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_G DATA FIRST_RESID 177 DATA SEQUENCE HMDIKDMKKD VKLFFFKKRI IYLTDEINKK TADELISQLL YLDNINHNDI DATA SEQUENCE KIYINSPGGS INEGLAILDI FNYIKSDIQT ISFGLVASMA SVILASGKKG DATA SEQUENCE KRKSLPNCRI MIHQPXXXXX XXXXXXXIQT KEILYLKKLL YHYLSSFTNQ DATA SEQUENCE TVETIEKDSD RDYYMNALEA KQYGIIDEVI ETKLPHPYFN 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 0.000 175.313 175.328 -0.025 0.000 0.993 177 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 177 H CB 0.000 29.773 29.762 0.018 0.000 1.292 178 M N 0.955 120.535 119.600 -0.035 0.000 3.124 178 M HA 0.632 5.039 4.480 -0.123 0.000 0.298 178 M C 0.217 176.488 176.300 -0.048 0.000 1.403 178 M CA 0.369 55.629 55.300 -0.068 0.000 0.651 178 M CB -1.109 31.450 32.600 -0.069 0.000 1.412 178 M HN 1.736 nan 8.290 nan 0.000 0.477 179 D N 1.505 121.890 120.400 -0.024 0.000 2.767 179 D HA 0.573 5.140 4.640 -0.123 0.000 0.231 179 D C -0.269 176.025 176.300 -0.009 0.000 1.105 179 D CA 0.149 54.147 54.000 -0.004 0.000 1.024 179 D CB -0.491 40.323 40.800 0.024 0.000 1.123 179 D HN 0.803 nan 8.370 nan 0.000 0.470 180 I N 0.025 120.575 120.570 -0.033 0.000 2.418 180 I HA 0.464 4.561 4.170 -0.123 0.000 0.287 180 I C 1.437 177.539 176.117 -0.025 0.000 1.008 180 I CA -0.614 60.665 61.300 -0.035 0.000 1.104 180 I CB 2.068 40.022 38.000 -0.078 0.000 1.264 180 I HN 0.251 nan 8.210 nan 0.000 0.438 181 K N 4.147 124.540 120.400 -0.012 0.000 2.313 181 K HA 0.093 4.339 4.320 -0.123 0.000 0.197 181 K C 0.429 177.022 176.600 -0.011 0.000 1.061 181 K CA 0.579 56.860 56.287 -0.010 0.000 0.980 181 K CB 0.221 32.719 32.500 -0.003 0.000 0.888 181 K HN 0.715 nan 8.250 nan 0.000 0.502 182 D N -1.239 119.155 120.400 -0.009 0.000 2.269 182 D HA 0.288 4.855 4.640 -0.123 0.000 0.244 182 D C 0.126 176.417 176.300 -0.014 0.000 0.992 182 D CA -0.568 53.426 54.000 -0.010 0.000 0.894 182 D CB 1.968 42.766 40.800 -0.004 0.000 1.248 182 D HN 0.086 nan 8.370 nan 0.000 0.468 183 M N 2.259 121.849 119.600 -0.016 0.000 2.428 183 M HA 0.115 4.521 4.480 -0.123 0.000 0.239 183 M C 0.701 176.993 176.300 -0.014 0.000 1.121 183 M CA 0.336 55.624 55.300 -0.020 0.000 1.019 183 M CB 0.269 32.856 32.600 -0.022 0.000 1.485 183 M HN 0.280 nan 8.290 nan 0.000 0.484 184 K N -0.305 120.089 120.400 -0.009 0.000 2.378 184 K HA 0.226 4.472 4.320 -0.123 0.000 0.222 184 K C 2.213 178.813 176.600 0.000 0.000 1.178 184 K CA 0.693 56.974 56.287 -0.010 0.000 0.827 184 K CB -0.289 32.203 32.500 -0.015 0.000 1.412 184 K HN 0.013 nan 8.250 nan 0.000 0.443 185 K N 1.849 122.249 120.400 0.000 0.000 2.063 185 K HA -0.182 4.064 4.320 -0.123 0.000 0.208 185 K C 1.666 178.285 176.600 0.031 0.000 1.048 185 K CA 2.432 58.723 56.287 0.007 0.000 0.928 185 K CB -1.002 31.497 32.500 -0.002 0.000 0.713 185 K HN 0.132 nan 8.250 nan 0.000 0.442 186 D N 0.006 120.424 120.400 0.030 0.000 2.178 186 D HA -0.057 4.509 4.640 -0.123 0.000 0.202 186 D C 1.890 178.239 176.300 0.081 0.000 0.974 186 D CA 1.097 55.126 54.000 0.049 0.000 0.841 186 D CB -0.098 40.715 40.800 0.023 0.000 0.953 186 D HN 0.197 nan 8.370 nan 0.000 0.478 187 V N 1.005 120.956 119.914 0.062 0.000 2.358 187 V HA -0.190 3.857 4.120 -0.123 0.000 0.246 187 V C 2.312 178.565 176.094 0.263 0.000 1.047 187 V CA 1.341 63.697 62.300 0.094 0.000 1.035 187 V CB -0.213 31.658 31.823 0.080 0.000 0.658 187 V HN 0.114 nan 8.190 nan 0.000 0.452 188 K N -0.269 120.256 120.400 0.209 0.000 2.097 188 K HA -0.099 4.147 4.320 -0.123 0.000 0.205 188 K C 2.031 178.826 176.600 0.326 0.000 1.050 188 K CA 1.115 57.562 56.287 0.265 0.000 0.938 188 K CB -0.781 31.774 32.500 0.091 0.000 0.718 188 K HN 0.351 nan 8.250 nan 0.000 0.442 189 L N 0.646 122.005 121.223 0.226 0.000 2.046 189 L HA -0.116 4.150 4.340 -0.123 0.000 0.208 189 L C 2.195 179.230 176.870 0.274 0.000 1.077 189 L CA 1.385 56.365 54.840 0.234 0.000 0.747 189 L CB -0.647 41.500 42.059 0.147 0.000 0.896 189 L HN 0.116 nan 8.230 nan 0.000 0.432 190 F N -0.569 119.419 119.950 0.064 0.000 2.126 190 F HA -0.261 4.194 4.527 -0.120 0.000 0.299 190 F C 1.944 177.727 175.800 -0.029 0.000 1.096 190 F CA 1.743 59.710 58.000 -0.054 0.000 1.255 190 F CB -0.503 38.362 39.000 -0.225 0.000 0.997 190 F HN 0.086 nan 8.300 nan 0.000 0.479 191 F N -0.921 119.171 119.950 0.237 0.000 2.186 191 F HA -0.124 4.328 4.527 -0.124 0.000 0.299 191 F C 2.309 178.192 175.800 0.139 0.000 1.090 191 F CA 1.294 59.395 58.000 0.168 0.000 1.307 191 F CB -0.788 38.491 39.000 0.466 0.000 1.019 191 F HN 0.066 nan 8.300 nan 0.000 0.489 192 F N 1.377 121.476 119.950 0.249 0.000 2.161 192 F HA -0.220 4.233 4.527 -0.123 0.000 0.300 192 F C 2.144 177.989 175.800 0.076 0.000 1.089 192 F CA 1.580 59.675 58.000 0.159 0.000 1.282 192 F CB -0.246 38.829 39.000 0.124 0.000 1.010 192 F HN -0.211 nan 8.300 nan 0.000 0.485 193 K N 0.056 120.425 120.400 -0.050 0.000 2.283 193 K HA -0.100 4.146 4.320 -0.123 0.000 0.202 193 K C 1.213 177.674 176.600 -0.230 0.000 1.048 193 K CA 0.918 57.097 56.287 -0.179 0.000 0.948 193 K CB -0.084 32.352 32.500 -0.106 0.000 0.742 193 K HN 0.279 nan 8.250 nan 0.000 0.458 194 K N 0.683 120.946 120.400 -0.229 0.000 2.446 194 K HA 0.150 4.397 4.320 -0.123 0.000 0.203 194 K C -0.518 176.024 176.600 -0.096 0.000 1.027 194 K CA -0.062 56.111 56.287 -0.189 0.000 1.166 194 K CB 0.402 32.756 32.500 -0.244 0.000 0.869 194 K HN 0.073 nan 8.250 nan 0.000 0.504 195 R N 0.544 120.961 120.500 -0.139 0.000 3.531 195 R HA -0.158 4.109 4.340 -0.123 0.000 0.280 195 R C -0.700 175.584 176.300 -0.028 0.000 1.130 195 R CA 0.600 56.623 56.100 -0.129 0.000 0.757 195 R CB -2.201 28.020 30.300 -0.132 0.000 1.218 195 R HN 0.236 nan 8.270 nan 0.000 0.454 196 I N 1.301 121.930 120.570 0.098 0.000 2.418 196 I HA 0.457 4.553 4.170 -0.123 0.000 0.287 196 I C 0.314 176.599 176.117 0.279 0.000 1.008 196 I CA -0.802 60.575 61.300 0.128 0.000 1.104 196 I CB 1.642 39.780 38.000 0.230 0.000 1.264 196 I HN 0.013 nan 8.210 nan 0.000 0.438 197 I N 5.600 126.265 120.570 0.157 0.000 2.569 197 I HA 0.355 4.451 4.170 -0.123 0.000 0.296 197 I C -1.235 174.984 176.117 0.170 0.000 1.028 197 I CA -0.836 60.633 61.300 0.281 0.000 1.082 197 I CB 2.045 40.192 38.000 0.245 0.000 1.264 197 I HN 0.344 nan 8.210 nan 0.000 0.429 198 Y N 