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 3mq1_1_D DATA FIRST_RESID 32 DATA SEQUENCE NSLMERIHEQ IKKGELALFY LQEQINHFEE KPTKEMKDKI VAEMDTIIAM DATA SEQUENCE IDGVRGVLDR LMQRKDLDIF EQYNLEMAKK SGDILERDLK KEEARVKKIE DATA SEQUENCE V 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.509 175.510 -0.001 0.000 1.280 32 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 32 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 33 S N 1.493 117.194 115.700 0.001 0.000 2.370 33 S HA -0.167 4.303 4.470 0.000 0.000 0.226 33 S C 1.786 176.393 174.600 0.011 0.000 1.033 33 S CA 1.306 59.510 58.200 0.006 0.000 1.011 33 S CB -0.173 63.030 63.200 0.005 0.000 0.852 33 S HN 0.558 nan 8.310 nan 0.000 0.457 34 L N 1.840 123.069 121.223 0.009 0.000 1.970 34 L HA -0.089 4.251 4.340 0.000 0.000 0.212 34 L C 2.088 178.970 176.870 0.021 0.000 1.071 34 L CA 1.943 56.790 54.840 0.013 0.000 0.751 34 L CB -0.704 41.361 42.059 0.009 0.000 0.889 34 L HN 0.212 nan 8.230 nan 0.000 0.432 35 M N -0.245 119.366 119.600 0.018 0.000 2.279 35 M HA -0.113 4.367 4.480 0.000 0.000 0.264 35 M C 2.423 178.751 176.300 0.046 0.000 1.062 35 M CA 1.893 57.210 55.300 0.027 0.000 1.099 35 M CB -1.950 30.656 32.600 0.010 0.000 1.394 35 M HN 0.560 nan 8.290 nan 0.000 0.426 36 E N 0.839 121.058 120.200 0.032 0.000 2.150 36 E HA -0.111 4.239 4.350 0.000 0.000 0.193 36 E C 2.358 179.003 176.600 0.074 0.000 0.985 36 E CA 1.926 58.353 56.400 0.045 0.000 0.814 36 E CB -1.018 28.694 29.700 0.020 0.000 0.752 36 E HN 0.668 nan 8.360 nan 0.000 0.466 37 R N 0.489 121.019 120.500 0.049 0.000 2.075 37 R HA 0.275 4.615 4.340 0.000 0.000 0.226 37 R C 2.516 178.841 176.300 0.043 0.000 1.114 37 R CA 1.154 57.277 56.100 0.039 0.000 0.972 37 R CB -0.964 29.349 30.300 0.022 0.000 0.869 37 R HN 0.555 nan 8.270 nan 0.000 0.437 38 I N 0.247 120.846 120.570 0.049 0.000 2.208 38 I HA -0.279 3.892 4.170 0.000 0.000 0.245 38 I C 2.692 178.845 176.117 0.060 0.000 1.097 38 I CA 2.030 63.357 61.300 0.045 0.000 1.363 38 I CB -0.405 37.622 38.000 0.045 0.000 1.051 38 I HN 0.549 nan 8.210 nan 0.000 0.413 39 H N 1.182 120.252 119.070 -0.001 0.000 2.387 39 H HA -0.158 4.398 4.556 0.000 0.000 0.299 39 H C 2.082 177.409 175.328 -0.002 0.000 1.090 39 H CA 1.852 57.900 56.048 -0.001 0.000 1.332 39 H CB 0.074 29.835 29.762 -0.002 0.000 1.386 39 H HN 0.326 nan 8.280 nan 0.000 0.516 40 E N -0.531 119.670 120.200 0.002 0.000 2.106 40 E HA -0.213 4.137 4.350 0.000 0.000 0.192 40 E C 2.139 178.695 176.600 -0.074 0.000 0.984 40 E CA 0.963 57.333 56.400 -0.051 0.000 0.806 40 E CB 0.025 29.732 29.700 0.012 0.000 0.750 40 E HN 0.440 nan 8.360 nan 0.000 0.458 41 Q N 1.185 120.958 119.800 -0.045 0.000 2.167 41 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 41 Q C 1.832 177.797 176.000 -0.058 0.000 0.970 41 Q CA 1.241 57.020 55.803 -0.040 0.000 0.855 41 Q CB -0.132 28.595 28.738 -0.018 0.000 0.911 41 Q HN 0.326 nan 8.270 nan 0.000 0.438 42 I N 0.112 120.629 120.570 -0.089 0.000 2.286 42 I HA -0.233 3.938 4.170 0.000 0.000 0.248 42 I C 2.107 178.156 176.117 -0.115 0.000 1.115 42 I CA 1.205 62.447 61.300 -0.097 0.000 1.392 42 I CB -0.294 37.635 38.000 -0.119 0.000 1.065 42 I HN 0.146 nan 8.210 nan 0.000 0.418 43 K N 1.698 121.997 120.400 -0.169 0.000 2.097 43 K HA -0.136 4.184 4.320 0.000 0.000 0.205 43 K C 1.919 178.476 176.600 -0.073 0.000 1.050 43 K CA 1.527 57.733 56.287 -0.135 0.000 0.938 43 K CB -0.062 32.342 32.500 -0.160 0.000 0.718 43 K HN 0.178 nan 8.250 nan 0.000 0.442 44 K N -0.975 119.388 120.400 -0.062 0.000 