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 2wrt_1_H DATA FIRST_RESID 2 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEEYEEH LYGRDDREKW LGDKFNMGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSVAI MRYIADKHGM LGSTPEERAR ISMIEGAAMD DATA SEQUENCE LRMGFVRVCY NPKFEEVKGD YLKELPTTLK MWSNFLGDRH YLTGSSVSHV DATA SEQUENCE DFMVYEALDC IRYLAPQCLE DFPKLKEFKS RIEDLPKIKA YMESEKFIKW DATA SEQUENCE PLNSWIASFG GGDAAPA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.110 63.100 0.017 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 A N 0.786 123.604 122.820 -0.003 0.000 2.454 3 A HA 0.548 4.871 4.320 0.006 0.000 0.260 3 A C -0.038 177.480 177.584 -0.109 0.000 1.106 3 A CA 0.032 51.990 52.037 -0.132 0.000 0.780 3 A CB -0.130 18.820 19.000 -0.083 0.000 1.044 3 A HN 0.424 nan 8.150 nan 0.000 0.498 4 K N 1.717 122.001 120.400 -0.194 0.000 2.221 4 K HA 0.690 5.014 4.320 0.006 0.000 0.258 4 K C -1.221 175.353 176.600 -0.043 0.000 0.944 4 K CA -0.278 55.987 56.287 -0.037 0.000 0.823 4 K CB 1.768 34.293 32.500 0.042 0.000 1.113 4 K HN 0.564 nan 8.250 nan 0.000 0.431 5 L N 0.406 121.636 121.223 0.012 0.000 2.283 5 L HA 0.769 5.112 4.340 0.006 0.000 0.259 5 L C -0.076 176.543 176.870 -0.418 0.000 1.027 5 L CA -0.564 54.200 54.840 -0.125 0.000 0.828 5 L CB 2.395 44.431 42.059 -0.039 0.000 1.380 5 L HN 0.752 nan 8.230 nan 0.000 0.425 6 G N -0.461 107.767 108.800 -0.954 0.000 2.706 6 G HA2 0.646 4.610 3.960 0.006 0.000 0.297 6 G HA3 0.646 4.610 3.960 0.006 0.000 0.297 6 G C -2.442 172.205 174.900 -0.420 0.000 1.403 6 G CA -0.277 44.271 45.100 -0.919 0.000 0.954 6 G HN 0.383 nan 8.290 nan 0.000 0.500 7 Y N -0.567 119.530 120.300 -0.339 0.000 2.765 7 Y HA 0.426 4.980 4.550 0.007 0.000 0.350 7 Y C -1.151 174.640 175.900 -0.182 0.000 1.196 7 Y CA -1.731 56.168 58.100 -0.335 0.000 1.119 7 Y CB 0.682 39.021 38.460 -0.202 0.000 1.368 7 Y HN 0.744 nan 8.280 nan 0.000 0.463 8 W N 3.332 124.223 121.300 -0.681 0.000 2.124 8 W HA 0.245 4.909 4.660 0.006 0.000 0.356 8 W C 0.658 177.116 176.519 -0.102 0.000 1.302 8 W CA -0.107 57.057 57.345 -0.301 0.000 1.293 8 W CB 0.425 29.555 29.460 -0.550 0.000 1.199 8 W HN 0.400 nan 8.180 nan 0.000 0.606 9 K N 3.231 123.870 120.400 0.398 0.000 3.000 9 K HA 0.143 4.466 4.320 0.006 0.000 0.265 9 K C -0.477 176.144 176.600 0.036 0.000 1.260 9 K CA 0.004 56.443 56.287 0.254 0.000 1.209 9 K CB -1.125 31.590 32.500 0.357 0.000 1.484 9 K HN 0.418 nan 8.250 nan 0.000 0.283 10 I N -3.928 116.577 120.570 -0.108 0.000 3.264 10 I HA 0.384 4.558 4.170 0.006 0.000 0.315 10 I C 0.722 176.787 176.117 -0.086 0.000 1.154 10 I CA -1.348 59.770 61.300 -0.304 0.000 0.962 10 I CB 1.653 39.280 38.000 -0.621 0.000 1.265 10 I HN -0.089 nan 8.210 nan 0.000 0.463 11 R N 1.654 122.043 120.500 -0.184 0.000 2.065 11 R HA 0.179 4.522 4.340 0.006 0.000 0.224 11 R C 1.415 177.721 176.300 0.009 0.000 1.161 11 R CA 1.387 57.420 56.100 -0.111 0.000 0.923 11 R CB -0.970 29.216 30.300 -0.190 0.000 0.822 11 R HN 1.048 nan 8.270 nan 0.000 0.437 12 G N 1.099 109.895 108.800 -0.007 0.000 2.627 12 G HA2 -0.349 3.614 3.960 0.006 0.000 0.312 12 G HA3 -0.349 3.614 3.960 0.006 0.000 0.312 12 G C 0.730 175.625 174.900 -0.009 0.000 1.299 12 G CA 0.706 45.853 45.100 0.078 0.000 0.989 12 G HN 0.330 nan 8.290 nan 0.000 0.547 13 L N 0.299 121.480 121.223 -0.070 0.000 2.492 13 L HA 0.173 4.517 4.340 0.006 0.000 0.223 13 L C 2.677 179.331 176.870 -0.360 0.000 1.132 13 L CA 1.462 56.193 54.840 -0.181 0.000 0.850 13 L CB -0.100 41.882 42.059 -0.129 0.000 0.966 13 L HN 0.583 nan 8.230 nan 0.000 0.454 14 Q N -0.482 118.940 119.800 -0.630 0.000 2.302 14 Q HA -0.100 4.243 4.340 0.006 0.000 0.202 14 Q C 2.207 178.055 176.000 -0.253 0.000 0.936 14 Q CA 0.761 56.213 55.803 -0.586 0.000 0.886 14 Q CB 0.156 28.350 28.738 -0.908 0.000 0.986 14 Q HN 0.247 nan 8.270 nan 0.000 0.487 15 Q N 0.369 120.084 119.800 -0.142 0.000 2.062 15 Q HA -0.153 4.191 4.340 0.006 0.000 0.209 15 Q C -0.718 175.269 176.000 -0.022 0.000 0.996 15 Q CA 2.324 58.109 55.803 -0.029 0.000 0.859 15 Q CB -1.584 27.172 28.738 0.030 0.000 0.920 15 Q HN 0.399 nan 8.270 nan 0.000 0.415 16 P HA -0.129 nan 4.420 nan 0.000 0.216 16 P C 1.734 178.989 177.300 -0.076 0.000 1.150 16 P CA 1.383 64.502 63.100 0.032 0.000 0.837 16 P CB -0.258 31.497 31.700 0.092 0.000 0.786 17 V N -0.554 119.286 119.914 -0.123 0.000 2.358 17 V HA -0.205 3.919 4.120 0.006 0.000 0.246 17 V C 2.313 178.232 176.094 -0.292 0.000 1.047 17 V CA 1.734 63.925 62.300 -0.182 0.000 1.035 17 V CB -0.957 30.763 31.823 -0.173 0.000 0.658 17 V HN -0.136 nan 8.190 nan 0.000 0.452 18 R N -0.584 119.752 120.500 -0.274 0.000 2.094 18 R HA -0.122 4.222 4.340 0.006 0.000 0.239 18 R C 2.200 178.227 176.300 -0.455 0.000 1.137 18 R CA 2.351 58.253 56.100 -0.330 0.000 0.943 18 R CB -0.812 29.436 30.300 -0.085 0.000 0.850 18 R HN 0.476 nan 8.270 nan 0.000 0.433 19 L N 0.189 121.175 121.223 -0.395 0.000 2.012 19 L HA -0.179 4.164 4.340 0.006 0.000 0.210 19 L C 2.185 178.486 176.870 -0.948 0.000 1.073 19 L CA 1.474 55.925 54.840 -0.649 0.000 0.748 19 L CB -1.169 40.502 42.059 -0.647 0.000 0.891 19 L HN 0.238 nan 8.230 nan 0.000 0.431 20 L N -0.892 119.857 121.223 -0.790 0.000 2.012 20 L HA -0.219 4.125 4.340 0.006 0.000 0.210 20 L C 2.441 179.145 176.870 -0.277 0.000 1.073 20 L CA 1.686 56.256 54.840 -0.450 0.000 0.748 20 L CB -0.538 41.451 42.059 -0.116 0.000 0.891 20 L HN 0.168 nan 8.230 nan 0.000 0.431 21 L N -0.755 120.268 121.223 -0.333 0.000 2.012 21 L HA -0.201 4.142 4.340 0.006 0.000 0.210 21 L C 2.671 179.426 176.870 -0.192 0.000 1.073 21 L CA 1.254 55.923 54.840 -0.285 0.000 0.748 21 L CB -0.764 40.962 42.059 -0.555 0.000 0.891 21 L HN 0.305 nan 8.230 nan 0.000 0.431 22 E N -0.594 119.438 120.200 -0.279 0.000 2.077 22 E HA -0.265 4.089 4.350 0.006 0.000 0.193 22 E C 2.011 178.528 176.600 -0.138 0.000 0.989 22 E CA 1.415 57.680 56.400 -0.226 0.000 0.800 22 E CB -0.437 28.971 29.700 -0.485 0.000 0.746 22 E HN 0.498 nan 8.360 nan 0.000 0.452 23 Y N 1.262 121.390 120.300 -0.286 0.000 2.165 23 Y HA -0.150 4.402 4.550 0.004 0.000 0.286 23 Y C 2.080 177.911 175.900 -0.115 0.000 1.155 23 Y CA 1.407 59.413 58.100 -0.158 0.000 1.164 23 Y CB -0.261 38.150 38.460 -0.083 0.000 0.978 23 Y HN -0.066 nan 8.280 nan 0.000 0.513 24 L N -0.248 120.864 121.223 -0.186 0.000 2.599 24 L HA 0.145 4.488 4.340 0.006 0.000 0.230 24 L C 1.695 178.453 176.870 -0.187 0.000 1.141 24 L CA 0.641 55.303 54.840 -0.297 0.000 0.877 24 L CB -0.793 41.036 42.059 -0.383 0.000 1.009 24 L HN 0.506 nan 8.230 nan 0.000 0.447 25 G N 0.898 109.619 108.800 -0.132 0.000 2.225 25 G HA2 -0.334 3.630 3.960 0.006 0.000 0.267 25 G HA3 -0.334 3.630 3.960 0.006 0.000 0.267 25 G C 0.129 175.035 174.900 0.011 0.000 1.024 25 G CA 0.294 45.360 45.100 -0.057 0.000 0.784 25 G HN 0.417 nan 8.290 nan 0.000 0.507 26 E N 0.827 121.048 120.200 0.036 0.000 2.338 26 E HA 0.400 4.753 4.350 0.006 0.000 0.272 26 E C 0.624 177.335 176.600 0.186 0.000 1.029 26 E CA -0.325 56.139 56.400 0.107 0.000 0.872 26 E CB 0.418 30.180 29.700 0.104 0.000 1.015 26 E HN 0.330 nan 8.360 nan 0.000 0.417 27 E N 3.082 123.370 120.200 0.146 0.000 2.354 27 E HA 0.188 4.541 4.350 0.006 0.000 0.269 27 E C -0.722 176.009 176.600 0.219 0.000 1.036 27 E CA -0.033 56.436 56.400 0.116 0.000 0.876 27 E CB 0.761 30.485 29.700 0.040 0.000 1.009 27 E HN 0.503 nan 8.360 nan 0.000 0.416 28 Y N -1.721 118.576 120.300 -0.005 0.000 2.677 28 Y HA 0.413 4.966 4.550 0.006 0.000 0.334 28 Y C -1.197 174.694 175.900 -0.015 0.000 1.196 28 Y CA -1.242 56.851 58.100 -0.013 0.000 1.059 28 Y CB 1.094 39.552 38.460 -0.004 0.000 1.315 28 Y HN 0.401 nan 8.280 nan 0.000 0.455 29 E N 1.221 121.442 120.200 0.035 0.000 2.234 29 E HA 0.460 4.814 4.350 0.006 0.000 0.266 29 E C -1.663 174.993 176.600 0.094 0.000 0.877 29 E CA -0.987 55.392 56.400 -0.036 0.000 0.758 29 E CB 3.016 32.695 29.700 -0.035 0.000 1.170 29 E HN 0.748 nan 8.360 nan 0.000 0.415 30 E N 2.511 122.757 120.200 0.078 0.000 2.176 30 E HA 0.158 4.511 4.350 0.006 0.000 0.267 30 E C -1.476 175.137 176.600 0.022 0.000 0.893 30 E CA -0.893 55.562 56.400 0.092 0.000 0.761 30 E CB 1.231 31.024 29.700 0.155 0.000 1.133 30 E HN 0.611 nan 8.360 nan 0.000 0.409 31 H N 4.520 123.537 119.070 -0.088 0.000 2.668 31 H HA 0.296 4.856 4.556 0.006 0.000 0.303 31 H C -0.913 174.249 175.328 -0.276 0.000 1.074 31 H CA -0.239 55.700 56.048 -0.181 0.000 1.406 31 H CB 0.384 30.037 29.762 -0.182 0.000 1.442 31 H HN 0.363 nan 8.280 nan 0.000 0.482 32 L N 6.604 127.519 121.223 -0.512 0.000 2.272 32 L HA 0.228 4.572 4.340 0.006 0.000 0.289 32 L C -0.779 175.891 176.870 -0.334 0.000 1.032 32 L CA -0.756 53.922 54.840 -0.271 0.000 0.810 32 L CB 0.650 42.645 42.059 -0.107 0.000 1.205 32 L HN 0.690 nan 8.230 nan 0.000 0.422 33 Y N 2.112 122.404 120.300 -0.013 0.000 2.452 33 Y HA 0.366 4.920 4.550 0.006 0.000 0.348 33 Y C 1.172 177.281 175.900 0.348 0.000 0.985 33 Y CA -0.229 57.925 58.100 0.090 0.000 1.214 33 Y CB 0.989 39.312 38.460 -0.229 0.000 1.136 33 Y HN 0.656 nan 8.280 nan 0.000 0.523 34 G N 2.483 111.472 108.800 0.315 0.000 2.611 34 G HA2 0.038 4.001 3.960 0.006 0.000 0.273 34 G HA3 0.038 4.001 3.960 0.006 0.000 0.273 34 G C 0.946 175.780 174.900 -0.110 0.000 1.305 34 G CA -0.554 44.646 45.100 0.167 0.000 1.010 34 G HN 0.767 nan 8.290 nan 0.000 0.509 35 R N -0.936 119.129 120.500 -0.724 0.000 2.096 35 R HA -0.068 4.276 4.340 0.006 0.000 0.235 35 R C 0.493 176.518 176.300 -0.458 0.000 1.127 35 R CA 1.497 56.871 56.100 -1.211 0.000 0.968 35 R CB 0.040 29.530 30.300 -1.351 0.000 0.861 35 R HN 0.480 nan 8.270 nan 0.000 0.440 36 D N -0.099 120.168 120.400 -0.222 0.000 2.491 36 D HA 0.044 4.688 4.640 0.006 0.000 0.228 36 D C -0.428 175.903 176.300 0.052 0.000 1.183 36 D CA 0.197 54.148 54.000 -0.081 0.000 0.827 36 D CB 0.830 41.583 40.800 -0.078 0.000 0.989 36 D HN 0.123 nan 8.370 nan 0.000 0.494 37 D N -0.279 120.219 120.400 0.163 0.000 2.469 37 D HA 0.061 4.704 4.640 0.006 0.000 0.215 37 D C 1.803 178.350 176.300 0.413 0.000 1.154 37 D CA -0.172 54.013 54.000 0.308 0.000 0.832 37 D CB 0.494 41.535 40.800 0.403 0.000 1.008 37 D HN 0.008 nan 8.370 nan 0.000 0.506 38 R N 0.758 121.492 120.500 0.390 0.000 2.127 38 R HA -0.103 4.240 4.340 0.006 0.000 0.238 38 R C 1.638 178.120 176.300 0.303 0.000 1.134 38 R CA 1.140 57.518 56.100 0.463 0.000 0.975 38 R CB 0.276 30.762 30.300 0.310 0.000 0.865 38 R HN -0.001 nan 8.270 nan 0.000 0.447 39 E N 0.474 120.793 120.200 0.198 0.000 2.072 39 E HA -0.161 4.192 4.350 0.006 0.000 0.191 39 E C 1.766 178.435 176.600 0.115 0.000 0.985 39 E CA 1.145 57.620 56.400 0.125 0.000 0.801 39 E CB 0.048 29.803 29.700 0.090 0.000 0.750 39 E HN 0.329 nan 8.360 nan 0.000 0.452 40 K N 0.220 120.729 120.400 0.183 0.000 2.074 40 K HA -0.175 4.148 4.320 0.006 0.000 0.209 40 K C 2.026 178.747 176.600 0.201 0.000 1.048 40 K CA 1.503 57.920 56.287 0.218 0.000 0.926 40 K CB -0.340 32.365 32.500 0.343 0.000 0.713 40 K HN 0.336 nan 8.250 nan 0.000 0.444 41 W N 1.848 123.100 121.300 -0.080 0.000 2.379 41 W HA -0.176 4.488 4.660 0.006 0.000 0.307 41 W C 1.341 177.720 176.519 -0.233 0.000 1.200 41 W CA 1.034 58.115 57.345 -0.439 0.000 1.297 41 W CB -0.251 28.598 29.460 -1.019 0.000 1.140 41 W HN -0.002 nan 8.180 nan 0.000 0.507 42 L N 1.355 122.304 121.223 -0.456 0.000 2.127 42 L HA -0.156 4.187 4.340 0.006 0.000 0.211 42 L C 2.849 179.508 176.870 -0.352 0.000 1.089 42 L CA 1.556 56.112 54.840 -0.474 0.000 0.757 42 L CB -1.512 40.471 42.059 -0.127 0.000 0.899 42 L HN 0.102 nan 8.230 nan 0.000 0.434 43 G N -0.231 108.447 108.800 -0.202 0.000 2.421 43 G HA2 -0.242 3.722 3.960 0.006 0.000 0.216 43 G HA3 -0.242 3.722 3.960 0.006 0.000 0.216 43 G C 1.161 175.943 174.900 -0.196 0.000 1.171 43 G CA 0.904 45.928 45.100 -0.127 0.000 0.775 43 G HN 0.307 nan 8.290 nan 0.000 0.543 44 D N 0.156 120.402 120.400 -0.257 0.000 2.183 44 D HA -0.017 4.627 4.640 0.006 0.000 0.203 44 D C 2.171 178.153 176.300 -0.530 0.000 0.969 44 D CA 0.550 54.398 54.000 -0.253 0.000 0.842 44 D CB -0.158 40.644 40.800 0.002 0.000 0.957 44 D HN 0.306 nan 8.370 nan 0.000 0.484 45 K N 0.051 119.795 120.400 -1.093 0.000 2.049 45 K HA -0.201 4.123 4.320 0.006 0.000 0.219 45 K C 1.296 177.329 176.600 -0.945 0.000 1.056 45 K CA 1.502 56.871 56.287 -1.529 0.000 0.946 45 K CB -0.190 31.173 32.500 -1.895 0.000 0.723 45 K HN 0.107 nan 8.250 nan 0.000 0.453 46 F N -0.307 119.430 119.950 -0.355 0.000 2.765 46 F HA 0.145 4.675 4.527 0.006 0.000 0.302 46 F C 0.403 176.103 175.800 -0.167 0.000 1.111 46 F CA 0.108 57.981 58.000 -0.211 0.000 1.359 46 F CB 0.189 39.090 39.000 -0.165 0.000 1.097 46 F HN 0.053 nan 8.300 nan 0.000 0.577 47 N N -0.292 118.359 118.700 -0.082 0.000 2.401 47 N HA 0.251 4.994 4.740 0.006 0.000 0.264 47 N C 0.796 176.246 175.510 -0.101 0.000 1.238 47 N CA 0.100 53.111 53.050 -0.065 0.000 0.889 47 N CB 0.170 38.623 38.487 -0.058 0.000 1.196 47 N HN 0.179 nan 8.380 nan 0.000 0.511 48 M N -0.855 118.665 119.600 -0.134 0.000 2.347 48 M HA 0.250 4.733 4.480 0.006 0.000 0.324 48 M C 0.753 176.986 176.300 -0.112 0.000 1.028 48 M CA -0.040 55.164 55.300 -0.159 0.000 0.988 48 M CB 0.990 33.414 32.600 -0.295 0.000 1.528 48 M HN 0.249 nan 8.290 nan 0.000 0.550 49 G N 1.829 110.589 108.800 -0.067 0.000 2.153 49 G HA2 -0.240 3.724 3.960 0.006 0.000 0.252 49 G HA3 -0.240 3.724 3.960 0.006 0.000 0.252 49 G C -0.097 174.787 174.900 -0.027 0.000 0.994 49 G CA -0.164 44.915 45.100 -0.035 0.000 0.698 49 G HN 0.412 nan 8.290 nan 0.000 0.521 50 L N 0.645 121.844 121.223 -0.040 0.000 2.360 50 L HA 0.256 4.600 4.340 0.006 0.000 0.276 50 L C 1.334 178.218 176.870 0.024 0.000 1.121 50 L CA -0.703 54.130 54.840 -0.010 0.000 0.845 50 L CB 0.596 42.642 42.059 -0.021 0.000 1.143 50 L HN 0.036 nan 8.230 nan 0.000 0.452 51 D N 3.229 123.647 120.400 0.030 0.000 2.117 51 D HA -0.057 4.586 4.640 0.006 0.000 0.197 51 D C 0.550 176.885 176.300 0.058 0.000 0.987 51 D CA 1.672 55.695 54.000 0.038 0.000 0.829 51 D CB 0.250 41.065 40.800 0.026 0.000 0.961 51 D HN 0.349 nan 8.370 nan 0.000 0.460 52 L N 1.446 122.707 121.223 0.063 0.000 2.457 52 L HA 0.308 4.652 4.340 0.006 0.000 0.252 52 L C -2.561 174.363 176.870 0.089 0.000 1.132 52 L CA -1.702 53.186 54.840 0.079 0.000 0.938 52 L CB 2.034 44.135 42.059 0.068 0.000 1.246 52 L HN -0.321 nan 8.230 nan 0.000 0.476 53 P HA 0.113 nan 4.420 nan 0.000 0.264 53 P C -0.528 176.867 177.300 0.158 0.000 1.193 53 P CA 0.361 63.482 63.100 0.035 0.000 0.763 53 P CB 0.577 32.115 31.700 -0.269 0.000 0.810 54 N N 2.018 120.910 118.700 0.319 0.000 3.355 54 N HA 0.391 5.134 4.740 0.006 0.000 0.238 54 N C -2.196 173.430 175.510 0.195 0.000 1.466 54 N CA -0.405 52.829 53.050 0.306 0.000 0.882 54 N CB 0.665 39.258 38.487 0.177 0.000 1.406 54 N HN 0.000 nan 8.380 nan 0.000 0.500 55 L N 2.471 123.684 121.223 -0.017 0.000 2.333 55 L HA 0.660 5.003 4.340 0.006 0.000 0.280 55 L C -2.031 174.921 176.870 0.138 0.000 1.004 55 L CA -1.678 53.053 54.840 -0.182 0.000 0.820 55 L CB 1.413 43.055 42.059 -0.694 0.000 