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 3nq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENGEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLAcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc HI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.010 0.000 1.165 1 L CA 0.000 54.847 54.840 0.012 0.000 0.813 1 L CB 0.000 42.069 42.059 0.017 0.000 0.961 2 I N -0.605 119.972 120.570 0.011 0.000 5.001 2 I HA 0.195 4.368 4.170 0.006 0.000 0.386 2 I C -0.562 175.557 176.117 0.004 0.000 1.130 2 I CA 0.462 61.766 61.300 0.006 0.000 1.476 2 I CB 1.109 39.112 38.000 0.004 0.000 2.107 2 I HN 0.173 nan 8.210 nan 0.000 0.683 3 V N 2.366 122.286 119.914 0.010 0.000 2.405 3 V HA 0.273 4.396 4.120 0.006 0.000 0.264 3 V C 1.011 177.114 176.094 0.014 0.000 1.048 3 V CA 0.555 62.861 62.300 0.011 0.000 0.966 3 V CB 0.100 31.936 31.823 0.021 0.000 1.015 3 V HN 0.502 nan 8.190 nan 0.000 0.477 4 T N 1.576 116.135 114.554 0.008 0.000 3.374 4 T HA 0.402 4.755 4.350 0.006 0.000 0.267 4 T C -0.055 174.652 174.700 0.011 0.000 0.996 4 T CA -0.544 61.561 62.100 0.009 0.000 0.977 4 T CB -0.299 68.571 68.868 0.004 0.000 1.149 4 T HN 0.711 nan 8.240 nan 0.000 0.517 5 Q N 0.586 120.396 119.800 0.017 0.000 2.290 5 Q HA 0.670 5.014 4.340 0.006 0.000 0.269 5 Q C -1.149 174.873 176.000 0.037 0.000 1.016 5 Q CA -0.748 55.069 55.803 0.024 0.000 0.754 5 Q CB 2.431 31.180 28.738 0.019 0.000 1.247 5 Q HN 0.244 nan 8.270 nan 0.000 0.451 6 T N 2.162 116.738 114.554 0.037 0.000 2.932 6 T HA 0.525 4.879 4.350 0.006 0.000 0.318 6 T C -1.211 173.514 174.700 0.042 0.000 1.265 6 T CA -0.770 61.356 62.100 0.044 0.000 1.036 6 T CB 1.358 70.246 68.868 0.033 0.000 1.209 6 T HN 0.693 nan 8.240 nan 0.000 0.484 7 M N 3.201 122.829 119.600 0.047 0.000 2.188 7 M HA 0.599 5.082 4.480 0.006 0.000 0.357 7 M C -0.626 175.700 176.300 0.043 0.000 1.204 7 M CA -0.252 55.072 55.300 0.041 0.000 1.095 7 M CB 0.653 33.268 32.600 0.025 0.000 1.604 7 M HN 0.255 nan 8.290 nan 0.000 0.464 8 K N 2.978 123.403 120.400 0.042 0.000 2.249 8 K HA 0.508 4.831 4.320 0.006 0.000 0.280 8 K C 0.746 177.381 176.600 0.060 0.000 1.033 8 K CA 0.188 56.501 56.287 0.043 0.000 0.946 8 K CB 0.954 33.476 32.500 0.036 0.000 1.005 8 K HN 1.080 nan 8.250 nan 0.000 0.469 9 G N 1.811 110.649 108.800 0.063 0.000 2.132 9 G HA2 -0.238 3.725 3.960 0.006 0.000 0.234 9 G HA3 -0.238 3.725 3.960 0.006 0.000 0.234 9 G C -0.151 174.825 174.900 0.127 0.000 0.989 9 G CA -0.339 44.809 45.100 0.080 0.000 0.676 9 G HN 0.497 nan 8.290 nan 0.000 0.522 10 L N 1.415 122.716 121.223 0.131 0.000 2.601 10 L HA 0.441 4.784 4.340 0.006 0.000 0.277 10 L C 0.117 177.103 176.870 0.194 0.000 1.219 10 L CA 0.219 55.178 54.840 0.199 0.000 0.915 10 L CB 0.746 42.903 42.059 0.163 0.000 1.160 10 L HN 0.219 nan 8.230 nan 0.000 0.494 11 D N 4.567 125.121 120.400 0.256 0.000 2.472 11 D HA 0.080 4.723 4.640 0.006 0.000 0.234 11 D C 0.918 177.310 176.300 0.153 0.000 1.088 11 D CA -0.351 53.711 54.000 0.104 0.000 0.882 11 D CB 0.613 41.366 40.800 -0.080 0.000 1.037 11 D HN 0.552 nan 8.370 nan 0.000 0.520 12 I N 2.938 123.609 120.570 0.169 0.000 2.493 12 I HA -0.185 3.988 4.170 0.006 0.000 0.254 12 I C 1.875 178.059 176.117 0.112 0.000 1.160 12 I CA 1.213 62.623 61.300 0.183 0.000 1.445 12 I CB 0.099 38.242 38.000 0.237 0.000 1.086 12 I HN 0.410 nan 8.210 nan 0.000 0.433 13 Q N 0.543 120.379 119.800 0.061 0.000 2.170 13 Q HA -0.189 4.155 4.340 0.006 0.000 0.203 13 Q C 1.917 177.930 176.000 0.021 0.000 0.976 13 Q CA 1.290 57.110 55.803 0.028 0.000 0.858 13 Q CB -0.331 28.409 28.738 0.003 0.000 0.907 13 Q HN 0.548 nan 8.270 nan 0.000 0.433 14 K N 0.781 121.170 120.400 -0.018 0.000 2.487 14 K HA 0.009 4.332 4.320 0.006 0.000 0.192 14 K C 1.682 178.418 176.600 0.228 0.000 1.027 14 K CA 0.436 56.684 56.287 -0.064 0.000 1.054 14 K CB 0.279 32.466 32.500 -0.522 0.000 0.824 14 K HN 0.108 nan 8.250 nan 0.000 0.510 15 V N -2.449 117.659 119.914 0.323 0.000 3.647 15 V HA 0.289 4.412 4.120 0.006 0.000 0.279 15 V C 0.763 177.122 176.094 0.441 0.000 1.314 15 V CA -0.441 62.149 62.300 0.484 0.000 1.125 15 V CB -0.461 31.552 31.823 0.316 0.000 0.907 15 V HN 0.051 nan 8.190 nan 0.000 0.434 16 A N 0.627 123.578 122.820 0.219 0.000 2.483 16 A HA 0.634 4.957 4.320 0.006 0.000 0.238 16 A C 1.024 178.663 177.584 0.092 0.000 1.070 16 A CA 1.001 53.123 52.037 0.143 0.000 0.770 16 A CB -0.620 18.415 19.000 0.058 0.000 1.008 16 A HN 2.093 nan 8.150 nan 0.000 0.497 17 G N -0.106 108.728 108.800 0.056 0.000 2.352 17 G HA2 0.193 4.157 3.960 0.006 0.000 0.324 17 G HA3 0.193 4.157 3.960 0.006 0.000 0.324 17 G C -0.235 174.572 174.900 -0.156 0.000 1.249 17 G CA -0.259 44.793 45.100 -0.081 0.000 1.053 17 G HN 1.215 nan 8.290 nan 0.000 0.492 18 T N 0.876 115.254 114.554 -0.294 0.000 2.851 18 T HA 0.527 4.880 4.350 0.006 0.000 0.298 18 T C -0.643 173.771 174.700 -0.476 0.000 0.977 18 T CA 0.798 62.738 62.100 -0.267 0.000 1.126 18 T CB 0.343 69.102 68.868 -0.183 0.000 0.916 18 T HN 0.475 nan 8.240 nan 0.000 0.529 19 W N 1.399 122.653 121.300 -0.077 0.000 2.975 19 W HA 0.603 5.267 4.660 0.005 0.000 0.342 19 W C -1.220 175.217 176.519 -0.137 0.000 1.168 19 W CA -1.075 56.272 57.345 0.004 0.000 1.141 19 W CB 1.393 30.874 29.460 0.035 0.000 1.445 19 W HN 0.525 nan 8.180 nan 0.000 0.560 20 Y N 0.575 121.095 120.300 0.367 0.000 2.391 20 Y HA 0.314 4.870 4.550 0.008 0.000 0.341 20 Y C 0.310 176.378 175.900 0.280 0.000 0.965 20 Y CA -1.028 57.231 58.100 0.266 0.000 1.067 20 Y CB 2.163 40.723 38.460 0.165 0.000 1.199 20 Y HN 0.137 nan 8.280 