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 2vhn_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.167 176.300 -0.221 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.318 0.000 0.988 1 M CB 0.000 32.264 32.600 -0.560 0.000 1.302 2 Y N 2.031 122.295 120.300 -0.061 0.000 2.151 2 Y HA 0.366 4.916 4.550 0.000 0.000 0.367 2 Y C 1.406 177.230 175.900 -0.127 0.000 1.247 2 Y CA -0.166 57.893 58.100 -0.069 0.000 1.655 2 Y CB -0.632 37.806 38.460 -0.038 0.000 1.401 2 Y HN 0.435 nan 8.280 nan 0.000 0.725 3 A N -0.401 122.463 122.820 0.073 0.000 2.407 3 A HA 0.485 4.805 4.320 0.000 0.000 0.257 3 A C 0.726 178.194 177.584 -0.194 0.000 1.131 3 A CA 1.137 53.051 52.037 -0.205 0.000 0.803 3 A CB -0.344 18.660 19.000 0.006 0.000 1.083 3 A HN 1.127 nan 8.150 nan 0.000 0.512 4 V N -5.284 114.451 119.914 -0.299 0.000 6.798 4 V HA 0.338 4.458 4.120 0.000 0.000 0.058 4 V C 0.664 176.854 176.094 0.160 0.000 0.817 4 V CA 0.014 62.273 62.300 -0.068 0.000 0.776 4 V CB -1.535 30.233 31.823 -0.091 0.000 1.390 4 V HN 1.883 nan 8.190 nan 0.000 0.690 5 F N 3.286 123.239 119.950 0.004 0.000 1.392 5 F HA -0.026 4.501 4.527 0.000 0.000 0.074 5 F C 0.301 176.163 175.800 0.103 0.000 0.151 5 F CA 1.300 59.397 58.000 0.161 0.000 0.301 5 F CB -0.111 39.185 39.000 0.494 0.000 0.716 5 F HN 1.080 nan 8.300 nan 0.000 0.662 6 Q N 1.301 121.021 119.800 -0.134 0.000 3.224 6 Q HA 0.604 4.944 4.340 0.000 0.000 0.357 6 Q C -0.358 175.299 176.000 -0.572 0.000 0.848 6 Q CA -0.160 55.472 55.803 -0.285 0.000 0.841 6 Q CB 1.625 30.304 28.738 -0.098 0.000 1.776 6 Q HN 1.367 nan 8.270 nan 0.000 0.406 7 S N -1.533 113.974 115.700 -0.323 0.000 3.092 7 S HA 0.162 4.632 4.470 0.000 0.000 0.852 7 S C 0.496 174.992 174.600 -0.174 0.000 0.620 7 S CA 1.187 59.227 58.200 -0.267 0.000 1.539 7 S CB -1.487 61.473 63.200 -0.399 0.000 1.051 7 S HN 1.979 nan 8.310 nan 0.000 0.830 8 G N 3.035 111.772 108.800 -0.106 0.000 2.347 8 G HA2 -0.008 3.952 3.960 0.000 0.000 0.247 8 G HA3 -0.008 3.952 3.960 0.000 0.000 0.247 8 G C 1.345 176.201 174.900 -0.075 0.000 1.037 8 G CA 1.179 46.232 45.100 -0.078 0.000 0.622 8 G HN 2.394 nan 8.290 nan 0.000 0.521 9 G N -0.749 107.995 108.800 -0.093 0.000 4.470 9 G HA2 0.515 4.475 3.960 0.000 0.000 0.220 9 G HA3 0.515 4.475 3.960 0.000 0.000 0.220 9 G C 0.137 174.986 174.900 -0.085 0.000 0.780 9 G CA 1.107 46.163 45.100 -0.073 0.000 0.977 9 G HN 2.289 nan 8.290 nan 0.000 0.749 10 K N -1.132 119.190 120.400 -0.131 0.000 1.004 10 K HA -0.023 4.297 4.320 0.000 0.000 0.819 10 K C -0.596 175.939 176.600 -0.109 0.000 2.144 10 K CA 1.315 57.520 56.287 -0.136 0.000 1.464 10 K CB -1.056 31.399 32.500 -0.074 0.000 2.730 10 K HN 1.438 nan 8.250 nan 0.000 0.209 11 Q N 0.698 120.455 119.800 -0.071 0.000 3.404 11 Q HA 0.271 4.611 4.340 0.000 0.000 0.168 11 Q C -2.214 173.757 176.000 -0.048 0.000 0.885 11 Q CA 0.048 55.816 55.803 -0.058 0.000 1.364 11 Q CB -0.167 28.512 28.738 -0.100 0.000 1.432 11 Q HN 0.696 nan 8.270 nan 0.000 0.656 12 H N 1.622 120.707 119.070 0.024 0.000 2.877 12 H HA 0.662 5.218 4.556 0.000 0.000 0.347 12 H C 0.021 175.372 175.328 0.038 0.000 1.042 12 H CA -0.540 55.542 56.048 0.057 0.000 1.276 12 H CB 1.183 31.011 29.762 0.111 0.000 1.681 12 H HN 0.552 nan 8.280 nan 0.000 0.521 13 R N 2.060 122.745 120.500 0.309 0.000 2.540 13 R HA 0.134 4.474 4.340 0.000 0.000 0.273 13 R C -0.570 175.838 176.300 0.180 0.000 0.937 13 R CA 0.120 56.319 56.100 0.165 0.000 1.127 13 R CB 0.869 31.210 30.300 0.068 0.000 1.745 13 R HN 0.207 nan 8.270 nan 0.000 0.485 14 V N -1.340 118.759 119.914 0.308 0.000 3.267 14 V HA 0.631 4.751 4.120 0.000 0.000 0.317 14 V C 0.533 176.832 176.094 0.342 0.000 1.131 14 V CA -0.533 61.907 62.300 0.234 0.000 1.031 14 V CB 1.917 33.814 31.823 0.124 0.000 1.159 14 V HN 0.092 nan 8.190 nan 0.000 0.454 15 S N -1.040 114.784 115.700 0.207 0.000 2.842 15 S HA 0.103 4.573 4.470 0.000 0.000 0.240 15 S C 0.962 175.603 174.600 0.070 0.000 0.987 15 S CA 0.173 58.447 58.200 0.123 0.000 1.166 15 S CB 0.174 63.401 63.200 0.046 0.000 0.942 15 S HN 0.859 nan 8.310 nan 0.000 0.403 16 E N 1.475 121.710 120.200 0.059 0.000 2.526 16 E HA 0.391 4.741 4.350 0.000 0.000 0.208 16 E C 0.750 177.364 176.600 0.024 0.000 0.997 16 E CA 0.076 56.491 56.400 0.025 0.000 0.961 16 E CB 1.004 30.717 29.700 0.022 0.000 1.030 16 E HN 0.411 nan 8.360 nan 0.000 0.483 17 G N 0.666 109.491 108.800 0.042 0.000 2.820 17 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 17 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 17 G C -0.930 173.990 174.900 0.033 0.000 1.323 17 G CA -0.656 44.461 45.100 0.028 0.000 1.055 17 G HN -0.014 nan 8.290 nan 0.000 0.520 18 Q N -1.204 118.605 119.800 0.015 0.000 2.351 18 Q HA 0.742 5.082 4.340 0.000 0.000 0.273 18 Q C -0.476 175.521 176.000 -0.005 0.000 1.077 18 Q CA -0.947 54.863 55.803 0.012 0.000 0.843 18 Q CB 2.000 30.740 28.738 0.005 0.000 1.367 18 Q HN 0.694 nan 8.270 nan 0.000 0.449 19 T N -2.885 111.663 114.554 -0.009 0.000 2.864 19 T HA 0.710 5.060 4.350 0.000 0.000 0.299 19 T C -0.705 173.994 174.700 -0.002 0.000 1.166 19 T CA -0.944 61.138 62.100 -0.030 0.000 1.007 19 T CB 0.998 69.810 68.868 -0.093 0.000 1.219 19 T HN 0.673 nan 8.240 nan 0.000 0.506 20 V N 0.916 120.824 119.914 -0.010 0.000 2.394 20 V HA 0.769 4.889 4.120 0.000 0.000 0.282 20 V C -0.020 176.066 176.094 -0.012 0.000 1.031 20 V CA -1.014 61.292 62.300 0.010 0.000 0.881 20 V CB 0.742 32.572 31.823 0.013 0.000 0.982 20 V HN 0.831 nan 8.190 nan 0.000 0.451 21 R N 2.817 123.324 120.500 0.011 0.000 2.732 21 R HA 0.606 4.946 4.340 0.000 0.000 0.278 21 R C 1.020 177.327 176.300 0.011 0.000 0.976 21 R CA -0.831 55.257 56.100 -0.020 0.000 0.963 21 R CB 1.951 32.229 30.300 -0.036 0.000 1.150 21 R HN 0.838 nan 8.270 nan 0.000 0.478 22 L N -0.131 121.087 121.223 -0.008 0.000 2.270 22 L HA -0.353 3.987 4.340 0.000 0.000 0.250 22 L C 1.459 178.379 176.870 0.082 0.000 1.104 22 L CA 2.240 57.102 54.840 0.037 0.000 0.833 22 L CB -0.557 41.517 42.059 0.025 0.000 0.963 22 L HN 0.796 nan 8.230 nan 0.000 0.432 23 E N -0.964 119.276 120.200 0.066 0.000 2.597 23 E HA -0.007 4.343 4.350 0.000 0.000 0.256 23 E C -0.679 175.951 176.600 0.049 0.000 1.120 23 E CA 0.403 56.846 56.400 0.072 0.000 1.824 23 E CB 0.537 30.280 29.700 0.071 0.000 3.035 23 E HN 0.524 nan 8.360 nan 0.000 1.045 24 K N 2.275 122.694 120.400 0.032 0.000 5.095 24 K HA -0.181 4.139 4.320 0.000 0.000 0.311 24 K C 0.144 176.744 176.600 0.000 0.000 0.785 24 K CA 0.570 56.866 56.287 0.014 0.000 0.935 24 K CB -1.340 31.170 32.500 0.017 0.000 1.912 24 K HN 0.176 nan 8.250 nan 0.000 0.396 25 L N 3.074 124.297 121.223 0.001 0.000 2.777 25 L HA 0.028 4.368 4.340 0.000 0.000 0.244 25 L C 0.743 177.597 176.870 -0.025 0.000 1.235 25 L CA 0.624 55.460 54.840 -0.006 0.000 1.062 25 L CB -0.310 41.754 42.059 0.009 0.000 1.340 25 L HN 0.432 nan 8.230 nan 0.000 0.439 26 D N -0.113 120.264 120.400 -0.039 0.000 2.403 26 D HA -0.122 4.518 4.640 0.000 0.000 0.227 26 D C 0.966 177.211 176.300 -0.090 0.000 0.995 26 D CA 0.269 54.234 54.000 -0.058 0.000 0.928 26 D CB 0.014 40.777 40.800 -0.062 0.000 0.887 26 D HN 0.402 nan 8.370 nan 0.000 0.529 27 I N -1.659 118.856 120.570 -0.093 0.000 8.913 27 I HA -0.201 3.969 4.170 0.000 0.000 0.213 27 I C 0.035 176.020 176.117 -0.221 0.000 1.865 27 I CA 0.430 61.662 61.300 -0.112 0.000 2.037 27 I CB -0.256 37.697 38.000 -0.078 0.000 3.921 27 I HN 0.110 nan 8.210 nan 0.000 0.169 28 A N 2.713 125.378 122.820 -0.257 0.000 2.458 28 A HA 0.418 4.738 4.320 0.000 0.000 0.152 28 A C 0.483 177.932 177.584 -0.225 0.000 1.790 28 A CA 1.792 53.537 52.037 -0.486 0.000 1.327 28 A CB -0.366 17.981 19.000 -1.089 0.000 1.572 28 A HN 2.190 nan 8.150 nan 0.000 0.416 29 T N -2.662 111.875 114.554 -0.029 0.000 0.543 29 T HA -0.111 4.239 4.350 0.000 0.000 0.774 29 T C 1.736 176.605 174.700 0.281 0.000 0.992 29 T CA 1.517 63.689 62.100 0.121 0.000 4.076 29 T CB -1.628 67.273 68.868 0.054 0.000 2.302 29 T HN 1.954 nan 8.240 nan 0.000 0.398 30 G N 1.072 109.972 108.800 0.166 0.000 2.806 30 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 30 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 30 G C 0.505 175.513 174.900 0.181 0.000 1.331 30 G CA 1.295 46.480 45.100 0.140 0.000 0.807 30 G HN 1.092 nan 8.290 nan 0.000 0.644 31 E N 0.563 120.853 120.200 0.150 0.000 2.331 31 E HA 0.302 4.652 4.350 0.000 0.000 0.272 31 E C 1.277 178.025 176.600 0.246 0.000 1.036 31 E CA 0.132 56.635 56.400 0.171 0.000 0.864 31 E CB 1.140 30.904 29.700 0.107 0.000 1.035 31 E HN 0.420 nan 8.360 nan 0.000 0.408 32 T N 0.030 114.808 114.554 0.373 0.000 5.190 32 T HA 0.079 4.429 4.350 0.000 0.000 0.444 32 T C 0.653 175.435 174.700 0.137 0.000 0.994 32 T CA 0.068 62.465 62.100 0.495 0.000 0.953 32 T CB 0.390 69.752 68.868 0.823 0.000 1.333 32 T HN 0.315 nan 8.240 nan 0.000 0.430 33 V N -1.449 118.501 119.914 0.061 0.000 3.195 33 V HA 0.361 4.481 4.120 0.000 0.000 0.311 33 V C -1.662 174.211 176.094 -0.367 0.000 1.669 33 V CA -0.950 61.169 62.300 -0.302 0.000 0.971 33 V CB 1.484 32.987 31.823 -0.532 0.000 1.007 33 V HN 0.992 nan 8.190 nan 0.000 0.485 34 E N 1.321 121.274 120.200 -0.411 0.000 2.200 34 E HA 0.366 4.716 4.350 0.000 0.000 0.283 34 E C -1.644 174.738 176.600 -0.364 0.000 1.015 34 E CA 0.020 56.298 56.400 -0.205 0.000 0.819 34 E CB 1.262 30.899 29.700 -0.104 0.000 1.081 34 E HN 0.471 nan 8.360 nan 0.000 0.397 35 F N 1.412 121.364 119.950 0.003 0.000 2.438 35 F HA 0.278 4.805 4.527 -0.000 0.000 0.315 35 F C 0.829 176.640 175.800 0.017 0.000 1.258 35 F CA -0.719 57.289 58.000 0.014 0.000 1.180 35 F CB 0.550 39.552 39.000 0.003 0.000 1.412 35 F HN 0.448 nan 8.300 nan 0.000 0.544 36 A N 2.530 125.419 122.820 0.115 0.000 2.609 36 A HA 0.299 4.619 4.320 0.000 0.000 0.232 36 A C 0.332 178.023 177.584 0.178 0.000 1.041 36 A CA 0.535 52.638 52.037 0.110 0.000 0.753 36 A CB -0.213 18.831 19.000 0.073 0.000 0.966 36 A HN 0.807 nan 8.150 nan 0.000 0.510 37 E N -0.585 119.703 120.200 0.147 0.000 4.101 37 E HA 0.356 4.706 4.350 0.000 0.000 0.390 37 E C -1.026 175.627 176.600 0.089 0.000 1.063 37 E CA -0.551 55.975 56.400 0.209 0.000 0.740 37 E CB -1.096 28.622 29.700 0.031 0.000 1.257 37 E HN 0.983 nan 8.360 nan 0.000 0.535 38 V N 1.346 121.332 119.914 0.120 0.000 2.850 38 V HA 0.437 4.557 4.120 0.000 0.000 0.315 38 V C 1.246 177.368 176.094 0.047 0.000 1.064 38 V CA -1.166 61.170 62.300 0.060 0.000 0.979 38 V CB 1.625 33.481 31.823 0.056 0.000 1.039 38 V HN 0.834 nan 8.190 nan 0.000 0.452 39 L N 2.050 123.283 121.223 0.017 0.000 2.633 39 L HA -0.002 4.338 4.340 0.000 0.000 0.235 39 L C 2.292 179.170 176.870 0.014 0.000 1.163 39 L