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 3i1o_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.008 0.000 1.382 9 E CA 0.000 56.406 56.400 0.009 0.000 0.976 9 E CB 0.000 29.704 29.700 0.007 0.000 0.812 10 L N 3.299 124.526 121.223 0.006 0.000 2.352 10 L HA 0.404 4.744 4.340 0.000 0.000 0.272 10 L C -0.700 176.174 176.870 0.007 0.000 1.109 10 L CA 0.045 54.888 54.840 0.005 0.000 0.952 10 L CB 0.461 42.521 42.059 0.001 0.000 1.314 10 L HN -0.024 nan 8.230 nan 0.000 0.427 11 Q N 4.032 123.839 119.800 0.011 0.000 2.348 11 Q HA 0.110 4.450 4.340 0.000 0.000 0.251 11 Q C -0.448 175.559 176.000 0.013 0.000 1.113 11 Q CA 0.225 56.037 55.803 0.015 0.000 0.902 11 Q CB 0.702 29.452 28.738 0.021 0.000 1.333 11 Q HN 0.562 nan 8.270 nan 0.000 0.457 12 E N 2.985 123.190 120.200 0.009 0.000 2.489 12 E HA 0.153 4.503 4.350 0.000 0.000 0.232 12 E C -1.039 175.565 176.600 0.006 0.000 0.990 12 E CA -0.474 55.929 56.400 0.006 0.000 0.768 12 E CB 0.540 30.239 29.700 -0.000 0.000 1.270 12 E HN -0.004 nan 8.360 nan 0.000 0.423 13 K N 3.837 124.244 120.400 0.012 0.000 2.358 13 K HA 0.294 4.614 4.320 0.000 0.000 0.260 13 K C -1.098 175.510 176.600 0.013 0.000 0.956 13 K CA -1.080 55.214 56.287 0.012 0.000 0.834 13 K CB 1.160 33.670 32.500 0.016 0.000 1.102 13 K HN 0.489 nan 8.250 nan 0.000 0.431 14 L N 5.294 126.520 121.223 0.005 0.000 2.349 14 L HA 0.359 4.699 4.340 0.000 0.000 0.275 14 L C 0.564 177.438 176.870 0.008 0.000 1.115 14 L CA 0.549 55.390 54.840 0.002 0.000 0.820 14 L CB 0.546 42.599 42.059 -0.010 0.000 1.135 14 L HN 0.803 nan 8.230 nan 0.000 0.445 15 I N 3.225 123.802 120.570 0.013 0.000 2.900 15 I HA 0.411 4.582 4.170 0.000 0.000 0.251 15 I C 0.540 176.666 176.117 0.014 0.000 1.102 15 I CA 0.599 61.910 61.300 0.018 0.000 1.457 15 I CB 0.244 38.264 38.000 0.033 0.000 1.285 15 I HN 0.765 nan 8.210 nan 0.000 0.459 16 A N 0.011 122.836 122.820 0.009 0.000 2.589 16 A HA 0.645 4.965 4.320 0.000 0.000 0.296 16 A C -1.594 175.988 177.584 -0.003 0.000 1.062 16 A CA -0.333 51.712 52.037 0.012 0.000 0.686 16 A CB 2.044 21.062 19.000 0.030 0.000 1.282 16 A HN -0.085 nan 8.150 nan 0.000 0.404 17 V N 3.586 123.510 119.914 0.017 0.000 2.568 17 V HA 0.512 4.633 4.120 0.000 0.000 0.276 17 V C -1.420 174.728 176.094 0.090 0.000 1.002 17 V CA -0.579 61.739 62.300 0.031 0.000 0.879 17 V CB 0.916 32.748 31.823 0.015 0.000 1.040 17 V HN 1.165 nan 8.190 nan 0.000 0.457 18 N N 4.896 123.654 118.700 0.097 0.000 2.518 18 N HA 0.549 5.289 4.740 0.000 0.000 0.284 18 N C -0.565 175.023 175.510 0.129 0.000 1.230 18 N CA -0.936 52.183 53.050 0.116 0.000 0.941 18 N CB 1.143 39.675 38.487 0.076 0.000 1.219 18 N HN 0.668 nan 8.380 nan 0.000 0.560 19 R N 0.327 120.855 120.500 0.048 0.000 2.393 19 R HA 0.514 4.855 4.340 0.000 0.000 0.315 19 R C -0.575 175.636 176.300 -0.149 0.000 0.952 19 R CA -0.717 55.286 56.100 -0.162 0.000 0.842 19 R CB 0.787 30.911 30.300 -0.293 0.000 1.163 19 R HN 0.591 nan 8.270 nan 0.000 0.450 20 V N 0.613 120.431 119.914 -0.160 0.000 3.302 20 V HA 0.779 4.899 4.120 0.000 0.000 0.316 20 V C -0.558 175.460 176.094 -0.127 0.000 1.111 20 V CA -0.567 61.679 62.300 -0.090 0.000 1.029 20 V CB 1.742 33.551 31.823 -0.024 0.000 1.170 20 V HN 0.754 nan 8.190 nan 0.000 0.452 21 S N 0.500 116.147 115.700 -0.088 0.000 2.536 21 S HA 0.615 5.085 4.470 0.000 0.000 0.271 21 S C -1.135 173.425 174.600 -0.066 0.000 1.134 21 S CA -0.747 57.391 58.200 -0.103 0.000 0.897 21 S CB 1.636 64.762 63.200 -0.123 0.000 1.094 21 S HN 1.255 nan 8.310 nan 0.000 0.473 22 K N 2.830 123.191 120.400 -0.064 0.000 2.507 22 K HA 0.547 4.867 4.320 0.000 0.000 0.252 22 K C -1.266 175.305 176.600 -0.048 0.000 0.943 22 K CA -0.401 55.862 56.287 -0.040 0.000 0.808 22 K CB 1.662 34.153 32.500 -0.015 0.000 1.142 22 K HN 0.636 nan 8.250 nan 0.000 0.426 23 T N 3.055 117.583 114.554 -0.043 0.000 2.829 23 T HA 0.453 4.804 4.350 0.000 0.000 0.282 23 T C -0.281 174.402 174.700 -0.029 0.000 0.990 23 T CA -0.648 61.424 62.100 -0.047 0.000 1.028 23 T CB 1.287 70.127 68.868 -0.047 0.000 0.951 23 T HN 0.514 nan 8.240 nan 0.000 0.460 24 V N 1.338 121.236 119.914 -0.027 0.000 3.156 24 V HA 0.586 4.706 4.120 0.000 0.000 0.310 24 V C 1.270 177.358 176.094 -0.011 0.000 1.234 24 V CA -1.200 61.092 62.300 -0.013 0.000 1.065 24 V CB 1.824 33.646 31.823 -0.002 0.000 1.088 24 V HN 0.791 nan 8.190 nan 0.000 0.451 25 K N 0.210 120.608 120.400 -0.004 0.000 2.362 25 K HA 0.028 4.348 4.320 0.000 0.000 0.202 25 K C 1.292 177.891 176.600 -0.002 0.000 1.045 25 K CA 2.228 58.514 56.287 -0.003 0.000 0.936 25 K CB -0.555 31.945 32.500 0.001 0.000 0.747 25 K HN 1.037 nan 8.250 nan 0.000 0.467 26 G N -0.215 108.585 108.800 -0.000 0.000 2.921 26 G HA2 0.448 4.408 3.960 0.000 0.000 0.213 26 G HA3 0.448 4.408 3.960 0.000 0.000 0.213 26 G C 0.371 175.267 174.900 -0.007 0.000 1.143 26 G CA 0.077 45.179 45.100 0.004 0.000 0.764 26 G HN 0.683 nan 8.290 nan 0.000 0.542 27 G N -0.484 108.302 108.800 -0.023 0.000 2.320 27 G HA2 0.180 4.140 3.960 0.000 0.000 0.274 27 G HA3 0.180 4.140 3.960 0.000 0.000 0.274 27 G C -0.788 174.064 174.900 -0.080 0.000 1.324 27 G CA -0.472 44.598 45.100 -0.050 0.000 0.957 