.203 126 K C 0.682 177.048 176.600 -0.390 0.000 1.052 126 K CA 0.821 56.999 56.287 -0.181 0.000 0.952 126 K CB -0.297 32.103 32.500 -0.167 0.000 0.729 126 K HN 0.579 nan 8.250 nan 0.000 0.446 127 H N -0.464 118.661 119.070 0.091 0.000 2.336 127 H HA 0.261 4.825 4.556 0.014 0.000 0.230 127 H C -2.268 173.180 175.328 0.201 0.000 1.426 127 H CA -1.627 54.488 56.048 0.112 0.000 1.359 127 H CB 1.420 31.232 29.762 0.083 0.000 1.555 127 H HN 0.304 nan 8.280 nan 0.000 0.512 128 P HA -0.101 nan 4.420 nan 0.000 0.237 128 P C 1.329 178.713 177.300 0.140 0.000 1.178 128 P CA 0.673 63.902 63.100 0.215 0.000 0.766 128 P CB 0.452 32.236 31.700 0.141 0.000 0.876 129 E N 0.796 121.079 120.200 0.139 0.000 2.347 129 E HA -0.091 4.268 4.350 0.014 0.000 0.196 129 E C 1.652 178.311 176.600 0.098 0.000 1.008 129 E CA 0.636 57.089 56.400 0.088 0.000 0.852 129 E CB -1.152 28.593 29.700 0.075 0.000 0.783 129 E HN 0.332 nan 8.360 nan 0.000 0.505 130 L N 0.527 121.871 121.223 0.201 0.000 2.591 130 L HA 0.160 4.509 4.340 0.014 0.000 0.228 130 L C 2.303 179.288 176.870 0.192 0.000 1.133 130 L CA -0.071 54.924 54.840 0.258 0.000 0.880 130 L CB -0.283 42.030 42.059 0.424 0.000 1.033 130 L HN 0.002 nan 8.230 nan 0.000 0.450 131 I N 0.098 120.627 120.570 -0.068 0.000 2.163 131 I HA -0.350 3.829 4.170 0.014 0.000 0.243 131 I C 2.799 178.732 176.117 -0.306 0.000 1.085 131 I CA 1.829 62.854 61.300 -0.458 0.000 1.347 131 I CB -0.223 37.525 38.000 -0.420 0.000 1.044 131 I HN 0.394 nan 8.210 nan 0.000 0.408 132 S N 1.300 116.888 115.700 -0.186 0.000 2.402 132 S HA -0.192 4.286 4.470 0.014 0.000 0.233 132 S C 2.040 176.507 174.600 -0.221 0.000 1.030 132 S CA 1.068 59.163 58.200 -0.175 0.000 1.003 132 S CB -0.550 62.569 63.200 -0.136 0.000 0.813 132 S HN 0.422 nan 8.310 nan 0.000 0.477 133 A N -0.994 121.666 122.820 -0.266 0.000 2.235 133 A HA 0.345 4.674 4.320 0.014 0.000 0.208 133 A C 1.336 178.390 177.584 -0.883 0.000 1.172 133 A CA 0.521 52.265 52.037 -0.489 0.000 0.786 133 A CB -0.407 18.295 19.000 -0.498 0.000 0.804 133 A HN 0.685 nan 8.150 nan 0.000 0.479 134 Y N -2.801 117.215 120.300 -0.473 0.000 3.012 134 Y HA 0.243 4.802 4.550 0.015 0.000 0.236 134 Y C 1.735 176.954 175.900 -1.134 0.000 1.017 134 Y CA -0.234 57.289 58.100 -0.961 0.000 1.364 134 Y CB -0.077 37.655 38.460 -1.213 0.000 1.491 134 Y HN 0.125 nan 8.280 nan 0.000 0.435 135 I N 1.196 121.373 120.570 -0.654 0.000 2.252 135 I HA -0.115 4.063 4.170 0.014 0.000 0.245 135 I C -1.037 175.072 176.117 -0.013 0.000 1.102 135 I CA 1.346 62.462 61.300 -0.306 0.000 1.385 135 I CB -1.377 36.528 38.000 -0.158 0.000 1.064 135 I HN 0.111 nan 8.210 nan 0.000 0.414 136 P HA -0.164 nan 4.420 nan 0.000 0.217 136 P C 1.631 178.967 177.300 0.061 0.000 1.151 136 P CA 1.272 64.449 63.100 0.128 0.000 0.828 136 P CB -0.054 31.719 31.700 0.122 0.000 0.788 137 K N -1.143 119.239 120.400 -0.029 0.000 2.097 137 K HA -0.140 4.188 4.320 0.014 0.000 0.205 137 K C 1.668 178.396 176.600 0.213 0.000 1.050 137 K CA 1.275 57.580 56.287 0.030 0.000 0.938 137 K CB -0.342 32.122 32.500 -0.060 0.000 0.718 137 K HN 0.053 nan 8.250 nan 0.000 0.442 138 W N 1.131 122.483 121.300 0.086 0.000 2.409 138 W HA 0.021 4.689 4.660 0.014 0.000 0.299 138 W C 1.934 178.486 176.519 0.054 0.000 1.203 138 W CA 0.256 57.654 57.345 0.089 0.000 1.298 138 W CB -0.806 28.723 29.460 0.116 0.000 1.127 138 W HN 0.018 nan 8.180 nan 0.000 0.528 139 I N 0.599 121.332 120.570 0.273 0.000 2.226 139 I HA -0.270 3.909 4.170 