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 3dvt_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.631 176.600 0.052 0.000 0.988 5 K CA 0.000 56.306 56.287 0.032 0.000 0.838 5 K CB 0.000 32.521 32.500 0.035 0.000 1.064 6 A N 1.327 124.183 122.820 0.059 0.000 2.546 6 A HA 0.506 4.839 4.320 0.022 0.000 0.243 6 A C 0.327 177.961 177.584 0.084 0.000 1.063 6 A CA 0.651 52.749 52.037 0.103 0.000 0.757 6 A CB -0.011 19.014 19.000 0.041 0.000 0.991 6 A HN 0.950 nan 8.150 nan 0.000 0.503 7 V N 5.303 125.303 119.914 0.143 0.000 2.313 7 V HA 0.212 4.345 4.120 0.022 0.000 0.278 7 V C 0.081 176.263 176.094 0.148 0.000 1.017 7 V CA -0.162 62.200 62.300 0.102 0.000 0.823 7 V CB 0.948 32.806 31.823 0.058 0.000 1.010 7 V HN 0.704 nan 8.190 nan 0.000 0.443 8 I N 5.027 125.652 120.570 0.092 0.000 2.347 8 I HA 0.225 4.408 4.170 0.022 0.000 0.294 8 I C 1.550 177.736 176.117 0.115 0.000 1.090 8 I CA 0.065 61.430 61.300 0.109 0.000 1.314 8 I CB 0.814 38.835 38.000 0.034 0.000 1.423 8 I HN 0.779 nan 8.210 nan 0.000 0.503 9 K N 4.892 125.370 120.400 0.130 0.000 2.167 9 K HA 0.027 4.360 4.320 0.022 0.000 0.203 9 K C 0.688 177.430 176.600 0.237 0.000 1.052 9 K CA 1.139 57.519 56.287 0.154 0.000 0.956 9 K CB -0.113 32.458 32.500 0.118 0.000 0.735 9 K HN 0.713 nan 8.250 nan 0.000 0.451 10 N N -2.113 116.768 118.700 0.302 0.000 2.521 10 N HA 0.554 5.307 4.740 0.022 0.000 0.269 10 N C -1.878 173.855 175.510 0.372 0.000 1.079 10 N CA 0.268 53.517 53.050 0.333 0.000 0.980 10 N CB 1.985 40.727 38.487 0.425 0.000 1.667 10 N HN 0.465 nan 8.380 nan 0.000 0.498 11 A N 1.790 124.773 122.820 0.271 0.000 2.556 11 A HA 0.653 4.986 4.320 0.022 0.000 0.294 11 A C -1.701 176.005 177.584 0.203 0.000 1.091 11 A CA -0.459 51.744 52.037 0.277 0.000 0.704 11 A CB 1.726 20.820 19.000 0.155 0.000 1.300 11 A HN 0.597 nan 8.150 nan 0.000 0.406 12 D N 0.817 121.345 120.400 0.215 0.000 2.714 12 D HA 0.493 5.146 4.640 0.022 0.000 0.264 12 D C -0.635 175.749 176.300 0.140 0.000 1.231 12 D CA 0.077 54.166 54.000 0.148 0.000 0.802 12 D CB -0.093 40.797 40.800 0.150 0.000 1.319 12 D HN 0.707 nan 8.370 nan 0.000 0.528 13 M N -0.861 118.792 119.600 0.088 0.000 2.773 13 M HA 0.516 5.009 4.480 0.022 0.000 0.270 13 M C -0.512 175.789 176.300 0.002 0.000 1.238 13 M CA -1.039 54.279 55.300 0.030 0.000 0.832 13 M CB 1.427 34.059 32.600 0.054 0.000 1.672 13 M HN -0.048 nan 8.290 nan 0.000 0.480 14 S N -0.385 115.295 115.700 -0.034 0.000 2.573 14 S HA 0.052 4.535 4.470 0.022 0.000 0.277 14 S C 0.761 175.354 174.600 -0.012 0.000 1.346 14 S CA 0.472 58.660 58.200 -0.020 0.000 1.034 14 S CB 1.003 64.187 63.200 -0.027 0.000 0.879 14 S HN 0.985 nan 8.310 nan 0.000 0.528 15 E N 0.972 121.171 120.200 -0.001 0.000 2.097 15 E HA -0.289 4.074 4.350 0.022 0.000 0.196 15 E C 1.851 178.452 176.600 0.003 0.000 1.000 15 E CA 1.681 58.080 56.400 -0.001 0.000 0.804 15 E CB -0.212 29.489 29.700 0.003 0.000 0.740 