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 1bru_1_P DATA FIRST_RESID 16 DATA SEQUENCE VVGGEDARPN SWPWQVSLQY GQWRHTcGGT LVDQSWVLTA AHcISSSRTR DATA SEQUENCE VVLGRHSLST NEPGSLAVKV SKLVVHQDWN SNQNGNDIAL LKLASPVSLT DATA SEQUENCE DKIQLGCLPA AGTILPNNYV cYVTGWGRLQ TNGXASPDIL QQGQLLVVDY DATA SEQUENCE ATcSGWWGST VKTNMIcAGG DGISSCNGDS GGPLNcGANG QWQVHGIVSF DATA SEQUENCE GSLGNYYHKP SVFTRVSNYI DWINSVIANN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.118 176.094 0.040 0.000 1.182 16 V CA 0.000 62.319 62.300 0.031 0.000 1.235 16 V CB 0.000 31.823 31.823 0.000 0.000 1.184 17 V N 2.967 122.914 119.914 0.054 0.000 2.509 17 V HA 0.729 4.849 4.120 0.000 0.000 0.284 17 V C 1.372 177.497 176.094 0.052 0.000 1.047 17 V CA 0.891 63.223 62.300 0.054 0.000 0.952 17 V CB 1.071 32.933 31.823 0.065 0.000 0.988 17 V HN 1.686 nan 8.190 nan 0.000 0.469 18 G N 3.203 112.030 108.800 0.044 0.000 2.155 18 G HA2 -0.159 3.801 3.960 0.000 0.000 0.257 18 G HA3 -0.159 3.801 3.960 0.000 0.000 0.257 18 G C 0.493 175.422 174.900 0.048 0.000 0.983 18 G CA 0.289 45.415 45.100 0.044 0.000 0.676 18 G HN 1.316 nan 8.290 nan 0.000 0.528 19 G N -0.616 108.212 108.800 0.046 0.000 2.736 19 G HA2 0.799 4.759 3.960 0.000 0.000 0.229 19 G HA3 0.799 4.759 3.960 0.000 0.000 0.229 19 G C -0.108 174.821 174.900 0.048 0.000 1.380 19 G CA 0.189 45.321 45.100 0.053 0.000 1.040 19 G HN 1.069 nan 8.290 nan 0.000 0.568 20 E N -0.828 119.402 120.200 0.051 0.000 2.449 20 E HA 0.291 4.641 4.350 0.000 0.000 0.278 20 E C -1.699 174.921 176.600 0.035 0.000 0.992 20 E CA -0.899 55.529 56.400 0.046 0.000 0.807 20 E CB 1.318 31.055 29.700 0.063 0.000 1.350 20 E HN 0.203 nan 8.360 nan 0.000 0.462 21 D N 0.961 121.381 120.400 0.034 0.000 2.493 21 D HA 0.226 4.866 4.640 0.000 0.000 0.240 21 D C -0.024 176.325 176.300 0.082 0.000 1.142 21 D CA 0.410 54.434 54.000 0.041 0.000 0.872 21 D CB 0.904 41.742 40.800 0.063 0.000 1.173 21 D HN 0.588 nan 8.370 nan 0.000 0.467 22 A N 3.828 126.714 122.820 0.110 0.000 2.406 22 A HA 0.157 4.477 4.320 0.000 0.000 0.243 22 A C 0.784 178.450 177.584 0.137 0.000 1.082 22 A CA -0.299 51.843 52.037 0.176 0.000 0.786 22 A CB 0.421 19.595 19.000 0.289 0.000 1.029 22 A HN 0.500 nan 8.150 nan 0.000 0.495 23 R N 0.930 121.411 120.500 -0.032 0.000 2.537 23 R HA 0.161 4.501 4.340 0.000 0.000 0.280 23 R C -2.395 173.738 176.300 -0.278 0.000 1.058 23 R CA -1.204 54.809 56.100 -0.144 0.000 1.057 23 R CB -0.029 30.142 30.300 -0.215 0.000 0.973 23 R HN 0.432 nan 8.270 nan 0.000 0.438 24 P HA -0.101 nan 4.420 nan 0.000 0.260 24 P C -0.576 176.488 177.300 -0.395 0.000 1.172 24 P CA 0.779 63.393 63.100 -0.811 0.000 0.760 24 P CB 0.212 31.522 31.700 -0.650 0.000 0.773 25 N N 0.005 118.546 118.700 -0.264 0.000 2.778 25 N HA -0.239 4.501 4.740 0.000 0.000 0.249 25 N C 0.736 176.070 175.510 -0.293 0.000 1.069 25 N CA 1.172 54.111 53.050 -0.185 0.000 0.831 25 N CB -1.909 36.489 38.487 -0.148 0.000 1.142 25 N HN 0.501 nan 8.380 nan 0.000 0.573 26 S N -1.847 113.605 115.700 -0.414 0.000 2.522 26 S HA -0.036 4.434 4.470 0.000 0.000 0.227 26 S C 0.178 174.116 174.600 -1.103 0.000 0.986 26 S CA 0.170 57.947 58.200 -0.704 0.000 0.929 26 S CB -0.233 62.475 63.200 -0.820 0.000 0.769 26 S HN 0.479 nan 8.310 nan 0.000 0.529 27 W N 2.484 123.418 121.300 -0.610 0.000 2.286 27 W HA 0.446 5.106 4.660 0.000 0.000 0.296 27 W C -2.201 173.722 176.519 -0.993 0.000 0.911 27 W CA -2.165 54.555 57.345 -1.041 0.000 1.761 27 W CB 1.041 30.018 29.460 -0.805 0.000 1.820 27 W HN 0.097 nan 8.180 nan 0.000 0.403 28 P HA -0.134 nan 4.420 nan 0.000 0.233 28 P C 0.750 178.012 177.300 -0.064 0.000 1.167 28 P CA 1.102 64.038 63.100 -0.273 0.000 0.770 28 P CB 0.017 31.637 31.700 -0.133 0.000 0.837 29 W N -0.161 121.222 121.300 0.139 0.000 3.139 29 W HA 0.320 4.980 4.660 0.000 0.000 0.260 29 W C 0.649 177.249 176.519 0.134 0.000 1.312 29 W CA -0.499 56.925 57.345 0.131 0.000 1.606 29 W CB -1.337 28.202 29.460 0.133 0.000 1.118 29 W HN -0.129 nan 8.180 nan 0.000 0.675 30 Q N 2.155 121.994 119.800 0.065 0.000 2.304 30 Q HA 0.369 4.709 4.340 0.000 0.000 0.260 30 Q C -0.893 175.245 176.000 0.230 0.000 0.965 30 Q CA -0.121 55.761 55.803 0.132 0.000 0.898 30 Q CB 1.353 30.056 28.738 -0.060 0.000 1.196 30 Q HN 0.106 nan 8.270 nan 0.000 0.402 31 V N 3.366 123.443 119.914 0.273 0.000 2.769 31 V HA 0.534 4.654 4.120 0.000 0.000 0.312 31 V C -0.651 175.671 176.094 0.379 0.000 1.058 31 V CA -0.626 61.838 62.300 0.273 0.000 0.952 31 V CB 2.275 34.208 31.823 0.182 0.000 1.019 31 V HN 0.884 nan 8.190 nan 0.000 0.445 32 S N 3.496 119.333 115.700 0.228 0.000 2.429 32 S HA 0.549 5.019 4.470 0.000 0.000 0.302 32 S C -0.866 173.763 174.600 0.048 0.000 1.115 32 S CA -0.488 57.801 58.200 0.150 0.000 1.095 32 S CB 0.731 63.826 63.200 -0.175 0.000 0.987 32 S HN 0.544 nan 8.310 nan 0.000 0.474 33 L N 6.199 127.437 121.223 0.024 0.000 2.257 33 L HA 0.525 4.865 4.340 0.000 0.000 0.290 33 L C -0.497 176.338 176.870 -0.058 0.000 1.044 33 L CA 0.409 55.231 54.840 -0.029 0.000 0.810 33 L CB 0.944 42.992 42.059 -0.018 0.000 1.193 33 L HN 0.708 nan 8.230 nan 0.000 0.425 34 Q N 4.356 124.156 119.800 0.000 0.000 2.377 34 Q HA 0.492 4.832 4.340 0.000 0.000 0.271 34 Q C -1.492 174.679 176.000 0.286 0.000 1.077 34 Q CA -0.731 55.123 55.803 0.085 0.000 0.820 34 Q CB 2.516 31.259 28.738 0.009 0.000 1.347 34 Q HN 0.680 nan 8.270 nan 0.000 0.444 35 Y N -2.486 117.953 120.300 0.232 0.000 2.773 35 Y HA 0.696 5.246 4.550 0.000 0.000 0.323 35 Y C 1.123 177.158 175.900 0.224 0.000 1.183 35 Y CA -1.155 57.110 58.100 0.275 0.000 1.144 35 Y CB 0.081 38.606 38.460 0.109 0.000 1.340 35 Y HN 0.607 nan 8.280 nan 0.000 0.531 36 G N -0.116 108.539 108.800 -0.242 0.000 2.615 36 G HA2 0.022 3.982 3.960 0.000 0.000 0.213 36 G HA3 0.022 3.982 3.960 0.000 0.000 0.213 36 G C -0.370 174.351 174.900 -0.298 0.000 1.135 36 G CA 0.265 45.199 45.100 -0.277 0.000 0.772 36 G HN 0.553 nan 8.290 nan 0.000 0.542 37 Q N -1.100 118.527 119.800 -0.287 0.000 2.282 37 Q HA 0.451 4.791 4.340 0.000 0.000 0.260 37 Q C -1.116 174.686 176.000 -0.330 0.000 0.964 37 Q CA -0.771 54.880 55.803 -0.253 0.000 0.880 37 Q CB 1.481 30.143 28.738 -0.127 0.000 1.286 37 Q HN 0.412 nan 8.270 nan 0.000 0.445 38 W N 1.942 123.151 121.300 -0.152 0.000 2.356 38 W HA 0.320 4.981 4.660 0.000 0.000 0.311 38 W C 0.396 176.781 176.519 -0.223 0.000 1.328 38 W CA -0.329 56.899 57.345 -0.195 0.000 1.251 38 W CB 0.668 30.048 29.460 -0.132 0.000 1.280 38 W HN 0.399 nan 8.180 nan 0.000 0.524 39 R N 3.139 123.593 120.500 -0.077 0.000 2.439 39 R HA 0.228 4.568 4.340 0.000 0.000 0.310 39 R C -0.579 175.694 176.300 -0.045 0.000 0.955 39 R CA -0.945 55.058 56.100 -0.162 0.000 0.853 39 R CB 0.359 30.378 30.300 -0.469 0.000 1.171 39 R HN 0.533 nan 8.270 nan 0.000 0.449 40 H N 2.027 121.075 119.070 -0.035 0.000 3.094 40 H HA 0.006 4.562 4.556 0.000 0.000 0.320 40 H C 0.225 175.640 175.328 0.145 0.000 1.000 40 H CA 1.718 57.775 56.048 0.014 0.000 1.413 40 H CB 1.032 30.757 29.762 -0.061 0.000 1.405 40 H HN 0.698 nan 8.280 nan 0.000 0.586 41 T N 3.022 117.384 114.554 -0.320 0.000 3.010 41 T HA 0.237 4.587 4.350 0.000 0.000 0.252 41 T C -0.375 174.152 174.700 -0.288 0.000 0.963 41 T CA 0.527 62.548 62.100 -0.131 0.000 0.952 41 T CB 0.224 69.183 68.868 0.153 0.000 1.182 41 T HN 0.609 nan 8.240 nan 0.000 0.495 42 c N 0.302 118.624 118.600 -0.462 0.000 3.291 42 c HA 0.834 5.404 4.570 0.000 0.000 0.316 42 c C 0.893 174.945 174.090 -0.063 0.000 1.391 42 c CA -0.947 55.265 56.329 -0.196 0.000 1.394 42 c CB 1.277 43.719 42.510 -0.114 0.000 1.744 42 c HN 0.569 nan 8.230 nan 0.000 0.461 43 G N -0.284 108.598 108.800 0.137 0.000 2.532 43 G HA2 0.779 4.739 3.960 0.000 0.000 0.291 43 G HA3 0.779 4.739 3.960 0.000 0.000 0.291 43 G C -0.252 174.730 174.900 0.137 0.000 1.349 43 G CA 0.213 45.455 45.100 0.236 0.000 1.038 43 G HN 1.413 nan 8.290 nan 0.000 0.518 44 G N -2.542 106.361 108.800 