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_B DATA FIRST_RESID 177 DATA SEQUENCE HMDIKDMKKD VKLFFFKKRI IYLTDEINKK TADELISQLL YLDNINHNDI DATA SEQUENCE KIYINSPGGS INEGLAILDI FNYIKSDIQT ISFGLVASMA SVILASGKKG DATA SEQUENCE KRKSLPNCRI MIHXXXXXXX XXXXXXXXQT 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 0.000 175.313 175.328 -0.025 0.000 0.993 177 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 177 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 178 M N 2.975 122.547 119.600 -0.047 0.000 2.974 178 M HA 0.330 4.807 4.480 -0.005 0.000 0.301 178 M C 0.871 177.141 176.300 -0.050 0.000 1.409 178 M CA 0.660 55.912 55.300 -0.080 0.000 1.515 178 M CB 0.010 32.551 32.600 -0.099 0.000 1.163 178 M HN 0.955 nan 8.290 nan 0.000 0.520 179 D N 4.750 125.135 120.400 -0.024 0.000 3.038 179 D HA 0.364 5.002 4.640 -0.005 0.000 0.243 179 D C 0.108 176.408 176.300 0.000 0.000 1.245 179 D CA -0.222 53.776 54.000 -0.003 0.000 0.871 179 D CB -0.551 40.259 40.800 0.018 0.000 1.089 179 D HN 0.692 nan 8.370 nan 0.000 0.464 180 I N -4.274 116.282 120.570 -0.023 0.000 2.354 180 I HA 0.440 4.608 4.170 -0.005 0.000 0.292 180 I C 0.497 176.605 176.117 -0.015 0.000 0.989 180 I CA -1.068 60.222 61.300 -0.016 0.000 1.188 180 I CB 2.132 40.104 38.000 -0.047 0.000 1.342 180 I HN -0.197 nan 8.210 nan 0.000 0.457 181 K N 3.095 123.493 120.400 -0.003 0.000 2.437 181 K HA 0.194 4.511 4.320 -0.005 0.000 0.198 181 K C -0.301 176.296 176.600 -0.006 0.000 1.024 181 K CA 0.017 56.301 56.287 -0.004 0.000 1.148 181 K CB -0.906 31.595 32.500 0.001 0.000 0.860 181 K HN 0.888 nan 8.250 nan 0.000 0.515 182 D N -1.209 119.186 120.400 -0.008 0.000 2.654 182 D HA 0.172 4.810 4.640 -0.005 0.000 0.231 182 D C -0.146 176.146 176.300 -0.014 0.000 1.239 182 D CA -0.497 53.498 54.000 -0.009 0.000 0.790 182 D CB 1.669 42.468 40.800 -0.003 0.000 1.480 182 D HN 0.005 nan 8.370 nan 0.000 0.442 183 M N 2.139 121.729 119.600 -0.017 0.000 2.441 183 M HA 0.185 4.662 4.480 -0.005 0.000 0.244 183 M C 0.735 177.025 176.300 -0.017 0.000 1.122 183 M CA 0.566 55.854 55.300 -0.021 0.000 1.041 183 M CB 0.227 32.812 32.600 -0.024 0.000 1.438 183 M HN 0.283 nan 8.290 nan 0.000 0.484 184 K N -0.498 119.894 120.400 -0.012 0.000 2.363 184 K HA 0.219 4.536 4.320 -0.005 0.000 0.215 184 K C 2.230 178.827 176.600 -0.004 0.000 1.179 184 K CA 0.698 56.976 56.287 -0.015 0.000 0.856 184 K CB -0.206 32.282 32.500 -0.020 0.000 1.371 184 K HN 0.041 nan 8.250 nan 0.000 0.455 185 K N 1.837 122.236 120.400 -0.001 0.000 2.001 185 K HA -0.144 4.174 4.320 -0.005 0.000 0.208 185 K C 1.714 178.334 176.600 0.033 0.000 1.048 185 K CA 2.258 58.549 56.287 0.006 0.000 0.932 185 K CB -0.969 31.530 32.500 -0.001 0.000 0.715 185 K HN 0.073 nan 8.250 nan 0.000 0.437 186 D N 0.229 120.649 120.400 0.033 0.000 2.178 186 D HA -0.078 4.559 4.640 -0.005 0.000 0.201 186 D C 1.870 178.224 176.300 0.089 0.000 0.980 186 D CA 1.170 55.203 54.000 0.055 0.000 0.842 186 D CB -0.095 40.724 40.800 0.030 0.000 0.948 186 D HN 0.187 nan 8.370 nan 0.000 0.472 187 V N 0.895 120.849 119.914 0.067 0.000 2.358 187 V HA -0.183 3.934 4.120 -0.005 0.000 0.246 187 V C 2.376 178.631 176.094 0.268 0.000 1.047 187 V CA 1.288 63.647 62.300 0.099 0.000 1.035 187 V CB -0.215 31.651 31.823 0.072 0.000 0.658 187 V HN 0.116 nan 8.190 nan 0.000 0.452 188 K N -0.317 120.207 120.400 0.205 0.000 2.097 188 K HA -0.092 4.225 4.320 -0.005 0.000 0.205 188 K C 2.050 178.844 176.600 0.323 0.000 1.050 188 K CA 1.119 57.561 56.287 0.259 0.000 0.938 188 K CB -0.690 31.863 32.500 0.088 0.000 0.718 188 K HN 0.333 nan 8.250 nan 0.000 0.442 189 L N 0.636 121.995 121.223 0.226 0.000 2.046 189 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 189 L C 2.178 179.214 176.870 0.276 0.000 1.077 189 L CA 1.354 56.337 54.840 0.237 0.000 0.747 189 L CB -0.669 41.480 42.059 0.150 0.000 0.896 189 L HN 0.103 nan 8.230 nan 0.000 0.432 190 F N -0.571 119.423 119.950 0.074 0.000 2.126 190 F HA -0.278 4.247 4.527 -0.003 0.000 0.299 190 F C 1.956 177.745 175.800 -0.019 0.000 1.096 190 F CA 1.767 59.740 58.000 -0.045 0.000 1.255 190 F CB -0.512 38.359 39.000 -0.215 0.000 0.997 190 F HN 0.089 nan 8.300 nan 0.000 0.479 191 F N -0.973 119.164 119.950 0.311 0.000 2.206 191 F HA -0.121 4.403 4.527 -0.005 0.000 0.298 191 F C 2.338 178.250 175.800 0.186 0.000 1.090 191 F CA 1.308 59.453 58.000 0.242 0.000 1.323 191 F CB -0.806 38.497 39.000 0.504 0.000 1.028 191 F HN 0.054 nan 8.300 nan 0.000 0.492 192 F N 1.386 121.494 119.950 0.264 0.000 2.126 192 F HA -0.240 4.284 4.527 -0.005 0.000 0.299 192 F C 2.115 177.962 175.800 0.078 0.000 1.096 192 F CA 1.563 59.661 58.000 0.163 0.000 1.255 192 F CB -0.228 38.849 39.000 0.128 0.000 0.997 192 F HN -0.204 nan 8.300 nan 0.000 0.479 193 K N -0.013 120.377 120.400 -0.016 0.000 2.439 193 K HA -0.088 4.229 4.320 -0.005 0.000 0.197 193 K C 1.030 177.504 176.600 -0.210 0.000 1.041 193 K CA 0.766 56.954 56.287 -0.165 0.000 0.970 193 K CB -0.036 32.397 32.500 -0.111 0.000 0.773 193 K HN 0.273 nan 8.250 nan 0.000 0.479 194 K N 0.604 120.891 120.400 -0.189 0.000 2.498 194 K HA 0.172 4.490 4.320 -0.005 0.000 0.207 194 K C -0.577 175.985 176.600 -0.062 0.000 1.033 194 K CA -0.100 56.093 56.287 -0.156 0.000 1.138 194 K CB 0.570 32.949 32.500 -0.201 0.000 0.860 194 K HN 0.064 nan 8.250 nan 0.000 0.490 195 R N 0.435 120.876 120.500 -0.099 0.000 3.531 195 R HA -0.170 4.167 4.340 -0.005 0.000 0.280 195 R C -0.557 175.746 176.300 0.006 0.000 1.130 195 R CA 0.720 56.766 56.100 -0.089 0.000 0.757 195 R CB -2.379 27.857 30.300 -0.107 0.000 1.218 195 R HN 0.251 nan 8.270 nan 0.000 0.454 196 I N 1.362 122.013 120.570 0.134 0.000 2.436 196 I HA 0.473 4.640 4.170 -0.005 0.000 0.289 196 I C 0.465 176.746 176.117 0.273 0.000 1.010 196 I CA -0.837 60.551 61.300 0.146 0.000 1.098 196 I CB 1.662 39.810 38.000 0.247 0.000 1.266 196 I HN 0.008 nan 8.210 nan 0.000 0.434 197 I N 5.433 126.083 120.570 0.133 0.000 2.740 197 I HA 0.388 4.555 4.170 -0.005 0.000 0.303 197 I C -1.296 174.882 176.117 0.101 0.000 1.044 197 I CA -0.868 60.573 61.300 0.235 0.000 1.064 197 I CB 2.161 40.284 