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 2f8f_1_B DATA FIRST_RESID 3 DATA SEQUENCE GDHIKVIFFN GRGRAESIRM TLVAAGVNYE DERISFQDWP KIKPTIPGGR DATA SEQUENCE LPAVKITDNH GHVKWMVESL AIARYMAKKH HMMGGTEEEY YNVEKLIGQA DATA SEQUENCE EDLEHEYYKT LMKPEEEKQK IIKEILNGKV PVLLDIICES LKASTGKLAV DATA SEQUENCE GDKVTLADLV LIAVIDHVTD LDKEFLTGKY PEIHKHRENL LASSPRLAKY DATA SEQUENCE LSD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.910 174.900 0.017 0.000 0.946 3 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 4 D N 1.295 121.716 120.400 0.036 0.000 2.417 4 D HA 0.128 4.767 4.640 -0.001 0.000 0.250 4 D C 0.265 176.615 176.300 0.083 0.000 1.166 4 D CA 0.474 54.506 54.000 0.052 0.000 0.881 4 D CB 0.763 41.590 40.800 0.045 0.000 1.164 4 D HN 0.430 nan 8.370 nan 0.000 0.467 5 H N 3.611 122.673 119.070 -0.013 0.000 2.594 5 H HA 0.302 4.858 4.556 -0.001 0.000 0.304 5 H C -0.455 174.866 175.328 -0.012 0.000 1.068 5 H CA -0.601 55.440 56.048 -0.012 0.000 1.308 5 H CB 0.412 30.159 29.762 -0.025 0.000 1.409 5 H HN 0.314 nan 8.280 nan 0.000 0.460 6 I N 6.069 126.428 120.570 -0.353 0.000 2.304 6 I HA 0.151 4.321 4.170 -0.001 0.000 0.291 6 I C 0.135 176.037 176.117 -0.359 0.000 1.018 6 I CA -0.211 60.932 61.300 -0.260 0.000 1.260 6 I CB 0.939 38.893 38.000 -0.077 0.000 1.390 6 I HN 0.336 nan 8.210 nan 0.000 0.475 7 K N 6.244 126.475 120.400 -0.281 0.000 2.307 7 K HA 0.534 4.853 4.320 -0.001 0.000 0.263 7 K C -1.208 175.371 176.600 -0.036 0.000 0.973 7 K CA -0.600 55.604 56.287 -0.139 0.000 0.846 7 K CB 1.704 34.157 32.500 -0.079 0.000 1.100 7 K HN 0.343 nan 8.250 nan 0.000 0.438 8 V N 6.573 126.514 119.914 0.045 0.000 2.364 8 V HA 0.335 4.454 4.120 -0.001 0.000 0.272 8 V C 0.051 176.214 176.094 0.115 0.000 1.036 8 V CA -0.622 61.702 62.300 0.040 0.000 0.880 8 V CB 0.749 32.566 31.823 -0.009 0.000 0.991 8 V HN 0.650 nan 8.190 nan 0.000 0.460 9 I N 6.074 126.728 120.570 0.140 0.000 2.354 9 I HA 0.622 4.792 4.170 -0.001 0.000 0.292 9 I C -0.525 175.766 176.117 0.291 0.000 0.989 9 I CA -0.166 61.264 61.300 0.217 0.000 1.188 9 I CB 1.421 39.584 38.000 0.272 0.000 1.342 9 I HN 0.482 nan 8.210 nan 0.000 0.457 10 F N 5.589 125.578 119.950 0.064 0.000 2.858 10 F HA 0.345 4.873 4.527 0.000 0.000 0.319 10 F C -0.757 175.060 175.800 0.027 0.000 1.166 10 F CA -1.591 56.411 58.000 0.003 0.000 0.899 10 F CB 1.464 40.411 39.000 -0.088 0.000 1.332 10 F HN 0.376 nan 8.300 nan 0.000 0.461 11 F N -0.423 119.051 119.950 -0.794 0.000 2.699 11 F HA 0.398 4.925 4.527 -0.001 0.000 0.295 11 F C 1.229 176.567 175.800 -0.771 0.000 1.052 11 F CA 0.122 57.685 58.000 -0.728 0.000 1.239 11 F CB -0.474 38.079 39.000 -0.745 0.000 1.018 11 F HN 0.315 nan 8.300 nan 0.000 0.627 12 N N 0.854 118.482 118.700 -1.787 0.000 2.047 12 N HA 0.221 4.960 4.740 -0.001 0.000 0.193 12 N C 1.886 177.130 175.510 -0.443 0.000 1.055 12 N CA 2.953 55.410 53.050 -0.988 0.000 0.847 12 N CB -0.573 37.317 38.487 -0.995 0.000 1.038 12 N HN 0.626 nan 8.380 nan 0.000 0.427 13 G N -2.735 105.877 108.800 -0.312 0.000 2.541 13 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.201 13 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.201 13 G C 0.494 175.419 174.900 0.042 0.000 1.026 13 G CA 0.410 45.474 45.100 -0.060 0.000 0.687 13 G HN 0.681 nan 8.290 nan 0.000 0.492 14 R N 0.684 121.213 120.500 0.048 0.000 2.738 14 R HA 0.811 5.150 4.340 -0.001 0.000 0.280 14 R C 0.608 177.042 176.300 0.224 0.000 1.456 14 R CA 1.020 57.188 56.100 0.114 0.000 1.612 14 R CB 0.394 30.743 30.300 0.081 0.000 1.286 14 R HN 1.674 nan 8.270 nan 0.000 0.660 15 G N -0.430 108.537 108.800 0.277 0.000 3.175 15 G HA2 0.305 4.265 3.960 -0.001 0.000 0.153 15 G HA3 0.305 4.265 3.960 -0.001 0.000 0.153 15 G C 0.601 175.710 174.900 0.349 0.000 1.216 15 G CA -0.347 44.994 45.100 0.403 0.000 0.943 15 G HN 0.396 nan 8.290 nan 0.000 0.611 16 R N -0.068 120.572 120.500 0.234 0.000 2.189 16 R HA 0.032 4.372 4.340 -0.001 0.000 0.223 16 R C 2.495 178.606 176.300 -0.315 0.000 1.092 16 R CA 1.012 57.054 56.100 -0.097 0.000 0.989 16 R CB -0.197 29.981 30.300 -0.202 0.000 0.876 16 R HN 0.361 nan 8.270 nan 0.000 0.457 17 A N 0.907 123.429 122.820 -0.496 0.000 2.066 17 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 17 A C 1.869 179.384 177.584 -0.116 0.000 1.157 17 A CA 0.944 52.771 52.037 -0.350 0.000 0.670 17 A CB -0.116 18.753 19.000 -0.219 0.000 0.804 17 A HN 0.116 nan 8.150 nan 0.000 0.453 18 E N 1.031 121.223 120.200 -0.013 0.000 2.097 18 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 18 E C 2.342 178.901 176.600 -0.069 0.000 1.000 18 E CA 1.868 58.272 56.400 0.007 0.000 0.804 18 E CB -0.372 29.344 29.700 0.026 0.000 0.740 18 E HN 0.715 nan 8.360 nan 0.000 0.454 19 S N -0.396 115.251 115.700 -0.089 0.000 2.382 19 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 19 S C 2.153 176.670 174.600 -0.139 0.000 1.027 19 S CA 1.296 59.434 58.200 -0.103 0.000 0.991 19 S CB -0.605 62.545 63.200 -0.083 0.000 0.823 19 S HN 0.313 nan 8.310 nan 0.000 0.469 20 I N 1.804 122.275 120.570 -0.166 0.000 2.163 20 I HA -0.164 4.005 4.170 -0.001 0.000 0.240 20 I C 3.118 179.038 176.117 -0.329 0.000 1.081 20 I CA 1.418 62.591 61.300 -0.213 0.000 1.353 20 I CB -0.373 37.498 38.000 -0.215 0.000 1.054 20 I HN 0.233 nan 8.210 nan 0.000 0.407 21 R N 0.435 120.718 120.500 -0.361 0.000 2.094 21 R HA -0.198 4.142 4.340 -0.001 0.000 0.239 21 R C 2.368 178.373 176.300 -0.491 0.000 1.137 21 R CA 1.691 57.484 56.100 -0.513 0.000 0.943 21 R CB -0.489 29.675 30.300 -0.227 0.000 0.850 21 R HN 0.332 nan 8.270 nan 0.000 0.433 22 M N 0.001 119.369 119.600 -0.386 0.000 2.149 22 M HA -0.191 4.289 4.480 -0.001 0.000 0.261 22 M C 2.622 178.772 176.300 -0.250 0.000 1.064 22 M CA 2.156 57.251 55.300 -0.343 0.000 1.102 22 M CB -0.508 31.986 32.600 -0.177 0.000 1.369 22 M HN 0.324 nan 8.290 nan 0.000 0.408 23 T N -0.044 114.383 114.554 -0.212 0.000 2.857 23 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 23 T C 1.705 176.282 174.700 -0.206 0.000 1.048 23 T CA 0.845 62.845 62.100 -0.166 0.000 1.139 23 T CB -0.289 68.513 68.868 -0.110 0.000 0.874 23 T HN 0.349 nan 8.240 nan 0.000 0.455 24 L N 0.792 121.860 121.223 -0.258 0.000 2.012 24 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 24 L C 2.956 179.736 176.870 -0.151 0.000 1.073 24 L CA 1.201 55.897 54.840 -0.239 0.000 0.748 24 L CB -0.765 41.086 42.059 -0.346 0.000 0.891 24 L HN 0.191 nan 8.230 nan 0.000 0.431 25 V N 0.178 119.995 119.914 -0.161 0.000 2.287 25 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 25 V C 2.759 178.787 176.094 -0.111 0.000 1.053 25 V CA 1.952 64.176 62.300 -0.126 0.000 1.027 25 V CB -0.891 30.751 31.823 -0.302 0.000 0.646 25 V HN 0.505 nan 8.190 nan 0.000 0.447 26 A N -0.281 122.460 122.820 -0.132 0.000 1.972 26 A HA -0.055 4.264 4.320 -0.001 0.000 0.219 26 A C 2.243 179.769 177.584 -0.098 0.000 1.169 26 A CA 1.900 53.881 52.037 -0.092 0.000 0.635 26 A CB -0.573 18.378 19.000 -0.082 0.000 0.810 26 A HN 0.608 nan 8.150 nan 0.000 0.446 27 A N -1.515 121.203 122.820 -0.170 0.000 2.208 27 A HA 0.410 4.730 4.320 -0.001 0.000 0.209 27 A C 1.715 179.182 177.584 -0.195 0.000 1.161 27 A CA 1.096 52.978 52.037 -0.257 0.000 0.782 