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 3fc7_1_B DATA FIRST_RESID 144 DATA SEQUENCE SPDGIVHLTT NGTILSVNPS XAGRLGADPD TLVGQQLSAV XDSEAANQRL DATA SEQUENCE EAGKSAVENG TATRSEDAVG GRHYHNQYIP VDSHRKSDTF QLVSRDIT 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 144 S HA 0.000 nan 4.470 nan 0.000 0.327 144 S C 0.000 174.611 174.600 0.019 0.000 1.055 144 S CA 0.000 58.206 58.200 0.009 0.000 1.107 144 S CB 0.000 63.203 63.200 0.006 0.000 0.593 145 P HA 0.091 nan 4.420 nan 0.000 0.225 145 P C -0.765 176.565 177.300 0.050 0.000 1.141 145 P CA 1.047 64.167 63.100 0.034 0.000 0.774 145 P CB -0.451 31.259 31.700 0.016 0.000 0.760 146 D N 0.385 120.804 120.400 0.032 0.000 2.412 146 D HA 0.284 4.924 4.640 0.000 0.000 0.224 146 D C 0.814 177.125 176.300 0.018 0.000 1.093 146 D CA -0.139 53.878 54.000 0.028 0.000 0.850 146 D CB 1.136 41.944 40.800 0.013 0.000 1.046 146 D HN -0.049 nan 8.370 nan 0.000 0.507 147 G N 1.993 110.803 108.800 0.017 0.000 2.353 147 G HA2 0.520 4.480 3.960 0.000 0.000 0.284 147 G HA3 0.520 4.480 3.960 0.000 0.000 0.284 147 G C 0.013 174.903 174.900 -0.017 0.000 1.172 147 G CA -0.440 44.657 45.100 -0.004 0.000 0.854 147 G HN 0.451 nan 8.290 nan 0.000 0.485 148 I N 1.627 122.187 120.570 -0.015 0.000 2.433 148 I HA 0.540 4.710 4.170 0.000 0.000 0.292 148 I C -0.483 175.626 176.117 -0.013 0.000 1.001 148 I CA -1.110 60.180 61.300 -0.017 0.000 1.119 148 I CB 2.133 40.122 38.000 -0.018 0.000 1.289 148 I HN 0.321 nan 8.210 nan 0.000 0.438 149 V N 5.701 125.610 119.914 -0.009 0.000 2.851 149 V HA 0.441 4.561 4.120 0.000 0.000 0.307 149 V C -1.629 174.476 176.094 0.018 0.000 1.129 149 V CA -0.285 62.014 62.300 -0.002 0.000 0.932 149 V CB 2.141 33.950 31.823 -0.022 0.000 1.024 149 V HN 0.863 nan 8.190 nan 0.000 0.426 150 H N 6.558 125.555 119.070 -0.123 0.000 2.504 150 H HA 0.640 5.196 4.556 0.000 0.000 0.322 150 H C -1.426 173.749 175.328 -0.256 0.000 1.055 150 H CA -0.857 55.086 56.048 -0.175 0.000 1.231 150 H CB 1.442 31.138 29.762 -0.110 0.000 1.417 150 H HN 0.627 nan 8.280 nan 0.000 0.472 151 L N 4.309 125.287 121.223 -0.408 0.000 2.362 151 L HA 0.239 4.579 4.340 0.000 0.000 0.271 151 L C 0.668 177.197 176.870 -0.570 0.000 1.002 151 L CA -0.860 53.630 54.840 -0.584 0.000 0.818 151 L CB 2.306 43.877 42.059 -0.814 0.000 1.298 151 L HN 0.720 nan 8.230 nan 0.000 0.420 152 T N -2.598 111.751 114.554 -0.341 0.000 2.828 152 T HA 0.070 4.420 4.350 0.000 0.000 0.290 152 T C 1.172 175.830 174.700 -0.069 0.000 1.019 152 T CA 0.056 62.047 62.100 -0.182 0.000 1.031 152 T CB 1.123 69.921 68.868 -0.116 0.000 1.001 152 T HN 0.791 nan 8.240 nan 0.000 0.531 153 T N -0.927 113.672 114.554 0.074 0.000 3.118 153 T HA 0.025 4.375 4.350 0.000 0.000 0.260 153 T C 1.197 175.961 174.700 0.106 0.000 1.139 153 T CA 0.161 62.382 62.100 0.200 0.000 1.085 153 T CB -0.391 68.586 68.868 0.182 0.000 0.934 153 T HN 0.615 nan 8.240 nan 0.000 0.518 154 N N 1.382 120.107 118.700 0.043 0.000 2.398 154 N HA 0.186 4.927 4.740 0.000 0.000 0.188 154 N C 1.410 176.927 175.510 0.011 0.000 1.122 154 N CA 0.712 53.776 53.050 0.022 0.000 0.866 154 N CB 0.293 38.782 38.487 0.003 0.000 0.970 154 N HN 0.701 nan 8.380 nan 0.000 0.462 155 G N 0.818 109.622 108.800 0.007 0.000 