38.000 0.205 0.000 1.249 197 I HN 0.340 nan 8.210 nan 0.000 0.433 198 Y N 4.805 125.197 120.300 0.154 0.000 2.328 198 Y HA 0.421 4.968 4.550 -0.004 0.000 0.336 198 Y C -0.342 175.607 175.900 0.082 0.000 0.960 198 Y CA -0.751 57.432 58.100 0.139 0.000 1.134 198 Y CB 1.653 40.194 38.460 0.135 0.000 1.166 198 Y HN 0.275 nan 8.280 nan 0.000 0.464 199 L N 4.946 126.261 121.223 0.152 0.000 2.504 199 L HA 0.400 4.738 4.340 -0.005 0.000 0.249 199 L C 0.349 177.260 176.870 0.068 0.000 1.120 199 L CA -0.174 54.722 54.840 0.094 0.000 0.997 199 L CB -0.132 41.960 42.059 0.055 0.000 1.349 199 L HN 0.668 nan 8.230 nan 0.000 0.439 200 T N -1.678 112.947 114.554 0.119 0.000 3.316 200 T HA 0.459 4.806 4.350 -0.005 0.000 0.253 200 T C -0.129 174.623 174.700 0.088 0.000 0.995 200 T CA -0.566 61.603 62.100 0.115 0.000 1.031 200 T CB -0.117 68.877 68.868 0.210 0.000 1.125 200 T HN 0.408 nan 8.240 nan 0.000 0.539 201 D N 0.525 120.962 120.400 0.061 0.000 2.596 201 D HA 0.214 4.851 4.640 -0.005 0.000 0.262 201 D C -1.049 175.270 176.300 0.032 0.000 1.210 201 D CA -0.503 53.525 54.000 0.046 0.000 0.873 201 D CB 2.451 43.276 40.800 0.041 0.000 1.408 201 D HN 0.389 nan 8.370 nan 0.000 0.441 202 E N 1.132 121.348 120.200 0.026 0.000 2.413 202 E HA 0.076 4.424 4.350 -0.005 0.000 0.263 202 E C -0.203 176.404 176.600 0.011 0.000 1.015 202 E CA -0.100 56.310 56.400 0.017 0.000 0.916 202 E CB 0.545 30.254 29.700 0.015 0.000 0.947 202 E HN 0.327 nan 8.360 nan 0.000 0.440 203 I N 5.719 126.290 120.570 0.003 0.000 2.347 203 I HA 0.108 4.275 4.170 -0.005 0.000 0.294 203 I C 0.402 176.516 176.117 -0.005 0.000 1.090 203 I CA 0.059 61.356 61.300 -0.004 0.000 1.314 203 I CB -0.314 37.676 38.000 -0.017 0.000 1.423 203 I HN 0.531 nan 8.210 nan 0.000 0.503 204 N N 3.980 122.680 118.700 -0.001 0.000 3.102 204 N HA 0.344 5.081 4.740 -0.005 0.000 0.299 204 N C 0.473 175.983 175.510 -0.001 0.000 1.482 204 N CA -0.919 52.130 53.050 -0.002 0.000 0.785 204 N CB 1.265 39.752 38.487 0.001 0.000 1.680 204 N HN 0.072 nan 8.380 nan 0.000 0.594 205 K N 0.875 121.275 120.400 -0.001 0.000 2.034 205 K HA -0.224 4.093 4.320 -0.005 0.000 0.214 205 K C 1.903 178.504 176.600 0.002 0.000 1.051 205 K CA 2.010 58.297 56.287 -0.000 0.000 0.931 205 K CB -0.324 32.175 32.500 -0.001 0.000 0.715 205 K HN 0.586 nan 8.250 nan 0.000 0.446 206 K N -0.630 119.771 120.400 0.002 0.000 2.026 206 K HA -0.134 4.183 4.320 -0.005 0.000 0.208 206 K C 1.912 178.515 176.600 0.005 0.000 1.048 206 K CA 2.030 58.318 56.287 0.002 0.000 0.929 206 K CB -0.348 32.153 32.500 0.001 0.000 0.713 206 K HN 0.490 nan 8.250 nan 0.000 0.439 207 T N -1.576 112.983 114.554 0.008 0.000 2.857 207 T HA 0.029 4.376 4.350 -0.005 0.000 0.266 207 T C 2.015 176.727 174.700 0.019 0.000 1.048 207 T CA 0.851 62.959 62.100 0.014 0.000 1.139 207 T CB -0.311 68.567 68.868 0.017 0.000 0.874 207 T HN 0.252 nan 8.240 nan 0.000 0.455 208 A N 2.264 125.093 122.820 0.014 0.000 1.858 208 A HA -0.091 4.226 4.320 -0.005 0.000 0.216 208 A C 2.126 179.726 177.584 0.027 0.000 1.190 208 A CA 1.986 54.033 52.037 0.017 0.000 0.617 208 A CB -1.254 17.748 19.000 0.004 0.000 0.827 208 A HN 0.612 nan 8.150 nan 0.000 0.443 209 D N -0.671 119.740 120.400 0.019 0.000 2.123 209 D HA -0.192 4.445 4.640 -0.005 0.000 0.196 209 D C 1.852 178.167 176.300 0.026 0.000 0.992 209 D CA 1.844 55.856 54.000 0.021 0.000 0.833 209 D CB -0.147 40.660 40.800 0.012 0.000 0.954 209 D HN 0.630 nan 8.370 nan 0.000 0.455 210 E N -0.765 119.445 120.200 0.016 0.000 2.031 210 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 210 E C 2.053 178.668 176.600 0.025 0.000 0.994 210 E CA 0.770 57.172 56.400 0.004 0.000 0.800 210 E CB -0.183 29.510 29.700 -0.012 0.000 0.752 210 E HN 0.259 nan 8.360 nan 0.000 0.447 211 L N 1.161 122.413 121.223 0.050 0.000 2.012 211 L HA -0.174 4.164 4.340 -0.005 0.000 0.210 211 L C 2.050 178.997 176.870 0.128 0.000 1.073 211 L CA 1.575 56.471 54.840 0.093 0.000 0.748 211 L CB -0.346 41.777 42.059 0.107 0.000 0.891 211 L HN 0.152 nan 8.230 nan 0.000 0.431 212 I N -1.066 119.570 120.570 0.111 0.000 2.208 212 I HA -0.330 3.837 4.170 -0.005 0.000 0.245 212 I C 2.387 178.587 176.117 0.138 0.000 1.097 212 I CA 1.470 62.846 61.300 0.126 0.000 1.363 212 I CB -0.404 37.648 38.000 0.087 0.000 1.051 212 I HN 0.239 nan 8.210 nan 0.000 0.413 213 S N -0.024 115.744 115.700 0.113 0.000 2.368 213 S HA -0.241 4.226 4.470 -0.005 0.000 0.225 213 S C 1.949 176.674 174.600 0.208 0.000 1.030 213 S CA 1.292 59.570 58.200 0.131 0.000 0.999 213 S CB -0.252 62.994 63.200 0.076 0.000 0.844 213 S HN 0.466 nan 8.310 nan 0.000 0.459 214 Q N 0.478 120.395 119.800 0.195 0.000 2.079 214 Q HA 0.015 4.352 4.340 -0.005 0.000 0.200 214 Q C 2.179 178.433 176.000 0.422 0.000 0.974 214 Q CA 1.045 57.061 55.803 0.355 0.000 0.840 214 Q CB -0.271 28.597 28.738 0.218 0.000 0.898 214 Q HN 0.457 nan 8.270 nan 0.000 0.430 215 L N 0.049 121.434 121.223 0.269 0.000 2.027 215 L HA -0.191 4.146 4.340 -0.005 0.000 0.206 215 L C 2.248 179.222 176.870 0.174 0.000 1.074 215 L CA 0.936 55.891 54.840 0.192 0.000 0.745 215 L CB -0.355 41.799 42.059 0.159 0.000 0.898 215 L HN 0.269 nan 8.230 nan 0.000 0.433 216 L N -1.481 119.861 121.223 0.198 0.000 2.083 216 L HA -0.275 4.062 4.340 -0.005 0.000 0.209 216 L C 2.591 179.554 176.870 0.155 0.000 1.083 216 L CA 1.340 56.286 54.840 0.177 0.000 0.752 216 L CB -0.574 41.598 42.059 0.188 0.000 0.899 216 L HN 0.264 nan 8.230 nan 0.000 0.433 217 Y N 0.530 120.897 120.300 0.111 0.000 2.163 217 Y HA -0.219 4.328 4.550 -0.005 0.000 0.288 217 Y C 2.346 178.250 175.900 0.006 0.000 1.136 217 Y CA 1.465 59.620 58.100 0.092 0.000 1.147 217 Y CB -0.122 38.455 38.460 0.195 0.000 0.987 217 Y HN -0.037 nan 8.280 nan 0.000 0.509 218 L N 0.061 121.327 121.223 0.071 0.000 2.017 218 L HA -0.239 4.098 4.340 -0.005 0.000 0.208 218 L C 2.173 178.916 176.870 -0.211 0.000 1.073 218 L CA 1.911 56.663 54.840 -0.148 0.000 0.745 218 L CB -0.718 41.291 42.059 -0.083 0.000 0.894 218 L HN 0.214 nan 8.230 nan 0.000 0.432 219 D N -0.093 120.241 120.400 -0.110 0.000 2.265 219 D HA -0.233 4.405 4.640 -0.005 0.000 0.208 219 D C 1.931 178.094 176.300 -0.229 0.000 0.977 219 D CA 0.812 54.745 54.000 -0.112 0.000 0.871 219 D CB -0.064 40.741 40.800 0.009 0.000 0.925 219 D HN 0.165 nan 8.370 nan 0.000 0.485 220 N N -0.150 118.407 118.700 -0.238 0.000 2.446 220 N HA -0.063 4.674 4.740 -0.005 0.000 0.179 220 N C 1.351 176.655 175.510 -0.343 0.000 1.054 220 N CA 0.269 53.165 53.050 -0.258 0.000 0.905 220 N CB 0.176 38.537 38.487 -0.209 0.000 0.973 220 N HN 0.196 nan 8.380 nan 0.000 0.448 221 I N 0.911 121.234 120.570 -0.412 0.000 2.339 221 I HA -0.006 4.161 4.170 -0.005 0.000 0.245 221 I C 0.939 176.857 176.117 -0.331 0.000 1.096 221 I CA 0.930 62.011 61.300 -0.365 0.000 1.408 221 I CB -0.898 36.880 38.000 -0.370 0.000 1.092 221 I HN 0.292 nan 8.210 nan 0.000 0.423 222 N N -0.553 117.908 118.700 -0.400 0.000 3.339 222 N HA 0.102 4.839 4.740 -0.005 0.000 0.275 222 N C -0.759 174.420 175.510 -0.552 0.000 1.514 222 N CA -0.527 52.254 53.050 -0.447 0.000 0.879 222 N CB 1.172 39.515 38.487 -0.239 0.000 1.557 222 N HN 0.016 nan 8.380 nan 0.000 0.524 223 H N -0.919 118.092 119.070 -0.099 0.000 2.475 223 H HA 0.345 4.898 4.556 -0.005 0.000 0.276 223 H C -0.445 174.827 175.328 -0.093 0.000 1.126 223 H CA -0.649 55.340 56.048 -0.098 0.000 1.023 223 H CB -0.072 29.636 29.762 -0.090 0.000 1.669 223 H HN 0.322 nan 8.280 nan 0.000 0.573 224 N N 1.139 119.816 118.700 -0.038 0.000 2.354 224 N HA -0.028 4.709 4.740 -0.005 0.000 0.246 224 N C -0.077 175.396 175.510 -0.061 0.000 1.285 224 N CA 0.006 53.027 53.050 -0.048 0.000 0.925 224 N CB 0.548 38.993 38.487 -0.069 0.000 1.174 224 N HN 0.273 nan 8.380 nan 0.000 0.478 225 D N 0.425 120.785 120.400 -0.066 0.000 2.472 225 D HA 0.154 4.791 4.640 -0.005 0.000 0.237 225 D C 0.022 176.260 176.300 -0.103 0.000 1.141 225 D CA 0.542 54.490 54.000 -0.086 0.000 0.875 225 D CB 0.515 41.266 40.800 -0.081 0.000 1.192 225 D HN 0.260 nan 8.370 nan 0.000 0.450 226 I N 1.820 122.311 120.570 -0.131 0.000 2.406 226 I HA 0.215 4.382 4.170 -0.005 0.000 0.290 226 I C 0.254 176.266 176.117 -0.175 0.000 0.999 226 I CA -0.837 60.381 61.300 -0.137 0.000 1.124 226 I CB 1.590 39.504 38.000 -0.144 0.000 1.289 226 I HN 0.042 nan 8.210 nan 0.000 0.441 227 K N 7.454 127.748 120.400 -0.177 0.000 2.185 227 K HA 0.643 4.960 4.320 -0.005 0.000 0.269 227 K C -1.221 175.191 176.600 -0.314 0.000 0.987 227 K CA -0.486 55.636 56.287 -0.275 0.000 0.865 227 K CB 1.236 33.537 32.500 -0.330 0.000 1.090 227 K HN 0.570 nan 8.250 nan 0.000 0.450 228 I N 5.268 125.636 120.570 -0.337 0.000 2.411 228 I HA 0.186 4.353 4.170 -0.005 0.000 0.284 228 I C -0.973 174.943 176.117 -0.336 0.000 1.012 228 I CA -0.922 60.222 61.300 -0.259 0.000 1.119 228 I CB 1.076 39.022 38.000 -0.090 0.000 1.261 228 I HN 0.592 nan 8.210 nan 0.000 0.448 229 Y N 6.631 126.729 120.300 -0.338 0.000 2.393 229 Y HA 0.396 4.943 4.550 -0.004 0.000 0.338 229 Y C 0.337 175.979 175.900 -0.431 0.000 1.029 229 Y CA -0.180 57.658 58.100 -0.437 0.000 1.239 229 Y CB 0.754 38.875 38.460 -0.564 0.000 1.170 229 Y HN 0.364 nan 8.280 nan 0.000 0.515 230 I N 3.782 124.153 120.570 -0.332 0.000 2.433 230 I HA 0.280 4.447 4.170 -0.005 0.000 0.292 230 I C -0.586 175.281 176.117 -0.416 0.000 1.001 230 I CA -0.720 60.414 61.300 -0.276 0.000 1.119 230 I CB 1.708 39.627 38.000 -0.136 0.000 1.289 230 I HN 0.583 nan 8.210 nan 0.000 0.438 231 N N 4.092 122.639 118.700 -0.254 0.000 2.839 231 N HA 0.242 4.979 4.740 -0.005 0.000 0.230 231 N C -1.673 173.838 175.510 0.002 0.000 1.388 231 N CA -0.196 52.784 53.050 -0.117 0.000 0.747 231 N CB 1.223 39.693 38.487 -0.028 0.000 1.411 231 N HN 0.589 nan 8.380 nan 0.000 0.556 232 S N 2.204 117.906 115.700 0.003 0.000 2.546 232 S HA 0.621 5.088 4.470 -0.005 0.000 0.274 232 S C -2.367 172.249 174.600 0.026 0.000 1.121 232 S CA -1.216 56.996 58.200 0.021 0.000 0.887 232 S CB 1.745 64.949 63.200 0.007 0.000 1.094 232 S HN 0.294 nan 8.310 nan 0.000 0.474 233 P HA 0.283 nan 4.420 nan 0.000 0.245 233 P C 0.939 178.247 177.300 0.014 0.000 1.206 233 P CA 1.123 64.245 63.100 0.036 0.000 0.781 233 P CB -0.126 31.601 31.700 0.045 0.000 0.994 234 G N -1.100 107.702 108.800 0.004 0.000 2.384 234 G HA2 0.288 4.245 3.960 -0.005 0.000 0.200 234 G HA3 0.288 4.245 3.960 -0.005 0.000 0.200 234 G C -0.152 174.742 174.900 -0.010 0.000 1.205 234 G CA -0.137 44.957 45.100 -0.009 0.000 1.116 234 G HN 0.601 nan 8.290 nan 0.000 0.547 235 G N -1.621 107.169 108.800 -0.018 0.000 2.366 235 G HA2 0.507 4.465 3.960 -0.005 0.000 0.190 235 G HA3 0.507 4.465 3.960 -0.005 0.000 0.190 235 G C 0.262 175.149 174.900 -0.021 0.000 1.299 235 G CA 0.933 46.024 45.100 -0.016 0.000 1.056 235 G HN 2.252 nan 8.290 nan 0.000 0.468 236 S N 0.307 115.996 115.700 -0.017 0.000 2.555 236 S HA 0.192 4.659 4.470 -0.005 0.000 0.293 236 S C 1.915 176.503 174.600 -0.020 0.000 1.248 236 S CA 0.224 58.414 58.200 -0.017 0.000 1.096 236 S CB -0.383 62.809 63.200 -0.012 0.000 0.881 236 S HN 0.497 nan 8.310 nan 0.000 0.498 237 I N 4.946 125.503 120.570 -0.021 0.000 2.226 237 I HA -0.186 3.981 4.170 -0.005 0.000 0.245 237 I C 2.336 178.448 176.117 -0.008 0.000 1.100 237 I CA 0.808 62.096 61.300 -0.020 0.000 1.374 237 I CB -0.362 37.623 38.000 -0.025 0.000 1.057 237 I HN 0.631 nan 8.210 nan 0.000 0.413 238 N N 0.742 119.441 118.700 -0.002 0.000 2.069 238 N HA -0.180 4.557 4.740 -0.005 0.000 0.191 238 N C 1.705 177.211 175.510 -0.007 0.000 1.031 238 N CA 1.297 54.349 53.050 0.004 0.000 0.852 238 N CB -0.198 38.291 38.487 0.003 0.000 1.018 238 N HN 0.345 nan 8.380 nan 0.000 0.423 239 E N -0.016 120.176 120.200 -0.013 0.000 2.274 239 E HA -0.018 4.329 4.350 -0.005 0.000 0.194 239 E C 1.863 178.442 176.600 -0.035 0.000 0.996 239 E CA 0.379 56.768 56.400 -0.018 0.000 0.840 239 E CB -0.351 29.340 29.700 -0.014 0.000 0.772 239 E HN 0.411 nan 8.360 nan 0.000 0.491 240 G N 0.840 109.615 108.800 -0.041 0.000 2.408 240 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.215 240 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.215 240 G C 1.680 176.526 174.900 -0.091 0.000 1.156 240 G CA 0.006 45.062 45.100 -0.072 0.000 0.793 240 G HN 0.161 