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_D 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 0.000 174.707 174.700 0.012 0.000 0.000 1 T CA 0.000 62.076 62.100 -0.040 0.000 0.000 1 T CB 0.000 68.839 68.868 -0.048 0.000 0.000 2 W N 2.476 123.776 121.300 -0.001 0.000 3.013 2 W HA 0.540 5.198 4.660 -0.003 0.000 0.280 2 W C -0.387 176.130 176.519 -0.003 0.000 1.249 2 W CA -0.161 57.183 57.345 -0.002 0.000 1.577 2 W CB 0.222 29.679 29.460 -0.005 0.000 1.057 2 W HN 0.480 nan 8.180 nan 0.000 0.613 3 L N 4.548 125.471 121.223 -0.500 0.000 2.433 3 L HA 0.423 4.761 4.340 -0.002 0.000 0.256 3 L C -1.104 175.586 176.870 -0.299 0.000 1.063 3 L CA -1.866 52.747 54.840 -0.378 0.000 0.922 3 L CB 0.782 42.430 42.059 -0.685 0.000 1.238 3 L HN -0.325 nan 8.230 nan 0.000 0.466 4 P HA 0.111 nan 4.420 nan 0.000 0.224 4 P C -0.213 177.034 177.300 -0.088 0.000 1.157 4 P CA 0.676 63.711 63.100 -0.108 0.000 0.799 4 P CB 0.354 32.021 31.700 -0.054 0.000 0.809 5 T N -3.847 110.667 114.554 -0.068 0.000 2.786 5 T HA 0.406 4.755 4.350 -0.002 0.000 0.316 5 T C 0.280 174.960 174.700 -0.033 0.000 1.503 5 T CA -0.779 61.290 62.100 -0.051 0.000 1.019 5 T CB 0.923 69.775 68.868 -0.028 0.000 1.415 5 T HN -0.149 nan 8.240 nan 0.000 0.496 6 L N 0.653 121.854 121.223 -0.037 0.000 2.585 6 L HA 0.298 4.636 4.340 -0.002 0.000 0.226 6 L C 0.356 177.219 176.870 -0.012 0.000 1.113 6 L CA -0.122 54.704 54.840 -0.023 0.000 0.876 6 L CB 0.479 42.507 42.059 -0.052 0.000 1.072 6 L HN 0.490 nan 8.230 nan 0.000 0.468 7 V N 0.618 120.525 119.914 -0.012 0.000 2.405 7 V HA 0.105 4.223 4.120 -0.002 0.000 0.264 7 V C 0.479 176.627 176.094 0.090 0.000 1.048 7 V CA 0.388 62.692 62.300 0.006 0.000 0.966 7 V CB 0.931 32.744 31.823 -0.016 0.000 1.015 7 V HN 0.101 nan 8.190 nan 0.000 0.477 8 T N 4.199 118.874 114.554 0.202 0.000 2.888 8 T HA 0.547 4.895 4.350 -0.002 0.000 0.284 8 T C 1.097 176.024 174.700 0.379 0.000 1.017 8 T CA 0.325 62.603 62.100 0.297 0.000 1.022 8 T CB 1.922 71.037 68.868 0.413 0.000 1.013 8 T HN 0.740 nan 8.240 nan 0.000 0.465 9 A N 2.514 125.463 122.820 0.215 0.000 1.855 9 A HA 0.137 4.455 4.320 -0.002 0.000 0.215 9 A C 1.284 178.924 177.584 0.094 0.000 1.191 9 A CA 1.376 53.511 52.037 0.163 0.000 0.613 9 A CB -0.621 18.427 19.000 0.079 0.000 0.829 9 A HN 0.810 nan 8.150 nan 0.000 0.442 10 T N -5.096 109.392 114.554 -0.110 0.000 2.887 10 T HA 0.541 4.890 4.350 -0.002 0.000 0.288 10 T C -2.303 171.816 174.700 -0.969 0.000 1.021 10 T CA -1.878 59.953 62.100 -0.447 0.000 1.000 10 T CB 1.908 70.629 68.868 -0.244 0.000 1.034 10 T HN -0.089 nan 8.240 nan 0.000 0.467 11 P HA -0.200 nan 4.420 nan 0.000 0.218 11 P C 1.562 178.552 177.300 -0.517 0.000 1.152 11 P CA 1.230 63.358 63.100 -1.619 0.000 0.857 11 P CB 0.151 31.409 31.700 -0.738 0.000 