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 2fe4_1_A DATA FIRST_RESID 14 DATA SEQUENCE FKLVFLGEQS VGKTSLITRF MYDSFDNTYQ ATIGIDFLSK TMYLEDRTVR DATA SEQUENCE LQLWDTAGQE RFRSLIPSYI RDSTVAVVVY DITNLNSFQQ TSKWIDDVRT DATA SEQUENCE ERGSDVIIML VGNKTDLADK RQITIEEGEQ RAKELSVMFI ETSAKTGYNV DATA SEQUENCE KQLFRRVASA LLE 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.897 175.800 0.162 0.000 0.967 14 F CA 0.000 58.063 58.000 0.105 0.000 1.383 14 F CB 0.000 39.067 39.000 0.111 0.000 1.145 15 K N 3.134 123.677 120.400 0.238 0.000 2.394 15 K HA 0.678 4.997 4.320 -0.001 0.000 0.260 15 K C -1.277 175.457 176.600 0.223 0.000 0.967 15 K CA -0.925 55.532 56.287 0.283 0.000 0.855 15 K CB 2.286 34.871 32.500 0.141 0.000 1.101 15 K HN 0.177 nan 8.250 nan 0.000 0.433 16 L N 3.382 124.827 121.223 0.370 0.000 2.280 16 L HA 0.352 4.691 4.340 -0.001 0.000 0.287 16 L C -0.436 176.655 176.870 0.367 0.000 1.023 16 L CA -0.644 54.361 54.840 0.275 0.000 0.819 16 L CB 1.560 43.816 42.059 0.329 0.000 1.212 16 L HN 0.309 nan 8.230 nan 0.000 0.420 17 V N 4.316 124.316 119.914 0.144 0.000 2.398 17 V HA 0.428 4.547 4.120 -0.001 0.000 0.286 17 V C -0.381 175.725 176.094 0.020 0.000 1.026 17 V CA -0.502 61.916 62.300 0.196 0.000 0.868 17 V CB 1.425 33.298 31.823 0.084 0.000 0.982 17 V HN 0.364 nan 8.190 nan 0.000 0.443 18 F N 6.012 125.994 119.950 0.053 0.000 2.411 18 F HA 0.634 5.161 4.527 -0.001 0.000 0.350 18 F C 0.191 175.910 175.800 -0.135 0.000 1.114 18 F CA -0.280 57.697 58.000 -0.037 0.000 1.135 18 F CB 0.988 39.978 39.000 -0.016 0.000 1.120 18 F HN 0.177 nan 8.300 nan 0.000 0.495 19 L N 2.260 123.382 121.223 -0.168 0.000 2.350 19 L HA 0.999 5.338 4.340 -0.001 0.000 0.260 19 L C 0.023 176.473 176.870 -0.699 0.000 1.015 19 L CA -0.958 53.569 54.840 -0.521 0.000 0.821 19 L CB 2.344 44.124 42.059 -0.465 0.000 1.370 19 L HN 0.749 nan 8.230 nan 0.000 0.416 20 G N 0.169 108.175 108.800 -1.323 0.000 2.353 20 G HA2 0.116 4.075 3.960 -0.001 0.000 0.308 20 G HA3 0.116 4.075 3.960 -0.001 0.000 0.308 20 G C -1.651 173.029 174.900 -0.367 0.000 1.418 20 G CA -0.916 43.684 45.100 -0.834 0.000 0.966 20 G HN 0.334 nan 8.290 nan 0.000 0.638 21 E N 0.417 120.674 120.200 0.094 0.000 2.422 21 E HA 0.125 4.474 4.350 -0.001 0.000 0.260 21 E C 0.866 177.549 176.600 0.138 0.000 1.108 21 E CA -0.214 56.332 56.400 0.245 0.000 0.943 21 E CB 0.606 30.474 29.700 0.280 0.000 0.961 21 E HN 0.657 nan 8.360 nan 0.000 0.443 22 Q N 0.850 120.746 119.800 0.160 0.000 2.304 22 Q HA -0.090 4.249 4.340 -0.001 0.000 0.301 22 Q C -0.002 176.062 176.000 0.107 0.000 1.063 22 Q CA 1.149 57.025 55.803 0.122 0.000 0.947 22 Q CB 0.193 29.012 28.738 0.136 0.000 1.201 22 Q HN 0.746 nan 8.270 nan 0.000 0.389 23 S N 0.081 115.834 115.700 0.087 0.000 3.490 23 S HA -0.211 4.258 4.470 -0.001 0.000 0.301 23 S C 0.477 175.127 174.600 0.083 0.000 1.233 23 S CA 1.015 59.264 58.200 0.081 0.000 0.914 23 S CB -2.756 60.491 63.200 0.078 0.000 1.047 23 S HN 0.926 nan 8.310 nan 0.000 0.602 24 V N -2.324 117.639 119.914 0.082 0.000 3.129 24 V HA 0.611 4.730 4.120 -0.001 0.000 0.259 24 V C 1.995 178.128 176.094 0.066 0.000 1.116 24 V CA 0.919 63.269 62.300 0.083 0.000 1.127 24 V CB -0.865 31.013 31.823 0.091 0.000 0.742 24 V HN 2.190 nan 8.190 nan 0.000 0.474 25 G N 0.221 109.060 108.800 0.066 0.000 2.145 25 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.145 25 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.145 25 G C 0.532 175.464 174.900 0.053 0.000 1.017 25 G CA 0.243 45.387 45.100 0.073 0.000 0.682 25 G HN 0.434 nan 8.290 nan 0.000 0.504 26 K N -0.292 120.131 120.400 0.038 0.000 2.009 26 K HA -0.100 4.219 4.320 -0.001 0.000 0.210 26 K C 2.556 179.081 176.600 -0.124 0.000 1.049 26 K CA 2.015 58.315 56.287 0.021 0.000 0.929 26 K CB -0.311 32.218 32.500 0.048 0.000 0.714 26 K HN 0.311 nan 8.250 nan 0.000 0.440 27 T N 0.882 115.384 114.554 -0.088 0.000 2.746 27 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 27 T C 2.100 176.751 174.700 -0.082 0.000 1.039 27 T CA 1.487 63.518 62.100 -0.115 0.000 1.142 27 T CB -0.178 68.645 68.868 -0.076 0.000 0.866 27 T HN 0.157 nan 8.240 nan 0.000 0.444 28 S N 1.355 117.046 115.700 -0.016 0.000 2.370 28 S HA -0.006 4.463 4.470 -0.001 0.000 0.226 28 S C 2.006 176.662 174.600 0.094 0.000 1.033 28 S CA 0.906 59.144 58.200 0.063 0.000 1.011 28 S CB -0.462 62.851 63.200 0.188 0.000 0.852 28 S HN 0.349 nan 8.310 nan 0.000 0.457 29 L N 0.770 122.023 121.223 0.051 0.000 2.056 29 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 29 L C 2.211 179.121 176.870 0.067 0.000 1.078 29 L CA 1.114 56.007 54.840 0.089 0.000 0.749 29 L CB -0.476 41.642 42.059 0.098 0.000 0.901 29 L HN 0.297 nan 8.230 nan 0.000 0.433 30 I N -0.776 119.697 120.570 -0.163 0.000 2.142 30 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 30 I C 2.484 178.527 176.117 -0.123 0.000 1.078 30 I CA 1.587 62.771 61.300 -0.194 0.000 1.343 30 I CB -0.495 37.286 38.000 -0.364 0.000 1.046 30 I HN 0.242 nan 8.210 nan 0.000 0.405 31 T N 0.089 114.595 114.554 -0.081 0.000 2.720 31 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 31 T C 2.007 176.704 174.700 -0.004 0.000 1.037 31 T CA 1.379 63.466 62.100 -0.023 0.000 1.144 31 T CB -0.251 68.643 68.868 0.042 0.000 0.864 31 T HN 0.133 nan 8.240 nan 0.000 0.444 32 R N 0.727 121.267 120.500 0.068 0.000 2.066 32 R HA 0.027 4.366 4.340 -0.001 0.000 0.232 32 R C 1.945 178.277 176.300 0.054 0.000 1.131 32 R CA 1.223 57.387 56.100 0.107 0.000 0.955 32 R CB -1.184 29.220 30.300 0.174 0.000 0.851 32 R HN 0.409 nan 8.270 nan 0.000 0.432 33 F N -0.050 119.817 119.950 -0.139 0.000 2.171 33 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 33 F C 1.813 177.376 175.800 -0.396 0.000 1.090 33 F CA 1.486 59.306 58.000 -0.299 0.000 1.293 33 F CB -0.106 38.497 39.000 -0.661 0.000 1.013 33 F HN -0.013 nan 8.300 nan 0.000 0.486 34 M N -1.306 117.920 119.600 -0.623 0.000 2.160 34 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 34 M C 1.424 177.195 176.300 -0.882 0.000 1.073 34 M CA 1.589 56.318 55.300 -0.951 0.000 1.142 34 M CB -1.042 30.846 32.600 -1.187 0.000 1.358 34 M HN 0.194 nan 8.290 nan 0.000 0.422 35 Y N -0.734 119.458 120.300 -0.179 0.000 2.481 35 Y HA 0.201 4.751 4.550 -0.001 0.000 0.247 35 Y C 0.222 176.070 175.900 -0.087 0.000 1.151 35 Y CA -1.097 56.924 58.100 -0.131 0.000 1.238 35 Y CB -0.241 38.155 38.460 -0.107 0.000 1.179 35 Y HN 0.295 nan 8.280 nan 0.000 0.524 36 D N 1.282 121.682 120.400 -0.000 0.000 2.689 36 D HA -0.170 4.469 4.640 -0.001 0.000 0.237 36 D C -0.317 176.032 176.300 0.082 0.000 1.148 36 D CA 0.968 54.986 54.000 0.030 0.000 0.656 36 D CB -0.737 40.064 40.800 0.001 0.000 1.050 36 D HN 0.366 nan 8.370 nan 0.000 0.426 37 S N -0.669 115.104 115.700 0.122 0.000 2.661 37 S HA 0.833 5.302 4.470 -0.001 0.000 0.285 37 S C -0.833 173.894 174.600 0.213 0.000 1.138 37 S CA -1.098 57.185 58.200 0.138 0.000 0.855 37 S CB 2.232 65.490 63.200 0.098 0.000 1.136 37 S HN 0.450 nan 8.310 nan 0.000 0.484 38 F N 1.129 121.096 119.950 0.028 0.000 2.605 38 F HA 0.572 5.098 4.527 -0.001 0.000 0.320 38 F C -1.874 173.936 175.800 0.017 0.000 1.159 38 F CA -0.371 57.644 58.000 0.025 0.000 0.999 38 F CB 1.740 40.755 39.000 0.025 0.000 1.258 38 F HN 0.754 nan 8.300 nan 0.000 0.464 39 D N 3.697 123.658 120.400 -0.731 0.000 2.375 39 D HA 0.208 4.847 4.640 -0.001 0.000 0.247 39 D C 0.205 176.040 176.300 -0.774 0.000 1.061 39 D CA -0.405 53.288 54.000 -0.510 0.000 0.834 39 D CB 1.485 42.122 40.800 -0.271 0.000 1.247 39 D HN 0.765 nan 8.370 nan 0.000 0.489 40 N N 1.709 120.174 118.700 -0.391 0.000 2.461 40 N HA -0.070 4.669 4.740 -0.001 0.000 0.188 40 N C 0.471 175.923 175.510 -0.097 0.000 1.134 40 N CA -0.071 52.860 53.050 -0.198 0.000 0.878 40 N CB 0.297 38.827 38.487 0.071 0.000 0.972 40 N HN 0.355 nan 8.380 nan 0.000 0.456 41 T N -1.330 113.171 114.554 -0.089 0.000 2.824 41 T HA 0.149 4.498 4.350 -0.001 0.000 0.277 41 T C 0.168 174.923 174.700 0.092 0.000 0.975 41 T CA -0.901 61.211 62.100 0.020 0.000 0.966 41 T CB 0.432 69.324 68.868 0.040 0.000 1.054 41 T HN 0.252 nan 8.240 nan 0.000 0.533 42 Y N -0.332 119.935 120.300 -0.056 0.000 2.335 42 Y HA 0.617 5.166 4.550 -0.002 0.000 0.323 42 Y C 0.082 175.949 175.900 -0.054 0.000 1.224 42 Y CA -1.555 56.516 58.100 -0.048 0.000 1.241 42 Y CB 0.920 39.367 38.460 -0.021 0.000 1.235 42 Y HN 0.748 nan 8.280 nan 0.000 0.492 43 Q N 2.654 122.502 119.800 0.080 0.000 2.444 43 Q HA 0.555 4.894 4.340 -0.001 0.000 0.251 43 Q C -1.762 174.227 176.000 -0.018 0.000 0.939 43 Q CA -0.572 55.209 55.803 -0.038 0.000 0.740 43 Q CB 1.542 30.252 28.738 -0.047 0.000 1.308 43 Q HN 0.919 nan 8.270 nan 0.000 0.461 44 A N 3.129 125.907 122.820 -0.070 0.000 2.376 44 A HA 0.473 4.792 4.320 -0.001 0.000 0.298 44 A C 0.071 177.611 177.584 -0.074 0.000 1.271 44 A CA 0.078 52.095 52.037 -0.034 0.000 0.926 44 A CB -0.013 18.952 19.000 -0.057 0.000 1.141 44 A HN 0.676 nan 8.150 nan 0.000 0.539 45 T N 0.286 114.802 114.554 -0.063 0.000 2.758 45 T HA 0.635 4.984 4.350 -0.001 0.000 0.285 45 T C -0.444 174.160 174.700 -0.160 0.000 0.981 45 T CA -0.393 61.645 62.100 -0.103 0.000 0.965 45 T CB -0.009 68.812 68.868 -0.077 0.000 0.927 45 T HN 0.653 nan 8.240 nan 0.000 0.448 46 I N 1.887 122.323 120.570 -0.223 0.000 2.698 46 I HA 0.545 4.715 4.170 -0.001 0.000 0.307 46 I C 0.079 176.053 176.117 -0.238 0.000 1.659 46 I CA -0.365 60.736 61.300 -0.331 0.000 0.769 46 I CB 0.737 38.229 38.000 -0.847 0.000 1.928 46 I HN 1.083 nan 8.210 nan 0.000 0.550 47 G N 2.235 110.955 108.800 -0.133 0.000 2.702 47 G HA2 0.609 4.568 3.960 -0.001 0.000 0.296 47 G HA3 0.609 4.568 3.960 -0.001 0.000 0.296 47 G C 0.194 175.057 174.900 -0.061 0.000 1.463 47 G CA -0.395 44.657 45.100 -0.081 0.000 0.890 47 G HN 0.862 nan 8.290 nan 0.000 0.534 48 I N -0.181 120.370 120.570 -0.033 0.000 6.133 48 I HA -0.305 3.864 4.170 -0.001 0.000 0.126 48 I C 1.002 177.088 176.117 -0.051 0.000 1.819 48 I CA 1.447 62.726 61.300 -0.035 0.000 2.061 48 I CB -2.569 35.398 38.000 -0.056 0.000 3.437 48 I HN 0.857 nan 8.210 nan 0.000 0.177 49 D N 2.237 122.618 120.400 -0.033 0.000 2.635 49 D HA -0.217 4.422 4.640 -0.001 0.000 0.207 49 D C 0.398 176.613 176.300 -0.142 0.000 1.026 49 D CA 2.305 56.269 54.000 -0.060 0.000 1.000 49 D CB -0.375 40.418 40.800 -0.012 0.000 0.846 49 D HN 0.844 nan 8.370 nan 0.000 0.476 50 F N -1.907 117.797 119.950 -0.410 0.000 2.628 50 F HA 0.560 5.086 4.527 -0.002 0.000 0.309 50 F C -2.076 173.483 175.800 -0.403 0.000 1.108 50 F CA -1.426 56.192 58.000 -0.637 0.000 0.971 50 F CB 0.951 39.139 39.000 -1.354 0.000 1.279 50 F HN -0.197 nan 8.300 nan 0.000 0.441 51 L N 3.626 124.387 121.223 -0.769 0.000 2.354 51 L HA 0.755 5.094 4.340 -0.001 0.000 0.269 51 L C -0.412 176.158 176.870 -0.501 0.000 1.005 51 L CA -1.005 53.417 54.840 -0.697 0.000 0.819 51 L CB 2.225 44.059 42.059 -0.375 0.000 1.311 51 L HN 0.877 nan 8.230 nan 0.000 0.423 52 S N 2.148 117.595 115.700 -0.421 0.000 2.566 52 S HA 0.845 5.315 4.470 -0.001 0.000 0.298 52 S C -0.976 173.537 174.600 -0.145 0.000 1.083 52 S CA -0.630 57.480 58.200 -0.150 0.000 0.978 52 S CB 2.330 65.498 63.200 -0.053 0.000 1.073 52 S HN 0.669 nan 8.310 nan 0.000 0.491 53 K N 1.115 121.470 120.400 -0.075 0.000 2.589 53 K HA 0.439 4.758 4.320 -0.001 0.000 0.265 53 K C -1.623 174.935 176.600 -0.070 0.000 0.935 53 K CA -0.309 55.901 56.287 -0.129 0.000 0.850 53 K CB 1.670 34.013 32.500 -0.262 0.000 1.372 53 K HN 0.675 nan 8.250 nan 0.000 0.420 54 T N 4.249 118.750 114.554 -0.088 0.000 2.799 54 T HA 0.523 4.873 4.350 -0.001 0.000 0.286 54 T C -0.538 174.129 174.700 -0.056 0.000 