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 3mbg_1_A DATA FIRST_RESID 94 DATA SEQUENCE DCPPDREELG RHSWAVLHTL AAYYPDLPTP EQQQDMAQFI HLFSKFYPCE DATA SEQUENCE ECAEDLRKRL ARNHPDTRTR AAFTQWLcHL HNEVNRKLGK PDFDcSKVDE DATA SEQUENCE RWRDGWKDGS CD 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 94 D HA 0.000 nan 4.640 nan 0.000 0.175 94 D C 0.000 176.316 176.300 0.026 0.000 2.045 94 D CA 0.000 54.019 54.000 0.032 0.000 0.868 94 D CB 0.000 40.816 40.800 0.026 0.000 0.688 95 C N 0.890 120.206 119.300 0.027 0.000 2.351 95 C HA 0.630 5.089 4.460 -0.001 0.000 0.359 95 C C -1.727 173.276 174.990 0.021 0.000 1.193 95 C CA -1.301 57.729 59.018 0.020 0.000 2.270 95 C CB 0.589 28.338 27.740 0.016 0.000 2.369 95 C HN 0.184 nan 8.230 nan 0.000 0.553 96 P HA 0.137 nan 4.420 nan 0.000 0.261 96 P C -2.286 175.018 177.300 0.006 0.000 1.183 96 P CA -0.263 62.841 63.100 0.007 0.000 0.761 96 P CB -0.284 31.413 31.700 -0.006 0.000 0.785 97 P HA 0.032 nan 4.420 nan 0.000 0.268 97 P C -0.298 176.988 177.300 -0.023 0.000 1.204 97 P CA -0.055 63.044 63.100 -0.001 0.000 0.768 97 P CB 0.537 32.240 31.700 0.005 0.000 0.842 98 D N 1.629 122.015 120.400 -0.024 0.000 2.414 98 D HA 0.056 4.696 4.640 -0.001 0.000 0.259 98 D C 1.390 177.671 176.300 -0.032 0.000 1.269 98 D CA -0.483 53.501 54.000 -0.026 0.000 1.028 98 D CB 0.409 41.201 40.800 -0.013 0.000 1.093 98 D HN 0.231 nan 8.370 nan 0.000 0.545 99 R N -0.518 119.968 120.500 -0.024 0.000 2.119 99 R HA -0.200 4.139 4.340 -0.001 0.000 0.246 99 R C 1.791 178.107 176.300 0.027 0.000 1.146 99 R CA 1.762 57.857 56.100 -0.008 0.000 0.962 99 R CB -0.066 30.237 30.300 0.005 0.000 0.863 99 R HN 0.480 nan 8.270 nan 0.000 0.442 100 E N 0.078 120.291 120.200 0.023 0.000 2.046 100 E HA -0.217 4.133 4.350 -0.001 0.000 0.190 100 E C 1.833 178.433 176.600 -0.001 0.000 0.982 100 E CA 1.264 57.689 56.400 0.041 0.000 0.800 100 E CB -0.270 29.454 29.700 0.039 0.000 0.756 100 E HN 0.562 nan 8.360 nan 0.000 0.449 101 E N 0.657 120.815 120.200 -0.070 0.000 2.072 101 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 101 E C 2.199 178.582 176.600 -0.362 0.000 0.985 101 E CA 0.521 56.775 56.400 -0.243 0.000 0.801 101 E CB -0.001 29.584 29.700 -0.192 0.000 0.750 101 E HN 0.073 nan 8.360 nan 0.000 0.452 102 L N 0.536 121.681 121.223 -0.130 0.000 2.056 102 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 102 L C 2.194 179.121 176.870 0.096 0.000 1.078 102 L CA 2.355 57.188 54.840 -0.011 0.000 0.749 102 L CB -0.883 41.177 42.059 0.002 0.000 0.901 102 L HN 0.195 nan 8.230 nan 0.000 0.433 103 G N -0.695 108.175 108.800 0.117 0.000 2.459 103 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 103 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 103 G C 1.743 176.752 174.900 0.181 0.000 1.183 103 G CA 0.835 46.028 45.100 0.156 0.000 0.776 103 G HN 0.389 nan 8.290 nan 0.000 0.552 104 R N -0.667 119.955 120.500 0.204 0.000 2.083 104 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 104 R C 2.417 178.940 176.300 0.373 0.000 1.137 104 R CA 1.538 57.826 56.100 0.314 0.000 0.951 104 R CB -0.456 29.973 30.300 0.215 0.000 0.851 104 R HN 0.389 nan 8.270 nan 0.000 0.434 105 H N -0.191 118.984 119.070 0.175 0.000 2.389 105 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 105 H C 2.265 177.633 175.328 0.066 0.000 1.081 105 H CA 1.115 57.243 56.048 0.134 0.000 1.345 105 H CB -0.281 29.551 29.762 0.118 0.000 1.393 105 H HN 0.086 nan 8.280 nan 0.000 0.520 106 S N -0.149 115.634 115.700 0.138 0.000 2.356 106 S HA -0.168 4.301 4.470 -0.001 0.000 0.223 106 S C 2.001 176.403 174.600 -0.331 0.000 1.032 106 S CA 1.085 59.220 58.200 -0.108 0.000 1.005 106 S CB -0.439 62.672 63.200 -0.148 0.000 0.867 106 S HN 0.536 nan 8.310 nan 0.000 0.449 107 W N 1.738 122.912 121.300 -0.210 0.000 2.358 107 W HA -0.087 4.573 4.660 -0.001 0.000 0.303 107 W C 2.752 179.029 176.519 -0.402 0.000 1.208 107 W CA 0.542 57.670 57.345 -0.361 0.000 1.274 107 W CB -0.462 28.892 29.460 -0.177 0.000 1.138 107 W HN 0.289 nan 8.180 nan 0.000 0.515 108 A N 0.093 122.933 122.820 0.033 0.000 1.883 108 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 108 A C 1.986 179.432 177.584 -0.230 0.000 1.186 108 A CA 2.273 54.213 52.037 -0.162 0.000 0.624 108 A CB -1.195 17.962 19.000 0.260 0.000 0.822 108 A HN 0.101 nan 8.150 nan 0.000 0.444 109 V N 0.128 119.971 119.914 -0.118 0.000 2.261 109 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 109 V C 2.602 178.582 176.094 -0.191 0.000 1.047 109 V CA 2.040 64.277 62.300 -0.104 0.000 1.015 109 V CB -0.807 30.992 31.823 -0.040 0.000 0.642 109 V HN 0.573 nan 8.190 nan 0.000 0.446 110 L N -0.905 120.119 121.223 -0.332 0.000 2.017 110 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 110 L C 2.692 179.316 176.870 -0.410 0.000 1.073 110 L CA 1.678 56.291 54.840 -0.378 0.000 0.745 110 L CB -0.952 40.755 42.059 -0.586 0.000 0.894 110 L HN 0.426 nan 8.230 nan 0.000 0.432 111 H N -0.725 118.041 119.070 -0.507 0.000 2.423 111 H HA -0.092 4.463 4.556 -0.001 0.000 0.297 111 H C 2.353 177.392 175.328 -0.482 0.000 1.075 111 H CA 1.797 57.403 56.048 -0.737 0.000 1.342 111 H CB -0.333 28.401 29.762 -1.714 0.000 1.395 111 H HN 0.328 nan 8.280 nan 0.000 0.530 112 T N 1.336 115.747 114.554 -0.239 0.000 2.777 112 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 112 T C 2.288 177.082 174.700 0.157 0.000 1.040 112 T CA 0.601 62.749 62.100 0.080 0.000 1.141 112 T CB -0.279 68.678 68.868 0.148 0.000 0.868 112 T HN 0.030 nan 8.240 nan 0.000 0.444 113 L N 1.200 122.455 121.223 0.054 0.000 2.042 113 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 113 L C 2.781 179.759 176.870 0.180 0.000 1.076 113 L CA 1.587 56.481 54.840 0.091 0.000 0.749 113 L CB -1.014 41.029 42.059 -0.027 0.000 0.893 113 L HN 0.242 nan 8.230 nan 0.000 0.432 114 A N -0.820 122.054 122.820 0.089 0.000 1.902 114 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 114 A C 2.462 180.127 177.584 0.135 0.000 1.181 114 A CA 1.657 53.749 52.037 0.092 0.000 0.623 114 A CB -0.938 17.849 19.000 -0.356 0.000 0.818 114 A HN 0.386 nan 8.150 nan 0.000 0.443 115 A N -2.121 120.718 122.820 0.032 0.000 2.019 115 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 115 A C 1.706 179.113 177.584 -0.296 0.000 1.164 115 A CA 1.440 53.402 52.037 -0.124 0.000 0.644 115 A CB -0.550 18.343 19.000 -0.179 0.000 0.805 115 A HN 0.603 nan 8.150 nan 0.000 0.449 116 Y N -3.004 117.383 120.300 0.145 0.000 2.531 116 Y HA 0.258 4.807 4.550 -0.002 0.000 0.249 116 Y C 0.468 176.459 175.900 0.151 0.000 1.168 116 Y CA -1.265 56.907 58.100 0.119 0.000 1.226 116 Y CB -0.321 38.185 38.460 0.077 0.000 1.177 116 Y HN 0.366 nan 8.280 nan 0.000 0.527 117 Y N 3.159 123.559 120.300 0.167 0.000 2.550 117 Y HA 0.229 4.778 4.550 -0.001 0.000 0.343 117 Y C -2.303 173.653 175.900 0.093 0.000 1.245 117 Y CA -3.060 55.117 58.100 0.128 0.000 1.462 117 Y CB 0.432 39.010 38.460 0.196 0.000 1.340 117 Y HN -0.063 nan 8.280 nan 0.000 0.604 118 P HA -0.014 nan 4.420 nan 0.000 0.269 118 P C -0.039 177.130 177.300 -0.218 0.000 1.209 118 P CA 0.225 63.138 63.100 -0.312 0.000 0.776 118 P CB 0.713 32.187 31.700 -0.376 0.000 0.876 119 D N 1.230 121.584 120.400 -0.078 0.000 2.219 119 D HA -0.054 4.585 4.640 -0.001 0.000 0.205 119 D C 0.580 176.851 176.300 -0.047 0.000 0.970 119 D CA 1.474 55.461 54.000 -0.023 0.000 0.851 119 D CB 0.184 40.984 40.800 0.000 0.000 0.943 119 D HN 0.323 nan 8.370 nan 0.000 0.488 120 L N 2.115 123.283 121.223 -0.091 0.000 2.556 120 L HA 0.263 4.602 4.340 -0.001 0.000 0.243 120 L C -2.365 174.427 176.870 -0.129 0.000 1.331 120 L CA -1.433 53.359 54.840 -0.080 0.000 0.927 120 L CB 1.790 43.820 42.059 -0.048 0.000 1.219 120 L HN -0.221 nan 8.230 nan 0.000 0.490 121 P HA 0.125 nan 4.420 nan 0.000 0.275 121 P C 0.176 177.407 177.300 -0.116 0.000 1.228 121 P CA -0.103 62.848 63.100 -0.248 0.000 0.786 121 P CB 0.846 32.303 31.700 -0.405 0.000 0.927 122 T N -0.339 114.158 114.554 -0.095 