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 3i5c_1_A DATA FIRST_RESID 142 DATA SEQUENCE RMKQLEDKVE ELLSKNYHLE NEVARLKKLV NSDGLTGLSN RRHFDEYLEM DATA SEQUENCE EWRRSLREQS QLSLLMIDVD YFKSYNDTFG HVAGDEALRQ VAGAIREGCS DATA SEQUENCE RSSDLAARYG GEEFAMVLPG TSPGGARLLA EKVRRTVESL QISHDQPRPG DATA SEQUENCE SHLTVSIGVS TLVPGGGGQT FRVLIEMADQ ALYQAKNNGR NQVGLM 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 142 R HA 0.000 nan 4.340 nan 0.000 0.208 142 R C 0.000 176.301 176.300 0.002 0.000 0.893 142 R CA 0.000 56.101 56.100 0.002 0.000 0.921 142 R CB 0.000 30.301 30.300 0.001 0.000 0.687 143 M N 1.458 121.059 119.600 0.002 0.000 2.539 143 M HA -0.113 4.367 4.480 -0.001 0.000 0.261 143 M C 1.605 177.906 176.300 0.002 0.000 1.069 143 M CA 1.748 57.049 55.300 0.002 0.000 1.081 143 M CB -0.735 31.865 32.600 0.001 0.000 1.412 143 M HN 0.407 nan 8.290 nan 0.000 0.482 144 K N -0.736 119.665 120.400 0.002 0.000 2.262 144 K HA -0.015 4.304 4.320 -0.001 0.000 0.200 144 K C 1.689 178.291 176.600 0.002 0.000 1.049 144 K CA 0.811 57.099 56.287 0.001 0.000 0.979 144 K CB -0.153 32.347 32.500 0.001 0.000 0.773 144 K HN 0.083 nan 8.250 nan 0.000 0.474 145 Q N 0.586 120.388 119.800 0.003 0.000 2.187 145 Q HA 0.106 4.445 4.340 -0.001 0.000 0.199 145 Q C 2.049 178.051 176.000 0.004 0.000 0.957 145 Q CA 0.996 56.801 55.803 0.003 0.000 0.857 145 Q CB -0.026 28.714 28.738 0.003 0.000 0.929 145 Q HN 0.386 nan 8.270 nan 0.000 0.453 146 L N 0.370 121.595 121.223 0.004 0.000 2.156 146 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 146 L C 2.097 178.970 176.870 0.005 0.000 1.095 146 L CA 0.934 55.776 54.840 0.004 0.000 0.770 146 L CB -0.063 41.998 42.059 0.004 0.000 0.914 146 L HN 0.207 nan 8.230 nan 0.000 0.439 147 E N -0.309 119.893 120.200 0.004 0.000 2.107 147 E HA -0.196 4.154 4.350 -0.001 0.000 0.191 147 E C 1.559 178.161 176.600 0.004 0.000 0.982 147 E CA 1.031 57.432 56.400 0.003 0.000 0.809 147 E CB 0.121 29.822 29.700 0.002 0.000 0.756 147 E HN 0.428 nan 8.360 nan 0.000 0.459 148 D N 0.438 120.840 120.400 0.004 0.000 2.103 148 D HA -0.127 4.512 4.640 -0.001 0.000 0.199 148 D C 1.842 178.147 176.300 0.008 0.000 0.978 148 D CA 0.942 54.945 54.000 0.005 0.000 0.829 148 D CB -0.071 40.732 40.800 0.005 0.000 0.981 148 D HN -0.091 nan 8.370 nan 0.000 0.464 149 K N 0.901 121.306 120.400 0.008 0.000 2.063 149 K HA -0.084 4.235 4.320 -0.001 0.000 0.208 149 K C 1.899 178.507 176.600 0.013 0.000 1.048 149 K CA 0.753 57.047 56.287 0.011 0.000 0.928 149 K CB -0.562 31.944 32.500 0.009 0.000 0.713 149 K HN -0.054 nan 8.250 nan 0.000 0.442 150 V N 0.804 120.725 119.914 0.011 0.000 2.343 150 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 150 V C 2.332 178.434 176.094 0.014 0.000 1.051 150 V CA 2.188 64.495 62.300 0.012 0.000 1.036 150 V CB -0.505 31.323 31.823 0.009 0.000 0.654 150 V HN 0.487 nan 8.190 nan 0.000 0.451 151 E N 0.615 120.821 120.200 0.010 0.000 2.058 151 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 151 E C 2.129 178.740 176.600 0.019 0.000 0.997 151 E CA 1.933 58.339 56.400 0.009 0.000 0.801 151 E CB -0.317 29.385 29.700 0.004 0.000 0.746 151 E HN 0.633 nan 8.360 nan 0.000 0.450 152 E N -0.278 119.935 120.200 0.022 0.000 2.097 152 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 152 E C 2.135 178.762 176.600 0.044 0.000 1.000 152 E CA 1.432 57.851 56.400 0.032 0.000 0.804 152 E CB -0.159 29.556 29.700 0.025 0.000 0.740 152 E HN 0.350 nan 8.360 nan 0.000 0.454 153 L N 0.168 121.412 121.223 0.036 0.000 2.156 153 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 153 L C 2.257 179.157 176.870 0.051 0.000 1.095 153 L CA 0.094 54.959 54.840 0.041 0.000 0.770 153 L CB -0.200 41.877 42.059 0.030 0.000 0.914 153 L HN 0.178 nan 8.230 nan 0.000 0.439 154 L N -0.373 120.875 121.223 0.043 0.000 2.042 154 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 154 L C 2.704 179.617 176.870 0.073 0.000 1.076 154 L CA 1.632 56.499 54.840 0.046 0.000 0.749 154 L CB -1.124 40.947 42.059 0.021 0.000 0.893 154 L HN 0.138 nan 8.230 nan 0.000 0.432 155 S N -0.911 114.834 115.700 0.075 0.000 2.355 155 S HA -0.206 4.263 4.470 -0.001 0.000 0.222 155 S C 1.972 176.718 174.600 0.244 0.000 1.031 155 S CA 1.243 59.519 58.200 0.126 0.000 0.993 155 S CB -0.122 63.154 63.200 0.127 0.000 0.859 155 S HN 0.361 nan 8.310 nan 0.000 0.453 156 K N 1.766 122.274 120.400 0.180 0.000 2.032 156 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 156 K C 2.172 178.865 176.600 0.154 0.000 1.048 156 K CA 1.436 57.826 56.287 0.171 0.000 0.927 156 K CB -0.325 32.232 32.500 0.095 0.000 0.712 156 K HN 0.303 nan 8.250 nan 0.000 0.441 157 N N -0.166 118.601 118.700 0.111 0.000 2.036 157 N HA -0.261 4.478 4.740 -0.001 0.000 0.195 157 N C 1.960 177.516 175.510 0.075 0.000 1.037 157 N CA 1.828 54.925 53.050 0.079 0.000 0.855 157 N CB -0.272 38.254 38.487 0.064 0.000 1.033 157 N HN 0.302 nan 8.380 nan 0.000 0.423 158 Y N 0.985 121.259 120.300 -0.042 0.000 2.128 158 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 158 Y C 2.301 178.115 175.900 -0.144 0.000 1.154 158 Y CA 2.334 60.358 58.100 -0.127 0.000 1.149 158 Y CB -0.702 37.621 38.460 -0.229 0.000 0.976 158 Y HN 0.299 nan 8.280 nan 0.000 0.505 159 H N -0.641 118.510 119.070 0.134 0.000 2.389 159 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 159 H C 2.242 177.542 175.328 -0.046 0.000 1.081 159 H CA 1.792 57.862 56.048 0.036 0.000 1.345 159 H CB -0.264 29.559 29.762 0.103 0.000 1.393 159 H HN 0.318 nan 8.280 nan 0.000 0.520 160 L N 0.419 121.693 121.223 0.085 0.000 2.017 160 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 160 L C 2.411 179.262 176.870 -0.033 0.000 1.073 160 L CA 1.221 56.077 54.840 0.028 0.000 0.745 160 L CB -0.229 41.848 42.059 0.031 0.000 0.894 160 L HN 0.355 nan 8.230 nan 0.000 0.432 161 E N 0.003 120.153 120.200 -0.082 0.000 2.085 161 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 161 E C 1.940 178.448 176.600 -0.153 0.000 0.994 161 E CA 1.092 57.421 56.400 -0.118 0.000 0.801 161 E CB -0.340 29.271 29.700 -0.149 0.000 0.743 161 E HN 0.479 nan 8.360 nan 0.000 0.453 162 N N 1.010 119.570 118.700 -0.233 0.000 2.120 162 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 162 N C 1.805 177.265 175.510 -0.084 0.000 1.024 162 N CA 1.123 54.054 53.050 -0.199 0.000 0.852 162 N CB -0.305 38.032 38.487 -0.250 0.000 1.003 162 N HN 0.151 nan 8.380 nan 0.000 0.424 163 E N 0.553 120.727 120.200 -0.044 0.000 2.106 163 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 163 E C 1.818 178.406 176.600 -0.021 0.000 0.984 163 E CA 0.538 56.930 56.400 -0.014 0.000 0.806 163 E CB -0.210 29.494 29.700 0.007 0.000 0.750 163 E HN 0.045 nan 8.360 nan 0.000 0.458 164 V N 0.571 120.467 119.914 -0.030 0.000 2.343 164 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 164 V C 2.301 178.377 176.094 -0.029 0.000 1.051 164 V CA 1.804 64.089 62.300 -0.026 0.000 1.036 164 V CB -0.787 31.020 31.823 -0.027 0.000 0.654 164 V HN 0.453 nan 8.190 nan 0.000 0.451 165 A N -0.183 122.612 122.820 -0.041 0.000 1.930 165 