0.973 54 T CA -0.555 61.507 62.100 -0.064 0.000 1.035 54 T CB 0.693 69.529 68.868 -0.053 0.000 0.932 54 T HN 0.625 nan 8.240 nan 0.000 0.469 55 M N 3.467 123.052 119.600 -0.025 0.000 2.518 55 M HA 0.550 5.029 4.480 -0.001 0.000 0.300 55 M C -1.716 174.603 176.300 0.032 0.000 1.175 55 M CA -1.093 54.225 55.300 0.030 0.000 0.890 55 M CB 2.143 34.818 32.600 0.124 0.000 1.710 55 M HN 0.716 nan 8.290 nan 0.000 0.453 56 Y N 4.919 125.220 120.300 0.002 0.000 2.304 56 Y HA 0.689 5.238 4.550 -0.001 0.000 0.327 56 Y C -1.294 174.620 175.900 0.024 0.000 1.209 56 Y CA -0.246 57.856 58.100 0.002 0.000 1.299 56 Y CB 0.906 39.366 38.460 0.000 0.000 1.249 56 Y HN 0.800 nan 8.280 nan 0.000 0.519 57 L N 2.398 122.717 121.223 -1.507 0.000 2.983 57 L HA 0.280 4.619 4.340 -0.001 0.000 0.249 57 L C -0.954 175.478 176.870 -0.730 0.000 0.963 57 L CA -0.856 53.351 54.840 -1.054 0.000 1.011 57 L CB 1.494 43.337 42.059 -0.359 0.000 1.607 57 L HN 0.771 nan 8.230 nan 0.000 0.447 58 E N 2.129 122.084 120.200 -0.408 0.000 2.199 58 E HA -0.234 4.116 4.350 -0.001 0.000 0.208 58 E C -0.589 175.959 176.600 -0.087 0.000 1.310 58 E CA 1.205 57.519 56.400 -0.144 0.000 0.709 58 E CB -0.957 28.693 29.700 -0.084 0.000 1.127 58 E HN 0.896 nan 8.360 nan 0.000 0.354 59 D N -1.403 119.011 120.400 0.024 0.000 2.870 59 D HA -0.232 4.407 4.640 -0.001 0.000 0.228 59 D C 0.319 176.679 176.300 0.101 0.000 1.147 59 D CA 2.022 56.123 54.000 0.167 0.000 0.757 59 D CB -0.973 39.889 40.800 0.103 0.000 1.091 59 D HN 0.783 nan 8.370 nan 0.000 0.429 60 R N -3.141 117.356 120.500 -0.006 0.000 2.835 60 R HA 0.682 5.021 4.340 -0.001 0.000 0.271 60 R C -1.084 175.185 176.300 -0.052 0.000 1.013 60 R CA -0.872 55.227 56.100 -0.000 0.000 0.876 60 R CB 0.692 30.976 30.300 -0.026 0.000 1.348 60 R HN 0.010 nan 8.270 nan 0.000 0.453 61 T N -1.142 113.391 114.554 -0.035 0.000 2.863 61 T HA 0.682 5.031 4.350 -0.001 0.000 0.285 61 T C -0.272 174.339 174.700 -0.148 0.000 1.009 61 T CA -0.467 61.598 62.100 -0.059 0.000 0.989 61 T CB 1.716 70.579 68.868 -0.009 0.000 1.004 61 T HN 1.039 nan 8.240 nan 0.000 0.455 62 V N 0.752 120.534 119.914 -0.221 0.000 2.668 62 V HA 0.799 4.918 4.120 -0.001 0.000 0.304 62 V C -0.560 175.332 176.094 -0.337 0.000 1.071 62 V CA -1.280 60.754 62.300 -0.444 0.000 0.894 62 V CB 1.908 33.248 31.823 -0.805 0.000 1.008 62 V HN 1.209 nan 8.190 nan 0.000 0.425 63 R N 5.625 125.951 120.500 -0.290 0.000 2.265 63 R HA 0.676 5.015 4.340 -0.001 0.000 0.319 63 R C -1.033 175.237 176.300 -0.050 0.000 1.006 63 R CA -0.605 55.425 56.100 -0.117 0.000 0.880 63 R CB 1.283 31.562 30.300 -0.036 0.000 1.077 63 R HN 0.866 nan 8.270 nan 0.000 0.454 64 L N 1.885 123.143 121.223 0.058 0.000 2.344 64 L HA 0.435 4.774 4.340 -0.001 0.000 0.272 64 L C 0.243 177.265 176.870 0.254 0.000 1.035 64 L CA -0.864 54.103 54.840 0.212 0.000 0.807 64 L CB 1.396 43.619 42.059 0.274 0.000 1.237 64 L HN 0.565 nan 8.230 nan 0.000 0.442 65 Q N 2.617 122.638 119.800 0.369 0.000 2.339 65 Q HA 0.510 4.849 4.340 -0.001 0.000 0.268 65 Q C -1.570 174.718 176.000 0.479 0.000 1.027 65 Q CA -0.517 55.551 55.803 0.442 0.000 0.759 65 Q CB 1.574 30.658 28.738 0.577 0.000 1.244 65 Q HN 0.523 nan 8.270 nan 0.000 0.464 66 L N 3.646 125.041 121.223 0.287 0.000 2.272 66 L HA 0.517 4.856 4.340 -0.001 0.000 0.289 66 L C -1.057 175.882 176.870 0.115 0.000 1.032 66 L CA -0.707 54.328 54.840 0.325 0.000 0.810 66 L CB 0.625 42.811 42.059 0.211 0.000 1.205 66 L HN 0.549 nan 8.230 nan 0.000 0.422 67 W N 2.064 123.529 121.300 0.276 0.000 2.429 67 W HA 0.355 5.014 4.660 -0.001 0.000 0.314 67 W C -0.090 176.505 176.519 0.126 0.000 1.062 67 W CA -0.383 57.053 57.345 0.153 0.000 1.211 67 W CB 1.187 30.689 29.460 0.071 0.000 1.305 67 W HN 0.311 nan 8.180 nan 0.000 0.476 68 D N 2.112 122.594 120.400 0.138 0.000 2.233 68 D HA 0.389 5.028 4.640 -0.001 0.000 0.240 68 D C -0.080 176.235 176.300 0.025 0.000 1.074 68 D CA 0.063 54.094 54.000 0.051 0.000 0.838 68 D CB 1.247 42.011 40.800 -0.059 0.000 1.124 68 D HN 0.331 nan 8.370 nan 0.000 0.475 69 T N -0.024 114.551 114.554 0.036 0.000 2.926 69 T HA 0.793 5.142 4.350 -0.001 0.000 0.289 69 T C -0.474 174.228 174.700 0.003 0.000 1.054 69 T CA -0.982 61.129 62.100 0.018 0.000 1.015 69 T CB 1.482 70.385 68.868 0.059 0.000 1.167 69 T HN 0.282 nan 8.240 nan 0.000 0.526 70 A N 0.379 123.227 122.820 0.045 0.000 2.252 70 A HA 0.664 4.983 4.320 -0.001 0.000 0.309 70 A C 1.294 178.990 177.584 0.187 0.000 1.285 70 A CA -0.235 51.843 52.037 0.068 0.000 0.900 70 A CB 0.099 19.107 19.000 0.013 0.000 1.157 70 A HN 1.180 nan 8.150 nan 0.000 0.536 71 G N 1.069 109.963 108.800 0.155 0.000 2.426 71 G HA2 0.016 3.975 3.960 -0.001 0.000 0.214 71 G HA3 0.016 3.975 3.960 -0.001 0.000 0.214 71 G C 0.709 175.825 174.900 0.360 0.000 1.156 71 G CA 0.159 45.440 45.100 0.301 0.000 0.802 71 G HN 0.704 nan 8.290 nan 0.000 0.534 72 Q N 1.128 121.077 119.800 0.249 0.000 2.295 72 Q HA 0.134 4.473 4.340 -0.001 0.000 0.259 72 Q C -0.483 175.672 176.000 0.258 0.000 0.976 72 Q CA -0.246 55.697 55.803 0.233 0.000 0.923 72 Q CB 0.876 29.723 28.738 0.181 0.000 1.185 72 Q HN 0.380 nan 8.270 nan 0.000 0.410 73 E N 2.799 123.131 120.200 0.219 0.000 3.250 73 E HA -0.246 4.103 4.350 -0.001 0.000 0.244 73 E C 0.560 177.244 176.600 0.140 0.000 0.931 73 E CA 1.081 57.585 56.400 0.173 0.000 0.954 73 E CB 0.125 29.892 29.700 0.112 0.000 0.894 73 E HN 0.656 nan 8.360 nan 0.000 0.560 74 R N 1.928 122.493 120.500 0.109 0.000 1.988 74 R HA -0.061 4.278 4.340 -0.001 0.000 0.178 74 R C -0.111 176.074 176.300 -0.193 0.000 0.550 74 R CA -0.136 55.940 56.100 -0.040 0.000 1.997 74 R CB -1.068 29.210 30.300 -0.037 0.000 1.154 74 R HN 0.304 nan 8.270 nan 0.000 0.503 75 F N 1.982 121.994 119.950 0.103 0.000 2.791 75 F HA 0.518 5.044 4.527 -0.002 0.000 0.308 75 F C 1.294 