0.014 0.000 0.245 139 I C 2.370 178.533 176.117 0.077 0.000 1.100 139 I CA 1.706 63.076 61.300 0.118 0.000 1.374 139 I CB -0.854 37.153 38.000 0.011 0.000 1.057 139 I HN -0.149 nan 8.210 nan 0.000 0.413 140 A N 0.243 123.117 122.820 0.090 0.000 2.239 140 A HA -0.100 4.229 4.320 0.014 0.000 0.209 140 A C 2.352 179.982 177.584 0.076 0.000 1.171 140 A CA 1.280 53.356 52.037 0.065 0.000 0.768 140 A CB -0.570 18.467 19.000 0.061 0.000 0.790 140 A HN 0.529 nan 8.150 nan 0.000 0.478 141 S N -0.723 115.044 115.700 0.110 0.000 2.436 141 S HA -0.074 4.404 4.470 0.014 0.000 0.228 141 S C 0.610 175.254 174.600 0.073 0.000 1.014 141 S CA 0.920 59.186 58.200 0.110 0.000 0.950 141 S CB -0.209 63.085 63.200 0.157 0.000 0.784 141 S HN 0.493 nan 8.310 nan 0.000 0.504 142 D N 1.052 121.483 120.400 0.052 0.000 3.079 142 D HA -0.138 4.511 4.640 0.014 0.000 0.214 142 D C -0.460 175.859 176.300 0.031 0.000 1.145 142 D CA 0.939 54.956 54.000 0.030 0.000 0.958 142 D CB -1.974 38.844 40.800 0.030 0.000 1.117 142 D HN 0.585 nan 8.370 nan 0.000 0.416 143 N N 0.984 119.712 118.700 0.046 0.000 2.426 143 N HA 0.219 4.968 4.740 0.014 0.000 0.257 143 N C 1.527 177.023 175.510 -0.024 0.000 1.002 143 N CA -0.361 52.717 53.050 0.047 0.000 0.942 143 N CB 0.808 39.352 38.487 0.094 0.000 1.112 143 N HN 0.240 nan 8.380 nan 0.000 0.499 144 I N 0.909 121.386 120.570 -0.155 0.000 2.756 144 I HA 0.012 4.190 4.170 0.014 0.000 0.262 144 I C 0.990 176.866 176.117 -0.401 0.000 1.225 144 I CA 0.600 61.707 61.300 -0.322 0.000 1.472 144 I CB -0.156 37.563 38.000 -0.468 0.000 1.094 144 I HN 0.408 nan 8.210 nan 0.000 0.454 145 W N 0.868 122.161 121.300 -0.011 0.000 2.494 145 W HA 0.211 4.880 4.660 0.015 0.000 0.286 145 W C 2.290 178.739 176.519 -0.118 0.000 1.218 145 W CA -0.009 57.301 57.345 -0.057 0.000 1.313 145 W CB -0.267 29.157 29.460 -0.060 0.000 1.105 145 W HN 0.020 nan 8.180 nan 0.000 0.561 146 L N 0.339 121.580 121.223 0.029 0.000 2.093 146 L HA -0.240 4.109 4.340 0.014 0.000 0.208 146 L C 2.429 179.301 176.870 0.003 0.000 1.085 146 L CA 1.404 56.131 54.840 -0.187 0.000 0.755 146 L CB -0.849 41.092 42.059 -0.197 0.000 0.904 146 L HN 0.101 nan 8.230 nan 0.000 0.435 147 Q N -0.393 119.437 119.800 0.050 0.000 2.084 147 Q HA -0.256 4.092 4.340 0.014 0.000 0.202 147 Q C 2.287 178.331 176.000 0.073 0.000 0.978 147 Q CA 1.609 57.457 55.803 0.074 0.000 0.844 147 Q CB -0.191 28.549 28.738 0.003 0.000 0.898 147 Q HN 0.350 nan 8.270 nan 0.000 0.426 148 R N 0.418 120.938 120.500 0.032 0.000 2.120 148 R HA -0.155 4.194 4.340 0.014 0.000 0.234 148 R C 2.095 178.470 176.300 0.125 0.000 1.123 148 R CA 1.209 57.352 56.100 0.073 0.000 0.975 148 R CB -0.225 30.129 30.300 0.089 0.000 0.866 148 R HN 0.252 nan 8.270 nan 0.000 0.446 149 A N 0.823 123.707 122.820 0.107 0.000 1.877 149 A HA -0.103 4.226 4.320 0.014 0.000 0.216 149 A C 2.412 180.215 177.584 0.364 0.000 1.186 149 A CA 1.643 53.752 52.037 0.119 0.000 0.620 149 A CB -0.959 17.886 19.000 -0.258 0.000 0.822 149 A HN 0.532 nan 8.150 nan 0.000 0.443 150 A N -0.077 123.018 122.820 0.458 0.000 1.917 150 A HA -0.155 4.174 4.320 0.014 0.000 0.219 150 A C 2.114 179.917 177.584 0.366 0.000 1.182 150 A CA 1.749 54.107 52.037 0.535 0.000 0.633 150 A CB -0.654 18.587 19.000 0.401 0.000 0.819 150 A HN 0.536 nan 8.150 nan 0.000 0.448 151 I N -0.945 119.730 120.570 0.174 0.000 2.353 151 I HA -0.150 4.029 4.170 0.014 0.000 0.248 151 I C 1.811 177.879 176.117 -0.083 0.000 1.119 151 I CA 0.960 62.275 