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 1v55_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 1.944 124.762 122.820 -0.003 0.000 2.366 3 A HA 0.771 5.091 4.320 0.000 0.000 0.249 3 A C -0.143 177.439 177.584 -0.004 0.000 1.084 3 A CA -0.434 51.601 52.037 -0.003 0.000 0.794 3 A CB 0.018 19.016 19.000 -0.003 0.000 1.034 3 A HN 0.762 nan 8.150 nan 0.000 0.491 4 L N 1.106 122.327 121.223 -0.004 0.000 2.307 4 L HA 0.559 4.899 4.340 0.000 0.000 0.282 4 L C 0.763 177.630 176.870 -0.005 0.000 1.051 4 L CA -0.422 54.414 54.840 -0.005 0.000 0.804 4 L CB 1.445 43.501 42.059 -0.005 0.000 1.197 4 L HN 0.794 nan 8.230 nan 0.000 0.431 5 A N 2.881 125.697 122.820 -0.006 0.000 2.322 5 A HA 0.259 4.579 4.320 0.000 0.000 0.269 5 A C 0.007 177.587 177.584 -0.007 0.000 1.094 5 A CA -0.508 51.525 52.037 -0.007 0.000 0.807 5 A CB 0.386 19.381 19.000 -0.007 0.000 1.047 5 A HN 0.748 nan 8.150 nan 0.000 0.487 6 K N 2.996 123.392 120.400 -0.007 0.000 2.351 6 K HA 0.187 4.507 4.320 0.000 0.000 0.287 6 K C -1.781 174.814 176.600 -0.009 0.000 1.068 6 K CA -0.892 55.391 56.287 -0.007 0.000 0.998 6 K CB 0.078 32.574 32.500 -0.006 0.000 0.968 6 K HN 0.618 nan 8.250 nan 0.000 0.464 7 P HA 0.057 nan 4.420 nan 0.000 0.278 7 P C -0.924 176.369 177.300 -0.012 0.000 1.266 7 P CA -0.603 62.490 63.100 -0.012 0.000 0.807 7 P CB 0.720 32.413 31.700 -0.012 0.000 1.094 8 Q N 0.613 120.405 119.800 -0.014 0.000 2.313 8 Q HA 0.148 4.488 4.340 0.000 0.000 0.266 8 Q C 0.411 176.404 176.000 -0.011 0.000 0.989 8 Q CA 0.549 56.344 55.803 -0.013 0.000 0.890 8 Q CB 1.037 29.765 28.738 -0.016 0.000 1.200 8 Q HN 0.469 nan 8.270 nan 0.000 0.396 9 M N 2.462 122.057 119.600 -0.008 0.000 2.292 9 M HA 0.193 4.673 4.480 0.000 0.000 0.286 9 M C 0.008 176.306 176.300 -0.004 0.000 1.002 9 M CA 0.284 55.581 55.300 -0.006 0.000 1.029 9 M CB 0.843 33.440 32.600 -0.005 0.000 1.537 9 M HN 0.223 nan 8.290 nan 0.000 0.543 10 R N 0.145 120.643 120.500 -0.003 0.000 2.664 10 R HA 0.593 4.933 4.340 0.000 0.000 0.286 10 R C 0.656 176.956 176.300 0.001 0.000 0.967 10 R CA -0.313 55.786 56.100 -0.001 0.000 0.933 10 R CB 1.145 31.444 30.300 -0.001 0.000 1.146 10 R HN 0.247 nan 8.270 nan 0.000 0.468 11 G N 1.727 110.529 108.800 0.004 0.000 2.305 11 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 11 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 11 G C 0.547 175.453 174.900 0.010 0.000 1.036 11 G CA 0.302 45.406 45.100 0.007 0.000 0.887 11 G