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_D DATA FIRST_RESID 138 DATA SEQUENCE KKTRGRVKIK MEFIDNKLRR YTTFSKRKTG IMKKAYELST LTGTQVLLLV DATA SEQUENCE ASETGHVYTF ATRKLQPMIT SETGKALIQT CLNSPD 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 138 K HA 0.000 nan 4.320 nan 0.000 0.191 138 K C 0.000 176.599 176.600 -0.002 0.000 0.988 138 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 138 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 139 K N 0.974 121.372 120.400 -0.002 0.000 2.147 139 K HA 0.229 4.549 4.320 -0.000 0.000 0.205 139 K C 1.159 177.757 176.600 -0.002 0.000 1.049 139 K CA 2.209 58.495 56.287 -0.002 0.000 0.936 139 K CB -0.309 32.190 32.500 -0.002 0.000 0.722 139 K HN 0.896 nan 8.250 nan 0.000 0.446 140 T N -1.424 113.129 114.554 -0.003 0.000 2.900 140 T HA 0.358 4.708 4.350 -0.000 0.000 0.303 140 T C 0.245 174.943 174.700 -0.003 0.000 1.142 140 T CA -0.790 61.309 62.100 -0.003 0.000 1.007 140 T CB 1.977 70.843 68.868 -0.003 0.000 1.156 140 T HN 0.196 nan 8.240 nan 0.000 0.490 141 R N 0.709 121.207 120.500 -0.003 0.000 2.341 141 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 141 R C 1.155 177.452 176.300 -0.004 0.000 1.082 141 R CA 1.192 57.290 56.100 -0.003 0.000 1.017 141 R CB -0.833 29.466 30.300 -0.003 0.000 0.860 141 R HN 1.047 nan 8.270 nan 0.000 0.473 142 G N 0.820 109.617 108.800 -0.005 0.000 2.796 142 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.226 142 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.226 142 G C -0.744 174.152 174.900 -0.008 0.000 1.381 142 G CA -0.031 45.065 45.100 -0.006 0.000 0.867 142 G HN 0.501 nan 8.290 nan 0.000 0.552 143 R N -0.826 119.669 120.500 -0.009 0.000 2.623 143 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 143 R C 0.693 176.987 176.300 -0.010 0.000 1.043 143 R CA 0.300 56.394 56.100 -0.011 0.000 1.083 143 R CB 0.388 30.680 30.300 -0.014 0.000 0.974 143 R HN 1.661 nan 8.270 nan 0.000 0.436 144 V N 1.190 121.098 119.914 -0.010 0.000 2.823 144 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 144 V C -0.554 175.535 176.094 -0.010 0.000 1.072 144 V CA -1.106 61.189 62.300 -0.009 0.000 0.937 144 V CB 1.750 33.569 31.823 -0.007 0.000 1.013 144 V HN 0.855 nan 8.190 nan 0.000 0.430 145 K N 3.844 124.239 120.400 -0.008 0.000 2.258 145 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 145 K C -0.441 176.155 176.600 -0.007 0.000 1.007 145 K CA -0.199 56.083 56.287 -0.008 0.000 0.941 145 K CB 0.771 33.268 32.500 -0.005 0.000 0.966 145 K HN 0.934 nan 8.250 nan 0.000 0.480 146 I N -0.806 119.759 120.570 -0.008 0.000 2.802 146 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 146 I C -1.190 174.925 176.117 -0.003 0.000 1.176 146 I CA -1.217 60.079 61.300 -0.006 0.000 1.025 146 I CB 2.065 40.057 38.000 -0.013 0.000 1.243 146 I HN 0.448 nan 8.210 nan 0.000 0.424 147 K N 4.372 124.774 120.400 0.003 0.000 2.401 147 K HA 0.259 4.579 4.320 -0.000 0.000 0.278 147 K C -0.161 176.446 176.600 0.011 0.000 1.018 147 K CA -0.417 55.876 56.287 0.010 0.000 0.981 147 K CB 0.577 33.088 32.500 0.018 0.000 0.933 147 K HN 0.534 nan 8.250 nan 