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 1yk3_1_A DATA FIRST_RESID 10 DATA SEQUENCE ADDALVRLAR ERFDLPDQVR RLARPPVPSL EPPYGLRVAQ LTDAEMLAEW DATA SEQUENCE MNRPHLAAAW EYDWPASRWR QHLNAQLEGT YSLPLIGSWH GTDGGYLELY DATA SEQUENCE WAAKDLISHY YDADPYDLGL HAAIADLSKV NRGFGPLLLP RIVASVFANE DATA SEQUENCE PRCRRIMFDP DHRNTATRRL CEWAGCKFLG EHDTTNRRMA LYALEAPT 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.576 177.584 -0.013 0.000 1.274 10 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 10 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 11 D N 0.981 121.375 120.400 -0.009 0.000 2.483 11 D HA 0.112 4.757 4.640 0.009 0.000 0.261 11 D C -0.245 176.050 176.300 -0.007 0.000 1.318 11 D CA 0.751 54.747 54.000 -0.007 0.000 1.201 11 D CB -0.365 40.432 40.800 -0.004 0.000 1.127 11 D HN 0.299 nan 8.370 nan 0.000 0.519 12 D N 0.394 120.788 120.400 -0.010 0.000 2.980 12 D HA -0.178 4.467 4.640 0.009 0.000 0.218 12 D C -0.024 176.268 176.300 -0.013 0.000 1.225 12 D CA 0.805 54.798 54.000 -0.012 0.000 0.804 12 D CB -0.541 40.258 40.800 -0.002 0.000 0.906 12 D HN 0.655 nan 8.370 nan 0.000 0.396 13 A N 1.538 124.346 122.820 -0.020 0.000 2.448 13 A HA 0.379 4.704 4.320 0.009 0.000 0.239 13 A C 0.234 177.806 177.584 -0.020 0.000 1.080 13 A CA -0.433 51.592 52.037 -0.020 0.000 0.779 13 A CB 0.490 19.474 19.000 -0.026 0.000 1.026 13 A HN 0.540 nan 8.150 nan 0.000 0.499 14 L N 2.843 124.059 121.223 -0.012 0.000 2.433 14 L HA 0.367 4.713 4.340 0.009 0.000 0.275 14 L C 0.397 177.260 176.870 -0.012 0.000 1.128 14 L CA 0.425 55.263 54.840 -0.004 0.000 0.875 14 L CB 0.211 42.274 42.059 0.007 0.000 1.171 14 L HN 0.666 nan 8.230 nan 0.000 0.463 15 V N 3.657 123.559 119.914 -0.019 0.000 2.997 15 V HA 0.581 4.706 4.120 0.009 0.000 0.311 15 V C 0.150 176.251 176.094 0.011 0.000 1.066 15 V CA -0.944 61.337 62.300 -0.033 0.000 1.039 15 V CB 1.312 33.082 31.823 -0.089 0.000 1.081 15 V HN 0.873 nan 8.190 nan 0.000 0.467 16 R N 2.197 122.706 120.500 0.015 0.000 2.294 16 R HA 0.571 4.916 4.340 0.009 0.000 0.319 16 R C -0.783 175.567 176.300 0.084 0.000 0.984 16 R CA -0.683 55.463 56.100 0.076 0.000 0.861 16 R CB 0.937 31.282 30.300 0.075 0.000 1.104 16 R HN 0.893 nan 8.270 nan 0.000 0.451 17 L N 4.936 126.240 121.223 0.135 0.000 2.418 17 L HA 0.111 4.457 4.340 0.009 0.000 0.274 17 L C 1.566 178.515 176.870 0.131 0.000 1.135 17 L CA -0.139 54.801 54.840 0.167 0.000 0.870 17 L CB 1.220 43.436 42.059 0.261 0.000 1.154 17 L HN 0.919 nan 8.230 nan 0.000 0.462 18 A N 4.514 127.412 122.820 0.130 0.000 1.927 18 A HA -0.206 4.119 4.320 0.009 0.000 0.220 18 A C 2.182 179.828 177.584 0.104 0.000 1.185 18 A CA 1.650 53.755 52.037 0.114 0.000 0.639 18 A CB -0.343 18.735 19.000 0.130 0.000 0.820 18 A HN 0.827 nan 8.150 nan 0.000 0.451 19 R N -0.279 120.301 120.500 0.133 0.000 2.299 19 R HA 0.090 4.436 4.340 0.009 0.000 0.197 19 R C 0.526 176.767 176.300 -0.098 0.000 0.971 19 R CA 0.221 56.377 56.100 0.093 0.000 1.030 19 R CB -0.006 30.396 30.300 0.171 0.000 0.932 19 R HN 0.704 nan 8.270 nan 0.000 0.477 20 E N 2.037 122.065 120.200 -0.288 0.000 2.344 20 E HA 0.005 4.361 4.350 0.009 0.000 0.270 20 E C -0.508 175.692 176.600 -0.667 0.000 1.021 20 E CA -0.159 55.740 56.400 -0.835 0.000 0.887 20 E CB 0.674 29.822 29.700 -0.919 0.000 0.997 20 E HN -0.005 nan 8.360 nan 0.000 0.429 21 R N 4.038 124.119 120.500 -0.698 0.000 2.407 21 R HA 0.236 4.581 4.340 0.009 0.000 0.303 21 R C -0.424 175.515 176.300 -0.603 0.000 0.981 21 R CA -0.348 55.486 56.100 -0.442 0.000 0.905 21 R CB 0.523 30.656 30.300 -0.278 0.000 1.099 21 R HN 0.602 nan 8.270 nan 0.000 0.459 22 F N 0.686 120.588 119.950 -0.080 0.000 2.724 22 F HA 0.077 4.610 4.527 0.009 0.000 0.306 22 F C 0.603 176.370 175.800 -0.056 0.000 1.100 22 F CA -0.350 57.610 58.000 -0.068 0.000 1.255 22 F CB 0.505 39.475 39.000 -0.051 0.000 1.072 22 F HN 0.508 nan 8.300 nan 0.000 0.589 23 D N 2.387 122.841 120.400 0.089 0.000 2.713 23 D HA 0.113 4.759 4.640 0.009 0.000 0.229 23 D C -0.174 176.114 176.300 -0.022 0.000 1.136 23 D CA 0.329 54.354 54.000 0.041 0.000 1.010 23 D CB -0.345 40.479 40.800 0.041 0.000 1.084 23 D HN 0.211 nan 8.370 nan 0.000 0.495 24 L N 0.377 121.585 121.223 -0.025 0.000 2.334 24 L HA 0.476 4.822 4.340 0.009 0.000 0.275 24 L C -2.073 174.757 176.870 -0.067 0.000 1.036 24 L CA -2.145 52.653 54.840 -0.071 0.000 0.807 24 L CB 0.917 42.924 42.059 -0.086 0.000 1.231 24 L HN -0.102 nan 8.230 nan 0.000 0.438 25 P HA 0.110 nan 4.420 nan 0.000 0.274 25 P C -0.133 177.114 177.300 -0.087 0.000 1.246 25 P CA -0.433 62.617 63.100 -0.083 0.000 0.795 25 P CB 0.677 32.319 31.700 -0.097 0.000 1.006 26 D N 0.228 120.586 120.400 -0.071 0.000 2.123 26 D HA -0.199 4.447 4.640 0.009 0.000 0.196 26 D C 1.685 177.927 176.300 -0.096 0.000 0.992 26 D CA 1.450 55.409 54.000 -0.068 0.000 0.833 26 D CB -0.270 40.501 40.800 -0.049 0.000 0.954 26 D HN 0.562 nan 8.370 nan 0.000 0.455 27 Q N 0.667 120.402 119.800 -0.108 0.000 2.096 27 Q HA -0.143 4.203 4.340 0.009 0.000 0.204 27 Q C 2.065 177.918 176.000 -0.245 0.000 0.982 27 Q CA 1.411 57.127 55.803 -0.144 0.000 0.850 27 Q CB 0.092 28.754 28.738 -0.126 0.000 0.901 27 Q HN 0.088 nan 8.270 nan 0.000 0.422 28 V N 0.713 120.474 119.914 -0.255 0.000 2.283 28 V HA -0.213 3.912 4.120 0.009 0.000 0.243 28 V C 2.505 178.425 176.094 -0.291 0.000 1.039 28 V CA 2.056 64.154 62.300 -0.338 0.000 1.016 28 V CB -0.749 30.915 31.823 -0.265 0.000 0.650 28 V HN 0.419 nan 8.190 nan 0.000 0.449 29 R N 0.173 120.566 120.500 -0.178 0.000 2.139 29 R HA -0.234 4.111 4.340 0.009 0.000 0.243 29 R C 2.314 178.542 176.300 -0.119 0.000 1.145 29 R CA 1.819 57.849 56.100 -0.116 0.000 0.976 29 R CB -0.200 30.065 30.300 -0.058 0.000 0.866 29 R HN 0.287 nan 8.270 nan 0.000 0.449 30 R N 0.311 120.728 120.500 -0.140 0.000 2.316 30 R HA 0.101 4.446 4.340 0.009 0.000 0.202 30 R C 0.037 176.248 176.300 -0.149 0.000 1.029 30 R CA 0.270 56.303 56.100 -0.113 0.000 1.018 30 R CB -0.109 30.135 30.300 -0.094 0.000 0.888 30 R HN 0.149 nan 8.270 nan 0.000 0.471 31 L N 1.074 122.127 121.223 -0.282 0.000 2.455 31 L HA 0.150 4.495 4.340 0.009 0.000 0.272 31 L C 0.651 177.434 176.870 -0.145 0.000 1.174 31 L CA -0.411 54.197 54.840 -0.387 0.000 0.869 31 L CB 0.745 42.204 42.059 -1.000 0.000 1.130 31 L HN 0.176 nan 8.230 nan 0.000 0.474 32 A N 4.985 127.815 122.820 0.017 0.000 2.280 32 A HA 0.344 4.669 4.320 0.009 0.000 0.268 32 A C 0.356 178.149 177.584 0.349 0.000 1.111 32 A CA -0.441 51.683 52.037 0.145 0.000 0.814 32 A CB 0.279 19.363 19.000 0.140 0.000 1.093 32 A HN 0.811 nan 8.150 nan 0.000 0.498 33 R N -0.067 120.611 120.500 0.296 0.000 2.640 33 R HA 0.157 4.502 4.340 0.009 0.000 0.270 33 R C -2.374 174.105 176.300 0.299 0.000 1.024 33 R CA -0.960 55.331 56.100 0.320 0.000 1.085 33 R CB -0.076 30.323 