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 165 A C 2.395 179.963 177.584 -0.027 0.000 1.175 165 A CA 1.806 53.821 52.037 -0.038 0.000 0.627 165 A CB -0.529 18.439 19.000 -0.054 0.000 0.815 165 A HN 0.483 nan 8.150 nan 0.000 0.443 166 R N -0.259 120.226 120.500 -0.026 0.000 2.073 166 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 166 R C 1.934 178.228 176.300 -0.009 0.000 1.134 166 R CA 1.722 57.813 56.100 -0.014 0.000 0.952 166 R CB -0.421 29.873 30.300 -0.009 0.000 0.850 166 R HN 0.504 nan 8.270 nan 0.000 0.433 167 L N 0.650 121.867 121.223 -0.010 0.000 2.093 167 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 167 L C 2.515 179.379 176.870 -0.009 0.000 1.085 167 L CA 1.435 56.270 54.840 -0.008 0.000 0.755 167 L CB -0.300 41.754 42.059 -0.009 0.000 0.904 167 L HN 0.176 nan 8.230 nan 0.000 0.435 168 K N 0.270 120.663 120.400 -0.011 0.000 2.152 168 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 168 K C 2.016 178.612 176.600 -0.007 0.000 1.048 168 K CA 1.341 57.622 56.287 -0.010 0.000 0.933 168 K CB -0.037 32.456 32.500 -0.012 0.000 0.721 168 K HN 0.189 nan 8.250 nan 0.000 0.447 169 K N 0.399 120.795 120.400 -0.005 0.000 2.365 169 K HA -0.012 4.307 4.320 -0.001 0.000 0.199 169 K C 1.466 178.068 176.600 0.005 0.000 1.045 169 K CA 0.649 56.936 56.287 0.000 0.000 0.962 169 K CB 0.218 32.719 32.500 0.001 0.000 0.759 169 K HN 0.102 nan 8.250 nan 0.000 0.469 170 L N 0.096 121.319 121.223 0.000 0.000 2.590 170 L HA 0.109 4.449 4.340 -0.001 0.000 0.227 170 L C 0.225 177.088 176.870 -0.012 0.000 1.099 170 L CA -0.288 54.552 54.840 0.000 0.000 0.872 170 L CB 0.511 42.569 42.059 -0.001 0.000 1.088 170 L HN -0.146 nan 8.230 nan 0.000 0.479 171 V N 1.868 121.772 119.914 -0.016 0.000 2.599 171 V HA -0.077 4.043 4.120 -0.001 0.000 0.300 171 V C 1.023 177.094 176.094 -0.039 0.000 1.034 171 V CA 0.396 62.678 62.300 -0.031 0.000 1.115 171 V CB 0.861 32.671 31.823 -0.022 0.000 0.934 171 V HN 0.362 nan 8.190 nan 0.000 0.485 172 N N 1.827 120.472 118.700 -0.091 0.000 2.325 172 N HA 0.059 4.799 4.740 -0.001 0.000 0.182 172 N C 0.411 175.871 175.510 -0.084 0.000 1.088 172 N CA 0.165 53.129 53.050 -0.145 0.000 0.879 172 N CB 0.459 38.663 38.487 -0.473 0.000 0.983 172 N HN 0.574 nan 8.380 nan 0.000 0.471 173 S N 0.348 116.014 115.700 -0.057 0.000 2.617 173 S HA 0.176 4.646 4.470 -0.001 0.000 0.283 173 S C -0.385 174.219 174.600 0.007 0.000 1.189 173 S CA -0.735 57.454 58.200 -0.018 0.000 1.036 173 S CB 1.978 65.164 63.200 -0.024 0.000 1.014 173 S HN 0.129 nan 8.310 nan 0.000 0.522 174 D N 0.601 121.016 120.400 0.024 0.000 2.277 174 D HA 0.435 5.074 4.640 -0.001 0.000 0.249 174 D C 1.316 177.629 176.300 0.022 0.000 1.134 174 D CA -0.113 53.901 54.000 0.023 0.000 0.863 174 D CB 0.778 41.598 40.800 0.033 0.000 1.143 174 D HN 0.459 nan 8.370 nan 0.000 0.458 175 G N 3.345 112.155 108.800 0.017 0.000 2.514 175 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 175 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 175 G C 1.310 176.227 174.900 0.028 0.000 1.198 175 G CA 0.929 46.040 45.100 0.018 0.000 0.780 175 G HN 0.540 nan 8.290 nan 0.000 0.565 176 L N 1.250 122.495 121.223 0.036 0.000 2.012 176 L HA -0.023 4.316 4.340 -0.001 0.000 0.210 176 L C 2.930 179.834 176.870 0.057 0.000 1.073 176 L CA 3.226 58.095 54.840 0.049 0.000 0.748 176 L CB -0.802 41.292 42.059 0.060 0.000 0.891 176 L HN 0.403 nan 8.230 nan 0.000 0.431 177 T N -4.984 109.612 114.554 0.070 0.000 3.015 177 T HA 0.352 4.702 4.350 -0.001 0.000 0.250 177 T C 1.531 176.266 174.700 0.058 0.000 1.057 177 T CA 0.473 62.624 62.100 0.086 0.000 1.066 177 T CB 0.180 69.153 68.868 0.176 0.000 0.959 177 T HN 0.685 nan 8.240 nan 0.000 0.488 178 G N 1.470 110.297 108.800 0.047 0.000 2.179 178 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.260 178 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.260 178 G C 0.046 174.966 174.900 0.033 0.000 0.977 178 G CA 0.381 45.498 45.100 0.029 0.000 0.641 178 G HN 0.642 nan 8.290 nan 0.000 0.533 179 L N 0.840 122.100 121.223 0.062 0.000 2.479 179 L HA 0.504 4.844 4.340 -0.001 0.000 0.248 179 L C 1.412 178.329 176.870 0.078 0.000 1.205 179 L CA -0.561 54.324 54.840 0.076 0.000 0.817 179 L CB 0.351 42.487 42.059 0.129 0.000 1.162 179 L HN 0.132 nan 8.230 nan 0.000 0.486 180 S N 0.366 116.132 115.700 0.109 0.000 2.563 180 S HA 0.035 4.505 4.470 -0.001 0.000 0.284 180 S C -0.094 174.592 174.600 0.144 0.000 1.331 180 S CA -0.624 57.675 58.200 0.165 0.000 1.047 180 S CB 0.275 63.661 63.200 0.310 0.000 0.859 180 S HN 0.682 nan 8.310 nan 0.000 0.514 181 N N 1.267 120.050 118.700 0.138 0.000 2.405 181 N HA 0.276 5.016 4.740 -0.001 0.000 0.269 181 N C 0.731 176.321 175.510 0.134 0.000 1.249 181 N CA -0.758 52.347 53.050 0.092 0.000 0.974 181 N CB 0.213 38.733 38.487 0.056 0.000 1.204 181 N HN 0.424 nan 8.380 nan 0.000 0.565 182 R N -0.132 120.400 120.500 0.054 0.000 2.092 182 R HA 0.023 4.363 4.340 -0.001 0.000 0.231 182 R C 2.021 178.418 176.300 0.162 0.000 1.119 182 R CA 1.465 57.598 56.100 0.055 0.000 0.970 182 R CB -0.455 29.761 30.300 -0.140 0.000 0.864 182 R HN 0.756 nan 8.270 nan 0.000 0.440 183 R N -1.048 119.521 120.500 0.115 0.000 2.081 183 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 183 R C 1.998 178.396 176.300 0.164 0.000 1.131 183 R CA 1.950 58.121 56.100 0.119 0.000 0.960 183 R CB -0.501 29.850 30.300 0.085 0.000 0.856 183 R HN 0.454 nan 8.270 nan 0.000 0.436 184 H N -0.309 118.818 119.070 0.095 0.000 2.389 184 H HA -0.145 4.410 4.556 -0.001 0.000 0.299 184 H C 1.649 177.058 175.328 0.136 0.000 1.081 184 H CA 1.971 58.073 56.048 0.091 0.000 1.345 184 H CB -0.438 29.364 29.762 0.066 0.000 1.393 184 H HN 0.292 nan 8.280 nan 0.000 0.520 185 F N 1.136 121.075 119.950 -0.019 0.000 2.095 185 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 185 F C 1.823 177.605 175.800 -0.030 0.000 1.104 185 F CA 1.967 59.952 58.000 -0.025 0.000 1.232 185 F CB -0.277 38.781 39.000 0.097 0.000 0.987 185 F HN 0.150 nan 8.300 nan 0.000 0.475 186 D N 0.489 120.914 120.400 0.042 0.000 2.097 186 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 186 D C 2.175 178.270 176.300 -0.341 0.000 0.989 186 D CA 1.734 55.658 54.000 -0.126 0.000 0.827 186 D CB -0.443 40.422 40.800 0.108 0.000 0.966 186 D HN 0.514 nan 8.370 nan 0.000 0.456 187 E N -0.577 119.510 120.200 -0.188 0.000 2.051 187 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 187 E C 2.020 178.462 176.600 -0.262 0.000 0.991 187 E CA 0.677 56.971 56.400 -0.176 0.000 0.799 187 E CB -0.189 29.485 29.700 -0.042 0.000 0.748 187 E HN 0.342 nan 8.360 nan 0.000 0.449 188 Y N 1.091 121.113 120.300 -0.462 0.000 2.145 188 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 188 Y C 2.187 177.827 175.900 -0.433 0.000 1.145 188 Y CA 1.213 59.050 58.100 -0.438 0.000 1.148 188 Y CB -0.145 37.998 38.460 -0.529 0.000 0.981 188 Y HN 0.039 nan 8.280 nan 0.000 0.507 189 L N 0.822 121.724 121.223 -0.534 0.000 2.046 189 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 189 L C 2.311 178.794 176.870 -0.645 0.000 1.077 189 L CA 