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 3dvh_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EPDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.648 176.600 0.080 0.000 0.988 5 K CA 0.000 56.316 56.287 0.049 0.000 0.838 5 K CB 0.000 32.521 32.500 0.034 0.000 1.064 6 A N 1.399 124.274 122.820 0.092 0.000 2.312 6 A HA 0.629 4.948 4.320 -0.002 0.000 0.326 6 A C -0.844 176.811 177.584 0.118 0.000 1.172 6 A CA -0.470 51.660 52.037 0.155 0.000 0.821 6 A CB 1.094 20.189 19.000 0.158 0.000 1.166 6 A HN 0.148 nan 8.150 nan 0.000 0.493 7 V N 4.453 124.464 119.914 0.161 0.000 2.350 7 V HA 0.228 4.346 4.120 -0.002 0.000 0.285 7 V C -0.407 175.787 176.094 0.166 0.000 1.014 7 V CA -0.577 61.788 62.300 0.109 0.000 0.831 7 V CB 1.170 33.019 31.823 0.043 0.000 1.000 7 V HN 0.695 nan 8.190 nan 0.000 0.433 8 I N 5.611 126.248 120.570 0.111 0.000 2.505 8 I HA 0.236 4.405 4.170 -0.002 0.000 0.287 8 I C 1.306 177.491 176.117 0.114 0.000 1.104 8 I CA 0.213 61.584 61.300 0.119 0.000 1.387 8 I CB 0.586 38.613 38.000 0.044 0.000 1.404 8 I HN 0.619 nan 8.210 nan 0.000 0.528 9 K N 4.446 124.919 120.400 0.122 0.000 2.166 9 K HA 0.039 4.358 4.320 -0.002 0.000 0.201 9 K C 0.415 177.154 176.600 0.233 0.000 1.052 9 K CA 0.648 57.019 56.287 0.140 0.000 0.969 9 K CB 0.091 32.636 32.500 0.075 0.000 0.761 9 K HN 0.626 nan 8.250 nan 0.000 0.459 10 N N -0.611 118.276 118.700 0.312 0.000 2.537 10 N HA 0.292 5.030 4.740 -0.002 0.000 0.281 10 N C -2.130 173.611 175.510 0.385 0.000 1.097 10 N CA -0.163 53.094 53.050 0.344 0.000 0.964 10 N CB 1.628 40.367 38.487 0.420 0.000 1.588 10 N HN 0.030 nan 8.380 nan 0.000 0.511 11 A N 2.220 125.198 122.820 0.264 0.000 2.365 11 A HA 0.566 4.885 4.320 -0.002 0.000 0.318 11 A C -1.349 176.362 177.584 0.210 0.000 1.091 11 A CA -0.523 51.658 52.037 0.241 0.000 0.763 11 A CB 1.356 20.424 19.000 0.114 0.000 1.248 11 A HN 0.628 nan 8.150 nan 0.000 0.442 12 D N 2.007 122.546 120.400 0.231 0.000 2.412 12 D HA 0.531 5.170 4.640 -0.002 0.000 0.276 12 D C -0.801 175.573 176.300 0.123 0.000 1.196 12 D CA 0.106 54.190 54.000 0.139 0.000 0.905 12 D CB 0.123 40.993 40.800 0.118 0.000 1.081 12 D HN 0.611 nan 8.370 nan 0.000 0.502 13 M N 1.653 121.296 119.600 0.071 0.000 2.569 13 M HA 0.216 4.694 4.480 -0.002 0.000 0.287 13 M C -1.241 175.054 176.300 -0.008 0.000 1.130 13 M CA -0.499 54.810 55.300 0.015 0.000 0.885 13 M CB 1.715 34.337 32.600 0.037 0.000 1.759 13 M HN 0.152 nan 8.290 nan 0.000 0.515 14 S N 2.001 117.676 115.700 -0.041 0.000 2.568 14 S HA 0.129 4.597 4.470 -0.002 0.000 0.282 14 S C 0.538 175.122 174.600 -0.027 0.000 1.338 14 S CA 0.249 58.432 58.200 -0.028 0.000 1.045 14 S CB 0.796 63.978 63.200 -0.030 0.000 0.873 14 S HN 0.857 nan 8.310 nan 0.000 0.516 15 E N 1.707 121.898 120.200 -0.014 0.000 2.097 15 E HA -0.262 4.087 4.350 -0.002 0.000 0.196 15 E C 2.084 178.671 176.600 -0.020 0.000 1.000 15 E CA 1.774 58.162 56.400 -0.019 0.000 0.804 15 