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 2gbw_1_B DATA FIRST_RESID 5 DATA SEQUENCE QIPVTPDVHY DIEAHYRAEV RMFQTGQYRE WLQGMVAEDI HYWMPIYEQR DATA SEQUENCE LTRDRRPDPT PDDAAIYNDD FGELKQRVER LYSGQVWMED PPSKIRYFVS DATA SEQUENCE NVEAFEAGNG ELDVLSNILV YRNRRQTEVT VHTLGREDKL RRDGNGFKVF DATA SEQUENCE RRKLILDARV TQDKNLYFFC 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.117 176.000 0.195 0.000 1.003 5 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 5 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 6 I N 3.332 124.025 120.570 0.205 0.000 2.363 6 I HA 0.260 4.430 4.170 0.000 0.000 0.292 6 I C -2.078 174.185 176.117 0.242 0.000 1.075 6 I CA -2.323 59.094 61.300 0.194 0.000 1.333 6 I CB -0.298 37.774 38.000 0.119 0.000 1.415 6 I HN -0.190 nan 8.210 nan 0.000 0.502 7 P HA 0.068 nan 4.420 nan 0.000 0.269 7 P C -0.084 177.191 177.300 -0.043 0.000 1.215 7 P CA -0.268 62.794 63.100 -0.064 0.000 0.780 7 P CB 0.546 32.189 31.700 -0.095 0.000 0.898 8 V N -0.493 119.361 119.914 -0.099 0.000 3.185 8 V HA 0.336 4.456 4.120 0.000 0.000 0.305 8 V C 0.565 176.661 176.094 0.003 0.000 1.090 8 V CA -0.370 61.918 62.300 -0.021 0.000 1.107 8 V CB -0.092 31.720 31.823 -0.020 0.000 1.061 8 V HN 0.716 nan 8.190 nan 0.000 0.480 9 T N 0.283 114.855 114.554 0.030 0.000 2.856 9 T HA 0.288 4.638 4.350 0.000 0.000 0.306 9 T C -1.503 173.232 174.700 0.059 0.000 1.062 9 T CA -0.580 61.541 62.100 0.034 0.000 1.083 9 T CB 0.649 69.541 68.868 0.040 0.000 0.984 9 T HN 0.651 nan 8.240 nan 0.000 0.542 10 P HA -0.073 nan 4.420 nan 0.000 0.216 10 P C 1.091 178.475 177.300 0.141 0.000 1.150 10 P CA 0.996 64.136 63.100 0.067 0.000 0.843 10 P CB 0.013 31.727 31.700 0.022 0.000 0.787 11 D N -1.087 119.375 120.400 0.103 0.000 2.117 11 D HA -0.097 4.543 4.640 0.000 0.000 0.197 11 D C 1.995 178.400 176.300 0.175 0.000 0.987 11 D CA 0.987 55.060 54.000 0.122 0.000 0.829 11 D CB -0.732 40.107 40.800 0.066 0.000 0.961 11 D HN -0.005 nan 8.370 nan 0.000 0.460 12 V N 0.918 120.916 119.914 0.141 0.000 2.379 12 V HA -0.203 3.917 4.120 0.000 0.000 0.245 12 V C 2.387 178.534 176.094 0.089 0.000 1.044 12 V CA 1.300 63.683 62.300 0.138 0.000 1.036 12 V CB -0.547 31.340 31.823 0.106 0.000 0.664 12 V HN 0.362 nan 8.190 nan 0.000 0.453 13 H N -0.619 118.456 119.070 0.008 0.000 2.319 13 H HA -0.295 4.261 4.556 0.000 0.000 0.297 13 H C 2.319 177.640 175.328 -0.012 0.000 1.097 13 H CA 2.787 58.813 56.048 -0.038 0.000 1.285 13 H CB -0.285 29.462 29.762 -0.026 0.000 1.368 13 H HN 0.531 nan 8.280 nan 0.000 0.495 14 Y N 1.780 122.146 120.300 0.110 0.000 2.165 14 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 14 Y C 2.182 178.083 175.900 0.001 0.000 1.155 14 Y CA 2.107 60.250 58.100 0.072 0.000 1.164 14 Y CB -0.312 38.198 38.460 0.083 0.000 0.978 14 Y HN 0.208 nan 8.280 nan 0.000 0.513 15 D N 0.150 120.645 120.400 0.158 0.000 2.178 15 D HA -0.168 4.472 4.640 0.000 0.000 0.201 15 D C 2.241 178.522 176.300 -0.031 0.000 0.980 15 D CA 1.646 55.747 54.000 0.168 0.000 0.842 15 D CB -0.248 40.765 40.800 0.356 0.000 0.948 15 D HN 0.476 nan 8.370 nan 0.000 0.472 16 I N 1.015 121.381 120.570 -0.339 0.000 2.286 16 I HA -0.174 3.996 4.170 0.000 0.000 0.245 16 I C 2.331 178.098 176.117 -0.583 0.000 1.104 16 I CA 0.848 61.714 61.300 -0.724 0.000 1.397 16 I CB -0.098 37.396 38.000 -0.843 0.000 1.072 16 I HN -0.064 nan 8.210 nan 0.000 0.417 17 E N 1.072 120.975 120.200 -0.495 0.000 2.085 17 E HA -0.250 4.101 4.350 0.000 0.000 0.194 17 E C 2.351 178.797 176.600 -0.256 0.000 0.994 17 E CA 1.576 57.778 56.400 -0.331 0.000 0.801 17 E CB -0.194 29.308 29.700 -0.330 0.000 0.743 17 E HN 0.514 nan 8.360 nan 0.000 0.453 18 A N 0.989 123.588 122.820 -0.368 0.000 1.902 18 A HA -0.241 4.079 4.320 0.000 0.000 0.217 18 A C 1.960 179.499 177.584 -0.076 0.000 1.181 18 A CA 2.043 53.929 52.037 -0.252 0.000 0.623 18 A CB -0.848 17.983 19.000 -0.281 0.000 0.818 18 A HN 0.364 nan 8.150 nan 0.000 0.443 19 H N -1.953 117.049 119.070 -0.114 0.000 2.290 19 H HA -0.212 4.344 4.556 0.000 0.000 0.298 19 H C 1.832 177.164 175.328 0.007 0.000 1.087 19 H CA 2.435 58.460 56.048 -0.038 0.000 1.291 19 H CB -0.316 29.412 29.762 -0.056 0.000 1.369 19 H HN 0.463 nan 8.280 nan 0.000 0.492 20 Y N 0.853 121.101 120.300 -0.088 0.000 2.181 20 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 20 Y C 2.741 178.514 175.900 -0.212 0.000 1.146 20 Y CA 1.313 59.327 58.100 -0.144 0.000 1.164 20 Y CB -0.525 37.889 38.460 -0.077 0.000 0.982 20 Y HN 0.248 nan 8.280 nan 0.000 0.515 21 R N -0.521 119.965 120.500 -0.024 0.000 2.096 21 R HA -0.124 4.217 4.340 0.000 0.000 0.235 21 R C 2.451 178.664 176.300 -0.144 0.000 1.127 21 R CA 1.136 57.181 56.100 -0.091 0.000 0.968 21 R CB -0.491 29.759 30.300 -0.082 0.000 0.861 21 R HN 0.273 nan 8.270 nan 0.000 0.440 22 A N 0.994 123.722 122.820 -0.154 0.000 1.930 22 A HA -0.204 4.117 4.320 0.000 0.000 0.217 22 A C 2.019 179.443 177.584 -0.266 0.000 1.175 22 A CA 1.364 53.298 52.037 -0.173 0.000 0.627 22 A CB -0.357 18.566 19.000 -0.128 0.000 0.815 22 A HN 0.402 nan 8.150 nan 0.000 0.443 23 E N -0.098 119.890 120.200 -0.355 0.000 2.038 23 E HA -0.163 4.187 4.350 0.000 0.000 0.195 23 E C 1.867 177.947 176.600 -0.866 0.000 1.000 23 E CA 1.699 57.769 56.400 -0.550 0.000 0.803 23 E CB -0.227 29.220 29.700 -0.422 0.000 0.750 23 E HN 0.253 nan 8.360 nan 0.000 0.448 24 V N 1.234 120.789 119.914 -0.599 0.000 2.324 24 V HA -0.318 3.802 4.120 0.000 0.000 0.250 24 V C 2.640 178.529 176.094 -0.341 0.000 1.060 24 V CA 2.358 64.350 62.300 -0.514 0.000 1.042 24 V CB -0.642 31.004 31.823 -0.296 0.000 0.650 24 V HN 0.319 nan 8.190 nan 0.000 0.450 25 R N -0.781 119.561 120.500 -0.264 0.000 2.096 25 R HA -0.141 4.199 4.340 0.000 0.000 0.235 25 R C 2.314 178.508 176.300 -0.177 0.000 1.127 25 R CA 1.760 57.760 56.100 -0.167 0.000 0.968 25 R CB -0.199 30.024 30.300 -0.128 0.000 0.861 25 R HN 0.463 