0.173 0.000 2.506 44 G HA2 0.531 4.491 3.960 0.000 0.000 0.292 44 G HA3 0.531 4.491 3.960 0.000 0.000 0.292 44 G C -1.435 173.579 174.900 0.191 0.000 1.425 44 G CA -0.360 44.826 45.100 0.144 0.000 0.788 44 G HN 0.714 nan 8.290 nan 0.000 0.490 45 T N 0.672 115.337 114.554 0.186 0.000 2.879 45 T HA 0.448 4.798 4.350 0.000 0.000 0.290 45 T C -0.614 174.215 174.700 0.216 0.000 0.993 45 T CA -0.398 61.848 62.100 0.244 0.000 0.975 45 T CB 1.708 70.704 68.868 0.214 0.000 0.981 45 T HN 0.564 nan 8.240 nan 0.000 0.439 46 L N 4.513 125.887 121.223 0.250 0.000 2.477 46 L HA 0.273 4.613 4.340 0.000 0.000 0.272 46 L C 0.692 177.673 176.870 0.186 0.000 1.157 46 L CA 0.646 55.611 54.840 0.208 0.000 0.889 46 L CB 0.515 42.700 42.059 0.209 0.000 1.158 46 L HN 0.583 nan 8.230 nan 0.000 0.473 47 V N 4.315 124.330 119.914 0.168 0.000 3.556 47 V HA 0.295 4.415 4.120 0.000 0.000 0.287 47 V C 0.021 176.184 176.094 0.116 0.000 1.422 47 V CA 0.385 62.759 62.300 0.122 0.000 1.038 47 V CB 0.153 32.040 31.823 0.108 0.000 0.850 47 V HN 0.943 nan 8.190 nan 0.000 0.437 48 D N -1.602 118.896 120.400 0.164 0.000 2.648 48 D HA 0.136 4.776 4.640 0.000 0.000 0.244 48 D C 0.060 176.455 176.300 0.158 0.000 1.244 48 D CA -0.351 53.747 54.000 0.164 0.000 0.772 48 D CB 1.687 42.625 40.800 0.229 0.000 1.379 48 D HN -0.044 nan 8.370 nan 0.000 0.428 49 Q N -0.037 119.833 119.800 0.118 0.000 2.376 49 Q HA -0.064 4.276 4.340 0.000 0.000 0.211 49 Q C 1.165 177.186 176.000 0.035 0.000 0.986 49 Q CA 1.269 57.117 55.803 0.075 0.000 0.886 49 Q CB 0.108 28.878 28.738 0.053 0.000 0.927 49 Q HN 0.202 nan 8.270 nan 0.000 0.457 50 S N -1.306 114.426 115.700 0.053 0.000 2.539 50 S HA 0.104 4.574 4.470 0.000 0.000 0.221 50 S C -0.747 173.632 174.600 -0.368 0.000 0.987 50 S CA -0.274 57.829 58.200 -0.161 0.000 0.929 50 S CB 0.343 63.398 63.200 -0.242 0.000 0.832 50 S HN 0.282 nan 8.310 nan 0.000 0.492 51 W N 0.857 122.162 121.300 0.009 0.000 2.839 51 W HA 0.605 5.265 4.660 0.000 0.000 0.334 51 W C -1.074 175.461 176.519 0.028 0.000 1.064 51 W CA -0.626 56.723 57.345 0.007 0.000 1.236 51 W CB 1.121 30.575 29.460 -0.011 0.000 1.405 51 W HN -0.311 nan 8.180 nan 0.000 0.478 52 V N 4.676 124.736 119.914 0.243 0.000 2.435 52 V HA 0.372 4.492 4.120 0.000 0.000 0.290 52 V C -0.428 175.792 176.094 0.210 0.000 1.030 52 V CA -1.026 61.391 62.300 0.195 0.000 0.881 52 V CB 1.355 33.249 31.823 0.119 0.000 0.983 52 V HN 0.388 nan 8.190 nan 0.000 0.445 53 L N 4.972 126.300 121.223 0.175 0.000 2.305 53 L HA 0.733 5.073 4.340 0.000 0.000 0.281 53 L C 0.150 177.080 176.870 0.100 0.000 1.085 53 L CA 1.278 56.205 54.840 0.146 0.000 0.813 53 L CB 1.505 43.641 42.059 0.129 0.000 1.157 53 L HN 0.890 nan 8.230 nan 0.000 0.436 54 T N 2.942 117.530 114.554 0.056 0.000 2.626 54 T HA 0.773 5.123 4.350 0.000 0.000 0.299 54 T C -1.446 173.183 174.700 -0.117 0.000 1.181 54 T CA -0.078 62.013 62.100 -0.015 0.000 1.053 54 T CB 0.963 69.817 68.868 -0.023 0.000 1.566 54 T HN 0.817 nan 8.240 nan 0.000 0.486 55 A N 0.646 123.326 122.820 -0.233 0.000 2.301 55 A HA 0.721 5.041 4.320 0.000 0.000 0.298 55 A C 1.517 178.794 177.584 -0.513 0.000 1.185 55 A CA 0.272 52.064 52.037 -0.409 0.000 0.830 55 A CB 0.323 18.957 19.000 -0.610 0.000 1.112 55 A HN 1.250 nan 8.150 nan 0.000 0.508 56 A N 1.603 124.043 122.820 -0.633 0.000 1.997 56 A HA -0.231 4.089 4.320 0.000 0.000 0.221 56 A C 1.785 178.939 177.584 -0.716 0.000 1.172 56 A CA 2.021 53.594 52.037 -0.773 0.000 0.645 56 A CB -1.086 17.133 19.000 -1.302 0.000 0.813 56 A HN 1.115 nan 8.150 nan 0.000 0.454 57 H N -2.196 116.429 119.070 -0.743 0.000 2.545 57 H HA -0.035 4.521 4.556 0.000 0.000 0.282 57 H C 1.608 176.876 175.328 -0.101 0.000 1.020 57 H CA 1.245 57.141 56.048 -0.253 0.000 1.243 57 H CB -0.717 28.988 29.762 -0.094 0.000 1.377 57 H HN 0.431 nan 8.280 nan 0.000 0.581 58 c N 1.536 119.882 118.600 -0.423 0.000 2.522 58 c HA 0.188 4.759 4.570 0.000 0.000 0.271 58 c C 0.859 174.875 174.090 -0.123 0.000 1.425 58 c CA -0.389 55.797 56.329 -0.238 0.000 1.751 58 c CB -0.790 41.546 42.510 -0.290 0.000 1.775 58 c HN 0.373 nan 8.230 nan 0.000 0.557 59 I N 1.126 121.634 120.570 -0.102 0.000 2.321 59 I HA 0.260 4.430 4.170 0.000 0.000 0.291 59 I C 0.212 176.330 176.117 0.001 0.000 0.998 59 I CA 0.368 61.643 61.300 -0.043 0.000 1.227 59 I CB 1.013 38.993 38.000 -0.032 0.000 1.368 59 I HN -0.031 nan 8.210 nan 0.000 0.466 60 S N 3.456 119.147 115.700 -0.014 0.000 2.498 60 S HA 0.247 4.717 4.470 0.000 0.000 0.317 60 S C 1.218 175.829 174.600 0.018 0.000 1.090 60 S CA -0.417 57.787 58.200 0.006 0.000 1.089 60 S CB 0.964 64.148 63.200 -0.027 0.000 0.997 60 S HN 0.707 nan 8.310 nan 0.000 0.470 61 S N 3.634 119.357 115.700 0.038 0.000 2.440 61 S HA -0.166 4.304 4.470 0.000 0.000 0.240 61 S C 1.896 176.516 174.600 0.033 0.000 1.014 61 S CA 1.655 59.880 58.200 0.042 0.000 0.980 61 S CB -0.764 62.466 63.200 0.050 0.000 0.775 61 S HN 0.939 nan 8.310 nan 0.000 0.499 62 S N 1.109 116.824 115.700 0.024 0.000 2.453 62 S HA 0.109 4.579 4.470 0.000 0.000 0.231 62 S C 0.920 175.535 174.600 0.024 0.000 1.005 62 S CA -0.347 57.865 58.200 0.020 0.000 0.949 62 S CB -0.345 62.862 63.200 0.011 0.000 0.774 62 S HN 0.509 nan 8.310 nan 0.000 0.510 63 R N 0.724 121.236 120.500 0.020 0.000 2.560 63 R HA 0.497 4.837 4.340 0.000 0.000 0.270 63 R C 0.246 176.603 176.300 0.095 0.000 1.074 63 R CA -0.012 56.121 56.100 0.055 0.000 1.140 63 R CB 0.748 31.060 30.300 0.019 0.000 1.073 63 R HN 0.230 nan 8.270 nan 0.000 0.527 64 T N 0.167 114.804 114.554 0.138 0.000 2.923 64 T HA 0.646 4.996 4.350 0.000 0.000 0.281 64 T C -0.934 173.940 174.700 0.290 0.000 0.995 64 T CA -0.750 61.449 62.100 0.164 0.000 0.985 64 T CB 0.765 69.703 68.868 0.117 0.000 1.114 64 T HN 0.761 nan 8.240 nan 0.000 0.548 65 R N -0.084 120.413 120.500 -0.005 0.000 2.709 65 R HA 0.645 4.985 4.340 0.000 0.000 0.270 65 R C -2.387 173.788 176.300 -0.207 0.000 1.038 65 R CA -0.946 54.993 56.100 -0.267 0.000 0.872 65 R CB 0.737 30.561 30.300 -0.793 0.000 1.259 65 R HN 0.427 nan 8.270 nan 0.000 0.473 66 V N 1.995 121.795 119.914 -0.189 0.000 2.495 66 V HA 0.476 4.596 4.120 0.000 0.000 0.298 66 V C -0.539 175.466 176.094 -0.149 0.000 1.031 66 V CA -0.722 61.506 62.300 -0.120 0.000 0.871 66 V CB 1.944 33.733 31.823 -0.057 0.000 0.988 66 V HN 0.551 nan 8.190 nan 0.000 0.432 67 V N 6.770 126.609 119.914 -0.125 0.000 2.398 67 V HA 0.543 4.663 4.120 0.000 0.000 0.286 67 V C -0.316 175.765 176.094 -0.021 0.000 1.026 67 V CA -0.473 61.757 62.300 -0.117 0.000 0.868 67 V CB 1.393 33.109 31.823 -0.180 0.000 0.982 67 V HN 0.613 nan 8.190 nan 0.000 0.443 68 L N 2.938 124.158 121.223 -0.005 0.000 2.333 68 L HA 0.850 5.190 4.340 0.000 0.000 0.269 68 L C 1.069 177.974 176.870 0.058 0.000 1.010 68 L CA 0.066 54.938 54.840 0.052 0.000 0.818 68 L CB 1.656 43.739 42.059 0.040 0.000 1.306 68 L HN 0.832 nan 8.230 nan 0.000 0.430 69 G N 0.663 109.515 108.800 0.087 0.000 2.160 69 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 69 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 69 G C 0.093 175.049 174.900 0.094 0.000 1.008 69 G CA 0.124 45.265 45.100 0.069 0.000 0.724 69 G HN 0.488 nan 8.290 nan 0.000 0.514 70 R N -1.298 119.299 120.500 0.163 0.000 2.598 70 R HA 0.757 5.097 4.340 0.000 0.000 0.279 70 R C 0.780 177.320 176.300 0.399 0.000 0.984 70 R CA -0.437 55.797 56.100 0.222 0.000 0.999 70 R CB 0.888 31.274 30.300 0.143 0.000 1.114 70 R HN 0.371 nan 8.270 nan 0.000 0.493 71 H N -0.624 118.587 119.070 0.234 0.000 2.143 71 H HA 0.363 4.919 4.556 0.000 0.000 0.238 71 H C -0.409 175.140 175.328 0.369 0.000 0.914 71 H CA 0.693 56.900 56.048 0.264 0.000 1.154 71 H CB 0.377 30.205 29.762 0.110 0.000 1.359 71 H HN 0.425 nan 8.280 nan 0.000 0.493 72 S N 1.275 117.080 115.700 0.175 0.000 2.474 72 S HA 0.119 4.589 4.470 0.000 0.000 0.276 72 S C 1.484 176.074 174.600 -0.016 0.000 1.227 72 S CA -0.448 57.797 58.200 0.075 0.000 