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 3kxe_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPYRLSRRAK ADLDDIWTYS EQRWGVEQAA DYARELQATI EXIAEHPGXG DATA SEQUENCE QPDENLRAGY RRCASGSHVV FYRVGVRVEI IRVLHQSXNA RAHL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.634 176.600 0.057 0.000 0.988 2 K CA 0.000 56.296 56.287 0.015 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 P HA 0.325 nan 4.420 nan 0.000 0.284 3 P C -1.116 176.224 177.300 0.066 0.000 1.253 3 P CA -0.032 63.052 63.100 -0.027 0.000 0.800 3 P CB 0.509 32.180 31.700 -0.048 0.000 0.961 4 Y N -0.957 119.324 120.300 -0.032 0.000 2.588 4 Y HA 0.690 5.242 4.550 0.003 0.000 0.343 4 Y C -0.205 175.687 175.900 -0.014 0.000 1.065 4 Y CA -1.534 56.549 58.100 -0.029 0.000 1.038 4 Y CB 1.332 39.764 38.460 -0.048 0.000 1.297 4 Y HN 0.208 nan 8.280 nan 0.000 0.467 5 R N 2.122 122.704 120.500 0.137 0.000 2.596 5 R HA 0.728 5.069 4.340 0.002 0.000 0.267 5 R C -1.562 174.871 176.300 0.222 0.000 1.026 5 R CA -1.155 54.991 56.100 0.077 0.000 1.087 5 R CB 1.540 31.877 30.300 0.062 0.000 1.132 5 R HN 0.722 nan 8.270 nan 0.000 0.531 6 L N 1.722 123.034 121.223 0.147 0.000 2.541 6 L HA 0.219 4.560 4.340 0.002 0.000 0.266 6 L C -0.543 176.397 176.870 0.116 0.000 0.966 6 L CA -0.298 54.652 54.840 0.184 0.000 0.871 6 L CB 1.890 44.082 42.059 0.222 0.000 1.232 6 L HN 0.907 nan 8.230 nan 0.000 0.408 7 S N 4.436 120.206 115.700 0.118 0.000 2.572 7 S HA 0.282 4.753 4.470 0.002 0.000 0.279 7 S C 1.187 175.836 174.600 0.081 0.000 1.341 7 S CA -0.294 57.962 58.200 0.094 0.000 1.043 7 S CB 1.256 64.518 63.200 0.103 0.000 0.887 7 S HN 0.797 nan 8.310 nan 0.000 0.516 8 R N 1.036 121.573 120.500 0.063 0.000 2.091 8 R HA -0.109 4.232 4.340 0.002 0.000 0.238 8 R C 2.453 178.789 176.300 0.059 0.000 1.136 8 R CA 1.521 57.653 56.100 0.052 0.000 0.959 8 R CB -0.453 29.870 30.300 0.039 0.000 0.856 8 R HN 0.617 nan 8.270 nan 0.000 0.437 9 R N 1.249 121.787 120.500 0.064 0.000 2.083 9 R HA -0.096 4.245 4.340 0.002 0.000 0.237 9 R C 2.157 178.507 176.300 0.083 0.000 1.137 9 R CA 1.901 58.041 56.100 0.067 0.000 0.951 9 R CB -0.852 29.486 30.300 0.064 0.000 0.851 9 R HN 0.270 nan 8.270 nan 0.000 0.434 10 A N 0.668 123.547 122.820 0.100 0.000 1.892 10 A HA -0.275 4.047 4.320 0.002 0.000 0.218 10 A C 2.060 179.706 177.584 0.103 0.000 1.188 10 A CA 2.278 54.385 52.037 0.116 0.000 0.631 10 A CB -0.645 18.435 19.000 0.133 0.000 0.822 10 A HN 0.358 nan 8.150 nan 0.000 0.447 11 K N 0.336 120.790 120.400 0.090 0.000 2.097 11 K HA 0.033 4.354 4.320 0.002 0.000 0.206 11 K C 1.892 178.534 176.600 0.071 0.000 1.049 11 K CA 1.807 58.140 56.287 0.077 0.000 0.933 11 K CB -0.676 31.861 32.500 0.061 0.000 0.717 11 K HN 0.317 nan 8.250 nan 0.000 0.442 12 A N 1.068 123.928 122.820 0.067 0.000 1.978 12 A HA -0.182 4.139 4.320 0.002 0.000 0.220 12 A C 1.702 179.337 177.584 0.084 0.000 1.170 12 A CA 1.991 54.068 