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 2qea_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXADLTHEFW DRLEDVRSGX LGIKGQGRLI PXSPQTDDDA PGAIWFITAK DATA SEQUENCE GTDLAKGVAA GPQPAQFVVS DDGEGLYADL DGTLERSTDR EALDEFWSFV DATA SEQUENCE ADAWFDGGQH DPDVCLLKFT PASGEISITE GGGARFLYEI AKAHLTDETP DATA SEQUENCE DXGEQATVTF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.912 174.900 0.020 0.000 0.946 0 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 D N 0.703 121.216 120.400 0.189 0.000 2.117 3 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 3 D C 1.814 178.216 176.300 0.170 0.000 0.987 3 D CA 1.490 55.618 54.000 0.213 0.000 0.829 3 D CB -0.162 40.709 40.800 0.119 0.000 0.961 3 D HN 0.467 nan 8.370 nan 0.000 0.460 4 L N 0.483 121.759 121.223 0.089 0.000 2.141 4 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 4 L C 1.988 178.892 176.870 0.056 0.000 1.094 4 L CA 1.128 56.005 54.840 0.062 0.000 0.763 4 L CB -0.223 41.842 42.059 0.010 0.000 0.908 4 L HN 0.003 nan 8.230 nan 0.000 0.437 5 T N -1.738 112.808 114.554 -0.014 0.000 2.737 5 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 5 T C 1.584 176.407 174.700 0.203 0.000 1.038 5 T CA 1.733 63.800 62.100 -0.056 0.000 1.144 5 T CB -0.481 68.264 68.868 -0.204 0.000 0.866 5 T HN 0.497 nan 8.240 nan 0.000 0.434 6 H N 0.603 119.834 119.070 0.268 0.000 2.352 6 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 6 H C 2.485 177.981 175.328 0.280 0.000 1.097 6 H CA 1.572 57.809 56.048 0.314 0.000 1.311 6 H CB -0.031 29.846 29.762 0.192 0.000 1.377 6 H HN 0.245 nan 8.280 nan 0.000 0.504 7 E N 0.366 120.752 120.200 0.311 0.000 2.150 7 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 7 E C 1.814 178.521 176.600 0.178 0.000 0.985 7 E CA 0.652 57.177 56.400 0.208 0.000 0.814 7 E CB -0.322 29.470 29.700 0.153 0.000 0.752 7 E HN 0.468 nan 8.360 nan 0.000 0.466 8 F N -0.778 119.193 119.950 0.034 0.000 2.075 8 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 8 F C 1.558 177.321 175.800 -0.062 0.000 1.113 8 F CA 1.861 59.815 58.000 -0.078 0.000 1.218 8 F CB -0.604 38.281 39.000 -0.193 0.000 0.984 8 F HN 0.078 nan 8.300 nan 0.000 0.472 9 W N 0.699 122.068 121.300 0.115 0.000 2.402 9 W HA -0.148 4.512 4.660 -0.000 0.000 0.286 9 W C 2.419 178.920 176.519 -0.029 0.000 1.221 9 W CA 0.959 58.303 57.345 -0.002 0.000 1.257 9 W CB -0.631 28.942 29.460 0.188 0.000 1.120 9 W HN 0.096 nan 8.180 nan 0.000 0.551 10 D N 0.459 121.003 120.400 0.240 0.000 2.104 10 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 10 D C 1.959 178.290 176.300 0.052 0.000 0.994 10 D CA 1.486 55.575 54.000 0.149 0.000 0.830 10 D CB -0.047 40.840 40.800 0.146 0.000 0.959 10 D HN 0.107 nan 8.370 nan 0.000 0.452 11 R N -0.605 119.883 120.500 -0.020 0.000 2.210 11 R HA 0.055 4.395 4.340 -0.000 0.000 0.203 11 R C 2.141 178.358 176.300 -0.138 0.000 1.010 11 R CA -0.019 56.038 56.100 -0.071 0.000 1.008 11 R CB -0.150 30.104 30.300 -0.076 0.000 0.923 11 R HN 0.166 nan 8.270 nan 0.000 0.469 12 L N 2.106 123.176 121.223 -0.255 0.000 2.187 12 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 12 L C 1.612 178.415 176.870 -0.111 0.000 1.100 12 L CA 1.751 56.416 54.840 -0.291 0.000 0.765 12 L CB -0.264 41.458 42.059 -0.563 0.000 0.904 12 L HN 0.129 nan 8.230 nan 0.000 0.437 13 E N -0.560 119.618 120.200 -0.037 0.000 2.058 13 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 13 E C 1.340 177.938 176.600 -0.003 0.000 0.997 13 E CA 1.535 57.941 56.400 0.009 0.000 0.801 13 E CB -0.154 29.575 29.700 0.049 0.000 0.746 13 E HN 0.548 nan 8.360 nan 0.000 0.450 14 D N 0.014 120.405 120.400 -0.016 0.000 2.363 14 D HA -0.014 4.626 4.640 -0.000 0.000 0.226 14 D C -0.253 176.028 176.300 -0.031 0.000 1.020 14 D CA 0.256 54.247 54.000 -0.015 0.000 0.892 14 D CB 0.269 41.060 40.800 -0.014 0.000 0.900 14 D HN -0.076 nan 8.370 nan 0.000 0.531 15 V N 1.117 121.001 119.914 -0.049 0.000 2.405 15 V HA 0.263 4.383 4.120 -0.000 0.000 0.264 15 V C 1.756 177.839 176.094 -0.018 0.000 1.048 15 V CA 0.144 62.413 62.300 -0.052 0.000 0.966 15 V CB 0.607 32.384 31.823 -0.075 0.000 1.015 15 V HN 0.145 nan 8.190 nan 0.000 0.477 16 R N 3.601 124.094 120.500 -0.013 0.000 2.115 16 R HA 0.107 4.447 4.340 -0.000 0.000 0.226 16 R C 1.022 177.334 176.300 0.020 0.000 1.100 16 R CA 1.415 57.516 56.100 0.002 0.000 0.980 16 R CB -0.279 30.022 30.300 0.003 0.000 0.875 16 R HN 0.643 nan 8.270 nan 0.000 0.445 17 S N -2.440 113.273 115.700 0.022 0.000 2.599 17 S HA 0.793 5.263 4.470 -0.000 0.000 0.287 17 S C -0.138 174.489 174.600 0.045 0.000 1.105 17 S CA -0.288 57.940 58.200 0.046 0.000 0.899 17 S CB 2.138 65.343 63.200 0.009 0.000 1.100 17 S HN 0.909 nan 8.310 nan 0.000 0.482 21 G N 2.917 111.645 108.800 -0.120 0.000 2.616 21 G HA2 0.531 4.491 3.960 -0.000 0.000 0.294 21 G HA3 0.531 4.491 3.960 -0.000 0.000 0.294 21 G C -1.819 173.066 174.900 -0.024 0.000 1.489 21 G CA -0.677 44.380 45.100 -0.073 0.000 0.836 21 G HN 0.636 nan 8.290 nan 0.000 0.527 22 I N 1.161 121.722 120.570 -0.016 0.000 2.365 22 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 22 I C 0.595 176.719 176.117 0.011 0.000 1.004 22 I CA -0.618 60.688 61.300 0.010 0.000 1.311 22 I CB 1.495 39.495 38.000 0.000 0.000 1.401 22 I HN 0.234 nan 8.210 nan 