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 2hk8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 I N 4.526 125.112 120.570 0.026 0.000 2.474 2 I HA 0.425 4.594 4.170 -0.002 0.000 0.287 2 I C 0.057 176.189 176.117 0.025 0.000 1.048 2 I CA 0.012 61.330 61.300 0.030 0.000 1.383 2 I CB 1.087 39.105 38.000 0.031 0.000 1.412 2 I HN 0.913 nan 8.210 nan 0.000 0.531 3 N N 4.029 122.744 118.700 0.026 0.000 3.157 3 N HA 0.443 5.182 4.740 -0.002 0.000 0.291 3 N C 0.073 175.595 175.510 0.020 0.000 1.515 3 N CA -0.692 52.370 53.050 0.020 0.000 0.807 3 N CB 0.860 39.359 38.487 0.019 0.000 1.672 3 N HN 0.424 nan 8.380 nan 0.000 0.592 4 A N -1.196 121.633 122.820 0.015 0.000 2.216 4 A HA -0.068 4.251 4.320 -0.002 0.000 0.214 4 A C 1.244 178.836 177.584 0.012 0.000 1.160 4 A CA 1.149 53.193 52.037 0.011 0.000 0.725 4 A CB -0.743 18.261 19.000 0.007 0.000 0.784 4 A HN 0.652 nan 8.150 nan 0.000 0.472 5 Q N -0.941 118.869 119.800 0.018 0.000 2.319 5 Q HA 0.097 4.436 4.340 -0.002 0.000 0.209 5 Q C -0.077 175.941 176.000 0.031 0.000 0.884 5 Q CA 0.094 55.910 55.803 0.020 0.000 0.938 5 Q CB 0.536 29.287 28.738 0.021 0.000 1.098 5 Q HN 0.448 nan 8.270 nan 0.000 0.517 6 T N 2.249 116.824 114.554 0.036 0.000 2.871 6 T HA 0.017 4.366 4.350 -0.002 0.000 0.296 6 T C 0.060 174.792 174.700 0.053 0.000 0.998 6 T CA 0.369 62.501 62.100 0.053 0.000 1.162 6 T CB 0.430 69.331 68.868 0.054 0.000 0.947 6 T HN 0.176 nan 8.240 nan 0.000 0.536 7 Q N 1.236 121.082 119.800 0.078 0.000 2.199 7 Q HA 0.653 4.992 4.340 -0.002 0.000 0.232 7 Q C -0.735 175.311 176.000 0.077 0.000 0.969 7 Q CA -1.021 54.813 55.803 0.052 0.000 0.925 7 Q CB 1.215 29.988 28.738 0.058 0.000 1.198 7 Q HN 0.404 nan 8.270 nan 0.000 0.494 8 L N 0.894 122.095 121.223 -0.037 0.000 2.365 8 L HA 0.525 4.864 4.340 -0.002 0.000 0.273 8 L C -1.827 174.909 176.870 -0.223 0.000 1.000 8 L CA -0.334 54.504 54.840 -0.003 0.000 0.819 8 L CB 1.190 43.273 42.059 0.040 0.000 1.284 8 L HN 0.529 nan 8.230 nan 0.000 0.418 9 Y N 2.469 122.726 120.300 -0.073 0.000 2.638 9 Y HA 0.913 5.462 4.550 -0.002 0.000 0.339 9 Y C 0.523 176.185 175.900 -0.397 0.000 1.084 9 Y CA -0.194 57.762 58.100 -0.240 0.000 1.068 9 Y CB 2.454 40.769 38.460 -0.243 0.000 1.294 9 Y HN 0.749 nan 8.280 nan 0.000 0.480 10 G N -0.443 108.025 108.800 -0.553 0.000 2.342 10 G HA2 0.434 4.393 3.960 -0.002 0.000 0.297 10 G HA3 0.434 4.393 3.960 -0.002 0.000 0.297 10 G C -2.474 172.050 174.900 -0.626 0.000 1.313 10 G CA -0.556 43.940 45.100 -1.007 0.000 0.830 10 G HN 0.674 nan 8.290 nan 0.000 0.506 11 V N 0.763 120.462 119.914 -0.359 0.000 2.540 11 V HA 0.789 4.908 4.120 -0.002 0.000 0.302 11 V C -0.172 176.046 176.094 0.207 0.000 1.035 11 V CA -0.911 61.434 62.300 0.075 0.000 0.873 11 V CB 1.174 33.127 31.823 0.217 0.000 0.992 11 V HN 0.988 nan 8.190 nan 0.000 0.428 12 I N 4.377 125.129 120.570 0.304 0.000 2.525 12 I HA 1.080 5.249 4.170 -0.002 0.000 0.301 12 I C 0.154 176.579 176.117 0.514 0.000 0.992 12 I CA -0.291 61.277 61.300 0.447 0.000 1.162 12 I CB 1.802 40.069 38.000 0.445 0.000 1.332 12 I HN 0.853 nan 8.210 nan 0.000 0.458 13 G N 3.822 112.984 108.800 0.603 0.000 2.356 13 G HA2 0.513 4.472 3.960 -0.002 0.000 0.294 13 G HA3 0.513 4.472 3.960 -0.002 0.000 0.294 13 G C -2.287 172.873 174.900 0.433 0.000 1.423 13 G CA -0.636 44.725 45.100 0.434 0.000 0.806 13 G HN 0.656 nan 8.290 nan 0.000 0.527 14 F N 2.325 122.245 119.950 -0.050 0.000 3.164 14 F HA 0.558 5.084 4.527 -0.002 0.000 0.375 14 F C -2.258 173.493 175.800 -0.083 0.000 1.257 14 F CA -1.295 56.699 58.000 -0.011 0.000 1.171 14 F CB 2.154 41.177 39.000 0.038 0.000 1.588 14 F HN 0.438 nan 8.300 nan 0.000 0.604 15 P HA 0.467 nan 4.420 nan 0.000 0.279 15 P C -0.166 177.060 177.300 -0.123 0.000 1.276 15 P CA -0.260 62.631 63.100 -0.349 0.000 0.801 15 P CB 2.418 33.876 31.700 -0.404 0.000 1.127 16 V N -3.890 115.973 119.914 -0.085 0.000 3.443 16 V HA 0.218 4.337 4.120 -0.002 0.000 0.277 16 V C 1.907 177.991 176.094 -0.017 0.000 1.648 16 V CA 0.143 62.440 62.300 -0.005 0.000 1.058 16 V CB -0.673 31.198 31.823 0.081 0.000 0.877 16 V HN 0.419 nan 8.190 nan 0.000 0.417 17 K N 0.640 120.995 120.400 -0.076 0.000 2.362 17 K HA -0.108 4.211 4.320 -0.002 0.000 0.202 17 K C 1.303 177.996 176.600 0.155 0.000 1.045 17 K CA 1.936 58.211 56.287 -0.019 0.000 0.936 17 K CB -0.254 32.191 32.500 -0.092 0.000 0.747 17 K HN 0.821 nan 8.250 nan 0.000 0.467 18 H N -1.178 117.866 119.070 -0.043 0.000 2.581 18 H HA 0.108 4.663 4.556 -0.002 0.000 0.275 18 H C -0.210 175.080 175.328 -0.063 0.000 1.126 18 H CA -0.725 55.294 56.048 -0.047 0.000 1.097 18 H CB 0.928 30.659 29.762 -0.052 0.000 1.626 18 H HN -0.019 nan 8.280 nan 0.000 0.565 19 S N 0.968 116.706 115.700 0.065 0.000 2.560 19 S HA 0.047 4.516 4.470 -0.002 0.000 0.284 19 S C 1.279 175.886 174.600 0.012 0.000 1.327 19 S CA -0.430 57.786 58.200 0.026 0.000 1.055 19 S CB 0.564 63.794 63.200 0.049 0.000 0.868 19 S HN 0.426 nan 8.310 nan 0.000 0.506 20 L N 3.889 125.116 121.223 0.007 0.000 2.529 20 L HA 0.055 4.394 4.340 -0.002 0.000 0.223 20 L C 2.487 179.291 176.870 -0.111 0.000 1.113 20 L CA 0.118 54.972 54.840 0.023 0.000 0.861 20 L CB -0.539 41.591 42.059 0.118 0.000 1.012 20 L HN 0.630 nan 8.230 nan 0.000 0.461 21 S N 1.047 116.625 115.700 -0.204 0.000 2.372 21 S HA -0.141 4.328 4.470 -0.002 0.000 0.227 21 S C -0.496 173.642 174.600 -0.770 0.000 1.044 21 S CA 1.789 59.557 58.200 -0.720 0.000 1.050 21 S CB -0.848 62.233 63.200 -0.198 0.000 0.901 21 S HN 0.274 nan 8.310 nan 0.000 0.447 22 P HA -0.055 nan 4.420 nan 0.000 0.216 22 P C 1.531 178.719 177.300 -0.187 0.000 1.150 22 P CA 0.806 63.889 63.100 -0.027 0.000 0.837 22 P CB -0.095 31.657 31.700 0.085 0.000 0.786 23 V N -0.106 119.703 119.914 -0.176 0.000 2.237 23 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 23 V C 2.260 178.283 176.094 -0.118 0.000 1.046 23 V CA 2.377 64.616 62.300 -0.102 0.000 1.007 23 V CB -1.673 30.134 31.823 -0.027 0.000 0.638 23 V HN 0.111 nan 8.190 nan 0.000 0.445 24 F N 0.228 120.081 119.950 -0.163 0.000 2.367 24 F HA 0.037 4.564 4.527 -0.001 0.000 0.298 24 F C 2.237 177.863 175.800 -0.289 0.000 1.094 24 F CA 0.862 58.725 58.000 -0.228 0.000 1.409 24 F CB -0.883 37.962 39.000 -0.258 0.000 1.064 24 F HN 0.025 nan 8.300 nan 0.000 0.528 25 Q N 1.325 120.688 119.800 -0.730 0.000 2.119 25 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 25 Q C 1.797 177.611 176.000 -0.310 0.000 0.972 25 Q CA 1.232 56.662 55.803 -0.623 0.000 0.847 25 Q CB -0.709 27.229 28.738 -1.333 0.000 0.903 25 Q HN 0.561 nan 8.270 nan 0.000 0.433 26 N N 0.323 118.895 118.700 -0.212 0.000 2.270 26 N HA -0.063 4.676 4.740 -0.002 0.000 0.181 26 N C 1.598 177.067 175.510 -0.068 0.000 1.016 26 N CA 1.011 54.020 53.050 -0.069 0.000 0.870 26 N CB 0.095 38.569 38.487 -0.022 0.000 0.979 26 N HN 0.180 nan 8.380 nan 0.000 0.431 27 A N 1.408 124.173 122.820 -0.093 0.000 1.930 27 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 27 A C 2.341 179.860 177.584 -0.108 0.000 1.175 27 A CA 0.751 52.746 52.037 -0.070 0.000 0.627 27 A CB -0.560 18.400 19.000 -0.067 0.000 0.815 27 A HN 0.168 nan 8.150 nan 0.000 0.443 28 L N -0.631 120.446 121.223 -0.242 0.000 2.093 28 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 28 L C 2.468 179.128 176.870 -0.350 0.000 1.085 28 L CA 1.089 55.623 54.840 -0.511 0.000 0.755 28 L CB -0.524 40.916 42.059 -1.032 0.000 0.904 28 L HN 0.376 nan 8.230 nan 0.000 0.435 29 I N -0.647 119.849 120.570 -0.123 0.000 2.179 29 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 29 I C 2.779 178.962 176.117 0.111 0.000 1.088 29 I CA 0.890 62.268 61.300 0.131 0.000 1.357 29 I CB -0.292 37.781 38.000 0.122 0.000 1.051 29 I HN 0.264 nan 8.210 nan 0.000 0.409 30 R N 0.264 120.798 120.500 0.057 0.000 2.073 30 R HA -0.222 4.117 4.340 -0.002 0.000 0.234 30 R C 2.148 178.489 176.300 0.068 0.000 1.134 30 R CA 1.557 57.690 56.100 0.054 0.000 0.952 30 R CB -1.492 28.828 30.300 0.033 0.000 0.850 30 R HN 0.420 nan 8.270 nan 0.000 0.433 31 Y N 1.332 121.608 120.300 -0.040 0.000 2.128 31 Y HA -0.202 4.347 4.550 -0.002 0.000 0.284 31 Y C 2.142 178.052 175.900 0.017 0.000 1.154 31 Y CA 1.836 59.917 58.100 -0.032 0.000 1.149 31 Y CB -0.382 38.030 38.460 -0.080 0.000 0.976 31 Y HN 0.105 nan 8.280 nan 0.000 0.505 32 A N -0.337 122.623 122.820 0.233 0.000 2.119 32 A HA 0.184 4.503 4.320 -0.002 0.000 0.217 32 A C 1.992 179.632 177.584 0.094 0.000 1.153 32 A CA 1.136 53.309 52.037 0.227 0.000 0.692 32 A CB -1.422 17.858 19.000 0.468 0.000 0.799 32 A HN 1.084 nan 8.150 nan 0.000 0.458 33 G N -1.397 107.439 108.800 0.061 0.000 2.143 33 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.248 33 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.248 33 G C 0.086 175.026 174.900 0.067 0.000 0.991 33 G CA 0.357 45.478 45.100 0.035 0.000 0.689 33 G HN 0.469 nan 8.290 nan 0.000 0.522 34 L N -0.177 121.113 121.223 0.110 0.000 2.436 34 L HA 0.283 4.622 4.340 -0.002 0.000 0.265 34 L C 1.073 178.002 176.870 0.098 0.000 1.168 34 L CA -0.348 54.559 54.840 0.110 0.000 0.815 34 L CB 0.837 42.981 42.059 0.143 0.000 1.109 34 L HN 0.289 nan 8.230 nan 0.000 0.462 35 N N 1.600 120.355 118.700 0.092 0.000 2.918 35 N HA 0.496 5.234 4.740 -0.002 0.000 0.247 35 N C -0.928 174.649 175.510 0.112 0.000 1.117 