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 2x1w_1_A DATA FIRST_RESID 116 DATA SEQUENCE TEILKSIDNE WRKTQcMPRE VAIDVGKEFG VATNTFFKPP CVSVYRcGGC DATA SEQUENCE cNSEGLQcMN TSTSYLSKTL FEITVPLSQG PKPVTISFAN HTScRcMS 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 116 T HA 0.000 nan 4.350 nan 0.000 0.228 116 T C 0.000 174.713 174.700 0.022 0.000 1.109 116 T CA 0.000 62.112 62.100 0.020 0.000 1.349 116 T CB 0.000 68.877 68.868 0.015 0.000 0.612 117 E N 1.795 122.005 120.200 0.017 0.000 2.160 117 E HA -0.008 4.325 4.350 -0.028 0.000 0.195 117 E C 1.898 178.510 176.600 0.019 0.000 0.991 117 E CA 1.254 57.663 56.400 0.016 0.000 0.810 117 E CB -0.219 29.488 29.700 0.011 0.000 0.742 117 E HN 0.640 nan 8.360 nan 0.000 0.466 118 I N -0.570 120.011 120.570 0.020 0.000 2.286 118 I HA -0.206 3.947 4.170 -0.028 0.000 0.245 118 I C 1.654 177.793 176.117 0.036 0.000 1.104 118 I CA 0.893 62.206 61.300 0.021 0.000 1.397 118 I CB 0.035 38.045 38.000 0.018 0.000 1.072 118 I HN 0.098 nan 8.210 nan 0.000 0.417 119 L N 1.396 122.645 121.223 0.044 0.000 2.079 119 L HA -0.212 4.112 4.340 -0.028 0.000 0.210 119 L C 2.513 179.425 176.870 0.070 0.000 1.081 119 L CA 1.814 56.694 54.840 0.066 0.000 0.752 119 L CB -1.180 40.913 42.059 0.056 0.000 0.896 119 L HN 0.356 nan 8.230 nan 0.000 0.433 120 K N -0.404 120.025 120.400 0.048 0.000 2.009 120 K HA -0.183 4.120 4.320 -0.028 0.000 0.210 120 K C 2.208 178.839 176.600 0.052 0.000 1.049 120 K CA 1.988 58.302 56.287 0.045 0.000 0.929 120 K CB -0.139 32.379 32.500 0.030 0.000 0.714 120 K HN 0.431 nan 8.250 nan 0.000 0.440 121 S N 1.099 116.822 115.700 0.039 0.000 2.368 121 S HA -0.115 4.339 4.470 -0.028 0.000 0.224 121 S C 2.092 176.713 174.600 0.036 0.000 1.029 121 S CA 0.907 59.124 58.200 0.028 0.000 0.988 121 S CB -0.631 62.574 63.200 0.009 0.000 0.838 121 S HN 0.206 nan 8.310 nan 0.000 0.462 122 I N 2.663 123.261 120.570 0.047 0.000 2.151 122 I HA -0.235 3.919 4.170 -0.028 0.000 0.243 122 I C 2.651 178.885 176.117 0.195 0.000 1.080 122 I CA 2.135 63.465 61.300 0.050 0.000 1.339 122 I CB -0.697 37.358 38.000 0.092 0.000 1.039 122 I HN 0.407 nan 8.210 nan 0.000 0.409 123 D N 0.888 121.439 120.400 0.250 0.000 2.149 123 D HA -0.254 4.369 4.640 -0.028 0.000 0.198 123 D C 1.889 178.315 176.300 0.209 0.000 0.990 123 D CA 1.531 55.703 54.000 0.286 0.000 0.839 123 D CB -0.091 40.803 40.800 0.157 0.000 0.948 123 D HN 0.183 nan 8.370 nan 0.000 0.460 124 N N -0.310 118.464 118.700 0.123 0.000 2.188 124 N HA -0.138 4.586 4.740 -0.028 0.000 0.184 124 N C 1.494 177.047 175.510 0.072 0.000 1.018 124 N CA 0.969 54.069 53.050 0.083 0.000 0.858 124 N CB 0.041 38.556 38.487 0.047 0.000 0.989 124 N HN 0.116 nan 8.380 nan 0.000 0.426 125 E N -0.337 119.885 120.200 0.037 0.000 2.077 125 E HA -0.168 4.166 4.350 -0.028 0.000 0.193 125 E C 1.710 178.308 176.600 -0.003 0.000 0.989 125 E CA 0.631 57.008 56.400 -0.037 0.000 0.800 125 E CB -0.488 29.118 29.700 -0.155 0.000 0.746 125 E HN 0.520 nan 8.360 nan 0.000 0.452 126 W N 1.618 122.920 121.300 0.002 0.000 2.333 126 W HA -0.130 4.529 4.660 -0.001 0.000 0.316 126 W C 2.490 179.011 176.519 0.004 0.000 1.215 126 W CA 1.128 58.474 57.345 0.003 0.000 1.278 126 W CB -0.821 28.641 29.460 0.002 0.000 1.154 126 W HN 0.149 nan 8.180 nan 0.000 0.486 127 R N 0.721 121.373 120.500 0.253 0.000 2.083 127 R HA -0.187 4.136 4.340 -0.028 0.000 0.237 127 R C 2.196 178.557 176.300 0.102 