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 2xrq_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.297 nan 4.420 nan 0.000 0.270 2 P C -0.219 177.089 177.300 0.012 0.000 1.223 2 P CA 0.050 63.161 63.100 0.017 0.000 0.785 2 P CB 0.716 32.434 31.700 0.030 0.000 0.923 3 Q N -0.584 119.220 119.800 0.007 0.000 2.280 3 Q HA 0.110 4.450 4.340 0.000 0.000 0.228 3 Q C 0.443 176.443 176.000 -0.000 0.000 0.857 3 Q CA 0.476 56.281 55.803 0.003 0.000 0.939 3 Q CB 0.713 29.452 28.738 0.001 0.000 1.114 3 Q HN 0.728 nan 8.270 nan 0.000 0.514 4 T N -3.470 111.083 114.554 -0.002 0.000 2.864 4 T HA 0.373 4.723 4.350 0.000 0.000 0.299 4 T C 0.710 175.404 174.700 -0.010 0.000 1.166 4 T CA -0.789 61.306 62.100 -0.008 0.000 1.007 4 T CB 1.323 70.184 68.868 -0.011 0.000 1.219 4 T HN 0.049 nan 8.240 nan 0.000 0.506 5 I N 0.965 121.522 120.570 -0.021 0.000 2.194 5 I HA -0.212 3.958 4.170 0.000 0.000 0.246 5 I C 2.233 178.330 176.117 -0.034 0.000 1.093 5 I CA 2.068 63.347 61.300 -0.034 0.000 1.355 5 I CB -0.311 37.659 38.000 -0.050 0.000 1.046 5 I HN 0.892 nan 8.210 nan 0.000 0.413 6 T N 0.007 114.543 114.554 -0.031 0.000 2.746 6 T HA -0.263 4.087 4.350 0.000 0.000 0.267 6 T C 1.759 176.451 174.700 -0.013 0.000 1.039 6 T CA 1.804 63.887 62.100 -0.029 0.000 1.142 6 T CB -0.328 68.523 68.868 -0.028 0.000 0.866 6 T HN 0.511 nan 8.240 nan 0.000 0.444 7 E N 0.560 120.757 120.200 -0.005 0.000 2.077 7 E HA -0.092 4.258 4.350 0.000 0.000 0.193 7 E C 2.213 178.829 176.600 0.026 0.000 0.989 7 E CA 0.722 57.125 56.400 0.006 0.000 0.800 7 E CB -0.185 29.517 29.700 0.004 0.000 0.746 7 E HN 0.429 nan 8.360 nan 0.000 0.452 8 L N 0.309 121.552 121.223 0.034 0.000 2.017 8 L HA -0.190 4.150 4.340 0.000 0.000 0.208 8 L C 2.628 179.581 176.870 0.139 0.000 1.073 8 L CA 1.460 56.350 54.840 0.084 0.000 0.745 8 L CB -0.384 41.708 42.059 0.056 0.000 0.894 8 L HN 0.327 nan 8.230 nan 0.000 0.432 9 c N -0.484 118.142 118.600 0.043 0.000 2.410 9 c HA -0.148 4.422 4.570 0.000 0.000 0.281 9 c C 2.922 177.065 174.090 0.089 0.000 1.318 9 c CA 1.475 57.811 56.329 0.012 0.000 1.776 9 c CB -0.955 41.514 42.510 -0.068 0.000 1.942 9 c HN 0.653 nan 8.230 nan 0.000 0.508 10 S N -0.122 115.618 115.700 0.066 0.000 2.522 10 S HA -0.057 4.413 4.470 0.000 0.000 0.227 10 S C 1.350 175.979 174.600 0.048 0.000 0.986 10 S CA 0.569 58.798 58.200 0.048 0.000 0.929 10 S CB -0.327 62.883 63.200 0.017 0.000 0.769 10 S HN 0.716 nan 8.310 nan 0.000 0.529 11 E N -0.126 120.113 120.200 0.064 0.000 2.502 11 E HA 0.074 4.424 4.350 0.000 0.000 0.194 11 E C -0.803 175.593 176.600 -0.339 0.000 1.062 11 E CA 0.322 56.651 56.400 -0.120 0.000 0.867 11 E CB 0.239 29.835 29.700 -0.173 0.000 0.888 11 E HN 0.499 nan 8.360 nan 0.000 0.510 12 Y N -0.541 119.780 120.300 0.035 0.000 2.605 12 Y HA 0.418 4.968 4.550 0.000 0.000 0.343 12 Y C 0.324 176.274 175.900 0.083 0.000 1.036 12 Y CA -1.175 56.976 58.100 0.085 0.000 1.065 12 Y CB 1.215 39.745 38.460 0.116 0.000 1.288 12 Y HN -0.285 nan 8.280 nan 0.000 0.481 13 R N 0.356 121.034 120.500 0.297 0.000 2.598 13 R HA 0.339 4.679 4.340 0.000 0.000 0.279 13 R C -0.484 175.978 176.300 0.270 0.000 0.984 13 R CA -0.804 55.422 56.100 0.209 0.000 0.999 13 R CB 0.621 31.011 30.300 0.150 0.000 1.114 13 R HN 0.894 nan 8.270 nan 0.000 0.493 14 N N -0.762 118.055 118.700 0.194 0.000 2.754 14 N HA -0.194 4.546 4.740 0.000 0.000 0.248 14 N C -0.988 174.652 175.510 0.217 0.000 1.093 14 N CA 1.167 54.344 53.050 0.212 0.000 0.699 14 N CB -0.980 37.656 38.487 0.248 0.000 1.016 14 N HN 0.776 nan 8.380 nan 0.000 0.552 15 T N -2.145 112.474 114.554 0.109 0.000 2.908 15 T HA 0.649 4.999 4.350 0.000 0.000 0.290 15 T C -0.585 174.107 174.700 -0.014 0.000 1.034 15 T CA -0.910 61.178 62.100 -0.021 0.000 1.010 15 T CB 2.700 71.471 68.868 -0.161 0.000 1.068 15 T HN 0.288 nan 8.240 nan 0.000 0.481 16 Q N 1.205 120.984 119.800 -0.034 0.000 2.418 16 Q HA 0.566 4.906 4.340 0.000 0.000 0.282 16 Q C -1.527 174.429 176.000 -0.073 0.000 1.044 16 Q CA -1.246 54.520 55.803 -0.060 0.000 0.813 16 Q CB 1.567 30.253 28.738 -0.087 0.000 1.428 16 Q HN 0.530 nan 8.270 nan 0.000 0.402 17 I N 2.618 123.122 120.570 -0.110 0.000 2.352 17 I HA 0.218 4.388 4.170 0.000 0.000 0.290 17 I C -0.783 175.248 176.117 -0.144 0.000 1.036 17 I CA -0.310 60.934 61.300 -0.093 0.000 1.336 17 I CB -0.046 37.904 38.000 -0.084 0.000 1.407 17 I HN 0.659 nan 8.210 nan 0.000 0.497 18 Y N 4.261 124.505 120.300 -0.094 0.000 2.353 18 Y HA 0.198 4.748 4.550 0.001 0.000 0.340 18 Y C 0.866 176.696 175.900 -0.118 0.000 0.972 18 Y CA -0.320 57.736 58.100 -0.073 0.000 1.157 18 Y CB 1.255 39.687 38.460 -0.047 0.000 1.157 18 Y HN 0.421 nan 8.280 nan 0.000 0.495 19 T N 5.806 120.374 114.554 0.022 0.000 2.738 19 T HA 0.163 4.513 4.350 0.000 0.000 0.294 19 T C 1.177 175.852 174.700 -0.042 0.000 0.914 19 T CA -0.147 61.937 62.100 -0.026 0.000 1.052 19 T CB 0.294 69.141 68.868 -0.035 0.000 0.897 19 T HN 0.481 nan 8.240 nan 0.000 0.522 20 I N 2.381 122.876 120.570 -0.124 0.000 2.512 20 I HA 0.085 4.256 4.170 0.000 0.000 0.247 20 I C 1.479 177.488 176.117 -0.181 0.000 1.094 20 I CA 0.457 61.601 61.300 -0.259 0.000 1.427 20 I CB -1.144 36.529 38.000 -0.545 0.000 1.149 20 I HN 0.624 nan 8.210 nan 0.000 0.438 21 N N 2.520 121.148 118.700 -0.120 0.000 2.714 21 N HA -0.231 4.509 4.740 0.000 0.000 0.252 21 N C -0.717 174.770 175.510 -0.039 0.000 1.014 21 N CA 0.866 53.880 53.050 -0.060 0.000 0.735 21 N CB -0.845 37.618 38.487 -0.040 0.000 0.924 21 N HN 0.534 nan 8.380 nan 0.000 0.540 22 D N -1.085 119.294 120.400 -0.034 0.000 2.648 22 D HA 0.306 4.946 4.640 0.000 0.000 0.244 22 D C -0.849 175.547 176.300 0.159 0.000 1.244 22 D CA -0.581 53.448 54.000 0.049 0.000 0.772 22 D CB 0.856 41.687 40.800 0.052 0.000 1.379 22 D HN 0.355 nan 8.370 nan 0.000 0.428 23 K N 1.054 121.564 120.400 0.184 0.000 2.138 23 K HA 0.502 4.822 4.320 0.000 0.000 0.251 23 K C 0.113 176.922 176.600 0.350 0.000 1.015 23 K CA -0.629 55.783 56.287 0.209 0.000 0.917 23 K CB 0.827 33.378 32.500 0.085 0.000 1.021 23 K HN 0.369 nan 8.250 nan 0.000 0.485 24 I N 2.586 123.304 120.570 0.245 0.000 2.556 24 I HA -0.099 4.072 4.170 0.000 0.000 0.284 24 I C 1.218 177.400 176.117 0.108 0.000 1.114 24 I CA -0.333 60.993 61.300 0.042 0.000 1.418 24 I CB 0.750 38.813 38.000 0.106 0.000 1.394 24 I HN 0.667 nan 8.210 nan 0.000 0.552 25 L N 6.159 127.374 121.223 -0.013 0.000 2.049 25 L HA 0.048 4.388 4.340 0.000 0.000 0.203 25 L C 0.958 177.914 176.870 0.144 0.000 1.074 25 L CA 1.402 56.293 54.840 0.086 0.000 0.749 25 L CB -0.051 42.042 42.059 0.057 0.000 0.907 25 L HN 0.751 nan 8.230 nan 0.000 0.439 26 S N -2.005 113.695 115.700 0.000 0.000 2.549 26 S HA 0.458 4.928 4.470 0.000 0.000 0.280 26 S C -1.197 173.278 174.600 -0.209 0.000 1.109 26 S CA -0.601 57.553 58.200 -0.077 0.000 0.905 26 S CB 1.321 64.472 63.200 -0.082 0.000 1.081 26 S HN 0.200 nan 8.310 nan 0.000 0.477 27 Y N 1.534 121.499 120.300 -0.558 0.000 2.350 27 Y HA 0.636 5.185 