1.247 55 L HN 0.459 nan 8.230 nan 0.000 0.416 56 P HA 0.343 nan 4.420 nan 0.000 0.278 56 P C -1.587 175.738 177.300 0.042 0.000 1.266 56 P CA -0.249 62.856 63.100 0.009 0.000 0.807 56 P CB 1.054 32.647 31.700 -0.178 0.000 1.094 57 Y N -1.379 118.950 120.300 0.048 0.000 2.598 57 Y HA 0.724 5.277 4.550 0.006 0.000 0.340 57 Y C -1.545 174.451 175.900 0.160 0.000 1.038 57 Y CA -1.790 56.373 58.100 0.104 0.000 1.100 57 Y CB 1.309 39.844 38.460 0.124 0.000 1.281 57 Y HN 0.421 nan 8.280 nan 0.000 0.488 58 Y N 2.622 123.093 120.300 0.285 0.000 2.386 58 Y HA 0.748 5.301 4.550 0.006 0.000 0.334 58 Y C -1.938 174.092 175.900 0.217 0.000 1.002 58 Y CA -1.300 56.920 58.100 0.200 0.000 1.068 58 Y CB 1.310 39.831 38.460 0.102 0.000 1.203 58 Y HN 0.722 nan 8.280 nan 0.000 0.443 59 I N 6.933 127.437 120.570 -0.110 0.000 2.478 59 I HA 0.347 4.520 4.170 0.006 0.000 0.287 59 I C -1.525 174.456 176.117 -0.227 0.000 1.042 59 I CA -0.610 60.656 61.300 -0.057 0.000 1.067 59 I CB 1.785 39.800 38.000 0.025 0.000 1.233 59 I HN 0.674 nan 8.210 nan 0.000 0.431 60 D N 2.963 123.313 120.400 -0.082 0.000 2.636 60 D HA 0.253 4.896 4.640 0.006 0.000 0.275 60 D C 0.015 176.346 176.300 0.052 0.000 1.130 60 D CA -0.615 53.376 54.000 -0.016 0.000 1.031 60 D CB 0.872 41.693 40.800 0.034 0.000 1.451 60 D HN 0.226 nan 8.370 nan 0.000 0.505 61 D N -0.702 119.730 120.400 0.054 0.000 2.351 61 D HA -0.078 4.566 4.640 0.006 0.000 0.216 61 D C 1.136 177.473 176.300 0.061 0.000 0.968 61 D CA 0.921 54.949 54.000 0.047 0.000 0.899 61 D CB 0.228 41.051 40.800 0.039 0.000 0.907 61 D HN 0.402 nan 8.370 nan 0.000 0.514 62 K N -1.184 119.276 120.400 0.099 0.000 2.335 62 K HA 0.131 4.454 4.320 0.006 0.000 0.195 62 K C -0.311 176.330 176.600 0.069 0.000 1.058 62 K CA 0.153 56.501 56.287 0.101 0.000 0.988 62 K CB 0.920 33.518 32.500 0.162 0.000 0.880 62 K HN 0.010 nan 8.250 nan 0.000 0.513 63 C N 0.902 120.249 119.300 0.080 0.000 2.931 63 C HA 0.424 4.887 4.460 0.006 0.000 0.370 63 C C -1.947 173.083 174.990 0.067 0.000 1.071 63 C CA -0.998 58.017 59.018 -0.006 0.000 1.266 63 C CB 0.988 28.585 27.740 -0.238 0.000 1.691 63 C HN 0.225 nan 8.230 nan 0.000 0.511 64 K N 4.391 124.807 120.400 0.027 0.000 2.323 64 K HA 0.823 5.147 4.320 0.006 0.000 0.259 64 K C -1.398 175.238 176.600 0.061 0.000 0.947 64 K CA -0.587 55.744 56.287 0.073 0.000 0.819 64 K CB 1.755 34.275 32.500 0.033 0.000 1.109 64 K HN 0.297 nan 8.250 nan 0.000 0.429 65 L N 1.853 123.162 121.223 0.143 0.000 2.422 65 L HA 0.482 4.825 4.340 0.006 0.000 0.264 65 L C -0.102 176.861 176.870 0.155 0.000 0.984 65 L CA -0.341 54.556 54.840 0.095 0.000 0.819 65 L CB 2.082 44.155 42.059 0.024 0.000 1.330 65 L HN 0.859 nan 8.230 nan 0.000 0.410 66 T N -0.560 114.057 114.554 0.105 0.000 2.883 66 T HA 0.782 5.135 4.350 0.006 0.000 0.284 66 T C -1.209 173.529 174.700 0.064 0.000 1.041 66 T CA -0.734 61.438 62.100 0.119 0.000 1.007 66 T CB 1.945 70.894 68.868 0.136 0.000 1.220 66 T HN 0.389 nan 8.240 nan 0.000 0.552 67 Q N 0.325 120.159 119.800 0.057 0.000 2.476 67 Q HA -0.126 4.218 4.340 0.006 0.000 0.256 67 Q C 1.189 177.187 176.000 -0.002 0.000 1.269 67 Q CA 0.682 56.501 55.803 0.028 0.000 0.627 67 Q CB -1.672 27.080 28.738 0.024 0.000 0.751 67 Q HN 1.222 nan 8.270 nan 0.000 0.317 68 S N 0.093 115.779 115.700 -0.024 0.000 2.374 68 S HA -0.219 4.255 4.470 0.006 0.000 0.227 68 S C 1.670 176.243 174.600 -0.045 0.000 1.037 68 S CA 2.006 60.167 58.200 -0.064 0.000 1.024 68 S CB -0.448 62.688 63.200 -0.108 0.000 0.861 68 S HN 0.936 nan 8.310 nan 0.000 0.456 69 V N 0.417 120.322 119.914 -0.014 0.000 2.548 69 V HA 0.234 4.358 4.120 0.006 0.000 0.249 69 V C 2.641 178.711 176.094 -0.040 0.000 1.055 69 V CA 1.225 63.526 62.300 0.001 0.000 1.065 69 V CB -1.501 30.356 31.823 0.057 0.000 0.681 69 V HN 0.560 nan 8.190 nan 0.000 0.462 70 A N 0.954 123.755 122.820 -0.031 0.000 1.902 70 A HA -0.082 4.241 4.320 0.006 0.000 0.217 70 A C 2.178 179.718 177.584 -0.074 0.000 1.181 70 A CA 2.250 54.261 52.037 -0.042 0.000 0.623 70 A CB -0.704 18.279 19.000 -0.029 0.000 0.818 70 A HN 0.613 nan 8.150 nan 0.000 0.443 71 I N -0.920 119.598 120.570 -0.087 0.000 2.179 71 I HA -0.318 3.855 4.170 0.006 0.000 0.242 71 I C 2.787 178.802 176.117 -0.170 0.000 1.088 71 I CA 1.694 62.906 61.300 -0.147 0.000 1.357 71 I CB -0.346 37.595 38.000 -0.097 0.000 1.051 71 I HN 0.336 nan 8.210 nan 0.000 0.409 72 M N -0.137 119.370 119.600 -0.156 0.000 2.080 72 M HA -0.224 4.259 4.480 0.006 0.000 0.260 72 M C 2.519 178.617 176.300 -0.337 0.000 1.068 72 M CA 1.874 57.048 55.300 -0.209 0.000 1.109 72 M CB -0.444 32.066 32.600 -0.149 0.000 1.342 72 M HN 0.115 nan 8.290 nan 0.000 0.405 73 R N -1.025 119.268 120.500 -0.346 0.000 2.096 73 R HA -0.192 4.151 4.340 0.006 0.000 0.235 73 R C 2.165 178.393 176.300 -0.119 0.000 1.127 73 R CA 1.782 57.703 56.100 -0.299 0.000 0.968 73 R CB -0.589 29.616 30.300 -0.159 0.000 0.861 73 R HN 0.467 nan 8.270 nan 0.000 0.440 74 Y N 1.326 121.496 120.300 -0.217 0.000 2.145 74 Y HA -0.217 4.337 4.550 0.007 0.000 0.286 74 Y C 2.099 177.905 175.900 -0.156 0.000 1.145 74 Y CA 1.522 59.506 58.100 -0.194 0.000 1.148 74 Y CB -0.081 38.209 38.460 -0.285 0.000 0.981 74 Y HN -0.091 nan 8.280 nan 0.000 0.507 75 I N 0.476 120.864 120.570 -0.304 0.000 2.208 75 I HA -0.360 3.813 4.170 0.006 0.000 0.245 75 I C 2.680 178.743 176.117 -0.089 0.000 1.097 75 I CA 1.376 62.527 61.300 -0.249 0.000 1.363 75 I CB -0.686 37.217 38.000 -0.161 0.000 1.051 75 I HN 0.350 nan 8.210 nan 0.000 0.413 76 A N -0.116 122.642 122.820 -0.102 0.000 1.930 76 A HA -0.235 4.088 4.320 0.006 0.000 0.217 76 A C 2.074 179.666 177.584 0.014 0.000 1.175 76 A CA 1.824 53.851 52.037 -0.016 0.000 0.627 76 A CB -0.528 18.446 19.000 -0.043 0.000 0.815 76 A HN 0.374 nan 8.150 nan 0.000 0.443 77 D N -0.138 120.231 120.400 -0.051 0.000 2.117 77 D HA -0.119 4.524 4.640 0.006 0.000 0.197 77 D C 1.825 178.088 176.300 -0.061 0.000 0.987 77 D CA 1.207 55.187 54.000 -0.033 0.000 0.829 77 D CB -0.126 40.664 40.800 -0.016 0.000 0.961 77 D HN 0.435 nan 8.370 nan 0.000 0.460 78 K N -0.755 119.554 120.400 -0.152 0.000 2.209 78 K HA -0.085 4.238 4.320 0.006 0.000 0.204 78 K C 1.538 178.004 176.600 -0.223 0.000 1.048 78 K CA 0.805 56.963 56.287 -0.216 0.000 0.940 78 K CB 0.023 32.317 32.500 -0.343 0.000 0.729 78 K HN 0.383 nan 8.250 nan 0.000 0.451 79 H N -1.081 117.942 119.070 -0.079 0.000 2.520 79 H HA 0.131 4.690 4.556 0.004 0.000 0.284 79 H C 0.676 175.998 175.328 -0.010 0.000 1.037 79 H CA 0.503 56.531 56.048 -0.034 0.000 1.168 79 H CB 0.828 30.580 29.762 -0.016 0.000 1.497 79 H HN 0.366 nan 8.280 nan 0.000 0.547 80 G N 1.853 110.692 108.800 0.065 0.000 2.221 80 G HA2 -0.308 3.655 3.960 0.006 0.000 0.265 80 G HA3 -0.308 3.655 3.960 0.006 0.000 0.265 80 G C 0.781 175.723 174.900 0.070 0.000 1.041 80 G CA 0.496 45.627 45.100 0.051 0.000 0.807 80 G HN 0.389 nan 8.290 nan 0.000 0.502 81 M N -0.765 118.887 119.600 0.086 0.000 2.383 81 M HA 0.400 4.884 4.480 0.006 0.000 0.247 81 M C 1.973 178.334 176.300 0.102 0.000 1.117 81 M CA 0.245 55.602 55.300 0.096 0.000 0.995 81 M CB 0.301 32.970 32.600 0.116 0.000 1.480 81 M HN 0.271 nan 8.290 nan 0.000 0.485 82 L N -0.159 121.116 121.223 0.086 0.000 2.554 82 L HA 0.379 4.722 4.340 0.006 0.000 0.225 82 L C 0.615 177.534 176.870 0.081 0.000 1.104 82 L CA -0.138 54.760 54.840 0.098 0.000 0.866 82 L CB 0.238 42.342 42.059 0.075 0.000 1.047 82 L HN 0.434 nan 8.230 nan 0.000 0.468 83 G N -1.081 107.757 108.800 0.063 0.000 2.627 83 G HA2 -0.119 