2.147 155 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 155 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 155 G C -0.056 174.814 174.900 -0.050 0.000 1.005 155 G CA 0.209 45.304 45.100 -0.008 0.000 0.713 155 G HN 0.265 nan 8.290 nan 0.000 0.515 156 T N 1.213 115.720 114.554 -0.077 0.000 2.761 156 T HA 0.499 4.849 4.350 0.000 0.000 0.296 156 T C 1.165 175.789 174.700 -0.128 0.000 0.934 156 T CA -0.190 61.859 62.100 -0.085 0.000 1.091 156 T CB 1.083 69.904 68.868 -0.078 0.000 0.896 156 T HN 0.344 nan 8.240 nan 0.000 0.515 157 I N 4.087 124.596 120.570 -0.101 0.000 2.683 157 I HA -0.042 4.128 4.170 0.000 0.000 0.286 157 I C 0.679 176.722 176.117 -0.123 0.000 1.175 157 I CA -0.145 61.090 61.300 -0.108 0.000 1.429 157 I CB 0.520 38.480 38.000 -0.066 0.000 1.371 157 I HN 0.486 nan 8.210 nan 0.000 0.569 158 L N 4.119 125.245 121.223 -0.162 0.000 2.467 158 L HA 0.284 4.624 4.340 0.000 0.000 0.213 158 L C 0.643 177.474 176.870 -0.065 0.000 1.053 158 L CA 0.984 55.726 54.840 -0.163 0.000 0.847 158 L CB -0.040 41.797 42.059 -0.370 0.000 1.075 158 L HN 0.629 nan 8.230 nan 0.000 0.479 159 S N -1.717 113.972 115.700 -0.019 0.000 2.550 159 S HA 0.713 5.183 4.470 0.000 0.000 0.270 159 S C -1.780 172.831 174.600 0.019 0.000 1.145 159 S CA -0.459 57.758 58.200 0.029 0.000 0.852 159 S CB 1.819 65.078 63.200 0.098 0.000 1.119 159 S HN -0.182 nan 8.310 nan 0.000 0.465 160 V N 4.270 124.189 119.914 0.009 0.000 2.655 160 V HA 0.501 4.621 4.120 0.000 0.000 0.301 160 V C -0.466 175.628 176.094 -0.000 0.000 1.082 160 V CA -0.783 61.517 62.300 0.000 0.000 0.899 160 V CB 1.698 33.515 31.823 -0.010 0.000 1.014 160 V HN 1.056 nan 8.190 nan 0.000 0.429 161 N N 7.481 126.179 118.700 -0.002 0.000 2.098 161 N HA -0.017 4.723 4.740 0.000 0.000 0.268 161 N C -1.611 173.897 175.510 -0.002 0.000 1.238 161 N CA 0.010 53.058 53.050 -0.003 0.000 0.822 161 N CB 1.112 39.596 38.487 -0.006 0.000 1.063 161 N HN 0.448 nan 8.380 nan 0.000 0.471 162 P HA -0.111 nan 4.420 nan 0.000 0.215 162 P C 0.129 177.431 177.300 0.003 0.000 1.157 162 P CA 1.214 64.315 63.100 0.001 0.000 0.874 162 P CB -0.039 31.663 31.700 0.002 0.000 0.790 166 G N 0.443 109.246 108.800 0.006 0.000 2.485 166 G HA2 -0.200 3.760 3.960 0.000 0.000 0.221 166 G HA3 -0.200 3.760 3.960 0.000 0.000 0.221 166 G C 1.506 176.417 174.900 0.018 0.000 1.115 166 G CA 1.327 46.434 45.100 0.012 0.000 0.751 166 G HN 0.524 nan 8.290 nan 0.000 0.567 167 R N -0.826 119.686 120.500 0.019 0.000 2.075 167 R HA 0.108 4.448 4.340 0.000 0.000 0.226 167 R C 2.271 178.578 176.300 0.012 0.000 1.114 167 R CA 0.426 56.543 56.100 0.027 0.000 0.972 167 R CB -0.388 29.931 30.300 0.032 0.000 0.869 167 R HN 0.218 nan 8.270 nan 0.000 0.437 168 L N -0.380 120.841 121.223 -0.003 0.000 2.275 168 L HA 0.004 4.344 4.340 0.000 0.000 0.215 168 L C 1.673 178.543 176.870 0.001 0.000 1.119 168 L CA 2.019 56.855 54.840 -0.007 0.000 0.790 168 L CB -1.014 41.036 42.059 -0.015 0.000 0.919 168 L HN 0.596 nan 8.230 nan 0.000 0.443 169 G N -2.140 106.662 108.800 0.005 0.000 2.234 169 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 169 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 169 G C 0.619 175.521 174.900 0.004 0.000 0.997 169 G CA 0.573 