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 1rnb_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP NDYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.953 176.000 -0.078 0.000 1.003 2 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 2 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 3 V N 2.349 122.219 119.914 -0.074 0.000 2.334 3 V HA 0.643 4.763 4.120 -0.001 0.000 0.281 3 V C -0.762 175.286 176.094 -0.077 0.000 1.016 3 V CA -0.458 61.781 62.300 -0.101 0.000 0.832 3 V CB 1.194 32.950 31.823 -0.111 0.000 0.999 3 V HN 0.519 nan 8.190 nan 0.000 0.439 4 I N 6.338 126.857 120.570 -0.084 0.000 2.330 4 I HA 0.446 4.615 4.170 -0.001 0.000 0.286 4 I C 0.369 176.494 176.117 0.012 0.000 1.025 4 I CA -0.118 61.166 61.300 -0.028 0.000 1.197 4 I CB 1.094 39.070 38.000 -0.040 0.000 1.358 4 I HN 0.713 nan 8.210 nan 0.000 0.467 5 N N 3.416 122.120 118.700 0.006 0.000 2.301 5 N HA 0.034 4.773 4.740 -0.001 0.000 0.247 5 N C -0.259 175.229 175.510 -0.037 0.000 1.347 5 N CA -0.365 52.697 53.050 0.019 0.000 0.844 5 N CB 0.315 38.766 38.487 -0.060 0.000 1.332 5 N HN 0.505 nan 8.380 nan 0.000 0.494 6 T N -2.987 111.549 114.554 -0.031 0.000 2.952 6 T HA 0.494 4.843 4.350 -0.001 0.000 0.286 6 T C 0.908 175.587 174.700 -0.035 0.000 1.024 6 T CA -0.616 61.441 62.100 -0.071 0.000 1.029 6 T CB 0.544 69.421 68.868 0.014 0.000 1.094 6 T HN -0.122 nan 8.240 nan 0.000 0.515 7 F N 0.596 120.590 119.950 0.072 0.000 2.171 7 F HA 0.004 4.530 4.527 -0.001 0.000 0.300 7 F C 2.221 178.062 175.800 0.070 0.000 1.090 7 F CA 1.099 59.143 58.000 0.073 0.000 1.293 7 F CB -0.524 38.514 39.000 0.063 0.000 1.013 7 F HN 0.520 nan 8.300 nan 0.000 0.486 8 D N -0.351 120.191 120.400 0.237 0.000 2.162 8 D HA -0.051 4.589 4.640 -0.001 0.000 0.203 8 D C 2.536 178.918 176.300 0.137 0.000 0.967 8 D CA 1.322 55.418 54.000 0.160 0.000 0.840 8 D CB -0.898 39.974 40.800 0.121 0.000 0.972 8 D HN 0.325 nan 8.370 nan 0.000 0.482 9 G N 0.844 109.719 108.800 0.125 0.000 2.402 9 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 9 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 9 G C 1.829 176.826 174.900 0.162 0.000 1.162 9 G CA 0.550 45.725 45.100 0.126 0.000 0.777 9 G HN 0.217 nan 8.290 nan 0.000 0.539 10 V N 1.352 121.348 119.914 0.137 0.000 2.346 10 V HA -0.007 4.112 4.120 -0.001 0.000 0.244 10 V C 3.297 179.476 176.094 0.142 0.000 1.037 10 V CA 1.698 64.072 62.300 0.123 0.000 1.029 10 V CB -0.721 31.145 31.823 0.072 0.000 0.663 10 V HN 0.456 nan 8.190 nan 0.000 0.454 11 A N 0.220 123.133 122.820 0.155 0.000 1.884 11 A HA -0.375 3.945 4.320 -0.001 0.000 0.219 11 A C 1.958 179.618 177.584 0.126 0.000 1.197 11 A CA 2.620 54.748 52.037 0.152 0.000 0.637 11 A CB -0.933 18.163 19.000 0.160 0.000 0.827 11 A HN 0.585 nan 8.150 nan 0.000 0.450 12 D N -2.061 118.416 120.400 0.129 0.000 2.156 12 D HA -0.244 4.396 4.640 -0.001 0.000 0.190 12 D C 1.772 178.134 176.300 0.103 0.000 0.998 12 D CA 2.114 56.179 54.000 0.107 0.000 0.842 12 D CB -0.331 40.561 40.800 0.154 0.000 0.974 12 D HN 0.495 nan 8.370 nan 0.000 0.447 13 Y N 0.430 120.782 120.300 0.086 0.000 2.114 13 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 13 Y C 2.190 178.153 175.900 0.104 0.000 1.165 13 Y CA 1.474 59.679 58.100 0.175 0.000 1.148 13 Y CB -0.396 38.143 38.460 0.131 0.000 0.972 13 Y HN 0.061 nan 8.280 nan 0.000 0.504 14 L N -0.295 121.052 121.223 0.206 0.000 1.994 14 L HA -0.302 4.038 4.340 -0.001 0.000 0.208 14 L C 2.671 179.496 176.870 -0.074 0.000 1.071 14 L CA 2.051 56.930 54.840 0.066 0.000 0.745 14 L CB -0.750 41.335 42.059 0.043 0.000 0.892 14 L HN 0.283 nan 8.230 nan 0.000 0.431 15 Q N -0.613 119.170 119.800 -0.029 0.000 2.096 15 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 15 Q C 1.950 177.792 176.000 -0.264 0.000 0.982 