27 A CB -1.001 17.604 19.000 -0.659 0.000 0.816 27 A HN 1.886 nan 8.150 nan 0.000 0.477 28 G N -0.672 108.054 108.800 -0.124 0.000 2.295 28 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.287 28 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.287 28 G C -0.077 174.779 174.900 -0.074 0.000 1.055 28 G CA 0.361 45.419 45.100 -0.069 0.000 0.922 28 G HN 0.791 nan 8.290 nan 0.000 0.503 29 V N 1.000 120.857 119.914 -0.094 0.000 2.435 29 V HA 0.394 4.514 4.120 -0.001 0.000 0.290 29 V C 0.360 176.497 176.094 0.072 0.000 1.030 29 V CA -1.323 60.948 62.300 -0.048 0.000 0.881 29 V CB 1.626 33.370 31.823 -0.131 0.000 0.983 29 V HN 0.407 nan 8.190 nan 0.000 0.445 30 N N 3.763 122.495 118.700 0.052 0.000 2.530 30 N HA 0.527 5.267 4.740 -0.001 0.000 0.277 30 N C -0.827 174.743 175.510 0.101 0.000 1.168 30 N CA -0.037 53.027 53.050 0.024 0.000 0.979 30 N CB 1.479 39.952 38.487 -0.023 0.000 1.141 30 N HN 0.759 nan 8.380 nan 0.000 0.459 31 Y N -2.344 117.917 120.300 -0.064 0.000 2.677 31 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 31 Y C -0.965 174.892 175.900 -0.072 0.000 1.196 31 Y CA -1.221 56.817 58.100 -0.104 0.000 1.059 31 Y CB 0.994 39.392 38.460 -0.103 0.000 1.315 31 Y HN 0.397 nan 8.280 nan 0.000 0.455 32 E N 1.420 121.628 120.200 0.013 0.000 2.171 32 E HA 0.269 4.619 4.350 -0.001 0.000 0.271 32 E C -1.499 175.191 176.600 0.150 0.000 0.916 32 E CA -0.820 55.591 56.400 0.017 0.000 0.774 32 E CB 1.087 30.822 29.700 0.058 0.000 1.128 32 E HN 0.654 nan 8.360 nan 0.000 0.403 33 D N 3.495 123.974 120.400 0.132 0.000 2.277 33 D HA 0.125 4.765 4.640 -0.001 0.000 0.249 33 D C -0.805 175.574 176.300 0.131 0.000 1.134 33 D CA 0.161 54.267 54.000 0.177 0.000 0.863 33 D CB 1.330 42.229 40.800 0.165 0.000 1.143 33 D HN 0.441 nan 8.370 nan 0.000 0.458 34 E N 2.730 123.015 120.200 0.142 0.000 2.220 34 E HA 0.247 4.596 4.350 -0.001 0.000 0.256 34 E C -0.859 175.823 176.600 0.138 0.000 0.881 34 E CA -0.764 55.715 56.400 0.132 0.000 0.766 34 E CB 1.194 30.979 29.700 0.141 0.000 1.187 34 E HN 0.197 nan 8.360 nan 0.000 0.419 35 R N 5.215 125.779 120.500 0.106 0.000 2.346 35 R HA 0.339 4.678 4.340 -0.001 0.000 0.311 35 R C -0.482 175.865 176.300 0.078 0.000 0.983 35 R CA -0.677 55.471 56.100 0.080 0.000 0.880 35 R CB 0.714 31.039 30.300 0.042 0.000 1.100 35 R HN 0.513 nan 8.270 nan 0.000 0.453 36 I N 3.920 124.533 120.570 0.071 0.000 2.315 36 I HA 0.104 4.274 4.170 -0.001 0.000 0.291 36 I C 0.754 176.868 176.117 -0.004 0.000 1.006 36 I CA -0.228 61.115 61.300 0.072 0.000 1.265 36 I CB 1.064 39.129 38.000 0.109 0.000 1.387 36 I HN 0.649 nan 8.210 nan 0.000 0.475 37 S N 4.912 120.634 115.700 0.036 0.000 2.603 37 S HA 0.312 4.782 4.470 -0.001 0.000 0.268 37 S C 1.150 175.764 174.600 0.023 0.000 1.317 37 S CA -0.331 57.889 58.200 0.032 0.000 1.012 37 S CB 0.761 64.018 63.200 0.096 0.000 0.926 37 S HN 0.425 nan 8.310 nan 0.000 0.539 38 F N 1.587 121.549 119.950 0.021 0.000 2.087 38 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 38 F C 2.971 178.816 175.800 0.075 0.000 1.100 38 F CA 2.275 60.288 58.000 0.021 0.000 1.226 38 F CB -0.472 38.530 39.000 0.003 0.000 0.983 38 F HN 0.845 nan 8.300 nan 0.000 0.479 39 Q N -0.092 119.866 119.800 0.264 0.000 2.181 39 Q HA -0.218 4.122 4.340 -0.001 0.000 0.205 39 Q C 1.096 177.182 176.000 0.142 0.000 0.980 39 Q CA 2.009 57.913 55.803 0.168 0.000 0.862 39 Q CB -0.326 28.483 28.738 0.119 0.000 0.905 39 Q HN 0.307 nan 8.270 nan 0.000 0.429 40 D N -0.570 119.922 120.400 0.154 0.000 2.354 40 D HA -0.044 4.595 4.640 -0.001 0.000 0.209 40 D C 1.132 177.544 176.300 0.186 0.000 1.015 40 D CA 0.130 54.213 54.000 0.139 0.000 0.867 40 D CB -0.358 40.520 40.800 0.129 0.000 0.933 40 D HN 0.432 nan 8.370 nan 0.000 0.520 41 W N 2.051 123.335 121.300 -0.026 0.000 2.355 41 W HA -0.123 4.537 4.660 -0.001 0.000 0.309 41 W C -1.184 175.310 176.519 -0.043 0.000 1.206 41 W CA 0.748 58.053 57.345 -0.066 0.000 1.284 41 W CB -0.871 28.494 29.460 -0.158 0.000 1.145 41 W HN 0.000 nan 8.180 nan 0.000 0.502 42 P HA -0.260 nan 4.420 nan 0.000 0.218 42 P C 1.261 178.414 177.300 -0.245 0.000 1.154 42 P CA 2.734 65.695 63.100 -0.232 0.000 0.872 42 P CB -0.340 31.314 31.700 -0.077 0.000 0.790 43 K N -1.470 118.852 120.400 -0.130 0.000 2.186 43 K HA 0.044 4.363 4.320 -0.001 0.000 0.202 43 K C 1.935 178.465 176.600 -0.117 0.000 1.052 43 K CA 0.969 57.195 56.287 -0.101 0.000 0.965 43 K CB -0.400 32.083 32.500 -0.029 0.000 0.746 43 K HN 0.166 nan 8.250 nan 0.000 0.457 44 I N 2.046 122.556 120.570 -0.099 0.000 2.500 44 I HA -0.141 4.028 4.170 -0.001 0.000 0.252 44 I C 2.462 178.435 176.117 -0.239 0.000 1.142 44 I CA 0.891 62.169 61.300 -0.038 0.000 1.451 44 I CB -0.701 37.410 38.000 0.184 0.000 1.093 44 I HN 0.204 nan 8.210 nan 0.000 0.430 45 K N 1.936 121.891 120.400 -0.743 0.000 2.052 45 K HA -0.194 4.126 4.320 -0.001 0.000 0.215 45 K C -0.634 175.679 176.600 -0.477 0.000 1.053 45 K CA 2.314 57.947 56.287 -1.092 0.000 0.934 45 K CB -0.935 30.666 32.500 -1.499 0.000 0.717 45 K HN 0.185 nan 8.250 nan 0.000 0.450 46 P HA -0.109 nan 4.420 nan 0.000 0.226 46 P C 0.910 178.101 177.300 -0.183 0.000 1.153 46 P CA 1.507 64.472 63.100 -0.226 0.000 0.777 46 P CB -0.164 31.429 31.700 -0.178 0.000 0.794 47 T N -3.630 110.826 114.554 -0.162 0.000 3.088 47 T HA 0.075 4.424 4.350 -0.001 0.000 0.259 47 T C 0.965 175.503 174.700 -0.270 0.000 1.122 47 T CA 0.047 62.070 62.100 -0.128 0.000 1.095 47 T CB -0.426 68.437 68.868 -0.008 0.000 0.930 47 T HN -0.145 nan 8.240 nan 0.000 0.508 48 I N 3.934 124.336 120.570 -0.279 0.000 2.312 48 I HA 0.351 4.521 4.170 -0.001 0.000 0.291 48 I C -2.415 173.445 176.117 -0.429 0.000 1.031 48 I CA -3.553 57.488 61.300 -0.432 0.000 1.293 48 I CB 0.548 38.512 38.000 -0.060 0.000 1.403 48 I HN 0.012 nan 8.210 nan 0.000 0.484 49 P HA 0.096 nan 4.420 nan 0.000 0.263 49 P C 0.938 178.118 177.300 -0.201 0.000 1.195 49 P CA 0.692 63.556 63.100 -0.395 0.000 0.762 49 P CB 0.708 32.135 31.700 -0.454 0.000 0.799 50 G N 3.321 112.046 108.800 -0.124 0.000 2.241 50 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.244 50 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.244 50 G C 0.845 175.735 174.900 -0.018 0.000 0.998 50 G CA 0.306 45.374 45.100 -0.053 0.000 0.621 50 G HN 1.014 nan 8.290 nan 0.000 0.519 51 G N -0.519 108.262 108.800 -0.031 0.000 2.179 51 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 51 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 51 G C 0.199 175.238 174.900 0.230 0.000 1.010 51 G CA 1.472 46.582 45.100 0.016 0.000 0.736 51 G HN 1.179 nan 8.290 nan 0.000 0.513 52 R N -1.178 119.470 120.500 0.246 0.000 2.725 52 R HA 0.725 5.065 4.340 -0.001 0.000 0.277 52 R C -0.240 176.201 176.300 0.234 0.000 0.987 52 R CA -0.942 55.325 56.100 0.278 0.000 0.901 52 R CB 1.635 32.028 30.300 0.154 0.000 1.207 52 R HN 0.145 nan 8.270 nan 0.000 0.463 53 L N 2.449 123.790 121.223 0.196 0.000 2.332 53 L HA 0.602 4.942 4.340 -0.001 0.000 0.269 53 L C -1.970 174.951 176.870 0.086 0.000 1.016 53 L CA -2.216 52.747 54.840 0.204 0.000 0.809 53 L CB 1.729 43.993 42.059 0.341 0.000 1.280 53 L HN 0.349 nan 8.230 nan 0.000 0.447 54 P HA 0.343 nan 4.420 nan 0.000 0.276 