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 2efs_1_D DATA FIRST_RESID 148 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLKKLLE RAEERAELSE GKSAELEEEL DATA SEQUENCE KTVTNNLKSL EAQAEKYSQK EDKYEEEIKV LSDKLKEAET RAEFAERSVT DATA SEQUENCE KLEKSIDDLE DELYAQKLKY KAISEEMKQL EDKVEELLSK NYHLENEVAR DATA SEQUENCE LKKL 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 148 M HA 0.000 nan 4.480 nan 0.000 0.227 148 M C 0.000 176.300 176.300 -0.000 0.000 1.140 148 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 148 M CB 0.000 32.600 32.600 0.000 0.000 1.302 149 K N 1.054 121.453 120.400 -0.001 0.000 2.439 149 K HA -0.004 4.315 4.320 -0.001 0.000 0.197 149 K C 1.207 177.807 176.600 0.000 0.000 1.041 149 K CA 1.414 57.700 56.287 -0.001 0.000 0.970 149 K CB 0.442 32.941 32.500 -0.001 0.000 0.773 149 K HN 0.570 nan 8.250 nan 0.000 0.479 150 Q N 0.305 120.106 119.800 0.001 0.000 2.079 150 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 150 Q C 2.048 178.050 176.000 0.002 0.000 0.974 150 Q CA 1.134 56.938 55.803 0.002 0.000 0.840 150 Q CB -0.002 28.737 28.738 0.002 0.000 0.898 150 Q HN 0.308 nan 8.270 nan 0.000 0.430 151 L N 0.848 122.072 121.223 0.001 0.000 2.042 151 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 151 L C 2.276 179.146 176.870 0.001 0.000 1.076 151 L CA 1.321 56.161 54.840 0.001 0.000 0.749 151 L CB -0.469 41.591 42.059 0.001 0.000 0.893 151 L HN 0.301 nan 8.230 nan 0.000 0.432 152 E N 0.111 120.310 120.200 -0.000 0.000 2.023 152 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 152 E C 1.785 178.385 176.600 -0.001 0.000 1.003 152 E CA 1.616 58.015 56.400 -0.002 0.000 0.809 152 E CB -0.249 29.450 29.700 -0.003 0.000 0.755 152 E HN 0.492 nan 8.360 nan 0.000 0.449 153 D N 0.707 121.107 120.400 0.000 0.000 2.116 153 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 153 D C 1.865 178.169 176.300 0.005 0.000 0.998 153 D CA 1.292 55.294 54.000 0.002 0.000 0.836 153 D CB -0.227 40.575 40.800 0.003 0.000 0.951 153 D HN -0.036 nan 8.370 nan 0.000 0.449 154 K N 0.791 121.194 120.400 0.005 0.000 2.057 154 K HA -0.070 4.250 4.320 -0.001 0.000 0.207 154 K C 1.929 178.535 176.600 0.009 0.000 1.049 154 K CA 0.701 56.992 56.287 0.008 0.000 0.931 154 K CB -0.554 31.950 32.500 0.007 0.000 0.714 154 K HN -0.009 nan 8.250 nan 0.000 0.440 155 V N 1.235 121.153 119.914 0.005 0.000 2.261 155 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 155 V C 2.385 178.481 176.094 0.004 0.000 1.047 155 V CA 2.266 64.569 62.300 0.005 0.000 1.015 155 V CB -0.521 31.303 31.823 0.001 0.000 0.642 155 V HN 0.572 nan 8.190 nan 0.000 0.446 156 E N 0.049 120.249 120.200 0.001 0.000 2.130 156 E HA -0.319 4.031 4.350 -0.001 0.000 0.196 156 E C 2.224 178.829 176.600 0.008 0.000 0.998 156 E CA 1.864 58.262 56.400 -0.002 0.000 0.806 156 E CB -0.190 29.507 29.700 -0.005 0.000 0.738 156 E HN 0.740 nan 8.360 nan 0.000 0.459 157 E N 0.355 120.564 120.200 0.016 0.000 2.072 157 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 157 E C 2.270 178.892 176.600 0.037 0.000 0.985 157 E CA 0.900 57.317 56.400 0.028 0.000 0.801 157 E CB -0.076 29.638 29.700 0.024 0.000 0.750 157 E HN 0.388 nan 8.360 nan 0.000 0.452 158 L N 0.678 121.918 121.223 0.028 0.000 2.093 158 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 158 L C 2.652 179.544 176.870 0.037 0.000 1.085 158 L CA 0.611 55.470 54.840 0.032 0.000 0.755 158 L CB -0.273 41.799 42.059 0.022 0.000 0.904 158 L HN 0.223 nan 8.230 nan 0.000 0.435 159 L N -1.083 120.155 121.223 0.024 0.000 2.046 159 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 159 L C 2.867 179.757 176.870 0.033 0.000 1.077 159 L CA 1.399 56.251 54.840 0.019 0.000 0.747 159 L CB -0.524 41.529 42.059 -0.009 0.000 0.896 159 L HN 0.265 nan 8.230 nan 0.000 0.432 160 S N 0.038 115.756 115.700 0.031 0.000 2.359 160 S HA -0.281 4.189 4.470 -0.001 0.000 0.224 160 S C 2.108 176.799 174.600 0.152 0.000 1.035 160 S CA 1.871 60.105 58.200 0.058 0.000 1.018 160 S CB -0.126 63.122 63.200 0.081 0.000 0.876 160 S HN 0.315 nan 8.310 nan 0.000 0.448 161 K N 1.200 121.688 120.400 0.148 0.000 2.097 161 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 161 K C 2.304 178.982 176.600 0.130 0.000 1.049 161 K CA 1.580 57.966 56.287 0.164 0.000 0.933 161 K CB -0.423 32.137 32.500 0.099 0.000 0.717 161 K HN 0.541 nan 8.250 nan 0.000 0.442 162 N N -0.072 118.684 118.700 0.093 0.000 2.120 162 N HA -0.241 4.498 4.740 -0.001 0.000 0.188 162 N C 1.909 177.466 175.510 0.078 0.000 1.024 162 N CA 1.361 54.453 53.050 0.071 0.000 0.852 162 N CB -0.240 38.282 38.487 0.057 0.000 1.003 162 N HN 0.276 nan 8.380 nan 0.000 0.424 163 Y N 1.956 122.209 120.300 -0.079 0.000 2.070 163 Y HA -0.234 4.315 4.550 -0.001 0.000 0.280 163 Y C 2.553 178.363 175.900 -0.150 0.000 1.148 163 Y CA 2.034 60.041 58.100 -0.156 0.000 1.125 163 Y CB -0.938 37.356 38.460 -0.277 0.000 0.975 163 Y HN 0.247 nan 8.280 nan 0.000 0.492 164 H N -0.213 118.824 119.070 -0.055 0.000 2.387 164 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 164 H C 2.486 177.743 175.328 -0.119 0.000 1.090 164 H CA 1.791 57.748 56.048 -0.153 0.000 1.332 164 H CB -0.508 29.241 29.762 -0.022 0.000 1.386 164 H HN 0.395 nan 8.280 nan 0.000 0.516 165 L N 0.578 121.831 121.223 0.050 0.000 2.056 165 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 165 L C 2.521 179.376 176.870 -0.025 0.000 1.078 165 L CA 1.130 55.980 54.840 0.018 0.000 0.749 165 L CB -0.265 41.811 42.059 0.028 0.000 0.901 165 L HN 0.242 nan 8.230 nan 0.000 0.433 166 E N -0.049 120.120 120.200 -0.052 0.000 2.077 166 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 166 E C 1.909 