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 2a5g_1_A DATA FIRST_RESID 12 DATA SEQUENCE KEMRILMLGL DAAGKTTILY KLKLGQSVTT IPTVGFNVET VTYKNVKFNV DATA SEQUENCE WDVGGLDKIR PLWRHYYTGT QGLIFVVDCA DRDRIDEARQ ELHRIINDRE DATA SEQUENCE MRDAIILIFA NKQDLPDAMK PHEIQEKLGL TRIRDRNWYV QPSCATSGDG DATA SEQUENCE LYEGLTWLTS NY 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.530 176.600 -0.117 0.000 0.988 12 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 12 K CB 0.000 32.437 32.500 -0.104 0.000 1.064 13 E N 1.796 121.944 120.200 -0.087 0.000 2.134 13 E HA 0.755 5.484 4.350 0.631 0.000 0.278 13 E C -0.047 176.503 176.600 -0.084 0.000 0.959 13 E CA -0.240 56.110 56.400 -0.084 0.000 0.783 13 E CB 1.308 30.993 29.700 -0.025 0.000 1.095 13 E HN 1.171 nan 8.360 nan 0.000 0.399 14 M N 2.779 122.296 119.600 -0.138 0.000 2.227 14 M HA 0.474 5.332 4.480 0.631 0.000 0.335 14 M C -0.228 176.109 176.300 0.061 0.000 1.053 14 M CA -0.556 54.703 55.300 -0.068 0.000 0.973 14 M CB 1.391 33.898 32.600 -0.155 0.000 1.623 14 M HN 0.459 nan 8.290 nan 0.000 0.434 15 R N 4.994 125.560 120.500 0.110 0.000 2.216 15 R HA 0.426 5.144 4.340 0.631 0.000 0.332 15 R C -1.151 175.282 176.300 0.222 0.000 1.056 15 R CA -0.338 55.877 56.100 0.192 0.000 0.901 15 R CB 0.507 30.913 30.300 0.176 0.000 1.039 15 R HN 0.676 nan 8.270 nan 0.000 0.456 16 I N 5.444 126.185 120.570 0.285 0.000 2.377 16 I HA 0.233 4.782 4.170 0.631 0.000 0.293 16 I C -0.410 175.869 176.117 0.270 0.000 0.987 16 I CA -1.006 60.450 61.300 0.259 0.000 1.185 16 I CB 1.478 39.639 38.000 0.267 0.000 1.341 16 I HN 0.455 nan 8.210 nan 0.000 0.455 17 L N 7.608 128.942 121.223 0.186 0.000 2.294 17 L HA 0.511 5.229 4.340 0.631 0.000 0.283 17 L C -0.437 176.471 176.870 0.064 0.000 1.015 17 L CA -0.282 54.645 54.840 0.145 0.000 0.831 17 L CB 1.185 43.308 42.059 0.107 0.000 1.217 17 L HN 0.622 nan 8.230 nan 0.000 0.420 18 M N 5.216 124.835 119.600 0.031 0.000 2.061 18 M HA 0.495 5.354 4.480 0.631 0.000 0.346 18 M C -1.598 174.594 176.300 -0.181 0.000 1.112 18 M CA -0.277 54.999 55.300 -0.041 0.000 1.021 18 M CB 0.547 33.133 32.600 -0.023 0.000 1.530 18 M HN 0.546 nan 8.290 nan 0.000 0.437 19 L N 3.689 124.738 121.223 -0.291 0.000 2.235 19 L HA 1.064 5.782 4.340 0.631 0.000 0.260 19 L C 0.135 176.576 176.870 -0.714 0.000 1.025 19 L CA -0.447 54.031 54.840 -0.604 0.000 0.836 19 L CB 2.170 43.714 42.059 -0.858 0.000 1.395 19 L HN 0.806 nan 8.230 nan 0.000 0.443 20 G N -0.609 107.708 108.800 -0.804 0.000 2.347 20 G HA2 0.199 4.537 3.960 0.631 0.000 0.321 20 G HA3 0.199 4.537 3.960 0.631 0.000 0.321 20 G C -1.613 173.225 174.900 -0.102 0.000 1.412 20 G CA -1.066 43.517 45.100 -0.861 0.000 0.990 20 G HN 0.531 nan 8.290 nan 0.000 0.637 21 L N 1.025 122.240 121.223 -0.013 0.000 2.476 21 L HA 0.261 4.979 4.340 0.631 0.000 0.264 21 L C 0.900 177.813 176.870 0.072 0.000 1.224 21 L CA -0.705 54.217 54.840 0.137 0.000 0.821 21 L CB 0.199 42.328 42.059 0.118 0.000 1.101 21 L HN 0.783 nan 8.230 nan 0.000 0.488 22 D N 1.010 121.463 120.400 0.088 0.000 2.423 22 D HA 0.136 5.154 4.640 0.631 0.000 0.238 22 D C 0.748 177.062 176.300 0.024 0.000 1.142 22 D CA 0.407 54.441 54.000 0.056 0.000 0.884 22 D CB 1.084 41.916 40.800 0.053 0.000 1.199 22 D HN 0.787 nan 8.370 nan 0.000 0.438 23 A N 0.600 123.426 122.820 0.010 0.000 3.172 23 A HA -0.193 4.505 4.320 0.631 0.000 0.263 23 A C 1.627 179.199 177.584 -0.020 0.000 1.215 23 A CA 1.357 53.392 52.037 -0.003 0.000 1.065 23 A CB -2.061 16.941 19.000 0.002 0.000 1.148 23 A HN 1.145 nan 8.150 nan 0.000 0.904 24 A N -1.178 121.621 122.820 -0.035 0.000 2.014 24 A HA 0.462 5.160 4.320 0.631 0.000 0.218 24 A C 2.541 180.082 177.584 -0.071 0.000 1.163 24 A CA 2.048 54.048 52.037 -0.061 0.000 0.652 24 A CB -0.558 18.373 19.000 -0.115 0.000 0.808 24 A HN 2.746 nan 8.150 nan 0.000 0.449 25 G N -1.072 107.686 108.800 -0.070 0.000 2.151 25 G HA2 -0.174 4.164 3.960 0.631 0.000 0.156 25 G HA3 -0.174 4.164 3.960 0.631 0.000 0.156 25 G C 0.671 175.505 174.900 -0.110 0.000 1.017 25 G CA 0.486 45.536 45.100 -0.083 0.000 0.686 25 G HN 0.449 nan 8.290 nan 0.000 0.503 26 K N -0.391 119.951 120.400 -0.098 0.000 2.001 26 K HA -0.030 4.668 4.320 0.631 0.000 0.208 26 K C 2.525 179.064 176.600 -0.103 0.000 1.048 26 K CA 1.812 58.033 56.287 -0.111 0.000 0.932 26 K CB -0.271 32.168 32.500 -0.101 0.000 0.715 26 K HN 0.282 nan 8.250 nan 0.000 0.437 27 T N 0.948 115.472 114.554 -0.050 0.000 2.867 27 T HA -0.097 4.631 4.350 0.631 0.000 0.268 27 T C 1.888 176.607 174.700 0.031 0.000 1.057 27 T CA 1.625 63.727 62.100 0.003 0.000 1.136 27 T CB -0.321 68.596 68.868 0.083 0.000 0.874 27 T HN 0.278 nan 8.240 nan 0.000 0.466 28 T N 2.153 116.698 114.554 -0.015 0.000 2.746 28 T HA 0.036 4.764 4.350 0.631 0.000 0.267 28 T C 1.962 176.606 174.700 -0.093 0.000 1.039 28 T CA 0.871 62.953 62.100 -0.030 0.000 1.142 28 T CB -0.347 68.485 68.868 -0.060 0.000 0.866 28 T HN 0.335 nan 8.240 nan 0.000 0.444 29 I N 0.496 120.961 120.570 -0.175 0.000 2.202 29 I HA -0.114 4.435 4.170 0.631 0.000 0.242 29 I C 2.333 178.296 176.117 -0.258 0.000 1.091 29 I CA 0.725 61.856 61.300 -0.282 0.000 1.368 29 I CB -0.351 37.411 38.000 -0.397 0.000 1.058 29 I HN 0.154 nan 8.210 nan 0.000 0.410 30 L N 0.388 121.462 121.223 -0.249 0.000 1.990 30 L HA -0.270 4.448 4.340 0.631 0.000 0.213 30 L C 2.149 178.799 176.870 -0.366 0.000 1.072 30 L CA 2.202 56.831 54.840 -0.351 0.000 0.755 30 L CB -0.816 40.947 42.059 -0.493 0.000 0.889 30 L HN 0.187 nan 8.230 nan 0.000 0.432 31 Y N -1.161 119.082 120.300 -0.096 0.000 2.523 31 Y HA 0.019 4.940 4.550 0.618 0.000 0.279 31 Y C 2.348 178.202 175.900 -0.076 0.000 1.139 31 Y CA 0.679 58.736 58.100 -0.073 0.000 1.296 31 Y CB -0.315 38.108 38.460 -0.062 0.000 1.045 31 Y HN 0.193 nan 8.280 nan 0.000 0.538 32 K N 0.871 121.270 120.400 -0.002 0.000 2.057 32 K HA -0.064 4.634 4.320 0.631 0.000 0.206 32 K C 1.631 178.192 176.600 -0.066 0.000 1.050 32 K CA 1.400 57.656 56.287 -0.051 0.000 0.935 32 K CB -0.506 31.915 32.500 -0.132 0.000 0.715 32 K HN 0.297 nan 8.250 nan 0.000 0.439 33 L N 0.137 121.272 121.223 -0.146 0.000 2.072 33 L HA -0.088 4.630 4.340 0.631 0.000 0.205 33 L C 2.357 179.233 176.870 0.010 0.000 1.079 33 L CA 1.163 55.922 54.840 -0.135 0.000 0.752 33 L CB -0.427 41.479 42.059 -0.254 0.000 0.906 33 L HN 0.126 nan 8.230 nan 0.000 0.436 34 K N 0.866 121.264 120.400 -0.003 0.000 2.031 34 K HA -0.056 4.642 4.320 0.631 0.000 0.205 34 K C 1.775 178.435 176.600 0.100 0.000 1.049 34 K CA 1.592 57.911 56.287 0.053 0.000 0.939 34 K CB -0.133 32.394 32.500 0.045 0.000 0.717 34 K HN 0.177 nan 8.250 nan 0.000 0.438 35 L N -1.597 119.696 121.223 0.117 0.000 2.590 35 L HA 0.304 5.023 4.340 0.631 0.000 0.227 35 L C 1.118 178.028 176.870 0.067 0.000 1.099 35 L CA 0.332 55.226 54.840 0.091 0.000 0.872 35 L CB 0.174 42.284 42.059 0.085 0.000 1.088 35 L HN 0.516 nan 8.230 nan 0.000 0.479 36 G N 1.019 109.861 108.800 0.071 0.000 2.159 36 G HA2 -0.271 4.068 3.960 0.631 0.000 0.256 36 G HA3 -0.271 4.068 3.960 0.631 0.000 0.256 36 G C 0.123 175.048 174.900 0.042 0.000 0.977 36 G CA 0.511 45.652 45.100 0.069 0.000 0.652 36 G HN 0.534 nan 8.290 nan 0.000 0.531 37 Q N -0.507 119.312 119.800 0.031 0.000 2.345 37 Q HA 0.667 5.386 4.340 0.631 0.000 0.275 37 Q C -0.246 175.758 176.000 0.007 0.000 1.063 37 Q CA -0.301 55.510 55.803 0.013 0.000 0.819 37 Q CB 1.656 30.398 28.738 0.006 0.000 1.356 37 Q HN 0.845 nan 8.270 nan 0.000 0.418 38 S N 1.085 116.779 115.700 -0.009 0.000 2.505 38 S HA 0.503 5.352 4.470 0.631 0.000 0.276 38 S C 0.429 175.019 174.600 -0.017 0.000 1.274 38 S CA -0.336 57.855 58.200 -0.015 0.000 1.053 38 S CB 0.676 63.858 63.200 -0.030 0.000 0.919 38 S HN 0.830 nan 8.310 nan 0.000 0.490 39 V N 0.622 120.526 119.914 -0.017 0.000 2.994 39 V HA 0.675 5.173 4.120 0.631 0.000 0.318 39 V C 0.176 176.245 176.094 -0.041 0.000 1.085 39 V CA -0.959 61.315 62.300 -0.043 0.000 0.998 39 V CB 1.043 32.811 31.823 -0.091 0.000 1.063 39 V HN 0.838 nan 8.190 nan 0.000 0.447 40 T N 3.330 117.855 114.554 -0.049 0.000 2.853 40 T HA 0.415 5.143 4.350 0.631 0.000 0.298 40 T C 0.467 175.139 174.700 -0.047 0.000 0.978 40 T CA 0.621 62.696 62.100 -0.042 0.000 1.152 40 T CB 0.107 68.950 68.868 -0.041 0.000 0.914 40 T HN 1.231 nan 8.240 nan 0.000 0.539 41 T N 1.019 115.556 114.554 -0.029 0.000 2.949 41 T HA 0.754 5.482 4.350 0.631 0.000 0.287 41 T C -0.298 174.392 174.700 -0.016 0.000 1.034 41 T CA -1.019 61.070 62.100 -0.019 0.000 1.018 41 T CB 1.315 70.186 68.868 0.006 0.000 1.135 41 T HN 0.562 nan 8.240 nan 0.000 0.532 42 I N 1.121 121.686 120.570 -0.009 0.000 2.509 42 I HA 0.465 5.013 4.170 0.631 0.000 0.293 42 I C -2.492 173.630 176.117 0.008 0.000 1.020 42 I CA -3.095 58.202 61.300 -0.006 0.000 1.088 42 I CB 2.221 40.213 38.000 -0.013 0.000 1.267 42 I HN 0.523 nan 8.210 nan 0.000 0.430 43 P HA 0.004 nan 4.420 nan 0.000 0.256 43 P C -0.946 176.373 177.300 0.031 0.000 1.173 43 P CA 0.314 63.427 63.100 0.022 0.000 0.768 43 P CB -0.067 31.644 31.700 0.019 0.000 0.758 44 T N 2.129 116.711 114.554 0.046 0.000 2.752 44 T HA 0.163 4.892 4.350 0.631 0.000 0.295 44 T C 1.496 176.244 174.700 0.080 0.000 0.923 44 T CA -0.410 61.725 62.100 0.059 0.000 1.112 44 T CB 0.438 69.352 68.868 0.075 0.000 0.884 44 T HN 0.290 nan 8.240 nan 0.000 0.525 45 V N 1.281 121.237 119.914 0.071 0.000 3.565 45 V HA 0.427 4.926 4.120 0.631 0.000 0.260 45 V C 1.291 177.461 176.094 0.127 0.000 1.231 45 V CA 0.895 63.247 62.300 0.087 0.000 1.100 45 V CB -0.488 31.370 31.823 0.059 0.000 0.807 45 V HN 0.787 nan 8.190 nan 0.000 0.454 46 G N 1.104 109.975 108.800 0.119 0.000 3.387 46 G HA2 0.576 4.915 3.960 0.631 0.000 0.195 46 G HA3 0.576 4.915 3.960 0.631 0.000 0.195 46 G C -0.328 174.750 174.900 0.297 0.000 1.853 46 G CA 0.144 45.357 45.100 0.188 0.000 0.879 46 G HN 0.734 nan 8.290 nan 0.000 0.651 47 F N -1.680 118.353 119.950 0.138 0.000 2.668 47 F HA 0.692 5.288 4.527 0.116 0.000 0.309 47 F C -1.497 174.357 175.800 0.090 0.000 1.117 47 F CA -1.604 56.462 58.000 0.111 0.000 0.951 47 F CB 1.097 40.197 39.000 0.168 0.000 1.323 47 F HN 0.277 nan 8.300 nan 0.000 0.451 48 N N 0.917 119.730 118.700 0.189 0.000 2.314 48 N HA 0.668 5.786 4.740 0.631 0.000 0.294 48 N C -2.007 173.524 175.510 0.036 0.000 1.029 48 N CA -1.032 52.053 53.050 0.058 0.000 0.845 48 N CB 2.823 41.336 38.487 0.043 0.000 1.321 48 N HN 0.663 nan 8.380 nan 0.000 0.481 49 V N 1.824 121.681 119.914 -0.094 0.000 2.577 49 V HA 0.523 5.022 4.120 0.631 0.000 0.303 49 V C -1.405 174.506 176.094 -0.305 0.000 1.042 49 V CA -0.218 61.829 62.300 -0.421 0.000 0.872 49 V CB 1.555 32.789 31.823 -0.982 0.000 0.998 49 V HN 0.612 nan 8.190 nan 0.000 0.423 50 E N 3.010 123.025 120.200 -0.309 0.000 2.356 50 E HA 0.464 5.192 4.350 0.631 0.000 0.275 50 E C -1.144 175.376 176.600 -0.134 0.000 0.904 50 E CA -0.589 55.700 56.400 -0.185 0.000 0.757 50 E CB 2.435 32.020 29.700 -0.193 0.000 1.232 50 E HN 0.619 nan 8.360 nan 0.000 0.442 51 T N 1.074 115.596 114.554 -0.054 0.000 2.743 51 T HA 0.418 5.146 4.350 0.631 0.000 0.292 51 T C -0.143 174.594 174.700 0.063 0.000 0.972 51 T CA -0.438 61.671 62.100 0.015 0.000 0.967 51 T CB 0.753 69.635 68.868 0.022 0.000 0.926 51 T HN 0.071 nan 8.240 nan 0.000 0.459 52 V N 3.394 123.387 119.914 0.131 