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 2vhm_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 0.000 176.404 176.300 0.174 0.000 1.140 1 M CA 0.000 55.403 55.300 0.171 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 Y N -0.421 119.858 120.300 -0.033 0.000 2.876 2 Y HA 0.957 5.507 4.550 -0.000 0.000 0.317 2 Y C -0.052 175.820 175.900 -0.046 0.000 1.369 2 Y CA -0.591 57.491 58.100 -0.030 0.000 1.101 2 Y CB 1.695 40.146 38.460 -0.015 0.000 1.346 2 Y HN 0.834 nan 8.280 nan 0.000 0.505 3 A N -0.310 122.583 122.820 0.121 0.000 2.515 3 A HA 0.852 5.172 4.320 -0.000 0.000 0.299 3 A C -1.891 175.729 177.584 0.061 0.000 1.179 3 A CA -0.455 51.593 52.037 0.017 0.000 0.656 3 A CB 1.606 20.539 19.000 -0.110 0.000 1.306 3 A HN 1.142 nan 8.150 nan 0.000 0.459 4 V N -0.423 119.525 119.914 0.057 0.000 2.825 4 V HA 0.556 4.676 4.120 -0.000 0.000 0.250 4 V C -2.372 173.975 176.094 0.421 0.000 1.755 4 V CA -0.208 62.225 62.300 0.222 0.000 0.875 4 V CB 1.289 33.209 31.823 0.161 0.000 1.280 4 V HN 2.042 nan 8.190 nan 0.000 0.477 5 F N 5.026 125.325 119.950 0.582 0.000 2.746 5 F HA 0.620 5.147 4.527 0.000 0.000 0.311 5 F C -0.200 175.640 175.800 0.067 0.000 1.135 5 F CA 0.277 58.527 58.000 0.415 0.000 0.954 5 F CB 1.850 41.093 39.000 0.405 0.000 1.276 5 F HN 0.750 nan 8.300 nan 0.000 0.440 6 Q N 1.731 121.032 119.800 -0.832 0.000 3.073 6 Q HA 0.621 4.961 4.340 -0.000 0.000 0.219 6 Q C -0.133 175.574 176.000 -0.489 0.000 1.167 6 Q CA 0.167 55.624 55.803 -0.576 0.000 0.334 6 Q CB 0.185 28.650 28.738 -0.455 0.000 5.769 6 Q HN 1.519 nan 8.270 nan 0.000 0.319 7 S N -2.523 112.957 115.700 -0.367 0.000 4.018 7 S HA 0.102 4.572 4.470 -0.000 0.000 0.314 7 S C 0.489 175.011 174.600 -0.130 0.000 1.088 7 S CA 0.661 58.750 58.200 -0.184 0.000 0.854 7 S CB -2.131 61.026 63.200 -0.072 0.000 0.847 7 S HN 1.979 nan 8.310 nan 0.000 0.558 8 G N -0.280 108.444 108.800 -0.126 0.000 3.131 8 G HA2 0.421 4.381 3.960 -0.000 0.000 0.198 8 G HA3 0.421 4.381 3.960 -0.000 0.000 0.198 8 G C 0.803 175.650 174.900 -0.089 0.000 1.435 8 G CA 0.479 45.523 45.100 -0.092 0.000 1.016 8 G HN 2.285 nan 8.290 nan 0.000 0.499 9 G N -0.361 108.366 108.800 -0.122 0.000 2.719 9 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 9 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 9 G C -0.449 174.366 174.900 -0.141 0.000 1.411 9 G CA -0.336 44.702 45.100 -0.103 0.000 0.991 9 G HN 0.313 nan 8.290 nan 0.000 0.509 10 K N 0.402 120.740 120.400 -0.104 0.000 3.077 10 K HA 0.078 4.398 4.320 -0.000 0.000 0.269 10 K C 0.873 177.434 176.600 -0.066 0.000 0.973 10 K CA -0.060 56.169 56.287 -0.096 0.000 1.162 10 K CB 0.114 32.589 32.500 -0.042 0.000 1.079 10 K HN 0.527 nan 8.250 nan 0.000 0.456 11 Q N -0.025 119.709 119.800 -0.111 0.000 2.296 11 Q HA 0.062 4.402 4.340 -0.000 0.000 0.263 11 Q C -0.207 175.747 176.000 -0.076 0.000 1.026 11 Q CA 0.962 56.725 55.803 -0.067 0.000 0.912 11 Q CB 0.307 28.999 28.738 -0.077 0.000 1.198 11 Q HN 0.521 nan 8.270 nan 0.000 0.407 12 H N 1.822 120.911 119.070 0.032 0.000 2.404 12 H HA 0.108 4.664 4.556 0.000 0.000 0.162 12 H C 0.933 176.287 175.328 0.045 0.000 0.897 12 H CA -0.268 55.808 56.048 0.047 0.000 0.739 12 H CB 0.401 30.212 29.762 0.082 0.000 0.777 12 H HN 0.540 nan 8.280 nan 0.000 0.452 13 R N 0.949 121.557 120.500 0.179 0.000 3.055 13 R HA -0.241 4.099 4.340 -0.000 0.000 0.544 13 R C 0.605 176.964 176.300 0.099 0.000 0.696 13 R CA 2.076 58.254 56.100 0.131 0.000 0.418 13 R CB -1.493 28.870 30.300 0.106 0.000 0.596 13 R HN 0.141 nan 8.270 nan 0.000 0.254 14 V N 0.366 120.313 119.914 0.056 