E CB -0.214 29.481 29.700 -0.010 0.000 0.740 15 E HN 1.013 nan 8.360 nan 0.000 0.454 16 E N 0.736 120.933 120.200 -0.006 0.000 2.150 16 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 16 E C 2.105 178.716 176.600 0.019 0.000 0.985 16 E CA 0.948 57.354 56.400 0.011 0.000 0.814 16 E CB -0.232 29.485 29.700 0.029 0.000 0.752 16 E HN 0.244 nan 8.360 nan 0.000 0.466 17 M N 0.547 120.134 119.600 -0.021 0.000 2.236 17 M HA -0.125 4.354 4.480 -0.002 0.000 0.266 17 M C 2.236 178.535 176.300 -0.001 0.000 1.070 17 M CA 1.319 56.581 55.300 -0.064 0.000 1.137 17 M CB 0.163 32.611 32.600 -0.253 0.000 1.378 17 M HN 0.050 nan 8.290 nan 0.000 0.426 18 Q N -0.052 119.712 119.800 -0.060 0.000 2.077 18 Q HA -0.308 4.030 4.340 -0.002 0.000 0.206 18 Q C 2.074 177.971 176.000 -0.171 0.000 0.989 18 Q CA 2.156 57.872 55.803 -0.146 0.000 0.853 18 Q CB -0.308 28.351 28.738 -0.131 0.000 0.907 18 Q HN 0.512 nan 8.270 nan 0.000 0.418 19 Q N 0.957 120.708 119.800 -0.082 0.000 2.050 19 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 19 Q C 1.386 177.381 176.000 -0.009 0.000 0.980 19 Q CA 1.751 57.519 55.803 -0.059 0.000 0.840 19 Q CB -0.179 28.545 28.738 -0.024 0.000 0.898 19 Q HN 0.295 nan 8.270 nan 0.000 0.424 20 D N -0.224 120.215 120.400 0.066 0.000 2.116 20 D HA -0.191 4.448 4.640 -0.002 0.000 0.193 20 D C 1.626 178.082 176.300 0.260 0.000 0.998 20 D CA 1.699 55.799 54.000 0.166 0.000 0.836 20 D CB -0.442 40.483 40.800 0.209 0.000 0.951 20 D HN 0.411 nan 8.370 nan 0.000 0.449 21 A N 0.499 123.438 122.820 0.198 0.000 1.877 21 A HA -0.152 4.166 4.320 -0.002 0.000 0.216 21 A C 2.583 180.114 177.584 -0.088 0.000 1.186 21 A CA 1.469 53.460 52.037 -0.077 0.000 0.620 21 A CB -0.789 17.965 19.000 -0.410 0.000 0.822 21 A HN 0.159 nan 8.150 nan 0.000 0.443 22 V N 0.663 120.403 119.914 -0.290 0.000 2.295 22 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 22 V C 2.180 178.313 176.094 0.064 0.000 1.049 22 V CA 2.360 64.556 62.300 -0.172 0.000 1.024 22 V CB -0.864 30.812 31.823 -0.246 0.000 0.648 22 V HN 0.497 nan 8.190 nan 0.000 0.447 23 D N -0.866 119.568 120.400 0.057 0.000 2.117 23 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 23 D C 2.148 178.540 176.300 0.152 0.000 0.987 23 D CA 1.594 55.650 54.000 0.092 0.000 0.829 23 D CB -0.641 40.205 40.800 0.076 0.000 0.961 23 D HN 0.509 nan 8.370 nan 0.000 0.460 24 C N 0.921 120.344 119.300 0.206 0.000 2.432 24 C HA 0.011 4.469 4.460 -0.002 0.000 0.277 24 C C 2.829 178.006 174.990 0.313 0.000 1.249 24 C CA 1.386 60.583 59.018 0.298 0.000 1.725 24 C CB -1.039 26.894 27.740 0.322 0.000 2.028 24 C HN 0.326 nan 8.230 nan 0.000 0.477 25 A N -0.620 122.355 122.820 0.258 0.000 1.969 25 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 25 A C 2.258 179.929 177.584 0.145 0.000 1.169 25 A CA 2.318 54.487 52.037 0.220 0.000 0.635 25 A CB -1.115 18.063 19.000 0.297 0.000 0.810 25 A HN 0.631 nan 8.150 nan 0.000 0.445 26 T N 0.285 114.924 