CA 0.898 55.740 54.840 0.004 0.000 0.859 39 L CB -0.164 41.891 42.059 -0.006 0.000 0.973 39 L HN 0.933 nan 8.230 nan 0.000 0.451 40 M N -0.350 119.267 119.600 0.028 0.000 2.521 40 M HA -0.186 4.294 4.480 0.000 0.000 0.260 40 M C 0.741 177.044 176.300 0.004 0.000 1.068 40 M CA 1.078 56.396 55.300 0.029 0.000 1.060 40 M CB -0.113 32.512 32.600 0.041 0.000 1.398 40 M HN 0.089 nan 8.290 nan 0.000 0.473 41 I N 2.293 122.867 120.570 0.006 0.000 2.919 41 I HA -0.095 4.075 4.170 0.000 0.000 0.299 41 I C 0.635 176.664 176.117 -0.145 0.000 1.221 41 I CA -0.140 61.138 61.300 -0.037 0.000 1.424 41 I CB 0.198 38.199 38.000 0.002 0.000 1.358 41 I HN 0.323 nan 8.210 nan 0.000 0.551 42 A N 7.527 130.146 122.820 -0.334 0.000 3.033 42 A HA 0.182 4.502 4.320 0.000 0.000 0.250 42 A C 0.450 177.587 177.584 -0.745 0.000 1.633 42 A CA -0.162 51.346 52.037 -0.882 0.000 1.290 42 A CB -1.202 16.873 19.000 -1.542 0.000 1.048 42 A HN 0.780 nan 8.150 nan 0.000 0.648 43 N N 0.795 119.323 118.700 -0.287 0.000 2.518 43 N HA 0.258 4.998 4.740 0.000 0.000 0.254 43 N C 0.098 175.598 175.510 -0.017 0.000 0.979 43 N CA -0.128 52.847 53.050 -0.124 0.000 0.930 43 N CB 1.581 40.032 38.487 -0.061 0.000 1.152 43 N HN 0.382 nan 8.380 nan 0.000 0.505 44 G N 1.562 110.393 108.800 0.052 0.000 3.343 44 G HA2 0.042 4.002 3.960 0.000 0.000 0.264 44 G HA3 0.042 4.002 3.960 0.000 0.000 0.264 44 G C 0.521 175.468 174.900 0.077 0.000 0.884 44 G CA 0.030 45.186 45.100 0.093 0.000 1.916 44 G HN 0.603 nan 8.290 nan 0.000 0.618 45 E N -0.220 120.019 120.200 0.066 0.000 3.387 45 E HA 0.113 4.463 4.350 0.000 0.000 0.200 45 E C 0.775 177.429 176.600 0.090 0.000 1.248 45 E CA 0.039 56.499 56.400 0.100 0.000 1.240 45 E CB 0.429 30.203 29.700 0.122 0.000 2.409 45 E HN 0.136 nan 8.360 nan 0.000 0.533 46 E N -0.324 119.911 120.200 0.059 0.000 3.242 46 E HA -0.282 4.068 4.350 0.000 0.000 0.415 46 E C 0.844 177.342 176.600 -0.170 0.000 1.511 46 E CA 1.871 58.247 56.400 -0.040 0.000 1.206 46 E CB -1.590 28.083 29.700 -0.045 0.000 1.484 46 E HN 0.306 nan 8.360 nan 0.000 0.468 47 V N 0.930 120.753 119.914 -0.152 0.000 6.981 47 V HA 0.194 4.314 4.120 0.000 0.000 0.267 47 V C 1.498 177.566 176.094 -0.044 0.000 1.691 47 V CA 0.812 62.959 62.300 -0.254 0.000 0.587 47 V CB 0.740 32.427 31.823 -0.227 0.000 1.625 47 V HN 0.462 nan 8.190 nan 0.000 0.354 48 K N 0.630 121.011 120.400 -0.032 0.000 2.155 48 K HA 0.150 4.470 4.320 0.000 0.000 0.203 48 K C 0.807 177.422 176.600 0.025 0.000 1.052 48 K CA 1.456 57.757 56.287 0.023 0.000 0.948 48 K CB -0.221 32.284 32.500 0.009 0.000 0.728 48 K HN 0.651 nan 8.250 nan 0.000 0.448 49 I N -2.240 118.333 120.570 0.006 0.000 2.677 49 I HA 0.305 4.475 4.170 0.000 0.000 0.305 49 I C 1.018 177.148 176.117 0.023 0.000 0.988 49 I CA -0.818 60.489 61.300 0.012 0.000 1.260 49 I CB 1.056 39.056 38.000 0.001 0.000 1.410 49 I HN -0.076 nan 8.210 nan 0.000 0.523 50 G N 2.946 111.764 108.800 0.030 0.000 2.751 50 G HA2 0.369 4.329 3.960 0.000 0.000 0.142 50 G HA3 0.369 4.329 3.960 0.000 0.000 0.142 50 G C 0.036 174.960 174.900 0.040 0.000 1.783 50 G CA 0.290 45.416 45.100 0.043 0.000 1.018 50 G HN 1.007 nan 8.290 nan 0.000 0.474 51 V N 0.682 120.628 119.914 0.053 0.000 2.793 51 V HA -0.040 4.080 4.120 0.000 0.000 0.393 51 V C -2.271 173.879 176.094 0.094 0.000 0.742 51 V CA -0.512 61.821 62.300 0.055 0.000 1.909 51 V CB 0.507 32.346 31.823 0.027 0.000 2.412 51 V HN 0.663 nan 8.190 nan 0.000 0.477 52 P HA 0.375 nan 4.420 nan 0.000 0.342 52 P C -0.068 177.426 177.300 0.322 0.000 1.369 52 P CA -0.019 63.242 63.100 0.269 0.000 0.800 52 P CB 0.523 32.336 31.700 0.188 0.000 1.884 53 F N -0.849 119.112 119.950 0.018 0.000 2.404 53 F HA 0.253 4.780 4.527 -0.000 0.000 0.358 53 F C 0.170 175.982 175.800 0.021 0.000 1.120 53 F CA -0.729 57.283 58.000 0.022 0.000 1.144 53 F CB 0.266 39.277 39.000 0.019 0.000 1.133 53 F HN -0.134 nan 8.300 nan 0.000 0.495 54 V N 2.799 122.776 119.914 0.105 0.000 5.999 54 V HA -0.292 3.828 4.120 0.000 0.000 0.275 54 V C -0.011 176.123 176.094 0.067 0.000 0.606 54 V CA 0.329 62.672 62.300 0.072 0.000 0.836 54 V CB -1.653 30.220 31.823 0.084 0.000 0.869 54 V HN 0.824 nan 8.190 nan 0.000 0.497 55 D N 1.697 122.126 120.400 0.048 0.000 2.252 55 D HA 0.596 5.236 4.640 0.000 0.000 0.289 55 D C 1.189 177.505 176.300 0.027 0.000 1.161 55 D CA 0.815 54.839 54.000 0.039 0.000 1.060 55 D CB 0.266 41.084 40.800 0.030 0.000 1.143 55 D HN 0.497 nan 8.370 nan 0.000 0.519 56 G N -1.781 107.029 108.800 0.017 0.000 3.022 56 G HA2 0.360 4.320 3.960 0.000 0.000 0.157 56 G HA3 0.360 4.320 3.960 0.000 0.000 0.157 56 G C 0.238 175.141 174.900 0.006 0.000 1.691 56 G CA 0.348 45.455 45.100 0.011 0.000 1.079 56 G HN 0.844 nan 8.290 nan 0.000 0.549 57 G N -1.609 107.191 108.800 -0.001 0.000 2.386 57 G HA2 0.087 4.047 3.960 0.000 0.000 0.295 57 G HA3 0.087 4.047 3.960 0.000 0.000 0.295 57 G C 0.011 174.913 174.900 0.003 0.000 0.979 57 G CA 0.450 45.547 45.100 -0.005 0.000 1.193 57 G HN 1.512 nan 8.290 nan 0.000 0.508 58 V N 3.307 123.225 119.914 0.007 0.000 2.318 58 V HA 0.596 4.716 4.120 0.000 0.000 0.271 58 V C 1.172 177.272 176.094 0.011 0.000 1.030 58 V CA 0.012 62.319 62.300 0.012 0.000 0.844 58 V CB 0.234 32.065 31.823 0.014 0.000 1.015 58 V HN 0.970 nan 8.190 nan 0.000 0.460 59 I N 3.909 124.487 120.570 0.014 0.000 5.447 59 I HA -0.174 3.996 4.170 0.000 0.000 0.154 59 I C 0.899 177.022 176.117 0.011 0.000 1.813 59 I CA 1.610 62.918 61.300 0.013 0.000 2.037 59 I CB -2.208 35.798 38.000 0.011 0.000 3.343 59 I HN 0.858 nan 8.210 nan 0.000 0.169 60 K N -0.023 120.381 120.400 0.006 0.000 2.873 60 K HA 0.538 4.858 4.320 0.000 0.000 0.241 60 K C 1.396 177.990 176.600 -0.011 0.000 1.985 60 K CA 1.053 57.339 56.287 -0.001 0.000 1.171 60 K CB 0.220 32.717 32.500 -0.005 0.000 2.288 60 K HN 0.254 nan 8.250 nan 0.000 0.422 61 A N 0.814 123.624 122.820 -0.017 0.000 3.669 61 A HA -0.348 3.972 4.320 0.000 0.000 0.348 61 A C -0.087 177.465 177.584 -0.053 0.000 1.734 61 A CA 2.445 54.465 52.037 -0.028 0.000 0.908 61 A CB -1.785 17.204 19.000 -0.018 0.000 1.468 61 A HN 0.705 nan 8.150 nan 0.000 0.604 62 E N -1.627 118.530 120.200 -0.071 0.000 2.383 62 E HA 0.763 5.113 4.350 0.000 0.000 0.275 62 E C -0.696 175.834 176.600 -0.116 0.000 0.918 62 E CA -0.419 55.913 56.400 -0.114 0.000 0.764 62 E CB 2.024 31.619 29.700 -0.176 0.000 1.252 62 E HN 1.291 nan 8.360 nan 0.000 0.449 63 V N 1.557 121.399 119.914 -0.120 0.000 3.166 63 V HA 0.837 4.957 4.120 0.000 0.000 0.317 63 V C -1.300 174.673 176.094 -0.202 0.000 1.136 63 V CA -0.504 61.738 62.300 -0.096 0.000 1.035 63 V CB 2.043 33.846 31.823 -0.034 0.000 1.110 63 V HN 0.711 nan 8.190 nan 0.000 0.450 64 V N 2.368 122.108 119.914 -0.290 0.000 2.950 64 V HA 0.864 4.984 4.120 0.000 0.000 0.295 64 V C -0.009 175.461 176.094 -1.039 0.000 1.297 64 V CA 0.075 62.089 62.300 -0.476 0.000 0.962 64 V CB 1.429 33.032 31.823 -0.367 0.000 1.081 64 V HN 1.561 nan 8.190 nan 0.000 0.432 65 A N 4.442 126.872 122.820 -0.650 0.000 2.404 65 A HA 0.735 5.055 4.320 0.000 0.000 0.258 65 A C 0.240 177.532 177.584 -0.488 0.000 1.644 