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 2yzy_1_A DATA FIRST_RESID 20 DATA SEQUENCE QSAQEILDRV EKNLSTPWQA TVQGRIXXXX XEEELLARVY ALPQARLFRV DATA SEQUENCE EFLKPGSLEG NFTVITEKEV WNYLYLTNQL VISPXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXQV DLRLEGEVRL PEGMAWKLVG RSXXXQGFAA MELYILKADP DATA SEQUENCE RPLRFVFLDE KGKVLADLKV VEFKRTNLTE AQLKRYPKDA QVVRR 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 175.940 176.000 -0.100 0.000 1.003 20 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 20 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 21 S N -0.063 115.568 115.700 -0.116 0.000 2.402 21 S HA -0.021 4.440 4.470 -0.015 0.000 0.229 21 S C 1.702 176.163 174.600 -0.232 0.000 1.021 21 S CA 1.367 59.465 58.200 -0.170 0.000 0.974 21 S CB -0.043 63.058 63.200 -0.165 0.000 0.800 21 S HN 0.522 nan 8.310 nan 0.000 0.484 22 A N 0.754 123.461 122.820 -0.188 0.000 1.898 22 A HA -0.105 4.206 4.320 -0.015 0.000 0.216 22 A C 2.102 179.579 177.584 -0.178 0.000 1.181 22 A CA 1.913 53.831 52.037 -0.198 0.000 0.620 22 A CB -0.964 17.954 19.000 -0.138 0.000 0.819 22 A HN 0.575 nan 8.150 nan 0.000 0.442 23 Q N 0.211 119.932 119.800 -0.132 0.000 2.084 23 Q HA -0.204 4.127 4.340 -0.015 0.000 0.202 23 Q C 1.929 177.854 176.000 -0.125 0.000 0.978 23 Q CA 2.307 58.047 55.803 -0.104 0.000 0.844 23 Q CB -0.399 28.294 28.738 -0.075 0.000 0.898 23 Q HN 0.776 nan 8.270 nan 0.000 0.426 24 E N -0.545 119.563 120.200 -0.155 0.000 2.077 24 E HA -0.187 4.154 4.350 -0.015 0.000 0.193 24 E C 1.896 178.363 176.600 -0.221 0.000 0.989 24 E CA 1.368 57.668 56.400 -0.165 0.000 0.800 24 E CB -0.208 29.386 29.700 -0.176 0.000 0.746 24 E HN 0.529 nan 8.360 nan 0.000 0.452 25 I N 0.878 121.247 120.570 -0.336 0.000 2.202 25 I HA -0.283 3.878 4.170 -0.015 0.000 0.242 25 I C 2.450 178.434 176.117 -0.221 0.000 1.091 25 I CA 0.840 61.878 61.300 -0.436 0.000 1.368 25 I CB -0.228 37.372 38.000 -0.667 0.000 1.058 25 I HN 0.212 nan 8.210 nan 0.000 0.410 26 L N 0.266 121.389 121.223 -0.166 0.000 2.083 26 L HA -0.236 4.095 4.340 -0.015 0.000 0.209 26 L C 2.154 178.987 176.870 -0.062 0.000 1.083 26 L CA 1.218 56.003 54.840 -0.091 0.000 0.752 26 L CB -0.759 41.259 42.059 -0.069 0.000 0.899 26 L HN 0.305 nan 8.230 nan 0.000 0.433 27 D N 0.089 120.446 120.400 -0.072 0.000 2.144 27 D HA -0.148 4.483 4.640 -0.015 0.000 0.199 27 D C 2.323 178.603 176.300 -0.033 0.000 0.984 27 D CA 1.079 55.052 54.000 -0.044 0.000 0.834 27 D CB -0.095 40.676 40.800 -0.049 0.000 0.955 27 D HN 0.317 nan 8.370 nan 0.000 0.465 28 R N 0.461 120.930 120.500 -0.051 0.000 2.096 28 R HA -0.060 4.271 4.340 -0.015 0.000 0.235 28 R C 2.471 178.769 176.300 -0.003 0.000 1.127 28 R CA 0.568 56.657 56.100 -0.020 0.000 0.968 28 R CB -0.322 29.968 30.300 -0.017 0.000 0.861 28 R HN 0.067 nan 8.270 nan 0.000 0.440 29 V N 1.154 121.058 119.914 -0.017 0.000 2.295 29 V HA -0.261 3.850 4.120 -0.015 0.000 0.246 29 V C 2.307 178.398 176.094 -0.005 0.000 1.049 29 V CA 2.017 64.303 62.300 -0.022 0.000 1.024 29 V CB -0.490 31.312 31.823 -0.036 0.000 0.648 29 V HN 0.387 nan 8.190 nan 0.000 0.447 30 E N 0.089 120.295 120.200 0.010 0.000 2.058 30 E HA -0.303 4.038 4.350 -0.015 0.000 0.194 30 E C 2.183 178.814 176.600 0.051 0.000 0.997 30 E CA 1.635 58.059 56.400 0.039 0.000 0.801 30 E CB 0.006 29.724 29.700 0.030 0.000 0.746 30 E HN 0.446 nan 8.360 nan 0.000 0.450 31 K N 0.519 120.940 120.400 0.034 0.000 2.097 31 K HA -0.097 4.214 4.320 -0.015 0.000 0.205 31 K C 1.782 178.413 176.600 0.051 0.000 1.050 31 K CA 1.267 57.579 56.287 0.041 0.000 0.938 31 K CB -0.251 32.265 32.500 0.027 0.000 0.718 31 K HN 0.057 nan 8.250 nan 0.000 0.442 32 N N 0.059 118.781 118.700 0.037 0.000 2.396 32 N HA -0.036 4.695 4.740 -0.015 0.000 0.180 32 N C 0.090 175.633 175.510 0.056 0.000 1.028 32 N CA 0.733 53.803 53.050 0.035 0.000 0.893 32 N CB 0.217 38.706 38.487 0.003 0.000 0.967 32 N HN 0.084 nan 8.380 nan 0.000 0.440 33 L N 0.297 121.562 121.223 0.069 0.000 3.094 33 L HA 0.255 4.586 4.340 -0.015 0.000 0.254 33 L C 1.052 178.089 176.870 0.279 0.000 1.298 33 L CA -0.171 54.754 54.840 0.141 0.000 1.050 33 L CB 0.234 42.296 42.059 0.004 0.000 1.420 33 L HN 0.149 nan 8.230 nan 0.000 0.548 34 S N -2.559 113.259 115.700 0.196 0.000 2.562 34 S HA 0.011 4.472 4.470 -0.015 0.000 0.221 34 S C 0.994 175.703 174.600 0.182 0.000 0.975 34 S CA 0.064 58.368 58.200 0.174 0.000 0.918 34 S CB -0.417 62.850 63.200 0.111 0.000 0.772 34 S HN 0.467 nan 8.310 nan 0.000 0.531 35 T N -0.522 114.165 114.554 0.222 0.000 2.952 35 T HA 0.631 4.972 4.350 -0.015 0.000 0.286 35 T C -3.315 171.540 174.700 0.257 0.000 1.024 35 T CA -2.554 59.659 62.100 0.188 0.000 1.029 35 T CB 0.885 69.844 68.868 0.150 0.000 1.094 35 T HN -0.127 nan 8.240 nan 0.000 0.515 36 P HA 0.191 nan 4.420 nan 0.000 0.266 36 P C -0.574 176.815 177.300 0.148 0.000 1.195 36 P CA -0.223 62.916 63.100 0.064 0.000 0.768 36 P CB 0.218 31.923 31.700 0.009 0.000 0.838 37 W N 2.168 123.461 121.300 -0.011 0.000 3.066 37 W HA 0.500 5.149 4.660 -0.018 0.000 0.330 37 W C -1.746 174.666 176.519 -0.178 0.000 1.253 37 W CA -0.910 56.344 57.345 -0.151 0.000 1.187 37 W CB 0.868 30.259 29.460 -0.116 0.000 1.434 37 W HN 0.435 nan 8.180 nan 0.000 0.572 38 Q N 1.444 121.230 119.800 -0.023 0.000 2.456 38 Q HA 0.881 5.212 4.340 -0.015 0.000 0.284 38 Q C -1.547 174.436 176.000 -0.028 0.000 1.061 38 Q CA -1.017 54.641 55.803 -0.241 0.000 0.799 38 Q CB 2.790 31.248 28.738 -0.468 0.000 1.445 38 Q HN 0.843 