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 1wmh_1_B DATA FIRST_RESID 14 DATA SEQUENCE SIVEVKSKFD AEFRRFALPR ASVSGFQEFS RLLRAVHQIP GLDVLLGYTD DATA SEQUENCE AHGDLLPLTN DDSLHRALAS GPPPLRLLVQ KR 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.599 174.600 -0.002 0.000 1.055 14 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 14 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 15 I N 2.632 123.199 120.570 -0.004 0.000 2.474 15 I HA 0.555 4.725 4.170 0.000 0.000 0.294 15 I C -0.864 175.246 176.117 -0.010 0.000 1.005 15 I CA -1.303 59.997 61.300 0.000 0.000 1.113 15 I CB 2.258 40.259 38.000 0.002 0.000 1.289 15 I HN -0.011 nan 8.210 nan 0.000 0.436 16 V N 5.289 125.200 119.914 -0.004 0.000 2.333 16 V HA 0.198 4.318 4.120 0.000 0.000 0.274 16 V C 0.163 176.231 176.094 -0.044 0.000 1.028 16 V CA -0.504 61.782 62.300 -0.023 0.000 0.851 16 V CB 1.100 32.919 31.823 -0.007 0.000 1.000 16 V HN 0.702 nan 8.190 nan 0.000 0.456 17 E N 4.553 124.713 120.200 -0.067 0.000 2.130 17 E HA 0.511 4.861 4.350 0.000 0.000 0.284 17 E C -1.321 175.182 176.600 -0.161 0.000 1.018 17 E CA -0.371 55.967 56.400 -0.102 0.000 0.817 17 E CB 1.510 31.172 29.700 -0.064 0.000 1.078 17 E HN 0.502 nan 8.360 nan 0.000 0.396 18 V N 4.979 124.696 119.914 -0.329 0.000 2.555 18 V HA 0.369 4.489 4.120 0.000 0.000 0.302 18 V C -0.332 175.581 176.094 -0.301 0.000 1.038 18 V CA -0.789 61.267 62.300 -0.407 0.000 0.887 18 V CB 1.742 33.011 31.823 -0.923 0.000 0.991 18 V HN 0.608 nan 8.190 nan 0.000 0.434 19 K N 2.548 122.893 120.400 -0.092 0.000 2.559 19 K HA 0.569 4.889 4.320 0.000 0.000 0.249 19 K C -0.878 175.824 176.600 0.170 0.000 0.958 19 K CA -0.093 56.222 56.287 0.048 0.000 0.901 19 K CB 1.513 34.048 32.500 0.058 0.000 1.124 19 K HN 0.712 nan 8.250 nan 0.000 0.437 20 S N 3.723 119.578 115.700 0.258 0.000 2.454 20 S HA 0.344 4.815 4.470 0.000 0.000 0.306 20 S C -1.204 173.629 174.600 0.388 0.000 1.100 20 S CA -0.781 57.631 58.200 0.352 0.000 1.087 20 S CB 0.848 64.341 63.200 0.490 0.000 1.019 20 S HN 0.636 nan 8.310 nan 0.000 0.480 21 K N 3.893 124.418 120.400 0.208 0.000 2.235 21 K HA 0.443 4.763 4.320 0.000 0.000 0.266 21 K C -1.725 174.836 176.600 -0.065 0.000 0.980 21 K CA -0.618 55.619 56.287 -0.084 0.000 0.849 21 K CB 0.711 33.079 32.500 -0.220 0.000 1.098 21 K HN 0.542 nan 8.250 nan 0.000 0.445 22 F N 5.981 125.727 119.950 -0.339 0.000 2.500 22 F HA 0.264 4.792 4.527 0.000 0.000 0.349 22 F C 0.050 175.696 175.800 -0.257 0.000 1.127 22 F CA -0.544 57.217 58.000 -0.400 0.000 0.998 22 F CB 0.203 38.761 39.000 -0.735 0.000 1.237 22 F HN 0.906 nan 8.300 nan 0.000 0.439 23 D N 3.263 123.390 120.400 -0.456 0.000 4.344 23 D HA -0.297 4.343 4.640 0.000 0.000 0.144 23 D C 1.019 177.111 176.300 -0.347 0.000 0.730 23 D CA 2.963 56.681 