178.452 176.600 -0.096 0.000 0.989 166 E CA 1.202 57.564 56.400 -0.064 0.000 0.800 166 E CB -0.058 29.608 29.700 -0.057 0.000 0.746 166 E HN 0.474 nan 8.360 nan 0.000 0.452 167 N N 0.843 119.439 118.700 -0.174 0.000 2.166 167 N HA -0.185 4.555 4.740 -0.001 0.000 0.186 167 N C 1.765 177.225 175.510 -0.084 0.000 1.019 167 N CA 1.049 54.000 53.050 -0.165 0.000 0.856 167 N CB -0.215 38.112 38.487 -0.266 0.000 0.993 167 N HN 0.168 nan 8.380 nan 0.000 0.426 168 E N 0.959 121.124 120.200 -0.058 0.000 2.072 168 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 168 E C 1.829 178.413 176.600 -0.027 0.000 0.985 168 E CA 0.603 56.984 56.400 -0.031 0.000 0.801 168 E CB -0.191 29.500 29.700 -0.015 0.000 0.750 168 E HN 0.015 nan 8.360 nan 0.000 0.452 169 V N 0.982 120.880 119.914 -0.027 0.000 2.295 169 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 169 V C 2.408 178.488 176.094 -0.022 0.000 1.049 169 V CA 1.921 64.209 62.300 -0.020 0.000 1.024 169 V CB -1.029 30.784 31.823 -0.017 0.000 0.648 169 V HN 0.481 nan 8.190 nan 0.000 0.447 170 A N -0.214 122.587 122.820 -0.030 0.000 1.908 170 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 170 A C 2.405 179.975 177.584 -0.023 0.000 1.181 170 A CA 2.201 54.222 52.037 -0.027 0.000 0.627 170 A CB -0.582 18.396 19.000 -0.036 0.000 0.818 170 A HN 0.490 nan 8.150 nan 0.000 0.445 171 R N -0.522 119.962 120.500 -0.027 0.000 2.081 171 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 171 R C 2.004 178.295 176.300 -0.015 0.000 1.131 171 R CA 1.476 57.563 56.100 -0.020 0.000 0.960 171 R CB -0.377 29.909 30.300 -0.022 0.000 0.856 171 R HN 0.528 nan 8.270 nan 0.000 0.436 172 L N 0.567 121.781 121.223 -0.015 0.000 2.083 172 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 172 L C 2.393 179.258 176.870 -0.009 0.000 1.083 172 L CA 1.449 56.282 54.840 -0.011 0.000 0.752 172 L CB -0.288 41.765 42.059 -0.010 0.000 0.899 172 L HN 0.155 nan 8.230 nan 0.000 0.433 173 K N 0.202 120.596 120.400 -0.010 0.000 2.103 173 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 173 K C 2.138 178.733 176.600 -0.007 0.000 1.048 173 K CA 1.411 57.693 56.287 -0.008 0.000 0.930 173 K CB -0.058 32.437 32.500 -0.008 0.000 0.716 173 K HN 0.240 nan 8.250 nan 0.000 0.444 174 K N 0.676 121.071 120.400 -0.008 0.000 2.097 174 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 174 K C 2.053 178.650 176.600 -0.006 0.000 1.050 174 K CA 0.888 57.171 56.287 -0.007 0.000 0.938 174 K CB -0.007 32.489 32.500 -0.008 0.000 0.718 174 K HN 0.058 nan 8.250 nan 0.000 0.442 175 L N 0.589 121.808 121.223 -0.007 0.000 2.093 175 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 175 L C 2.340 179.208 176.870 -0.005 0.000 1.085 175 L CA 0.504 55.341 54.840 -0.006 0.000 0.755 175 L CB -0.336 41.719 42.059 -0.006 0.000 0.904 175 L HN 0.186 nan 8.230 nan 0.000 0.435 176 L N 0.052 121.272 121.223 -0.005 0.000 2.056 176 L HA -0.209 4.131 4.340 -0.001 0.000 0.207 176 L C 2.415 179.283 176.870 -0.004 0.000 1.078 176 L CA 1.748 56.585 54.840 -0.004 0.000 0.749 176 L CB -0.564 41.492 42.059 -0.004 0.000 0.901 176 L HN 0.243 nan 8.230 nan 0.000 0.433 177 E N -0.510 119.688 120.200 -0.004 0.000 2.058 177 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 177 E C 2.296 178.894 176.600 -0.003 0.000 0.997 177 E CA 1.532 57.931 56.400 -0.003 0.000 0.801 177 E CB -0.037 29.661 29.700 -0.003 0.000 0.746 177 E HN 0.516 nan 8.360 nan 0.000 0.450 178 R N -0.060 120.438 120.500 -0.003 0.000 2.075 178 R HA -0.070 4.269 4.340 -0.001 0.000 0.232 178 R C 2.460 178.758 176.300 -0.002 0.000 1.126 178 R CA 1.082 57.181 56.100 -0.003 0.000 0.963 178 R CB -0.342 29.956 30.300 -0.003 0.000 0.858 178 R HN 0.145 nan 8.270 nan 0.000 0.435 179 A N 1.372 124.191 122.820 -0.003 0.000 1.933 179 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 179 A C 1.894 179.477 177.584 -0.002 0.000 1.175 179 A CA 1.447 53.482 52.037 -0.002 0.000 0.628 179 A CB -0.304 18.694 19.000 -0.003 0.000 0.814 179 A HN 0.334 nan 8.150 nan 0.000 0.444 180 E N -0.451 119.748 120.200 -0.002 0.000 2.107 180 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 180 E C 2.006 178.605 176.600 -0.001 0.000 0.982 180 E CA 1.113 57.512 56.400 -0.002 0.000 0.809 180 E CB -0.126 29.573 29.700 -0.002 0.000 0.756 180 E HN 0.720 nan 8.360 nan 0.000 0.459 181 E N 0.589 120.788 120.200 -0.002 0.000 2.077 181 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 181 E C 2.184 178.784 176.600 -0.001 0.000 0.989 181 E CA 0.710 57.109 56.400 -0.001 0.000 0.800 181 E CB -0.099 29.600 29.700 -0.001 0.000 0.746 181 E HN 0.106 nan 8.360 nan 0.000 0.452 182 R N 0.909 121.408 120.500 -0.001 0.000 2.091 182 R HA -0.161 4.179 4.340 -0.001 0.000 0.238 182 R C 2.258 178.557 176.300 -0.001 0.000 1.136 182 R CA 1.423 57.523 56.100 -0.001 0.000 0.959 182 R CB -0.230 30.069 30.300 -0.001 0.000 0.856 182 R HN 0.134 nan 8.270 nan 0.000 0.437 183 A N 1.067 123.887 122.820 -0.001 0.000 1.877 183 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 183 A C 1.958 179.542 177.584 -0.001 0.000 1.186 183 A CA 1.653 53.690 52.037 -0.001 0.000 0.620 183 A CB -0.489 18.510 19.000 -0.001 0.000 0.822 183 A HN 0.544 nan 8.150 nan 0.000 0.443 184 E N -0.136 120.063 120.200 -0.001 0.000 2.023 184 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 184 E C 2.021 178.621 176.600 -0.000 0.000 1.003 184 E CA 1.427 57.827 56.400 -0.001 0.000 0.809 184 E CB -0.363 29.337 29.700 -0.001 0.000 0.755 184 E HN 0.621 nan 8.360 nan 0.000 0.449 185 L N 0.536 121.759 121.223 -0.000 0.000 2.012 185 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 185 L C 2.745 179.615 176.870 -0.000 0.000 