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 2oyy_1_B DATA FIRST_RESID 1 DATA SEQUENCE TWLPTLVTAT PQEGFDLAVK LSRIAVKKTQ PDAQVRDTLR AVYEKDANAL DATA SEQUENCE IAVSAVVATH FQTIAAANDY W 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.720 174.700 0.033 0.000 0.000 1 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 1 T CB 0.000 68.846 68.868 -0.037 0.000 0.000 2 W N 2.377 123.673 121.300 -0.006 0.000 2.735 2 W HA 0.447 5.103 4.660 -0.006 0.000 0.264 2 W C -0.104 176.409 176.519 -0.010 0.000 1.233 2 W CA 0.003 57.344 57.345 -0.007 0.000 1.408 2 W CB 0.043 29.497 29.460 -0.009 0.000 1.038 2 W HN 0.489 nan 8.180 nan 0.000 0.603 3 L N 4.919 125.588 121.223 -0.924 0.000 2.504 3 L HA 0.377 4.716 4.340 -0.001 0.000 0.249 3 L C -0.849 175.754 176.870 -0.446 0.000 1.120 3 L CA -1.838 52.567 54.840 -0.725 0.000 0.997 3 L CB 0.184 41.485 42.059 -1.263 0.000 1.349 3 L HN -0.310 nan 8.230 nan 0.000 0.439 4 P HA 0.028 nan 4.420 nan 0.000 0.216 4 P C -0.118 177.100 177.300 -0.137 0.000 1.153 4 P CA 0.870 63.870 63.100 -0.166 0.000 0.844 4 P CB 0.169 31.813 31.700 -0.093 0.000 0.787 5 T N -3.822 110.666 114.554 -0.110 0.000 2.853 5 T HA 0.467 4.816 4.350 -0.001 0.000 0.311 5 T C 0.464 175.124 174.700 -0.066 0.000 1.307 5 T CA -0.781 61.269 62.100 -0.083 0.000 1.019 5 T CB 1.231 70.067 68.868 -0.053 0.000 1.264 5 T HN -0.147 nan 8.240 nan 0.000 0.497 6 L N 0.629 121.813 121.223 -0.065 0.000 2.554 6 L HA 0.275 4.614 4.340 -0.001 0.000 0.225 6 L C 0.488 177.335 176.870 -0.039 0.000 1.104 6 L CA -0.150 54.659 54.840 -0.052 0.000 0.866 6 L CB 0.344 42.356 42.059 -0.078 0.000 1.047 6 L HN 0.495 nan 8.230 nan 0.000 0.468 7 V N 0.461 120.351 119.914 -0.041 0.000 2.585 7 V HA 0.069 4.188 4.120 -0.001 0.000 0.296 7 V C 0.379 176.507 176.094 0.056 0.000 1.035 7 V CA 0.618 62.904 62.300 -0.024 0.000 1.084 7 V CB 0.865 32.667 31.823 -0.034 0.000 0.953 7 V HN 0.126 nan 8.190 nan 0.000 0.483 8 T N 3.688 118.327 114.554 0.143 0.000 2.916 8 T HA 0.548 4.897 4.350 -0.001 0.000 0.298 8 T C 0.887 175.819 174.700 0.386 0.000 1.031 8 T CA 0.292 62.551 62.100 0.265 0.000 0.993 8 T CB 1.904 70.995 68.868 0.373 0.000 1.045 8 T HN 0.780 nan 8.240 nan 0.000 0.454 9 A N 3.002 125.971 122.820 0.247 0.000 1.851 9 A HA 0.089 4.409 4.320 -0.001 0.000 0.216 9 A C 1.345 179.080 177.584 0.251 0.000 1.195 9 A CA 1.881 54.047 52.037 0.215 0.000 0.622 9 A CB -0.836 18.230 19.000 0.110 0.000 0.831 9 A HN 0.838 nan 8.150 nan 0.000 0.444 10 T N -5.453 109.126 114.554 0.042 0.000 2.942 10 T HA 0.557 4.906 4.350 -0.001 0.000 0.289 10 T C -2.346 171.808 174.700 -0.909 0.000 1.044 10 T CA -1.713 60.189 62.100 -0.331 0.000 1.023 10 T CB 1.727 70.477 68.868 -0.196 0.000 1.123 10 T HN -0.066 nan 8.240 nan 0.000 0.512 11 P HA -0.108 nan 4.420 nan 0.000 0.218 11 P C 1.648 178.658 177.300 -0.483 