nan 8.290 nan 0.000 0.535 241 L N 0.625 121.819 121.223 -0.048 0.000 2.156 241 L HA 0.037 4.374 4.340 -0.005 0.000 0.208 241 L C 3.314 180.152 176.870 -0.055 0.000 1.095 241 L CA 0.747 55.562 54.840 -0.043 0.000 0.770 241 L CB -0.283 41.792 42.059 0.026 0.000 0.914 241 L HN 0.302 nan 8.230 nan 0.000 0.439 242 A N 0.604 123.400 122.820 -0.040 0.000 1.873 242 A HA -0.155 4.162 4.320 -0.005 0.000 0.215 242 A C 2.185 179.747 177.584 -0.037 0.000 1.186 242 A CA 1.319 53.337 52.037 -0.031 0.000 0.616 242 A CB -0.566 18.422 19.000 -0.020 0.000 0.823 242 A HN 0.324 nan 8.150 nan 0.000 0.442 243 I N -0.869 119.661 120.570 -0.068 0.000 2.286 243 I HA -0.230 3.937 4.170 -0.005 0.000 0.248 243 I C 2.379 178.379 176.117 -0.196 0.000 1.115 243 I CA 0.918 62.163 61.300 -0.092 0.000 1.392 243 I CB -0.259 37.635 38.000 -0.176 0.000 1.065 243 I HN 0.300 nan 8.210 nan 0.000 0.418 244 L N 0.716 121.787 121.223 -0.252 0.000 2.056 244 L HA -0.212 4.125 4.340 -0.005 0.000 0.207 244 L C 1.928 178.766 176.870 -0.054 0.000 1.078 244 L CA 1.955 56.638 54.840 -0.262 0.000 0.749 244 L CB -0.719 41.190 42.059 -0.250 0.000 0.901 244 L HN 0.145 nan 8.230 nan 0.000 0.433 245 D N -0.658 119.723 120.400 -0.033 0.000 2.117 245 D HA -0.152 4.485 4.640 -0.005 0.000 0.197 245 D C 2.217 178.583 176.300 0.111 0.000 0.987 245 D CA 1.105 55.118 54.000 0.022 0.000 0.829 245 D CB 0.012 40.803 40.800 -0.015 0.000 0.961 245 D HN 0.216 nan 8.370 nan 0.000 0.460 246 I N 0.148 120.797 120.570 0.132 0.000 2.439 246 I HA -0.178 3.989 4.170 -0.005 0.000 0.251 246 I C 2.045 178.361 176.117 0.332 0.000 1.139 246 I CA 0.580 62.018 61.300 0.230 0.000 1.438 246 I CB -0.890 37.230 38.000 0.200 0.000 1.085 246 I HN -0.065 nan 8.210 nan 0.000 0.427 247 F N 1.928 121.907 119.950 0.048 0.000 2.126 247 F HA -0.181 4.343 4.527 -0.005 0.000 0.299 247 F C 2.174 177.992 175.800 0.030 0.000 1.096 247 F CA 1.354 59.364 58.000 0.018 0.000 1.255 247 F CB -0.636 38.346 39.000 -0.031 0.000 0.997 247 F HN 0.226 nan 8.300 nan 0.000 0.479 248 N N -2.030 116.820 118.700 0.250 0.000 2.270 248 N HA -0.071 4.666 4.740 -0.005 0.000 0.198 248 N C 1.328 176.944 175.510 0.176 0.000 1.117 248 N CA 0.145 53.291 53.050 0.160 0.000 0.845 248 N CB 0.037 38.606 38.487 0.137 0.000 0.980 248 N HN 0.386 nan 8.380 nan 0.000 0.486 249 Y N 1.706 122.041 120.300 0.059 0.000 2.396 249 Y HA 0.205 4.752 4.550 -0.005 0.000 0.292 249 Y C 1.185 177.101 175.900 0.027 0.000 1.128 249 Y CA -0.205 57.920 58.100 0.042 0.000 1.194 249 Y CB 0.355 38.846 38.460 0.052 0.000 1.124 249 Y HN -0.128 nan 8.280 nan 0.000 0.543 250 I N -0.305 120.283 120.570 0.030 0.000 2.882 250 I HA 0.115 4.283 4.170 -0.005 0.000 0.286 250 I C 0.655 176.714 176.117 -0.096 0.000 1.139 250 I CA -0.339 60.919 61.300 -0.068 0.000 1.379 250 I CB 1.148 39.160 38.000 0.020 0.000 1.410 250 I HN 0.068 nan 8.210 nan 0.000 0.594 251 K N 1.992 122.332 120.400 -0.101 0.000 2.314 251 K HA 0.132 4.449 4.320 -0.005 0.000 0.198 251 K C 0.527 177.077 176.600 -0.084 0.000 1.045 251 K CA 0.222 56.406 56.287 -0.170 0.000 0.988 251 K CB 0.065 32.281 32.500 -0.474 0.000 0.783 251 K HN 0.667 nan 8.250 nan 0.000 0.484 252 S N 2.027 117.730 115.700 0.004 0.000 2.562 252 S HA 0.039 4.506 4.470 -0.005 0.000 0.281 252 S C -0.188 174.361 174.600 -0.084 0.000 1.333 252 S CA -0.338 57.852 58.200 -0.016 0.000 1.052 252 S CB 0.595 63.780 63.200 -0.025 0.000 0.884 252 S HN 0.077 nan 8.310 nan 0.000 0.506 253 D N 1.426 121.771 120.400 -0.091 0.000 2.345 253 D HA 0.335 4.972 4.640 -0.005 0.000 0.247 253 D C -0.145 176.050 176.300 -0.175 0.000 1.108 253 D CA 0.041 53.970 54.000 -0.119 0.000 0.894 253 D CB 0.556 41.301 40.800 -0.092 0.000 1.203 253 D HN 0.324 nan 8.370 nan 0.000 0.430 254 I N 2.341 122.767 120.570 -0.240 0.000 2.355 254 I HA 0.135 4.302 4.170 -0.005 0.000 0.288 254 I C 0.028 175.996 176.117 -0.249 0.000 0.999 254 I CA -0.721 60.376 61.300 -0.339 0.000 1.163 254 I CB 1.080 38.663 38.000 -0.696 0.000 1.316 254 I HN 0.170 nan 8.210 nan 0.000 0.454 255 Q N 4.719 124.393 119.800 -0.211 0.000 2.314 255 Q HA 0.478 4.815 4.340 -0.005 0.000 0.259 255 Q C -0.547 175.342 176.000 -0.185 0.000 0.951 255 Q CA -0.829 54.873 55.803 -0.169 0.000 0.909 255 Q CB 1.340 29.990 28.738 -0.146 0.000 1.236 255 Q HN 0.644 nan 8.270 nan 0.000 0.444 256 T N 1.032 115.506 114.554 -0.133 0.000 2.837 256 T HA 0.684 5.032 4.350 -0.005 0.000 0.285 256 T C -0.009 174.619 174.700 -0.120 0.000 0.984 256 T CA -0.682 61.348 62.100 -0.116 0.000 1.049 256 T CB 0.579 69.424 68.868 -0.039 0.000 0.947 256 T HN 0.607 nan 8.240 nan 0.000 0.472 257 I N 2.960 123.438 120.570 -0.154 0.000 2.500 257 I HA 0.324 4.491 4.170 -0.005 0.000 0.286 257 I C 0.137 176.212 176.117 -0.069 0.000 1.063 257 I CA -0.867 60.384 61.300 -0.081 0.000 1.062 257 I CB 2.166 40.109 38.000 -0.094 0.000 1.223 257 I HN 0.879 nan 8.210 nan 0.000 0.435 258 S N 6.529 122.209 115.700 -0.032 0.000 2.565 258 S HA 0.872 5.339 4.470 -0.005 0.000 0.290 258 S C -0.657 173.973 174.600 0.049 0.000 1.150 258 S CA -0.519 57.628 58.200 -0.089 0.000 1.058 258 S CB 1.481 64.662 63.200 -0.032 0.000 1.032 258 S HN 0.548 nan 8.310 nan 0.000 0.510 259 F N -1.461 118.545 119.950 0.093 0.000 2.654 259 F HA 0.787 5.312 4.527 -0.003 0.000 0.308 259 F C 0.560 176.400 175.800 0.068 0.000 1.108 259 F CA -0.465 57.582 58.000 0.078 0.000 0.957 259 F CB 0.865 39.902 39.000 0.062 0.000 1.309 259 F HN 1.138 nan 8.300 nan 0.000 0.446 260 G N 1.661 110.701 108.800 0.400 0.000 2.588 260 G HA2 -0.154 3.804 3.960 -0.005 0.000 0.273 260 G HA3 -0.154 3.804 3.960 -0.005 0.000 0.273 260 G C -1.731 173.278 174.900 0.181 0.000 1.211 260 G CA 0.136 45.401 45.100 0.276 0.000 0.958 260 G HN 1.383 nan 8.290 nan 0.000 0.543 261 L N 0.271 121.585 121.223 0.153 0.000 2.385 261 L HA 0.827 5.165 4.340 -0.005 0.000 0.273 261 L C -0.526 176.398 176.870 0.089 0.000 0.990 261 L CA -0.889 54.030 54.840 0.132 0.000 0.821 261 L CB 2.266 44.409 42.059 0.139 0.000 1.279 261 L HN 0.884 nan 8.230 nan 0.000 0.412 262 V N 4.501 124.460 119.914 0.075 0.000 2.525 262 V HA 0.962 5.080 4.120 -0.005 0.000 0.299 262 V C -0.235 