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 2ger_1_C DATA FIRST_RESID -1 DATA SEQUENCE RAMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.297 176.300 -0.005 0.000 0.893 -1 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 -1 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 0 A N 0.938 123.755 122.820 -0.004 0.000 2.531 0 A HA 0.625 4.945 4.320 0.000 0.000 0.236 0 A C 0.447 178.026 177.584 -0.008 0.000 1.062 0 A CA 1.441 53.477 52.037 -0.002 0.000 0.760 0 A CB -0.194 nan 19.000 nan 0.000 0.995 0 A HN 1.412 nan 8.150 nan 0.000 0.501 1 M N 1.754 121.353 119.600 -0.003 0.000 2.660 1 M HA 0.393 4.873 4.480 0.000 0.000 0.281 1 M C -1.300 175.001 176.300 0.002 0.000 1.131 1 M CA -0.159 55.134 55.300 -0.011 0.000 0.858 1 M CB 1.593 34.179 32.600 -0.023 0.000 1.732 1 M HN 0.717 nan 8.290 nan 0.000 0.516 2 S N 0.978 116.673 115.700 -0.007 0.000 2.709 2 S HA 0.998 5.468 4.470 0.000 0.000 0.302 2 S C -1.380 173.210 174.600 -0.016 0.000 1.127 2 S CA -0.661 57.546 58.200 0.011 0.000 0.905 2 S CB 2.399 65.596 63.200 -0.005 0.000 1.151 2 S HN 0.605 nan 8.310 nan 0.000 0.510 3 V N -0.738 119.183 119.914 0.013 0.000 3.282 3 V HA 0.897 5.017 4.120 0.000 0.000 0.295 3 V C -0.163 176.000 176.094 0.115 0.000 1.451 3 V CA -0.673 61.654 62.300 0.045 0.000 1.062 3 V CB 2.053 33.962 31.823 0.144 0.000 1.128 3 V HN 1.126 nan 8.190 nan 0.000 0.456 4 G N -0.319 108.561 108.800 0.134 0.000 2.677 4 G HA2 0.706 4.666 3.960 0.000 0.000 0.291 4 G HA3 0.706 4.666 3.960 0.000 0.000 0.291 4 G C -2.247 172.780 174.900 0.211 0.000 1.435 4 G CA -0.372 44.872 45.100 0.241 0.000 0.826 4 G HN 0.369 nan 8.290 nan 0.000 0.491 5 F N 1.591 121.605 119.950 0.106 0.000 2.660 5 F HA 0.385 4.912 4.527 -0.000 0.000 0.352 5 F C 1.415 177.259 175.800 0.074 0.000 1.257 5 F CA -0.683 57.378 58.000 0.101 0.000 1.200 5 F CB 1.018 40.073 39.000 0.092 0.000 1.473 5 F HN 0.334 nan 8.300 nan 0.000 0.561 6 I N 0.805 121.441 120.570 0.110 0.000 2.286 6 I HA -0.137 4.033 4.170 0.000 0.000 0.248 6 I C 2.017 178.193 176.117 0.099 0.000 1.115 6 I CA 1.141 62.490 61.300 0.082 0.000 1.392 6 I CB -0.162 37.847 38.000 0.015 0.000 1.065 6 I HN 0.583 nan 8.210 nan 0.000 0.418 7 G N 1.663 110.521 108.800 0.097 0.000 3.213 7 G HA2 0.468 4.428 3.960 0.000 0.000 0.263 7 G HA3 0.468 4.428 3.960 0.000 0.000 0.263 7 G C 0.088 175.131 174.900 0.238 0.000 0.829 7 G CA -0.184 44.991 45.100 0.125 0.000 1.983 7 G HN 0.312 nan 8.290 nan 0.000 0.616 8 A N 0.544 123.488 122.820 0.208 0.000 2.316 8 A HA 0.960 5.280 4.320 0.000 0.000 0.284 8 A C 0.832 178.499 177.584 0.138 0.000 1.115 8 A CA 0.357 52.517 52.037 0.205 0.000 0.812 8 A CB 0.837 19.928 19.000 0.152 0.000 1.064 8 A HN 1.976 nan 8.150 nan 0.000 0.489 9 G N -0.028 108.846 108.800 0.124 0.000 2.343 9 G HA2 0.258 4.218 3.960 0.000 0.000 0.465 9 G HA3 0.258 4.218 3.960 0.000 0.000 0.465 9 G C 0.054 175.013 174.900 0.099 0.000 1.282 9 G CA -0.057 45.102 45.100 0.099 0.000 0.996 9 G HN 0.980 nan 8.290 nan 0.000 0.521 10 Q N -1.480 118.360 119.800 0.067 0.000 2.661 10 Q HA -0.309 4.031 4.340 0.000 0.000 0.478 10 Q C 2.128 178.164 176.000 0.060 0.000 0.534 10 Q CA 2.109 57.939 55.803 0.044 0.000 0.989 10 Q CB -0.830 27.933 28.738 0.041 0.000 2.195 10 Q HN 1.273 nan 8.270 nan 0.000 1.099 11 L N 1.200 122.459 121.223 0.061 0.000 2.757 11 L HA -0.124 4.216 4.340 0.000 0.000 0.243 11 L C 1.817 178.744 176.870 0.095 0.000 1.182 11 L CA 1.828 56.707 54.840 0.064 0.000 0.851 11 L CB -0.887 41.211 42.059 0.065 0.000 0.989 11 L HN 0.503 nan 8.230 nan 0.000 0.457 12 A N -1.021 121.868 122.820 0.114 0.000 1.843 12 A HA -0.159 4.161 4.320 0.000 0.000 0.213 12 A C 2.181 179.693 177.584 -0.119 0.000 1.202 12 A CA 1.196 53.266 52.037 0.056 0.000 0.607 12 A CB -0.968 18.089 19.000 0.096 0.000 0.847 12 A HN 0.448 nan 8.150 nan 0.000 0.445 13 F N 1.068 120.910 119.950 -0.180 0.000 2.091 13 F HA -0.232 4.295 4.527 0.000 0.000 0.299 13 F C 2.590 178.276 175.800 -0.189 0.000 1.103 13 F CA 1.486 59.375 58.000 -0.184 0.000 1.228 13 F CB -0.103 38.830 39.000 -0.113 0.000 0.984 13 F HN 0.282 nan 8.300 nan 0.000 0.477 14 A N 0.569 123.500 122.820 0.185 0.000 1.948 14 A HA -0.208 4.112 4.320 0.000 0.000 0.220 14 A C 2.180 179.690 177.584 -0.123 0.000 1.177 14 A CA 2.001 54.061 52.037 0.039 0.000 0.636 14 A CB -1.119 17.875 19.000 -0.010 0.000 0.815 14 A HN 0.543 nan 8.150 nan 0.000 0.449 15 L N -1.278 119.835 121.223 -0.183 0.000 2.044 15 L HA -0.088 4.252 4.340 0.000 0.000 0.205 15 L C 3.051 179.635 176.870 -0.477 0.000 1.075 15 L CA 0.728 55.326 54.840 -0.404 0.000 0.747 15 L CB -0.830 41.193 42.059 -0.060 0.000 0.903 15 L HN 0.455 nan 8.230 nan 0.000 0.435 16 A N 0.913 123.553 122.820 -0.300 0.000 1.908 16 A HA -0.341 3.979 4.320 0.000 0.000 0.211 16 A C 2.276 179.763 177.584 -0.162 0.000 1.225 16 A CA 2.357 54.252 52.037 -0.236 0.000 0.689 16 A CB -0.933 17.801 19.000 -0.443 0.000 0.843 16 A HN 0.332 nan 8.150 nan 0.000 0.472 17 K N -0.593 119.695 120.400 -0.186 0.000 2.242 17 K HA -0.205 4.115 4.320 0.000 0.000 0.206 17 K C 1.844 178.390 176.600 -0.091 0.000 1.045 17 K CA 1.799 58.030 56.287 -0.094 0.000 0.930 17 K CB -0.649 31.881 32.500 0.049 0.000 0.726 17 K HN 0.507 nan 8.250 nan 0.000 0.462 18 G N 0.182 108.858 108.800 -0.208 0.000 2.404 18 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 18 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 18 G C 1.252 176.019 174.900 -0.221 0.000 1.174 18 G CA 0.713 45.644 45.100 -0.282 0.000 0.780 18 G HN 0.339 nan 8.290 nan 0.000 0.537 19 F N 1.266 121.190 119.950 -0.043 0.000 2.234 19 F HA -0.031 4.496 4.527 0.000 0.000 0.299 19 F C 3.049 178.834 175.800 -0.025 0.000 1.087 19 F CA 1.037 59.021 58.000 -0.028 0.000 1.340 19 F CB -0.503 38.477 39.000 -0.033 0.000 1.031 19 F HN 0.018 nan 8.300 nan 0.000 0.500 20 T N 0.517 115.139 114.554 0.113 0.000 2.529 20 T HA -0.299 4.051 4.350 0.000 0.000 0.261 20 T C 2.327 177.055 174.700 0.046 0.000 1.110 20 T CA 1.629 63.757 62.100 0.048 0.000 1.192 20 T CB -0.854 68.006 68.868 -0.013 0.000 0.864 20 T HN 0.320 nan 8.240 nan 0.000 0.407 21 A N 1.538 124.372 122.820 0.023 0.000 2.032 21 A HA 0.012 4.332 4.320 0.000 0.000 0.221 21 A C 2.626 180.233 177.584 0.038 0.000 1.165 21 A CA 2.072 54.123 52.037 0.023 0.000 0.645 21 A CB -1.218 17.787 19.000 0.009 0.000 0.807 21 A HN 0.586 nan 8.150 nan 0.000 0.453 22 A N -1.722 121.132 122.820 0.058 0.000 1.997 22 A HA 0.181 4.501 4.320 0.000 0.000 0.221 22 A C 2.337 179.962 177.584 0.069 0.000 1.172 22 A CA 1.988 54.071 52.037 0.077 0.000 0.645 22 A CB -1.110 17.974 19.000 0.139 0.000 0.813 22 A HN 2.079 nan 8.150 nan 0.000 0.454 23 G N -3.415 105.424 108.800 0.065 0.000 2.175 23 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 23 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 23 G C 0.311 175.246 174.900 0.057 0.000 0.982 23 G CA 0.267 45.399 45.100 0.053 0.000 0.641 23 G HN 1.138 nan 8.290 nan 0.000 0.527 24 V N 0.428 120.387 119.914 0.075 0.000 2.737 24 V HA 0.771 4.891 4.120 0.000 0.000 0.320 24 V C -0.099 176.034 176.094 0.064 0.000 1.174 24 V CA 0.087 62.427 62.300 0.067 0.000 1.355 24 V CB 0.662 32.529 31.823 0.073 0.000 1.558 24 V HN 0.718 nan 8.190 nan 0.000 0.618 25 L N 1.079 122.339 121.223 0.060 0.000 3.490 25 L HA 0.639 4.979 4.340 0.000 0.000 0.238 25 L C -1.168 175.733 176.870 0.052 0.000 0.998 25 L CA -0.127 54.745 54.840 0.052 0.000 1.044 25 L CB 1.163 43.255 42.059 0.054 0.000 1.618 25 L HN 0.240 nan 8.230 nan 0.000 0.438 26 A N 3.347 126.200 122.820 0.054 0.000 2.311 26 A HA 0.817 5.137 4.320 0.000 0.000 0.306 26 A C 0.397 177.998 177.584 0.029 0.000 1.189 26 A CA -0.068 52.015 52.037 0.076 0.000 0.791 26 A CB 1.264 20.342 19.000 0.129 0.000 1.172 26 A HN 1.659 nan 8.150 nan 0.000 0.481 27 A N 2.883 125.629 122.820 -0.123 0.000 3.270 27 A HA 0.238 4.558 4.320 0.000 0.000 0.271 27 A C 0.631 177.708 177.584 -0.845 0.000 2.082 27 A CA 0.851 52.659 52.037 -0.381 0.000 1.509 27 A CB -0.994 17.759 19.000 -0.411 0.000 0.851 27 A HN 0.890 nan 8.150 nan 0.000 0.589 28 H N -0.776 118.293 119.070 -0.002 0.000 3.672 28 H HA 0.042 4.598 4.556 0.000 0.000 0.244 28 H C 0.509 175.844 175.328 0.013 0.000 1.046 28 H CA -0.063 55.977 56.048 -0.014 0.000 1.111 28 H CB 0.041 29.792 29.762 -0.017 0.000 1.280 28 H HN 0.488 nan 8.280 nan 0.000 0.754 29 K N 1.505 121.983 120.400 0.130 0.000 2.546 29 K HA 0.347 4.667 4.320 0.000 0.000 0.198 29 K C 0.175 176.924 176.600 0.249 0.000 1.028 29 K CA 0.279 56.666 56.287 0.167 0.000 1.150 29 K CB 0.349 32.916 32.500 0.112 0.000 0.876 29 K HN 0.332 nan 8.250 nan 0.000 0.508 30 I N 0.478 121.169 120.570 0.202 0.000 2.649 30 I HA 0.192 4.362 4.170 0.000 0.000 0.289 30 I C -0.891 175.351 176.117 0.209 0.000 1.222 30 I CA -0.891 60.593 61.300 0.306 0.000 1.046 30 I CB 1.939 40.065 38.000 0.210 0.000 1.272 30 I HN -0.151 nan 8.210 nan 0.000 0.425 31 M N 4.712 124.536 119.600 0.373 0.000 2.291 31 M HA 0.669 5.149 4.480 0.000 0.000 0.324 31 M C -0.055 176.349 176.300 0.173 0.000 1.148 31 M CA 0.098 55.480 55.300 0.136 0.000 1.104 31 M CB 1.580 34.267 32.600 0.144 0.000 1.483 31 M HN 0.654 nan 8.290 nan 0.000 0.467 32 A N 2.657 125.528 122.820 0.085 0.000 3.047 32 A HA 0.473 4.793 4.320 0.000 0.000 0.337 32 A C -0.349 177.284 177.584 0.082 0.000 1.143 32 A CA -0.473 51.614 52.037 0.083 0.000 0.905 32 A CB -0.206 18.789 19.000 -0.008 0.000 1.088 32 A HN 0.693 nan 8.150 nan 0.000 0.488 33 S N 0.931 116.702 115.700 0.118 0.000 2.481 33 S HA 0.465 4.935 4.470 0.000 0.000 0.276 33 S C 0.155 174.808 174.600 0.088 0.000 1.247 33 S CA 0.006 58.260 58.200 0.089 0.000 1.053 33 S CB 0.329 63.591 