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 1bsq_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 0.000 176.871 176.870 0.001 0.000 1.165 1 L CA 0.000 54.843 54.840 0.004 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 I N -2.234 118.336 120.570 0.001 0.000 4.738 2 I HA 0.289 4.459 4.170 -0.001 0.000 0.315 2 I C -0.377 175.736 176.117 -0.006 0.000 1.214 2 I CA 0.145 61.441 61.300 -0.006 0.000 1.337 2 I CB 1.106 39.099 38.000 -0.012 0.000 1.433 2 I HN -0.135 nan 8.210 nan 0.000 0.472 3 V N 3.022 122.936 119.914 -0.000 0.000 2.470 3 V HA 0.084 4.204 4.120 -0.001 0.000 0.276 3 V C 1.550 177.649 176.094 0.007 0.000 1.040 3 V CA 0.596 62.898 62.300 0.003 0.000 1.008 3 V CB 0.471 32.303 31.823 0.015 0.000 0.990 3 V HN 0.516 nan 8.190 nan 0.000 0.477 4 T N 1.362 115.918 114.554 0.003 0.000 3.129 4 T HA 0.177 4.527 4.350 -0.001 0.000 0.251 4 T C 0.435 175.142 174.700 0.012 0.000 1.117 4 T CA 0.094 62.197 62.100 0.006 0.000 1.034 4 T CB -0.137 68.731 68.868 0.000 0.000 0.968 4 T HN 0.681 nan 8.240 nan 0.000 0.526 5 Q N 1.647 121.458 119.800 0.019 0.000 2.337 5 Q HA 0.589 4.929 4.340 -0.001 0.000 0.270 5 Q C -0.801 175.222 176.000 0.038 0.000 1.043 5 Q CA -0.727 55.093 55.803 0.027 0.000 0.794 5 Q CB 2.332 31.088 28.738 0.030 0.000 1.281 5 Q HN 0.483 nan 8.270 nan 0.000 0.446 6 T N -1.375 113.202 114.554 0.038 0.000 2.903 6 T HA 0.545 4.895 4.350 -0.001 0.000 0.299 6 T C -0.360 174.366 174.700 0.044 0.000 1.093 6 T CA -0.933 61.193 62.100 0.045 0.000 1.002 6 T CB 1.196 70.085 68.868 0.035 0.000 1.127 6 T HN 0.457 nan 8.240 nan 0.000 0.488 7 M N 2.113 121.743 119.600 0.049 0.000 2.162 7 M HA 0.291 4.771 4.480 -0.001 0.000 0.356 7 M C -0.132 176.195 176.300 0.045 0.000 1.303 7 M CA -0.281 55.045 55.300 0.043 0.000 1.116 7 M CB 0.646 33.266 32.600 0.033 0.000 1.632 7 M HN 0.613 nan 8.290 nan 0.000 0.469 8 K N 1.909 122.335 120.400 0.043 0.000 2.258 8 K HA 0.333 4.653 4.320 -0.001 0.000 0.284 8 K C 0.604 177.240 176.600 0.061 0.000 1.051 8 K CA 0.244 56.557 56.287 0.044 0.000 0.923 8 K CB 0.859 33.382 32.500 0.038 0.000 1.046 8 K HN 0.974 nan 8.250 nan 0.000 0.474 9 G N 2.820 111.658 108.800 0.063 0.000 2.256 9 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.272 9 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.272 9 G C -0.331 174.651 174.900 0.136 0.000 1.076 9 G CA -0.172 44.977 45.100 0.082 0.000 0.882 9 G HN 0.486 nan 8.290 nan 0.000 0.497 10 L N 0.331 121.638 121.223 0.141 0.000 2.397 10 L HA 0.686 5.025 4.340 -0.001 0.000 0.271 10 L C -0.060 176.933 176.870 0.205 0.000 1.148 10 L CA -0.340 54.635 54.840 0.225 0.000 0.825 10 L CB 1.315 43.484 42.059 0.183 0.000 1.117 10 L HN 0.156 nan 8.230 nan 0.000 0.456 11 D N 4.227 124.779 120.400 0.255 0.000 2.408 11 D HA 0.180 4.820 4.640 -0.001 0.000 0.261 11 D C 1.163 177.535 176.300 0.120 0.000 1.190 11 D CA -0.327 53.721 54.000 0.079 0.000 0.910 11 D CB 0.427 41.160 40.800 -0.110 0.000 1.097 11 D HN 0.554 nan 8.370 nan 0.000 0.522 12 I N 0.047 120.719 120.570 0.170 0.000 2.657 12 I HA -0.223 3.947 4.170 -0.001 0.000 0.261 12 I C 1.542 177.712 176.117 0.089 0.000 1.212 12 I CA 0.619 62.017 61.300 0.164 0.000 1.453 12 I CB -0.164 37.938 38.000 0.169 0.000 1.092 12 I HN 0.164 nan 8.210 nan 0.000 0.452 13 Q N 2.134 121.954 119.800 0.035 0.000 2.170 13 Q HA -0.139 4.201 4.340 -0.001 0.000 0.203 13 Q C 1.964 177.948 176.000 -0.027 0.000 0.976 13 Q CA 1.541 57.342 55.803 -0.002 0.000 0.858 13 Q CB -0.319 28.404 28.738 -0.026 0.000 0.907 13 Q HN 0.667 nan 8.270 nan 0.000 0.433 14 K N 0.483 120.830 120.400 -0.088 0.000 2.365 14 K HA 0.000 4.320 4.320 -0.001 0.000 0.197 14 K C 1.713 178.393 176.600 0.133 0.000 1.042 14 K CA 0.628 56.825 56.287 -0.149 0.000 0.987 14 K CB 0.311 32.408 32.500 -0.671 0.000 0.779 14 K HN 0.120 nan 8.250 nan 0.000 0.484 15 V N -1.831 118.247 119.914 0.274 0.000 3.577 15 V HA 0.323 4.442 4.120 -0.001 0.000 0.294 15 V C 0.568 176.890 176.094 0.380 0.000 1.317 15 V CA -0.541 62.026 62.300 0.446 0.000 1.169 15 V CB -0.700 31.343 31.823 0.366 0.000 1.011 15 V HN 0.045 nan 8.190 nan 0.000 0.426 16 A N 0.466 123.388 122.820 0.170 0.000 2.425 16 A HA 0.728 5.047 4.320 -0.001 0.000 0.242 16 A C 0.948 178.533 177.584 0.002 0.000 1.077 16 A CA 0.801 52.892 52.037 0.091 0.000 0.781 16 A CB -0.318 18.696 19.000 0.023 0.000 1.020 16 A HN 2.095 nan 8.150 nan 0.000 0.494 17 G N -0.400 108.382 108.800 -0.030 0.000 2.362 17 G HA2 0.391 4.351 3.960 -0.001 0.000 0.517 17 G HA3 0.391 4.351 3.960 -0.001 0.000 0.517 17 G C -0.150 174.623 174.900 -0.211 0.000 1.256 17 G CA -0.036 44.968 45.100 -0.161 0.000 1.027 17 G HN 2.003 nan 8.290 nan 0.000 0.491 18 T N -1.886 112.483 114.554 -0.309 0.000 2.856 18 T HA 0.628 4.978 4.350 -0.001 0.000 0.292 18 T C -0.491 173.955 174.700 -0.424 0.000 0.980 18 T CA 0.053 61.986 62.100 -0.278 0.000 1.091 18 T CB 1.123 69.855 68.868 -0.227 0.000 0.936 18 T HN 0.746 nan 8.240 nan 0.000 0.503 19 W N 0.853 122.024 121.300 -0.216 0.000 3.029 19 W HA 0.600 5.260 4.660 -0.001 0.000 0.339 19 W C -1.443 174.881 176.519 -0.326 0.000 1.198 19 W CA -1.358 55.892 57.345 -0.157 0.000 1.148 19 W CB 1.840 31.275 29.460 -0.042 0.000 1.451 19 W HN 0.620 nan 8.180 nan 0.000 0.564 20 Y N 0.754 121.280 120.300 0.377 0.000 2.350 20 Y HA 0.352 4.902 4.550 -0.000 0.000 0.338 20 Y C 0.245 176.285 175.900 0.233 0.000 0.961 20 Y CA -1.045 57.204 58.100 0.250 0.000 1.100 20 Y CB 2.033 40.591 38.460 0.164 0.000 1.179 20 Y HN 0.107 nan 8.280 nan 0.000 0.454 21 S N 4.105 120.025 115.700 0.366 0.000 2.700 21 S HA 0.025 4.494 4.470 -0.001 0.000 0.321 21 S C 