45.677 45.100 0.007 0.000 0.623 169 G HN 0.718 nan 8.290 nan 0.000 0.514 170 A N -0.435 122.386 122.820 0.000 0.000 2.806 170 A HA 0.749 5.069 4.320 0.000 0.000 0.254 170 A C -0.441 177.142 177.584 -0.001 0.000 1.437 170 A CA 0.136 52.173 52.037 -0.001 0.000 0.903 170 A CB 0.609 19.608 19.000 -0.003 0.000 1.609 170 A HN 0.162 nan 8.150 nan 0.000 0.505 171 D N -0.366 120.033 120.400 -0.002 0.000 2.185 171 D HA 0.436 5.076 4.640 0.000 0.000 0.247 171 D C -1.605 174.692 176.300 -0.005 0.000 1.027 171 D CA -1.613 52.386 54.000 -0.002 0.000 0.861 171 D CB 1.440 42.239 40.800 -0.002 0.000 1.202 171 D HN 0.054 nan 8.370 nan 0.000 0.453 172 P HA -0.244 nan 4.420 nan 0.000 0.221 172 P C 0.306 177.602 177.300 -0.007 0.000 1.160 172 P CA 1.666 64.763 63.100 -0.005 0.000 0.933 172 P CB 0.320 32.018 31.700 -0.003 0.000 0.793 173 D N -0.912 119.485 120.400 -0.006 0.000 2.144 173 D HA -0.107 4.533 4.640 0.000 0.000 0.200 173 D C 1.798 178.093 176.300 -0.008 0.000 0.978 173 D CA 1.886 55.883 54.000 -0.007 0.000 0.833 173 D CB -1.346 39.451 40.800 -0.005 0.000 0.961 173 D HN 0.327 nan 8.370 nan 0.000 0.470 174 T N -1.811 112.739 114.554 -0.007 0.000 3.148 174 T HA 0.099 4.449 4.350 0.000 0.000 0.253 174 T C 1.383 176.076 174.700 -0.010 0.000 1.134 174 T CA 0.087 62.182 62.100 -0.008 0.000 1.051 174 T CB 0.073 68.938 68.868 -0.006 0.000 0.959 174 T HN -0.049 nan 8.240 nan 0.000 0.525 175 L N 1.560 122.776 121.223 -0.013 0.000 2.467 175 L HA 0.401 4.741 4.340 0.000 0.000 0.213 175 L C 1.039 177.896 176.870 -0.023 0.000 1.053 175 L CA 0.187 55.017 54.840 -0.016 0.000 0.847 175 L CB 0.199 42.248 42.059 -0.016 0.000 1.075 175 L HN 0.376 nan 8.230 nan 0.000 0.479 176 V N -0.922 118.978 119.914 -0.023 0.000 2.655 176 V HA 0.548 4.668 4.120 0.000 0.000 0.300 176 V C 1.230 177.305 176.094 -0.032 0.000 1.044 176 V CA 0.298 62.579 62.300 -0.032 0.000 1.095 176 V CB 0.187 31.993 31.823 -0.028 0.000 0.952 176 V HN 0.611 nan 8.190 nan 0.000 0.485 177 G N 2.598 111.372 108.800 -0.042 0.000 2.279 177 G HA2 -0.219 3.741 3.960 0.000 0.000 0.223 177 G HA3 -0.219 3.741 3.960 0.000 0.000 0.223 177 G C 0.315 175.195 174.900 -0.034 0.000 1.015 177 G CA 0.412 45.490 45.100 -0.037 0.000 0.621 177 G HN 0.981 nan 8.290 nan 0.000 0.506 178 Q N 0.052 119.833 119.800 -0.032 0.000 2.256 178 Q HA 0.606 4.946 4.340 0.000 0.000 0.232 178 Q C 0.091 176.072 176.000 -0.031 0.000 0.965 178 Q CA -0.411 55.376 55.803 -0.027 0.000 0.908 178 Q CB 0.820 29.546 28.738 -0.021 0.000 1.209 178 Q HN 0.324 nan 8.270 nan 0.000 0.489 179 Q N 0.858 120.644 119.800 -0.023 0.000 2.243 179 Q HA 0.105 4.445 4.340 0.000 0.000 0.252 179 Q C 0.185 176.175 176.000 -0.016 0.000 0.909 179 Q CA -0.081 55.710 55.803 -0.021 0.000 0.922 179 Q CB 1.133 29.863 28.738 -0.013 0.000 1.215 179 Q HN 0.669 nan 8.270 nan 0.000 0.427 180 L N 2.727 123.941 121.223 -0.015 0.000 2.043 180 L HA -0.216 4.124 4.340 0.000 0.000 0.212 180 L C 1.730 178.600 176.870 -0.000 0.000 1.075 180 L CA 2.564 57.400 54.840 -0.007 0.000 0.752 180 L CB -0.589 41.473 42.059 0.006 0.000 0.891 180 L HN 0.893 nan 8.230 nan 0.000 0.432 181 S N -1.265 114.438 115.700 0.005 0.000 2.500 181 S HA 0.003 4.473 4.470 0.000 0.000 0.239 181 S C 1.630 176.232 174.600 