27 G HN 0.378 nan 8.290 nan 0.000 0.481 28 R N -0.444 119.975 120.500 -0.134 0.000 2.707 28 R HA 0.623 4.963 4.340 0.000 0.000 0.270 28 R C 0.353 176.492 176.300 -0.269 0.000 1.083 28 R CA -0.105 55.881 56.100 -0.190 0.000 1.182 28 R CB 0.521 30.683 30.300 -0.230 0.000 1.084 28 R HN 0.584 nan 8.270 nan 0.000 0.528 29 I N -0.442 119.973 120.570 -0.258 0.000 5.339 29 I HA 0.281 4.451 4.170 0.000 0.000 0.166 29 I C -0.048 175.743 176.117 -0.543 0.000 1.188 29 I CA -0.334 60.841 61.300 -0.207 0.000 1.788 29 I CB 0.520 38.520 38.000 0.000 0.000 1.416 29 I HN 0.701 nan 8.210 nan 0.000 0.520 30 F N -0.323 119.579 119.950 -0.079 0.000 1.892 30 F HA 0.226 4.753 4.527 0.000 0.000 0.225 30 F C 0.137 175.766 175.800 -0.285 0.000 1.263 30 F CA 0.549 58.456 58.000 -0.156 0.000 1.272 30 F CB -0.706 38.258 39.000 -0.061 0.000 1.967 30 F HN 0.338 nan 8.300 nan 0.000 0.150 31 S N 1.186 116.914 115.700 0.045 0.000 3.393 31 S HA -0.202 4.268 4.470 0.000 0.000 0.857 31 S C -0.934 173.489 174.600 -0.295 0.000 1.163 31 S CA -0.353 57.832 58.200 -0.026 0.000 0.985 31 S CB -1.987 61.224 63.200 0.018 0.000 0.687 31 S HN 0.272 nan 8.310 nan 0.000 0.270 32 F N 0.676 120.664 119.950 0.064 0.000 2.618 32 F HA 0.878 5.405 4.527 0.000 0.000 0.332 32 F C 0.901 176.709 175.800 0.013 0.000 1.061 32 F CA -0.372 57.650 58.000 0.038 0.000 0.974 32 F CB 2.535 41.548 39.000 0.022 0.000 1.310 32 F HN 0.839 nan 8.300 nan 0.000 0.491 33 T N 0.771 115.437 114.554 0.186 0.000 3.105 33 T HA 0.733 5.083 4.350 0.000 0.000 0.321 33 T C -1.710 172.929 174.700 -0.103 0.000 1.135 33 T CA -0.443 61.659 62.100 0.003 0.000 1.053 33 T CB 0.899 69.781 68.868 0.023 0.000 1.133 33 T HN 0.866 nan 8.240 nan 0.000 0.463 34 A N 4.622 127.302 122.820 -0.234 0.000 2.365 34 A HA 0.847 5.167 4.320 0.000 0.000 0.318 34 A C -1.286 176.099 177.584 -0.332 0.000 1.091 34 A CA -0.740 51.175 52.037 -0.204 0.000 0.763 34 A CB 1.423 20.357 19.000 -0.111 0.000 1.248 34 A HN 0.751 nan 8.150 nan 0.000 0.442 35 L N 3.394 124.503 121.223 -0.190 0.000 2.343 35 L HA 0.708 5.048 4.340 0.000 0.000 0.278 35 L C -0.162 176.713 176.870 0.008 0.000 0.996 35 L CA 0.131 54.916 54.840 -0.092 0.000 0.831 35 L CB 1.189 43.258 42.059 0.016 0.000 1.232 35 L HN 1.069 nan 8.230 nan 0.000 0.413 36 T N 2.225 116.803 114.554 0.039 0.000 2.831 36 T HA 0.829 5.179 4.350 0.000 0.000 0.287 36 T C -0.741 174.020 174.700 0.101 0.000 1.070 36 T CA -0.593 61.536 62.100 0.048 0.000 1.010 36 T CB 2.278 71.150 68.868 0.006 0.000 1.264 36 T HN 0.276 nan 8.240 nan 0.000 0.532 37 V N 0.389 120.348 119.914 0.075 0.000 3.078 37 V HA 0.658 4.778 4.120 0.000 0.000 0.311 37 V C 0.115 176.239 176.094 0.051 0.000 1.138 37 V CA -0.671 61.685 62.300 0.094 0.000 1.007 37 V CB 1.869 33.745 31.823 0.089 0.000 1.045 37 V HN 0.980 nan 8.190 nan 0.000 0.432 38 V N 0.458 120.402 119.914 0.050 0.000 5.707 38 V HA 0.938 5.058 4.120 0.000 0.000 0.154 38 V C 0.700 176.810 176.094 0.027 0.000 1.079 38 V CA 0.402 62.719 62.300 0.028 0.000 1.339 38 V CB 0.322 32.154 31.823 0.015 0.000 2.372 38 V HN 1.570 nan 8.190 nan 0.000 0.319 39 G N 1.358 110.172 108.800 0.024 0.000 2.705 39 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 39 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 39 G C -0.228 174.680 174.900 0.014 0.000 1.285 39 G CA 0.248 45.358 45.100 0.018 0.000 0.800 39 G HN 0.759 nan 8.290 nan 0.000 0.611 40 D N -0.164 120.242 120.400 0.010 0.000 2.320 40 D HA 0.385 5.025 4.640 0.000 0.000 0.228 40 D C 1.883 178.192 176.300 0.014 0.000 0.978 40 D CA 1.780 55.786 54.000 0.010 0.000 0.905 40 D CB -0.357 40.447 40.800 0.007 0.000 1.051 40 D HN 2.133 nan 8.370 nan 0.000 0.471 41 G N -0.251 108.554 108.800 0.009 0.000 2.738 41 G HA2 -0.197 3.763 3.960 0.000 0.000 0.195 41 G HA3 -0.197 3.763 3.960 0.000 0.000 0.195 41 G C 0.880 175.779 174.900 -0.001 0.000 1.001 41 G CA 0.092 45.200 45.100 0.013 0.000 0.759 41 G HN 0.208 nan 8.290 nan 0.000 0.494 42 N N 0.743 119.442 118.700 -0.002 0.000 2.373 42 N HA 0.366 5.106 4.740 0.000 0.000 0.181 42 N C 1.498 176.999 175.510 -0.015 0.000 1.082 42 N CA 1.488 54.534 53.050 -0.006 0.000 0.885 42 N CB 0.703 39.191 38.487 0.001 0.000 0.977 42 N HN 1.204 nan 8.380 nan 0.000 0.462 43 G N 0.049 108.839 108.800 -0.017 0.000 2.598 43 G HA2 -0.064 3.896 3.960 0.000 0.000 0.221 43 G HA3 -0.064 3.896 3.960 0.000 0.000 0.221 43 G C -0.326 174.567 174.900 -0.011 0.000 1.019 43 G CA -0.692 44.396 45.100 -0.020 0.000 0.912 43 G HN 0.095 nan 8.290 nan 0.000 0.574 44 R N -0.756 119.740 120.500 -0.006 0.000 2.725 44 R HA 0.819 5.159 4.340 0.000 0.000 0.277 44 R C -1.593 174.712 176.300 0.008 0.000 0.987 44 R CA -0.876 55.226 56.100 0.002 0.000 0.901 44 R CB 3.155 33.459 30.300 0.005 0.000 1.207 44 R HN 0.465 nan 8.270 nan 0.000 0.463 45 V N 0.720 120.644 119.914 0.017 0.000 3.023 45 V HA 0.824 4.944 4.120 0.000 0.000 0.294 45 V C -1.402 174.726 176.094 0.057 0.000 1.324 45 V CA -0.239 62.080 62.300 0.031 0.000 0.979 45 V CB 2.165 34.002 31.823 0.023 0.000 1.093 45 V HN 0.894 nan 8.190 nan 0.000 0.434 46 G N 4.324 113.167 108.800 0.072 0.000 2.619 46 G HA2 0.818 4.778 3.960 0.000 0.000 0.296 46 G HA3 0.818 4.778 3.960 