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 1qdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEAQTELPQA RIScPEGTNA YRSYcYYFNE DRETWVDADL YcQNMNSGNL DATA SEQUENCE VSVLTQAEGA FVASLIKESG TDDFNVWIGL HDPKKNRAWH WSSGSLVSYK DATA SEQUENCE SWGIGAPSSV NPGYcVSLTS STGFQKWKDV PcEDKFSFVc KFKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 2 E N 0.171 120.369 120.200 -0.003 0.000 2.098 2 E HA 0.483 4.834 4.350 0.001 0.000 0.196 2 E C 0.507 177.105 176.600 -0.004 0.000 0.955 2 E CA 0.748 57.146 56.400 -0.004 0.000 0.936 2 E CB 0.027 29.725 29.700 -0.004 0.000 1.054 2 E HN 0.298 nan 8.360 nan 0.000 0.482 3 A N 0.822 123.639 122.820 -0.004 0.000 2.774 3 A HA 0.578 4.898 4.320 0.001 0.000 0.326 3 A C 0.455 178.035 177.584 -0.005 0.000 1.478 3 A CA 0.496 52.530 52.037 -0.005 0.000 1.099 3 A CB -0.763 18.234 19.000 -0.005 0.000 1.148 3 A HN 0.721 nan 8.150 nan 0.000 0.519 4 Q N 1.336 121.133 119.800 -0.005 0.000 2.673 4 Q HA 0.546 4.886 4.340 0.001 0.000 0.224 4 Q C 0.195 176.191 176.000 -0.006 0.000 1.226 4 Q CA -0.028 55.772 55.803 -0.005 0.000 1.019 4 Q CB -0.304 28.431 28.738 -0.005 0.000 1.312 4 Q HN 1.203 nan 8.270 nan 0.000 0.566 5 T N -2.399 112.151 114.554 -0.007 0.000 2.864 5 T HA 0.693 5.044 4.350 0.001 0.000 0.289 5 T C -0.533 174.162 174.700 -0.008 0.000 1.082 5 T CA -0.844 61.252 62.100 -0.007 0.000 1.009 5 T CB 1.293 70.157 68.868 -0.006 0.000 1.234 5 T HN 0.428 nan 8.240 nan 0.000 0.526 6 E N 0.697 120.892 120.200 -0.008 0.000 2.374 6 E HA 0.307 4.657 4.350 0.001 0.000 0.260 6 E C 0.066 176.660 176.600 -0.010 0.000 1.101 6 E CA -0.389 56.005 56.400 -0.010 0.000 0.907 6 E CB 0.681 30.376 29.700 -0.009 0.000 1.014 6 E HN 0.529 nan 8.360 nan 0.000 0.427 7 L N 3.421 124.636 121.223 -0.013 0.000 2.485 7 L HA 0.082 4.422 4.340 0.001 0.000 0.275 7 L C -1.479 175.385 176.870 -0.011 0.000 1.207 7 L CA -1.231 53.601 54.840 -0.013 0.000 0.855 7 L CB -0.395 41.653 42.059 -0.018 0.000 1.114 7 L HN 0.288 nan 8.230 nan 0.000 0.485 8 P HA 0.176 nan 4.420 nan 0.000 0.276 8 P C 0.216 177.513 177.300 -0.005 0.000 1.252 8 P CA -0.413 62.684 63.100 -0.006 0.000 0.802 8 P CB 0.762 32.460 31.700 -0.004 0.000 1.035 9 Q N 0.831 120.629 119.800 -0.002 0.000 2.234 9 Q HA -0.140 4.201 4.340 0.001 0.000 0.206 9 Q C 2.073 178.076 176.000 0.004 0.000 0.980 9 Q CA 2.450 58.253 55.803 0.000 0.000 0.869 9 Q CB -1.603 27.136 28.738 0.003 0.000 0.912 9 Q HN 0.669 nan 8.270 nan 0.000 0.436 10 A N 0.184 123.008 122.820 0.006 0.000 2.121 10 A HA 0.207 4.528 4.320 0.001 0.000 0.218 10 A C 2.373 179.965 177.584 0.014 0.000 1.154 10 A CA 1.725 53.771 52.037 0.014 0.000 0.679 10 A CB -0.469 18.539 19.000 0.013 0.000 0.795 10 A HN 0.826 nan 8.150 nan 0.000 0.458 11 R N -1.250 119.250 120.500 0.000 0.000 2.334 11 R HA 0.563 4.903 4.340 0.001 0.000 0.216 11 R C 1.458 177.743 176.300 -0.025 0.000 0.905 11 R CA 1.170 57.263 56.100 -0.011 0.000 1.064 11 R CB -1.425 28.865 30.300 -0.017 0.000 1.046 11 R HN 1.029 nan 8.270 nan 0.000 0.508 12 I N -2.428 118.131 120.570 -0.017 0.000 4.471 12 I HA 0.471 4.641 4.170 0.001 0.000 0.326 12 I C 0.961 177.068 176.117 -0.016 0.000 1.300 12 I CA 0.518 61.803 61.300 -0.025 0.000 1.237 12 I CB 0.551 38.538 38.000 -0.021 0.000 1.195 12 I HN 0.235 nan 8.210 nan 0.000 0.427 13 S N -0.015 115.686 115.700 0.001 0.000 2.537 13 S HA 0.597 5.067 4.470 0.001 0.000 0.301 13 S C -0.369 174.250 174.600 0.031 0.000 1.092 13 S CA -0.488 57.721 58.200 0.015 0.000 1.048 13 S CB 1.618 64.830 63.200 0.020 0.000 1.053 13 S HN 0.620 nan 8.310 nan 0.000 0.501 14 c N 4.196 122.823 118.600 0.044 0.000 2.405 14 c HA 0.561 5.131 4.570 0.001 0.000 0.365 14 c C -1.751 172.399 174.090 0.099 0.000 1.233 14 c CA -1.310 55.063 56.329 0.075 0.000 2.230 14 c CB -0.005 42.544 42.510 0.065 0.000 2.443 14 c HN 0.647 nan 8.230 nan 0.000 0.556 15 P HA 0.096 nan 4.420 nan 0.000 0.272 15 P C -0.332 177.020 177.300 0.087 0.000 1.240 15 P CA -0.152 63.010 63.100 0.104 0.000 0.791 15 P CB 0.289 32.056 31.700 0.111 0.000 0.978 16 E N 0.261 120.493 120.200 0.053 0.000 2.608 16 E HA 0.068 4.418 4.350 0.001 0.000 0.259 16 E C 0.962 177.585 176.600 0.037 0.000 0.951 16 E CA 1.080 57.505 56.400 0.041 0.000 0.945 16 E CB -0.584 29.129 29.700 0.021 0.000 0.916 16 E HN 0.787 nan 8.360 nan 0.000 0.477 17 G N 3.092 111.921 108.800 0.048 0.000 2.195 17 G HA2 -0.275 3.685 3.960 0.001 0.000 0.246 17 G HA3 -0.275 3.685 3.960 0.001 0.000 0.246 17 G C 0.251 175.215 174.900 0.106 0.000 0.984 17 G CA 0.526 45.654 45.100 0.046 0.000 0.633 17 G HN 0.892 nan 8.290 nan 0.000 0.525 18 T N -1.720 112.923 114.554 0.149 0.000 2.908 18 T HA 0.707 5.058 4.350 0.001 0.000 0.290 18 T C -0.690 174.143 174.700 0.222 0.000 1.034 18 T CA -0.456 61.797 62.100 0.255 0.000 1.010 18 T CB 2.391 71.462 68.868 0.338 0.000 1.068 18 T HN 0.206 nan 8.240 nan 0.000 0.481 19 N N 0.202 119.074 118.700 0.286 0.000 2.269 19 N HA 0.673 5.414 4.740 0.001 0.000 0.304 19 N C -0.885 174.829 175.510 0.342 