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 1gzx_1_B DATA FIRST_RESID 144 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 144 V C 0.000 175.861 176.094 -0.389 0.000 1.182 144 V CA 0.000 62.102 62.300 -0.330 0.000 1.235 144 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 145 H N 3.248 122.291 119.070 -0.046 0.000 2.702 145 H HA 0.516 5.141 4.556 0.116 0.000 0.252 145 H C -0.271 175.029 175.328 -0.047 0.000 1.493 145 H CA -0.076 55.946 56.048 -0.043 0.000 1.273 145 H CB 0.224 29.967 29.762 -0.032 0.000 1.537 145 H HN 0.297 nan 8.280 nan 0.000 0.547 146 L N 1.266 122.532 121.223 0.071 0.000 2.416 146 L HA 0.292 4.701 4.340 0.114 0.000 0.262 146 L C 1.049 177.938 176.870 0.033 0.000 1.093 146 L CA -0.268 54.575 54.840 0.005 0.000 0.801 146 L CB 1.704 43.729 42.059 -0.056 0.000 1.191 146 L HN 0.333 nan 8.230 nan 0.000 0.459 147 T N 2.412 116.965 114.554 -0.001 0.000 2.928 147 T HA 0.286 4.704 4.350 0.114 0.000 0.284 147 T C -1.553 173.134 174.700 -0.022 0.000 1.008 147 T CA -1.208 60.886 62.100 -0.011 0.000 1.057 147 T CB 1.835 70.693 68.868 -0.017 0.000 1.018 147 T HN 0.469 nan 8.240 nan 0.000 0.493 148 P HA 0.005 nan 4.420 nan 0.000 0.225 148 P C 0.675 177.957 177.300 -0.029 0.000 1.156 148 P CA 0.870 63.954 63.100 -0.026 0.000 0.787 148 P CB 0.499 32.186 31.700 -0.021 0.000 0.802 149 E N 0.101 120.286 120.200 -0.026 0.000 2.318 149 E HA -0.037 4.382 4.350 0.114 0.000 0.193 149 E C 1.993 178.573 176.600 -0.034 0.000 0.998 149 E CA 0.642 57.027 56.400 -0.025 0.000 0.859 149 E CB -0.344 29.344 29.700 -0.019 0.000 0.812 149 E HN 0.390 nan 8.360 nan 0.000 0.492 150 E N 0.354 120.529 120.200 -0.042 0.000 2.033 150 E HA -0.073 4.346 4.350 0.114 0.000 0.189 150 E C 1.776 178.324 176.600 -0.087 0.000 0.979 150 E CA 0.709 57.072 56.400 -0.061 0.000 0.802 150 E CB 0.037 29.700 29.700 -0.061 0.000 0.763 150 E HN 0.110 nan 8.360 nan 0.000 0.449 151 K N 0.717 121.071 120.400 -0.078 0.000 2.103 151 K HA -0.130 4.258 4.320 0.114 0.000 0.207 151 K C 2.407 178.962 176.600 -0.075 0.000 1.048 151 K CA 1.237 57.468 56.287 -0.093 0.000 0.930 151 K CB -0.286 32.171 32.500 -0.073 0.000 0.716 151 K HN -0.023 nan 8.250 nan 0.000 0.444 152 S N 0.854 116.525 115.700 -0.049 0.000 2.368 152 S HA -0.091 4.448 4.470 0.114 0.000 0.224 152 S C 2.164 176.755 174.600 -0.014 0.000 1.029 152 S CA 1.088 59.272 58.200 -0.027 0.000 0.988 152 S CB -0.127 63.062 63.200 -0.018 0.000 0.838 152 S HN 0.349 nan 8.310 nan 0.000 0.462 153 A N 0.783 123.590 122.820 -0.021 0.000 1.933 153 A HA 0.031 4.420 4.320 0.114 0.000 0.218 153 A C 2.340 179.941 177.584 0.029 0.000 1.175 153 A CA 1.656 53.693 52.037 0.001 0.000 0.628 153 A CB -0.983 18.011 19.000 -0.010 0.000 0.814 153 A HN 0.459 nan 8.150 nan 0.000 0.444 154 V N -0.834 119.042 119.914 -0.064 0.000 2.358 154 V HA -0.201 3.988 4.120 0.114 0.000 0.246 154 V C 2.745 178.885 176.094 0.077 0.000 1.047 154 V CA 2.445 64.647 62.300 -0.164 0.000 1.035 154 V CB -0.922 30.620 31.823 -0.468 0.000 0.658 154 V HN 0.600 nan 8.190 nan 0.000 0.452 155 T N -0.105 114.468 114.554 0.033 0.000 2.708 155 T HA -0.154 4.264 4.350 0.114 0.000 0.266 155 T C 1.984 176.776 174.700 0.154 0.000 1.037 155 T CA 1.706 63.861 62.100 0.091 0.000 1.146 155 T CB -0.282 68.592 68.868 0.010 0.000 0.865 155 T HN 0.565 nan 8.240 nan 0.000 0.435 156 A N 1.154 124.036 122.820 0.104 0.000 1.898 156 A HA 0.059 4.448 4.320 0.114 0.000 0.216 156 A C 2.276 179.915 177.584 0.092 0.000 1.181 156 A CA 0.949 53.037 52.037 0.085 0.000 0.620 156 A CB -0.676 18.355 19.000 0.051 0.000 0.819 156 A HN 0.437 nan 8.150 nan 0.000 0.442 157 L N -1.223 120.066 121.223 0.110 0.000 2.044 157 L HA -0.102 4.306 4.340 0.114 0.000 0.205 157 L C 2.287 179.212 176.870 0.092 0.000 1.075 157 L CA 1.680 56.516 54.840 -0.006 0.000 0.747 157 L CB -0.939 41.118 42.059 -0.002 0.000 0.903 157 L HN 0.786 nan 8.230 nan 0.000 0.435 158 W N 1.196 122.558 121.300 0.103 0.000 2.359 158 W HA -0.191 4.531 4.660 0.103 0.000 0.275 158 W C 1.807 178.392 176.519 0.109 0.000 1.217 158 W CA 1.190 58.623 57.345 0.148 0.000 1.196 158 W CB -0.219 29.356 29.460 0.192 0.000 1.129 158 W HN 0.305 nan 8.180 nan 0.000 0.566 159 G N 1.045 109.936 108.800 0.153 0.000 2.446 159 G HA2 -0.309 3.719 3.960 0.114 0.000 0.217 159 G HA3 -0.309 3.719 3.960 0.114 0.000 0.217 159 G C 1.461 176.374 174.900 0.021 0.000 1.168 159 G CA 0.989 46.139 45.100 0.082 0.000 0.771 159 G HN 0.285 nan 8.290 nan 0.000 0.551 160 K N 0.219 120.647 120.400 0.047 0.000 2.444 160 K HA 0.206 4.594 4.320 0.114 0.000 0.193 160 K C 0.143 176.811 176.600 0.113 0.000 1.024 160 K CA -0.208 56.146 56.287 0.112 0.000 1.077 160 K CB 0.624 33.277 32.500 0.255 0.000 0.833 160 K HN 0.169 nan 8.250 nan 0.000 0.517 161 V N 3.128 123.003 119.914 -0.065 0.000 2.614 161 V HA -0.005 4.184 4.120 0.114 0.000 0.291 161 V C 0.361 176.319 176.094 -0.227 0.000 1.049 161 V CA -0.698 61.484 62.300 -0.196 0.000 1.038 161 V CB 0.956 32.353 31.823 -0.710 0.000 0.980 161 V HN 0.262 nan 8.190 nan 0.000 0.481 162 N N 4.411 123.016 118.700 -0.159 0.000 2.521 162 N HA 0.106 4.914 