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_A DATA FIRST_RESID 177 DATA SEQUENCE HMDIKDMKKD VKLFFFKKRI IYLTDEINKK TADELISQLL YLDNINHNDI DATA SEQUENCE KIYINSPGGS INEGLAILDI FNYIKSDIQT ISFGLVASMA SVILASGKKG DATA SEQUENCE KRKSLPNCRI MIHQPLGNAF XXXXXXXXQT 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 0.000 175.322 175.328 -0.011 0.000 0.993 177 H CA 0.000 56.051 56.048 0.005 0.000 1.023 177 H CB 0.000 29.777 29.762 0.025 0.000 1.292 178 M N 3.290 122.874 119.600 -0.028 0.000 2.325 178 M HA 0.203 4.699 4.480 0.026 0.000 0.305 178 M C -0.536 175.744 176.300 -0.033 0.000 1.047 178 M CA -0.490 54.775 55.300 -0.059 0.000 0.981 178 M CB 1.365 33.918 32.600 -0.078 0.000 1.307 178 M HN 0.685 nan 8.290 nan 0.000 0.418 179 D N 3.745 124.141 120.400 -0.006 0.000 2.631 179 D HA 0.324 4.979 4.640 0.026 0.000 0.227 179 D C -0.975 175.331 176.300 0.011 0.000 1.146 179 D CA 0.215 54.221 54.000 0.010 0.000 1.009 179 D CB 0.243 41.062 40.800 0.032 0.000 1.057 179 D HN 0.521 nan 8.370 nan 0.000 0.509 180 I N 1.349 121.911 120.570 -0.013 0.000 2.545 180 I HA 0.069 4.254 4.170 0.026 0.000 0.292 180 I C 0.997 177.107 176.117 -0.011 0.000 1.040 180 I CA -0.583 60.710 61.300 -0.013 0.000 1.068 180 I CB 2.224 40.196 38.000 -0.048 0.000 1.251 180 I HN -0.180 nan 8.210 nan 0.000 0.424 181 K N 2.185 122.584 120.400 -0.002 0.000 2.355 181 K HA 0.178 4.514 4.320 0.026 0.000 0.198 181 K C -0.440 176.157 176.600 -0.005 0.000 1.039 181 K CA -0.097 56.188 56.287 -0.003 0.000 1.075 181 K CB 0.101 32.602 32.500 0.002 0.000 0.870 181 K HN 0.763 nan 8.250 nan 0.000 0.540 182 D N -1.581 118.816 120.400 -0.006 0.000 2.581 182 D HA 0.359 5.015 4.640 0.026 0.000 0.232 182 D C 0.142 176.435 176.300 -0.012 0.000 1.143 182 D CA -0.629 53.367 54.000 -0.007 0.000 0.881 182 D CB 1.740 42.539 40.800 -0.002 0.000 1.500 182 D HN -0.115 nan 8.370 nan 0.000 0.458 183 M N 1.441 121.032 119.600 -0.015 0.000 2.371 183 M HA 0.269 4.765 4.480 0.026 0.000 0.246 183 M C 0.539 176.830 176.300 -0.016 0.000 1.103 183 M CA 0.359 55.648 55.300 -0.020 0.000 1.010 183 M CB 0.135 32.722 32.600 -0.022 0.000 1.457 183 M HN 0.328 nan 8.290 nan 0.000 0.486 184 K N -1.353 119.041 120.400 -0.010 0.000 2.572 184 K HA 0.119 4.455 4.320 0.026 0.000 0.234 184 K C 1.883 178.484 176.600 0.001 0.000 1.374 184 K CA -0.030 56.249 56.287 -0.012 0.000 0.771 184 K CB 0.139 32.628 32.500 -0.018 0.000 1.738 184 K HN -0.213 nan 8.250 nan 0.000 0.388 185 K N 1.584 121.984 120.400 0.000 0.000 2.044 185 K HA -0.167 4.169 4.320 0.026 0.000 0.210 185 K C 