0.000 1.072 19 N CA -0.644 52.583 53.050 0.295 0.000 0.802 19 N CB 1.975 40.664 38.487 0.338 0.000 1.348 19 N HN 1.038 nan 8.380 nan 0.000 0.484 20 A N 1.541 124.495 122.820 0.223 0.000 2.327 20 A HA 0.539 4.859 4.320 0.001 0.000 0.283 20 A C -1.400 176.199 177.584 0.025 0.000 1.127 20 A CA -0.017 52.101 52.037 0.136 0.000 0.810 20 A CB 0.011 19.043 19.000 0.053 0.000 1.066 20 A HN 0.722 nan 8.150 nan 0.000 0.492 21 Y N 1.688 121.868 120.300 -0.201 0.000 2.323 21 Y HA 0.416 4.967 4.550 0.001 0.000 0.322 21 Y C 0.292 176.110 175.900 -0.136 0.000 1.133 21 Y CA -0.581 57.222 58.100 -0.495 0.000 1.093 21 Y CB 1.015 38.573 38.460 -1.503 0.000 1.203 21 Y HN 0.898 nan 8.280 nan 0.000 0.427 22 R N 4.841 124.973 120.500 -0.613 0.000 3.092 22 R HA -0.235 4.105 4.340 0.001 0.000 0.245 22 R C 0.363 176.602 176.300 -0.101 0.000 0.881 22 R CA 1.191 57.029 56.100 -0.437 0.000 0.614 22 R CB -1.669 28.231 30.300 -0.668 0.000 1.128 22 R HN 0.966 nan 8.270 nan 0.000 0.483 23 S N -3.229 112.416 115.700 -0.090 0.000 2.857 23 S HA -0.241 4.230 4.470 0.001 0.000 0.268 23 S C -0.230 174.227 174.600 -0.239 0.000 1.297 23 S CA 1.874 59.998 58.200 -0.126 0.000 1.280 23 S CB -0.833 62.288 63.200 -0.132 0.000 1.562 23 S HN 0.567 nan 8.310 nan 0.000 0.661 24 Y N -0.326 119.909 120.300 -0.108 0.000 2.598 24 Y HA 0.622 5.173 4.550 0.001 0.000 0.340 24 Y C 0.517 176.288 175.900 -0.216 0.000 1.038 24 Y CA -0.996 56.974 58.100 -0.216 0.000 1.100 24 Y CB 1.265 39.547 38.460 -0.297 0.000 1.281 24 Y HN 0.255 nan 8.280 nan 0.000 0.488 25 c N 1.678 120.036 118.600 -0.402 0.000 2.456 25 c HA 0.686 5.257 4.570 0.001 0.000 0.325 25 c C -1.173 172.680 174.090 -0.396 0.000 1.217 25 c CA -1.216 54.871 56.329 -0.404 0.000 1.687 25 c CB -0.298 41.692 42.510 -0.868 0.000 2.270 25 c HN 0.616 nan 8.230 nan 0.000 0.499 26 Y N 0.966 121.298 120.300 0.053 0.000 2.545 26 Y HA 0.724 5.274 4.550 0.001 0.000 0.348 26 Y C -0.198 175.883 175.900 0.302 0.000 1.002 26 Y CA -0.834 57.366 58.100 0.166 0.000 1.039 26 Y CB 1.300 39.925 38.460 0.276 0.000 1.271 26 Y HN 0.780 nan 8.280 nan 0.000 0.467 27 Y N -0.401 120.095 120.300 0.327 0.000 2.558 27 Y HA 0.590 5.141 4.550 0.001 0.000 0.333 27 Y C -1.971 174.043 175.900 0.190 0.000 1.125 27 Y CA -2.298 55.941 58.100 0.232 0.000 1.039 27 Y CB 1.135 39.717 38.460 0.204 0.000 1.331 27 Y HN 0.561 nan 8.280 nan 0.000 0.456 28 F N 3.357 123.364 119.950 0.094 0.000 2.410 28 F HA 0.498 5.025 4.527 0.001 0.000 0.349 28 F C -0.621 175.123 175.800 -0.094 0.000 1.117 28 F CA -0.285 57.669 58.000 -0.078 0.000 1.104 28 F CB 0.819 39.740 39.000 -0.133 0.000 1.122 28 F HN 0.800 nan 8.300 nan 0.000 0.483 29 N N 4.749 122.850 118.700 -0.998 0.000 2.446 29 N HA 0.099 4.840 4.740 0.001 0.000 0.265 29 N C 0.191 174.880 175.510 -1.368 0.000 0.975 29 N CA -0.420 51.989 53.050 -1.069 0.000 0.928 29 N CB 1.131 38.870 38.487 -1.246 0.000 1.160 29 N HN 0.845 nan 8.380 nan 0.000 0.495 30 E N 1.907 121.529 120.200 -0.963 0.000 2.494 30 E HA -0.079 4.272 4.350 0.001 0.000 0.193 30 E C -0.565 175.841 176.600 -0.324 0.000 1.074 30 E CA -0.013 56.014 56.400 -0.622 0.000 0.867 30 E CB 0.150 29.674 29.700 -0.292 0.000 0.924 30 E HN 0.566 nan 8.360 nan 0.000 0.502 31 D N 0.630 120.831 120.400 -0.331 0.000 2.424 31 D HA 0.001 4.641 4.640 0.001 0.000 0.244 31 D C -0.716 175.629 176.300 0.076 0.000 1.134 31 D CA 0.033 53.973 54.000 -0.101 0.000 0.881 31 D CB 0.609 41.355 40.800 -0.091 0.000 1.191 31 D HN -0.125 nan 8.370 nan 0.000 0.445 32 R N 3.129 123.700 120.500 0.119 0.000 2.204 32 R HA 0.393 4.733 4.340 0.001 0.000 0.341 32 R C -0.176 176.247 176.300 0.205 0.000 1.035 32 R CA -0.378 55.837 56.100 0.192 0.000 0.887 32 R CB 0.828 31.216 30.300 0.147 0.000 1.114 32 R HN 0.311 nan 8.270 nan 0.000 0.473 33 E N 0.936 121.310 120.200 0.290 0.000 2.369 33 E HA 0.240 4.591 4.350 0.001 0.000 0.270 33 E C -0.259 176.519 176.600 0.297 0.000 0.909 33 E CA -0.694 55.830 56.400 0.207 0.000 0.775 33 E CB 1.825 31.580 29.700 0.092 0.000 1.270 33 E HN 0.579 nan 8.360 nan 0.000 0.445 34 T N -2.212 112.443 114.554 0.169 0.000 2.795 34 T HA -0.010 4.341 4.350 0.001 0.000 0.314 34 T C 1.004 175.682 174.700 -0.038 0.000 1.069 34 T CA -0.309 61.898 62.100 0.179 0.000 1.071 34 T CB 0.673 69.591 68.868 0.084 0.000 0.988 34 T HN 0.726 nan 8.240 nan 0.000 0.543 35 W N 1.303 122.264 121.300 -0.566 0.000 2.335 35 W HA -0.124 4.537 4.660 0.001 0.000 0.311 35 W C 2.060 178.218 176.519 -0.601 0.000 1.213 35 W CA 1.441 58.105 57.345 -1.134 0.000 1.274 35 W CB -0.631 28.026 29.460 -1.339 0.000 1.148 35 W HN 0.492 nan 8.180 nan 0.000 0.498 36 V N 0.923 120.792 119.914 -0.075 0.000 2.343 36 V HA -0.318 3.803 4.120 0.001 0.000 0.247 36 V C 1.922 177.852 176.094 -0.272 0.000 1.051 36 V CA 2.394 64.611 62.300 -0.139 0.000 1.036 36 V CB -0.933 30.910 31.823 0.034 0.000 0.654 36 V HN 0.089 nan 8.190 nan 0.000 0.451 37 D N 0.225 120.501 120.400 -0.206 0.000 2.178 37 D HA -0.070 4.570 4.640 0.001 0.000 