0.000 0.477 148 M N 5.014 124.622 119.600 0.013 0.000 3.254 148 M HA 0.009 4.489 4.480 -0.000 0.000 0.257 148 M C -0.515 175.804 176.300 0.033 0.000 1.490 148 M CA 0.827 56.136 55.300 0.015 0.000 1.620 148 M CB -1.594 31.013 32.600 0.012 0.000 1.157 148 M HN 0.612 nan 8.290 nan 0.000 0.541 149 E N 1.059 121.285 120.200 0.043 0.000 2.375 149 E HA 0.263 4.613 4.350 -0.000 0.000 0.280 149 E C -0.968 175.703 176.600 0.118 0.000 0.972 149 E CA -0.962 55.490 56.400 0.086 0.000 0.782 149 E CB 1.057 30.807 29.700 0.083 0.000 1.229 149 E HN 0.168 nan 8.360 nan 0.000 0.439 150 F N 2.236 122.198 119.950 0.020 0.000 2.537 150 F HA -0.004 4.523 4.527 -0.000 0.000 0.402 150 F C -0.429 175.386 175.800 0.025 0.000 1.005 150 F CA 0.200 58.215 58.000 0.026 0.000 1.203 150 F CB 0.286 39.301 39.000 0.025 0.000 0.955 150 F HN 0.414 nan 8.300 nan 0.000 0.547 151 I N 7.310 127.558 120.570 -0.537 0.000 2.379 151 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 151 I C 0.732 176.653 176.117 -0.328 0.000 1.063 151 I CA 0.270 61.385 61.300 -0.309 0.000 1.351 151 I CB 0.871 38.710 38.000 -0.269 0.000 1.410 151 I HN 0.597 nan 8.210 nan 0.000 0.505 152 D N 3.441 123.918 120.400 0.129 0.000 2.097 152 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 152 D C 0.980 177.365 176.300 0.141 0.000 0.984 152 D CA 1.059 55.247 54.000 0.314 0.000 0.826 152 D CB -0.193 40.742 40.800 0.226 0.000 0.973 152 D HN 0.599 nan 8.370 nan 0.000 0.460 153 N N 1.256 119.988 118.700 0.053 0.000 2.394 153 N HA -0.136 4.604 4.740 -0.000 0.000 0.277 153 N C 1.138 176.654 175.510 0.010 0.000 1.346 153 N CA -0.121 52.946 53.050 0.028 0.000 0.910 153 N CB 0.366 38.859 38.487 0.011 0.000 1.201 153 N HN 0.043 nan 8.380 nan 0.000 0.488 154 K N 3.380 123.800 120.400 0.034 0.000 2.173 154 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 154 K C 1.661 178.274 176.600 0.022 0.000 1.046 154 K CA 1.183 57.488 56.287 0.030 0.000 0.929 154 K CB 0.020 32.537 32.500 0.028 0.000 0.720 154 K HN 0.598 nan 8.250 nan 0.000 0.453 155 L N 1.112 122.341 121.223 0.010 0.000 2.049 155 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 155 L C 2.185 179.085 176.870 0.049 0.000 1.074 155 L CA 1.344 56.194 54.840 0.017 0.000 0.749 155 L CB -0.375 41.681 42.059 -0.004 0.000 0.907 155 L HN 0.058 nan 8.230 nan 0.000 0.439 156 R N -0.644 119.867 120.500 0.018 0.000 2.103 156 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 156 R C 2.441 178.742 176.300 0.001 0.000 1.142 156 R CA 1.737 57.842 56.100 0.007 0.000 0.960 156 R CB -0.545 29.746 30.300 -0.014 0.000 0.858 156 R HN 0.379 nan 8.270 nan 0.000 0.439 157 R N 0.169 120.652 120.500 -0.029 0.000 2.088 157 R HA -0.234 4.106 4.340 -0.000 0.000 0.232 157 R C 2.208 178.526 176.300 0.029 0.000 1.136 157 R CA 2.017 58.074 56.100 -0.072 0.000 0.926 157 R CB -0.642 29.560 30.300 -0.164 0.000 0.837 157 R HN 0.217 nan 8.270 nan 0.000 0.429 158 Y N 1.738 121.996 120.300 -0.070 0.000 2.030 158 Y HA -0.379 4.171 4.550 0.000 0.000 0.272 158 Y C 2.693 178.599 175.900 0.011 0.000 1.185 158 Y CA 3.075 61.139 58.100 -0.060 0.000 1.120 158 Y CB -0.816 37.600 38.460 -0.074 0.000 0.955 158 Y HN 0.426 nan 8.280 nan 0.000 0.495 159 T N -3.147 111.527 114.554 0.200 0.000 2.597 159 T HA -0.310 4.040 4.350 -0.000 0.000 0.267 159 T C 1.857 176.563 174.700 0.010 0.000 1.053 159 T CA 2.470 64.629 62.100 0.098 0.000 1.165 159 T CB -1.432 67.486 68.868 0.084 0.000 0.863 159 T HN 0.437 nan 8.240 nan 0.000 0.427 160 T N 1.370 115.929 114.554 0.007 0.000 2.635 160 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 160 T C 1.337 176.020 174.700 -0.029 0.000 1.040 160 T CA 1.680 63.767 62.100 -0.023 0.000 1.156 160 T CB -0.810 68.038 68.868 -0.033 0.000 0.863 160 T HN 0.483 nan 8.240 nan 0.000 0.430 161 F N 1.711 121.549 119.950 -0.188 0.000 2.063 161 F HA -0.230 4.297 4.527 0.000 0.000 0.298 161 F C 2.628 178.254 175.800 -0.290 0.000 1.109 161 F CA 1.790 59.651 58.000 -0.232 0.000 1.212 161 F CB -0.446 38.393 39.000 -0.268 0.000 0.973 161 F HN 0.057 nan 8.300 nan 0.000 0.480 162 S N -0.019 115.711 115.700 0.050 0.000 2.370 162 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 162 S C 1.892 176.397 174.600 -0.158 0.000 1.033 162 S CA 1.652 59.793 58.200 -0.098 0.000 1.011 162 S CB -0.287 62.807 63.200 -0.178 0.000 0.852 162 S HN 0.390 nan 8.310 nan 0.000 0.457 163 K N 0.365 120.691 120.400 -0.123 0.000 2.076 163 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 163 K C 2.465 178.967 176.600 -0.163 0.000 1.051 163 K CA 0.513 56.730 56.287 -0.116 0.000 0.949 163 K CB -0.020 32.435 32.500 -0.074 0.000 0.726 163 K HN 0.071 nan 8.250 nan 0.000 0.443 164 R N 1.167 121.549 120.500 -0.197 0.000 2.091 164 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 164 R C 2.197 178.301 176.300 -0.327 0.000 1.136 164 R CA 1.325 57.285 56.100 -0.234 0.000 0.959 164 R CB -0.315 29.843 30.300 -0.237 0.000 0.856 164 R HN 0.200 nan 8.270 nan 0.000 0.437 165 K N 0.166 120.261 120.400 -0.508 0.000 2.032 165 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 165 K C 1.989 178.392 176.600 -0.329 0.000 1.048 165 K CA 1.889 57.834 56.287 -0.569 0.000 0.927 165 K CB -0.103 31.884 32.500 -0.854 0.000 0.712 165 K HN 0.013 nan 8.250 nan 0.000 0.441 166 T N 0.072 114.470 114.554 -0.259 0.000 2.635 166 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 166 T C 1.673 176.286 174.700 -0.145 0.000 1.040 166 T CA 1.667 63.667 62.100 -0.167 0.000 1.156 166 T CB -0.687 68.107 68.868 -0.125 0.000 0.863 166 T HN 0.588 nan 8.240 nan 0.000 0.430 167 G N 0.975 109.689 108.800 -0.144 0.000 2.453 167 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 167 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 167 G C 1.567 176.394 174.900 -0.121 0.000 1.201 167 G CA 0.725 45.754 45.100 -0.118 0.000 0.784 167 G HN 0.531 nan 8.290 nan 0.000 0.545 168 I N 0.214 120.700 120.570 -0.139 0.000 2.194 168 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 168 I C 2.741 178.779 176.117 -0.131 0.000 1.093 168 I CA 1.226 62.451 61.300 -0.125 0.000 1.355 168 I CB 0.000 37.920 38.000 -0.133 0.000 1.046 168 I HN 0.111 nan 8.210 nan 0.000 0.413 169 M N 0.277 119.791 119.600 -0.142 0.000 2.108 169 M HA -0.283 4.197 4.480 -0.000 0.000 0.261 