0.955 175.732 174.600 0.294 0.000 1.161 21 S CA -0.386 57.953 58.200 0.233 0.000 1.078 21 S CB 0.043 63.306 63.200 0.105 0.000 1.302 21 S HN 0.655 nan 8.310 nan 0.000 0.540 22 L N 3.743 125.111 121.223 0.241 0.000 2.179 22 L HA 0.377 4.717 4.340 -0.001 0.000 0.208 22 L C 0.706 177.776 176.870 0.333 0.000 1.096 22 L CA 1.186 56.186 54.840 0.267 0.000 0.779 22 L CB -0.334 41.823 42.059 0.163 0.000 0.922 22 L HN 0.599 nan 8.230 nan 0.000 0.443 23 A N -0.811 122.108 122.820 0.165 0.000 2.539 23 A HA 0.740 5.059 4.320 -0.001 0.000 0.296 23 A C -0.989 176.669 177.584 0.125 0.000 1.073 23 A CA -0.509 51.642 52.037 0.190 0.000 0.700 23 A CB 1.375 20.460 19.000 0.143 0.000 1.296 23 A HN 0.105 nan 8.150 nan 0.000 0.405 24 M N 0.359 120.122 119.600 0.271 0.000 2.531 24 M HA 0.705 5.185 4.480 -0.001 0.000 0.286 24 M C -0.663 175.770 176.300 0.221 0.000 1.232 24 M CA -0.332 55.093 55.300 0.207 0.000 0.877 24 M CB 2.635 35.337 32.600 0.171 0.000 1.726 24 M HN 1.258 nan 8.290 nan 0.000 0.463 25 A N 1.557 124.469 122.820 0.153 0.000 2.589 25 A HA 0.998 5.318 4.320 -0.001 0.000 0.296 25 A C -1.945 175.635 177.584 -0.006 0.000 1.062 25 A CA -0.467 51.599 52.037 0.049 0.000 0.686 25 A CB 1.719 20.699 19.000 -0.032 0.000 1.282 25 A HN 1.043 nan 8.150 nan 0.000 0.404 26 A N 0.038 122.839 122.820 -0.033 0.000 2.594 26 A HA 0.692 5.012 4.320 -0.001 0.000 0.295 26 A C 0.587 178.113 177.584 -0.096 0.000 1.071 26 A CA 0.253 52.258 52.037 -0.053 0.000 0.685 26 A CB 0.716 19.698 19.000 -0.029 0.000 1.285 26 A HN 1.960 nan 8.150 nan 0.000 0.405 27 S N 0.005 115.622 115.700 -0.138 0.000 2.603 27 S HA 0.078 4.548 4.470 -0.001 0.000 0.229 27 S C 0.174 174.649 174.600 -0.208 0.000 0.972 27 S CA 1.027 59.066 58.200 -0.268 0.000 0.935 27 S CB -0.144 62.913 63.200 -0.238 0.000 0.769 27 S HN 0.699 nan 8.310 nan 0.000 0.536 28 D N 0.017 120.380 120.400 -0.063 0.000 2.934 28 D HA 0.301 4.940 4.640 -0.001 0.000 0.230 28 D C 0.799 177.121 176.300 0.036 0.000 1.204 28 D CA -0.579 53.433 54.000 0.020 0.000 0.873 28 D CB 1.583 42.391 40.800 0.013 0.000 1.645 28 D HN -0.126 nan 8.370 nan 0.000 0.502 29 I N 1.759 122.367 120.570 0.064 0.000 2.163 29 I HA -0.267 3.903 4.170 -0.001 0.000 0.243 29 I C 2.330 178.462 176.117 0.026 0.000 1.085 29 I CA 1.351 62.677 61.300 0.043 0.000 1.347 29 I CB -1.371 36.651 38.000 0.037 0.000 1.044 29 I HN 0.377 nan 8.210 nan 0.000 0.408 30 S N 0.807 116.522 115.700 0.024 0.000 2.500 30 S HA -0.047 4.422 4.470 -0.001 0.000 0.239 30 S C 1.934 176.543 174.600 0.015 0.000 0.989 30 S CA 0.691 58.901 58.200 0.018 0.000 0.951 30 S CB -0.670 62.540 63.200 0.017 0.000 0.759 30 S HN 0.447 nan 8.310 nan 0.000 0.523 31 L N -0.181 121.049 121.223 0.012 0.000 2.179 31 L HA 0.221 4.561 4.340 -0.001 0.000 0.208 31 L C 2.036 178.910 176.870 0.007 0.000 1.096 31 L CA 0.918 55.762 54.840 0.006 0.000 0.779 31 L CB -0.303 41.754 42.059 -0.003 0.000 0.922 31 L HN 0.314 nan 8.230 nan 0.000 0.443 32 L N -1.613 119.617 121.223 0.012 0.000 2.766 32 L HA 0.088 4.427 4.340 -0.001 0.000 0.242 32 L C 1.329 178.216 176.870 0.029 0.000 1.136 32 L CA -0.325 54.527 54.840 0.021 0.000 0.933 32 L CB 0.066 42.140 42.059 0.026 0.000 1.241 32 L HN 0.100 nan 8.230 nan 0.000 0.522 33 D N 1.796 122.209 120.400 0.020 0.000 2.591 33 D HA -0.206 4.433 4.640 -0.001 0.000 0.233 33 D C 1.074 177.382 176.300 0.013 0.000 1.211 33 D CA 1.845 55.853 54.000 0.014 0.000 1.027 33 D CB 0.032 40.837 40.800 0.009 0.000 1.522 33 D HN 0.325 nan 8.370 nan 0.000 0.548 34 A N -0.791 122.032 122.820 0.006 0.000 2.298 34 A HA 0.301 4.620 4.320 -0.001 0.000 0.302 34 A C 1.059 178.645 177.584 0.003 0.000 1.177 34 A CA -0.098 51.930 52.037 -0.015 0.000 0.912 34 A CB 0.572 19.548 19.000 -0.040 0.000 1.331 34 A HN 0.178 nan 8.150 nan 0.000 0.504 35 Q N 0.005 119.770 119.800 -0.058 0.000 2.364 35 Q HA -0.089 4.250 4.340 -0.001 0.000 0.209 35 Q C 1.355 177.398 176.000 0.072 0.000 0.977 35 Q CA 2.037 57.824 55.803 -0.027 0.000 0.885 35 Q CB -0.213 28.315 28.738 -0.349 0.000 0.941 35 Q HN 0.764 nan 8.270 nan 0.000 0.464 36 S N -1.638 114.082 115.700 0.033 0.000 2.583 36 S HA 0.588 5.058 4.470 -0.001 0.000 0.239 36 S C 0.344 174.991 174.600 0.079 0.000 0.966 36 S CA -0.199 58.069 58.200 0.113 0.000 0.973 36 S CB 0.461 63.731 63.200 0.116 0.000 0.794 36 S HN 0.331 nan 8.310 nan 0.000 0.463 37 A N 3.466 126.320 122.820 0.057 0.000 2.388 37 A HA 0.566 4.886 4.320 -0.001 0.000 0.257 37 A C -0.537 177.067 177.584 0.034 0.000 1.095 37 A CA -1.643 50.417 52.037 0.037 0.000 0.791 37 A CB 0.316 19.332 19.000 0.027 0.000 1.029 37 A HN 0.271 nan 8.150 nan 0.000 0.489 38 P HA -0.190 nan 4.420 nan 0.000 0.216 38 P C 0.800 178.102 177.300 0.004 0.000 1.157 38 P CA 1.466 64.578 63.100 0.020 0.000 0.880 38 P CB 0.078 31.788 31.700 0.017 0.000 0.791 39 L N -1.716 119.502 121.223 -0.008 0.000 2.685 39 L HA 0.233 4.573 4.340 -0.001 0.000 0.233 39 L C 1.260 178.087 176.870 -0.072 0.000 1.173 39 L CA -0.468 54.354 54.840 -0.029 0.000 0.961 39 L CB -0.290 41.757 42.059 -0.020 0.000 1.217 39 L HN -0.196 nan 8.230 nan 0.000 0.478 40 R N 2.027 122.483 120.500 -0.073 0.000 2.891 40 R HA 0.265 4.604 4.340 -0.001 0.000 0.248 40 R C -0.845 175.259 176.300 -0.328 0.000 1.439 40 R CA -0.139 55.872 56.100 -0.149 0.000 1.288 40 R CB -0.237 30.050 30.300 -0.021 0.000 1.212 40 R HN 0.074 nan 8.270 nan 0.000 0.605 41 V N 0.619 120.242 119.914 -0.485 0.000 2.823 41 V HA 0.643 4.762 4.120 -0.001 0.000 0.312 41 V C -1.212 174.390 176.094 -0.820 0.000 1.072 41 V CA -1.170 60.813 62.300 -0.528 0.000 0.937 41 V CB 1.802 33.515 31.823 -0.182 0.000 1.013 