177.192 175.800 0.162 0.000 1.138 75 F CA -0.577 57.499 58.000 0.127 0.000 1.294 75 F CB 0.832 39.913 39.000 0.135 0.000 0.975 75 F HN -0.042 nan 8.300 nan 0.000 0.512 76 R N -1.431 119.217 120.500 0.246 0.000 2.334 76 R HA 0.080 4.419 4.340 -0.001 0.000 0.212 76 R C 2.149 178.538 176.300 0.148 0.000 0.897 76 R CA 0.505 56.745 56.100 0.234 0.000 1.056 76 R CB 0.206 30.596 30.300 0.149 0.000 1.046 76 R HN 0.137 nan 8.270 nan 0.000 0.513 77 S N 1.515 117.273 115.700 0.097 0.000 2.447 77 S HA -0.095 4.374 4.470 -0.001 0.000 0.233 77 S C 1.752 176.391 174.600 0.065 0.000 1.006 77 S CA 1.049 59.277 58.200 0.047 0.000 0.957 77 S CB 0.115 63.312 63.200 -0.005 0.000 0.773 77 S HN 0.380 nan 8.310 nan 0.000 0.507 78 L N -0.288 121.014 121.223 0.132 0.000 2.467 78 L HA 0.397 4.736 4.340 -0.001 0.000 0.213 78 L C 1.745 178.699 176.870 0.139 0.000 1.053 78 L CA 0.775 55.684 54.840 0.116 0.000 0.847 78 L CB -0.584 41.586 42.059 0.185 0.000 1.075 78 L HN 0.085 nan 8.230 nan 0.000 0.479 79 I N 1.257 122.000 120.570 0.289 0.000 2.182 79 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 79 I C -0.013 176.248 176.117 0.240 0.000 1.073 79 I CA 1.828 63.357 61.300 0.382 0.000 1.335 79 I CB -2.723 35.521 38.000 0.407 0.000 1.031 79 I HN 0.273 nan 8.210 nan 0.000 0.420 80 P HA -0.174 nan 4.420 nan 0.000 0.217 80 P C 2.103 179.405 177.300 0.002 0.000 1.158 80 P CA 2.122 65.260 63.100 0.065 0.000 0.887 80 P CB -0.024 31.692 31.700 0.027 0.000 0.792 81 S N -2.100 113.548 115.700 -0.086 0.000 2.359 81 S HA -0.210 4.259 4.470 -0.001 0.000 0.224 81 S C 1.787 176.277 174.600 -0.183 0.000 1.035 81 S CA 1.381 59.473 58.200 -0.180 0.000 1.018 81 S CB -1.317 61.701 63.200 -0.303 0.000 0.876 81 S HN 0.150 nan 8.310 nan 0.000 0.448 82 Y N 1.591 121.849 120.300 -0.070 0.000 2.193 82 Y HA -0.106 4.443 4.550 -0.002 0.000 0.285 82 Y C 2.101 177.895 175.900 -0.178 0.000 1.166 82 Y CA 0.478 58.471 58.100 -0.178 0.000 1.181 82 Y CB -0.736 37.680 38.460 -0.073 0.000 0.976 82 Y HN 0.246 nan 8.280 nan 0.000 0.520 83 I N -0.868 119.751 120.570 0.082 0.000 2.252 83 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 83 I C 2.721 178.824 176.117 -0.022 0.000 1.102 83 I CA 0.989 62.311 61.300 0.038 0.000 1.385 83 I CB -0.355 37.695 38.000 0.083 0.000 1.064 83 I HN 0.082 nan 8.210 nan 0.000 0.414 84 R N 1.118 121.595 120.500 -0.038 0.000 2.091 84 R HA -0.173 4.166 4.340 -0.001 0.000 0.238 84 R C 0.258 176.513 176.300 -0.076 0.000 1.136 84 R CA 1.678 57.745 56.100 -0.055 0.000 0.959 84 R CB -0.432 29.832 30.300 -0.060 0.000 0.856 84 R HN 0.311 nan 8.270 nan 0.000 0.437 85 D N 0.158 120.491 120.400 -0.112 0.000 3.035 85 D HA 0.065 4.704 4.640 -0.001 0.000 0.290 85 D C -1.027 175.176 176.300 -0.161 0.000 1.360 85 D CA -0.048 53.878 54.000 -0.123 0.000 0.862 85 D CB 0.570 41.295 40.800 -0.126 0.000 1.078 85 D HN 0.054 nan 8.370 nan 0.000 0.487 86 S N -1.061 114.558 115.700 -0.135 0.000 2.500 86 S HA 0.337 4.806 4.470 -0.001 0.000 0.301 86 S C 1.288 175.840 174.600 -0.081 0.000 1.092 86 S CA -0.554 57.567 58.200 -0.133 0.000 1.030 86 S CB 1.658 64.776 63.200 -0.135 0.000 1.031 86 S HN 0.143 nan 8.310 nan 0.000 0.483 87 T N 0.723 115.239 114.554 -0.064 0.000 3.067 87 T HA 0.264 4.613 4.350 -0.001 0.000 0.257 87 T C 0.321 174.974 174.700 -0.079 0.000 1.105 87 T CA 0.261 62.312 62.100 -0.082 0.000 1.104 87 T CB -0.216 68.578 68.868 -0.122 0.000 0.925 87 T HN 0.520 nan 8.240 nan 0.000 0.498 88 V N 1.042 120.922 119.914 -0.056 0.000 2.668 88 V HA 0.759 4.878 4.120 -0.001 0.000 0.304 88 V C -0.632 175.404 176.094 -0.096 0.000 1.071 88 V CA -1.373 60.882 62.300 -0.075 0.000 0.894 88 V CB 1.566 33.349 31.823 -0.068 0.000 1.008 88 V HN 0.522 nan 8.190 nan 0.000 0.425 89 A N 4.220 126.971 122.820 -0.116 0.000 2.287 89 A HA 0.824 5.143 4.320 -0.001 0.000 0.317 89 A C -0.708 176.741 177.584 -0.226 0.000 1.220 89 A CA -0.523 51.433 52.037 -0.135 0.000 0.835 89 A CB 1.299 20.264 19.000 -0.059 0.000 1.180 89 A HN 0.751 nan 8.150 nan 0.000 0.500 90 V N 4.046 123.722 119.914 -0.398 0.000 2.318 90 V HA 0.241 4.360 4.120 -0.001 0.000 0.271 90 V C -0.130 175.757 176.094 -0.345 0.000 1.030 90 V CA -0.436 61.547 62.300 -0.527 0.000 0.844 90 V CB 1.123 32.232 31.823 -1.190 0.000 1.015 90 V HN 0.589 nan 8.190 nan 0.000 0.460 91 V N 6.596 126.407 119.914 -0.172 0.000 2.348 91 V HA 0.347 4.466 4.120 -0.001 0.000 0.270 91 V C 0.101 176.198 176.094 0.005 0.000 1.037 91 V CA -0.308 61.950 62.300 -0.071 0.000 0.872 91 V CB 1.466 33.317 31.823 0.046 0.000 1.002 91 V HN 0.622 nan 8.190 nan 0.000 0.464 92 V N 6.550 126.454 119.914 -0.016 0.000 2.547 92 V HA 0.626 4.745 4.120 -0.001 0.000 0.299 92 V C -0.454 175.744 176.094 0.173 0.000 1.040 92 V CA -0.674 61.655 62.300 0.048 0.000 0.913 92 V CB 1.375 33.215 31.823 0.028 0.000 0.992 92 V HN 0.856 nan 8.190 nan 0.000 0.449 93 Y N 0.507 120.870 120.300 0.105 0.000 2.665 93 Y HA 0.820 5.369 4.550 -0.002 0.000 0.336 93 Y C -0.951 175.027 175.900 0.130 0.000 1.085 93 Y CA -1.673 56.521 58.100 0.156 0.000 1.096 93 Y CB 1.496 40.123 38.460 0.277 0.000 1.301 93 Y HN 0.514 nan 8.280 nan 0.000 0.493 94 D N 1.510 122.064 120.400 0.258 0.000 2.381 94 D HA 0.189 4.828 4.640 -0.001 0.000 0.235 94 D C 0.730 177.150 176.300 0.200 0.000 1.068 94 D CA -0.648 53.421 54.000 0.115 0.000 0.832 94 D CB 1.226 42.103 40.800 0.129 0.000 1.101 94 D HN 0.739 nan 8.370 nan 0.000 0.515 95 I N 1.729 122.335 120.570 0.061 0.000 2.761 95 I HA -0.130 4.039 4.170 -0.001 0.000 0.266 95 I C 1.447 177.625 176.117 0.102 0.000 1.239 95 I CA 1.731 63.107 61.300 0.127 0.000 1.451 95 I CB -0.738 37.283 38.000 0.035 0.000 1.096 95 I HN 0.372 nan 8.210 nan 0.000 0.465 96 T N -2.878 111.729 114.554 0.087 0.000 3.069 96 T HA 0.170 4.519 4.350 -0.001 0.000 0.252 96 T C 0.670 175.423 174.700 0.088 0.000 