5.533 125.937 120.300 0.173 0.000 2.369 198 Y HA 0.362 4.839 4.550 -0.122 0.000 0.337 198 Y C -0.142 175.813 175.900 0.092 0.000 0.961 198 Y CA -0.757 57.438 58.100 0.159 0.000 1.186 198 Y CB 1.367 39.922 38.460 0.157 0.000 1.139 198 Y HN 0.314 nan 8.280 nan 0.000 0.494 199 L N 5.081 126.393 121.223 0.148 0.000 2.556 199 L HA 0.338 4.604 4.340 -0.123 0.000 0.245 199 L C 0.603 177.507 176.870 0.056 0.000 1.174 199 L CA -0.017 54.877 54.840 0.090 0.000 1.117 199 L CB -0.360 41.731 42.059 0.053 0.000 1.409 199 L HN 0.655 nan 8.230 nan 0.000 0.411 200 T N -1.757 112.865 114.554 0.112 0.000 3.268 200 T HA 0.461 4.737 4.350 -0.123 0.000 0.258 200 T C -0.079 174.672 174.700 0.086 0.000 0.966 200 T CA -0.535 61.628 62.100 0.105 0.000 0.952 200 T CB -0.197 68.799 68.868 0.213 0.000 1.132 200 T HN 0.467 nan 8.240 nan 0.000 0.536 201 D N -0.035 120.400 120.400 0.058 0.000 2.677 201 D HA 0.268 4.834 4.640 -0.123 0.000 0.298 201 D C -1.076 175.242 176.300 0.031 0.000 1.250 201 D CA -0.689 53.338 54.000 0.046 0.000 0.888 201 D CB 1.722 42.548 40.800 0.044 0.000 1.397 201 D HN 0.242 nan 8.370 nan 0.000 0.461 202 E N 0.452 120.668 120.200 0.026 0.000 2.415 202 E HA 0.196 4.473 4.350 -0.123 0.000 0.262 202 E C -0.269 176.336 176.600 0.010 0.000 1.038 202 E CA -0.146 56.264 56.400 0.017 0.000 0.921 202 E CB 0.536 30.246 29.700 0.016 0.000 0.950 202 E HN 0.340 nan 8.360 nan 0.000 0.438 203 I N 5.445 126.015 120.570 0.001 0.000 2.301 203 I HA 0.181 4.277 4.170 -0.123 0.000 0.292 203 I C 0.320 176.433 176.117 -0.007 0.000 1.046 203 I CA -0.127 61.169 61.300 -0.007 0.000 1.282 203 I CB 0.017 38.005 38.000 -0.021 0.000 1.409 203 I HN 0.534 nan 8.210 nan 0.000 0.484 204 N N 4.233 122.931 118.700 -0.004 0.000 3.278 204 N HA 0.315 4.981 4.740 -0.123 0.000 0.307 204 N C 0.359 175.867 175.510 -0.003 0.000 1.551 204 N CA -0.861 52.187 53.050 -0.004 0.000 0.794 204 N CB 1.284 39.771 38.487 -0.000 0.000 1.770 204 N HN 0.078 nan 8.380 nan 0.000 0.612 205 K N 0.889 121.287 120.400 -0.003 0.000 2.001 205 K HA -0.187 4.059 4.320 -0.123 0.000 0.214 205 K C 1.984 178.585 176.600 0.001 0.000 1.050 205 K CA 2.009 58.295 56.287 -0.002 0.000 0.934 205 K CB -0.339 32.159 32.500 -0.002 0.000 0.718 205 K HN 0.562 nan 8.250 nan 0.000 0.443 206 K N -0.808 119.593 120.400 0.001 0.000 2.026 206 K HA -0.137 4.109 4.320 -0.123 0.000 0.208 206 K C 1.944 178.546 176.600 0.004 0.000 1.048 206 K CA 2.011 58.300 56.287 0.002 0.000 0.929 206 K CB -0.329 32.172 32.500 0.001 0.000 0.713 206 K HN 0.167 nan 8.250 nan 0.000 0.439 207 T N 0.726 115.284 114.554 0.006 0.000 2.708 207 T HA -0.117 4.159 4.350 -0.123 0.000 0.266 207 T C 1.847 176.556 174.700 0.015 0.000 1.037 207 T CA 1.386 63.493 62.100 0.011 0.000 1.146 207 T CB -0.335 68.541 68.868 0.013 0.000 0.865 207 T HN 0.451 nan 8.240 nan 0.000 0.435 208 A N 1.471 124.296 122.820 0.008 0.000 1.908 208 A HA -0.170 4.076 4.320 -0.123 0.000 0.218 208 A C 2.060 179.658 177.584 0.022 0.000 1.181 208 A CA 2.223 54.266 52.037 0.009 0.000 0.627 208 A CB -0.900 18.097 19.000 -0.006 0.000 0.818 208 A HN 0.580 nan 8.150 nan 0.000 0.445 209 D N -0.785 119.625 120.400 0.017 0.000 2.178 209 D HA -0.144 4.422 4.640 -0.123 0.000 0.201 209 D C 1.853 178.168 176.300 0.025 0.000 0.980 209 D CA 1.585 55.598 54.000 0.021 0.000 0.842 209 D CB -0.086 40.721 40.800 0.013 0.000 0.948 209 D HN 0.644 nan 8.370 nan 0.000 0.472 210 E N -0.789 119.421 120.200 0.017 0.000 2.076 210 E HA -0.078 4.199 4.350 -0.123 0.000 0.190 210 E C 1.926 178.542 176.600 0.027 0.000 0.979 210 E CA 0.282 56.684 56.400 0.003 0.000 0.807 210 E CB -0.029 29.662 29.700 -0.014 0.000 0.761 210 E HN 0.234 nan 8.360 nan 0.000 0.454 211 L N 1.254 122.509 121.223 0.054 0.000 2.017 211 L HA -0.151 4.115 4.340 -0.123 0.000 0.208 211 L C 2.025 178.979 176.870 0.139 0.000 1.073 211 L CA 1.560 56.461 54.840 0.102 0.000 0.745 211 L CB -0.293 41.832 42.059 0.110 0.000 0.894 211 L HN 0.119 nan 8.230 nan 0.000 0.432 212 I N -1.142 119.499 120.570 0.119 0.000 2.208 212 I HA -0.317 3.780 4.170 -0.123 0.000 0.245 212 I C 2.378 178.587 176.117 0.152 0.000 1.097 212 I CA 1.412 62.796 61.300 0.140 0.000 1.363 212 I CB -0.453 37.608 38.000 0.102 0.000 1.051 212 I HN 0.221 nan 8.210 nan 0.000 0.413 213 S N 0.116 115.888 115.700 0.121 0.000 2.368 213 S HA -0.253 4.144 4.470 -0.123 0.000 0.225 213 S C 1.957 176.678 174.600 0.202 0.000 1.030 213 S CA 1.368 59.648 58.200 0.133 0.000 0.999 213 S CB -0.291 62.954 63.200 0.074 0.000 0.844 213 S HN 0.476 nan 8.310 nan 0.000 0.459 214 Q N 0.486 120.398 119.800 0.187 0.000 2.079 214 Q HA 0.042 4.308 4.340 -0.123 0.000 0.200 214 Q C 2.203 178.462 176.000 0.432 0.000 0.974 214 Q CA 0.986 56.988 55.803 0.332 0.000 0.840 214 Q CB -0.283 28.574 28.738 0.199 0.000 0.898 214 Q HN 0.453 nan 8.270 nan 0.000 0.430 215 L N 0.125 121.519 121.223 0.285 0.000 2.027 215 L HA -0.199 4.067 4.340 -0.123 0.000 0.206 215 L C 2.240 179.221 176.870 0.185 0.000 1.074 215 L CA 0.993 55.961 54.840 0.213 0.000 0.745 215 L CB -0.366 41.807 42.059 0.190 0.000 0.898 215 L HN 0.267 nan 8.230 nan 0.000 0.433 216 L N -1.543 119.801 121.223 0.202 0.000 2.131 216 L HA -0.267 3.999 4.340 -0.123 0.000 0.210 216 L C 2.566 179.529 176.870 0.154 0.000 1.092 216 L CA 1.248 56.188 54.840 0.167 0.000 0.759 216 L CB -0.580 41.590 42.059 0.186 0.000 0.903 216 L HN 0.259 nan 8.230 nan 0.000 0.435 217 Y N 0.496 120.870 120.300 0.124 0.000 2.184 217 Y HA -0.194 4.285 4.550 -0.119 0.000 0.290 217 Y C 2.314 178.240 175.900 0.044 0.000 1.129 217 Y CA 1.408 59.578 58.100 0.116 0.000 1.144 217 Y CB -0.096 38.497 38.460 0.222 0.000 0.995 217 Y HN -0.036 nan 8.280 nan 0.000 0.513 218 L N 0.033 121.322 121.223 0.111 0.000 2.046 218 L HA -0.215 4.051 4.340 -0.123 0.000 0.208 218 L C 2.077 178.849 176.870 -0.163 0.000 1.077 218 L CA 1.891 56.669 54.840 -0.103 0.000 0.747 218 L CB -0.623 41.404 42.059 -0.053 0.000 0.896 218 L HN 0.217 nan 8.230 nan 0.000 0.432 219 D N -0.206 120.152 120.400 -0.071 0.000 2.264 219 D HA -0.203 4.364 4.640 -0.123 0.000 0.208 219 D C 1.984 178.216 176.300 -0.113 0.000 0.966 219 D CA 0.670 54.645 54.000 -0.041 0.000 0.864 219 D CB -0.009 40.802 40.800 0.019 0.000 0.933 219 D HN 0.148 nan 8.370 nan 0.000 0.499 220 N N 0.018 