2.025 44 K HA -0.015 4.305 4.320 0.000 0.000 0.207 44 K C 2.157 178.744 176.600 -0.021 0.000 1.049 44 K CA 1.321 57.585 56.287 -0.038 0.000 0.933 44 K CB -0.408 32.070 32.500 -0.037 0.000 0.714 44 K HN 0.323 nan 8.250 nan 0.000 0.438 45 G N 1.410 110.197 108.800 -0.022 0.000 2.448 45 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 45 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 45 G C 1.335 176.245 174.900 0.017 0.000 1.127 45 G CA 0.752 45.849 45.100 -0.004 0.000 0.766 45 G HN 0.399 nan 8.290 nan 0.000 0.552 46 E N -0.052 120.151 120.200 0.006 0.000 2.072 46 E HA -0.035 4.315 4.350 0.000 0.000 0.191 46 E C 2.450 179.095 176.600 0.076 0.000 0.985 46 E CA 0.446 56.864 56.400 0.030 0.000 0.801 46 E CB -0.173 29.524 29.700 -0.005 0.000 0.750 46 E HN 0.456 nan 8.360 nan 0.000 0.452 47 L N 0.325 121.580 121.223 0.052 0.000 2.141 47 L HA -0.105 4.235 4.340 0.000 0.000 0.209 47 L C 2.643 179.615 176.870 0.170 0.000 1.094 47 L CA 0.849 55.747 54.840 0.096 0.000 0.763 47 L CB -0.423 41.657 42.059 0.034 0.000 0.908 47 L HN 0.209 nan 8.230 nan 0.000 0.437 48 A N 0.278 123.158 122.820 0.100 0.000 1.933 48 A HA -0.155 4.165 4.320 0.000 0.000 0.218 48 A C 2.246 179.926 177.584 0.161 0.000 1.175 48 A CA 1.383 53.481 52.037 0.101 0.000 0.628 48 A CB -0.595 18.427 19.000 0.035 0.000 0.814 48 A HN 0.359 nan 8.150 nan 0.000 0.444 49 L N -2.406 118.899 121.223 0.137 0.000 2.056 49 L HA -0.102 4.238 4.340 0.000 0.000 0.207 49 L C 2.456 179.418 176.870 0.153 0.000 1.078 49 L CA 1.401 56.313 54.840 0.120 0.000 0.749 49 L CB -0.494 41.620 42.059 0.091 0.000 0.901 49 L HN 0.494 nan 8.230 nan 0.000 0.433 50 F N -0.552 119.441 119.950 0.072 0.000 2.234 50 F HA -0.279 4.248 4.527 0.000 0.000 0.299 50 F C 2.498 178.355 175.800 0.095 0.000 1.087 50 F CA 1.246 59.288 58.000 0.068 0.000 1.340 50 F CB -0.209 38.828 39.000 0.062 0.000 1.031 50 F HN -0.020 nan 8.300 nan 0.000 0.500 51 Y N 0.097 120.512 120.300 0.192 0.000 2.224 51 Y HA -0.220 4.330 4.550 0.000 0.000 0.289 51 Y C 2.143 178.047 175.900 0.005 0.000 1.146 51 Y CA 1.718 59.882 58.100 0.107 0.000 1.182 51 Y CB -0.480 38.039 38.460 0.099 0.000 0.983 51 Y HN 0.176 nan 8.280 nan 0.000 0.524 52 L N 0.641 121.931 121.223 0.112 0.000 2.083 52 L HA -0.177 4.163 4.340 0.000 0.000 0.209 52 L C 2.300 179.103 176.870 -0.110 0.000 1.083 52 L CA 2.134 56.977 54.840 0.004 0.000 0.752 52 L CB -1.163 40.917 42.059 0.036 0.000 0.899 52 L HN 0.340 nan 8.230 nan 0.000 0.433 53 Q N -0.180 119.517 119.800 -0.173 0.000 2.061 53 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 53 Q C 2.068 177.905 176.000 -0.273 0.000 0.984 53 Q CA 2.012 57.659 55.803 -0.260 0.000 0.846 53 Q CB -0.221 28.255 28.738 -0.437 0.000 0.902 53 Q HN 0.556 nan 8.270 nan 0.000 0.421 54 E N -0.070 119.931 120.200 -0.332 0.000 2.077 54 E HA -0.191 4.160 4.350 0.000 0.000 0.193 54 E C 1.990 178.590 176.600 -0.001 0.000 0.989 54 E CA 1.063 57.356 56.400 -0.177 0.000 0.800 54 E CB -0.172 29.432 29.700 -0.161 0.000 0.746 54 E HN 0.494 nan 8.360 nan 0.000 0.452 55 Q N 0.354 120.070 119.800 -0.141 0.000 2.077 55 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 55 Q C 2.472 178.497 176.000 0.041 0.000 0.989 55 Q CA 1.078 56.840 55.803 -0.068 0.000 0.853 55 Q CB -0.405 28.261 28.738 -0.120 0.000 0.907 55 Q HN 0.412 nan 8.270 nan 0.000 0.418 56 I N 1.132 121.691 120.570 -0.019 0.000 2.286 56 I HA -0.269 3.901 4.170 0.000 0.000 0.248 56 I C 1.831 178.006 176.117 0.096 0.000 1.115 56 I CA 0.749 62.066 61.300 0.028 0.000 1.392 56 I CB -0.438 37.536 38.000 -0.042 0.000 1.065 56 I HN 0.159 nan 8.210 nan 0.000 0.418 57 N N 0.836 119.528 118.700 -0.012 0.000 2.025 57 N HA -0.204 4.536 4.740 0.000 0.000 0.194 57 N C 1.852 177.304 175.510 -0.097 0.000 1.044 57 N CA 1.748 54.739 53.050 -0.099 0.000 0.851 57 N CB -0.814 37.530 38.487 -0.238 0.000 1.036 57 N HN 0.451 nan 8.380 nan 0.000 0.422 58 H N -0.708 118.355 119.070 -0.011 0.000 2.421 58 H HA -0.034 4.522 4.556 0.000 0.000 0.298 58 H C 1.665 177.011 175.328 0.029 0.000 1.087 58 H CA 1.069 57.114 56.048 -0.005 0.000 1.330 58 H CB -0.364 29.385 29.762 -0.021 0.000 1.388 58 H HN 0.210 nan 8.280 nan 0.000 0.526 59 F N 1.954 121.933 119.950 0.049 0.000 2.126 59 F HA -0.203 4.324 4.527 0.000 0.000 0.299 59 F C 1.952 177.748 175.800 -0.006 0.000 1.096 59 F CA 1.566 59.573 58.000 0.012 0.000 1.255 59 F CB -0.098 38.899 39.000 -0.006 0.000 0.997 59 F HN 0.143 nan 8.300 nan 0.000 0.479 60 E N 0.050 120.219 120.200 -0.051 0.000 2.077 60 E HA -0.210 4.140 4.350 0.000 0.000 0.193 60 E C 2.386 178.881 176.600 -0.175 0.000 0.989 60 E CA 1.306 57.613 56.400 -0.155 0.000 0.800 60 E CB -0.473 29.208 29.700 -0.032 0.000 0.746 60 E HN 0.682 nan 8.360 nan 0.000 0.452 61 E N 1.485 121.618 120.200 -0.112 0.000 2.023 61 E HA -0.139 4.211 4.350 0.000 0.000 0.196 61 E C 1.575 178.113 176.600 -0.103 0.000 1.003 61 E CA 1.905 58.251 56.400 -0.090 0.000 0.809 61 E CB -0.781 28.886 29.700 -0.056 0.000 0.755 61 E HN 0.274 nan 8.360 nan 0.000 0.449 62 K N 1.731 122.070 120.400 -0.100 0.000 2.499 62 K HA 0.548 4.868 4.320 0.000 0.000 0.215 62 K C -2.835 173.643 176.600 -0.204 0.000 1.041 62 K CA -1.646 54.576 56.287 -0.108 0.000 1.031 62 K CB 0.415 32.893 32.500 -0.037 0.000 1.479 62 K HN 0.219 nan 8.250 nan 0.000 0.518 63 P HA 0.120 nan 4.420 nan 0.000 0.264 63 P C -0.202 176.941 177.300 -0.261 0.000 1.229 63 P CA 0.344 63.088 63.100 -0.594 0.000 0.780 63 P CB 1.072 32.466 31.700 -0.510 0.000 0.808 64 T N 1.863 116.353 114.554 -0.107 0.000 2.893 64 T HA 0.236 4.587 4.350 0.000 0.000 0.291 64 T C 1.090 175.898 174.700 0.180 0.000 1.028 64 T CA -0.824 61.305 62.100 0.048 0.000 0.995 64 T CB 1.151 70.055 68.868 0.059 0.000 1.051 64 T HN 0.230 nan 8.240 nan 0.000 0.470 65 K N 1.908 122.378 120.400 0.115 0.000 2.032 65 K HA -0.143 4.177 4.320 0.000 0.000 0.209 65 K C 1.534 178.201 176.600 0.111 0.000 1.048 65 K CA 2.055 58.414 56.287 0.120 0.000 0.927 65 K CB -0.057 32.482 32.500 0.066 0.000 0.712 65 K HN 0.627 nan 8.250 nan 0.000 0.441 66 E N 0.445 120.695 120.200 0.083 0.000 2.118 66 E HA -0.220 4.130 4.350 0.000 0.000 0.195 66 E C 1.765 178.401 176.600 0.060 0.000 0.992 66 E CA 1.581 58.016 56.400 0.058 0.000 0.804 66 E CB -0.191 29.536 29.700 0.045 0.000 0.741 66 E HN 0.291 nan 8.360 nan 0.000 0.458 67 M N 0.724 120.391 119.600 0.112 0.000 2.132 67 M HA -0.097 4.383 4.480 0.000 0.000 0.263 67 M C 1.952 178.215 176.300 -0.062 0.000 1.065 67 M CA 1.685 57.040 55.300 0.092 0.000 1.122 67 M CB -0.113 32.642 32.600 0.258 0.000 1.365 67 M HN -0.052 nan 8.290 nan 0.000 0.411 68 K N -0.249 120.136 120.400 -0.024 0.000 2.063 68 K HA -0.228 4.092 4.320 0.000 0.000 0.208 68 K C 1.394 177.900 176.600 -0.157 0.000 1.048 68 K CA 2.060 58.184 56.287 -0.271 0.000 0.928 68 K CB -0.344 32.178 32.500 0.035 0.000 0.713 68 K HN 0.352 nan 8.250 nan 0.000 0.442 69 D N 0.659 121.029 120.400 -0.051 0.000 2.104 69 D HA -0.195 4.445 4.640 0.000 0.000 0.194 69 D C 1.829 178.098 176.300 -0.053 0.000 0.994 69 D CA 1.279 55.257 54.000 -0.037 0.000 0.830 69 D CB -0.083 40.713 40.800 -0.007 0.000 0.959 69 