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 1npb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLQSLNHLTL AVSDLQKSVT FWHELLGLTL HARWNTGAYL TCGDLWVCLS DATA SEQUENCE YDEARQYVPP QESDYTHYAF TVAEEDFEPL SQRLEQAGVT IWKQNKSEGA DATA SEQUENCE SFYFLDPDGH KLELHVGSLA ARLAACREKP YAGMVFT 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 5.897 127.115 121.223 -0.008 0.000 2.361 2 L HA 0.209 4.548 4.340 -0.001 0.000 0.278 2 L C 0.962 177.828 176.870 -0.006 0.000 1.113 2 L CA -0.393 54.440 54.840 -0.012 0.000 0.849 2 L CB 0.851 42.899 42.059 -0.019 0.000 1.155 2 L HN 0.820 nan 8.230 nan 0.000 0.452 3 Q N 2.138 121.936 119.800 -0.002 0.000 2.212 3 Q HA 0.040 4.380 4.340 -0.001 0.000 0.199 3 Q C 0.557 176.561 176.000 0.006 0.000 0.950 3 Q CA 0.615 56.420 55.803 0.005 0.000 0.863 3 Q CB 0.345 29.090 28.738 0.010 0.000 0.944 3 Q HN 0.815 nan 8.270 nan 0.000 0.465 4 S N -1.033 114.667 115.700 0.001 0.000 2.656 4 S HA 0.326 4.795 4.470 -0.001 0.000 0.265 4 S C -1.307 173.285 174.600 -0.013 0.000 1.110 4 S CA -1.084 57.117 58.200 0.003 0.000 0.821 4 S CB 0.547 63.759 63.200 0.020 0.000 1.099 4 S HN 0.084 nan 8.310 nan 0.000 0.471 5 L N 2.825 124.038 121.223 -0.017 0.000 2.418 5 L HA 0.414 4.753 4.340 -0.001 0.000 0.274 5 L C 1.458 178.309 176.870 -0.031 0.000 1.135 5 L CA 0.185 54.996 54.840 -0.048 0.000 0.870 5 L CB 0.018 42.048 42.059 -0.048 0.000 1.154 5 L HN 0.863 nan 8.230 nan 0.000 0.462 6 N N 3.133 121.784 118.700 -0.082 0.000 2.148 6 N HA -0.047 4.692 4.740 -0.001 0.000 0.186 6 N C -0.314 175.190 175.510 -0.010 0.000 1.031 6 N CA 0.979 54.021 53.050 -0.013 0.000 0.848 6 N CB 0.253 38.720 38.487 -0.034 0.000 1.005 6 N HN 0.829 nan 8.380 nan 0.000 0.427 7 H N -1.639 117.230 119.070 -0.336 0.000 3.037 7 H HA 0.287 4.843 4.556 -0.001 0.000 0.336 7 H C -1.768 173.312 175.328 -0.413 0.000 1.323 7 H CA -0.853 54.881 56.048 -0.523 0.000 1.159 7 H CB 0.772 29.686 29.762 -1.412 0.000 1.882 7 H HN -0.025 nan 8.280 nan 0.000 0.535 8 L N 1.673 122.751 121.223 -0.242 0.000 2.287 8 L HA 0.446 4.785 4.340 -0.001 0.000 0.287 8 L C -0.604 176.110 176.870 -0.261 0.000 1.022 8 L CA 0.143 54.811 54.840 -0.288 0.000 0.814 8 L CB 1.671 43.555 42.059 -0.292 0.000 1.217 8 L HN 0.753 nan 8.230 nan 0.000 0.420 9 T N 6.671 121.081 114.554 -0.241 0.000 2.758 9 T HA 0.563 4.913 4.350 -0.001 0.000 0.285 9 T C -0.345 174.199 174.700 -0.260 0.000 0.981 9 T CA -0.232 61.764 62.100 -0.173 0.000 0.965 9 T CB 0.516 69.349 68.868 -0.058 0.000 0.927 9 T HN 0.434 nan 8.240 nan 0.000 0.448 10 L N 2.825 123.855 121.223 -0.321 0.000 2.313 10 L HA 0.682 5.022 4.340 -0.001 0.000 0.283 10 L C 0.564 177.321 176.870 -0.187 0.000 1.013 10 L CA -1.224 53.355 54.840 -0.435 0.000 0.816 10 L CB 1.392 43.007 42.059 -0.741 0.000 1.236 10 L HN 0.624 nan 8.230 nan 0.000 0.419 11 A N 3.647 126.458 122.820 -0.014 0.000 2.409 11 A HA 0.573 4.892 4.320 -0.001 0.000 0.262 11 A C -0.098 177.576 177.584 0.150 0.000 1.113 11 A CA -0.334 51.731 52.037 0.047 0.000 0.790 11 A CB 0.499 19.518 19.000 0.031 0.000 1.046 11 A HN 0.580 nan 8.150 nan 0.000 0.496 12 V N 0.539 120.484 119.914 0.051 0.000 3.046 12 V HA 0.800 4.919 4.120 -0.001 0.000 0.316 12 V C 0.620 176.748 176.094 0.058 0.000 1.104 12 V CA 0.160 62.516 62.300 0.093 0.000 1.006 12 V CB 1.577 33.458 31.823 0.096 0.000 1.058 12 V HN 1.236 nan 8.190 nan 0.000 0.440 13 S N -0.604 115.161 115.700 0.108 0.000 2.514 13 S HA 0.224 4.694 4.470 -0.001 0.000 0.223 13 S C 0.347 175.107 174.600 0.266 0.000 1.046 13 S CA 0.716 59.003 58.200 0.145 0.000 0.914 13 S CB 0.069 63.325 63.200 0.093 0.000 0.807 13 S HN 0.961 nan 8.310 nan 0.000 0.497 14 D N 0.632 121.141 120.400 0.182 0.000 2.336 14 D HA 0.276 4.916 4.640 -0.001 0.000 0.248 14 D C 0.397 176.753 176.300 0.092 0.000 1.326 14 D CA -0.517 53.556 54.000 0.121 0.000 0.973 14 D CB 1.349 42.200 40.800 0.085 0.000 1.255 14 D HN 0.116 nan 8.370 nan 0.000 0.558 15 L N 3.943 125.199 121.223 0.055 0.000 2.042 15 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 15 L C 2.153 179.034 176.870 0.019 0.000 1.076 15 L CA 2.121 56.966 54.840 0.008 0.000 0.749 15 L CB -0.393 41.613 42.059 -0.089 0.000 0.893 15 L HN 0.464 nan 8.230 nan 0.000 0.432 16 Q N -0.196 119.610 119.800 0.010 0.000 2.030 16 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 16 Q C 2.253 178.303 176.000 0.083 0.000 0.986 16 Q CA 2.103 57.925 55.803 0.031 0.000 0.843 16 Q CB -0.199 28.547 28.738 0.014 0.000 0.904 16 Q HN 0.306 nan 8.270 nan 0.000 0.420 17 K N -0.395 120.059 120.400 0.090 0.000 2.044 17 K HA -0.087 4.233 4.320 -0.001 0.000 0.210 17 K C 2.234 178.952 176.600 0.196 0.000 1.049 17 K CA 1.839 58.201 56.287 0.124 0.000 0.927 17 K CB -0.469 32.090 32.500 0.098 0.000 0.713 17 K HN 0.179 nan 8.250 nan 0.000 0.443 18 S