1.053 96 T CA -0.333 61.807 62.100 0.067 0.000 0.964 96 T CB -0.462 68.433 68.868 0.045 0.000 1.005 96 T HN 0.414 nan 8.240 nan 0.000 0.532 97 N N 1.564 120.345 118.700 0.135 0.000 2.569 97 N HA 0.188 4.927 4.740 -0.001 0.000 0.254 97 N C 0.721 176.342 175.510 0.185 0.000 1.004 97 N CA -0.483 52.654 53.050 0.145 0.000 0.904 97 N CB 1.347 39.925 38.487 0.152 0.000 1.165 97 N HN 0.021 nan 8.380 nan 0.000 0.513 98 L N 3.671 124.981 121.223 0.144 0.000 2.043 98 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 98 L C 1.900 178.881 176.870 0.185 0.000 1.075 98 L CA 1.649 56.586 54.840 0.162 0.000 0.752 98 L CB -0.859 41.267 42.059 0.111 0.000 0.891 98 L HN 0.687 nan 8.230 nan 0.000 0.432 99 N N -0.533 118.254 118.700 0.146 0.000 2.166 99 N HA -0.198 4.541 4.740 -0.001 0.000 0.186 99 N C 1.893 177.501 175.510 0.163 0.000 1.019 99 N CA 1.756 54.884 53.050 0.129 0.000 0.856 99 N CB 0.214 38.766 38.487 0.108 0.000 0.993 99 N HN 0.518 nan 8.380 nan 0.000 0.426 100 S N -0.343 115.486 115.700 0.215 0.000 2.402 100 S HA -0.126 4.343 4.470 -0.001 0.000 0.229 100 S C 1.898 176.678 174.600 0.300 0.000 1.021 100 S CA 0.424 58.787 58.200 0.271 0.000 0.974 100 S CB -0.713 62.668 63.200 0.302 0.000 0.800 100 S HN 0.398 nan 8.310 nan 0.000 0.484 101 F N 2.586 122.573 119.950 0.061 0.000 2.098 101 F HA 0.102 4.627 4.527 -0.003 0.000 0.294 101 F C 2.579 178.308 175.800 -0.119 0.000 1.107 101 F CA 1.561 59.429 58.000 -0.220 0.000 1.234 101 F CB -0.868 37.929 39.000 -0.339 0.000 1.002 101 F HN 0.198 nan 8.300 nan 0.000 0.472 102 Q N -0.136 119.583 119.800 -0.135 0.000 2.096 102 Q HA -0.289 4.051 4.340 -0.001 0.000 0.204 102 Q C 2.114 178.021 176.000 -0.154 0.000 0.982 102 Q CA 1.986 57.658 55.803 -0.219 0.000 0.850 102 Q CB -0.504 28.204 28.738 -0.050 0.000 0.901 102 Q HN 0.563 nan 8.270 nan 0.000 0.422 103 Q N -0.073 119.718 119.800 -0.015 0.000 2.508 103 Q HA -0.112 4.227 4.340 -0.001 0.000 0.214 103 Q C 1.920 178.003 176.000 0.138 0.000 0.979 103 Q CA 1.400 57.235 55.803 0.055 0.000 0.911 103 Q CB 0.026 28.869 28.738 0.175 0.000 0.969 103 Q HN 0.531 nan 8.270 nan 0.000 0.504 104 T N -3.929 110.665 114.554 0.066 0.000 2.995 104 T HA -0.028 4.321 4.350 -0.001 0.000 0.269 104 T C 1.898 176.628 174.700 0.049 0.000 1.091 104 T CA 1.168 63.351 62.100 0.138 0.000 1.128 104 T CB -0.004 68.865 68.868 0.003 0.000 0.891 104 T HN 0.019 nan 8.240 nan 0.000 0.492 105 S N 1.606 117.257 115.700 -0.080 0.000 2.368 105 S HA -0.045 4.425 4.470 -0.001 0.000 0.224 105 S C 1.956 176.516 174.600 -0.066 0.000 1.029 105 S CA 1.412 59.560 58.200 -0.086 0.000 0.988 105 S CB -0.350 62.776 63.200 -0.124 0.000 0.838 105 S HN 0.749 nan 8.310 nan 0.000 0.462 106 K N 0.159 120.490 120.400 -0.116 0.000 2.032 106 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 106 K C 1.820 178.277 176.600 -0.238 0.000 1.048 106 K CA 1.673 57.823 56.287 -0.228 0.000 0.927 106 K CB -0.331 31.948 32.500 -0.367 0.000 0.712 106 K HN 0.411 nan 8.250 nan 0.000 0.441 107 W N 0.999 122.296 121.300 -0.005 0.000 2.388 107 W HA -0.027 4.632 4.660 -0.002 0.000 0.294 107 W C 1.999 178.517 176.519 -0.002 0.000 1.212 107 W CA 0.566 57.918 57.345 0.011 0.000 1.271 107 W CB -0.114 29.363 29.460 0.029 0.000 1.126 107 W HN 0.054 nan 8.180 nan 0.000 0.535 108 I N 0.007 120.692 120.570 0.192 0.000 2.252 108 I HA -0.287 3.882 4.170 -0.001 0.000 0.245 108 I C 2.206 178.353 176.117 0.050 0.000 1.102 108 I CA 1.743 63.105 61.300 0.103 0.000 1.385 108 I CB -0.603 37.431 38.000 0.058 0.000 1.064 108 I HN -0.068 nan 8.210 nan 0.000 0.414 109 D N 1.243 121.649 120.400 0.010 0.000 2.116 109 D HA -0.246 4.393 4.640 -0.001 0.000 0.193 109 D C 1.702 177.996 176.300 -0.009 0.000 0.998 109 D CA 1.717 55.706 54.000 -0.019 0.000 0.836 109 D CB -0.049 40.719 40.800 -0.054 0.000 0.951 109 D HN 0.200 nan 8.370 nan 0.000 0.449 110 D N -0.435 119.962 120.400 -0.005 0.000 2.104 110 D HA -0.140 4.499 4.640 -0.001 0.000 0.194 110 D C 2.336 178.665 176.300 0.049 0.000 0.994 110 D CA 1.013 55.021 54.000 0.015 0.000 0.830 110 D CB -0.556 40.265 40.800 0.034 0.000 0.959 110 D HN 0.170 nan 8.370 nan 0.000 0.452 111 V N 0.976 120.938 119.914 0.080 0.000 2.233 111 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 111 V C 2.460 178.568 176.094 0.023 0.000 1.050 111 V CA 1.954 64.289 62.300 0.060 0.000 1.010 111 V CB -0.469 31.391 31.823 0.060 0.000 0.637 111 V HN 0.149 nan 8.190 nan 0.000 0.444 112 R N -0.252 120.257 120.500 0.015 0.000 2.127 112 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 112 R C 2.325 178.622 176.300 -0.006 0.000 1.134 112 R CA 1.867 57.966 56.100 -0.000 0.000 0.975 112 R CB -0.702 29.596 30.300 -0.003 0.000 0.865 112 R HN 0.570 nan 8.270 nan 0.000 0.447 113 T N 0.719 115.269 114.554 -0.005 0.000 2.777 113 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 113 T C 0.704 175.398 174.700 -0.012 0.000 1.040 113 T CA 1.127 63.220 62.100 -0.012 0.000 1.141 113 T CB 0.037 68.895 68.868 -0.017 0.000 0.868 113 T HN 0.332 nan 8.240 nan 0.000 0.444 114 E N 0.812 121.009 120.200 -0.005 0.000 3.012 114 E HA 0.347 4.696 4.350 -0.001 0.000 0.228 114 E C 0.204 176.797 176.600 -0.011 0.000 1.184 114 E CA -0.198 56.197 56.400 -0.009 0.000 1.407 114 E CB 0.536 30.234 29.700 -0.003 0.000 1.438 114 E HN -0.034 nan 8.360 nan 0.000 0.435 115 R N -0.675 119.816 120.500 -0.015 0.000 2.374 115 R HA 0.051 4.390 4.340 -0.001 0.000 0.064 115 R C 0.494 176.781 176.300 -0.021 0.000 0.519 115 R CA 0.648 56.736 56.100 -0.020 0.000 0.886 115 R CB -0.315 29.974 30.300 -0.018 0.000 0.970 115 R HN 0.496 nan 8.270 nan 0.000 0.542 116 G N 0.603 109.392 108.800 -0.018 0.000 2.509 116 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.259 116 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.259 116 G C 0.162 175.051 174.900 -0.018 0.000 1.169 