4.550 -0.001 0.000 0.338 27 Y C -0.950 174.747 175.900 -0.339 0.000 0.961 27 Y CA -0.188 57.598 58.100 -0.525 0.000 1.100 27 Y CB 2.027 39.951 38.460 -0.894 0.000 1.179 27 Y HN 0.844 nan 8.280 nan 0.000 0.454 28 T N 6.501 120.597 114.554 -0.764 0.000 2.841 28 T HA 0.295 4.645 4.350 0.000 0.000 0.285 28 T C -1.376 172.897 174.700 -0.712 0.000 0.991 28 T CA -0.797 60.970 62.100 -0.556 0.000 0.966 28 T CB 1.353 70.036 68.868 -0.309 0.000 0.962 28 T HN 0.690 nan 8.240 nan 0.000 0.438 29 E N 1.877 121.786 120.200 -0.486 0.000 2.234 29 E HA 0.557 4.907 4.350 0.000 0.000 0.266 29 E C -1.306 175.210 176.600 -0.141 0.000 0.877 29 E CA -0.582 55.633 56.400 -0.308 0.000 0.758 29 E CB 1.556 31.164 29.700 -0.153 0.000 1.170 29 E HN 0.528 nan 8.360 nan 0.000 0.415 30 S N 4.056 119.693 115.700 -0.106 0.000 2.502 30 S HA 0.371 4.841 4.470 0.000 0.000 0.304 30 S C 0.134 174.711 174.600 -0.039 0.000 1.097 30 S CA -0.660 57.501 58.200 -0.065 0.000 1.045 30 S CB 0.794 63.954 63.200 -0.066 0.000 1.019 30 S HN 0.656 nan 8.310 nan 0.000 0.481 31 M N 3.739 123.324 119.600 -0.025 0.000 2.405 31 M HA 0.600 5.080 4.480 0.000 0.000 0.292 31 M C 0.338 176.630 176.300 -0.014 0.000 1.111 31 M CA -0.576 54.715 55.300 -0.015 0.000 0.979 31 M CB 0.335 32.931 32.600 -0.007 0.000 1.426 31 M HN 0.465 nan 8.290 nan 0.000 0.509 32 A N 1.518 124.327 122.820 -0.019 0.000 2.425 32 A HA 0.621 4.942 4.320 0.000 0.000 0.249 32 A C 0.796 178.371 177.584 -0.014 0.000 1.084 32 A CA -0.038 51.989 52.037 -0.016 0.000 0.781 32 A CB -0.137 18.851 19.000 -0.020 0.000 1.019 32 A HN 0.609 nan 8.150 nan 0.000 0.490 33 G N 1.088 109.881 108.800 -0.011 0.000 2.313 33 G HA2 0.390 4.351 3.960 0.000 0.000 0.250 33 G HA3 0.390 4.351 3.960 0.000 0.000 0.250 33 G C 0.565 175.460 174.900 -0.009 0.000 1.281 33 G CA 0.228 45.323 45.100 -0.008 0.000 0.917 33 G HN 0.973 nan 8.290 nan 0.000 0.501 34 K N 0.654 121.050 120.400 -0.007 0.000 3.553 34 K HA -0.150 4.170 4.320 0.000 0.000 0.303 34 K C 0.566 177.161 176.600 -0.008 0.000 1.327 34 K CA 1.073 57.357 56.287 -0.006 0.000 0.983 34 K CB -0.796 31.700 32.500 -0.007 0.000 1.275 34 K HN 0.531 nan 8.250 nan 0.000 0.453 35 R N 1.307 121.800 120.500 -0.012 0.000 2.776 35 R HA 0.139 4.479 4.340 0.000 0.000 0.391 35 R C -0.794 175.493 176.300 -0.022 0.000 1.116 35 R CA -0.183 55.907 56.100 -0.018 0.000 1.056 35 R CB 0.438 30.724 30.300 -0.024 0.000 1.369 35 R HN 0.184 nan 8.270 nan 0.000 0.590 36 E N 2.417 122.608 120.200 -0.016 0.000 1.865 36 E HA 0.180 4.530 4.350 0.000 0.000 0.269 36 E C 0.532 177.119 176.600 -0.021 0.000 1.177 36 E CA 0.162 56.551 56.400 -0.018 0.000 0.932 36 E CB 0.302 29.995 29.700 -0.011 0.000 1.066 36 E HN 0.286 nan 8.360 nan 0.000 0.405 37 M N -1.137 118.441 119.600 -0.036 0.000 2.721 37 M HA 0.637 5.117 4.480 0.000 0.000 0.271 37 M C -1.493 174.755 176.300 -0.086 0.000 1.259 37 M CA -1.188 54.086 55.300 -0.042 0.000 0.835 37 M CB 1.602 34.183 32.600 -0.031 0.000 1.689 37 M HN -0.031 nan 8.290 nan 0.000 0.470 38 V N 2.012 121.871 119.914 -0.091 0.000 2.680 38 V HA 0.656 4.776 4.120 0.000 0.000 0.309 38 V C -0.767 175.235 176.094 -0.154 0.000 1.052 38 V CA -0.544 61.645 62.300 -0.185 0.000 0.908 38 V CB 2.195 33.931 31.823 -0.145 0.000 1.001 38 V HN 0.741 nan 8.190 nan 0.000 0.431 39 I N 5.738 126.164 120.570 -0.240 0.000 2.465 39 I HA 0.591 4.761 4.170 0.000 0.000 0.291 39 I C -0.572 175.421 176.117 -0.205 0.000 1.014 39 I CA -0.608 60.593 61.300 -0.165 0.000 1.093 39 I CB 1.887 39.796 