118.613 118.700 -0.174 0.000 2.354 220 N HA -0.090 4.576 4.740 -0.123 0.000 0.179 220 N C 1.542 176.875 175.510 -0.295 0.000 1.021 220 N CA 0.418 53.346 53.050 -0.204 0.000 0.887 220 N CB 0.131 38.504 38.487 -0.190 0.000 0.974 220 N HN 0.173 nan 8.380 nan 0.000 0.437 221 I N 1.303 121.649 120.570 -0.373 0.000 2.193 221 I HA -0.087 4.009 4.170 -0.123 0.000 0.240 221 I C 1.116 177.039 176.117 -0.323 0.000 1.084 221 I CA 1.152 62.244 61.300 -0.347 0.000 1.365 221 I CB -1.025 36.760 38.000 -0.359 0.000 1.064 221 I HN 0.356 nan 8.210 nan 0.000 0.410 222 N N -0.963 117.519 118.700 -0.364 0.000 3.378 222 N HA 0.142 4.808 4.740 -0.123 0.000 0.294 222 N C -0.595 174.633 175.510 -0.469 0.000 1.544 222 N CA -0.556 52.226 53.050 -0.447 0.000 0.872 222 N CB 1.273 39.604 38.487 -0.260 0.000 1.670 222 N HN 0.070 nan 8.380 nan 0.000 0.551 223 H N -1.097 117.912 119.070 -0.102 0.000 2.512 223 H HA 0.331 4.860 4.556 -0.045 0.000 0.276 223 H C -0.522 174.749 175.328 -0.095 0.000 1.126 223 H CA -0.752 55.236 56.048 -0.099 0.000 1.060 223 H CB 0.066 29.775 29.762 -0.090 0.000 1.646 223 H HN 0.336 nan 8.280 nan 0.000 0.571 224 N N 1.213 119.896 118.700 -0.028 0.000 2.354 224 N HA -0.025 4.642 4.740 -0.123 0.000 0.246 224 N C -0.049 175.426 175.510 -0.060 0.000 1.285 224 N CA -0.026 52.996 53.050 -0.045 0.000 0.925 224 N CB 0.507 38.953 38.487 -0.069 0.000 1.174 224 N HN 0.234 nan 8.380 nan 0.000 0.478 225 D N 0.337 120.696 120.400 -0.069 0.000 2.449 225 D HA 0.142 4.708 4.640 -0.123 0.000 0.236 225 D C 0.078 176.312 176.300 -0.109 0.000 1.149 225 D CA 0.514 54.459 54.000 -0.092 0.000 0.878 225 D CB 0.498 41.244 40.800 -0.089 0.000 1.198 225 D HN 0.272 nan 8.370 nan 0.000 0.446 226 I N 1.670 122.157 120.570 -0.138 0.000 2.406 226 I HA 0.216 4.312 4.170 -0.123 0.000 0.290 226 I C 0.331 176.337 176.117 -0.184 0.000 0.999 226 I CA -0.822 60.391 61.300 -0.145 0.000 1.124 226 I CB 1.589 39.502 38.000 -0.145 0.000 1.289 226 I HN 0.012 nan 8.210 nan 0.000 0.441 227 K N 7.281 127.569 120.400 -0.186 0.000 2.185 227 K HA 0.648 4.895 4.320 -0.123 0.000 0.269 227 K C -1.202 175.207 176.600 -0.318 0.000 0.987 227 K CA -0.506 55.611 56.287 -0.283 0.000 0.865 227 K CB 1.265 33.564 32.500 -0.336 0.000 1.090 227 K HN 0.565 nan 8.250 nan 0.000 0.450 228 I N 5.182 125.540 120.570 -0.353 0.000 2.439 228 I HA 0.187 4.284 4.170 -0.123 0.000 0.283 228 I C -0.985 174.924 176.117 -0.347 0.000 1.023 228 I CA -0.892 60.247 61.300 -0.268 0.000 1.100 228 I CB 1.091 39.029 38.000 -0.103 0.000 1.238 228 I HN 0.587 nan 8.210 nan 0.000 0.445 229 Y N 6.571 126.689 120.300 -0.303 0.000 2.359 229 Y HA 0.416 4.895 4.550 -0.119 0.000 0.334 229 Y C 0.318 175.981 175.900 -0.395 0.000 1.058 229 Y CA -0.235 57.631 58.100 -0.390 0.000 1.244 229 Y CB 0.869 39.020 38.460 -0.515 0.000 1.187 229 Y HN 0.361 nan 8.280 nan 0.000 0.510 230 I N 4.119 124.501 120.570 -0.314 0.000 2.406 230 I HA 0.264 4.360 4.170 -0.123 0.000 0.290 230 I C -0.585 175.259 176.117 -0.456 0.000 0.999 230 I CA -0.706 60.424 61.300 -0.284 0.000 1.124 230 I CB 1.551 39.468 38.000 -0.138 0.000 1.289 230 I HN 0.576 nan 8.210 nan 0.000 0.441 231 N N 4.414 122.922 118.700 -0.321 0.000 2.653 231 N HA 0.310 4.976 4.740 -0.123 0.000 0.261 231 N C -1.718 173.772 175.510 -0.033 0.000 1.216 231 N CA -0.085 52.854 53.050 -0.185 0.000 0.784 231 N CB 1.525 39.945 38.487 -0.112 0.000 1.327 231 N HN 0.607 nan 8.380 nan 0.000 0.539 232 S N 2.718 118.409 115.700 -0.016 0.000 2.533 232 S HA 0.581 4.978 4.470 -0.123 0.000 0.271 232 S C -2.382 172.228 174.600 0.017 0.000 1.143 232 S CA -1.034 57.171 58.200 0.009 0.000 0.891 232 S CB 1.696 64.893 63.200 -0.005 0.000 1.105 232 S HN 0.306 nan 8.310 nan 0.000 0.468 233 P HA 0.281 nan 4.420 nan 0.000 0.245 233 P C 0.928 178.234 177.300 0.009 0.000 1.206 233 P CA 1.159 64.277 63.100 0.031 0.000 0.781 233 P CB -0.095 31.631 31.700 0.043 0.000 0.994 234 G N -1.090 107.709 108.800 -0.000 0.000 2.384 234 G HA2 0.283 4.170 3.960 -0.123 0.000 0.200 234 G HA3 0.283 4.170 3.960 -0.123 0.000 0.200 234 G C -0.137 174.755 174.900 -0.012 0.000 1.205 234 G CA -0.135 44.957 45.100 -0.014 0.000 1.116 234 G HN 0.603 nan 8.290 nan 0.000 0.547 235 G N -1.582 107.207 108.800 -0.019 0.000 2.439 235 G HA2 0.517 4.403 3.960 -0.123 0.000 0.186 235 G HA3 0.517 4.403 3.960 -0.123 0.000 0.186 235 G C 0.286 175.173 174.900 -0.022 0.000 1.260 235 G CA 0.986 46.077 45.100 -0.016 0.000 1.020 235 G HN 2.294 nan 8.290 nan 0.000 0.470 236 S N 0.218 115.906 115.700 -0.019 0.000 2.546 236 S HA 0.236 4.633 4.470 -0.123 0.000 0.290 236 S C 1.861 176.446 174.600 -0.025 0.000 1.262 236 S CA 0.196 58.385 58.200 -0.020 0.000 1.083 236 S CB -0.218 62.973 63.200 -0.016 0.000 0.859 236 S HN 0.517 nan 8.310 nan 0.000 0.495 237 I N 4.801 125.356 120.570 -0.025 0.000 2.315 237 I HA -0.159 3.937 4.170 -0.123 0.000 0.248 237 I C 2.306 178.415 176.117 -0.014 0.000 1.117 237 I CA 0.725 62.011 61.300 -0.024 0.000 1.404 237 I CB -0.374 37.609 38.000 -0.028 0.000 1.071 237 I HN 0.642 nan 8.210 nan 0.000 0.419 238 N N 0.751 119.446 118.700 -0.008 0.000 2.120 238 N HA -0.170 4.496 4.740 -0.123 0.000 0.188 238 N C 1.740 177.241 175.510 -0.015 0.000 1.024 238 N CA 1.261 54.310 53.050 -0.003 0.000 0.852 238 N CB -0.157 38.328 38.487 -0.003 0.000 1.003 238 N HN 0.356 nan 8.380 nan 0.000 0.424 239 E N 0.251 120.439 120.200 -0.021 0.000 2.152 239 E HA -0.030 4.246 4.350 -0.123 0.000 0.192 239 E C 1.978 178.548 176.600 -0.050 0.000 0.983 239 E CA 0.494 56.877 56.400 -0.028 0.000 0.818 239 E CB -0.480 29.207 29.700 -0.022 0.000 0.758 239 E HN 0.396 nan 8.360 nan 0.000 0.467 240 G N 1.229 109.996 108.800 -0.055 0.000 2.402 240 G HA2 -0.187 3.699 3.960 -0.123 0.000 0.216 240 G HA3 -0.187 3.699 3.960 -0.123 0.000 0.216 240 G C 1.707 176.541 174.900 -0.111 0.000 1.162 240 G CA 0.276 45.323 45.100 -0.088 0.000 0.777 240 G HN 0.174 nan 8.290 nan 0.000 0.539 241 L N 0.621 121.805 121.223 -0.066 0.000 2.201 241 L HA 0.014 4.281 4.340 -0.123 0.000 0.212 241 L C 3.326 180.149 176.870 -0.077 0.000 1.105 241 L CA 0.736 55.538 54.840 -0.063 0.000 0.775 241 L CB -0.288 41.776 42.059 0.008 0.000 0.913 241 L HN 0.313 nan 8.230 nan 0.000 0.440 242 A N 0.406 123.190 122.820 -0.061 0.000 1.930 242 A HA -0.137 