nan 0.000 0.450 21 S N 4.211 120.171 115.700 0.432 0.000 3.455 21 S HA -0.008 4.465 4.470 0.006 0.000 0.288 21 S C 1.151 176.007 174.600 0.427 0.000 1.231 21 S CA -0.299 58.112 58.200 0.352 0.000 1.031 21 S CB -0.234 63.129 63.200 0.271 0.000 1.570 21 S HN 0.627 nan 8.310 nan 0.000 0.519 22 L N 3.110 124.507 121.223 0.289 0.000 2.056 22 L HA 0.223 4.566 4.340 0.006 0.000 0.207 22 L C 0.766 177.801 176.870 0.274 0.000 1.078 22 L CA 1.479 56.474 54.840 0.258 0.000 0.749 22 L CB -0.438 41.692 42.059 0.118 0.000 0.901 22 L HN 0.581 nan 8.230 nan 0.000 0.433 23 A N -1.249 121.611 122.820 0.067 0.000 2.587 23 A HA 0.769 5.092 4.320 0.006 0.000 0.293 23 A C -1.141 176.402 177.584 -0.069 0.000 1.087 23 A CA -0.608 51.431 52.037 0.003 0.000 0.692 23 A CB 1.294 20.248 19.000 -0.076 0.000 1.291 23 A HN 0.119 nan 8.150 nan 0.000 0.407 24 M N 0.248 119.920 119.600 0.119 0.000 2.531 24 M HA 0.749 5.233 4.480 0.006 0.000 0.286 24 M C -0.509 175.925 176.300 0.223 0.000 1.232 24 M CA -0.497 54.894 55.300 0.150 0.000 0.877 24 M CB 2.537 35.204 32.600 0.111 0.000 1.726 24 M HN 1.228 nan 8.290 nan 0.000 0.463 25 A N 1.317 124.261 122.820 0.206 0.000 2.549 25 A HA 1.036 5.360 4.320 0.006 0.000 0.297 25 A C -1.688 175.913 177.584 0.027 0.000 1.061 25 A CA -0.497 51.588 52.037 0.081 0.000 0.690 25 A CB 1.847 20.839 19.000 -0.012 0.000 1.287 25 A HN 1.138 nan 8.150 nan 0.000 0.402 26 A N -0.061 122.766 122.820 0.011 0.000 2.594 26 A HA 0.732 5.055 4.320 0.006 0.000 0.291 26 A C 0.846 178.455 177.584 0.041 0.000 1.105 26 A CA 0.274 52.322 52.037 0.019 0.000 0.694 26 A CB 0.628 19.644 19.000 0.027 0.000 1.291 26 A HN 1.954 nan 8.150 nan 0.000 0.410 27 S N -0.382 115.354 115.700 0.059 0.000 2.406 27 S HA 0.031 4.505 4.470 0.006 0.000 0.228 27 S C 0.350 175.048 174.600 0.163 0.000 1.020 27 S CA 1.450 59.728 58.200 0.129 0.000 0.965 27 S CB -0.250 62.998 63.200 0.080 0.000 0.798 27 S HN 0.852 nan 8.310 nan 0.000 0.488 28 D N -0.331 120.114 120.400 0.075 0.000 2.498 28 D HA 0.449 5.092 4.640 0.006 0.000 0.247 28 D C 0.843 177.168 176.300 0.042 0.000 1.070 28 D CA -0.823 53.196 54.000 0.032 0.000 0.842 28 D CB 0.931 41.733 40.800 0.002 0.000 1.361 28 D HN 0.063 nan 8.370 nan 0.000 0.484 29 I N 1.840 122.432 120.570 0.037 0.000 2.151 29 I HA -0.303 3.870 4.170 0.006 0.000 0.243 29 I C 2.128 178.259 176.117 0.024 0.000 1.080 29 I CA 1.636 62.957 61.300 0.035 0.000 1.339 29 I CB -0.346 37.669 38.000 0.026 0.000 1.039 29 I HN 0.503 nan 8.210 nan 0.000 0.409 30 S N 0.877 116.586 115.700 0.015 0.000 2.500 30 S HA -0.084 4.390 4.470 0.006 0.000 0.239 30 S C 1.835 176.448 174.600 0.021 0.000 0.989 30 S CA 0.771 58.981 58.200 0.016 0.000 0.951 30 S CB -0.723 62.483 63.200 0.011 0.000 0.759 30 S HN 0.441 nan 8.310 nan 0.000 0.523 31 L N -0.212 121.024 121.223 0.022 0.000 2.217 31 L HA 0.180 4.523 4.340 0.006 0.000 0.211 31 L C 1.976 178.859 176.870 0.023 0.000 1.107 31 L CA 0.978 55.832 54.840 0.023 0.000 0.783 31 L CB -0.244 41.829 42.059 0.024 0.000 0.919 31 L HN 0.362 nan 8.230 nan 0.000 0.442 32 L N -1.252 119.986 121.223 0.026 0.000 3.039 32 L HA 0.049 4.393 4.340 0.006 0.000 0.269 32 L C 1.730 178.621 176.870 0.035 0.000 1.169 32 L CA -0.157 54.700 54.840 0.028 0.000 0.986 32 L CB 0.081 42.159 42.059 0.031 0.000 1.377 32 L HN 0.208 nan 8.230 nan 0.000 0.575 33 D N 1.869 122.286 120.400 0.029 0.000 2.075 33 D HA -0.111 4.532 4.640 0.006 0.000 0.196 33 D C 1.121 177.436 176.300 0.025 0.000 0.985 33 D CA 0.984 54.999 54.000 0.025 0.000 0.834 33 D CB -0.288 40.523 40.800 0.019 0.000 0.987 33 D HN 0.091 nan 8.370 nan 0.000 0.452 34 A N 0.097 122.933 122.820 0.027 0.000 2.406 34 A HA 0.080 4.403 4.320 0.006 0.000 0.243 34 A C 1.325 178.922 177.584 0.022 0.000 1.082 34 A CA 0.131 52.181 52.037 0.022 0.000 0.786 34 A CB 0.207 19.230 19.000 0.038 0.000 1.029 34 A HN 0.337 nan 8.150 nan 0.000 0.495 35 Q N 0.430 120.210 119.800 -0.034 0.000 2.181 35 Q HA -0.160 4.184 4.340 0.006 0.000 0.205 35 Q C 1.534 177.560 176.000 0.043 0.000 0.980 35 Q CA 1.877 57.615 55.803 -0.108 0.000 0.862 35 Q CB -0.083 28.388 28.738 -0.444 0.000 0.905 35 Q HN 0.934 nan 8.270 nan 0.000 0.429 36 S N -1.126 114.652 115.700 0.129 0.000 2.573 36 S HA 0.476 4.950 4.470 0.006 0.000 0.244 36 S C 0.182 174.864 174.600 0.137 0.000 0.984 36 S CA -0.218 58.127 58.200 0.243 0.000 1.001 36 S CB 0.586 63.984 63.200 0.331 0.000 0.788 36 S HN 0.369 nan 8.310 nan 0.000 0.456 37 A N 3.031 125.905 122.820 0.090 0.000 2.483 37 A HA 0.455 4.778 4.320 0.006 0.000 0.238 37 A C -0.559 177.056 177.584 0.051 0.000 1.070 37 A CA -1.133 50.939 52.037 0.059 0.000 0.770 37 A CB -0.026 18.999 19.000 0.042 0.000 1.008 37 A HN 0.394 nan 8.150 nan 0.000 0.497 38 P HA -0.157 nan 4.420 nan 0.000 0.216 38 P C 0.814 178.126 177.300 0.020 0.000 1.157 38 P CA 1.206 64.325 63.100 0.033 0.000 0.880 38 P CB 0.048 31.765 31.700 0.029 0.000 0.791 39 L N -2.021 119.208 121.223 0.011 0.000 2.667 39 L HA 0.203 4.546 4.340 0.006 0.000 0.232 39 L C 1.142 177.980 176.870 -0.053 0.000 1.138 39 L CA -0.245 54.593 54.840 -0.004 0.000 0.921 39 L CB -1.331 40.735 42.059 0.013 0.000 1.180 39 L HN -0.109 nan 8.230 nan 0.000 0.487 40 R N 1.816 122.273 120.500 -0.071 0.000 2.878 40 R HA 0.252 4.595 4.340 0.006 0.000 0.239 40 R C -0.605 175.470 176.300 -0.375 0.000 1.515 40 R CA 0.107 56.090 56.100 -0.196 0.000 1.210 40 R CB -0.421 29.833 30.300 -0.076 0.000 1.209 40 R HN 0.081 nan 8.270 nan 0.000 0.610 41 V N 0.689 120.350 119.914 -0.422 0.000 2.680 41 V HA 0.587 4.710 4.120 0.006 0.000 0.309 41 V C -1.109 174.671 