41 V HN 0.395 nan 8.190 nan 0.000 0.430 42 Y N 2.004 122.246 120.300 -0.097 0.000 2.334 42 Y HA 0.653 5.203 4.550 -0.001 0.000 0.336 42 Y C 0.252 176.126 175.900 -0.044 0.000 0.960 42 Y CA -1.036 56.972 58.100 -0.152 0.000 1.164 42 Y CB 1.805 40.093 38.460 -0.286 0.000 1.155 42 Y HN 0.550 nan 8.280 nan 0.000 0.478 43 V N 4.529 124.494 119.914 0.085 0.000 2.521 43 V HA 0.028 4.148 4.120 -0.001 0.000 0.286 43 V C 0.682 176.821 176.094 0.074 0.000 1.034 43 V CA 0.155 62.496 62.300 0.068 0.000 1.045 43 V CB 1.023 32.883 31.823 0.062 0.000 0.974 43 V HN 0.851 nan 8.190 nan 0.000 0.480 44 E N 3.056 123.279 120.200 0.039 0.000 2.110 44 E HA 0.176 4.526 4.350 -0.001 0.000 0.193 44 E C 0.572 177.172 176.600 -0.000 0.000 0.950 44 E CA 0.418 56.815 56.400 -0.005 0.000 0.840 44 E CB 0.777 30.473 29.700 -0.007 0.000 0.809 44 E HN 0.828 nan 8.360 nan 0.000 0.465 45 E N -0.163 120.058 120.200 0.034 0.000 2.375 45 E HA 0.348 4.697 4.350 -0.001 0.000 0.280 45 E C -1.547 175.097 176.600 0.073 0.000 0.972 45 E CA -0.311 56.128 56.400 0.065 0.000 0.782 45 E CB 1.430 31.128 29.700 -0.004 0.000 1.229 45 E HN -0.085 nan 8.360 nan 0.000 0.439 46 L N 3.449 124.757 121.223 0.142 0.000 2.313 46 L HA 0.523 4.863 4.340 -0.001 0.000 0.283 46 L C -0.496 176.390 176.870 0.025 0.000 1.013 46 L CA -0.638 54.235 54.840 0.054 0.000 0.816 46 L CB 1.427 43.544 42.059 0.097 0.000 1.236 46 L HN 0.375 nan 8.230 nan 0.000 0.419 47 K N 5.266 125.650 120.400 -0.025 0.000 2.575 47 K HA 0.358 4.677 4.320 -0.001 0.000 0.236 47 K C -2.593 173.985 176.600 -0.036 0.000 0.976 47 K CA -1.605 54.669 56.287 -0.023 0.000 0.985 47 K CB 1.951 34.437 32.500 -0.024 0.000 1.198 47 K HN 0.244 nan 8.250 nan 0.000 0.464 48 P HA -0.004 nan 4.420 nan 0.000 0.282 48 P C -0.088 177.211 177.300 -0.002 0.000 1.262 48 P CA -0.165 62.924 63.100 -0.017 0.000 0.773 48 P CB 0.913 32.617 31.700 0.005 0.000 0.879 49 T N 0.937 115.493 114.554 0.003 0.000 2.882 49 T HA 0.265 4.615 4.350 -0.001 0.000 0.287 49 T C -1.242 173.467 174.700 0.016 0.000 1.014 49 T CA -1.753 60.351 62.100 0.007 0.000 1.049 49 T CB 0.132 69.004 68.868 0.007 0.000 1.001 49 T HN 0.244 nan 8.240 nan 0.000 0.525 50 P HA -0.095 nan 4.420 nan 0.000 0.219 50 P C 0.830 178.141 177.300 0.017 0.000 1.146 50 P CA 1.105 64.212 63.100 0.011 0.000 0.808 50 P CB 0.076 31.779 31.700 0.005 0.000 0.779 51 E N -0.933 119.279 120.200 0.020 0.000 2.409 51 E HA 0.102 4.452 4.350 -0.001 0.000 0.198 51 E C 1.543 178.165 176.600 0.038 0.000 1.024 51 E CA 1.035 57.450 56.400 0.024 0.000 0.861 51 E CB -0.698 29.015 29.700 0.022 0.000 0.788 51 E HN 0.356 nan 8.360 nan 0.000 0.521 52 G N 0.354 109.186 108.800 0.054 0.000 2.179 52 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.220 52 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.220 52 G C -0.116 174.882 174.900 0.164 0.000 0.990 52 G CA 0.041 45.194 45.100 0.089 0.000 0.646 52 G HN 0.198 nan 8.290 nan 0.000 0.517 53 D N -0.491 119.984 120.400 0.125 0.000 2.447 53 D HA 0.686 5.326 4.640 -0.001 0.000 0.265 53 D C 0.111 176.440 176.300 0.049 0.000 1.250 53 D CA -0.143 53.943 54.000 0.144 0.000 1.046 53 D CB 1.395 42.241 40.800 0.077 0.000 1.095 53 D HN 0.310 nan 8.370 nan 0.000 0.555 54 L N 0.011 121.192 121.223 -0.069 0.000 2.439 54 L HA 0.274 4.614 4.340 -0.001 0.000 0.270 54 L C -1.002 175.773 176.870 -0.158 0.000 0.972 54 L CA -0.376 54.346 54.840 -0.197 0.000 0.836 54 L CB 1.722 43.474 42.059 -0.511 0.000 1.255 54 L HN 0.209 nan 8.230 nan 0.000 0.404 55 E N 5.889 126.023 120.200 -0.109 0.000 2.167 55 E HA 0.443 4.792 4.350 -0.001 0.000 0.284 55 E C -0.938 175.600 176.600 -0.104 0.000 1.016 55 E CA -0.195 56.154 56.400 -0.085 0.000 0.817 55 E CB 1.429 31.098 29.700 -0.051 0.000 1.080 55 E HN 0.484 nan 8.360 nan 0.000 0.397 56 I N 4.510 125.013 120.570 -0.112 0.000 2.362 56 I HA 0.252 4.421 4.170 -0.001 0.000 0.289 56 I C -0.437 175.638 176.117 -0.071 0.000 0.994 56 I CA -0.647 60.582 61.300 -0.119 0.000 1.158 56 I CB 0.901 38.797 38.000 -0.174 0.000 1.315 56 I HN 0.311 nan 8.210 nan 0.000 0.451 57 L N 7.605 128.799 121.223 -0.048 0.000 2.280 57 L HA 0.512 4.851 4.340 -0.001 0.000 0.287 57 L C -0.449 176.414 176.870 -0.012 0.000 1.023 57 L CA -0.706 54.118 54.840 -0.026 0.000 0.819 57 L CB 1.102 43.149 42.059 -0.019 0.000 1.212 57 L HN 0.425 nan 8.230 nan 0.000 0.420 58 L N 1.380 122.600 121.223 -0.005 0.000 2.283 58 L HA 0.680 5.020 4.340 -0.001 0.000 0.259 58 L C -1.006 175.891 176.870 0.044 0.000 1.027 58 L CA -0.810 54.041 54.840 0.018 0.000 0.828 58 L CB 1.686 43.744 42.059 -0.002 0.000 1.380 58 L HN 0.604 nan 8.230 nan 0.000 0.425 59 Q N 0.763 120.623 119.800 0.101 0.000 2.348 59 Q HA 0.733 5.073 4.340 -0.001 0.000 0.271 59 Q C -1.181 174.943 176.000 0.206 0.000 1.067 59 Q CA -0.757 55.132 55.803 0.143 0.000 0.839 59 Q CB 3.200 32.048 28.738 0.183 0.000 1.354 59 Q HN 0.622 nan 8.270 nan 0.000 0.447 60 K N 0.755 121.263 120.400 0.180 0.000 2.568 60 K HA 0.230 4.550 4.320 -0.001 0.000 0.273 60 K C -1.827 174.911 176.600 0.229 0.000 0.951 60 K CA -0.677 55.738 56.287 0.213 0.000 0.854 60 K CB 1.774 34.336 32.500 0.102 0.000 1.424 60 K HN 0.670 nan 8.250 nan 0.000 0.427 61 W N 4.581 125.948 121.300 0.111 0.000 2.360 61 W HA 0.128 4.788 4.660 -0.000 0.000 0.344 61 W C 0.366 176.917 176.519 0.054 0.000 1.025 61 W CA 0.185 57.578 57.345 0.081 0.000 1.480 61 W CB 1.223 30.739 29.460 0.093 0.000 1.350 61 W HN 0.910 nan 8.180 nan 0.000 0.382 62 E N 3.223 123.465 120.200 0.070 0.000 2.086 62 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 62 E C 0.948 177.601 176.600 0.088 0.000 0.975 