38.000 -0.152 0.000 1.267 39 I HN 0.570 nan 8.210 nan 0.000 0.431 40 I N 2.420 122.922 120.570 -0.113 0.000 2.569 40 I HA 0.774 4.944 4.170 0.000 0.000 0.296 40 I C -0.206 175.795 176.117 -0.194 0.000 1.028 40 I CA -0.323 60.879 61.300 -0.164 0.000 1.082 40 I CB 2.241 40.160 38.000 -0.134 0.000 1.264 40 I HN 0.581 nan 8.210 nan 0.000 0.429 41 T N 1.178 115.559 114.554 -0.288 0.000 2.930 41 T HA 0.736 5.086 4.350 0.000 0.000 0.290 41 T C -0.788 173.649 174.700 -0.439 0.000 1.052 41 T CA -0.498 61.454 62.100 -0.245 0.000 1.017 41 T CB 1.780 70.573 68.868 -0.125 0.000 1.137 41 T HN 0.474 nan 8.240 nan 0.000 0.511 42 F N -0.217 119.768 119.950 0.058 0.000 2.618 42 F HA 0.614 5.141 4.527 0.001 0.000 0.332 42 F C 1.677 177.505 175.800 0.048 0.000 1.061 42 F CA -1.404 56.642 58.000 0.077 0.000 0.974 42 F CB 1.932 40.995 39.000 0.106 0.000 1.310 42 F HN 0.613 nan 8.300 nan 0.000 0.491 43 K N 0.093 120.664 120.400 0.286 0.000 2.209 43 K HA -0.126 4.194 4.320 0.000 0.000 0.204 43 K C 1.872 178.550 176.600 0.131 0.000 1.048 43 K CA 1.502 57.885 56.287 0.160 0.000 0.940 43 K CB -0.089 32.496 32.500 0.142 0.000 0.729 43 K HN 0.676 nan 8.250 nan 0.000 0.451 44 S N -1.064 114.732 115.700 0.161 0.000 2.469 44 S HA -0.029 4.441 4.470 0.000 0.000 0.238 44 S C 1.495 176.147 174.600 0.087 0.000 0.998 44 S CA 0.941 59.207 58.200 0.110 0.000 0.957 44 S CB -0.132 63.131 63.200 0.105 0.000 0.764 44 S HN 0.506 nan 8.310 nan 0.000 0.514 45 G N 0.268 109.123 108.800 0.092 0.000 2.195 45 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 45 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 45 G C -0.202 174.692 174.900 -0.009 0.000 0.984 45 G CA 0.084 45.206 45.100 0.036 0.000 0.633 45 G HN 0.596 nan 8.290 nan 0.000 0.525 46 E N 1.214 121.419 120.200 0.008 0.000 2.360 46 E HA 0.524 4.874 4.350 0.000 0.000 0.269 46 E C 0.073 176.509 176.600 -0.274 0.000 1.022 46 E CA 0.510 56.801 56.400 -0.181 0.000 0.887 46 E CB 0.779 30.358 29.700 -0.201 0.000 0.990 46 E HN 0.166 nan 8.360 nan 0.000 0.426 47 T N 3.087 117.309 114.554 -0.554 0.000 2.856 47 T HA 0.597 4.947 4.350 0.000 0.000 0.283 47 T C -1.050 173.173 174.700 -0.796 0.000 1.008 47 T CA -0.543 61.286 62.100 -0.452 0.000 0.997 47 T CB 0.438 69.153 68.868 -0.254 0.000 0.992 47 T HN 0.203 nan 8.240 nan 0.000 0.454 48 F N 1.367 121.296 119.950 -0.034 0.000 2.613 48 F HA 0.507 5.034 4.527 -0.001 0.000 0.310 48 F C -0.045 175.742 175.800 -0.022 0.000 1.085 48 F CA -1.086 56.904 58.000 -0.017 0.000 0.945 48 F CB 2.104 41.116 39.000 0.019 0.000 1.298 48 F HN 0.493 nan 8.300 nan 0.000 0.455 49 Q N 0.387 120.313 119.800 0.209 0.000 2.399 49 Q HA 0.847 5.187 4.340 0.000 0.000 0.276 49 Q C -1.945 174.134 176.000 0.132 0.000 1.098 49 Q CA -1.126 54.745 55.803 0.112 0.000 0.827 49 Q CB 2.540 31.320 28.738 0.070 0.000 1.386 49 Q HN 0.428 nan 8.270 nan 0.000 0.443 50 V N 2.168 122.131 119.914 0.081 0.000 2.350 50 V HA 0.180 4.300 4.120 0.000 0.000 0.276 50 V C -0.053 176.084 176.094 0.072 0.000 1.028 50 V CA -0.557 61.796 62.300 0.089 0.000 0.860 50 V CB 0.828 32.683 31.823 0.054 0.000 0.990 50 V HN 0.784 nan 8.190 nan 0.000 0.453 51 E N 2.603 122.870 120.200 0.112 0.000 2.437 51 E HA 0.106 4.456 4.350 0.000 0.000 0.263 51 E C -0.244 176.404 176.600 0.080 0.000 1.030 51 E CA -0.320 56.142 56.400 0.104 0.000 0.934 51 E CB 0.859 30.650 29.700 0.153 0.000 0.943 51 E HN 0.480 nan 8.360 nan 0.000 0.444 52 V N 4.545 124.497 119.914 0.063 0.000 2.644 52 V HA -0.037 4.084 