0.000 3.708 14 V HA -0.161 3.959 4.120 -0.000 0.000 0.296 14 V C 1.894 177.908 176.094 -0.133 0.000 1.174 14 V CA 0.968 63.248 62.300 -0.034 0.000 1.296 14 V CB 0.198 32.002 31.823 -0.031 0.000 1.086 14 V HN 0.695 nan 8.190 nan 0.000 0.502 15 S N 0.451 115.986 115.700 -0.274 0.000 2.182 15 S HA -0.124 4.346 4.470 -0.000 0.000 0.193 15 S C 1.827 176.338 174.600 -0.148 0.000 1.427 15 S CA 0.981 59.015 58.200 -0.277 0.000 2.227 15 S CB -0.323 62.691 63.200 -0.310 0.000 0.324 15 S HN 1.051 nan 8.310 nan 0.000 0.355 16 E N 0.500 120.629 120.200 -0.119 0.000 2.028 16 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 16 E C 1.765 178.337 176.600 -0.047 0.000 0.988 16 E CA 1.594 57.949 56.400 -0.074 0.000 0.799 16 E CB -1.331 28.333 29.700 -0.060 0.000 0.755 16 E HN 1.073 nan 8.360 nan 0.000 0.447 17 G N 1.789 110.559 108.800 -0.050 0.000 2.328 17 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.256 17 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.256 17 G C 0.059 174.952 174.900 -0.012 0.000 1.014 17 G CA 0.783 45.864 45.100 -0.032 0.000 0.620 17 G HN 0.563 nan 8.290 nan 0.000 0.530 18 Q N -0.596 119.202 119.800 -0.004 0.000 2.499 18 Q HA -0.112 4.228 4.340 -0.000 0.000 0.262 18 Q C -0.400 175.606 176.000 0.010 0.000 1.328 18 Q CA 1.738 57.544 55.803 0.005 0.000 0.794 18 Q CB -2.459 26.279 28.738 -0.000 0.000 0.888 18 Q HN 1.554 nan 8.270 nan 0.000 0.305 19 T N 0.232 114.797 114.554 0.019 0.000 2.982 19 T HA 0.544 4.894 4.350 -0.000 0.000 0.321 19 T C 0.208 174.914 174.700 0.010 0.000 1.229 19 T CA -0.109 62.002 62.100 0.018 0.000 1.044 19 T CB 1.674 70.561 68.868 0.032 0.000 1.184 19 T HN 0.931 nan 8.240 nan 0.000 0.477 20 V N 3.478 123.389 119.914 -0.005 0.000 3.549 20 V HA 0.581 4.701 4.120 -0.000 0.000 0.300 20 V C 0.550 176.614 176.094 -0.049 0.000 1.154 20 V CA 0.039 62.323 62.300 -0.027 0.000 1.268 20 V CB 0.178 31.982 31.823 -0.031 0.000 1.054 20 V HN 1.059 nan 8.190 nan 0.000 0.501 21 R N 0.478 120.928 120.500 -0.083 0.000 4.304 21 R HA 0.554 4.894 4.340 -0.000 0.000 0.239 21 R C 0.379 176.567 176.300 -0.186 0.000 0.933 21 R CA -0.140 55.887 56.100 -0.121 0.000 0.707 21 R CB -0.251 29.996 30.300 -0.088 0.000 1.862 21 R HN 0.666 nan 8.270 nan 0.000 0.370 22 L N 0.207 121.321 121.223 -0.182 0.000 3.013 22 L HA 0.414 4.754 4.340 -0.000 0.000 0.181 22 L C 0.760 177.551 176.870 -0.133 0.000 1.369 22 L CA 0.097 54.806 54.840 -0.220 0.000 1.743 22 L CB 0.062 41.994 42.059 -0.211 0.000 1.790 22 L HN 0.694 nan 8.230 nan 0.000 0.899 23 E N -0.980 119.166 120.200 -0.091 0.000 1.778 23 E HA 0.112 4.462 4.350 -0.000 0.000 0.210 23 E C -0.612 175.958 176.600 -0.049 0.000 1.786 23 E CA -0.521 55.843 56.400 -0.060 0.000 1.085 23 E CB 1.281 30.956 29.700 -0.043 0.000 1.513 23 E HN 0.015 nan 8.360 nan 0.000 0.627 24 K N -0.271 120.102 120.400 -0.045 0.000 2.118 24 K HA 0.404 4.724 4.320 -0.000 0.000 0.204 24 K C 1.229 177.822 176.600 -0.012 0.000 1.049 24 K CA 1.324 57.587 56.287 -0.041 0.000 1.016 24 K CB 0.017 32.476 32.500 -0.068 0.000 1.204 24 K HN 0.348 nan 8.250 nan 0.000 0.456 25 L N -1.063 120.155 121.223 -0.008 0.000 5.178 25 L HA -0.023 4.317 4.340 -0.000 0.000 0.522 25 L C -0.563 176.310 176.870 0.006 0.000 0.836 25 L CA 0.050 54.894 54.840 0.006 0.000 2.082 25 L CB 0.590 42.659 42.059 0.016 0.000 1.748 25 L HN 0.433 nan 8.230 nan 0.000 0.590 26 D N -0.311 120.088 120.400 -0.002 0.000 2.480 26 D HA 0.395 5.035 4.640 -0.000 0.000 0.243 26 D C 0.358 176.656 176.300 -0.004 0.000 1.120 26 D CA -0.217 53.782 54.000 -0.002 0.000 0.835 26 D CB 1.876 42.672 40.800 -0.005 0.000 1.204 