D HN 0.330 nan 8.370 nan 0.000 0.452 70 K N 0.460 120.828 120.400 -0.052 0.000 2.057 70 K HA -0.052 4.268 4.320 0.000 0.000 0.206 70 K C 2.298 178.855 176.600 -0.073 0.000 1.050 70 K CA 0.595 56.856 56.287 -0.045 0.000 0.935 70 K CB -0.069 32.418 32.500 -0.021 0.000 0.715 70 K HN 0.063 nan 8.250 nan 0.000 0.439 71 I N 0.772 121.261 120.570 -0.135 0.000 2.179 71 I HA -0.278 3.892 4.170 0.000 0.000 0.242 71 I C 2.216 178.252 176.117 -0.136 0.000 1.088 71 I CA 1.012 62.210 61.300 -0.169 0.000 1.357 71 I CB -0.282 37.522 38.000 -0.328 0.000 1.051 71 I HN -0.001 nan 8.210 nan 0.000 0.409 72 V N 1.214 121.044 119.914 -0.140 0.000 2.332 72 V HA -0.315 3.805 4.120 0.000 0.000 0.248 72 V C 2.754 178.811 176.094 -0.060 0.000 1.055 72 V CA 2.068 64.311 62.300 -0.095 0.000 1.038 72 V CB -1.054 30.721 31.823 -0.080 0.000 0.651 72 V HN 0.513 nan 8.190 nan 0.000 0.450 73 A N -0.519 122.270 122.820 -0.052 0.000 1.933 73 A HA -0.246 4.074 4.320 0.000 0.000 0.218 73 A C 2.178 179.745 177.584 -0.028 0.000 1.175 73 A CA 1.901 53.918 52.037 -0.033 0.000 0.628 73 A CB -0.437 18.548 19.000 -0.026 0.000 0.814 73 A HN 0.644 nan 8.150 nan 0.000 0.444 74 E N -0.799 119.381 120.200 -0.033 0.000 2.152 74 E HA -0.102 4.248 4.350 0.000 0.000 0.192 74 E C 2.063 178.649 176.600 -0.024 0.000 0.983 74 E CA 1.164 57.551 56.400 -0.022 0.000 0.818 74 E CB -0.207 29.483 29.700 -0.017 0.000 0.758 74 E HN 0.661 nan 8.360 nan 0.000 0.467 75 M N 0.661 120.239 119.600 -0.037 0.000 2.193 75 M HA -0.111 4.369 4.480 0.000 0.000 0.265 75 M C 1.456 177.741 176.300 -0.025 0.000 1.071 75 M CA 0.959 56.239 55.300 -0.033 0.000 1.140 75 M CB -0.082 32.490 32.600 -0.047 0.000 1.369 75 M HN -0.062 nan 8.290 nan 0.000 0.423 76 D N 0.252 120.636 120.400 -0.027 0.000 2.182 76 D HA -0.120 4.520 4.640 0.000 0.000 0.201 76 D C 1.893 178.184 176.300 -0.015 0.000 0.986 76 D CA 1.438 55.426 54.000 -0.020 0.000 0.847 76 D CB -0.357 40.431 40.800 -0.020 0.000 0.942 76 D HN 0.308 nan 8.370 nan 0.000 0.467 77 T N 0.726 115.272 114.554 -0.014 0.000 2.770 77 T HA -0.004 4.346 4.350 0.000 0.000 0.263 77 T C 2.224 176.919 174.700 -0.008 0.000 1.039 77 T CA 0.393 62.487 62.100 -0.010 0.000 1.142 77 T CB -0.077 68.786 68.868 -0.008 0.000 0.868 77 T HN 0.161 nan 8.240 nan 0.000 0.435 78 I N 0.748 121.313 120.570 -0.008 0.000 2.286 78 I HA -0.131 4.039 4.170 0.000 0.000 0.248 78 I C 2.214 178.327 176.117 -0.007 0.000 1.115 78 I CA 1.326 62.622 61.300 -0.006 0.000 1.392 78 I CB -0.415 37.582 38.000 -0.006 0.000 1.065 78 I HN 0.230 nan 8.210 nan 0.000 0.418 79 I N 0.776 121.341 120.570 -0.009 0.000 2.252 79 I HA -0.229 3.941 4.170 0.000 0.000 0.245 79 I C 2.834 178.947 176.117 -0.007 0.000 1.102 79 I CA 1.137 62.431 61.300 -0.009 0.000 1.385 79 I CB -0.494 37.500 38.000 -0.011 0.000 1.064 79 I HN 0.156 nan 8.210 nan 0.000 0.414 80 A N 0.919 123.735 122.820 -0.008 0.000 1.940 80 A HA -0.225 4.095 4.320 0.000 0.000 0.219 80 A C 2.365 179.946 177.584 -0.005 0.000 1.176 80 A CA 1.645 53.679 52.037 -0.006 0.000 0.631 80 A CB -0.562 18.434 19.000 -0.007 0.000 0.814 80 A HN 0.350 nan 8.150 nan 0.000 0.446 81 M N -0.764 118.833 119.600 -0.005 0.000 2.117 81 M HA -0.081 4.399 4.480 0.000 0.000 0.262 81 M C 2.059 178.357 176.300 -0.003 0.000 1.065 81 M CA 1.450 56.748 55.300 -0.003 0.000 1.114 81 M CB -0.527 32.072 32.600 -0.002 0.000 1.361 81 M HN 0.384 nan 8.290 nan 0.000 0.408 82 I N 0.158 120.726 120.570 -0.004 0.000 2.286 82 I HA -0.286 3.884 4.170 0.000 0.000 0.248 82 I C 1.793 177.907 176.117 -0.005 0.000 1.115 82 I