0.000 0.000 0.296 46 G C -1.495 173.505 174.900 0.167 0.000 1.334 46 G CA -0.485 44.679 45.100 0.108 0.000 0.934 46 G HN 1.474 nan 8.290 nan 0.000 0.476 47 F N -0.281 119.669 119.950 -0.001 0.000 2.598 47 F HA 0.922 5.449 4.527 0.000 0.000 0.327 47 F C -0.034 175.778 175.800 0.020 0.000 1.057 47 F CA -1.738 56.266 58.000 0.006 0.000 0.957 47 F CB 2.230 41.233 39.000 0.005 0.000 1.278 47 F HN 0.799 nan 8.300 nan 0.000 0.484 48 G N 1.252 109.868 108.800 -0.307 0.000 2.711 48 G HA2 0.396 4.356 3.960 0.000 0.000 0.288 48 G HA3 0.396 4.356 3.960 0.000 0.000 0.288 48 G C -2.718 172.123 174.900 -0.098 0.000 1.451 48 G CA -0.691 44.180 45.100 -0.381 0.000 1.186 48 G HN 0.904 nan 8.290 nan 0.000 0.560 49 Y N 2.369 122.559 120.300 -0.184 0.000 2.350 49 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 49 Y C 0.660 176.546 175.900 -0.024 0.000 1.006 49 Y CA 0.120 58.215 58.100 -0.008 0.000 1.166 49 Y CB 1.412 39.910 38.460 0.064 0.000 1.168 49 Y HN 0.654 nan 8.280 nan 0.000 0.502 50 G N 5.315 113.991 108.800 -0.207 0.000 2.537 50 G HA2 0.586 4.546 3.960 0.000 0.000 0.308 50 G HA3 0.586 4.546 3.960 0.000 0.000 0.308 50 G C -1.946 172.892 174.900 -0.103 0.000 1.237 50 G CA -0.996 44.058 45.100 -0.078 0.000 0.968 50 G HN 0.583 nan 8.290 nan 0.000 0.481 51 K N -0.583 119.829 120.400 0.021 0.000 2.569 51 K HA 0.654 4.974 4.320 0.000 0.000 0.259 51 K C -1.385 175.259 176.600 0.074 0.000 0.932 51 K CA -0.462 55.863 56.287 0.064 0.000 0.833 51 K CB 1.869 34.461 32.500 0.152 0.000 1.340 51 K HN 1.353 nan 8.250 nan 0.000 0.429 52 A N 2.755 125.633 122.820 0.097 0.000 2.483 52 A HA 0.412 4.732 4.320 0.000 0.000 0.294 52 A C -0.542 177.137 177.584 0.157 0.000 1.077 52 A CA -0.755 51.340 52.037 0.097 0.000 0.633 52 A CB 1.015 20.050 19.000 0.060 0.000 1.318 52 A HN 0.792 nan 8.150 nan 0.000 0.455 53 R N 0.266 120.847 120.500 0.135 0.000 2.276 53 R HA 0.079 4.419 4.340 0.000 0.000 0.203 53 R C -0.023 176.415 176.300 0.231 0.000 1.017 53 R CA 1.418 57.628 56.100 0.183 0.000 1.010 53 R CB 0.079 30.437 30.300 0.097 0.000 0.900 53 R HN 0.735 nan 8.270 nan 0.000 0.469 54 E N -0.587 119.684 120.200 0.118 0.000 2.272 54 E HA 0.143 4.493 4.350 0.000 0.000 0.269 54 E C 0.427 176.958 176.600 -0.116 0.000 0.877 54 E CA -0.572 55.812 56.400 -0.028 0.000 0.755 54 E CB 1.932 31.600 29.700 -0.053 0.000 1.192 54 E HN -0.245 nan 8.360 nan 0.000 0.422 55 V N 1.815 121.520 119.914 -0.348 0.000 2.278 55 V HA -0.201 3.919 4.120 0.000 0.000 0.251 55 V C -0.692 175.315 176.094 -0.145 0.000 1.062 55 V CA 2.140 64.256 62.300 -0.307 0.000 1.038 55 V CB -1.751 29.815 31.823 -0.429 0.000 0.646 55 V HN 0.708 nan 8.190 nan 0.000 0.447 56 P HA -0.163 nan 4.420 nan 0.000 0.212 56 P C 1.822 179.089 177.300 -0.056 0.000 1.180 56 P CA 2.364 65.414 63.100 -0.082 0.000 0.906 56 P CB -0.192 31.463 31.700 -0.076 0.000 0.782 57 A N 0.712 123.505 122.820 -0.046 0.000 1.927 57 A HA -0.207 4.113 4.320 0.000 0.000 0.220 57 A C 2.521 180.093 177.584 -0.019 0.000 1.185 57 A CA 2.877 54.898 52.037 -0.026 0.000 0.639 57 A CB -1.702 17.289 19.000 -0.015 0.000 0.820 57 A HN 0.267 nan 8.150 nan 0.000 0.451 58 A N 0.034 122.846 122.820 -0.014 0.000 1.852 58 A HA -0.226 4.094 4.320 0.000 0.000 0.217 58 A C 2.225 179.787 177.584 -0.036 0.000 1.215 58 A CA 1.958 53.992 52.037 -0.007 0.000 0.641 58 A CB -0.896 18.116 19.000 0.019 0.000 0.838 58 A HN 1.034 nan 8.150 nan 0.000 0.450 59 I N -1.140 119.401 120.570 -0.048 0.000 2.423 59 I HA -0.292 3.879 4.170 0.000 0.000 0.254 59 I C 2.409 178.500 176.117 -0.045 0.000 1.151 59 I CA 2.371 63.638 61.300 -0.055 0.000 1.421 59 I CB -0.176 37.792 38.000 -0.054 0.000 1.079 59 I HN 0.483 nan 8.210 nan 0.000 0.431 60 Q N 1.707 121.484 119.800 -0.038 0.000 1.985 60 Q HA -0.289 4.051 4.340 0.000 0.000 0.207 60 Q C 2.090 178.072 176.000 -0.030 0.000 0.996 60 Q CA 2.369 58.154 55.803 -0.031 0.000 0.851 60 Q CB -0.329 28.393 28.738 -0.026 0.000 0.921 60 Q HN 0.490 nan 8.270 nan 0.000 0.418 61 K N -0.238 120.147 120.400 -0.026 0.000 2.059 61 K HA -0.222 4.098 4.320 0.000 0.000 0.212 61 K C 2.068 178.647 176.600 -0.036 0.000 1.050 61 K CA 1.431 57.704 56.287 -0.023 0.000 0.927 61 K CB -0.499 31.995 32.500 -0.009 0.000 0.714 61 K HN 0.335 nan 8.250 nan 0.000 0.447 62 A N 1.404 124.194 122.820 -0.050 0.000 1.892 62 A HA -0.224 4.096 4.320 0.000 0.000 0.218 62 A C 2.159 179.708 177.584 -0.058 0.000 1.188 62 A CA 1.771 53.769 52.037 -0.066 0.000 0.631 62 A CB -0.392 18.555 19.000 -0.087 0.000 0.822 62 A HN 0.148 nan 8.150 nan 0.000 0.447 63 M N -0.757 118.817 119.600 -0.044 0.000 2.067 63 M HA -0.082 4.399 4.480 0.000 0.000 0.260 63 M C 2.016 178.293 176.300 -0.039 0.000 1.069 63 M CA 1.354 56.633 55.300 -0.036 0.000 1.117 63 M CB -1.536 31.048 32.600 -0.027 0.000 1.334 63 M HN 0.392 nan 8.290 nan 0.000 0.407 64 E N 0.277 120.456 120.200 -0.035 0.000 2.097 64 E HA -0.233 4.118 4.350 0.000 0.000 0.196 64 E C 2.024 178.599 176.600 -0.042 0.000 1.000 64 E CA 1.407 57.787 56.400 -0.032 0.000 0.804 64 E CB -0.144 29.541 29.700 -0.025 0.000 0.740 64 E HN 0.202 nan 8.360 nan 0.000 0.454 65 K N 0.051 120.418 120.400 -0.056 0.000 2.262 65 K HA 0.141 4.461 4.320 0.000 