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 1i7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.447 3.960 0.811 0.000 0.244 1 G C 0.000 174.693 174.900 -0.346 0.000 0.946 1 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 2 S N -0.120 115.383 115.700 -0.328 0.000 2.600 2 S HA 0.697 5.654 4.470 0.811 0.000 0.265 2 S C -0.179 174.004 174.600 -0.694 0.000 1.325 2 S CA -0.306 57.679 58.200 -0.358 0.000 1.002 2 S CB 0.948 64.047 63.200 -0.169 0.000 0.921 2 S HN 0.730 nan 8.310 nan 0.000 0.554 3 H N -0.384 118.644 119.070 -0.071 0.000 2.949 3 H HA 0.760 5.801 4.556 0.808 0.000 0.356 3 H C -0.560 174.723 175.328 -0.076 0.000 1.212 3 H CA -0.599 55.389 56.048 -0.099 0.000 1.136 3 H CB 1.853 31.483 29.762 -0.221 0.000 1.869 3 H HN 0.913 nan 8.280 nan 0.000 0.556 4 S N 0.417 116.176 115.700 0.098 0.000 2.596 4 S HA 0.566 5.522 4.470 0.811 0.000 0.270 4 S C -0.867 173.797 174.600 0.106 0.000 1.155 4 S CA -1.011 57.237 58.200 0.080 0.000 0.827 4 S CB 2.642 65.883 63.200 0.069 0.000 1.130 4 S HN 0.597 nan 8.310 nan 0.000 0.467 5 M N 2.139 121.811 119.600 0.121 0.000 2.197 5 M HA 0.604 5.570 4.480 0.811 0.000 0.301 5 M C -1.627 174.714 176.300 0.069 0.000 0.987 5 M CA -0.348 55.034 55.300 0.136 0.000 0.921 5 M CB 1.350 34.069 32.600 0.198 0.000 1.569 5 M HN 0.746 nan 8.290 nan 0.000 0.431 6 R N 3.501 123.970 120.500 -0.051 0.000 2.750 6 R HA 0.498 5.325 4.340 0.811 0.000 0.281 6 R C -2.008 173.892 176.300 -0.666 0.000 0.972 6 R CA -0.605 55.297 56.100 -0.330 0.000 0.912 6 R CB 1.944 31.975 30.300 -0.449 0.000 1.187 6 R HN 0.686 nan 8.270 nan 0.000 0.464 7 Y N 1.394 121.257 120.300 -0.728 0.000 2.326 7 Y HA 0.415 5.365 4.550 0.667 0.000 0.331 7 Y C -0.527 174.565 175.900 -1.346 0.000 0.962 7 Y CA -0.712 56.824 58.100 -0.940 0.000 1.167 7 Y CB 1.222 39.114 38.460 -0.946 0.000 1.148 7 Y HN 0.369 nan 8.280 nan 0.000 0.463 8 F N 4.304 123.906 119.950 -0.580 0.000 2.415 8 F HA 0.577 5.659 4.527 0.926 0.000 0.348 8 F C -0.846 174.542 175.800 -0.687 0.000 1.119 8 F CA -0.974 56.741 58.000 -0.475 0.000 1.069 8 F CB 0.741 39.612 39.000 -0.215 0.000 1.124 8 F HN 0.193 nan 8.300 nan 0.000 0.472 9 F N 0.742 120.700 119.950 0.013 0.000 2.507 9 F HA 0.626 4.089 4.527 -1.773 0.000 0.325 9 F C -0.087 175.664 175.800 -0.080 0.000 1.116 9 F CA -0.865 57.081 58.000 -0.091 0.000 0.930 9 F CB 2.266 41.207 39.000 -0.098 0.000 1.146 9 F HN 0.226 nan 8.300 nan 0.000 0.447 10 T N 1.441 116.007 114.554 0.021 0.000 2.879 10 T HA 0.469 5.305 4.350 0.811 0.000 0.290 10 T C -1.034 173.740 174.700 0.123 0.000 0.993 10 T CA -0.799 61.339 62.100 0.063 0.000 0.975 10 T CB 1.658 70.531 68.868 0.009 0.000 0.981 10 T HN 0.537 nan 8.240 nan 0.000 0.439 11 S N 2.558 118.411 115.700 0.255 0.000 2.532 11 S HA 0.762 5.719 4.470 0.811 0.000 0.299 11 S C -1.029 173.715 174.600 0.239 0.000 1.105 11 S CA -0.504 57.902 58.200 0.343 0.000 1.018 11 S CB 0.751 64.231 63.200 0.467 0.000 1.021 11 S HN 0.485 nan 8.310 nan 0.000 0.483 12 V N 4.575 124.606 119.914 0.196 0.000 2.483 12 V HA 0.503 5.109 4.120 0.811 0.000 0.297 12 V C 0.086 176.265 176.094 0.142 0.000 1.027 12 V CA -0.909 61.481 62.300 0.149 0.000 0.855 12 V CB 1.719 33.597 31.823 0.093 0.000 0.995 12 V HN 0.985 nan 8.190 nan 0.000 0.424 13 S N 4.977 120.769 115.700 0.154 0.000 2.528 13 S HA 0.456 5.413 4.470 0.811 0.000 0.277 13 S C 0.195 174.855 174.600 0.100 0.000 1.297 13 S CA -0.709 57.573 58.200 0.136 0.000 1.052 13 S CB 0.402 63.702 63.200 0.167 0.000 0.917 13 S HN 0.864 nan 8.310 nan 0.000 0.492 14 R N 1.219 121.766 120.500 0.080 0.000 2.724 14 R HA 0.388 5.215 4.340 0.811 0.000 0.284 14 R C -3.143 173.188 176.300 0.051 0.000 1.481 14 R CA -1.875 54.259 56.100 0.056 0.000 1.652 14 R CB -0.413 29.914 30.300 0.046 0.000 1.175 14 R HN 0.338 nan 8.270 nan 0.000 0.613 15 P HA -0.094 nan 4.420 nan 0.000 0.264 15 P C 0.974 178.296 177.300 0.036 0.000 1.173 15 P CA 1.725 64.856 63.100 0.051 0.000 0.761 15 P CB 0.546 32.282 31.700 0.060 0.000 0.794 16 G N 2.418 111.236 108.800 0.030 0.000 2.196 16 G HA2 -0.316 4.131 3.960 0.811 0.000 0.268 16 G HA3 -0.316 4.131 3.960 0.811 0.000 0.268 16 G C 0.352 175.264 174.900 0.020 0.000 0.975 16 G CA 0.688 45.802 45.100 0.023 0.000 0.648 16 G HN 0.802 nan 8.290 nan 0.000 0.538 17 R N -1.387 119.127 120.500 0.024 0.000 2.647 17 R HA 0.555 5.382 4.340 0.811 0.000 0.295 17 R C 0.673 176.988 176.300 0.024 0.000 1.267 17 R CA 0.304 56.416 56.100 0.021 0.000 1.386 17 R CB 0.130 30.441 30.300 0.017 0.000 1.309 17 R HN 1.814 nan 8.270 nan 0.000 0.692 18 G N 1.241 110.056 108.800 0.026 0.000 2.526 18 G HA2 -0.231 4.216 3.960 0.811 0.000 0.250 18 G HA3 -0.231 4.216 3.960 0.811 0.000 0.250 18 G C -1.238 173.685 174.900 0.038 0.000 1.289 18 G CA -0.488 44.629 45.100 0.029 0.000 0.947 18 G HN 0.391 nan 8.290 nan 0.000 0.517 19 E N 1.615 121.842 120.200 0.044 0.000 2.343 19 E HA 0.565 5.402 4.350 0.811 0.000 0.269 19 E C -1.621 175.025 176.600 0.076 0.000 1.047 19 E CA -1.292 55.141 56.400 0.056 0.000 0.874 19 E CB 0.796 30.530 29.700 0.058 0.000 1.033 19 E HN 0.422 nan 8.360 nan 0.000 0.409 20 P HA 0.001 nan 4.420 nan 0.000 0.265 20 P C -0.761 176.631 177.300 0.154 0.000 1.193 20 P CA -0.138 63.034 63.100 0.121 0.000 0.765 20 P CB 0.585 32.368 31.700 0.138 0.000 0.823 21 R N 3.280 123.865 120.500 0.141 0.000 2.401 21 R HA 0.298 5.125 4.340 0.811 0.000 0.299 21 R C -1.278 175.162 176.300 0.234 0.000 1.064 21 R CA -0.042 56.145 56.100 0.144 0.000 1.000 21 R CB -0.779 29.568 30.300 0.079 0.000 0.973 21 R HN 0.419 nan 8.270 nan 0.000 0.438 22 F N 6.824 126.834 119.950 0.100 0.000 2.477 22 F HA 0.528 5.514 4.527 0.765 0.000 0.335 22 F C -1.280 174.609 175.800 0.148 0.000 1.130 22 F CA -1.179 56.913 58.000 0.154 0.000 0.948 22 F CB 0.976 40.112 39.000 0.227 0.000 1.154 22 F HN 0.329 nan 8.300 nan 0.000 0.439 23 I N 5.245 125.446 120.570 -0.615 0.000 2.530 23 I HA 0.718 5.375 4.170 0.811 0.000 0.297 23 I C -0.500 175.202 176.117 -0.693 0.000 1.011 23 I CA -0.883 60.116 61.300 -0.501 0.000 1.107 23 I CB 1.289 39.148 38.000 -0.234 0.000 1.285 23 I HN 0.751 nan 8.210 nan 0.000 0.436 24 A N 5.892 128.481 122.820 -0.384 0.000 2.422 24 A HA 0.862 5.668 4.320 0.811 0.000 0.302 24 A C -0.860 176.645 177.584 -0.131 0.000 1.041 24 A CA -0.505 51.395 52.037 -0.228 0.000 0.708 24 A CB 2.021 21.052 19.000 0.052 0.000 1.257 24 A HN 0.690 nan 8.150 nan 0.000 0.414 25 V N -1.014 118.807 119.914 -0.156 0.000 3.159 25 V HA 1.042 5.648 4.120 0.811 0.000 0.308 25 V C -0.147 175.886 176.094 -0.102 0.000 1.190 25 V CA -0.110 62.121 62.300 -0.115 0.000 1.037 25 V CB 1.555 33.368 31.823 -0.016 0.000 1.060 25 V HN 1.892 nan 8.190 nan 0.000 0.437 26 G N 0.610 109.204 108.800 -0.344 0.000 2.682 26 G HA2 0.736 5.182 3.960 0.811 0.000 0.300 26 G HA3 0.736 5.182 3.960 0.811 0.000 0.300 26 G C -2.259 172.360 174.900 -0.469 0.000 1.391 26 G CA -0.623 44.154 45.100 -0.538 0.000 0.990 26 G HN 0.768 nan 8.290 nan 0.000 0.501 27 Y N -0.338 119.991 120.300 0.049 0.000 2.602 27 Y HA 0.679 5.700 4.550 0.786 0.000 0.342 27 Y C -0.147 176.005 175.900 0.420 0.000 1.029 27 Y CA -1.035 57.297 58.100 0.387 0.000 1.080 27 Y CB 2.894 41.544 38.460 0.318 0.000 1.284 27 Y HN 0.382 nan 8.280 nan 0.000 0.485 28 V N 2.726 122.946 119.914 0.511 0.000 2.447 28 V HA 0.313 4.919 4.120 0.811 0.000 0.292 28 V C -0.533 175.749 176.094 0.314 0.000 1.021 28 V CA -0.957 61.486 62.300 0.238 0.000 0.850 28 V CB 0.867 32.692 31.823 0.003 0.000 1.005 28 V HN 0.947 nan 8.190 nan 0.000 0.426 29 D N 2.964 123.518 120.400 0.257 0.000 3.321 29 D HA -0.225 4.902 4.640 0.811 0.000 0.178 29 D C 0.531 177.031 176.300 0.334 0.000 1.208 29 D CA 1.642 55.791 54.000 0.249 0.000 1.074 29 D CB -0.173 40.803 40.800 0.294 0.000 0.560 29 D HN 0.684 nan 8.370 nan 0.000 0.618 30 D N 0.473 121.105 120.400 0.387 0.000 2.336 30 D HA 0.101 5.228 4.640 0.811 0.000 0.228 30 D C -0.165 176.587 176.300 0.753 0.000 1.120 30 D CA 0.511 54.807 54.000 0.494 0.000 0.839 30 D CB 0.064 41.057 40.800 0.321 0.000 0.932 30 D HN 0.027 nan 8.370 nan 0.000 0.509 31 T N 0.959 115.918 114.554 0.675 0.000 2.770 31 T HA 0.149 4.986 4.350 0.811 0.000 0.283 31 T C -0.013 174.885 174.700 0.331 0.000 0.988 31 T CA -0.508 61.891 62.100 0.497 0.000 0.957 31 T CB 2.444 71.574 68.868 0.438 0.000 0.930 31 T HN -0.051 nan 8.240 nan 0.000 0.443 32 Q N 2.642 122.405 119.800 -0.061 0.000 2.286 32 Q HA 0.281 5.108 4.340 0.811 0.000 0.257 32 Q C -0.118 175.772 176.000 -0.185 0.000 0.941 32 Q CA -0.248 55.187 55.803 -0.614 0.000 0.912 32 Q CB 0.415 28.688 28.738 -0.775 0.000 1.192 32 Q HN 0.813 nan 8.270 nan 0.000 0.410 33 F N 2.395 122.122 119.950 -0.371 0.000 2.711 33 F HA 0.286 5.298 4.527 0.808 0.000 0.296 33 F C -0.037 175.596 175.800 -0.278 0.000 1.096 33 F CA -0.351 57.386 58.000 -0.438 0.000 1.280 33 F CB 0.123 38.729 39.000 -0.656 0.000 1.060 33 F HN 0.178 nan 8.300 nan 0.000 0.608 34 V N 0.244 119.745 119.914 -0.687 0.000 3.159 34 V HA 0.947 5.553 4.120 0.811 0.000 0.308 34 V C -1.092 174.842 176.094 -0.267 0.000 1.190 34 V CA -1.114 60.997 62.300 -0.316 0.000 1.037 34 V CB 2.048 33.757 31.823 -0.189 0.000 1.060 34 V HN 0.634 nan 8.190 nan 0.000 0.437 35 R N 1.408 121.857 120.500 -0.084 0.000 2.692 35 R HA 0.850 5.676 4.340 0.811 0.000 0.269 35 R C -1.999 174.357 176.300 0.093 0.000 1.030 35 R CA -0.588 55.482 56.100 -0.050 0.000 0.882 35 R CB 1.309 31.544 30.300 -0.109 0.000 1.250 35 R HN 1.236 nan 8.270 nan 0.000 0.465 36 F N 1.070 120.977 119.950 -0.071 0.000 2.588 36 F HA 0.550 5.564 4.527 0.810 0.000 0.314 