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 1a6p_1_A DATA FIRST_RESID 4 DATA SEQUENCE GTVWGALGHG INLNIPNFQM TDDIDEVRWE RGSTLVAEFK RKXXPFLKSG DATA SEQUENCE AFEILANGDL KIKNLTRDDS GTYNVTVYST NGTRILDKAL DLRILE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 4 G C 0.000 174.903 174.900 0.004 0.000 0.946 4 G CA 0.000 45.111 45.100 0.018 0.000 0.502 5 T N 0.398 114.958 114.554 0.010 0.000 2.797 5 T HA 0.638 4.984 4.350 -0.007 0.000 0.279 5 T C -0.292 174.396 174.700 -0.021 0.000 0.991 5 T CA -0.432 61.645 62.100 -0.038 0.000 0.979 5 T CB 1.708 70.564 68.868 -0.020 0.000 0.943 5 T HN 0.577 nan 8.240 nan 0.000 0.444 6 V N 3.026 122.878 119.914 -0.104 0.000 2.540 6 V HA 0.487 4.603 4.120 -0.007 0.000 0.302 6 V C -1.085 174.915 176.094 -0.156 0.000 1.035 6 V CA -1.125 61.151 62.300 -0.041 0.000 0.873 6 V CB 1.756 33.571 31.823 -0.014 0.000 0.992 6 V HN 0.878 nan 8.190 nan 0.000 0.428 7 W N 2.418 123.716 121.300 -0.003 0.000 2.478 7 W HA 0.730 5.393 4.660 0.005 0.000 0.318 7 W C 0.594 177.099 176.519 -0.023 0.000 1.062 7 W CA -0.069 57.269 57.345 -0.011 0.000 1.210 7 W CB 2.029 31.480 29.460 -0.015 0.000 1.325 7 W HN 0.792 nan 8.180 nan 0.000 0.496 8 G N 0.642 109.571 108.800 0.215 0.000 2.788 8 G HA2 0.867 4.822 3.960 -0.007 0.000 0.293 8 G HA3 0.867 4.822 3.960 -0.007 0.000 0.293 8 G C -1.732 173.278 174.900 0.182 0.000 1.305 8 G CA -0.933 44.246 45.100 0.131 0.000 1.005 8 G HN 0.668 nan 8.290 nan 0.000 0.496 9 A N -0.447 122.454 122.820 0.136 0.000 2.486 9 A HA 0.682 4.998 4.320 -0.007 0.000 0.300 9 A C -0.313 177.402 177.584 0.219 0.000 1.048 9 A CA -0.639 51.505 52.037 0.179 0.000 0.696 9 A CB 1.085 20.164 19.000 0.131 0.000 1.278 9 A HN 0.719 nan 8.150 nan 0.000 0.405 10 L N 1.572 122.893 121.223 0.164 0.000 2.543 10 L HA 0.248 4.584 4.340 -0.007 0.000 0.285 10 L C 1.672 178.587 176.870 0.074 0.000 1.236 10 L CA 1.787 56.689 54.840 0.103 0.000 0.871 10 L CB 0.223 42.322 42.059 0.067 0.000 1.121 10 L HN 1.492 nan 8.230 nan 0.000 0.501 11 G N 1.301 110.108 108.800 0.011 0.000 2.284 11 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.261 11 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.261 11 G C 0.199 175.021 174.900 -0.132 0.000 0.997 11 G CA 0.288 45.341 45.100 -0.079 0.000 0.621 11 G HN 0.725 nan 8.290 nan 0.000 0.534 12 H N 0.151 119.226 119.070 0.008 0.000 2.500 12 H HA 0.583 5.135 4.556 -0.008 0.000 0.351 12 H C 1.013 176.339 175.328 -0.003 0.000 1.281 12 H CA 0.479 56.530 56.048 0.006 0.000 1.368 12 H CB 1.284 31.055 29.762 0.015 0.000 1.616 12 H HN 0.453 nan 8.280 nan 0.000 0.591 13 G N -0.340 108.552 108.800 0.152 0.000 2.552 13 G HA2 0.593 4.549 3.960 -0.007 0.000 0.324 13 G HA3 0.593 4.549 3.960 -0.007 0.000 0.324 13 G C -1.247 173.679 174.900 0.044 0.000 1.217 13 G CA -0.509 44.627 45.100 0.060 0.000 0.989 13 G HN 0.578 nan 8.290 nan 0.000 0.490 14 I N -0.530 120.039 120.570 -0.002 0.000 2.908 14 I HA 0.324 4.490 4.170 -0.007 0.000 0.300 14 I C -1.787 174.295 176.117 -0.058 0.000 1.385 14 I CA -1.068 60.220 61.300 -0.019 0.000 1.004 14 I CB 2.528 40.519 38.000 -0.015 0.000 1.309 14 I HN 0.369 nan 8.210 nan 0.000 0.449 15 N N 6.439 125.108 118.700 -0.051 0.000 2.446 