0.000 0.200 65 K C 1.687 178.220 176.600 -0.111 0.000 1.049 65 K CA 0.959 57.200 56.287 -0.076 0.000 0.979 65 K CB -0.239 32.213 32.500 -0.081 0.000 0.773 65 K HN 0.048 nan 8.250 nan 0.000 0.474 66 A N 0.507 123.257 122.820 -0.117 0.000 1.898 66 A HA -0.105 4.215 4.320 0.000 0.000 0.216 66 A C 2.142 179.686 177.584 -0.066 0.000 1.181 66 A CA 1.564 53.526 52.037 -0.125 0.000 0.620 66 A CB -0.500 18.447 19.000 -0.088 0.000 0.819 66 A HN 0.283 nan 8.150 nan 0.000 0.442 67 R N 0.108 120.581 120.500 -0.045 0.000 2.134 67 R HA -0.175 4.165 4.340 0.000 0.000 0.248 67 R C 1.833 178.117 176.300 -0.027 0.000 1.143 67 R CA 1.863 57.946 56.100 -0.027 0.000 0.957 67 R CB -0.352 29.933 30.300 -0.024 0.000 0.867 67 R HN 0.625 nan 8.270 nan 0.000 0.441 68 R N 1.035 121.512 120.500 -0.038 0.000 2.234 68 R HA -0.018 4.322 4.340 0.000 0.000 0.102 68 R C 0.060 176.340 176.300 -0.033 0.000 0.560 68 R CA 0.281 56.361 56.100 -0.034 0.000 1.847 68 R CB -0.729 29.547 30.300 -0.039 0.000 0.534 68 R HN 0.441 nan 8.270 nan 0.000 0.684 69 N N 1.913 120.592 118.700 -0.035 0.000 2.998 69 N HA -0.215 4.525 4.740 0.000 0.000 0.310 69 N C -0.724 174.783 175.510 -0.005 0.000 1.111 69 N CA 0.960 53.996 53.050 -0.023 0.000 0.815 69 N CB -0.253 38.209 38.487 -0.042 0.000 0.986 69 N HN 0.281 nan 8.380 nan 0.000 0.616 70 M N 1.888 121.492 119.600 0.007 0.000 2.363 70 M HA 0.403 4.883 4.480 0.000 0.000 0.343 70 M C 0.230 176.546 176.300 0.026 0.000 1.165 70 M CA -0.997 54.315 55.300 0.019 0.000 1.046 70 M CB 1.512 34.119 32.600 0.011 0.000 1.648 70 M HN 0.348 nan 8.290 nan 0.000 0.452 71 I N 2.764 123.356 120.570 0.036 0.000 2.525 71 I HA 0.302 4.472 4.170 0.000 0.000 0.301 71 I C -0.072 176.056 176.117 0.019 0.000 0.992 71 I CA -0.233 61.086 61.300 0.031 0.000 1.162 71 I CB 1.193 39.217 38.000 0.040 0.000 1.332 71 I HN 0.548 nan 8.210 nan 0.000 0.458 72 N N 5.621 124.330 118.700 0.014 0.000 2.439 72 N HA 0.310 5.050 4.740 0.000 0.000 0.249 72 N C -1.471 174.043 175.510 0.005 0.000 1.003 72 N CA -0.202 52.853 53.050 0.009 0.000 0.942 72 N CB 0.974 39.466 38.487 0.009 0.000 1.115 72 N HN 0.286 nan 8.380 nan 0.000 0.505 73 V N 2.706 122.620 119.914 -0.001 0.000 2.394 73 V HA 0.509 4.629 4.120 0.000 0.000 0.282 73 V C 0.923 177.012 176.094 -0.009 0.000 1.031 73 V CA -1.137 61.158 62.300 -0.008 0.000 0.881 73 V CB 0.867 32.678 31.823 -0.020 0.000 0.982 73 V HN 0.744 nan 8.190 nan 0.000 0.451 74 A N 5.674 128.492 122.820 -0.004 0.000 2.433 74 A HA 0.609 4.929 4.320 0.000 0.000 0.250 74 A C -0.347 177.230 177.584 -0.012 0.000 1.113 74 A CA 0.201 52.238 52.037 -0.000 0.000 0.794 74 A CB 0.279 19.287 19.000 0.014 0.000 1.067 74 A HN 0.824 nan 8.150 nan 0.000 0.510 75 L N 0.492 121.710 121.223 -0.008 0.000 3.546 75 L HA 0.262 4.602 4.340 0.000 0.000 0.258 75 L C -1.451 175.413 176.870 -0.010 0.000 0.984 75 L CA -0.172 54.656 54.840 -0.019 0.000 1.078 75 L CB 1.003 43.044 42.059 -0.031 0.000 1.801 75 L HN 1.057 nan 8.230 nan 0.000 0.497 76 N N 3.123 121.817 118.700 -0.011 0.000 2.260 76 N HA 0.420 5.160 4.740 0.000 0.000 0.293 76 N C 0.385 175.891 175.510 -0.007 0.000 1.058 76 N CA -0.479 52.569 53.050 -0.003 0.000 0.824 76 N CB 1.603 40.093 38.487 0.007 0.000 1.551 76 N HN 0.696 nan 8.380 nan 0.000 0.475 77 N N 1.188 119.887 118.700 -0.002 0.000 2.972 77 N HA -0.177 4.563 4.740 0.000 0.000 0.225 77 N C 0.534 176.043 175.510 -0.002 0.000 0.883 77 N CA 1.931 54.981 53.050 0.001 0.000 1.010 77 N CB -1.080 37.408 38.487 0.003 0.000 1.052 77 N HN 1.026 nan 8.380 nan 0.000 0.598 78 G N -2.228 106.561 108.800 -0.017 0.000 2.141 78 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 78 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 78 G C 0.113 174.972 174.900 -0.068 0.000 0.982 78 G CA 1.339 46.416 45.100 -0.038 0.000 0.662 78 G HN 0.842 nan 8.290 nan 0.000 0.527 79 T N -0.941 113.584 114.554 -0.049 0.000 2.905 79 T HA 0.621 4.971 4.350 0.000 0.000 0.283 79 T C 1.160 175.822 174.700 -0.064 0.000 1.031 79 T CA -0.378 61.689 62.100 -0.054 0.000 1.002 79 T CB 1.082 69.933 68.868 -0.028 0.000 1.200 79 T HN 0.208 nan 8.240 nan 0.000 0.560 80 L N 1.509 122.687 121.223 -0.074 0.000 2.599 80 L HA 0.122 4.462 4.340 0.000 0.000 0.230 80 L C 1.274 178.088 176.870 -0.094 0.000 1.141 80 L CA 1.334 56.112 54.840 -0.103 0.000 0.877 80 L CB -1.031 40.946 42.059 -0.137 0.000 1.009 80 L HN 0.977 nan 8.230 nan 0.000 0.447 81 Q N 0.249 120.027 119.800 -0.038 0.000 1.684 81 Q HA -0.317 4.023 4.340 0.000 0.000 0.314 81 Q C 0.112 176.143 176.000 0.053 0.000 1.179 81 Q CA 2.089 57.904 55.803 0.021 0.000 0.952 81 Q CB -0.825 27.948 28.738 0.058 0.000 2.325 81 Q HN 0.794 nan 8.270 nan 0.000 0.624 82 H N 0.513 119.568 119.070 -0.027 0.000 2.679 82 H HA 0.752 5.308 4.556 0.000 0.000 0.367 82 H C -2.607 172.698 175.328 -0.037 0.000 1.162 82 H CA -1.972 54.066 56.048 -0.017 0.000 1.181 82 H CB 1.561 31.322 29.762 -0.002 0.000 1.693 82 H HN 0.291 nan 8.280 nan 0.000 0.538 83 P HA 0.044 nan 4.420 nan 0.000 0.265 83 P C -0.723 176.471 177.300 -0.176 0.000 1.193 83 P CA -0.059 62.967 63.100 -0.124 0.000 0.765 83 P CB 1.334 33.125 31.700 0.152 0.000 0.823 84 V N 2.828 122.541 119.914 -0.335 