30.300 0.165 0.000 0.963 33 R HN 0.398 nan 8.270 nan 0.000 0.426 34 P HA 0.028 nan 4.420 nan 0.000 0.265 34 P C -2.397 174.842 177.300 -0.103 0.000 1.193 34 P CA -0.671 62.269 63.100 -0.267 0.000 0.765 34 P CB 0.215 31.502 31.700 -0.688 0.000 0.823 35 P HA -0.036 nan 4.420 nan 0.000 0.267 35 P C -0.582 176.684 177.300 -0.057 0.000 1.200 35 P CA 0.216 63.305 63.100 -0.018 0.000 0.772 35 P CB 0.317 32.021 31.700 0.007 0.000 0.855 36 V N 5.916 125.815 119.914 -0.025 0.000 2.455 36 V HA 0.158 4.284 4.120 0.009 0.000 0.273 36 V C -1.698 174.380 176.094 -0.026 0.000 1.045 36 V CA -1.118 61.164 62.300 -0.029 0.000 0.976 36 V CB 0.263 32.082 31.823 -0.006 0.000 0.993 36 V HN 0.599 nan 8.190 nan 0.000 0.475 37 P HA 0.371 nan 4.420 nan 0.000 0.275 37 P C -0.661 176.637 177.300 -0.004 0.000 1.266 37 P CA -0.383 62.698 63.100 -0.032 0.000 0.793 37 P CB 0.626 32.291 31.700 -0.058 0.000 1.074 38 S N -0.767 114.938 115.700 0.007 0.000 2.548 38 S HA 0.732 5.207 4.470 0.009 0.000 0.286 38 S C -1.147 173.477 174.600 0.039 0.000 1.098 38 S CA -0.847 57.370 58.200 0.027 0.000 0.930 38 S CB 0.695 63.913 63.200 0.030 0.000 1.070 38 S HN 0.220 nan 8.310 nan 0.000 0.480 39 L N 1.860 123.122 121.223 0.065 0.000 2.386 39 L HA 0.553 4.899 4.340 0.009 0.000 0.271 39 L C -0.160 176.780 176.870 0.116 0.000 0.993 39 L CA -0.851 54.046 54.840 0.096 0.000 0.819 39 L CB 1.908 44.050 42.059 0.138 0.000 1.294 39 L HN 0.682 nan 8.230 nan 0.000 0.414 40 E N 2.678 122.949 120.200 0.117 0.000 2.390 40 E HA 0.239 4.594 4.350 0.009 0.000 0.261 40 E C -2.277 174.389 176.600 0.111 0.000 1.076 40 E CA -1.677 54.782 56.400 0.098 0.000 0.905 40 E CB 0.478 30.226 29.700 0.081 0.000 0.984 40 E HN 0.250 nan 8.360 nan 0.000 0.427 41 P HA 0.017 nan 4.420 nan 0.000 0.269 41 P C -1.664 175.601 177.300 -0.059 0.000 1.215 41 P CA -0.692 62.408 63.100 -0.001 0.000 0.780 41 P CB 0.041 31.743 31.700 0.004 0.000 0.898 42 P HA -0.042 nan 4.420 nan 0.000 0.242 42 P C -0.635 176.442 177.300 -0.371 0.000 1.197 42 P CA 0.841 63.753 63.100 -0.314 0.000 0.765 42 P CB 0.059 31.529 31.700 -0.382 0.000 0.936 43 Y N 0.616 120.951 120.300 0.059 0.000 2.334 43 Y HA 0.625 5.180 4.550 0.009 0.000 0.328 43 Y C 1.285 177.237 175.900 0.087 0.000 1.130 43 Y CA -0.441 57.727 58.100 0.112 0.000 1.163 43 Y CB 1.466 39.990 38.460 0.108 0.000 1.207 43 Y HN -0.118 nan 8.280 nan 0.000 0.471 44 G N 2.530 111.492 108.800 0.269 0.000 2.612 44 G HA2 0.728 4.693 3.960 0.009 0.000 0.298 44 G HA3 0.728 4.693 3.960 0.009 0.000 0.298 44 G C -1.994 172.990 174.900 0.140 0.000 1.336 44 G CA -0.864 44.328 45.100 0.154 0.000 0.953 44 G HN 0.527 nan 8.290 nan 0.000 0.482 45 L N 0.813 122.092 121.223 0.093 0.000 2.408 45 L HA 0.752 5.097 4.340 0.009 0.000 0.268 45 L C -0.075 176.821 176.870 0.044 0.000 0.986 45 L CA -0.995 53.887 54.840 0.070 0.000 0.820 45 L CB 2.587 44.678 42.059 0.054 0.000 1.303 45 L HN 0.862 nan 8.230 nan 0.000 0.411 46 R N 1.647 122.169 120.500 0.035 0.000 2.774 46 R HA 0.697 5.043 4.340 0.009 0.000 0.272 46 R C -1.503 174.809 176.300 0.020 0.000 1.000 46 R CA -0.907 55.207 56.100 0.024 0.000 0.906 46 R CB 1.600 31.913 30.300 0.021 0.000 1.227 46 R HN 0.197 nan 8.270 nan 0.000 0.468 47 V N 1.814 121.738 119.914 0.018 0.000 2.655 47 V HA 0.265 4.391 4.120 0.009 0.000 0.300 47 V C 1.021 177.134 176.094 0.033 0.000 1.044 47 V CA 0.238 62.550 62.300 0.021 0.000 1.095 47 V CB 0.778 32.615 31.823 0.022 0.000 0.952 47 V HN 0.924 nan 8.190 nan 0.000 0.485 48 A N 5.276 128.128 122.820 0.054 0.000 2.406 48 A HA 0.490 4.815 4.320 0.009 0.000 0.243 48 A C 0.048 177.665 177.584 0.055 0.000 1.082 48 A CA -0.262 51.819 52.037 0.073 0.000 0.786 48 A CB 0.312 19.413 19.000 0.167 0.000 1.029 48 A HN 0.782 nan 8.150 nan 0.000 0.495 49 Q N 0.205 120.025 119.800 0.034 0.000 2.387 49 Q HA 0.386 4.731 4.340 0.009 0.000 0.273 49 Q C 0.880 176.897 176.000 0.029 0.000 1.089 49 Q CA -0.696 55.122 55.803 0.025 0.000 0.824 49 Q CB 1.657 30.398 28.738 0.003 0.000 1.367 49 Q HN 0.710 nan 8.270 nan 0.000 0.443 50 L N 0.432 121.676 121.223 0.035 0.000 2.189 50 L HA -0.218 4.128 4.340 0.009 0.000 0.214 50 L C 1.963 178.843 176.870 0.016 0.000 1.097 50 L CA 1.920 56.785 54.840 0.042 0.000 0.764 50 L CB -0.647 41.434 42.059 0.037 0.000 0.900 50 L HN 0.732 nan 8.230 nan 0.000 0.436 51 T N -5.143 109.408 114.554 -0.006 0.000 3.072 51 T HA -0.096 4.260 4.350 0.009 0.000 0.266 51 T C 1.245 175.901 174.700 -0.073 0.000 1.127 51 T CA 0.595 62.677 62.100 -0.031 0.000 1.107 51 T CB -0.225 68.626 68.868 -0.029 0.000 0.910 51 T HN 0.249 nan 8.240 nan 0.000 0.513 52 D N 1.313 121.661 120.400 -0.087 0.000 2.355 52 D HA 0.240 4.886 4.640 0.009 0.000 0.218 52 D C 2.246 178.398 176.300 -0.246 0.000 1.004 52 D CA 0.657 54.545 54.000 -0.187 0.000 0.880 52 D CB -0.098 40.597 40.800 -0.175 0.000 0.911 52 D HN 0.539 nan 8.370 nan 0.000 0.528 53 A N 1.506 124.258 122.820 -0.114 0.000 1.884 53 A HA -0.278 4.047 4.320 0.009 0.000 0.219 53 A C 2.074 179.557 177.584 -0.168 0.000 1.197 53 A CA 1.681 53.681 52.037 -0.061 0.000 0.637 53 A CB -0.408 18.630 19.000 0.063 0.000 0.827 53 A HN 0.077 nan 8.150 nan 0.000 0.450 54 E N -0.807 119.304 120.200 -0.149 0.000 2.058 54 E HA -0.196 4.159 4.350 0.009 0.000 0.194 54 E C 2.047 178.476 176.600 -0.285 0.000 0.997 54 E CA 1.512 57.819 56.400 -0.156 0.000 0.801 54 E CB -0.455 29.182 29.700 -0.105 0.000 0.746 54 E HN 0.729 nan 8.360 nan 0.000 0.450 55 M N -0.025 119.333 119.600 -0.404 0.000 2.086 55 M HA -0.146 4.339 4.480 0.009 0.000 0.261 55 M C 1.838 177.510 176.300 -1.047 0.000 1.067 55 M CA 1.460 56.372 55.300 -0.646 0.000 1.116 55 M CB -0.022 32.140 32.600 -0.730 0.000 1.348 55 M HN 0.121 nan 8.290 nan 0.000 0.407 56 L N 0.084 120.661 121.223 -1.076 0.000 2.017 56 L HA -0.158 4.188 4.340 0.009 0.000 0.208 56 L C 2.802 178.943 176.870 -1.216 0.000 1.073 56 L CA 1.225 55.262 54.840 -1.339 0.000 0.745 56 L CB -1.098 40.029 42.059 -1.553 0.000 0.894 56 L HN 0.414 nan 8.230 nan 0.000 0.432 57 A N 0.020 122.286 122.820 -0.925 0.000 1.940 57 A HA -0.292 4.033 4.320 0.009 0.000 0.219 57 A C 2.265 179.709 177.584 -0.232 0.000 1.176 57 A CA 2.121 53.875 52.037 -0.472 0.000 0.631 57 A CB -0.568 18.400 19.000 -0.053 0.000 0.814 57 A HN 0.540 nan 8.150 nan 0.000 0.446 58 E N -1.408 118.664 120.200 -0.213 0.000 2.047 58 E HA -0.218 4.137 4.350 0.009 0.000 0.191 58 E C 1.780 178.426 176.600 0.077 0.000 0.987 58 E CA 1.299 57.676 56.400 -0.039 0.000 0.799 58 E CB -0.266 29.430 29.700 -0.006 0.000 0.752 58 E HN 0.709 nan 8.360 nan 0.000 0.449 59 W N 0.349 121.493 121.300 -0.261 0.000 2.333 59 W HA -0.116 4.549 4.660 0.009 0.000 0.316 59 W C 2.260 178.635 176.519 -0.239 0.000 1.215 59 W CA 0.681 57.881 57.345 -0.241 0.000 1.278 59 W CB -1.142 28.111 29.460 -0.345 0.000 1.154 59 W HN 0.247 nan 8.180 nan 