61.300 0.025 0.000 1.417 151 I CB -0.146 37.863 38.000 0.015 0.000 1.078 151 I HN 0.239 nan 8.210 nan 0.000 0.421 152 L N -0.122 121.088 121.223 -0.020 0.000 2.585 152 L HA 0.039 4.388 4.340 0.014 0.000 0.226 152 L C 2.260 179.040 176.870 -0.150 0.000 1.113 152 L CA 0.047 54.794 54.840 -0.156 0.000 0.876 152 L CB -0.328 41.650 42.059 -0.134 0.000 1.072 152 L HN 0.249 nan 8.230 nan 0.000 0.468 153 F N 0.697 120.601 119.950 -0.078 0.000 2.216 153 F HA -0.167 4.368 4.527 0.013 0.000 0.300 153 F C 1.994 177.566 175.800 -0.381 0.000 1.085 153 F CA 1.066 59.036 58.000 -0.050 0.000 1.326 153 F CB -0.598 38.527 39.000 0.209 0.000 1.027 153 F HN 0.036 nan 8.300 nan 0.000 0.497 154 Q N 0.697 119.678 119.800 -1.365 0.000 2.365 154 Q HA 0.070 4.419 4.340 0.014 0.000 0.203 154 Q C 1.925 177.355 176.000 -0.951 0.000 0.929 154 Q CA 0.130 54.881 55.803 -1.753 0.000 0.948 154 Q CB -0.012 27.799 28.738 -1.546 0.000 1.043 154 Q HN 0.525 nan 8.270 nan 0.000 0.505 155 L N 0.965 121.828 121.223 -0.602 0.000 2.089 155 L HA -0.206 4.143 4.340 0.014 0.000 0.213 155 L C 1.237 177.958 176.870 -0.247 0.000 1.079 155 L CA 1.841 56.419 54.840 -0.437 0.000 0.758 155 L CB 0.117 41.862 42.059 -0.523 0.000 0.891 155 L HN -0.075 nan 8.230 nan 0.000 0.433 156 K N -1.512 118.814 120.400 -0.124 0.000 2.498 156 K HA 0.090 4.419 4.320 0.014 0.000 0.207 156 K C 1.143 177.860 176.600 0.195 0.000 1.033 156 K CA -0.032 56.280 56.287 0.041 0.000 1.138 156 K CB 0.004 32.540 32.500 0.060 0.000 0.860 156 K HN 0.272 nan 8.250 nan 0.000 0.490 157 Y N 1.443 121.688 120.300 -0.092 0.000 2.373 157 Y HA -0.092 4.466 4.550 0.013 0.000 0.293 157 Y C 1.061 176.942 175.900 -0.032 0.000 1.129 157 Y CA -0.062 57.990 58.100 -0.081 0.000 1.226 157 Y CB 0.012 38.377 38.460 -0.159 0.000 1.000 157 Y HN 0.090 nan 8.280 nan 0.000 0.549 158 K N -0.993 119.508 120.400 0.168 0.000 1.791 158 K HA -0.351 3.977 4.320 0.014 0.000 0.140 158 K C 1.410 178.109 176.600 0.164 0.000 1.312 158 K CA 1.629 58.014 56.287 0.164 0.000 0.382 158 K CB -1.345 31.216 32.500 0.102 0.000 0.635 158 K HN 0.232 nan 8.250 nan 0.000 0.838 159 Q N 2.051 121.912 119.800 0.102 0.000 2.500 159 Q HA -0.065 4.284 4.340 0.014 0.000 0.213 159 Q C 0.988 177.013 176.000 0.041 0.000 0.974 159 Q CA 1.649 57.503 55.803 0.085 0.000 0.918 159 Q CB 0.019 28.787 28.738 0.049 0.000 0.980 159 Q HN 0.482 nan 8.270 nan 0.000 0.505 160 K N -0.031 120.373 120.400 0.006 0.000 2.393 160 K HA 0.160 4.489 4.320 0.014 0.000 0.193 160 K C 0.436 177.027 176.600 -0.016 0.000 1.026 160 K CA -0.345 55.901 56.287 -0.068 0.000 1.064 160 K CB 0.112 32.472 32.500 -0.233 0.000 0.833 160 K HN 0.153 nan 8.250 nan 0.000 0.521 161 M N 2.328 121.931 119.600 0.005 0.000 2.260 161 M HA -0.063 4.425 4.480 0.014 0.000 0.348 161 M C -0.282 175.898 176.300 -0.200 0.000 1.342 161 M CA 0.381 55.590 55.300 -0.152 0.000 1.040 161 M CB 0.433 32.665 32.600 -0.613 0.000 1.810 161 M HN -0.137 nan 8.290 nan 0.000 0.453 162 D N 4.258 124.546 120.400 -0.187 0.000 2.468 162 D HA 0.041 4.689 4.640 0.014 0.000 0.218 162 D C 0.737 176.846 176.300 -0.319 0.000 1.155 162 D CA 0.139 54.036 54.000 -0.171 0.000 0.924 162 D CB 0.365 41.121 40.800 -0.075 0.000 1.029 162 D HN 0.907 nan 8.370 nan 0.000 0.515 163 E N 2.927 122.905 120.200 -0.370 0.000 2.097 163 E HA -0.272 4.086 4.350 0.014 0.000 0.196 163 E C 1.308 177.616 176.600 -0.487 0.000 1.000 163 E CA 1.219 57.270 56.400 -0.581 0.000 0.804 163 E CB 0.203 29.726 29.700 -0.294 0.000 0.740 