52.037 0.066 0.000 0.636 12 A CB -0.699 18.336 19.000 0.058 0.000 0.810 12 A HN 0.485 nan 8.150 nan 0.000 0.448 13 D N -0.041 120.415 120.400 0.094 0.000 2.117 13 D HA -0.122 4.519 4.640 0.002 0.000 0.197 13 D C 1.777 178.143 176.300 0.110 0.000 0.987 13 D CA 0.929 54.994 54.000 0.108 0.000 0.829 13 D CB -0.262 40.612 40.800 0.124 0.000 0.961 13 D HN 0.259 nan 8.370 nan 0.000 0.460 14 L N 1.364 122.653 121.223 0.111 0.000 2.083 14 L HA -0.120 4.221 4.340 0.002 0.000 0.209 14 L C 1.935 178.916 176.870 0.186 0.000 1.083 14 L CA 1.398 56.322 54.840 0.139 0.000 0.752 14 L CB -1.117 41.020 42.059 0.129 0.000 0.899 14 L HN -0.026 nan 8.230 nan 0.000 0.433 15 D N -0.086 120.397 120.400 0.137 0.000 2.117 15 D HA -0.179 4.463 4.640 0.002 0.000 0.197 15 D C 1.707 178.121 176.300 0.190 0.000 0.987 15 D CA 1.240 55.319 54.000 0.133 0.000 0.829 15 D CB 0.126 40.968 40.800 0.071 0.000 0.961 15 D HN 0.323 nan 8.370 nan 0.000 0.460 16 D N 0.035 120.530 120.400 0.158 0.000 2.149 16 D HA -0.022 4.619 4.640 0.002 0.000 0.201 16 D C 2.319 178.738 176.300 0.198 0.000 0.972 16 D CA 0.173 54.269 54.000 0.160 0.000 0.835 16 D CB -0.099 40.775 40.800 0.123 0.000 0.966 16 D HN 0.261 nan 8.370 nan 0.000 0.476 17 I N 0.417 121.097 120.570 0.185 0.000 2.226 17 I HA -0.223 3.948 4.170 0.002 0.000 0.245 17 I C 2.439 178.697 176.117 0.236 0.000 1.100 17 I CA 0.808 62.212 61.300 0.174 0.000 1.374 17 I CB -0.042 37.997 38.000 0.064 0.000 1.057 17 I HN 0.172 nan 8.210 nan 0.000 0.413 18 W N 1.743 123.103 121.300 0.099 0.000 2.358 18 W HA -0.200 4.461 4.660 0.003 0.000 0.303 18 W C 2.360 178.924 176.519 0.075 0.000 1.208 18 W CA 2.004 59.405 57.345 0.093 0.000 1.274 18 W CB -0.596 28.909 29.460 0.076 0.000 1.138 18 W HN 0.112 nan 8.180 nan 0.000 0.515 19 T N 0.611 115.394 114.554 0.381 0.000 2.595 19 T HA -0.334 4.018 4.350 0.002 0.000 0.264 19 T C 1.424 176.187 174.700 0.105 0.000 1.058 19 T CA 2.268 64.518 62.100 0.250 0.000 1.166 19 T CB -1.321 67.668 68.868 0.202 0.000 0.863 19 T HN 0.228 nan 8.240 nan 0.000 0.415 20 Y N 2.262 122.569 120.300 0.011 0.000 2.069 20 Y HA -0.257 4.294 4.550 0.002 0.000 0.278 20 Y C 2.699 178.507 175.900 -0.154 0.000 1.175 20 Y CA 1.788 59.845 58.100 -0.071 0.000 1.134 20 Y CB -0.725 37.705 38.460 -0.050 0.000 0.965 20 Y HN 0.160 nan 8.280 nan 0.000 0.498 21 S N -0.215 115.368 115.700 -0.195 0.000 2.368 21 S HA -0.272 4.199 4.470 0.002 0.000 0.225 21 S C 1.896 176.327 174.600 -0.283 0.000 1.030 21 S CA 1.509 59.574 58.200 -0.226 0.000 0.999 21 S CB -0.498 62.613 63.200 -0.148 0.000 0.844 21 S HN 0.720 nan 8.310 nan 0.000 0.459 22 E N 1.086 121.085 120.200 -0.334 0.000 2.106 22 E HA -0.216 4.135 4.350 0.002 0.000 0.192 22 E C 2.099 178.582 176.600 -0.195 0.000 0.984 22 E CA 1.101 57.343 56.400 -0.264 0.000 0.806 22 E CB -0.186 29.411 29.700 -0.173 0.000 0.750 22 E HN 0.321 nan 8.360 nan 0.000 0.458 23 Q N 0.243 119.889 119.800 -0.256 