15 Q CA 2.514 58.268 55.803 -0.081 0.000 0.850 15 Q CB -0.009 28.723 28.738 -0.011 0.000 0.901 15 Q HN 0.457 nan 8.270 nan 0.000 0.422 16 T N -0.690 113.627 114.554 -0.394 0.000 2.809 16 T HA -0.073 4.277 4.350 -0.001 0.000 0.260 16 T C 0.869 174.928 174.700 -1.068 0.000 1.039 16 T CA 1.290 62.940 62.100 -0.750 0.000 1.141 16 T CB -0.218 68.079 68.868 -0.952 0.000 0.869 16 T HN 0.381 nan 8.240 nan 0.000 0.437 17 Y N -0.174 119.824 120.300 -0.503 0.000 2.462 17 Y HA 0.249 4.799 4.550 -0.001 0.000 0.261 17 Y C 0.605 176.308 175.900 -0.328 0.000 1.146 17 Y CA -0.528 57.297 58.100 -0.458 0.000 1.283 17 Y CB -0.162 37.980 38.460 -0.530 0.000 1.090 17 Y HN 0.204 nan 8.280 nan 0.000 0.526 18 H N 0.826 119.621 119.070 -0.457 0.000 2.713 18 H HA -0.194 4.362 4.556 -0.001 0.000 0.311 18 H C -0.108 175.177 175.328 -0.071 0.000 1.175 18 H CA 0.734 56.324 56.048 -0.764 0.000 1.143 18 H CB -1.574 27.796 29.762 -0.653 0.000 1.434 18 H HN 0.575 nan 8.280 nan 0.000 0.418 19 K N -1.509 119.004 120.400 0.189 0.000 2.642 19 K HA 0.525 4.844 4.320 -0.001 0.000 0.290 19 K C -1.066 175.665 176.600 0.219 0.000 1.006 19 K CA -1.052 55.385 56.287 0.249 0.000 0.869 19 K CB 1.551 34.196 32.500 0.241 0.000 1.499 19 K HN 0.016 nan 8.250 nan 0.000 0.403 20 L N 1.506 122.787 121.223 0.097 0.000 2.418 20 L HA 0.401 4.741 4.340 -0.001 0.000 0.265 20 L C -2.015 174.802 176.870 -0.088 0.000 1.143 20 L CA -2.076 52.733 54.840 -0.051 0.000 0.809 20 L CB 0.740 42.693 42.059 -0.176 0.000 1.124 20 L HN 0.552 nan 8.230 nan 0.000 0.456 21 P HA 0.038 nan 4.420 nan 0.000 0.270 21 P C -0.136 177.072 177.300 -0.154 0.000 1.227 21 P CA -0.137 62.523 63.100 -0.733 0.000 0.788 21 P CB 0.435 31.722 31.700 -0.689 0.000 0.926 22 N N 0.630 119.238 118.700 -0.153 0.000 2.430 22 N HA -0.145 4.595 4.740 -0.001 0.000 0.186 22 N C 0.765 176.235 175.510 -0.067 0.000 1.032 22 N CA 0.985 53.997 53.050 -0.063 0.000 0.893 22 N CB -0.517 37.933 38.487 -0.061 0.000 0.957 22 N HN 0.542 nan 8.380 nan 0.000 0.442 23 D N -1.741 118.584 120.400 -0.126 0.000 2.336 23 D HA -0.085 4.555 4.640 -0.001 0.000 0.228 23 D C -0.467 175.611 176.300 -0.369 0.000 1.120 23 D CA -0.142 53.724 54.000 -0.222 0.000 0.839 23 D CB -0.264 40.372 40.800 -0.273 0.000 0.932 23 D HN 0.175 nan 8.370 nan 0.000 0.509 24 Y N 1.071 121.324 120.300 -0.077 0.000 2.360 24 Y HA 0.453 5.003 4.550 -0.001 0.000 0.337 24 Y C 0.570 176.443 175.900 -0.044 0.000 1.039 24 Y CA -0.989 57.075 58.100 -0.059 0.000 1.109 24 Y CB 1.629 40.067 38.460 -0.037 0.000 1.201 24 Y HN -0.044 nan 8.280 nan 0.000 0.458 25 I N -1.019 119.604 120.570 0.089 0.000 2.969 25 I HA 0.701 4.871 4.170 -0.001 0.000 0.307 25 I C -0.263 175.883 176.117 0.048 0.000 1.149 25 I CA -1.143 60.184 61.300 0.046 0.000 1.008 25 I CB 2.282 40.271 38.000 -0.018 0.000 1.232 25 I HN 0.538 nan 8.210 nan 0.000 0.435 26 T N -0.104 114.483 114.554 0.055 0.000 2.828 26 T HA 0.348 4.697 4.350 -0.001 0.000 0.290 26 T C 0.806 175.529 174.700 0.039 0.000 1.019 26 T CA -0.555 61.582 62.100 0.061 0.000 1.031 26 T CB 1.241 70.157 68.868 0.079 0.000 1.001 26 T HN 0.783 nan 8.240 nan 0.000 0.531 27 K N 0.493 120.936 120.400 0.073 0.000 2.113 27 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 27 K C 2.630 179.364 176.600 0.223 0.000 1.047 27 K CA 1.471 57.855 56.287 0.162 0.000 0.928 27 K CB -0.544 32.114 32.500 0.262 0.000 0.716 27 K HN 0.552 nan 8.250 nan 0.000 0.446 28 S N 1.036 116.828 115.700 0.153 0.000 2.353 28 S HA -0.177 4.293 4.470 -0.001 0.000 0.222 28 S C 1.819 176.486 174.600 0.112 0.000 1.035 28 S CA 1.421 59.698 58.200 0.128 0.000 1.025 28 S CB -0.063 63.193 63.200 0.094 0.000 0.902 28 S HN 0.298 nan 8.310 nan 0.000 0.440 29 E N 0.611 120.863 120.200 0.086 0.000 2.051 29 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 29 