1.674 178.295 176.600 0.035 0.000 1.049 185 K CA 2.220 58.511 56.287 0.007 0.000 0.927 185 K CB -0.661 31.836 32.500 -0.005 0.000 0.713 185 K HN 0.258 nan 8.250 nan 0.000 0.443 186 D N -0.197 120.224 120.400 0.036 0.000 2.178 186 D HA -0.043 4.612 4.640 0.026 0.000 0.202 186 D C 1.796 178.157 176.300 0.102 0.000 0.974 186 D CA 0.775 54.812 54.000 0.061 0.000 0.841 186 D CB -0.257 40.564 40.800 0.035 0.000 0.953 186 D HN 0.085 nan 8.370 nan 0.000 0.478 187 V N 0.936 120.899 119.914 0.082 0.000 2.358 187 V HA -0.177 3.958 4.120 0.026 0.000 0.246 187 V C 2.308 178.596 176.094 0.323 0.000 1.047 187 V CA 1.284 63.659 62.300 0.126 0.000 1.035 187 V CB -0.220 31.658 31.823 0.092 0.000 0.658 187 V HN 0.116 nan 8.190 nan 0.000 0.452 188 K N -0.221 120.323 120.400 0.240 0.000 2.148 188 K HA -0.083 4.253 4.320 0.026 0.000 0.204 188 K C 2.022 178.842 176.600 0.366 0.000 1.050 188 K CA 1.075 57.542 56.287 0.301 0.000 0.942 188 K CB -0.676 31.892 32.500 0.113 0.000 0.724 188 K HN 0.348 nan 8.250 nan 0.000 0.446 189 L N 0.540 121.912 121.223 0.248 0.000 2.056 189 L HA -0.075 4.280 4.340 0.026 0.000 0.207 189 L C 2.173 179.216 176.870 0.289 0.000 1.078 189 L CA 1.303 56.287 54.840 0.241 0.000 0.749 189 L CB -0.679 41.462 42.059 0.137 0.000 0.901 189 L HN 0.095 nan 8.230 nan 0.000 0.433 190 F N -0.454 119.543 119.950 0.078 0.000 2.126 190 F HA -0.278 4.261 4.527 0.021 0.000 0.299 190 F C 1.894 177.666 175.800 -0.047 0.000 1.096 190 F CA 1.772 59.741 58.000 -0.052 0.000 1.255 190 F CB -0.504 38.366 39.000 -0.217 0.000 0.997 190 F HN 0.101 nan 8.300 nan 0.000 0.479 191 F N -1.137 119.023 119.950 0.351 0.000 2.259 191 F HA -0.091 4.447 4.527 0.019 0.000 0.298 191 F C 2.257 178.167 175.800 0.183 0.000 1.088 191 F CA 1.157 59.319 58.000 0.269 0.000 1.358 191 F CB -0.782 38.532 39.000 0.525 0.000 1.040 191 F HN 0.050 nan 8.300 nan 0.000 0.505 192 F N 1.431 121.543 119.950 0.270 0.000 2.171 192 F HA -0.202 4.340 4.527 0.025 0.000 0.300 192 F C 2.076 177.927 175.800 0.084 0.000 1.090 192 F CA 1.612 59.712 58.000 0.167 0.000 1.293 192 F CB -0.272 38.802 39.000 0.124 0.000 1.013 192 F HN -0.218 nan 8.300 nan 0.000 0.486 193 K N -0.049 120.361 120.400 0.015 0.000 2.439 193 K HA -0.079 4.256 4.320 0.026 0.000 0.197 193 K C 1.142 177.629 176.600 -0.188 0.000 1.041 193 K CA 0.765 56.986 56.287 -0.110 0.000 0.970 193 K CB -0.047 32.417 32.500 -0.060 0.000 0.773 193 K HN 0.267 nan 8.250 nan 0.000 0.479 194 K N 0.552 120.841 120.400 -0.185 0.000 2.437 194 K HA 0.169 4.504 4.320 0.026 0.000 0.205 194 K C -0.532 