26 D HN -0.031 nan 8.370 nan 0.000 0.513 27 I N 0.475 121.043 120.570 -0.004 0.000 2.984 27 I HA 0.320 4.490 4.170 -0.000 0.000 0.315 27 I C -1.347 174.779 176.117 0.015 0.000 2.514 27 I CA -0.861 60.436 61.300 -0.005 0.000 1.134 27 I CB -0.510 37.481 38.000 -0.015 0.000 2.397 27 I HN 0.206 nan 8.210 nan 0.000 0.627 28 A N 4.592 127.435 122.820 0.038 0.000 2.429 28 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 28 A C 1.042 178.598 177.584 -0.046 0.000 1.088 28 A CA 0.851 52.969 52.037 0.134 0.000 0.784 28 A CB 0.327 19.415 19.000 0.146 0.000 1.038 28 A HN 1.351 nan 8.150 nan 0.000 0.501 29 T N -1.613 112.762 114.554 -0.298 0.000 3.272 29 T HA 0.511 4.861 4.350 -0.000 0.000 0.247 29 T C 1.127 175.568 174.700 -0.431 0.000 0.990 29 T CA 1.659 63.552 62.100 -0.344 0.000 1.213 29 T CB -0.102 68.613 68.868 -0.256 0.000 1.124 29 T HN 2.185 nan 8.240 nan 0.000 0.401 30 G N 0.604 108.953 108.800 -0.752 0.000 4.241 30 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.193 30 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.193 30 G C 0.780 175.487 174.900 -0.321 0.000 1.789 30 G CA 0.792 45.636 45.100 -0.426 0.000 1.025 30 G HN 0.538 nan 8.290 nan 0.000 0.346 31 E N 0.275 120.340 120.200 -0.225 0.000 1.998 31 E HA 0.133 4.483 4.350 -0.000 0.000 0.221 31 E C 1.080 177.707 176.600 0.045 0.000 1.018 31 E CA 2.668 59.023 56.400 -0.076 0.000 0.891 31 E CB -0.033 29.633 29.700 -0.056 0.000 0.807 31 E HN 0.817 nan 8.360 nan 0.000 0.523 32 T N -4.285 110.373 114.554 0.173 0.000 2.602 32 T HA 0.014 4.364 4.350 -0.000 0.000 0.210 32 T C -0.880 173.889 174.700 0.115 0.000 2.227 32 T CA -0.205 62.071 62.100 0.292 0.000 0.992 32 T CB -0.345 68.607 68.868 0.139 0.000 2.423 32 T HN 0.031 nan 8.240 nan 0.000 0.340 33 V N 0.981 120.916 119.914 0.036 0.000 3.777 33 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 33 V C -0.745 175.401 176.094 0.087 0.000 1.668 33 V CA 0.511 62.813 62.300 0.003 0.000 1.178 33 V CB 0.683 32.420 31.823 -0.143 0.000 0.962 33 V HN 0.914 nan 8.190 nan 0.000 0.411 34 E N -0.099 120.163 120.200 0.103 0.000 2.305 34 E HA -0.191 4.159 4.350 -0.000 0.000 0.242 34 E C -0.379 176.366 176.600 0.242 0.000 1.143 34 E CA 0.507 56.984 56.400 0.128 0.000 0.716 34 E CB -1.824 27.926 29.700 0.084 0.000 1.255 34 E HN 0.628 nan 8.360 nan 0.000 0.391 35 F N 0.602 120.531 119.950 -0.036 0.000 2.451 35 F HA 0.343 4.870 4.527 -0.000 0.000 0.356 35 F C 1.252 177.025 175.800 -0.045 0.000 1.178 35 F CA -0.407 57.568 58.000 -0.042 0.000 1.210 35 F CB 0.563 39.530 39.000 -0.054 0.000 1.504 35 F HN 0.179 nan 8.300 nan 0.000 0.598 36 A N 4.336 127.150 122.820 -0.011 0.000 2.522 36 A HA 0.096 4.416 4.320 -0.000 0.000 0.256 36 A C 0.455 177.966 177.584 -0.121 0.000 1.086 36 A CA -0.574 51.423 52.037 -0.066 0.000 0.763 36 A CB -0.073 18.870 19.000 -0.094 0.000 1.024 36 A HN 0.677 nan 8.150 nan 0.000 0.502 37 E N 2.517 122.667 120.200 -0.084 0.000 2.416 37 E HA 0.249 4.599 4.350 -0.000 0.000 0.254 37 E C -0.142 176.271 176.600 -0.312 0.000 1.241 37 E CA -0.250 56.081 56.400 -0.115 0.000 0.969 37 E CB 0.668 30.388 29.700 0.034 0.000 0.999 37 E HN 0.798 nan 8.360 nan 0.000 0.481 38 V N 1.929 121.521 119.914 -0.537 0.000 2.532 38 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 38 V C 0.380 175.882 176.094 -0.987 0.000 1.041 38 V CA -0.921 61.021 62.300 -0.598 0.000 0.926 38 V CB 0.750 32.392 31.823 -0.301 0.000 0.992 38 V HN 0.747 nan 8.190 nan 0.000 0.457 39 L N 5.917 126.840 121.223 -0.500 0.000 3.127 39 L HA -0.118 4.222 4.340 -0.000 0.000 0.373 39 L C 0.931 177.635 176.870 -0.276 0.000 