15 N HA 0.499 5.235 4.740 -0.007 0.000 0.265 15 N C -1.265 174.204 175.510 -0.069 0.000 0.975 15 N CA -0.329 52.675 53.050 -0.076 0.000 0.928 15 N CB 1.886 40.351 38.487 -0.036 0.000 1.160 15 N HN 0.395 nan 8.380 nan 0.000 0.495 16 L N 2.474 123.604 121.223 -0.154 0.000 2.283 16 L HA 0.336 4.671 4.340 -0.007 0.000 0.287 16 L C -0.072 176.843 176.870 0.075 0.000 1.073 16 L CA -0.478 54.311 54.840 -0.085 0.000 0.822 16 L CB 0.082 41.973 42.059 -0.279 0.000 1.186 16 L HN 0.380 nan 8.230 nan 0.000 0.436 17 N N 3.955 122.745 118.700 0.150 0.000 2.455 17 N HA 0.382 5.118 4.740 -0.007 0.000 0.280 17 N C -0.389 175.272 175.510 0.251 0.000 1.055 17 N CA -0.532 52.636 53.050 0.197 0.000 0.961 17 N CB 1.414 39.978 38.487 0.128 0.000 1.121 17 N HN 0.439 nan 8.380 nan 0.000 0.476 18 I N 2.933 123.659 120.570 0.261 0.000 2.581 18 I HA 0.074 4.240 4.170 -0.007 0.000 0.285 18 I C -1.822 174.368 176.117 0.122 0.000 1.129 18 I CA -1.459 59.906 61.300 0.109 0.000 1.397 18 I CB -0.011 37.951 38.000 -0.064 0.000 1.399 18 I HN 0.288 nan 8.210 nan 0.000 0.537 19 P HA -0.001 nan 4.420 nan 0.000 0.263 19 P C -0.556 176.810 177.300 0.110 0.000 1.195 19 P CA 0.090 63.237 63.100 0.077 0.000 0.762 19 P CB 0.079 31.801 31.700 0.036 0.000 0.799 20 N N 1.392 120.162 118.700 0.116 0.000 2.652 20 N HA -0.232 4.504 4.740 -0.007 0.000 0.281 20 N C -0.816 174.816 175.510 0.204 0.000 1.084 20 N CA 0.732 53.853 53.050 0.118 0.000 0.775 20 N CB -1.198 37.336 38.487 0.078 0.000 0.923 20 N HN 0.365 nan 8.380 nan 0.000 0.558 21 F N 0.623 120.582 119.950 0.015 0.000 2.641 21 F HA 0.549 5.075 4.527 -0.002 0.000 0.308 21 F C -1.234 174.578 175.800 0.019 0.000 1.105 21 F CA -0.843 57.165 58.000 0.014 0.000 0.964 21 F CB 1.861 40.868 39.000 0.011 0.000 1.294 21 F HN 0.067 nan 8.300 nan 0.000 0.442 22 Q N 4.999 124.222 119.800 -0.961 0.000 2.292 22 Q HA 0.497 4.832 4.340 -0.007 0.000 0.270 22 Q C -1.296 174.095 176.000 -1.015 0.000 1.024 22 Q CA -0.825 54.552 55.803 -0.709 0.000 0.768 22 Q CB 1.792 30.325 28.738 -0.342 0.000 1.250 22 Q HN 0.777 nan 8.270 nan 0.000 0.447 23 M N 2.961 122.198 119.600 -0.605 0.000 2.246 23 M HA 0.330 4.806 4.480 -0.007 0.000 0.350 23 M C -0.997 175.205 176.300 -0.163 0.000 1.406 23 M CA 1.047 56.181 55.300 -0.276 0.000 1.089 23 M CB 0.368 32.960 32.600 -0.013 0.000 1.782 23 M HN 0.724 nan 8.290 nan 0.000 0.457 24 T N 2.678 117.181 114.554 -0.084 0.000 2.742 24 T HA 0.357 4.703 4.350 -0.007 0.000 0.282 24 T C -0.109 174.614 174.700 0.038 0.000 1.025 24 T CA -0.688 61.392 62.100 -0.034 0.000 1.020 24 T CB 1.196 70.034 68.868 -0.051 0.000 1.317 24 T HN 0.569 nan 8.240 nan 0.000 0.538 25 D N 0.142 120.565 120.400 0.037 0.000 2.355 25 D HA 0.064 4.700 4.640 -0.007 0.000 0.218 25 D C 0.588 176.931 176.300 0.071 0.000 1.004 25 D CA 0.355 54.393 54.000 0.063 0.000 0.880 25 D CB 0.118 40.945 40.800 0.044 0.000 0.911 25 D HN 0.464 nan 8.370 nan 0.000 0.528 26 D N 0.125 120.562 120.400 0.061 0.000 2.538 26 D HA 0.124 4.760 4.640 -0.007 0.000 0.234 26 D C -0.633 175.723 176.300 0.092 0.000 1.191 26 D CA 0.038 54.075 54.000 0.061 0.000 0.828 26 D CB -0.041 40.784 40.800 0.042 0.000 0.981 26 D HN 0.100 nan 8.370 nan 0.000 0.490 27 