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 3bri_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRKAVIKNAD MSEEMQQDAV DCATQALEKY NIEKDIAAYI KKEFDKKYNP DATA SEQUENCE TWHCIVGRNF GSYVTHETRH FIYFYLGQVA ILLFKSG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.308 176.300 0.014 0.000 2.045 3 D CA 0.000 54.005 54.000 0.009 0.000 0.868 3 D CB 0.000 40.805 40.800 0.008 0.000 0.688 4 R N 0.035 120.548 120.500 0.022 0.000 2.486 4 R HA 0.409 4.750 4.340 0.002 0.000 0.286 4 R C 0.129 176.451 176.300 0.036 0.000 0.999 4 R CA -0.847 55.271 56.100 0.031 0.000 0.993 4 R CB 2.069 32.394 30.300 0.041 0.000 1.084 4 R HN 0.295 nan 8.270 nan 0.000 0.487 5 K N 1.700 122.122 120.400 0.035 0.000 2.258 5 K HA 0.280 4.601 4.320 0.002 0.000 0.284 5 K C -0.895 175.743 176.600 0.062 0.000 1.051 5 K CA -0.241 56.066 56.287 0.034 0.000 0.923 5 K CB 1.155 33.665 32.500 0.016 0.000 1.046 5 K HN 0.667 nan 8.250 nan 0.000 0.474 6 A N 3.911 126.770 122.820 0.065 0.000 2.320 6 A HA 0.413 4.734 4.320 0.002 0.000 0.287 6 A C -0.814 176.818 177.584 0.080 0.000 1.181 6 A CA -0.597 51.502 52.037 0.103 0.000 0.831 6 A CB 0.768 19.806 19.000 0.062 0.000 1.102 6 A HN 0.481 nan 8.150 nan 0.000 0.513 7 V N 5.027 125.016 119.914 0.125 0.000 2.447 7 V HA 0.266 4.387 4.120 0.002 0.000 0.292 7 V C -0.300 175.866 176.094 0.119 0.000 1.021 7 V CA -0.149 62.198 62.300 0.078 0.000 0.850 7 V CB 1.280 33.115 31.823 0.019 0.000 1.005 7 V HN 0.786 nan 8.190 nan 0.000 0.426 8 I N 5.553 126.163 120.570 0.066 0.000 2.352 8 I HA 0.323 4.493 4.170 0.002 0.000 0.290 8 I C 1.146 177.298 176.117 0.058 0.000 1.036 8 I CA -0.277 61.064 61.300 0.067 0.000 1.336 8 I CB 1.251 39.249 38.000 -0.002 0.000 1.407 8 I HN 0.569 nan 8.210 nan 0.000 0.497 9 K N 4.286 124.717 120.400 0.052 0.000 2.141 9 K HA 0.224 4.545 4.320 0.002 0.000 0.202 9 K C 0.141 176.848 176.600 0.179 0.000 1.045 9 K CA 0.914 57.252 56.287 0.084 0.000 0.971 9 K CB 0.127 32.635 32.500 0.013 0.000 0.795 9 K HN 0.571 nan 8.250 nan 0.000 0.459 10 N N -0.347 118.497 118.700 0.240 0.000 2.324 10 N HA 0.421 5.162 4.740 0.002 0.000 0.285 10 N C -1.604 174.070 175.510 0.273 0.000 1.076 10 N CA -0.295 52.941 53.050 0.309 0.000 0.864 10 N CB 2.655 41.437 38.487 0.492 0.000 1.632 10 N HN -0.001 nan 8.380 nan 0.000 0.478 11 A N 0.800 123.770 122.820 0.249 0.000 2.520 11 A HA 0.497 4.818 4.320 0.002 0.000 0.298 11 A C -1.713 176.005 177.584 0.223 0.000 1.051 11 A CA -0.549 51.608 52.037 0.201 0.000 0.690 11 A CB 1.791 20.834 19.000 0.072 0.000 1.281 11 A HN 0.538 nan 8.150 nan 0.000 0.402 12 D N 1.741 122.290 120.400 0.249 0.000 2.378 12 D HA 0.567 5.208 4.640 0.002 0.000 0.265 12 D C -0.807 175.562 176.300 0.115 0.000 1.229 12 D CA 0.181 54.277 54.000 0.160 0.000 0.914 12 D CB 0.273 41.171 40.800 0.163 0.000 1.140 12 D HN 0.671 nan 8.370 nan 0.000 0.516 13 M N 1.922 121.554 119.600 0.054 0.000 2.484 13 M HA 0.225 4.706 4.480 0.002 0.000 0.292 13 M C -1.196 175.088 176.300 -0.027 0.000 1.123 13 M CA -0.467 54.832 55.300 -0.002 