163 E HN 0.650 nan 8.360 nan 0.000 0.454 164 E N 0.010 120.101 120.200 -0.181 0.000 2.031 164 E HA -0.221 4.138 4.350 0.014 0.000 0.193 164 E C 2.287 178.903 176.600 0.026 0.000 0.994 164 E CA 1.186 57.571 56.400 -0.025 0.000 0.800 164 E CB -0.167 29.528 29.700 -0.007 0.000 0.752 164 E HN 0.304 nan 8.360 nan 0.000 0.447 165 L N 0.882 122.093 121.223 -0.021 0.000 2.042 165 L HA -0.160 4.189 4.340 0.014 0.000 0.210 165 L C 2.386 179.328 176.870 0.120 0.000 1.076 165 L CA 1.426 56.322 54.840 0.093 0.000 0.749 165 L CB -0.654 41.429 42.059 0.040 0.000 0.893 165 L HN 0.311 nan 8.230 nan 0.000 0.432 166 L N -1.135 119.996 121.223 -0.154 0.000 1.971 166 L HA -0.257 4.091 4.340 0.014 0.000 0.215 166 L C 2.230 179.042 176.870 -0.096 0.000 1.072 166 L CA 2.079 56.758 54.840 -0.267 0.000 0.758 166 L CB -0.810 40.885 42.059 -0.607 0.000 0.889 166 L HN 0.218 nan 8.230 nan 0.000 0.433 167 F N -1.824 118.060 119.950 -0.110 0.000 2.325 167 F HA -0.130 4.406 4.527 0.014 0.000 0.299 167 F C 2.166 178.002 175.800 0.060 0.000 1.090 167 F CA 0.633 58.533 58.000 -0.166 0.000 1.392 167 F CB -1.427 37.459 39.000 -0.190 0.000 1.053 167 F HN 0.354 nan 8.300 nan 0.000 0.521 168 W N 1.150 122.535 121.300 0.142 0.000 2.358 168 W HA -0.142 4.526 4.660 0.014 0.000 0.303 168 W C 2.083 178.659 176.519 0.095 0.000 1.208 168 W CA 1.681 59.092 57.345 0.110 0.000 1.274 168 W CB -0.524 28.973 29.460 0.062 0.000 1.138 168 W HN -0.017 nan 8.180 nan 0.000 0.515 169 I N 0.499 121.067 120.570 -0.003 0.000 2.179 169 I HA -0.345 3.833 4.170 0.014 0.000 0.242 169 I C 2.378 178.409 176.117 -0.143 0.000 1.088 169 I CA 1.742 62.917 61.300 -0.208 0.000 1.357 169 I CB -0.686 37.319 38.000 0.010 0.000 1.051 169 I HN -0.058 nan 8.210 nan 0.000 0.409 170 I N 0.646 121.213 120.570 -0.004 0.000 2.493 170 I HA -0.183 3.996 4.170 0.014 0.000 0.254 170 I C 2.558 178.755 176.117 0.134 0.000 1.160 170 I CA 1.331 62.673 61.300 0.069 0.000 1.445 170 I CB -0.733 37.334 38.000 0.112 0.000 1.086 170 I HN 0.280 nan 8.210 nan 0.000 0.433 171 G N -0.245 108.623 108.800 0.114 0.000 2.403 171 G HA2 -0.215 3.753 3.960 0.014 0.000 0.216 171 G HA3 -0.215 3.753 3.960 0.014 0.000 0.216 171 G C 1.577 176.518 174.900 0.069 0.000 1.154 171 G CA 0.191 45.393 45.100 0.170 0.000 0.784 171 G HN 0.363 nan 8.290 nan 0.000 0.538 172 Q N -0.838 118.860 119.800 -0.170 0.000 2.378 172 Q HA 0.245 4.593 4.340 0.014 0.000 0.205 172 Q C 1.925 177.823 176.000 -0.171 0.000 0.954 172 Q CA 0.399 56.065 55.803 -0.229 0.000 0.901 172 Q CB 0.069 28.548 28.738 -0.432 0.000 0.981 172 Q HN 0.435 nan 8.270 nan 0.000 0.483 173 L N -1.431 119.725 121.223 -0.111 0.000 2.858 173 L HA 0.096 4.445 4.340 0.014 0.000 0.251 173 L C 1.614 178.436 176.870 -0.080 0.000 1.149 173 L CA 0.018 54.798 54.840 -0.100 0.000 0.955 173 L CB 0.069 42.088 42.059 -0.066 0.000 1.289 173 L HN 0.280 nan 8.230 nan 0.000 0.542 174 H N -0.645 118.406 119.070 -0.031 0.000 2.387 174 H HA -0.143 4.422 4.556 0.014 0.000 0.299 174 H C 2.148 177.457 175.328 -0.031 0.000 1.099 174 H CA 1.599 57.636 56.048 -0.018 0.000 1.315 174 H CB -0.382 29.378 29.762 -0.002 0.000 1.380 174 H HN 0.240 nan 8.280 nan 0.000 0.513 175 S N -0.016 115.326 115.700 -0.597 0.000 2.603 175 S HA 0.013 4.492 4.470 0.014 0.000 0.220 175 S C 1.036 175.533 174.600 -0.171 0.000 0.967 175 S CA -0.076 57.904 58.200 -0.368 0.000 0.920 175 S CB -0.491 62.434 63.200 -0.459 0.000 0.773 175 S HN 0.490 nan 8.310 nan 0.000 0.529 176 S N 2.167 117.785 115.700 -0.137 0.000 2.533 176 S HA 0.132 4.610 4.470 0.014 0.000 0.282 176 S C 1.265 175.833 174.600 -0.054 0.000 1.304 176 S CA -0.494 57.654 58.200 -0.086 0.000 1.063 176 S CB 0.582 63.733 63.200 -0.081 0.000 0.881 176 S HN 0.672 nan 8.310 nan 0.000 0.493 177 K N 3.179 123.556 120.400 -0.039 0.000 2.362 177 K HA 0.026 4.355 4.320 0.014 0.000 0.200 177 K C -0.139 176.459 176.600 -0.003 0.000 1.046 177 K CA 0.788 57.066 56.287 -0.016 0.000 0.952 177 K CB -0.029 32.466 32.500 -0.009 0.000 0.753 177 K HN 0.502 nan 8.250 nan 0.000 0.466 178 E N 1.412 121.599 120.200 -0.021 0.000 2.217 178 E HA -0.031 4.328 4.350 0.014 0.000 0.279 178 E C 0.218 176.800 176.600 -0.031 0.000 1.068 178 E CA -0.230 56.162 56.400 -0.013 0.000 0.882 178 E CB 0.511 30.182 29.700 -0.048 0.000 1.039 178 E HN 0.182 nan 8.360 nan 0.000 0.418 179 F N 3.466 123.304 119.950 -0.187 0.000 2.111 179 F HA -0.307 4.227 4.527 0.013 0.000 0.300 179 F C 1.319 176.910 175.800 -0.349 0.000 1.088 179 F CA 1.715 59.530 58.000 -0.308 0.000 1.243 179 F CB -0.105 38.613 39.000 -0.470 0.000 0.996 179 F HN 0.413 nan 8.300 nan 0.000 0.483 180 F N -0.482 119.308 119.950 -0.268 0.000 2.558 180 F HA -0.074 4.461 4.527 0.014 0.000 0.298 180 F C 2.060 177.669 175.800 -0.318 0.000 1.119 180 F CA 0.292 58.056 58.000 -0.393 0.000 1.451 180 F CB -0.448 38.289 39.000 -0.438 0.000 1.091 180 F HN -0.017 nan 8.300 nan 0.000 0.563 181 I N -0.518 119.978 120.570 -0.123 0.000 2.385 181 I HA -0.143 4.036 4.170 0.014 0.000 0.244 181 I C 2.200 178.256 176.117 -0.101 0.000 1.089 181 I CA 1.014 62.259 61.300 -0.091 0.000 1.410 181 I CB -1.461 36.488 38.000 -0.084 0.000 1.117 181 I HN 0.146 nan 8.210 nan 0.000 0.429 182 Q N 0.615 120.328 119.800 -0.145 0.000 2.077 182 Q HA -0.227 4.121 4.340 0.014 0.000 0.206 182 Q C 2.170 178.066 176.000 -0.173 0.000 0.989 182 Q CA 1.391 57.114 55.803 -0.133 0.000 0.853 182 Q CB -0.147 28.514 28.738 -0.129 0.000 0.907 182 Q HN 0.351 nan 8.270 nan 0.000 0.418 183 K N 0.263 120.455 120.400 -0.348 0.000 2.097 183 K HA -0.038 4.291 4.320 0.014 0.000 0.205 183 K C 2.052 178.627 176.600 -0.042 0.000 1.050 183 K CA 1.043 57.142 56.287 -0.314 0.000 0.938 183 K CB -0.246 31.880 32.500 -0.624 0.000 0.718 183 K HN 0.174 nan 8.250 nan 0.000 0.442 184 A N 1.533 124.362 122.820 0.015 0.000 1.877 184 A HA -0.137 4.192 4.320 0.014 0.000 0.216 184 A C 2.253 179.906 177.584 0.115 0.000 1.186 184 A CA 1.248 53.385 52.037 0.166 0.000 0.620 184 A CB -0.603 18.470 19.000 0.121 0.000 0.822 184 A HN 0.200 nan 8.150 nan 0.000 0.443 185 I N -0.222 120.377 120.570 0.048 0.000 2.151 185 I HA -0.278 3.901 4.170 0.014 0.000 0.243 185 I C 2.681 178.848 176.117 0.083 0.000 1.080 185 I CA 1.353 62.684 61.300 0.052 0.000 1.339 185 I CB -0.611 37.418 38.000 0.048 0.000 1.039 185 I HN 0.420 nan 8.210 nan 0.000 0.409 186 G N -0.224 108.622 108.800 0.077 0.000 2.408 186 G HA2 -0.285 3.684 3.960 0.014 0.000 0.217 186 G HA3 -0.285 3.684 3.960 0.014 0.000 0.217 186 G C 1.351 176.360 174.900 0.182 0.000 1.150 186 G CA 0.343 45.497 45.100 0.091 0.000 0.776 186 G HN 0.418 nan 8.290 nan 0.000 0.542 187 W N 0.978 122.260 121.300 -0.030 0.000 2.354 187 W HA -0.060 4.608 4.660 0.012 0.000 0.315 187 W C 2.483 179.013 176.519 0.019 0.000 1.206 187 W CA 1.235 58.574 57.345 -0.011 0.000 1.290 187 W CB -0.924 28.523 29.460 -0.021 0.000 1.152 187 W HN 0.076 nan 8.180 nan 0.000 0.489 188 V N 1.127 121.057 119.914 0.026 0.000 2.515 188 V HA -0.248 3.880 4.120 0.014 0.000 0.250 