1.050 72 S CB 0.020 63.257 63.200 0.061 0.000 0.939 72 S HN 0.467 nan 8.310 nan 0.000 0.490 73 L N 4.390 125.507 121.223 -0.176 0.000 2.187 73 L HA -0.102 4.238 4.340 0.000 0.000 0.213 73 L C 2.495 179.242 176.870 -0.205 0.000 1.100 73 L CA 1.624 56.226 54.840 -0.397 0.000 0.765 73 L CB -0.443 41.268 42.059 -0.580 0.000 0.904 73 L HN 0.874 nan 8.230 nan 0.000 0.437 74 S N -3.302 112.331 115.700 -0.112 0.000 2.503 74 S HA 0.028 4.498 4.470 0.000 0.000 0.217 74 S C 0.889 175.465 174.600 -0.040 0.000 0.999 74 S CA -0.266 57.894 58.200 -0.067 0.000 0.914 74 S CB -0.084 63.091 63.200 -0.041 0.000 0.782 74 S HN 0.197 nan 8.310 nan 0.000 0.520 75 T N 3.666 118.205 114.554 -0.026 0.000 2.767 75 T HA 0.338 4.688 4.350 0.000 0.000 0.288 75 T C -0.394 174.299 174.700 -0.011 0.000 0.963 75 T CA -0.468 61.627 62.100 -0.007 0.000 1.019 75 T CB 0.821 69.698 68.868 0.016 0.000 0.923 75 T HN 0.347 nan 8.240 nan 0.000 0.468 76 N N 3.583 122.275 118.700 -0.013 0.000 2.406 76 N HA 0.037 4.777 4.740 0.000 0.000 0.269 76 N C -0.196 175.313 175.510 -0.003 0.000 1.210 76 N CA -0.136 52.904 53.050 -0.016 0.000 0.966 76 N CB 0.268 38.744 38.487 -0.020 0.000 1.293 76 N HN 0.529 nan 8.380 nan 0.000 0.491 77 E N 3.654 123.857 120.200 0.005 0.000 2.331 77 E HA 0.190 4.540 4.350 0.000 0.000 0.272 77 E C -2.089 174.515 176.600 0.007 0.000 1.036 77 E CA -1.898 54.511 56.400 0.016 0.000 0.864 77 E CB 0.494 30.217 29.700 0.038 0.000 1.035 77 E HN 0.507 nan 8.360 nan 0.000 0.408 78 P HA -0.084 nan 4.420 nan 0.000 0.265 78 P C 0.686 177.986 177.300 -0.000 0.000 1.193 78 P CA 0.709 63.809 63.100 -0.000 0.000 0.765 78 P CB 0.654 32.353 31.700 -0.002 0.000 0.823 79 G N 1.970 110.769 108.800 -0.003 0.000 2.212 79 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 79 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 79 G C 0.350 175.251 174.900 0.003 0.000 0.978 79 G CA 0.451 45.550 45.100 -0.001 0.000 0.632 79 G HN 0.916 nan 8.290 nan 0.000 0.537 80 S N -0.492 115.209 115.700 0.002 0.000 2.601 80 S HA 0.782 5.253 4.470 0.000 0.000 0.271 80 S C -0.450 174.137 174.600 -0.022 0.000 1.305 80 S CA -0.319 57.880 58.200 -0.002 0.000 1.022 80 S CB 2.386 65.587 63.200 0.002 0.000 0.940 80 S HN 1.254 nan 8.310 nan 0.000 0.525 81 L N 1.640 122.844 121.223 -0.031 0.000 2.470 81 L HA 0.732 5.073 4.340 0.000 0.000 0.268 81 L C -0.462 176.356 176.870 -0.086 0.000 0.964 81 L CA -0.334 54.476 54.840 -0.051 0.000 0.839 81 L CB 1.726 43.766 42.059 -0.032 0.000 1.276 81 L HN 1.054 nan 8.230 nan 0.000 0.403 82 A N 4.463 127.208 122.820 -0.125 0.000 2.301 82 A HA 0.826 5.146 4.320 0.000 0.000 0.312 82 A C -1.144 176.340 177.584 -0.167 0.000 1.182 82 A CA -0.461 51.462 52.037 -0.190 0.000 0.826 82 A CB 1.072 19.892 19.000 -0.300 0.000 1.134 82 A HN 0.485 nan 8.150 nan 0.000 0.501 83 V N 2.626 122.438 119.914 -0.170 0.000 2.656 83 V HA 0.342 4.462 4.120 0.000 0.000 0.307 83 V C 0.219 176.224 176.094 -0.149 0.000 1.051 83 V CA -0.957 61.263 62.300 -0.134 0.000 0.893 83 V CB 1.794 33.559 31.823 -0.098 0.000 0.999 83 V HN 0.989 nan 8.190 nan 0.000 0.426 84 K N 2.209 122.541 120.400 -0.113 0.000 2.382 84 K HA 0.404 4.724 4.320 0.000 0.000 0.275 84 K C -0.713 175.840 176.600 -0.077 0.000 1.009 84 K CA -0.217 56.023 56.287 -0.079 0.000 0.970 84 K CB 1.094 33.578 32.500 -0.027 0.000 0.934 84 K HN 0.498 nan 8.250 nan 0.000 0.479 85 V N 3.837 123.718 119.914 -0.054 0.000 2.432 85 V HA 0.028 4.148 4.120 0.000 0.000 0.275 85 V C 0.924 176.988 176.094 -0.050 0.000 1.043 85 V CA 0.108 62.370 62.300 -0.063 0.000 0.925 85 V CB 1.331 33.136 31.823 -0.029 0.000 0.985 85 V HN 1.028 nan 8.190 nan 0.000 0.466 86 S N 3.178 118.820 115.700 -0.096 0.000 2.524 86 S HA 0.300 4.770 4.470 0.000 0.000 0.222 86 S C 0.400 174.961 174.600 -0.064 0.000 1.040 86 S CA -0.238 57.918 58.200 -0.075 0.000 0.915 86 S CB 0.349 63.493 63.200 -0.093 0.000 0.831 86 S HN 0.596 nan 8.310 nan 0.000 0.492 87 K N 1.036 121.377 120.400 -0.099 0.000 2.468 87 K HA 0.554 4.874 4.320 0.000 0.000 0.252 87 K C -1.924 174.693 176.600 0.029 0.000 0.932 87 K CA -0.737 55.533 56.287 -0.029 0.000 0.794 87 K CB 1.563 34.045 32.500 -0.030 0.000 1.241 87 K HN 0.205 nan 8.250 nan 0.000 0.428 88 L N 4.245 125.515 121.223 0.080 0.000 2.280 88 L HA 0.475 4.815 4.340 0.000 0.000 0.287 88 L C -0.727 176.242 176.870 0.166 0.000 1.023 88 L CA -1.202 53.708 54.840 0.117 0.000 0.819 88 L CB 1.584 43.694 42.059 0.085 0.000 1.212 88 L HN 0.241 nan 8.230 nan 0.000 0.420 89 V N 4.544 124.598 119.914 0.233 0.000 2.284 89 V HA 0.258 4.378 4.120 0.000 0.000 0.274 89 V C 0.338 176.629 176.094 0.328 0.000 1.023 89 V CA -0.596 61.852 62.300 0.245 0.000 0.808 89 V CB 1.691 33.632 31.823 0.198 0.000 1.035 89 V HN 0.453 nan 8.190 nan 0.000 0.445 90 V N 3.916 123.984 119.914 0.256 0.000 2.649 90 V HA 0.185 4.306 4.120 0.000 0.000 0.292 90 V C 0.811 177.065 176.094 0.267 0.000 1.055 90 V CA -0.570 61.855 62.300 0.209 0.000 1.023 90 V CB 0.911 32.835 31.823 0.169 0.000 0.992 90 V HN 0.799 nan 8.190 nan 0.000 0.480 91 H N 4.021 123.056 119.070 -0.058 0.000 3.125 91 H HA -0.043 4.513 4.556 0.000 0.000 0.310 91 H C 1.005 176.345 175.328 0.019 0.000 0.980 91 H CA 0.046 55.921 56.048 -0.288 0.000 1.422 91 H CB 1.155 30.493 29.762 -0.706 0.000 1.432 91 H HN 0.816 nan 8.280 nan 0.000 0.577 92 Q N 3.161 122.826 119.800 -0.224 0.000 2.291 92 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 92 Q C 0.719 176.788 176.000 0.115 0.000 0.976 92 Q CA 1.563 57.370 55.803 0.008 0.000 0.875 92 Q CB 0.154 28.893 28.738 0.000 0.000 0.927 92 Q HN 0.566 nan 8.270 nan 0.000 0.450 93 D N -0.730 119.838 120.400 0.280 0.000 2.340 93 D HA -0.038 4.603 4.640 0.000 0.000 0.220 93 D C -0.506 175.921 176.300 0.211 0.000 1.039 93 D CA -0.102 54.045 54.000 0.245 0.000 0.866 93 D CB -0.146 40.803 40.800 0.248 0.000 0.913 93 D HN 0.404 nan 8.370 nan 0.000 0.523 94 W N 2.556 123.909 121.300 0.089 0.000 2.308 94 W HA 0.111 4.771 4.660 -0.000 0.000 0.324 94 W C -0.436 176.089 176.519 0.010 0.000 1.387 94 W CA -0.194 57.156 57.345 0.007 0.000 1.250 94 W CB 0.463 29.916 29.460 -0.013 0.000 1.257 94 W HN -0.212 nan 8.180 nan 0.000 0.554 95 N N 3.635 121.824 118.700 -0.852 0.000 2.443 95 N HA 0.059 4.799 4.740 0.000 0.000 0.269 95 N C 0.878 175.491 175.510 -1.495 0.000 0.985 95 N CA 0.108 52.592 53.050 -0.943 0.000 0.921 95 N CB 1.726 39.934 38.487 -0.465 0.000 1.195 95 N HN 0.418 nan 8.380 nan 0.000 0.492 96 S N 2.907 117.878 115.700 -1.214 0.000 2.442 96 S HA -0.095 4.375 4.470 0.000 0.000 0.236 96 S C 0.888 175.235 174.600 -0.421 0.000 1.007 96 S CA 0.929 58.670 58.200 -0.765 0.000 0.965 96 S CB -0.355 62.795 63.200 -0.083 0.000 0.773 96 S HN 0.697 nan 8.310 nan 0.000 0.504 97 N N 0.695 119.175 118.700 -0.366 0.000 2.412 97 N HA 0.142 4.882 4.740 0.000 0.000 0.184 97 N C 0.802 176.171 175.510 -0.235 0.000 1.101 97 N CA 0.303 53.214 53.050 -0.231 0.000 0.881 97 N CB 0.172 38.557 38.487 -0.170 0.000 0.969 97 N HN 0.377 nan 8.380 nan 0.000 0.459 98 Q N -0.556 119.045 119.800 -0.332 0.000 3.274 98 Q HA 0.368 4.708 4.340 0.000 0.000 0.303 98 Q C -0.102 175.716 176.000 -0.304 0.000 1.005 98 Q CA -0.548 55.092 55.803 -0.271 0.000 0.831 98 Q CB 0.877 29.482 28.738 -0.222 0.000 1.538 98 Q HN 0.021 nan 8.270 nan 0.000 0.481 99 N N -1.659 117.018 118.700 -0.039 0.000 2.949 99 N HA -0.185 4.555 4.740 0.000 0.000 0.192 99 N C 0.406 175.954 175.510 0.064 0.000 0.979 99 N CA 0.398 53.451 53.050 0.005 0.000 1.027 99 N CB -0.591 37.877 38.487 -0.032 0.000 0.992 99 N HN 0.855 nan 8.380 nan 0.000 0.567 100 G N 0.608 109.487 108.800 0.131 0.000 2.499 100 G HA2 -0.301 3.659 3.960 0.000 0.000 0.232 100 G HA3 -0.301 3.659 3.960 0.000 0.000 0.232 100 G C -0.127 174.888 174.900 0.192 0.000 1.251 100 G CA 0.305 45.510 45.100 0.176 0.000 0.917 100 G HN 0.768 nan 8.290 nan 0.000 0.580 101 N N -0.183 118.558 118.700 0.068 0.000 2.693 101 N HA -0.184 4.556 4.740 0.000 0.000 0.249 