4.740 0.114 0.000 0.236 162 N C 0.820 176.239 175.510 -0.152 0.000 1.067 162 N CA -0.262 52.718 53.050 -0.116 0.000 0.939 162 N CB 1.478 39.936 38.487 -0.049 0.000 1.201 162 N HN 0.412 nan 8.380 nan 0.000 0.511 163 V N 1.864 121.678 119.914 -0.167 0.000 2.469 163 V HA -0.217 3.971 4.120 0.114 0.000 0.251 163 V C 1.521 177.592 176.094 -0.037 0.000 1.064 163 V CA 1.620 63.855 62.300 -0.108 0.000 1.066 163 V CB -0.602 31.201 31.823 -0.033 0.000 0.667 163 V HN 0.438 nan 8.190 nan 0.000 0.461 164 D N 0.456 120.839 120.400 -0.029 0.000 2.097 164 D HA -0.175 4.533 4.640 0.114 0.000 0.195 164 D C 2.364 178.657 176.300 -0.012 0.000 0.989 164 D CA 1.793 55.787 54.000 -0.010 0.000 0.827 164 D CB -0.114 40.681 40.800 -0.008 0.000 0.966 164 D HN 0.834 nan 8.370 nan 0.000 0.456 165 E N 0.018 120.207 120.200 -0.018 0.000 2.102 165 E HA -0.054 4.365 4.350 0.114 0.000 0.190 165 E C 1.991 178.589 176.600 -0.002 0.000 0.971 165 E CA 0.501 56.901 56.400 0.001 0.000 0.821 165 E CB -0.199 29.512 29.700 0.018 0.000 0.777 165 E HN 0.043 nan 8.360 nan 0.000 0.460 166 V N 1.810 121.690 119.914 -0.055 0.000 2.490 166 V HA -0.155 4.033 4.120 0.114 0.000 0.250 166 V C 2.469 178.519 176.094 -0.075 0.000 1.061 166 V CA 1.993 64.214 62.300 -0.131 0.000 1.064 166 V CB -0.690 30.950 31.823 -0.304 0.000 0.670 166 V HN 0.546 nan 8.190 nan 0.000 0.461 167 G N -0.107 108.671 108.800 -0.038 0.000 2.394 167 G HA2 -0.104 3.924 3.960 0.114 0.000 0.215 167 G HA3 -0.104 3.924 3.960 0.114 0.000 0.215 167 G C 1.627 176.523 174.900 -0.006 0.000 1.165 167 G CA 0.794 45.887 45.100 -0.012 0.000 0.784 167 G HN 0.565 nan 8.290 nan 0.000 0.535 168 G N 0.486 109.285 108.800 -0.002 0.000 2.422 168 G HA2 -0.143 3.886 3.960 0.114 0.000 0.218 168 G HA3 -0.143 3.886 3.960 0.114 0.000 0.218 168 G C 1.618 176.517 174.900 -0.002 0.000 1.146 168 G CA 1.301 46.403 45.100 0.004 0.000 0.769 168 G HN 0.457 nan 8.290 nan 0.000 0.547 169 E N 0.695 120.894 120.200 -0.001 0.000 2.047 169 E HA 0.077 4.495 4.350 0.114 0.000 0.191 169 E C 2.757 179.347 176.600 -0.016 0.000 0.987 169 E CA 1.309 57.710 56.400 0.002 0.000 0.799 169 E CB -0.458 29.256 29.700 0.024 0.000 0.752 169 E HN 0.283 nan 8.360 nan 0.000 0.449 170 A N 0.079 122.882 122.820 -0.029 0.000 1.930 170 A HA -0.091 4.298 4.320 0.114 0.000 0.217 170 A C 2.159 179.731 177.584 -0.020 0.000 1.175 170 A CA 1.264 53.280 52.037 -0.035 0.000 0.627 170 A CB -0.621 18.342 19.000 -0.061 0.000 0.815 170 A HN 0.340 nan 8.150 nan 0.000 0.443 171 L N -0.133 121.080 121.223 -0.017 0.000 2.005 171 L HA 0.056 4.465 4.340 0.114 0.000 0.207 171 L C 2.478 179.321 176.870 -0.046 0.000 1.072 171 L CA 2.245 57.071 54.840 -0.022 0.000 0.744 171 L CB -1.015 41.041 42.059 -0.005 0.000 0.895 171 L HN 0.300 nan 8.230 nan 0.000 0.433 172 G N -0.740 108.038 108.800 -0.036 0.000 2.459 172 G HA2 -0.283 3.746 3.960 0.114 0.000 0.217 172 G HA3 -0.283 3.746 3.960 0.114 0.000 0.217 172 G C 1.721 176.593 174.900 -0.046 0.000 1.183 172 G CA 0.891 45.968 45.100 -0.038 0.000 0.776 172 G HN 0.368 nan 8.290 nan 0.000 0.552 173 R N -0.484 119.989 120.500 -0.045 0.000 2.103 173 R HA -0.084 4.325 4.340 0.114 0.000 0.242 173 R C 2.546 178.815 176.300 -0.050 0.000 1.142 173 R CA 1.339 57.404 56.100 -0.060 0.000 0.960 173 R CB -0.667 29.599 30.300 -0.056 0.000 0.858 173 R HN 0.384 nan 8.270 nan 0.000 0.439 174 L N 0.932 122.152 121.223 -0.004 0.000 1.990 174 L HA -0.208 4.200 4.340 0.114 0.000 0.213 174 L C 1.996 178.860 176.870 -0.009 0.000 1.072 174 L CA 1.704 56.577 54.840 0.055 0.000 0.755 174 L CB -0.438 41.654 42.059 0.056 0.000 0.889 174 L HN 0.069 nan 8.230 nan 0.000 0.432 175 L N -1.480 119.718 121.223 -0.041 0.000 2.131 175 L HA -0.160 4.248 4.340 0.114 0.000 0.210 175 L C 2.271 179.090 176.870 -0.086 0.000 1.092 175 L CA 1.249 56.058 54.840 -0.051 0.000 0.759 175 L CB -0.787 41.242 42.059 -0.051 0.000 0.903 175 L HN 0.133 nan 8.230 nan 0.000 0.435 176 V N -1.859 117.992 119.914 -0.106 0.000 2.300 176 V HA -0.150 4.039 4.120 0.114 0.000 0.241 176 V C 2.253 178.213 176.094 -0.223 0.000 1.034 176 V CA 1.287 63.511 62.300 -0.127 0.000 1.021 176 V CB -0.257 31.505 31.823 -0.102 0.000 0.662 176 V HN 0.169 nan 8.190 nan 0.000 0.458 177 V N -1.297 118.410 119.914 -0.344 0.000 2.515 177 V HA -0.149 4.040 4.120 0.114 0.000 0.250 177 V C 0.973 176.476 176.094 -0.986 0.000 1.058 177 V CA 1.441 63.352 62.300 -0.648 0.000 1.064 177 V CB -0.729 30.664 31.823 -0.716 0.000 0.675 177 V HN 0.632 nan 8.190 nan 0.000 0.461 178 Y N 0.270 120.284 120.300 -0.477 0.000 2.553 178 Y HA 0.381 4.879 4.550 -0.086 0.000 0.369 178 Y C -1.568 173.766 175.900 -0.943 0.000 0.964 178 Y CA -2.972 54.452 58.100 -1.127 0.000 1.156 178 Y CB 0.091 37.857 38.460 -1.156 0.000 1.218 178 Y HN 0.164 nan 8.280 nan 0.000 0.630 179 P HA -0.213 nan 4.420 nan 0.000 0.220 179 P C 1.027 178.357 177.300 0.050 0.000 1.144 179 P CA 1.677 64.725 63.100 -0.087 0.000 0.800 179 P CB -0.076 31.636 31.700 0.019 0.000 0.772 180 W N 0.861 122.217 121.300 0.094 0.000 2.425 180 W HA -0.090 4.727 4.660 0.262 0.000 0.277 180 W C 1.863 178.415 176.519 0.054 