63.200 0.103 0.000 0.925 33 S HN 0.696 nan 8.310 nan 0.000 0.491 34 S N 5.304 121.038 115.700 0.056 0.000 2.532 34 S HA 0.564 5.034 4.470 0.000 0.000 0.299 34 S C -2.730 171.893 174.600 0.038 0.000 1.105 34 S CA -1.664 56.570 58.200 0.057 0.000 1.018 34 S CB 1.354 64.584 63.200 0.051 0.000 1.021 34 S HN 0.655 nan 8.310 nan 0.000 0.483 35 P HA 0.211 nan 4.420 nan 0.000 0.252 35 P C -0.408 176.907 177.300 0.025 0.000 1.635 35 P CA 0.587 63.707 63.100 0.032 0.000 1.206 35 P CB -0.542 31.172 31.700 0.023 0.000 1.911 36 D N 0.128 120.538 120.400 0.016 0.000 4.436 36 D HA -0.103 4.537 4.640 0.000 0.000 0.158 36 D C 0.159 176.466 176.300 0.012 0.000 0.927 36 D CA 0.176 54.183 54.000 0.011 0.000 1.001 36 D CB -1.157 39.654 40.800 0.017 0.000 0.623 36 D HN 0.266 nan 8.370 nan 0.000 0.652 37 M N -0.499 119.110 119.600 0.015 0.000 2.773 37 M HA 0.500 4.980 4.480 0.000 0.000 0.270 37 M C -1.985 174.327 176.300 0.019 0.000 1.238 37 M CA -0.673 54.638 55.300 0.017 0.000 0.832 37 M CB 2.900 35.506 32.600 0.010 0.000 1.672 37 M HN 0.447 nan 8.290 nan 0.000 0.480 38 D N 0.181 120.594 120.400 0.022 0.000 2.746 38 D HA 0.319 4.959 4.640 0.000 0.000 0.211 38 D C -0.209 176.103 176.300 0.021 0.000 1.242 38 D CA -0.482 53.529 54.000 0.019 0.000 0.790 38 D CB 1.371 42.183 40.800 0.020 0.000 1.744 38 D HN 0.581 nan 8.370 nan 0.000 0.520 39 L N 2.456 123.686 121.223 0.013 0.000 2.013 39 L HA -0.184 4.156 4.340 0.000 0.000 0.212 39 L C 2.624 179.498 176.870 0.007 0.000 1.073 39 L CA 1.785 56.632 54.840 0.012 0.000 0.753 39 L CB -0.794 41.266 42.059 0.001 0.000 0.890 39 L HN 0.661 nan 8.230 nan 0.000 0.432 40 A N 0.175 122.990 122.820 -0.009 0.000 1.865 40 A HA -0.396 3.924 4.320 0.000 0.000 0.244 40 A C 2.045 179.596 177.584 -0.055 0.000 1.984 40 A CA 3.859 55.875 52.037 -0.035 0.000 0.785 40 A CB -1.151 17.834 19.000 -0.026 0.000 0.849 40 A HN 0.592 nan 8.150 nan 0.000 0.501 41 T N -6.115 108.444 114.554 0.009 0.000 3.252 41 T HA 0.323 4.673 4.350 0.000 0.000 0.295 41 T C 0.914 175.754 174.700 0.235 0.000 0.897 41 T CA 0.605 62.761 62.100 0.094 0.000 0.905 41 T CB 0.008 68.885 68.868 0.015 0.000 1.202 41 T HN 0.245 nan 8.240 nan 0.000 0.592 42 V N 1.284 121.269 119.914 0.118 0.000 3.129 42 V HA 0.113 4.233 4.120 0.000 0.000 0.259 42 V C 2.528 178.665 176.094 0.072 0.000 1.116 42 V CA 1.536 63.887 62.300 0.085 0.000 1.127 42 V CB 0.201 32.055 31.823 0.052 0.000 0.742 42 V HN 0.540 nan 8.190 nan 0.000 0.474 43 S N 0.361 116.114 115.700 0.088 0.000 2.433 43 S HA 0.118 4.588 4.470 0.000 0.000 0.216 43 S C 2.202 176.866 174.600 0.106 0.000 1.031 43 S CA 0.928 59.169 58.200 0.069 0.000 0.931 43 S CB -0.178 63.050 63.200 0.047 0.000 0.875 43 S HN 0.490 nan 8.310 nan 0.000 0.553 44 A N 2.021 124.953 122.820 0.186 0.000 2.032 44 A HA -0.068 4.252 4.320 0.000 0.000 0.221 44 A C 2.152 179.914 177.584 0.297 0.000 1.165 44 A CA 1.546 53.760 52.037 0.296 0.000 0.645 44 A CB -0.927 18.293 19.000 0.366 0.000 0.807 44 A HN 0.635 nan 8.150 nan 0.000 0.453 45 L N -1.131 120.215 121.223 0.205 0.000 2.046 45 L HA -0.203 4.137 4.340 0.000 0.000 0.208 45 L C 2.696 179.455 176.870 -0.186 0.000 1.077 45 L CA 1.269 55.949 54.840 -0.266 0.000 0.747 45 L CB -0.329 41.658 42.059 -0.120 0.000 0.896 45 L HN 0.340 nan 8.230 nan 0.000 0.432 46 R N 0.521 120.986 120.500 -0.058 0.000 2.147 46 R HA -0.283 4.057 4.340 0.000 0.000 0.225 46 R C 2.199 178.466 176.300 -0.055 0.000 1.120 46 R CA 2.058 58.129 56.100 -0.049 0.000 0.891 46 R CB -1.010 29.284 30.300 -0.010 0.000 0.822 46 R HN 0.317 nan 8.270 nan 0.000 0.433 47 K N 0.410 120.799 120.400 -0.017 0.000 2.304 47 K HA -0.240 4.080 4.320 0.000 0.000 0.204 47 K C 2.043 178.619 176.600 -0.040 0.000 1.044 47 K CA 1.710 57.992 56.287 -0.009 0.000 0.932 47 K CB -0.117 32.397 32.500 0.023 0.000 0.735 47 K HN -0.003 nan 8.250 nan 0.000 0.468 48 M N -0.345 119.191 119.600 -0.105 0.000 2.080 48 M HA -0.069 4.411 4.480 0.000 0.000 0.260 48 M C 0.951 177.167 176.300 -0.140 0.000 1.068 48 M CA 2.424 57.617 55.300 -0.179 0.000 1.109 48 M CB -0.166 32.199 32.600 -0.392 0.000 1.342 48 M HN 0.293 nan 8.290 nan 0.000 0.405 49 G N -0.527 108.189 108.800 -0.141 0.000 2.247 49 G HA2 -0.000 3.960 3.960 0.000 0.000 0.111 49 G HA3 -0.000 3.960 3.960 0.000 0.000 0.111 49 G C -0.695 174.056 174.900 -0.249 0.000 1.045 49 G CA -0.144 44.892 45.100 -0.107 0.000 0.715 49 G HN 0.534 nan 8.290 nan 0.000 0.485 50 V N 0.790 120.574 119.914 -0.217 0.000 2.284 50 V HA 0.421 4.541 4.120 0.000 0.000 0.274 50 V C 0.585 176.603 176.094 -0.127 0.000 1.023 50 V CA -1.357 60.806 62.300 -0.228 0.000 0.808 50 V CB 1.061 32.730 31.823 -0.257 0.000 1.035 50 V HN 0.318 nan 8.190 nan 0.000 0.445 51 K N 3.170 123.519 120.400 -0.085 0.000 2.586 51 K HA 0.088 4.408 4.320 0.000 0.000 0.280 51 K C -0.439 176.139 176.600 -0.037 0.000 0.972 51 K CA 0.570 56.833 56.287 -0.040 0.000 1.040 51 K CB 0.266 32.751 32.500 -0.025 0.000 0.870 51 K HN 0.678 nan 8.250 nan 0.000 0.497 52 L N 1.958 123.167 121.223 -0.025 0.000 2.319 52 L HA 0.332 4.672 4.340 0.000 0.000 0.281 52 L C -0.894 175.968 176.870 -0.014 0.000 1.005 52 L CA -0.244 54.587 54.840 -0.015 0.000 0.828 52 L CB 1.507 43.556 42.059 -0.017 0.000 1.227 52 L HN 0.510 nan 8.230 nan 0.000 0.415 53 T N 6.693 121.249 114.554 0.004 0.000 2.744 53 T HA 0.304 4.654 4.350 0.000 0.000 0.291 53 T C -1.796 172.884 174.700 -0.033 0.000 0.957 53 T CA -1.004 61.098 62.100 0.005 0.000 1.002 53 T CB 1.290 70.192 68.868 0.057 0.000 0.919 53 T HN 0.521 nan 8.240 nan 0.000 0.468 54 P HA -0.058 nan 4.420 nan 0.000 0.239 54 P C -0.152 176.918 177.300 -0.383 0.000 1.184 54 P CA 0.610 63.550 63.100 -0.268 0.000 0.760 54 P CB 0.266 31.747 31.700 -0.366 0.000 0.884 55 H N 0.074 119.164 119.070 0.034 0.000 2.609 55 H HA 0.221 4.777 4.556 -0.000 0.000 0.344 55 H C 0.977 176.330 175.328 0.040 0.000 1.040 55 H CA -0.738 55.330 56.048 0.034 0.000 1.216 55 H CB 1.199 30.979 29.762 0.029 0.000 1.529 55 H HN -0.093 nan 8.280 nan 0.000 0.519 56 N N 2.074 120.875 118.700 0.168 0.000 2.666 56 N HA -0.073 4.667 4.740 0.000 0.000 0.194 56 N C 0.947 176.505 175.510 0.081 0.000 1.220 56 N CA 0.529 53.639 53.050 0.100 0.000 0.928 56 N CB 0.692 39.220 38.487 0.068 0.000 0.997 56 N HN 0.555 nan 8.380 nan 0.000 0.447 57 K N 1.300 121.764 120.400 0.106 0.000 2.139 57 K HA 0.068 4.388 4.320 0.000 0.000 0.217 57 K C 1.632 178.291 176.600 0.098 0.000 1.025 57 K CA 0.316 56.646 56.287 0.071 0.000 0.947 57 K CB -0.128 32.395 32.500 0.038 0.000 0.897 57 K HN 0.028 nan 8.250 nan 0.000 0.457 58 E N 0.924 121.195 120.200 0.119 0.000 2.233 58 E HA -0.261 4.089 4.350 0.000 0.000 0.210 58 E C 1.875 178.601 176.600 0.211 0.000 1.046 58 E CA 2.000 58.482 56.400 0.136 0.000 0.844 58 E CB -0.511 29.259 29.700 0.116 0.000 0.741 58 E HN 0.298 nan 8.360 nan 0.000 0.465 59 T N 0.629 115.309 114.554 0.210 0.000 2.929 59 T HA -0.093 4.257 4.350 0.000 0.000 0.271 59 T C 1.888 176.725 174.700 0.227 0.000 1.085 59 T CA 1.107 63.406 62.100 0.332 0.000 1.125 59 T CB -0.026 68.969 68.868 0.211 0.000 0.874 59 T HN 0.039 nan 8.240 nan 0.000 0.494 60 V N 0.671 120.646 119.914 0.101 0.000 3.306 60 V HA -0.031 4.089 4.120 0.000 0.000 0.264 60 V C 2.270 178.383 176.094 0.032 0.000 1.149 60 V CA 0.756 63.058 62.300 0.003 0.000 1.143 60 V CB -0.548 31.270 31.823 -0.008 0.000 0.767 60 V HN 0.260 nan 8.190 nan 0.000 0.476 61 Q N 0.923 120.782 119.800 0.098 0.000 1.864 61 Q HA -0.112 4.228 4.340 0.000 0.000 0.219 61 Q C 2.363 178.385 176.000 0.036 0.000 0.975 61 Q CA 1.940 57.810 55.803 0.111 0.000 0.862 61 Q CB -1.069 27.775 28.738 0.176 0.000 0.913 61 Q HN 0.846 nan 8.270 nan 0.000 0.431 62 H N -0.111 118.987 119.070 0.047 0.000 2.523 62 H HA -0.002 4.554 4.556 0.000 0.000 0.296 62 H C 0.312 175.667 175.328 0.044 0.000 1.106 62 H CA 1.008 57.079 56.048 0.038 0.000 1.230 62 H CB -0.880 28.908 29.762 0.042 0.000 1.359 62 H HN -0.037 nan 8.280 nan 0.000 0.552 63 S N 0.859 116.205 115.700 -0.590 0.000 2.822 63 S HA -0.028 4.442 4.470 0.000 0.000 0.251 63 S C 0.859 175.392 174.600 -0.113 0.000 1.441 63 S CA 0.965 58.954 58.200 -0.352 0.000 0.983 63 S CB 0.285 63.381 63.200 -0.172 0.000 0.910 63 S HN 0.687 nan 8.310 nan 0.000 0.557 64 D N -1.661 118.708 120.400 -0.051 0.000 2.649 64 D HA 0.108 4.748 4.640 0.000 0.000 0.507 64 D C -1.138 175.148 176.300 -0.022 0.000 1.091 64 D CA 0.233 54.215 54.000 -0.029 0.000 1.076 64 D CB 0.102 40.873 40.800 -0.048 0.000 1.647 64 D HN 0.371 nan 8.370 nan 0.000 0.356 65 V N 1.099 120.980 119.914 -0.054 0.000 2.811 65 V HA 0.229 4.349 4.120 0.000 0.000 0.239 65 V C -2.225 173.740 176.094 -0.216 0.000 1.865 65 V CA -0.716 61.489 62.300 -0.158 0.000 0.797 65 V CB 0.713 32.422 31.823 -0.190 0.000 1.267 65 V HN 0.138 nan 8.190 nan 0.000 0.519 66 L N 7.218 128.256 121.223 -0.308 0.000 2.343 66 L HA 0.679 5.019 4.340 0.000 0.000 0.278 66 L C -0.769 175.850 176.870 -0.419 0.000 0.996 66 L CA -0.672 53.988 54.840 -0.300 0.000 0.831 66 L CB 1.440 43.350 42.059 -0.249 0.000 1.232 66 L HN 0.700 nan 8.230 nan 0.000 0.413 67 F N 5.892 125.490 119.950 -0.588 0.000 2.552 67 F HA 0.053 4.580 4.527 -0.000 0.000 0.342 67 F C 0.572 176.115 175.800 -0.428 0.000 1.257 67 F CA -0.220 57.468 58.000 -0.521 0.000 1.058 67 F CB 0.240 38.838 39.000 -0.671 0.000 1.288 67 F HN 0.346 nan 8.300 nan 0.000 0.627 68 L N 4.491 125.609 121.223 -0.175 0.000 2.388 68 L HA 0.260 4.600 4.340 0.000 0.000 0.252 68 L C 0.580 177.436 176.870 -0.023 0.000 1.357 68 L CA -0.161 54.617 54.840 -0.104 0.000 1.214 68 L CB -1.142 40.847 42.059 -0.116 0.000 1.392 68 L HN 0.496 nan 8.230 nan 0.000 0.432 69 A N 4.425 127.261 122.820 