0.000 0.491 23 K N 4.337 124.752 120.400 0.024 0.000 2.451 23 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 23 K C 0.992 177.597 176.600 0.008 0.000 1.020 23 K CA 0.652 56.949 56.287 0.018 0.000 1.008 23 K CB 0.373 32.888 32.500 0.025 0.000 0.917 23 K HN 1.005 nan 8.250 nan 0.000 0.478 24 G N 2.682 111.485 108.800 0.004 0.000 2.153 24 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 24 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 24 G C -0.230 174.669 174.900 -0.002 0.000 0.994 24 G CA -0.007 45.094 45.100 0.001 0.000 0.698 24 G HN 0.626 nan 8.290 nan 0.000 0.521 25 Q N -0.395 119.403 119.800 -0.004 0.000 2.533 25 Q HA 0.517 4.857 4.340 -0.000 0.000 0.251 25 Q C 0.753 176.746 176.000 -0.011 0.000 0.966 25 Q CA -0.075 55.724 55.803 -0.006 0.000 0.714 25 Q CB 1.531 30.266 28.738 -0.006 0.000 1.284 25 Q HN 1.553 nan 8.270 nan 0.000 0.478 26 G N 2.372 111.165 108.800 -0.011 0.000 2.601 26 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 26 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 26 G C -0.463 174.427 174.900 -0.018 0.000 1.294 26 G CA -0.493 44.599 45.100 -0.014 0.000 0.912 26 G HN 0.528 nan 8.290 nan 0.000 0.574 27 R N -1.195 119.292 120.500 -0.022 0.000 2.782 27 R HA 0.647 4.987 4.340 -0.000 0.000 0.258 27 R C 0.243 176.520 176.300 -0.038 0.000 1.055 27 R CA -0.984 55.100 56.100 -0.027 0.000 1.065 27 R CB 0.797 31.082 30.300 -0.025 0.000 1.172 27 R HN 0.443 nan 8.270 nan 0.000 0.510 28 L N 2.723 123.919 121.223 -0.045 0.000 2.416 28 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 28 L C 0.371 177.203 176.870 -0.063 0.000 1.161 28 L CA -0.085 54.718 54.840 -0.062 0.000 0.845 28 L CB 0.246 42.261 42.059 -0.072 0.000 1.119 28 L HN 0.495 nan 8.230 nan 0.000 0.464 29 I N 0.597 121.122 120.570 -0.075 0.000 2.740 29 I HA 0.665 4.835 4.170 -0.000 0.000 0.303 29 I C -2.344 173.728 176.117 -0.075 0.000 1.044 29 I CA -2.264 58.994 61.300 -0.070 0.000 1.064 29 I CB 1.847 39.805 38.000 -0.070 0.000 1.249 29 I HN 0.346 nan 8.210 nan 0.000 0.433 33 P HA 0.283 nan 4.420 nan 0.000 0.276 33 P C -1.223 175.859 177.300 -0.365 0.000 1.235 33 P CA -0.356 62.476 63.100 -0.446 0.000 0.772 33 P CB 0.602 32.209 31.700 -0.156 0.000 0.871 34 Q N 2.167 121.638 119.800 -0.549 0.000 2.341 34 Q HA 0.477 4.817 4.340 -0.000 0.000 0.268 34 Q C 0.294 175.845 176.000 -0.747 0.000 1.013 34 Q CA -0.211 55.286 55.803 -0.510 0.000 0.798 34 Q CB 2.099 30.529 28.738 -0.514 0.000 1.253 34 Q HN 0.572 nan 8.270 nan 0.000 0.457 35 T N -1.685 112.662 114.554 -0.346 0.000 2.841 35 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 35 T C -1.145 173.700 174.700 0.242 0.000 1.166 35 T CA -0.762 61.290 62.100 -0.081 0.000 1.007 35 T CB 2.537 71.457 68.868 0.088 0.000 1.253 35 T HN 0.251 nan 8.240 nan 0.000 0.511 36 D N 0.314 120.897 120.400 0.304 0.000 2.855 36 D HA 0.258 4.898 4.640 -0.000 0.000 0.241 36 D C 0.017 176.409 176.300 0.153 0.000 1.277 36 D CA -0.446 53.699 54.000 0.242 0.000 0.918 36 D CB 1.850 42.796 40.800 0.244 0.000 1.462 36 D HN 0.682 nan 8.370 nan 0.000 0.559 37 D N 1.932 122.413 120.400 0.136 0.000 2.371 37 D HA -0.122 4.518 4.640 -0.000 0.000 0.221 37 D C 0.634 176.979 176.300 0.075 0.000 0.986 37 D CA 0.449 54.525 54.000 0.127 0.000 0.899 37 D CB 0.286 41.188 40.800 0.170 0.000 0.902 37 D HN 0.221 nan 8.370 nan 0.000 0.530 38 D N 0.857 121.291 120.400 0.058 0.000 2.149 38 D HA 0.057 4.697 4.640 -0.000 0.000 0.201 38 D C 0.666 176.972 176.300 0.011 0.000 0.972 38 D CA 1.412 55.431 54.000 0.033 0.000 0.835 38 D CB -0.086 40.727 40.800 0.022 0.000 0.966 38 D HN 0.363 nan 8.370 nan 0.000 0.476 39 A N 1.382 124.208 122.820 0.010 0.000 3.064 39 A HA 0.398 4.718 4.320 -0.000 0.000 0.339 39 A C -2.385 175.141 177.584 -0.097 0.000 1.078 39 A CA -1.074 50.955 52.037 -0.013 0.000 0.869 39 A CB 0.341 19.362 19.000 0.035 0.000 1.067 39 A HN -0.052 nan 8.150 nan 0.000 0.480 40 P HA 0.576 nan 4.420 nan 0.000 0.276 40 P C 0.801 177.628 177.300 -0.787 0.000 1.252 40 P CA 0.921 63.548 63.100 -0.789 0.000 0.802 40 P CB 1.591 32.709 31.700 -0.969 0.000 1.035 41 G N -0.868 107.153 108.800 -1.297 0.000 2.797 41 G HA2 0.128 4.088 3.960 -0.000 0.000 0.195 41 G HA3 0.128 4.088 3.960 -0.000 0.000 0.195 41 G C -0.130 174.615 174.900 -0.257 0.000 1.026 41 G CA 0.242 45.028 45.100 -0.523 0.000 0.759 41 G HN 0.883 nan 8.290 nan 0.000 0.475 42 A N -0.080 122.577 122.820 -0.271 0.000 2.435 42 A HA 0.851 5.171 4.320 -0.000 0.000 0.304 42 A C -0.871 176.588 177.584 -0.208 0.000 1.064 42 A CA -0.599 51.285 52.037 -0.255 0.000 0.727 42 A CB 1.218 19.881 19.000 -0.563 0.000 1.284 42 A HN 0.655 nan 8.150 nan 0.000 0.415 43 I N 1.127 121.534 120.570 -0.273 0.000 2.362 43 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 43 I C -1.158 174.489 176.117 -0.784 0.000 0.994 43 I CA -0.233 60.837 61.300 -0.382 0.000 1.158 43 I CB 1.261 39.080 38.000 -0.302 0.000 1.315 43 I HN 0.697 nan 8.210 nan 0.000 0.451 44 W N 6.199 127.030 121.300 -0.782 0.000 2.496 44 W HA 0.614 5.274 4.660 -0.000 0.000 0.327 44 W C -0.816 175.128 176.519 -0.959 0.000 1.086 44 W CA -0.369 56.570 57.345 -0.676 0.000 1.222 44 W CB 0.954 30.040 29.460 -0.624 0.000 1.304 44 W HN 0.137 nan 8.180 nan 0.000 0.547 45 F N 2.811 122.785 119.950 0.040 0.000 2.569 45 