nan 8.270 nan 0.000 0.411 39 A N 0.549 123.331 122.820 -0.064 0.000 2.581 39 A HA 0.797 5.108 4.320 -0.015 0.000 0.290 39 A C -1.281 176.288 177.584 -0.026 0.000 1.119 39 A CA -0.648 51.448 52.037 0.098 0.000 0.670 39 A CB 2.033 21.283 19.000 0.417 0.000 1.280 39 A HN 0.595 nan 8.150 nan 0.000 0.425 40 T N 0.848 115.426 114.554 0.040 0.000 2.792 40 T HA 0.579 4.920 4.350 -0.015 0.000 0.280 40 T C -0.909 173.827 174.700 0.060 0.000 0.990 40 T CA -0.294 61.813 62.100 0.013 0.000 0.960 40 T CB 1.215 70.091 68.868 0.014 0.000 0.939 40 T HN 0.658 nan 8.240 nan 0.000 0.439 41 V N 3.980 123.923 119.914 0.048 0.000 2.417 41 V HA 0.593 4.704 4.120 -0.015 0.000 0.291 41 V C -0.172 175.966 176.094 0.073 0.000 1.024 41 V CA -0.659 61.691 62.300 0.082 0.000 0.861 41 V CB 1.615 33.489 31.823 0.086 0.000 0.985 41 V HN 0.850 nan 8.190 nan 0.000 0.436 42 Q N 2.660 122.511 119.800 0.084 0.000 2.359 42 Q HA 0.753 5.084 4.340 -0.015 0.000 0.274 42 Q C -0.454 175.596 176.000 0.084 0.000 1.074 42 Q CA -0.142 55.706 55.803 0.075 0.000 0.810 42 Q CB 2.599 31.372 28.738 0.057 0.000 1.342 42 Q HN 0.974 nan 8.270 nan 0.000 0.427 43 G N 2.007 110.856 108.800 0.082 0.000 2.348 43 G HA2 0.358 4.309 3.960 -0.015 0.000 0.296 43 G HA3 0.358 4.309 3.960 -0.015 0.000 0.296 43 G C -1.910 173.036 174.900 0.077 0.000 1.258 43 G CA -0.882 44.269 45.100 0.083 0.000 0.868 43 G HN 0.719 nan 8.290 nan 0.000 0.488 44 R N -0.668 119.879 120.500 0.078 0.000 2.670 44 R HA 0.845 5.176 4.340 -0.015 0.000 0.289 44 R C -0.287 176.057 176.300 0.075 0.000 0.965 44 R CA -0.820 55.321 56.100 0.068 0.000 0.899 44 R CB 1.997 32.331 30.300 0.056 0.000 1.173 44 R HN 0.992 nan 8.270 nan 0.000 0.456 52 E N 1.683 121.899 120.200 0.026 0.000 2.429 52 E HA 0.253 4.594 4.350 -0.015 0.000 0.276 52 E C -1.277 175.345 176.600 0.037 0.000 0.953 52 E CA -0.944 55.472 56.400 0.026 0.000 0.787 52 E CB 2.344 32.056 29.700 0.019 0.000 1.307 52 E HN 0.426 nan 8.360 nan 0.000 0.458 53 E N 1.606 121.830 120.200 0.039 0.000 2.249 53 E HA 0.320 4.661 4.350 -0.015 0.000 0.280 53 E C -1.432 175.206 176.600 0.064 0.000 1.016 53 E CA -0.597 55.833 56.400 0.050 0.000 0.830 53 E CB 0.931 30.658 29.700 0.044 0.000 1.081 53 E HN 0.200 nan 8.360 nan 0.000 0.395 54 L N 5.746 127.018 121.223 0.081 0.000 2.322 54 L HA 0.511 4.842 4.340 -0.015 0.000 0.281 54 L C -1.795 175.145 176.870 0.116 0.000 1.014 54 L CA -0.712 54.197 54.840 0.116 0.000 0.815 54 L CB 1.504 43.642 42.059 0.132 0.000 1.247 54 L HN 0.549 nan 8.230 nan 0.000 0.421 55 L N 5.187 126.491 121.223 0.135 0.000 2.464 55 L HA 0.974 5.305 4.340 -0.015 0.000 0.266 55 L C -1.260 175.666 176.870 0.094 0.000 0.965 55 L CA 0.065 54.963 54.840 0.096 0.000 0.833 55 L CB 1.720 43.822 42.059 0.072 0.000 1.296 55 L HN 0.836 nan 8.230 nan 0.000 0.405 56 A N 4.433 127.265 122.820 0.019 0.000 2.612 56 A HA 0.853 5.164 4.320 -0.015 0.000 0.293 56 A C -1.345 176.174 177.584 -0.109 0.000 1.075 56 A CA -0.819 51.160 52.037 -0.097 0.000 0.680 56 A CB 1.593 20.410 19.000 -0.304 0.000 1.279 56 A HN 0.629 nan 8.150 nan 0.000 0.411 57 R N 0.157 120.571 120.500 -0.144 0.000 2.532 57 R HA 0.677 5.008 4.340 -0.015 0.000 0.295 57 R C -1.265 174.850 176.300 -0.309 0.000 0.968 57 R CA -0.633 55.355 56.100 -0.186 0.000 0.916 57 R CB 2.035 32.289 30.300 -0.077 0.000 1.124 57 R HN 0.453 nan 8.270 nan 0.000 0.463 58 V N 3.344 122.970 119.914 -0.481 0.000 2.680 58 V HA 0.462 4.573 4.120 -0.015 0.000 0.309 58 V C -1.207 174.313 176.094 -0.956 0.000 1.052 58 V CA -0.840 61.126 62.300 -0.558 0.000 0.908 58 V CB 1.637 33.311 31.823 -0.248 0.000 1.001 58 V HN 0.623 nan 8.190 nan 0.000 0.431 59 Y N 1.757 121.638 120.300 -0.699 0.000 2.442 59 Y HA 0.797 5.337 4.550 -0.017 0.000 0.344 59 Y C 0.155 175.548 175.900 -0.845 0.000 0.976 59 Y CA -0.677 57.028 58.100 -0.659 0.000 1.040 59 Y CB 2.366 40.564 38.460 -0.437 0.000 1.228 59 Y HN 0.751 nan 8.280 nan 0.000 0.451 60 A N 2.933 125.297 122.820 -0.760 0.000 2.398 60 A HA 0.745 5.056 4.320 -0.015 0.000 0.301 60 A C -2.035 175.341 177.584 -0.347 0.000 1.041 60 A CA -0.551 51.137 52.037 -0.583 0.000 0.711 60 A CB 1.299 19.655 19.000 -1.073 0.000 1.240 60 A HN 0.621 nan 8.150 nan 0.000 0.420 61 L N 4.922 126.069 121.223 -0.128 0.000 2.495 61 L HA 0.481 4.812 4.340 -0.015 0.000 0.248 61 L C -2.173 174.698 176.870 0.002 0.000 1.229 61 L CA -1.813 52.992 54.840 -0.059 0.000 0.942 61 L CB 1.184 43.210 42.059 -0.055 0.000 1.242 61 L HN 0.391 nan 8.230 nan 0.000 0.484 62 P HA -0.264 nan 4.420 nan 0.000 0.216 62 P C 1.227 178.559 177.300 0.054 0.000 1.157 62 P CA 1.347 64.496 63.100 0.082 0.000 0.880 62 P CB 0.287 32.073 31.700 0.144 0.000 0.791 63 Q N -0.818 119.009 119.800 0.046 0.000 2.234 63 Q HA -0.136 4.195 4.340 -0.015 0.000 0.206 63 Q C 1.612 177.622 176.000 0.018 0.000 0.980 63 Q CA 1.650 57.472 55.803 0.033 0.000 0.869 63 Q CB -0.459 28.297 28.738 0.030 0.000 0.912 63 Q HN 0.149 nan 8.270 nan 0.000 0.436 64 A N -0.273 122.553 122.820 0.010 0.000 2.348 64 A HA 0.187 4.498 4.320 -0.015 0.000 0.224 64 A C 0.154 177.734 177.584 -0.006 0.000 1.227 64 A CA -0.082 51.953 52.037 -0.003 0.000 0.885 64 A CB 0.155 19.146 19.000 -0.015 0.000 0.933 64 A HN 0.415 nan 8.150 nan 0.000 0.506 65 R N -1.178 119.327 120.500 0.007 0.000 3.422 65 R HA -0.150 4.181 4.340 -0.015 0.000 0.267 65 R C -1.090 175.212 176.300 0.003 0.000 1.074 65 R CA 0.689 56.794 56.100 0.008 0.000 0.718 65 R CB -2.170 28.128 30.300 -0.002 0.000 1.157 65 R HN 0.493 nan 8.270 nan 