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_D 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 0.000 176.122 176.000 0.203 0.000 1.003 5 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 5 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 6 I N 2.963 123.656 120.570 0.204 0.000 2.395 6 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 6 I C -2.185 174.069 176.117 0.229 0.000 1.023 6 I CA -2.029 59.385 61.300 0.190 0.000 1.350 6 I CB 1.182 39.246 38.000 0.107 0.000 1.409 6 I HN 0.435 nan 8.210 nan 0.000 0.507 7 P HA 0.009 nan 4.420 nan 0.000 0.269 7 P C -0.750 176.509 177.300 -0.068 0.000 1.209 7 P CA -0.246 62.803 63.100 -0.086 0.000 0.776 7 P CB 0.496 32.149 31.700 -0.078 0.000 0.876 8 V N 0.339 120.174 119.914 -0.132 0.000 3.237 8 V HA 0.276 4.396 4.120 -0.000 0.000 0.305 8 V C 0.559 176.646 176.094 -0.011 0.000 1.096 8 V CA -0.292 61.984 62.300 -0.041 0.000 1.130 8 V CB -0.295 31.504 31.823 -0.041 0.000 1.048 8 V HN 0.713 nan 8.190 nan 0.000 0.484 9 T N 0.330 114.896 114.554 0.022 0.000 2.856 9 T HA 0.303 4.653 4.350 -0.000 0.000 0.306 9 T C -1.565 173.169 174.700 0.056 0.000 1.062 9 T CA -0.655 61.462 62.100 0.029 0.000 1.083 9 T CB 0.622 69.512 68.868 0.036 0.000 0.984 9 T HN 0.650 nan 8.240 nan 0.000 0.542 10 P HA -0.065 nan 4.420 nan 0.000 0.216 10 P C 1.041 178.427 177.300 0.143 0.000 1.150 10 P CA 0.941 64.083 63.100 0.070 0.000 0.837 10 P CB 0.022 31.738 31.700 0.026 0.000 0.786 11 D N -1.087 119.376 120.400 0.104 0.000 2.117 11 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 11 D C 2.017 178.423 176.300 0.176 0.000 0.982 11 D CA 0.924 54.998 54.000 0.123 0.000 0.828 11 D CB -0.782 40.056 40.800 0.064 0.000 0.967 11 D HN -0.020 nan 8.370 nan 0.000 0.464 12 V N 1.074 121.072 119.914 0.141 0.000 2.343 12 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 12 V C 2.413 178.572 176.094 0.108 0.000 1.051 12 V CA 1.516 63.901 62.300 0.141 0.000 1.036 12 V CB -0.599 31.284 31.823 0.100 0.000 0.654 12 V HN 0.382 nan 8.190 nan 0.000 0.451 13 H N -0.862 118.221 119.070 0.021 0.000 2.289 13 H HA -0.287 4.269 4.556 -0.000 0.000 0.296 13 H C 2.334 177.666 175.328 0.007 0.000 1.091 13 H CA 2.763 58.797 56.048 -0.022 0.000 1.274 13 H CB -0.297 29.456 29.762 -0.015 0.000 1.364 13 H HN 0.518 nan 8.280 nan 0.000 0.490 14 Y N 1.784 122.153 120.300 0.115 0.000 2.081 14 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 14 Y C 2.263 178.174 175.900 0.018 0.000 1.163 14 Y CA 2.317 60.462 58.100 0.075 0.000 1.135 14 Y CB -0.385 38.126 38.460 0.085 0.000 0.970 14 Y HN 0.238 nan 8.280 nan 0.000 0.498 15 D N 0.014 120.527 120.400 0.188 0.000 2.144 15 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 15 D C 2.290 178.642 176.300 0.087 0.000 0.978 15 D CA 1.682 55.807 54.000 0.208 0.000 0.833 15 D CB -0.335 40.670 40.800 0.342 0.000 0.961 15 D HN 0.469 nan 8.370 nan 0.000 0.470 16 I N 1.124 121.586 120.570 -0.180 0.000 2.179 16 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 16 I C 2.331 178.146 176.117 -0.503 0.000 1.088 16 I CA 1.031 61.985 61.300 -0.577 0.000 1.357 16 I CB -0.174 37.371 38.000 -0.758 0.000 1.051 16 I HN -0.027 nan 8.210 nan 0.000 0.409 17 E N 1.014 120.945 120.200 -0.449 0.000 2.058 17 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 17 E C 2.360 178.829 176.600 -0.219 0.000 0.997 17 E CA 1.550 57.770 56.400 -0.299 0.000 0.801 17 E CB -0.244 29.265 29.700 -0.318 0.000 0.746 17 E HN 0.527 nan 8.360 nan 0.000 0.450 18 A N 1.099 123.726 122.820 -0.321 0.000 1.908 18 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 18 A C 1.992 179.550 177.584 -0.043 0.000 1.181 18 A CA 2.157 54.066 52.037 -0.213 0.000 0.627 18 A CB -0.909 17.959 19.000 -0.221 0.000 0.818 18 A HN 0.390 nan 8.150 nan 0.000 0.445 19 H N -2.225 116.792 119.070 -0.088 0.000 2.321 19 H HA -0.185 4.371 4.556 -0.000 0.000 0.300 19 H C 1.811 177.150 175.328 0.019 0.000 1.087 19 H CA 2.257 58.296 56.048 -0.015 0.000 1.319 19 H CB -0.270 29.512 29.762 0.033 0.000 1.379 19 H HN 0.475 nan 8.280 nan 0.000 0.501 20 Y N 0.812 121.090 120.300 -0.037 0.000 2.242 20 Y HA -0.075 4.475 4.550 -0.000 0.000 0.291 20 Y C 2.659 178.445 175.900 -0.189 0.000 1.137 20 Y CA 1.117 59.147 58.100 -0.117 0.000 1.181 20 Y CB -0.432 37.992 38.460 -0.060 0.000 0.989 20 Y HN 0.232 nan 8.280 nan 0.000 0.527 21 R N -0.478 120.019 120.500 -0.006 0.000 2.096 21 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 21 R C 2.434 178.653 176.300 -0.136 0.000 1.127 21 R CA 1.194 57.247 56.100 -0.079 0.000 0.968 21 R CB -0.515 29.742 30.300 -0.072 0.000 0.861 21 R HN 0.277 nan 8.270 nan 0.000 0.440 22 A N 0.946 123.678 122.820 -0.146 0.000 1.929 22 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 22 A C 2.011 179.430 177.584 -0.276 0.000 1.176 22 A CA 1.234 53.166 52.037 -0.174 0.000 0.628 22 A CB -0.313 18.604 19.000 -0.138 0.000 0.816 22 A HN 0.392 nan 8.150 nan 0.000 0.444 23 E N -0.104 119.879 120.200 -0.361 0.000 2.051 23 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 23 E C 1.820 177.887 176.600 -0.889 0.000 0.991 23 E CA 1.523 57.579 56.400 -0.573 0.000 0.799 23 E CB -0.147 29.294 29.700 -0.431 0.000 0.748 23 E HN 0.280 nan 8.360 nan 0.000 0.449 24 V N 1.145 120.710 119.914 -0.581 0.000 2.343 24 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 24 V C 2.600 178.494 176.094 -0.333 0.000 1.051 24 V CA 2.196 64.195 62.300 -0.502 0.000 1.036 24 V CB -0.602 31.048 31.823 -0.289 0.000 0.654 24 V HN 0.299 nan 8.190 nan 0.000 0.451 25 R N -0.408 119.935 120.500 -0.261 0.000 2.096 25 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 25 R C 2.273 178.458 176.300 -0.193 0.000 1.127 25 R CA 1.794 57.791 56.100 -0.172 0.000 0.968 25 R CB -0.237 29.984 30.300 -0.131 0.000 0.861 25 R HN 0.446 nan 8.270 nan 0.000 0.440 26 M N -0.324 119.099 119.600 -0.295 0.000 2.086 26 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 26 M C 1.805 177.934 176.300 -0.284 0.000 1.067 26 M CA 1.466 56.599 