0.202 37 D C 2.192 178.303 176.300 -0.315 0.000 0.974 37 D CA 1.472 55.366 54.000 -0.177 0.000 0.841 37 D CB -0.259 40.495 40.800 -0.077 0.000 0.953 37 D HN 0.442 nan 8.370 nan 0.000 0.478 38 A N 0.758 123.241 122.820 -0.561 0.000 1.873 38 A HA -0.201 4.120 4.320 0.001 0.000 0.215 38 A C 1.994 179.107 177.584 -0.784 0.000 1.186 38 A CA 1.899 53.292 52.037 -1.074 0.000 0.616 38 A CB -0.649 17.599 19.000 -1.252 0.000 0.823 38 A HN 0.139 nan 8.150 nan 0.000 0.442 39 D N -0.343 119.608 120.400 -0.748 0.000 2.144 39 D HA -0.103 4.538 4.640 0.001 0.000 0.199 39 D C 1.830 177.942 176.300 -0.312 0.000 0.984 39 D CA 1.045 54.694 54.000 -0.584 0.000 0.834 39 D CB -0.160 40.135 40.800 -0.841 0.000 0.955 39 D HN 0.420 nan 8.370 nan 0.000 0.465 40 L N -0.558 120.510 121.223 -0.258 0.000 2.083 40 L HA -0.162 4.179 4.340 0.001 0.000 0.209 40 L C 2.164 178.992 176.870 -0.069 0.000 1.083 40 L CA 1.023 55.782 54.840 -0.136 0.000 0.752 40 L CB -0.579 41.417 42.059 -0.105 0.000 0.899 40 L HN 0.216 nan 8.230 nan 0.000 0.433 41 Y N 0.152 120.360 120.300 -0.153 0.000 2.128 41 Y HA -0.342 4.208 4.550 0.001 0.000 0.284 41 Y C 2.738 178.657 175.900 0.032 0.000 1.154 41 Y CA 1.887 59.971 58.100 -0.026 0.000 1.149 41 Y CB -0.372 38.125 38.460 0.062 0.000 0.976 41 Y HN 0.173 nan 8.280 nan 0.000 0.505 42 c N 0.553 119.270 118.600 0.195 0.000 2.425 42 c HA -0.214 4.357 4.570 0.001 0.000 0.277 42 c C 2.568 176.664 174.090 0.010 0.000 1.280 42 c CA 1.377 57.800 56.329 0.156 0.000 1.744 42 c CB -1.242 41.319 42.510 0.085 0.000 1.989 42 c HN 0.635 nan 8.230 nan 0.000 0.491 43 Q N 0.711 120.480 119.800 -0.051 0.000 2.119 43 Q HA -0.128 4.213 4.340 0.001 0.000 0.201 43 Q C 1.868 177.807 176.000 -0.101 0.000 0.972 43 Q CA 1.130 56.894 55.803 -0.065 0.000 0.847 43 Q CB -0.231 28.465 28.738 -0.071 0.000 0.903 43 Q HN 0.670 nan 8.270 nan 0.000 0.433 44 N N -0.303 118.309 118.700 -0.148 0.000 2.309 44 N HA -0.050 4.690 4.740 0.001 0.000 0.182 44 N C 0.032 175.402 175.510 -0.233 0.000 1.018 44 N CA 0.862 53.800 53.050 -0.188 0.000 0.876 44 N CB 0.190 38.545 38.487 -0.220 0.000 0.972 44 N HN 0.199 nan 8.380 nan 0.000 0.434 45 M N 0.843 120.281 119.600 -0.271 0.000 2.080 45 M HA 0.205 4.685 4.480 0.001 0.000 0.350 45 M C -0.088 175.995 176.300 -0.362 0.000 1.143 45 M CA -0.215 54.907 55.300 -0.298 0.000 1.064 45 M CB -0.292 32.131 32.600 -0.295 0.000 1.429 45 M HN 0.085 nan 8.290 nan 0.000 0.418 46 N N 0.394 118.878 118.700 -0.361 0.000 2.747 46 N HA -0.179 4.561 4.740 0.001 0.000 0.249 46 N C -0.713 174.661 175.510 -0.226 0.000 1.107 46 N CA 0.654 53.458 53.050 -0.410 0.000 0.707 46 N CB -1.231 36.686 38.487 -0.951 0.000 1.054 46 N HN 0.782 nan 8.380 nan 0.000 0.555 47 S N -1.737 113.884 115.700 -0.131 0.000 3.524 47 S HA -0.156 4.315 4.470 0.001 0.000 0.377 47 S C 0.953 175.573 174.600 0.034 0.000 0.949 47 S CA 0.664 58.839 58.200 -0.042 0.000 1.264 47 S CB -1.278 61.908 63.200 -0.024 0.000 0.918 47 S HN 0.845 nan 8.310 nan 0.000 0.517 48 G N 0.429 109.258 108.800 0.049 0.000 2.702 48 G HA2 0.773 4.734 3.960 0.001 0.000 0.254 48 G HA3 0.773 4.734 3.960 0.001 0.000 0.254 48 G C -0.337 174.598 174.900 0.058 0.000 1.380 48 G CA -0.771 44.410 45.100 0.136 0.000 1.042 48 G HN 0.483 nan 8.290 nan 0.000 0.557 49 N N -2.392 116.333 118.700 0.043 0.000 2.825 49 N HA 0.355 5.096 4.740 0.001 0.000 0.253 49 N C -0.857 174.632 175.510 -0.034 0.000 1.426 49 N CA -0.822 52.218 53.050 -0.018 0.000 0.851 49 N CB 2.005 40.490 38.487 -0.003 0.000 1.470 49 N HN 0.336 nan 8.380 nan 0.000 0.517 50 L N 1.061 122.223 121.223 -0.101 0.000 2.529 50 L HA 0.058 4.399 4.340 0.001 0.000 0.287 50 L C 0.433 177.313 176.870 0.017 0.000 1.241 50 L CA 0.008 54.812 54.840 -0.060 0.000 0.857 50 L CB 0.302 42.253 42.059 -0.180 0.000 1.113 50 L HN 0.343 nan 8.230 nan 0.000 0.504 51 V N 3.433 123.377 119.914 0.049 0.000 2.694 51 V HA -0.031 4.089 4.120 0.001 0.000 0.306 51 V C 0.377 176.412 176.094 -0.099 0.000 1.054 51 V CA 0.158 62.458 62.300 0.000 0.000 1.161 51 V CB 1.294 33.178 31.823 0.102 0.000 0.916 51 V HN 0.780 nan 8.190 nan 0.000 0.490 52 S N 5.316 120.788 115.700 -0.379 0.000 2.437 52 S HA 0.518 4.989 4.470 0.001 0.000 0.305 52 S C -0.527 173.547 174.600 -0.876 0.000 1.109 52 S CA -0.542 56.981 58.200 -1.128 0.000 1.099 52 S CB 1.565 64.119 63.200 -1.076 0.000 1.004 52 S HN 0.637 nan 8.310 nan 0.000 0.475 53 V N 5.586 124.938 119.914 -0.936 0.000 2.304 53 V HA 0.263 4.384 4.120 0.001 0.000 0.269 53 V C 0.503 176.612 176.094 0.026 0.000 1.036 53 V CA -0.220 61.993 62.300 -0.146 0.000 0.840 53 V CB 0.388 32.391 31.823 0.299 0.000 1.036 53 V HN 0.875 nan 8.190 nan 0.000 0.466 54 L N 3.606 124.786 121.223 -0.071 0.000 2.616 54 L HA 0.270 4.610 4.340 0.001 0.000 0.229 54 L C 0.935 177.824 176.870 0.032 0.000 1.110 54 L CA 0.347 55.205 54.840 0.031 0.000 0.884 54 L CB 0.412 42.427 42.059 -0.072 0.000 1.115 54 L HN 0.809 nan 8.230 nan 0.000 0.481 55 T N -5.754 108.694 114.554 -0.176 0.000 