2.324 56.796 54.840 -0.614 0.000 0.747 189 L CB -1.023 40.514 42.059 -0.871 0.000 0.896 189 L HN 0.425 nan 8.230 nan 0.000 0.432 190 E N -1.042 118.618 120.200 -0.899 0.000 2.058 190 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 190 E C 2.068 178.522 176.600 -0.242 0.000 0.997 190 E CA 1.662 57.647 56.400 -0.690 0.000 0.801 190 E CB -0.040 29.328 29.700 -0.553 0.000 0.746 190 E HN 0.401 nan 8.360 nan 0.000 0.450 191 M N 0.703 120.138 119.600 -0.276 0.000 2.132 191 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 191 M C 2.007 178.183 176.300 -0.207 0.000 1.065 191 M CA 1.271 56.449 55.300 -0.203 0.000 1.122 191 M CB -0.835 31.623 32.600 -0.236 0.000 1.365 191 M HN 0.095 nan 8.290 nan 0.000 0.411 192 E N -0.773 119.235 120.200 -0.320 0.000 2.110 192 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 192 E C 1.872 178.423 176.600 -0.082 0.000 0.988 192 E CA 0.736 56.980 56.400 -0.260 0.000 0.804 192 E CB -0.452 29.047 29.700 -0.334 0.000 0.745 192 E HN 0.643 nan 8.360 nan 0.000 0.458 193 W N 1.993 123.184 121.300 -0.180 0.000 2.335 193 W HA -0.194 4.464 4.660 -0.002 0.000 0.311 193 W C 1.882 178.368 176.519 -0.055 0.000 1.213 193 W CA 1.365 58.667 57.345 -0.071 0.000 1.274 193 W CB -0.225 29.242 29.460 0.012 0.000 1.148 193 W HN 0.034 nan 8.180 nan 0.000 0.498 194 R N -0.130 120.429 120.500 0.099 0.000 2.115 194 R HA -0.140 4.200 4.340 -0.001 0.000 0.230 194 R C 2.502 178.749 176.300 -0.088 0.000 1.111 194 R CA 1.213 57.317 56.100 0.007 0.000 0.976 194 R CB -0.483 29.850 30.300 0.054 0.000 0.870 194 R HN 0.153 nan 8.270 nan 0.000 0.445 195 R N 0.051 120.489 120.500 -0.104 0.000 2.075 195 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 195 R C 2.019 178.233 176.300 -0.143 0.000 1.126 195 R CA 1.619 57.651 56.100 -0.114 0.000 0.963 195 R CB 0.004 30.232 30.300 -0.120 0.000 0.858 195 R HN 0.079 nan 8.270 nan 0.000 0.435 196 S N 1.092 116.676 115.700 -0.194 0.000 2.383 196 S HA -0.122 4.348 4.470 -0.001 0.000 0.227 196 S C 1.684 176.112 174.600 -0.286 0.000 1.026 196 S CA 0.818 58.877 58.200 -0.235 0.000 0.981 196 S CB -0.220 62.809 63.200 -0.285 0.000 0.818 196 S HN 0.237 nan 8.310 nan 0.000 0.472 197 L N 2.467 123.471 121.223 -0.364 0.000 1.989 197 L HA -0.081 4.258 4.340 -0.001 0.000 0.211 197 L C 2.323 179.091 176.870 -0.171 0.000 1.071 197 L CA 1.907 56.562 54.840 -0.309 0.000 0.749 197 L CB -0.679 41.212 42.059 -0.279 0.000 0.890 197 L HN 0.171 nan 8.230 nan 0.000 0.431 198 R N -0.695 119.727 120.500 -0.131 0.000 2.080 198 R HA -0.164 4.175 4.340 -0.001 0.000 0.236 198 R C 1.769 178.019 176.300 -0.083 0.000 1.137 198 R CA 1.816 57.864 56.100 -0.087 0.000 0.943 198 R CB -0.195 30.064 30.300 -0.068 0.000 0.846 198 R HN 0.414 nan 8.270 nan 0.000 0.431 199 E N 0.664 120.808 120.200 -0.094 0.000 2.489 199 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 199 E C -0.023 176.526 176.600 -0.085 0.000 1.057 199 E CA 0.106 56.459 56.400 -0.079 0.000 0.866 199 E CB 0.306 29.961 29.700 -0.074 0.000 0.916 199 E HN 0.284 nan 8.360 nan 0.000 0.500 200 Q N 0.574 120.308 119.800 -0.111 0.000 2.439 200 Q HA -0.162 4.178 4.340 -0.001 0.000 0.325 200 Q C -0.228 175.711 176.000 -0.102 0.000 1.372 200 Q CA 0.880 56.615 55.803 -0.114 0.000 0.909 200 Q CB -2.335 26.354 28.738 -0.082 0.000 1.167 200 Q HN 0.364 nan 8.270 nan 0.000 0.418 201 S N -1.577 114.053 115.700 -0.117 0.000 2.690 201 S HA 0.593 5.062 4.470 -0.001 0.000 0.291 201 S C 0.119 174.658 174.600 -0.102 0.000 1.138 201 S CA -0.923 57.222 58.200 -0.092 0.000 1.013 201 S CB 1.970 65.124 63.200 -0.078 0.000 1.053 201 S HN 0.250 nan 8.310 nan 0.000 0.539 202 Q N 0.529 120.289 119.800 -0.066 0.000 2.288 202 Q HA 0.429 4.769 4.340 -0.001 0.000 0.258 202 Q C -1.206 174.771 176.000 -0.039 0.000 0.957 202 Q CA -0.486 55.286 55.803 -0.051 0.000 0.919 202 Q CB 1.075 29.798 28.738 -0.025 0.000 1.185 202 Q HN 0.561 nan 8.270 nan 0.000 0.408 203 L N 2.302 123.505 121.223 -0.033 0.000 2.298 203 L HA 0.422 4.761 4.340 -0.001 0.000 0.284 203 L C -0.931 175.977 176.870 0.064 0.000 1.013 203 L CA 0.154 55.000 54.840 0.010 0.000 0.824 203 L CB 1.738 43.801 42.059 0.006 0.000 1.221 203 L HN 0.434 nan 8.230 nan 0.000 0.418 204 S N 4.797 120.538 115.700 0.067 0.000 2.638 204 S HA 0.849 5.318 4.470 -0.001 0.000 0.298 204 S C -1.141 173.522 174.600 0.104 0.000 1.111 204 S CA -0.527 57.721 58.200 0.080 0.000 1.027 204 S CB 1.823 65.057 63.200 0.057 0.000 1.064 204 S HN 0.618 nan 8.310 nan 0.000 0.525 205 L N 2.212 123.499 121.223 0.106 0.000 2.455 205 L HA 0.673 5.012 4.340 -0.001 0.000 0.264 205 L C -2.176 174.743 176.870 0.082 0.000 0.968 205 L CA -0.560 54.354 54.840 0.123 0.000 0.827 205 L CB 1.494 43.647 42.059 0.157 0.000 1.317 205 L HN 0.462 nan 8.230 nan 0.000 0.407 206 L N 5.326 126.592 121.223 0.072 0.000 2.313 206 L HA 0.649 4.988 4.340 -0.001 0.000 0.283 206 L C -0.533 176.331 176.870 -0.010 0.000 1.013 206 L CA -0.244 54.615 54.840 0.031 0.000 0.816 206 L CB 1.719 43.794 42.059 0.028 0.000 1.236 206 L HN 0.548 nan 8.230 nan 0.000 0.419 207 M N 5.095 124.668 119.600 -0.045 0.000 2.227 207 M HA 0.519 4.998 4.480 -0.001 0.000 0.335 207 M C -0.754 175.510 176.300 -0.061 0.000 1.053 207 M CA -0.251 54.977 55.300 -0.121 0.000 0.973 207 M CB 1.647 34.150 32.600 -0.163 0.000 1.623 207 M HN 0.366 nan 8.290 nan 0.000 0.434 208 I N 2.629 123.175 120.570 -0.040 0.000 2.439 208 I HA 0.287 4.456 4.170 -0.001 0.000 0.285 208 I C -0.693 175.451 176.117 0.045 0.000 1.021 208 I CA -0.633 60.681 61.300 0.025 0.000 1.091 208 I CB 1.959 40.005 38.000 0.077 0.000 1.242 208 I HN 0.449 nan 8.210 nan 0.000 0.439 209 D N 5.192 125.607 120.400 0.024 0.000 2.163 209 D HA 0.344 4.983 4.640 -0.001 0.000 0.248 209 D C -0.423 175.901 176.300 0.040 0.000 1.035 209 D CA -0.218 53.793 54.000 0.019 0.000 0.872 209 D CB 2.632 43.432 40.800 0.000 0.000 1.183 209 D HN 0.031 nan 8.370 nan 0.000 0.445 210 V N 3.603 123.538 119.914 0.034 0.000 2.408 210 V HA 0.075 4.195 4.120 -0.001 0.000 0.267 210 V C 0.240 176.416 176.094 0.135 0.000 1.047 210 V CA -0.624 61.715 62.300 0.064 0.000 0.937 210 V CB 0.737 32.534 31.823 -0.042 0.000 0.999 210 V HN 0.405 nan 8.190 nan 0.000 0.472 211 D N 4.491 124.973 120.400 0.136 0.000 2.455 211 D HA 0.100 4.739 4.640 -0.001 0.000 0.241 211 D C 0.368 176.844 176.300 0.292 0.000 1.138 211 D CA 0.258 54.306 54.000 0.080 0.000 0.877 211 D CB 0.331 41.185 40.800 0.089 0.000 1.187 211 D HN 0.646 nan 8.370 nan 0.000 0.451 212 Y N -0.420 120.006 120.300 0.209 0.000 3.491 212 Y HA -0.303 4.246 4.550 -0.001 0.000 0.215 212 Y C 1.101 177.242 175.900 0.403 0.000 1.219 212 Y CA -0.147 58.099 58.100 0.243 0.000 1.485 212 Y CB -2.290 36.248 38.460 0.131 0.000 1.450 212 Y HN 0.424 nan 8.280 nan 0.000 0.603 213 F N 0.394 120.508 119.950 0.273 0.000 2.234 213 F HA -0.050 4.476 4.527 -0.001 0.000 0.296 213 F C 2.049 177.980 175.800 0.218 0.000 1.089 213 F CA 1.718 59.860 58.000 0.235 0.000 1.343 213 F CB -0.075 38.993 39.000 0.113 0.000 1.040 213 F HN -0.015 nan 8.300 nan 0.000 0.498 214 K N -0.166 120.353 120.400 0.198 0.000 2.103 