36 F C -1.782 173.994 175.800 -0.040 0.000 1.134 36 F CA -0.679 57.314 58.000 -0.012 0.000 0.961 36 F CB 2.429 41.472 39.000 0.072 0.000 1.239 36 F HN 0.702 nan 8.300 nan 0.000 0.448 37 D N 2.890 122.803 120.400 -0.813 0.000 2.620 37 D HA 0.181 5.308 4.640 0.811 0.000 0.252 37 D C 0.657 176.566 176.300 -0.652 0.000 1.207 37 D CA 0.150 53.831 54.000 -0.532 0.000 0.884 37 D CB 2.208 42.825 40.800 -0.305 0.000 1.262 37 D HN 0.596 nan 8.370 nan 0.000 0.552 38 S N 2.711 118.234 115.700 -0.295 0.000 2.420 38 S HA -0.206 4.751 4.470 0.811 0.000 0.237 38 S C 0.914 175.465 174.600 -0.082 0.000 1.023 38 S CA 1.094 59.254 58.200 -0.066 0.000 0.991 38 S CB 0.040 63.370 63.200 0.217 0.000 0.792 38 S HN 0.389 nan 8.310 nan 0.000 0.488 39 D N 1.940 122.283 120.400 -0.096 0.000 2.349 39 D HA 0.460 5.587 4.640 0.811 0.000 0.215 39 D C 0.835 177.077 176.300 -0.097 0.000 1.016 39 D CA 0.621 54.581 54.000 -0.068 0.000 0.870 39 D CB 0.036 40.808 40.800 -0.046 0.000 0.917 39 D HN 0.631 nan 8.370 nan 0.000 0.524 40 A N 0.300 123.022 122.820 -0.163 0.000 2.313 40 A HA 0.567 5.374 4.320 0.811 0.000 0.261 40 A C 1.533 179.049 177.584 -0.112 0.000 1.090 40 A CA 0.268 52.214 52.037 -0.152 0.000 0.807 40 A CB 0.576 19.448 19.000 -0.214 0.000 1.055 40 A HN 0.135 nan 8.150 nan 0.000 0.492 41 A N 0.383 123.152 122.820 -0.084 0.000 1.874 41 A HA 0.013 4.819 4.320 0.811 0.000 0.214 41 A C 2.420 179.979 177.584 -0.041 0.000 1.189 41 A CA 2.029 54.034 52.037 -0.053 0.000 0.615 41 A CB -1.255 17.718 19.000 -0.045 0.000 0.830 41 A HN 1.665 nan 8.150 nan 0.000 0.443 42 S N -1.387 114.281 115.700 -0.053 0.000 2.383 42 S HA -0.229 4.727 4.470 0.811 0.000 0.229 42 S C 0.858 175.474 174.600 0.028 0.000 1.030 42 S CA 1.342 59.528 58.200 -0.024 0.000 1.002 42 S CB -0.447 62.728 63.200 -0.042 0.000 0.829 42 S HN 0.549 nan 8.310 nan 0.000 0.467 43 Q N 0.610 120.418 119.800 0.014 0.000 2.451 43 Q HA -0.137 4.689 4.340 0.811 0.000 0.305 43 Q C -0.567 175.643 176.000 0.351 0.000 1.345 43 Q CA 1.008 56.910 55.803 0.166 0.000 0.854 43 Q CB -1.441 27.386 28.738 0.148 0.000 1.162 43 Q HN 0.790 nan 8.270 nan 0.000 0.440 44 R N -0.637 120.073 120.500 0.349 0.000 2.680 44 R HA 0.504 5.330 4.340 0.811 0.000 0.269 44 R C -0.323 176.231 176.300 0.423 0.000 1.026 44 R CA -1.191 55.114 56.100 0.341 0.000 0.889 44 R CB 0.873 31.258 30.300 0.143 0.000 1.241 44 R HN 0.102 nan 8.270 nan 0.000 0.463 45 M N 2.135 121.954 119.600 0.366 0.000 2.246 45 M HA 0.108 5.074 4.480 0.811 0.000 0.350 45 M C -0.746 175.699 176.300 0.243 0.000 1.406 45 M CA 1.036 56.557 55.300 0.368 0.000 1.089 45 M CB 0.328 33.121 32.600 0.323 0.000 1.782 45 M HN 0.404 nan 8.290 nan 0.000 0.457 46 E N 6.662 126.927 120.200 0.107 0.000 2.244 46 E HA 0.561 5.397 4.350 0.811 0.000 0.266 46 E C -2.554 173.977 176.600 -0.115 0.000 0.914 46 E CA -2.116 54.179 56.400 -0.176 0.000 0.794 46 E CB 1.291 30.899 29.700 -0.153 0.000 1.210 46 E HN 0.479 nan 8.360 nan 0.000 0.414 47 P HA 0.210 nan 4.420 nan 0.000 0.278 47 P C -0.307 176.919 177.300 -0.124 0.000 1.238 47 P CA -0.433 62.642 63.100 -0.041 0.000 0.794 47 P CB 1.162 32.807 31.700 -0.093 0.000 0.955 48 R N 0.527 120.940 120.500 -0.144 0.000 2.549 48 R HA 0.502 5.328 4.340 0.811 0.000 0.361 48 R C -0.027 176.150 176.300 -0.205 0.000 0.969 48 R CA -0.361 55.634 56.100 -0.175 0.000 1.158 48 R CB 0.467 30.651 30.300 -0.195 0.000 1.456 48 R HN 0.581 nan 8.270 nan 0.000 0.540 49 A N 0.615 123.258 122.820 -0.294 0.000 2.455 49 A HA 0.631 5.438 4.320 0.811 0.000 0.300 49 A C -2.276 175.031 177.584 -0.462 0.000 1.040 49 A CA -1.281 50.500 52.037 -0.427 0.000 0.697 49 A CB 1.956 20.518 19.000 -0.731 0.000 1.265 49 A HN -0.177 nan 8.150 nan 0.000 0.407 50 P HA -0.180 nan 4.420 nan 0.000 0.214 50 P C 1.258 178.505 177.300 -0.089 0.000 1.169 50 P CA 1.929 64.957 63.100 -0.120 0.000 0.908 50 P CB -0.147 31.551 31.700 -0.002 0.000 0.791 51 W N -1.072 120.243 121.300 0.026 0.000 3.032 51 W HA 0.046 5.187 4.660 0.801 0.000 0.254 51 W C 0.570 177.108 176.519 0.033 0.000 1.307 51 W CA -0.090 57.269 57.345 0.023 0.000 1.381 51 W CB -1.061 28.397 29.460 -0.004 0.000 1.117 51 W HN 0.030 nan 8.180 nan 0.000 0.700 52 I N 0.150 120.625 120.570 -0.158 0.000 4.624 52 I HA 0.071 4.728 4.170 0.811 0.000 0.327 52 I C 2.088 178.319 176.117 0.191 0.000 1.295 52 I CA 0.344 61.601 61.300 -0.071 0.000 1.267 52 I CB 0.077 37.892 38.000 -0.309 0.000 1.249 52 I HN -0.213 nan 8.210 nan 0.000 0.440 53 E N 0.546 120.842 120.200 0.160 0.000 2.209 53 E HA -0.247 4.590 4.350 0.811 0.000 0.196 53 E C 1.606 178.360 176.600 0.257 0.000 0.993 53 E CA 1.014 57.548 56.400 0.223 0.000 0.819 53 E CB 0.009 29.745 29.700 0.060 0.000 0.745 53 E HN 0.531 nan 8.360 nan 0.000 0.477 54 Q N 0.891 120.803 119.800 0.187 0.000 2.050 54 Q HA -0.102 4.725 4.340 0.811 0.000 0.202 54 Q C 0.545 176.653 176.000 0.180 0.000 0.980 54 Q CA 0.795 56.695 55.803 0.161 0.000 0.840 54 Q CB -0.335 28.484 28.738 0.136 0.000 0.898 54 Q HN 0.271 nan 8.270 nan 0.000 0.424 55 E N 1.319 121.596 120.200 0.129 0.000 2.829 55 E HA -0.020 4.816 4.350 0.811 0.000 0.264 55 E C 0.453 177.180 176.600 0.210 0.000 0.922 55 E CA 0.600 57.004 56.400 0.006 0.000 0.960 55 E CB 0.059 29.437 29.700 -0.537 0.000 0.918 55 E HN 0.259 nan 8.360 nan 0.000 0.497 56 G N 3.849 112.759 108.800 0.184 0.000 2.588 56 G HA2 0.130 4.576 3.960 0.811 0.000 0.278 56 G HA3 0.130 4.576 3.960 0.811 0.000 0.278 56 G C -1.259 173.851 174.900 0.350 0.000 1.307 56 G CA -0.712 44.542 45.100 0.257 0.000 1.016 56 G HN 0.341 nan 8.290 nan 0.000 0.503 57 P HA -0.121 nan 4.420 nan 0.000 0.219 57 P C 1.242 178.690 177.300 0.247 0.000 1.146 57 P CA 0.914 64.205 63.100 0.317 0.000 0.808 57 P CB 0.311 32.136 31.700 0.208 0.000 0.779 58 E N -0.242 120.074 120.200 0.194 0.000 2.031 58 E HA -0.200 4.637 4.350 0.811 0.000 0.193 58 E C 2.115 178.795 176.600 0.133 0.000 0.994 58 E CA 1.119 57.611 56.400 0.152 0.000 0.800 58 E CB -1.072 28.718 29.700 0.150 0.000 0.752 58 E HN 0.250 nan 8.360 nan 0.000 0.447 59 Y N -0.335 119.953 120.300 -0.020 0.000 2.081 59 Y HA -0.279 4.758 4.550 0.812 0.000 0.280 59 Y C 2.230 177.975 175.900 -0.258 0.000 1.163 59 Y CA 2.499 60.484 58.100 -0.191 0.000 1.135 59 Y CB -0.721 37.519 38.460 -0.367 0.000 0.970 59 Y HN 0.085 nan 8.280 nan 0.000 0.498 60 W N 0.497 121.908 121.300 0.186 0.000 2.374 60 W HA -0.151 4.993 4.660 0.807 0.000 0.288 60 W C 1.980 178.492 176.519 -0.011 0.000 1.218 60 W CA 0.860 58.244 57.345 0.064 0.000 1.245 60 W CB -0.205 29.335 29.460 0.134 0.000 1.126 60 W HN 0.101 nan 8.180 nan 0.000 0.545 61 D N -0.813 119.703 120.400 0.192 0.000 2.162 61 D HA -0.056 5.070 4.640 0.811 0.000 0.203 61 D C 2.400 178.712 176.300 0.020 0.000 0.967 61 D CA 1.595 55.662 54.000 0.112 0.000 0.840 61 D CB -0.962 39.902 40.800 0.106 0.000 0.972 61 D HN 0.163 nan 8.370 nan 0.000 0.482 62 G N 0.960 109.738 108.800 -0.038 0.000 2.404 62 G HA2 -0.205 4.242 3.960 0.811 0.000 0.215 62 G HA3 -0.205 4.242 3.960 0.811 0.000 0.215 62 G C 1.483 176.278 174.900 -0.175 0.000 1.174 62 G CA 0.395 45.438 45.100 -0.094 0.000 0.780 62 G HN 0.120 nan 8.290 nan 0.000 0.537 63 E N 0.528 120.544 120.200 -0.306 0.000 2.150 63 E HA -0.064 4.773 4.350 0.811 0.000 0.193 63 E C 2.652 179.138 176.600 -0.191 0.000 0.985 63 E CA 1.039 57.238 56.400 -0.335 0.000 0.814 63 E CB -0.637 28.740 29.700 -0.538 0.000 0.752 63 E HN 0.310 nan 8.360 nan 0.000 0.466 64 T N 0.972 115.480 114.554 -0.076 0.000 2.904 64 T HA -0.091 4.745 4.350 0.811 0.000 0.267 64 T C 1.875 176.505 174.700 -0.116 0.000 1.059 64 T CA 0.901 62.971 62.100 -0.049 0.000 1.137 64 T CB 0.093 69.006 68.868 0.075 0.000 0.879 64 T HN 0.127 nan 8.240 nan 0.000 0.467 65 R N 1.162 121.610 120.500 -0.086 0.000 2.057 65 R HA -0.025 4.801 4.340 0.811 0.000 0.229 65 R C 2.219 178.458 176.300 -0.101 0.000 1.136 65 R CA 1.322 57.378 56.100 -0.074 0.000 0.952 65 R CB -0.019 30.254 30.300 -0.045 0.000 0.848 65 R HN 0.288 nan 8.270 nan 0.000 0.430 66 K N 0.031 120.360 120.400 -0.119 0.000 2.025 66 K HA -0.092 4.715 4.320 0.811 0.000 0.207 66 K C 2.039 178.562 176.600 -0.127 0.000 1.049 66 K CA 1.312 57.548 56.287 -0.084 0.000 0.933 66 K CB -0.361 32.070 32.500 -0.116 0.000 0.714 66 K HN 0.046 nan 8.250 nan 0.000 0.438 67 V N 2.115 121.841 119.914 -0.314 0.000 2.392 67 V HA -0.281 4.325 4.120 0.811 0.000 0.249 67 V C 1.891 177.728 176.094 -0.429 0.000 1.059 67 V CA 1.818 63.864 62.300 -0.423 0.000 1.051 67 V CB -0.214 31.296 31.823 -0.522 0.000 0.658 67 V HN 0.269 nan 8.190 nan 0.000 0.455 68 K N -0.205 119.941 120.400 -0.424 0.000 2.057 68 K HA -0.081 4.725 4.320 0.811 0.000 0.206 68 K C 2.291 178.781 176.600 -0.183 0.000 1.050 68 K CA 1.368 57.468 56.287 -0.313 0.000 0.935 68 K CB -0.444 31.952 32.500 -0.173 0.000 0.715 68 K HN 0.567 nan 8.250 nan 0.000 0.439 69 A N 1.303 124.059 122.820 -0.106 0.000 1.883 69 A HA -0.226 4.581 4.320 0.811 0.000 0.217 69 A C 1.771 179.298 177.584 -0.095 0.000 1.186 69 A CA 1.765 53.756 52.037 -0.077 0.000 0.624 69 A CB -0.863 18.113 19.000 -0.040 0.000 0.822 69 A HN 0.282 nan 8.150 nan 0.000 0.444 70 H N -0.391 118.540 119.070 -0.232 0.000 2.289 70 H HA -0.125 4.862 4.556 0.718 0.000 0.296 70 H C 2.662 177.767 175.328 -0.371 0.000 1.091 70 H CA 1.779 57.696 56.048 -0.218 0.000 1.274 70 H CB -0.584 29.056 29.762 -0.203 0.000 1.364 70 H HN 0.517 nan 8.280 nan 0.000 0.490 71 S N -0.255 115.049 115.700 -0.660 0.000 2.368 71 S HA -0.290 4.666 4.470 0.811 0.000 0.226 71 S C 2.175 176.506 174.600 -0.448 0.000 1.044 71 S CA 1.813 59.305 58.200 -1.180 0.000 1.062 71 S CB -0.221 62.529 63.200 -0.751 0.000 0.931 71 S HN 0.490 nan 8.310 nan 0.000 0.440 72 Q N -0.354 119.292 119.800 -0.257 0.000 2.050 72 Q HA -0.118 4.708 4.340 0.811 0.000 0.202 72 Q C 2.278 178.180 176.000 -0.164 0.000 0.980 72 Q CA 1.916 57.627 55.803 -0.153 0.000 0.840 72 Q CB -0.745 27.925 28.738 -0.114 0.000 0.898 72 Q HN 0.597 nan 8.270 nan 0.000 0.424 73 T N -0.262 114.163 114.554 -0.214 0.000 2.635 73 T HA -0.195 4.641 4.350 0.811 0.000 0.267 73 T C 1.215 175.710 174.700 -0.340 0.000 1.040 73 T CA 1.926 63.850 62.100 -0.293 0.000 1.156 73 T CB -0.270 68.352 68.868 -0.410 0.000 0.863 73 T HN 0.465 nan 8.240 nan 0.000 0.430 74 H N -0.318 118.689 119.070 -0.107 0.000 2.555 74 H HA 0.236 5.284 4.556 0.820 0.000 0.269 74 H C 2.248 177.577 175.328 0.002 0.000 0.988 74 H CA 0.544 56.594 56.048 0.004 0.000 1.178 74 H CB 0.054 29.883 29.762 0.111 0.000 1.373 74 H HN 0.162 nan 8.280 nan 0.000 0.588 75 R N 0.189 120.691 120.500 0.002 0.000 2.119 75 R HA -0.041 4.785 4.340 0.811 0.000 0.222 75 R C 1.371 177.657 176.300 -0.023 0.000 1.088 75 R CA 0.678 56.786 56.100 0.014 0.000 0.984 75 R CB 0.157 30.448 30.300 -0.015 0.000 0.884 75 R HN 0.163 nan 8.270 nan 0.000 0.447 76 V N 0.898 120.767 119.914 -0.075 0.000 2.535 76 V HA -0.149 4.457 4.120 0.811 0.000 0.246 76 V C 1.528 177.540 176.094 -0.136 0.000 1.045 76 V CA 1.515 63.753 62.300 -0.104 0.000 1.058 76 V CB -0.312 31.437 31.823 -0.124 0.000 0.689 76 V HN 0.291 nan 8.190 nan 0.000 0.461 77 D N 0.598 120.915 120.400 -0.140 0.000 2.133 77 D HA -0.188 4.938 4.640 0.811 0.000 0.195 77 D C 2.113 178.301 176.300 -0.187 0.000 0.997 77 D CA 1.439 55.333 54.000 -0.177 0.000 0.840 77 D CB -0.187 40.555 40.800 -0.097 0.000 0.947 77 D HN 0.342 nan 8.370 nan 0.000 0.452 78 L N 0.495 121.676 121.223 -0.071 0.000 2.042 78 L HA -0.117 4.709 4.340 0.811 0.000 0.210 78 L C 2.626 179.430 176.870 -0.110 0.000 1.076 78 L CA 1.530 56.350 54.840 -0.033 0.000 0.749 78 L CB -0.739 41.364 42.059 0.074 0.000 0.893 78 L HN 0.068 nan 8.230 nan 0.000 0.432 79 G N -0.681 108.048 108.800 -0.118 0.000 2.511 79 G HA2 -0.263 4.184 3.960 0.811 0.000 0.216 79 G HA3 -0.263 4.184 3.960 0.811 0.000 0.216 79 G C 1.498 176.251 174.900 -0.245 0.000 1.218 79 G CA 1.344 46.359 45.100 -0.143 0.000 0.788 79 G HN 0.297 nan 8.290 nan 0.000 0.560 80 T N 1.715 116.067 114.554 -0.337 0.000 2.565 80 T HA -0.208 4.629 4.350 0.811 0.000 0.265 80 T C 2.398 176.650 174.700 -0.747 0.000 1.082 80 T CA 1.559 63.306 62.100 -0.587 0.000 1.173 80 T CB -0.524 67.960 68.868 -0.639 0.000 0.864 80 T HN 0.144 nan 8.240 nan 0.000 0.425 81 L N 0.653 121.513 121.223 -0.606 0.000 2.079 81 L HA -0.157 4.670 4.340 0.811 0.000 0.210 81 L C 2.925 179.696 176.870 -0.166 0.000 1.081 81 L CA 1.544 56.107 54.840 -0.461 0.000 0.752 81 L CB -0.629 40.899 42.059 -0.885 0.000 0.896 81 L HN 0.260 nan 8.230 nan 0.000 0.433 82 R N 0.449 120.838 120.500 -0.185 0.000 2.127 82 R HA -0.166 4.661 4.340 0.811 0.000 0.238 82 R C 2.070 178.349 176.300 -0.035 0.000 1.134 82 R CA 1.656 57.710 56.100 -0.078 0.000 0.975 82 R CB -0.331 29.906 30.300 -0.104 0.000 0.865 82 R HN 0.404 nan 8.270 nan 0.000 0.447 83 G N -0.798 107.926 108.800 -0.127 0.000 2.459 83 G HA2 -0.184 4.263 3.960 0.811 0.000 0.213 83 G HA3 -0.184 4.263 3.960 0.811 0.000 0.213 83 G C 0.847 175.735 174.900 -0.020 0.000 1.155 83 G CA -0.053 44.992 45.100 -0.092 0.000 0.811 83 G HN 0.259 nan 8.290 nan 0.000 0.534 84 Y N -0.053 120.140 120.300 -0.178 0.000 2.384 84 Y HA -0.023 5.012 4.550 0.807 0.000 0.289 84 Y C 1.334 176.980 175.900 -0.422 0.000 1.152 84 Y CA 0.023 57.912 58.100 -0.352 0.000 1.258 84 Y CB -0.305 37.831 38.460 -0.540 0.000 0.979 84 Y HN 0.351 nan 8.280 nan 0.000 0.549 85 Y N -1.416 118.965 120.300 0.136 0.000 2.641 85 Y HA 0.220 5.255 4.550 0.807 0.000 0.248 85 Y C 0.351 176.295 175.900 0.072 0.000 1.170 85 Y CA -1.140 57.029 58.100 0.115 0.000 1.201 85 Y CB -0.463 38.099 38.460 0.170 0.000 1.232 85 Y HN -0.104 nan 8.280 nan 0.000 0.537 86 N N 2.095 120.887 118.700 0.153 0.000 2.669 86 N HA -0.225 5.002 4.740 0.811 0.000 0.266 86 N C -0.888 174.687 175.510 0.107 0.000 1.024 86 N CA 0.709 53.816 53.050 0.096 0.000 0.766 86 N CB -0.519 38.014 38.487 0.077 0.000 0.898 86 N HN 0.494 nan 8.380 nan 0.000 0.548 87 Q N -0.353 119.506 119.800 0.099 0.000 2.235 87 Q HA 0.407 5.234 4.340 0.811 0.000 0.256 87 Q C 0.073 176.110 176.000 0.062 0.000 0.951 87 Q CA -0.763 55.092 55.803 0.086 0.000 0.890 87 Q CB 1.623 30.386 28.738 0.040 0.000 1.279 87 Q HN 0.344 nan 8.270 nan 0.000 0.444 88 S N 1.200 116.952 115.700 0.087 0.000 2.544 88 S HA -0.058 4.898 4.470 0.811 0.000 0.290 88 S C 0.862 175.512 174.600 0.084 0.000 1.276 88 S CA -0.147 58.099 58.200 0.077 0.000 1.075 88 S CB 0.310 63.557 63.200 0.080 0.000 0.849 88 S HN 0.666 nan 8.310 nan 0.000 0.494 89 E N 3.887 124.121 120.200 0.056 0.000 2.512 89 E HA 0.079 4.916 4.350 0.811 0.000 0.195 89 E C 1.425 178.067 176.600 0.070 0.000 1.083 89 E CA 0.565 56.998 56.400 0.055 0.000 0.873 89 E CB -0.156 29.562 29.700 0.030 0.000 0.897 89 E HN 0.676 nan 8.360 nan 0.000 0.514 90 A N 1.815 124.680 122.820 0.074 0.000 1.935 90 A HA 0.194 5.000 4.320 0.811 0.000 0.214 90 A C 1.599 179.229 177.584 0.077 0.000 1.178 90 A CA 0.664 52.738 52.037 0.062 0.000 0.640 90 A CB -0.437 18.590 19.000 0.046 0.000 0.825 90 A HN 0.312 nan 8.150 nan 0.000 0.447 91 G N -0.118 108.751 108.800 0.115 0.000 2.527 91 G HA2 0.397 4.844 3.960 0.811 0.000 0.248 91 G HA3 0.397 4.844 3.960 0.811 0.000 0.248 91 G C 0.124 175.113 174.900 0.148 0.000 1.231 91 G CA 0.553 45.711 45.100 0.096 0.000 0.838 91 G HN 0.452 nan 8.290 nan 0.000 0.570 92 S N 0.420 116.121 115.700 0.001 0.000 2.554 92 S HA 0.570 5.527 4.470 0.811 0.000 0.278 92 S C -0.337 174.170 174.600 -0.155 0.000 1.242 92 S CA -0.582 57.633 58.200 0.025 0.000 1.051 92 S CB 0.646 63.838 63.200 -0.013 0.000 0.986 92 S HN 0.650 nan 8.310 nan 0.000 0.502 93 H N 0.691 119.781 119.070 0.033 0.000 2.908 93 H HA 0.651 5.693 4.556 0.809 0.000 0.350 93 H C -0.499 174.863 175.328 0.057 0.000 1.217 93 H CA -0.476 55.572 56.048 0.000 0.000 1.168 93 H CB 1.993 31.794 29.762 0.065 0.000 1.891 93 H HN 0.621 nan 8.280 nan 0.000 0.566 94 T N 1.059 115.701 114.554 0.147 0.000 2.900 94 T HA 0.573 5.410 4.350 0.811 0.000 0.295 94 T C -1.095 173.791 174.700 0.310 0.000 1.044 94 T CA -0.697 61.508 62.100 0.175 0.000 0.995 94 T CB 1.439 70.351 68.868 0.073 0.000 1.072 94 T HN 0.256 nan 8.240 nan 0.000 0.473 95 V N 2.806 122.906 119.914 0.311 0.000 2.638 95 V HA 0.524 5.131 4.120 0.811 0.000 0.306 95 V C -0.772 175.488 176.094 0.277 0.000 1.052 95 V CA -0.830 61.686 62.300 0.359 0.000 0.885 95 V CB 1.943 33.993 31.823 0.379 0.000 0.999 95 V HN 0.827 nan 8.190 nan 0.000 0.424 96 Q N 3.442 123.398 119.800 0.259 0.000 2.356 96 Q HA 0.653 5.480 4.340 0.811 0.000 0.270 96 Q C -0.883 175.170 176.000 0.089 0.000 1.058 96 Q CA -0.701 55.206 55.803 0.173 0.000 0.802 96 Q CB 3.204 32.036 28.738 0.158 0.000 1.303 96 Q HN 0.569 nan 8.270 nan 0.000 0.444 97 R N 2.668 123.180 120.500 0.020 0.000 2.628 97 R HA 0.573 5.399 4.340 0.811 0.000 0.288 97 R C -1.689 174.684 176.300 0.122 0.000 0.980 97 R CA -0.649 55.348 56.100 -0.173 0.000 0.891 97 R CB 1.796 31.871 30.300 -0.375 0.000 1.188 97 R HN 0.599 nan 8.270 nan 0.000 0.450 98 M N 5.744 125.378 119.600 0.056 0.000 2.149 98 M HA 0.257 5.224 4.480 0.811 0.000 0.273 98 M C -2.141 174.250 176.300 0.151 0.000 0.972 98 M CA -0.665 54.628 55.300 -0.011 0.000 0.984 98 M CB 1.303 33.888 32.600 -0.025 0.000 1.699 98 M HN 0.617 nan 8.290 nan 0.000 0.462 99 Y N 2.238 122.671 120.300 0.222 0.000 2.545 99 Y HA 0.992 7.226 4.550 2.806 0.000 0.348 99 Y C -0.277 175.846 175.900 0.372 0.000 1.002 99 Y CA -0.679 57.660 58.100 0.399 0.000 1.039 99 Y CB 1.525 40.361 38.460 0.627 0.000 1.271 99 Y HN 0.861 nan 8.280 nan 0.000 0.467 100 G N -0.432 108.806 108.800 0.730 0.000 2.321 100 G HA2 0.477 4.923 3.960 0.811 0.000 0.296 100 G HA3 0.477 4.923 3.960 0.811 0.000 0.296 100 G C -1.717 173.516 174.900 0.555 0.000 1.287 100 G CA -0.459 44.985 45.100 0.574 0.000 0.846 100 G HN 1.519 nan 8.290 nan 0.000 0.508 101 c N -0.895 117.934 118.600 0.382 0.000 2.898 101 c HA 0.909 5.965 4.570 0.811 0.000 0.304 101 c C -1.347 172.825 174.090 0.137 0.000 1.237 101 c CA -1.193 55.292 56.329 0.259 0.000 1.529 101 c CB 1.724 44.374 42.510 0.233 0.000 2.021 101 c HN 0.692 nan 8.230 nan 0.000 0.474 102 D N 0.897 121.273 120.400 -0.041 0.000 2.350 102 D HA 0.711 5.837 4.640 0.811 0.000 0.245 102 D C -0.347 175.827 176.300 -0.210 0.000 1.036 102 D CA -0.066 53.892 54.000 -0.070 0.000 0.848 102 D CB 2.178 42.963 40.800 -0.025 0.000 1.307 102 D HN 0.927 nan 8.370 nan 0.000 0.469 103 V N -1.403 118.446 119.914 -0.108 0.000 2.962 103 V HA 0.956 5.563 4.120 0.811 0.000 0.313 103 V C 0.564 176.637 176.094 -0.035 0.000 1.099 103 V CA -0.886 61.370 62.300 -0.073 0.000 0.971 103 V CB 1.534 33.354 31.823 -0.006 0.000 1.028 103 V HN 0.496 nan 8.190 nan 0.000 0.430 104 G N 1.192 110.000 108.800 0.013 0.000 2.535 104 G HA2 0.400 4.846 3.960 0.811 0.000 0.282 104 G HA3 0.400 4.846 3.960 0.811 0.000 0.282 104 G C 1.086 176.056 174.900 0.117 0.000 1.350 104 G CA 0.110 45.225 45.100 0.025 0.000 1.039 104 G HN 1.581 nan 8.290 nan 0.000 0.509 105 S N -0.314 115.442 115.700 0.093 0.000 2.419 105 S HA -0.184 4.773 4.470 0.811 0.000 0.235 105 S C 1.545 176.300 174.600 0.258 0.000 1.019 105 S CA 1.829 60.129 58.200 0.167 0.000 0.982 105 S CB -0.281 62.961 63.200 0.070 0.000 0.789 