116 G CA 0.411 45.500 45.100 -0.019 0.000 0.953 116 G HN 0.330 nan 8.290 nan 0.000 0.563 117 S N -0.350 115.339 115.700 -0.019 0.000 2.780 117 S HA 0.349 4.818 4.470 -0.001 0.000 0.248 117 S C 0.182 174.768 174.600 -0.024 0.000 1.036 117 S CA 0.860 59.048 58.200 -0.019 0.000 1.061 117 S CB 1.057 64.247 63.200 -0.017 0.000 1.037 117 S HN 0.819 nan 8.310 nan 0.000 0.584 118 D N 2.382 122.765 120.400 -0.028 0.000 2.845 118 D HA 0.401 5.041 4.640 -0.001 0.000 0.235 118 D C -0.451 175.824 176.300 -0.041 0.000 1.158 118 D CA -0.045 53.934 54.000 -0.034 0.000 0.990 118 D CB 0.151 40.931 40.800 -0.034 0.000 1.094 118 D HN 0.134 nan 8.370 nan 0.000 0.486 119 V N 1.590 121.480 119.914 -0.041 0.000 3.225 119 V HA 0.429 4.548 4.120 -0.001 0.000 0.293 119 V C -1.554 174.512 176.094 -0.046 0.000 1.405 119 V CA -0.914 61.358 62.300 -0.047 0.000 1.038 119 V CB 1.947 33.747 31.823 -0.038 0.000 1.123 119 V HN 0.120 nan 8.190 nan 0.000 0.447 120 I N 5.334 125.869 120.570 -0.058 0.000 2.377 120 I HA 0.543 4.712 4.170 -0.001 0.000 0.293 120 I C -0.628 175.453 176.117 -0.060 0.000 0.987 120 I CA -0.518 60.747 61.300 -0.057 0.000 1.185 120 I CB 1.721 39.679 38.000 -0.071 0.000 1.341 120 I HN 0.436 nan 8.210 nan 0.000 0.455 121 I N 6.543 127.085 120.570 -0.046 0.000 2.436 121 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 121 I C -0.547 175.541 176.117 -0.047 0.000 1.010 121 I CA -0.670 60.602 61.300 -0.047 0.000 1.098 121 I CB 2.039 40.031 38.000 -0.013 0.000 1.266 121 I HN 0.493 nan 8.210 nan 0.000 0.434 122 M N 8.144 127.690 119.600 -0.090 0.000 2.125 122 M HA 0.456 4.935 4.480 -0.001 0.000 0.321 122 M C -1.771 174.489 176.300 -0.068 0.000 0.983 122 M CA -0.608 54.634 55.300 -0.097 0.000 0.934 122 M CB 1.408 33.893 32.600 -0.192 0.000 1.542 122 M HN 0.461 nan 8.290 nan 0.000 0.424 123 L N 6.770 128.019 121.223 0.043 0.000 2.290 123 L HA 0.721 5.060 4.340 -0.001 0.000 0.284 123 L C -1.426 175.456 176.870 0.021 0.000 1.078 123 L CA -0.068 54.868 54.840 0.160 0.000 0.815 123 L CB 1.061 43.354 42.059 0.390 0.000 1.162 123 L HN 0.604 nan 8.230 nan 0.000 0.435 124 V N 4.726 124.633 119.914 -0.012 0.000 2.444 124 V HA 0.560 4.679 4.120 -0.001 0.000 0.294 124 V C 0.556 176.391 176.094 -0.431 0.000 1.022 124 V CA -0.486 61.661 62.300 -0.256 0.000 0.850 124 V CB 1.366 33.053 31.823 -0.227 0.000 0.992 124 V HN 0.901 nan 8.190 nan 0.000 0.426 125 G N 2.973 111.400 108.800 -0.622 0.000 2.457 125 G HA2 0.361 4.320 3.960 -0.001 0.000 0.316 125 G HA3 0.361 4.320 3.960 -0.001 0.000 0.316 125 G C -0.280 174.338 174.900 -0.469 0.000 1.030 125 G CA -0.261 44.270 45.100 -0.948 0.000 1.073 125 G HN 0.633 nan 8.290 nan 0.000 0.430 126 N N 1.280 119.741 118.700 -0.398 0.000 2.458 126 N HA 0.308 5.048 4.740 -0.001 0.000 0.271 126 N C 0.657 176.104 175.510 -0.103 0.000 1.210 126 N CA -0.503 52.445 53.050 -0.169 0.000 0.978 126 N CB 0.509 38.939 38.487 -0.094 0.000 1.206 126 N HN 0.479 nan 8.380 nan 0.000 0.536 127 K N -1.287 119.083 120.400 -0.049 0.000 3.251 127 K HA -0.169 4.150 4.320 -0.001 0.000 0.282 127 K C 0.505 177.072 176.600 -0.055 0.000 1.201 127 K CA 0.850 57.114 56.287 -0.039 0.000 0.827 127 K CB -2.557 29.936 32.500 -0.011 0.000 1.286 127 K HN 0.859 nan 8.250 nan 0.000 0.503 128 T N -1.196 113.320 114.554 -0.064 0.000 2.946 128 T HA -0.203 4.146 4.350 -0.001 0.000 0.271 128 T C 1.491 176.113 174.700 -0.130 0.000 1.104 128 T CA 1.607 63.650 62.100 -0.095 0.000 1.114 128 T CB -0.265 68.525 68.868 -0.130 0.000 0.867 128 T HN 0.470 nan 8.240 nan 0.000 0.513 129 D N 0.965 121.291 120.400 -0.123 0.000 2.219 129 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 129 D C 0.848 177.094 176.300 -0.089 0.000 0.970 129 D CA 0.366 54.291 54.000 -0.125 0.000 0.851 129 D CB -0.281 40.440 40.800 -0.131 0.000 0.943 129 D HN 0.326 nan 8.370 nan 0.000 0.488 130 L N 1.409 122.592 121.223 -0.065 0.000 2.583 130 L HA 0.277 4.616 4.340 -0.001 0.000 0.239 130 L C 1.728 178.576 176.870 -0.037 0.000 1.347 130 L CA -0.585 54.231 54.840 -0.041 0.000 1.246 130 L CB -0.537 41.510 42.059 -0.020 0.000 1.496 130 L HN 0.008 nan 8.230 nan 0.000 0.413 131 A N 0.053 122.844 122.820 -0.049 0.000 1.933 131 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 131 A C 1.961 179.528 177.584 -0.028 0.000 1.175 131 A CA 1.562 53.573 52.037 -0.044 0.000 0.628 131 A CB -0.288 18.678 19.000 -0.057 0.000 0.814 131 A HN 0.496 nan 8.150 nan 0.000 0.444 132 D N -1.347 119.038 120.400 -0.024 0.000 2.371 132 D HA -0.006 4.633 4.640 -0.001 0.000 0.221 132 D C 1.420 177.715 176.300 -0.008 0.000 0.986 132 D CA 0.721 54.712 54.000 -0.015 0.000 0.899 132 D CB 0.166 40.958 40.800 -0.014 0.000 0.902 132 D HN 0.135 nan 8.370 nan 0.000 0.530 133 K N 0.008 120.405 120.400 -0.006 0.000 2.413 133 K HA 0.118 4.437 4.320 -0.001 0.000 0.204 133 K C 0.183 176.788 176.600 0.007 0.000 1.041 133 K CA -0.325 55.964 56.287 0.003 0.000 1.082 133 K CB 0.531 33.036 32.500 0.007 0.000 0.871 133 K HN 0.101 nan 8.250 nan 0.000 0.535 134 R N 1.355 121.855 120.500 0.000 0.000 2.537 134 R HA -0.066 4.273 4.340 -0.001 0.000 0.281 134 R C 0.671 176.974 176.300 0.005 0.000 0.988 134 R CA 0.770 56.872 56.100 0.003 0.000 1.077 134 R CB 0.538 30.833 30.300 -0.007 0.000 0.932 134 R HN -0.028 nan 8.270 nan 0.000 0.409 135 Q N 3.200 123.007 119.800 0.011 0.000 2.322 135 Q HA 0.220 4.559 4.340 -0.001 0.000 0.250 135 Q C -0.367 175.613 176.000 -0.034 0.000 0.853 135 Q CA 0.416 56.221 55.803 0.004 0.000 0.951 135 Q CB 0.752 29.508 28.738 0.031 0.000 1.114 135 Q HN 0.594 nan 8.270 nan 0.000 0.523 136 I N 1.514 122.051 120.570 -0.055 0.000 2.410 136 I HA 0.157 4.326 4.170 -0.001 0.000 0.286 136 I C 0.403 176.462 176.117 -0.097 0.000 1.009 136 I CA -0.614 60.585 61.300 -0.168 0.000 1.111 136 I CB 1.885 39.673 38.000 -0.352 0.000 1.262 136 I