0.000 1.231 180 W CA 1.379 58.752 57.345 0.047 0.000 1.248 180 W CB -2.514 26.968 29.460 0.037 0.000 1.117 180 W HN -0.056 nan 8.180 nan 0.000 0.568 181 T N -0.821 113.703 114.554 -0.050 0.000 2.946 181 T HA -0.256 4.163 4.350 0.114 0.000 0.271 181 T C 1.454 176.321 174.700 0.279 0.000 1.104 181 T CA 1.694 63.892 62.100 0.164 0.000 1.114 181 T CB -0.636 68.285 68.868 0.089 0.000 0.867 181 T HN 0.509 nan 8.240 nan 0.000 0.513 182 Q N 1.047 120.942 119.800 0.159 0.000 2.437 182 Q HA -0.046 4.363 4.340 0.114 0.000 0.210 182 Q C 2.477 178.506 176.000 0.047 0.000 0.972 182 Q CA 0.917 56.828 55.803 0.178 0.000 0.903 182 Q CB -0.374 28.423 28.738 0.098 0.000 0.967 182 Q HN 0.773 nan 8.270 nan 0.000 0.486 183 R N 0.114 120.541 120.500 -0.122 0.000 2.170 183 R HA -0.164 4.245 4.340 0.114 0.000 0.242 183 R C 1.142 177.149 176.300 -0.487 0.000 1.145 183 R CA 1.565 57.458 56.100 -0.346 0.000 0.984 183 R CB -0.596 29.373 30.300 -0.552 0.000 0.869 183 R HN 0.249 nan 8.270 nan 0.000 0.455 184 F N -0.326 119.456 119.950 -0.280 0.000 2.743 184 F HA 0.218 4.797 4.527 0.087 0.000 0.297 184 F C 0.689 175.916 175.800 -0.954 0.000 1.131 184 F CA 0.085 57.684 58.000 -0.668 0.000 1.426 184 F CB 0.340 38.734 39.000 -1.010 0.000 1.116 184 F HN -0.129 nan 8.300 nan 0.000 0.583 185 F N -0.075 119.759 119.950 -0.194 0.000 2.908 185 F HA 0.230 4.810 4.527 0.089 0.000 0.328 185 F C 1.182 176.819 175.800 -0.271 0.000 1.211 185 F CA -0.450 57.212 58.000 -0.563 0.000 1.291 185 F CB -0.377 38.107 39.000 -0.861 0.000 0.962 185 F HN -0.059 nan 8.300 nan 0.000 0.505 186 E N 0.081 120.264 120.200 -0.028 0.000 2.150 186 E HA -0.165 4.254 4.350 0.114 0.000 0.193 186 E C 2.094 178.769 176.600 0.125 0.000 0.985 186 E CA 1.452 57.880 56.400 0.047 0.000 0.814 186 E CB -0.099 29.610 29.700 0.014 0.000 0.752 186 E HN 0.372 nan 8.360 nan 0.000 0.466 187 S N 0.097 115.897 115.700 0.167 0.000 2.603 187 S HA 0.002 4.540 4.470 0.114 0.000 0.229 187 S C 1.281 176.123 174.600 0.404 0.000 0.972 187 S CA 0.134 58.474 58.200 0.234 0.000 0.935 187 S CB -0.544 62.782 63.200 0.209 0.000 0.769 187 S HN 0.240 nan 8.310 nan 0.000 0.536 188 F N 2.065 122.077 119.950 0.103 0.000 2.797 188 F HA 0.293 4.891 4.527 0.119 0.000 0.302 188 F C 1.986 177.821 175.800 0.058 0.000 1.130 188 F CA -0.130 57.924 58.000 0.090 0.000 1.387 188 F CB -0.093 38.970 39.000 0.106 0.000 1.107 188 F HN 0.563 nan 8.300 nan 0.000 0.577 189 G N 0.976 109.911 108.800 0.225 0.000 2.498 189 G HA2 -0.345 3.684 3.960 0.114 0.000 0.251 189 G HA3 -0.345 3.684 3.960 0.114 0.000 0.251 189 G C -0.787 174.183 174.900 0.117 0.000 1.170 189 G CA -0.158 45.019 45.100 0.130 0.000 0.944 189 G HN 0.254 nan 8.290 nan 0.000 0.567 190 D N 1.154 121.603 120.400 0.083 0.000 2.339 190 D HA 0.477 5.185 4.640 0.114 0.000 0.256 190 D C 1.303 177.645 176.300 0.069 0.000 1.214 190 D CA 0.031 54.069 54.000 0.065 0.000 0.877 190 D CB 0.212 41.037 40.800 0.042 0.000 1.111 190 D HN 0.433 nan 8.370 nan 0.000 0.478 191 L N 3.109 124.372 121.223 0.066 0.000 3.016 191 L HA 0.052 4.460 4.340 0.114 0.000 0.267 191 L C 2.027 178.918 176.870 0.035 0.000 1.182 191 L CA -0.033 54.841 54.840 0.057 0.000 0.997 191 L CB 0.064 42.171 42.059 0.080 0.000 1.354 191 L HN 0.440 nan 8.230 nan 0.000 0.569 192 S N -0.180 115.539 115.700 0.031 0.000 2.383 192 S HA -0.104 4.435 4.470 0.114 0.000 0.229 192 S C 1.076 175.683 174.600 0.012 0.000 1.030 192 S CA 1.396 59.609 58.200 0.021 0.000 1.002 192 S CB -0.414 62.799 63.200 0.021 0.000 0.829 192 S HN 0.523 nan 8.310 nan 0.000 0.467 193 T N -3.814 110.744 114.554 0.008 0.000 2.865 193 T HA 0.617 5.036 4.350 0.114 0.000 0.294 193 T C -2.717 171.978 174.700 -0.008 0.000 1.119 193 T CA -1.659 60.440 62.100 -0.002 0.000 1.007 193 T CB 1.384 70.251 68.868 -0.001 0.000 1.225 193 T HN -0.154 nan 8.240 nan 0.000 0.515 194 P HA -0.052 nan 4.420 nan 0.000 0.214 194 P C 0.946 178.235 177.300 -0.018 0.000 1.163 194 P CA 1.219 64.303 63.100 -0.026 0.000 0.883 194 P CB -0.067 31.611 31.700 -0.036 0.000 0.788 195 D N -0.399 119.992 120.400 -0.014 0.000 2.117 195 D HA -0.136 4.573 4.640 0.114 0.000 0.197 195 D C 2.013 178.311 176.300 -0.003 0.000 0.987 195 D CA 1.628 55.622 54.000 -0.010 0.000 0.829 195 D CB -0.959 39.835 40.800 -0.010 0.000 0.961 195 D HN 0.099 nan 8.370 nan 0.000 0.460 196 A N 0.746 123.567 122.820 0.002 0.000 1.908 196 A HA -0.138 4.250 4.320 0.114 0.000 0.218 196 A C 2.550 180.144 177.584 0.018 0.000 1.181 196 A CA 1.333 53.377 52.037 0.012 0.000 0.627 196 A CB -0.682 18.328 19.000 0.017 0.000 0.818 196 A HN 0.163 nan 8.150 nan 0.000 0.445 197 V N -0.173 119.748 119.914 0.012 0.000 2.302 197 V HA -0.217 3.972 4.120 0.114 0.000 0.243 197 V C 2.640 178.738 176.094 0.007 0.000 1.036 197 V CA 1.841 64.150 62.300 0.016 0.000 1.020 197 V CB -0.622 31.201 31.823 -0.001 0.000 0.657 197 V HN 0.485 nan 8.190 nan 0.000 0.453 198 M N 0.607 120.203 119.600 -0.007 0.000 2.202 198 M HA -0.066 4.483 4.480 0.114 0.000 0.262 198 M C 1.943 178.239 176.300 -0.007 0.000 1.063 198 M CA 1.984 57.277 55.300 -0.011 0.000 1.097 198 M CB -1.516 31.073 