CA 1.074 62.371 61.300 -0.004 0.000 1.392 82 I CB -0.646 37.351 38.000 -0.005 0.000 1.065 82 I HN 0.268 nan 8.210 nan 0.000 0.418 83 D N 1.041 121.438 120.400 -0.005 0.000 2.182 83 D HA -0.132 4.508 4.640 0.000 0.000 0.201 83 D C 2.135 178.432 176.300 -0.004 0.000 0.986 83 D CA 1.492 55.489 54.000 -0.005 0.000 0.847 83 D CB -0.277 40.520 40.800 -0.005 0.000 0.942 83 D HN 0.417 nan 8.370 nan 0.000 0.467 84 G N 0.154 108.952 108.800 -0.004 0.000 2.511 84 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 84 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 84 G C 1.777 176.675 174.900 -0.002 0.000 1.133 84 G CA 0.179 45.277 45.100 -0.003 0.000 0.792 84 G HN 0.218 nan 8.290 nan 0.000 0.539 85 V N 0.352 120.264 119.914 -0.003 0.000 2.488 85 V HA -0.028 4.092 4.120 0.000 0.000 0.246 85 V C 2.672 178.763 176.094 -0.004 0.000 1.046 85 V CA 1.659 63.957 62.300 -0.003 0.000 1.053 85 V CB -0.300 31.521 31.823 -0.004 0.000 0.679 85 V HN 0.389 nan 8.190 nan 0.000 0.458 86 R N 0.830 121.327 120.500 -0.005 0.000 2.073 86 R HA -0.121 4.219 4.340 0.000 0.000 0.234 86 R C 2.338 178.635 176.300 -0.005 0.000 1.134 86 R CA 1.830 57.926 56.100 -0.006 0.000 0.952 86 R CB -0.818 29.478 30.300 -0.007 0.000 0.850 86 R HN 0.491 nan 8.270 nan 0.000 0.433 87 G N -0.017 108.781 108.800 -0.004 0.000 2.479 87 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 87 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 87 G C 1.323 176.222 174.900 -0.002 0.000 1.115 87 G CA 0.864 45.962 45.100 -0.002 0.000 0.757 87 G HN 0.249 nan 8.290 nan 0.000 0.560 88 V N 0.573 120.486 119.914 -0.002 0.000 2.346 88 V HA -0.029 4.091 4.120 0.000 0.000 0.244 88 V C 2.872 178.966 176.094 -0.000 0.000 1.037 88 V CA 1.221 63.521 62.300 -0.000 0.000 1.029 88 V CB -0.329 31.494 31.823 0.000 0.000 0.663 88 V HN 0.343 nan 8.190 nan 0.000 0.454 89 L N -0.116 121.105 121.223 -0.003 0.000 2.017 89 L HA -0.191 4.149 4.340 0.000 0.000 0.208 89 L C 2.393 179.261 176.870 -0.003 0.000 1.073 89 L CA 1.664 56.501 54.840 -0.004 0.000 0.745 89 L CB -0.871 41.182 42.059 -0.009 0.000 0.894 89 L HN 0.330 nan 8.230 nan 0.000 0.432 90 D N 0.374 120.772 120.400 -0.004 0.000 2.123 90 D HA -0.193 4.447 4.640 0.000 0.000 0.196 90 D C 2.512 178.811 176.300 -0.000 0.000 0.992 90 D CA 1.765 55.764 54.000 -0.003 0.000 0.833 90 D CB -0.210 40.589 40.800 -0.003 0.000 0.954 90 D HN 0.274 nan 8.370 nan 0.000 0.455 91 R N 0.700 121.200 120.500 0.000 0.000 2.120 91 R HA -0.007 4.333 4.340 0.000 0.000 0.234 91 R C 2.422 178.725 176.300 0.004 0.000 1.123 91 R CA 1.076 57.177 56.100 0.002 0.000 0.975 91 R CB -1.440 28.861 30.300 0.002 0.000 0.866 91 R HN 0.313 nan 8.270 nan 0.000 0.446 92 L N -0.695 120.531 121.223 0.004 0.000 2.202 92 L HA 0.129 4.469 4.340 0.000 0.000 0.205 92 L C 2.681 179.555 176.870 0.007 0.000 1.083 92 L CA 0.783 55.627 54.840 0.007 0.000 0.790 92 L CB -0.233 41.831 42.059 0.008 0.000 0.942 92 L HN 0.279 nan 8.230 nan 0.000 0.452 93 M N -0.552 119.051 119.600 0.005 0.000 2.700 93 M HA -0.146 4.334 4.480 0.000 0.000 0.249 93 M C 1.589 177.892 176.300 0.005 0.000 1.082 93 M CA 1.262 56.564 55.300 0.004 0.000 1.077 93 M CB -0.174 32.426 32.600 -0.000 0.000 1.477 93 M HN 0.334 nan 8.290 nan 0.000 0.529 94 Q N -0.467 119.335 119.800 0.005 0.000 2.396 94 Q HA 0.123 4.463 4.340 0.000 0.000 0.209 94 Q C 0.822 176.825 176.000 0.006 0.000 0.906 94 Q CA -0.100 55.705 55.803 0.004 0.000 0.927 94 Q CB 0.502 29.242 28.738 0.003 0.000 1.069 94 Q HN 0.412 nan 8.270 nan 0.000 0.523 95 R N 0.914 121.419 120.500 0.007 