4.120 0.000 0.000 0.305 52 V C -1.960 174.202 176.094 0.113 0.000 1.053 52 V CA -0.864 61.466 62.300 0.050 0.000 1.186 52 V CB -0.087 31.755 31.823 0.031 0.000 0.895 52 V HN 0.606 nan 8.190 nan 0.000 0.490 53 P HA 0.347 nan 4.420 nan 0.000 0.264 53 P C 0.276 177.687 177.300 0.185 0.000 1.193 53 P CA 0.635 63.790 63.100 0.092 0.000 0.763 53 P CB 0.704 32.395 31.700 -0.015 0.000 0.810 54 G N 0.467 109.468 108.800 0.335 0.000 2.706 54 G HA2 0.329 4.289 3.960 0.000 0.000 0.307 54 G HA3 0.329 4.289 3.960 0.000 0.000 0.307 54 G C 0.645 175.562 174.900 0.027 0.000 1.307 54 G CA -0.089 45.068 45.100 0.096 0.000 0.790 54 G HN 0.310 nan 8.290 nan 0.000 0.503 55 S N -0.332 115.342 115.700 -0.043 0.000 2.507 55 S HA -0.134 4.336 4.470 0.000 0.000 0.235 55 S C 1.792 176.319 174.600 -0.121 0.000 0.988 55 S CA 1.698 59.865 58.200 -0.056 0.000 0.944 55 S CB -0.102 63.071 63.200 -0.045 0.000 0.762 55 S HN 0.716 nan 8.310 nan 0.000 0.526 56 Q N 1.009 120.655 119.800 -0.257 0.000 2.482 56 Q HA 0.027 4.367 4.340 0.000 0.000 0.209 56 Q C -0.532 175.210 176.000 -0.429 0.000 0.961 56 Q CA 0.672 56.249 55.803 -0.375 0.000 0.945 56 Q CB -0.681 27.759 28.738 -0.497 0.000 1.012 56 Q HN 0.781 nan 8.270 nan 0.000 0.515 57 H N 0.969 119.995 119.070 -0.074 0.000 2.457 57 H HA 0.497 5.052 4.556 -0.003 0.000 0.335 57 H C 0.157 175.474 175.328 -0.018 0.000 1.115 57 H CA -0.931 55.087 56.048 -0.050 0.000 1.219 57 H CB 1.565 31.303 29.762 -0.040 0.000 1.471 57 H HN 0.235 nan 8.280 nan 0.000 0.491 58 I N -1.079 119.568 120.570 0.128 0.000 2.934 58 I HA 0.246 4.417 4.170 0.000 0.000 0.315 58 I C 0.413 176.576 176.117 0.077 0.000 0.997 58 I CA -0.721 60.629 61.300 0.082 0.000 1.184 58 I CB 1.092 39.135 38.000 0.071 0.000 1.400 58 I HN 0.464 nan 8.210 nan 0.000 0.549 59 D N 1.454 121.886 120.400 0.053 0.000 2.123 59 D HA -0.174 4.466 4.640 0.000 0.000 0.196 59 D C 2.317 178.639 176.300 0.037 0.000 0.992 59 D CA 2.107 56.131 54.000 0.039 0.000 0.833 59 D CB -0.143 40.675 40.800 0.030 0.000 0.954 59 D HN 0.791 nan 8.370 nan 0.000 0.455 60 S N -0.028 115.698 115.700 0.045 0.000 2.465 60 S HA -0.173 4.297 4.470 0.000 0.000 0.241 60 S C 1.737 176.363 174.600 0.044 0.000 1.000 60 S CA 0.821 59.048 58.200 0.044 0.000 0.964 60 S CB -0.253 62.979 63.200 0.054 0.000 0.763 60 S HN 0.310 nan 8.310 nan 0.000 0.512 61 Q N 0.526 120.355 119.800 0.048 0.000 2.354 61 Q HA 0.166 4.506 4.340 0.000 0.000 0.203 61 Q C 1.980 177.962 176.000 -0.030 0.000 0.933 61 Q CA 0.326 56.147 55.803 0.031 0.000 0.901 61 Q CB -0.004 28.774 28.738 0.067 0.000 1.007 61 Q HN 0.588 nan 8.270 nan 0.000 0.495 62 K N 1.056 121.441 120.400 -0.025 0.000 2.020 62 K HA -0.202 4.118 4.320 0.000 0.000 0.212 62 K C 1.902 178.481 176.600 -0.034 0.000 1.050 62 K CA 1.438 57.698 56.287 -0.044 0.000 0.929 62 K CB -0.015 32.475 32.500 -0.017 0.000 0.714 62 K HN 0.051 nan 8.250 nan 0.000 0.443 63 K N 0.068 120.461 120.400 -0.012 0.000 2.097 63 K HA -0.071 4.249 4.320 0.000 0.000 0.205 63 K C 2.147 178.745 176.600 -0.004 0.000 1.050 63 K CA 1.055 57.339 56.287 -0.005 0.000 0.938 63 K CB -0.053 32.449 32.500 0.004 0.000 0.718 63 K HN 0.149 nan 8.250 nan 0.000 0.442 64 A N 1.199 124.018 122.820 -0.001 0.000 1.969 64 A HA -0.105 4.215 4.320 0.000 0.000 0.218 64 A C 2.043 179.625 177.584 -0.004 0.000 1.169 64 A CA 1.081 53.122 52.037 0.007 0.000 0.635 64 A CB -0.450 18.564 19.000 0.024 0.000 0.810 64 A HN 0.151 nan 8.150 nan 0.000 0.445 65 I N -0.198 120.349 120.570 -0.038 0.000 2.179 