F HA 0.524 5.051 4.527 -0.000 0.000 0.312 45 F C -0.219 175.601 175.800 0.034 0.000 1.109 45 F CA -1.117 56.867 58.000 -0.026 0.000 0.919 45 F CB 1.168 40.111 39.000 -0.096 0.000 1.211 45 F HN -0.042 nan 8.300 nan 0.000 0.446 46 I N 2.354 123.030 120.570 0.176 0.000 2.312 46 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 46 I C 0.011 176.193 176.117 0.109 0.000 1.008 46 I CA -0.086 61.287 61.300 0.121 0.000 1.226 46 I CB 1.715 39.758 38.000 0.072 0.000 1.371 46 I HN 0.642 nan 8.210 nan 0.000 0.468 47 T N 4.333 118.953 114.554 0.111 0.000 2.804 47 T HA 0.748 5.098 4.350 -0.000 0.000 0.290 47 T C -0.931 173.922 174.700 0.255 0.000 1.099 47 T CA -0.465 61.723 62.100 0.146 0.000 1.011 47 T CB 1.700 70.598 68.868 0.051 0.000 1.291 47 T HN 0.585 nan 8.240 nan 0.000 0.523 48 A N 1.442 124.444 122.820 0.303 0.000 2.316 48 A HA 0.502 4.822 4.320 -0.000 0.000 0.284 48 A C 1.139 178.824 177.584 0.170 0.000 1.115 48 A CA -0.335 51.909 52.037 0.346 0.000 0.812 48 A CB 0.398 19.574 19.000 0.293 0.000 1.064 48 A HN 0.956 nan 8.150 nan 0.000 0.489 49 K N 1.806 122.297 120.400 0.152 0.000 2.147 49 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 49 K C 1.791 178.438 176.600 0.078 0.000 1.049 49 K CA 1.438 57.780 56.287 0.092 0.000 0.936 49 K CB -0.042 32.506 32.500 0.080 0.000 0.722 49 K HN 0.822 nan 8.250 nan 0.000 0.446 50 G N 1.671 110.527 108.800 0.092 0.000 2.598 50 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 50 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 50 G C 0.685 175.617 174.900 0.053 0.000 1.131 50 G CA 0.483 45.625 45.100 0.069 0.000 0.785 50 G HN 0.371 nan 8.290 nan 0.000 0.539 51 T N -1.760 112.825 114.554 0.052 0.000 2.813 51 T HA 0.201 4.551 4.350 -0.000 0.000 0.297 51 T C 0.802 175.510 174.700 0.013 0.000 1.036 51 T CA -0.039 62.077 62.100 0.026 0.000 1.044 51 T CB 1.288 70.163 68.868 0.013 0.000 0.993 51 T HN -0.066 nan 8.240 nan 0.000 0.535 52 D N 0.340 120.740 120.400 -0.000 0.000 2.144 52 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 52 D C 2.097 178.389 176.300 -0.013 0.000 0.978 52 D CA 0.880 54.877 54.000 -0.005 0.000 0.833 52 D CB -0.334 40.459 40.800 -0.011 0.000 0.961 52 D HN 0.494 nan 8.370 nan 0.000 0.470 53 L N 0.532 121.739 121.223 -0.027 0.000 2.046 53 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 53 L C 2.472 179.333 176.870 -0.016 0.000 1.077 53 L CA 1.125 55.942 54.840 -0.039 0.000 0.747 53 L CB -0.423 41.587 42.059 -0.081 0.000 0.896 53 L HN -0.005 nan 8.230 nan 0.000 0.432 54 A N 0.269 123.088 122.820 -0.000 0.000 1.855 54 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 54 A C 2.324 179.918 177.584 0.017 0.000 1.191 54 A CA 1.589 53.636 52.037 0.017 0.000 0.613 54 A CB -0.342 18.679 19.000 0.035 0.000 0.829 54 A HN 0.294 nan 8.150 nan 0.000 0.442 55 K N -0.717 119.693 120.400 0.016 0.000 2.147 55 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 55 K C 2.030 178.636 176.600 0.009 0.000 1.049 55 K CA 0.975 57.272 56.287 0.015 0.000 0.936 55 K CB -0.395 32.115 32.500 0.016 0.000 0.722 55 K HN 0.478 nan 8.250 nan 0.000 0.446 56 G N 1.088 109.891 108.800 0.004 0.000 2.432 56 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 56 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 56 G C 1.339 176.241 174.900 0.003 0.000 1.135 56 G CA 1.086 46.187 45.100 0.001 0.000 0.767 56 G HN 0.295 nan 8.290 nan 0.000 0.550 57 V N -2.689 117.227 119.914 0.005 0.000 3.376 57 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 57 V C 2.137 178.237 176.094 0.010 0.000 1.393 57 V CA 0.554 62.858 62.300 0.006 0.000 1.125 57 V CB 0.092 31.919 31.823 0.007 0.000 1.037 57 V HN 0.280 nan 8.190 nan 0.000 0.440 58 A N 1.295 124.122 122.820 0.012 0.000 1.898 58 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 58 A C 2.410 180.001 177.584 0.012 0.000 1.181 58 A CA 1.983 54.029 52.037 0.015 0.000 0.620 58 A CB -0.751 18.259 19.000 0.016 0.000 0.819 58 A HN 1.010 nan 8.150 nan 0.000 0.442 59 A N -1.484 121.341 122.820 0.009 0.000 1.969 59 A HA 0.432 4.752 4.320 -0.000 0.000 0.218 59 A C 1.332 178.919 177.584 0.005 0.000 1.169 59 A CA 1.797 53.838 52.037 0.007 0.000 0.635 59 A CB -0.607 18.396 19.000 0.005 0.000 0.810 59 A HN 1.732 nan 8.150 nan 0.000 0.445 60 G N -2.746 106.056 108.800 0.003 0.000 2.315 60 G HA2 0.416 4.376 3.960 -0.000 0.000 0.294 60 G HA3 0.416 4.376 3.960 -0.000 0.000 0.294 60 G C -3.504 171.393 174.900 -0.005 0.000 1.300 60 G CA -0.637 44.463 45.100 -0.000 0.000 0.843 60 G HN -0.059 nan 8.290 nan 0.000 0.527 61 P HA 0.285 nan 4.420 nan 0.000 0.265 61 P C -0.791 176.498 177.300 -0.019 0.000 1.193 61 P CA 0.255 63.341 63.100 -0.023 0.000 0.765 61 P CB 0.711 32.390 31.700 -0.036 0.000 0.823 62 Q N 3.107 122.897 119.800 -0.017 0.000 2.372 62 Q HA 0.422 4.762 4.340 -0.000 0.000 0.273 62 Q C -2.563 173.434 176.000 -0.006 0.000 1.078 62 Q CA -2.382 53.417 55.803 -0.008 0.000 0.806 62 Q CB 1.520 30.259 28.738 0.002 0.000 1.332 62 Q HN 0.236 nan 8.270 nan 0.000 0.435 63 P HA 0.182 nan 4.420 nan 0.000 0.264 63 P C -1.261 176.070 177.300 0.052 0.000 1.193 63 P CA 0.319 63.425 63.100 0.009 0.000 0.763 63 P CB 0.596 32.301 31.700 0.008 0.000 0.810 64 A N 2.839 125.729 122.820 0.116 0.000 2.527 64 A HA 0.668 4.988 4.320 -0.000 0.000 0.293 64 