nan 8.270 nan 0.000 0.440 26 M N -0.472 118.964 119.600 -0.273 0.000 2.175 26 M HA -0.125 4.355 4.480 0.000 0.000 0.264 26 M C 1.672 177.836 176.300 -0.227 0.000 1.063 26 M CA 1.304 56.459 55.300 -0.242 0.000 1.119 26 M CB -0.206 32.252 32.600 -0.238 0.000 1.377 26 M HN 0.072 nan 8.290 nan 0.000 0.415 27 F N 1.064 120.853 119.950 -0.268 0.000 2.102 27 F HA -0.187 4.340 4.527 0.000 0.000 0.298 27 F C 2.520 178.294 175.800 -0.044 0.000 1.105 27 F CA 1.256 59.159 58.000 -0.162 0.000 1.239 27 F CB -1.299 37.570 39.000 -0.219 0.000 0.991 27 F HN 0.226 nan 8.300 nan 0.000 0.474 28 Q N -0.777 119.125 119.800 0.170 0.000 2.291 28 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 28 Q C 1.690 177.708 176.000 0.031 0.000 0.970 28 Q CA 1.736 57.621 55.803 0.136 0.000 0.876 28 Q CB -0.306 28.490 28.738 0.096 0.000 0.935 28 Q HN 0.510 nan 8.270 nan 0.000 0.455 29 T N -4.713 109.815 114.554 -0.044 0.000 3.054 29 T HA 0.342 4.693 4.350 0.000 0.000 0.255 29 T C 1.193 175.812 174.700 -0.136 0.000 1.035 29 T CA 0.254 62.312 62.100 -0.070 0.000 0.941 29 T CB 0.825 69.655 68.868 -0.063 0.000 1.026 29 T HN 0.329 nan 8.240 nan 0.000 0.533 30 G N 2.100 110.733 108.800 -0.279 0.000 2.160 30 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 30 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 30 G C 0.093 174.693 174.900 -0.500 0.000 1.008 30 G CA 0.083 44.875 45.100 -0.514 0.000 0.724 30 G HN 0.636 nan 8.290 nan 0.000 0.514 31 Q N -0.198 119.386 119.800 -0.360 0.000 3.170 31 Q HA 0.369 4.709 4.340 0.000 0.000 0.346 31 Q C 0.937 176.966 176.000 0.048 0.000 1.333 31 Q CA -0.511 55.244 55.803 -0.079 0.000 0.958 31 Q CB -0.092 28.630 28.738 -0.027 0.000 1.600 31 Q HN 0.649 nan 8.270 nan 0.000 0.482 32 Y N -0.050 120.484 120.300 0.391 0.000 2.314 32 Y HA -0.133 4.417 4.550 0.000 0.000 0.293 32 Y C 2.065 178.191 175.900 0.377 0.000 1.129 32 Y CA 0.854 59.217 58.100 0.439 0.000 1.201 32 Y CB 0.058 38.818 38.460 0.499 0.000 0.999 32 Y HN 0.260 nan 8.280 nan 0.000 0.541 33 R N 0.162 120.893 120.500 0.384 0.000 2.075 33 R HA -0.147 4.194 4.340 0.000 0.000 0.232 33 R C 1.991 178.374 176.300 0.139 0.000 1.126 33 R CA 1.628 57.809 56.100 0.135 0.000 0.963 33 R CB -0.226 30.041 30.300 -0.055 0.000 0.858 33 R HN 0.308 nan 8.270 nan 0.000 0.435 34 E N -0.388 119.908 120.200 0.160 0.000 2.118 34 E HA -0.235 4.116 4.350 0.000 0.000 0.195 34 E C 1.372 178.067 176.600 0.158 0.000 0.992 34 E CA 1.300 57.774 56.400 0.124 0.000 0.804 34 E CB -0.232 29.527 29.700 0.099 0.000 0.741 34 E HN 0.385 nan 8.360 nan 0.000 0.458 35 W N 0.799 122.118 121.300 0.031 0.000 2.333 35 W HA -0.199 4.461 4.660 0.000 0.000 0.316 35 W C 1.879 178.430 176.519 0.053 0.000 1.215 35 W CA 1.149 58.506 57.345 0.020 0.000 1.278 35 W CB -0.624 28.873 29.460 0.061 0.000 1.154 35 W HN 0.122 nan 8.180 nan 0.000 0.486 36 L N 1.218 122.391 121.223 -0.083 0.000 2.042 36 L HA -0.265 4.076 4.340 0.000 0.000 0.210 36 L C 2.574 179.401 176.870 -0.073 0.000 1.076 36 L CA 2.274 56.918 54.840 -0.326 0.000 0.749 36 L CB -1.219 40.715 42.059 -0.209 0.000 0.893 36 L HN 0.210 nan 8.230 nan 0.000 0.432 37 Q N -1.488 118.322 119.800 0.015 0.000 1.990 37 Q HA -0.084 4.257 4.340 0.000 0.000 0.200 37 Q C 1.989 177.997 176.000 0.012 0.000 0.980 37 Q CA 1.468 57.302 55.803 0.053 0.000 0.832 37 Q CB -0.539 28.227 28.738 0.046 0.000 0.897 37 Q HN 0.615 nan 8.270 nan 0.000 0.427 38 G N -0.583 108.218 108.800 0.002 0.000 2.662 38 G HA2 -0.034 3.926 3.960 0.000 0.000 0.212 38 G HA3 -0.034 3.926 3.960 0.000 0.000 0.212 38 G C 1.210 176.127 174.900 0.027 0.000 1.141 38 G CA 0.134 45.242 45.100 0.014 0.000 0.797 38 G HN 0.096 nan 8.290 nan 0.000 0.531 39 M N 0.290 119.864 119.600 -0.044 0.000 2.304 39 M HA 0.328 4.808 4.480 0.000 0.000 0.281 39 M C -0.256 176.013 176.300 -0.052 0.000 1.014 39 M CA 0.245 55.562 55.300 0.027 0.000 1.054 39 M CB 1.165 33.776 32.600 0.018 0.000 1.551 39 M HN -0.132 nan 8.290 nan 0.000 0.548 40 V N 1.029 120.828 119.914 -0.192 0.000 2.487 40 V HA 0.723 4.843 4.120 0.000 0.000 0.298 40 V C 0.102 176.220 176.094 0.041 0.000 1.028 40 V CA -1.375 60.847 62.300 -0.130 0.000 0.860 40 V CB 1.532 33.102 31.823 -0.422 0.000 0.991 40 V HN 0.291 nan 8.190 nan 0.000 0.427 41 A N 2.988 125.864 122.820 0.094 0.000 2.351 41 A HA 0.424 4.744 4.320 0.000 0.000 0.257 41 A C 0.967 178.542 177.584 -0.016 0.000 1.087 41 A CA -0.230 51.834 52.037 0.046 0.000 0.798 41 A CB 0.239 19.319 19.000 0.133 0.000 1.033 41 A HN 0.923 nan 8.150 nan 0.000 0.488 42 E N 0.376 120.428 120.200 -0.246 0.000 2.338 42 E HA -0.141 4.210 4.350 0.000 0.000 0.197 42 E C 0.046 176.568 176.600 -0.130 0.000 1.007 42 E CA 1.062 57.167 56.400 -0.492 0.000 0.849 42 E CB 0.081 29.444 29.700 -0.561 0.000 0.774 42 E HN 0.822 nan 8.360 nan 0.000 0.506 43 D N 0.741 121.138 120.400 -0.004 0.000 2.395 43 D HA -0.013 4.628 4.640 0.000 0.000 0.226 43 D C 0.604 177.028 176.300 0.207 0.000 1.146 43 D CA -0.387 53.662 54.000 0.082 0.000 0.830 43 D CB -0.358 40.467 40.800 0.041 0.000 0.958 43 D HN 0.020 nan 8.370 nan 0.000 0.501 44 I N 1.699 122.419 120.570 0.251 0.000 2.815 44 I HA -0.021 4.149 4.170 0.000 0.000 0.291 44 I C -0.264 176.059 176.117 0.342 0.000 1.209 44 I CA 0.207 61.691 61.300 0.307 0.000 1.431 44 I CB 0.193 38.378 38.000 0.309 0.000 1.351 44 I HN 0.129 nan 8.210 nan 0.000 0.585 45 H N 7.188 126.388 119.070 0.216 0.000 2.589 45 H HA 0.252 4.808 4.556 0.000 0.000 0.335 45 H C -1.926 173.572 175.328 0.284 0.000 1.019 45 H CA -0.889 55.284 56.048 0.208 0.000 1.213 45 H CB 0.926 30.763 29.762 0.124 0.000 1.472 45 H HN 0.656 nan 8.280 nan 0.000 0.508 46 Y N 6.768 127.044 120.300 -0.039 0.000 2.345 46 Y HA 0.260 4.810 4.550 0.000 0.000 0.331 46 Y C -1.796 174.080 175.900 -0.039 0.000 0.959 46 Y CA -0.925 57.168 58.100 -0.011 0.000 1.204 46 Y CB 0.685 39.207 38.460 0.104 0.000 1.135 46 Y HN 0.637 nan 8.280 nan 0.000 0.477 47 W