0.000 2.802 122 T HA 0.128 4.478 4.350 -0.001 0.000 0.305 122 T C -1.711 172.969 174.700 -0.033 0.000 1.053 122 T CA -1.210 60.859 62.100 -0.052 0.000 1.058 122 T CB -0.452 68.389 68.868 -0.044 0.000 0.988 122 T HN 0.180 nan 8.240 nan 0.000 0.539 123 P HA -0.128 nan 4.420 nan 0.000 0.216 123 P C 1.457 178.752 177.300 -0.009 0.000 1.150 123 P CA 1.268 64.360 63.100 -0.014 0.000 0.843 123 P CB 0.071 31.763 31.700 -0.014 0.000 0.787 124 E N -0.280 119.914 120.200 -0.010 0.000 2.047 124 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 124 E C 2.023 178.626 176.600 0.006 0.000 0.987 124 E CA 1.018 57.416 56.400 -0.004 0.000 0.799 124 E CB -0.291 29.406 29.700 -0.006 0.000 0.752 124 E HN 0.250 nan 8.360 nan 0.000 0.449 125 Q N 0.072 119.872 119.800 0.001 0.000 2.096 125 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 125 Q C 2.308 178.366 176.000 0.098 0.000 0.982 125 Q CA 1.837 57.659 55.803 0.031 0.000 0.850 125 Q CB -0.060 28.650 28.738 -0.047 0.000 0.901 125 Q HN 0.409 nan 8.270 nan 0.000 0.422 126 Q N 0.305 120.144 119.800 0.066 0.000 2.084 126 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 126 Q C 2.095 178.079 176.000 -0.026 0.000 0.978 126 Q CA 1.342 57.175 55.803 0.051 0.000 0.844 126 Q CB -0.039 28.713 28.738 0.022 0.000 0.898 126 Q HN 0.437 nan 8.270 nan 0.000 0.426 127 Q N 0.440 120.233 119.800 -0.011 0.000 2.046 127 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 127 Q C 1.612 177.615 176.000 0.004 0.000 0.975 127 Q CA 1.271 57.067 55.803 -0.011 0.000 0.836 127 Q CB 0.037 28.773 28.738 -0.002 0.000 0.896 127 Q HN 0.327 nan 8.270 nan 0.000 0.428 128 D N 0.274 120.685 120.400 0.018 0.000 2.123 128 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 128 D C 1.713 178.040 176.300 0.045 0.000 0.992 128 D CA 1.146 55.172 54.000 0.044 0.000 0.833 128 D CB -0.083 40.742 40.800 0.041 0.000 0.954 128 D HN 0.116 nan 8.370 nan 0.000 0.455 129 M N 0.650 120.226 119.600 -0.040 0.000 2.175 129 M HA 0.040 4.520 4.480 -0.001 0.000 0.264 129 M C 1.843 178.039 176.300 -0.173 0.000 1.063 129 M CA 1.238 56.432 55.300 -0.176 0.000 1.119 129 M CB -0.445 31.805 32.600 -0.585 0.000 1.377 129 M HN -0.034 nan 8.290 nan 0.000 0.415 130 A N -0.536 122.169 122.820 -0.192 0.000 1.902 130 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 130 A C 2.113 179.748 177.584 0.085 0.000 1.181 130 A CA 2.058 54.022 52.037 -0.122 0.000 0.623 130 A CB -0.963 17.995 19.000 -0.070 0.000 0.818 130 A HN 0.623 nan 8.150 nan 0.000 0.443 131 Q N -1.154 118.721 119.800 0.125 0.000 2.124 131 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 131 Q C 1.681 177.794 176.000 0.189 0.000 0.977 131 Q CA 1.999 57.907 55.803 0.176 0.000 0.850 131 Q CB -0.599 28.212 28.738 0.123 0.000 0.901 131 Q HN 0.610 nan 8.270 nan 0.000 0.429 132 F N 0.090 120.066 119.950 0.042 0.000 2.095 132 F HA -0.228 4.298 4.527 -0.001 0.000 0.298 132 F C 1.626 177.483 175.800 0.094 0.000 1.104 132 F CA 1.418 59.457 58.000 0.065 0.000 1.232 132 F CB -0.254 38.758 39.000 0.021 0.000 0.987 132 F HN 0.123 nan 8.300 nan 0.000 0.475 133 I N 0.063 120.643 120.570 0.016 0.000 2.179 133 I HA -0.306 3.863 4.170 -0.001 0.000 0.242 133 I C 2.579 178.642 176.117 -0.090 0.000 1.088 133 I CA 1.552 62.808 61.300 -0.073 0.000 1.357 133 I CB -1.721 36.280 38.000 0.002 0.000 1.051 133 I HN 0.269 nan 8.210 nan 0.000 0.409 134 H N 0.809 119.884 119.070 0.008 0.000 2.319 134 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 134 H C 2.483 177.775 175.328 -0.059 0.000 1.092 134 H CA 1.407 57.450 56.048 -0.008 0.000 1.302 134 H CB -0.324 29.441 29.762 0.005 0.000 1.373 134 H HN 0.291 nan 8.280 nan 0.000 0.497 135 L N -0.473 120.786 121.223 0.060 0.000 2.046 135 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 135 L C 2.553 179.404 176.870 -0.032 0.000 1.077 135 L CA 0.905 55.745 54.840 0.001 0.000 0.747 135 L CB -0.555 41.567 42.059 0.105 0.000 0.896 135 L HN 0.098 nan 8.230 nan 0.000 0.432 136 F N 1.283 121.078 