101 N C -0.188 175.224 175.510 -0.163 0.000 1.119 101 N CA 1.195 54.134 53.050 -0.186 0.000 0.717 101 N CB -0.541 37.833 38.487 -0.189 0.000 1.071 101 N HN 0.836 nan 8.380 nan 0.000 0.555 102 D N 1.092 121.423 120.400 -0.114 0.000 2.508 102 D HA 0.412 5.052 4.640 0.000 0.000 0.224 102 D C -0.468 175.547 176.300 -0.475 0.000 1.171 102 D CA 0.097 53.884 54.000 -0.356 0.000 1.006 102 D CB -0.019 40.688 40.800 -0.156 0.000 1.073 102 D HN 0.435 nan 8.370 nan 0.000 0.513 103 I N 1.121 121.351 120.570 -0.567 0.000 2.775 103 I HA 0.648 4.818 4.170 0.000 0.000 0.295 103 I C -1.945 173.977 176.117 -0.326 0.000 1.287 103 I CA -0.556 60.452 61.300 -0.487 0.000 1.029 103 I CB 1.722 39.273 38.000 -0.748 0.000 1.282 103 I HN 0.281 nan 8.210 nan 0.000 0.426 104 A N 7.243 130.010 122.820 -0.088 0.000 2.549 104 A HA 0.787 5.107 4.320 0.000 0.000 0.297 104 A C -2.157 175.583 177.584 0.261 0.000 1.061 104 A CA -0.499 51.615 52.037 0.129 0.000 0.690 104 A CB 1.794 20.788 19.000 -0.010 0.000 1.287 104 A HN 0.649 nan 8.150 nan 0.000 0.402 105 L N 1.894 123.335 121.223 0.363 0.000 2.341 105 L HA 0.595 4.935 4.340 0.000 0.000 0.278 105 L C -1.104 176.012 176.870 0.409 0.000 1.005 105 L CA -0.569 54.471 54.840 0.333 0.000 0.818 105 L CB 1.671 43.816 42.059 0.143 0.000 1.259 105 L HN 0.656 nan 8.230 nan 0.000 0.418 106 L N 3.928 125.365 121.223 0.357 0.000 2.313 106 L HA 0.493 4.833 4.340 0.000 0.000 0.283 106 L C -0.196 176.632 176.870 -0.071 0.000 1.013 106 L CA -0.644 54.300 54.840 0.173 0.000 0.816 106 L CB 1.691 43.792 42.059 0.070 0.000 1.236 106 L HN 0.483 nan 8.230 nan 0.000 0.419 107 K N 3.751 123.871 120.400 -0.467 0.000 2.258 107 K HA 0.464 4.784 4.320 0.000 0.000 0.284 107 K C -0.635 175.653 176.600 -0.520 0.000 1.051 107 K CA -0.514 55.147 56.287 -1.044 0.000 0.923 107 K CB 0.748 32.497 32.500 -1.252 0.000 1.046 107 K HN 0.512 nan 8.250 nan 0.000 0.474 108 L N 3.586 124.530 121.223 -0.465 0.000 2.417 108 L HA 0.126 4.466 4.340 0.000 0.000 0.268 108 L C 1.593 178.325 176.870 -0.230 0.000 1.158 108 L CA -0.366 54.315 54.840 -0.264 0.000 0.819 108 L CB 1.075 43.020 42.059 -0.191 0.000 1.112 108 L HN 0.836 nan 8.230 nan 0.000 0.458 109 A N 2.246 124.975 122.820 -0.151 0.000 1.940 109 A HA -0.099 4.221 4.320 0.000 0.000 0.219 109 A C 1.006 178.530 177.584 -0.099 0.000 1.176 109 A CA 1.796 53.766 52.037 -0.111 0.000 0.631 109 A CB -0.338 18.618 19.000 -0.074 0.000 0.814 109 A HN 0.798 nan 8.150 nan 0.000 0.446 110 S N -1.657 113.985 115.700 -0.096 0.000 2.564 110 S HA 0.626 5.096 4.470 0.000 0.000 0.274 110 S C -3.320 171.235 174.600 -0.076 0.000 1.124 110 S CA -1.640 56.514 58.200 -0.077 0.000 0.869 110 S CB 1.909 65.079 63.200 -0.051 0.000 1.105 110 S HN 0.104 nan 8.310 nan 0.000 0.472 111 P HA 0.221 nan 4.420 nan 0.000 0.268 111 P C 0.217 177.504 177.300 -0.023 0.000 1.205 111 P CA -0.282 62.794 63.100 -0.040 0.000 0.771 111 P CB 0.510 32.200 31.700 -0.018 0.000 0.858 112 V N 0.411 120.319 119.914 -0.011 0.000 2.686 112 V HA 0.385 4.505 4.120 0.000 0.000 0.295 112 V C 0.369 176.471 176.094 0.014 0.000 1.057 112 V CA -0.480 61.820 62.300 0.001 0.000 1.012 112 V CB 1.112 32.940 31.823 0.009 0.000 1.006 112 V HN 0.591 nan 8.190 nan 0.000 0.477 113 S N 4.253 119.960 115.700 0.012 0.000 2.565 113 S HA 0.554 5.024 4.470 0.000 0.000 0.274 113 S C -0.204 174.413 174.600 0.029 0.000 1.309 113 S CA -0.716 57.495 58.200 0.019 0.000 1.043 113 S CB 0.135 63.342 63.200 0.012 0.000 0.939 113 S HN 0.728 nan 8.310 nan 0.000 0.504 114 L N 4.239 125.483 121.223 0.036 0.000 2.417 114 L HA 0.416 4.756 4.340 0.000 0.000 0.268 114 L C 0.932 177.824 176.870 0.038 0.000 1.158 114 L CA -0.374 54.494 54.840 0.047 0.000 0.819 114 L CB 0.950 43.044 42.059 0.058 0.000 1.112 114 L HN 0.832 nan 8.230 nan 0.000 0.458 115 T N -3.291 111.288 114.554 0.041 0.000 2.669 115 T HA 0.196 4.546 4.350 0.000 0.000 0.283 115 T C 0.548 175.265 174.700 0.028 0.000 1.019 115 T CA -0.361 61.756 62.100 0.028 0.000 1.039 115 T CB 1.402 70.281 68.868 0.018 0.000 1.374 115 T HN 0.641 nan 8.240 nan 0.000 0.523 116 D N 0.171 120.579 120.400 0.013 0.000 2.219 116 D HA -0.091 4.549 4.640 0.000 0.000 0.205 116 D C 1.336 177.630 176.300 -0.010 0.000 0.970 116 D CA 1.033 55.035 54.000 0.002 0.000 0.851 116 D CB -0.154 40.640 40.800 -0.011 0.000 0.943 116 D HN 0.654 nan 8.370 nan 0.000 0.488 117 K N -0.385 120.012 120.400 -0.005 0.000 2.356 117 K HA 0.259 4.579 4.320 0.000 0.000 0.195 117 K C 0.483 177.089 176.600 0.011 0.000 1.037 117 K CA 0.209 56.489 56.287 -0.012 0.000 1.014 117 K CB 1.006 33.504 32.500 -0.003 0.000 0.815 117 K HN 0.196 nan 8.250 nan 0.000 0.507 118 I N 2.153 122.745 120.570 0.036 0.000 2.420 118 I HA 0.164 4.335 4.170 0.000 0.000 0.282 118 I C -0.647 175.530 176.117 0.101 0.000 1.019 118 I CA -0.515 60.826 61.300 0.068 0.000 1.130 118 I CB 1.407 39.441 38.000 0.056 0.000 1.262 118 I HN -0.002 nan 8.210 nan 0.000 0.454 119 Q N 5.379 125.275 119.800 0.161 0.000 2.528 119 Q HA 0.642 4.982 4.340 0.000 0.000 0.289 119 Q C -1.013 175.171 176.000 0.306 0.000 1.091 119 Q CA -1.154 54.785 55.803 0.225 0.000 0.797 119 Q CB 3.204 32.108 28.738 0.277 0.000 1.466 119 Q HN 0.477 nan 8.270 nan 0.000 0.436 120 L N 0.664 122.034 121.223 0.245 0.000 2.371 120 L HA 0.476 4.816 4.340 0.000 0.000 0.272 120 L C 0.640 177.607 176.870 0.161 0.000 1.124 120 L CA -0.513 54.447 54.840 0.200 0.000 0.816 120 L CB 0.528 42.654 42.059 0.111 0.000 1.129 120 L HN 0.687 nan 8.230 nan 0.000 0.448 121 G N 1.276 110.107 108.800 0.052 0.000 2.356 121 G HA2 0.415 4.375 3.960 0.000 0.000 0.298 121 G HA3 0.415 4.375 3.960 0.000 0.000 0.298 121 G C -0.720 173.991 174.900 -0.315 0.000 1.145 121 G CA -0.308 44.544 45.100 -0.415 0.000 0.850 121 G HN 0.635 nan 8.290 nan 0.000 0.487 122 C N 2.111 121.165 119.300 -0.409 0.000 2.388 122 C HA 0.510 4.970 4.460 0.000 0.000 0.362 122 C C 0.651 175.524 174.990 -0.195 0.000 1.266 122 C CA -0.611 58.279 59.018 -0.214 0.000 2.028 122 C CB -0.276 27.370 27.740 -0.157 0.000 2.440 122 C HN 0.532 nan 8.230 nan 0.000 0.547 123 L N 5.706 126.845 121.223 -0.141 0.000 2.379 123 L HA 0.454 4.794 4.340 0.000 0.000 0.269 123 L C -1.688 175.069 176.870 -0.187 0.000 1.084 123 L CA -1.355 53.392 54.840 -0.155 0.000 0.802 123 L CB 0.700 42.702 42.059 -0.094 0.000 1.175 123 L HN 0.465 nan 8.230 nan 0.000 0.448 124 P HA 0.125 nan 4.420 nan 0.000 0.272 124 P C -0.673 176.539 177.300 -0.147 0.000 1.240 124 P CA -0.474 62.456 63.100 -0.284 0.000 0.791 124 P CB 0.695 32.079 31.700 -0.527 0.000 0.978 125 A N 1.532 124.295 122.820 -0.096 0.000 2.507 125 A HA 0.362 4.682 4.320 0.000 0.000 0.235 125 A C 0.786 178.331 177.584 -0.065 0.000 1.070 125 A CA 0.192 52.189 52.037 -0.067 0.000 0.768 125 A CB -0.816 18.155 19.000 -0.048 0.000 1.011 125 A HN 0.697 nan 8.150 nan 0.000 0.502 126 A N 0.613 123.402 122.820 -0.052 0.000 2.567 126 A HA 0.452 4.772 4.320 0.000 0.000 0.240 126 A C 1.745 179.296 177.584 -0.056 0.000 1.053 126 A CA 0.985 52.991 52.037 -0.051 0.000 0.755 126 A CB -0.967 18.008 19.000 -0.041 0.000 0.978 126 A HN 2.809 nan 8.150 nan 0.000 0.507 127 G N 2.133 110.893 108.800 -0.068 0.000 2.184 127 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 127 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 127 G C 0.454 175.320 174.900 -0.057 0.000 0.975 127 G CA 0.663 45.722 45.100 -0.068 0.000 0.642 127 G HN 1.298 nan 8.290 nan 0.000 0.536 128 T N 2.285 116.810 114.554 -0.048 0.000 2.799 128 T HA 0.491 4.841 4.350 0.000 0.000 0.296 128 T C 0.506 175.193 174.700 -0.021 0.000 0.947 128 T CA 0.195 62.277 62.100 -0.030 0.000 1.141 128 T CB 1.120 69.984 68.868 -0.006 0.000 0.891 128 T HN 0.222 nan 8.240 nan 0.000 0.533 129 I N 4.434 124.973 120.570 -0.051 0.000 2.354 129 I HA 0.336 4.506 4.170 0.000 0.000 0.292 129 I C 0.221 176.256 176.117 -0.137 0.000 0.989 129 I CA -0.884 60.373 61.300 -0.072 0.000 1.188 129 I CB 1.250 39.209 38.000 -0.068 0.000 