0.000 1.148 11 P CA 0.985 63.132 63.100 -1.588 0.000 0.822 11 P CB 0.138 31.321 31.700 -0.861 0.000 0.784 12 Q N 0.175 119.786 119.800 -0.315 0.000 2.030 12 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 12 Q C 1.876 177.879 176.000 0.004 0.000 0.986 12 Q CA 1.726 57.453 55.803 -0.126 0.000 0.843 12 Q CB -0.384 28.282 28.738 -0.118 0.000 0.904 12 Q HN 0.311 nan 8.270 nan 0.000 0.420 13 E N -1.059 119.134 120.200 -0.011 0.000 2.409 13 E HA -0.089 4.261 4.350 -0.001 0.000 0.198 13 E C 1.664 178.370 176.600 0.177 0.000 1.024 13 E CA 0.502 56.950 56.400 0.080 0.000 0.861 13 E CB -0.007 29.736 29.700 0.072 0.000 0.788 13 E HN 0.531 nan 8.360 nan 0.000 0.521 14 G N 0.676 109.605 108.800 0.215 0.000 2.403 14 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 14 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 14 G C 1.260 176.498 174.900 0.563 0.000 1.154 14 G CA -0.000 45.389 45.100 0.482 0.000 0.784 14 G HN 0.218 nan 8.290 nan 0.000 0.538 15 F N 1.399 121.528 119.950 0.298 0.000 2.234 15 F HA 0.078 4.606 4.527 0.002 0.000 0.296 15 F C 2.231 178.080 175.800 0.082 0.000 1.089 15 F CA 1.146 59.208 58.000 0.104 0.000 1.343 15 F CB 0.248 39.105 39.000 -0.238 0.000 1.040 15 F HN 0.026 nan 8.300 nan 0.000 0.498 16 D N 0.328 120.878 120.400 0.248 0.000 2.097 16 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 16 D C 2.233 178.583 176.300 0.084 0.000 0.984 16 D CA 1.209 55.298 54.000 0.149 0.000 0.826 16 D CB -0.571 40.302 40.800 0.122 0.000 0.973 16 D HN 0.281 nan 8.370 nan 0.000 0.460 17 L N 1.180 122.467 121.223 0.107 0.000 2.046 17 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 17 L C 2.169 179.049 176.870 0.018 0.000 1.077 17 L CA 1.846 56.732 54.840 0.076 0.000 0.747 17 L CB -0.830 41.292 42.059 0.106 0.000 0.896 17 L HN -0.041 nan 8.230 nan 0.000 0.432 18 A N -0.895 121.948 122.820 0.038 0.000 1.865 18 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 18 A C 2.260 179.773 177.584 -0.119 0.000 1.191 18 A CA 2.391 54.415 52.037 -0.022 0.000 0.623 18 A CB -1.284 17.739 19.000 0.038 0.000 0.826 18 A HN 0.327 nan 8.150 nan 0.000 0.444 19 V N 0.567 120.393 119.914 -0.146 0.000 2.282 19 V HA -0.335 3.785 4.120 -0.001 0.000 0.249 19 V C 2.566 178.626 176.094 -0.056 0.000 1.057 19 V CA 2.568 64.811 62.300 -0.094 0.000 1.032 19 V CB -0.808 30.991 31.823 -0.041 0.000 0.645 19 V HN 0.736 nan 8.190 nan 0.000 0.447 20 K N 0.052 120.431 120.400 -0.036 0.000 2.009 20 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 20 K C 2.223 178.783 176.600 -0.067 0.000 1.049 20 K CA 1.766 58.040 56.287 -0.022 0.000 0.929 20 K CB -0.311 32.207 32.500 0.029 0.000 0.714 20 K HN 0.389 nan 8.250 nan 0.000 0.440 21 L N 1.074 122.218 121.223 -0.131 0.000 2.043 21 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 21 L C 2.522 179.217 176.870 -0.292 