0.000 2.459 52 V HA 0.527 5.025 4.120 0.631 0.000 0.295 52 V C 0.587 176.865 176.094 0.308 0.000 1.029 52 V CA -0.775 61.633 62.300 0.181 0.000 0.874 52 V CB 1.860 33.766 31.823 0.139 0.000 0.985 52 V HN 0.914 nan 8.190 nan 0.000 0.438 53 T N 4.311 119.022 114.554 0.263 0.000 2.837 53 T HA 0.628 5.357 4.350 0.631 0.000 0.285 53 T C -1.397 173.558 174.700 0.426 0.000 0.984 53 T CA -0.205 62.064 62.100 0.282 0.000 1.049 53 T CB 0.438 69.399 68.868 0.155 0.000 0.947 53 T HN 0.660 nan 8.240 nan 0.000 0.472 54 Y N 3.574 124.054 120.300 0.301 0.000 2.299 54 Y HA 0.304 5.233 4.550 0.631 0.000 0.318 54 Y C -0.142 175.906 175.900 0.247 0.000 1.205 54 Y CA -1.041 57.233 58.100 0.290 0.000 1.106 54 Y CB 0.868 39.571 38.460 0.406 0.000 1.246 54 Y HN 0.906 nan 8.280 nan 0.000 0.415 55 K N 4.655 124.824 120.400 -0.385 0.000 3.150 55 K HA -0.314 4.385 4.320 0.631 0.000 0.267 55 K C 0.090 176.608 176.600 -0.137 0.000 1.028 55 K CA 1.096 57.180 56.287 -0.338 0.000 0.753 55 K CB -1.110 31.108 32.500 -0.469 0.000 1.288 55 K HN 0.838 nan 8.250 nan 0.000 0.473 56 N N -0.951 117.703 118.700 -0.078 0.000 2.754 56 N HA -0.178 4.941 4.740 0.631 0.000 0.248 56 N C -1.487 173.971 175.510 -0.086 0.000 1.093 56 N CA 1.284 54.297 53.050 -0.062 0.000 0.699 56 N CB -0.330 38.116 38.487 -0.067 0.000 1.016 56 N HN 0.222 nan 8.380 nan 0.000 0.552 57 V N 0.214 120.069 119.914 -0.098 0.000 2.488 57 V HA 0.222 4.720 4.120 0.631 0.000 0.293 57 V C -0.137 175.773 176.094 -0.306 0.000 1.027 57 V CA -0.905 61.230 62.300 -0.275 0.000 0.862 57 V CB 1.806 33.342 31.823 -0.479 0.000 1.008 57 V HN 0.052 nan 8.190 nan 0.000 0.428 58 K N 4.781 125.053 120.400 -0.213 0.000 2.228 58 K HA 0.369 5.067 4.320 0.631 0.000 0.284 58 K C -0.435 176.084 176.600 -0.135 0.000 1.088 58 K CA -0.109 56.126 56.287 -0.088 0.000 0.941 58 K CB -0.308 32.173 32.500 -0.032 0.000 1.158 58 K HN 0.478 nan 8.250 nan 0.000 0.438 59 F N 2.529 122.527 119.950 0.080 0.000 2.439 59 F HA 0.157 5.060 4.527 0.627 0.000 0.356 59 F C 1.152 176.981 175.800 0.049 0.000 1.161 59 F CA -0.663 57.385 58.000 0.078 0.000 1.151 59 F CB 0.269 39.326 39.000 0.095 0.000 1.222 59 F HN 0.394 nan 8.300 nan 0.000 0.558 60 N N 3.773 122.583 118.700 0.183 0.000 2.508 60 N HA 0.145 5.263 4.740 0.631 0.000 0.253 60 N C -1.069 174.525 175.510 0.139 0.000 1.145 60 N CA -0.047 53.075 53.050 0.120 0.000 0.973 60 N CB 0.311 38.886 38.487 0.146 0.000 1.305 60 N HN 0.219 nan 8.380 nan 0.000 0.506 61 V N 3.275 123.210 119.914 0.035 0.000 2.432 61 V HA 0.324 4.823 4.120 0.631 0.000 0.275 61 V C -0.189 175.844 176.094 -0.101 0.000 1.043 61 V CA -0.663 61.662 62.300 0.042 0.000 0.925 61 V CB 0.252 32.071 31.823 -0.007 0.000 0.985 61 V HN 0.505 nan 8.190 nan 0.000 0.466 62 W N 2.823 124.123 121.300 0.000 0.000 2.429 62 W HA 0.527 5.497 4.660 0.516 0.000 0.314 62 W C -0.176 176.288 176.519 -0.092 0.000 1.062 62 W CA -0.485 56.838 57.345 -0.037 0.000 1.211 62 W CB 1.281 30.703 29.460 -0.063 0.000 1.305 62 W HN 0.580 nan 8.180 nan 0.000 0.476 63 D N 3.220 123.681 120.400 0.102 0.000 2.453 63 D HA 0.427 5.445 4.640 0.631 0.000 0.238 63 D C -1.292 175.046 176.300 0.063 0.000 1.088 63 D CA -0.305 53.708 54.000 0.021 0.000 0.854 63 D CB 0.996 41.770 40.800 -0.044 0.000 1.076 63 D HN 0.047 nan 8.370 nan 0.000 0.533 64 V N 2.754 122.663 119.914 -0.009 0.000 2.547 64 V HA 0.732 5.230 4.120 0.631 0.000 0.299 64 V C 1.403 177.607 176.094 0.183 0.000 1.040 64 V CA -0.876 61.457 62.300 0.056 0.000 0.913 64 V CB 1.718 33.495 31.823 -0.077 0.000 0.992 64 V HN 0.660 nan 8.190 nan 0.000 0.449 65 G N 1.927 110.878 108.800 0.252 0.000 2.432 65 G HA2 0.398 4.737 3.960 0.631 0.000 0.239 65 G HA3 0.398 4.737 3.960 0.631 0.000 0.239 65 G C 0.842 175.977 174.900 0.392 0.000 1.291 65 G CA 0.251 45.496 45.100 0.242 0.000 0.863 65 G HN 1.163 nan 8.290 nan 0.000 0.560 66 G N 1.313 110.293 108.800 0.300 0.000 3.233 66 G HA2 0.215 4.554 3.960 0.631 0.000 0.234 66 G HA3 0.215 4.554 3.960 0.631 0.000 0.234 66 G C 0.647 175.645 174.900 0.164 0.000 1.137 66 G CA -0.507 44.825 45.100 0.387 0.000 0.763 66 G HN 0.522 nan 8.290 nan 0.000 0.549 67 L N 1.880 123.155 121.223 0.088 0.000 2.490 67 L HA 0.041 4.759 4.340 0.631 0.000 0.274 67 L C 1.689 178.529 176.870 -0.049 0.000 1.201 67 L CA -0.237 54.616 54.840 0.023 0.000 0.869 67 L CB 0.887 42.960 42.059 0.023 0.000 1.123 67 L HN 0.335 nan 8.230 nan 0.000 0.484 68 D N 3.191 123.559 120.400 -0.054 0.000 2.172 68 D HA -0.278 4.741 4.640 0.631 0.000 0.196 68 D C 1.365 177.589 176.300 -0.127 0.000 0.999 68 D CA 1.771 55.710 54.000 -0.102 0.000 0.856 68 D CB -0.025 40.740 40.800 -0.057 0.000 0.934 68 D HN 0.559 nan 8.370 nan 0.000 0.453 69 K N 0.075 120.428 120.400 -0.078 0.000 2.097 69 K HA -0.021 4.677 4.320 0.631 0.000 0.205 69 K C 2.011 178.561 176.600 -0.082 0.000 1.050 69 K CA 1.168 57.416 56.287 -0.065 0.000 0.938 69 K CB -0.088 32.395 32.500 -0.029 0.000 0.718 69 K HN 0.406 nan 8.250 nan 0.000 0.442 70 I N -1.551 118.964 120.570 -0.093 0.000 3.928 70 I HA 0.075 4.623 4.170 0.631 0.000 0.335 70 I C 1.146 177.109 176.117 -0.256 0.000 1.325 70 I CA 0.368 61.621 61.300 -0.077 0.000 1.107 70 I CB -0.214 37.807 38.000 0.035 0.000 1.014 70 I HN -0.010 nan 8.210 nan 0.000 0.400 71 R N 1.796 121.994 120.500 -0.503 0.000 2.115 71 R HA 0.003 4.721 4.340 0.631 0.000 0.230 71 R C -0.578 175.317 176.300 -0.674 0.000 1.111 71 R CA 1.306 56.726 56.100 -1.134 0.000 0.976 71 R CB -1.382 28.232 30.300 -1.144 0.000 0.870 71 R HN 0.393 nan 8.270 nan 0.000 0.445 72 P HA -0.134 nan 4.420 nan 0.000 0.223 72 P C 0.853 178.085 177.300 -0.114 0.000 1.144 72 P CA 1.182 64.180 63.100 -0.171 0.000 