114.554 0.143 0.000 2.674 26 T HA -0.200 4.148 4.350 -0.002 0.000 0.265 26 T C 2.060 176.777 174.700 0.029 0.000 1.039 26 T CA 1.897 64.046 62.100 0.081 0.000 1.150 26 T CB -0.303 68.611 68.868 0.077 0.000 0.864 26 T HN 0.653 nan 8.240 nan 0.000 0.427 27 Q N 0.681 120.505 119.800 0.039 0.000 2.135 27 Q HA -0.050 4.288 4.340 -0.002 0.000 0.204 27 Q C 2.654 178.505 176.000 -0.249 0.000 0.981 27 Q CA 1.517 57.288 55.803 -0.054 0.000 0.856 27 Q CB -0.346 28.424 28.738 0.053 0.000 0.902 27 Q HN 0.555 nan 8.270 nan 0.000 0.425 28 A N 0.735 123.424 122.820 -0.218 0.000 1.898 28 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 28 A C 2.024 179.561 177.584 -0.078 0.000 1.181 28 A CA 1.033 52.912 52.037 -0.264 0.000 0.620 28 A CB -0.611 18.419 19.000 0.049 0.000 0.819 28 A HN 0.310 nan 8.150 nan 0.000 0.442 29 L N -0.708 120.494 121.223 -0.036 0.000 2.275 29 L HA -0.163 4.175 4.340 -0.002 0.000 0.215 29 L C 2.403 179.239 176.870 -0.056 0.000 1.119 29 L CA 1.191 56.020 54.840 -0.018 0.000 0.790 29 L CB -0.409 41.650 42.059 0.001 0.000 0.919 29 L HN 0.514 nan 8.230 nan 0.000 0.443 30 E N -0.128 120.012 120.200 -0.101 0.000 2.122 30 E HA -0.127 4.221 4.350 -0.002 0.000 0.190 30 E C 1.922 178.399 176.600 -0.206 0.000 0.977 30 E CA 0.679 57.005 56.400 -0.123 0.000 0.820 30 E CB 0.207 29.842 29.700 -0.107 0.000 0.770 30 E HN 0.411 nan 8.360 nan 0.000 0.462 31 K N -0.421 119.777 120.400 -0.338 0.000 2.323 31 K HA 0.076 4.394 4.320 -0.002 0.000 0.197 31 K C -0.201 175.850 176.600 -0.915 0.000 1.043 31 K CA 0.504 56.410 56.287 -0.636 0.000 0.997 31 K CB 0.491 32.516 32.500 -0.792 0.000 0.807 31 K HN 0.021 nan 8.250 nan 0.000 0.497 32 Y N -0.756 119.471 120.300 -0.122 0.000 2.545 32 Y HA 0.280 4.829 4.550 -0.002 0.000 0.348 32 Y C 0.669 176.538 175.900 -0.051 0.000 1.002 32 Y CA -1.189 56.868 58.100 -0.072 0.000 1.039 32 Y CB 1.254 39.678 38.460 -0.059 0.000 1.271 32 Y HN -0.216 nan 8.280 nan 0.000 0.467 33 N N 0.854 119.639 118.700 0.141 0.000 2.499 33 N HA 0.102 4.841 4.740 -0.002 0.000 0.182 33 N C 0.181 175.729 175.510 0.063 0.000 1.034 33 N CA 0.441 53.534 53.050 0.071 0.000 0.882 33 N CB 0.657 39.168 38.487 0.041 0.000 1.125 33 N HN 0.715 nan 8.380 nan 0.000 0.436 34 I N -0.055 120.557 120.570 0.069 0.000 2.532 34 I HA 0.217 4.386 4.170 -0.002 0.000 0.292 34 I C 1.082 177.208 176.117 0.015 0.000 1.014 34 I CA -0.474 60.847 61.300 0.034 0.000 1.340 34 I CB 1.308 39.323 38.000 0.025 0.000 1.422 34 I HN -0.113 nan 8.210 nan 0.000 0.528 35 E N 3.797 123.998 120.200 0.002 0.000 2.077 35 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 35 E C -0.945 175.630 176.600 -0.040 0.000 0.989 35 E CA 1.501 57.891 56.400 -0.016 0.000 0.800 35 E CB -1.115 28.576 29.700 -0.015 0.000 0.746 35 E HN 0.717 nan 8.360 nan 0.000 0.452 36 P HA -0.142 nan 4.420 nan 0.000 0.216 36 P C 0.471 177.716 177.300 -0.091 0.000 1.150 36 P CA 1.278 64.341 63.100 -0.060 0.000 0.837 36 P CB 0.067 31.739 