214 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 214 K C 2.152 178.756 176.600 0.007 0.000 1.048 214 K CA 1.767 58.094 56.287 0.067 0.000 0.930 214 K CB -0.369 32.193 32.500 0.104 0.000 0.716 214 K HN 0.184 nan 8.250 nan 0.000 0.444 215 S N 0.370 116.141 115.700 0.119 0.000 2.368 215 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 215 S C 1.721 176.360 174.600 0.065 0.000 1.029 215 S CA 0.940 59.205 58.200 0.109 0.000 0.988 215 S CB -0.436 62.888 63.200 0.206 0.000 0.838 215 S HN 0.318 nan 8.310 nan 0.000 0.462 216 Y N 2.918 123.233 120.300 0.025 0.000 2.081 216 Y HA -0.278 4.271 4.550 -0.001 0.000 0.280 216 Y C 2.342 178.079 175.900 -0.272 0.000 1.163 216 Y CA 1.923 59.906 58.100 -0.196 0.000 1.135 216 Y CB -0.539 37.635 38.460 -0.478 0.000 0.970 216 Y HN 0.169 nan 8.280 nan 0.000 0.498 217 N N 0.173 118.669 118.700 -0.339 0.000 2.166 217 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 217 N C 1.455 176.736 175.510 -0.382 0.000 1.019 217 N CA 1.665 54.451 53.050 -0.439 0.000 0.856 217 N CB -0.434 37.691 38.487 -0.603 0.000 0.993 217 N HN 0.581 nan 8.380 nan 0.000 0.426 218 D N -1.652 118.583 120.400 -0.275 0.000 2.103 218 D HA -0.042 4.598 4.640 -0.001 0.000 0.199 218 D C 1.579 177.732 176.300 -0.245 0.000 0.978 218 D CA 1.285 55.170 54.000 -0.192 0.000 0.829 218 D CB -0.104 40.626 40.800 -0.116 0.000 0.981 218 D HN 0.112 nan 8.370 nan 0.000 0.464 219 T N -0.913 113.415 114.554 -0.376 0.000 2.737 219 T HA -0.090 4.260 4.350 -0.001 0.000 0.265 219 T C 1.115 175.388 174.700 -0.711 0.000 1.038 219 T CA 1.050 62.779 62.100 -0.618 0.000 1.144 219 T CB -0.287 68.018 68.868 -0.938 0.000 0.866 219 T HN 0.155 nan 8.240 nan 0.000 0.434 220 F N 0.836 120.546 119.950 -0.398 0.000 2.695 220 F HA 0.473 5.000 4.527 -0.001 0.000 0.303 220 F C 1.527 177.189 175.800 -0.229 0.000 1.091 220 F CA -0.105 57.668 58.000 -0.379 0.000 1.300 220 F CB -0.217 38.379 39.000 -0.673 0.000 1.071 220 F HN 0.315 nan 8.300 nan 0.000 0.578 221 G N 0.028 108.782 108.800 -0.078 0.000 2.712 221 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.686 221 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.686 221 G C 0.313 175.224 174.900 0.019 0.000 1.321 221 G CA -0.439 44.667 45.100 0.010 0.000 0.813 221 G HN 0.347 nan 8.290 nan 0.000 0.599 222 H N -0.130 118.959 119.070 0.031 0.000 2.423 222 H HA -0.049 4.506 4.556 -0.001 0.000 0.297 222 H C 2.811 178.194 175.328 0.093 0.000 1.075 222 H CA 1.694 57.780 56.048 0.064 0.000 1.342 222 H CB 0.123 29.918 29.762 0.054 0.000 1.395 222 H HN 0.287 nan 8.280 nan 0.000 0.530 223 V N 1.318 121.347 119.914 0.192 0.000 2.295 223 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 223 V C 2.837 179.013 176.094 0.137 0.000 1.049 223 V CA 1.654 64.037 62.300 0.139 0.000 1.024 223 V CB -0.887 30.995 31.823 0.099 0.000 0.648 223 V HN 0.468 nan 8.190 nan 0.000 0.447 224 A N 0.356 123.256 122.820 0.133 0.000 1.902 224 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 224 A C 2.438 180.185 177.584 0.271 0.000 1.181 224 A CA 1.962 54.093 52.037 0.158 0.000 0.623 224 A CB -1.306 17.761 19.000 0.111 0.000 0.818 224 A HN 0.531 nan 8.150 nan 0.000 0.443 225 G N -0.136 108.829 108.800 0.274 0.000 2.446 225 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 225 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 225 G C 1.158 176.288 174.900 0.384 0.000 1.168 225 G CA 1.337 46.635 45.100 0.331 0.000 0.771 225 G HN 0.452 nan 8.290 nan 0.000 0.551 226 D N 0.166 120.730 120.400 0.273 0.000 2.144 226 D HA -0.077 4.563 4.640 -0.001 0.000 0.199 226 D C 2.350 178.750 176.300 0.166 0.000 0.984 226 D CA 1.316 55.446 54.000 0.216 0.000 0.834 226 D CB -0.197 40.702 40.800 0.166 0.000 0.955 226 D HN 0.426 nan 8.370 nan 0.000 0.465 227 E N 0.854 121.143 120.200 0.147 0.000 2.106 227 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 227 E C 1.849 178.501 176.600 0.086 0.000 0.984 227 E CA 1.414 57.874 56.400 0.101 0.000 0.806 227 E CB -0.339 29.412 29.700 0.085 0.000 0.750 227 E HN 0.142 nan 8.360 nan 0.000 0.458 228 A N 0.679 123.567 122.820 0.112 0.000 1.908 228 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 228 A C 2.337 179.956 177.584 0.058 0.000 1.181 228 A CA 1.576 53.638 52.037 0.042 0.000 0.627 228 A CB -0.816 18.148 19.000 -0.060 0.000 0.818 228 A HN 0.359 nan 8.150 nan 0.000 0.445 229 L N -1.304 119.997 121.223 0.130 0.000 2.083 229 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 229 L C 2.803 179.746 176.870 0.122 0.000 1.083 229 L CA 1.576 56.500 54.840 0.140 0.000 0.752 229 L CB -0.494 41.645 42.059 0.134 0.000 0.899 229 L HN 0.427 nan 8.230 nan 0.000 0.433 230 R N 0.077 120.627 120.500 0.084 0.000 2.083 230 R HA -0.202 4.138 4.340 -0.001 0.000 0.237 230 R C 2.327 178.621 176.300 -0.011 0.000 1.137 230 R CA 1.728 57.856 56.100 0.045 0.000 0.951 230 R CB -0.099 30.228 30.300 0.045 0.000 0.851 230 R HN 0.464 nan 8.270 nan 0.000 0.434 231 Q N -0.555 119.232 119.800 -0.021 0.000 2.119 231 Q HA -0.095 4.245 4.340 -0.001 0.000 0.201 231 Q C 2.131 178.062 176.000 -0.115 0.000 0.972 231 Q CA 1.363 57.133 55.803 -0.056 0.000 0.847 231 Q CB 0.182 28.894 28.738 -0.043 0.000 0.903 231 Q HN 0.201 nan 8.270 nan 0.000 0.433 232 V N 0.917 120.739 119.914 -0.154 0.000 2.358 232 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 232 V C 2.275 178.084 176.094 -0.474 0.000 1.047 232 V CA 1.768 63.890 62.300 -0.296 0.000 1.035 232 V CB -0.909 30.723 31.823 -0.318 0.000 0.658 232 V HN 0.380 nan 8.190 nan 0.000 0.452 233 A N 0.588 123.127 122.820 -0.469 0.000 1.908 233 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 233 A C 2.418 179.871 177.584 -0.219 0.000 1.181 233 A CA 2.039 53.835 52.037 -0.402 0.000 0.627 233 A CB -1.233 17.703 19.000 -0.105 0.000 0.818 233 A HN 0.536 nan 8.150 nan 0.000 0.445 234 G N -0.608 108.104 108.800 -0.147 0.000 2.418 234 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.217 234 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.217 234 G C 1.729 176.563 174.900 -0.111 0.000 1.158 234 G CA 1.444 46.485 45.100 -0.099 0.000 0.771 234 G HN 0.815 nan 8.290 nan 0.000 0.545 235 A N 0.607 123.341 122.820 -0.142 0.000 1.898 235 A HA 0.083 4.403 4.320 -0.001 0.000 0.216 235 A C 2.396 179.898 177.584 -0.136 0.000 1.181 235 A CA 1.227 53.187 52.037 -0.129 0.000 0.620 235 A CB -0.316 18.602 19.000 -0.137 0.000 0.819 235 A HN 0.375 nan 8.150 nan 0.000 0.442 236 I N 0.032 120.483 120.570 -0.198 0.000 2.179 236 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 236 I C 2.673 178.727 176.117 -0.105 0.000 1.088 236 I CA 1.805 62.998 61.300 -0.177 0.000 1.357 236 I CB -0.279 37.555 38.000 -0.276 0.000 1.051 236 I HN 0.471 nan 8.210 nan 0.000 0.409 237 R N 1.057 121.499 120.500 -0.096 0.000 2.235 237 R HA -0.082 4.257 4.340 -0.001 0.000 0.213 237 R C 1.573 177.847 176.300 -0.043 0.000 1.059 237 R CA 0.993 57.060 56.100 -0.055 0.000 0.997 237 R CB -0.566 29.709 30.300 -0.043 0.000 0.884 237 R HN 0.394 nan 8.270 nan 0.000 0.462 238 E N 0.838 121.006 120.200 -0.052 0.000 2.265 238 