32.600 -0.018 0.000 1.382 198 M HN 0.451 nan 8.290 nan 0.000 0.413 199 G N -0.383 108.414 108.800 -0.005 0.000 3.277 199 G HA2 -0.029 4.000 3.960 0.114 0.000 0.243 199 G HA3 -0.029 4.000 3.960 0.114 0.000 0.243 199 G C 0.425 175.320 174.900 -0.008 0.000 1.107 199 G CA -0.341 44.754 45.100 -0.008 0.000 0.771 199 G HN 0.372 nan 8.290 nan 0.000 0.544 200 N N 1.678 120.378 118.700 -0.001 0.000 2.411 200 N HA 0.051 4.859 4.740 0.114 0.000 0.265 200 N C -1.355 174.135 175.510 -0.033 0.000 1.266 200 N CA -1.150 51.897 53.050 -0.005 0.000 0.889 200 N CB 2.008 40.513 38.487 0.030 0.000 1.069 200 N HN -0.038 nan 8.380 nan 0.000 0.476 201 P HA -0.073 nan 4.420 nan 0.000 0.221 201 P C 0.929 178.155 177.300 -0.123 0.000 1.150 201 P CA 1.112 64.173 63.100 -0.066 0.000 0.800 201 P CB 0.372 32.039 31.700 -0.054 0.000 0.787 202 K N -0.287 119.986 120.400 -0.213 0.000 2.057 202 K HA -0.022 4.366 4.320 0.114 0.000 0.206 202 K C 2.021 178.355 176.600 -0.444 0.000 1.050 202 K CA 1.072 57.064 56.287 -0.490 0.000 0.935 202 K CB -1.114 30.878 32.500 -0.846 0.000 0.715 202 K HN 0.093 nan 8.250 nan 0.000 0.439 203 V N 1.788 121.615 119.914 -0.146 0.000 2.358 203 V HA -0.207 3.981 4.120 0.114 0.000 0.246 203 V C 2.269 178.387 176.094 0.040 0.000 1.047 203 V CA 1.620 63.961 62.300 0.068 0.000 1.035 203 V CB -0.378 31.495 31.823 0.082 0.000 0.658 203 V HN 0.286 nan 8.190 nan 0.000 0.452 204 K N 0.109 120.506 120.400 -0.006 0.000 2.097 204 K HA -0.096 4.292 4.320 0.114 0.000 0.206 204 K C 2.219 178.823 176.600 0.007 0.000 1.049 204 K CA 1.487 57.773 56.287 -0.001 0.000 0.933 204 K CB -0.352 32.139 32.500 -0.014 0.000 0.717 204 K HN 0.482 nan 8.250 nan 0.000 0.442 205 A N -0.090 122.725 122.820 -0.008 0.000 1.970 205 A HA -0.149 4.239 4.320 0.114 0.000 0.216 205 A C 1.828 179.452 177.584 0.067 0.000 1.170 205 A CA 1.369 53.412 52.037 0.009 0.000 0.645 205 A CB -0.549 18.435 19.000 -0.025 0.000 0.816 205 A HN 0.331 nan 8.150 nan 0.000 0.447 206 H N -0.261 118.823 119.070 0.024 0.000 2.389 206 H HA 0.027 4.643 4.556 0.101 0.000 0.299 206 H C 2.169 177.562 175.328 0.110 0.000 1.081 206 H CA 1.612 57.738 56.048 0.129 0.000 1.345 206 H CB -0.387 29.552 29.762 0.296 0.000 1.393 206 H HN 0.354 nan 8.280 nan 0.000 0.520 207 G N 0.314 109.170 108.800 0.094 0.000 2.442 207 G HA2 -0.331 3.698 3.960 0.114 0.000 0.219 207 G HA3 -0.331 3.698 3.960 0.114 0.000 0.219 207 G C 1.723 176.624 174.900 0.003 0.000 1.141 207 G CA 0.897 46.016 45.100 0.032 0.000 0.763 207 G HN 0.386 nan 8.290 nan 0.000 0.554 208 K N 0.274 120.679 120.400 0.008 0.000 2.026 208 K HA -0.051 4.338 4.320 0.114 0.000 0.208 208 K C 2.586 179.197 176.600 0.018 0.000 1.048 208 K CA 1.315 57.613 56.287 0.018 0.000 0.929 208 K CB -0.123 32.389 32.500 0.018 0.000 0.713 208 K HN 0.207 nan 8.250 nan 0.000 0.439 209 K N 0.070 120.454 120.400 -0.026 0.000 1.991 209 K HA -0.144 4.244 4.320 0.114 0.000 0.212 209 K C 2.018 178.604 176.600 -0.023 0.000 1.049 209 K CA 1.732 57.995 56.287 -0.039 0.000 0.932 209 K CB -0.292 32.137 32.500 -0.118 0.000 0.717 209 K HN -0.031 nan 8.250 nan 0.000 0.441 210 V N 2.077 121.924 119.914 -0.111 0.000 2.324 210 V HA -0.257 3.931 4.120 0.114 0.000 0.250 210 V C 2.252 178.436 176.094 0.149 0.000 1.060 210 V CA 1.596 63.914 62.300 0.028 0.000 1.042 210 V CB -0.394 31.432 31.823 0.006 0.000 0.650 210 V HN 0.362 nan 8.190 nan 0.000 0.450 211 L N -0.010 121.299 121.223 0.142 0.000 2.313 211 L HA -0.010 4.399 4.340 0.114 0.000 0.214 211 L C 2.403 179.488 176.870 0.358 0.000 1.119 211 L CA 1.501 56.496 54.840 0.257 0.000 0.809 211 L CB -0.919 41.249 42.059 0.182 0.000 0.933 211 L HN 0.500 nan 8.230 nan 0.000 0.449 212 G N -0.749 108.193 108.800 0.237 0.000 2.394 212 G HA2 -0.182 3.847 3.960 0.114 0.000 0.215 212 G HA3 -0.182 3.847 3.960 0.114 0.000 0.215 212 G C 1.743 176.776 174.900 0.221 0.000 1.165 212 G CA 0.673 45.904 45.100 0.219 0.000 0.784 212 G HN 0.447 nan 8.290 nan 0.000 0.535 213 A N 0.539 123.489 122.820 0.217 0.000 1.883 213 A HA 0.006 4.394 4.320 0.114 0.000 0.217 213 A C 2.174 179.956 177.584 0.330 0.000 1.186 213 A CA 1.596 53.773 52.037 0.233 0.000 0.624 213 A CB -0.652 18.515 19.000 0.279 0.000 0.822 213 A HN 0.354 nan 8.150 nan 0.000 0.444 214 F N 0.751 120.829 119.950 0.213 0.000 2.095 214 F HA -0.183 4.422 4.527 0.130 0.000 0.298 214 F C 2.774 178.616 175.800 0.071 0.000 1.104 214 F CA 1.884 59.981 58.000 0.163 0.000 1.232 214 F CB -0.381 38.679 39.000 0.099 0.000 0.987 214 F HN 0.212 nan 8.300 nan 0.000 0.475 215 S N -0.257 115.634 115.700 0.318 0.000 2.365 215 S HA -0.294 4.245 4.470 0.114 0.000 0.225 215 S C 1.776 176.400 174.600 0.040 0.000 1.039 215 S CA 1.762 60.101 58.200 0.233 0.000 1.033 215 S CB -0.629 62.837 63.200 0.442 0.000 0.887 215 S HN 0.634 nan 8.310 nan 0.000 0.447 216 D N 0.394 120.831 120.400 0.061 0.000 2.123 216 D HA -0.063 4.646 4.640 0.114 0.000 0.196 216 D C 1.999 178.277 176.300 -0.038 0.000 0.992 216 D CA 1.589 55.597 54.000 0.014 0.000 0.833 216 D CB -0.876 39.925 40.800 0.001 0.000 0.954 216 D HN 0.378 nan 8.370 nan 0.000 0.455 217 G N 0.202 108.939 