2.843 55 T HA 0.147 4.498 4.350 0.001 0.000 0.302 55 T C 0.274 174.470 174.700 -0.840 0.000 1.232 55 T CA -0.633 61.267 62.100 -0.334 0.000 1.009 55 T CB 2.400 71.189 68.868 -0.131 0.000 1.254 55 T HN -0.056 nan 8.240 nan 0.000 0.504 56 Q N 0.314 119.630 119.800 -0.806 0.000 2.084 56 Q HA -0.073 4.267 4.340 0.001 0.000 0.202 56 Q C 2.331 178.140 176.000 -0.319 0.000 0.978 56 Q CA 1.897 57.306 55.803 -0.656 0.000 0.844 56 Q CB -0.630 27.986 28.738 -0.204 0.000 0.898 56 Q HN 0.881 nan 8.270 nan 0.000 0.426 57 A N 0.642 123.349 122.820 -0.189 0.000 1.933 57 A HA -0.235 4.086 4.320 0.001 0.000 0.218 57 A C 1.846 179.322 177.584 -0.180 0.000 1.175 57 A CA 1.624 53.604 52.037 -0.096 0.000 0.628 57 A CB -0.590 18.428 19.000 0.030 0.000 0.814 57 A HN 0.593 nan 8.150 nan 0.000 0.444 58 E N -0.526 119.568 120.200 -0.177 0.000 2.072 58 E HA -0.094 4.256 4.350 0.001 0.000 0.191 58 E C 2.057 178.547 176.600 -0.182 0.000 0.985 58 E CA 0.926 57.182 56.400 -0.239 0.000 0.801 58 E CB -0.403 29.264 29.700 -0.054 0.000 0.750 58 E HN 0.513 nan 8.360 nan 0.000 0.452 59 G N 0.669 109.379 108.800 -0.151 0.000 2.418 59 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 59 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 59 G C 1.627 176.502 174.900 -0.042 0.000 1.158 59 G CA 0.907 45.999 45.100 -0.014 0.000 0.771 59 G HN 0.408 nan 8.290 nan 0.000 0.545 60 A N 0.345 123.110 122.820 -0.092 0.000 1.898 60 A HA 0.100 4.420 4.320 0.001 0.000 0.216 60 A C 2.153 179.653 177.584 -0.141 0.000 1.181 60 A CA 1.528 53.513 52.037 -0.087 0.000 0.620 60 A CB -0.532 18.424 19.000 -0.073 0.000 0.819 60 A HN 0.411 nan 8.150 nan 0.000 0.442 61 F N 0.840 120.562 119.950 -0.380 0.000 2.102 61 F HA -0.169 4.358 4.527 0.001 0.000 0.298 61 F C 2.213 177.782 175.800 -0.383 0.000 1.105 61 F CA 2.105 59.809 58.000 -0.494 0.000 1.239 61 F CB -0.397 38.009 39.000 -0.989 0.000 0.991 61 F HN 0.024 nan 8.300 nan 0.000 0.474 62 V N 0.682 120.375 119.914 -0.368 0.000 2.343 62 V HA -0.307 3.814 4.120 0.001 0.000 0.247 62 V C 2.765 178.680 176.094 -0.299 0.000 1.051 62 V CA 1.770 63.873 62.300 -0.328 0.000 1.036 62 V CB -1.616 30.162 31.823 -0.076 0.000 0.654 62 V HN 0.517 nan 8.190 nan 0.000 0.451 63 A N 0.689 123.404 122.820 -0.176 0.000 1.902 63 A HA -0.238 4.082 4.320 0.001 0.000 0.217 63 A C 2.590 180.058 177.584 -0.193 0.000 1.181 63 A CA 2.449 54.429 52.037 -0.096 0.000 0.623 63 A CB -0.825 18.188 19.000 0.021 0.000 0.818 63 A HN 0.689 nan 8.150 nan 0.000 0.443 64 S N -0.423 115.118 115.700 -0.266 0.000 2.368 64 S HA -0.148 4.323 4.470 0.001 0.000 0.225 64 S C 1.905 176.288 174.600 -0.362 0.000 1.030 64 S CA 1.453 59.487 58.200 -0.276 0.000 0.999 64 S CB -0.634 62.402 63.200 -0.273 0.000 0.844 64 S HN 0.432 nan 8.310 nan 0.000 0.459 65 L N 1.497 122.403 121.223 -0.528 0.000 2.042 65 L HA 0.093 4.433 4.340 0.001 0.000 0.210 65 L C 2.280 178.894 176.870 -0.426 0.000 1.076 65 L CA 1.624 56.173 54.840 -0.485 0.000 0.749 65 L CB -0.597 41.106 42.059 -0.594 0.000 0.893 65 L HN 0.407 nan 8.230 nan 0.000 0.432 66 I N -0.851 119.393 120.570 -0.543 0.000 2.202 66 I HA -0.298 3.873 4.170 0.001 0.000 0.242 66 I C 2.458 178.177 176.117 -0.662 0.000 1.091 66 I CA 1.297 62.076 61.300 -0.868 0.000 1.368 66 I CB -0.438 36.847 38.000 -1.192 0.000 1.058 66 I HN 0.202 nan 8.210 nan 0.000 0.410 67 K N 0.737 120.903 120.400 -0.391 0.000 2.063 67 K HA -0.206 4.114 4.320 0.001 0.000 0.208 67 K C 1.944 178.433 176.600 -0.185 0.000 1.048 67 K CA 1.524 57.696 56.287 -0.191 0.000 0.928 67 K CB -0.197 32.258 32.500 -0.075 0.000 0.713 67 K HN 0.394 nan 8.250 nan 0.000 0.442 68 E N 0.503 120.584 120.200 -0.197 0.000 2.268 68 E HA -0.127 4.224 4.350 0.001 0.000 0.195 68 E C 1.946 178.471 176.600 -0.125 0.000 0.995 68 E CA 1.148 57.463 56.400 -0.142 0.000 0.836 68 E CB 0.026 29.643 29.700 -0.138 0.000 0.763 68 E HN 0.305 nan 8.360 nan 0.000 0.491 69 S N -0.536 115.058 115.700 -0.176 0.000 2.447 69 S HA -0.025 4.445 4.470 0.001 0.000 0.233 69 S C 1.807 176.360 174.600 -0.078 0.000 1.006 69 S CA 0.746 58.882 58.200 -0.106 0.000 0.957 69 S CB -0.043 63.080 63.200 -0.127 0.000 0.773 69 S HN 0.374 nan 8.310 nan 0.000 0.507 70 G N 0.486 109.221 108.800 -0.109 0.000 2.159 70 G HA2 -0.273 3.688 3.960 0.001 0.000 0.256 70 G HA3 -0.273 3.688 3.960 0.001 0.000 0.256 70 G C 0.221 175.079 174.900 -0.070 0.000 0.977 70 G CA 0.472 45.529 45.100 -0.072 0.000 0.652 70 G HN 0.874 nan 8.290 nan 0.000 0.531 71 T N 0.165 114.655 114.554 -0.106 0.000 2.937 71 T HA 0.337 4.687 4.350 0.001 0.000 0.316 71 T C 0.997 175.646 174.700 -0.086 0.000 1.079 71 T CA 0.849 62.908 62.100 -0.069 0.000 1.131 71 T CB 0.286 69.100 68.868 -0.091 0.000 1.000 71 T HN 0.160 nan 8.240 nan 0.000 0.549 72 D N 2.314 122.656 120.400 -0.097 0.000 2.340 72 D HA 0.110 4.750 4.640 0.001 0.000 0.217 72 D C -0.144 175.937 176.300 -0.365 0.000 1.081 72 D CA -0.113 53.769 54.000 -0.197 0.000 0.842 72 D CB 0.238 40.939 40.800 -0.165 0.000 0.934 72 