1.223 39 L CA 1.494 56.129 54.840 -0.342 0.000 0.806 39 L CB 0.003 41.961 42.059 -0.169 0.000 1.070 39 L HN 1.000 nan 8.230 nan 0.000 0.630 40 M N 2.752 122.281 119.600 -0.119 0.000 4.293 40 M HA 0.141 4.621 4.480 -0.000 0.000 0.587 40 M C -0.633 175.655 176.300 -0.019 0.000 1.880 40 M CA -0.169 55.176 55.300 0.076 0.000 0.788 40 M CB -0.183 32.761 32.600 0.572 0.000 2.184 40 M HN 0.311 nan 8.290 nan 0.000 0.778 41 I N 1.629 122.153 120.570 -0.077 0.000 2.742 41 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 41 I C 1.031 177.075 176.117 -0.123 0.000 1.186 41 I CA 0.289 61.543 61.300 -0.075 0.000 1.417 41 I CB -0.120 37.825 38.000 -0.091 0.000 1.377 41 I HN 0.362 nan 8.210 nan 0.000 0.556 42 A N 4.909 127.682 122.820 -0.079 0.000 3.152 42 A HA -0.029 4.291 4.320 -0.000 0.000 0.280 42 A C 0.990 178.525 177.584 -0.080 0.000 2.009 42 A CA 0.407 52.387 52.037 -0.095 0.000 1.494 42 A CB -1.924 17.064 19.000 -0.021 0.000 0.941 42 A HN 0.996 nan 8.150 nan 0.000 0.601 43 N N 0.344 118.971 118.700 -0.121 0.000 2.718 43 N HA -0.225 4.515 4.740 -0.000 0.000 0.268 43 N C 1.214 176.700 175.510 -0.041 0.000 0.965 43 N CA 1.255 54.256 53.050 -0.082 0.000 0.817 43 N CB -0.742 37.707 38.487 -0.063 0.000 0.914 43 N HN 1.564 nan 8.380 nan 0.000 0.558 44 G N 0.165 108.944 108.800 -0.034 0.000 2.815 44 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.326 44 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.326 44 G C 0.443 175.373 174.900 0.051 0.000 1.191 44 G CA 1.349 46.459 45.100 0.017 0.000 0.965 44 G HN 0.653 nan 8.290 nan 0.000 0.564 45 E N -2.494 117.736 120.200 0.051 0.000 1.292 45 E HA 0.021 4.371 4.350 -0.000 0.000 0.214 45 E C -0.375 176.195 176.600 -0.049 0.000 1.047 45 E CA 0.378 56.770 56.400 -0.014 0.000 1.073 45 E CB -0.211 29.459 29.700 -0.050 0.000 4.695 45 E HN 0.361 nan 8.360 nan 0.000 0.688 46 E N 1.217 121.440 120.200 0.038 0.000 2.204 46 E HA 0.546 4.896 4.350 -0.000 0.000 0.276 46 E C -0.693 175.928 176.600 0.035 0.000 0.974 46 E CA -0.367 56.051 56.400 0.030 0.000 0.815 46 E CB 2.079 31.878 29.700 0.164 0.000 1.119 46 E HN 0.138 nan 8.360 nan 0.000 0.393 47 V N 3.068 122.989 119.914 0.011 0.000 2.822 47 V HA -0.183 3.937 4.120 -0.000 0.000 0.421 47 V C 0.945 177.036 176.094 -0.005 0.000 0.909 47 V CA 0.145 62.450 62.300 0.007 0.000 1.743 47 V CB 0.262 32.091 31.823 0.010 0.000 2.183 47 V HN 0.954 nan 8.190 nan 0.000 0.439 48 K N 3.939 124.337 120.400 -0.004 0.000 2.218 48 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 48 K C 1.001 177.597 176.600 -0.007 0.000 1.046 48 K CA 2.300 58.583 56.287 -0.007 0.000 0.933 48 K CB -0.235 32.262 32.500 -0.004 0.000 0.728 48 K HN 0.671 nan 8.250 nan 0.000 0.454 49 I N 2.952 123.519 120.570 -0.006 0.000 2.967 49 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 49 I C 0.697 176.808 176.117 -0.009 0.000 1.145 49 I CA 0.156 61.453 61.300 -0.006 0.000 1.704 49 I CB -0.831 37.166 38.000 -0.006 0.000 1.385 49 I HN 0.174 nan 8.210 nan 0.000 0.673 50 G N 2.398 111.189 108.800 -0.014 0.000 3.452 50 G HA2 0.214 4.174 3.960 -0.000 0.000 0.258 50 G HA3 0.214 4.174 3.960 -0.000 0.000 0.258 50 G C 0.681 175.570 174.900 -0.018 0.000 1.305 50 G CA -0.258 44.828 45.100 -0.022 0.000 1.514 50 G HN 0.246 nan 8.290 nan 0.000 0.593 51 V N 0.980 120.886 119.914 -0.013 0.000 2.902 51 V HA -0.106 4.014 4.120 -0.000 0.000 0.297 51 V C -0.583 175.511 176.094 0.000 0.000 1.230 51 V CA -0.455 61.842 62.300 -0.006 0.000 1.344 51 V CB 0.705 32.520 31.823 -0.013 0.000 0.889 51 V HN 0.333 nan 8.190 nan 0.000 0.515 52 P HA -0.147 nan 4.420 nan 0.000 0.214 