0.026 0.000 2.923 69 A HA 0.609 4.929 4.320 0.000 0.000 0.306 69 A C -0.376 177.263 177.584 0.091 0.000 1.542 69 A CA -0.429 51.663 52.037 0.092 0.000 1.225 69 A CB -0.288 18.815 19.000 0.171 0.000 1.147 69 A HN 0.333 nan 8.150 nan 0.000 0.542 70 V N 1.353 121.301 119.914 0.057 0.000 2.960 70 V HA 0.336 4.456 4.120 0.000 0.000 0.315 70 V C -0.232 175.899 176.094 0.061 0.000 1.087 70 V CA -1.342 60.987 62.300 0.048 0.000 0.982 70 V CB 1.952 33.775 31.823 0.001 0.000 1.039 70 V HN 0.737 nan 8.190 nan 0.000 0.437 71 K N 3.487 123.944 120.400 0.095 0.000 2.419 71 K HA 0.159 4.479 4.320 0.000 0.000 0.282 71 K C -1.929 174.782 176.600 0.186 0.000 1.056 71 K CA -1.189 55.200 56.287 0.170 0.000 1.035 71 K CB -0.105 32.571 32.500 0.294 0.000 0.921 71 K HN 0.312 nan 8.250 nan 0.000 0.472 72 P HA -0.306 nan 4.420 nan 0.000 0.223 72 P C 0.653 178.008 177.300 0.093 0.000 1.153 72 P CA 1.487 64.639 63.100 0.087 0.000 0.853 72 P CB -0.124 31.619 31.700 0.071 0.000 0.777 73 H N -1.900 117.136 119.070 -0.056 0.000 2.563 73 H HA 0.079 4.635 4.556 0.000 0.000 0.272 73 H C 1.318 176.524 175.328 -0.204 0.000 1.005 73 H CA 0.830 56.819 56.048 -0.099 0.000 1.171 73 H CB -0.765 28.936 29.762 -0.102 0.000 1.351 73 H HN 0.260 nan 8.280 nan 0.000 0.602 74 I N -0.206 120.127 120.570 -0.395 0.000 4.526 74 I HA 0.053 4.223 4.170 0.000 0.000 0.330 74 I C 1.885 177.919 176.117 -0.137 0.000 1.323 74 I CA -0.096 60.931 61.300 -0.455 0.000 1.218 74 I CB 0.430 38.113 38.000 -0.528 0.000 1.233 74 I HN -0.001 nan 8.210 nan 0.000 0.430 75 I N 2.411 122.948 120.570 -0.055 0.000 2.315 75 I HA -0.217 3.953 4.170 0.000 0.000 0.251 75 I C -0.562 175.572 176.117 0.027 0.000 1.125 75 I CA 1.920 63.216 61.300 -0.006 0.000 1.392 75 I CB -1.200 36.806 38.000 0.010 0.000 1.065 75 I HN 0.195 nan 8.210 nan 0.000 0.424 76 P HA -0.096 nan 4.420 nan 0.000 0.213 76 P C 1.643 179.069 177.300 0.210 0.000 1.169 76 P CA 1.197 64.381 63.100 0.139 0.000 0.885 76 P CB -0.077 31.737 31.700 0.189 0.000 0.779 77 F N -0.552 119.373 119.950 -0.041 0.000 2.115 77 F HA -0.203 4.324 4.527 0.000 0.000 0.300 77 F C 2.218 177.990 175.800 -0.047 0.000 1.092 77 F CA 1.183 59.159 58.000 -0.039 0.000 1.245 77 F CB -1.461 37.507 39.000 -0.053 0.000 0.995 77 F HN -0.118 nan 8.300 nan 0.000 0.481 78 I N -0.988 119.670 120.570 0.146 0.000 2.761 78 I HA -0.205 3.965 4.170 0.000 0.000 0.261 78 I C 2.027 178.124 176.117 -0.033 0.000 1.198 78 I CA 0.646 61.970 61.300 0.041 0.000 1.482 78 I CB -0.253 37.757 38.000 0.016 0.000 1.100 78 I HN 0.096 nan 8.210 nan 0.000 0.445 79 L N -0.005 121.194 121.223 -0.041 0.000 2.418 79 L HA -0.069 4.271 4.340 0.000 0.000 0.218 79 L C 1.426 178.169 176.870 -0.212 0.000 1.125 79 L CA 0.613 55.377 54.840 -0.125 0.000 0.835 79 L CB -0.325 41.683 42.059 -0.085 0.000 0.953 79 L HN 0.162 nan 8.230 nan 0.000 0.454 80 D N -0.212 120.124 120.400 -0.106 0.000 2.317 80 D HA -0.151 4.489 4.640 0.000 0.000 0.211 80 D C 1.932 178.154 176.300 -0.130 0.000 0.966 80 D CA 0.715 54.661 54.000 -0.090 0.000 0.876 80 D CB 0.350 41.144 40.800 -0.011 0.000 0.927 80 D HN 0.327 nan 8.370 nan 0.000 0.519 81 E N -0.262 119.867 120.200 -0.119 0.000 2.216 81 E HA 0.039 4.389 4.350 0.000 0.000 0.192 81 E C 1.792 178.306 176.600 -0.145 0.000 0.973 81 E CA 0.217 56.562 56.400 -0.093 0.000 0.851 81 E CB 0.300 29.978 29.700 -0.038 0.000 0.804 81 E HN 0.197 nan 8.360 nan 0.000 0.477 82 I N 0.176 120.622 120.570 -0.205 0.000 2.852 82 I HA 0.055 4.225 4.170 0.000 0.000 0.264 82 I C 2.368 178.286 176.117 -0.332 0.000 1.179 82 I CA 0.468 61.637 61.300 -0.219 0.000 1.480 82 I CB -0.280 37.596 38.000 -0.206 0.000 1.111 82 I HN 0.143 nan 8.210 nan 0.000 0.441 83 G N 1.714 110.124 108.800 -0.650 0.000 2.672 83 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 83 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 83 G C 1.723 176.328 174.900 -0.491 0.000 1.238 83 G CA 1.150 45.540 45.100 -1.184 0.000 0.791 83 G HN 0.494 nan 8.290 nan 0.000 0.606 84 A N -0.148 122.577 122.820 -0.159 0.000 2.239 84 A HA 0.167 4.487 4.320 0.000 0.000 0.209 84 A C 1.593 179.207 177.584 0.049 0.000 1.171 84 A CA 1.803 53.957 52.037 0.195 0.000 0.768 84 A CB -0.070 19.084 19.000 0.257 0.000 0.790 84 A HN 0.315 nan 8.150 nan 0.000 0.478 85 D N -0.737 119.642 120.400 -0.035 0.000 2.398 85 D HA 0.215 4.855 4.640 0.000 0.000 0.210 85 D C 0.275 176.586 176.300 0.019 0.000 1.094 85 D CA -0.097 53.897 54.000 -0.011 0.000 0.839 85 D CB 0.105 40.885 40.800 -0.034 0.000 0.963 85 D HN 0.435 nan 8.370 nan 0.000 0.506 86 I N 1.334 121.901 120.570 -0.005 0.000 2.588 86 I HA 0.027 4.197 4.170 0.000 0.000 0.283 86 I C 1.228 177.416 176.117 0.119 0.000 1.119 86 I CA 0.406 61.742 61.300 0.060 0.000 1.419 86 I CB 0.916 38.904 38.000 -0.020 0.000 1.394 86 I HN -0.135 nan 8.210 nan 0.000 0.562 87 E N 3.325 123.658 120.200 0.222 0.000 3.846 87 E HA 0.229 4.579 4.350 0.000 0.000 0.262 87 E C -0.297 176.265 176.600 -0.063 0.000 0.786 87 E CA -0.578 55.815 56.400 -0.012 0.000 1.620 87 E CB 0.515 30.111 29.700 -0.173 0.000 1.928 87 E HN 0.561 nan 8.360 nan 0.000 0.410 88 D N -0.867 119.435 120.400 -0.162 0.000 2.457 88 D HA 0.012 4.652 4.640 0.000 0.000 0.254 88 D C 1.637 177.851 176.300 -0.143 0.000 1.097 88 D CA 0.365 54.294 54.000 -0.117 0.000 0.870 88 D CB 0.315 41.061 40.800 -0.091 0.000 1.253 88 D HN 0.113 nan 8.370 nan 0.000 0.500 89 R N 0.909 121.255 120.500 -0.256 0.000 2.093 89 R HA 0.022 4.362 4.340 0.000 0.000 0.224 89 R C 0.489 176.701 176.300 -0.148 0.000 1.101 89 R CA 0.961 56.934 56.100 -0.213 0.000 0.979 89 R CB -1.422 28.737 30.300 -0.234 0.000 0.877 89 R HN 0.245 nan 8.270 nan 0.000 0.441 90 H N -0.222 118.792 119.070 -0.093 0.000 2.482 90 H HA 0.565 5.121 4.556 0.000 0.000 0.344 90 H C -0.328 174.926 175.328 -0.124 0.000 1.151 90 H CA -1.878 54.099 56.048 -0.118 0.000 1.300 90 H CB 0.778 30.459 29.762 -0.136 0.000 1.494 90 H HN 0.061 nan 8.280 nan 0.000 0.542 91 I N 1.970 122.535 120.570 -0.009 0.000 2.410 91 I HA 0.153 4.323 4.170 0.000 0.000 0.286 91 I C -0.544 175.454 176.117 -0.199 0.000 1.009 91 I CA -1.251 59.992 61.300 -0.094 0.000 1.111 91 I CB 2.009 39.940 38.000 -0.115 0.000 1.262 91 I HN 0.364 nan 8.210 nan 0.000 0.443 92 V N 7.152 126.946 119.914 -0.201 0.000 2.364 92 V HA -0.009 4.111 4.120 0.000 0.000 0.252 92 V C 0.743 176.666 176.094 -0.284 0.000 1.075 92 V CA -0.422 61.721 62.300 -0.262 0.000 1.033 92 V CB 0.467 32.168 31.823 -0.204 0.000 1.116 92 V HN 0.578 nan 8.190 nan 0.000 0.488 93 V N 2.607 122.244 119.914 -0.463 0.000 2.008 93 V HA 0.285 4.405 4.120 0.000 0.000 0.262 93 V C 0.803 176.697 176.094 -0.334 0.000 1.580 93 V CA -0.090 61.917 62.300 -0.488 0.000 1.515 93 V CB 0.186 31.419 31.823 -0.984 0.000 1.474 93 V HN 0.674 nan 8.190 nan 0.000 0.504 94 S N 3.513 119.110 115.700 -0.173 0.000 2.465 94 S HA 0.358 4.828 4.470 0.000 0.000 0.280 94 S C 0.044 174.648 174.600 0.006 0.000 1.232 94 S CA -0.285 57.869 58.200 -0.076 0.000 1.066 94 S CB -0.487 62.677 63.200 -0.060 0.000 0.929 94 S HN 0.886 nan 8.310 nan 0.000 0.494 95 c N 4.970 123.616 118.600 0.076 0.000 2.340 95 c HA 0.961 5.531 4.570 0.000 0.000 0.323 95 c C 0.259 174.408 174.090 0.099 0.000 1.260 95 c CA -0.648 55.751 56.329 0.118 0.000 1.464 95 c CB -0.325 42.316 42.510 0.218 0.000 2.156 95 c HN 1.067 nan 8.230 nan 0.000 0.476 96 A N 1.917 124.782 122.820 0.074 0.000 2.590 96 A HA 0.842 5.162 4.320 0.000 0.000 0.294 96 A C -1.000 176.615 177.584 0.051 0.000 1.046 96 A CA -0.185 51.891 52.037 0.064 0.000 0.684 96 A CB 0.307 19.342 19.000 0.057 0.000 1.279 96 A HN 1.624 nan 8.150 nan 0.000 0.415 97 A N 0.266 123.113 122.820 0.045 0.000 2.320 97 A HA 0.655 4.975 4.320 0.000 0.000 0.287 97 A C 1.168 178.771 177.584 0.033 0.000 1.181 97 A CA 0.590 52.648 52.037 0.035 0.000 0.831 97 A CB -0.405 18.611 19.000 0.027 0.000 1.102 97 A HN 2.859 nan 8.150 nan 0.000 0.513 98 G N 0.956 109.773 108.800 0.029 0.000 2.270 98 G HA2 0.080 4.040 3.960 0.000 0.000 0.224 98 G HA3 0.080 4.040 3.960 0.000 0.000 0.224 98 G C -0.348 174.571 174.900 0.032 0.000 1.079 98 G CA -0.033 45.084 45.100 0.028 0.000 0.807 98 G HN 1.692 nan 8.290 nan 0.000 0.492 99 V N 0.374 120.306 119.914 0.031 0.000 2.610 99 V HA 0.442 4.562 4.120 0.000 0.000 0.288 99 V C 0.693 176.803 176.094 0.026 0.000 1.055 99 V CA -0.367 61.951 62.300 0.030 0.000 0.902 99 V CB 1.282 33.123 31.823 0.031 0.000 1.030 99 V HN 0.441 nan 8.190 nan 0.000 0.448 100 T N 3.819 118.388 114.554 0.025 0.000 2.795 100 T HA 0.200 4.550 4.350 0.000 0.000 0.314 100 T C 1.410 176.122 174.700 0.020 0.000 1.069 100 T CA 0.268 62.381 62.100 0.022 0.000 1.071 100 T CB 1.155 70.035 68.868 0.021 0.000 0.988 100 T HN 0.669 nan 8.240 nan 0.000 0.543 101 I N 0.407 120.988 120.570 0.018 0.000 2.439 101 I HA -0.116 4.054 4.170 0.000 0.000 0.251 101 I C 1.899 178.028 176.117 0.019 0.000 1.139 101 I CA 1.195 62.505 61.300 0.015 0.000 1.438 101 I CB 0.073 38.080 38.000 0.011 0.000 1.085 101 I HN 0.510 nan 8.210 nan 0.000 0.427 102 S N -0.447 115.265 115.700 0.020 0.000 2.524 102 S HA -0.019 4.451 4.470 0.000 0.000 0.216 102 S C 1.858 176.478 174.600 0.033 0.000 0.987 102 S CA 0.745 58.961 58.200 0.026 0.000 0.909 102 S CB 0.187 63.398 63.200 0.018 0.000 0.781 102 S HN 0.475 nan 8.310 nan 0.000 0.521 103 S N 1.144 116.862 115.700 0.030 0.000 2.419 103 S HA -0.026 4.444 4.470 0.000 0.000 0.233 103 S C 1.499 176.122 174.600 0.037 0.000 1.016 103 S CA 0.934 59.154 58.200 0.034 0.000 0.974 103 S CB -0.142 63.076 63.200 0.031 0.000 0.786 103 S HN 0.330 nan 8.310 nan 0.000 0.492 104 I N 1.279 121.868 120.570 0.031 0.000 2.685 104 I HA 0.120 4.290 4.170 