3.844 3.960 0.006 0.000 0.680 83 G HA3 -0.119 3.844 3.960 0.006 0.000 0.680 83 G C -0.003 174.922 174.900 0.041 0.000 1.341 83 G CA -0.326 44.805 45.100 0.052 0.000 0.835 83 G HN -0.107 nan 8.290 nan 0.000 0.643 84 S N -0.669 115.052 115.700 0.035 0.000 2.503 84 S HA 0.336 4.809 4.470 0.006 0.000 0.215 84 S C 1.323 175.938 174.600 0.025 0.000 1.003 84 S CA 1.330 59.548 58.200 0.029 0.000 0.910 84 S CB 0.325 63.541 63.200 0.026 0.000 0.790 84 S HN 1.697 nan 8.310 nan 0.000 0.514 85 T N -1.254 113.316 114.554 0.027 0.000 2.916 85 T HA 0.472 4.826 4.350 0.006 0.000 0.292 85 T C -2.721 171.994 174.700 0.025 0.000 1.064 85 T CA -2.025 60.089 62.100 0.023 0.000 1.011 85 T CB 1.695 70.576 68.868 0.021 0.000 1.152 85 T HN -0.307 nan 8.240 nan 0.000 0.510 86 P HA -0.131 nan 4.420 nan 0.000 0.215 86 P C 1.531 178.845 177.300 0.023 0.000 1.153 86 P CA 1.142 64.255 63.100 0.021 0.000 0.853 86 P CB 0.112 31.823 31.700 0.017 0.000 0.788 87 E N 0.144 120.356 120.200 0.021 0.000 2.152 87 E HA -0.168 4.185 4.350 0.006 0.000 0.192 87 E C 1.851 178.469 176.600 0.029 0.000 0.983 87 E CA 1.079 57.493 56.400 0.022 0.000 0.818 87 E CB -0.993 28.718 29.700 0.018 0.000 0.758 87 E HN 0.375 nan 8.360 nan 0.000 0.467 88 E N 0.982 121.201 120.200 0.032 0.000 2.051 88 E HA -0.101 4.253 4.350 0.006 0.000 0.192 88 E C 2.312 178.941 176.600 0.048 0.000 0.991 88 E CA 0.828 57.252 56.400 0.041 0.000 0.799 88 E CB 0.010 29.733 29.700 0.039 0.000 0.748 88 E HN 0.192 nan 8.360 nan 0.000 0.449 89 R N 0.113 120.640 120.500 0.045 0.000 2.081 89 R HA -0.092 4.251 4.340 0.006 0.000 0.235 89 R C 2.344 178.674 176.300 0.049 0.000 1.131 89 R CA 1.057 57.188 56.100 0.051 0.000 0.960 89 R CB -0.259 30.068 30.300 0.045 0.000 0.856 89 R HN 0.095 nan 8.270 nan 0.000 0.436 90 A N 1.046 123.888 122.820 0.037 0.000 1.933 90 A HA -0.176 4.147 4.320 0.006 0.000 0.218 90 A C 2.127 179.727 177.584 0.026 0.000 1.175 90 A CA 1.182 53.235 52.037 0.028 0.000 0.628 90 A CB -0.412 18.599 19.000 0.019 0.000 0.814 90 A HN 0.203 nan 8.150 nan 0.000 0.444 91 R N -0.417 120.104 120.500 0.035 0.000 2.070 91 R HA -0.080 4.263 4.340 0.006 0.000 0.233 91 R C 1.966 178.293 176.300 0.045 0.000 1.137 91 R CA 1.831 57.955 56.100 0.041 0.000 0.945 91 R CB -0.384 29.956 30.300 0.066 0.000 0.845 91 R HN 0.570 nan 8.270 nan 0.000 0.430 92 I N 0.141 120.747 120.570 0.061 0.000 2.286 92 I HA -0.255 3.918 4.170 0.006 0.000 0.248 92 I C 2.204 178.356 176.117 0.058 0.000 1.115 92 I CA 1.111 62.449 61.300 0.063 0.000 1.392 92 I CB -0.157 37.893 38.000 0.084 0.000 1.065 92 I HN 0.162 nan 8.210 nan 0.000 0.418 93 S N 0.475 116.212 115.700 0.062 0.000 2.382 93 S HA -0.216 4.257 4.470 0.006 0.000 0.228 93 S C 1.974 176.590 174.600 0.027 0.000 1.027 93 S CA 1.540 59.775 58.200 0.059 0.000 0.991 93 S CB -0.275 62.955 63.200 0.049 0.000 0.823 93 S HN 0.448 nan 8.310 nan 0.000 0.469 94 M N 1.101 120.699 119.600 -0.005 0.000 2.099 94 M HA -0.078 4.406 4.480 0.006 0.000 0.262 94 M C 1.801 178.052 176.300 -0.081 0.000 1.067 94 M CA 1.652 56.919 55.300 -0.055 0.000 1.124 94 M CB -0.335 32.211 32.600 -0.091 0.000 1.353 94 M HN 0.238 nan 8.290 nan 0.000 0.410 95 I N 0.414 120.937 120.570 -0.077 0.000 2.163 95 I HA -0.321 3.852 4.170 0.006 0.000 0.243 95 I C 2.510 178.685 176.117 0.097 0.000 1.085 95 I CA 1.911 63.191 61.300 -0.034 0.000 1.347 95 I CB -0.832 37.198 38.000 0.050 0.000 1.044 95 I HN 0.494 nan 8.210 nan 0.000 0.408 96 E N 1.270 121.502 120.200 0.053 0.000 2.070 96 E HA -0.246 4.108 4.350 0.006 0.000 0.197 96 E C 2.293 178.946 176.600 0.088 0.000 1.004 96 E CA 1.701 58.144 56.400 0.070 0.000 0.805 96 E CB -0.306 29.457 29.700 0.105 0.000 0.744 96 E HN 0.532 nan 8.360 nan 0.000 0.451 97 G N 0.354 109.192 108.800 0.063 0.000 2.408 97 G HA2 -0.210 3.754 3.960 0.006 0.000 0.217 97 G HA3 -0.210 3.754 3.960 0.006 0.000 0.217 97 G C 1.642 176.586 174.900 0.073 0.000 1.150 97 G CA 0.890 46.023 45.100 0.054 0.000 0.776 97 G HN 0.428 nan 8.290 nan 0.000 0.542 98 A N 1.004 123.871 122.820 0.078 0.000 1.969 98 A HA 0.374 4.697 4.320 0.006 0.000 0.218 98 A C 2.751 180.569 177.584 0.390 0.000 1.169 98 A CA 1.953 54.072 52.037 0.136 0.000 0.635 98 A CB -0.574 18.377 19.000 -0.081 0.000 0.810 98 A HN 0.680 nan 8.150 nan 0.000 0.445 99 A N -1.005 122.033 122.820 0.363 0.000 1.930 99 A HA -0.067 4.256 4.320 0.006 0.000 0.217 99 A C 2.120 179.764 177.584 0.099 0.000 1.175 99 A CA 2.090 54.228 52.037 0.169 0.000 0.627 99 A CB -0.453 18.572 19.000 0.042 0.000 0.815 99 A HN 0.497 nan 8.150 nan 0.000 0.443 100 M N 0.418 120.081 119.600 0.104 0.000 2.117 100 M HA -0.125 4.359 4.480 0.006 0.000 0.262 100 M C 1.154 177.512 176.300 0.095 0.000 1.065 100 M CA 1.963 57.312 55.300 0.081 0.000 1.114 100 M CB -0.721 31.920 32.600 0.069 0.000 1.361 100 M HN 0.372 nan 8.290 nan 0.000 0.408 101 D N -0.089 120.380 120.400 0.114 0.000 2.133 101 D HA -0.184 4.460 4.640 0.006 0.000 0.195 101 D C 2.001 178.395 176.300 0.157 0.000 0.997 101 D CA 1.370 55.443 54.000 0.123 0.000 0.840 101 D CB -0.611 40.256 40.800 0.112 0.000 0.947 101 D HN 0.348 nan 8.370 nan 0.000 0.452 102 L N 0.677 122.009 121.223 0.182 0.000 2.046 102 L HA -0.145 4.198 4.340 0.006 0.000 0.208 102 L C 2.251 179.206 176.870 0.142 0.000 1.077 102 L CA 1.632 56.567 54.840 0.158 0.000 0.747 102 L CB -0.383 41.706 42.059 0.050 0.000 0.896 102 L HN -0.165 nan 8.230 nan 0.000 0.432 103 R N -1.090 119.471 120.500 0.102 0.000 2.066 103 R HA -0.083 4.260 4.340 0.006 0.000 0.232 103 R C 2.026 178.437 176.300 0.186 0.000 1.131 103 R CA 1.714 57.887 56.100 0.122 0.000 0.955 103 R CB -0.393 29.948 30.300 0.069 0.000 0.851 103 R HN 0.261 nan 8.270 nan 0.000 0.432 104 M N -0.549 119.134 119.600 0.139 0.000 2.319 104 M HA 0.108 4.592 4.480 0.006 0.000 0.265 104 M C 2.058 178.441 176.300 0.139 0.000 1.068 104 M CA 1.476 56.843 55.300 0.111 0.000 1.118 104 M CB -1.236 31.406 32.600 0.070 0.000 1.395 104 M HN 0.368 nan 8.290 nan 0.000 0.435 105 G N -0.949 107.976 108.800 0.209 0.000 2.432 105 G HA2 -0.243 3.720 3.960 0.006 0.000 0.219 105 G HA3 -0.243 3.720 3.960 0.006 0.000 0.219 105 G C 1.443 176.512 174.900 0.282 0.000 1.135 105 G CA 0.272 45.546 45.100 0.289 0.000 0.767 105 G HN 0.398 nan 8.290 nan 0.000 0.550 106 F N 0.898 120.918 119.950 0.117 0.000 2.234 106 F HA 0.082 4.613 4.527 0.006 0.000 0.296 106 F C 2.590 178.367 175.800 -0.038 0.000 1.089 106 F CA 0.600 58.574 58.000 -0.044 0.000 1.343 106 F CB -0.148 38.895 39.000 0.072 0.000 1.040 106 F HN -0.011 nan 8.300 nan 0.000 0.498 107 V N 1.231 121.179 119.914 0.057 0.000 2.233 107 V HA -0.324 3.799 4.120 0.006 0.000 0.247 107 V C 2.748 178.856 176.094 0.022 0.000 1.050 107 V CA 2.299 64.620 62.300 0.035 0.000 1.010 107 V CB -0.707 31.122 31.823 0.010 0.000 0.637 107 V HN 0.273 nan 8.190 nan 0.000 0.444 108 R N -0.311 120.187 120.500 -0.004 0.000 2.094 108 R HA -0.184 4.159 4.340 0.006 0.000 0.239 108 R C 2.382 178.666 176.300 -0.027 0.000 1.137 108 R CA 2.150 58.254 56.100 0.006 0.000 0.943 108 R CB -0.858 29.464 30.300 0.036 0.000 0.850 108 R HN 0.430 nan 8.270 nan 0.000 0.433 109 V N 0.438 120.253 119.914 -0.165 0.000 2.287 109 V HA -0.282 3.841 4.120 0.006 0.000 0.248 109 V C 2.247 178.265 176.094 -0.126 0.000 1.053 109 V CA 2.216 64.389 62.300 -0.211 0.000 1.027 109 V CB -0.362 31.083 31.823 -0.630 0.000 0.646 109 V HN 0.537 nan 8.190 nan 0.000 0.447 110 C N -0.701 118.390 119.300 -0.349 0.000 2.456 110 C HA 0.013 4.476 4.460 0.006 0.000 0.279 110 C C 2.169 176.921 174.990 -0.397 0.000 1.427 