55.300 -0.278 0.000 1.116 26 M CB -0.345 32.085 32.600 -0.282 0.000 1.348 26 M HN 0.075 nan 8.290 nan 0.000 0.407 27 F N 1.099 120.842 119.950 -0.345 0.000 2.095 27 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 27 F C 2.574 178.295 175.800 -0.130 0.000 1.104 27 F CA 1.426 59.266 58.000 -0.267 0.000 1.232 27 F CB -1.331 37.481 39.000 -0.313 0.000 0.987 27 F HN 0.252 nan 8.300 nan 0.000 0.475 28 Q N -0.935 118.931 119.800 0.110 0.000 2.297 28 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 28 Q C 1.680 177.684 176.000 0.007 0.000 0.962 28 Q CA 1.659 57.526 55.803 0.107 0.000 0.879 28 Q CB -0.257 28.527 28.738 0.077 0.000 0.947 28 Q HN 0.519 nan 8.270 nan 0.000 0.462 29 T N -4.602 109.909 114.554 -0.072 0.000 3.092 29 T HA 0.345 4.695 4.350 -0.000 0.000 0.258 29 T C 1.178 175.782 174.700 -0.160 0.000 1.031 29 T CA 0.268 62.315 62.100 -0.088 0.000 0.925 29 T CB 0.816 69.638 68.868 -0.077 0.000 1.036 29 T HN 0.330 nan 8.240 nan 0.000 0.544 30 G N 2.000 110.611 108.800 -0.314 0.000 2.153 30 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 30 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 30 G C 0.092 174.649 174.900 -0.572 0.000 0.994 30 G CA 0.078 44.851 45.100 -0.545 0.000 0.698 30 G HN 0.635 nan 8.290 nan 0.000 0.521 31 Q N -0.150 119.406 119.800 -0.407 0.000 3.247 31 Q HA 0.411 4.751 4.340 -0.000 0.000 0.326 31 Q C 0.911 176.930 176.000 0.031 0.000 1.402 31 Q CA -0.518 55.233 55.803 -0.087 0.000 0.994 31 Q CB -0.071 28.644 28.738 -0.038 0.000 1.647 31 Q HN 0.640 nan 8.270 nan 0.000 0.523 32 Y N 0.046 120.572 120.300 0.377 0.000 2.286 32 Y HA -0.097 4.453 4.550 -0.000 0.000 0.293 32 Y C 2.049 178.186 175.900 0.394 0.000 1.124 32 Y CA 0.796 59.154 58.100 0.430 0.000 1.178 32 Y CB 0.118 38.853 38.460 0.459 0.000 1.010 32 Y HN 0.275 nan 8.280 nan 0.000 0.536 33 R N 0.250 121.022 120.500 0.455 0.000 2.096 33 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 33 R C 1.857 178.251 176.300 0.156 0.000 1.127 33 R CA 1.813 58.017 56.100 0.173 0.000 0.968 33 R CB -0.302 29.990 30.300 -0.014 0.000 0.861 33 R HN 0.364 nan 8.270 nan 0.000 0.440 34 E N -0.434 119.873 120.200 0.177 0.000 2.150 34 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 34 E C 1.393 178.083 176.600 0.151 0.000 0.985 34 E CA 0.957 57.431 56.400 0.125 0.000 0.814 34 E CB -0.210 29.548 29.700 0.096 0.000 0.752 34 E HN 0.390 nan 8.360 nan 0.000 0.466 35 W N 0.736 122.047 121.300 0.018 0.000 2.354 35 W HA -0.184 4.476 4.660 -0.000 0.000 0.315 35 W C 1.632 178.180 176.519 0.048 0.000 1.206 35 W CA 0.929 58.271 57.345 -0.005 0.000 1.290 35 W CB -0.442 29.017 29.460 -0.001 0.000 1.152 35 W HN 0.064 nan 8.180 nan 0.000 0.489 36 L N 1.107 122.233 121.223 -0.163 0.000 2.042 36 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 36 L C 2.678 179.529 176.870 -0.031 0.000 1.076 36 L CA 2.478 57.110 54.840 -0.347 0.000 0.749 36 L CB -1.691 40.233 42.059 -0.225 0.000 0.893 36 L HN 0.302 nan 8.230 nan 0.000 0.432 37 Q N -1.414 118.408 119.800 0.036 0.000 2.016 37 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 37 Q C 1.902 177.911 176.000 0.015 0.000 0.978 37 Q CA 1.661 57.499 55.803 0.060 0.000 0.833 37 Q CB -0.262 28.505 28.738 0.049 0.000 0.895 37 Q HN 0.529 nan 8.270 nan 0.000 0.427 38 G N -0.601 108.204 108.800 0.008 0.000 2.603 38 G HA2 0.006 3.966 3.960 -0.000 0.000 0.214 38 G HA3 0.006 3.966 3.960 -0.000 0.000 0.214 38 G C 1.065 175.987 174.900 0.037 0.000 1.140 38 G CA 0.149 45.261 45.100 0.019 0.000 0.800 38 G HN 0.273 nan 8.290 nan 0.000 0.533 39 M N 0.014 119.604 119.600 -0.016 0.000 2.279 39 M HA 0.291 4.771 4.480 -0.000 0.000 0.306 39 M C -0.603 175.697 176.300 -0.000 0.000 0.965 39 M CA 0.249 55.590 55.300 0.069 0.000 1.038 39 M CB 2.174 34.827 32.600 0.088 0.000 1.636 39 M HN -0.169 nan 8.290 nan 0.000 0.574 40 V N 1.172 120.995 119.914 -0.152 0.000 2.495 40 V HA 0.680 4.800 4.120 -0.000 0.000 0.298 40 V C 0.029 176.157 176.094 0.056 0.000 1.031 40 V CA -1.124 61.119 62.300 -0.094 0.000 0.871 40 V CB 1.543 33.129 31.823 -0.396 0.000 0.988 40 V HN 0.269 nan 8.190 nan 0.000 0.432 41 A N 2.937 125.821 122.820 0.108 0.000 2.351 41 A HA 0.428 4.748 4.320 -0.000 0.000 0.257 41 A C 0.960 178.523 177.584 -0.035 0.000 1.087 41 A CA -0.274 51.789 52.037 0.042 0.000 0.798 41 A CB 0.244 19.319 19.000 0.125 0.000 1.033 41 A HN 0.916 nan 8.150 nan 0.000 0.488 42 E N 0.492 120.518 120.200 -0.289 0.000 2.338 42 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 42 E C 0.104 176.635 176.600 -0.114 0.000 1.007 42 E CA 1.074 57.150 56.400 -0.539 0.000 0.849 42 E CB 0.097 29.421 29.700 -0.626 0.000 0.774 42 E HN 0.831 nan 8.360 nan 0.000 0.506 43 D N 0.693 121.092 120.400 -0.002 0.000 2.358 43 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 43 D C 0.703 177.131 176.300 0.212 0.000 1.123 43 D CA -0.415 53.636 54.000 0.086 0.000 0.833 43 D CB -0.412 40.409 40.800 0.035 0.000 0.946 43 D HN 0.015 nan 8.370 nan 0.000 0.505 44 I N 1.753 122.483 120.570 0.267 0.000 2.880 44 I HA -0.043 4.127 4.170 -0.000 0.000 0.296 44 I C -0.174 176.155 176.117 0.353 0.000 1.220 44 I CA 0.373 61.867 61.300 0.324 0.000 1.435 44 I CB 0.218 38.411 38.000 0.323 0.000 1.339 44 I HN 0.139 nan 8.210 nan 0.000 0.583 45 H N 7.210 126.417 119.070 0.229 0.000 2.589 45 H HA 0.260 4.816 4.556 -0.000 0.000 0.335 45 H C -1.941 173.560 175.328 0.288 0.000 1.019 45 H CA -0.905 55.269 56.048 0.210 0.000 1.213 45 H CB 0.928 30.764 29.762 0.123 0.000 1.472 45 H HN 0.669 nan 8.280 nan 0.000 0.508 46 Y N 6.555 126.824 120.300 -0.051 0.000 2.328 46 Y HA 0.268 4.818 4.550 0.000 0.000 0.333 46 Y C -1.770 174.096 175.900 -0.058 0.000 0.958 46 Y CA -0.844 57.246 58.100 -0.017 0.000 1.167 46 Y CB 0.795 39.322 38.460 0.113 0.000 1.151 46 Y HN 0.646 nan 8.280 nan 0.000 0.470 47 W N 9.446 130.474 121.300 -0.455 0.000 2.830 47 W HA 0.492 5.152 4.660 0.000 0.000 0.335 47 W C -2.030 174.362 176.519 -0.212 0.000 1.043 47 W CA -1.934 55.216 57.345 -0.325 0.000 1.239 47 W CB 1.721 30.898 29.460 -0.470 0.000 1.378 47 W HN 0.523 nan 8.180 nan 0.000 0.456 48 M N 10.532 130.104 119.600 -0.047 0.000 1.987 48 M HA 0.355 4.835 4.480 -0.000 0.000 0.298 48 M C -2.560 173.613 176.300 -0.213 0.000 0.892 48 M CA -1.775 53.410 55.300 -0.191 0.000 0.885 48 M CB 1.238 33.845 32.600 0.012 0.000 1.469 48 M HN 0.033 nan 8.290 nan 0.000 0.389 49 P HA 0.184 nan 4.420 nan 0.000 0.272 49 P C -0.824 176.323 177.300 -0.255 0.000 1.230 49 P CA 0.127 62.971 63.100 -0.426 0.000 0.788 49 P CB 0.653 31.838 31.700 -0.857 0.000 0.949 50 I N 2.303 122.757 120.570 -0.192 0.000 2.312 50 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 50 I C -0.041 175.949 176.117 -0.212 0.000 1.031 50 I CA -0.419 60.816 61.300 -0.109 0.000 1.293 50 I CB -0.002 37.971 38.000 -0.044 0.000 1.403 50 I HN 0.247 nan 8.210 nan 0.000 0.484 51 Y N 5.434 125.713 120.300 -0.036 0.000 2.328 51 Y HA 0.280 4.830 4.550 -0.000 0.000 0.337 51 Y C 0.636 176.528 175.900 -0.014 0.000 1.008 51 Y CA -0.679 57.403 58.100 -0.029 0.000 1.129 51 Y CB 1.060 39.492 38.460 -0.048 0.000 1.185 51 Y HN 0.541 nan 8.280 nan 0.000 0.476 52 E N 2.262 122.531 120.200 0.114 0.000 2.250 52 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 52 E C -0.966 175.682 176.600 0.080 0.000 1.033 52 E CA -1.159 55.287 56.400 0.075 0.000 0.888 52 E CB 0.896 30.621 29.700 0.042 0.000 1.151 52 E HN 0.399 nan 8.360 nan 0.000 0.412 53 Q N 1.776 121.607 119.800 0.051 0.000 2.307 53 Q HA 0.275 4.615 4.340 -0.000 0.000 0.259 53 Q C -0.548 175.470 176.000 0.031 0.000 0.998 53 Q CA 0.220 56.045 55.803 0.036 0.000 0.923 53 Q CB 1.082 29.833 28.738 0.023 0.000 1.196 53 Q HN 0.431 nan 8.270 nan 0.000 0.416 54 R N 1.639 122.158 120.500 0.031 0.000 2.807 54 R HA 0.520 4.860 4.340 -0.000 0.000 0.276 54 R C -0.173 176.138 176.300 0.019 0.000 0.979 54 R CA -0.971 55.146 56.100 0.027 0.000 0.928 54 R CB 1.643 31.964 30.300 0.035 0.000 1.191 54 R HN 0.449 nan 8.270 nan 0.000 0.471 55 L N 1.242 122.475 121.223 0.016 0.000 2.514 55 L HA -0.032 4.308 4.340 -0.000 0.000 0.280 55 L C 1.513 178.390 176.870 0.013 0.000 1.223 55 L CA 0.334 55.181 54.840 0.012 0.000 0.864 55 L CB 0.457 42.523 42.059 0.010 0.000 1.118 55 L HN 0.779 nan 8.230 nan 0.000 0.494 56 T N 0.947 115.506 114.554 0.009 0.000 2.881 56 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 56 T C 1.742 176.448 174.700 0.010 0.000 1.068 56 T CA 1.609 63.714 62.100 0.009 0.000 1.131 56 T CB -0.210 68.661 68.868 0.005 0.000 0.871 56 T HN 0.622 nan 8.240 nan 0.000 0.479 57 R N 1.336 121.842 120.500 0.009 0.000 2.280 57 R HA 0.070 4.410 4.340 -0.000 0.000 0.207 57 R C 0.646 176.953 176.300 0.012 0.000 1.043 57 R CA 0.513 56.619 56.100 0.010 0.000 1.006 57 R CB -0.197 30.108 30.300 0.008 0.000 0.885 57 R HN 0.187 nan 8.270 nan 0.000 0.467 58 D N 1.776 122.185 120.400 0.014 0.000 2.371 58 D HA 0.020 4.660 4.640 -0.000 0.000 0.256 58 D C 0.023 176.335 176.300 0.020 0.000 1.193 58 D CA -0.001 54.009 54.000 0.017 0.000 0.881 58 D CB 0.834 41.646 40.800 0.020 0.000 1.143 58 D HN 0.241 nan 8.370 nan 0.000 0.473 59 R N 3.169 123.681 120.500 0.019 0.000 2.359 59 R HA 0.110 4.450 4.340 -0.000 0.000 0.231 59 R C 0.575 176.890 176.300 0.024 0.000 0.913 59 R CA -0.337 55.775 56.100 0.020 0.000 1.075 59 R CB 0.589 30.899 30.300 0.017 0.000 1.087 59 R HN 0.257 nan 8.270 nan 0.000 0.515 60 R N 2.138 122.654 120.500 0.026 0.000 2.756 60 R HA 0.051 4.391 4.340 -0.000 0.000 0.264 60 R C -1.940 174.383 176.300 0.038 0.000 1.026 60 R CA -0.889 55.228 56.100 0.029 0.000 1.121 60 R CB -0.069 30.247 30.300 0.028 0.000 0.999 60 R HN 0.004 nan 8.270 nan 0.000 0.449 61 P HA 0.081 nan 4.420 nan 0.000 0.277 61 P C -0.885 176.453 177.300 0.063 0.000 1.240 61 P CA -0.370 62.761 63.100 0.051 0.000 0.798 61 P CB 0.538 32.267 31.700 0.048 0.000 0.979 62 D N 1.801 122.252 120.400 0.086 0.000 2.443 62 D HA 0.073 4.713 4.640 -0.000 0.000 0.234 62 D C -1.871 174.478 176.300 0.082 0.000 1.172 62 D CA -0.081 53.986 54.000 0.111 0.000 0.878 62 D CB -0.827 40.072 40.800 0.165 0.000 1.204 62 D HN 0.268 nan 8.370 nan 0.000 0.453 63 P HA 0.068 nan 4.420 nan 0.000 0.266 63 P C -0.352 177.110 177.300 0.270 0.000 1.195 63 P CA -0.109 63.010 63.100 0.032 0.000 0.768 63 P CB 0.434 32.013 31.700 -0.203 0.000 0.838 64 T N -0.441 114.268 114.554 0.257 0.000 2.938 64 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 64 T C -2.146 172.594 174.700 0.067 0.000 1.028 64 T CA -2.289 59.936 62.100 0.207 0.000 1.005 64 T CB 1.141 70.036 68.868 0.045 0.000 1.157 64 T HN 0.016 nan 8.240 nan 0.000 0.550 65 P HA 0.040 nan 4.420 nan 0.000 0.228 65 P C 0.548 177.723 177.300 -0.208 0.000 1.151 65 P CA 0.765 63.519 63.100 -0.576 0.000 0.770 65 P CB -0.019 31.232 31.700 -0.749 0.000 0.786 66 D N -1.429 118.904 120.400 -0.113 0.000 2.355 66 D HA -0.037 4.603 4.640 -0.000 0.000 0.218 66 D C 0.247 176.547 176.300 -0.001 0.000 1.004 66 D CA 0.405 54.373 54.000 -0.053 0.000 0.880 66 D CB -0.024 40.748 40.800 -0.045 0.000 0.911 66 D HN 0.058 nan 8.370 nan 0.000 0.528 67 D N -0.270 120.153 120.400 0.039 0.000 2.440 67 D HA 0.417 5.057 4.640 -0.000 0.000 0.258 67 D C -0.074 176.278 176.300 0.086 0.000 1.092 67 D CA -0.689 53.345 54.000 0.057 0.000 1.016 67 D CB 1.014 41.850 40.800 0.061 0.000 1.141 67 D HN 0.033 nan 8.370 nan 0.000 0.552 68 A N -0.089 122.764 122.820 0.056 0.000 2.567 68 A HA 0.452 4.772 4.320 -0.000 0.000 0.240 68 A C -0.136 177.499 177.584 0.086 0.000 1.053 68 A CA 0.384 52.453 52.037 0.053 0.000 0.755 68 A CB -0.253 18.759 19.000 0.020 0.000 0.978 68 A HN 0.567 nan 8.150 nan 0.000 0.507 69 A N 2.209 125.093 122.820 0.108 0.000 2.520 69 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 69 A C 0.478 178.111 177.584 0.082 0.000 1.051 69 A CA -0.525 51.596 52.037 0.140 0.000 0.690 69 A CB 0.519 19.738 19.000 0.366 0.000 1.281 69 A HN 0.722 nan 8.150 nan 0.000 0.402 70 I N -0.003 120.597 120.570 0.050 0.000 2.252 70 