0.000 0.000 0.251 104 I C 2.264 178.407 176.117 0.044 0.000 1.102 104 I CA 0.848 62.163 61.300 0.026 0.000 1.442 104 I CB -0.652 37.351 38.000 0.006 0.000 1.194 104 I HN 0.223 nan 8.210 nan 0.000 0.448 105 E N 0.994 121.228 120.200 0.058 0.000 2.118 105 E HA -0.184 4.166 4.350 0.000 0.000 0.195 105 E C 0.784 177.444 176.600 0.100 0.000 0.992 105 E CA 0.892 57.350 56.400 0.098 0.000 0.804 105 E CB -0.201 29.566 29.700 0.112 0.000 0.741 105 E HN 0.415 nan 8.360 nan 0.000 0.458 106 K N 0.857 121.303 120.400 0.076 0.000 3.165 106 K HA 0.145 4.465 4.320 0.000 0.000 0.259 106 K C 0.664 177.314 176.600 0.083 0.000 1.282 106 K CA 0.113 56.443 56.287 0.073 0.000 1.259 106 K CB 0.408 32.939 32.500 0.052 0.000 1.546 106 K HN -0.019 nan 8.250 nan 0.000 0.384 107 K N -0.125 120.342 120.400 0.112 0.000 2.644 107 K HA 0.104 4.424 4.320 0.000 0.000 0.156 107 K C 0.777 177.529 176.600 0.254 0.000 1.957 107 K CA 0.014 56.396 56.287 0.158 0.000 1.331 107 K CB 0.380 32.944 32.500 0.107 0.000 2.145 107 K HN 0.101 nan 8.250 nan 0.000 0.574 108 L N 0.908 122.219 121.223 0.147 0.000 2.515 108 L HA 0.199 4.539 4.340 0.000 0.000 0.223 108 L C 1.539 178.515 176.870 0.175 0.000 1.079 108 L CA 0.413 55.311 54.840 0.096 0.000 0.857 108 L CB 0.542 42.570 42.059 -0.051 0.000 1.050 108 L HN 0.048 nan 8.230 nan 0.000 0.476 109 S N 0.409 116.189 115.700 0.134 0.000 2.453 109 S HA -0.032 4.438 4.470 0.000 0.000 0.231 109 S C 2.121 176.784 174.600 0.105 0.000 1.005 109 S CA 0.895 59.142 58.200 0.078 0.000 0.949 109 S CB 0.069 63.324 63.200 0.092 0.000 0.774 109 S HN 0.445 nan 8.310 nan 0.000 0.510 110 A N 0.619 123.538 122.820 0.164 0.000 2.019 110 A HA 0.029 4.349 4.320 0.000 0.000 0.219 110 A C 1.496 179.043 177.584 -0.062 0.000 1.164 110 A CA 1.182 53.239 52.037 0.033 0.000 0.644 110 A CB -0.469 18.519 19.000 -0.021 0.000 0.805 110 A HN 0.442 nan 8.150 nan 0.000 0.449 111 F N -0.952 118.984 119.950 -0.023 0.000 2.231 111 F HA 0.353 4.880 4.527 -0.000 0.000 0.267 111 F C 1.306 177.087 175.800 -0.032 0.000 1.108 111 F CA 0.262 58.248 58.000 -0.024 0.000 1.098 111 F CB -0.908 38.079 39.000 -0.022 0.000 1.088 111 F HN -0.039 nan 8.300 nan 0.000 0.541 112 R N 1.143 121.763 120.500 0.200 0.000 2.707 112 R HA 0.202 4.542 4.340 0.000 0.000 0.270 112 R C -1.850 174.453 176.300 0.004 0.000 1.083 112 R CA -1.627 54.514 56.100 0.068 0.000 1.182 112 R CB -0.275 30.047 30.300 0.036 0.000 1.084 112 R HN -0.084 nan 8.270 nan 0.000 0.528 113 P HA -0.139 nan 4.420 nan 0.000 0.212 113 P C -0.943 176.267 177.300 -0.150 0.000 0.907 113 P CA 1.655 64.717 63.100 -0.063 0.000 0.993 113 P CB 0.080 31.746 31.700 -0.057 0.000 0.646 114 A N -0.371 122.299 122.820 -0.250 0.000 2.644 114 A HA 0.403 4.723 4.320 0.000 0.000 0.343 114 A C -2.370 174.830 177.584 -0.640 0.000 1.324 114 A CA -1.472 50.160 52.037 -0.675 0.000 0.846 114 A CB -0.176 18.538 19.000 -0.476 0.000 1.128 114 A HN 0.148 nan 8.150 nan 0.000 0.484 115 P HA 0.109 nan 4.420 nan 0.000 0.271 115 P C -0.621 176.623 177.300 -0.094 0.000 1.233 115 P CA 0.059 63.044 63.100 -0.192 0.000 0.764 115 P CB 0.490 32.133 31.700 -0.095 0.000 0.825 116 R N 2.545 123.036 120.500 -0.015 0.000 2.429 116 R HA 0.300 4.640 4.340 0.000 0.000 0.302 116 R C -0.195 176.111 176.300 0.009 0.000 1.268 116 R CA -0.442 55.696 56.100 0.063 0.000 1.090 116 R CB -0.076 30.237 30.300 0.021 0.000 1.102 116 R HN 0.288 nan 8.270 nan 0.000 0.522 117 V N 5.299 125.235 119.914 0.037 0.000 2.370 117 V HA 0.362 4.482 4.120 0.000 0.000 0.279 117 V C 0.362 176.439 176.094 -0.029 0.000 1.029 117 V CA -0.806 61.483 62.300 -0.019 0.000 0.870 117 V CB 1.201 33.023 31.823 -0.001 0.000 0.984 117 V HN 0.598 nan 8.190 nan 0.000 0.451 118 I N 2.289 122.817 120.570 -0.069 0.000 2.420 118 I HA 0.609 4.779 4.170 0.000 0.000 0.282 118 I C 0.060 176.158 176.117 -0.031 0.000 1.019 118 I CA -0.706 60.563 61.300 -0.051 0.000 1.130 118 I CB 0.961 38.898 38.000 -0.105 0.000 1.262 118 I HN 0.624 nan 8.210 nan 0.000 0.454 119 R N 5.898 126.407 120.500 0.014 0.000 2.594 119 R HA 0.578 4.918 4.340 0.000 0.000 0.272 119 R C -0.636 175.713 176.300 0.082 0.000 1.074 119 R CA 0.025 56.145 56.100 0.034 0.000 1.105 119 R CB 1.186 31.507 30.300 0.034 0.000 1.008 119 R HN 1.005 nan 8.270 nan 0.000 0.472 120 c N 3.732 122.389 118.600 0.095 0.000 3.288 120 c HA 0.694 5.264 4.570 0.000 0.000 0.318 120 c C -1.206 172.954 174.090 0.116 0.000 1.356 120 c CA -1.129 55.283 56.329 0.139 0.000 1.359 120 c CB 2.071 44.706 42.510 0.210 0.000 1.688 120 c HN 0.805 nan 8.230 nan 0.000 0.467 121 M N 3.123 122.783 119.600 0.101 0.000 2.386 121 M HA 0.684 5.164 4.480 0.000 0.000 0.293 121 M C -0.307 176.036 176.300 0.072 0.000 1.120 121 M CA 0.372 55.717 55.300 0.076 0.000 0.909 121 M CB 2.271 34.898 32.600 0.045 0.000 1.661 121 M HN 1.280 nan 8.290 nan 0.000 0.452 122 T N 0.953 115.546 114.554 0.065 0.000 2.754 122 T HA 0.757 5.107 4.350 0.000 0.000 0.296 122 T C -0.973 173.740 174.700 0.021 0.000 1.205 122 T CA -0.770 61.358 62.100 0.047 0.000 1.009 122 T CB 1.829 70.730 68.868 0.055 0.000 1.368 122 T HN 0.685 nan 8.240 nan 0.000 0.509 123 N N -0.666 118.036 118.700 0.004 0.000 2.619 123 N HA 0.487 5.227 4.740 0.000 0.000 0.294 123 N C 0.947 176.450 175.510 -0.010 0.000 1.279 123 N CA -0.661 52.378 53.050 -0.017 0.000 0.867 123 N CB -0.072 38.387 38.487 -0.047 0.000 1.329 123 N HN 0.620 nan 8.380 nan 0.000 0.557 124 T N -0.493 114.057 114.554 -0.006 0.000 2.746 124 T HA -0.035 4.315 4.350 0.000 0.000 0.267 124 T C -1.057 173.647 174.700 0.007 0.000 1.039 124 T CA 1.245 63.351 62.100 0.010 0.000 1.142 124 T CB -1.118 67.777 68.868 0.045 0.000 0.866 124 T HN 0.595 nan 8.240 nan 0.000 0.444 125 P HA -0.039 nan 4.420 nan 0.000 0.231 125 P C 1.559 178.853 177.300 -0.010 0.000 1.154 125 P CA 0.656 63.768 63.100 0.020 0.000 0.762 125 P CB -0.704 31.007 31.700 0.018 0.000 0.790 126 V N -2.744 117.152 119.914 -0.030 0.000 2.568 126 V HA -0.203 3.917 4.120 0.000 0.000 0.253 126 V C 2.319 178.357 176.094 -0.093 0.000 1.072 126 V CA 1.492 63.749 62.300 -0.071 0.000 1.084 126 V CB -2.106 29.654 31.823 -0.105 0.000 0.676 126 V HN -0.042 nan 8.190 nan 0.000 0.469 127 V N 0.013 119.891 119.914 -0.059 0.000 2.909 127 V HA -0.112 4.008 4.120 0.000 0.000 0.265 127 V C 1.101 177.174 176.094 -0.036 0.000 1.128 127 V CA 1.429 63.702 62.300 -0.044 0.000 1.149 127 V CB -1.006 30.801 31.823 -0.027 0.000 0.725 127 V HN 0.511 nan 8.190 nan 0.000 0.511 128 V N -1.673 118.222 119.914 -0.033 0.000 3.156 128 V HA 0.347 4.467 4.120 0.000 0.000 0.310 128 V C 0.970 177.052 176.094 -0.021 0.000 1.234 128 V CA -0.925 61.364 62.300 -0.017 0.000 1.065 128 V CB 2.029 33.853 31.823 0.002 0.000 1.088 128 V HN 0.053 nan 8.190 nan 0.000 0.451 129 R N 0.818 121.316 120.500 -0.002 0.000 2.366 129 R HA 0.015 4.355 4.340 0.000 0.000 0.201 129 R C -0.314 176.001 176.300 0.025 0.000 1.057 129 R CA 0.552 56.658 56.100 0.010 0.000 1.086 129 R CB 0.147 30.464 30.300 0.028 0.000 0.914 129 R HN 0.591 nan 8.270 nan 0.000 0.476 130 E N 0.261 120.472 120.200 0.018 0.000 3.170 130 E HA 0.245 4.595 4.350 0.000 0.000 0.212 130 E C -0.488 176.126 176.600 0.022 0.000 1.143 130 E CA -0.184 56.233 56.400 0.028 0.000 1.139 130 E CB 1.218 30.933 29.700 0.027 0.000 1.346 130 E HN 0.326 nan 8.360 nan 0.000 0.432 131 G N -0.007 108.813 108.800 0.033 0.000 2.542 131 G HA2 0.604 4.564 3.960 0.000 0.000 0.311 131 G HA3 0.604 4.564 3.960 0.000 0.000 0.311 131 G C -0.885 174.064 174.900 0.083 0.000 1.298 131 G CA -0.703 44.414 45.100 0.030 0.000 0.973 131 G HN 0.249 nan 8.290 nan 0.000 0.487 132 A N 1.526 124.398 122.820 0.086 0.000 2.249 132 A HA 0.787 5.107 4.320 0.000 0.000 0.314 132 A C 0.397 178.055 177.584 0.124 0.000 1.290 132 A CA -0.264 51.882 52.037 0.183 0.000 0.893 132 A CB 0.378 19.458 19.000 0.133 0.000 1.165 132 A HN 1.390 nan 8.150 nan 0.000 0.530 133 T N -0.510 114.106 114.554 0.103 0.000 2.886 133 T HA 0.717 5.067 4.350 0.000 0.000 0.292 133 T C -0.761 173.916 174.700 -0.038 0.000 1.012 133 T CA -0.631 61.496 62.100 0.045 0.000 0.982 133 T CB 1.352 70.260 68.868 0.067 0.000 1.018 133 T HN 0.649 nan 8.240 nan 0.000 0.451 134 V N 3.446 123.341 119.914 -0.032 0.000 2.841 134 V HA 0.709 4.829 4.120 0.000 0.000 0.310 134 V C -1.158 174.896 176.094 -0.066 0.000 1.090 134 V CA -1.170 61.037 62.300 -0.155 0.000 0.930 134 V CB 1.667 33.400 31.823 -0.150 0.000 1.014 134 V HN 1.055 nan 8.190 nan 0.000 0.425 135 Y N 1.334 121.629 120.300 -0.009 0.000 2.598 135 Y HA 0.964 5.514 4.550 0.000 0.000 0.340 135 Y C -0.261 175.632 175.900 -0.011 0.000 1.038 135 Y CA -2.041 56.059 58.100 -0.001 0.000 1.100 135 Y CB 1.902 40.363 38.460 0.001 0.000 1.281 135 Y HN 0.756 nan 8.280 nan 0.000 0.488 136 A N 1.498 124.493 122.820 0.292 0.000 2.410 136 A HA 0.510 4.830 4.320 0.000 0.000 0.289 136 A C -0.500 177.169 177.584 0.140 0.000 1.200 136 A CA -0.494 51.651 52.037 0.180 0.000 0.751 136 A CB -0.158 18.887 19.000 0.075 0.000 1.161 136 A HN 0.998 nan 8.150 nan 0.000 0.459 137 T N 0.829 115.468 114.554 0.141 0.000 2.855 137 T HA 0.519 4.869 4.350 0.000 0.000 0.290 137 T C 0.522 175.230 174.700 0.013 0.000 0.941 137 T CA 0.224 62.352 62.100 0.045 0.000 1.030 137 T CB 0.449 69.335 68.868 0.030 0.000 0.935 137 T HN 0.984 nan 8.240 nan 0.000 0.564 138 G N 2.759 111.555 108.800 -0.007 0.000 2.367 138 G HA2 0.485 4.445 3.960 0.000 0.000 0.314 138 G HA3 0.485 4.445 3.960 0.000 0.000 0.314 138 G C 0.867 175.712 174.900 -0.091 0.000 1.130 138 G CA -0.067 45.011 45.100 -0.037 0.000 0.864 138 G HN 1.167 nan 8.290 nan 0.000 0.486 139 T N 0.279 114.746 114.554 -0.145 0.000 12.137 139 T HA -0.441 3.909 