35 N CA -0.169 52.932 53.050 0.084 0.000 1.005 35 N CB 0.378 38.904 38.487 0.064 0.000 1.297 35 N HN 0.724 nan 8.380 nan 0.000 0.513 36 A N 1.441 124.339 122.820 0.131 0.000 2.581 36 A HA 0.653 4.972 4.320 -0.002 0.000 0.290 36 A C -1.197 176.485 177.584 0.163 0.000 1.119 36 A CA -0.619 51.526 52.037 0.179 0.000 0.670 36 A CB 1.215 20.388 19.000 0.288 0.000 1.280 36 A HN 0.295 nan 8.150 nan 0.000 0.425 37 V N -2.441 117.592 119.914 0.197 0.000 3.049 37 V HA 0.815 4.934 4.120 -0.002 0.000 0.309 37 V C -1.217 175.018 176.094 0.236 0.000 1.148 37 V CA -0.772 61.629 62.300 0.168 0.000 0.990 37 V CB 1.484 33.373 31.823 0.110 0.000 1.039 37 V HN 1.428 nan 8.190 nan 0.000 0.430 38 Y N 3.239 123.566 120.300 0.045 0.000 2.328 38 Y HA 0.835 5.384 4.550 -0.002 0.000 0.336 38 Y C -0.911 174.956 175.900 -0.056 0.000 0.960 38 Y CA -0.723 57.392 58.100 0.025 0.000 1.134 38 Y CB 1.563 40.010 38.460 -0.022 0.000 1.166 38 Y HN 0.822 nan 8.280 nan 0.000 0.464 39 L N 4.658 125.683 121.223 -0.329 0.000 2.279 39 L HA 0.897 5.236 4.340 -0.002 0.000 0.262 39 L C -0.591 175.860 176.870 -0.697 0.000 1.019 39 L CA -1.559 53.009 54.840 -0.454 0.000 0.823 39 L CB 1.923 43.635 42.059 -0.579 0.000 1.358 39 L HN 0.700 nan 8.230 nan 0.000 0.432 40 A N 0.869 123.347 122.820 -0.570 0.000 2.292 40 A HA 0.761 5.080 4.320 -0.002 0.000 0.319 40 A C -1.325 175.947 177.584 -0.520 0.000 1.206 40 A CA -0.203 51.602 52.037 -0.386 0.000 0.835 40 A CB 0.256 19.178 19.000 -0.129 0.000 1.164 40 A HN 0.415 nan 8.150 nan 0.000 0.505 41 F N 0.947 120.958 119.950 0.102 0.000 2.403 41 F HA 0.343 4.869 4.527 -0.002 0.000 0.355 41 F C 0.502 176.429 175.800 0.211 0.000 1.119 41 F CA -0.449 57.650 58.000 0.165 0.000 1.007 41 F CB 1.954 41.113 39.000 0.266 0.000 1.194 41 F HN 0.691 nan 8.300 nan 0.000 0.443 42 E N 4.768 125.171 120.200 0.338 0.000 1.963 42 E HA 0.368 4.717 4.350 -0.002 0.000 0.274 42 E C -0.842 176.001 176.600 0.406 0.000 1.061 42 E CA -0.557 56.051 56.400 0.347 0.000 0.847 42 E CB 0.428 30.261 29.700 0.221 0.000 1.083 42 E HN 0.590 nan 8.360 nan 0.000 0.402 43 I N 1.913 122.762 120.570 0.464 0.000 2.412 43 I HA 0.391 4.560 4.170 -0.002 0.000 0.296 43 I C -0.321 175.936 176.117 0.234 0.000 0.987 43 I CA -0.800 60.671 61.300 0.285 0.000 1.180 43 I CB 1.391 39.461 38.000 0.117 0.000 1.340 43 I HN 0.142 nan 8.210 nan 0.000 0.455 44 N N 7.126 125.831 118.700 0.008 0.000 2.454 44 N HA 0.089 4.828 4.740 -0.002 0.000 0.260 44 N C -1.759 173.624 175.510 -0.210 0.000 1.218 44 N CA -1.176 51.690 53.050 -0.307 0.000 0.904 44 N CB 0.615 38.993 38.487 -0.182 0.000 1.065 44 N HN 0.515 nan 8.380 nan 0.000 0.462 45 P HA -0.225 nan 4.420 nan 0.000 0.219 45 P C 1.087 178.383 177.300 -0.007 0.000 1.153 45 P CA 1.556 64.673 63.100 0.028 0.000 0.865 45 P CB 0.253 31.904 31.700 -0.082 0.000 0.788 46 E N -0.352 119.803 120.200 -0.075 0.000 2.481 46 E HA -0.106 4.243 4.350 -0.002 0.000 0.195 46 E C 0.930 177.486 176.600 -0.073 0.000 1.047 46 E CA 0.829 57.194 56.400 -0.058 0.000 0.867 46 E CB -0.664 29.004 29.700 -0.053 0.000 0.858 46 E HN 0.405 nan 8.360 nan 0.000 0.513 47 E N 0.815 120.957 120.200 -0.096 0.000 2.444 47 E HA 0.089 4.438 4.350 -0.002 0.000 0.191 47 E C 1.518 178.032 176.600 -0.144 0.000 1.041 47 E CA -0.355 55.983 56.400 -0.104 0.000 0.883 47 E CB 0.213 29.859 29.700 -0.091 0.000 1.024 47 E HN 0.097 nan 8.360 nan 0.000 0.470 48 L N 1.713 122.819 121.223 -0.195 0.000 2.012 48 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 48 L C 2.198 178.998 176.870 -0.116 0.000 1.073 48 L CA 2.001 56.669 54.840 -0.286 0.000 0.748 48 L CB -0.419 41.416 42.059 -0.373 0.000 0.891 48 L HN 0.102 nan 8.230 nan 0.000 0.431 49 K N -0.136 120.222 120.400 -0.070 0.000 2.057 49 K HA -0.244 4.075 4.320 -0.002 0.000 0.206 49 K C 2.235 178.852 176.600 0.028 0.000 1.050 49 K CA 1.559 57.856 56.287 0.017 0.000 0.935 49 K CB -0.029 32.469 32.500 -0.003 0.000 0.715 49 K HN 0.202 nan 8.250 nan 0.000 0.439 50 K N 0.111 120.480 120.400 -0.052 0.000 2.026 50 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 50 K C 1.984 178.478 176.600 -0.177 0.000 1.048 50 K CA 1.365 57.592 56.287 -0.100 0.000 0.929 50 K CB -0.198 32.237 32.500 -0.108 0.000 0.713 50 K HN 0.212 nan 8.250 nan 0.000 0.439 51 A N 0.822 123.519 122.820 -0.205 0.000 1.877 51 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 51 A C 2.013 179.326 177.584 -0.451 0.000 1.186 51 A CA 1.463 53.250 52.037 -0.416 0.000 0.620 51 A CB -0.881 17.952 19.000 -0.279 0.000 0.822 51 A HN 0.510 nan 8.150 nan 0.000 0.443 52 F N 1.143 120.996 119.950 -0.162 0.000 2.069 52 F HA -0.187 4.339 4.527 -0.002 0.000 0.298 52 F C 2.231 177.999 175.800 -0.053 0.000 1.113 52 F CA 2.279 60.330 58.000 0.086 0.000 1.214 52 F CB -0.475 38.574 39.000 0.082 0.000 0.978 52 F HN 0.390 nan 8.300 nan 0.000 0.474 53 E N -0.350 119.769 120.200 -0.135 0.000 2.153 53 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 53 E C 2.470 178.861 176.600 -0.348 0.000 0.988 53 E CA 0.824 57.071 56.400 -0.255 0.000 0.811 53 E CB -0.664 28.968 29.700 -0.113 0.000 0.746 53 E HN 0.600 nan 8.360 nan 0.000 0.466 54 G N 0.925 109.478 108.800 -0.411 0.000 2.404 54 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.215 54 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.215 54 G C 1.177 175.757 174.900 -0.533 0.000 1.174 54 G CA 0.382 45.188 45.100 -0.489 0.000 0.780 54 G HN 0.123 nan 8.290 nan 0.000 0.537 55 F N 1.349 121.018 119.950 -0.467 0.000 2.161 55 F HA 0.026 4.552 4.527 -0.002 0.000 0.300 55 F C 2.649 177.941 175.800 -0.847 0.000 1.089 55 F CA 1.205 58.829 58.000 -0.627 0.000 1.282 55 F CB -0.232 38.406 39.000 -0.604 0.000 1.010 55 F HN 0.096 nan 8.300 nan 0.000 0.485 56 K N -0.079 119.909 120.400 -0.686 0.000 2.025 56 K HA -0.052 4.267 4.320 -0.002 0.000 0.207 56 K C 2.395 178.770 176.600 -0.376 0.000 1.049 56 K CA 1.177 57.091 56.287 -0.621 0.000 0.933 56 K CB -0.537 31.653 32.500 -0.517 0.000 0.714 56 K HN 0.202 nan 8.250 nan 0.000 0.438 57 A N 1.499 124.131 122.820 -0.314 0.000 1.902 57 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 57 A C 2.005 179.469 177.584 -0.201 0.000 1.181 57 A CA 1.231 53.134 52.037 -0.223 0.000 0.623 57 A CB -0.630 18.250 19.000 -0.200 0.000 0.818 57 A HN 0.178 nan 8.150 nan 0.000 0.443 58 L N -1.641 119.443 121.223 -0.230 0.000 2.551 58 L HA -0.001 4.338 4.340 -0.002 0.000 0.228 58 L C 0.448 177.221 176.870 -0.163 0.000 1.153 58 L CA 0.643 55.376 54.840 -0.180 0.000 0.851 58 L CB -0.396 41.553 42.059 -0.184 0.000 0.959 58 L HN 0.367 nan 8.230 nan 0.000 0.451 59 K N -0.428 119.849 120.400 -0.206 0.000 3.117 59 K HA -0.145 4.174 4.320 -0.002 0.000 0.269 59 K C -0.174 176.317 176.600 -0.182 0.000 1.098 59 K CA -0.088 56.089 56.287 -0.182 0.000 0.785 59 K CB -1.795 30.636 32.500 -0.114 0.000 1.242 59 K HN 0.067 nan 8.250 nan 0.000 0.491 60 V N 1.476 121.251 119.914 -0.233 0.000 2.673 60 V HA -0.075 4.044 4.120 -0.002 0.000 0.303 60 V C 1.688 177.689 176.094 -0.154 0.000 1.046 60 V CA 0.271 62.450 62.300 -0.202 0.000 1.126 60 V CB 1.208 32.956 31.823 -0.125 0.000 0.934 60 V HN 0.223 nan 8.190 nan 0.000 0.487 61 K N 2.742 122.897 120.400 -0.409 0.000 2.167 61 K HA 0.200 4.519 4.320 -0.002 0.000 0.203 61 K C 0.737 177.131 176.600 -0.344 0.000 1.052 61 K CA 1.006 57.031 56.287 -0.436 0.000 0.956 61 K CB 0.233 32.245 32.500 -0.814 0.000 0.735 61 K HN 0.889 nan 8.250 nan 0.000 0.451 62 G N 0.990 109.430 108.800 -0.601 0.000 2.579 62 G HA2 0.516 4.475 3.960 -0.002 0.000 0.292 62 G HA3 0.516 4.475 3.960 -0.002 0.000 0.292 62 G C -1.428 173.287 174.900 -0.309 0.000 1.484 62 G CA -0.811 44.024 45.100 -0.442 0.000 0.813 62 G HN 0.102 nan 8.290 nan 0.000 0.515 63 I N -2.172 118.419 120.570 0.035 0.000 2.994 63 I HA 0.681 4.850 4.170 -0.002 0.000 0.306 63 I C -1.186 175.215 176.117 0.473 0.000 1.195 63 I CA -1.353 60.025 61.300 0.129 0.000 1.001 63 I CB 2.492 40.415 38.000 -0.128 0.000 1.244 63 I HN 0.413 nan 8.210 nan 0.000 0.437 64 N N 1.475 120.444 118.700 0.448 0.000 2.417 64 N HA 0.720 5.459 4.740 -0.002 0.000 0.300 64 N C -1.405 174.291 175.510 0.309 0.000 1.102 64 N CA -0.695 52.621 53.050 0.442 0.000 0.886 64 N CB 2.475 41.267 38.487 0.509 0.000 1.203 64 N HN 0.407 nan 8.380 nan 0.000 0.496 65 V N 1.066 121.148 119.914 0.280 0.000 2.487 65 V HA 0.549 4.668 4.120 -0.002 0.000 0.298 65 V C 0.178 176.416 176.094 0.241 0.000 1.028 65 V CA -0.625 61.846 62.300 0.284 0.000 0.860 65 V CB 1.247 33.233 31.823 0.271 0.000 0.991 65 V HN 0.890 nan 8.190 nan 0.000 0.427 66 T N 0.651 115.345 114.554 0.233 0.000 2.762 66 T HA 0.679 5.028 4.350 -0.002 0.000 0.272 66 T C -0.063 174.648 174.700 0.017 0.000 0.982 66 T CA -0.843 61.335 62.100 0.129 0.000 1.013 66 T CB 1.408 70.342 68.868 0.109 0.000 1.309 66 T HN 0.278 nan 8.240 nan 0.000 0.572 67 V N 3.320 123.204 119.914 -0.048 0.000 2.720 67 V HA 0.197 4.316 4.120 -0.002 0.000 0.307 67 V C -1.510 174.325 176.094 -0.432 0.000 1.071 67 V CA -0.513 61.688 62.300 -0.165 0.000 1.199 67 V CB 0.037 31.809 31.823 -0.084 0.000 0.900 67 V HN 0.836 nan 8.190 nan 0.000 0.494 68 P HA 0.318 nan 4.420 nan 0.000 0.253 68 P C -0.215 176.870 177.300 -0.357 0.000 1.863 68 P CA -0.121 62.713 63.100 -0.442 0.000 1.145 68 P CB 0.142 31.682 31.700 -0.268 0.000 1.666 69 F N -0.563 119.439 119.950 0.087 0.000 