HN 0.571 nan 8.290 nan 0.000 0.505 12 L N -1.376 119.852 121.223 0.008 0.000 2.093 12 L HA -0.008 4.332 4.340 0.000 0.000 0.208 12 L C 2.818 179.701 176.870 0.023 0.000 1.085 12 L CA 1.361 56.207 54.840 0.009 0.000 0.755 12 L CB -0.416 41.645 42.059 0.004 0.000 0.904 12 L HN 0.411 nan 8.230 nan 0.000 0.435 13 L N 0.258 121.496 121.223 0.024 0.000 2.027 13 L HA -0.087 4.253 4.340 0.000 0.000 0.206 13 L C 2.649 179.547 176.870 0.046 0.000 1.074 13 L CA 1.905 56.765 54.840 0.034 0.000 0.745 13 L CB -0.592 41.481 42.059 0.024 0.000 0.898 13 L HN 0.124 nan 8.230 nan 0.000 0.433 14 A N -0.669 122.172 122.820 0.036 0.000 1.933 14 A HA -0.204 4.116 4.320 0.000 0.000 0.218 14 A C 2.463 180.079 177.584 0.054 0.000 1.175 14 A CA 1.632 53.693 52.037 0.040 0.000 0.628 14 A CB -0.557 18.458 19.000 0.026 0.000 0.814 14 A HN 0.464 nan 8.150 nan 0.000 0.444 15 R N -0.994 119.534 120.500 0.047 0.000 2.081 15 R HA -0.116 4.224 4.340 0.000 0.000 0.235 15 R C 2.535 178.893 176.300 0.097 0.000 1.131 15 R CA 1.572 57.703 56.100 0.051 0.000 0.960 15 R CB -0.248 30.062 30.300 0.016 0.000 0.856 15 R HN 0.603 nan 8.270 nan 0.000 0.436 16 R N 0.627 121.195 120.500 0.113 0.000 2.081 16 R HA -0.148 4.192 4.340 0.000 0.000 0.235 16 R C 2.238 178.723 176.300 0.309 0.000 1.131 16 R CA 1.294 57.524 56.100 0.218 0.000 0.960 16 R CB -0.294 30.117 30.300 0.184 0.000 0.856 16 R HN 0.137 nan 8.270 nan 0.000 0.436 17 L N 1.149 122.483 121.223 0.186 0.000 2.046 17 L HA -0.128 4.212 4.340 0.000 0.000 0.208 17 L C 2.416 179.372 176.870 0.143 0.000 1.077 17 L CA 1.756 56.690 54.840 0.156 0.000 0.747 17 L CB -0.401 41.709 42.059 0.086 0.000 0.896 17 L HN 0.102 nan 8.230 nan 0.000 0.432 18 R N -1.586 118.984 120.500 0.117 0.000 2.081 18 R HA -0.211 4.129 4.340 0.000 0.000 0.235 18 R C 2.333 178.687 176.300 0.089 0.000 1.131 18 R CA 2.000 58.150 56.100 0.082 0.000 0.960 18 R CB -0.551 29.788 30.300 0.066 0.000 0.856 18 R HN 0.460 nan 8.270 nan 0.000 0.436 19 F N 0.301 120.229 119.950 -0.037 0.000 2.102 19 F HA -0.243 4.284 4.527 0.000 0.000 0.298 19 F C 1.840 177.539 175.800 -0.168 0.000 1.105 19 F CA 1.919 59.840 58.000 -0.130 0.000 1.239 19 F CB -0.041 38.828 39.000 -0.219 0.000 0.991 19 F HN 0.140 nan 8.300 nan 0.000 0.474 20 H N -0.711 118.348 119.070 -0.019 0.000 2.470 20 H HA -0.035 4.521 4.556 0.000 0.000 0.289 20 H C 2.184 177.459 175.328 -0.089 0.000 1.033 20 H CA 1.149 57.134 56.048 -0.106 0.000 1.331 20 H CB 0.060 29.840 29.762 