4.109 4.320 -0.123 0.000 0.217 242 A C 2.189 179.734 177.584 -0.065 0.000 1.175 242 A CA 1.259 53.266 52.037 -0.050 0.000 0.627 242 A CB -0.489 18.491 19.000 -0.033 0.000 0.815 242 A HN 0.340 nan 8.150 nan 0.000 0.443 243 I N -0.859 119.641 120.570 -0.115 0.000 2.315 243 I HA -0.193 3.903 4.170 -0.123 0.000 0.248 243 I C 2.373 178.292 176.117 -0.330 0.000 1.117 243 I CA 0.863 62.053 61.300 -0.183 0.000 1.404 243 I CB -0.249 37.587 38.000 -0.273 0.000 1.071 243 I HN 0.340 nan 8.210 nan 0.000 0.419 244 L N 0.865 121.882 121.223 -0.343 0.000 2.083 244 L HA -0.235 4.031 4.340 -0.123 0.000 0.209 244 L C 1.947 178.760 176.870 -0.094 0.000 1.083 244 L CA 1.993 56.642 54.840 -0.319 0.000 0.752 244 L CB -0.813 41.086 42.059 -0.266 0.000 0.899 244 L HN 0.167 nan 8.230 nan 0.000 0.433 245 D N -0.527 119.835 120.400 -0.064 0.000 2.097 245 D HA -0.144 4.423 4.640 -0.123 0.000 0.195 245 D C 2.262 178.625 176.300 0.105 0.000 0.989 245 D CA 1.231 55.233 54.000 0.003 0.000 0.827 245 D CB 0.025 40.805 40.800 -0.033 0.000 0.966 245 D HN 0.263 nan 8.370 nan 0.000 0.456 246 I N 0.463 121.110 120.570 0.128 0.000 2.394 246 I HA -0.207 3.889 4.170 -0.123 0.000 0.251 246 I C 2.170 178.494 176.117 0.345 0.000 1.136 246 I CA 0.636 62.088 61.300 0.254 0.000 1.425 246 I CB -0.925 37.209 38.000 0.223 0.000 1.079 246 I HN -0.067 nan 8.210 nan 0.000 0.425 247 F N 1.880 121.858 119.950 0.048 0.000 2.126 247 F HA -0.194 4.257 4.527 -0.127 0.000 0.299 247 F C 2.242 178.055 175.800 0.022 0.000 1.096 247 F CA 1.331 59.339 58.000 0.013 0.000 1.255 247 F CB -0.758 38.222 39.000 -0.034 0.000 0.997 247 F HN 0.237 nan 8.300 nan 0.000 0.479 248 N N -2.025 116.824 118.700 0.248 0.000 2.336 248 N HA -0.088 4.579 4.740 -0.123 0.000 0.189 248 N C 1.493 177.111 175.510 0.180 0.000 1.113 248 N CA 0.169 53.314 53.050 0.158 0.000 0.858 248 N CB -0.062 38.504 38.487 0.131 0.000 0.970 248 N HN 0.406 nan 8.380 nan 0.000 0.471 249 Y N 1.654 121.987 120.300 0.054 0.000 2.436 249 Y HA 0.194 4.696 4.550 -0.081 0.000 0.288 249 Y C 1.111 177.021 175.900 0.017 0.000 1.112 249 Y CA -0.222 57.899 58.100 0.035 0.000 1.220 249 Y CB 0.402 38.889 38.460 0.045 0.000 1.073 249 Y HN -0.132 nan 8.280 nan 0.000 0.552 250 I N -1.042 119.515 120.570 -0.022 0.000 2.886 250 I HA 0.272 4.369 4.170 -0.123 0.000 0.299 250 I C 0.688 176.719 176.117 -0.142 0.000 1.044 250 I CA -0.752 60.465 61.300 -0.138 0.000 1.310 250 I CB 1.282 39.259 38.000 -0.039 0.000 1.441 250 I HN -0.156 nan 8.210 nan 0.000 0.578 251 K N 2.069 122.356 120.400 -0.189 0.000 2.137 251 K HA 0.135 4.382 4.320 -0.123 0.000 0.202 251 K C 0.592 177.098 176.600 -0.157 0.000 1.052 251 K CA 0.622 56.751 56.287 -0.263 0.000 0.961 251 K CB -0.285 31.818 32.500 -0.663 0.000 0.741 251 K HN 0.723 nan 8.250 nan 0.000 0.452 252 S N 1.963 117.623 115.700 -0.067 0.000 2.568 252 S HA 0.033 4.429 4.470 -0.123 0.000 0.282 252 S C -0.151 174.386 174.600 -0.105 0.000 1.338 252 S CA -0.398 57.771 58.200 -0.051 0.000 1.045 252 S CB 0.417 63.595 63.200 -0.036 0.000 0.873 252 S HN 0.126 nan 8.310 nan 0.000 0.516 253 D N 1.089 121.425 120.400 -0.107 0.000 2.313 253 D HA 0.386 4.953 4.640 -0.123 0.000 0.247 253 D C -0.126 176.058 176.300 -0.193 0.000 1.094 253 D CA -0.015 53.903 54.000 -0.135 0.000 0.925 253 D CB 0.643 41.379 40.800 -0.107 0.000 1.188 253 D HN 0.324 nan 8.370 nan 0.000 0.430 254 I N 1.758 122.171 120.570 -0.263 0.000 2.410 254 I HA 0.120 4.216 4.170 -0.123 0.000 0.286 254 I C -0.092 175.856 176.117 -0.282 0.000 1.009 254 I CA -0.716 60.367 61.300 -0.362 0.000 1.111 254 I CB 1.295 38.862 38.000 -0.721 0.000 1.262 254 I HN 0.147 nan 8.210 nan 0.000 0.443 255 Q N 4.642 124.301 119.800 -0.235 0.000 2.290 255 Q HA 0.482 4.748 4.340 -0.123 0.000 0.259 255 Q C -0.550 175.327 176.000 -0.206 0.000 0.941 255 Q CA -0.825 54.864 55.803 -0.190 0.000 0.912 255 Q CB 1.392 30.035 28.738 -0.159 0.000 1.244 255 Q HN 0.633 nan 8.270 nan 0.000 0.441 256 T N 0.906 115.367 114.554 -0.154 0.000 2.837 256 T HA 0.678 4.954 4.350 -0.123 0.000 0.285 256 T C -0.004 174.623 174.700 -0.121 0.000 0.984 256 T CA -0.687 61.335 62.100 -0.129 0.000 1.049 256 T CB 0.548 69.382 68.868 -0.057 0.000 0.947 256 T HN 0.595 nan 8.240 nan 0.000 0.472 257 I N 3.067 123.549 120.570 -0.146 0.000 2.468 257 I HA 0.325 4.421 4.170 -0.123 0.000 0.285 257 I C 0.260 176.359 176.117 -0.030 0.000 1.039 257 I CA -0.880 60.384 61.300 -0.060 0.000 1.074 257 I CB 2.116 40.076 38.000 -0.067 0.000 1.228 257 I HN 0.876 nan 8.210 nan 0.000 0.436 258 S N 6.615 122.314 115.700 -0.001 0.000 2.617 258 S HA 0.874 5.270 4.470 -0.123 0.000 0.283 258 S C -0.633 174.024 174.600 0.094 0.000 1.189 258 S CA -0.478 57.691 58.200 -0.051 0.000 1.036 258 S CB 1.569 64.761 63.200 -0.012 0.000 1.014 258 S HN 0.574 nan 8.310 nan 0.000 0.522 259 F N -1.809 118.193 119.950 0.086 0.000 2.703 259 F HA 0.734 5.188 4.527 -0.121 0.000 0.308 259 F C 0.493 176.332 175.800 0.065 0.000 1.126 259 F CA -0.471 57.571 58.000 0.071 0.000 0.959 259 F CB 0.702 39.733 39.000 0.052 0.000 1.297 259 F HN 1.170 nan 8.300 nan 0.000 0.441 260 G N 1.608 110.665 108.800 0.428 0.000 2.559 260 G HA2 -0.144 3.743 3.960 -0.123 0.000 0.282 260 G HA3 -0.144 3.743 3.960 -0.123 0.000 0.282 260 G C -1.672 173.343 174.900 0.191 0.000 1.177 260 G CA 0.239 45.517 45.100 0.296 0.000 0.960 260 G HN 1.522 nan 8.290 nan 0.000 0.540 261 L N 0.146 121.462 121.223 0.156 0.000 2.385 261 L HA 0.828 5.094 4.340 -0.123 0.000 0.273 261 L C -0.497 176.421 176.870 0.080 0.000 0.990 261 L CA -0.929 53.990 54.840 0.131 0.000 0.821 261 L CB 2.229 44.377 42.059 0.147 0.000 1.279 261 L HN 0.866 nan 8.230 nan 0.000 0.412 262 V N 4.587 124.537 119.914 0.059 0.000 2.531 262 V HA 0.973 5.019 4.120 -0.123 0.000 0.301 262 V C -0.158 175.932 176.094 -0.006 0.000 1.034 262 V CA -0.003 62.304 62.300 0.012 0.000 0.865 262 V CB 1.186 33.004 31.823 -0.009 0.000 0.995 262 V HN 1.065 nan 8.190 nan 0.000 0.424 263 A N 3.156 125.967 122.820 -0.015 0.000 2.566 263 A HA 0.896 5.142 4.320 -0.123 0.000 0.292 263 A C 0.339 177.900 177.584 -0.037 0.000 1.112 263 A CA 0.304 52.315 52.037 -0.043 0.000 0.707 263 A CB 1.793 20.772 19.000 -0.036 0.000 1.302 263 A HN 1.331 nan 8.150 nan 0.000 0.409 264 S N -0.866 114.805 115.700 -0.049 