54.000 -0.470 0.000 1.156 23 D CB -1.050 39.318 40.800 -0.721 0.000 0.570 23 D HN 0.620 nan 8.370 nan 0.000 0.533 24 A N 0.918 123.540 122.820 -0.330 0.000 2.343 24 A HA 0.306 4.626 4.320 0.000 0.000 0.223 24 A C 0.624 178.047 177.584 -0.269 0.000 1.214 24 A CA 1.044 52.932 52.037 -0.249 0.000 0.900 24 A CB -0.080 18.832 19.000 -0.148 0.000 0.942 24 A HN 0.436 nan 8.150 nan 0.000 0.507 25 E N -1.093 118.954 120.200 -0.255 0.000 2.250 25 E HA 0.602 4.952 4.350 0.000 0.000 0.269 25 E C -1.403 175.059 176.600 -0.231 0.000 1.018 25 E CA -0.618 55.715 56.400 -0.112 0.000 0.873 25 E CB 0.862 30.600 29.700 0.064 0.000 1.134 25 E HN 0.127 nan 8.360 nan 0.000 0.403 26 F N 0.142 120.185 119.950 0.155 0.000 2.551 26 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 26 F C 0.152 176.052 175.800 0.167 0.000 1.089 26 F CA -0.899 57.205 58.000 0.174 0.000 0.915 26 F CB 2.378 41.442 39.000 0.105 0.000 1.186 26 F HN 0.293 nan 8.300 nan 0.000 0.456 27 R N 2.091 122.811 120.500 0.367 0.000 2.621 27 R HA 0.593 4.933 4.340 0.000 0.000 0.284 27 R C -1.110 175.318 176.300 0.213 0.000 0.998 27 R CA -1.077 55.143 56.100 0.200 0.000 0.895 27 R CB 2.814 33.103 30.300 -0.018 0.000 1.195 27 R HN 0.637 nan 8.270 nan 0.000 0.450 28 R N 2.847 123.449 120.500 0.170 0.000 2.562 28 R HA 0.560 4.900 4.340 0.000 0.000 0.298 28 R C -0.992 175.420 176.300 0.187 0.000 0.961 28 R CA -0.636 55.525 56.100 0.100 0.000 0.881 28 R CB 1.461 31.788 30.300 0.046 0.000 1.159 28 R HN 0.504 nan 8.270 nan 0.000 0.450 29 F N -0.797 119.154 119.950 0.003 0.000 2.741 29 F HA 0.862 5.389 4.527 0.000 0.000 0.313 29 F C -1.706 174.103 175.800 0.014 0.000 1.153 29 F CA -1.238 56.756 58.000 -0.009 0.000 0.931 29 F CB 1.310 40.284 39.000 -0.043 0.000 1.335 29 F HN 0.566 nan 8.300 nan 0.000 0.460 30 A N 1.462 124.401 122.820 0.198 0.000 2.566 30 A HA 0.970 5.290 4.320 0.000 0.000 0.292 30 A C -1.592 176.111 177.584 0.199 0.000 1.112 30 A CA -0.623 51.468 52.037 0.090 0.000 0.707 30 A CB 2.067 21.087 19.000 0.033 0.000 1.302 30 A HN 1.729 nan 8.150 nan 0.000 0.409 31 L N -2.614 118.696 121.223 0.144 0.000 2.653 31 L HA 0.739 5.079 4.340 0.000 0.000 0.257 31 L C -3.209 173.710 176.870 0.081 0.000 0.969 31 L CA -2.268 52.654 54.840 0.136 0.000 0.869 31 L CB 1.853 44.034 42.059 0.203 0.000 1.439 31 L HN 0.315 nan 8.230 nan 0.000 0.414 32 P HA 0.180 nan 4.420 nan 0.000 0.268 32 P C -0.087 177.228 177.300 0.025 0.000 1.204 32 P CA -0.284 62.835 63.100 0.032 0.000 0.768 32 P CB 0.998 32.713 31.700 0.026 0.000 0.842 33 R N 4.871 125.374 120.500 0.005 0.000 2.105 33 R HA -0.145 4.195 4.340 0.000 0.000 0.239 33 R C 1.713 178.002 176.300 -0.020 0.000 1.135 33 R CA 2.185 58.274 56.100 -0.019 0.000 0.967 33 R CB -1.426 28.858 30.300 -0.027 0.000 0.861 33 R HN 0.495 nan 8.270 