175.867 176.094 0.013 0.000 1.034 262 V CA -0.057 62.260 62.300 0.027 0.000 0.863 262 V CB 1.158 32.983 31.823 0.003 0.000 0.999 262 V HN 1.042 nan 8.190 nan 0.000 0.423 263 A N 3.102 125.923 122.820 0.002 0.000 2.527 263 A HA 0.916 5.233 4.320 -0.005 0.000 0.293 263 A C 0.302 177.873 177.584 -0.020 0.000 1.117 263 A CA 0.294 52.316 52.037 -0.025 0.000 0.723 263 A CB 1.844 20.835 19.000 -0.015 0.000 1.313 263 A HN 1.417 nan 8.150 nan 0.000 0.411 264 S N -0.714 114.973 115.700 -0.022 0.000 4.046 264 S HA -0.353 4.114 4.470 -0.005 0.000 0.572 264 S C 1.620 176.221 174.600 0.002 0.000 2.022 264 S CA 2.729 60.924 58.200 -0.007 0.000 4.201 264 S CB -1.214 61.967 63.200 -0.032 0.000 0.438 264 S HN 1.972 nan 8.310 nan 0.000 0.618 265 M N 1.897 121.490 119.600 -0.011 0.000 2.195 265 M HA 0.006 4.483 4.480 -0.005 0.000 0.260 265 M C 2.054 178.337 176.300 -0.027 0.000 1.066 265 M CA 2.808 58.098 55.300 -0.016 0.000 1.089 265 M CB -1.081 31.501 32.600 -0.029 0.000 1.377 265 M HN 0.657 nan 8.290 nan 0.000 0.411 266 A N -1.923 120.882 122.820 -0.026 0.000 2.015 266 A HA -0.076 4.242 4.320 -0.005 0.000 0.219 266 A C 2.253 179.821 177.584 -0.027 0.000 1.163 266 A CA 1.890 53.907 52.037 -0.033 0.000 0.646 266 A CB -0.798 18.189 19.000 -0.022 0.000 0.806 266 A HN 0.527 nan 8.150 nan 0.000 0.448 267 S N -0.484 115.210 115.700 -0.010 0.000 2.387 267 S HA -0.087 4.380 4.470 -0.005 0.000 0.226 267 S C 1.875 176.495 174.600 0.034 0.000 1.026 267 S CA 1.278 59.480 58.200 0.002 0.000 0.972 267 S CB -0.278 62.919 63.200 -0.005 0.000 0.814 267 S HN 0.356 nan 8.310 nan 0.000 0.477 268 V N 2.184 122.132 119.914 0.057 0.000 2.358 268 V HA -0.139 3.978 4.120 -0.005 0.000 0.246 268 V C 2.033 178.140 176.094 0.023 0.000 1.047 268 V CA 1.437 63.816 62.300 0.132 0.000 1.035 268 V CB -0.634 31.280 31.823 0.152 0.000 0.658 268 V HN 0.459 nan 8.190 nan 0.000 0.452 269 I N -0.348 120.173 120.570 -0.081 0.000 2.286 269 I HA -0.234 3.933 4.170 -0.005 0.000 0.248 269 I C 2.402 178.455 176.117 -0.108 0.000 1.115 269 I CA 1.331 62.500 61.300 -0.218 0.000 1.392 269 I CB -0.331 37.508 38.000 -0.268 0.000 1.065 269 I HN 0.335 nan 8.210 nan 0.000 0.418 270 L N 1.335 122.526 121.223 -0.054 0.000 2.046 270 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 270 L C 2.509 179.345 176.870 -0.057 0.000 1.077 270 L CA 2.148 56.969 54.840 -0.031 0.000 0.747 270 L CB -0.733 41.313 42.059 -0.022 0.000 0.896 270 L HN 0.149 nan 8.230 nan 0.000 0.432 271 A N -0.868 121.916 122.820 -0.061 0.000 1.969 271 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 271 A C 2.325 179.639 177.584 -0.450 0.000 1.169 271 A CA 1.448 53.432 52.037 -0.089 0.000 0.635 271 A CB -0.996 18.078 19.000 0.124 0.000 0.810 271 A HN 0.661 nan 8.150 nan 0.000 0.445 272 S N -0.227 115.062 115.700 -0.684 0.000 2.607 272 S HA 0.278 4.745 4.470 -0.005 0.000 0.224 272 S C 1.109 175.480 174.600 -0.382 0.000 0.969 272 S CA 0.242 57.769 58.200 -1.122 0.000 0.927 272 S CB -0.884 61.839 63.200 -0.796 0.000 0.772 272 S HN 0.676 nan 8.310 nan 0.000 0.533 273 G N 1.273 109.968 108.800 -0.176 0.000 2.699 273 G HA2 0.318 4.275 3.960 -0.005 0.000 0.246 273 G HA3 0.318 4.275 3.960 -0.005 0.000 0.246 273 G C -0.285 174.545 174.900 -0.116 0.000 1.219 273 G CA -0.773 44.283 45.100 -0.073 0.000 0.866 273 G HN 0.394 nan 8.290 nan 0.000 0.572 274 K N 0.292 120.630 120.400 -0.104 0.000 2.491 274 K HA 0.387 4.704 4.320 -0.005 0.000 0.279 274 K C 0.962 177.525 176.600 -0.062 0.000 1.026 274 K CA 0.626 56.865 56.287 -0.081 0.000 1.070 274 K CB -0.423 32.026 32.500 -0.086 0.000 0.887 274 K HN 0.663 nan 8.250 nan 0.000 0.481 275 K N 2.859 123.235 120.400 -0.040 0.000 2.511 275 K HA 0.301 4.619 4.320 -0.005 0.000 0.280 275 K C 1.349 177.936 176.600 -0.021 0.000 1.008 275 K CA 0.417 56.692 56.287 -0.020 0.000 1.050 275 K CB -0.818 31.685 32.500 0.005 0.000 0.889 275 K HN 1.185 nan 8.250 nan 0.000 0.484 276 G N 1.094 109.884 108.800 -0.016 0.000 2.225 276 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.254 276 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.254 276 G C 0.803 175.689 174.900 -0.023 0.000 0.988 276 G CA 0.737 45.828 45.100 -0.015 0.000 0.625 276 G HN 0.711 nan 8.290 nan 0.000 0.527 277 K N 0.007 120.385 120.400 -0.036 0.000 2.564 277 K HA 0.249 4.566 4.320 -0.005 0.000 0.205 277 K C 0.545 177.112 176.600 -0.055 0.000 1.053 277 K CA -0.381 55.877 56.287 -0.048 0.000 1.072 277 K CB 0.695 33.157 32.500 -0.064 0.000 0.822 277 K HN 0.251 nan 8.250 nan 0.000 0.497 278 R N 1.644 122.120 120.500 -0.041 0.000 2.207 278 R HA 0.293 4.630 4.340 -0.005 0.000 0.334 278 R C -0.371 175.919 176.300 -0.017 0.000 1.013 278 R CA -0.173 55.904 56.100 -0.038 0.000 0.858 278 R CB 0.998 31.278 30.300 -0.033 0.000 1.094 278 R HN -0.062 nan 8.270 nan 0.000 0.457 279 K N 0.699 121.090 120.400 -0.016 0.000 2.395 279 K HA 0.573 4.890 4.320 -0.005 0.000 0.245 279 K C -0.773 175.848 176.600 0.035 0.000 1.017 279 K CA -0.885 55.411 56.287 0.014 0.000 0.852 279 K CB 2.357 34.869 32.500 0.019 0.000 1.311 279 K HN 0.361 nan 8.250 nan 0.000 0.452 280 S N 0.605 116.346 115.700 0.069 0.000 2.533 280 S HA 0.432 4.899 4.470 -0.005 0.000 0.271 280 S C -1.215 173.472 174.600 0.145 0.000 1.143 280 S CA -0.796 57.466 58.200 0.103 0.000 0.891 280 S CB 0.739 63.993 63.200 0.089 0.000 1.105 280 S HN 0.488 nan 8.310 nan 0.000 0.468 281 L N 4.500 125.837 121.223 0.190 0.000 2.452 281 L HA 0.303 4.640 4.340 -0.005 0.000 0.267 281 L C -1.369 175.617 176.870 0.194 0.000 1.188 281 L CA -1.833 53.121 54.840 0.191 0.000 0.821 281 L CB 0.571 42.759 42.059 0.215 0.000 1.102 281 L HN 0.565 nan 8.230 nan 0.000 0.470 282 P HA -0.184 nan 4.420 nan 0.000 0.216 282 P C 0.400 177.840 177.300 0.233 0.000 1.157 282 P CA 1.622 64.869 63.100 0.245 0.000 0.880 282 P CB 0.103 31.911 31.700 0.180 0.000 0.791 283 N N -2.399 116.410 118.700 0.182 0.000 2.322 283 N HA 0.048 4.785 4.740 -0.005 0.000 0.194 283 N C 0.050 175.660 175.510 0.165 0.000 1.126 283 N CA -0.253 52.900 53.050 0.171 0.000 0.845 283 N CB -0.360 38.174 38.487 0.078 0.000 0.976 283 N HN 0.142 nan 8.380 nan 0.000 