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 2f6i_1_D DATA FIRST_RESID 177 DATA SEQUENCE HMDIKDMKKD VKLFFFKKRI IYLTDEINKK TADELISQLL YLDNINHNDI DATA SEQUENCE KIYINSPGGS INEGLAILDI FNYIKSDIQT ISFGLVASMA SVILASGKKG DATA SEQUENCE KRKSLPNCRI MIHQPLGNAF XXXXXXXIQT KEILYLKKLL YHYLSSFTNQ DATA SEQUENCE TVETIEKDSD RDYYMNALEA KQYGIIDEVI ETKLPHPYF 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 177 H HA 0.000 nan 4.556 nan 0.000 0.296 177 H C 0.000 175.322 175.328 -0.010 0.000 0.993 177 H CA 0.000 56.049 56.048 0.001 0.000 1.023 177 H CB 0.000 29.771 29.762 0.014 0.000 1.292 178 M N 1.276 120.862 119.600 -0.023 0.000 1.987 178 M HA 0.679 5.159 4.480 0.000 0.000 0.298 178 M C -0.017 176.271 176.300 -0.020 0.000 0.892 178 M CA 0.015 55.287 55.300 -0.046 0.000 0.885 178 M CB -0.630 31.925 32.600 -0.075 0.000 1.469 178 M HN 1.730 nan 8.290 nan 0.000 0.389 179 D N 2.520 122.923 120.400 0.005 0.000 3.139 179 D HA 0.631 5.271 4.640 0.000 0.000 0.268 179 D C -0.237 176.077 176.300 0.023 0.000 1.322 179 D CA -0.158 53.852 54.000 0.016 0.000 0.940 179 D CB -0.257 40.560 40.800 0.029 0.000 1.050 179 D HN 0.817 nan 8.370 nan 0.000 0.503 180 I N -0.466 120.108 120.570 0.007 0.000 2.566 180 I HA 0.533 4.703 4.170 0.000 0.000 0.303 180 I C 1.773 177.897 176.117 0.011 0.000 0.983 180 I CA -0.547 60.761 61.300 0.014 0.000 1.235 180 I CB 2.197 40.193 38.000 -0.006 0.000 1.386 180 I HN 0.226 nan 8.210 nan 0.000 0.494 181 K N 3.217 123.627 120.400 0.018 0.000 2.373 181 K HA 0.149 4.469 4.320 0.000 0.000 0.200 181 K C -0.130 176.476 176.600 0.009 0.000 1.054 181 K CA 0.397 56.691 56.287 0.012 0.000 1.065 181 K CB 0.014 32.524 32.500 0.017 0.000 0.886 181 K HN 0.826 nan 8.250 nan 0.000 0.546 182 D N -1.875 118.531 120.400 0.010 0.000 2.769 182 D HA 0.152 4.792 4.640 0.000 0.000 0.219 182 D C 0.170 176.473 176.300 0.005 0.000 1.245 182 D CA -0.537 53.466 54.000 0.005 0.000 0.801 182 D CB 0.807 41.611 40.800 0.007 0.000 1.598 182 D HN -0.034 nan 8.370 nan 0.000 0.485 183 M N 0.933 120.531 119.600 -0.004 0.000 2.630 183 M HA -0.037 4.443 4.480 0.000 0.000 0.254 183 M C 0.836 177.132 176.300 -0.006 0.000 1.092 183 M CA 1.162 56.457 55.300 -0.008 0.000 1.087 183 M CB -0.008 32.583 32.600 -0.016 0.000 1.453 183 M HN 0.221 nan 8.290 nan 0.000 0.509 184 K N 0.494 120.891 120.400 -0.004 0.000 2.323 184 K HA 0.199 4.519 4.320 0.000 0.000 0.232 184 K C 2.397 179.000 176.600 0.006 0.000 1.068 184 K CA 1.355 57.634 56.287 -0.012 0.000 0.892 184 K CB -1.040 31.447 32.500 -0.021 0.000 1.207 184 K HN -0.038 nan 8.250 nan 0.000 0.456 185 K N 1.675 122.081 120.400 0.010 0.000 2.020 185 K HA -0.197 4.124 4.320 0.000 0.000 0.212 185 K C 1.824 178.462 176.600 0.063 0.000 1.050 185 K CA 2.514 58.815 56.287 0.023 0.000 0.929 185 K CB -1.391 31.118 32.500 0.015 0.000 0.714 185 K HN 0.273 nan 8.250 nan 0.000 0.443 186 D N -0.010 120.431 120.400 0.067 0.000 2.178 186 D HA -0.054 4.586 4.640 0.000 0.000 0.202 186 D C 1.910 178.307 176.300 0.161 0.000 0.974 186 D CA 1.190 55.252 54.000 0.104 0.000 0.841 186 D CB -0.119 40.725 40.800 0.073 0.000 0.953 186 D HN 0.227 nan 8.370 nan 0.000 0.478 187 V N 1.035 121.032 119.914 0.139 0.000 2.358 187 V HA -0.176 3.944 4.120 0.000 0.000 0.246 187 V C 2.326 178.674 176.094 0.425 0.000 1.047 187 V CA 1.280 63.710 62.300 0.216 0.000 1.035 187 V CB -0.236 31.671 31.823 0.140 0.000 0.658 187 V HN 0.104 nan 8.190 nan 0.000 0.452 188 K N -0.224 120.338 120.400 0.271 0.000 2.097 188 K HA -0.055 4.265 4.320 0.000 0.000 0.205 188 K C 2.042 178.882 176.600 0.400 0.000 1.050 188 K CA 1.003 57.472 56.287 0.304 0.000 0.938 188 K CB -0.683 31.871 32.500 0.089 0.000 0.718 188 K HN 0.332 nan 8.250 nan 0.000 0.442 189 L N 0.648 122.052 121.223 0.301 0.000 2.083 189 L HA -0.109 4.231 4.340 0.000 0.000 0.209 189 L C 2.169 179.242 176.870 0.339 0.000 1.083 189 L CA 1.339 56.363 54.840 0.307 0.000 0.752 189 L CB -0.649 41.534 42.059 0.206 0.000 0.899 189 L HN 0.088 nan 8.230 nan 0.000 0.433 190 F N -0.557 119.491 119.950 0.164 0.000 2.095 190 F HA -0.286 4.241 4.527 0.000 0.000 0.298 190 F C 1.948 177.759 175.800 0.019 0.000 1.104 190 F CA 1.792 59.808 58.000 0.027 0.000 1.232 190 F CB -0.469 38.469 39.000 -0.103 0.000 0.987 190 F HN 0.090 nan 8.300 nan 0.000 0.475 191 F N -0.892 119.296 119.950 0.397 0.000 2.259 191 F HA -0.098 4.429 4.527 0.000 0.000 0.298 191 F C 2.346 178.293 175.800 0.246 0.000 1.088 191 F CA 1.397 59.588 58.000 0.319 0.000 1.358 191 F CB -1.019 38.299 39.000 0.531 0.000 1.040 191 F HN 0.049 nan 8.300 nan 0.000 0.505 192 F N 1.412 121.534 119.950 0.287 0.000 2.095 192 F HA -0.238 4.289 4.527 0.000 0.000 0.298 192 F C 2.088 177.938 175.800 0.082 0.000 1.104 192 F CA 1.415 59.518 58.000 0.171 0.000 1.232 192 F CB -0.212 38.867 39.000 0.132 0.000 0.987 192 F HN -0.193 nan 8.300 nan 0.000 0.475 193 K N 0.063 120.446 120.400 -0.028 0.000 2.515 193 K HA -0.111 4.210 4.320 0.000 0.000 0.196 193 K C 1.006 177.478 176.600 -0.212 0.000 1.038 193 K CA 0.720 56.894 56.287 -0.188 0.000 0.967 193 K CB -0.060 32.354 32.500 -0.144 0.000 0.780 193 K HN 0.299 nan 8.250 nan 0.000 0.483 194 K N 0.391 120.689 120.400 -0.170 0.000 2.455 194 K HA 0.174 4.494 4.320 0.000 0.000 0.206 194 K C -0.533 176.038 176.600 -0.048 0.000 1.027 194 K CA -0.110 56.086 56.287 -0.151 0.000 1.113 194 K CB 0.596 32.969 32.500 -0.211 0.000 0.850 194 K HN 0.040 nan 8.250 nan 0.000 0.503 195 R N 0.585 121.056 120.500 -0.048 0.000 3.531 195 R HA -0.158 4.182 4.340 0.000 0.000 0.280 195 R C -0.682 175.655 176.300 0.062 0.000 1.130 195 R CA 0.623 56.713 56.100 -0.017 0.000 0.757 195 R CB -2.153 28.111 30.300 -0.060 0.000 1.218 195 R HN 0.212 nan 8.270 nan 0.000 0.454 196 I N 1.298 121.979 120.570 0.185 0.000 2.418 196 I HA 0.467 4.637 4.170 0.000 0.000 0.287 196 I C 0.386 176.661 176.117 0.263 0.000 1.008 196 I CA -0.800 60.608 61.300 0.181 0.000 1.104 196 I CB 1.586 39.796 38.000 0.350 0.000 1.264 196 I HN 0.017 nan 8.210 nan 0.000 0.438 197 I N 5.370 125.999 120.570 0.098 0.000 2.740 197 I HA 0.391 4.561 4.170 0.000 0.000 0.303 197 I C -1.309 174.819 176.117 0.018 0.000 1.044 197 I CA -0.883 60.515 61.300 0.164 0.000 1.064 197 I CB 2.294 40.388 38.000 0.157 0.000 1.249 197 I HN 0.333 nan 8.210 nan 0.000 0.433 198 Y N 4.539 124.910 120.300 0.118 0.000 2.328 198 Y HA 0.392 4.942 4.550 0.001 0.000 0.333 198 Y C -0.213 175.716 175.900 0.048 0.000 0.958 198 Y CA -0.693 57.473 58.100 0.110 0.000 1.167 198 Y CB 1.592 40.102 38.460 0.083 0.000 1.151 198 Y HN 0.280 nan 8.280 nan 0.000 0.470 199 L N 4.821 126.121 121.223 0.128 0.000 2.701 199 L HA 0.343 4.684 4.340 0.000 0.000 0.237 199 L C 0.579 177.463 176.870 0.024 0.000 1.204 199 L CA -0.060 54.817 54.840 0.062 0.000 1.109 199 L CB -0.395 41.680 42.059 0.026 0.000 1.409 199 L HN 0.674 nan 8.230 nan 0.000 0.428 200 T N -2.227 112.370 114.554 0.071 0.000 3.242 200 T HA 0.462 4.812 4.350 0.000 0.000 0.253 200 T C -0.090 174.630 174.700 0.032 0.000 0.946 200 T CA -0.499 61.627 62.100 0.044 0.000 0.944 200 T CB -0.280 68.665 68.868 0.128 0.000 1.122 200 T HN 0.453 nan 8.240 nan 0.000 0.546 201 D N 0.069 120.478 120.400 0.015 0.000 2.599 201 D HA 0.228 4.868 4.640 0.000 0.000 0.252 201 D C -0.976 175.324 176.300 0.000 0.000 1.232 201 D CA -0.625 53.382 54.000 0.011 0.000 0.819 201 D CB 1.792 42.599 40.800 0.013 0.000 1.401 201 D HN 0.250 nan 8.370 nan 0.000 0.429 202 E N 1.299 121.500 120.200 0.001 0.000 2.534 202 E HA 0.026 4.377 4.350 0.000 0.000 0.264 202 E C -0.267 176.329 176.600 -0.006 0.000 0.981 202 E CA 0.094 56.492 56.400 -0.003 0.000 0.948 202 E CB 0.451 30.152 29.700 0.002 0.000 0.934 202 E HN 0.370 nan 8.360 nan 0.000 0.459 203 I N 6.003 126.566 120.570 -0.012 0.000 2.322 203 I HA 0.145 4.315 4.170 0.000 0.000 0.292 203 I C 0.397 176.509 176.117 -0.008 0.000 1.060 203 I CA 0.011 61.303 61.300 -0.014 0.000 1.309 203 I CB -0.136 37.848 38.000 -0.026 0.000 1.415 203 I HN 0.548 nan 8.210 nan 0.000 0.492 204 N N 3.907 122.605 118.700 -0.003 0.000 2.902 204 N HA 0.331 5.071 4.740 0.000 0.000 0.268 204 N C 0.325 175.836 175.510 0.002 0.000 1.450 204 N CA -0.910 52.140 53.050 -0.000 0.000 0.819 204 N CB 1.297 39.785 38.487 0.001 0.000 1.540 204 N HN 0.063 nan 8.380 nan 0.000 0.545 205 K N 0.923 121.325 120.400 0.003 0.000 2.015 205 K HA -0.248 4.072 4.320 0.000 0.000 0.220 205 K C 1.890 178.494 176.600 0.007 0.000 1.055 205 K CA 2.180 58.470 56.287 0.006 0.000 0.951 205 K CB -0.361 32.142 32.500 0.005 0.000 0.725 205 K HN 0.584 nan 8.250 nan 0.000 0.449 206 K N -0.882 119.521 120.400 0.004 0.000 2.063 206 K HA -0.145 4.175 4.320 0.000 0.000 0.208 206 K C 1.937 178.539 176.600 0.003 0.000 1.048 206 K CA 2.019 58.308 56.287 0.003 0.000 0.928 206 K CB -0.277 32.223 32.500 0.000 0.000 0.713 206 K HN 0.209 nan 8.250 nan 0.000 0.442 207 T N 0.561 115.117 114.554 0.004 0.000 2.737 207 T HA -0.079 4.272 4.350 0.000 0.000 0.265 207 T C 1.816 176.524 174.700 0.013 0.000 1.038 207 T CA 1.244 63.347 62.100 0.006 0.000 1.144 207 T CB -0.271 68.600 68.868 0.004 0.000 0.866 207 T HN 0.434 nan 8.240 nan 0.000 0.434 208 A N 1.568 124.396 122.820 0.013 0.000 1.877 208 A HA -0.171 4.149 4.320 0.000 0.000 0.216 208 A C 2.060 179.663 177.584 0.033 0.000 1.186 208 A CA 2.261 54.311 52.037 0.022 0.000 0.620 208 A CB -1.018 17.990 19.000 0.014 0.000 0.822 208 A HN 0.568 nan 8.150 nan 0.000 0.443 209 D N -0.754 119.661 120.400 0.025 0.000 2.116 209 D HA -0.196 4.444 4.640 0.000 0.000 0.193 209 D C 1.892 178.209 176.300 0.029 0.000 0.998 209 D CA 1.877 55.894 54.000 0.029 0.000 0.836 209 D CB -0.129 40.683 40.800 0.020 0.000 0.951 209 D HN 0.637 nan 8.370 nan 0.000 0.449 210 E N -0.842 119.366 120.200 0.014 0.000 2.047 210 E HA -0.137 4.214 4.350 0.000 0.000 0.191 210 E C 2.026 178.630 176.600 0.006 0.000 0.987 210 E CA 0.605 57.002 56.400 -0.006 0.000 0.799 210 E CB -0.137 29.547 29.700 -0.026 0.000 0.752 210 E HN 0.252 nan 8.360 nan 0.000 0.449 211 L N 1.131 122.372 121.223 0.031 0.000 2.046 211 L HA -0.155 4.185 4.340 0.000 0.000 0.208 211 L C 1.972 178.905 176.870 0.104 0.000 1.077 211 L CA 1.543 56.424 54.840 0.068 0.000 0.747 211 L CB -0.267 41.846 42.059 0.091 0.000 0.896 211 L HN 0.153 nan 8.230 nan 0.000 0.432 212 I N -0.669 119.961 120.570 0.100 0.000 2.226 212 I HA -0.293 3.877 4.170 0.000 0.000 0.245 212 I C 2.554 178.745 176.117 0.123 0.000 1.100 212 I CA 1.447 62.819 61.300 0.120 0.000 1.374 212 I CB -0.533 37.529 38.000 0.103 0.000 1.057 212 I HN 0.475 nan 8.210 nan 0.000 0.413 213 S N 0.222 115.983 115.700 0.102 0.000 2.402 213 S HA -0.223 4.247 4.470 0.000 0.000 0.229 213 S C 1.913 176.622 174.600 0.181 0.000 1.021 213 S CA 0.919 59.191 58.200 0.120 0.000 0.974 213 S CB -0.404 62.843 63.200 0.077 0.000 0.800 213 S HN 0.484 nan 8.310 nan 0.000 0.484 214 Q N 0.717 120.610 119.800 0.156 0.000 2.083 214 Q HA 0.169 4.509 4.340 0.000 0.000 0.198 214 Q C 2.266 178.482 176.000 0.359 0.000 0.969 214 Q CA 1.347 57.318 55.803 0.280 0.000 0.838 214 Q CB -0.358 28.425 28.738 0.075 0.000 0.900 214 Q HN 0.536 nan 8.270 nan 0.000 0.436 215 L N 0.140 121.488 121.223 0.209 0.000 2.056 215 L HA -0.192 4.148 4.340 0.000 0.000 0.207 215 L C 2.191 179.121 176.870 0.100 0.000 1.078 215 L CA 0.930 55.844 54.840 0.122 0.000 0.749 215 L CB -0.322 41.773 42.059 0.061 0.000 0.901 215 L HN 0.272 nan 8.230 nan 0.000 0.433 216 L N -1.639 119.660 121.223 0.127 0.000 2.141 216 L HA -0.251 4.090 4.340 0.000 0.000 0.209 216 L C 2.581 179.514 176.870 0.105 0.000 1.094 216 L CA 1.198 56.091 54.840 0.088 0.000 0.763 216 L CB -0.575 41.554 42.059 0.117 0.000 0.908 216 L HN 0.245 nan 8.230 nan 0.000 0.437 217 Y N 0.632 120.981 120.300 0.081 0.000 2.200 217 Y HA -0.194 4.357 4.550 0.001 0.000 0.290 217 Y C 2.309 178.211 175.900 0.004 0.000 1.137 217 Y CA 1.423 59.568 58.100 0.075 0.000 1.163 217 Y CB -0.079 38.488 38.460 0.178 0.000 0.988 217 Y HN -0.027 nan 8.280 nan 0.000 0.518 218 L N -0.057 121.236 121.223 0.117 0.000 2.056 218 L HA -0.195 4.145 4.340 0.000 0.000 0.207 218 L C 2.072 178.870 176.870 -0.120 0.000 1.078 218 L CA 1.837 56.634 54.840 -0.071 0.000 0.749 218 L CB -0.631 41.428 42.059 0.000 0.000 0.901 218 L HN 0.190 nan 8.230 nan 0.000 0.433 219 D N -0.093 120.267 120.400 -0.066 0.000 2.309 219 D HA -0.217 4.423 4.640 0.000 0.000 0.212 219 D C 1.947 178.232 176.300 -0.025 0.000 0.968 219 D CA 0.681 54.654 54.000 -0.045 0.000 0.882 219 D CB -0.008 40.725 40.800 -0.111 0.000 0.918 219 D HN 0.151 nan 8.370 nan 0.000 0.503 220 N N -0.058 118.564 118.700 -0.130 0.000 2.416 220 N HA -0.066 4.674 4.740 0.000 0.000 0.177 220 N C 1.358 176.733 175.510 -0.224 0.000 1.036 220 N CA 0.334 53.286 53.050 -0.162 0.000 0.901 220 N CB 0.171 38.538 38.487 -0.200 0.000 0.976 220 