31.700 -0.047 0.000 0.786 37 D N -0.619 119.711 120.400 -0.117 0.000 2.097 37 D HA -0.097 4.541 4.640 -0.002 0.000 0.197 37 D C 2.043 178.156 176.300 -0.313 0.000 0.984 37 D CA 0.905 54.741 54.000 -0.273 0.000 0.826 37 D CB -0.839 39.793 40.800 -0.279 0.000 0.973 37 D HN 0.164 nan 8.370 nan 0.000 0.460 38 I N 1.343 121.845 120.570 -0.113 0.000 2.118 38 I HA -0.322 3.846 4.170 -0.002 0.000 0.241 38 I C 2.505 178.623 176.117 0.002 0.000 1.070 38 I CA 1.401 62.698 61.300 -0.005 0.000 1.327 38 I CB -0.368 37.646 38.000 0.024 0.000 1.034 38 I HN -0.065 nan 8.210 nan 0.000 0.405 39 A N 0.713 123.510 122.820 -0.040 0.000 1.892 39 A HA -0.253 4.065 4.320 -0.002 0.000 0.218 39 A C 2.538 180.102 177.584 -0.032 0.000 1.188 39 A CA 2.317 54.328 52.037 -0.043 0.000 0.631 39 A CB -1.047 17.912 19.000 -0.068 0.000 0.822 39 A HN 0.479 nan 8.150 nan 0.000 0.447 40 A N -1.711 121.072 122.820 -0.061 0.000 1.902 40 A HA -0.104 4.214 4.320 -0.002 0.000 0.217 40 A C 2.155 179.716 177.584 -0.039 0.000 1.181 40 A CA 1.686 53.683 52.037 -0.067 0.000 0.623 40 A CB -0.849 18.084 19.000 -0.111 0.000 0.818 40 A HN 0.763 nan 8.150 nan 0.000 0.443 41 Y N 0.592 120.796 120.300 -0.159 0.000 2.128 41 Y HA -0.224 4.324 4.550 -0.003 0.000 0.284 41 Y C 2.009 177.911 175.900 0.003 0.000 1.154 41 Y CA 2.071 60.133 58.100 -0.064 0.000 1.149 41 Y CB -0.257 38.212 38.460 0.016 0.000 0.976 41 Y HN 0.280 nan 8.280 nan 0.000 0.505 42 I N 0.230 120.885 120.570 0.141 0.000 2.202 42 I HA -0.288 3.880 4.170 -0.002 0.000 0.242 42 I C 2.618 178.704 176.117 -0.051 0.000 1.091 42 I CA 1.460 62.791 61.300 0.051 0.000 1.368 42 I CB -0.597 37.429 38.000 0.044 0.000 1.058 42 I HN 0.120 nan 8.210 nan 0.000 0.410 43 K N 1.975 122.350 120.400 -0.041 0.000 2.034 43 K HA -0.247 4.071 4.320 -0.002 0.000 0.214 43 K C 2.007 178.606 176.600 -0.001 0.000 1.051 43 K CA 1.929 58.211 56.287 -0.009 0.000 0.931 43 K CB -0.172 32.321 32.500 -0.013 0.000 0.715 43 K HN 0.310 nan 8.250 nan 0.000 0.446 44 K N 0.104 120.469 120.400 -0.060 0.000 2.103 44 K HA -0.075 4.244 4.320 -0.002 0.000 0.204 44 K C 2.056 178.590 176.600 -0.110 0.000 1.052 44 K CA 0.884 57.127 56.287 -0.073 0.000 0.945 44 K CB 0.026 32.470 32.500 -0.094 0.000 0.722 44 K HN 0.162 nan 8.250 nan 0.000 0.443 45 E N 0.478 120.561 120.200 -0.195 0.000 2.077 45 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 45 E C 1.922 178.461 176.600 -0.102 0.000 0.989 45 E CA 1.139 57.422 56.400 -0.196 0.000 0.800 45 E CB -0.234 29.301 29.700 -0.275 0.000 0.746 45 E HN 0.197 nan 8.360 nan 0.000 0.452 46 F N 2.145 121.917 119.950 -0.298 0.000 2.102 46 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 46 F C 2.090 177.759 175.800 -0.218 0.000 1.105 46 F CA 1.331 59.049 58.000 -0.470 0.000 1.239 46 F CB -0.445 37.879 39.000 -1.127 0.000 0.991 46 F HN -0.032 nan 8.300 nan 0.000 0.474 47 D N 0.095 120.581 120.400 0.143 0.000 2.116 47 D HA -0.240 4.398 4.640 -0.002 0.000 0.193 47 