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_C 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 0.000 176.315 176.300 0.025 0.000 2.045 94 D CA 0.000 54.018 54.000 0.030 0.000 0.868 94 D CB 0.000 40.814 40.800 0.024 0.000 0.688 95 C N 1.077 120.393 119.300 0.026 0.000 2.365 95 C HA 0.626 5.086 4.460 -0.000 0.000 0.349 95 C C -1.750 173.252 174.990 0.020 0.000 1.191 95 C CA -1.281 57.748 59.018 0.019 0.000 2.114 95 C CB 0.756 28.506 27.740 0.016 0.000 2.367 95 C HN 0.174 nan 8.230 nan 0.000 0.530 96 P HA 0.164 nan 4.420 nan 0.000 0.264 96 P C -2.374 174.929 177.300 0.004 0.000 1.193 96 P CA -0.346 62.758 63.100 0.006 0.000 0.763 96 P CB -0.347 31.348 31.700 -0.007 0.000 0.810 97 P HA 0.042 nan 4.420 nan 0.000 0.268 97 P C -0.280 177.003 177.300 -0.027 0.000 1.204 97 P CA -0.042 63.055 63.100 -0.006 0.000 0.768 97 P CB 0.387 32.086 31.700 -0.002 0.000 0.842 98 D N 1.299 121.683 120.400 -0.027 0.000 2.414 98 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 98 D C 1.332 177.612 176.300 -0.034 0.000 1.252 98 D CA -0.512 53.471 54.000 -0.028 0.000 0.999 98 D CB 0.432 41.224 40.800 -0.013 0.000 1.093 98 D HN 0.213 nan 8.370 nan 0.000 0.515 99 R N -0.530 119.955 120.500 -0.025 0.000 2.119 99 R HA -0.197 4.142 4.340 -0.000 0.000 0.246 99 R C 1.730 178.045 176.300 0.025 0.000 1.146 99 R CA 1.710 57.804 56.100 -0.010 0.000 0.962 99 R CB -0.048 30.255 30.300 0.004 0.000 0.863 99 R HN 0.480 nan 8.270 nan 0.000 0.442 100 E N 0.054 120.268 120.200 0.022 0.000 2.046 100 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 100 E C 1.808 178.408 176.600 0.000 0.000 0.982 100 E CA 1.193 57.618 56.400 0.042 0.000 0.800 100 E CB -0.254 29.470 29.700 0.040 0.000 0.756 100 E HN 0.556 nan 8.360 nan 0.000 0.449 101 E N 0.666 120.824 120.200 -0.070 0.000 2.072 101 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 101 E C 2.196 178.577 176.600 -0.366 0.000 0.985 101 E CA 0.475 56.728 56.400 -0.245 0.000 0.801 101 E CB -0.001 29.579 29.700 -0.199 0.000 0.750 101 E HN 0.059 nan 8.360 nan 0.000 0.452 102 L N 0.680 121.819 121.223 -0.140 0.000 2.046 102 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 102 L C 2.196 179.119 176.870 0.088 0.000 1.077 102 L CA 2.429 57.254 54.840 -0.024 0.000 0.747 102 L CB -0.950 41.099 42.059 -0.016 0.000 0.896 102 L HN 0.209 nan 8.230 nan 0.000 0.432 103 G N -0.823 108.045 108.800 0.112 0.000 2.459 103 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 103 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 103 G C 1.747 176.763 174.900 0.193 0.000 1.183 103 G CA 0.840 46.038 45.100 0.163 0.000 0.776 103 G HN 0.391 nan 8.290 nan 0.000 0.552 104 R N -0.674 119.957 120.500 0.218 0.000 2.083 104 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 104 R C 2.423 178.951 176.300 0.379 0.000 1.137 104 R CA 1.555 57.851 56.100 0.327 0.000 0.951 104 R CB -0.454 29.982 30.300 0.228 0.000 0.851 104 R HN 0.389 nan 8.270 nan 0.000 0.434 105 H N -0.245 118.933 119.070 0.181 0.000 2.389 105 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 105 H C 2.259 177.632 175.328 0.075 0.000 1.081 105 H CA 1.136 57.267 56.048 0.139 0.000 1.345 105 H CB -0.271 29.563 29.762 0.120 0.000 1.393 105 H HN 0.085 nan 8.280 nan 0.000 0.520 106 S N -0.245 115.546 115.700 0.151 0.000 2.355 106 S HA -0.160 4.310 4.470 -0.000 0.000 0.222 106 S C 1.981 176.396 174.600 -0.309 0.000 1.031 106 S CA 1.008 59.160 58.200 -0.081 0.000 0.993 106 S CB -0.390 62.759 63.200 -0.085 0.000 0.859 106 S HN 0.533 nan 8.310 nan 0.000 0.453 107 W N 1.724 122.910 121.300 -0.190 0.000 2.363 107 W HA -0.051 4.609 4.660 -0.000 0.000 0.296 107 W C 2.733 179.018 176.519 -0.390 0.000 1.212 107 W CA 0.516 57.650 57.345 -0.351 0.000 1.260 107 W CB -0.441 28.909 29.460 -0.182 0.000 1.131 107 W HN 0.279 nan 8.180 nan 0.000 0.530 108 A N 0.119 122.966 122.820 0.045 0.000 1.883 108 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 108 A C 1.982 179.443 177.584 -0.204 0.000 