0.000 2.784 95 R HA 0.060 4.400 4.340 0.000 0.000 0.266 95 R C 1.135 177.441 176.300 0.009 0.000 1.044 95 R CA 0.979 57.084 56.100 0.009 0.000 1.151 95 R CB 0.491 30.797 30.300 0.011 0.000 1.037 95 R HN -0.021 nan 8.270 nan 0.000 0.478 96 K N 1.560 121.966 120.400 0.009 0.000 2.287 96 K HA -0.035 4.285 4.320 0.000 0.000 0.199 96 K C 1.038 177.645 176.600 0.011 0.000 1.061 96 K CA 1.027 57.319 56.287 0.009 0.000 0.976 96 K CB -0.363 32.141 32.500 0.007 0.000 0.898 96 K HN 0.891 nan 8.250 nan 0.000 0.492 97 D N 0.678 121.086 120.400 0.014 0.000 2.358 97 D HA 0.017 4.657 4.640 0.000 0.000 0.241 97 D C 0.203 176.518 176.300 0.024 0.000 1.094 97 D CA -0.083 53.927 54.000 0.018 0.000 0.907 97 D CB -0.756 40.054 40.800 0.017 0.000 0.893 97 D HN 0.456 nan 8.370 nan 0.000 0.528 98 L N 1.487 122.725 121.223 0.024 0.000 2.349 98 L HA 0.203 4.543 4.340 0.000 0.000 0.275 98 L C 0.871 177.761 176.870 0.032 0.000 1.115 98 L CA -0.832 54.028 54.840 0.034 0.000 0.820 98 L CB 0.700 42.778 42.059 0.031 0.000 1.135 98 L HN 0.032 nan 8.230 nan 0.000 0.445 99 D N 2.609 123.041 120.400 0.052 0.000 2.469 99 D HA 0.156 4.796 4.640 0.000 0.000 0.278 99 D C 1.129 177.425 176.300 -0.007 0.000 1.231 99 D CA -0.302 53.722 54.000 0.040 0.000 1.075 99 D CB 0.691 41.555 40.800 0.106 0.000 1.121 99 D HN 0.353 nan 8.370 nan 0.000 0.571 100 I N -1.399 119.094 120.570 -0.129 0.000 2.163 100 I HA -0.186 3.984 4.170 0.000 0.000 0.240 100 I C 2.197 178.175 176.117 -0.231 0.000 1.081 100 I CA 1.002 62.127 61.300 -0.290 0.000 1.353 100 I CB -0.408 37.231 38.000 -0.601 0.000 1.054 100 I HN 0.172 nan 8.210 nan 0.000 0.407 101 F N 1.309 121.289 119.950 0.051 0.000 2.113 101 F HA -0.132 4.395 4.527 0.000 0.000 0.297 101 F C 2.559 178.427 175.800 0.113 0.000 1.103 101 F CA 1.168 59.218 58.000 0.084 0.000 1.248 101 F CB -0.866 38.165 39.000 0.051 0.000 0.999 101 F HN 0.009 nan 8.300 nan 0.000 0.475 102 E N 0.093 120.450 120.200 0.262 0.000 2.085 102 E HA -0.272 4.078 4.350 0.000 0.000 0.194 102 E C 2.543 179.212 176.600 0.115 0.000 0.994 102 E CA 1.439 57.935 56.400 0.159 0.000 0.801 102 E CB -0.462 29.309 29.700 0.118 0.000 0.743 102 E HN 0.588 nan 8.360 nan 0.000 0.453 103 Q N 0.493 120.353 119.800 0.100 0.000 2.167 103 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 103 Q C 1.721 177.779 176.000 0.096 0.000 0.970 103 Q CA 1.691 57.538 55.803 0.072 0.000 0.855 103 Q CB -0.979 27.787 28.738 0.048 0.000 0.911 103 Q HN 0.510 nan 8.270 nan 0.000 0.438 104 Y N 1.447 121.753 120.300 0.010 0.000 2.286 104 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 104 Y C 2.028 177.947 175.900 0.032 0.000 1.124 104 Y CA 1.539 59.647 58.100 0.013 0.000 1.178 104 Y CB 0.183 38.647 38.460 0.007 0.000 1.010 104 Y HN 0.376 nan 8.280 nan 0.000 0.536 105 N N 0.597 119.332 118.700 0.058 0.000 2.120 105 N HA -0.182 4.558 4.740 0.000 0.000 0.188 105 N C 1.917 177.379 175.510 -0.080 0.000 1.024 105 N CA 1.832 54.868 53.050 -0.022 0.000 0.852 105 N CB -0.578 37.955 38.487 0.078 0.000 1.003 105 N HN 0.407 nan 8.380 nan 0.000 0.424 106 L N 1.055 122.255 121.223 -0.038 0.000 2.056 106 L HA -0.099 4.241 4.340 0.000 0.000 0.207 106 L C 2.424 179.248 176.870 -0.076 0.000 1.078 106 L CA 1.010 55.826 54.840 -0.040 0.000 0.749 106 L CB -0.423 41.631 42.059 -0.010 0.000 0.901 106 L HN 0.221 nan 8.230 nan 0.000 0.433 107 E N 0.356 120.493 120.200 -0.106 0.000 2.118 107 E HA -0.248 4.102 4.350 0.000 0.000 0.195 107 E C 2.301 178.801 176.600 -0.167 0.000 0.992 107 E CA 1.289 57.617 56.400 -0.120 0.000 0.804 107 E