N HN 0.186 nan 8.380 nan 0.000 0.444 221 I N 1.022 121.425 120.570 -0.279 0.000 2.339 221 I HA -0.009 4.161 4.170 0.000 0.000 0.245 221 I C 0.922 176.917 176.117 -0.204 0.000 1.096 221 I CA 0.911 62.051 61.300 -0.266 0.000 1.408 221 I CB -0.929 36.892 38.000 -0.298 0.000 1.092 221 I HN 0.302 nan 8.210 nan 0.000 0.423 222 N N -0.684 117.916 118.700 -0.167 0.000 3.339 222 N HA 0.086 4.826 4.740 0.000 0.000 0.275 222 N C -0.584 174.916 175.510 -0.016 0.000 1.514 222 N CA -0.546 52.392 53.050 -0.187 0.000 0.879 222 N CB 1.144 39.542 38.487 -0.149 0.000 1.557 222 N HN 0.115 nan 8.380 nan 0.000 0.524 223 H N -0.859 118.147 119.070 -0.106 0.000 2.467 223 H HA 0.305 4.861 4.556 0.000 0.000 0.275 223 H C -0.487 174.784 175.328 -0.094 0.000 1.131 223 H CA -0.784 55.202 56.048 -0.103 0.000 0.989 223 H CB 0.202 29.909 29.762 -0.092 0.000 1.696 223 H HN 0.315 nan 8.280 nan 0.000 0.574 224 N N 1.300 120.008 118.700 0.013 0.000 2.424 224 N HA -0.014 4.726 4.740 0.000 0.000 0.257 224 N C -0.161 175.320 175.510 -0.048 0.000 1.250 224 N CA -0.135 52.899 53.050 -0.026 0.000 0.946 224 N CB 0.641 39.100 38.487 -0.045 0.000 1.175 224 N HN 0.253 nan 8.380 nan 0.000 0.477 225 D N 0.400 120.767 120.400 -0.056 0.000 2.506 225 D HA 0.067 4.707 4.640 0.000 0.000 0.234 225 D C -0.029 176.218 176.300 -0.088 0.000 1.143 225 D CA 0.716 54.671 54.000 -0.076 0.000 0.871 225 D CB 0.446 41.206 40.800 -0.067 0.000 1.190 225 D HN 0.282 nan 8.370 nan 0.000 0.459 226 I N 2.014 122.513 120.570 -0.118 0.000 2.389 226 I HA 0.195 4.365 4.170 0.000 0.000 0.288 226 I C 0.245 176.276 176.117 -0.144 0.000 0.999 226 I CA -0.850 60.377 61.300 -0.120 0.000 1.129 226 I CB 1.443 39.355 38.000 -0.146 0.000 1.288 226 I HN 0.117 nan 8.210 nan 0.000 0.444 227 K N 7.539 127.857 120.400 -0.137 0.000 2.156 227 K HA 0.640 4.960 4.320 0.000 0.000 0.271 227 K C -1.178 175.270 176.600 -0.254 0.000 0.995 227 K CA -0.441 55.715 56.287 -0.218 0.000 0.890 227 K CB 1.197 33.536 32.500 -0.269 0.000 1.073 227 K HN 0.580 nan 8.250 nan 0.000 0.454 228 I N 5.213 125.617 120.570 -0.275 0.000 2.468 228 I HA 0.179 4.349 4.170 0.000 0.000 0.284 228 I C -1.005 174.951 176.117 -0.268 0.000 1.038 228 I CA -0.898 60.278 61.300 -0.207 0.000 1.083 228 I CB 1.168 39.159 38.000 -0.015 0.000 1.223 228 I HN 0.610 nan 8.210 nan 0.000 0.443 229 Y N 6.464 126.620 120.300 -0.239 0.000 2.377 229 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 229 Y C 0.310 176.039 175.900 -0.284 0.000 1.108 229 Y CA -0.120 57.824 58.100 -0.260 0.000 1.308 229 Y CB 0.891 39.164 38.460 -0.312 0.000 1.216 229 Y HN 0.351 nan 8.280 nan 0.000 0.518 230 I N 3.515 123.950 120.570 -0.224 0.000 2.436 230 I HA 0.277 4.447 4.170 0.000 0.000 0.289 230 I C -0.763 175.067 176.117 -0.477 0.000 1.010 230 I CA -0.733 60.409 61.300 -0.263 0.000 1.098 230 I CB 1.818 39.728 38.000 -0.151 0.000 1.266 230 I HN 0.577 nan 8.210 nan 0.000 0.434 231 N N 4.009 122.491 118.700 -0.363 0.000 2.827 231 N HA 0.271 5.012 4.740 0.000 0.000 0.240 231 N C -1.744 173.698 175.510 -0.114 0.000 1.352 231 N CA -0.174 52.699 53.050 -0.295 0.000 0.760 231 N CB 1.289 39.545 38.487 -0.385 0.000 1.426 231 N HN 0.587 nan 8.380 nan 0.000 0.561 232 S N 2.283 117.930 115.700 -0.089 0.000 2.541 232 S HA 0.622 5.092 4.470 0.000 0.000 0.271 232 S C -2.473 172.097 174.600 -0.051 0.000 1.133 232 S CA -1.138 57.031 58.200 -0.052 0.000 0.876 232 S CB 1.757 64.925 63.200 -0.053 0.000 1.105 232 S HN 0.294 nan 8.310 nan 0.000 0.470 233 P HA 0.280 nan 4.420 nan 0.000 0.249 233 P C 0.996 178.265 177.300 -0.051 0.000 1.229 233 P CA 1.030 64.107 63.100 -0.038 0.000 0.788 233 P CB -0.227 31.470 31.700 -0.006 0.000 1.072 234 G N -0.602 108.168 108.800 -0.049 0.000 2.481 234 G HA2 0.167 4.128 3.960 0.000 0.000 0.230 234 G HA3 0.167 4.128 3.960 0.000 0.000 0.230 234 G C 0.065 174.947 174.900 -0.029 0.000 1.210 234 G CA -0.072 45.000 45.100 -0.048 0.000 0.936 234 G HN 0.649 nan 8.290 nan 0.000 0.583 235 G N -1.653 107.133 108.800 -0.022 0.000 2.384 235 G HA2 0.490 4.450 3.960 0.000 0.000 0.113 235 G HA3 0.490 4.450 3.960 0.000 0.000 0.113 235 G C 0.352 175.247 174.900 -0.009 0.000 1.224 235 G CA 1.048 46.141 45.100 -0.011 0.000 1.126 235 G HN 2.318 nan 8.290 nan 0.000 0.461 236 S N 0.544 116.240 115.700 -0.007 0.000 2.498 236 S HA 0.307 4.777 4.470 0.000 0.000 0.281 236 S C 1.854 176.449 174.600 -0.009 0.000 1.265 236 S CA 0.078 58.276 58.200 -0.004 0.000 1.071 236 S CB -0.139 63.060 63.200 -0.001 0.000 0.894 236 S HN 0.477 nan 8.310 nan 0.000 0.491 237 I N 4.808 125.375 120.570 -0.005 0.000 2.315 237 I HA -0.179 3.991 4.170 0.000 0.000 0.248 237 I C 2.266 178.383 176.117 -0.000 0.000 1.117 237 I CA 0.708 62.004 61.300 -0.007 0.000 1.404 237 I CB -0.394 37.602 38.000 -0.006 0.000 1.071 237 I HN 0.648 nan 8.210 nan 0.000 0.419 238 N N 0.942 119.647 118.700 0.008 0.000 2.025 238 N HA -0.198 4.542 4.740 0.000 0.000 0.194 238 N C 1.710 177.220 175.510 0.001 0.000 1.044 238 N CA 1.433 54.490 53.050 0.013 0.000 0.851 238 N CB -0.355 38.139 38.487 0.012 0.000 1.036 238 N HN 0.322 nan 8.380 nan 0.000 0.422 239 E N 0.288 120.486 120.200 -0.003 0.000 2.160 239 E HA -0.117 4.233 4.350 0.000 0.000 0.195 239 E C 1.977 178.565 176.600 -0.021 0.000 0.991 239 E CA 0.936 57.332 56.400 -0.006 0.000 0.810 239 E CB -0.665 29.032 29.700 -0.005 0.000 0.742 239 E HN 0.470 nan 8.360 nan 0.000 0.466 240 G N 1.129 109.910 108.800 -0.032 0.000 2.402 240 G HA2 -0.175 3.786 3.960 0.000 0.000 0.216 240 G HA3 -0.175 3.786 3.960 0.000 0.000 0.216 240 G C 1.744 176.595 174.900 -0.082 0.000 1.162 240 G CA 0.341 45.404 45.100 -0.063 0.000 0.777 240 G HN 0.180 nan 8.290 nan 0.000 0.539 241 L N 0.679 121.869 121.223 -0.054 0.000 2.141 241 L HA -0.032 4.309 4.340 0.000 0.000 0.209 241 L C 3.371 180.207 176.870 -0.057 0.000 1.094 241 L CA 0.854 55.654 54.840 -0.068 0.000 0.763 241 L CB -0.349 41.705 42.059 -0.008 0.000 0.908 241 L HN 0.313 nan 8.230 nan 0.000 0.437 242 A N 0.418 123.222 122.820 -0.025 0.000 1.902 242 A HA -0.165 4.156 4.320 0.000 0.000 0.217 242 A C 2.204 179.794 177.584 0.011 0.000 1.181 242 A CA 1.392 53.428 52.037 -0.002 0.000 0.623 242 A CB -0.563 18.442 19.000 0.009 0.000 0.818 242 A HN 0.339 nan 8.150 nan 0.000 0.443 243 I N -0.946 119.617 120.570 -0.012 0.000 2.226 243 I HA -0.219 3.952 4.170 0.000 0.000 0.245 243 I C 2.396 178.497 176.117 -0.027 