54 P C -1.391 175.888 177.300 -0.036 0.000 1.244 54 P CA -0.331 62.609 63.100 -0.266 0.000 0.801 54 P CB 1.484 32.725 31.700 -0.765 0.000 1.006 55 A N 1.100 123.975 122.820 0.091 0.000 2.498 55 A HA 0.613 4.933 4.320 -0.001 0.000 0.298 55 A C -1.249 176.441 177.584 0.177 0.000 1.075 55 A CA -0.663 51.489 52.037 0.191 0.000 0.714 55 A CB 1.564 20.783 19.000 0.364 0.000 1.299 55 A HN 0.288 nan 8.150 nan 0.000 0.407 56 V N 1.902 121.903 119.914 0.144 0.000 2.409 56 V HA 0.435 4.555 4.120 -0.001 0.000 0.291 56 V C -0.024 176.013 176.094 -0.095 0.000 1.020 56 V CA -0.530 61.779 62.300 0.015 0.000 0.848 56 V CB 1.602 33.404 31.823 -0.035 0.000 0.990 56 V HN 0.839 nan 8.190 nan 0.000 0.430 57 K N 6.051 126.286 120.400 -0.273 0.000 2.293 57 K HA 0.604 4.924 4.320 -0.001 0.000 0.267 57 K C -1.122 175.259 176.600 -0.365 0.000 1.010 57 K CA -0.478 55.425 56.287 -0.640 0.000 0.875 57 K CB 0.882 32.884 32.500 -0.831 0.000 1.106 57 K HN 0.623 nan 8.250 nan 0.000 0.450 58 I N 3.737 124.115 120.570 -0.320 0.000 2.339 58 I HA 0.197 4.366 4.170 -0.001 0.000 0.290 58 I C -0.365 175.688 176.117 -0.107 0.000 0.994 58 I CA -0.718 60.488 61.300 -0.157 0.000 1.191 58 I CB 2.002 39.948 38.000 -0.089 0.000 1.343 58 I HN 0.495 nan 8.210 nan 0.000 0.458 59 T N 4.519 119.062 114.554 -0.019 0.000 2.770 59 T HA 0.266 4.615 4.350 -0.001 0.000 0.283 59 T C -0.260 174.470 174.700 0.049 0.000 0.988 59 T CA -0.753 61.360 62.100 0.022 0.000 0.957 59 T CB 1.160 70.060 68.868 0.053 0.000 0.930 59 T HN 0.618 nan 8.240 nan 0.000 0.443 60 D N 1.605 122.037 120.400 0.053 0.000 2.414 60 D HA 0.042 4.682 4.640 -0.001 0.000 0.259 60 D C 1.182 177.468 176.300 -0.023 0.000 1.269 60 D CA -0.797 53.229 54.000 0.043 0.000 1.028 60 D CB 0.270 41.136 40.800 0.110 0.000 1.093 60 D HN 0.592 nan 8.370 nan 0.000 0.545 61 N N -1.569 117.068 118.700 -0.105 0.000 2.520 61 N HA -0.194 4.546 4.740 -0.001 0.000 0.185 61 N C 0.990 176.342 175.510 -0.265 0.000 1.068 61 N CA 0.384 53.318 53.050 -0.193 0.000 0.911 61 N CB -0.198 38.152 38.487 -0.230 0.000 0.961 61 N HN 0.332 nan 8.380 nan 0.000 0.446 62 H N -0.249 118.777 119.070 -0.074 0.000 2.525 62 H HA 0.159 4.714 4.556 -0.001 0.000 0.275 62 H C 1.487 176.663 175.328 -0.253 0.000 0.984 62 H CA 1.100 57.045 56.048 -0.172 0.000 1.264 62 H CB 0.515 30.131 29.762 -0.244 0.000 1.432 62 H HN 0.545 nan 8.280 nan 0.000 0.549 63 G N 0.985 109.729 108.800 -0.092 0.000 2.134 63 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.209 63 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.209 63 G C -0.433 174.411 174.900 -0.094 0.000 0.993 63 G CA -0.156 44.888 45.100 -0.093 0.000 0.669 63 G HN 0.508 nan 8.290 nan 0.000 0.519 64 H N -0.780 118.332 119.070 0.070 0.000 2.615 64 H HA 0.491 5.047 4.556 -0.001 0.000 0.363 64 H C 0.404 175.739 175.328 0.011 0.000 1.148 64 H CA 0.005 56.080 56.048 0.046 0.000 1.401 64 H CB 1.450 31.243 29.762 0.052 0.000 1.461 64 H HN 0.173 nan 8.280 nan 0.000 0.588 65 V N 2.903 122.899 119.914 0.136 0.000 2.459 65 V HA 0.285 4.404 4.120 -0.001 0.000 0.295 65 V C -0.093 175.997 176.094 -0.006 0.000 1.029 65 V CA -0.894 61.399 62.300 -0.010 0.000 0.874 65 V CB 1.391 33.179 31.823 -0.058 0.000 0.985 65 V HN 0.687 nan 8.190 nan 0.000 0.438 66 K N 3.415 123.759 120.400 -0.094 0.000 2.323 66 K HA 0.448 4.767 4.320 -0.001 0.000 0.259 66 K C -1.530 174.981 176.600 -0.147 0.000 0.947 66 K CA -0.413 55.846 56.287 -0.046 0.000 0.819 66 K CB 2.150 34.634 32.500 -0.027 0.000 1.109 66 K HN 0.617 nan 8.250 nan 0.000 0.429 67 W N 3.757 125.054 121.300 -0.005 0.000 2.469 67 W HA 0.408 5.067 4.660 -0.002 0.000 0.320 67 W C -0.040 176.452 176.519 -0.045 0.000 1.086 67 W CA -0.588 56.751 57.345 -0.010 0.000 1.211 67 W CB 1.137 30.599 29.460 0.005 0.000 1.298 67 W HN 0.223 nan 8.180 nan 0.000 0.525 68 M N 4.740 124.468 119.600 0.214 0.000 2.393 68 M HA 0.592 5.072 4.480 -0.001 0.000 0.316 68 M C -0.373 176.003 176.300 0.126 0.000 1.087 68 M CA -1.121 54.230 55.300 0.086 0.000 0.937 68 M CB 1.587 34.160 32.600 -0.044 0.000 1.668 68 M HN 0.259 nan 8.290 nan 0.000 0.438 69 V N -0.598 119.357 119.914 0.069 0.000 3.158 69 V HA 0.854 4.974 4.120 -0.001 0.000 0.311 69 V C -0.834 175.268 176.094 0.013 0.000 1.181 69 V CA -0.801 61.530 62.300 0.052 0.000 1.054 69 V CB 1.904 33.758 31.823 0.052 0.000 1.085 69 V HN 0.934 nan 8.190 nan 0.000 0.446 70 E N 0.875 121.077 120.200 0.003 0.000 6.582 70 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 70 E C 0.804 177.390 176.600 -0.024 0.000 1.234 70 E CA 0.850 57.248 56.400 -0.004 0.000 1.476 70 E CB -1.207 28.499 29.700 0.011 0.000 0.955 70 E HN 1.811 nan 8.360 nan 0.000 0.300 71 S N 3.764 119.430 115.700 -0.057 0.000 2.372 71 S HA -0.243 4.227 4.470 -0.001 0.000 0.227 71 S C 1.843 176.410 174.600 -0.054 0.000 1.044 71 S CA 1.567 59.710 58.200 -0.096 0.000 1.050 71 S CB -0.258 62.849 63.200 -0.155 0.000 0.901 71 S HN 0.552 nan 8.310 nan 0.000 0.447 72 L N 0.856 122.067 121.223 -0.020 0.000 2.418 72 L HA 0.225 4.564 4.340 -0.001 0.000 0.218 72 L C 2.955 179.838 176.870 0.021 0.000 1.125 72 L CA 0.588 55.426 54.840 -0.002 0.000 0.835 72 L CB -0.631 41.434 42.059 0.011 0.000 0.953 72 L HN 0.479 nan 8.230 nan 0.000 0.454 73 A N 0.685 123.520 122.820 0.024 0.000 1.897 73 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 73 A C 2.155 179.772 177.584 0.056 0.000 1.181 73 A CA 1.151 53.213 52.037 0.042 0.000 0.620 73 A CB -0.381 18.635 19.000 0.028 0.000 0.821 73 A HN 0.287 nan 8.150 nan 0.000 0.443 74 I N -0.112 120.472 120.570 0.022 0.000 2.142 74 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 74 I C 3.009 179.169 176.117 0.071 0.000 1.078 74 I CA 1.093 62.412 61.300 0.031 0.000 1.343 74 I CB -0.417 37.569 38.000 -0.022 0.000 1.046 74 I HN 0.344 nan 8.210 nan 0.000 0.405 75 A N 0.829 123.657 122.820 0.014 0.000 1.883 75 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 75 A C 2.423 180.026 177.584 0.033 0.000 1.186 75 A CA 1.788 53.823 52.037 -0.002 0.000 0.624 75 A CB -0.684 18.294 19.000 -0.035 0.000 0.822 75 A HN 0.312 nan 8.150 nan 0.000 0.444 76 R N -2.311 118.223 120.500 0.057 0.000 2.081 76 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 76 R C 2.204 178.558 176.300 0.090 0.000 1.131 76 R CA 1.802 57.946 56.100 0.074 0.000 0.960 76 R CB -0.537 29.818 30.300 0.091 0.000 0.856 76 R HN 0.747 nan 8.270 nan 0.000 0.436 77 Y N 0.763 121.061 120.300 -0.003 0.000 2.181 77 Y HA -0.243 4.306 4.550 -0.001 0.000 0.288 77 Y C 2.181 178.072 175.900 -0.015 0.000 1.146 77 Y CA 1.517 59.610 58.100 -0.012 0.000 1.164 77 Y CB 0.014 38.468 38.460 -0.011 0.000 0.982 77 Y HN -0.070 nan 8.280 nan 0.000 0.515 78 M N 0.195 119.836 119.600 0.070 0.000 2.132 78 M HA -0.114 4.366 4.480 -0.001 0.000 0.263 78 M C 2.513 178.804 176.300 -0.014 0.000 1.065 78 M CA 1.599 56.906 55.300 0.011 0.000 1.122 78 M CB -1.824 30.812 32.600 0.060 0.000 1.365 78 M HN 0.476 nan 8.290 nan 0.000 0.411 79 A N 0.225 123.035 122.820 -0.017 0.000 1.902 79 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 79 A C 2.264 179.811 177.584 -0.061 0.000 1.181 79 A CA 2.144 54.173 52.037 -0.014 0.000 0.623 79 A CB -0.556 18.444 19.000 0.000 0.000 0.818 79 A HN 0.395 nan 8.150 