N -0.456 115.362 115.700 0.198 0.000 2.371 18 S HA -0.069 4.401 4.470 -0.001 0.000 0.224 18 S C 1.974 176.835 174.600 0.434 0.000 1.029 18 S CA 1.045 59.438 58.200 0.321 0.000 0.978 18 S CB -0.169 63.179 63.200 0.247 0.000 0.833 18 S HN 0.037 nan 8.310 nan 0.000 0.466 19 V N 2.009 122.079 119.914 0.261 0.000 2.287 19 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 19 V C 2.541 178.825 176.094 0.317 0.000 1.053 19 V CA 2.159 64.609 62.300 0.250 0.000 1.027 19 V CB -1.407 30.477 31.823 0.101 0.000 0.646 19 V HN 0.501 nan 8.190 nan 0.000 0.447 20 T N 0.002 114.709 114.554 0.254 0.000 2.699 20 T HA -0.265 4.084 4.350 -0.001 0.000 0.268 20 T C 1.641 176.484 174.700 0.240 0.000 1.036 20 T CA 2.324 64.558 62.100 0.225 0.000 1.147 20 T CB -0.438 68.530 68.868 0.166 0.000 0.862 20 T HN 0.513 nan 8.240 nan 0.000 0.446 21 F N -0.330 119.697 119.950 0.128 0.000 2.113 21 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 21 F C 1.928 177.714 175.800 -0.023 0.000 1.103 21 F CA 1.097 59.115 58.000 0.030 0.000 1.248 21 F CB -0.237 38.775 39.000 0.020 0.000 0.999 21 F HN 0.157 nan 8.300 nan 0.000 0.475 22 W N -0.822 120.705 121.300 0.379 0.000 2.418 22 W HA -0.087 4.573 4.660 -0.001 0.000 0.292 22 W C 2.614 179.215 176.519 0.136 0.000 1.213 22 W CA 1.732 59.229 57.345 0.254 0.000 1.283 22 W CB -0.584 29.040 29.460 0.272 0.000 1.119 22 W HN 0.211 nan 8.180 nan 0.000 0.542 23 H N -0.284 118.945 119.070 0.266 0.000 2.344 23 H HA 0.028 4.584 4.556 -0.001 0.000 0.307 23 H C 1.768 177.124 175.328 0.047 0.000 1.057 23 H CA 2.156 58.291 56.048 0.145 0.000 1.373 23 H CB -0.025 29.814 29.762 0.128 0.000 1.421 23 H HN 0.052 nan 8.280 nan 0.000 0.532 24 E N -0.306 119.827 120.200 -0.112 0.000 2.075 24 E HA -0.018 4.331 4.350 -0.001 0.000 0.190 24 E C 1.970 178.446 176.600 -0.207 0.000 0.969 24 E CA 0.664 56.929 56.400 -0.226 0.000 0.815 24 E CB 0.118 29.759 29.700 -0.099 0.000 0.776 24 E HN 0.268 nan 8.360 nan 0.000 0.457 25 L N 1.101 122.188 121.223 -0.226 0.000 2.023 25 L HA -0.059 4.281 4.340 -0.001 0.000 0.205 25 L C 2.027 178.667 176.870 -0.383 0.000 1.073 25 L CA 1.526 56.162 54.840 -0.340 0.000 0.745 25 L CB -0.131 41.629 42.059 -0.498 0.000 0.900 25 L HN 0.079 nan 8.230 nan 0.000 0.435 26 L N -0.870 120.096 121.223 -0.428 0.000 2.418 26 L HA 0.176 4.515 4.340 -0.001 0.000 0.218 26 L C 1.527 178.298 176.870 -0.165 0.000 1.125 26 L CA 0.689 55.328 54.840 -0.335 0.000 0.835 26 L CB -0.721 41.093 42.059 -0.408 0.000 0.953 26 L HN 0.596 nan 8.230 nan 0.000 0.454 27 G N 0.644 109.361 108.800 -0.137 0.000 2.148 27 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.254 27 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.254 27 G C 0.087 174.991 174.900 0.006 0.000 0.981 27 G CA -0.188 44.850 45.100 -0.105 0.000 0.670 27 G HN 0.154 nan 8.290 nan 0.000 0.528 28 L N 1.393 122.685 121.223 0.115 0.000 2.483 28 L HA 0.362 4.701 4.340 -0.001 0.000 0.276 28 L C 1.352 178.369 176.870 0.246 0.000 1.213 28 L CA 0.880 55.848 54.840 0.213 0.000 0.843 28 L CB 0.448 42.704 42.059 0.329 0.000 1.107 28 L HN 0.176 nan 8.230 nan 0.000 0.487 29 T N 3.885 118.553 114.554 0.190 0.000 2.851 29 T HA 0.315 4.665 4.350 -0.001 0.000 0.298 29 T C -0.252 174.474 174.700 0.044 0.000 0.977 29 T CA -0.365 61.798 62.100 0.104 0.000 1.126 29 T CB 0.555 69.411 68.868 -0.019 0.000 0.916 29 T HN 0.275 nan 8.240 nan 0.000 0.529 30 L N 4.279 125.482 121.223 -0.033 0.000 2.276 30 L HA 0.308 4.647 4.340 -0.001 0.000 0.286 30 L C 0.847 177.579 176.870 -0.230 0.000 1.061 30 L CA 0.155 54.919 54.840 -0.126 0.000 0.807 30 L CB 0.344 42.165 42.059 -0.397 0.000 1.177 30 L HN 0.687 nan 8.230 nan 0.000 0.429 31 H N 4.169 123.276 119.070 0.061 0.000 2.545 31 H HA 0.528 5.083 4.556 -0.001 0.000 0.283 31 H C -0.005 175.366 175.328 0.070 0.000 0.997 31 H CA 0.586 56.667 56.048 0.056 0.000 1.269 31 H CB 0.916 30.706 29.762 0.047 0.000 1.451 31 H HN 0.623 nan 8.280 nan 0.000 0.508 32 A N 0.703 123.669 122.820 0.242 0.000 2.612 32 A HA 0.644 4.964 4.320 -0.001 0.000 0.293 32 A C -1.116 176.556 177.584 0.146 0.000 1.075 32 A CA -0.688 51.461 52.037 0.185 0.000 0.680 32 A CB 2.517 21.654 19.000 0.228 0.000 1.279 32 A HN 0.243 nan 8.150 nan 0.000 0.411 33 R N 0.132 120.717 120.500 0.142 0.000 2.566 33 R HA 0.637 4.976 4.340 -0.001 0.000 0.271 33 R C -1.453 174.967 176.300 0.200 0.000 1.071 33 R CA -0.416 55.712 56.100 0.047 0.000 0.915 33 R CB 1.151 31.427 30.300 -0.039 0.000 1.228 33 R HN 1.196 nan 8.270 nan 0.000 0.449 34 W N 2.977 124.206 121.300 -0.118 0.000 3.505 34 W HA 0.535 5.195 4.660 -0.001 0.000 0.338 34 W C -0.025 176.451 176.519 -0.070 0.000 1.159 34 W CA -0.778 56.513 57.345 -0.090 0.000 0.981 34 W CB 0.158 29.558 29.460 -0.101 0.000 1.575 34 W HN 0.332 nan 8.180 nan 0.000 0.608 