105 S HN 0.699 nan 8.310 nan 0.000 0.490 106 D N -0.768 119.740 120.400 0.180 0.000 2.363 106 D HA -0.138 4.988 4.640 0.811 0.000 0.226 106 D C -0.098 176.371 176.300 0.281 0.000 1.020 106 D CA 0.035 54.112 54.000 0.130 0.000 0.892 106 D CB -0.853 39.993 40.800 0.077 0.000 0.900 106 D HN 0.521 nan 8.370 nan 0.000 0.531 107 W N 0.771 122.096 121.300 0.041 0.000 3.834 107 W HA -0.227 4.926 4.660 0.822 0.000 0.320 107 W C -0.085 176.459 176.519 0.043 0.000 1.201 107 W CA -0.417 56.961 57.345 0.055 0.000 0.701 107 W CB -2.628 26.858 29.460 0.044 0.000 2.264 107 W HN 0.069 nan 8.180 nan 0.000 1.413 108 R N -0.045 120.593 120.500 0.229 0.000 2.598 108 R HA 0.490 5.317 4.340 0.811 0.000 0.279 108 R C 0.285 176.674 176.300 0.149 0.000 0.984 108 R CA -1.264 54.940 56.100 0.173 0.000 0.999 108 R CB 0.676 31.057 30.300 0.135 0.000 1.114 108 R HN -0.141 nan 8.270 nan 0.000 0.493 109 F N 2.525 122.501 119.950 0.043 0.000 2.623 109 F HA -0.113 4.894 4.527 0.800 0.000 0.386 109 F C 0.652 176.464 175.800 0.019 0.000 1.068 109 F CA 0.464 58.477 58.000 0.023 0.000 1.265 109 F CB 0.515 39.517 39.000 0.004 0.000 1.026 109 F HN 0.387 nan 8.300 nan 0.000 0.568 110 L N 5.940 126.685 121.223 -0.797 0.000 2.878 110 L HA 0.389 5.215 4.340 0.811 0.000 0.253 110 L C -0.476 176.022 176.870 -0.619 0.000 1.135 110 L CA 0.446 55.003 54.840 -0.473 0.000 0.943 110 L CB -0.343 41.569 42.059 -0.246 0.000 1.307 110 L HN 0.797 nan 8.230 nan 0.000 0.545 111 R N -2.245 117.462 120.500 -1.323 0.000 5.088 111 R HA 0.482 5.308 4.340 0.811 0.000 0.249 111 R C -0.990 174.953 176.300 -0.595 0.000 0.938 111 R CA -0.221 55.469 56.100 -0.683 0.000 1.284 111 R CB -0.919 29.156 30.300 -0.375 0.000 1.230 111 R HN 0.001 nan 8.270 nan 0.000 0.675 112 G N 0.975 109.690 108.800 -0.141 0.000 2.685 112 G HA2 0.800 5.246 3.960 0.811 0.000 0.298 112 G HA3 0.800 5.246 3.960 0.811 0.000 0.298 112 G C -1.652 173.088 174.900 -0.267 0.000 1.277 112 G CA -0.845 44.257 45.100 0.003 0.000 0.986 112 G HN 0.386 nan 8.290 nan 0.000 0.487 113 Y N -1.889 118.587 120.300 0.293 0.000 2.705 113 Y HA 0.726 5.757 4.550 0.802 0.000 0.332 113 Y C -0.247 175.941 175.900 0.482 0.000 1.157 113 Y CA -0.926 57.363 58.100 0.315 0.000 1.091 113 Y CB 2.547 41.156 38.460 0.249 0.000 1.301 113 Y HN 0.774 nan 8.280 nan 0.000 0.488 114 H N -0.379 119.024 119.070 0.554 0.000 5.612 114 H HA 0.272 5.294 4.556 0.777 0.000 0.830 114 H C -1.999 173.704 175.328 0.625 0.000 1.983 114 H CA -0.496 55.901 56.048 0.582 0.000 1.534 114 H CB -0.113 29.967 29.762 0.530 0.000 4.081 114 H HN 0.690 nan 8.280 nan 0.000 0.615 115 Q N 2.667 122.654 119.800 0.312 0.000 2.413 115 Q HA 0.526 5.352 4.340 0.811 0.000 0.276 115 Q C -1.072 175.076 176.000 0.247 0.000 1.099 115 Q CA -0.991 55.030 55.803 0.363 0.000 0.814 115 Q CB 2.918 31.854 28.738 0.331 0.000 1.379 115 Q HN 0.403 nan 8.270 nan 0.000 0.436 116 Y N -0.313 120.164 120.300 0.296 0.000 2.630 116 Y HA 0.826 5.907 4.550 0.885 0.000 0.337 116 Y C -0.650 175.433 175.900 0.306 0.000 1.051 116 Y CA -0.990 57.287 58.100 0.295 0.000 1.121 116 Y CB 2.447 41.093 38.460 0.310 0.000 1.299 116 Y HN 0.687 nan 8.280 nan 0.000 0.498 117 A N 1.189 124.290 122.820 0.469 0.000 2.512 117 A HA 0.468 5.274 4.320 0.811 0.000 0.294 117 A C -2.571 175.245 177.584 0.386 0.000 1.054 117 A CA -0.490 51.778 52.037 0.384 0.000 0.756 117 A CB 0.461 19.618 19.000 0.263 0.000 1.293 117 A HN 0.549 nan 8.150 nan 0.000 0.395 118 Y N 2.373 122.800 120.300 0.212 0.000 2.328 118 Y HA 0.426 5.460 4.550 0.806 0.000 0.337 118 Y C 0.266 176.229 175.900 0.105 0.000 1.008 118 Y CA -0.704 57.473 58.100 0.130 0.000 1.129 118 Y CB 0.751 39.268 38.460 0.095 0.000 1.185 118 Y HN 0.871 nan 8.280 nan 0.000 0.476 119 D N 4.604 124.904 120.400 -0.166 0.000 2.701 119 D HA -0.209 4.917 4.640 0.811 0.000 0.235 119 D C 1.222 177.478 176.300 -0.073 0.000 1.155 119 D CA 1.724 55.592 54.000 -0.220 0.000 0.649 119 D CB -1.093 39.450 40.800 -0.427 0.000 1.050 119 D HN 1.179 nan 8.370 nan 0.000 0.425 120 G N -0.709 108.105 108.800 0.024 0.000 2.199 120 G HA2 -0.357 4.089 3.960 0.811 0.000 0.254 120 G HA3 -0.357 4.089 3.960 0.811 0.000 0.254 120 G C 0.282 175.228 174.900 0.077 0.000 0.982 120 G CA 0.705 45.832 45.100 0.045 0.000 0.632 120 G HN 0.477 nan 8.290 nan 0.000 0.529 121 K N 1.234 121.697 120.400 0.106 0.000 2.159 121 K HA 0.414 5.221 4.320 0.811 0.000 0.266 121 K C -0.740 175.990 176.600 0.217 0.000 0.975 121 K CA -0.984 55.383 56.287 0.135 0.000 0.865 121 K CB 1.113 33.681 32.500 0.115 0.000 1.087 121 K HN 0.057 nan 8.250 nan 0.000 0.446 122 D N 2.028 122.544 120.400 0.194 0.000 2.586 122 D HA -0.134 4.992 4.640 0.811 0.000 0.234 122 D C 0.146 176.618 176.300 0.285 0.000 1.132 122 D CA 0.761 54.901 54.000 0.234 0.000 0.860 122 D CB 0.300 41.208 40.800 0.179 0.000 1.159 122 D HN 0.501 nan 8.370 nan 0.000 0.490 123 Y N 3.341 123.772 120.300 0.220 0.000 2.331 123 Y HA 0.342 5.377 4.550 0.808 0.000 0.282 123 Y C 0.429 176.410 175.900 0.134 0.000 1.140 123 Y CA 0.220 58.433 58.100 0.189 0.000 1.198 123 Y CB 0.555 39.144 38.460 0.214 0.000 1.159 123 Y HN 0.420 nan 8.280 nan 0.000 0.512 124 I N 0.754 121.513 120.570 0.315 0.000 2.722 124 I HA 0.661 5.318 4.170 0.811 0.000 0.295 124 I C -1.723 174.672 176.117 0.463 0.000 1.161 124 I CA -0.936 60.488 61.300 0.207 0.000 1.032 124 I CB 1.970 39.956 38.000 -0.023 0.000 1.244 124 I HN 0.211 nan 8.210 nan 0.000 0.421 125 A N 6.260 129.383 122.820 0.504 0.000 2.515 125 A HA 0.683 5.489 4.320 0.811 0.000 0.298 125 A C -1.841 176.129 177.584 0.644 0.000 1.059 125 A CA -0.547 51.837 52.037 0.578 0.000 0.698 125 A CB 1.692 20.925 19.000 0.390 0.000 1.289 125 A HN 0.653 nan 8.150 nan 0.000 0.404 126 L N 1.558 123.109 121.223 0.547 0.000 2.331 126 L HA 0.394 5.220 4.340 0.811 0.000 0.278 126 L C 0.452 177.349 176.870 0.044 0.000 1.106 126 L CA 0.275 55.154 54.840 0.066 0.000 0.824 126 L CB 0.412 42.424 42.059 -0.078 0.000 1.142 126 L HN 0.731 nan 8.230 nan 0.000 0.443 127 K N 3.191 123.550 120.400 -0.068 0.000 2.118 127 K HA 0.114 4.921 4.320 0.811 0.000 0.240 127 K C 0.871 177.440 176.600 -0.052 0.000 1.035 127 K CA -0.399 55.877 56.287 -0.019 0.000 0.899 127 K CB 0.534 33.021 32.500 -0.022 0.000 1.085 127 K HN 0.657 nan 8.250 nan 0.000 0.498 128 E N 1.187 121.369 120.200 -0.029 0.000 2.085 128 E HA -0.226 4.610 4.350 0.811 0.000 0.194 128 E C 1.232 177.811 176.600 -0.036 0.000 0.994 128 E CA 1.916 58.294 56.400 -0.038 0.000 0.801 128 E CB -0.111 29.576 29.700 -0.020 0.000 0.743 128 E HN 0.600 nan 8.360 nan 0.000 0.453 129 D N 0.352 120.726 120.400 -0.044 0.000 2.354 129 D HA -0.188 4.939 4.640 0.811 0.000 0.216 129 D C 0.957 177.206 176.300 -0.085 0.000 0.970 129 D CA 0.552 54.522 54.000 -0.050 0.000 0.905 129 D CB -0.472 40.299 40.800 -0.049 0.000 0.903 129 D HN 0.233 nan 8.370 nan 0.000 0.508 130 L N -2.133 119.017 121.223 -0.120 0.000 4.367 130 L HA -0.314 4.513 4.340 0.811 0.000 0.424 130 L C 1.455 178.197 176.870 -0.214 0.000 1.152 130 L CA 0.773 55.511 54.840 -0.170 0.000 0.974 130 L CB -1.493 40.498 42.059 -0.113 0.000 2.012 130 L HN 0.250 nan 8.230 nan 0.000 0.922 131 R N -0.452 119.924 120.500 -0.207 0.000 2.521 131 R HA 0.184 5.011 4.340 0.811 0.000 0.289 131 R C 0.472 176.655 176.300 -0.194 0.000 0.936 131 R CA 0.767 56.768 56.100 -0.164 0.000 1.089 131 R CB 0.752 31.003 30.300 -0.082 0.000 1.348 131 R HN 0.474 nan 8.270 nan 0.000 0.536 132 S N -1.730 113.793 115.700 -0.294 0.000 2.685 132 S HA 0.621 5.578 4.470 0.811 0.000 0.282 132 S C -1.353 173.023 174.600 -0.373 0.000 1.159 132 S CA -0.943 57.125 58.200 -0.219 0.000 0.833 132 S CB 1.247 64.423 63.200 -0.040 0.000 1.151 132 S HN 0.201 nan 8.310 nan 0.000 0.485 133 W N -0.193 121.172 121.300 0.108 0.000 2.882 133 W HA 0.615 5.748 4.660 0.788 0.000 0.345 133 W C -0.781 175.792 176.519 0.091 0.000 1.125 133 W CA -0.668 56.760 57.345 0.138 0.000 1.167 133 W CB 1.884 31.450 29.460 0.175 0.000 1.431 133 W HN 0.568 nan 8.180 nan 0.000 0.543 134 T N 2.410 117.188 114.554 0.374 0.000 2.874 134 T HA 0.603 5.440 4.350 0.811 0.000 0.321 134 T C -0.142 174.644 174.700 0.143 0.000 1.075 134 T CA -0.398 61.829 62.100 0.211 0.000 0.966 134 T CB 0.230 69.207 68.868 0.182 0.000 1.001 134 T HN 0.497 nan 8.240 nan 0.000 0.476 135 A N 2.247 125.102 122.820 0.059 0.000 2.309 135 A HA 0.800 5.607 4.320 0.811 0.000 0.298 135 A C 1.234 178.777 177.584 -0.068 0.000 1.165 135 A CA -0.476 51.514 52.037 -0.079 0.000 0.821 135 A CB 0.545 19.478 19.000 -0.113 0.000 1.102 135 A HN 0.878 nan 8.150 nan 0.000 0.500 136 A N 2.195 124.940 122.820 -0.124 0.000 1.862 136 A HA 0.311 5.118 4.320 0.811 0.000 0.211 136 A C 0.797 178.347 177.584 -0.057 0.000 1.220 136 A CA 1.635 53.641 52.037 -0.053 0.000 0.616 136 A CB -0.373 18.615 19.000 -0.020 0.000 0.878 136 A HN 0.879 nan 8.150 nan 0.000 0.453 137 D N -3.046 117.290 120.400 -0.106 0.000 2.712 137 D HA 0.407 5.533 4.640 0.811 0.000 0.252 137 D C 0.895 177.097 176.300 -0.164 0.000 1.123 137 D CA -0.668 53.285 54.000 -0.077 0.000 1.109 137 D CB 0.052 40.863 40.800 0.020 0.000 1.313 137 D HN -0.082 nan 8.370 nan 0.000 0.629 138 M N -0.141 119.363 119.600 -0.159 0.000 2.159 138 M HA 0.004 4.970 4.480 0.811 0.000 0.263 138 M C 2.031 178.096 176.300 -0.392 0.000 1.063 138 M CA 1.573 56.729 55.300 -0.239 0.000 1.110 138 M CB -1.552 30.928 32.600 -0.200 0.000 1.374 138 M HN 0.650 nan 8.290 nan 0.000 0.411 139 A N 0.579 123.139 122.820 -0.433 0.000 1.851 139 A HA -0.046 4.760 4.320 0.811 0.000 0.216 139 A C 2.464 179.670 177.584 -0.630 