nan 0.000 0.443 80 K N 0.485 120.821 120.400 -0.107 0.000 2.002 80 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 80 K C 2.007 178.417 176.600 -0.316 0.000 1.048 80 K CA 2.207 58.397 56.287 -0.162 0.000 0.930 80 K CB -0.392 32.018 32.500 -0.149 0.000 0.714 80 K HN 0.378 nan 8.250 nan 0.000 0.438 81 K N -0.675 119.463 120.400 -0.435 0.000 2.160 81 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 81 K C 0.727 176.845 176.600 -0.804 0.000 1.047 81 K CA 1.597 57.516 56.287 -0.612 0.000 0.930 81 K CB -0.110 31.991 32.500 -0.665 0.000 0.720 81 K HN 0.426 nan 8.250 nan 0.000 0.450 82 H N -0.850 117.989 119.070 -0.386 0.000 2.488 82 H HA 0.079 4.636 4.556 0.000 0.000 0.294 82 H C -0.564 174.641 175.328 -0.205 0.000 1.088 82 H CA -0.082 55.778 56.048 -0.314 0.000 1.086 82 H CB 0.290 29.962 29.762 -0.150 0.000 1.569 82 H HN 0.301 nan 8.280 nan 0.000 0.548 83 H N -0.307 118.759 119.070 -0.007 0.000 2.839 83 H HA -0.151 4.402 4.556 -0.004 0.000 0.298 83 H C 0.685 176.022 175.328 0.016 0.000 1.224 83 H CA 0.779 56.824 56.048 -0.005 0.000 1.144 83 H CB -2.004 27.755 29.762 -0.007 0.000 1.372 83 H HN 0.503 nan 8.280 nan 0.000 0.408 84 M N -0.158 119.486 119.600 0.074 0.000 2.589 84 M HA 0.180 4.659 4.480 -0.001 0.000 0.344 84 M C 0.857 177.190 176.300 0.056 0.000 1.168 84 M CA 0.100 55.435 55.300 0.059 0.000 0.956 84 M CB 0.524 33.145 32.600 0.035 0.000 1.370 84 M HN -0.004 nan 8.290 nan 0.000 0.518 85 M N 0.700 120.344 119.600 0.074 0.000 2.685 85 M HA 0.365 4.845 4.480 -0.001 0.000 0.355 85 M C 0.460 176.859 176.300 0.166 0.000 1.197 85 M CA 0.020 55.394 55.300 0.123 0.000 0.947 85 M CB -0.046 32.640 32.600 0.143 0.000 1.346 85 M HN 0.356 nan 8.290 nan 0.000 0.516 86 G N -0.019 108.851 108.800 0.115 0.000 2.716 86 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.686 86 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.686 86 G C 0.401 175.357 174.900 0.093 0.000 1.337 86 G CA -0.374 44.792 45.100 0.110 0.000 0.829 86 G HN 0.518 nan 8.290 nan 0.000 0.599 87 G N -0.574 108.268 108.800 0.070 0.000 3.159 87 G HA2 0.612 4.571 3.960 -0.001 0.000 0.232 87 G HA3 0.612 4.571 3.960 -0.001 0.000 0.232 87 G C 0.775 175.699 174.900 0.039 0.000 1.116 87 G CA 1.668 46.795 45.100 0.044 0.000 0.767 87 G HN 1.912 nan 8.290 nan 0.000 0.547 88 T N -3.836 110.756 114.554 0.064 0.000 2.887 88 T HA 0.458 4.808 4.350 -0.001 0.000 0.292 88 T C 0.524 175.291 174.700 0.112 0.000 1.087 88 T CA -0.479 61.660 62.100 0.065 0.000 1.009 88 T CB 2.547 71.451 68.868 0.060 0.000 1.203 88 T HN -0.075 nan 8.240 nan 0.000 0.518 89 E N -0.109 120.154 120.200 0.106 0.000 2.204 89 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 89 E C 1.830 178.574 176.600 0.241 0.000 0.990 89 E CA 1.020 57.525 56.400 0.175 0.000 0.821 89 E CB 0.111 29.881 29.700 0.116 0.000 0.750 89 E HN 0.755 nan 8.360 nan 0.000 0.477 90 E N 0.541 120.843 120.200 0.170 0.000 2.112 90 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 90 E C 1.622 178.335 176.600 0.189 0.000 0.979 90 E CA 0.600 57.111 56.400 0.185 0.000 0.814 90 E CB 0.199 29.973 29.700 0.122 0.000 0.762 90 E HN 0.295 nan 8.360 nan 0.000 0.460 91 E N -0.209 120.078 120.200 0.144 0.000 2.072 91 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 91 E C 1.931 178.600 176.600 0.116 0.000 0.985 91 E CA 0.975 57.439 56.400 0.106 0.000 0.801 91 E CB -0.268 29.486 29.700 0.089 0.000 0.750 91 E HN 0.299 nan 8.360 nan 0.000 0.452 92 Y N 0.819 121.148 120.300 0.049 0.000 2.128 92 Y HA -0.359 4.193 4.550 0.002 0.000 0.284 92 Y C 2.160 178.089 175.900 0.048 0.000 1.154 92 Y CA 2.022 60.148 58.100 0.043 0.000 1.149 92 Y CB -0.768 37.724 38.460 0.054 0.000 0.976 92 Y HN 0.142 nan 8.280 nan 0.000 0.505 93 Y N 1.006 121.225 120.300 -0.135 0.000 2.128 93 Y HA -0.303 4.246 4.550 -0.002 0.000 0.284 93 Y C 2.244 178.046 175.900 -0.164 0.000 1.154 93 Y CA 2.192 60.169 58.100 -0.206 0.000 1.149 93 Y CB -0.669 37.752 38.460 -0.065 0.000 0.976 93 Y HN 0.153 nan 8.280 nan 0.000 0.505 94 N N 0.122 118.561 118.700 -0.436 0.000 2.244 94 N HA -0.154 4.585 4.740 -0.001 0.000 0.183 94 N C 1.915 177.224 175.510 -0.336 0.000 1.016 94 N CA 1.477 54.251 53.050 -0.461 0.000 0.866 94 N CB -0.314 38.074 38.487 -0.164 0.000 0.980 94 N HN 0.329 nan 8.380 nan 0.000 0.430 95 V N 2.181 121.956 119.914 -0.231 0.000 2.255 95 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 95 V C 2.256 178.208 176.094 -0.236 0.000 1.051 95 V CA 1.553 63.750 62.300 -0.171 0.000 1.018 95 V CB -0.354 31.426 31.823 -0.072 0.000 0.641 95 V HN 0.235 nan 8.190 nan 0.000 0.445 96 E N 0.018 120.011 120.200 -0.345 0.000 2.110 96 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 96 E C 2.161 178.589 176.600 -0.286 0.000 0.988 96 E CA 1.215 57.427 56.400 -0.313 0.000 0.804 96 E CB -0.251 29.213 29.700 -0.394 0.000 0.745 96 E HN 0.616 nan 8.360 nan 0.000 0.458 97 K N 0.716 120.855 120.400 -0.435 0.000 1.991 97 K HA -0.149 4.171 4.320 -0.001 0.000 0.212 97 K C 2.161 178.624 176.600 -0.229 0.000 1.049 97 K CA 0.910 56.973 56.287 -0.373 0.000 0.932 97 K CB -0.153 31.992 32.500 -0.591 0.000 0.717 97 K HN 0.047 nan 8.250 nan 0.000 0.441 98 L N 1.813 122.899 121.223 -0.227 0.000 2.042 98 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 98 L C 2.174 178.960 176.870 -0.141 0.000 1.076 98 L CA 1.574 56.312 54.840 -0.170 0.000 0.749 98 L CB -0.770 41.189 42.059 -0.167 0.000 0.893 98 L HN 0.353 nan 8.230 nan 0.000 0.432 99 I N -0.369 120.121 120.570 -0.135 0.000 2.163 99 I HA -0.256 3.914 4.170 -0.001 0.000 0.243 99 I C 2.547 178.619 176.117 -0.076 0.000 1.085 99 I CA 1.382 62.623 61.300 -0.098 0.000 1.347 99 I CB -0.759 37.190 38.000 -0.084 0.000 1.044 99 I HN 0.337 nan 8.210 nan 0.000 0.408 100 G N -0.318 108.434 108.800 -0.081 0.000 2.422 100 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 100 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 100 G C 1.561 176.435 174.900 -0.042 0.000 1.146 100 G CA 0.489 45.560 45.100 -0.048 0.000 0.769 100 G HN 0.404 nan 8.290 nan 0.000 0.547 101 Q N 0.161 119.919 119.800 -0.070 0.000 2.046 101 Q HA 0.060 4.400 4.340 -0.001 0.000 0.200 101 Q C 3.052 179.007 176.000 -0.074 0.000 0.975 101 Q CA 1.248 57.010 55.803 -0.069 0.000 0.836 101 Q CB -0.292 28.394 28.738 -0.086 0.000 0.896 101 Q HN 0.450 nan 8.270 nan 0.000 0.428 102 A N 1.314 124.078 122.820 -0.094 0.000 1.908 102 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 102 A C 1.942 179.473 177.584 -0.088 0.000 1.181 102 A CA 1.475 53.448 52.037 -0.107 0.000 0.627 102 A CB -0.413 18.515 19.000 -0.119 0.000 0.818 102 A HN 0.239 nan 8.150 nan 0.000 0.445 103 E N -0.080 120.092 120.200 -0.045 0.000 2.150 103 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 103 E C 1.371 178.030 176.600 0.098 0.000 0.985 103 E CA 1.166 57.572 56.400 0.009 0.000 0.814 103 E CB -0.303 29.446 29.700 0.083 0.000 0.752 103 E HN 0.553 nan 8.360 nan 0.000 0.466 104 D N 0.631 121.064 120.400 0.056 0.000 2.117 104 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 104 D C 1.962 178.273 176.300 0.018 0.000 0.987 104 D CA 0.431 54.468 54.000 0.061 0.000 0.829 104 D CB -0.194 40.613 40.800 0.011 0.000 0.961 104 D HN 0.083 nan 8.370 nan 0.000 0.460 