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 238 E C 1.816 178.396 176.600 -0.034 0.000 0.996 238 E CA 1.023 57.399 56.400 -0.040 0.000 0.832 238 E CB -0.019 29.654 29.700 -0.045 0.000 0.756 238 E HN 0.678 nan 8.360 nan 0.000 0.491 239 G N 0.563 109.339 108.800 -0.040 0.000 2.650 239 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.214 239 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.214 239 G C 0.571 175.462 174.900 -0.015 0.000 1.136 239 G CA 0.588 45.669 45.100 -0.030 0.000 0.789 239 G HN 0.340 nan 8.290 nan 0.000 0.536 240 C N -2.278 117.016 119.300 -0.011 0.000 2.797 240 C HA 0.864 5.324 4.460 -0.001 0.000 0.306 240 C C 0.724 175.714 174.990 0.001 0.000 1.207 240 C CA -0.415 58.604 59.018 0.001 0.000 1.507 240 C CB 1.844 29.590 27.740 0.011 0.000 2.028 240 C HN -0.024 nan 8.230 nan 0.000 0.475 241 S N -0.580 115.124 115.700 0.006 0.000 2.648 241 S HA 0.204 4.673 4.470 -0.001 0.000 0.270 241 S C 0.490 175.097 174.600 0.012 0.000 1.080 241 S CA -0.350 57.853 58.200 0.005 0.000 1.159 241 S CB -0.037 63.164 63.200 0.002 0.000 1.091 241 S HN 0.805 nan 8.310 nan 0.000 0.605 242 R N 2.261 122.772 120.500 0.018 0.000 2.643 242 R HA 0.183 4.522 4.340 -0.001 0.000 0.270 242 R C 1.501 177.821 176.300 0.033 0.000 1.061 242 R CA 0.523 56.637 56.100 0.025 0.000 1.107 242 R CB 0.345 30.663 30.300 0.030 0.000 0.999 242 R HN 0.389 nan 8.270 nan 0.000 0.460 243 S N 0.322 116.043 115.700 0.035 0.000 2.419 243 S HA -0.187 4.282 4.470 -0.001 0.000 0.235 243 S C 1.613 176.258 174.600 0.075 0.000 1.019 243 S CA 1.579 59.805 58.200 0.044 0.000 0.982 243 S CB -0.154 63.069 63.200 0.040 0.000 0.789 243 S HN 0.713 nan 8.310 nan 0.000 0.490 244 S N 0.411 116.165 115.700 0.090 0.000 2.524 244 S HA 0.175 4.644 4.470 -0.001 0.000 0.216 244 S C 0.061 174.772 174.600 0.185 0.000 0.987 244 S CA -0.393 57.904 58.200 0.160 0.000 0.909 244 S CB -0.352 62.913 63.200 0.109 0.000 0.781 244 S HN 0.364 nan 8.310 nan 0.000 0.521 245 D N 1.923 122.383 120.400 0.099 0.000 2.399 245 D HA 0.488 5.127 4.640 -0.001 0.000 0.241 245 D C -0.634 175.681 176.300 0.026 0.000 1.133 245 D CA 0.100 54.148 54.000 0.080 0.000 0.890 245 D CB 1.224 42.051 40.800 0.046 0.000 1.201 245 D HN 0.267 nan 8.370 nan 0.000 0.432 246 L N 0.968 122.199 121.223 0.013 0.000 2.464 246 L HA 0.601 4.941 4.340 -0.001 0.000 0.266 246 L C -1.460 175.425 176.870 0.026 0.000 0.965 246 L CA -0.564 54.219 54.840 -0.093 0.000 0.833 246 L CB 1.847 43.641 42.059 -0.442 0.000 1.296 246 L HN 0.391 nan 8.230 nan 0.000 0.405 247 A N 3.743 126.582 122.820 0.032 0.000 2.324 247 A HA 1.016 5.335 4.320 -0.001 0.000 0.330 247 A C -0.738 176.918 177.584 0.120 0.000 1.165 247 A CA 0.108 52.193 52.037 0.079 0.000 0.813 247 A CB 1.361 20.383 19.000 0.036 0.000 1.197 247 A HN 1.316 nan 8.150 nan 0.000 0.484 248 A N 1.286 124.203 122.820 0.162 0.000 2.539 248 A HA 0.746 5.065 4.320 -0.001 0.000 0.296 248 A C -0.349 177.338 177.584 0.172 0.000 1.073 248 A CA -0.818 51.317 52.037 0.163 0.000 0.700 248 A CB 1.006 20.119 19.000 0.189 0.000 1.296 248 A HN 0.949 nan 8.150 nan 0.000 0.405 249 R N 1.111 121.672 120.500 0.101 0.000 2.248 249 R HA 0.285 4.625 4.340 -0.001 0.000 0.337 249 R C -0.063 176.150 176.300 -0.145 0.000 1.085 249 R CA 0.057 56.089 56.100 -0.113 0.000 0.934 249 R CB -0.438 29.795 30.300 -0.112 0.000 1.034 249 R HN 0.819 nan 8.270 nan 0.000 0.465 250 Y N 2.983 123.065 120.300 -0.364 0.000 2.365 250 Y HA 0.256 4.805 4.550 -0.002 0.000 0.293 250 Y C 0.817 176.560 175.900 -0.262 0.000 1.119 250 Y CA 1.362 59.240 58.100 -0.371 0.000 1.203 250 Y CB 0.631 38.826 38.460 -0.442 0.000 1.026 250 Y HN 0.648 nan 8.280 nan 0.000 0.549 251 G N -2.107 106.546 108.800 -0.245 0.000 2.706 251 G HA2 0.344 4.304 3.960 -0.001 0.000 0.307 251 G HA3 0.344 4.304 3.960 -0.001 0.000 0.307 251 G C 0.518 175.274 174.900 -0.239 0.000 1.307 251 G CA -0.312 44.644 45.100 -0.240 0.000 0.790 251 G HN 0.155 nan 8.290 nan 0.000 0.503 252 G N -0.043 108.664 108.800 -0.154 0.000 2.446 252 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.217 252 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.217 252 G C 0.898 175.677 174.900 -0.203 0.000 1.168 252 G CA 1.788 46.819 45.100 -0.115 0.000 0.771 252 G HN 0.759 nan 8.290 nan 0.000 0.551 253 E N 0.661 120.727 120.200 -0.223 0.000 2.869 253 E HA 0.232 4.582 4.350 -0.001 0.000 0.207 253 E C -0.546 175.825 176.600 -0.383 0.000 0.986 253 E CA -0.141 56.016 56.400 -0.405 0.000 1.131 253 E CB 0.076 29.632 29.700 -0.239 0.000 1.098 253 E HN 0.494 nan 8.360 nan 0.000 0.459 254 E N 0.308 120.249 120.200 -0.432 0.000 2.288 254 E HA 0.608 4.957 4.350 -0.001 0.000 0.268 254 E C -1.103 175.156 176.600 -0.568 0.000 0.885 254 E CA -0.789 55.426 56.400 -0.309 0.000 0.767 254 E CB 1.646 31.317 29.700 -0.047 0.000 1.220 254 E HN -0.032 nan 8.360 nan 0.000 0.427 255 F N 0.481 120.379 119.950 -0.087 0.000 2.598 255 F HA 0.795 5.321 4.527 -0.001 0.000 0.327 255 F C 0.007 175.707 175.800 -0.167 0.000 1.057 255 F CA -0.783 57.158 58.000 -0.098 0.000 0.957 255 F CB 1.976 40.920 39.000 -0.093 0.000 1.278 255 F HN 0.511 nan 8.300 nan 0.000 0.484 256 A N 1.694 124.526 122.820 0.019 0.000 2.587 256 A HA 0.841 5.160 4.320 -0.001 0.000 0.293 256 A C -1.702 175.919 177.584 0.063 0.000 1.087 256 A CA -0.677 51.301 52.037 -0.099 0.000 0.692 256 A CB 2.105 20.813 19.000 -0.487 0.000 1.291 256 A HN 0.835 nan 8.150 nan 0.000 0.407 257 M N 2.187 121.853 119.600 0.111 0.000 2.213 257 M HA 0.539 5.018 4.480 -0.001 0.000 0.286 257 M C -1.892 174.523 176.300 0.192 0.000 1.008 257 M CA -0.526 54.860 55.300 0.143 0.000 0.937 257 M CB 1.619 34.264 32.600 0.074 0.000 1.600 257 M HN 0.457 nan 8.290 nan 0.000 0.450 258 V N 6.338 126.392 119.914 0.234 0.000 2.465 258 V HA 0.378 4.497 4.120 -0.001 0.000 0.279 258 V C -0.262 175.928 176.094 0.161 0.000 1.045 258 V CA -0.397 62.032 62.300 0.215 0.000 0.938 258 V CB 1.258 33.235 31.823 0.256 0.000 0.986 258 V HN 0.792 nan 8.190 nan 0.000 0.467 259 L N 6.967 128.264 121.223 0.123 0.000 2.457 259 L HA 0.394 4.733 4.340 -0.001 0.000 0.252 259 L C -2.589 174.322 176.870 0.069 0.000 1.132 259 L CA -1.533 53.361 54.840 0.089 0.000 0.938 259 L CB 1.490 43.589 42.059 0.066 0.000 1.246 259 L HN 0.440 nan 8.230 nan 0.000 0.476 260 P HA 0.112 nan 4.420 nan 0.000 0.269 260 P C 0.959 178.267 177.300 0.014 0.000 1.209 260 P CA 0.452 63.567 63.100 0.026 0.000 0.776 260 P CB 0.913 32.621 31.700 0.013 0.000 0.876 261 G N 1.069 109.865 108.800 -0.008 0.000 2.179 261 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.257 261 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.257 261 G C -0.011 174.888 174.900 -0.002 0.000 1.010 261 G CA 0.221 45.314 45.100 -0.012 0.000 0.736 261 G HN 0.599 nan 8.290 nan 0.000 0.513 262 T N 0.856 115.414 114.554 0.007 0.000 2.807 262 T HA 0.641 4.990 4.350 -0.001 0.000 0.279 262 T C 0.629 175.336 174.700 0.012 0.000 0.993 262 T CA 0.196 62.304 62.100 0.013 0.000 0.970 262 T CB 1.680 70.562 68.868 0.024 0.000 0.950 262 T HN 1.002 nan 8.240 nan 0.000 0.441 263 S N 3.373 119.078 115.700 0.008 0.000 2.600 