169 M C 2.275 178.447 176.300 -0.213 0.000 1.066 169 M CA 1.766 56.977 55.300 -0.148 0.000 1.107 169 M CB -1.140 31.399 32.600 -0.101 0.000 1.356 169 M HN 0.249 nan 8.290 nan 0.000 0.406 170 K N 0.370 120.680 120.400 -0.151 0.000 2.032 170 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 170 K C 1.993 178.533 176.600 -0.100 0.000 1.048 170 K CA 1.602 57.822 56.287 -0.111 0.000 0.927 170 K CB 0.096 32.552 32.500 -0.073 0.000 0.712 170 K HN -0.020 nan 8.250 nan 0.000 0.441 171 K N 0.499 120.831 120.400 -0.113 0.000 2.001 171 K HA -0.169 4.151 4.320 -0.000 0.000 0.214 171 K C 1.929 178.437 176.600 -0.154 0.000 1.050 171 K CA 1.800 58.025 56.287 -0.105 0.000 0.934 171 K CB -0.643 31.805 32.500 -0.087 0.000 0.718 171 K HN 0.309 nan 8.250 nan 0.000 0.443 172 A N 0.127 122.816 122.820 -0.219 0.000 1.884 172 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 172 A C 2.180 179.524 177.584 -0.399 0.000 1.197 172 A CA 2.157 54.039 52.037 -0.258 0.000 0.637 172 A CB -1.215 17.610 19.000 -0.292 0.000 0.827 172 A HN 0.499 nan 8.150 nan 0.000 0.450 173 Y N 1.182 120.957 120.300 -0.875 0.000 2.040 173 Y HA -0.290 4.260 4.550 0.000 0.000 0.275 173 Y C 2.299 178.093 175.900 -0.178 0.000 1.171 173 Y CA 2.503 60.253 58.100 -0.583 0.000 1.123 173 Y CB -0.588 37.597 38.460 -0.457 0.000 0.963 173 Y HN 0.545 nan 8.280 nan 0.000 0.493 174 E N -0.213 119.808 120.200 -0.299 0.000 2.110 174 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 174 E C 2.111 178.581 176.600 -0.217 0.000 0.988 174 E CA 1.181 57.401 56.400 -0.300 0.000 0.804 174 E CB -0.444 29.199 29.700 -0.094 0.000 0.745 174 E HN 0.464 nan 8.360 nan 0.000 0.458 175 L N 1.865 123.000 121.223 -0.146 0.000 1.970 175 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 175 L C 2.421 179.240 176.870 -0.085 0.000 1.071 175 L CA 2.488 57.274 54.840 -0.089 0.000 0.751 175 L CB -0.924 41.104 42.059 -0.052 0.000 0.889 175 L HN 0.118 nan 8.230 nan 0.000 0.432 176 S N -1.960 113.699 115.700 -0.069 0.000 2.353 176 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 176 S C 1.905 176.445 174.600 -0.101 0.000 1.035 176 S CA 1.767 59.953 58.200 -0.024 0.000 1.025 176 S CB -1.560 61.704 63.200 0.107 0.000 0.902 176 S HN 0.569 nan 8.310 nan 0.000 0.440 177 T N 2.931 117.335 114.554 -0.250 0.000 2.607 177 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 177 T C 1.732 176.324 174.700 -0.180 0.000 1.049 177 T CA 1.618 63.530 62.100 -0.314 0.000 1.162 177 T CB -0.655 67.785 68.868 -0.713 0.000 0.863 177 T HN 0.135 nan 8.240 nan 0.000 0.424 178 L N 1.205 122.328 121.223 -0.168 0.000 2.017 178 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 178 L C 2.722 179.553 176.870 -0.066 0.000 1.073 178 L CA 2.115 56.895 54.840 -0.100 0.000 0.745 178 L CB -1.256 40.749 42.059 -0.089 0.000 0.894 178 L HN 0.513 nan 8.230 nan 0.000 0.432 179 T N -3.772 110.746 114.554 -0.060 0.000 3.163 179 T HA 0.290 4.640 4.350 -0.000 0.000 0.252 179 T C 1.224 175.907 174.700 -0.029 0.000 1.056 179 T CA 0.219 62.297 62.100 -0.037 0.000 0.947 179 T CB -0.387 68.464 68.868 -0.030 0.000 1.016 179 T HN 0.449 nan 8.240 nan 