D C 2.190 178.531 176.300 0.069 0.000 0.998 47 D CA 1.577 55.714 54.000 0.228 0.000 0.836 47 D CB -0.461 40.421 40.800 0.137 0.000 0.951 47 D HN 0.273 nan 8.370 nan 0.000 0.449 48 K N 0.901 121.278 120.400 -0.038 0.000 2.002 48 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 48 K C 2.066 178.571 176.600 -0.158 0.000 1.048 48 K CA 1.401 57.634 56.287 -0.090 0.000 0.930 48 K CB 0.039 32.469 32.500 -0.116 0.000 0.714 48 K HN -0.066 nan 8.250 nan 0.000 0.438 49 K N -0.939 119.286 120.400 -0.292 0.000 2.076 49 K HA -0.090 4.228 4.320 -0.002 0.000 0.204 49 K C 1.059 177.295 176.600 -0.606 0.000 1.051 49 K CA 1.236 57.201 56.287 -0.538 0.000 0.949 49 K CB 0.110 32.122 32.500 -0.813 0.000 0.726 49 K HN 0.258 nan 8.250 nan 0.000 0.443 50 Y N 0.589 120.812 120.300 -0.129 0.000 2.531 50 Y HA 0.250 4.798 4.550 -0.002 0.000 0.249 50 Y C -0.727 175.320 175.900 0.246 0.000 1.168 50 Y CA -0.638 57.510 58.100 0.080 0.000 1.226 50 Y CB 0.266 38.822 38.460 0.161 0.000 1.177 50 Y HN 0.140 nan 8.280 nan 0.000 0.527 51 N N -0.597 118.252 118.700 0.248 0.000 4.790 51 N HA -0.132 4.607 4.740 -0.002 0.000 0.352 51 N C -3.072 172.608 175.510 0.285 0.000 1.812 51 N CA -0.401 52.769 53.050 0.200 0.000 2.823 51 N CB -0.603 37.962 38.487 0.130 0.000 0.434 51 N HN -0.064 nan 8.380 nan 0.000 0.755 52 P HA 0.074 nan 4.420 nan 0.000 0.270 52 P C -0.778 176.475 177.300 -0.080 0.000 1.223 52 P CA 0.244 63.387 63.100 0.072 0.000 0.785 52 P CB 0.518 32.228 31.700 0.017 0.000 0.923 53 T N 1.727 116.142 114.554 -0.231 0.000 2.815 53 T HA 0.322 4.670 4.350 -0.002 0.000 0.289 53 T C -0.745 173.624 174.700 -0.552 0.000 1.000 53 T CA -0.135 61.802 62.100 -0.271 0.000 0.958 53 T CB 0.207 68.941 68.868 -0.224 0.000 0.944 53 T HN 0.279 nan 8.240 nan 0.000 0.442 54 W N 1.940 123.026 121.300 -0.358 0.000 2.448 54 W HA 0.567 5.225 4.660 -0.002 0.000 0.339 54 W C 0.332 176.390 176.519 -0.768 0.000 1.124 54 W CA -0.421 56.687 57.345 -0.394 0.000 1.262 54 W CB 0.717 30.126 29.460 -0.084 0.000 1.251 54 W HN 0.670 nan 8.180 nan 0.000 0.597 55 H N 0.500 119.454 119.070 -0.193 0.000 2.768 55 H HA 0.595 5.151 4.556 -0.001 0.000 0.371 55 H C -1.004 174.226 175.328 -0.164 0.000 1.151 55 H CA -0.956 54.922 56.048 -0.284 0.000 1.165 55 H CB 1.882 31.309 29.762 -0.558 0.000 1.722 55 H HN 0.455 nan 8.280 nan 0.000 0.543 56 C N 4.080 123.402 119.300 0.037 0.000 2.608 56 C HA 0.631 5.090 4.460 -0.002 0.000 0.325 56 C C -1.559 173.409 174.990 -0.037 0.000 1.147 56 C CA -0.501 58.526 59.018 0.015 0.000 1.359 56 C CB -0.060 27.666 27.740 -0.024 0.000 1.912 56 C HN 0.702 nan 8.230 nan 0.000 0.466 57 I N 6.181 126.698 120.570 -0.089 0.000 2.465 57 I HA 0.594 4.763 4.170 -0.002 0.000 0.291 57 I C -0.437 175.504 176.117 -0.294 0.000 1.014 57 I CA -0.589 60.535 61.300 -0.293 0.000 1.093 57 I CB 1.514 39.165 38.000 -0.581 0.000 1.267 57 I HN 0.367 nan 8.210 nan 0.000 0.431 58 V N 4.558 124.311 119.914 -0.268 0.000 2.525 58 V HA 