1.342 129 I HN 0.490 nan 8.210 nan 0.000 0.457 130 L N 7.899 129.011 121.223 -0.185 0.000 2.326 130 L HA 0.375 4.715 4.340 0.000 0.000 0.278 130 L C -1.771 174.987 176.870 -0.186 0.000 1.092 130 L CA -1.560 53.081 54.840 -0.332 0.000 0.810 130 L CB 0.692 42.458 42.059 -0.488 0.000 1.153 130 L HN 0.374 nan 8.230 nan 0.000 0.439 131 P HA 0.041 nan 4.420 nan 0.000 0.272 131 P C -0.757 176.549 177.300 0.011 0.000 1.240 131 P CA -0.560 62.514 63.100 -0.044 0.000 0.791 131 P CB 0.564 32.258 31.700 -0.010 0.000 0.978 132 N N 1.875 120.575 118.700 -0.001 0.000 2.353 132 N HA -0.088 4.652 4.740 0.000 0.000 0.248 132 N C 0.566 176.098 175.510 0.037 0.000 1.240 132 N CA 0.693 53.742 53.050 -0.002 0.000 0.862 132 N CB -0.438 38.029 38.487 -0.035 0.000 1.086 132 N HN 0.339 nan 8.380 nan 0.000 0.453 133 N N 0.115 118.836 118.700 0.034 0.000 2.778 133 N HA -0.304 4.436 4.740 0.000 0.000 0.249 133 N C -1.009 174.529 175.510 0.047 0.000 1.069 133 N CA 0.578 53.651 53.050 0.037 0.000 0.831 133 N CB -1.831 36.669 38.487 0.023 0.000 1.142 133 N HN 0.572 nan 8.380 nan 0.000 0.573 134 Y N 1.218 121.484 120.300 -0.057 0.000 2.712 134 Y HA 0.104 4.654 4.550 0.000 0.000 0.333 134 Y C 0.803 176.660 175.900 -0.072 0.000 1.225 134 Y CA 0.208 58.266 58.100 -0.070 0.000 1.499 134 Y CB 0.652 39.049 38.460 -0.106 0.000 1.288 134 Y HN -0.091 nan 8.280 nan 0.000 0.575 135 V N 6.047 125.677 119.914 -0.472 0.000 2.455 135 V HA 0.162 4.282 4.120 0.000 0.000 0.273 135 V C 0.017 176.027 176.094 -0.140 0.000 1.045 135 V CA -0.393 61.744 62.300 -0.272 0.000 0.976 135 V CB -0.155 31.525 31.823 -0.238 0.000 0.993 135 V HN 0.873 nan 8.190 nan 0.000 0.475 136 c N 4.185 122.705 118.600 -0.134 0.000 3.108 136 c HA 0.750 5.320 4.570 0.000 0.000 0.321 136 c C -1.022 172.894 174.090 -0.290 0.000 1.357 136 c CA -1.077 55.245 56.329 -0.012 0.000 1.562 136 c CB 2.091 44.591 42.510 -0.016 0.000 2.003 136 c HN 0.736 nan 8.230 nan 0.000 0.460 137 Y N -0.031 120.333 120.300 0.107 0.000 2.373 137 Y HA 0.563 5.113 4.550 0.000 0.000 0.336 137 Y C 0.045 175.845 175.900 -0.166 0.000 0.979 137 Y CA -0.523 57.569 58.100 -0.014 0.000 1.080 137 Y CB 1.491 39.939 38.460 -0.019 0.000 1.190 137 Y HN 0.441 nan 8.280 nan 0.000 0.446 138 V N 4.239 124.138 119.914 -0.023 0.000 2.509 138 V HA 0.684 4.805 4.120 0.000 0.000 0.284 138 V C -0.329 175.654 176.094 -0.184 0.000 1.047 138 V CA -0.106 62.169 62.300 -0.042 0.000 0.952 138 V CB 1.323 33.235 31.823 0.148 0.000 0.988 138 V HN 0.894 nan 8.190 nan 0.000 0.469 139 T N 3.058 117.436 114.554 -0.294 0.000 2.887 139 T HA 0.953 5.303 4.350 0.000 0.000 0.288 139 T C -0.154 174.373 174.700 -0.289 0.000 1.021 139 T CA -0.105 61.740 62.100 -0.426 0.000 1.000 139 T CB 1.684 70.046 68.868 -0.842 0.000 1.034 139 T HN 1.464 nan 8.240 nan 0.000 0.467 140 G N 0.098 108.685 108.800 -0.355 0.000 2.349 140 G HA2 0.389 4.349 3.960 0.000 0.000 0.294 140 G HA3 0.389 4.349 3.960 0.000 0.000 0.294 140 G C -1.213 173.463 174.900 -0.373 0.000 1.380 140 G CA -0.911 44.009 45.100 -0.300 0.000 0.811 140 G HN 0.679 nan 8.290 nan 0.000 0.519 141 W N 1.289 122.527 121.300 -0.102 0.000 3.194 141 W HA 0.394 5.054 4.660 0.000 0.000 0.408 141 W C 1.064 177.490 176.519 -0.155 0.000 1.072 141 W CA -0.223 56.989 57.345 -0.222 0.000 1.953 141 W CB 0.681 29.848 29.460 -0.490 0.000 1.091 141 W HN 0.775 nan 8.180 nan 0.000 0.699 142 G N 1.282 110.178 108.800 0.160 0.000 2.653 142 G HA2 0.199 4.159 3.960 0.000 0.000 0.265 142 G HA3 0.199 4.159 3.960 0.000 0.000 0.265 142 G C 0.045 175.005 174.900 0.101 0.000 1.237 142 G CA -0.638 44.554 45.100 0.154 0.000 0.946 142 G HN 0.042 nan 8.290 nan 0.000 0.522 143 R N -1.001 119.560 120.500 0.102 0.000 2.566 143 R HA 0.014 4.354 4.340 0.000 0.000 0.273 143 R C 1.400 177.738 176.300 0.064 0.000 0.981 143 R CA 0.047 56.195 56.100 0.079 0.000 1.091 143 R CB 0.315 30.664 30.300 0.081 0.000 0.924 143 R HN 0.400 nan 8.270 nan 0.000 0.411 144 L N 2.182 123.438 121.223 0.054 0.000 2.446 144 L HA -0.021 4.319 4.340 0.000 0.000 0.219 144 L C 0.723 177.621 176.870 0.047 0.000 1.116 144 L CA 0.607 55.474 54.840 0.045 0.000 0.844 144 L CB -0.270 41.812 42.059 0.037 0.000 0.970 144 L HN 0.676 nan 8.230 nan 0.000 0.457 145 Q N -1.413 118.418 119.800 0.051 0.000 2.590 145 Q HA 0.257 4.597 4.340 0.000 0.000 0.295 145 Q C -0.830 175.206 176.000 0.061 0.000 0.973 145 Q CA -0.725 55.111 55.803 0.055 0.000 0.768 145 Q CB 0.983 29.750 28.738 0.047 0.000 1.479 145 Q HN -0.162 nan 8.270 nan 0.000 0.419 146 T N 2.205 116.799 114.554 0.067 0.000 2.866 146 T HA 0.049 4.399 4.350 0.000 0.000 0.293 146 T C 0.326 175.060 174.700 0.057 0.000 1.005 146 T CA 1.097 63.237 62.100 0.067 0.000 1.162 146 T CB -0.572 68.341 68.868 0.074 0.000 0.968 146 T HN 0.830 nan 8.240 nan 0.000 0.530 147 N N -0.385 118.349 118.700 0.056 0.000 2.765 147 N HA -0.188 4.552 4.740 0.000 0.000 0.248 147 N C 0.630 176.168 175.510 0.047 0.000 1.063 147 N CA 0.951 54.031 53.050 0.049 0.000 0.862 147 N CB -0.885 37.627 38.487 0.041 0.000 1.145 147 N HN 0.818 nan 8.380 nan 0.000 0.581 151 S N 3.497 119.230 115.700 0.054 0.000 2.480 151 S HA 0.744 5.214 4.470 0.000 0.000 0.286 151 S C -2.018 172.614 174.600 0.053 0.000 1.180 151 S CA -0.791 57.446 58.200 0.061 0.000 1.075 151 S CB 0.879 64.119 63.200 0.067 0.000 0.996 151 S HN 0.702 nan 8.310 nan 0.000 0.487 152 P HA 0.241 nan 4.420 nan 0.000 0.274 152 P C 0.102 177.457 177.300 0.092 0.000 1.256 152 P CA -0.256 62.882 63.100 0.064 0.000 0.795 152 P CB 0.780 32.511 31.700 0.052 0.000 1.038 153 D N -0.696 119.745 120.400 0.068 0.000 2.240 153 D HA 0.012 4.652 4.640 0.000 0.000 0.206 153 D C 0.511 176.911 176.300 0.167 0.000 0.963 153 D CA 0.572 54.613 54.000 0.067 0.000 0.863 153 D CB 0.047 40.858 40.800 0.019 0.000 0.973 153 D HN 0.098 nan 8.370 nan 0.000 0.501 154 I N 1.957 122.573 120.570 0.078 0.000 2.396 154 I HA 0.143 4.313 4.170 0.000 0.000 0.292 154 I C 0.198 176.203 176.117 -0.186 0.000 0.999 154 I CA -1.071 60.172 61.300 -0.096 0.000 1.310 154 I CB 0.879 38.771 38.000 -0.180 0.000 1.404 154 I HN 0.058 nan 8.210 nan 0.000 0.496 155 L N 7.398 128.342 121.223 -0.465 0.000 2.706 155 L HA -0.144 4.196 4.340 0.000 0.000 0.282 155 L C 0.359 176.983 176.870 -0.411 0.000 1.219 155 L CA 0.999 55.338 54.840 -0.834 0.000 0.935 155 L CB -0.175 41.477 42.059 -0.678 0.000 1.204 155 L HN 0.501 nan 8.230 nan 0.000 0.491 156 Q N 4.982 124.545 119.800 -0.394 0.000 2.215 156 Q HA 0.437 4.777 4.340 0.000 0.000 0.256 156 Q C -0.699 175.190 176.000 -0.186 0.000 0.972 156 Q CA -0.496 55.194 55.803 -0.188 0.000 0.889 156 Q CB 1.783 30.447 28.738 -0.124 0.000 1.281 156 Q HN 0.754 nan 8.270 nan 0.000 0.456 157 Q N -0.908 118.856 119.800 -0.061 0.000 2.433 157 Q HA 0.869 5.209 4.340 0.000 0.000 0.279 157 Q C -0.885 175.154 176.000 0.066 0.000 1.105 157 Q CA -1.269 54.511 55.803 -0.038 0.000 0.815 157 Q CB 2.189 30.970 28.738 0.072 0.000 1.403 157 Q HN 0.625 nan 8.270 nan 0.000 0.435 158 G N 0.778 109.634 108.800 0.095 0.000 2.731 158 G HA2 0.289 4.249 3.960 0.000 0.000 0.298 158 G HA3 0.289 4.249 3.960 0.000 0.000 0.298 158 G C -1.754 173.194 174.900 0.080 0.000 1.424 158 G CA -0.603 44.566 45.100 0.115 0.000 1.029 158 G HN 0.532 nan 8.290 nan 0.000 0.518 159 Q N 0.478 120.287 119.800 0.015 0.000 2.286 159 Q HA 0.544 4.885 4.340 0.000 0.000 0.257 159 Q C -1.349 174.556 176.000 -0.159 0.000 0.941 159 Q CA -0.472 55.154 55.803 -0.294 0.000 0.912 159 Q CB 1.172 29.765 28.738 -0.242 0.000 1.192 159 Q HN 0.319 nan 8.270 nan 0.000 0.410 160 L N 4.642 125.738 121.223 -0.212 0.000 2.470 160 L HA 0.451 4.791 4.340 0.000 0.000 0.268 160 L C -1.186 175.637 176.870 -0.079 0.000 0.964 160 L CA -0.275 54.524 54.840 -0.068 0.000 0.839 160 L CB 2.058 44.112 42.059 -0.009 0.000 1.276 160 L HN 0.629 nan 8.230 nan 0.000 0.403 161 L N 3.918 125.132 121.223 -0.014 0.000 2.307 161 L HA 0.544 4.884 4.340 0.000 0.000 0.282 161 L C 0.031 176.920 176.870 