0.000 0.440 66 L N 0.341 121.571 121.223 0.012 0.000 2.329 66 L HA 0.679 5.010 4.340 -0.015 0.000 0.279 66 L C -0.379 176.551 176.870 0.100 0.000 1.014 66 L CA -0.841 54.004 54.840 0.007 0.000 0.814 66 L CB 1.483 43.513 42.059 -0.048 0.000 1.257 66 L HN -0.079 nan 8.230 nan 0.000 0.424 67 F N 3.036 122.928 119.950 -0.098 0.000 2.581 67 F HA 0.612 5.128 4.527 -0.019 0.000 0.311 67 F C -0.678 175.096 175.800 -0.044 0.000 1.113 67 F CA -0.616 57.331 58.000 -0.088 0.000 0.935 67 F CB 1.889 40.859 39.000 -0.051 0.000 1.232 67 F HN 0.350 nan 8.300 nan 0.000 0.445 68 R N 4.629 124.873 120.500 -0.427 0.000 2.621 68 R HA 0.795 5.126 4.340 -0.015 0.000 0.284 68 R C -2.342 173.769 176.300 -0.315 0.000 0.998 68 R CA -0.656 55.316 56.100 -0.213 0.000 0.895 68 R CB 2.083 32.297 30.300 -0.144 0.000 1.195 68 R HN 0.534 nan 8.270 nan 0.000 0.450 69 V N 3.520 123.348 119.914 -0.143 0.000 2.487 69 V HA 0.390 4.501 4.120 -0.015 0.000 0.298 69 V C -0.707 175.262 176.094 -0.209 0.000 1.028 69 V CA -0.753 61.393 62.300 -0.258 0.000 0.860 69 V CB 1.838 33.495 31.823 -0.278 0.000 0.991 69 V HN 0.795 nan 8.190 nan 0.000 0.427 70 E N 3.993 124.047 120.200 -0.243 0.000 2.165 70 E HA 0.523 4.864 4.350 -0.015 0.000 0.266 70 E C -1.490 174.964 176.600 -0.244 0.000 0.889 70 E CA -0.468 55.886 56.400 -0.077 0.000 0.756 70 E CB 1.991 31.727 29.700 0.060 0.000 1.131 70 E HN 0.513 nan 8.360 nan 0.000 0.411 71 F N 2.492 122.531 119.950 0.147 0.000 2.394 71 F HA 0.235 4.760 4.527 -0.003 0.000 0.340 71 F C 1.132 176.967 175.800 0.059 0.000 1.105 71 F CA -0.326 57.729 58.000 0.092 0.000 1.124 71 F CB 0.780 39.829 39.000 0.083 0.000 1.145 71 F HN 0.409 nan 8.300 nan 0.000 0.505 72 L N 1.257 122.600 121.223 0.199 0.000 2.653 72 L HA 0.301 4.632 4.340 -0.015 0.000 0.230 72 L C 0.009 176.938 176.870 0.098 0.000 1.055 72 L CA 0.311 55.217 54.840 0.109 0.000 0.880 72 L CB 0.264 42.362 42.059 0.065 0.000 1.195 72 L HN 0.460 nan 8.230 nan 0.000 0.492 73 K N 0.111 120.589 120.400 0.130 0.000 2.527 73 K HA 0.401 4.712 4.320 -0.015 0.000 0.260 73 K C -2.643 174.024 176.600 0.111 0.000 0.937 73 K CA -1.709 54.634 56.287 0.093 0.000 0.826 73 K CB 2.840 35.383 32.500 0.072 0.000 1.359 73 K HN -0.301 nan 8.250 nan 0.000 0.434 74 P HA 0.014 nan 4.420 nan 0.000 0.289 74 P C 0.470 177.784 177.300 0.023 0.000 1.299 74 P CA -0.162 62.958 63.100 0.034 0.000 0.766 74 P CB 0.447 32.157 31.700 0.017 0.000 1.226 75 G N -0.000 108.808 108.800 0.014 0.000 2.475 75 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.220 75 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.220 75 G C 1.635 176.538 174.900 0.004 0.000 1.125 75 G CA 1.321 46.427 45.100 0.010 0.000 0.755 75 G HN 0.634 nan 8.290 nan 0.000 0.565 76 S N -0.046 115.648 115.700 -0.009 0.000 2.447 76 S HA 0.125 4.586 4.470 -0.015 0.000 0.233 76 S C 1.976 176.548 174.600 -0.047 0.000 1.006 76 S CA 0.828 59.013 58.200 -0.026 0.000 0.957 76 S CB -0.123 63.053 63.200 -0.040 0.000 0.773 76 S HN 0.316 nan 8.310 nan 0.000 0.507 77 L N 0.378 121.572 121.223 -0.048 0.000 2.701 77 L HA 0.351 4.682 4.340 -0.015 0.000 0.238 77 L C 0.939 177.837 176.870 0.046 0.000 1.106 77 L CA -0.146 54.647 54.840 -0.079 0.000 0.898 77 L CB -0.163 41.764 42.059 -0.220 0.000 1.188 77 L HN 0.314 nan 8.230 nan 0.000 0.508 78 E N 1.376 121.600 120.200 0.040 0.000 2.694 78 E HA 0.041 4.382 4.350 -0.015 0.000 0.250 78 E C 1.152 177.716 176.600 -0.059 0.000 0.963 78 E CA 0.999 57.411 56.400 0.020 0.000 0.949 78 E CB 0.238 29.922 29.700 -0.027 0.000 0.911 78 E HN 0.385 nan 8.360 nan 0.000 0.500 79 G N 3.727 112.520 108.800 -0.013 0.000 2.234 79 G HA2 -0.262 3.689 3.960 -0.015 0.000 0.235 79 G HA3 -0.262 3.689 3.960 -0.015 0.000 0.235 79 G C 0.133 175.246 174.900 0.357 0.000 0.997 79 G CA 0.070 45.131 45.100 -0.065 0.000 0.623 79 G HN 0.589 nan 8.290 nan 0.000 0.514 80 N N 0.733 119.639 118.700 0.344 0.000 2.444 80 N HA 0.655 5.386 4.740 -0.015 0.000 0.255 80 N C -0.139 175.756 175.510 0.642 0.000 1.255 80 N CA 0.820 54.097 53.050 0.378 0.000 0.933 80 N CB 0.384 38.972 38.487 0.168 0.000 1.143 80 N HN 0.771 nan 8.380 nan 0.000 0.453 81 F N -3.018 117.236 119.950 0.506 0.000 2.668 81 F HA 0.626 5.147 4.527 -0.010 0.000 0.309 81 F C -1.018 175.021 175.800 0.399 0.000 1.117 81 F CA -0.900 57.345 58.000 0.408 0.000 0.951 81 F CB 1.017 40.172 39.000 0.259 0.000 1.323 81 F HN 0.126 nan 8.300 nan 0.000 0.451 82 T N 2.180 117.080 114.554 0.576 0.000 2.848 82 T HA 0.661 5.002 4.350 -0.015 0.000 0.285 82 T C -1.311 173.635 174.700 0.409 0.000 0.995 82 T CA -0.656 61.706 62.100 0.437 0.000 0.970 82 T CB 1.827 70.924 68.868 0.381 0.000 0.976 82 T HN 0.615 nan 8.240 nan 0.000 0.441 83 V N 4.654 124.798 119.914 0.383 0.000 2.448 83 V HA 0.555 4.666 4.120 -0.015 0.000 0.295 83 V C -0.404 175.709 176.094 0.031 0.000 1.025 83 V CA -0.768 61.641 62.300 0.182 0.000 0.859 83 V CB 1.429 33.333 31.823 0.136 0.000 0.988 83 V HN 0.784 nan 8.190 nan 0.000 0.431 84 I N 4.694 125.291 120.570 0.046 0.000 2.433 84 I HA 0.651 4.812 4.170 -0.015 0.000 0.292 84 I C 0.331 176.416 176.117 -0.053 0.000 1.001 84 I CA -0.197 61.117 61.300 0.024 0.000 1.119 84 I CB 2.336 40.420 38.000 0.140 0.000 1.289 84 I HN 0.770 nan 8.210 nan 0.000 0.438 85 T N 0.027 114.514 114.554 -0.112 0.000 2.858 85 T HA 0.315 4.656 4.350 -0.015 0.000 0.285 85 T C 0.746 175.410 174.700 -0.060 0.000 1.052 85 T CA -0.674 61.359 62.100 -0.111 0.000 1.009 85 T CB 1.687 70.440 68.868 -0.191 0.000 1.241 85 T HN 0.742 nan 