108.800 -0.105 0.000 2.476 217 G HA2 -0.244 3.785 3.960 0.114 0.000 0.218 217 G HA3 -0.244 3.785 3.960 0.114 0.000 0.218 217 G C 1.440 176.212 174.900 -0.213 0.000 1.164 217 G CA 0.878 45.909 45.100 -0.115 0.000 0.768 217 G HN 0.335 nan 8.290 nan 0.000 0.560 218 L N 1.085 122.095 121.223 -0.356 0.000 2.450 218 L HA 0.177 4.586 4.340 0.114 0.000 0.224 218 L C 2.897 179.601 176.870 -0.277 0.000 1.149 218 L CA 1.141 55.747 54.840 -0.389 0.000 0.816 218 L CB -0.464 41.252 42.059 -0.572 0.000 0.932 218 L HN 0.313 nan 8.230 nan 0.000 0.449 219 A N -2.476 120.174 122.820 -0.283 0.000 2.195 219 A HA 0.042 4.431 4.320 0.114 0.000 0.210 219 A C 0.866 178.068 177.584 -0.637 0.000 1.165 219 A CA 0.313 52.089 52.037 -0.435 0.000 0.806 219 A CB -0.249 18.452 19.000 -0.497 0.000 0.847 219 A HN 0.464 nan 8.150 nan 0.000 0.482 220 H N -0.348 118.635 119.070 -0.144 0.000 2.674 220 H HA 0.283 4.907 4.556 0.113 0.000 0.235 220 H C 0.552 175.798 175.328 -0.138 0.000 1.330 220 H CA -0.348 55.618 56.048 -0.136 0.000 1.052 220 H CB 0.017 29.683 29.762 -0.161 0.000 1.954 220 H HN 0.262 nan 8.280 nan 0.000 0.566 221 L N 0.643 121.821 121.223 -0.076 0.000 2.349 221 L HA -0.185 4.224 4.340 0.114 0.000 0.220 221 L C 1.612 178.425 176.870 -0.095 0.000 1.130 221 L CA 1.459 56.235 54.840 -0.106 0.000 0.791 221 L CB -0.027 41.947 42.059 -0.141 0.000 0.918 221 L HN 0.357 nan 8.230 nan 0.000 0.444 222 D N -2.169 118.195 120.400 -0.062 0.000 2.346 222 D HA -0.115 4.593 4.640 0.114 0.000 0.206 222 D C 1.018 177.278 176.300 -0.066 0.000 1.001 222 D CA 0.235 54.198 54.000 -0.062 0.000 0.871 222 D CB -0.113 40.671 40.800 -0.027 0.000 0.943 222 D HN 0.184 nan 8.370 nan 0.000 0.518 223 N N 0.609 119.281 118.700 -0.046 0.000 2.687 223 N HA 0.099 4.907 4.740 0.114 0.000 0.275 223 N C 0.432 175.899 175.510 -0.071 0.000 1.789 223 N CA -0.110 52.900 53.050 -0.067 0.000 0.806 223 N CB 0.434 38.883 38.487 -0.062 0.000 1.256 223 N HN -0.009 nan 8.380 nan 0.000 0.500 224 L N 0.707 121.903 121.223 -0.045 0.000 2.083 224 L HA -0.118 4.291 4.340 0.114 0.000 0.209 224 L C 2.428 179.351 176.870 0.089 0.000 1.083 224 L CA 1.166 56.040 54.840 0.058 0.000 0.752 224 L CB -0.132 41.955 42.059 0.047 0.000 0.899 224 L HN 0.296 nan 8.230 nan 0.000 0.433 225 K N -0.040 120.339 120.400 -0.036 0.000 2.026 225 K HA -0.126 4.262 4.320 0.114 0.000 0.208 225 K C 2.104 178.686 176.600 -0.031 0.000 1.048 225 K CA 1.488 57.736 56.287 -0.066 0.000 0.929 225 K CB -0.407 31.949 32.500 -0.240 0.000 0.713 225 K HN 0.406 nan 8.250 nan 0.000 0.439 226 G N 0.254 109.005 108.800 -0.082 0.000 2.430 226 G HA2 -0.160 3.869 3.960 0.114 0.000 0.216 226 G HA3 -0.160 3.869 3.960 0.114 0.000 0.216 226 G C 1.423 176.229 174.900 -0.157 0.000 1.146 226 G CA 0.812 45.857 45.100 -0.091 0.000 0.793 226 G HN 0.186 nan 8.290 nan 0.000 0.537 227 T N 1.187 115.593 114.554 -0.248 0.000 2.624 227 T HA -0.175 4.243 4.350 0.114 0.000 0.268 227 T C 1.780 176.144 174.700 -0.559 0.000 1.041 227 T CA 1.290 63.096 62.100 -0.491 0.000 1.159 227 T CB -0.388 68.087 68.868 -0.655 0.000 0.863 227 T HN 0.290 nan 8.240 nan 0.000 0.434 228 F N 0.670 120.563 119.950 -0.095 0.000 2.797 228 F HA 0.420 5.022 4.527 0.124 0.000 0.302 228 F C 2.185 177.969 175.800 -0.027 0.000 1.130 228 F CA -0.239 57.719 58.000 -0.070 0.000 1.387 228 F CB -0.248 38.690 39.000 -0.104 0.000 1.107 228 F HN 0.119 nan 8.300 nan 0.000 0.577 229 A N 0.362 123.240 122.820 0.097 0.000 1.902 229 A HA -0.204 4.185 4.320 0.114 0.000 0.217 229 A C 2.366 180.005 177.584 0.091 0.000 1.181 229 A CA 2.275 54.378 52.037 0.110 0.000 0.623 229 A CB -1.223 17.818 19.000 0.068 0.000 0.818 229 A HN 0.391 nan 8.150 nan 0.000 0.443 230 T N -1.821 112.763 114.554 0.050 0.000 2.904 230 T HA 0.022 4.440 4.350 0.114 0.000 0.267 230 T C 1.832 176.584 174.700 0.088 0.000 1.059 230 T CA 1.187 63.316 62.100 0.047 0.000 1.137 230 T CB -0.434 68.443 68.868 0.015 0.000 0.879 230 T HN 0.276 nan 8.240 nan 0.000 0.467 231 L N 0.938 122.244 121.223 0.137 0.000 2.056 231 L HA -0.058 4.351 4.340 0.114 0.000 0.207 231 L C 3.191 180.223 176.870 0.270 0.000 1.078 231 L CA 1.308 56.287 54.840 0.232 0.000 0.749 231 L CB -0.689 41.552 42.059 0.304 0.000 0.901 231 L HN 0.367 nan 8.230 nan 0.000 0.433 232 S N -0.040 115.785 115.700 0.209 0.000 2.365 232 S HA -0.242 4.297 4.470 0.114 0.000 0.225 232 S C 1.774 176.454 174.600 0.133 0.000 1.039 232 S CA 1.810 60.142 58.200 0.221 0.000 1.033 232 S CB -0.125 63.217 63.200 0.236 0.000 0.887 232 S HN 0.473 nan 8.310 nan 0.000 0.447 233 E N 0.306 120.552 120.200 0.076 0.000 2.106 233 E HA -0.121 4.297 4.350 0.114 0.000 0.192 233 E C 2.134 178.717 176.600 -0.028 0.000 0.984 233 E CA 1.099 57.501 56.400 0.002 0.000 0.806 233 E CB -0.284 29.430 29.700 0.023 0.000 0.750 233 E HN 0.446 nan 8.360 nan 0.000 0.458 234 L N 0.739 121.971 121.223 0.013 0.000 1.976 234 L HA -0.192 4.216 4.340 0.114 0.000 0.209 234 L C 2.123 178.936 176.870 -0.096 0.000 1.071 234 L CA 1.981 56.793 54.840 -0.047 0.000 0.746 234 L CB -0.352 41.681 42.059 -0.043 0.000 0.890 234 L HN 0.050 nan 8.230 nan 0.000 0.432 235 H