0.031 0.000 1.051 161 L CA -1.173 53.665 54.840 -0.004 0.000 0.804 161 L CB 1.563 43.632 42.059 0.016 0.000 1.197 161 L HN 0.193 nan 8.230 nan 0.000 0.431 162 V N 3.715 123.648 119.914 0.032 0.000 2.599 162 V HA -0.020 4.100 4.120 0.000 0.000 0.300 162 V C 0.365 176.469 176.094 0.015 0.000 1.034 162 V CA -0.048 62.268 62.300 0.027 0.000 1.115 162 V CB 1.263 33.103 31.823 0.028 0.000 0.934 162 V HN 0.426 nan 8.190 nan 0.000 0.485 163 V N 5.466 125.382 119.914 0.003 0.000 2.328 163 V HA 0.254 4.374 4.120 0.000 0.000 0.278 163 V C 0.031 176.063 176.094 -0.104 0.000 1.021 163 V CA -1.024 61.220 62.300 -0.094 0.000 0.838 163 V CB 1.422 33.179 31.823 -0.110 0.000 0.999 163 V HN 1.076 nan 8.190 nan 0.000 0.447 164 D N 3.103 123.430 120.400 -0.121 0.000 2.362 164 D HA -0.092 4.548 4.640 0.000 0.000 0.238 164 D C 1.060 177.327 176.300 -0.055 0.000 1.212 164 D CA -0.196 53.764 54.000 -0.066 0.000 0.902 164 D CB 0.659 41.427 40.800 -0.054 0.000 1.180 164 D HN 0.410 nan 8.370 nan 0.000 0.445 165 Y N 1.141 121.382 120.300 -0.097 0.000 2.069 165 Y HA -0.288 4.262 4.550 0.000 0.000 0.278 165 Y C 2.565 178.401 175.900 -0.106 0.000 1.175 165 Y CA 2.897 60.948 58.100 -0.082 0.000 1.134 165 Y CB -0.841 37.588 38.460 -0.053 0.000 0.965 165 Y HN 0.524 nan 8.280 nan 0.000 0.498 166 A N -0.964 121.791 122.820 -0.109 0.000 1.958 166 A HA -0.267 4.053 4.320 0.000 0.000 0.221 166 A C 2.219 179.605 177.584 -0.329 0.000 1.178 166 A CA 2.641 54.546 52.037 -0.219 0.000 0.642 166 A CB -1.304 17.632 19.000 -0.105 0.000 0.816 166 A HN 0.566 nan 8.150 nan 0.000 0.453 167 T N -1.829 112.488 114.554 -0.394 0.000 2.851 167 T HA -0.122 4.229 4.350 0.000 0.000 0.262 167 T C 1.922 176.101 174.700 -0.868 0.000 1.043 167 T CA 1.130 62.832 62.100 -0.662 0.000 1.140 167 T CB -0.739 67.632 68.868 -0.828 0.000 0.872 167 T HN 0.567 nan 8.240 nan 0.000 0.446 168 c N 3.009 121.248 118.600 -0.601 0.000 2.432 168 c HA 0.057 4.627 4.570 0.000 0.000 0.280 168 c C 2.047 176.083 174.090 -0.091 0.000 1.353 168 c CA 0.781 56.935 56.329 -0.292 0.000 1.766 168 c CB -1.481 40.986 42.510 -0.071 0.000 1.924 168 c HN 0.589 nan 8.230 nan 0.000 0.509 169 S N 0.143 115.643 115.700 -0.333 0.000 4.175 169 S HA 0.346 4.816 4.470 0.000 0.000 0.193 169 S C 1.435 175.958 174.600 -0.128 0.000 1.373 169 S CA 0.479 58.512 58.200 -0.279 0.000 0.908 169 S CB -0.494 62.288 63.200 -0.696 0.000 1.547 169 S HN 0.901 nan 8.310 nan 0.000 0.440 170 G N 1.287 110.155 108.800 0.113 0.000 3.279 170 G HA2 -0.337 3.624 3.960 0.000 0.000 0.256 170 G HA3 -0.337 3.624 3.960 0.000 0.000 0.256 170 G C 0.552 175.402 174.900 -0.084 0.000 1.187 170 G CA 1.706 46.828 45.100 0.036 0.000 0.776 170 G HN 0.720 nan 8.290 nan 0.000 0.749 171 W N -1.622 119.586 121.300 -0.152 0.000 3.650 171 W HA 0.582 5.243 4.660 0.001 0.000 0.589 171 W C 1.880 178.284 176.519 -0.191 0.000 2.745 171 W CA 0.137 57.365 57.345 -0.194 0.000 1.166 171 W CB -0.813 28.549 29.460 -0.163 0.000 2.581 171 W HN -0.026 nan 8.180 nan 0.000 0.529 172 W N 0.899 122.353 121.300 0.258 0.000 3.278 172 W HA 0.368 5.028 4.660 0.000 0.000 0.308 172 W C 1.507 178.094 176.519 0.114 0.000 1.253 172 W CA 0.979 58.426 57.345 0.170 0.000 1.759 172 W CB -0.243 29.328 29.460 0.186 0.000 1.093 172 W HN 0.417 nan 8.180 nan 0.000 0.648 173 G N 1.315 110.278 108.800 0.273 0.000 2.611 173 G HA2 -0.463 3.497 3.960 0.000 0.000 0.301 173 G HA3 -0.463 3.497 3.960 0.000 0.000 0.301 173 G C 1.109 176.103 174.900 0.158 0.000 1.233 173 G CA 1.272 46.471 45.100 0.165 0.000 0.993 173 G HN 0.480 nan 8.290 nan 0.000 0.553 174 S N -0.757 115.030 115.700 0.145 0.000 2.631 174 S HA 0.225 4.695 4.470 0.000 0.000 0.217 174 S C 1.893 176.591 174.600 0.164 0.000 0.958 174 S CA 1.439 59.721 58.200 0.136 0.000 0.920 174 S CB 0.018 63.277 63.200 0.097 0.000 0.776 174 S HN 0.927 nan 8.310 nan 0.000 0.517 175 T N 1.746 116.439 114.554 0.230 0.000 2.929 175 T HA 0.055 4.405 4.350 0.000 0.000 0.271 175 T C 0.586 175.395 174.700 0.182 0.000 1.085 175 T CA 0.778 63.006 62.100 0.213 0.000 1.125 175 T CB -0.180 68.916 68.868 0.379 0.000 0.874 175 T HN 0.303 nan 8.240 nan 0.000 0.494 176 V N 2.327 122.371 119.914 0.217 0.000 2.435 176 V HA 0.388 4.509 4.120 0.000 0.000 0.290 176 V C -0.079 176.210 176.094 0.325 0.000 1.030 176 V CA -0.804 61.622 62.300 0.210 0.000 0.881 176 V CB 1.771 33.695 31.823 0.169 0.000 0.983 176 V HN 0.104 nan 8.190 nan 0.000 0.445 177 K N 1.822 122.359 120.400 0.227 0.000 2.303 177 K HA 0.473 4.793 4.320 0.000 0.000 0.233 177 K C 1.067 177.621 176.600 -0.076 0.000 1.046 177 K CA -0.362 55.997 56.287 0.120 0.000 0.895 177 K CB 1.228 33.759 32.500 0.051 0.000 1.220 177 K HN 0.707 nan 8.250 nan 0.000 0.470 178 T N -2.269 112.097 114.554 -0.314 0.000 3.148 178 T HA -0.080 4.271 4.350 0.000 0.000 0.253 178 T C 0.852 175.445 174.700 -0.179 0.000 1.134 178 T CA 0.508 62.371 62.100 -0.394 0.000 1.051 178 T CB -0.394 68.168 68.868 -0.509 0.000 0.959 178 T HN 0.502 nan 8.240 nan 0.000 0.525 179 N N 0.702 119.343 118.700 -0.098 0.000 2.383 179 N HA 0.168 4.908 4.740 0.000 0.000 0.192 179 N C 0.034 175.571 175.510 0.045 0.000 1.141 179 N CA -0.164 52.863 53.050 -0.038 0.000 0.851 179 N CB -0.400 38.078 38.487 -0.014 0.000 0.976 179 N HN 0.451 nan 8.380 nan 0.000 0.465 180 M N 0.087 119.706 119.600 0.031 0.000 2.716 180 M HA 0.502 4.982 4.480 0.000 0.000 0.307 180 M C -0.719 175.614 176.300 0.055 0.000 1.223 180 M CA -0.799 54.532 55.300 0.053 0.000 0.871 180 M CB 2.609 35.225 32.600 0.027 0.000 1.739 180 M HN -0.193 nan 8.290 nan 0.000 0.475 181 I N 0.614 121.236 120.570 0.087 0.000 2.433 181 I HA 0.368 4.539 4.170 0.000 0.000 0.292 181 I C -0.999 175.206 176.117 0.146 0.000 1.001 181 I CA -0.779 60.578 61.300 0.094 0.000 1.119 181 I CB 1.731 39.769 38.000 0.062 0.000 1.289 181 I HN 0.641 nan 8.210 nan 0.000 0.438 182 c N 5.361 124.027 118.600 0.110 0.000 2.330 182 c HA 0.839 5.409 4.570 0.000 0.000 0.344 182 c C 0.535 174.730 174.090 0.175 0.000 1.273 182 c CA -0.304 56.119 56.329 0.158 0.000 1.879 182 c CB 0.207 42.800 42.510 0.137 0.000 2.376 182 c HN 0.851 nan 8.230 nan 0.000 0.534 183 A N 2.919 125.912 122.820 0.289 0.000 2.486 183 A HA 0.934 5.254 4.320 0.000 0.000 0.300 183 A C 0.141 177.883 177.584 0.264 0.000 1.048 183 A CA 0.474 52.636 52.037 0.210 0.000 0.696 183 A CB 1.017 20.062 19.000 0.075 0.000 1.278 183 A HN 2.251 nan 8.150 nan 0.000 0.405 184 G N 0.858 109.777 108.800 0.198 0.000 2.601 184 G HA2 0.438 4.398 3.960 0.000 0.000 0.224 184 G HA3 0.438 4.398 3.960 0.000 0.000 0.224 184 G C 1.301 176.356 174.900 0.258 0.000 1.171 184 G CA 1.328 46.550 45.100 0.204 0.000 1.009 184 G HN 2.804 nan 8.290 nan 0.000 0.589 185 G N -0.487 108.461 108.800 0.247 0.000 2.175 185 G HA2 -0.053 3.907 3.960 0.000 0.000 0.244 185 G HA3 -0.053 3.907 3.960 0.000 0.000 0.244 185 G C 0.861 175.843 174.900 0.137 0.000 0.982 185 G CA 1.415 46.666 45.100 0.252 0.000 0.641 185 G HN 2.166 nan 8.290 nan 0.000 0.527 186 D N 0.166 120.666 120.400 0.168 0.000 2.348 186 D HA 0.368 5.008 4.640 0.000 0.000 0.211 186 D C 1.719 178.108 176.300 0.149 0.000 0.998 186 D CA 0.870 54.980 54.000 0.184 0.000 0.873 186 D CB -0.607 40.286 40.800 0.155 0.000 0.925 186 D HN 1.668 nan 8.370 nan 0.000 0.524 187 G N 0.955 109.813 108.800 0.097 0.000 2.248 187 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 187 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 187 G C 0.161 175.076 174.900 0.026 0.000 1.085 187 G CA -0.109 45.010 45.100 0.031 0.000 0.845 187 G HN 0.430 nan 8.290 nan 0.000 0.494 188 I N 0.880 121.493 120.570 0.071 0.000 2.919 188 I HA 0.224 4.394 4.170 0.000 0.000 0.303 188 I C 1.110 177.287 176.117 0.099 0.000 1.221 188 I CA 1.519 62.864 61.300 0.076 0.000 1.444 188 I CB 0.328 38.367 38.000 0.065 0.000 1.331 188 I HN 0.652 nan 8.210 nan 0.000 0.572 189 S N 3.230 118.989 115.700 0.098 0.000 2.625 189 S HA 0.534 5.004 4.470 0.000 0.000 0.271 189 S C -0.454 174.206 174.600 0.100 0.000 1.161 189 S CA -0.852 57.418 58.200 0.117 0.000 0.820 189 S CB 1.581 64.854 63.200 0.122 0.000 1.137 189 S HN 0.705 nan 8.310 nan 0.000 0.470 190 S N -0.071 115.686 115.700 0.094 0.000 2.617 190 S HA 0.744 5.214 4.470 0.000 0.000 0.259 190 S C 0.132 174.765 174.600 0.056 0.000 1.301 190 S CA -0.458 57.777 58.200 0.059 0.000 0.984 190 S CB 0.645 63.842 63.200 -0.005 0.000 0.954 190 S HN 1.354 nan 8.310 nan 0.000 0.572 191 C N 0.477 119.814 119.300 0.062 0.000 3.321 191 C HA 0.504 4.964 4.460 0.000 0.000 0.329 191 C C -1.207 173.839 174.990 0.094 0.000 1.394 191 C CA -0.914 58.150 59.018 0.077 0.000 1.291 191 C CB 0.547 28.335 27.740 0.080 0.000 1.606 191 C HN 1.080 nan 8.230 nan 0.000 0.463 192 N N 1.414 120.173 118.700 0.099 0.000 2.223 192 N HA 0.376 5.116 4.740 0.000 0.000 0.271 192 N C 0.975 176.580 175.510 0.159 0.000 1.315 192 N CA 2.056 55.178 53.050 0.120 0.000 0.835 192 N CB 0.217 38.768 38.487 0.107 0.000 1.066 192 N HN 1.328 nan 8.380 nan 0.000 0.486 193 G N 1.678 110.593 108.800 0.192 0.000 2.259 193 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 193 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 193 G C 0.576 175.673 174.900 0.328 0.000 1.001 193 G CA 0.023 45.301 45.100 0.296 0.000 0.627 193 G HN 0.570 nan 8.290 nan 0.000 0.501 194 D N 1.434 121.957 120.400 0.205 0.000 2.347 194 D HA 0.177 4.818 4.640 0.000 0.000 0.213 194 D C 1.319 177.698 176.300 0.133 0.000 0.985 194 D CA 0.813 54.913 54.000 0.166 0.000 0.879 194 D CB 0.079 40.937 40.800 0.098 0.000 0.919 194 D HN 0.416 nan 8.370 nan 0.000 0.526 195 S N -0.296 115.482 115.700 0.130 0.000 2.558 195 S HA 0.281 4.751 4.470 0.000 0.000 0.293 195 S C 1.654 176.259 174.600 0.009 0.000 1.292 195 S CA 0.590 58.853 58.200 0.104 0.000 1.063 195 S CB 0.989 64.341 63.200 0.254 0.000 0.831 195 S HN 0.456 nan 8.310 nan 0.000 0.499 196 G N 2.007 110.781 108.800 -0.044 0.000 2.267 196 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 196 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 196 G C 0.429 175.358 174.900 0.049 0.000 0.998 196 G CA 0.064 45.132 45.100 -0.053 0.000 0.620 196 G HN 1.150 nan 8.290 nan 0.000 0.529 197 G N 0.586 109.444 108.800 0.096 0.000 2.557 197 G HA2 0.678 4.638 3.960 0.000 0.000 0.292 197 G HA3 0.678 4.638 3.960 0.000 0.000 0.292 197 G C -2.302 172.689 174.900 0.152 0.000 1.237 197 G CA -0.539 44.637 45.100 0.126 0.000 0.978 197 G HN 0.299 nan 8.290 nan 0.000 0.498 198 P HA 0.176 nan 4.420 nan 0.000 0.280 198 P C -0.681 176.680 177.300 0.101 0.000 1.244 198 P CA -0.485 62.700 63.100 0.143 0.000 0.784 198 P CB 1.595 33.417 31.700 0.204 0.000 0.913 199 L N 4.905 126.163 121.223 0.059 0.000 2.295 199 L HA 0.264 4.605 4.340 0.000 0.000 0.288 199 L C -0.019 176.875 176.870 0.041 0.000 1.079 199 L CA 0.071 54.831 54.840 -0.134 0.000 0.830 199 L CB -0.698 40.989 42.059 -0.621 0.000 1.200 199 L HN 0.245 nan 8.230 nan 0.000 0.438 200 N N 4.811 123.575 118.700 0.107 0.000 2.426 200 N HA 0.423 5.163 4.740 0.000 0.000 0.275 200 N C -0.651 175.220 175.510 0.602 0.000 1.019 200 N CA -0.367 52.910 53.050 0.378 0.000 0.941 200 N CB 1.403 40.113 38.487 0.371 0.000 1.123 200 N HN 0.619 nan 8.380 nan 0.000 0.486 201 c N 0.560 119.548 118.600 0.646 0.000 4.337 201 c HA 0.814 5.384 4.570 0.000 0.000 0.261 201 c C 0.980 175.306 174.090 0.394 0.000 4.123 201 c CA -0.596 56.049 56.329 0.526 0.000 1.751 201 c CB 0.769 43.382 42.510 0.172 0.000 4.928 201 c HN 0.692 nan 8.230 nan 0.000 0.515 202 G N -0.784 108.013 108.800 -0.004 0.000 2.630 202 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 202 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 202 G C 0.586 175.496 174.900 0.018 0.000 1.285 202 G CA 0.328 45.462 45.100 0.058 0.000 0.958 202 G HN 1.080 nan 8.290 nan 0.000 0.479 203 A N 0.254 123.102 122.820 0.045 0.000 2.093 203 A HA -0.147 4.173 4.320 0.000 0.000 0.222 203 A C 1.726 179.302 177.584 -0.015 0.000 1.162 203 A CA 2.165 54.215 52.037 0.022 0.000 0.655 203 A CB -0.454 18.561 19.000 0.025 0.000 0.805 203 A HN 0.783 nan 8.150 nan 0.000 0.461 204 N N -2.271 116.412 118.700 -0.029 0.000 2.238 204 N HA 0.355 5.095 4.740 0.000 0.000 0.222 204 N C 0.883 176.357 175.510 -0.060 0.000 1.133 204 N CA 0.860 53.888 53.050 -0.036 0.000 0.854 204 N CB 0.044 38.517 38.487 -0.024 0.000 1.041 204 N HN 0.630 nan 8.380 nan 0.000 0.510 205 G N 0.132 108.870 108.800 -0.102 0.000 2.268 205 G HA2 -0.332 3.628 3.960 0.000 0.000 0.240 205 G HA3 -0.332 3.628 3.960 0.000 0.000 0.240 205 G C -0.134 174.616 174.900 -0.249 0.000 1.010 205 G CA 0.240 45.244 45.100 -0.160 0.000 0.618 205 G HN 0.753 nan 8.290 nan 0.000 0.516 206 Q N -0.205 119.496 119.800 -0.165 0.000 2.288 206 Q HA 0.491 4.831 4.340 0.000 0.000 0.254 206 Q C -0.375 175.517 176.000 -0.181 0.000 0.932 206 Q CA -0.959 54.768 55.803 -0.128 0.000 0.902 206 Q CB 0.765 29.487 28.738 -0.028 0.000 1.203 206 Q HN 0.422 nan 8.270 nan 0.000 0.415 207 W N 2.525 123.894 121.300 0.115 0.000 2.303 207 W HA 0.169 4.829 4.660 0.000 0.000 0.318 207 W C -0.007 176.503 176.519 -0.015 0.000 1.362 207 W CA -0.030 57.409 57.345 0.157 0.000 1.234 207 W CB 0.760 30.423 29.460 0.339 0.000 1.248 207 W HN 0.576 nan 8.180 nan 0.000 0.546 208 Q N 1.555 121.554 119.800 0.332 0.000 2.394 208 Q HA 0.474 4.814 4.340 0.000 0.000 0.273 208 Q C -1.025 175.077 176.000 0.169 0.000 1.089 208 Q CA -1.196 54.670 55.803 0.106 0.000 0.812 208 Q CB 2.525 31.279 28.738 0.026 0.000 1.353 208 Q HN 0.153 nan 8.270 nan 0.000 0.438 209 V N 3.073 122.948 119.914 -0.066 0.000 2.356 209 V HA 0.047 4.168 4.120 0.000 0.000 0.258 209 V C 0.609 176.681 176.094 -0.037 0.000 1.065 209 V CA 0.003 62.305 62.300 0.003 0.000 0.935 209 V CB -0.081 31.699 31.823 -0.071 0.000 1.061 209 V HN 0.827 nan 8.190 nan 0.000 0.484 210 H N 3.186 122.261 119.070 0.007 0.000 2.547 210 H HA 0.257 4.813 4.556 0.000 0.000 0.272 210 H C 1.096 176.414 175.328 -0.017 0.000 0.971 210 H CA 0.848 56.885 56.048 -0.018 0.000 1.245 210 H CB 1.398 31.133 29.762 -0.045 0.000 1.440 210 H HN 0.693 nan 8.280 nan 0.000 0.540 211 G N 0.339 109.191 108.800 0.086 0.000 2.619 211 G HA2 0.542 4.502 3.960 0.000 0.000 0.296 211 G HA3 0.542 4.502 3.960 0.000 0.000 0.296 211 G C -1.172 173.848 174.900 0.200 0.000 1.334 211 G CA -0.592 44.572 45.100 0.106 0.000 0.934 211 G HN 0.026 nan 8.290 nan 0.000 0.476 212 I N 0.918 121.645 120.570 0.262 0.000 2.406 212 I HA 0.244 4.414 4.170 0.000 0.000 0.290 212 I C 0.078 176.344 176.117 0.248 0.000 0.999 212 I CA -1.033 60.396 61.300 0.216 0.000 1.124 212 I CB 2.211 40.252 38.000 0.069 0.000 1.289 212 I HN 0.088 nan 8.210 nan 0.000 0.441 213 V N 5.418 125.449 119.914 0.195 0.000 2.493 213 V HA -0.030 4.090 4.120 0.000 0.000 0.292 213 V C 0.860 176.915 176.094 -0.066 0.000 1.016 213 V CA 0.726 62.960 62.300 -0.110 0.000 1.097 213 V CB 0.772 32.560 31.823 -0.059 0.000 0.947 213 V HN 0.985 nan 8.190 nan 0.000 0.479 214 S N 4.615 120.201 115.700 -0.190 0.000 3.142 214 S HA 0.423 4.893 4.470 0.000 0.000 0.223 214 S C 0.033 174.674 174.600 0.069 0.000 0.939 214 S CA 0.027 58.265 58.200 0.063 0.000 0.826 214 S CB 0.431 63.655 63.200 0.040 0.000 0.823 214 S HN 0.709 nan 8.310 nan 0.000 0.612 215 F N -0.701 119.124 119.950 -0.208 0.000 2.613 215 F HA 0.898 5.425 4.527 0.000 0.000 0.310 215 F C 0.259 175.975 175.800 -0.139 0.000 1.085 215 F CA -0.447 57.441 58.000 -0.185 0.000 0.945 215 F CB 1.052 39.938 39.000 -0.191 0.000 1.298 215 F HN 0.225 nan 8.300 nan 0.000 0.455 216 G N 0.523 109.440 108.800 0.195 0.000 2.851 216 G HA2 0.334 4.294 3.960 0.000 0.000 0.208 216 G HA3 0.334 4.294 3.960 0.000 0.000 0.208 216 G C 0.225 175.469 174.900 0.573 0.000 1.894 216 G CA 0.106 45.401 45.100 0.324 0.000 0.732 216 G HN 0.957 nan 8.290 nan 0.000 0.802 217 S N -0.413 115.309 115.700 0.037 0.000 2.520 217 S HA 0.224 4.694 4.470 0.000 0.000 0.219 217 S C 1.773 176.305 174.600 -0.112 0.000 1.028 217 