0.953 5.071 4.120 -0.002 0.000 0.299 58 V C 0.192 176.264 176.094 -0.037 0.000 1.034 58 V CA -0.282 61.946 62.300 -0.120 0.000 0.863 58 V CB 1.816 33.585 31.823 -0.090 0.000 0.999 58 V HN 1.055 nan 8.190 nan 0.000 0.423 59 G N 3.732 112.635 108.800 0.173 0.000 2.466 59 G HA2 0.428 4.387 3.960 -0.002 0.000 0.291 59 G HA3 0.428 4.387 3.960 -0.002 0.000 0.291 59 G C -0.420 174.616 174.900 0.226 0.000 1.460 59 G CA -0.720 44.523 45.100 0.237 0.000 0.791 59 G HN 0.486 nan 8.290 nan 0.000 0.505 60 R N -0.482 120.115 120.500 0.162 0.000 2.265 60 R HA 0.215 4.553 4.340 -0.002 0.000 0.194 60 R C 0.451 176.815 176.300 0.106 0.000 0.931 60 R CA 0.194 56.361 56.100 0.113 0.000 1.032 60 R CB 0.446 30.799 30.300 0.088 0.000 0.980 60 R HN 0.387 nan 8.270 nan 0.000 0.497 61 N N 0.719 119.515 118.700 0.161 0.000 2.581 61 N HA 0.140 4.879 4.740 -0.002 0.000 0.279 61 N C -1.739 173.908 175.510 0.228 0.000 1.124 61 N CA -0.291 52.830 53.050 0.119 0.000 0.833 61 N CB 1.168 39.709 38.487 0.091 0.000 1.338 61 N HN -0.058 nan 8.380 nan 0.000 0.533 62 F N 0.128 120.114 119.950 0.060 0.000 2.708 62 F HA 0.726 5.251 4.527 -0.003 0.000 0.309 62 F C -0.736 175.089 175.800 0.042 0.000 1.120 62 F CA -0.818 57.207 58.000 0.041 0.000 0.978 62 F CB 0.759 39.774 39.000 0.025 0.000 1.283 62 F HN 0.201 nan 8.300 nan 0.000 0.439 63 G N 0.420 109.340 108.800 0.200 0.000 2.537 63 G HA2 0.741 4.700 3.960 -0.002 0.000 0.308 63 G HA3 0.741 4.700 3.960 -0.002 0.000 0.308 63 G C -1.630 173.399 174.900 0.215 0.000 1.237 63 G CA -0.649 44.509 45.100 0.097 0.000 0.968 63 G HN 1.415 nan 8.290 nan 0.000 0.481 64 S N -1.316 114.456 115.700 0.120 0.000 2.579 64 S HA 0.699 5.167 4.470 -0.002 0.000 0.272 64 S C -1.868 172.816 174.600 0.140 0.000 1.141 64 S CA -0.821 57.455 58.200 0.126 0.000 0.843 64 S CB 2.119 65.381 63.200 0.104 0.000 1.122 64 S HN 0.967 nan 8.310 nan 0.000 0.468 65 Y N 1.453 121.735 120.300 -0.031 0.000 2.317 65 Y HA 0.553 5.103 4.550 -0.000 0.000 0.325 65 Y C -0.749 175.106 175.900 -0.074 0.000 1.066 65 Y CA -0.552 57.515 58.100 -0.054 0.000 1.203 65 Y CB 1.338 39.775 38.460 -0.039 0.000 1.127 65 Y HN 1.005 nan 8.280 nan 0.000 0.451 66 V N 1.318 121.026 119.914 -0.344 0.000 3.074 66 V HA 0.801 4.920 4.120 -0.002 0.000 0.314 66 V C -0.797 175.058 176.094 -0.398 0.000 1.117 66 V CA -0.749 61.348 62.300 -0.339 0.000 1.014 66 V CB 2.124 33.574 31.823 -0.622 0.000 1.057 66 V HN 0.587 nan 8.190 nan 0.000 0.438 67 T N 2.589 117.007 114.554 -0.228 0.000 2.809 67 T HA 0.612 4.960 4.350 -0.002 0.000 0.296 67 T C -0.677 174.005 174.700 -0.029 0.000 1.015 67 T CA -0.137 61.851 62.100 -0.187 0.000 0.954 67 T CB -0.050 68.747 68.868 -0.119 0.000 0.950 67 T HN 1.201 nan 8.240 nan 0.000 0.450 68 H N 0.163 119.181 119.070 -0.087 0.000 2.533 68 H HA 0.656 5.210 4.556 -0.002 0.000 0.343 68 H C -0.066 175.305 175.328 0.071 0.000 1.160 68 H CA -1.120 54.995 56.048 0.112 0.000 1.218 68 H CB 0.942 30.825 29.762 