110 C CA 0.421 59.143 59.018 -0.493 0.000 1.778 110 C CB -1.583 25.760 27.740 -0.662 0.000 1.842 110 C HN 0.719 nan 8.230 nan 0.000 0.531 111 Y N 0.140 120.314 120.300 -0.211 0.000 2.458 111 Y HA 0.182 4.736 4.550 0.006 0.000 0.256 111 Y C 0.935 176.797 175.900 -0.064 0.000 1.159 111 Y CA -0.195 57.824 58.100 -0.136 0.000 1.261 111 Y CB -0.236 38.153 38.460 -0.118 0.000 1.119 111 Y HN 0.251 nan 8.280 nan 0.000 0.524 112 N N 2.319 121.073 118.700 0.091 0.000 2.475 112 N HA 0.019 4.763 4.740 0.006 0.000 0.267 112 N C -1.655 173.913 175.510 0.096 0.000 1.169 112 N CA -1.219 51.887 53.050 0.093 0.000 0.947 112 N CB 0.876 39.421 38.487 0.095 0.000 1.061 112 N HN -0.082 nan 8.380 nan 0.000 0.466 113 P HA -0.117 nan 4.420 nan 0.000 0.223 113 P C -0.554 176.795 177.300 0.081 0.000 1.151 113 P CA 1.204 64.343 63.100 0.064 0.000 0.787 113 P CB 0.258 31.986 31.700 0.047 0.000 0.788 114 K N -0.303 120.146 120.400 0.081 0.000 3.000 114 K HA 0.134 4.458 4.320 0.006 0.000 0.239 114 K C 0.738 177.387 176.600 0.081 0.000 1.269 114 K CA -0.658 55.669 56.287 0.066 0.000 1.220 114 K CB -0.631 31.890 32.500 0.035 0.000 1.645 114 K HN 0.079 nan 8.250 nan 0.000 0.423 115 F N 2.070 122.009 119.950 -0.019 0.000 2.102 115 F HA -0.158 4.373 4.527 0.006 0.000 0.298 115 F C 1.720 177.501 175.800 -0.032 0.000 1.105 115 F CA 1.624 59.602 58.000 -0.037 0.000 1.239 115 F CB 0.231 39.206 39.000 -0.042 0.000 0.991 115 F HN 0.200 nan 8.300 nan 0.000 0.474 116 E N 0.066 120.073 120.200 -0.323 0.000 2.515 116 E HA -0.116 4.238 4.350 0.006 0.000 0.201 116 E C 1.350 177.781 176.600 -0.281 0.000 1.071 116 E CA 0.898 57.046 56.400 -0.419 0.000 0.880 116 E CB -0.141 29.482 29.700 -0.129 0.000 0.828 116 E HN 0.664 nan 8.360 nan 0.000 0.540 117 E N -2.051 118.023 120.200 -0.210 0.000 2.441 117 E HA 0.011 4.364 4.350 0.006 0.000 0.212 117 E C 1.399 177.939 176.600 -0.100 0.000 0.840 117 E CA 0.610 56.940 56.400 -0.117 0.000 1.143 117 E CB 0.866 30.533 29.700 -0.056 0.000 1.153 117 E HN 0.220 nan 8.360 nan 0.000 0.539 118 V N -0.259 119.590 119.914 -0.108 0.000 3.644 118 V HA 0.075 4.199 4.120 0.006 0.000 0.267 118 V C 2.007 178.068 176.094 -0.055 0.000 1.277 118 V CA 0.567 62.837 62.300 -0.049 0.000 1.096 118 V CB -0.237 31.588 31.823 0.003 0.000 0.828 118 V HN 0.126 nan 8.190 nan 0.000 0.446 119 K N 2.257 122.540 120.400 -0.196 0.000 2.152 119 K HA -0.061 4.263 4.320 0.006 0.000 0.206 119 K C 2.082 178.666 176.600 -0.026 0.000 1.048 119 K CA 2.100 58.281 56.287 -0.178 0.000 0.933 119 K CB -1.070 31.106 32.500 -0.540 0.000 0.721 119 K HN 0.424 nan 8.250 nan 0.000 0.447 120 G N 1.561 110.322 108.800 -0.064 0.000 2.442 120 G HA2 -0.247 3.717 3.960 0.006 0.000 0.219 120 G HA3 -0.247 3.717 3.960 0.006 0.000 0.219 120 G C 1.040 175.954 174.900 0.023 0.000 1.141 120 G CA 1.111 46.199 45.100 -0.020 0.000 0.763 120 G HN 0.354 nan 8.290 nan 0.000 0.554 121 D N -1.123 119.301 120.400 0.039 0.000 2.277 121 D HA -0.035 4.609 4.640 0.006 0.000 0.208 121 D C 1.765 178.120 176.300 0.091 0.000 0.962 121 D CA 0.336 54.368 54.000 0.053 0.000 0.865 121 D CB -0.046 40.783 40.800 0.049 0.000 0.939 121 D HN 0.447 nan 8.370 nan 0.000 0.510 122 Y N 0.859 121.164 120.300 0.008 0.000 2.286 122 Y HA -0.086 4.467 4.550 0.006 0.000 0.293 122 Y C 1.841 177.768 175.900 0.045 0.000 1.124 122 Y CA 0.781 58.904 58.100 0.037 0.000 1.178 122 Y CB -0.018 38.473 38.460 0.053 0.000 1.010 122 Y HN -0.181 nan 8.280 nan 0.000 0.536 123 L N 0.777 122.049 121.223 0.082 0.000 2.217 123 L HA -0.083 4.260 4.340 0.006 0.000 0.211 123 L C 2.280 179.132 176.870 -0.030 0.000 1.107 123 L CA 1.462 56.310 54.840 0.013 0.000 0.783 123 L CB -0.838 41.263 42.059 0.069 0.000 0.919 123 L HN 0.143 nan 8.230 nan 0.000 0.442 124 K N -0.772 119.617 120.400 -0.019 0.000 2.228 124 K HA -0.159 4.164 4.320 0.006 0.000 0.202 124 K C 1.926 178.507 176.600 -0.031 0.000 1.051 124 K CA 0.777 57.056 56.287 -0.013 0.000 0.960 124 K CB 0.357 32.856 32.500 -0.001 0.000 0.743 124 K HN 0.081 nan 8.250 nan 0.000 0.458 125 E N 0.339 120.494 120.200 -0.075 0.000 2.166 125 E HA -0.056 4.297 4.350 0.006 0.000 0.192 125 E C 1.620 178.150 176.600 -0.117 0.000 0.967 125 E CA 0.175 56.524 56.400 -0.084 0.000 0.840 125 E CB -0.129 29.518 29.700 -0.088 0.000 0.795 125 E HN 0.109 nan 8.360 nan 0.000 0.470 126 L N 1.418 122.513 121.223 -0.213 0.000 2.040 126 L HA -0.218 4.126 4.340 0.006 0.000 0.228 126 L C -1.029 175.790 176.870 -0.085 0.000 1.092 126 L CA 2.510 57.226 54.840 -0.206 0.000 0.805 126 L CB -1.534 40.389 42.059 -0.226 0.000 0.905 126 L HN 0.161 nan 8.230 nan 0.000 0.443 127 P HA -0.164 nan 4.420 nan 0.000 0.217 127 P C 1.604 178.946 177.300 0.071 0.000 1.151 127 P CA 2.420 65.598 63.100 0.130 0.000 0.849 127 P CB -0.318 31.489 31.700 0.179 0.000 0.787 128 T N -1.794 112.774 114.554 0.022 0.000 2.777 128 T HA -0.107 4.247 4.350 0.006 0.000 0.266 128 T C 1.740 176.416 174.700 -0.040 0.000 1.040 128 T CA 1.954 64.058 62.100 0.006 0.000 1.141 128 T CB -1.358 67.506 68.868 -0.007 0.000 0.868 128 T HN 0.183 nan 8.240 nan 0.000 0.444 129 T N 2.730 117.253 114.554 -0.053 0.000 2.708 129 T HA 0.066 4.420 4.350 0.006 0.000 0.266 129 T C 2.037 176.732 174.700 -0.009 0.000 1.037 129 T CA 0.852 62.937 62.100 -0.025 0.000 1.146 129 T CB -0.546 68.330 68.868 0.013 0.000 0.865 129 T HN 0.229 nan 8.240 nan 0.000 0.435 130 L N 0.726 121.855 121.223 -0.157 0.000 2.042 130 L HA -0.119 4.225 4.340 0.006 0.000 0.210 130 L C 2.781 179.279 176.870 -0.619 0.000 1.076 130 L CA 1.385 55.964 54.840 -0.436 0.000 0.749 130 L CB -0.515 41.071 42.059 -0.788 0.000 0.893 130 L HN 0.209 nan 8.230 nan 0.000 0.432 131 K N 0.189 120.309 120.400 -0.468 0.000 2.147 131 K HA -0.214 4.109 4.320 0.006 0.000 0.205 131 K C 2.210 178.789 176.600 -0.036 0.000 1.049 131 K CA 1.319 57.558 56.287 -0.080 0.000 0.936 131 K CB -0.020 32.598 32.500 0.198 0.000 0.722 131 K HN 0.235 nan 8.250 nan 0.000 0.446 132 M N -0.627 118.920 119.600 -0.090 0.000 2.099 132 M HA -0.176 4.307 4.480 0.006 0.000 0.262 132 M C 1.493 177.697 176.300 -0.159 0.000 1.067 132 M CA 1.730 56.940 55.300 -0.150 0.000 1.124 132 M CB -0.237 32.206 32.600 -0.262 0.000 1.353 132 M HN 0.215 nan 8.290 nan 0.000 0.410 133 W N -0.153 121.079 121.300 -0.114 0.000 2.381 133 W HA -0.157 4.506 4.660 0.004 0.000 0.301 133 W C 2.990 179.475 176.519 -0.057 0.000 1.205 133 W CA 1.449 58.743 57.345 -0.085 0.000 1.285 133 W CB -0.704 28.658 29.460 -0.164 0.000 1.133 133 W HN 0.280 nan 8.180 nan 0.000 0.521 134 S N 0.472 116.237 115.700 0.108 0.000 2.359 134 S HA -0.227 4.247 4.470 0.006 0.000 0.224 134 S C 1.771 176.428 174.600 0.094 0.000 1.035 134 S CA 1.910 60.167 58.200 0.095 0.000 1.018 134 S CB -0.549 62.745 63.200 0.156 0.000 0.876 134 S HN 0.206 nan 8.310 nan 0.000 0.448 135 N N 0.572 119.323 118.700 0.084 0.000 2.166 135 N HA -0.076 4.668 4.740 0.006 0.000 0.186 135 N C 1.389 176.931 175.510 0.054 0.000 1.019 135 N CA 1.261 54.347 53.050 0.059 0.000 0.856 135 N CB -0.740 37.774 38.487 0.045 0.000 0.993 135 N HN 0.551 nan 8.380 nan 0.000 0.426 136 F N 1.451 121.356 119.950 -0.075 0.000 2.186 136 F HA 0.024 4.555 4.527 0.007 0.000 0.299 136 F C 2.095 177.871 175.800 -0.040 0.000 1.090 136 F CA 0.717 58.663 58.000 -0.091 0.000 1.307 136 F CB -0.265 38.623 39.000 -0.187 0.000 1.019 136 F HN -0.020 nan 8.300 nan 0.000 0.489 137 L N -0.311 120.841 121.223 -0.118 0.000 2.056 137 L HA 0.046 4.390 4.340 0.006 0.000 0.207 137 L C 1.970 178.722 176.870 -0.196 0.000 1.078 137 L CA 1.419 56.135 54.840 -0.206 0.000 0.749 137 L CB -1.289 40.715 42.059 -0.091 0.000 0.901 137 L HN 0.490 nan 8.230 nan 0.000 0.433 138 G N 0.131 108.866 108.800 -0.108 0.000 2.622 138 G HA2 -0.399 3.564 3.960 0.006 0.000 0.307 138 G HA3 -0.399 3.564 3.960 0.006 0.000 0.307 138 G C 0.397 175.265 174.900 -0.053 0.000 1.226 138 G CA 0.510 45.564 45.100 -0.076 0.000 0.997 138 G HN 0.417 nan 8.290 nan 0.000 0.551 139 D N 1.282 121.642 120.400 -0.067 0.000 2.369 139 D HA 0.169 4.813 4.640 0.006 0.000 0.211 139 D C 1.495 177.749 176.300 -0.076 0.000 1.077 139 D CA 0.000 53.971 54.000 -0.049 0.000 0.842 139 D CB 0.206 40.976 40.800 -0.050 0.000 0.947 139 D HN 0.296 nan 8.370 nan 0.000 0.509 140 R N 0.005 120.441 120.500 -0.107 0.000 2.698 140 R HA 0.067 4.411 4.340 0.006 0.000 0.266 140 R C 1.332 177.599 176.300 -0.055 0.000 1.026 140 R CA 0.359 56.381 56.100 -0.129 0.000 1.102 140 R CB 0.334 30.560 30.300 -0.124 0.000 0.978 140 R HN 0.259 nan 8.270 nan 0.000 0.436 141 H N 0.359 119.325 119.070 -0.173 0.000 2.395 141 H HA -0.041 4.519 4.556 0.006 0.000 0.299 141 H C -0.124 174.874 175.328 -0.549 0.000 1.070 141 H CA 0.750 56.548 56.048 -0.417 0.000 1.356 141 H CB 0.259 29.661 29.762 -0.600 0.000 1.401 141 H HN 0.426 nan 8.280 nan 0.000 0.524 142 Y N -1.725 118.699 120.300 0.206 0.000 2.634 142 Y HA 0.090 4.642 4.550 0.004 0.000 0.340 142 Y C 0.307 176.253 175.900 0.077 0.000 1.058 142 Y CA -1.170 57.055 58.100 0.209 0.000 1.081 142 Y CB 0.989 39.509 38.460 0.100 0.000 1.295 142 Y HN -0.217 nan 8.280 nan 0.000 0.487 143 L N 0.592 121.976 121.223 0.268 0.000 2.127 143 L HA -0.117 4.227 4.340 0.006 0.000 0.211 143 L C 1.911 178.847 176.870 0.110 0.000 1.089 143 L CA 2.348 57.282 54.840 0.157 0.000 0.757 143 L CB -1.393 40.822 42.059 0.261 0.000 0.899 143 L HN 0.912 nan 8.230 nan 0.000 0.434 144 T N -4.550 110.073 114.554 0.115 0.000 3.085 144 T HA 0.586 4.939 4.350 0.006 0.000 0.264 144 T C 0.783 175.515 174.700 0.052 0.000 1.019 144 T CA 0.302 62.449 62.100 0.079 0.000 0.910 144 T CB 0.749 69.658 68.868 0.070 0.000 1.059 144 T HN 0.403 nan 8.240 nan 0.000 0.542 145 G N 1.659 110.499 108.800 0.068 0.000 2.286 145 G HA2 0.085 4.048 3.960 0.006 0.000 0.118 145 G HA3 0.085 4.048 3.960 0.006 0.000 0.118 145 G C 0.613 175.593 174.900 0.134 0.000 1.267 145 G CA 0.268 45.401 45.100 0.054 0.000 1.171 145 G HN 0.765 nan 8.290 nan 0.000 0.465 146 S N -0.575 115.206 115.700 0.135 0.000 2.511 146 S HA 0.504 4.977 4.470 0.006 0.000 0.214 146 S C 0.873 175.681 174.600 0.347 0.000 0.997 146 S CA 1.168 59.501 58.200 0.221 0.000 0.908 146 S CB 0.350 63.607 63.200 0.095 0.000 0.803 146 S HN 0.916 nan 8.310 nan 0.000 0.504 147 S N 1.736 117.546 115.700 0.183 0.000 2.617 147 S HA 0.593 5.066 4.470 0.006 0.000 0.283 147 S C -0.093 174.342 174.600 -0.273 0.000 1.189 147 S CA -0.701 57.507 58.200 0.014 0.000 1.036 147 S CB 1.671 64.884 63.200 0.022 0.000 1.014 147 S HN 0.252 nan 8.310 nan 0.000 0.522 148 V N 2.475 122.024 119.914 -0.609 0.000 2.715 148 V HA 0.414 4.538 4.120 0.006 0.000 0.299 148 V C 0.537 176.342 176.094 -0.482 0.000 1.054 148 V CA -0.037 61.703 62.300 -0.933 0.000 1.077 148 V CB 1.309 32.380 31.823 -1.254 0.000 0.972 148 V HN 0.863 nan 8.190 nan 0.000 0.484 149 S N 1.553 116.980 115.700 -0.456 0.000 2.599 149 S HA 0.368 4.841 4.470 0.006 0.000 0.294 149 S C 1.057 175.508 174.600 -0.248 0.000 1.094 149 S CA -0.538 57.529 58.200 -0.222 0.000 0.931 149 S CB 1.267 64.381 63.200 -0.144 0.000 1.093 149 S HN 0.975 nan 8.310 nan 0.000 0.488 150 H N 2.401 121.452 119.070 -0.031 0.000 2.422 150 H HA -0.038 4.521 4.556 0.005 0.000 0.298 150 H C 1.737 177.106 175.328 0.069 0.000 1.098 150 H CA 1.902 58.013 56.048 0.106 0.000 1.315 150 H CB -0.758 29.059 29.762 0.092 0.000 1.382 150 H HN 0.327 nan 8.280 nan 0.000 0.523 151 V N 2.310 121.868 119.914 -0.593 0.000 2.469 151 V HA -0.235 3.888 4.120 0.006 0.000 0.251 151 V C 2.081 178.107 176.094 -0.113 0.000 1.064 151 V CA 2.153 64.245 62.300 -0.348 0.000 1.066 151 V CB -0.372 31.255 31.823 -0.326 0.000 0.667 151 V HN 0.457 nan 8.190 nan 0.000 0.461 152 D N -0.522 119.781 120.400 -0.161 0.000 2.144 152 D HA -0.136 4.507 4.640 0.006 0.000 0.200 152 D C 2.000 178.272 176.300 -0.047 0.000 0.978 152 D CA 1.250 55.229 54.000 -0.035 0.000 0.833 152 D CB -0.117 40.538 40.800 -0.242 0.000 0.961 152 D HN 0.463 nan 8.370 nan 0.000 0.470 153 F N 0.874 120.843 119.950 0.031 0.000 2.259 153 F HA 0.004 4.535 4.527 0.006 0.000 0.298 153 F C 2.540 178.407 175.800 0.112 0.000 1.088 153 F CA 0.553 58.588 58.000 0.059 0.000 1.358 153 F CB -0.622 38.371 39.000 -0.012 0.000 1.040 153 F HN -0.131 nan 8.300 nan 0.000 0.505 154 M N -0.611 119.113 119.600 0.206 0.000 2.067 154 M HA -0.195 4.288 4.480 0.006 0.000 0.260 154 M C 2.209 178.527 176.300 0.030 0.000 1.069 154 M CA 1.475 56.838 55.300 0.105 0.000 1.117 154 M CB -0.750 31.885 32.600 0.058 0.000 1.334 154 M HN -0.044 nan 8.290 nan 0.000 0.407 155 V N -0.692 119.207 119.914 -0.025 0.000 2.358 155 V HA -0.276 3.847 4.120 0.006 0.000 0.246 155 V C 2.129 178.225 176.094 0.004 0.000 1.047 155 V CA 1.847 64.033 62.300 -0.190 0.000 1.035 155 V CB -0.938 30.622 31.823 -0.439 0.000 0.658 155 V HN 0.447 nan 8.190 nan 0.000 0.452 156 Y N 1.780 122.163 120.300 0.139 0.000 2.081 156 Y HA -0.354 4.200 4.550 0.006 0.000 0.280 156 Y C 2.634 178.574 175.900 0.067 0.000 1.163 156 Y CA 2.561 60.738 58.100 0.129 0.000 1.135 156 Y CB -0.237 38.257 38.460 0.058 0.000 0.970 156 Y HN 0.341 nan 8.280 nan 0.000 0.498 157 E N 0.713 120.905 120.200 -0.013 0.000 2.077 157 E HA -0.195 4.159 4.350 0.006 0.000 0.193 157 E C 2.183 178.667 176.600 -0.193 0.000 0.989 157 E CA 1.606 57.944 56.400 -0.103 0.000 0.800 157 E CB -0.662 29.094 29.700 0.094 0.000 0.746 157 E HN 0.544 nan 8.360 nan 0.000 0.452 158 A N 0.484 123.209 122.820 -0.158 0.000 1.902 158 A HA -0.132 4.191 4.320 0.006 0.000 0.217 158 A C 2.342 179.767 177.584 -0.265 0.000 1.181 158 A CA 1.538 53.462 52.037 -0.188 0.000 0.623 158 A CB -0.743 18.158 19.000 -0.165 0.000 0.818 158 A HN 0.350 nan 8.150 nan 0.000 0.443 159 L N -0.866 120.194 121.223 -0.271 0.000 2.027 159 L HA -0.176 4.167 4.340 0.006 0.000 0.206 159 L C 2.383 179.102 176.870 -0.253 0.000 1.074 159 L CA 1.738 56.433 54.840 -0.242 0.000 0.745 159 L CB -0.599 41.355 42.059 -0.174 0.000 0.898 159 L HN 0.382 nan 8.230 nan 0.000 0.433 160 D N -0.776 119.400 120.400 -0.374 0.000 2.218 160 D HA -0.161 4.483 4.640 0.006 0.000 0.204 160 D C 2.164 178.449 176.300 -0.026 0.000 0.976 160 D CA 0.940 54.792 54.000 -0.247 0.000 0.853 160 D CB 0.086 40.655 40.800 -0.386 0.000 0.939 160 D HN 0.291 nan 8.370 nan 0.000 0.481 161 C N -0.411 118.794 119.300 -0.158 0.000 2.489 161 C HA 0.057 4.521 4.460 0.006 0.000 0.279 161 C C 2.740 177.476 174.990 -0.423 0.000 1.266 161 C CA 0.002 58.882 59.018 -0.230 0.000 1.707 161 C CB -0.974 26.497 27.740 -0.448 0.000 2.059 161 C HN 0.400 nan 8.230 nan 0.000 0.481 162 I N 1.970 122.176 120.570 -0.608 0.000 2.208 162 I HA -0.242 3.932 4.170 0.006 0.000 0.245 162 I C 2.567 178.684 176.117 0.000 0.000 1.097 162 I CA 1.770 62.813 61.300 -0.428 0.000 1.363 162 I CB -0.412 37.469 38.000 -0.197 0.000 1.051 162 I HN 0.409 nan 8.210 nan 0.000 0.413 163 R N 0.391 120.892 120.500 0.000 0.000 2.293 163 R HA -0.179 4.164 4.340 0.006 0.000 0.219 163 R C 1.609 177.948 176.300 0.065 0.000 1.091 163 R CA 1.424 57.540 56.100 0.026 0.000 1.004 163 R CB -1.603 28.665 30.300 -0.053 0.000 0.865 163 R HN 0.355 nan 8.270 nan 0.000 0.469 164 Y N -0.225 120.202 