A C -1.271 176.515 177.584 0.337 0.000 1.117 64 A CA -0.541 51.630 52.037 0.222 0.000 0.723 64 A CB 1.607 20.801 19.000 0.322 0.000 1.313 64 A HN 0.478 nan 8.150 nan 0.000 0.411 65 Q N -0.026 119.901 119.800 0.211 0.000 2.365 65 Q HA 0.674 5.014 4.340 -0.000 0.000 0.269 65 Q C -2.304 173.676 176.000 -0.033 0.000 1.061 65 Q CA -0.540 55.345 55.803 0.137 0.000 0.816 65 Q CB 1.784 30.553 28.738 0.053 0.000 1.325 65 Q HN 0.692 nan 8.270 nan 0.000 0.446 66 F N 3.963 123.719 119.950 -0.323 0.000 2.612 66 F HA 0.451 4.978 4.527 -0.000 0.000 0.332 66 F C -1.791 173.894 175.800 -0.191 0.000 1.167 66 F CA -0.604 57.115 58.000 -0.467 0.000 0.970 66 F CB 1.309 39.713 39.000 -0.994 0.000 1.234 66 F HN 0.292 nan 8.300 nan 0.000 0.453 67 V N 6.508 126.062 119.914 -0.600 0.000 2.435 67 V HA 0.648 4.768 4.120 -0.000 0.000 0.290 67 V C -0.566 175.138 176.094 -0.650 0.000 1.030 67 V CA -0.761 61.270 62.300 -0.449 0.000 0.881 67 V CB 1.558 33.237 31.823 -0.239 0.000 0.983 67 V HN 0.547 nan 8.190 nan 0.000 0.445 68 V N 3.299 122.966 119.914 -0.411 0.000 2.680 68 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 68 V C -0.156 175.855 176.094 -0.139 0.000 1.052 68 V CA -0.343 61.764 62.300 -0.321 0.000 0.908 68 V CB 2.086 33.772 31.823 -0.229 0.000 1.001 68 V HN 0.861 nan 8.190 nan 0.000 0.431 69 S N 2.863 118.483 115.700 -0.134 0.000 2.511 69 S HA 0.347 4.817 4.470 -0.000 0.000 0.233 69 S C -1.695 172.810 174.600 -0.158 0.000 1.104 69 S CA -0.566 57.610 58.200 -0.039 0.000 1.129 69 S CB 0.500 63.761 63.200 0.101 0.000 1.159 69 S HN 0.868 nan 8.310 nan 0.000 0.451 70 D N 3.213 123.365 120.400 -0.413 0.000 2.542 70 D HA 0.287 4.927 4.640 -0.000 0.000 0.252 70 D C 0.049 176.120 176.300 -0.381 0.000 1.222 70 D CA -0.347 53.468 54.000 -0.308 0.000 0.895 70 D CB 1.720 42.367 40.800 -0.255 0.000 1.207 70 D HN 0.443 nan 8.370 nan 0.000 0.558 71 D N 2.383 122.692 120.400 -0.151 0.000 2.149 71 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 71 D C 1.975 178.223 176.300 -0.086 0.000 0.972 71 D CA 0.780 54.742 54.000 -0.065 0.000 0.835 71 D CB 0.029 40.816 40.800 -0.022 0.000 0.966 71 D HN 0.645 nan 8.370 nan 0.000 0.476 72 G N 0.969 109.720 108.800 -0.082 0.000 2.440 72 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 72 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 72 G C 1.521 176.384 174.900 -0.061 0.000 1.154 72 G CA 0.604 45.670 45.100 -0.056 0.000 0.767 72 G HN 0.165 nan 8.290 nan 0.000 0.552 73 E N -0.109 120.030 120.200 -0.103 0.000 2.340 73 E HA 0.135 4.485 4.350 -0.000 0.000 0.194 73 E C 1.792 178.320 176.600 -0.119 0.000 0.996 73 E CA 0.600 56.940 56.400 -0.101 0.000 0.869 73 E CB 0.016 29.644 29.700 -0.119 0.000 0.835 73 E HN 0.413 nan 8.360 nan 0.000 0.493 74 G N 2.131 110.812 108.800 -0.199 0.000 2.246 74 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 74 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 74 G C -0.297 174.434 174.900 -0.283 0.000 1.055 74 G CA 0.548 45.544 45.100 -0.173 0.000 0.851 74 G HN 0.170 nan 8.290 nan 0.000 0.500 75 L N 0.678 121.571 121.223 -0.550 0.000 2.319 75 L HA 0.830 5.170 4.340 -0.000 0.000 0.281 75 L C -0.879 175.626 176.870 -0.607 0.000 1.005 75 L CA -1.938 52.685 54.840 -0.361 0.000 0.828 75 L CB 0.848 42.776 42.059 -0.218 0.000 1.227 75 L HN 0.156 nan 8.230 nan 0.000 0.415 76 Y N 4.105 124.420 120.300 0.026 0.000 2.391 76 Y HA 0.848 5.398 4.550 -0.000 0.000 0.341 76 Y C 0.026 175.945 175.900 0.031 0.000 0.965 76 Y CA -0.736 57.365 58.100 0.002 0.000 1.067 76 Y CB 2.153 40.605 38.460 -0.014 0.000 1.199 76 Y HN 0.752 nan 8.280 nan 0.000 0.450 77 A N 2.046 124.943 122.820 0.130 0.000 2.532 77 A HA 0.498 4.818 4.320 -0.000 0.000 0.296 77 A C -2.139 175.452 177.584 0.013 0.000 1.058 77 A CA -0.698 51.393 52.037 0.089 0.000 0.729 77 A CB 1.365 20.469 19.000 0.173 0.000 1.285 77 A HN 0.591 nan 8.150 nan 0.000 0.396 78 D N 2.432 122.838 120.400 0.009 0.000 2.441 78 D HA 0.580 5.220 4.640 -0.000 0.000 0.231 78 D C -0.880 175.438 176.300 0.030 0.000 1.073 78 D CA 0.075 54.071 54.000 -0.006 0.000 0.850 78 D CB 0.588 41.386 40.800 -0.004 0.000 1.062 78 D HN 0.436 nan 8.370 nan 0.000 0.524 79 L N 2.963 124.225 121.223 0.065 0.000 2.322 79 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 79 L C 0.012 177.028 176.870 0.242 0.000 1.014 79 L CA -1.023 53.909 54.840 0.155 0.000 0.815 79 L CB 1.834 44.032 42.059 0.232 0.000 1.247 79 L HN 0.195 nan 8.230 nan 0.000 0.421 80 D N 1.767 122.284 120.400 0.195 0.000 2.175 80 D HA 0.709 5.349 4.640 -0.000 0.000 0.248 80 D C 0.167 176.536 176.300 0.114 0.000 1.047 80 D CA 0.086 54.191 54.000 0.176 0.000 0.883 80 D CB 2.457 43.309 40.800 0.087 0.000 1.180 80 D HN 0.739 nan 8.370 nan 0.000 0.438 81 G N 0.016 108.831 108.800 0.025 0.000 2.588 81 G HA2 0.470 4.430 3.960 -0.000 0.000 0.281 81 G HA3 0.470 4.430 3.960 -0.000 0.000 0.281 81 G C -1.431 173.259 174.900 -0.349 0.000 1.223 81 G CA -0.462 44.389 45.100 -0.414 0.000 0.871 81 G HN 0.329 nan 8.290 nan 0.000 0.492 82 T N 0.656 114.870 114.554 -0.568 0.000 2.881 82 T HA 0.553 4.903 4.350 -0.000 0.000 0.291 82 T C -1.206 173.334 174.700 -0.266 0.000 0.990 82 T CA -0.235 61.692 62.100 -0.289 0.000 0.976 82 T CB 1.740 70.475 68.868 -0.220 0.000 0.970 82 T HN 0.531 nan 8.240 nan 