1.073 185 L CA 1.169 56.009 54.840 -0.000 0.000 0.748 185 L CB -0.586 41.473 42.059 -0.000 0.000 0.891 185 L HN 0.147 nan 8.230 nan 0.000 0.431 186 S N -0.296 115.404 115.700 -0.000 0.000 2.370 186 S HA -0.217 4.252 4.470 -0.001 0.000 0.226 186 S C 1.832 176.432 174.600 -0.000 0.000 1.033 186 S CA 1.594 59.794 58.200 -0.000 0.000 1.011 186 S CB -0.152 63.048 63.200 -0.000 0.000 0.852 186 S HN 0.445 nan 8.310 nan 0.000 0.457 187 E N -0.083 120.117 120.200 -0.000 0.000 2.153 187 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 187 E C 2.201 178.800 176.600 -0.000 0.000 0.988 187 E CA 0.800 57.200 56.400 -0.000 0.000 0.811 187 E CB -0.471 29.229 29.700 -0.000 0.000 0.746 187 E HN 0.668 nan 8.360 nan 0.000 0.466 188 G N 1.565 110.365 108.800 -0.000 0.000 2.408 188 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 188 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 188 G C 1.644 176.544 174.900 0.000 0.000 1.150 188 G CA 0.795 45.895 45.100 0.000 0.000 0.776 188 G HN 0.052 nan 8.290 nan 0.000 0.542 189 K N 1.117 121.517 120.400 0.000 0.000 2.057 189 K HA 0.029 4.348 4.320 -0.001 0.000 0.206 189 K C 2.711 179.312 176.600 0.000 0.000 1.050 189 K CA 1.617 57.904 56.287 0.000 0.000 0.935 189 K CB -0.610 31.890 32.500 0.000 0.000 0.715 189 K HN 0.184 nan 8.250 nan 0.000 0.439 190 S N 0.269 115.969 115.700 0.000 0.000 2.359 190 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 190 S C 1.987 176.587 174.600 0.000 0.000 1.035 190 S CA 1.270 59.470 58.200 0.000 0.000 1.018 190 S CB -0.555 62.645 63.200 0.000 0.000 0.876 190 S HN 0.533 nan 8.310 nan 0.000 0.448 191 A N 1.338 124.158 122.820 0.000 0.000 1.933 191 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 191 A C 2.017 179.601 177.584 0.001 0.000 1.175 191 A CA 1.336 53.373 52.037 0.000 0.000 0.628 191 A CB -0.442 18.558 19.000 0.000 0.000 0.814 191 A HN 0.532 nan 8.150 nan 0.000 0.444 192 E N -0.340 119.861 120.200 0.001 0.000 2.107 192 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 192 E C 1.922 178.523 176.600 0.001 0.000 0.982 192 E CA 0.892 57.292 56.400 0.001 0.000 0.809 192 E CB -0.216 29.484 29.700 0.001 0.000 0.756 192 E HN 0.642 nan 8.360 nan 0.000 0.459 193 L N 0.780 122.004 121.223 0.001 0.000 2.093 193 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 193 L C 2.576 179.446 176.870 0.001 0.000 1.085 193 L CA 0.953 55.794 54.840 0.001 0.000 0.755 193 L CB -0.267 41.792 42.059 0.001 0.000 0.904 193 L HN 0.145 nan 8.230 nan 0.000 0.435 194 E N 0.329 120.530 120.200 0.001 0.000 2.051 194 E HA -0.291 4.058 4.350 -0.001 0.000 0.192 194 E C 2.055 178.656 176.600 0.001 0.000 0.991 194 E CA 1.392 57.792 56.400 0.001 0.000 0.799 194 E CB 0.151 29.852 29.700 0.001 0.000 0.748 194 E HN 0.275 nan 8.360 nan 0.000 0.449 195 E N 0.989 121.189 120.200 0.001 0.000 2.106 195 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 195 E C 1.656 178.257 176.600 0.002 0.000 0.984 195 E CA 1.529 57.930 56.400 0.001 0.000 0.806 195 E CB -0.033 29.667 29.700 0.001 0.000 0.750 195 E HN 0.348 nan 8.360 nan 0.000 0.458 196 E N -0.235 119.966 120.200 0.002 0.000 2.051 196 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 196 E C 2.045 178.647 176.600 0.002 0.000 0.991 196 E CA 1.098 57.499 56.400 0.002 0.000 0.799 196 E CB -0.271 29.431 29.700 0.002 0.000 0.748 196 E HN 0.208 nan 8.360 nan 0.000 0.449 197 L N 1.957 123.181 121.223 0.002 0.000 2.079 197 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 197 L C 2.158 179.030 176.870 0.003 0.000 1.081 197 L CA 1.854 56.696 54.840 0.002 0.000 0.752 197 L CB -0.342 41.718 42.059 0.002 0.000 0.896 197 L HN -0.057 nan 8.230 nan 0.000 0.433 198 K N -1.391 119.011 120.400 0.002 0.000 2.026 198 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 198 K C 1.919 178.520 176.600 0.002 0.000 1.048 198 K CA 2.019 58.307 56.287 0.002 0.000 0.929 198 K CB -0.249 32.252 32.500 0.002 0.000 0.713 198 K HN 0.397 nan 8.250 nan 0.000 0.439 199 T N 0.753 115.308 114.554 0.003 0.000 2.708 199 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 199 T C 1.850 176.553 174.700 0.004 0.000 1.037 199 T CA 1.539 63.641 62.100 0.003 0.000 1.146 199 T CB -0.133 68.737 68.868 0.003 0.000 0.865 199 T HN 0.016 nan 8.240 nan 0.000 0.435 200 V N 1.489 121.406 119.914 0.004 0.000 2.407 200 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 200 V C 2.742 178.839 176.094 0.006 0.000 1.055 200 V CA 1.892 64.195 62.300 0.005 0.000 1.049 200 V CB -1.145 30.681 31.823 0.005 0.000 0.662 200 V HN 0.530 nan 8.190 nan 0.000 0.455 201 T N 0.270 114.826 114.554 0.005 0.000 2.746 201 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 201 T C 1.859 176.561 174.700 0.005 0.000 1.039 201 T CA 1.489 63.592 62.100 0.005 0.000 1.142 201 T CB -0.363 68.507 68.868 0.004 0.000 0.866 201 T HN 0.426 nan 8.240 nan 0.000 0.444 202 N N 1.582 120.284 118.700 0.004 0.000 2.223 202 N HA -0.043 4.696 4.740 -0.001 0.000 0.185 202 N C 1.724 177.237 175.510 0.005 0.000 1.016 202 N CA 0.782 53.834 53.050 0.003 0.000 0.863 202 N CB -0.369 38.120 38.487 0.002 0.000 0.983 202 N HN 0.369 nan 8.380 nan 0.000 0.429 203 N N 1.054 119.757 118.700 0.006 0.000 2.135 203 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 203 N C 1.840 177.357 175.510 0.011 0.000 1.027 203 N CA 0.274 53.329 53.050 0.008 0.000 0.849 203 N CB -0.586 37.907 38.487 0.009 0.000 1.002 203 N HN 0.142 nan 8.380 nan 0.000 0.425 204 L N 2.195 123.424 121.223 0.011 0.000 1.990 204 L HA -0.174 4.166 4.340 -0.001 0.000 0.213 204 L C 2.231 179.108 176.870 0.013 0.000 1.072 204 L CA 1.867 56.714 54.840 0.013 0.000 0.755 204 L CB -0.723 41.342 42.059 0.010 0.000 