35 N N -0.138 118.602 118.700 0.068 0.000 2.223 35 N HA -0.114 4.625 4.740 -0.001 0.000 0.185 35 N C 1.232 176.598 175.510 -0.241 0.000 1.016 35 N CA 2.314 55.321 53.050 -0.072 0.000 0.863 35 N CB -0.530 37.968 38.487 0.019 0.000 0.983 35 N HN 0.620 nan 8.380 nan 0.000 0.429 36 T N -3.525 110.799 114.554 -0.384 0.000 3.252 36 T HA 0.600 4.949 4.350 -0.001 0.000 0.286 36 T C 0.384 174.681 174.700 -0.672 0.000 1.013 36 T CA -0.231 61.684 62.100 -0.308 0.000 0.914 36 T CB 0.422 69.347 68.868 0.095 0.000 1.131 36 T HN 0.191 nan 8.240 nan 0.000 0.529 37 G N -0.041 107.835 108.800 -1.539 0.000 2.441 37 G HA2 0.690 4.650 3.960 -0.001 0.000 0.294 37 G HA3 0.690 4.650 3.960 -0.001 0.000 0.294 37 G C -1.992 171.867 174.900 -1.736 0.000 1.393 37 G CA -0.308 43.774 45.100 -1.697 0.000 0.796 37 G HN 0.801 nan 8.290 nan 0.000 0.494 38 A N -0.713 121.507 122.820 -1.000 0.000 2.574 38 A HA 0.802 5.122 4.320 -0.001 0.000 0.297 38 A C -1.867 175.726 177.584 0.014 0.000 1.062 38 A CA -0.628 51.166 52.037 -0.404 0.000 0.686 38 A CB 1.069 19.950 19.000 -0.199 0.000 1.285 38 A HN 0.857 nan 8.150 nan 0.000 0.403 39 Y N 1.209 121.656 120.300 0.245 0.000 2.328 39 Y HA 0.594 5.143 4.550 -0.001 0.000 0.337 39 Y C -0.349 175.698 175.900 0.246 0.000 0.966 39 Y CA -0.761 57.516 58.100 0.295 0.000 1.136 39 Y CB 1.659 40.278 38.460 0.265 0.000 1.170 39 Y HN 0.574 nan 8.280 nan 0.000 0.470 40 L N 1.732 123.215 121.223 0.435 0.000 2.257 40 L HA 0.707 5.047 4.340 -0.001 0.000 0.257 40 L C -0.246 176.863 176.870 0.398 0.000 1.033 40 L CA -0.734 54.330 54.840 0.373 0.000 0.835 40 L CB 2.316 44.532 42.059 0.260 0.000 1.398 40 L HN 0.418 nan 8.230 nan 0.000 0.429 41 T N -0.118 114.661 114.554 0.375 0.000 2.921 41 T HA 0.410 4.760 4.350 -0.001 0.000 0.297 41 T C -1.715 173.159 174.700 0.289 0.000 1.013 41 T CA -0.344 61.961 62.100 0.341 0.000 0.990 41 T CB 1.191 70.344 68.868 0.474 0.000 1.023 41 T HN 0.643 nan 8.240 nan 0.000 0.447 42 C N 4.566 124.038 119.300 0.287 0.000 2.356 42 C HA 0.733 5.193 4.460 -0.001 0.000 0.324 42 C C 1.541 176.681 174.990 0.249 0.000 1.167 42 C CA 0.733 59.923 59.018 0.286 0.000 1.420 42 C CB -1.321 26.655 27.740 0.394 0.000 2.036 42 C HN 1.235 nan 8.230 nan 0.000 0.435 43 G N 6.314 115.233 108.800 0.199 0.000 2.692 43 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.339 43 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.339 43 G C 0.438 175.432 174.900 0.158 0.000 1.226 43 G CA 1.375 46.572 45.100 0.161 0.000 0.979 43 G HN 1.086 nan 8.290 nan 0.000 0.549 44 D N 0.025 120.512 120.400 0.145 0.000 2.440 44 D HA 0.415 5.055 4.640 -0.001 0.000 0.216 44 D C 0.883 177.278 176.300 0.158 0.000 1.150 44 D CA -0.209 53.870 54.000 0.131 0.000 0.832 44 D CB 0.021 40.878 40.800 0.094 0.000 0.992 44 D HN 0.622 nan 8.370 nan 0.000 0.502 45 L N 1.827 123.163 121.223 0.188 0.000 2.477 45 L HA 0.256 4.596 4.340 -0.001 0.000 0.272 45 L C -0.457 176.582 176.870 0.282 0.000 1.157 45 L CA -0.534 54.431 54.840 0.209 0.000 0.889 45 L CB 0.262 42.455 42.059 0.223 0.000 1.158 45 L HN 0.146 nan 8.230 nan 0.000 0.473 46 W N 7.454 128.779 121.300 0.042 0.000 2.388 46 W HA 0.490 5.149 4.660 -0.001 0.000 0.308 46 W C -1.370 175.166 176.519 0.028 0.000 1.263 46 W CA -0.951 56.393 57.345 -0.002 0.000 1.286 46 W CB 0.549 29.956 29.460 -0.090 0.000 1.294 46 W HN 0.290 nan 8.180 nan 0.000 0.493 47 V N 8.196 128.334 119.914 0.373 0.000 2.417 47 V HA 0.277 4.397 4.120 -0.001 0.000 0.291 47 V C -0.139 176.055 176.094 0.167 0.000 1.024 47 V CA -1.001 61.351 62.300 0.086 0.000 0.861 47 V CB 1.147 32.943 31.823 -0.046 0.000 0.985 47 V HN 0.638 nan 8.190 nan 0.000 0.436 48 C N 7.310 126.621 119.300 0.018 0.000 2.322 48 C HA 0.682 5.142 4.460 -0.001 0.000 0.324 48 C C -0.319 174.650 174.990 -0.035 0.000 1.284 48 C CA -0.672 58.463 59.018 0.195 0.000 1.606 48 C CB -0.438 27.477 27.740 0.291 0.000 2.251 48 C HN 0.854 nan 8.230 nan 0.000 0.502 49 L N 5.809 126.988 121.223 -0.074 0.000 2.272 49 L HA 0.481 4.820 4.340 -0.001 0.000 0.289 49 L C 0.313 177.093 176.870 -0.150 0.000 1.032 49 L CA 0.193 54.928 54.840 -0.174 0.000 0.810 49 L CB 1.427 43.368 42.059 -0.198 0.000 1.205 49 L HN 0.745 nan 8.230 nan 0.000 0.422 50 S N 2.959 118.606 115.700 -0.088 0.000 2.552 50 S HA 0.327 4.797 4.470 -0.001 0.000 0.314 50 S C -0.804 173.788 174.600 -0.013 0.000 1.099 50 S CA -0.532 57.644 58.200 -0.039 0.000 1.070 50 S CB 0.616 63.841 63.200 0.042 0.000 0.998 50 S HN 0.392 nan 8.310 nan 0.000 0.474 51 Y N 4.385 124.621 120.300 -0.106 0.000 2.526 51 Y HA 0.405 4.955 4.550 -0.001 0.000 0.330 51 Y C -0.117 175.775 175.900 -0.013 0.000 1.156 51 Y CA 0.344 58.406 58.100 -0.063 0.000 1.419 51 Y CB 0.534 38.942 38.460 -0.087 0.000 1.250 51 Y HN 0.610 nan 8.280 nan 0.000 0.540 52 D N 4.705 