0.000 0.554 180 G N 2.195 110.975 108.800 -0.034 0.000 2.356 180 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.296 180 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.296 180 G C 0.196 175.090 174.900 -0.010 0.000 1.022 180 G CA 0.700 45.788 45.100 -0.021 0.000 0.961 180 G HN 1.186 nan 8.290 nan 0.000 0.510 181 T N -3.569 110.982 114.554 -0.005 0.000 2.938 181 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 181 T C -0.132 174.581 174.700 0.022 0.000 1.028 181 T CA -0.808 61.295 62.100 0.006 0.000 1.005 181 T CB 2.157 71.028 68.868 0.006 0.000 1.157 181 T HN 0.111 nan 8.240 nan 0.000 0.550 182 Q N 0.280 120.094 119.800 0.022 0.000 2.230 182 Q HA 0.682 5.022 4.340 -0.000 0.000 0.248 182 Q C -0.840 175.193 176.000 0.053 0.000 0.915 182 Q CA -0.615 55.205 55.803 0.028 0.000 0.900 182 Q CB 1.827 30.572 28.738 0.011 0.000 1.229 182 Q HN 0.614 nan 8.270 nan 0.000 0.439 183 V N 2.609 122.572 119.914 0.081 0.000 2.851 183 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 183 V C -1.347 174.824 176.094 0.129 0.000 1.129 183 V CA -0.863 61.517 62.300 0.133 0.000 0.932 183 V CB 2.423 34.394 31.823 0.248 0.000 1.024 183 V HN 0.602 nan 8.190 nan 0.000 0.426 184 L N 5.408 126.700 121.223 0.115 0.000 2.406 184 L HA 0.856 5.196 4.340 -0.000 0.000 0.272 184 L C -1.629 175.317 176.870 0.127 0.000 0.980 184 L CA -0.374 54.525 54.840 0.098 0.000 0.831 184 L CB 1.595 43.680 42.059 0.043 0.000 1.253 184 L HN 0.638 nan 8.230 nan 0.000 0.406 185 L N 5.822 127.150 121.223 0.176 0.000 2.386 185 L HA 0.772 5.112 4.340 -0.000 0.000 0.271 185 L C -1.889 175.061 176.870 0.133 0.000 0.993 185 L CA -0.434 54.494 54.840 0.146 0.000 0.819 185 L CB 1.798 43.956 42.059 0.166 0.000 1.294 185 L HN 0.750 nan 8.230 nan 0.000 0.414 186 L N 5.193 126.477 121.223 0.101 0.000 2.464 186 L HA 0.839 5.179 4.340 -0.000 0.000 0.266 186 L C -1.685 175.253 176.870 0.114 0.000 0.965 186 L CA -0.458 54.449 54.840 0.111 0.000 0.833 186 L CB 2.229 44.340 42.059 0.088 0.000 1.296 186 L HN 0.455 nan 8.230 nan 0.000 0.405 187 V N 3.523 123.537 119.914 0.166 0.000 2.686 187 V HA 0.786 4.906 4.120 -0.000 0.000 0.306 187 V C -0.374 175.911 176.094 0.318 0.000 1.065 187 V CA -0.456 61.957 62.300 0.188 0.000 0.894 187 V CB 1.819 33.696 31.823 0.089 0.000 1.004 187 V HN 0.828 nan 8.190 nan 0.000 0.424 188 A N 3.133 126.131 122.820 0.297 0.000 2.287 188 A HA 0.796 5.116 4.320 -0.000 0.000 0.317 188 A C 0.176 177.960 177.584 0.333 0.000 1.220 188 A CA -0.353 51.865 52.037 0.302 0.000 0.835 188 A CB 1.168 20.279 19.000 0.186 0.000 1.180 188 A HN 1.112 nan 8.150 nan 0.000 0.500 189 S N 2.035 117.923 115.700 0.312 0.000 2.562 189 S HA 0.242 4.712 4.470 -0.000 0.000 0.275 189 S C 0.623 175.214 174.600 -0.015 0.000 1.281 189 S CA -0.097 58.073 58.200 -0.050 0.000 1.045 189 S CB 0.722 63.844 63.200 -0.130 0.000 0.962 189 S HN 0.709 nan 8.310 nan 0.000 0.503 190 E N 1.650 121.787 120.200 -0.106 0.000 2.065 190 E HA -0.262 4.088 4.350 -0.000 0.000 0.201 190 E C 2.241 178.867 176.600 0.044 0.000 1.016 190 E CA 1.985 58.385 56.400 0.001 0.000 0.818 190 E CB -1.033 28.669 29.700 