N -1.747 117.325 119.070 0.004 0.000 2.390 235 H HA -0.226 4.398 4.556 0.113 0.000 0.298 235 H C 2.358 177.647 175.328 -0.065 0.000 1.106 235 H CA 1.908 58.002 56.048 0.076 0.000 1.297 235 H CB -0.690 29.315 29.762 0.406 0.000 1.375 235 H HN 0.587 nan 8.280 nan 0.000 0.509 236 C N 0.593 119.726 119.300 -0.277 0.000 2.762 236 C HA -0.118 4.410 4.460 0.114 0.000 0.288 236 C C 2.261 177.067 174.990 -0.307 0.000 1.272 236 C CA 1.346 59.961 59.018 -0.672 0.000 1.729 236 C CB -0.543 26.402 27.740 -1.325 0.000 2.135 236 C HN 0.586 nan 8.230 nan 0.000 0.482 237 D N -0.170 120.090 120.400 -0.232 0.000 2.194 237 D HA -0.066 4.642 4.640 0.114 0.000 0.204 237 D C 2.011 178.166 176.300 -0.242 0.000 0.964 237 D CA 1.252 55.186 54.000 -0.110 0.000 0.846 237 D CB -0.362 40.455 40.800 0.029 0.000 0.962 237 D HN 0.685 nan 8.370 nan 0.000 0.490 238 K N 0.058 120.276 120.400 -0.302 0.000 2.350 238 K HA 0.161 4.549 4.320 0.114 0.000 0.196 238 K C 1.852 178.122 176.600 -0.551 0.000 1.084 238 K CA 0.133 56.208 56.287 -0.353 0.000 0.967 238 K CB 0.284 32.684 32.500 -0.166 0.000 0.950 238 K HN -0.033 nan 8.250 nan 0.000 0.512 239 L N 0.148 121.097 121.223 -0.457 0.000 2.354 239 L HA 0.100 4.509 4.340 0.114 0.000 0.212 239 L C 0.011 176.751 176.870 -0.217 0.000 1.091 239 L CA 0.112 54.774 54.840 -0.296 0.000 0.828 239 L CB -0.341 41.572 42.059 -0.243 0.000 0.973 239 L HN 0.362 nan 8.230 nan 0.000 0.461 240 H N -1.276 117.824 119.070 0.049 0.000 2.839 240 H HA -0.104 4.519 4.556 0.112 0.000 0.298 240 H C -0.150 175.293 175.328 0.192 0.000 1.224 240 H CA 0.174 56.288 56.048 0.110 0.000 1.144 240 H CB -2.335 27.493 29.762 0.111 0.000 1.372 240 H HN 0.083 nan 8.280 nan 0.000 0.408 241 V N 1.747 121.760 119.914 0.165 0.000 2.408 241 V HA 0.028 4.216 4.120 0.114 0.000 0.267 241 V C 1.058 177.163 176.094 0.018 0.000 1.047 241 V CA -0.375 61.873 62.300 -0.087 0.000 0.937 241 V CB 1.555 33.194 31.823 -0.306 0.000 0.999 241 V HN 0.272 nan 8.190 nan 0.000 0.472 242 D N 8.330 128.733 120.400 0.005 0.000 2.417 242 D HA 0.099 4.808 4.640 0.114 0.000 0.250 242 D C -1.327 174.678 176.300 -0.493 0.000 1.166 242 D CA -1.820 52.112 54.000 -0.113 0.000 0.881 242 D CB 1.715 42.523 40.800 0.012 0.000 1.164 242 D HN 0.228 nan 8.370 nan 0.000 0.467 243 P HA -0.171 nan 4.420 nan 0.000 0.220 243 P C 0.979 177.923 177.300 -0.594 0.000 1.144 243 P CA 0.817 63.372 63.100 -0.909 0.000 0.800 243 P CB 0.284 31.618 31.700 -0.609 0.000 0.772 244 E N 0.727 120.720 120.200 -0.344 0.000 2.160 244 E HA -0.204 4.214 4.350 0.114 0.000 0.195 244 E C 1.553 178.028 176.600 -0.209 0.000 0.991 244 E CA 1.530 57.816 56.400 -0.190 0.000 0.810 244 E CB -1.167 28.476 29.700 -0.094 0.000 0.742 244 E HN 0.287 nan 8.360 nan 0.000 0.466 245 N N -1.022 117.490 118.700 -0.312 0.000 2.223 245 N HA -0.123 4.686 4.740 0.114 0.000 0.185 245 N C 1.133 176.540 175.510 -0.171 0.000 1.016 245 N CA 1.225 54.131 53.050 -0.240 0.000 0.863 245 N CB -0.201 38.122 38.487 -0.274 0.000 0.983 245 N HN 0.162 nan 8.380 nan 0.000 0.429 246 F N 1.083 120.973 119.950 -0.101 0.000 2.186 246 F HA -0.011 4.577 4.527 0.102 0.000 0.299 246 F C 2.116 177.868 175.800 -0.081 0.000 1.090 246 F CA 0.779 58.713 58.000 -0.110 0.000 1.307 246 F CB -0.564 38.341 39.000 -0.158 0.000 1.019 246 F HN -0.013 nan 8.300 nan 0.000 0.489 247 R N 0.232 120.766 120.500 0.057 0.000 2.073 247 R HA -0.042 4.367 4.340 0.114 0.000 0.229 247 R C 2.238 178.517 176.300 -0.034 0.000 1.120 247 R CA 1.069 57.176 56.100 0.012 0.000 0.967 247 R CB -0.753 29.538 30.300 -0.015 0.000 0.862 247 R HN 0.312 nan 8.270 nan 0.000 0.436 248 L N 0.633 121.794 121.223 -0.104 0.000 1.994 248 L HA -0.198 4.211 4.340 0.114 0.000 0.208 248 L C 2.485 179.310 176.870 -0.075 0.000 1.071 248 L CA 0.875 55.589 54.840 -0.210 0.000 0.745 248 L CB -0.531 41.288 42.059 -0.399 0.000 0.892 248 L HN 0.163 nan 8.230 nan 0.000 0.431 249 L N 0.507 121.719 121.223 -0.019 0.000 2.043 249 L HA -0.151 4.257 4.340 0.114 0.000 0.212 249 L C 2.361 179.238 176.870 0.013 0.000 1.075 249 L CA 2.223 57.076 54.840 0.021 0.000 0.752 249 L CB -1.081 41.016 42.059 0.062 0.000 0.891 249 L HN 0.182 nan 8.230 nan 0.000 0.432 250 G N -1.150 107.670 108.800 0.033 0.000 2.422 250 G HA2 -0.296 3.733 3.960 0.114 0.000 0.218 250 G HA3 -0.296 3.733 3.960 0.114 0.000 0.218 250 G C 1.473 176.402 174.900 0.048 0.000 1.146 250 G CA 0.782 45.910 45.100 0.046 0.000 0.769 250 G HN 0.434 nan 8.290 nan 0.000 0.547 251 N N 0.387 119.113 118.700 0.043 0.000 2.106 251 N HA -0.096 4.713 4.740 0.114 0.000 0.188 251 N C 2.427 177.971 175.510 0.057 0.000 1.029 251 N CA 1.150 54.236 53.050 0.061 0.000 0.848 251 N CB -0.592 37.929 38.487 0.057 0.000 1.007 251 N HN 0.173 nan 8.380 nan 0.000 0.423 252 V N 1.629 121.577 119.914 0.058 0.000 2.287 252 V HA -0.211 3.977 4.120 0.114 0.000 0.248 252 V C 2.426 178.512 176.094 -0.014 0.000 1.053 252 V CA 1.202 63.528 62.300 0.043 0.000 1.027 252 V CB -0.642 31.219 31.823 0.064 0.000 0.646 252 V HN 0.209 nan 8.190 nan 0.000 0.447 253 L N 0.145 121.346 121.223 -0.037 0.000 2.043 253 L HA -0.159 4.250 4.340 0.114 