8.240 nan 0.000 0.542 86 E N 0.494 120.668 120.200 -0.044 0.000 2.150 86 E HA -0.108 4.233 4.350 -0.015 0.000 0.193 86 E C 1.886 178.475 176.600 -0.018 0.000 0.985 86 E CA 0.781 57.167 56.400 -0.024 0.000 0.814 86 E CB -0.024 29.666 29.700 -0.015 0.000 0.752 86 E HN 0.665 nan 8.360 nan 0.000 0.466 87 K N 1.118 121.503 120.400 -0.025 0.000 2.099 87 K HA -0.044 4.267 4.320 -0.015 0.000 0.203 87 K C 0.770 177.370 176.600 0.001 0.000 1.047 87 K CA 1.146 57.428 56.287 -0.007 0.000 0.963 87 K CB 0.325 32.825 32.500 -0.000 0.000 0.759 87 K HN 0.341 nan 8.250 nan 0.000 0.451 88 E N -0.756 119.430 120.200 -0.024 0.000 2.458 88 E HA 0.331 4.672 4.350 -0.015 0.000 0.278 88 E C -1.388 175.191 176.600 -0.036 0.000 1.004 88 E CA -1.070 55.336 56.400 0.010 0.000 0.823 88 E CB 1.975 31.729 29.700 0.090 0.000 1.396 88 E HN -0.141 nan 8.360 nan 0.000 0.463 89 V N 0.931 120.882 119.914 0.061 0.000 2.540 89 V HA 0.379 4.490 4.120 -0.015 0.000 0.302 89 V C -1.241 175.027 176.094 0.290 0.000 1.035 89 V CA -0.673 61.682 62.300 0.091 0.000 0.873 89 V CB 1.349 33.235 31.823 0.106 0.000 0.992 89 V HN 0.554 nan 8.190 nan 0.000 0.428 90 W N 2.860 124.215 121.300 0.091 0.000 2.529 90 W HA 0.549 5.196 4.660 -0.021 0.000 0.321 90 W C -0.010 176.550 176.519 0.068 0.000 1.047 90 W CA -1.335 56.055 57.345 0.074 0.000 1.216 90 W CB 1.025 30.553 29.460 0.114 0.000 1.357 90 W HN 0.412 nan 8.180 nan 0.000 0.489 91 N N 2.989 121.817 118.700 0.213 0.000 2.524 91 N HA 0.064 4.795 4.740 -0.015 0.000 0.261 91 N C -1.642 173.839 175.510 -0.048 0.000 0.998 91 N CA -0.583 52.518 53.050 0.086 0.000 0.915 91 N CB 1.816 40.339 38.487 0.060 0.000 1.187 91 N HN 0.342 nan 8.380 nan 0.000 0.507 92 Y N 3.168 123.234 120.300 -0.391 0.000 2.327 92 Y HA 0.382 4.925 4.550 -0.011 0.000 0.336 92 Y C -0.596 175.149 175.900 -0.259 0.000 1.035 92 Y CA -0.541 57.255 58.100 -0.507 0.000 1.165 92 Y CB 0.665 38.383 38.460 -1.236 0.000 1.181 92 Y HN 0.343 nan 8.280 nan 0.000 0.494 93 L N 8.648 129.383 121.223 -0.814 0.000 2.277 93 L HA 0.183 4.514 4.340 -0.015 0.000 0.284 93 L C 0.502 176.893 176.870 -0.798 0.000 1.028 93 L CA -0.594 53.912 54.840 -0.557 0.000 0.835 93 L CB 0.587 42.444 42.059 -0.336 0.000 1.215 93 L HN 0.791 nan 8.230 nan 0.000 0.425 94 Y N 3.355 123.298 120.300 -0.596 0.000 2.097 94 Y HA -0.258 4.281 4.550 -0.018 0.000 0.282 94 Y C 1.983 177.781 175.900 -0.169 0.000 1.152 94 Y CA 1.862 59.780 58.100 -0.304 0.000 1.136 94 Y CB 0.148 38.628 38.460 0.034 0.000 0.975 94 Y HN 0.528 nan 8.280 nan 0.000 0.498 95 L N -0.587 120.651 121.223 0.024 0.000 2.191 95 L HA -0.170 4.161 4.340 -0.015 0.000 0.212 95 L C 2.136 178.935 176.870 -0.119 0.000 1.103 95 L CA 1.808 56.639 54.840 -0.015 0.000 0.769 95 L CB -0.674 41.413 42.059 0.046 0.000 0.908 95 L HN 0.429 nan 8.230 nan 0.000 0.438 96 T N -5.335 109.114 114.554 -0.175 0.000 3.069 96 T HA 0.076 4.418 4.350 -0.015 0.000 0.252 96 T C 0.938 175.526 174.700 -0.187 0.000 1.053 96 T CA 0.072 62.078 62.100 -0.157 0.000 0.964 96 T CB -0.140 68.644 68.868 -0.139 0.000 1.005 96 T HN 0.245 nan 8.240 nan 0.000 0.532 97 N N 1.681 120.212 118.700 -0.283 0.000 2.716 97 N HA -0.187 4.544 4.740 -0.015 0.000 0.250 97 N C -0.887 174.554 175.510 -0.114 0.000 1.033 97 N CA 0.613 53.550 53.050 -0.189 0.000 0.727 97 N CB -1.513 36.935 38.487 -0.065 0.000 0.950 97 N HN 0.777 nan 8.380 nan 0.000 0.541 98 Q N -0.064 119.579 119.800 -0.262 0.000 2.312 98 Q HA 0.545 4.877 4.340 -0.015 0.000 0.263 98 Q C -0.776 175.147 176.000 -0.129 0.000 0.995 98 Q CA -0.964 54.749 55.803 -0.150 0.000 0.853 98 Q CB 1.905 30.553 28.738 -0.150 0.000 1.300 98 Q HN 0.298 nan 8.270 nan 0.000 0.448 99 L N 3.368 124.572 121.223 -0.032 0.000 2.295 99 L HA 0.355 4.686 4.340 -0.015 0.000 0.281 99 L C -1.285 175.527 176.870 -0.098 0.000 1.018 99 L CA -0.538 54.281 54.840 -0.035 0.000 0.841 99 L CB 1.354 43.343 42.059 -0.117 0.000 1.218 99 L HN 0.392 nan 8.230 nan 0.000 0.424 100 V N 6.741 126.619 119.914 -0.061 0.000 2.432 100 V HA 0.332 4.443 4.120 -0.015 0.000 0.271 100 V C 0.409 176.517 176.094 0.024 0.000 1.046 100 V CA -0.194 62.088 62.300 -0.030 0.000 0.945 100 V CB 0.868 32.681 31.823 -0.017 0.000 0.992 100 V HN 0.547 nan 8.190 nan 0.000 0.471 101 I N 4.494 125.073 120.570 0.015 0.000 2.330 101 I HA 0.469 4.630 4.170 -0.015 0.000 0.289 101 I C 0.095 176.276 176.117 0.107 0.000 1.001 101 I CA 0.212 61.575 61.300 0.105 0.000 1.193 101 I CB 1.498 39.513 38.000 0.025 0.000 1.345 101 I HN 0.571 nan 8.210 nan 0.000 0.461 102 S N 6.552 122.338 115.700 0.144 0.000 2.548 102 S HA 0.583 5.044 4.470 -0.015 0.000 0.286 102 S C -2.473 172.182 174.600 0.093 0.000 1.098 102 S CA -1.182 57.074 58.200 0.094 0.000 0.930 102 S CB 2.243 65.487 63.200 0.074 0.000 1.070 102 S HN 0.298 nan 8.310 nan 0.000 0.480 129 V N 4.001 123.994 119.914 0.132 0.000 2.763 129 V HA -0.018 4.093 4.120 -0.015 0.000 0.306 129 V C 0.272 176.409 176.094 0.072 0.000 1.059 129 V CA 1.006 63.387 62.300 0.135 0.000 1.138 129 V CB 0.991 32.950 31.823 0.227 0.000 0.940 129 V HN 0.354 nan 8.190 nan 0.000 0.489 130 D N 5.100 125.529 120.400 0.048 0.000 2.545 130 D HA 0.116 4.747 4.640 -0.015 0.000 0.227 130 D C 0.038 176.344 176.300 0.009 0.000 1.150 130 D CA -0.091 53.921 54.000 0.019 0.000 1.046 130 D CB 0.007 40.813 40.800 0.009 0.000 1.098 130 D HN 0.400 nan 8.370 nan 0.000 0.502 131 L N 3.253 124.476 121.223 -0.000 0.000 2.426 131 L HA 0.254 4.585 4.340 -0.015 0.000 0.271 131 L C 0.906 177.746 176.870 -0.051 0.000 