0.201 0.000 1.566 68 H HN 0.459 nan 8.280 nan 0.000 0.522 69 E N 1.577 121.926 120.200 0.248 0.000 2.376 69 E HA 0.011 4.359 4.350 -0.002 0.000 0.266 69 E C -0.253 176.530 176.600 0.306 0.000 1.009 69 E CA -0.362 56.116 56.400 0.130 0.000 0.902 69 E CB 0.591 30.282 29.700 -0.015 0.000 0.972 69 E HN 0.704 nan 8.360 nan 0.000 0.439 70 T N 4.275 118.929 114.554 0.166 0.000 2.891 70 T HA -0.109 4.239 4.350 -0.002 0.000 0.296 70 T C 0.353 175.273 174.700 0.365 0.000 1.025 70 T CA 0.392 62.627 62.100 0.225 0.000 1.149 70 T CB 0.043 68.970 68.868 0.098 0.000 1.007 70 T HN 0.685 nan 8.240 nan 0.000 0.528 71 R N 2.305 122.979 120.500 0.291 0.000 3.954 71 R HA -0.150 4.188 4.340 -0.002 0.000 0.422 71 R C -0.533 175.732 176.300 -0.059 0.000 1.091 71 R CA 1.387 57.562 56.100 0.124 0.000 1.168 71 R CB -2.733 27.599 30.300 0.053 0.000 1.752 71 R HN 0.884 nan 8.270 nan 0.000 0.547 72 H N -1.301 117.913 119.070 0.239 0.000 2.471 72 H HA 0.526 5.081 4.556 -0.002 0.000 0.234 72 H C -1.122 174.421 175.328 0.357 0.000 1.388 72 H CA -0.275 55.926 56.048 0.254 0.000 1.198 72 H CB 0.307 30.059 29.762 -0.016 0.000 1.714 72 H HN 0.135 nan 8.280 nan 0.000 0.536 73 F N 1.298 121.332 119.950 0.141 0.000 2.604 73 F HA 0.550 5.075 4.527 -0.003 0.000 0.316 73 F C -2.203 173.626 175.800 0.049 0.000 1.136 73 F CA -1.077 56.933 58.000 0.016 0.000 0.989 73 F CB 1.311 39.905 39.000 -0.676 0.000 1.258 73 F HN 0.139 nan 8.300 nan 0.000 0.451 74 I N 6.260 126.604 120.570 -0.377 0.000 2.692 74 I HA 0.426 4.594 4.170 -0.002 0.000 0.293 74 I C -2.392 173.589 176.117 -0.228 0.000 1.200 74 I CA -0.780 60.425 61.300 -0.159 0.000 1.036 74 I CB 2.053 40.056 38.000 0.005 0.000 1.258 74 I HN 0.692 nan 8.210 nan 0.000 0.421 75 Y N 8.893 129.118 120.300 -0.126 0.000 2.329 75 Y HA 0.677 5.226 4.550 -0.001 0.000 0.328 75 Y C -1.674 174.347 175.900 0.202 0.000 0.992 75 Y CA -1.316 56.764 58.100 -0.033 0.000 1.151 75 Y CB 1.182 39.636 38.460 -0.009 0.000 1.150 75 Y HN 0.438 nan 8.280 nan 0.000 0.450 76 F N 3.349 123.090 119.950 -0.348 0.000 2.662 76 F HA 0.704 5.230 4.527 -0.002 0.000 0.312 76 F C -2.464 173.122 175.800 -0.357 0.000 1.113 76 F CA -1.993 55.846 58.000 -0.269 0.000 0.951 76 F CB 1.017 39.954 39.000 -0.106 0.000 1.344 76 F HN 0.243 nan 8.300 nan 0.000 0.462 77 Y N 1.594 121.799 120.300 -0.159 0.000 2.360 77 Y HA 0.685 5.233 4.550 -0.003 0.000 0.337 77 Y C -0.860 175.027 175.900 -0.023 0.000 1.039 77 Y CA -0.917 57.072 58.100 -0.185 0.000 1.109 77 Y CB 1.951 40.323 38.460 -0.146 0.000 1.201 77 Y HN 0.634 nan 8.280 nan 0.000 0.458 78 L N 3.591 124.848 121.223 0.057 0.000 2.388 78 L HA 0.628 4.966 4.340 -0.002 0.000 0.267 78 L C 0.411 177.332 176.870 0.085 0.000 0.995 78 L CA 0.276 55.181 54.840 0.107 0.000 0.864 78 L CB 0.274 42.382 42.059 0.082 0.000 1.216 78 L HN 0.878 nan 8.230 nan 0.000 0.430 79 G N 3.873 112.730 108.800 0.095 0.000 2.556 79 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.283 79 