0.000 0.910 13 M CB 1.627 34.241 32.600 0.023 0.000 1.782 13 M HN 0.190 nan 8.290 nan 0.000 0.512 14 S N 2.298 117.962 115.700 -0.061 0.000 2.566 14 S HA 0.123 4.594 4.470 0.002 0.000 0.280 14 S C 0.640 175.215 174.600 -0.042 0.000 1.343 14 S CA -0.031 58.142 58.200 -0.044 0.000 1.036 14 S CB 0.798 63.970 63.200 -0.047 0.000 0.866 14 S HN 0.787 nan 8.310 nan 0.000 0.526 15 E N 1.419 121.603 120.200 -0.026 0.000 2.118 15 E HA -0.195 4.156 4.350 0.002 0.000 0.195 15 E C 1.843 178.425 176.600 -0.029 0.000 0.992 15 E CA 1.608 57.992 56.400 -0.027 0.000 0.804 15 E CB -0.376 29.315 29.700 -0.016 0.000 0.741 15 E HN 0.961 nan 8.360 nan 0.000 0.458 16 E N 0.313 120.503 120.200 -0.015 0.000 2.072 16 E HA -0.128 4.223 4.350 0.002 0.000 0.191 16 E C 2.116 178.715 176.600 -0.002 0.000 0.985 16 E CA 0.788 57.192 56.400 0.006 0.000 0.801 16 E CB -0.036 29.686 29.700 0.035 0.000 0.750 16 E HN 0.137 nan 8.360 nan 0.000 0.452 17 M N 0.239 119.794 119.600 -0.074 0.000 2.254 17 M HA -0.183 4.298 4.480 0.002 0.000 0.265 17 M C 2.027 178.294 176.300 -0.055 0.000 1.066 17 M CA 1.398 56.581 55.300 -0.194 0.000 1.123 17 M CB 0.116 32.460 32.600 -0.428 0.000 1.388 17 M HN 0.122 nan 8.290 nan 0.000 0.425 18 Q N -0.315 119.436 119.800 -0.081 0.000 2.084 18 Q HA -0.277 4.064 4.340 0.002 0.000 0.202 18 Q C 2.011 177.917 176.000 -0.158 0.000 0.978 18 Q CA 1.793 57.509 55.803 -0.144 0.000 0.844 18 Q CB -0.241 28.412 28.738 -0.141 0.000 0.898 18 Q HN 0.501 nan 8.270 nan 0.000 0.426 19 Q N 1.122 120.874 119.800 -0.080 0.000 2.084 19 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 19 Q C 1.328 177.326 176.000 -0.003 0.000 0.978 19 Q CA 1.617 57.387 55.803 -0.056 0.000 0.844 19 Q CB -0.076 28.649 28.738 -0.021 0.000 0.898 19 Q HN 0.283 nan 8.270 nan 0.000 0.426 20 D N -0.439 120.006 120.400 0.075 0.000 2.144 20 D HA -0.118 4.523 4.640 0.002 0.000 0.199 20 D C 1.583 178.055 176.300 0.286 0.000 0.984 20 D CA 1.336 55.452 54.000 0.193 0.000 0.834 20 D CB -0.175 40.785 40.800 0.268 0.000 0.955 20 D HN 0.409 nan 8.370 nan 0.000 0.465 21 A N 0.676 123.615 122.820 0.197 0.000 1.877 21 A HA -0.143 4.178 4.320 0.002 0.000 0.216 21 A C 2.567 180.069 177.584 -0.137 0.000 1.186 21 A CA 1.259 53.222 52.037 -0.123 0.000 0.620 21 A CB -0.774 17.975 19.000 -0.418 0.000 0.822 21 A HN 0.141 nan 8.150 nan 0.000 0.443 22 V N 0.647 120.388 119.914 -0.287 0.000 2.343 22 V HA -0.247 3.874 4.120 0.002 0.000 0.247 22 V C 2.195 178.310 176.094 0.035 0.000 1.051 22 V CA 2.317 64.512 62.300 -0.175 0.000 1.036 22 V CB -0.865 30.820 31.823 -0.231 0.000 0.654 22 V HN 0.490 nan 8.190 nan 0.000 0.451 23 D N -0.485 119.941 120.400 0.043 0.000 2.097 23 D HA -0.160 4.481 4.640 0.002 0.000 0.195 23 D C 2.189 178.572 176.300 0.139 0.000 0.989 23 D CA 1.723 55.774 54.000 0.084 0.000 0.827 23 D CB -0.500 40.348 40.800 0.080 0.000 0.966 23 D HN 0.447 nan 8.370 nan 0.000 0.456 24 C N 0.922 120.338 119.300 0.194 0.000 2.429 24 C HA -0.036 4.425 4.460 0.002 0.000 0.277 24 C C 2.896 178.040 