0.000 1.075 21 L CA 1.565 56.238 54.840 -0.279 0.000 0.752 21 L CB -0.521 41.139 42.059 -0.666 0.000 0.891 21 L HN 0.286 nan 8.230 nan 0.000 0.432 22 S N -0.481 115.103 115.700 -0.192 0.000 2.368 22 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 22 S C 1.986 176.579 174.600 -0.012 0.000 1.030 22 S CA 1.214 59.441 58.200 0.045 0.000 0.999 22 S CB -0.224 63.025 63.200 0.082 0.000 0.844 22 S HN 0.415 nan 8.310 nan 0.000 0.459 23 R N 0.638 121.106 120.500 -0.053 0.000 2.090 23 R HA 0.023 4.362 4.340 -0.001 0.000 0.228 23 R C 2.467 178.700 176.300 -0.111 0.000 1.110 23 R CA 1.319 57.378 56.100 -0.068 0.000 0.973 23 R CB -0.608 29.661 30.300 -0.051 0.000 0.869 23 R HN 0.549 nan 8.270 nan 0.000 0.440 24 I N -0.347 120.127 120.570 -0.159 0.000 2.493 24 I HA -0.087 4.083 4.170 -0.001 0.000 0.254 24 I C 2.146 178.128 176.117 -0.225 0.000 1.160 24 I CA 1.411 62.534 61.300 -0.296 0.000 1.445 24 I CB -0.235 37.421 38.000 -0.573 0.000 1.086 24 I HN -0.021 nan 8.210 nan 0.000 0.433 25 A N 0.526 123.282 122.820 -0.106 0.000 1.908 25 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 25 A C 2.416 179.962 177.584 -0.064 0.000 1.181 25 A CA 2.166 54.175 52.037 -0.047 0.000 0.627 25 A CB -1.299 17.720 19.000 0.032 0.000 0.818 25 A HN 0.375 nan 8.150 nan 0.000 0.445 26 V N -0.386 119.484 119.914 -0.073 0.000 2.719 26 V HA -0.150 3.970 4.120 -0.001 0.000 0.252 26 V C 2.460 178.506 176.094 -0.079 0.000 1.065 26 V CA 2.180 64.436 62.300 -0.073 0.000 1.086 26 V CB -0.354 31.419 31.823 -0.083 0.000 0.700 26 V HN 0.688 nan 8.190 nan 0.000 0.467 27 K N -0.026 120.310 120.400 -0.107 0.000 2.062 27 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 27 K C 2.201 178.729 176.600 -0.121 0.000 1.051 27 K CA 1.267 57.483 56.287 -0.119 0.000 0.941 27 K CB -0.038 32.362 32.500 -0.166 0.000 0.719 27 K HN 0.336 nan 8.250 nan 0.000 0.440 28 K N -0.127 120.189 120.400 -0.140 0.000 2.057 28 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 28 K C 2.322 178.885 176.600 -0.063 0.000 1.050 28 K CA 1.874 58.095 56.287 -0.110 0.000 0.935 28 K CB -0.267 32.170 32.500 -0.105 0.000 0.715 28 K HN 0.418 nan 8.250 nan 0.000 0.439 29 T N -0.998 113.524 114.554 -0.053 0.000 2.770 29 T HA -0.166 4.184 4.350 -0.001 0.000 0.263 29 T C 1.176 175.856 174.700 -0.033 0.000 1.039 29 T CA 0.738 62.817 62.100 -0.035 0.000 1.142 29 T CB 0.058 68.908 68.868 -0.030 0.000 0.868 29 T HN -0.038 nan 8.240 nan 0.000 0.435 30 Q N 2.515 122.291 119.800 -0.040 0.000 2.508 30 Q HA 0.387 4.726 4.340 -0.001 0.000 0.247 30 Q C -2.178 173.799 176.000 -0.039 0.000 1.047 30 Q CA -2.688 53.095 55.803 -0.033 0.000 0.783 30 Q CB 2.069 30.791 28.738 -0.028 0.000 1.172 30 Q HN 0.222 nan 8.270 nan 0.000 0.515 31 P HA -0.005 nan 4.420 nan 0.000 0.230 31 P C -0.140 177.142 177.300 -0.029 0.000 1.168 31 P CA 0.193 