124.603 120.400 -0.837 0.000 2.686 52 D HA 0.102 4.742 4.640 -0.001 0.000 0.249 52 D C 0.292 176.093 176.300 -0.832 0.000 1.260 52 D CA -0.507 53.110 54.000 -0.638 0.000 0.910 52 D CB 1.260 41.902 40.800 -0.264 0.000 1.323 52 D HN 0.784 nan 8.370 nan 0.000 0.561 53 E N 2.476 122.266 120.200 -0.684 0.000 2.338 53 E HA -0.048 4.302 4.350 -0.001 0.000 0.197 53 E C 1.301 177.801 176.600 -0.168 0.000 1.007 53 E CA 1.119 57.310 56.400 -0.349 0.000 0.849 53 E CB -0.018 29.657 29.700 -0.042 0.000 0.774 53 E HN 0.264 nan 8.360 nan 0.000 0.506 54 A N 0.630 123.353 122.820 -0.162 0.000 2.169 54 A HA 0.108 4.428 4.320 -0.001 0.000 0.212 54 A C 1.253 178.782 177.584 -0.092 0.000 1.153 54 A CA 0.010 51.990 52.037 -0.095 0.000 0.756 54 A CB -0.210 18.743 19.000 -0.077 0.000 0.813 54 A HN 0.057 nan 8.150 nan 0.000 0.471 55 R N 1.158 121.583 120.500 -0.126 0.000 2.347 55 R HA 0.424 4.763 4.340 -0.001 0.000 0.304 55 R C -0.248 176.022 176.300 -0.049 0.000 1.072 55 R CA 0.382 56.428 56.100 -0.090 0.000 0.980 55 R CB -0.033 30.215 30.300 -0.086 0.000 0.986 55 R HN 0.561 nan 8.270 nan 0.000 0.448 56 Q N 2.064 121.839 119.800 -0.042 0.000 2.552 56 Q HA 0.244 4.583 4.340 -0.001 0.000 0.289 56 Q C -1.224 174.778 176.000 0.004 0.000 1.097 56 Q CA -1.209 54.597 55.803 0.005 0.000 0.812 56 Q CB 1.743 30.484 28.738 0.006 0.000 1.460 56 Q HN 0.612 nan 8.270 nan 0.000 0.452 57 Y N 0.624 120.890 120.300 -0.057 0.000 2.526 57 Y HA 0.228 4.777 4.550 -0.001 0.000 0.330 57 Y C -0.940 174.909 175.900 -0.085 0.000 1.156 57 Y CA 0.001 58.057 58.100 -0.074 0.000 1.419 57 Y CB 0.513 38.945 38.460 -0.046 0.000 1.250 57 Y HN 0.217 nan 8.280 nan 0.000 0.540 58 V N 9.846 129.272 119.914 -0.813 0.000 2.313 58 V HA 0.293 4.413 4.120 -0.001 0.000 0.278 58 V C -2.120 173.396 176.094 -0.963 0.000 1.017 58 V CA -2.127 59.771 62.300 -0.671 0.000 0.823 58 V CB 0.966 32.534 31.823 -0.424 0.000 1.010 58 V HN 0.748 nan 8.190 nan 0.000 0.443 59 P HA 0.091 nan 4.420 nan 0.000 0.266 59 P C -1.780 175.371 177.300 -0.248 0.000 1.195 59 P CA -1.038 61.866 63.100 -0.327 0.000 0.768 59 P CB 0.233 31.913 31.700 -0.034 0.000 0.838 60 P HA -0.186 nan 4.420 nan 0.000 0.218 60 P C 0.882 178.137 177.300 -0.075 0.000 1.148 60 P CA 1.630 64.657 63.100 -0.121 0.000 0.822 60 P CB 0.055 31.778 31.700 0.038 0.000 0.784 61 Q N -0.022 119.759 119.800 -0.031 0.000 2.437 61 Q HA -0.071 4.269 4.340 -0.001 0.000 0.210 61 Q C 1.595 177.568 176.000 -0.044 0.000 0.972 61 Q CA 1.048 56.842 55.803 -0.016 0.000 0.903 61 Q CB -0.462 28.278 28.738 0.003 0.000 0.967 61 Q HN 0.469 nan 8.270 nan 0.000 0.486 62 E N -0.386 119.765 120.200 -0.082 0.000 2.498 62 E HA 0.110 4.459 4.350 -0.001 0.000 0.203 62 E C -0.401 176.128 176.600 -0.118 0.000 1.013 62 E CA -0.061 56.285 56.400 -0.091 0.000 0.927 62 E CB 0.761 30.401 29.700 -0.099 0.000 1.012 62 E HN 0.216 nan 8.360 nan 0.000 0.482 63 S N 0.525 116.138 115.700 -0.145 0.000 2.607 63 S HA 0.381 4.850 4.470 -0.001 0.000 0.303 63 S C -0.323 174.204 174.600 -0.122 0.000 1.086 63 S CA -1.126 56.978 58.200 -0.161 0.000 0.995 63 S CB 1.883 64.936 63.200 -0.245 0.000 1.084 63 S HN 0.045 nan 8.310 nan 0.000 0.507 64 D N -0.072 120.271 120.400 -0.095 0.000 2.478 64 D HA 0.139 4.778 4.640 -0.001 0.000 0.274 64 D C 0.445 176.729 176.300 -0.026 0.000 1.234 64 D CA -0.675 53.308 54.000 -0.029 0.000 1.069 64 D CB -0.152 40.644 40.800 -0.006 0.000 1.113 64 D HN 0.478 nan 8.370 nan 0.000 0.571 65 Y N -0.415 119.838 120.300 -0.079 0.000 2.583 65 Y HA 0.119 4.669 4.550 -0.001 0.000 0.293 65 Y C 0.297 176.211 175.900 0.025 0.000 1.157 65 Y CA 0.113 58.198 58.100 -0.025 0.000 1.315 65 Y CB -0.475 38.016 38.460 0.052 0.000 1.021 65 Y HN 0.208 nan 8.280 nan 0.000 0.536 66 T N 4.224 118.727 114.554 -0.086 0.000 2.849 66 T HA 0.027 4.377 4.350 -0.001 0.000 0.289 66 T C -0.411 174.033 174.700 -0.428 0.000 1.010 66 T CA 0.881 62.856 62.100 -0.209 0.000 1.161 66 T CB -0.358 68.417 68.868 -0.154 0.000 0.989 66 T HN 0.509 nan 8.240 nan 0.000 0.523 67 H N 0.833 119.478 119.070 -0.708 0.000 2.967 67 H HA 0.327 4.883 4.556 -0.001 0.000 0.318 67 H C -2.050 172.766 175.328 -0.854 0.000 1.375 67 H CA -1.196 54.294 56.048 -0.930 0.000 1.132 67 H CB 0.650 30.100 29.762 -0.519 0.000 1.848 67 H HN 0.600 nan 8.280 nan 0.000 0.524 68 Y N 0.206 120.543 120.300 0.062 0.000 2.326 68 Y HA 0.681 5.230 4.550 -0.001 0.000 0.329 68 Y C 0.031 175.907 175.900 -0.039 0.000 0.973 68 Y CA -0.839 57.218 58.100 -0.072 0.000 1.162 68 Y CB 2.008 40.478 38.460 0.018 0.000 1.147 68 Y HN 0.865 nan 8.280 nan 0.000 0.456 69 A N 3.695 126.442 122.820 -0.121 0.000 2.312 69 A HA 0.856 5.175 4.320 -0.001 0.000 0.326 69 A C -1.449 175.954 177.584 -0.302 0.000 1.172 69 A CA -0.543 51.486 52.037 -0.013 0.000 0.821 69 A CB 0.407 19.442 