I N 0.245 120.894 120.570 0.133 0.000 2.410 27 I HA 0.195 4.361 4.170 -0.007 0.000 0.286 27 I C 0.442 176.661 176.117 0.170 0.000 1.009 27 I CA -0.548 60.863 61.300 0.184 0.000 1.111 27 I CB 1.977 40.151 38.000 0.290 0.000 1.262 27 I HN -0.160 nan 8.210 nan 0.000 0.443 28 D N 4.373 124.819 120.400 0.077 0.000 2.240 28 D HA 0.018 4.654 4.640 -0.007 0.000 0.206 28 D C 0.439 176.642 176.300 -0.162 0.000 0.963 28 D CA 1.000 54.980 54.000 -0.033 0.000 0.863 28 D CB 0.699 41.475 40.800 -0.040 0.000 0.973 28 D HN 0.592 nan 8.370 nan 0.000 0.501 29 E N -0.583 119.593 120.200 -0.040 0.000 2.352 29 E HA 0.441 4.787 4.350 -0.007 0.000 0.280 29 E C -1.864 174.786 176.600 0.083 0.000 0.930 29 E CA -0.802 55.563 56.400 -0.058 0.000 0.765 29 E CB 2.055 31.705 29.700 -0.083 0.000 1.219 29 E HN -0.180 nan 8.360 nan 0.000 0.434 30 V N 3.903 123.926 119.914 0.182 0.000 2.483 30 V HA 0.549 4.665 4.120 -0.007 0.000 0.297 30 V C -0.394 175.741 176.094 0.069 0.000 1.027 30 V CA -0.718 61.642 62.300 0.100 0.000 0.855 30 V CB 1.671 33.622 31.823 0.213 0.000 0.995 30 V HN 0.611 nan 8.190 nan 0.000 0.424 31 R N 3.289 123.732 120.500 -0.095 0.000 2.561 31 R HA 0.525 4.861 4.340 -0.007 0.000 0.297 31 R C -2.157 174.042 176.300 -0.168 0.000 0.969 31 R CA -0.553 55.520 56.100 -0.045 0.000 0.879 31 R CB 1.694 31.966 30.300 -0.047 0.000 1.178 31 R HN 0.667 nan 8.270 nan 0.000 0.445 32 W N 2.926 124.220 121.300 -0.011 0.000 2.532 32 W HA 0.403 5.053 4.660 -0.018 0.000 0.321 32 W C -0.349 176.158 176.519 -0.020 0.000 1.037 32 W CA -0.373 56.959 57.345 -0.020 0.000 1.220 32 W CB 1.928 31.378 29.460 -0.016 0.000 1.361 32 W HN 0.425 nan 8.180 nan 0.000 0.468 33 E N 1.739 122.057 120.200 0.197 0.000 2.343 33 E HA 0.493 4.839 4.350 -0.007 0.000 0.270 33 E C -1.011 175.655 176.600 0.110 0.000 0.895 33 E CA -1.477 54.990 56.400 0.112 0.000 0.767 33 E CB 2.785 32.510 29.700 0.041 0.000 1.248 33 E HN 0.273 nan 8.360 nan 0.000 0.440 34 R N 1.640 122.182 120.500 0.069 0.000 2.472 34 R HA 0.407 4.743 4.340 -0.007 0.000 0.294 34 R C 0.302 176.615 176.300 0.023 0.000 1.243 34 R CA 0.540 56.669 56.100 0.048 0.000 1.023 34 R CB 0.362 30.684 30.300 0.038 0.000 1.157 34 R HN 0.812 nan 8.270 nan 0.000 0.530 35 G N 1.896 110.705 108.800 0.015 0.000 2.561 35 G HA2 -0.435 3.521 3.960 -0.007 0.000 0.289 35 G HA3 -0.435 3.521 3.960 -0.007 0.000 0.289 35 G C 0.638 175.539 174.900 0.003 0.000 1.169 35 G CA 0.552 45.655 45.100 0.004 0.000 0.980 35 G HN 0.757 nan 8.290 nan 0.000 0.550 36 S N -0.647 115.053 115.700 -0.000 0.000 2.527 36 S HA 0.296 4.762 4.470 -0.007 0.000 0.222 36 S C 1.045 175.645 174.600 0.000 0.000 0.985 36 S CA 1.604 59.802 58.200 -0.003 0.000 0.921 36 S CB -0.012 63.185 63.200 -0.006 0.000 0.772 36 S HN 1.008 nan 8.310 nan 0.000 0.529 37 T N 3.609 118.166 114.554 0.006 0.000 2.832 37 T HA 0.428 4.774 4.350 -0.007 0.000 0.296 37 T C -0.551 174.162 174.700 0.021 0.000 0.968 37 T CA -0.425 61.680 62.100 0.009 0.000 1.107 37 T CB 1.019 69.892 68.868 0.008 0.000 0.916 37 T HN 0.261 nan 8.240 nan 0.000 0.517 38 L N 6.088 127.322 121.223 0.018 0.000 2.283 38 L HA 0.323 4.659 4.340 -0.007 0.000 0.287 38 L C 0.805 177.700 176.870 0.041 0.000 1.073 