0.889 204 L HN 0.121 nan 8.230 nan 0.000 0.432 205 K N -1.435 118.970 120.400 0.009 0.000 2.103 205 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 205 K C 2.299 178.903 176.600 0.007 0.000 1.048 205 K CA 1.636 57.928 56.287 0.008 0.000 0.930 205 K CB -0.324 32.178 32.500 0.004 0.000 0.716 205 K HN 0.399 nan 8.250 nan 0.000 0.444 206 S N -0.041 115.664 115.700 0.007 0.000 2.402 206 S HA -0.050 4.420 4.470 -0.001 0.000 0.229 206 S C 1.680 176.286 174.600 0.011 0.000 1.021 206 S CA 0.766 58.969 58.200 0.005 0.000 0.974 206 S CB -0.083 63.119 63.200 0.004 0.000 0.800 206 S HN 0.271 nan 8.310 nan 0.000 0.484 207 L N 1.629 122.865 121.223 0.022 0.000 2.240 207 L HA 0.196 4.535 4.340 -0.001 0.000 0.211 207 L C 2.321 179.217 176.870 0.044 0.000 1.106 207 L CA 1.382 56.245 54.840 0.039 0.000 0.793 207 L CB -0.870 41.214 42.059 0.042 0.000 0.927 207 L HN 0.312 nan 8.230 nan 0.000 0.446 208 E N -0.333 119.885 120.200 0.030 0.000 2.072 208 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 208 E C 2.303 178.918 176.600 0.025 0.000 0.985 208 E CA 1.093 57.511 56.400 0.029 0.000 0.801 208 E CB -0.147 29.565 29.700 0.019 0.000 0.750 208 E HN 0.486 nan 8.360 nan 0.000 0.452 209 A N 1.221 124.048 122.820 0.011 0.000 1.877 209 A HA -0.270 4.049 4.320 -0.001 0.000 0.216 209 A C 2.085 179.660 177.584 -0.015 0.000 1.186 209 A CA 1.436 53.470 52.037 -0.004 0.000 0.620 209 A CB -0.500 18.492 19.000 -0.013 0.000 0.822 209 A HN 0.172 nan 8.150 nan 0.000 0.443 210 Q N -0.850 118.942 119.800 -0.014 0.000 2.014 210 Q HA -0.206 4.133 4.340 -0.001 0.000 0.207 210 Q C 2.455 178.468 176.000 0.023 0.000 0.993 210 Q CA 1.656 57.427 55.803 -0.053 0.000 0.850 210 Q CB -0.430 28.310 28.738 0.004 0.000 0.916 210 Q HN 0.676 nan 8.270 nan 0.000 0.417 211 A N 0.750 123.654 122.820 0.139 0.000 1.997 211 A HA -0.285 4.034 4.320 -0.001 0.000 0.221 211 A C 1.866 179.535 177.584 0.141 0.000 1.172 211 A CA 1.949 54.109 52.037 0.205 0.000 0.645 211 A CB -0.539 18.534 19.000 0.121 0.000 0.813 211 A HN 0.335 nan 8.150 nan 0.000 0.454 212 E N -0.005 120.233 120.200 0.063 0.000 2.072 212 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 212 E C 1.999 178.610 176.600 0.018 0.000 0.985 212 E CA 1.648 58.069 56.400 0.034 0.000 0.801 212 E CB -0.245 29.460 29.700 0.009 0.000 0.750 212 E HN 0.624 nan 8.360 nan 0.000 0.452 213 K N -1.162 119.218 120.400 -0.034 0.000 2.097 213 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 213 K C 1.874 178.451 176.600 -0.039 0.000 1.050 213 K CA 1.134 57.369 56.287 -0.087 0.000 0.938 213 K CB -0.199 32.188 32.500 -0.188 0.000 0.718 213 K HN 0.152 nan 8.250 nan 0.000 0.442 214 Y N 0.483 120.786 120.300 0.005 0.000 2.200 214 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 214 Y C 2.871 178.782 175.900 0.019 0.000 1.137 214 Y CA 1.414 59.527 58.100 0.021 0.000 1.163 214 Y CB -0.741 37.736 38.460 0.029 0.000 0.988 214 Y HN 0.095 nan 8.280 nan 0.000 0.518 215 S N -0.514 115.295 115.700 0.182 0.000 2.382 215 S HA -0.249 4.221 4.470 -0.001 0.000 0.228 215 S C 2.117 176.754 174.600 0.062 0.000 1.027 215 S CA 1.546 59.807 58.200 0.102 0.000 0.991 215 S CB -0.281 62.962 63.200 0.072 0.000 0.823 215 S HN 0.632 nan 8.310 nan 0.000 0.469 216 Q N 0.688 120.511 119.800 0.038 0.000 2.046 216 Q HA -0.130 4.209 4.340 -0.001 0.000 0.200 216 Q C 2.250 178.234 176.000 -0.026 0.000 0.975 216 Q CA 1.499 57.302 55.803 -0.000 0.000 0.836 216 Q CB -0.305 28.422 28.738 -0.019 0.000 0.896 216 Q HN 0.584 nan 8.270 nan 0.000 0.428 217 K N 0.559 120.940 120.400 -0.033 0.000 2.097 217 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 217 K C 1.947 178.491 176.600 -0.093 0.000 1.050 217 K CA 1.568 57.777 56.287 -0.129 0.000 0.938 217 K CB -0.173 32.261 32.500 -0.108 0.000 0.718 217 K HN 0.282 nan 8.250 nan 0.000 0.442 218 E N 0.457 120.703 120.200 0.077 0.000 2.130 218 E HA -0.228 4.122 4.350 -0.001 0.000 0.196 218 E C 1.028 177.689 176.600 0.102 0.000 0.998 218 E CA 1.730 58.224 56.400 0.157 0.000 0.806 218 E CB 0.027 29.806 29.700 0.131 0.000 0.738 218 E HN 0.365 nan 8.360 nan 0.000 0.459 219 D N 0.127 120.552 120.400 0.041 0.000 2.224 219 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 219 D C 1.685 177.992 176.300 0.011 0.000 0.965 219 D CA 0.803 54.820 54.000 0.028 0.000 0.852 219 D CB 0.019 40.826 40.800 0.012 0.000 0.947 219 D HN 0.229 nan 8.370 nan 0.000 0.494 220 K N -0.203 120.171 120.400 -0.042 0.000 2.031 220 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 220 K C 2.096 178.688 176.600 -0.014 0.000 1.049 220 K CA 0.694 56.934 56.287 -0.077 0.000 0.939 220 K CB -0.234 32.154 32.500 -0.188 0.000 0.717 220 K HN 0.119 nan 8.250 nan 0.000 0.438 221 Y N 1.882 122.193 120.300 0.020 0.000 2.165 221 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 221 Y C 2.474 178.381 175.900 0.013 0.000 1.155 221 Y CA 1.384 59.495 58.100 0.018 0.000 1.164 221 Y CB -0.609 37.864 38.460 0.022 0.000 0.978 221 Y HN 0.147 nan 8.280 nan 0.000 0.513 222 E N 0.405 120.713 120.200 0.181 0.000 2.058 222 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 222 E C 2.205 178.847 176.600 0.069 0.000 0.997 222 E CA 1.753 58.214 56.400 0.101 0.000 0.801 222 E CB -0.218 29.527 29.700 0.075 0.000 0.746 222 E HN 0.548 nan 8.360 nan 0.000 0.450 223 E N -0.397 119.836 120.200 0.055 0.000 2.107 223 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 223 E C 1.819 178.444 176.600 0.041 0.000 0.982 223 E CA 1.091 57.513 56.400 0.036 0.000 0.809 223 E CB -0.067 29.645 29.700 0.020 0.000 0.756 223 E HN 0.139 nan 8.360 nan 0.000 0.459 224 E N 0.709 120.944 120.200 0.058 0.000 2.160 224 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 