52 P C 0.074 177.428 177.300 0.089 0.000 1.202 52 P CA 0.373 63.512 63.100 0.066 0.000 0.781 52 P CB 0.040 31.795 31.700 0.093 0.000 0.582 53 F N 0.328 120.285 119.950 0.011 0.000 2.571 53 F HA 0.075 4.602 4.527 -0.000 0.000 0.384 53 F C 0.997 176.810 175.800 0.021 0.000 1.058 53 F CA -0.243 57.768 58.000 0.018 0.000 1.200 53 F CB -0.633 38.378 39.000 0.018 0.000 1.077 53 F HN 0.017 nan 8.300 nan 0.000 0.558 54 V N 3.275 122.755 119.914 -0.724 0.000 0.701 54 V HA -0.498 3.622 4.120 -0.000 0.000 0.092 54 V C 0.454 176.176 176.094 -0.619 0.000 0.819 54 V CA 1.948 63.720 62.300 -0.880 0.000 3.101 54 V CB -1.571 29.357 31.823 -1.491 0.000 0.225 54 V HN 0.839 nan 8.190 nan 0.000 0.140 55 D N 1.400 121.387 120.400 -0.688 0.000 2.383 55 D HA 0.395 5.035 4.640 -0.000 0.000 0.275 55 D C 0.902 177.151 176.300 -0.084 0.000 1.344 55 D CA 0.896 54.758 54.000 -0.231 0.000 0.984 55 D CB 0.634 41.397 40.800 -0.060 0.000 1.104 55 D HN 0.759 nan 8.370 nan 0.000 0.524 56 G N 2.250 111.007 108.800 -0.071 0.000 2.848 56 G HA2 0.386 4.346 3.960 -0.000 0.000 0.208 56 G HA3 0.386 4.346 3.960 -0.000 0.000 0.208 56 G C 0.699 175.595 174.900 -0.006 0.000 1.152 56 G CA 0.170 45.259 45.100 -0.018 0.000 0.789 56 G HN 0.690 nan 8.290 nan 0.000 0.531 57 G N -1.865 106.925 108.800 -0.016 0.000 2.315 57 G HA2 0.383 4.343 3.960 -0.000 0.000 0.294 57 G HA3 0.383 4.343 3.960 -0.000 0.000 0.294 57 G C -1.216 173.671 174.900 -0.022 0.000 1.300 57 G CA -0.019 45.077 45.100 -0.007 0.000 0.843 57 G HN 0.462 nan 8.290 nan 0.000 0.527 58 V N 0.949 120.854 119.914 -0.016 0.000 3.336 58 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 58 V C 1.837 177.903 176.094 -0.046 0.000 1.073 58 V CA 1.029 63.312 62.300 -0.029 0.000 1.074 58 V CB 0.963 32.776 31.823 -0.017 0.000 1.161 58 V HN 2.243 nan 8.190 nan 0.000 0.460 59 I N -0.720 119.813 120.570 -0.061 0.000 5.998 59 I HA -0.131 4.039 4.170 -0.000 0.000 0.126 59 I C -0.471 175.599 176.117 -0.079 0.000 1.819 59 I CA 0.830 62.088 61.300 -0.070 0.000 2.045 59 I CB -1.355 36.613 38.000 -0.053 0.000 3.421 59 I HN 0.457 nan 8.210 nan 0.000 0.171 60 K N 2.283 122.626 120.400 -0.095 0.000 2.357 60 K HA 0.847 5.167 4.320 -0.000 0.000 0.251 60 K C 0.206 176.724 176.600 -0.136 0.000 1.069 60 K CA 0.462 56.688 56.287 -0.103 0.000 0.994 60 K CB 1.497 33.938 32.500 -0.098 0.000 1.411 60 K HN 0.527 nan 8.250 nan 0.000 0.450 61 A N 2.406 125.145 122.820 -0.136 0.000 2.548 61 A HA 0.797 5.117 4.320 -0.000 0.000 0.262 61 A C -0.574 176.921 177.584 -0.148 0.000 1.271 61 A CA -0.395 51.538 52.037 -0.173 0.000 0.839 61 A CB 0.915 19.805 19.000 -0.182 0.000 1.381 61 A HN 0.409 nan 8.150 nan 0.000 0.468 62 E N -2.191 117.916 120.200 -0.155 0.000 2.524 62 E HA 0.756 5.106 4.350 -0.000 0.000 0.219 62 E C -1.126 175.423 176.600 -0.084 0.000 0.776 62 E CA -0.455 55.875 56.400 -0.117 0.000 0.944 62 E CB 1.190 30.810 29.700 -0.134 0.000 1.719 62 E HN 0.502 nan 8.360 nan 0.000 0.384 63 V N 0.355 120.237 119.914 -0.054 0.000 3.188 63 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 63 V C 0.162 176.259 176.094 0.005 0.000 1.232 63 V CA -1.006 61.282 62.300 -0.022 0.000 1.043 63 V CB 1.614 33.429 31.823 -0.014 0.000 1.068 63 V HN 0.602 nan 8.190 nan 0.000 0.439 64 V N -0.042 119.893 119.914 0.035 0.000 4.036 64 V HA 0.698 4.818 4.120 -0.000 0.000 0.279 64 V C 1.087 177.198 176.094 0.027 0.000 0.989 64 V CA 1.182 63.504 62.300 0.037 0.000 1.003 64 V CB -0.173 31.675 31.823 0.041 0.000 1.209 64 V HN 1.836 nan 8.190 nan 0.000 0.447 65 A N -3.392 119.447 122.820 0.032 0.000 1.902 65 A HA 0.159 4.479 4.320 -0.000 0.000 0.171 65 A C 0.788 178.442 177.584 0.117 0.000 2.094 65 A CA 0.654 52.723 52.037 0.054 0.000 1.626 65 A CB -0.886 18.135 19.000 0.035 0.000 1.568 65 A HN 1.541 nan 8.150 nan 0.000 0.280 66 H N -0.087 118.982 119.070 -0.002 0.000 2.713 66 H HA -0.210 4.346 4.556 -0.000 0.000 0.311 66 H C 1.485 176.800 175.328 -0.021 0.000 1.175 66 H CA 0.440 56.477 56.048 -0.018 0.000 1.143 66 H CB -1.030 28.715 29.762 -0.029 0.000 1.434 66 H HN 1.018 nan 8.280 nan 0.000 0.418 67 G N 0.227 109.091 108.800 0.107 0.000 2.606 67 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.223 67 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.223 67 G C 0.739 175.654 174.900 0.026 0.000 1.106 67 G CA 1.406 46.536 45.100 0.050 0.000 0.745 67 G HN 0.475 nan 8.290 nan 0.000 0.597 68 R N -1.795 118.726 120.500 0.035 0.000 2.993 68 R HA 0.127 4.467 4.340 -0.000 0.000 0.293 68 R C -0.112 176.184 176.300 -0.006 0.000 0.737 68 R CA 0.080 56.173 56.100 -0.013 0.000 0.905 68 R CB -0.970 29.314 30.300 -0.026 0.000 1.480 68 R HN 0.295 nan 8.270 nan 0.000 0.376 69 G N 2.767 111.570 108.800 0.005 0.000 2.985 69 G HA2 0.425 4.385 3.960 -0.000 0.000 0.282 69 G HA3 0.425 4.385 3.960 -0.000 0.000 0.282 69 G C -0.342 174.536 174.900 -0.037 0.000 0.791 69 G CA 0.125 45.240 45.100 0.026 0.000 1.934 69 G HN 0.601 nan 8.290 nan 0.000 0.563 70 E N 0.151 120.314 120.200 -0.061 0.000 2.151 70 E HA 0.737 5.087 4.350 -0.000 0.000 0.197 70 E C -1.021 175.502 176.600 -0.129 0.000 1.085 70 E CA -1.178 55.162 56.400 -0.101 0.000 0.873 70 E CB 0.970 30.613 29.700 -0.095 0.000 2.021 70 E HN 0.012 nan 8.360 nan 0.000 0.468 71 K N -0.440 119.862 120.400 -0.163 0.000 6.160 71 K HA -0.029 4.291 4.320 -0.000 0.000 0.903 71 K C -0.594 175.817 176.600 -0.315 0.000 1.966 71 K CA 0.382 56.565 56.287 -0.173 0.000 1.475 71 K CB -0.864 31.570 32.500 -0.110 0.000 2.981 71 K HN 0.398 nan 8.250 nan 0.000 0.258 72 V N 2.644 122.403 119.914 -0.259 0.000 2.790 72 V HA 0.395 4.515 4.120 -0.000 0.000 0.204 72 V C 1.739 177.769 176.094 -0.105 0.000 1.189 72 V CA 1.268 63.353 62.300 -0.358 0.000 1.268 72 V CB -0.265 31.549 31.823 -0.016 0.000 0.913 72 V HN 0.929 nan 8.190 nan 0.000 0.502 73 K N -1.751 118.734 120.400 0.142 0.000 3.750 73 K HA -0.177 4.143 4.320 -0.000 0.000 0.449 73 K C 0.174 176.900 176.600 0.209 0.000 0.345 73 K CA 0.767 57.164 56.287 0.183 0.000 1.972 73 K CB -0.897 31.720 32.500 0.194 0.000 0.513 73 K HN 0.312 nan 8.250 nan 0.000 0.456 74 I N 0.939 121.730 120.570 0.367 0.000 8.585 74 I HA -0.243 3.927 4.170 -0.000 0.000 0.126 74 I C -1.064 175.009 176.117 -0.073 0.000 1.772 74 I CA 1.025 62.358 61.300 0.055 0.000 2.160 74 I CB 0.174 38.199 38.000 0.041 0.000 3.704 74 I HN 0.163 nan 8.210 nan 0.000 0.205 75 V N 4.744 124.527 119.914 -0.219 0.000 2.532 75 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 75 V C 0.623 176.593 176.094 -0.207 0.000 1.036 75 V CA -0.506 61.619 62.300 -0.292 0.000 0.876 75 V CB 1.417 32.854 31.823 -0.644 0.000 1.012 75 V HN 0.936 nan 8.190 nan 0.000 0.432 76 K N 2.561 122.933 120.400 -0.047 0.000 2.005 76 K HA -0.171 4.149 4.320 -0.000 0.000 0.229 76 K C 0.085 176.780 176.600 0.159 0.000 1.050 76 K CA 2.560 58.874 56.287 0.045 0.000 0.994 76 K CB -0.297 32.254 32.500 0.084 0.000 0.736 76 K HN 0.711 nan 8.250 nan 0.000 0.448 77 F N 0.424 120.346 119.950 -0.046 0.000 2.143 77 F HA -0.231 4.296 4.527 0.000 0.000 0.233 77 F C -0.391 175.393 175.800 -0.027 0.000 1.034 77 F CA 1.156 59.132 58.000 -0.039 0.000 0.907 77 F CB -0.783 38.185 39.000 -0.052 0.000 1.175 77 F HN 0.264 nan 8.300 nan 0.000 0.775 78 