0.002 0.000 0.749 190 E HN 1.016 nan 8.360 nan 0.000 0.453 191 T N -2.340 112.243 114.554 0.048 0.000 2.680 191 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 191 T C 1.667 176.471 174.700 0.173 0.000 1.033 191 T CA 2.120 64.293 62.100 0.123 0.000 1.152 191 T CB -0.294 68.670 68.868 0.159 0.000 0.859 191 T HN 0.472 nan 8.240 nan 0.000 0.452 192 G N -0.063 108.859 108.800 0.203 0.000 3.006 192 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.195 192 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.195 192 G C -0.168 174.823 174.900 0.152 0.000 1.034 192 G CA -0.075 45.112 45.100 0.145 0.000 0.807 192 G HN 0.764 nan 8.290 nan 0.000 0.469 193 H N 1.032 120.135 119.070 0.055 0.000 3.064 193 H HA 0.388 4.944 4.556 -0.000 0.000 0.329 193 H C 0.728 176.076 175.328 0.034 0.000 1.020 193 H CA 0.844 56.881 56.048 -0.018 0.000 1.402 193 H CB 1.112 30.822 29.762 -0.088 0.000 1.379 193 H HN 0.744 nan 8.280 nan 0.000 0.594 194 V N 1.971 121.898 119.914 0.020 0.000 2.334 194 V HA 0.391 4.511 4.120 -0.000 0.000 0.281 194 V C -0.663 175.432 176.094 0.002 0.000 1.016 194 V CA -0.989 61.371 62.300 0.100 0.000 0.832 194 V CB -0.122 31.741 31.823 0.066 0.000 0.999 194 V HN 0.544 nan 8.190 nan 0.000 0.439 195 Y N 3.548 123.930 120.300 0.138 0.000 2.320 195 Y HA 0.768 5.318 4.550 -0.000 0.000 0.324 195 Y C 1.156 177.111 175.900 0.091 0.000 1.190 195 Y CA 0.131 58.298 58.100 0.111 0.000 1.215 195 Y CB 2.128 40.652 38.460 0.107 0.000 1.221 195 Y HN 0.935 nan 8.280 nan 0.000 0.486 196 T N -0.810 113.882 114.554 0.230 0.000 2.754 196 T HA 0.722 5.072 4.350 -0.000 0.000 0.296 196 T C -1.663 173.184 174.700 0.245 0.000 1.205 196 T CA -0.932 61.278 62.100 0.184 0.000 1.009 196 T CB 2.110 71.038 68.868 0.099 0.000 1.368 196 T HN 0.524 nan 8.240 nan 0.000 0.509 197 F N 0.310 120.296 119.950 0.060 0.000 2.683 197 F HA 0.648 5.175 4.527 -0.000 0.000 0.333 197 F C -1.728 174.101 175.800 0.049 0.000 1.160 197 F CA -0.326 57.708 58.000 0.057 0.000 1.099 197 F CB 0.797 39.834 39.000 0.062 0.000 1.344 197 F HN 1.140 nan 8.300 nan 0.000 0.534 198 A N 3.988 126.301 122.820 -0.845 0.000 2.422 198 A HA 0.723 5.043 4.320 -0.000 0.000 0.302 198 A C -0.555 176.629 177.584 -0.666 0.000 1.041 198 A CA -0.596 51.104 52.037 -0.562 0.000 0.708 198 A CB 1.366 20.226 19.000 -0.235 0.000 1.257 198 A HN 0.687 nan 8.150 nan 0.000 0.414 199 T N 1.267 115.592 114.554 -0.383 0.000 2.766 199 T HA 0.157 4.507 4.350 -0.000 0.000 0.295 199 T C 1.741 176.353 174.700 -0.147 0.000 1.024 199 T CA -0.153 61.824 62.100 -0.206 0.000 1.018 199 T CB 0.543 69.383 68.868 -0.045 0.000 1.002 199 T HN 0.721 nan 8.240 nan 0.000 0.532 200 R N 0.743 121.192 120.500 -0.085 0.000 2.127 200 R HA -0.160 4.180 4.340 -0.000 0.000 0.228 200 R C 2.323 178.593 176.300 -0.050 0.000 1.125 200 R CA 2.005 58.069 56.100 -0.060 0.000 0.904 200 R CB -0.376 29.905 30.300 -0.032 0.000 0.831 200 R HN 0.556 nan 8.270 nan 0.000 0.431 201 K N 0.088 120.468 120.400 -0.033 0.000 2.163 201 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 201 K C 2.016 178.599 176.600 -0.028 0.000 1.048 201 K CA 1.821 58.094 