0.475 284 C N 1.687 121.096 119.300 0.182 0.000 2.662 284 C HA 0.214 4.671 4.460 -0.005 0.000 0.420 284 C C 0.019 175.106 174.990 0.161 0.000 1.314 284 C CA -0.361 58.761 59.018 0.173 0.000 1.963 284 C CB -0.350 27.492 27.740 0.169 0.000 2.686 284 C HN 0.330 nan 8.230 nan 0.000 0.609 285 R N 5.501 126.094 120.500 0.154 0.000 2.343 285 R HA 0.604 4.941 4.340 -0.005 0.000 0.320 285 R C -0.897 175.502 176.300 0.165 0.000 0.956 285 R CA -0.294 55.914 56.100 0.180 0.000 0.836 285 R CB 1.069 31.481 30.300 0.187 0.000 1.151 285 R HN 0.715 nan 8.270 nan 0.000 0.450 286 I N 3.531 124.160 120.570 0.097 0.000 2.406 286 I HA 0.454 4.621 4.170 -0.005 0.000 0.290 286 I C 0.065 176.085 176.117 -0.163 0.000 0.999 286 I CA -0.555 60.737 61.300 -0.014 0.000 1.124 286 I CB 1.932 39.908 38.000 -0.041 0.000 1.289 286 I HN 0.318 nan 8.210 nan 0.000 0.441 287 M N 7.233 126.706 119.600 -0.211 0.000 2.464 287 M HA 0.585 5.062 4.480 -0.005 0.000 0.308 287 M C -1.791 174.367 176.300 -0.236 0.000 1.127 287 M CA -0.558 54.513 55.300 -0.382 0.000 0.913 287 M CB 2.396 34.639 32.600 -0.595 0.000 1.689 287 M HN 0.474 nan 8.290 nan 0.000 0.445 288 I N 4.618 125.039 120.570 -0.248 0.000 2.330 288 I HA 0.432 4.600 4.170 -0.005 0.000 0.286 288 I C -0.721 175.429 176.117 0.056 0.000 1.025 288 I CA -0.219 61.034 61.300 -0.079 0.000 1.197 288 I CB 0.612 38.555 38.000 -0.095 0.000 1.358 288 I HN 0.782 nan 8.210 nan 0.000 0.467 306 T N 0.123 114.677 114.554 0.001 0.000 2.925 306 T HA 0.138 4.485 4.350 -0.005 0.000 0.245 306 T C 1.545 176.255 174.700 0.015 0.000 1.025 306 T CA 2.035 64.140 62.100 0.008 0.000 1.149 306 T CB -0.143 68.730 68.868 0.008 0.000 0.866 306 T HN 0.613 nan 8.240 nan 0.000 0.437 307 K N 0.972 121.380 120.400 0.013 0.000 2.209 307 K HA -0.003 4.314 4.320 -0.005 0.000 0.204 307 K C 1.914 178.540 176.600 0.044 0.000 1.048 307 K CA 1.994 58.297 56.287 0.025 0.000 0.940 307 K CB -0.826 31.680 32.500 0.011 0.000 0.729 307 K HN 0.577 nan 8.250 nan 0.000 0.451 308 E N 0.511 120.723 120.200 0.020 0.000 2.072 308 E HA -0.004 4.343 4.350 -0.005 0.000 0.190 308 E C 1.787 178.429 176.600 0.071 0.000 0.982 308 E CA 1.059 57.476 56.400 0.029 0.000 0.803 308 E CB -0.215 29.477 29.700 -0.014 0.000 0.755 308 E HN 0.594 nan 8.360 nan 0.000 0.453 309 I N 0.232 120.824 120.570 0.036 0.000 2.335 309 I HA -0.261 3.906 4.170 -0.005 0.000 0.251 309 I C 2.215 178.341 176.117 0.015 0.000 1.129 309 I CA 0.856 62.168 61.300 0.020 0.000 1.402 309 I CB -0.189 37.814 38.000 0.006 0.000 1.069 309 I HN 0.170 nan 8.210 nan 0.000 0.424 310 L N -0.810 120.433 121.223 0.034 0.000 2.131 310 L HA -0.206 4.131 4.340 -0.005 0.000 0.206 310 L C 2.645 179.522 176.870 0.012 0.000 1.087 310 L CA 1.043 55.896 54.840 0.021 0.000 0.767 310 L CB -0.571 41.512 42.059 0.041 0.000 0.917 310 L HN 0.236 nan 8.230 nan 0.000 0.441 311 Y N 0.796 121.062 120.300 -0.058 0.000 2.165 311 Y HA -0.263 4.284 4.550 -0.005 0.000 0.286 311 Y C 2.243 178.081 175.900 -0.104 0.000 1.155 311 Y CA 1.591 59.647 58.100 -0.073 0.000 1.164 311 Y CB -0.158 38.266 38.460 -0.060 0.000 0.978 311 Y HN 0.021 nan 8.280 nan 0.000 0.513 312 L N -0.018 121.225 121.223 0.035 0.000 2.093 312 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 312 L C 2.432 179.160 176.870 -0.236 0.000 1.085 312 L CA 1.484 56.283 54.840 -0.067 0.000 0.755 312 L CB -0.502 41.575 42.059 0.031 0.000 0.904 312 L HN 0.150 nan 8.230 nan 0.000 0.435 313 K N 0.547 120.783 120.400 -0.273 0.000 2.057 313 K HA -0.174 4.143 4.320 -0.005 0.000 0.206 313 K C 2.610 178.709 176.600 -0.836 0.000 1.050 313 K CA 1.713 57.678 56.287 -0.537 0.000 0.935 313 K CB -0.222 32.039 32.500 -0.399 0.000 0.715 313 K HN 0.257 nan 8.250 nan 0.000 0.439 314 K N 1.412 121.541 120.400 -0.451 0.000 2.002 314 K HA -0.134 4.184 4.320 -0.005 0.000 0.209 314 K C 1.988 178.445 176.600 -0.239 0.000 1.048 314 K CA 1.665 57.816 56.287 -0.228 0.000 0.930 314 K CB -1.164 31.239 32.500 -0.161 0.000 0.714 314 K HN 0.102 nan 8.250 nan 0.000 0.438 315 L N 0.409 121.349 121.223 -0.471 0.000 2.042 315 L HA -0.005 4.332 4.340 -0.005 0.000 0.210 315 L C 2.453 179.106 176.870 -0.362 0.000 1.076 315 L CA 1.834 56.353 54.840 -0.535 0.000 0.749 315 L CB -0.361 41.337 42.059 -0.600 0.000 0.893 315 L HN 0.489 nan 8.230 nan 0.000 0.432 316 L N -2.015 119.053 121.223 -0.257 0.000 2.083 316 L HA -0.249 4.088 4.340 -0.005 0.000 0.209 316 L C 2.318 179.189 176.870 0.001 0.000 1.083 316 L CA 1.207 55.994 54.840 -0.088 0.000 0.752 316 L CB -0.344 41.614 42.059 -0.169 0.000 0.899 316 L HN 0.272 nan 8.230 nan 0.000 0.433 317 Y N -0.575 119.728 120.300 0.005 0.000 2.242 317 Y HA -0.236 4.311 4.550 -0.005 0.000 0.291 317 Y C 2.608 178.461 175.900 -0.078 0.000 1.137 317 Y CA 1.344 59.438 58.100 -0.010 0.000 1.181 317 Y CB -1.141 37.309 38.460 -0.017 0.000 0.989 317 Y HN 0.316 nan 8.280 nan 0.000 0.527 318 H N -2.006 117.013 119.070 -0.084 0.000 2.353 318 H HA -0.150 4.403 4.556 -0.005 0.000 0.300 318 H C 2.046 177.216 175.328 -0.264 0.000 1.090 318 H CA 2.024 57.946 56.048 -0.210 0.000 1.327 318 H CB -0.804 28.746 29.762 -0.354 0.000 1.383 318 H HN 0.389 nan 8.280 nan 0.000 0.508 319 Y N -0.653 119.557 120.300 -0.150 0.000 2.145 319 Y HA -0.215 4.332 4.550 -0.005 0.000 0.286 319 Y C 2.444 177.875 175.900 -0.782 0.000 1.145 319 Y CA 0.369 58.144 58.100 -0.542 0.000 1.148 319 Y CB -0.174 38.055 38.460 -0.386 0.000 0.981 319 Y HN 0.150 nan 8.280 nan 0.000 0.507 320 L N -0.523 120.657 121.223 -0.072 0.000 2.083 320 L HA -0.215 4.122 4.340 -0.005 0.000 0.209 320 L C 2.570 179.468 176.870 0.047 0.000 1.083 320 L CA 1.767 56.671 54.840 0.107 0.000 0.752 320 L CB -0.924 41.266 42.059 0.219 0.000 0.899 320 L HN 0.120 nan 8.230 nan 0.000 0.433 321 S N -1.146 114.530 115.700 -0.039 0.000 2.356 321 S HA -0.191 4.276 4.470 -0.005 0.000 0.223 321 S C 2.252 176.815 174.600 -0.062 0.000 1.032 321 S CA 1.708 59.869 58.200 -0.065 0.000 1.005 321 S CB -0.515 62.601 63.200 -0.141 0.000 0.867 321 S HN 0.784 nan 8.310 nan 0.000 0.449 322 S N 0.343 115.967 115.700 -0.126 0.000 2.402 322 S HA -0.001 4.467 4.470 -0.005 0.000 0.229 322 S C 1.698 