nan 0.000 0.442 34 A N -0.879 121.938 122.820 -0.005 0.000 2.239 34 A HA 0.037 4.357 4.320 0.000 0.000 0.209 34 A C 1.700 179.286 177.584 0.003 0.000 1.171 34 A CA 1.218 53.254 52.037 -0.002 0.000 0.768 34 A CB -0.239 18.764 19.000 0.004 0.000 0.790 34 A HN 0.375 nan 8.150 nan 0.000 0.478 35 S N -0.761 114.946 115.700 0.011 0.000 2.524 35 S HA 0.111 4.581 4.470 0.000 0.000 0.216 35 S C 0.520 175.135 174.600 0.026 0.000 0.987 35 S CA -0.146 58.067 58.200 0.022 0.000 0.909 35 S CB 0.102 63.323 63.200 0.036 0.000 0.781 35 S HN 0.238 nan 8.310 nan 0.000 0.521 36 V N 3.766 123.686 119.914 0.009 0.000 2.446 36 V HA 0.085 4.205 4.120 0.000 0.000 0.276 36 V C 1.225 177.304 176.094 -0.025 0.000 1.030 36 V CA 0.241 62.538 62.300 -0.006 0.000 1.033 36 V CB 0.794 32.556 31.823 -0.102 0.000 0.993 36 V HN 0.529 nan 8.190 nan 0.000 0.477 37 S N 3.033 118.737 115.700 0.007 0.000 2.492 37 S HA 0.497 4.967 4.470 0.000 0.000 0.218 37 S C 0.774 175.381 174.600 0.012 0.000 1.016 37 S CA 0.300 58.504 58.200 0.008 0.000 0.916 37 S CB 0.674 63.886 63.200 0.019 0.000 0.791 37 S HN 1.296 nan 8.310 nan 0.000 0.513 38 G N 0.261 109.073 108.800 0.020 0.000 2.320 38 G HA2 0.318 4.278 3.960 0.000 0.000 0.297 38 G HA3 0.318 4.278 3.960 0.000 0.000 0.297 38 G C -0.279 174.691 174.900 0.117 0.000 1.344 38 G CA -0.356 44.777 45.100 0.056 0.000 0.851 38 G HN 0.075 nan 8.290 nan 0.000 0.567 39 F N 0.543 120.514 119.950 0.034 0.000 2.095 39 F HA -0.062 4.465 4.527 0.000 0.000 0.298 39 F C 2.791 178.660 175.800 0.115 0.000 1.104 39 F CA 2.660 60.711 58.000 0.086 0.000 1.232 39 F CB 0.074 39.111 39.000 0.061 0.000 0.987 39 F HN 0.372 nan 8.300 nan 0.000 0.475 40 Q N 0.609 120.398 119.800 -0.018 0.000 2.061 40 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 40 Q C 2.090 177.996 176.000 -0.157 0.000 0.984 40 Q CA 2.302 58.029 55.803 -0.128 0.000 0.846 40 Q CB -0.606 28.147 28.738 0.025 0.000 0.902 40 Q HN 0.539 nan 8.270 nan 0.000 0.421 41 E N -0.041 120.126 120.200 -0.056 0.000 2.106 41 E HA -0.126 4.224 4.350 0.000 0.000 0.192 41 E C 1.609 178.188 176.600 -0.036 0.000 0.984 41 E CA 0.724 57.101 56.400 -0.037 0.000 0.806 41 E CB -0.323 29.383 29.700 0.011 0.000 0.750 41 E HN 0.221 nan 8.360 nan 0.000 0.458 42 F N 0.800 120.650 119.950 -0.166 0.000 2.146 42 F HA -0.152 4.375 4.527 0.000 0.000 0.298 42 F C 2.500 178.179 175.800 -0.202 0.000 1.096 42 F CA 1.348 59.266 58.000 -0.136 0.000 1.275 42 F CB -0.431 38.516 39.000 -0.088 0.000 1.008 42 F HN -0.039 nan 8.300 nan 0.000 0.480 43 S N 0.070 115.569 115.700 -0.335 0.000 2.368 43 S HA -0.257 4.214 4.470 0.000 0.000 0.225 43 S C 2.376 176.783 174.600 -0.322 0.000 1.030 43 S CA 1.547 59.489 58.200 -0.429 0.000 0.999 43 S CB -0.482 62.299 63.200 -0.699 0.000 0.844 43 S HN 0.515 nan 8.310 nan 0.000 