S CA -0.104 58.082 58.200 -0.023 0.000 0.921 217 S CB 0.304 63.494 63.200 -0.017 0.000 0.844 217 S HN 0.096 nan 8.310 nan 0.000 0.495 218 L N 2.176 123.245 121.223 -0.257 0.000 2.456 218 L HA 0.335 4.675 4.340 0.000 0.000 0.224 218 L C 1.554 178.203 176.870 -0.369 0.000 1.148 218 L CA 1.308 55.861 54.840 -0.479 0.000 0.825 218 L CB -1.673 39.720 42.059 -1.110 0.000 0.937 218 L HN 0.706 nan 8.230 nan 0.000 0.450 219 G N -0.528 108.182 108.800 -0.150 0.000 2.295 219 G HA2 -0.145 3.815 3.960 0.000 0.000 0.155 219 G HA3 -0.145 3.815 3.960 0.000 0.000 0.155 219 G C -0.568 174.400 174.900 0.113 0.000 1.307 219 G CA -0.413 44.710 45.100 0.039 0.000 1.140 219 G HN 0.440 nan 8.290 nan 0.000 0.470 220 N N -0.428 118.376 118.700 0.174 0.000 1.792 220 N HA 0.121 4.861 4.740 0.000 0.000 0.321 220 N C -0.801 174.845 175.510 0.227 0.000 1.314 220 N CA 0.918 54.069 53.050 0.168 0.000 0.814 220 N CB -0.047 38.504 38.487 0.107 0.000 1.073 220 N HN 0.809 nan 8.380 nan 0.000 0.503 221 Y N 2.420 122.753 120.300 0.055 0.000 2.399 221 Y HA 0.231 4.781 4.550 0.000 0.000 0.327 221 Y C -1.179 174.734 175.900 0.022 0.000 1.111 221 Y CA -1.364 56.752 58.100 0.027 0.000 1.047 221 Y CB 0.856 39.311 38.460 -0.008 0.000 1.259 221 Y HN 0.575 nan 8.280 nan 0.000 0.434 222 Y N 6.010 126.033 120.300 -0.462 0.000 2.620 222 Y HA 0.133 4.683 4.550 0.000 0.000 0.330 222 Y C 0.669 176.390 175.900 -0.299 0.000 1.186 222 Y CA 0.895 58.774 58.100 -0.369 0.000 1.467 222 Y CB 0.155 38.304 38.460 -0.518 0.000 1.262 222 Y HN 0.851 nan 8.280 nan 0.000 0.550 223 H N 2.416 120.930 119.070 -0.927 0.000 3.179 223 H HA -0.184 4.372 4.556 0.000 0.000 0.250 223 H C -0.621 174.384 175.328 -0.539 0.000 1.142 223 H CA 1.029 56.353 56.048 -1.207 0.000 1.165 223 H CB -1.099 27.732 29.762 -1.551 0.000 1.253 223 H HN 0.451 nan 8.280 nan 0.000 0.325 224 K N 0.770 121.112 120.400 -0.096 0.000 2.432 224 K HA 0.317 4.637 4.320 0.000 0.000 0.226 224 K C -2.560 174.233 176.600 0.321 0.000 1.057 224 K CA -1.786 54.465 56.287 -0.061 0.000 1.034 224 K CB 1.223 33.661 32.500 -0.104 0.000 1.561 224 K HN 0.128 nan 8.250 nan 0.000 0.492 225 P HA 0.025 nan 4.420 nan 0.000 0.266 225 P C -0.216 177.375 177.300 0.485 0.000 1.195 225 P CA 0.063 63.461 63.100 0.495 0.000 0.768 225 P CB 0.518 32.523 31.700 0.509 0.000 0.838 226 S N 1.040 116.901 115.700 0.268 0.000 2.546 226 S HA 0.120 4.590 4.470 0.000 0.000 0.290 226 S C 0.321 174.818 174.600 -0.171 0.000 1.290 226 S CA -0.278 57.927 58.200 0.008 0.000 1.069 226 S CB -0.197 62.995 63.200 -0.013 0.000 0.846 226 S HN 0.167 nan 8.310 nan 0.000 0.495 227 V N 4.582 124.128 119.914 -0.613 0.000 2.547 227 V HA 0.564 4.684 4.120 0.000 0.000 0.299 227 V C -0.566 175.045 176.094 -0.805 0.000 1.040 227 V CA -0.597 61.255 62.300 -0.747 0.000 0.913 227 V CB 0.982 31.929 31.823 -1.461 0.000 0.992 227 V HN 0.719 nan 8.190 nan 0.000 0.449 228 F N 0.579 120.364 119.950 -0.274 0.000 2.532 228 F HA 0.464 4.991 4.527 0.000 0.000 0.321 228 F C 0.783 176.533 175.800 -0.084 0.000 1.089 228 F CA -0.675 57.248 58.000 -0.129 0.000 0.926 228 F CB 1.918 40.886 39.000 -0.054 0.000 1.168 228 F HN 0.372 nan 8.300 nan 0.000 0.459 229 T N 2.299 116.926 114.554 0.122 0.000 2.902 229 T HA 0.049 4.399 4.350 0.000 0.000 0.301 229 T C 0.288 175.084 174.700 0.159 0.000 1.012 229 T CA -0.185 61.980 62.100 0.108 0.000 1.151 229 T CB 0.135 69.010 68.868 0.012 0.000 0.946 229 T HN 0.462 nan 8.240 nan 0.000 0.542 230 R N 3.530 124.131 120.500 0.169 0.000 2.272 230 R HA 0.232 4.572 4.340 0.000 0.000 0.334 230 R C 0.916 177.320 176.300 0.173 0.000 1.117 230 R CA -0.293 55.888 56.100 0.135 0.000 0.966 230 R CB -0.082 30.257 30.300 0.064 0.000 1.049 230 R HN 0.533 nan 8.270 nan 0.000 0.477 231 V N 2.817 122.815 119.914 0.139 0.000 2.490 231 V HA -0.243 3.878 4.120 0.000 0.000 0.250 231 V C 2.078 178.231 176.094 0.100 0.000 1.061 231 V CA 2.193 64.587 62.300 0.156 0.000 1.064 231 V CB -0.286 31.577 31.823 0.065 0.000 0.670 231 V HN 0.909 nan 8.190 nan 0.000 0.461 232 S N 0.410 116.116 115.700 0.010 0.000 2.547 232 S HA -0.151 4.319 4.470 0.000 0.000 0.235 232 S C 1.570 176.119 174.600 -0.086 0.000 0.980 232 S CA 1.423 59.597 58.200 -0.042 0.000 0.941 232 S CB -0.763 62.402 63.200 -0.059 0.000 0.763 232 S HN 0.619 nan 8.310 nan 0.000 0.532 233 N N 0.177 118.792 118.700 -0.141 0.000 2.422 233 N HA 0.097 4.837 4.740 0.000 0.000 0.181 233 N C -0.026 175.092 175.510 -0.654 0.000 1.080 233 N CA 0.453 53.252 53.050 -0.418 0.000 0.893 233 N CB -0.070 38.087 38.487 -0.549 0.000 0.973 233 N HN 0.605 nan 8.380 nan 0.000 0.456 234 Y N -0.868 119.451 120.300 0.031 0.000 2.707 234 Y HA 0.341 4.891 4.550 0.000 0.000 0.249 234 Y C 1.139 177.146 175.900 0.178 0.000 1.166 234 Y CA -0.597 57.581 58.100 0.129 0.000 1.184 234 Y CB 0.366 38.914 38.460 0.146 0.000 1.240 234 Y HN -0.005 nan 8.280 nan 0.000 0.547 235 I N 0.340 121.004 120.570 0.156 0.000 2.208 235 I HA -0.273 3.897 4.170 0.000 0.000 0.245 235 I C 1.502 177.672 176.117 0.089 0.000 1.097 235 I CA 1.475 62.833 61.300 0.097 0.000 1.363 235 I CB -0.736 37.276 38.000 0.020 0.000 1.051 235 I HN 0.287 nan 8.210 nan 0.000 0.413 236 D N -0.462 119.993 120.400 0.093 0.000 2.097 236 D HA -0.247 4.393 4.640 0.000 0.000 0.195 236 D C 1.950 178.321 176.300 0.119 0.000 0.989 236 D CA 1.071 55.117 54.000 0.078 0.000 0.827 236 D CB -0.563 40.277 40.800 0.066 0.000 0.966 236 D HN 0.494 nan 8.370 nan 0.000 0.456 237 W N 1.642 122.979 121.300 0.062 0.000 2.358 237 W HA -0.117 4.543 4.660 0.000 0.000 0.303 237 W C 2.083 178.596 176.519 -0.011 0.000 1.208 237 W CA 1.164 58.550 57.345 0.068 0.000 1.274 237 W CB -0.357 29.249 29.460 0.243 0.000 1.138 237 W HN -0.137 nan 8.180 nan 0.000 0.515 238 I N 1.136 121.756 120.570 0.084 0.000 2.151 238 I HA -0.421 3.750 4.170 0.000 0.000 0.243 238 I C 2.167 178.063 176.117 -0.370 0.000 1.080 238 I CA 1.692 62.865 61.300 -0.210 0.000 1.339 238 I CB -0.780 37.239 38.000 0.030 0.000 1.039 238 I HN 0.091 nan 8.210 nan 0.000 0.409 239 N N 0.169 118.738 118.700 -0.219 0.000 2.270 239 N HA -0.087 4.653 4.740 0.000 0.000 0.181 239 N C 2.008 177.353 175.510 -0.276 0.000 1.016 239 N CA 1.116 54.029 53.050 -0.227 0.000 0.870 239 N CB -0.085 38.327 38.487 -0.125 0.000 0.979 239 N HN 0.241 nan 8.380 nan 0.000 0.431 240 S N 0.540 116.069 115.700 -0.286 0.000 2.368 240 S HA -0.040 4.430 4.470 0.000 0.000 0.224 240 S C 2.269 176.615 174.600 -0.422 0.000 1.029 240 S CA 0.605 58.627 58.200 -0.296 0.000 0.988 240 S CB -0.160 62.887 63.200 -0.255 0.000 0.838 240 S HN 0.064 nan 8.310 nan 0.000 0.462 241 V N 2.305 121.810 119.914 -0.682 0.000 2.332 241 V HA -0.184 3.936 4.120 0.000 0.000 0.248 241 V C 2.043 177.662 176.094 -0.792 0.000 1.055 241 V CA 1.571 63.401 62.300 -0.783 0.000 1.038 241 V CB -0.702 30.428 31.823 -1.156 0.000 0.651 241 V HN 0.464 nan 8.190 nan 0.000 0.450 242 I N 0.493 120.536 120.570 -0.878 0.000 2.226 242 I HA -0.226 3.945 4.170 0.000 0.000 0.245 242 I C 2.631 178.564 176.117 -0.306 0.000 1.100 242 I CA 1.509 62.340 61.300 -0.782 0.000 1.374 242 I CB -0.604 36.981 38.000 -0.693 0.000 1.057 242 I HN 0.294 nan 8.210 nan 0.000 0.413 243 A N 0.735 123.408 122.820 -0.246 0.000 1.969 243 A HA -0.167 4.153 4.320 0.000 0.000 0.218 243 A C 1.771 179.301 177.584 -0.090 0.000 1.169 243 A CA 1.822 53.784 52.037 -0.125 0.000 0.635 243 A CB -0.696 18.238 19.000 -0.111 0.000 0.810 243 A HN 0.470 nan 8.150 nan 0.000 0.445 244 N N -0.237 118.382 118.700 -0.136 0.000 2.270 244 N HA 0.118 4.858 4.740 0.000 0.000 0.198 244 N C -0.222 175.274 175.510 -0.025 0.000 1.117 244 N CA -0.038 52.964 53.050 -0.080 0.000 0.845 244 N CB 0.294 38.719 38.487 -0.102 0.000 0.980 244 N HN 0.457 nan 8.380 nan 0.000 0.486 245 N N 0.000 118.718 118.700 0.029 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.154 53.050 0.173 0.000 0.885 245 N CB 0.000 38.673 38.487 0.310 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667