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 1hbx_1_E DATA FIRST_RESID 135 DATA SEQUENCE KPGKKTRGRV KIKMEFIDNK LRRYTTFSKR KTGIMKKAYE LSTLTGTQVL DATA SEQUENCE LLVASETGHV YTFATRKLQP MITSETGKAL IQTCLNSPD 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 135 K HA 0.000 nan 4.320 nan 0.000 0.191 135 K C 0.000 176.599 176.600 -0.002 0.000 0.988 135 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 135 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 136 P HA 0.102 nan 4.420 nan 0.000 0.226 136 P C 0.756 178.054 177.300 -0.002 0.000 1.153 136 P CA 1.682 64.781 63.100 -0.002 0.000 0.777 136 P CB 0.420 32.119 31.700 -0.002 0.000 0.794 137 G N -1.488 107.311 108.800 -0.002 0.000 5.432 137 G HA2 0.409 4.369 3.960 0.000 0.000 0.221 137 G HA3 0.409 4.369 3.960 0.000 0.000 0.221 137 G C 0.048 174.946 174.900 -0.003 0.000 0.809 137 G CA -0.145 44.953 45.100 -0.002 0.000 0.700 137 G HN 0.571 nan 8.290 nan 0.000 0.367 138 K N -0.084 120.314 120.400 -0.003 0.000 2.138 138 K HA 0.814 5.134 4.320 0.000 0.000 0.263 138 K C 1.080 177.678 176.600 -0.003 0.000 0.965 138 K CA 0.204 56.489 56.287 -0.003 0.000 0.868 138 K CB 0.868 nan 32.500 nan 0.000 1.083 138 K HN 0.558 nan 8.250 nan 0.000 0.443 139 K N 0.256 120.654 120.400 -0.004 0.000 2.148 139 K HA 0.049 4.369 4.320 0.000 0.000 0.204 139 K C 1.379 177.977 176.600 -0.004 0.000 1.050 139 K CA 2.231 58.516 56.287 -0.004 0.000 0.942 139 K CB -0.535 nan 32.500 nan 0.000 0.724 139 K HN 1.310 nan 8.250 nan 0.000 0.446 140 T N -4.887 109.664 114.554 -0.005 0.000 2.647 140 T HA 0.521 4.871 4.350 0.000 0.000 0.295 140 T C 0.348 175.045 174.700 -0.005 0.000 1.126 140 T CA -0.436 61.661 62.100 -0.005 0.000 1.040 140 T CB 1.394 70.259 68.868 -0.006 0.000 1.472 140 T HN 0.147 nan 8.240 nan 0.000 0.500 141 R N -0.128 120.369 120.500 -0.005 0.000 2.334 141 R HA 0.525 4.865 4.340 0.000 0.000 0.212 141 R C 1.504 177.800 176.300 -0.007 0.000 0.897 141 R CA 0.333 56.430 56.100 -0.006 0.000 1.056 141 R CB -0.158 30.139 30.300 -0.005 0.000 1.046 141 R HN 1.080 nan 8.270 nan 0.000 0.513 142 G N 2.191 110.987 108.800 -0.008 0.000 2.569 142 G HA2 -0.386 3.574 3.960 0.000 0.000 0.259 142 G HA3 -0.386 3.574 3.960 0.000 0.000 0.259 142 G C -0.583 174.311 174.900 -0.010 0.000 1.263 142 G CA 0.049 45.143 45.100 -0.009 0.000 0.928 142 G HN 0.402 nan 8.290 nan 0.000 0.572 143 R N -0.447 120.046 120.500 -0.012 0.000 2.594 143 R HA 0.513 4.853 4.340 0.000 0.000 0.272 143 R C 0.500 176.792 176.300 -0.012 0.000 1.074 143 R CA 0.076 56.168 56.100 -0.013 0.000 1.105 143 R CB 0.639 30.930 30.300 -0.015 0.000 1.008 143 R HN 1.438 nan 8.270 nan 0.000 0.472 144 V N 0.548 120.455 119.914 -0.012 0.000 2.823 144 V HA 0.487 4.607 4.120 0.000 0.000 0.312 144 V C -0.733 175.354 176.094 -0.012 0.000 1.072 144 V CA -1.330 60.964 62.300 -0.011 0.000 0.937 144 V CB 1.663 33.480 31.823 -0.010 0.000 1.013 144 V HN 0.741 nan 8.190 nan 0.000 0.430 145 K N 3.685 124.079 120.400 -0.010 0.000 2.448 145 K HA 0.490 4.810 4.320 0.000 0.000 0.278 145 K C -0.331 176.262 176.600 -0.010 0.000 1.009 145 K CA -0.027 56.254 56.287 -0.010 0.000 0.995 145 K CB 0.386 