0.004 0.000 0.989 181 S CA 0.608 58.813 58.200 0.007 0.000 0.951 181 S CB -0.563 62.642 63.200 0.009 0.000 0.759 181 S HN 0.468 nan 8.310 nan 0.000 0.523 182 A N -0.113 122.707 122.820 -0.001 0.000 2.430 182 A HA 0.713 5.033 4.320 0.000 0.000 0.243 182 A C 0.421 178.004 177.584 -0.003 0.000 1.254 182 A CA -0.245 51.791 52.037 -0.002 0.000 0.914 182 A CB 0.344 19.342 19.000 -0.004 0.000 0.998 182 A HN 0.391 nan 8.150 nan 0.000 0.515 186 S N 3.276 118.986 115.700 0.016 0.000 2.361 186 S HA -0.219 4.251 4.470 0.000 0.000 0.214 186 S C 1.713 176.323 174.600 0.018 0.000 1.034 186 S CA 1.706 59.914 58.200 0.015 0.000 1.025 186 S CB -0.508 62.699 63.200 0.012 0.000 0.996 186 S HN 0.784 nan 8.310 nan 0.000 0.422 187 E N 2.641 122.851 120.200 0.017 0.000 2.113 187 E HA -0.295 4.055 4.350 0.000 0.000 0.210 187 E C 2.037 178.651 176.600 0.024 0.000 1.040 187 E CA 1.528 57.938 56.400 0.018 0.000 0.847 187 E CB -0.785 28.926 29.700 0.018 0.000 0.755 187 E HN 0.480 nan 8.360 nan 0.000 0.459 188 A N 1.788 124.627 122.820 0.031 0.000 1.865 188 A HA -0.101 4.219 4.320 0.000 0.000 0.217 188 A C 2.655 180.264 177.584 0.041 0.000 1.191 188 A CA 2.590 54.652 52.037 0.041 0.000 0.623 188 A CB -1.312 17.717 19.000 0.048 0.000 0.826 188 A HN 0.494 nan 8.150 nan 0.000 0.444 189 A N 0.224 123.064 122.820 0.033 0.000 1.903 189 A HA -0.318 4.002 4.320 0.000 0.000 0.219 189 A C 1.889 179.502 177.584 0.048 0.000 1.191 189 A CA 2.252 54.313 52.037 0.040 0.000 0.638 189 A CB -1.101 17.915 19.000 0.027 0.000 0.823 189 A HN 0.743 nan 8.150 nan 0.000 0.451 190 N N -0.998 117.721 118.700 0.032 0.000 2.120 190 N HA -0.177 4.563 4.740 0.000 0.000 0.188 190 N C 2.005 177.521 175.510 0.009 0.000 1.024 190 N CA 1.581 54.645 53.050 0.022 0.000 0.852 190 N CB -0.212 38.282 38.487 0.013 0.000 1.003 190 N HN 0.614 nan 8.380 nan 0.000 0.424 191 Q N 0.609 120.415 119.800 0.009 0.000 2.084 191 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 191 Q C 1.953 177.937 176.000 -0.026 0.000 0.978 191 Q CA 1.237 57.034 55.803 -0.011 0.000 0.844 191 Q CB 0.075 28.817 28.738 0.006 0.000 0.898 191 Q HN 0.282 nan 8.270 nan 0.000 0.426 192 R N -0.231 120.296 120.500 0.045 0.000 2.096 192 R HA -0.200 4.140 4.340 0.000 0.000 0.240 192 R C 2.193 178.506 176.300 0.021 0.000 1.139 192 R CA 1.465 57.639 56.100 0.124 0.000 0.952 192 R CB -0.575 29.861 30.300 0.228 0.000 0.854 192 R HN 0.213 nan 8.270 nan 0.000 0.436 193 L N 1.322 122.589 121.223 0.074 0.000 2.141 193 L HA -0.118 4.222 4.340 0.000 0.000 0.209 193 L C 2.032 178.848 176.870 -0.090 0.000 1.094 193 L CA 1.770 56.672 54.840 0.104 0.000 0.763 193 L CB -0.257 41.876 42.059 0.124 0.000 0.908 193 L HN 0.071 nan 8.230 nan 0.000 0.437 194 E N -0.131 119.996 120.200 -0.121 0.000 2.072 194 E HA -0.149 4.201 4.350 0.000 0.000 0.191 194 E C 2.214 178.638 176.600 -0.293 0.000 0.985 194 E CA 1.228 57.533 56.400 -0.157 0.000 0.801 194 E CB -0.432 29.206 29.700 -0.102 0.000 0.750 194 E HN 0.586 nan 8.360 nan 0.000 0.452 195 A N 1.233 123.800 122.820 -0.422 0.000 1.865 195 A HA -0.144 4.176 4.320 0.000 0.000 0.217 195 A C 2.512 179.513 177.584 -0.971 0.000 1.191 195 A CA 2.256 53.877 52.037 -0.694 0.000 0.623 195 A CB -1.293 17.125 19.000 -0.970 0.000 0.826 