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.283 79 G C 0.434 175.405 174.900 0.117 0.000 1.177 79 G CA 0.513 45.657 45.100 0.074 0.000 0.978 79 G HN 0.588 nan 8.290 nan 0.000 0.554 80 Q N -0.318 119.545 119.800 0.105 0.000 2.365 80 Q HA 0.410 4.749 4.340 -0.002 0.000 0.203 80 Q C 0.471 176.599 176.000 0.214 0.000 0.929 80 Q CA 0.147 56.047 55.803 0.162 0.000 0.948 80 Q CB 0.833 29.620 28.738 0.082 0.000 1.043 80 Q HN 0.342 nan 8.270 nan 0.000 0.505 81 V N 1.585 121.564 119.914 0.109 0.000 2.383 81 V HA 0.420 4.538 4.120 -0.002 0.000 0.275 81 V C 0.103 176.006 176.094 -0.319 0.000 1.036 81 V CA -0.717 61.563 62.300 -0.033 0.000 0.889 81 V CB 1.052 32.849 31.823 -0.043 0.000 0.985 81 V HN 0.215 nan 8.190 nan 0.000 0.459 82 A N 6.508 128.986 122.820 -0.571 0.000 2.363 82 A HA 0.794 5.113 4.320 -0.002 0.000 0.270 82 A C -0.581 176.797 177.584 -0.343 0.000 1.121 82 A CA -0.227 51.218 52.037 -0.988 0.000 0.800 82 A CB 0.111 18.381 19.000 -1.216 0.000 1.052 82 A HN 0.740 nan 8.150 nan 0.000 0.493 83 I N 2.345 122.579 120.570 -0.560 0.000 2.447 83 I HA 0.319 4.488 4.170 -0.002 0.000 0.287 83 I C -0.737 175.287 176.117 -0.155 0.000 1.023 83 I CA -0.348 60.680 61.300 -0.454 0.000 1.083 83 I CB 1.898 39.306 38.000 -0.988 0.000 1.245 83 I HN 0.550 nan 8.210 nan 0.000 0.434 84 L N 8.085 129.369 121.223 0.102 0.000 2.287 84 L HA 0.719 5.058 4.340 -0.002 0.000 0.287 84 L C -1.502 175.437 176.870 0.115 0.000 1.022 84 L CA -0.470 54.467 54.840 0.161 0.000 0.814 84 L CB 1.283 43.479 42.059 0.227 0.000 1.217 84 L HN 0.565 nan 8.230 nan 0.000 0.420 85 L N 7.209 128.492 121.223 0.101 0.000 2.439 85 L HA 0.817 5.155 4.340 -0.002 0.000 0.270 85 L C -1.426 175.684 176.870 0.400 0.000 0.972 85 L CA -0.283 54.662 54.840 0.175 0.000 0.836 85 L CB 1.459 43.488 42.059 -0.050 0.000 1.255 85 L HN 0.595 nan 8.230 nan 0.000 0.404 86 F N 1.859 122.017 119.950 0.347 0.000 2.713 86 F HA 0.681 5.206 4.527 -0.003 0.000 0.311 86 F C -1.499 174.382 175.800 0.136 0.000 1.141 86 F CA -1.186 57.007 58.000 0.321 0.000 0.939 86 F CB 1.198 40.364 39.000 0.278 0.000 1.325 86 F HN 0.300 nan 8.300 nan 0.000 0.453 87 K N 1.222 121.508 120.400 -0.190 0.000 2.130 87 K HA 0.522 4.841 4.320 -0.002 0.000 0.268 87 K C -0.264 176.447 176.600 0.184 0.000 0.983 87 K CA -1.045 55.048 56.287 -0.323 0.000 0.893 87 K CB 1.830 33.934 32.500 -0.661 0.000 1.066 87 K HN 0.738 nan 8.250 nan 0.000 0.450 88 S N 1.098 116.896 115.700 0.164 0.000 2.560 88 S HA 0.148 4.617 4.470 -0.002 0.000 0.284 88 S C 0.498 175.169 174.600 0.117 0.000 1.327 88 S CA -0.422 57.927 58.200 0.249 0.000 1.055 88 S CB 0.249 63.529 63.200 0.134 0.000 0.868 88 S HN 0.674 nan 8.310 nan 0.000 0.506 89 G N 0.000 108.860 108.800 0.100 0.000 5.446 89 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 89 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 89 G CA 0.000 45.103 45.100 0.005 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925