2.682 69 F HA 0.381 4.907 4.527 -0.002 0.000 0.308 69 F C 1.973 177.804 175.800 0.052 0.000 1.093 69 F CA -0.445 57.594 58.000 0.065 0.000 1.244 69 F CB -0.259 38.794 39.000 0.088 0.000 1.052 69 F HN -0.153 nan 8.300 nan 0.000 0.573 70 K N 0.944 121.445 120.400 0.168 0.000 2.113 70 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 70 K C 1.737 178.391 176.600 0.091 0.000 1.047 70 K CA 1.947 58.310 56.287 0.127 0.000 0.928 70 K CB -0.051 32.504 32.500 0.092 0.000 0.716 70 K HN 0.344 nan 8.250 nan 0.000 0.446 71 E N 0.105 120.352 120.200 0.077 0.000 2.201 71 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 71 E C 1.680 178.303 176.600 0.038 0.000 0.957 71 E CA 0.377 56.804 56.400 0.045 0.000 0.858 71 E CB -0.211 29.509 29.700 0.033 0.000 0.816 71 E HN 0.301 nan 8.360 nan 0.000 0.475 72 E N 1.073 121.319 120.200 0.077 0.000 2.204 72 E HA -0.105 4.244 4.350 -0.002 0.000 0.195 72 E C 1.972 178.569 176.600 -0.004 0.000 0.990 72 E CA 0.490 56.926 56.400 0.060 0.000 0.821 72 E CB -0.003 29.782 29.700 0.142 0.000 0.750 72 E HN 0.238 nan 8.360 nan 0.000 0.477 73 I N 0.496 121.067 120.570 0.002 0.000 2.761 73 I HA -0.172 3.997 4.170 -0.002 0.000 0.261 73 I C 1.922 177.943 176.117 -0.160 0.000 1.198 73 I CA 0.266 61.496 61.300 -0.117 0.000 1.482 73 I CB 0.113 38.082 38.000 -0.052 0.000 1.100 73 I HN 0.128 nan 8.210 nan 0.000 0.445 74 I N 1.913 122.432 120.570 -0.086 0.000 2.194 74 I HA -0.244 3.925 4.170 -0.002 0.000 0.246 74 I C -0.509 175.542 176.117 -0.110 0.000 1.093 74 I CA 1.577 62.821 61.300 -0.093 0.000 1.355 74 I CB -1.807 36.151 38.000 -0.069 0.000 1.046 74 I HN 0.244 nan 8.210 nan 0.000 0.413 75 P HA -0.119 nan 4.420 nan 0.000 0.220 75 P C 1.695 178.930 177.300 -0.109 0.000 1.148 75 P CA 1.283 64.328 63.100 -0.091 0.000 0.803 75 P CB 0.010 31.666 31.700 -0.073 0.000 0.782 76 L N -2.157 118.942 121.223 -0.206 0.000 2.418 76 L HA 0.046 4.385 4.340 -0.002 0.000 0.218 76 L C 1.100 177.892 176.870 -0.129 0.000 1.125 76 L CA 0.023 54.699 54.840 -0.272 0.000 0.835 76 L CB -0.592 41.013 42.059 -0.756 0.000 0.953 76 L HN -0.037 nan 8.230 nan 0.000 0.454 77 L N 0.288 121.445 121.223 -0.110 0.000 2.452 77 L HA 0.037 4.376 4.340 -0.002 0.000 0.267 77 L C 1.024 177.917 176.870 0.039 0.000 1.188 77 L CA -0.210 54.659 54.840 0.047 0.000 0.821 77 L CB 0.532 42.577 42.059 -0.023 0.000 1.102 77 L HN 0.063 nan 8.230 nan 0.000 0.470 78 D N 0.064 120.491 120.400 0.046 0.000 2.240 78 D HA -0.044 4.595 4.640 -0.002 0.000 0.206 78 D C -0.334 175.954 176.300 -0.020 0.000 0.963 78 D CA 1.356 55.348 54.000 -0.014 0.000 0.863 78 D CB 0.437 41.191 40.800 -0.077 0.000 0.973 78 D HN 0.374 nan 8.370 nan 0.000 0.501 79 Y N 0.294 120.460 120.300 -0.224 0.000 2.504 79 Y HA 0.408 4.957 4.550 -0.002 0.000 0.344 79 Y C -1.771 174.042 175.900 -0.146 0.000 1.023 79 Y CA -0.981 57.005 58.100 -0.191 0.000 1.020 79 Y CB 1.692 39.998 38.460 -0.258 0.000 1.282 79 Y HN -0.378 nan 8.280 nan 0.000 0.454 80 V N 5.725 125.066 119.914 -0.954 0.000 2.524 80 V HA 0.251 4.370 4.120 -0.002 0.000 0.297 80 V C -0.240 175.236 176.094 -1.031 0.000 1.035 80 V CA -1.124 60.697 62.300 -0.799 0.000 0.867 80 V CB 1.488 33.077 31.823 -0.391 0.000 1.004 80 V HN 0.849 nan 8.190 nan 0.000 0.426 81 E N 3.339 122.983 120.200 -0.927 0.000 2.459 81 E HA -0.070 4.279 4.350 -0.002 0.000 0.264 81 E C 0.351 176.780 176.600 -0.285 0.000 1.055 81 E CA -0.109 55.989 56.400 -0.505 0.000 0.957 81 E CB 0.742 30.284 29.700 -0.264 0.000 0.952 81 E HN 0.713 nan 8.360 nan 0.000 0.448 82 D N 2.399 122.721 120.400 -0.131 0.000 2.106 82 D HA -0.214 4.425 4.640 -0.002 0.000 0.191 82 D C 1.855 178.054 176.300 -0.168 0.000 0.997 82 D CA 2.418 56.355 54.000 -0.105 0.000 0.834 82 D CB -0.752 40.035 40.800 -0.022 0.000 0.956 82 D HN 0.711 nan 8.370 nan 0.000 0.448 83 T N -0.050 114.389 114.554 -0.191 0.000 2.759 83 T HA -0.109 4.240 4.350 -0.002 0.000 0.269 83 T C 2.162 176.550 174.700 -0.520 0.000 1.042 83 T CA 1.756 63.586 62.100 -0.450 0.000 1.140 83 T CB -0.458 68.144 68.868 -0.443 0.000 0.864 83 T HN 0.180 nan 8.240 nan 0.000 0.455 84 A N 2.127 124.779 122.820 -0.281 0.000 1.930 84 A HA -0.022 4.297 4.320 -0.002 0.000 0.217 84 A C 2.432 179.892 177.584 -0.206 0.000 1.175 84 A CA 1.494 53.405 52.037 -0.209 0.000 0.627 84 A CB -0.524 18.389 19.000 -0.146 0.000 0.815 84 A HN 0.596 nan 8.150 nan 0.000 0.443 85 K N -0.213 120.062 120.400 -0.209 0.000 2.026 85 K HA -0.139 4.180 4.320 -0.002 0.000 0.208 85 K C 1.948 178.462 176.600 -0.145 0.000 1.048 85 K CA 1.556 57.745 56.287 -0.163 0.000 0.929 85 K CB -0.195 32.215 32.500 -0.150 0.000 0.713 85 K HN 0.590 nan 8.250 nan 0.000 0.439 86 E N 0.739 120.834 120.200 -0.175 0.000 2.106 86 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 86 E C 2.075 178.659 176.600 -0.026 0.000 0.984 86 E CA 0.921 57.259 56.400 -0.103 0.000 0.806 86 E CB -0.093 29.596 29.700 -0.018 0.000 0.750 86 E HN 0.282 nan 8.360 nan 0.000 0.458 87 I N -0.052 120.412 120.570 -0.176 0.000 2.315 87 I HA -0.123 4.046 4.170 -0.002 0.000 0.248 87 I C 1.554 177.727 176.117 0.092 0.000 1.117 87 I CA 1.063 62.359 61.300 -0.006 0.000 1.404 87 I CB -0.119 37.745 38.000 -0.226 0.000 1.071 87 I HN 0.285 nan 8.210 nan 0.000 0.419 88 G N 0.987 109.778 108.800 -0.015 0.000 2.142 88 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.225 88 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.225 88 G C 0.053 174.957 174.900 0.008 0.000 1.015 88 G CA -0.012 45.085 45.100 -0.005 0.000 0.716 88 G HN 0.772 nan 8.290 nan 0.000 0.508 89 A N -1.236 121.583 122.820 -0.002 0.000 2.517 89 A HA 0.822 5.141 4.320 -0.002 0.000 0.297 89 A C -0.795 176.806 177.584 0.028 0.000 1.050 89 A CA -0.167 51.885 52.037 0.025 0.000 0.694 89 A CB 2.145 21.175 19.000 0.051 0.000 1.277 89 A HN 1.339 nan 8.150 nan 0.000 0.400 90 V N 3.366 123.309 119.914 0.049 0.000 2.448 90 V HA 0.412 4.531 4.120 -0.002 0.000 0.295 90 V C 0.314 176.480 176.094 0.121 0.000 1.025 90 V CA -0.229 62.113 62.300 0.070 0.000 0.859 90 V CB 1.718 33.564 31.823 0.039 0.000 0.988 90 V HN 1.033 nan 8.190 nan 0.000 0.431 91 N N 1.825 120.615 118.700 0.150 0.000 2.159 91 N HA 0.088 4.827 4.740 -0.002 0.000 0.217 91 N C -0.042 175.591 175.510 0.205 0.000 1.223 91 N CA -0.176 52.979 53.050 0.175 0.000 0.896 91 N CB 1.478 40.063 38.487 0.163 0.000 1.064 91 N HN 0.518 nan 8.380 nan 0.000 0.518 92 T N 0.774 115.452 114.554 0.207 0.000 2.921 92 T HA 0.502 4.851 4.350 -0.002 0.000 0.297 92 T C -1.164 173.717 174.700 0.302 0.000 1.013 92 T CA -0.430 61.811 62.100 0.236 0.000 0.990 92 T CB 2.516 71.431 68.868 0.078 0.000 1.023 92 T HN -0.110 nan 8.240 nan 0.000 0.447 93 V N 3.170 123.282 119.914 0.329 0.000 2.656 93 V HA 0.628 4.747 4.120 -0.002 0.000 0.307 93 V C -0.293 175.915 176.094 0.191 0.000 1.051 93 V CA -0.930 61.479 62.300 0.183 0.000 0.893 93 V CB 2.175 33.947 31.823 -0.086 0.000 0.999 93 V HN 0.739 nan 8.190 nan 0.000 0.426 94 K N 3.156 123.667 120.400 0.185 0.000 2.376 94 K HA 0.622 4.941 4.320 -0.002 0.000 0.257 94 K C -1.810 174.834 176.600 0.074 0.000 0.939 94 K CA -0.537 55.879 56.287 0.214 0.000 0.809 94 K CB 1.224 33.953 32.500 0.382 0.000 1.121 94 K HN 0.461 nan 8.250 nan 0.000 0.425 95 F N 2.799 122.895 119.950 0.243 0.000 2.385 95 F HA 0.355 4.881 4.527 -0.002 0.000 0.360 95 F C 0.166 176.058 175.800 0.154 0.000 1.122 95 F CA -0.512 57.596 58.000 0.180 0.000 1.090 95 F CB 1.365 40.381 39.000 0.026 0.000 1.150 95 F HN 0.515 nan 8.300 nan 0.000 0.472 96 E N 1.826 122.275 120.200 0.415 0.000 2.308 96 E HA 0.353 4.702 4.350 -0.002 0.000 0.275 96 E C -0.670 176.097 176.600 0.279 0.000 0.890 96 E CA -0.747 55.813 56.400 0.267 0.000 0.754 96 E CB 0.939 30.725 29.700 0.142 0.000 1.207 96 E HN 0.578 nan 8.360 nan 0.000 0.426 97 N N 2.706 121.505 118.700 0.165 0.000 2.716 97 N HA -0.270 4.469 4.740 -0.002 0.000 0.250 97 N C 0.640 176.222 175.510 0.120 0.000 1.033 97 N CA 1.389 54.516 53.050 0.128 0.000 0.727 97 N CB -1.015 37.555 38.487 0.138 0.000 0.950 97 N HN 0.909 nan 8.380 nan 0.000 0.541 98 G N -1.730 107.132 108.800 0.103 0.000 2.302 98 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.263 98 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.263 98 G C 0.217 175.174 174.900 0.094 0.000 0.995 98 G CA 1.068 46.203 45.100 0.058 0.000 0.622 98 G HN 0.526 nan 8.290 nan 0.000 0.538 99 K N 0.654 121.156 120.400 0.170 0.000 2.098 99 K HA 0.704 5.023 4.320 -0.002 0.000 0.261 99 K C 0.091 176.863 176.600 0.286 0.000 0.987 99 K CA 0.037 56.406 56.287 0.137 0.000 0.916 99 K CB 1.702 34.201 32.500 -0.002 0.000 1.039 99 K HN 0.468 nan 8.250 nan 0.000 0.455 100 A N 2.571 125.524 122.820 0.221 0.000 2.287 100 A HA 0.489 4.808 4.320 -0.002 0.000 0.317 100 A C -1.489 176.181 177.584 0.143 0.000 1.220 100 A CA -0.570 51.682 52.037 0.359 0.000 0.835 100 A CB 0.184 19.541 19.000 0.595 0.000 1.180 100 A HN 0.573 nan 8.150 nan 0.000 0.500 101 Y N 1.119 121.527 120.300 0.178 0.000 2.352 101 Y HA 0.563 5.112 4.550 -0.002 0.000 0.339 101 Y C 0.950 176.864 175.900 0.025 0.000 0.992 101 Y CA -0.626 57.568 58.100 0.156 0.000 1.100 101 Y CB 2.051 40.702 38.460 0.318 0.000 1.192 101 Y HN 0.765 nan 8.280 nan 0.000 0.458 102 G N 2.336 111.087 108.800 -0.081 0.000 2.371 102 G HA2 0.558 4.517 3.960 -0.002 0.000 0.326 102 G HA3 0.558 4.517 3.960 -0.002 