174.990 0.258 0.000 1.262 24 C CA 0.840 60.028 59.018 0.282 0.000 1.733 24 C CB -1.010 26.915 27.740 0.308 0.000 2.010 24 C HN 0.374 nan 8.230 nan 0.000 0.483 25 A N 0.053 122.996 122.820 0.204 0.000 1.930 25 A HA -0.152 4.169 4.320 0.002 0.000 0.217 25 A C 2.171 179.818 177.584 0.105 0.000 1.175 25 A CA 2.393 54.535 52.037 0.175 0.000 0.627 25 A CB -1.023 18.146 19.000 0.282 0.000 0.815 25 A HN 0.575 nan 8.150 nan 0.000 0.443 26 T N 0.152 114.770 114.554 0.106 0.000 2.708 26 T HA -0.199 4.152 4.350 0.002 0.000 0.266 26 T C 2.063 176.763 174.700 0.000 0.000 1.037 26 T CA 1.753 63.885 62.100 0.054 0.000 1.146 26 T CB -0.295 68.606 68.868 0.055 0.000 0.865 26 T HN 0.612 nan 8.240 nan 0.000 0.435 27 Q N 0.511 120.313 119.800 0.005 0.000 2.096 27 Q HA -0.069 4.272 4.340 0.002 0.000 0.204 27 Q C 2.772 178.574 176.000 -0.330 0.000 0.982 27 Q CA 1.456 57.203 55.803 -0.093 0.000 0.850 27 Q CB -0.352 28.408 28.738 0.037 0.000 0.901 27 Q HN 0.569 nan 8.270 nan 0.000 0.422 28 A N 0.930 123.536 122.820 -0.356 0.000 1.877 28 A HA -0.170 4.151 4.320 0.002 0.000 0.216 28 A C 2.063 179.568 177.584 -0.132 0.000 1.186 28 A CA 1.202 52.996 52.037 -0.406 0.000 0.620 28 A CB -0.716 18.253 19.000 -0.052 0.000 0.822 28 A HN 0.298 nan 8.150 nan 0.000 0.443 29 L N -0.707 120.477 121.223 -0.064 0.000 2.201 29 L HA -0.173 4.168 4.340 0.002 0.000 0.212 29 L C 2.505 179.343 176.870 -0.054 0.000 1.105 29 L CA 1.269 56.094 54.840 -0.026 0.000 0.775 29 L CB -0.516 41.539 42.059 -0.006 0.000 0.913 29 L HN 0.484 nan 8.230 nan 0.000 0.440 30 E N 0.098 120.243 120.200 -0.093 0.000 2.106 30 E HA -0.257 4.094 4.350 0.002 0.000 0.192 30 E C 2.074 178.580 176.600 -0.157 0.000 0.984 30 E CA 1.094 57.431 56.400 -0.103 0.000 0.806 30 E CB 0.062 29.704 29.700 -0.097 0.000 0.750 30 E HN 0.357 nan 8.360 nan 0.000 0.458 31 K N -0.461 119.782 120.400 -0.261 0.000 2.137 31 K HA -0.012 4.309 4.320 0.002 0.000 0.202 31 K C -0.190 176.138 176.600 -0.453 0.000 1.052 31 K CA 0.665 56.687 56.287 -0.443 0.000 0.961 31 K CB 0.364 32.432 32.500 -0.720 0.000 0.741 31 K HN -0.066 nan 8.250 nan 0.000 0.452 32 Y N -0.543 119.690 120.300 -0.111 0.000 2.536 32 Y HA 0.276 4.825 4.550 -0.001 0.000 0.347 32 Y C 0.129 175.999 175.900 -0.050 0.000 1.000 32 Y CA -0.964 57.096 58.100 -0.067 0.000 1.051 32 Y CB 2.085 40.508 38.460 -0.063 0.000 1.259 32 Y HN -0.032 nan 8.280 nan 0.000 0.468 33 N N 0.478 119.272 118.700 0.157 0.000 2.273 33 N HA 0.274 5.015 4.740 0.002 0.000 0.192 33 N C -0.669 174.875 175.510 0.056 0.000 1.132 33 N CA 0.076 53.172 53.050 0.076 0.000 0.887 33 N CB 0.873 39.390 38.487 0.050 0.000 1.048 33 N HN 0.375 nan 8.380 nan 0.000 0.490 34 I N 1.294 121.899 120.570 0.058 0.000 2.365 34 I HA 0.075 4.246 4.170 0.002 0.000 0.291 34 I C 0.963 177.066 176.117 -0.023 0.000 1.004 34 I CA -0.219 61.089 61.300 0.013 0.000 1.311 34 I CB 1.627 39.630 38.000 0.005 0.000 1.401 34 I HN 0.080 nan 8.210 nan 0.000 0.491 35 E N 4.694 124.880 120.200 -0.022 0.000 2.085 35 E HA -0.263 4.088 4.350 