120.300 0.210 0.000 2.314 164 Y HA 0.017 4.570 4.550 0.005 0.000 0.293 164 Y C 1.849 178.070 175.900 0.534 0.000 1.129 164 Y CA 1.038 59.369 58.100 0.386 0.000 1.201 164 Y CB -0.106 38.649 38.460 0.491 0.000 0.999 164 Y HN 0.140 nan 8.280 nan 0.000 0.541 165 L N -0.691 120.905 121.223 0.621 0.000 2.127 165 L HA 0.302 4.646 4.340 0.006 0.000 0.203 165 L C 0.934 177.924 176.870 0.202 0.000 1.080 165 L CA 1.110 56.129 54.840 0.297 0.000 0.768 165 L CB -0.249 41.970 42.059 0.267 0.000 0.924 165 L HN -0.044 nan 8.230 nan 0.000 0.444 166 A N -0.849 122.094 122.820 0.204 0.000 2.893 166 A HA 0.589 4.912 4.320 0.006 0.000 0.333 166 A C -2.036 175.610 177.584 0.103 0.000 1.152 166 A CA -0.893 51.228 52.037 0.139 0.000 0.782 166 A CB 0.075 19.158 19.000 0.139 0.000 1.108 166 A HN 0.173 nan 8.150 nan 0.000 0.469 167 P HA -0.122 nan 4.420 nan 0.000 0.225 167 P C 0.940 178.262 177.300 0.037 0.000 1.148 167 P CA 1.172 64.297 63.100 0.042 0.000 0.779 167 P CB 0.396 32.118 31.700 0.036 0.000 0.780 168 Q N -1.513 118.318 119.800 0.052 0.000 2.282 168 Q HA 0.056 4.399 4.340 0.006 0.000 0.206 168 Q C 1.771 177.816 176.000 0.074 0.000 0.878 168 Q CA 0.242 56.075 55.803 0.050 0.000 0.944 168 Q CB -0.990 27.772 28.738 0.041 0.000 1.100 168 Q HN 0.394 nan 8.270 nan 0.000 0.509 169 C N -1.316 118.037 119.300 0.089 0.000 2.419 169 C HA 0.000 4.464 4.460 0.006 0.000 0.283 169 C C 1.852 176.968 174.990 0.210 0.000 1.373 169 C CA 0.064 59.160 59.018 0.130 0.000 1.781 169 C CB -0.953 26.845 27.740 0.096 0.000 1.886 169 C HN 0.215 nan 8.230 nan 0.000 0.520 170 L N 0.693 122.015 121.223 0.165 0.000 2.585 170 L HA 0.205 4.548 4.340 0.006 0.000 0.226 170 L C 2.500 179.480 176.870 0.183 0.000 1.113 170 L CA 1.054 56.026 54.840 0.219 0.000 0.876 170 L CB -0.818 41.322 42.059 0.134 0.000 1.072 170 L HN 0.254 nan 8.230 nan 0.000 0.468 171 E N 0.155 120.416 120.200 0.101 0.000 2.058 171 E HA -0.250 4.104 4.350 0.006 0.000 0.194 171 E C 1.157 177.732 176.600 -0.041 0.000 0.997 171 E CA 1.477 57.896 56.400 0.031 0.000 0.801 171 E CB -0.083 29.623 29.700 0.011 0.000 0.746 171 E HN 0.470 nan 8.360 nan 0.000 0.450 172 D N -1.105 119.215 120.400 -0.133 0.000 2.378 172 D HA -0.071 4.573 4.640 0.006 0.000 0.227 172 D C -0.397 175.439 176.300 -0.773 0.000 1.012 172 D CA 0.406 54.127 54.000 -0.465 0.000 0.905 172 D CB -0.034 40.380 40.800 -0.643 0.000 0.895 172 D HN 0.050 nan 8.370 nan 0.000 0.532 173 F N -0.522 119.441 119.950 0.023 0.000 2.710 173 F HA 0.266 4.796 4.527 0.005 0.000 0.345 173 F C -1.733 174.088 175.800 0.034 0.000 1.362 173 F CA -1.888 56.130 58.000 0.030 0.000 1.175 173 F CB 1.520 40.542 39.000 0.038 0.000 1.561 173 F HN -0.167 nan 8.300 nan 0.000 0.593 174 P HA -0.172 nan 4.420 nan 0.000 0.222 174 P C 1.262 178.627 177.300 0.109 0.000 1.147 174 P CA 1.277 64.432 63.100 0.091 0.000 0.790 174 P CB 0.459 32.185 31.700 0.044 0.000 0.780 175 K N -0.208 120.271 120.400 0.130 0.000 2.116 175 K HA 0.073 4.396 4.320 0.006 0.000 0.203 175 K C 2.307 178.999 176.600 0.153 0.000 1.052 175 K CA 0.657 57.016 56.287 0.120 0.000 0.952 175 K CB -0.843 31.716 32.500 0.098 0.000 0.729 175 K HN 0.272 nan 8.250 nan 0.000 0.446 176 L N 1.004 122.327 121.223 0.167 0.000 2.046 176 L HA -0.167 4.176 4.340 0.006 0.000 0.208 176 L C 2.501 179.502 176.870 0.219 0.000 1.077 176 L CA 1.162 56.099 54.840 0.162 0.000 0.747 176 L CB -0.481 41.635 42.059 0.095 0.000 0.896 176 L HN 0.096 nan 8.230 nan 0.000 0.432 177 K N 0.762 121.266 120.400 0.174 0.000 2.147 177 K HA -0.182 4.141 4.320 0.006 0.000 0.205 177 K C 1.810 178.484 176.600 0.123 0.000 1.049 177 K CA 1.492 57.861 56.287 0.138 0.000 0.936 177 K CB -0.018 32.546 32.500 0.107 0.000 0.722 177 K HN 0.321 nan 8.250 nan 0.000 0.446 178 E N -1.033 119.240 120.200 0.122 0.000 2.112 178 E HA -0.088 4.265 4.350 0.006 0.000 0.190 178 E C 1.742 178.390 176.600 0.080 0.000 0.979 178 E CA 0.795 57.240 56.400 0.076 0.000 0.814 178 E CB -0.246 29.487 29.700 0.054 0.000 0.762 178 E HN 0.355 nan 8.360 nan 0.000 0.460 179 F N 2.560 122.507 119.950 -0.004 0.000 2.091 179 F HA -0.268 4.262 4.527 0.004 0.000 0.299 179 F C 2.204 178.037 175.800 0.054 0.000 1.103 179 F CA 1.570 59.565 58.000 -0.010 0.000 1.228 179 F CB 0.061 39.068 39.000 0.012 0.000 0.984 179 F HN -0.206 nan 8.300 nan 0.000 0.477 180 K N 0.266 120.753 120.400 0.146 0.000 2.032 180 K HA -0.155 4.168 4.320 0.006 0.000 0.209 180 K C 2.250 178.887 176.600 0.063 0.000 1.048 180 K CA 1.806 58.182 56.287 0.149 0.000 0.927 180 K CB -0.507 32.124 32.500 0.218 0.000 0.712 180 K HN 0.332 nan 8.250 nan 0.000 0.441 181 S N 0.436 116.154 115.700 0.029 0.000 2.387 181 S HA -0.085 4.389 4.470 0.006 0.000 0.226 181 S C 1.879 176.431 174.600 -0.081 0.000 1.026 181 S CA 0.826 59.021 58.200 -0.008 0.000 0.972 181 S CB -0.141 63.060 63.200 0.002 0.000 0.814 181 S HN 0.337 nan 8.310 nan 0.000 0.477 182 R N 0.922 121.346 120.500 -0.127 0.000 2.096 182 R HA -0.114 4.229 4.340 0.006 0.000 0.240 182 R C 1.910 178.107 176.300 -0.172 0.000 1.139 182 R CA 1.489 57.489 56.100 -0.167 0.000 0.952 182 R CB -0.323 29.828 30.300 -0.248 0.000 0.854 182 R HN 0.277 nan 8.270 nan 0.000 0.436 183 I N 1.224 121.608 120.570 -0.309 0.000 2.179 183 I HA -0.223 3.950 4.170 0.006 0.000 0.242 183 I C 2.023 177.944 176.117 -0.326 0.000 1.088 183 I CA 1.565 62.637 61.300 -0.381 0.000 1.357 183 I CB -1.208 36.391 38.000 -0.668 0.000 1.051 183 I HN 0.297 nan 8.210 nan 0.000 0.409 184 E N 0.546 120.566 120.200 -0.301 0.000 2.110 184 E HA -0.210 4.144 4.350 0.006 0.000 0.193 184 E C 1.334 177.869 176.600 -0.108 0.000 0.988 184 E CA 1.145 57.426 56.400 -0.197 0.000 0.804 184 E CB -0.018 29.651 29.700 -0.051 0.000 0.745 184 E HN 0.479 nan 8.360 nan 0.000 0.458 185 D N 0.289 120.640 120.400 -0.082 0.000 2.355 185 D HA 0.007 4.651 4.640 0.006 0.000 0.218 185 D C 0.340 176.627 176.300 -0.021 0.000 1.004 185 D CA 0.239 54.211 54.000 -0.047 0.000 0.880 185 D CB 0.087 40.861 40.800 -0.044 0.000 0.911 185 D HN 0.136 nan 8.370 nan 0.000 0.528 186 L N 2.074 123.291 121.223 -0.010 0.000 2.559 186 L HA -0.024 4.320 4.340 0.006 0.000 0.274 186 L C -1.006 175.894 176.870 0.050 0.000 1.205 186 L CA -0.996 53.876 54.840 0.053 0.000 0.907 186 L CB 0.378 42.507 42.059 0.118 0.000 1.153 186 L HN -0.182 nan 8.230 nan 0.000 0.490 187 P HA -0.224 nan 4.420 nan 0.000 0.216 187 P C 1.129 178.448 177.300 0.031 0.000 1.157 187 P CA 1.423 64.539 63.100 0.026 0.000 0.880 187 P CB 0.134 31.846 31.700 0.020 0.000 0.791 188 K N -1.173 119.256 120.400 0.047 0.000 2.155 188 K HA -0.028 4.295 4.320 0.006 0.000 0.203 188 K C 1.946 178.589 176.600 0.071 0.000 1.052 188 K CA 1.014 57.326 56.287 0.042 0.000 0.948 188 K CB -0.585 31.922 32.500 0.012 0.000 0.728 188 K HN 0.173 nan 8.250 nan 0.000 0.448 189 I N 1.326 121.944 120.570 0.080 0.000 2.286 189 I HA -0.173 4.000 4.170 0.006 0.000 0.245 189 I C 2.378 178.508 176.117 0.021 0.000 1.104 189 I CA 1.042 62.379 61.300 0.062 0.000 1.397 189 I CB -0.900 37.108 38.000 0.014 0.000 1.072 189 I HN 0.158 nan 8.210 nan 0.000 0.417 190 K N 1.319 121.713 120.400 -0.010 0.000 2.032 190 K HA -0.180 4.143 4.320 0.006 0.000 0.209 190 K C 2.204 178.776 176.600 -0.046 0.000 1.048 190 K CA 1.788 58.047 56.287 -0.047 0.000 0.927 190 K CB 0.018 32.499 32.500 -0.032 0.000 0.712 190 K HN 0.240 nan 8.250 nan 0.000 0.441 191 A N 0.357 123.179 122.820 0.002 0.000 1.877 191 A HA -0.201 4.123 4.320 0.006 0.000 0.216 191 A C 2.067 179.674 177.584 0.039 0.000 1.186 191 A CA 1.480 53.525 52.037 0.014 0.000 