0.000 0.326 102 G C -1.706 172.969 174.900 -0.376 0.000 1.127 102 G CA -0.330 44.709 45.100 -0.101 0.000 0.885 102 G HN 0.495 nan 8.290 nan 0.000 0.477 103 Y N 0.007 120.335 120.300 0.046 0.000 2.638 103 Y HA 0.530 5.079 4.550 -0.002 0.000 0.339 103 Y C -0.019 175.918 175.900 0.062 0.000 1.084 103 Y CA -1.298 56.830 58.100 0.046 0.000 1.068 103 Y CB 2.504 40.993 38.460 0.048 0.000 1.294 103 Y HN 0.476 nan 8.280 nan 0.000 0.480 104 N N 0.099 118.973 118.700 0.289 0.000 2.504 104 N HA 0.178 4.917 4.740 -0.002 0.000 0.280 104 N C -0.408 175.300 175.510 0.331 0.000 1.052 104 N CA -0.086 53.124 53.050 0.268 0.000 0.887 104 N CB 1.711 40.332 38.487 0.224 0.000 1.323 104 N HN 0.862 nan 8.380 nan 0.000 0.509 105 T N -0.806 113.851 114.554 0.172 0.000 3.054 105 T HA 0.155 4.504 4.350 -0.002 0.000 0.255 105 T C 0.728 175.431 174.700 0.004 0.000 1.035 105 T CA 0.066 62.175 62.100 0.015 0.000 0.941 105 T CB 0.354 69.202 68.868 -0.033 0.000 1.026 105 T HN 0.176 nan 8.240 nan 0.000 0.533 106 D N 1.731 122.215 120.400 0.139 0.000 2.097 106 D HA -0.082 4.557 4.640 -0.002 0.000 0.195 106 D C 1.976 178.396 176.300 0.200 0.000 0.989 106 D CA 1.436 55.534 54.000 0.164 0.000 0.827 106 D CB -0.316 40.593 40.800 0.181 0.000 0.966 106 D HN 0.678 nan 8.370 nan 0.000 0.456 107 W N 1.573 122.949 121.300 0.127 0.000 2.358 107 W HA -0.093 4.566 4.660 -0.002 0.000 0.303 107 W C 1.839 178.480 176.519 0.203 0.000 1.208 107 W CA 0.417 57.872 57.345 0.183 0.000 1.274 107 W CB -1.237 28.345 29.460 0.202 0.000 1.138 107 W HN -0.070 nan 8.180 nan 0.000 0.515 108 I N 1.944 121.821 120.570 -1.154 0.000 2.252 108 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 108 I C 2.974 178.818 176.117 -0.456 0.000 1.102 108 I CA 1.870 62.475 61.300 -1.159 0.000 1.385 108 I CB -1.202 36.166 38.000 -1.053 0.000 1.064 108 I HN 0.073 nan 8.210 nan 0.000 0.414 109 G N 0.669 109.342 108.800 -0.211 0.000 2.440 109 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 109 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 109 G C 1.603 176.533 174.900 0.049 0.000 1.154 109 G CA 0.595 45.694 45.100 -0.001 0.000 0.767 109 G HN 0.348 nan 8.290 nan 0.000 0.552 110 F N 0.676 120.613 119.950 -0.021 0.000 2.113 110 F HA 0.051 4.577 4.527 -0.002 0.000 0.297 110 F C 2.320 178.103 175.800 -0.028 0.000 1.103 110 F CA 0.949 58.964 58.000 0.024 0.000 1.248 110 F CB -0.309 38.736 39.000 0.076 0.000 0.999 110 F HN 0.073 nan 8.300 nan 0.000 0.475 111 L N 0.934 122.094 121.223 -0.104 0.000 2.017 111 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 111 L C 2.428 179.083 176.870 -0.358 0.000 1.073 111 L CA 1.872 56.580 54.840 -0.220 0.000 0.745 111 L CB -0.844 41.153 42.059 -0.103 0.000 0.894 111 L HN 0.054 nan 8.230 nan 0.000 0.432 112 K N -1.117 119.014 120.400 -0.448 0.000 2.097 112 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 112 K C 2.248 178.544 176.600 -0.506 0.000 1.049 112 K CA 1.554 57.442 56.287 -0.665 0.000 0.933 112 K CB -0.236 31.517 32.500 -1.245 0.000 0.717 112 K HN 0.502 nan 8.250 nan 0.000 0.442 113 S N 1.167 116.699 115.700 -0.280 0.000 2.406 113 S HA -0.073 4.396 4.470 -0.002 0.000 0.228 113 S C 1.958 176.438 174.600 -0.200 0.000 1.020 113 S CA 0.463 58.626 58.200 -0.063 0.000 0.965 113 S CB -0.233 63.002 63.200 0.058 0.000 0.798 113 S HN 0.259 nan 8.310 nan 0.000 0.488 114 L N 0.902 121.901 121.223 -0.372 0.000 2.156 114 L HA 0.069 4.408 4.340 -0.002 0.000 0.208 114 L C 2.210 178.948 176.870 -0.220 0.000 1.095 114 L CA 1.394 56.020 54.840 -0.356 0.000 0.770 114 L CB -0.406 41.333 42.059 -0.534 0.000 0.914 114 L HN 0.363 nan 8.230 nan 0.000 0.439 115 K N -0.272 119.993 120.400 -0.224 0.000 2.519 115 K HA -0.103 4.216 4.320 -0.002 0.000 0.196 115 K C 1.896 178.416 176.600 -0.134 0.000 1.041 115 K CA 1.222 57.406 56.287 -0.170 0.000 0.954 115 K CB -0.008 32.372 32.500 -0.199 0.000 0.774 115 K HN 0.426 nan 8.250 nan 0.000 0.480 116 S N -0.111 115.513 115.700 -0.127 0.000 2.522 116 S HA 0.032 4.501 4.470 -0.002 0.000 0.227 116 S C 1.537 176.092 174.600 -0.076 0.000 0.986 116 S CA 0.419 58.564 58.200 -0.093 0.000 0.929 116 S CB 0.002 63.154 63.200 -0.080 0.000 0.769 116 S HN 0.223 nan 8.310 nan 0.000 0.529 117 L N -0.436 120.740 121.223 -0.079 0.000 2.854 117 L HA 0.497 4.836 4.340 -0.002 0.000 0.249 117 L C -0.513 176.328 176.870 -0.049 0.000 1.091 117 L CA -0.052 54.754 54.840 -0.057 0.000 0.935 117 L CB 0.491 42.520 42.059 -0.051 0.000 1.367 117 L HN 0.223 nan 8.230 nan 0.000 0.524 118 I N 1.589 122.122 120.570 -0.063 0.000 2.468 118 I HA 0.249 4.418 4.170 -0.002 0.000 0.284 118 I C -1.572 174.510 176.117 -0.057 0.000 1.038 118 I CA -2.020 59.252 61.300 -0.048 0.000 1.083 118 I CB 1.604 39.582 38.000 -0.036 0.000 1.223 118 I HN -0.206 nan 8.210 nan 0.000 0.443 119 P HA -0.153 nan 4.420 nan 0.000 0.214 119 P C -0.060 177.214 177.300 -0.043 0.000 1.163 119 P CA 1.602 64.673 63.100 -0.048 0.000 0.889 119 P CB 0.399 32.078 31.700 -0.035 0.000 0.790 120 E N -1.103 119.080 120.200 -0.029 0.000 2.272 120 E HA 0.378 4.727 4.350 -0.002 0.000 0.269 120 E C -0.246 176.348 176.600 -0.010 0.000 0.877 120 E CA -1.067 55.321 56.400 -0.020 0.000 0.755 120 E CB 1.716 31.407 29.700 -0.014 0.000 1.192 120 E HN -0.163 nan 8.360 nan 0.000 0.422 121 V N 2.424 122.337 119.914 -0.003 0.000 3.621 121 V HA 0.147 4.266 4.120 -0.002 0.000 0.285 121 V C 0.505 176.606 176.094 0.012 0.000 1.346 121 V CA 0.047 62.355 62.300 0.012 0.000 1.104 121 V CB -0.577 31.263 31.823 0.028 0.000 0.913 121 V HN 0.723 nan 8.190 nan 0.000 0.432 122 K N 1.382 121.784 120.400 0.004 0.000 2.504 122 K HA -0.134 4.185 4.320 -0.002 0.000 0.278 122 K C 0.920 177.521 176.600 0.002 0.000 1.025 122 K CA 1.245 57.531 56.287 -0.000 0.000 1.093 122 K CB -0.037 32.462 32.500 -0.003 0.000 0.873 122 K HN 0.532 nan 8.250 nan 0.000 0.483 123 E N 1.145 121.343 120.200 -0.003 0.000 3.870 123 E HA -0.269 4.080 4.350 -0.002 0.000 0.329 123 E C -0.905 175.702 176.600 0.011 0.000 0.702 123 E CA 1.431 57.831 56.400 -0.001 0.000 1.174 123 E CB -0.310 29.390 29.700 0.002 0.000 1.619 123 E HN 0.676 nan 8.360 nan 0.000 0.441 124 K N 0.726 121.138 120.400 0.020 0.000 2.237 124 K HA 0.325 4.644 4.320 -0.002 0.000 0.270 124 K C -0.285 176.345 176.600 0.049 0.000 1.015 124 K CA -0.059 56.251 56.287 0.039 0.000 0.949 124 K CB 1.370 33.896 32.500 0.043 0.000 0.976 124 K HN -0.096 nan 8.250 nan 0.000 0.472 125 S N 1.920 117.671 115.700 0.086 0.000 2.525 125 S HA 0.415 4.884 4.470 -0.002 0.000 0.278 125 S C -0.112 174.583 174.600 0.157 0.000 1.234 125 S CA -0.599 57.679 58.200 0.131 0.000 1.058 125 S CB 0.336 63.686 63.200 0.250 0.000 0.983 125 S HN 0.331 nan 8.310 nan 0.000 0.495 126 I N 3.127 123.793 120.570 0.160 0.000 2.545 126 I HA 0.371 4.540 4.170 -0.002 0.000 0.292 126 I C -1.117 175.122 176.117 0.203 0.000 1.040 126 I CA -0.895 60.494 61.300 0.149 0.000 1.068 126 I CB 1.878 39.940 38.000 0.102 0.000 1.251 126 I HN 0.361 nan 8.210 nan 0.000 0.424 127 L N 8.133 129.445 121.223 0.148 0.000 2.265 127 L HA 0.557 4.896 4.340 -0.002 0.000 0.289 127 L C -0.894 176.037 176.870 0.101 0.000 1.033 127 L CA -0.256 54.662 54.840 0.131 0.000 0.814 127 L CB 1.361 43.415 42.059 -0.009 0.000 1.203 127 L HN 0.319 nan 8.230 nan 0.000 0.423 128 V N 6.765 126.752 119.914 0.123 0.000 2.370 128 V HA 0.380 4.499 4.120 -0.002 0.000 0.279 128 V C 0.154 176.348 176.094 0.167 0.000 1.029 128 V CA -0.536 61.825 62.300 0.100 0.000 0.870 128 V CB 1.398 33.244 31.823 0.039 0.000 0.984 128 V HN 0.615 nan 8.190 nan 0.000 0.451 129 L N 5.058 126.396 121.223 0.191 0.000 2.264 129 L HA 0.802 5.141 4.340 -0.002 0.000 0.289 129 L C 0.721 177.752 176.870 0.268 0.000 1.044 129 L CA -0.069 54.969 54.840 0.330 0.000 0.807 129 L CB 1.006 43.259 42.059 0.323 0.000 1.192 129 L HN 0.920 nan 8.230 nan 0.000 0.425 130 G N 2.606 111.563 108.800 0.262 0.000 3.055 130 G HA2 0.110 4.069 3.960 -0.002 0.000 0.686 130 G HA3 0.110 4.069 3.960 -0.002 0.000 0.686 130 G C -0.277 174.643 174.900 0.034 0.000 1.087 130 G CA -0.299 44.862 45.100 0.101 0.000 0.779 130 G HN 0.922 nan 8.290 nan 0.000 0.599 131 A N 1.509 124.317 122.820 -0.020 0.000 2.631 131 A HA 0.795 5.114 4.320 -0.002 0.000 0.294 131 A C 1.321 178.902 177.584 -0.005 0.000 1.156 131 A CA 1.163 53.192 52.037 -0.014 0.000 0.963 131 A CB -0.079 18.900 19.000 -0.034 0.000 1.202 131 A HN 2.176 nan 8.150 nan 0.000 0.523 132 G N -1.168 107.633 108.800 0.001 0.000 2.510 132 G HA2 0.414 4.373 3.960 -0.002 0.000 0.280 132 G HA3 0.414 4.373 3.960 -0.002 0.000 0.280 132 G C 1.144 176.056 174.900 0.019 0.000 1.386 132 G CA 0.122 45.227 45.100 0.009 0.000 1.047 132 G HN 0.501 nan 8.290 nan 0.000 0.527 133 G N -0.324 108.490 108.800 0.023 0.000 2.442 133 G HA2 0.005 3.964 3.960 -0.002 0.000 0.219 133 G HA3 0.005 3.964 3.960 -0.002 0.000 0.219 133 G C 1.870 176.787 174.900 0.028 0.000 1.141 133 G CA 1.743 46.861 45.100 0.030 0.000 0.763 133 G HN 0.951 nan 8.290 nan 0.000 0.554 134 A N 0.898 123.733 122.820 0.025 0.000 2.121 134 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 134 A C 2.619 180.195 177.584 -0.013 0.000 1.154 134 A CA 2.108 54.159 52.037 0.023 0.000 0.679 134 A CB -0.413 18.609 19.000 0.037 0.000 0.795 134 A HN 0.704 nan 8.150 nan 0.000 0.458 135 S N -0.592 115.093 115.700 -0.024 0.000 2.470 135 S HA -0.053 