4.350 0.000 0.000 0.392 139 T C 1.036 175.592 174.700 -0.240 0.000 1.476 139 T CA 1.798 63.734 62.100 -0.274 0.000 2.238 139 T CB -1.588 66.953 68.868 -0.545 0.000 2.663 139 T HN 0.760 nan 8.240 nan 0.000 0.680 140 H N 3.534 122.596 119.070 -0.013 0.000 4.160 140 H HA 0.595 5.151 4.556 0.000 0.000 0.191 140 H C 0.603 175.913 175.328 -0.031 0.000 1.546 140 H CA 0.596 56.633 56.048 -0.019 0.000 1.415 140 H CB -1.596 28.156 29.762 -0.016 0.000 1.703 140 H HN 0.964 nan 8.280 nan 0.000 0.771 141 A N 2.762 125.595 122.820 0.022 0.000 2.768 141 A HA 0.195 4.515 4.320 0.000 0.000 0.298 141 A C 0.336 177.910 177.584 -0.018 0.000 1.159 141 A CA -0.753 51.278 52.037 -0.010 0.000 0.783 141 A CB 0.875 19.858 19.000 -0.030 0.000 1.333 141 A HN 0.442 nan 8.150 nan 0.000 0.412 142 Q N -0.018 119.773 119.800 -0.014 0.000 3.067 142 Q HA 0.041 4.381 4.340 0.000 0.000 0.206 142 Q C 1.073 177.060 176.000 -0.022 0.000 1.160 142 Q CA 0.500 56.294 55.803 -0.015 0.000 1.181 142 Q CB 0.442 29.171 28.738 -0.015 0.000 1.354 142 Q HN 0.574 nan 8.270 nan 0.000 0.675 143 V N 0.306 120.210 119.914 -0.017 0.000 3.510 143 V HA -0.123 3.997 4.120 0.000 0.000 0.270 143 V C 0.713 176.794 176.094 -0.022 0.000 1.201 143 V CA 1.485 63.776 62.300 -0.014 0.000 1.166 143 V CB -0.772 31.047 31.823 -0.008 0.000 0.825 143 V HN 0.666 nan 8.190 nan 0.000 0.484 144 E N -1.135 119.045 120.200 -0.033 0.000 2.571 144 E HA 0.048 4.398 4.350 0.000 0.000 0.222 144 E C 0.613 177.174 176.600 -0.065 0.000 0.904 144 E CA -0.049 56.326 56.400 -0.041 0.000 1.157 144 E CB 0.196 29.877 29.700 -0.033 0.000 1.158 144 E HN 0.387 nan 8.360 nan 0.000 0.540 145 D N 0.735 121.092 120.400 -0.072 0.000 2.371 145 D HA -0.008 4.632 4.640 0.000 0.000 0.234 145 D C 1.381 177.580 176.300 -0.167 0.000 1.049 145 D CA 0.668 54.607 54.000 -0.102 0.000 0.907 145 D CB 0.202 40.953 40.800 -0.080 0.000 0.891 145 D HN 0.325 nan 8.370 nan 0.000 0.531 146 G N -0.115 108.588 108.800 -0.162 0.000 2.826 146 G HA2 -0.084 3.876 3.960 0.000 0.000 0.197 146 G HA3 -0.084 3.876 3.960 0.000 0.000 0.197 146 G C 1.473 176.252 174.900 -0.202 0.000 1.072 146 G CA -0.102 44.838 45.100 -0.267 0.000 0.733 146 G HN 0.153 nan 8.290 nan 0.000 0.674 147 R N 0.010 120.453 120.500 -0.094 0.000 2.115 147 R HA -0.112 4.228 4.340 0.000 0.000 0.239 147 R C 2.344 178.610 176.300 -0.057 0.000 1.133 147 R CA 1.908 57.979 56.100 -0.049 0.000 0.935 147 R CB -0.585 29.697 30.300 -0.030 0.000 0.853 147 R HN 0.256 nan 8.270 nan 0.000 0.433 148 L N 0.680 121.860 121.223 -0.071 0.000 2.129 148 L HA -0.192 4.148 4.340 0.000 0.000 0.212 148 L C 2.186 179.020 176.870 -0.060 0.000 1.087 148 L CA 1.717 56.522 54.840 -0.057 0.000 0.757 148 L CB -0.298 41.722 42.059 -0.066 0.000 0.896 148 L HN 0.368 nan 8.230 nan 0.000 0.434 149 M N -0.971 118.548 119.600 -0.135 0.000 2.073 149 M HA -0.150 4.330 4.480 0.000 0.000 0.259 149 M C 1.795 178.091 176.300 -0.008 0.000 1.079 149 M CA 1.240 56.455 55.300 -0.143 0.000 1.131 149 M CB -1.112 31.200 32.600 -0.479 0.000 1.316 149 M HN 0.239 nan 8.290 nan 0.000 0.415 150 E N 0.680 120.890 120.200 0.016 0.000 2.413 150 E HA -0.147 4.203 4.350 0.000 0.000 0.204 150 E C 0.919 177.562 176.600 0.072 0.000 1.275 150 E CA 0.321 56.810 56.400 0.149 0.000 1.090 150 E CB 0.086 29.905 29.700 0.199 0.000 1.145 150 E HN 0.522 nan 8.360 nan 0.000 0.472 151 Q N -1.609 118.227 119.800 0.060 0.000 2.521 151 Q HA 0.001 4.341 4.340 0.000 0.000 0.215 151 Q C 1.640 177.688 176.000 0.079 0.000 0.750 151 Q CA -0.169 55.667 55.803 0.055 0.000 0.945 151 Q CB -0.144 28.613 28.738 0.032 0.000 1.320 151 Q HN 0.200 nan 8.270 nan 0.000 0.501 152 L N 1.272 122.546 121.223 0.085 0.000 1.988 152 L HA 0.004 4.344 4.340 0.000 0.000 0.207 152 L C 1.543 178.549 176.870 0.227 0.000 1.071 152 L CA 1.992 56.906 54.840 0.123 0.000 0.744 152 L CB -0.425 41.687 42.059 0.089 0.000 0.893 152 L HN 0.199 nan 8.230 nan 0.000 0.433 153 L N -0.573 120.790 121.223 0.234 0.000 2.612 153 L HA 0.130 4.470 4.340 0.000 0.000 0.230 153 L C 2.007 178.966 176.870 0.147 0.000 1.140 153 L CA 0.614 55.608 54.840 0.257 0.000 0.896 153 L CB -0.250 41.984 42.059 0.291 0.000 1.065 153 L HN 0.355 nan 8.230 nan 0.000 0.447 154 S N -0.968 114.802 115.700 0.116 0.000 2.556 154 S HA -0.026 4.444 4.470 0.000 0.000 0.216 154 S C 1.978 176.623 174.600 0.074 0.000 0.970 154 S CA 0.696 58.935 58.200 0.065 0.000 0.912 154 S CB 0.163 63.392 63.200 0.048 0.000 0.790 154 S HN 0.529 nan 8.310 nan 0.000 0.504 155 S N 0.118 115.876 115.700 0.096 0.000 2.441 155 S HA 0.171 4.641 4.470 0.000 0.000 0.224 155 S C 0.557 175.202 174.600 0.076 0.000 1.043 155 S CA 0.138 58.390 58.200 0.087 0.000 0.948 155 S CB -0.142 63.118 63.200 0.100 0.000 0.810 155 S HN 0.204 nan 8.310 nan 0.000 0.504 156 V N 2.508 122.466 119.914 0.073 0.000 2.180 156 V HA 0.729 4.849 4.120 0.000 0.000 0.265 156 V C 0.834 176.943 176.094 0.026 0.000 1.214 156 V CA 0.117 62.431 62.300 0.023 0.000 1.130 156 V CB -0.835 30.951 31.823 -0.061 0.000 1.266 156 V HN 0.860 nan 8.190 nan 0.000 0.473 157 G N 2.600 111.437 108.800 0.061 0.000 2.255 157 G HA2 0.034 3.994 3.960 0.000 0.000 0.216 157 G HA3 0.034 3.994 3.960 0.000 0.000 0.216 157 G C -1.284 173.718 174.900 0.170 0.000 1.307 157 G CA -0.274 44.883 45.100 0.096 0.000 1.162 157 G HN 0.548 nan 8.290 nan 0.000 0.494 158 F N 0.223 120.179 119.950 0.011 0.000 2.561 158 F HA 0.821 5.348 4.527 0.000 0.000 0.321 158 F C -0.132 175.679 175.800 0.018 0.000 1.065 158 F CA -0.772 57.232 58.000 0.006 0.000 0.934 158 F CB 2.136 41.128 39.000 -0.013 0.000 1.215 158 F HN 1.078 nan 8.300 nan 0.000 0.471 159 C N 3.643 122.223 119.300 -1.200 0.000 3.006 159 C HA 0.845 5.305 4.460 0.000 0.000 0.359 159 C C -1.374 173.172 174.990 -0.740 0.000 1.103 159 C CA 0.155 58.661 59.018 -0.853 0.000 1.286 159 C CB 0.942 28.535 27.740 -0.244 0.000 1.694 159 C HN 1.106 nan 8.230 nan 0.000 0.511 160 T N 3.518 117.700 114.554 -0.621 0.000 2.827 160 T HA 0.378 4.728 4.350 0.000 0.000 0.328 160 T C -1.720 172.594 174.700 -0.644 0.000 1.598 160 T CA -0.679 61.161 62.100 -0.433 0.000 1.043 160 T CB 1.475 70.188 68.868 -0.259 0.000 1.447 160 T HN 0.849 nan 8.240 nan 0.000 0.491 161 E N 0.511 120.391 120.200 -0.533 0.000 2.214 161 E HA 0.741 5.091 4.350 0.000 0.000 0.274 161 E C -0.649 175.807 176.600 -0.240 0.000 0.977 161 E CA -0.984 55.070 56.400 -0.576 0.000 0.827 161 E CB 1.843 31.423 29.700 -0.200 0.000 1.130 161 E HN 0.504 nan 8.360 nan 0.000 0.394 162 V N -1.073 118.728 119.914 -0.189 0.000 2.969 162 V HA 0.378 4.498 4.120 0.000 0.000 0.304 162 V C -0.427 175.640 176.094 -0.046 0.000 1.192 162 V CA -1.187 61.061 62.300 -0.088 0.000 0.962 162 V CB 1.579 33.355 31.823 -0.078 0.000 1.045 162 V HN 0.830 nan 8.190 nan 0.000 0.428 163 E N 1.493 121.681 120.200 -0.021 0.000 2.492 163 E HA -0.067 4.283 4.350 0.000 0.000 0.266 163 E C 0.551 177.149 176.600 -0.004 0.000 1.047 163 E CA 0.793 57.190 56.400 -0.006 0.000 0.968 163 E CB 0.772 30.470 29.700 -0.004 0.000 0.960 163 E HN 0.926 nan 8.360 nan 0.000 0.452 164 E N 1.392 121.594 120.200 0.004 0.000 2.526 164 E HA -0.147 4.203 4.350 0.000 0.000 0.198 164 E C 0.366 176.969 176.600 0.006 0.000 1.091 164 E CA 0.547 56.952 56.400 0.008 0.000 0.880 164 E CB 0.148 29.856 29.700 0.013 0.000 0.873 164 E HN 0.407 nan 8.360 nan 0.000 0.527 165 D N -0.639 119.762 120.400 0.002 0.000 2.354 165 D HA -0.088 4.552 4.640 0.000 0.000 0.209 165 D C 1.736 178.037 176.300 0.001 0.000 1.015 165 D CA 0.115 54.116 54.000 0.002 0.000 0.867 165 D CB -0.049 40.751 40.800 0.001 0.000 0.933 165 D HN 0.291 nan 8.370 nan 0.000 0.520 166 L N 0.101 121.323 121.223 -0.002 0.000 2.185 166 L HA 0.156 4.496 4.340 0.000 0.000 0.198 166 L C 2.542 179.411 176.870 -0.001 0.000 1.079 166 L CA 0.191 55.028 54.840 -0.004 0.000 0.780 166 L CB -0.300 41.753 42.059 -0.011 0.000 0.955 166 L HN -0.121 nan 8.230 nan 0.000 0.462 167 I N 0.843 121.412 120.570 -0.002 0.000 2.285 167 I HA -0.430 3.740 4.170 0.000 0.000 0.254 167 I C 1.959 178.082 176.117 0.010 0.000 1.093 167 I CA 1.507 62.809 61.300 0.004 0.000 1.368 167 I CB -0.414 37.593 38.000 0.011 0.000 1.054 167 I HN 0.407 nan 8.210 nan 0.000 0.435 168 D N 0.536 120.942 120.400 0.010 0.000 2.183 168 D HA -0.077 4.563 4.640 0.000 0.000 0.203 168 D C 2.204 178.511 176.300 0.012 0.000 0.969 168 D CA 1.410 55.418 54.000 0.012 0.000 0.842 168 D CB 0.047 40.854 40.800 0.011 0.000 0.957 168 D HN 0.435 nan 8.370 nan 0.000 0.484 169 A N 0.965 123.790 122.820 0.009 0.000 1.854 169 A HA -0.077 4.243 4.320 0.000 0.000 0.214 169 A C 2.552 180.143 177.584 0.012 0.000 1.192 169 A CA 0.817 52.859 52.037 0.010 0.000 0.611 169 A CB -0.815 18.188 19.000 0.005 0.000 0.832 169 A HN 0.080 nan 8.150 nan 0.000 0.442 170 V N 0.689 120.608 119.914 0.009 0.000 2.277 170 V HA -0.364 3.756 4.120 0.000 0.000 0.253 170 V C 2.717 178.815 176.094 0.006 0.000 1.067 170 V CA 2.751 65.057 62.300 0.009 0.000 1.047 170 V CB -1.798 30.030 31.823 0.009 0.000 0.649 170 V HN 0.668 nan 8.190 nan 0.000 0.447 171 T N 0.567 115.125 114.554 0.007 0.000 2.565 171 T HA -0.275 4.075 4.350 0.000 0.000 0.265 171 T C 1.930 176.629 174.700 -0.001 0.000 1.082 171 T CA 2.012 64.113 62.100 0.002 0.000 1.173 171 T CB -1.143 67.731 68.868 0.010 0.000 0.864 171 T HN 0.653 nan 8.240 nan 0.000 0.425 172 G N 1.178 109.992 108.800 0.023 0.000 2.469 172 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 172 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 172 G C 1.288 176.240 174.900 0.087 0.000 1.136 172 G CA 0.901 46.038 45.100 0.062 0.000 0.759 172 G HN 0.330 nan 8.290 nan 0.000 0.562 173 L N 1.012 122.262 121.223 