0.000 0.438 83 L N 4.101 125.298 121.223 -0.044 0.000 2.322 83 L HA 0.765 5.105 4.340 -0.000 0.000 0.279 83 L C -0.171 176.692 176.870 -0.012 0.000 1.036 83 L CA -0.024 54.841 54.840 0.042 0.000 0.807 83 L CB 0.783 42.914 42.059 0.120 0.000 1.226 83 L HN 0.856 nan 8.230 nan 0.000 0.433 84 E N 3.576 123.767 120.200 -0.015 0.000 2.423 84 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 84 E C -1.255 175.353 176.600 0.013 0.000 1.030 84 E CA -1.123 55.269 56.400 -0.012 0.000 0.812 84 E CB 1.058 30.737 29.700 -0.035 0.000 1.313 84 E HN 0.406 nan 8.360 nan 0.000 0.456 85 R N 0.473 120.989 120.500 0.025 0.000 2.582 85 R HA 0.398 4.738 4.340 -0.000 0.000 0.271 85 R C -0.664 175.678 176.300 0.070 0.000 1.078 85 R CA -0.290 55.841 56.100 0.051 0.000 1.127 85 R CB 1.536 31.862 30.300 0.043 0.000 1.038 85 R HN 0.535 nan 8.270 nan 0.000 0.500 86 S N -0.121 115.650 115.700 0.117 0.000 2.594 86 S HA 0.183 4.653 4.470 -0.000 0.000 0.296 86 S C 0.124 174.804 174.600 0.134 0.000 1.124 86 S CA -0.698 57.604 58.200 0.169 0.000 1.011 86 S CB 1.283 64.696 63.200 0.354 0.000 1.016 86 S HN 0.662 nan 8.310 nan 0.000 0.485 87 T N 0.472 115.086 114.554 0.100 0.000 3.258 87 T HA 0.266 4.616 4.350 -0.000 0.000 0.263 87 T C -0.239 174.492 174.700 0.052 0.000 0.983 87 T CA -0.463 61.673 62.100 0.061 0.000 0.907 87 T CB -0.226 68.668 68.868 0.043 0.000 1.096 87 T HN 0.440 nan 8.240 nan 0.000 0.556 88 D N 1.308 121.753 120.400 0.074 0.000 2.393 88 D HA 0.401 5.041 4.640 -0.000 0.000 0.232 88 D C 1.497 177.772 176.300 -0.041 0.000 1.192 88 D CA -0.310 53.708 54.000 0.030 0.000 0.882 88 D CB 1.017 41.860 40.800 0.072 0.000 1.038 88 D HN 0.347 nan 8.370 nan 0.000 0.499 89 R N 3.670 124.144 120.500 -0.044 0.000 2.148 89 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 89 R C 1.564 177.790 176.300 -0.123 0.000 1.103 89 R CA 1.189 57.244 56.100 -0.074 0.000 0.983 89 R CB -0.804 29.481 30.300 -0.025 0.000 0.874 89 R HN 0.488 nan 8.270 nan 0.000 0.451 90 E N 0.421 120.543 120.200 -0.130 0.000 2.047 90 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 90 E C 2.449 178.873 176.600 -0.293 0.000 0.987 90 E CA 1.430 57.723 56.400 -0.178 0.000 0.799 90 E CB -0.592 29.019 29.700 -0.149 0.000 0.752 90 E HN 0.605 nan 8.360 nan 0.000 0.449 91 A N 1.436 124.040 122.820 -0.361 0.000 1.898 91 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 91 A C 2.256 179.618 177.584 -0.369 0.000 1.181 91 A CA 1.128 52.807 52.037 -0.596 0.000 0.620 91 A CB -0.597 17.758 19.000 -1.076 0.000 0.819 91 A HN 0.221 nan 8.150 nan 0.000 0.442 92 L N 0.374 121.473 121.223 -0.206 0.000 2.012 92 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 92 L C 1.931 178.760 176.870 -0.068 0.000 1.073 92 L CA 2.838 57.630 54.840 -0.079 0.000 0.748 92 L CB -0.699 41.281 42.059 -0.133 0.000 0.891 92 L HN 0.456 nan 8.230 nan 0.000 0.431 93 D N -1.015 119.286 120.400 -0.166 0.000 2.178 93 D HA -0.218 4.422 4.640 -0.000 0.000 0.202 93 D C 2.123 178.345 176.300 -0.129 0.000 0.974 93 D CA 1.160 55.076 54.000 -0.139 0.000 0.841 93 D CB 0.022 40.729 40.800 -0.155 0.000 0.953 93 D HN 0.575 nan 8.370 nan 0.000 0.478 94 E N -1.248 118.764 120.200 -0.315 0.000 2.072 94 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 94 E C 1.012 177.327 176.600 -0.476 0.000 0.985 94 E CA 0.760 56.854 56.400 -0.511 0.000 0.801 94 E CB -0.094 29.055 29.700 -0.918 0.000 0.750 94 E HN 0.290 nan 8.360 nan 0.000 0.452 95 F N -0.361 119.543 119.950 -0.077 0.000 2.732 95 F HA 0.157 4.684 4.527 -0.000 0.000 0.303 95 F C 0.695 176.523 175.800 0.047 0.000 1.110 95 F CA -0.246 57.727 58.000 -0.044 0.000 1.355 95 F CB -0.169 38.764 39.000 -0.112 0.000 1.081 95 F HN 0.125 nan 8.300 nan 0.000 0.565 96 W N 2.614 123.926 121.300 0.021 0.000 2.218 96 W HA 0.387 5.047 4.660 -0.000 0.000 0.326 96 W C 0.178 176.724 176.519 0.044 0.000 1.276 96 W CA 0.020 57.377 57.345 0.019 0.000 1.210 96 W CB 1.256 30.701 29.460 -0.025 0.000 1.143 96 W HN 0.049 nan 8.180 nan 0.000 0.563 97 S N 3.727 119.172 115.700 -0.426 0.000 2.697 97 S HA 0.399 4.869 4.470 -0.000 0.000 0.289 97 S C 0.462 174.901 174.600 -0.268 0.000 1.149 97 S CA -0.691 57.382 58.200 -0.211 0.000 0.850 97 S CB 1.098 64.163 63.200 -0.225 0.000 1.151 97 S HN 0.577 nan 8.310 nan 0.000 0.491 98 F N 0.257 120.161 119.950 -0.075 0.000 2.216 98 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 98 F C 1.655 177.434 175.800 -0.035 0.000 1.085 98 F CA 1.036 59.024 58.000 -0.020 0.000 1.326 98 F CB -1.015 37.993 39.000 0.014 0.000 1.027 98 F HN 0.273 nan 8.300 nan 0.000 0.497 99 V N 1.416 120.772 119.914 -0.931 0.000 2.307 99 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 99 V C 2.995 178.959 176.094 -0.216 0.000 1.045 99 V CA 1.759 63.719 62.300 -0.566 0.000 1.024 99 V CB -1.457 30.010 31.823 -0.593 0.000 0.651 99 V HN 0.555 nan 8.190 nan 0.000 0.449 100 A N -0.342 122.215 122.820 -0.438 0.000 1.978 100 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 100 A C 2.010 179.499 177.584 -0.158 0.000 1.170 100 A CA 1.959 53.668 52.037 -0.548 0.000 0.636 100 A CB -0.578 17.400 19.000 -1.704 0.000 0.810 100 A HN 0.566 nan 8.150 nan 0.000 0.448 101 D N -0.034 120.338 120.400 -0.047 0.000 2.178 101 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 101 D C 2.217 