56.287 -0.025 0.000 0.928 201 K CB -0.233 32.258 32.500 -0.016 0.000 0.716 201 K HN 0.302 nan 8.250 nan 0.000 0.459 202 L N 0.520 121.720 121.223 -0.038 0.000 2.509 202 L HA -0.068 4.272 4.340 -0.000 0.000 0.222 202 L C 2.270 179.112 176.870 -0.048 0.000 1.123 202 L CA -0.000 54.819 54.840 -0.036 0.000 0.856 202 L CB -0.124 41.916 42.059 -0.032 0.000 0.985 202 L HN 0.149 nan 8.230 nan 0.000 0.456 203 Q N 0.829 120.590 119.800 -0.065 0.000 2.065 203 Q HA -0.233 4.107 4.340 -0.000 0.000 0.213 203 Q C -0.365 175.609 176.000 -0.042 0.000 1.012 203 Q CA 2.455 58.217 55.803 -0.067 0.000 0.876 203 Q CB -1.654 27.046 28.738 -0.064 0.000 0.954 203 Q HN 0.377 nan 8.270 nan 0.000 0.413 204 P HA -0.210 nan 4.420 nan 0.000 0.217 204 P C 1.394 178.685 177.300 -0.017 0.000 1.148 204 P CA 1.475 64.563 63.100 -0.021 0.000 0.834 204 P CB -0.263 31.427 31.700 -0.017 0.000 0.783 205 M N 0.258 119.848 119.600 -0.017 0.000 2.252 205 M HA -0.153 4.327 4.480 -0.000 0.000 0.257 205 M C 1.818 178.114 176.300 -0.006 0.000 1.077 205 M CA 1.749 57.044 55.300 -0.009 0.000 1.066 205 M CB -0.899 31.696 32.600 -0.009 0.000 1.380 205 M HN 0.135 nan 8.290 nan 0.000 0.412 206 I N -5.624 114.938 120.570 -0.012 0.000 4.442 206 I HA 0.280 4.450 4.170 -0.000 0.000 0.331 206 I C 1.149 177.259 176.117 -0.012 0.000 1.364 206 I CA 0.640 61.935 61.300 -0.008 0.000 1.207 206 I CB -0.315 37.682 38.000 -0.006 0.000 1.298 206 I HN 0.177 nan 8.210 nan 0.000 0.463 207 T N -1.146 113.398 114.554 -0.016 0.000 3.023 207 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 207 T C 1.157 175.849 174.700 -0.013 0.000 1.050 207 T CA 0.586 62.676 62.100 -0.017 0.000 1.088 207 T CB -0.443 68.413 68.868 -0.021 0.000 0.946 207 T HN 0.446 nan 8.240 nan 0.000 0.480 208 S N 1.458 117.151 115.700 -0.011 0.000 2.584 208 S HA 0.197 4.667 4.470 -0.000 0.000 0.270 208 S C 1.013 175.609 174.600 -0.007 0.000 1.346 208 S CA -0.611 57.583 58.200 -0.009 0.000 1.018 208 S CB 0.838 64.033 63.200 -0.008 0.000 0.899 208 S HN 0.188 nan 8.310 nan 0.000 0.542 209 E N 1.791 121.987 120.200 -0.006 0.000 2.072 209 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 209 E C 2.178 178.776 176.600 -0.004 0.000 0.985 209 E CA 1.602 57.999 56.400 -0.005 0.000 0.801 209 E CB -1.201 28.496 29.700 -0.005 0.000 0.750 209 E HN 0.859 nan 8.360 nan 0.000 0.452 210 T N 0.588 115.141 114.554 -0.003 0.000 2.622 210 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 210 T C 1.825 176.525 174.700 -0.000 0.000 1.047 210 T CA 1.602 63.702 62.100 -0.001 0.000 1.159 210 T CB -0.798 68.069 68.868 -0.001 0.000 0.863 210 T HN 0.350 nan 8.240 nan 0.000 0.422 211 G N 1.999 110.798 108.800 -0.001 0.000 2.701 211 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 211 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 211 G C 1.441 176.342 174.900 0.002 0.000 1.297 211 G CA 1.189 46.289 45.100 0.000 0.000 0.807 211 G HN 0.467 nan 8.290 nan 0.000 0.608 212 K N 0.699 121.098 120.400 -0.001 0.000 2.108 212 K HA -0.316 4.004 4.320 -0.000 0.000 0.219 212 K C 2.862 179.463 176.600 0.001 0.000 1.054 212 K CA 1.682 57.968 56.287 -0.001 