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 1rh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 I N 1.141 121.771 120.570 0.100 0.000 2.577 2 I HA 0.764 4.933 4.170 -0.001 0.000 0.305 2 I C -0.450 175.753 176.117 0.144 0.000 0.986 2 I CA -0.784 60.581 61.300 0.107 0.000 1.189 2 I CB 2.134 40.233 38.000 0.164 0.000 1.355 2 I HN 0.778 nan 8.210 nan 0.000 0.476 3 S N 4.656 120.433 115.700 0.128 0.000 2.533 3 S HA 0.588 5.057 4.470 -0.001 0.000 0.271 3 S C -1.056 173.653 174.600 0.182 0.000 1.143 3 S CA -0.566 57.756 58.200 0.203 0.000 0.891 3 S CB 2.067 65.441 63.200 0.289 0.000 1.105 3 S HN 0.199 nan 8.310 nan 0.000 0.468 4 L N 2.507 123.883 121.223 0.255 0.000 2.334 4 L HA 0.632 4.972 4.340 -0.001 0.000 0.275 4 L C -0.311 176.743 176.870 0.307 0.000 1.036 4 L CA -0.393 54.630 54.840 0.306 0.000 0.807 4 L CB 1.045 43.336 42.059 0.387 0.000 1.231 4 L HN 0.651 nan 8.230 nan 0.000 0.438 5 I N 1.921 122.684 120.570 0.323 0.000 2.468 5 I HA 0.720 4.890 4.170 -0.001 0.000 0.285 5 I C -0.966 175.340 176.117 0.315 0.000 1.039 5 I CA -0.138 61.316 61.300 0.257 0.000 1.074 5 I CB 1.407 39.429 38.000 0.038 0.000 1.228 5 I HN 0.764 nan 8.210 nan 0.000 0.436 6 A N 5.458 128.364 122.820 0.143 0.000 2.593 6 A HA 0.945 5.264 4.320 -0.001 0.000 0.290 6 A C -1.591 175.986 177.584 -0.012 0.000 1.126 6 A CA -0.562 51.512 52.037 0.063 0.000 0.695 6 A CB 1.881 20.696 19.000 -0.309 0.000 1.290 6 A HN 0.747 nan 8.150 nan 0.000 0.414 7 A N 0.436 123.267 122.820 0.018 0.000 2.311 7 A HA 0.685 5.005 4.320 -0.001 0.000 0.306 7 A C -1.465 176.056 177.584 -0.105 0.000 1.189 7 A CA -0.251 51.771 52.037 -0.025 0.000 0.791 7 A CB 0.258 19.353 19.000 0.158 0.000 1.172 7 A HN 0.741 nan 8.150 nan 0.000 0.481 8 L N 1.776 122.827 121.223 -0.287 0.000 2.346 8 L HA 0.791 5.130 4.340 -0.001 0.000 0.276 8 L C 0.795 177.472 176.870 -0.322 0.000 1.006 8 L CA 0.054 54.752 54.840 -0.236 0.000 0.817 8 L CB 1.482 43.407 42.059 -0.223 0.000 1.272 8 L HN 0.842 nan 8.230 nan 0.000 0.421 9 A N 2.434 125.079 122.820 -0.291 0.000 2.829 9 A HA 0.714 5.033 4.320 -0.001 0.000 0.248 9 A C -0.375 177.146 177.584 -0.104 0.000 1.654 9 A CA -0.452 51.399 52.037 -0.311 0.000 0.860 9 A CB 0.270 19.113 19.000 -0.261 0.000 1.696 9 A HN 0.359 nan 8.150 nan 0.000 0.576 10 V N 1.231 121.103 119.914 -0.070 0.000 2.488 10 V HA 0.386 4.505 4.120 -0.001 0.000 0.277 10 V C -0.119 176.008 176.094 0.055 0.000 1.046 10 V CA 1.264 63.560 62.300 -0.006 0.000 0.986 10 V CB 0.626 32.440 31.823 -0.015 0.000 0.989 10 V HN 0.943 nan 8.190 nan 0.000 0.475 11 D N 3.787 124.236 120.400 0.082 0.000 3.129 11 D HA -0.142 4.498 4.640 -0.001 0.000 0.212 11 D C 0.930 177.364 176.300 0.223 0.000 1.080 11 D CA 0.734 54.818 54.000 0.140 0.000 0.914 11 D CB -0.697 40.202 40.800 0.164 0.000 1.083 11 D HN 0.831 nan 8.370 nan 0.000 0.439 12 R N -2.472 118.126 120.500 0.164 0.000 3.953 12 R HA -0.211 4.128 4.340 -0.001 0.000 0.340 12 R C -0.058 176.356 176.300 0.190 0.000 1.195 12 R CA 1.031 57.256 56.100 0.209 0.000 0.929 12 R CB -2.276 28.197 30.300 0.289 0.000 1.402 12 R HN 0.245 nan 8.270 nan 0.000 0.540 13 V N 2.666 122.638 119.914 0.097 0.000 2.485 13 V HA -0.013 4.106 4.120 -0.001 0.000 0.287 13 V C 1.912 178.052 176.094 0.077 0.000 1.022 13 V CA 1.034 63.266 62.300 -0.113 0.000 1.067 13 V CB 0.771 32.570 31.823 -0.040 0.000 0.967 13 V HN 0.329 nan 8.190 nan 0.000 0.479 14 I N 2.148 122.753 120.570 0.058 0.000 4.018 14 I HA 0.707 4.877 4.170 -0.001 0.000 0.337 14 I C 0.718 176.906 176.117 0.118 0.000 1.327 14 I CA 0.300 61.738 61.300 0.230 0.000 1.100 14 I CB 0.391 38.553 38.000 0.271 0.000 1.025 14 I HN 0.672 nan 8.210 nan 0.000 0.396 15 G N 1.510 110.299 108.800 -0.017 0.000 2.339 15 G HA2 0.428 4.387 3.960 -0.001 0.000 0.302 15 G HA3 0.428 4.387 3.960 -0.001 0.000 0.302 15 G C -1.879 172.956 174.900 -0.109 0.000 1.425 15 G CA -0.683 44.330 45.100 -0.145 0.000 0.899 15 G HN 0.128 nan 8.290 nan 0.000 0.619 16 M N 1.702 121.227 119.600 -0.125 0.000 2.324 16 M HA 0.569 5.049 4.480 -0.001 0.000 0.288 16 M C 0.215 176.466 176.300 -0.081 0.000 1.097 16 M CA -0.135 55.119 55.300 -0.076 0.000 0.928 16 M CB 1.541 34.108 32.600 -0.054 0.000 1.648 16 M HN 1.342 nan 8.290 nan 0.000 0.460 17 E N 4.031 124.196 120.200 -0.057 0.000 2.210 17 E HA -0.392 3.958 4.350 -0.001 0.000 0.201 17 E C -0.651 175.909 176.600 -0.066 0.000 1.339 17 E CA 1.240 57.608 56.400 -0.054 0.000 0.699 17 E CB -2.399 27.277 29.700 -0.040 0.000 1.126 17 E HN 1.145 nan 8.360 nan 0.000 0.355 18 N N -1.522 117.135 118.700 -0.071 0.000 2.713 18 N HA -0.286 4.453 4.740 -0.001 0.000 0.251 18 N C 0.031 175.484 175.510 -0.095 0.000 1.117 18 N CA 0.993 54.005 53.050 -0.063 0.000 0.770 18 N CB -0.658 37.819 38.487 -0.018 0.000 1.137 18 N HN 0.771 nan 8.380 nan 0.000 0.566 19 A N -0.097 122.643 122.820 -0.134 0.000 2.483 19 A HA 0.844 5.163 4.320 -0.001 0.000 0.286 19 A C -0.527 176.868 177.584 -0.314 0.000 1.207 19 A CA -0.548 51.368 52.037 -0.202 0.000 0.764 19 A CB 1.200 20.092 19.000 -0.180 0.000 1.341 19 A HN 0.137 nan 8.150 nan 0.000 0.428 20 M N 1.130 120.437 119.600 -0.487 0.000 2.227 20 M HA 0.334 4.813 4.480 -0.001 0.000 0.335 20 M C -2.201 173.573 176.300 -0.877 0.000 1.053 20 M CA -1.535 53.187 55.300 -0.964 0.000 0.973 20 M CB 1.965 33.839 32.600 -1.210 0.000 1.623 20 M HN 0.336 nan 8.290 nan 0.000 0.434 21 P HA 0.090 nan 4.420 nan 0.000 0.258 21 P C -1.639 175.723 177.300 0.102 0.000 1.559 21 P CA 0.420 63.397 