263 S HA 0.235 4.705 4.470 -0.001 0.000 0.265 263 S C -1.785 172.824 174.600 0.014 0.000 1.325 263 S CA -1.039 57.166 58.200 0.008 0.000 1.002 263 S CB 0.498 63.701 63.200 0.004 0.000 0.921 263 S HN 0.314 nan 8.310 nan 0.000 0.554 264 P HA 0.029 nan 4.420 nan 0.000 0.216 264 P C 1.709 179.018 177.300 0.015 0.000 1.150 264 P CA 1.582 64.693 63.100 0.018 0.000 0.837 264 P CB -0.486 31.224 31.700 0.018 0.000 0.786 265 G N -0.270 108.536 108.800 0.011 0.000 2.418 265 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 265 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 265 G C 1.809 176.715 174.900 0.009 0.000 1.158 265 G CA 0.925 46.030 45.100 0.009 0.000 0.771 265 G HN 0.353 nan 8.290 nan 0.000 0.545 266 G N 1.040 109.846 108.800 0.009 0.000 2.418 266 G HA2 0.057 4.016 3.960 -0.001 0.000 0.217 266 G HA3 0.057 4.016 3.960 -0.001 0.000 0.217 266 G C 2.041 176.949 174.900 0.013 0.000 1.158 266 G CA 1.529 46.634 45.100 0.010 0.000 0.771 266 G HN 0.639 nan 8.290 nan 0.000 0.545 267 A N 0.600 123.430 122.820 0.017 0.000 1.902 267 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 267 A C 2.317 179.911 177.584 0.016 0.000 1.181 267 A CA 1.801 53.851 52.037 0.021 0.000 0.623 267 A CB -0.459 18.559 19.000 0.029 0.000 0.818 267 A HN 0.353 nan 8.150 nan 0.000 0.443 268 R N -0.706 119.802 120.500 0.014 0.000 2.081 268 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 268 R C 2.084 178.387 176.300 0.006 0.000 1.131 268 R CA 1.673 57.779 56.100 0.010 0.000 0.960 268 R CB -0.467 29.839 30.300 0.010 0.000 0.856 268 R HN 0.445 nan 8.270 nan 0.000 0.436 269 L N 0.981 122.207 121.223 0.005 0.000 1.990 269 L HA -0.212 4.127 4.340 -0.001 0.000 0.213 269 L C 2.006 178.876 176.870 0.000 0.000 1.072 269 L CA 1.694 56.535 54.840 0.002 0.000 0.755 269 L CB -0.495 41.566 42.059 0.003 0.000 0.889 269 L HN 0.193 nan 8.230 nan 0.000 0.432 270 L N -0.336 120.888 121.223 0.003 0.000 2.056 270 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 270 L C 2.669 179.537 176.870 -0.005 0.000 1.078 270 L CA 1.917 56.757 54.840 -0.000 0.000 0.749 270 L CB -1.507 40.555 42.059 0.006 0.000 0.901 270 L HN 0.369 nan 8.230 nan 0.000 0.433 271 A N -0.618 122.202 122.820 -0.000 0.000 1.883 271 A HA -0.263 4.056 4.320 -0.001 0.000 0.217 271 A C 2.308 179.887 177.584 -0.009 0.000 1.186 271 A CA 1.816 53.851 52.037 -0.004 0.000 0.624 271 A CB -0.633 18.368 19.000 0.002 0.000 0.822 271 A HN 0.402 nan 8.150 nan 0.000 0.444 272 E N 0.346 120.543 120.200 -0.006 0.000 2.085 272 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 272 E C 1.985 178.577 176.600 -0.013 0.000 0.994 272 E CA 1.937 58.333 56.400 -0.007 0.000 0.801 272 E CB -0.266 29.432 29.700 -0.004 0.000 0.743 272 E HN 0.572 nan 8.360 nan 0.000 0.453 273 K N -0.107 120.284 120.400 -0.014 0.000 2.026 273 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 273 K C 2.048 178.630 176.600 -0.030 0.000 1.048 273 K CA 1.527 57.802 56.287 -0.020 0.000 0.929 273 K CB -0.193 32.296 32.500 -0.018 0.000 0.713 273 K HN 0.127 nan 8.250 nan 0.000 0.439 274 V N 1.727 121.621 119.914 -0.034 0.000 2.287 274 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 274 V C 2.672 178.737 176.094 -0.048 0.000 1.053 274 V CA 2.039 64.308 62.300 -0.052 0.000 1.027 274 V CB -0.622 31.166 31.823 -0.058 0.000 0.646 274 V HN 0.422 nan 8.190 nan 0.000 0.447 275 R N 0.097 120.578 120.500 -0.032 0.000 2.083 275 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 275 R C 2.536 178.823 176.300 -0.020 0.000 1.137 275 R CA 2.165 58.252 56.100 -0.022 0.000 0.951 275 R CB -0.317 29.977 30.300 -0.010 0.000 0.851 275 R HN 0.444 nan 8.270 nan 0.000 0.434 276 R N -0.366 120.121 120.500 -0.020 0.000 2.081 276 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 276 R C 1.890 178.172 176.300 -0.030 0.000 1.131 276 R CA 2.078 58.166 56.100 -0.020 0.000 0.960 276 R CB -0.245 30.044 30.300 -0.018 0.000 0.856 276 R HN 0.226 nan 8.270 nan 0.000 0.436 277 T N 0.297 114.828 114.554 -0.038 0.000 2.777 277 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 277 T C 1.829 176.496 174.700 -0.055 0.000 1.040 277 T CA 1.306 63.377 62.100 -0.048 0.000 1.141 277 T CB -0.109 68.726 68.868 -0.055 0.000 0.868 277 T HN 0.029 nan 8.240 nan 0.000 0.444 278 V N 1.446 121.325 119.914 -0.058 0.000 2.295 278 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 278 V C 2.538 178.610 176.094 -0.035 0.000 1.049 278 V CA 1.918 64.183 62.300 -0.058 0.000 1.024 278 V CB -0.535 31.254 31.823 -0.056 0.000 0.648 278 V HN 0.546 nan 8.190 nan 0.000 0.447 279 E N 0.521 120.708 120.200 -0.022 0.000 2.150 279 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 279 E C 2.270 178.839 176.600 -0.053 0.000 0.985 279 E CA 1.371 57.765 56.400 -0.011 0.000 0.814 279 E CB -0.130 29.573 29.700 0.004 0.000 0.752 279 E HN 0.731 nan 8.360 nan 0.000 0.466 280 S N 0.227 115.893 115.700 -0.056 0.000 2.474 280 S HA -0.083 4.386 4.470 -0.001 0.000 0.235 280 S C 1.943 176.492 174.600 -0.085 0.000 0.997 280 S CA 0.459 58.615 58.200 -0.072 0.000 0.949 280 S CB -0.424 62.743 63.200 -0.054 0.000 0.766 280 S HN 0.320 nan 8.310 nan 0.000 0.517 281 L N 0.192 121.372 121.223 -0.073 0.000 2.265 281 L HA -0.030 4.309 4.340 -0.001 0.000 0.215 281 L C 0.789 177.607 176.870 -0.087 0.000 1.117 281 L CA 0.562 55.361 54.840 -0.068 0.000 0.782 281 L CB -0.870 41.156 42.059 -0.056 0.000 0.914 281 L HN 0.319 nan 8.230 nan 0.000 0.441 282 Q N 0.643 120.357 119.800 -0.143 0.000 2.443 282 Q HA -0.193 4.146 4.340 -0.001 0.000 0.337 282 Q C -0.355 175.631 176.000 -0.024 0.000 1.401 282 Q CA 1.012 56.645 55.803 -0.284 0.000 0.943 282 Q CB -1.846 26.659 28.738 -0.390 0.000 1.177 282 Q HN 0.509 nan 8.270 nan 0.000 0.394 283 I N 0.820 121.435 120.570 0.074 0.000 2.352 283 I HA 0.080 4.250 4.170 -0.001 0.000 0.290 283 I C 0.876 177.127 176.117 0.224 0.000 1.036 283 I CA -0.198 61.158 61.300 0.093 0.000 1.336 283 I CB 1.196 39.192 38.000 -0.006 0.000 1.407 283 I HN 0.030 nan 8.210 nan 0.000 0.497 284 S N 5.203 121.000 115.700 0.162 0.000 2.549 284 S HA 0.143 4.612 4.470 -0.001 0.000 0.283 284 S C -0.325 174.349 174.600 0.123 0.000 1.320 284 S CA 0.087 58.351 58.200 0.106 0.000 1.058 284 S CB 0.062 63.264 63.200 0.003 0.000 0.882 284 S HN 0.427 nan 8.310 nan 0.000 0.498 285 H N 1.138 120.252 119.070 0.074 0.000 2.930 285 H HA 0.295 4.851 4.556 -0.001 0.000 0.371 285 H C -0.623 174.780 175.328 0.124 0.000 1.169 285 H CA -1.394 54.805 56.048 0.253 0.000 1.157 285 H CB 1.560 31.489 29.762 0.278 0.000 1.789 285 H HN 0.632 nan 8.280 nan 0.000 0.547 286 D N 0.932 121.590 120.400 0.429 0.000 2.340 286 D HA 0.031 4.670 4.640 -0.001 0.000 0.217 286 D C -0.286 175.877 176.300 -0.228 0.000 1.081 286 D CA 0.042 54.069 54.000 0.045 0.000 0.842 286 D CB 0.591 41.417 40.800 0.044 0.000 0.934 286 D HN 0.156 nan 8.370 nan 0.000 0.511 287 Q N 0.564 120.003 119.800 -0.601 0.000 2.337 287 Q HA 0.295 4.634 4.340 -0.001 0.000 0.266 287 Q C -2.058 173.427 176.000 -0.859 0.000 1.023 287 Q CA -1.958 53.315 55.803 -0.884 0.000 0.829 287 Q CB 2.338 30.360 28.738 -1.193 0.000 