1.186 108 A CA 2.277 54.230 52.037 -0.139 0.000 0.624 108 A CB -1.195 17.966 19.000 0.268 0.000 0.822 108 A HN 0.098 nan 8.150 nan 0.000 0.444 109 V N 0.124 119.977 119.914 -0.102 0.000 2.261 109 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 109 V C 2.599 178.586 176.094 -0.178 0.000 1.047 109 V CA 2.040 64.284 62.300 -0.093 0.000 1.015 109 V CB -0.803 31.000 31.823 -0.033 0.000 0.642 109 V HN 0.570 nan 8.190 nan 0.000 0.446 110 L N -0.965 120.068 121.223 -0.317 0.000 2.017 110 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 110 L C 2.691 179.324 176.870 -0.394 0.000 1.073 110 L CA 1.615 56.238 54.840 -0.363 0.000 0.745 110 L CB -0.934 40.782 42.059 -0.572 0.000 0.894 110 L HN 0.417 nan 8.230 nan 0.000 0.432 111 H N -0.707 118.067 119.070 -0.494 0.000 2.423 111 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 111 H C 2.327 177.375 175.328 -0.466 0.000 1.075 111 H CA 1.767 57.383 56.048 -0.720 0.000 1.342 111 H CB -0.250 28.506 29.762 -1.678 0.000 1.395 111 H HN 0.321 nan 8.280 nan 0.000 0.530 112 T N 1.123 115.548 114.554 -0.215 0.000 2.812 112 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 112 T C 2.276 177.076 174.700 0.166 0.000 1.042 112 T CA 0.412 62.569 62.100 0.095 0.000 1.140 112 T CB -0.215 68.749 68.868 0.160 0.000 0.870 112 T HN 0.027 nan 8.240 nan 0.000 0.445 113 L N 1.312 122.570 121.223 0.058 0.000 2.042 113 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 113 L C 2.774 179.754 176.870 0.185 0.000 1.076 113 L CA 1.620 56.514 54.840 0.089 0.000 0.749 113 L CB -0.990 41.047 42.059 -0.037 0.000 0.893 113 L HN 0.240 nan 8.230 nan 0.000 0.432 114 A N -0.881 122.002 122.820 0.105 0.000 1.898 114 A HA -0.120 4.199 4.320 -0.000 0.000 0.216 114 A C 2.463 180.136 177.584 0.149 0.000 1.181 114 A CA 1.600 53.709 52.037 0.119 0.000 0.620 114 A CB -0.928 17.860 19.000 -0.354 0.000 0.819 114 A HN 0.384 nan 8.150 nan 0.000 0.442 115 A N -2.016 120.831 122.820 0.044 0.000 2.019 115 A HA -0.045 4.274 4.320 -0.000 0.000 0.219 115 A C 1.729 179.127 177.584 -0.311 0.000 1.164 115 A CA 1.458 53.426 52.037 -0.115 0.000 0.644 115 A CB -0.572 18.337 19.000 -0.153 0.000 0.805 115 A HN 0.604 nan 8.150 nan 0.000 0.449 116 Y N -3.000 117.387 120.300 0.146 0.000 2.467 116 Y HA 0.253 4.803 4.550 -0.000 0.000 0.250 116 Y C 0.471 176.459 175.900 0.146 0.000 1.155 116 Y CA -1.207 56.964 58.100 0.117 0.000 1.249 116 Y CB -0.311 38.194 38.460 0.076 0.000 1.146 116 Y HN 0.364 nan 8.280 nan 0.000 0.524 117 Y N 3.236 123.629 120.300 0.156 0.000 2.578 117 Y HA 0.216 4.765 4.550 -0.000 0.000 0.339 117 Y C -2.295 173.655 175.900 0.083 0.000 1.231 117 Y CA -3.217 54.954 58.100 0.118 0.000 1.461 117 Y CB 0.430 39.002 38.460 0.187 0.000 1.323 117 Y HN -0.055 nan 8.280 nan 0.000 0.590 118 P HA -0.019 nan 4.420 nan 0.000 0.269 118 P C 0.019 177.176 177.300 -0.237 0.000 1.209 118 P CA 0.225 63.136 63.100 -0.315 0.000 0.776 118 P CB 0.721 32.202 31.700 -0.364 0.000 0.876 119 D N 1.261 121.608 120.400 -0.090 0.000 2.178 119 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 119 D C 0.580 176.849 176.300 -0.052 0.000 0.974 119 D CA 1.484 55.465 54.000 -0.031 0.000 0.841 119 D CB 0.189 40.985 40.800 -0.006 0.000 0.953 119 D HN 0.326 nan 8.370 nan 0.000 0.478 120 L N 2.236 123.403 121.223 -0.093 0.000 2.556 120 L HA 0.268 4.608 4.340 -0.000 0.000 0.243 120 L C -2.353 174.440 176.870 -0.129 0.000 1.331 120 L CA -1.438 53.354 54.840 -0.081 0.000 0.927 120 L CB 1.763 43.793 42.059 -0.049 0.000 1.219 120 L HN -0.215 nan 8.230 nan 0.000 0.490 121 P HA 0.134 nan 4.420 nan 0.000 0.275 121 P C 0.128 177.360 177.300 -0.113 0.000 1.228 121 P CA -0.141 62.815 63.100 -0.241 0.000 0.786 121 P CB 0.881 32.345 31.700 -0.393 0.000 0.927 122 T N -0.535 113.964 114.554 -0.093 0.000 2.856 122 T HA 0.117 4.467 4.350 -0.000 0.000 0.306 122 T C -1.696 172.985 174.700 -0.032 0.000 1.062 122 T CA -1.170 60.899 62.100 -0.051 0.000 1.083 122 T CB -0.437 68.405 68.868 -0.042 0.000 