D HN 0.551 nan 8.370 nan 0.000 0.511 73 D N -0.234 120.046 120.400 -0.199 0.000 2.423 73 D HA 0.018 4.659 4.640 0.001 0.000 0.238 73 D C 0.984 177.142 176.300 -0.237 0.000 1.142 73 D CA 0.048 53.937 54.000 -0.184 0.000 0.884 73 D CB 0.679 41.498 40.800 0.032 0.000 1.199 73 D HN 0.020 nan 8.370 nan 0.000 0.438 74 F N -0.134 119.828 119.950 0.020 0.000 2.446 74 F HA 0.128 4.656 4.527 0.001 0.000 0.292 74 F C 1.089 176.819 175.800 -0.117 0.000 1.096 74 F CA 0.173 58.141 58.000 -0.053 0.000 1.438 74 F CB 0.370 39.318 39.000 -0.087 0.000 1.107 74 F HN 0.084 nan 8.300 nan 0.000 0.546 75 N N 0.214 118.836 118.700 -0.130 0.000 2.295 75 N HA 0.458 5.198 4.740 0.001 0.000 0.293 75 N C -1.564 173.682 175.510 -0.440 0.000 1.040 75 N CA -0.118 52.633 53.050 -0.498 0.000 0.840 75 N CB 3.269 40.847 38.487 -1.515 0.000 1.468 75 N HN -0.311 nan 8.380 nan 0.000 0.478 76 V N 1.911 121.730 119.914 -0.159 0.000 2.531 76 V HA 0.390 4.511 4.120 0.001 0.000 0.301 76 V C -0.560 175.645 176.094 0.185 0.000 1.034 76 V CA -0.899 61.426 62.300 0.043 0.000 0.865 76 V CB 1.562 33.446 31.823 0.101 0.000 0.995 76 V HN 0.577 nan 8.190 nan 0.000 0.424 77 W N 5.212 126.715 121.300 0.339 0.000 2.190 77 W HA 0.569 5.229 4.660 0.001 0.000 0.330 77 W C 0.397 177.068 176.519 0.253 0.000 1.299 77 W CA -0.342 57.212 57.345 0.349 0.000 1.215 77 W CB 0.723 30.391 29.460 0.345 0.000 1.147 77 W HN 0.582 nan 8.180 nan 0.000 0.563 78 I N -0.528 120.376 120.570 0.556 0.000 3.067 78 I HA 0.736 4.907 4.170 0.001 0.000 0.312 78 I C 1.005 177.412 176.117 0.484 0.000 1.073 78 I CA -1.223 60.305 61.300 0.381 0.000 1.016 78 I CB 1.676 39.814 38.000 0.230 0.000 1.227 78 I HN 0.544 nan 8.210 nan 0.000 0.456 79 G N 2.040 111.155 108.800 0.524 0.000 3.061 79 G HA2 0.177 4.138 3.960 0.001 0.000 0.208 79 G HA3 0.177 4.138 3.960 0.001 0.000 0.208 79 G C 0.025 175.360 174.900 0.725 0.000 1.175 79 G CA 0.047 45.514 45.100 0.611 0.000 0.812 79 G HN 0.392 nan 8.290 nan 0.000 0.523 80 L N 1.540 122.960 121.223 0.330 0.000 2.292 80 L HA 0.596 4.937 4.340 0.001 0.000 0.284 80 L C 0.074 177.071 176.870 0.212 0.000 1.065 80 L CA -0.876 53.895 54.840 -0.115 0.000 0.806 80 L CB 0.932 42.474 42.059 -0.862 0.000 1.175 80 L HN 0.528 nan 8.230 nan 0.000 0.431 81 H N 0.115 119.228 119.070 0.073 0.000 2.990 81 H HA 0.506 5.062 4.556 0.001 0.000 0.336 81 H C -1.615 173.721 175.328 0.013 0.000 1.306 81 H CA -1.088 54.927 56.048 -0.055 0.000 1.118 81 H CB 1.361 30.680 29.762 -0.738 0.000 1.856 81 H HN 0.414 nan 8.280 nan 0.000 0.538 82 D N 2.082 122.270 120.400 -0.354 0.000 2.460 82 D HA 0.213 4.854 4.640 0.001 0.000 0.268 82 D C -1.655 174.352 176.300 -0.488 0.000 1.153 82 D CA -2.814 50.807 54.000 -0.631 0.000 0.929 82 D CB 1.247 41.484 40.800 -0.938 0.000 1.015 82 D HN 0.389 nan 8.370 nan 0.000 0.502 83 P HA -0.093 nan 4.420 nan 0.000 0.221 83 P C 0.507 177.623 177.300 -0.307 0.000 1.150 83 P CA 0.802 63.659 63.100 -0.404 0.000 0.800 83 P CB 0.418 31.873 31.700 -0.409 0.000 0.787 84 K N -0.200 120.023 120.400 -0.296 0.000 2.372 84 K HA 0.144 4.465 4.320 0.001 0.000 0.200 84 K C 0.331 176.756 176.600 -0.292 0.000 1.022 84 K CA -0.219 55.920 56.287 -0.247 0.000 1.125 84 K CB 0.122 32.516 32.500 -0.176 0.000 0.855 84 K HN -0.039 nan 8.250 nan 0.000 0.524 85 K N 1.432 121.589 120.400 -0.405 0.000 3.071 85 K HA -0.165 4.155 4.320 0.001 0.000 0.265 85 K C -0.142 176.337 176.600 -0.202 0.000 1.060 85 K CA 0.983 56.994 56.287 -0.461 0.000 0.767 85 K CB -1.427 30.657 32.500 -0.694 0.000 1.241 85 K HN 0.385 nan 8.250 nan 0.000 0.486 86 N N -0.303 118.272 118.700 -0.208 0.000 2.238 86 N HA 0.122 4.863 4.740 0.001 0.000 0.235 86 N C -0.276 175.127 175.510 -0.179 0.000 1.209 86 N CA -0.463 52.498 53.050 -0.149 0.000 0.879 86 N CB 0.631 39.043 38.487 -0.126 0.000 1.136 86 N HN 0.153 nan 8.380 nan 0.000 0.517 87 R N -0.527 119.794 120.500 -0.298 0.000 3.423 87 R HA -0.152 4.189 4.340 0.001 0.000 0.271 87 R C -0.861 175.175 176.300 -0.440 0.000 1.093 87 R CA 0.811 56.664 56.100 -0.412 0.000 0.730 87 R CB -2.451 27.775 30.300 -0.123 0.000 1.190 87 R HN 0.555 nan 8.270 nan 0.000 0.437 88 A N 0.067 122.580 122.820 -0.512 0.000 2.293 88 A HA 0.593 4.914 4.320 0.001 0.000 0.312 88 A C -0.675 176.645 177.584 -0.440 0.000 1.309 88 A CA -0.586 51.250 52.037 -0.334 0.000 0.839 88 A CB 0.315 19.224 19.000 -0.152 0.000 1.155 88 A HN 0.315 nan 8.150 nan 0.000 0.501 89 W N 1.847 123.052 121.300 -0.159 0.000 2.315 89 W HA 0.558 5.219 4.660 0.001 0.000 0.316 89 W C 0.444 176.707 176.519 -0.427 0.000 1.211 89 W CA 0.341 57.572 57.345 -0.189 0.000 1.201 89 W CB 0.812 30.234 29.460 -0.064 0.000 1.184 89 W HN 0.558 nan 8.180 nan 0.000 0.544 90 H N 0.532 119.607 119.070 0.008 0.000 2.851 90 H HA 0.181 4.737 4.556 0.001 0.000 0.372 90 H C -1.258 174.108 175.328 0.062 0.000 1.158 90 H CA -1.538 54.515 56.048 0.009 0.000 1.159 90 H CB 1.302 31.074 29.762 0.016 0.000 1.757 90 H HN 0.436 nan 8.280 nan 0.000 0.546 91 W N 1.594 123.121 