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 70 I C -0.063 175.982 176.117 -0.120 0.000 1.102 70 I CA 1.372 62.651 61.300 -0.035 0.000 1.385 70 I CB -0.177 37.810 38.000 -0.021 0.000 1.064 70 I HN 0.600 nan 8.210 nan 0.000 0.414 71 Y N 0.172 120.499 120.300 0.046 0.000 2.409 71 Y HA 0.472 5.022 4.550 -0.000 0.000 0.343 71 Y C -0.133 175.905 175.900 0.231 0.000 0.973 71 Y CA -1.091 57.084 58.100 0.126 0.000 1.064 71 Y CB 1.285 39.874 38.460 0.216 0.000 1.207 71 Y HN -0.115 nan 8.280 nan 0.000 0.452 72 N N 2.681 121.596 118.700 0.360 0.000 2.824 72 N HA 0.156 4.896 4.740 -0.000 0.000 0.224 72 N C -2.261 173.425 175.510 0.294 0.000 1.418 72 N CA -0.305 52.946 53.050 0.335 0.000 0.743 72 N CB 0.437 39.081 38.487 0.263 0.000 1.395 72 N HN 0.604 nan 8.380 nan 0.000 0.548 73 D N 0.180 120.787 120.400 0.344 0.000 2.575 73 D HA 0.280 4.920 4.640 -0.000 0.000 0.236 73 D C -0.278 176.210 176.300 0.312 0.000 1.075 73 D CA -0.197 53.972 54.000 0.282 0.000 0.860 73 D CB 2.078 43.033 40.800 0.258 0.000 1.475 73 D HN 0.475 nan 8.370 nan 0.000 0.474 74 D N -0.516 120.017 120.400 0.222 0.000 2.529 74 D HA 0.107 4.747 4.640 -0.000 0.000 0.273 74 D C 0.998 177.404 176.300 0.178 0.000 1.197 74 D CA -0.651 53.479 54.000 0.218 0.000 1.070 74 D CB 0.393 41.294 40.800 0.169 0.000 1.134 74 D HN 0.198 nan 8.370 nan 0.000 0.590 75 F N 0.179 120.168 119.950 0.064 0.000 2.126 75 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 75 F C 2.326 178.133 175.800 0.012 0.000 1.096 75 F CA 2.501 60.511 58.000 0.017 0.000 1.255 75 F CB -0.532 38.468 39.000 -0.000 0.000 0.997 75 F HN 0.465 nan 8.300 nan 0.000 0.479 76 G N -0.763 108.117 108.800 0.134 0.000 2.422 76 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 76 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 76 G C 1.500 176.395 174.900 -0.009 0.000 1.146 76 G CA 0.871 46.003 45.100 0.052 0.000 0.769 76 G HN 0.436 nan 8.290 nan 0.000 0.547 77 E N -0.076 120.134 120.200 0.017 0.000 2.106 77 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 77 E C 2.539 179.138 176.600 -0.002 0.000 0.984 77 E CA 0.294 56.710 56.400 0.026 0.000 0.806 77 E CB -0.141 29.599 29.700 0.068 0.000 0.750 77 E HN 0.347 nan 8.360 nan 0.000 0.458 78 L N 0.933 122.113 121.223 -0.073 0.000 2.046 78 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 78 L C 2.461 179.236 176.870 -0.159 0.000 1.077 78 L CA 1.268 56.030 54.840 -0.130 0.000 0.747 78 L CB -0.343 41.529 42.059 -0.313 0.000 0.896 78 L HN 0.079 nan 8.230 nan 0.000 0.432 79 K N -0.206 120.019 120.400 -0.291 0.000 2.074 79 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 79 K C 2.162 178.737 176.600 -0.042 0.000 1.048 79 K CA 1.723 57.889 56.287 -0.203 0.000 0.926 79 K CB -0.097 32.281 32.500 -0.204 0.000 0.713 79 K HN 0.366 nan 8.250 nan 0.000 0.444 80 Q N -0.094 119.697 119.800 -0.014 0.000 2.061 80 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 80 Q C 2.162 178.220 176.000 0.096 0.000 0.984 80 Q CA 1.572 57.397 55.803 0.037 0.000 0.846 80 Q CB -0.062 28.696 28.738 0.034 0.000 0.902 80 Q HN 0.230 nan 8.270 nan 0.000 0.421 81 R N -0.278 120.299 120.500 0.128 0.000 2.075 81 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 81 R C 2.320 178.823 176.300 0.337 0.000 1.126 81 R CA 1.171 57.414 56.100 0.239 0.000 0.963 81 R CB -0.323 30.099 30.300 0.204 0.000 0.858 81 R HN 0.111 nan 8.270 nan 0.000 0.435 82 V N 1.525 121.621 119.914 0.303 0.000 2.392 82 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 82 V C 2.050 178.348 176.094 0.340 0.000 1.059 82 V CA 1.674 64.159 62.300 0.309 0.000 1.051 82 V CB -0.352 31.599 31.823 0.213 0.000 0.658 82 V HN 0.284 nan 8.190 nan 0.000 0.455 83 E N -0.169 120.172 120.200 0.236 0.000 2.265 83 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 83 E C 2.237 178.951 176.600 0.189 0.000 0.996 83 E CA 0.768 57.300 56.400 0.220 0.000 0.832 83 E CB -0.338 29.419 29.700 0.096 0.000 0.756 83 E HN 0.572 nan 8.360 nan 0.000 0.491 84 R N 0.715 121.294 120.500 0.133 0.000 2.105 84 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 84 R C 2.099 178.396 176.300 -0.004 0.000 1.135 84 R CA 0.983 57.089 56.100 0.009 0.000 0.967 84 R CB -0.116 30.126 30.300 -0.096 0.000 0.861 84 R HN 0.147 nan 8.270 nan 0.000 0.442 85 L N 0.070 121.338 121.223 0.075 0.000 2.554 85 L HA 0.091 4.431 4.340 -0.000 0.000 0.226 85 L C 0.067 176.914 176.870 -0.038 0.000 1.137 85 L CA -0.177 54.677 54.840 0.023 0.000 0.863 85 L CB -0.052 42.023 42.059 0.027 0.000 0.985 85 L HN 0.095 nan 8.230 nan 0.000 0.451 86 Y N -0.411 119.953 120.300 0.106 0.000 2.354 86 Y HA 0.281 4.831 4.550 -0.000 0.000 0.322 86 Y C 1.480 177.385 175.900 0.008 0.000 1.253 86 Y CA -0.264 57.882 58.100 0.077 0.000 1.272 86 Y CB 1.424 39.939 38.460 0.091 0.000 1.255 86 Y HN 0.088 nan 8.280 nan 0.000 0.500 87 S N -1.938 113.849 115.700 0.144 0.000 2.659 87 S HA -0.254 4.216 4.470 -0.000 0.000 0.264 87 S C 1.556 176.128 174.600 -0.046 0.000 1.310 87 S CA 0.196 58.434 58.200 0.064 0.000 1.262 87 S CB -2.153 61.090 63.200 0.073 0.000 1.548 87 S HN 1.302 nan 8.310 nan 0.000 0.657 88 G N 1.802 110.543 108.800 -0.099 0.000 2.900 88 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.250 88 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.250 88 G C 0.319 175.101 174.900 -0.196 0.000 1.141 88 G CA 1.561 46.554 45.100 -0.179 0.000 0.756 88 G HN 0.711 nan 8.290 nan 0.000 0.767 89 Q N 0.403 120.024 119.800 -0.299 0.000 2.452 89 Q HA 0.428 4.768 4.340 -0.000 0.000 0.230 89 Q C -0.945 174.512 176.000 -0.905 0.000 1.180 89 Q CA -0.462 54.994 55.803 -0.579 0.000 0.914 89 Q CB 0.862 29.223 28.738 -0.627 0.000 1.408 89 Q HN 0.164 nan 8.270 nan 0.000 0.520 90 V N 3.749 123.261 119.914 -0.670 0.000 2.347 90 V HA 0.100 4.220 4.120 -0.000 0.000 0.280 90 V C 0.075 175.915 176.094 -0.424 0.000 1.021 90 V CA -0.467 61.519 62.300 -0.524 0.000 0.847 90 V CB 0.853 32.499 31.823 -0.295 0.000 0.990 90 V HN 0.896 nan 8.190 nan 0.000 0.444 91 W N 2.614 123.896 