0.000 2.049 23 Q HA -0.022 4.319 4.340 0.002 0.000 0.198 23 Q C 2.145 177.890 176.000 -0.425 0.000 0.971 23 Q CA 1.310 56.950 55.803 -0.271 0.000 0.833 23 Q CB -0.042 28.555 28.738 -0.236 0.000 0.896 23 Q HN 0.052 nan 8.270 nan 0.000 0.434 24 R N -1.238 118.813 120.500 -0.748 0.000 2.115 24 R HA -0.035 4.306 4.340 0.002 0.000 0.226 24 R C 0.545 176.293 176.300 -0.920 0.000 1.100 24 R CA 1.052 56.508 56.100 -1.074 0.000 0.980 24 R CB 0.001 29.155 30.300 -1.910 0.000 0.875 24 R HN 0.416 nan 8.270 nan 0.000 0.445 25 W N -0.900 120.247 121.300 -0.254 0.000 2.079 25 W HA 0.386 5.046 4.660 0.001 0.000 0.285 25 W C 0.223 176.650 176.519 -0.154 0.000 0.891 25 W CA 0.349 57.586 57.345 -0.181 0.000 1.308 25 W CB -0.113 29.240 29.460 -0.178 0.000 1.047 25 W HN 0.181 nan 8.180 nan 0.000 0.522 26 G N 0.902 109.705 108.800 0.005 0.000 2.712 26 G HA2 -0.193 3.768 3.960 0.002 0.000 0.683 26 G HA3 -0.193 3.768 3.960 0.002 0.000 0.683 26 G C 0.451 175.316 174.900 -0.058 0.000 1.320 26 G CA -0.305 44.790 45.100 -0.010 0.000 0.847 26 G HN 0.283 nan 8.290 nan 0.000 0.553 27 V N -2.186 117.717 119.914 -0.019 0.000 2.307 27 V HA 0.001 4.122 4.120 0.002 0.000 0.245 27 V C 2.403 178.461 176.094 -0.061 0.000 1.045 27 V CA 2.672 64.961 62.300 -0.019 0.000 1.024 27 V CB -1.089 30.830 31.823 0.160 0.000 0.651 27 V HN 0.805 nan 8.190 nan 0.000 0.449 28 E N 0.923 121.119 120.200 -0.007 0.000 2.055 28 E HA -0.302 4.049 4.350 0.002 0.000 0.209 28 E C 2.258 178.824 176.600 -0.056 0.000 1.036 28 E CA 2.518 58.913 56.400 -0.008 0.000 0.849 28 E CB -0.609 29.091 29.700 -0.000 0.000 0.767 28 E HN 0.773 nan 8.360 nan 0.000 0.461 29 Q N -0.251 119.507 119.800 -0.069 0.000 2.084 29 Q HA -0.058 4.283 4.340 0.002 0.000 0.202 29 Q C 2.109 178.032 176.000 -0.130 0.000 0.978 29 Q CA 1.684 57.434 55.803 -0.088 0.000 0.844 29 Q CB -0.501 28.195 28.738 -0.070 0.000 0.898 29 Q HN 0.362 nan 8.270 nan 0.000 0.426 30 A N 0.868 123.520 122.820 -0.280 0.000 1.903 30 A HA -0.237 4.084 4.320 0.002 0.000 0.219 30 A C 2.283 179.475 177.584 -0.653 0.000 1.191 30 A CA 2.115 53.767 52.037 -0.642 0.000 0.638 30 A CB -1.154 17.083 19.000 -1.271 0.000 0.823 30 A HN 0.414 nan 8.150 nan 0.000 0.451 31 A N -0.432 122.116 122.820 -0.454 0.000 1.898 31 A HA -0.125 4.196 4.320 0.002 0.000 0.216 31 A C 1.793 179.411 177.584 0.056 0.000 1.181 31 A CA 1.767 53.797 52.037 -0.011 0.000 0.620 31 A CB -0.577 18.532 19.000 0.181 0.000 0.819 31 A HN 0.462 nan 8.150 nan 0.000 0.442 32 D N -1.373 119.032 120.400 0.009 0.000 2.104 32 D HA -0.192 4.449 4.640 0.002 0.000 0.194 32 D C 1.688 178.019 176.300 0.051 0.000 0.994 32 D CA 1.670 55.683 54.000 0.023 0.000 0.830 32 D CB -0.523 40.273 40.800 -0.007 0.000 0.959 32 D HN 0.587 nan 8.370 nan 0.000 0.452 33 Y N 1.245 121.508 120.300 -0.062 0.000 2.224 33 Y HA -0.163 4.387 4.550 0.001 0.000 0.289 33 Y C 2.269 178.179 175.900 0.016 0.000 1.146 33 Y CA 1.574 59.658 