65 I HA -0.217 3.953 4.170 0.000 0.000 0.242 65 I C 2.404 178.506 176.117 -0.026 0.000 1.088 65 I CA 1.245 62.510 61.300 -0.058 0.000 1.357 65 I CB -0.293 37.610 38.000 -0.161 0.000 1.051 65 I HN 0.254 nan 8.210 nan 0.000 0.409 66 E N 0.582 120.768 120.200 -0.023 0.000 2.085 66 E HA -0.268 4.082 4.350 0.000 0.000 0.194 66 E C 2.132 178.738 176.600 0.010 0.000 0.994 66 E CA 1.132 57.529 56.400 -0.004 0.000 0.801 66 E CB -0.512 29.185 29.700 -0.005 0.000 0.743 66 E HN 0.449 nan 8.360 nan 0.000 0.453 67 R N 0.222 120.727 120.500 0.009 0.000 2.083 67 R HA -0.156 4.184 4.340 0.000 0.000 0.237 67 R C 2.353 178.667 176.300 0.023 0.000 1.137 67 R CA 1.832 57.941 56.100 0.015 0.000 0.951 67 R CB -0.247 30.060 30.300 0.013 0.000 0.851 67 R HN 0.082 nan 8.270 nan 0.000 0.434 68 M N 1.316 120.930 119.600 0.024 0.000 2.108 68 M HA -0.160 4.321 4.480 0.000 0.000 0.261 68 M C 1.675 178.007 176.300 0.053 0.000 1.066 68 M CA 1.872 57.193 55.300 0.034 0.000 1.107 68 M CB -0.044 32.577 32.600 0.034 0.000 1.356 68 M HN 0.055 nan 8.290 nan 0.000 0.406 69 K N -0.335 120.097 120.400 0.053 0.000 2.097 69 K HA -0.146 4.174 4.320 0.000 0.000 0.205 69 K C 1.612 178.271 176.600 0.098 0.000 1.050 69 K CA 1.461 57.800 56.287 0.086 0.000 0.938 69 K CB -0.374 32.166 32.500 0.067 0.000 0.718 69 K HN 0.368 nan 8.250 nan 0.000 0.442 70 D N 0.276 120.711 120.400 0.058 0.000 2.123 70 D HA -0.129 4.511 4.640 0.000 0.000 0.196 70 D C 1.844 178.164 176.300 0.034 0.000 0.992 70 D CA 1.365 55.389 54.000 0.039 0.000 0.833 70 D CB -0.415 40.399 40.800 0.023 0.000 0.954 70 D HN 0.118 nan 8.370 nan 0.000 0.455 71 T N 0.930 115.508 114.554 0.040 0.000 2.777 71 T HA -0.020 4.330 4.350 0.000 0.000 0.266 71 T C 2.187 176.921 174.700 0.056 0.000 1.040 71 T CA 0.415 62.537 62.100 0.037 0.000 1.141 71 T CB -0.172 68.716 68.868 0.034 0.000 0.868 71 T HN 0.114 nan 8.240 nan 0.000 0.444 72 L N 0.510 121.788 121.223 0.092 0.000 2.046 72 L HA -0.079 4.261 4.340 0.000 0.000 0.208 72 L C 2.867 179.803 176.870 0.111 0.000 1.077 72 L CA 1.381 56.307 54.840 0.144 0.000 0.747 72 L CB -0.517 41.663 42.059 0.201 0.000 0.896 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 R N 0.395 120.902 120.500 0.012 0.000 2.070 73 R HA -0.214 4.126 4.340 0.000 0.000 0.233 73 R C 2.313 178.533 176.300 -0.133 0.000 1.137 73 R CA 1.828 57.738 56.100 -0.317 0.000 0.945 73 R CB -0.287 29.829 30.300 -0.306 0.000 0.845 73 R HN 0.183 nan 8.270 nan 0.000 0.430 74 I N 0.808 121.346 120.570 -0.053 0.000 2.394 74 I HA -0.175 3.995 4.170 0.000 0.000 0.251 74 I C 1.692 177.800 176.117 -0.015 0.000 1.136 74 I CA 1.614 62.894 61.300 -0.034 0.000 1.425 74 I CB -0.191 37.796 38.000 -0.021 0.000 1.079 74 I HN 0.183 nan 8.210 nan 0.000 0.425 75 T N -0.300 114.265 114.554 0.017 0.000 2.674 75 T HA -0.248 4.102 4.350 0.000 0.000 0.265 75 T C 1.723 176.442 174.700 0.032 0.000 1.039 75 T CA 1.989 64.110 62.100 0.035 0.000 1.150 75 T CB -0.625 68.287 68.868 0.074 0.000 0.864 75 T HN 0.470 nan 8.240 nan 0.000 0.427 76 Y N 1.906 122.175 120.300 -0.051 0.000 2.081 76 Y HA -0.180 4.371 4.550 0.001 0.000 0.280 76 Y C 2.018 177.874 175.900 -0.073 0.000 1.163 76 Y CA 1.367 59.429 58.100 -0.063 0.000 1.135 76 Y CB -0.649 37.740 38.460 -0.118 0.000 0.970 76 Y HN 0.130 nan 8.280 nan 0.000 0.498 77 L N -0.417 120.707 121.223 -0.164 0.000 2.141 77 L HA -0.167 4.173 4.340 0.000 0.000 0.209 77 L C 2.267 179.017 176.870 -0.200 0.000 1.094 77 L CA 1.803 56.517 54.840 -0.210 0.000 0.763 77 L