121.300 -0.029 0.000 2.436 91 W HA -0.054 4.606 4.660 -0.000 0.000 0.284 91 W C 2.234 178.740 176.519 -0.021 0.000 1.225 91 W CA 0.295 57.628 57.345 -0.020 0.000 1.271 91 W CB -0.138 29.312 29.460 -0.016 0.000 1.114 91 W HN 0.487 nan 8.180 nan 0.000 0.559 92 M N 0.064 119.751 119.600 0.145 0.000 2.267 92 M HA -0.180 4.300 4.480 -0.000 0.000 0.263 92 M C 1.066 177.389 176.300 0.040 0.000 1.063 92 M CA 1.438 56.781 55.300 0.072 0.000 1.090 92 M CB -0.258 32.354 32.600 0.020 0.000 1.392 92 M HN -0.123 nan 8.290 nan 0.000 0.422 93 E N 0.015 120.215 120.200 -0.001 0.000 2.451 93 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 93 E C -0.616 175.990 176.600 0.009 0.000 1.027 93 E CA 0.190 56.583 56.400 -0.013 0.000 0.914 93 E CB -0.077 29.585 29.700 -0.062 0.000 1.054 93 E HN 0.224 nan 8.360 nan 0.000 0.461 94 D N 2.241 122.682 120.400 0.069 0.000 2.454 94 D HA 0.183 4.823 4.640 -0.000 0.000 0.225 94 D C -2.219 174.144 176.300 0.106 0.000 1.081 94 D CA -1.986 52.078 54.000 0.107 0.000 0.864 94 D CB 1.213 42.157 40.800 0.239 0.000 1.040 94 D HN -0.087 nan 8.370 nan 0.000 0.517 95 P HA 0.444 nan 4.420 nan 0.000 0.278 95 P C -2.755 174.566 177.300 0.035 0.000 1.266 95 P CA -1.648 61.480 63.100 0.047 0.000 0.807 95 P CB -0.010 31.715 31.700 0.041 0.000 1.094 96 P HA -0.024 nan 4.420 nan 0.000 0.263 96 P C 0.324 177.645 177.300 0.035 0.000 1.175 96 P CA 0.447 63.563 63.100 0.027 0.000 0.761 96 P CB -0.025 31.692 31.700 0.028 0.000 0.794 97 S N 2.908 118.631 115.700 0.038 0.000 2.584 97 S HA 0.202 4.672 4.470 -0.000 0.000 0.270 97 S C 0.096 174.721 174.600 0.042 0.000 1.346 97 S CA -0.503 57.719 58.200 0.038 0.000 1.018 97 S CB 0.572 63.795 63.200 0.038 0.000 0.899 97 S HN 0.244 nan 8.310 nan 0.000 0.542 98 K N 0.788 121.207 120.400 0.032 0.000 2.110 98 K HA 0.625 4.945 4.320 -0.000 0.000 0.263 98 K C -0.657 175.948 176.600 0.008 0.000 0.975 98 K CA -0.538 55.768 56.287 0.031 0.000 0.895 98 K CB 1.452 33.971 32.500 0.031 0.000 1.060 98 K HN 0.703 nan 8.250 nan 0.000 0.448 99 I N 1.096 121.670 120.570 0.007 0.000 2.752 99 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 99 I C -1.597 174.491 176.117 -0.049 0.000 1.219 99 I CA -0.749 60.502 61.300 -0.082 0.000 1.030 99 I CB 2.089 40.005 38.000 -0.139 0.000 1.259 99 I HN 0.580 nan 8.210 nan 0.000 0.423 100 R N 5.154 125.579 120.500 -0.125 0.000 2.564 100 R HA 0.520 4.860 4.340 -0.000 0.000 0.284 100 R C -2.218 173.993 176.300 -0.149 0.000 1.031 100 R CA -0.494 55.574 56.100 -0.054 0.000 0.904 100 R CB 1.552 31.863 30.300 0.019 0.000 1.199 100 R HN 0.553 nan 8.270 nan 0.000 0.443 101 Y N 3.509 123.677 120.300 -0.219 0.000 2.377 101 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 101 Y C -0.708 174.931 175.900 -0.436 0.000 1.011 101 Y CA -0.672 57.338 58.100 -0.151 0.000 1.093 101 Y CB 1.480 39.908 38.460 -0.053 0.000 1.201 101 Y HN 0.391 nan 8.280 nan 0.000 0.455 102 F N 2.441 122.490 119.950 0.165 0.000 2.366 102 F HA 0.510 5.037 4.527 0.000 0.000 0.366 102 F C -0.559 175.296 175.800 0.091 0.000 1.096 102 F CA -1.042 57.020 58.000 0.102 0.000 1.060 102 F CB 0.989 40.031 39.000 0.070 0.000 1.282 102 F HN 0.084 nan 8.300 nan 0.000 0.450 103 V N 2.495 122.501 119.914 0.154 0.000 2.394 103 V HA 0.635 4.755 4.120 -0.000 0.000 0.282 103 V C -0.105 176.049 176.094 0.101 0.000 1.031 103 V CA -0.237 62.118 62.300 0.092 0.000 0.881 103 V CB 1.604 33.431 31.823 0.006 0.000 0.982 103 V HN 0.760 nan 8.190 nan 0.000 0.451 104 S N 3.253 119.008 115.700 0.092 0.000 2.618 104 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 104 S C -0.005 174.646 174.600 0.086 0.000 1.138 104 S CA -0.553 57.704 58.200 0.095 0.000 0.844 104 S CB 1.197 64.454 63.200 0.095 0.000 1.127 104 S HN 0.905 nan 8.310 nan 0.000 0.474 105 N N 0.415 119.171 118.700 0.093 0.000 2.756 105 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 105 N C -0.844 174.735 175.510 0.115 0.000 1.062 105 N CA 0.660 53.767 53.050 0.094 0.000 0.696 105 N CB -1.110 37.421 38.487 0.073 0.000 0.946 105 N HN 0.320 nan 8.380 nan 0.000 0.548 106 V N 0.732 120.735 119.914 0.149 0.000 2.470 106 V HA 0.176 4.296 4.120 -0.000 0.000 0.276 106 V C 0.612 176.815 176.094 0.181 0.000 1.040 106 V CA 0.371 62.765 62.300 0.156 0.000 1.008 106 V CB 1.177 33.072 31.823 0.120 0.000 0.990 106 V HN 0.174 nan 8.190 nan 0.000 0.477 107 E N 3.484 123.748 120.200 0.108 0.000 2.246 107 E HA 0.726 5.076 4.350 -0.000 0.000 0.266 107 E C -0.618 175.886 176.600 -0.160 0.000 0.880 107 E CA -0.563 55.831 56.400 -0.011 0.000 0.762 107 E CB 2.296 32.032 29.700 0.060 0.000 1.180 107 E HN 0.767 nan 8.360 nan 0.000 0.416 108 A N 3.038 125.618 122.820 -0.399 0.000 2.356 108 A HA 0.850 5.170 4.320 -0.000 0.000 0.323 108 A C -1.330 175.795 177.584 -0.766 0.000 1.119 108 A CA -0.546 51.271 52.037 -0.367 0.000 0.790 108 A CB 0.695 19.558 19.000 -0.228 0.000 1.273 108 A HN 0.497 nan 8.150 nan 0.000 0.452 109 F N 0.543 120.501 119.950 0.013 0.000 2.569 109 F HA 0.367 4.894 4.527 -0.000 0.000 0.312 109 F C 0.238 176.051 175.800 0.022 0.000 1.109 109 F CA -0.649 57.365 58.000 0.023 0.000 0.919 109 F CB 1.841 40.856 39.000 0.025 0.000 1.211 109 F HN 0.455 nan 8.300 nan 0.000 0.446 110 E N 1.529 121.834 120.200 0.174 0.000 2.376 110 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 110 E C 0.123 176.807 176.600 0.139 0.000 1.009 110 E CA 0.073 56.549 56.400 0.126 0.000 0.902 110 E CB 1.390 31.148 29.700 0.098 0.000 0.972 110 E HN 0.728 nan 8.360 nan 0.000 0.439 111 A N 2.740 125.634 122.820 0.122 0.000 2.589 111 A HA 0.474 4.794 4.320 -0.000 0.000 0.283 111 A C 0.777 178.421 177.584 0.099 0.000 1.187 111 A CA 0.408 52.514 52.037 0.114 0.000 0.957 111 A CB -0.062 19.014 19.000 0.127 0.000 1.175 111 A HN 0.731 nan 8.150 nan 0.000 0.532 112 G N 0.160 109.012 108.800 0.087 0.000 2.814 112 G HA2 0.031 3.991 3.960 -0.000 0.000 0.677 112 G HA3 0.031 3.991 3.960 -0.000 0.000 0.677 112 G C 0.111 175.053 174.900 0.070 0.000 1.429 112 G CA 0.158 