0.002 0.000 0.194 35 E C 1.811 178.369 176.600 -0.070 0.000 0.994 35 E CA 1.582 57.959 56.400 -0.037 0.000 0.801 35 E CB 0.008 29.692 29.700 -0.026 0.000 0.743 35 E HN 0.606 nan 8.360 nan 0.000 0.453 36 K N 0.671 121.026 120.400 -0.075 0.000 2.148 36 K HA -0.155 4.166 4.320 0.002 0.000 0.204 36 K C 1.201 177.715 176.600 -0.144 0.000 1.050 36 K CA 1.654 57.886 56.287 -0.092 0.000 0.942 36 K CB 0.071 32.528 32.500 -0.072 0.000 0.724 36 K HN -0.031 nan 8.250 nan 0.000 0.446 37 D N 1.418 121.689 120.400 -0.215 0.000 2.149 37 D HA -0.042 4.599 4.640 0.002 0.000 0.201 37 D C 2.052 178.042 176.300 -0.517 0.000 0.972 37 D CA 0.961 54.674 54.000 -0.477 0.000 0.835 37 D CB -0.129 40.285 40.800 -0.644 0.000 0.966 37 D HN 0.270 nan 8.370 nan 0.000 0.476 38 I N 1.421 121.846 120.570 -0.242 0.000 2.179 38 I HA -0.265 3.906 4.170 0.002 0.000 0.242 38 I C 2.525 178.632 176.117 -0.017 0.000 1.088 38 I CA 1.187 62.449 61.300 -0.062 0.000 1.357 38 I CB -0.266 37.727 38.000 -0.012 0.000 1.051 38 I HN -0.082 nan 8.210 nan 0.000 0.409 39 A N 0.708 123.494 122.820 -0.057 0.000 1.902 39 A HA -0.180 4.141 4.320 0.002 0.000 0.217 39 A C 2.535 180.106 177.584 -0.021 0.000 1.181 39 A CA 1.965 53.979 52.037 -0.039 0.000 0.623 39 A CB -0.902 18.061 19.000 -0.063 0.000 0.818 39 A HN 0.446 nan 8.150 nan 0.000 0.443 40 A N -1.660 121.127 122.820 -0.055 0.000 1.933 40 A HA -0.101 4.220 4.320 0.002 0.000 0.218 40 A C 2.131 179.723 177.584 0.013 0.000 1.175 40 A CA 1.600 53.613 52.037 -0.041 0.000 0.628 40 A CB -0.794 18.154 19.000 -0.085 0.000 0.814 40 A HN 0.736 nan 8.150 nan 0.000 0.444 41 Y N 0.506 120.759 120.300 -0.079 0.000 2.145 41 Y HA -0.205 4.349 4.550 0.007 0.000 0.286 41 Y C 2.016 177.939 175.900 0.039 0.000 1.145 41 Y CA 2.022 60.142 58.100 0.035 0.000 1.148 41 Y CB -0.213 38.341 38.460 0.156 0.000 0.981 41 Y HN 0.272 nan 8.280 nan 0.000 0.507 42 I N 0.331 121.029 120.570 0.213 0.000 2.179 42 I HA -0.298 3.873 4.170 0.002 0.000 0.242 42 I C 2.615 178.712 176.117 -0.032 0.000 1.088 42 I CA 1.482 62.835 61.300 0.090 0.000 1.357 42 I CB -0.538 37.483 38.000 0.036 0.000 1.051 42 I HN 0.146 nan 8.210 nan 0.000 0.409 43 K N 2.005 122.392 120.400 -0.022 0.000 2.032 43 K HA -0.219 4.102 4.320 0.002 0.000 0.209 43 K C 2.015 178.621 176.600 0.010 0.000 1.048 43 K CA 1.822 58.108 56.287 -0.001 0.000 0.927 43 K CB -0.144 32.360 32.500 0.008 0.000 0.712 43 K HN 0.270 nan 8.250 nan 0.000 0.441 44 K N 0.412 120.791 120.400 -0.035 0.000 2.057 44 K HA -0.112 4.209 4.320 0.002 0.000 0.207 44 K C 2.106 178.654 176.600 -0.085 0.000 1.049 44 K CA 1.334 57.587 56.287 -0.057 0.000 0.931 44 K CB -0.013 32.434 32.500 -0.089 0.000 0.714 44 K HN 0.159 nan 8.250 nan 0.000 0.440 45 E N 0.216 120.327 120.200 -0.148 0.000 2.077 45 E HA -0.146 4.205 4.350 0.002 0.000 0.193 45 E C 1.933 178.516 176.600 -0.028 0.000 0.989 45 E CA 1.142 57.464 56.400 -0.130 0.000 0.800 45 E CB -0.170 29.433 29.700 -0.161 0.000 0.746 45 E HN 0.222 nan 8.360 nan 0.000 0.452 46 F N 1.835 121.626 119.950 -0.264 0.000 2.234 46 F HA -0.112 4.416 4.527 0.002 0.000 0.299 46 F C 2.000 177.689 175.800 -0.185 0.000 1.087 46 F CA 0.930 58.670 58.000 -0.433 0.000 1.340 46 F CB -0.242 38.090 39.000 -1.112 0.000 1.031 46 F HN -0.061 nan 8.300 nan 0.000 0.500 47 D N 0.077 120.567 120.400 0.151 0.000 2.123 47 D HA -0.167 4.474 4.640 0.002 0.000 0.196 47 D C 2.187 178.539 176.300 0.087 0.000 0.992 47 D CA 1.273 55.417 54.000 0.240 0.000 0.833 47 D CB -0.186 40.700 40.800 0.144 0.000 0.954 47 D HN 0.237 nan 8.370 nan 0.000 0.455 48 K N 0.251 120.642 120.400 -0.016 0.000 2.025 48 K HA -0.042 4.279 4.320 0.002 0.000 0.207 48 K C 2.093 178.603 176.600 -0.150 0.000 1.049 48 K CA 0.924 57.166 56.287 -0.075 0.000 0.933 48 K CB 0.126 32.566 32.500 -0.101 0.000 0.714 48 K HN 0.041 nan 8.250 nan 0.000 0.438 49 K N -0.771 119.465 120.400 -0.273 0.000 2.137 49 K HA -0.036 4.285 4.320 0.002 0.000 0.202 49 K C 0.783 176.966 176.600 -0.696 0.000 1.052 49 K CA 1.009 56.959 56.287 -0.562 0.000 0.961 49 K CB 0.283 32.301 32.500 -0.805 0.000 0.741 49 K HN 0.156 nan 8.250 nan 0.000 0.452 50 Y N 0.629 120.840 120.300 -0.148 0.000 2.719 50 Y HA 0.234 4.785 4.550 0.001 0.000 0.251 50 Y C -0.934 175.154 175.900 0.313 0.000 1.159 50 Y CA -0.846 57.290 58.100 0.060 0.000 1.166 50 Y CB 0.173 38.621 38.460 -0.020 0.000 1.219 50 Y HN 0.051 nan 8.280 nan 0.000 0.551 51 N N -0.113 118.753 118.700 0.277 0.000 4.468 51 N HA -0.150 4.591 4.740 0.002 0.000 0.338 51 N C -3.087 172.570 175.510 0.245 0.000 1.968 51 N CA -0.456 52.713 53.050 0.199 0.000 2.947 51 N CB -0.192 38.367 38.487 0.119 0.000 0.363 51 N HN -0.049 nan 8.380 nan 0.000 0.790 52 P HA 0.113 nan 4.420 nan 0.000 0.270 52 P C -0.812 176.404 177.300 -0.140 0.000 1.223 52 P CA 0.199 63.319 63.100 0.034 0.000 0.785 52 P CB 0.647 32.347 31.700 0.000 0.000 0.923 53 T N 1.739 116.121 114.554 -0.287 0.000 2.847 53 T HA 0.342 4.693 4.350 0.002 0.000 0.291 53 T C -0.911 173.457 174.700 -0.553 0.000 0.998 53 T CA -0.234 61.698 62.100 -0.279 0.000 0.967 53 T CB 0.163 68.898 68.868 -0.222 0.000 0.954 53 T HN 0.253 nan 8.240 nan 0.000 0.441 54 W N 2.261 123.338 121.300 -0.371 0.000 2.415 54 W HA 0.543 5.205 4.660 0.003 0.000 0.355 54 W C 0.610 176.630 176.519 -0.832 0.000 1.161 54 W CA -0.591 56.485 57.345 -0.449 0.000 1.315 54 W CB 0.744 30.140 29.460 -0.106 0.000 1.261 54 W HN 0.531 nan 8.180 nan 0.000 0.636 55 H N 0.853 119.852 119.070 -0.117 0.000 2.806 55 H HA 0.470 5.027 4.556 0.001 0.000 0.367 55 H C -1.091 174.182 175.328 -0.091 0.000 1.136 55 H CA -0.967 54.943 56.048 -0.231 0.000 1.178 55 H CB 1.846 31.250 29.762 -0.595 0.000 1.718 55 H HN 0.429 nan 8.280 nan 0.000 0.540 56 C N 4.998 124.349 119.300 0.085 0.000 2.535 56 C HA 0.567 5.028 4.460 0.002 0.000 0.319 56 C C -1.211 173.786 174.990 0.012 0.000 1.171 56 C CA -0.483 58.573 59.018 0.064 0.000 1.394 56 C CB -0.069 27.674 27.740 0.005 0.000 1.990 56 C HN 0.623 nan 8.230 nan 0.000 0.466 57 I N 6.164 126.719 120.570 -0.025 0.000 2.474 57 I HA 0.605 4.776 4.170 