121.300 0.379 0.000 2.315 91 W HA 0.074 4.735 4.660 0.001 0.000 0.316 91 W C 1.688 178.414 176.519 0.345 0.000 1.211 91 W CA -0.291 57.247 57.345 0.323 0.000 1.201 91 W CB 1.024 30.606 29.460 0.204 0.000 1.184 91 W HN 0.663 nan 8.180 nan 0.000 0.544 92 S N -0.317 115.737 115.700 0.590 0.000 2.419 92 S HA -0.245 4.226 4.470 0.001 0.000 0.233 92 S C 1.801 176.558 174.600 0.261 0.000 1.016 92 S CA 1.466 59.890 58.200 0.375 0.000 0.974 92 S CB -0.767 62.544 63.200 0.184 0.000 0.786 92 S HN 0.537 nan 8.310 nan 0.000 0.492 93 S N 0.546 116.400 115.700 0.258 0.000 2.515 93 S HA 0.363 4.834 4.470 0.001 0.000 0.231 93 S C 1.761 176.471 174.600 0.183 0.000 0.987 93 S CA 0.735 59.033 58.200 0.164 0.000 0.936 93 S CB -0.769 62.486 63.200 0.091 0.000 0.766 93 S HN 1.535 nan 8.310 nan 0.000 0.528 94 G N 0.373 109.332 108.800 0.265 0.000 2.194 94 G HA2 -0.244 3.717 3.960 0.001 0.000 0.236 94 G HA3 -0.244 3.717 3.960 0.001 0.000 0.236 94 G C 0.212 175.264 174.900 0.252 0.000 0.987 94 G CA 0.075 45.320 45.100 0.241 0.000 0.635 94 G HN 0.657 nan 8.290 nan 0.000 0.520 95 S N 0.655 116.506 115.700 0.251 0.000 2.573 95 S HA 0.514 4.985 4.470 0.001 0.000 0.277 95 S C 0.994 175.808 174.600 0.357 0.000 1.346 95 S CA -0.283 58.044 58.200 0.211 0.000 1.034 95 S CB 0.810 64.036 63.200 0.044 0.000 0.879 95 S HN 0.459 nan 8.310 nan 0.000 0.528 96 L N 1.610 122.997 121.223 0.274 0.000 2.473 96 L HA 0.182 4.523 4.340 0.001 0.000 0.268 96 L C -0.118 177.005 176.870 0.421 0.000 1.215 96 L CA -0.567 54.448 54.840 0.292 0.000 0.823 96 L CB 0.218 42.394 42.059 0.195 0.000 1.099 96 L HN 0.340 nan 8.230 nan 0.000 0.483 97 V N 1.596 121.730 119.914 0.367 0.000 2.276 97 V HA 0.022 4.142 4.120 0.001 0.000 0.249 97 V C 1.002 177.293 176.094 0.329 0.000 1.160 97 V CA 0.285 62.840 62.300 0.425 0.000 1.042 97 V CB 0.294 32.253 31.823 0.227 0.000 1.224 97 V HN 0.955 nan 8.190 nan 0.000 0.496 98 S N 2.710 118.626 115.700 0.360 0.000 2.535 98 S HA 0.222 4.692 4.470 0.001 0.000 0.214 98 S C -0.041 174.748 174.600 0.316 0.000 0.980 98 S CA -0.116 58.245 58.200 0.268 0.000 0.907 98 S CB -0.024 63.300 63.200 0.207 0.000 0.790 98 S HN 0.646 nan 8.310 nan 0.000 0.510 99 Y N 2.041 122.476 120.300 0.226 0.000 2.513 99 Y HA 0.559 5.109 4.550 0.001 0.000 0.340 99 Y C -1.517 174.473 175.900 0.150 0.000 1.055 99 Y CA -1.056 57.139 58.100 0.159 0.000 1.020 99 Y CB 1.268 39.826 38.460 0.163 0.000 1.301 99 Y HN 0.175 nan 8.280 nan 0.000 0.453 100 K N 2.260 122.153 120.400 -0.844 0.000 2.477 100 K HA 0.720 5.041 4.320 0.001 0.000 0.255 100 K C -1.487 174.080 176.600 -1.723 0.000 0.952 100 K CA -1.100 54.506 56.287 -1.136 0.000 0.826 100 K CB 2.200 34.380 32.500 -0.534 0.000 1.331 100 K HN 0.441 nan 8.250 nan 0.000 0.437 101 S N 2.130 116.424 115.700 -2.343 0.000 2.598 101 S HA 0.241 4.711 4.470 0.001 0.000 0.209 101 S C -1.451 172.412 174.600 -1.229 0.000 1.029 101 S CA -0.859 56.371 58.200 -1.617 0.000 1.172 101 S CB -0.184 62.145 63.200 -1.452 0.000 1.427 101 S HN 0.578 nan 8.310 nan 0.000 0.418 102 W N 1.667 122.583 121.300 -0.639 0.000 2.210 102 W HA 0.469 5.130 4.660 0.001 0.000 0.330 102 W C 1.331 177.736 176.519 -0.191 0.000 1.334 102 W CA -0.113 57.067 57.345 -0.275 0.000 1.227 102 W CB 0.398 29.742 29.460 -0.193 0.000 1.178 102 W HN 0.550 nan 8.180 nan 0.000 0.560 103 G N 2.330 111.244 108.800 0.190 0.000 2.621 103 G HA2 0.366 4.326 3.960 0.001 0.000 0.271 103 G HA3 0.366 4.326 3.960 0.001 0.000 0.271 103 G C -0.427 174.518 174.900 0.075 0.000 1.236 103 G CA -1.056 44.098 45.100 0.090 0.000 0.958 103 G HN 0.502 nan 8.290 nan 0.000 0.512 104 I N 0.992 121.580 120.570 0.030 0.000 2.741 104 I HA 0.138 4.309 4.170 0.001 0.000 0.288 104 I C 1.586 177.706 176.117 0.006 0.000 1.192 104 I CA 1.827 63.133 61.300 0.009 0.000 1.426 104 I CB 0.323 38.321 38.000 -0.003 0.000 1.367 104 I HN 0.898 nan 8.210 nan 0.000 0.563 105 G N 4.272 113.063 108.800 -0.015 0.000 2.159 105 G HA2 -0.184 3.776 3.960 0.001 0.000 0.256 105 G HA3 -0.184 3.776 3.960 0.001 0.000 0.256 105 G C 0.171 175.037 174.900 -0.057 0.000 0.977 105 G CA 0.024 45.104 45.100 -0.033 0.000 0.652 105 G HN 1.013 nan 8.290 nan 0.000 0.531 106 A N 0.422 123.207 122.820 -0.059 0.000 2.320 106 A HA 0.899 5.220 4.320 0.001 0.000 0.334 106 A C -2.013 175.277 177.584 -0.489 0.000 1.147 106 A CA -1.361 50.588 52.037 -0.146 0.000 0.820 106 A CB 1.393 20.450 19.000 0.095 0.000 1.218 106 A HN 0.192 nan 8.150 nan 0.000 0.482 107 P HA 0.119 nan 4.420 nan 0.000 0.268 107 P C 0.018 177.169 177.300 -0.248 0.000 1.205 107 P CA 0.145 62.889 63.100 -0.593 0.000 0.771 107 P CB 0.838 32.143 31.700 -0.659 0.000 0.858 108 S N 1.198 116.820 115.700 -0.131 0.000 2.580 108 S HA 0.212 4.682 4.470 0.001 0.000 0.274 108 S C 1.320 175.875 174.600 -0.074 0.000 1.329 108 S CA 0.028 58.177 58.200 -0.086 0.000 1.036 108 S CB 0.040 63.205 63.200 -0.057 0.000 0.919 108 S HN 0.524 nan 8.310 nan 0.000 0.515 109 S N 3.047 118.711 115.700 -0.060 0.000 2.505 