119.950 -0.258 0.000 2.120 136 F HA -0.337 4.190 4.527 -0.001 0.000 0.300 136 F C 2.903 178.615 175.800 -0.147 0.000 1.095 136 F CA 1.828 59.676 58.000 -0.253 0.000 1.249 136 F CB -0.298 38.425 39.000 -0.461 0.000 0.995 136 F HN 0.165 nan 8.300 nan 0.000 0.480 137 S N -0.521 115.141 115.700 -0.064 0.000 2.442 137 S HA -0.192 4.278 4.470 -0.001 0.000 0.236 137 S C 1.884 176.371 174.600 -0.188 0.000 1.007 137 S CA 1.174 59.315 58.200 -0.098 0.000 0.965 137 S CB -0.611 62.582 63.200 -0.011 0.000 0.773 137 S HN 0.539 nan 8.310 nan 0.000 0.504 138 K N -0.505 119.706 120.400 -0.315 0.000 2.186 138 K HA 0.160 4.479 4.320 -0.001 0.000 0.202 138 K C 0.738 176.981 176.600 -0.595 0.000 1.052 138 K CA 0.924 56.894 56.287 -0.527 0.000 0.965 138 K CB -0.107 31.903 32.500 -0.816 0.000 0.746 138 K HN 0.468 nan 8.250 nan 0.000 0.457 139 F N -1.002 118.827 119.950 -0.201 0.000 2.706 139 F HA 0.126 4.652 4.527 -0.001 0.000 0.308 139 F C 0.474 176.100 175.800 -0.289 0.000 1.095 139 F CA -1.048 56.822 58.000 -0.217 0.000 1.244 139 F CB -0.224 38.661 39.000 -0.193 0.000 1.063 139 F HN -0.102 nan 8.300 nan 0.000 0.582 140 Y N 4.903 124.924 120.300 -0.465 0.000 2.729 140 Y HA 0.108 4.657 4.550 -0.001 0.000 0.331 140 Y C -1.644 174.101 175.900 -0.259 0.000 1.208 140 Y CA -2.950 54.819 58.100 -0.552 0.000 1.521 140 Y CB 0.557 38.594 38.460 -0.705 0.000 1.233 140 Y HN -0.079 nan 8.280 nan 0.000 0.539 141 P HA 0.011 nan 4.420 nan 0.000 0.245 141 P C 0.044 177.114 177.300 -0.384 0.000 1.212 141 P CA 0.306 63.186 63.100 -0.366 0.000 0.774 141 P CB -0.190 31.346 31.700 -0.273 0.000 0.999 142 C N 1.682 120.616 119.300 -0.610 0.000 2.492 142 C HA 0.130 4.589 4.460 -0.001 0.000 0.362 142 C C 1.939 176.830 174.990 -0.166 0.000 1.207 142 C CA -0.191 58.624 59.018 -0.338 0.000 1.626 142 C CB -1.489 26.065 27.740 -0.311 0.000 2.239 142 C HN 0.292 nan 8.230 nan 0.000 0.547 143 E N 1.918 122.051 120.200 -0.112 0.000 2.072 143 E HA -0.223 4.126 4.350 -0.001 0.000 0.191 143 E C 1.989 178.572 176.600 -0.029 0.000 0.985 143 E CA 1.446 57.806 56.400 -0.067 0.000 0.801 143 E CB -0.052 29.613 29.700 -0.058 0.000 0.750 143 E HN 0.925 nan 8.360 nan 0.000 0.452 144 E N 0.701 120.891 120.200 -0.017 0.000 2.085 144 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 144 E C 2.061 178.681 176.600 0.033 0.000 0.994 144 E CA 1.508 57.912 56.400 0.007 0.000 0.801 144 E CB -0.033 29.673 29.700 0.010 0.000 0.743 144 E HN 0.256 nan 8.360 nan 0.000 0.453 145 C N 0.602 119.938 119.300 0.060 0.000 2.432 145 C HA -0.008 4.452 4.460 -0.001 0.000 0.277 145 C C 2.937 177.994 174.990 0.111 0.000 1.249 145 C CA 0.878 59.972 59.018 0.126 0.000 1.725 145 C CB -1.184 26.723 27.740 0.279 0.000 2.028 145 C HN 0.636 nan 8.230 nan 0.000 0.477 146 A N 0.768 123.652 122.820 0.108 0.000 1.902 146 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 146 A C 1.989 179.577 177.584 0.007 0.000 1.181 146 A CA 1.821 53.888 52.037 0.049 0.000 0.623 146 A CB -0.627 18.373 19.000 0.001 0.000 0.818 146 A HN 0.710 nan 8.150 nan 0.000 0.443 147 E N -0.473 119.729 120.200 0.003 0.000 2.058 147 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 147 E C 1.790 178.396 176.600 0.011 0.000 0.997 147 E CA 1.445 57.844 56.400 -0.001 0.000 0.801 147 E CB -0.258 29.440 29.700 -0.002 0.000 0.746 147 E HN 0.769 nan 8.360 nan 0.000 0.450 148 D N 0.183 120.596 120.400 0.022 0.000 2.116 148 D HA -0.202 4.437 4.640 -0.001 0.000 0.193 148 D C 1.936 178.252 176.300 0.027 0.000 0.998 148 D CA 0.932 54.949 54.000 0.028 0.000 0.836 148 D CB -0.008 40.817 40.800 0.042 0.000 0.951 148 D HN 0.034 nan 8.370 nan 0.000 0.449 149 L N 0.712 121.950 121.223 0.024 0.000 2.017 149 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 149 L C 2.195 179.078 176.870 0.022 0.000 1.073 149 L CA 1.641 56.491 54.840 0.018 0.000 0.745 149 L CB -0.452 41.605 42.059 -0.004 0.000 0.894 149 L HN -0.021 nan 8.230 nan 0.000 0.432 150 R N -0.699 119.810 120.500 0.016 0.000 2.096 150 