N 9.389 130.452 121.300 -0.394 0.000 2.830 47 W HA 0.511 5.171 4.660 0.000 0.000 0.335 47 W C -2.043 174.372 176.519 -0.174 0.000 1.043 47 W CA -1.979 55.195 57.345 -0.285 0.000 1.239 47 W CB 1.708 30.876 29.460 -0.487 0.000 1.378 47 W HN 0.515 nan 8.180 nan 0.000 0.456 48 M N 10.483 130.066 119.600 -0.029 0.000 1.998 48 M HA 0.344 4.824 4.480 0.000 0.000 0.289 48 M C -2.571 173.621 176.300 -0.181 0.000 0.886 48 M CA -1.753 53.442 55.300 -0.175 0.000 0.853 48 M CB 1.214 33.836 32.600 0.037 0.000 1.462 48 M HN 0.039 nan 8.290 nan 0.000 0.375 49 P HA 0.201 nan 4.420 nan 0.000 0.272 49 P C -0.806 176.341 177.300 -0.256 0.000 1.230 49 P CA 0.069 62.946 63.100 -0.371 0.000 0.788 49 P CB 0.684 31.905 31.700 -0.798 0.000 0.949 50 I N 2.164 122.623 120.570 -0.186 0.000 2.301 50 I HA 0.175 4.345 4.170 0.000 0.000 0.292 50 I C -0.101 175.896 176.117 -0.200 0.000 1.046 50 I CA -0.392 60.845 61.300 -0.105 0.000 1.282 50 I CB -0.050 37.930 38.000 -0.033 0.000 1.409 50 I HN 0.240 nan 8.210 nan 0.000 0.484 51 Y N 5.577 125.865 120.300 -0.020 0.000 2.341 51 Y HA 0.249 4.799 4.550 0.001 0.000 0.340 51 Y C 0.698 176.595 175.900 -0.004 0.000 0.997 51 Y CA -0.711 57.380 58.100 -0.016 0.000 1.149 51 Y CB 0.867 39.305 38.460 -0.036 0.000 1.171 51 Y HN 0.538 nan 8.280 nan 0.000 0.494 52 E N 2.434 122.715 120.200 0.134 0.000 2.318 52 E HA 0.270 4.620 4.350 0.000 0.000 0.265 52 E C -0.886 175.765 176.600 0.085 0.000 1.069 52 E CA -1.119 55.332 56.400 0.086 0.000 0.893 52 E CB 0.822 30.552 29.700 0.051 0.000 1.076 52 E HN 0.389 nan 8.360 nan 0.000 0.414 53 Q N 1.977 121.809 119.800 0.054 0.000 2.296 53 Q HA 0.248 4.588 4.340 0.000 0.000 0.263 53 Q C -0.526 175.494 176.000 0.034 0.000 1.026 53 Q CA 0.322 56.148 55.803 0.038 0.000 0.912 53 Q CB 0.912 29.665 28.738 0.025 0.000 1.198 53 Q HN 0.435 nan 8.270 nan 0.000 0.407 54 R N 1.651 122.171 120.500 0.033 0.000 2.807 54 R HA 0.535 4.875 4.340 0.000 0.000 0.276 54 R C -0.150 176.162 176.300 0.021 0.000 0.979 54 R CA -0.954 55.164 56.100 0.029 0.000 0.928 54 R CB 1.667 31.989 30.300 0.037 0.000 1.191 54 R HN 0.442 nan 8.270 nan 0.000 0.471 55 L N 1.421 122.654 121.223 0.017 0.000 2.461 55 L HA 0.014 4.355 4.340 0.000 0.000 0.272 55 L C 1.472 178.350 176.870 0.013 0.000 1.197 55 L CA 0.198 55.046 54.840 0.013 0.000 0.836 55 L CB 0.664 42.730 42.059 0.011 0.000 1.105 55 L HN 0.796 nan 8.230 nan 0.000 0.477 56 T N 0.984 115.543 114.554 0.009 0.000 2.721 56 T HA -0.229 4.121 4.350 0.000 0.000 0.268 56 T C 1.745 176.451 174.700 0.011 0.000 1.038 56 T CA 2.039 64.144 62.100 0.009 0.000 1.145 56 T CB -0.281 68.590 68.868 0.005 0.000 0.858 56 T HN 0.641 nan 8.240 nan 0.000 0.459 57 R N 1.606 122.112 120.500 0.010 0.000 2.237 57 R HA 0.045 4.386 4.340 0.000 0.000 0.219 57 R C 0.826 177.133 176.300 0.013 0.000 1.080 57 R CA 0.734 56.840 56.100 0.010 0.000 0.995 57 R CB -0.374 29.931 30.300 0.009 0.000 0.875 57 R HN 0.235 nan 8.270 nan 0.000 0.462 58 D N 1.655 122.064 120.400 0.016 0.000 2.450 58 D HA -0.015 4.625 4.640 0.000 0.000 0.247 58 D C 0.005 176.318 176.300 0.021 0.000 1.162 58 D CA 0.164 54.175 54.000 0.019 0.000 0.879 58 D CB 0.771 41.584 40.800 0.023 0.000 1.163 58 D HN 0.315 nan 8.370 nan 0.000 0.472 59 R N 2.873 123.385 120.500 0.021 0.000 2.393 59 R HA 0.139 4.479 4.340 0.000 0.000 0.244 59 R C 0.588 176.904 176.300 0.026 0.000 0.920 59 R CA -0.397 55.716 56.100 0.022 0.000 1.076 59 R CB 0.678 30.988 30.300 0.018 0.000 1.119 59 R HN 0.203 nan 8.270 nan 0.000 0.524 60 R N 2.333 122.850 120.500 0.029 0.000 2.679 60 R HA 0.081 4.421 4.340 0.000 0.000 0.268 60 R C -1.931 174.394 176.300 0.042 0.000 1.044 60 R CA -1.057 55.063 56.100 0.032 0.000 1.105 60 R CB -0.048 30.272 30.300 0.032 0.000 0.989 60 R HN -0.013 nan 8.270 nan 0.000 0.447 61 P HA 0.067 nan 4.420 nan 0.000 0.276 61 P C -0.794 176.549 177.300 0.071 0.000 1.244 61 P CA -0.354 62.779 63.100 0.055 0.000 0.801 61 P CB 0.544 32.273 31.700 0.049 0.000 1.006 62 D N 1.181 121.637 120.400 0.094 0.000 2.378 62 D HA 0.114 4.755 4.640 0.000 0.000 0.238 62 D C -1.826 174.536 176.300 0.104 0.000 1.180 62 D CA -0.551 53.525 54.000 0.128 0.000 0.895 62 D CB -0.451 40.454 40.800 0.175 0.000 1.192 62 D HN 0.284 nan 8.370 nan 0.000 0.438 63 P HA 0.030 nan 4.420 nan 0.000 0.265 63 P C -0.093 177.369 177.300 0.270 0.000 1.193 63 P CA -0.094 63.041 63.100 0.057 0.000 0.765 63 P CB 0.311 31.916 31.700 -0.158 0.000 0.823 64 T N -0.291 114.404 114.554 0.235 0.000 2.938 64 T HA 0.456 4.806 4.350 0.000 0.000 0.285 64 T C -2.108 172.606 174.700 0.024 0.000 1.028 64 T CA -2.281 59.928 62.100 0.181 0.000 1.005 64 T CB 1.042 69.930 68.868 0.033 0.000 1.157 64 T HN 0.012 nan 8.240 nan 0.000 0.550 65 P HA 0.046 nan 4.420 nan 0.000 0.231 65 P C 0.473 177.633 177.300 -0.234 0.000 1.158 65 P CA 0.771 63.515 63.100 -0.593 0.000 0.763 65 P CB -0.020 31.222 31.700 -0.763 0.000 0.805 66 D N -1.400 118.924 120.400 -0.127 0.000 2.339 66 D HA -0.016 4.624 4.640 0.000 0.000 0.217 66 D C 0.032 176.322 176.300 -0.015 0.000 1.050 66 D CA 0.221 54.181 54.000 -0.067 0.000 0.856 66 D CB -0.049 40.718 40.800 -0.055 0.000 0.922 66 D HN 0.012 nan 8.370 nan 0.000 0.518 67 D N -0.157 120.255 120.400 0.019 0.000 2.392 67 D HA 0.439 5.079 4.640 0.000 0.000 0.246 67 D C -0.087 176.256 176.300 0.071 0.000 1.013 67 D CA -0.724 53.303 54.000 0.046 0.000 0.993 67 D CB 1.308 42.143 40.800 0.059 0.000 1.219 67 D HN 0.061 nan 8.370 nan 0.000 0.538 68 A N 0.093 122.942 122.820 0.049 0.000 2.587 68 A HA 0.432 4.752 4.320 0.000 0.000 0.235 68 A C -0.086 177.553 177.584 0.091 0.000 1.044 68 A CA 0.538 52.605 52.037 0.051 0.000 0.754 68 A CB -0.235 18.779 19.000 0.023 0.000 0.968 68 A HN 0.587 nan 8.150 nan 0.000 0.509 69 A N 2.046 124.932 122.820 0.111 0.000 2.574 69 A HA 0.621 4.942 4.320 0.000 0.000 0.297 69 A C 0.468 178.107 177.584 0.092 0.000 1.062 69 A CA -0.466 51.662 52.037 0.152 