0.000 1.137 127 R CA 1.900 58.085 56.100 0.143 0.000 0.951 127 R CB -0.320 30.041 30.300 0.102 0.000 0.851 127 R HN 0.050 nan 8.270 nan 0.000 0.434 128 K N -0.824 119.625 120.400 0.082 0.000 2.283 128 K HA -0.056 4.247 4.320 -0.028 0.000 0.202 128 K C 1.455 178.083 176.600 0.047 0.000 1.048 128 K CA 1.576 57.894 56.287 0.052 0.000 0.948 128 K CB 0.228 32.746 32.500 0.030 0.000 0.742 128 K HN 0.376 nan 8.250 nan 0.000 0.458 129 T N -1.500 113.090 114.554 0.059 0.000 3.092 129 T HA 0.019 4.352 4.350 -0.028 0.000 0.258 129 T C 0.509 175.255 174.700 0.076 0.000 1.031 129 T CA -0.663 61.465 62.100 0.046 0.000 0.925 129 T CB -0.033 68.839 68.868 0.007 0.000 1.036 129 T HN 0.188 nan 8.240 nan 0.000 0.544 130 Q N 0.498 120.357 119.800 0.099 0.000 2.417 130 Q HA 0.298 4.621 4.340 -0.028 0.000 0.241 130 Q C 0.159 176.201 176.000 0.070 0.000 1.008 130 Q CA -0.847 55.016 55.803 0.100 0.000 0.901 130 Q CB 0.414 29.208 28.738 0.095 0.000 1.259 130 Q HN 0.285 nan 8.270 nan 0.000 0.489 131 c N 5.632 124.269 118.600 0.063 0.000 2.592 131 c HA 0.365 4.918 4.570 -0.028 0.000 0.408 131 c C -0.028 174.091 174.090 0.049 0.000 1.436 131 c CA 0.077 56.436 56.329 0.050 0.000 1.595 131 c CB -1.988 40.546 42.510 0.039 0.000 2.487 131 c HN 0.899 nan 8.230 nan 0.000 0.610 132 M N 5.434 125.068 119.600 0.057 0.000 2.853 132 M HA 0.512 4.975 4.480 -0.028 0.000 0.273 132 M C -3.193 173.165 176.300 0.096 0.000 1.128 132 M CA -1.473 53.866 55.300 0.065 0.000 0.814 132 M CB 1.276 33.912 32.600 0.061 0.000 1.667 132 M HN 0.141 nan 8.290 nan 0.000 0.519 133 P HA 0.404 nan 4.420 nan 0.000 0.271 133 P C -1.501 175.962 177.300 0.271 0.000 1.216 133 P CA 0.066 63.285 63.100 0.198 0.000 0.771 133 P CB 0.455 32.257 31.700 0.171 0.000 0.864 134 R N 1.337 121.962 120.500 0.209 0.000 2.673 134 R HA 0.304 4.627 4.340 -0.028 0.000 0.281 134 R C -0.405 175.730 176.300 -0.276 0.000 0.991 134 R CA -0.848 55.277 56.100 0.041 0.000 0.896 134 R CB 1.886 32.185 30.300 -0.000 0.000 1.201 134 R HN 0.433 nan 8.270 nan 0.000 0.457 135 E N 2.073 121.882 120.200 -0.651 0.000 2.415 135 E HA 0.140 4.473 4.350 -0.028 0.000 0.260 135 E C -0.406 175.986 176.600 -0.347 0.000 1.016 135 E CA 0.050 56.003 56.400 -0.744 0.000 0.924 135 E CB 0.767 30.055 29.700 -0.687 0.000 0.961 135 E HN 0.327 nan 8.360 nan 0.000 0.459 136 V N -0.216 119.527 119.914 -0.285 0.000 3.102 136 V HA 0.805 4.908 4.120 -0.028 0.000 0.312 136 V C -0.600 175.389 176.094 -0.176 0.000 1.135 136 V CA -1.220 60.970 62.300 -0.184 0.000 1.022 136 V CB 1.866 33.605 31.823 -0.139 0.000 1.056 136 V HN 0.594 nan 8.190 nan 0.000 0.436 137 A N 3.226 125.964 122.820 -0.137 0.000 2.253 137 A HA 0.761 5.065 4.320 -0.028 0.000 0.316 137 A C -0.409 177.098 177.584 -0.128 0.000 1.327 137 A CA -0.464 51.492 52.037 -0.134 0.000 0.917 137 A CB -0.087 18.852 19.000 -0.102 0.000 1.162 137 A HN 0.677 nan 8.150 nan 0.000 0.535 138 I N 2.766 123.235 120.570 -0.168 0.000 2.331 138 I HA 0.146 4.300 4.170 -0.028 0.000 0.292 138 I C 0.219 176.250 176.117 -0.144 0.000 0.998 138 I CA -0.392 60.819 61.300 -0.149 0.000 1.267 138 I CB 1.381 39.271 38.000 -0.183 0.000 1.386 138 I HN 0.645 nan 8.210 nan 0.000 0.476 139 D N 6.548 126.900 120.400 -0.080 0.000 2.338 139 D HA 0.061 4.684 4.640 -0.028 0.000 0.255 139 D C 1.041 177.308 176.300 -0.056 0.000 1.237 139 D CA -0.113 53.853 54.000 -0.057 0.000 0.883 139 D CB 1.566 42.352 40.800 -0.024 0.000 1.087 139 