1.306 287 Q HN -0.014 nan 8.270 nan 0.000 0.449 288 P HA 0.039 nan 4.420 nan 0.000 0.231 288 P C -0.297 176.798 177.300 -0.342 0.000 1.168 288 P CA 0.755 63.458 63.100 -0.662 0.000 0.779 288 P CB 0.712 32.204 31.700 -0.346 0.000 0.844 289 R N -1.308 119.037 120.500 -0.258 0.000 2.799 289 R HA 0.482 4.821 4.340 -0.001 0.000 0.270 289 R C -2.886 173.336 176.300 -0.131 0.000 1.010 289 R CA -2.652 53.353 56.100 -0.158 0.000 0.916 289 R CB 0.612 30.848 30.300 -0.106 0.000 1.228 289 R HN -0.241 nan 8.270 nan 0.000 0.469 290 P HA -0.042 nan 4.420 nan 0.000 0.264 290 P C 0.374 177.632 177.300 -0.070 0.000 1.179 290 P CA 1.172 64.238 63.100 -0.057 0.000 0.763 290 P CB 0.415 32.091 31.700 -0.040 0.000 0.806 291 G N 1.102 109.858 108.800 -0.074 0.000 2.147 291 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.244 291 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.244 291 G C 0.434 175.169 174.900 -0.274 0.000 1.005 291 G CA 0.110 45.129 45.100 -0.134 0.000 0.713 291 G HN 0.563 nan 8.290 nan 0.000 0.515 292 S N -0.208 115.342 115.700 -0.249 0.000 2.671 292 S HA 0.763 5.233 4.470 -0.001 0.000 0.272 292 S C 0.158 174.470 174.600 -0.479 0.000 1.174 292 S CA -0.550 57.489 58.200 -0.268 0.000 1.004 292 S CB 0.744 63.861 63.200 -0.139 0.000 1.077 292 S HN 0.447 nan 8.310 nan 0.000 0.553 293 H N -0.206 118.925 119.070 0.101 0.000 2.865 293 H HA 0.336 4.891 4.556 -0.001 0.000 0.372 293 H C -0.576 174.849 175.328 0.162 0.000 1.173 293 H CA -0.754 55.368 56.048 0.123 0.000 1.147 293 H CB 0.874 30.676 29.762 0.065 0.000 1.805 293 H HN 0.348 nan 8.280 nan 0.000 0.553 294 L N 2.429 123.818 121.223 0.277 0.000 2.540 294 L HA 0.032 4.371 4.340 -0.001 0.000 0.276 294 L C 0.369 177.337 176.870 0.163 0.000 1.212 294 L CA 0.772 55.736 54.840 0.207 0.000 0.893 294 L CB 0.353 42.432 42.059 0.034 0.000 1.138 294 L HN 0.832 nan 8.230 nan 0.000 0.491 295 T N 1.636 116.297 114.554 0.179 0.000 2.865 295 T HA 0.697 5.046 4.350 -0.001 0.000 0.294 295 T C -0.453 174.304 174.700 0.095 0.000 1.119 295 T CA -0.737 61.434 62.100 0.119 0.000 1.007 295 T CB 1.983 70.927 68.868 0.127 0.000 1.225 295 T HN 0.403 nan 8.240 nan 0.000 0.515 296 V N -1.319 118.626 119.914 0.051 0.000 2.864 296 V HA 0.890 5.009 4.120 -0.001 0.000 0.314 296 V C -0.384 175.722 176.094 0.020 0.000 1.073 296 V CA -0.832 61.489 62.300 0.033 0.000 0.956 296 V CB 1.675 33.502 31.823 0.007 0.000 1.023 296 V HN 1.047 nan 8.190 nan 0.000 0.435 297 S N 3.330 119.035 115.700 0.009 0.000 2.501 297 S HA 0.826 5.295 4.470 -0.001 0.000 0.301 297 S C -0.499 174.097 174.600 -0.006 0.000 1.096 297 S CA -0.494 57.701 58.200 -0.007 0.000 1.063 297 S CB 1.198 64.381 63.200 -0.029 0.000 1.042 297 S HN 0.694 nan 8.310 nan 0.000 0.494 298 I N 1.590 122.155 120.570 -0.008 0.000 2.533 298 I HA 0.530 4.699 4.170 -0.001 0.000 0.290 298 I C 0.280 176.395 176.117 -0.003 0.000 1.056 298 I CA -0.721 60.575 61.300 -0.006 0.000 1.057 298 I CB 2.230 40.227 38.000 -0.004 0.000 1.240 298 I HN 0.725 nan 8.210 nan 0.000 0.423 299 G N 4.958 113.757 108.800 -0.002 0.000 2.379 299 G HA2 0.636 4.595 3.960 -0.001 0.000 0.327 299 G HA3 0.636 4.595 3.960 -0.001 0.000 0.327 299 G C -1.001 173.907 174.900 0.013 0.000 1.145 299 G CA -0.385 44.720 45.100 0.008 0.000 0.905 299 G HN 0.312 nan 8.290 nan 0.000 0.466 300 V N 1.628 121.555 119.914 0.021 0.000 2.459 300 V HA 0.738 4.858 4.120 -0.001 0.000 0.295 300 V C 0.201 176.319 176.094 0.040 0.000 1.029 300 V CA -0.619 61.699 62.300 0.030 0.000 0.874 300 V CB 1.412 33.251 31.823 0.027 0.000 0.985 300 V HN 1.052 nan 8.190 nan 0.000 0.438 301 S N 2.260 117.992 115.700 0.053 0.000 2.599 301 S HA 0.908 5.377 4.470 -0.001 0.000 0.287 301 S C -0.554 174.090 174.600 0.074 0.000 1.105 301 S CA -0.593 57.645 58.200 0.064 0.000 0.899 301 S CB 2.309 65.555 63.200 0.075 0.000 1.100 301 S HN 1.022 nan 8.310 nan 0.000 0.482 302 T N 0.684 115.282 114.554 0.074 0.000 3.041 302 T HA 0.640 4.990 4.350 -0.001 0.000 0.321 302 T C -1.673 173.072 174.700 0.075 0.000 1.184 302 T CA -0.676 61.467 62.100 0.073 0.000 1.050 302 T CB 0.767 69.662 68.868 0.045 0.000 1.159 302 T HN 0.742 nan 8.240 nan 0.000 0.469 303 L N 3.266 124.536 121.223 0.079 0.000 2.434 303 L HA 0.695 5.034 4.340 -0.001 0.000 0.260 303 L C -0.703 176.136 176.870 -0.052 0.000 0.983 303 L CA -1.390 53.483 54.840 0.055 0.000 0.820 303 L CB 2.670 44.832 42.059 0.172 0.000 1.361 303 L HN 0.494 nan 8.230 nan 0.000 0.410 304 V N 2.704 122.567 119.914 -0.085 0.000 2.364 304 V HA 0.253 4.373 4.120 -0.001 0.000 0.272 304 V C -2.052 173.887 176.094 -0.259 0.000 1.036 304 V CA -1.583 60.614 62.300 -0.171 0.000 0.880 304 V CB 0.999 32.755 31.823 -0.111 0.000 0.991 304 V HN 0.566 nan 8.190 nan 0.000 0.460 305 P HA 0.110 nan 4.420 nan 0.000 0.262 305 P C 0.372 177.516 177.300 -0.261 0.000 1.182 305 P CA 0.580 63.233 63.100 -0.745 0.000 0.761 305 P CB 0.498 31.377 31.700 -1.368 0.000 0.795 306 G N 2.106 110.884 108.800 -0.038 0.000 2.488 306 G HA2 0.545 4.504 3.960 -0.001 0.000 0.318 306 G HA3 0.545 4.504 3.960 -0.001 0.000 0.318 306 G C 0.476 175.416 174.900 0.067 0.000 1.188 306 G CA -0.371 44.738 45.100 0.014 0.000 0.944 306 G HN 0.555 nan 8.290 nan 0.000 0.495 307 G N -1.128 107.700 108.800 0.048 0.000 2.580 307 G HA2 0.561 4.521 3.960 -0.001 0.000 0.225 307 G HA3 0.561 4.521 3.960 -0.001 0.000 0.225 307 G C 1.040 175.993 174.900 0.089 0.000 1.521 307 G CA 0.574 45.714 45.100 0.067 0.000 1.068 307 G HN 2.028 nan 8.290 nan 0.000 0.564 308 G N -1.269 107.570 108.800 0.065 0.000 2.528 308 G HA2 0.167 4.126 3.960 -0.001 0.000 0.262 308 G HA3 0.167 4.126 3.960 -0.001 0.000 0.262 308 G C 1.112 176.049 174.900 0.062 0.000 1.200 308 G CA 0.714 45.846 45.100 0.054 0.000 0.951 308 G HN 1.789 nan 8.290 nan 0.000 0.566 309 G N 0.069 108.896 108.800 0.044 0.000 3.233 309 G HA2 0.400 4.359 3.960 -0.001 0.000 0.227 309 G HA3 0.400 4.359 3.960 -0.001 0.000 0.227 309 G C 0.662 175.573 174.900 0.019 0.000 1.175 309 G CA 1.054 46.169 45.100 0.025 0.000 0.781 309 G HN 0.745 nan 8.290 nan 0.000 0.542 310 Q N 1.657 121.502 119.800 0.075 0.000 2.297 310 Q HA 0.334 4.674 4.340 -0.001 0.000 0.267 310 Q C 0.166 176.195 176.000 0.048 0.000 1.006 310 Q CA 0.094 55.951 55.803 0.090 0.000 0.896 310 Q CB 0.608 29.482 28.738 0.225 0.000 1.186 310 Q HN 0.328 nan 8.270 nan 0.000 0.392 311 T N 0.070 114.459 114.554 -0.275 0.000 2.910 311 T HA 0.340 4.689 4.350 -0.001 0.000 0.287 311 T C 0.742 174.632 174.700 -1.350 0.000 1.050 311 T CA -0.709 60.992 62.100 -0.665 0.000 1.011 311 T CB 0.357 68.898 68.868 -0.544 0.000 1.195 311 T HN 0.548 nan 8.240 nan 0.000 0.540 312 F N 0.158 119.174 119.950 -1.558 0.000 2.373 312 F HA 0.144 4.672 4.527 0.001 0.000 0.300 312 F C 2.131 177.577 175.800 -0.591 0.000 1.080 312 F CA 0.162 57.381 58.000 -1.302 0.000 1.417 312 F CB -0.849 37.775 39.000 -0.627 0.000 1.070 312 F HN 0.401 nan 8.300 nan 0.000 0.546 313 R N 0.633 120.535 120.500 -0.997 0.000 2.148 313 R HA -0.060 4.279 4.340 -0.001 0.000 0.227 313 R C 2.406 178.535 176.300 -0.285 0.000 1.103 313 R CA 1.033 56.786 56.100 -0.579 