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 150 R C 2.188 178.504 176.300 0.025 0.000 1.127 150 R CA 1.213 57.327 56.100 0.024 0.000 0.968 150 R CB -0.288 30.015 30.300 0.004 0.000 0.861 150 R HN 0.210 nan 8.270 nan 0.000 0.440 151 K N 0.735 121.147 120.400 0.020 0.000 2.026 151 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 151 K C 2.039 178.653 176.600 0.023 0.000 1.048 151 K CA 1.456 57.755 56.287 0.021 0.000 0.929 151 K CB -0.257 32.255 32.500 0.020 0.000 0.713 151 K HN 0.126 nan 8.250 nan 0.000 0.439 152 R N 0.137 120.653 120.500 0.027 0.000 2.073 152 R HA -0.035 4.304 4.340 -0.001 0.000 0.234 152 R C 2.320 178.639 176.300 0.032 0.000 1.134 152 R CA 1.389 57.510 56.100 0.035 0.000 0.952 152 R CB -0.507 29.814 30.300 0.034 0.000 0.850 152 R HN 0.148 nan 8.270 nan 0.000 0.433 153 L N 0.131 121.368 121.223 0.024 0.000 2.201 153 L HA -0.055 4.284 4.340 -0.001 0.000 0.212 153 L C 2.626 179.358 176.870 -0.231 0.000 1.105 153 L CA 0.705 55.527 54.840 -0.029 0.000 0.775 153 L CB -0.569 41.495 42.059 0.007 0.000 0.913 153 L HN 0.229 nan 8.230 nan 0.000 0.440 154 A N 0.143 122.910 122.820 -0.089 0.000 1.978 154 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 154 A C 2.493 180.044 177.584 -0.054 0.000 1.170 154 A CA 1.773 53.777 52.037 -0.056 0.000 0.636 154 A CB -0.400 18.616 19.000 0.028 0.000 0.810 154 A HN 0.354 nan 8.150 nan 0.000 0.448 155 R N -1.391 119.088 120.500 -0.036 0.000 2.123 155 R HA 0.020 4.360 4.340 -0.001 0.000 0.209 155 R C 0.077 176.425 176.300 0.080 0.000 1.078 155 R CA 0.606 56.739 56.100 0.055 0.000 1.028 155 R CB 0.070 30.414 30.300 0.073 0.000 0.939 155 R HN 0.470 nan 8.270 nan 0.000 0.463 156 N N 1.374 120.100 118.700 0.043 0.000 2.801 156 N HA 0.022 4.762 4.740 -0.001 0.000 0.235 156 N C -1.342 174.290 175.510 0.203 0.000 1.069 156 N CA -0.130 53.041 53.050 0.202 0.000 0.946 156 N CB 0.105 38.745 38.487 0.255 0.000 1.212 156 N HN 0.150 nan 8.380 nan 0.000 0.509 157 H N 1.905 121.106 119.070 0.219 0.000 2.707 157 H HA 0.197 4.752 4.556 -0.001 0.000 0.359 157 H C -2.007 173.193 175.328 -0.213 0.000 1.113 157 H CA -1.169 54.936 56.048 0.095 0.000 1.422 157 H CB 0.525 30.337 29.762 0.084 0.000 1.443 157 H HN 0.429 nan 8.280 nan 0.000 0.591 158 P HA -0.100 nan 4.420 nan 0.000 0.264 158 P C -0.006 176.692 177.300 -1.003 0.000 1.193 158 P CA 0.253 62.417 63.100 -1.559 0.000 0.763 158 P CB 0.406 31.493 31.700 -1.022 0.000 0.810 159 D N 2.487 122.195 120.400 -1.154 0.000 2.411 159 D HA 0.102 4.741 4.640 -0.001 0.000 0.225 159 D C 0.435 176.600 176.300 -0.225 0.000 1.156 159 D CA -0.095 53.682 54.000 -0.371 0.000 0.874 159 D CB 0.098 40.855 40.800 -0.070 0.000 1.034 159 D HN 0.251 nan 8.370 nan 0.000 0.502 160 T N 0.690 115.073 114.554 -0.285 0.000 3.174 160 T HA 0.147 4.497 4.350 -0.001 0.000 0.269 160 T C 1.512 176.217 174.700 0.009 0.000 1.017 160 T CA -0.476 61.404 62.100 -0.367 0.000 0.899 160 T CB 0.219 68.717 68.868 -0.617 0.000 1.077 160 T HN 0.279 nan 8.240 nan 0.000 0.552 161 R N 2.014 122.539 120.500 0.041 0.000 2.081 161 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 161 R C 0.763 177.142 176.300 0.133 0.000 1.131 161 R CA 1.809 57.954 56.100 0.075 0.000 0.960 161 R CB -0.188 30.143 30.300 0.051 0.000 0.856 161 R HN 0.613 nan 8.270 nan 0.000 0.436 162 T N -4.679 109.995 114.554 0.199 0.000 2.841 162 T HA 0.252 4.601 4.350 -0.001 0.000 0.296 162 T C 0.410 175.337 174.700 0.378 0.000 1.166 162 T CA -0.974 61.258 62.100 0.220 0.000 1.007 162 T CB 1.579 70.524 68.868 0.129 0.000 1.253 162 T HN 0.118 nan 8.240 nan 0.000 0.511 163 R N 0.235 120.946 120.500 0.351 0.000 2.113 163 R HA -0.168 4.171 4.340 -0.001 0.000 0.244 163 R C 2.445 178.911 176.300 0.277 0.000 1.142 163 R CA 2.170 58.510 56.100 0.400 0.000 0.953 163 R CB -1.078 29.360 30.300 0.231 0.000 0.860 163 R HN 0.813 nan 8.270 nan 0.000 0.438 164 A N 0.488 123.420 122.820 0.186 0.000 1.883 164 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 164 A C 