178.632 176.300 0.192 0.000 0.980 101 D CA 1.315 55.480 54.000 0.276 0.000 0.842 101 D CB -0.181 40.789 40.800 0.283 0.000 0.948 101 D HN 0.466 nan 8.370 nan 0.000 0.472 102 A N 0.329 123.200 122.820 0.085 0.000 1.873 102 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 102 A C 2.047 179.559 177.584 -0.119 0.000 1.186 102 A CA 0.910 52.931 52.037 -0.026 0.000 0.616 102 A CB -1.088 17.854 19.000 -0.095 0.000 0.823 102 A HN 0.230 nan 8.150 nan 0.000 0.442 103 W N -1.224 119.972 121.300 -0.174 0.000 2.388 103 W HA 0.095 4.755 4.660 -0.000 0.000 0.294 103 W C -0.048 176.124 176.519 -0.579 0.000 1.212 103 W CA 0.519 57.609 57.345 -0.425 0.000 1.271 103 W CB -0.185 28.907 29.460 -0.613 0.000 1.126 103 W HN 0.178 nan 8.180 nan 0.000 0.535 104 F N 1.864 121.997 119.950 0.304 0.000 2.359 104 F HA 0.141 4.668 4.527 -0.000 0.000 0.369 104 F C 1.134 177.082 175.800 0.248 0.000 1.084 104 F CA -1.453 56.721 58.000 0.289 0.000 1.096 104 F CB 0.410 39.652 39.000 0.404 0.000 1.335 104 F HN -0.144 nan 8.300 nan 0.000 0.457 105 D N 0.805 121.365 120.400 0.266 0.000 2.265 105 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 105 D C 1.727 178.146 176.300 0.199 0.000 0.977 105 D CA 0.936 55.050 54.000 0.190 0.000 0.871 105 D CB -0.319 40.547 40.800 0.109 0.000 0.925 105 D HN 0.622 nan 8.370 nan 0.000 0.485 106 G N -0.732 108.203 108.800 0.225 0.000 3.440 106 G HA2 0.451 4.411 3.960 -0.000 0.000 0.263 106 G HA3 0.451 4.411 3.960 -0.000 0.000 0.263 106 G C 0.905 175.887 174.900 0.137 0.000 1.236 106 G CA 0.112 45.310 45.100 0.162 0.000 0.927 106 G HN 0.659 nan 8.290 nan 0.000 0.530 107 G N 0.686 109.609 108.800 0.205 0.000 2.601 107 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 107 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 107 G C 1.080 175.804 174.900 -0.294 0.000 1.294 107 G CA 0.439 45.590 45.100 0.086 0.000 0.912 107 G HN 0.831 nan 8.290 nan 0.000 0.574 108 Q N -1.162 118.015 119.800 -1.038 0.000 2.297 108 Q HA -0.010 4.330 4.340 -0.000 0.000 0.204 108 Q C 0.827 176.305 176.000 -0.871 0.000 0.962 108 Q CA 1.550 56.388 55.803 -1.608 0.000 0.879 108 Q CB 0.092 27.717 28.738 -1.855 0.000 0.947 108 Q HN 0.707 nan 8.270 nan 0.000 0.462 109 H N 1.546 120.400 119.070 -0.360 0.000 2.508 109 H HA 0.285 4.841 4.556 -0.000 0.000 0.224 109 H C -1.036 174.228 175.328 -0.107 0.000 1.723 109 H CA -0.196 55.734 56.048 -0.196 0.000 1.251 109 H CB 0.035 29.706 29.762 -0.152 0.000 1.627 109 H HN 0.299 nan 8.280 nan 0.000 0.543 110 D N 2.143 122.523 120.400 -0.033 0.000 2.350 110 D HA 0.138 4.778 4.640 -0.000 0.000 0.245 110 D C -1.613 174.713 176.300 0.043 0.000 1.036 110 D CA -1.931 52.102 54.000 0.055 0.000 0.848 110 D CB 3.146 44.032 40.800 0.144 0.000 1.307 110 D HN 0.089 nan 8.370 nan 0.000 0.469 111 P HA -0.093 nan 4.420 nan 0.000 0.218 111 P C 0.369 177.718 177.300 0.080 0.000 1.148 111 P CA 0.908 64.049 63.100 0.068 0.000 0.822 111 P CB 0.516 32.261 31.700 0.075 0.000 0.784 112 D N -0.453 120.034 120.400 0.146 0.000 2.317 112 D HA 0.003 4.643 4.640 -0.000 0.000 0.211 112 D C 0.702 177.066 176.300 0.107 0.000 0.966 112 D CA 0.209 54.335 54.000 0.210 0.000 0.876 112 D CB -0.375 40.656 40.800 0.385 0.000 0.927 112 D HN 0.042 nan 8.370 nan 0.000 0.519 113 V N 0.930 120.753 119.914 -0.152 0.000 2.655 113 V HA 0.014 4.134 4.120 -0.000 0.000 0.300 113 V C 0.436 176.425 176.094 -0.176 0.000 1.044 113 V CA -0.221 61.797 62.300 -0.471 0.000 1.095 113 V CB 1.203 32.730 31.823 -0.493 0.000 0.952 113 V HN 0.267 nan 8.190 nan 0.000 0.485 114 C N 7.510 126.732 119.300 -0.130 0.000 2.620 114 C HA 0.563 5.023 4.460 -0.000 0.000 0.356 114 C C -0.778 174.235 174.990 0.040 0.000 1.082 114 C CA -0.919 58.092 59.018 -0.011 0.000 1.293 114 C CB 0.418 28.176 27.740 0.029 0.000 1.836 114 C HN 0.850 nan 8.230 nan 0.000 0.453 115 L N 7.066 128.336 121.223 0.078 0.000 2.281 115 L HA 0.640 4.980 4.340 -0.000 0.000 0.285 115 L C -0.658 176.330 176.870 0.197 0.000 1.074 115 L CA 0.246 55.188 54.840 0.170 0.000 0.817 115 L CB 0.677 42.855 42.059 0.199 0.000 1.168 115 L HN 0.660 nan 8.230 nan 0.000 0.434 116 L N 5.380 126.740 121.223 0.228 0.000 2.325 116 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 116 L C -0.205 176.768 176.870 0.172 0.000 1.023 116 L CA -0.693 54.258 54.840 0.186 0.000 0.811 116 L CB 1.550 43.709 42.059 0.165 0.000 1.249 116 L HN 0.578 nan 8.230 nan 0.000 0.431 117 K N 3.075 123.465 120.400 -0.017 0.000 2.450 117 K HA 0.376 4.696 4.320 -0.000 0.000 0.257 117 K C -1.655 174.829 176.600 -0.193 0.000 0.953 117 K CA -0.505 55.552 56.287 -0.384 0.000 0.844 117 K CB 1.335 33.466 32.500 -0.615 0.000 1.103 117 K HN 0.388 nan 8.250 nan 0.000 0.429 118 F N 3.494 123.259 119.950 -0.309 0.000 2.388 118 F HA 0.325 4.852 4.527 -0.000 0.000 0.358 118 F C -0.700 174.956 175.800 -0.240 0.000 1.122 118 F CA -0.244 57.644 58.000 -0.187 0.000 1.056 118 F CB 1.477 40.444 39.000 -0.056 0.000 1.155 118 F HN 0.327 nan 8.300 nan 0.000 0.461 119 T N 8.237 122.358 114.554 -0.721 0.000 2.753 119 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 119 T C -2.617 171.614 174.700 -0.782 0.000 0.981 119 T CA -1.355 60.419 62.100 -0.544 0.000 0.956 119 T CB 0.889 69.541 68.868 -0.361 0.000 0.936 119 T HN 0.311 nan 8.240 nan 0.000 0.463 