0.000 1.100 243 I CA 1.024 62.329 61.300 0.008 0.000 1.374 243 I CB -0.256 37.706 38.000 -0.064 0.000 1.057 243 I HN 0.338 nan 8.210 nan 0.000 0.413 244 L N 0.808 121.941 121.223 -0.150 0.000 2.083 244 L HA -0.244 4.096 4.340 0.000 0.000 0.209 244 L C 1.936 178.802 176.870 -0.006 0.000 1.083 244 L CA 1.974 56.703 54.840 -0.185 0.000 0.752 244 L CB -0.734 41.175 42.059 -0.250 0.000 0.899 244 L HN 0.177 nan 8.230 nan 0.000 0.433 245 D N -0.532 119.869 120.400 0.002 0.000 2.097 245 D HA -0.156 4.485 4.640 0.000 0.000 0.195 245 D C 2.251 178.638 176.300 0.145 0.000 0.989 245 D CA 1.267 55.294 54.000 0.044 0.000 0.827 245 D CB -0.020 40.785 40.800 0.009 0.000 0.966 245 D HN 0.248 nan 8.370 nan 0.000 0.456 246 I N 0.338 121.022 120.570 0.189 0.000 2.315 246 I HA -0.202 3.968 4.170 0.000 0.000 0.248 246 I C 2.207 178.495 176.117 0.284 0.000 1.117 246 I CA 0.636 62.100 61.300 0.273 0.000 1.404 246 I CB -1.009 37.135 38.000 0.241 0.000 1.071 246 I HN -0.075 nan 8.210 nan 0.000 0.419 247 F N 2.144 122.120 119.950 0.043 0.000 2.091 247 F HA -0.232 4.295 4.527 0.000 0.000 0.299 247 F C 2.298 178.106 175.800 0.013 0.000 1.103 247 F CA 1.600 59.604 58.000 0.006 0.000 1.228 247 F CB -0.642 38.341 39.000 -0.028 0.000 0.984 247 F HN 0.229 nan 8.300 nan 0.000 0.477 248 N N -1.775 117.068 118.700 0.237 0.000 2.467 248 N HA -0.126 4.614 4.740 0.000 0.000 0.184 248 N C 1.645 177.258 175.510 0.170 0.000 1.106 248 N CA 0.355 53.498 53.050 0.155 0.000 0.892 248 N CB -0.324 38.249 38.487 0.145 0.000 0.969 248 N HN 0.452 nan 8.380 nan 0.000 0.454 249 Y N 2.144 122.459 120.300 0.026 0.000 2.177 249 Y HA 0.079 4.629 4.550 0.000 0.000 0.291 249 Y C 1.281 177.157 175.900 -0.040 0.000 1.117 249 Y CA -0.116 57.985 58.100 0.002 0.000 1.114 249 Y CB 0.200 38.671 38.460 0.018 0.000 1.017 249 Y HN -0.146 nan 8.280 nan 0.000 0.505 250 I N 0.449 120.912 120.570 -0.177 0.000 3.045 250 I HA -0.043 4.128 4.170 0.000 0.000 0.288 250 I C 0.593 176.527 176.117 -0.305 0.000 1.238 250 I CA -0.228 60.869 61.300 -0.339 0.000 1.396 250 I CB 0.744 38.598 38.000 -0.243 0.000 1.355 250 I HN 0.086 nan 8.210 nan 0.000 0.601 251 K N 2.435 122.565 120.400 -0.451 0.000 2.211 251 K HA 0.149 4.470 4.320 0.000 0.000 0.201 251 K C 0.529 176.908 176.600 -0.369 0.000 1.052 251 K CA 0.501 56.490 56.287 -0.496 0.000 0.973 251 K CB -0.229 31.681 32.500 -0.984 0.000 0.766 251 K HN 0.695 nan 8.250 nan 0.000 0.466 252 S N 2.253 117.753 115.700 -0.332 0.000 2.549 252 S HA 0.028 4.499 4.470 0.000 0.000 0.286 252 S C -0.164 174.328 174.600 -0.179 0.000 1.314 252 S CA -0.346 57.742 58.200 -0.188 0.000 1.062 252 S CB 0.352 63.467 63.200 -0.141 0.000 0.865 252 S HN 0.137 nan 8.310 nan 0.000 0.498 253 D N 1.549 121.868 120.400 -0.135 0.000 2.362 253 D HA 0.295 4.935 4.640 0.000 0.000 0.242 253 D C -0.040 176.159 176.300 -0.168 0.000 1.132 253 D CA 0.233 54.155 54.000 -0.130 0.000 0.907 253 D CB 0.634 41.381 40.800 -0.088 0.000 1.195 253 D HN 0.342 nan 8.370 nan 0.000 0.429 254 I N 1.639 122.095 120.570 -0.190 0.000 2.410 254 I HA 0.104 4.274 4.170 0.000 0.000 0.286 254 I C -0.021 176.016 176.117 -0.133 0.000 1.009 254 I CA -0.725 60.434 61.300 -0.236 0.000 1.111 254 I CB 1.488 39.191 38.000 -0.494 0.000 1.262 254 I HN 0.145 nan 8.210 nan 0.000 0.443 255 Q N 4.604 124.330 119.800 -0.122 0.000 2.290 255 Q HA 0.493 4.834 4.340 0.000 0.000 0.259 255 Q C -0.598 175.343 176.000 -0.098 0.000 0.941 255 Q CA -0.787 54.961 55.803 -0.093 0.000 0.912 255 Q CB 1.535 30.218 28.738 -0.093 0.000 1.244 255 Q HN 0.645 nan 8.270 nan 0.000 0.441 256 T N 0.903 115.421 114.554 -0.060 0.000 2.829 256 T HA 0.688 5.039 4.350 0.000 0.000 0.282 256 T C -0.037 174.624 174.700 -0.065 0.000 0.990 256 T CA -0.695 61.371 62.100 -0.056 0.000 1.028 256 T CB 0.592 69.451 68.868 -0.014 0.000 0.951 256 T HN 0.599 nan 8.240 nan 0.000 0.460 257 I N 3.111 123.631 120.570 -0.082 0.000 2.468 257 I HA 0.370 4.540 4.170 0.000 0.000 0.285 257 I C 0.206 176.348 176.117 0.042 0.000 1.039 257 I CA -0.839 60.464 61.300 0.004 0.000 1.074 257 I CB 2.111 40.120 38.000 0.015 0.000 1.228 257 I HN 0.895 nan 8.210 nan 0.000 0.436 258 S N 6.358 122.083 115.700 0.041 0.000 2.638 258 S HA 0.906 5.377 4.470 0.000 0.000 0.298 258 S C -0.681 173.979 174.600 0.099 0.000 1.111 258 S CA -0.537 57.636 58.200 -0.044 0.000 1.027 258 S CB 1.945 65.115 63.200 -0.050 0.000 1.064 258 S HN 0.563 nan 8.310 nan 0.000 0.525 259 F N -2.061 117.936 119.950 0.078 0.000 2.703 259 F HA 0.766 5.293 4.527 0.000 0.000 0.308 259 F C 0.447 176.278 175.800 0.052 0.000 1.126 259 F CA -0.357 57.682 58.000 0.065 0.000 0.959 259 F CB 0.746 39.780 39.000 0.056 0.000 1.297 259 F HN 1.232 nan 8.300 nan 0.000 0.441 260 G N 1.467 110.492 108.800 0.376 0.000 2.650 260 G HA2 -0.088 3.872 3.960 0.000 0.000 0.264 260 G HA3 -0.088 3.872 3.960 0.000 0.000 0.264 260 G C -1.821 173.159 174.900 0.135 0.000 1.263 260 G CA 0.071 45.324 45.100 0.254 0.000 0.960 260 G HN 1.469 nan 8.290 nan 0.000 0.548 261 L N 0.271 121.542 121.223 0.079 0.000 2.385 261 L HA 0.825 5.165 4.340 0.000 0.000 0.273 261 L C -0.493 176.365 176.870 -0.020 0.000 0.990 261 L CA -0.848 54.020 54.840 0.047 0.000 0.821 261 L CB 2.182 44.283 42.059 0.070 0.000 1.279 261 L HN 0.856 nan 8.230 nan 0.000 0.412 262 V N 4.516 124.398 119.914 -0.054 0.000 2.531 262 V HA 0.978 5.098 4.120 0.000 0.000 0.301 262 V C -0.215 175.791 176.094 -0.146 0.000 1.034 262 V CA -0.027 62.216 62.300 -0.095 0.000 0.865 262 V CB 1.249 33.017 31.823 -0.093 0.000 0.995 262 V HN 1.034 nan 8.190 nan 0.000 0.424 263 A N 3.070 125.796 122.820 -0.157 0.000 2.569 263 A HA 0.908 5.229 4.320 0.000 0.000 0.290 263 A C 0.291 177.775 177.584 -0.167 0.000 1.136 263 A CA 0.281 52.178 52.037 -0.233 0.000 0.710 263 A CB 1.707 20.526 19.000 -0.301 0.000 1.303 263 A HN 1.398 nan 8.150 nan 0.000 0.413 264 S N -1.087 114.506 115.700 -0.180 0.000 4.041 264 S HA -0.346 4.124 4.470 0.000 0.000 0.549 264 S C 1.595 176.162 174.600 -0.054 0.000 1.977 264 S CA 2.616 60.764 58.200 -0.087 0.000 4.160 264 S CB -1.101 62.060 63.200 -0.066 0.000 0.741 264 S HN 1.782 nan 8.310 nan 0.000 0.622 265 M N 1.691 121.264 119.600 -0.045 0.000 2.260 265 M HA -0.014 4.466 4.480 0.000 0.000 0.261 265 M C 2.074 178.329 176.300 -0.075 0.000 1.066 265 M CA 2.589 57.860 55.300 -0.048 0.000 1.082 265 M CB -1.092 31.477 32.600 -0.053 0.000 1.388 