0.002 0.000 0.294 57 I C -0.315 175.680 176.117 -0.204 0.000 1.005 57 I CA -0.647 60.514 61.300 -0.231 0.000 1.113 57 I CB 1.503 39.179 38.000 -0.540 0.000 1.289 57 I HN 0.359 nan 8.210 nan 0.000 0.436 58 V N 4.365 124.161 119.914 -0.197 0.000 2.577 58 V HA 0.970 5.091 4.120 0.002 0.000 0.303 58 V C 0.233 176.333 176.094 0.008 0.000 1.042 58 V CA -0.259 62.008 62.300 -0.055 0.000 0.872 58 V CB 1.792 33.578 31.823 -0.062 0.000 0.998 58 V HN 1.070 nan 8.190 nan 0.000 0.423 59 G N 3.732 112.659 108.800 0.212 0.000 2.441 59 G HA2 0.405 4.366 3.960 0.002 0.000 0.294 59 G HA3 0.405 4.366 3.960 0.002 0.000 0.294 59 G C -0.695 174.337 174.900 0.220 0.000 1.393 59 G CA -0.815 44.433 45.100 0.246 0.000 0.796 59 G HN 0.460 nan 8.290 nan 0.000 0.494 60 R N -0.341 120.262 120.500 0.171 0.000 2.466 60 R HA 0.336 4.677 4.340 0.002 0.000 0.279 60 R C 0.459 176.827 176.300 0.113 0.000 0.976 60 R CA 0.243 56.414 56.100 0.118 0.000 1.081 60 R CB 0.007 30.363 30.300 0.094 0.000 1.215 60 R HN 0.567 nan 8.270 nan 0.000 0.546 61 N N -1.016 117.738 118.700 0.089 0.000 2.032 61 N HA -0.056 4.685 4.740 0.002 0.000 0.240 61 N C -0.618 174.893 175.510 0.002 0.000 1.470 61 N CA -0.326 52.751 53.050 0.046 0.000 1.093 61 N CB 0.078 38.608 38.487 0.073 0.000 1.157 61 N HN 0.042 nan 8.380 nan 0.000 0.691 62 F N 1.294 121.282 119.950 0.064 0.000 2.586 62 F HA 0.569 5.095 4.527 -0.001 0.000 0.344 62 F C 0.948 176.766 175.800 0.029 0.000 1.188 62 F CA -0.200 57.822 58.000 0.035 0.000 1.359 62 F CB 0.227 39.235 39.000 0.013 0.000 1.129 62 F HN -0.158 nan 8.300 nan 0.000 0.609 63 G N 0.250 109.175 108.800 0.209 0.000 2.511 63 G HA2 0.618 4.579 3.960 0.002 0.000 0.318 63 G HA3 0.618 4.579 3.960 0.002 0.000 0.318 63 G C -1.623 173.396 174.900 0.197 0.000 1.210 63 G CA -0.477 44.674 45.100 0.086 0.000 0.969 63 G HN 1.160 nan 8.290 nan 0.000 0.484 64 S N -1.119 114.637 115.700 0.093 0.000 2.579 64 S HA 0.693 5.164 4.470 0.002 0.000 0.272 64 S C -1.831 172.836 174.600 0.111 0.000 1.141 64 S CA -0.846 57.417 58.200 0.104 0.000 0.843 64 S CB 2.077 65.333 63.200 0.094 0.000 1.122 64 S HN 0.961 nan 8.310 nan 0.000 0.468 65 Y N 1.264 121.534 120.300 -0.051 0.000 2.301 65 Y HA 0.555 5.105 4.550 0.001 0.000 0.325 65 Y C -0.867 174.969 175.900 -0.106 0.000 1.103 65 Y CA -0.562 57.492 58.100 -0.076 0.000 1.182 65 Y CB 1.382 39.809 38.460 -0.055 0.000 1.139 65 Y HN 1.027 nan 8.280 nan 0.000 0.443 66 V N 1.382 121.032 119.914 -0.440 0.000 3.040 66 V HA 0.753 4.874 4.120 0.002 0.000 0.312 66 V C -0.755 175.064 176.094 -0.460 0.000 1.115 66 V CA -0.750 61.302 62.300 -0.414 0.000 0.998 66 V CB 2.069 33.432 31.823 -0.767 0.000 1.042 66 V HN 0.602 nan 8.190 nan 0.000 0.433 67 T N 4.265 118.664 114.554 -0.258 0.000 2.801 67 T HA 0.505 4.856 4.350 0.002 0.000 0.306 67 T C -0.391 174.267 174.700 -0.071 0.000 1.020 67 T CA -0.166 61.802 62.100 -0.220 0.000 0.948 67 T CB -0.512 68.283 68.868 -0.122 0.000 0.962 67 T HN 1.056 nan 8.240 nan 0.000 0.465 68 H N 1.489 120.494 119.070 -0.108 