15 E HN 0.909 nan 8.360 nan 0.000 0.454 16 E N -0.122 120.086 120.200 0.015 0.000 2.150 16 E HA -0.191 4.172 4.350 0.022 0.000 0.193 16 E C 2.103 178.735 176.600 0.052 0.000 0.985 16 E CA 0.989 57.413 56.400 0.039 0.000 0.814 16 E CB -0.058 29.679 29.700 0.062 0.000 0.752 16 E HN 0.361 nan 8.360 nan 0.000 0.466 17 M N 0.159 119.755 119.600 -0.007 0.000 2.236 17 M HA -0.143 4.350 4.480 0.022 0.000 0.266 17 M C 2.008 178.343 176.300 0.057 0.000 1.070 17 M CA 1.275 56.530 55.300 -0.075 0.000 1.137 17 M CB 0.218 32.658 32.600 -0.266 0.000 1.378 17 M HN 0.050 nan 8.290 nan 0.000 0.426 18 Q N -0.373 119.429 119.800 0.003 0.000 2.079 18 Q HA -0.237 4.116 4.340 0.022 0.000 0.200 18 Q C 2.079 178.027 176.000 -0.087 0.000 0.974 18 Q CA 1.397 57.167 55.803 -0.055 0.000 0.840 18 Q CB -0.207 28.488 28.738 -0.071 0.000 0.898 18 Q HN 0.450 nan 8.270 nan 0.000 0.430 19 Q N 1.288 121.068 119.800 -0.034 0.000 2.050 19 Q HA -0.179 4.174 4.340 0.022 0.000 0.202 19 Q C 1.486 177.502 176.000 0.027 0.000 0.980 19 Q CA 1.655 57.442 55.803 -0.027 0.000 0.840 19 Q CB -0.273 28.462 28.738 -0.004 0.000 0.898 19 Q HN 0.300 nan 8.270 nan 0.000 0.424 20 D N -0.509 119.955 120.400 0.106 0.000 2.123 20 D HA -0.180 4.473 4.640 0.022 0.000 0.196 20 D C 1.560 178.038 176.300 0.298 0.000 0.992 20 D CA 1.500 55.619 54.000 0.199 0.000 0.833 20 D CB -0.140 40.811 40.800 0.253 0.000 0.954 20 D HN 0.386 nan 8.370 nan 0.000 0.455 21 A N 0.663 123.645 122.820 0.269 0.000 1.877 21 A HA -0.143 4.190 4.320 0.022 0.000 0.216 21 A C 2.603 180.176 177.584 -0.018 0.000 1.186 21 A CA 1.338 53.393 52.037 0.029 0.000 0.620 21 A CB -0.801 18.078 19.000 -0.202 0.000 0.822 21 A HN 0.146 nan 8.150 nan 0.000 0.443 22 V N 0.591 120.360 119.914 -0.242 0.000 2.343 22 V HA -0.241 3.893 4.120 0.022 0.000 0.247 22 V C 2.224 178.328 176.094 0.016 0.000 1.051 22 V CA 2.320 64.469 62.300 -0.252 0.000 1.036 22 V CB -0.856 30.738 31.823 -0.382 0.000 0.654 22 V HN 0.488 nan 8.190 nan 0.000 0.451 23 D N -0.713 119.709 120.400 0.035 0.000 2.097 23 D HA -0.189 4.465 4.640 0.022 0.000 0.195 23 D C 2.192 178.573 176.300 0.136 0.000 0.989 23 D CA 1.750 55.797 54.000 0.078 0.000 0.827 23 D CB -0.616 40.227 40.800 0.071 0.000 0.966 23 D HN 0.518 nan 8.370 nan 0.000 0.456 24 C N 1.049 120.463 119.300 0.191 0.000 2.432 24 C HA -0.032 4.441 4.460 0.022 0.000 0.277 24 C C 2.871 178.021 174.990 0.267 0.000 1.249 24 C CA 1.542 60.718 59.018 0.263 0.000 1.725 24 C CB -1.101 26.826 27.740 0.313 0.000 2.028 24 C HN 0.332 nan 8.230 nan 0.000 0.477 25 A N -0.451 122.500 122.820 0.219 0.000 1.972 25 A HA -0.112 4.221 4.320 0.022 0.000 0.219 25 A C 2.272 179.938 177.584 0.137 0.000 1.169 25 A CA 2.511 54.662 52.037 0.191 0.000 0.635 25 A CB -1.139 18.040 19.000 0.297 0.000 0.810 25 A HN 0.669 nan 8.150 nan 0.000 0.446 26 T N -0.178 114.456 114.554 0.134 0.000 2.737 26 T HA -0.153 4.210 4.350 0.022 0.000 0.265 26 T C 2.050 