2.366 180.055 177.584 0.175 0.000 1.186 164 A CA 1.935 54.059 52.037 0.145 0.000 0.624 164 A CB -0.843 18.220 19.000 0.105 0.000 0.822 164 A HN 0.577 nan 8.150 nan 0.000 0.444 165 A N -1.311 121.630 122.820 0.201 0.000 1.877 165 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 165 A C 2.074 179.852 177.584 0.322 0.000 1.186 165 A CA 1.750 53.920 52.037 0.223 0.000 0.620 165 A CB -0.720 18.393 19.000 0.188 0.000 0.822 165 A HN 0.647 nan 8.150 nan 0.000 0.443 166 F N 2.083 122.119 119.950 0.143 0.000 2.113 166 F HA -0.140 4.386 4.527 -0.001 0.000 0.297 166 F C 2.762 178.690 175.800 0.213 0.000 1.103 166 F CA 2.193 60.267 58.000 0.123 0.000 1.248 166 F CB -1.035 37.910 39.000 -0.091 0.000 0.999 166 F HN 0.364 nan 8.300 nan 0.000 0.475 167 T N -1.492 113.098 114.554 0.059 0.000 2.720 167 T HA -0.248 4.101 4.350 -0.001 0.000 0.268 167 T C 1.850 176.582 174.700 0.054 0.000 1.037 167 T CA 1.471 63.558 62.100 -0.021 0.000 1.144 167 T CB -0.595 68.304 68.868 0.052 0.000 0.864 167 T HN 0.270 nan 8.240 nan 0.000 0.444 168 Q N -0.160 119.717 119.800 0.128 0.000 2.046 168 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 168 Q C 1.936 178.035 176.000 0.165 0.000 0.975 168 Q CA 1.598 57.485 55.803 0.140 0.000 0.836 168 Q CB -0.757 28.068 28.738 0.145 0.000 0.896 168 Q HN 0.826 nan 8.270 nan 0.000 0.428 169 W N 1.343 122.682 121.300 0.064 0.000 2.317 169 W HA -0.259 4.400 4.660 -0.001 0.000 0.318 169 W C 1.981 178.544 176.519 0.074 0.000 1.227 169 W CA 1.650 59.051 57.345 0.093 0.000 1.269 169 W CB -0.454 29.094 29.460 0.148 0.000 1.155 169 W HN 0.205 nan 8.180 nan 0.000 0.484 170 L N 0.557 121.802 121.223 0.038 0.000 2.093 170 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 170 L C 2.508 179.321 176.870 -0.096 0.000 1.085 170 L CA 2.254 56.980 54.840 -0.191 0.000 0.755 170 L CB -1.511 40.393 42.059 -0.259 0.000 0.904 170 L HN 0.322 nan 8.230 nan 0.000 0.435 171 c N -0.815 117.790 118.600 0.009 0.000 2.429 171 c HA -0.209 4.360 4.570 -0.001 0.000 0.277 171 c C 2.882 176.936 174.090 -0.061 0.000 1.262 171 c CA 1.172 57.509 56.329 0.013 0.000 1.733 171 c CB -0.949 41.594 42.510 0.055 0.000 2.010 171 c HN 0.827 nan 8.230 nan 0.000 0.483 172 H N -0.035 118.946 119.070 -0.148 0.000 2.353 172 H HA -0.108 4.447 4.556 -0.001 0.000 0.300 172 H C 1.951 177.135 175.328 -0.240 0.000 1.090 172 H CA 2.189 58.133 56.048 -0.172 0.000 1.327 172 H CB -0.448 29.209 29.762 -0.175 0.000 1.383 172 H HN 0.407 nan 8.280 nan 0.000 0.508 173 L N 0.038 121.013 121.223 -0.413 0.000 2.013 173 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 173 L C 2.379 179.109 176.870 -0.234 0.000 1.073 173 L CA 2.481 57.075 54.840 -0.409 0.000 0.753 173 L CB -1.094 40.603 42.059 -0.603 0.000 0.890 173 L HN 0.525 nan 8.230 nan 0.000 0.432 174 H N -0.920 117.897 119.070 -0.422 0.000 2.352 174 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 174 H C 2.081 177.127 175.328 -0.470 0.000 1.097 174 H CA 1.796 57.396 56.048 -0.747 0.000 1.311 174 H CB 0.110 29.218 29.762 -1.090 0.000 1.377 174 H HN 0.548 nan 8.280 nan 0.000 0.504 175 N N -0.260 118.280 118.700 -0.267 0.000 2.166 175 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 175 N C 1.674 177.053 175.510 -0.218 0.000 1.019 175 N CA 0.742 53.643 53.050 -0.248 0.000 0.856 175 N CB 0.143 38.486 38.487 -0.240 0.000 0.993 175 N HN 0.402 nan 8.380 nan 0.000 0.426 176 E N 0.600 120.625 120.200 -0.293 0.000 2.085 176 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 176 E C 2.152 178.713 176.600 -0.064 0.000 0.994 176 E CA 0.858 57.147 56.400 -0.186 0.000 0.801 176 E CB -0.264 29.318 29.700 -0.198 0.000 0.743 176 E HN 0.228 nan 8.360 nan 0.000 0.453 177 V N 2.341 122.246 119.914 -0.015 0.000 2.358 177 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 177 V C 1.981 178.113 176.094 0.063 0.000 1.047 177 V CA 1.541 63.886 62.300 0.075 0.000 1.035 177 V CB -0.580 31.370 31.823 0.213 0.000 0.658 177 V HN 0.172 nan 8.190 nan 0.000 0.452 178 N