0.030 0.000 1.414 20 H HN 0.196 nan 8.280 nan 0.000 0.545 21 I N 0.032 120.637 120.570 0.057 0.000 2.353 21 I HA -0.179 3.991 4.170 0.000 0.000 0.248 21 I C 2.072 178.196 176.117 0.010 0.000 1.119 21 I CA 0.852 62.175 61.300 0.038 0.000 1.417 21 I CB -0.580 37.438 38.000 0.030 0.000 1.078 21 I HN 0.163 nan 8.210 nan 0.000 0.421 22 V N 1.114 120.992 119.914 -0.060 0.000 2.358 22 V HA -0.160 3.960 4.120 0.000 0.000 0.246 22 V C 2.634 178.700 176.094 -0.047 0.000 1.047 22 V CA 1.949 64.208 62.300 -0.068 0.000 1.035 22 V CB -1.207 30.542 31.823 -0.123 0.000 0.658 22 V HN 0.486 nan 8.190 nan 0.000 0.452 23 G N -0.513 108.168 108.800 -0.198 0.000 2.408 23 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 23 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 23 G C 1.757 176.635 174.900 -0.037 0.000 1.150 23 G CA 0.965 45.954 45.100 -0.184 0.000 0.776 23 G HN 0.593 nan 8.290 nan 0.000 0.542 24 A N 0.475 123.300 122.820 0.008 0.000 1.933 24 A HA 0.059 4.379 4.320 0.000 0.000 0.218 24 A C 2.147 179.771 177.584 0.067 0.000 1.175 24 A CA 1.537 53.593 52.037 0.033 0.000 0.628 24 A CB -0.538 18.488 19.000 0.042 0.000 0.814 24 A HN 0.440 nan 8.150 nan 0.000 0.444 25 F N 0.218 120.144 119.950 -0.041 0.000 2.134 25 F HA -0.199 4.328 4.527 0.000 0.000 0.299 25 F C 2.218 178.010 175.800 -0.014 0.000 1.097 25 F CA 1.946 59.932 58.000 -0.023 0.000 1.264 25 F CB -0.160 38.824 39.000 -0.026 0.000 1.001 25 F HN 0.089 nan 8.300 nan 0.000 0.479 26 M N -0.053 119.596 119.600 0.081 0.000 2.117 26 M HA -0.162 4.318 4.480 0.000 0.000 0.262 26 M C 2.261 178.511 176.300 -0.082 0.000 1.065 26 M CA 1.255 56.543 55.300 -0.021 0.000 1.114 26 M CB -1.501 31.119 32.600 0.033 0.000 1.361 26 M HN 0.102 nan 8.290 nan 0.000 0.408 27 V N -0.134 119.751 119.914 -0.048 0.000 2.407 27 V HA -0.212 3.908 4.120 0.000 0.000 0.248 27 V C 2.467 178.554 176.094 -0.012 0.000 1.055 27 V CA 1.735 64.019 62.300 -0.028 0.000 1.049 27 V CB -0.783 31.022 31.823 -0.030 0.000 0.662 27 V HN 0.436 nan 8.190 nan 0.000 0.455 28 S N -0.066 115.592 115.700 -0.070 0.000 2.368 28 S HA -0.132 4.338 4.470 0.000 0.000 0.224 28 S C 1.873 176.455 174.600 -0.031 0.000 1.029 28 S CA 1.205 59.379 58.200 -0.043 0.000 0.988 28 S CB -0.327 62.805 63.200 -0.112 0.000 0.838 28 S HN 0.345 nan 8.310 nan 0.000 0.462 29 L N 1.720 122.816 121.223 -0.210 0.000 2.017 29 L HA -0.011 4.329 4.340 0.000 0.000 0.208 29 L C 2.517 179.360 176.870 -0.045 0.000 1.073 29 L CA 1.851 