176.094 -0.524 0.000 1.052 41 V CA -1.150 60.938 62.300 -0.353 0.000 0.908 41 V CB 1.595 33.364 31.823 -0.091 0.000 1.001 41 V HN 0.368 nan 8.190 nan 0.000 0.431 42 Y N 2.377 122.609 120.300 -0.114 0.000 2.328 42 Y HA 0.661 5.213 4.550 0.003 0.000 0.333 42 Y C 0.256 176.109 175.900 -0.078 0.000 0.958 42 Y CA -0.955 57.016 58.100 -0.214 0.000 1.167 42 Y CB 1.892 40.069 38.460 -0.472 0.000 1.151 42 Y HN 0.571 nan 8.280 nan 0.000 0.470 43 V N 4.356 124.331 119.914 0.102 0.000 2.614 43 V HA 0.086 4.210 4.120 0.006 0.000 0.291 43 V C 0.561 176.696 176.094 0.067 0.000 1.049 43 V CA -0.017 62.331 62.300 0.080 0.000 1.038 43 V CB 1.318 33.195 31.823 0.091 0.000 0.980 43 V HN 0.857 nan 8.190 nan 0.000 0.481 44 E N 2.606 122.823 120.200 0.028 0.000 2.207 44 E HA 0.204 4.558 4.350 0.006 0.000 0.197 44 E C 0.451 177.051 176.600 0.001 0.000 0.914 44 E CA 0.234 56.619 56.400 -0.025 0.000 0.914 44 E CB 0.997 30.682 29.700 -0.025 0.000 0.893 44 E HN 0.793 nan 8.360 nan 0.000 0.479 45 E N 0.344 120.569 120.200 0.043 0.000 2.372 45 E HA 0.338 4.691 4.350 0.006 0.000 0.279 45 E C -1.522 175.135 176.600 0.095 0.000 0.946 45 E CA -0.290 56.159 56.400 0.081 0.000 0.769 45 E CB 1.611 31.318 29.700 0.013 0.000 1.230 45 E HN -0.063 nan 8.360 nan 0.000 0.442 46 L N 3.686 125.021 121.223 0.187 0.000 2.287 46 L HA 0.488 4.831 4.340 0.006 0.000 0.287 46 L C -0.572 176.329 176.870 0.051 0.000 1.022 46 L CA -0.665 54.226 54.840 0.085 0.000 0.814 46 L CB 1.318 43.445 42.059 0.113 0.000 1.217 46 L HN 0.403 nan 8.230 nan 0.000 0.420 47 K N 4.654 125.047 120.400 -0.011 0.000 2.530 47 K HA 0.346 4.670 4.320 0.006 0.000 0.230 47 K C -2.592 173.988 176.600 -0.033 0.000 1.002 47 K CA -1.714 54.566 56.287 -0.012 0.000 1.014 47 K CB 1.002 33.493 32.500 -0.016 0.000 1.286 47 K HN 0.226 nan 8.250 nan 0.000 0.480 48 P HA -0.065 nan 4.420 nan 0.000 0.267 48 P C 0.106 177.406 177.300 -0.001 0.000 1.209 48 P CA -0.043 63.044 63.100 -0.021 0.000 0.763 48 P CB 0.704 32.407 31.700 0.006 0.000 0.816 49 T N 1.318 115.875 114.554 0.004 0.000 2.868 49 T HA 0.218 4.571 4.350 0.006 0.000 0.292 49 T C -1.413 173.299 174.700 0.020 0.000 1.028 49 T CA -1.627 60.479 62.100 0.010 0.000 1.059 49 T CB 0.113 68.988 68.868 0.011 0.000 0.991 49 T HN 0.219 nan 8.240 nan 0.000 0.531 50 P HA -0.096 nan 4.420 nan 0.000 0.220 50 P C 1.046 178.359 177.300 0.022 0.000 1.148 50 P CA 0.960 64.070 63.100 0.015 0.000 0.803 50 P CB 0.019 31.724 31.700 0.009 0.000 0.782 51 E N -0.292 119.923 120.200 0.025 0.000 2.463 51 E HA 0.088 4.441 4.350 0.006 0.000 0.191 51 E C 1.209 177.837 176.600 0.048 0.000 1.083 51 E CA 0.583 57.001 56.400 0.030 0.000 0.872 51 E CB -1.245 28.469 29.700 0.024 0.000 0.966 51 E HN 0.265 nan 8.360 nan 0.000 0.491 52 G N 1.156 109.995 108.800 0.064 0.000 2.159 52 G HA2 -0.239 3.724 3.960 0.006 0.000 0.256 52 G HA3 -0.239 3.724 3.960 0.006 0.000 0.256 52 G C -0.187 174.827 174.900 0.190 0.000 0.977 52 G CA 0.267 45.434 45.100 0.113 0.000 0.652 52 G HN 0.372 nan 8.290 nan 0.000 0.531 53 D N -0.681 119.799 120.400 0.134 0.000 2.371 53 D HA 0.496 5.140 4.640 0.006 0.000 0.242 53 D C 0.353 176.677 176.300 0.039 0.000 1.218 53 D CA 0.009 54.096 54.000 0.146 0.000 0.945 53 D CB 1.204 42.051 40.800 0.078 0.000 1.137 53 D HN 0.230 nan 8.370 nan 0.000 0.464 54 L N 0.990 122.161 121.223 -0.086 0.000 2.377 54 L HA 0.235 4.578 4.340 0.006 0.000 0.270 54 L C -0.472 176.284 176.870 -0.190 0.000 0.991 54 L CA -0.323 54.354 54.840 -0.272 0.000 0.851 54 L CB 1.125 42.743 42.059 -0.735 0.000 1.218 54 L HN 0.193 nan 8.230 nan 0.000 0.420 55 E N 5.123 125.249 120.200 -0.123 0.000 2.289 55 E HA 0.401 4.754 4.350 0.006 0.000 0.278 55 E C -0.955 175.579 176.600 -0.110 0.000 1.032 55 E CA -0.197 56.147 56.400 -0.093 0.000 0.854 55 E CB 1.390 31.058 29.700 -0.054 0.000 1.046 55 E HN 0.507 nan 8.360 nan 0.000 0.409 56 I N 4.375 124.880 120.570 -0.108 0.000 2.389 56 I HA 0.231 4.404 4.170 0.006 0.000 0.288 56 I C -0.440 175.638 176.117 -0.066 0.000 0.999 56 I CA -0.494 60.738 61.300 -0.112 0.000 1.129 56 I CB 1.057 38.956 38.000 -0.168 0.000 1.288 56 I HN 0.259 nan 8.210 nan 0.000 0.444 57 L N 7.408 128.604 121.223 -0.045 0.000 2.276 57 L HA 0.587 4.931 4.340 0.006 0.000 0.286 57 L C -0.333 176.527 176.870 -0.016 0.000 1.061 57 L CA -0.603 54.221 54.840 -0.026 0.000 0.807 57 L CB 0.902 42.950 42.059 -0.019 0.000 1.177 57 L HN 0.454 nan 8.230 nan 0.000 0.429 58 L N 1.401 122.620 121.223 -0.006 0.000 2.502 58 L HA 0.599 4.942 4.340 0.006 0.000 0.253 58 L C -1.334 175.558 176.870 0.037 0.000 1.070 58 L CA -0.927 53.923 54.840 0.017 0.000 0.871 58 L CB 1.914 43.981 42.059 0.013 0.000 1.487 58 L HN 0.578 nan 8.230 nan 0.000 0.408 59 Q N 0.792 120.643 119.800 0.085 0.000 2.274 59 Q HA 0.666 5.010 4.340 0.006 0.000 0.260 59 Q C -1.025 175.102 176.000 0.212 0.000 0.974 59 Q CA -0.584 55.292 55.803 0.121 0.000 0.876 59 Q CB 2.901 31.702 28.738 0.105 0.000 1.297 59 Q HN 0.450 nan 8.270 nan 0.000 0.446 60 K N 1.421 121.925 120.400 0.172 0.000 2.498 60 K HA 0.233 4.556 4.320 0.006 0.000 0.254 60 K C -1.633 175.104 176.600 0.227 0.000 0.933 60 K CA -0.659 55.753 56.287 0.209 0.000 0.806 60 K CB 1.793 34.356 32.500 0.104 0.000 1.301 60 K HN 0.682 nan 8.250 nan 0.000 0.432 61 W N 4.773 126.144 121.300 0.118 0.000 2.388 61 W HA 0.099 4.761 4.660 0.004 0.000 0.308 61 W C 0.045 176.595 176.519 0.052 0.000 1.263 61 W CA 0.636 58.029 57.345 0.079 0.000 1.286 61 W CB 1.037 30.556 29.460 0.100 0.000 1.294 61 W HN 0.894 nan 8.180 nan 0.000 0.493 62 E N 2.398 122.452 120.200 -0.244 0.000 2.717 62 E