0.459 44 R N -0.027 120.311 120.500 -0.269 0.000 2.096 44 R HA -0.057 4.283 4.340 0.000 0.000 0.235 44 R C 2.312 178.461 176.300 -0.251 0.000 1.127 44 R CA 1.554 57.527 56.100 -0.212 0.000 0.968 44 R CB -0.488 29.719 30.300 -0.155 0.000 0.861 44 R HN 0.463 nan 8.270 nan 0.000 0.440 45 L N 1.030 122.068 121.223 -0.308 0.000 2.046 45 L HA -0.102 4.238 4.340 0.000 0.000 0.208 45 L C 1.970 178.546 176.870 -0.490 0.000 1.077 45 L CA 1.593 56.197 54.840 -0.394 0.000 0.747 45 L CB -0.353 41.457 42.059 -0.416 0.000 0.896 45 L HN 0.253 nan 8.230 nan 0.000 0.432 46 L N -0.840 120.098 121.223 -0.475 0.000 2.046 46 L HA -0.206 4.134 4.340 0.000 0.000 0.208 46 L C 2.762 179.512 176.870 -0.200 0.000 1.077 46 L CA 1.371 56.022 54.840 -0.315 0.000 0.747 46 L CB -0.464 41.463 42.059 -0.220 0.000 0.896 46 L HN 0.249 nan 8.230 nan 0.000 0.432 47 R N -0.381 119.986 120.500 -0.222 0.000 2.115 47 R HA -0.086 4.254 4.340 0.000 0.000 0.230 47 R C 2.369 178.554 176.300 -0.191 0.000 1.111 47 R CA 1.072 57.053 56.100 -0.197 0.000 0.976 47 R CB -0.356 29.834 30.300 -0.183 0.000 0.870 47 R HN 0.347 nan 8.270 nan 0.000 0.445 48 A N 0.763 123.447 122.820 -0.228 0.000 1.873 48 A HA -0.093 4.227 4.320 0.000 0.000 0.215 48 A C 2.334 179.771 177.584 -0.244 0.000 1.186 48 A CA 1.175 53.082 52.037 -0.216 0.000 0.616 48 A CB -0.503 18.357 19.000 -0.234 0.000 0.823 48 A HN 0.091 nan 8.150 nan 0.000 0.442 49 V N -0.066 119.632 119.914 -0.360 0.000 2.343 49 V HA -0.221 3.899 4.120 0.000 0.000 0.247 49 V C 2.065 177.945 176.094 -0.357 0.000 1.051 49 V CA 1.910 63.955 62.300 -0.425 0.000 1.036 49 V CB -0.992 30.434 31.823 -0.663 0.000 0.654 49 V HN 0.649 nan 8.190 nan 0.000 0.451 50 H N 0.011 118.970 119.070 -0.184 0.000 2.533 50 H HA 0.150 4.706 4.556 0.000 0.000 0.271 50 H C 0.747 175.998 175.328 -0.127 0.000 1.000 50 H CA 0.155 56.111 56.048 -0.153 0.000 1.149 50 H CB -0.188 29.358 29.762 -0.359 0.000 1.375 50 H HN 0.613 nan 8.280 nan 0.000 0.582 51 Q N 0.178 119.946 119.800 -0.054 0.000 2.468 51 Q HA -0.170 4.170 4.340 0.000 0.000 0.289 51 Q C 0.090 176.068 176.000 -0.036 0.000 1.299 51 Q CA 0.818 56.598 55.803 -0.038 0.000 0.838 51 Q CB -2.089 26.651 28.738 0.004 0.000 1.195 51 Q HN 0.627 nan 8.270 nan 0.000 0.456 52 I N -3.500 117.014 120.570 -0.092 0.000 2.979 52 I HA 0.363 4.533 4.170 0.000 0.000 0.337 52 I C -2.235 173.821 176.117 -0.101 0.000 1.453 52 I CA -2.274 58.967 61.300 -0.099 0.000 0.891 52 I CB 0.484 38.365 38.000 -0.198 0.000 1.887 52 I HN -0.203 nan 8.210 nan 0.000 0.546 53 P HA 0.120 nan 4.420 nan 0.000 0.268 53 P C 1.044 178.309 177.300 -0.058 0.000 1.205 53 P CA 1.332 64.385 63.100 -0.080 0.000 0.771 53 P CB 1.249 32.906 31.700 -0.071 0.000 0.858 54 G N 1.122 109.888 108.800 -0.057 0.000 2.205 54 G HA2 -0.270 3.690 3.960 0.000 