63.100 -0.205 0.000 0.855 21 P CB -0.699 31.020 31.700 0.032 0.000 1.594 22 W N -2.770 118.533 121.300 0.005 0.000 2.937 22 W HA 0.541 5.200 4.660 -0.001 0.000 0.360 22 W C -1.715 174.809 176.519 0.009 0.000 1.215 22 W CA -0.817 56.552 57.345 0.041 0.000 1.183 22 W CB 0.141 29.629 29.460 0.047 0.000 1.458 22 W HN -0.384 nan 8.180 nan 0.000 0.574 23 N N 1.520 120.435 118.700 0.358 0.000 2.607 23 N HA 0.369 5.109 4.740 -0.001 0.000 0.271 23 N C -1.944 173.678 175.510 0.187 0.000 1.142 23 N CA -0.335 52.828 53.050 0.188 0.000 0.810 23 N CB 0.854 39.389 38.487 0.080 0.000 1.306 23 N HN 0.658 nan 8.380 nan 0.000 0.536 24 L N 4.665 126.006 121.223 0.196 0.000 2.408 24 L HA 0.413 4.752 4.340 -0.001 0.000 0.257 24 L C -1.462 175.399 176.870 -0.015 0.000 1.053 24 L CA -1.676 53.182 54.840 0.029 0.000 0.922 24 L CB 1.820 43.817 42.059 -0.103 0.000 1.261 24 L HN 0.170 nan 8.230 nan 0.000 0.458 25 P HA -0.239 nan 4.420 nan 0.000 0.217 25 P C 1.426 178.728 177.300 0.005 0.000 1.148 25 P CA 1.299 64.403 63.100 0.006 0.000 0.834 25 P CB 0.390 32.095 31.700 0.009 0.000 0.783 26 A N -0.760 122.024 122.820 -0.060 0.000 2.067 26 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 26 A C 2.085 179.690 177.584 0.034 0.000 1.156 26 A CA 1.695 53.699 52.037 -0.055 0.000 0.683 26 A CB -1.200 17.661 19.000 -0.233 0.000 0.808 26 A HN 0.185 nan 8.150 nan 0.000 0.455 27 D N -0.087 120.302 120.400 -0.018 0.000 2.120 27 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 27 D C 1.817 178.297 176.300 0.300 0.000 0.972 27 D CA 0.860 54.966 54.000 0.177 0.000 0.837 27 D CB -0.212 40.638 40.800 0.082 0.000 0.989 27 D HN 0.337 nan 8.370 nan 0.000 0.469 28 L N 0.277 121.601 121.223 0.169 0.000 2.081 28 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 28 L C 2.587 179.616 176.870 0.264 0.000 1.080 28 L CA 1.364 56.311 54.840 0.179 0.000 0.754 28 L CB -0.700 41.405 42.059 0.076 0.000 0.893 28 L HN 0.149 nan 8.230 nan 0.000 0.433 29 A N -0.195 122.742 122.820 0.195 0.000 1.898 29 A HA -0.250 4.070 4.320 -0.001 0.000 0.216 29 A C 2.152 179.832 177.584 0.161 0.000 1.181 29 A CA 1.433 53.563 52.037 0.155 0.000 0.620 29 A CB -0.944 18.137 19.000 0.136 0.000 0.819 29 A HN 0.723 nan 8.150 nan 0.000 0.442 30 W N 0.041 121.333 121.300 -0.014 0.000 2.381 30 W HA -0.207 4.453 4.660 -0.000 0.000 0.301 30 W C 1.791 178.221 176.519 -0.149 0.000 1.205 30 W CA 1.618 58.857 57.345 -0.178 0.000 1.285 30 W CB -0.725 28.458 29.460 -0.463 0.000 1.133 30 W HN 0.380 nan 8.180 nan 0.000 0.521 31 F N 2.830 122.706 119.950 -0.123 0.000 2.065 31 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 31 F C 2.687 178.315 175.800 -0.288 0.000 1.112 31 F CA 3.338 61.198 58.000 -0.233 0.000 1.212 31 F CB -0.921 38.070 39.000 -0.014 0.000 0.975 31 F HN -0.130 nan 8.300 nan 0.000 0.476 32 K N 0.445 120.696 120.400 -0.248 0.000 2.097 32 K HA -0.252 4.068 4.320 -0.001 0.000 0.206 32 K C 2.482 178.842 176.600 -0.400 0.000 1.049 32 K CA 1.530 57.593 56.287 -0.374 0.000 0.933 32 K CB -0.396 32.062 32.500 -0.070 0.000 0.717 32 K HN 0.369 nan 8.250 nan 0.000 0.442 33 R N 0.595 120.893 120.500 -0.337 0.000 2.105 33 R HA -0.092 4.248 4.340 -0.001 0.000 0.239 33 R C 1.650 177.665 176.300 -0.475 0.000 1.135 33 R CA 1.845 57.747 56.100 -0.330 0.000 0.967 33 R CB -0.160 29.990 30.300 -0.250 0.000 0.861 33 R HN 0.319 nan 8.270 nan 0.000 0.442 34 N N -0.552 117.720 118.700 -0.714 0.000 2.457 34 N HA -0.083 4.656 4.740 -0.001 0.000 0.180 34 N C 1.307 176.393 175.510 -0.707 0.000 1.050 34 N CA 1.666 54.225 53.050 -0.818 0.000 0.906 34 N CB 0.339 38.092 38.487 -1.224 0.000 0.968 34 N HN 0.489 nan 8.380 nan 0.000 0.445 35 T N -1.787 112.350 114.554 -0.695 0.000 3.023 35 T HA 0.124 4.474 4.350 -0.001 0.000 0.249 35 T C 0.891 175.359 174.700 -0.387 0.000 1.050 35 T CA -0.388 61.365 62.100 -0.578 0.000 1.088 35 T CB -0.137 68.297 68.868 -0.723 0.000 0.946 35 T HN -0.130 nan 8.240 nan 0.000 0.480 36 L N 3.438 124.459 121.223 -0.337 0.000 2.693 36 L HA 0.050 4.389 4.340 -0.001 0.000 0.292 36 L C -0.008 176.749 176.870 -0.188 0.000 1.243 36 L CA 1.275 55.981 54.840 -0.224 0.000 0.903 36 L CB -0.676 41.272 42.059 -0.186 0.000 1.160 36 L HN 0.400 nan 8.230 nan 0.000 0.496 37 D N 1.914 122.226 120.400 -0.147 0.000 2.981 37 D HA -0.195 4.444 4.640 -0.001 0.000 0.223 37 D C -0.221 176.002 176.300 -0.127 0.000 1.151 37 D CA 1.006 54.933 54.000 -0.121 0.000 0.827 37 D CB -0.831 39.907 40.800 -0.104 0.000 1.101 37 D HN 0.646 nan 8.370 nan 0.000 0.426 38 K N -0.551 119.760 120.400 -0.149 0.000 2.509 38 K HA 0.556 4.875 4.320 -0.001 0.000 0.266 38 K C -2.826 173.692 176.600 -0.137 0.000 0.987 38 K CA -1.674 54.528 56.287 -0.141 0.000 0.868 38 K CB 2.855 35.248 32.500 -0.179 0.000 1.421 38 K HN -0.232 nan 8.250 nan 0.000 0.444 39 P HA 0.095 nan 4.420 nan 0.000 0.286 39 P C -0.836 176.385 177.300 -0.133 0.000 1.269 39 P CA -0.579 62.454 63.100 -0.113 0.000 0.787 39 P CB 0.980 32.624 31.700 -0.093 0.000 0.920 40 V N 2.413 122.250 119.914 -0.128 0.000 2.384 40 V HA 0.532 4.652 4.120 -0.001 0.000 0.287 40 V C -0.263 175.752 176.094 -0.132 0.000 1.020 40 V CA -0.766 61.458 62.300 -0.128 0.000 0.850 40 V CB 0.877 32.642 31.823 -0.097 0.000 0.987 40 V HN 0.287 nan 8.190 nan 0.000 0.436 41 I N 7.617 128.084 120.570 -0.171 0.000 2.331 41 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 41 I C 0.368 176.388 176.117 -0.162 0.000 0.998 41 I CA -0.229 60.956 61.300 -0.191 0.000 1.267 41 I CB 1.464 39.273 