188 V C 2.394 178.510 176.094 0.037 0.000 1.058 188 V CA 2.017 64.241 62.300 -0.128 0.000 1.064 188 V CB -0.558 31.147 31.823 -0.196 0.000 0.675 188 V HN 0.173 nan 8.190 nan 0.000 0.461 189 L N -0.374 120.915 121.223 0.110 0.000 2.027 189 L HA -0.164 4.185 4.340 0.014 0.000 0.206 189 L C 2.730 179.712 176.870 0.186 0.000 1.074 189 L CA 2.222 57.169 54.840 0.178 0.000 0.745 189 L CB -0.638 41.526 42.059 0.174 0.000 0.898 189 L HN 0.277 nan 8.230 nan 0.000 0.433 190 R N 0.252 120.859 120.500 0.179 0.000 2.073 190 R HA -0.240 4.109 4.340 0.014 0.000 0.234 190 R C 2.245 178.666 176.300 0.201 0.000 1.134 190 R CA 1.863 58.073 56.100 0.183 0.000 0.952 190 R CB -0.101 30.306 30.300 0.178 0.000 0.850 190 R HN 0.195 nan 8.270 nan 0.000 0.433 191 E N -0.154 120.173 120.200 0.211 0.000 2.049 191 E HA -0.260 4.098 4.350 0.014 0.000 0.198 191 E C 1.736 178.437 176.600 0.168 0.000 1.007 191 E CA 1.700 58.199 56.400 0.165 0.000 0.809 191 E CB -0.583 29.144 29.700 0.046 0.000 0.749 191 E HN 0.445 nan 8.360 nan 0.000 0.450 192 Y N 0.397 120.705 120.300 0.012 0.000 2.274 192 Y HA -0.073 4.485 4.550 0.013 0.000 0.290 192 Y C 1.954 177.890 175.900 0.060 0.000 1.145 192 Y CA 1.307 59.410 58.100 0.006 0.000 1.203 192 Y CB -0.794 37.640 38.460 -0.044 0.000 0.984 192 Y HN 0.135 nan 8.280 nan 0.000 0.533 193 A N -0.075 122.750 122.820 0.008 0.000 2.172 193 A HA -0.136 4.192 4.320 0.014 0.000 0.216 193 A C 2.156 179.737 177.584 -0.005 0.000 1.154 193 A CA 1.248 53.265 52.037 -0.033 0.000 0.701 193 A CB -0.530 18.526 19.000 0.094 0.000 0.789 193 A HN 0.517 nan 8.150 nan 0.000 0.465 194 K N -0.966 119.455 120.400 0.035 0.000 2.288 194 K HA -0.038 4.290 4.320 0.014 0.000 0.201 194 K C 1.492 178.096 176.600 0.006 0.000 1.048 194 K CA 1.592 57.908 56.287 0.047 0.000 0.956 194 K CB -0.028 32.521 32.500 0.083 0.000 0.746 194 K HN 0.464 nan 8.250 nan 0.000 0.461 195 T N -0.184 114.342 114.554 -0.046 0.000 3.046 195 T HA 0.004 4.363 4.350 0.014 0.000 0.242 195 T C 0.599 175.215 174.700 -0.140 0.000 1.018 195 T CA 0.410 62.481 62.100 -0.048 0.000 1.131 195 T CB 0.103 68.998 68.868 0.045 0.000 0.904 195 T HN 0.140 nan 8.240 nan 0.000 0.459 196 N N 1.454 119.937 118.700 -0.363 0.000 2.765 196 N HA 0.206 4.954 4.740 0.014 0.000 0.277 196 N C -2.161 173.200 175.510 -0.248 0.000 1.750 196 N CA -1.689 51.148 53.050 -0.356 0.000 0.827 196 N CB 1.477 39.598 38.487 -0.609 0.000 1.200 196 N HN 0.045 nan 8.380 nan 0.000 0.494 197 P HA -0.157 nan 4.420 nan 0.000 0.214 197 P C 0.411 177.804 177.300 0.154 0.000 1.163 197 P CA 1.364 64.504 63.100 0.068 0.000 0.883 197 P CB 0.362 32.140 31.700 0.130 0.000 0.788 198 D N -0.431 120.075 120.400 0.177 0.000 2.158 198 D HA -0.115 4.534 4.640 0.014 0.000 0.197 198 D C 2.102 178.520 176.300 0.198 0.000 0.995 198 D CA 0.815 54.953 54.000 0.229 0.000 0.846 198 D CB -0.971 39.940 40.800 0.186 0.000 0.941 198 D HN 0.017 nan 8.370 nan 0.000 0.456 199 V N 0.174 120.179 119.914 0.151 0.000 2.379 199 V HA -0.173 3.956 4.120 0.014 0.000 0.245 199 V C 2.561 178.817 176.094 0.270 0.000 1.044 199 V CA 0.839 63.267 62.300 0.212 0.000 1.036 199 V CB -0.197 31.765 31.823 0.231 0.000 0.664 199 V HN 0.062 nan 8.190 nan 0.000 0.453 200 V N -0.566 119.483 119.914 0.226 0.000 2.287 200 V HA -0.322 3.806 4.120 0.014 0.000 0.248 200 V C 2.116 178.318 176.094 0.180 0.000 1.053 200 V CA 2.521 64.972 62.300 0.251 0.000 1.027 200 V CB -0.705 31.232 31.823 0.189 0.000 0.646 200 V HN 0.783 nan 8.190 nan 0.000 0.447 