120 P HA 0.319 nan 4.420 nan 0.000 0.271 120 P C 0.075 177.143 177.300 -0.388 0.000 1.216 120 P CA -0.250 62.481 63.100 -0.615 0.000 0.771 120 P CB 0.867 31.947 31.700 -1.035 0.000 0.864 121 A N 2.632 125.350 122.820 -0.170 0.000 1.920 121 A HA 0.321 4.641 4.320 -0.000 0.000 0.209 121 A C 0.666 178.392 177.584 0.236 0.000 1.229 121 A CA 1.307 53.358 52.037 0.024 0.000 0.671 121 A CB -0.392 18.594 19.000 -0.023 0.000 0.886 121 A HN 0.607 nan 8.150 nan 0.000 0.461 122 S N -3.319 112.523 115.700 0.237 0.000 2.643 122 S HA 0.697 5.167 4.470 -0.000 0.000 0.270 122 S C -0.438 174.291 174.600 0.215 0.000 1.166 122 S CA -0.092 58.265 58.200 0.261 0.000 0.815 122 S CB 1.034 64.294 63.200 0.101 0.000 1.139 122 S HN 1.827 nan 8.310 nan 0.000 0.472 123 G N -0.349 108.522 108.800 0.117 0.000 2.377 123 G HA2 0.441 4.400 3.960 -0.000 0.000 0.297 123 G HA3 0.441 4.400 3.960 -0.000 0.000 0.297 123 G C -2.160 172.731 174.900 -0.015 0.000 1.547 123 G CA -0.758 44.378 45.100 0.060 0.000 0.833 123 G HN 0.860 nan 8.290 nan 0.000 0.583 124 E N 0.393 120.588 120.200 -0.009 0.000 2.081 124 E HA 0.543 4.893 4.350 -0.000 0.000 0.281 124 E C -0.292 176.304 176.600 -0.006 0.000 0.986 124 E CA -0.474 55.916 56.400 -0.017 0.000 0.796 124 E CB 0.630 30.326 29.700 -0.007 0.000 1.085 124 E HN 0.362 nan 8.360 nan 0.000 0.398 125 I N 2.916 123.476 120.570 -0.017 0.000 2.441 125 I HA 0.275 4.445 4.170 -0.000 0.000 0.295 125 I C -0.335 175.821 176.117 0.065 0.000 0.994 125 I CA -0.700 60.616 61.300 0.026 0.000 1.144 125 I CB 2.142 40.126 38.000 -0.026 0.000 1.314 125 I HN 0.364 nan 8.210 nan 0.000 0.445 126 S N 6.302 122.085 115.700 0.137 0.000 2.502 126 S HA 0.614 5.084 4.470 -0.000 0.000 0.304 126 S C -0.575 174.157 174.600 0.220 0.000 1.097 126 S CA -0.528 57.770 58.200 0.162 0.000 1.045 126 S CB 1.531 64.825 63.200 0.157 0.000 1.019 126 S HN 0.261 nan 8.310 nan 0.000 0.481 127 I N 3.846 124.513 120.570 0.163 0.000 2.389 127 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 127 I C 0.499 176.706 176.117 0.149 0.000 0.999 127 I CA -0.325 61.061 61.300 0.142 0.000 1.129 127 I CB 1.144 39.208 38.000 0.106 0.000 1.288 127 I HN 0.743 nan 8.210 nan 0.000 0.444 128 T N 1.014 115.670 114.554 0.171 0.000 2.907 128 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 128 T C 0.640 175.422 174.700 0.138 0.000 1.066 128 T CA -0.674 61.528 62.100 0.170 0.000 1.012 128 T CB 2.051 71.056 68.868 0.227 0.000 1.184 128 T HN 0.517 nan 8.240 nan 0.000 0.522 129 E N 0.262 120.553 120.200 0.152 0.000 2.472 129 E HA 0.313 4.663 4.350 -0.000 0.000 0.200 129 E C 1.224 177.902 176.600 0.131 0.000 1.046 129 E CA 0.641 57.126 56.400 0.141 0.000 0.871 129 E CB -0.363 29.437 29.700 0.167 0.000 0.806 129 E HN 1.011 nan 8.360 nan 0.000 0.533 130 G N -0.290 108.578 108.800 0.114 0.000 2.416 130 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.203 130 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.203 130 G C 0.253 175.126 174.900 -0.045 0.000 1.227 130 G CA -0.605 44.521 45.100 0.043 0.000 1.041 130 G HN 0.291 nan 8.290 nan 0.000 0.546 131 G N -0.224 108.533 108.800 -0.072 0.000 4.552 131 G HA2 0.711 4.671 3.960 -0.000 0.000 0.281 131 G HA3 0.711 4.671 3.960 -0.000 0.000 0.281 131 G C 0.493 175.419 174.900 0.042 0.000 1.037 131 G CA 1.374 46.362 45.100 -0.187 0.000 0.806 131 G HN 1.587 nan 8.290 nan 0.000 0.495 132 G N -0.009 108.864 108.800 0.121 0.000 3.194 132 G HA2 0.521 4.481 3.960 -0.000 0.000 0.160 132 G HA3 0.521 4.481 3.960 -0.000 0.000 0.160 132 G C 1.503 176.503 174.900 0.165 0.000 1.267 132 G CA 0.588 45.760 45.100 0.120 0.000 0.962 132 G HN 0.433 nan 8.290 nan 0.000 0.612 133 A N -0.432 122.459 122.820 0.118 0.000 1.908 133 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 133 A C 2.346 180.018 177.584 0.147 0.000 1.181 133 A CA 2.471 54.574 52.037 0.111 0.000 0.627 133 A CB -0.465 18.572 19.000 0.063 0.000 0.818 133 A HN 0.422 nan 8.150 nan 0.000 0.445 134 R N -1.195 119.396 120.500 0.151 0.000 2.090 134 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 134 R C 1.718 178.167 176.300 0.248 0.000 1.110 134 R CA 1.589 57.798 56.100 0.181 0.000 0.973 134 R CB -0.943 29.440 30.300 0.137 0.000 0.869 134 R HN 0.496 nan 8.270 nan 0.000 0.440 135 F N 0.378 120.392 119.950 0.106 0.000 2.102 135 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 135 F C 1.572 177.423 175.800 0.086 0.000 1.105 135 F CA 1.494 59.548 58.000 0.090 0.000 1.239 135 F CB -0.213 38.830 39.000 0.072 0.000 0.991 135 F HN -0.000 nan 8.300 nan 0.000 0.474 136 L N -0.994 120.288 121.223 0.098 0.000 2.046 136 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 136 L C 2.397 179.246 176.870 -0.036 0.000 1.077 136 L CA 1.714 56.547 54.840 -0.011 0.000 0.747 136 L CB -1.124 40.991 42.059 0.094 0.000 0.896 136 L HN 0.267 nan 8.230 nan 0.000 0.432 137 Y N 1.133 121.404 120.300 -0.049 0.000 2.181 137 Y HA -0.291 4.259 4.550 -0.000 0.000 0.288 137 Y C 2.594 178.454 175.900 -0.067 0.000 1.146 137 Y CA 1.945 60.021 58.100 -0.041 0.000 1.164 137 Y CB -0.026 38.430 38.460 -0.007 0.000 0.982 137 Y HN 0.113 nan 8.280 nan 0.000 0.515 138 E N 0.332 120.482 120.200 -0.083 0.000 2.110 138 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 138 E C 1.839 178.284 176.600 -0.257 0.000 