58.100 -0.027 0.000 1.182 33 Y CB -0.198 38.253 38.460 -0.015 0.000 0.983 33 Y HN -0.043 nan 8.280 nan 0.000 0.524 34 A N 0.385 123.318 122.820 0.188 0.000 1.902 34 A HA -0.185 4.137 4.320 0.002 0.000 0.217 34 A C 2.255 179.894 177.584 0.092 0.000 1.181 34 A CA 1.681 53.836 52.037 0.196 0.000 0.623 34 A CB -0.565 18.663 19.000 0.380 0.000 0.818 34 A HN 0.498 nan 8.150 nan 0.000 0.443 35 R N -0.460 120.084 120.500 0.074 0.000 2.120 35 R HA -0.104 4.237 4.340 0.002 0.000 0.234 35 R C 1.891 178.173 176.300 -0.030 0.000 1.123 35 R CA 1.253 57.373 56.100 0.033 0.000 0.975 35 R CB -0.192 30.128 30.300 0.033 0.000 0.866 35 R HN 0.495 nan 8.270 nan 0.000 0.446 36 E N 0.803 120.949 120.200 -0.089 0.000 2.107 36 E HA -0.116 4.236 4.350 0.002 0.000 0.191 36 E C 2.120 178.618 176.600 -0.170 0.000 0.982 36 E CA 0.855 57.159 56.400 -0.160 0.000 0.809 36 E CB -0.080 29.453 29.700 -0.278 0.000 0.756 36 E HN 0.349 nan 8.360 nan 0.000 0.459 37 L N 0.827 121.948 121.223 -0.171 0.000 2.046 37 L HA -0.205 4.136 4.340 0.002 0.000 0.208 37 L C 2.850 179.672 176.870 -0.080 0.000 1.077 37 L CA 1.215 55.984 54.840 -0.118 0.000 0.747 37 L CB -0.420 41.603 42.059 -0.059 0.000 0.896 37 L HN 0.178 nan 8.230 nan 0.000 0.432 38 Q N 0.190 119.965 119.800 -0.040 0.000 2.061 38 Q HA -0.271 4.070 4.340 0.002 0.000 0.204 38 Q C 2.272 178.233 176.000 -0.065 0.000 0.984 38 Q CA 2.156 57.942 55.803 -0.027 0.000 0.846 38 Q CB -0.104 28.645 28.738 0.019 0.000 0.902 38 Q HN 0.518 nan 8.270 nan 0.000 0.421 39 A N 0.095 122.877 122.820 -0.063 0.000 1.877 39 A HA -0.182 4.140 4.320 0.002 0.000 0.216 39 A C 2.250 179.778 177.584 -0.094 0.000 1.186 39 A CA 1.987 53.984 52.037 -0.066 0.000 0.620 39 A CB -1.125 17.842 19.000 -0.056 0.000 0.822 39 A HN 0.557 nan 8.150 nan 0.000 0.443 40 T N 0.397 114.885 114.554 -0.110 0.000 2.699 40 T HA -0.171 4.181 4.350 0.002 0.000 0.268 40 T C 1.802 176.393 174.700 -0.181 0.000 1.036 40 T CA 1.721 63.746 62.100 -0.124 0.000 1.147 40 T CB -0.427 68.369 68.868 -0.120 0.000 0.862 40 T HN 0.425 nan 8.240 nan 0.000 0.446 41 I N 0.027 120.467 120.570 -0.217 0.000 2.193 41 I HA -0.017 4.155 4.170 0.002 0.000 0.240 41 I C 1.646 177.518 176.117 -0.407 0.000 1.084 41 I CA 0.735 61.819 61.300 -0.361 0.000 1.365 41 I CB -0.185 37.581 38.000 -0.391 0.000 1.064 41 I HN 0.279 nan 8.210 nan 0.000 0.410 45 A N 0.957 123.599 122.820 -0.297 0.000 1.883 45 A HA -0.253 4.069 4.320 0.002 0.000 0.217 45 A C 1.954 179.461 177.584 -0.128 0.000 1.186 45 A CA 2.652 54.594 52.037 -0.159 0.000 0.624 45 A CB -0.428 18.533 19.000 -0.065 0.000 0.822 45 A HN 0.462 nan 8.150 nan 0.000 0.444 46 E N -0.098 119.991 120.200 -0.185 0.000 2.006 46 E HA -0.107 4.244 4.350 0.002 0.000 0.192 46 E C 0.420 176.780 176.600 -0.400 0.000 0.993 46 E CA 1.133 57.334 56.400 -0.332 0.000 0.808 46 E CB -0.136 29.290 29.700 -0.458 0.000 0.764 46 E HN 0.666 nan 8.360 nan 0.000 0.449 47 H N -0.320 