0.000 3.147 84 V HA 0.501 4.621 4.120 0.000 0.000 0.306 84 V C -0.821 175.206 176.094 -0.112 0.000 1.209 84 V CA -0.911 61.272 62.300 -0.196 0.000 1.023 84 V CB 2.831 34.467 31.823 -0.312 0.000 1.059 84 V HN 0.533 nan 8.190 nan 0.000 0.435 85 K N 1.575 122.001 120.400 0.044 0.000 2.328 85 K HA 0.836 5.156 4.320 0.000 0.000 0.246 85 K C -0.491 176.142 176.600 0.056 0.000 0.955 85 K CA -0.163 56.191 56.287 0.112 0.000 0.817 85 K CB 2.111 34.726 32.500 0.191 0.000 1.208 85 K HN 1.000 nan 8.250 nan 0.000 0.432 86 G N 0.526 109.364 108.800 0.062 0.000 2.642 86 G HA2 0.700 4.660 3.960 0.000 0.000 0.293 86 G HA3 0.700 4.660 3.960 0.000 0.000 0.293 86 G C -1.438 173.499 174.900 0.062 0.000 1.341 86 G CA -0.700 44.425 45.100 0.041 0.000 0.916 86 G HN 0.500 nan 8.290 nan 0.000 0.474 87 V N -1.723 118.227 119.914 0.061 0.000 3.077 87 V HA 0.754 4.874 4.120 0.000 0.000 0.299 87 V C -1.315 174.853 176.094 0.123 0.000 1.276 87 V CA -0.993 61.351 62.300 0.073 0.000 0.993 87 V CB 1.788 33.641 31.823 0.050 0.000 1.076 87 V HN 1.175 nan 8.190 nan 0.000 0.434 88 H N 2.381 121.446 119.070 -0.007 0.000 3.188 88 H HA 0.378 4.934 4.556 0.000 0.000 0.325 88 H C 0.646 175.968 175.328 -0.010 0.000 1.033 88 H CA 0.749 56.787 56.048 -0.015 0.000 1.443 88 H CB 2.316 32.055 29.762 -0.038 0.000 1.968 88 H HN 1.497 nan 8.280 nan 0.000 0.449 89 T N 1.767 116.074 114.554 -0.412 0.000 13.082 89 T HA -0.378 3.972 4.350 0.000 0.000 0.408 89 T C 1.638 176.291 174.700 -0.078 0.000 1.453 89 T CA 2.826 64.775 62.100 -0.251 0.000 2.302 89 T CB -1.646 67.054 68.868 -0.280 0.000 2.735 89 T HN 0.837 nan 8.240 nan 0.000 0.568 90 G N 1.725 110.512 108.800 -0.021 0.000 2.701 90 G HA2 0.089 4.049 3.960 0.000 0.000 0.215 90 G HA3 0.089 4.049 3.960 0.000 0.000 0.215 90 G C 1.064 175.985 174.900 0.034 0.000 1.297 90 G CA 1.446 46.555 45.100 0.016 0.000 0.807 90 G HN 1.285 nan 8.290 nan 0.000 0.608 91 S N -0.119 115.615 115.700 0.057 0.000 2.585 91 S HA 0.521 4.991 4.470 0.000 0.000 0.273 91 S C -0.121 174.525 174.600 0.077 0.000 1.339 91 S CA -0.425 57.814 58.200 0.066 0.000 1.028 91 S CB 0.392 63.627 63.200 0.059 0.000 0.906 91 S HN 0.396 nan 8.310 nan 0.000 0.528 92 R N 1.659 122.222 120.500 0.105 0.000 2.476 92 R HA 0.563 4.903 4.340 0.000 0.000 0.305 92 R C -1.231 175.181 176.300 0.187 0.000 0.965 92 R CA -0.839 55.337 56.100 0.127 0.000 0.867 92 R CB 1.537 31.908 30.300 0.118 0.000 1.176 92 R HN 0.424 nan 8.270 nan 0.000 0.447 93 V N -0.082 119.926 119.914 0.157 0.000 2.604 93 V HA 0.688 4.808 4.120 0.000 0.000 0.305 93 V C -0.822 175.401 176.094 0.216 0.000 1.043 93 V CA -1.008 61.385 62.300 0.154 0.000 0.888 93 V CB 1.615 33.471 31.823 0.055 0.000 0.995 93 V HN 0.698 nan 8.190 nan 0.000 0.429 94 F N 6.224 126.228 119.950 0.089 0.000 2.520 94 F HA 0.914 5.441 4.527 0.000 0.000 0.322 94 F C -0.448 175.362 175.800 0.017 0.000 1.103 94 F CA -0.886 57.160 58.000 0.076 0.000 0.926 94 F CB 2.083 41.180 39.000 0.162 0.000 1.154 94 F HN 0.779 nan 8.300 nan 0.000 0.453 95 M N 5.520 124.545 119.600 -0.958 0.000 2.484 95 M HA 0.496 4.976 4.480 0.000 0.000 0.289 95 M C -1.842 173.880 176.300 -0.962 0.000 1.206 95 M CA -0.878 53.992 55.300 -0.717 0.000 0.892 95 M CB 2.327 34.720 32.600 -0.346 0.000 1.712 95 M HN 0.562 nan 8.290 nan 0.000 0.462 96 Q N 2.802 122.294 119.800 -0.514 0.000 2.305 96 Q HA 0.521 4.861 4.340 0.000 0.000 0.271 96 Q C -2.843 173.074 176.000 -0.138 0.000 1.046 96 Q CA -1.536 54.089 55.803 -0.296 0.000 0.798 96 Q CB 3.589 32.312 28.738 -0.025 0.000 1.286 96 Q HN 0.455 nan 8.270 nan 0.000 0.435 97 P HA 0.095 nan 4.420 nan 0.000 0.264 97 P C -0.920 176.366 177.300 -0.025 0.000 1.229 97 P CA 0.164 63.224 63.100 -0.066 0.000 0.780 97 P CB 0.280 31.950 31.700 -0.049 0.000 0.808 98 A N 3.787 126.594 122.820 -0.021 0.000 2.316 98 A HA 0.337 4.657 4.320 0.000 0.000 0.284 98 A C 0.661 178.248 177.584 0.006 0.000 1.115 98 A CA -0.356 51.682 52.037 0.002 0.000 0.812 98 A CB 0.229 19.232 19.000 0.005 0.000 1.064 98 A HN 0.456 nan 8.150 nan 0.000 0.489 99 S N 0.725 116.433 115.700 0.014 0.000 2.549 99 S HA 0.233 4.703 4.470 0.000 0.000 0.283 99 S C 0.353 174.964 174.600 0.018 0.000 1.320 99 S CA -0.379 57.830 58.200 0.015 0.000 1.058 99 S CB -0.098 63.112 63.200 0.017 0.000 0.882 99 S HN 0.697 nan 8.310 nan 0.000 0.498 100 E N 1.643 121.855 120.200 0.020 0.000 2.570 100 E HA 0.194 4.544 4.350 0.000 0.000 0.274 100 E C 1.310 177.925 176.600 0.025 0.000 1.073 100 E CA 1.583 57.999 56.400 0.028 0.000 1.005 100 E CB -0.102 29.615 29.700 0.028 0.000 1.008 100 E HN 0.928 nan 8.360 nan 0.000 0.460 101 G N 0.677 109.495 108.800 0.030 0.000 2.225 101 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 101 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 101 G C 0.673 175.584 174.900 0.018 0.000 1.024 101 G CA 1.460 46.572 45.100 0.020 0.000 0.784 101 G HN 0.842 nan 8.290 nan 0.000 0.507 102 T N -4.616 109.952 114.554 0.023 0.000 3.177 102 T HA 0.477 4.827 4.350 0.000 0.000 0.267 102 T C 1.559 176.273 174.700 0.023 0.000 0.858 102 T CA 1.025 63.137 62.100 0.019 0.000 0.846 102 T CB 0.074 68.952 68.868 0.017 0.000 1.256 102 T HN 1.508 nan 8.240 nan 0.000 0.601 