N 0.593 119.310 118.700 0.029 0.000 2.061 178 N HA -0.195 4.544 4.740 -0.001 0.000 0.193 178 N C 1.974 177.481 175.510 -0.005 0.000 1.030 178 N CA 1.643 54.695 53.050 0.002 0.000 0.856 178 N CB -0.377 38.065 38.487 -0.074 0.000 1.023 178 N HN 0.484 nan 8.380 nan 0.000 0.424 179 R N 0.896 121.380 120.500 -0.026 0.000 2.081 179 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 179 R C 2.173 178.472 176.300 -0.001 0.000 1.131 179 R CA 1.104 57.191 56.100 -0.021 0.000 0.960 179 R CB -0.195 30.083 30.300 -0.037 0.000 0.856 179 R HN 0.269 nan 8.270 nan 0.000 0.436 180 K N 1.093 121.498 120.400 0.008 0.000 2.103 180 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 180 K C 1.404 178.021 176.600 0.028 0.000 1.048 180 K CA 1.327 57.626 56.287 0.021 0.000 0.930 180 K CB 0.013 32.532 32.500 0.032 0.000 0.716 180 K HN 0.187 nan 8.250 nan 0.000 0.444 181 L N -0.011 121.234 121.223 0.037 0.000 2.611 181 L HA 0.191 4.530 4.340 -0.001 0.000 0.229 181 L C 0.801 177.689 176.870 0.030 0.000 1.137 181 L CA 0.265 55.131 54.840 0.043 0.000 0.901 181 L CB 0.354 42.454 42.059 0.067 0.000 1.098 181 L HN 0.501 nan 8.230 nan 0.000 0.456 182 G N 0.912 109.723 108.800 0.018 0.000 2.198 182 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.257 182 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.257 182 G C 0.140 175.044 174.900 0.007 0.000 1.042 182 G CA 0.138 45.244 45.100 0.010 0.000 0.791 182 G HN 0.393 nan 8.290 nan 0.000 0.502 183 K N 0.739 121.143 120.400 0.006 0.000 2.098 183 K HA 0.538 4.857 4.320 -0.001 0.000 0.258 183 K C -1.965 174.625 176.600 -0.017 0.000 0.973 183 K CA -1.843 54.444 56.287 0.000 0.000 0.898 183 K CB 1.615 34.120 32.500 0.008 0.000 1.057 183 K HN 0.084 nan 8.250 nan 0.000 0.447 184 P HA 0.029 nan 4.420 nan 0.000 0.272 184 P C -0.838 176.437 177.300 -0.043 0.000 1.223 184 P CA -0.211 62.869 63.100 -0.033 0.000 0.784 184 P CB 0.459 32.137 31.700 -0.036 0.000 0.923 185 D N 0.658 121.029 120.400 -0.049 0.000 2.455 185 D HA 0.108 4.748 4.640 -0.001 0.000 0.241 185 D C -0.320 175.961 176.300 -0.032 0.000 1.138 185 D CA 0.226 54.196 54.000 -0.050 0.000 0.877 185 D CB -0.187 40.583 40.800 -0.050 0.000 1.187 185 D HN 0.192 nan 8.370 nan 0.000 0.451 186 F N 2.046 121.889 119.950 -0.179 0.000 2.412 186 F HA 0.116 4.642 4.527 -0.001 0.000 0.348 186 F C 0.550 176.287 175.800 -0.106 0.000 1.102 186 F CA -0.829 57.074 58.000 -0.161 0.000 1.196 186 F CB 0.820 39.673 39.000 -0.245 0.000 1.144 186 F HN 0.115 nan 8.300 nan 0.000 0.541 187 D N 5.253 125.227 120.400 -0.711 0.000 2.342 187 D HA 0.041 4.680 4.640 -0.001 0.000 0.260 187 D C 0.692 176.836 176.300 -0.259 0.000 1.278 187 D CA -0.045 53.708 54.000 -0.413 0.000 0.910 187 D CB 0.437 41.004 40.800 -0.388 0.000 1.079 187 D HN 0.661 nan 8.370 nan 0.000 0.496 188 c N 2.234 120.846 118.600 0.020 0.000 2.432 188 c HA -0.112 4.457 4.570 -0.001 0.000 0.282 188 c C 2.630 176.783 174.090 0.105 0.000 1.388 188 c CA 0.970 57.394 56.329 0.159 0.000 1.777 188 c CB -1.362 41.227 42.510 0.132 0.000 1.882 188 c HN 0.780 nan 8.230 nan 0.000 0.520 189 S N 0.628 116.345 115.700 0.030 0.000 2.500 189 S HA -0.082 4.387 4.470 -0.001 0.000 0.239 189 S C 1.344 175.968 174.600 0.040 0.000 0.989 189 S CA 1.116 59.333 58.200 0.028 0.000 0.951 189 S CB -0.288 62.913 63.200 0.001 0.000 0.759 189 S HN 0.615 nan 8.310 nan 0.000 0.523 190 K N 0.887 121.312 120.400 0.042 0.000 2.397 190 K HA 0.329 4.648 4.320 -0.001 0.000 0.202 190 K C 1.520 178.232 176.600 0.186 0.000 1.022 190 K CA 0.107 56.450 56.287 0.093 0.000 1.141 190 K CB 0.111 32.648 32.500 0.063 0.000 0.857 190 K HN 0.326 nan 8.250 nan 0.000 0.514 191 V N 1.695 121.751 119.914 0.237 0.000 2.427 191 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 191 V C 1.316 177.466 176.094 0.093 0.000 1.051 191 V CA 1.987 64.437 62.300 0.249 0.000 1.048 191 V CB -0.025 31.919 31.823 0.202 0.000 0.666 191 V HN 0.218 nan 8.190 nan 0.000 0.456 192 D N -0.264 120.152 120.400 0.026 0.000 