62 E CA 1.642 58.084 56.400 0.070 0.000 0.813 62 E CB 0.438 30.140 29.700 0.003 0.000 0.768 62 E HN 0.565 nan 8.360 nan 0.000 0.457 63 N N -3.017 115.686 118.700 0.005 0.000 3.174 63 N HA 0.157 4.897 4.740 -0.001 0.000 0.286 63 N C 1.076 176.631 175.510 0.074 0.000 1.151 63 N CA 0.570 53.659 53.050 0.064 0.000 1.386 63 N CB -0.207 38.289 38.487 0.014 0.000 0.951 63 N HN 0.059 nan 8.380 nan 0.000 1.170 64 G N -1.283 107.466 108.800 -0.085 0.000 2.719 64 G HA2 0.232 4.192 3.960 -0.001 0.000 0.211 64 G HA3 0.232 4.192 3.960 -0.001 0.000 0.211 64 G C 0.189 174.857 174.900 -0.388 0.000 1.140 64 G CA 0.446 45.514 45.100 -0.054 0.000 0.790 64 G HN 0.417 nan 8.290 nan 0.000 0.529 65 E N -1.665 118.058 120.200 -0.796 0.000 2.447 65 E HA 0.314 4.664 4.350 -0.001 0.000 0.279 65 E C -1.030 174.948 176.600 -1.038 0.000 1.053 65 E CA -0.852 54.834 56.400 -1.190 0.000 0.840 65 E CB 0.490 29.866 29.700 -0.541 0.000 1.409 65 E HN -0.083 nan 8.360 nan 0.000 0.461 66 c N 2.488 120.591 118.600 -0.828 0.000 2.638 66 c HA 0.563 5.133 4.570 -0.001 0.000 0.400 66 c C 0.234 174.202 174.090 -0.202 0.000 1.421 66 c CA 0.495 56.616 56.329 -0.346 0.000 1.492 66 c CB -2.400 40.017 42.510 -0.155 0.000 2.372 66 c HN 0.458 nan 8.230 nan 0.000 0.618 67 A N 6.752 129.487 122.820 -0.141 0.000 2.252 67 A HA 0.438 4.758 4.320 -0.001 0.000 0.309 67 A C -0.042 177.524 177.584 -0.029 0.000 1.285 67 A CA -0.284 51.702 52.037 -0.085 0.000 0.900 67 A CB 0.357 19.310 19.000 -0.078 0.000 1.157 67 A HN 0.899 nan 8.150 nan 0.000 0.536 68 Q N 2.341 122.125 119.800 -0.026 0.000 2.296 68 Q HA 0.182 4.521 4.340 -0.001 0.000 0.263 68 Q C -0.326 175.669 176.000 -0.009 0.000 1.026 68 Q CA 0.451 56.250 55.803 -0.008 0.000 0.912 68 Q CB 0.931 29.662 28.738 -0.012 0.000 1.198 68 Q HN 0.608 nan 8.270 nan 0.000 0.407 69 K N 2.049 122.448 120.400 -0.001 0.000 2.168 69 K HA 0.488 4.808 4.320 -0.001 0.000 0.239 69 K C -0.527 176.065 176.600 -0.012 0.000 0.999 69 K CA -0.768 55.515 56.287 -0.007 0.000 0.900 69 K CB 1.385 33.884 32.500 -0.002 0.000 1.111 69 K HN 0.225 nan 8.250 nan 0.000 0.452 70 K N 1.835 122.226 120.400 -0.016 0.000 2.443 70 K HA 0.450 4.769 4.320 -0.001 0.000 0.252 70 K C -1.424 175.161 176.600 -0.025 0.000 0.933 70 K CA -0.412 55.861 56.287 -0.023 0.000 0.792 70 K CB 1.045 33.533 32.500 -0.021 0.000 1.185 70 K HN 0.482 nan 8.250 nan 0.000 0.425 71 I N 4.222 124.770 120.570 -0.037 0.000 2.608 71 I HA 0.381 4.551 4.170 -0.001 0.000 0.295 71 I C -0.931 175.156 176.117 -0.050 0.000 1.049 71 I CA -1.295 59.981 61.300 -0.039 0.000 1.063 71 I CB 2.009 39.981 38.000 -0.047 0.000 1.248 71 I HN 0.555 nan 8.210 nan 0.000 0.424 72 I N 5.423 125.972 120.570 -0.035 0.000 2.359 72 I HA 0.497 4.667 4.170 -0.001 0.000 0.284 72 I C 0.004 176.108 176.117 -0.021 0.000 1.018 72 I CA -0.222 61.059 61.300 -0.033 0.000 1.173 72 I CB 1.071 39.062 38.000 -0.014 0.000 1.326 72 I HN 0.582 nan 8.210 nan 0.000 0.462 73 A N 7.019 129.807 122.820 -0.053 0.000 2.310 73 A HA 0.472 4.792 4.320 -0.001 0.000 0.300 73 A C 0.005 177.661 177.584 0.121 0.000 1.269 73 A CA -0.437 51.592 52.037 -0.012 0.000 0.909 73 A CB -0.223 18.657 19.000 -0.200 0.000 1.144 73 A HN 0.742 nan 8.150 nan 0.000 0.540 74 E N 2.267 122.564 120.200 0.162 0.000 2.313 74 E HA 0.259 4.609 4.350 -0.001 0.000 0.276 74 E C -0.136 176.612 176.600 0.246 0.000 1.031 74 E CA -0.605 55.898 56.400 0.172 0.000 0.857 74 E CB 1.006 30.757 29.700 0.084 0.000 1.040 74 E HN 0.740 nan 8.360 nan 0.000 0.408 75 K N 0.757 121.266 120.400 0.183 0.000 2.276 75 K HA 0.226 4.545 4.320 -0.001 0.000 0.259 75 K C 0.205 176.728 176.600 -0.128 0.000 1.001 75 K CA -0.428 55.816 56.287 -0.071 0.000 0.927 75 K CB 0.565 33.039 32.500 -0.043 0.000 0.969 75 K HN 0.567 nan 8.250 nan 0.000 0.490 76 T N -1.972 112.435 114.554 -0.245 0.000 2.645 76 T HA 0.290 4.640 4.350 -0.001 0.000 0.273 76 T C 0.661 175.274 174.700 -0.145 0.000 0.960 76 T CA -1.004 61.006 62.100 -0.150 0.000 1.051 76 T CB 1.028 69.816 68.868 -0.133 0.000 1.366 76 T HN 0.568 nan 8.240 nan 0.000 0.536 77 K N -0.532 119.809 120.400 -0.100 0.000 2.211 77 K HA 0.164 4.484 4.320 -0.001 0.000 0.203 77 K C 0.035 176.580 176.600 -0.093 0.000 1.050 77 K CA 0.869 57.108 56.287 -0.079 0.000 0.945 77 K CB -0.413 32.056 32.500 -0.052 0.000 0.732 77 K HN 0.413 nan 8.250 nan 0.000 0.451 78 I N 2.383 122.882 120.570 -0.117 0.000 2.304 78 I HA 0.052 4.222 4.170 -0.001 0.000 0.291 78 I C -1.551 174.452 176.117 -0.191 0.000 1.018 78 I CA -2.174 59.057 61.300 -0.114 0.000 1.260 78 I CB 1.385 39.334 38.000 -0.085 0.000 1.390 78 I HN -0.086 nan 8.210 nan 0.000 0.475 79 P HA -0.187 nan 4.420 nan 0.000 0.223 79 P C 0.860 178.041 177.300 -0.198 0.000 1.144 79 P CA 1.010 64.005 63.100 -0.176 0.000 0.783 79 P CB 0.323 31.991 31.700 -0.054 0.000 0.771 80 A N -0.869 121.878 122.820 -0.121 0.000 2.348 80 A HA 0.297 4.617 4.320 -0.001 0.000 0.224 80 A C 0.751 178.337 177.584 0.004 0.000 1.227 80 A CA 0.132 52.170 52.037 0.003 0.000 0.885 80 A CB 0.228 19.256 19.000 0.046 0.000 0.933 80 A HN 0.056 nan 8.150 nan 0.000 0.506 81 V N 0.509 120.306 119.914 -0.195 0.000 2.487 81 V HA 0.572 4.692 4.120 -0.001 0.000 0.298 81 V C -1.147 174.765 176.094 -0.304 0.000 1.028 81 V CA -0.518 61.725 62.300 -0.094 0.000 0.860 81 V CB 1.177 32.964 31.823 -0.061 0.000 0.991 81 V HN 0.311 nan 8.190 nan 0.000 0.427 82 F N 2.352 122.299 119.950 -0.005 0.000 2.561 82 F HA 0.595 5.121 4.527 -0.001 0.000 0.321 82 F C 0.309 176.104 175.800 -0.009 0.000 1.065 82 F CA -0.942 57.050 58.000 -0.014 0.000 0.934 82 F CB 2.005 40.985 39.000 -0.034 0.000 1.215 82 