4.416 4.470 -0.002 0.000 0.225 135 S C 1.888 176.412 174.600 -0.126 0.000 1.006 135 S CA 0.586 58.741 58.200 -0.075 0.000 0.934 135 S CB -0.337 62.836 63.200 -0.045 0.000 0.778 135 S HN 0.578 nan 8.310 nan 0.000 0.517 136 R N 1.501 121.961 120.500 -0.067 0.000 2.115 136 R HA -0.110 4.229 4.340 -0.002 0.000 0.239 136 R C 2.738 178.963 176.300 -0.126 0.000 1.133 136 R CA 1.871 57.924 56.100 -0.078 0.000 0.935 136 R CB -0.951 29.384 30.300 0.059 0.000 0.853 136 R HN 0.587 nan 8.270 nan 0.000 0.433 137 A N 0.268 123.072 122.820 -0.027 0.000 1.902 137 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 137 A C 2.367 179.956 177.584 0.009 0.000 1.181 137 A CA 1.463 53.540 52.037 0.067 0.000 0.623 137 A CB -0.458 18.632 19.000 0.150 0.000 0.818 137 A HN 0.155 nan 8.150 nan 0.000 0.443 138 V N 0.163 119.947 119.914 -0.217 0.000 2.295 138 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 138 V C 2.416 178.300 176.094 -0.350 0.000 1.049 138 V CA 2.008 63.980 62.300 -0.547 0.000 1.024 138 V CB -0.703 30.639 31.823 -0.801 0.000 0.648 138 V HN 0.568 nan 8.190 nan 0.000 0.447 139 I N -0.892 119.477 120.570 -0.335 0.000 2.163 139 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 139 I C 2.456 178.323 176.117 -0.417 0.000 1.085 139 I CA 2.212 63.275 61.300 -0.394 0.000 1.347 139 I CB -0.435 37.212 38.000 -0.589 0.000 1.044 139 I HN 0.400 nan 8.210 nan 0.000 0.408 140 Y N 1.659 121.629 120.300 -0.550 0.000 2.181 140 Y HA -0.294 4.255 4.550 -0.001 0.000 0.288 140 Y C 2.476 178.297 175.900 -0.132 0.000 1.146 140 Y CA 1.493 59.386 58.100 -0.345 0.000 1.164 140 Y CB -0.388 37.928 38.460 -0.239 0.000 0.982 140 Y HN 0.121 nan 8.280 nan 0.000 0.515 141 A N 0.556 123.433 122.820 0.095 0.000 1.877 141 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 141 A C 2.284 179.914 177.584 0.076 0.000 1.186 141 A CA 1.996 54.191 52.037 0.264 0.000 0.620 141 A CB -1.187 18.157 19.000 0.573 0.000 0.822 141 A HN 0.568 nan 8.150 nan 0.000 0.443 142 L N -0.642 120.601 121.223 0.034 0.000 2.056 142 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 142 L C 2.521 179.348 176.870 -0.071 0.000 1.078 142 L CA 1.032 55.887 54.840 0.024 0.000 0.749 142 L CB -0.635 41.439 42.059 0.025 0.000 0.901 142 L HN 0.239 nan 8.230 nan 0.000 0.433 143 V N 0.180 119.998 119.914 -0.160 0.000 2.343 143 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 143 V C 2.582 178.556 176.094 -0.200 0.000 1.051 143 V CA 1.937 64.139 62.300 -0.164 0.000 1.036 143 V CB -0.561 31.170 31.823 -0.154 0.000 0.654 143 V HN 0.453 nan 8.190 nan 0.000 0.451 144 K N 0.226 120.414 120.400 -0.354 0.000 2.103 144 K HA -0.253 4.066 4.320 -0.002 0.000 0.207 144 K C 1.861 178.385 176.600 -0.128 0.000 1.048 144 K CA 1.944 58.032 56.287 -0.331 0.000 0.930 144 K CB -0.062 32.111 32.500 -0.546 0.000 0.716 144 K HN 0.410 nan 8.250 nan 0.000 0.444 145 E N -0.759 119.402 120.200 -0.066 0.000 2.476 145 E HA 0.068 4.417 4.350 -0.002 0.000 0.191 145 E C 0.283 176.871 176.600 -0.019 0.000 1.064 145 E CA 0.620 57.016 56.400 -0.007 0.000 0.866 145 E CB 0.264 29.987 29.700 0.037 0.000 0.952 145 E HN 0.525 nan 8.360 nan 0.000 0.492 146 G N -0.320 108.454 108.800 -0.043 0.000 2.160 146 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 146 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 146 G C 0.245 175.127 174.900 -0.031 0.000 1.022 146 G CA 0.148 45.226 45.100 -0.037 0.000 0.741 146 G HN 0.515 nan 8.290 nan 0.000 0.508 147 A N -0.532 122.270 122.820 -0.030 0.000 2.279 147 A HA 0.765 5.084 4.320 -0.002 0.000 0.303 147 A C 0.546 178.097 177.584 -0.055 0.000 1.108 147 A CA -0.431 51.592 52.037 -0.022 0.000 0.830 147 A CB 0.903 19.907 19.000 0.005 0.000 1.106 147 A HN 0.270 nan 8.150 nan 0.000 0.493 148 K N 1.603 121.963 120.400 -0.067 0.000 2.262 148 K HA 0.444 4.763 4.320 -0.002 0.000 0.282 148 K C -1.259 175.225 176.600 -0.193 0.000 1.066 148 K CA -0.089 56.106 56.287 -0.153 0.000 0.901 148 K CB 0.544 32.941 32.500 -0.171 0.000 1.089 148 K HN 0.379 nan 8.250 nan 0.000 0.476 149 V N 6.007 125.788 119.914 -0.222 0.000 2.394 149 V HA 0.408 4.527 4.120 -0.002 0.000 0.282 149 V C -0.324 175.625 176.094 -0.242 0.000 1.031 149 V CA -0.747 61.457 62.300 -0.160 0.000 0.881 149 V CB 0.701 32.470 31.823 -0.090 0.000 0.982 149 V HN 0.476 nan 8.190 nan 0.000 0.451 150 F N 4.609 124.570 119.950 0.017 0.000 2.436 150 F HA 0.612 5.138 4.527 -0.002 0.000 0.340 150 F C -0.005 175.822 175.800 0.044 0.000 1.113 150 F CA -0.562 57.454 58.000 0.028 0.000 1.022 150 F CB 1.540 40.551 39.000 0.018 0.000 1.128 150 F HN 0.234 nan 8.300 nan 0.000 0.466 151 L N 3.378 124.751 121.223 0.250 0.000 2.346 151 L HA 0.490 4.829 4.340 -0.002 0.000 0.276 151 L C -1.616 175.400 176.870 0.243 0.000 1.006 151 L CA -0.739 54.216 54.840 0.191 0.000 0.817 151 L CB 2.031 44.154 42.059 0.106 0.000 1.272 151 L HN 0.824 nan 8.230 nan 0.000 0.421 152 W N 5.649 126.973 121.300 0.041 0.000 2.936 152 W HA 0.523 5.182 4.660 -0.001 0.000 0.338 152 W C -1.268 175.270 176.519 0.031 0.000 1.121 152 W CA -0.401 56.959 57.345 0.025 0.000 1.209 152 W CB 1.690 31.147 29.460 -0.004 0.000 1.420 152 W HN 0.434 nan 8.180 nan 0.000 0.516 153 N N 1.838 119.857 118.700 -1.136 0.000 2.396 153 N HA 0.288 5.027 4.740 -0.002 0.000 0.275 153 N C 0.562 175.117 175.510 -1.591 0.000 1.218 153 N CA -0.627 51.738 53.050 -1.141 0.000 0.812 153 N CB 1.589 39.799 38.487 -0.462 0.000 1.592 153 N HN 0.470 nan 8.380 nan 0.000 0.480 154 R N -0.354 119.463 120.500 -1.138 0.000 2.103 154 R HA -0.050 4.289 4.340 -0.002 0.000 0.242 154 R C 0.478 176.566 176.300 -0.352 0.000 1.142 154 R CA 1.904 57.654 56.100 -0.585 0.000 0.960 154 R CB -1.326 28.855 30.300 -0.199 0.000 0.858 154 R HN 0.609 nan 8.270 nan 0.000 0.439 155 T N -2.200 112.174 114.554 -0.300 0.000 2.772 155 T HA 0.354 4.703 4.350 -0.002 0.000 0.288 155 T C 0.461 175.042 174.700 -0.197 0.000 0.994 155 T CA -1.056 60.936 62.100 -0.180 0.000 0.951 155 T CB 1.968 70.769 68.868 -0.110 0.000 0.933 155 T HN 0.187 nan 8.240 nan 0.000 0.447 156 K N 1.545 121.849 120.400 -0.159 0.000 2.286 156 K HA -0.157 4.162 4.320 -0.002 0.000 0.203 156 K C 1.754 178.305 176.600 -0.083 0.000 1.045 156 K CA 1.235 57.447 56.287 -0.125 0.000 0.935 156 K CB 0.089 32.550 32.500 -0.066 0.000 0.737 156 K HN 0.611 nan 8.250 nan 0.000 0.460 157 E N 0.657 120.815 120.200 -0.069 0.000 2.085 157 E HA -0.220 4.129 4.350 -0.002 0.000 0.194 157 E C 1.781 178.355 176.600 -0.043 0.000 0.994 157 E CA 1.178 57.550 56.400 -0.045 0.000 0.801 157 E CB -0.067 29.610 29.700 -0.037 0.000 0.743 157 E HN 0.301 nan 8.360 nan 0.000 0.453 158 K N 0.355 120.720 120.400 -0.059 0.000 2.097 158 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 158 K C 2.074 178.655 176.600 -0.032 0.000 1.049 158 K CA 1.114 57.374 56.287 -0.044 0.000 0.933 158 K CB -0.049 32.415 32.500 -0.061 0.000 0.717 158 K HN 0.081 nan 8.250 nan 0.000 0.442 159 A N 1.178 123.965 122.820 -0.055 0.000 1.873 159 A HA -0.137 4.182 4.320 -0.002 0.000 0.215 159 A C 2.031 179.618 177.584 0.004 0.000 1.186 159 A CA 1.291 53.311 52.037 -0.027 0.000 0.616 159 A CB -0.530 18.436 19.000 -0.056 0.000 0.823 159 A HN 0.273 nan 8.150 nan 0.000 0.442 160 I N -0.491 120.075 120.570 -0.007 0.000 2.286 160 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 160 I C 2.413 178.534 176.117 0.006 0.000 1.115 160 I CA 1.631 62.934 61.300 0.004 0.000 1.392 160 I CB -0.310 37.687 38.000 -0.004 0.000 1.065 160 I HN 0.343 nan 8.210 nan 0.000 0.418 161 K N 0.762 121.163 120.400 0.002 0.000 2.026 161 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 161 K C 2.114 178.724 176.600 0.016 0.000 1.048 161 K CA 1.213 57.501 56.287 0.001 0.000 0.929 161 K CB -0.219 32.279 32.500 -0.003 0.000 0.713 161 K HN 0.251 nan 8.250 nan 0.000 0.439 162 L N 0.672 121.926 121.223 0.052 0.000 2.131 162 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 162 L C 2.338 179.290 176.870 0.136 0.000 1.092 162 L CA 0.816 55.733 54.840 0.130 0.000 0.759 162 L CB -0.409 41.751 42.059 0.169 0.000 0.903 162 L HN 0.242 nan 8.230 nan 0.000 0.435 163 A N -1.072 121.797 122.820 0.082 0.000 2.225 163 A HA -0.183 4.136 4.320 -0.002 0.000 0.215 163 A C 2.082 179.680 177.584 0.024 0.000 1.164 163 A CA 1.067 53.144 52.037 0.067 0.000 0.710 163 A CB -0.230 18.796 19.000 0.044 0.000 0.780 163 A HN 0.513 nan 8.150 nan 0.000 0.473 164 Q N -0.951 118.844 119.800 -0.008 0.000 2.302 164 Q HA -0.009 4.330 4.340 -0.002 0.000 0.202 164 Q C 1.835 177.766 176.000 -0.114 0.000 0.936 164 Q CA 1.201 56.975 55.803 -0.048 0.000 0.886 164 Q CB 0.020 28.729 28.738 -0.047 0.000 0.986 164 Q HN 0.747 nan 8.270 nan 0.000 0.487 165 K N -0.621 119.665 120.400 -0.190 0.000 2.334 165 K HA 0.098 4.417 4.320 -0.002 0.000 0.195 165 K C -0.448 175.729 176.600 -0.705 0.000 1.045 165 K CA 0.232 56.235 56.287 -0.475 0.000 1.004 165 K CB 0.600 32.709 32.500 -0.653 0.000 0.837 165 K HN -0.128 nan 8.250 nan 0.000 0.510 166 F N 1.002 120.944 119.950 -0.013 0.000 2.576 166 F HA 0.341 4.867 4.527 -0.002 0.000 0.313 166 F C -2.359 173.420 175.800 -0.034 0.000 1.078 166 F CA -2.890 55.098 58.000 -0.020 0.000 0.921 166 F CB 1.702 40.694 39.000 -0.014 0.000 1.232 166 F HN -0.139 nan 8.300 nan 0.000 0.459 167 P HA 0.225 nan 4.420 nan 0.000 0.273 167 P C -1.410 175.902 177.300 0.019 0.000 