32.882 32.500 -0.007 0.000 0.917 145 K HN 0.905 nan 8.250 nan 0.000 0.481 146 I N -0.265 120.298 120.570 -0.012 0.000 2.969 146 I HA 0.445 4.615 4.170 0.000 0.000 0.307 146 I C -1.149 174.962 176.117 -0.010 0.000 1.149 146 I CA -1.017 60.275 61.300 -0.013 0.000 1.008 146 I CB 1.757 39.745 38.000 -0.020 0.000 1.232 146 I HN 0.555 nan 8.210 nan 0.000 0.435 147 K N 2.760 123.155 120.400 -0.009 0.000 2.350 147 K HA 0.245 4.565 4.320 0.000 0.000 0.279 147 K C -0.163 176.435 176.600 -0.003 0.000 1.027 147 K CA -0.345 55.940 56.287 -0.002 0.000 0.969 147 K CB 0.556 33.058 32.500 0.004 0.000 0.954 147 K HN 0.546 nan 8.250 nan 0.000 0.474 148 M N 4.809 124.411 119.600 0.004 0.000 3.213 148 M HA 0.016 4.496 4.480 0.000 0.000 0.275 148 M C -0.574 175.739 176.300 0.022 0.000 1.424 148 M CA 0.543 55.847 55.300 0.007 0.000 1.561 148 M CB -0.836 31.769 32.600 0.009 0.000 1.109 148 M HN 0.600 nan 8.290 nan 0.000 0.552 149 E N 1.269 121.484 120.200 0.025 0.000 2.421 149 E HA 0.322 4.672 4.350 0.000 0.000 0.265 149 E C -1.304 175.345 176.600 0.080 0.000 0.990 149 E CA -1.006 55.432 56.400 0.063 0.000 0.874 149 E CB 0.709 30.448 29.700 0.065 0.000 1.646 149 E HN 0.210 nan 8.360 nan 0.000 0.451 150 F N 1.834 121.783 119.950 -0.001 0.000 2.504 150 F HA 0.330 4.857 4.527 0.000 0.000 0.369 150 F C -0.037 175.758 175.800 -0.009 0.000 1.082 150 F CA -0.386 57.610 58.000 -0.007 0.000 1.216 150 F CB 0.375 39.368 39.000 -0.011 0.000 1.108 150 F HN 0.281 nan 8.300 nan 0.000 0.554 151 I N 7.419 127.517 120.570 -0.786 0.000 2.406 151 I HA -0.026 4.144 4.170 0.000 0.000 0.293 151 I C 1.371 177.110 176.117 -0.631 0.000 1.101 151 I CA 0.103 61.082 61.300 -0.536 0.000 1.334 151 I CB 0.334 38.094 38.000 -0.400 0.000 1.421 151 I HN 0.720 nan 8.210 nan 0.000 0.513 152 D N 6.056 126.352 120.400 -0.174 0.000 2.084 152 D HA -0.203 4.437 4.640 0.000 0.000 0.194 152 D C 0.944 177.247 176.300 0.006 0.000 0.990 152 D CA 0.951 54.977 54.000 0.044 0.000 0.826 152 D CB 0.155 41.024 40.800 0.114 0.000 0.971 152 D HN 0.564 nan 8.370 nan 0.000 0.453 153 N N 1.315 120.001 118.700 -0.023 0.000 2.414 153 N HA -0.127 4.614 4.740 0.000 0.000 0.268 153 N C 0.920 176.428 175.510 -0.003 0.000 1.286 153 N CA 0.251 53.302 53.050 0.002 0.000 0.896 153 N CB 1.069 39.555 38.487 -0.003 0.000 1.093 153 N HN 0.199 nan 8.380 nan 0.000 0.480 154 K N 3.795 124.230 120.400 0.059 0.000 2.009 154 K HA -0.209 4.111 4.320 0.000 0.000 0.210 154 K C 1.929 178.640 176.600 0.186 0.000 1.049 154 K CA 1.234 57.600 56.287 0.131 0.000 0.929 154 K CB -0.167 32.461 32.500 0.214 0.000 0.714 154 K HN 0.572 nan 8.250 nan 0.000 0.440 155 L N 1.646 122.948 121.223 0.132 0.000 1.963 155 L HA -0.277 4.063 4.340 0.000 0.000 0.220 155 L C 2.237 179.167 176.870 0.101 0.000 1.076 155 L CA 1.887 56.796 54.840 0.115 0.000 0.772 155 L CB -0.607 41.488 42.059 0.059 0.000 0.892 155 L HN 0.178 nan 8.230 nan 0.000 0.435 156 R N -0.721 119.805 120.500 0.044 0.000 2.127 156 R HA -0.263 4.077 4.340 0.000 0.000 0.228 156 R C 2.339 178.642 176.300 0.005 0.000 1.125 156 R CA 2.082 58.189 56.100 0.013 0.000 0.904 156 R CB -0.747 29.539 30.300 -0.022 0.000 