0.000 0.261 54 G HA3 -0.270 3.690 3.960 0.000 0.000 0.261 54 G C -0.156 174.726 174.900 -0.030 0.000 0.980 54 G CA 0.132 45.210 45.100 -0.037 0.000 0.632 54 G HN 0.615 nan 8.290 nan 0.000 0.533 55 L N 1.956 123.154 121.223 -0.042 0.000 2.331 55 L HA 0.611 4.951 4.340 0.000 0.000 0.278 55 L C -0.257 176.599 176.870 -0.024 0.000 1.106 55 L CA -0.779 54.044 54.840 -0.028 0.000 0.824 55 L CB 0.805 42.842 42.059 -0.038 0.000 1.142 55 L HN 0.084 nan 8.230 nan 0.000 0.443 56 D N 3.775 124.176 120.400 0.001 0.000 2.383 56 D HA 0.398 5.039 4.640 0.000 0.000 0.252 56 D C -0.328 175.984 176.300 0.021 0.000 1.166 56 D CA 0.405 54.414 54.000 0.015 0.000 0.879 56 D CB 1.046 41.861 40.800 0.025 0.000 1.164 56 D HN 0.422 nan 8.370 nan 0.000 0.462 57 V N -0.141 119.788 119.914 0.026 0.000 3.130 57 V HA 0.625 4.746 4.120 0.000 0.000 0.310 57 V C -0.800 175.337 176.094 0.071 0.000 1.158 57 V CA -1.076 61.245 62.300 0.035 0.000 1.029 57 V CB 1.942 33.754 31.823 -0.019 0.000 1.057 57 V HN 0.305 nan 8.190 nan 0.000 0.436 58 L N 2.330 123.601 121.223 0.078 0.000 2.341 58 L HA 0.661 5.002 4.340 0.000 0.000 0.278 58 L C -0.815 176.123 176.870 0.114 0.000 1.005 58 L CA -0.473 54.425 54.840 0.097 0.000 0.818 58 L CB 1.763 43.866 42.059 0.074 0.000 1.259 58 L HN 0.538 nan 8.230 nan 0.000 0.418 59 L N 2.089 123.410 121.223 0.164 0.000 2.333 59 L HA 0.914 5.254 4.340 0.000 0.000 0.269 59 L C 0.228 177.220 176.870 0.204 0.000 1.010 59 L CA -0.553 54.405 54.840 0.197 0.000 0.818 59 L CB 2.044 44.275 42.059 0.286 0.000 1.306 59 L HN 0.679 nan 8.230 nan 0.000 0.430 60 G N 0.437 109.363 108.800 0.210 0.000 2.684 60 G HA2 0.662 4.623 3.960 0.000 0.000 0.290 60 G HA3 0.662 4.623 3.960 0.000 0.000 0.290 60 G C -2.176 172.893 174.900 0.282 0.000 1.425 60 G CA -0.424 44.795 45.100 0.198 0.000 0.822 60 G HN 0.575 nan 8.290 nan 0.000 0.482 61 Y N -2.051 118.308 120.300 0.099 0.000 2.588 61 Y HA 0.799 5.349 4.550 0.000 0.000 0.343 61 Y C -0.469 175.472 175.900 0.070 0.000 1.065 61 Y CA -1.281 56.875 58.100 0.093 0.000 1.038 61 Y CB 1.501 40.014 38.460 0.089 0.000 1.297 61 Y HN 0.466 nan 8.280 nan 0.000 0.467 62 T N 3.583 118.208 114.554 0.119 0.000 2.744 62 T HA 0.251 4.601 4.350 0.000 0.000 0.291 62 T C -0.561 174.193 174.700 0.090 0.000 0.957 62 T CA -0.560 61.549 62.100 0.016 0.000 1.002 62 T CB 0.312 69.217 68.868 0.061 0.000 0.919 62 T HN 0.758 nan 8.240 nan 0.000 0.468 63 D N 2.417 122.809 120.400 -0.014 0.000 2.447 63 D HA 0.347 4.988 4.640 0.000 0.000 0.265 63 D C 1.464 177.762 176.300 -0.002 0.000 1.250 63 D CA -0.702 53.346 54.000 0.080 0.000 1.046 63 D CB 0.250 41.086 40.800 0.060 0.000 1.095 63 D HN 0.378 nan 8.370 nan 0.000 0.555 64 A N -0.946 121.807 122.820 -0.112 0.000 2.131 64 A HA -0.192 4.128 4.320 0.000 0.000 0.220 64 A C 1.550 178.977 