HA -0.087 4.267 4.350 0.006 0.000 0.204 62 E C 0.856 177.356 176.600 -0.167 0.000 0.911 62 E CA 0.061 56.391 56.400 -0.118 0.000 1.370 62 E CB 0.440 30.098 29.700 -0.069 0.000 1.315 62 E HN 0.366 nan 8.360 nan 0.000 0.643 63 N N 0.258 118.781 118.700 -0.295 0.000 2.031 63 N HA 0.040 4.783 4.740 0.006 0.000 0.226 63 N C 1.041 176.430 175.510 -0.200 0.000 1.175 63 N CA 0.968 53.895 53.050 -0.205 0.000 0.987 63 N CB -0.518 37.850 38.487 -0.199 0.000 1.230 63 N HN 0.071 nan 8.380 nan 0.000 0.452 64 G N -0.440 108.233 108.800 -0.211 0.000 4.291 64 G HA2 0.347 4.311 3.960 0.006 0.000 0.304 64 G HA3 0.347 4.311 3.960 0.006 0.000 0.304 64 G C -0.678 173.892 174.900 -0.550 0.000 1.264 64 G CA -0.279 44.756 45.100 -0.108 0.000 1.039 64 G HN 0.525 nan 8.290 nan 0.000 0.578 65 E N -2.087 117.399 120.200 -1.190 0.000 2.445 65 E HA 0.353 4.707 4.350 0.006 0.000 0.279 65 E C -1.425 174.381 176.600 -1.323 0.000 1.018 65 E CA -1.072 54.558 56.400 -1.284 0.000 0.816 65 E CB 0.986 30.373 29.700 -0.522 0.000 1.356 65 E HN -0.049 nan 8.360 nan 0.000 0.462 66 c N 2.220 120.378 118.600 -0.736 0.000 2.192 66 c HA 0.720 5.293 4.570 0.006 0.000 0.337 66 c C 0.389 174.385 174.090 -0.156 0.000 1.103 66 c CA -0.003 56.186 56.329 -0.234 0.000 1.581 66 c CB -1.839 40.694 42.510 0.038 0.000 2.070 66 c HN 0.589 nan 8.230 nan 0.000 0.485 67 A N 4.935 127.672 122.820 -0.138 0.000 2.316 67 A HA 0.552 4.875 4.320 0.006 0.000 0.284 67 A C -0.184 177.383 177.584 -0.029 0.000 1.115 67 A CA -0.198 51.786 52.037 -0.088 0.000 0.812 67 A CB 0.458 19.402 19.000 -0.093 0.000 1.064 67 A HN 0.887 nan 8.150 nan 0.000 0.489 68 Q N 1.034 120.817 119.800 -0.029 0.000 2.259 68 Q HA 0.455 4.798 4.340 0.006 0.000 0.246 68 Q C -0.759 175.234 176.000 -0.012 0.000 0.920 68 Q CA 0.193 55.988 55.803 -0.013 0.000 0.895 68 Q CB 0.737 29.464 28.738 -0.019 0.000 1.220 68 Q HN 0.581 nan 8.270 nan 0.000 0.439 69 K N 2.804 123.201 120.400 -0.005 0.000 2.435 69 K HA 0.426 4.749 4.320 0.006 0.000 0.251 69 K C -1.331 175.260 176.600 -0.014 0.000 0.954 69 K CA -0.874 55.408 56.287 -0.009 0.000 0.820 69 K CB 2.139 34.637 32.500 -0.003 0.000 1.292 69 K HN 0.523 nan 8.250 nan 0.000 0.436 70 K N 2.704 123.094 120.400 -0.018 0.000 2.450 70 K HA 0.352 4.675 4.320 0.006 0.000 0.257 70 K C -0.903 175.681 176.600 -0.026 0.000 0.953 70 K CA -0.581 55.692 56.287 -0.024 0.000 0.844 70 K CB 0.738 33.225 32.500 -0.022 0.000 1.103 70 K HN 0.356 nan 8.250 nan 0.000 0.429 71 I N 5.256 125.804 120.570 -0.037 0.000 2.377 71 I HA 0.335 4.508 4.170 0.006 0.000 0.293 71 I C -0.258 175.829 176.117 -0.051 0.000 0.987 71 I CA -1.146 60.130 61.300 -0.040 0.000 1.185 71 I CB 1.247 39.217 38.000 -0.050 0.000 1.341 71 I HN 0.660 nan 8.210 nan 0.000 0.455 72 I N 5.948 126.497 120.570 -0.035 0.000 2.339 72 I HA 0.617 4.791 4.170 0.006 0.000 0.290 72 I C -0.117 175.988 176.117 -0.021 0.000 0.994 72 I CA -0.106 61.174 61.300 -0.034 0.000 1.191 72 I CB 1.245 39.235 38.000 -0.016 0.000 1.343 72 I HN 0.623 nan 8.210 nan 0.000 0.458 73 A N 7.197 129.992 122.820 -0.042 0.000 2.253 73 A HA 0.512 4.836 4.320 0.006 0.000 0.316 73 A C -0.252 177.409 177.584 0.128 0.000 1.327 73 A CA -0.587 51.459 52.037 0.015 0.000 0.917 73 A CB 0.056 19.008 19.000 -0.081 0.000 1.162 73 A HN 0.751 nan 8.150 nan 0.000 0.535 74 E N 2.484 122.775 120.200 0.152 0.000 2.338 74 E HA 0.177 4.530 4.350 0.006 0.000 0.272 74 E C -0.106 176.636 176.600 0.237 0.000 1.029 74 E CA -0.525 55.975 56.400 0.168 0.000 0.872 74 E CB 0.993 30.743 29.700 0.083 0.000 1.015 74 E HN 0.740 nan 8.360 nan 0.000 0.417 75 K N 1.187 121.720 120.400 0.221 0.000 2.494 75 K HA 0.044 4.367 4.320 0.006 0.000 0.273 75 K C 0.109 176.640 176.600 -0.115 0.000 0.970 75 K CA 0.045 56.318 56.287 -0.023 0.000 0.963 75 K CB 0.313 32.818 32.500 0.009 0.000 0.913 75 K HN 0.550 nan 8.250 nan 0.000 0.502 76 T N -0.952 113.452 114.554 -0.250 0.000 2.762 76 T HA 0.291 4.644 4.350 0.006 0.000 0.272 76 T C 0.665 175.276 174.700 -0.148 0.000 0.982 76 T CA -0.949 61.056 62.100 -0.158 0.000 1.013 76 T CB 1.061 69.836 68.868 -0.155 0.000 1.309 76 T HN 0.553 nan 8.240 nan 0.000 0.572 77 K N -0.432 119.908 120.400 -0.101 0.000 2.362 77 K HA 0.277 4.600 4.320 0.006 0.000 0.200 77 K C 0.157 176.700 176.600 -0.095 0.000 1.046 77 K CA 0.609 56.848 56.287 -0.080 0.000 0.952 77 K CB -0.544 31.925 32.500 -0.052 0.000 0.753 77 K HN 0.510 nan 8.250 nan 0.000 0.466 78 I N 1.282 121.774 120.570 -0.130 0.000 2.304 78 I HA 0.123 4.297 4.170 0.006 0.000 0.291 78 I C -1.790 174.206 176.117 -0.201 0.000 1.018 78 I CA -2.247 58.978 61.300 -0.125 0.000 1.260 78 I CB 1.612 39.552 38.000 -0.100 0.000 1.390 78 I HN -0.141 nan 8.210 nan 0.000 0.475 79 P HA -0.196 nan 4.420 nan 0.000 0.218 79 P C 1.036 178.247 177.300 -0.147 0.000 1.146 79 P CA 0.976 63.994 63.100 -0.135 0.000 0.813 79 P CB 0.296 31.981 31.700 -0.025 0.000 0.778 80 A N -1.715 121.050 122.820 -0.092 0.000 2.275 80 A HA 0.228 4.552 4.320 0.006 0.000 0.212 80 A C 0.524 178.107 177.584 -0.001 0.000 1.201 80 A CA 0.309 52.361 52.037 0.024 0.000 0.843 80 A CB 0.010 19.045 19.000 0.057 0.000 0.873 80 A HN 0.031 nan 8.150 nan 0.000 0.492 81 V N 0.235 119.982 119.914 -0.278 0.000 2.588 81 V HA 0.607 4.731 4.120 0.006 0.000 0.304 81 V C -1.180 174.627 176.094 -0.478 0.000 1.042 81 V CA -0.530 61.664 62.300 -0.176 0.000 0.877 81 V CB 1.405 33.167 31.823 -0.101 0.000 0.996 81 V HN 0.318 nan 8.190 nan 0.000 0.425 82 F N 2.343 122.291 119.950 -0.003 0.000 2.593 82 F HA 0.659 5.189 4.527 0.005 0.000 0.320 82 F C 0.038 175.835 175.800 -0.007 0.000 