1.428 167 P CA 0.189 63.317 63.100 0.047 0.000 0.995 167 P CB 0.350 32.059 31.700 0.014 0.000 1.286 168 L N 0.627 121.858 121.223 0.013 0.000 2.568 168 L HA 0.663 5.002 4.340 -0.002 0.000 0.257 168 L C -1.106 175.746 176.870 -0.031 0.000 1.024 168 L CA -1.206 53.614 54.840 -0.034 0.000 0.854 168 L CB 1.860 43.922 42.059 0.005 0.000 1.460 168 L HN 0.185 nan 8.230 nan 0.000 0.409 169 E N 0.748 120.908 120.200 -0.065 0.000 2.145 169 E HA 0.580 4.929 4.350 -0.002 0.000 0.270 169 E C -1.205 175.486 176.600 0.152 0.000 0.906 169 E CA -0.692 55.725 56.400 0.029 0.000 0.761 169 E CB 2.136 31.837 29.700 0.002 0.000 1.116 169 E HN 0.537 nan 8.360 nan 0.000 0.408 170 V N 4.426 124.416 119.914 0.128 0.000 2.686 170 V HA 0.186 4.305 4.120 -0.002 0.000 0.295 170 V C 0.111 176.309 176.094 0.173 0.000 1.055 170 V CA -0.344 62.037 62.300 0.135 0.000 1.050 170 V CB 1.306 33.175 31.823 0.076 0.000 0.984 170 V HN 0.474 nan 8.190 nan 0.000 0.482 171 V N 4.092 124.124 119.914 0.197 0.000 2.864 171 V HA 0.377 4.496 4.120 -0.002 0.000 0.314 171 V C 0.870 177.099 176.094 0.225 0.000 1.073 171 V CA -0.747 61.662 62.300 0.181 0.000 0.956 171 V CB 2.017 33.923 31.823 0.138 0.000 1.023 171 V HN 0.865 nan 8.190 nan 0.000 0.435 172 N N 1.489 120.292 118.700 0.172 0.000 2.171 172 N HA -0.047 4.692 4.740 -0.002 0.000 0.184 172 N C 0.648 176.377 175.510 0.366 0.000 1.021 172 N CA 1.336 54.506 53.050 0.200 0.000 0.854 172 N CB 0.227 38.780 38.487 0.109 0.000 0.994 172 N HN 0.810 nan 8.380 nan 0.000 0.426 173 S N -1.067 114.755 115.700 0.203 0.000 2.564 173 S HA 0.453 4.922 4.470 -0.002 0.000 0.274 173 S C -2.542 171.853 174.600 -0.340 0.000 1.124 173 S CA -1.239 56.936 58.200 -0.041 0.000 0.869 173 S CB 2.670 65.835 63.200 -0.058 0.000 1.105 173 S HN -0.288 nan 8.310 nan 0.000 0.472 174 P HA -0.110 nan 4.420 nan 0.000 0.216 174 P C 1.326 178.257 177.300 -0.614 0.000 1.153 174 P CA 1.273 63.897 63.100 -0.794 0.000 0.848 174 P CB 0.011 30.952 31.700 -1.264 0.000 0.787 175 E N 0.305 120.223 120.200 -0.469 0.000 2.265 175 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 175 E C 1.600 178.075 176.600 -0.209 0.000 0.996 175 E CA 1.018 57.251 56.400 -0.278 0.000 0.832 175 E CB -1.034 28.583 29.700 -0.138 0.000 0.756 175 E HN 0.422 nan 8.360 nan 0.000 0.491 176 E N 0.422 120.496 120.200 -0.210 0.000 2.160 176 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 176 E C 1.479 177.945 176.600 -0.223 0.000 0.991 176 E CA 1.309 57.609 56.400 -0.167 0.000 0.810 176 E CB 0.263 29.886 29.700 -0.129 0.000 0.742 176 E HN 0.119 nan 8.360 nan 0.000 0.466 177 V N 0.575 120.301 119.914 -0.313 0.000 3.330 177 V HA 0.115 4.234 4.120 -0.002 0.000 0.309 177 V C 1.276 177.198 176.094 -0.287 0.000 1.481 177 V CA -0.112 61.948 62.300 -0.401 0.000 1.068 177 V CB 0.205 31.537 31.823 -0.819 0.000 0.935 177 V HN 0.178 nan 8.190 nan 0.000 0.453 178 I N 0.262 120.692 120.570 -0.233 0.000 2.194 178 I HA -0.229 3.940 4.170 -0.002 0.000 0.246 178 I C 1.876 178.034 176.117 0.068 0.000 1.093 178 I CA 2.339 63.560 61.300 -0.132 0.000 1.355 178 I CB 0.110 38.031 38.000 -0.133 0.000 1.046 178 I HN 0.362 nan 8.210 nan 0.000 0.413 179 D N 0.625 121.032 120.400 0.012 0.000 2.312 179 D HA -0.103 4.536 4.640 -0.002 0.000 0.211 179 D C 1.787 178.097 176.300 0.016 0.000 0.964 179 D CA 0.790 54.804 54.000 0.023 0.000 0.877 179 D CB 0.026 40.816 40.800 -0.016 0.000 0.924 179 D HN 0.463 nan 8.370 nan 0.000 0.515 180 K N 0.306 120.695 120.400 -0.019 0.000 2.393 180 K HA 0.117 4.436 4.320 -0.002 0.000 0.193 180 K C 0.359 176.999 176.600 0.067 0.000 1.026 180 K CA 0.059 56.345 56.287 -0.002 0.000 1.064 180 K CB 1.522 33.980 32.500 -0.070 0.000 0.833 180 K HN -0.035 nan 8.250 nan 0.000 0.521 181 V N 1.271 121.238 119.914 0.088 0.000 2.630 181 V HA 0.087 4.206 4.120 -0.002 0.000 0.305 181 V C 0.657 176.878 176.094 0.213 0.000 1.046 181 V CA -0.345 62.041 62.300 0.145 0.000 0.934 181 V CB 1.849 33.720 31.823 0.080 0.000 1.003 181 V HN 0.041 nan 8.190 nan 0.000 0.451 182 Q N 1.776 121.683 119.800 0.178 0.000 2.373 182 Q HA 0.246 4.585 4.340 -0.002 0.000 0.210 182 Q C -0.145 175.965 176.000 0.183 0.000 0.913 182 Q CA 0.603 56.522 55.803 0.194 0.000 0.911 182 Q CB 0.629 29.437 28.738 0.116 0.000 1.040 182 Q HN 0.613 nan 8.270 nan 0.000 0.521 183 V N 0.878 120.860 119.914 0.113 0.000 2.656 183 V HA 0.475 4.594 4.120 -0.002 0.000 0.307 183 V C -0.655 175.455 176.094 0.026 0.000 1.051 183 V CA -0.772 61.571 62.300 0.072 0.000 0.893 183 V CB 2.235 34.113 31.823 0.092 0.000 0.999 183 V HN 0.064 nan 8.190 nan 0.000 0.426 184 I N 3.950 124.517 120.570 -0.006 0.000 2.436 184 I HA 0.589 4.758 4.170 -0.002 0.000 0.289 184 I C -1.017 175.143 176.117 0.071 0.000 1.010 184 I CA -0.843 60.454 61.300 -0.004 0.000 1.098 184 I CB 2.157 40.120 38.000 -0.062 0.000 1.266 184 I HN 0.273 nan 8.210 nan 0.000 0.434 185 V N 4.791 124.766 119.914 0.103 0.000 2.483 185 V HA 0.325 4.444 4.120 -0.002 0.000 0.297 185 V C -0.361 175.809 176.094 0.127 0.000 1.027 185 V CA -0.743 61.638 62.300 0.136 0.000 0.855 185 V CB 1.880 33.794 31.823 0.152 0.000 0.995 185 V HN 0.746 nan 8.190 nan 0.000 0.424 186 N N 2.657 121.436 118.700 0.133 0.000 2.438 186 N HA 0.402 5.141 4.740 -0.002 0.000 0.282 186 N C 0.657 176.240 175.510 0.122 0.000 1.037 186 N CA 0.229 53.366 53.050 0.146 0.000 0.942 186 N CB 1.846 40.418 38.487 0.143 0.000 1.136 186 N HN 0.758 nan 8.380 nan 0.000 0.481 187 T N -1.423 113.201 114.554 0.117 0.000 3.043 187 T HA 0.143 4.492 4.350 -0.002 0.000 0.272 187 T C 0.660 175.419 174.700 0.097 0.000 0.990 187 T CA 0.037 62.188 62.100 0.084 0.000 0.897 187 T CB -0.734 68.153 68.868 0.032 0.000 1.111 187 T HN 0.530 nan 8.240 nan 0.000 0.529 188 T N 0.395 115.027 114.554 0.130 0.000 2.824 188 T HA 0.430 4.779 4.350 -0.002 0.000 0.277 188 T C 1.410 176.181 174.700 0.118 0.000 0.975 188 T CA 0.076 62.252 62.100 0.127 0.000 0.966 188 T CB 1.360 70.331 68.868 0.172 0.000 1.054 188 T HN 0.179 nan 8.240 nan 0.000 0.533 189 S N -0.705 115.058 115.700 0.104 0.000 2.593 189 S HA 0.142 4.611 4.470 -0.002 0.000 0.217 189 S C 0.628 175.291 174.600 0.105 0.000 0.966 189 S CA -0.545 57.715 58.200 0.099 0.000 0.914 189 S CB -0.526 62.722 63.200 0.079 0.000 0.776 189 S HN 0.613 nan 8.310 nan 0.000 0.523 190 V N 2.540 122.526 119.914 0.120 0.000 2.450 190 V HA 0.539 4.658 4.120 -0.002 0.000 0.281 190 V C 1.414 177.578 176.094 0.117 0.000 1.019 190 V CA 0.797 63.169 62.300 0.120 0.000 1.062 190 V CB -0.243 31.669 31.823 0.148 0.000 0.979 190 V HN 0.679 nan 8.190 nan 0.000 0.477 191 G N 3.458 112.316 108.800 0.096 0.000 2.551 191 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.186 191 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.186 191 G C 0.584 175.523 174.900 0.066 0.000 1.002 191 G CA 0.047 45.194 45.100 0.079 0.000 0.723 191 G HN 0.523 nan 8.290 nan 0.000 0.481 192 L N 0.196 121.469 121.223 0.084 0.000 2.083 192 L HA 0.151 4.490 4.340 -0.002 0.000 0.209 192 L C 1.335 178.248 176.870 0.072 0.000 1.083 192 L CA 1.259 56.157 54.840 0.096 0.000 0.752 192 L CB -0.209 41.923 42.059 0.121 0.000 0.899 192 L HN 0.157 nan 8.230 nan 0.000 0.433 193 K N -0.315 120.121 120.400 0.061 0.000 2.164 193 K HA 0.137 4.456 4.320 -0.002 0.000 0.258 193 K C 0.198 176.820 176.600 0.036 0.000 0.951 193 K CA -0.648 55.668 56.287 0.047 0.000 0.844 193 K CB 1.557 34.085 32.500 0.047 0.000 1.099 193 K HN -0.155 nan 8.250 nan 0.000 0.435 194 D N 2.084 122.499 120.400 0.026 0.000 2.264 194 D HA -0.137 4.502 4.640 -0.002 0.000 0.208 194 D C 0.942 177.255 176.300 0.021 0.000 0.966 194 D CA 1.152 55.164 54.000 0.019 0.000 0.864 194 D CB 0.451 41.258 40.800 0.011 0.000 0.933 194 D HN 0.610 nan 8.370 nan 0.000 0.499 195 E N 0.866 121.080 120.200 0.023 0.000 2.347 195 E HA -0.065 4.284 4.350 -0.002 0.000 0.196 195 E C 0.036 176.651 176.600 0.024 0.000 1.008 195 E CA 0.255 56.668 56.400 0.021 0.000 0.852 195 E CB -0.068 29.645 29.700 0.022 0.000 0.783 195 E HN 0.154 nan 8.360 nan 0.000 0.505 196 D N 3.635 124.055 120.400 0.032 0.000 2.424 196 D HA 0.106 4.745 4.640 -0.002 0.000 0.244 196 D C -1.880 174.437 176.300 0.028 0.000 1.134 196 D CA -1.444 52.579 54.000 0.038 0.000 0.881 196 D CB 0.681 41.514 40.800 0.056 0.000 1.191 196 D HN 0.078 nan 8.370 nan 0.000 0.445 197 P HA 0.132 nan 4.420 nan 0.000 0.278 197 P C -0.392 176.875 177.300 -0.056 0.000 1.258 197 P CA -0.523 62.563 63.100 -0.022 0.000 0.811 197 P CB 1.102 32.790 31.700 -0.021 0.000 1.063 198 E N 0.614 120.702 120.200 -0.187 0.000 2.413 198 E HA 0.038 4.387 4.350 -0.002 0.000 0.263 198 E C 1.317 177.682 176.600 -0.392 0.000 1.015 198 E CA -0.131 55.976 56.400 -0.489 0.000 0.916 198 E CB 0.435 29.498 29.700 -1.061 0.000 0.947 198 E HN 0.355 nan 8.360 nan 0.000 0.440 199 I N 2.133 122.536 120.570 -0.279 0.000 2.286 199 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 199 I C 0.841 176.896 176.117 -0.103 0.000 1.115 199 I CA 1.291 62.574 61.300 -0.029 0.000 1.392 199 I CB -0.159 37.977 38.000 0.226 0.000 1.065 199 I HN 0.437 nan 8.210 nan 0.000 0.418 200 F N -2.380 117.302 119.950 -0.446 0.000 2.923 200 F HA 0.409 4.935 4.527 -0.002 0.000 0.323 200 F C -0.359 175.152 175.800 -0.481 0.000 1.189 200 F CA -1.586 56.175 58.000 -0.397 0.000 0.930 200 F CB 0.200 38.994 39.000 -0.343 0.000 1.414 200 