0.000 2.533 68 H HA 0.498 5.055 4.556 0.002 0.000 0.343 68 H C -0.369 175.002 175.328 0.072 0.000 1.160 68 H CA -0.856 55.250 56.048 0.098 0.000 1.218 68 H CB 1.384 31.227 29.762 0.136 0.000 1.566 68 H HN 0.480 nan 8.280 nan 0.000 0.522 69 E N 1.986 122.347 120.200 0.269 0.000 2.384 69 E HA 0.033 4.383 4.350 0.002 0.000 0.266 69 E C -0.133 176.681 176.600 0.357 0.000 1.012 69 E CA -0.423 56.085 56.400 0.180 0.000 0.901 69 E CB 0.659 30.394 29.700 0.058 0.000 0.967 69 E HN 0.736 nan 8.360 nan 0.000 0.435 70 T N 3.222 117.910 114.554 0.223 0.000 2.891 70 T HA -0.031 4.320 4.350 0.002 0.000 0.296 70 T C 0.524 175.401 174.700 0.296 0.000 1.025 70 T CA -0.322 61.920 62.100 0.237 0.000 1.149 70 T CB 0.462 69.405 68.868 0.124 0.000 1.007 70 T HN 0.736 nan 8.240 nan 0.000 0.528 71 R N 0.502 121.123 120.500 0.202 0.000 3.951 71 R HA -0.165 4.176 4.340 0.002 0.000 0.352 71 R C -0.654 175.518 176.300 -0.214 0.000 1.178 71 R CA 1.353 57.452 56.100 -0.001 0.000 0.949 71 R CB -2.758 27.491 30.300 -0.086 0.000 1.452 71 R HN 0.990 nan 8.270 nan 0.000 0.540 72 H N -1.331 117.883 119.070 0.239 0.000 2.535 72 H HA 0.454 5.011 4.556 0.001 0.000 0.232 72 H C -1.074 174.489 175.328 0.391 0.000 1.405 72 H CA -0.215 55.993 56.048 0.267 0.000 1.224 72 H CB 0.376 30.122 29.762 -0.026 0.000 1.763 72 H HN 0.167 nan 8.280 nan 0.000 0.529 73 F N 1.382 121.440 119.950 0.179 0.000 2.604 73 F HA 0.573 5.102 4.527 0.003 0.000 0.316 73 F C -2.144 173.708 175.800 0.086 0.000 1.136 73 F CA -1.008 57.028 58.000 0.060 0.000 0.989 73 F CB 1.343 39.975 39.000 -0.613 0.000 1.258 73 F HN 0.146 nan 8.300 nan 0.000 0.451 74 I N 6.210 126.448 120.570 -0.553 0.000 2.752 74 I HA 0.424 4.595 4.170 0.002 0.000 0.295 74 I C -2.364 173.526 176.117 -0.378 0.000 1.219 74 I CA -0.801 60.259 61.300 -0.400 0.000 1.030 74 I CB 2.085 40.034 38.000 -0.085 0.000 1.259 74 I HN 0.692 nan 8.210 nan 0.000 0.423 75 Y N 8.759 128.865 120.300 -0.323 0.000 2.329 75 Y HA 0.687 5.238 4.550 0.003 0.000 0.328 75 Y C -1.707 174.255 175.900 0.104 0.000 0.992 75 Y CA -1.339 56.677 58.100 -0.140 0.000 1.151 75 Y CB 1.186 39.562 38.460 -0.140 0.000 1.150 75 Y HN 0.444 nan 8.280 nan 0.000 0.450 76 F N 3.383 123.052 119.950 -0.469 0.000 2.686 76 F HA 0.726 5.253 4.527 0.001 0.000 0.311 76 F C -2.428 173.128 175.800 -0.407 0.000 1.128 76 F CA -1.972 55.811 58.000 -0.362 0.000 0.946 76 F CB 1.165 40.063 39.000 -0.170 0.000 1.336 76 F HN 0.287 nan 8.300 nan 0.000 0.457 77 Y N 1.444 121.639 120.300 -0.175 0.000 2.409 77 Y HA 0.716 5.264 4.550 -0.003 0.000 0.339 77 Y C -0.617 175.279 175.900 -0.006 0.000 1.033 77 Y CA -0.959 57.020 58.100 -0.200 0.000 1.094 77 Y CB 2.154 40.514 38.460 -0.166 0.000 1.210 77 Y HN 0.536 nan 8.280 nan 0.000 0.456 78 L N 3.350 124.624 121.223 0.086 0.000 2.342 78 L HA 0.509 4.850 4.340 0.002 0.000 0.276 78 L C 0.683 177.608 176.870 0.091 0.000 0.997 78 L CA -0.338 54.574 54.840 0.120 0.000 0.838 78 L CB 1.013 43.136 42.059 0.106 0.000 1.224 78 L HN 1.010 nan 8.230 nan 0.000 0.416 