0.787 12 Q N -0.462 119.138 119.800 -0.332 0.000 2.119 12 Q HA -0.192 4.147 4.340 -0.002 0.000 0.201 12 Q C 1.944 177.933 176.000 -0.019 0.000 0.972 12 Q CA 1.382 57.104 55.803 -0.135 0.000 0.847 12 Q CB -0.238 28.420 28.738 -0.134 0.000 0.903 12 Q HN 0.340 nan 8.270 nan 0.000 0.433 13 E N -1.099 119.074 120.200 -0.045 0.000 2.274 13 E HA -0.093 4.255 4.350 -0.002 0.000 0.194 13 E C 1.751 178.447 176.600 0.161 0.000 0.996 13 E CA 0.601 57.034 56.400 0.055 0.000 0.840 13 E CB -0.011 29.717 29.700 0.046 0.000 0.772 13 E HN 0.505 nan 8.360 nan 0.000 0.491 14 G N 0.813 109.736 108.800 0.206 0.000 2.404 14 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.215 14 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.215 14 G C 1.313 176.559 174.900 0.576 0.000 1.174 14 G CA 0.169 45.564 45.100 0.492 0.000 0.780 14 G HN 0.222 nan 8.290 nan 0.000 0.537 15 F N 1.545 121.696 119.950 0.335 0.000 2.234 15 F HA -0.006 4.520 4.527 -0.001 0.000 0.299 15 F C 2.218 178.063 175.800 0.075 0.000 1.087 15 F CA 1.480 59.528 58.000 0.080 0.000 1.340 15 F CB 0.212 39.062 39.000 -0.250 0.000 1.031 15 F HN 0.061 nan 8.300 nan 0.000 0.500 16 D N 0.063 120.625 120.400 0.269 0.000 2.149 16 D HA -0.138 4.500 4.640 -0.002 0.000 0.201 16 D C 2.162 178.525 176.300 0.104 0.000 0.972 16 D CA 0.889 54.988 54.000 0.165 0.000 0.835 16 D CB -0.398 40.477 40.800 0.126 0.000 0.966 16 D HN 0.288 nan 8.370 nan 0.000 0.476 17 L N 0.793 122.095 121.223 0.132 0.000 2.156 17 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 17 L C 2.049 178.951 176.870 0.053 0.000 1.095 17 L CA 1.253 56.156 54.840 0.105 0.000 0.770 17 L CB -0.562 41.582 42.059 0.142 0.000 0.914 17 L HN -0.069 nan 8.230 nan 0.000 0.439 18 A N -1.174 121.689 122.820 0.072 0.000 1.930 18 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 18 A C 2.173 179.671 177.584 -0.142 0.000 1.175 18 A CA 1.839 53.870 52.037 -0.010 0.000 0.627 18 A CB -0.912 18.099 19.000 0.018 0.000 0.815 18 A HN 0.283 nan 8.150 nan 0.000 0.443 19 V N 0.003 119.835 119.914 -0.136 0.000 2.667 19 V HA -0.183 3.936 4.120 -0.002 0.000 0.252 19 V C 2.395 178.441 176.094 -0.079 0.000 1.065 19 V CA 2.105 64.346 62.300 -0.099 0.000 1.083 19 V CB -0.602 31.214 31.823 -0.011 0.000 0.692 19 V HN 0.679 nan 8.190 nan 0.000 0.468 20 K N 0.525 120.888 120.400 -0.061 0.000 1.984 20 K HA -0.107 4.212 4.320 -0.002 0.000 0.209 20 K C 2.146 178.672 176.600 -0.123 0.000 1.046 20 K CA 1.480 57.736 56.287 -0.052 0.000 0.934 20 K CB -0.261 32.246 32.500 0.012 0.000 0.717 20 K HN 0.348 nan 8.250 nan 0.000 0.438 21 L N 1.043 122.148 121.223 -0.198 0.000 2.129 21 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 21 L C 2.407 179.039 176.870 -0.398 0.000 1.087 21 L CA 1.269 55.894 54.840 -0.359 0.000 0.757 21 L CB -0.409 41.194 42.059 -0.760 0.000 0.896 21 L HN 0.242 nan 8.230 nan 0.000 0.434 22 S N -0.558 114.947 115.700 -0.325 0.000 2.383 22 S HA -0.113 4.356 4.470 -0.002 0.000 0.227 22 S C 2.040 176.586 174.600 -0.091 0.000 1.026 22 S CA 1.049 59.183 58.200 -0.110 0.000 0.981 22 S CB -0.128 63.044 63.200 -0.047 0.000 0.818 22 S HN 0.420 nan 8.310 nan 0.000 0.472 23 R N 0.548 120.983 120.500 -0.109 0.000 2.080 23 R HA 0.089 4.428 4.340 -0.002 0.000 0.222 23 R C 2.499 178.715 176.300 -0.140 0.000 1.107 23 R CA 1.180 57.220 56.100 -0.100 0.000 0.980 23 R CB -0.590 29.666 30.300 -0.073 0.000 0.879 23 R HN 0.511 nan 8.270 nan 0.000 0.439 24 I N 0.102 120.552 120.570 -0.200 0.000 2.226 24 I HA -0.136 4.032 4.170 -0.002 0.000 0.245 24 I C 2.210 178.171 176.117 -0.261 0.000 1.100 24 I CA 1.646 62.753 61.300 -0.323 0.000 1.374 24 I CB -0.472 37.164 38.000 -0.607 0.000 1.057 24 I HN 0.003 nan 8.210 nan 0.000 0.413 25 A N 0.711 123.433 122.820 -0.164 0.000 1.948 25 A HA -0.140 4.178 4.320 -0.002 0.000 0.220 25 A C 2.343 179.880 177.584 -0.079 0.000 1.177 25 A CA 2.521 54.511 52.037 -0.080 0.000 0.636 25 A CB -1.387 17.617 19.000 0.007 0.000 0.815 25 A HN 0.435 nan 8.150 nan 0.000 0.449 26 V N -0.250 119.610 119.914 -0.089 0.000 2.379 26 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 26 V C 2.422 178.466 176.094 -0.084 0.000 1.044 26 V CA 2.114 64.366 62.300 -0.080 0.000 1.036 26 V CB -0.675 31.096 31.823 -0.086 0.000 0.664 26 V HN 0.623 nan 8.190 nan 0.000 0.453 27 K N 0.270 120.603 120.400 -0.112 0.000 2.103 27 K HA -0.229 4.089 4.320 -0.002 0.000 0.207 27 K C 2.239 178.770 176.600 -0.115 0.000 1.048 27 K CA 1.635 57.851 56.287 -0.118 0.000 0.930 27 K CB -0.069 32.331 32.500 -0.167 0.000 0.716 27 K HN 0.408 nan 8.250 nan 0.000 0.444 28 K N -0.698 119.623 120.400 -0.132 0.000 2.076 28 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 28 K C 2.240 178.805 176.600 -0.058 0.000 1.051 28 K CA 1.688 57.913 56.287 -0.103 0.000 0.949 28 K CB -0.089 32.347 32.500 -0.107 0.000 0.726 28 K HN 0.310 nan 8.250 nan 0.000 0.443 29 T N -1.239 113.285 114.554 -0.050 0.000 2.985 29 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 29 T C 0.873 175.556 174.700 -0.029 0.000 1.076 29 T CA 0.558 62.639 62.100 -0.031 0.000 1.135 29 T CB 0.234 69.087 68.868 -0.025 0.000 0.890 29 T HN -0.096 nan 8.240 nan 0.000 0.480 30 Q N 1.887 121.665 119.800 -0.037 0.000 2.454 30 Q HA 0.408 4.747 4.340 -0.002 0.000 0.255 30 Q C -2.312 173.668 176.000 -0.034 0.000 1.034 30 Q CA -2.673 53.112 55.803 -0.029 0.000 0.736 30 Q CB 2.231 30.955 28.738 -0.023 0.000 1.210 30 Q HN 0.171 nan 8.270 nan 0.000 0.500 31 P HA 0.017 nan 4.420 nan 0.000 0.235 31 P C -0.181 177.105 177.300 -0.024 0.000 1.177 31 P CA 0.171 63.251 63.100 -0.033 0.000 0.785 31 P CB 0.373 32.056 31.700 -0.029 0.000 