224 E C 1.828 178.462 176.600 0.056 0.000 0.991 224 E CA 1.052 57.489 56.400 0.062 0.000 0.810 224 E CB -0.143 29.615 29.700 0.096 0.000 0.742 224 E HN 0.297 nan 8.360 nan 0.000 0.466 225 I N 0.804 121.411 120.570 0.062 0.000 2.202 225 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 225 I C 2.415 178.550 176.117 0.030 0.000 1.091 225 I CA 1.334 62.660 61.300 0.043 0.000 1.368 225 I CB -1.035 36.990 38.000 0.041 0.000 1.058 225 I HN 0.243 nan 8.210 nan 0.000 0.410 226 K N 0.974 121.392 120.400 0.029 0.000 2.097 226 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 226 K C 2.106 178.716 176.600 0.018 0.000 1.049 226 K CA 1.194 57.493 56.287 0.021 0.000 0.933 226 K CB 0.168 32.680 32.500 0.019 0.000 0.717 226 K HN 0.111 nan 8.250 nan 0.000 0.442 227 V N 1.660 121.586 119.914 0.021 0.000 2.270 227 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 227 V C 2.330 178.434 176.094 0.017 0.000 1.043 227 V CA 1.510 63.820 62.300 0.017 0.000 1.014 227 V CB -0.347 31.487 31.823 0.019 0.000 0.645 227 V HN 0.320 nan 8.190 nan 0.000 0.447 228 L N -0.171 121.064 121.223 0.020 0.000 2.083 228 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 228 L C 2.630 179.508 176.870 0.014 0.000 1.083 228 L CA 1.503 56.354 54.840 0.018 0.000 0.752 228 L CB -0.600 41.471 42.059 0.021 0.000 0.899 228 L HN 0.324 nan 8.230 nan 0.000 0.433 229 S N -0.373 115.335 115.700 0.014 0.000 2.356 229 S HA -0.181 4.288 4.470 -0.001 0.000 0.223 229 S C 1.542 176.147 174.600 0.009 0.000 1.032 229 S CA 1.299 59.505 58.200 0.011 0.000 1.005 229 S CB -0.246 62.961 63.200 0.011 0.000 0.867 229 S HN 0.445 nan 8.310 nan 0.000 0.449 230 D N 1.249 121.654 120.400 0.009 0.000 2.117 230 D HA -0.070 4.569 4.640 -0.001 0.000 0.197 230 D C 1.929 178.233 176.300 0.006 0.000 0.987 230 D CA 1.036 55.040 54.000 0.006 0.000 0.829 230 D CB -0.174 40.630 40.800 0.006 0.000 0.961 230 D HN 0.384 nan 8.370 nan 0.000 0.460 231 K N 0.142 120.547 120.400 0.008 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 231 K C 2.112 178.717 176.600 0.009 0.000 1.049 231 K CA 0.349 56.641 56.287 0.008 0.000 0.933 231 K CB -0.164 32.342 32.500 0.009 0.000 0.717 231 K HN 0.031 nan 8.250 nan 0.000 0.442 232 L N 2.098 123.327 121.223 0.010 0.000 2.017 232 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 232 L C 1.832 178.709 176.870 0.010 0.000 1.073 232 L CA 1.821 56.667 54.840 0.010 0.000 0.745 232 L CB -0.257 41.808 42.059 0.010 0.000 0.894 232 L HN 0.001 nan 8.230 nan 0.000 0.432 233 K N -0.527 119.878 120.400 0.008 0.000 2.032 233 K HA -0.263 4.057 4.320 -0.001 0.000 0.209 233 K C 2.108 178.712 176.600 0.008 0.000 1.048 233 K CA 1.922 58.214 56.287 0.008 0.000 0.927 233 K CB -0.271 32.231 32.500 0.005 0.000 0.712 233 K HN 0.510 nan 8.250 nan 0.000 0.441 234 E N 0.591 120.794 120.200 0.005 0.000 2.077 234 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 234 E C 1.970 178.576 176.600 0.010 0.000 0.989 234 E CA 1.014 57.416 56.400 0.003 0.000 0.800 234 E CB -0.015 29.685 29.700 -0.000 0.000 0.746 234 E HN 0.320 nan 8.360 nan 0.000 0.452 235 A N 1.402 124.230 122.820 0.014 0.000 1.877 235 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 235 A C 2.014 179.614 177.584 0.027 0.000 1.186 235 A CA 1.406 53.455 52.037 0.020 0.000 0.620 235 A CB -0.444 18.566 19.000 0.017 0.000 0.822 235 A HN 0.229 nan 8.150 nan 0.000 0.443 236 E N -0.312 119.903 120.200 0.024 0.000 2.085 236 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 236 E C 2.147 178.771 176.600 0.040 0.000 0.994 236 E CA 1.760 58.177 56.400 0.028 0.000 0.801 236 E CB -0.771 28.942 29.700 0.021 0.000 0.743 236 E HN 0.604 nan 8.360 nan 0.000 0.453 237 T N 1.258 115.833 114.554 0.036 0.000 2.708 237 T HA -0.130 4.220 4.350 -0.001 0.000 0.266 237 T C 1.965 176.715 174.700 0.082 0.000 1.037 237 T CA 1.220 63.348 62.100 0.045 0.000 1.146 237 T CB -0.128 68.749 68.868 0.014 0.000 0.865 237 T HN 0.154 nan 8.240 nan 0.000 0.435 238 R N 0.829 121.369 120.500 0.067 0.000 2.092 238 R HA 0.075 4.415 4.340 -0.001 0.000 0.231 238 R C 2.808 179.193 176.300 0.143 0.000 1.119 238 R CA 1.114 57.280 56.100 0.110 0.000 0.970 238 R CB -0.434 29.905 30.300 0.066 0.000 0.864 238 R HN 0.356 nan 8.270 nan 0.000 0.440 239 A N 1.428 124.301 122.820 0.088 0.000 1.845 239 A HA -0.215 4.104 4.320 -0.001 0.000 0.215 239 A C 2.117 179.742 177.584 0.068 0.000 1.195 239 A CA 1.379 53.455 52.037 0.065 0.000 0.616 239 A CB -0.491 18.534 19.000 0.041 0.000 0.832 239 A HN 0.233 nan 8.150 nan 0.000 0.443 240 E N -0.629 119.617 120.200 0.076 0.000 2.070 240 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 240 E C 1.828 178.483 176.600 0.091 0.000 1.004 240 E CA 1.707 58.149 56.400 0.070 0.000 0.805 240 E CB -0.435 29.309 29.700 0.074 0.000 0.744 240 E HN 0.529 nan 8.360 nan 0.000 0.451 241 F N 1.119 121.070 119.950 0.001 0.000 2.102 241 F HA -0.154 4.374 4.527 0.001 0.000 0.298 241 F C 2.279 178.080 175.800 0.001 0.000 1.105 241 F CA 2.005 60.005 58.000 0.001 0.000 1.239 241 F CB -0.724 38.276 39.000 0.001 0.000 0.991 241 F HN 0.075 nan 8.300 nan 0.000 0.474 242 A N 0.101 122.881 122.820 -0.066 0.000 1.902 242 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 242 A C 2.116 179.609 177.584 -0.152 0.000 1.181 242 A CA 1.793 53.738 52.037 -0.153 0.000 0.623 242 A CB -0.901 18.099 19.000 0.001 0.000 0.818 242 A HN 0.571 nan 8.150 nan 0.000 0.443 243 E N -0.817 119.335 120.200 -0.080 0.000 2.110 243 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 243 E C 2.246 178.790 176.600 -0.093 0.000 0.988 243 E CA 1.179 57.539 56.400 -0.066 0.000 0.804 243 E CB -0.176 29.506 29.700 -0.029 