109 S HA 0.097 4.568 4.470 0.001 0.000 0.216 109 S C 1.234 175.812 174.600 -0.036 0.000 1.018 109 S CA 0.038 58.212 58.200 -0.045 0.000 0.911 109 S CB 0.097 63.273 63.200 -0.039 0.000 0.818 109 S HN 0.482 nan 8.310 nan 0.000 0.497 110 V N 1.949 121.841 119.914 -0.036 0.000 3.354 110 V HA 0.311 4.431 4.120 0.001 0.000 0.258 110 V C 0.614 176.693 176.094 -0.025 0.000 1.159 110 V CA 0.729 63.014 62.300 -0.026 0.000 1.125 110 V CB -0.368 31.441 31.823 -0.023 0.000 0.774 110 V HN 0.571 nan 8.190 nan 0.000 0.464 111 N N 0.798 119.475 118.700 -0.038 0.000 2.785 111 N HA 0.162 4.903 4.740 0.001 0.000 0.224 111 N C -3.017 172.443 175.510 -0.082 0.000 1.448 111 N CA -0.557 52.468 53.050 -0.041 0.000 0.748 111 N CB 1.668 40.141 38.487 -0.023 0.000 1.385 111 N HN 0.182 nan 8.380 nan 0.000 0.538 112 P HA 0.219 nan 4.420 nan 0.000 0.271 112 P C 0.292 177.297 177.300 -0.491 0.000 1.220 112 P CA 0.084 63.018 63.100 -0.277 0.000 0.768 112 P CB 1.104 32.618 31.700 -0.309 0.000 0.848 113 G N 1.302 109.891 108.800 -0.351 0.000 2.410 113 G HA2 0.417 4.377 3.960 0.001 0.000 0.330 113 G HA3 0.417 4.377 3.960 0.001 0.000 0.330 113 G C -0.604 174.082 174.900 -0.356 0.000 1.142 113 G CA -0.517 44.416 45.100 -0.279 0.000 0.902 113 G HN 0.470 nan 8.290 nan 0.000 0.491 114 Y N -0.673 119.707 120.300 0.135 0.000 2.481 114 Y HA 0.310 4.861 4.550 0.001 0.000 0.247 114 Y C 1.066 177.001 175.900 0.059 0.000 1.151 114 Y CA -0.641 57.480 58.100 0.036 0.000 1.238 114 Y CB 0.801 39.201 38.460 -0.099 0.000 1.179 114 Y HN 0.394 nan 8.280 nan 0.000 0.524 115 c N 0.102 118.826 118.600 0.206 0.000 2.889 115 c HA 0.782 5.353 4.570 0.001 0.000 0.307 115 c C -0.229 174.085 174.090 0.374 0.000 1.251 115 c CA -1.065 55.276 56.329 0.020 0.000 1.593 115 c CB 1.849 44.114 42.510 -0.409 0.000 2.104 115 c HN -0.102 nan 8.230 nan 0.000 0.476 116 V N 2.525 122.671 119.914 0.387 0.000 2.604 116 V HA 0.744 4.864 4.120 0.001 0.000 0.305 116 V C -0.011 176.386 176.094 0.506 0.000 1.043 116 V CA -0.161 62.349 62.300 0.350 0.000 0.888 116 V CB 1.903 33.699 31.823 -0.045 0.000 0.995 116 V HN 1.047 nan 8.190 nan 0.000 0.429 117 S N 4.683 120.603 115.700 0.366 0.000 2.600 117 S HA 0.821 5.292 4.470 0.001 0.000 0.300 117 S C -0.837 173.863 174.600 0.167 0.000 1.087 117 S CA -0.877 57.474 58.200 0.253 0.000 0.965 117 S CB 1.608 64.824 63.200 0.025 0.000 1.089 117 S HN 0.479 nan 8.310 nan 0.000 0.496 118 L N 2.228 123.558 121.223 0.179 0.000 2.350 118 L HA 0.507 4.848 4.340 0.001 0.000 0.275 118 L C 0.588 177.581 176.870 0.206 0.000 1.099 118 L CA -0.526 54.471 54.840 0.261 0.000 0.808 118 L CB 1.378 43.644 42.059 0.345 0.000 1.149 118 L HN 0.955 nan 8.230 nan 0.000 0.442 119 T N -2.507 112.114 114.554 0.111 0.000 2.824 119 T HA 0.208 4.559 4.350 0.001 0.000 0.280 119 T C 0.978 175.428 174.700 -0.416 0.000 0.995 119 T CA -0.314 61.749 62.100 -0.062 0.000 1.009 119 T CB 1.703 70.553 68.868 -0.030 0.000 0.955 119 T HN 0.668 nan 8.240 nan 0.000 0.452 120 S N 2.378 117.730 115.700 -0.580 0.000 2.419 120 S HA -0.118 4.353 4.470 0.001 0.000 0.233 120 S C 1.941 176.233 174.600 -0.513 0.000 1.016 120 S CA 0.947 58.532 58.200 -1.024 0.000 0.974 120 S CB -0.903 61.979 63.200 -0.529 0.000 0.786 120 S HN 0.654 nan 8.310 nan 0.000 0.492 121 S N 1.754 117.308 115.700 -0.243 0.000 2.447 121 S HA -0.031 4.440 4.470 0.001 0.000 0.233 121 S C 1.821 176.332 174.600 -0.148 0.000 1.006 121 S CA 1.376 59.491 58.200 -0.142 0.000 0.957 121 S CB -0.526 62.628 63.200 -0.077 0.000 0.773 121 S HN 0.943 nan 8.310 nan 0.000 0.507 122 T N -1.817 112.629 114.554 -0.180 0.000 3.186 122 T HA 0.472 4.822 4.350 0.001 0.000 0.257 122 T C 1.185 175.798 174.700 -0.146 0.000 1.029 122 T CA 0.433 62.458 62.100 -0.124 0.000 0.916 122 T CB 0.211 69.038 68.868 -0.068 0.000 1.041 122 T HN 0.422 nan 8.240 nan 0.000 0.562 123 G N 1.536 110.182 108.800 -0.257 0.000 2.179 123 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 123 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 123 G C 0.407 175.258 174.900 -0.082 0.000 1.010 123 G CA -0.180 44.801 45.100 -0.199 0.000 0.736 123 G HN 0.783 nan 8.290 nan 0.000 0.513 124 F N -2.300 117.635 119.950 -0.024 0.000 3.018 124 F HA -0.262 4.266 4.527 0.001 0.000 0.287 124 F C 1.616 177.442 175.800 0.043 0.000 0.813 124 F CA 1.679 59.675 58.000 -0.006 0.000 1.209 124 F CB -1.747 37.213 39.000 -0.066 0.000 1.321 124 F HN 0.476 nan 8.300 nan 0.000 0.477 125 Q N -0.843 119.035 119.800 0.130 0.000 2.350 125 Q HA 0.125 4.466 4.340 0.001 0.000 0.225 125 Q C 0.793 176.846 176.000 0.089 0.000 0.878 125 Q CA 0.412 56.286 55.803 0.117 0.000 0.935 125 Q CB 0.626 29.390 28.738 0.043 0.000 1.099 125 Q HN 0.168 nan 8.270 nan 0.000 0.527 126 K N -0.006 120.444 120.400 0.084 0.000 2.281 126 K HA 0.317 4.638 4.320 0.001 0.000 0.242 126 K C -1.033 175.729 176.600 0.270 0.000 0.971 126 K CA -0.474 55.825 56.287 0.020 0.000 0.834 126 K CB 1.464 33.952 32.500 -0.019 0.000 1.181 126 K HN -0.104 nan 