0.885 32 D N 0.793 121.184 120.400 -0.016 0.000 2.367 32 D HA 0.166 4.805 4.640 -0.002 0.000 0.255 32 D C 1.330 177.625 176.300 -0.009 0.000 1.300 32 D CA 0.002 53.995 54.000 -0.011 0.000 0.959 32 D CB 0.835 41.631 40.800 -0.006 0.000 1.064 32 D HN -0.054 nan 8.370 nan 0.000 0.509 33 A N 4.266 127.079 122.820 -0.011 0.000 1.948 33 A HA -0.261 4.057 4.320 -0.002 0.000 0.220 33 A C 1.999 179.582 177.584 -0.001 0.000 1.177 33 A CA 1.753 53.785 52.037 -0.008 0.000 0.636 33 A CB -0.505 18.489 19.000 -0.010 0.000 0.815 33 A HN 0.730 nan 8.150 nan 0.000 0.449 34 Q N -0.066 119.734 119.800 -0.001 0.000 2.061 34 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 34 Q C 2.090 178.093 176.000 0.005 0.000 0.984 34 Q CA 2.664 58.468 55.803 0.001 0.000 0.846 34 Q CB -0.369 28.369 28.738 -0.000 0.000 0.902 34 Q HN 0.756 nan 8.270 nan 0.000 0.421 35 V N -1.331 118.586 119.914 0.005 0.000 2.515 35 V HA -0.162 3.956 4.120 -0.002 0.000 0.250 35 V C 2.097 178.202 176.094 0.019 0.000 1.058 35 V CA 1.539 63.844 62.300 0.010 0.000 1.064 35 V CB -0.656 31.171 31.823 0.007 0.000 0.675 35 V HN 0.290 nan 8.190 nan 0.000 0.461 36 R N 0.535 121.045 120.500 0.017 0.000 2.105 36 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 36 R C 2.072 178.400 176.300 0.048 0.000 1.135 36 R CA 2.038 58.157 56.100 0.032 0.000 0.967 36 R CB -0.614 29.697 30.300 0.019 0.000 0.861 36 R HN 0.601 nan 8.270 nan 0.000 0.442 37 D N -0.383 120.033 120.400 0.027 0.000 2.097 37 D HA -0.096 4.542 4.640 -0.002 0.000 0.197 37 D C 1.840 178.150 176.300 0.016 0.000 0.984 37 D CA 1.389 55.400 54.000 0.018 0.000 0.826 37 D CB -0.542 40.261 40.800 0.006 0.000 0.973 37 D HN 0.118 nan 8.370 nan 0.000 0.460 38 T N 1.402 115.967 114.554 0.017 0.000 2.684 38 T HA -0.099 4.249 4.350 -0.002 0.000 0.267 38 T C 2.108 176.825 174.700 0.029 0.000 1.036 38 T CA 0.732 62.841 62.100 0.016 0.000 1.148 38 T CB -0.296 68.581 68.868 0.015 0.000 0.863 38 T HN 0.134 nan 8.240 nan 0.000 0.436 39 L N 0.551 121.808 121.223 0.056 0.000 2.156 39 L HA -0.015 4.323 4.340 -0.002 0.000 0.208 39 L C 2.791 179.763 176.870 0.171 0.000 1.095 39 L CA 1.011 55.914 54.840 0.105 0.000 0.770 39 L CB -0.555 41.569 42.059 0.108 0.000 0.914 39 L HN 0.167 nan 8.230 nan 0.000 0.439 40 R N 1.574 122.151 120.500 0.129 0.000 2.094 40 R HA -0.177 4.162 4.340 -0.002 0.000 0.239 40 R C 2.198 178.365 176.300 -0.222 0.000 1.137 40 R CA 2.017 58.107 56.100 -0.017 0.000 0.943 40 R CB -0.789 29.505 30.300 -0.010 0.000 0.850 40 R HN 0.265 nan 8.270 nan 0.000 0.433 41 A N -0.322 122.438 122.820 -0.101 0.000 2.131 41 A HA -0.052 4.267 4.320 -0.002 0.000 0.220 41 A C 2.168 179.701 177.584 -0.084 0.000 1.158 41 A CA 1.641 53.618 52.037 -0.099 0.000 0.665 41 A CB -0.357 18.612 19.000 -0.050 0.000 0.795 41 A HN 0.232 nan 8.150 