201 W N 0.771 122.021 121.300 -0.082 0.000 2.338 201 W HA -0.202 4.466 4.660 0.014 0.000 0.304 201 W C 2.377 178.796 176.519 -0.167 0.000 1.212 201 W CA 2.158 59.352 57.345 -0.250 0.000 1.264 201 W CB -0.036 29.033 29.460 -0.651 0.000 1.142 201 W HN 0.352 nan 8.180 nan 0.000 0.512 202 E N -0.830 119.389 120.200 0.031 0.000 2.106 202 E HA -0.263 4.095 4.350 0.014 0.000 0.192 202 E C 2.005 178.517 176.600 -0.147 0.000 0.984 202 E CA 1.286 57.654 56.400 -0.053 0.000 0.806 202 E CB -0.631 29.104 29.700 0.059 0.000 0.750 202 E HN 0.315 nan 8.360 nan 0.000 0.458 203 Y N 0.494 120.651 120.300 -0.239 0.000 2.163 203 Y HA -0.210 4.348 4.550 0.014 0.000 0.288 203 Y C 2.093 177.776 175.900 -0.360 0.000 1.136 203 Y CA 1.238 59.093 58.100 -0.408 0.000 1.147 203 Y CB -0.305 37.718 38.460 -0.727 0.000 0.987 203 Y HN -0.171 nan 8.280 nan 0.000 0.509 204 V N 0.248 120.027 119.914 -0.227 0.000 2.407 204 V HA -0.283 3.846 4.120 0.014 0.000 0.248 204 V C 2.070 177.889 176.094 -0.459 0.000 1.055 204 V CA 2.149 64.264 62.300 -0.307 0.000 1.049 204 V CB -0.501 31.197 31.823 -0.207 0.000 0.662 204 V HN 0.365 nan 8.190 nan 0.000 0.455 205 Q N -0.188 119.290 119.800 -0.536 0.000 2.378 205 Q HA -0.013 4.336 4.340 0.014 0.000 0.205 205 Q C 1.281 177.054 176.000 -0.378 0.000 0.954 205 Q CA 1.118 56.613 55.803 -0.513 0.000 0.901 205 Q CB -0.100 28.280 28.738 -0.595 0.000 0.981 205 Q HN 0.749 nan 8.270 nan 0.000 0.483 206 N N -0.705 117.755 118.700 -0.400 0.000 2.194 206 N HA 0.164 4.913 4.740 0.014 0.000 0.231 206 N C -1.080 174.176 175.510 -0.423 0.000 1.247 206 N CA -0.135 52.710 53.050 -0.340 0.000 0.884 206 N CB 0.795 39.125 38.487 -0.262 0.000 1.146 206 N HN -0.030 nan 8.380 nan 0.000 0.516 207 N N 0.609 118.962 118.700 -0.579 0.000 2.264 207 N HA 0.093 4.841 4.740 0.014 0.000 0.288 207 N C -1.171 173.997 175.510 -0.571 0.000 1.094 207 N CA -0.488 52.152 53.050 -0.682 0.000 0.817 207 N CB 2.317 40.038 38.487 -1.278 0.000 1.604 207 N HN 0.117 nan 8.380 nan 0.000 0.473 208 E N 1.778 121.667 120.200 -0.519 0.000 2.558 208 E HA 0.117 4.476 4.350 0.014 0.000 0.255 208 E C -0.937 175.388 176.600 -0.459 0.000 0.968 208 E CA 0.514 56.634 56.400 -0.466 0.000 0.939 208 E CB 0.421 29.790 29.700 -0.552 0.000 0.921 208 E HN 0.334 nan 8.360 nan 0.000 0.477 209 L N 2.739 123.834 121.223 -0.214 0.000 2.415 209 L HA 0.584 4.933 4.340 0.014 0.000 0.256 209 L C -0.441 176.423 176.870 -0.009 0.000 1.010 209 L CA -1.283 53.519 54.840 -0.063 0.000 0.826 209 L CB 1.805 43.830 42.059 -0.057 0.000 1.405 209 L HN 0.589 nan 8.230 nan 0.000 0.410 210 A N 1.448 124.288 122.820 0.034 0.000 2.445 210 A HA 0.382 4.710 4.320 0.014 0.000 0.242 210 A C -1.833 175.744 177.584 -0.012 0.000 1.075 210 A CA -0.845 51.200 52.037 0.013 0.000 0.777 210 A CB -0.153 18.855 19.000 0.012 0.000 1.013 210 A HN 0.611 nan 8.150 nan 0.000 0.493 211 P HA -0.191 nan 4.420 nan 0.000 0.216 211 P C 1.672 178.961 177.300 -0.019 0.000 1.153 211 P CA 0.579 63.664 63.100 -0.025 0.000 0.858 211 P CB -0.006 31.683 31.700 -0.018 0.000 0.789 212 L N -0.254 120.962 121.223 -0.011 0.000 2.043 212 L HA -0.164 4.185 4.340 0.014 0.000 0.212 212 L C 1.956 178.810 176.870 -0.027 0.000 1.075 212 L CA 2.273 57.104 54.840 -0.014 0.000 0.752 212 L CB -1.481 40.573 42.059 -0.009 0.000 0.891 212 L HN -0.016 nan 8.230 nan 0.000 0.432 213 S N -0.415 115.272 115.700 -0.023 0.000 2.355 213 S HA -0.169 4.309 4.470 0.014 0.000 0.222 213 S C 1.896 176.496 174.600 0.000 0.000 1.031 213 