38 L CA 0.264 55.123 54.840 0.033 0.000 0.822 38 L CB 0.417 42.485 42.059 0.016 0.000 1.186 38 L HN 0.530 nan 8.230 nan 0.000 0.436 39 V N 4.527 124.486 119.914 0.074 0.000 2.426 39 V HA 0.416 4.532 4.120 -0.007 0.000 0.242 39 V C 0.862 176.990 176.094 0.057 0.000 1.036 39 V CA 0.997 63.331 62.300 0.057 0.000 1.044 39 V CB -0.484 31.374 31.823 0.060 0.000 0.688 39 V HN 0.894 nan 8.190 nan 0.000 0.462 40 A N -0.314 122.580 122.820 0.123 0.000 2.566 40 A HA 0.737 5.053 4.320 -0.007 0.000 0.297 40 A C -1.003 176.698 177.584 0.195 0.000 1.059 40 A CA -0.416 51.697 52.037 0.127 0.000 0.691 40 A CB 1.853 20.904 19.000 0.086 0.000 1.282 40 A HN 0.230 nan 8.150 nan 0.000 0.401 41 E N 0.959 121.255 120.200 0.161 0.000 2.321 41 E HA 0.584 4.930 4.350 -0.007 0.000 0.278 41 E C -2.090 174.634 176.600 0.207 0.000 0.902 41 E CA -0.501 55.998 56.400 0.166 0.000 0.758 41 E CB 1.586 31.336 29.700 0.084 0.000 1.213 41 E HN 0.820 nan 8.360 nan 0.000 0.426 42 F N 4.243 124.235 119.950 0.070 0.000 2.482 42 F HA 0.614 5.135 4.527 -0.009 0.000 0.331 42 F C -1.394 174.437 175.800 0.051 0.000 1.115 42 F CA -0.583 57.453 58.000 0.061 0.000 0.955 42 F CB 1.389 40.435 39.000 0.078 0.000 1.136 42 F HN 0.320 nan 8.300 nan 0.000 0.452 43 K N 7.029 126.989 120.400 -0.733 0.000 2.652 43 K HA 0.268 4.584 4.320 -0.007 0.000 0.249 43 K C 0.219 176.449 176.600 -0.617 0.000 0.986 43 K CA -0.620 55.272 56.287 -0.658 0.000 0.867 43 K CB 1.361 33.716 32.500 -0.241 0.000 1.201 43 K HN 0.947 nan 8.250 nan 0.000 0.450 44 R N 1.869 121.949 120.500 -0.701 0.000 2.062 44 R HA 0.030 4.366 4.340 -0.007 0.000 0.229 44 R C 0.395 176.625 176.300 -0.116 0.000 1.128 44 R CA 0.619 56.550 56.100 -0.281 0.000 0.960 44 R CB -0.219 30.020 30.300 -0.102 0.000 0.855 44 R HN 0.255 nan 8.270 nan 0.000 0.432 49 F N 1.907 121.841 119.950 -0.027 0.000 2.399 49 F HA 0.653 5.176 4.527 -0.006 0.000 0.342 49 F C -1.094 174.695 175.800 -0.019 0.000 1.106 49 F CA -0.058 57.926 58.000 -0.027 0.000 1.196 49 F CB 0.563 39.543 39.000 -0.034 0.000 1.163 49 F HN 0.117 nan 8.300 nan 0.000 0.547 50 L N 6.710 127.421 121.223 -0.854 0.000 2.516 50 L HA 0.253 4.589 4.340 -0.007 0.000 0.267 50 L C 0.674 177.110 176.870 -0.723 0.000 0.957 50 L CA -0.694 53.851 54.840 -0.493 0.000 0.860 50 L CB 1.708 43.647 42.059 -0.199 0.000 1.265 50 L HN 0.791 nan 8.230 nan 0.000 0.403 51 K N 1.662 121.823 120.400 -0.398 0.000 2.032 51 K HA -0.066 4.250 4.320 -0.007 0.000 0.209 51 K C 0.419 176.983 176.600 -0.060 0.000 1.048 51 K CA 1.673 57.850 56.287 -0.184 0.000 0.927 51 K CB 0.312 32.786 32.500 -0.043 0.000 0.712 51 K HN 0.764 nan 8.250 nan 0.000 0.441 52 S N -3.808 111.953 115.700 0.103 0.000 2.672 52 S HA 0.375 4.841 4.470 -0.007 0.000 0.271 52 S C 0.735 175.401 174.600 0.112 0.000 1.171 52 S CA -0.530 57.732 58.200 0.102 0.000 0.817 52 S CB 0.958 64.243 63.200 0.143 0.000 1.150 52 S HN 0.107 nan 8.310 nan 0.000 0.478 53 G N -0.082 108.739 108.800 0.034 0.000 2.679 53 G HA2 0.297 4.253 3.960 -0.007 0.000 0.212 53 G HA3 0.297 4.253 3.960 -0.007 0.000 0.212 53 G C 1.156 176.033 174.900 -0.037 0.000 1.137 53 G CA 0.565 45.666 45.100 0.002 0.000 0.787 53 G HN 1.249 nan 8.290 nan 0.000 0.534 54 