56.568 54.840 -0.205 0.000 0.745 29 L CB -1.451 40.405 42.059 -0.339 0.000 0.894 29 L HN 0.384 nan 8.230 nan 0.000 0.432 30 G N -1.839 106.956 108.800 -0.008 0.000 2.402 30 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 30 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 30 G C 1.664 176.649 174.900 0.143 0.000 1.162 30 G CA 0.755 45.883 45.100 0.046 0.000 0.777 30 G HN 0.408 nan 8.290 nan 0.000 0.539 31 F N 2.273 122.241 119.950 0.030 0.000 2.146 31 F HA 0.122 4.649 4.527 0.000 0.000 0.298 31 F C 2.787 178.719 175.800 0.219 0.000 1.096 31 F CA 1.378 59.456 58.000 0.130 0.000 1.275 31 F CB -0.134 38.900 39.000 0.055 0.000 1.008 31 F HN 0.228 nan 8.300 nan 0.000 0.480 32 A N -0.163 122.724 122.820 0.111 0.000 1.865 32 A HA -0.227 4.093 4.320 0.000 0.000 0.217 32 A C 2.206 179.786 177.584 -0.006 0.000 1.191 32 A CA 2.508 54.543 52.037 -0.002 0.000 0.623 32 A CB -1.559 17.454 19.000 0.022 0.000 0.826 32 A HN 0.441 nan 8.150 nan 0.000 0.444 33 T N -0.925 113.645 114.554 0.027 0.000 2.720 33 T HA -0.158 4.192 4.350 0.000 0.000 0.268 33 T C 1.580 176.321 174.700 0.068 0.000 1.037 33 T CA 1.744 63.863 62.100 0.032 0.000 1.144 33 T CB -0.418 68.456 68.868 0.011 0.000 0.864 33 T HN 0.521 nan 8.240 nan 0.000 0.444 34 F N 0.561 120.471 119.950 -0.067 0.000 2.075 34 F HA -0.129 4.398 4.527 0.000 0.000 0.297 34 F C 2.116 177.927 175.800 0.017 0.000 1.113 34 F CA 1.155 59.140 58.000 -0.024 0.000 1.218 34 F CB -0.682 38.287 39.000 -0.051 0.000 0.984 34 F HN 0.207 nan 8.300 nan 0.000 0.472 35 Y N 1.418 121.460 120.300 -0.430 0.000 2.145 35 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 35 Y C 1.704 177.419 175.900 -0.309 0.000 1.145 35 Y CA 1.744 59.521 58.100 -0.538 0.000 1.148 35 Y CB -0.355 37.743 38.460 -0.604 0.000 0.981 35 Y HN -0.061 nan 8.280 nan 0.000 0.507 36 K N -0.244 120.184 120.400 0.046 0.000 3.077 36 K HA -0.026 4.294 4.320 0.000 0.000 0.269 36 K C -0.194 176.437 176.600 0.051 0.000 0.973 36 K CA 0.551 56.867 56.287 0.048 0.000 1.162 36 K CB -0.463 32.074 32.500 0.062 0.000 1.079 36 K HN 0.457 nan 8.250 nan 0.000 0.456 37 F N -2.042 117.761 119.950 -0.246 0.000 2.149 37 F HA 0.168 4.695 4.527 0.000 0.000 0.332 37 F C 1.337 176.939 175.800 -0.329 0.000 0.892 37 F CA 0.154 58.016 58.000 -0.231 0.000 1.098 37 F CB -0.111 38.778 39.000 -0.184 0.000 1.247 37 F HN -0.100 nan 8.300 nan 0.000 0.627 38 A N 0.157 122.602 122.820 -0.626 0.000 2.167 38 A HA 0.350 4.670 4.320 0.000 0.000 