2.144 192 D HA -0.149 4.490 4.640 -0.001 0.000 0.200 192 D C 2.189 178.392 176.300 -0.162 0.000 0.978 192 D CA 1.437 55.408 54.000 -0.049 0.000 0.833 192 D CB -0.121 40.656 40.800 -0.038 0.000 0.961 192 D HN 0.626 nan 8.370 nan 0.000 0.470 193 E N 0.186 120.251 120.200 -0.224 0.000 2.077 193 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 193 E C 2.115 178.173 176.600 -0.903 0.000 0.989 193 E CA 0.868 56.986 56.400 -0.471 0.000 0.800 193 E CB 0.071 29.542 29.700 -0.380 0.000 0.746 193 E HN -0.013 nan 8.360 nan 0.000 0.452 194 R N -0.015 119.943 120.500 -0.902 0.000 2.090 194 R HA -0.105 4.234 4.340 -0.001 0.000 0.228 194 R C 0.977 176.681 176.300 -0.993 0.000 1.110 194 R CA 1.463 56.864 56.100 -1.166 0.000 0.973 194 R CB -0.281 29.504 30.300 -0.859 0.000 0.869 194 R HN 0.241 nan 8.270 nan 0.000 0.440 195 W N -1.612 119.525 121.300 -0.271 0.000 2.870 195 W HA 0.426 5.086 4.660 -0.000 0.000 0.358 195 W C 1.930 178.364 176.519 -0.142 0.000 1.043 195 W CA -0.635 56.615 57.345 -0.159 0.000 1.692 195 W CB 0.588 29.975 29.460 -0.121 0.000 1.100 195 W HN 0.061 nan 8.180 nan 0.000 0.557 196 R N -0.549 119.920 120.500 -0.052 0.000 3.372 196 R HA 0.025 4.364 4.340 -0.001 0.000 0.150 196 R C 1.049 177.312 176.300 -0.061 0.000 0.739 196 R CA 0.651 56.691 56.100 -0.101 0.000 1.041 196 R CB -0.053 30.079 30.300 -0.279 0.000 1.530 196 R HN -0.127 nan 8.270 nan 0.000 0.534 197 D N 0.050 120.375 120.400 -0.124 0.000 2.327 197 D HA 0.186 4.825 4.640 -0.001 0.000 0.205 197 D C 0.569 176.789 176.300 -0.133 0.000 0.989 197 D CA 1.289 55.231 54.000 -0.096 0.000 0.873 197 D CB 0.895 41.645 40.800 -0.083 0.000 0.955 197 D HN 0.497 nan 8.370 nan 0.000 0.515 198 G N 0.677 109.314 108.800 -0.272 0.000 2.712 198 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.686 198 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.686 198 G C -0.797 173.908 174.900 -0.325 0.000 1.321 198 G CA -0.722 44.171 45.100 -0.346 0.000 0.813 198 G HN 0.122 nan 8.290 nan 0.000 0.599 199 W N 1.481 122.754 121.300 -0.045 0.000 2.231 199 W HA 0.382 5.041 4.660 -0.001 0.000 0.341 199 W C 1.879 178.379 176.519 -0.032 0.000 1.298 199 W CA -0.149 57.169 57.345 -0.045 0.000 1.266 199 W CB 0.505 29.933 29.460 -0.053 0.000 1.172 199 W HN 0.703 nan 8.180 nan 0.000 0.568 200 K N 1.081 121.621 120.400 0.232 0.000 2.160 200 K HA -0.238 4.081 4.320 -0.001 0.000 0.206 200 K C 1.469 178.127 176.600 0.096 0.000 1.047 200 K CA 1.802 58.159 56.287 0.117 0.000 0.930 200 K CB -0.214 32.340 32.500 0.090 0.000 0.720 200 K HN 0.579 nan 8.250 nan 0.000 0.450 201 D N -0.591 119.878 120.400 0.115 0.000 2.378 201 D HA -0.067 4.572 4.640 -0.001 0.000 0.222 201 D C 1.131 177.473 176.300 0.070 0.000 0.980 201 D CA 1.077 55.118 54.000 0.068 0.000 0.907 201 D CB -0.157 40.663 40.800 0.035 0.000 0.899 201 D HN 0.297 nan 8.370 nan 0.000 0.527 202 G N 0.066 108.924 108.800 0.096 0.000 2.159 202 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.256 202 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.256 202 G C 1.109 176.057 174.900 0.080 0.000 0.977 202 G CA 0.877 46.020 45.100 0.072 0.000 0.652 202 G HN 0.667 nan 8.290 nan 0.000 0.531 203 S N -1.498 114.271 115.700 0.116 0.000 2.500 203 S HA -0.024 4.446 4.470 -0.001 0.000 0.239 203 S C 1.960 176.631 174.600 0.118 0.000 0.989 203 S CA 1.584 59.849 58.200 0.107 0.000 0.951 203 S CB -0.333 62.931 63.200 0.106 0.000 0.759 203 S HN 0.781 nan 8.310 nan 0.000 0.523 204 C N 0.955 120.327 119.300 0.118 0.000 2.912 204 C HA 0.311 4.771 4.460 -0.001 0.000 0.274 204 C C 0.896 175.908 174.990 0.036 0.000 1.248 204 C CA -0.938 58.121 59.018 0.067 0.000 1.694 204 C CB -1.098 26.650 27.740 0.013 0.000 2.024 204 C HN 0.537 nan 8.230 nan 0.000 0.605 205 D N 0.000 120.423 120.400 0.038 0.000 6.856 205 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 205 D CA 0.000 54.016 54.000 0.027 0.000 0.868 205 D CB 0.000 40.816 40.800 0.027 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683