D HN 0.263 nan 8.370 nan 0.000 0.485 140 V N 4.964 124.812 119.914 -0.110 0.000 2.233 140 V HA -0.199 3.904 4.120 -0.028 0.000 0.247 140 V C 2.589 178.571 176.094 -0.185 0.000 1.050 140 V CA 2.216 64.412 62.300 -0.173 0.000 1.010 140 V CB -0.945 30.579 31.823 -0.499 0.000 0.637 140 V HN 0.775 nan 8.190 nan 0.000 0.444 141 G N -0.174 108.563 108.800 -0.105 0.000 2.513 141 G HA2 -0.317 3.626 3.960 -0.028 0.000 0.219 141 G HA3 -0.317 3.626 3.960 -0.028 0.000 0.219 141 G C 1.636 176.576 174.900 0.066 0.000 1.160 141 G CA 1.221 46.382 45.100 0.101 0.000 0.767 141 G HN 0.509 nan 8.290 nan 0.000 0.571 142 K N 0.571 120.998 120.400 0.045 0.000 2.211 142 K HA 0.002 4.305 4.320 -0.028 0.000 0.203 142 K C 1.002 177.658 176.600 0.093 0.000 1.050 142 K CA 0.399 56.722 56.287 0.060 0.000 0.945 142 K CB 0.065 32.588 32.500 0.038 0.000 0.732 142 K HN 0.334 nan 8.250 nan 0.000 0.451 143 E N 1.594 121.845 120.200 0.085 0.000 2.614 143 E HA -0.062 4.271 4.350 -0.028 0.000 0.321 143 E C -0.810 175.901 176.600 0.185 0.000 1.354 143 E CA -0.073 56.407 56.400 0.134 0.000 1.469 143 E CB -0.890 28.898 29.700 0.146 0.000 1.197 143 E HN 0.056 nan 8.360 nan 0.000 0.497 144 F N 0.999 120.962 119.950 0.020 0.000 2.059 144 F HA -0.305 4.206 4.527 -0.028 0.000 0.432 144 F C 0.985 176.800 175.800 0.025 0.000 1.193 144 F CA 1.518 59.531 58.000 0.021 0.000 1.391 144 F CB -0.492 38.518 39.000 0.017 0.000 2.224 144 F HN 0.473 nan 8.300 nan 0.000 0.727 145 G N 2.713 111.025 108.800 -0.813 0.000 2.147 145 G HA2 -0.093 3.851 3.960 -0.028 0.000 0.244 145 G HA3 -0.093 3.851 3.960 -0.028 0.000 0.244 145 G C -0.199 174.530 174.900 -0.285 0.000 1.005 145 G CA -0.116 44.487 45.100 -0.828 0.000 0.713 145 G HN 1.413 nan 8.290 nan 0.000 0.515 146 V N 1.055 120.905 119.914 -0.106 0.000 2.498 146 V HA 0.635 4.738 4.120 -0.028 0.000 0.279 146 V C 1.168 177.271 176.094 0.015 0.000 1.048 146 V CA -0.119 62.207 62.300 0.043 0.000 0.967 146 V CB 1.356 33.287 31.823 0.179 0.000 0.988 146 V HN 1.149 nan 8.190 nan 0.000 0.473 147 A N 3.704 126.534 122.820 0.017 0.000 2.524 147 A HA 0.261 4.564 4.320 -0.028 0.000 0.250 147 A C 1.603 179.189 177.584 0.003 0.000 1.078 147 A CA 0.449 52.485 52.037 -0.003 0.000 0.761 147 A CB 0.079 19.073 19.000 -0.011 0.000 1.012 147 A HN 1.175 nan 8.150 nan 0.000 0.500 148 T N 0.212 114.769 114.554 0.004 0.000 2.918 148 T HA -0.193 4.140 4.350 -0.028 0.000 0.271 148 T C 0.901 175.614 174.700 0.022 0.000 1.104 148 T CA 1.523 63.627 62.100 0.008 0.000 1.114 148 T CB -0.514 68.361 68.868 0.012 0.000 0.855 148 T HN 0.814 nan 8.240 nan 0.000 0.518 149 N N 0.238 118.956 118.700 0.029 0.000 2.251 149 N HA 0.080 4.803 4.740 -0.028 0.000 0.217 149 N C -0.549 175.014 175.510 0.088 0.000 1.124 149 N CA -0.298 52.791 53.050 0.064 0.000 0.843 149 N CB 0.191 38.701 38.487 0.038 0.000 1.024 149 N HN 0.225 nan 8.380 nan 0.000 0.501 150 T N 1.016 115.592 114.554 0.037 0.000 2.823 150 T HA 0.456 4.789 4.350 -0.028 0.000 0.279 150 T C -0.849 173.858 174.700 0.011 0.000 0.998 150 T CA -0.384 61.700 62.100 -0.028 0.000 0.994 150 T CB 0.909 69.620 68.868 -0.262 0.000 0.960 150 T HN 0.016 nan 8.240 nan 0.000 0.448 151 F N 2.020 121.844 119.950 -0.209 0.000 2.443 151 F HA 0.584 5.094 4.527 -0.027 0.000 0.335 151 F C -0.182 175.475 175.800 -0.239 0.000 1.104 151 F CA -1.126 56.802 58.000 -0.119 0.000 1.013 151 F CB 1.158 40.132 39.000 -0.043 0.000 1.136 151 F HN 0.454 nan 