nan 0.000 0.460 42 V N -1.238 118.653 119.914 -0.039 0.000 2.426 42 V HA -0.176 3.942 4.120 -0.002 0.000 0.242 42 V C 2.368 178.479 176.094 0.029 0.000 1.036 42 V CA 1.600 63.906 62.300 0.010 0.000 1.044 42 V CB -1.249 30.608 31.823 0.056 0.000 0.688 42 V HN 0.829 nan 8.190 nan 0.000 0.462 43 Y N 2.114 122.414 120.300 0.000 0.000 2.365 43 Y HA -0.011 4.538 4.550 -0.002 0.000 0.293 43 Y C 2.379 178.281 175.900 0.003 0.000 1.119 43 Y CA 1.232 59.334 58.100 0.002 0.000 1.203 43 Y CB -0.727 37.735 38.460 0.002 0.000 1.026 43 Y HN 0.444 nan 8.280 nan 0.000 0.549 44 E N 2.449 122.275 120.200 -0.624 0.000 2.333 44 E HA -0.189 4.159 4.350 -0.002 0.000 0.198 44 E C 1.164 177.669 176.600 -0.159 0.000 1.007 44 E CA 1.373 57.493 56.400 -0.466 0.000 0.845 44 E CB -0.335 29.069 29.700 -0.493 0.000 0.766 44 E HN 0.745 nan 8.360 nan 0.000 0.507 45 K N 0.405 120.744 120.400 -0.102 0.000 2.372 45 K HA 0.148 4.466 4.320 -0.002 0.000 0.200 45 K C -0.039 176.560 176.600 -0.001 0.000 1.022 45 K CA -0.225 56.037 56.287 -0.041 0.000 1.125 45 K CB 0.381 32.857 32.500 -0.039 0.000 0.855 45 K HN -0.065 nan 8.250 nan 0.000 0.524 46 D N 1.291 121.709 120.400 0.030 0.000 2.329 46 D HA 0.262 4.901 4.640 -0.002 0.000 0.232 46 D C 0.648 176.985 176.300 0.061 0.000 1.088 46 D CA -0.120 53.914 54.000 0.056 0.000 0.835 46 D CB 1.839 42.694 40.800 0.092 0.000 1.078 46 D HN 0.155 nan 8.370 nan 0.000 0.495 47 A N 4.547 127.391 122.820 0.041 0.000 1.858 47 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 47 A C 1.764 179.376 177.584 0.045 0.000 1.190 47 A CA 1.341 53.401 52.037 0.038 0.000 0.617 47 A CB -0.511 18.505 19.000 0.027 0.000 0.827 47 A HN 0.768 nan 8.150 nan 0.000 0.443 48 N N -0.080 118.645 118.700 0.041 0.000 2.289 48 N HA -0.059 4.679 4.740 -0.002 0.000 0.184 48 N C 1.819 177.356 175.510 0.044 0.000 1.016 48 N CA 0.825 53.897 53.050 0.037 0.000 0.872 48 N CB -0.176 38.329 38.487 0.030 0.000 0.973 48 N HN 0.537 nan 8.380 nan 0.000 0.433 49 A N 1.082 123.941 122.820 0.065 0.000 1.935 49 A HA 0.055 4.374 4.320 -0.002 0.000 0.214 49 A C 2.113 179.744 177.584 0.079 0.000 1.178 49 A CA 0.483 52.561 52.037 0.069 0.000 0.640 49 A CB -0.405 18.667 19.000 0.119 0.000 0.825 49 A HN 0.112 nan 8.150 nan 0.000 0.447 50 L N -0.253 121.041 121.223 0.119 0.000 2.131 50 L HA -0.152 4.186 4.340 -0.002 0.000 0.210 50 L C 2.337 179.251 176.870 0.074 0.000 1.092 50 L CA 1.015 55.926 54.840 0.119 0.000 0.759 50 L CB -0.468 41.659 42.059 0.113 0.000 0.903 50 L HN 0.376 nan 8.230 nan 0.000 0.435 51 I N -0.292 120.313 120.570 0.057 0.000 2.315 51 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 51 I C 2.726 178.864 176.117 0.036 0.000 1.117 51 I CA 1.088 62.415 61.300 0.045 0.000 1.404 51 I CB -0.401 37.621 38.000 0.036 0.000 1.071 51 I HN 0.203 nan 8.210 