265 M HN 0.631 nan 8.290 nan 0.000 0.419 266 A N -1.835 120.935 122.820 -0.082 0.000 1.930 266 A HA -0.115 4.206 4.320 0.000 0.000 0.217 266 A C 2.267 179.795 177.584 -0.094 0.000 1.175 266 A CA 2.038 54.017 52.037 -0.096 0.000 0.627 266 A CB -0.868 18.077 19.000 -0.092 0.000 0.815 266 A HN 0.508 nan 8.150 nan 0.000 0.443 267 S N -0.347 115.305 115.700 -0.079 0.000 2.355 267 S HA -0.117 4.353 4.470 0.000 0.000 0.222 267 S C 1.900 176.493 174.600 -0.013 0.000 1.031 267 S CA 1.415 59.581 58.200 -0.058 0.000 0.993 267 S CB -0.443 62.717 63.200 -0.067 0.000 0.859 267 S HN 0.348 nan 8.310 nan 0.000 0.453 268 V N 2.250 122.176 119.914 0.021 0.000 2.343 268 V HA -0.159 3.961 4.120 0.000 0.000 0.247 268 V C 2.055 178.145 176.094 -0.007 0.000 1.051 268 V CA 1.443 63.810 62.300 0.113 0.000 1.036 268 V CB -0.694 31.213 31.823 0.140 0.000 0.654 268 V HN 0.456 nan 8.190 nan 0.000 0.451 269 I N -0.441 120.048 120.570 -0.136 0.000 2.286 269 I HA -0.241 3.930 4.170 0.000 0.000 0.248 269 I C 2.417 178.391 176.117 -0.239 0.000 1.115 269 I CA 1.339 62.447 61.300 -0.320 0.000 1.392 269 I CB -0.334 37.438 38.000 -0.381 0.000 1.065 269 I HN 0.337 nan 8.210 nan 0.000 0.418 270 L N 1.409 122.549 121.223 -0.138 0.000 2.017 270 L HA -0.149 4.191 4.340 0.000 0.000 0.208 270 L C 2.494 179.297 176.870 -0.111 0.000 1.073 270 L CA 2.241 57.025 54.840 -0.093 0.000 0.745 270 L CB -0.771 41.248 42.059 -0.066 0.000 0.894 270 L HN 0.162 nan 8.230 nan 0.000 0.432 271 A N -1.087 121.665 122.820 -0.113 0.000 2.066 271 A HA -0.115 4.206 4.320 0.000 0.000 0.218 271 A C 2.348 179.599 177.584 -0.555 0.000 1.157 271 A CA 1.371 53.317 52.037 -0.151 0.000 0.670 271 A CB -0.919 18.131 19.000 0.085 0.000 0.804 271 A HN 0.666 nan 8.150 nan 0.000 0.453 272 S N -0.219 115.023 115.700 -0.765 0.000 2.522 272 S HA 0.238 4.708 4.470 0.000 0.000 0.227 272 S C 1.227 175.576 174.600 -0.419 0.000 0.986 272 S CA 0.305 57.837 58.200 -1.113 0.000 0.929 272 S CB -0.877 61.893 63.200 -0.716 0.000 0.769 272 S HN 0.693 nan 8.310 nan 0.000 0.529 273 G N 1.417 110.096 108.800 -0.201 0.000 2.732 273 G HA2 0.267 4.228 3.960 0.000 0.000 0.244 273 G HA3 0.267 4.228 3.960 0.000 0.000 0.244 273 G C -0.257 174.587 174.900 -0.093 0.000 1.226 273 G CA -0.653 44.416 45.100 -0.053 0.000 0.860 273 G HN 0.405 nan 8.290 nan 0.000 0.583 274 K N 0.335 120.698 120.400 -0.062 0.000 2.491 274 K HA 0.390 4.710 4.320 0.000 0.000 0.279 274 K C 0.975 177.547 176.600 -0.047 0.000 1.026 274 K CA 0.653 56.908 56.287 -0.054 0.000 1.070 274 K CB -0.434 32.034 32.500 -0.054 0.000 0.887 274 K HN 0.668 nan 8.250 nan 0.000 0.481 275 K N 2.974 123.354 120.400 -0.034 0.000 2.491 275 K HA 0.274 4.595 4.320 0.000 0.000 0.279 275 K C 1.326 177.917 176.600 -0.016 0.000 1.026 275 K CA 0.524 56.800 56.287 -0.019 0.000 1.070 275 K CB -0.985 31.516 32.500 0.001 0.000 0.887 275 K HN 1.152 nan 8.250 nan 0.000 0.481 276 G N 1.487 110.279 108.800 -0.014 0.000 2.241 276 G HA2 -0.249 3.712 3.960 0.000 0.000 0.244 276 G HA3 -0.249 3.712 3.960 0.000 0.000 0.244 276 G C 0.887 175.778 174.900 -0.015 0.000 0.998 276 G CA 0.604 45.698 45.100 -0.010 0.000 0.621 276 G HN 0.696 nan 8.290 nan 0.000 0.519 277 K N 0.207 120.592 120.400 -0.025 0.000 2.455 277 K HA 0.254 4.574 4.320 0.000 0.000 0.206 277 K C 0.585 177.164 176.600 -0.034 0.000 1.027 277 K CA -0.326 55.942 56.287 -0.031 0.000 1.113 277 K CB 0.558 33.032 32.500 -0.042 0.000 0.850 277 K HN 0.248 nan 8.250 nan 0.000 0.503 278 R N 1.728 122.212 120.500 -0.028 0.000 2.215 278 R HA 0.264 4.604 4.340 0.000 0.000 0.337 278 R C -0.464 175.831 176.300 -0.008 0.000 1.010 278 R CA -0.198 55.886 56.100 -0.026 0.000 0.871 278 R CB 0.908 31.188 30.300 -0.033 0.000 1.134 278 R HN -0.057 nan 8.270 nan 0.000 0.477 279 K N 0.694 121.094 120.400 0.000 0.000 2.352 279 K HA 0.571 4.891 4.320 0.000 0.000 0.240 279 K C -0.649 175.979 176.600 0.047 0.000 1.017 279 K CA -0.826 55.476 56.287 0.025 0.000 0.851 279 K CB 2.326 34.847 32.500 0.036 0.000 1.261 279 K HN 0.341 nan 8.250 nan 0.000 0.451 280 S N 0.631 116.374 115.700 0.071 0.000 2.550 280 S HA 0.475 4.945 4.470 0.000 0.000 0.270 280 S C -1.322 173.361 174.600 0.139 0.000 1.145 280 S CA -0.823 57.439 58.200 0.102 0.000 0.852 280 S CB 0.759 64.002 63.200 0.073 0.000 1.119 280 S HN 0.479 nan 8.310 nan 0.000 0.465 281 L N 4.000 125.334 121.223 0.185 0.000 2.418 281 L HA 0.355 4.695 4.340 0.000 0.000 0.265 281 L C -1.425 175.563 176.870 0.196 0.000 1.143 281 L CA -2.058 52.894 54.840 0.186 0.000 0.809 281 L CB 0.769 42.950 42.059 0.203 0.000 1.124 281 L HN 0.560 nan 8.230 nan 0.000 0.456 282 P HA -0.211 nan 4.420 nan 0.000 0.214 282 P C 0.448 177.906 177.300 0.263 0.000 1.172 282 P CA 1.696 64.969 63.100 0.289 0.000 0.925 282 P CB 0.060 31.901 31.700 0.236 0.000 0.793 283 N N -2.115 116.715 118.700 0.218 0.000 2.501 283 N HA 0.017 4.757 4.740 0.000 0.000 0.195 283 N C 0.150 175.764 175.510 0.173 0.000 1.213 283 N CA -0.220 52.949 53.050 0.198 0.000 0.864 283 N CB -0.528 38.025 38.487 0.110 0.000 0.999 283 N HN 0.179 nan 8.380 nan 0.000 0.454 284 C N 1.577 120.984 119.300 0.178 0.000 2.644 284 C HA 0.271 4.731 4.460 0.000 0.000 0.417 284 C C -0.019 175.049 174.990 0.130 0.000 1.304 284 C CA -0.569 58.543 59.018 0.156 0.000 2.035 284 C CB -0.273 27.555 27.740 0.147 0.000 2.673 284 C HN 0.334 nan 8.230 nan 0.000 0.602 285 R N 5.221 125.788 120.500 0.113 0.000 2.514 285 R HA 0.690 5.030 4.340 0.000 0.000 0.301 285 R C -0.980 175.333 176.300 0.021 0.000 0.962 285 R CA -0.392 55.775 56.100 0.111 0.000 0.882 285 R CB 1.160 31.580 30.300 0.200 0.000 1.143 285 R HN 0.733 nan 8.270 nan 0.000 0.452 286 I N 3.993 124.527 120.570 -0.060 0.000 2.533 286 I HA 0.434 4.604 4.170 0.000 0.000 0.290 286 I C -0.643 175.277 176.117 -0.328 0.000 1.056 286 I CA -0.889 60.309 61.300 -0.169 0.000 1.057 286 I CB 1.820 39.737 38.000 -0.139 0.000 1.240 286 I HN 0.340 nan 8.210 nan 0.000 0.423 287 M N 5.229 124.584 119.600 -0.408 0.000 2.667 287 M HA 0.546 5.027 4.480 0.000 0.000 0.286 287 M C 0.157 176.217 176.300 -0.400 0.000 1.270 287 M CA -0.313 54.667 55.300 -0.533 0.000 0.826 287 M CB 1.875 33.893 32.600 -0.968 0.000 1.743 287 M HN 0.364 nan 8.290 nan 0.000 0.460 288 I N -0.743 119.663 120.570 -0.274 0.000 3.526 288 I HA 0.077 4.247 4.170 0.000 0.000 0.294 288 I C 0.726 176.807 176.117 -0.059 0.000 1.229 288 I CA 0.100 61.343 