E C 2.376 179.023 176.600 0.077 0.000 0.991 29 E CA 1.006 57.445 56.400 0.066 0.000 0.799 29 E CB -0.294 29.433 29.700 0.044 0.000 0.748 29 E HN 0.534 nan 8.360 nan 0.000 0.449 30 A N 1.255 124.119 122.820 0.073 0.000 1.883 30 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 30 A C 2.080 179.824 177.584 0.267 0.000 1.186 30 A CA 1.756 53.845 52.037 0.087 0.000 0.624 30 A CB -0.610 18.308 19.000 -0.138 0.000 0.822 30 A HN 0.204 nan 8.150 nan 0.000 0.444 31 Q N -0.830 119.170 119.800 0.335 0.000 2.084 31 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 31 Q C 2.414 178.504 176.000 0.150 0.000 0.978 31 Q CA 1.366 57.329 55.803 0.266 0.000 0.844 31 Q CB -0.425 28.424 28.738 0.184 0.000 0.898 31 Q HN 0.702 nan 8.270 nan 0.000 0.426 32 A N 0.518 123.410 122.820 0.120 0.000 1.940 32 A HA -0.173 4.147 4.320 -0.001 0.000 0.219 32 A C 1.786 179.415 177.584 0.074 0.000 1.176 32 A CA 1.191 53.276 52.037 0.079 0.000 0.631 32 A CB -0.316 18.723 19.000 0.064 0.000 0.814 32 A HN 0.249 nan 8.150 nan 0.000 0.446 33 L N -1.610 119.666 121.223 0.088 0.000 2.554 33 L HA 0.210 4.550 4.340 -0.001 0.000 0.226 33 L C 1.774 178.698 176.870 0.090 0.000 1.137 33 L CA 1.272 56.157 54.840 0.076 0.000 0.863 33 L CB -0.697 41.401 42.059 0.065 0.000 0.985 33 L HN 0.690 nan 8.230 nan 0.000 0.451 34 G N -2.640 106.229 108.800 0.115 0.000 2.184 34 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.206 34 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.206 34 G C -0.006 174.986 174.900 0.153 0.000 0.995 34 G CA -0.116 45.045 45.100 0.102 0.000 0.651 34 G HN 0.234 nan 8.290 nan 0.000 0.511 35 W N 1.632 122.929 121.300 -0.005 0.000 2.210 35 W HA 0.507 5.167 4.660 -0.000 0.000 0.330 35 W C -0.224 176.293 176.519 -0.002 0.000 1.334 35 W CA -0.243 57.095 57.345 -0.012 0.000 1.227 35 W CB 0.898 30.348 29.460 -0.016 0.000 1.178 35 W HN 0.356 nan 8.180 nan 0.000 0.560 36 V N 9.168 128.837 119.914 -0.407 0.000 2.340 36 V HA 0.290 4.410 4.120 -0.001 0.000 0.277 36 V C 1.108 176.811 176.094 -0.651 0.000 1.017 36 V CA -0.250 61.755 62.300 -0.491 0.000 0.820 36 V CB 0.109 31.814 31.823 -0.198 0.000 1.028 36 V HN 0.931 nan 8.190 nan 0.000 0.436 37 A N 3.916 126.094 122.820 -1.069 0.000 1.929 37 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 37 A C 2.347 179.931 177.584 -0.001 0.000 1.211 37 A CA 2.825 54.506 52.037 -0.594 0.000 0.657 37 A CB -0.510 18.140 19.000 -0.584 0.000 0.827 37 A HN 1.157 nan 8.150 nan 0.000 0.462 38 S N -0.100 115.590 115.700 -0.017 0.000 2.474 38 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 38 S C 1.535 176.285 174.600 0.251 0.000 0.997 38 S CA 1.150 59.462 58.200 0.187 0.000 0.949 38 S CB -0.207 63.029 63.200 0.061 0.000 0.766 38 S HN 0.704 nan 8.310 nan 0.000 0.517 39 K N 0.768 121.189 120.400 0.034 0.000 2.361 39 K HA 0.256 4.576 4.320 -0.001 0.000 0.196 39 K C 1.431 177.869 176.600 -0.270 0.000 1.039 39 K CA 0.669 56.950 56.287 -0.010 0.000 1.001 39 K CB -0.946 31.538 32.500 -0.027 0.000 0.795 39 K HN 0.589 nan 8.250 nan 0.000 0.495 40 G N 3.748 112.235 108.800 -0.520 0.000 2.176 40 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.252 40 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.252 40 G C 0.124 174.839 174.900 -0.309 0.000 1.024 40 G CA 0.480 44.957 45.100 -1.040 0.000 0.755 40 G HN 0.533 nan 8.290 nan 0.000 0.507 41 N N -0.057 118.625 118.700 -0.031 0.000 2.320 41 N HA 0.259 4.999 4.740 -0.001 0.000 0.237 41 N C 1.597 177.218 175.510 0.184 0.000 1.129 41 N CA 0.103 53.191 53.050 0.063 0.000 0.854 41 N CB 0.312 38.824 38.487 0.042 0.000 1.083 41 N HN 0.420 nan 8.380 nan 0.000 0.504 42 L N 1.027 122.392 121.223 0.236 0.000 2.012 42 L HA 0.040 4.380 4.340 -0.001 0.000 0.210 42 L C 2.189 179.090 176.870 0.052 0.000 1.073 42 L CA 1.931 56.797 54.840 0.044 