38.000 -0.319 0.000 1.386 41 I HN 0.899 nan 8.210 nan 0.000 0.476 42 M N 5.340 124.872 119.600 -0.114 0.000 2.826 42 M HA 0.886 5.366 4.480 -0.001 0.000 0.284 42 M C -0.723 175.555 176.300 -0.037 0.000 1.191 42 M CA -0.574 54.683 55.300 -0.071 0.000 0.745 42 M CB 2.313 34.908 32.600 -0.008 0.000 1.750 42 M HN 0.465 nan 8.290 nan 0.000 0.434 43 G N -0.148 108.660 108.800 0.013 0.000 2.574 43 G HA2 0.391 4.350 3.960 -0.001 0.000 0.299 43 G HA3 0.391 4.350 3.960 -0.001 0.000 0.299 43 G C -0.090 174.851 174.900 0.068 0.000 1.298 43 G CA -0.677 44.448 45.100 0.042 0.000 0.952 43 G HN 0.850 nan 8.290 nan 0.000 0.477 44 R N -0.290 120.220 120.500 0.016 0.000 2.140 44 R HA -0.205 4.134 4.340 -0.001 0.000 0.250 44 R C 1.911 178.201 176.300 -0.016 0.000 1.150 44 R CA 2.417 58.530 56.100 0.021 0.000 0.966 44 R CB -0.583 29.709 30.300 -0.013 0.000 0.869 44 R HN 0.812 nan 8.270 nan 0.000 0.445 45 H N -1.183 117.970 119.070 0.139 0.000 2.333 45 H HA 0.013 4.568 4.556 -0.001 0.000 0.302 45 H C 2.165 177.524 175.328 0.051 0.000 1.075 45 H CA 1.939 58.038 56.048 0.085 0.000 1.348 45 H CB -0.345 29.447 29.762 0.050 0.000 1.393 45 H HN 0.209 nan 8.280 nan 0.000 0.509 46 T N 1.284 115.941 114.554 0.172 0.000 2.652 46 T HA -0.259 4.090 4.350 -0.001 0.000 0.267 46 T C 1.776 176.505 174.700 0.048 0.000 1.039 46 T CA 1.415 63.561 62.100 0.076 0.000 1.153 46 T CB -0.535 68.359 68.868 0.042 0.000 0.863 46 T HN 0.565 nan 8.240 nan 0.000 0.428 47 W N 2.329 123.597 121.300 -0.054 0.000 2.318 47 W HA -0.207 4.453 4.660 0.001 0.000 0.313 47 W C 2.073 178.568 176.519 -0.040 0.000 1.221 47 W CA 1.810 59.106 57.345 -0.081 0.000 1.266 47 W CB -0.330 29.046 29.460 -0.140 0.000 1.150 47 W HN 0.406 nan 8.180 nan 0.000 0.496 48 E N 0.577 120.702 120.200 -0.126 0.000 2.204 48 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 48 E C 2.338 178.763 176.600 -0.291 0.000 0.990 48 E CA 1.955 58.198 56.400 -0.261 0.000 0.821 48 E CB -0.232 29.475 29.700 0.011 0.000 0.750 48 E HN 0.268 nan 8.360 nan 0.000 0.477 49 S N -0.041 115.540 115.700 -0.197 0.000 2.436 49 S HA -0.059 4.411 4.470 -0.001 0.000 0.228 49 S C 1.988 176.435 174.600 -0.254 0.000 1.014 49 S CA 0.488 58.578 58.200 -0.184 0.000 0.950 49 S CB -0.334 62.791 63.200 -0.125 0.000 0.784 49 S HN 0.286 nan 8.310 nan 0.000 0.504 50 I N 1.729 122.101 120.570 -0.331 0.000 2.163 50 I HA 0.066 4.236 4.170 -0.001 0.000 0.240 50 I C 2.437 178.283 176.117 -0.451 0.000 1.081 50 I CA 1.153 62.248 61.300 -0.342 0.000 1.353 50 I CB -1.197 36.638 38.000 -0.275 0.000 1.054 50 I HN 0.563 nan 8.210 nan 0.000 0.407 51 G N 1.657 109.984 108.800 -0.789 0.000 2.179 51 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 51 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 51 G C 0.249 174.804 174.900 -0.575 0.000 0.977 51 G CA 0.560 45.239 45.100 -0.702 0.000 0.641 51 G HN 0.622 nan 8.290 nan 0.000 0.533 52 R N -1.784 118.358 120.500 -0.596 0.000 2.739 52 R HA 0.608 4.947 4.340 -0.001 0.000 0.266 52 R C -3.347 172.963 176.300 0.017 0.000 1.044 52 R CA -1.586 54.416 56.100 -0.163 0.000 0.885 52 R CB -0.149 30.104 30.300 -0.079 0.000 1.260 52 R HN 0.068 nan 8.270 nan 0.000 0.477 53 P HA 0.096 nan 4.420 nan 0.000 0.269 53 P C -0.678 176.684 177.300 0.102 0.000 1.217 53 P CA -0.326 62.910 63.100 0.226 0.000 0.783 53 P CB 0.497 32.289 31.700 0.153 0.000 0.898 54 L N 3.163 124.440 121.223 0.090 0.000 2.265 54 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 54 L C -2.086 174.792 176.870 0.014 0.000 1.033 54 L CA -2.255 52.615 54.840 0.050 0.000 0.814 54 L CB 1.291 43.386 42.059 0.060 0.000 1.203 54 L HN 0.181 nan 8.230 nan 0.000 0.423 55 P HA 0.031 nan 4.420 nan 0.000 0.269 55 P C 0.881 178.159 177.300 -0.036 0.000 1.217 55 P CA 0.391 63.483 63.100 -0.012 0.000 0.783 55 P CB 0.712 32.406 31.700 -0.010 0.000 0.898 56 G N 0.689 109.465 108.800 -0.042 0.000 2.205 56 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.269 56 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.269 56 G C 0.228 175.081 174.900 -0.078 0.000 0.977 56 G CA 0.457 45.521 45.100 -0.060 0.000 0.652 56 G HN 0.620 nan 8.290 nan 0.000 0.539 57 R N -1.003 119.453 120.500 -0.073 0.000 2.698 57 R HA 0.476 4.815 4.340 -0.001 0.000 0.275 57 R C -0.179 176.076 176.300 -0.074 0.000 1.001 57 R CA -0.925 55.122 56.100 -0.089 0.000 0.896 57 R CB 1.276 31.510 30.300 -0.111 0.000 1.218 57 R HN 0.101 nan 8.270 nan 0.000 0.462 58 K N 2.259 122.610 120.400 -0.083 0.000 2.166 58 K HA 0.068 4.387 4.320 -0.001 0.000 0.273 58 K C -0.776 175.762 176.600 -0.102 0.000 1.095 58 K CA 0.155 56.392 56.287 -0.084 0.000 0.985 58 K CB -0.082 32.369 32.500 -0.080 0.000 1.172 58 K HN 0.494 nan 8.250 nan 0.000 0.401 59 N N 5.734 124.369 118.700 -0.109 0.000 2.400 59 N HA 0.048 4.787 4.740 -0.001 0.000 0.267 59 N C -0.560 174.801 175.510 -0.250 0.000 1.208 59 N CA -0.031 52.931 53.050 -0.148 0.000 0.951 59 N CB 0.488 38.906 38.487 -0.114 0.000 1.227 59 N HN 0.362 nan 8.380 nan 0.000 0.488 60 I N 3.924 124.364 120.570 -0.218 0.000 2.315 60 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 60 I C -0.220 175.721 176.117 -0.292 0.000 1.006 60 I CA -0.761 60.395 61.300 -0.240 0.000 1.265 60 I CB 0.803 38.716 38.000 -0.146 0.000 1.387 60 I HN 0.249 nan 8.210 nan 0.000 0.475 61 I N 7.003 127.316 120.570 -0.428 0.000 2.648 61 I HA 0.409 4.578 4.170 -0.001 0.000 0.304 61 I C -0.333 175.709 176.117 -0.126 0.000 1.009 61 I CA -1.357 59.693 61.300 -0.416 0.000 1.114 