176.771 174.700 0.036 0.000 1.038 26 T CA 1.569 63.717 62.100 0.080 0.000 1.144 26 T CB -0.257 68.653 68.868 0.070 0.000 0.866 26 T HN 0.605 nan 8.240 nan 0.000 0.434 27 Q N 0.543 120.378 119.800 0.058 0.000 2.112 27 Q HA -0.109 4.244 4.340 0.022 0.000 0.206 27 Q C 2.654 178.555 176.000 -0.165 0.000 0.987 27 Q CA 1.558 57.364 55.803 0.006 0.000 0.858 27 Q CB -0.302 28.518 28.738 0.136 0.000 0.905 27 Q HN 0.565 nan 8.270 nan 0.000 0.420 28 A N 0.482 123.207 122.820 -0.158 0.000 1.897 28 A HA -0.102 4.231 4.320 0.022 0.000 0.215 28 A C 1.980 179.496 177.584 -0.114 0.000 1.181 28 A CA 0.855 52.708 52.037 -0.305 0.000 0.620 28 A CB -0.488 18.481 19.000 -0.051 0.000 0.821 28 A HN 0.291 nan 8.150 nan 0.000 0.443 29 L N -0.712 120.484 121.223 -0.044 0.000 2.275 29 L HA -0.133 4.220 4.340 0.022 0.000 0.215 29 L C 2.550 179.393 176.870 -0.045 0.000 1.119 29 L CA 1.496 56.324 54.840 -0.019 0.000 0.790 29 L CB -0.291 41.769 42.059 0.002 0.000 0.919 29 L HN 0.635 nan 8.230 nan 0.000 0.443 30 E N 0.544 120.698 120.200 -0.077 0.000 2.112 30 E HA -0.224 4.139 4.350 0.022 0.000 0.190 30 E C 2.175 178.682 176.600 -0.155 0.000 0.979 30 E CA 0.803 57.149 56.400 -0.090 0.000 0.814 30 E CB 0.259 29.914 29.700 -0.076 0.000 0.762 30 E HN 0.310 nan 8.360 nan 0.000 0.460 31 K N -0.940 119.302 120.400 -0.264 0.000 2.067 31 K HA -0.025 4.309 4.320 0.022 0.000 0.203 31 K C -0.168 176.127 176.600 -0.509 0.000 1.048 31 K CA 0.693 56.697 56.287 -0.472 0.000 0.954 31 K CB 0.212 32.251 32.500 -0.768 0.000 0.737 31 K HN -0.004 nan 8.250 nan 0.000 0.444 32 Y N -0.292 119.919 120.300 -0.148 0.000 2.549 32 Y HA 0.275 4.845 4.550 0.033 0.000 0.339 32 Y C 0.785 176.644 175.900 -0.068 0.000 1.053 32 Y CA -1.047 56.995 58.100 -0.097 0.000 1.105 32 Y CB 1.482 39.883 38.460 -0.098 0.000 1.258 32 Y HN -0.058 nan 8.280 nan 0.000 0.478 33 N N 0.499 119.282 118.700 0.139 0.000 2.407 33 N HA 0.182 4.936 4.740 0.022 0.000 0.182 33 N C -0.344 175.195 175.510 0.048 0.000 1.079 33 N CA 0.511 53.600 53.050 0.065 0.000 0.882 33 N CB 0.822 39.335 38.487 0.043 0.000 1.106 33 N HN 0.489 nan 8.380 nan 0.000 0.461 34 I N 1.642 122.242 120.570 0.051 0.000 2.342 34 I HA 0.074 4.257 4.170 0.022 0.000 0.291 34 I C 1.204 177.301 176.117 -0.033 0.000 1.010 34 I CA -0.262 61.040 61.300 0.003 0.000 1.308 34 I CB 1.637 39.633 38.000 -0.006 0.000 1.400 34 I HN -0.135 nan 8.210 nan 0.000 0.488 35 E N 4.111 124.289 120.200 -0.036 0.000 2.085 35 E HA -0.220 4.143 4.350 0.022 0.000 0.194 35 E C 1.918 178.463 176.600 -0.091 0.000 0.994 35 E CA 1.171 57.536 56.400 -0.058 0.000 0.801 35 E CB 0.028 29.696 29.700 -0.053 0.000 0.743 35 E HN 0.396 nan 8.360 nan 0.000 0.453 36 K N 0.769 121.114 120.400 -0.091 0.000 2.103 36 K HA -0.203 4.131 4.320 0.022 0.000 0.207 36 K C 1.287 177.796 176.600 -0.152 0.000 1.048 36 K CA 1.498 57.722 56.287 -0.104 0.000 0.930 36 K CB -0.122 32.329 32.500 -0.082 0.000 0.716 36 K HN 0.128 