19.000 0.060 0.000 1.166 69 A HN 0.624 nan 8.150 nan 0.000 0.493 70 F N 0.545 120.670 119.950 0.292 0.000 2.495 70 F HA 0.396 4.922 4.527 -0.001 0.000 0.327 70 F C 0.798 176.750 175.800 0.253 0.000 1.103 70 F CA -0.310 57.853 58.000 0.271 0.000 0.949 70 F CB 2.227 41.408 39.000 0.301 0.000 1.142 70 F HN 0.477 nan 8.300 nan 0.000 0.457 71 T N 3.733 118.488 114.554 0.335 0.000 2.853 71 T HA 0.435 4.785 4.350 -0.001 0.000 0.298 71 T C -0.020 174.824 174.700 0.240 0.000 0.978 71 T CA -0.376 61.870 62.100 0.245 0.000 1.152 71 T CB 0.337 69.308 68.868 0.172 0.000 0.914 71 T HN 0.488 nan 8.240 nan 0.000 0.539 72 V N 0.345 120.383 119.914 0.206 0.000 3.046 72 V HA 0.957 5.076 4.120 -0.001 0.000 0.316 72 V C 0.172 176.336 176.094 0.117 0.000 1.104 72 V CA -1.748 60.654 62.300 0.170 0.000 1.006 72 V CB 1.346 33.288 31.823 0.199 0.000 1.058 72 V HN 0.990 nan 8.190 nan 0.000 0.440 73 A N 0.753 123.626 122.820 0.089 0.000 2.445 73 A HA 0.332 4.652 4.320 -0.001 0.000 0.242 73 A C 1.109 178.731 177.584 0.063 0.000 1.075 73 A CA 0.509 52.581 52.037 0.059 0.000 0.777 73 A CB -0.032 18.994 19.000 0.044 0.000 1.013 73 A HN 1.142 nan 8.150 nan 0.000 0.493 74 E N 0.648 120.862 120.200 0.025 0.000 2.086 74 E HA -0.285 4.064 4.350 -0.001 0.000 0.200 74 E C 1.410 178.044 176.600 0.056 0.000 1.012 74 E CA 2.279 58.687 56.400 0.012 0.000 0.812 74 E CB -0.038 29.649 29.700 -0.022 0.000 0.743 74 E HN 0.883 nan 8.360 nan 0.000 0.453 75 E N -0.113 120.111 120.200 0.041 0.000 2.427 75 E HA -0.097 4.252 4.350 -0.001 0.000 0.196 75 E C 1.026 177.650 176.600 0.040 0.000 1.028 75 E CA 1.006 57.428 56.400 0.037 0.000 0.864 75 E CB 0.170 29.880 29.700 0.017 0.000 0.813 75 E HN 0.226 nan 8.360 nan 0.000 0.514 76 D N -0.395 120.039 120.400 0.057 0.000 2.346 76 D HA 0.034 4.674 4.640 -0.001 0.000 0.206 76 D C 0.955 177.269 176.300 0.024 0.000 1.001 76 D CA 0.008 54.024 54.000 0.025 0.000 0.871 76 D CB -0.077 40.736 40.800 0.023 0.000 0.943 76 D HN 0.115 nan 8.370 nan 0.000 0.518 77 F N 2.171 122.083 119.950 -0.063 0.000 2.026 77 F HA -0.215 4.311 4.527 -0.001 0.000 0.296 77 F C 2.115 177.836 175.800 -0.131 0.000 1.133 77 F CA 1.527 59.480 58.000 -0.079 0.000 1.188 77 F CB 0.135 39.106 39.000 -0.048 0.000 0.968 77 F HN -0.216 nan 8.300 nan 0.000 0.476 78 E N 0.501 120.677 120.200 -0.040 0.000 2.023 78 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 78 E C 0.067 176.505 176.600 -0.271 0.000 1.003 78 E CA 1.864 58.155 56.400 -0.182 0.000 0.809 78 E CB -2.228 27.459 29.700 -0.022 0.000 0.755 78 E HN 0.319 nan 8.360 nan 0.000 0.449 79 P HA -0.145 nan 4.420 nan 0.000 0.216 79 P C 1.450 178.588 177.300 -0.270 0.000 1.150 79 P CA 0.954 63.942 63.100 -0.187 0.000 0.843 79 P CB 0.040 31.668 31.700 -0.119 0.000 0.787 80 L N -0.965 120.064 121.223 -0.325 0.000 2.044 80 L HA -0.077 4.263 4.340 -0.001 0.000 0.205 80 L C 2.418 178.901 176.870 -0.645 0.000 1.075 80 L CA 1.783 56.379 54.840 -0.408 0.000 0.747 80 L CB -1.856 40.002 42.059 -0.334 0.000 0.903 80 L HN -0.080 nan 8.230 nan 0.000 0.435 81 S N -0.842 114.313 115.700 -0.909 0.000 2.368 81 S HA -0.265 4.204 4.470 -0.001 0.000 0.226 81 S C 1.910 176.018 174.600 -0.819 0.000 1.044 81 S CA 1.321 58.714 58.200 -1.345 0.000 1.062 81 S CB -0.219 62.230 63.200 -1.252 0.000 0.931 81 S HN 0.476 nan 8.310 nan 0.000 0.440 82 Q N 0.297 119.793 119.800 -0.506 0.000 2.119 82 Q HA -0.073 4.267 4.340 -0.001 0.000 0.201 82 Q C 2.489 178.329 176.000 -0.266 0.000 0.972 82 Q CA 0.767 56.383 55.803 -0.312 0.000 0.847 82 Q CB -0.215 28.392 28.738 -0.217 0.000 0.903 82 Q HN 0.463 nan 8.270 nan 0.000 0.433 83 R N 0.310 120.634 120.500 -0.293 0.000 2.092 83 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 83 R C 1.953 178.104 176.300 -0.250 0.000 1.119 83 R CA 0.869 56.825 56.100 -0.240 0.000 0.970 83 R CB -0.065 30.093 30.300 -0.237 0.000 0.864 83 R HN 0.143 nan 8.270 nan 0.000 0.440 84 L N 1.654 122.673 121.223 -0.340 0.000 2.072 84 L HA -0.042 4.297 4.340 -0.001 0.000 0.205 84 L C 2.207 178.997 176.870 -0.134 0.000 1.079 84 L CA 1.696 56.351 54.840 -0.308 0.000 0.752 84 L CB -0.790 40.977 42.059 -0.487 0.000 0.906 84 L HN 0.203 nan 8.230 nan 0.000 0.436 85 E N -0.848 119.275 120.200 -0.130 0.000 2.085 85 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 85 E C 2.089 178.673 176.600 -0.027 0.000 0.994 85 E CA 1.401 57.793 56.400 -0.014 0.000 0.801 85 E CB -0.140 29.537 29.700 -0.038 0.000 0.743 85 E HN 0.569 nan 8.360 nan 0.000 0.453 86 Q N -0.349 119.407 119.800 -0.072 0.000 2.369 86 Q HA -0.001 4.338 4.340 -0.001 0.000 0.206 86 Q C 1.764 177.737 176.000 -0.045 0.000 0.963 86 Q CA 0.826 56.596 55.803 -0.056 0.000 0.894 86 Q CB 0.167 28.860 28.738 -0.074 0.000 0.965 86 Q HN 0.202 nan 8.270 nan 0.000 0.475 87 A N -0.129 122.656 