F HN 0.204 nan 8.300 nan 0.000 0.471 83 K N 3.057 123.560 120.400 0.172 0.000 2.240 83 K HA 0.650 4.970 4.320 -0.001 0.000 0.271 83 K C -1.014 175.636 176.600 0.084 0.000 1.018 83 K CA -0.251 56.093 56.287 0.095 0.000 0.874 83 K CB 1.178 33.709 32.500 0.052 0.000 1.098 83 K HN 0.507 nan 8.250 nan 0.000 0.458 84 I N 1.289 121.896 120.570 0.061 0.000 2.740 84 I HA 0.205 4.375 4.170 -0.001 0.000 0.303 84 I C -0.501 175.633 176.117 0.029 0.000 1.044 84 I CA -0.650 60.672 61.300 0.037 0.000 1.064 84 I CB 2.169 40.184 38.000 0.025 0.000 1.249 84 I HN 0.560 nan 8.210 nan 0.000 0.433 85 D N 2.799 123.211 120.400 0.019 0.000 2.938 85 D HA 0.542 5.182 4.640 -0.001 0.000 0.369 85 D C 0.107 176.414 176.300 0.012 0.000 1.301 85 D CA 0.038 54.048 54.000 0.016 0.000 0.805 85 D CB 0.789 41.598 40.800 0.015 0.000 1.161 85 D HN 0.626 nan 8.370 nan 0.000 0.474 86 A N -0.253 122.574 122.820 0.012 0.000 2.713 86 A HA 0.360 4.680 4.320 -0.001 0.000 0.212 86 A C 0.038 177.628 177.584 0.011 0.000 2.263 86 A CA -0.289 51.754 52.037 0.009 0.000 1.645 86 A CB -0.416 18.586 19.000 0.003 0.000 1.159 86 A HN 0.200 nan 8.150 nan 0.000 0.394 87 L N 0.062 121.292 121.223 0.012 0.000 2.530 87 L HA 0.268 4.608 4.340 -0.001 0.000 0.247 87 L C 0.036 176.916 176.870 0.016 0.000 1.416 87 L CA 0.075 54.924 54.840 0.014 0.000 1.202 87 L CB -1.678 40.388 42.059 0.012 0.000 1.415 87 L HN 0.424 nan 8.230 nan 0.000 0.443 88 N N -0.302 118.407 118.700 0.015 0.000 2.678 88 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 88 N C 0.193 175.713 175.510 0.017 0.000 1.136 88 N CA 1.350 54.408 53.050 0.015 0.000 0.757 88 N CB -0.386 38.108 38.487 0.013 0.000 1.135 88 N HN 0.736 nan 8.380 nan 0.000 0.565 89 E N -0.485 119.728 120.200 0.021 0.000 2.316 89 E HA 0.401 4.751 4.350 -0.001 0.000 0.258 89 E C 0.714 177.331 176.600 0.028 0.000 0.952 89 E CA -0.575 55.841 56.400 0.027 0.000 0.818 89 E CB 0.718 30.441 29.700 0.038 0.000 1.260 89 E HN 0.142 nan 8.360 nan 0.000 0.416 90 N N -0.527 118.193 118.700 0.033 0.000 2.594 90 N HA 0.079 4.819 4.740 -0.001 0.000 0.237 90 N C -0.422 175.117 175.510 0.048 0.000 1.057 90 N CA 0.146 53.217 53.050 0.034 0.000 0.883 90 N CB 0.976 39.479 38.487 0.027 0.000 1.538 90 N HN 0.074 nan 8.380 nan 0.000 0.451 91 K N 0.562 120.996 120.400 0.057 0.000 2.281 91 K HA 0.664 4.984 4.320 -0.001 0.000 0.242 91 K C -1.350 175.315 176.600 0.108 0.000 0.971 91 K CA -0.782 55.553 56.287 0.080 0.000 0.834 91 K CB 3.108 35.647 32.500 0.065 0.000 1.181 91 K HN -0.273 nan 8.250 nan 0.000 0.435 92 V N 3.005 123.007 119.914 0.147 0.000 2.525 92 V HA 0.336 4.455 4.120 -0.001 0.000 0.299 92 V C -1.356 174.869 176.094 0.219 0.000 1.034 92 V CA -0.888 61.520 62.300 0.180 0.000 0.863 92 V CB 1.417 33.291 31.823 0.085 0.000 0.999 92 V HN 0.491 nan 8.190 nan 0.000 0.423 93 L N 5.620 126.976 121.223 0.223 0.000 2.322 93 L HA 0.630 4.970 4.340 -0.001 0.000 0.281 93 L C -0.166 176.834 176.870 0.217 0.000 1.014 93 L CA -0.436 54.517 54.840 0.189 0.000 0.815 93 L CB 1.891 44.027 42.059 0.127 0.000 1.247 93 L HN 0.351 nan 8.230 nan 0.000 0.421 94 V N 4.612 124.638 119.914 0.186 0.000 2.364 94 V HA 0.251 4.370 4.120 -0.001 0.000 0.272 94 V C 1.051 177.214 176.094 0.114 0.000 1.036 94 V CA -0.300 62.092 62.300 0.154 0.000 0.880 94 V CB 1.205 33.103 31.823 0.125 0.000 0.991 94 V HN 0.690 nan 8.190 nan 0.000 0.460 95 L N 2.074 123.365 121.223 0.113 0.000 2.221 95 L HA 0.396 4.736 4.340 -0.001 0.000 0.202 95 L C 0.546 177.466 176.870 0.083 0.000 1.074 95 L CA 0.761 55.657 54.840 0.093 0.000 0.795 95 L CB 0.120 42.240 42.059 0.102 0.000 0.960 95 L HN 0.610 nan 8.230 nan 0.000 0.458 96 D N -1.553 118.900 120.400 0.088 0.000 2.648 96 D HA 0.415 5.054 4.640 -0.001 0.000 0.244 96 D C -1.266 175.029 176.300 -0.008 0.000 1.244 96 D CA -0.032 54.020 54.000 0.087 0.000 0.772 96 D CB 2.341 43.268 40.800 0.211 0.000 1.379 96 D HN -0.127 nan 8.370 nan 0.000 0.428 97 T N 0.320 114.732 114.554 -0.235 0.000 3.401 97 T HA 0.294 4.644 4.350 -0.001 0.000 0.405 97 T C -1.431 172.792 174.700 -0.795 0.000 1.688 97 T CA -0.384 61.309 62.100 -0.678 0.000 1.143 97 T CB 0.690 69.214 68.868 -0.572 0.000 1.526 97 T HN 0.375 nan 8.240 nan 0.000 0.472 98 D N 2.600 122.489 120.400 -0.853 0.000 2.402 98 D HA 0.147 4.787 4.640 -0.001 0.000 0.216 98 D C 1.036 177.248 176.300 -0.147 0.000 1.128 98 D CA -0.049 53.710 54.000 -0.402 0.000 0.833 98 D CB -0.486 40.218 40.800 -0.161 0.000 0.971 98 D HN 0.793 nan 8.370 nan 0.000 0.503 99 Y N 0.825 121.089 120.300 -0.060 0.000 3.062 99 Y HA -0.454 4.096 4.550 -0.001 0.000 0.481 99 Y C 1.913 177.852 175.900 0.066 0.000 1.129 99 Y CA 2.237 60.383 58.100 0.076 0.000 2.748 99 Y CB -1.461 37.024 38.460 0.042 0.000 0.834 99 Y HN 0.338 nan 8.280 nan 0.000 0.534 100 K N 0.434 120.927 120.400 0.154 0.000 2.314 100 K HA 0.171 4.491 4.320 -0.001 0.000 0.198 100 K C 1.391 178.026 176.600 0.059 0.000 1.045 100 K CA 1.330 57.659 56.287 0.071 0.000 0.988 100 K CB 0.164 32.707 32.500 0.071 0.000 0.783 100 K HN 0.354 nan 8.250 nan 0.000 0.484 101 K N -0.261 120.213 120.400 0.122 0.000 2.353 101 K HA 0.132 4.451 4.320 -0.001 0.000 0.206 101 K C -0.003 176.850 176.600 0.422 0.000 1.191 101 K CA 0.165 56.589 56.287 0.227 0.000 0.897 101 K CB 0.477 33.154 32.500 0.295 0.000 1.283 101 K HN 0.147 nan 8.250 nan 0.000 0.477 102 Y N -0.665 119.830 120.300 0.325 0.000 2.669 102 Y HA 0.750 5.300 4.550 -0.000 0.000 0.335 102 Y C -1.402 174.545 175.900 0.079 0.000 1.116 102 Y CA -1.691 56.572 58.100 0.273 0.000 1.081 102 Y CB 1.302 39.827 38.460 0.108 0.000 1.297 102 Y HN -0.118 nan 8.280 nan 