0.783 72 P CB -0.002 31.642 31.700 -0.094 0.000 0.771 73 L N -3.248 117.958 121.223 -0.028 0.000 2.341 73 L HA -0.016 4.702 4.340 0.631 0.000 0.214 73 L C 2.110 179.143 176.870 0.271 0.000 1.115 73 L CA 0.458 55.414 54.840 0.193 0.000 0.820 73 L CB -0.813 41.414 42.059 0.281 0.000 0.944 73 L HN 0.025 nan 8.230 nan 0.000 0.452 74 W N 1.746 123.074 121.300 0.048 0.000 2.305 74 W HA -0.248 4.753 4.660 0.568 0.000 0.308 74 W C 2.803 179.070 176.519 -0.420 0.000 1.226 74 W CA 1.636 58.993 57.345 0.020 0.000 1.253 74 W CB -0.940 28.563 29.460 0.072 0.000 1.146 74 W HN 0.332 nan 8.180 nan 0.000 0.507 75 R N -0.382 119.807 120.500 -0.519 0.000 2.159 75 R HA -0.178 4.540 4.340 0.631 0.000 0.237 75 R C 1.495 177.216 176.300 -0.964 0.000 1.131 75 R CA 1.918 57.264 56.100 -1.255 0.000 0.982 75 R CB -1.343 28.549 30.300 -0.680 0.000 0.868 75 R HN 0.232 nan 8.270 nan 0.000 0.453 76 H N -0.700 118.111 119.070 -0.431 0.000 2.556 76 H HA 0.003 4.929 4.556 0.617 0.000 0.268 76 H C 0.160 175.101 175.328 -0.646 0.000 0.996 76 H CA 0.604 56.367 56.048 -0.473 0.000 1.157 76 H CB 0.070 29.543 29.762 -0.483 0.000 1.355 76 H HN 0.397 nan 8.280 nan 0.000 0.597 77 Y N -1.586 118.542 120.300 -0.285 0.000 2.612 77 Y HA 0.130 5.111 4.550 0.719 0.000 0.250 77 Y C 1.409 177.240 175.900 -0.115 0.000 1.175 77 Y CA -0.407 57.508 58.100 -0.309 0.000 1.205 77 Y CB 0.110 38.380 38.460 -0.318 0.000 1.201 77 Y HN 0.158 nan 8.280 nan 0.000 0.532 78 Y N 0.227 120.512 120.300 -0.026 0.000 2.269 78 Y HA -0.096 4.835 4.550 0.636 0.000 0.294 78 Y C 1.584 177.458 175.900 -0.044 0.000 1.120 78 Y CA 0.392 58.479 58.100 -0.021 0.000 1.159 78 Y CB -0.034 38.423 38.460 -0.006 0.000 1.024 78 Y HN -0.041 nan 8.280 nan 0.000 0.532 79 T N -0.360 114.253 114.554 0.097 0.000 2.849 79 T HA 0.154 4.882 4.350 0.631 0.000 0.289 79 T C 1.259 175.969 174.700 0.017 0.000 1.010 79 T CA 0.514 62.636 62.100 0.036 0.000 1.161 79 T CB 0.505 69.368 68.868 -0.010 0.000 0.989 79 T HN 0.672 nan 8.240 nan 0.000 0.523 80 G N 2.805 111.620 108.800 0.026 0.000 2.153 80 G HA2 -0.255 4.083 3.960 0.631 0.000 0.252 80 G HA3 -0.255 4.083 3.960 0.631 0.000 0.252 80 G C 0.160 175.084 174.900 0.041 0.000 0.994 80 G CA 0.106 45.222 45.100 0.027 0.000 0.698 80 G HN 1.108 nan 8.290 nan 0.000 0.521 81 T N 0.537 115.118 114.554 0.044 0.000 2.729 81 T HA 0.432 5.160 4.350 0.631 0.000 0.296 81 T C 1.360 176.089 174.700 0.048 0.000 0.928 81 T CA 0.188 62.324 62.100 0.060 0.000 1.045 81 T CB 1.329 70.236 68.868 0.064 0.000 0.902 81 T HN 0.426 nan 8.240 nan 0.000 0.500 82 Q N 1.699 121.538 119.800 0.066 0.000 2.402 82 Q HA 0.272 4.990 4.340 0.631 0.000 0.206 82 Q C 1.067 177.107 176.000 0.066 0.000 0.919 82 Q CA -0.167 55.666 55.803 0.050 0.000 0.923 82 Q CB 0.753 29.515 28.738 0.041 0.000 1.048 82 Q HN 0.750 nan 8.270 nan 0.000 0.515 83 G N 0.404 109.265 108.800 0.101 0.000 2.731 83 G HA2 0.513 4.851 3.960 0.631 0.000 0.298 83 G HA3 0.513 4.851 3.960 0.631 0.000 0.298 83 G C -2.186 172.789 174.900 0.126 0.000 1.424 83 G CA -0.572 44.606 45.100 0.131 0.000 1.029 83 G HN 0.000 nan 8.290 nan 0.000 0.518 84 L N 2.299 123.594 121.223 0.120 0.000 2.313 84 L HA 0.715 5.434 4.340 0.631 0.000 0.283 84 L C -0.602 176.338 176.870 0.116 0.000 1.013 84 L CA -0.850 54.046 54.840 0.094 0.000 0.816 84 L CB 1.227 43.315 42.059 0.049 0.000 1.236 84 L HN 0.436 nan 8.230 nan 0.000 0.419 85 I N 5.845 126.475 120.570 0.100 0.000 2.371 85 I HA 0.226 4.774 4.170 0.631 0.000 0.282 85 I C -1.063 175.113 176.117 0.098 0.000 1.031 85 I CA -0.350 61.008 61.300 0.097 0.000 1.180 85 I CB 0.850 38.929 38.000 0.133 0.000 1.336 85 I HN 0.520 nan 8.210 nan 0.000 0.467 86 F N 7.658 127.584 119.950 -0.041 0.000 2.371 86 F HA 0.425 5.334 4.527 0.637 0.000 0.363 86 F C -0.087 175.718 175.800 0.008 0.000 1.122 86 F CA -0.430 57.538 58.000 -0.053 0.000 1.129 86 F CB 0.882 39.833 39.000 -0.083 0.000 1.173 86 F HN 0.034 nan 8.300 nan 0.000 0.489 87 V N 6.669 126.407 119.914 -0.292 0.000 2.509 87 V HA 0.482 4.981 4.120 0.631 0.000 0.284 87 V C -0.381 175.590 176.094 -0.204 0.000 1.047 87 V CA -0.647 61.583 62.300 -0.117 0.000 0.952 87 V CB 1.354 33.108 31.823 -0.115 0.000 0.988 87 V HN 0.501 nan 8.190 nan 0.000 0.469 88 V N 2.765 122.672 119.914 -0.012 0.000 2.656 88 V HA 0.401 4.899 4.120 0.631 0.000 0.307 88 V C -0.559 175.540 176.094 0.008 0.000 1.051 88 V CA -0.767 61.548 62.300 0.024 0.000 0.893 88 V CB 2.114 34.009 31.823 0.120 0.000 0.999 88 V HN 0.877 nan 8.190 nan 0.000 0.426 89 D N 2.171 122.572 120.400 0.002 0.000 2.339 89 D HA 0.197 5.215 4.640 0.631 0.000 0.241 89 D C 0.720 177.022 176.300 0.003 0.000 1.183 89 D CA -0.125 53.873 54.000 -0.004 0.000 0.859 89 D CB 1.413 42.209 40.800 -0.006 0.000 1.067 89 D HN 0.597 nan 8.370 nan 0.000 0.484 90 C N 3.329 122.626 119.300 -0.005 0.000 2.514 90 C HA 0.197 5.035 4.460 0.631 0.000 0.271 90 C C 2.333 177.315 174.990 -0.014 0.000 1.399 90 C CA 0.500 59.511 59.018 -0.011 0.000 1.765 90 C CB -1.027 26.700 27.740 -0.021 0.000 1.893 90 C HN 0.769 nan 8.230 nan 0.000 0.531 91 A N 0.010 122.824 122.820 -0.011 0.000 2.016 91 A HA -0.042 4.656 4.320 0.631 0.000 0.217 91 A C 0.874 178.455 177.584 -0.006 0.000 1.162 91 A CA 1.065 53.096 52.037 -0.010 0.000 0.662 91 A CB -0.249 18.745 19.000 -0.010 0.000 0.812 91 A HN 0.496 nan 8.150 nan 0.000 0.450 92 D N -0.110 120.289 120.400 -0.001 0.000 2.422 92 D HA 0.260 5.279 4.640 0.631 0.000 0.227 92 D C 1.040 177.344 176.300 0.007 0.000 1.190 92 D CA -0.134 53.868 54.000 0.004 0.000 0.905 92 D CB 0.288 41.093 40.800 0.009 0.000 1.034 92 D HN 0.256 nan 8.370 nan 0.000 0.507 93 R N 2.107 122.609 120.500 0.003 0.000 