0.214 38 A C 1.323 178.509 177.584 -0.663 0.000 1.151 38 A CA 1.903 53.460 52.037 -0.800 0.000 0.735 38 A CB -0.410 17.979 19.000 -1.018 0.000 0.802 38 A HN 0.293 nan 8.150 nan 0.000 0.467 39 V N -2.316 117.196 119.914 -0.669 0.000 3.279 39 V HA 0.176 4.296 4.120 0.000 0.000 0.213 39 V C 2.597 178.462 176.094 -0.383 0.000 1.335 39 V CA 0.699 62.637 62.300 -0.603 0.000 1.317 39 V CB -0.730 30.463 31.823 -1.050 0.000 1.209 39 V HN 0.383 nan 8.190 nan 0.000 0.525 40 A N 0.195 122.825 122.820 -0.318 0.000 1.835 40 A HA -0.178 4.142 4.320 0.000 0.000 0.215 40 A C 2.027 179.541 177.584 -0.117 0.000 1.199 40 A CA 1.932 53.891 52.037 -0.130 0.000 0.615 40 A CB -0.546 18.442 19.000 -0.020 0.000 0.838 40 A HN 0.471 nan 8.150 nan 0.000 0.444 41 E N -0.181 119.942 120.200 -0.128 0.000 2.110 41 E HA -0.188 4.162 4.350 0.000 0.000 0.193 41 E C 1.980 178.493 176.600 -0.145 0.000 0.988 41 E CA 1.255 57.592 56.400 -0.105 0.000 0.804 41 E CB -0.338 29.316 29.700 -0.076 0.000 0.745 41 E HN 0.671 nan 8.360 nan 0.000 0.458 42 K N 0.820 121.073 120.400 -0.245 0.000 2.032 42 K HA -0.223 4.097 4.320 0.000 0.000 0.209 42 K C 2.272 178.806 176.600 -0.110 0.000 1.048 42 K CA 1.637 57.783 56.287 -0.234 0.000 0.927 42 K CB -0.036 32.274 32.500 -0.317 0.000 0.712 42 K HN -0.123 nan 8.250 nan 0.000 0.441 43 R N 1.137 121.589 120.500 -0.080 0.000 2.073 43 R HA -0.113 4.227 4.340 0.000 0.000 0.234 43 R C 2.072 178.449 176.300 0.129 0.000 1.134 43 R CA 1.938 58.062 56.100 0.041 0.000 0.952 43 R CB -0.042 30.254 30.300 -0.007 0.000 0.850 43 R HN 0.129 nan 8.270 nan 0.000 0.433 44 K N -0.003 120.421 120.400 0.040 0.000 2.057 44 K HA -0.177 4.143 4.320 0.000 0.000 0.207 44 K C 2.095 178.751 176.600 0.093 0.000 1.049 44 K CA 1.790 58.113 56.287 0.059 0.000 0.931 44 K CB -0.121 32.387 32.500 0.014 0.000 0.714 44 K HN 0.112 nan 8.250 nan 0.000 0.440 45 K N 0.645 121.070 120.400 0.042 0.000 2.025 45 K HA -0.116 4.204 4.320 0.000 0.000 0.207 45 K C 2.121 178.749 176.600 0.047 0.000 1.049 45 K CA 1.190 57.496 56.287 0.031 0.000 0.933 45 K CB -0.113 32.376 32.500 -0.019 0.000 0.714 45 K HN 0.131 nan 8.250 nan 0.000 0.438 46 A N 0.410 123.248 122.820 0.030 0.000 1.892 46 A HA -0.205 4.115 4.320 0.000 0.000 0.218 46 A C 1.996 179.552 177.584 -0.047 0.000 1.188 46 A CA 1.630 53.646 52.037 -0.034 0.000 0.631 46 A CB -1.006 17.937 19.000 -0.095 0.000 0.822 46 A HN 0.455 nan 8.150 nan 0.000 0.447 47 Y N -0.368 119.947 120.300 0.026 0.000 