1.060 82 F CA -0.934 57.059 58.000 -0.011 0.000 0.940 82 F CB 2.096 41.078 39.000 -0.030 0.000 1.268 82 F HN 0.205 nan 8.300 nan 0.000 0.475 83 K N 1.993 122.494 120.400 0.168 0.000 2.376 83 K HA 0.633 4.957 4.320 0.006 0.000 0.257 83 K C -1.440 175.210 176.600 0.082 0.000 0.939 83 K CA -0.480 55.862 56.287 0.093 0.000 0.809 83 K CB 1.465 33.995 32.500 0.051 0.000 1.121 83 K HN 0.586 nan 8.250 nan 0.000 0.425 84 I N 4.746 125.352 120.570 0.060 0.000 2.315 84 I HA 0.045 4.218 4.170 0.006 0.000 0.291 84 I C 0.119 176.253 176.117 0.029 0.000 1.006 84 I CA -0.703 60.619 61.300 0.037 0.000 1.265 84 I CB 1.098 39.113 38.000 0.025 0.000 1.387 84 I HN 0.597 nan 8.210 nan 0.000 0.475 85 D N 7.273 127.687 120.400 0.023 0.000 2.520 85 D HA 0.268 4.911 4.640 0.006 0.000 0.243 85 D C -0.178 176.131 176.300 0.014 0.000 1.160 85 D CA 0.064 54.074 54.000 0.017 0.000 0.877 85 D CB 1.176 41.985 40.800 0.014 0.000 1.150 85 D HN 0.568 nan 8.370 nan 0.000 0.494 86 A N 2.021 124.850 122.820 0.014 0.000 2.493 86 A HA 0.352 4.676 4.320 0.006 0.000 0.300 86 A C 0.980 178.570 177.584 0.011 0.000 1.152 86 A CA -0.871 51.174 52.037 0.012 0.000 0.643 86 A CB 0.113 19.122 19.000 0.015 0.000 1.316 86 A HN 0.490 nan 8.150 nan 0.000 0.469 87 L N -0.704 120.525 121.223 0.010 0.000 2.549 87 L HA 0.126 4.469 4.340 0.006 0.000 0.230 87 L C 0.308 177.184 176.870 0.010 0.000 1.162 87 L CA 1.092 55.937 54.840 0.009 0.000 0.834 87 L CB -1.221 40.843 42.059 0.009 0.000 0.947 87 L HN 0.561 nan 8.230 nan 0.000 0.452 88 N N -0.602 118.106 118.700 0.012 0.000 2.396 88 N HA 0.242 4.985 4.740 0.006 0.000 0.275 88 N C -1.395 174.125 175.510 0.016 0.000 1.218 88 N CA -0.743 52.315 53.050 0.013 0.000 0.812 88 N CB 1.678 40.174 38.487 0.014 0.000 1.592 88 N HN 0.036 nan 8.380 nan 0.000 0.480 89 E N 1.221 121.431 120.200 0.016 0.000 2.223 89 E HA 0.055 4.408 4.350 0.006 0.000 0.282 89 E C -0.908 175.706 176.600 0.025 0.000 1.046 89 E CA -0.179 56.233 56.400 0.020 0.000 0.857 89 E CB 0.496 30.206 29.700 0.016 0.000 1.055 89 E HN 0.558 nan 8.360 nan 0.000 0.409 90 N N 3.723 122.441 118.700 0.031 0.000 2.260 90 N HA 0.232 4.975 4.740 0.006 0.000 0.293 90 N C -1.405 174.136 175.510 0.052 0.000 1.058 90 N CA -0.633 52.441 53.050 0.040 0.000 0.824 90 N CB 1.655 40.166 38.487 0.040 0.000 1.551 90 N HN 0.247 nan 8.380 nan 0.000 0.475 91 K N 1.245 121.683 120.400 0.063 0.000 2.208 91 K HA 0.523 4.846 4.320 0.006 0.000 0.247 91 K C -0.673 175.996 176.600 0.115 0.000 0.953 91 K CA -0.990 55.347 56.287 0.084 0.000 0.837 91 K CB 2.510 35.052 32.500 0.070 0.000 1.131 91 K HN 0.243 nan 8.250 nan 0.000 0.431 92 V N 3.228 123.232 119.914 0.149 0.000 2.370 92 V HA 0.298 4.421 4.120 0.006 0.000 0.283 92 V C -0.767 175.465 176.094 0.230 0.000 1.023 92 V CA -0.898 61.510 62.300 0.179 0.000 0.857 92 V CB 0.865 32.740 31.823 0.087 0.000 0.985 92 V HN 0.499 nan 8.190 nan 0.000 0.443 93 L N 5.682 127.038 121.223 0.221 0.000 2.341 93 L HA 0.580 4.924 4.340 0.006 0.000 0.278 93 L C -0.180 176.821 176.870 0.219 0.000 1.005 93 L CA -0.454 54.502 54.840 0.193 0.000 0.818 93 L CB 1.827 43.962 42.059 0.127 0.000 1.259 93 L HN 0.328 nan 8.230 nan 0.000 0.418 94 V N 4.511 124.544 119.914 0.198 0.000 2.408 94 V HA 0.204 4.327 4.120 0.006 0.000 0.267 94 V C 1.134 177.295 176.094 0.111 0.000 1.047 94 V CA -0.195 62.197 62.300 0.153 0.000 0.937 94 V CB 1.019 32.919 31.823 0.128 0.000 0.999 94 V HN 0.690 nan 8.190 nan 0.000 0.472 95 L N 2.210 123.498 121.223 0.109 0.000 2.253 95 L HA 0.413 4.756 4.340 0.006 0.000 0.205 95 L C 0.421 177.337 176.870 0.077 0.000 1.078 95 L CA 0.638 55.531 54.840 0.089 0.000 0.805 95 L CB 0.133 42.249 42.059 0.095 0.000 0.963 95 L HN 0.665 nan 8.230 nan 0.000 0.459 96 D N -1.401 119.042 120.400 0.072 0.000 2.745 96 D HA 0.370 5.013 4.640 0.006 0.000 0.221 96 D C -1.174 175.078 176.300 -0.080 0.000 1.237 96 D CA -0.046 53.990 54.000 0.060 0.000 0.781 96 D CB 2.082 42.999 40.800 0.195 0.000 1.575 96 D HN -0.117 nan 8.370 nan 0.000 0.482 97 T N 0.732 115.095 114.554 -0.317 0.000 2.830 97 T HA 0.431 4.785 4.350 0.006 0.000 0.322 97 T C -1.311 172.902 174.700 -0.812 0.000 1.501 97 T CA -0.434 61.212 62.100 -0.758 0.000 1.036 97 T CB 1.162 69.640 68.868 -0.649 0.000 1.379 97 T HN 0.395 nan 8.240 nan 0.000 0.493 98 D N 1.175 121.051 120.400 -0.874 0.000 2.479 98 D HA 0.149 4.792 4.640 0.006 0.000 0.218 98 D C 0.728 176.947 176.300 -0.134 0.000 1.177 98 D CA -0.134 53.632 54.000 -0.389 0.000 0.830 98 D CB -0.420 40.312 40.800 -0.113 0.000 1.014 98 D HN 0.684 nan 8.370 nan 0.000 0.503 99 Y N 0.327 120.629 120.300 0.003 0.000 3.049 99 Y HA -0.401 4.151 4.550 0.005 0.000 0.478 99 Y C 1.829 177.794 175.900 0.107 0.000 1.177 99 Y CA 1.832 60.016 58.100 0.140 0.000 2.663 99 Y CB -1.442 37.066 38.460 0.079 0.000 0.854 99 Y HN 0.354 nan 8.280 nan 0.000 0.525 100 K N 1.025 121.533 120.400 0.180 0.000 2.354 100 K HA 0.212 4.536 4.320 0.006 0.000 0.194 100 K C 1.052 177.684 176.600 0.054 0.000 1.038 100 K CA 1.176 57.509 56.287 0.077 0.000 1.052 100 K CB 0.568 33.119 32.500 0.085 0.000 0.861 100 K HN 0.532 nan 8.250 nan 0.000 0.535 101 K N -0.489 119.989 120.400 0.130 0.000 2.606 101 K HA 0.127 4.450 4.320 0.006 0.000 0.199 101 K C -0.223 176.609 176.600 0.387 0.000 1.403 101 K CA 0.059 56.469 56.287 0.205 0.000 1.011 101 K CB 0.665 33.311 32.500 0.243 0.000 1.623 101 K HN 0.128 nan 8.250 nan 0.000 0.512 102 Y N -0.245 120.240 120.300 0.308 0.000 2.581 102 Y HA 0.751 5.304 4.550 0.005 0.000 0.345 102 Y C -1.540 174.474 175.900 0.189 0.000 1.036 102 Y CA -1.460 56.826 58.100 