105 L N 1.153 122.348 121.223 -0.046 0.000 2.017 105 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 105 L C 2.037 178.833 176.870 -0.123 0.000 1.073 105 L CA 1.780 56.570 54.840 -0.084 0.000 0.745 105 L CB -0.755 41.234 42.059 -0.116 0.000 0.894 105 L HN -0.150 nan 8.230 nan 0.000 0.432 106 E N -1.018 119.057 120.200 -0.208 0.000 2.097 106 E HA -0.254 4.095 4.350 -0.001 0.000 0.196 106 E C 2.249 178.417 176.600 -0.720 0.000 1.000 106 E CA 1.563 57.699 56.400 -0.441 0.000 0.804 106 E CB -0.203 29.185 29.700 -0.520 0.000 0.740 106 E HN 0.594 nan 8.360 nan 0.000 0.454 107 H N -0.126 118.743 119.070 -0.335 0.000 2.423 107 H HA -0.054 4.501 4.556 -0.001 0.000 0.297 107 H C 1.837 177.124 175.328 -0.069 0.000 1.075 107 H CA 1.427 57.384 56.048 -0.152 0.000 1.342 107 H CB 0.246 30.009 29.762 0.002 0.000 1.395 107 H HN 0.210 nan 8.280 nan 0.000 0.530 108 E N 0.560 120.772 120.200 0.020 0.000 2.051 108 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 108 E C 2.168 178.766 176.600 -0.004 0.000 0.991 108 E CA 0.717 57.123 56.400 0.011 0.000 0.799 108 E CB -0.786 28.907 29.700 -0.012 0.000 0.748 108 E HN 0.552 nan 8.360 nan 0.000 0.449 109 Y N 0.754 120.952 120.300 -0.171 0.000 2.165 109 Y HA -0.281 4.269 4.550 -0.001 0.000 0.286 109 Y C 2.099 177.962 175.900 -0.061 0.000 1.155 109 Y CA 1.637 59.638 58.100 -0.165 0.000 1.164 109 Y CB -0.723 37.593 38.460 -0.240 0.000 0.978 109 Y HN 0.100 nan 8.280 nan 0.000 0.513 110 Y N 0.476 120.646 120.300 -0.217 0.000 2.256 110 Y HA -0.256 4.294 4.550 -0.001 0.000 0.288 110 Y C 2.301 178.070 175.900 -0.218 0.000 1.155 110 Y CA 0.947 58.882 58.100 -0.276 0.000 1.203 110 Y CB -0.224 38.189 38.460 -0.078 0.000 0.980 110 Y HN 0.095 nan 8.280 nan 0.000 0.530 111 K N -0.206 120.205 120.400 0.018 0.000 2.360 111 K HA -0.149 4.171 4.320 -0.001 0.000 0.201 111 K C 1.855 178.415 176.600 -0.068 0.000 1.046 111 K CA 1.669 57.952 56.287 -0.007 0.000 0.940 111 K CB -0.254 32.248 32.500 0.004 0.000 0.748 111 K HN 0.383 nan 8.250 nan 0.000 0.465 112 T N -2.137 112.321 114.554 -0.159 0.000 3.040 112 T HA 0.200 4.549 4.350 -0.001 0.000 0.250 112 T C 0.679 175.267 174.700 -0.187 0.000 1.058 112 T CA -0.307 61.693 62.100 -0.168 0.000 0.988 112 T CB 0.117 68.867 68.868 -0.197 0.000 0.993 112 T HN -0.086 nan 8.240 nan 0.000 0.519 113 L N 1.204 122.294 121.223 -0.221 0.000 2.439 113 L HA 0.441 4.780 4.340 -0.001 0.000 0.261 113 L C 0.791 177.613 176.870 -0.079 0.000 1.153 113 L CA -0.799 53.929 54.840 -0.187 0.000 0.808 113 L CB 0.330 42.254 42.059 -0.225 0.000 1.126 113 L HN 0.234 nan 8.230 nan 0.000 0.460 114 M N 1.180 120.758 119.600 -0.035 0.000 2.136 114 M HA -0.260 4.220 4.480 -0.001 0.000 0.194 114 M C -0.651 175.644 176.300 -0.008 0.000 0.337 114 M CA 1.165 56.470 55.300 0.008 0.000 0.385 114 M CB -1.336 31.293 32.600 0.049 0.000 1.066 114 M HN 0.474 nan 8.290 nan 0.000 0.943 115 K N 0.335 120.723 120.400 -0.021 0.000 2.340 115 K HA 0.660 4.979 4.320 -0.001 0.000 0.244 115 K C -2.097 174.492 176.600 -0.018 0.000 0.973 115 K CA -1.628 54.647 56.287 -0.020 0.000 0.828 115 K CB 1.607 34.092 32.500 -0.026 0.000 1.226 115 K HN -0.013 nan 8.250 nan 0.000 0.437 116 P HA -0.055 nan 4.420 nan 0.000 0.270 116 P C 0.576 177.869 177.300 -0.011 0.000 1.223 116 P CA 0.041 63.133 63.100 -0.015 0.000 0.785 116 P CB 0.579 32.270 31.700 -0.014 0.000 0.923 117 E N 1.680 121.875 120.200 -0.008 0.000 2.065 117 E HA -0.308 4.042 4.350 -0.001 0.000 0.201 117 E C 1.421 178.020 176.600 -0.002 0.000 1.016 117 E CA 1.718 58.116 56.400 -0.003 0.000 0.818 117 E CB -0.579 29.121 29.700 -0.000 0.000 0.749 117 E HN 0.670 nan 8.360 nan 0.000 0.453 118 E N 1.026 121.224 120.200 -0.003 0.000 2.031 118 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 118 E C 2.158 178.757 176.600 -0.002 0.000 0.994 118 E CA 1.271 57.671 56.400 -0.001 0.000 0.800 118 E CB -0.091 29.609 29.700 -0.001 0.000 0.752 118 E HN 0.176 nan 8.360 nan 0.000 0.447 119 E N 1.119 121.316 120.200 -0.005 0.000 2.085 119 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 119 E C 2.020 178.615 176.600 -0.010 0.000 0.994 119 E CA 1.059 57.455 56.400 -0.007 0.000 0.801 119 E CB -0.254 29.440 29.700 -0.009 0.000 0.743 119 E HN 0.283 nan 8.360 nan 0.000 0.453 120 K N 0.318 120.710 120.400 -0.013 0.000 2.103 120 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 120 K C 1.898 178.492 176.600 -0.010 0.000 1.048 120 K CA 1.350 57.626 56.287 -0.019 0.000 0.930 120 K CB 0.152 32.640 32.500 -0.019 0.000 0.716 120 K HN 0.034 nan 8.250 nan 0.000 0.444 121 Q N 0.506 120.305 119.800 -0.001 0.000 2.172 121 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 121 Q C 1.744 177.748 176.000 0.008 0.000 0.964 121 Q CA 0.953 56.761 55.803 0.007 0.000 0.855 121 Q CB -0.019 28.726 28.738 0.011 0.000 0.918 121 Q HN 0.326 nan 8.270 nan 0.000 0.444 122 K N 0.804 121.206 120.400 0.004 0.000 2.103 122 K HA 0.020 4.340 4.320 -0.001 0.000 0.204 122 K C 2.212 178.814 176.600 0.003 0.000 1.052 122 K CA 0.736 57.026 56.287 0.005 0.000 0.945 122 K CB -0.165 32.337 32.500 0.004 0.000 0.722 122 K HN 0.253 nan 8.250 nan 0.000 0.443 123 I N 0.939 121.507 120.570 -0.004 0.000 2.333 123 I HA -0.157 4.013 4.170 -0.001 0.000 0.246 123 I C 2.406 178.516 176.117 -0.012 0.000 1.106 123 I CA 0.625 61.919 61.300 -0.009 0.000 1.411 123 I CB -0.258 37.731 38.000 -0.019 0.000 1.082 123 I HN -0.046 nan 8.210 nan 0.000 0.420 124 I N 1.025 121.587 120.570 -0.013 0.000 2.118 124 I HA -0.391 3.779 4.170 -0.001 0.000 0.241 124 I C 2.661 178.777 176.117 -0.003 0.000 1.070 124 I CA 1.716 63.009 61.300 -0.012 0.000 1.327 124 I CB -0.359 37.641 38.000 0.000 0.000 1.034 124 I HN 0.202 nan 8.210 nan 0.000 0.405 125 K N 0.597 121.005 120.400 0.014 0.000 2.063 125 K HA -0.265 4.054 4.320 -0.001 0.000 0.208 125 K C 2.134 178.751 176.600 0.028 0.000 1.048 125 K CA 1.734 58.039 56.287 0.030 0.000 0.928 125 K CB -0.099 32.420 32.500 0.032 0.000 0.713 125 K HN 0.293 nan 8.250 nan 0.000 0.442 126 E N 0.840 121.050 120.200 0.016 0.000 2.031 126 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 126 E C 2.095 178.702 176.600 0.011 0.000 0.994 126 E CA 1.733 58.142 56.400 0.016 0.000 0.800 126 E CB -0.214 29.492 29.700 0.010 0.000 0.752 126 E HN 0.522 nan 8.360 nan 0.000 0.447 127 I N -1.213 119.353 120.570 -0.007 0.000 2.315 127 I HA -0.202 3.967 4.170 -0.001 0.000 0.248 127 I C 2.240 178.331 176.117 -0.044 0.000 1.117 127 I CA 1.059 62.344 61.300 -0.024 0.000 1.404 127 I CB -0.394 37.584 38.000 -0.037 0.000 1.071 127 I HN 0.063 nan 8.210 nan 0.000 0.419 128 L N 1.132 122.319 121.223 -0.059 0.000 2.275 128 L HA -0.108 4.232 4.340 -0.001 0.000 0.215 128 L C 1.271 178.215 176.870 0.123 0.000 1.119 128 L CA 1.501 56.285 54.840 -0.093 0.000 0.790 128 L CB -0.758 41.256 42.059 -0.075 0.000 0.919 128 L HN 0.395 nan 8.230 nan 0.000 0.443 129 N N -0.907 117.855 118.700 0.103 0.000 2.230 129 N HA 0.086 4.825 4.740 -0.001 0.000 0.202 129 N C 0.823 176.386 175.510 0.089 0.000 1.119 129 N CA 0.312 53.435 53.050 0.122 0.000 0.851 129 N CB 0.831 39.374 38.487 0.094 0.000 0.990 129 N HN 0.226 nan 8.380 nan 0.000 0.497 130 G N 0.306 109.146 108.800 0.066 0.000 2.844 130 G HA2 0.091 4.051 