176.351 174.600 0.088 0.000 1.021 322 S CA 0.986 59.150 58.200 -0.061 0.000 0.974 322 S CB -1.055 62.087 63.200 -0.096 0.000 0.800 322 S HN 0.675 nan 8.310 nan 0.000 0.484 323 F N 2.518 122.519 119.950 0.085 0.000 2.259 323 F HA -0.024 4.500 4.527 -0.004 0.000 0.298 323 F C 3.001 178.830 175.800 0.049 0.000 1.088 323 F CA 0.908 58.950 58.000 0.070 0.000 1.358 323 F CB -0.303 38.748 39.000 0.085 0.000 1.040 323 F HN 0.446 nan 8.300 nan 0.000 0.505 324 T N -4.670 110.013 114.554 0.214 0.000 2.990 324 T HA 0.124 4.471 4.350 -0.005 0.000 0.250 324 T C 0.732 175.429 174.700 -0.004 0.000 1.041 324 T CA 0.206 62.366 62.100 0.100 0.000 1.010 324 T CB 0.037 68.957 68.868 0.087 0.000 1.003 324 T HN 0.176 nan 8.240 nan 0.000 0.499 325 N N 0.683 119.378 118.700 -0.007 0.000 2.948 325 N HA -0.116 4.622 4.740 -0.005 0.000 0.239 325 N C -0.741 174.711 175.510 -0.097 0.000 0.954 325 N CA 0.744 53.769 53.050 -0.043 0.000 0.941 325 N CB -1.025 37.441 38.487 -0.034 0.000 1.101 325 N HN 0.527 nan 8.380 nan 0.000 0.579 326 Q N 0.886 120.603 119.800 -0.139 0.000 2.259 326 Q HA 0.286 4.624 4.340 -0.005 0.000 0.246 326 Q C 1.016 176.936 176.000 -0.133 0.000 0.920 326 Q CA 0.018 55.706 55.803 -0.191 0.000 0.895 326 Q CB 0.945 29.496 28.738 -0.312 0.000 1.220 326 Q HN 0.390 nan 8.270 nan 0.000 0.439 327 T N -2.675 111.803 114.554 -0.126 0.000 2.860 327 T HA 0.135 4.483 4.350 -0.005 0.000 0.299 327 T C 1.445 176.060 174.700 -0.143 0.000 1.045 327 T CA -0.654 61.372 62.100 -0.122 0.000 1.071 327 T CB 0.485 69.291 68.868 -0.103 0.000 0.985 327 T HN 0.282 nan 8.240 nan 0.000 0.537 328 V N 1.851 121.651 119.914 -0.191 0.000 2.568 328 V HA -0.126 3.992 4.120 -0.005 0.000 0.253 328 V C 2.642 178.625 176.094 -0.184 0.000 1.072 328 V CA 2.000 64.158 62.300 -0.236 0.000 1.084 328 V CB -1.186 30.402 31.823 -0.392 0.000 0.676 328 V HN 0.843 nan 8.190 nan 0.000 0.469 329 E N 0.274 120.389 120.200 -0.141 0.000 2.047 329 E HA -0.141 4.206 4.350 -0.005 0.000 0.191 329 E C 2.371 178.903 176.600 -0.115 0.000 0.987 329 E CA 1.797 58.127 56.400 -0.116 0.000 0.799 329 E CB -0.810 28.840 29.700 -0.083 0.000 0.752 329 E HN 0.566 nan 8.360 nan 0.000 0.449 330 T N 1.345 115.843 114.554 -0.094 0.000 2.746 330 T HA -0.101 4.246 4.350 -0.005 0.000 0.267 330 T C 1.712 176.399 174.700 -0.022 0.000 1.039 330 T CA 0.878 62.948 62.100 -0.050 0.000 1.142 330 T CB -0.115 68.720 68.868 -0.056 0.000 0.866 330 T HN 0.029 nan 8.240 nan 0.000 0.444 331 I N 1.390 121.918 120.570 -0.070 0.000 2.142 331 I HA -0.119 4.049 4.170 -0.005 0.000 0.240 331 I C 2.626 178.543 176.117 -0.334 0.000 1.078 331 I CA 1.455 62.703 61.300 -0.088 0.000 1.343 331 I CB -1.335 36.609 38.000 -0.092 0.000 1.046 331 I HN 0.301 nan 8.210 nan 0.000 0.405 332 E N 1.536 121.426 120.200 -0.517 0.000 2.049 332 E HA -0.275 4.072 4.350 -0.005 0.000 0.198 332 E C 2.454 178.883 176.600 -0.284 0.000 1.007 332 E CA 2.585 58.609 56.400 -0.626 0.000 0.809 332 E CB -0.100 29.375 29.700 -0.376 0.000 0.749 332 E HN 0.143 nan 8.360 nan 0.000 0.450 333 K N 0.188 120.493 120.400 -0.160 0.000 2.002 333 K HA -0.147 4.170 4.320 -0.005 0.000 0.209 333 K C 1.737 178.309 176.600 -0.045 0.000 1.048 333 K CA 1.953 58.191 56.287 -0.082 0.000 0.930 333 K CB -0.984 31.482 32.500 -0.057 0.000 0.714 333 K HN 0.425 nan 8.250 nan 0.000 0.438 334 D N 0.074 120.478 120.400 0.006 0.000 2.264 334 D HA -0.066 4.571 4.640 -0.005 0.000 0.208 334 D C 1.970 178.306 176.300 0.061 0.000 0.966 334 D CA 1.702 55.766 54.000 0.108 0.000 0.864 334 D CB -0.082 40.874 40.800 0.261 0.000 0.933 334 D HN 0.624 nan 8.370 nan 0.000 0.499 335 S N 0.013 115.701 115.700 -0.019 0.000 2.446 335 S HA -0.061 4.407 4.470 -0.005 0.000 0.225 335 S C 1.422 175.998 174.600 -0.040 0.000 1.016 335 S CA 0.370 58.584 58.200 0.023 0.000 0.943 335 S CB 0.192 63.458 63.200 0.108 0.000 0.786 335 S HN -0.012 nan 8.310 nan 0.000 0.508 336 D N 2.604 122.972 120.400 -0.053 0.000 2.269 336 D HA -0.032 4.605 4.640 -0.005 0.000 0.208 336 D C 1.639 177.834 176.300 -0.174 0.000 0.963 336 D CA 0.710 54.671 54.000 -0.064 0.000 0.864 336 D CB -0.129 40.664 40.800 -0.012 0.000 0.936 336 D HN 0.711 nan 8.370 nan 0.000 0.505 337 R N 0.782 121.187 120.500 -0.157 0.000 2.702 337 R HA 0.141 4.478 4.340 -0.005 0.000 0.314 337 R C -0.725 175.498 176.300 -0.128 0.000 1.152 337 R CA -0.410 55.618 56.100 -0.120 0.000 1.097 337 R CB -0.518 29.743 30.300 -0.064 0.000 1.343 337 R HN -0.313 nan 8.270 nan 0.000 0.575 338 D N 2.062 122.242 120.400 -0.366 0.000 3.306 338 D HA -0.260 4.377 4.640 -0.005 0.000 0.194 338 D C -1.121 175.142 176.300 -0.061 0.000 1.231 338 D CA 1.456 55.272 54.000 -0.306 0.000 0.840 338 D CB -0.686 40.014 40.800 -0.166 0.000 0.851 338 D HN 0.647 nan 8.370 nan 0.000 0.406 339 Y N 0.370 120.526 120.300 -0.241 0.000 2.406 339 Y HA 0.564 5.111 4.550 -0.005 0.000 0.340 339 Y C -1.349 174.449 175.900 -0.170 0.000 0.975 339 Y CA -1.507 56.525 58.100 -0.114 0.000 1.056 339 Y CB 0.969 39.387 38.460 -0.070 0.000 1.210 339 Y HN 0.039 nan 8.280 nan 0.000 0.448 340 Y N 5.033 125.285 120.300 -0.081 0.000 2.310 340 Y HA 0.534 5.082 4.550 -0.004 0.000 0.326 340 Y C 0.223 176.029 175.900 -0.158 0.000 1.151 340 Y CA -0.651 57.349 58.100 -0.166 0.000 1.195 340 Y CB 1.252 39.702 38.460 -0.018 0.000 1.210 340 Y HN 0.607 nan 8.280 nan 0.000 0.483 341 M N 2.885 122.430 119.600 -0.093 0.000 2.537 341 M HA 0.324 4.802 4.480 -0.005 0.000 0.324 341 M C -0.487 175.871 176.300 0.096 0.000 1.187 341 M CA -0.951 54.337 55.300 -0.020 0.000 0.993 341 M CB 1.611 34.111 32.600 -0.168 0.000 1.666 341 M HN 0.772 nan 8.290 nan 0.000 0.461 342 N N 0.891 119.679 118.700 0.148 0.000 2.458 342 N HA 0.532 5.269 4.740 -0.005 0.000 0.271 342 N C 0.540 176.145 175.510 0.158 0.000 1.210 342 N CA -0.345 52.835 53.050 0.216 0.000 0.978 342 N CB 0.454 39.149 38.487 0.347 0.000 1.206 342 N HN 0.689 nan 8.380 nan 0.000 0.536 343 A N 0.066 123.029 122.820 0.238 0.000 1.884 343 A HA -0.219 4.099 4.320 -0.005 0.000 0.219 343 A C 1.910 179.452 177.584 -0.071 0.000 1.197 343 A CA 1.864 53.977 52.037 0.127 0.000 0.637 343 A CB -1.202 17.945 19.000 0.246 