0.310 0.000 1.042 102 Y CB 1.484 40.028 38.460 0.140 0.000 1.289 102 Y HN -0.096 nan 8.280 nan 0.000 0.471 103 L N 3.707 124.933 121.223 0.005 0.000 2.464 103 L HA 0.634 4.978 4.340 0.006 0.000 0.266 103 L C -2.040 174.836 176.870 0.011 0.000 0.965 103 L CA -0.726 53.956 54.840 -0.262 0.000 0.833 103 L CB 1.935 43.522 42.059 -0.787 0.000 1.296 103 L HN 0.816 nan 8.230 nan 0.000 0.405 104 L N 5.401 126.689 121.223 0.108 0.000 2.313 104 L HA 0.639 4.982 4.340 0.006 0.000 0.283 104 L C -0.807 176.161 176.870 0.163 0.000 1.013 104 L CA -0.591 54.336 54.840 0.145 0.000 0.816 104 L CB 1.365 43.571 42.059 0.245 0.000 1.236 104 L HN 0.565 nan 8.230 nan 0.000 0.419 105 F N 1.129 121.092 119.950 0.020 0.000 2.643 105 F HA 0.864 5.391 4.527 0.000 0.000 0.314 105 F C -0.949 174.888 175.800 0.061 0.000 1.096 105 F CA -1.081 56.926 58.000 0.012 0.000 0.953 105 F CB 1.309 40.271 39.000 -0.063 0.000 1.345 105 F HN 0.351 nan 8.300 nan 0.000 0.468 106 c N 2.129 120.842 118.600 0.187 0.000 2.889 106 c HA 0.818 5.392 4.570 0.006 0.000 0.307 106 c C -0.643 173.605 174.090 0.263 0.000 1.251 106 c CA -0.872 55.506 56.329 0.081 0.000 1.593 106 c CB 1.863 44.404 42.510 0.052 0.000 2.104 106 c HN 0.886 nan 8.230 nan 0.000 0.476 107 M N 2.397 122.103 119.600 0.176 0.000 2.326 107 M HA 0.502 4.985 4.480 0.006 0.000 0.306 107 M C -0.756 175.601 176.300 0.095 0.000 1.054 107 M CA -0.071 55.332 55.300 0.172 0.000 0.922 107 M CB 1.760 34.474 32.600 0.190 0.000 1.632 107 M HN 0.838 nan 8.290 nan 0.000 0.436 108 E N 2.077 122.325 120.200 0.081 0.000 2.314 108 E HA 0.366 4.719 4.350 0.006 0.000 0.272 108 E C -1.357 175.270 176.600 0.046 0.000 0.884 108 E CA -1.093 55.340 56.400 0.054 0.000 0.753 108 E CB 1.487 31.214 29.700 0.045 0.000 1.213 108 E HN 0.781 nan 8.360 nan 0.000 0.432 109 N N 1.692 120.414 118.700 0.036 0.000 2.399 109 N HA 0.048 4.792 4.740 0.006 0.000 0.259 109 N C -0.727 174.798 175.510 0.025 0.000 1.160 109 N CA -0.591 52.477 53.050 0.030 0.000 0.946 109 N CB 0.569 39.071 38.487 0.024 0.000 1.156 109 N HN 0.431 nan 8.380 nan 0.000 0.489 110 S N 1.473 117.188 115.700 0.025 0.000 2.416 110 S HA 0.569 5.043 4.470 0.006 0.000 0.287 110 S C 0.059 174.669 174.600 0.016 0.000 1.139 110 S CA -0.844 57.368 58.200 0.020 0.000 1.058 110 S CB 1.288 64.500 63.200 0.021 0.000 0.967 110 S HN 0.799 nan 8.310 nan 0.000 0.495 111 A N 3.176 126.004 122.820 0.013 0.000 3.423 111 A HA 0.877 5.200 4.320 0.006 0.000 0.226 111 A C 0.170 177.760 177.584 0.010 0.000 1.055 111 A CA -0.480 51.564 52.037 0.012 0.000 0.786 111 A CB 0.394 19.400 19.000 0.009 0.000 1.400 111 A HN 0.693 nan 8.150 nan 0.000 0.673 112 E N -2.482 117.723 120.200 0.008 0.000 2.701 112 E HA 0.177 4.530 4.350 0.006 0.000 0.201 112 E C -1.836 174.768 176.600 0.006 0.000 0.961 112 E CA 0.303 56.707 56.400 0.007 0.000 1.659 112 E CB -1.115 28.589 29.700 0.006 0.000 1.970 112 E HN 0.286 nan 8.360 nan 0.000 1.021 113 P HA -0.256 nan 4.420 nan 0.000 0.219 113 P C 0.412 177.714 177.300 0.004 0.000 1.158 113 P CA 2.174 65.276 63.100 0.004 0.000 0.895 113 P CB -0.136 31.566 31.700 0.002 0.000 0.792 114 E N 0.774 120.977 120.200 0.006 0.000 2.371 114 E HA 0.079 4.432 4.350 0.006 0.000 0.257 114 E C 0.024 176.629 176.600 0.008 0.000 1.134 114 E CA -0.255 56.150 56.400 0.008 0.000 0.919 114 E CB 0.691 30.397 29.700 0.010 0.000 1.025 114 E HN 0.294 nan 8.360 nan 0.000 0.438 115 Q N 0.563 120.369 119.800 0.010 0.000 2.943 115 Q HA 0.311 4.655 4.340 0.006 0.000 0.328 115 Q C -0.798 175.211 176.000 0.016 0.000 0.934 115 Q CA -1.016 54.793 55.803 0.011 0.000 0.782 115 Q CB 0.485 29.227 28.738 0.006 0.000 1.470 115 Q HN 0.477 nan 8.270 nan 0.000 0.503 116 S N -0.156 115.554 115.700 0.017 0.000 4.657 116 S HA -0.104 4.370 4.470 0.006 0.000 0.552 116 S C -0.757 173.859 174.600 0.026 0.000 0.907 116 S CA 0.897 59.110 58.200 0.021 0.000 1.210 116 S CB -0.797 62.415 63.200 0.020 0.000 2.295 116 S HN 0.548 nan 8.310 nan 0.000 0.323 117 L N 3.675 124.914 121.223 0.027 0.000 2.549 117 L HA 0.812 5.155 4.340 0.006 0.000 0.259 117 L C -0.947 175.934 176.870 0.018 0.000 0.934 117 L CA 0.076 54.930 54.840 0.025 0.000 0.865 117 L CB 1.607 43.676 42.059 0.018 0.000 1.352 117 L HN 0.705 nan 8.230 nan 0.000 0.410 118 A N 3.476 126.305 122.820 0.015 0.000 2.422 118 A HA 0.881 5.205 4.320 0.006 0.000 0.302 118 A C -1.217 176.336 177.584 -0.053 0.000 1.041 118 A CA -0.448 51.586 52.037 -0.005 0.000 0.708 118 A CB 1.408 20.412 19.000 0.006 0.000 1.257 118 A HN 0.808 nan 8.150 nan 0.000 0.414 119 c N 0.844 119.404 118.600 -0.066 0.000 2.707 119 c HA 0.829 5.402 4.570 0.006 0.000 0.313 119 c C -0.214 173.801 174.090 -0.125 0.000 1.209 119 c CA -0.558 55.688 56.329 -0.137 0.000 1.635 119 c CB 1.659 44.181 42.510 0.020 0.000 2.206 119 c HN 0.934 nan 8.230 nan 0.000 0.485 120 Q N -0.045 119.432 119.800 -0.539 0.000 2.451 120 Q HA 0.522 4.866 4.340 0.006 0.000 0.281 120 Q C -1.244 174.340 176.000 -0.692 0.000 1.099 120 Q CA -0.462 55.002 55.803 -0.566 0.000 0.806 120 Q CB 2.403 30.817 28.738 -0.540 0.000 1.419 120 Q HN 0.809 nan 8.270 nan 0.000 0.427 121 C N 3.089 121.790 119.300 -1.000 0.000 2.251 121 C HA 0.562 5.025 4.460 0.006 0.000 0.323 121 C C -0.542 174.330 174.990 -0.197 0.000 1.241 121 C CA -0.381 58.236 59.018 -0.668 0.000 1.601 121 C CB -1.024 26.175 27.740 -0.902 0.000 2.251 121 C HN 0.650 nan 8.230 nan 0.000 0.488 122 L N 7.038 128.253 121.223 -0.012 0.000 2.307 122 L HA 0.768 5.112 4.340 0.006 0.000 0.282 122 L C 0.115 177.211 176.870 0.378 0.000 1.051 122 L CA -0.344 54.598 54.840 0.171 