8.300 nan 0.000 0.470 152 F N 2.765 122.822 119.950 0.178 0.000 2.421 152 F HA 0.464 4.974 4.527 -0.027 0.000 0.337 152 F C -0.071 175.826 175.800 0.161 0.000 1.105 152 F CA -0.804 57.289 58.000 0.155 0.000 1.049 152 F CB 1.212 40.278 39.000 0.110 0.000 1.139 152 F HN 0.119 nan 8.300 nan 0.000 0.479 153 K N 4.076 124.686 120.400 0.349 0.000 2.535 153 K HA 0.406 4.710 4.320 -0.028 0.000 0.253 153 K C -2.864 173.901 176.600 0.274 0.000 0.953 153 K CA -2.154 54.294 56.287 0.269 0.000 0.863 153 K CB 1.766 34.400 32.500 0.224 0.000 1.111 153 K HN 0.198 nan 8.250 nan 0.000 0.431 154 P HA 0.235 nan 4.420 nan 0.000 0.274 154 P C -1.992 175.398 177.300 0.149 0.000 1.237 154 P CA -1.425 61.757 63.100 0.137 0.000 0.793 154 P CB 0.347 32.090 31.700 0.070 0.000 0.977 155 P HA 0.001 nan 4.420 nan 0.000 0.223 155 P C -0.317 176.994 177.300 0.019 0.000 1.151 155 P CA 1.022 64.193 63.100 0.119 0.000 0.787 155 P CB 0.179 31.930 31.700 0.086 0.000 0.788 156 C N -0.957 118.326 119.300 -0.028 0.000 2.779 156 C HA 0.661 5.104 4.460 -0.028 0.000 0.314 156 C C -0.117 174.766 174.990 -0.179 0.000 1.231 156 C CA -0.730 58.220 59.018 -0.114 0.000 1.652 156 C CB 2.075 29.760 27.740 -0.093 0.000 2.198 156 C HN 0.028 nan 8.230 nan 0.000 0.483 157 V N -0.328 119.400 119.914 -0.310 0.000 2.823 157 V HA 0.784 4.888 4.120 -0.028 0.000 0.312 157 V C -0.184 175.729 176.094 -0.303 0.000 1.072 157 V CA -0.343 61.736 62.300 -0.367 0.000 0.937 157 V CB 1.700 33.094 31.823 -0.715 0.000 1.013 157 V HN 0.834 nan 8.190 nan 0.000 0.430 158 S N 2.262 117.828 115.700 -0.222 0.000 2.439 158 S HA 0.715 5.168 4.470 -0.028 0.000 0.282 158 S C -0.338 174.157 174.600 -0.176 0.000 1.170 158 S CA -0.022 58.066 58.200 -0.187 0.000 1.054 158 S CB 0.100 63.218 63.200 -0.136 0.000 0.956 158 S HN 1.825 nan 8.310 nan 0.000 0.490 159 V N 3.471 123.270 119.914 -0.192 0.000 3.160 159 V HA 0.678 4.781 4.120 -0.028 0.000 0.310 159 V C -1.685 174.317 176.094 -0.153 0.000 1.181 159 V CA -1.175 61.058 62.300 -0.112 0.000 1.047 159 V CB 1.027 32.781 31.823 -0.115 0.000 1.068 159 V HN 0.691 nan 8.190 nan 0.000 0.441 160 Y N 1.548 121.776 120.300 -0.119 0.000 2.320 160 Y HA 0.800 5.334 4.550 -0.027 0.000 0.334 160 Y C 0.606 176.402 175.900 -0.174 0.000 1.055 160 Y CA -0.273 57.767 58.100 -0.101 0.000 1.143 160 Y CB 1.276 39.703 38.460 -0.055 0.000 1.193 160 Y HN 0.489 nan 8.280 nan 0.000 0.477 161 R N 1.593 122.072 120.500 -0.036 0.000 2.744 161 R HA 0.404 4.727 4.340 -0.028 0.000 0.279 161 R C -1.219 175.168 176.300 0.146 0.000 0.977 161 R CA -0.991 55.060 56.100 -0.082 0.000 0.906 161 R CB 1.519 31.728 30.300 -0.152 0.000 1.197 161 R HN 0.678 nan 8.270 nan 0.000 0.463 162 c N 1.680 120.505 118.600 0.375 0.000 2.590 162 c HA 0.498 5.051 4.570 -0.028 0.000 0.411 162 c C 1.161 175.324 174.090 0.122 0.000 1.420 162 c CA 0.325 56.782 56.329 0.213 0.000 1.643 162 c CB -0.711 41.892 42.510 0.155 0.000 2.528 162 c HN 0.818 nan 8.230 nan 0.000 0.606 163 G N 1.489 110.337 108.800 0.081 0.000 2.660 163 G HA2 0.811 4.754 3.960 -0.028 0.000 0.290 163 G HA3 0.811 4.754 3.960 -0.028 0.000 0.290 163 G C -0.640 174.287 174.900 0.045 0.000 1.432 163 G CA 0.361 45.492 45.100 0.051 0.000 0.807 163 G HN 1.505 nan 8.290 nan 0.000 0.485 164 G N -1.968 106.852 108.800 0.034 0.000 2.331 164 G HA2 0.411 4.355 3.960 -0.028 0.000 0.402 164 G HA3 0.411 4.355 3.960 -0.028 0.000 0.402 164 G C -0.906 174.015 174.900 0.036 