61 I CB 1.436 38.865 38.000 -0.952 0.000 1.293 61 I HN 0.278 nan 8.210 nan 0.000 0.449 62 L N 3.231 124.439 121.223 -0.026 0.000 2.298 62 L HA 0.572 4.911 4.340 -0.001 0.000 0.284 62 L C -0.162 176.772 176.870 0.107 0.000 1.013 62 L CA 0.098 54.978 54.840 0.066 0.000 0.824 62 L CB 0.781 42.889 42.059 0.081 0.000 1.221 62 L HN 0.768 nan 8.230 nan 0.000 0.418 63 S N 0.701 116.486 115.700 0.142 0.000 2.536 63 S HA 0.392 4.861 4.470 -0.001 0.000 0.271 63 S C 0.824 175.466 174.600 0.070 0.000 1.134 63 S CA 0.053 58.327 58.200 0.122 0.000 0.897 63 S CB 1.648 64.956 63.200 0.181 0.000 1.094 63 S HN 0.674 nan 8.310 nan 0.000 0.473 64 S N 3.203 118.925 115.700 0.037 0.000 2.395 64 S HA 0.062 4.532 4.470 -0.001 0.000 0.225 64 S C 0.820 175.414 174.600 -0.010 0.000 1.027 64 S CA 0.244 58.454 58.200 0.017 0.000 0.965 64 S CB -0.411 62.799 63.200 0.017 0.000 0.812 64 S HN 0.760 nan 8.310 nan 0.000 0.482 65 Q N 1.836 121.618 119.800 -0.030 0.000 2.272 65 Q HA 0.358 4.697 4.340 -0.001 0.000 0.192 65 Q C -2.510 173.395 176.000 -0.159 0.000 1.059 65 Q CA -2.155 53.599 55.803 -0.082 0.000 1.084 65 Q CB -0.338 28.349 28.738 -0.085 0.000 1.139 65 Q HN 0.264 nan 8.270 nan 0.000 0.593 66 P HA 0.033 nan 4.420 nan 0.000 0.276 66 P C -0.405 176.447 177.300 -0.747 0.000 1.243 66 P CA 0.039 62.920 63.100 -0.364 0.000 0.768 66 P CB 0.281 31.821 31.700 -0.267 0.000 0.856 67 G N 2.469 110.618 108.800 -1.085 0.000 2.287 67 G HA2 0.196 4.156 3.960 -0.001 0.000 0.235 67 G HA3 0.196 4.156 3.960 -0.001 0.000 0.235 67 G C 0.623 174.727 174.900 -1.328 0.000 1.258 67 G CA -0.010 43.664 45.100 -2.376 0.000 0.884 67 G HN 0.599 nan 8.290 nan 0.000 0.518 68 T N -1.538 112.342 114.554 -1.123 0.000 3.442 68 T HA 0.349 4.698 4.350 -0.001 0.000 0.295 68 T C -0.338 174.453 174.700 0.152 0.000 1.007 68 T CA -0.324 61.626 62.100 -0.250 0.000 0.962 68 T CB 0.422 69.180 68.868 -0.182 0.000 1.187 68 T HN 0.531 nan 8.240 nan 0.000 0.490 69 D N 0.357 120.934 120.400 0.295 0.000 2.804 69 D HA 0.102 4.741 4.640 -0.001 0.000 0.209 69 D C -0.665 175.809 176.300 0.290 0.000 1.314 69 D CA -0.286 53.901 54.000 0.312 0.000 0.894 69 D CB 1.912 42.949 40.800 0.395 0.000 1.615 69 D HN -0.018 nan 8.370 nan 0.000 0.571 70 D N 2.324 122.821 120.400 0.161 0.000 2.347 70 D HA -0.023 4.617 4.640 -0.001 0.000 0.215 70 D C 1.596 177.950 176.300 0.090 0.000 0.976 70 D CA 0.346 54.420 54.000 0.123 0.000 0.884 70 D CB 0.625 41.465 40.800 0.067 0.000 0.915 70 D HN 0.404 nan 8.370 nan 0.000 0.526 71 R N 0.653 121.202 120.500 0.080 0.000 2.115 71 R HA -0.033 4.306 4.340 -0.001 0.000 0.230 71 R C 1.172 177.451 176.300 -0.036 0.000 1.111 71 R CA 0.571 56.693 56.100 0.037 0.000 0.976 71 R CB -0.029 30.313 30.300 0.070 0.000 0.870 71 R HN 0.095 nan 8.270 nan 0.000 0.445 72 V N -1.753 118.085 119.914 -0.127 0.000 2.581 72 V HA 0.365 4.484 4.120 -0.001 0.000 0.303 72 V C -0.028 175.843 176.094 -0.372 0.000 1.041 72 V CA -0.985 61.103 62.300 -0.353 0.000 0.907 72 V CB 1.999 33.350 31.823 -0.786 0.000 0.994 72 V HN -0.127 nan 8.190 nan 0.000 0.442 73 T N 4.991 119.360 114.554 -0.309 0.000 2.769 73 T HA 0.297 4.646 4.350 -0.001 0.000 0.293 73 T C -0.559 173.980 174.700 -0.268 0.000 0.931 73 T CA 0.486 62.484 62.100 -0.170 0.000 1.139 73 T CB -0.239 68.549 68.868 -0.134 0.000 0.881 73 T HN 0.703 nan 8.240 nan 0.000 0.532 74 W N 3.128 124.336 121.300 -0.153 0.000 2.436 74 W HA 0.631 5.289 4.660 -0.002 0.000 0.347 74 W C -0.001 176.462 176.519 -0.092 0.000 1.136 74 W CA -0.764 56.491 57.345 -0.150 0.000 1.286 74 W CB 0.672 30.036 29.460 -0.161 0.000 1.253 74 W HN 0.505 nan 8.180 nan 0.000 0.617 75 V N -1.086 118.932 119.914 0.174 0.000 3.159 75 V HA 0.563 4.683 4.120 -0.001 0.000 0.308 75 V C -0.287 175.864 176.094 0.095 0.000 1.190 75 V CA -1.508 60.852 62.300 0.101 0.000 1.037 75 V CB 2.436 34.296 31.823 0.061 0.000 1.060 75 V HN 0.703 nan 8.190 nan 0.000 0.437 76 K N 1.151 121.589 120.400 0.063 0.000 2.402 76 K HA 0.436 4.755 4.320 -0.001 0.000 0.204 76 K C 0.261 176.885 176.600 0.039 0.000 1.056 76 K CA 0.701 57.016 56.287 0.047 0.000 1.069 76 K CB 1.024 33.541 32.500 0.027 0.000 0.888 76 K HN 0.978 nan 8.250 nan 0.000 0.546 77 S N -1.408 114.320 115.700 0.046 0.000 2.537 77 S HA 0.200 4.669 4.470 -0.001 0.000 0.271 77 S C 0.896 175.528 174.600 0.052 0.000 1.148 77 S CA -0.865 57.355 58.200 0.034 0.000 0.868 77 S CB 1.614 64.826 63.200 0.020 0.000 1.115 77 S HN -0.191 nan 8.310 nan 0.000 0.461 78 V N 2.035 121.960 119.914 0.018 0.000 2.231 78 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 78 V C 2.307 178.443 176.094 0.070 0.000 1.054 78 V CA 2.526 64.832 62.300 0.010 0.000 1.015 78 V CB -0.822 30.846 31.823 -0.258 0.000 0.638 78 V HN 0.971 nan 8.190 nan 0.000 0.444 79 D N -0.751 119.660 120.400 0.020 0.000 2.158 79 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 79 D C 2.183 178.514 176.300 0.051 0.000 0.995 79 D CA 1.417 55.438 54.000 0.035 0.000 0.846 79 D CB -0.083 40.725 40.800 0.013 0.000 0.941 79 D HN 0.585 nan 8.370 nan 0.000 0.456 80 E N 0.552 120.781 120.200 0.049 0.000 2.012 80 E HA -0.175 4.174 4.350 -0.001 0.000 0.197 80 E C 2.193 178.826 176.600 0.056 0.000 1.007 80 E CA 0.943 57.370 56.400 0.045 0.000 0.816 80 E CB -0.085 29.640 29.700 0.042 0.000 0.762 80 E HN 0.150 nan 8.360 nan 0.000 0.451 81 A N 1.591 124.461 122.820 0.083 0.000 1.896 81 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 81 A C 2.176 179.812 177.584 0.087 0.000 1.206 81 A CA 1.865 