0.831 156 R HN 0.409 nan 8.270 nan 0.000 0.431 157 R N 0.125 120.582 120.500 -0.072 0.000 2.248 157 R HA -0.318 4.023 4.340 0.000 0.000 0.236 157 R C 2.244 178.509 176.300 -0.058 0.000 1.111 157 R CA 2.609 58.609 56.100 -0.167 0.000 0.894 157 R CB -0.973 29.115 30.300 -0.353 0.000 0.905 157 R HN 0.280 nan 8.270 nan 0.000 0.426 158 Y N 0.675 120.983 120.300 0.013 0.000 2.102 158 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 158 Y C 2.745 178.712 175.900 0.111 0.000 1.178 158 Y CA 2.230 60.368 58.100 0.065 0.000 1.146 158 Y CB -0.894 37.580 38.460 0.022 0.000 0.968 158 Y HN 0.337 nan 8.280 nan 0.000 0.504 159 T N -1.463 113.218 114.554 0.212 0.000 2.607 159 T HA -0.271 4.079 4.350 0.000 0.000 0.267 159 T C 2.006 176.760 174.700 0.090 0.000 1.049 159 T CA 2.077 64.251 62.100 0.122 0.000 1.162 159 T CB -0.960 67.948 68.868 0.067 0.000 0.863 159 T HN 0.357 nan 8.240 nan 0.000 0.424 160 T N 1.239 115.827 114.554 0.057 0.000 2.665 160 T HA -0.138 4.212 4.350 0.000 0.000 0.268 160 T C 1.533 176.246 174.700 0.022 0.000 1.035 160 T CA 1.556 63.665 62.100 0.014 0.000 1.151 160 T CB -0.615 68.244 68.868 -0.015 0.000 0.862 160 T HN 0.403 nan 8.240 nan 0.000 0.438 161 F N 0.973 120.901 119.950 -0.038 0.000 2.202 161 F HA -0.118 4.409 4.527 0.000 0.000 0.301 161 F C 2.662 178.455 175.800 -0.013 0.000 1.082 161 F CA 1.715 59.702 58.000 -0.021 0.000 1.313 161 F CB -0.485 38.509 39.000 -0.010 0.000 1.024 161 F HN 0.136 nan 8.300 nan 0.000 0.495 162 S N 0.049 115.842 115.700 0.154 0.000 2.345 162 S HA -0.140 4.330 4.470 0.000 0.000 0.219 162 S C 2.192 176.717 174.600 -0.125 0.000 1.031 162 S CA 0.974 59.191 58.200 0.027 0.000 0.984 162 S CB -0.288 62.958 63.200 0.077 0.000 0.874 162 S HN 0.246 nan 8.310 nan 0.000 0.451 163 K N 1.558 121.910 120.400 -0.080 0.000 1.980 163 K HA -0.075 4.245 4.320 0.000 0.000 0.223 163 K C 2.329 178.835 176.600 -0.155 0.000 1.052 163 K CA 1.384 57.612 56.287 -0.099 0.000 0.974 163 K CB -0.972 31.490 32.500 -0.063 0.000 0.734 163 K HN 0.341 nan 8.250 nan 0.000 0.447 164 R N 1.193 121.591 120.500 -0.170 0.000 2.159 164 R HA -0.218 4.122 4.340 0.000 0.000 0.249 164 R C 2.350 178.486 176.300 -0.273 0.000 1.136 164 R CA 1.663 57.643 56.100 -0.199 0.000 0.951 164 R CB -0.760 29.419 30.300 -0.202 0.000 0.876 164 R HN 0.403 nan 8.270 nan 0.000 0.440 165 K N 0.159 120.291 120.400 -0.446 0.000 2.052 165 K HA -0.204 4.116 4.320 0.000 0.000 0.215 165 K C 2.069 178.497 176.600 -0.286 0.000 1.053 165 K CA 2.363 58.365 56.287 -0.474 0.000 0.934 165 K CB -0.196 31.912 32.500 -0.654 0.000 0.717 165 K HN 0.150 nan 8.250 nan 0.000 0.450 166 T N -0.012 114.394 114.554 -0.246 0.000 2.622 166 T HA -0.140 4.210 4.350 0.000 0.000 0.266 166 T C 1.696 176.305 174.700 -0.151 0.000 1.047 166 T CA 1.591 63.581 62.100 -0.183 0.000 1.159 166 T CB -0.847 67.932 68.868 -0.148 0.000 0.863 166 T HN 0.597 nan 8.240 nan 0.000 0.422 167 G N 1.472 110.191 108.800 -0.136 0.000 2.628 167 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 167 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 167 G C 1.520 176.357 174.900 -0.105 0.000 1.240 167 G CA 1.031 46.067 45.100 -0.107 0.000 0.792 167 G HN 0.551 nan 8.290 nan 0.000 0.593 168 I N 0.048 120.552 120.570 -0.109 0.000 2.399 168 I HA -0.200 3.970 4.170 0.000 0.000 0.254 168 I C 2.634 178.692 176.117 -0.099 0.000 1.146 168 I CA 1.177 62.425 61.300 -0.086 0.000 1.412 168 I CB 0.014 37.969 38.000 -0.075 0.000 1.076 168 I HN 0.140 nan 8.210 nan 0.000 0.432 169 M N 0.282 119.804 119.600 -0.130 0.000 2.099 169 M HA -0.222 4.258 4.480 0.000 0.000 0.262 169 M C 2.289 178.443 176.300 -0.242 0.000 1.067 169 M CA 1.705 56.898 55.300 -0.178 0.000 1.124 169 M CB -1.037 31.466 32.600 -0.162 0.000 1.353 169 M HN 0.215 nan 8.290 nan 0.000 0.410 170 K N 0.196 120.502 120.400 -0.157 0.000 2.026 170 K HA -0.165 4.155 4.320 0.000 0.000 0.208 170 K C 2.025 178.581 176.600 -0.073 0.000 1.048 170 K CA 1.151 57.384 56.287 -0.089 0.000 0.929 170 K CB 0.142 32.608 32.500 -0.056 0.000 0.713 170 K HN 0.034 nan 8.250 nan 0.000 0.439 171 K N 0.469 120.820 120.400 -0.083 0.000 2.044 171 K HA -0.172 4.148 4.320 0.000 0.000 0.210 171 K C 2.161 178.715 176.600 -0.078 0.000 1.049 171 K CA 1.534 57.782 56.287 -0.066 0.000 0.927 171 K CB -0.606 31.863 32.500 -0.052 0.000 0.713 171 K HN 0.284 nan 8.250 nan 0.000 0.443 172 A N 0.720 123.475 122.820 -0.109 0.000 1.892 172 A HA -0.234 4.086 4.320 0.000 0.000 0.218 172 A C 2.206 179.704 177.584 -0.144 0.000 1.188 172 A CA 1.852 53.837 52.037 -0.087 0.000 0.631 172 A CB -0.867 18.062 19.000 -0.118 0.000 0.822 172 A HN 0.451 nan 8.150 nan 0.000 0.447 173 Y N 0.732 120.702 120.300 -0.550 0.000 2.314 173 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 173 Y C 2.115 177.954 175.900 -0.102 0.000 1.129 173 Y CA 1.824 59.672 58.100 -0.418 0.000 1.201 173 Y CB -0.201 37.958 38.460 -0.502 0.000 0.999 173 Y HN 0.497 nan 8.280 nan 0.000 0.541 174 E N 0.147 120.176 120.200 -0.285 0.000 2.051 174 E HA -0.162 4.188 4.350 0.000 0.000 0.189 174 E C 2.245 178.727 176.600 -0.198 0.000 0.979 174 E CA 0.880 57.093 56.400 -0.311 0.000 0.803 174 E CB -0.397 29.216 29.700 -0.145 0.000 0.761 174 E HN 0.379 nan 8.360 nan 0.000 0.451 175 L N 1.861 123.022 121.223 -0.104 0.000 2.081 175 L HA -0.222 4.118 4.340 0.000 0.000 0.212 175 L C 2.362 179.210 176.870 -0.035 0.000 1.080 175 L CA 2.287 57.098 54.840 -0.049 0.000 0.754 175 L CB -0.683 41.371 42.059 -0.009 0.000 0.893 175 L HN 0.178 nan 8.230 nan 0.000 0.433 176 S N -1.082 114.609 115.700 -0.016 0.000 2.345 176 S HA -0.181 4.289 4.470 0.000 0.000 0.219 176 S C 1.987 176.559 174.600 -0.048 0.000 1.031 176 S CA 1.522 59.740 58.200 0.031 0.000 0.984 176 S CB -1.221 62.098 63.200 0.199 0.000 0.874 176 S HN 0.653 nan 8.310 nan 0.000 0.451 177 T N 1.562 116.008 114.554 -0.179 0.000 2.746 177 T HA 0.055 4.405 4.350 0.000 0.000 0.267 177 T C 1.896 176.521 174.700 -0.126 0.000 1.039 177 T CA 1.174 63.157 62.100 -0.195 0.000 1.142 177 T CB -0.924 67.694 68.868 -0.417 0.000 0.866 177 T HN 0.322 nan 8.240 nan 0.000 0.444 178 L N 1.620 122.766 121.223 -0.129 0.000 1.976 178 L HA -0.041 4.299 4.340 0.000 0.000 0.209 178 L C 3.137 179.978 176.870 -0.049 0.000 1.071 178 L CA 1.953 56.745 54.840 -0.080 0.000 0.746 178 L CB -1.109 40.906 