118.726 119.070 -0.040 0.000 2.410 47 H HA 0.208 4.766 4.556 0.002 0.000 0.232 47 H C -1.845 173.483 175.328 -0.001 0.000 1.535 47 H CA -1.670 54.368 56.048 -0.016 0.000 1.310 47 H CB 0.792 30.544 29.762 -0.015 0.000 1.518 47 H HN 0.219 nan 8.280 nan 0.000 0.545 48 P HA -0.109 nan 4.420 nan 0.000 0.216 48 P C 1.382 178.813 177.300 0.218 0.000 1.153 48 P CA 0.707 63.893 63.100 0.144 0.000 0.848 48 P CB 0.309 32.085 31.700 0.126 0.000 0.787 52 Q N 2.976 122.779 119.800 0.004 0.000 2.289 52 Q HA 0.433 4.774 4.340 0.002 0.000 0.273 52 Q C -1.938 174.035 176.000 -0.045 0.000 1.029 52 Q CA -1.127 54.665 55.803 -0.019 0.000 0.896 52 Q CB 1.072 29.798 28.738 -0.019 0.000 1.182 52 Q HN 0.317 nan 8.270 nan 0.000 0.385 53 P HA 0.025 nan 4.420 nan 0.000 0.271 53 P C -0.957 176.344 177.300 0.002 0.000 1.218 53 P CA 0.066 63.147 63.100 -0.032 0.000 0.780 53 P CB 0.735 32.423 31.700 -0.019 0.000 0.901 54 D N 1.325 121.748 120.400 0.038 0.000 2.513 54 D HA 0.081 4.722 4.640 0.002 0.000 0.295 54 D C 0.877 177.218 176.300 0.069 0.000 1.202 54 D CA -0.262 53.774 54.000 0.060 0.000 0.849 54 D CB 0.196 41.054 40.800 0.097 0.000 1.116 54 D HN 0.234 nan 8.370 nan 0.000 0.502 55 E N 0.893 121.120 120.200 0.044 0.000 2.204 55 E HA -0.086 4.266 4.350 0.002 0.000 0.194 55 E C 1.216 177.836 176.600 0.033 0.000 0.989 55 E CA 1.179 57.605 56.400 0.044 0.000 0.824 55 E CB 0.194 29.907 29.700 0.022 0.000 0.756 55 E HN 0.235 nan 8.360 nan 0.000 0.477 56 N N 0.028 118.737 118.700 0.015 0.000 2.331 56 N HA -0.106 4.636 4.740 0.002 0.000 0.180 56 N C 1.630 177.154 175.510 0.024 0.000 1.019 56 N CA 0.612 53.667 53.050 0.008 0.000 0.881 56 N CB -0.125 38.348 38.487 -0.023 0.000 0.972 56 N HN 0.220 nan 8.380 nan 0.000 0.435 57 L N 0.325 121.560 121.223 0.020 0.000 1.973 57 L HA 0.041 4.383 4.340 0.002 0.000 0.208 57 L C 0.703 177.545 176.870 -0.046 0.000 1.073 57 L CA 1.623 56.454 54.840 -0.014 0.000 0.746 57 L CB 0.028 42.077 42.059 -0.017 0.000 0.891 57 L HN 0.005 nan 8.230 nan 0.000 0.433 58 R N -1.148 119.338 120.500 -0.024 0.000 2.561 58 R HA 0.541 4.882 4.340 0.002 0.000 0.266 58 R C -1.100 175.306 176.300 0.177 0.000 1.091 58 R CA -0.154 55.949 56.100 0.004 0.000 0.927 58 R CB 1.331 31.494 30.300 -0.228 0.000 1.240 58 R HN 0.244 nan 8.270 nan 0.000 0.449 59 A N 1.616 124.531 122.820 0.158 0.000 2.567 59 A HA 0.368 4.689 4.320 0.002 0.000 0.240 59 A C 1.262 178.959 177.584 0.187 0.000 1.053 59 A CA 1.363 53.486 52.037 0.143 0.000 0.755 59 A CB -0.426 18.628 19.000 0.091 0.000 0.978 59 A HN 1.357 nan 8.150 nan 0.000 0.507 60 G N 0.885 109.737 108.800 0.086 0.000 2.179 60 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 60 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 60 G C -0.023 174.804 174.900 -0.120 0.000 0.977 60 G CA 0.621 45.704 45.100 -0.028 0.000 0.641 60 G HN 0.827 nan 8.290 nan 0.000 0.533 61 Y N 0.615 120.886 120.300 -0.048 0.000 2.310 