53.957 52.037 0.091 0.000 0.647 81 A CB -0.986 18.133 19.000 0.198 0.000 0.828 81 A HN 0.269 nan 8.150 nan 0.000 0.455 82 I N -0.623 120.031 120.570 0.139 0.000 2.361 82 I HA -0.259 3.911 4.170 -0.001 0.000 0.251 82 I C 2.860 179.015 176.117 0.063 0.000 1.133 82 I CA 0.965 62.339 61.300 0.123 0.000 1.413 82 I CB -0.558 37.538 38.000 0.161 0.000 1.073 82 I HN 0.405 nan 8.210 nan 0.000 0.424 83 A N 1.220 124.071 122.820 0.050 0.000 1.840 83 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 83 A C 2.606 180.199 177.584 0.016 0.000 1.198 83 A CA 1.435 53.490 52.037 0.029 0.000 0.608 83 A CB -0.940 18.076 19.000 0.026 0.000 0.839 83 A HN 0.375 nan 8.150 nan 0.000 0.443 84 A N -0.900 121.927 122.820 0.013 0.000 2.159 84 A HA -0.257 4.063 4.320 -0.001 0.000 0.222 84 A C 2.173 179.747 177.584 -0.016 0.000 1.163 84 A CA 1.982 54.017 52.037 -0.004 0.000 0.664 84 A CB -1.326 17.668 19.000 -0.010 0.000 0.803 84 A HN 0.644 nan 8.150 nan 0.000 0.470 85 C N -2.428 116.865 119.300 -0.012 0.000 2.543 85 C HA 0.483 4.942 4.460 -0.001 0.000 0.281 85 C C 1.912 176.890 174.990 -0.020 0.000 1.276 85 C CA 0.642 59.646 59.018 -0.024 0.000 1.700 85 C CB -1.319 26.407 27.740 -0.024 0.000 2.093 85 C HN 1.292 nan 8.230 nan 0.000 0.488 86 G N -0.149 108.646 108.800 -0.008 0.000 2.428 86 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.202 86 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.202 86 G C -1.160 173.736 174.900 -0.006 0.000 1.247 86 G CA 0.006 45.101 45.100 -0.008 0.000 1.020 86 G HN 0.297 nan 8.290 nan 0.000 0.529 87 D N 1.010 121.405 120.400 -0.008 0.000 2.801 87 D HA 0.421 5.060 4.640 -0.001 0.000 0.232 87 D C 0.792 177.085 176.300 -0.012 0.000 1.128 87 D CA 0.778 54.774 54.000 -0.007 0.000 1.003 87 D CB 0.122 40.919 40.800 -0.004 0.000 1.110 87 D HN 0.900 nan 8.370 nan 0.000 0.477 88 V N -0.733 119.173 119.914 -0.013 0.000 2.581 88 V HA 0.549 4.668 4.120 -0.001 0.000 0.303 88 V C -1.585 174.502 176.094 -0.012 0.000 1.041 88 V CA -1.523 60.765 62.300 -0.020 0.000 0.907 88 V CB 1.752 33.556 31.823 -0.032 0.000 0.994 88 V HN -0.026 nan 8.190 nan 0.000 0.442 89 P HA 0.077 nan 4.420 nan 0.000 0.226 89 P C 0.139 177.438 177.300 -0.002 0.000 1.153 89 P CA 0.981 64.077 63.100 -0.007 0.000 0.777 89 P CB 0.314 32.007 31.700 -0.012 0.000 0.794 90 E N -0.452 119.740 120.200 -0.014 0.000 2.397 90 E HA 0.388 4.738 4.350 -0.001 0.000 0.293 90 E C -1.598 174.979 176.600 -0.039 0.000 0.930 90 E CA -0.615 55.778 56.400 -0.011 0.000 0.793 90 E CB 1.134 30.830 29.700 -0.007 0.000 1.259 90 E HN -0.198 nan 8.360 nan 0.000 0.406 91 I N 4.188 124.740 120.570 -0.030 0.000 2.377 91 I HA 0.333 4.502 4.170 -0.001 0.000 0.293 91 I C -0.187 175.877 176.117 -0.089 0.000 0.987 91 I CA -0.526 60.734 61.300 -0.067 0.000 1.185 91 I CB 1.463 39.431 38.000 -0.052 0.000 1.341 91 I HN 0.468 nan 8.210 nan 0.000 0.455 92 M N 6.458 125.977 119.600 -0.135 0.000 2.129 92 M HA 0.367 4.847 4.480 -0.001 0.000 0.348 92 M C -0.758 175.446 176.300 -0.161 0.000 1.116 92 M CA -0.650 54.561 55.300 -0.148 0.000 1.022 92 M CB 1.270 33.740 32.600 -0.217 0.000 1.599 92 M HN 0.132 nan 8.290 nan 0.000 0.449 93 V N 5.943 125.779 119.914 -0.130 0.000 2.364 93 V HA 0.236 4.356 4.120 -0.001 0.000 0.272 93 V C 1.128 177.214 176.094 -0.013 0.000 1.036 93 V CA -0.313 61.875 62.300 -0.187 0.000 0.880 93 V CB 0.827 32.498 31.823 -0.253 0.000 0.991 93 V HN 0.879 nan 8.190 nan 0.000 0.460 94 I N 2.261 122.799 120.570 -0.054 0.000 3.875 94 I HA 0.734 4.903 4.170 -0.001 0.000 0.329 94 I C 0.794 176.840 176.117 -0.119 0.000 1.295 94 I CA 0.457 61.789 61.300 0.053 0.000 1.129 94 I CB -0.128 37.983 38.000 0.185 0.000 1.008 94 I HN 0.738 nan 8.210 nan 0.000 0.413 95 G N 0.148 108.617 108.800 -0.552 0.000 2.434 95 G HA2 0.164 4.124 3.960 -0.001 0.000 0.671 95 G HA3 0.164 4.124 3.960 -0.001 0.000 0.671 95 G C -0.134 174.558 174.900 -0.347 0.000 1.280 95 G CA -0.605 43.992 45.100 -0.839 0.000 0.975 95 G HN 0.549 nan 8.290 nan 0.000 0.510 96 G N -0.850 107.844 108.800 -0.176 0.000 2.975 96 G HA2 0.626 4.585 3.960 -0.001 0.000 0.159 96 G HA3 0.626 4.585 3.960 -0.001 0.000 0.159 96 G C 1.691 176.566 174.900 -0.042 0.000 1.525 96 G CA 1.181 46.216 45.100 -0.108 0.000 1.075 96 G HN 1.933 nan 8.290 nan 0.000 0.574 97 G N -0.231 108.674 108.800 0.174 0.000 2.777 97 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 97 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 97 G C 1.784 176.801 174.900 0.194 0.000 1.295 97 G CA 1.565 46.816 45.100 0.250 0.000 0.800 97 G HN 0.596 nan 8.290 nan 0.000 0.637 98 R N -0.244 120.337 120.500 0.135 0.000 2.140 98 R HA -0.146 4.194 4.340 -0.001 0.000 0.250 98 R C 2.656 179.032 176.300 0.127 0.000 1.150 98 R CA 2.070 58.241 56.100 0.119 0.000 0.966 98 R CB -0.469 29.898 30.300 0.113 0.000 0.869 98 R HN 0.308 nan 8.270 nan 0.000 0.445 99 V N -0.181 119.801 119.914 0.114 0.000 2.427 99 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 99 V C 1.925 178.174 176.094 0.259 0.000 1.051 99 V CA 1.570 63.968 62.300 0.162 0.000 1.048 99 V CB -0.763 31.092 31.823 0.053 0.000 0.666 99 V HN 0.291 nan 8.190 nan 0.000 0.456 100 Y N 0.854 121.259 120.300 0.175 0.000 2.145 100 Y HA -0.202 4.348 4.550 -0.001 0.000 0.286 100 Y C 2.617 178.547 175.900 0.051 0.000 1.145 100 Y CA 1.504 59.672 58.100 0.114 0.000 1.148 100 Y CB -0.704 37.760 38.460 0.006 0.000 0.981 100 Y HN 0.289 nan 8.280 nan 0.000 0.507 101 E N -0.007 120.308 120.200 0.191 0.000 2.108 101 E