0.000 0.212 253 L C 2.360 179.172 176.870 -0.097 0.000 1.075 253 L CA 1.913 56.701 54.840 -0.086 0.000 0.752 253 L CB -0.576 41.395 42.059 -0.146 0.000 0.891 253 L HN 0.156 nan 8.230 nan 0.000 0.432 254 V N -1.454 118.436 119.914 -0.040 0.000 2.407 254 V HA -0.351 3.838 4.120 0.114 0.000 0.248 254 V C 2.640 178.630 176.094 -0.174 0.000 1.055 254 V CA 1.774 64.043 62.300 -0.051 0.000 1.049 254 V CB -0.884 31.027 31.823 0.147 0.000 0.662 254 V HN 0.635 nan 8.190 nan 0.000 0.455 255 C N -0.665 118.590 119.300 -0.074 0.000 2.432 255 C HA -0.113 4.415 4.460 0.114 0.000 0.277 255 C C 2.764 177.700 174.990 -0.090 0.000 1.249 255 C CA 1.029 60.010 59.018 -0.062 0.000 1.725 255 C CB -0.767 26.958 27.740 -0.025 0.000 2.028 255 C HN 0.443 nan 8.230 nan 0.000 0.477 256 V N 1.001 120.860 119.914 -0.090 0.000 2.343 256 V HA -0.215 3.974 4.120 0.114 0.000 0.247 256 V C 2.317 178.322 176.094 -0.149 0.000 1.051 256 V CA 1.854 64.123 62.300 -0.053 0.000 1.036 256 V CB -0.650 31.130 31.823 -0.072 0.000 0.654 256 V HN 0.547 nan 8.190 nan 0.000 0.451 257 L N 0.079 121.105 121.223 -0.328 0.000 2.042 257 L HA -0.184 4.225 4.340 0.114 0.000 0.210 257 L C 2.728 179.289 176.870 -0.515 0.000 1.076 257 L CA 1.717 56.292 54.840 -0.441 0.000 0.749 257 L CB -0.861 40.697 42.059 -0.834 0.000 0.893 257 L HN 0.372 nan 8.230 nan 0.000 0.432 258 A N -1.180 121.197 122.820 -0.740 0.000 1.898 258 A HA -0.255 4.134 4.320 0.114 0.000 0.216 258 A C 2.246 179.825 177.584 -0.009 0.000 1.181 258 A CA 1.463 53.295 52.037 -0.341 0.000 0.620 258 A CB -0.980 17.938 19.000 -0.137 0.000 0.819 258 A HN 0.495 nan 8.150 nan 0.000 0.442 259 H N -1.614 117.404 119.070 -0.087 0.000 2.353 259 H HA -0.226 4.402 4.556 0.119 0.000 0.298 259 H C 2.151 177.442 175.328 -0.061 0.000 1.103 259 H CA 2.199 58.222 56.048 -0.043 0.000 1.293 259 H CB 0.064 29.812 29.762 -0.023 0.000 1.372 259 H HN 0.646 nan 8.280 nan 0.000 0.501 260 H N -0.926 117.976 119.070 -0.281 0.000 2.307 260 H HA -0.038 4.586 4.556 0.113 0.000 0.303 260 H C 1.726 176.691 175.328 -0.606 0.000 1.073 260 H CA 1.657 57.387 56.048 -0.530 0.000 1.338 260 H CB -0.310 28.991 29.762 -0.767 0.000 1.389 260 H HN 0.288 nan 8.280 nan 0.000 0.503 261 F N -0.015 119.954 119.950 0.031 0.000 2.789 261 F HA 0.180 4.772 4.527 0.109 0.000 0.300 261 F C 1.920 177.755 175.800 0.059 0.000 1.132 261 F CA 0.394 58.426 58.000 0.053 0.000 1.404 261 F CB -0.150 38.920 39.000 0.117 0.000 1.114 261 F HN 0.336 nan 8.300 nan 0.000 0.584 262 G N 1.002 109.884 108.800 0.136 0.000 2.634 262 G HA2 -0.486 3.543 3.960 0.114 0.000 0.309 262 G HA3 -0.486 3.543 3.960 0.114 0.000 0.309 262 G C 1.086 176.102 174.900 0.195 0.000 1.265 262 G CA 0.821 45.994 45.100 0.122 0.000 0.998 262 G HN 0.237 nan 8.290 nan 0.000 0.551 263 K N 0.476 120.961 120.400 0.142 0.000 2.211 263 K HA 0.009 4.398 4.320 0.114 0.000 0.204 263 K C 2.406 179.094 176.600 0.146 0.000 1.047 263 K CA 1.969 58.330 56.287 0.124 0.000 0.935 263 K CB -0.183 32.366 32.500 0.082 0.000 0.728 263 K HN 0.549 nan 8.250 nan 0.000 0.452 264 E N -1.087 119.229 120.200 0.193 0.000 2.274 264 E HA -0.120 4.298 4.350 0.114 0.000 0.194 264 E C -0.420 176.305 176.600 0.208 0.000 0.996 264 E CA 0.174 56.691 56.400 0.195 0.000 0.840 264 E CB 0.102 29.953 29.700 0.251 0.000 0.772 264 E HN 0.176 nan 8.360 nan 0.000 0.491 265 F N 2.495 122.510 119.950 0.108 0.000 2.541 265 F HA 0.093 4.692 4.527 0.119 0.000 0.351 265 F C 0.337 176.173 175.800 0.059 0.000 1.209 265 F CA -0.488 57.548 58.000 0.061 0.000 1.277 265 F CB -0.173 38.888 39.000 0.102 0.000 1.632 265 F HN -0.208 nan 8.300 nan 0.000 0.619 266 T N 2.086 116.570 114.554 -0.117 0.000 2.748 266 T HA 0.174 4.593 4.350 0.114 0.000 0.304 266 T C -1.623 172.979 174.700 -0.164 0.000 1.041 266 T CA -1.266 60.779 62.100 -0.092 0.000 1.033 266 T CB 0.924 69.759 68.868 -0.054 0.000 0.995 266 T HN 0.218 nan 8.240 nan 0.000 0.536 267 P HA -0.014 nan 4.420 nan 0.000 0.215 267 P C -1.478 175.765 177.300 -0.095 0.000 1.157 267 P CA 1.263 64.327 63.100 -0.061 0.000 0.874 267 P CB -1.169 30.522 31.700 -0.014 0.000 0.790 268 P HA -0.110 nan 4.420 nan 0.000 0.216 268 P C 1.573 178.811 177.300 -0.104 0.000 1.150 268 P CA 1.089 64.145 63.100 -0.073 0.000 0.837 268 P CB -0.405 31.264 31.700 -0.052 0.000 0.786 269 V N -0.377 119.427 119.914 -0.184 0.000 2.548 269 V HA -0.212 3.977 4.120 0.114 0.000 0.249 269 V C 2.649 178.578 176.094 -0.275 0.000 1.055 269 V CA 1.602 63.776 62.300 -0.210 0.000 1.065 269 V CB -1.053 30.600 31.823 -0.284 0.000 0.681 269 V HN 0.189 nan 8.190 nan 0.000 0.462 270 Q N 0.194 119.701 119.800 -0.487 0.000 2.046 270 Q HA -0.189 4.220 4.340 0.114 0.000 0.200 270 Q C 2.292 178.292 176.000 -0.000 0.000 0.975 270 Q CA 1.934 57.536 55.803 -0.335 0.000 0.836 270 Q CB -0.250 28.392 28.738 -0.160 0.000 0.896 270 Q HN 0.595 nan 8.270 nan 0.000 0.428 271 A N 1.031 123.834 122.820 -0.027 0.000 1.883 271 A HA -0.163 4.226 4.320 0.114 0.000 0.217 271 A C 2.330 179.926 177.584 0.020 0.000 1.186 271 A CA 1.887 53.931 52.037 0.013 0.000 0.624 271 A CB -1.115 17.882 19.000 -0.005 0.000 0.822 