122.820 -0.057 0.000 2.238 87 A HA 0.271 4.590 4.320 -0.001 0.000 0.208 87 A C 1.509 179.105 177.584 0.019 0.000 1.177 87 A CA 0.763 52.778 52.037 -0.037 0.000 0.804 87 A CB -0.289 18.661 19.000 -0.083 0.000 0.823 87 A HN 0.425 nan 8.150 nan 0.000 0.482 88 G N -1.434 107.387 108.800 0.035 0.000 2.141 88 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.242 88 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.242 88 G C 0.325 175.295 174.900 0.117 0.000 0.982 88 G CA 0.129 45.268 45.100 0.065 0.000 0.662 88 G HN 0.784 nan 8.290 nan 0.000 0.527 89 V N 1.279 121.285 119.914 0.153 0.000 2.814 89 V HA 0.264 4.383 4.120 -0.001 0.000 0.307 89 V C 1.252 177.493 176.094 0.246 0.000 1.089 89 V CA 1.448 63.904 62.300 0.259 0.000 1.212 89 V CB 1.030 33.007 31.823 0.257 0.000 0.912 89 V HN 0.384 nan 8.190 nan 0.000 0.497 90 T N 7.600 122.322 114.554 0.280 0.000 2.729 90 T HA 0.435 4.785 4.350 -0.001 0.000 0.296 90 T C -0.001 174.863 174.700 0.273 0.000 0.928 90 T CA -0.029 62.215 62.100 0.241 0.000 1.045 90 T CB 0.090 69.100 68.868 0.236 0.000 0.902 90 T HN 0.389 nan 8.240 nan 0.000 0.500 91 I N 4.928 125.598 120.570 0.167 0.000 2.396 91 I HA 0.143 4.312 4.170 -0.001 0.000 0.289 91 I C 1.301 177.482 176.117 0.107 0.000 1.056 91 I CA -0.322 61.005 61.300 0.045 0.000 1.365 91 I CB 0.615 38.574 38.000 -0.068 0.000 1.407 91 I HN 0.828 nan 8.210 nan 0.000 0.509 92 W N 6.114 127.414 121.300 -0.000 0.000 3.114 92 W HA 0.341 5.001 4.660 -0.001 0.000 0.279 92 W C 0.059 176.537 176.519 -0.069 0.000 1.277 92 W CA -0.255 57.077 57.345 -0.021 0.000 1.630 92 W CB 0.068 29.508 29.460 -0.033 0.000 1.087 92 W HN 0.367 nan 8.180 nan 0.000 0.637 93 K N 1.553 121.600 120.400 -0.588 0.000 2.546 93 K HA 0.133 4.453 4.320 -0.001 0.000 0.264 93 K C -1.315 175.019 176.600 -0.443 0.000 0.937 93 K CA -0.485 55.394 56.287 -0.681 0.000 0.833 93 K CB 2.579 34.174 32.500 -1.507 0.000 1.378 93 K HN -0.097 nan 8.250 nan 0.000 0.432 94 Q N 2.937 122.565 119.800 -0.287 0.000 2.256 94 Q HA 0.129 4.468 4.340 -0.001 0.000 0.254 94 Q C -0.704 175.243 176.000 -0.089 0.000 0.916 94 Q CA -0.331 55.403 55.803 -0.116 0.000 0.932 94 Q CB 0.924 29.627 28.738 -0.058 0.000 1.207 94 Q HN 0.604 nan 8.270 nan 0.000 0.426 95 N N 3.839 122.609 118.700 0.117 0.000 2.452 95 N HA -0.033 4.706 4.740 -0.001 0.000 0.266 95 N C 0.022 175.595 175.510 0.104 0.000 1.209 95 N CA 0.277 53.459 53.050 0.221 0.000 0.929 95 N CB 0.573 39.255 38.487 0.324 0.000 1.063 95 N HN 0.590 nan 8.380 nan 0.000 0.472 96 K N 2.081 122.521 120.400 0.066 0.000 2.424 96 K HA 0.093 4.413 4.320 -0.001 0.000 0.198 96 K C 0.753 177.392 176.600 0.064 0.000 1.190 96 K CA 0.122 56.433 56.287 0.040 0.000 0.935 96 K CB 0.404 32.898 32.500 -0.009 0.000 1.087 96 K HN 0.580 nan 8.250 nan 0.000 0.524 97 S N 1.979 117.733 115.700 0.090 0.000 3.716 97 S HA 0.161 4.631 4.470 -0.001 0.000 0.254 97 S C 0.744 175.419 174.600 0.125 0.000 1.209 97 S CA 0.592 58.863 58.200 0.118 0.000 1.026 97 S CB -1.134 62.155 63.200 0.149 0.000 1.625 97 S HN 0.357 nan 8.310 nan 0.000 0.500 98 E N 1.308 121.564 120.200 0.094 0.000 2.311 98 E HA 0.054 4.404 4.350 -0.001 0.000 0.204 98 E C 1.039 177.673 176.600 0.055 0.000 1.318 98 E CA 1.025 57.467 56.400 0.070 0.000 1.054 98 E CB -1.692 28.041 29.700 0.055 0.000 1.067 98 E HN 1.046 nan 8.360 nan 0.000 0.751 99 G N -1.507 107.339 108.800 0.077 0.000 2.630 99 G HA2 0.641 4.601 3.960 -0.001 0.000 0.223 99 G HA3 0.641 4.601 3.960 -0.001 0.000 0.223 99 G C 0.157 175.028 174.900 -0.048 0.000 1.434 99 G CA 0.066 45.184 45.100 0.031 0.000 1.057 99 G HN 1.190 nan 8.290 nan 0.000 0.570 100 A N -0.456 122.249 122.820 -0.192 0.000 2.293 100 A HA 0.712 5.032 4.320 -0.001 0.000 0.312 100 A C -0.399 176.998 177.584 -0.312 0.000 1.309 100 A CA -0.305 51.424 52.037 -0.514 0.000 0.839 100 A CB 0.954 19.300 19.000 -1.089 0.000 1.155 100 A HN 0.585 nan 8.150 nan 0.000 0.501 101 S N 1.123 116.882 115.700 0.097 0.000 2.571 101 S HA 0.684 5.153 4.470 -0.001 0.000 0.284 101 S C -1.450 173.375 174.600 0.375 0.000 1.128 101 S CA -0.342 58.008 58.200 0.251 0.000 0.970 101 S CB 1.144 64.390 63.200 0.077 0.000 1.039 101 S HN 0.690 nan 8.310 nan 0.000 0.485 102 F N 3.617 123.620 119.950 0.089 0.000 2.499 102 F HA 0.600 5.127 4.527 -0.000 0.000 0.333 102 F C -1.881 173.882 175.800 -0.062 0.000 1.138 102 F CA -0.793 57.230 58.000 0.038 0.000 0.945 102 F CB 0.748 39.716 39.000 -0.054 0.000 1.181 102 F HN 0.550 nan 8.300 nan 0.000 0.435 103 Y N 7.824 127.838 120.300 -0.477 0.000 2.369 103 Y HA 0.504 5.053 4.550 -0.001 0.000 0.337 103 Y C -0.542 175.064 175.900 -0.490 0.000 0.961 103 Y CA -0.997 56.760 58.100 -0.573 0.000 1.186 103 Y CB 0.823 38.419 38.460 -1.439 0.000 1.139 103 Y HN 0.512 nan 8.280 nan 0.000 0.494 104 F N 0.877 