0.000 0.945 212 K CB -0.574 31.923 32.500 -0.005 0.000 0.728 212 K HN 0.316 nan 8.250 nan 0.000 0.462 213 A N 1.655 124.475 122.820 0.000 0.000 1.859 213 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 213 A C 2.163 179.750 177.584 0.005 0.000 1.198 213 A CA 1.813 53.851 52.037 0.001 0.000 0.629 213 A CB -0.843 18.158 19.000 0.000 0.000 0.830 213 A HN 0.303 nan 8.150 nan 0.000 0.446 214 L N -0.199 121.028 121.223 0.006 0.000 2.034 214 L HA -0.234 4.106 4.340 -0.000 0.000 0.217 214 L C 2.227 179.105 176.870 0.012 0.000 1.077 214 L CA 2.263 57.108 54.840 0.009 0.000 0.769 214 L CB -0.843 41.221 42.059 0.009 0.000 0.890 214 L HN 0.413 nan 8.230 nan 0.000 0.435 215 I N -0.776 119.802 120.570 0.013 0.000 2.127 215 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 215 I C 2.599 178.727 176.117 0.018 0.000 1.075 215 I CA 1.616 62.928 61.300 0.019 0.000 1.334 215 I CB -0.626 37.386 38.000 0.020 0.000 1.040 215 I HN 0.328 nan 8.210 nan 0.000 0.405 216 Q N -0.009 119.798 119.800 0.012 0.000 2.135 216 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 216 Q C 2.294 178.301 176.000 0.011 0.000 0.981 216 Q CA 2.193 58.002 55.803 0.009 0.000 0.856 216 Q CB -0.488 28.252 28.738 0.003 0.000 0.902 216 Q HN 0.477 nan 8.270 nan 0.000 0.425 217 T N -0.773 113.787 114.554 0.010 0.000 2.777 217 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 217 T C 1.799 176.508 174.700 0.015 0.000 1.040 217 T CA 1.171 63.278 62.100 0.011 0.000 1.141 217 T CB -0.410 68.464 68.868 0.009 0.000 0.868 217 T HN 0.380 nan 8.240 nan 0.000 0.444 218 C N 1.260 120.571 119.300 0.018 0.000 2.581 218 C HA 0.026 4.486 4.460 -0.000 0.000 0.287 218 C C 2.661 177.667 174.990 0.027 0.000 1.241 218 C CA 0.416 59.448 59.018 0.023 0.000 1.747 218 C CB -1.454 26.302 27.740 0.027 0.000 2.090 218 C HN 0.513 nan 8.230 nan 0.000 0.460 219 L N 1.497 122.740 121.223 0.032 0.000 2.137 219 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 219 L C 1.911 178.799 176.870 0.031 0.000 1.085 219 L CA 1.412 56.275 54.840 0.038 0.000 0.760 219 L CB -0.851 41.235 42.059 0.044 0.000 0.893 219 L HN 0.503 nan 8.230 nan 0.000 0.434 220 N N -0.180 118.533 118.700 0.022 0.000 2.467 220 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 220 N C 0.903 176.422 175.510 0.016 0.000 1.106 220 N CA 0.458 53.518 53.050 0.017 0.000 0.892 220 N CB -0.001 38.493 38.487 0.011 0.000 0.969 220 N HN 0.388 nan 8.380 nan 0.000 0.454 221 S N 1.016 116.727 115.700 0.017 0.000 2.596 221 S HA 0.324 4.794 4.470 -0.000 0.000 0.260 221 S C -2.437 172.172 174.600 0.015 0.000 1.336 221 S CA -1.066 57.143 58.200 0.015 0.000 0.993 221 S CB 0.196 63.406 63.200 0.016 0.000 0.923 221 S HN -0.078 nan 8.310 nan 0.000 0.567 222 P HA 0.248 nan 4.420 nan 0.000 0.265 222 P C -0.676 176.631 177.300 0.012 0.000 1.193 222 P CA 0.018 63.124 63.100 0.010 0.000 0.765 222 P CB 0.159 31.863 31.700 0.007 0.000 0.823 223 D N 0.000 120.406 120.400 0.010 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.006 54.000 0.010 0.000 0.868 223 D CB 0.000 40.805 40.800 0.008 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683