0.000 1.195 139 A CA 2.509 54.151 52.037 -0.657 0.000 0.622 139 A CB -1.185 17.440 19.000 -0.625 0.000 0.831 139 A HN 0.469 nan 8.150 nan 0.000 0.444 140 A N -1.222 121.191 122.820 -0.678 0.000 1.978 140 A HA -0.249 4.558 4.320 0.811 0.000 0.220 140 A C 2.139 179.397 177.584 -0.544 0.000 1.170 140 A CA 1.911 53.376 52.037 -0.954 0.000 0.636 140 A CB -0.587 17.821 19.000 -0.987 0.000 0.810 140 A HN 0.678 nan 8.150 nan 0.000 0.448 141 Q N -1.206 118.352 119.800 -0.403 0.000 2.084 141 Q HA -0.128 4.699 4.340 0.811 0.000 0.202 141 Q C 2.125 177.927 176.000 -0.331 0.000 0.978 141 Q CA 1.948 57.594 55.803 -0.261 0.000 0.844 141 Q CB -0.221 28.392 28.738 -0.209 0.000 0.898 141 Q HN 0.681 nan 8.270 nan 0.000 0.426 142 T N -0.216 114.020 114.554 -0.531 0.000 2.833 142 T HA -0.118 4.718 4.350 0.811 0.000 0.269 142 T C 1.752 176.214 174.700 -0.396 0.000 1.054 142 T CA 1.603 63.358 62.100 -0.575 0.000 1.135 142 T CB -0.244 68.192 68.868 -0.720 0.000 0.869 142 T HN 0.320 nan 8.240 nan 0.000 0.466 143 T N 1.408 115.690 114.554 -0.453 0.000 2.812 143 T HA -0.020 4.816 4.350 0.811 0.000 0.264 143 T C 1.956 176.302 174.700 -0.590 0.000 1.042 143 T CA 1.030 62.827 62.100 -0.506 0.000 1.140 143 T CB -0.130 68.395 68.868 -0.572 0.000 0.870 143 T HN 0.406 nan 8.240 nan 0.000 0.445 144 K N 0.046 120.174 120.400 -0.454 0.000 2.103 144 K HA -0.229 4.578 4.320 0.811 0.000 0.207 144 K C 2.079 178.613 176.600 -0.111 0.000 1.048 144 K CA 1.591 57.681 56.287 -0.328 0.000 0.930 144 K CB -0.131 32.296 32.500 -0.121 0.000 0.716 144 K HN 0.376 nan 8.250 nan 0.000 0.444 145 H N 0.581 119.526 119.070 -0.207 0.000 2.293 145 H HA -0.055 4.987 4.556 0.809 0.000 0.300 145 H C 1.929 177.206 175.328 -0.084 0.000 1.082 145 H CA 1.866 57.841 56.048 -0.121 0.000 1.308 145 H CB -0.041 29.645 29.762 -0.127 0.000 1.375 145 H HN 0.193 nan 8.280 nan 0.000 0.495 146 K N -0.476 119.945 120.400 0.036 0.000 2.020 146 K HA -0.203 4.603 4.320 0.811 0.000 0.212 146 K C 1.968 178.663 176.600 0.159 0.000 1.050 146 K CA 1.503 57.827 56.287 0.062 0.000 0.929 146 K CB -0.268 32.258 32.500 0.042 0.000 0.714 146 K HN 0.310 nan 8.250 nan 0.000 0.443 147 W N 1.706 122.891 121.300 -0.192 0.000 2.421 147 W HA -0.087 5.053 4.660 0.800 0.000 0.270 147 W C 1.788 178.231 176.519 -0.128 0.000 1.233 147 W CA 0.554 57.762 57.345 -0.228 0.000 1.226 147 W CB -0.546 28.590 29.460 -0.540 0.000 1.121 147 W HN 0.278 nan 8.180 nan 0.000 0.579 148 E N -0.463 119.783 120.200 0.076 0.000 2.076 148 E HA -0.075 4.762 4.350 0.811 0.000 0.190 148 E C 2.365 178.844 176.600 -0.202 0.000 0.979 148 E CA 1.220 57.617 56.400 -0.006 0.000 0.807 148 E CB -0.165 29.504 29.700 -0.051 0.000 0.761 148 E HN 0.072 nan 8.360 nan 0.000 0.454 149 A N 1.237 123.971 122.820 -0.144 0.000 1.855 149 A HA -0.059 4.748 4.320 0.811 0.000 0.215 149 A C 2.326 179.799 177.584 -0.185 0.000 1.191 149 A CA 1.539 53.466 52.037 -0.183 0.000 0.613 149 A CB -0.733 18.234 19.000 -0.054 0.000 0.829 149 A HN 0.302 nan 8.150 nan 0.000 0.442 150 A N -1.904 120.888 122.820 -0.046 0.000 2.234 150 A HA -0.068 4.738 4.320 0.811 0.000 0.216 150 A C 0.801 178.432 177.584 0.079 0.000 1.167 150 A CA 1.098 53.149 52.037 0.022 0.000 0.698 150 A CB -0.888 18.123 19.000 0.018 0.000 0.779 150 A HN 0.674 nan 8.150 nan 0.000 0.475 151 H N -2.389 116.709 119.070 0.046 0.000 2.713 151 H HA -0.143 4.898 4.556 0.809 0.000 0.311 151 H C 1.237 176.584 175.328 0.031 0.000 1.175 151 H CA 0.590 56.669 56.048 0.052 0.000 1.143 151 H CB -2.016 27.759 29.762 0.021 0.000 1.434 151 H HN 0.331 nan 8.280 nan 0.000 0.418 152 V N -0.124 119.837 119.914 0.080 0.000 2.343 152 V HA -0.301 4.306 4.120 0.811 0.000 0.247 152 V C 2.692 178.846 176.094 0.100 0.000 1.051 152 V CA 2.142 64.417 62.300 -0.042 0.000 1.036 152 V CB -0.722 30.875 31.823 -0.378 0.000 0.654 152 V HN 0.695 nan 8.190 nan 0.000 0.451 153 A N 0.152 123.177 122.820 0.342 0.000 1.873 153 A HA -0.309 4.498 4.320 0.811 0.000 0.218 153 A C 2.123 179.718 177.584 0.019 0.000 1.193 153 A CA 2.315 54.454 52.037 0.171 0.000 0.629 153 A CB -0.633 18.409 19.000 0.071 0.000 0.826 153 A HN 0.582 nan 8.150 nan 0.000 0.447 154 E N 0.041 120.277 120.200 0.060 0.000 2.070 154 E HA -0.236 4.600 4.350 0.811 0.000 0.197 154 E C 2.291 178.884 176.600 -0.012 0.000 1.004 154 E CA 1.849 58.259 56.400 0.016 0.000 0.805 154 E CB -0.293 29.432 29.700 0.042 0.000 0.744 154 E HN 0.796 nan 8.360 nan 0.000 0.451 155 Q N 0.039 119.834 119.800 -0.009 0.000 2.050 155 Q HA -0.111 4.716 4.340 0.811 0.000 0.202 155 Q C 2.238 178.216 176.000 -0.037 0.000 0.980 155 Q CA 0.882 56.665 55.803 -0.032 0.000 0.840 155 Q CB -0.297 28.405 28.738 -0.060 0.000 0.898 155 Q HN 0.263 nan 8.270 nan 0.000 0.424 156 L N 1.512 122.688 121.223 -0.077 0.000 2.127 156 L HA -0.197 4.630 4.340 0.811 0.000 0.211 156 L C 2.412 179.283 176.870 0.003 0.000 1.089 156 L CA 1.685 56.474 54.840 -0.086 0.000 0.757 156 L CB -0.565 41.373 42.059 -0.201 0.000 0.899 156 L HN 0.271 nan 8.230 nan 0.000 0.434 157 R N -0.156 120.318 120.500 -0.044 0.000 2.081 157 R HA -0.164 4.663 4.340 0.811 0.000 0.235 157 R C 2.235 178.486 176.300 -0.082 0.000 1.131 157 R CA 1.564 57.616 56.100 -0.080 0.000 0.960 157 R CB -0.187 30.051 30.300 -0.103 0.000 0.856 157 R HN 0.441 nan 8.270 nan 0.000 0.436 158 A N 0.262 123.060 122.820 -0.036 0.000 1.877 158 A HA -0.236 4.571 4.320 0.811 0.000 0.216 158 A C 2.037 179.633 177.584 0.021 0.000 1.186 158 A CA 1.455 53.478 52.037 -0.023 0.000 0.620 158 A CB -0.984 18.019 19.000 0.004 0.000 0.822 158 A HN 0.626 nan 8.150 nan 0.000 0.443 159 Y N 0.713 120.999 120.300 -0.023 0.000 2.097 159 Y HA -0.201 4.836 4.550 0.811 0.000 0.282 159 Y C 2.006 177.963 175.900 0.095 0.000 1.152 159 Y CA 1.948 60.071 58.100 0.038 0.000 1.136 159 Y CB -0.415 38.044 38.460 -0.003 0.000 0.975 159 Y HN 0.217 nan 8.280 nan 0.000 0.498 160 L N -0.132 121.075 121.223 -0.027 0.000 2.017 160 L HA -0.204 4.623 4.340 0.811 0.000 0.208 160 L C 2.151 179.024 176.870 0.004 0.000 1.073 160 L CA 2.004 56.856 54.840 0.021 0.000 0.745 160 L CB -0.616 41.560 42.059 0.195 0.000 0.894 160 L HN 0.279 nan 8.230 nan 0.000 0.432 161 E N -0.525 119.499 120.200 -0.293 0.000 2.442 161 E HA 0.018 4.854 4.350 0.811 0.000 0.195 161 E C 1.455 177.953 176.600 -0.171 0.000 1.030 161 E CA 0.407 56.489 56.400 -0.530 0.000 0.869 161 E CB 0.269 29.503 29.700 -0.776 0.000 0.857 161 E HN 0.532 nan 8.360 nan 0.000 0.505 162 G N 0.463 109.194 108.800 -0.115 0.000 2.887 162 G HA2 -0.059 4.387 3.960 0.811 0.000 0.210 162 G HA3 -0.059 4.387 3.960 0.811 0.000 0.210 162 G C 1.193 176.067 174.900 -0.043 0.000 1.964 162 G CA 0.347 45.411 45.100 -0.060 0.000 0.738 162 G HN -0.000 nan 8.290 nan 0.000 0.790 163 T N 0.559 115.108 114.554 -0.009 0.000 2.635 163 T HA -0.351 4.485 4.350 0.811 0.000 0.265 163 T C 2.265 177.029 174.700 0.106 0.000 1.058 163 T CA 1.921 64.081 62.100 0.100 0.000 1.162 163 T CB -0.941 68.094 68.868 0.279 0.000 0.859 163 T HN 0.419 nan 8.240 nan 0.000 0.449 164 c N 0.856 119.302 118.600 -0.258 0.000 2.388 164 c HA -0.116 4.940 4.570 0.811 0.000 0.277 164 c C 2.811 176.947 174.090 0.076 0.000 1.210 164 c CA 1.118 57.341 56.329 -0.177 0.000 1.743 164 c CB -1.323 40.945 42.510 -0.404 0.000 2.047 164 c HN 0.452 nan 8.230 nan 0.000 0.458 165 V N 1.040 120.992 119.914 0.062 0.000 2.287 165 V HA -0.247 4.360 4.120 0.811 0.000 0.248 165 V C 2.421 178.523 176.094 0.013 0.000 1.053 165 V CA 2.579 64.927 62.300 0.079 0.000 1.027 165 V CB -0.840 31.065 31.823 0.137 0.000 0.646 165 V HN 0.639 nan 8.190 nan 0.000 0.447 166 E N -1.402 118.780 120.200 -0.030 0.000 2.118 166 E HA -0.276 4.561 4.350 0.811 0.000 0.195 166 E C 2.020 178.452 176.600 -0.280 0.000 0.992 166 E CA 1.794 58.102 56.400 -0.155 0.000 0.804 166 E CB -0.244 29.324 29.700 -0.221 0.000 0.741 166 E HN 0.754 nan 8.360 nan 0.000 0.458 167 W N 0.571 121.754 121.300 -0.194 0.000 2.453 167 W HA -0.032 5.127 4.660 0.832 0.000 0.289 167 W C 2.137 178.287 176.519 -0.616 0.000 1.215 167 W CA -0.125 56.937 57.345 -0.471 0.000 1.297 167 W CB -0.293 28.973 29.460 -0.324 0.000 1.113 167 W HN 0.082 nan 8.180 nan 0.000 0.551 168 L N 1.144 122.352 121.223 -0.026 0.000 1.970 168 L HA -0.193 4.634 4.340 0.811 0.000 0.212 168 L C 2.419 179.135 176.870 -0.256 0.000 1.071 168 L CA 1.977 56.789 54.840 -0.048 0.000 0.751 168 L CB -0.975 41.059 42.059 -0.043 0.000 0.889 168 L HN -0.081 nan 8.230 nan 0.000 0.432 169 R N -0.889 119.449 120.500 -0.270 0.000 2.096 169 R HA -0.235 4.591 4.340 0.811 0.000 0.240 169 R C 2.461 178.635 176.300 -0.211 0.000 1.139 169 R CA 1.983 57.903 56.100 -0.300 0.000 0.952 169 R CB -0.545 29.754 30.300 -0.002 0.000 0.854 169 R HN 0.416 nan 8.270 nan 0.000 0.436 170 R N 0.176 120.535 120.500 -0.235 0.000 2.097 170 R HA -0.217 4.610 4.340 0.811 0.000 0.236 170 R C 2.060 178.286 176.300 -0.123 0.000 1.135 170 R CA 1.978 57.952 56.100 -0.210 0.000 0.934 170 R CB -0.433 29.648 30.300 -0.366 0.000 0.846 170 R HN 0.205 nan 8.270 nan 0.000 0.431 171 Y N 1.149 121.378 120.300 -0.117 0.000 2.165 171 Y HA -0.210 4.820 4.550 0.800 0.000 0.286 171 Y C 2.319 177.885 175.900 -0.557 0.000 1.155 171 Y CA 1.057 58.972 58.100 -0.308 0.000 1.164 171 Y CB -0.790 37.447 38.460 -0.372 0.000 0.978 171 Y HN 0.091 nan 8.280 nan 0.000 0.513 172 L N -0.483 120.522 121.223 -0.364 0.000 2.043 172 L HA -0.235 4.592 4.340 0.811 0.000 0.212 172 L C 2.591 179.323 176.870 -0.229 0.000 1.075 172 L CA 1.516 56.060 54.840 -0.493 0.000 0.752 172 L CB -0.414 41.092 42.059 -0.922 0.000 0.891 172 L HN 0.223 