65 A CA 1.168 52.849 52.037 -0.594 0.000 0.847 65 A CB -0.146 18.715 19.000 -0.232 0.000 1.473 65 A HN 2.557 nan 8.150 nan 0.000 0.602 66 H N -3.635 115.344 119.070 -0.151 0.000 3.091 66 H HA 0.431 4.987 4.556 -0.000 0.000 0.298 66 H C -0.167 175.220 175.328 0.098 0.000 1.313 66 H CA 0.170 56.276 56.048 0.098 0.000 1.638 66 H CB -0.262 29.761 29.762 0.436 0.000 2.329 66 H HN 0.976 nan 8.280 nan 0.000 0.409 67 G N 3.141 111.686 108.800 -0.425 0.000 2.580 67 G HA2 0.106 4.066 3.960 0.000 0.000 0.225 67 G HA3 0.106 4.066 3.960 0.000 0.000 0.225 67 G C 0.833 175.452 174.900 -0.467 0.000 1.521 67 G CA -0.241 44.635 45.100 -0.374 0.000 1.068 67 G HN 0.699 nan 8.290 nan 0.000 0.564 68 R N -0.621 119.783 120.500 -0.161 0.000 2.171 68 R HA -0.121 4.219 4.340 0.000 0.000 0.232 68 R C 1.961 178.288 176.300 0.045 0.000 1.116 68 R CA 2.427 58.497 56.100 -0.051 0.000 0.901 68 R CB -0.603 29.700 30.300 0.005 0.000 0.850 68 R HN 0.860 nan 8.270 nan 0.000 0.431 69 G N -1.682 107.200 108.800 0.137 0.000 2.672 69 G HA2 -0.106 3.854 3.960 0.000 0.000 0.197 69 G HA3 -0.106 3.854 3.960 0.000 0.000 0.197 69 G C -0.134 174.884 174.900 0.198 0.000 0.995 69 G CA 0.152 45.446 45.100 0.323 0.000 0.754 69 G HN 0.438 nan 8.290 nan 0.000 0.505 70 E N -1.264 119.021 120.200 0.141 0.000 1.933 70 E HA 0.700 5.050 4.350 0.000 0.000 0.195 70 E C -1.255 175.416 176.600 0.119 0.000 1.449 70 E CA -1.007 55.470 56.400 0.128 0.000 0.963 70 E CB 0.893 30.661 29.700 0.114 0.000 1.872 70 E HN 0.111 nan 8.360 nan 0.000 0.557 71 K N -0.077 120.399 120.400 0.126 0.000 4.260 71 K HA 0.014 4.334 4.320 0.000 0.000 0.975 71 K C -1.186 175.511 176.600 0.162 0.000 1.500 71 K CA -0.074 56.279 56.287 0.110 0.000 1.221 71 K CB -1.190 31.358 32.500 0.079 0.000 3.284 71 K HN 0.373 nan 8.250 nan 0.000 0.185 72 V N 1.712 121.700 119.914 0.124 0.000 3.441 72 V HA 0.476 4.596 4.120 0.000 0.000 0.300 72 V C 0.280 176.481 176.094 0.178 0.000 1.091 72 V CA 0.450 62.855 62.300 0.176 0.000 1.099 72 V CB 1.142 32.919 31.823 -0.076 0.000 1.138 72 V HN 0.720 nan 8.190 nan 0.000 0.471 73 K N 1.661 122.208 120.400 0.246 0.000 2.495 73 K HA 0.632 4.952 4.320 0.000 0.000 0.268 73 K C -1.216 175.470 176.600 0.143 0.000 1.008 73 K CA -0.415 55.985 56.287 0.189 0.000 0.882 73 K CB 1.875 34.511 32.500 0.226 0.000 1.443 73 K HN 0.606 nan 8.250 nan 0.000 0.447 74 I N 1.118 121.736 120.570 0.081 0.000 2.646 74 I HA 0.602 4.772 4.170 0.000 0.000 0.299 74 I C -1.201 174.920 176.117 0.006 0.000 1.036 74 I CA -0.853 60.470 61.300 0.039 0.000 1.074 74 I CB 1.522 39.524 38.000 0.003 0.000 1.258 74 I HN 0.422 nan 8.210 nan 0.000 0.430 75 V N 2.775 122.657 119.914 -0.053 0.000 5.650 75 V HA 0.079 4.199 4.120 0.000 0.000 0.365 75 V C -0.220 175.682 176.094 -0.321 0.000 1.221 75 V CA -0.694 61.510 62.300 -0.159 0.000 2.052 75 V CB -1.174 30.594 31.823 -0.091 0.000 0.128 75 V HN 0.880 nan 8.190 nan 0.000 0.459 76 K N 0.703 120.905 120.400 -0.331 0.000 2.183 76 K HA 0.790 5.110 4.320 0.000 0.000 0.218 76 K C 0.126 176.632 176.600 -0.157 0.000 1.025 76 K CA 1.407 57.566 56.287 -0.214 0.000 0.944 76 K CB 0.277 32.714 32.500 -0.107 0.000 0.936 76 K HN 0.379 nan 8.250 nan 0.000 0.460 77 F N -1.460 118.555 119.950 0.107 0.000 2.184 77 F HA -0.020 4.507 4.527 0.000 0.000 0.318 77 F C -0.934 175.040 175.800 0.291 0.000 0.731 77 F CA -0.760 57.393 58.000 0.255 0.000 0.912 77 F CB -0.279 39.022 39.000 0.503 0.000 4.134 77 F HN 0.067 nan 8.300 nan 0.000 0.137 78 R N 0.656 121.618 120.500 0.770 0.000 3.854 78 R HA 0.561 4.901 4.340 0.000 0.000 