63.269 63.100 -0.040 0.000 0.793 31 P CB 0.273 31.950 31.700 -0.038 0.000 0.851 32 D N 0.994 121.382 120.400 -0.021 0.000 2.422 32 D HA 0.103 4.743 4.640 -0.001 0.000 0.263 32 D C 1.383 177.676 176.300 -0.012 0.000 1.334 32 D CA 0.093 54.085 54.000 -0.014 0.000 1.105 32 D CB 0.119 40.914 40.800 -0.009 0.000 1.107 32 D HN -0.013 nan 8.370 nan 0.000 0.522 33 A N 4.083 126.895 122.820 -0.013 0.000 2.042 33 A HA -0.266 4.054 4.320 -0.001 0.000 0.222 33 A C 1.988 179.571 177.584 -0.002 0.000 1.167 33 A CA 1.682 53.713 52.037 -0.010 0.000 0.649 33 A CB -0.473 18.520 19.000 -0.012 0.000 0.809 33 A HN 0.709 nan 8.150 nan 0.000 0.457 34 Q N 0.133 119.932 119.800 -0.002 0.000 2.046 34 Q HA -0.141 4.199 4.340 -0.001 0.000 0.200 34 Q C 2.136 178.139 176.000 0.005 0.000 0.975 34 Q CA 2.509 58.313 55.803 0.001 0.000 0.836 34 Q CB -0.362 28.375 28.738 -0.000 0.000 0.896 34 Q HN 0.769 nan 8.270 nan 0.000 0.428 35 V N -0.980 118.937 119.914 0.005 0.000 2.515 35 V HA -0.167 3.953 4.120 -0.001 0.000 0.250 35 V C 2.202 178.306 176.094 0.017 0.000 1.058 35 V CA 1.548 63.853 62.300 0.009 0.000 1.064 35 V CB -0.708 31.118 31.823 0.005 0.000 0.675 35 V HN 0.272 nan 8.190 nan 0.000 0.461 36 R N 0.250 120.759 120.500 0.015 0.000 2.105 36 R HA -0.152 4.188 4.340 -0.001 0.000 0.239 36 R C 2.178 178.505 176.300 0.046 0.000 1.135 36 R CA 1.928 58.044 56.100 0.027 0.000 0.967 36 R CB -0.630 29.678 30.300 0.013 0.000 0.861 36 R HN 0.617 nan 8.270 nan 0.000 0.442 37 D N -0.260 120.158 120.400 0.029 0.000 2.117 37 D HA -0.095 4.544 4.640 -0.001 0.000 0.197 37 D C 1.720 178.035 176.300 0.026 0.000 0.987 37 D CA 1.479 55.494 54.000 0.025 0.000 0.829 37 D CB -0.107 40.699 40.800 0.011 0.000 0.961 37 D HN 0.198 nan 8.370 nan 0.000 0.460 38 T N 1.444 116.012 114.554 0.024 0.000 2.746 38 T HA -0.087 4.263 4.350 -0.001 0.000 0.267 38 T C 2.187 176.910 174.700 0.039 0.000 1.039 38 T CA 0.696 62.809 62.100 0.023 0.000 1.142 38 T CB -0.163 68.716 68.868 0.018 0.000 0.866 38 T HN 0.157 nan 8.240 nan 0.000 0.444 39 L N 0.494 121.755 121.223 0.064 0.000 2.270 39 L HA 0.141 4.481 4.340 -0.001 0.000 0.210 39 L C 2.718 179.704 176.870 0.194 0.000 1.104 39 L CA 0.471 55.376 54.840 0.108 0.000 0.804 39 L CB -0.488 41.630 42.059 0.099 0.000 0.937 39 L HN 0.094 nan 8.230 nan 0.000 0.450 40 R N 1.954 122.553 120.500 0.166 0.000 2.083 40 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 40 R C 2.157 178.381 176.300 -0.127 0.000 1.137 40 R CA 1.961 58.117 56.100 0.094 0.000 0.951 40 R CB -0.815 29.519 30.300 0.057 0.000 0.851 40 R HN 0.268 nan 8.270 nan 0.000 0.434 41 A N -0.431 122.360 122.820 -0.049 0.000 2.125 41 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 41 A C 2.114 179.666 177.584 -0.054 0.000 1.156 41 A CA 1.605 53.604 52.037 -0.064 0.000 0.671 41 A CB -0.234 18.749 19.000 -0.028 0.000 0.794 41 A HN 0.219 nan 8.150 nan 0.000 0.459 42 V N -1.520 118.389 119.914 -0.009 0.000 2.581 42 V HA -0.120 3.999 4.120 -0.001 0.000 0.240 42 V C 2.295 178.417 176.094 0.047 0.000 1.054 42 V CA 1.389 63.705 62.300 0.026 0.000 1.076 42 V CB -1.109 30.751 31.823 0.062 0.000 0.748 42 V HN 0.805 nan 8.190 nan 0.000 0.474 43 Y N 2.346 122.647 120.300 0.001 0.000 2.365 43 Y HA -0.029 4.523 4.550 0.003 0.000 0.293 43 Y C 2.318 178.220 175.900 0.004 0.000 1.119 43 Y CA 1.333 59.435 58.100 0.003 0.000 1.203 43 Y CB -0.677 37.785 38.460 0.003 0.000 1.026 43 Y HN 0.467 nan 8.280 nan 0.000 0.549 44 E N 2.353 122.090 120.200 -0.771 0.000 2.333 44 E HA -0.195 4.155 4.350 -0.001 0.000 0.198 44 E C 1.233 177.699 176.600 -0.224 0.000 1.007 44 E CA 1.412 57.445 56.400 -0.611 0.000 0.845 44 E CB -0.354 29.009 29.700 -0.560 0.000 0.766 44 E HN 0.766 nan 8.360 nan 0.000 0.507 45 K N 0.247 120.564 120.400 -0.138 0.000 2.438 45 K HA 0.181 4.501 4.320 -0.001 0.000 0.205 45 K C -0.221 176.369 176.600 -0.016 0.000 1.033 45 K CA -0.417 55.833 56.287 -0.062 0.000 1.089 45 K CB 0.498 32.965 32.500 -0.054 0.000 0.857 45 K HN -0.114 nan 8.250 nan 0.000 0.522 46 D N 0.767 121.175 120.400 0.013 0.000 2.217 46 D HA 0.317 4.956 4.640 -0.001 0.000 0.243 46 D C 0.465 176.798 176.300 0.055 0.000 1.054 46 D CA -0.311 53.716 54.000 0.045 0.000 0.838 46 D CB 2.088 42.936 40.800 0.080 0.000 1.162 46 D HN 0.146 nan 8.370 nan 0.000 0.472 47 A N 4.225 127.069 122.820 0.040 0.000 1.855 47 A HA -0.130 4.190 4.320 -0.001 0.000 0.213 47 A C 1.743 179.356 177.584 0.047 0.000 1.195 47 A CA 1.069 53.129 52.037 0.039 0.000 0.610 47 A CB -0.620 18.396 19.000 0.026 0.000 0.837 47 A HN 0.792 nan 8.150 nan 0.000 0.444 48 N N 0.383 119.108 118.700 0.042 0.000 2.149 48 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 48 N C 1.882 177.423 175.510 0.050 0.000 1.019 48 N CA 0.995 54.068 53.050 0.039 0.000 0.857 48 N CB -0.236 38.269 38.487 0.030 0.000 0.997 48 N HN 0.512 nan 8.380 nan 0.000 0.426 49 A N 1.240 124.105 122.820 0.074 0.000 1.930 49 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 49 A C 2.144 179.802 177.584 0.124 0.000 1.175 49 A CA 0.948 53.046 52.037 0.101 0.000 0.627 49 A CB -0.550 18.558 19.000 0.181 0.000 0.815 49 A HN 0.173 nan 8.150 nan 0.000 0.443 50 L N -0.881 120.425 121.223 0.138 0.000 2.109 50 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 50 L C 2.404 179.326 176.870 0.087 0.000 1.086 50 L CA 0.977 55.899 54.840 0.137 0.000 0.760 50 L CB -0.409 41.715 42.059 0.109 0.000 0.910 50 L HN 0.360 nan 8.230 nan 0.000 0.437 51 I N -0.263 120.346 120.570 0.064 0.000 2.252 51 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 51 I C 2.790 178.930 176.117 0.039 0.000 1.102 51 I CA 1.034 62.363 61.300 0.049 0.000 1.385 51 I CB -0.402 37.622 38.000 0.039 