2.220 47 Y HA 0.001 4.551 4.550 0.000 0.000 0.291 47 Y C 2.931 178.959 175.900 0.214 0.000 1.129 47 Y CA 0.896 59.062 58.100 0.110 0.000 1.161 47 Y CB -0.511 38.013 38.460 0.105 0.000 0.997 47 Y HN 0.331 nan 8.280 nan 0.000 0.522 48 A N 0.123 123.107 122.820 0.273 0.000 1.902 48 A HA -0.196 4.124 4.320 0.000 0.000 0.217 48 A C 1.856 179.539 177.584 0.164 0.000 1.181 48 A CA 2.113 54.272 52.037 0.204 0.000 0.623 48 A CB -0.702 18.374 19.000 0.127 0.000 0.818 48 A HN 0.346 nan 8.150 nan 0.000 0.443 49 D N -1.200 119.266 120.400 0.110 0.000 2.117 49 D HA -0.111 4.529 4.640 0.000 0.000 0.198 49 D C 1.637 177.966 176.300 0.047 0.000 0.982 49 D CA 1.163 55.199 54.000 0.060 0.000 0.828 49 D CB -0.471 40.344 40.800 0.025 0.000 0.967 49 D HN 0.476 nan 8.370 nan 0.000 0.464 50 F N 0.216 120.080 119.950 -0.144 0.000 2.102 50 F HA -0.237 4.290 4.527 0.000 0.000 0.298 50 F C 1.885 177.518 175.800 -0.277 0.000 1.105 50 F CA 1.465 59.284 58.000 -0.302 0.000 1.239 50 F CB -0.301 38.350 39.000 -0.582 0.000 0.991 50 F HN -0.025 nan 8.300 nan 0.000 0.474 51 Y N -0.442 119.979 120.300 0.201 0.000 2.546 51 Y HA 0.035 4.585 4.550 0.000 0.000 0.287 51 Y C 2.402 178.372 175.900 0.118 0.000 1.158 51 Y CA 0.456 58.653 58.100 0.161 0.000 1.307 51 Y CB -0.403 38.177 38.460 0.200 0.000 1.036 51 Y HN -0.006 nan 8.280 nan 0.000 0.532 52 R N 0.990 121.599 120.500 0.181 0.000 2.097 52 R HA -0.155 4.185 4.340 0.000 0.000 0.236 52 R C 0.483 176.837 176.300 0.091 0.000 1.135 52 R CA 1.991 58.162 56.100 0.120 0.000 0.934 52 R CB -0.067 30.275 30.300 0.070 0.000 0.846 52 R HN 0.185 nan 8.270 nan 0.000 0.431 53 N N -0.336 118.391 118.700 0.046 0.000 2.401 53 N HA -0.019 4.721 4.740 0.000 0.000 0.264 53 N C -1.361 174.153 175.510 0.006 0.000 1.238 53 N CA -0.208 52.853 53.050 0.018 0.000 0.889 53 N CB 0.626 39.105 38.487 -0.014 0.000 1.196 53 N HN 0.185 nan 8.380 nan 0.000 0.511 54 Y N 1.828 122.069 120.300 -0.099 0.000 2.442 54 Y HA 0.124 4.674 4.550 0.000 0.000 0.330 54 Y C 0.052 175.929 175.900 -0.039 0.000 1.129 54 Y CA -0.161 57.846 58.100 -0.155 0.000 1.365 54 Y CB 0.579 38.951 38.460 -0.147 0.000 1.233 54 Y HN -0.021 nan 8.280 nan 0.000 0.529 55 D N 4.112 124.105 120.400 -0.678 0.000 2.461 55 D HA 0.107 4.747 4.640 0.000 0.000 0.240 55 D C 0.595 176.416 176.300 -0.798 0.000 1.094 55 D CA 0.114 53.797 54.000 -0.529 0.000 0.868 55 D CB 1.201 41.840 40.800 -0.268 0.000 1.062 55 D HN 0.761 nan 8.370 nan 0.000 0.530 56 S N 3.562 