120.873 119.950 0.077 0.000 2.629 104 F HA 0.863 5.390 4.527 -0.000 0.000 0.316 104 F C -1.868 174.246 175.800 0.522 0.000 1.081 104 F CA -1.657 56.482 58.000 0.232 0.000 0.954 104 F CB 1.224 40.264 39.000 0.066 0.000 1.337 104 F HN 0.126 nan 8.300 nan 0.000 0.474 105 L N 2.112 123.570 121.223 0.392 0.000 2.360 105 L HA 0.354 4.693 4.340 -0.001 0.000 0.271 105 L C -0.186 176.762 176.870 0.129 0.000 1.057 105 L CA -1.008 53.923 54.840 0.153 0.000 0.803 105 L CB 1.252 43.412 42.059 0.169 0.000 1.207 105 L HN 0.792 nan 8.230 nan 0.000 0.445 106 D N 2.256 122.625 120.400 -0.051 0.000 2.423 106 D HA 0.168 4.808 4.640 -0.001 0.000 0.255 106 D C -2.126 173.964 176.300 -0.350 0.000 1.174 106 D CA -1.777 51.953 54.000 -0.449 0.000 1.008 106 D CB 1.300 42.040 40.800 -0.100 0.000 1.101 106 D HN 0.144 nan 8.370 nan 0.000 0.516 107 P HA -0.069 nan 4.420 nan 0.000 0.219 107 P C 0.378 177.725 177.300 0.078 0.000 1.146 107 P CA 1.128 64.129 63.100 -0.164 0.000 0.808 107 P CB 0.178 31.795 31.700 -0.139 0.000 0.779 108 D N -2.148 118.299 120.400 0.078 0.000 2.339 108 D HA 0.143 4.783 4.640 -0.001 0.000 0.217 108 D C 1.409 177.621 176.300 -0.147 0.000 1.050 108 D CA 0.725 54.762 54.000 0.063 0.000 0.856 108 D CB 0.088 40.887 40.800 -0.002 0.000 0.922 108 D HN 0.150 nan 8.370 nan 0.000 0.518 109 G N 1.176 109.916 108.800 -0.099 0.000 2.159 109 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.227 109 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.227 109 G C 0.224 174.942 174.900 -0.304 0.000 0.986 109 G CA -0.476 44.442 45.100 -0.304 0.000 0.651 109 G HN 0.381 nan 8.290 nan 0.000 0.523 110 H N 1.125 120.151 119.070 -0.073 0.000 3.004 110 H HA 0.171 4.726 4.556 -0.001 0.000 0.316 110 H C 0.757 176.021 175.328 -0.107 0.000 1.014 110 H CA 0.520 56.569 56.048 0.000 0.000 1.454 110 H CB 0.634 30.527 29.762 0.219 0.000 1.472 110 H HN 0.264 nan 8.280 nan 0.000 0.571 111 K N 4.963 125.248 120.400 -0.193 0.000 2.338 111 K HA 0.246 4.565 4.320 -0.001 0.000 0.290 111 K C 0.036 176.563 176.600 -0.122 0.000 1.069 111 K CA -0.118 55.827 56.287 -0.571 0.000 0.941 111 K CB 0.527 32.297 32.500 -1.217 0.000 1.023 111 K HN 0.327 nan 8.250 nan 0.000 0.477 112 L N 1.784 123.033 121.223 0.044 0.000 2.304 112 L HA 0.561 4.901 4.340 -0.001 0.000 0.268 112 L C -0.191 176.844 176.870 0.275 0.000 1.010 112 L CA -0.917 53.998 54.840 0.125 0.000 0.813 112 L CB 1.616 43.430 42.059 -0.409 0.000 1.315 112 L HN 0.619 nan 8.230 nan 0.000 0.445 113 E N 1.019 121.436 120.200 0.362 0.000 2.352 113 E HA 0.456 4.806 4.350 -0.001 0.000 0.280 113 E C -1.979 174.935 176.600 0.525 0.000 0.930 113 E CA -0.655 55.931 56.400 0.311 0.000 0.765 113 E CB 2.255 32.054 29.700 0.165 0.000 1.219 113 E HN 0.499 nan 8.360 nan 0.000 0.434 114 L N 3.614 125.172 121.223 0.557 0.000 2.289 114 L HA 0.497 4.836 4.340 -0.001 0.000 0.285 114 L C -0.479 176.704 176.870 0.522 0.000 1.049 114 L CA -0.784 54.394 54.840 0.563 0.000 0.804 114 L CB 1.049 43.402 42.059 0.491 0.000 1.195 114 L HN 0.572 nan 8.230 nan 0.000 0.428 115 H N 1.790 121.046 119.070 0.310 0.000 2.771 115 H HA 0.545 5.101 4.556 -0.000 0.000 0.361 115 H C -1.363 174.044 175.328 0.130 0.000 1.108 115 H CA -0.469 55.683 56.048 0.174 0.000 1.201 115 H CB 2.040 31.873 29.762 0.117 0.000 1.681 115 H HN 0.214 nan 8.280 nan 0.000 0.534 116 V N 4.298 123.894 119.914 -0.529 0.000 2.394 116 V HA 0.738 4.857 4.120 -0.001 0.000 0.282 116 V C 0.365 176.041 176.094 -0.696 0.000 1.031 116 V CA 0.390 62.423 62.300 -0.446 0.000 0.881 116 V CB 0.887 32.475 31.823 -0.391 0.000 0.982 116 V HN 1.138 nan 8.190 nan 0.000 0.451 117 G N 3.548 112.160 108.800 -0.314 0.000 2.697 117 G HA2 0.099 4.058 3.960 -0.001 0.000 0.684 117 G HA3 0.099 4.058 3.960 -0.001 0.000 0.684 117 G C -0.447 174.475 174.900 0.037 0.000 1.274 117 G CA -0.395 44.610 45.100 -0.158 0.000 0.806 117 G HN 1.176 nan 8.290 nan 0.000 0.644 118 S N 1.187 116.922 115.700 0.060 0.000 2.669 118 S HA 0.601 5.070 4.470 -0.001 0.000 0.270 118 S C 1.631 176.300 174.600 0.114 0.000 1.225 118 S CA 0.089 58.342 58.200 0.089 0.000 0.991 118 S CB 1.689 64.923 63.200 0.056 0.000 0.987 118 S HN 1.918 nan 8.310 nan 0.000 0.552 119 L N 1.490 122.772 121.223 0.100 0.000 2.043 119 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 119 L C 2.563 179.481 176.870 0.079 0.000 1.075 119 L CA 2.552 57.446 54.840 0.091 0.000 0.752 119 L CB -1.515 40.587 42.059 0.072 0.000 0.891 119 L HN 0.933 nan 8.230 nan 0.000 0.432 120 A N -0.496 122.360 122.820 0.061 0.000 1.883 120 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 120 A C 2.473 180.082 177.584 0.041 0.000 1.186 120 A CA 2.122 54.185 52.037 0.044 0.000 0.624 120 A CB -1.279 17.738 19.000 0.029 0.000 0.822 120 A HN 0.624 nan 8.150 nan 0.000 0.444 121 