0.000 0.748 42 L CB -0.966 40.892 42.059 -0.335 0.000 0.891 42 L HN 0.285 nan 8.230 nan 0.000 0.431 43 A N -1.046 121.840 122.820 0.110 0.000 2.070 43 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 43 A C 1.783 179.380 177.584 0.023 0.000 1.159 43 A CA 1.760 53.832 52.037 0.058 0.000 0.656 43 A CB -0.703 18.299 19.000 0.002 0.000 0.800 43 A HN 0.586 nan 8.150 nan 0.000 0.453 44 D N -0.724 119.696 120.400 0.032 0.000 2.249 44 D HA -0.025 4.615 4.640 -0.001 0.000 0.205 44 D C 1.972 178.289 176.300 0.027 0.000 0.962 44 D CA 1.507 55.519 54.000 0.021 0.000 0.860 44 D CB -0.152 40.660 40.800 0.020 0.000 0.955 44 D HN 0.485 nan 8.370 nan 0.000 0.505 45 V N -2.409 117.532 119.914 0.046 0.000 3.307 45 V HA 0.534 4.654 4.120 -0.001 0.000 0.253 45 V C 0.881 176.989 176.094 0.024 0.000 1.149 45 V CA 0.499 62.826 62.300 0.046 0.000 1.112 45 V CB -0.100 31.774 31.823 0.085 0.000 0.777 45 V HN 0.061 nan 8.190 nan 0.000 0.464 46 A N 1.845 124.669 122.820 0.007 0.000 3.156 46 A HA 0.709 5.029 4.320 -0.001 0.000 0.311 46 A C -2.992 174.577 177.584 -0.025 0.000 1.129 46 A CA -1.151 50.875 52.037 -0.019 0.000 0.809 46 A CB 0.244 19.221 19.000 -0.039 0.000 1.257 46 A HN 0.342 nan 8.150 nan 0.000 0.491 47 P HA 0.333 nan 4.420 nan 0.000 0.267 47 P C 1.121 178.391 177.300 -0.049 0.000 1.205 47 P CA 1.813 64.894 63.100 -0.032 0.000 0.765 47 P CB 1.101 32.783 31.700 -0.029 0.000 0.828 48 G N 1.711 110.474 108.800 -0.062 0.000 2.225 48 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.254 48 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.254 48 G C 0.135 174.967 174.900 -0.114 0.000 0.988 48 G CA -0.043 45.005 45.100 -0.087 0.000 0.625 48 G HN 0.546 nan 8.290 nan 0.000 0.527 49 K N 0.719 121.060 120.400 -0.098 0.000 2.098 49 K HA 0.784 5.103 4.320 -0.001 0.000 0.258 49 K C -0.166 176.347 176.600 -0.144 0.000 0.973 49 K CA -0.328 55.862 56.287 -0.161 0.000 0.898 49 K CB 1.717 34.132 32.500 -0.143 0.000 1.057 49 K HN 0.156 nan 8.250 nan 0.000 0.447 50 S N 0.994 116.502 115.700 -0.320 0.000 2.568 50 S HA 0.490 4.959 4.470 -0.001 0.000 0.293 50 S C -0.163 174.280 174.600 -0.262 0.000 1.089 50 S CA -0.832 57.160 58.200 -0.346 0.000 0.945 50 S CB 1.192 64.106 63.200 -0.476 0.000 1.077 50 S HN 0.306 nan 8.310 nan 0.000 0.485 51 I N 2.428 122.842 120.570 -0.260 0.000 2.529 51 I HA 0.554 4.724 4.170 -0.001 0.000 0.284 51 I C 0.921 177.154 176.117 0.192 0.000 1.082 51 I CA 0.567 61.791 61.300 -0.126 0.000 1.406 51 I CB 0.095 37.935 38.000 -0.268 0.000 1.405 51 I HN 0.831 nan 8.210 nan 0.000 0.548 52 G N 2.543 111.485 108.800 0.237 0.000 2.519 52 G HA2 0.515 4.474 3.960 -0.001 0.000 0.292 52 G HA3 0.515 4.474 3.960 -0.001 0.000 0.292 52 G C -0.043 174.945 174.900 0.147 0.000 1.507 52 G CA 0.152 45.372 45.100 0.199 0.000 0.806 52 G HN 0.961 nan 8.290 nan 0.000 0.523 53 G N -0.297 108.592 108.800 0.149 0.000 2.218 53 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 53 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 53 G C -0.050 174.923 174.900 0.122 0.000 0.994 53 G CA 0.390 45.593 45.100 0.171 0.000 0.637 53 G HN 0.803 nan 8.290 nan 0.000 0.505 54 D N 0.505 120.969 120.400 0.107 0.000 2.339 54 D HA 0.449 5.089 4.640 -0.001 0.000 0.245 54 D C 0.744 177.084 176.300 0.066 0.000 1.115 54 D CA -0.262 53.790 54.000 0.086 0.000 0.917 54 D CB 1.291 42.153 40.800 0.103 0.000 1.192 54 D HN 0.101 nan 8.370 nan 0.000 0.428 55 I N 1.317 121.916 120.570 0.048 0.000 2.710 55 I HA -0.053 4.117 4.170 -0.001 0.000 0.286 55 I C 0.026 176.200 176.117 0.095 0.000 1.181 55 I CA 0.405 61.729 61.300 0.040 0.000 1.430 55 I CB -0.011 37.992 38.000 0.005 0.000 1.367 55 I HN 0.168 nan 8.210 nan 0.000 0.577 56 F N 6.034 125.957 119.950 -0.046 0.000 2.426 56 F HA 0.327 4.854 4.527 -0.001 0.000 0.348 56 F C 1.181 