45.300 45.100 0.070 0.000 0.868 112 G HN 1.483 nan 8.290 nan 0.000 0.553 113 N N -0.764 117.965 118.700 0.048 0.000 2.696 113 N HA 0.038 4.778 4.740 -0.000 0.000 0.249 113 N C 1.916 177.450 175.510 0.039 0.000 1.090 113 N CA 3.146 56.216 53.050 0.033 0.000 0.716 113 N CB -1.023 37.478 38.487 0.023 0.000 1.020 113 N HN 2.679 nan 8.380 nan 0.000 0.548 114 G N -1.887 106.946 108.800 0.055 0.000 2.189 114 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 114 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 114 G C -0.090 174.878 174.900 0.113 0.000 0.975 114 G CA 0.800 45.941 45.100 0.068 0.000 0.644 114 G HN 0.671 nan 8.290 nan 0.000 0.537 115 E N -0.688 119.592 120.200 0.134 0.000 2.250 115 E HA 0.748 5.098 4.350 -0.000 0.000 0.269 115 E C -0.011 176.685 176.600 0.161 0.000 1.018 115 E CA -0.713 55.811 56.400 0.208 0.000 0.873 115 E CB 1.442 31.325 29.700 0.305 0.000 1.134 115 E HN 0.263 nan 8.360 nan 0.000 0.403 116 L N 1.426 122.733 121.223 0.139 0.000 2.386 116 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 116 L C -0.788 176.115 176.870 0.055 0.000 0.993 116 L CA -0.939 53.942 54.840 0.068 0.000 0.819 116 L CB 1.803 43.837 42.059 -0.042 0.000 1.294 116 L HN 0.362 nan 8.230 nan 0.000 0.414 117 D N 2.392 122.856 120.400 0.107 0.000 2.233 117 D HA 0.510 5.150 4.640 -0.000 0.000 0.240 117 D C -0.842 175.565 176.300 0.178 0.000 1.074 117 D CA -0.059 54.013 54.000 0.120 0.000 0.838 117 D CB 2.609 43.497 40.800 0.147 0.000 1.124 117 D HN 0.041 nan 8.370 nan 0.000 0.475 118 V N 3.338 123.323 119.914 0.119 0.000 2.577 118 V HA 0.394 4.514 4.120 -0.000 0.000 0.303 118 V C 0.024 176.213 176.094 0.158 0.000 1.042 118 V CA -0.810 61.568 62.300 0.131 0.000 0.872 118 V CB 1.941 33.798 31.823 0.055 0.000 0.998 118 V HN 0.335 nan 8.190 nan 0.000 0.423 119 L N 4.048 125.381 121.223 0.185 0.000 2.331 119 L HA 0.927 5.267 4.340 -0.000 0.000 0.275 119 L C 0.131 177.073 176.870 0.120 0.000 1.022 119 L CA -0.189 54.736 54.840 0.141 0.000 0.812 119 L CB 2.086 44.251 42.059 0.175 0.000 1.257 119 L HN 0.884 nan 8.230 nan 0.000 0.435 120 S N 0.297 116.035 115.700 0.063 0.000 2.567 120 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 120 S C -1.380 173.230 174.600 0.016 0.000 1.152 120 S CA -1.167 57.057 58.200 0.041 0.000 0.835 120 S CB 1.762 64.953 63.200 -0.015 0.000 1.115 120 S HN 0.470 nan 8.310 nan 0.000 0.459 121 N N 0.578 119.296 118.700 0.030 0.000 2.430 121 N HA 0.660 5.400 4.740 -0.000 0.000 0.292 121 N C -1.081 174.458 175.510 0.048 0.000 1.051 121 N CA -0.394 52.677 53.050 0.034 0.000 0.917 121 N CB 0.937 39.451 38.487 0.045 0.000 1.164 121 N HN 0.687 nan 8.380 nan 0.000 0.484 122 I N 1.654 122.259 120.570 0.059 0.000 2.498 122 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 122 I C -0.943 175.247 176.117 0.121 0.000 1.032 122 I CA -0.995 60.368 61.300 0.105 0.000 1.073 122 I CB 2.059 40.129 38.000 0.116 0.000 1.251 122 I HN 0.138 nan 8.210 nan 0.000 0.426 123 L N 7.983 129.311 121.223 0.174 0.000 2.322 123 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 123 L C -0.979 176.002 176.870 0.184 0.000 1.014 123 L CA -0.408 54.533 54.840 0.168 0.000 0.815 123 L CB 1.748 43.916 42.059 0.182 0.000 1.247 123 L HN 0.349 nan 8.230 nan 0.000 0.421 124 V N 5.845 125.774 119.914 0.024 0.000 2.407 124 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 124 V C -1.027 174.968 176.094 -0.165 0.000 1.018 124 V CA -0.541 61.633 62.300 -0.210 0.000 0.842 124 V CB 1.149 32.627 31.823 -0.573 0.000 0.996 124 V HN 0.597 nan 8.190 nan 0.000 0.426 125 Y N 4.684 124.901 120.300 -0.137 0.000 2.335 125 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 125 Y C 0.662 176.473 175.900 -0.147 0.000 0.987 125 Y CA -0.303 57.744 58.100 -0.088 0.000 1.140 125 Y CB 1.366 39.846 38.460 0.034 0.000 1.173 125 Y HN 0.517 nan 8.280 nan 0.000 0.486 126 R N 3.346 123.799 120.500 -0.078 0.000 2.599 126 R HA 0.485 4.825 4.340 -0.000 0.000 0.295 126 R C -1.280 175.022 176.300 0.004 0.000 0.963 126 R CA -1.037 55.024 56.100 -0.065 0.000 0.883 126 R CB 1.618 31.854 30.300 -0.107 0.000 1.171 126 R HN 0.646 nan 8.270 nan 0.000 0.450 127 N N 1.284 119.998 118.700 0.024 0.000 2.225 127 N HA 0.494 5.234 4.740 -0.000 0.000 0.298 127 N C -1.352 174.174 175.510 0.026 0.000 1.076 127 N CA -1.026 52.044 53.050 0.033 0.000 0.792 127 N CB 1.968 40.484 38.487 0.050 0.000 1.498 127 N HN 0.524 nan 8.380 nan 0.000 0.474 128 R N 0.376 120.890 120.500 0.024 0.000 2.734 128 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 128 R C -0.269 176.045 176.300 0.024 0.000 1.021 128 R CA -0.819 55.297 56.100 0.026 0.000 0.893 128 R CB 1.064 31.380 30.300 0.027 0.000 1.244 128 R HN 0.340 nan 8.270 nan 0.000 0.464 129 R N -0.320 120.195 120.500 0.025 0.000 3.835 129 R HA -0.225 4.115 4.340 -0.000 0.000 0.455 129 R C 0.923 177.235 176.300 0.019 0.000 0.241 129 R CA 1.617 57.731 56.100 0.023 0.000 1.439 129 R CB -1.588 28.724 30.300 0.021 0.000 0.987 129 R HN 0.902 nan 8.270 nan 0.000 0.570 130 Q N -0.140 119.669 119.800 0.016 0.000 2.159 130 Q HA 0.102 4.442 4.340 -0.000 0.000 0.194 130 Q C 1.706 177.714 176.000 0.013 0.000 0.968 130 Q CA 2.436 58.247 55.803 0.013 0.000 0.837 130 Q CB 0.056 28.800 28.738 0.010 0.000 0.920 130 Q HN 0.849 nan 8.270 nan 0.000 0.485 131 T N -2.903 111.658 114.554 0.011 0.000 3.091 131 T HA 0.275 4.625 4.350 -0.000 0.000 0.277 131 T C 0.195 174.901 174.700 0.010 0.000 0.996 131 T CA -0.320 61.786 62.100 0.010 0.000 0.897 131 T CB 0.551 69.423 68.868 0.006 0.000 1.109 131 T HN -0.010 nan 8.240 nan 0.000 0.534 132 E N 1.447 121.654 120.200 0.010 0.000 2.259 132 E HA 0.461 4.811 4.350 -0.000 0.000 0.281 132 E C -1.254 175.350 176.600 0.006 0.000 1.037 132 E CA -0.419 55.984 56.400 0.005 0.000 0.854 132 E CB 0.841 30.546 29.700 0.009 0.000 1.051 132 E HN 0.182 nan 8.360 nan 0.000 0.409 133 V N 4.135 124.044 119.914 -0.009 0.000 2.623 133 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 133 V C -0.292 175.747 176.094 -0.091 0.000 1.054 133 V CA -0.753 61.535 62.300 -0.020 0.000 0.882 133 V CB 1.847 33.680 31.823 0.017 0.000 1.002 133 V HN 0.865 nan 8.190 nan 0.000 0.424 134 T N 1.324 115.790 114.554 -0.148 0.000 2.906 134 T HA 0.876 5.226 4.350 -0.000 0.000 0.295 134 T C -1.032 173.400 174.700 -0.446 0.000 1.061 134 T CA -0.826 61.120 62.100 -0.256 0.000 1.000 134 T CB 2.070 70.845 68.868 -0.154 0.000 1.103 134 T HN 0.371 nan 8.240 nan 0.000 0.486 135 V N 2.777 122.326 119.914 -0.609 0.000 2.638 135 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 135 V C -0.855 174.851 176.094 -0.647 0.000 1.052 135 V CA -0.790 61.093 62.300 -0.695 0.000 0.885 135 V CB 1.684 33.046 31.823 -0.769 0.000 0.999 135 V HN 0.987 nan 8.190 nan 0.000 0.424 136 H N 1.986 120.916 119.070 -0.234 0.000 2.717 136 H HA 0.659 5.215 4.556 0.000 0.000 0.366 136 H C -0.527 174.764 175.328 -0.063 0.000 1.132 136 H CA -0.482 55.509 56.048 -0.095 0.000 1.180 136 H CB 2.664 32.431 29.762 0.010 0.000 1.678 136 H HN 0.740 nan 8.280 nan 0.000 0.537 137 T N 0.925 115.533 114.554 0.089 0.000 2.863 137 T HA 0.719 5.069 4.350 -0.000 0.000 0.285 137 T C -0.556 174.182 174.700 0.064 0.000 1.009 137 T CA -0.793 61.344 62.100 0.062 0.000 0.989 137 T CB 1.380 70.260 68.868 0.021 0.000 1.004 137 T HN 0.248 nan 8.240 nan 0.000 0.455 138 L N 1.252 122.506 121.223 0.051 0.000 2.465 138 L HA 0.787 5.127 4.340 -0.000 0.000 0.257 138 L C 0.457 177.325 176.870 -0.002 0.000 0.988 138 L CA -0.816 54.036 54.840 0.020 0.000 0.827 138 L CB 2.110 44.188 42.059 0.031 0.000 1.397 138 L HN 1.039 nan 8.230 nan 0.000 0.410 139 G N 0.220 108.998 108.800 -0.036 0.000 2.400 139 G HA2 0.694 4.654 3.960 -0.000 0.000 0.301 139 G HA3 0.694 4.654 3.960 -0.000 0.000 0.301 139 G C -1.112 173.752 174.900 -0.059 0.000 1.154 139 G CA -0.433 44.641 45.100 -0.042 0.000 0.852 139 G HN 0.593 nan 8.290 nan 0.000 0.511 140 R N 0.980 121.451 120.500 -0.049 0.000 2.534 140 R HA 0.425 4.765 4.340 -0.000 0.000 0.301 140 R C -0.989 175.291 176.300 -0.032 0.000 0.961 140 R CA -0.507 55.554 56.100 -0.065 0.000 0.871 140 R CB 1.484 31.733 30.300 -0.085 0.000 1.170 140 R HN 0.541 nan 8.270 nan 0.000 0.446 141 E N 2.991 123.169 120.200 -0.038 0.000 2.220 141 E HA 0.227 4.577 4.350 -0.000 0.000 0.256 141 E C -1.427 175.171 176.600 -0.003 0.000 0.881 141 E CA -0.801 55.598 56.400 -0.002 0.000 0.766 141 E CB 1.861 31.557 29.700 -0.008 0.000 1.187 141 E HN 0.444 nan 8.360 nan 0.000 0.419 142 D N 2.164 122.578 120.400 0.024 0.000 2.269 142 D HA 0.332 4.972 4.640 -0.000 0.000 0.244 142 D C -0.574 175.683 176.300 -0.073 0.000 0.992 142 D CA -0.555 53.445 54.000 -0.000 0.000 0.894 142 D CB 1.504 42.363 40.800 0.099 0.000 1.248 142 D HN 0.129 nan 8.370 nan 0.000 0.468 143 K N 1.379 121.636 120.400 -0.238 0.000 2.323 143 K HA 0.548 4.868 4.320 -0.000 0.000 0.259 143 K C -0.607 175.697 176.600 -0.493 0.000 0.947 143 K CA -0.632 55.394 56.287 -0.435 0.000 0.819 143 K CB 1.862 33.877 32.500 -0.807 0.000 1.109 143 K HN 0.221 nan 8.250 nan 0.000 0.429 144 L N 2.528 123.664 121.223 -0.146 0.000 2.334 144 L HA 0.563 4.903 4.340 -0.000 0.000 0.276 144 L C -0.194 176.891 176.870 0.359 0.000 1.014 144 L CA -1.083 53.798 54.840 0.068 0.000 0.815 144 L CB 1.818 43.809 42.059 -0.113 0.000 1.268 144 L HN 0.477 nan 8.230 nan 0.000 0.428 145 R N 1.200 121.967 120.500 0.445 0.000 2.532 145 R HA 0.456 4.796 4.340 -0.000 0.000 0.295 145 R C -0.609 175.838 176.300 0.244 0.000 0.968 145 R CA -0.599 55.689 56.100 0.313 0.000 0.916 145 R CB 1.332 31.739 30.300 0.178 0.000 1.124 145 R HN 0.494 nan 8.270 nan 0.000 0.463 146 R N 1.844 122.445 120.500 0.168 0.000 2.490 146 R HA 0.140 4.480 4.340 -0.000 0.000 0.280 146 R C -0.409 175.870 176.300 -0.036 0.000 1.077 146 R CA 0.047 56.162 56.100 0.025 0.000 1.065 146 R CB 0.499 30.794 30.300 -0.007 0.000 1.003 146 R HN 0.727 nan 8.270 nan 0.000 0.470 147 D N 0.234 120.572 120.400 -0.103 0.000 2.798 147 D HA 0.150 4.790 4.640 -0.000 0.000 0.308 147 D C 0.808 177.043 176.300 -0.108 0.000 1.187 147 D CA -0.672 53.279 54.000 -0.082 0.000 1.033 147 D CB 0.026 40.795 40.800 -0.051 0.000 1.445 147 D HN 0.350 nan 8.370 nan 0.000 0.550 148 G N -1.015 107.737 108.800 -0.079 0.000 2.498 148 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.219 148 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.219 148 G C 0.702 175.554 174.900 -0.081 0.000 1.119 148 G CA 0.367 45.422 45.100 -0.075 0.000 0.766 148 G HN 0.495 nan 8.290 nan 0.000 0.552 149 N N -0.007 118.642 118.700 -0.085 0.000 2.200 149 N HA 0.274 5.014 4.740 -0.000 0.000 0.224 149 N C 1.151 176.597 175.510 -0.106 0.000 1.179 149 N CA 0.771 53.778 53.050 -0.073 0.000 0.877 149 N CB 1.771 40.237 38.487 -0.035 0.000 1.072 149 N HN 0.413 nan 8.380 nan 0.000 0.519 150 G N 0.662 109.329 108.800 -0.221 0.000 1.954 150 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.169 150 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.169 150 G C -1.407 173.072 174.900 -0.702 0.000 1.013 150 G CA -0.704 44.124 45.100 -0.453 0.000 1.258 150 G HN 0.087 nan 8.290 nan 0.000 0.442 151 F N 1.331 121.209 119.950 -0.120 0.000 2.577 151 F HA 0.835 5.362 4.527 0.000 0.000 0.318 151 F C 0.322 176.060 175.800 -0.103 0.000 1.065 151 F CA -0.696 57.167 58.000 -0.230 0.000 0.929 151 F CB 2.529 41.171 39.000 -0.597 0.000 1.237 151 F HN 0.304 nan 8.300 nan 0.000 0.468 152 K N 0.811 121.315 120.400 0.174 0.000 2.422 152 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 152 K C -1.593 175.144 176.600 0.230 0.000 0.933 152 K CA -1.052 55.350 56.287 0.193 0.000 0.798 152 K CB 3.134 35.716 32.500 0.137 0.000 1.238 152 K HN 0.453 nan 8.250 nan 0.000 0.428 153 V N 4.734 124.789 119.914 0.235 0.000 2.546 153 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 153 V C -0.133 176.117 176.094 0.260 0.000 1.050 153 V CA 0.189 62.615 62.300 0.211 0.000 0.981 153 V CB 0.323 32.295 31.823 0.248 0.000 0.990 153 V HN 0.795 nan 8.190 nan 