0.000 1.064 51 I HN 0.160 nan 8.210 nan 0.000 0.414 52 A N 0.515 123.353 122.820 0.031 0.000 1.865 52 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 52 A C 2.466 180.053 177.584 0.006 0.000 1.191 52 A CA 2.029 54.073 52.037 0.013 0.000 0.623 52 A CB -1.147 17.853 19.000 0.000 0.000 0.826 52 A HN 0.210 nan 8.150 nan 0.000 0.444 53 V N -0.279 119.640 119.914 0.007 0.000 2.250 53 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 53 V C 2.843 178.952 176.094 0.025 0.000 1.060 53 V CA 2.565 64.865 62.300 0.000 0.000 1.030 53 V CB -0.889 30.951 31.823 0.028 0.000 0.643 53 V HN 0.690 nan 8.190 nan 0.000 0.445 54 S N -0.772 114.958 115.700 0.050 0.000 2.402 54 S HA -0.234 4.236 4.470 -0.001 0.000 0.233 54 S C 2.060 176.689 174.600 0.047 0.000 1.030 54 S CA 1.730 59.967 58.200 0.062 0.000 1.003 54 S CB -0.339 62.908 63.200 0.079 0.000 0.813 54 S HN 0.655 nan 8.310 nan 0.000 0.477 55 A N 0.747 123.587 122.820 0.034 0.000 1.855 55 A HA -0.003 4.316 4.320 -0.001 0.000 0.215 55 A C 2.333 179.924 177.584 0.012 0.000 1.191 55 A CA 1.752 53.806 52.037 0.027 0.000 0.613 55 A CB -1.157 17.854 19.000 0.017 0.000 0.829 55 A HN 0.434 nan 8.150 nan 0.000 0.442 56 V N 0.233 120.147 119.914 0.000 0.000 2.282 56 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 56 V C 2.730 178.840 176.094 0.026 0.000 1.057 56 V CA 2.256 64.550 62.300 -0.010 0.000 1.032 56 V CB -1.101 30.726 31.823 0.008 0.000 0.645 56 V HN 0.625 nan 8.190 nan 0.000 0.447 57 V N -0.092 119.842 119.914 0.033 0.000 2.626 57 V HA -0.104 4.016 4.120 -0.001 0.000 0.252 57 V C 2.352 178.455 176.094 0.015 0.000 1.067 57 V CA 2.061 64.362 62.300 0.001 0.000 1.081 57 V CB -0.692 31.024 31.823 -0.179 0.000 0.686 57 V HN 0.418 nan 8.190 nan 0.000 0.468 58 A N 0.317 123.163 122.820 0.043 0.000 1.929 58 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 58 A C 2.319 179.985 177.584 0.138 0.000 1.176 58 A CA 2.217 54.325 52.037 0.120 0.000 0.628 58 A CB -1.110 17.954 19.000 0.108 0.000 0.816 58 A HN 0.570 nan 8.150 nan 0.000 0.444 59 T N -0.985 113.599 114.554 0.051 0.000 2.777 59 T HA -0.111 4.238 4.350 -0.001 0.000 0.266 59 T C 1.892 176.595 174.700 0.006 0.000 1.040 59 T CA 1.463 63.559 62.100 -0.006 0.000 1.141 59 T CB -0.399 68.401 68.868 -0.113 0.000 0.868 59 T HN 0.551 nan 8.240 nan 0.000 0.444 60 H N -0.158 118.944 119.070 0.054 0.000 2.326 60 H HA 0.052 4.622 4.556 0.025 0.000 0.301 60 H C 2.066 177.443 175.328 0.082 0.000 1.081 60 H CA 1.031 57.107 56.048 0.047 0.000 1.334 60 H CB -0.669 29.109 29.762 0.026 0.000 1.385 60 H HN 0.318 nan 8.280 nan 0.000 0.504 61 F N 2.021 122.027 119.950 0.093 0.000 2.161 61 F HA -0.234 4.286 4.527 -0.012 0.000 0.300 61 F C 2.736 178.623 175.800 0.143 0.000 1.089 61 F CA 1.734 59.793 58.000 0.098 0.000 1.282 61 F CB -0.253 38.782 39.000 0.058 0.000 1.010 61 