2.246 93 R HA 0.011 4.730 4.340 0.631 0.000 0.199 93 R C 0.684 176.988 176.300 0.006 0.000 0.984 93 R CA 0.192 56.293 56.100 0.002 0.000 1.015 93 R CB 0.430 30.729 30.300 -0.003 0.000 0.930 93 R HN 0.333 nan 8.270 nan 0.000 0.475 94 D N 0.911 121.316 120.400 0.007 0.000 2.144 94 D HA -0.112 4.906 4.640 0.631 0.000 0.199 94 D C 1.180 177.489 176.300 0.015 0.000 0.984 94 D CA 1.260 55.265 54.000 0.009 0.000 0.834 94 D CB 0.099 40.904 40.800 0.008 0.000 0.955 94 D HN 0.126 nan 8.370 nan 0.000 0.465 95 R N -0.212 120.302 120.500 0.023 0.000 2.546 95 R HA 0.204 4.922 4.340 0.631 0.000 0.320 95 R C 1.250 177.581 176.300 0.052 0.000 1.021 95 R CA -0.230 55.892 56.100 0.037 0.000 1.088 95 R CB 0.441 30.767 30.300 0.043 0.000 1.278 95 R HN 0.064 nan 8.270 nan 0.000 0.557 96 I N 2.211 122.803 120.570 0.037 0.000 2.315 96 I HA -0.195 4.353 4.170 0.631 0.000 0.248 96 I C 2.045 178.185 176.117 0.038 0.000 1.117 96 I CA 2.176 63.501 61.300 0.042 0.000 1.404 96 I CB -0.290 37.721 38.000 0.018 0.000 1.071 96 I HN 0.281 nan 8.210 nan 0.000 0.419 97 D N -0.582 119.831 120.400 0.021 0.000 2.117 97 D HA -0.262 4.756 4.640 0.631 0.000 0.198 97 D C 2.085 178.402 176.300 0.028 0.000 0.982 97 D CA 1.322 55.327 54.000 0.008 0.000 0.828 97 D CB -0.684 40.114 40.800 -0.003 0.000 0.967 97 D HN 0.633 nan 8.370 nan 0.000 0.464 98 E N -0.337 119.892 120.200 0.048 0.000 2.118 98 E HA -0.055 4.673 4.350 0.631 0.000 0.195 98 E C 2.351 179.034 176.600 0.137 0.000 0.992 98 E CA 0.985 57.430 56.400 0.075 0.000 0.804 98 E CB -0.120 29.623 29.700 0.071 0.000 0.741 98 E HN 0.469 nan 8.360 nan 0.000 0.458 99 A N 1.252 124.171 122.820 0.164 0.000 1.930 99 A HA -0.165 4.534 4.320 0.631 0.000 0.217 99 A C 2.144 179.825 177.584 0.162 0.000 1.175 99 A CA 1.342 53.556 52.037 0.294 0.000 0.627 99 A CB -0.469 18.715 19.000 0.307 0.000 0.815 99 A HN 0.208 nan 8.150 nan 0.000 0.443 100 R N -0.291 120.242 120.500 0.055 0.000 2.070 100 R HA -0.196 4.522 4.340 0.631 0.000 0.232 100 R C 2.345 178.651 176.300 0.010 0.000 1.138 100 R CA 1.971 58.062 56.100 -0.015 0.000 0.936 100 R CB -0.447 29.818 30.300 -0.060 0.000 0.839 100 R HN 0.655 nan 8.270 nan 0.000 0.429 101 Q N -0.138 119.669 119.800 0.010 0.000 2.077 101 Q HA -0.203 4.515 4.340 0.631 0.000 0.206 101 Q C 2.074 178.130 176.000 0.094 0.000 0.989 101 Q CA 1.809 57.627 55.803 0.025 0.000 0.853 101 Q CB -0.053 28.699 28.738 0.024 0.000 0.907 101 Q HN 0.388 nan 8.270 nan 0.000 0.418 102 E N 0.474 120.767 120.200 0.156 0.000 2.106 102 E HA -0.163 4.565 4.350 0.631 0.000 0.192 102 E C 2.031 178.740 176.600 0.182 0.000 0.984 102 E CA 0.593 57.170 56.400 0.294 0.000 0.806 102 E CB -0.254 29.768 29.700 0.536 0.000 0.750 102 E HN 0.220 nan 8.360 nan 0.000 0.458 103 L N 1.334 122.443 121.223 -0.189 0.000 1.989 103 L HA -0.179 4.540 4.340 0.631 0.000 0.211 103 L C 2.144 178.844 176.870 -0.284 0.000 1.071 103 L CA 1.962 56.422 54.840 -0.634 0.000 0.749 103 L CB -0.804 40.627 42.059 -1.045 0.000 0.890 103 L HN 0.195 nan 8.230 nan 0.000 0.431 104 H N -0.672 118.273 119.070 -0.208 0.000 2.491 104 H HA -0.020 4.914 4.556 0.630 0.000 0.290 104 H C 2.207 177.503 175.328 -0.054 0.000 1.050 104 H CA 1.047 57.016 56.048 -0.131 0.000 1.309 104 H CB 0.234 29.926 29.762 -0.117 0.000 1.392 104 H HN 0.416 nan 8.280 nan 0.000 0.554 105 R N 0.177 120.742 120.500 0.109 0.000 2.115 105 R HA -0.027 4.691 4.340 0.631 0.000 0.226 105 R C 2.217 178.595 176.300 0.130 0.000 1.100 105 R CA 0.633 56.807 56.100 0.125 0.000 0.980 105 R CB 0.117 30.516 30.300 0.165 0.000 0.875 105 R HN 0.265 nan 8.270 nan 0.000 0.445 106 I N 0.886 121.522 120.570 0.110 0.000 2.235 106 I HA -0.219 4.329 4.170 0.631 0.000 0.241 106 I C 2.361 178.382 176.117 -0.161 0.000 1.085 106 I CA 1.119 62.443 61.300 0.040 0.000 1.378 106 I CB -0.209 37.822 38.000 0.051 0.000 1.076 106 I HN 0.133 nan 8.210 nan 0.000 0.415 107 I N -1.561 118.915 120.570 -0.157 0.000 2.676 107 I HA -0.122 4.426 4.170 0.631 0.000 0.259 107 I C 1.331 177.371 176.117 -0.130 0.000 1.194 107 I CA 1.615 62.809 61.300 -0.177 0.000 1.473 107 I CB -0.640 37.232 38.000 -0.213 0.000 1.096 107 I HN 0.201 nan 8.210 nan 0.000 0.443 108 N N 1.152 119.802 118.700 -0.084 0.000 2.398 108 N HA -0.018 5.101 4.740 0.631 0.000 0.188 108 N C 0.393 175.887 175.510 -0.028 0.000 1.122 108 N CA -0.167 52.860 53.050 -0.039 0.000 0.866 108 N CB 0.076 38.565 38.487 0.002 0.000 0.970 108 N HN 0.454 nan 8.380 nan 0.000 0.462 109 D N 1.232 121.598 120.400 -0.056 0.000 2.399 109 D HA 0.023 5.042 4.640 0.631 0.000 0.241 109 D C 0.961 177.238 176.300 -0.038 0.000 1.133 109 D CA 0.039 54.026 54.000 -0.022 0.000 0.890 109 D CB 1.038 41.819 40.800 -0.032 0.000 1.201 109 D HN 0.048 nan 8.370 nan 0.000 0.432 110 R N 1.518 122.025 120.500 0.012 0.000 2.117 110 R HA -0.151 4.567 4.340 0.631 0.000 0.243 110 R C 1.310 177.608 176.300 -0.004 0.000 1.143 110 R CA 1.388 57.494 56.100 0.009 0.000 0.968 110 R CB 0.113 30.430 30.300 0.028 0.000 0.863 110 R HN 0.599 nan 8.270 nan 0.000 0.444 111 E N -0.813 119.390 120.200 0.005 0.000 2.463 111 E HA 0.039 4.768 4.350 0.631 0.000 0.193 111 E C 0.580 177.130 176.600 -0.084 0.000 1.041 111 E CA 0.070 56.472 56.400 0.005 0.000 0.879 111 E CB 0.574 30.333 29.700 0.099 0.000 0.997 111 E HN 0.205 nan 8.360 nan 0.000 0.478 112 M N 0.144 119.636 119.600 -0.179 0.000 2.589 112 M HA 0.202 5.061 4.480 0.631 0.000 0.344 112 M C 1.146 177.374 176.300 -0.120 0.000 1.168 112 M CA 0.025 55.194 55.300 -0.218 0.000 0.956 112 M CB 0.315 32.661 32.600 -0.422 0.000 1.370 112 M HN -0.015 nan 8.290 nan 0.000 0.518 113 R N 1.015 121.471 120.500 -0.073 0.000 2.066 113 R HA -0.046 