177.584 -0.262 0.000 1.158 64 A CA 1.115 53.020 52.037 -0.220 0.000 0.665 64 A CB -0.858 17.949 19.000 -0.322 0.000 0.795 64 A HN 0.620 nan 8.150 nan 0.000 0.460 65 H N -1.642 117.442 119.070 0.023 0.000 2.551 65 H HA 0.259 4.815 4.556 0.000 0.000 0.271 65 H C 1.679 177.010 175.328 0.005 0.000 0.984 65 H CA 0.606 56.661 56.048 0.011 0.000 1.164 65 H CB 0.154 29.919 29.762 0.005 0.000 1.437 65 H HN 0.612 nan 8.280 nan 0.000 0.550 66 G N 1.270 110.116 108.800 0.077 0.000 2.157 66 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 66 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 66 G C -0.298 174.622 174.900 0.033 0.000 0.979 66 G CA 0.077 45.207 45.100 0.050 0.000 0.650 66 G HN 0.319 nan 8.290 nan 0.000 0.529 67 D N 0.007 120.426 120.400 0.032 0.000 2.264 67 D HA 0.463 5.104 4.640 0.000 0.000 0.249 67 D C 0.323 176.574 176.300 -0.082 0.000 1.070 67 D CA -0.377 53.616 54.000 -0.011 0.000 0.912 67 D CB 1.965 42.765 40.800 0.001 0.000 1.193 67 D HN 0.203 nan 8.370 nan 0.000 0.427 68 L N 2.785 123.958 121.223 -0.083 0.000 2.281 68 L HA 0.320 4.660 4.340 0.000 0.000 0.285 68 L C -1.123 175.635 176.870 -0.186 0.000 1.074 68 L CA -0.032 54.734 54.840 -0.124 0.000 0.817 68 L CB 0.192 42.220 42.059 -0.052 0.000 1.168 68 L HN 0.221 nan 8.230 nan 0.000 0.434 69 L N 7.201 128.202 121.223 -0.370 0.000 2.354 69 L HA 0.639 4.979 4.340 0.000 0.000 0.269 69 L C -2.159 174.591 176.870 -0.200 0.000 1.005 69 L CA -1.983 52.644 54.840 -0.355 0.000 0.819 69 L CB 2.214 43.919 42.059 -0.590 0.000 1.311 69 L HN 0.505 nan 8.230 nan 0.000 0.423 70 P HA 0.079 nan 4.420 nan 0.000 0.271 70 P C -1.040 176.370 177.300 0.183 0.000 1.216 70 P CA -0.375 62.764 63.100 0.065 0.000 0.776 70 P CB 1.495 33.215 31.700 0.032 0.000 0.881 71 L N 4.143 125.509 121.223 0.238 0.000 2.301 71 L HA 0.391 4.731 4.340 0.000 0.000 0.278 71 L C 0.800 177.733 176.870 0.105 0.000 1.022 71 L CA 0.406 55.416 54.840 0.283 0.000 0.854 71 L CB 0.577 42.894 42.059 0.429 0.000 1.226 71 L HN 0.541 nan 8.230 nan 0.000 0.429 72 T N -0.202 114.183 114.554 -0.280 0.000 3.009 72 T HA 0.397 4.747 4.350 0.000 0.000 0.267 72 T C 0.252 174.071 174.700 -1.469 0.000 0.942 72 T CA 0.254 61.874 62.100 -0.800 0.000 0.883 72 T CB -0.123 68.552 68.868 -0.322 0.000 1.192 72 T HN 0.572 nan 8.240 nan 0.000 0.524 73 N N -0.128 117.998 118.700 -0.957 0.000 3.277 73 N HA 0.326 5.066 4.740 0.000 0.000 0.278 73 N C -0.577 174.868 175.510 -0.109 0.000 1.544 73 N CA -0.538 52.194 53.050 -0.529 0.000 0.869 73 N CB 0.116 38.453 38.487 -0.249 0.000 1.584 73 N HN -0.247 nan 8.380 nan 0.000 0.564 74 D N -0.283 120.140 120.400 0.038 0.000 2.144 74 D HA -0.103 4.537 4.640 0.000 0.000 0.199 74 D C 0.542 176.902 176.300 0.100 0.000 0.984 74 D CA 1.274 55.333 54.000 0.099 0.000 0.834 74 D CB -0.176 40.694 40.800 0.117 0.000 0.955 74 D HN 0.508 nan 8.370 nan 0.000 0.465 75 D N 0.263 120.700 120.400 0.062 0.000 2.117 75 D HA -0.106 4.534 4.640 0.000 0.000 0.197 75 D C 2.223 178.556 176.300 0.056 0.000 0.987 75 D CA 1.427 55.467 54.000 0.067 0.000 0.829 75 D CB -0.222 40.591 40.800 0.022 0.000 0.961 75 D HN 0.230 nan 8.370 nan 0.000 0.460 76 S N 0.539 116.250 115.700 0.018 0.000 2.406 76 S HA -0.109 4.362 4.470 0.000 0.000 0.228 76 S C 2.028 176.588 174.600 -0.066 0.000 1.020 76 S CA 0.322 58.542 58.200 0.033 0.000 0.965 76 S CB -0.436 62.804 63.200 0.068 0.000 0.798 76 S HN 0.159 nan 8.310 nan 0.000 0.488 77 L N 1.951 123.142 121.223 -0.053 0.000 2.056 77 L HA -0.034 4.307 4.340 0.000 0.000 0.207 77 L C 2.491 179.217 176.870 -0.240 0.000 1.078 77 L CA 1.903 56.643 54.840 -0.167 0.000 0.749 77 L CB -1.050 40.950 42.059 -0.100 0.000 0.901 77 L HN 0.304 nan 8.230 nan 0.000 0.433 78 H N 0.171 119.155 119.070 -0.144 0.000 2.352 78 H HA -0.094 4.462 4.556 0.000 0.000 0.299 78 H C 2.398 177.637 175.328 -0.148 0.000 1.097 78 H CA 1.951 57.922 56.048 -0.128 0.000 1.311 78 H CB 0.174 29.893 29.762 -0.072 0.000 1.377 78 H HN 0.375 nan 8.280 nan 0.000 0.504 79 R N -0.025 120.471 120.500 -0.006 0.000 2.092 79 R HA -0.036 4.304 4.340 0.000 0.000 0.231 79 R C 2.495 178.660 176.300 -0.225 0.000 1.119 79 R CA 0.869 56.943 56.100 -0.042 0.000 0.970 79 R CB -0.150 30.182 30.300 0.054 0.000 0.864 79 R HN 0.203 nan 8.270 nan 0.000 0.440 80 A N 1.301 123.772 122.820 -0.581 0.000 1.933 80 A HA -0.093 4.227 4.320 0.000 0.000 0.218 80 A C 1.985 179.322 177.584 -0.410 0.000 1.175 80 A CA 1.044 52.510 52.037 -0.952 0.000 0.628 80 A CB -0.439 17.854 19.000 -1.177 0.000 0.814 80 A HN 0.192 nan 8.150 nan 0.000 0.444 81 L N -1.082 119.954 121.223 -0.312 0.000 2.675 81 L HA 0.068 4.408 4.340 0.000 0.000 0.238 81 L C 1.284 178.086 176.870 -0.114 0.000 1.155 81 L CA 0.488 55.201 54.840 -0.211 0.000 0.881 81 L CB -0.199 41.721 42.059 -0.232 0.000 1.008 81 L HN 0.416 nan 8.230 nan 0.000 0.443 82 A N -0.668 122.096 122.820 -0.094 0.000 2.806 82 A HA 0.270 4.590 4.320 0.000 0.000 0.266 82 A C 0.795 178.367 177.584 -0.021 0.000 0.926 82 A CA -0.212 51.801 52.037 -0.040 0.000 1.068 82 A CB 0.015 19.008 19.000 -0.013 0.000 1.189 82 A HN 0.169 nan 8.150 nan 0.000 0.481 83 S N -0.424 115.264 115.700 -0.019 0.000 2.481 83 S HA 0.547 5.017 4.470 0.000 0.000 0.243 83 S C 0.850 175.450 174.600 -0.001 0.000 1.152 83 S CA 0.352 58.570 58.200 0.031 0.000 1.168 83 S CB -0.554 62.731 63.200 0.141 0.000 0.835 83 S HN 2.183 nan 8.310 nan 0.000 0.474 84 G N 2.321 111.107 108.800 -0.024 0.000 2.627 84 G HA2 -0.066 3.895 3.960 0.000 0.000 0.214 84 G HA3 -0.066 3.895 3.960 0.000 0.000 0.214 84 G C -2.795 172.093 174.900 -0.020 0.000 1.331 84 G CA -0.631 