118.840 115.700 -0.703 0.000 2.382 56 S HA -0.174 4.296 4.470 0.000 0.000 0.228 56 S C 1.872 176.423 174.600 -0.080 0.000 1.027 56 S CA 0.429 58.400 58.200 -0.382 0.000 0.991 56 S CB -0.032 63.141 63.200 -0.045 0.000 0.823 56 S HN 0.428 nan 8.310 nan 0.000 0.469 57 M N 1.856 121.418 119.600 -0.062 0.000 2.132 57 M HA 0.093 4.573 4.480 0.000 0.000 0.263 57 M C 2.322 178.678 176.300 0.093 0.000 1.065 57 M CA 1.508 56.843 55.300 0.057 0.000 1.122 57 M CB -1.062 31.551 32.600 0.022 0.000 1.365 57 M HN 0.486 nan 8.290 nan 0.000 0.411 58 K N 0.035 120.425 120.400 -0.016 0.000 2.057 58 K HA -0.219 4.101 4.320 0.000 0.000 0.207 58 K C 1.681 178.289 176.600 0.013 0.000 1.049 58 K CA 1.820 58.098 56.287 -0.015 0.000 0.931 58 K CB -0.118 32.343 32.500 -0.065 0.000 0.714 58 K HN 0.112 nan 8.250 nan 0.000 0.440 59 D N 0.104 120.508 120.400 0.006 0.000 2.117 59 D HA -0.211 4.429 4.640 0.000 0.000 0.197 59 D C 1.736 178.144 176.300 0.181 0.000 0.987 59 D CA 1.084 55.148 54.000 0.106 0.000 0.829 59 D CB -0.207 40.718 40.800 0.209 0.000 0.961 59 D HN 0.318 nan 8.370 nan 0.000 0.460 60 F N 0.860 120.873 119.950 0.104 0.000 2.146 60 F HA -0.085 4.442 4.527 0.000 0.000 0.298 60 F C 2.181 178.084 175.800 0.173 0.000 1.096 60 F CA 1.187 59.294 58.000 0.179 0.000 1.275 60 F CB -0.076 38.983 39.000 0.099 0.000 1.008 60 F HN -0.154 nan 8.300 nan 0.000 0.480 61 E N 0.878 121.035 120.200 -0.072 0.000 2.085 61 E HA -0.210 4.140 4.350 0.000 0.000 0.194 61 E C 2.044 178.531 176.600 -0.188 0.000 0.994 61 E CA 1.846 58.136 56.400 -0.184 0.000 0.801 61 E CB -0.269 29.425 29.700 -0.009 0.000 0.743 61 E HN 0.601 nan 8.360 nan 0.000 0.453 62 E N -0.529 119.612 120.200 -0.099 0.000 2.051 62 E HA -0.180 4.170 4.350 0.000 0.000 0.192 62 E C 2.148 178.675 176.600 -0.122 0.000 0.991 62 E CA 1.247 57.598 56.400 -0.081 0.000 0.799 62 E CB -0.186 29.495 29.700 -0.032 0.000 0.748 62 E HN 0.312 nan 8.360 nan 0.000 0.449 63 M N 0.198 119.721 119.600 -0.128 0.000 2.159 63 M HA -0.150 4.330 4.480 0.000 0.000 0.263 63 M C 2.497 178.605 176.300 -0.321 0.000 1.063 63 M CA 1.227 56.399 55.300 -0.213 0.000 1.110 63 M CB -0.167 32.348 32.600 -0.141 0.000 1.374 63 M HN 0.001 nan 8.290 nan 0.000 0.411 64 R N 0.859 121.175 120.500 -0.308 0.000 2.066 64 R HA -0.140 4.200 4.340 0.000 0.000 0.232 64 R C 1.963 178.176 176.300 -0.146 0.000 1.131 64 R CA 1.576 57.553 56.100 -0.206 0.000 0.955 64 R CB 0.003 30.034 30.300 -0.449 0.000 0.851 64 R HN 0.253 nan 