0.620 191 A CB -0.959 18.061 19.000 0.034 0.000 0.822 191 A HN 0.574 nan 8.150 nan 0.000 0.443 192 Y N 0.386 120.657 120.300 -0.049 0.000 2.128 192 Y HA -0.240 4.314 4.550 0.006 0.000 0.284 192 Y C 2.276 178.114 175.900 -0.103 0.000 1.154 192 Y CA 2.204 60.292 58.100 -0.019 0.000 1.149 192 Y CB -0.455 38.016 38.460 0.019 0.000 0.976 192 Y HN 0.295 nan 8.280 nan 0.000 0.505 193 M N -0.348 119.000 119.600 -0.419 0.000 2.358 193 M HA -0.160 4.323 4.480 0.006 0.000 0.264 193 M C 1.479 177.434 176.300 -0.574 0.000 1.064 193 M CA 1.340 56.054 55.300 -0.977 0.000 1.093 193 M CB -0.088 32.020 32.600 -0.819 0.000 1.401 193 M HN 0.171 nan 8.290 nan 0.000 0.440 194 E N 0.269 120.306 120.200 -0.273 0.000 2.447 194 E HA 0.060 4.413 4.350 0.006 0.000 0.195 194 E C 0.727 177.278 176.600 -0.082 0.000 1.028 194 E CA 0.141 56.456 56.400 -0.142 0.000 0.876 194 E CB 0.215 29.863 29.700 -0.085 0.000 0.885 194 E HN 0.434 nan 8.360 nan 0.000 0.500 195 S N 0.078 115.726 115.700 -0.088 0.000 2.614 195 S HA 0.128 4.601 4.470 0.006 0.000 0.265 195 S C 1.092 175.693 174.600 0.002 0.000 1.303 195 S CA -0.478 57.708 58.200 -0.023 0.000 1.000 195 S CB 1.770 64.984 63.200 0.023 0.000 0.935 195 S HN -0.120 nan 8.310 nan 0.000 0.551 196 E N 0.761 120.974 120.200 0.022 0.000 2.268 196 E HA -0.090 4.263 4.350 0.006 0.000 0.195 196 E C 1.554 178.178 176.600 0.041 0.000 0.995 196 E CA 1.237 57.657 56.400 0.032 0.000 0.836 196 E CB -0.126 29.589 29.700 0.025 0.000 0.763 196 E HN 0.833 nan 8.360 nan 0.000 0.491 197 K N -0.893 119.536 120.400 0.049 0.000 2.426 197 K HA 0.047 4.371 4.320 0.006 0.000 0.193 197 K C 0.219 176.841 176.600 0.038 0.000 1.028 197 K CA -0.198 56.133 56.287 0.074 0.000 1.047 197 K CB -0.081 32.507 32.500 0.146 0.000 0.821 197 K HN -0.004 nan 8.250 nan 0.000 0.513 198 F N 2.517 122.308 119.950 -0.265 0.000 2.578 198 F HA 0.160 4.691 4.527 0.006 0.000 0.376 198 F C -0.052 175.676 175.800 -0.121 0.000 1.085 198 F CA -0.517 57.247 58.000 -0.393 0.000 1.260 198 F CB 0.437 39.149 39.000 -0.480 0.000 1.095 198 F HN -0.123 nan 8.300 nan 0.000 0.573 199 I N 8.040 128.117 120.570 -0.822 0.000 2.291 199 I HA 0.116 4.289 4.170 0.006 0.000 0.290 199 I C 0.673 176.299 176.117 -0.817 0.000 1.050 199 I CA -0.177 60.781 61.300 -0.570 0.000 1.245 199 I CB 1.208 39.037 38.000 -0.285 0.000 1.405 199 I HN 0.693 nan 8.210 nan 0.000 0.478 200 K N 5.854 126.036 120.400 -0.364 0.000 2.284 200 K HA 0.094 4.418 4.320 0.006 0.000 0.198 200 K C 0.212 176.870 176.600 0.098 0.000 1.048 200 K CA 0.133 56.386 56.287 -0.057 0.000 0.987 200 K CB 0.929 33.592 32.500 0.272 0.000 0.800 200 K HN 0.519 nan 8.250 nan 0.000 0.486 201 W N 2.161 123.359 121.300 -0.170 0.000 3.296 201 W HA 0.345 5.008 4.660 0.006 0.000 0.314 201 W C -3.053 173.361 176.519 -0.176 0.000 1.238 201 W CA -1.913 55.320 57.345 -0.188 0.000 1.193 201 W CB 1.794 31.168 29.460 -0.143 0.000 1.383 201 W HN -0.192 nan 8.180 nan 0.000 0.545 202 P HA 0.155 nan 4.420 nan 0.000 0.278 202 P C 0.458 177.068 177.300 -1.151 0.000 1.266 202 P CA -0.253 61.883 63.100 -1.608 0.000 0.807 202 P CB 1.648 32.657 31.700 -1.152 0.000 1.094 203 L N -0.033 120.397 121.223 -1.322 0.000 2.034 203 L HA 0.075 4.418 4.340 0.006 0.000 0.203 203 L C 1.426 178.030 176.870 -0.443 0.000 1.074 203 L CA 1.739 56.152 54.840 -0.711 0.000 0.748 203 L CB -1.449 40.261 42.059 -0.582 0.000 0.905 203 L HN 0.402 nan 8.230 nan 0.000 0.439 204 N N -0.886 117.529 118.700 -0.476 0.000 2.566 204 N HA 0.201 4.944 4.740 0.006 0.000 0.299 204 N C 0.097 175.327 175.510 -0.467 0.000 1.277 204 N CA -0.090 52.782 53.050 -0.296 0.000 0.965 204 N CB 0.368 38.734 38.487 -0.202 0.000 1.142 204 N HN 0.092 nan 8.380 nan 0.000 0.596 205 S N -0.420 115.088 115.700 -0.320 0.000 2.584 205 S HA 0.067 4.541 4.470 0.006 0.000 0.270 205 S C 1.307 175.642 174.600 -0.441 0.000 1.346 205 S CA -0.663 57.227 58.200 -0.517 0.000 1.018 205 S CB 0.336 63.356 63.200 -0.301 0.000 0.899 205 S HN 0.559 nan 8.310 nan 0.000 0.542 206 W N 0.859 121.999 121.300 -0.267 0.000 2.331 206 W HA -0.124 4.540 4.660 0.006 0.000 0.291 206 W C 1.901 178.288 176.519 -0.220 0.000 1.214 206 W CA 0.310 57.525 57.345 -0.217 0.000 1.228 206 W CB -0.578 28.782 29.460 -0.166 0.000 1.135 206 W HN 0.717 nan 8.180 nan 0.000 0.537 207 I N 0.406 120.971 120.570 -0.010 0.000 3.291 207 I HA 0.031 4.204 4.170 0.006 0.000 0.279 207 I C 1.265 177.228 176.117 -0.258 0.000 1.294 207 I CA 0.006 61.255 61.300 -0.084 0.000 1.428 207 I CB -0.350 37.628 38.000 -0.036 0.000 1.070 207 I HN -0.292 nan 8.210 nan 0.000 0.478 208 A N 0.010 122.540 122.820 -0.483 0.000 2.462 208 A HA 0.100 4.423 4.320 0.006 0.000 0.243 208 A C 1.412 178.673 177.584 -0.538 0.000 1.076 208 A CA 0.285 51.815 52.037 -0.846 0.000 0.773 208 A CB 0.403 18.702 19.000 -1.168 0.000 1.010 208 A HN 0.378 nan 8.150 nan 0.000 0.493 209 S N 0.542 115.929 115.700 -0.522 0.000 2.447 209 S HA 0.044 4.518 4.470 0.006 0.000 0.233 209 S C 0.007 174.266 174.600 -0.569 0.000 1.006 209 S CA 1.022 58.977 58.200 -0.408 0.000 0.957 209 S CB -0.297 62.729 63.200 -0.290 0.000 0.773 209 S HN 0.624 nan 8.310 nan 0.000 0.507 210 F N -0.499 118.920 119.950 -0.884 0.000 2.578 210 F HA 0.569 5.099 4.527 0.005 0.000 0.311 210 F C 0.734 176.238 175.800 -0.493 0.000 1.094 210 F CA -0.000 57.567 58.000 -0.722 0.000 0.923 210 F CB 1.570 39.945 39.000 -1.042 0.000 1.230 210 F HN 0.092 nan 8.300 nan 0.000 0.450 211 G N 2.312 110.637 108.800 -0.792 0.000 2.162 211 G HA2 -0.140 3.824 3.960 0.006 0.000 0.260 211 G HA3 -0.140 3.824 3.960 0.006 0.000 0.260 211 G C 0.327 174.810 174.900 -0.695 0.000 0.976 211 G CA 0.193 44.887 45.100 -0.677 0.000 0.655 211 G HN 1.308 nan 8.290 nan 0.000 0.533 212 G N -1.063 107.502 108.800 -0.392 0.000 2.702 212 G HA2 0.870 4.834 3.960 0.006 0.000 0.254 212 G HA3 0.870 4.834 3.960 0.006 0.000 0.254 212 G C 0.891 175.851 174.900 0.100 0.000 1.380 212 G CA 0.704 45.645 45.100 -0.264 0.000 1.042 212 G HN 2.021 nan 8.290 nan 0.000 0.557 213 G N -1.410 107.474 108.800 0.140 0.000 2.781 213 G HA2 -0.142 3.821 3.960 0.006 0.000 0.683 213 G HA3 -0.142 3.821 3.960 0.006 0.000 0.683 213 G C 0.201 175.351 174.900 0.416 0.000 1.390 213 G CA 0.335 45.582 45.100 0.246 0.000 0.850 213 G HN 0.501 nan 8.290 nan 0.000 0.557 214 D N 0.277 120.866 120.400 0.314 0.000 2.183 214 D HA 0.331 4.975 4.640 0.006 0.000 0.203 214 D C 1.504 177.992 176.300 0.313 0.000 0.969 214 D CA 2.024 56.225 54.000 0.336 0.000 0.842 214 D CB 0.128 41.026 40.800 0.164 0.000 0.957 214 D HN 1.086 nan 8.370 nan 0.000 0.484 215 A N -0.196 122.678 122.820 0.090 0.000 2.527 215 A HA 0.713 5.036 4.320 0.006 0.000 0.293 215 A C -0.280 176.796 177.584 -0.847 0.000 1.117 215 A CA -0.283 51.577 52.037 -0.296 0.000 0.723 215 A CB 1.414 20.303 19.000 -0.185 0.000 1.313 215 A HN 0.081 nan 8.150 nan 0.000 0.411 216 A N 1.068 123.022 122.820 -1.444 0.000 2.364 216 A HA 0.574 4.897 4.320 0.006 0.000 0.258 216 A C -1.869 175.307 177.584 -0.679 0.000 1.131 216 A CA -0.638 50.416 52.037 -1.638 0.000 0.800 216 A CB -1.242 16.964 19.000 -1.324 0.000 1.086 216 A HN 0.750 nan 8.150 nan 0.000 0.508 217 P HA 0.091 nan 4.420 nan 0.000 0.255 217 P C -0.308 176.908 177.300 -0.140 0.000 1.123 217 P CA 1.636 64.621 63.100 -0.191 0.000 0.766 217 P CB -0.472 31.180 31.700 -0.081 0.000 0.705 218 A N 0.000 122.765 122.820 -0.091 0.000 2.254 218 A HA 0.000 4.323 4.320 0.006 0.000 0.244 218 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 218 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486