nan 8.230 nan 0.000 0.432 173 E N 0.419 120.580 120.200 -0.065 0.000 2.006 173 E HA -0.174 4.662 4.350 0.811 0.000 0.192 173 E C 1.823 178.408 176.600 -0.025 0.000 0.993 173 E CA 1.233 57.660 56.400 0.043 0.000 0.808 173 E CB -0.399 29.350 29.700 0.081 0.000 0.764 173 E HN 0.571 nan 8.360 nan 0.000 0.449 174 N N -0.312 118.374 118.700 -0.024 0.000 2.417 174 N HA -0.125 5.101 4.740 0.811 0.000 0.187 174 N C 1.159 176.660 175.510 -0.016 0.000 1.027 174 N CA 0.670 53.738 53.050 0.029 0.000 0.891 174 N CB 0.015 38.581 38.487 0.132 0.000 0.956 174 N HN 0.047 nan 8.380 nan 0.000 0.442 175 G N 0.174 108.825 108.800 -0.248 0.000 3.863 175 G HA2 0.053 4.500 3.960 0.811 0.000 0.290 175 G HA3 0.053 4.500 3.960 0.811 0.000 0.290 175 G C 0.837 175.562 174.900 -0.292 0.000 1.018 175 G CA -0.419 44.421 45.100 -0.432 0.000 0.824 175 G HN 0.049 nan 8.290 nan 0.000 0.507 176 K N 1.594 121.912 120.400 -0.137 0.000 2.049 176 K HA -0.244 4.562 4.320 0.811 0.000 0.219 176 K C 2.514 179.087 176.600 -0.045 0.000 1.056 176 K CA 2.096 58.347 56.287 -0.060 0.000 0.946 176 K CB 0.069 32.569 32.500 -0.001 0.000 0.723 176 K HN 0.409 nan 8.250 nan 0.000 0.453 177 E N -0.323 119.862 120.200 -0.025 0.000 2.171 177 E HA -0.184 4.652 4.350 0.811 0.000 0.197 177 E C 1.617 178.204 176.600 -0.021 0.000 0.997 177 E CA 1.826 58.224 56.400 -0.003 0.000 0.810 177 E CB -0.576 29.136 29.700 0.019 0.000 0.738 177 E HN 0.342 nan 8.360 nan 0.000 0.467 178 T N 1.551 116.067 114.554 -0.063 0.000 3.395 178 T HA 0.194 5.031 4.350 0.811 0.000 0.230 178 T C 2.144 176.754 174.700 -0.149 0.000 0.958 178 T CA 0.474 62.516 62.100 -0.097 0.000 1.377 178 T CB -0.421 68.444 68.868 -0.004 0.000 1.124 178 T HN 0.015 nan 8.240 nan 0.000 0.425 179 L N 1.001 122.085 121.223 -0.232 0.000 2.051 179 L HA -0.184 4.643 4.340 0.811 0.000 0.214 179 L C 2.249 179.108 176.870 -0.019 0.000 1.076 179 L CA 1.581 56.317 54.840 -0.172 0.000 0.758 179 L CB -0.594 41.190 42.059 -0.458 0.000 0.890 179 L HN 0.342 nan 8.230 nan 0.000 0.433 180 Q N -0.224 119.553 119.800 -0.039 0.000 2.212 180 Q HA 0.069 4.895 4.340 0.811 0.000 0.213 180 Q C 0.392 176.475 176.000 0.139 0.000 0.874 180 Q CA -0.251 55.596 55.803 0.074 0.000 0.965 180 Q CB 0.351 29.132 28.738 0.072 0.000 1.074 180 Q HN 0.462 nan 8.270 nan 0.000 0.473 181 R N -1.394 119.194 120.500 0.148 0.000 2.549 181 R HA 0.592 5.419 4.340 0.811 0.000 0.259 181 R C -0.576 175.909 176.300 0.307 0.000 1.095 181 R CA -0.329 55.871 56.100 0.166 0.000 1.148 181 R CB 1.238 31.587 30.300 0.081 0.000 1.181 181 R HN -0.264 nan 8.270 nan 0.000 0.571 182 T N 0.309 115.030 114.554 0.279 0.000 3.041 182 T HA 0.277 5.114 4.350 0.811 0.000 0.321 182 T C -1.970 172.909 174.700 0.298 0.000 1.184 182 T CA -0.799 61.512 62.100 0.352 0.000 1.050 182 T CB 1.443 70.477 68.868 0.277 0.000 1.159 182 T HN 0.651 nan 8.240 nan 0.000 0.469 183 D N 2.296 122.911 120.400 0.358 0.000 2.473 183 D HA 0.466 5.592 4.640 0.811 0.000 0.253 183 D C -0.028 176.378 176.300 0.175 0.000 1.233 183 D CA -0.392 53.754 54.000 0.243 0.000 0.908 183 D CB 1.726 42.665 40.800 0.231 0.000 1.170 183 D HN 0.723 nan 8.370 nan 0.000 0.558 184 A N 3.927 126.831 122.820 0.140 0.000 2.531 184 A HA 0.326 5.133 4.320 0.811 0.000 0.236 184 A C -1.961 175.629 177.584 0.010 0.000 1.062 184 A CA -0.597 51.473 52.037 0.054 0.000 0.760 184 A CB -0.210 18.846 19.000 0.094 0.000 0.995 184 A HN 0.299 nan 8.150 nan 0.000 0.501 185 P HA 0.185 nan 4.420 nan 0.000 0.272 185 P C -0.951 176.418 177.300 0.115 0.000 1.223 185 P CA -0.155 62.992 63.100 0.078 0.000 0.784 185 P CB 0.522 32.173 31.700 -0.081 0.000 0.923 186 K N 1.285 121.795 120.400 0.183 0.000 2.299 186 K HA 0.316 5.122 4.320 0.811 0.000 0.268 186 K C 0.095 176.831 176.600 0.227 0.000 1.075 186 K CA -0.191 56.193 56.287 0.162 0.000 0.936 186 K CB -0.157 32.427 32.500 0.140 0.000 1.228 186 K HN 0.419 nan 8.250 nan 0.000 0.454 187 T N 1.115 115.779 114.554 0.184 0.000 2.799 187 T HA 0.470 5.307 4.350 0.811 0.000 0.286 187 T C -0.145 174.712 174.700 0.261 0.000 0.973 187 T CA -0.679 61.545 62.100 0.208 0.000 1.035 187 T CB 0.669 69.596 68.868 0.099 0.000 0.932 187 T HN 0.665 nan 8.240 nan 0.000 0.469 188 H N 2.093 121.283 119.070 0.200 0.000 2.977 188 H HA 0.636 5.679 4.556 0.811 0.000 0.350 188 H C -1.839 173.670 175.328 0.301 0.000 1.238 188 H CA -1.483 54.673 56.048 0.180 0.000 1.124 188 H CB 1.947 31.768 29.762 0.100 0.000 1.866 188 H HN 0.699 nan 8.280 nan 0.000 0.550 189 M N 2.196 121.964 119.600 0.280 0.000 2.395 189 M HA 0.337 5.303 4.480 0.811 0.000 0.307 189 M C -1.067 175.538 176.300 0.509 0.000 1.091 189 M CA -0.533 54.986 55.300 0.365 0.000 0.919 189 M CB 2.084 34.982 32.600 0.498 0.000 1.662 189 M HN 0.878 nan 8.290 nan 0.000 0.440 190 T N -0.286 114.494 114.554 0.376 0.000 2.885 190 T HA 0.480 5.316 4.350 0.811 0.000 0.285 190 T C -1.028 173.675 174.700 0.005 0.000 1.019 190 T CA -0.646 61.631 62.100 0.295 0.000 1.010 190 T CB 1.460 70.502 68.868 0.289 0.000 1.022 190 T HN 0.749 nan 8.240 nan 0.000 0.466 191 H N 3.223 122.125 119.070 -0.279 0.000 2.970 191 H HA 0.282 5.325 4.556 0.811 0.000 0.315 191 H C -1.125 174.022 175.328 -0.302 0.000 0.992 191 H CA -0.546 55.128 56.048 -0.623 0.000 1.363 191 H CB 0.770 29.650 29.762 -1.470 0.000 1.532 191 H HN 0.997 nan 8.280 nan 0.000 0.514 192 H N 2.894 121.678 119.070 -0.476 0.000 2.658 192 H HA 0.596 5.639 4.556 0.811 0.000 0.337 192 H C -1.059 174.037 175.328 -0.387 0.000 1.009 192 H CA -0.924 54.952 56.048 -0.287 0.000 1.231 192 H CB 1.222 30.884 29.762 -0.166 0.000 1.508 192 H HN 0.562 nan 8.280 nan 0.000 0.517 193 A N 3.493 126.223 122.820 -0.150 0.000 2.488 193 A HA 0.150 4.956 4.320 0.811 0.000 0.249 193 A C 1.079 178.611 177.584 -0.085 0.000 1.083 193 A CA -0.106 51.832 52.037 -0.165 0.000 0.768 193 A CB 0.661 19.628 19.000 -0.055 0.000 1.017 193 A HN 0.685 nan 8.150 nan 0.000 0.496 194 V N 2.548 122.371 119.914 -0.152 0.000 2.599 194 V HA 0.095 4.702 4.120 0.811 0.000 0.245 194 V C 1.045 177.077 176.094 -0.103 0.000 1.046 194 V CA 2.288 64.526 62.300 -0.103 0.000 1.065 194 V CB -0.209 31.519 31.823 -0.157 0.000 0.703 194 V HN 1.260 nan 8.190 nan 0.000 0.464 195 S N -1.003 114.608 115.700 -0.148 0.000 2.752 195 S HA 0.261 5.218 4.470 0.811 0.000 0.284 195 S C -0.015 174.552 174.600 -0.054 0.000 1.189 195 S CA 0.014 58.157 58.200 -0.094 0.000 0.835 195 S CB 1.041 64.158 63.200 -0.139 0.000 1.192 195 S HN 0.354 nan 8.310 nan 0.000 0.506 196 D N 0.231 120.670 120.400 0.065 0.000 2.371 196 D HA -0.078 5.049 4.640 0.811 0.000 0.234 196 D C 0.915 177.300 176.300 0.142 0.000 1.049 196 D CA 0.774 54.828 54.000 0.089 0.000 0.907 196 D CB -0.632 40.224 40.800 0.093 0.000 0.891 196 D HN 0.848 nan 8.370 nan 0.000 0.531 197 H N -1.917 117.138 119.070 -0.025 0.000 3.297 197 H HA 0.454 5.496 4.556 0.811 0.000 0.254 197 H C -0.555 174.744 175.328 -0.047 0.000 1.192 197 H CA -0.434 55.598 56.048 -0.027 0.000 1.058 197 H CB 0.187 29.936 29.762 -0.021 0.000 1.777 197 H HN 0.051 nan 8.280 nan 0.000 0.696 198 E N 0.570 120.554 120.200 -0.361 0.000 2.412 198 E HA 0.744 5.581 4.350 0.811 0.000 0.279 198 E C -1.482 174.931 176.600 -0.312 0.000 0.984 198 E CA -1.017 55.173 56.400 -0.350 0.000 0.788 198 E CB 2.851 32.271 29.700 -0.466 0.000 1.277 198 E HN 0.347 nan 8.360 nan 0.000 0.455 199 A N 0.917 123.512 122.820 -0.374 0.000 2.549 199 A HA 0.679 5.486 4.320 0.811 0.000 0.297 199 A C -0.929 176.253 177.584 -0.670 0.000 1.061 199 A CA -0.641 51.066 52.037 -0.549 0.000 0.690 199 A CB 1.894 20.492 19.000 -0.671 0.000 1.287 199 A HN 0.378 nan 8.150 nan 0.000 0.402 200 T N 1.733 115.783 114.554 -0.841 0.000 2.799 200 T HA 0.523 5.360 4.350 0.811 0.000 0.286 200 T C -0.763 173.416 174.700 -0.869 0.000 0.973 200 T CA -0.061 61.532 62.100 -0.844 0.000 1.035 200 T CB 0.650 68.911 68.868 -1.012 0.000 0.932 200 T HN 0.365 nan 8.240 nan 0.000 0.469 201 L N 3.607 124.416 121.223 -0.689 0.000 2.294 201 L HA 0.532 5.359 4.340 0.811 0.000 0.283 201 L C 0.008 176.737 176.870 -0.235 0.000 1.015 201 L CA -0.418 54.119 54.840 -0.505 0.000 0.831 201 L CB 1.102 42.748 42.059 -0.689 0.000 1.217 201 L HN 0.477 nan 8.230 nan 0.000 0.420 202 R N 2.951 123.403 120.500 -0.080 0.000 2.338 202 R HA 0.533 5.359 4.340 0.811 0.000 0.317 202 R C -1.211 175.183 176.300 0.156 0.000 0.968 202 R CA -0.225 55.851 56.100 -0.040 0.000 0.849 202 R CB 1.163 31.317 30.300 -0.244 0.000 1.128 202 R HN 0.681 nan 8.270 nan 0.000 0.448 203 c N 6.653 125.353 118.600 0.166 0.000 2.281 203 c HA 0.587 5.644 4.570 0.811 0.000 0.325 203 c C -1.133 172.928 174.090 -0.048 0.000 1.282 203 c CA -0.666 55.701 56.329 0.064 0.000 1.640 203 c CB -0.593 41.808 42.510 -0.181 0.000 2.288 203 c HN 0.899 nan 8.230 nan 0.000 0.507 204 W N 4.067 125.301 121.300 -0.109 0.000 2.496 204 W HA 0.613 5.759 4.660 0.810 0.000 0.327 204 W C -0.016 176.557 176.519 0.089 0.000 1.086 204 W CA -0.468 56.872 57.345 -0.009 0.000 1.222 204 W CB 1.436 30.758 29.460 -0.230 0.000 1.304 204 W HN 0.871 nan 8.180 nan 0.000 0.547 205 A N 4.646 127.731 122.820 0.442 0.000 2.466 205 A HA 0.757 5.564 4.320 0.811 0.000 0.291 205 A C -1.277 176.680 177.584 0.621 0.000 1.234 205 A CA -0.497 51.762 52.037 0.370 0.000 0.752 205 A CB 0.088 19.173 19.000 0.142 0.000 1.153 205 A HN 0.662 nan 8.150 nan 0.000 0.458 206 L N 0.925 122.463 121.223 0.526 0.000 2.303 206 L HA 0.652 5.479 4.340 0.811 0.000 0.266 206 L C 1.125 178.180 176.870 0.308 0.000 1.011 206 L CA -0.890 54.202 54.840 0.420 0.000 0.818 206 L CB 1.753 44.006 42.059 0.323 0.000 