176.015 176.600 -0.089 0.000 1.026 194 K CA -0.087 56.105 56.287 -0.158 0.000 1.153 194 K CB 0.530 32.916 32.500 -0.189 0.000 0.863 194 K HN 0.051 nan 8.250 nan 0.000 0.502 195 R N 0.608 121.021 120.500 -0.145 0.000 3.531 195 R HA -0.157 4.198 4.340 0.026 0.000 0.280 195 R C -0.706 175.558 176.300 -0.059 0.000 1.130 195 R CA 0.602 56.609 56.100 -0.155 0.000 0.757 195 R CB -2.154 28.062 30.300 -0.140 0.000 1.218 195 R HN 0.222 nan 8.270 nan 0.000 0.454 196 I N 1.263 121.867 120.570 0.057 0.000 2.418 196 I HA 0.466 4.651 4.170 0.026 0.000 0.287 196 I C 0.364 176.610 176.117 0.215 0.000 1.008 196 I CA -0.820 60.541 61.300 0.102 0.000 1.104 196 I CB 1.614 39.755 38.000 0.234 0.000 1.264 196 I HN 0.013 nan 8.210 nan 0.000 0.438 197 I N 5.256 125.894 120.570 0.114 0.000 2.740 197 I HA 0.376 4.561 4.170 0.026 0.000 0.303 197 I C -1.299 174.896 176.117 0.129 0.000 1.044 197 I CA -0.893 60.558 61.300 0.250 0.000 1.064 197 I CB 2.175 40.318 38.000 0.240 0.000 1.249 197 I HN 0.342 nan 8.210 nan 0.000 0.433 198 Y N 4.623 125.034 120.300 0.185 0.000 2.402 198 Y HA 0.344 4.908 4.550 0.023 0.000 0.332 198 Y C -0.219 175.740 175.900 0.099 0.000 0.960 198 Y CA -0.722 57.475 58.100 0.161 0.000 1.228 198 Y CB 1.401 39.943 38.460 0.135 0.000 1.120 198 Y HN 0.274 nan 8.280 nan 0.000 0.491 199 L N 5.175 126.497 121.223 0.164 0.000 2.449 199 L HA 0.344 4.699 4.340 0.026 0.000 0.255 199 L C 0.539 177.432 176.870 0.039 0.000 1.167 199 L CA 0.035 54.929 54.840 0.091 0.000 1.090 199 L CB -0.599 41.491 42.059 0.052 0.000 1.385 199 L HN 0.638 nan 8.230 nan 0.000 0.411 200 T N -1.458 113.146 114.554 0.082 0.000 3.313 200 T HA 0.469 4.835 4.350 0.026 0.000 0.263 200 T C -0.123 174.598 174.700 0.035 0.000 0.983 200 T CA -0.574 61.552 62.100 0.043 0.000 0.963 200 T CB -0.121 68.825 68.868 0.129 0.000 1.141 200 T HN 0.453 nan 8.240 nan 0.000 0.526 201 D N 0.391 120.803 120.400 0.021 0.000 2.596 201 D HA 0.262 4.918 4.640 0.026 0.000 0.262 201 D C -1.006 175.297 176.300 0.004 0.000 1.210 201 D CA -0.645 53.365 54.000 0.016 0.000 0.873 201 D CB 1.960 42.774 40.800 0.023 0.000 1.408 201 D HN 0.286 nan 8.370 nan 0.000 0.441 202 E N 1.192 121.394 120.200 0.003 0.000 2.452 202 E HA 0.051 4.417 4.350 0.026 0.000 0.261 202 E C -0.255 176.343 176.600 -0.003 0.000 0.987 202 E CA -0.042 56.356 56.400 -0.003 0.000 0.926 202 E CB 0.453 30.154 29.700 0.001 0.000 0.934 202 E HN 0.368 nan 8.360 nan 0.000 0.452 203 I N 6.274 126.837 120.570 -0.011 0.000 2.347 203 I HA 0.078 4.263 4.170 0.026 0.000 0.294 203 I C 0.536 176.650 