1.169 131 L CA -0.095 54.727 54.840 -0.030 0.000 0.836 131 L CB 0.602 42.635 42.059 -0.044 0.000 1.112 131 L HN 0.068 nan 8.230 nan 0.000 0.465 132 R N 2.729 123.190 120.500 -0.065 0.000 2.725 132 R HA 0.427 4.758 4.340 -0.015 0.000 0.277 132 R C -1.204 175.041 176.300 -0.091 0.000 0.987 132 R CA -1.145 54.912 56.100 -0.071 0.000 0.901 132 R CB 2.028 32.298 30.300 -0.050 0.000 1.207 132 R HN 0.332 nan 8.270 nan 0.000 0.463 133 L N 2.378 123.540 121.223 -0.102 0.000 2.369 133 L HA 0.153 4.484 4.340 -0.015 0.000 0.279 133 L C 1.302 178.136 176.870 -0.060 0.000 1.108 133 L CA 0.748 55.525 54.840 -0.104 0.000 0.852 133 L CB 0.510 42.483 42.059 -0.143 0.000 1.169 133 L HN 0.763 nan 8.230 nan 0.000 0.452 134 E N 3.359 123.530 120.200 -0.048 0.000 2.166 134 E HA 0.280 4.621 4.350 -0.015 0.000 0.192 134 E C 0.602 177.207 176.600 0.007 0.000 0.967 134 E CA 0.645 57.030 56.400 -0.026 0.000 0.840 134 E CB 0.333 30.011 29.700 -0.036 0.000 0.795 134 E HN 0.927 nan 8.360 nan 0.000 0.470 135 G N 0.342 109.164 108.800 0.037 0.000 2.404 135 G HA2 0.032 3.983 3.960 -0.015 0.000 0.253 135 G HA3 0.032 3.983 3.960 -0.015 0.000 0.253 135 G C -1.566 173.414 174.900 0.134 0.000 1.253 135 G CA -0.321 44.828 45.100 0.080 0.000 0.917 135 G HN 0.223 nan 8.290 nan 0.000 0.480 136 E N -1.697 118.561 120.200 0.097 0.000 2.320 136 E HA 0.782 5.123 4.350 -0.015 0.000 0.264 136 E C -1.466 175.154 176.600 0.034 0.000 0.923 136 E CA -1.205 55.231 56.400 0.060 0.000 0.796 136 E CB 2.988 32.680 29.700 -0.014 0.000 1.262 136 E HN 1.203 nan 8.360 nan 0.000 0.428 137 V N 0.556 120.480 119.914 0.017 0.000 2.969 137 V HA 0.396 4.507 4.120 -0.015 0.000 0.304 137 V C -1.347 174.724 176.094 -0.038 0.000 1.192 137 V CA -0.847 61.461 62.300 0.012 0.000 0.962 137 V CB 2.087 33.954 31.823 0.074 0.000 1.045 137 V HN 0.807 nan 8.190 nan 0.000 0.428 138 R N 5.661 126.129 120.500 -0.052 0.000 2.267 138 R HA 0.639 4.970 4.340 -0.015 0.000 0.319 138 R C -1.284 174.965 176.300 -0.085 0.000 1.067 138 R CA -0.217 55.838 56.100 -0.074 0.000 0.936 138 R CB 0.543 30.804 30.300 -0.064 0.000 1.006 138 R HN 0.765 nan 8.270 nan 0.000 0.452 139 L N 5.861 127.023 121.223 -0.102 0.000 2.304 139 L HA 0.470 4.801 4.340 -0.015 0.000 0.268 139 L C -1.591 175.221 176.870 -0.096 0.000 1.010 139 L CA -2.711 52.059 54.840 -0.117 0.000 0.813 139 L CB 1.952 43.925 42.059 -0.144 0.000 1.315 139 L HN 0.507 nan 8.230 nan 0.000 0.445 140 P HA -0.167 nan 4.420 nan 0.000 0.216 140 P C 0.659 177.919 177.300 -0.066 0.000 1.150 140 P CA 1.170 64.229 63.100 -0.068 0.000 0.843 140 P CB 0.282 31.946 31.700 -0.060 0.000 0.787 141 E N -1.125 119.029 120.200 -0.076 0.000 2.347 141 E HA 0.230 4.571 4.350 -0.015 0.000 0.196 141 E C 1.254 177.800 176.600 -0.090 0.000 1.008 141 E CA 0.841 57.195 56.400 -0.077 0.000 0.852 141 E CB -0.474 29.173 29.700 -0.088 0.000 0.783 141 E HN 0.255 nan 8.360 nan 0.000 0.505 142 G N -0.711 108.030 108.800 -0.099 0.000 2.316 142 G HA2 -0.079 3.872 3.960 -0.015 0.000 0.349 142 G HA3 -0.079 3.872 3.960 -0.015 0.000 0.349 142 G C -0.918 173.900 174.900 -0.137 0.000 1.274 142 G CA -0.837 44.196 45.100 -0.111 0.000 1.018 142 G HN -0.095 nan 8.290 nan 0.000 0.486 143 M N 0.862 120.363 119.600 -0.164 0.000 2.248 143 M HA 0.566 5.037 4.480 -0.015 0.000 0.345 143 M C 0.721 176.851 176.300 -0.283 0.000 1.243 143 M CA 0.334 55.511 55.300 -0.205 0.000 1.090 143 M CB 0.058 32.521 32.600 -0.228 0.000 1.683 143 M HN 1.653 nan 8.290 nan 0.000 0.450 144 A N 4.097 126.770 122.820 -0.245 0.000 2.515 144 A HA 0.768 5.079 4.320 -0.015 0.000 0.296 144 A C -1.546 175.942 177.584 -0.160 0.000 1.094 144 A CA -0.750 51.146 52.037 -0.235 0.000 0.718 144 A CB 1.270 20.233 19.000 -0.062 0.000 1.307 144 A HN 0.811 nan 8.150 nan 0.000 0.408 145 W N 1.310 122.592 121.300 -0.030 0.000 2.365 145 W HA 0.438 5.089 4.660 -0.016 0.000 0.316 145 W C 0.315 176.776 176.519 -0.097 0.000 1.164 145 W CA -0.434 56.876 57.345 -0.058 0.000 1.204 145 W CB 1.407 30.815 29.460 -0.085 0.000 1.213 145 W HN 0.710 nan 8.180 nan 0.000 0.539 146 K N 4.388 124.845 120.400 0.096 0.000 2.316 146 K HA 0.450 4.761 4.320 -0.015 0.000 0.267 146 K C -0.873 175.602 176.600 -0.209 0.000 1.025 146 K CA -0.341 55.822 56.287 -0.205 0.000 0.896 146 K CB 0.371 32.794 32.500 -0.127 0.000 1.124 146 K HN 0.447 nan 8.250 nan 0.000 0.451 147 L N 4.812 125.849 121.223 -0.309 0.000 2.322 147 L HA 0.547 4.878 4.340 -0.015 0.000 0.279 147 L C -0.198 176.524 176.870 -0.246 0.000 1.036 147 L CA -1.192 53.513 54.840 -0.225 0.000 0.807 147 L CB 1.611 43.549 42.059 -0.202 0.000 1.226 147 L HN 0.417 nan 8.230 nan 0.000 0.433 148 V N -0.882 118.939 119.914 -0.155 0.000 2.876 148 V HA 1.059 5.170 4.120 -0.015 0.000 0.312 148 V C -0.292 175.766 176.094 -0.060 0.000 1.085 148 V CA -0.420 61.809 62.300 -0.117 0.000 0.945 148 V CB 1.692 33.462 31.823 -0.088 0.000 1.017 148 V HN 0.852 nan 8.190 nan 0.000 0.428 149 G N 1.899 110.689 108.800 -0.018 0.000 2.732 149 G HA2 0.606 4.557 3.960 -0.015 0.000 0.296 149 G HA3 0.606 4.557 3.960 -0.015 0.000 0.296 149 G C -1.631 173.318 174.900 0.080 0.000 1.448 149 G CA -1.062 44.054 45.100 0.027 0.000 0.911 149 G HN 0.968 nan 8.290 nan 0.000 0.528 150 R N 1.045 121.582 120.500 0.062 0.000 2.500 150 R HA 0.686 5.017 4.340 -0.015 0.000 0.277 150 R C 0.421 176.748 176.300 0.044 0.000 1.026 150 R CA 0.403 56.541 56.100 0.062 0.000 1.058 150 R CB 0.682 30.996 30.300 0.025 0.000 1.078 150 R HN 0.872 nan 8.270 nan 0.000 0.509 156 G N 