nan 8.250 nan 0.000 0.444 37 D N 0.621 120.888 120.400 -0.222 0.000 2.097 37 D HA -0.107 4.546 4.640 0.022 0.000 0.197 37 D C 2.066 178.061 176.300 -0.508 0.000 0.984 37 D CA 0.893 54.611 54.000 -0.470 0.000 0.826 37 D CB -0.219 40.185 40.800 -0.660 0.000 0.973 37 D HN 0.242 nan 8.370 nan 0.000 0.460 38 I N 1.419 121.833 120.570 -0.260 0.000 2.163 38 I HA -0.295 3.889 4.170 0.022 0.000 0.243 38 I C 2.538 178.633 176.117 -0.036 0.000 1.085 38 I CA 1.247 62.500 61.300 -0.079 0.000 1.347 38 I CB -0.310 37.673 38.000 -0.027 0.000 1.044 38 I HN -0.077 nan 8.210 nan 0.000 0.408 39 A N 0.689 123.461 122.820 -0.079 0.000 1.908 39 A HA -0.204 4.130 4.320 0.022 0.000 0.218 39 A C 2.498 180.057 177.584 -0.041 0.000 1.181 39 A CA 2.099 54.095 52.037 -0.068 0.000 0.627 39 A CB -0.850 18.093 19.000 -0.094 0.000 0.818 39 A HN 0.472 nan 8.150 nan 0.000 0.445 40 A N -2.109 120.674 122.820 -0.062 0.000 1.968 40 A HA 0.008 4.341 4.320 0.022 0.000 0.217 40 A C 2.083 179.678 177.584 0.018 0.000 1.169 40 A CA 1.401 53.413 52.037 -0.042 0.000 0.638 40 A CB -0.629 18.322 19.000 -0.082 0.000 0.812 40 A HN 0.728 nan 8.150 nan 0.000 0.446 41 Y N 0.407 120.655 120.300 -0.085 0.000 2.220 41 Y HA -0.084 4.478 4.550 0.019 0.000 0.291 41 Y C 1.910 177.827 175.900 0.028 0.000 1.129 41 Y CA 1.729 59.835 58.100 0.011 0.000 1.161 41 Y CB -0.112 38.417 38.460 0.115 0.000 0.997 41 Y HN 0.253 nan 8.280 nan 0.000 0.522 42 I N 0.230 120.923 120.570 0.205 0.000 2.233 42 I HA -0.259 3.925 4.170 0.022 0.000 0.243 42 I C 2.572 178.675 176.117 -0.024 0.000 1.093 42 I CA 1.230 62.582 61.300 0.086 0.000 1.380 42 I CB -0.554 37.462 38.000 0.026 0.000 1.067 42 I HN 0.093 nan 8.210 nan 0.000 0.413 43 K N 2.192 122.574 120.400 -0.031 0.000 2.001 43 K HA -0.243 4.090 4.320 0.022 0.000 0.214 43 K C 2.016 178.619 176.600 0.004 0.000 1.050 43 K CA 1.974 58.250 56.287 -0.019 0.000 0.934 43 K CB -0.255 32.239 32.500 -0.009 0.000 0.718 43 K HN 0.277 nan 8.250 nan 0.000 0.443 44 K N 0.509 120.896 120.400 -0.022 0.000 2.097 44 K HA -0.158 4.175 4.320 0.022 0.000 0.206 44 K C 2.270 178.827 176.600 -0.071 0.000 1.049 44 K CA 1.474 57.738 56.287 -0.039 0.000 0.933 44 K CB -0.098 32.365 32.500 -0.062 0.000 0.717 44 K HN 0.355 nan 8.250 nan 0.000 0.442 45 E N 0.043 120.174 120.200 -0.115 0.000 2.106 45 E HA -0.151 4.212 4.350 0.022 0.000 0.192 45 E C 1.608 178.160 176.600 -0.079 0.000 0.984 45 E CA 0.869 57.189 56.400 -0.132 0.000 0.806 45 E CB 0.042 29.642 29.700 -0.167 0.000 0.750 45 E HN 0.174 nan 8.360 nan 0.000 0.458 46 F N 1.375 121.167 119.950 -0.264 0.000 2.259 46 F HA -0.103 4.435 4.527 0.017 0.000 0.298 46 F C 1.979 177.672 175.800 -0.178 0.000 1.088 46 F CA 1.029 58.782 58.000 -0.412 0.000 1.358 46 F CB -0.076 38.284 39.000 -1.067 0.000 1.040 46 F HN 0.015 nan 8.300 nan 0.000 0.505 47 D N -0.063 120.408 120.400 0.119 0.000 2.144 47 D HA -0.182 4.471 4.640 0.022 0.000 0.199 47 D C 2.239 