0.000 0.827 343 A HN 0.691 nan 8.150 nan 0.000 0.450 344 L N 0.155 121.135 121.223 -0.406 0.000 2.042 344 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 344 L C 2.215 178.959 176.870 -0.210 0.000 1.076 344 L CA 2.522 57.056 54.840 -0.511 0.000 0.749 344 L CB -0.779 40.645 42.059 -1.059 0.000 0.893 344 L HN 0.570 nan 8.230 nan 0.000 0.432 345 E N -0.634 119.498 120.200 -0.115 0.000 2.153 345 E HA -0.177 4.170 4.350 -0.005 0.000 0.194 345 E C 2.144 178.779 176.600 0.058 0.000 0.988 345 E CA 0.978 57.386 56.400 0.013 0.000 0.811 345 E CB -0.285 29.460 29.700 0.076 0.000 0.746 345 E HN 0.650 nan 8.360 nan 0.000 0.466 346 A N 1.841 124.674 122.820 0.022 0.000 1.930 346 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 346 A C 2.081 179.717 177.584 0.086 0.000 1.175 346 A CA 1.469 53.533 52.037 0.045 0.000 0.627 346 A CB -0.308 18.702 19.000 0.017 0.000 0.815 346 A HN 0.077 nan 8.150 nan 0.000 0.443 347 K N -0.218 120.201 120.400 0.031 0.000 2.025 347 K HA -0.193 4.124 4.320 -0.005 0.000 0.207 347 K C 2.128 178.754 176.600 0.043 0.000 1.049 347 K CA 1.645 57.946 56.287 0.023 0.000 0.933 347 K CB -0.263 32.222 32.500 -0.025 0.000 0.714 347 K HN 0.607 nan 8.250 nan 0.000 0.438 348 Q N -0.865 118.957 119.800 0.037 0.000 2.226 348 Q HA -0.206 4.131 4.340 -0.005 0.000 0.204 348 Q C 1.791 177.841 176.000 0.084 0.000 0.975 348 Q CA 1.514 57.343 55.803 0.043 0.000 0.866 348 Q CB -0.169 28.588 28.738 0.033 0.000 0.915 348 Q HN 0.408 nan 8.270 nan 0.000 0.440 349 Y N -0.014 120.291 120.300 0.010 0.000 2.395 349 Y HA -0.001 4.546 4.550 -0.005 0.000 0.293 349 Y C 1.432 177.349 175.900 0.028 0.000 1.123 349 Y CA 1.480 59.596 58.100 0.026 0.000 1.227 349 Y CB 0.351 38.832 38.460 0.035 0.000 1.012 349 Y HN 0.208 nan 8.280 nan 0.000 0.552 350 G N -0.537 108.343 108.800 0.134 0.000 2.138 350 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.193 350 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.193 350 G C 0.830 175.814 174.900 0.139 0.000 0.998 350 G CA 0.290 45.441 45.100 0.084 0.000 0.668 350 G HN 0.414 nan 8.290 nan 0.000 0.516 351 I N 0.486 121.163 120.570 0.179 0.000 2.703 351 I HA 0.262 4.429 4.170 -0.005 0.000 0.259 351 I C 1.547 177.706 176.117 0.071 0.000 1.151 351 I CA 1.168 62.554 61.300 0.144 0.000 1.470 351 I CB -0.045 38.034 38.000 0.131 0.000 1.112 351 I HN 0.491 nan 8.210 nan 0.000 0.437 352 I N -3.767 116.838 120.570 0.057 0.000 3.145 352 I HA 0.409 4.577 4.170 -0.005 0.000 0.313 352 I C -0.334 175.796 176.117 0.023 0.000 1.122 352 I CA -0.755 60.562 61.300 0.028 0.000 0.987 352 I CB 1.954 39.968 38.000 0.025 0.000 1.236 352 I HN -0.215 nan 8.210 nan 0.000 0.453 353 D N 0.831 121.237 120.400 0.010 0.000 2.380 353 D HA 0.074 4.712 4.640 -0.005 0.000 0.212 353 D C -0.008 176.295 176.300 0.005 0.000 1.021 353 D CA 0.810 54.814 54.000 0.007 0.000 0.884 353 D CB 0.727 41.527 40.800 -0.000 0.000 1.001 353 D HN 0.783 nan 8.370 nan 0.000 0.506 354 E N -0.481 119.724 120.200 0.009 0.000 2.407 354 E HA 0.403 4.750 4.350 -0.005 0.000 0.279 354 E C -1.453 175.163 176.600 0.026 0.000 1.012 354 E CA -0.838 55.569 56.400 0.012 0.000 0.800 354 E CB 1.877 31.585 29.700 0.014 0.000 1.276 354 E HN -0.308 nan 8.360 nan 0.000 0.452 355 V N 2.792 122.724 119.914 0.031 0.000 2.350 355 V HA 0.262 4.379 4.120 -0.005 0.000 0.276 355 V C 0.360 176.505 176.094 0.085 0.000 1.028 355 V CA -0.627 61.713 62.300 0.066 0.000 0.860 355 V CB 0.644 32.507 31.823 0.066 0.000 0.990 355 V HN 0.602 nan 8.190 nan 0.000 0.453 356 I N 4.118 124.746 120.570 0.096 0.000 2.742 356 I HA 0.163 4.330 4.170 -0.005 0.000 0.287 356 I C 1.109 177.288 176.117 0.103 0.000 1.186 356 I CA 0.612 61.968 61.300 0.094 0.000 1.417 356 I CB 0.262 38.326 38.000 0.106 0.000 1.377 356 I HN 0.852 nan 8.210 nan 0.000 0.556 357 E N 4.960 125.212 120.200 0.087 0.000 2.343 357 E HA 0.494 4.842 4.350 -0.005 0.000 0.269 357 E C -0.108 176.536 176.600 0.074 0.000 1.047 357 E CA -0.429 56.024 56.400 0.088 0.000 0.874 357 E CB 1.604 31.348 29.700 0.073 0.000 1.033 357 E HN 0.639 nan 8.360 nan 0.000 0.409 358 T N -0.306 114.289 114.554 0.067 0.000 2.838 358 T HA 0.386 4.733 4.350 -0.005 0.000 0.292 358 T C 0.414 175.134 174.700 0.033 0.000 1.113 358 T CA -0.377 61.751 62.100 0.047 0.000 1.008 358 T CB 1.113 70.005 68.868 0.041 0.000 1.259 358 T HN 0.428 nan 8.240 nan 0.000 0.520 359 K N 0.202 120.614 120.400 0.020 0.000 2.515 359 K HA 0.125 4.443 4.320 -0.005 0.000 0.196 359 K C 0.098 176.698 176.600 -0.001 0.000 1.038 359 K CA 0.396 56.689 56.287 0.010 0.000 0.967 359 K CB -0.090 32.413 32.500 0.005 0.000 0.780 359 K HN 0.199 nan 8.250 nan 0.000 0.483 360 L N 2.097 123.318 121.223 -0.004 0.000 2.342 360 L HA 0.327 4.664 4.340 -0.005 0.000 0.276 360 L C -2.620 174.237 176.870 -0.023 0.000 0.997 360 L CA -2.405 52.419 54.840 -0.027 0.000 0.838 360 L CB 1.125 43.154 42.059 -0.049 0.000 1.224 360 L HN -0.156 nan 8.230 nan 0.000 0.416 361 P HA 0.132 nan 4.420 nan 0.000 0.278 361 P C -1.061 176.193 177.300 -0.077 0.000 1.238 361 P CA -0.216 62.882 63.100 -0.005 0.000 0.794 361 P CB 0.706 32.413 31.700 0.011 0.000 0.955 362 H N 3.652 122.598 119.070 -0.206 0.000 2.620 362 H HA 0.154 4.708 4.556 -0.004 0.000 0.313 362 H C -1.546 173.550 175.328 -0.388 0.000 1.075 362 H CA -1.640 54.137 56.048 -0.452 0.000 1.397 362 H CB 0.922 30.099 29.762 -0.975 0.000 1.446 362 H HN 0.190 nan 8.280 nan 0.000 0.493 363 P HA -0.160 nan 4.420 nan 0.000 0.218 363 P C 0.055 177.372 177.300 0.029 0.000 1.146 363 P CA 1.277 64.190 63.100 -0.311 0.000 0.813 363 P CB 0.070 31.412 31.700 -0.598 0.000 0.778 364 Y N -3.113 117.347 120.300 0.267 0.000 2.485 364 Y HA 0.325 4.872 4.550 -0.004 0.000 0.260 364 Y C 1.002 177.161 175.900 0.432 0.000 1.173 364 Y CA -1.226 57.037 58.100 0.271 0.000 1.252 364 Y CB -0.840 37.787 38.460 0.278 0.000 1.123 364 Y HN -0.061 nan 8.280 nan 0.000 0.524 365 F N 0.000 120.091 119.950 0.234 0.000 2.286 365 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 365 F CA 0.000 58.062 58.000 0.104 0.000 1.383 365 F CB 0.000 39.026 39.000 0.044 0.000 1.145 365 F HN 0.000 nan 8.300 nan 0.000 0.574