195 A HN 0.348 nan 8.150 nan 0.000 0.444 196 G N -0.506 107.548 108.800 -1.243 0.000 2.476 196 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 196 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 196 G C 1.681 175.938 174.900 -1.072 0.000 1.164 196 G CA 1.218 45.290 45.100 -1.713 0.000 0.768 196 G HN 0.576 nan 8.290 nan 0.000 0.560 197 K N 0.138 120.215 120.400 -0.538 0.000 2.147 197 K HA -0.016 4.304 4.320 0.000 0.000 0.205 197 K C 2.835 179.298 176.600 -0.229 0.000 1.049 197 K CA 1.030 57.172 56.287 -0.242 0.000 0.936 197 K CB -0.151 32.286 32.500 -0.105 0.000 0.722 197 K HN 0.285 nan 8.250 nan 0.000 0.446 198 S N 0.428 115.959 115.700 -0.282 0.000 2.355 198 S HA -0.107 4.364 4.470 0.000 0.000 0.222 198 S C 2.021 176.512 174.600 -0.182 0.000 1.031 198 S CA 1.161 59.239 58.200 -0.203 0.000 0.993 198 S CB -0.139 62.935 63.200 -0.210 0.000 0.859 198 S HN 0.408 nan 8.310 nan 0.000 0.453 199 A N 0.808 123.478 122.820 -0.249 0.000 1.908 199 A HA -0.062 4.258 4.320 0.000 0.000 0.218 199 A C 2.284 179.801 177.584 -0.111 0.000 1.181 199 A CA 1.830 53.766 52.037 -0.168 0.000 0.627 199 A CB -1.024 17.864 19.000 -0.186 0.000 0.818 199 A HN 0.417 nan 8.150 nan 0.000 0.445 200 V N 0.563 120.394 119.914 -0.138 0.000 2.261 200 V HA -0.218 3.902 4.120 0.000 0.000 0.246 200 V C 2.421 178.496 176.094 -0.031 0.000 1.047 200 V CA 2.130 64.404 62.300 -0.043 0.000 1.015 200 V CB -0.768 31.057 31.823 0.004 0.000 0.642 200 V HN 0.559 nan 8.190 nan 0.000 0.446 201 E N 1.479 121.649 120.200 -0.051 0.000 2.333 201 E HA -0.140 4.210 4.350 0.000 0.000 0.198 201 E C 0.573 177.156 176.600 -0.028 0.000 1.007 201 E CA 1.008 57.388 56.400 -0.034 0.000 0.845 201 E CB -0.512 29.163 29.700 -0.042 0.000 0.766 201 E HN 0.917 nan 8.360 nan 0.000 0.507 202 N N -0.982 117.699 118.700 -0.032 0.000 2.642 202 N HA 0.221 4.961 4.740 0.000 0.000 0.308 202 N C 0.292 175.793 175.510 -0.016 0.000 1.914 202 N CA 0.077 53.114 53.050 -0.021 0.000 0.893 202 N CB 0.303 38.776 38.487 -0.023 0.000 1.322 202 N HN -0.033 nan 8.380 nan 0.000 0.490 203 G N 0.279 109.073 108.800 -0.010 0.000 2.180 203 G HA2 -0.216 3.744 3.960 0.000 0.000 0.259 203 G HA3 -0.216 3.744 3.960 0.000 0.000 0.259 203 G C -0.230 174.671 174.900 0.002 0.000 0.806 203 G CA 1.240 46.340 45.100 0.000 0.000 1.131 203 G HN 0.634 nan 8.290 nan 0.000 0.411 204 T N -0.524 114.028 114.554 -0.003 0.000 2.912 204 T HA 0.693 5.043 4.350 0.000 0.000 0.299 204 T C 0.424 175.133 174.700 0.013 0.000 1.052 204 T CA 0.365 62.468 62.100 0.004 0.000 0.996 204 T CB 1.210 70.077 68.868 -0.001 0.000 1.070 204 T HN 1.450 nan 8.240 nan 0.000 0.465 205 A N 3.318 126.155 122.820 0.028 0.000 2.540 205 A HA 0.518 4.838 4.320 0.000 0.000 0.239 205 A C 0.504 178.118 177.584 0.051 0.000 1.061 205 A CA 0.413 52.478 52.037 0.048 0.000 0.758 205 A CB -0.135 18.891 19.000 0.044 0.000 0.991 205 A HN 0.789 nan 8.150 nan 0.000 0.502 206 T N 2.233 116.840 114.554 0.088 0.000 2.893 206 T HA 0.604 4.954 4.350 0.000 0.000 0.291 206 T C -0.307 174.472 174.700 0.131 0.000 1.028 206 T CA -0.438 61.722 62.100 0.100 0.000 0.995 206 T CB 1.031 69.949 68.868 0.083 0.000 1.051 206 T HN 0.684 nan 8.240 nan 0.000 0.470 207 R N 1.528 122.076 120.500 0.081 0.000 2.513 