A N -0.450 122.398 122.820 0.046 0.000 1.902 121 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 121 A C 2.175 179.797 177.584 0.062 0.000 1.181 121 A CA 2.149 54.211 52.037 0.041 0.000 0.623 121 A CB -0.448 18.571 19.000 0.031 0.000 0.818 121 A HN 0.462 nan 8.150 nan 0.000 0.443 122 R N 0.276 120.835 120.500 0.098 0.000 2.080 122 R HA -0.045 4.295 4.340 -0.001 0.000 0.236 122 R C 1.892 178.242 176.300 0.084 0.000 1.137 122 R CA 1.874 58.042 56.100 0.114 0.000 0.943 122 R CB -1.042 29.344 30.300 0.143 0.000 0.846 122 R HN 0.502 nan 8.270 nan 0.000 0.431 123 L N -0.164 121.111 121.223 0.087 0.000 2.127 123 L HA -0.131 4.208 4.340 -0.001 0.000 0.211 123 L C 2.410 179.297 176.870 0.029 0.000 1.089 123 L CA 1.379 56.281 54.840 0.102 0.000 0.757 123 L CB -0.604 41.522 42.059 0.112 0.000 0.899 123 L HN 0.359 nan 8.230 nan 0.000 0.434 124 A N -0.202 122.619 122.820 0.001 0.000 1.929 124 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 124 A C 2.556 180.120 177.584 -0.034 0.000 1.176 124 A CA 1.286 53.298 52.037 -0.041 0.000 0.628 124 A CB -0.501 18.482 19.000 -0.029 0.000 0.816 124 A HN 0.365 nan 8.150 nan 0.000 0.444 125 A N -0.505 122.314 122.820 -0.001 0.000 1.865 125 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 125 A C 2.292 179.866 177.584 -0.017 0.000 1.191 125 A CA 1.843 53.883 52.037 0.005 0.000 0.623 125 A CB -1.445 17.578 19.000 0.038 0.000 0.826 125 A HN 0.610 nan 8.150 nan 0.000 0.444 126 C N -0.901 118.383 119.300 -0.027 0.000 2.411 126 C HA -0.076 4.384 4.460 -0.001 0.000 0.279 126 C C 2.815 177.847 174.990 0.071 0.000 1.288 126 C CA 0.922 59.901 59.018 -0.064 0.000 1.764 126 C CB -1.401 26.287 27.740 -0.086 0.000 1.974 126 C HN 0.519 nan 8.230 nan 0.000 0.498 127 R N 0.750 121.223 120.500 -0.045 0.000 2.120 127 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 127 R C 1.995 178.247 176.300 -0.081 0.000 1.123 127 R CA 1.047 57.022 56.100 -0.209 0.000 0.975 127 R CB -0.269 29.792 30.300 -0.397 0.000 0.866 127 R HN 0.621 nan 8.270 nan 0.000 0.446 128 E N 0.377 120.546 120.200 -0.051 0.000 2.112 128 E HA -0.003 4.346 4.350 -0.001 0.000 0.190 128 E C 0.340 176.940 176.600 -0.000 0.000 0.979 128 E CA 0.915 57.299 56.400 -0.027 0.000 0.814 128 E CB 0.264 29.951 29.700 -0.022 0.000 0.762 128 E HN 0.129 nan 8.360 nan 0.000 0.460 129 K N 1.326 121.729 120.400 0.005 0.000 2.752 129 K HA 0.250 4.570 4.320 -0.001 0.000 0.199 129 K C -2.642 173.957 176.600 -0.001 0.000 1.069 129 K CA -1.461 54.839 56.287 0.023 0.000 1.033 129 K CB 2.241 34.766 32.500 0.042 0.000 1.229 129 K HN -0.031 nan 8.250 nan 0.000 0.572 130 P HA 0.047 nan 4.420 nan 0.000 0.274 130 P C -0.499 176.819 177.300 0.030 0.000 1.231 130 P CA -0.074 63.009 63.100 -0.027 0.000 0.790 130 P CB 0.590 32.351 31.700 0.101 0.000 0.951 131 Y N 0.053 120.366 120.300 0.022 0.000 2.357 131 Y HA 0.250 4.799 4.550 -0.001 0.000 0.340 131 Y C 1.574 177.462 175.900 -0.020 0.000 1.260 131 Y CA -1.446 56.650 58.100 -0.007 0.000 1.425 131 Y CB 0.357 38.800 38.460 -0.028 0.000 1.326 131 Y HN 0.394 nan 8.280 nan 0.000 0.580 132 A N 1.410 124.324 122.820 0.158 0.000 2.566 132 A HA 0.309 4.628 4.320 -0.001 0.000 0.245 132 A C 1.322 178.937 177.584 0.052 0.000 1.056 132 A CA 0.728 52.807 52.037 0.070 0.000 0.757 132 A CB -1.212 17.809 19.000 0.034 0.000 0.979 132 A HN 1.379 nan 8.150 nan 0.000 0.508 133 G N 1.359 110.173 108.800 0.022 0.000 2.162 133 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 133 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 133 G C 0.345 175.220 174.900 -0.042 0.000 0.976 133 G CA 0.594 45.691 45.100 -0.005 0.000 0.655 133 G HN 1.279 nan 8.290 nan 0.000 0.533 134 M N 0.976 120.540 119.600 -0.060 0.000 2.290 134 M HA 0.439 4.918 4.480 -0.001 0.000 0.356 134 M C 0.052 176.177 176.300 -0.292 0.000 1.448 134 M CA 0.743 55.907 55.300 -0.226 0.000 0.993 134 M CB 0.647 33.063 32.600 -0.307 0.000 1.934 134 M HN 0.126 nan 8.290 nan 0.000 0.461 135 V N 7.064 126.749 119.914 -0.382 0.000 2.577 135 V HA 0.457 4.576 4.120 -0.001 0.000 0.303 135 V C -0.993 174.850 176.094 -0.418 0.000 1.042 135 V CA -0.624 61.508 62.300 -0.279 0.000 0.872 135 V CB 1.602 33.359 31.823 -0.110 0.000 0.998 135 V HN 0.646 nan 8.190 nan 0.000 0.423 136 F N 3.045 122.991 119.950 -0.006 0.000 2.408 136 F HA 0.678 5.205 4.527 -0.001 0.000 0.344 136 F C 0.955 176.754 175.800 -0.002 0.000 1.112 136 F CA -0.292 57.703 58.000 -0.008 0.000 1.096 136 F CB 1.904 40.894 39.000 -0.016 0.000 1.129 136 F HN 0.586 nan 8.300 nan 0.000 0.486 137 T N 0.000 114.652 114.554 0.163 0.000 3.816 137 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 137 T CA 0.000 62.163 62.100 0.105 0.000 1.349 137 T CB 0.000 68.901 68.868 0.055 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658