61 Y HA 0.703 5.254 4.550 0.002 0.000 0.326 61 Y C 1.193 176.993 175.900 -0.167 0.000 1.151 61 Y CA -0.373 57.681 58.100 -0.077 0.000 1.195 61 Y CB 1.011 39.481 38.460 0.016 0.000 1.210 61 Y HN 0.130 nan 8.280 nan 0.000 0.483 62 R N 2.609 122.959 120.500 -0.251 0.000 2.750 62 R HA 0.591 4.933 4.340 0.002 0.000 0.281 62 R C -1.042 175.039 176.300 -0.365 0.000 0.972 62 R CA -1.249 54.591 56.100 -0.432 0.000 0.912 62 R CB 2.550 32.340 30.300 -0.849 0.000 1.187 62 R HN 0.707 nan 8.270 nan 0.000 0.464 63 R N -0.045 120.335 120.500 -0.200 0.000 2.740 63 R HA 0.706 5.047 4.340 0.002 0.000 0.282 63 R C -1.226 175.034 176.300 -0.067 0.000 0.969 63 R CA -0.748 55.207 56.100 -0.241 0.000 0.918 63 R CB 1.927 31.929 30.300 -0.497 0.000 1.175 63 R HN 0.537 nan 8.270 nan 0.000 0.464 64 C N 2.637 121.915 119.300 -0.035 0.000 2.522 64 C HA 0.716 5.177 4.460 0.002 0.000 0.344 64 C C 0.036 174.986 174.990 -0.066 0.000 1.104 64 C CA -0.220 58.801 59.018 0.005 0.000 1.317 64 C CB 0.539 28.338 27.740 0.098 0.000 1.896 64 C HN 1.027 nan 8.230 nan 0.000 0.443 65 A N 4.225 127.001 122.820 -0.074 0.000 2.351 65 A HA 0.759 5.081 4.320 0.002 0.000 0.257 65 A C 0.115 177.665 177.584 -0.056 0.000 1.087 65 A CA 0.069 52.064 52.037 -0.071 0.000 0.798 65 A CB 0.673 19.633 19.000 -0.067 0.000 1.033 65 A HN 1.459 nan 8.150 nan 0.000 0.488 66 S N 0.778 116.454 115.700 -0.041 0.000 2.720 66 S HA 0.559 5.030 4.470 0.002 0.000 0.278 66 S C 0.588 175.155 174.600 -0.056 0.000 1.172 66 S CA 0.751 58.903 58.200 -0.081 0.000 1.019 66 S CB 0.250 63.377 63.200 -0.121 0.000 1.049 66 S HN 2.708 nan 8.310 nan 0.000 0.483 67 G N 4.433 113.190 108.800 -0.073 0.000 2.646 67 G HA2 -0.306 3.655 3.960 0.002 0.000 0.324 67 G HA3 -0.306 3.655 3.960 0.002 0.000 0.324 67 G C 1.020 176.003 174.900 0.138 0.000 1.195 67 G CA 0.821 45.955 45.100 0.058 0.000 0.976 67 G HN 1.269 nan 8.290 nan 0.000 0.546 68 S N 0.944 116.825 115.700 0.303 0.000 2.556 68 S HA 0.377 4.848 4.470 0.002 0.000 0.216 68 S C 0.478 174.837 174.600 -0.401 0.000 0.970 68 S CA 0.657 58.836 58.200 -0.035 0.000 0.912 68 S CB 0.047 63.253 63.200 0.010 0.000 0.790 68 S HN 0.648 nan 8.310 nan 0.000 0.504 69 H N -0.882 118.202 119.070 0.023 0.000 2.812 69 H HA 0.698 5.257 4.556 0.003 0.000 0.355 69 H C -0.747 174.567 175.328 -0.022 0.000 1.207 69 H CA -0.639 55.420 56.048 0.018 0.000 1.217 69 H CB 1.317 31.172 29.762 0.155 0.000 1.874 69 H HN -0.108 nan 8.280 nan 0.000 0.581 70 V N 1.612 121.605 119.914 0.132 0.000 2.638 70 V HA 0.262 4.383 4.120 0.002 0.000 0.306 70 V C -0.789 175.271 176.094 -0.056 0.000 1.052 70 V CA -0.834 61.421 62.300 -0.074 0.000 0.885 70 V CB 2.031 33.719 31.823 -0.225 0.000 0.999 70 V HN 0.447 nan 8.190 nan 0.000 0.424 71 V N 5.122 124.968 119.914 -0.113 0.000 2.383 71 V HA 0.473 4.594 4.120 0.002 0.000 0.275 71 V C -0.576 175.526 176.094 0.014 0.000 1.036 71 V CA -0.261 62.056 62.300 0.028 0.000 0.889 