61.300 -0.095 0.000 1.408 288 I CB -0.166 37.855 38.000 0.036 0.000 1.127 288 I HN 0.825 nan 8.210 nan 0.000 0.439 289 H N 0.965 120.015 119.070 -0.034 0.000 2.430 289 H HA 0.285 4.841 4.556 0.000 0.000 0.359 289 H C -0.297 175.017 175.328 -0.024 0.000 1.672 289 H CA -0.527 55.520 56.048 -0.001 0.000 1.445 289 H CB 0.132 29.887 29.762 -0.012 0.000 1.642 289 H HN 0.063 nan 8.280 nan 0.000 0.593 290 Q N 1.154 121.031 119.800 0.128 0.000 2.394 290 Q HA 0.167 4.507 4.340 0.000 0.000 0.259 290 Q C -1.823 174.263 176.000 0.144 0.000 1.021 290 Q CA -1.964 53.871 55.803 0.054 0.000 0.805 290 Q CB 1.838 30.608 28.738 0.053 0.000 1.226 290 Q HN 0.672 nan 8.270 nan 0.000 0.476 291 P HA -0.138 nan 4.420 nan 0.000 0.221 291 P C 0.869 178.227 177.300 0.097 0.000 1.150 291 P CA 1.005 64.191 63.100 0.144 0.000 0.800 291 P CB 0.437 32.193 31.700 0.094 0.000 0.787 292 L N -1.562 119.696 121.223 0.058 0.000 2.418 292 L HA 0.246 4.586 4.340 0.000 0.000 0.218 292 L C 0.986 177.884 176.870 0.046 0.000 1.125 292 L CA 0.650 55.517 54.840 0.045 0.000 0.835 292 L CB -0.792 41.282 42.059 0.026 0.000 0.953 292 L HN 0.106 nan 8.230 nan 0.000 0.454 293 G N 0.874 109.707 108.800 0.056 0.000 3.014 293 G HA2 -0.191 3.769 3.960 0.000 0.000 0.683 293 G HA3 -0.191 3.769 3.960 0.000 0.000 0.683 293 G C 0.222 175.148 174.900 0.043 0.000 1.271 293 G CA -0.206 44.925 45.100 0.051 0.000 0.843 293 G HN 0.204 nan 8.290 nan 0.000 0.612 294 N N 0.051 118.780 118.700 0.048 0.000 2.635 294 N HA 0.111 4.851 4.740 0.000 0.000 0.191 294 N C 1.038 176.565 175.510 0.028 0.000 1.155 294 N CA 1.049 54.123 53.050 0.040 0.000 0.927 294 N CB 0.276 38.791 38.487 0.047 0.000 0.976 294 N HN 1.492 nan 8.380 nan 0.000 0.448 295 A N 0.272 123.108 122.820 0.027 0.000 3.158 295 A HA 0.533 4.853 4.320 0.000 0.000 0.319 295 A C 0.513 178.107 177.584 0.018 0.000 1.204 295 A CA -0.886 51.163 52.037 0.021 0.000 0.992 295 A CB -1.419 17.594 19.000 0.021 0.000 1.110 295 A HN 0.289 nan 8.150 nan 0.000 0.519 305 Q N 3.336 123.138 119.800 0.004 0.000 2.457 305 Q HA 0.331 4.671 4.340 0.000 0.000 0.285 305 Q C 1.137 177.143 176.000 0.009 0.000 1.275 305 Q CA 0.990 56.794 55.803 0.002 0.000 0.992 305 Q CB -1.207 27.528 28.738 -0.005 0.000 1.334 305 Q HN 1.565 nan 8.270 nan 0.000 0.460 306 T N 1.561 116.121 114.554 0.011 0.000 2.614 306 T HA -0.163 4.188 4.350 0.000 0.000 0.263 306 T C 1.756 176.472 174.700 0.027 0.000 1.055 306 T CA 1.482 63.593 62.100 0.019 0.000 1.162 306 T CB -0.061 68.818 68.868 0.018 0.000 0.863 306 T HN 0.783 nan 8.240 nan 0.000 0.414 307 K N 0.583 120.998 120.400 0.024 0.000 2.074 307 K HA -0.190 4.130 4.320 0.000 0.000 0.209 307 K C 2.453 179.087 176.600 0.057 0.000 1.048 307 K CA 1.513 57.822 56.287 0.037 0.000 0.926 307 K CB -0.161 32.351 32.500 0.021 0.000 0.713 307 K HN 0.211 nan 8.250 nan 0.000 0.444 308 E N 1.290 121.507 120.200 0.029 0.000 2.077 308 E HA -0.124 4.226 4.350 0.000 0.000 0.193 308 E C 1.703 178.352 176.600 0.082 0.000 0.989 308 E CA 1.151 57.572 56.400 0.034 0.000 0.800 308 E CB -0.137 29.556 29.700 -0.010 0.000 0.746 308 E HN 0.262 nan 8.360 nan 0.000 0.452 309 I N -0.105 120.495 120.570 0.051 0.000 2.286 309 I HA -0.236 3.935 4.170 0.000 0.000 0.248 309 I C 2.188 178.328 176.117 0.038 0.000 1.115 309 I CA 0.624 61.948 61.300 0.040 0.000 1.392 309 I CB -0.174 37.842 38.000 0.027 0.000 1.065 309 I HN 0.186 nan 8.210 nan 0.000 0.418 310 L N -0.255 120.999 121.223 0.051 0.000 2.156 310 L HA -0.220 4.120 4.340 0.000 0.000 0.208 310 L C 2.405 179.294 176.870 0.032 0.000 1.095 310 L CA 1.571 56.433 54.840 0.037 0.000 0.770 310 L CB -0.677 41.413 42.059 0.051 0.000 0.914 310 L HN 0.217 nan 8.230 nan 0.000 0.439 311 Y N -0.569 119.706 120.300 -0.041 0.000 2.181 311 Y HA -0.234 4.317 4.550 0.000 0.000 0.288 311 Y C 2.104 177.957 175.900 -0.078 0.000 1.146 311 Y CA 1.831 59.900 58.100 -0.052 0.000 1.164 311 Y CB -0.165 38.270 38.460 -0.042 0.000 0.982 311 Y HN 0.123 nan 8.280 nan 0.000 0.515 312 L N 0.021 121.301 121.223 0.095 0.000 2.056 312 L HA -0.214 4.127 4.340 0.000 0.000 0.207 312 L C 2.459 179.221 176.870 -0.180 0.000 1.078 312 L CA 1.642 56.479 54.840 -0.005 0.000 0.749 312 L CB -0.598 41.497 42.059 0.060 0.000 0.901 312 L HN 0.126 nan 8.230 nan 0.000 0.433 313 K N 0.650 120.918 120.400 -0.219 0.000 2.032 313 K HA -0.224 4.097 4.320 0.000 0.000 0.209 313 K C 2.590 178.674 176.600 -0.860 0.000 1.048 313 K CA 2.117 58.126 56.287 -0.465 0.000 0.927 313 K CB -0.304 32.003 32.500 -0.323 0.000 0.712 313 K HN 0.280 nan 8.250 nan 0.000 0.441 314 K N 1.158 121.257 120.400 -0.501 0.000 2.057 314 K HA -0.105 4.215 4.320 0.000 0.000 0.207 314 K C 1.920 178.382 176.600 -0.229 0.000 1.049 314 K CA 1.589 57.700 56.287 -0.293 0.000 0.931 314 K CB -0.948 31.483 32.500 -0.116 0.000 0.714 314 K HN 0.116 nan 8.250 nan 0.000 0.440 315 L N 0.048 121.041 121.223 -0.383 0.000 2.275 315 L HA 0.167 4.507 4.340 0.000 0.000 0.215 315 L C 2.204 178.983 176.870 -0.152 0.000 1.119 315 L CA 1.231 55.847 54.840 -0.373 0.000 0.790 315 L CB -0.122 41.673 42.059 -0.440 0.000 0.919 315 L HN 0.470 nan 8.230 nan 0.000 0.443 316 L N -2.467 118.662 121.223 -0.156 0.000 2.209 316 L HA -0.112 4.229 4.340 0.000 0.000 0.207 316 L C 2.131 179.048 176.870 0.080 0.000 1.094 316 L CA 0.700 55.535 54.840 -0.008 0.000 0.790 316 L CB -0.262 41.734 42.059 -0.103 0.000 0.932 316 L HN 0.171 nan 8.230 nan 0.000 0.447 317 Y N 0.009 120.332 120.300 0.039 0.000 2.114 317 Y HA -0.245 4.305 4.550 0.000 0.000 0.284 317 Y C 2.685 178.540 175.900 -0.076 0.000 1.143 317 Y CA 1.505 59.600 58.100 -0.009 0.000 1.135 317 Y CB -1.342 37.090 38.460 -0.046 0.000 0.980 317 Y HN 0.288 nan 8.280 nan 0.000 0.499 318 H N -1.843 117.200 119.070 -0.044 0.000 2.319 318 H HA -0.205 4.352 4.556 0.000 0.000 0.297 318 H C 2.135 177.298 175.328 -0.275 0.000 1.097 318 H CA 2.208 58.136 56.048 -0.199 0.000 1.285 318 H CB -1.083 28.470 29.762 -0.348 0.000 1.368 318 H HN 0.382 nan 8.280 nan 0.000 0.495 319 Y N -0.511 119.710 120.300 -0.132 0.000 2.114 319 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 319 Y C 2.532 177.992 175.900 -0.733 0.000 1.165 319 Y CA 0.677 58.477 58.100 -0.500 0.000 1.148 319 Y CB -0.252 37.996 38.460 -0.352 0.000 0.972 319 Y HN 0.151 nan 8.280 nan 0.000 0.504 320 L N -0.659 120.524 121.223 -0.067 0.000 2.093 320 L HA -0.188 4.153 4.340 0.000 