0.984 122 T HN 0.186 nan 8.240 nan 0.000 0.542 123 P HA -0.157 nan 4.420 nan 0.000 0.217 123 P C 1.437 178.732 177.300 -0.008 0.000 1.151 123 P CA 1.316 64.409 63.100 -0.012 0.000 0.849 123 P CB 0.082 31.774 31.700 -0.012 0.000 0.787 124 E N -0.453 119.741 120.200 -0.009 0.000 2.072 124 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 124 E C 2.041 178.645 176.600 0.007 0.000 0.985 124 E CA 0.943 57.342 56.400 -0.002 0.000 0.801 124 E CB -0.235 29.462 29.700 -0.004 0.000 0.750 124 E HN 0.270 nan 8.360 nan 0.000 0.452 125 Q N 0.124 119.925 119.800 0.002 0.000 2.096 125 Q HA -0.233 4.106 4.340 -0.000 0.000 0.204 125 Q C 2.304 178.361 176.000 0.095 0.000 0.982 125 Q CA 1.810 57.633 55.803 0.033 0.000 0.850 125 Q CB -0.074 28.642 28.738 -0.038 0.000 0.901 125 Q HN 0.389 nan 8.270 nan 0.000 0.422 126 Q N 0.325 120.165 119.800 0.066 0.000 2.084 126 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 126 Q C 2.113 178.097 176.000 -0.027 0.000 0.978 126 Q CA 1.416 57.249 55.803 0.049 0.000 0.844 126 Q CB -0.058 28.693 28.738 0.022 0.000 0.898 126 Q HN 0.444 nan 8.270 nan 0.000 0.426 127 Q N 0.399 120.192 119.800 -0.010 0.000 2.079 127 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 127 Q C 1.618 177.620 176.000 0.004 0.000 0.974 127 Q CA 1.241 57.038 55.803 -0.010 0.000 0.840 127 Q CB 0.036 28.773 28.738 -0.001 0.000 0.898 127 Q HN 0.336 nan 8.270 nan 0.000 0.430 128 D N 0.318 120.728 120.400 0.017 0.000 2.117 128 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 128 D C 1.713 178.037 176.300 0.041 0.000 0.987 128 D CA 1.132 55.157 54.000 0.042 0.000 0.829 128 D CB -0.074 40.751 40.800 0.041 0.000 0.961 128 D HN 0.125 nan 8.370 nan 0.000 0.460 129 M N 0.627 120.197 119.600 -0.051 0.000 2.200 129 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 129 M C 1.834 178.028 176.300 -0.177 0.000 1.066 129 M CA 1.134 56.319 55.300 -0.192 0.000 1.127 129 M CB -0.362 31.862 32.600 -0.628 0.000 1.379 129 M HN -0.039 nan 8.290 nan 0.000 0.420 130 A N -0.470 122.239 122.820 -0.185 0.000 1.902 130 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 130 A C 2.112 179.759 177.584 0.106 0.000 1.181 130 A CA 2.070 54.046 52.037 -0.101 0.000 0.623 130 A CB -0.959 18.010 19.000 -0.052 0.000 0.818 130 A HN 0.624 nan 8.150 nan 0.000 0.443 131 Q N -1.252 118.625 119.800 0.129 0.000 2.119 131 Q HA -0.136 4.203 4.340 -0.000 0.000 0.201 131 Q C 1.678 177.790 176.000 0.187 0.000 0.972 131 Q CA 1.907 57.814 55.803 0.173 0.000 0.847 131 Q CB -0.572 28.237 28.738 0.118 0.000 0.903 131 Q HN 0.610 nan 8.270 nan 0.000 0.433 132 F N 0.087 120.062 119.950 0.043 0.000 2.095 132 F HA -0.214 4.312 4.527 -0.000 0.000 0.298 132 F C 1.586 177.440 175.800 0.091 0.000 1.104 132 F CA 1.354 59.392 58.000 0.063 0.000 1.232 132 F CB -0.201 38.810 39.000 0.017 0.000 0.987 132 F HN 0.122 nan 8.300 nan 0.000 0.475 133 I N 0.025 120.619 120.570 0.039 0.000 2.226 133 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 133 I C 2.556 178.618 176.117 -0.093 0.000 1.100 133 I CA 1.498 62.763 61.300 -0.060 0.000 1.374 133 I CB -1.699 36.307 38.000 0.010 0.000 1.057 133 I HN 0.269 nan 8.210 nan 0.000 0.413 134 H N 0.760 119.831 119.070 0.001 0.000 2.319 134 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 134 H C 2.483 177.771 175.328 -0.067 0.000 1.092 134 H CA 1.353 57.389 56.048 -0.020 0.000 1.302 134 H CB -0.260 29.496 29.762 -0.009 0.000 1.373 134 H HN 0.284 nan 8.280 nan 0.000 0.497 135 L N -0.411 120.844 121.223 0.054 0.000 2.083 135 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 135 L C 2.541 179.391 176.870 -0.032 0.000 1.083 135 L CA 0.894 55.733 54.840 -0.001 0.000 0.752 135 L CB -0.504 41.611 42.059 0.093 0.000 0.899 135 L HN 0.112 nan 8.230 nan 0.000 0.433 136 F N 1.114 120.909 119.950 -0.259 0.000 2.126 136 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 136 F C 2.876 178.584 175.800 -0.153 0.000 1.096 136 F CA 1.672 59.521 58.000 -0.252 0.000 1.255 136 F