CB 0.030 29.663 29.700 -0.111 0.000 0.741 107 E HN 0.442 nan 8.360 nan 0.000 0.458 108 M N -0.196 119.245 119.600 -0.265 0.000 2.193 108 M HA -0.024 4.456 4.480 0.000 0.000 0.265 108 M C 2.469 178.695 176.300 -0.123 0.000 1.071 108 M CA 1.105 56.267 55.300 -0.230 0.000 1.140 108 M CB -0.045 32.361 32.600 -0.323 0.000 1.369 108 M HN 0.180 nan 8.290 nan 0.000 0.423 109 A N 0.711 123.471 122.820 -0.101 0.000 1.940 109 A HA -0.213 4.107 4.320 0.000 0.000 0.219 109 A C 2.168 179.725 177.584 -0.045 0.000 1.176 109 A CA 1.976 53.979 52.037 -0.057 0.000 0.631 109 A CB -0.634 18.342 19.000 -0.040 0.000 0.814 109 A HN 0.462 nan 8.150 nan 0.000 0.446 110 K N -0.304 120.067 120.400 -0.049 0.000 2.062 110 K HA -0.132 4.188 4.320 0.000 0.000 0.205 110 K C 2.416 178.995 176.600 -0.034 0.000 1.051 110 K CA 1.680 57.946 56.287 -0.036 0.000 0.941 110 K CB -0.300 32.180 32.500 -0.033 0.000 0.719 110 K HN 0.361 nan 8.250 nan 0.000 0.440 111 K N 0.819 121.192 120.400 -0.046 0.000 2.026 111 K HA -0.126 4.194 4.320 0.000 0.000 0.208 111 K C 2.025 178.607 176.600 -0.030 0.000 1.048 111 K CA 2.129 58.393 56.287 -0.038 0.000 0.929 111 K CB -1.396 31.076 32.500 -0.048 0.000 0.713 111 K HN 0.538 nan 8.250 nan 0.000 0.439 112 S N -0.281 115.398 115.700 -0.035 0.000 2.423 112 S HA 0.031 4.501 4.470 0.000 0.000 0.231 112 S C 2.421 177.011 174.600 -0.018 0.000 1.014 112 S CA 1.088 59.274 58.200 -0.024 0.000 0.965 112 S CB -0.619 62.566 63.200 -0.026 0.000 0.785 112 S HN 0.703 nan 8.310 nan 0.000 0.495 113 G N 1.873 110.661 108.800 -0.020 0.000 2.402 113 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 113 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 113 G C 1.090 175.982 174.900 -0.012 0.000 1.162 113 G CA 0.907 45.999 45.100 -0.014 0.000 0.777 113 G HN 0.492 nan 8.290 nan 0.000 0.539 114 D N 0.820 121.212 120.400 -0.014 0.000 2.097 114 D HA -0.081 4.559 4.640 0.000 0.000 0.195 114 D C 2.541 178.836 176.300 -0.009 0.000 0.989 114 D CA 0.533 54.526 54.000 -0.011 0.000 0.827 114 D CB -0.244 40.548 40.800 -0.012 0.000 0.966 114 D HN 0.367 nan 8.370 nan 0.000 0.456 115 I N 0.324 120.888 120.570 -0.010 0.000 2.226 115 I HA -0.226 3.944 4.170 0.000 0.000 0.245 115 I C 2.338 178.452 176.117 -0.006 0.000 1.100 115 I CA 0.469 61.765 61.300 -0.007 0.000 1.374 115 I CB -0.181 37.815 38.000 -0.007 0.000 1.057 115 I HN 0.016 nan 8.210 nan 0.000 0.413 116 L N 1.148 122.368 121.223 -0.006 0.000 2.012 116 L HA -0.247 4.093 4.340 0.000 0.000 0.210 116 L C 2.481 179.348 176.870 -0.005 0.000 1.073 116 L CA 2.027 56.864 54.840 -0.005 0.000 0.748 116 L CB -0.769 41.288 42.059 -0.004 0.000 0.891 116 L HN 0.258 nan 8.230 nan 0.000 0.431 117 E N -0.708 119.488 120.200 -0.006 0.000 2.110 117 E HA -0.286 4.064 4.350 0.000 0.000 0.193 117 E C 2.438 179.034 176.600 -0.007 0.000 0.988 117 E CA 1.043 57.438 56.400 -0.007 0.000 0.804 117 E CB -0.191 29.505 29.700 -0.007 0.000 0.745 117 E HN 0.478 nan 8.360 nan 0.000 0.458 118 R N 0.356 120.852 120.500 -0.006 0.000 2.081 118 R HA -0.164 4.176 4.340 0.000 0.000 0.235 118 R C 1.519 177.816 176.300 -0.006 0.000 1.131 118 R CA 1.991 58.088 56.100 -0.006 0.000 0.960 118 R CB -0.096 30.201 30.300 -0.005 0.000 0.856 118 R HN 0.178 nan 8.270 nan 0.000 0.436 119 D N 0.562 120.959 120.400 -0.005 0.000 2.178 119 D HA -0.135 4.505 4.640 0.000 0.000 0.201 119 D C 1.964 178.260 176.300 -0.007 0.000 0.980 119 D CA 0.866 54.863 54.000 -0.005 0.000 0.842 119 D CB -0.089 40.709 40.800 -0.004 0.000 0.948 119 D HN 0.289 nan 8.370 nan 0.000 0.472 120 L N 0.585 