F HN 0.137 nan 8.300 nan 0.000 0.485 62 Q N -0.562 119.306 119.800 0.114 0.000 2.135 62 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 62 Q C 1.874 177.832 176.000 -0.069 0.000 0.981 62 Q CA 2.324 58.151 55.803 0.038 0.000 0.856 62 Q CB -0.174 28.623 28.738 0.098 0.000 0.902 62 Q HN 0.429 nan 8.270 nan 0.000 0.425 63 T N 1.296 115.823 114.554 -0.045 0.000 2.698 63 T HA -0.099 4.251 4.350 -0.001 0.000 0.260 63 T C 1.781 176.383 174.700 -0.162 0.000 1.044 63 T CA 1.241 63.300 62.100 -0.069 0.000 1.149 63 T CB -0.340 68.541 68.868 0.020 0.000 0.864 63 T HN 0.521 nan 8.240 nan 0.000 0.419 64 I N 1.158 121.644 120.570 -0.139 0.000 2.252 64 I HA -0.074 4.095 4.170 -0.001 0.000 0.245 64 I C 2.619 178.471 176.117 -0.441 0.000 1.102 64 I CA 1.449 62.636 61.300 -0.189 0.000 1.385 64 I CB -0.460 37.526 38.000 -0.022 0.000 1.064 64 I HN 0.204 nan 8.210 nan 0.000 0.414 65 A N 1.345 123.822 122.820 -0.572 0.000 1.917 65 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 65 A C 2.537 179.371 177.584 -1.250 0.000 1.182 65 A CA 2.186 53.687 52.037 -0.894 0.000 0.633 65 A CB -1.267 17.355 19.000 -0.630 0.000 0.819 65 A HN 0.666 nan 8.150 nan 0.000 0.448 66 A N -0.474 121.755 122.820 -0.984 0.000 1.930 66 A HA 0.216 4.536 4.320 -0.001 0.000 0.217 66 A C 2.430 179.632 177.584 -0.636 0.000 1.175 66 A CA 1.883 53.362 52.037 -0.930 0.000 0.627 66 A CB -0.854 17.910 19.000 -0.394 0.000 0.815 66 A HN 1.109 nan 8.150 nan 0.000 0.443 67 A N -0.207 122.311 122.820 -0.503 0.000 2.066 67 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 67 A C 1.557 178.881 177.584 -0.434 0.000 1.157 67 A CA 1.560 53.379 52.037 -0.364 0.000 0.670 67 A CB -0.490 18.357 19.000 -0.256 0.000 0.804 67 A HN 0.588 nan 8.150 nan 0.000 0.453 68 N N -0.502 117.783 118.700 -0.690 0.000 2.270 68 N HA 0.131 4.870 4.740 -0.001 0.000 0.198 68 N C -0.213 174.859 175.510 -0.730 0.000 1.117 68 N CA 0.543 53.110 53.050 -0.805 0.000 0.845 68 N CB 0.293 37.929 38.487 -1.419 0.000 0.980 68 N HN 0.343 nan 8.380 nan 0.000 0.486 69 D N -0.393 119.638 120.400 -0.615 0.000 2.772 69 D HA -0.285 4.355 4.640 -0.001 0.000 0.233 69 D C -0.797 175.359 176.300 -0.240 0.000 1.143 69 D CA 0.575 54.360 54.000 -0.359 0.000 0.700 69 D CB -1.385 39.309 40.800 -0.177 0.000 1.076 69 D HN 0.397 nan 8.370 nan 0.000 0.430 70 Y N -3.960 116.065 120.300 -0.458 0.000 4.798 70 Y HA -0.333 4.212 4.550 -0.009 0.000 0.237 70 Y C 1.183 177.147 175.900 0.108 0.000 1.017 70 Y CA 1.106 59.074 58.100 -0.220 0.000 2.010 70 Y CB -2.148 36.289 38.460 -0.038 0.000 1.582 70 Y HN 0.397 nan 8.280 nan 0.000 0.621 71 W N 0.000 121.347 121.300 0.078 0.000 0.000 71 W HA 0.000 4.656 4.660 -0.007 0.000 0.000 71 W CA 0.000 57.386 57.345 0.069 0.000 0.000 71 W CB 0.000 29.505 29.460 0.075 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000