0.000 0.686 69 A CB 0.482 19.708 19.000 0.376 0.000 1.285 69 A HN 0.722 nan 8.150 nan 0.000 0.403 70 I N -0.166 120.444 120.570 0.066 0.000 2.286 70 I HA -0.066 4.104 4.170 0.000 0.000 0.245 70 I C -0.127 175.920 176.117 -0.117 0.000 1.104 70 I CA 1.320 62.604 61.300 -0.027 0.000 1.397 70 I CB -0.129 37.867 38.000 -0.007 0.000 1.072 70 I HN 0.601 nan 8.210 nan 0.000 0.417 71 Y N 0.096 120.434 120.300 0.064 0.000 2.409 71 Y HA 0.463 5.014 4.550 0.001 0.000 0.343 71 Y C -0.122 175.931 175.900 0.255 0.000 0.973 71 Y CA -1.070 57.114 58.100 0.140 0.000 1.064 71 Y CB 1.251 39.850 38.460 0.232 0.000 1.207 71 Y HN -0.124 nan 8.280 nan 0.000 0.452 72 N N 2.631 121.548 118.700 0.363 0.000 2.824 72 N HA 0.154 4.894 4.740 0.000 0.000 0.224 72 N C -2.221 173.471 175.510 0.304 0.000 1.418 72 N CA -0.284 52.973 53.050 0.344 0.000 0.743 72 N CB 0.431 39.068 38.487 0.250 0.000 1.395 72 N HN 0.617 nan 8.380 nan 0.000 0.548 73 D N 0.097 120.714 120.400 0.360 0.000 2.575 73 D HA 0.275 4.916 4.640 0.000 0.000 0.236 73 D C -0.212 176.283 176.300 0.326 0.000 1.075 73 D CA -0.190 53.980 54.000 0.284 0.000 0.860 73 D CB 2.047 42.990 40.800 0.238 0.000 1.475 73 D HN 0.442 nan 8.370 nan 0.000 0.474 74 D N -0.431 120.104 120.400 0.225 0.000 2.529 74 D HA 0.101 4.741 4.640 0.000 0.000 0.273 74 D C 0.968 177.389 176.300 0.202 0.000 1.197 74 D CA -0.640 53.493 54.000 0.221 0.000 1.070 74 D CB 0.379 41.275 40.800 0.160 0.000 1.134 74 D HN 0.218 nan 8.370 nan 0.000 0.590 75 F N 0.215 120.204 119.950 0.065 0.000 2.102 75 F HA 0.037 4.565 4.527 0.000 0.000 0.298 75 F C 2.352 178.162 175.800 0.017 0.000 1.105 75 F CA 2.476 60.490 58.000 0.023 0.000 1.239 75 F CB -0.553 38.450 39.000 0.005 0.000 0.991 75 F HN 0.458 nan 8.300 nan 0.000 0.474 76 G N -0.606 108.303 108.800 0.182 0.000 2.442 76 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 76 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 76 G C 1.491 176.388 174.900 -0.006 0.000 1.141 76 G CA 1.058 46.200 45.100 0.071 0.000 0.763 76 G HN 0.461 nan 8.290 nan 0.000 0.554 77 E N -0.617 119.595 120.200 0.020 0.000 2.112 77 E HA 0.028 4.379 4.350 0.000 0.000 0.190 77 E C 2.367 178.964 176.600 -0.006 0.000 0.979 77 E CA 0.070 56.484 56.400 0.024 0.000 0.814 77 E CB -0.096 29.643 29.700 0.064 0.000 0.762 77 E HN 0.244 nan 8.360 nan 0.000 0.460 78 L N 1.600 122.782 121.223 -0.069 0.000 2.046 78 L HA -0.187 4.154 4.340 0.000 0.000 0.208 78 L C 2.194 178.967 176.870 -0.163 0.000 1.077 78 L CA 1.769 56.529 54.840 -0.133 0.000 0.747 78 L CB -0.397 41.498 42.059 -0.274 0.000 0.896 78 L HN -0.046 nan 8.230 nan 0.000 0.432 79 K N -1.087 119.137 120.400 -0.293 0.000 2.063 79 K HA -0.265 4.056 4.320 0.000 0.000 0.208 79 K C 2.194 178.761 176.600 -0.056 0.000 1.048 79 K CA 1.766 57.915 56.287 -0.230 0.000 0.928 79 K CB -0.158 32.194 32.500 -0.247 0.000 0.713 79 K HN 0.416 nan 8.250 nan 0.000 0.442 80 Q N 0.482 120.270 119.800 -0.021 0.000 2.050 80 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 80 Q C 2.069 178.124 176.000 0.092 0.000 0.980 80 Q CA 1.568 57.391 55.803 0.033 0.000 0.840 80 Q CB 0.026 28.782 28.738 0.029 0.000 0.898 80 Q HN 0.305 nan 8.270 nan 0.000 0.424 81 R N -0.468 120.103 120.500 0.119 0.000 2.091 81 R HA -0.124 4.216 4.340 0.000 0.000 0.238 81 R C 2.404 178.895 176.300 0.319 0.000 1.136 81 R CA 1.498 57.735 56.100 0.229 0.000 0.959 81 R CB -0.348 30.067 30.300 0.190 0.000 0.856 81 R HN 0.160 nan 8.270 nan 0.000 0.437 82 V N 1.520 121.605 119.914 0.284 0.000 2.332 82 V HA -0.227 3.893 4.120 0.000 0.000 0.248 82 V C 2.143 178.458 176.094 0.368 0.000 1.055 82 V CA 1.749 64.243 62.300 0.323 0.000 1.038 82 V CB -0.362 31.592 31.823 0.219 0.000 0.651 82 V HN 0.305 nan 8.190 nan 0.000 0.450 83 E N -0.095 120.246 120.200 0.235 0.000 2.150 83 E HA -0.220 4.130 4.350 0.000 0.000 0.193 83 E C 2.246 178.976 176.600 0.216 0.000 0.985 83 E CA 0.836 57.380 56.400 0.240 0.000 0.814 83 E CB -0.450 29.310 29.700 0.099 0.000 0.752 83 E HN 0.548 nan 8.360 nan 0.000 0.466 84 R N 0.906 121.490 120.500 0.140 0.000 2.153 84 R HA -0.159 4.181 4.340 0.000 0.000 0.252 84 R C 1.968 178.268 176.300 0.000 0.000 1.158 84 R CA 1.179 57.294 56.100 0.025 0.000 0.975 84 R CB -0.250 30.018 30.300 -0.054 0.000 0.871 84 R HN 0.157 nan 8.270 nan 0.000 0.450 85 L N -0.655 120.624 121.223 0.093 0.000 2.591 85 L HA 0.034 4.374 4.340 0.000 0.000 0.228 85 L C 0.847 177.662 176.870 -0.093 0.000 1.133 85 L CA 0.254 55.098 54.840 0.007 0.000 0.880 85 L CB 0.026 42.116 42.059 0.052 0.000 1.033 85 L HN 0.175 nan 8.230 nan 0.000 0.450 86 Y N -1.904 118.430 120.300 0.057 0.000 2.886 86 Y HA 0.104 4.654 4.550 0.000 0.000 0.244 86 Y C 2.367 178.268 175.900 0.002 0.000 1.017 86 Y CA 0.154 58.283 58.100 0.049 0.000 1.389 86 Y CB -0.005 38.501 38.460 0.076 0.000 1.477 86 Y HN -0.144 nan 8.280 nan 0.000 0.466 87 S N 0.235 116.057 115.700 0.203 0.000 2.660 87 S HA 0.218 4.688 4.470 0.000 0.000 0.228 87 S C 0.597 175.204 174.600 0.011 0.000 0.966 87 S CA 0.643 58.896 58.200 0.089 0.000 0.940 87 S CB -0.729 62.513 63.200 0.070 0.000 0.773 87 S HN 0.426 nan 8.310 nan 0.000 0.535 88 G N 1.127 109.910 108.800 -0.030 0.000 2.662 88 G HA2 0.524 4.484 3.960 0.000 0.000 0.302 88 G HA3 0.524 4.484 3.960 0.000 0.000 0.302 88 G C -1.281 173.487 174.900 -0.220 0.000 1.389 88 G CA -1.039 43.988 45.100 -0.122 0.000 0.998 88 G HN 0.181 nan 8.290 nan 0.000 0.502 89 Q N 0.728 120.327 119.800 -0.334 0.000 2.325 89 Q HA 0.385 4.726 4.340 0.000 0.000 0.256 89 Q C -0.157 175.344 176.000 -0.831 0.000 1.142 89 Q CA -0.338 55.076 55.803 -0.648 0.000 0.902 89 Q CB 1.343 29.547 28.738 -0.891 0.000 1.350 89 Q HN 0.179 nan 8.270 nan 0.000 0.449 90 V N 3.781 123.330 119.914 -0.610 0.000 2.333 90 V HA 0.129 4.249 4.120 0.000 0.000 0.274 90 V C 0.111 175.977 176.094 -0.380 0.000 1.028 90 V CA -0.612 61.407 62.300 -0.468 0.000 0.851 90 V CB 0.465 32.122 31.823 -0.277 0.000 1.000 90 V HN 0.933 nan 8.190 nan 0.000 0.456 91 W N 2.751 124.029 121.300 -0.037 0.000 2.436 91 W HA -0.070 4.590 4.660 0.000 0.000 0.284 91 W C 2.223 178.725 176.519 -0.028 0.000 1.225 91 W CA 0.322 57.651 57.345 -0.027 0.000 1.271 91 W CB -0.167 29.280 29.460 -0.022 0.000 1.114 91 W HN 0.484 nan 8.180 nan 0.000 0.559 92 M N 0.025 119.709 119.600 0.139 0.000 2.267 92 M HA -0.168 4.312 4.480 0.000 0.000 0.263 92 M C 0.989 177.312 176.300 0.037 0.000 1.063 92 M CA 1.410 56.752 55.300 0.070 0.000 1.090 92 M CB -0.203 32.409 32.600 0.020 0.000 1.392 92 M HN -0.155 nan 8.290 nan 0.000 0.422 93 E N 0.244 120.443 120.200 -0.002 0.000 2.370 93 E HA 0.062 4.412 4.350 0.000 0.000 0.194 93 E C -0.737 175.863 176.600 0.000 0.000 1.057 93 E CA 0.186 56.577 56.400 -0.015 0.000 1.011 93 E CB -0.201 29.463 29.700 -0.061 0.000 1.132 93 E HN 0.218 nan 8.360 nan 0.000 0.450 94 D N 2.150 122.584 120.400 0.058 0.000 2.460 94 D HA 0.192 4.832 4.640 0.000 0.000 0.232 94 D C -2.217 174.137 176.300 0.090 0.000 1.079 94 D CA -1.994 52.060 54.000 0.090 0.000 0.864 94 D CB 1.238 42.159 40.800 0.202 0.000 1.048 94 D HN -0.087 nan 8.370 nan 0.000 0.523 95 P HA 0.445 nan 4.420 nan 0.000 0.278 95 P C -2.766 174.550 177.300 0.026 0.000 1.266 95 P CA -1.648 61.474 63.100 0.036 0.000 0.807 95 P CB -0.018 31.701 31.700 0.032 0.000 1.094 96 P HA 0.014 nan 4.420 nan 0.000 0.266 96 P C 0.310 177.627 177.300 0.029 0.000 1.195 96 P CA 0.253 63.365 63.100 0.020 0.000 0.768 96 P CB 0.068 31.781 31.700 0.022 0.000 0.838 97 S N 2.470 118.190 115.700 0.033 0.000 2.589 97 S HA 0.215 4.685 4.470 0.000 0.000 0.265 97 S C 0.072 174.694 174.600 0.037 0.000 1.342 97 S CA -0.462 57.758 58.200 0.033 0.000 1.005 97 S CB 0.467 63.687 63.200 0.032 0.000 0.909 97 S HN 0.257 nan 8.310 nan 0.000 0.555 98 K N 0.456 120.873 120.400 0.028 0.000 2.130 98 K HA 0.633 4.953 4.320 0.000 0.000 0.268 98 K C -0.739 175.864 176.600 0.006 0.000 0.983 98 K CA -0.513 55.791 56.287 0.027 0.000 0.893 98 K CB 1.456 33.973 32.500 0.028 0.000 1.066 98 K HN 0.673 nan 8.250 nan 0.000 0.450 99 I N 1.347 121.919 120.570 0.004 0.000 2.722 99 I HA 0.379 4.549 4.170 0.000 0.000 0.295 99 I C -1.574 174.512 176.117 -0.052 0.000 1.161 99 I CA -0.773 60.475 61.300 -0.086 0.000 1.032 99 I CB 2.014 39.926 38.000 -0.146 0.000 1.244 99 I HN 0.574 nan 8.210 nan 0.000 0.421 100 R N 5.190 125.621 120.500 -0.116 0.000 2.574 100 R HA 0.529 4.869 4.340 0.000 0.000 0.288 100 R C -2.205 174.025 176.300 -0.116 0.000 1.004 100 R CA -0.502 55.570 56.100 -0.047 0.000 0.895 100 R CB 1.656 31.972 30.300 0.027 0.000 1.191 100 R HN 0.555 nan 8.270 nan 0.000 0.444 101 Y N 3.354 123.541 120.300 -0.189 0.000 2.393 101 Y HA 0.463 5.014 4.550 0.000 0.000 0.341 101 Y C -0.735 174.944 175.900 -0.369 0.000 0.988 101 Y CA -0.663 57.371 58.100 -0.109 0.000 1.078 101 Y CB 1.544 39.983 38.460 -0.035 0.000 1.203 101 Y HN 0.399 nan 8.280 nan 0.000 0.453 102 F N 2.523 122.572 119.950 0.165 0.000 2.366 102 F HA 0.505 5.032 4.527 0.000 0.000 0.366 102 F C -0.586 175.268 175.800 0.090 0.000 1.096 102 F CA -1.037 57.023 58.000 0.101 0.000 1.060 102 F CB 1.000 40.041 39.000 0.068 0.000 1.282 102 F HN 0.085 nan 8.300 nan 0.000 0.450 103 V N 2.513 122.523 119.914 0.161 0.000 2.394 103 V HA 0.645 4.765 4.120 0.000 0.000 0.282 103 V C -0.083 176.073 176.094 0.104 0.000 1.031 103 V CA -0.251 62.107 62.300 0.096 0.000 0.881 103 V CB 1.491 33.317 31.823 0.006 0.000 0.982 103 V HN 0.751 nan 8.190 nan 0.000 0.451 104 S N 3.407 119.165 115.700 0.096 0.000 2.651 104 S HA 0.570 5.040 4.470 0.000 0.000 0.279 104 S C 0.063 174.715 174.600 0.087 0.000 1.148 104 S CA -0.483 57.775 58.200 0.096 0.000 0.837 104 S CB 1.264 64.522 63.200 0.097 0.000 1.138 104 S HN 0.901 nan 8.310 nan 0.000 0.478 105 N N 0.285 119.040 118.700 0.092 0.000 2.740 105 N HA -0.140 4.600 4.740 0.000 0.000 0.248 105 N C -0.743 174.832 175.510 0.109 0.000 1.062 105 N CA 0.734 53.838 53.050 0.090 0.000 0.704 105 N CB -1.198 37.331 38.487 0.071 0.000 0.968 105 N HN 0.371 nan 8.380 nan 0.000 0.547 106 V N 0.710 120.706 119.914 0.136 0.000 2.485 106 V HA 0.084 4.204 4.120 0.000 0.000 0.287 106 V C 0.681 176.867 176.094 0.153 0.000 1.022 106 V CA 0.620 63.003 62.300 0.138 0.000 1.067 106 V CB 0.984 32.863 31.823 0.093 0.000 0.967 106 V HN 0.174 nan 8.190 nan 0.000 0.479 107 E N 3.426 123.677 120.200 0.085 0.000 2.241 107 E HA 0.707 5.057 4.350 0.000 0.000 0.263 107 E C -0.634 175.872 176.600 -0.156 0.000 0.882 107 E CA -0.547 55.835 56.400 -0.032 0.000 0.769 107 E CB 2.193 31.903 29.700 0.017 0.000 1.185 107 E HN 0.768 nan 8.360 nan 0.000 0.415 108 A N 3.209 125.820 122.820 -0.347 0.000 2.355 108 A HA 0.842 5.163 4.320 0.000 0.000 0.324 108 A C -1.313 175.925 177.584 -0.577 0.000 1.117 108 A CA -0.496 51.360 52.037 -0.302 0.000 0.785 108 A CB 0.618 19.491 19.000 -0.211 0.000 1.254 108 A HN 0.503 nan 8.150 nan 0.000 0.453 109 F N 0.552 120.513 119.950 0.018 0.000 2.569 109 F HA 0.350 4.877 4.527 0.000 0.000 0.312 109 F C 0.176 175.993 175.800 0.029 0.000 1.109 109 F CA -0.597 57.420 58.000 0.029 0.000 0.919 109 F CB 1.965 40.982 39.000 0.029 0.000 1.211 109 F HN 0.468 nan 8.300 nan 0.000 0.446 110 E N 1.601 121.915 120.200 0.190 0.000 2.324 110 E HA 0.312 4.662 4.350 0.000 0.000 0.271 110 E C 0.199 176.883 176.600 0.141 0.000 1.028 110 E CA 0.052 56.533 56.400 0.135 0.000 0.890 110 E CB 1.548 31.309 29.700 0.102 0.000 1.004 110 E HN 0.757 nan 8.360 nan 0.000 0.431 111 A N 2.748 125.644 122.820 0.127 0.000 2.431 111 A HA 0.455 4.775 4.320 0.000 0.000 0.239 111 A C 0.822 178.465 177.584 0.097 0.000 1.230 111 A CA 0.554 52.660 52.037 0.115 0.000 0.928 111 A CB 0.316 19.392 19.000 0.126 0.000 1.006 111 A HN 0.723 nan 8.150 nan 0.000 0.520 112 G N -0.371 108.483 108.800 0.091 0.000 2.650 112 G HA2 0.200 4.160 3.960 0.000 0.000 0.686 112 G HA3 0.200 4.160 3.960 0.000 0.000 0.686 