271 A HN 0.583 nan 8.150 nan 0.000 0.444 272 A N -1.530 121.287 122.820 -0.006 0.000 1.908 272 A HA -0.143 4.246 4.320 0.114 0.000 0.218 272 A C 2.111 179.651 177.584 -0.073 0.000 1.181 272 A CA 1.730 53.733 52.037 -0.056 0.000 0.627 272 A CB -0.837 18.100 19.000 -0.106 0.000 0.818 272 A HN 0.610 nan 8.150 nan 0.000 0.445 273 Y N -0.154 120.164 120.300 0.029 0.000 2.263 273 Y HA -0.171 4.446 4.550 0.112 0.000 0.292 273 Y C 2.831 178.797 175.900 0.110 0.000 1.130 273 Y CA 1.546 59.714 58.100 0.113 0.000 1.179 273 Y CB -0.068 38.541 38.460 0.249 0.000 0.998 273 Y HN 0.293 nan 8.280 nan 0.000 0.532 274 Q N 0.574 120.505 119.800 0.218 0.000 2.135 274 Q HA -0.215 4.193 4.340 0.114 0.000 0.204 274 Q C 2.051 178.106 176.000 0.091 0.000 0.981 274 Q CA 1.438 57.332 55.803 0.152 0.000 0.856 274 Q CB -0.302 28.504 28.738 0.114 0.000 0.902 274 Q HN 0.495 nan 8.270 nan 0.000 0.425 275 K N -0.155 120.275 120.400 0.049 0.000 2.026 275 K HA -0.091 4.297 4.320 0.114 0.000 0.208 275 K C 2.182 178.769 176.600 -0.022 0.000 1.048 275 K CA 1.183 57.472 56.287 0.003 0.000 0.929 275 K CB -0.003 32.483 32.500 -0.023 0.000 0.713 275 K HN -0.009 nan 8.250 nan 0.000 0.439 276 V N 0.606 120.500 119.914 -0.034 0.000 2.358 276 V HA -0.197 3.991 4.120 0.114 0.000 0.246 276 V C 2.151 178.241 176.094 -0.007 0.000 1.047 276 V CA 1.368 63.623 62.300 -0.075 0.000 1.035 276 V CB -0.144 31.578 31.823 -0.168 0.000 0.658 276 V HN 0.128 nan 8.190 nan 0.000 0.452 277 V N -0.106 119.880 119.914 0.119 0.000 2.515 277 V HA -0.191 3.997 4.120 0.114 0.000 0.250 277 V C 2.561 178.695 176.094 0.067 0.000 1.058 277 V CA 1.854 64.260 62.300 0.176 0.000 1.064 277 V CB -0.373 31.587 31.823 0.229 0.000 0.675 277 V HN 0.552 nan 8.190 nan 0.000 0.461 278 A N -0.105 122.738 122.820 0.039 0.000 1.872 278 A HA -0.010 4.378 4.320 0.114 0.000 0.214 278 A C 2.394 179.957 177.584 -0.034 0.000 1.187 278 A CA 1.684 53.727 52.037 0.010 0.000 0.614 278 A CB -1.237 17.772 19.000 0.014 0.000 0.826 278 A HN 0.513 nan 8.150 nan 0.000 0.442 279 G N -0.260 108.505 108.800 -0.058 0.000 2.446 279 G HA2 -0.180 3.849 3.960 0.114 0.000 0.217 279 G HA3 -0.180 3.849 3.960 0.114 0.000 0.217 279 G C 1.503 176.315 174.900 -0.146 0.000 1.168 279 G CA 1.516 46.555 45.100 -0.101 0.000 0.771 279 G HN 0.352 nan 8.290 nan 0.000 0.551 280 V N 1.515 121.310 119.914 -0.198 0.000 2.427 280 V HA -0.087 4.101 4.120 0.114 0.000 0.248 280 V C 3.295 179.167 176.094 -0.369 0.000 1.051 280 V CA 1.879 63.947 62.300 -0.386 0.000 1.048 280 V CB -0.908 30.653 31.823 -0.438 0.000 0.666 280 V HN 0.485 nan 8.190 nan 0.000 0.456 281 A N 0.669 123.388 122.820 -0.168 0.000 1.933 281 A HA -0.210 4.179 4.320 0.114 0.000 0.218 281 A C 2.089 179.634 177.584 -0.065 0.000 1.175 281 A CA 2.004 53.994 52.037 -0.079 0.000 0.628 281 A CB -0.605 18.426 19.000 0.052 0.000 0.814 281 A HN 0.593 nan 8.150 nan 0.000 0.444 282 N N 0.618 119.282 118.700 -0.061 0.000 2.106 282 N HA -0.074 4.734 4.740 0.114 0.000 0.188 282 N C 1.932 177.446 175.510 0.006 0.000 1.029 282 N CA 1.598 54.641 53.050 -0.011 0.000 0.848 282 N CB -0.749 37.734 38.487 -0.007 0.000 1.007 282 N HN 0.440 nan 8.380 nan 0.000 0.423 283 A N 1.376 124.156 122.820 -0.067 0.000 1.892 283 A HA -0.108 4.281 4.320 0.114 0.000 0.218 283 A C 2.358 179.941 177.584 -0.002 0.000 1.188 283 A CA 1.193 53.214 52.037 -0.027 0.000 0.631 283 A CB -0.918 18.063 19.000 -0.031 0.000 0.822 283 A HN 0.242 nan 8.150 nan 0.000 0.447 284 L N -1.170 119.913 121.223 -0.233 0.000 2.201 284 L HA -0.120 4.289 4.340 0.114 0.000 0.212 284 L C 2.841 179.736 176.870 0.041 0.000 1.105 284 L CA 0.884 55.529 54.840 -0.324 0.000 0.775 284 L CB -0.264 41.109 42.059 -1.142 0.000 0.913 284 L HN 0.443 nan 8.230 nan 0.000 0.440 285 A N -1.907 120.965 122.820 0.086 0.000 2.132 285 A HA -0.154 4.234 4.320 0.114 0.000 0.213 285 A C 2.133 179.853 177.584 0.226 0.000 1.154 285 A CA 0.388 52.460 52.037 0.059 0.000 0.753 285 A CB -0.680 18.320 19.000 0.002 0.000 0.826 285 A HN 0.419 nan 8.150 nan 0.000 0.469 286 H N 0.567 119.734 119.070 0.161 0.000 2.319 286 H HA -0.084 4.539 4.556 0.112 0.000 0.299 286 H C 0.638 176.088 175.328 0.204 0.000 1.092 286 H CA 1.670 57.805 56.048 0.145 0.000 1.302 286 H CB 0.210 30.021 29.762 0.081 0.000 1.373 286 H HN 0.168 nan 8.280 nan 0.000 0.497 287 K N 0.622 121.134 120.400 0.186 0.000 2.458 287 K HA 0.029 4.417 4.320 0.114 0.000 0.194 287 K C -0.350 176.389 176.600 0.231 0.000 1.024 287 K CA -0.126 56.250 56.287 0.149 0.000 1.108 287 K CB -0.764 31.828 32.500 0.154 0.000 0.846 287 K HN 0.347 nan 8.250 nan 0.000 0.518 288 Y N 0.977 121.328 120.300 0.085 0.000 2.336 288 Y HA 0.072 4.691 4.550 0.115 0.000 0.331 288 Y C 1.165 177.108 175.900 0.071 0.000 1.211 288 Y CA -0.228 57.911 58.100 0.065 0.000 1.346 288 Y CB 0.610 39.089 38.460 0.032 0.000 1.271 288 Y HN 0.279 nan 8.280 nan 0.000 0.538 289 H N 0.000 119.141 119.070 0.117 0.000 2.539 289 H HA 0.000 4.625 4.556 0.116 0.000 0.296 289 H CA 0.000 56.086 56.048 0.062 0.000 1.023 289 H CB 0.000 29.772 29.762 0.017 0.000 1.292 289 H HN 0.000 nan 8.280 nan 0.000 0.496