71 V CB 1.023 32.867 31.823 0.034 0.000 0.985 71 V HN 0.646 nan 8.190 nan 0.000 0.459 72 F N 6.054 126.149 119.950 0.241 0.000 2.427 72 F HA 0.696 5.224 4.527 0.001 0.000 0.346 72 F C -0.033 175.989 175.800 0.370 0.000 1.120 72 F CA -0.458 57.710 58.000 0.280 0.000 1.033 72 F CB 1.260 40.395 39.000 0.224 0.000 1.126 72 F HN 0.600 nan 8.300 nan 0.000 0.462 73 Y N 1.186 121.663 120.300 0.296 0.000 2.625 73 Y HA 0.860 5.411 4.550 0.002 0.000 0.338 73 Y C -1.216 174.611 175.900 -0.122 0.000 1.123 73 Y CA -1.880 56.271 58.100 0.084 0.000 1.046 73 Y CB 1.524 39.998 38.460 0.023 0.000 1.299 73 Y HN 0.630 nan 8.280 nan 0.000 0.464 74 R N 0.894 121.302 120.500 -0.152 0.000 2.855 74 R HA 0.852 5.193 4.340 0.002 0.000 0.266 74 R C -2.120 174.161 176.300 -0.032 0.000 1.034 74 R CA -1.232 54.688 56.100 -0.301 0.000 0.944 74 R CB 2.158 32.074 30.300 -0.641 0.000 1.219 74 R HN 0.827 nan 8.270 nan 0.000 0.474 75 V N 1.355 121.245 119.914 -0.040 0.000 2.407 75 V HA 0.719 4.841 4.120 0.002 0.000 0.291 75 V C -0.308 175.783 176.094 -0.005 0.000 1.018 75 V CA 0.036 62.351 62.300 0.026 0.000 0.842 75 V CB 1.018 32.887 31.823 0.075 0.000 0.996 75 V HN 0.974 nan 8.190 nan 0.000 0.426 76 G N 3.723 112.526 108.800 0.004 0.000 3.271 76 G HA2 0.298 4.260 3.960 0.002 0.000 0.174 76 G HA3 0.298 4.260 3.960 0.002 0.000 0.174 76 G C 0.747 175.654 174.900 0.012 0.000 1.385 76 G CA 0.464 45.565 45.100 0.002 0.000 0.979 76 G HN 0.893 nan 8.290 nan 0.000 0.610 77 V N 0.909 120.830 119.914 0.012 0.000 2.970 77 V HA 0.213 4.334 4.120 0.002 0.000 0.260 77 V C 1.160 177.264 176.094 0.016 0.000 1.100 77 V CA 1.718 64.025 62.300 0.012 0.000 1.122 77 V CB -0.838 30.990 31.823 0.008 0.000 0.721 77 V HN 0.643 nan 8.190 nan 0.000 0.483 78 R N -2.311 118.203 120.500 0.024 0.000 2.795 78 R HA 0.491 4.833 4.340 0.002 0.000 0.268 78 R C -1.213 175.121 176.300 0.057 0.000 1.041 78 R CA -0.881 55.241 56.100 0.036 0.000 0.927 78 R CB 1.450 31.769 30.300 0.032 0.000 1.235 78 R HN -0.156 nan 8.270 nan 0.000 0.463 79 V N 1.716 121.676 119.914 0.078 0.000 2.529 79 V HA 0.064 4.185 4.120 0.002 0.000 0.292 79 V C 0.002 176.170 176.094 0.124 0.000 1.028 79 V CA 0.437 62.797 62.300 0.101 0.000 1.074 79 V CB 0.604 32.462 31.823 0.058 0.000 0.958 79 V HN 0.627 nan 8.190 nan 0.000 0.481 80 E N 5.511 125.786 120.200 0.125 0.000 2.145 80 E HA 0.400 4.751 4.350 0.002 0.000 0.262 80 E C -0.992 175.704 176.600 0.161 0.000 0.883 80 E CA -0.771 55.703 56.400 0.124 0.000 0.748 80 E CB 1.665 31.408 29.700 0.071 0.000 1.140 80 E HN 0.409 nan 8.360 nan 0.000 0.417 81 I N 4.802 125.471 120.570 0.165 0.000 2.363 81 I HA 0.005 4.176 4.170 0.002 0.000 0.292 81 I C 1.041 177.276 176.117 0.196 0.000 1.075 81 I CA 0.054 61.455 61.300 0.169 0.000 1.333 81 I CB -0.037 38.022 38.000 0.098 0.000 1.415 81 I HN 0.651 nan 8.210 nan 0.000 0.502 82 I N 5.340 126.065 120.570 0.258 0.000 2.499 82 I HA 0.112 4.283 4.170 