1.326 206 L HN 0.779 nan 8.230 nan 0.000 0.435 207 S N 1.284 117.060 115.700 0.127 0.000 3.550 207 S HA -0.215 4.741 4.470 0.811 0.000 0.372 207 S C -0.450 174.230 174.600 0.133 0.000 0.966 207 S CA 0.579 58.814 58.200 0.058 0.000 1.229 207 S CB -1.247 61.996 63.200 0.072 0.000 0.917 207 S HN 0.487 nan 8.310 nan 0.000 0.496 208 F N -0.056 119.969 119.950 0.126 0.000 2.556 208 F HA 0.871 5.884 4.527 0.810 0.000 0.327 208 F C -0.726 175.268 175.800 0.323 0.000 1.059 208 F CA -1.617 56.423 58.000 0.066 0.000 0.953 208 F CB 0.810 39.670 39.000 -0.233 0.000 1.227 208 F HN 0.136 nan 8.300 nan 0.000 0.478 209 Y N 2.706 123.287 120.300 0.469 0.000 2.480 209 Y HA 0.500 5.534 4.550 0.807 0.000 0.329 209 Y C -2.918 173.330 175.900 0.580 0.000 1.127 209 Y CA -2.237 56.177 58.100 0.525 0.000 1.037 209 Y CB 2.424 41.087 38.460 0.338 0.000 1.320 209 Y HN 0.558 nan 8.280 nan 0.000 0.446 210 P HA 0.189 nan 4.420 nan 0.000 0.286 210 P C -0.084 177.211 177.300 -0.008 0.000 1.293 210 P CA 0.430 63.074 63.100 -0.760 0.000 0.770 210 P CB 0.936 32.243 31.700 -0.655 0.000 1.206 211 A N -1.277 121.330 122.820 -0.355 0.000 2.067 211 A HA -0.091 4.716 4.320 0.811 0.000 0.219 211 A C 1.187 178.779 177.584 0.013 0.000 1.158 211 A CA 1.008 52.828 52.037 -0.361 0.000 0.661 211 A CB -0.973 17.381 19.000 -1.078 0.000 0.801 211 A HN 0.462 nan 8.150 nan 0.000 0.452 212 E N 0.041 120.188 120.200 -0.087 0.000 2.558 212 E HA 0.288 5.124 4.350 0.811 0.000 0.255 212 E C -0.731 175.832 176.600 -0.062 0.000 0.968 212 E CA 0.573 56.912 56.400 -0.101 0.000 0.939 212 E CB 0.272 29.871 29.700 -0.168 0.000 0.921 212 E HN 0.509 nan 8.360 nan 0.000 0.477 213 I N 1.925 122.449 120.570 -0.077 0.000 2.947 213 I HA 0.170 4.827 4.170 0.811 0.000 0.301 213 I C -1.319 174.734 176.117 -0.106 0.000 1.453 213 I CA -0.289 60.938 61.300 -0.122 0.000 0.984 213 I CB 2.342 40.149 38.000 -0.322 0.000 1.333 213 I HN 0.242 nan 8.210 nan 0.000 0.475 214 T N 6.132 120.622 114.554 -0.106 0.000 2.906 214 T HA 0.484 5.321 4.350 0.811 0.000 0.302 214 T C -1.270 173.385 174.700 -0.076 0.000 1.002 214 T CA -0.239 61.816 62.100 -0.074 0.000 0.988 214 T CB 1.053 69.887 68.868 -0.057 0.000 0.972 214 T HN 0.257 nan 8.240 nan 0.000 0.447 215 L N 3.698 124.880 121.223 -0.070 0.000 2.298 215 L HA 0.706 5.533 4.340 0.811 0.000 0.284 215 L C -0.212 176.624 176.870 -0.056 0.000 1.013 215 L CA 0.152 54.942 54.840 -0.085 0.000 0.824 215 L CB 1.396 43.408 42.059 -0.078 0.000 1.221 215 L HN 0.585 nan 8.230 nan 0.000 0.418 216 T N 3.224 117.737 114.554 -0.068 0.000 2.900 216 T HA 0.465 5.301 4.350 0.811 0.000 0.295 216 T C -1.401 173.287 174.700 -0.021 0.000 1.044 216 T CA -0.263 61.850 62.100 0.020 0.000 0.995 216 T CB 1.018 69.937 68.868 0.084 0.000 1.072 216 T HN 0.453 nan 8.240 nan 0.000 0.473 217 W N 1.662 123.043 121.300 0.135 0.000 2.606 217 W HA 0.637 5.784 4.660 0.811 0.000 0.332 217 W C 0.079 176.716 176.519 0.197 0.000 1.052 217 W CA -0.486 56.954 57.345 0.158 0.000 1.223 217 W CB 1.475 31.019 29.460 0.141 0.000 1.383 217 W HN 0.395 nan 8.180 nan 0.000 0.524 218 Q N 2.442 122.614 119.800 0.619 0.000 2.315 218 Q HA 0.369 5.196 4.340 0.811 0.000 0.273 218 Q C -0.993 175.127 176.000 0.200 0.000 1.053 218 Q CA -1.115 54.906 55.803 0.364 0.000 0.817 218 Q CB 2.827 31.788 28.738 0.373 0.000 1.326 218 Q HN 0.394 nan 8.270 nan 0.000 0.423 219 R N 2.251 122.715 120.500 -0.060 0.000 2.343 219 R HA 0.184 5.010 4.340 0.811 0.000 0.320 219 R C -0.891 175.303 176.300 -0.176 0.000 0.956 219 R CA -0.129 55.727 56.100 -0.407 0.000 0.836 219 R CB 0.645 30.511 30.300 -0.723 0.000 1.151 219 R HN 0.679 nan 8.270 nan 0.000 0.450 220 D N 3.603 123.927 120.400 -0.127 0.000 2.792 220 D HA -0.215 4.911 4.640 0.811 0.000 0.231 220 D C 0.797 177.093 176.300 -0.007 0.000 1.160 220 D CA 1.883 55.855 54.000 -0.047 0.000 0.697 220 D CB -0.973 39.791 40.800 -0.060 0.000 1.070 220 D HN 1.060 nan 8.370 nan 0.000 0.426 221 G N -0.693 108.125 108.800 0.031 0.000 2.241 221 G HA2 -0.324 4.122 3.960 0.811 0.000 0.244 221 G HA3 -0.324 4.122 3.960 0.811 0.000 0.244 221 G C 0.078 174.990 174.900 0.020 0.000 0.998 221 G CA 0.325 45.448 45.100 0.038 0.000 0.621 221 G HN 0.487 nan 8.290 nan 0.000 0.519 222 E N 1.528 121.733 120.200 0.009 0.000 2.283 222 E HA 0.434 5.271 4.350 0.811 0.000 0.278 222 E C -0.830 175.796 176.600 0.043 0.000 1.027 222 E CA -0.705 55.701 56.400 0.010 0.000 0.843 222 E CB 0.733 30.430 29.700 -0.005 0.000 1.062 222 E HN 0.255 nan 8.360 nan 0.000 0.401 223 D N 2.388 122.816 120.400 0.046 0.000 2.458 223 D HA -0.029 5.098 4.640 0.811 0.000 0.243 223 D C 0.338 176.696 176.300 0.097 0.000 1.146 223 D CA 0.321 54.372 54.000 0.085 0.000 0.877 223 D CB 0.710 41.543 40.800 0.056 0.000 1.176 223 D HN 0.271 nan 8.370 nan 0.000 0.461 224 Q N 1.084 120.978 119.800 0.158 0.000 2.212 224 Q HA 0.041 4.868 4.340 0.811 0.000 0.213 224 Q C 1.080 177.161 176.000 0.135 0.000 0.874 224 Q CA -0.023 55.873 55.803 0.155 0.000 0.965 224 Q CB -0.343 28.540 28.738 0.242 0.000 1.074 224 Q HN 0.681 nan 8.270 nan 0.000 0.473 225 T N -1.397 113.224 114.554 0.113 0.000 2.360 225 T HA -0.413 4.424 4.350 0.811 0.000 0.226 225 T C 1.437 176.179 174.700 0.070 0.000 1.465 225 T CA 2.009 64.161 62.100 0.087 0.000 1.117 225 T CB -0.551 68.351 68.868 0.056 0.000 0.844 225 T HN 0.504 nan 8.240 nan 0.000 0.424 226 Q N 1.385 121.215 119.800 0.051 0.000 2.576 226 Q HA -0.046 4.781 4.340 0.811 0.000 0.218 226 Q C 0.769 176.789 176.000 0.034 0.000 0.983 226 Q CA 1.018 56.842 55.803 0.036 0.000 0.920 226 Q CB -0.112 28.642 28.738 0.027 0.000 0.973 226 Q HN 0.697 nan 8.270 nan 0.000 0.528 227 D N 0.133 120.561 120.400 0.046 0.000 2.571 227 D HA 0.092 5.219 4.640 0.811 0.000 0.239 227 D C -0.467 175.843 176.300 0.018 0.000 1.267 227 D CA 0.179 54.195 54.000 0.026 0.000 0.823 227 D CB 0.957 41.776 40.800 0.033 0.000 1.056 227 D HN -0.006 nan 8.370 nan 0.000 0.494 228 T N 0.663 115.249 114.554 0.054 0.000 2.823 228 T HA 0.299 5.136 4.350 0.811 0.000 0.279 228 T C -0.093 174.653 174.700 0.077 0.000 0.998 228 T CA -0.616 61.534 62.100 0.084 0.000 0.994 228 T CB 2.740 71.717 68.868 0.182 0.000 0.960 228 T HN -0.154 nan 8.240 nan 0.000 0.448 229 E N 2.323 122.587 120.200 0.106 0.000 2.130 229 E HA 0.448 5.285 4.350 0.811 0.000 0.284 229 E C -1.436 175.230 176.600 0.111 0.000 1.018 229 E CA -0.620 55.853 56.400 0.122 0.000 0.817 229 E CB 0.398 30.237 29.700 0.231 0.000 1.078 229 E HN 0.395 nan 8.360 nan 0.000 0.396 230 L N 6.974 128.171 121.223 -0.043 0.000 2.388 230 L HA 0.370 5.196 4.340 0.811 0.000 0.267 230 L C -0.852 175.823 176.870 -0.325 0.000 0.995 230 L CA -0.972 53.782 54.840 -0.143 0.000 0.864 230 L CB 1.305 43.335 42.059 -0.050 0.000 1.216 230 L HN 0.509 nan 8.230 nan 0.000 0.430 231 V N 1.233 120.744 119.914 -0.673 0.000 3.185 231 V HA 0.428 5.034 4.120 0.811 0.000 0.305 231 V C 0.431 176.302 176.094 -0.372 0.000 1.090 231 V CA -0.683 61.234 62.300 -0.639 0.000 1.107 231 V CB 0.560 31.748 31.823 -1.058 0.000 1.061 231 V HN 0.770 nan 8.190 nan 0.000 0.480 232 E N 0.892 120.938 120.200 -0.256 0.000 2.360 232 E HA 0.186 5.022 4.350 0.811 0.000 0.269 232 E C 0.001 176.536 176.600 -0.108 0.000 1.022 232 E CA -0.147 56.163 56.400 -0.148 0.000 0.887 232 E CB 0.661 30.297 29.700 -0.107 0.000 0.990 232 E HN 0.827 nan 8.360 nan 0.000 0.426 233 T N 4.177 118.706 114.554 -0.042 0.000 2.822 233 T HA 0.003 4.840 4.350 0.811 0.000 0.288 233 T C -0.026 174.715 174.700 0.068 0.000 0.991 233 T CA 0.233 62.369 62.100 0.060 0.000 1.176 233 T CB -0.046 68.876 68.868 0.089 0.000 0.951 233 T HN 0.329 nan 8.240 nan 0.000 0.526 234 R N 4.418 124.984 120.500 0.111 0.000 2.873 234 R HA 0.690 5.517 4.340 0.811 0.000 0.264 234 R C -3.016 173.411 176.300 0.211 0.000 1.026 234 R CA -2.661 53.519 56.100 0.134 0.000 1.002 234 R CB -0.122 30.217 30.300 0.066 0.000 1.174 234 R HN 0.227 nan 8.270 nan 0.000 0.488 235 P HA 0.133 nan 4.420 nan 0.000 0.286 235 P C -0.379 176.861 177.300 -0.101 0.000 1.269 235 P CA -0.411 62.653 63.100 -0.060 0.000 0.787 235 P CB 1.780 33.458 31.700 -0.038 0.000 0.920 236 A N 3.505 126.209 122.820 -0.194 0.000 2.014 236 A HA 0.201 5.007 4.320 0.811 0.000 0.218 236 A C 1.714 179.238 177.584 -0.101 0.000 1.163 236 A CA 1.694 53.665 52.037 -0.109 0.000 0.652 236 A CB -1.367 17.558 19.000 -0.126 0.000 0.808 236 A HN 0.700 nan 8.150 nan 0.000 0.449 237 G N -0.288 108.421 108.800 -0.152 0.000 2.195 237 G HA2 -0.266 4.181 3.960 0.811 0.000 0.224 237 G HA3 -0.266 4.181 3.960 0.811 0.000 0.224 237 G C 0.360 175.190 174.900 -0.116 0.000 0.990 237 G CA 0.895 45.928 45.100 -0.111 0.000 0.639 237 G HN 0.874 nan 8.290 nan 0.000 0.514 238 D N -0.282 120.035 120.400 -0.138 0.000 2.402 238 D HA 0.454 5.580 4.640 0.811 0.000 0.216 238 D C 1.694 177.907 176.300 -0.145 0.000 1.128 238 D CA 0.665 54.595 54.000 -0.116 0.000 0.833 238 D CB -0.199 40.548 40.800 -0.088 0.000 0.971 238 D HN 1.554 nan 8.370 nan 0.000 0.503 239 G N -0.172 108.498 108.800 -0.217 0.000 2.213 239 G HA2 -0.234 4.213 3.960 0.811 0.000 0.226 239 G HA3 -0.234 4.213 3.960 0.811 0.000 0.226 239 G C 0.489 175.187 174.900 -0.336 0.000 0.992 239 G CA 0.297 45.256 45.100 -0.235 0.000 0.632 239 G HN 0.818 nan 8.290 nan 0.000 0.511 240 T N -1.181 113.156 114.554 -0.363 0.000 2.948 240 T HA 0.807 5.643 4.350 0.811 0.000 0.285 240 T C -0.238 174.044 174.700 -0.698 0.000 1.019 240 T CA -0.826 61.073 62.100 -0.335 0.000 1.013 240 T CB 2.221 71.014 68.868 -0.125 0.000 1.117 240 T HN 0.389 nan 8.240 nan 0.000 0.533 241 F N -0.070 119.636 