0.000 0.484 103 L N 2.222 123.395 121.223 -0.084 0.000 2.543 103 L HA 0.591 4.931 4.340 -0.001 0.000 0.265 103 L C -2.192 174.655 176.870 -0.038 0.000 0.945 103 L CA -0.488 54.188 54.840 -0.273 0.000 0.869 103 L CB 1.884 43.493 42.059 -0.750 0.000 1.294 103 L HN 0.777 nan 8.230 nan 0.000 0.405 104 L N 5.815 127.089 121.223 0.084 0.000 2.313 104 L HA 0.655 4.994 4.340 -0.001 0.000 0.283 104 L C -0.779 176.176 176.870 0.141 0.000 1.013 104 L CA -0.586 54.302 54.840 0.081 0.000 0.816 104 L CB 1.288 43.448 42.059 0.168 0.000 1.236 104 L HN 0.637 nan 8.230 nan 0.000 0.419 105 F N 1.341 121.263 119.950 -0.046 0.000 2.643 105 F HA 0.857 5.384 4.527 0.000 0.000 0.314 105 F C -0.917 174.894 175.800 0.018 0.000 1.096 105 F CA -0.994 56.990 58.000 -0.026 0.000 0.953 105 F CB 1.372 40.319 39.000 -0.088 0.000 1.345 105 F HN 0.332 nan 8.300 nan 0.000 0.468 106 c N 2.201 120.864 118.600 0.105 0.000 2.889 106 c HA 0.796 5.366 4.570 -0.001 0.000 0.307 106 c C -0.574 173.617 174.090 0.168 0.000 1.251 106 c CA -0.761 55.565 56.329 -0.006 0.000 1.593 106 c CB 2.004 44.526 42.510 0.020 0.000 2.104 106 c HN 0.990 nan 8.230 nan 0.000 0.476 107 M N 1.879 121.532 119.600 0.088 0.000 2.530 107 M HA 0.565 5.045 4.480 -0.001 0.000 0.307 107 M C -0.962 175.371 176.300 0.056 0.000 1.161 107 M CA 0.052 55.424 55.300 0.120 0.000 0.903 107 M CB 2.147 34.825 32.600 0.129 0.000 1.711 107 M HN 0.979 nan 8.290 nan 0.000 0.451 108 E N 1.602 121.835 120.200 0.054 0.000 2.429 108 E HA 0.388 4.738 4.350 -0.001 0.000 0.280 108 E C -1.868 174.749 176.600 0.029 0.000 1.068 108 E CA -1.122 55.296 56.400 0.029 0.000 0.837 108 E CB 1.384 31.097 29.700 0.022 0.000 1.357 108 E HN 0.494 nan 8.360 nan 0.000 0.455 109 N N 0.631 119.341 118.700 0.018 0.000 2.407 109 N HA 0.169 4.909 4.740 -0.001 0.000 0.277 109 N C -0.271 175.246 175.510 0.012 0.000 0.995 109 N CA -0.317 52.742 53.050 0.016 0.000 0.903 109 N CB 1.950 40.444 38.487 0.012 0.000 1.218 109 N HN 0.493 nan 8.380 nan 0.000 0.487 110 S N 2.348 118.056 115.700 0.014 0.000 2.419 110 S HA -0.102 4.368 4.470 -0.001 0.000 0.235 110 S C 1.589 176.193 174.600 0.006 0.000 1.019 110 S CA 1.595 59.801 58.200 0.010 0.000 0.982 110 S CB 0.055 63.261 63.200 0.010 0.000 0.789 110 S HN 0.732 nan 8.310 nan 0.000 0.490 111 A N 0.532 123.356 122.820 0.007 0.000 1.903 111 A HA 0.127 4.447 4.320 -0.001 0.000 0.213 111 A C 1.060 178.646 177.584 0.003 0.000 1.185 111 A CA 0.678 52.718 52.037 0.005 0.000 0.628 111 A CB 0.060 19.063 19.000 0.006 0.000 0.830 111 A HN 0.335 nan 8.150 nan 0.000 0.446 112 E N -0.514 119.687 120.200 0.003 0.000 3.167 112 E HA 0.221 4.571 4.350 -0.001 0.000 0.212 112 E C -2.182 174.417 176.600 -0.002 0.000 1.143 112 E CA -1.690 54.711 56.400 0.001 0.000 1.002 112 E CB 0.963 30.664 29.700 0.001 0.000 1.315 112 E HN 0.269 nan 8.360 nan 0.000 0.422 113 P HA -0.156 nan 4.420 nan 0.000 0.213 113 P C 1.102 178.392 177.300 -0.018 0.000 1.170 113 P CA 1.180 64.275 63.100 -0.008 0.000 0.898 113 P CB 0.431 32.127 31.700 -0.007 0.000 0.787 114 E N -0.520 119.667 120.200 -0.022 0.000 2.204 114 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 114 E C 1.567 178.142 176.600 -0.041 0.000 0.990 114 E CA 0.825 57.203 56.400 -0.036 0.000 0.821 114 E CB -0.276 29.406 29.700 -0.030 0.000 0.750 114 E HN 0.490 nan 8.360 nan 0.000 0.477 115 Q N -0.413 119.373 119.800 -0.024 0.000 2.220 115 Q HA 0.071 4.411 4.340 -0.001 0.000 0.205 115 Q C 1.216 177.206 176.000 -0.017 0.000 0.865 115 Q CA 0.303 56.094 55.803 -0.019 0.000 0.960 115 Q CB 0.899 29.634 28.738 -0.006 0.000 1.097 115 Q HN 0.162 nan 8.270 nan 0.000 0.493 116 S N -1.302 114.386 115.700 -0.020 0.000 2.653 116 S HA 0.087 4.557 4.470 -0.001 0.000 0.259 116 S C 0.318 174.908 174.600 -0.018 0.000 1.076 116 S CA -0.465 57.728 58.200 -0.012 0.000 1.051 116 S CB 0.018 63.217 63.200 -0.001 0.000 0.994 116 S HN 0.193 nan 8.310 nan 0.000 0.552 117 L N 3.498 124.704 121.223 -0.029 0.000 2.667 117 L HA 0.442 4.781 4.340 -0.001 0.000 0.278 117 L C -0.075 176.768 176.870 -0.044 0.000 1.217 117 L CA 0.752 55.571 54.840 -0.034 0.000 0.935 117 L CB -0.102 41.927 42.059 -0.050 0.000 1.193 117 L HN 0.476 nan 8.230 nan 0.000 0.493 118 A N 5.022 127.817 122.820 -0.042 0.000 2.402 118 A HA 0.674 4.994 4.320 -0.001 0.000 0.291 118 A C -0.830 176.687 177.584 -0.112 0.000 1.051 118 A CA -0.624 51.378 52.037 -0.059 0.000 0.716 118 A CB 0.831 19.803 19.000 -0.047 0.000 1.223 118 A HN 0.736 nan 8.150 nan 0.000 0.425 119 c N 1.053 119.592 118.600 -0.102 0.000 2.562 119 c HA 0.890 5.460 4.570 -0.001 0.000 0.332 119 c C 0.019 174.008 174.090 -0.169 0.000 1.201 119 c CA -0.495 55.738 56.329 -0.160 0.000 1.803 119 c CB 1.646 44.181 42.510 0.040 0.000 2.328 119 c HN 0.930 nan 8.230 nan 0.000 0.500 120 Q N -0.313 119.182 119.800 -0.509 0.000 2.501 120 Q HA 0.532 4.872 4.340 -0.001 0.000 0.288 120 Q C -1.507 174.019 176.000 -0.789 0.000 1.051 120 Q CA -0.443 55.014 55.803 -0.576 0.000 0.788 120 Q CB 2.393 30.767 28.738 -0.607 0.000 1.469 120 Q HN 0.816 nan 8.270 nan 0.000 0.416 121 C N 2.632 121.441 119.300 -0.819 0.000 2.316 121 C HA 0.624 5.083 4.460 -0.001 0.000 0.324 121 C C -0.904 173.952 174.990 -0.223 0.000 1.226 121 C CA -0.355 58.252 59.018 -0.683 0.000 1.450 121 C CB -0.791 26.367 27.740 -0.970 0.000 2.123 121 C HN 0.648 nan 8.230 nan 0.000 0.454 122 L N 6.594 127.760 121.223 -0.096 0.000 2.334 122 L HA 0.849 5.189 4.340 -0.001 0.000 0.275 122 L C 0.057 177.089 176.870 0.270 0.000 1.036 122 L CA -0.518 54.358 54.840 0.061 0.000 0.807 122 L CB 1.642 43.581 42.059 -0.200 0.000 1.231 122 L HN 0.587 nan 