CB -0.811 41.210 42.059 -0.064 0.000 0.908 77 L HN 0.425 nan 8.230 nan 0.000 0.437 78 T N -4.358 110.113 114.554 -0.139 0.000 3.129 78 T HA 0.052 4.402 4.350 0.000 0.000 0.251 78 T C 0.622 175.257 174.700 -0.109 0.000 1.117 78 T CA -0.175 61.864 62.100 -0.101 0.000 1.034 78 T CB -0.109 68.725 68.868 -0.057 0.000 0.968 78 T HN 0.380 nan 8.240 nan 0.000 0.526 79 E N 0.882 120.984 120.200 -0.164 0.000 2.476 79 E HA -0.146 4.204 4.350 0.000 0.000 0.251 79 E C -0.804 175.766 176.600 -0.049 0.000 1.130 79 E CA 0.412 56.735 56.400 -0.129 0.000 0.736 79 E CB -2.326 27.303 29.700 -0.118 0.000 1.298 79 E HN 0.532 nan 8.360 nan 0.000 0.400 80 T N 1.323 115.860 114.554 -0.027 0.000 2.851 80 T HA 0.135 4.485 4.350 0.000 0.000 0.298 80 T C 0.478 175.201 174.700 0.039 0.000 0.977 80 T CA -0.251 61.851 62.100 0.004 0.000 1.126 80 T CB 0.803 69.675 68.868 0.006 0.000 0.916 80 T HN 0.062 nan 8.240 nan 0.000 0.529 81 K N 3.496 123.916 120.400 0.035 0.000 2.402 81 K HA 0.197 4.517 4.320 0.000 0.000 0.285 81 K C 0.169 176.798 176.600 0.048 0.000 1.054 81 K CA -0.059 56.257 56.287 0.049 0.000 1.001 81 K CB 0.328 32.843 32.500 0.025 0.000 0.946 81 K HN 0.545 nan 8.250 nan 0.000 0.473 82 I N 2.600 123.217 120.570 0.079 0.000 2.588 82 I HA -0.107 4.063 4.170 0.000 0.000 0.283 82 I C 1.292 177.397 176.117 -0.020 0.000 1.119 82 I CA 0.149 61.476 61.300 0.046 0.000 1.419 82 I CB 0.846 38.908 38.000 0.105 0.000 1.394 82 I HN 0.703 nan 8.210 nan 0.000 0.562 83 D N 4.865 125.246 120.400 -0.031 0.000 2.394 83 D HA 0.088 4.728 4.640 0.000 0.000 0.237 83 D C 0.093 176.349 176.300 -0.073 0.000 1.028 83 D CA 1.289 55.261 54.000 -0.047 0.000 0.937 83 D CB 0.486 41.267 40.800 -0.032 0.000 1.072 83 D HN 0.388 nan 8.370 nan 0.000 0.457 84 K N -0.361 119.997 120.400 -0.070 0.000 2.385 84 K HA 0.583 4.903 4.320 0.000 0.000 0.248 84 K C -1.127 175.407 176.600 -0.110 0.000 0.955 84 K CA -0.682 55.555 56.287 -0.083 0.000 0.816 84 K CB 2.683 35.145 32.500 -0.065 0.000 1.250 84 K HN 0.014 nan 8.250 nan 0.000 0.434 85 L N 1.458 122.596 121.223 -0.141 0.000 2.341 85 L HA 0.444 4.784 4.340 0.000 0.000 0.278 85 L C -0.716 176.060 176.870 -0.156 0.000 1.005 85 L CA -1.034 53.684 54.840 -0.204 0.000 0.818 85 L CB 1.880 43.685 42.059 -0.423 0.000 1.259 85 L HN 0.682 nan 8.230 nan 0.000 0.418 86 c N 5.394 123.881 118.600 -0.188 0.000 2.325 86 c HA 0.712 5.282 4.570 0.000 0.000 0.347 86 c C 0.166 174.070 174.090 -0.309 0.000 1.263 86 c CA -0.438 55.757 56.329 -0.224 0.000 1.806 86 c CB -0.289 42.061 42.510 -0.266 0.000 2.405 86 c HN 0.597 nan 8.230 nan 0.000 0.537 87 V N 4.761 124.545 119.914 -0.217 0.000 2.876 87 V HA 0.683 4.803 4.120 0.000 0.000 0.312 87 V C -0.710 175.311 176.094 -0.121 0.000 1.085 87 V CA -0.941 61.271 62.300 -0.147 0.000 0.945 87 V CB 1.555 33.434 31.823 0.093 0.000 1.017 87 V HN 0.908 nan 8.190 nan 0.000 0.428 88 W N 3.376 124.723 121.300 0.078 0.000 2.287 88 W HA 0.330 4.991 4.660 0.002 0.000 0.313 88 W C 0.559 177.147 176.519 0.115 0.000 1.267 88 W CA 0.003 57.395 57.345 0.077 0.000 1.201 88 W CB 1.294 30.782 29.460 0.046 0.000 1.196 88 W HN 1.029 nan 8.180 nan 0.000 0.536 89 N N 0.978 119.867 118.700 0.315 0.000 2.230 89 N HA -0.132 4.608 4.740 0.000 0.000 0.202 89 N C 0.297 175.915 175.510 0.180 0.000 1.119 89 N CA 0.011 53.203 53.050 0.237 0.000 0.851 89 N CB -0.439 38.170 38.487 0.202 0.000 0.990 89 N HN 0.259 nan 8.380 nan 0.000 0.497 90 N N 0.144 118.955 118.700 0.184 0.000 2.276 90 N HA 0.064 4.804 4.740 