nan 0.000 0.419 52 A N 0.366 123.202 122.820 0.027 0.000 1.897 52 A HA -0.086 4.232 4.320 -0.002 0.000 0.215 52 A C 2.432 180.017 177.584 0.001 0.000 1.181 52 A CA 1.056 53.099 52.037 0.010 0.000 0.620 52 A CB -0.799 18.199 19.000 -0.003 0.000 0.821 52 A HN 0.185 nan 8.150 nan 0.000 0.443 53 V N -0.312 119.601 119.914 -0.003 0.000 2.231 53 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 53 V C 2.821 178.926 176.094 0.018 0.000 1.054 53 V CA 2.489 64.782 62.300 -0.012 0.000 1.015 53 V CB -0.879 30.947 31.823 0.004 0.000 0.638 53 V HN 0.648 nan 8.190 nan 0.000 0.444 54 S N -0.486 115.240 115.700 0.044 0.000 2.374 54 S HA -0.271 4.198 4.470 -0.002 0.000 0.227 54 S C 2.100 176.726 174.600 0.044 0.000 1.037 54 S CA 1.800 60.035 58.200 0.059 0.000 1.024 54 S CB -0.439 62.807 63.200 0.077 0.000 0.861 54 S HN 0.662 nan 8.310 nan 0.000 0.456 55 A N 0.398 123.240 122.820 0.036 0.000 1.978 55 A HA -0.036 4.283 4.320 -0.002 0.000 0.220 55 A C 2.254 179.854 177.584 0.027 0.000 1.170 55 A CA 1.823 53.879 52.037 0.032 0.000 0.636 55 A CB -0.767 18.246 19.000 0.022 0.000 0.810 55 A HN 0.489 nan 8.150 nan 0.000 0.448 56 V N -0.358 119.571 119.914 0.025 0.000 2.488 56 V HA -0.162 3.957 4.120 -0.002 0.000 0.246 56 V C 2.576 178.725 176.094 0.093 0.000 1.046 56 V CA 1.683 64.010 62.300 0.045 0.000 1.053 56 V CB -0.521 31.329 31.823 0.046 0.000 0.679 56 V HN 0.544 nan 8.190 nan 0.000 0.458 57 V N 0.423 120.356 119.914 0.032 0.000 2.591 57 V HA -0.018 4.100 4.120 -0.002 0.000 0.249 57 V C 2.503 178.600 176.094 0.005 0.000 1.053 57 V CA 1.840 64.121 62.300 -0.033 0.000 1.068 57 V CB -0.470 31.193 31.823 -0.267 0.000 0.689 57 V HN 0.378 nan 8.190 nan 0.000 0.462 58 A N 0.553 123.391 122.820 0.030 0.000 1.948 58 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 58 A C 2.335 179.998 177.584 0.132 0.000 1.177 58 A CA 2.933 55.033 52.037 0.105 0.000 0.636 58 A CB -1.314 17.741 19.000 0.092 0.000 0.815 58 A HN 0.617 nan 8.150 nan 0.000 0.449 59 T N -1.445 113.148 114.554 0.065 0.000 2.809 59 T HA -0.063 4.286 4.350 -0.002 0.000 0.260 59 T C 1.893 176.599 174.700 0.009 0.000 1.039 59 T CA 1.179 63.282 62.100 0.005 0.000 1.141 59 T CB -0.435 68.380 68.868 -0.088 0.000 0.869 59 T HN 0.575 nan 8.240 nan 0.000 0.437 60 H N 0.053 119.148 119.070 0.042 0.000 2.319 60 H HA -0.033 4.521 4.556 -0.002 0.000 0.299 60 H C 2.116 177.487 175.328 0.071 0.000 1.092 60 H CA 1.403 57.474 56.048 0.039 0.000 1.302 60 H CB -0.631 29.147 29.762 0.026 0.000 1.373 60 H HN 0.293 nan 8.280 nan 0.000 0.497 61 F N 1.950 121.944 119.950 0.074 0.000 2.250 61 F HA -0.220 4.306 4.527 -0.002 0.000 0.301 61 F C 2.736 178.595 175.800 0.100 0.000 1.077 61 F CA 1.519 59.558 58.000 0.065 0.000 1.348 61 F CB -0.223 38.778 39.000 0.002 0.000 1.040 61 F HN 0.124 nan 8.300 