0.000 4.108 264 S HA -0.353 4.043 4.470 -0.123 0.000 0.550 264 S C 1.636 176.224 174.600 -0.019 0.000 1.916 264 S CA 2.764 60.940 58.200 -0.040 0.000 4.207 264 S CB -1.163 62.002 63.200 -0.059 0.000 0.522 264 S HN 1.900 nan 8.310 nan 0.000 0.534 265 M N 1.905 121.490 119.600 -0.026 0.000 2.195 265 M HA 0.036 4.442 4.480 -0.123 0.000 0.260 265 M C 2.031 178.314 176.300 -0.029 0.000 1.066 265 M CA 2.643 57.929 55.300 -0.024 0.000 1.089 265 M CB -1.085 31.493 32.600 -0.036 0.000 1.377 265 M HN 0.625 nan 8.290 nan 0.000 0.411 266 A N -1.934 120.869 122.820 -0.029 0.000 1.968 266 A HA -0.071 4.175 4.320 -0.123 0.000 0.217 266 A C 2.257 179.827 177.584 -0.024 0.000 1.169 266 A CA 1.864 53.881 52.037 -0.033 0.000 0.638 266 A CB -0.781 18.204 19.000 -0.026 0.000 0.812 266 A HN 0.514 nan 8.150 nan 0.000 0.446 267 S N -0.454 115.239 115.700 -0.012 0.000 2.387 267 S HA -0.093 4.303 4.470 -0.123 0.000 0.226 267 S C 1.876 176.500 174.600 0.040 0.000 1.026 267 S CA 1.308 59.509 58.200 0.002 0.000 0.972 267 S CB -0.296 62.898 63.200 -0.011 0.000 0.814 267 S HN 0.349 nan 8.310 nan 0.000 0.477 268 V N 2.092 122.044 119.914 0.064 0.000 2.343 268 V HA -0.138 3.908 4.120 -0.123 0.000 0.247 268 V C 2.020 178.147 176.094 0.055 0.000 1.051 268 V CA 1.437 63.824 62.300 0.145 0.000 1.036 268 V CB -0.622 31.297 31.823 0.160 0.000 0.654 268 V HN 0.450 nan 8.190 nan 0.000 0.451 269 I N -0.442 120.103 120.570 -0.041 0.000 2.286 269 I HA -0.231 3.865 4.170 -0.123 0.000 0.248 269 I C 2.371 178.463 176.117 -0.042 0.000 1.115 269 I CA 1.272 62.490 61.300 -0.137 0.000 1.392 269 I CB -0.300 37.583 38.000 -0.195 0.000 1.065 269 I HN 0.325 nan 8.210 nan 0.000 0.418 270 L N 1.240 122.449 121.223 -0.023 0.000 2.056 270 L HA -0.110 4.156 4.340 -0.123 0.000 0.207 270 L C 2.483 179.322 176.870 -0.051 0.000 1.078 270 L CA 2.153 56.982 54.840 -0.017 0.000 0.749 270 L CB -0.731 41.318 42.059 -0.016 0.000 0.901 270 L HN 0.154 nan 8.230 nan 0.000 0.433 271 A N -1.011 121.776 122.820 -0.055 0.000 2.014 271 A HA -0.120 4.126 4.320 -0.123 0.000 0.218 271 A C 2.322 179.621 177.584 -0.475 0.000 1.163 271 A CA 1.352 53.335 52.037 -0.091 0.000 0.652 271 A CB -0.938 18.137 19.000 0.124 0.000 0.808 271 A HN 0.653 nan 8.150 nan 0.000 0.449 272 S N -0.292 114.995 115.700 -0.689 0.000 2.607 272 S HA 0.285 4.681 4.470 -0.123 0.000 0.224 272 S C 1.121 175.466 174.600 -0.424 0.000 0.969 272 S CA 0.265 57.758 58.200 -1.178 0.000 0.927 272 S CB -0.809 61.955 63.200 -0.727 0.000 0.772 272 S HN 0.654 nan 8.310 nan 0.000 0.533 273 G N 1.275 109.946 108.800 -0.214 0.000 2.699 273 G HA2 0.323 4.209 3.960 -0.123 0.000 0.246 273 G HA3 0.323 4.209 3.960 -0.123 0.000 0.246 273 G C -0.300 174.508 174.900 -0.152 0.000 1.219 273 G CA -0.760 44.264 45.100 -0.127 0.000 0.866 273 G HN 0.370 nan 8.290 nan 0.000 0.572 274 K N 0.367 120.686 120.400 -0.136 0.000 2.453 274 K HA 0.390 4.636 4.320 -0.123 0.000 0.280 274 K C 0.932 177.487 176.600 -0.074 0.000 1.045 274 K CA 0.512 56.739 56.287 -0.101 0.000 1.059 274 K CB -0.503 31.935 32.500 -0.103 0.000 0.901 274 K HN 0.646 nan 8.250 nan 0.000 0.475 275 K N 2.923 123.294 120.400 -0.049 0.000 2.466 275 K HA 0.286 4.532 4.320 -0.123 0.000 0.278 275 K C 1.309 177.894 176.600 -0.024 0.000 1.048 275 K CA 0.528 56.801 56.287 -0.024 0.000 1.088 275 K CB -0.992 31.510 32.500 0.003 0.000 0.884 275 K HN 1.134 nan 8.250 nan 0.000 0.478 276 G N 1.506 110.293 108.800 -0.021 0.000 2.234 276 G HA2 -0.232 3.654 3.960 -0.123 0.000 0.235 276 G HA3 -0.232 3.654 3.960 -0.123 0.000 0.235 276 G C 0.858 175.741 174.900 -0.028 0.000 0.997 276 G CA 0.558 45.646 45.100 -0.019 0.000 0.623 276 G HN 0.686 nan 8.290 nan 0.000 0.514 277 K N 0.180 120.554 120.400 -0.043 0.000 2.478 277 K HA 0.257 4.503 4.320 -0.123 0.000 0.205 277 K C 0.587 177.149 176.600 -0.063 0.000 1.033 277 K CA -0.380 55.874 56.287 -0.056 0.000 1.091 277 K CB 0.645 33.100 32.500 -0.075 0.000 0.844 277 K HN 0.252 nan 8.250 nan 0.000 0.507 278 R N 1.679 122.150 120.500 -0.048 0.000 2.207 278 R HA 0.281 4.547 4.340 -0.123 0.000 0.334 278 R C -0.334 175.954 176.300 -0.020 0.000 1.013 278 R CA -0.094 55.980 56.100 -0.045 0.000 0.858 278 R CB 0.907 31.183 30.300 -0.040 0.000 1.094 278 R HN -0.056 nan 8.270 nan 0.000 0.457 279 K N 0.671 121.061 120.400 -0.017 0.000 2.409 279 K HA 0.569 4.815 4.320 -0.123 0.000 0.252 279 K C -0.823 175.800 176.600 0.039 0.000 1.036 279 K CA -0.880 55.416 56.287 0.015 0.000 0.871 279 K CB 2.359 34.870 32.500 0.019 0.000 1.374 279 K HN 0.385 nan 8.250 nan 0.000 0.459 280 S N 0.552 116.295 115.700 0.072 0.000 2.537 280 S HA 0.449 4.845 4.470 -0.123 0.000 0.270 280 S C -1.280 173.405 174.600 0.141 0.000 1.142 280 S CA -0.793 57.470 58.200 0.105 0.000 0.870 280 S CB 0.735 63.990 63.200 0.091 0.000 1.112 280 S HN 0.492 nan 8.310 nan 0.000 0.466 281 L N 4.317 125.649 121.223 0.181 0.000 2.453 281 L HA 0.336 4.602 4.340 -0.123 0.000 0.261 281 L C -1.381 175.597 176.870 0.179 0.000 1.179 281 L CA -1.921 53.024 54.840 0.175 0.000 0.813 281 L CB 0.570 42.743 42.059 0.190 0.000 1.110 281 L HN 0.553 nan 8.230 nan 0.000 0.466 282 P HA -0.177 nan 4.420 nan 0.000 0.216 282 P C 0.389 177.796 177.300 0.177 0.000 1.157 282 P CA 1.624 64.835 63.100 0.185 0.000 0.880 282 P CB 0.090 31.860 31.700 0.117 0.000 0.791 283 N N -2.327 116.468 118.700 0.158 0.000 2.383 283 N HA 0.043 4.709 4.740 -0.123 0.000 0.192 283 N C 0.111 175.721 175.510 0.167 0.000 1.141 283 N CA -0.266 52.881 53.050 0.162 0.000 0.851 283 N CB -0.369 38.165 38.487 0.079 0.000 0.976 283 N HN 0.148 nan 8.380 nan 0.000 0.465 284 C N 1.642 121.052 119.300 0.183 0.000 2.676 284 C HA 0.223 4.609 4.460 -0.123 0.000 0.416 284 C C -0.015 175.077 174.990 0.170 0.000 1.299 284 C CA -0.358 58.767 59.018 0.179 0.000 2.048 284 C CB -0.305 27.539 27.740 0.174 0.000 2.713 284 C HN 0.335 nan 8.230 nan 0.000 0.624 285 R N 5.323 125.920 120.500 0.161 0.000 2.393 285 R HA 0.596 4.862 4.340 -0.123 0.000 0.315 285 R C -1.015 175.375 176.300 0.149 0.000 0.952 285 R CA -0.312 55.898 56.100 0.184 0.000 0.842 285 R CB 1.129 31.561 30.300 0.221 0.000 1.163 285 R HN 0.713 nan 8.270 nan 0.000 0.450 286 I N 3.585 124.197 120.570 0.070 0.000 2.406 286 I HA 0.444 4.540 4.170 -0.123 0.000 0.290 286 I C 