0.000 0.983 313 R CB -0.699 29.254 30.300 -0.578 0.000 0.874 313 R HN 0.425 nan 8.270 nan 0.000 0.451 314 V N 1.024 120.756 119.914 -0.303 0.000 2.427 314 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 314 V C 1.881 177.954 176.094 -0.035 0.000 1.051 314 V CA 1.425 63.646 62.300 -0.133 0.000 1.048 314 V CB -0.188 31.585 31.823 -0.082 0.000 0.666 314 V HN 0.242 nan 8.190 nan 0.000 0.456 315 L N 0.096 121.308 121.223 -0.018 0.000 2.046 315 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 315 L C 2.170 179.094 176.870 0.089 0.000 1.077 315 L CA 2.224 57.133 54.840 0.115 0.000 0.747 315 L CB -0.499 41.702 42.059 0.237 0.000 0.896 315 L HN 0.336 nan 8.230 nan 0.000 0.432 316 I N -0.810 119.806 120.570 0.076 0.000 2.179 316 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 316 I C 2.339 178.471 176.117 0.025 0.000 1.088 316 I CA 1.357 62.700 61.300 0.071 0.000 1.357 316 I CB -0.437 37.639 38.000 0.126 0.000 1.051 316 I HN 0.318 nan 8.210 nan 0.000 0.409 317 E N 0.640 120.842 120.200 0.004 0.000 2.085 317 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 317 E C 2.273 178.879 176.600 0.011 0.000 0.994 317 E CA 1.497 57.895 56.400 -0.003 0.000 0.801 317 E CB -0.180 29.506 29.700 -0.025 0.000 0.743 317 E HN 0.491 nan 8.360 nan 0.000 0.453 318 M N 0.279 119.893 119.600 0.024 0.000 2.132 318 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 318 M C 2.483 178.807 176.300 0.039 0.000 1.065 318 M CA 1.323 56.645 55.300 0.036 0.000 1.122 318 M CB -0.135 32.497 32.600 0.052 0.000 1.365 318 M HN 0.124 nan 8.290 nan 0.000 0.411 319 A N 0.244 123.087 122.820 0.038 0.000 1.902 319 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 319 A C 1.721 179.315 177.584 0.017 0.000 1.181 319 A CA 1.986 54.040 52.037 0.028 0.000 0.623 319 A CB -0.706 18.307 19.000 0.022 0.000 0.818 319 A HN 0.350 nan 8.150 nan 0.000 0.443 320 D N -0.416 119.990 120.400 0.010 0.000 2.144 320 D HA -0.132 4.508 4.640 -0.001 0.000 0.199 320 D C 2.241 178.578 176.300 0.061 0.000 0.984 320 D CA 1.313 55.325 54.000 0.020 0.000 0.834 320 D CB -0.286 40.521 40.800 0.012 0.000 0.955 320 D HN 0.631 nan 8.370 nan 0.000 0.465 321 Q N 0.031 119.864 119.800 0.055 0.000 2.079 321 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 321 Q C 2.223 178.294 176.000 0.118 0.000 0.974 321 Q CA 1.294 57.147 55.803 0.083 0.000 0.840 321 Q CB -0.094 28.671 28.738 0.045 0.000 0.898 321 Q HN 0.216 nan 8.270 nan 0.000 0.430 322 A N 1.081 123.945 122.820 0.074 0.000 1.902 322 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 322 A C 2.066 179.680 177.584 0.050 0.000 1.181 322 A CA 1.223 53.295 52.037 0.059 0.000 0.623 322 A CB -0.604 18.419 19.000 0.039 0.000 0.818 322 A HN 0.356 nan 8.150 nan 0.000 0.443 323 L N -1.464 119.789 121.223 0.050 0.000 2.046 323 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 323 L C 2.276 179.168 176.870 0.035 0.000 1.077 323 L CA 2.470 57.327 54.840 0.029 0.000 0.747 323 L CB -1.048 41.024 42.059 0.022 0.000 0.896 323 L HN 0.522 nan 8.230 nan 0.000 0.432 324 Y N -0.040 120.253 120.300 -0.012 0.000 2.165 324 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 324 Y C 2.511 178.407 175.900 -0.007 0.000 1.155 324 Y CA 2.085 60.179 58.100 -0.010 0.000 1.164 324 Y CB -0.214 38.241 38.460 -0.007 0.000 0.978 324 Y HN 0.326 nan 8.280 nan 0.000 0.513 325 Q N 0.371 120.152 119.800 -0.032 0.000 2.050 325 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 325 Q C 2.622 178.526 176.000 -0.159 0.000 0.980 325 Q CA 1.567 57.309 55.803 -0.101 0.000 0.840 325 Q CB -1.079 27.674 28.738 0.026 0.000 0.898 325 Q HN 0.633 nan 8.270 nan 0.000 0.424 326 A N 1.498 124.259 122.820 -0.099 0.000 1.883 326 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 326 A C 2.138 179.646 177.584 -0.127 0.000 1.186 326 A CA 1.887 53.874 52.037 -0.083 0.000 0.624 326 A CB -0.403 18.569 19.000 -0.046 0.000 0.822 326 A HN 0.294 nan 8.150 nan 0.000 0.444 327 K N -0.957 119.332 120.400 -0.185 0.000 2.025 327 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 327 K C 1.950 178.394 176.600 -0.259 0.000 1.049 327 K CA 1.463 57.628 56.287 -0.204 0.000 0.933 327 K CB -0.246 32.134 32.500 -0.201 0.000 0.714 327 K HN 0.479 nan 8.250 nan 0.000 0.438 328 N N 1.227 119.658 118.700 -0.449 0.000 2.453 328 N HA -0.090 4.650 4.740 -0.001 0.000 0.183 328 N C 0.663 176.060 175.510 -0.188 0.000 1.041 328 N CA 0.974 53.791 53.050 -0.389 0.000 0.900 328 N CB -0.004 38.108 38.487 -0.624 0.000 0.961 328 N HN 0.234 nan 8.380 nan 0.000 0.443 329 N N -1.442 117.166 118.700 -0.153 0.000 2.336 329 N HA 0.162 4.901 4.740 -0.001 0.000 0.189 329 N C 0.455 175.936 175.510 -0.049 0.000 1.113 329 N CA 0.418 53.420 53.050 -0.079 0.000 0.858 329 N CB 0.590 39.041 38.487 -0.061 0.000 0.970 329 N HN 0.311 nan 8.380 nan 0.000 0.471 330 G N 1.246 110.014 108.800 -0.053 0.000 2.273 330 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.162 330 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.162 330 G C -0.001 174.901 174.900 0.004 0.000 1.006 330 G CA -0.513 44.579 45.100 -0.013 0.000 0.704 330 G HN 0.258 nan 8.290 nan 0.000 0.487 331 R N -1.506 118.978 120.500 -0.028 0.000 3.876 331 R HA -0.213 4.126 4.340 -0.001 0.000 0.488 331 R C 0.464 176.775 176.300 0.018 0.000 0.241 331 R CA 0.530 56.621 56.100 -0.014 0.000 1.529 331 R CB -1.228 29.071 30.300 -0.001 0.000 1.077 331 R HN 1.459 nan 8.270 nan 0.000 0.529 332 N N 1.159 119.878 118.700 0.031 0.000 2.688 332 N HA -0.236 4.504 4.740 -0.001 0.000 0.258 332 N C -1.125 174.396 175.510 0.019 0.000 1.016 332 N CA 2.198 55.271 53.050 0.038 0.000 0.747 332 N CB -0.441 38.084 38.487 0.062 0.000 0.895 332 N HN 0.554 nan 8.380 nan 0.000 0.543 333 Q N -2.836 116.967 119.800 0.005 0.000 2.804 333 Q HA 0.557 4.896 4.340 -0.001 0.000 0.302 333 Q C -1.590 174.406 176.000 -0.006 0.000 0.885 333 Q CA -1.149 54.653 55.803 -0.001 0.000 0.759 333 Q CB 0.820 29.555 28.738 -0.005 0.000 1.465 333 Q HN -0.037 nan 8.270 nan 0.000 0.432 334 V N 0.675 120.586 119.914 -0.005 0.000 2.398 334 V HA 0.753 4.872 4.120 -0.001 0.000 0.286 334 V C 0.263 176.355 176.094 -0.004 0.000 1.026 334 V CA 0.091 62.389 62.300 -0.004 0.000 0.868 334 V CB 1.223 33.046 31.823 -0.000 0.000 0.982 334 V HN 0.801 nan 8.190 nan 0.000 0.443 335 G N 3.835 112.633 108.800 -0.003 0.000 2.441 335 G HA2 0.763 4.722 3.960 -0.001 0.000 0.334 335 G HA3 0.763 4.722 3.960 -0.001 0.000 0.334 335 G C -1.383 173.525 174.900 0.013 0.000 1.161 335 G CA -0.533 44.568 45.100 0.002 0.000 0.935 335 G HN 0.519 nan 8.290 nan 0.000 0.488 336 L N 0.824 122.058 121.223 0.018 0.000 2.422 336 L HA 0.804 5.143 4.340 -0.001 0.000 0.264 336 L C 0.138 177.025 176.870 0.028 0.000 0.984 336 L CA -0.395 54.459 54.840 0.022 0.000 0.819 336 L CB 2.229 44.299 42.059 0.018 0.000 1.330 336 L HN 0.636 nan 8.230 nan 0.000 0.410 337 M N 0.000 119.619 119.600 0.032 0.000 2.572 337 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 337 M CA 0.000 55.321 55.300 0.034 0.000 0.988 337 M CB 0.000 32.620 32.600 0.033 0.000 1.302 337 M HN 0.000 nan 8.290 nan 0.000 0.411