176.934 175.800 -0.078 0.000 1.124 56 F CA -0.334 57.614 58.000 -0.085 0.000 1.008 56 F CB 1.492 40.434 39.000 -0.097 0.000 1.139 56 F HN 0.580 nan 8.300 nan 0.000 0.452 57 S N 3.694 118.972 115.700 -0.704 0.000 2.395 57 S HA -0.054 4.416 4.470 -0.001 0.000 0.225 57 S C 0.866 175.116 174.600 -0.583 0.000 1.027 57 S CA 1.009 58.904 58.200 -0.507 0.000 0.965 57 S CB -0.543 62.460 63.200 -0.328 0.000 0.812 57 S HN 0.857 nan 8.310 nan 0.000 0.482 58 N N 0.440 118.539 118.700 -1.002 0.000 2.738 58 N HA -0.139 4.601 4.740 -0.001 0.000 0.249 58 N C 0.136 175.458 175.510 -0.313 0.000 1.047 58 N CA 0.505 53.223 53.050 -0.554 0.000 0.707 58 N CB -1.035 37.240 38.487 -0.354 0.000 0.937 58 N HN 0.320 nan 8.380 nan 0.000 0.545 59 R N 0.513 120.844 120.500 -0.282 0.000 2.334 59 R HA 0.218 4.558 4.340 -0.001 0.000 0.216 59 R C 0.857 177.080 176.300 -0.128 0.000 0.905 59 R CA 0.575 56.576 56.100 -0.166 0.000 1.064 59 R CB 0.207 30.422 30.300 -0.143 0.000 1.046 59 R HN 0.534 nan 8.270 nan 0.000 0.508 60 E N -0.823 119.291 120.200 -0.144 0.000 2.479 60 E HA 0.139 4.489 4.350 -0.001 0.000 0.193 60 E C 0.447 176.999 176.600 -0.080 0.000 1.049 60 E CA 0.434 56.777 56.400 -0.095 0.000 0.870 60 E CB 0.331 29.983 29.700 -0.079 0.000 0.944 60 E HN 0.256 nan 8.360 nan 0.000 0.492 61 G N 3.842 112.574 108.800 -0.114 0.000 2.393 61 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.299 61 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.299 61 G C 0.864 175.688 174.900 -0.127 0.000 0.990 61 G CA 1.118 46.146 45.100 -0.119 0.000 1.118 61 G HN 0.403 nan 8.290 nan 0.000 0.513 62 K N -1.187 119.116 120.400 -0.162 0.000 2.296 62 K HA 0.185 4.505 4.320 -0.001 0.000 0.200 62 K C 1.006 177.346 176.600 -0.434 0.000 1.048 62 K CA 0.404 56.612 56.287 -0.133 0.000 0.966 62 K CB 0.489 33.045 32.500 0.093 0.000 0.754 62 K HN 0.475 nan 8.250 nan 0.000 0.466 63 L N 2.344 123.185 121.223 -0.637 0.000 2.334 63 L HA 0.391 4.731 4.340 -0.001 0.000 0.276 63 L C -2.503 174.146 176.870 -0.370 0.000 1.014 63 L CA -2.798 51.509 54.840 -0.888 0.000 0.815 63 L CB 1.652 42.702 42.059 -1.683 0.000 1.268 63 L HN -0.155 nan 8.230 nan 0.000 0.428 64 P HA 0.104 nan 4.420 nan 0.000 0.265 64 P C -0.315 177.102 177.300 0.194 0.000 1.193 64 P CA -0.086 63.044 63.100 0.049 0.000 0.765 64 P CB 0.628 32.401 31.700 0.123 0.000 0.823 65 G N 2.050 110.919 108.800 0.116 0.000 2.441 65 G HA2 0.685 4.644 3.960 -0.001 0.000 0.334 65 G HA3 0.685 4.644 3.960 -0.001 0.000 0.334 65 G C -1.030 173.901 174.900 0.050 0.000 1.161 65 G CA -0.378 44.794 45.100 0.120 0.000 0.935 65 G HN 0.206 nan 8.290 nan 0.000 0.488 66 K N -0.256 120.151 120.400 0.013 0.000 2.542 66 K HA 0.489 4.808 4.320 -0.001 0.000 0.259 66 K C -0.326 176.251 176.600 -0.037 0.000 0.932 66 K CA -0.789 55.485 56.287 -0.023 0.000 0.820 66 K CB 1.778 34.247 32.500 -0.052 0.000 1.345 66 K HN 0.552 nan 8.250 nan 0.000 0.432 67 S N 0.616 116.296 115.700 -0.034 0.000 2.525 67 S HA 0.394 4.863 4.470 -0.001 0.000 0.285 67 S C 1.080 175.646 174.600 -0.056 0.000 1.283 67 S CA 1.681 59.858 58.200 -0.038 0.000 1.072 67 S CB -0.412 62.770 63.200 -0.029 0.000 0.867 67 S HN 0.907 nan 8.310 nan 0.000 0.492 68 G N 4.124 112.884 108.800 -0.066 0.000 2.213 68 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.236 68 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.236 68 G C 0.142 174.963 174.900 -0.133 0.000 0.991 68 G CA 0.165 45.215 45.100 -0.085 0.000 0.629 68 G HN 0.888 nan 8.290 nan 0.000 0.517 69 R N 1.157 121.561 120.500 -0.160 0.000 2.308 69 R HA 0.564 4.903 4.340 -0.001 0.000 0.305 69 R C -0.758 175.365 176.300 -0.294 0.000 1.053 69 R CA 0.223 56.154 56.100 -0.281 0.000 0.957 69 R CB 0.540 30.644 30.300 -0.326 0.000 1.022 69 R HN 0.089 nan 8.270 nan 0.000 0.461 70 T N 4.194 118.530 114.554 -0.363 0.000 2.855 70 T HA 0.346 4.695 4.350 -0.001 0.000 0.281 70 T C -1.214 173.252 174.700 -0.391 0.000 1.007 70 T CA -0.284 61.658 62.100 -0.262 0.000 1.009 70 T CB 0.638 69.385 68.868 -0.201 0.000 0.983 70 T HN 0.498 nan 8.240 nan 0.000 0.455 71 W N 1.967 123.165 121.300 -0.169 0.000 2.551 71 W HA 0.664 5.324 4.660 -0.001 0.000 0.330 71 W C 0.526 176.907 176.519 -0.229 0.000 1.063 71 W CA -0.856 56.378 57.345 -0.185 0.000 1.222 71 W CB 1.140 30.589 29.460 -0.018 0.000 1.349 71 W HN 0.309 nan 8.180 nan 0.000 0.536 72 R N 1.482 121.844 120.500 -0.229 0.000 2.807 72 R HA 0.485 4.825 4.340 -0.001 0.000 0.276 72 R C -0.692 175.407 176.300 -0.335 0.000 0.979 72 R CA -1.096 54.744 56.100 -0.433 0.000 0.928 72 R CB 2.553 32.381 30.300 -0.786 0.000 1.191 72 R HN 0.609 nan 8.270 nan 0.000 0.471 73 E N 0.572 120.751 120.200 -0.034 0.000 2.359 73 E HA 0.815 5.165 4.350 -0.001 0.000 0.266 73 E C -1.559 175.160 176.600 0.200 0.000 0.920 73 E CA -1.298 55.172 56.400 0.118 0.000 0.788 73 E CB 2.220 31.994 29.700 0.124 0.000 1.279 73 E HN 0.536 nan 8.360 nan 0.000 0.438 74 A N 1.581 124.508 122.820 0.179 0.000 2.520 74 A HA 0.456 4.776 4.320 -0.001 0.000 0.298 74 A C -1.580 176.077 177.584 0.121 0.000 1.051 74 A CA -0.926 51.150 52.037 0.065 0.000 0.690 74 A CB 1.475 20.295 19.000 -0.301 0.000 1.281 74 A HN 0.607 nan 8.150 nan 0.000 0.402 75 D N 1.323 121.837 120.400 0.189 0.000 2.389 75 D HA 0.464 5.104 4.640 -0.001 0.000 0.247 75 D C -0.008 176.382 176.300 0.151 0.000 1.128 75 D CA 0.525 54.605 54.000 0.133 0.000 0.884 75 D CB 0.674 41.514 40.800 0.067 0.000 1.194 75 D HN 0.309 nan 8.370 nan 0.000 0.441 76 I N 2.499 123.068 120.570 -0.000 0.000 2.530 76 I HA 0.213 4.383 4.170 -0.001 0.000 0.297 76 I C 0.273 176.307 176.117 -0.139 0.000 1.011 76 I CA -0.587 60.609 61.300 -0.173 0.000 1.107 76 I CB 1.534 39.127 38.000 -0.679 0.000 1.285 76 I HN 0.386 nan 8.210 nan 0.000 0.436 77 N N 2.996 121.619 118.700 -0.128 0.000 2.776 77 N HA -0.280 4.459 4.740 -0.001 0.000 0.249 77 N C -0.747 174.767 175.510 0.006 0.000 1.111 77 N CA 0.649 53.651 53.050 -0.080 0.000 0.711 77 N CB -1.691 36.745 38.487 -0.086 0.000 1.065 77 N HN 0.628 nan 8.380 nan 0.000 0.556 78 Y N 0.418 120.659 120.300 -0.097 0.000 2.320 78 Y HA 0.468 5.018 4.550 -0.001 0.000 0.334 78 Y C 1.437 177.277 175.900 -0.101 0.000 1.055 78 Y CA 0.418 58.467 58.100 -0.086 0.000 1.143 78 Y CB 1.065 39.465 38.460 -0.100 0.000 1.193 78 Y HN 0.042 nan 8.280 nan 0.000 0.477 79 T N 2.177 116.146 114.554 -0.975 0.000 3.182 79 T HA 0.211 4.560 4.350 -0.001 0.000 0.244 79 T C -0.419 173.685 174.700 -0.993 0.000 0.981 79 T CA 0.618 62.284 62.100 -0.723 0.000 1.182 79 T CB -0.043 68.587 68.868 -0.397 0.000 1.043 79 T HN 0.618 nan 8.240 nan 0.000 0.424 80 S N -0.856 114.204 115.700 -1.066 0.000 2.615 80 S HA 0.653 5.123 4.470 -0.001 0.000 0.268 80 S C -0.114 174.339 174.600 -0.245 0.000 1.146 80 S CA -0.013 57.819 58.200 -0.613 0.000 0.818 80 S CB 1.313 64.364 63.200 -0.249 0.000 1.111 80 S HN 1.246 nan 8.310 nan 0.000 0.465 81 G N 0.360 109.166 108.800 0.009 0.000 2.512 81 G HA2 0.085 4.045 3.960 -0.001 0.000 0.210 81 G HA3 0.085 4.045 3.960 -0.001 0.000 0.210 81 G C -0.786 174.178 174.900 0.106 0.000 1.295 81 G CA -0.439 44.674 45.100 0.022 0.000 0.934 81 G HN 1.121 nan 8.290 nan 0.000 0.554 82 F N 1.842 121.929 119.950 0.229 0.000 2.490 82 F HA 0.507 5.033 4.527 -0.001 0.000 0.336 82 F C 1.877 177.829 175.800 0.253 0.000 1.178 82 F CA 0.180 58.310 58.000 0.218 0.000 1.301 82 F CB 0.506 39.587 39.000 0.136 0.000 1.175 82 F HN 0.470 nan 8.300 nan 0.000 0.593 83 R N 1.655 122.386 120.500 0.386 0.000 2.594 83 R HA 0.135 4.474 4.340 -0.001 0.000 0.272 83 R C 0.011 176.451 176.300 0.233 0.000 1.074 83 R CA -0.519 55.718 56.100 0.228 0.000 1.105 83 R CB 0.217 