CB -0.268 38.457 39.000 -0.458 0.000 0.997 136 F HN 0.145 nan 8.300 nan 0.000 0.479 137 S N -0.354 115.295 115.700 -0.085 0.000 2.442 137 S HA -0.201 4.269 4.470 -0.000 0.000 0.236 137 S C 1.890 176.365 174.600 -0.209 0.000 1.007 137 S CA 1.196 59.320 58.200 -0.127 0.000 0.965 137 S CB -0.637 62.541 63.200 -0.037 0.000 0.773 137 S HN 0.540 nan 8.310 nan 0.000 0.504 138 K N -0.485 119.719 120.400 -0.326 0.000 2.186 138 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 138 K C 0.818 177.055 176.600 -0.604 0.000 1.052 138 K CA 0.995 56.958 56.287 -0.539 0.000 0.965 138 K CB -0.123 31.876 32.500 -0.835 0.000 0.746 138 K HN 0.469 nan 8.250 nan 0.000 0.457 139 F N -1.037 118.791 119.950 -0.204 0.000 2.724 139 F HA 0.127 4.654 4.527 -0.001 0.000 0.306 139 F C 0.488 176.115 175.800 -0.288 0.000 1.100 139 F CA -1.061 56.810 58.000 -0.215 0.000 1.255 139 F CB -0.256 38.632 39.000 -0.186 0.000 1.072 139 F HN -0.106 nan 8.300 nan 0.000 0.589 140 Y N 4.656 124.675 120.300 -0.469 0.000 2.745 140 Y HA 0.074 4.624 4.550 -0.000 0.000 0.335 140 Y C -1.604 174.137 175.900 -0.266 0.000 1.212 140 Y CA -2.724 55.042 58.100 -0.556 0.000 1.535 140 Y CB 0.532 38.532 38.460 -0.767 0.000 1.220 140 Y HN -0.073 nan 8.280 nan 0.000 0.531 141 P HA -0.040 nan 4.420 nan 0.000 0.233 141 P C 0.079 177.157 177.300 -0.371 0.000 1.167 141 P CA 0.545 63.423 63.100 -0.369 0.000 0.770 141 P CB -0.063 31.456 31.700 -0.302 0.000 0.837 142 C N 1.573 120.527 119.300 -0.577 0.000 2.610 142 C HA 0.114 4.573 4.460 -0.000 0.000 0.382 142 C C 1.894 176.797 174.990 -0.145 0.000 1.287 142 C CA -0.196 58.637 59.018 -0.309 0.000 1.640 142 C CB -1.608 25.971 27.740 -0.269 0.000 2.335 142 C HN 0.284 nan 8.230 nan 0.000 0.577 143 E N 1.856 121.995 120.200 -0.102 0.000 2.072 143 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 143 E C 2.020 178.605 176.600 -0.026 0.000 0.985 143 E CA 1.501 57.864 56.400 -0.062 0.000 0.801 143 E CB -0.056 29.611 29.700 -0.055 0.000 0.750 143 E HN 0.922 nan 8.360 nan 0.000 0.452 144 E N 0.715 120.906 120.200 -0.015 0.000 2.085 144 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 144 E C 1.995 178.613 176.600 0.031 0.000 0.994 144 E CA 1.582 57.986 56.400 0.007 0.000 0.801 144 E CB -0.063 29.644 29.700 0.010 0.000 0.743 144 E HN 0.290 nan 8.360 nan 0.000 0.453 145 C N 0.683 120.019 119.300 0.060 0.000 2.432 145 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 145 C C 2.945 177.992 174.990 0.096 0.000 1.249 145 C CA 0.957 60.046 59.018 0.118 0.000 1.725 145 C CB -1.246 26.655 27.740 0.268 0.000 2.028 145 C HN 0.635 nan 8.230 nan 0.000 0.477 146 A N 0.684 123.563 122.820 0.099 0.000 1.902 146 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 146 A C 2.011 179.591 177.584 -0.007 0.000 1.181 146 A CA 1.743 53.800 52.037 0.033 0.000 0.623 146 A CB -0.605 18.390 19.000 -0.009 0.000 0.818 146 A HN 0.719 nan 8.150 nan 0.000 0.443 147 E N -0.292 119.905 120.200 -0.006 0.000 2.058 147 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 147 E C 1.814 178.416 176.600 0.003 0.000 0.997 147 E CA 1.160 57.556 56.400 -0.008 0.000 0.801 147 E CB -0.252 29.444 29.700 -0.007 0.000 0.746 147 E HN 0.711 nan 8.360 nan 0.000 0.450 148 D N 0.901 121.309 120.400 0.014 0.000 2.106 148 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 148 D C 2.171 178.481 176.300 0.016 0.000 0.997 148 D CA 0.991 55.003 54.000 0.020 0.000 0.834 148 D CB 0.019 40.838 40.800 0.033 0.000 0.956 148 D HN 0.076 nan 8.370 nan 0.000 0.448 149 L N 1.391 122.619 121.223 0.009 0.000 2.017 149 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 149 L C 2.643 179.516 176.870 0.005 0.000 1.073 149 L CA 1.528 56.368 54.840 0.000 0.000 0.745 149 L CB -0.454 41.589 42.059 -0.027 0.000 0.894 149 L HN -0.066 nan 8.230 nan 0.000 0.432 150 R N -0.499 120.001 120.500 -0.001 0.000 2.096 150 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 150 R C 2.264 178.572 176.300 0.015 0.000 1.127 150 R CA 1.539 57.644 