0.000 0.208 320 L C 2.619 179.510 176.870 0.035 0.000 1.085 320 L CA 1.832 56.727 54.840 0.091 0.000 0.755 320 L CB -0.889 41.292 42.059 0.203 0.000 0.904 320 L HN 0.156 nan 8.230 nan 0.000 0.435 321 S N -1.034 114.641 115.700 -0.042 0.000 2.359 321 S HA -0.212 4.258 4.470 0.000 0.000 0.224 321 S C 2.253 176.813 174.600 -0.067 0.000 1.035 321 S CA 1.834 59.991 58.200 -0.071 0.000 1.018 321 S CB -0.598 62.519 63.200 -0.139 0.000 0.876 321 S HN 0.763 nan 8.310 nan 0.000 0.448 322 S N -0.065 115.555 115.700 -0.134 0.000 2.447 322 S HA 0.056 4.526 4.470 0.000 0.000 0.233 322 S C 1.635 176.286 174.600 0.085 0.000 1.006 322 S CA 0.755 58.907 58.200 -0.081 0.000 0.957 322 S CB -0.914 62.197 63.200 -0.147 0.000 0.773 322 S HN 0.691 nan 8.310 nan 0.000 0.507 323 F N 2.242 122.235 119.950 0.071 0.000 2.416 323 F HA 0.053 4.581 4.527 0.000 0.000 0.296 323 F C 2.778 178.599 175.800 0.035 0.000 1.099 323 F CA 0.716 58.752 58.000 0.059 0.000 1.427 323 F CB -0.001 39.042 39.000 0.073 0.000 1.079 323 F HN 0.435 nan 8.300 nan 0.000 0.536 324 T N -4.850 109.820 114.554 0.194 0.000 2.985 324 T HA 0.165 4.515 4.350 0.000 0.000 0.254 324 T C 0.757 175.443 174.700 -0.023 0.000 1.021 324 T CA 0.091 62.236 62.100 0.074 0.000 0.957 324 T CB 0.117 69.012 68.868 0.046 0.000 1.047 324 T HN 0.149 nan 8.240 nan 0.000 0.511 325 N N 0.196 118.885 118.700 -0.018 0.000 2.980 325 N HA -0.123 4.617 4.740 0.000 0.000 0.219 325 N C -0.505 174.942 175.510 -0.105 0.000 0.883 325 N CA 0.956 53.976 53.050 -0.050 0.000 1.018 325 N CB -0.978 37.483 38.487 -0.043 0.000 1.041 325 N HN 0.479 nan 8.380 nan 0.000 0.592 326 Q N 1.262 120.966 119.800 -0.160 0.000 2.394 326 Q HA 0.203 4.543 4.340 0.000 0.000 0.248 326 Q C 1.052 176.962 176.000 -0.149 0.000 0.992 326 Q CA 0.460 56.132 55.803 -0.218 0.000 0.888 326 Q CB 0.441 28.958 28.738 -0.369 0.000 1.257 326 Q HN 0.444 nan 8.270 nan 0.000 0.462 327 T N -3.048 111.421 114.554 -0.142 0.000 2.849 327 T HA 0.242 4.592 4.350 0.000 0.000 0.284 327 T C 1.492 176.098 174.700 -0.157 0.000 1.004 327 T CA -0.753 61.267 62.100 -0.134 0.000 1.021 327 T CB 0.566 69.367 68.868 -0.112 0.000 1.013 327 T HN 0.258 nan 8.240 nan 0.000 0.527 328 V N 1.505 121.301 119.914 -0.198 0.000 2.332 328 V HA -0.147 3.973 4.120 0.000 0.000 0.248 328 V C 2.682 178.649 176.094 -0.213 0.000 1.055 328 V CA 2.039 64.190 62.300 -0.248 0.000 1.038 328 V CB -1.195 30.428 31.823 -0.333 0.000 0.651 328 V HN 0.852 nan 8.190 nan 0.000 0.450 329 E N 0.374 120.479 120.200 -0.158 0.000 2.077 329 E HA -0.142 4.208 4.350 0.000 0.000 0.193 329 E C 2.304 178.824 176.600 -0.135 0.000 0.989 329 E CA 1.786 58.106 56.400 -0.133 0.000 0.800 329 E CB -0.783 28.862 29.700 -0.093 0.000 0.746 329 E HN 0.608 nan 8.360 nan 0.000 0.452 330 T N 1.349 115.835 114.554 -0.114 0.000 2.701 330 T HA -0.088 4.262 4.350 0.000 0.000 0.263 330 T C 1.777 176.452 174.700 -0.042 0.000 1.040 330 T CA 0.926 62.987 62.100 -0.066 0.000 1.147 330 T CB -0.160 68.669 68.868 -0.065 0.000 0.865 330 T HN 0.025 nan 8.240 nan 0.000 0.426 331 I N 1.535 122.057 120.570 -0.080 0.000 2.118 331 I HA -0.189 3.981 4.170 0.000 0.000 0.241 331 I C 2.588 178.496 176.117 -0.348 0.000 1.070 331 I CA 1.647 62.894 61.300 -0.088 0.000 1.327 331 I CB -1.209 36.719 38.000 -0.119 0.000 1.034 331 I HN 0.425 nan 8.210 nan 0.000 0.405 332 E N 1.045 120.881 120.200 -0.608 0.000 2.051 332 E HA -0.254 4.096 4.350 0.000 0.000 0.192 332 E C 2.457 178.882 176.600 -0.292 0.000 0.991 332 E CA 2.018 57.967 56.400 -0.753 0.000 0.799 332 E CB 0.076 29.424 29.700 -0.587 0.000 0.748 332 E HN 0.195 nan 8.360 nan 0.000 0.449 333 K N 0.603 120.896 120.400 -0.178 0.000 2.032 333 K HA -0.180 4.141 4.320 0.000 0.000 0.209 333 K C 1.605 178.170 176.600 -0.059 0.000 1.048 333 K CA 2.092 58.323 56.287 -0.094 0.000 0.927 333 K CB -0.828 31.625 32.500 -0.078 0.000 0.712 333 K HN 0.377 nan 8.250 nan 0.000 0.441 334 D N -0.394 119.988 120.400 -0.031 0.000 2.219 334 D HA -0.048 4.592 4.640 0.000 0.000 0.205 334 D C 2.003 178.361 176.300 0.098 0.000 0.970 334 D CA 1.529 55.557 54.000 0.047 0.000 0.851 334 D CB -0.335 40.562 40.800 0.161 0.000 0.943 334 D HN 0.424 nan 8.370 nan 0.000 0.488 335 S N 0.234 115.954 115.700 0.035 0.000 2.414 335 S HA -0.107 4.363 4.470 0.000 0.000 0.227 335 S C 1.406 176.067 174.600 0.101 0.000 1.022 335 S CA 0.775 59.038 58.200 0.105 0.000 0.958 335 S CB 0.069 63.333 63.200 0.106 0.000 0.797 335 S HN 0.053 nan 8.310 nan 0.000 0.493 336 D N 1.552 121.975 120.400 0.038 0.000 2.178 336 D HA -0.076 4.565 4.640 0.000 0.000 0.202 336 D C 1.708 178.013 176.300 0.009 0.000 0.974 336 D CA 0.819 54.837 54.000 0.030 0.000 0.841 336 D CB -0.208 40.597 40.800 0.009 0.000 0.953 336 D HN 0.652 nan 8.370 nan 0.000 0.478 337 R N 0.904 121.410 120.500 0.010 0.000 2.480 337 R HA 0.068 4.408 4.340 0.000 0.000 0.277 337 R C -0.600 175.703 176.300 0.006 0.000 1.008 337 R CA -0.207 55.895 56.100 0.003 0.000 1.090 337 R CB -0.224 30.075 30.300 -0.002 0.000 1.234 337 R HN -0.245 nan 8.270 nan 0.000 0.549 338 D N 1.637 121.982 120.400 -0.091 0.000 2.755 338 D HA -0.264 4.376 4.640 0.000 0.000 0.227 338 D C -0.988 175.345 176.300 0.055 0.000 1.211 338 D CA 1.093 54.850 54.000 -0.406 0.000 0.663 338 D CB -1.032 39.462 40.800 -0.509 0.000 0.983 338 D HN 0.433 nan 8.370 nan 0.000 0.407 339 Y N 1.060 121.396 120.300 0.060 0.000 2.359 339 Y HA 0.302 4.852 4.550 0.000 0.000 0.334 339 Y C -0.766 175.182 175.900 0.081 0.000 1.058 339 Y CA -0.761 57.396 58.100 0.095 0.000 1.244 339 Y CB 0.302 38.770 38.460 0.015 0.000 1.187 339 Y HN 0.005 nan 8.280 nan 0.000 0.510 340 Y N 6.629 126.859 120.300 -0.117 0.000 2.331 340 Y HA 0.471 5.021 4.550 0.000 0.000 0.338 340 Y C -0.054 175.548 175.900 -0.496 0.000 0.992 340 Y CA -0.636 57.319 58.100 -0.241 0.000 1.121 340 Y CB 1.217 39.662 38.460 -0.025 0.000 1.184 340 Y HN 0.535 nan 8.280 nan 0.000 0.469 341 M N 3.347 122.712 119.600 -0.391 0.000 2.578 341 M HA 0.357 4.837 4.480 0.000 0.000 0.321 341 M C -0.567 175.702 176.300 -0.052 0.000 1.182 341 M CA -0.977 54.133 55.300 -0.317 0.000 0.965 341 M CB 1.688 34.027 32.600 -0.435 0.000 1.694 341 M HN 0.728 nan 8.290 nan 0.000 0.461 342 N N 0.985 119.713 118.700 0.046 0.000 2.458 342 N HA 0.550 5.290 4.740 0.000 0.000 0.271 342 N C 0.567 176.147 175.510 0.116 0.000 1.210 342 N CA -0.398 52.748 53.050 0.161 0.000 0.978 342 