119.950 -0.408 0.000 2.575 241 F HA 0.622 5.634 4.527 0.807 0.000 0.330 241 F C 0.577 175.794 175.800 -0.972 0.000 1.056 241 F CA -0.992 56.633 58.000 -0.625 0.000 0.964 241 F CB 2.182 40.794 39.000 -0.647 0.000 1.258 241 F HN 0.580 nan 8.300 nan 0.000 0.484 242 Q N 0.780 120.441 119.800 -0.231 0.000 2.496 242 Q HA 0.721 5.548 4.340 0.811 0.000 0.286 242 Q C -1.423 174.781 176.000 0.340 0.000 1.103 242 Q CA -1.401 54.474 55.803 0.120 0.000 0.813 242 Q CB 3.621 32.510 28.738 0.251 0.000 1.444 242 Q HN 0.555 nan 8.270 nan 0.000 0.443 243 K N 0.761 121.427 120.400 0.442 0.000 2.675 243 K HA 0.371 5.177 4.320 0.811 0.000 0.280 243 K C -2.179 174.508 176.600 0.145 0.000 0.993 243 K CA -0.563 55.847 56.287 0.206 0.000 0.863 243 K CB 1.659 34.312 32.500 0.255 0.000 1.438 243 K HN 0.800 nan 8.250 nan 0.000 0.389 244 W N 1.095 122.286 121.300 -0.182 0.000 3.137 244 W HA 0.813 5.961 4.660 0.813 0.000 0.324 244 W C -2.061 174.323 176.519 -0.225 0.000 1.253 244 W CA -0.998 56.119 57.345 -0.379 0.000 1.183 244 W CB 1.342 30.183 29.460 -1.031 0.000 1.424 244 W HN 0.716 nan 8.180 nan 0.000 0.566 245 A N 1.419 124.486 122.820 0.411 0.000 2.422 245 A HA 0.921 5.728 4.320 0.811 0.000 0.302 245 A C -1.425 176.518 177.584 0.599 0.000 1.041 245 A CA -0.373 51.936 52.037 0.452 0.000 0.708 245 A CB 1.439 20.608 19.000 0.283 0.000 1.257 245 A HN 1.471 nan 8.150 nan 0.000 0.414 246 A N 0.793 123.891 122.820 0.463 0.000 2.515 246 A HA 0.898 5.704 4.320 0.811 0.000 0.296 246 A C -0.584 176.903 177.584 -0.161 0.000 1.094 246 A CA -0.101 52.006 52.037 0.116 0.000 0.718 246 A CB 1.537 20.492 19.000 -0.076 0.000 1.307 246 A HN 2.295 nan 8.150 nan 0.000 0.408 247 V N -1.137 118.450 119.914 -0.545 0.000 2.925 247 V HA 0.811 5.417 4.120 0.811 0.000 0.311 247 V C -0.599 175.142 176.094 -0.588 0.000 1.104 247 V CA -0.856 61.105 62.300 -0.565 0.000 0.954 247 V CB 1.272 32.618 31.823 -0.794 0.000 1.022 247 V HN 0.772 nan 8.190 nan 0.000 0.427 248 V N 3.707 123.364 119.914 -0.429 0.000 2.461 248 V HA 0.527 5.134 4.120 0.811 0.000 0.275 248 V C 0.136 175.948 176.094 -0.469 0.000 1.047 248 V CA -0.191 61.863 62.300 -0.409 0.000 0.955 248 V CB 1.291 32.955 31.823 -0.265 0.000 0.988 248 V HN 0.765 nan 8.190 nan 0.000 0.471 249 V N 7.127 126.731 119.914 -0.517 0.000 2.628 249 V HA 0.420 5.026 4.120 0.811 0.000 0.306 249 V C -2.444 173.491 176.094 -0.264 0.000 1.045 249 V CA -2.216 59.792 62.300 -0.487 0.000 0.905 249 V CB 2.494 33.901 31.823 -0.693 0.000 0.997 249 V HN 0.728 nan 8.190 nan 0.000 0.436 250 P HA 0.153 nan 4.420 nan 0.000 0.270 250 P C -0.221 177.060 177.300 -0.032 0.000 1.242 250 P CA 0.095 63.167 63.100 -0.045 0.000 0.768 250 P CB 0.325 32.042 31.700 0.029 0.000 0.820 251 S N 3.278 118.952 115.700 -0.044 0.000 2.702 251 S HA 0.183 5.140 4.470 0.811 0.000 0.314 251 S C 1.653 176.273 174.600 0.033 0.000 1.244 251 S CA 1.467 59.663 58.200 -0.006 0.000 1.058 251 S CB -0.705 62.499 63.200 0.007 0.000 0.783 251 S HN 0.890 nan 8.310 nan 0.000 0.503 252 G N 3.088 111.917 108.800 0.049 0.000 2.218 252 G HA2 -0.207 4.239 3.960 0.811 0.000 0.216 252 G HA3 -0.207 4.239 3.960 0.811 0.000 0.216 252 G C 0.395 175.346 174.900 0.085 0.000 0.994 252 G CA 0.197 45.335 45.100 0.064 0.000 0.637 252 G HN 0.650 nan 8.290 nan 0.000 0.505 253 Q N -0.222 119.637 119.800 0.099 0.000 2.217 253 Q HA 0.292 5.118 4.340 0.811 0.000 0.217 253 Q C 1.697 177.837 176.000 0.234 0.000 0.844 253 Q CA 0.317 56.214 55.803 0.157 0.000 0.957 253 Q CB 0.350 29.206 28.738 0.198 0.000 1.127 253 Q HN 0.512 nan 8.270 nan 0.000 0.503 254 E N 1.938 122.238 120.200 0.167 0.000 2.197 254 E HA -0.307 4.530 4.350 0.811 0.000 0.205 254 E C 1.833 178.631 176.600 0.329 0.000 1.029 254 E CA 2.123 58.640 56.400 0.195 0.000 0.828 254 E CB -0.172 29.628 29.700 0.167 0.000 0.737 254 E HN 0.527 nan 8.360 nan 0.000 0.464 255 Q N 0.127 120.090 119.800 0.272 0.000 2.364 255 Q HA -0.054 4.773 4.340 0.811 0.000 0.207 255 Q C 1.778 177.900 176.000 0.204 0.000 0.970 255 Q CA 0.904 56.846 55.803 0.233 0.000 0.888 255 Q CB -0.077 28.757 28.738 0.159 0.000 0.951 255 Q HN 0.186 nan 8.270 nan 0.000 0.469 256 R N -0.307 120.311 120.500 0.197 0.000 2.148 256 R HA 0.008 4.835 4.340 0.811 0.000 0.223 256 R C -0.057 176.247 176.300 0.008 0.000 1.088 256 R CA 0.571 56.701 56.100 0.051 0.000 0.985 256 R CB -0.003 30.252 30.300 -0.075 0.000 0.880 256 R HN 0.249 nan 8.270 nan 0.000 0.451 257 Y N 0.702 121.092 120.300 0.151 0.000 2.301 257 Y HA 0.170 5.206 4.550 0.811 0.000 0.325 257 Y C 0.718 176.880 175.900 0.438 0.000 1.203 257 Y CA -0.372 57.885 58.100 0.260 0.000 1.255 257 Y CB 1.431 39.931 38.460 0.067 0.000 1.232 257 Y HN -0.079 nan 8.280 nan 0.000 0.501 258 T N -0.886 114.036 114.554 0.614 0.000 2.912 258 T HA 0.460 5.297 4.350 0.811 0.000 0.299 258 T C -1.092 173.436 174.700 -0.288 0.000 1.052 258 T CA -0.914 61.293 62.100 0.179 0.000 0.996 258 T CB 1.000 69.854 68.868 -0.024 0.000 1.070 258 T HN 0.809 nan 8.240 nan 0.000 0.465 259 c N 3.977 122.078 118.600 -0.831 0.000 2.341 259 c HA 0.680 5.736 4.570 0.811 0.000 0.338 259 c C -0.541 173.013 174.090 -0.893 0.000 1.257 259 c CA -0.288 55.324 56.329 -1.194 0.000 1.883 259 c CB -0.529 41.196 42.510 -1.308 0.000 2.334 259 c HN 1.002 nan 8.230 nan 0.000 0.524 260 H N 4.034 122.917 119.070 -0.312 0.000 2.547 260 H HA 0.547 5.589 4.556 0.811 0.000 0.342 260 H C -0.808 174.425 175.328 -0.159 0.000 1.048 260 H CA -0.258 55.690 56.048 -0.167 0.000 1.204 260 H CB 1.811 31.514 29.762 -0.098 0.000 1.493 260 H HN 0.525 nan 8.280 nan 0.000 0.511 261 V N 3.619 123.516 119.914 -0.028 0.000 2.495 261 V HA 0.295 4.902 4.120 0.811 0.000 0.298 261 V C -0.207 175.874 176.094 -0.022 0.000 1.031 261 V CA -0.758 61.510 62.300 -0.054 0.000 0.871 261 V CB 2.139 33.918 31.823 -0.073 0.000 0.988 261 V HN 0.704 nan 8.190 nan 0.000 0.432 262 Q N 2.780 122.557 119.800 -0.038 0.000 2.290 262 Q HA 0.580 5.406 4.340 0.811 0.000 0.269 262 Q C -1.498 174.491 176.000 -0.018 0.000 1.016 262 Q CA -0.587 55.201 55.803 -0.025 0.000 0.754 262 Q CB 2.574 31.289 28.738 -0.039 0.000 1.247 262 Q HN 0.897 nan 8.270 nan 0.000 0.451 263 H N 0.299 119.307 119.070 -0.104 0.000 2.974 263 H HA 0.085 5.127 4.556 0.810 0.000 0.366 263 H C 0.118 175.416 175.328 -0.050 0.000 1.155 263 H CA -0.409 55.572 56.048 -0.113 0.000 1.186 263 H CB 1.706 31.378 29.762 -0.150 0.000 1.799 263 H HN 0.717 nan 8.280 nan 0.000 0.541 264 E N 2.392 122.251 120.200 -0.569 0.000 2.393 264 E HA -0.098 4.739 4.350 0.811 0.000 0.201 264 E C 0.717 177.288 176.600 -0.048 0.000 1.025 264 E CA 1.205 57.441 56.400 -0.275 0.000 0.856 264 E CB -0.179 29.338 29.700 -0.305 0.000 0.771 264 E HN 0.779 nan 8.360 nan 0.000 0.526 265 G N 0.458 109.372 108.800 0.190 0.000 3.502 265 G HA2 0.245 4.691 3.960 0.811 0.000 0.267 265 G HA3 0.245 4.691 3.960 0.811 0.000 0.267 265 G C -0.035 174.986 174.900 0.201 0.000 1.090 265 G CA -0.410 44.862 45.100 0.287 0.000 0.795 265 G HN 0.022 nan 8.290 nan 0.000 0.535 266 L N 0.615 121.925 121.223 0.145 0.000 2.319 266 L HA 0.334 5.161 4.340 0.811 0.000 0.281 266 L C -1.373 175.531 176.870 0.056 0.000 1.005 266 L CA -1.919 52.976 54.840 0.092 0.000 0.828 266 L CB 2.535 44.642 42.059 0.080 0.000 1.227 266 L HN -0.096 nan 8.230 nan 0.000 0.415 267 P HA -0.201 nan 4.420 nan 0.000 0.218 267 P C -0.506 176.809 177.300 0.025 0.000 1.154 267 P CA 1.503 64.623 63.100 0.034 0.000 0.872 267 P CB 0.069 31.789 31.700 0.032 0.000 0.790 268 K N -3.243 117.172 120.400 0.025 0.000 2.536 268 K HA 0.488 5.294 4.320 0.811 0.000 0.269 268 K C -3.363 173.250 176.600 0.022 0.000 0.965 268 K CA -2.331 53.968 56.287 0.019 0.000 0.860 268 K CB 0.863 33.374 32.500 0.017 0.000 1.423 268 K HN -0.324 nan 8.250 nan 0.000 0.438 269 P HA 0.124 nan 4.420 nan 0.000 0.268 269 P C -0.521 176.800 177.300 0.035 0.000 1.205 269 P CA -0.244 62.871 63.100 0.024 0.000 0.771 269 P CB 0.459 32.171 31.700 0.020 0.000 0.858 270 L N 2.496 123.736 121.223 0.028 0.000 2.375 270 L HA 0.383 5.209 4.340 0.811 0.000 0.271 270 L C 0.274 177.151 176.870 0.012 0.000 1.107 270 L CA 0.162 55.010 54.840 0.014 0.000 0.806 270 L CB 0.959 43.012 42.059 -0.010 0.000 1.146 270 L HN 0.346 nan 8.230 nan 0.000 0.447 271 T N 4.073 118.618 114.554 -0.015 0.000 2.985 271 T HA 0.478 5.315 4.350 0.811 0.000 0.315 271 T C -0.371 174.264 174.700 -0.107 0.000 1.001 271 T CA -0.473 61.577 62.100 -0.083 0.000 1.016 271 T CB 0.725 69.618 68.868 0.041 0.000 0.993 271 T HN 0.256 nan 8.240 nan 0.000 0.454 272 L N 2.426 123.538 121.223 -0.185 0.000 2.334 272 L HA 0.766 5.592 4.340 0.811 0.000 0.272 272 L C 0.251 177.089 176.870 -0.053 0.000 1.020 272 L CA -1.187 53.596 54.840 -0.095 0.000 0.812 272 L CB 1.651 43.662 42.059 -0.081 0.000 1.264 272 L HN 0.380 nan 8.230 nan 0.000 0.439 273 R N 1.625 122.156 120.500 0.052 0.000 2.564 273 R HA 0.204 5.031 4.340 0.811 0.000 0.284 273 R C -1.442 174.979 176.300 0.201 0.000 1.031 273 R CA -0.614 55.582 56.100 0.159 0.000 0.904 273 R CB 2.021 32.385 30.300 0.107 0.000 1.199 273 R HN 0.762 nan 8.270 nan 0.000 0.443 274 W N 6.370 127.772 121.300 0.171 0.000 2.308 274 W HA 0.117 5.263 4.660 0.810 0.000 0.324 274 W C -0.731 175.834 176.519 0.075 0.000 1.387 274 W CA 0.955 58.378 57.345 0.130 0.000 1.250 274 W CB 0.473 30.026 29.460 0.156 0.000 1.257 274 W HN 0.871 nan 8.180 nan 0.000 0.554 275 E N 0.000 119.805 120.200 -0.659 0.000 2.725 275 E HA 0.000 4.837 4.350 0.811 0.000 0.291 275 E CA 0.000 56.160 56.400 -0.400 0.000 0.976 275 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440