56.100 0.008 0.000 0.968 150 R CB -0.308 29.986 30.300 -0.008 0.000 0.861 150 R HN 0.423 nan 8.270 nan 0.000 0.440 151 K N 0.271 120.678 120.400 0.012 0.000 2.057 151 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 151 K C 2.209 178.823 176.600 0.023 0.000 1.050 151 K CA 1.091 57.389 56.287 0.018 0.000 0.935 151 K CB -0.047 32.463 32.500 0.017 0.000 0.715 151 K HN 0.147 nan 8.250 nan 0.000 0.439 152 R N 0.816 121.330 120.500 0.023 0.000 2.073 152 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 152 R C 2.347 178.668 176.300 0.036 0.000 1.134 152 R CA 1.216 57.336 56.100 0.033 0.000 0.952 152 R CB -0.440 29.875 30.300 0.026 0.000 0.850 152 R HN 0.152 nan 8.270 nan 0.000 0.433 153 L N 0.287 121.523 121.223 0.021 0.000 2.275 153 L HA -0.086 4.253 4.340 -0.000 0.000 0.215 153 L C 2.586 179.324 176.870 -0.220 0.000 1.119 153 L CA 0.745 55.562 54.840 -0.038 0.000 0.790 153 L CB -0.573 41.460 42.059 -0.043 0.000 0.919 153 L HN 0.245 nan 8.230 nan 0.000 0.443 154 A N -0.006 122.765 122.820 -0.081 0.000 1.972 154 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 154 A C 2.502 180.098 177.584 0.019 0.000 1.169 154 A CA 1.568 53.581 52.037 -0.040 0.000 0.635 154 A CB -0.339 18.681 19.000 0.034 0.000 0.810 154 A HN 0.346 nan 8.150 nan 0.000 0.446 155 R N -1.423 119.094 120.500 0.029 0.000 2.142 155 R HA 0.033 4.373 4.340 -0.000 0.000 0.204 155 R C 0.044 176.459 176.300 0.192 0.000 1.059 155 R CA 0.498 56.677 56.100 0.132 0.000 1.055 155 R CB 0.071 30.436 30.300 0.108 0.000 0.976 155 R HN 0.459 nan 8.270 nan 0.000 0.483 156 N N 1.470 120.250 118.700 0.133 0.000 2.767 156 N HA 0.014 4.754 4.740 -0.000 0.000 0.238 156 N C -1.286 174.393 175.510 0.281 0.000 1.083 156 N CA -0.032 53.180 53.050 0.269 0.000 0.964 156 N CB 0.051 38.707 38.487 0.282 0.000 1.252 156 N HN 0.160 nan 8.380 nan 0.000 0.512 157 H N 2.020 121.231 119.070 0.235 0.000 2.629 157 H HA 0.189 4.744 4.556 -0.000 0.000 0.357 157 H C -2.007 173.215 175.328 -0.177 0.000 1.121 157 H CA -1.249 54.870 56.048 0.117 0.000 1.406 157 H CB 0.584 30.404 29.762 0.096 0.000 1.456 157 H HN 0.419 nan 8.280 nan 0.000 0.579 158 P HA -0.104 nan 4.420 nan 0.000 0.262 158 P C -0.083 176.629 177.300 -0.981 0.000 1.182 158 P CA 0.302 62.488 63.100 -1.524 0.000 0.761 158 P CB 0.412 31.523 31.700 -0.983 0.000 0.795 159 D N 2.355 122.061 120.400 -1.157 0.000 2.396 159 D HA 0.122 4.762 4.640 -0.000 0.000 0.225 159 D C 0.405 176.579 176.300 -0.211 0.000 1.121 159 D CA -0.167 53.612 54.000 -0.368 0.000 0.853 159 D CB 0.120 40.876 40.800 -0.074 0.000 1.043 159 D HN 0.252 nan 8.370 nan 0.000 0.500 160 T N 0.690 115.084 114.554 -0.266 0.000 3.174 160 T HA 0.149 4.499 4.350 -0.000 0.000 0.269 160 T C 1.488 176.192 174.700 0.007 0.000 1.017 160 T CA -0.475 61.412 62.100 -0.353 0.000 0.899 160 T CB 0.160 68.660 68.868 -0.614 0.000 1.077 160 T HN 0.296 nan 8.240 nan 0.000 0.552 161 R N 1.918 122.444 120.500 0.044 0.000 2.081 161 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 161 R C 0.730 177.108 176.300 0.131 0.000 1.131 161 R CA 1.744 57.889 56.100 0.075 0.000 0.960 161 R CB -0.145 30.185 30.300 0.050 0.000 0.856 161 R HN 0.610 nan 8.270 nan 0.000 0.436 162 T N -4.665 110.007 114.554 0.196 0.000 2.841 162 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 162 T C 0.414 175.336 174.700 0.371 0.000 1.166 162 T CA -0.980 61.247 62.100 0.212 0.000 1.007 162 T CB 1.630 70.572 68.868 0.123 0.000 1.253 162 T HN 0.106 nan 8.240 nan 0.000 0.511 163 R N 0.245 120.948 120.500 0.339 0.000 2.096 163 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 163 R C 2.428 178.894 176.300 0.277 0.000 1.139 163 R CA 2.121 58.460 56.100 0.399 0.000 0.952 163 R CB -1.051 29.382 30.300 0.222 0.000 0.854 163 R HN 0.809 nan 8.270 nan 0.000 0.436 164 A N 0.490 123.422 122.820 0.186 0.000 1.883 164 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 164 A C 2.356 180.045 177.584 0.175 0.000 1.186 164 A CA 1.854 53.977 52.037 0.145 