3.960 -0.001 0.000 0.204 130 G HA3 0.091 4.051 3.960 -0.001 0.000 0.204 130 G C 0.671 175.598 174.900 0.045 0.000 1.815 130 G CA -0.161 44.968 45.100 0.048 0.000 0.739 130 G HN -0.058 nan 8.290 nan 0.000 0.807 131 K N 0.082 120.495 120.400 0.021 0.000 2.217 131 K HA 0.073 4.392 4.320 -0.001 0.000 0.202 131 K C 2.495 179.096 176.600 0.001 0.000 1.051 131 K CA 0.560 56.855 56.287 0.013 0.000 0.952 131 K CB -0.112 32.391 32.500 0.004 0.000 0.736 131 K HN 0.135 nan 8.250 nan 0.000 0.453 132 V N 2.281 122.181 119.914 -0.023 0.000 2.220 132 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 132 V C -0.936 175.159 176.094 0.002 0.000 1.049 132 V CA 2.020 64.274 62.300 -0.077 0.000 1.003 132 V CB -1.167 30.520 31.823 -0.227 0.000 0.634 132 V HN 0.254 nan 8.190 nan 0.000 0.444 133 P HA -0.102 nan 4.420 nan 0.000 0.218 133 P C 1.880 179.283 177.300 0.173 0.000 1.148 133 P CA 1.409 64.686 63.100 0.296 0.000 0.822 133 P CB -0.127 31.808 31.700 0.391 0.000 0.784 134 V N 0.166 120.143 119.914 0.105 0.000 2.343 134 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 134 V C 2.775 178.888 176.094 0.032 0.000 1.051 134 V CA 1.614 63.955 62.300 0.069 0.000 1.036 134 V CB -1.185 30.667 31.823 0.048 0.000 0.654 134 V HN 0.026 nan 8.190 nan 0.000 0.451 135 L N -0.994 120.228 121.223 -0.002 0.000 2.072 135 L HA -0.110 4.230 4.340 -0.001 0.000 0.205 135 L C 2.379 179.196 176.870 -0.088 0.000 1.079 135 L CA 1.198 56.012 54.840 -0.042 0.000 0.752 135 L CB -0.464 41.562 42.059 -0.055 0.000 0.906 135 L HN 0.281 nan 8.230 nan 0.000 0.436 136 L N -0.374 120.764 121.223 -0.142 0.000 2.079 136 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 136 L C 2.208 178.957 176.870 -0.202 0.000 1.081 136 L CA 1.123 55.765 54.840 -0.329 0.000 0.752 136 L CB -0.604 41.030 42.059 -0.709 0.000 0.896 136 L HN 0.292 nan 8.230 nan 0.000 0.433 137 D N 0.151 120.560 120.400 0.014 0.000 2.117 137 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 137 D C 2.268 178.595 176.300 0.045 0.000 0.987 137 D CA 1.236 55.313 54.000 0.128 0.000 0.829 137 D CB -0.067 40.827 40.800 0.157 0.000 0.961 137 D HN 0.306 nan 8.370 nan 0.000 0.460 138 I N 0.529 121.104 120.570 0.007 0.000 2.226 138 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 138 I C 2.319 178.414 176.117 -0.038 0.000 1.100 138 I CA 0.715 62.008 61.300 -0.011 0.000 1.374 138 I CB -0.107 37.883 38.000 -0.017 0.000 1.057 138 I HN -0.050 nan 8.210 nan 0.000 0.413 139 I N -0.260 120.266 120.570 -0.073 0.000 2.179 139 I HA -0.332 3.838 4.170 -0.001 0.000 0.242 139 I C 2.714 178.782 176.117 -0.083 0.000 1.088 139 I CA 1.125 62.362 61.300 -0.106 0.000 1.357 139 I CB -0.453 37.453 38.000 -0.156 0.000 1.051 139 I HN 0.351 nan 8.210 nan 0.000 0.409 140 C N 0.774 120.045 119.300 -0.049 0.000 2.376 140 C HA -0.192 4.268 4.460 -0.001 0.000 0.275 140 C C 2.813 177.813 174.990 0.015 0.000 1.200 140 C CA 1.081 60.107 59.018 0.013 0.000 1.756 140 C CB -0.992 26.814 27.740 0.111 0.000 2.050 140 C HN 0.491 nan 8.230 nan 0.000 0.460 141 E N 0.447 120.657 120.200 0.017 0.000 2.106 141 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 141 E C 2.312 178.910 176.600 -0.003 0.000 0.984 141 E CA 1.103 57.511 56.400 0.014 0.000 0.806 141 E CB -0.542 29.169 29.700 0.019 0.000 0.750 141 E HN 0.599 nan 8.360 nan 0.000 0.458 142 S N 1.234 116.919 115.700 -0.025 0.000 2.359 142 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 142 S C 2.159 176.733 174.600 -0.043 0.000 1.035 142 S CA 0.818 58.991 58.200 -0.044 0.000 1.018 142 S CB -0.252 62.900 63.200 -0.080 0.000 0.876 142 S HN 0.196 nan 8.310 nan 0.000 0.448 143 L N 1.191 122.385 121.223 -0.049 0.000 2.046 143 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 143 L C 2.449 179.322 176.870 0.006 0.000 1.077 143 L CA 1.258 56.078 54.840 -0.032 0.000 0.747 143 L CB -0.537 41.498 42.059 -0.039 0.000 0.896 143 L HN 0.269 nan 8.230 nan 0.000 0.432 144 K N 0.208 120.615 120.400 0.012 0.000 2.103 144 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 144 K C 1.946 178.557 176.600 0.018 0.000 1.048 144 K CA 1.472 57.772 56.287 0.021 0.000 0.930 144 K CB -0.227 32.288 32.500 0.024 0.000 0.716 144 K HN 0.303 nan 8.250 nan 0.000 0.444 145 A N 1.125 123.952 122.820 0.012 0.000 2.238 145 A HA 0.010 4.329 4.320 -0.001 0.000 0.208 145 A C 0.983 178.576 177.584 0.015 0.000 1.177 145 A CA 0.013 52.059 52.037 0.015 0.000 0.804 145 A CB -0.012 18.997 19.000 0.016 0.000 0.823 145 A HN 0.169 nan 8.150 nan 0.000 0.482 146 S N 0.137 115.844 115.700 0.012 0.000 2.568 146 S HA 0.180 4.649 4.470 -0.001 0.000 0.282 146 S C 1.608 176.221 174.600 0.022 0.000 1.338 146 S CA 0.451 58.660 58.200 0.016 0.000 1.045 146 S CB 0.587 63.800 63.200 0.022 0.000 0.873 146 S HN 0.668 nan 8.310 nan 0.000 0.516 147 T N 1.827 116.395 114.554 0.023 0.000 3.118 147 T HA 0.342 4.691 4.350 -0.001 0.000 0.260 147 T C 0.841 175.554 174.700 0.022 0.000 1.139 147 T CA 0.399 62.513 62.100 0.023 0.000 1.085 147 T CB -0.246 68.636 68.868 0.024 0.000 0.934 147 T HN 0.710 nan 8.240 nan 0.000 0.518 148 G N -0.514 108.301 108.800 0.024 0.000 3.021 148 G HA2 0.552 4.511 3.960 -0.001 0.000 0.290 148 G HA3 0.552 4.511 3.960 -0.001 0.000 0.290 148 G C 0.607 175.525 174.900 0.030 0.000 1.291 148 G CA -0.104 45.010 45.100 0.024 0.000 0.834 148 G HN 0.176 nan 8.290 nan 0.000 0.564 149 K N -0.993 119.423 120.400 0.027 0.000 2.400 149 K HA 0.578 4.897 4.320 -0.001 0.000 0.194 149 K C 1.140 177.768 176.600 0.047 0.000 1.033 149 K CA 0.566 56.871 56.287 0.029 0.000 1.021 149 K CB -0.554 31.953 32.500 0.011 0.000 0.808 149 K HN 0.373 nan 8.250 nan 0.000 0.505 150 L N -1.935 119.322 121.223 0.056 0.000 2.492 150 L HA 0.560 4.900 4.340 -0.001 0.000 0.263 150 L C 2.165 179.129 176.870 0.157 0.000 1.062 150 L CA -0.350 54.557 54.840 0.111 0.000 0.817 150 L CB 1.283 43.374 42.059 0.053 0.000 1.441 150 L HN 0.157 nan 8.230 nan 0.000 0.493 151 A N 0.296 123.242 122.820 0.209 0.000 1.892 151 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 151 A C 0.704 178.292 177.584 0.007 0.000 1.188 151 A CA 1.475 53.536 52.037 0.041 0.000 0.631 151 A CB -0.346 18.632 19.000 -0.037 0.000 0.822 151 A HN 0.317 nan 8.150 nan 0.000 0.447 152 V N -1.384 118.543 119.914 0.022 0.000 2.482 152 V HA 0.610 4.729 4.120 -0.001 0.000 0.295 152 V C 0.715 176.824 176.094 0.025 0.000 1.026 152 V CA -0.373 61.932 62.300 0.009 0.000 0.856 152 V CB 0.237 32.055 31.823 -0.008 0.000 1.001 152 V HN 1.398 nan 8.190 nan 0.000 0.424 153 G N 4.665 113.480 108.800 0.025 0.000 2.564 153 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.273 153 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.273 153 G C 0.221 175.137 174.900 0.027 0.000 1.242 153 G CA 0.859 45.975 45.100 0.026 0.000 0.951 153 G HN 0.781 nan 8.290 nan 0.000 0.564 154 D N -0.023 120.389 120.400 0.021 0.000 2.441 154 D HA 0.241 4.880 4.640 -0.001 0.000 0.210 154 D C 0.578 176.885 176.300 0.012 0.000 1.102 154 D CA 0.395 54.404 54.000 0.016 0.000 0.840 154 D CB 0.133 40.940 40.800 0.011 0.000 0.990 154 D HN 0.304 nan 8.370 nan 0.000 0.505 155 K N 0.142 120.552 120.400 0.017 0.000 2.281 155 K HA 0.407 4.726 4.320 -0.001 0.000 0.242 155 K C -0.402 176.211 176.600 