HA -0.320 4.030 4.350 -0.001 0.000 0.203 101 E C 2.050 178.699 176.600 0.081 0.000 1.022 101 E CA 2.280 58.731 56.400 0.085 0.000 0.823 101 E CB -0.090 29.659 29.700 0.080 0.000 0.744 101 E HN 0.587 nan 8.360 nan 0.000 0.456 102 Q N -1.463 118.390 119.800 0.088 0.000 2.172 102 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 102 Q C 1.532 177.472 176.000 -0.101 0.000 0.964 102 Q CA 0.881 56.664 55.803 -0.032 0.000 0.855 102 Q CB 0.117 28.786 28.738 -0.115 0.000 0.918 102 Q HN 0.320 nan 8.270 nan 0.000 0.444 103 F N -0.367 119.639 119.950 0.093 0.000 2.731 103 F HA 0.040 4.566 4.527 -0.002 0.000 0.298 103 F C 1.610 177.493 175.800 0.137 0.000 1.106 103 F CA -0.291 57.773 58.000 0.107 0.000 1.329 103 F CB 0.207 39.277 39.000 0.116 0.000 1.100 103 F HN 0.027 nan 8.300 nan 0.000 0.592 104 L N 2.596 124.002 121.223 0.306 0.000 1.997 104 L HA -0.142 4.198 4.340 -0.001 0.000 0.216 104 L C -0.691 176.340 176.870 0.268 0.000 1.074 104 L CA 2.490 57.488 54.840 0.264 0.000 0.763 104 L CB -2.053 40.097 42.059 0.152 0.000 0.890 104 L HN -0.089 nan 8.230 nan 0.000 0.434 105 P HA -0.198 nan 4.420 nan 0.000 0.217 105 P C 1.174 178.560 177.300 0.145 0.000 1.148 105 P CA 1.857 65.045 63.100 0.147 0.000 0.828 105 P CB -0.159 31.591 31.700 0.083 0.000 0.783 106 K N -1.055 119.450 120.400 0.174 0.000 2.361 106 K HA 0.229 4.548 4.320 -0.001 0.000 0.196 106 K C 1.199 177.925 176.600 0.209 0.000 1.039 106 K CA -0.023 56.368 56.287 0.174 0.000 1.001 106 K CB -0.093 32.534 32.500 0.211 0.000 0.795 106 K HN 0.060 nan 8.250 nan 0.000 0.495 107 A N 1.489 124.476 122.820 0.277 0.000 2.448 107 A HA -0.027 4.292 4.320 -0.001 0.000 0.239 107 A C 0.544 178.315 177.584 0.312 0.000 1.080 107 A CA 0.362 52.588 52.037 0.315 0.000 0.779 107 A CB 0.402 19.633 19.000 0.385 0.000 1.026 107 A HN 0.299 nan 8.150 nan 0.000 0.499 108 Q N -1.030 118.969 119.800 0.332 0.000 1.988 108 Q HA 0.209 4.549 4.340 -0.001 0.000 0.199 108 Q C -0.703 175.530 176.000 0.387 0.000 0.767 108 Q CA 0.097 56.048 55.803 0.247 0.000 0.966 108 Q CB 0.410 29.221 28.738 0.122 0.000 1.219 108 Q HN 0.765 nan 8.270 nan 0.000 0.432 109 K N 0.331 121.017 120.400 0.477 0.000 2.598 109 K HA 0.477 4.796 4.320 -0.001 0.000 0.271 109 K C -2.076 174.564 176.600 0.068 0.000 0.947 109 K CA -0.454 55.994 56.287 0.269 0.000 0.854 109 K CB 1.218 33.790 32.500 0.119 0.000 1.401 109 K HN 0.005 nan 8.250 nan 0.000 0.415 110 L N 2.915 124.012 121.223 -0.210 0.000 2.422 110 L HA 0.538 4.877 4.340 -0.001 0.000 0.264 110 L C -1.381 175.306 176.870 -0.305 0.000 0.984 110 L CA -1.066 53.629 54.840 -0.242 0.000 0.819 110 L CB 1.849 43.594 42.059 -0.524 0.000 1.330 110 L HN 0.607 nan 8.230 nan 0.000 0.410 111 Y N 3.091 123.379 120.300 -0.019 0.000 2.388 111 Y HA 0.620 5.169 4.550 -0.001 0.000 0.328 111 Y C -0.288 175.683 175.900 0.119 0.000 0.963 111 Y CA -0.435 57.753 58.100 0.146 0.000 1.240 111 Y CB 1.424 39.948 38.460 0.107 0.000 1.118 111 Y HN 0.334 nan 8.280 nan 0.000 0.484 112 L N 2.425 123.760 121.223 0.186 0.000 2.330 112 L HA 0.738 5.077 4.340 -0.001 0.000 0.271 112 L C -0.090 176.770 176.870 -0.016 0.000 1.013 112 L CA -0.740 54.049 54.840 -0.085 0.000 0.816 112 L CB 2.105 43.892 42.059 -0.453 0.000 1.287 112 L HN 0.386 nan 8.230 nan 0.000 0.435 113 T N 0.547 115.016 114.554 -0.142 0.000 2.912 113 T HA 0.327 4.676 4.350 -0.001 0.000 0.326 113 T C -0.619 173.894 174.700 -0.312 0.000 1.080 113 T CA -0.514 61.541 62.100 -0.074 0.000 1.000 113 T CB -0.085 68.828 68.868 0.077 0.000 1.008 113 T HN 0.311 nan 8.240 nan 0.000 0.473 114 H N 3.524 122.520 119.070 -0.122 0.000 2.723 114 H HA 0.279 4.834 4.556 -0.001 0.000 0.294 114 H C -0.107 175.092 175.328 -0.214 0.000 1.079 114 H CA -0.585 55.367 56.048 -0.159 0.000 1.411 114 H CB 0.709 30.409 29.762 -0.104 0.000 1.439 114 H HN 0.316 nan 8.280 nan 0.000 0.474 115 I N 3.339 123.775 120.570 -0.224 0.000 2.385 115 I HA 0.021 4.190 4.170 -0.001 0.000 0.294 115 I C 0.558 176.524 176.117 -0.253 0.000 0.988 115 I CA -1.222 59.881 61.300 -0.328 0.000 1.265 115 I CB 0.948 38.509 38.000 -0.731 0.000 1.388 115 I HN 0.385 nan 8.210 nan 0.000 0.480 116 D N 6.284 126.576 120.400 -0.180 0.000 2.563 116 D HA 0.547 5.186 4.640 -0.001 0.000 0.222 116 D C -0.217 175.970 176.300 -0.189 0.000 1.145 116 D CA 0.193 54.122 54.000 -0.119 0.000 1.001 116 D CB 0.472 41.262 40.800 -0.016 0.000 1.049 116 D HN 0.589 nan 8.370 nan 0.000 0.515 117 A N 1.465 124.106 122.820 -0.298 0.000 2.488 117 A HA 0.375 4.694 4.320 -0.001 0.000 0.295 117 A C -0.409 177.081 177.584 -0.156 0.000 1.045 117 A CA -0.765 51.069 52.037 -0.339 0.000 0.703 117 A CB 1.591 20.023 19.000 -0.945 0.000 1.271 117 A HN 0.131 nan 8.150 nan 0.000 0.400 118 E N 1.516 121.687 120.200 -0.047 0.000 2.014 118 E HA 0.449 4.799 4.350 -0.001 0.000 0.275 118 E C -0.700 175.921 176.600 0.035 0.000 0.997 118 E CA -0.226 56.175 56.400 0.002 0.000 0.804 118 E CB 1.071 30.784 29.700 0.022 0.000 1.090 118 E HN 0.671 nan 8.360 nan 0.000 0.401 119 V N 0.628 120.575 119.914 0.054 0.000 2.841 119 V HA 0.415 4.534 4.120 -0.001 0.000 0.310 119 V C -0.188 175.963 176.094 0.094 0.000 1.090 119 V CA -1.262 61.090 62.300 0.087 0.000 0.930 119 V CB 1.864 33.763 31.823 0.126 0.000 1.014 119 V HN 0.570 nan 8.190 nan 0.000 0.425 120 E N 1.783 122.034 120.200 0.084 0.000 2.392 120 E HA 0.570 4.920 4.350 -0.001 0.000 0.264 120 E C 0.098 176.742 176.600 0.074 0.000 1.024 120 E CA 0.476 56.928 56.400 0.088 0.000 0.903 120 E CB 0.949 