0.988 138 E CA 1.620 57.922 56.400 -0.163 0.000 0.804 138 E CB -0.431 29.256 29.700 -0.021 0.000 0.745 138 E HN 0.524 nan 8.360 nan 0.000 0.458 139 I N 0.511 120.880 120.570 -0.335 0.000 2.202 139 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 139 I C 2.213 178.251 176.117 -0.131 0.000 1.091 139 I CA 1.385 62.524 61.300 -0.268 0.000 1.368 139 I CB -0.876 36.882 38.000 -0.402 0.000 1.058 139 I HN 0.164 nan 8.210 nan 0.000 0.410 140 A N -0.102 122.597 122.820 -0.203 0.000 1.933 140 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 140 A C 2.402 179.867 177.584 -0.198 0.000 1.175 140 A CA 1.661 53.589 52.037 -0.182 0.000 0.628 140 A CB -0.543 18.347 19.000 -0.183 0.000 0.814 140 A HN 0.296 nan 8.150 nan 0.000 0.444 141 K N 0.050 120.230 120.400 -0.366 0.000 2.097 141 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 141 K C 2.138 178.634 176.600 -0.175 0.000 1.050 141 K CA 1.250 57.321 56.287 -0.360 0.000 0.938 141 K CB -0.414 31.719 32.500 -0.612 0.000 0.718 141 K HN 0.352 nan 8.250 nan 0.000 0.442 142 A N 1.211 123.946 122.820 -0.141 0.000 1.883 142 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 142 A C 2.038 179.565 177.584 -0.096 0.000 1.186 142 A CA 1.404 53.377 52.037 -0.105 0.000 0.624 142 A CB -0.856 18.078 19.000 -0.111 0.000 0.822 142 A HN 0.425 nan 8.150 nan 0.000 0.444 143 H N -1.596 117.405 119.070 -0.116 0.000 2.353 143 H HA -0.090 4.465 4.556 -0.000 0.000 0.300 143 H C 2.013 177.295 175.328 -0.077 0.000 1.090 143 H CA 1.777 57.773 56.048 -0.088 0.000 1.327 143 H CB -0.091 29.619 29.762 -0.086 0.000 1.383 143 H HN 0.407 nan 8.280 nan 0.000 0.508 144 L N 1.115 122.357 121.223 0.031 0.000 2.291 144 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 144 L C 2.134 178.990 176.870 -0.024 0.000 1.120 144 L CA 1.651 56.485 54.840 -0.009 0.000 0.799 144 L CB -0.163 41.872 42.059 -0.040 0.000 0.925 144 L HN 0.286 nan 8.230 nan 0.000 0.446 145 T N -6.688 107.842 114.554 -0.040 0.000 3.044 145 T HA 0.193 4.542 4.350 -0.000 0.000 0.260 145 T C 0.342 175.017 174.700 -0.042 0.000 1.019 145 T CA 0.182 62.259 62.100 -0.038 0.000 0.921 145 T CB -0.051 68.792 68.868 -0.042 0.000 1.053 145 T HN 0.147 nan 8.240 nan 0.000 0.533 146 D N 1.663 122.028 120.400 -0.058 0.000 2.699 146 D HA -0.110 4.530 4.640 -0.000 0.000 0.239 146 D C -0.424 175.839 176.300 -0.061 0.000 1.136 146 D CA 0.965 54.926 54.000 -0.066 0.000 0.668 146 D CB -1.160 39.611 40.800 -0.049 0.000 1.060 146 D HN 0.751 nan 8.370 nan 0.000 0.429 147 E N -0.834 119.324 120.200 -0.070 0.000 2.340 147 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 147 E C 0.121 176.678 176.600 -0.070 0.000 0.891 147 E CA -0.921 55.445 56.400 -0.057 0.000 0.757 147 E CB 1.386 31.061 29.700 -0.042 0.000 1.231 147 E HN 0.155 nan 8.360 nan 0.000 0.439 148 T N -0.295 114.226 114.554 -0.056 0.000 2.918 148 T HA 0.296 4.646 4.350 -0.000 0.000 0.302 148 T C -2.197 172.477 174.700 -0.044 0.000 1.045 148 T CA -1.453 60.614 62.100 -0.056 0.000 1.114 148 T CB 0.266 69.110 68.868 -0.039 0.000 0.965 148 T HN 0.076 nan 8.240 nan 0.000 0.540 149 P HA 0.365 nan 4.420 nan 0.000 0.268 149 P C 0.264 177.566 177.300 0.004 0.000 1.205 149 P CA 0.111 63.191 63.100 -0.034 0.000 0.771 149 P CB -0.069 31.603 31.700 -0.047 0.000 0.858 153 E N -0.826 119.413 120.200 0.065 0.000 2.214 153 E HA 0.770 5.120 4.350 -0.000 0.000 0.274 153 E C -0.313 176.316 176.600 0.050 0.000 0.977 153 E CA -0.569 55.861 56.400 0.050 0.000 0.827 153 E CB 1.773 31.502 29.700 0.048 0.000 1.130 153 E HN 0.744 nan 8.360 nan 0.000 0.394 154 Q N -0.233 119.586 119.800 0.031 0.000 2.331 154 Q HA 0.695 5.035 4.340 -0.000 0.000 0.272 154 Q C -1.444 174.558 176.000 0.004 0.000 1.062 154 Q CA -0.471 55.345 55.803 0.022 0.000 0.806 154 Q CB 1.946 30.692 28.738 0.014 0.000 1.312 154 Q HN 1.134 nan 8.270 nan 0.000 0.431 155 A N 1.965 124.780 122.820 -0.008 0.000 2.597 155 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 155 A C -1.267 176.288 177.584 -0.047 0.000 1.057 155 A CA -0.629 51.391 52.037 -0.028 0.000 0.674 155 A CB 1.990 20.969 19.000 -0.034 0.000 1.278 155 A HN 0.536 nan 8.150 nan 0.000 0.416 156 T N 1.534 116.058 114.554 -0.051 0.000 2.733 156 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 156 T C -0.274 174.367 174.700 -0.097 0.000 0.956 156 T CA -0.091 61.973 62.100 -0.060 0.000 0.987 156 T CB 0.480 69.326 68.868 -0.037 0.000 0.920 156 T HN 0.608 nan 8.240 nan 0.000 0.470 157 V N 3.729 123.547 119.914 -0.160 0.000 2.630 157 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 157 V C 0.383 176.323 176.094 -0.256 0.000 1.046 157 V CA -0.792 61.345 62.300 -0.272 0.000 0.934 157 V CB 2.152 33.675 31.823 -0.499 0.000 1.003 157 V HN 0.857 nan 8.190 nan 0.000 0.451 158 T N 4.548 118.963 114.554 -0.232 0.000 2.772 158 T HA 0.583 4.933 4.350 -0.000 0.000 0.288 158 T C -0.319 174.289 174.700 -0.154 0.000 0.994 158 T CA -0.072 61.963 62.100 -0.108 0.000 0.951 158 T CB 0.395 69.238 68.868 -0.042 0.000 0.933 158 T HN 0.264 nan 8.240 nan 0.000 0.447 159 F N 0.000 119.938 119.950 -0.020 0.000 2.286 159 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 159 F CA 0.000 58.017 58.000 0.029 0.000 1.383 159 F CB 0.000 39.043 39.000 0.072 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574