0.000 0.486 60 M N 0.476 120.011 119.600 -0.109 0.000 2.549 60 M HA -0.087 4.398 4.480 0.009 0.000 0.260 60 M C 1.116 177.422 176.300 0.011 0.000 1.076 60 M CA 1.165 56.402 55.300 -0.104 0.000 1.090 60 M CB -0.723 31.834 32.600 -0.071 0.000 1.418 60 M HN -0.121 nan 8.290 nan 0.000 0.486 61 N N -0.059 118.659 118.700 0.029 0.000 2.322 61 N HA 0.074 4.819 4.740 0.009 0.000 0.194 61 N C -0.255 175.296 175.510 0.068 0.000 1.126 61 N CA 0.125 53.209 53.050 0.056 0.000 0.845 61 N CB 0.350 38.871 38.487 0.058 0.000 0.976 61 N HN 0.369 nan 8.380 nan 0.000 0.475 62 R N 0.780 121.335 120.500 0.091 0.000 2.531 62 R HA 0.178 4.523 4.340 0.009 0.000 0.273 62 R C -1.411 174.991 176.300 0.170 0.000 1.070 62 R CA -1.518 54.655 56.100 0.121 0.000 1.112 62 R CB 0.338 30.741 30.300 0.171 0.000 1.049 62 R HN -0.102 nan 8.270 nan 0.000 0.508 63 P HA -0.305 nan 4.420 nan 0.000 0.212 63 P C 0.949 178.360 177.300 0.184 0.000 1.128 63 P CA 1.881 65.035 63.100 0.090 0.000 0.961 63 P CB -0.181 31.517 31.700 -0.003 0.000 0.782 64 H N -1.755 117.319 119.070 0.006 0.000 2.387 64 H HA -0.034 4.527 4.556 0.009 0.000 0.299 64 H C 1.817 177.177 175.328 0.054 0.000 1.099 64 H CA 0.804 56.865 56.048 0.021 0.000 1.315 64 H CB -1.009 28.759 29.762 0.010 0.000 1.380 64 H HN 0.130 nan 8.280 nan 0.000 0.513 65 L N 0.443 121.681 121.223 0.025 0.000 2.249 65 L HA 0.152 4.498 4.340 0.009 0.000 0.207 65 L C 2.971 179.889 176.870 0.080 0.000 1.090 65 L CA 0.463 55.267 54.840 -0.060 0.000 0.802 65 L CB -0.293 41.619 42.059 -0.245 0.000 0.947 65 L HN 0.426 nan 8.230 nan 0.000 0.453 66 A N 0.420 123.291 122.820 0.085 0.000 1.972 66 A HA -0.096 4.230 4.320 0.009 0.000 0.219 66 A C 2.445 180.070 177.584 0.068 0.000 1.169 66 A CA 1.718 53.798 52.037 0.073 0.000 0.635 66 A CB -0.396 18.645 19.000 0.068 0.000 0.810 66 A HN 0.381 nan 8.150 nan 0.000 0.446 67 A N -0.814 122.049 122.820 0.072 0.000 1.975 67 A HA 0.434 4.760 4.320 0.009 0.000 0.215 67 A C 2.314 179.916 177.584 0.029 0.000 1.170 67 A CA 1.409 53.474 52.037 0.046 0.000 0.656 67 A CB -0.552 18.474 19.000 0.044 0.000 0.821 67 A HN 0.881 nan 8.150 nan 0.000 0.449 68 A N -2.187 120.672 122.820 0.065 0.000 1.984 68 A HA 0.129 4.455 4.320 0.009 0.000 0.214 68 A C 1.723 179.275 177.584 -0.054 0.000 1.173 68 A CA 0.860 52.913 52.037 0.027 0.000 0.673 68 A CB -0.473 18.581 19.000 0.091 0.000 0.830 68 A HN 0.654 nan 8.150 nan 0.000 0.453 69 W N -0.892 120.295 121.300 -0.188 0.000 2.808 69 W HA 0.270 4.936 4.660 0.010 0.000 0.266 69 W C 0.526 176.781 176.519 -0.441 0.000 1.247 69 W CA 0.521 57.652 57.345 -0.357 0.000 1.440 69 W CB 0.252 29.544 29.460 -0.280 0.000 1.040 69 W HN 0.435 nan 8.180 nan 0.000 0.606 70 E N -1.469 118.726 120.200 -0.008 0.000 3.065 70 E HA -0.296 4.059 4.350 0.009 0.000 0.277 70 E C -0.208 176.405 176.600 0.022 0.000 1.008 70 E CA 0.661 57.061 56.400 0.000 0.000 0.864 70 E CB -1.986 27.714 29.700 0.000 0.000 1.439 70 E HN 0.485 nan 8.360 nan 0.000 0.445 71 Y N 0.835 120.924 120.300 -0.350 0.000 2.839 71 Y HA 0.072 4.627 4.550 0.009 0.000 0.361 71 Y C 0.490 175.849 175.900 -0.901 0.000 1.008 71 Y CA -0.813 56.599 58.100 -1.146 0.000 1.534 71 Y CB 0.168 37.952 38.460 -1.127 0.000 1.395 71 Y HN 0.067 nan 8.280 nan 0.000 0.534 72 D N -0.506 119.689 120.400 -0.342 0.000 2.558 72 D HA 0.008 4.653 4.640 0.009 0.000 0.221 72 D C -0.314 176.015 176.300 0.047 0.000 1.143 72 D CA -0.076 53.891 54.000 -0.055 0.000 1.010 72 D CB -0.336 40.482 40.800 0.029 0.000 1.068 72 D HN 0.143 nan 8.370 nan 0.000 0.511 73 W N 0.529 121.963 121.300 0.223 0.000 2.758 73 W HA 0.452 5.117 4.660 0.009 0.000 0.355 73 W C -2.351 174.283 176.519 0.191 0.000 1.223 73 W CA -2.474 54.942 57.345 0.118 0.000 1.182 73 W CB -0.649 28.781 29.460 -0.050 0.000 1.464 73 W HN -0.013 nan 8.180 nan 0.000 0.630 74 P HA 0.211 nan 4.420 nan 0.000 0.276 74 P C 0.552 178.016 177.300 0.272 0.000 1.244 74 P CA 0.155 63.399 63.100 0.239 0.000 0.801 74 P CB 0.797 32.582 31.700 0.143 0.000 1.006 75 A N 2.034 124.962 122.820 0.180 0.000 1.915 75 A HA -0.280 4.045 4.320 0.009 0.000 0.220 75 A C 2.220 179.906 177.584 0.170 0.000 1.198 75 A CA 2.950 55.082 52.037 0.158 0.000 0.647 75 A CB -2.061 16.975 19.000 0.060 0.000 0.825 75 A HN 0.653 nan 8.150 nan 0.000 0.456 76 S N -0.217 115.547 115.700 0.106 0.000 2.380 76 S HA -0.306 4.169 4.470 0.009 0.000 0.229 76 S C 1.984 176.612 174.600 0.047 0.000 1.043 76 S CA 1.816 60.053 58.200 0.061 0.000 1.038 76 S CB -0.428 62.788 63.200 0.027 0.000 0.872 76 S HN 0.573 nan 8.310 nan 0.000 0.456 77 R N 0.496 121.023 120.500 0.045 0.000 2.062 77 R HA 0.085 4.430 4.340 0.009 0.000 0.229 77 R C 1.867 178.156 176.300 -0.019 0.000 1.128 77 R CA 1.515 57.546 56.100 -0.116 0.000 0.960 77 R CB -1.368 28.766 30.300 -0.276 0.000 0.855 77 R HN 0.583 nan 8.270 nan 0.000 0.432 78 W N 0.782 122.194 121.300 0.188 0.000 2.364 78 W HA -0.092 4.573 4.660 0.009 0.000 0.281 78 W C 2.417 179.024 176.519 0.147 0.000 1.219 78 W CA 1.750 59.255 57.345 0.266 0.000 1.220 78 W CB -0.088 29.462 29.460 0.150 0.000 1.127 78 W HN 0.152 nan 8.180 nan 0.000 0.556 79 R N -0.058 120.609 120.500 0.278 0.000 2.075 79 R HA -0.187 4.158 4.340 0.009 0.000 0.232 79 R C 2.196 178.562 176.300 0.109 0.000 1.126 79 R CA 1.791 57.989 56.100 0.164 0.000 0.963 79 R CB -0.335 30.023 30.300 0.096 0.000 0.858 79 R HN 0.286 nan 8.270 nan 0.000 0.435 80 Q N -1.185 118.642 119.800 0.045 0.000 2.079 80 Q HA -0.213 4.133 4.340 0.009 0.000 0.200 80 Q C 2.065 178.076 176.000 0.018 0.000 0.974 80 Q CA 1.375 57.171 55.803 -0.011 0.000 0.840 80 Q CB -0.267 28.408 28.738 -0.105 0.000 0.898 80 Q HN 0.565 nan 8.270 nan 0.000 0.430 81 H N 0.952 119.958 119.070 -0.108 0.000 2.321 81 H HA -0.107 4.454 4.556 0.009 0.000 0.300 81 H C 2.089 177.473 175.328 0.093 0.000 1.087 81 H CA 1.232 57.237 56.048 -0.073 0.000 1.319 81 H CB 0.095 29.763 29.762 -0.157 0.000 1.379 81 H HN 0.182 nan 8.280 nan 0.000 0.501 82 L N 0.627 121.952 121.223 0.170 0.000 2.017 82 L HA -0.217 4.128 4.340 0.009 0.000 0.208 82 L C 2.742 179.656 176.870 0.073 0.000 1.073 82 L CA 1.345 56.276 54.840 0.152 0.000 0.745 82 L CB -0.710 41.491 42.059 0.237 0.000 0.894 82 L HN 0.413 nan 8.230 nan 0.000 0.432 83 N N 0.606 119.348 118.700 0.070 0.000 2.104 83 N HA -0.203 4.542 4.740 0.009 0.000 0.190 83 N C 1.840 177.377 175.510 0.044 0.000 1.024 83 N CA 1.625 54.706 53.050 0.051 0.000 0.853 83 N CB 0.105 38.618 38.487 0.043 0.000 1.008 83 N HN 0.316 nan 8.380 nan 0.000 0.424 84 A N 0.900 123.740 122.820 0.032 0.000 1.908 84 A HA -0.195 4.130 4.320 0.009 0.000 0.218 84 A C 2.229 179.855 177.584 0.070 0.000 1.181 84 A CA 1.439 53.507 52.037 0.051 0.000 0.627 84 A CB -0.608 18.420 19.000 0.047 0.000 0.818 84 A HN 0.514 nan 8.150 nan 0.000 0.445 85 Q N -0.618 119.194 119.800 0.019 0.000 2.020 85 Q HA -0.023 4.322 4.340 0.009 0.000 0.198 85 Q C 2.117 178.151 176.000 0.057 0.000 0.974 85 Q CA 1.354 57.172 55.803 0.025 0.000 0.829 85 Q CB -0.302 28.404 28.738 -0.054 0.000 0.894 85 Q HN 0.668 nan 8.270 nan 0.000 0.433 86 L N 0.909 122.162 121.223 0.051 0.000 2.127 86 L HA -0.200 4.146 4.340 0.009 0.000 0.211 86 L C 1.959 178.870 176.870 0.068 0.000 1.089 86 L CA 0.786 55.661 54.840 0.058 0.000 0.757 86 L CB -0.260 41.833 42.059 0.056 0.000 0.899 86 L HN 0.184 nan 8.230 nan 0.000 0.434 87 E N 0.105 120.349 120.200 0.073 0.000 2.481 87 E HA 0.085 4.440 4.350 0.009 0.000 0.195 87 E C 0.965 177.626 176.600 0.101 0.000 1.047 87 E CA 0.402 56.849 56.400 0.077 0.000 0.867 87 E CB 0.105 29.846 29.700 0.068 0.000 0.858 87 E HN 0.442 nan 8.360 nan 0.000 0.513 88 G N 0.018 108.895 108.800 0.128 0.000 2.938 88 G HA2 0.343 4.309 3.960 0.009 0.000 0.258 88 G HA3 0.343 4.309 3.960 0.009 0.000 0.258 88 G C 0.041 175.046 174.900 0.175 0.000 1.356 88 G CA -0.042 45.157 45.100 0.166 0.000 1.052 88 G HN 0.082 nan 8.290 nan 0.000 0.550 89 T N -3.320 111.365 114.554 0.219 0.000 3.415 89 T HA 0.246 4.601 4.350 0.009 0.000 0.282 89 T C 0.267 175.211 174.700 0.406 0.000 1.007 89 T CA -0.275 61.978 62.100 0.256 0.000 0.958 89 T CB -0.038 68.945 68.868 0.192 0.000 1.171 89 T HN 0.517 nan 8.240 nan 0.000 0.500 90 Y N 0.932 121.364 120.300 0.220 0.000 2.583 90 Y HA 0.626 5.181 4.550 0.008 0.000 0.270 90 Y C 0.406 176.435 175.900 0.215 0.000 1.113 90 Y CA -0.401 57.852 58.100 0.256 0.000 1.307 90 Y CB 0.304 38.830 38.460 0.109 0.000 1.369 90 Y HN 0.289 nan 8.280 nan 0.000 0.506 91 S N 1.091 116.563 115.700 -0.380 0.000 2.482 91 S HA 0.599 5.074 4.470 0.009 0.000 0.303 91 S C -1.678 172.825 174.600 -0.161 0.000 1.091 91 S CA -0.680 57.243 58.200 -0.461 0.000 1.057 91 S CB 1.003 63.758 63.200 -0.741 0.000 1.031 91 S HN 0.338 nan 8.310 nan 0.000 0.485 92 L N 7.208 128.352 121.223 -0.131 0.000 2.316 92 L HA 0.655 5.000 4.340 0.009 0.000 0.280 92 L C -2.513 174.320 176.870 -0.061 0.000 1.006 92 L CA -1.774 53.020 54.840 -0.076 0.000 0.836 92 L CB 1.866 43.865 42.059 -0.099 0.000 1.221 92 L HN 0.412 nan 8.230 nan 0.000 0.418 93 P HA 0.312 nan 4.420 nan 0.000 0.286 93 P C -1.298 175.971 177.300 -0.053 0.000 1.269 93 P CA -0.204 62.881 63.100 -0.025 0.000 0.787 93 P CB 1.428 33.247 31.700 0.198 0.000 0.920 94 L N 3.737 124.855 121.223 -0.175 0.000 2.354 94 L HA 0.584 4.929 4.340 0.009 0.000 0.264 94 L C 0.090 176.946 176.870 -0.023 0.000 1.008 94 L CA -1.180 53.616 54.840 -0.073 0.000 0.819 94 L CB 2.003 44.023 42.059 -0.065 0.000 1.339 94 L HN 0.205 nan 8.230 nan 0.000 0.420 95 I N 1.105 121.707 120.570 0.053 0.000 2.433 95 I HA 0.481 4.656 4.170 0.009 0.000 0.292 95 I C 0.376 176.559 176.117 0.109 0.000 1.001 95 I CA -0.268 61.101 61.300 0.114 0.000 1.119 95 I CB 1.642 39.683 38.000 0.069 0.000 1.289 95 I HN 0.621 nan 8.210 nan 0.000 0.438 96 G N 3.926 112.823 108.800 0.161 0.000 2.379 96 G HA2 0.636 4.602 3.960 0.009 0.000 0.327 96 G HA3 0.636 4.602 3.960 0.009 0.000 0.327 96 G C -0.499 174.409 174.900 0.013 0.000 1.145 96 G CA -0.229 44.977 45.100 0.176 0.000 0.905 96 G HN 0.678 nan 8.290 nan 0.000 0.466 97 S N 0.320 116.048 115.700 0.047 0.000 2.661 97 S HA 0.870 5.345 4.470 0.009 0.000 0.285 97 S C -1.471 173.203 174.600 0.124 0.000 1.138 97 S CA -1.009 57.057 58.200 -0.223 0.000 0.855 97 S CB 1.704 64.815 63.200 -0.148 0.000 1.136 97 S HN 1.373 nan 8.310 nan 0.000 0.484 98 W N -0.764 120.551 121.300 0.025 0.000 3.800 98 W HA 0.602 5.268 4.660 0.009 0.000 0.299 98 W C -0.713 175.616 176.519 -0.315 0.000 1.231 98 W CA -0.810 56.384 57.345 -0.251 0.000 1.232 98 W CB -0.506 28.852 29.460 -0.171 0.000 1.291 98 W HN 0.916 nan 8.180 nan 0.000 0.514 99 H N 1.238 120.396 119.070 0.147 0.000 2.770 99 H HA -0.126 4.435 4.556 0.009 0.000 0.309 99 H C 1.433 176.769 175.328 0.013 0.000 1.206 99 H CA 1.793 57.886 56.048 0.076 0.000 1.147 99 H CB -1.627 28.213 29.762 0.129 0.000 1.422 99 H HN 1.926 nan 8.280 nan 0.000 0.420 100 G N 0.031 108.848 108.800 0.029 0.000 2.168 100 G HA2 -0.294 3.672 3.960 0.009 0.000 0.257 100 G HA3 -0.294 3.672 3.960 0.009 0.000 0.257 100 G C 0.370 175.234 174.900 -0.059 0.000 0.997 100 G CA 1.073 46.168 45.100 -0.008 0.000 0.708 100 G HN 1.194 nan 8.290 nan 0.000 0.520 101 T N -1.749 112.709 114.554 -0.159 0.000 2.886 101 T HA 0.573 4.928 4.350 0.009 0.000 0.292 101 T C -1.158 173.273 174.700 -0.450 0.000 1.012 101 T CA -0.905 61.054 62.100 -0.235 0.000 0.982 101 T CB 2.654 71.405 68.868 -0.195 0.000 1.018 101 T HN -0.013 nan 8.240 nan 0.000 0.451 102 D N 1.718 121.972 120.400 -0.242 0.000 2.312 102 D HA 0.491 5.136 4.640 0.009 0.000 0.252 102 D C 0.933 177.082 176.300 -0.252 0.000 1.150 102 D CA 0.044 53.946 54.000 -0.164 0.000 0.870 102 D CB 1.392 42.268 40.800 0.127 0.000 1.153 102 D HN 0.941 nan 8.370 nan 0.000 0.457 103 G N 1.029 109.439 108.800 -0.649 0.000 4.213 103 G HA2 0.464 4.430 3.960 0.009 0.000 0.274 103 G HA3 0.464 4.430 3.960 0.009 0.000 0.274 103 G C 0.334 175.081 174.900 -0.256 0.000 1.033 103 G CA -0.234 44.464 45.100 -0.671 0.000 0.822 103 G HN 0.607 nan 8.290 nan 0.000 0.432 104 G N -0.601 108.214 108.800 0.024 0.000 2.720 104 G HA2 0.498 4.463 3.960 0.009 0.000 0.295 104 G HA3 0.498 4.463 3.960 0.009 0.000 0.295 104 G C -2.309 172.876 174.900 0.475 0.000 1.437 104 G CA -0.820 44.443 45.100 0.271 0.000 0.886 104 G HN 0.271 nan 8.290 nan 0.000 0.509 105 Y N 0.729 121.180 120.300 0.252 0.000 2.442 105 Y HA 0.790 5.345 4.550 0.009 0.000 0.344 105 Y C -1.425 174.594 175.900 0.198 0.000 0.976 105 Y CA -0.954 57.254 58.100 0.180 0.000 1.040 105 Y CB 1.792 40.282 38.460 0.049 0.000 1.228 105 Y HN 0.546 nan 8.280 nan 0.000 0.451 106 L N 4.030 124.992 121.223 -0.436 0.000 2.303 106 L HA 0.617 4.962 4.340 0.009 0.000 0.256 106 L C -1.221 175.440 176.870 -0.347 0.000 1.034 106 L CA -0.860 53.868 54.840 -0.187 0.000 0.832 106 L CB 2.469 44.510 42.059 -0.031 0.000 1.403 106 L HN 0.596 nan 8.230 nan 0.000 0.419 107 E N 1.322 121.535 120.200 0.022 0.000 2.302 107 E HA 0.418 4.774 4.350 0.009 0.000 0.263 107 E C -1.722 174.902 176.600 0.041 0.000 0.897 107 E CA -0.629 55.819 56.400 0.080 0.000 0.809 107 E CB 2.446 32.371 29.700 0.375 0.000 1.270 107 E HN 0.285 nan 8.360 nan 0.000 0.410 108 L N 5.367 126.540 121.223 -0.084 0.000 2.262 108 L HA 0.418 4.763 4.340 0.009 0.000 0.288 108 L C -1.442 175.272 176.870 -0.260 0.000 1.035 108 L CA -0.430 54.270 54.840 -0.232 0.000 0.820 108 L CB -0.008 41.887 42.059 -0.274 0.000 1.204 108 L HN 0.382 nan 8.230 nan 0.000 0.424 109 Y N 1.992 122.041 120.300 -0.417 0.000 2.576 109 Y HA 0.656 5.211 4.550 0.008 0.000 0.346 109 Y C -1.375 174.339 175.900 -0.310 0.000 1.018 109 Y CA -2.077 55.766 58.100 -0.429 0.000 1.050 109 Y CB 0.487 38.663 38.460 -0.472 0.000 1.280 109 