0.268 78 R C -1.762 174.669 176.300 0.218 0.000 0.968 78 R CA -0.819 55.559 56.100 0.463 0.000 0.976 78 R CB 2.138 32.577 30.300 0.231 0.000 1.286 78 R HN 0.859 nan 8.270 nan 0.000 0.567 79 R N 1.615 122.198 120.500 0.137 0.000 2.765 79 R HA 0.358 4.698 4.340 0.000 0.000 0.277 79 R C -0.971 175.351 176.300 0.036 0.000 1.028 79 R CA 0.022 56.145 56.100 0.039 0.000 0.860 79 R CB 1.310 31.577 30.300 -0.055 0.000 1.270 79 R HN 0.854 nan 8.270 nan 0.000 0.484 80 R N 1.119 121.634 120.500 0.025 0.000 2.458 80 R HA -0.057 4.283 4.340 0.000 0.000 0.039 80 R C -0.543 175.801 176.300 0.072 0.000 0.512 80 R CA 0.853 56.979 56.100 0.044 0.000 0.900 80 R CB -0.746 29.589 30.300 0.058 0.000 0.866 80 R HN 0.723 nan 8.270 nan 0.000 0.569 81 K N 0.261 120.699 120.400 0.064 0.000 2.449 81 K HA -0.318 4.002 4.320 0.000 0.000 0.110 81 K C 0.466 177.171 176.600 0.176 0.000 1.308 81 K CA 2.231 58.580 56.287 0.103 0.000 0.716 81 K CB -1.074 31.475 32.500 0.082 0.000 0.474 81 K HN 0.444 nan 8.250 nan 0.000 1.048 82 H N -0.298 118.850 119.070 0.130 0.000 2.577 82 H HA 0.246 4.802 4.556 0.000 0.000 0.306 82 H C -0.962 174.489 175.328 0.206 0.000 1.109 82 H CA -0.461 55.663 56.048 0.127 0.000 1.063 82 H CB -0.430 29.383 29.762 0.084 0.000 1.535 82 H HN 0.334 nan 8.280 nan 0.000 0.532 83 Y N 1.273 121.498 120.300 -0.126 0.000 2.650 83 Y HA 0.219 4.769 4.550 0.000 0.000 0.343 83 Y C 0.506 176.314 175.900 -0.154 0.000 1.078 83 Y CA -1.010 56.990 58.100 -0.167 0.000 1.356 83 Y CB -0.203 38.208 38.460 -0.083 0.000 1.204 83 Y HN 0.169 nan 8.280 nan 0.000 0.508 84 R N 4.190 124.566 120.500 -0.207 0.000 4.082 84 R HA -0.219 4.121 4.340 0.000 0.000 0.210 84 R C 0.232 176.519 176.300 -0.022 0.000 0.488 84 R CA 0.925 56.951 56.100 -0.124 0.000 0.946 84 R CB -0.512 29.701 30.300 -0.144 0.000 0.976 84 R HN 0.709 nan 8.270 nan 0.000 0.301 85 K N 1.512 121.921 120.400 0.015 0.000 6.698 85 K HA -0.389 3.931 4.320 0.000 0.000 0.574 85 K C -0.595 176.032 176.600 0.045 0.000 2.574 85 K CA 1.527 57.836 56.287 0.037 0.000 2.016 85 K CB 0.061 32.580 32.500 0.031 0.000 1.967 85 K HN 0.728 nan 8.250 nan 0.000 0.324 86 Q N 0.471 120.300 119.800 0.049 0.000 2.555 86 Q HA 0.237 4.577 4.340 0.000 0.000 0.409 86 Q C -0.539 175.492 176.000 0.051 0.000 0.669 86 Q CA -0.370 55.459 55.803 0.045 0.000 0.911 86 Q CB 0.590 29.352 28.738 0.040 0.000 1.845 86 Q HN 0.770 nan 8.270 nan 0.000 0.292 87 Q N -1.217 118.617 119.800 0.056 0.000 2.796 87 Q HA 0.644 4.984 4.340 0.000 0.000 0.178 87 Q C -0.048 176.026 176.000 0.123 0.000 1.063 87 Q CA 0.046 55.899 55.803 0.083 0.000 0.848 87 Q CB 0.535 29.326 28.738 0.087 0.000 3.016 87 Q HN 0.771 nan 8.270 nan 0.000 0.413 88 G N -1.583 107.333 108.800 0.194 0.000 3.812 88 G HA2 -0.026 3.934 3.960 0.000 0.000 0.149 88 G HA3 -0.026 3.934 3.960 0.000 0.000 0.149 88 G C 0.583 175.629 174.900 0.244 0.000 1.225 88 G CA 0.581 45.813 45.100 0.220 0.000 0.812 88 G HN 0.812 nan 8.290 nan 0.000 0.753 89 H N 1.265 120.376 119.070 0.069 0.000 1.452 89 H HA -0.366 4.190 4.556 0.000 0.000 0.090 89 H C 0.551 175.945 175.328 0.110 0.000 0.842 89 H CA 1.990 58.088 56.048 0.084 0.000 1.901 89 H CB -1.471 28.342 29.762 0.085 0.000 2.257 89 H HN 0.775 nan 8.280 nan 0.000 0.961 90 R N 1.312 121.126 120.500 -1.143 0.000 1.108 90 R HA -0.121 4.219 4.340 0.000 0.000 0.425 90 R C -0.392 175.897 176.300 -0.017 0.000 1.347 90 R CA 0.982 56.764 56.100 -0.531 0.000 1.080 90 R CB -0.773 29.377 30.300 -0.250 0.000 3.248 90 R HN 0.963 nan 8.270 nan 0.000 0.507 91 Q N 3.921 123.781 119.800 0.100 