0.079 176.080 176.117 -0.193 0.000 0.999 286 I CA -0.553 60.722 61.300 -0.041 0.000 1.124 286 I CB 1.891 39.855 38.000 -0.059 0.000 1.289 286 I HN 0.339 nan 8.210 nan 0.000 0.441 287 M N 6.354 125.815 119.600 -0.232 0.000 2.395 287 M HA 0.508 4.914 4.480 -0.123 0.000 0.307 287 M C -0.542 175.618 176.300 -0.233 0.000 1.091 287 M CA -0.347 54.727 55.300 -0.377 0.000 0.919 287 M CB 2.131 34.389 32.600 -0.570 0.000 1.662 287 M HN 0.602 nan 8.290 nan 0.000 0.440 288 I N 0.927 121.364 120.570 -0.223 0.000 2.364 288 I HA -0.050 4.046 4.170 -0.123 0.000 0.241 288 I C 0.509 176.628 176.117 0.004 0.000 1.082 288 I CA 0.077 61.327 61.300 -0.084 0.000 1.401 288 I CB -0.268 37.689 38.000 -0.072 0.000 1.126 288 I HN 0.790 nan 8.210 nan 0.000 0.429 289 H N 2.370 121.393 119.070 -0.078 0.000 3.179 289 H HA -0.112 4.371 4.556 -0.122 0.000 0.274 289 H C 0.209 175.535 175.328 -0.004 0.000 0.863 289 H CA 1.107 57.141 56.048 -0.024 0.000 1.415 289 H CB 0.284 30.007 29.762 -0.065 0.000 1.297 289 H HN 0.363 nan 8.280 nan 0.000 0.538 290 Q N 4.434 123.966 119.800 -0.446 0.000 3.078 290 Q HA 0.849 5.116 4.340 -0.123 0.000 0.202 290 Q C -1.179 174.524 176.000 -0.496 0.000 1.165 290 Q CA -0.104 55.487 55.803 -0.352 0.000 0.377 290 Q CB -0.526 28.129 28.738 -0.139 0.000 5.614 290 Q HN 1.181 nan 8.270 nan 0.000 0.305 305 Q N 0.625 120.419 119.800 -0.010 0.000 2.315 305 Q HA 0.437 4.703 4.340 -0.123 0.000 0.289 305 Q C 1.269 177.268 176.000 -0.002 0.000 1.044 305 Q CA 0.818 56.615 55.803 -0.009 0.000 0.920 305 Q CB -0.277 28.450 28.738 -0.018 0.000 1.214 305 Q HN 1.389 nan 8.270 nan 0.000 0.392 306 T N 2.244 116.799 114.554 0.001 0.000 2.708 306 T HA -0.137 4.139 4.350 -0.123 0.000 0.266 306 T C 2.500 177.208 174.700 0.013 0.000 1.037 306 T CA 2.193 64.298 62.100 0.007 0.000 1.146 306 T CB -0.355 68.519 68.868 0.009 0.000 0.865 306 T HN 0.939 nan 8.240 nan 0.000 0.435 307 K N 1.327 121.733 120.400 0.010 0.000 2.160 307 K HA -0.154 4.093 4.320 -0.123 0.000 0.206 307 K C 1.994 178.616 176.600 0.036 0.000 1.047 307 K CA 2.074 58.372 56.287 0.019 0.000 0.930 307 K CB -0.875 31.626 32.500 0.002 0.000 0.720 307 K HN 0.555 nan 8.250 nan 0.000 0.450 308 E N 0.304 120.514 120.200 0.016 0.000 2.046 308 E HA 0.009 4.285 4.350 -0.123 0.000 0.190 308 E C 1.849 178.489 176.600 0.066 0.000 0.982 308 E CA 1.044 57.461 56.400 0.029 0.000 0.800 308 E CB -0.195 29.497 29.700 -0.014 0.000 0.756 308 E HN 0.576 nan 8.360 nan 0.000 0.449 309 I N 0.511 121.099 120.570 0.030 0.000 2.315 309 I HA -0.281 3.816 4.170 -0.123 0.000 0.251 309 I C 2.178 178.297 176.117 0.004 0.000 1.125 309 I CA 0.925 62.232 61.300 0.012 0.000 1.392 309 I CB -0.241 37.759 38.000 0.001 0.000 1.065 309 I HN 0.201 nan 8.210 nan 0.000 0.424 310 L N -0.922 120.316 121.223 0.024 0.000 2.162 310 L HA -0.185 4.081 4.340 -0.123 0.000 0.205 310 L C 2.658 179.527 176.870 -0.002 0.000 1.086 310 L CA 1.015 55.859 54.840 0.007 0.000 0.778 310 L CB -0.618 41.459 42.059 0.029 0.000 0.928 310 L HN 0.237 nan 8.230 nan 0.000 0.446 311 Y N 0.996 121.256 120.300 -0.066 0.000 2.207 311 Y HA -0.244 4.231 4.550 -0.125 0.000 0.287 311 Y C 2.275 178.111 175.900 -0.108 0.000 1.156 311 Y CA 1.523 59.576 58.100 -0.080 0.000 1.182 311 Y CB -0.151 38.270 38.460 -0.066 0.000 0.979 311 Y HN 0.018 nan 8.280 nan 0.000 0.521 312 L N -0.079 121.169 121.223 0.041 0.000 2.093 312 L HA -0.188 4.078 4.340 -0.123 0.000 0.208 312 L C 2.469 179.207 176.870 -0.220 0.000 1.085 312 L CA 1.477 56.286 54.840 -0.052 0.000 0.755 312 L CB -0.503 41.572 42.059 0.026 0.000 0.904 312 L HN 0.132 nan 8.230 nan 0.000 0.435 313 K N 0.559 120.802 120.400 -0.262 0.000 2.025 313 K HA -0.176 4.070 4.320 -0.123 0.000 0.207 313 K C 2.588 178.723 176.600 -0.776 0.000 1.049 313 K CA 1.756 57.741 56.287 -0.503 0.000 0.933 313 K CB -0.197 32.065 32.500 -0.396 0.000 0.714 313 K HN 0.239 nan 8.250 nan 0.000 0.438 314 K N 1.217 121.348 120.400 -0.448 0.000 2.097 314 K HA -0.116 4.130 4.320 -0.123 0.000 0.206 314 K C 1.930 178.389 176.600 -0.235 0.000 1.049 314 K CA 1.511 57.650 56.287 -0.247 0.000 0.933 314 K CB -0.911 31.499 32.500 -0.150 0.000 0.717 314 K HN 0.084 nan 8.250 nan 0.000 0.442 315 L N 0.388 121.346 121.223 -0.441 0.000 2.093 315 L HA 0.074 4.340 4.340 -0.123 0.000 0.208 315 L C 2.377 179.072 176.870 -0.292 0.000 1.085 315 L CA 1.362 55.911 54.840 -0.485 0.000 0.755 315 L CB -0.279 41.458 42.059 -0.537 0.000 0.904 315 L HN 0.412 nan 8.230 nan 0.000 0.435 316 L N -1.830 119.262 121.223 -0.219 0.000 2.046 316 L HA -0.255 4.011 4.340 -0.123 0.000 0.208 316 L C 2.551 179.442 176.870 0.035 0.000 1.077 316 L CA 1.171 55.973 54.840 -0.063 0.000 0.747 316 L CB -0.673 41.294 42.059 -0.153 0.000 0.896 316 L HN 0.265 nan 8.230 nan 0.000 0.432 317 Y N -0.448 119.851 120.300 -0.002 0.000 2.165 317 Y HA -0.278 4.198 4.550 -0.123 0.000 0.286 317 Y C 2.687 178.534 175.900 -0.087 0.000 1.155 317 Y CA 1.204 59.290 58.100 -0.023 0.000 1.164 317 Y CB -1.264 37.176 38.460 -0.033 0.000 0.978 317 Y HN 0.250 nan 8.280 nan 0.000 0.513 318 H N -1.973 117.053 119.070 -0.074 0.000 2.319 318 H HA -0.170 4.311 4.556 -0.124 0.000 0.299 318 H C 2.137 177.306 175.328 -0.265 0.000 1.092 318 H CA 2.218 58.139 56.048 -0.211 0.000 1.302 318 H CB -0.873 28.666 29.762 -0.371 0.000 1.373 318 H HN 0.384 nan 8.280 nan 0.000 0.497 319 Y N -0.654 119.556 120.300 -0.150 0.000 2.145 319 Y HA -0.220 4.259 4.550 -0.119 0.000 0.286 319 Y C 2.478 177.901 175.900 -0.795 0.000 1.145 319 Y CA 0.458 58.232 58.100 -0.543 0.000 1.148 319 Y CB -0.193 38.028 38.460 -0.399 0.000 0.981 319 Y HN 0.147 nan 8.280 nan 0.000 0.507 320 L N -0.576 120.593 121.223 -0.088 0.000 2.131 320 L HA -0.203 4.064 4.340 -0.123 0.000 0.210 320 L C 2.567 179.463 176.870 0.043 0.000 1.092 320 L CA 1.752 56.651 54.840 0.097 0.000 0.759 320 L CB -0.809 41.380 42.059 0.217 0.000 0.903 320 L HN 0.125 nan 8.230 nan 0.000 0.435 321 S N -1.149 114.525 115.700 -0.044 0.000 2.356 321 S HA -0.176 4.221 4.470 -0.123 0.000 0.223 321 S C 2.185 176.746 174.600 -0.066 0.000 1.032 321 S CA 1.596 59.756 58.200 -0.067 0.000 1.005 321 S CB -0.481 62.634 63.200 -0.141 0.000 0.867 321 S HN 0.766 nan 8.310 nan 0.000 0.449 322 S N 0.026 115.647 115.700 -0.131 0.000 2.453 322 S HA 0.090 4.486 