178.593 176.300 0.089 0.000 0.984 47 D CA 1.136 55.271 54.000 0.226 0.000 0.834 47 D CB -0.178 40.704 40.800 0.137 0.000 0.955 47 D HN 0.200 nan 8.370 nan 0.000 0.465 48 K N 0.518 120.906 120.400 -0.019 0.000 2.007 48 K HA -0.048 4.285 4.320 0.022 0.000 0.206 48 K C 1.864 178.380 176.600 -0.141 0.000 1.047 48 K CA 0.894 57.137 56.287 -0.073 0.000 0.937 48 K CB 0.214 32.653 32.500 -0.101 0.000 0.718 48 K HN -0.062 nan 8.250 nan 0.000 0.438 49 K N -1.017 119.220 120.400 -0.271 0.000 2.167 49 K HA -0.070 4.264 4.320 0.022 0.000 0.203 49 K C 0.887 177.111 176.600 -0.625 0.000 1.052 49 K CA 1.047 57.019 56.287 -0.524 0.000 0.956 49 K CB 0.242 32.266 32.500 -0.794 0.000 0.735 49 K HN 0.229 nan 8.250 nan 0.000 0.451 50 Y N 0.464 120.705 120.300 -0.098 0.000 2.641 50 Y HA 0.203 4.763 4.550 0.018 0.000 0.248 50 Y C -0.884 175.182 175.900 0.275 0.000 1.170 50 Y CA -0.807 57.348 58.100 0.092 0.000 1.201 50 Y CB 0.325 38.855 38.460 0.117 0.000 1.232 50 Y HN 0.061 nan 8.280 nan 0.000 0.537 51 N N -0.198 118.669 118.700 0.279 0.000 4.497 51 N HA -0.135 4.618 4.740 0.022 0.000 0.341 51 N C -3.113 172.547 175.510 0.250 0.000 1.998 51 N CA -0.568 52.601 53.050 0.198 0.000 2.907 51 N CB -0.432 38.134 38.487 0.131 0.000 0.374 51 N HN -0.073 nan 8.380 nan 0.000 0.762 52 P HA 0.087 nan 4.420 nan 0.000 0.270 52 P C -0.663 176.564 177.300 -0.121 0.000 1.223 52 P CA 0.231 63.357 63.100 0.043 0.000 0.785 52 P CB 0.566 32.271 31.700 0.008 0.000 0.923 53 T N 1.632 116.036 114.554 -0.250 0.000 2.792 53 T HA 0.382 4.745 4.350 0.022 0.000 0.280 53 T C -0.892 173.506 174.700 -0.504 0.000 0.990 53 T CA -0.131 61.822 62.100 -0.245 0.000 0.960 53 T CB 0.298 69.050 68.868 -0.194 0.000 0.939 53 T HN 0.273 nan 8.240 nan 0.000 0.439 54 W N 2.221 123.262 121.300 -0.432 0.000 2.578 54 W HA 0.532 5.195 4.660 0.005 0.000 0.353 54 W C 0.353 176.334 176.519 -0.897 0.000 1.088 54 W CA -0.684 56.340 57.345 -0.535 0.000 1.235 54 W CB 0.987 30.357 29.460 -0.151 0.000 1.362 54 W HN 0.559 nan 8.180 nan 0.000 0.592 55 H N 1.241 120.214 119.070 -0.162 0.000 2.679 55 H HA 0.485 5.033 4.556 -0.012 0.000 0.360 55 H C -1.058 174.167 175.328 -0.171 0.000 1.105 55 H CA -0.904 54.964 56.048 -0.300 0.000 1.196 55 H CB 1.774 31.139 29.762 -0.662 0.000 1.636 55 H HN 0.378 nan 8.280 nan 0.000 0.531 56 C N 5.262 124.582 119.300 0.032 0.000 2.547 56 C HA 0.592 5.065 4.460 0.022 0.000 0.313 56 C C -1.021 173.948 174.990 -0.036 0.000 1.191 56 C CA -0.468 58.554 59.018 0.008 0.000 1.474 56 C CB -0.076 27.634 27.740 -0.050 0.000 2.081 56 C HN 0.655 nan 8.230 nan 0.000 0.476 57 I N 6.099 126.613 120.570 -0.092 0.000 2.509 57 I HA 0.636 4.819 4.170 0.022 0.000 0.293 57 I C -0.477 175.422 176.117 -0.362 0.000 1.020 57 I CA -0.636 60.477 61.300 -0.312 0.000 1.088 57 I CB 1.443 39.100 38.000 -0.571 0.000 1.267 57 I HN 0.335 nan 8.210 nan 0.000 0.430 58 V N 3.929 123.630 119.914 -0.354 0.000 2.623 58 V HA 0.971 