0.000 0.624 164 A CB -0.799 18.263 19.000 0.104 0.000 0.822 164 A HN 0.564 nan 8.150 nan 0.000 0.444 165 A N -1.384 121.557 122.820 0.201 0.000 1.902 165 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 165 A C 2.058 179.835 177.584 0.321 0.000 1.181 165 A CA 1.687 53.857 52.037 0.222 0.000 0.623 165 A CB -0.672 18.440 19.000 0.187 0.000 0.818 165 A HN 0.634 nan 8.150 nan 0.000 0.443 166 F N 2.063 122.098 119.950 0.141 0.000 2.128 166 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 166 F C 2.759 178.685 175.800 0.209 0.000 1.100 166 F CA 2.193 60.264 58.000 0.118 0.000 1.260 166 F CB -1.022 37.925 39.000 -0.088 0.000 1.009 166 F HN 0.357 nan 8.300 nan 0.000 0.476 167 T N -1.504 113.084 114.554 0.057 0.000 2.699 167 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 167 T C 1.852 176.584 174.700 0.054 0.000 1.036 167 T CA 1.487 63.574 62.100 -0.022 0.000 1.147 167 T CB -0.598 68.301 68.868 0.053 0.000 0.862 167 T HN 0.267 nan 8.240 nan 0.000 0.446 168 Q N -0.160 119.717 119.800 0.128 0.000 2.046 168 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 168 Q C 1.916 178.017 176.000 0.169 0.000 0.975 168 Q CA 1.617 57.505 55.803 0.142 0.000 0.836 168 Q CB -0.770 28.055 28.738 0.146 0.000 0.896 168 Q HN 0.835 nan 8.270 nan 0.000 0.428 169 W N 1.257 122.593 121.300 0.060 0.000 2.317 169 W HA -0.255 4.404 4.660 -0.000 0.000 0.318 169 W C 1.986 178.544 176.519 0.065 0.000 1.227 169 W CA 1.644 59.041 57.345 0.088 0.000 1.269 169 W CB -0.457 29.088 29.460 0.141 0.000 1.155 169 W HN 0.207 nan 8.180 nan 0.000 0.484 170 L N 0.535 121.793 121.223 0.058 0.000 2.093 170 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 170 L C 2.518 179.336 176.870 -0.087 0.000 1.085 170 L CA 2.255 56.990 54.840 -0.174 0.000 0.755 170 L CB -1.489 40.412 42.059 -0.264 0.000 0.904 170 L HN 0.315 nan 8.230 nan 0.000 0.435 171 c N -0.799 117.814 118.600 0.021 0.000 2.429 171 c HA -0.216 4.354 4.570 -0.000 0.000 0.277 171 c C 2.870 176.932 174.090 -0.046 0.000 1.262 171 c CA 1.204 57.549 56.329 0.026 0.000 1.733 171 c CB -0.954 41.594 42.510 0.064 0.000 2.010 171 c HN 0.827 nan 8.230 nan 0.000 0.483 172 H N -0.010 118.977 119.070 -0.138 0.000 2.321 172 H HA -0.112 4.443 4.556 -0.000 0.000 0.300 172 H C 1.952 177.140 175.328 -0.234 0.000 1.087 172 H CA 2.235 58.183 56.048 -0.167 0.000 1.319 172 H CB -0.496 29.163 29.762 -0.172 0.000 1.379 172 H HN 0.403 nan 8.280 nan 0.000 0.501 173 L N 0.058 121.028 121.223 -0.422 0.000 2.013 173 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 173 L C 2.396 179.125 176.870 -0.236 0.000 1.073 173 L CA 2.523 57.110 54.840 -0.421 0.000 0.753 173 L CB -1.092 40.596 42.059 -0.618 0.000 0.890 173 L HN 0.537 nan 8.230 nan 0.000 0.432 174 H N -0.993 117.829 119.070 -0.413 0.000 2.352 174 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 174 H C 2.089 177.142 175.328 -0.459 0.000 1.097 174 H CA 1.754 57.367 56.048 -0.724 0.000 1.311 174 H CB 0.111 29.238 29.762 -1.058 0.000 1.377 174 H HN 0.548 nan 8.280 nan 0.000 0.504 175 N N -0.125 118.421 118.700 -0.256 0.000 2.166 175 N HA -0.144 4.595 4.740 -0.000 0.000 0.186 175 N C 1.646 177.027 175.510 -0.216 0.000 1.019 175 N CA 1.030 53.936 53.050 -0.240 0.000 0.856 175 N CB 0.075 38.426 38.487 -0.227 0.000 0.993 175 N HN 0.514 nan 8.380 nan 0.000 0.426 176 E N 0.356 120.380 120.200 -0.294 0.000 2.085 176 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 176 E C 1.999 178.558 176.600 -0.067 0.000 0.994 176 E CA 1.073 57.360 56.400 -0.189 0.000 0.801 176 E CB 0.024 29.604 29.700 -0.199 0.000 0.743 176 E HN 0.200 nan 8.360 nan 0.000 0.453 177 V N 2.093 121.996 119.914 -0.017 0.000 2.358 177 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 177 V C 1.875 178.006 176.094 0.062 0.000 1.047 177 V CA 1.612 63.957 62.300 0.074 0.000 1.035 177 V CB -0.586 31.365 31.823 0.213 0.000 0.658 177 V HN 0.231 nan 8.190 nan 0.000 0.452 178 N N 0.595 119.313 118.700 0.029 0.000 2.094 178 N HA -0.198 