30.596 30.300 0.132 0.000 1.008 83 R HN 0.673 nan 8.270 nan 0.000 0.472 84 N N -0.659 118.161 118.700 0.200 0.000 2.620 84 N HA 0.099 4.838 4.740 -0.001 0.000 0.307 84 N C -0.140 175.445 175.510 0.125 0.000 1.316 84 N CA -0.782 52.357 53.050 0.148 0.000 0.931 84 N CB 0.294 38.863 38.487 0.136 0.000 1.116 84 N HN 0.284 nan 8.380 nan 0.000 0.573 85 S N -1.634 114.122 115.700 0.094 0.000 2.577 85 S HA 0.164 4.634 4.470 -0.001 0.000 0.219 85 S C -0.837 173.779 174.600 0.026 0.000 0.962 85 S CA -0.271 57.982 58.200 0.088 0.000 0.921 85 S CB -0.395 62.838 63.200 0.054 0.000 0.789 85 S HN 0.448 nan 8.310 nan 0.000 0.497 86 D N 2.993 123.424 120.400 0.052 0.000 2.249 86 D HA 0.391 5.031 4.640 -0.001 0.000 0.246 86 D C 0.269 176.590 176.300 0.036 0.000 1.114 86 D CA 0.012 54.063 54.000 0.086 0.000 0.854 86 D CB 0.791 41.614 40.800 0.039 0.000 1.132 86 D HN 0.041 nan 8.370 nan 0.000 0.461 87 R N 1.725 122.298 120.500 0.121 0.000 2.668 87 R HA 0.528 4.868 4.340 -0.001 0.000 0.272 87 R C -0.736 175.765 176.300 0.336 0.000 1.019 87 R CA -0.815 55.353 56.100 0.113 0.000 0.894 87 R CB 2.213 32.474 30.300 -0.064 0.000 1.228 87 R HN 0.413 nan 8.270 nan 0.000 0.460 88 I N 2.733 123.468 120.570 0.277 0.000 2.378 88 I HA 0.306 4.476 4.170 -0.001 0.000 0.291 88 I C -0.970 175.338 176.117 0.317 0.000 0.992 88 I CA -0.923 60.586 61.300 0.349 0.000 1.154 88 I CB 1.046 39.235 38.000 0.314 0.000 1.315 88 I HN 0.213 nan 8.210 nan 0.000 0.448 89 L N 8.906 130.331 121.223 0.336 0.000 2.305 89 L HA 0.457 4.797 4.340 -0.001 0.000 0.284 89 L C -1.060 176.153 176.870 0.572 0.000 1.013 89 L CA -0.632 54.374 54.840 0.277 0.000 0.819 89 L CB 1.156 43.176 42.059 -0.065 0.000 1.227 89 L HN 0.517 nan 8.230 nan 0.000 0.417 90 Y N 0.707 121.247 120.300 0.400 0.000 2.457 90 Y HA 0.705 5.255 4.550 -0.001 0.000 0.343 90 Y C -0.035 175.839 175.900 -0.043 0.000 0.994 90 Y CA -1.418 56.837 58.100 0.260 0.000 1.031 90 Y CB 1.227 39.809 38.460 0.204 0.000 1.246 90 Y HN 0.550 nan 8.280 nan 0.000 0.449 91 S N 1.062 116.488 115.700 -0.456 0.000 2.687 91 S HA 0.338 4.808 4.470 -0.001 0.000 0.283 91 S C 0.901 174.917 174.600 -0.973 0.000 1.170 91 S CA -0.029 57.537 58.200 -1.057 0.000 1.008 91 S CB 1.532 63.800 63.200 -1.553 0.000 1.026 91 S HN 0.836 nan 8.310 nan 0.000 0.541 92 S N 1.170 116.319 115.700 -0.918 0.000 2.372 92 S HA -0.170 4.300 4.470 -0.001 0.000 0.227 92 S C 1.148 175.138 174.600 -1.016 0.000 1.044 92 S CA 2.013 59.726 58.200 -0.810 0.000 1.050 92 S CB -0.773 62.104 63.200 -0.537 0.000 0.901 92 S HN 0.945 nan 8.310 nan 0.000 0.447 93 D N -1.766 118.154 120.400 -0.800 0.000 2.491 93 D HA 0.041 4.681 4.640 -0.001 0.000 0.228 93 D C -0.319 175.758 176.300 -0.371 0.000 1.183 93 D CA -0.371 53.328 54.000 -0.501 0.000 0.827 93 D CB -1.212 39.431 40.800 -0.261 0.000 0.989 93 D HN 0.597 nan 8.370 nan 0.000 0.494 94 W N 0.104 121.303 121.300 -0.169 0.000 4.849 94 W HA -0.243 4.417 4.660 -0.000 0.000 0.358 94 W C -0.409 176.104 176.519 -0.010 0.000 1.331 94 W CA -0.360 56.928 57.345 -0.094 0.000 0.844 94 W CB -2.403 26.971 29.460 -0.143 0.000 2.434 94 W HN 0.084 nan 8.180 nan 0.000 1.458 95 L N 1.298 122.558 121.223 0.062 0.000 2.371 95 L HA 0.504 4.844 4.340 -0.001 0.000 0.272 95 L C 0.877 177.964 176.870 0.361 0.000 1.124 95 L CA -0.502 54.464 54.840 0.209 0.000 0.816 95 L CB 0.400 42.625 42.059 0.276 0.000 1.129 95 L HN -0.050 nan 8.230 nan 0.000 0.448 96 I N 2.535 123.322 120.570 0.363 0.000 2.447 96 I HA 0.372 4.541 4.170 -0.001 0.000 0.287 96 I C -1.076 175.201 176.117 0.266 0.000 1.023 96 I CA -0.565 60.969 61.300 0.390 0.000 1.083 96 I CB 1.619 39.787 38.000 0.280 0.000 1.245 96 I HN 0.368 nan 8.210 nan 0.000 0.434 97 Y N 4.575 125.026 120.300 0.252 0.000 2.602 97 Y HA 0.607 5.156 4.550 -0.001 0.000 0.342 97 Y C -0.211 