207 R HA 0.738 5.078 4.340 0.000 0.000 0.301 207 R C -0.618 175.675 176.300 -0.013 0.000 0.968 207 R CA -0.476 55.622 56.100 -0.003 0.000 0.872 207 R CB 1.680 32.010 30.300 0.051 0.000 1.177 207 R HN 0.828 nan 8.270 nan 0.000 0.444 208 S N 1.255 116.906 115.700 -0.083 0.000 2.840 208 S HA 0.586 5.056 4.470 0.000 0.000 0.307 208 S C -1.041 173.493 174.600 -0.109 0.000 1.180 208 S CA -1.199 56.983 58.200 -0.030 0.000 0.846 208 S CB 1.938 65.188 63.200 0.083 0.000 1.233 208 S HN 0.522 nan 8.310 nan 0.000 0.548 209 E N 0.066 120.279 120.200 0.023 0.000 2.408 209 E HA 0.652 5.002 4.350 0.000 0.000 0.275 209 E C -1.907 174.782 176.600 0.148 0.000 0.935 209 E CA -0.818 55.630 56.400 0.080 0.000 0.775 209 E CB 1.805 31.610 29.700 0.174 0.000 1.277 209 E HN 0.746 nan 8.360 nan 0.000 0.455 210 D N -0.583 119.950 120.400 0.221 0.000 2.643 210 D HA 0.596 5.236 4.640 0.000 0.000 0.283 210 D C -1.583 174.882 176.300 0.274 0.000 1.242 210 D CA -0.869 53.258 54.000 0.211 0.000 0.863 210 D CB 0.893 41.798 40.800 0.174 0.000 1.382 210 D HN 0.445 nan 8.370 nan 0.000 0.444 211 A N 0.137 123.071 122.820 0.189 0.000 2.335 211 A HA 0.687 5.007 4.320 0.000 0.000 0.304 211 A C -0.989 176.704 177.584 0.181 0.000 1.118 211 A CA -0.577 51.559 52.037 0.165 0.000 0.757 211 A CB 1.058 20.084 19.000 0.043 0.000 1.188 211 A HN 0.551 nan 8.150 nan 0.000 0.460 212 V N 1.467 121.547 119.914 0.277 0.000 2.876 212 V HA 0.879 4.999 4.120 0.000 0.000 0.312 212 V C 1.007 177.230 176.094 0.215 0.000 1.085 212 V CA 0.021 62.459 62.300 0.230 0.000 0.945 212 V CB 0.861 32.813 31.823 0.214 0.000 1.017 212 V HN 2.256 nan 8.190 nan 0.000 0.428 213 G N 2.573 111.451 108.800 0.131 0.000 2.591 213 G HA2 -0.063 3.897 3.960 0.000 0.000 0.278 213 G HA3 -0.063 3.897 3.960 0.000 0.000 0.278 213 G C 0.802 175.745 174.900 0.072 0.000 1.293 213 G CA 0.238 45.396 45.100 0.097 0.000 0.930 213 G HN 1.975 nan 8.290 nan 0.000 0.562 214 G N 0.078 108.906 108.800 0.047 0.000 3.332 214 G HA2 0.436 4.396 3.960 0.000 0.000 0.242 214 G HA3 0.436 4.396 3.960 0.000 0.000 0.242 214 G C 0.668 175.560 174.900 -0.013 0.000 1.276 214 G CA 0.437 45.546 45.100 0.016 0.000 0.988 214 G HN 0.620 nan 8.290 nan 0.000 0.517 215 R N -0.224 120.260 120.500 -0.026 0.000 2.670 215 R HA 0.282 4.622 4.340 0.000 0.000 0.289 215 R C -1.445 174.698 176.300 -0.261 0.000 0.965 215 R CA -1.005 54.986 56.100 -0.181 0.000 0.899 215 R CB 1.492 31.597 30.300 -0.325 0.000 1.173 215 R HN 0.146 nan 8.270 nan 0.000 0.456 216 H N 2.454 121.294 119.070 -0.382 0.000 2.652 216 H HA 0.234 4.791 4.556 0.000 0.000 0.298 216 H C -1.106 173.958 175.328 -0.440 0.000 1.076 216 H CA -0.545 55.337 56.048 -0.277 0.000 1.360 216 H CB 0.058 29.738 29.762 -0.137 0.000 1.421 216 H HN 0.361 nan 8.280 nan 0.000 0.464 217 Y N 3.548 123.931 120.300 0.139 0.000 2.331 217 Y HA 0.177 4.727 4.550 0.000 0.000 0.338 217 Y C 0.315 176.190 175.900 -0.042 0.000 0.992 217 Y CA -0.789 57.320 58.100 0.015 0.000 1.121 217 Y CB 0.761 39.240 38.460 0.032 0.000 1.184 217 Y HN 0.691 nan 8.280 nan 0.000 0.469 218 H N 3.029 122.088 119.070 -0.019 0.000 2.562 218 H HA 0.426 4.982 4.556 0.000 0.000 0.314 218 H C -1.160 174.161 175.328 -0.012 0.000 1.079 218 H CA -0.501 55.523 56.048 -0.039 