S CA 1.075 59.270 58.200 -0.008 0.000 0.993 213 S CB -0.111 63.098 63.200 0.015 0.000 0.859 213 S HN 0.369 nan 8.310 nan 0.000 0.453 214 K N 1.328 121.717 120.400 -0.019 0.000 2.009 214 K HA -0.108 4.220 4.320 0.014 0.000 0.210 214 K C 2.453 179.036 176.600 -0.029 0.000 1.049 214 K CA 1.126 57.388 56.287 -0.042 0.000 0.929 214 K CB -0.209 32.241 32.500 -0.083 0.000 0.714 214 K HN 0.167 nan 8.250 nan 0.000 0.440 215 R N 0.708 121.193 120.500 -0.025 0.000 2.091 215 R HA -0.132 4.216 4.340 0.014 0.000 0.238 215 R C 1.887 178.177 176.300 -0.016 0.000 1.136 215 R CA 1.506 57.596 56.100 -0.015 0.000 0.959 215 R CB -0.015 30.277 30.300 -0.014 0.000 0.856 215 R HN 0.208 nan 8.270 nan 0.000 0.437 216 E N -0.113 120.076 120.200 -0.019 0.000 2.204 216 E HA -0.131 4.228 4.350 0.014 0.000 0.194 216 E C 1.720 178.317 176.600 -0.005 0.000 0.989 216 E CA 1.020 57.403 56.400 -0.029 0.000 0.824 216 E CB 0.047 29.732 29.700 -0.025 0.000 0.756 216 E HN 0.450 nan 8.360 nan 0.000 0.477 217 A N 1.399 124.237 122.820 0.029 0.000 1.897 217 A HA -0.099 4.229 4.320 0.014 0.000 0.215 217 A C 2.157 179.794 177.584 0.089 0.000 1.181 217 A CA 1.154 53.236 52.037 0.074 0.000 0.620 217 A CB -0.449 18.601 19.000 0.083 0.000 0.821 217 A HN 0.317 nan 8.150 nan 0.000 0.443 218 I N -2.156 118.466 120.570 0.087 0.000 3.883 218 I HA 0.130 4.308 4.170 0.014 0.000 0.326 218 I C 1.662 177.862 176.117 0.139 0.000 1.283 218 I CA 0.753 62.163 61.300 0.183 0.000 1.161 218 I CB -0.080 38.074 38.000 0.258 0.000 1.012 218 I HN 0.280 nan 8.210 nan 0.000 0.421 219 K N 1.272 121.674 120.400 0.003 0.000 2.152 219 K HA -0.191 4.137 4.320 0.014 0.000 0.206 219 K C 1.120 177.721 176.600 0.002 0.000 1.048 219 K CA 2.061 58.311 56.287 -0.062 0.000 0.933 219 K CB -0.800 31.579 32.500 -0.203 0.000 0.721 219 K HN 0.559 nan 8.250 nan 0.000 0.447 220 H N -0.176 118.958 119.070 0.106 0.000 2.551 220 H HA 0.251 4.816 4.556 0.014 0.000 0.271 220 H C 1.371 176.753 175.328 0.089 0.000 0.984 220 H CA 0.324 56.423 56.048 0.085 0.000 1.164 220 H CB 0.294 30.101 29.762 0.076 0.000 1.437 220 H HN 0.425 nan 8.280 nan 0.000 0.550 221 I N -1.912 118.792 120.570 0.223 0.000 4.655 221 I HA 0.107 4.286 4.170 0.014 0.000 0.333 221 I C 1.752 177.975 176.117 0.176 0.000 1.312 221 I CA -0.243 61.179 61.300 0.204 0.000 1.270 221 I CB 0.294 38.459 38.000 0.275 0.000 1.318 221 I HN -0.063 nan 8.210 nan 0.000 0.456 222 K N 1.655 122.177 120.400 0.203 0.000 2.211 222 K HA -0.147 4.181 4.320 0.014 0.000 0.204 222 K C 1.633 178.273 176.600 0.067 0.000 1.047 222 K CA 1.840 58.242 56.287 0.191 0.000 0.935 222 K CB -0.774 31.907 32.500 0.302 0.000 0.728 222 K HN 0.506 nan 8.250 nan 0.000 0.452 223 Q N 0.306 120.134 119.800 0.047 0.000 2.541 223 Q HA 0.055 4.404 4.340 0.014 0.000 0.215 223 Q C 0.739 176.678 176.000 -0.103 0.000 0.977 223 Q CA 1.113 56.913 55.803 -0.006 0.000 0.934 223 Q CB -0.836 27.909 28.738 0.011 0.000 0.988 223 Q HN 0.586 nan 8.270 nan 0.000 0.521 224 N N -1.050 117.526 118.700 -0.207 0.000 2.197 224 N HA 0.231 4.979 4.740 0.014 0.000 0.201 224 N C -0.672 174.352 175.510 -0.811 0.000 1.148 224 N CA 0.123 52.867 53.050 -0.511 0.000 0.883 224 N CB 0.491 38.564 38.487 -0.689 0.000 1.012 224 N HN 0.552 nan 8.380 nan 0.000 0.507 225 Y N 0.000 120.032 120.300 -0.447 0.000 2.660 225 Y HA 0.000 4.558 4.550 0.014 0.000 0.201 225 Y CA 0.000 57.832 58.100 -0.446 0.000 1.940 225 Y CB 0.000 37.829 38.460 -1.052 0.000 1.050 225 Y HN 0.000 nan 8.280 nan 0.000 0.758