0.000 0.745 243 E HN 0.635 nan 8.360 nan 0.000 0.458 244 R N 0.806 121.235 120.500 -0.117 0.000 2.115 244 R HA -0.073 4.266 4.340 -0.001 0.000 0.230 244 R C 2.203 178.399 176.300 -0.173 0.000 1.111 244 R CA 1.376 57.405 56.100 -0.118 0.000 0.976 244 R CB 0.044 30.289 30.300 -0.091 0.000 0.870 244 R HN -0.035 nan 8.270 nan 0.000 0.445 245 S N -0.110 115.416 115.700 -0.289 0.000 2.368 245 S HA -0.095 4.375 4.470 -0.001 0.000 0.224 245 S C 1.879 176.383 174.600 -0.161 0.000 1.029 245 S CA 1.257 59.284 58.200 -0.288 0.000 0.988 245 S CB -0.082 62.865 63.200 -0.423 0.000 0.838 245 S HN 0.147 nan 8.310 nan 0.000 0.462 246 V N 1.874 121.709 119.914 -0.132 0.000 2.255 246 V HA -0.210 3.910 4.120 -0.001 0.000 0.247 246 V C 2.542 178.597 176.094 -0.066 0.000 1.051 246 V CA 2.203 64.453 62.300 -0.082 0.000 1.018 246 V CB -1.421 30.364 31.823 -0.063 0.000 0.641 246 V HN 0.503 nan 8.190 nan 0.000 0.445 247 T N -0.732 113.783 114.554 -0.065 0.000 2.759 247 T HA -0.264 4.086 4.350 -0.001 0.000 0.269 247 T C 1.995 176.667 174.700 -0.046 0.000 1.042 247 T CA 1.776 63.847 62.100 -0.048 0.000 1.140 247 T CB -0.242 68.600 68.868 -0.043 0.000 0.864 247 T HN 0.301 nan 8.240 nan 0.000 0.455 248 K N 0.767 121.131 120.400 -0.060 0.000 2.026 248 K HA 0.113 4.433 4.320 -0.001 0.000 0.208 248 K C 2.083 178.658 176.600 -0.042 0.000 1.048 248 K CA 0.937 57.194 56.287 -0.051 0.000 0.929 248 K CB -0.451 32.010 32.500 -0.065 0.000 0.713 248 K HN 0.288 nan 8.250 nan 0.000 0.439 249 L N 0.368 121.562 121.223 -0.049 0.000 2.093 249 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 249 L C 2.041 178.894 176.870 -0.028 0.000 1.085 249 L CA 1.269 56.087 54.840 -0.037 0.000 0.755 249 L CB -0.357 41.677 42.059 -0.042 0.000 0.904 249 L HN 0.250 nan 8.230 nan 0.000 0.435 250 E N -0.018 120.164 120.200 -0.030 0.000 2.106 250 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 250 E C 2.130 178.718 176.600 -0.020 0.000 0.984 250 E CA 0.649 57.035 56.400 -0.023 0.000 0.806 250 E CB -0.010 29.675 29.700 -0.024 0.000 0.750 250 E HN 0.214 nan 8.360 nan 0.000 0.458 251 K N 0.921 121.308 120.400 -0.021 0.000 2.097 251 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 251 K C 2.068 178.660 176.600 -0.013 0.000 1.049 251 K CA 1.040 57.317 56.287 -0.017 0.000 0.933 251 K CB -0.034 32.456 32.500 -0.018 0.000 0.717 251 K HN -0.039 nan 8.250 nan 0.000 0.442 252 S N 1.101 116.792 115.700 -0.014 0.000 2.383 252 S HA -0.013 4.457 4.470 -0.001 0.000 0.227 252 S C 1.999 176.595 174.600 -0.007 0.000 1.026 252 S CA 0.841 59.035 58.200 -0.010 0.000 0.981 252 S CB -0.088 63.105 63.200 -0.012 0.000 0.818 252 S HN 0.273 nan 8.310 nan 0.000 0.472 253 I N 1.312 121.877 120.570 -0.009 0.000 2.252 253 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 253 I C 2.308 178.424 176.117 -0.003 0.000 1.102 253 I CA 1.332 62.628 61.300 -0.006 0.000 1.385 253 I CB -0.322 37.673 38.000 -0.009 0.000 1.064 253 I HN 0.230 nan 8.210 nan 0.000 0.414 254 D N 0.932 121.327 120.400 -0.007 0.000 2.144 254 D HA -0.218 4.421 4.640 -0.001 0.000 0.199 254 D C 1.747 178.047 176.300 -0.001 0.000 0.984 254 D CA 1.348 55.344 54.000 -0.007 0.000 0.834 254 D CB 0.063 40.855 40.800 -0.012 0.000 0.955 254 D HN 0.219 nan 8.370 nan 0.000 0.465 255 D N -0.394 120.007 120.400 0.001 0.000 2.144 255 D HA -0.081 4.559 4.640 -0.001 0.000 0.200 255 D C 2.237 178.545 176.300 0.014 0.000 0.978 255 D CA 0.447 54.451 54.000 0.006 0.000 0.833 255 D CB -0.107 40.696 40.800 0.004 0.000 0.961 255 D HN 0.331 nan 8.370 nan 0.000 0.470 256 L N 1.083 122.312 121.223 0.011 0.000 2.093 256 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 256 L C 2.431 179.317 176.870 0.026 0.000 1.085 256 L CA 0.849 55.698 54.840 0.015 0.000 0.755 256 L CB -0.234 41.830 42.059 0.009 0.000 0.904 256 L HN -0.064 nan 8.230 nan 0.000 0.435 257 E N 0.272 120.487 120.200 0.024 0.000 2.051 257 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 257 E C 1.726 178.367 176.600 0.068 0.000 0.991 257 E CA 1.363 57.785 56.400 0.038 0.000 0.799 257 E CB -0.290 29.421 29.700 0.018 0.000 0.748 257 E HN 0.481 nan 8.360 nan 0.000 0.449 258 D N 0.787 121.218 120.400 0.051 0.000 2.123 258 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 258 D C 1.910 178.277 176.300 0.112 0.000 0.992 258 D CA 1.081 55.127 54.000 0.077 0.000 0.833 258 D CB -0.268 40.556 40.800 0.040 0.000 0.954 258 D HN 0.321 nan 8.370 nan 0.000 0.455 259 E N 0.131 120.373 120.200 0.070 0.000 2.077 259 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 259 E C 2.321 178.956 176.600 0.058 0.000 0.989 259 E CA 0.511 56.945 56.400 0.057 0.000 0.800 259 E CB -0.107 29.613 29.700 0.033 0.000 0.746 259 E HN 0.203 nan 8.360 nan 0.000 0.452 260 L N -0.025 121.235 121.223 0.062 0.000 2.046 260 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 260 L C 2.448 179.351 176.870 0.055 0.000 1.077 260 L CA 1.348 56.215 54.840 0.045 0.000 0.747 260 L CB -0.461 41.624 42.059 0.044 0.000 0.896 260 L HN 0.299 nan 8.230 nan 0.000 0.432 261 Y N 0.470 120.774 120.300 0.006 0.000 2.097 261 Y HA -0.331 4.218 4.550 -0.001 0.000 0.282 261 Y C 2.472 178.382 175.900 0.017 0.000 1.152 261 Y CA 1.590 59.697 58.100 0.010 0.000 1.136 261 Y CB -0.403 38.061 38.460 0.007 0.000 0.975 261 Y HN 0.127 nan 8.280 nan 0.000 0.498 262 A N -0.243 122.619 122.820 0.071 0.000 1.940 262 A HA -0.277 4.043 4.320 -0.001 0.000 0.219 262 A C 2.128 179.682 177.584 -0.050 0.000 1.176 262 A CA 1.948 53.988 52.037 0.005 0.000 0.631 262 A CB -0.866 18.179 19.000 0.075 0.000 0.814 262 A HN 0.593 nan 8.150 nan 0.000 0.446 263 Q N 0.071 119.856 119.800 -0.026 0.000 2.119 263 