0.000 1.349 218 H CB 0.434 30.140 29.762 -0.093 0.000 1.432 218 H HN 0.748 nan 8.280 nan 0.000 0.479 219 N N 3.977 122.388 118.700 -0.481 0.000 2.342 219 N HA 0.169 4.909 4.740 0.000 0.000 0.293 219 N C -1.411 173.745 175.510 -0.590 0.000 1.026 219 N CA -0.838 51.951 53.050 -0.435 0.000 0.857 219 N CB 1.923 40.193 38.487 -0.361 0.000 1.256 219 N HN 0.586 nan 8.380 nan 0.000 0.484 220 Q N 2.538 122.050 119.800 -0.480 0.000 2.325 220 Q HA 0.317 4.657 4.340 0.000 0.000 0.270 220 Q C -1.667 174.094 176.000 -0.398 0.000 1.020 220 Q CA -0.705 54.908 55.803 -0.317 0.000 0.785 220 Q CB 0.951 29.654 28.738 -0.058 0.000 1.259 220 Q HN 0.578 nan 8.270 nan 0.000 0.452 221 Y N 4.303 124.603 120.300 -0.000 0.000 2.353 221 Y HA 0.452 5.002 4.550 0.000 0.000 0.340 221 Y C -0.307 175.610 175.900 0.027 0.000 0.972 221 Y CA -0.693 57.419 58.100 0.020 0.000 1.157 221 Y CB 0.883 39.252 38.460 -0.152 0.000 1.157 221 Y HN 0.459 nan 8.280 nan 0.000 0.495 222 I N 6.052 126.753 120.570 0.219 0.000 2.437 222 I HA 0.344 4.514 4.170 0.000 0.000 0.279 222 I C -2.543 173.689 176.117 0.191 0.000 1.028 222 I CA -2.446 58.940 61.300 0.143 0.000 1.142 222 I CB 1.232 39.279 38.000 0.080 0.000 1.266 222 I HN 0.329 nan 8.210 nan 0.000 0.461 223 P HA -0.033 nan 4.420 nan 0.000 0.263 223 P C -0.398 176.978 177.300 0.125 0.000 1.175 223 P CA 0.112 63.320 63.100 0.180 0.000 0.761 223 P CB 0.517 32.273 31.700 0.095 0.000 0.794 224 V N 4.208 124.204 119.914 0.137 0.000 2.427 224 V HA 0.144 4.264 4.120 0.000 0.000 0.286 224 V C 0.294 176.410 176.094 0.037 0.000 1.034 224 V CA -0.288 62.045 62.300 0.056 0.000 0.893 224 V CB 1.290 33.136 31.823 0.038 0.000 0.982 224 V HN 0.417 nan 8.190 nan 0.000 0.452 225 D N 3.758 124.150 120.400 -0.012 0.000 2.422 225 D HA 0.360 5.000 4.640 0.000 0.000 0.227 225 D C 0.210 176.434 176.300 -0.126 0.000 1.190 225 D CA 0.362 54.327 54.000 -0.058 0.000 0.905 225 D CB 1.076 41.839 40.800 -0.061 0.000 1.034 225 D HN 0.699 nan 8.370 nan 0.000 0.507 226 S N 1.446 117.061 115.700 -0.141 0.000 2.661 226 S HA 0.306 4.776 4.470 0.000 0.000 0.285 226 S C 0.481 174.908 174.600 -0.289 0.000 1.138 226 S CA -0.788 57.286 58.200 -0.210 0.000 0.855 226 S CB 1.520 64.703 63.200 -0.028 0.000 1.136 226 S HN 0.377 nan 8.310 nan 0.000 0.484 227 H N 0.447 119.536 119.070 0.033 0.000 2.547 227 H HA 0.263 4.819 4.556 0.000 0.000 0.274 227 H C 0.261 175.601 175.328 0.020 0.000 1.024 227 H CA 0.090 56.152 56.048 0.023 0.000 1.155 227 H CB -0.142 29.630 29.762 0.018 0.000 1.344 227 H HN 0.351 nan 8.280 nan 0.000 0.598 228 R N 1.167 121.708 120.500 0.069 0.000 2.698 228 R HA -0.033 4.307 4.340 0.000 0.000 0.266 228 R C 1.681 178.007 176.300 0.043 0.000 1.026 228 R CA 0.098 56.224 56.100 0.044 0.000 1.102 228 R CB 1.168 31.475 30.300 0.012 0.000 0.978 228 R HN 0.189 nan 8.270 nan 0.000 0.436 229 K N 0.957 121.376 120.400 0.033 0.000 2.103 229 K HA -0.018 4.302 4.320 0.000 0.000 0.204 229 K C 0.032 176.645 176.600 0.020 0.000 1.052 229 K CA 0.754 57.059 56.287 0.029 0.000 0.945 229 K CB 0.249 32.762 32.500 0.022 0.000 0.722 229 K HN 0.496 nan 8.250 nan 0.000 0.443 230 S N 1.903 117.608 115.700 0.009 0.000 2.568 230 S HA 0.011 4.481 4.470 0.000 0.000 0.282 230 S C -0.461 174.148 174.600 