4.541 4.740 -0.000 0.000 0.191 178 N C 1.979 177.487 175.510 -0.004 0.000 1.023 178 N CA 1.665 54.716 53.050 0.001 0.000 0.857 178 N CB -0.380 38.060 38.487 -0.077 0.000 1.013 178 N HN 0.490 nan 8.380 nan 0.000 0.426 179 R N 0.855 121.341 120.500 -0.024 0.000 2.075 179 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 179 R C 2.169 178.468 176.300 -0.001 0.000 1.126 179 R CA 1.026 57.114 56.100 -0.020 0.000 0.963 179 R CB -0.168 30.111 30.300 -0.035 0.000 0.858 179 R HN 0.261 nan 8.270 nan 0.000 0.435 180 K N 1.073 121.478 120.400 0.008 0.000 2.103 180 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 180 K C 1.399 178.016 176.600 0.028 0.000 1.048 180 K CA 1.275 57.574 56.287 0.020 0.000 0.930 180 K CB 0.042 32.560 32.500 0.030 0.000 0.716 180 K HN 0.188 nan 8.250 nan 0.000 0.444 181 L N -0.004 121.241 121.223 0.036 0.000 2.611 181 L HA 0.185 4.525 4.340 -0.000 0.000 0.229 181 L C 0.810 177.699 176.870 0.031 0.000 1.137 181 L CA 0.283 55.148 54.840 0.043 0.000 0.901 181 L CB 0.362 42.462 42.059 0.067 0.000 1.098 181 L HN 0.492 nan 8.230 nan 0.000 0.456 182 G N 0.868 109.679 108.800 0.019 0.000 2.176 182 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 182 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 182 G C 0.169 175.074 174.900 0.008 0.000 1.024 182 G CA 0.135 45.241 45.100 0.011 0.000 0.755 182 G HN 0.385 nan 8.290 nan 0.000 0.507 183 K N 0.830 121.235 120.400 0.007 0.000 2.098 183 K HA 0.518 4.838 4.320 -0.000 0.000 0.258 183 K C -1.891 174.699 176.600 -0.017 0.000 0.973 183 K CA -1.754 54.533 56.287 0.000 0.000 0.898 183 K CB 1.572 34.077 32.500 0.007 0.000 1.057 183 K HN 0.104 nan 8.250 nan 0.000 0.447 184 P HA 0.046 nan 4.420 nan 0.000 0.272 184 P C -0.862 176.413 177.300 -0.041 0.000 1.230 184 P CA -0.262 62.819 63.100 -0.032 0.000 0.788 184 P CB 0.493 32.172 31.700 -0.035 0.000 0.949 185 D N 0.466 120.838 120.400 -0.046 0.000 2.424 185 D HA 0.133 4.773 4.640 -0.000 0.000 0.244 185 D C -0.315 175.969 176.300 -0.028 0.000 1.134 185 D CA 0.191 54.163 54.000 -0.046 0.000 0.881 185 D CB -0.168 40.606 40.800 -0.044 0.000 1.191 185 D HN 0.194 nan 8.370 nan 0.000 0.445 186 F N 1.970 121.816 119.950 -0.174 0.000 2.412 186 F HA 0.100 4.626 4.527 -0.000 0.000 0.348 186 F C 0.603 176.344 175.800 -0.098 0.000 1.102 186 F CA -0.754 57.154 58.000 -0.154 0.000 1.196 186 F CB 0.772 39.631 39.000 -0.235 0.000 1.144 186 F HN 0.108 nan 8.300 nan 0.000 0.541 187 D N 5.325 125.319 120.400 -0.676 0.000 2.342 187 D HA 0.036 4.676 4.640 -0.000 0.000 0.260 187 D C 0.680 176.838 176.300 -0.237 0.000 1.278 187 D CA -0.025 53.741 54.000 -0.389 0.000 0.910 187 D CB 0.483 41.056 40.800 -0.379 0.000 1.079 187 D HN 0.665 nan 8.370 nan 0.000 0.496 188 c N 2.226 120.847 118.600 0.035 0.000 2.437 188 c HA -0.106 4.464 4.570 -0.000 0.000 0.283 188 c C 2.637 176.796 174.090 0.114 0.000 1.424 188 c CA 0.944 57.377 56.329 0.173 0.000 1.782 188 c CB -1.336 41.258 42.510 0.141 0.000 1.833 188 c HN 0.777 nan 8.230 nan 0.000 0.532 189 S N 0.685 116.407 115.700 0.037 0.000 2.507 189 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 189 S C 1.335 175.961 174.600 0.043 0.000 0.988 189 S CA 1.115 59.335 58.200 0.032 0.000 0.944 189 S CB -0.285 62.917 63.200 0.004 0.000 0.762 189 S HN 0.620 nan 8.310 nan 0.000 0.526 190 K N 1.678 122.106 120.400 0.047 0.000 2.397 190 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 190 K C 1.825 178.537 176.600 0.186 0.000 1.022 190 K CA 0.610 56.953 56.287 0.093 0.000 1.141 190 K CB 0.276 32.819 32.500 0.071 0.000 0.857 190 K HN 0.511 nan 8.250 nan 0.000 0.514 191 V N -1.303 118.757 119.914 0.243 0.000 2.407 191 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 191 V C 1.559 177.707 176.094 0.090 0.000 1.055 191 V CA 1.669 64.114 62.300 0.242 0.000 1.049 191 V CB -0.315 31.624 31.823 0.194 0.000 0.662 191 V HN 0.036 nan 8.190 nan 0.000 0.455 192 D N 0.444 120.859 120.400 0.024 0.000 2.144 192 