HN -0.114 nan 8.210 nan 0.000 0.443 137 T N 2.078 116.571 114.554 -0.101 0.000 2.802 137 T HA 0.210 4.560 4.350 -0.001 0.000 0.305 137 T C 1.208 175.887 174.700 -0.034 0.000 1.053 137 T CA -0.300 61.769 62.100 -0.051 0.000 1.058 137 T CB 1.228 70.066 68.868 -0.050 0.000 0.988 137 T HN 0.586 nan 8.240 nan 0.000 0.539 138 I N 0.221 120.801 120.570 0.016 0.000 2.439 138 I HA -0.083 4.086 4.170 -0.001 0.000 0.251 138 I C 2.250 178.332 176.117 -0.059 0.000 1.139 138 I CA 1.341 62.683 61.300 0.071 0.000 1.438 138 I CB -0.135 37.942 38.000 0.128 0.000 1.085 138 I HN 0.718 nan 8.210 nan 0.000 0.427 139 E N 0.972 121.133 120.200 -0.064 0.000 2.077 139 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 139 E C 1.996 178.508 176.600 -0.146 0.000 0.989 139 E CA 1.482 57.825 56.400 -0.094 0.000 0.800 139 E CB -0.174 29.493 29.700 -0.054 0.000 0.746 139 E HN 0.548 nan 8.360 nan 0.000 0.452 140 E N -0.250 119.866 120.200 -0.140 0.000 2.153 140 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 140 E C 2.125 178.618 176.600 -0.178 0.000 0.988 140 E CA 0.943 57.260 56.400 -0.139 0.000 0.811 140 E CB -0.217 29.381 29.700 -0.169 0.000 0.746 140 E HN 0.370 nan 8.360 nan 0.000 0.466 141 G N 1.389 110.000 108.800 -0.314 0.000 2.394 141 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.214 141 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.214 141 G C 1.280 175.606 174.900 -0.956 0.000 1.176 141 G CA 0.461 45.291 45.100 -0.450 0.000 0.786 141 G HN 0.189 nan 8.290 nan 0.000 0.533 142 E N -0.103 119.453 120.200 -1.074 0.000 2.077 142 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 142 E C 2.495 178.916 176.600 -0.299 0.000 0.989 142 E CA 1.116 57.087 56.400 -0.714 0.000 0.800 142 E CB -0.100 29.392 29.700 -0.346 0.000 0.746 142 E HN 0.329 nan 8.360 nan 0.000 0.452 143 Q N 1.010 120.685 119.800 -0.209 0.000 2.079 143 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 143 Q C 2.065 178.030 176.000 -0.058 0.000 0.974 143 Q CA 1.546 57.292 55.803 -0.096 0.000 0.840 143 Q CB -0.075 28.625 28.738 -0.064 0.000 0.898 143 Q HN -0.012 nan 8.270 nan 0.000 0.430 144 R N -0.159 120.318 120.500 -0.037 0.000 2.092 144 R HA 0.021 4.360 4.340 -0.001 0.000 0.231 144 R C 1.864 178.166 176.300 0.004 0.000 1.119 144 R CA 1.642 57.750 56.100 0.013 0.000 0.970 144 R CB -0.824 29.544 30.300 0.115 0.000 0.864 144 R HN 0.266 nan 8.270 nan 0.000 0.440 145 A N 0.541 123.359 122.820 -0.003 0.000 1.898 145 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 145 A C 2.123 179.725 177.584 0.031 0.000 1.181 145 A CA 1.668 53.742 52.037 0.062 0.000 0.620 145 A CB -0.521 18.569 19.000 0.151 0.000 0.819 145 A HN 0.411 nan 8.150 nan 0.000 0.442 146 K N -0.078 120.321 120.400 -0.001 0.000 2.097 146 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 146 K C 1.789 178.388 176.600 -0.002 0.000 1.050 146 K CA 1.516 57.804 56.287 0.001 0.000 0.938 146 K CB -0.143 32.351 32.500 -0.011 0.000 0.718 146 K HN 0.620 nan 8.250 nan 0.000 0.442 147 E N 0.269 120.464 120.200 -0.008 0.000 2.150 147 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 147 E C 1.480 178.075 176.600 -0.009 0.000 0.985 147 E CA 0.850 57.244 56.400 -0.010 0.000 0.814 147 E CB 0.096 29.787 29.700 -0.015 0.000 0.752 147 E HN 0.312 nan 8.360 nan 0.000 0.466 148 L N 0.353 121.573 121.223 -0.004 0.000 2.628 148 L HA 0.118 4.457 4.340 -0.001 0.000 0.229 148 L C 0.161 177.034 176.870 0.005 0.000 1.137 148 L CA -0.200 54.638 54.840 -0.003 0.000 0.909 148 L CB 0.223 42.280 42.059 -0.004 0.000 1.137 148 L HN -0.049 nan 8.230 nan 0.000 0.470 149 S N -0.193 115.512 115.700 0.008 0.000 3.641 149 S HA -0.126 4.343 4.470 -0.001 0.000 0.346 149 S C 0.080 174.690 174.600 0.017 0.000 1.074 149 S CA 0.762 58.968 58.200 0.010 0.000 1.026 149 S CB -2.062 61.139 63.200 0.002 0.000 0.908 149 S HN 0.404 nan 8.310 nan 0.000 0.479 150 V N -2.774 117.160 119.914 0.034 0.000 3.158 150 V HA 0.755 4.874 4.120 -0.001 0.000 0.315 150 V C 0.458 176.594 176.094 0.069 0.000 1.148 150 V CA -1.541 60.784 62.300 0.041 0.000 1.042 150 V CB 1.701 33.553 31.823 0.050 0.000 1.101 150 V HN 0.290 nan 8.190 nan 0.000 0.448 151 M N 1.823 121.458 119.600 0.059 0.000 2.227 151 M HA 0.548 5.027 4.480 -0.001 0.000 0.316 151 M C -0.891 175.511 176.300 0.169 0.000 1.144 151 M CA 0.093 55.440 55.300 0.078 0.000 1.121 151 M CB 1.135 33.740 32.600 0.009 0.000 1.440 151 M HN 0.776 nan 8.290 nan 0.000 0.473 152 F N 1.736 121.688 119.950 0.004 0.000 2.601 152 F HA 0.802 5.329 4.527 0.000 0.000 0.309 152 F C -1.662 174.141 175.800 0.005 0.000 1.089 152 F CA -0.842 57.175 58.000 0.028 0.000 0.940 152 F CB 1.319 40.359 39.000 0.066 0.000 1.273 152 F HN 0.529 nan 8.300 nan 0.000 0.450 153 I N 3.666 123.581 120.570 -1.092 0.000 2.800 153 I HA 0.276 4.446 4.170 -0.001 0.000 0.294 153 I C -1.781 173.793 176.117 -0.905 0.000 1.538 153 I CA -0.301 60.543 61.300 -0.761 0.000 1.010 153 I CB 2.137 39.912 38.000 -0.374 0.000 1.381 153 I HN 0.657 nan 8.210 nan 0.000 0.462 154 E N 4.065 123.980 120.200 -0.475 0.000 2.191 154 E HA 0.588 4.937 4.350 -0.001 0.000 0.274 154 E C -0.953 175.604 176.600 -0.072 0.000 0.948 154 E CA -0.492 55.763 56.400 -0.243 0.000 0.802 154 E CB 2.253 31.962 29.700 0.014 0.000 1.137 154 E HN 0.663 nan 8.360 nan 0.000 0.397 155 T N -1.542 112.985 114.554 -0.044 0.000 2.716 155 T HA 0.592 4.941 4.350 -0.001 0.000 0.286 155 T C -0.600 174.158 174.700 0.097 0.000 1.052 155 T CA -0.906 61.224 62.100 0.050 0.000 1.024 155 T CB 1.766 70.605 68.868 -0.047 0.000 1.349 155 T HN 0.242 nan 8.240 nan 0.000 0.525 156 S N -0.995 114.769 115.700 0.107 0.000 2.614 156 S HA 0.585 5.054 4.470 -0.001 0.000 0.259 156 S C 0.736 175.342 174.600 0.011 0.000 1.118 156 S CA -0.078 58.143 58.200 0.035 0.000 1.065 156 S CB 0.645 63.859 63.200 0.023 0.000 1.121 156 S HN 