0.372 109.142 108.800 -0.051 0.000 3.189 156 G HA2 0.451 4.402 3.960 -0.015 0.000 0.225 156 G HA3 0.451 4.402 3.960 -0.015 0.000 0.225 156 G C -0.031 174.982 174.900 0.188 0.000 1.159 156 G CA 0.424 45.565 45.100 0.067 0.000 0.763 156 G HN 0.273 nan 8.290 nan 0.000 0.549 157 F N -3.871 116.109 119.950 0.050 0.000 2.686 157 F HA 0.759 5.269 4.527 -0.028 0.000 0.311 157 F C 0.586 176.443 175.800 0.095 0.000 1.128 157 F CA -1.074 56.985 58.000 0.097 0.000 0.946 157 F CB 1.258 40.372 39.000 0.190 0.000 1.336 157 F HN -0.072 nan 8.300 nan 0.000 0.457 158 A N 0.936 123.887 122.820 0.219 0.000 1.997 158 A HA 0.809 5.120 4.320 -0.015 0.000 0.212 158 A C 0.705 178.398 177.584 0.183 0.000 1.178 158 A CA 0.882 52.975 52.037 0.093 0.000 0.698 158 A CB -0.474 18.584 19.000 0.096 0.000 0.842 158 A HN 1.664 nan 8.150 nan 0.000 0.458 159 A N -1.172 121.907 122.820 0.430 0.000 2.599 159 A HA 0.718 5.029 4.320 -0.015 0.000 0.290 159 A C -0.730 177.063 177.584 0.347 0.000 1.101 159 A CA -0.069 52.188 52.037 0.367 0.000 0.674 159 A CB 0.595 19.693 19.000 0.163 0.000 1.277 159 A HN 0.972 nan 8.150 nan 0.000 0.419 160 M N -0.611 119.067 119.600 0.129 0.000 2.569 160 M HA 0.829 5.300 4.480 -0.015 0.000 0.279 160 M C -1.627 174.553 176.300 -0.200 0.000 1.253 160 M CA -0.369 54.821 55.300 -0.184 0.000 0.867 160 M CB 2.196 34.528 32.600 -0.446 0.000 1.727 160 M HN 0.551 nan 8.290 nan 0.000 0.467 161 E N 1.626 121.646 120.200 -0.301 0.000 2.210 161 E HA 0.667 5.008 4.350 -0.015 0.000 0.266 161 E C -1.890 174.438 176.600 -0.453 0.000 0.883 161 E CA -0.952 55.239 56.400 -0.349 0.000 0.761 161 E CB 3.123 32.681 29.700 -0.237 0.000 1.156 161 E HN 0.589 nan 8.360 nan 0.000 0.412 162 L N 3.491 124.376 121.223 -0.563 0.000 2.376 162 L HA 0.409 4.740 4.340 -0.015 0.000 0.275 162 L C -1.939 174.565 176.870 -0.610 0.000 0.987 162 L CA -0.575 53.936 54.840 -0.549 0.000 0.828 162 L CB 0.662 42.478 42.059 -0.404 0.000 1.249 162 L HN 0.438 nan 8.230 nan 0.000 0.409 163 Y N 5.911 126.022 120.300 -0.315 0.000 2.328 163 Y HA 0.624 5.164 4.550 -0.017 0.000 0.337 163 Y C -0.084 175.700 175.900 -0.193 0.000 1.008 163 Y CA -0.755 57.230 58.100 -0.192 0.000 1.129 163 Y CB 1.411 39.771 38.460 -0.167 0.000 1.185 163 Y HN 0.310 nan 8.280 nan 0.000 0.476 164 I N 5.022 125.621 120.570 0.048 0.000 2.389 164 I HA 0.161 4.322 4.170 -0.015 0.000 0.288 164 I C -0.454 175.683 176.117 0.032 0.000 0.999 164 I CA -1.028 60.306 61.300 0.056 0.000 1.129 164 I CB 1.430 39.545 38.000 0.193 0.000 1.288 164 I HN 0.471 nan 8.210 nan 0.000 0.444 165 L N 7.786 128.959 121.223 -0.084 0.000 2.499 165 L HA 0.083 4.414 4.340 -0.015 0.000 0.273 165 L C 1.354 178.063 176.870 -0.270 0.000 1.195 165 L CA 0.838 55.569 54.840 -0.183 0.000 0.882 165 L CB 0.238 42.181 42.059 -0.194 0.000 1.133 165 L HN 0.545 nan 8.230 nan 0.000 0.483 166 K N 3.816 123.899 120.400 -0.529 0.000 2.044 166 K HA -0.009 4.302 4.320 -0.015 0.000 0.204 166 K C 1.820 178.192 176.600 -0.381 0.000 1.049 166 K CA 1.267 57.037 56.287 -0.861 0.000 0.945 166 K CB -0.199 31.627 32.500 -1.123 0.000 0.724 166 K HN 0.856 nan 8.250 nan 0.000 0.440 167 A N 1.353 124.013 122.820 -0.267 0.000 1.940 167 A HA -0.166 4.145 4.320 -0.015 0.000 0.219 167 A C 0.715 178.242 177.584 -0.096 0.000 1.176 167 A CA 1.702 53.650 52.037 -0.149 0.000 0.631 167 A CB -0.098 18.826 19.000 -0.127 0.000 0.814 167 A HN 0.309 nan 8.150 nan 0.000 0.446 168 D N -1.665 118.667 120.400 -0.114 0.000 2.405 168 D HA 0.360 4.991 4.640 -0.015 0.000 0.264 168 D C -3.053 173.171 176.300 -0.127 0.000 1.240 168 D CA -2.183 51.760 54.000 -0.096 0.000 0.893 168 D CB 0.641 41.379 40.800 -0.102 0.000 1.198 168 D HN -0.089 nan 8.370 nan 0.000 0.514 169 P HA -0.033 nan 4.420 nan 0.000 0.245 169 P C -0.764 176.461 177.300 -0.124 0.000 1.123 169 P CA 0.697 63.800 63.100 0.004 0.000 0.853 169 P CB -0.077 31.679 31.700 0.093 0.000 0.786 170 R N 2.460 122.849 120.500 -0.185 0.000 2.687 170 R HA 0.550 4.881 4.340 -0.015 0.000 0.265 170 R C -3.535 172.616 176.300 -0.249 0.000 1.048 170 R CA -2.437 53.473 56.100 -0.316 0.000 0.884 170 R CB 0.431 30.344 30.300 -0.646 0.000 1.258 170 R HN -0.053 nan 8.270 nan 0.000 0.469 171 P HA 0.179 nan 4.420 nan 0.000 0.271 171 P C -0.139 177.065 177.300 -0.159 0.000 1.216 171 P CA -0.401 62.579 63.100 -0.200 0.000 0.776 171 P CB 0.729 32.368 31.700 -0.102 0.000 0.881 172 L N 1.520 122.652 121.223 -0.152 0.000 2.685 172 L HA 0.354 4.685 4.340 -0.015 0.000 0.235 172 L C 1.050 177.905 176.870 -0.024 0.000 1.070 172 L CA 0.240 55.033 54.840 -0.078 0.000 0.888 172 L CB 0.380 42.388 42.059 -0.086 0.000 1.203 172 L HN 0.352 nan 8.230 nan 0.000 0.499 173 R N -0.225 120.226 120.500 -0.082 0.000 2.604 173 R HA 0.414 4.745 4.340 -0.015 0.000 0.261 173 R C -2.122 174.117 176.300 -0.102 0.000 1.080 173 R CA -0.467 55.654 56.100 0.034 0.000 0.917 173 R CB 1.605 31.902 30.300 -0.005 0.000 1.252 173 R HN -0.182 nan 8.270 nan 0.000 0.456 174 F N 3.067 123.050 119.950 0.055 0.000 2.493 174 F HA 0.530 5.052 4.527 -0.009 0.000 0.329 174 F C -0.435 175.264 175.800 -0.168 0.000 1.126 174 F CA -0.951 56.987 58.000 -0.103 0.000 0.937 174 F CB 2.423 41.396 39.000 -0.046 0.000 1.146 174 F HN 0.007 nan 8.300 nan 0.000 0.442 175 V N 4.048 123.838 119.914 -0.207 0.000 2.483 175 V HA 0.419 4.530 4.120 -0.015 0.000 0.297 175 V C -0.864 174.962 176.094 -0.446 0.000 1.027 175 V CA -0.955 61.252 62.300 -0.156 0.000 0.855 175 V CB 1.561 33.395 31.823 0.018 0.000 0.995 175 V HN 0.478 