44.450 45.100 -0.030 0.000 0.891 84 G HN 0.544 nan 8.290 nan 0.000 0.539 85 P HA 0.367 nan 4.420 nan 0.000 0.272 85 P C -2.164 175.127 177.300 -0.013 0.000 1.223 85 P CA -0.696 62.395 63.100 -0.015 0.000 0.784 85 P CB 0.168 31.859 31.700 -0.014 0.000 0.923 86 P HA 0.182 nan 4.420 nan 0.000 0.271 86 P C -2.250 175.040 177.300 -0.016 0.000 1.233 86 P CA -0.888 62.201 63.100 -0.019 0.000 0.789 86 P CB -0.721 30.963 31.700 -0.025 0.000 0.951 87 P HA 0.233 nan 4.420 nan 0.000 0.281 87 P C -0.759 176.540 177.300 -0.003 0.000 1.264 87 P CA -0.635 62.451 63.100 -0.023 0.000 0.824 87 P CB 0.659 32.341 31.700 -0.030 0.000 1.092 88 L N 2.058 123.274 121.223 -0.012 0.000 2.315 88 L HA 0.263 4.603 4.340 0.000 0.000 0.283 88 L C 0.202 177.110 176.870 0.063 0.000 1.089 88 L CA -0.065 54.789 54.840 0.023 0.000 0.833 88 L CB -0.345 41.711 42.059 -0.005 0.000 1.170 88 L HN 0.238 nan 8.230 nan 0.000 0.442 89 R N 6.333 126.899 120.500 0.110 0.000 2.196 89 R HA 0.525 4.865 4.340 0.000 0.000 0.340 89 R C -0.948 175.469 176.300 0.196 0.000 1.043 89 R CA -0.396 55.789 56.100 0.142 0.000 0.883 89 R CB 0.574 30.951 30.300 0.129 0.000 1.078 89 R HN 0.639 nan 8.270 nan 0.000 0.462 90 L N 3.476 124.824 121.223 0.208 0.000 2.334 90 L HA 0.567 4.907 4.340 0.000 0.000 0.272 90 L C -0.743 176.247 176.870 0.200 0.000 1.020 90 L CA -1.318 53.666 54.840 0.239 0.000 0.812 90 L CB 1.493 43.715 42.059 0.273 0.000 1.264 90 L HN 0.341 nan 8.230 nan 0.000 0.439 91 L N 2.160 123.489 121.223 0.176 0.000 2.356 91 L HA 0.627 4.968 4.340 0.000 0.000 0.277 91 L C -0.984 175.949 176.870 0.105 0.000 0.996 91 L CA -0.320 54.591 54.840 0.117 0.000 0.822 91 L CB 1.977 44.091 42.059 0.092 0.000 1.256 91 L HN 0.231 nan 8.230 nan 0.000 0.413 92 V N 4.910 124.864 119.914 0.065 0.000 2.409 92 V HA 0.640 4.760 4.120 0.000 0.000 0.291 92 V C -0.487 175.707 176.094 0.167 0.000 1.020 92 V CA -0.574 61.751 62.300 0.042 0.000 0.848 92 V CB 1.371 33.078 31.823 -0.193 0.000 0.990 92 V HN 0.722 nan 8.190 nan 0.000 0.430 93 Q N 3.650 123.531 119.800 0.135 0.000 2.413 93 Q HA 0.638 4.978 4.340 0.000 0.000 0.276 93 Q C -0.817 175.271 176.000 0.147 0.000 1.099 93 Q CA -0.763 55.127 55.803 0.145 0.000 0.814 93 Q CB 3.591 32.372 28.738 0.072 0.000 1.379 93 Q HN 0.949 nan 8.270 nan 0.000 0.436 94 K N -0.459 120.033 120.400 0.153 0.000 2.372 94 K HA 0.676 4.996 4.320 0.000 0.000 0.251 94 K C -0.139 176.500 176.600 0.066 0.000 1.055 94 K CA -0.984 55.376 56.287 0.122 0.000 0.879 94 K CB 1.803 34.417 32.500 0.190 0.000 1.384 94 K HN 0.272 nan 8.250 nan 0.000 0.465 95 R N 0.000 120.531 120.500 0.052 0.000 2.786 95 R HA 0.000 4.340 4.340 0.000 0.000 0.208 95 R CA 0.000 56.118 56.100 0.031 0.000 0.921 95 R CB 0.000 30.316 30.300 0.027 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535