8.230 nan 0.000 0.438 123 V N -0.836 119.390 119.914 0.520 0.000 3.040 123 V HA 0.551 4.671 4.120 -0.001 0.000 0.312 123 V C 0.601 177.100 176.094 0.674 0.000 1.115 123 V CA -0.977 61.669 62.300 0.577 0.000 0.998 123 V CB 2.195 34.216 31.823 0.330 0.000 1.042 123 V HN 0.645 nan 8.190 nan 0.000 0.433 124 R N 0.962 121.679 120.500 0.362 0.000 2.062 124 R HA 0.065 4.405 4.340 -0.001 0.000 0.229 124 R C 1.132 177.572 176.300 0.233 0.000 1.128 124 R CA 1.680 57.790 56.100 0.018 0.000 0.960 124 R CB -0.487 29.709 30.300 -0.172 0.000 0.855 124 R HN 1.001 nan 8.270 nan 0.000 0.432 125 T N -0.357 114.293 114.554 0.160 0.000 2.927 125 T HA 0.331 4.680 4.350 -0.001 0.000 0.281 125 T C -2.290 172.198 174.700 -0.353 0.000 0.998 125 T CA -1.902 60.212 62.100 0.024 0.000 1.019 125 T CB 2.315 71.174 68.868 -0.016 0.000 1.061 125 T HN 0.004 nan 8.240 nan 0.000 0.518 126 P HA 0.284 nan 4.420 nan 0.000 0.226 126 P C -0.376 176.708 177.300 -0.359 0.000 1.758 126 P CA -0.169 62.393 63.100 -0.897 0.000 0.896 126 P CB -0.079 31.128 31.700 -0.821 0.000 1.784 127 E N -0.783 119.289 120.200 -0.213 0.000 2.390 127 E HA 0.492 4.841 4.350 -0.001 0.000 0.249 127 E C -0.611 175.962 176.600 -0.046 0.000 0.981 127 E CA -1.325 55.018 56.400 -0.096 0.000 0.860 127 E CB 1.637 31.306 29.700 -0.051 0.000 1.278 127 E HN -0.187 nan 8.360 nan 0.000 0.416 128 V N 1.738 121.646 119.914 -0.011 0.000 2.326 128 V HA 0.116 4.236 4.120 -0.001 0.000 0.281 128 V C -0.825 175.285 176.094 0.026 0.000 1.015 128 V CA -0.598 61.713 62.300 0.018 0.000 0.823 128 V CB 1.260 33.096 31.823 0.022 0.000 1.009 128 V HN 0.517 nan 8.190 nan 0.000 0.436 129 D N 3.536 123.961 120.400 0.041 0.000 2.313 129 D HA 0.203 4.843 4.640 -0.001 0.000 0.239 129 D C 0.734 177.050 176.300 0.027 0.000 1.142 129 D CA -0.192 53.832 54.000 0.040 0.000 0.847 129 D CB 1.609 42.448 40.800 0.066 0.000 1.082 129 D HN 0.478 nan 8.370 nan 0.000 0.480 130 D N 2.810 123.221 120.400 0.019 0.000 2.183 130 D HA -0.117 4.523 4.640 -0.001 0.000 0.203 130 D C 1.311 177.609 176.300 -0.003 0.000 0.969 130 D CA 0.820 54.828 54.000 0.013 0.000 0.842 130 D CB 0.446 41.253 40.800 0.011 0.000 0.957 130 D HN 0.629 nan 8.370 nan 0.000 0.484 131 E N 0.801 120.994 120.200 -0.011 0.000 2.106 131 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 131 E C 2.097 178.630 176.600 -0.111 0.000 0.984 131 E CA 0.774 57.149 56.400 -0.041 0.000 0.806 131 E CB 0.057 29.743 29.700 -0.024 0.000 0.750 131 E HN 0.158 nan 8.360 nan 0.000 0.458 132 A N 1.303 124.050 122.820 -0.121 0.000 1.855 132 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 132 A C 2.202 179.727 177.584 -0.098 0.000 1.191 132 A CA 0.970 52.867 52.037 -0.234 0.000 0.613 132 A CB -0.708 18.224 19.000 -0.114 0.000 0.829 132 A HN 0.121 nan 8.150 nan 0.000 0.442 133 L N -0.581 120.646 121.223 0.006 0.000 2.127 133 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 133 L C 2.582 179.509 176.870 0.096 0.000 1.089 133 L CA 1.757 56.666 54.840 0.114 0.000 0.757 133 L CB -0.482 41.637 42.059 0.100 0.000 0.899 133 L HN 0.574 nan 8.230 nan 0.000 0.434 134 E N 0.545 120.755 120.200 0.017 0.000 2.031 134 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 134 E C 2.189 178.783 176.600 -0.010 0.000 0.994 134 E CA 1.383 57.780 56.400 -0.004 0.000 0.800 134 E CB 0.097 29.782 29.700 -0.024 0.000 0.752 134 E HN 0.373 nan 8.360 nan 0.000 0.447 135 K N -0.314 120.058 120.400 -0.046 0.000 2.097 135 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 135 K C 2.017 178.645 176.600 0.047 0.000 1.049 135 K CA 1.104 57.363 56.287 -0.047 0.000 0.933 135 K CB -0.252 32.144 32.500 -0.173 0.000 0.717 135 K HN 0.147 nan 8.250 nan 0.000 0.442 136 F N 2.594 122.481 119.950 -0.105 0.000 2.186 136 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 136 F C 1.545 177.314 175.800 -0.052 0.000 1.090 136 F CA 1.438 59.397 58.000 -0.069 0.000 1.307 136 F CB -0.144 38.821 39.000 -0.058 0.000 1.019 136 F HN 0.006 nan 8.300 nan 0.000 0.489 137 D N 0.175 120.505 120.400 -0.117 0.000 2.149 137 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 137 D C 2.194 178.400 176.300 -0.158 0.000 0.972 137 D CA 1.061 54.931 54.000 -0.215 0.000 0.835 137 D CB -0.211 40.525 40.800 -0.106 0.000 0.966 137 D HN 0.305 nan 8.370 nan 0.000 0.476 138 K N 0.757 121.106 120.400 -0.084 0.000 2.057 138 K HA -0.049 4.271 4.320 -0.001 0.000 0.207 138 K C 2.045 178.606 176.600 -0.065 0.000 1.049 138 K CA 1.256 57.507 56.287 -0.059 0.000 0.931 138 K CB -0.047 32.435 32.500 -0.031 0.000 0.714 138 K HN 0.005 nan 8.250 nan 0.000 0.440 139 A N 0.740 123.523 122.820 -0.061 0.000 2.066 139 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 139 A C 1.971 179.490 177.584 -0.109 0.000 1.157 139 A CA 0.806 52.814 52.037 -0.048 0.000 0.670 139 A CB -0.300 18.709 19.000 0.016 0.000 0.804 139 A HN 0.276 nan 8.150 nan 0.000 0.453 140 L N -0.092 121.005 121.223 -0.210 0.000 2.270 140 L HA -0.044 4.296 4.340 -0.001 0.000 0.210 140 L C 2.447 179.213 176.870 -0.173 0.000 1.104 140 L CA 1.408 56.086 54.840 -0.271 0.000 0.804 140 L CB -0.205 41.553 42.059 -0.500 0.000 0.937 140 L HN 0.540 nan 8.230 nan 0.000 0.450 141 K N -0.271 120.050 120.400 -0.131 0.000 2.360 141 K HA -0.065 4.255 4.320 -0.001 0.000 0.201 141 K C 1.376 177.936 176.600 -0.066 0.000 1.046 141 K CA 1.247 57.481 56.287 -0.089 0.000 0.945 141 K CB -0.217 32.242 32.500 -0.069 0.000 0.750 141 K HN 0.276 nan 8.250 nan 0.000 0.464 142 A N 1.178 123.959 122.820 -0.064 0.000 2.308 142 A HA 0.301 4.620 4.320 -0.001 0.000 0.217 142 A C 0.502 178.055 177.584 -0.051 0.000 1.216 142 A CA -0.395 51.613 52.037 -0.047 0.000 0.864 142 A CB -0.009 18.970 19.000 -0.035 0.000 0.902 142 A HN 0.188 nan 8.150 nan 0.000 0.499 143 L N -0.228 120.952 121.223 -0.072 0.000 2.322 143 L HA 0.415 4.754 4.340 -0.001 0.000 0.269 143 L C -2.074 174.739 176.870 -0.095 0.000 1.012 143 L CA -2.210 52.581 54.840 -0.081 0.000 0.815 143 L CB 1.452 43.454 42.059 -0.095 0.000 1.295 143 L HN -0.048 nan 8.230 nan 0.000 0.438 144 P HA 0.155 nan 4.420 nan 0.000 0.212 144 P C -0.823 176.268 177.300 -0.349 0.000 1.816 144 P CA -0.245 62.747 63.100 -0.180 0.000 0.944 144 P CB 0.228 31.823 31.700 -0.175 0.000 1.896 145 M N 1.284 120.755 119.600 -0.216 0.000 2.233 145 M HA 0.165 4.645 4.480 -0.001 0.000 0.350 145 M C 0.993 177.246 176.300 -0.079 0.000 1.176 145 M CA 0.093 55.273 55.300 -0.200 0.000 1.150 145 M CB -0.150 32.371 32.600 -0.132 0.000 1.530 145 M HN 0.185 nan 8.290 nan 0.000 0.459 146 H N 1.314 120.360 119.070 -0.041 0.000 3.058 146 H HA 0.512 5.067 4.556 -0.000 0.000 0.266 146 H C -0.475 174.834 175.328 -0.032 0.000 1.135 146 H CA -0.017 56.010 56.048 -0.034 0.000 1.174 146 H CB 1.154 30.900 29.762 -0.026 0.000 1.581 146 H HN 0.593 nan 8.280 nan 0.000 0.553 147 I N 0.444 121.059 120.570 0.074 0.000 2.722 147 I HA 0.437 4.607 4.170 -0.001 0.000 0.295 147 I C -1.316 174.807 176.117 0.010 0.000 1.161 147 I CA -0.830 60.490 61.300 0.034 0.000 1.032 147 I CB 2.206 40.225 38.000 0.032 0.000 1.244 147 I HN -0.148 nan 8.210 nan 0.000 0.421 148 R N 8.154 128.655 120.500 0.002 0.000 2.531 148 R HA 0.510 4.850 4.340 -0.001 0.000 0.293 148 R C -2.392 173.907 176.300 -0.001 0.000 1.124 148 R CA -0.504 55.601 56.100 0.007 0.000 0.945 148 R CB 1.409 31.699 30.300 -0.017 0.000 1.195 148 R HN 0.673 nan 8.270 nan 0.000 0.433 149 L N 2.590 123.820 121.223 0.012 0.000 2.331 149 L HA 0.625 4.965 4.340 -0.001 0.000 0.275 149 L C 0.045 176.874 176.870 -0.069 0.000 1.022 149 L CA -0.855 53.928 54.840 -0.095 0.000 0.812 149 L CB 2.111 44.085 42.059 -0.142 0.000 1.257 149 L HN 0.655 nan 8.230 nan 0.000 0.435 150 S N 0.536 116.104 115.700 -0.220 0.000 2.549 150 S HA 0.797 5.267 4.470 -0.001 0.000 0.280 150 S C -1.013 173.440 174.600 -0.245 0.000 1.109 150 S CA -0.783 57.386 58.200 -0.053 0.000 0.905 150 S CB 1.716 64.934 63.200 0.029 0.000 1.081 150 S HN 0.275 nan 8.310 nan 0.000 0.477 151 F N 1.545 121.568 119.950 0.122 0.000 2.556 151 F HA 0.597 5.124 4.527 -0.000 0.000 0.327 151 F C 0.425 176.252 175.800 0.044 0.000 1.059 151 F CA -0.845 57.222 58.000 0.112 0.000 0.953 151 F CB 1.480 40.605 39.000 0.208 0.000 1.227 151 F HN 0.785 nan 8.300 nan 0.000 0.478 152 N N 0.521 119.338 118.700 0.196 0.000 2.489 152 N HA 0.482 5.222 4.740 -0.001 0.000 0.284 152 N C -2.583 172.947 175.510 0.034 0.000 1.158 152 N CA -1.939 51.161 53.050 0.083 0.000 0.965 152 N CB 0.862 39.378 38.487 0.047 0.000 1.195 152 N HN 0.088 nan 8.380 nan 0.000 0.506 153 P HA -0.201 nan 4.420 nan 0.000 0.216 153 P C 0.824 178.076 177.300 -0.080 0.000 1.157 153 P CA 2.103 65.155 63.100 -0.079 0.000 0.880 153 P CB -0.094 31.565 31.700 -0.069 0.000 0.791 154 T N -0.755 113.776 114.554 -0.039 0.000 2.759 154 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 154 T C 1.813 176.489 174.700 -0.040 0.000 1.042 154 T CA 1.434 63.516 62.100 -0.030 0.000 1.140 154 T CB -0.719 68.145 68.868 -0.006 0.000 0.864 154 T HN 0.350 nan 8.240 nan 0.000 0.455 155 Q N 0.279 120.062 119.800 -0.030 0.000 2.123 155 Q HA 0.142 4.482 4.340 -0.001 0.000 0.199 155 Q C 2.319 178.126 176.000 -0.321 0.000 0.966 155 Q CA 0.775 56.546 55.803 -0.053 0.000 0.845 155 Q CB -0.323 28.496 28.738 0.134 0.000 0.907 155 Q HN 0.462 nan 8.270 nan 0.000 0.439 156 L N 0.822 121.839 121.223 -0.343 0.000 2.265 156 L HA -0.135 4.205 4.340 -0.001 0.000 0.215 156 L C 1.365 178.148 176.870 -0.146 0.000 1.117 156 L CA 0.641 55.217 54.840 -0.439 0.000 0.782 156 L CB -0.066 41.823 42.059 -0.283 0.000 0.914 156 L HN 0.161 nan 8.230 nan 0.000 0.441 157 E N 0.072 120.213 120.200 -0.098 0.000 2.394 157 E HA 0.140 4.490 4.350 -0.001 0.000 0.191 157 E C -0.117 176.483 176.600 -0.000 0.000 1.044 157 E CA 0.200 56.604 56.400 0.007 0.000 0.939 157 E CB 0.357 30.052 29.700 -0.007 0.000 1.089 157 E HN 0.334 nan 8.360 nan 0.000 0.456 158 E N 0.694 120.873 120.200 -0.035 0.000 2.288 158 E HA 0.229 4.578 4.350 -0.001 0.000 0.268 158 E C -0.142 176.472 176.600 0.024 0.000 0.885 158 E CA -0.664 55.737 56.400 0.000 0.000 0.767 158 E CB 1.519 31.222 29.700 0.005 0.000 1.220 158 E HN 0.023 nan 8.360 nan 0.000 0.427 159 Q N 0.400 120.218 119.800 0.030 0.000 2.271 159 Q HA 0.063 4.403 4.340 -0.001 0.000 0.273 159 Q C 0.072 176.082 176.000 0.017 0.000 1.051 159 Q CA 0.222 56.040 55.803 0.025 0.000 0.901 159 Q CB 0.222 28.967 28.738 0.012 0.000 1.174 159 Q HN 0.690 nan 8.270 nan 0.000 0.385 160 c N 2.684 121.229 118.600 -0.091 0.000 4.392 160 c HA -0.170 4.400 4.570 -0.001 0.000 0.280 160 c C 0.038 173.808 174.090 -0.533 0.000 1.381 160 c CA 0.462 56.566 56.329 -0.374 0.000 1.871 160 c CB -2.645 39.964 42.510 0.165 0.000 1.323 160 c HN 1.078 nan 8.230 nan 0.000 0.772 161 H N -2.089 116.675 119.070 -0.511 0.000 2.748 161 H HA -0.119 4.436 4.556 -0.001 0.000 0.322 161 H C 0.538 175.815 175.328 -0.085 0.000 1.208 161 H CA 1.654 57.508 56.048 -0.324 0.000 1.151 161 H CB -1.708 27.721 29.762 -0.555 0.000 1.505 161 H HN 0.914 nan 8.280 nan 0.000 0.429 162 I N 0.000 120.614 120.570 0.074 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 162 I CA 0.000 61.355 61.300 0.092 0.000 1.566 162 I CB 0.000 38.046 38.000 0.077 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494