4.470 -0.123 0.000 0.231 322 S C 1.613 176.267 174.600 0.089 0.000 1.005 322 S CA 0.558 58.720 58.200 -0.064 0.000 0.949 322 S CB -0.873 62.272 63.200 -0.092 0.000 0.774 322 S HN 0.670 nan 8.310 nan 0.000 0.510 323 F N 2.476 122.477 119.950 0.084 0.000 2.293 323 F HA 0.011 4.461 4.527 -0.128 0.000 0.297 323 F C 2.907 178.736 175.800 0.048 0.000 1.089 323 F CA 0.825 58.868 58.000 0.071 0.000 1.377 323 F CB -0.147 38.905 39.000 0.087 0.000 1.051 323 F HN 0.419 nan 8.300 nan 0.000 0.511 324 T N -4.612 110.071 114.554 0.215 0.000 3.001 324 T HA 0.111 4.387 4.350 -0.123 0.000 0.251 324 T C 0.553 175.251 174.700 -0.003 0.000 1.040 324 T CA -0.034 62.125 62.100 0.098 0.000 0.985 324 T CB -0.086 68.830 68.868 0.080 0.000 1.011 324 T HN 0.151 nan 8.240 nan 0.000 0.509 325 N N 1.590 120.289 118.700 -0.002 0.000 2.776 325 N HA -0.114 4.552 4.740 -0.123 0.000 0.249 325 N C -0.889 174.565 175.510 -0.095 0.000 1.111 325 N CA 0.652 53.679 53.050 -0.038 0.000 0.711 325 N CB -0.963 37.508 38.487 -0.027 0.000 1.065 325 N HN 0.566 nan 8.380 nan 0.000 0.556 326 Q N 0.192 119.918 119.800 -0.124 0.000 2.257 326 Q HA 0.377 4.643 4.340 -0.123 0.000 0.262 326 Q C 0.840 176.763 176.000 -0.128 0.000 0.997 326 Q CA -0.312 55.384 55.803 -0.178 0.000 0.873 326 Q CB 1.469 30.034 28.738 -0.288 0.000 1.312 326 Q HN 0.367 nan 8.270 nan 0.000 0.450 327 T N -2.708 111.772 114.554 -0.123 0.000 2.860 327 T HA 0.163 4.439 4.350 -0.123 0.000 0.299 327 T C 1.432 176.050 174.700 -0.137 0.000 1.045 327 T CA -0.608 61.421 62.100 -0.119 0.000 1.071 327 T CB 0.496 69.304 68.868 -0.100 0.000 0.985 327 T HN 0.269 nan 8.240 nan 0.000 0.537 328 V N 1.911 121.718 119.914 -0.178 0.000 2.392 328 V HA -0.126 3.920 4.120 -0.123 0.000 0.249 328 V C 2.699 178.685 176.094 -0.180 0.000 1.059 328 V CA 2.018 64.189 62.300 -0.215 0.000 1.051 328 V CB -1.105 30.516 31.823 -0.338 0.000 0.658 328 V HN 0.852 nan 8.190 nan 0.000 0.455 329 E N 0.365 120.482 120.200 -0.139 0.000 2.038 329 E HA -0.179 4.098 4.350 -0.123 0.000 0.195 329 E C 2.345 178.875 176.600 -0.117 0.000 1.000 329 E CA 2.024 58.355 56.400 -0.115 0.000 0.803 329 E CB -0.974 28.677 29.700 -0.081 0.000 0.750 329 E HN 0.581 nan 8.360 nan 0.000 0.448 330 T N 1.517 116.014 114.554 -0.095 0.000 2.684 330 T HA -0.136 4.140 4.350 -0.123 0.000 0.267 330 T C 1.787 176.466 174.700 -0.035 0.000 1.036 330 T CA 1.167 63.235 62.100 -0.054 0.000 1.148 330 T CB -0.202 68.633 68.868 -0.056 0.000 0.863 330 T HN 0.023 nan 8.240 nan 0.000 0.436 331 I N 1.447 121.970 120.570 -0.077 0.000 2.091 331 I HA -0.191 3.905 4.170 -0.123 0.000 0.239 331 I C 2.634 178.548 176.117 -0.339 0.000 1.061 331 I CA 1.672 62.916 61.300 -0.093 0.000 1.317 331 I CB -1.329 36.605 38.000 -0.110 0.000 1.031 331 I HN 0.420 nan 8.210 nan 0.000 0.401 332 E N 1.368 121.204 120.200 -0.606 0.000 2.085 332 E HA -0.267 4.010 4.350 -0.123 0.000 0.194 332 E C 2.388 178.809 176.600 -0.299 0.000 0.994 332 E CA 2.414 58.344 56.400 -0.783 0.000 0.801 332 E CB 0.010 29.366 29.700 -0.572 0.000 0.743 332 E HN 0.469 nan 8.360 nan 0.000 0.453 333 K N 1.050 121.351 120.400 -0.166 0.000 2.026 333 K HA -0.189 4.057 4.320 -0.123 0.000 0.208 333 K C 1.774 178.360 176.600 -0.023 0.000 1.048 333 K CA 1.923 58.167 56.287 -0.070 0.000 0.929 333 K CB -1.052 31.418 32.500 -0.050 0.000 0.713 333 K HN 0.254 nan 8.250 nan 0.000 0.439 334 D N 0.418 120.828 120.400 0.016 0.000 2.264 334 D HA -0.098 4.468 4.640 -0.123 0.000 0.208 334 D C 2.220 178.587 176.300 0.112 0.000 0.966 334 D CA 1.769 55.835 54.000 0.111 0.000 0.864 334 D CB 0.056 40.993 40.800 0.228 0.000 0.933 334 D HN 0.614 nan 8.370 nan 0.000 0.499 335 S N 0.267 115.992 115.700 0.042 0.000 2.436 335 S HA -0.089 4.307 4.470 -0.123 0.000 0.228 335 S C 1.434 176.187 174.600 0.256 0.000 1.014 335 S CA 0.564 58.840 58.200 0.126 0.000 0.950 335 S CB 0.080 63.335 63.200 0.091 0.000 0.784 335 S HN 0.003 nan 8.310 nan 0.000 0.504 336 D N 2.533 123.014 120.400 0.135 0.000 2.269 336 D HA -0.038 4.528 4.640 -0.123 0.000 0.208 336 D C 1.610 177.919 176.300 0.015 0.000 0.963 336 D CA 0.722 54.801 54.000 0.131 0.000 0.864 336 D CB -0.166 40.672 40.800 0.063 0.000 0.936 336 D HN 0.704 nan 8.370 nan 0.000 0.505 337 R N 0.864 121.363 120.500 -0.002 0.000 2.978 337 R HA 0.161 4.427 4.340 -0.123 0.000 0.298 337 R C -0.713 175.544 176.300 -0.072 0.000 1.296 337 R CA -0.361 55.711 56.100 -0.047 0.000 1.181 337 R CB -0.742 29.542 30.300 -0.027 0.000 1.348 337 R HN -0.290 nan 8.270 nan 0.000 0.585 338 D N 1.986 122.218 120.400 -0.280 0.000 3.126 338 D HA -0.268 4.299 4.640 -0.123 0.000 0.197 338 D C -1.258 175.036 176.300 -0.011 0.000 1.254 338 D CA 1.429 55.258 54.000 -0.285 0.000 0.785 338 D CB -0.495 40.125 40.800 -0.300 0.000 0.861 338 D HN 0.609 nan 8.370 nan 0.000 0.392 339 Y N 1.559 121.760 120.300 -0.165 0.000 2.361 339 Y HA 0.520 4.996 4.550 -0.122 0.000 0.337 339 Y C -1.523 174.302 175.900 -0.125 0.000 0.965 339 Y CA -1.365 56.696 58.100 -0.065 0.000 1.091 339 Y CB 0.790 39.223 38.460 -0.045 0.000 1.182 339 Y HN 0.020 nan 8.280 nan 0.000 0.450 340 Y N 5.809 126.051 120.300 -0.096 0.000 2.308 340 Y HA 0.552 5.028 4.550 -0.123 0.000 0.329 340 Y C 0.143 175.891 175.900 -0.254 0.000 1.111 340 Y CA -0.659 57.320 58.100 -0.201 0.000 1.179 340 Y CB 1.275 39.717 38.460 -0.029 0.000 1.201 340 Y HN 0.599 nan 8.280 nan 0.000 0.483 341 M N 2.847 122.333 119.600 -0.190 0.000 2.578 341 M HA 0.347 4.753 4.480 -0.123 0.000 0.321 341 M C -0.461 175.870 176.300 0.050 0.000 1.182 341 M CA -1.003 54.232 55.300 -0.109 0.000 0.965 341 M CB 1.691 34.134 32.600 -0.263 0.000 1.694 341 M HN 0.757 nan 8.290 nan 0.000 0.461 342 N N 0.781 119.543 118.700 0.105 0.000 2.448 342 N HA 0.520 5.187 4.740 -0.123 0.000 0.274 342 N C 0.543 176.110 175.510 0.096 0.000 1.239 342 N CA -0.353 52.820 53.050 0.206 0.000 0.982 342 N CB 0.329 39.063 38.487 0.411 0.000 1.199 342 N HN 0.691 nan 8.380 nan 0.000 0.576 343 A N -0.290 122.647 122.820 0.196 0.000 1.892 343 A HA -0.175 4.072 4.320 -0.123 0.000 0.218 343 A C 1.914 179.425 177.584 -0.122 0.000 1.188 343 A CA 1.641 53.733 52.037 0.091 0.000 0.631 343 A CB -1.111 18.042 19.000 0.255 0.000 0.822 343 A HN 0.670 nan 8.150 nan 0.000 0.447 344 L N 0.180 121.095 121.223 -0.514 0.000 