112 G C -0.050 174.895 174.900 0.074 0.000 1.205 112 G CA 0.116 45.259 45.100 0.072 0.000 0.781 112 G HN 1.361 nan 8.290 nan 0.000 0.648 113 N N -0.794 117.935 118.700 0.049 0.000 2.714 113 N HA 0.062 4.803 4.740 0.000 0.000 0.250 113 N C 1.951 177.482 175.510 0.036 0.000 1.117 113 N CA 3.284 56.353 53.050 0.032 0.000 0.719 113 N CB -0.976 37.525 38.487 0.022 0.000 1.081 113 N HN 2.732 nan 8.380 nan 0.000 0.557 114 G N -1.792 107.040 108.800 0.053 0.000 2.168 114 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 114 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 114 G C -0.098 174.866 174.900 0.106 0.000 0.977 114 G CA 0.784 45.922 45.100 0.063 0.000 0.659 114 G HN 0.688 nan 8.290 nan 0.000 0.533 115 E N -0.658 119.623 120.200 0.135 0.000 2.283 115 E HA 0.718 5.068 4.350 0.000 0.000 0.267 115 E C 0.051 176.758 176.600 0.179 0.000 1.045 115 E CA -0.642 55.890 56.400 0.220 0.000 0.884 115 E CB 1.308 31.202 29.700 0.324 0.000 1.106 115 E HN 0.266 nan 8.360 nan 0.000 0.408 116 L N 1.661 122.985 121.223 0.168 0.000 2.385 116 L HA 0.357 4.698 4.340 0.000 0.000 0.273 116 L C -0.812 176.101 176.870 0.071 0.000 0.990 116 L CA -0.937 53.960 54.840 0.095 0.000 0.821 116 L CB 1.701 43.768 42.059 0.013 0.000 1.279 116 L HN 0.354 nan 8.230 nan 0.000 0.412 117 D N 2.918 123.387 120.400 0.116 0.000 2.274 117 D HA 0.434 5.074 4.640 0.000 0.000 0.239 117 D C -0.698 175.705 176.300 0.172 0.000 1.104 117 D CA -0.040 54.033 54.000 0.123 0.000 0.840 117 D CB 2.505 43.393 40.800 0.147 0.000 1.100 117 D HN 0.031 nan 8.370 nan 0.000 0.477 118 V N 3.555 123.535 119.914 0.110 0.000 2.483 118 V HA 0.356 4.476 4.120 0.000 0.000 0.297 118 V C 0.115 176.297 176.094 0.146 0.000 1.027 118 V CA -0.814 61.553 62.300 0.112 0.000 0.855 118 V CB 1.634 33.478 31.823 0.036 0.000 0.995 118 V HN 0.326 nan 8.190 nan 0.000 0.424 119 L N 4.427 125.753 121.223 0.172 0.000 2.325 119 L HA 0.879 5.219 4.340 0.000 0.000 0.279 119 L C 0.263 177.205 176.870 0.121 0.000 1.054 119 L CA -0.039 54.884 54.840 0.138 0.000 0.804 119 L CB 1.931 44.093 42.059 0.171 0.000 1.200 119 L HN 0.873 nan 8.230 nan 0.000 0.436 120 S N 0.664 116.406 115.700 0.071 0.000 2.565 120 S HA 0.543 5.014 4.470 0.000 0.000 0.269 120 S C -1.287 173.326 174.600 0.022 0.000 1.153 120 S CA -1.171 57.058 58.200 0.049 0.000 0.835 120 S CB 1.820 65.024 63.200 0.006 0.000 1.122 120 S HN 0.463 nan 8.310 nan 0.000 0.462 121 N N 0.673 119.394 118.700 0.035 0.000 2.430 121 N HA 0.643 5.383 4.740 0.000 0.000 0.292 121 N C -1.078 174.465 175.510 0.055 0.000 1.051 121 N CA -0.411 52.662 53.050 0.038 0.000 0.917 121 N CB 1.049 39.565 38.487 0.048 0.000 1.164 121 N HN 0.693 nan 8.380 nan 0.000 0.484 122 I N 1.645 122.255 120.570 0.067 0.000 2.498 122 I HA 0.333 4.503 4.170 0.000 0.000 0.290 122 I C -0.948 175.249 176.117 0.133 0.000 1.032 122 I CA -0.990 60.379 61.300 0.115 0.000 1.073 122 I CB 2.075 40.152 38.000 0.128 0.000 1.251 122 I HN 0.137 nan 8.210 nan 0.000 0.426 123 L N 8.003 129.338 121.223 0.186 0.000 2.333 123 L HA 0.665 5.005 4.340 0.000 0.000 0.280 123 L C -1.049 175.948 176.870 0.211 0.000 1.004 123 L CA -0.426 54.521 54.840 0.178 0.000 0.820 123 L CB 1.747 43.915 42.059 0.182 0.000 1.247 123 L HN 0.343 nan 8.230 nan 0.000 0.416 124 V N 5.925 125.872 119.914 0.055 0.000 2.407 124 V HA 0.384 4.504 4.120 0.000 0.000 0.291 124 V C -1.040 174.970 176.094 -0.141 0.000 1.018 124 V CA -0.539 61.655 62.300 -0.176 0.000 0.842 124 V CB 1.205 32.706 31.823 -0.536 0.000 0.996 124 V HN 0.598 nan 8.190 nan 0.000 0.426 125 Y N 4.606 124.822 120.300 -0.140 0.000 2.331 125 Y HA 0.653 5.204 4.550 0.000 0.000 0.338 125 Y C 0.613 176.421 175.900 -0.154 0.000 0.992 125 Y CA -0.405 57.638 58.100 -0.094 0.000 1.121 125 Y CB 1.555 40.029 38.460 0.022 0.000 1.184 125 Y HN 0.519 nan 8.280 nan 0.000 0.469 126 R N 3.268 123.728 120.500 -0.067 0.000 2.599 126 R HA 0.491 4.831 4.340 0.000 0.000 0.295 126 R C -1.366 174.936 176.300 0.003 0.000 0.963 126 R CA -1.057 55.004 56.100 -0.065 0.000 0.883 126 R CB 1.673 31.903 30.300 -0.117 0.000 1.171 126 R HN 0.638 nan 8.270 nan 0.000 0.450 127 N N 1.376 120.089 118.700 0.022 0.000 2.225 127 N HA 0.479 5.220 4.740 0.000 0.000 0.298 127 N C -1.351 174.173 175.510 0.023 0.000 1.076 127 N CA -1.011 52.058 53.050 0.032 0.000 0.792 127 N CB 1.942 40.458 38.487 0.049 0.000 1.498 127 N HN 0.535 nan 8.380 nan 0.000 0.474 128 R N 0.574 121.087 120.500 0.022 0.000 2.734 128 R HA 0.623 4.963 4.340 0.000 0.000 0.271 128 R C -0.211 176.102 176.300 0.021 0.000 1.021 128 R CA -0.785 55.329 56.100 0.023 0.000 0.893 128 R CB 1.034 31.349 30.300 0.024 0.000 1.244 128 R HN 0.317 nan 8.270 nan 0.000 0.464 129 R N -0.194 120.320 120.500 0.022 0.000 3.835 129 R HA -0.235 4.105 4.340 0.000 0.000 0.455 129 R C 1.011 177.321 176.300 0.017 0.000 0.241 129 R CA 1.761 57.873 56.100 0.020 0.000 1.439 129 R CB -1.554 28.758 30.300 0.019 0.000 0.987 129 R HN 0.918 nan 8.270 nan 0.000 0.570 130 Q N -0.255 119.553 119.800 0.014 0.000 2.178 130 Q HA 0.093 4.433 4.340 0.000 0.000 0.195 130 Q C 1.691 177.698 176.000 0.012 0.000 0.960 130 Q CA 2.307 58.117 55.803 0.012 0.000 0.843 130 Q CB 0.108 28.852 28.738 0.009 0.000 0.927 130 Q HN 0.845 nan 8.270 nan 0.000 0.487 131 T N -2.901 111.659 114.554 0.010 0.000 3.091 131 T HA 0.257 4.607 4.350 0.000 0.000 0.277 131 T C 0.165 174.869 174.700 0.008 0.000 0.996 131 T CA -0.323 61.783 62.100 0.009 0.000 0.897 131 T CB 0.526 69.397 68.868 0.005 0.000 1.109 131 T HN 0.005 nan 8.240 nan 0.000 0.534 132 E N 1.450 121.655 120.200 0.009 0.000 2.259 132 E HA 0.478 4.829 4.350 0.000 0.000 0.281 132 E C -1.280 175.323 176.600 0.004 0.000 1.037 132 E CA -0.464 55.939 56.400 0.004 0.000 0.854 132 E CB 0.853 30.558 29.700 0.007 0.000 1.051 132 E HN 0.202 nan 8.360 nan 0.000 0.409 133 V N 4.017 123.924 119.914 -0.012 0.000 2.668 133 V HA 0.385 4.505 4.120 0.000 0.000 