0.021 0.000 0.971 155 K CA -1.047 55.249 56.287 0.015 0.000 0.834 155 K CB 1.640 34.151 32.500 0.019 0.000 1.181 155 K HN -0.249 nan 8.250 nan 0.000 0.435 156 V N 2.072 121.995 119.914 0.016 0.000 2.617 156 V HA 0.075 4.194 4.120 -0.001 0.000 0.304 156 V C 0.779 176.889 176.094 0.027 0.000 1.040 156 V CA 0.361 62.671 62.300 0.016 0.000 1.149 156 V CB 0.099 31.923 31.823 0.002 0.000 0.914 156 V HN 1.016 nan 8.190 nan 0.000 0.487 157 T N 1.881 116.452 114.554 0.029 0.000 2.865 157 T HA 0.478 4.828 4.350 -0.001 0.000 0.294 157 T C 0.489 175.196 174.700 0.012 0.000 1.119 157 T CA -0.743 61.373 62.100 0.026 0.000 1.007 157 T CB 1.421 70.306 68.868 0.028 0.000 1.225 157 T HN 0.244 nan 8.240 nan 0.000 0.515 158 L N 1.454 122.680 121.223 0.005 0.000 2.129 158 L HA 0.065 4.405 4.340 -0.001 0.000 0.212 158 L C 2.734 179.590 176.870 -0.022 0.000 1.087 158 L CA 2.592 57.425 54.840 -0.012 0.000 0.757 158 L CB -1.456 40.598 42.059 -0.008 0.000 0.896 158 L HN 0.949 nan 8.230 nan 0.000 0.434 159 A N -0.976 121.828 122.820 -0.026 0.000 1.940 159 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 159 A C 2.020 179.583 177.584 -0.035 0.000 1.176 159 A CA 1.895 53.901 52.037 -0.052 0.000 0.631 159 A CB -0.765 18.191 19.000 -0.073 0.000 0.814 159 A HN 0.557 nan 8.150 nan 0.000 0.446 160 D N 0.114 120.535 120.400 0.036 0.000 2.123 160 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 160 D C 1.974 178.335 176.300 0.103 0.000 0.992 160 D CA 1.526 55.618 54.000 0.154 0.000 0.833 160 D CB -0.253 40.640 40.800 0.155 0.000 0.954 160 D HN 0.515 nan 8.370 nan 0.000 0.455 161 L N 0.381 121.618 121.223 0.022 0.000 2.095 161 L HA -0.073 4.267 4.340 -0.001 0.000 0.204 161 L C 2.667 179.511 176.870 -0.044 0.000 1.080 161 L CA 0.366 55.199 54.840 -0.012 0.000 0.759 161 L CB -0.514 41.520 42.059 -0.040 0.000 0.914 161 L HN -0.121 nan 8.230 nan 0.000 0.439 162 V N 0.407 120.287 119.914 -0.057 0.000 2.332 162 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 162 V C 2.470 178.500 176.094 -0.107 0.000 1.055 162 V CA 1.718 63.968 62.300 -0.083 0.000 1.038 162 V CB -0.429 31.349 31.823 -0.076 0.000 0.651 162 V HN 0.304 nan 8.190 nan 0.000 0.450 163 L N 0.951 122.113 121.223 -0.102 0.000 1.994 163 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 163 L C 2.332 179.134 176.870 -0.113 0.000 1.071 163 L CA 2.297 57.053 54.840 -0.140 0.000 0.745 163 L CB -0.714 41.207 42.059 -0.230 0.000 0.892 163 L HN 0.481 nan 8.230 nan 0.000 0.431 164 I N -2.248 118.299 120.570 -0.038 0.000 2.208 164 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 164 I C 2.426 178.468 176.117 -0.124 0.000 1.097 164 I CA 1.510 62.787 61.300 -0.038 0.000 1.363 164 I CB -1.247 36.763 38.000 0.017 0.000 1.051 164 I HN 0.216 nan 8.210 nan 0.000 0.413 165 A N 1.544 124.270 122.820 -0.156 0.000 1.908 165 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 165 A C 2.405 179.715 177.584 -0.458 0.000 1.181 165 A CA 2.305 54.172 52.037 -0.283 0.000 0.627 165 A CB -1.088 17.769 19.000 -0.238 0.000 0.818 165 A HN 0.378 nan 8.150 nan 0.000 0.445 166 V N 0.405 120.126 119.914 -0.322 0.000 2.548 166 V HA -0.165 3.954 4.120 -0.001 0.000 0.249 166 V C 2.331 178.267 176.094 -0.263 0.000 1.055 166 V CA 1.254 63.369 62.300 -0.309 0.000 1.065 166 V CB -0.632 31.065 31.823 -0.210 0.000 0.681 166 V HN 0.487 nan 8.190 nan 0.000 0.462 167 I N 0.565 121.007 120.570 -0.213 0.000 2.315 167 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 167 I C 2.223 178.251 176.117 -0.147 0.000 1.117 167 I CA 1.466 62.666 61.300 -0.166 0.000 1.404 167 I CB -1.268 36.650 38.000 -0.137 0.000 1.071 167 I HN 0.319 nan 8.210 nan 0.000 0.419 168 D N -0.080 120.213 120.400 -0.179 0.000 2.144 168 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 168 D C 2.147 178.363 176.300 -0.141 0.000 0.984 168 D CA 1.272 55.183 54.000 -0.148 0.000 0.834 168 D CB -0.405 40.294 40.800 -0.168 0.000 0.955 168 D HN 0.508 nan 8.370 nan 0.000 0.465 169 H N -0.440 118.427 119.070 -0.338 0.000 2.357 169 H HA -0.038 4.517 4.556 -0.001 0.000 0.301 169 H C 2.186 177.279 175.328 -0.393 0.000 1.082 169 H CA 0.606 56.276 56.048 -0.631 0.000 1.342 169 H CB 0.284 29.312 29.762 -1.222 0.000 1.389 169 H HN -0.048 nan 8.280 nan 0.000 0.511 170 V N 0.814 120.642 119.914 -0.143 0.000 2.287 170 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 170 V C 2.716 178.787 176.094 -0.038 0.000 1.053 170 V CA 2.275 64.510 62.300 -0.108 0.000 1.027 170 V CB -0.755 30.985 31.823 -0.140 0.000 0.646 170 V HN 0.704 nan 8.190 nan 0.000 0.447 171 T N -2.519 112.030 114.554 -0.008 0.000 2.867 171 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 171 T C 1.490 176.222 174.700 0.053 0.000 1.057 171 T CA 1.347 63.474 62.100 0.045 0.000 1.136 171 T CB -0.460 68.436 68.868 0.046 0.000 0.874 171 T HN 0.409 nan 8.240 nan 0.000 0.466 172 D N 1.467 121.894 120.400 0.045 0.000 2.221 172 D HA 0.006 4.646 4.640 -0.001 0.000 0.204 172 D C 1.954 178.313 176.300 0.099 0.000 0.982 172 D CA 0.722 54.771 54.000 0.082 0.000 0.857 172 D CB -0.180 40.692 40.800 0.120 0.000 0.934 172 D HN 0.429 nan 8.370 nan 0.000 0.475 173 L N -0.563 120.715 121.223 0.091 0.000 2.202 173 L HA 0.056 4.395 4.340 -0.001 0.000 0.205 173 L C 0.412 177.319 176.870 0.062 0.000 1.083 173 L CA 0.479 55.365 54.840 0.076 0.000 0.790 173 L CB 0.251 42.342 42.059 0.053 0.000 0.942 173 L HN -0.116 nan 8.230 nan 0.000 0.452 174 D N -0.645 119.801 120.400 0.077 0.000 2.354 174 D HA 0.065 4.704 4.640 -0.001 0.000 0.230 174 D C 0.293 176.685 176.300 0.152 0.000 1.361 174 D CA -0.323 53.754 54.000 0.128 0.000 0.992 174 D CB 1.294 42.213 40.800 0.199 0.000 1.409 174 D HN -0.146 nan 8.370 nan 0.000 0.573 175 K N 1.933 122.402 120.400 0.116 0.000 2.360 175 K HA -0.045 4.275 4.320 -0.001 0.000 0.201 175 K C 0.783 177.459 176.600 0.127 0.000 1.046 175 K CA 1.314 57.665 56.287 0.107 0.000 0.945 175 K CB 0.382 32.927 32.500 0.076 0.000 0.750 175 K HN 0.266 nan 8.250 nan 0.000 0.464 176 E N -0.694 119.591 120.200 0.142 0.000 2.481 176 E HA -0.035 4.315 4.350 -0.001 0.000 0.198 176 E C 1.017 177.711 176.600 0.157 0.000 1.027 176 E CA -0.033 56.441 56.400 0.124 0.000 0.900 176 E CB -0.035 29.713 29.700 0.080 0.000 0.993 176 E HN 0.290 nan 8.360 nan 0.000 0.482 177 F N 0.974 120.976 119.950 0.088 0.000 2.202 177 F HA -0.157 4.370 4.527 -0.001 0.000 0.301 177 F C 1.525 177.428 175.800 0.171 0.000 1.082 177 F CA 1.176 59.242 58.000 0.110 0.000 1.313 177 F CB 0.267 39.325 39.000 0.096 0.000 1.024 177 F HN -0.041 nan 8.300 nan 0.000 0.495 178 L N -0.588 120.816 121.223 0.302 0.000 2.640 178 L HA 0.139 4.478 4.340 -0.001 0.000 0.230 178 L C 0.589 177.659 176.870 0.332 0.000 1.123 178 L CA 0.164 55.217 54.840 0.354 0.000 0.900 178 L CB -0.570 41.680 42.059 0.319 0.000 1.146 178 L HN -0.251 nan 8.230 nan 0.000 0.484 179 T N 1.145 115.796 114.554 0.162 0.000 2.792 179 T HA 0.277 4.627 4.350 -0.001 0.000 0.286 179 T C 1.318 176.011 174.700 -0.011 0.000 0.970 179 T CA 0.938 63.073 62.100 0.059 0.000 1.187 179 T CB 0.145 69.029 68.868 0.026 0.000 0.915 179 T HN 0.584 nan 8.240 nan 0.000 0.529 180 G N 3.178 111.946 108.800 -0.053 0.000 2.168 180 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 