Y HN 0.490 nan 8.280 nan 0.000 0.474 110 W N 2.013 123.353 121.300 0.066 0.000 2.356 110 W HA 0.540 5.205 4.660 0.008 0.000 0.311 110 W C 0.963 177.578 176.519 0.160 0.000 1.328 110 W CA -0.018 57.349 57.345 0.035 0.000 1.251 110 W CB 1.504 31.007 29.460 0.072 0.000 1.280 110 W HN 0.911 nan 8.180 nan 0.000 0.524 111 A N 3.525 126.479 122.820 0.223 0.000 1.933 111 A HA -0.097 4.228 4.320 0.009 0.000 0.218 111 A C 2.086 179.814 177.584 0.240 0.000 1.175 111 A CA 1.820 54.019 52.037 0.269 0.000 0.628 111 A CB -0.745 18.372 19.000 0.195 0.000 0.814 111 A HN 0.741 nan 8.150 nan 0.000 0.444 112 A N -0.515 122.395 122.820 0.151 0.000 2.125 112 A HA -0.078 4.247 4.320 0.009 0.000 0.219 112 A C 1.807 179.376 177.584 -0.025 0.000 1.156 112 A CA 1.477 53.511 52.037 -0.005 0.000 0.671 112 A CB -0.284 18.666 19.000 -0.085 0.000 0.794 112 A HN 0.524 nan 8.150 nan 0.000 0.459 113 K N -0.278 120.184 120.400 0.103 0.000 2.397 113 K HA 0.115 4.441 4.320 0.009 0.000 0.202 113 K C -0.359 176.171 176.600 -0.117 0.000 1.022 113 K CA -0.096 56.178 56.287 -0.022 0.000 1.141 113 K CB 0.374 32.944 32.500 0.117 0.000 0.857 113 K HN 0.490 nan 8.250 nan 0.000 0.514 114 D N 0.372 120.828 120.400 0.094 0.000 2.423 114 D HA 0.050 4.695 4.640 0.009 0.000 0.235 114 D C 0.687 177.033 176.300 0.077 0.000 1.011 114 D CA -0.486 53.594 54.000 0.132 0.000 0.963 114 D CB 2.028 43.111 40.800 0.472 0.000 1.349 114 D HN -0.124 nan 8.370 nan 0.000 0.508 115 L N 3.347 124.643 121.223 0.123 0.000 2.129 115 L HA -0.140 4.206 4.340 0.009 0.000 0.212 115 L C 2.065 179.137 176.870 0.336 0.000 1.087 115 L CA 1.766 56.745 54.840 0.231 0.000 0.757 115 L CB -0.757 41.453 42.059 0.252 0.000 0.896 115 L HN 0.616 nan 8.230 nan 0.000 0.434 116 I N -2.408 118.365 120.570 0.339 0.000 3.001 116 I HA -0.071 4.104 4.170 0.009 0.000 0.268 116 I C 1.993 178.358 176.117 0.412 0.000 1.267 116 I CA 1.067 62.632 61.300 0.440 0.000 1.472 116 I CB -0.846 37.364 38.000 0.349 0.000 1.089 116 I HN 0.390 nan 8.210 nan 0.000 0.468 117 S N -0.487 115.304 115.700 0.153 0.000 2.607 117 S HA -0.040 4.435 4.470 0.009 0.000 0.224 117 S C 1.551 175.975 174.600 -0.292 0.000 0.969 117 S CA 0.248 58.370 58.200 -0.130 0.000 0.927 117 S CB -0.771 62.294 63.200 -0.225 0.000 0.772 117 S HN 0.580 nan 8.310 nan 0.000 0.533 118 H N -0.305 118.645 119.070 -0.200 0.000 2.563 118 H HA 0.231 4.792 4.556 0.008 0.000 0.264 118 H C 0.124 175.057 175.328 -0.659 0.000 0.957 118 H CA 0.476 56.243 56.048 -0.469 0.000 1.173 118 H CB 0.102 29.472 29.762 -0.653 0.000 1.420 118 H HN 0.615 nan 8.280 nan 0.000 0.551 119 Y N -0.578 119.755 120.300 0.055 0.000 2.531 119 Y HA 0.136 4.691 4.550 0.008 0.000 0.249 119 Y C -0.222 175.669 175.900 -0.016 0.000 1.168 119 Y CA -0.572 57.465 58.100 -0.105 0.000 1.226 119 Y CB 0.395 38.557 38.460 -0.497 0.000 1.177 119 Y HN 0.050 nan 8.280 nan 0.000 0.527 120 Y N -3.336 116.931 120.300 -0.056 0.000 2.620 120 Y HA 0.380 4.935 4.550 0.008 0.000 0.331 120 Y C -1.612 174.266 175.900 -0.037 0.000 1.173 120 Y CA -1.823 56.255 58.100 -0.036 0.000 1.076 120 Y CB 0.759 39.199 38.460 -0.034 0.000 1.336 120 Y HN -0.199 nan 8.280 nan 0.000 0.459 121 D N 3.099 123.326 120.400 -0.288 0.000 2.359 121 D HA 0.384 5.029 4.640 0.009 0.000 0.250 121 D C -0.161 175.776 176.300 -0.605 0.000 1.264 121 D CA 0.481 54.261 54.000 -0.366 0.000 0.911 121 D CB 1.246 41.966 40.800 -0.134 0.000 1.056 121 D HN 0.780 nan 8.370 nan 0.000 0.499 122 A N 3.015 125.338 122.820 -0.829 0.000 2.354 122 A HA 0.125 4.450 4.320 0.009 0.000 0.269 122 A C 0.428 177.891 177.584 -0.202 0.000 1.109 122 A CA -0.572 51.093 52.037 -0.620 0.000 0.800 122 A CB 0.897 19.571 19.000 -0.543 0.000 1.045 122 A HN 0.456 nan 8.150 nan 0.000 0.489 123 D N 1.970 122.352 120.400 -0.030 0.000 2.313 123 D HA 0.239 4.885 4.640 0.009 0.000 0.247 123 D C -1.585 174.721 176.300 0.011 0.000 1.094 123 D CA -1.549 52.467 54.000 0.026 0.000 0.925 123 D CB 1.467 42.334 40.800 0.113 0.000 1.188 123 D HN 0.151 nan 8.370 nan 0.000 0.430 124 P HA -0.124 nan 4.420 nan 0.000 0.217 124 P C 0.196 177.291 177.300 -0.341 0.000 1.148 124 P CA 1.282 64.241 63.100 -0.235 0.000 0.828 124 P CB 0.032 31.545 31.700 -0.312 0.000 0.783 125 Y N -1.458 118.890 120.300 0.080 0.000 2.532 125 Y HA 0.151 4.706 4.550 0.008 0.000 0.283 125 Y C 0.422 176.517 175.900 0.325 0.000 1.181 125 Y CA -0.672 57.575 58.100 0.245 0.000 1.256 125 Y CB -0.747 37.836 38.460 0.206 0.000 1.112 125 Y HN -0.147 nan 8.280 nan 0.000 0.521 126 D N 1.217 121.800 120.400 0.305 0.000 2.455 126 D HA 0.175 4.820 4.640 0.009 0.000 0.241 126 D C -0.286 176.099 176.300 0.143 0.000 1.138 126 D CA 0.652 54.784 54.000 0.220 0.000 0.877 126 D CB 0.901 41.832 40.800 0.218 0.000 1.187 126 D HN 0.160 nan 8.370 nan 0.000 0.451 127 L N 1.175 122.359 121.223 -0.065 0.000 2.342 127 L HA 0.662 5.008 4.340 0.009 0.000 0.271 127 L C 0.820 177.333 176.870 -0.594 0.000 1.008 127 L CA -0.797 53.826 54.840 -0.362 0.000 0.818 127 L CB 2.169 43.970 42.059 -0.430 0.000 1.296 127 L HN 0.351 nan 8.230 nan 0.000 0.427 128 G N 1.630 109.788 108.800 -1.071 0.000 2.473 128 G HA2 0.689 4.654 3.960 0.009 0.000 0.321 128 G HA3 0.689 4.654 3.960 0.009 0.000 0.321 128 G C -1.935 172.304 174.900 -1.101 0.000 1.200 128 G CA -0.388 43.903 45.100 -1.349 0.000 0.963 128 G HN 0.351 nan 8.290 nan 0.000 0.483 129 L N 0.658 121.444 121.223 -0.728 0.000 2.476 129 L HA 0.531 4.877 4.340 0.009 0.000 0.269 129 L C -1.013 175.816 176.870 -0.068 0.000 0.965 129 L CA -0.630 53.996 54.840 -0.356 0.000 0.845 129 L CB 1.470 43.362 42.059 -0.278 0.000 1.259 129 L HN 0.711 nan 8.230 nan 0.000 0.403 130 H N 3.521 122.705 119.070 0.190 0.000 2.472 130 H HA 0.935 5.496 4.556 0.008 0.000 0.338 130 H C -0.617 174.936 175.328 0.375 0.000 1.133 130 H CA -0.506 55.654 56.048 0.187 0.000 1.216 130 H CB 1.941 31.710 29.762 0.012 0.000 1.497 130 H HN 0.838 nan 8.280 nan 0.000 0.500 131 A N 1.679 124.862 122.820 0.604 0.000 2.574 131 A HA 0.802 5.128 4.320 0.009 0.000 0.297 131 A C -1.516 176.423 177.584 0.593 0.000 1.062 131 A CA -0.254 52.100 52.037 0.529 0.000 0.686 131 A CB 1.502 20.678 19.000 0.293 0.000 1.285 131 A HN 0.803 nan 8.150 nan 0.000 0.403 132 A N 1.329 124.401 122.820 0.421 0.000 2.549 132 A HA 0.731 5.056 4.320 0.009 0.000 0.297 132 A C -1.345 176.310 177.584 0.119 0.000 1.061 132 A CA -0.406 51.778 52.037 0.245 0.000 0.690 132 A CB 1.000 20.008 19.000 0.014 0.000 1.287 132 A HN 0.758 nan 8.150 nan 0.000 0.402 133 I N 2.184 122.772 120.570 0.030 0.000 2.354 133 I HA 0.373 4.549 4.170 0.009 0.000 0.292 133 I C 1.352 177.383 176.117 -0.142 0.000 0.989 133 I CA -0.107 61.209 61.300 0.026 0.000 1.188 133 I CB 1.159 39.217 38.000 0.098 0.000 1.342 133 I HN 0.855 nan 8.210 nan 0.000 0.457 134 A N 5.226 127.827 122.820 -0.366 0.000 2.015 134 A