0.304 133 V C -0.345 175.693 176.094 -0.093 0.000 1.071 133 V CA -0.774 61.512 62.300 -0.023 0.000 0.894 133 V CB 1.857 33.686 31.823 0.010 0.000 1.008 133 V HN 0.870 nan 8.190 nan 0.000 0.425 134 T N 1.208 115.673 114.554 -0.150 0.000 2.906 134 T HA 0.892 5.242 4.350 0.000 0.000 0.295 134 T C -1.075 173.363 174.700 -0.438 0.000 1.061 134 T CA -0.829 61.121 62.100 -0.251 0.000 1.000 134 T CB 2.102 70.881 68.868 -0.148 0.000 1.103 134 T HN 0.416 nan 8.240 nan 0.000 0.486 135 V N 2.649 122.209 119.914 -0.591 0.000 2.760 135 V HA 0.557 4.677 4.120 0.000 0.000 0.309 135 V C -0.924 174.790 176.094 -0.632 0.000 1.077 135 V CA -0.814 61.081 62.300 -0.674 0.000 0.910 135 V CB 1.836 33.199 31.823 -0.768 0.000 1.008 135 V HN 0.996 nan 8.190 nan 0.000 0.424 136 H N 1.955 120.895 119.070 -0.217 0.000 2.717 136 H HA 0.685 5.241 4.556 0.000 0.000 0.366 136 H C -0.530 174.769 175.328 -0.048 0.000 1.132 136 H CA -0.464 55.537 56.048 -0.079 0.000 1.180 136 H CB 2.634 32.414 29.762 0.029 0.000 1.678 136 H HN 0.746 nan 8.280 nan 0.000 0.537 137 T N 0.879 115.493 114.554 0.100 0.000 2.876 137 T HA 0.704 5.054 4.350 0.000 0.000 0.289 137 T C -0.620 174.125 174.700 0.075 0.000 1.014 137 T CA -0.798 61.345 62.100 0.073 0.000 0.986 137 T CB 1.349 70.234 68.868 0.029 0.000 1.021 137 T HN 0.239 nan 8.240 nan 0.000 0.458 138 L N 1.483 122.744 121.223 0.064 0.000 2.424 138 L HA 0.803 5.143 4.340 0.000 0.000 0.258 138 L C 0.504 177.379 176.870 0.008 0.000 0.995 138 L CA -0.791 54.069 54.840 0.033 0.000 0.821 138 L CB 2.238 44.323 42.059 0.044 0.000 1.383 138 L HN 1.039 nan 8.230 nan 0.000 0.410 139 G N 0.353 109.138 108.800 -0.026 0.000 2.367 139 G HA2 0.686 4.646 3.960 0.000 0.000 0.314 139 G HA3 0.686 4.646 3.960 0.000 0.000 0.314 139 G C -1.101 173.767 174.900 -0.054 0.000 1.130 139 G CA -0.425 44.654 45.100 -0.035 0.000 0.864 139 G HN 0.589 nan 8.290 nan 0.000 0.486 140 R N 1.183 121.655 120.500 -0.046 0.000 2.534 140 R HA 0.428 4.768 4.340 0.000 0.000 0.301 140 R C -1.003 175.276 176.300 -0.035 0.000 0.961 140 R CA -0.523 55.536 56.100 -0.067 0.000 0.871 140 R CB 1.523 31.772 30.300 -0.085 0.000 1.170 140 R HN 0.530 nan 8.270 nan 0.000 0.446 141 E N 3.111 123.283 120.200 -0.046 0.000 2.235 141 E HA 0.221 4.572 4.350 0.000 0.000 0.252 141 E C -1.405 175.185 176.600 -0.017 0.000 0.886 141 E CA -0.787 55.605 56.400 -0.012 0.000 0.767 141 E CB 1.749 31.438 29.700 -0.018 0.000 1.205 141 E HN 0.454 nan 8.360 nan 0.000 0.421 142 D N 2.199 122.607 120.400 0.013 0.000 2.228 142 D HA 0.301 4.941 4.640 0.000 0.000 0.247 142 D C -0.389 175.862 176.300 -0.081 0.000 0.995 142 D CA -0.534 53.456 54.000 -0.016 0.000 0.903 142 D CB 1.458 42.307 40.800 0.082 0.000 1.205 142 D HN 0.099 nan 8.370 nan 0.000 0.459 143 K N 1.594 121.843 120.400 -0.253 0.000 2.307 143 K HA 0.503 4.823 4.320 0.000 0.000 0.263 143 K C -0.499 175.819 176.600 -0.470 0.000 0.973 143 K CA -0.572 55.456 56.287 -0.432 0.000 0.846 143 K CB 1.690 33.660 32.500 -0.883 0.000 1.100 143 K HN 0.263 nan 8.250 nan 0.000 0.438 144 L N 3.227 124.388 121.223 -0.105 0.000 2.330 144 L HA 0.596 4.937 4.340 0.000 0.000 0.271 144 L C 0.079 177.180 176.870 0.386 0.000 1.013 144 L CA -1.163 53.739 54.840 0.103 0.000 0.816 144 L CB 1.692 43.716 42.059 -0.059 0.000 1.287 144 L HN 0.603 nan 8.230 nan 0.000 0.435 145 R N 0.366 121.123 120.500 0.429 0.000 2.854 145 R HA 0.696 5.036 4.340 0.000 0.000 0.271 145 R C -1.026 175.396 176.300 0.204 0.000 0.994 145 R CA -1.165 55.112 56.100 0.295 0.000 0.945 145 R CB 1.409 31.794 30.300 0.142 0.000 1.194 145 R HN 0.339 nan 8.270 nan 0.000 0.476 146 R N 0.647 121.194 120.500 0.078 0.000 2.489 146 R HA 0.092 4.432 4.340 0.000 0.000 0.287 146 R C -1.015 175.195 176.300 -0.151 0.000 1.053 146 R CA 0.501 56.493 56.100 -0.181 0.000 1.036 146 R CB 0.306 30.499 30.300 -0.180 0.000 0.966 146 R HN 0.703 nan 8.270 nan 0.000 0.432 147 D N 2.141 122.409 120.400 -0.221 0.000 2.386 147 D HA 0.393 5.033 4.640 0.000 0.000 0.247 147 D C 0.506 176.717 176.300 -0.149 0.000 1.336 147 D CA 0.702 54.622 54.000 -0.132 0.000 0.976 147 D CB 0.744 41.504 40.800 -0.066 0.000 1.257 147 D HN 0.540 nan 8.370 nan 0.000 0.570 148 G N 3.974 112.699 108.800 -0.126 0.000 2.591 148 G HA2 -0.400 3.560 3.960 0.000 0.000 0.298 148 G HA3 -0.400 3.560 3.960 0.000 0.000 0.298 148 G C 0.823 175.634 174.900 -0.148 0.000 1.195 148 G CA 0.342 45.377 45.100 -0.109 0.000 0.989 148 G HN 0.535 nan 8.290 nan 0.000 0.551 149 N N 2.092 120.717 118.700 -0.126 0.000 2.314 149 N HA 0.445 5.186 4.740 0.000 0.000 0.200 149 N C 0.845 176.236 175.510 -0.198 0.000 1.135 149 N CA 1.467 54.436 53.050 -0.135 0.000 0.835 149 N CB 0.380 38.828 38.487 -0.065 0.000 0.989 149 N HN 0.877 nan 8.380 nan 0.000 0.478 150 G N -1.448 107.186 108.800 -0.276 0.000 3.259 150 G HA2 0.608 4.568 3.960 0.000 0.000 0.178 150 G HA3 0.608 4.568 3.960 0.000 0.000 0.178 150 G C -1.233 173.200 174.900 -0.779 0.000 1.129 150 G CA -0.407 44.490 45.100 -0.339 0.000 0.816 150 G HN 0.039 nan 8.290 nan 0.000 0.634 151 F N -0.521 119.377 119.950 -0.086 0.000 2.626 151 F HA 0.656 5.183 4.527 0.000 0.000 0.311 151 F C 0.033 175.761 175.800 -0.120 0.000 1.088 151 F CA -0.790 57.076 58.000 -0.223 0.000 0.949 151 F CB 2.673 41.316 39.000 -0.595 0.000 1.322 151 F HN 0.073 nan 8.300 nan 0.000 0.461 152 K N 0.848 121.329 120.400 0.135 0.000 2.375 152 K HA 0.626 4.947 4.320 0.000 0.000 0.249 152 K C -1.571 175.148 176.600 0.198 0.000 0.942 152 K CA -1.083 55.301 56.287 0.160 0.000 0.806 152 K CB 3.129 35.696 32.500 0.112 0.000 1.227 152 K HN 0.434 nan 8.250 nan 0.000 0.430 153 V N 4.548 124.584 119.914 0.204 0.000 2.546 153 V HA 0.231 4.352 4.120 0.000 0.000 0.284 153 V C -0.106 176.129 176.094 0.234 0.000 1.050 153 V CA 0.112 62.523 62.300 0.185 0.000 0.981 153 V CB 0.256 32.208 31.823 0.215 0.000 0.990 153 V HN 0.794 nan 8.190 nan 0.000 0.474 154 F N 5.500 125.517 