5.104 4.120 0.022 0.000 0.304 58 V C 0.171 176.187 176.094 -0.129 0.000 1.054 58 V CA -0.289 61.897 62.300 -0.191 0.000 0.882 58 V CB 1.855 33.603 31.823 -0.126 0.000 1.002 58 V HN 1.106 nan 8.190 nan 0.000 0.424 59 G N 3.673 112.528 108.800 0.092 0.000 2.328 59 G HA2 0.368 4.341 3.960 0.022 0.000 0.295 59 G HA3 0.368 4.341 3.960 0.022 0.000 0.295 59 G C -0.439 174.595 174.900 0.222 0.000 1.413 59 G CA -0.756 44.440 45.100 0.160 0.000 0.817 59 G HN 0.501 nan 8.290 nan 0.000 0.546 60 R N -0.384 120.209 120.500 0.155 0.000 2.246 60 R HA 0.204 4.558 4.340 0.022 0.000 0.199 60 R C 0.603 176.982 176.300 0.131 0.000 0.984 60 R CA 0.445 56.620 56.100 0.125 0.000 1.015 60 R CB 0.367 30.722 30.300 0.092 0.000 0.930 60 R HN 0.372 nan 8.270 nan 0.000 0.475 61 N N 0.692 119.494 118.700 0.170 0.000 2.685 61 N HA 0.097 4.850 4.740 0.022 0.000 0.252 61 N C -1.642 174.003 175.510 0.225 0.000 1.261 61 N CA -0.276 52.853 53.050 0.132 0.000 0.768 61 N CB 0.772 39.318 38.487 0.098 0.000 1.304 61 N HN -0.036 nan 8.380 nan 0.000 0.536 62 F N -0.107 119.879 119.950 0.060 0.000 2.645 62 F HA 0.896 5.444 4.527 0.035 0.000 0.310 62 F C -0.413 175.422 175.800 0.058 0.000 1.102 62 F CA -0.822 57.205 58.000 0.044 0.000 0.952 62 F CB 1.220 40.234 39.000 0.023 0.000 1.326 62 F HN 0.086 nan 8.300 nan 0.000 0.456 63 G N 0.121 108.977 108.800 0.092 0.000 2.605 63 G HA2 0.676 4.649 3.960 0.022 0.000 0.296 63 G HA3 0.676 4.649 3.960 0.022 0.000 0.296 63 G C -1.848 173.143 174.900 0.153 0.000 1.304 63 G CA -0.706 44.385 45.100 -0.016 0.000 0.941 63 G HN 1.317 nan 8.290 nan 0.000 0.475 64 S N -1.129 114.612 115.700 0.068 0.000 2.550 64 S HA 0.687 5.171 4.470 0.022 0.000 0.270 64 S C -1.948 172.709 174.600 0.095 0.000 1.145 64 S CA -0.815 57.447 58.200 0.103 0.000 0.852 64 S CB 2.107 65.374 63.200 0.111 0.000 1.119 64 S HN 0.934 nan 8.310 nan 0.000 0.465 65 Y N 1.654 121.929 120.300 -0.043 0.000 2.333 65 Y HA 0.570 5.133 4.550 0.021 0.000 0.324 65 Y C -0.673 175.183 175.900 -0.073 0.000 1.033 65 Y CA -0.552 57.512 58.100 -0.060 0.000 1.224 65 Y CB 1.421 39.855 38.460 -0.042 0.000 1.120 65 Y HN 1.000 nan 8.280 nan 0.000 0.457 66 V N 1.161 120.838 119.914 -0.396 0.000 3.102 66 V HA 0.741 4.874 4.120 0.022 0.000 0.312 66 V C -0.650 175.259 176.094 -0.308 0.000 1.135 66 V CA -0.793 61.322 62.300 -0.308 0.000 1.022 66 V CB 2.048 33.532 31.823 -0.565 0.000 1.056 66 V HN 0.562 nan 8.190 nan 0.000 0.436 67 T N 2.906 117.377 114.554 -0.138 0.000 2.770 67 T HA 0.570 4.933 4.350 0.022 0.000 0.297 67 T C -0.457 174.259 174.700 0.028 0.000 0.997 67 T CA 0.036 62.071 62.100 -0.109 0.000 0.949 67 T CB -0.331 68.499 68.868 -0.063 0.000 0.941 67 T HN 1.180 nan 8.240 nan 0.000 0.457 68 H N 0.452 119.508 119.070 -0.023 0.000 2.544 68 H HA 0.661 5.229 4.556 0.019 0.000 0.342 68 H C -0.082 175.319 175.328 0.123 0.000 1.185 68 H CA -1.105 55.052 56.048 0.182 0.000 1.264 68 H CB 0.937 30.877 29.762 