0.000 1.275 164 G CA -0.053 45.069 45.100 0.036 0.000 1.003 164 G HN 1.522 nan 8.290 nan 0.000 0.500 165 C N -0.076 119.251 119.300 0.045 0.000 2.379 165 C HA 0.716 5.160 4.460 -0.028 0.000 0.323 165 C C 1.012 176.045 174.990 0.072 0.000 1.262 165 C CA -0.547 58.499 59.018 0.046 0.000 1.581 165 C CB 0.021 27.779 27.740 0.030 0.000 2.221 165 C HN 0.888 nan 8.230 nan 0.000 0.497 166 c N 2.600 121.236 118.600 0.060 0.000 2.422 166 c HA 0.258 4.812 4.570 -0.028 0.000 0.364 166 c C 1.581 175.723 174.090 0.086 0.000 1.251 166 c CA -0.389 55.980 56.329 0.067 0.000 2.441 166 c CB 0.369 42.905 42.510 0.043 0.000 2.393 166 c HN 0.875 nan 8.230 nan 0.000 0.606 167 N N 0.156 118.915 118.700 0.098 0.000 2.299 167 N HA 0.046 4.770 4.740 -0.028 0.000 0.187 167 N C 0.050 175.609 175.510 0.083 0.000 1.099 167 N CA 0.303 53.430 53.050 0.128 0.000 0.867 167 N CB 0.295 38.880 38.487 0.162 0.000 0.974 167 N HN 0.513 nan 8.380 nan 0.000 0.477 168 S N 0.203 115.936 115.700 0.055 0.000 2.648 168 S HA 0.356 4.809 4.470 -0.028 0.000 0.305 168 S C -0.021 174.597 174.600 0.031 0.000 1.094 168 S CA -0.760 57.462 58.200 0.038 0.000 0.983 168 S CB 2.232 65.448 63.200 0.027 0.000 1.101 168 S HN 0.054 nan 8.310 nan 0.000 0.514 169 E N -0.038 120.176 120.200 0.023 0.000 2.314 169 E HA 0.502 4.836 4.350 -0.028 0.000 0.262 169 E C 0.934 177.543 176.600 0.014 0.000 1.093 169 E CA -0.286 56.124 56.400 0.018 0.000 0.908 169 E CB 0.496 30.205 29.700 0.014 0.000 1.091 169 E HN 0.913 nan 8.360 nan 0.000 0.425 170 G N 0.329 109.135 108.800 0.011 0.000 2.220 170 G HA2 -0.274 3.670 3.960 -0.028 0.000 0.269 170 G HA3 -0.274 3.670 3.960 -0.028 0.000 0.269 170 G C -0.096 174.809 174.900 0.008 0.000 0.977 170 G CA 0.205 45.310 45.100 0.008 0.000 0.634 170 G HN 0.233 nan 8.290 nan 0.000 0.539 171 L N 0.431 121.661 121.223 0.011 0.000 2.295 171 L HA 0.723 5.047 4.340 -0.028 0.000 0.285 171 L C 0.209 177.088 176.870 0.013 0.000 1.035 171 L CA -0.407 54.439 54.840 0.011 0.000 0.806 171 L CB 1.851 43.919 42.059 0.014 0.000 1.214 171 L HN 0.381 nan 8.230 nan 0.000 0.426 172 Q N 1.969 121.775 119.800 0.010 0.000 2.347 172 Q HA 0.318 4.642 4.340 -0.028 0.000 0.271 172 Q C -1.185 174.821 176.000 0.010 0.000 1.064 172 Q CA -0.648 55.161 55.803 0.011 0.000 0.800 172 Q CB 2.122 30.865 28.738 0.007 0.000 1.304 172 Q HN 0.742 nan 8.270 nan 0.000 0.438 173 c N 6.318 124.927 118.600 0.016 0.000 2.663 173 c HA 0.389 4.942 4.570 -0.028 0.000 0.398 173 c C -0.259 173.835 174.090 0.007 0.000 1.356 173 c CA 0.020 56.359 56.329 0.016 0.000 1.629 173 c CB -1.518 41.010 42.510 0.030 0.000 2.402 173 c HN 0.769 nan 8.230 nan 0.000 0.598 174 M N 6.404 125.994 119.600 -0.017 0.000 2.644 174 M HA 0.407 4.870 4.480 -0.028 0.000 0.304 174 M C -0.295 175.938 176.300 -0.113 0.000 1.215 174 M CA -0.509 54.757 55.300 -0.057 0.000 0.871 174 M CB 1.624 34.192 32.600 -0.052 0.000 1.740 174 M HN 0.730 nan 8.290 nan 0.000 0.464 175 N N 0.390 118.938 118.700 -0.253 0.000 2.514 175 N HA 0.135 4.858 4.740 -0.028 0.000 0.277 175 N C 0.119 175.512 175.510 -0.194 0.000 1.126 175 N CA -0.087 52.760 53.050 -0.338 0.000 0.978 175 N CB 1.109 39.057 38.487 -0.897 0.000 1.106 175 N HN 0.783 nan 8.380 nan 0.000 0.461 176 T N -2.852 111.627 114.554 -0.124 0.000 3.010 176 T HA 0.165 4.498 4.350 -0.028 0.000 0.257 176 T C 0.337 175.003 174.700 -0.056 0.000 1.020 176 T CA -0.077 61.979 62.100 -0.073 0.000 0.938 176 T CB -0.281 