HA -0.064 4.261 4.320 0.009 0.000 0.219 134 A C 0.661 178.092 177.584 -0.255 0.000 1.163 134 A CA 0.853 52.506 52.037 -0.639 0.000 0.646 134 A CB -0.273 17.608 19.000 -1.865 0.000 0.806 134 A HN 0.700 nan 8.150 nan 0.000 0.448 135 D N 0.593 120.908 120.400 -0.142 0.000 2.374 135 D HA 0.166 4.811 4.640 0.009 0.000 0.240 135 D C 0.973 177.276 176.300 0.004 0.000 1.229 135 D CA -0.181 53.773 54.000 -0.078 0.000 0.895 135 D CB 1.224 41.979 40.800 -0.075 0.000 1.046 135 D HN 0.303 nan 8.370 nan 0.000 0.498 136 L N 2.744 123.895 121.223 -0.120 0.000 2.189 136 L HA -0.305 4.040 4.340 0.009 0.000 0.214 136 L C 2.238 179.041 176.870 -0.113 0.000 1.097 136 L CA 1.335 55.990 54.840 -0.309 0.000 0.764 136 L CB -0.026 41.701 42.059 -0.554 0.000 0.900 136 L HN 0.314 nan 8.230 nan 0.000 0.436 137 S N -0.378 115.264 115.700 -0.097 0.000 2.343 137 S HA -0.261 4.214 4.470 0.009 0.000 0.212 137 S C 1.864 176.429 174.600 -0.057 0.000 1.033 137 S CA 1.070 59.226 58.200 -0.073 0.000 1.004 137 S CB -0.656 62.498 63.200 -0.076 0.000 0.977 137 S HN 0.361 nan 8.310 nan 0.000 0.427 138 K N 0.784 121.128 120.400 -0.094 0.000 2.366 138 K HA -0.061 4.265 4.320 0.009 0.000 0.202 138 K C 1.935 178.527 176.600 -0.013 0.000 1.045 138 K CA 1.057 57.266 56.287 -0.130 0.000 0.934 138 K CB -0.615 31.649 32.500 -0.394 0.000 0.746 138 K HN 0.314 nan 8.250 nan 0.000 0.470 139 V N 1.826 121.754 119.914 0.024 0.000 2.307 139 V HA -0.227 3.899 4.120 0.009 0.000 0.245 139 V C 1.494 177.620 176.094 0.053 0.000 1.045 139 V CA 1.626 63.970 62.300 0.073 0.000 1.024 139 V CB -0.368 31.533 31.823 0.130 0.000 0.651 139 V HN 0.398 nan 8.190 nan 0.000 0.449 140 N N 0.421 119.138 118.700 0.028 0.000 2.571 140 N HA -0.079 4.666 4.740 0.009 0.000 0.189 140 N C 1.553 177.072 175.510 0.016 0.000 1.154 140 N CA 0.512 53.573 53.050 0.018 0.000 0.907 140 N CB -0.063 38.424 38.487 0.000 0.000 0.977 140 N HN 0.372 nan 8.380 nan 0.000 0.449 141 R N -0.228 120.286 120.500 0.023 0.000 2.312 141 R HA 0.193 4.538 4.340 0.009 0.000 0.205 141 R C 1.072 177.400 176.300 0.047 0.000 0.904 141 R CA 0.214 56.331 56.100 0.028 0.000 1.052 141 R CB -0.131 30.182 30.300 0.021 0.000 1.014 141 R HN 0.170 nan 8.270 nan 0.000 0.503 142 G N 0.318 109.151 108.800 0.054 0.000 2.160 142 G HA2 -0.336 3.629 3.960 0.009 0.000 0.244 142 G HA3 -0.336 3.629 3.960 0.009 0.000 0.244 142 G C 0.529 175.449 174.900 0.033 0.000 1.022 142 G CA 0.333 45.454 45.100 0.035 0.000 0.741 142 G HN 0.366 nan 8.290 nan 0.000 0.508 143 F N 1.253 121.141 119.950 -0.104 0.000 2.113 143 F HA 0.170 4.703 4.527 0.009 0.000 0.297 143 F C 2.433 178.129 175.800 -0.173 0.000 1.103 143 F CA 2.697 60.596 58.000 -0.170 0.000 1.248 143 F CB -0.518 38.344 39.000 -0.231 0.000 0.999 143 F HN 0.161 nan 8.300 nan 0.000 0.475 144 G N 0.534 109.332 108.800 -0.003 0.000 2.446 144 G HA2 -0.237 3.729 3.960 0.009 0.000 0.217 144 G HA3 -0.237 3.729 3.960 0.009 0.000 0.217 144 G C -0.684 174.121 174.900 -0.158 0.000 1.168 144 G CA 0.946 45.997 45.100 -0.081 0.000 0.771 144 G HN 0.293 nan 8.290 nan 0.000 0.551 145 P HA -0.059 nan 4.420 nan 0.000 0.219 145 P C 1.852 179.058 177.300 -0.156 0.000 1.146 145 P CA 0.481 63.518 63.100 -0.106 0.000 0.808 145 P CB 0.005 31.677 31.700 -0.048 0.000 0.779 146 L N -1.467 119.611 121.223 -0.241 0.000 2.068 146 L HA -0.038 4.308 4.340 0.009 0.000 0.204 146 L C 1.958 178.612 176.870 -0.359 0.000 1.076 146 L CA 1.814 56.478 54.840 -0.292 0.000 0.753 146 L CB -1.096 40.741 42.059 -0.371 0.000 0.910 146 L HN -0.126 nan 8.230 nan 0.000 0.439 147 L N -0.952 119.966 121.223 -0.508 0.000 2.131 147 L HA -0.065 4.280 4.340 0.009 0.000 0.206 147 L C 2.517 179.230 176.870 -0.262 0.000 1.087 147 L CA 1.173 55.721 54.840 -0.487 0.000 0.767 147 L CB -1.103 40.551 42.059 -0.675 0.000 0.917 147 L HN 0.315 nan 8.230 nan 0.000 0.441 148 L N 0.181 121.285 121.223 -0.198 0.000 2.021 148 L HA -0.247 4.098 4.340 0.009 0.000 0.215 148 L C -0.072 176.749 176.870 -0.082 0.000 1.074 148 L CA 1.885 56.658 54.840 -0.112 0.000 0.760 148 L CB -1.756 40.236 42.059 -0.113 0.000 0.889 148 L HN 0.221 nan 8.230 nan 0.000 0.433 149 P HA -0.169 nan 4.420 nan 0.000 0.215 149 P C 1.348 178.630 177.300 -0.029 0.000 1.153 149 P CA 1.438 64.514 63.100 -0.039 0.000 0.853 149 P CB -0.050 31.622 31.700 -0.046 0.000 0.788 150 R N -0.866 119.594 120.500 -0.067 0.000 2.075 150 R HA -0.017 4.328 4.340 0.009 0.000 0.232 150 R C 2.382 178.659 176.300 -0.038 0.000 1.126 150 R CA 1.136 57.208 56.100 -0.047 0.000 0.963 150 R CB -0.960 29.295 30.300 -0.075 0.000 0.858 150 R HN 0.239 nan 8.270 nan 0.000 0.435 151 I N 0.389 120.922 120.570 -0.062 0.000 2.163 151 I HA -0.279 3.896 4.170 0.009 0.000 0.243 151 I C 2.322 178.389 176.117 -0.082 0.000 1.085 151 I CA 1.251 62.516 61.300 -0.058 0.000 1.347 151 I CB -0.319 37.649 38.000 -0.053 0.000 1.044 151 I HN -0.032 nan 8.210 nan 0.000 0.408 152 V N 1.036 120.900 119.914 -0.083 0.000 2.332 152 V HA -0.324 3.801 4.120 0.009 0.000 0.248 152 V C 2.709 178.727 176.094 -0.127 0.000 1.055 152 V CA 2.063 64.257 62.300 -0.177 0.000 1.038 152 V CB -1.001 30.782 31.823 -0.066 0.000 0.651 152 V HN 0.515 nan 8.190 nan 0.000 0.450 153 A N -0.846 122.000 122.820 0.043 0.000 1.877 153 A HA -0.254 4.071 4.320 0.009 0.000 0.216 153 A C 2.561 180.200 177.584 0.092 0.000 1.186 153 A CA 2.332 54.455 52.037 0.143 0.000 0.620 153 A CB -0.883 18.174 19.000 0.095 0.000 0.822 153 A HN 0.484 nan 8.150 nan 0.000 0.443 154 S N -0.658 115.054 115.700 0.020 0.000 2.353 154 S HA -0.154 4.322 4.470 0.009 0.000 0.222 154 S C 1.942 176.534 174.600 -0.014 0.000 1.035 154 S CA 1.738 59.944 58.200 0.009 0.000 1.025 154 S CB -0.602 62.593 63.200 -0.009 0.000 0.902 154 S HN 0.317 nan 8.310 nan 0.000 0.440 155 V N 1.183 121.038 119.914 -0.099 0.000 2.282 155 V HA -0.210 3.915 4.120 0.009 0.000 0.249 155 V C 2.078 178.121 176.094 -0.083 0.000 1.057 155 V CA 2.324 64.520 62.300 -0.174 0.000 1.032 155 V CB -0.911 30.700 31.823 -0.355 0.000 0.645 155 V HN 0.580 nan 8.190 nan 0.000 0.447 156 F N -0.013 119.921 119.950 -0.026 0.000 2.186 156 F HA -0.147 4.385 4.527 0.008 0.000 0.299 156 F C 2.452 178.248 175.800 -0.006 0.000 1.090 156 F CA 0.850 58.842 58.000 -0.013 0.000 1.307 156 F CB -0.399 38.599 39.000 -0.003 0.000 1.019 156 F HN 0.142 nan 8.300 nan 0.000 0.489 157 A N 0.670 123.603 122.820 0.188 0.000 1.877 157 A HA -0.232 4.094 4.320 0.009 0.000 0.216 157 A C 1.773 179.402 177.584 0.076 0.000 1.186 157 A CA 2.149 54.249 52.037 0.105 0.000 0.620 157 A CB -0.880 18.165 19.000 0.075 0.000 0.822 157 A HN 0.361 nan 8.150 nan 0.000 0.443 158 N N -0.404 118.332 118.700 0.059 0.000 2.223 158 N HA -0.048 4.697 4.740 0.009 0.000 0.185 158 N C 0.570 176.121 175.510 0.070 0.000 1.016 158 N CA 1.424 54.502 53.050 0.047 0.000 0.863 158 N CB 0.015 38.512 