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 263 Q C 1.859 177.847 176.000 -0.020 0.000 0.972 263 Q CA 2.070 57.865 55.803 -0.014 0.000 0.847 263 Q CB -0.265 28.470 28.738 -0.006 0.000 0.903 263 Q HN 0.682 nan 8.270 nan 0.000 0.433 264 K N -0.754 119.600 120.400 -0.076 0.000 2.155 264 K HA -0.073 4.246 4.320 -0.001 0.000 0.203 264 K C 1.698 178.258 176.600 -0.067 0.000 1.052 264 K CA 0.695 56.949 56.287 -0.056 0.000 0.948 264 K CB -0.008 32.428 32.500 -0.107 0.000 0.728 264 K HN 0.139 nan 8.250 nan 0.000 0.448 265 L N 1.828 122.941 121.223 -0.184 0.000 2.093 265 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 265 L C 1.816 178.649 176.870 -0.061 0.000 1.085 265 L CA 1.746 56.492 54.840 -0.157 0.000 0.755 265 L CB -0.444 41.489 42.059 -0.209 0.000 0.904 265 L HN 0.062 nan 8.230 nan 0.000 0.435 266 K N -1.946 118.438 120.400 -0.027 0.000 2.057 266 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 266 K C 2.155 178.768 176.600 0.022 0.000 1.049 266 K CA 1.483 57.771 56.287 0.001 0.000 0.931 266 K CB -0.402 32.109 32.500 0.019 0.000 0.714 266 K HN 0.186 nan 8.250 nan 0.000 0.440 267 Y N 2.459 122.726 120.300 -0.056 0.000 2.224 267 Y HA -0.228 4.321 4.550 -0.001 0.000 0.289 267 Y C 2.347 178.221 175.900 -0.044 0.000 1.146 267 Y CA 1.533 59.606 58.100 -0.045 0.000 1.182 267 Y CB -0.025 38.408 38.460 -0.045 0.000 0.983 267 Y HN -0.068 nan 8.280 nan 0.000 0.524 268 K N 0.040 120.396 120.400 -0.073 0.000 2.026 268 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 268 K C 2.240 178.747 176.600 -0.154 0.000 1.048 268 K CA 1.303 57.514 56.287 -0.126 0.000 0.929 268 K CB -0.425 32.041 32.500 -0.057 0.000 0.713 268 K HN 0.320 nan 8.250 nan 0.000 0.439 269 A N 1.590 124.343 122.820 -0.110 0.000 1.883 269 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 269 A C 2.173 179.687 177.584 -0.117 0.000 1.186 269 A CA 1.664 53.647 52.037 -0.091 0.000 0.624 269 A CB -0.617 18.348 19.000 -0.059 0.000 0.822 269 A HN 0.509 nan 8.150 nan 0.000 0.444 270 I N -0.608 119.871 120.570 -0.152 0.000 2.353 270 I HA -0.169 4.001 4.170 -0.001 0.000 0.248 270 I C 2.372 178.361 176.117 -0.213 0.000 1.119 270 I CA 1.341 62.548 61.300 -0.155 0.000 1.417 270 I CB 0.006 37.928 38.000 -0.131 0.000 1.078 270 I HN 0.258 nan 8.210 nan 0.000 0.421 271 S N 0.662 116.156 115.700 -0.344 0.000 2.382 271 S HA -0.171 4.298 4.470 -0.001 0.000 0.228 271 S C 1.803 176.298 174.600 -0.175 0.000 1.027 271 S CA 1.190 59.196 58.200 -0.324 0.000 0.991 271 S CB -0.238 62.706 63.200 -0.426 0.000 0.823 271 S HN 0.474 nan 8.310 nan 0.000 0.469 272 E N 1.184 121.299 120.200 -0.142 0.000 2.047 272 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 272 E C 2.119 178.676 176.600 -0.073 0.000 0.987 272 E CA 0.839 57.185 56.400 -0.090 0.000 0.799 272 E CB -0.457 29.199 29.700 -0.073 0.000 0.752 272 E HN 0.705 nan 8.360 nan 0.000 0.449 273 E N 0.256 120.411 120.200 -0.075 0.000 2.118 273 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 273 E C 2.056 178.622 176.600 -0.056 0.000 0.992 273 E CA 0.908 57.274 56.400 -0.057 0.000 0.804 273 E CB 0.029 29.697 29.700 -0.054 0.000 0.741 273 E HN 0.050 nan 8.360 nan 0.000 0.458 274 M N 0.820 120.376 119.600 -0.073 0.000 2.080 274 M HA -0.184 4.296 4.480 -0.001 0.000 0.260 274 M C 2.069 178.339 176.300 -0.050 0.000 1.068 274 M CA 1.717 56.978 55.300 -0.064 0.000 1.109 274 M CB -0.516 32.034 32.600 -0.084 0.000 1.342 274 M HN 0.098 nan 8.290 nan 0.000 0.405 275 K N -0.372 119.996 120.400 -0.054 0.000 2.057 275 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 275 K C 1.954 178.534 176.600 -0.033 0.000 1.049 275 K CA 1.329 57.591 56.287 -0.041 0.000 0.931 275 K CB -0.210 32.266 32.500 -0.041 0.000 0.714 275 K HN 0.516 nan 8.250 nan 0.000 0.440 276 Q N 0.422 120.202 119.800 -0.034 0.000 2.119 276 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 276 Q C 2.070 178.055 176.000 -0.025 0.000 0.972 276 Q CA 0.826 56.612 55.803 -0.027 0.000 0.847 276 Q CB -0.059 28.663 28.738 -0.027 0.000 0.903 276 Q HN 0.132 nan 8.270 nan 0.000 0.433 277 L N 1.259 122.466 121.223 -0.027 0.000 2.056 277 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 277 L C 1.847 178.704 176.870 -0.022 0.000 1.078 277 L CA 1.797 56.623 54.840 -0.024 0.000 0.749 277 L CB -0.329 41.715 42.059 -0.025 0.000 0.901 277 L HN 0.160 nan 8.230 nan 0.000 0.433 278 E N -0.778 119.408 120.200 -0.024 0.000 2.110 278 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 278 E C 1.673 178.260 176.600 -0.021 0.000 0.988 278 E CA 1.256 57.643 56.400 -0.022 0.000 0.804 278 E CB -0.135 29.551 29.700 -0.022 0.000 0.745 278 E HN 0.523 nan 8.360 nan 0.000 0.458 279 D N 0.706 121.094 120.400 -0.021 0.000 2.117 279 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 279 D C 1.805 178.093 176.300 -0.019 0.000 0.982 279 D CA 0.978 54.966 54.000 -0.020 0.000 0.828 279 D CB -0.125 40.664 40.800 -0.018 0.000 0.967 279 D HN 0.092 nan 8.370 nan 0.000 0.464 280 K N 0.864 121.253 120.400 -0.019 0.000 2.057 280 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 280 K C 1.961 178.549 176.600 -0.019 0.000 1.050 280 K CA 0.754 57.031 56.287 -0.018 0.000 0.935 280 K CB 0.055 32.545 32.500 -0.016 0.000 0.715 280 K HN -0.092 nan 8.250 nan 0.000 0.439 281 V N 1.789 121.692 119.914 -0.019 0.000 2.343 281 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 281 V C 2.389 178.469 176.094 -0.024 0.000 1.051 281 V CA 2.198 64.487 62.300 -0.019 0.000 1.036 281 V CB -0.512 31.300 31.823 -0.018 0.000 0.654 281 V HN 0.496 nan 8.190 nan 0.000 0.451 282 E N 0.123 120.308 120.200 -0.025 0.000 2.085 282 E HA -0.306 4.043 4.350 -0.001 0.000 0.194 282 E C 2.278 178.856 