103 G N 1.663 110.483 108.800 0.033 0.000 2.631 103 G HA2 0.463 4.423 3.960 0.000 0.000 0.271 103 G HA3 0.463 4.423 3.960 0.000 0.000 0.271 103 G C 0.551 175.475 174.900 0.039 0.000 1.302 103 G CA 0.113 45.233 45.100 0.034 0.000 1.002 103 G HN 1.040 nan 8.290 nan 0.000 0.519 104 I N -1.907 118.681 120.570 0.030 0.000 5.719 104 I HA -0.181 3.990 4.170 0.000 0.000 0.126 104 I C 0.244 176.369 176.117 0.012 0.000 1.816 104 I CA -0.480 60.836 61.300 0.027 0.000 2.038 104 I CB -1.354 36.682 38.000 0.060 0.000 3.381 104 I HN 0.377 nan 8.210 nan 0.000 0.169 105 I N 2.284 122.858 120.570 0.006 0.000 2.311 105 I HA 0.483 4.653 4.170 0.000 0.000 0.297 105 I C 0.851 176.964 176.117 -0.007 0.000 1.131 105 I CA 0.728 62.029 61.300 0.002 0.000 1.289 105 I CB -0.115 37.888 38.000 0.006 0.000 1.446 105 I HN 0.474 nan 8.210 nan 0.000 0.524 106 A N 4.782 127.596 122.820 -0.010 0.000 2.557 106 A HA 0.824 5.144 4.320 0.000 0.000 0.292 106 A C -0.126 177.448 177.584 -0.018 0.000 1.139 106 A CA -0.261 51.766 52.037 -0.018 0.000 0.665 106 A CB 0.528 19.514 19.000 -0.025 0.000 1.285 106 A HN 0.559 nan 8.150 nan 0.000 0.433 107 G N -0.921 107.865 108.800 -0.024 0.000 2.582 107 G HA2 0.444 4.405 3.960 0.000 0.000 0.232 107 G HA3 0.444 4.405 3.960 0.000 0.000 0.232 107 G C 1.059 175.951 174.900 -0.013 0.000 1.458 107 G CA 0.449 45.536 45.100 -0.022 0.000 1.062 107 G HN 1.542 nan 8.290 nan 0.000 0.566 108 G N -0.594 108.200 108.800 -0.010 0.000 2.394 108 G HA2 0.178 4.138 3.960 0.000 0.000 0.214 108 G HA3 0.178 4.138 3.960 0.000 0.000 0.214 108 G C 1.720 176.620 174.900 -0.001 0.000 1.176 108 G CA 1.824 46.922 45.100 -0.003 0.000 0.786 108 G HN 0.877 nan 8.290 nan 0.000 0.533 109 A N -0.014 122.803 122.820 -0.004 0.000 1.973 109 A HA 0.360 4.680 4.320 0.000 0.000 0.210 109 A C 2.354 179.929 177.584 -0.015 0.000 1.200 109 A CA 0.731 52.765 52.037 -0.005 0.000 0.707 109 A CB -0.183 18.814 19.000 -0.006 0.000 0.862 109 A HN 0.253 nan 8.150 nan 0.000 0.461 110 M N -0.577 119.009 119.600 -0.022 0.000 2.195 110 M HA -0.203 4.277 4.480 0.000 0.000 0.260 110 M C 2.238 178.524 176.300 -0.024 0.000 1.066 110 M CA 1.818 57.099 55.300 -0.031 0.000 1.089 110 M CB -0.465 32.114 32.600 -0.035 0.000 1.377 110 M HN 0.432 nan 8.290 nan 0.000 0.411 111 R N 1.078 121.570 120.500 -0.014 0.000 2.127 111 R HA -0.140 4.200 4.340 0.000 0.000 0.228 111 R C 2.098 178.397 176.300 -0.001 0.000 1.125 111 R CA 2.580 58.676 56.100 -0.006 0.000 0.904 111 R CB -1.224 29.076 30.300 -0.001 0.000 0.831 111 R HN 0.314 nan 8.270 nan 0.000 0.431 112 A N -0.066 122.756 122.820 0.004 0.000 1.859 112 A HA -0.256 4.064 4.320 0.000 0.000 0.218 112 A C 2.441 180.030 177.584 0.009 0.000 1.242 112 A CA 2.678 54.721 52.037 0.011 0.000 0.661 112 A CB -1.454 17.556 19.000 0.016 0.000 0.842 112 A HN 0.275 nan 8.150 nan 0.000 0.455 113 V N -0.260 119.657 119.914 0.004 0.000 2.265 113 V HA -0.391 3.729 4.120 0.000 0.000 0.259 113 V C 2.632 178.720 176.094 -0.010 0.000 1.084 113 V CA 2.623 64.923 62.300 -0.001 0.000 1.076 113 V CB -0.801 31.007 31.823 -0.025 0.000 0.680 113 V HN 0.577 nan 8.190 nan 0.000 0.452 114 L N -0.141 121.069 121.223 -0.021 0.000 2.005 114 L HA -0.161 4.179 4.340 0.000 0.000 0.207 114 L C 2.427 179.286 176.870 -0.019 0.000 1.072 114 L CA 1.982 56.801 54.840 -0.034 0.000 0.744 114 L CB -0.755 41.279 42.059 -0.041 0.000 0.895 114 L HN 0.576 nan 8.230 nan 0.000 0.433 115 E N 0.764 120.971 120.200 0.012 0.000 2.482 115 E HA -0.100 4.250 4.350 0.000 0.000 0.200 115 E C 1.037 177.669 176.600 0.054 0.000 1.147 115 E CA 0.959 57.392 56.400 0.054 0.000 0.912 115 E CB 0.048 29.783 29.700 0.058 0.000 0.938 115 E HN 0.487 nan 8.360 nan 0.000 0.519 116 V N -5.117 114.812 119.914 0.026 0.000 3.380 116 V HA 0.483 4.603 4.120 0.000 0.000 0.277 116 V C 1.649 177.750 176.094 0.011 0.000 1.590 116 V CA 0.166 62.483 62.300 0.027 0.000 1.019 116 V CB 0.507 32.345 31.823 0.025 0.000 0.828 116 V HN 0.206 nan 8.190 nan 0.000 0.427 117 A N 0.877 123.691 122.820 -0.010 0.000 2.238 117 A HA 0.625 4.945 4.320 0.000 0.000 0.210 117 A C 1.656 179.210 177.584 -0.050 0.000 1.179 117 A CA 0.785 52.808 52.037 -0.024 0.000 0.827 117 A CB -0.471 18.511 19.000 -0.031 0.000 0.856 117 A HN 2.045 nan 8.150 nan 0.000 0.488 118 G N -0.581 108.173 108.800 -0.078 0.000 3.026 118 G HA2 0.213 4.173 3.960 0.000 0.000 0.252 118 G HA3 0.213 4.173 3.960 0.000 0.000 0.252 118 G C -0.505 174.213 174.900 -0.303 0.000 1.070 118 G CA -0.185 44.820 45.100 -0.159 0.000 1.183 118 G HN 1.627 nan 8.290 nan 0.000 0.571 119 V N -1.766 117.862 119.914 -0.476 0.000 2.789 119 V HA 0.721 4.841 4.120 0.000 0.000 0.300 119 V C -0.185 175.609 176.094 -0.501 0.000 1.184 119 V CA -0.941 61.082 62.300 -0.461 0.000 0.930 119 V CB 1.343 33.044 31.823 -0.204 0.000 1.041 119 V HN 0.685 nan 8.190 nan 0.000 0.430 120 H N 2.748 121.807 119.070 -0.019 0.000 2.777 120 H HA 0.365 4.921 4.556 0.000 0.000 0.244 120 H C 0.428 175.746 175.328 -0.016 0.000 1.185 120 H CA -0.015 56.024 56.048 -0.016 0.000 0.945 120 H CB 0.523 30.278 29.762 -0.011 0.000 1.994 120 H HN 0.756 nan 8.280 nan 0.000 0.638 121 N N 0.833 119.538 118.700 0.008 0.000 2.610 121 N HA 