121.802 121.223 -0.008 0.000 2.005 120 L HA -0.141 4.199 4.340 0.000 0.000 0.207 120 L C 2.346 179.208 176.870 -0.014 0.000 1.072 120 L CA 1.153 55.986 54.840 -0.012 0.000 0.744 120 L CB -0.321 41.731 42.059 -0.011 0.000 0.895 120 L HN -0.031 nan 8.230 nan 0.000 0.433 121 K N -0.196 120.197 120.400 -0.011 0.000 2.103 121 K HA -0.221 4.099 4.320 0.000 0.000 0.207 121 K C 2.365 178.959 176.600 -0.010 0.000 1.048 121 K CA 1.508 57.789 56.287 -0.011 0.000 0.930 121 K CB -0.207 32.287 32.500 -0.009 0.000 0.716 121 K HN 0.039 nan 8.250 nan 0.000 0.444 122 K N 1.426 121.821 120.400 -0.008 0.000 2.097 122 K HA -0.157 4.163 4.320 0.000 0.000 0.205 122 K C 1.953 178.550 176.600 -0.006 0.000 1.050 122 K CA 1.760 58.043 56.287 -0.005 0.000 0.938 122 K CB -0.076 32.422 32.500 -0.004 0.000 0.718 122 K HN 0.284 nan 8.250 nan 0.000 0.442 123 E N 0.907 121.101 120.200 -0.010 0.000 2.106 123 E HA -0.158 4.192 4.350 0.000 0.000 0.192 123 E C 2.043 178.632 176.600 -0.018 0.000 0.984 123 E CA 2.120 58.512 56.400 -0.013 0.000 0.806 123 E CB -0.269 29.421 29.700 -0.017 0.000 0.750 123 E HN 0.686 nan 8.360 nan 0.000 0.458 124 E N -0.449 119.737 120.200 -0.023 0.000 2.072 124 E HA -0.179 4.171 4.350 0.000 0.000 0.191 124 E C 1.947 178.536 176.600 -0.020 0.000 0.985 124 E CA 1.009 57.390 56.400 -0.032 0.000 0.801 124 E CB -0.255 29.426 29.700 -0.032 0.000 0.750 124 E HN 0.327 nan 8.360 nan 0.000 0.452 125 A N 1.727 124.542 122.820 -0.009 0.000 1.908 125 A HA -0.220 4.100 4.320 0.000 0.000 0.218 125 A C 2.240 179.830 177.584 0.010 0.000 1.181 125 A CA 1.641 53.678 52.037 -0.000 0.000 0.627 125 A CB -0.648 18.352 19.000 0.000 0.000 0.818 125 A HN 0.253 nan 8.150 nan 0.000 0.445 126 R N -0.367 120.139 120.500 0.011 0.000 2.105 126 R HA -0.103 4.237 4.340 0.000 0.000 0.239 126 R C 1.887 178.217 176.300 0.050 0.000 1.135 126 R CA 1.730 57.845 56.100 0.025 0.000 0.967 126 R CB -0.364 29.948 30.300 0.019 0.000 0.861 126 R HN 0.347 nan 8.270 nan 0.000 0.442 127 V N 1.296 121.233 119.914 0.040 0.000 2.307 127 V HA -0.226 3.894 4.120 0.000 0.000 0.245 127 V C 2.138 178.295 176.094 0.106 0.000 1.045 127 V CA 1.926 64.268 62.300 0.071 0.000 1.024 127 V CB -0.391 31.390 31.823 -0.070 0.000 0.651 127 V HN 0.363 nan 8.190 nan 0.000 0.449 128 K N 0.600 121.025 120.400 0.043 0.000 2.147 128 K HA -0.172 4.148 4.320 0.000 0.000 0.205 128 K C 2.431 179.071 176.600 0.068 0.000 1.049 128 K CA 1.713 58.031 56.287 0.051 0.000 0.936 128 K CB -0.356 32.155 32.500 0.019 0.000 0.722 128 K HN 0.545 nan 8.250 nan 0.000 0.446 129 K N 1.480 121.915 120.400 0.058 0.000 2.209 129 K HA -0.054 4.266 4.320 0.000 0.000 0.204 129 K C 1.106 177.738 176.600 0.053 0.000 1.048 129 K CA 1.116 57.431 56.287 0.045 0.000 0.940 129 K CB -0.817 31.702 32.500 0.033 0.000 0.729 129 K HN 0.183 nan 8.250 nan 0.000 0.451 130 I N 2.735 123.358 120.570 0.090 0.000 2.455 130 I HA 0.161 4.331 4.170 0.000 0.000 0.303 130 I C 0.916 177.067 176.117 0.056 0.000 1.180 130 I CA -0.368 60.972 61.300 0.067 0.000 1.469 130 I CB -0.655 37.402 38.000 0.096 0.000 1.480 130 I HN 0.545 nan 8.210 nan 0.000 0.669 131 E N 6.188 126.402 120.200 0.024 0.000 2.413 131 E HA 0.363 4.713 4.350 0.000 0.000 0.263 131 E C -0.057 176.537 176.600 -0.010 0.000 1.015 131 E CA -0.171 56.240 56.400 0.019 0.000 0.916 131 E CB 0.941 30.646 29.700 0.009 0.000 0.947 131 E HN 0.494 nan 8.360 nan 0.000 0.440 132 V N 0.000 119.915 119.914 0.002 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 132 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556