1.203 nan 8.310 nan 0.000 0.458 157 A N 4.639 127.463 122.820 0.006 0.000 2.014 157 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 157 A C 1.938 179.437 177.584 -0.142 0.000 1.163 157 A CA 1.274 53.353 52.037 0.071 0.000 0.652 157 A CB -0.314 18.826 19.000 0.233 0.000 0.808 157 A HN 0.776 nan 8.150 nan 0.000 0.449 158 K N -0.155 119.897 120.400 -0.580 0.000 2.025 158 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 158 K C 1.984 178.270 176.600 -0.524 0.000 1.049 158 K CA 1.920 57.450 56.287 -1.260 0.000 0.933 158 K CB -0.183 31.650 32.500 -1.112 0.000 0.714 158 K HN 0.588 nan 8.250 nan 0.000 0.438 159 T N -3.993 110.407 114.554 -0.257 0.000 3.051 159 T HA 0.213 4.562 4.350 -0.001 0.000 0.255 159 T C 1.359 176.051 174.700 -0.013 0.000 1.085 159 T CA 0.619 62.655 62.100 -0.106 0.000 1.109 159 T CB 0.514 69.347 68.868 -0.059 0.000 0.921 159 T HN 0.404 nan 8.240 nan 0.000 0.488 160 G N 0.571 109.377 108.800 0.010 0.000 2.175 160 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.244 160 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.244 160 G C -0.048 174.906 174.900 0.089 0.000 0.982 160 G CA -0.059 45.078 45.100 0.061 0.000 0.641 160 G HN 0.766 nan 8.290 nan 0.000 0.527 161 Y N 2.188 122.473 120.300 -0.025 0.000 2.802 161 Y HA 0.223 4.772 4.550 -0.002 0.000 0.333 161 Y C 1.350 177.240 175.900 -0.017 0.000 1.244 161 Y CA 1.135 59.221 58.100 -0.022 0.000 1.558 161 Y CB 0.135 38.571 38.460 -0.042 0.000 1.233 161 Y HN 0.318 nan 8.280 nan 0.000 0.547 162 N N 2.327 120.696 118.700 -0.552 0.000 2.765 162 N HA -0.276 4.463 4.740 -0.001 0.000 0.248 162 N C 0.952 176.360 175.510 -0.170 0.000 1.063 162 N CA 1.154 53.937 53.050 -0.446 0.000 0.862 162 N CB -1.244 36.879 38.487 -0.607 0.000 1.145 162 N HN 0.515 nan 8.380 nan 0.000 0.581 163 V N 0.278 120.169 119.914 -0.038 0.000 2.343 163 V HA -0.221 3.898 4.120 -0.001 0.000 0.247 163 V C 2.413 178.617 176.094 0.183 0.000 1.051 163 V CA 2.301 64.658 62.300 0.095 0.000 1.036 163 V CB -0.281 31.653 31.823 0.185 0.000 0.654 163 V HN 0.404 nan 8.190 nan 0.000 0.451 164 K N -0.109 120.388 120.400 0.161 0.000 2.155 164 K HA -0.233 4.086 4.320 -0.001 0.000 0.203 164 K C 2.234 178.893 176.600 0.098 0.000 1.052 164 K CA 1.446 57.860 56.287 0.211 0.000 0.948 164 K CB -0.049 32.561 32.500 0.182 0.000 0.728 164 K HN 0.429 nan 8.250 nan 0.000 0.448 165 Q N 0.788 120.585 119.800 -0.004 0.000 2.167 165 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 165 Q C 1.867 177.804 176.000 -0.104 0.000 0.970 165 Q CA 1.163 56.932 55.803 -0.056 0.000 0.855 165 Q CB -0.194 28.476 28.738 -0.113 0.000 0.911 165 Q HN 0.352 nan 8.270 nan 0.000 0.438 166 L N -0.428 120.694 121.223 -0.167 0.000 1.976 166 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 166 L C 1.739 178.372 176.870 -0.395 0.000 1.071 166 L CA 1.916 56.561 54.840 -0.325 0.000 0.746 166 L CB -0.899 40.885 42.059 -0.459 0.000 0.890 166 L HN 0.297 nan 8.230 nan 0.000 0.432 167 F N 0.039 119.815 119.950 -0.290 0.000 2.146 167 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 167 F C 2.766 178.469 175.800 -0.161 0.000 1.096 167 F CA 1.628 59.423 58.000 -0.341 0.000 1.275 167 F CB -0.709 37.773 39.000 -0.863 0.000 1.008 167 F HN 0.128 nan 8.300 nan 0.000 0.480 168 R N 1.409 121.943 120.500 0.058 0.000 2.073 168 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 168 R C 2.192 178.498 176.300 0.010 0.000 1.134 168 R CA 1.595 57.724 56.100 0.048 0.000 0.952 168 R CB -0.517 29.811 30.300 0.047 0.000 0.850 168 R HN 0.220 nan 8.270 nan 0.000 0.433 169 R N 0.340 120.820 120.500 -0.033 0.000 2.070 169 R HA -0.113 4.226 4.340 -0.001 0.000 0.233 169 R C 2.394 178.669 176.300 -0.042 0.000 1.137 169 R CA 1.934 58.008 56.100 -0.044 0.000 0.945 169 R CB -0.645 29.611 30.300 -0.073 0.000 0.845 169 R HN 0.322 nan 8.270 nan 0.000 0.430 170 V N -1.426 118.441 119.914 -0.078 0.000 2.407 170 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 170 V C 2.244 178.350 176.094 0.020 0.000 1.055 170 V CA 1.824 64.085 62.300 -0.065 0.000 1.049 170 V CB -0.977 30.765 31.823 -0.134 0.000 0.662 170 V HN 0.290 nan 8.190 nan 0.000 0.455 171 A N 0.298 123.170 122.820 0.086 0.000 1.902 171 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 171 A C 2.581 180.264 177.584 0.166 0.000 1.181 171 A CA 2.268 54.432 52.037 0.212 0.000 0.623 171 A CB -1.033 18.083 19.000 0.193 0.000 0.818 171 A HN 0.655 nan 8.150 nan 0.000 0.443 172 S N -0.368 115.376 115.700 0.073 0.000 2.383 172 S HA -0.011 4.458 4.470 -0.001 0.000 0.227 172 S C 2.116 176.732 174.600 0.027 0.000 1.026 172 S CA 1.444 59.670 58.200 0.043 0.000 0.981 172 S CB -0.435 62.773 63.200 0.013 0.000 0.818 172 S HN 0.796 nan 8.310 nan 0.000 0.472 173 A N 1.107 123.931 122.820 0.007 0.000 1.969 173 A HA 0.105 4.424 4.320 -0.001 0.000 0.218 173 A C 2.154 179.714 177.584 -0.041 0.000 1.169 173 A CA 1.158 53.183 52.037 -0.019 0.000 0.635 173 A CB -0.616 18.363 19.000 -0.035 0.000 0.810 173 A HN 0.579 nan 8.150 nan 0.000 0.445 174 L N -0.649 120.543 121.223 -0.051 0.000 2.109 174 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 174 L C 2.308 179.105 176.870 -0.121 0.000 1.086 174 L CA 0.636 55.371 54.840 -0.175 0.000 0.760 174 L CB -0.301 41.512 42.059 -0.410 0.000 0.910 174 L HN 0.334 nan 8.230 nan 0.000 0.437 175 L N -0.791 120.446 121.223 0.023 0.000 2.291 175 L HA -0.053 4.286 4.340 -0.001 0.000 0.214 175 L C 1.364 178.246 176.870 0.020 0.000 1.120 175 L CA 0.652 55.531 54.840 0.066 0.000 0.799 175 L CB -0.384 41.745 42.059 0.116 0.000 0.925 175 L HN 0.254 nan 8.230 nan 0.000 0.446 176 E N 0.000 120.201 120.200 0.002 0.000 2.725 176 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 176 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 176 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440