79 G N 2.737 111.589 108.800 0.087 0.000 2.622 79 G HA2 -0.319 3.642 3.960 0.002 0.000 0.307 79 G HA3 -0.319 3.642 3.960 0.002 0.000 0.307 79 G C 0.540 175.500 174.900 0.101 0.000 1.226 79 G CA 0.103 45.241 45.100 0.063 0.000 0.997 79 G HN 0.577 nan 8.290 nan 0.000 0.551 80 Q N -0.066 119.791 119.800 0.096 0.000 2.360 80 Q HA 0.293 4.634 4.340 0.002 0.000 0.202 80 Q C 0.904 177.029 176.000 0.209 0.000 0.915 80 Q CA 0.319 56.208 55.803 0.144 0.000 0.943 80 Q CB 0.798 29.579 28.738 0.073 0.000 1.064 80 Q HN 0.407 nan 8.270 nan 0.000 0.511 81 V N 1.679 121.661 119.914 0.114 0.000 2.432 81 V HA 0.384 4.505 4.120 0.002 0.000 0.271 81 V C 0.173 176.115 176.094 -0.253 0.000 1.046 81 V CA -0.600 61.689 62.300 -0.018 0.000 0.945 81 V CB 1.020 32.820 31.823 -0.039 0.000 0.992 81 V HN 0.121 nan 8.190 nan 0.000 0.471 82 A N 6.596 129.144 122.820 -0.453 0.000 2.301 82 A HA 0.871 5.192 4.320 0.002 0.000 0.312 82 A C -0.644 176.714 177.584 -0.378 0.000 1.182 82 A CA -0.405 51.078 52.037 -0.923 0.000 0.826 82 A CB 0.403 18.720 19.000 -1.139 0.000 1.134 82 A HN 0.761 nan 8.150 nan 0.000 0.501 83 I N 2.064 122.287 120.570 -0.579 0.000 2.499 83 I HA 0.359 4.530 4.170 0.002 0.000 0.288 83 I C -0.946 175.076 176.117 -0.160 0.000 1.048 83 I CA -0.431 60.613 61.300 -0.427 0.000 1.062 83 I CB 2.042 39.468 38.000 -0.956 0.000 1.238 83 I HN 0.585 nan 8.210 nan 0.000 0.426 84 L N 7.935 129.259 121.223 0.169 0.000 2.341 84 L HA 0.796 5.137 4.340 0.002 0.000 0.278 84 L C -1.741 175.252 176.870 0.205 0.000 1.005 84 L CA -0.533 54.451 54.840 0.241 0.000 0.818 84 L CB 1.590 43.867 42.059 0.363 0.000 1.259 84 L HN 0.573 nan 8.230 nan 0.000 0.418 85 L N 6.779 128.126 121.223 0.206 0.000 2.476 85 L HA 0.816 5.157 4.340 0.002 0.000 0.269 85 L C -1.560 175.622 176.870 0.519 0.000 0.965 85 L CA -0.261 54.735 54.840 0.259 0.000 0.845 85 L CB 1.552 43.598 42.059 -0.021 0.000 1.259 85 L HN 0.639 nan 8.230 nan 0.000 0.403 86 F N 1.968 122.202 119.950 0.473 0.000 2.713 86 F HA 0.697 5.224 4.527 0.000 0.000 0.311 86 F C -1.495 174.456 175.800 0.252 0.000 1.141 86 F CA -1.098 57.176 58.000 0.457 0.000 0.939 86 F CB 1.301 40.564 39.000 0.437 0.000 1.325 86 F HN 0.316 nan 8.300 nan 0.000 0.453 87 K N 1.290 121.619 120.400 -0.118 0.000 2.123 87 K HA 0.536 4.857 4.320 0.002 0.000 0.259 87 K C -0.480 176.215 176.600 0.158 0.000 0.960 87 K CA -1.058 55.024 56.287 -0.342 0.000 0.872 87 K CB 1.968 34.032 32.500 -0.727 0.000 1.079 87 K HN 0.761 nan 8.250 nan 0.000 0.440 88 S N 0.769 116.551 115.700 0.137 0.000 2.565 88 S HA 0.325 4.796 4.470 0.002 0.000 0.276 88 S C 0.218 174.879 174.600 0.101 0.000 1.326 88 S CA -0.544 57.797 58.200 0.234 0.000 1.045 88 S CB 0.542 63.837 63.200 0.159 0.000 0.918 88 S HN 0.682 nan 8.310 nan 0.000 0.505 89 G N 0.000 108.851 108.800 0.084 0.000 5.446 89 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 89 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 89 G CA 0.000 45.105 45.100 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925