0.125 4.865 4.740 0.000 0.000 0.307 121 N C -1.054 174.440 175.510 -0.026 0.000 1.813 121 N CA -0.076 52.973 53.050 -0.002 0.000 0.901 121 N CB 1.146 39.622 38.487 -0.019 0.000 1.354 121 N HN -0.050 nan 8.380 nan 0.000 0.491 122 V N 1.401 121.303 119.914 -0.020 0.000 2.398 122 V HA 0.461 4.581 4.120 0.000 0.000 0.286 122 V C 0.058 176.137 176.094 -0.025 0.000 1.026 122 V CA -0.601 61.674 62.300 -0.041 0.000 0.868 122 V CB 1.866 33.662 31.823 -0.045 0.000 0.982 122 V HN 0.294 nan 8.190 nan 0.000 0.443 123 L N 4.454 125.656 121.223 -0.035 0.000 2.322 123 L HA 0.954 5.294 4.340 0.000 0.000 0.281 123 L C -0.053 176.801 176.870 -0.027 0.000 1.014 123 L CA -0.405 54.434 54.840 -0.003 0.000 0.815 123 L CB 1.878 43.962 42.059 0.040 0.000 1.247 123 L HN 0.797 nan 8.230 nan 0.000 0.421 124 A N 3.487 126.311 122.820 0.007 0.000 2.565 124 A HA 0.588 4.908 4.320 0.000 0.000 0.298 124 A C -1.525 176.068 177.584 0.016 0.000 1.062 124 A CA -0.684 51.356 52.037 0.005 0.000 0.723 124 A CB 1.802 20.763 19.000 -0.066 0.000 1.282 124 A HN 0.625 nan 8.150 nan 0.000 0.400 125 K N 0.954 121.377 120.400 0.038 0.000 2.340 125 K HA 0.844 5.164 4.320 0.000 0.000 0.244 125 K C -0.736 175.765 176.600 -0.165 0.000 0.973 125 K CA -0.337 55.872 56.287 -0.130 0.000 0.828 125 K CB 2.159 34.479 32.500 -0.299 0.000 1.226 125 K HN 1.362 nan 8.250 nan 0.000 0.437 126 A N 3.414 126.103 122.820 -0.218 0.000 2.431 126 A HA 0.388 4.708 4.320 0.000 0.000 0.318 126 A C -1.305 176.195 177.584 -0.140 0.000 1.330 126 A CA -0.631 51.339 52.037 -0.112 0.000 0.804 126 A CB -0.109 18.867 19.000 -0.040 0.000 1.135 126 A HN 0.636 nan 8.150 nan 0.000 0.483 127 Y N 1.451 121.775 120.300 0.041 0.000 2.220 127 Y HA 0.457 5.007 4.550 0.000 0.000 0.347 127 Y C 1.563 177.477 175.900 0.022 0.000 1.311 127 Y CA 1.009 59.124 58.100 0.025 0.000 1.593 127 Y CB 0.285 38.756 38.460 0.018 0.000 1.419 127 Y HN 1.311 nan 8.280 nan 0.000 0.614 128 G N -0.160 108.755 108.800 0.192 0.000 2.741 128 G HA2 -0.189 3.771 3.960 0.000 0.000 0.222 128 G HA3 -0.189 3.771 3.960 0.000 0.000 0.222 128 G C -0.391 174.551 174.900 0.070 0.000 1.364 128 G CA -0.562 44.602 45.100 0.107 0.000 0.866 128 G HN 1.245 nan 8.290 nan 0.000 0.555 129 S N -0.890 114.841 115.700 0.051 0.000 2.516 129 S HA 0.476 4.946 4.470 0.000 0.000 0.282 129 S C 1.210 175.833 174.600 0.039 0.000 1.286 129 S CA 1.022 59.246 58.200 0.040 0.000 1.066 129 S CB 0.966 64.186 63.200 0.034 0.000 0.884 129 S HN 2.208 nan 8.310 nan 0.000 0.491 130 T N 0.602 115.174 114.554 0.030 0.000 3.240 130 T HA 0.222 4.572 4.350 0.000 0.000 0.248 130 T C 0.223 174.940 174.700 0.027 0.000 0.929 130 T CA -0.705 61.409 62.100 0.024 0.000 0.939 130 T CB -1.137 67.738 68.868 0.012 0.000 1.114 130 T HN 0.793 nan 8.240 nan 0.000 0.558 131 N N 2.988 121.709 118.700 0.035 0.000 2.416 131 N HA 0.068 4.808 4.740 0.000 0.000 0.271 131 N C -1.079 174.458 175.510 0.046 0.000 1.245 131 N CA -1.731 51.345 53.050 0.044 0.000 0.940 131 N CB 1.069 39.585 38.487 0.049 0.000 1.175 131 N HN 0.114 nan 8.380 nan 0.000 0.483 132 P HA -0.287 nan 4.420 nan 0.000 0.214 132 P C 1.599 178.929 177.300 0.049 0.000 1.172 132 P CA 1.509 64.633 63.100 0.040 0.000 0.925 132 P CB -0.265 31.464 31.700 0.049 0.000 0.793 133 I N -3.111 117.522 120.570 0.105 0.000 2.730 133 I HA -0.230 3.940 4.170 0.000 0.000 0.266 133 I C 1.843 177.997 176.117 0.062 0.000 1.228 133 I CA 1.790 63.190 61.300 0.167 0.000 1.445 133 I CB -0.427 37.762 38.000 0.315 0.000 1.102 133 I HN -0.061 nan 8.210 nan 0.000 0.464 134 N N 0.635 119.357 118.700 0.037 0.000 2.591 134 N HA 0.003 4.743 4.740 0.000 0.000 0.200 134 N C 1.844 177.340 175.510 -0.024 0.000 1.040 134 N CA 1.213 54.279 53.050 0.027 0.000 0.911 134 N CB 0.235 38.778 38.487 0.094 0.000 1.259 134 N HN 0.263 nan 8.380 nan 0.000 0.438 135 V N 2.137 122.050 119.914 -0.003 0.000 2.250 135 V HA -0.256 3.865 4.120 0.000 0.000 0.253 135 V C 2.560 178.610 176.094 -0.073 0.000 1.065 135 V CA 2.104 64.393 62.300 -0.017 0.000 1.039 135 V CB -1.006 30.814 31.823 -0.005 0.000 0.647 135 V HN 0.205 nan 8.190 nan 0.000 0.446 136 V N 2.202 122.053 119.914 -0.106 0.000 2.233 136 V HA -0.320 3.800 4.120 0.000 0.000 0.247 136 V C 2.767 178.678 176.094 -0.305 0.000 1.050 136 V CA 2.763 64.961 62.300 -0.169 0.000 1.010 136 V CB -0.739 30.994 31.823 -0.149 0.000 0.637 136 V HN 0.741 nan 8.190 nan 0.000 0.444 137 R N 0.764 120.962 120.500 -0.503 0.000 2.241 137 R HA 0.021 4.361 4.340 0.000 0.000 0.224 137 R C 2.180 178.276 176.300 -0.339 0.000 1.101 137 R CA 1.405 57.111 56.100 -0.657 0.000 0.995 137 R CB -0.993 28.752 30.300 -0.925 0.000 0.870 137 R HN 0.570 nan 8.270 nan 0.000 0.463 138 A N 1.937 124.644 122.820 -0.189 0.000 1.873 138 A HA -0.185 4.135 4.320 0.000 0.000 0.215 138 A C 2.454 180.000 177.584 -0.062 0.000 1.186 138 A CA 1.958 53.962 52.037 -0.055 0.000 0.616 138 A CB -0.981 18.022 19.000 0.005 0.000 0.823 138 A HN 0.543 nan 8.150 nan 0.000 0.442 139 T N -1.270 113.233 114.554 -0.085 0.000 2.951 139 T HA -0.031 4.319 4.350 0.000 0.000 0.268 139 T C 1.779 176.428 174.700 -0.084 0.000 1.073 139 T CA 1.402 63.456 62.100 -0.076 0.000 1.134 139 T CB -0.589 68.234 