4.673 4.340 0.631 0.000 0.232 113 R C 0.595 176.882 176.300 -0.023 0.000 1.131 113 R CA 1.250 57.325 56.100 -0.041 0.000 0.955 113 R CB -0.250 30.035 30.300 -0.023 0.000 0.851 113 R HN 0.372 nan 8.270 nan 0.000 0.432 114 D N 0.677 121.066 120.400 -0.018 0.000 2.328 114 D HA 0.095 5.114 4.640 0.631 0.000 0.226 114 D C 0.040 176.340 176.300 0.001 0.000 1.066 114 D CA 0.103 54.100 54.000 -0.006 0.000 0.861 114 D CB 0.166 40.962 40.800 -0.006 0.000 0.912 114 D HN 0.087 nan 8.370 nan 0.000 0.521 115 A N 1.397 124.215 122.820 -0.003 0.000 2.366 115 A HA 0.435 5.134 4.320 0.631 0.000 0.272 115 A C 0.645 178.262 177.584 0.056 0.000 1.135 115 A CA -0.595 51.452 52.037 0.017 0.000 0.804 115 A CB 0.087 19.083 19.000 -0.007 0.000 1.064 115 A HN 0.285 nan 8.150 nan 0.000 0.499 116 I N 0.006 120.624 120.570 0.081 0.000 2.519 116 I HA 0.536 5.085 4.170 0.631 0.000 0.287 116 I C -0.711 175.564 176.117 0.263 0.000 1.047 116 I CA -0.230 61.168 61.300 0.164 0.000 1.381 116 I CB 0.679 38.710 38.000 0.052 0.000 1.417 116 I HN 0.441 nan 8.210 nan 0.000 0.540 117 I N 6.639 127.446 120.570 0.395 0.000 2.390 117 I HA 0.269 4.817 4.170 0.631 0.000 0.283 117 I C -0.593 175.676 176.117 0.254 0.000 1.016 117 I CA -0.586 60.878 61.300 0.273 0.000 1.151 117 I CB 1.530 39.622 38.000 0.154 0.000 1.293 117 I HN 0.506 nan 8.210 nan 0.000 0.458 118 L N 8.197 129.535 121.223 0.193 0.000 2.276 118 L HA 0.511 5.229 4.340 0.631 0.000 0.286 118 L C -0.575 176.190 176.870 -0.174 0.000 1.061 118 L CA 0.037 54.826 54.840 -0.085 0.000 0.807 118 L CB 0.536 42.564 42.059 -0.052 0.000 1.177 118 L HN 0.323 nan 8.230 nan 0.000 0.429 119 I N 6.189 126.608 120.570 -0.252 0.000 2.339 119 I HA 0.229 4.777 4.170 0.631 0.000 0.290 119 I C -0.474 175.484 176.117 -0.265 0.000 0.994 119 I CA -0.199 61.011 61.300 -0.149 0.000 1.191 119 I CB 0.718 38.669 38.000 -0.082 0.000 1.343 119 I HN 0.500 nan 8.210 nan 0.000 0.458 120 F N 4.478 124.414 119.950 -0.023 0.000 2.375 120 F HA 0.391 5.294 4.527 0.626 0.000 0.362 120 F C 1.040 176.809 175.800 -0.052 0.000 1.129 120 F CA -0.631 57.334 58.000 -0.057 0.000 1.154 120 F CB 1.208 40.165 39.000 -0.072 0.000 1.205 120 F HN 0.596 nan 8.300 nan 0.000 0.513 121 A N 4.138 127.024 122.820 0.110 0.000 2.981 121 A HA 0.094 4.793 4.320 0.631 0.000 0.280 121 A C 0.221 177.835 177.584 0.050 0.000 1.743 121 A CA -0.320 51.746 52.037 0.048 0.000 1.430 121 A CB -0.857 18.136 19.000 -0.012 0.000 1.085 121 A HN 0.692 nan 8.150 nan 0.000 0.597 122 N N 1.372 120.099 118.700 0.045 0.000 2.467 122 N HA 0.191 5.309 4.740 0.631 0.000 0.262 122 N C 0.047 175.544 175.510 -0.021 0.000 1.234 122 N CA 0.207 53.252 53.050 -0.007 0.000 0.952 122 N CB 0.186 38.646 38.487 -0.046 0.000 1.158 122 N HN 0.493 nan 8.380 nan 0.000 0.463 123 K N 0.416 120.794 120.400 -0.037 0.000 3.235 123 K HA -0.150 4.548 4.320 0.631 0.000 0.273 123 K C -0.100 176.486 176.600 -0.023 0.000 1.183 123 K CA 0.133 56.401 56.287 -0.032 0.000 0.807 123 K CB -1.227 31.257 32.500 -0.028 0.000 1.297 123 K HN 0.621 nan 8.250 nan 0.000 0.508 124 Q N 0.699 120.487 119.800 -0.020 0.000 2.378 124 Q HA -0.108 4.610 4.340 0.631 0.000 0.205 124 Q C 1.665 177.658 176.000 -0.012 0.000 0.954 124 Q CA 1.763 57.558 55.803 -0.014 0.000 0.901 124 Q CB 0.016 28.750 28.738 -0.007 0.000 0.981 124 Q HN 0.633 nan 8.270 nan 0.000 0.483 125 D N 0.186 120.577 120.400 -0.015 0.000 2.178 125 D HA -0.150 4.868 4.640 0.631 0.000 0.201 125 D C 0.714 177.008 176.300 -0.010 0.000 0.980 125 D CA 0.307 54.300 54.000 -0.012 0.000 0.842 125 D CB -0.345 40.446 40.800 -0.016 0.000 0.948 125 D HN 0.194 nan 8.370 nan 0.000 0.472 126 L N 1.859 123.074 121.223 -0.013 0.000 2.456 126 L HA 0.081 4.799 4.340 0.631 0.000 0.272 126 L C -0.865 176.000 176.870 -0.009 0.000 1.189 126 L CA -1.334 53.500 54.840 -0.011 0.000 0.846 126 L CB 0.479 42.531 42.059 -0.013 0.000 1.111 126 L HN -0.093 nan 8.230 nan 0.000 0.475 127 P HA -0.152 nan 4.420 nan 0.000 0.217 127 P C 0.553 177.850 177.300 -0.005 0.000 1.151 127 P CA 1.141 64.239 63.100 -0.004 0.000 0.828 127 P CB 0.040 31.739 31.700 -0.002 0.000 0.788 128 D N -0.366 120.030 120.400 -0.007 0.000 2.328 128 D HA 0.113 5.131 4.640 0.631 0.000 0.226 128 D C 0.580 176.872 176.300 -0.013 0.000 1.066 128 D CA -0.268 53.727 54.000 -0.008 0.000 0.861 128 D CB -0.525 40.271 40.800 -0.006 0.000 0.912 128 D HN 0.036 nan 8.370 nan 0.000 0.521 129 A N 0.667 123.477 122.820 -0.016 0.000 2.445 129 A HA 0.350 5.049 4.320 0.631 0.000 0.242 129 A C 0.570 178.132 177.584 -0.036 0.000 1.075 129 A CA -0.256 51.768 52.037 -0.023 0.000 0.777 129 A CB 0.118 19.106 19.000 -0.021 0.000 1.013 129 A HN 0.252 nan 8.150 nan 0.000 0.493 130 M N 1.897 121.469 119.600 -0.047 0.000 2.217 130 M HA 0.359 5.217 4.480 0.631 0.000 0.354 130 M C 0.867 177.096 176.300 -0.119 0.000 1.225 130 M CA -0.011 55.240 55.300 -0.082 0.000 1.137 130 M CB 0.587 33.142 32.600 -0.076 0.000 1.576 130 M HN 0.802 nan 8.290 nan 0.000 0.461 131 K N 3.336 123.612 120.400 -0.207 0.000 2.168 131 K HA 0.273 4.972 4.320 0.631 0.000 0.258 131 K C -2.282 174.129 176.600 -0.315 0.000 1.010 131 K CA -1.352 54.773 56.287 -0.270 0.000 0.929 131 K CB -0.901 31.359 32.500 -0.400 0.000 0.998 131 K HN 0.433 nan 8.250 nan 0.000 0.479 132 P HA -0.276 nan 4.420 nan 0.000 0.217 132 P C 1.072 178.317 177.300 -0.092 0.000 1.151 132 P CA 1.833 64.866 63.100 -0.111 0.000 0.849 132 P CB -0.028 31.638 31.700 -0.057 0.000 0.787 133 H N -1.268 117.796 119.070 -0.011 0.000 2.524 133 H HA 0.046 4.981 4.556 0.632 0.000 0.282 133 H C 1.728 177.056 175.328 0.001 0.000 1.016 133 H CA 0.947 56.998 56.048 0.004 0.000 1.270 133 H CB -0.393 29.375 29.762 0.009 0.000 1.394 133 H HN 0.261 nan 8.280 nan 0.000 0.568 134 E N 0.753 120.774 120.200 -0.298 0.000 2.102 134 E HA -0.031 4.697 4.350 0.631 0.000 0.190 134 E C 2.079 178.622 176.600 -0.094 0.000 0.971 134 E CA 0.081 56.392 56.400 -0.147 0.000 0.821 134 E CB 0.343 29.924 29.700 -0.199 0.000 0.777 134 E HN 0.197 nan 8.360 nan 0.000 0.460 135 I N 2.338 122.841 120.570 -0.112 0.000 2.226 135 I HA -0.284 4.264 4.170 0.631 0.000 0.245 135 I C 2.677 178.745 176.117 -0.082 0.000 1.100 135 I CA 1.338 62.592 61.300 -0.077 0.000 1.374 135 I CB -1.378 36.581 38.000 -0.069 0.000 1.057 135 I HN 0.390 nan 8.210 nan 0.000 0.413 136 Q N 1.489 121.244 119.800 -0.074 0.000 2.112 136 Q HA -0.278 4.440 4.340 0.631 0.000 0.206 136 Q C 1.986 177.918 176.000 -0.114 0.000 0.987 136 Q CA 2.241 57.981 55.803 -0.105 0.000 0.858 136 Q CB -0.254 28.502 28.738 0.030 0.000 0.905 136 Q HN 0.644 nan 8.270 nan 0.000 0.420 137 E N -0.223 119.948 120.200 -0.049 0.000 2.046 137 E HA -0.109 4.620 4.350 0.631 0.000 0.190 137 E C 1.974 178.539 176.600 -0.059 0.000 0.982 137 E CA 0.592 56.969 56.400 -0.039 0.000 0.800 137 E CB 0.163 29.862 29.700 -0.001 0.000 0.756 137 E HN 0.166 nan 8.360 nan 0.000 0.449 138 K N 0.327 120.694 120.400 -0.054 0.000 2.362 138 K HA -0.051 4.647 4.320 0.631 0.000 0.200 138 K C 1.727 178.290 176.600 -0.062 0.000 1.046 138 K CA 0.515 56.772 56.287 -0.051 0.000 0.952 138 K CB 0.084 32.562 32.500 -0.038 0.000 0.753 138 K HN 0.303 nan 8.250 nan 0.000 0.466 139 L N 0.058 121.230 121.223 -0.084 0.000 2.611 139 L HA 0.108 4.826 4.340 0.631 0.000 0.229 139 L C 0.730 177.554 176.870 -0.078 0.000 1.137 139 L CA 0.008 54.791 54.840 -0.095 0.000 0.901 139 L CB -0.130 41.842 42.059 -0.144 0.000 1.098 139 L HN 0.215 nan 8.230 nan 0.000 0.456 140 G N 1.947 110.684 108.800 -0.104 0.000 2.356 140 G HA2 -0.277 4.062 3.960 0.631 0.000 0.296 140 G HA3 -0.277 4.062 3.960 0.631 0.000 0.296 140 G C 0.332 175.201 174.900 -0.051 0.000 1.022 140 G CA 0.710 45.745 45.100 -0.110 0.000 0.961 140 G HN 0.433 nan 8.290 nan 0.000 0.510 141 L N -4.027 117.072 121.223 -0.207 0.000 3.168 141 L HA 0.518 5.237 4.340 0.631 0.000 0.277 141 L C 1.525 178.177 176.870 -0.364 0.000 1.245 141 L CA 0.469 55.054 54.840 -0.424 0.000 1.035 141 L CB -0.367 41.127 42.059 -0.941 0.000 1.399 141 L HN -0.042 nan 8.230 nan 0.000 0.580 142 T N -0.556 113.929 114.554 -0.115 0.000 2.867 142 T HA 0.025 4.754 4.350 0.631 0.000 0.268 142 T C 1.557 176.338 174.700 0.135 0.000 1.057 142 T CA 1.222 63.356 62.100 0.056 0.000 1.136 142 T CB -0.072 68.820 68.868 0.040 0.000 0.874 142 T HN 0.273 nan 8.240 nan 0.000 0.466 143 R N 0.581 121.129 120.500 0.081 0.000 2.468 143 R HA 0.361 5.079 4.340 0.631 0.000 0.280 143 R C 0.099 176.474 176.300 0.126 0.000 0.963 143 R CA -0.196 55.964 56.100 0.099 0.000 1.083 143 R CB -0.357 29.976 30.300 0.055 0.000 1.200 143 R HN 0.417 nan 8.270 nan 0.000 0.541 144 I N 2.019 122.683 120.570 0.157 0.000 2.293 144 I HA 0.048 4.596 4.170 0.631 0.000 0.299 144 I C 1.684 178.021 176.117 0.366 0.000 1.153 144 I CA 0.135 61.551 61.300 0.194 0.000 1.302 144 I CB 0.645 38.668 38.000 0.038 0.000 1.460 144 I HN 0.111 nan 8.210 nan 0.000 0.552 145 R N 3.229 123.858 120.500 0.215 0.000 2.290 145 R HA 0.029 4.747 4.340 0.631 0.000 0.197 145 R C 1.132 177.511 176.300 0.132 0.000 0.913 145 R CA 0.431 56.632 56.100 0.169 0.000 1.040 145 R CB -0.636 29.727 30.300 0.106 0.000 0.992 145 R HN 0.503 nan 8.270 nan 0.000 0.500 146 D N 0.272 120.749 120.400 0.128 0.000 2.234 146 D HA -0.003 5.016 4.640 0.631 0.000 0.205 146 D C 0.172 176.535 176.300 0.104 0.000 0.962 146 D CA 0.683 54.738 54.000 0.091 0.000 0.855 146 D CB 0.240 41.081 40.800 0.068 0.000 0.951 146 D HN 0.189 nan 8.370 nan 0.000 0.500 147 R N 0.696 121.299 120.500 0.171 0.000 2.637 147 R HA 0.265 4.984 4.340 0.631 0.000 0.291 147 R C -0.276 176.184 176.300 0.267 0.000 0.963 147 R CA -0.514 55.701 56.100 0.191 0.000 0.901 147 R CB 0.743 31.148 30.300 0.175 0.000 1.160 147 R HN 0.010 nan 8.270 nan 0.000 0.457 148 N N 4.072 122.898 118.700 0.211 0.000 2.421 148 N HA 0.048 5.167 4.740 0.631 0.000 0.260 148 N C -0.608 175.191 175.510 0.482 0.000 1.173 148 N CA -0.218 52.980 53.050 0.247 0.000 0.960 148 N CB 0.592 39.167 38.487 0.146 0.000 1.273 148 N HN 0.435 nan 8.380 nan 0.000 0.497 149 W N 3.882 125.359 121.300 0.294 0.000 2.929 149 W HA 0.540 5.578 4.660 0.630 0.000 0.345 149 W C -1.938 174.524 176.519 -0.094 0.000 1.151 149 W CA -0.995 56.422 57.345 0.119 0.000 1.111 149 W CB 0.576 30.025 29.460 -0.018 0.000 1.449 149 W HN 0.266 nan 8.180 nan 0.000 0.572 150 Y N 0.459 120.562 120.300 -0.328 0.000 2.465 150 Y HA 0.421 5.349 4.550 0.629 0.000 0.323 150 Y C -1.953 173.754 175.900 -0.321 0.000 1.191 150 Y CA -1.117 56.559 58.100 -0.706 0.000 1.082 150 Y CB 1.305 38.638 38.460 -1.878 0.000 1.334 150 Y HN 0.348 nan 8.280 nan 0.000 0.449 151 V N 6.134 125.652 119.914 -0.660 0.000 2.347 151 V HA 0.404 4.903 4.120 0.631 0.000 0.280 151 V C -0.672 174.952 176.094 -0.784 0.000 1.021 151 V CA -0.489 61.515 62.300 -0.494 0.000 0.847 151 V CB 1.284 33.011 31.823 -0.161 0.000 0.990 151 V HN 0.656 nan 8.190 nan 0.000 0.444 152 Q N 8.731 128.213 119.800 -0.529 0.000 2.348 152 Q HA 0.462 5.181 4.340 0.631 0.000 0.265 152 Q C -2.675 173.299 176.000 -0.043 0.000 0.998 152 Q CA -2.093 53.530 55.803 -0.300 0.000 0.831 152 Q CB 2.183 30.827 28.738 -0.156 0.000 1.251 152 Q HN 0.419 nan 8.270 nan 0.000 0.456 153 P HA 0.078 nan 4.420 nan 0.000 0.268 153 P C -1.075 176.276 177.300 0.084 0.000 1.204 153 P CA 0.176 63.291 63.100 0.026 0.000 0.768 153 P CB 0.959 32.664 31.700 0.008 