F HN -0.359 nan 8.300 nan 0.000 0.496 201 N N 1.271 119.942 118.700 -0.047 0.000 2.410 201 N HA -0.006 4.733 4.740 -0.002 0.000 0.281 201 N C 0.379 175.819 175.510 -0.117 0.000 1.241 201 N CA 0.170 53.141 53.050 -0.131 0.000 0.998 201 N CB -0.442 38.057 38.487 0.020 0.000 1.376 201 N HN 0.620 nan 8.380 nan 0.000 0.490 202 Y N 0.963 121.048 120.300 -0.358 0.000 2.465 202 Y HA -0.141 4.407 4.550 -0.002 0.000 0.289 202 Y C 1.567 177.409 175.900 -0.096 0.000 1.150 202 Y CA 0.491 58.371 58.100 -0.368 0.000 1.293 202 Y CB -0.150 38.099 38.460 -0.352 0.000 0.977 202 Y HN 0.512 nan 8.280 nan 0.000 0.556 203 D N -0.301 120.149 120.400 0.084 0.000 2.350 203 D HA -0.092 4.547 4.640 -0.002 0.000 0.216 203 D C 1.880 178.244 176.300 0.108 0.000 0.968 203 D CA 0.705 54.751 54.000 0.077 0.000 0.894 203 D CB -0.029 40.794 40.800 0.038 0.000 0.909 203 D HN 0.371 nan 8.370 nan 0.000 0.520 204 L N 0.461 121.786 121.223 0.169 0.000 2.492 204 L HA 0.113 4.452 4.340 -0.002 0.000 0.223 204 L C 1.061 178.084 176.870 0.254 0.000 1.132 204 L CA -0.034 54.919 54.840 0.188 0.000 0.850 204 L CB 0.037 42.219 42.059 0.206 0.000 0.966 204 L HN -0.118 nan 8.230 nan 0.000 0.454 205 I N 0.715 121.460 120.570 0.292 0.000 2.648 205 I HA -0.044 4.125 4.170 -0.002 0.000 0.284 205 I C 0.468 176.742 176.117 0.261 0.000 1.153 205 I CA 0.611 62.140 61.300 0.382 0.000 1.426 205 I CB 0.458 38.603 38.000 0.242 0.000 1.381 205 I HN 0.092 nan 8.210 nan 0.000 0.571 206 K N 4.982 125.529 120.400 0.245 0.000 2.211 206 K HA 0.276 4.595 4.320 -0.002 0.000 0.237 206 K C 0.698 177.280 176.600 -0.030 0.000 1.002 206 K CA -0.936 55.316 56.287 -0.058 0.000 0.885 206 K CB 1.672 33.986 32.500 -0.310 0.000 1.136 206 K HN 0.395 nan 8.250 nan 0.000 0.448 207 K N 0.761 121.135 120.400 -0.043 0.000 2.152 207 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 207 K C 0.305 176.893 176.600 -0.020 0.000 1.048 207 K CA 1.869 58.145 56.287 -0.018 0.000 0.933 207 K CB 0.106 32.592 32.500 -0.023 0.000 0.721 207 K HN 0.447 nan 8.250 nan 0.000 0.447 208 D N -0.177 120.180 120.400 -0.072 0.000 2.349 208 D HA 0.023 4.662 4.640 -0.002 0.000 0.224 208 D C -0.290 176.017 176.300 0.012 0.000 1.029 208 D CA 0.315 54.286 54.000 -0.048 0.000 0.879 208 D CB -0.043 40.712 40.800 -0.073 0.000 0.906 208 D HN 0.315 nan 8.370 nan 0.000 0.528 209 H N -0.742 118.337 119.070 0.015 0.000 2.690 209 H HA 0.273 4.828 4.556 -0.001 0.000 0.365 209 H C -0.297 175.041 175.328 0.017 0.000 1.142 209 H CA -0.365 55.697 56.048 0.023 0.000 1.417 209 H CB 1.276 31.059 29.762 0.034 0.000 1.446 209 H HN -0.251 nan 8.280 nan 0.000 0.599 210 V N 4.790 124.800 119.914 0.160 0.000 2.326 210 V HA 0.139 4.258 4.120 -0.002 0.000 0.281 210 V C -0.592 175.529 176.094 0.046 0.000 1.015 210 V CA -0.510 61.835 62.300 0.075 0.000 0.823 210 V CB 1.219 33.077 31.823 0.057 0.000 1.009 210 V HN 0.410 nan 8.190 nan 0.000 0.436 211 V N 5.949 125.879 119.914 0.026 0.000 2.384 211 V HA 0.557 4.676 4.120 -0.002 0.000 0.287 211 V C -0.188 175.915 176.094 0.015 0.000 1.020 211 V CA -0.658 61.645 62.300 0.006 0.000 0.850 211 V CB 1.882 33.688 31.823 -0.029 0.000 0.987 211 V HN 0.524 nan 8.190 nan 0.000 0.436 212 V N 3.920 123.864 119.914 0.050 0.000 2.604 212 V HA 0.637 4.756 4.120 -0.002 0.000 0.305 212 V C -1.321 174.833 176.094 0.100 0.000 1.043 212 V CA -0.278 62.069 62.300 0.078 0.000 0.888 212 V CB 2.102 34.003 31.823 0.130 0.000 0.995 212 V HN 0.975 nan 8.190 nan 0.000 0.429 213 D N 4.304 124.756 120.400 0.086 0.000 2.505 213 D HA 0.327 4.966 4.640 -0.002 0.000 0.249 213 D C 0.803 177.180 176.300 0.128 0.000 1.082 213 D CA -0.436 53.619 54.000 0.091 0.000 0.839 213 D CB 2.041 42.864 40.800 0.039 0.000 1.317 213 D HN 0.606 nan 8.370 nan 0.000 0.497 214 I N 1.216 121.877 120.570 0.152 0.000 3.428 214 I HA 0.227 4.396 4.170 -0.002 0.000 0.286 214 I C 0.496 176.717 176.117 0.174 0.000 1.287 214 I CA -0.032 61.374 61.300 0.175 0.000 1.396 214 I CB 0.004 38.107 38.000 0.171 0.000 1.062 214 I HN 0.182 nan 8.210 nan 0.000 0.471 215 I N 2.377 123.042 120.570 0.159 0.000 2.618 215 I HA -0.125 4.044 4.170 -0.002 0.000 0.284 215 I C 1.317 177.559 176.117 0.209 0.000 1.146 215 I CA -0.292 61.132 61.300 0.206 0.000 1.425 215 I CB 0.580 38.665 38.000 0.142 0.000 1.383 215 I HN 0.294 nan 8.210 nan 0.000 0.562 216 Y N 5.919 126.252 120.300 0.055 0.000 2.716 216 Y HA -0.017 4.532 4.550 -0.002 0.000 0.302 216 Y C 0.437 176.354 175.900 0.028 0.000 1.160 216 Y CA -0.395 57.731 58.100 0.044 0.000 1.362 216 Y CB -0.996 37.493 38.460 0.048 0.000 0.988 216 Y HN 0.494 nan 8.280 nan 0.000 0.546 217 K N -0.182 119.957 120.400 -0.435 0.000 2.400 217 K HA 0.407 4.726 4.320 -0.002 0.000 0.246 217 K C -1.078 175.406 176.600 -0.193 0.000 0.995 217 K CA -1.147 54.883 56.287 -0.427 0.000 0.840 217 K CB 1.492 33.623 32.500 -0.615 0.000 1.293 217 K HN -0.047 nan 8.250 nan 0.000 0.445 218 E N 1.602 121.711 120.200 -0.151 0.000 2.406 218 E HA 0.023 4.372 4.350 -0.002 0.000 0.258 218 E C -0.656 175.890 176.600 -0.090 0.000 1.043 218 E CA 0.092 56.432 56.400 -0.099 0.000 0.929 218 E CB 0.279 29.928 29.700 -0.084 0.000 0.969 218 E HN 0.615 nan 8.360 nan 0.000 0.462 219 T N 1.533 116.040 114.554 -0.077 0.000 2.923 219 T HA 0.312 4.661 4.350 -0.002 0.000 0.281 219 T C 1.017 175.671 174.700 -0.078 0.000 0.995 219 T CA -0.758 61.305 62.100 -0.061 0.000 0.985 219 T CB 1.157 70.000 68.868 -0.041 0.000 1.114 219 T HN 0.456 nan 8.240 nan 0.000 0.548 220 K N -0.520 119.854 120.400 -0.042 0.000 2.063 220 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 220 K C 2.067 178.537 176.600 -0.216 0.000 1.048 220 K CA 1.156 57.426 56.287 -0.029 0.000 0.928 220 K CB -0.539 32.032 32.500 0.118 0.000 0.713 220 K HN 0.443 nan 8.250 nan 0.000 0.442 221 L N 1.603 122.574 121.223 -0.419 0.000 1.971 221 L HA -0.210 4.129 4.340 -0.002 0.000 0.215 221 L C 1.913 178.468 176.870 -0.525 0.000 1.072 221 L CA 1.732 55.997 54.840 -0.958 0.000 0.758 221 L CB -0.501 41.170 42.059 -0.647 0.000 0.889 221 L HN 0.136 nan 8.230 nan 0.000 0.433 222 L N -0.781 120.277 121.223 -0.275 0.000 2.141 222 L HA -0.203 4.136 4.340 -0.002 0.000 0.209 222 L C 2.660 179.448 176.870 -0.137 0.000 1.094 222 L CA 1.471 56.211 54.840 -0.168 0.000 0.763 222 L CB -0.586 41.411 42.059 -0.104 0.000 0.908 222 L HN 0.350 nan 8.230 nan 0.000 0.437 223 K N 0.142 120.463 120.400 -0.131 0.000 2.002 223 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 223 K C 2.277 178.827 176.600 -0.083 0.000 1.048 223 K CA 1.179 57.414 56.287 -0.087 0.000 0.930 223 K CB 0.145 32.606 32.500 -0.064 0.000 0.714 223 K HN 0.016 nan 8.250 nan 0.000 0.438 224 K N 0.216 120.548 120.400 -0.113 0.000 2.057 224 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 224 K C 2.097 178.652 176.600 -0.076 0.000 1.049 224 K CA 1.315 57.557 56.287 -0.075 0.000 0.931 224 K CB -0.345 32.126 32.500 -0.049 0.000 0.714 224 K HN 0.241 nan 8.250 nan 0.000 0.440 225 A N 1.632 124.374 122.820 -0.129 0.000 1.902 225 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 225 A C 2.199 179.762 177.584 -0.034 0.000 1.181 225 A CA 1.902 53.897 52.037 -0.071 0.000 0.623 225 A CB -0.384 18.559 19.000 -0.095 0.000 0.818 225 A HN 0.313 nan 8.150 nan 0.000 0.443 226 K N -0.142 120.229 120.400 -0.048 0.000 2.057 226 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 226 K C 1.881 178.468 176.600 -0.021 0.000 1.049 226 K CA 1.678 57.946 56.287 -0.032 0.000 0.931 226 K CB -0.188 32.289 32.500 -0.039 0.000 0.714 226 K HN 0.638 nan 8.250 nan 0.000 0.440 227 E N 0.314 120.500 120.200 -0.023 0.000 2.085 227 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 227 E C 1.757 178.354 176.600 -0.005 0.000 0.994 227 E CA 1.000 57.392 56.400 -0.013 0.000 0.801 227 E CB 0.096 29.789 29.700 -0.011 0.000 0.743 227 E HN 0.120 nan 8.360 nan 0.000 0.453 228 K N -0.506 119.895 120.400 0.001 0.000 2.515 228 K HA -0.036 4.283 4.320 -0.002 0.000 0.196 228 K C 1.201 177.805 176.600 0.007 0.000 1.038 228 K CA 0.853 57.147 56.287 0.012 0.000 0.967 228 K CB 0.372 32.891 32.500 0.032 0.000 0.780 228 K HN 0.359 nan 8.250 nan 0.000 0.483 229 G N 0.482 109.283 108.800 0.001 0.000 2.157 229 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.248 229 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.248 229 G C 0.326 175.229 174.900 0.005 0.000 0.979 229 G CA 0.307 45.407 45.100 -0.001 0.000 0.650 229 G HN 0.546 nan 8.290 nan 0.000 0.529 230 A N -0.123 122.706 122.820 0.016 0.000 2.313 230 A HA 0.664 4.983 4.320 -0.002 0.000 0.261 230 A C 0.660 178.253 177.584 0.016 0.000 1.090 230 A CA 0.123 52.180 52.037 0.032 0.000 0.807 230 A CB 0.390 19.435 19.000 0.075 0.000 1.055 230 A HN 0.419 nan 8.150 nan 0.000 0.492 231 K N 0.556 120.968 120.400 0.021 0.000 2.339 231 K HA 0.352 4.671 4.320 -0.002 0.000 0.286 231 K C -0.669 175.932 176.600 0.001 0.000 1.050 231 K CA -0.287 56.004 56.287 0.005 0.000 0.956 231 K CB 0.363 32.867 32.500 0.005 0.000 0.990 231 K HN 0.485 nan 8.250 nan 0.000 0.475 232 L N 1.199 122.414 121.223 -0.013 0.000 2.323 232 L HA 0.791 5.130 4.340 -0.002 0.000 0.265 232 L C -1.072 175.787 176.870 -0.019 0.000 1.012 232 L CA -1.505 53.323 54.840 -0.020 0.000 0.820 232 L CB 0.535 42.574 42.059 -0.034 0.000 1.334 232 L HN 0.493 nan 8.230 nan 0.000 0.427 233 L N 2.190 123.405 121.223 -0.013 