0.000 2.397 91 Q HA 0.697 5.037 4.340 0.000 0.000 0.275 91 Q C -1.084 175.070 176.000 0.257 0.000 1.090 91 Q CA -0.826 55.102 55.803 0.208 0.000 0.809 91 Q CB 1.643 30.549 28.738 0.279 0.000 1.362 91 Q HN 0.522 nan 8.270 nan 0.000 0.431 92 W N 2.041 123.377 121.300 0.061 0.000 3.207 92 W HA 0.818 5.478 4.660 -0.000 0.000 0.326 92 W C -1.717 174.885 176.519 0.139 0.000 1.190 92 W CA -1.466 55.917 57.345 0.064 0.000 1.011 92 W CB 0.601 30.062 29.460 0.001 0.000 1.511 92 W HN 0.650 nan 8.180 nan 0.000 0.606 93 F N 1.279 121.254 119.950 0.042 0.000 2.670 93 F HA 0.224 4.751 4.527 -0.000 0.000 0.332 93 F C 0.099 175.903 175.800 0.007 0.000 1.179 93 F CA -0.608 57.264 58.000 -0.213 0.000 1.076 93 F CB 1.659 40.567 39.000 -0.154 0.000 1.322 93 F HN 0.392 nan 8.300 nan 0.000 0.515 94 T N 0.935 115.503 114.554 0.023 0.000 2.784 94 T HA 0.270 4.620 4.350 0.000 0.000 0.291 94 T C -0.545 174.291 174.700 0.228 0.000 0.942 94 T CA -0.604 61.614 62.100 0.196 0.000 1.161 94 T CB 0.220 69.166 68.868 0.129 0.000 0.885 94 T HN 0.482 nan 8.240 nan 0.000 0.534 95 D N 1.950 122.467 120.400 0.195 0.000 2.256 95 D HA 0.345 4.985 4.640 0.000 0.000 0.246 95 D C -1.033 175.343 176.300 0.127 0.000 1.042 95 D CA -1.022 53.065 54.000 0.145 0.000 0.841 95 D CB 2.021 42.890 40.800 0.114 0.000 1.223 95 D HN 0.387 nan 8.370 nan 0.000 0.470 96 V N 3.549 123.532 119.914 0.116 0.000 2.350 96 V HA 0.133 4.253 4.120 0.000 0.000 0.285 96 V C 0.888 177.067 176.094 0.141 0.000 1.014 96 V CA -0.603 61.782 62.300 0.142 0.000 0.831 96 V CB 1.220 33.128 31.823 0.141 0.000 1.000 96 V HN 0.495 nan 8.190 nan 0.000 0.433 97 K N 4.278 124.761 120.400 0.138 0.000 2.001 97 K HA 0.159 4.479 4.320 0.000 0.000 0.221 97 K C -0.014 176.663 176.600 0.128 0.000 0.991 97 K CA 0.713 57.057 56.287 0.095 0.000 1.047 97 K CB -0.114 32.410 32.500 0.041 0.000 0.867 97 K HN 0.565 nan 8.250 nan 0.000 0.469 98 I N -0.608 120.029 120.570 0.113 0.000 6.880 98 I HA -0.229 3.941 4.170 0.000 0.000 0.144 98 I C 0.962 177.115 176.117 0.060 0.000 1.832 98 I CA 0.582 61.970 61.300 0.146 0.000 2.037 98 I CB -1.397 36.761 38.000 0.263 0.000 3.559 98 I HN 0.688 nan 8.210 nan 0.000 0.169 99 T N 3.215 117.768 114.554 -0.001 0.000 2.976 99 T HA 0.512 4.862 4.350 0.000 0.000 0.257 99 T C 0.910 175.597 174.700 -0.023 0.000 1.051 99 T CA 1.716 63.805 62.100 -0.018 0.000 1.141 99 T CB -0.192 68.651 68.868 -0.041 0.000 0.881 99 T HN 2.451 nan 8.240 nan 0.000 0.461 100 G N 0.579 109.321 108.800 -0.095 0.000 2.719 100 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 100 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 100 G C -0.816 173.991 174.900 -0.154 0.000 1.201 100 G CA -0.273 44.745 45.100 -0.137 0.000 0.768 100 G HN 0.933 nan 8.290 nan 0.000 0.629 101 I N 1.282 121.735 120.570 -0.194 0.000 2.531 101 I HA 0.572 4.742 4.170 0.000 0.000 0.283 101 I C 0.301 176.341 176.117 -0.129 0.000 1.083 101 I CA 0.175 61.388 61.300 -0.145 0.000 1.071 101 I CB 1.028 38.938 38.000 -0.152 0.000 1.210 101 I HN 1.589 nan 8.210 nan 0.000 0.450 102 S N 3.509 119.148 115.700 -0.101 0.000 3.488 102 S HA -0.122 4.348 4.470 0.000 0.000 0.855 102 S C -0.040 174.488 174.600 -0.119 0.000 1.215 102 S CA 0.626 58.769 58.200 -0.096 0.000 0.871 102 S CB -0.179 62.975 63.200 -0.077 0.000 0.571 102 S HN 1.063 nan 8.310 nan 0.000 0.285 103 A N 0.000 122.750 122.820 -0.116 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 51.965 52.037 -0.121 0.000 0.836 103 A CB 0.000 18.924 19.000 -0.128 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486