0.002 0.000 0.243 82 I C 1.037 177.291 176.117 0.228 0.000 1.085 82 I CA 1.041 62.493 61.300 0.255 0.000 1.422 82 I CB -0.356 37.869 38.000 0.375 0.000 1.165 82 I HN 0.475 nan 8.210 nan 0.000 0.440 83 R N 0.113 120.785 120.500 0.287 0.000 2.740 83 R HA 0.602 4.943 4.340 0.002 0.000 0.273 83 R C -1.228 175.266 176.300 0.324 0.000 0.998 83 R CA -0.666 55.581 56.100 0.245 0.000 0.900 83 R CB 2.810 33.208 30.300 0.164 0.000 1.223 83 R HN -0.210 nan 8.270 nan 0.000 0.466 84 V N 3.984 124.055 119.914 0.262 0.000 2.376 84 V HA 0.510 4.631 4.120 0.002 0.000 0.287 84 V C -0.229 176.062 176.094 0.328 0.000 1.015 84 V CA -0.632 61.833 62.300 0.275 0.000 0.834 84 V CB 1.387 33.310 31.823 0.166 0.000 1.001 84 V HN 0.456 nan 8.190 nan 0.000 0.428 85 L N 3.061 124.547 121.223 0.438 0.000 2.341 85 L HA 0.589 4.930 4.340 0.002 0.000 0.267 85 L C 0.249 177.381 176.870 0.437 0.000 1.009 85 L CA -0.867 54.230 54.840 0.427 0.000 0.819 85 L CB 1.851 44.118 42.059 0.348 0.000 1.323 85 L HN 0.547 nan 8.230 nan 0.000 0.425 86 H N 2.426 121.627 119.070 0.218 0.000 3.001 86 H HA -0.049 4.508 4.556 0.001 0.000 0.334 86 H C 0.620 175.944 175.328 -0.007 0.000 1.034 86 H CA 0.517 56.502 56.048 -0.105 0.000 1.420 86 H CB 1.322 31.004 29.762 -0.135 0.000 1.405 86 H HN 0.758 nan 8.280 nan 0.000 0.593 87 Q N 2.678 122.238 119.800 -0.401 0.000 2.449 87 Q HA -0.109 4.233 4.340 0.002 0.000 0.214 87 Q C 0.468 176.479 176.000 0.019 0.000 0.986 87 Q CA 0.891 56.600 55.803 -0.156 0.000 0.893 87 Q CB 0.044 28.647 28.738 -0.224 0.000 0.940 87 Q HN 0.514 nan 8.270 nan 0.000 0.477 91 A N 0.772 123.632 122.820 0.068 0.000 2.604 91 A HA 0.707 5.028 4.320 0.002 0.000 0.295 91 A C -0.880 176.730 177.584 0.044 0.000 1.067 91 A CA -0.726 51.336 52.037 0.041 0.000 0.683 91 A CB 1.562 20.575 19.000 0.022 0.000 1.281 91 A HN 0.615 nan 8.150 nan 0.000 0.407 92 R N 1.387 121.908 120.500 0.036 0.000 2.370 92 R HA 0.551 4.892 4.340 0.002 0.000 0.309 92 R C 0.063 176.389 176.300 0.042 0.000 1.059 92 R CA 0.898 57.020 56.100 0.037 0.000 0.981 92 R CB 0.169 30.487 30.300 0.031 0.000 0.972 92 R HN 1.280 nan 8.270 nan 0.000 0.437 93 A N 4.356 127.203 122.820 0.044 0.000 2.363 93 A HA 0.254 4.575 4.320 0.002 0.000 0.270 93 A C -0.645 176.983 177.584 0.073 0.000 1.121 93 A CA -0.517 51.553 52.037 0.054 0.000 0.800 93 A CB 0.010 19.033 19.000 0.038 0.000 1.052 93 A HN 0.971 nan 8.150 nan 0.000 0.493 94 H N 1.787 120.857 119.070 -0.001 0.000 2.582 94 H HA 0.534 5.091 4.556 0.001 0.000 0.345 94 H C -0.183 175.146 175.328 0.002 0.000 1.104 94 H CA -0.352 55.696 56.048 -0.000 0.000 1.390 94 H CB 0.583 30.343 29.762 -0.003 0.000 1.461 94 H HN 0.663 nan 8.280 nan 0.000 0.551 95 L N 0.000 120.813 121.223 -0.684 0.000 2.949 95 L HA 0.000 4.341 4.340 0.002 0.000 0.249 95 L CA 0.000 54.479 54.840 -0.602 0.000 0.813 95 L CB 0.000 41.895 42.059 -0.273 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502