38.487 0.016 0.000 0.983 158 N HN 0.516 nan 8.380 nan 0.000 0.429 159 E N -0.634 119.621 120.200 0.092 0.000 3.037 159 E HA 0.284 4.640 4.350 0.009 0.000 0.220 159 E C -2.220 174.447 176.600 0.113 0.000 1.142 159 E CA -2.255 54.219 56.400 0.124 0.000 0.888 159 E CB 0.890 30.699 29.700 0.181 0.000 1.329 159 E HN -0.035 nan 8.360 nan 0.000 0.409 160 P HA -0.156 nan 4.420 nan 0.000 0.221 160 P C 0.695 177.977 177.300 -0.030 0.000 1.141 160 P CA 1.058 64.166 63.100 0.014 0.000 0.794 160 P CB 0.250 31.943 31.700 -0.012 0.000 0.764 161 R N -1.895 118.554 120.500 -0.085 0.000 2.161 161 R HA 0.045 4.391 4.340 0.009 0.000 0.213 161 R C 0.816 177.114 176.300 -0.004 0.000 1.055 161 R CA 0.109 56.075 56.100 -0.224 0.000 0.996 161 R CB -0.801 29.021 30.300 -0.797 0.000 0.901 161 R HN 0.196 nan 8.270 nan 0.000 0.456 162 C N 2.407 121.808 119.300 0.169 0.000 2.662 162 C HA 0.083 4.548 4.460 0.009 0.000 0.402 162 C C 1.514 176.645 174.990 0.236 0.000 1.397 162 C CA -0.319 58.875 59.018 0.294 0.000 1.575 162 C CB -0.459 27.472 27.740 0.318 0.000 2.406 162 C HN 0.460 nan 8.230 nan 0.000 0.609 163 R N 3.258 123.877 120.500 0.199 0.000 2.276 163 R HA 0.109 4.455 4.340 0.009 0.000 0.196 163 R C 0.507 176.905 176.300 0.163 0.000 0.961 163 R CA 0.475 56.646 56.100 0.119 0.000 1.024 163 R CB 0.001 30.362 30.300 0.102 0.000 0.940 163 R HN 0.862 nan 8.270 nan 0.000 0.480 164 R N -0.473 120.193 120.500 0.277 0.000 2.739 164 R HA 0.340 4.686 4.340 0.009 0.000 0.266 164 R C -1.583 174.813 176.300 0.159 0.000 1.044 164 R CA -0.751 55.519 56.100 0.282 0.000 0.885 164 R CB 0.762 31.162 30.300 0.166 0.000 1.260 164 R HN -0.123 nan 8.270 nan 0.000 0.477 165 I N 2.833 123.429 120.570 0.043 0.000 2.406 165 I HA 0.348 4.523 4.170 0.009 0.000 0.290 165 I C -0.267 175.565 176.117 -0.476 0.000 0.999 165 I CA -1.288 59.818 61.300 -0.324 0.000 1.124 165 I CB 1.950 39.645 38.000 -0.508 0.000 1.289 165 I HN 0.428 nan 8.210 nan 0.000 0.441 166 M N 6.321 125.581 119.600 -0.567 0.000 2.233 166 M HA 0.435 4.920 4.480 0.009 0.000 0.355 166 M C -0.872 175.012 176.300 -0.695 0.000 1.191 166 M CA -0.177 54.834 55.300 -0.482 0.000 1.101 166 M CB 0.366 32.785 32.600 -0.303 0.000 1.592 166 M HN 0.233 nan 8.290 nan 0.000 0.461 167 F N 2.067 122.029 119.950 0.020 0.000 2.507 167 F HA 0.346 4.878 4.527 0.008 0.000 0.325 167 F C 0.267 176.156 175.800 0.149 0.000 1.116 167 F CA -1.199 56.842 58.000 0.069 0.000 0.930 167 F CB 1.595 40.625 39.000 0.050 0.000 1.146 167 F HN 0.560 nan 8.300 nan 0.000 0.447 168 D N 2.508 123.094 120.400 0.309 0.000 2.739 168 D HA 0.195 4.840 4.640 0.009 0.000 0.335 168 D C -3.045 173.357 176.300 0.169 0.000 1.216 168 D CA -1.641 52.502 54.000 0.239 0.000 0.808 168 D CB 0.506 41.421 40.800 0.193 0.000 1.121 168 D HN 0.164 nan 8.370 nan 0.000 0.499 169 P HA 0.112 nan 4.420 nan 0.000 0.274 169 P C 0.194 177.527 177.300 0.055 0.000 1.237 169 P CA -0.302 62.836 63.100 0.063 0.000 0.793 169 P CB 1.339 33.063 31.700 0.040 0.000 0.977 170 D N 0.143 120.530 120.400 -0.022 0.000 2.472 170 D HA -0.100 4.545 4.640 0.009 0.000 0.237 170 D C 1.385 177.680 176.300 -0.009 0.000 1.141 170 D CA 0.223 54.206 54.000 -0.029 0.000 0.875 170 D CB 0.516 41.253 40.800 -0.105 0.000 1.192 170 D HN 0.506 nan 8.370 nan 0.000 0.450 171 H N 2.445 121.529 119.070 0.023 0.000 2.518 171 H HA -0.034 4.527 4.556 0.009 0.000 0.292 171 H C 1.342 176.675 175.328 0.008 0.000 1.068 171 H CA 1.246 57.315 56.048 0.034 0.000 1.275 171 H CB 0.058 29.836 29.762 0.027 0.000 1.375 171 H HN 0.312 nan 8.280 nan 0.000 0.563 172 R N -0.041 120.149 120.500 -0.516 0.000 2.280 172 R HA 0.050 4.396 4.340 0.009 0.000 0.195 172 R C 0.532 176.729 176.300 -0.171 0.000 0.935 172 R CA 0.244 56.132 56.100 -0.353 0.000 1.033 172 R CB 0.175 30.226 30.300 -0.415 0.000 0.964 172 R HN 0.205 nan 8.270 nan 0.000 0.489 173 N N 1.710 120.329 118.700 -0.135 0.000 2.971 173 N HA -0.017 4.729 4.740 0.009 0.000 0.294 173 N C 0.061 175.508 175.510 -0.105 0.000 1.210 173 N CA 0.372 53.364 53.050 -0.098 0.000 1.157 173 N CB 0.536 38.974 38.487 -0.081 0.000 1.450 173 N HN 0.032 nan 8.380 nan 0.000 0.527 174 T N 0.530 115.021 114.554 -0.106 0.000 2.720 174 T HA -0.150 4.206 4.350 0.009 0.000 0.268 174 T C 1.865 176.456 174.700 -0.183 0.000 1.037 174 T CA 1.575 63.596 62.100 -0.133 0.000 1.144 174 T CB -0.062 68.744 68.868 -0.103 0.000 0.864 174 T HN 0.568 nan 8.240 nan 0.000 0.444 175 A N 1.455 124.194 122.820 -0.135 0.000 1.892 175 A HA -0.182 4.143 4.320 0.009 0.000 0.218 175 A C 2.564 180.026 177.584 -0.205 0.000 1.188 175 A CA 2.313 54.268 52.037 -0.136 0.000 0.631 175 A CB -1.286 17.677 19.000 -0.060 0.000 0.822 175 A HN 0.498 nan 8.150 nan 0.000 0.447 176 T N -0.622 113.823 114.554 -0.182 0.000 2.857 176 T HA -0.069 4.287 4.350 0.009 0.000 0.266 176 T C 2.032 176.516 174.700 -0.358 0.000 1.048 176 T CA 1.258 63.224 62.100 -0.224 0.000 1.139 176 T CB -0.199 68.581 68.868 -0.146 0.000 0.874 176 T HN 0.504 nan 8.240 nan 0.000 0.455 177 R N 0.957 121.251 120.500 -0.342 0.000 2.081 177 R HA 0.042 4.387 4.340 0.009 0.000 0.235 177 R C 2.704 178.618 176.300 -0.644 0.000 1.131 177 R CA 1.092 56.902 56.100 -0.483 0.000 0.960 177 R CB -0.199 29.964 30.300 -0.227 0.000 0.856 177 R HN 0.324 nan 8.270 nan 0.000 0.436 178 R N 0.300 120.411 120.500 -0.648 0.000 2.120 178 R HA -0.115 4.231 4.340 0.009 0.000 0.234 178 R C 2.196 177.741 176.300 -1.258 0.000 1.123 178 R CA 0.938 56.390 56.100 -1.080 0.000 0.975 178 R CB -0.326 29.232 30.300 -1.236 0.000 0.866 178 R HN 0.082 nan 8.270 nan 0.000 0.446 179 L N 0.200 120.974 121.223 -0.747 0.000 2.017 179 L HA -0.226 4.119 4.340 0.009 0.000 0.208 179 L C 2.303 178.940 176.870 -0.388 0.000 1.073 179 L CA 1.642 56.252 54.840 -0.384 0.000 0.745 179 L CB -0.446 41.453 42.059 -0.266 0.000 0.894 179 L HN 0.250 nan 8.230 nan 0.000 0.432 180 C N -0.766 118.199 119.300 -0.558 0.000 2.413 180 C HA -0.165 4.300 4.460 0.009 0.000 0.276 180 C C 2.582 177.342 174.990 -0.384 0.000 1.248 180 C CA 0.775 59.453 59.018 -0.566 0.000 1.742 180 C CB -0.912 26.220 27.740 -1.014 0.000 2.017 180 C HN 0.558 nan 8.230 nan 0.000 0.481 181 E N -0.572 119.344 120.200 -0.473 0.000 2.047 181 E HA -0.180 4.176 4.350 0.009 0.000 0.191 181 E C 2.088 178.640 176.600 -0.079 0.000 0.987 181 E CA 1.276 57.521 56.400 -0.259 0.000 0.799 181 E CB -0.161 29.323 29.700 -0.361 0.000 0.752 181 E HN 0.705 nan 8.360 nan 0.000 0.449 182 W N 0.409 121.649 121.300 -0.100 0.000 2.392 182 W HA 0.030 4.695 4.660 0.008 0.000 0.279 182 W C 2.206 178.688 176.519 -0.061 0.000 1.225 182 W CA 0.826 58.128 57.345 -0.072 0.000 1.233 182 W CB -0.719 28.692 29.460 -0.081 0.000 1.122 182 W HN 0.101 nan 8.180 nan 0.000 0.561 183 A N -0.338 122.551 122.820 0.115 0.000 2.167 183 A HA 0.345 4.671 4.320 0.009 0.000 0.214 183 A C 1.885 