0.000 0.804 122 L CB 1.579 43.609 42.059 -0.048 0.000 1.197 122 L HN 0.624 nan 8.230 nan 0.000 0.431 123 V N 0.154 120.390 119.914 0.537 0.000 3.040 123 V HA 0.538 4.661 4.120 0.006 0.000 0.312 123 V C 0.574 176.974 176.094 0.510 0.000 1.115 123 V CA -0.975 61.638 62.300 0.521 0.000 0.998 123 V CB 2.253 34.240 31.823 0.273 0.000 1.042 123 V HN 0.648 nan 8.190 nan 0.000 0.433 124 R N 0.178 120.805 120.500 0.211 0.000 2.189 124 R HA 0.211 4.554 4.340 0.006 0.000 0.218 124 R C 0.680 177.058 176.300 0.130 0.000 1.074 124 R CA 0.928 56.989 56.100 -0.065 0.000 0.991 124 R CB -0.137 30.032 30.300 -0.219 0.000 0.883 124 R HN 0.866 nan 8.270 nan 0.000 0.457 125 T N 0.681 115.261 114.554 0.045 0.000 2.903 125 T HA 0.321 4.674 4.350 0.006 0.000 0.299 125 T C -2.737 171.602 174.700 -0.601 0.000 1.093 125 T CA -1.952 60.029 62.100 -0.198 0.000 1.002 125 T CB 2.235 71.044 68.868 -0.097 0.000 1.127 125 T HN -0.117 nan 8.240 nan 0.000 0.488 126 P HA 0.282 nan 4.420 nan 0.000 0.225 126 P C -0.650 176.446 177.300 -0.340 0.000 1.768 126 P CA 0.096 62.709 63.100 -0.812 0.000 0.943 126 P CB -0.176 31.145 31.700 -0.631 0.000 1.936 127 E N -0.538 119.521 120.200 -0.235 0.000 2.367 127 E HA 0.347 4.700 4.350 0.006 0.000 0.273 127 E C -0.790 175.772 176.600 -0.063 0.000 0.903 127 E CA -1.260 55.070 56.400 -0.116 0.000 0.764 127 E CB 2.565 32.214 29.700 -0.085 0.000 1.252 127 E HN -0.161 nan 8.360 nan 0.000 0.446 128 V N 2.363 122.256 119.914 -0.035 0.000 2.372 128 V HA 0.048 4.171 4.120 0.006 0.000 0.261 128 V C -0.264 175.827 176.094 -0.005 0.000 1.055 128 V CA -0.125 62.168 62.300 -0.011 0.000 0.930 128 V CB 0.602 32.421 31.823 -0.007 0.000 1.031 128 V HN 0.553 nan 8.190 nan 0.000 0.479 129 D N 4.074 124.477 120.400 0.006 0.000 2.428 129 D HA 0.146 4.790 4.640 0.006 0.000 0.221 129 D C 0.829 177.126 176.300 -0.004 0.000 1.123 129 D CA -0.318 53.687 54.000 0.009 0.000 0.869 129 D CB 1.212 42.033 40.800 0.035 0.000 1.032 129 D HN 0.470 nan 8.370 nan 0.000 0.506 130 D N 2.892 123.288 120.400 -0.008 0.000 2.178 130 D HA -0.150 4.493 4.640 0.006 0.000 0.201 130 D C 1.276 177.560 176.300 -0.026 0.000 0.980 130 D CA 1.078 55.072 54.000 -0.011 0.000 0.842 130 D CB 0.443 41.237 40.800 -0.010 0.000 0.948 130 D HN 0.556 nan 8.370 nan 0.000 0.472 131 E N 0.840 121.016 120.200 -0.039 0.000 2.107 131 E HA -0.019 4.334 4.350 0.006 0.000 0.191 131 E C 2.091 178.599 176.600 -0.153 0.000 0.982 131 E CA 0.942 57.298 56.400 -0.073 0.000 0.809 131 E CB -0.143 29.521 29.700 -0.059 0.000 0.756 131 E HN 0.192 nan 8.360 nan 0.000 0.459 132 A N 0.809 123.523 122.820 -0.176 0.000 1.902 132 A HA -0.144 4.180 4.320 0.006 0.000 0.217 132 A C 2.161 179.667 177.584 -0.129 0.000 1.181 132 A CA 1.037 52.895 52.037 -0.298 0.000 0.623 132 A CB -0.670 18.248 19.000 -0.136 0.000 0.818 132 A HN 0.183 nan 8.150 nan 0.000 0.443 133 L N -0.837 120.366 121.223 -0.034 0.000 2.131 133 L HA -0.195 4.148 4.340 0.006 0.000 0.210 133 L C 2.666 179.583 176.870 0.079 0.000 1.092 133 L CA 1.706 56.582 54.840 0.060 0.000 0.759 133 L CB -0.407 41.681 42.059 0.048 0.000 0.903 133 L HN 0.580 nan 8.230 nan 0.000 0.435 134 E N 0.437 120.638 120.200 0.002 0.000 2.072 134 E HA -0.205 4.149 4.350 0.006 0.000 0.190 134 E C 2.096 178.683 176.600 -0.021 0.000 0.982 134 E CA 0.933 57.325 56.400 -0.013 0.000 0.803 134 E CB 0.213 29.894 29.700 -0.032 0.000 0.755 134 E HN 0.427 nan 8.360 nan 0.000 0.453 135 K N -0.100 120.267 120.400 -0.056 0.000 2.097 135 K HA -0.142 4.181 4.320 0.006 0.000 0.205 135 K C 2.039 178.665 176.600 0.044 0.000 1.050 135 K CA 1.053 57.308 56.287 -0.054 0.000 0.938 135 K CB -0.275 32.112 32.500 -0.188 0.000 0.718 135 K HN 0.104 nan 8.250 nan 0.000 0.442 136 F N 2.987 122.877 119.950 -0.099 0.000 2.095 136 F HA -0.230 4.300 4.527 0.004 0.000 0.298 136 F C 1.696 177.460 175.800 -0.060 0.000 1.104 136 F CA 1.639 59.601 58.000 -0.064 0.000 1.232 136 F CB -0.252 38.715 39.000 -0.055 0.000 0.987 136 F HN 0.013 nan 8.300 nan 0.000 0.475 137 D N 0.047 120.413 120.400 -0.057 0.000 2.144 137 D HA -0.126 4.518 4.640 0.006 0.000 0.200 137 D C 2.214 178.419 176.300 -0.160 0.000 0.978 137 D CA 0.806 54.698 54.000 -0.180 0.000 0.833 137 D CB -0.145 40.608 40.800 -0.078 0.000 0.961 137 D HN 0.190 nan 8.370 nan 0.000 0.470 138 K N 1.081 121.426 120.400 -0.093 0.000 2.026 138 K HA -0.038 4.285 4.320 0.006 0.000 0.208 138 K C 2.069 178.614 176.600 -0.090 0.000 1.048 138 K CA 0.973 57.214 56.287 -0.076 0.000 0.929 138 K CB -0.750 31.724 32.500 -0.043 0.000 0.713 138 K HN 0.067 nan 8.250 nan 0.000 0.439 139 A N 0.800 123.565 122.820 -0.092 0.000 1.978 139 A HA -0.133 4.190 4.320 0.006 0.000 0.220 139 A C 2.012 179.504 177.584 -0.154 0.000 1.170 139 A CA 1.251 53.234 52.037 -0.089 0.000 0.636 139 A CB -0.291 18.685 19.000 -0.038 0.000 0.810 139 A HN 0.130 nan 8.150 nan 0.000 0.448 140 L N -0.941 120.127 121.223 -0.258 0.000 2.446 140 L HA 0.126 4.469 4.340 0.006 0.000 0.219 140 L C 2.040 178.789 176.870 -0.202 0.000 1.116 140 L CA 1.304 55.965 54.840 -0.298 0.000 0.844 140 L CB -0.699 41.071 42.059 -0.481 0.000 0.970 140 L HN 0.350 nan 8.230 nan 0.000 0.457 141 K N -0.163 120.141 120.400 -0.160 0.000 2.113 141 K HA -0.156 4.167 4.320 0.006 0.000 0.208 141 K C 1.877 178.419 176.600 -0.095 0.000 1.047 141 K CA 1.424 57.640 56.287 -0.117 0.000 0.928 141 K CB -0.050 32.396 32.500 -0.090 0.000 0.716 141 K HN 0.316 nan 8.250 nan 0.000 0.446 142 A N 0.365 123.134 122.820 -0.085 0.000 2.239 142 A HA 0.088 4.411 4.320 0.006 0.000 0.209 142 A C 0.464 178.010 177.584 -0.063 0.000 1.171 