8.270 nan 0.000 0.432 65 K N -0.206 120.103 120.400 -0.152 0.000 2.152 65 K HA -0.089 4.231 4.320 0.000 0.000 0.206 65 K C 1.818 178.364 176.600 -0.091 0.000 1.048 65 K CA 1.354 57.583 56.287 -0.095 0.000 0.933 65 K CB -0.051 32.401 32.500 -0.080 0.000 0.721 65 K HN 0.216 nan 8.250 nan 0.000 0.447 66 A N 0.426 123.174 122.820 -0.120 0.000 2.206 66 A HA 0.129 4.449 4.320 0.000 0.000 0.211 66 A C 1.386 178.898 177.584 -0.121 0.000 1.158 66 A CA 0.848 52.817 52.037 -0.113 0.000 0.761 66 A CB -0.458 18.466 19.000 -0.128 0.000 0.801 66 A HN 0.404 nan 8.150 nan 0.000 0.473 67 G N 0.066 108.788 108.800 -0.130 0.000 2.176 67 G HA2 -0.306 3.654 3.960 0.000 0.000 0.252 67 G HA3 -0.306 3.654 3.960 0.000 0.000 0.252 67 G C 0.707 175.516 174.900 -0.151 0.000 1.024 67 G CA 0.533 45.571 45.100 -0.103 0.000 0.755 67 G HN 1.253 nan 8.290 nan 0.000 0.507 68 I N -3.630 116.747 120.570 -0.320 0.000 2.876 68 I HA 0.406 4.576 4.170 0.000 0.000 0.264 68 I C 1.200 177.120 176.117 -0.328 0.000 1.204 68 I CA -0.131 60.942 61.300 -0.378 0.000 1.485 68 I CB -0.066 37.607 38.000 -0.544 0.000 1.103 68 I HN 0.094 nan 8.210 nan 0.000 0.446 69 F N 1.502 121.465 119.950 0.021 0.000 2.375 69 F HA 0.257 4.784 4.527 0.000 0.000 0.333 69 F C 1.635 177.463 175.800 0.047 0.000 1.104 69 F CA -0.345 57.689 58.000 0.056 0.000 1.149 69 F CB 1.084 40.149 39.000 0.109 0.000 1.190 69 F HN -0.060 nan 8.300 nan 0.000 0.533 70 Q N 0.751 120.727 119.800 0.294 0.000 2.297 70 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 70 Q C 1.764 177.847 176.000 0.138 0.000 0.931 70 Q CA 1.175 57.076 55.803 0.162 0.000 0.885 70 Q CB 0.236 29.051 28.738 0.128 0.000 0.991 70 Q HN 0.794 nan 8.270 nan 0.000 0.498 71 S N -1.287 114.502 115.700 0.149 0.000 2.511 71 S HA 0.412 4.882 4.470 0.000 0.000 0.214 71 S C 0.310 174.967 174.600 0.094 0.000 0.997 71 S CA -0.033 58.217 58.200 0.083 0.000 0.908 71 S CB 1.013 64.228 63.200 0.024 0.000 0.803 71 S HN 0.268 nan 8.310 nan 0.000 0.504 72 A N 1.688 124.614 122.820 0.176 0.000 2.411 72 A HA 0.727 5.047 4.320 0.000 0.000 0.285 72 A C -0.366 177.352 177.584 0.223 0.000 1.129 72 A CA -0.796 51.370 52.037 0.215 0.000 0.736 72 A CB 1.078 20.288 19.000 0.350 0.000 1.186 72 A HN 0.116 nan 8.150 nan 0.000 0.445 73 K N 0.000 120.483 120.400 0.138 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.344 56.287 0.095 0.000 0.838 73 K CB 0.000 32.540 32.500 0.066 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543