A N -0.415 122.349 122.820 -0.094 0.000 2.168 54 A HA 0.495 4.811 4.320 -0.007 0.000 0.215 54 A C 0.331 177.602 177.584 -0.523 0.000 1.152 54 A CA 0.242 52.072 52.037 -0.343 0.000 0.716 54 A CB -0.139 18.553 19.000 -0.514 0.000 0.794 54 A HN 0.227 nan 8.150 nan 0.000 0.465 55 F N -0.943 118.998 119.950 -0.015 0.000 2.611 55 F HA 0.576 5.100 4.527 -0.006 0.000 0.324 55 F C 0.012 175.798 175.800 -0.023 0.000 1.061 55 F CA -0.893 57.100 58.000 -0.012 0.000 0.954 55 F CB 1.658 40.662 39.000 0.008 0.000 1.301 55 F HN 0.268 nan 8.300 nan 0.000 0.482 56 E N 0.681 121.004 120.200 0.204 0.000 2.381 56 E HA 0.426 4.772 4.350 -0.007 0.000 0.286 56 E C -1.946 174.706 176.600 0.088 0.000 0.960 56 E CA -0.807 55.654 56.400 0.101 0.000 0.793 56 E CB 2.401 32.131 29.700 0.051 0.000 1.225 56 E HN 0.654 nan 8.360 nan 0.000 0.420 57 I N 4.320 124.928 120.570 0.063 0.000 2.315 57 I HA 0.283 4.449 4.170 -0.007 0.000 0.291 57 I C -0.431 175.709 176.117 0.038 0.000 1.006 57 I CA -0.757 60.575 61.300 0.053 0.000 1.265 57 I CB 0.487 38.519 38.000 0.054 0.000 1.387 57 I HN 0.547 nan 8.210 nan 0.000 0.475 58 L N 6.984 128.226 121.223 0.032 0.000 2.475 58 L HA 0.273 4.609 4.340 -0.007 0.000 0.250 58 L C 1.770 178.654 176.870 0.023 0.000 1.224 58 L CA -0.076 54.778 54.840 0.024 0.000 0.821 58 L CB 0.395 42.464 42.059 0.017 0.000 1.141 58 L HN 0.740 nan 8.230 nan 0.000 0.494 59 A N 1.455 124.287 122.820 0.020 0.000 1.883 59 A HA -0.223 4.093 4.320 -0.007 0.000 0.217 59 A C 1.721 179.317 177.584 0.020 0.000 1.186 59 A CA 2.104 54.153 52.037 0.020 0.000 0.624 59 A CB -0.921 18.089 19.000 0.017 0.000 0.822 59 A HN 0.958 nan 8.150 nan 0.000 0.444 60 N N -0.857 117.853 118.700 0.017 0.000 2.571 60 N HA 0.191 4.927 4.740 -0.007 0.000 0.189 60 N C 1.051 176.571 175.510 0.017 0.000 1.154 60 N CA 1.490 54.549 53.050 0.015 0.000 0.907 60 N CB -0.541 37.952 38.487 0.010 0.000 0.977 60 N HN 1.011 nan 8.380 nan 0.000 0.449 61 G N -0.872 107.941 108.800 0.022 0.000 2.176 61 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.232 61 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.232 61 G C -0.665 174.249 174.900 0.023 0.000 0.986 61 G CA 0.078 45.194 45.100 0.025 0.000 0.643 61 G HN 0.439 nan 8.290 nan 0.000 0.522 62 D N 0.025 120.435 120.400 0.017 0.000 2.372 62 D HA 0.444 5.080 4.640 -0.007 0.000 0.243 62 D C 0.430 176.741 176.300 0.019 0.000 1.121 62 D CA -0.116 53.891 54.000 0.011 0.000 0.898 62 D CB 1.577 42.379 40.800 0.004 0.000 1.202 62 D HN 0.254 nan 8.370 nan 0.000 0.428 63 L N 1.793 123.023 121.223 0.012 0.000 2.275 63 L HA 0.270 4.606 4.340 -0.007 0.000 0.288 63 L C -0.129 176.759 176.870 0.030 0.000 1.046 63 L CA -0.249 54.611 54.840 0.033 0.000 0.805 63 L CB 0.728 42.800 42.059 0.023 0.000 1.193 63 L HN 0.183 nan 8.230 nan 0.000 0.426 64 K N 5.905 126.343 120.400 0.064 0.000 2.235 64 K HA 0.555 4.871 4.320 -0.007 0.000 0.266 64 K C -1.285 175.353 176.600 0.063 0.000 0.980 64 K CA -0.490 55.819 56.287 0.037 0.000 0.849 64 K CB 0.834 33.346 32.500 0.020 0.000 1.098 64 K HN 0.675 nan 8.250 nan 0.000 0.445 65 I N 5.665 126.227 120.570 -0.015 0.000 2.354 65 I HA 0.150 4.316 4.170 -0.007 0.000 0.286 65 I C 0.873 176.896 176.117 -0.157 0.000 1.007 65 I CA -0.671 60.549 61.300 -0.134 0.000 1.167 65 I CB 1.687 39.621 38.000 -0.110 0.000 1.320 65 I HN 0.679 nan 8.210 nan 0.000 0.458 66 K N 3.333 123.613 120.400 -0.200 0.000 1.991 66 K HA -0.120 4.196 4.320 -0.007 0.000 0.212 66 K C 0.898 177.426 176.600 -0.121 0.000 1.049 66 K CA 1.309 57.512 56.287 -0.139 0.000 0.932 66 K CB 0.015 32.435 32.500 -0.133 0.000 0.717 66 K HN 0.561 nan 8.250 nan 0.000 0.441 67 N N 0.769 119.380 118.700 -0.149 0.000 2.576 67 N HA 0.151 4.887 4.740 -0.007 0.000 0.269 67 N C -1.254 174.195 175.510 -0.101 0.000 1.058 67 N CA -0.186 52.802 53.050 -0.104 0.000 0.860 67 N CB 0.851 39.286 38.487 -0.087 0.000 1.249 67 N HN -0.022 nan 8.380 nan 0.000 0.525 68 L N 2.697 123.876 121.223 -0.073 0.000 2.455 68 L HA 0.153 4.489 4.340 -0.007 0.000 0.272 68 L C 1.106 177.960 176.870 -0.027 0.000 1.174 68 L CA 0.346 55.158 54.840 -0.047 0.000 0.869 68 L CB 0.676 42.718 42.059 -0.029 0.000 1.130 68 L HN 0.571 nan 8.230 nan 0.000 0.474 69 T N -0.901 113.646 114.554 -0.011 0.000 2.864 69 T HA 0.323 4.669 4.350 -0.007 0.000 0.289 69 T C 0.781 175.494 174.700 0.022 0.000 1.082 69 T CA -0.943 61.158 62.100 0.001 0.000 1.009 69 T CB 1.683 70.551 68.868 -0.001 0.000 1.234 69 T HN 0.514 nan 8.240 nan 0.000 0.526 70 R N 0.036 120.550 120.500 0.022 0.000 2.120 70 R HA -0.104 4.232 4.340 -0.007 0.000 0.234 70 R C 1.039 177.366 176.300 0.046 0.000 1.123 70 R CA 1.713 57.831 56.100 0.031 0.000 0.975 70 R CB -0.454 29.859 30.300 0.023 0.000 0.866 70 R HN 0.651 nan 8.270 nan 0.000 0.446 71 D N 0.474 120.902 120.400 0.047 0.000 2.263 71 D HA -0.135 4.501 4.640 -0.007 0.000 0.208 71 D C 0.817 177.180 176.300 0.104 0.000 0.971 71 D CA 0.914 54.952 54.000 0.063 0.000 0.867 71 D CB -0.117 40.718 40.800 0.058 0.000 0.929 71 D HN 0.269 nan 8.370 nan 0.000 0.492 72 D N 0.464 120.938 120.400 0.123 0.000 2.347 72 D HA -0.034 4.602 4.640 -0.007 0.000 0.213 72 D C 0.861 177.324 176.300 0.271 0.000 0.985 72 D CA 0.202 54.332 54.000 0.217 0.000 0.879 72 D CB 0.159 41.052 40.800 0.154 0.000 0.919 72 D HN 0.147 nan 8.370 nan 0.000 0.526 73 S N -0.287 115.515 115.700 0.170 0.000 2.603 73 S HA 0.572 5.038 4.470 -0.007 0.000 0.268 73 S C 0.697 175.389 174.600 0.153 0.000 1.317 73 S CA 0.108 58.408 58.200 0.167 0.000 1.012 73 S CB 2.036 65.292 63.200 0.093 0.000 0.926 73 S HN 0.329 nan 8.310 nan 0.000 0.539 74 G N 0.293 109.185 108.800 0.154 0.000 2.347 74 G HA2 0.226 4.182 3.960 -0.007 0.000 0.341 74 G HA3 0.226 4.182 3.960 -0.007 0.000 0.341 74 G C -0.858 174.099 174.900 0.095 0.000 1.287 74 G CA -0.642 44.497 45.100 0.065 0.000 0.984 74 G HN 0.924 nan 8.290 nan 0.000 0.526 75 T N 1.083 115.631 114.554 -0.010 0.000 2.780 75 T HA 0.576 4.922 4.350 -0.007 0.000 0.294 75 T C -0.868 173.776 174.700 -0.093 0.000 0.949 75 T CA 0.396 62.509 62.100 0.022 0.000 1.074 75 T CB 0.566 69.436 68.868 0.002 0.000 0.910 75 T HN 0.400 nan 8.240 nan 0.000 0.501 76 Y N 2.413 122.722 120.300 0.014 0.000 2.360 76 Y HA 0.401 4.947 4.550 -0.007 0.000 0.337 76 Y C 0.686 176.587 175.900 0.002 0.000 1.039 76 Y CA -0.971 57.135 58.100 0.010 0.000 1.109 76 Y CB 1.344 39.816 38.460 0.020 0.000 1.201 76 Y HN 0.612 nan 8.280 