142 A CA 0.528 52.528 52.037 -0.062 0.000 0.768 142 A CB -0.197 18.775 19.000 -0.047 0.000 0.790 142 A HN 0.146 nan 8.150 nan 0.000 0.478 143 L N -0.570 120.600 121.223 -0.088 0.000 2.341 143 L HA 0.411 4.755 4.340 0.006 0.000 0.267 143 L C -2.358 174.456 176.870 -0.093 0.000 1.009 143 L CA -2.265 52.527 54.840 -0.080 0.000 0.819 143 L CB 1.880 43.884 42.059 -0.092 0.000 1.323 143 L HN -0.104 nan 8.230 nan 0.000 0.425 144 P HA 0.188 nan 4.420 nan 0.000 0.225 144 P C -0.844 176.405 177.300 -0.086 0.000 1.813 144 P CA -0.262 62.814 63.100 -0.039 0.000 1.013 144 P CB 0.179 31.928 31.700 0.081 0.000 1.961 145 M N 1.476 120.930 119.600 -0.243 0.000 2.249 145 M HA 0.221 4.704 4.480 0.006 0.000 0.351 145 M C 1.174 177.170 176.300 -0.507 0.000 1.180 145 M CA -0.078 55.089 55.300 -0.221 0.000 1.127 145 M CB 0.218 32.703 32.600 -0.192 0.000 1.546 145 M HN 0.290 nan 8.290 nan 0.000 0.461 146 H N 1.421 120.468 119.070 -0.038 0.000 3.398 146 H HA 0.459 5.017 4.556 0.004 0.000 0.260 146 H C -0.522 174.791 175.328 -0.025 0.000 1.189 146 H CA 0.126 56.156 56.048 -0.030 0.000 1.145 146 H CB 1.845 31.594 29.762 -0.023 0.000 1.599 146 H HN 0.551 nan 8.280 nan 0.000 0.615 147 I N 0.833 121.425 120.570 0.037 0.000 2.752 147 I HA 0.388 4.562 4.170 0.006 0.000 0.295 147 I C -1.399 174.715 176.117 -0.005 0.000 1.219 147 I CA -0.873 60.437 61.300 0.016 0.000 1.030 147 I CB 2.813 40.831 38.000 0.031 0.000 1.259 147 I HN -0.085 nan 8.210 nan 0.000 0.423 148 R N 7.832 128.324 120.500 -0.013 0.000 2.564 148 R HA 0.667 5.010 4.340 0.006 0.000 0.284 148 R C -2.341 173.943 176.300 -0.027 0.000 1.031 148 R CA -0.605 55.495 56.100 -0.000 0.000 0.904 148 R CB 1.742 32.032 30.300 -0.016 0.000 1.199 148 R HN 0.690 nan 8.270 nan 0.000 0.443 149 L N 1.664 122.865 121.223 -0.037 0.000 2.341 149 L HA 0.615 4.958 4.340 0.006 0.000 0.267 149 L C -0.301 176.410 176.870 -0.265 0.000 1.009 149 L CA -0.947 53.776 54.840 -0.194 0.000 0.819 149 L CB 2.279 44.195 42.059 -0.238 0.000 1.323 149 L HN 0.571 nan 8.230 nan 0.000 0.425 150 S N 0.591 116.008 115.700 -0.471 0.000 2.540 150 S HA 0.785 5.259 4.470 0.006 0.000 0.275 150 S C -1.336 172.927 174.600 -0.562 0.000 1.123 150 S CA -0.404 57.586 58.200 -0.350 0.000 0.907 150 S CB 1.071 64.189 63.200 -0.137 0.000 1.081 150 S HN 0.314 nan 8.310 nan 0.000 0.476 151 F N 2.849 122.838 119.950 0.064 0.000 2.538 151 F HA 0.538 5.069 4.527 0.006 0.000 0.325 151 F C 0.532 176.322 175.800 -0.017 0.000 1.066 151 F CA -0.929 57.094 58.000 0.038 0.000 0.946 151 F CB 1.447 40.477 39.000 0.050 0.000 1.199 151 F HN 0.650 nan 8.300 nan 0.000 0.473 152 N N 0.630 119.423 118.700 0.155 0.000 2.485 152 N HA 0.494 5.237 4.740 0.006 0.000 0.280 152 N C -2.610 172.908 175.510 0.014 0.000 1.205 152 N CA -2.152 50.931 53.050 0.055 0.000 0.959 152 N CB 0.632 39.139 38.487 0.032 0.000 1.206 152 N HN 0.095 nan 8.380 nan 0.000 0.545 153 P HA -0.074 nan 4.420 nan 0.000 0.219 153 P C 0.665 177.928 177.300 -0.060 0.000 1.146 153 P CA 1.468 64.527 63.100 -0.068 0.000 0.808 153 P CB 0.102 31.761 31.700 -0.068 0.000 0.779 154 T N -0.750 113.787 114.554 -0.029 0.000 2.770 154 T HA -0.141 4.213 4.350 0.006 0.000 0.263 154 T C 1.810 176.495 174.700 -0.026 0.000 1.039 154 T CA 1.202 63.291 62.100 -0.019 0.000 1.142 154 T CB -0.630 68.236 68.868 -0.003 0.000 0.868 154 T HN 0.279 nan 8.240 nan 0.000 0.435 155 Q N 0.538 120.326 119.800 -0.019 0.000 2.124 155 Q HA 0.036 4.380 4.340 0.006 0.000 0.202 155 Q C 2.295 178.153 176.000 -0.236 0.000 0.977 155 Q CA 1.011 56.785 55.803 -0.049 0.000 0.850 155 Q CB -0.392 28.398 28.738 0.087 0.000 0.901 155 Q HN 0.452 nan 8.270 nan 0.000 0.429 156 L N 0.615 121.674 121.223 -0.273 0.000 2.275 156 L HA -0.135 4.208 4.340 0.006 0.000 0.215 156 L C 1.820 178.703 176.870 0.022 0.000 1.119 156 L CA 0.664 55.316 54.840 -0.313 0.000 0.790 156 L CB -0.108 41.849 42.059 -0.171 0.000 0.919 156 L HN 0.193 nan 8.230 nan 0.000 0.443 157 E N -0.225 119.980 120.200 0.008 0.000 2.479 157 E HA 0.066 4.419 4.350 0.006 0.000 0.193 157 E C 0.215 176.840 176.600 0.041 0.000 1.049 157 E CA 0.230 56.675 56.400 0.075 0.000 0.870 157 E CB 0.354 30.080 29.700 0.042 0.000 0.944 157 E HN 0.435 nan 8.360 nan 0.000 0.492 158 E N 0.871 121.075 120.200 0.008 0.000 2.227 158 E HA 0.192 4.545 4.350 0.006 0.000 0.268 158 E C 0.178 176.784 176.600 0.009 0.000 0.990 158 E CA -0.623 55.782 56.400 0.008 0.000 0.856 158 E CB 1.044 30.743 29.700 -0.003 0.000 1.159 158 E HN -0.050 nan 8.360 nan 0.000 0.401 159 Q N 0.162 119.964 119.800 0.003 0.000 2.271 159 Q HA 0.027 4.371 4.340 0.006 0.000 0.273 159 Q C 0.111 176.063 176.000 -0.081 0.000 1.051 159 Q CA 0.237 56.031 55.803 -0.016 0.000 0.901 159 Q CB 0.289 29.038 28.738 0.018 0.000 1.174 159 Q HN 0.687 nan 8.270 nan 0.000 0.385 160 c N 2.569 120.996 118.600 -0.289 0.000 4.358 160 c HA -0.191 4.382 4.570 0.006 0.000 0.287 160 c C 0.406 174.004 174.090 -0.820 0.000 1.414 160 c CA 0.629 56.493 56.329 -0.775 0.000 1.949 160 c CB -2.776 39.671 42.510 -0.105 0.000 1.274 160 c HN 1.145 nan 8.230 nan 0.000 0.793 161 H N -3.385 115.299 119.070 -0.643 0.000 2.826 161 H HA -0.215 4.348 4.556 0.012 0.000 0.306 161 H C 0.554 175.758 175.328 -0.207 0.000 1.235 161 H CA 0.324 56.092 56.048 -0.467 0.000 1.150 161 H CB -0.784 28.468 29.762 -0.851 0.000 1.409 161 H HN 0.599 nan 8.280 nan 0.000 0.420 162 I N 0.000 120.543 120.570 -0.045 0.000 2.984 162 I HA 0.000 4.173 4.170 0.006 0.000 0.288 162 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 162 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494