180 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 180 G C 0.095 174.945 174.900 -0.085 0.000 0.997 180 G CA 0.393 45.446 45.100 -0.079 0.000 0.708 180 G HN 0.653 nan 8.290 nan 0.000 0.520 181 K N -1.788 118.588 120.400 -0.040 0.000 2.433 181 K HA 0.542 4.861 4.320 -0.001 0.000 0.252 181 K C 0.195 176.803 176.600 0.014 0.000 1.015 181 K CA -1.305 54.864 56.287 -0.197 0.000 0.860 181 K CB 1.390 33.623 32.500 -0.445 0.000 1.359 181 K HN 0.262 nan 8.250 nan 0.000 0.452 182 Y N -0.698 119.652 120.300 0.084 0.000 2.981 182 Y HA -0.212 4.338 4.550 -0.001 0.000 0.204 182 Y C -1.645 174.352 175.900 0.162 0.000 1.265 182 Y CA -0.563 57.586 58.100 0.082 0.000 0.941 182 Y CB -1.682 36.794 38.460 0.026 0.000 1.254 182 Y HN 0.574 nan 8.280 nan 0.000 0.469 183 P HA -0.228 nan 4.420 nan 0.000 0.216 183 P C 1.153 178.574 177.300 0.202 0.000 1.154 183 P CA 2.045 65.273 63.100 0.213 0.000 0.865 183 P CB 0.328 32.086 31.700 0.097 0.000 0.789 184 E N -0.612 119.682 120.200 0.156 0.000 2.153 184 E HA -0.099 4.251 4.350 -0.001 0.000 0.194 184 E C 2.158 178.828 176.600 0.115 0.000 0.988 184 E CA 0.753 57.224 56.400 0.119 0.000 0.811 184 E CB -0.908 28.845 29.700 0.089 0.000 0.746 184 E HN 0.324 nan 8.360 nan 0.000 0.466 185 I N 0.286 120.909 120.570 0.089 0.000 2.233 185 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 185 I C 2.168 178.291 176.117 0.010 0.000 1.093 185 I CA 0.967 62.265 61.300 -0.003 0.000 1.380 185 I CB -0.289 37.635 38.000 -0.127 0.000 1.067 185 I HN 0.228 nan 8.210 nan 0.000 0.413 186 H N 0.727 119.860 119.070 0.106 0.000 2.319 186 H HA -0.223 4.333 4.556 -0.001 0.000 0.299 186 H C 2.135 177.504 175.328 0.068 0.000 1.092 186 H CA 1.689 57.785 56.048 0.080 0.000 1.302 186 H CB -0.262 29.540 29.762 0.067 0.000 1.373 186 H HN 0.112 nan 8.280 nan 0.000 0.497 187 K N 0.626 121.147 120.400 0.201 0.000 2.097 187 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 187 K C 2.218 178.876 176.600 0.095 0.000 1.049 187 K CA 1.240 57.600 56.287 0.122 0.000 0.933 187 K CB -0.532 32.031 32.500 0.105 0.000 0.717 187 K HN 0.433 nan 8.250 nan 0.000 0.442 188 H N 0.079 119.167 119.070 0.030 0.000 2.353 188 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 188 H C 2.112 177.442 175.328 0.003 0.000 1.090 188 H CA 1.966 58.017 56.048 0.005 0.000 1.327 188 H CB 0.118 29.870 29.762 -0.017 0.000 1.383 188 H HN 0.215 nan 8.280 nan 0.000 0.508 189 R N 0.697 121.180 120.500 -0.027 0.000 2.075 189 R HA -0.110 4.229 4.340 -0.001 0.000 0.232 189 R C 2.417 178.668 176.300 -0.082 0.000 1.126 189 R CA 1.344 57.400 56.100 -0.074 0.000 0.963 189 R CB -0.144 30.176 30.300 0.033 0.000 0.858 189 R HN 0.442 nan 8.270 nan 0.000 0.435 190 E N 0.501 120.687 120.200 -0.023 0.000 2.026 190 E HA -0.258 4.091 4.350 -0.001 0.000 0.206 190 E C 1.526 178.092 176.600 -0.057 0.000 1.028 190 E CA 1.960 58.349 56.400 -0.017 0.000 0.845 190 E CB -0.098 29.611 29.700 0.015 0.000 0.772 190 E HN 0.370 nan 8.360 nan 0.000 0.462 191 N N 0.608 119.263 118.700 -0.076 0.000 2.137 191 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 191 N C 1.757 177.188 175.510 -0.132 0.000 1.017 191 N CA 0.901 53.897 53.050 -0.091 0.000 0.859 191 N CB -0.463 37.975 38.487 -0.082 0.000 1.002 191 N HN 0.192 nan 8.380 nan 0.000 0.428 192 L N 0.832 121.919 121.223 -0.226 0.000 2.044 192 L HA 0.034 4.373 4.340 -0.001 0.000 0.205 192 L C 1.929 178.738 176.870 -0.102 0.000 1.075 192 L CA 1.218 55.931 54.840 -0.210 0.000 0.747 192 L CB -0.619 41.244 42.059 -0.328 0.000 0.903 192 L HN 0.087 nan 8.230 nan 0.000 0.435 193 L N -0.403 120.773 121.223 -0.077 0.000 2.042 193 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 193 L C 2.691 179.545 176.870 -0.027 0.000 1.076 193 L CA 1.273 56.093 54.840 -0.034 0.000 0.749 193 L CB -1.194 40.853 42.059 -0.019 0.000 0.893 193 L HN 0.367 nan 8.230 nan 0.000 0.432 194 A N -0.925 121.875 122.820 -0.033 0.000 1.933 194 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 194 A C 2.537 180.107 177.584 -0.023 0.000 1.175 194 A CA 2.013 54.036 52.037 -0.023 0.000 0.628 194 A CB -0.612 18.374 19.000 -0.023 0.000 0.814 194 A HN 0.339 nan 8.150 nan 0.000 0.444 195 S N -1.331 114.348 115.700 -0.034 0.000 2.453 195 S HA 0.036 4.506 4.470 -0.001 0.000 0.231 195 S C 0.864 175.451 174.600 -0.021 0.000 1.005 195 S CA 1.059 59.243 58.200 -0.028 0.000 0.949 195 S CB -0.227 62.950 63.200 -0.038 0.000 0.774 195 S HN 0.446 nan 8.310 nan 0.000 0.510 196 S N 0.705 116.393 115.700 -0.021 0.000 2.389 196 S HA 0.478 4.947 4.470 -0.001 0.000 0.201 196 S C -2.294 172.305 174.600 -0.002 0.000 1.422 196 S CA -1.326 56.867 58.200 -0.013 0.000 1.216 196 S CB 0.996 64.185 63.200 -0.018 0.000 1.130 196 S HN 0.058 nan 8.310 nan 0.000 0.465 197 P HA -0.175 nan 4.420 nan 0.000 0.217 197 P C 1.388 178.701 177.300 0.021 0.000 1.158 197 P CA 1.372 64.477 63.100 0.008 0.000 0.887 197 P CB 0.126 31.829 31.700 0.005 0.000 0.792 198 R N -1.185 119.326 120.500 0.018 0.000 2.096 198 R HA -0.172 4.168 4.340 -0.001 0.000 0.240 198 R C 2.295 178.635 176.300 0.068 0.000 1.139 198 R CA 1.395 57.514 56.100 0.031 0.000 0.952 198 R CB -1.396 28.908 30.300 0.007 0.000 0.854 198 R HN 0.168 nan 8.270 nan 0.000 0.436 199 L N 0.494 121.746 121.223 0.049 0.000 2.056 199 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 199 L C 2.305 179.247 176.870 0.120 0.000 1.078 199 L CA 1.835 56.728 54.840 0.088 0.000 0.749 199 L CB -0.548 41.529 42.059 0.030 0.000 0.901 199 L HN 0.176 nan 8.230 nan 0.000 0.433 200 A N -0.371 122.486 122.820 0.061 0.000 1.883 200 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 200 A C 2.368 179.980 177.584 0.047 0.000 1.186 200 A CA 2.166 54.228 52.037 0.042 0.000 0.624 200 A CB -0.670 18.341 19.000 0.018 0.000 0.822 200 A HN 0.461 nan 8.150 nan 0.000 0.444 201 K N -1.235 119.198 120.400 0.056 0.000 2.009 201 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 201 K C 1.913 178.556 176.600 0.071 0.000 1.049 201 K CA 2.081 58.399 56.287 0.052 0.000 0.929 201 K CB -0.669 31.862 32.500 0.053 0.000 0.714 201 K HN 0.516 nan 8.250 nan 0.000 0.440 202 Y N 0.716 121.017 120.300 0.000 0.000 2.151 202 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 202 Y C 1.613 177.516 175.900 0.006 0.000 1.166 202 Y CA 1.984 60.089 58.100 0.009 0.000 1.163 202 Y CB -0.059 38.414 38.460 0.022 0.000 0.974 202 Y HN 0.068 nan 8.280 nan 0.000 0.511 203 L N -1.136 120.079 121.223 -0.012 0.000 2.131 203 L HA -0.158 4.182 4.340 -0.001 0.000 0.206 203 L C 2.821 179.629 176.870 -0.104 0.000 1.087 203 L CA 1.244 56.028 54.840 -0.093 0.000 0.767 203 L CB -0.753 41.322 42.059 0.027 0.000 0.917 203 L HN 0.226 nan 8.230 nan 0.000 0.441 204 S N -0.486 115.180 115.700 -0.056 0.000 2.359 204 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 204 S C 0.858 175.416 174.600 -0.070 0.000 1.035 204 S CA 1.057 59.229 58.200 -0.047 0.000 1.018 204 S CB -0.300 62.887 63.200 -0.023 0.000 0.876 204 S HN 0.315 nan 8.310 nan 0.000 0.448 205 D N 0.000 120.344 120.400 -0.093 0.000 6.856 205 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 205 D CA 0.000 53.937 54.000 -0.105 0.000 0.868 205 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683