0.000 2.588 233 L HA 0.587 4.926 4.340 -0.002 0.000 0.263 233 L C -0.954 175.923 176.870 0.012 0.000 0.935 233 L CA -0.103 54.733 54.840 -0.007 0.000 0.891 233 L CB 1.500 43.551 42.059 -0.013 0.000 1.318 233 L HN 1.006 nan 8.230 nan 0.000 0.409 234 D N 2.691 123.098 120.400 0.012 0.000 2.506 234 D HA 0.345 4.984 4.640 -0.002 0.000 0.272 234 D C 0.885 177.229 176.300 0.073 0.000 1.214 234 D CA 0.117 54.134 54.000 0.029 0.000 1.067 234 D CB 1.063 41.861 40.800 -0.003 0.000 1.117 234 D HN 0.605 nan 8.370 nan 0.000 0.578 235 G N -0.947 107.918 108.800 0.108 0.000 2.920 235 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.208 235 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.208 235 G C 1.315 176.306 174.900 0.152 0.000 1.159 235 G CA 0.051 45.243 45.100 0.155 0.000 0.784 235 G HN 0.325 nan 8.290 nan 0.000 0.535 236 L N 1.363 122.660 121.223 0.123 0.000 1.989 236 L HA 0.051 4.390 4.340 -0.002 0.000 0.211 236 L C 0.121 177.021 176.870 0.050 0.000 1.071 236 L CA 1.989 56.882 54.840 0.090 0.000 0.749 236 L CB -0.812 41.282 42.059 0.058 0.000 0.890 236 L HN 0.044 nan 8.230 nan 0.000 0.431 237 P HA -0.222 nan 4.420 nan 0.000 0.216 237 P C 1.998 179.425 177.300 0.211 0.000 1.153 237 P CA 1.736 64.928 63.100 0.152 0.000 0.858 237 P CB -0.166 31.621 31.700 0.145 0.000 0.789 238 M N -1.321 118.401 119.600 0.204 0.000 2.117 238 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 238 M C 1.915 178.318 176.300 0.171 0.000 1.065 238 M CA 1.766 57.204 55.300 0.229 0.000 1.114 238 M CB -0.700 32.041 32.600 0.234 0.000 1.361 238 M HN -0.122 nan 8.290 nan 0.000 0.408 239 L N 0.724 122.009 121.223 0.104 0.000 2.017 239 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 239 L C 2.061 178.862 176.870 -0.115 0.000 1.073 239 L CA 1.837 56.713 54.840 0.060 0.000 0.745 239 L CB -0.564 41.538 42.059 0.073 0.000 0.894 239 L HN 0.374 nan 8.230 nan 0.000 0.432 240 L N -2.246 118.760 121.223 -0.361 0.000 2.027 240 L HA -0.229 4.110 4.340 -0.002 0.000 0.206 240 L C 2.450 179.045 176.870 -0.458 0.000 1.074 240 L CA 1.776 56.122 54.840 -0.824 0.000 0.745 240 L CB -0.809 40.606 42.059 -1.073 0.000 0.898 240 L HN 0.382 nan 8.230 nan 0.000 0.433 241 W N 0.902 122.117 121.300 -0.143 0.000 2.333 241 W HA -0.316 4.343 4.660 -0.002 0.000 0.316 241 W C 2.944 179.405 176.519 -0.097 0.000 1.215 241 W CA 1.051 58.351 57.345 -0.075 0.000 1.278 241 W CB -0.295 29.144 29.460 -0.035 0.000 1.154 241 W HN 0.307 nan 8.180 nan 0.000 0.486 242 Q N 0.242 120.152 119.800 0.183 0.000 2.135 242 Q HA -0.105 4.234 4.340 -0.002 0.000 0.204 242 Q C 2.098 178.146 176.000 0.080 0.000 0.981 242 Q CA 2.248 58.110 55.803 0.099 0.000 0.856 242 Q CB -1.599 27.207 28.738 0.114 0.000 0.902 242 Q HN 0.201 nan 8.270 nan 0.000 0.425 243 G N 0.913 109.786 108.800 0.123 0.000 2.402 243 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.216 243 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.216 243 G C 1.510 176.490 174.900 0.134 0.000 1.162 243 G CA 0.898 46.147 45.100 0.250 0.000 0.777 243 G HN 0.382 nan 8.290 nan 0.000 0.539 244 I N 0.533 121.129 120.570 0.042 0.000 2.286 244 I HA -0.118 4.051 4.170 -0.002 0.000 0.248 244 I C 2.676 178.846 176.117 0.088 0.000 1.115 244 I CA 0.920 62.251 61.300 0.052 0.000 1.392 244 I CB 0.002 38.017 38.000 0.025 0.000 1.065 244 I HN 0.099 nan 8.210 nan 0.000 0.418 245 E N 0.690 120.914 120.200 0.040 0.000 2.106 245 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 245 E C 2.320 178.798 176.600 -0.202 0.000 0.984 245 E CA 1.268 57.635 56.400 -0.055 0.000 0.806 245 E CB -0.259 29.390 29.700 -0.084 0.000 0.750 245 E HN 0.489 nan 8.360 nan 0.000 0.458 246 A N 0.748 123.393 122.820 -0.291 0.000 1.902 246 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 246 A C 2.074 179.070 177.584 -0.981 0.000 1.181 246 A CA 1.107 52.679 52.037 -0.776 0.000 0.623 246 A CB -0.808 17.692 19.000 -0.832 0.000 0.818 246 A HN 0.256 nan 8.150 nan 0.000 0.443 247 F N 0.589 120.245 119.950 -0.490 0.000 2.171 247 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 247 F C 2.190 177.952 175.800 -0.063 0.000 1.090 247 F CA 2.154 60.114 58.000 -0.067 0.000 1.293 247 F CB -0.104 38.919 39.000 0.038 0.000 1.013 247 F HN 0.218 nan 8.300 nan 0.000 0.486 248 K N 0.439 120.823 120.400 -0.027 0.000 2.057 248 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 248 K C 2.126 178.617 176.600 -0.181 0.000 1.050 248 K CA 1.812 58.058 56.287 -0.069 0.000 0.935 248 K CB -0.291 32.194 32.500 -0.026 0.000 0.715 248 K HN 0.342 nan 8.250 nan 0.000 0.439 249 I N -0.148 120.229 120.570 -0.322 0.000 2.226 249 I HA -0.276 3.893 4.170 -0.002 0.000 0.245 249 I C 1.943 177.916 176.117 -0.240 0.000 1.100 249 I CA 0.956 62.011 61.300 -0.408 0.000 1.374 249 I CB -0.312 37.259 38.000 -0.716 0.000 1.057 249 I HN 0.361 nan 8.210 nan 0.000 0.413 250 W N 1.117 122.313 121.300 -0.173 0.000 2.409 250 W HA -0.038 4.621 4.660 -0.001 0.000 0.299 250 W C 2.049 178.462 176.519 -0.176 0.000 1.203 250 W CA 0.719 57.997 57.345 -0.112 0.000 1.298 250 W CB -1.025 28.413 29.460 -0.037 0.000 1.127 250 W HN 0.249 nan 8.180 nan 0.000 0.528 251 N N -1.228 117.402 118.700 -0.116 0.000 2.184 251 N HA 0.126 4.865 4.740 -0.002 0.000 0.206 251 N C 1.637 177.075 175.510 -0.121 0.000 1.151 251 N CA 0.917 53.846 53.050 -0.202 0.000 0.878 251 N CB 0.956 39.115 38.487 -0.547 0.000 1.014 251 N HN 0.171 nan 8.380 nan 0.000 0.512 252 G N 1.273 110.015 108.800 -0.095 0.000 2.257 252 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.267 252 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.267 252 G C 0.402 175.300 174.900 -0.002 0.000 0.984 252 G CA 0.674 45.749 45.100 -0.042 0.000 0.626 252 G HN 0.509 nan 8.290 nan 0.000 0.540 253 C N 0.921 120.224 119.300 0.005 0.000 2.536 253 C HA 0.679 5.138 4.460 -0.002 0.000 0.396 253 C C 0.567 175.669 174.990 0.188 0.000 1.279 253 C CA -0.302 58.788 59.018 0.120 0.000 2.148 253 C CB 1.143 29.006 27.740 0.206 0.000 2.584 253 C HN 0.527 nan 8.230 nan 0.000 0.579 254 E N 3.966 124.268 120.200 0.168 0.000 2.101 254 E HA 0.488 4.837 4.350 -0.002 0.000 0.260 254 E C -0.917 175.760 176.600 0.129 0.000 0.897 254 E CA -0.284 56.204 56.400 0.147 0.000 0.744 254 E CB 0.859 30.617 29.700 0.096 0.000 1.140 254 E HN 0.540 nan 8.360 nan 0.000 0.419 255 V N 6.441 126.407 119.914 0.087 0.000 2.567 255 V HA 0.407 4.526 4.120 -0.002 0.000 0.289 255 V C -1.935 174.051 176.094 -0.180 0.000 1.049 255 V CA -1.900 60.319 62.300 -0.134 0.000 0.969 255 V CB 1.331 32.962 31.823 -0.321 0.000 0.995 255 V HN 0.730 nan 8.190 nan 0.000 0.471 256 P HA 0.065 nan 4.420 nan 0.000 0.268 256 P C 0.209 177.364 177.300 -0.241 0.000 1.205 256 P CA 0.021 63.017 63.100 -0.173 0.000 0.771 256 P CB 0.359 31.955 31.700 -0.174 0.000 0.858 257 Y N 2.902 122.997 120.300 -0.341 0.000 2.151 257 Y HA -0.316 4.233 4.550 -0.001 0.000 0.284 257 Y C 2.199 177.839 175.900 -0.432 0.000 1.166 257 Y CA 2.545 60.303 58.100 -0.570 0.000 1.163 257 Y CB -0.668 37.327 38.460 -0.775 0.000 0.974 257 Y HN 0.369 nan 8.280 nan 0.000 0.511 258 S N -0.919 114.710 115.700 -0.118 0.000 2.387 258 S HA -0.249 4.220 4.470 -0.002 0.000 0.230 258 S C 2.029 176.482 174.600 -0.245 0.000 1.035 258 S CA 1.536 59.656 58.200 -0.135 0.000 1.014 258 S CB -1.362 61.798 63.200 -0.066 0.000 0.836 258 S HN 0.303 nan 8.310 nan 0.000 0.466 259 V N 2.592 122.318 119.914 -0.314 0.000 2.287 259 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 259 V C 3.040 178.942 176.094 -0.320 0.000 1.053 259 V CA 1.860 63.972 62.300 -0.314 0.000 1.027 259 V CB -1.513 30.024 31.823 -0.477 0.000 0.646 259 V HN 0.661 nan 8.190 nan 0.000 0.447 260 A N -0.670 121.873 122.820 -0.462 0.000 1.873 260 A HA -0.246 4.073 4.320 -0.002 0.000 0.215 260 A C 2.283 179.572 177.584 -0.491 0.000 1.186 260 A CA 1.847 53.588 52.037 -0.493 0.000 0.616 260 A CB -0.553 17.967 19.000 -0.799 0.000 0.823 260 A HN 0.606 nan 8.150 nan 0.000 0.442 261 E N -0.186 119.633 120.200 -0.635 0.000 2.058 261 E HA -0.250 4.099 4.350 -0.002 0.000 0.194 261 E C 2.275 178.737 176.600 -0.231 0.000 0.997 261 E CA 1.364 57.490 56.400 -0.456 0.000 0.801 261 E CB -0.123 29.360 29.700 -0.362 0.000 0.746 261 E HN 0.578 nan 8.360 nan 0.000 0.450 262 R N 0.140 120.528 120.500 -0.188 0.000 2.103 262 R HA -0.153 4.186 4.340 -0.002 0.000 0.242 262 R C 2.769 179.016 176.300 -0.088 0.000 1.142 262 R CA 1.692 57.726 56.100 -0.110 0.000 0.960 262 R CB -0.494 29.752 30.300 -0.089 0.000 0.858 262 R HN 0.260 nan 8.270 nan 0.000 0.439 263 S N 0.567 116.209 115.700 -0.097 0.000 2.419 263 S HA -0.103 4.366 4.470 -0.002 0.000 0.233 263 S C 2.097 176.677 174.600 -0.033 0.000 1.016 263 S CA 1.348 59.516 58.200 -0.053 0.000 0.974 263 S CB -0.406 62.772 63.200 -0.036 0.000 0.786 263 S HN 0.296 nan 8.310 nan 0.000 0.492 264 V N -0.502 119.381 119.914 -0.051 0.000 3.471 264 V HA 0.411 4.530 4.120 -0.002 0.000 0.258 264 V C 0.720 176.800 176.094 -0.023 0.000 1.192 264 V CA 0.109 62.397 62.300 -0.021 0.000 1.116 264 V CB -1.191 30.619 31.823 -0.021 0.000 0.792 264 V HN 0.780 nan 8.190 nan 0.000 0.459 265 R N 0.000 120.475 120.500 -0.041 0.000 2.786 265 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 265 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 265 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535