N CB 0.413 39.091 38.487 0.318 0.000 1.206 342 N HN 0.695 nan 8.380 nan 0.000 0.536 343 A N 0.063 123.002 122.820 0.198 0.000 1.884 343 A HA -0.233 4.088 4.320 0.000 0.000 0.219 343 A C 1.907 179.413 177.584 -0.130 0.000 1.197 343 A CA 1.946 54.030 52.037 0.078 0.000 0.637 343 A CB -1.193 17.930 19.000 0.204 0.000 0.827 343 A HN 0.702 nan 8.150 nan 0.000 0.450 344 L N 0.125 121.055 121.223 -0.488 0.000 2.012 344 L HA -0.187 4.153 4.340 0.000 0.000 0.210 344 L C 2.255 178.990 176.870 -0.224 0.000 1.073 344 L CA 2.640 57.135 54.840 -0.575 0.000 0.748 344 L CB -0.845 40.554 42.059 -1.101 0.000 0.891 344 L HN 0.575 nan 8.230 nan 0.000 0.431 345 E N -0.448 119.679 120.200 -0.120 0.000 2.160 345 E HA -0.223 4.127 4.350 0.000 0.000 0.195 345 E C 2.138 178.759 176.600 0.035 0.000 0.991 345 E CA 1.067 57.469 56.400 0.003 0.000 0.810 345 E CB -0.349 29.378 29.700 0.045 0.000 0.742 345 E HN 0.673 nan 8.360 nan 0.000 0.466 346 A N 1.870 124.681 122.820 -0.014 0.000 1.933 346 A HA -0.230 4.091 4.320 0.000 0.000 0.218 346 A C 2.095 179.722 177.584 0.071 0.000 1.175 346 A CA 1.619 53.665 52.037 0.015 0.000 0.628 346 A CB -0.361 18.627 19.000 -0.020 0.000 0.814 346 A HN 0.098 nan 8.150 nan 0.000 0.444 347 K N -0.278 120.130 120.400 0.014 0.000 2.025 347 K HA -0.194 4.126 4.320 0.000 0.000 0.207 347 K C 2.125 178.748 176.600 0.039 0.000 1.049 347 K CA 1.651 57.946 56.287 0.013 0.000 0.933 347 K CB -0.258 32.219 32.500 -0.037 0.000 0.714 347 K HN 0.618 nan 8.250 nan 0.000 0.438 348 Q N -0.898 118.925 119.800 0.039 0.000 2.226 348 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 348 Q C 1.732 177.792 176.000 0.099 0.000 0.975 348 Q CA 1.405 57.239 55.803 0.052 0.000 0.866 348 Q CB -0.136 28.631 28.738 0.048 0.000 0.915 348 Q HN 0.402 nan 8.270 nan 0.000 0.440 349 Y N -0.058 120.251 120.300 0.015 0.000 2.395 349 Y HA 0.023 4.573 4.550 0.000 0.000 0.293 349 Y C 1.454 177.372 175.900 0.031 0.000 1.123 349 Y CA 1.411 59.532 58.100 0.036 0.000 1.227 349 Y CB 0.382 38.872 38.460 0.051 0.000 1.012 349 Y HN 0.204 nan 8.280 nan 0.000 0.552 350 G N -0.489 108.386 108.800 0.126 0.000 2.148 350 G HA2 -0.255 3.705 3.960 0.000 0.000 0.203 350 G HA3 -0.255 3.705 3.960 0.000 0.000 0.203 350 G C 0.926 175.897 174.900 0.119 0.000 0.993 350 G CA 0.309 45.453 45.100 0.073 0.000 0.661 350 G HN 0.412 nan 8.290 nan 0.000 0.518 351 I N 0.610 121.279 120.570 0.164 0.000 2.500 351 I HA 0.218 4.389 4.170 0.000 0.000 0.252 351 I C 1.570 177.720 176.117 0.055 0.000 1.142 351 I CA 1.380 62.757 61.300 0.129 0.000 1.451 351 I CB -0.077 37.995 38.000 0.119 0.000 1.093 351 I HN 0.506 nan 8.210 nan 0.000 0.430 352 I N -3.940 116.656 120.570 0.043 0.000 3.042 352 I HA 0.393 4.563 4.170 0.000 0.000 0.310 352 I C -0.231 175.894 176.117 0.013 0.000 1.117 352 I CA -0.775 60.534 61.300 0.016 0.000 1.003 352 I CB 1.859 39.866 38.000 0.012 0.000 1.228 352 I HN -0.217 nan 8.210 nan 0.000 0.443 353 D N 1.089 121.491 120.400 0.004 0.000 2.277 353 D HA 0.044 4.684 4.640 0.000 0.000 0.209 353 D C 0.018 176.318 176.300 -0.000 0.000 0.970 353 D CA 1.007 55.009 54.000 0.003 0.000 0.874 353 D CB 0.545 41.344 40.800 -0.001 0.000 0.982 353 D HN 0.794 nan 8.370 nan 0.000 0.504 354 E N -0.408 119.794 120.200 0.003 0.000 2.390 354 E HA 0.413 4.763 4.350 0.000 0.000 0.280 354 E C -1.403 175.205 176.600 0.013 0.000 0.992 354 E CA -0.828 55.573 56.400 0.002 0.000 0.790 354 E CB 1.940 31.645 29.700 0.009 0.000 1.248 354 E HN -0.311 nan 8.360 nan 0.000 0.447 355 V N 3.173 123.092 119.914 0.007 0.000 2.385 355 V HA 0.230 4.350 4.120 0.000 0.000 0.269 355 V C 0.438 176.572 176.094 0.067 0.000 1.043 355 V CA -0.547 61.775 62.300 0.037 0.000 0.906 355 V CB 0.538 32.365 31.823 0.008 0.000 0.995 355 V HN 0.612 nan 8.190 nan 0.000 0.467 356 I N 3.955 124.577 120.570 0.087 0.000 2.668 356 I HA 0.170 4.340 4.170 0.000 0.000 0.285 356 I C 1.063 177.239 176.117 0.098 0.000 1.168 356 I CA 0.535 61.889 61.300 0.090 0.000 1.424 356 I CB 0.289 38.352 38.000 0.105 0.000 1.377 356 I HN 0.847 nan 8.210 nan 0.000 0.560 357 E N 4.920 125.169 120.200 0.082 0.000 2.331 357 E HA 0.455 4.806 4.350 0.000 0.000 0.272 357 E C -0.104 176.539 176.600 0.072 0.000 1.036 357 E CA -0.464 55.986 56.400 0.082 0.000 0.864 357 E CB 1.565 31.305 29.700 0.066 0.000 1.035 357 E HN 0.643 nan 8.360 nan 0.000 0.408 358 T N 0.029 114.624 114.554 0.068 0.000 2.887 358 T HA 0.388 4.738 4.350 0.000 0.000 0.292 358 T C 0.526 175.246 174.700 0.033 0.000 1.087 358 T CA -0.419 61.709 62.100 0.048 0.000 1.009 358 T CB 1.135 70.029 68.868 0.044 0.000 1.203 358 T HN 0.425 nan 8.240 nan 0.000 0.518 359 K N 0.378 120.789 120.400 0.019 0.000 2.515 359 K HA 0.098 4.419 4.320 0.000 0.000 0.196 359 K C 0.157 176.757 176.600 0.000 0.000 1.038 359 K CA 0.437 56.730 56.287 0.010 0.000 0.967 359 K CB -0.135 32.367 32.500 0.003 0.000 0.780 359 K HN 0.238 nan 8.250 nan 0.000 0.483 360 L N 2.069 123.290 121.223 -0.002 0.000 2.342 360 L HA 0.321 4.661 4.340 0.000 0.000 0.276 360 L C -2.621 174.239 176.870 -0.017 0.000 0.997 360 L CA -2.447 52.379 54.840 -0.024 0.000 0.838 360 L CB 1.144 43.176 42.059 -0.045 0.000 1.224 360 L HN -0.160 nan 8.230 nan 0.000 0.416 361 P HA 0.114 nan 4.420 nan 0.000 0.275 361 P C -0.979 176.279 177.300 -0.069 0.000 1.228 361 P CA -0.180 62.923 63.100 0.004 0.000 0.786 361 P CB 0.667 32.375 31.700 0.013 0.000 0.927 362 H N 3.761 122.730 119.070 -0.168 0.000 2.690 362 H HA 0.142 4.699 4.556 0.000 0.000 0.314 362 H C -1.519 173.550 175.328 -0.431 0.000 1.069 362 H CA -1.609 54.182 56.048 -0.428 0.000 1.436 362 H CB 0.901 30.139 29.762 -0.874 0.000 1.462 362 H HN 0.190 nan 8.280 nan 0.000 0.511 363 P HA -0.145 nan 4.420 nan 0.000 0.224 363 P C -0.397 176.795 177.300 -0.179 0.000 1.142 363 P CA 1.289 64.098 63.100 -0.486 0.000 0.778 363 P CB 0.012 31.238 31.700 -0.789 0.000 0.764 364 Y N -3.896 116.507 120.300 0.171 0.000 2.707 364 Y HA 0.378 4.928 4.550 0.000 0.000 0.249 364 Y C 0.661 176.815 175.900 0.422 0.000 1.166 364 Y CA -1.242 56.977 58.100 0.198 0.000 1.184 364 Y CB -0.541 38.031 38.460 0.186 0.000 1.240 364 Y HN -0.108 nan 8.280 nan 0.000 0.547 365 F N 0.000 120.079 119.950 0.215 0.000 2.286 365 F HA 0.000 4.527 4.527 0.000 0.000 0.279 365 F CA 0.000 58.067 58.000 0.111 0.000 1.383 365 F CB 0.000 39.038 39.000 0.063 0.000 1.145 365 F HN 0.000 nan 8.300 nan 0.000 0.574