0.044 0.000 1.958 173 L HA 0.139 4.479 4.340 0.000 0.000 0.215 173 L C 3.166 180.008 176.870 -0.046 0.000 1.146 173 L CA 2.164 57.030 54.840 0.043 0.000 1.182 173 L CB -0.935 41.137 42.059 0.022 0.000 1.060 173 L HN 0.269 nan 8.230 nan 0.000 0.623 174 S N -0.563 115.109 115.700 -0.047 0.000 2.402 174 S HA -0.133 4.337 4.470 0.000 0.000 0.233 174 S C 1.993 176.519 174.600 -0.122 0.000 1.030 174 S CA 1.026 59.176 58.200 -0.083 0.000 1.003 174 S CB -1.661 61.524 63.200 -0.025 0.000 0.813 174 S HN 0.621 nan 8.310 nan 0.000 0.477 175 G N 1.169 109.916 108.800 -0.088 0.000 2.480 175 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 175 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 175 G C 1.594 176.395 174.900 -0.165 0.000 1.200 175 G CA 1.133 46.180 45.100 -0.089 0.000 0.782 175 G HN 0.627 nan 8.290 nan 0.000 0.554 176 S N 0.311 115.870 115.700 -0.236 0.000 2.492 176 S HA 0.168 4.638 4.470 0.000 0.000 0.218 176 S C 2.404 176.430 174.600 -0.957 0.000 1.016 176 S CA 0.647 58.617 58.200 -0.384 0.000 0.916 176 S CB -0.009 63.089 63.200 -0.170 0.000 0.791 176 S HN 0.587 nan 8.310 nan 0.000 0.513 177 G N 3.403 111.598 108.800 -1.007 0.000 2.740 177 G HA2 -0.273 3.687 3.960 0.000 0.000 0.224 177 G HA3 -0.273 3.687 3.960 0.000 0.000 0.224 177 G C -0.914 173.451 174.900 -0.893 0.000 1.156 177 G CA 1.439 45.850 45.100 -1.149 0.000 0.766 177 G HN 0.415 nan 8.290 nan 0.000 0.623 178 P HA -0.030 nan 4.420 nan 0.000 0.220 178 P C 1.731 178.426 177.300 -1.008 0.000 1.144 178 P CA 1.805 64.452 63.100 -0.755 0.000 0.800 178 P CB -0.107 31.249 31.700 -0.574 0.000 0.772 179 A N -2.560 119.887 122.820 -0.621 0.000 2.147 179 A HA -0.018 4.302 4.320 0.000 0.000 0.211 179 A C 1.826 179.399 177.584 -0.018 0.000 1.160 179 A CA 0.356 52.233 52.037 -0.268 0.000 0.781 179 A CB -1.195 17.750 19.000 -0.091 0.000 0.842 179 A HN 0.185 nan 8.150 nan 0.000 0.475 180 Y N -0.279 119.923 120.300 -0.163 0.000 2.184 180 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 180 Y C 3.015 178.864 175.900 -0.085 0.000 1.129 180 Y CA 0.372 58.414 58.100 -0.098 0.000 1.144 180 Y CB -0.289 38.107 38.460 -0.107 0.000 0.995 180 Y HN 0.354 nan 8.280 nan 0.000 0.513 181 A N 0.943 123.754 122.820 -0.015 0.000 1.865 181 A HA -0.219 4.101 4.320 0.000 0.000 0.217 181 A C 2.032 179.644 177.584 0.048 0.000 1.191 181 A CA 1.659 53.662 52.037 -0.057 0.000 0.623 181 A CB -1.525 17.347 19.000 -0.214 0.000 0.826 181 A HN 0.524 nan 8.150 nan 0.000 0.444 182 F N 0.254 120.228 119.950 0.039 0.000 2.202 182 F HA -0.210 4.317 4.527 0.000 0.000 0.301 182 F C 2.770 178.597 175.800 0.044 0.000 1.082 182 F CA 1.154 59.171 58.000 0.028 0.000 1.313 182 F CB -0.538 38.468 39.000 0.011 0.000 1.024 182 F HN 0.187 nan 8.300 nan 0.000 0.495 183 T N -0.055 114.637 114.554 0.230 0.000 2.732 183 T HA -0.125 4.225 4.350 0.000 0.000 0.261 183 T C 2.225 177.009 174.700 0.139 0.000 1.040 183 T CA 1.113 63.311 62.100 0.163 0.000 1.145 183 T CB -0.527 68.425 68.868 0.140 0.000 0.866 183 T HN 0.310 nan 8.240 nan 0.000 0.427 184 A N 0.922 123.828 122.820 0.142 0.000 2.084 184 A HA -0.016 4.304 4.320 0.000 0.000 0.221 184 A C 2.210 179.863 177.584 0.116 0.000 1.161 184 A CA 1.153 53.273 52.037 0.138 0.000 0.653 184 A CB -0.757 18.335 19.000 0.154 0.000 0.802 184 A HN 0.478 nan 8.150 nan 0.000 0.457 185 L N -1.540 119.760 121.223 0.127 0.000 2.084 185 L HA -0.064 4.276 4.340 0.000 0.000 0.202 185 L C 2.290 179.207 176.870 0.079 0.000 1.074 185 L CA 1.258 56.161 54.840 0.105 0.000 0.757 185 L CB -0.657 41.481 42.059 0.131 0.000 0.918 185 L HN 0.256 nan 8.230 nan 0.000 0.444 186 D N 0.251 120.702 120.400 0.085 0.000 2.228 186 D HA -0.182 4.458 4.640 0.000 0.000 0.203 186 D C 1.900 178.229 176.300 0.048 0.000 0.988 186 D CA 1.332 55.365 54.000 0.056 0.000 0.864 186 D CB 0.276 41.109 40.800 0.055 0.000 0.928 186 D HN 0.321 nan 8.370 nan 0.000 0.469 187 A N -0.010 122.845 122.820 0.059 0.000 1.832 187 A HA -0.022 4.298 4.320 0.000 0.000 0.214 187 A C 2.433 180.037 177.584 0.033 0.000 1.242 187 A CA 0.908 52.973 52.037 0.047 0.000 0.603 187 A CB -1.043 17.994 19.000 0.060 0.000 0.902 187 A HN 0.258 nan 8.150 nan 0.000 0.455 188 L N -0.328 120.917 121.223 0.036 0.000 1.997 188 L HA -0.280 4.060 4.340 0.000 0.000 0.227 188 L C 2.307 179.188 176.870 0.018 0.000 1.087 188 L CA 1.447 56.300 54.840 0.021 0.000 0.797 188 L CB -0.618 41.458 42.059 0.029 0.000 0.902 188 L HN 0.442 nan 8.230 nan 0.000 0.441 189 A N -1.377 121.458 122.820 0.025 0.000 2.711 189 A HA 0.002 4.322 4.320 0.000 0.000 0.242 189 A C 0.563 178.156 177.584 0.015 0.000 1.607 189 A CA 0.766 52.814 52.037 0.018 0.000 1.370 189 A CB -0.477 18.536 19.000 0.021 0.000 0.934 189 A HN 0.493 nan 8.150 nan 0.000 0.628 190 D N -1.842 118.566 120.400 0.013 0.000 1.863 190 D HA 0.051 4.691 4.640 0.000 0.000 0.459 190 D C 1.886 178.190 176.300 0.006 0.000 0.993 190 D CA 0.994 55.000 54.000 0.010 0.000 0.982 190 D CB -0.551 40.258 40.800 0.015 0.000 1.764 190 D HN 0.278 nan 8.370 nan 0.000 0.538 191 G N 0.523 109.326 108.800 0.006 0.000 2.453 191 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 191 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 191 G C 1.599 176.498 174.900 -0.001 0.000 1.201 191 G CA 1.401 46.501 45.100 0.001 0.000 0.784 191 G HN 0.345 nan 8.290 nan 0.000 0.545 192 G N 0.262 109.063 108.800 0.000 0.000 2.507 192 G HA2 -0.193 3.767 3.960 0.000 0.000 0.221 192 G HA3 -0.193 3.767 3.960 0.000 0.000 0.221 192 G C 1.744 176.643 174.900 -0.001 0.000 1.119 192 G CA 1.369 46.468 45.100 -0.001 0.000 0.751 192 G HN 0.366 nan 8.290 nan 0.000 0.574 193 V N 0.509 120.423 119.914 0.000 0.000 2.379 193 V HA -0.099 4.021 4.120 0.000 0.000 0.245 193 V C 2.618 178.711 176.094 -0.002 0.000 1.044 193 V CA 2.047 64.347 62.300 -0.001 0.000 1.036 193 V CB -0.360 31.463 31.823 0.000 0.000 0.664 193 V HN 0.415 nan 8.190 nan 0.000 0.453 194 K N -0.533 119.866 120.400 -0.001 0.000 2.211 194 K HA -0.175 4.145 4.320 0.000 0.000 0.204 194 K C 1.553 178.150 176.600 -0.004 0.000 1.047 194 K CA 1.401 57.686 56.287 -0.002 0.000 0.935 194 K CB -0.064 32.435 32.500 -0.002 0.000 0.728 194 K HN 0.268 nan 8.250 nan 0.000 0.452 195 M N -0.173 119.424 119.600 -0.005 0.000 2.571 195 M HA 0.152 4.632 4.480 0.000 0.000 0.235 195 M C 0.601 176.897 176.300 -0.006 0.000 1.216 195 M CA 0.316 55.612 55.300 -0.007 0.000 0.979 195 M CB 0.614 33.210 32.600 -0.008 0.000 1.616 195 M HN 0.404 nan 8.290 nan 0.000 0.469 196 G N -0.499 108.298 108.800 -0.005 0.000 3.405 196 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 196 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 196 G C -0.138 174.759 174.900 -0.004 0.000 1.852 196 G CA -0.405 44.692 45.100 -0.005 0.000 1.510 196 G HN 0.340 nan 8.290 nan 0.000 0.570 197 L N 3.012 124.232 121.223 -0.004 0.000 4.110 197 L HA -0.000 4.340 4.340 0.000 0.000 0.521 197 L C -1.431 175.437 176.870 -0.003 0.000 1.196 197 L CA 0.479 55.317 54.840 -0.003 0.000 0.615 197 L CB -0.812 41.245 42.059 -0.002 0.000 0.738 197 L HN 0.483 nan 8.230 nan 0.000 0.985 198 P HA 0.130 nan 4.420 nan 0.000 0.280 198 P C 0.027 177.325 177.300 -0.004 0.000 1.244 198 P CA -0.638 62.460 63.100 -0.004 0.000 0.784 198 P CB 1.367 33.065 31.700 -0.004 0.000 0.913 199 R N 3.905 124.402 120.500 -0.004 0.000 2.136 199 R HA -0.205 4.135 4.340 0.000 0.000 0.242 199 R C 2.312 178.610 176.300 -0.005 0.000 1.131 199 R CA 1.964 58.062 56.100 -0.004 0.000 0.937 199 R CB -1.006 29.291 30.300 -0.005 0.000 0.863 199 R HN 0.364 nan 8.270 nan 0.000 0.435 200 R N -0.118 120.378 120.500 -0.007 0.000 2.133 200 R HA -0.179 4.161 4.340 0.000 0.000 0.247 200 R C 2.109 178.406 176.300 -0.005 0.000 1.151 200 R CA 1.803 57.898 56.100 -0.008 0.000 0.971 200 R CB -0.731 29.564 30.300 -0.009 0.000 0.866 200 R HN 0.319 nan 8.270 nan 0.000 0.447 201 L N 0.300 121.521 121.223 -0.004 0.000 2.109 201 L HA 0.013 4.353 4.340 0.000 0.000 0.207 201 L C 2.209 179.080 176.870 0.001 0.000 1.086 201 L CA 1.824 56.663 54.840 -0.002 0.000 0.760 201 L CB -0.696 41.362 42.059 -0.002 0.000 0.910 201 L HN 0.099 nan 8.230 nan 0.000 0.437 202 A N -0.816 122.005 122.820 0.001 0.000 1.883 202 A HA -0.161 4.159 4.320 0.000 0.000 0.217 202 A C 2.213 179.802 177.584 0.009 0.000 1.186 202 A CA 2.227 54.267 52.037 0.005 0.000 0.624 202 A CB -1.143 17.860 19.000 0.005 0.000 0.822 202 A HN 0.294 nan 8.150 nan 0.000 0.444 203 V N 0.517 120.436 119.914 0.007 0.000 2.220 203 V HA -0.293 3.827 4.120 0.000 0.000 0.246 203 V C 2.678 178.780 176.094 0.014 0.000 1.049 203 V CA 2.191 64.498 62.300 0.011 0.000 1.003 203 V CB -0.983 30.840 31.823 0.001 0.000 0.634 203 V HN 0.476 nan 8.190 nan 0.000 0.444 204 R N -0.132 120.372 120.500 0.007 0.000 2.120 204 R HA -0.014 4.326 4.340 0.000 0.000 0.234 204 R C 2.175 178.483 176.300 0.012 0.000 1.123 204 R CA 1.142 57.247 56.100 0.008 0.000 0.975 204 R CB -1.155 29.146 30.300 0.002 0.000 0.866 204 R HN 0.468 nan 8.270 nan 0.000 0.446 205 L N -0.238 120.991 121.223 0.010 0.000 1.988 205 L HA -0.087 4.253 4.340 0.000 0.000 0.207 205 L C 2.480 179.360 176.870 0.016 0.000 1.071 205 L CA 1.703 56.549 54.840 0.010 0.000 0.744 205 L CB -1.053 41.010 42.059 0.007 0.000 0.893 205 L HN 0.300 nan 8.230 nan 0.000 0.433 206 G N -0.663 108.149 108.800 0.020 0.000 2.469 206 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 206 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 206 G C 1.700 176.622 174.900 0.036 0.000 1.150 206 G CA 1.004 46.121 45.100 0.028 0.000 0.763 206 G HN 0.517 nan 8.290 nan 0.000 0.561 207 A N 0.371 123.214 122.820 0.039 0.000 1.859 207 A HA -0.249 4.071 4.320 0.000 0.000 