0.297 0.000 1.607 68 H HN 0.438 nan 8.280 nan 0.000 0.550 69 E N 1.083 121.450 120.200 0.279 0.000 2.283 69 E HA 0.094 4.457 4.350 0.022 0.000 0.278 69 E C -0.308 176.476 176.600 0.307 0.000 1.027 69 E CA -0.673 55.814 56.400 0.145 0.000 0.843 69 E CB 0.881 30.591 29.700 0.016 0.000 1.062 69 E HN 0.719 nan 8.360 nan 0.000 0.401 70 T N 3.602 118.255 114.554 0.165 0.000 2.946 70 T HA -0.061 4.303 4.350 0.022 0.000 0.312 70 T C 0.636 175.510 174.700 0.290 0.000 1.066 70 T CA 0.434 62.654 62.100 0.199 0.000 1.138 70 T CB 0.145 69.068 68.868 0.091 0.000 1.014 70 T HN 0.700 nan 8.240 nan 0.000 0.544 71 R N 1.955 122.566 120.500 0.185 0.000 3.922 71 R HA -0.149 4.204 4.340 0.022 0.000 0.447 71 R C -0.505 175.665 176.300 -0.217 0.000 1.035 71 R CA 1.535 57.610 56.100 -0.042 0.000 1.289 71 R CB -2.387 27.817 30.300 -0.160 0.000 1.906 71 R HN 0.920 nan 8.270 nan 0.000 0.540 72 H N -1.653 117.574 119.070 0.263 0.000 2.716 72 H HA 0.419 4.990 4.556 0.024 0.000 0.230 72 H C -1.199 174.376 175.328 0.411 0.000 1.401 72 H CA -0.162 56.045 56.048 0.266 0.000 1.168 72 H CB 0.373 30.079 29.762 -0.093 0.000 1.935 72 H HN 0.101 nan 8.280 nan 0.000 0.538 73 F N 1.439 121.524 119.950 0.225 0.000 2.588 73 F HA 0.584 5.124 4.527 0.022 0.000 0.314 73 F C -1.954 173.907 175.800 0.101 0.000 1.134 73 F CA -1.051 56.992 58.000 0.071 0.000 0.961 73 F CB 1.297 39.910 39.000 -0.645 0.000 1.239 73 F HN 0.135 nan 8.300 nan 0.000 0.448 74 I N 6.041 126.420 120.570 -0.318 0.000 2.752 74 I HA 0.422 4.605 4.170 0.022 0.000 0.295 74 I C -2.329 173.676 176.117 -0.186 0.000 1.219 74 I CA -0.829 60.406 61.300 -0.108 0.000 1.030 74 I CB 2.102 40.148 38.000 0.078 0.000 1.259 74 I HN 0.653 nan 8.210 nan 0.000 0.423 75 Y N 8.722 128.985 120.300 -0.061 0.000 2.327 75 Y HA 0.640 5.202 4.550 0.020 0.000 0.325 75 Y C -1.728 174.279 175.900 0.180 0.000 0.999 75 Y CA -1.226 56.854 58.100 -0.033 0.000 1.195 75 Y CB 0.976 39.439 38.460 0.006 0.000 1.132 75 Y HN 0.435 nan 8.280 nan 0.000 0.455 76 F N 2.841 122.562 119.950 -0.381 0.000 2.664 76 F HA 0.732 5.272 4.527 0.022 0.000 0.317 76 F C -2.384 173.180 175.800 -0.394 0.000 1.108 76 F CA -2.086 55.726 58.000 -0.314 0.000 0.957 76 F CB 1.186 40.113 39.000 -0.122 0.000 1.365 76 F HN 0.200 nan 8.300 nan 0.000 0.475 77 Y N 1.542 121.796 120.300 -0.078 0.000 2.341 77 Y HA 0.640 5.206 4.550 0.026 0.000 0.338 77 Y C -0.718 175.211 175.900 0.048 0.000 0.965 77 Y CA -0.761 57.271 58.100 -0.114 0.000 1.108 77 Y CB 1.961 40.349 38.460 -0.119 0.000 1.180 77 Y HN 0.513 nan 8.280 nan 0.000 0.458 78 L N 4.602 125.898 121.223 0.120 0.000 2.297 78 L HA 0.533 4.886 4.340 0.022 0.000 0.277 78 L C 0.861 177.796 176.870 0.109 0.000 1.040 78 L CA -0.042 54.881 54.840 0.138 0.000 0.867 78 L CB 0.341 42.473 42.059 0.121 0.000 1.244 78 L HN 1.003 nan 8.230 nan 0.000 0.433 79 G N 2.697 111.566 108.800 0.115 0.000 2.543 79 G HA2 -0.358 3.615 3.960 0.022 0.000 0.286 