8.250 nan 0.000 0.435 127 W N 1.254 122.539 121.300 -0.026 0.000 2.570 127 W HA 0.514 5.175 4.660 0.001 0.000 0.337 127 W C 0.178 176.786 176.519 0.148 0.000 1.067 127 W CA -0.827 56.504 57.345 -0.024 0.000 1.229 127 W CB 0.745 29.985 29.460 -0.366 0.000 1.355 127 W HN 0.426 nan 8.180 nan 0.000 0.555 128 K N 2.529 123.165 120.400 0.394 0.000 2.427 128 K HA 0.227 4.547 4.320 0.001 0.000 0.252 128 K C -0.755 176.059 176.600 0.355 0.000 0.931 128 K CA -0.544 55.949 56.287 0.342 0.000 0.793 128 K CB 1.547 34.168 32.500 0.202 0.000 1.211 128 K HN 0.476 nan 8.250 nan 0.000 0.426 129 D N 3.410 124.004 120.400 0.324 0.000 2.308 129 D HA 0.272 4.912 4.640 0.001 0.000 0.251 129 D C 0.025 176.462 176.300 0.228 0.000 1.127 129 D CA -0.365 53.810 54.000 0.291 0.000 0.876 129 D CB 1.293 42.232 40.800 0.233 0.000 1.176 129 D HN 0.298 nan 8.370 nan 0.000 0.446 130 V N -2.010 118.075 119.914 0.284 0.000 3.181 130 V HA 0.619 4.739 4.120 0.001 0.000 0.308 130 V C -3.045 173.208 176.094 0.265 0.000 1.214 130 V CA -2.643 59.817 62.300 0.267 0.000 1.053 130 V CB 1.505 33.552 31.823 0.373 0.000 1.069 130 V HN 0.271 nan 8.190 nan 0.000 0.441 131 P HA 0.271 nan 4.420 nan 0.000 0.268 131 P C 0.566 178.042 177.300 0.294 0.000 1.204 131 P CA 0.006 63.221 63.100 0.192 0.000 0.768 131 P CB 0.587 32.367 31.700 0.133 0.000 0.842 132 c N 2.177 120.905 118.600 0.212 0.000 2.437 132 c HA -0.071 4.500 4.570 0.001 0.000 0.283 132 c C 1.866 176.061 174.090 0.175 0.000 1.424 132 c CA 0.842 57.247 56.329 0.127 0.000 1.782 132 c CB -1.503 40.992 42.510 -0.024 0.000 1.833 132 c HN 0.693 nan 8.230 nan 0.000 0.532 133 E N 0.641 120.937 120.200 0.160 0.000 2.481 133 E HA 0.025 4.375 4.350 0.001 0.000 0.195 133 E C 0.091 176.755 176.600 0.107 0.000 1.047 133 E CA 0.223 56.695 56.400 0.121 0.000 0.867 133 E CB -0.202 29.546 29.700 0.080 0.000 0.858 133 E HN 0.584 nan 8.360 nan 0.000 0.513 134 D N 1.392 121.853 120.400 0.102 0.000 2.400 134 D HA 0.037 4.677 4.640 0.001 0.000 0.238 134 D C -0.157 176.033 176.300 -0.182 0.000 1.157 134 D CA 0.445 54.330 54.000 -0.191 0.000 0.889 134 D CB 0.608 41.026 40.800 -0.636 0.000 1.199 134 D HN -0.120 nan 8.370 nan 0.000 0.436 135 K N 1.644 121.851 120.400 -0.322 0.000 2.404 135 K HA 0.347 4.667 4.320 0.001 0.000 0.257 135 K C -0.937 175.625 176.600 -0.064 0.000 1.026 135 K CA -0.529 55.721 56.287 -0.061 0.000 0.951 135 K CB 0.760 33.287 32.500 0.044 0.000 1.203 135 K HN 0.168 nan 8.250 nan 0.000 0.446 136 F N -0.029 119.968 119.950 0.078 0.000 2.611 136 F HA 0.346 4.874 4.527 0.001 0.000 0.324 136 F C 0.957 176.825 175.800 0.113 0.000 1.061 136 F CA -1.526 56.399 58.000 -0.124 0.000 0.954 136 F CB 1.313 39.876 39.000 -0.729 0.000 1.301 136 F HN 0.377 nan 8.300 nan 0.000 0.482 137 S N 1.029 116.899 115.700 0.283 0.000 2.617 137 S HA 0.744 5.215 4.470 0.001 0.000 0.259 137 S C -0.773 174.044 174.600 0.362 0.000 1.301 137 S CA -0.285 58.008 58.200 0.156 0.000 0.984 137 S CB 0.531 63.706 63.200 -0.042 0.000 0.954 137 S HN 0.567 nan 8.310 nan 0.000 0.572 138 F N -3.419 116.549 119.950 0.029 0.000 2.713 138 F HA 0.733 5.261 4.527 0.001 0.000 0.311 138 F C -1.689 174.158 175.800 0.077 0.000 1.141 138 F CA -1.512 56.580 58.000 0.155 0.000 0.939 138 F CB 0.970 40.082 39.000 0.188 0.000 1.325 138 F HN 0.423 nan 8.300 nan 0.000 0.453 139 V N 1.379 121.479 119.914 0.309 0.000 2.495 139 V HA 0.530 4.651 4.120 0.001 0.000 0.298 139 V C -0.497 175.649 176.094 0.087 0.000 1.031 139 V CA -0.663 61.723 62.300 0.144 0.000 0.871 139 V CB 1.421 33.348 31.823 0.174 0.000 0.988 139 V HN 1.071 nan 8.190 nan 0.000 0.432 140 c N 4.141 122.633 118.600 -0.180 0.000 2.397 140 c HA 0.721 5.292 4.570 0.001 0.000 0.343 140 c C 0.078 174.059 174.090 -0.182 0.000 1.188 140 c CA -0.915 55.288 56.329 -0.210 0.000 1.992 140 c CB 1.200 43.473 42.510 -0.395 0.000 2.358 140 c HN 0.939 nan 8.230 nan 0.000 0.518 141 K N 1.731 122.069 120.400 -0.104 0.000 2.443 141 K HA 0.717 5.038 4.320 0.001 0.000 0.252 141 K C -1.487 175.134 176.600 0.034 0.000 0.933 141 K CA -0.279 55.846 56.287 -0.269 0.000 0.792 141 K CB 1.191 33.431 32.500 -0.433 0.000 1.185 141 K HN 0.729 nan 8.250 nan 0.000 0.425 142 F N 0.642 120.573 119.950 -0.031 0.000 2.601 142 F HA 0.525 5.052 4.527 0.001 0.000 0.309 142 F C -1.092 174.744 175.800 0.061 0.000 1.089 142 F CA -1.284 56.759 58.000 0.071 0.000 0.940 142 F CB 1.099 40.138 39.000 0.066 0.000 1.273 142 F HN 0.262 nan 8.300 nan 0.000 0.450 143 K N 2.854 123.321 120.400 0.112 0.000 2.339 143 K HA 0.597 4.918 4.320 0.001 0.000 0.286 143 K C -1.053 175.476 176.600 -0.118 0.000 1.050 143 K CA 0.352 56.431 56.287 -0.347 0.000 0.956 143 K CB 0.073 32.346 32.500 -0.379 0.000 0.990 143 K HN 0.872 nan 8.250 nan 0.000 0.475 144 N N 0.000 118.532 118.700 -0.280 0.000 1.763 144 N HA 0.000 4.741 4.740 0.001 0.000 0.220 144 N CA 0.000 52.961 53.050 -0.149 0.000 0.885 144 N CB 0.000 38.502 38.487 0.025 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667