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 192 D C 2.291 178.495 176.300 -0.161 0.000 0.978 192 D CA 1.661 55.632 54.000 -0.049 0.000 0.833 192 D CB -0.190 40.587 40.800 -0.038 0.000 0.961 192 D HN 0.669 nan 8.370 nan 0.000 0.470 193 E N 0.269 120.338 120.200 -0.218 0.000 2.058 193 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 193 E C 2.126 178.182 176.600 -0.907 0.000 0.997 193 E CA 0.935 57.054 56.400 -0.469 0.000 0.801 193 E CB 0.049 29.527 29.700 -0.369 0.000 0.746 193 E HN -0.020 nan 8.360 nan 0.000 0.450 194 R N 0.011 119.968 120.500 -0.904 0.000 2.075 194 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 194 R C 1.010 176.706 176.300 -1.006 0.000 1.126 194 R CA 1.538 56.945 56.100 -1.154 0.000 0.963 194 R CB -0.299 29.485 30.300 -0.861 0.000 0.858 194 R HN 0.258 nan 8.270 nan 0.000 0.435 195 W N -1.736 119.406 121.300 -0.263 0.000 2.870 195 W HA 0.426 5.086 4.660 -0.000 0.000 0.358 195 W C 1.913 178.360 176.519 -0.120 0.000 1.043 195 W CA -0.637 56.619 57.345 -0.148 0.000 1.692 195 W CB 0.584 29.976 29.460 -0.113 0.000 1.100 195 W HN 0.055 nan 8.180 nan 0.000 0.557 196 R N -0.537 119.941 120.500 -0.036 0.000 3.372 196 R HA 0.023 4.362 4.340 -0.000 0.000 0.150 196 R C 1.050 177.321 176.300 -0.048 0.000 0.739 196 R CA 0.648 56.703 56.100 -0.076 0.000 1.041 196 R CB -0.062 30.086 30.300 -0.253 0.000 1.530 196 R HN -0.128 nan 8.270 nan 0.000 0.534 197 D N 0.044 120.374 120.400 -0.116 0.000 2.301 197 D HA 0.186 4.825 4.640 -0.000 0.000 0.206 197 D C 0.610 176.832 176.300 -0.130 0.000 0.979 197 D CA 1.308 55.253 54.000 -0.093 0.000 0.874 197 D CB 0.838 41.588 40.800 -0.082 0.000 0.968 197 D HN 0.501 nan 8.370 nan 0.000 0.510 198 G N 0.608 109.247 108.800 -0.270 0.000 2.712 198 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 198 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 198 G C -0.817 173.891 174.900 -0.319 0.000 1.321 198 G CA -0.717 44.177 45.100 -0.343 0.000 0.813 198 G HN 0.121 nan 8.290 nan 0.000 0.599 199 W N 1.872 123.145 121.300 -0.045 0.000 2.231 199 W HA 0.363 5.023 4.660 -0.000 0.000 0.341 199 W C 1.898 178.398 176.519 -0.032 0.000 1.298 199 W CA -0.316 57.002 57.345 -0.045 0.000 1.266 199 W CB 0.473 29.902 29.460 -0.052 0.000 1.172 199 W HN 0.553 nan 8.180 nan 0.000 0.568 200 K N 1.594 122.134 120.400 0.234 0.000 2.127 200 K HA -0.240 4.079 4.320 -0.000 0.000 0.208 200 K C 1.382 178.042 176.600 0.100 0.000 1.047 200 K CA 2.108 58.467 56.287 0.120 0.000 0.927 200 K CB -0.613 31.944 32.500 0.095 0.000 0.716 200 K HN 0.656 nan 8.250 nan 0.000 0.450 201 D N -0.676 119.795 120.400 0.118 0.000 2.378 201 D HA -0.069 4.571 4.640 -0.000 0.000 0.222 201 D C 1.149 177.491 176.300 0.070 0.000 0.980 201 D CA 1.121 55.162 54.000 0.069 0.000 0.907 201 D CB -0.269 40.551 40.800 0.033 0.000 0.899 201 D HN 0.316 nan 8.370 nan 0.000 0.527 202 G N 0.003 108.862 108.800 0.098 0.000 2.143 202 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.249 202 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.249 202 G C 1.070 176.018 174.900 0.080 0.000 0.981 202 G CA 0.889 46.033 45.100 0.073 0.000 0.665 202 G HN 0.697 nan 8.290 nan 0.000 0.528 203 S N -1.568 114.202 115.700 0.116 0.000 2.507 203 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 203 S C 2.007 176.679 174.600 0.120 0.000 0.988 203 S CA 1.601 59.864 58.200 0.106 0.000 0.944 203 S CB -0.302 62.957 63.200 0.098 0.000 0.762 203 S HN 0.785 nan 8.310 nan 0.000 0.526 204 C N 0.633 120.008 119.300 0.124 0.000 2.791 204 C HA 0.309 4.769 4.460 -0.000 0.000 0.288 204 C C 1.067 176.081 174.990 0.040 0.000 1.271 204 C CA -0.989 58.073 59.018 0.073 0.000 1.726 204 C CB -1.073 26.682 27.740 0.024 0.000 2.145 204 C HN 0.535 nan 8.230 nan 0.000 0.572 205 D N 0.000 120.424 120.400 0.039 0.000 6.856 205 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 205 D CA 0.000 54.017 54.000 0.028 0.000 0.868 205 D CB 0.000 40.817 40.800 0.028 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683