nan 8.190 nan 0.000 0.424 176 F N 5.088 125.011 119.950 -0.044 0.000 2.427 176 F HA 0.716 5.247 4.527 0.008 0.000 0.346 176 F C 0.038 175.842 175.800 0.007 0.000 1.120 176 F CA -0.566 57.345 58.000 -0.147 0.000 1.033 176 F CB 1.480 40.293 39.000 -0.312 0.000 1.126 176 F HN 0.198 nan 8.300 nan 0.000 0.462 177 L N 2.741 124.096 121.223 0.221 0.000 2.333 177 L HA 0.528 4.859 4.340 -0.015 0.000 0.269 177 L C -0.459 176.557 176.870 0.242 0.000 1.010 177 L CA -1.192 53.765 54.840 0.195 0.000 0.818 177 L CB 1.726 43.864 42.059 0.132 0.000 1.306 177 L HN 0.545 nan 8.230 nan 0.000 0.430 178 D N -0.213 120.290 120.400 0.172 0.000 2.511 178 D HA 0.085 4.716 4.640 -0.015 0.000 0.276 178 D C 0.699 177.065 176.300 0.109 0.000 1.220 178 D CA -0.411 53.678 54.000 0.148 0.000 1.077 178 D CB 0.533 41.399 40.800 0.110 0.000 1.126 178 D HN 0.376 nan 8.370 nan 0.000 0.583 179 E N -0.495 119.752 120.200 0.078 0.000 2.118 179 E HA -0.143 4.198 4.350 -0.015 0.000 0.195 179 E C 1.483 178.113 176.600 0.050 0.000 0.992 179 E CA 1.059 57.492 56.400 0.055 0.000 0.804 179 E CB -0.135 29.587 29.700 0.038 0.000 0.741 179 E HN 0.411 nan 8.360 nan 0.000 0.458 180 K N -0.639 119.792 120.400 0.051 0.000 2.444 180 K HA 0.087 4.398 4.320 -0.015 0.000 0.193 180 K C 1.155 177.784 176.600 0.048 0.000 1.024 180 K CA 0.663 56.976 56.287 0.043 0.000 1.077 180 K CB 0.610 33.133 32.500 0.038 0.000 0.833 180 K HN 0.277 nan 8.250 nan 0.000 0.517 181 G N 2.010 110.847 108.800 0.061 0.000 2.157 181 G HA2 -0.286 3.665 3.960 -0.015 0.000 0.239 181 G HA3 -0.286 3.665 3.960 -0.015 0.000 0.239 181 G C 0.051 174.990 174.900 0.065 0.000 0.982 181 G CA 0.187 45.325 45.100 0.062 0.000 0.650 181 G HN 0.331 nan 8.290 nan 0.000 0.527 182 K N 0.953 121.394 120.400 0.068 0.000 2.350 182 K HA 0.477 4.788 4.320 -0.015 0.000 0.279 182 K C 0.634 177.285 176.600 0.085 0.000 1.027 182 K CA -0.510 55.817 56.287 0.067 0.000 0.969 182 K CB 0.718 33.255 32.500 0.061 0.000 0.954 182 K HN 0.015 nan 8.250 nan 0.000 0.474 183 V N 7.087 127.048 119.914 0.079 0.000 2.479 183 V HA -0.014 4.097 4.120 -0.015 0.000 0.281 183 V C 1.270 177.426 176.094 0.103 0.000 1.031 183 V CA 0.174 62.530 62.300 0.094 0.000 1.038 183 V CB 0.799 32.670 31.823 0.079 0.000 0.981 183 V HN 0.825 nan 8.190 nan 0.000 0.478 184 L N 4.114 125.418 121.223 0.135 0.000 2.316 184 L HA 0.483 4.814 4.340 -0.015 0.000 0.207 184 L C 0.894 177.835 176.870 0.119 0.000 1.070 184 L CA 0.800 55.713 54.840 0.122 0.000 0.820 184 L CB 0.129 42.275 42.059 0.144 0.000 0.992 184 L HN 0.740 nan 8.230 nan 0.000 0.466 185 A N -0.679 122.249 122.820 0.180 0.000 2.517 185 A HA 0.544 4.855 4.320 -0.015 0.000 0.297 185 A C -1.849 175.876 177.584 0.236 0.000 1.050 185 A CA -0.392 51.763 52.037 0.196 0.000 0.694 185 A CB 1.541 20.658 19.000 0.195 0.000 1.277 185 A HN -0.027 nan 8.150 nan 0.000 0.400 186 D N 2.313 122.818 120.400 0.176 0.000 2.402 186 D HA 0.500 5.131 4.640 -0.015 0.000 0.252 186 D C -1.391 175.003 176.300 0.156 0.000 1.294 186 D CA 0.038 54.129 54.000 0.152 0.000 0.948 186 D CB 0.646 41.503 40.800 0.096 0.000 1.202 186 D HN 0.431 nan 8.370 nan 0.000 0.561 187 L N 3.214 124.565 121.223 0.214 0.000 2.313 187 L HA 0.518 4.849 4.340 -0.015 0.000 0.283 187 L C 0.359 177.373 176.870 0.239 0.000 1.013 187 L CA -0.759 54.207 54.840 0.210 0.000 0.816 187 L CB 1.733 43.920 42.059 0.214 0.000 1.236 187 L HN 0.030 nan 8.230 nan 0.000 0.419 188 K N 2.412 122.910 120.400 0.163 0.000 2.207 188 K HA 0.534 4.845 4.320 -0.015 0.000 0.255 188 K C -0.950 175.735 176.600 0.141 0.000 0.941 188 K CA -0.856 55.510 56.287 0.133 0.000 0.825 188 K CB 2.871 35.406 32.500 0.057 0.000 1.119 188 K HN 0.213 nan 8.250 nan 0.000 0.430 189 V N 3.825 123.822 119.914 0.137 0.000 2.322 189 V HA -0.011 4.100 4.120 -0.015 0.000 0.258 189 V C 1.158 177.302 176.094 0.083 0.000 1.074 189 V CA -0.238 62.142 62.300 0.134 0.000 0.909 189 V CB 0.471 32.375 31.823 0.135 0.000 1.090 189 V HN 0.741 nan 8.190 nan 0.000 0.486 190 V N 1.311 121.272 119.914 0.077 0.000 3.129 190 V HA 0.286 4.397 4.120 -0.015 0.000 0.259 190 V C 0.622 176.753 176.094 0.062 0.000 1.116 190 V CA 0.782 63.114 62.300 0.053 0.000 1.127 190 V CB -0.456 31.392 31.823 0.042 0.000 0.742 190 V HN 0.792 nan 8.190 nan 0.000 0.474 191 E N -0.551 119.704 120.200 0.091 0.000 2.356 191 E HA 0.670 5.011 4.350 -0.015 0.000 0.275 191 E C -1.833 174.882 176.600 0.191 0.000 0.904 191 E CA -0.580 55.882 56.400 0.103 0.000 0.757 191 E CB 3.012 32.744 29.700 0.053 0.000 1.232 191 E HN 0.262 nan 8.360 nan 0.000 0.442 192 F N 1.945 121.903 119.950 0.012 0.000 2.628 192 F HA 0.522 5.040 4.527 -0.016 0.000 0.309 192 F C -1.876 173.947 175.800 0.038 0.000 1.108 192 F CA -0.479 57.539 58.000 0.029 0.000 0.971 192 F CB 1.660 40.652 39.000 -0.014 0.000 1.279 192 F HN 0.311 nan 8.300 nan 0.000 0.441 193 K N 5.227 125.115 120.400 -0.853 0.000 2.561 193 K HA 0.435 4.746 4.320 -0.015 0.000 0.254 193 K C -1.606 174.627 176.600 -0.612 0.000 0.942 193 K CA -0.780 55.184 56.287 -0.539 0.000 0.818 193 K CB 1.820 34.192 32.500 -0.213 0.000 1.306 193 K HN 0.869 nan 8.250 nan 0.000 0.435 194 R N 1.805 122.103 120.500 -0.337 0.000 2.441 194 R HA 0.315 4.646 4.340 -0.015 0.000 0.284 194 R C -0.087 176.181 176.300 -0.054 0.000 1.070 194 R CA -0.069 55.965 56.100 -0.111 0.000 1.047 194 R CB 1.771 32.095 30.300 0.039 0.000 1.016 194 R HN 0.792 nan 8.270 nan 0.000 0.477 195 T N 0.331 114.880 114.554 -0.010 0.000 2.630 195 T HA 0.225 4.566 4.350 -0.015 0.000 0.300 195 T C -1.645 173.059 174.700 0.006 0.000 1.261 195 T CA -0.750 61.345 62.100 -0.009 0.000 1.060 195 T CB 1.307 70.161 68.868 -0.023 0.000 1.670 195 T HN 0.561 nan 8.240 nan 0.000 0.473 196 N N 0.463 119.162 118.700 -0.003 0.000 2.284 196 N HA 0.746 5.477 4.740 -0.015 0.000 0.300 196 N C -1.612 173.886 175.510 -0.019 0.000 1.047 196 N CA -0.499 52.547 53.050 -0.005 0.000 0.821 196 N CB 1.060 39.544 38.487 -0.005 0.000 1.337 196 N HN 0.630 nan 8.380 nan 0.000 0.482 197 L N 0.656 121.861 121.223 -0.029 0.000 2.376 197 L HA 0.667 4.998 4.340 -0.015 0.000 0.258 197 L C -0.074 176.763 176.870 -0.054 0.000 1.013 197 L CA -0.902 53.907 54.840 -0.052 0.000 0.822 197 L CB 2.348 44.369 42.059 -0.063 0.000 1.388 197 L HN 0.679 nan 8.230 nan 0.000 0.413 198 T N -4.061 110.450 114.554 -0.071 0.000 2.916 198 T HA 0.299 4.640 4.350 -0.015 0.000 0.292 198 T C 0.578 175.236 174.700 -0.071 0.000 1.064 198 T CA -0.531 61.533 62.100 -0.060 0.000 1.011 198 T CB 1.841 70.677 68.868 -0.053 0.000 1.152 198 T HN 0.802 nan 8.240 nan 0.000 0.510 199 E N 1.046 121.215 120.200 -0.052 0.000 2.150 199 E HA -0.069 4.272 4.350 -0.015 0.000 0.193 199 E C 2.166 178.739 176.600 -0.045 0.000 0.985 199 E CA 1.014 57.385 56.400 -0.048 0.000 0.814 199 E CB -0.556 29.128 29.700 -0.027 0.000 0.752 199 E HN 0.700 nan 8.360 nan 0.000 0.466 200 A N 1.288 124.081 122.820 -0.045 0.000 1.940 200 A HA -0.254 4.057 4.320 -0.015 0.000 0.219 200 A C 2.174 179.705 177.584 -0.088 0.000 1.176 200 A CA 1.795 53.802 52.037 -0.050 0.000 0.631 200 A CB -0.463 18.506 19.000 -0.052 0.000 0.814 200 A HN 0.335 nan 8.150 nan 0.000 0.446 201 Q N -0.503 119.227 119.800 -0.117 0.000 2.020 201 Q HA 0.040 4.371 4.340 -0.015 0.000 0.198 201 Q C 2.024 177.891 176.000 -0.222 0.000 0.974 201 Q CA 1.308 57.003 55.803 -0.180 0.000 0.829 201 Q CB -0.272 28.346 28.738 -0.200 0.000 0.894 201 Q HN 0.649 nan 8.270 nan 0.000 0.433 202 L N 0.437 121.542 121.223 -0.196 0.000 2.291 202 L HA -0.098 4.233 4.340 -0.015 0.000 0.214 202 L C 1.535 178.336 176.870 -0.115 0.000 1.120 202 L CA 0.953 55.671 54.840 -0.204 0.000 0.799 202 L CB -0.156 41.800 42.059 -0.172 0.000 0.925 202 L HN 0.100 nan 8.230 nan 0.000 0.446 203 K N 0.674 121.054 120.400 -0.034 0.000 2.397 203 K HA 0.101 4.413 4.320 -0.015 0.000 0.202 203 K C 0.364 177.155 176.600 0.318 0.000 1.022 203 K CA -0.291 56.086 56.287 0.150 0.000 1.141 203 K CB 0.284 32.859 32.500 0.125 0.000 0.857 203 K HN 0.332 nan 8.250 nan 0.000 0.514 204 R N 1.019 121.549 120.500 0.050 0.000 2.641 204 R HA 0.099 4.431 4.340 -0.015 0.000 0.269 204 R C -0.728 175.587 176.300 0.024 0.000 1.074 204 R CA -0.173 55.886 56.100 -0.068 0.000 1.133 204 R CB 0.064 30.240 30.300 -0.206 0.000 1.029 204 R HN -0.048 nan 8.270 nan 0.000 0.488 205 Y N -2.149 118.137 120.300 -0.024 0.000 2.624 205 Y HA 0.517 5.058 4.550 -0.014 0.000 0.334 205 Y C -3.039 172.807 175.900 -0.091 0.000 1.155 205 Y CA -3.361 54.745 58.100 0.009 0.000 1.046 205 Y CB 0.425 38.901 38.460 0.026 0.000 1.316 205 Y HN 0.506 nan 8.280 nan 0.000 0.457 206 P HA 0.207 nan 4.420 nan 0.000 0.271 206 P C 0.182 177.535 177.300 0.087 0.000 1.233 206 P CA -0.380 62.684 63.100 -0.060 0.000 0.764 206 P CB 0.949 32.556 31.700 -0.154 0.000 0.825 207 K N 2.196 122.583 120.400 -0.021 0.000 2.280 207 K HA -0.120 4.191 4.320 -0.015 0.000 0.202 207 K C 0.923 177.576 176.600 0.088 0.000 1.047 207 K CA 1.291 57.613 56.287 0.059 0.000 0.942 207 K CB -0.299 32.181 32.500 -0.033 0.000 0.739 207 K HN 0.615 nan 8.250 nan 0.000 0.457 208 D N -0.257 120.173 120.400 0.052 0.000 2.342 208 D HA 0.054 4.685 4.640 -0.015 0.000 0.221 208 D C 0.167 176.497 176.300 0.050 0.000 1.101 208 D CA -0.222 53.801 54.000 0.038 0.000 0.837 208 D CB -0.187 40.624 40.800 0.018 0.000 0.938 208 D HN -0.089 nan 8.370 nan 0.000 0.508 209 A N 0.540 123.409 122.820 0.081 0.000 2.498 209 A HA 0.138 4.449 4.320 -0.015 0.000 0.239 209 A C 0.278 177.877 177.584 0.025 0.000 1.068 209 A CA -0.219 51.882 52.037 0.107 0.000 0.766 209 A CB 0.177 19.258 19.000 0.135 0.000 1.003 209 A HN 0.318 nan 8.150 nan 0.000 0.497 210 Q N 2.012 121.820 119.800 0.013 0.000 2.296 210 Q HA 0.476 4.807 4.340 -0.015 0.000 0.257 210 Q C -1.048 174.918 176.000 -0.056 0.000 0.942 210 Q CA -0.506 55.280 55.803 -0.029 0.000 0.939 210 Q CB 0.961 29.679 28.738 -0.033 0.000 1.198 210 Q HN 0.559 nan 8.270 nan 0.000 0.429 211 V N 4.655 124.521 119.914 -0.080 0.000 2.530 211 V HA 0.176 4.287 4.120 -0.015 0.000 0.282 211 V C -0.234 175.813 176.094 -0.078 0.000 1.048 211 V CA -0.359 61.878 62.300 -0.105 0.000 0.997 211 V CB 1.431 33.174 31.823 -0.135 0.000 0.987 211 V HN 0.573 nan 8.190 nan 0.000 0.477 212 V N 6.460 126.329 119.914 -0.076 0.000 2.304 212 V HA 0.411 4.522 4.120 -0.015 0.000 0.278 212 V C 0.225 176.292 176.094 -0.046 0.000 1.018 212 V CA -0.617 61.650 62.300 -0.055 0.000 0.814 212 V CB 1.186 32.977 31.823 -0.053 0.000 1.021 212 V HN 0.822 nan 8.190 nan 0.000 0.440 213 R N 4.922 125.400 120.500 -0.037 0.000 2.198 213 R HA 0.464 4.795 4.340 -0.015 0.000 0.339 213 R C 0.081 176.377 176.300 -0.007 0.000 1.020 213 R CA -0.708 55.379 56.100 -0.022 0.000 0.864 213 R CB 0.550 30.835 30.300 -0.025 0.000 1.105 213 R HN 0.566 nan 8.270 nan 0.000 0.463 214 R N 0.000 120.504 120.500 0.007 0.000 2.786 214 R HA 0.000 4.331 4.340 -0.015 0.000 0.208 214 R CA 0.000 56.106 56.100 0.010 0.000 0.921 214 R CB 0.000 30.311 30.300 0.019 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535