68.559 68.868 -0.046 0.000 1.049 176 T HN 0.728 nan 8.240 nan 0.000 0.522 177 S N 0.259 115.919 115.700 -0.066 0.000 2.548 177 S HA 0.603 5.057 4.470 -0.028 0.000 0.278 177 S C -1.296 173.283 174.600 -0.036 0.000 1.150 177 S CA -0.688 57.492 58.200 -0.033 0.000 0.907 177 S CB 1.864 65.054 63.200 -0.017 0.000 1.108 177 S HN 0.153 nan 8.310 nan 0.000 0.459 178 T N 1.938 116.480 114.554 -0.020 0.000 2.881 178 T HA 0.667 5.000 4.350 -0.028 0.000 0.290 178 T C -0.304 174.342 174.700 -0.090 0.000 1.000 178 T CA -0.618 61.442 62.100 -0.066 0.000 0.978 178 T CB 1.715 70.500 68.868 -0.139 0.000 0.997 178 T HN 0.788 nan 8.240 nan 0.000 0.443 179 S N 1.505 117.134 115.700 -0.118 0.000 2.693 179 S HA 0.717 5.170 4.470 -0.028 0.000 0.276 179 S C -1.432 173.027 174.600 -0.235 0.000 1.192 179 S CA -0.492 57.674 58.200 -0.058 0.000 0.994 179 S CB 0.416 63.607 63.200 -0.014 0.000 1.012 179 S HN 0.549 nan 8.310 nan 0.000 0.550 180 Y N 1.175 121.506 120.300 0.051 0.000 2.391 180 Y HA 0.520 5.054 4.550 -0.027 0.000 0.341 180 Y C -0.389 175.545 175.900 0.056 0.000 0.965 180 Y CA -0.723 57.410 58.100 0.055 0.000 1.067 180 Y CB 1.503 39.984 38.460 0.034 0.000 1.199 180 Y HN 0.436 nan 8.280 nan 0.000 0.450 181 L N 2.762 124.109 121.223 0.206 0.000 2.287 181 L HA 0.448 4.771 4.340 -0.028 0.000 0.287 181 L C -0.003 176.975 176.870 0.181 0.000 1.022 181 L CA -0.654 54.285 54.840 0.165 0.000 0.814 181 L CB 1.637 43.782 42.059 0.143 0.000 1.217 181 L HN 0.570 nan 8.230 nan 0.000 0.420 182 S N 3.209 118.981 115.700 0.121 0.000 2.505 182 S HA 0.338 4.792 4.470 -0.028 0.000 0.276 182 S C -0.289 174.381 174.600 0.118 0.000 1.274 182 S CA -0.286 57.971 58.200 0.094 0.000 1.053 182 S CB 0.342 63.572 63.200 0.051 0.000 0.919 182 S HN 0.426 nan 8.310 nan 0.000 0.490 183 K N 1.907 122.402 120.400 0.159 0.000 2.426 183 K HA 0.479 4.782 4.320 -0.028 0.000 0.251 183 K C -1.007 175.656 176.600 0.105 0.000 0.941 183 K CA -0.737 55.639 56.287 0.148 0.000 0.808 183 K CB 2.130 34.763 32.500 0.223 0.000 1.265 183 K HN 0.361 nan 8.250 nan 0.000 0.432 184 T N 3.012 117.586 114.554 0.033 0.000 2.792 184 T HA 0.541 4.875 4.350 -0.028 0.000 0.280 184 T C -0.817 173.831 174.700 -0.086 0.000 0.990 184 T CA -0.669 61.410 62.100 -0.035 0.000 0.960 184 T CB 0.480 69.296 68.868 -0.087 0.000 0.939 184 T HN 0.388 nan 8.240 nan 0.000 0.439 185 L N 0.423 121.592 121.223 -0.089 0.000 2.332 185 L HA 0.848 5.171 4.340 -0.028 0.000 0.242 185 L C -1.139 175.601 176.870 -0.217 0.000 1.127 185 L CA -1.229 53.534 54.840 -0.128 0.000 0.948 185 L CB 0.353 42.464 42.059 0.086 0.000 1.553 185 L HN 0.349 nan 8.230 nan 0.000 0.419 186 F N -0.304 119.740 119.950 0.157 0.000 2.458 186 F HA 0.655 5.165 4.527 -0.028 0.000 0.330 186 F C 0.090 175.955 175.800 0.108 0.000 1.082 186 F CA -0.410 57.657 58.000 0.112 0.000 0.995 186 F CB 1.742 40.783 39.000 0.068 0.000 1.170 186 F HN 0.618 nan 8.300 nan 0.000 0.478 187 E N 3.932 124.272 120.200 0.233 0.000 2.216 187 E HA 0.469 4.802 4.350 -0.028 0.000 0.260 187 E C -1.507 175.078 176.600 -0.025 0.000 0.880 187 E CA -0.420 55.957 56.400 -0.039 0.000 0.765 187 E CB 1.033 30.636 29.700 -0.162 0.000 1.174 187 E HN 0.604 nan 8.360 nan 0.000 0.417 188 I N 3.943 124.487 120.570 -0.043 0.000 2.365 188 I HA 0.247 4.400 4.170 -0.028 0.000 0.291 188 I C 0.194 176.284 176.117 -0.044 0.000 1.004 188 I CA -0.376 60.896 61.300 -0.047 0.000 1.311 188 I CB 1.694 39.647 38.000 -0.080 0.000 1.401 188 I HN 0.539 nan 8.210 nan 0.000 0.491 189 T N 4.523 119.045 114.554 -0.052 0.000 2.938 189 T HA 0.692 5.025 4.350 -0.028 0.000 0.285 189 T C -0.412 174.264 174.700 -0.039 0.000 1.028 189 T CA -0.733 61.349 62.100 -0.030 0.000 1.005 189 T CB 2.406 71.255 68.868 -0.031 0.000 1.157 189 T HN 0.244 nan 8.240 nan 0.000 0.550 190 V N 2.088 121.994 119.914 -0.013 0.000 2.733 190 V HA 0.450 4.553 4.120 -0.028 0.000 0.306 190 V C -2.289 173.799 176.094 -0.010 0.000 1.084 190 V CA -1.606 60.682 62.300 -0.021 0.000 0.905 190 V CB 1.879 33.705 31.823 0.006 0.000 1.010 190 V HN 0.795 nan 8.190 nan 0.000 0.424 191 P HA 0.279 nan 4.420 nan 0.000 0.275 191 P C -0.320 176.952 177.300 -0.047 0.000 1.266 191 P CA -0.593 62.487 63.100 -0.033 0.000 0.793 191 P CB 0.390 32.074 31.700 -0.025 0.000 1.074 192 L N 0.906 122.092 121.223 -0.061 0.000 2.869 192 L HA 0.016 4.339 4.340 -0.028 0.000 0.240 192 L C 1.759 178.600 176.870 -0.049 0.000 1.448 192 L CA 0.903 55.703 54.840 -0.067 0.000 1.158 192 L CB -2.174 39.838 42.059 -0.079 0.000 1.497 192 L HN 0.467 nan 8.230 nan 0.000 0.447 193 S N 0.586 116.262 115.700 -0.039 0.000 2.355 193 S HA -0.104 4.350 4.470 -0.028 0.000 0.222 193 S C 1.048 175.630 174.600 -0.030 0.000 1.031 193 S CA 0.940 59.123 58.200 -0.029 0.000 0.993 193 S CB 0.476 63.663 63.200 -0.022 0.000 0.859 193 S HN 0.621 nan 8.310 nan 0.000 0.453 194 Q N -0.857 118.924 119.800 -0.032 0.000 2.572 194 Q HA 0.669 4.993 4.340 -0.028 0.000 0.284 194 Q C -0.036 175.939 176.000 -0.042 0.000 1.091 194 Q CA -0.197 55.589 55.803 -0.030 0.000 0.840 194 Q CB 1.528 30.255 28.738 -0.018 0.000 1.433 194 Q HN 0.385 nan 8.270 nan 0.000 0.471 195 G N 0.445 109.219 108.800 -0.043 0.000 2.522 195 G HA2 0.523 4.466 3.960 -0.028 0.000 0.304 195 G HA3 0.523 4.466 3.960 -0.028 0.000 0.304 195 G C -2.342 172.525 174.900 -0.056 0.000 1.210 195 G CA -1.385 43.675 45.100 -0.066 0.000 0.960 195 G HN 0.522 nan 8.290 nan 0.000 0.497 196 P HA 0.117 nan 4.420 nan 0.000 0.261 196 P C -0.506 176.839 177.300 0.076 0.000 1.183 196 P CA 0.464 63.538 63.100 -0.043 0.000 0.761 196 P CB 0.286 31.862 31.700 -0.207 0.000 0.785 197 K N 4.085 124.597 120.400 0.188 0.000 2.203 197 K HA 0.609 4.912 4.320 -0.028 0.000 0.251 197 K C -2.897 173.908 176.600 0.341 0.000 0.944 197 K CA -2.624 53.808 56.287 0.242 0.000 0.829 197 K CB 0.900 33.466 32.500 0.111 0.000 1.125 197 K HN 0.124 nan 8.250 nan 0.000 0.430 198 P HA 0.032 nan 4.420 nan 0.000 0.276 198 P C -0.786 176.514 177.300 0.000 0.000 1.235 198 P CA -0.552 62.525 63.100 -0.038 0.000 0.772 198 P CB 0.928 32.584 31.700 -0.073 0.000 0.871 199 V N 0.453 120.360 119.914 -0.011 0.000 2.735 199 V HA 0.655 4.758 4.120 -0.028 0.000 0.310 199 V C -0.344 175.764 176.094 0.022 0.000 1.061 199 V CA -0.535 61.791 62.300 0.044 0.000 0.913 199 V CB 1.908 33.811 31.823 0.134 0.000 1.005 199 V HN 0.317 nan 8.190 nan 0.000 0.428 200 T N 5.989 120.550 114.554 0.011 0.000 2.767 200 T HA 0.762 5.095 4.350 -0.028 0.000 0.284 200 T C -0.302 174.384 174.700 -0.025 0.000 0.973 200 T CA -0.036 62.064 62.100 -0.000 0.000 0.996 200 T CB 0.610 69.472 68.868 -0.009 0.000 0.927 200 T HN 0.644 nan 8.240 nan 0.000 0.456 201 I N 1.712 122.253 120.570 -0.049 0.000 2.686 201 I HA 0.377 4.530 4.170 -0.028 0.000 0.295 201 I C -0.138 175.793 176.117 -0.310 0.000 1.114 201 I CA -0.920 60.242 61.300 -0.229 0.000 1.038 201 I CB 2.468 40.241 38.000 -0.379 0.000 1.238 201 I HN 0.458 nan 8.210 nan 0.000 0.420 202 S N 4.556 120.036 115.700 -0.367 0.000 2.442 202 S HA 0.649 5.103 4.470 -0.028 0.000 0.297 202 S C -0.791 173.611 174.600 -0.329 0.000 1.131 202 S CA -0.409 57.672 58.200 -0.198 0.000 1.092 202 S CB 0.511 63.677 63.200 -0.057 0.000 0.998 202 S HN 0.252 nan 8.310 nan 0.000 0.478 203 F N 1.451 121.471 119.950 0.117 0.000 2.508 203 F HA 0.620 5.130 4.527 -0.027 0.000 0.325 203 F C 0.636 176.469 175.800 0.055 0.000 1.090 203 F CA -1.090 56.959 58.000 0.081 0.000 0.945 203 F CB 1.058 40.054 39.000 -0.007 0.000 1.156 203 F HN 0.587 nan 8.300 nan 0.000 0.463 204 A N 2.162 125.067 122.820 0.143 0.000 2.488 204 A HA 0.254 4.557 4.320 -0.028 0.000 0.249 204 A C -0.265 177.203 177.584 -0.194 0.000 1.083 204 A CA -0.128 51.766 52.037 -0.239 0.000 0.768 204 A CB -0.176 18.743 19.000 -0.135 0.000 1.017 204 A HN 0.787 nan 8.150 nan 0.000 0.496 205 N N 1.389 119.950 118.700 -0.232 0.000 2.696 205 N HA 0.239 4.962 4.740 -0.028 0.000 0.246 205 N C -0.799 174.692 175.510 -0.031 0.000 1.057 205 N CA -0.337 52.650 53.050 -0.106 0.000 0.867 205 N CB 0.177 38.645 38.487 -0.031 0.000 1.141 205 N HN 0.764 nan 8.380 nan 0.000 0.517 206 H N 0.700 119.741 119.070 -0.050 0.000 2.964 206 H HA 0.039 4.578 4.556 -0.029 0.000 0.328 206 H C 0.844 176.148 175.328 -0.039 0.000 1.030 206 H CA 0.351 56.371 56.048 -0.046 0.000 1.445 206 H CB 0.939 30.695 29.762 -0.009 0.000 1.449 206 H HN 0.625 nan 8.280 nan 0.000 0.581 207 T N -1.121 113.471 114.554 0.064 0.000 3.003 207 T HA 0.134 4.467 4.350 -0.028 0.000 0.261 207 T C 0.286 174.980 174.700 -0.011 0.000 1.003 207 T CA 0.012 62.107 62.100 -0.008 0.000 0.917 207 T CB 0.434 69.282 68.868 -0.032 0.000 1.084 207 T HN 0.525 nan 8.240 nan 0.000 0.522 208 S N -0.144 115.557 115.700 0.000 0.000 2.537 208 S HA 0.692 5.145 4.470 -0.028 0.000 0.271 208 S C -1.011 173.578 174.600 -0.019 0.000 1.148 208 S CA -0.992 57.203 58.200 -0.009 0.000 0.868 208 S CB 1.099 64.288 63.200 -0.019 0.000 1.115 208 S HN 0.443 nan 8.310 nan 0.000 0.461 209 c N 1.395 119.990 118.600 -0.009 0.000 2.994 209 c HA 0.946 5.499 4.570 -0.028 0.000 0.304 209 c C -0.329 173.755 174.090 -0.011 0.000 1.273 209 c CA -0.798 55.522 56.329 -0.016 0.000 1.537 209 c CB 1.770 44.287 42.510 0.013 0.000 2.001 209 c HN 1.132 nan 8.230 nan 0.000 0.471 210 R N 0.291 120.782 120.500 -0.016 0.000 2.626 210 R HA 0.520 4.843 4.340 -0.028 0.000 0.274 210 R C -1.550 174.746 176.300 -0.006 0.000 1.031 210 R CA -0.318 55.777 56.100 -0.009 0.000 0.898 210 R CB 1.272 31.563 30.300 -0.015 0.000 1.222 210 R HN 0.915 nan 8.270 nan 0.000 0.455 211 c N 5.227 123.829 118.600 0.003 0.000 2.663 211 c HA 0.292 4.845 4.570 -0.028 0.000 0.398 211 c C 0.205 174.295 174.090 0.000 0.000 1.356 211 c CA 0.102 56.434 56.329 0.007 0.000 1.629 211 c CB -1.233 41.286 42.510 0.015 0.000 2.402 211 c HN 0.606 nan 8.230 nan 0.000 0.598 212 M N 3.008 122.607 119.600 -0.002 0.000 2.644 212 M HA 0.394 4.857 4.480 -0.028 0.000 0.304 212 M C 0.359 176.657 176.300 -0.003 0.000 1.215 212 M CA -0.137 55.160 55.300 -0.006 0.000 0.871 212 M CB 2.125 34.717 32.600 -0.012 0.000 1.740 212 M HN 0.642 nan 8.290 nan 0.000 0.464 213 S N 0.000 115.698 115.700 -0.003 0.000 2.498 213 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 213 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 213 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517