119.950 0.112 0.000 2.746 154 F HA 0.633 5.161 4.527 0.000 0.000 0.313 154 F C 0.482 176.368 175.800 0.144 0.000 1.095 154 F CA -0.609 57.458 58.000 0.112 0.000 1.224 154 F CB 0.326 39.371 39.000 0.075 0.000 1.060 154 F HN 0.272 nan 8.300 nan 0.000 0.584 155 R N 1.712 122.033 120.500 -0.298 0.000 2.564 155 R HA 0.486 4.826 4.340 0.000 0.000 0.284 155 R C -1.489 174.764 176.300 -0.079 0.000 1.031 155 R CA -0.580 55.455 56.100 -0.109 0.000 0.904 155 R CB 2.422 32.614 30.300 -0.180 0.000 1.199 155 R HN 0.334 nan 8.270 nan 0.000 0.443 156 R N 1.794 122.274 120.500 -0.032 0.000 2.502 156 R HA 0.335 4.675 4.340 0.000 0.000 0.298 156 R C -1.223 174.966 176.300 -0.184 0.000 1.018 156 R CA -0.535 55.492 56.100 -0.122 0.000 0.899 156 R CB 1.510 31.702 30.300 -0.181 0.000 1.181 156 R HN 0.497 nan 8.270 nan 0.000 0.444 157 K N 5.543 125.854 120.400 -0.148 0.000 2.274 157 K HA 0.414 4.734 4.320 0.000 0.000 0.262 157 K C -1.320 175.125 176.600 -0.259 0.000 0.961 157 K CA -0.605 55.554 56.287 -0.213 0.000 0.833 157 K CB 1.091 33.498 32.500 -0.155 0.000 1.102 157 K HN 0.504 nan 8.250 nan 0.000 0.436 158 L N 6.260 127.288 121.223 -0.324 0.000 2.325 158 L HA 0.499 4.839 4.340 0.000 0.000 0.281 158 L C -0.637 176.123 176.870 -0.184 0.000 1.004 158 L CA -0.797 53.898 54.840 -0.242 0.000 0.823 158 L CB 1.579 43.469 42.059 -0.281 0.000 1.236 158 L HN 0.559 nan 8.230 nan 0.000 0.415 159 I N 4.591 125.091 120.570 -0.118 0.000 2.359 159 I HA 0.294 4.464 4.170 0.000 0.000 0.284 159 I C -0.152 175.934 176.117 -0.052 0.000 1.018 159 I CA -0.330 60.924 61.300 -0.076 0.000 1.173 159 I CB 1.198 39.112 38.000 -0.143 0.000 1.326 159 I HN 0.397 nan 8.210 nan 0.000 0.462 160 L N 5.648 126.870 121.223 -0.001 0.000 2.416 160 L HA 0.111 4.452 4.340 0.000 0.000 0.272 160 L C 0.967 177.837 176.870 0.000 0.000 1.161 160 L CA 0.004 54.857 54.840 0.022 0.000 0.845 160 L CB 0.647 42.739 42.059 0.054 0.000 1.119 160 L HN 0.582 nan 8.230 nan 0.000 0.464 161 D N 1.583 121.989 120.400 0.010 0.000 2.249 161 D HA 0.033 4.674 4.640 0.000 0.000 0.205 161 D C 0.673 176.973 176.300 -0.001 0.000 0.962 161 D CA 0.546 54.538 54.000 -0.013 0.000 0.860 161 D CB 0.293 41.086 40.800 -0.012 0.000 0.955 161 D HN 0.550 nan 8.370 nan 0.000 0.505 162 A N 0.631 123.466 122.820 0.026 0.000 2.274 162 A HA 0.397 4.717 4.320 0.000 0.000 0.309 162 A C 1.199 178.805 177.584 0.037 0.000 1.226 162 A CA -0.437 51.615 52.037 0.024 0.000 0.853 162 A CB 1.500 20.516 19.000 0.027 0.000 1.146 162 A HN -0.129 nan 8.150 nan 0.000 0.518 163 R N 2.324 122.840 120.500 0.027 0.000 2.066 163 R HA -0.026 4.314 4.340 0.000 0.000 0.232 163 R C 0.112 176.433 176.300 0.035 0.000 1.131 163 R CA 1.846 57.968 56.100 0.036 0.000 0.955 163 R CB -0.416 29.901 30.300 0.029 0.000 0.851 163 R HN 0.460 nan 8.270 nan 0.000 0.432 164 V N 2.052 121.982 119.914 0.025 0.000 2.350 164 V HA 0.248 4.369 4.120 0.000 0.000 0.276 164 V C -0.451 175.661 176.094 0.030 0.000 1.028 164 V CA -0.595 61.719 62.300 0.024 0.000 0.860 164 V CB 1.299 33.130 31.823 0.012 0.000 0.990 164 V HN 0.260 nan 8.190 nan 0.000 0.453 165 T N 5.569 120.152 114.554 0.049 0.000 2.799 165 T HA 0.137 4.487 4.350 0.000 0.000 0.296 165 T C 0.442 175.175 174.700 0.054 0.000 0.947 165 T CA -0.028 62.123 62.100 0.085 0.000 1.141 165 T CB 0.244 69.181 68.868 0.116 0.000 0.891 165 T HN 0.681 nan 8.240 nan 0.000 0.533 166 Q N 3.017 122.824 119.800 0.012 0.000 3.135 166 Q HA 0.280 4.621 4.340 0.000 0.000 0.344 166 Q C -0.507 175.477 176.000 -0.027 0.000 1.321 166 Q CA -0.343 55.444 55.803 -0.028 0.000 1.050 166 Q CB 0.282 28.978 28.738 -0.071 0.000 1.498 166 Q HN 0.530 nan 8.270 nan 0.000 0.503 167 D N -0.435 119.997 120.400 0.053 0.000 2.623 167 D HA 0.121 4.761 4.640 0.000 0.000 0.241 167 D C 0.153 176.505 176.300 0.086 0.000 1.241 167 D CA -0.557 53.498 54.000 0.091 0.000 0.788 167 D CB 1.445 42.397 40.800 0.254 0.000 1.413 167 D HN -0.080 nan 8.370 nan 0.000 0.429 168 K N 0.312 120.756 120.400 0.072 0.000 2.152 168 K HA -0.090 4.231 4.320 0.000 0.000 0.206 168 K C 0.479 177.116 176.600 0.061 0.000 1.048 168 K CA 1.439 57.758 56.287 0.054 0.000 0.933 168 K CB -0.221 32.305 32.500 0.044 0.000 0.721 168 K HN 0.526 nan 8.250 nan 0.000 0.447 169 N N -2.333 116.424 118.700 0.095 0.000 3.116 169 N HA 0.173 4.913 4.740 0.000 0.000 0.244 169 N C -0.952 174.608 175.510 0.084 0.000 1.485 169 N CA -0.781 52.314 53.050 0.075 0.000 0.884 169 N CB 0.693 39.225 38.487 0.076 0.000 1.415 169 N HN -0.178 nan 8.380 nan 0.000 0.524 170 L N -0.135 121.065 121.223 -0.038 0.000 3.209 170 L HA 0.334 4.674 4.340 0.000 0.000 0.279 170 L C -0.773 175.819 176.870 -0.463 0.000 1.301 170 L CA -0.293 54.368 54.840 -0.297 0.000 1.004 170 L CB -0.046 41.825 42.059 -0.312 0.000 1.402 170 L HN 0.594 nan 8.230 nan 0.000 0.577 171 Y N 2.208 122.363 120.300 -0.241 0.000 2.735 171 Y HA 0.268 4.818 4.550 0.000 0.000 0.354 171 Y C -0.271 175.490 175.900 -0.232 0.000 1.288 171 Y CA -0.924 57.019 58.100 -0.262 0.000 1.836 171 Y CB -0.369 37.981 38.460 -0.184 0.000 1.920 171 Y HN 0.183 nan 8.280 nan 0.000 0.438 172 F N -0.554 119.146 119.950 -0.416 0.000 2.631 172 F HA 0.647 5.174 4.527 0.000 0.000 0.308 172 F C -1.816 173.563 175.800 -0.702 0.000 1.097 172 F CA -2.252 55.441 58.000 -0.512 0.000 0.952 172 F CB 0.639 39.482 39.000 -0.262 0.000 1.307 172 F HN -0.202 nan 8.300 nan 0.000 0.450 173 F N 0.806 120.531 119.950 -0.375 0.000 2.377 173 F HA 0.713 5.240 4.527 0.000 0.000 0.328 173 F C 0.428 175.937 175.800 -0.484 0.000 1.094 173 F CA -0.648 56.956 58.000 -0.659 0.000 1.093 173 F CB 1.314 39.577 39.000 -1.230 0.000 1.214 173 F HN 0.692 nan 8.300 nan 0.000 0.518 174 C N 0.000 119.314 119.300 0.024 0.000 2.653 174 C HA 0.000 4.460 4.460 0.000 0.000 0.325 174 C CA 0.000 59.109 59.018 0.152 0.000 1.963 174 C CB 0.000 27.825 27.740 0.142 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568