0.000 0.842 154 S N 1.810 117.553 115.700 0.071 0.000 2.579 154 S HA 0.494 5.342 4.470 0.631 0.000 0.272 154 S C -1.270 173.307 174.600 -0.039 0.000 1.141 154 S CA -0.790 57.425 58.200 0.024 0.000 0.843 154 S CB 1.385 64.586 63.200 0.002 0.000 1.122 154 S HN 0.624 nan 8.310 nan 0.000 0.468 155 C N 2.223 121.480 119.300 -0.073 0.000 2.455 155 C HA 0.800 5.638 4.460 0.631 0.000 0.321 155 C C 1.507 176.422 174.990 -0.125 0.000 1.102 155 C CA 0.165 59.135 59.018 -0.080 0.000 1.413 155 C CB -0.317 27.395 27.740 -0.046 0.000 1.952 155 C HN 1.189 nan 8.230 nan 0.000 0.428 156 A N 3.633 126.357 122.820 -0.161 0.000 1.972 156 A HA -0.084 4.615 4.320 0.631 0.000 0.219 156 A C 2.167 179.672 177.584 -0.132 0.000 1.169 156 A CA 2.491 54.408 52.037 -0.200 0.000 0.635 156 A CB -0.681 18.193 19.000 -0.210 0.000 0.810 156 A HN 1.130 nan 8.150 nan 0.000 0.446 157 T N -1.808 112.691 114.554 -0.090 0.000 2.857 157 T HA -0.129 4.600 4.350 0.631 0.000 0.266 157 T C 2.036 176.707 174.700 -0.050 0.000 1.048 157 T CA 1.864 63.927 62.100 -0.061 0.000 1.139 157 T CB -0.645 68.196 68.868 -0.045 0.000 0.874 157 T HN 0.673 nan 8.240 nan 0.000 0.455 158 S N 0.602 116.272 115.700 -0.049 0.000 2.458 158 S HA 0.430 5.278 4.470 0.631 0.000 0.223 158 S C 2.097 176.677 174.600 -0.033 0.000 1.019 158 S CA 0.683 58.864 58.200 -0.031 0.000 0.937 158 S CB -0.529 62.658 63.200 -0.022 0.000 0.788 158 S HN 1.268 nan 8.310 nan 0.000 0.511 159 G N 0.895 109.653 108.800 -0.070 0.000 2.194 159 G HA2 -0.185 4.153 3.960 0.631 0.000 0.236 159 G HA3 -0.185 4.153 3.960 0.631 0.000 0.236 159 G C -0.524 174.335 174.900 -0.068 0.000 0.987 159 G CA -0.031 45.015 45.100 -0.090 0.000 0.635 159 G HN 0.541 nan 8.290 nan 0.000 0.520 160 D N 0.575 120.953 120.400 -0.037 0.000 2.487 160 D HA 0.445 5.463 4.640 0.631 0.000 0.243 160 D C 1.452 177.749 176.300 -0.006 0.000 1.154 160 D CA 2.068 56.067 54.000 -0.002 0.000 0.876 160 D CB 0.466 41.269 40.800 0.005 0.000 1.161 160 D HN 1.311 nan 8.370 nan 0.000 0.478 161 G N 1.765 110.594 108.800 0.048 0.000 2.225 161 G HA2 -0.309 4.029 3.960 0.631 0.000 0.254 161 G HA3 -0.309 4.029 3.960 0.631 0.000 0.254 161 G C 1.184 176.179 174.900 0.159 0.000 0.988 161 G CA 0.333 45.500 45.100 0.112 0.000 0.625 161 G HN 0.481 nan 8.290 nan 0.000 0.527 162 L N -1.035 120.161 121.223 -0.045 0.000 2.005 162 L HA 0.019 4.738 4.340 0.631 0.000 0.207 162 L C 2.505 179.280 176.870 -0.158 0.000 1.072 162 L CA 1.842 56.552 54.840 -0.217 0.000 0.744 162 L CB -0.570 41.137 42.059 -0.587 0.000 0.895 162 L HN 0.348 nan 8.230 nan 0.000 0.433 163 Y N -0.025 120.235 120.300 -0.067 0.000 2.561 163 Y HA -0.127 4.803 4.550 0.634 0.000 0.291 163 Y C 2.375 178.312 175.900 0.061 0.000 1.141 163 Y CA 0.167 58.163 58.100 -0.173 0.000 1.303 163 Y CB -0.034 38.251 38.460 -0.292 0.000 1.015 163 Y HN 0.197 nan 8.280 nan 0.000 0.547 164 E N -0.211 120.132 120.200 0.238 0.000 2.072 164 E HA -0.100 4.629 4.350 0.631 0.000 0.190 164 E C 2.506 179.268 176.600 0.269 0.000 0.982 164 E CA 1.158 57.706 56.400 0.247 0.000 0.803 164 E CB -0.587 29.244 29.700 0.219 0.000 0.755 164 E HN 0.429 nan 8.360 nan 0.000 0.453 165 G N 0.562 109.522 108.800 0.267 0.000 2.422 165 G HA2 -0.212 4.126 3.960 0.631 0.000 0.218 165 G HA3 -0.212 4.126 3.960 0.631 0.000 0.218 165 G C 1.481 176.520 174.900 0.232 0.000 1.146 165 G CA 0.491 45.706 45.100 0.192 0.000 0.769 165 G HN 0.145 nan 8.290 nan 0.000 0.547 166 L N 0.476 121.810 121.223 0.185 0.000 2.141 166 L HA -0.047 4.672 4.340 0.631 0.000 0.209 166 L C 3.083 180.170 176.870 0.362 0.000 1.094 166 L CA 1.244 56.169 54.840 0.142 0.000 0.763 166 L CB -0.632 41.384 42.059 -0.071 0.000 0.908 166 L HN 0.167 nan 8.230 nan 0.000 0.437 167 T N -1.242 113.550 114.554 0.396 0.000 2.821 167 T HA -0.239 4.489 4.350 0.631 0.000 0.267 167 T C 1.363 176.196 174.700 0.222 0.000 1.046 167 T CA 1.392 63.694 62.100 0.336 0.000 1.139 167 T CB -0.305 68.739 68.868 0.292 0.000 0.871 167 T HN 0.529 nan 8.240 nan 0.000 0.454 168 W N 1.131 122.445 121.300 0.024 0.000 2.388 168 W HA 0.015 5.051 4.660 0.627 0.000 0.294 168 W C 1.721 178.235 176.519 -0.007 0.000 1.212 168 W CA 0.301 57.590 57.345 -0.094 0.000 1.271 168 W CB -0.459 28.840 29.460 -0.268 0.000 1.126 168 W HN 0.076 nan 8.180 nan 0.000 0.535 169 L N 0.580 121.929 121.223 0.209 0.000 2.046 169 L HA -0.166 4.552 4.340 0.631 0.000 0.208 169 L C 2.454 179.345 176.870 0.035 0.000 1.077 169 L CA 2.484 57.374 54.840 0.083 0.000 0.747 169 L CB -1.293 40.959 42.059 0.323 0.000 0.896 169 L HN -0.070 nan 8.230 nan 0.000 0.432 170 T N -1.772 112.886 114.554 0.174 0.000 2.777 170 T HA -0.126 4.603 4.350 0.631 0.000 0.266 170 T C 1.993 176.660 174.700 -0.056 0.000 1.040 170 T CA 1.504 63.677 62.100 0.122 0.000 1.141 170 T CB -0.181 68.804 68.868 0.195 0.000 0.868 170 T HN 0.268 nan 8.240 nan 0.000 0.444 171 S N 1.653 117.279 115.700 -0.124 0.000 2.447 171 S HA 0.002 4.850 4.470 0.631 0.000 0.233 171 S C 1.270 175.704 174.600 -0.276 0.000 1.006 171 S CA 0.580 58.667 58.200 -0.187 0.000 0.957 171 S CB -0.144 62.938 63.200 -0.196 0.000 0.773 171 S HN 0.459 nan 8.310 nan 0.000 0.507 172 N N 0.428 118.887 118.700 -0.403 0.000 2.546 172 N HA 0.326 5.445 4.740 0.631 0.000 0.286 172 N C -0.288 175.072 175.510 -0.250 0.000 1.259 172 N CA 0.199 53.005 53.050 -0.407 0.000 0.939 172 N CB 0.336 38.390 38.487 -0.722 0.000 1.243 172 N HN 0.520 nan 8.380 nan 0.000 0.511 173 Y N 0.000 120.199 120.300 -0.168 0.000 2.660 173 Y HA 0.000 4.928 4.550 0.631 0.000 0.201 173 Y CA 0.000 58.031 58.100 -0.115 0.000 1.940 173 Y CB 0.000 nan 38.460 nan 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758