R N 2.217 122.756 120.500 0.065 0.000 2.523 78 R HA 0.422 4.762 4.340 -0.000 0.000 0.278 78 R C 0.227 176.511 176.300 -0.026 0.000 1.150 78 R CA -1.086 55.030 56.100 0.027 0.000 0.987 78 R CB 1.916 32.239 30.300 0.038 0.000 1.232 78 R HN 0.441 nan 8.270 nan 0.000 0.424 79 R N 1.411 121.887 120.500 -0.040 0.000 3.066 79 R HA 0.440 4.780 4.340 -0.000 0.000 0.220 79 R C 0.276 176.548 176.300 -0.046 0.000 1.122 79 R CA -0.374 55.691 56.100 -0.058 0.000 1.083 79 R CB 0.253 30.518 30.300 -0.058 0.000 0.947 79 R HN 0.680 nan 8.270 nan 0.000 0.495 80 R N -1.982 118.489 120.500 -0.048 0.000 2.832 80 R HA 0.364 4.704 4.340 -0.000 0.000 0.283 80 R C -1.276 174.993 176.300 -0.051 0.000 0.998 80 R CA -0.835 55.237 56.100 -0.048 0.000 0.843 80 R CB 0.764 31.031 30.300 -0.055 0.000 1.332 80 R HN 0.410 nan 8.270 nan 0.000 0.490 81 K N -1.559 118.800 120.400 -0.068 0.000 1.679 81 K HA 0.181 4.501 4.320 -0.000 0.000 0.300 81 K C -0.483 176.022 176.600 -0.159 0.000 0.874 81 K CA -0.157 56.073 56.287 -0.095 0.000 0.404 81 K CB 0.189 32.650 32.500 -0.067 0.000 3.194 81 K HN 0.724 nan 8.250 nan 0.000 1.138 82 H N -0.178 118.596 119.070 -0.494 0.000 3.566 82 H HA 0.219 4.775 4.556 -0.000 0.000 0.259 82 H C -0.990 173.788 175.328 -0.916 0.000 1.184 82 H CA 0.206 55.824 56.048 -0.716 0.000 1.107 82 H CB 0.694 29.942 29.762 -0.857 0.000 1.726 82 H HN 0.479 nan 8.280 nan 0.000 0.743 83 Y N 0.449 120.811 120.300 0.104 0.000 3.023 83 Y HA 0.304 4.854 4.550 -0.000 0.000 0.233 83 Y C -0.206 175.707 175.900 0.021 0.000 0.994 83 Y CA -0.735 57.400 58.100 0.060 0.000 1.141 83 Y CB 0.294 38.810 38.460 0.094 0.000 1.242 83 Y HN 0.134 nan 8.280 nan 0.000 0.667 84 R N 0.476 121.027 120.500 0.085 0.000 5.589 84 R HA 0.172 4.512 4.340 -0.000 0.000 0.242 84 R C -2.247 174.058 176.300 0.007 0.000 0.936 84 R CA -0.775 55.357 56.100 0.053 0.000 1.469 84 R CB 0.464 30.811 30.300 0.080 0.000 1.190 84 R HN 0.300 nan 8.270 nan 0.000 0.721 85 K N 3.960 124.357 120.400 -0.005 0.000 2.602 85 K HA 0.156 4.476 4.320 -0.000 0.000 0.201 85 K C 0.458 177.049 176.600 -0.014 0.000 1.070 85 K CA -0.629 55.647 56.287 -0.018 0.000 1.026 85 K CB 1.420 33.904 32.500 -0.027 0.000 1.534 85 K HN 0.773 nan 8.250 nan 0.000 0.560 86 Q N 0.496 120.287 119.800 -0.015 0.000 2.388 86 Q HA -0.310 4.030 4.340 -0.000 0.000 0.216 86 Q C 0.388 176.380 176.000 -0.014 0.000 0.997 86 Q CA 1.223 57.014 55.803 -0.020 0.000 0.923 86 Q CB -0.723 27.995 28.738 -0.033 0.000 0.922 86 Q HN 0.700 nan 8.270 nan 0.000 0.435 87 Q N 1.061 120.854 119.800 -0.011 0.000 3.116 87 Q HA -0.135 4.205 4.340 -0.000 0.000 0.334 87 Q C -0.555 175.452 176.000 0.012 0.000 1.149 87 Q CA 0.654 56.456 55.803 -0.001 0.000 1.099 87 Q CB -0.954 27.780 28.738 -0.006 0.000 1.081 87 Q HN 0.497 nan 8.270 nan 0.000 0.396 88 G N 2.599 111.418 108.800 0.032 0.000 3.391 88 G HA2 0.284 4.244 3.960 -0.000 0.000 0.257 88 G HA3 0.284 4.244 3.960 -0.000 0.000 0.257 88 G C -1.830 173.164 174.900 0.156 0.000 3.853 88 G CA -0.626 44.508 45.100 0.058 0.000 0.453 88 G HN 0.552 nan 8.290 nan 0.000 0.287 89 H N -0.371 118.674 119.070 -0.041 0.000 3.120 89 H HA 0.748 5.304 4.556 -0.000 0.000 0.314 89 H C -1.118 174.159 175.328 -0.085 0.000 1.151 89 H CA -0.776 55.235 56.048 -0.062 0.000 1.404 89 H CB 1.946 31.682 29.762 -0.042 0.000 2.031 89 H HN 0.605 nan 8.280 nan 0.000 0.513 90 R N 2.724 123.000 120.500 -0.374 0.000 2.584 90 R HA 0.539 4.879 4.340 -0.000 0.000 0.276 90 R C -1.854 174.055 176.300 -0.651 0.000 1.046 90 R CA -0.627 55.218 56.100 -0.424 0.000 0.906 90 R CB 1.503 31.556 30.300 -0.411 0.000 1.215 90 R