68.868 -0.075 0.000 0.884 139 T HN 0.373 nan 8.240 nan 0.000 0.479 140 I N 1.263 121.764 120.570 -0.115 0.000 2.286 140 I HA -0.069 4.102 4.170 0.000 0.000 0.245 140 I C 2.498 178.579 176.117 -0.061 0.000 1.104 140 I CA 1.350 62.596 61.300 -0.091 0.000 1.397 140 I CB -0.492 37.431 38.000 -0.129 0.000 1.072 140 I HN 0.211 nan 8.210 nan 0.000 0.417 141 D N 1.294 121.653 120.400 -0.070 0.000 2.178 141 D HA -0.123 4.517 4.640 0.000 0.000 0.201 141 D C 2.118 178.409 176.300 -0.016 0.000 0.980 141 D CA 1.610 55.594 54.000 -0.025 0.000 0.842 141 D CB -0.094 40.703 40.800 -0.005 0.000 0.948 141 D HN 0.446 nan 8.370 nan 0.000 0.472 142 G N 1.099 109.880 108.800 -0.031 0.000 2.464 142 G HA2 -0.139 3.822 3.960 0.000 0.000 0.214 142 G HA3 -0.139 3.822 3.960 0.000 0.000 0.214 142 G C 1.092 175.959 174.900 -0.055 0.000 1.218 142 G CA -0.181 44.896 45.100 -0.038 0.000 0.794 142 G HN 0.228 nan 8.290 nan 0.000 0.542 143 L N 1.376 122.559 121.223 -0.066 0.000 2.597 143 L HA 0.125 4.465 4.340 0.000 0.000 0.261 143 L C 1.134 177.984 176.870 -0.034 0.000 1.389 143 L CA 0.326 55.128 54.840 -0.063 0.000 1.203 143 L CB 0.038 42.059 42.059 -0.063 0.000 1.401 143 L HN 0.321 nan 8.230 nan 0.000 0.443 144 E N -0.304 119.882 120.200 -0.022 0.000 1.669 144 E HA -0.032 4.318 4.350 0.000 0.000 0.205 144 E C 0.665 177.273 176.600 0.013 0.000 0.997 144 E CA 0.116 56.515 56.400 -0.001 0.000 1.175 144 E CB 0.180 29.882 29.700 0.003 0.000 4.216 144 E HN 0.478 nan 8.360 nan 0.000 0.831 145 N N 0.843 119.552 118.700 0.014 0.000 2.356 145 N HA 0.088 4.828 4.740 0.000 0.000 0.178 145 N C 1.228 176.788 175.510 0.084 0.000 1.075 145 N CA 0.224 53.299 53.050 0.041 0.000 0.889 145 N CB 0.092 38.604 38.487 0.042 0.000 0.999 145 N HN 0.355 nan 8.380 nan 0.000 0.464 146 M N 0.555 120.193 119.600 0.063 0.000 2.239 146 M HA 0.189 4.669 4.480 0.000 0.000 0.348 146 M C -0.657 175.742 176.300 0.166 0.000 1.239 146 M CA 0.351 55.750 55.300 0.165 0.000 1.114 146 M CB 0.476 33.043 32.600 -0.054 0.000 1.641 146 M HN -0.202 nan 8.290 nan 0.000 0.453 147 N N 2.561 121.396 118.700 0.226 0.000 2.430 147 N HA 0.240 4.980 4.740 0.000 0.000 0.292 147 N C -1.076 174.481 175.510 0.078 0.000 1.051 147 N CA -0.356 52.747 53.050 0.089 0.000 0.917 147 N CB 1.989 40.486 38.487 0.018 0.000 1.164 147 N HN 0.816 nan 8.380 nan 0.000 0.484 148 S N 1.663 117.389 115.700 0.044 0.000 2.565 148 S HA 0.230 4.700 4.470 0.000 0.000 0.276 148 S C -1.412 173.197 174.600 0.015 0.000 1.326 148 S CA -1.336 56.883 58.200 0.032 0.000 1.045 148 S CB 0.779 63.991 63.200 0.020 0.000 0.918 148 S HN 0.279 nan 8.310 nan 0.000 0.505 149 P HA -0.120 nan 4.420 nan 0.000 0.216 149 P C 1.154 178.453 177.300 -0.001 0.000 1.153 149 P CA 1.096 64.195 63.100 -0.001 0.000 0.858 149 P CB 0.060 31.762 31.700 0.003 0.000 0.789 150 E N -1.028 119.174 120.200 0.003 0.000 2.219 150 E HA -0.210 4.141 4.350 0.000 0.000 0.198 150 E C 1.835 178.436 176.600 0.002 0.000 0.998 150 E CA 1.120 57.522 56.400 0.002 0.000 0.818 150 E CB -0.552 29.151 29.700 0.004 0.000 0.741 150 E HN 0.373 nan 8.360 nan 0.000 0.477 151 M N 0.047 119.648 119.600 0.003 0.000 2.501 151 M HA -0.036 4.444 4.480 0.000 0.000 0.261 151 M C 1.699 177.997 176.300 -0.003 0.000 1.129 151 M CA 0.557 55.858 55.300 0.002 0.000 1.126 151 M CB 0.528 33.133 32.600 0.008 0.000 1.359 151 M HN -0.127 nan 8.290 nan 0.000 0.471 152 V N 0.547 120.456 119.914 -0.009 0.000 2.951 152 V HA 0.020 4.141 4.120 0.000 0.000 0.255 152 V C 2.535 178.621 176.094 -0.013 0.000 1.088 152 V CA 1.299 63.588 62.300 -0.018 0.000 1.109 152 V CB -1.186 30.617 31.823 -0.033 0.000 0.724 152 V HN 0.575 nan 8.190 nan 0.000 0.471 153 A N 0.558 123.372 122.820 -0.009 0.000 1.929 153 A HA 0.049 4.369 4.320 0.000 0.000 0.216 153 A C 2.434 180.015 177.584 -0.005 0.000 1.176 153 A CA 1.538 53.572 52.037 -0.007 0.000 0.628 153 A CB -0.604 18.394 19.000 -0.004 0.000 0.816 153 A HN 0.522 nan 8.150 nan 0.000 0.444 154 A N 0.523 123.341 122.820 -0.003 0.000 1.986 154 A HA -0.170 4.150 4.320 0.000 0.000 0.220 154 A C 1.598 179.180 177.584 -0.003 0.000 1.171 154 A CA 1.543 53.579 52.037 -0.002 0.000 0.640 154 A CB -0.493 18.507 19.000 -0.000 0.000 0.811 154 A HN 0.526 nan 8.150 nan 0.000 0.451 155 K N 0.560 120.957 120.400 -0.005 0.000 3.225 155 K HA 0.093 4.413 4.320 0.000 0.000 0.282 155 K C -0.106 176.490 176.600 -0.006 0.000 1.060 155 K CA 0.020 56.304 56.287 -0.006 0.000 1.186 155 K CB -0.029 32.465 32.500 -0.009 0.000 1.214 155 K HN 0.258 nan 8.250 nan 0.000 0.428 156 R N 0.042 120.539 120.500 -0.004 0.000 2.782 156 R HA 0.521 4.861 4.340 0.000 0.000 0.258 156 R C 0.481 176.780 176.300 -0.003 0.000 1.055 156 R CA -0.445 55.652 56.100 -0.004 0.000 1.065 156 R CB 1.828 32.126 30.300 -0.003 0.000 1.172 156 R HN 0.373 nan 8.270 nan 0.000 0.510 157 G N 0.102 108.900 108.800 -0.002 0.000 2.976 157 G HA2 0.566 4.526 3.960 0.000 0.000 0.276 157 G HA3 0.566 4.526 3.960 0.000 0.000 0.276 157 G C -1.161 173.739 174.900 -0.001 0.000 1.207 157 G CA -0.316 44.783 45.100 -0.002 0.000 0.803 157 G HN 0.301 nan 8.290 nan 0.000 0.572 158 K N 0.000 120.399 120.400 -0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543