2.046 344 L HA -0.145 4.121 4.340 -0.123 0.000 0.208 344 L C 2.187 178.905 176.870 -0.253 0.000 1.077 344 L CA 2.448 56.980 54.840 -0.512 0.000 0.747 344 L CB -0.738 40.752 42.059 -0.949 0.000 0.896 344 L HN 0.547 nan 8.230 nan 0.000 0.432 345 E N -0.384 119.692 120.200 -0.207 0.000 2.110 345 E HA -0.201 4.075 4.350 -0.123 0.000 0.193 345 E C 2.154 178.771 176.600 0.029 0.000 0.988 345 E CA 1.067 57.442 56.400 -0.041 0.000 0.804 345 E CB -0.330 29.379 29.700 0.016 0.000 0.745 345 E HN 0.653 nan 8.360 nan 0.000 0.458 346 A N 1.878 124.693 122.820 -0.009 0.000 1.933 346 A HA -0.226 4.021 4.320 -0.123 0.000 0.218 346 A C 2.087 179.720 177.584 0.082 0.000 1.175 346 A CA 1.587 53.642 52.037 0.030 0.000 0.628 346 A CB -0.354 18.646 19.000 -0.001 0.000 0.814 346 A HN 0.089 nan 8.150 nan 0.000 0.444 347 K N -0.269 120.148 120.400 0.027 0.000 2.025 347 K HA -0.188 4.058 4.320 -0.123 0.000 0.207 347 K C 2.125 178.750 176.600 0.042 0.000 1.049 347 K CA 1.612 57.915 56.287 0.025 0.000 0.933 347 K CB -0.258 32.234 32.500 -0.014 0.000 0.714 347 K HN 0.613 nan 8.250 nan 0.000 0.438 348 Q N -0.864 118.956 119.800 0.034 0.000 2.226 348 Q HA -0.202 4.064 4.340 -0.123 0.000 0.204 348 Q C 1.726 177.770 176.000 0.074 0.000 0.975 348 Q CA 1.470 57.296 55.803 0.038 0.000 0.866 348 Q CB -0.158 28.597 28.738 0.028 0.000 0.915 348 Q HN 0.409 nan 8.270 nan 0.000 0.440 349 Y N -0.034 120.269 120.300 0.005 0.000 2.457 349 Y HA 0.021 4.496 4.550 -0.124 0.000 0.292 349 Y C 1.415 177.330 175.900 0.026 0.000 1.125 349 Y CA 1.324 59.438 58.100 0.023 0.000 1.254 349 Y CB 0.352 38.830 38.460 0.030 0.000 1.012 349 Y HN 0.208 nan 8.280 nan 0.000 0.555 350 G N -0.399 108.469 108.800 0.113 0.000 2.159 350 G HA2 -0.269 3.618 3.960 -0.123 0.000 0.227 350 G HA3 -0.269 3.618 3.960 -0.123 0.000 0.227 350 G C 0.913 175.892 174.900 0.131 0.000 0.986 350 G CA 0.341 45.484 45.100 0.073 0.000 0.651 350 G HN 0.427 nan 8.290 nan 0.000 0.523 351 I N 0.649 121.325 120.570 0.178 0.000 2.406 351 I HA 0.225 4.321 4.170 -0.123 0.000 0.249 351 I C 1.620 177.779 176.117 0.071 0.000 1.122 351 I CA 1.386 62.773 61.300 0.145 0.000 1.431 351 I CB -0.064 38.016 38.000 0.133 0.000 1.087 351 I HN 0.509 nan 8.210 nan 0.000 0.424 352 I N -3.800 116.803 120.570 0.056 0.000 3.108 352 I HA 0.394 4.491 4.170 -0.123 0.000 0.312 352 I C -0.255 175.876 176.117 0.023 0.000 1.095 352 I CA -0.748 60.568 61.300 0.027 0.000 1.000 352 I CB 1.837 39.852 38.000 0.025 0.000 1.229 352 I HN -0.199 nan 8.210 nan 0.000 0.454 353 D N 0.879 121.285 120.400 0.011 0.000 2.338 353 D HA 0.067 4.634 4.640 -0.123 0.000 0.208 353 D C 0.066 176.372 176.300 0.010 0.000 0.997 353 D CA 0.852 54.857 54.000 0.009 0.000 0.880 353 D CB 0.720 41.520 40.800 0.000 0.000 0.980 353 D HN 0.791 nan 8.370 nan 0.000 0.509 354 E N -0.606 119.602 120.200 0.015 0.000 2.388 354 E HA 0.352 4.628 4.350 -0.123 0.000 0.280 354 E C -1.602 175.020 176.600 0.037 0.000 1.019 354 E CA -0.809 55.603 56.400 0.021 0.000 0.806 354 E CB 1.645 31.357 29.700 0.021 0.000 1.246 354 E HN -0.303 nan 8.360 nan 0.000 0.443 355 V N 3.094 123.036 119.914 0.047 0.000 2.364 355 V HA 0.269 4.315 4.120 -0.123 0.000 0.272 355 V C 0.451 176.598 176.094 0.089 0.000 1.036 355 V CA -0.596 61.753 62.300 0.082 0.000 0.880 355 V CB 0.736 32.622 31.823 0.106 0.000 0.991 355 V HN 0.612 nan 8.190 nan 0.000 0.460 356 I N 4.016 124.644 120.570 0.096 0.000 2.668 356 I HA 0.144 4.240 4.170 -0.123 0.000 0.285 356 I C 1.160 177.331 176.117 0.091 0.000 1.168 356 I CA 0.516 61.869 61.300 0.088 0.000 1.424 356 I CB 0.291 38.350 38.000 0.098 0.000 1.377 356 I HN 0.871 nan 8.210 nan 0.000 0.560 357 E N 5.328 125.573 120.200 0.076 0.000 2.398 357 E HA 0.417 4.693 4.350 -0.123 0.000 0.263 357 E C -0.196 176.441 176.600 0.061 0.000 1.046 357 E CA -0.192 56.251 56.400 0.071 0.000 0.908 357 E CB 0.790 30.525 29.700 0.058 0.000 0.963 357 E HN 0.649 nan 8.360 nan 0.000 0.431 358 T N 1.191 115.777 114.554 0.054 0.000 2.883 358 T HA 0.377 4.653 4.350 -0.123 0.000 0.296 358 T C 0.611 175.325 174.700 0.023 0.000 1.117 358 T CA -0.725 61.397 62.100 0.036 0.000 1.006 358 T CB 1.402 70.289 68.868 0.030 0.000 1.191 358 T HN 0.481 nan 8.240 nan 0.000 0.508 359 K N 0.254 120.661 120.400 0.011 0.000 2.555 359 K HA 0.149 4.395 4.320 -0.123 0.000 0.193 359 K C -0.030 176.565 176.600 -0.008 0.000 1.032 359 K CA 0.323 56.611 56.287 0.003 0.000 1.004 359 K CB -0.004 32.496 32.500 -0.001 0.000 0.804 359 K HN 0.103 nan 8.250 nan 0.000 0.496 360 L N 2.123 123.338 121.223 -0.013 0.000 2.377 360 L HA 0.322 4.588 4.340 -0.123 0.000 0.270 360 L C -2.594 174.255 176.870 -0.036 0.000 0.991 360 L CA -2.339 52.479 54.840 -0.036 0.000 0.851 360 L CB 1.105 43.130 42.059 -0.056 0.000 1.218 360 L HN -0.138 nan 8.230 nan 0.000 0.420 361 P HA 0.092 nan 4.420 nan 0.000 0.271 361 P C -0.919 176.329 177.300 -0.086 0.000 1.216 361 P CA -0.133 62.956 63.100 -0.017 0.000 0.776 361 P CB 0.603 32.302 31.700 -0.002 0.000 0.881 362 H N 4.038 122.988 119.070 -0.199 0.000 2.690 362 H HA 0.125 4.607 4.556 -0.123 0.000 0.314 362 H C -1.541 173.570 175.328 -0.362 0.000 1.069 362 H CA -1.586 54.206 56.048 -0.426 0.000 1.436 362 H CB 0.941 30.158 29.762 -0.908 0.000 1.462 362 H HN 0.190 nan 8.280 nan 0.000 0.511 363 P HA -0.162 nan 4.420 nan 0.000 0.219 363 P C -0.056 177.162 177.300 -0.137 0.000 1.144 363 P CA 1.349 64.178 63.100 -0.451 0.000 0.806 363 P CB 0.061 31.287 31.700 -0.790 0.000 0.771 364 Y N -3.658 116.827 120.300 0.307 0.000 2.481 364 Y HA 0.337 4.813 4.550 -0.123 0.000 0.247 364 Y C 1.001 177.257 175.900 0.593 0.000 1.151 364 Y CA -1.025 57.308 58.100 0.389 0.000 1.238 364 Y CB -0.396 38.313 38.460 0.416 0.000 1.179 364 Y HN -0.098 nan 8.280 nan 0.000 0.524 365 F N -0.007 120.106 119.950 0.271 0.000 2.585 365 F HA 0.737 5.190 4.527 -0.123 0.000 0.350 365 F C 0.530 176.394 175.800 0.106 0.000 1.074 365 F CA -0.835 57.237 58.000 0.120 0.000 1.032 365 F CB 1.131 40.151 39.000 0.034 0.000 1.330 365 F HN -0.079 nan 8.300 nan 0.000 0.495 366 N N 0.000 118.879 118.700 0.299 0.000 1.763 366 N HA 0.000 4.666 4.740 -0.123 0.000 0.220 366 N CA 0.000 53.155 53.050 0.175 0.000 0.885 366 N CB 0.000 38.563 38.487 0.127 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667