0.218 207 A C 2.345 179.952 177.584 0.038 0.000 1.209 207 A CA 2.636 54.701 52.037 0.047 0.000 0.639 207 A CB -0.803 18.221 19.000 0.040 0.000 0.835 207 A HN 0.409 nan 8.150 nan 0.000 0.450 208 Q N -0.415 119.400 119.800 0.026 0.000 2.135 208 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 208 Q C 2.074 178.085 176.000 0.019 0.000 0.981 208 Q CA 2.319 58.134 55.803 0.019 0.000 0.856 208 Q CB -0.728 28.017 28.738 0.012 0.000 0.902 208 Q HN 0.612 nan 8.270 nan 0.000 0.425 209 A N 0.154 122.986 122.820 0.020 0.000 1.865 209 A HA -0.200 4.120 4.320 0.000 0.000 0.217 209 A C 2.157 179.756 177.584 0.025 0.000 1.191 209 A CA 1.664 53.713 52.037 0.019 0.000 0.623 209 A CB -0.972 18.040 19.000 0.019 0.000 0.826 209 A HN 0.452 nan 8.150 nan 0.000 0.444 210 L N -0.952 120.291 121.223 0.034 0.000 1.955 210 L HA -0.189 4.151 4.340 0.000 0.000 0.213 210 L C 2.592 179.481 176.870 0.031 0.000 1.072 210 L CA 1.286 56.149 54.840 0.039 0.000 0.755 210 L CB -0.629 41.460 42.059 0.050 0.000 0.888 210 L HN 0.452 nan 8.230 nan 0.000 0.432 211 L N 0.572 121.814 121.223 0.031 0.000 2.026 211 L HA -0.271 4.069 4.340 0.000 0.000 0.231 211 L C 2.376 179.257 176.870 0.017 0.000 1.095 211 L CA 2.734 57.589 54.840 0.026 0.000 0.810 211 L CB -1.801 40.274 42.059 0.026 0.000 0.909 211 L HN 0.388 nan 8.230 nan 0.000 0.444 212 G N -1.312 107.495 108.800 0.011 0.000 2.476 212 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 212 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 212 G C 1.703 176.605 174.900 0.004 0.000 1.164 212 G CA 1.851 46.951 45.100 0.000 0.000 0.768 212 G HN 0.767 nan 8.290 nan 0.000 0.560 213 A N 1.370 124.198 122.820 0.013 0.000 1.859 213 A HA 0.079 4.399 4.320 0.000 0.000 0.217 213 A C 2.892 180.489 177.584 0.021 0.000 1.198 213 A CA 3.020 55.069 52.037 0.019 0.000 0.629 213 A CB -1.180 17.837 19.000 0.028 0.000 0.830 213 A HN 1.023 nan 8.150 nan 0.000 0.446 214 A N -0.438 122.395 122.820 0.021 0.000 1.859 214 A HA -0.254 4.066 4.320 0.000 0.000 0.217 214 A C 2.174 179.778 177.584 0.033 0.000 1.198 214 A CA 2.402 54.449 52.037 0.017 0.000 0.629 214 A CB -0.687 18.319 19.000 0.010 0.000 0.830 214 A HN 0.584 nan 8.150 nan 0.000 0.446 215 K N -1.189 119.236 120.400 0.041 0.000 2.074 215 K HA -0.188 4.132 4.320 0.000 0.000 0.209 215 K C 2.178 178.830 176.600 0.087 0.000 1.048 215 K CA 1.799 58.137 56.287 0.084 0.000 0.926 215 K CB -0.254 32.252 32.500 0.009 0.000 0.713 215 K HN 0.502 nan 8.250 nan 0.000 0.444 216 M N 0.433 120.047 119.600 0.022 0.000 2.080 216 M HA -0.213 4.267 4.480 0.000 0.000 0.260 216 M C 2.209 178.538 176.300 0.047 0.000 1.068 216 M CA 1.349 56.658 55.300 0.016 0.000 1.109 216 M CB -0.327 32.277 32.600 0.006 0.000 1.342 216 M HN 0.261 nan 8.290 nan 0.000 0.405 217 L N 0.784 122.030 121.223 0.039 0.000 1.976 217 L HA -0.201 4.139 4.340 0.000 0.000 0.209 217 L C 2.163 179.051 176.870 0.030 0.000 1.071 217 L CA 1.777 56.633 54.840 0.026 0.000 0.746 217 L CB -1.029 41.032 42.059 0.004 0.000 0.890 217 L HN 0.272 nan 8.230 nan 0.000 0.432 218 L N -0.900 120.344 121.223 0.034 0.000 1.976 218 L HA -0.347 3.993 4.340 0.000 0.000 0.223 218 L C 2.442 179.322 176.870 0.018 0.000 1.081 218 L CA 1.916 56.757 54.840 0.002 0.000 0.784 218 L CB -1.093 40.967 42.059 0.001 0.000 0.896 218 L HN 0.431 nan 8.230 nan 0.000 0.438 219 H N -1.235 117.819 119.070 -0.027 0.000 2.563 219 H HA 0.058 4.614 4.556 -0.000 0.000 0.272 219 H C 1.173 176.495 175.328 -0.009 0.000 1.005 219 H CA 0.228 56.267 56.048 -0.014 0.000 1.171 219 H CB -0.147 29.612 29.762 -0.005 0.000 1.351 219 H HN 0.185 nan 8.280 nan 0.000 0.602 220 S N -0.239 115.521 115.700 0.101 0.000 2.669 220 S HA 0.127 4.597 4.470 0.000 0.000 0.270 220 S C 1.347 175.965 174.600 0.030 0.000 1.225 220 S CA -0.528 57.706 58.200 0.057 0.000 0.991 220 S CB 1.620 64.848 63.200 0.046 0.000 0.987 220 S HN 0.345 nan 8.310 nan 0.000 0.552 221 E N 0.361 120.578 120.200 0.029 0.000 2.434 221 E HA 0.214 4.564 4.350 0.000 0.000 0.207 221 E C 0.183 176.801 176.600 0.029 0.000 0.929 221 E CA 0.248 56.661 56.400 0.020 0.000 1.001 221 E CB 0.024 29.738 29.700 0.023 0.000 1.016 221 E HN 0.599 nan 8.360 nan 0.000 0.502 222 Q N 0.456 120.281 119.800 0.041 0.000 2.614 222 Q HA -0.035 4.305 4.340 0.000 0.000 0.244 222 Q C 0.107 176.162 176.000 0.092 0.000 1.097 222 Q CA 0.554 56.397 55.803 0.066 0.000 0.986 222 Q CB -0.004 28.770 28.738 0.059 0.000 1.308 222 Q HN 0.342 nan 8.270 nan 0.000 0.546 223 H N 0.712 119.784 119.070 0.003 0.000 2.463 223 H HA 0.171 4.727 4.556 0.000 0.000 0.332 223 H C -1.810 173.521 175.328 0.004 0.000 1.127 223 H CA -2.321 53.728 56.048 0.001 0.000 1.238 223 H CB 1.367 31.130 29.762 0.001 0.000 1.478 223 H HN 0.164 nan 8.280 nan 0.000 0.499 224 P HA -0.186 nan 4.420 nan 0.000 0.219 224 P C 1.278 178.703 177.300 0.209 0.000 1.158 224 P CA 2.511 65.741 63.100 0.217 0.000 0.895 224 P CB -0.074 31.716 31.700 0.149 0.000 0.792 225 G N -0.642 108.315 108.800 0.261 0.000 2.402 225 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 225 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 225 G C 1.665 176.559 174.900 -0.010 0.000 1.162 225 G CA 0.672 45.785 45.100 0.022 0.000 0.777 225 G HN 0.242 nan 8.290 nan 0.000 0.539 226 Q N 0.170 119.959 119.800 -0.017 0.000 2.308 226 Q HA -0.010 4.330 4.340 0.000 0.000 0.209 226 Q C 2.236 178.248 176.000 0.020 0.000 0.985 226 Q CA 1.170 56.970 55.803 -0.005 0.000 0.881 226 Q CB -0.329 28.424 28.738 0.026 0.000 0.917 226 Q HN 0.568 nan 8.270 nan 0.000 0.443 227 L N -0.970 120.278 121.223 0.041 0.000 2.298 227 L HA 0.082 4.422 4.340 0.000 0.000 0.209 227 L C 2.318 179.205 176.870 0.027 0.000 1.084 227 L CA 0.595 55.456 54.840 0.035 0.000 0.816 227 L CB -0.426 41.660 42.059 0.044 0.000 0.967 227 L HN 0.118 nan 8.230 nan 0.000 0.460 228 K N 0.857 121.276 120.400 0.032 0.000 2.063 228 K HA -0.227 4.093 4.320 0.000 0.000 0.208 228 K C 1.456 178.064 176.600 0.013 0.000 1.048 228 K CA 2.110 58.413 56.287 0.026 0.000 0.928 228 K CB 0.031 32.549 32.500 0.030 0.000 0.713 228 K HN 0.231 nan 8.250 nan 0.000 0.442 229 D N 0.371 120.773 120.400 0.004 0.000 2.144 229 D HA -0.122 4.518 4.640 0.000 0.000 0.200 229 D C 1.612 177.913 176.300 0.002 0.000 0.978 229 D CA 0.885 54.883 54.000 -0.002 0.000 0.833 229 D CB -0.418 40.374 40.800 -0.013 0.000 0.961 229 D HN 0.247 nan 8.370 nan 0.000 0.470 230 N N 0.090 118.794 118.700 0.006 0.000 2.084 230 N HA -0.085 4.655 4.740 0.000 0.000 0.190 230 N C 1.213 176.728 175.510 0.009 0.000 1.030 230 N CA 0.444 53.499 53.050 0.008 0.000 0.849 230 N CB -0.177 38.317 38.487 0.011 0.000 1.012 230 N HN 0.037 nan 8.380 nan 0.000 0.423 231 V N 0.124 120.045 119.914 0.011 0.000 3.416 231 V HA 0.152 4.272 4.120 0.000 0.000 0.334 231 V C 0.198 176.299 176.094 0.011 0.000 1.271 231 V CA 0.239 62.546 62.300 0.011 0.000 1.274 231 V CB -0.815 31.016 31.823 0.013 0.000 1.153 231 V HN 0.036 nan 8.190 nan 0.000 0.433 232 S N -0.034 115.672 115.700 0.010 0.000 2.519 232 S HA 0.513 4.983 4.470 0.000 0.000 0.309 232 S C 0.010 174.617 174.600 0.011 0.000 1.100 232 S CA -0.301 57.905 58.200 0.011 0.000 1.059 232 S CB 1.790 64.994 63.200 0.007 0.000 1.008 232 S HN 0.378 nan 8.310 nan 0.000 0.478 233 S N 4.642 120.352 115.700 0.018 0.000 2.429 233 S HA 0.311 4.781 4.470 0.000 0.000 0.302 233 S C -1.694 172.921 174.600 0.024 0.000 1.115 233 S CA -1.220 56.991 58.200 0.019 0.000 1.095 233 S CB 1.415 64.628 63.200 0.022 0.000 0.987 233 S HN 0.443 nan 8.310 nan 0.000 0.474 234 P HA -0.181 nan 4.420 nan 0.000 0.217 234 P C 1.665 178.985 177.300 0.033 0.000 1.158 234 P CA 1.428 64.536 63.100 0.012 0.000 0.887 234 P CB -0.086 31.619 31.700 0.007 0.000 0.792 235 G N -1.298 107.525 108.800 0.038 0.000 2.777 235 G HA2 0.040 4.000 3.960 0.000 0.000 0.217 235 G HA3 0.040 4.000 3.960 0.000 0.000 0.217 235 G C 0.911 175.888 174.900 0.128 0.000 1.295 235 G CA 1.598 46.733 45.100 0.058 0.000 0.800 235 G HN 0.656 nan 8.290 nan 0.000 0.637 236 G N -3.141 105.734 108.800 0.125 0.000 2.530 236 G HA2 0.468 4.428 3.960 0.000 0.000 0.081 236 G HA3 0.468 4.428 3.960 0.000 0.000 0.081 236 G C 0.835 175.818 174.900 0.139 0.000 1.062 236 G CA 1.710 46.958 45.100 0.246 0.000 1.108 236 G HN 1.798 nan 8.290 nan 0.000 0.466 237 A N -2.316 120.581 122.820 0.128 0.000 1.282 237 A HA -0.316 4.004 4.320 0.000 0.000 0.224 237 A C 2.239 179.867 177.584 0.073 0.000 0.457 237 A CA 3.237 55.303 52.037 0.049 0.000 1.095 237 A CB -2.217 16.792 19.000 0.016 0.000 1.470 237 A HN 1.993 nan 8.150 nan 0.000 0.723 238 T N -0.520 114.069 114.554 0.059 0.000 2.706 238 T HA 0.103 4.453 4.350 0.000 0.000 0.255 238 T C 1.873 176.602 174.700 0.047 0.000 1.048 238 T CA 1.486 63.610 62.100 0.039 0.000 1.153 238 T CB -0.306 68.576 68.868 0.024 0.000 0.865 238 T HN 0.665 nan 8.240 nan 0.000 0.414 239 I N 0.420 121.017 120.570 0.045 0.000 2.530 239 I HA -0.248 3.922 4.170 0.000 0.000 0.257 239 I C 2.381 178.493 176.117 -0.008 0.000 1.179 239 I CA 1.423 62.729 61.300 0.009 0.000 1.440 239 I CB -0.074 37.912 38.000 -0.023 0.000 1.087 239 I HN 0.392 nan 8.210 nan 0.000 0.440 240 H N 0.071 119.146 119.070 0.009 0.000 2.372 240 H HA -0.013 4.543 4.556 0.000 0.000 0.301 240 H C 2.279 177.629 175.328 0.037 0.000 1.065 240 H CA 1.309 57.364 56.048 0.012 0.000 1.364 240 H CB 0.017 29.770 29.762 -0.016 0.000 1.406 240 H HN 0.463 nan 8.280 nan 0.000 0.521 241 A N 1.567 124.462 122.820 0.125 0.000 1.851 241 A HA -0.157 4.163 4.320 0.000 0.000 0.216 241 A C 2.677 180.262 177.584 0.002 0.000 1.195 241 A CA 1.220 53.283 52.037 0.043 0.000 0.622 241 A CB -1.052 17.952 19.000 0.006 0.000 0.831 241 A HN 0.269 