nan 0.000 0.509 62 Q N -0.475 119.376 119.800 0.086 0.000 2.061 62 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 62 Q C 2.056 177.990 176.000 -0.110 0.000 0.984 62 Q CA 2.613 58.414 55.803 -0.002 0.000 0.846 62 Q CB -0.274 28.495 28.738 0.052 0.000 0.902 62 Q HN 0.389 nan 8.270 nan 0.000 0.421 63 T N 1.432 115.942 114.554 -0.073 0.000 2.643 63 T HA -0.176 4.173 4.350 -0.002 0.000 0.264 63 T C 1.753 176.346 174.700 -0.179 0.000 1.045 63 T CA 1.480 63.523 62.100 -0.095 0.000 1.155 63 T CB -0.416 68.438 68.868 -0.022 0.000 0.863 63 T HN 0.509 nan 8.240 nan 0.000 0.420 64 I N 0.912 121.388 120.570 -0.158 0.000 2.286 64 I HA -0.119 4.050 4.170 -0.002 0.000 0.248 64 I C 2.555 178.390 176.117 -0.471 0.000 1.115 64 I CA 1.453 62.633 61.300 -0.201 0.000 1.392 64 I CB -0.409 37.582 38.000 -0.015 0.000 1.065 64 I HN 0.215 nan 8.210 nan 0.000 0.418 65 A N 1.332 123.756 122.820 -0.661 0.000 1.865 65 A HA -0.159 4.159 4.320 -0.002 0.000 0.217 65 A C 2.578 179.434 177.584 -1.214 0.000 1.191 65 A CA 1.986 53.408 52.037 -1.024 0.000 0.623 65 A CB -1.347 17.221 19.000 -0.720 0.000 0.826 65 A HN 0.624 nan 8.150 nan 0.000 0.444 66 A N -0.237 122.029 122.820 -0.923 0.000 1.948 66 A HA 0.058 4.377 4.320 -0.002 0.000 0.220 66 A C 2.480 179.696 177.584 -0.612 0.000 1.177 66 A CA 2.416 53.965 52.037 -0.814 0.000 0.636 66 A CB -1.014 17.782 19.000 -0.342 0.000 0.815 66 A HN 1.108 nan 8.150 nan 0.000 0.449 67 A N 0.432 122.952 122.820 -0.500 0.000 1.858 67 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 67 A C 1.547 178.865 177.584 -0.443 0.000 1.190 67 A CA 1.653 53.469 52.037 -0.367 0.000 0.617 67 A CB -0.700 18.143 19.000 -0.262 0.000 0.827 67 A HN 0.605 nan 8.150 nan 0.000 0.443 68 N N 0.278 118.583 118.700 -0.658 0.000 2.416 68 N HA 0.185 4.924 4.740 -0.002 0.000 0.215 68 N C -0.229 174.785 175.510 -0.826 0.000 1.208 68 N CA 0.581 53.166 53.050 -0.776 0.000 0.834 68 N CB 0.014 37.763 38.487 -1.230 0.000 1.072 68 N HN 0.446 nan 8.380 nan 0.000 0.472 69 D N -0.119 119.871 120.400 -0.684 0.000 2.733 69 D HA -0.304 4.334 4.640 -0.002 0.000 0.232 69 D C -0.696 175.413 176.300 -0.319 0.000 1.161 69 D CA 0.724 54.454 54.000 -0.451 0.000 0.653 69 D CB -1.184 39.506 40.800 -0.183 0.000 1.052 69 D HN 0.492 nan 8.370 nan 0.000 0.424 70 Y N -4.638 115.351 120.300 -0.518 0.000 4.798 70 Y HA -0.340 4.208 4.550 -0.003 0.000 0.237 70 Y C 1.172 177.117 175.900 0.075 0.000 1.017 70 Y CA 0.883 58.808 58.100 -0.291 0.000 2.010 70 Y CB -2.374 36.048 38.460 -0.063 0.000 1.582 70 Y HN 0.345 nan 8.280 nan 0.000 0.621 71 W N 0.000 121.345 121.300 0.076 0.000 0.000 71 W HA 0.000 4.659 4.660 -0.001 0.000 0.000 71 W CA 0.000 57.386 57.345 0.068 0.000 0.000 71 W CB 0.000 29.502 29.460 0.070 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000