nan 0.000 0.458 77 N N 1.461 120.226 118.700 0.108 0.000 2.342 77 N HA 0.667 5.403 4.740 -0.007 0.000 0.293 77 N C -1.736 173.812 175.510 0.064 0.000 1.026 77 N CA -0.736 52.351 53.050 0.062 0.000 0.857 77 N CB 2.008 40.506 38.487 0.018 0.000 1.256 77 N HN 0.201 nan 8.380 nan 0.000 0.484 78 V N 0.694 120.633 119.914 0.041 0.000 2.555 78 V HA 0.634 4.750 4.120 -0.007 0.000 0.302 78 V C -0.175 175.906 176.094 -0.021 0.000 1.038 78 V CA -0.588 61.725 62.300 0.023 0.000 0.887 78 V CB 1.627 33.460 31.823 0.017 0.000 0.991 78 V HN 0.626 nan 8.190 nan 0.000 0.434 79 T N 3.197 117.729 114.554 -0.037 0.000 2.881 79 T HA 0.667 5.013 4.350 -0.007 0.000 0.290 79 T C -0.665 173.916 174.700 -0.197 0.000 1.000 79 T CA -0.496 61.513 62.100 -0.152 0.000 0.978 79 T CB 1.902 70.695 68.868 -0.123 0.000 0.997 79 T HN 0.457 nan 8.240 nan 0.000 0.443 80 V N 3.362 123.073 119.914 -0.338 0.000 2.540 80 V HA 0.564 4.680 4.120 -0.007 0.000 0.302 80 V C -1.409 174.436 176.094 -0.415 0.000 1.035 80 V CA -0.957 61.205 62.300 -0.230 0.000 0.873 80 V CB 1.342 33.102 31.823 -0.104 0.000 0.992 80 V HN 0.848 nan 8.190 nan 0.000 0.428 81 Y N 1.563 121.867 120.300 0.008 0.000 2.409 81 Y HA 0.558 5.105 4.550 -0.005 0.000 0.343 81 Y C 0.835 176.741 175.900 0.010 0.000 0.973 81 Y CA -0.662 57.442 58.100 0.007 0.000 1.064 81 Y CB 2.144 40.607 38.460 0.005 0.000 1.207 81 Y HN 0.741 nan 8.280 nan 0.000 0.452 82 S N -0.314 115.473 115.700 0.146 0.000 2.608 82 S HA 0.065 4.531 4.470 -0.007 0.000 0.261 82 S C 1.036 175.691 174.600 0.091 0.000 1.314 82 S CA -0.263 57.990 58.200 0.089 0.000 0.992 82 S CB 0.954 64.189 63.200 0.059 0.000 0.935 82 S HN 0.745 nan 8.310 nan 0.000 0.564 83 T N 1.960 116.552 114.554 0.062 0.000 2.802 83 T HA -0.143 4.203 4.350 -0.007 0.000 0.269 83 T C 1.474 176.201 174.700 0.045 0.000 1.062 83 T CA 1.769 63.900 62.100 0.051 0.000 1.133 83 T CB -0.749 68.143 68.868 0.040 0.000 0.852 83 T HN 0.853 nan 8.240 nan 0.000 0.485 84 N N 0.359 119.087 118.700 0.047 0.000 2.268 84 N HA 0.196 4.932 4.740 -0.007 0.000 0.204 84 N C 1.317 176.852 175.510 0.042 0.000 1.124 84 N CA 0.760 53.832 53.050 0.037 0.000 0.838 84 N CB 0.345 38.851 38.487 0.031 0.000 0.994 84 N HN 0.475 nan 8.380 nan 0.000 0.489 85 G N 0.081 108.919 108.800 0.063 0.000 2.176 85 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.253 85 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.253 85 G C 0.020 175.013 174.900 0.155 0.000 0.979 85 G CA 0.407 45.545 45.100 0.063 0.000 0.641 85 G HN 0.436 nan 8.290 nan 0.000 0.530 86 T N 1.110 115.752 114.554 0.145 0.000 2.870 86 T HA 0.371 4.717 4.350 -0.007 0.000 0.300 86 T C 0.724 175.537 174.700 0.189 0.000 0.989 86 T CA -0.003 62.183 62.100 0.144 0.000 1.139 86 T CB 1.322 70.234 68.868 0.073 0.000 0.920 86 T HN 0.466 nan 8.240 nan 0.000 0.537 87 R N 3.937 124.531 120.500 0.156 0.000 2.351 87 R HA 0.168 4.503 4.340 -0.007 0.000 0.321 87 R C 1.279 177.505 176.300 -0.123 0.000 1.182 87 R CA -0.226 55.803 56.100 -0.118 0.000 1.011 87 R CB -0.371 29.869 30.300 -0.101 0.000 1.048 87 R HN 0.809 nan 8.270 nan 0.000 0.490 88 I N 1.362 121.849 120.570 -0.138 0.000 3.419 88 I HA 0.195 4.361 4.170 -0.007 0.000 0.286 88 I C -0.398 175.658 176.117 -0.102 0.000 1.268 88 I CA 0.003 61.253 61.300 -0.084 0.000 1.414 88 I CB 0.231 38.205 38.000 -0.044 0.000 1.074 88 I HN 0.333 nan 8.210 nan 0.000 0.457 89 L N 0.874 121.998 121.223 -0.165 0.000 2.545 89 L HA 0.604 4.940 4.340 -0.007 0.000 0.258 89 L C -2.239 174.535 176.870 -0.159 0.000 0.942 89 L CA -0.282 54.480 54.840 -0.129 0.000 0.855 89 L CB 2.313 44.315 42.059 -0.095 0.000 1.374 89 L HN 0.129 nan 8.230 nan 0.000 0.411 90 D N 3.831 124.171 120.400 -0.100 0.000 2.452 90 D HA 0.337 4.973 4.640 -0.007 0.000 0.226 90 D C -1.621 174.654 176.300 -0.042 0.000 1.366 90 D CA -0.337 53.614 54.000 -0.081 0.000 0.986 90 D CB 1.345 42.096 40.800 -0.081 0.000 1.420 90 D HN 0.405 nan 8.370 nan 0.000 0.583 91 K N 0.990 121.375 120.400 -0.026 0.000 2.426 91 K HA 0.708 5.024 4.320 -0.007 0.000 0.251 91 K C -0.845 175.762 176.600 0.013 0.000 0.941 91 K CA -0.821 55.462 56.287 -0.006 0.000 0.808 91 K CB 2.295 34.792 32.500 -0.005 0.000 1.265 91 K HN 0.404 nan 8.250 nan 0.000 0.432 92 A N 2.333 125.165 122.820 0.019 0.000 2.292 92 A HA 0.609 4.925 4.320 -0.007 0.000 0.319 92 A C -1.069 176.546 177.584 0.051 0.000 1.206 92 A CA -0.544 51.515 52.037 0.037 0.000 0.835 92 A CB 0.359 19.374 19.000 0.025 0.000 1.164 92 A HN 0.434 nan 8.150 nan 0.000 0.505 93 L N 2.647 123.923 121.223 0.088 0.000 2.345 93 L HA 0.373 4.709 4.340 -0.007 0.000 0.274 93 L C -0.665 176.287 176.870 0.137 0.000 0.999 93 L CA -0.317 54.578 54.840 0.091 0.000 0.849 93 L CB 1.389 43.494 42.059 0.076 0.000 1.220 93 L HN 0.745 nan 8.230 nan 0.000 0.422 94 D N 3.791 124.249 120.400 0.096 0.000 2.344 94 D HA 0.184 4.820 4.640 -0.007 0.000 0.253 94 D C -0.657 175.707 176.300 0.106 0.000 1.255 94 D CA -0.099 53.964 54.000 0.104 0.000 0.894 94 D CB 0.509 41.346 40.800 0.062 0.000 1.067 94 D HN 0.351 nan 8.370 nan 0.000 0.492 95 L N 4.986 126.310 121.223 0.168 0.000 2.260 95 L HA 0.420 4.756 4.340 -0.007 0.000 0.289 95 L C -0.416 176.518 176.870 0.107 0.000 1.057 95 L CA -0.137 54.774 54.840 0.119 0.000 0.811 95 L CB 0.493 42.621 42.059 0.115 0.000 1.184 95 L HN 0.304 nan 8.230 nan 0.000 0.429 96 R N 5.609 126.147 120.500 0.062 0.000 2.668 96 R HA 0.673 5.009 4.340 -0.007 0.000 0.279 96 R C -1.084 175.239 176.300 0.038 0.000 0.976 96 R CA -0.900 55.230 56.100 0.050 0.000 0.978 96 R CB 1.936 32.258 30.300 0.036 0.000 1.133 96 R HN 0.609 nan 8.270 nan 0.000 0.484 97 I N 2.741 123.331 120.570 0.035 0.000 2.466 97 I HA 0.178 4.344 4.170 -0.007 0.000 0.289 97 I C -0.545 175.582 176.117 0.017 0.000 1.026 97 I CA -1.107 60.208 61.300 0.024 0.000 1.078 97 I CB 2.001 40.018 38.000 0.029 0.000 1.249 97 I HN 0.308 nan 8.210 nan 0.000 0.429 98 L N 6.970 128.199 121.223 0.010 0.000 2.455 98 L HA 0.264 4.600 4.340 -0.007 0.000 0.272 98 L C 0.018 176.891 176.870 0.006 0.000 1.174 98 L CA 1.058 55.902 54.840 0.007 0.000 0.869 98 L CB 0.373 42.434 42.059 0.004 0.000 1.130 98 L HN 0.703 nan 8.230 nan 0.000 0.474 99 E N 0.000 120.204 120.200 0.006 0.000 2.725 99 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 99 E CA 0.000 56.403 56.400 0.005 0.000 0.976 99 E CB 0.000 29.704 29.700 0.007 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440