nan 8.150 nan 0.000 0.444 242 L N -1.517 119.704 121.223 -0.004 0.000 1.978 242 L HA -0.327 4.013 4.340 0.000 0.000 0.218 242 L C 2.647 179.507 176.870 -0.017 0.000 1.075 242 L CA 2.279 57.100 54.840 -0.031 0.000 0.767 242 L CB -1.010 41.045 42.059 -0.007 0.000 0.890 242 L HN 0.697 nan 8.230 nan 0.000 0.434 243 H N -1.029 118.005 119.070 -0.061 0.000 2.472 243 H HA -0.203 4.353 4.556 -0.000 0.000 0.296 243 H C 1.995 177.299 175.328 -0.039 0.000 1.120 243 H CA 1.813 57.826 56.048 -0.058 0.000 1.250 243 H CB 0.076 29.784 29.762 -0.091 0.000 1.366 243 H HN 0.114 nan 8.280 nan 0.000 0.524 244 V N -0.486 119.440 119.914 0.020 0.000 3.052 244 V HA -0.025 4.095 4.120 0.000 0.000 0.254 244 V C 2.013 178.056 176.094 -0.085 0.000 1.100 244 V CA 0.916 63.208 62.300 -0.013 0.000 1.112 244 V CB -0.140 31.701 31.823 0.031 0.000 0.738 244 V HN 0.442 nan 8.190 nan 0.000 0.469 245 L N -0.630 120.514 121.223 -0.130 0.000 2.095 245 L HA -0.019 4.321 4.340 0.000 0.000 0.204 245 L C 2.632 179.471 176.870 -0.051 0.000 1.080 245 L CA 1.153 55.888 54.840 -0.175 0.000 0.759 245 L CB -0.620 41.188 42.059 -0.417 0.000 0.914 245 L HN 0.241 nan 8.230 nan 0.000 0.439 246 E N -0.111 120.036 120.200 -0.088 0.000 2.153 246 E HA -0.143 4.207 4.350 0.000 0.000 0.194 246 E C 1.477 178.007 176.600 -0.117 0.000 0.988 246 E CA 0.847 57.197 56.400 -0.083 0.000 0.811 246 E CB -0.154 29.461 29.700 -0.141 0.000 0.746 246 E HN 0.193 nan 8.360 nan 0.000 0.466 247 S N -0.313 115.281 115.700 -0.177 0.000 2.994 247 S HA 0.286 4.756 4.470 0.000 0.000 0.247 247 S C 0.812 175.381 174.600 -0.051 0.000 1.323 247 S CA 0.336 58.454 58.200 -0.135 0.000 1.246 247 S CB -0.022 63.079 63.200 -0.165 0.000 0.994 247 S HN 0.388 nan 8.310 nan 0.000 0.484 248 G N -0.540 108.249 108.800 -0.017 0.000 3.601 248 G HA2 0.396 4.356 3.960 0.000 0.000 0.192 248 G HA3 0.396 4.356 3.960 0.000 0.000 0.192 248 G C 0.642 175.566 174.900 0.041 0.000 1.184 248 G CA 0.222 45.333 45.100 0.019 0.000 0.891 248 G HN 0.768 nan 8.290 nan 0.000 0.706 249 G N 0.300 109.125 108.800 0.043 0.000 2.137 249 G HA2 -0.300 3.660 3.960 0.000 0.000 0.237 249 G HA3 -0.300 3.660 3.960 0.000 0.000 0.237 249 G C 0.855 175.792 174.900 0.061 0.000 1.002 249 G CA 0.605 45.725 45.100 0.033 0.000 0.702 249 G HN 0.783 nan 8.290 nan 0.000 0.515 250 F N 1.409 121.331 119.950 -0.047 0.000 2.087 250 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 250 F C 2.710 178.482 175.800 -0.046 0.000 1.100 250 F CA 2.592 60.566 58.000 -0.044 0.000 1.226 250 F CB -0.099 38.879 39.000 -0.036 0.000 0.983 250 F HN 0.249 nan 8.300 nan 0.000 0.479 251 R N 0.441 120.936 120.500 -0.008 0.000 2.094 251 R HA -0.130 4.210 4.340 0.000 0.000 0.239 251 R C 2.025 178.234 176.300 -0.153 0.000 1.137 251 R CA 1.332 57.373 56.100 -0.098 0.000 0.943 251 R CB -1.379 28.916 30.300 -0.008 0.000 0.850 251 R HN 0.304 nan 8.270 nan 0.000 0.433 252 S N 0.443 116.085 115.700 -0.097 0.000 2.330 252 S HA -0.059 4.411 4.470 0.000 0.000 0.204 252 S C 1.758 176.260 174.600 -0.162 0.000 1.444 252 S CA 0.164 58.303 58.200 -0.101 0.000 1.682 252 S CB -0.247 62.916 63.200 -0.062 0.000 0.487 252 S HN 0.236 nan 8.310 nan 0.000 0.381 253 L N -0.010 121.132 121.223 -0.135 0.000 3.417 253 L HA -0.349 3.991 4.340 0.000 0.000 0.071 253 L C 1.983 178.695 176.870 -0.263 0.000 4.414 253 L CA 2.148 56.884 54.840 -0.172 0.000 0.544 253 L CB -1.613 40.354 42.059 -0.152 0.000 3.529 253 L HN 0.533 nan 8.230 nan 0.000 0.628 254 L N -1.490 119.515 121.223 -0.362 0.000 2.081 254 L HA -0.274 4.066 4.340 0.000 0.000 0.212 254 L C 2.417 179.098 176.870 -0.316 0.000 1.080 254 L CA 2.246 56.837 54.840 -0.416 0.000 0.754 254 L CB -0.390 41.401 42.059 -0.447 0.000 0.893 254 L HN 0.436 nan 8.230 nan 0.000 0.433 255 I N -0.361 120.076 120.570 -0.221 0.000 2.286 255 I HA -0.229 3.941 4.170 0.000 0.000 0.245 255 I C 1.640 177.675 176.117 -0.136 0.000 1.104 255 I CA 0.973 62.185 61.300 -0.148 0.000 1.397 255 I CB -0.376 37.560 38.000 -0.106 0.000 1.072 255 I HN 0.278 nan 8.210 nan 0.000 0.417 256 N N 1.184 119.799 118.700 -0.141 0.000 2.635 256 N HA -0.089 4.651 4.740 0.000 0.000 0.191 256 N C 1.296 176.725 175.510 -0.136 0.000 1.155 256 N CA 1.061 54.043 53.050 -0.114 0.000 0.927 256 N CB -0.148 38.278 38.487 -0.102 0.000 0.976 256 N HN 0.412 nan 8.380 nan 0.000 0.448 257 A N -0.571 122.123 122.820 -0.210 0.000 1.969 257 A HA 0.182 4.502 4.320 0.000 0.000 0.205 257 A C 1.078 178.585 177.584 -0.129 0.000 1.364 257 A CA -0.022 51.855 52.037 -0.268 0.000 0.756 257 A CB -0.025 18.577 19.000 -0.663 0.000 0.988 257 A HN 0.058 nan 8.150 nan 0.000 0.490 258 V N 1.521 121.369 119.914 -0.110 0.000 2.159 258 V HA 0.109 4.229 4.120 0.000 0.000 0.296 258 V C 0.908 177.001 176.094 -0.001 0.000 1.762 258 V CA 1.428 63.751 62.300 0.039 0.000 1.708 258 V CB -1.012 30.843 31.823 0.053 0.000 1.484 258 V HN 0.734 nan 8.190 nan 0.000 0.512 259 E N 0.299 120.494 120.200 -0.008 0.000 2.314 259 E HA 0.089 4.439 4.350 0.000 0.000 0.216 259 E C 1.766 178.362 176.600 -0.007 0.000 1.048 259 E CA 0.848 57.239 56.400 -0.014 0.000 1.575 259 E CB 0.186 29.866 29.700 -0.033 0.000 3.354 259 E HN 0.490 nan 8.360 nan 0.000 1.075 260 A N 0.824 123.637 122.820 -0.011 0.000 1.943 260 A HA 0.056 4.376 4.320 0.000 0.000 0.213 260 A C 2.134 179.728 177.584 0.018 0.000 1.181 260 A CA 1.440 53.475 52.037 -0.003 0.000 0.653 260 A CB -0.274 18.718 19.000 -0.014 0.000 0.833 260 A HN 0.215 nan 8.150 nan 0.000 0.451 261 S N -0.486 115.239 115.700 0.041 0.000 2.351 261 S HA -0.239 4.231 4.470 0.000 0.000 0.220 261 S C 2.113 176.737 174.600 0.041 0.000 1.035 261 S CA 1.827 60.066 58.200 0.066 0.000 1.031 261 S CB -1.169 62.110 63.200 0.132 0.000 0.928 261 S HN 0.831 nan 8.310 nan 0.000 0.433 262 C N 1.528 120.850 119.300 0.037 0.000 2.807 262 C HA -0.100 4.360 4.460 0.000 0.000 0.290 262 C C 2.419 177.418 174.990 0.016 0.000 1.210 262 C CA 1.451 60.483 59.018 0.023 0.000 1.791 262 C CB -1.750 26.000 27.740 0.018 0.000 2.020 262 C HN 0.736 nan 8.230 nan 0.000 0.432 263 I N 0.746 121.322 120.570 0.010 0.000 2.188 263 I HA -0.328 3.842 4.170 0.000 0.000 0.246 263 I C 2.802 178.924 176.117 0.009 0.000 1.033 263 I CA 2.608 63.912 61.300 0.007 0.000 1.307 263 I CB -0.635 37.366 38.000 0.002 0.000 1.005 263 I HN 0.535 nan 8.210 nan 0.000 0.421 264 R N 0.577 121.084 120.500 0.011 0.000 2.115 264 R HA -0.148 4.192 4.340 0.000 0.000 0.230 264 R C 2.244 178.551 176.300 0.012 0.000 1.111 264 R CA 2.208 58.314 56.100 0.011 0.000 0.976 264 R CB -1.099 29.208 30.300 0.012 0.000 0.870 264 R HN 0.265 nan 8.270 nan 0.000 0.445 265 T N -0.080 114.483 114.554 0.015 0.000 2.759 265 T HA -0.087 4.263 4.350 0.000 0.000 0.269 265 T C 1.683 176.391 174.700 0.014 0.000 1.042 265 T CA 1.524 63.634 62.100 0.016 0.000 1.140 265 T CB -0.077 68.801 68.868 0.017 0.000 0.864 265 T HN 0.347 nan 8.240 nan 0.000 0.455 266 R N 0.524 121.031 120.500 0.013 0.000 2.073 266 R HA 0.033 4.373 4.340 0.000 0.000 0.229 266 R C 2.481 178.788 176.300 0.012 0.000 1.120 266 R CA 1.171 57.278 56.100 0.012 0.000 0.967 266 R CB -0.204 30.101 30.300 0.010 0.000 0.862 266 R HN 0.494 nan 8.270 nan 0.000 0.436 267 E N 0.846 121.052 120.200 0.010 0.000 2.331 267 E HA -0.177 4.173 4.350 0.000 0.000 0.199 267 E C 1.957 178.564 176.600 0.012 0.000 1.008 267 E CA 0.861 57.267 56.400 0.010 0.000 0.843 267 E CB 0.021 29.725 29.700 0.007 0.000 0.761 267 E HN 0.394 nan 8.360 nan 0.000 0.507 268 L N 0.375 121.606 121.223 0.013 0.000 2.145 268 L HA -0.157 4.183 4.340 0.000 0.000 0.201 268 L C 2.823 179.705 176.870 0.021 0.000 1.075 268 L CA 0.854 55.703 54.840 0.015 0.000 0.773 268 L CB -0.456 41.611 42.059 0.014 0.000 0.936 268 L HN 0.116 nan 8.230 nan 0.000 0.451 269 Q N 0.251 120.063 119.800 0.021 0.000 1.990 269 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 269 Q C 2.116 178.130 176.000 0.023 0.000 0.980 269 Q CA 1.900 57.717 55.803 0.024 0.000 0.832 269 Q CB -0.807 27.944 28.738 0.022 0.000 0.897 269 Q HN 0.382 nan 8.270 nan 0.000 0.427 270 S N 0.246 115.958 115.700 0.019 0.000 2.488 270 S HA -0.208 4.262 4.470 0.000 0.000 0.246 270 S C 1.787 176.399 174.600 0.020 0.000 0.992 270 S CA 1.460 59.671 58.200 0.018 0.000 0.963 270 S CB -0.373 62.835 63.200 0.014 0.000 0.754 270 S HN 0.553 nan 8.310 nan 0.000 0.519 271 M N 0.439 120.052 119.600 0.021 0.000 2.552 271 M HA 0.332 4.812 4.480 0.000 0.000 0.264 271 M C 2.163 178.481 176.300 0.031 0.000 1.159 271 M CA 0.966 56.280 55.300 0.023 0.000 1.176 271 M CB -0.333 32.279 32.600 0.020 0.000 1.327 271 M HN 0.385 nan 8.290 nan 0.000 0.481 272 A N 1.245 124.084 122.820 0.033 0.000 2.076 272 A HA -0.200 4.120 4.320 0.000 0.000 0.220 272 A C 0.975 178.584 177.584 0.043 0.000 1.160 272 A CA 2.203 54.265 52.037 0.042 0.000 0.653 272 A CB -0.879 18.146 19.000 0.042 0.000 0.801 272 A HN 0.818 nan 8.150 nan 0.000 0.455 273 D N -2.561 117.861 120.400 0.035 0.000 2.469 273 D HA 0.064 4.704 4.640 0.000 0.000 0.213 273 D C 1.420 177.738 176.300 0.030 0.000 1.135 273 D CA 0.103 54.123 54.000 0.034 0.000 0.834 273 D CB -0.230 40.588 40.800 0.030 0.000 1.009 273 D HN 0.458 nan 8.370 nan 0.000 0.507 274 Q N 0.648 120.464 119.800 0.028 0.000 2.482 274 Q HA 0.067 4.407 4.340 0.000 0.000 0.209 274 Q C -0.196 175.820 176.000 0.026 0.000 0.961 274 Q CA 0.570 56.388 55.803 0.024 0.000 0.945 274 Q CB 0.331 29.081 28.738 0.021 0.000 1.012 274 Q HN 0.341 nan 8.270 nan 0.000 0.515 275 E N 0.000 120.219 120.200 0.032 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.421 56.400 0.034 0.000 0.976 275 E CB 0.000 29.720 29.700 0.034 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440