0.000 0.000 0.212 90 N C -0.558 174.999 175.510 0.079 0.000 1.127 90 N CA -0.011 53.105 53.050 0.110 0.000 0.834 90 N CB 0.320 38.860 38.487 0.088 0.000 1.014 90 N HN -0.016 nan 8.380 nan 0.000 0.491 91 K N -0.152 120.313 120.400 0.108 0.000 2.435 91 K HA 0.467 4.787 4.320 0.000 0.000 0.251 91 K C -0.953 175.691 176.600 0.074 0.000 0.954 91 K CA -0.388 55.944 56.287 0.076 0.000 0.820 91 K CB 2.009 34.561 32.500 0.086 0.000 1.292 91 K HN -0.046 nan 8.250 nan 0.000 0.436 92 T N 3.230 117.808 114.554 0.041 0.000 2.847 92 T HA 0.388 4.738 4.350 0.000 0.000 0.291 92 T C -2.174 172.529 174.700 0.005 0.000 0.998 92 T CA -1.253 60.859 62.100 0.020 0.000 0.967 92 T CB 1.553 70.426 68.868 0.007 0.000 0.954 92 T HN 0.375 nan 8.240 nan 0.000 0.441 93 P HA 0.186 nan 4.420 nan 0.000 0.273 93 P C -0.194 177.137 177.300 0.052 0.000 1.250 93 P CA -0.603 62.480 63.100 -0.027 0.000 0.793 93 P CB 0.597 32.242 31.700 -0.090 0.000 1.011 94 N N -0.542 118.200 118.700 0.070 0.000 2.294 94 N HA 0.073 4.813 4.740 0.000 0.000 0.248 94 N C 0.196 175.905 175.510 0.331 0.000 1.242 94 N CA 0.310 53.504 53.050 0.240 0.000 0.848 94 N CB 0.136 38.828 38.487 0.341 0.000 1.084 94 N HN 0.349 nan 8.380 nan 0.000 0.457 95 S N 2.177 118.087 115.700 0.350 0.000 2.451 95 S HA 0.379 4.849 4.470 0.000 0.000 0.301 95 S C -0.241 174.584 174.600 0.375 0.000 1.116 95 S CA -0.862 57.561 58.200 0.371 0.000 1.093 95 S CB 0.404 63.842 63.200 0.397 0.000 1.017 95 S HN 0.339 nan 8.310 nan 0.000 0.482 96 I N 4.731 125.448 120.570 0.246 0.000 2.471 96 I HA 0.239 4.409 4.170 0.000 0.000 0.286 96 I C 1.138 177.278 176.117 0.038 0.000 1.079 96 I CA -0.144 61.191 61.300 0.060 0.000 1.398 96 I CB 1.184 39.200 38.000 0.027 0.000 1.403 96 I HN 0.883 nan 8.210 nan 0.000 0.530 97 A N 5.384 128.003 122.820 -0.334 0.000 2.013 97 A HA 0.733 5.053 4.320 0.000 0.000 0.204 97 A C 0.784 178.179 177.584 -0.316 0.000 1.262 97 A CA 0.692 52.361 52.037 -0.612 0.000 0.800 97 A CB 0.308 18.380 19.000 -1.547 0.000 0.909 97 A HN 0.737 nan 8.150 nan 0.000 0.472 98 A N -1.093 121.570 122.820 -0.261 0.000 2.612 98 A HA 0.696 5.016 4.320 0.000 0.000 0.293 98 A C -1.352 176.155 177.584 -0.129 0.000 1.075 98 A CA -0.244 51.697 52.037 -0.160 0.000 0.680 98 A CB 0.694 19.598 19.000 -0.160 0.000 1.279 98 A HN 0.664 nan 8.150 nan 0.000 0.411 99 I N 0.748 121.269 120.570 -0.080 0.000 2.769 99 I HA 0.718 4.888 4.170 0.000 0.000 0.298 99 I C -0.368 175.723 176.117 -0.043 0.000 1.128 99 I CA -0.281 60.982 61.300 -0.062 0.000 1.031 99 I CB 2.313 40.296 38.000 -0.028 0.000 1.235 99 I HN 1.013 nan 8.210 nan 0.000 0.423 100 S N 6.589 122.265 115.700 -0.040 0.000 2.570 100 S HA 0.825 5.295 4.470 0.000 0.000 0.286 100 S C -1.005 173.585 174.600 -0.017 0.000 1.099 100 S CA -0.846 57.338 58.200 -0.027 0.000 0.913 100 S CB 2.147 65.328 63.200 -0.033 0.000 1.085 100 S HN 0.605 nan 8.310 nan 0.000 0.480 101 M N 2.088 121.682 119.600 -0.009 0.000 2.326 101 M HA 0.488 4.968 4.480 0.000 0.000 0.292 101 M C -1.026 175.270 176.300 -0.006 0.000 1.081 101 M CA -0.492 54.806 55.300 -0.003 0.000 0.919 101 M CB 2.743 35.346 32.600 0.006 0.000 1.634 101 M HN 0.892 nan 8.290 nan 0.000 0.451 102 K N 1.240 121.636 120.400 -0.007 0.000 2.318 102 K HA 0.737 5.057 4.320 0.000 0.000 0.249 102 K C -1.309 175.288 176.600 -0.005 0.000 0.942 102 K CA -0.842 55.440 56.287 -0.007 0.000 0.808 102 K CB 2.189 34.683 32.500 -0.010 0.000 1.189 102 K HN 0.567 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667