42.059 -0.073 0.000 0.890 178 L HN 0.530 nan 8.230 nan 0.000 0.432 179 T N -3.345 111.186 114.554 -0.039 0.000 3.107 179 T HA 0.198 4.548 4.350 0.000 0.000 0.249 179 T C 1.334 176.026 174.700 -0.013 0.000 1.096 179 T CA 0.301 62.389 62.100 -0.021 0.000 1.012 179 T CB 0.145 69.005 68.868 -0.014 0.000 0.977 179 T HN 0.488 nan 8.240 nan 0.000 0.527 180 G N 2.446 111.237 108.800 -0.015 0.000 2.321 180 G HA2 -0.270 3.690 3.960 0.000 0.000 0.287 180 G HA3 -0.270 3.690 3.960 0.000 0.000 0.287 180 G C 0.245 175.148 174.900 0.004 0.000 1.018 180 G CA 0.690 45.788 45.100 -0.004 0.000 0.855 180 G HN 1.095 nan 8.290 nan 0.000 0.507 181 T N -3.605 110.954 114.554 0.009 0.000 2.862 181 T HA 0.665 5.015 4.350 0.000 0.000 0.276 181 T C 0.013 174.726 174.700 0.021 0.000 0.974 181 T CA -0.585 61.524 62.100 0.014 0.000 0.966 181 T CB 1.938 70.815 68.868 0.016 0.000 1.072 181 T HN 0.125 nan 8.240 nan 0.000 0.538 182 Q N 0.215 120.024 119.800 0.016 0.000 2.256 182 Q HA 0.619 4.959 4.340 0.000 0.000 0.254 182 Q C -1.248 174.766 176.000 0.023 0.000 0.916 182 Q CA -0.420 55.388 55.803 0.009 0.000 0.932 182 Q CB 1.204 29.941 28.738 -0.002 0.000 1.207 182 Q HN 0.655 nan 8.270 nan 0.000 0.426 183 V N 3.998 123.926 119.914 0.023 0.000 2.760 183 V HA 0.555 4.675 4.120 0.000 0.000 0.309 183 V C -1.438 174.663 176.094 0.012 0.000 1.077 183 V CA -0.945 61.396 62.300 0.068 0.000 0.910 183 V CB 2.065 34.008 31.823 0.200 0.000 1.008 183 V HN 0.625 nan 8.190 nan 0.000 0.424 184 L N 5.597 126.848 121.223 0.048 0.000 2.404 184 L HA 0.792 5.132 4.340 0.000 0.000 0.272 184 L C -1.465 175.467 176.870 0.102 0.000 0.980 184 L CA -0.268 54.588 54.840 0.026 0.000 0.836 184 L CB 1.470 43.531 42.059 0.003 0.000 1.238 184 L HN 0.637 nan 8.230 nan 0.000 0.408 185 L N 5.689 127.015 121.223 0.171 0.000 2.346 185 L HA 0.775 5.115 4.340 0.000 0.000 0.274 185 L C -1.766 175.204 176.870 0.166 0.000 1.007 185 L CA -0.441 54.512 54.840 0.189 0.000 0.818 185 L CB 1.815 44.033 42.059 0.264 0.000 1.284 185 L HN 0.729 nan 8.230 nan 0.000 0.424 186 L N 5.259 126.566 121.223 0.139 0.000 2.505 186 L HA 0.767 5.107 4.340 0.000 0.000 0.266 186 L C -1.820 175.144 176.870 0.157 0.000 0.954 186 L CA -0.445 54.479 54.840 0.139 0.000 0.852 186 L CB 2.111 44.227 42.059 0.096 0.000 1.282 186 L HN 0.470 nan 8.230 nan 0.000 0.403 187 V N 3.391 123.432 119.914 0.213 0.000 2.709 187 V HA 0.834 4.954 4.120 0.000 0.000 0.308 187 V C -0.366 175.919 176.094 0.319 0.000 1.062 187 V CA -0.435 62.036 62.300 0.284 0.000 0.901 187 V CB 1.876 33.896 31.823 0.329 0.000 1.003 187 V HN 0.835 nan 8.190 nan 0.000 0.425 188 A N 2.768 125.762 122.820 0.289 0.000 2.335 188 A HA 0.802 5.122 4.320 0.000 0.000 0.304 188 A C 0.080 177.735 177.584 0.118 0.000 1.118 188 A CA -0.396 51.737 52.037 0.161 0.000 0.757 188 A CB 1.371 20.413 19.000 0.070 0.000 1.188 188 A HN 1.111 nan 8.150 nan 0.000 0.460 189 S N 1.406 117.118 115.700 0.019 0.000 2.592 189 S HA 0.195 4.665 4.470 0.000 0.000 0.271 189 S C 0.883 175.390 174.600 -0.156 0.000 1.326 189 S CA 0.315 58.324 58.200 -0.318 0.000 1.024 189 S CB 1.156 64.310 63.200 -0.077 0.000 0.921 189 S HN 0.822 