175.792 175.900 0.172 0.000 1.029 97 Y CA -0.936 57.258 58.100 0.157 0.000 1.080 97 Y CB 2.201 40.694 38.460 0.054 0.000 1.284 97 Y HN 0.448 nan 8.280 nan 0.000 0.485 98 K N -0.511 120.050 120.400 0.269 0.000 2.435 98 K HA 0.823 5.142 4.320 -0.001 0.000 0.251 98 K C -1.486 175.162 176.600 0.080 0.000 0.954 98 K CA -0.855 55.492 56.287 0.101 0.000 0.820 98 K CB 2.483 34.742 32.500 -0.401 0.000 1.292 98 K HN 0.569 nan 8.250 nan 0.000 0.436 99 T N 0.244 114.815 114.554 0.028 0.000 2.952 99 T HA 0.312 4.662 4.350 -0.001 0.000 0.305 99 T C -0.269 174.398 174.700 -0.055 0.000 1.064 99 T CA -0.421 61.577 62.100 -0.170 0.000 1.008 99 T CB 1.417 69.983 68.868 -0.503 0.000 1.078 99 T HN 0.764 nan 8.240 nan 0.000 0.459 100 T N 0.054 114.553 114.554 -0.093 0.000 3.132 100 T HA 0.278 4.627 4.350 -0.001 0.000 0.274 100 T C 0.023 174.701 174.700 -0.037 0.000 1.011 100 T CA -0.186 61.926 62.100 0.020 0.000 0.899 100 T CB -0.116 68.781 68.868 0.048 0.000 1.089 100 T HN 0.635 nan 8.240 nan 0.000 0.543 101 D N -0.071 120.255 120.400 -0.124 0.000 2.837 101 D HA 0.086 4.726 4.640 -0.001 0.000 0.340 101 D C 0.103 176.370 176.300 -0.056 0.000 1.451 101 D CA -0.653 53.303 54.000 -0.074 0.000 0.798 101 D CB -1.274 39.480 40.800 -0.077 0.000 1.169 101 D HN 0.419 nan 8.370 nan 0.000 0.449 102 H N 1.376 120.275 119.070 -0.286 0.000 2.680 102 H HA -0.278 4.278 4.556 -0.001 0.000 0.328 102 H C -0.573 174.589 175.328 -0.276 0.000 1.139 102 H CA 1.121 56.928 56.048 -0.401 0.000 1.124 102 H CB -1.341 28.356 29.762 -0.109 0.000 1.584 102 H HN 0.448 nan 8.280 nan 0.000 0.410 103 Y N -1.621 118.484 120.300 -0.326 0.000 4.409 103 Y HA -0.350 4.200 4.550 -0.001 0.000 0.228 103 Y C 1.538 177.196 175.900 -0.404 0.000 1.108 103 Y CA 1.211 59.022 58.100 -0.482 0.000 1.955 103 Y CB -2.050 36.383 38.460 -0.046 0.000 1.615 103 Y HN 0.415 nan 8.280 nan 0.000 0.665 104 Q N 0.552 120.208 119.800 -0.241 0.000 2.062 104 Q HA 0.107 4.447 4.340 -0.001 0.000 0.196 104 Q C 1.246 177.114 176.000 -0.221 0.000 0.967 104 Q CA 1.787 57.517 55.803 -0.121 0.000 0.832 104 Q CB 0.279 28.986 28.738 -0.051 0.000 0.899 104 Q HN 0.673 nan 8.270 nan 0.000 0.442 105 T N -2.564 111.749 114.554 -0.403 0.000 2.903 105 T HA 0.717 5.066 4.350 -0.001 0.000 0.299 105 T C -0.900 173.461 174.700 -0.565 0.000 1.093 105 T CA -0.870 61.040 62.100 -0.316 0.000 1.002 105 T CB 1.189 69.999 68.868 -0.098 0.000 1.127 105 T HN -0.058 nan 8.240 nan 0.000 0.488 106 F N -0.032 119.929 119.950 0.019 0.000 2.576 106 F HA 0.697 5.223 4.527 -0.001 0.000 0.313 106 F C 0.341 176.215 175.800 0.123 0.000 1.078 106 F CA -0.788 57.247 58.000 0.059 0.000 0.921 106 F CB 2.886 41.915 39.000 0.049 0.000 1.232 106 F HN 0.625 nan 8.300 nan 0.000 0.459 107 T N 1.441 116.169 114.554 0.290 0.000 2.848 107 T HA 0.289 4.639 4.350 -0.001 0.000 0.285 107 T C -0.718 173.921 174.700 -0.101 0.000 0.995 107 T CA -0.910 61.243 62.100 0.088 0.000 0.970 107 T CB 1.627 70.468 68.868 -0.045 0.000 0.976 107 T HN 0.494 nan 8.240 nan 0.000 0.441 108 K N 2.913 123.110 120.400 -0.338 0.000 2.401 108 K HA 0.331 4.651 4.320 -0.001 0.000 0.278 108 K C 0.271 176.663 176.600 -0.346 0.000 1.018 108 K CA 0.128 55.956 56.287 -0.764 0.000 0.981 108 K CB 0.272 32.420 32.500 -0.586 0.000 0.933 108 K HN 0.542 nan 8.250 nan 0.000 0.477 109 I N 1.922 122.325 120.570 -0.277 0.000 3.673 109 I HA 0.165 4.335 4.170 -0.001 0.000 0.281 109 I C 1.107 177.185 176.117 -0.064 0.000 1.182 109 I CA -0.340 60.896 61.300 -0.106 0.000 1.391 109 I CB 0.368 38.357 38.000 -0.018 0.000 1.383 109 I HN 0.477 nan 8.210 nan 0.000 0.456 110 R N 0.000 120.467 120.500 -0.054 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.108 56.100 0.013 0.000 0.921 110 R CB 0.000 30.350 30.300 0.084 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535