179.513 177.584 0.073 0.000 1.151 183 A CA 1.509 53.584 52.037 0.062 0.000 0.735 183 A CB -0.694 18.297 19.000 -0.016 0.000 0.802 183 A HN 0.518 nan 8.150 nan 0.000 0.467 184 G N -2.176 106.673 108.800 0.081 0.000 2.134 184 G HA2 -0.219 3.746 3.960 0.009 0.000 0.209 184 G HA3 -0.219 3.746 3.960 0.009 0.000 0.209 184 G C 0.197 175.170 174.900 0.122 0.000 0.993 184 G CA -0.154 45.004 45.100 0.096 0.000 0.669 184 G HN 0.550 nan 8.290 nan 0.000 0.519 185 C N 0.676 120.055 119.300 0.133 0.000 2.689 185 C HA 0.488 4.953 4.460 0.009 0.000 0.409 185 C C 1.184 176.334 174.990 0.267 0.000 1.293 185 C CA 0.084 59.233 59.018 0.220 0.000 2.136 185 C CB 0.895 28.797 27.740 0.270 0.000 2.719 185 C HN 0.594 nan 8.230 nan 0.000 0.644 186 K N 2.177 122.726 120.400 0.249 0.000 2.258 186 K HA 0.301 4.627 4.320 0.009 0.000 0.284 186 K C -0.577 176.172 176.600 0.248 0.000 1.051 186 K CA -0.372 56.041 56.287 0.210 0.000 0.923 186 K CB 0.366 32.943 32.500 0.130 0.000 1.046 186 K HN 0.547 nan 8.250 nan 0.000 0.474 187 F N 5.437 125.411 119.950 0.040 0.000 2.456 187 F HA 0.187 4.716 4.527 0.003 0.000 0.358 187 F C -0.170 175.532 175.800 -0.163 0.000 1.095 187 F CA -0.685 57.196 58.000 -0.200 0.000 1.216 187 F CB 0.617 39.514 39.000 -0.171 0.000 1.125 187 F HN 0.523 nan 8.300 nan 0.000 0.549 188 L N 5.500 126.276 121.223 -0.744 0.000 3.066 188 L HA 0.450 4.796 4.340 0.009 0.000 0.265 188 L C 0.474 176.934 176.870 -0.684 0.000 1.232 188 L CA 0.364 54.873 54.840 -0.552 0.000 1.031 188 L CB -0.260 41.648 42.059 -0.252 0.000 1.379 188 L HN 0.946 nan 8.230 nan 0.000 0.563 189 G N -0.079 107.641 108.800 -1.801 0.000 2.746 189 G HA2 -0.152 3.814 3.960 0.009 0.000 0.685 189 G HA3 -0.152 3.814 3.960 0.009 0.000 0.685 189 G C -0.473 174.029 174.900 -0.663 0.000 1.350 189 G CA -0.851 43.514 45.100 -1.225 0.000 0.837 189 G HN 0.141 nan 8.290 nan 0.000 0.564 190 E N 0.609 120.546 120.200 -0.437 0.000 2.231 190 E HA 0.549 4.904 4.350 0.009 0.000 0.277 190 E C -0.480 175.757 176.600 -0.606 0.000 0.999 190 E CA -0.632 55.620 56.400 -0.248 0.000 0.827 190 E CB 1.195 30.840 29.700 -0.092 0.000 1.101 190 E HN 0.526 nan 8.360 nan 0.000 0.393 191 H N 1.344 120.329 119.070 -0.141 0.000 2.865 191 H HA 0.189 4.752 4.556 0.012 0.000 0.362 191 H C -1.065 174.119 175.328 -0.240 0.000 1.114 191 H CA -0.745 55.173 56.048 -0.216 0.000 1.208 191 H CB 1.736 31.246 29.762 -0.419 0.000 1.727 191 H HN 0.443 nan 8.280 nan 0.000 0.534 192 D N 2.856 123.218 120.400 -0.062 0.000 2.312 192 D HA 0.160 4.805 4.640 0.009 0.000 0.252 192 D C 0.699 176.958 176.300 -0.068 0.000 1.150 192 D CA 0.161 54.131 54.000 -0.049 0.000 0.870 192 D CB 1.757 42.554 40.800 -0.005 0.000 1.153 192 D HN 0.563 nan 8.370 nan 0.000 0.457 193 T N -1.989 112.526 114.554 -0.066 0.000 2.905 193 T HA 0.195 4.550 4.350 0.009 0.000 0.283 193 T C 1.423 176.160 174.700 0.062 0.000 1.031 193 T CA -0.623 61.469 62.100 -0.014 0.000 1.002 193 T CB 1.499 70.322 68.868 -0.076 0.000 1.200 193 T HN 0.267 nan 8.240 nan 0.000 0.560 194 T N 0.399 115.017 114.554 0.106 0.000 2.693 194 T HA -0.315 4.040 4.350 0.009 0.000 0.263 194 T C 1.423 176.164 174.700 0.069 0.000 1.046 194 T CA 2.864 65.018 62.100 0.091 0.000 1.160 194 T CB -0.698 68.230 68.868 0.101 0.000 0.853 194 T HN 0.813 nan 8.240 nan 0.000 0.462 195 N N -0.452 118.285 118.700 0.063 0.000 2.129 195 N HA 0.191 4.936 4.740 0.009 0.000 0.222 195 N C -0.003 175.534 175.510 0.046 0.000 1.303 195 N CA -0.357 52.727 53.050 0.058 0.000 0.897 195 N CB 0.686 39.216 38.487 0.073 0.000 1.093 195 N HN 0.679 nan 8.380 nan 0.000 0.501 196 R N -1.466 119.056 120.500 0.037 0.000 2.781 196 R HA 0.457 4.802 4.340 0.009 0.000 0.268 196 R C -1.314 175.011 176.300 0.042 0.000 1.047 196 R CA -1.034 55.092 56.100 0.044 0.000 0.925 196 R CB 0.924 31.242 30.300 0.030 0.000 1.246 196 R HN -0.072 nan 8.270 nan 0.000 0.456 197 R N 1.449 122.011 120.500 0.104 0.000 2.295 197 R HA 0.421 4.767 4.340 0.009 0.000 0.324 197 R C -0.999 175.411 176.300 0.184 0.000 0.968 197 R CA -0.655 55.491 56.100 0.077 0.000 0.837 197 R CB 1.036 31.292 30.300 -0.073 0.000 1.133 197 R HN 0.697 nan 8.270 nan 0.000 0.450 198 M N 2.780 122.429 119.600 0.082 0.000 2.777 198 M HA 0.694 5.179 4.480 0.009 0.000 0.307 198 M C -1.104 175.290 176.300 0.157 0.000 1.228 198 M CA -0.781 54.592 55.300 0.122 0.000 0.871 198 M CB 2.043 34.680 32.600 0.062 0.000 1.721 198 M HN 0.414 nan 8.290 nan 0.000 0.487 199 A N 1.820 124.773 122.820 0.223 0.000 2.273 199 A HA 0.750 5.076 4.320 0.009 0.000 0.315 199 A C -1.325 176.407 177.584 0.247 0.000 1.256 199 A CA -0.644 51.565 52.037 0.286 0.000 0.851 199 A CB 0.444 19.686 19.000 0.405 0.000 1.172 199 A HN 0.907 nan 8.150 nan 0.000 0.508 200 L N 3.372 124.644 121.223 0.081 0.000 2.265 200 L HA 0.618 4.963 4.340 0.009 0.000 0.288 200 L C -1.358 175.425 176.870 -0.145 0.000 1.058 200 L CA 0.118 54.964 54.840 0.009 0.000 0.809 200 L CB -0.030 41.994 42.059 -0.057 0.000 1.179 200 L HN 0.599 nan 8.230 nan 0.000 0.429 201 Y N 3.561 123.943 120.300 0.137 0.000 2.462 201 Y HA 0.763 5.318 4.550 0.009 0.000 0.346 201 Y C 0.041 175.998 175.900 0.095 0.000 0.976 201 Y CA -0.793 57.410 58.100 0.172 0.000 1.044 201 Y CB 2.104 40.706 38.460 0.237 0.000 1.230 201 Y HN 0.669 nan 8.280 nan 0.000 0.455 202 A N 3.695 126.656 122.820 0.235 0.000 2.319 202 A HA 0.598 4.924 4.320 0.009 0.000 0.310 202 A C -1.566 176.150 177.584 0.221 0.000 1.152 202 A CA -0.678 51.438 52.037 0.130 0.000 0.783 202 A CB 0.752 19.764 19.000 0.019 0.000 1.184 202 A HN 0.835 nan 8.150 nan 0.000 0.474 203 L N 3.136 124.514 121.223 0.257 0.000 2.259 203 L HA 0.300 4.645 4.340 0.009 0.000 0.288 203 L C -0.280 176.764 176.870 0.291 0.000 1.051 203 L CA -0.511 54.513 54.840 0.306 0.000 0.824 203 L CB 0.610 42.930 42.059 0.436 0.000 1.206 203 L HN 0.692 nan 8.230 nan 0.000 0.429 204 E N 3.451 123.764 120.200 0.189 0.000 2.384 204 E HA 0.157 4.512 4.350 0.009 0.000 0.266 204 E C 0.148 176.743 176.600 -0.008 0.000 1.012 204 E CA -0.097 56.367 56.400 0.107 0.000 0.901 204 E CB 1.310 31.045 29.700 0.058 0.000 0.967 204 E HN 0.664 nan 8.360 nan 0.000 0.435 205 A N 5.042 127.716 122.820 -0.244 0.000 2.466 205 A HA 0.240 4.566 4.320 0.009 0.000 0.238 205 A C -1.915 175.397 177.584 -0.454 0.000 1.074 205 A CA -0.885 50.616 52.037 -0.894 0.000 0.774 205 A CB -0.554 17.886 19.000 -0.932 0.000 1.015 205 A HN 0.345 nan 8.150 nan 0.000 0.498 206 P HA 0.180 nan 4.420 nan 0.000 0.267 206 P C 0.352 177.556 177.300 -0.160 0.000 1.200 206 P CA 0.252 63.231 63.100 -0.202 0.000 0.772 206 P CB 0.517 32.125 31.700 -0.153 0.000 0.855 207 T N 0.000 114.498 114.554 -0.093 0.000 3.816 207 T HA 0.000 4.355 4.350 0.009 0.000 0.228 207 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 207 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658