nan 8.310 nan 0.000 0.527 190 E N 1.918 121.998 120.200 -0.200 0.000 2.097 190 E HA -0.188 4.162 4.350 0.000 0.000 0.196 190 E C 1.503 178.161 176.600 0.096 0.000 1.000 190 E CA 1.960 58.347 56.400 -0.020 0.000 0.804 190 E CB -0.599 29.078 29.700 -0.038 0.000 0.740 190 E HN 0.866 nan 8.360 nan 0.000 0.454 191 T N -1.252 113.410 114.554 0.180 0.000 2.452 191 T HA -0.156 4.194 4.350 0.000 0.000 0.251 191 T C 1.460 176.211 174.700 0.085 0.000 1.232 191 T CA 1.742 63.930 62.100 0.147 0.000 1.226 191 T CB -0.452 68.532 68.868 0.193 0.000 0.864 191 T HN 0.483 nan 8.240 nan 0.000 0.399 192 G N -0.855 107.996 108.800 0.085 0.000 4.589 192 G HA2 0.076 4.036 3.960 0.000 0.000 0.218 192 G HA3 0.076 4.036 3.960 0.000 0.000 0.218 192 G C -0.375 174.438 174.900 -0.145 0.000 0.678 192 G CA -0.512 44.563 45.100 -0.042 0.000 0.859 192 G HN 0.510 nan 8.290 nan 0.000 0.650 193 H N 0.227 119.211 119.070 -0.143 0.000 2.582 193 H HA 0.545 5.101 4.556 0.000 0.000 0.345 193 H C -0.179 174.848 175.328 -0.501 0.000 1.104 193 H CA 0.078 55.927 56.048 -0.332 0.000 1.390 193 H CB 1.986 31.506 29.762 -0.403 0.000 1.461 193 H HN -0.007 nan 8.280 nan 0.000 0.551 194 V N 5.191 124.871 119.914 -0.390 0.000 2.304 194 V HA 0.129 4.250 4.120 0.000 0.000 0.278 194 V C -0.862 175.060 176.094 -0.288 0.000 1.018 194 V CA -0.738 61.400 62.300 -0.270 0.000 0.814 194 V CB -0.515 31.242 31.823 -0.110 0.000 1.021 194 V HN 0.626 nan 8.190 nan 0.000 0.440 195 Y N 2.298 122.703 120.300 0.176 0.000 2.304 195 Y HA 0.589 5.139 4.550 0.000 0.000 0.328 195 Y C 0.795 176.775 175.900 0.134 0.000 1.123 195 Y CA -0.413 57.778 58.100 0.153 0.000 1.218 195 Y CB 1.608 40.165 38.460 0.161 0.000 1.207 195 Y HN 0.517 nan 8.280 nan 0.000 0.495 196 T N 4.838 119.546 114.554 0.257 0.000 3.109 196 T HA 0.470 4.820 4.350 0.000 0.000 0.311 196 T C -1.909 172.928 174.700 0.228 0.000 1.011 196 T CA -0.576 61.642 62.100 0.198 0.000 1.026 196 T CB 0.111 69.046 68.868 0.112 0.000 1.047 196 T HN 0.380 nan 8.240 nan 0.000 0.448 197 F N 4.822 124.821 119.950 0.081 0.000 2.444 197 F HA 0.825 5.352 4.527 0.000 0.000 0.342 197 F C -0.595 175.241 175.800 0.061 0.000 1.121 197 F CA -0.474 57.567 58.000 0.068 0.000 0.997 197 F CB 1.271 40.313 39.000 0.069 0.000 1.130 197 F HN 0.821 nan 8.300 nan 0.000 0.454 198 A N 3.507 125.871 122.820 -0.761 0.000 2.517 198 A HA 0.588 4.908 4.320 0.000 0.000 0.297 198 A C -0.516 176.710 177.584 -0.597 0.000 1.050 198 A CA -0.386 51.313 52.037 -0.563 0.000 0.694 198 A CB 0.768 19.634 19.000 -0.224 0.000 1.277 198 A HN 0.865 nan 8.150 nan 0.000 0.400 199 T N -0.092 114.198 114.554 -0.440 0.000 2.868 199 T HA 0.348 4.698 4.350 0.000 0.000 0.292 199 T C 1.369 175.986 174.700 -0.139 0.000 1.028 199 T CA -0.087 61.862 62.100 -0.252 0.000 1.059 199 T CB 0.808 69.598 68.868 -0.130 0.000 0.991 199 T HN 0.754 nan 8.240 nan 0.000 0.531 200 R N 1.028 121.480 120.500 -0.079 0.000 2.249 200 R HA -0.242 4.098 4.340 0.000 0.000 0.229 200 R C 2.440 178.713 176.300 -0.045 0.000 1.104 200 R CA 2.580 58.652 56.100 -0.048 0.000 0.876 200 R CB -0.572 29.716 30.300 -0.021 0.000 0.871 200 R HN 0.768 nan 8.270 nan 0.000 