HN 0.539 nan 8.270 nan 0.000 0.449 91 Q N 5.350 124.797 119.800 -0.588 0.000 3.737 91 Q HA 0.163 4.503 4.340 -0.000 0.000 0.182 91 Q C -1.218 174.606 176.000 -0.293 0.000 0.855 91 Q CA -0.209 55.285 55.803 -0.515 0.000 0.781 91 Q CB 0.428 28.971 28.738 -0.324 0.000 1.464 91 Q HN 0.778 nan 8.270 nan 0.000 0.462 92 W N 2.382 123.578 121.300 -0.173 0.000 2.049 92 W HA 0.472 5.132 4.660 0.000 0.000 0.356 92 W C 0.043 176.510 176.519 -0.087 0.000 1.323 92 W CA -0.770 56.468 57.345 -0.178 0.000 1.336 92 W CB 0.113 29.541 29.460 -0.054 0.000 1.176 92 W HN 0.252 nan 8.180 nan 0.000 0.623 93 F N -0.093 120.028 119.950 0.286 0.000 2.421 93 F HA 0.401 4.928 4.527 0.000 0.000 0.337 93 F C 1.149 176.944 175.800 -0.010 0.000 1.105 93 F CA -2.334 55.750 58.000 0.140 0.000 1.049 93 F CB -0.637 38.410 39.000 0.078 0.000 1.139 93 F HN 0.433 nan 8.300 nan 0.000 0.479 94 T N -0.216 114.395 114.554 0.096 0.000 2.371 94 T HA 0.038 4.388 4.350 -0.000 0.000 0.235 94 T C -0.127 174.499 174.700 -0.124 0.000 1.379 94 T CA 1.527 63.526 62.100 -0.168 0.000 1.284 94 T CB -0.652 68.109 68.868 -0.177 0.000 0.867 94 T HN 1.165 nan 8.240 nan 0.000 0.390 95 D N -1.060 119.271 120.400 -0.115 0.000 10.034 95 D HA 0.151 4.791 4.640 -0.000 0.000 0.284 95 D C -1.083 175.166 176.300 -0.085 0.000 2.848 95 D CA -0.042 53.885 54.000 -0.123 0.000 2.733 95 D CB -0.320 40.411 40.800 -0.114 0.000 2.132 95 D HN 0.990 nan 8.370 nan 0.000 0.914 96 V N -0.650 119.221 119.914 -0.072 0.000 2.823 96 V HA 0.882 5.002 4.120 -0.000 0.000 0.312 96 V C 0.623 176.704 176.094 -0.022 0.000 1.072 96 V CA -0.748 61.538 62.300 -0.023 0.000 0.937 96 V CB 1.699 33.524 31.823 0.004 0.000 1.013 96 V HN 0.734 nan 8.190 nan 0.000 0.430 97 K N 2.053 122.457 120.400 0.006 0.000 2.103 97 K HA 0.623 4.943 4.320 -0.000 0.000 0.215 97 K C -0.067 176.542 176.600 0.015 0.000 1.027 97 K CA 1.115 57.404 56.287 0.003 0.000 0.953 97 K CB -0.210 32.293 32.500 0.005 0.000 0.904 97 K HN 0.779 nan 8.250 nan 0.000 0.454 98 I N -1.066 119.522 120.570 0.031 0.000 7.860 98 I HA -0.227 3.943 4.170 -0.000 0.000 0.310 98 I C 0.058 176.191 176.117 0.028 0.000 1.869 98 I CA 0.573 61.894 61.300 0.034 0.000 2.021 98 I CB -1.362 36.658 38.000 0.034 0.000 3.723 98 I HN 0.515 nan 8.210 nan 0.000 0.195 99 T N 2.242 116.811 114.554 0.025 0.000 3.275 99 T HA 0.449 4.799 4.350 -0.000 0.000 0.298 99 T C 0.782 175.483 174.700 0.002 0.000 0.988 99 T CA 0.698 62.805 62.100 0.011 0.000 0.936 99 T CB -0.560 68.311 68.868 0.005 0.000 1.159 99 T HN 1.969 nan 8.240 nan 0.000 0.519 100 G N 3.411 112.217 108.800 0.010 0.000 2.874 100 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.337 100 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.337 100 G C 0.204 175.086 174.900 -0.030 0.000 0.176 100 G CA -0.160 44.936 45.100 -0.006 0.000 1.232 100 G HN 0.634 nan 8.290 nan 0.000 0.406 101 I N 2.462 123.016 120.570 -0.027 0.000 2.742 101 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 101 I C 1.503 177.586 176.117 -0.057 0.000 1.186 101 I CA 0.374 61.652 61.300 -0.036 0.000 1.417 101 I CB 0.102 38.085 38.000 -0.028 0.000 1.377 101 I HN 0.453 nan 8.210 nan 0.000 0.556 102 S N 4.780 120.442 115.700 -0.062 0.000 2.564 102 S HA 0.151 4.621 4.470 -0.000 0.000 0.263 102 S C 0.839 175.392 174.600 -0.079 0.000 1.378 102 S CA -0.226 57.927 58.200 -0.079 0.000 0.996 102 S CB 0.573 63.727 63.200 -0.076 0.000 0.881 102 S HN 0.776 nan 8.310 nan 0.000 0.555 103 A N 0.000 122.769 122.820 -0.085 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 103 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486