176.600 -0.037 0.000 0.994 282 E CA 1.771 58.153 56.400 -0.031 0.000 0.801 282 E CB -0.097 29.586 29.700 -0.028 0.000 0.743 282 E HN 0.740 nan 8.360 nan 0.000 0.453 283 E N 0.219 120.400 120.200 -0.032 0.000 2.077 283 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 283 E C 2.296 178.870 176.600 -0.044 0.000 0.989 283 E CA 0.939 57.318 56.400 -0.035 0.000 0.800 283 E CB -0.049 29.636 29.700 -0.025 0.000 0.746 283 E HN 0.318 nan 8.360 nan 0.000 0.452 284 L N 0.549 121.752 121.223 -0.033 0.000 2.093 284 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 284 L C 2.552 179.402 176.870 -0.033 0.000 1.085 284 L CA 0.610 55.432 54.840 -0.030 0.000 0.755 284 L CB -0.247 41.800 42.059 -0.019 0.000 0.904 284 L HN 0.234 nan 8.230 nan 0.000 0.435 285 L N -1.126 120.078 121.223 -0.032 0.000 2.131 285 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 285 L C 2.818 179.667 176.870 -0.035 0.000 1.092 285 L CA 1.194 56.020 54.840 -0.023 0.000 0.759 285 L CB -0.442 41.599 42.059 -0.030 0.000 0.903 285 L HN 0.251 nan 8.230 nan 0.000 0.435 286 S N -0.029 115.617 115.700 -0.090 0.000 2.345 286 S HA -0.243 4.227 4.470 -0.001 0.000 0.220 286 S C 2.106 176.505 174.600 -0.335 0.000 1.031 286 S CA 1.582 59.661 58.200 -0.203 0.000 0.996 286 S CB -0.071 63.013 63.200 -0.194 0.000 0.882 286 S HN 0.302 nan 8.310 nan 0.000 0.445 287 K N 1.257 121.536 120.400 -0.202 0.000 2.044 287 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 287 K C 2.289 178.847 176.600 -0.071 0.000 1.049 287 K CA 1.752 57.956 56.287 -0.137 0.000 0.927 287 K CB -0.444 32.020 32.500 -0.059 0.000 0.713 287 K HN 0.477 nan 8.250 nan 0.000 0.443 288 N N -0.155 118.527 118.700 -0.030 0.000 2.104 288 N HA -0.235 4.504 4.740 -0.001 0.000 0.190 288 N C 1.912 177.454 175.510 0.054 0.000 1.024 288 N CA 1.460 54.519 53.050 0.015 0.000 0.853 288 N CB -0.230 38.273 38.487 0.026 0.000 1.008 288 N HN 0.282 nan 8.380 nan 0.000 0.424 289 Y N 1.521 121.787 120.300 -0.056 0.000 2.128 289 Y HA -0.196 4.353 4.550 -0.001 0.000 0.284 289 Y C 2.264 178.251 175.900 0.145 0.000 1.154 289 Y CA 2.075 60.190 58.100 0.025 0.000 1.149 289 Y CB -0.846 37.627 38.460 0.023 0.000 0.976 289 Y HN 0.300 nan 8.280 nan 0.000 0.505 290 H N -1.019 118.010 119.070 -0.067 0.000 2.389 290 H HA -0.116 4.440 4.556 -0.001 0.000 0.299 290 H C 2.320 177.570 175.328 -0.130 0.000 1.081 290 H CA 1.015 56.979 56.048 -0.141 0.000 1.345 290 H CB -0.147 29.605 29.762 -0.017 0.000 1.393 290 H HN 0.311 nan 8.280 nan 0.000 0.520 291 L N 0.681 121.932 121.223 0.046 0.000 2.046 291 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 291 L C 2.547 179.397 176.870 -0.034 0.000 1.077 291 L CA 1.197 56.040 54.840 0.005 0.000 0.747 291 L CB -0.226 41.837 42.059 0.006 0.000 0.896 291 L HN 0.338 nan 8.230 nan 0.000 0.432 292 E N -0.095 120.070 120.200 -0.059 0.000 2.077 292 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 292 E C 1.934 178.462 176.600 -0.120 0.000 0.989 292 E CA 1.000 57.354 56.400 -0.077 0.000 0.800 292 E CB 0.135 29.794 29.700 -0.067 0.000 0.746 292 E HN 0.430 nan 8.360 nan 0.000 0.452 293 N N 0.569 119.145 118.700 -0.206 0.000 2.188 293 N HA -0.177 4.563 4.740 -0.001 0.000 0.184 293 N C 1.736 177.178 175.510 -0.114 0.000 1.018 293 N CA 0.978 53.906 53.050 -0.202 0.000 0.858 293 N CB -0.184 38.121 38.487 -0.304 0.000 0.989 293 N HN 0.157 nan 8.380 nan 0.000 0.426 294 E N 1.090 121.239 120.200 -0.085 0.000 2.031 294 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 294 E C 1.953 178.528 176.600 -0.042 0.000 0.994 294 E CA 0.780 57.148 56.400 -0.053 0.000 0.800 294 E CB -0.405 29.276 29.700 -0.032 0.000 0.752 294 E HN -0.010 nan 8.360 nan 0.000 0.447 295 V N 1.013 120.904 119.914 -0.038 0.000 2.282 295 V HA -0.343 3.776 4.120 -0.001 0.000 0.249 295 V C 2.408 178.484 176.094 -0.029 0.000 1.057 295 V CA 2.168 64.451 62.300 -0.028 0.000 1.032 295 V CB -1.100 30.709 31.823 -0.024 0.000 0.645 295 V HN 0.490 nan 8.190 nan 0.000 0.447 296 A N -0.147 122.650 122.820 -0.038 0.000 1.908 296 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 296 A C 2.401 179.967 177.584 -0.031 0.000 1.181 296 A CA 2.207 54.224 52.037 -0.033 0.000 0.627 296 A CB -0.610 18.366 19.000 -0.041 0.000 0.818 296 A HN 0.547 nan 8.150 nan 0.000 0.445 297 R N -0.248 120.229 120.500 -0.038 0.000 2.070 297 R HA -0.090 4.250 4.340 -0.001 0.000 0.233 297 R C 2.005 178.290 176.300 -0.024 0.000 1.137 297 R CA 1.734 57.814 56.100 -0.033 0.000 0.945 297 R CB -0.493 29.782 30.300 -0.041 0.000 0.845 297 R HN 0.489 nan 8.270 nan 0.000 0.430 298 L N 0.870 122.079 121.223 -0.023 0.000 2.042 298 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 298 L C 2.333 179.194 176.870 -0.015 0.000 1.076 298 L CA 1.667 56.496 54.840 -0.018 0.000 0.749 298 L CB -0.308 41.741 42.059 -0.016 0.000 0.893 298 L HN 0.213 nan 8.230 nan 0.000 0.432 299 K N -0.258 120.133 120.400 -0.015 0.000 2.515 299 K HA -0.067 4.253 4.320 -0.001 0.000 0.196 299 K C 0.487 177.080 176.600 -0.011 0.000 1.038 299 K CA 0.566 56.846 56.287 -0.012 0.000 0.967 299 K CB 0.148 32.641 32.500 -0.012 0.000 0.780 299 K HN 0.024 nan 8.250 nan 0.000 0.483 300 K N 1.161 121.553 120.400 -0.013 0.000 3.109 300 K HA 0.198 4.517 4.320 -0.001 0.000 0.214 300 K C -0.684 175.909 176.600 -0.011 0.000 1.196 300 K CA -0.203 56.077 56.287 -0.011 0.000 1.115 300 K CB 0.309 32.801 32.500 -0.013 0.000 1.103 300 K HN -0.054 nan 8.250 nan 0.000 0.467 301 L N 0.000 121.217 121.223 -0.010 0.000 2.949 301 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 301 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 301 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502