0.426 201 K N 0.028 120.407 120.400 -0.034 0.000 2.189 201 K HA -0.181 4.139 4.320 0.000 0.000 0.207 201 K C 1.767 178.347 176.600 -0.034 0.000 1.046 201 K CA 1.402 57.672 56.287 -0.027 0.000 0.928 201 K CB -0.182 32.306 32.500 -0.019 0.000 0.720 201 K HN 0.323 nan 8.250 nan 0.000 0.458 202 L N 0.522 121.715 121.223 -0.051 0.000 2.685 202 L HA 0.025 4.365 4.340 0.000 0.000 0.233 202 L C 1.833 178.665 176.870 -0.063 0.000 1.173 202 L CA -0.280 54.529 54.840 -0.052 0.000 0.961 202 L CB 0.197 42.222 42.059 -0.057 0.000 1.217 202 L HN 0.082 nan 8.230 nan 0.000 0.478 203 Q N 1.431 121.193 119.800 -0.063 0.000 2.050 203 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 203 Q C -0.577 175.401 176.000 -0.037 0.000 0.980 203 Q CA 1.937 57.705 55.803 -0.060 0.000 0.840 203 Q CB -0.986 27.722 28.738 -0.050 0.000 0.898 203 Q HN 0.235 nan 8.270 nan 0.000 0.424 204 P HA -0.213 nan 4.420 nan 0.000 0.218 204 P C 1.044 178.335 177.300 -0.015 0.000 1.146 204 P CA 1.263 64.352 63.100 -0.018 0.000 0.820 204 P CB -0.173 31.518 31.700 -0.015 0.000 0.778 205 M N -0.645 118.944 119.600 -0.018 0.000 2.260 205 M HA -0.117 4.363 4.480 0.000 0.000 0.261 205 M C 2.165 178.460 176.300 -0.008 0.000 1.066 205 M CA 1.551 56.843 55.300 -0.012 0.000 1.082 205 M CB -0.872 31.720 32.600 -0.014 0.000 1.388 205 M HN 0.173 nan 8.290 nan 0.000 0.419 206 I N -6.109 114.454 120.570 -0.012 0.000 4.526 206 I HA 0.128 4.298 4.170 0.000 0.000 0.330 206 I C 1.452 177.566 176.117 -0.006 0.000 1.323 206 I CA 0.060 61.357 61.300 -0.005 0.000 1.218 206 I CB 0.103 38.103 38.000 -0.001 0.000 1.233 206 I HN -0.176 nan 8.210 nan 0.000 0.430 207 T N 1.283 115.831 114.554 -0.010 0.000 2.925 207 T HA 0.091 4.441 4.350 0.000 0.000 0.245 207 T C 1.072 175.768 174.700 -0.007 0.000 1.025 207 T CA 1.013 63.108 62.100 -0.008 0.000 1.149 207 T CB -0.134 68.727 68.868 -0.011 0.000 0.866 207 T HN 0.586 nan 8.240 nan 0.000 0.437 208 S N 2.469 118.164 115.700 -0.008 0.000 2.558 208 S HA 0.064 4.534 4.470 0.000 0.000 0.288 208 S C 1.092 175.689 174.600 -0.005 0.000 1.318 208 S CA -0.482 57.715 58.200 -0.006 0.000 1.056 208 S CB 0.738 63.934 63.200 -0.006 0.000 0.853 208 S HN 0.127 nan 8.310 nan 0.000 0.505 209 E N 2.664 122.861 120.200 -0.005 0.000 2.114 209 E HA -0.138 4.212 4.350 0.000 0.000 0.199 209 E C 2.061 178.658 176.600 -0.005 0.000 1.008 209 E CA 1.922 58.319 56.400 -0.005 0.000 0.810 209 E CB -1.191 28.506 29.700 -0.005 0.000 0.739 209 E HN 0.879 nan 8.360 nan 0.000 0.456 210 T N 0.123 114.675 114.554 -0.004 0.000 2.580 210 T HA -0.187 4.163 4.350 0.000 0.000 0.265 210 T C 1.812 176.510 174.700 -0.003 0.000 1.063 210 T CA 1.914 64.012 62.100 -0.003 0.000 1.170 210 T CB -0.800 68.066 68.868 -0.003 0.000 0.863 210 T HN 0.428 nan 8.240 nan 0.000 0.418 211 G N 1.681 110.479 108.800 -0.003 0.000 2.459 211 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 211 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 211 G C 1.568 176.466 174.900 -0.002 0.000 1.183 211 G CA 1.180 46.278 45.100 -0.002 0.000 0.776 211 G HN 0.470 nan 8.290 nan 0.000 0.552 212 K N 0.739 121.137 120.400 -0.004 0.000 2.000 212 K HA -0.143 4.177 4.320 0.000 0.000 0.218 212 K C 2.965 179.562 176.600 -0.005 0.000 1.053 212 K CA 1.449 57.733 56.287 -0.005 0.000 0.946 212 K CB -0.527 31.969 32.500 -0.007 0.000 0.723 212 K HN 0.256 nan 8.250 nan 0.000 0.446 213 A N 1.692 124.508 122.820 -0.005 0.000 1.896 213 A HA -0.253 4.067 4.320 0.000 0.000 0.220 213 A C 2.219 179.801 177.584 -0.004 0.000 1.206 213 A CA 1.813 53.847 52.037 -0.005 0.000 0.647 213 A CB -0.978 18.019 19.000 -0.005 0.000 0.828 213 A HN 0.344 nan 8.150 nan 0.000 0.455 214 L N -0.527 120.695 121.223 -0.002 0.000 1.990 214 L HA -0.240 4.100 4.340 0.000 0.000 0.213 214 L C 2.552 179.423 176.870 0.002 0.000 1.072 214 L CA 1.937 56.778 54.840 0.000 0.000 0.755 214 L CB -0.359 41.701 42.059 0.002 0.000 0.889 214 L HN 0.506 nan 8.230 nan 0.000 0.432 215 I N -0.781 119.790 120.570 0.002 0.000 2.118 215 I HA -0.384 3.786 4.170 0.000 0.000 0.241 215 I C 2.586 178.703 176.117 -0.000 0.000 1.070 215 I CA 1.404 62.706 61.300 0.004 0.000 1.327 215 I CB -0.367 37.635 38.000 0.004 0.000 1.034 215 I HN 0.343 nan 8.210 nan 0.000 0.405 216 Q N 0.529 120.326 119.800 -0.005 0.000 2.030 216 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 216 Q C 2.252 178.248 176.000 -0.006 0.000 0.986 216 Q CA 2.379 58.176 55.803 -0.009 0.000 0.843 216 Q CB -0.778 27.952 28.738 -0.013 0.000 0.904 216 Q HN 0.404 nan 8.270 nan 0.000 0.420 217 T N -0.508 114.043 114.554 -0.005 0.000 2.848 217 T HA -0.209 4.141 4.350 0.000 0.000 0.269 217 T C 1.754 176.453 174.700 -0.001 0.000 1.081 217 T CA 1.263 63.361 62.100 -0.003 0.000 1.125 217 T CB -0.423 68.444 68.868 -0.002 0.000 0.848 217 T HN 0.357 nan 8.240 nan 0.000 0.503 218 C N 0.222 119.523 119.300 0.001 0.000 2.568 218 C HA 0.285 4.745 4.460 0.000 0.000 0.284 218 C C 2.605 177.598 174.990 0.005 0.000 1.338 218 C CA -0.177 58.844 59.018 0.005 0.000 1.724 218 C CB -0.977 26.768 27.740 0.009 0.000 2.131 218 C HN 0.512 nan 8.230 nan 0.000 0.513 219 L N 1.523 122.748 121.223 0.004 0.000 2.201 219 L HA -0.094 4.246 4.340 0.000 0.000 0.212 219 L C 1.830 178.698 176.870 -0.003 0.000 1.105 219 L CA 1.172 56.014 54.840 0.003 0.000 0.775 219 L CB -0.822 41.237 42.059 -0.001 0.000 0.913 219 L HN 0.495 nan 8.230 nan 0.000 0.440 220 N N -0.231 118.466 118.700 -0.006 0.000 2.463 220 N HA -0.052 4.688 4.740 0.000 0.000 0.181 220 N C 0.998 176.505 175.510 -0.006 0.000 1.078 220 N CA 0.180 53.226 53.050 -0.008 0.000 0.902 220 N CB 0.124 38.605 38.487 -0.010 0.000 0.970 220 N HN 0.125 nan 8.380 nan 0.000 0.451 221 S N 1.883 117.580 115.700 -0.004 0.000 2.554 221 S HA 0.043 4.513 4.470 0.000 0.000 0.290 221 S C -2.325 172.272 174.600 -0.005 0.000 1.309 221 S CA -0.895 57.303 58.200 -0.003 0.000 1.047 221 S CB 0.327 63.526 63.200 -0.001 0.000 0.828 221 S HN -0.010 nan 8.310 nan 0.000 0.509 222 P HA 0.188 nan 4.420 nan 0.000 0.268 222 P C -0.480 176.815 177.300 -0.009 0.000 1.204 222 P CA -0.116 62.979 63.100 -0.008 0.000 0.768 222 P CB 0.318 32.014 31.700 -0.008 0.000 0.842 223 D N 0.000 120.393 120.400 -0.012 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 223 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683