0.015 0.000 1.338 230 S CA -0.349 57.854 58.200 0.004 0.000 1.045 230 S CB 0.668 63.856 63.200 -0.020 0.000 0.873 230 S HN 0.172 nan 8.310 nan 0.000 0.516 231 D N 1.730 122.149 120.400 0.031 0.000 2.308 231 D HA 0.338 4.979 4.640 0.000 0.000 0.251 231 D C 0.097 176.445 176.300 0.080 0.000 1.127 231 D CA 0.404 54.442 54.000 0.062 0.000 0.876 231 D CB 1.330 42.176 40.800 0.076 0.000 1.176 231 D HN 0.373 nan 8.370 nan 0.000 0.446 232 T N 1.546 116.169 114.554 0.116 0.000 2.900 232 T HA 0.685 5.035 4.350 0.000 0.000 0.295 232 T C -1.313 173.552 174.700 0.276 0.000 1.044 232 T CA -0.711 61.452 62.100 0.106 0.000 0.995 232 T CB 0.429 69.353 68.868 0.092 0.000 1.072 232 T HN 0.293 nan 8.240 nan 0.000 0.473 233 F N 1.083 121.148 119.950 0.192 0.000 2.668 233 F HA 0.660 5.187 4.527 0.000 0.000 0.309 233 F C -1.091 174.849 175.800 0.232 0.000 1.117 233 F CA -1.159 56.946 58.000 0.175 0.000 0.951 233 F CB 1.397 40.472 39.000 0.125 0.000 1.323 233 F HN 0.374 nan 8.300 nan 0.000 0.451 234 Q N 2.572 122.560 119.800 0.314 0.000 2.257 234 Q HA 0.487 4.827 4.340 0.000 0.000 0.255 234 Q C -1.449 174.734 176.000 0.305 0.000 0.920 234 Q CA -1.101 54.798 55.803 0.160 0.000 0.927 234 Q CB 2.608 31.345 28.738 -0.001 0.000 1.229 234 Q HN 0.767 nan 8.270 nan 0.000 0.433 235 L N 3.556 124.900 121.223 0.202 0.000 2.265 235 L HA 0.329 4.669 4.340 0.000 0.000 0.289 235 L C -1.174 175.664 176.870 -0.053 0.000 1.033 235 L CA -0.402 54.477 54.840 0.065 0.000 0.814 235 L CB 1.310 43.445 42.059 0.126 0.000 1.203 235 L HN 0.301 nan 8.230 nan 0.000 0.423 236 V N 4.508 124.351 119.914 -0.118 0.000 2.318 236 V HA 0.400 4.520 4.120 0.000 0.000 0.271 236 V C 0.442 176.481 176.094 -0.091 0.000 1.030 236 V CA -0.268 61.988 62.300 -0.074 0.000 0.844 236 V CB 0.778 32.580 31.823 -0.034 0.000 1.015 236 V HN 0.865 nan 8.190 nan 0.000 0.460 237 S N 5.430 121.093 115.700 -0.062 0.000 2.422 237 S HA 0.521 4.991 4.470 0.000 0.000 0.308 237 S C -0.149 174.501 174.600 0.083 0.000 1.097 237 S CA -0.643 57.538 58.200 -0.033 0.000 1.099 237 S CB 0.337 63.460 63.200 -0.128 0.000 0.976 237 S HN 0.759 nan 8.310 nan 0.000 0.471 238 R N 3.453 124.049 120.500 0.160 0.000 2.343 238 R HA 0.236 4.576 4.340 0.000 0.000 0.320 238 R C -1.139 175.272 176.300 0.185 0.000 0.956 238 R CA -0.619 55.573 56.100 0.153 0.000 0.836 238 R CB 0.747 31.106 30.300 0.099 0.000 1.151 238 R HN 0.485 nan 8.270 nan 0.000 0.450 239 D N 5.837 126.329 120.400 0.153 0.000 2.338 239 D HA 0.037 4.677 4.640 0.000 0.000 0.255 239 D C 0.884 177.140 176.300 -0.073 0.000 1.237 239 D CA -0.210 53.788 54.000 -0.003 0.000 0.883 239 D CB 0.668 41.488 40.800 0.032 0.000 1.087 239 D HN 0.680 nan 8.370 nan 0.000 0.485 240 I N 0.440 120.921 120.570 -0.148 0.000 4.025 240 I HA 0.185 4.355 4.170 0.000 0.000 0.336 240 I C 0.534 176.596 176.117 -0.092 0.000 1.390 240 I CA -0.595 60.623 61.300 -0.136 0.000 1.099 240 I CB 0.164 38.037 38.000 -0.213 0.000 1.049 240 I HN -0.012 nan 8.210 nan 0.000 0.394 241 T N 0.000 114.505 114.554 -0.081 0.000 3.816 241 T HA 0.000 4.350 4.350 0.000 0.000 0.228 241 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 241 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 241 T HN 0.000 nan 8.240 nan 0.000 0.658