79 G HA3 -0.358 3.615 3.960 0.022 0.000 0.286 79 G C 0.482 175.470 174.900 0.147 0.000 1.153 79 G CA 0.388 45.543 45.100 0.091 0.000 0.968 79 G HN 0.569 nan 8.290 nan 0.000 0.544 80 Q N -0.346 119.534 119.800 0.133 0.000 2.282 80 Q HA 0.446 4.800 4.340 0.022 0.000 0.206 80 Q C 0.336 176.449 176.000 0.189 0.000 0.878 80 Q CA 0.049 55.965 55.803 0.188 0.000 0.944 80 Q CB 1.280 30.078 28.738 0.100 0.000 1.100 80 Q HN 0.378 nan 8.270 nan 0.000 0.509 81 V N 1.712 121.681 119.914 0.092 0.000 2.385 81 V HA 0.412 4.545 4.120 0.022 0.000 0.269 81 V C 0.134 176.082 176.094 -0.243 0.000 1.043 81 V CA -0.639 61.646 62.300 -0.026 0.000 0.906 81 V CB 0.723 32.531 31.823 -0.025 0.000 0.995 81 V HN 0.178 nan 8.190 nan 0.000 0.467 82 A N 7.201 129.758 122.820 -0.438 0.000 2.327 82 A HA 0.786 5.119 4.320 0.022 0.000 0.283 82 A C -0.384 177.005 177.584 -0.324 0.000 1.127 82 A CA -0.408 51.132 52.037 -0.830 0.000 0.810 82 A CB 0.379 18.718 19.000 -1.102 0.000 1.066 82 A HN 0.671 nan 8.150 nan 0.000 0.492 83 I N 2.807 123.035 120.570 -0.569 0.000 2.447 83 I HA 0.318 4.501 4.170 0.022 0.000 0.287 83 I C -1.053 174.893 176.117 -0.284 0.000 1.023 83 I CA -0.416 60.575 61.300 -0.514 0.000 1.083 83 I CB 1.377 38.739 38.000 -1.064 0.000 1.245 83 I HN 0.586 nan 8.210 nan 0.000 0.434 84 L N 8.213 129.445 121.223 0.014 0.000 2.325 84 L HA 0.684 5.037 4.340 0.022 0.000 0.281 84 L C -1.562 175.340 176.870 0.054 0.000 1.004 84 L CA -0.454 54.440 54.840 0.090 0.000 0.823 84 L CB 1.669 43.872 42.059 0.241 0.000 1.236 84 L HN 0.523 nan 8.230 nan 0.000 0.415 85 L N 6.784 128.022 121.223 0.025 0.000 2.409 85 L HA 0.877 5.231 4.340 0.022 0.000 0.272 85 L C -1.417 175.670 176.870 0.361 0.000 0.980 85 L CA -0.264 54.639 54.840 0.105 0.000 0.826 85 L CB 1.544 43.493 42.059 -0.183 0.000 1.268 85 L HN 0.631 nan 8.230 nan 0.000 0.407 86 F N 1.737 121.895 119.950 0.348 0.000 2.741 86 F HA 0.695 5.244 4.527 0.037 0.000 0.313 86 F C -1.491 174.457 175.800 0.248 0.000 1.153 86 F CA -1.211 57.018 58.000 0.381 0.000 0.931 86 F CB 1.218 40.398 39.000 0.300 0.000 1.335 86 F HN 0.324 nan 8.300 nan 0.000 0.460 87 K N 1.115 121.438 120.400 -0.128 0.000 2.164 87 K HA 0.548 4.881 4.320 0.022 0.000 0.258 87 K C -0.507 176.195 176.600 0.169 0.000 0.951 87 K CA -1.057 55.018 56.287 -0.355 0.000 0.844 87 K CB 2.005 34.029 32.500 -0.793 0.000 1.099 87 K HN 0.782 nan 8.250 nan 0.000 0.435 88 S N 0.951 116.763 115.700 0.187 0.000 2.564 88 S HA 0.303 4.787 4.470 0.022 0.000 0.278 88 S C 0.280 174.951 174.600 0.117 0.000 1.333 88 S CA -0.506 57.854 58.200 0.268 0.000 1.048 88 S CB 0.501 63.808 63.200 0.179 0.000 0.900 88 S HN 0.682 nan 8.310 nan 0.000 0.505 89 G N 0.000 108.857 108.800 0.095 0.000 5.446 89 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 89 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 89 G CA 0.000 45.102 45.100 0.003 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925