0.000 0.474 154 F N 5.456 125.485 119.950 0.132 0.000 2.784 154 F HA 0.634 5.161 4.527 0.000 0.000 0.323 154 F C 0.468 176.364 175.800 0.160 0.000 1.085 154 F CA -0.595 57.483 58.000 0.129 0.000 1.196 154 F CB 0.381 39.433 39.000 0.088 0.000 1.053 154 F HN 0.268 nan 8.300 nan 0.000 0.578 155 R N 1.840 122.193 120.500 -0.245 0.000 2.533 155 R HA 0.485 4.825 4.340 -0.000 0.000 0.288 155 R C -1.499 174.775 176.300 -0.044 0.000 1.039 155 R CA -0.548 55.510 56.100 -0.069 0.000 0.909 155 R CB 2.391 32.610 30.300 -0.135 0.000 1.195 155 R HN 0.347 nan 8.270 nan 0.000 0.438 156 R N 1.836 122.343 120.500 0.012 0.000 2.514 156 R HA 0.346 4.686 4.340 -0.000 0.000 0.296 156 R C -1.232 174.983 176.300 -0.141 0.000 1.012 156 R CA -0.557 55.504 56.100 -0.065 0.000 0.897 156 R CB 1.609 31.864 30.300 -0.074 0.000 1.184 156 R HN 0.492 nan 8.270 nan 0.000 0.440 157 K N 5.564 125.896 120.400 -0.113 0.000 2.323 157 K HA 0.422 4.742 4.320 -0.000 0.000 0.259 157 K C -1.375 175.088 176.600 -0.228 0.000 0.947 157 K CA -0.587 55.603 56.287 -0.162 0.000 0.819 157 K CB 1.111 33.558 32.500 -0.088 0.000 1.109 157 K HN 0.493 nan 8.250 nan 0.000 0.429 158 L N 6.116 127.159 121.223 -0.300 0.000 2.333 158 L HA 0.512 4.852 4.340 -0.000 0.000 0.280 158 L C -0.609 176.149 176.870 -0.187 0.000 1.004 158 L CA -0.835 53.864 54.840 -0.235 0.000 0.820 158 L CB 1.706 43.593 42.059 -0.287 0.000 1.247 158 L HN 0.571 nan 8.230 nan 0.000 0.416 159 I N 4.463 124.956 120.570 -0.129 0.000 2.359 159 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 159 I C -0.194 175.875 176.117 -0.079 0.000 1.018 159 I CA -0.339 60.898 61.300 -0.106 0.000 1.173 159 I CB 1.330 39.220 38.000 -0.184 0.000 1.326 159 I HN 0.403 nan 8.210 nan 0.000 0.462 160 L N 5.890 127.096 121.223 -0.028 0.000 2.416 160 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 160 L C 0.949 177.808 176.870 -0.017 0.000 1.161 160 L CA 0.017 54.858 54.840 0.002 0.000 0.845 160 L CB 0.704 42.785 42.059 0.036 0.000 1.119 160 L HN 0.578 nan 8.230 nan 0.000 0.464 161 D N 1.536 121.934 120.400 -0.004 0.000 2.249 161 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 161 D C 0.648 176.942 176.300 -0.011 0.000 0.962 161 D CA 0.487 54.472 54.000 -0.025 0.000 0.860 161 D CB 0.305 41.094 40.800 -0.020 0.000 0.955 161 D HN 0.543 nan 8.370 nan 0.000 0.505 162 A N 0.659 123.489 122.820 0.017 0.000 2.289 162 A HA 0.373 4.693 4.320 -0.000 0.000 0.298 162 A C 1.235 178.836 177.584 0.029 0.000 1.208 162 A CA -0.398 51.649 52.037 0.017 0.000 0.845 162 A CB 1.401 20.415 19.000 0.022 0.000 1.125 162 A HN -0.133 nan 8.150 nan 0.000 0.517 163 R N 2.277 122.789 120.500 0.021 0.000 2.070 163 R HA -0.044 4.296 4.340 -0.000 0.000 0.233 163 R C 0.175 176.493 176.300 0.029 0.000 1.137 163 R CA 1.894 58.012 56.100 0.030 0.000 0.945 163 R CB -0.486 29.828 30.300 0.023 0.000 0.845 163 R HN 0.470 nan 8.270 nan 0.000 0.430 164 V N 1.920 121.847 119.914 0.021 0.000 2.350 164 V HA 0.244 4.364 4.120 -0.000 0.000 0.276 164 V C -0.434 175.675 176.094 0.026 0.000 1.028 164 V CA -0.582 61.729 62.300 0.019 0.000 0.860 164 V CB 1.352 33.181 31.823 0.009 0.000 0.990 164 V HN 0.262 nan 8.190 nan 0.000 0.453 165 T N 5.516 120.096 114.554 0.044 0.000 2.752 165 T HA 0.131 4.481 4.350 -0.000 0.000 0.295 165 T C 0.470 175.201 174.700 0.050 0.000 0.923 165 T CA -0.032 62.116 62.100 0.079 0.000 1.112 165 T CB 0.217 69.150 68.868 0.108 0.000 0.884 165 T HN 0.666 nan 8.240 nan 0.000 0.525 166 Q N 3.076 122.882 119.800 0.010 0.000 3.207 166 Q HA 0.238 4.578 4.340 -0.000 0.000 0.335 166 Q C -0.454 175.528 176.000 -0.031 0.000 1.374 166 Q CA -0.236 55.548 55.803 -0.032 0.000 1.023 166 Q CB 0.224 28.915 28.738 -0.078 0.000 1.576 166 Q HN 0.542 nan 8.270 nan 0.000 0.515 167 D N -0.551 119.879 120.400 0.049 0.000 2.648 167 D HA 0.110 4.750 4.640 -0.000 0.000 0.244 167 D C 0.140 176.489 176.300 0.081 0.000 1.244 167 D CA -0.529 53.524 54.000 0.088 0.000 0.772 167 D CB 1.419 42.373 40.800 0.257 0.000 1.379 167 D HN -0.086 nan 8.370 nan 0.000 0.428 168 K N 0.325 120.765 120.400 0.067 0.000 2.152 168 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 168 K C 0.432 177.065 176.600 0.055 0.000 1.048 168 K CA 1.321 57.638 56.287 0.050 0.000 0.933 168 K CB -0.213 32.311 32.500 0.040 0.000 0.721 168 K HN 0.513 nan 8.250 nan 0.000 0.447 169 N N -2.258 116.493 118.700 0.086 0.000 3.046 169 N HA 0.148 4.888 4.740 -0.000 0.000 0.243 169 N C -1.001 174.551 175.510 0.071 0.000 1.452 169 N CA -0.754 52.336 53.050 0.065 0.000 0.882 169 N CB 0.643 39.170 38.487 0.067 0.000 1.425 169 N HN -0.184 nan 8.380 nan 0.000 0.517 170 L N 0.069 121.262 121.223 -0.050 0.000 3.141 170 L HA 0.334 4.674 4.340 -0.000 0.000 0.263 170 L C -0.753 175.837 176.870 -0.468 0.000 1.312 170 L CA -0.282 54.376 54.840 -0.303 0.000 1.012 170 L CB -0.148 41.715 42.059 -0.325 0.000 1.408 170 L HN 0.595 nan 8.230 nan 0.000 0.559 171 Y N 2.054 122.206 120.300 -0.246 0.000 2.767 171 Y HA 0.302 4.852 4.550 -0.000 0.000 0.354 171 Y C -0.292 175.469 175.900 -0.232 0.000 1.292 171 Y CA -1.099 56.843 58.100 -0.262 0.000 1.749 171 Y CB -0.270 38.081 38.460 -0.183 0.000 1.841 171 Y HN 0.185 nan 8.280 nan 0.000 0.454 172 F N -0.762 118.942 119.950 -0.411 0.000 2.613 172 F HA 0.673 5.200 4.527 -0.000 0.000 0.310 172 F C -1.798 173.574 175.800 -0.714 0.000 1.085 172 F CA -2.170 55.536 58.000 -0.491 0.000 0.945 172 F CB 0.742 39.584 39.000 -0.264 0.000 1.298 172 F HN -0.201 nan 8.300 nan 0.000 0.455 173 F N 0.810 120.547 119.950 -0.355 0.000 2.399 173 F HA 0.718 5.245 4.527 0.000 0.000 0.328 173 F C 0.348 175.820 175.800 -0.546 0.000 1.084 173 F CA -0.628 56.975 58.000 -0.663 0.000 1.053 173 F CB 1.467 39.757 39.000 -1.183 0.000 1.209 173 F HN 0.695 nan 8.300 nan 0.000 0.502 174 C N 0.000 119.289 119.300 -0.019 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.084 59.018 0.109 0.000 1.963 174 C CB 0.000 27.822 27.740 0.137 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568