30.691 29.700 0.070 0.000 0.963 120 E HN 1.305 nan 8.360 nan 0.000 0.432 121 G N 2.593 111.443 108.800 0.084 0.000 2.698 121 G HA2 0.214 4.174 3.960 -0.001 0.000 0.293 121 G HA3 0.214 4.174 3.960 -0.001 0.000 0.293 121 G C -0.799 174.153 174.900 0.087 0.000 1.437 121 G CA -0.321 44.787 45.100 0.013 0.000 0.852 121 G HN 0.664 nan 8.290 nan 0.000 0.499 122 D N -1.354 119.073 120.400 0.044 0.000 2.349 122 D HA 0.187 4.827 4.640 -0.001 0.000 0.214 122 D C 0.622 177.003 176.300 0.134 0.000 1.063 122 D CA 0.144 54.212 54.000 0.114 0.000 0.847 122 D CB 0.651 41.483 40.800 0.054 0.000 0.933 122 D HN 0.301 nan 8.370 nan 0.000 0.513 123 T N -0.163 114.386 114.554 -0.007 0.000 2.928 123 T HA 0.337 4.687 4.350 -0.001 0.000 0.296 123 T C -0.843 173.780 174.700 -0.128 0.000 1.000 123 T CA -0.759 61.382 62.100 0.068 0.000 0.989 123 T CB 1.671 70.575 68.868 0.060 0.000 1.005 123 T HN 0.098 nan 8.240 nan 0.000 0.442 124 H N 0.835 119.995 119.070 0.150 0.000 2.754 124 H HA 0.536 5.091 4.556 -0.001 0.000 0.352 124 H C -1.003 174.471 175.328 0.243 0.000 1.213 124 H CA -0.746 55.415 56.048 0.187 0.000 1.244 124 H CB 1.826 31.671 29.762 0.138 0.000 1.843 124 H HN 0.475 nan 8.280 nan 0.000 0.587 125 F N 2.305 122.361 119.950 0.177 0.000 2.379 125 F HA 0.268 4.794 4.527 -0.001 0.000 0.332 125 F C -1.977 173.909 175.800 0.142 0.000 1.096 125 F CA -2.370 55.690 58.000 0.100 0.000 1.105 125 F CB 0.770 39.783 39.000 0.021 0.000 1.189 125 F HN 0.235 nan 8.300 nan 0.000 0.515 126 P HA -0.083 nan 4.420 nan 0.000 0.262 126 P C -0.789 176.476 177.300 -0.058 0.000 1.182 126 P CA 0.220 63.122 63.100 -0.330 0.000 0.761 126 P CB 0.306 31.723 31.700 -0.472 0.000 0.795 127 D N 3.716 124.147 120.400 0.052 0.000 2.349 127 D HA -0.028 4.612 4.640 -0.001 0.000 0.266 127 D C -0.106 176.288 176.300 0.157 0.000 1.293 127 D CA -0.026 54.030 54.000 0.094 0.000 0.926 127 D CB -0.011 40.815 40.800 0.044 0.000 1.090 127 D HN 0.233 nan 8.370 nan 0.000 0.502 128 Y N 1.425 121.820 120.300 0.158 0.000 2.340 128 Y HA 0.520 5.069 4.550 -0.001 0.000 0.327 128 Y C 0.087 176.128 175.900 0.234 0.000 1.321 128 Y CA -1.451 56.780 58.100 0.217 0.000 1.433 128 Y CB 0.419 38.974 38.460 0.159 0.000 1.373 128 Y HN 0.251 nan 8.280 nan 0.000 0.538 129 E N 1.805 122.248 120.200 0.405 0.000 2.220 129 E HA 0.338 4.687 4.350 -0.001 0.000 0.256 129 E C -2.238 174.584 176.600 0.370 0.000 0.881 129 E CA -2.580 53.959 56.400 0.231 0.000 0.766 129 E CB 1.521 31.328 29.700 0.179 0.000 1.187 129 E HN 0.423 nan 8.360 nan 0.000 0.419 130 P HA -0.292 nan 4.420 nan 0.000 0.222 130 P C 0.428 177.880 177.300 0.253 0.000 1.159 130 P CA 1.455 64.712 63.100 0.262 0.000 0.920 130 P CB 0.220 31.993 31.700 0.122 0.000 0.793 131 D N -0.779 119.716 120.400 0.159 0.000 2.170 131 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 131 D C 1.536 177.877 176.300 0.067 0.000 1.004 131 D CA 1.426 55.485 54.000 0.098 0.000 0.860 131 D CB -0.898 39.937 40.800 0.059 0.000 0.931 131 D HN 0.283 nan 8.370 nan 0.000 0.448 132 D N -0.824 119.607 120.400 0.050 0.000 2.144 132 D HA -0.077 4.562 4.640 -0.001 0.000 0.200 132 D C 0.499 176.605 176.300 -0.324 0.000 0.978 132 D CA 0.542 54.431 54.000 -0.186 0.000 0.833 132 D CB -0.186 40.436 40.800 -0.296 0.000 0.961 132 D HN 0.326 nan 8.370 nan 0.000 0.470 133 W N 1.177 122.552 121.300 0.126 0.000 2.449 133 W HA 0.338 4.997 4.660 -0.001 0.000 0.331 133 W C 0.611 177.190 176.519 0.100 0.000 1.119 133 W CA -0.808 56.609 57.345 0.120 0.000 1.240 133 W CB 1.170 30.742 29.460 0.188 0.000 1.251 133 W HN -0.301 nan 8.180 nan 0.000 0.576 134 E N 2.077 122.499 120.200 0.370 0.000 2.141 134 E HA 0.159 4.509 4.350 -0.001 0.000 0.259 134 E C -0.657 176.082 176.600 0.231 0.000 0.883 134 E CA -0.392 56.147 56.400 0.231 0.000 0.744 134 E CB 1.268 31.051 29.700 0.140 0.000 1.150 134 E HN 0.289 nan 8.360 nan 0.000 0.420 135 S N 3.409 119.228 115.700 0.198 0.000 2.571 135 S HA 0.003 4.472 4.470 -0.001 0.000 0.297 135 S C 0.807 175.497 174.600 0.150 0.000 1.234 135 S CA -0.091 58.208 58.200 0.165 0.000 1.120 135 S CB 0.095 63.372 63.200 0.130 0.000 0.923 135 S HN 0.502 nan 8.310 nan 0.000 0.504 136 V N 3.978 123.996 119.914 0.173 0.000 3.319 136 V HA 0.625 4.744 4.120 -0.001 0.000 0.317 136 V C -0.316 175.948 176.094 0.284 0.000 1.411 136 V CA -0.396 62.012 62.300 0.180 0.000 1.112 136 V CB -1.044 30.867 31.823 0.148 0.000 1.031 136 V HN 0.740 nan 8.190 nan 0.000 0.448 137 F N -0.687 119.308 119.950 0.075 0.000 2.680 137 F HA 0.704 5.230 4.527 -0.000 0.000 0.315 137 F C -1.209 174.656 175.800 0.109 0.000 1.099 137 F CA -0.181 57.875 58.000 0.093 0.000 1.033 137 F CB 1.090 40.157 39.000 0.113 0.000 1.285 137 F HN -0.115 nan 8.300 nan 0.000 0.457 138 S N 3.632 118.782 115.700 -0.916 0.000 2.564 138 S HA 0.666 5.135 4.470 -0.001 0.000 0.274 138 S C -1.840 172.257 174.600 -0.837 0.000 1.124 138 S CA -0.648 57.164 58.200 -0.647 0.000 0.869 138 S CB 2.266 65.301 63.200 -0.274 0.000 1.105 138 S HN 0.730 nan 8.310 nan 0.000 0.472 139 E N 1.702 121.636 120.200 -0.444 0.000 2.428 139 E HA 0.271 4.620 4.350 -0.001 0.000 0.307 139 E C -1.883 174.555 176.600 -0.269 0.000 0.902 139 E CA -0.326 55.906 56.400 -0.281 0.000 0.799 139 E CB 0.955 30.637 29.700 -0.031 0.000 1.351 139 E HN 0.465 nan 8.360 nan 0.000 0.392 140 F N 4.283 123.930 119.950 -0.505 0.000 2.377 140 F HA 0.518 5.044 4.527 -0.001 0.000 0.328 140 F C -0.553 174.665 175.800 -0.970 0.000 1.094 140 F CA 0.075 57.726 58.000 -0.582 0.000 1.093 140 F CB 0.855 39.621 39.000 -0.389 0.000 1.214 140 F HN 0.436 nan 8.300 nan 0.000 0.518 141 H N 3.116 121.154 119.070 -1.720 0.000 3.087 141 H HA 0.139 4.694 4.556 -0.001 0.000 0.348 141 H C -1.393 172.950 175.328 -1.641 0.000 1.092 141 H CA -0.929 54.301 56.048 -1.364 0.000 1.285 141 H CB 1.724 30.706 29.762 -1.300 0.000 1.875 141 H HN 0.548 nan 8.280 nan 0.000 0.512 142 D N 1.096 121.115 120.400 -0.635 0.000 2.329 142 D HA 0.359 4.999 4.640 -0.001 0.000 0.246 142 D C 0.333 176.492 176.300 -0.235 0.000 1.111 142 D CA -0.232 53.579 54.000 -0.315 0.000 0.941 142 D CB 1.684 42.476 40.800 -0.014 0.000 1.169 142 D HN 0.650 nan 8.370 nan 0.000 0.441 143 A N 1.976 124.727 122.820 -0.115 0.000 2.475 143 A HA 0.289 4.608 4.320 -0.001 0.000 0.239 143 A C 0.112 177.693 177.584 -0.005 0.000 1.087 143 A CA 0.161 52.184 52.037 -0.024 0.000 0.779 143 A CB 0.311 19.304 19.000 -0.012 0.000 1.036 143 A HN 0.712 nan 8.150 nan 0.000 0.506 144 D N -2.135 118.277 120.400 0.020 0.000 2.921 144 D HA 0.509 5.148 4.640 -0.001 0.000 0.329 144 D C 0.679 176.985 176.300 0.011 0.000 1.293 144 D CA 0.093 54.103 54.000 0.018 0.000 0.964 144 D CB 0.461 41.278 40.800 0.029 0.000 1.435 144 D HN 0.581 nan 8.370 nan 0.000 0.548 145 A N -0.618 122.210 122.820 0.012 0.000 1.948 145 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 145 A C 1.887 179.474 177.584 0.006 0.000 1.177 145 A CA 2.423 54.464 52.037 0.006 0.000 0.636 145 A CB -0.870 18.136 19.000 0.009 0.000 0.815 145 A HN 0.580 nan 8.150 nan 0.000 0.449 146 Q N -0.845 118.964 119.800 0.015 0.000 2.349 146 Q HA 0.136 4.475 4.340 -0.001 0.000 0.209 146 Q C -0.179 175.834 176.000 0.022 0.000 0.920 146 Q CA 0.375 56.188 55.803 0.016 0.000 0.901 146 Q CB 0.239 28.989 28.738 0.019 0.000 1.021 146 Q HN 0.580 nan 8.270 nan 0.000 0.519 147 N N 1.260 119.984 118.700 0.040 0.000 2.621 147 N HA 0.067 4.807 4.740 -0.001 0.000 0.237 147 N C -0.030 175.509 175.510 0.049 0.000 0.997 147 N CA 0.022 53.108 53.050 0.060 0.000 0.918 147 N CB 1.585 40.142 38.487 0.117 0.000 1.122 147 N HN 0.093 nan 8.380 nan 0.000 0.510 148 S N 1.387 117.080 115.700 -0.013 0.000 2.528 148 S HA -0.108 4.362 4.470 -0.001 0.000 0.244 148 S C 0.267 174.715 174.600 -0.253 0.000 0.982 148 S CA 0.944 59.062 58.200 -0.137 0.000 0.953 148 S CB -0.126 62.958 63.200 -0.194 0.000 0.754 148 S HN 0.568 nan 8.310 nan 0.000 0.529 149 H N 0.285 119.382 119.070 0.044 0.000 2.865 149 H HA 0.574 5.130 4.556 -0.001 0.000 0.372 149 H C -0.227 175.120 175.328 0.031 0.000 1.173 149 H CA -0.401 55.659 56.048 0.021 0.000 1.147 149 H CB 1.973 31.728 29.762 -0.013 0.000 1.805 149 H HN 0.276 nan 8.280 nan 0.000 0.553 150 S N 0.922 116.673 115.700 0.085 0.000 2.632 150 S HA 0.542 5.011 4.470 -0.001 0.000 0.271 150 S C -0.991 173.473 174.600 -0.226 0.000 1.260 150 S CA -0.639 57.431 58.200 -0.217 0.000 1.010 150 S CB 0.590 63.634 63.200 -0.260 0.000 0.965 150 S HN 0.639 nan 8.310 nan 0.000 0.534 151 Y N -2.683 117.301 120.300 -0.527 0.000 2.656 151 Y HA 0.753 5.302 4.550 -0.001 0.000 0.334 151 Y C -0.928 174.588 175.900 -0.640 0.000 1.179 151 Y CA -1.657 56.145 58.100 -0.498 0.000 1.050 151 Y CB 0.691 38.840 38.460 -0.517 0.000 1.308 151 Y HN 0.916 nan 8.280 nan 0.000 0.456 152 C N 2.668 121.792 119.300 -0.293 0.000 2.551 152 C HA 0.778 5.237 4.460 -0.001 0.000 0.332 152 C C -1.303 173.587 174.990 -0.165 0.000 1.139 152 C CA -0.778 58.065 59.018 -0.291 0.000 1.328 152 C CB -0.416 27.306 27.740 -0.030 0.000 1.903 152 C HN 0.642 nan 8.230 nan 0.000 0.459 153 F N 3.581 123.473 119.950 -0.097 0.000 2.375 153 F HA 0.660 5.187 4.527 -0.001 0.000 0.333 153 F C 0.589 176.386 175.800 -0.006 0.000 1.104 153 F CA -0.017 57.846 58.000 -0.229 0.000 1.149 153 F CB 0.760 39.437 39.000 -0.538 0.000 1.190 153 F HN 0.612 nan 8.300 nan 0.000 0.533 154 E N 2.214 122.646 120.200 0.388 0.000 2.363 154 E HA 0.517 4.867 4.350 -0.001 0.000 0.281 154 E C -1.818 175.026 176.600 0.407 0.000 0.953 154 E CA -0.514 56.117 56.400 0.385 0.000 0.778 154 E CB 2.297 32.173 29.700 0.294 0.000 1.220 154 E HN 0.544 nan 8.360 nan 0.000 0.431 155 I N 4.126 124.957 120.570 0.437 0.000 2.466 155 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 155 I C -1.273 174.903 176.117 0.099 0.000 1.026 155 I CA -0.921 60.476 61.300 0.162 0.000 1.078 155 I CB 1.301 39.327 38.000 0.044 0.000 1.249 155 I HN 0.290 nan 8.210 nan 0.000 0.429 156 L N 5.996 127.210 121.223 -0.014 0.000 2.406 156 L HA 0.502 4.841 4.340 -0.001 0.000 0.272 156 L C -0.304 176.741 176.870 0.292 0.000 0.980 156 L CA -0.509 54.395 54.840 0.106 0.000 0.831 156 L CB 1.446 43.521 42.059 0.026 0.000 1.253 156 L HN 0.456 nan 8.230 nan 0.000 0.406 157 E N 1.926 122.354 120.200 0.380 0.000 2.266 157 E HA 0.371 4.720 4.350 -0.001 0.000 0.277 157 E C -0.508 176.321 176.600 0.381 0.000 1.018 157 E CA -0.902 55.729 56.400 0.384 0.000 0.840 157 E CB 1.907 31.707 29.700 0.165 0.000 1.082 157 E HN 0.377 nan 8.360 nan 0.000 0.395 158 R N 3.315 123.759 120.500 -0.093 0.000 2.242 158 R HA 0.080 4.419 4.340 -0.001 0.000 0.334 158 R C 0.396 176.470 176.300 -0.378 0.000 1.071 158 R CA -0.123 55.414 56.100 -0.938 0.000 0.922 158 R CB 0.400 29.956 30.300 -1.239 0.000 1.023 158 R HN 0.456 nan 8.270 nan 0.000 0.458 159 R N 0.000 120.322 120.500 -0.296 0.000 2.786 159 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 159 R CA 0.000 56.017 56.100 -0.137 0.000 0.921 159 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535