176.117 -0.004 0.000 1.090 203 I CA 0.110 61.404 61.300 -0.010 0.000 1.314 203 I CB -0.447 37.539 38.000 -0.023 0.000 1.423 203 I HN 0.561 nan 8.210 nan 0.000 0.503 204 N N 4.202 122.904 118.700 0.002 0.000 3.229 204 N HA 0.339 5.095 4.740 0.026 0.000 0.315 204 N C 0.473 175.988 175.510 0.007 0.000 1.520 204 N CA -0.893 52.160 53.050 0.004 0.000 0.769 204 N CB 1.161 39.651 38.487 0.005 0.000 1.766 204 N HN 0.056 nan 8.380 nan 0.000 0.618 205 K N 0.847 121.251 120.400 0.007 0.000 2.001 205 K HA -0.170 4.165 4.320 0.026 0.000 0.214 205 K C 1.979 178.586 176.600 0.011 0.000 1.050 205 K CA 1.883 58.175 56.287 0.009 0.000 0.934 205 K CB -0.370 32.134 32.500 0.008 0.000 0.718 205 K HN 0.561 nan 8.250 nan 0.000 0.443 206 K N -0.461 119.945 120.400 0.009 0.000 2.032 206 K HA -0.155 4.180 4.320 0.026 0.000 0.209 206 K C 1.946 178.553 176.600 0.012 0.000 1.048 206 K CA 2.116 58.408 56.287 0.008 0.000 0.927 206 K CB -0.395 32.108 32.500 0.005 0.000 0.712 206 K HN 0.478 nan 8.250 nan 0.000 0.441 207 T N -1.610 112.953 114.554 0.014 0.000 2.821 207 T HA 0.014 4.379 4.350 0.026 0.000 0.267 207 T C 2.043 176.761 174.700 0.030 0.000 1.046 207 T CA 0.935 63.048 62.100 0.021 0.000 1.139 207 T CB -0.350 68.530 68.868 0.021 0.000 0.871 207 T HN 0.262 nan 8.240 nan 0.000 0.454 208 A N 2.061 124.897 122.820 0.027 0.000 1.902 208 A HA -0.077 4.259 4.320 0.026 0.000 0.217 208 A C 2.121 179.732 177.584 0.044 0.000 1.181 208 A CA 1.969 54.027 52.037 0.035 0.000 0.623 208 A CB -1.197 17.817 19.000 0.023 0.000 0.818 208 A HN 0.627 nan 8.150 nan 0.000 0.443 209 D N -0.457 119.963 120.400 0.033 0.000 2.123 209 D HA -0.173 4.482 4.640 0.026 0.000 0.196 209 D C 1.878 178.200 176.300 0.037 0.000 0.992 209 D CA 1.769 55.790 54.000 0.034 0.000 0.833 209 D CB -0.131 40.683 40.800 0.023 0.000 0.954 209 D HN 0.645 nan 8.370 nan 0.000 0.455 210 E N -0.559 119.658 120.200 0.028 0.000 2.072 210 E HA -0.125 4.241 4.350 0.026 0.000 0.191 210 E C 2.080 178.707 176.600 0.044 0.000 0.985 210 E CA 0.474 56.884 56.400 0.016 0.000 0.801 210 E CB -0.144 29.555 29.700 -0.002 0.000 0.750 210 E HN 0.259 nan 8.360 nan 0.000 0.452 211 L N 1.348 122.613 121.223 0.070 0.000 2.046 211 L HA -0.141 4.214 4.340 0.026 0.000 0.208 211 L C 2.036 178.987 176.870 0.136 0.000 1.077 211 L CA 1.487 56.395 54.840 0.114 0.000 0.747 211 L CB -0.234 41.900 42.059 0.125 0.000 0.896 211 L HN 0.111 nan 8.230 nan 0.000 0.432 212 I N -1.299 119.342 120.570 0.117 0.000 2.252 212 I HA -0.282 3.903 4.170 0.026 0.000 0.245 212 I C 2.343 178.539 176.117 0.133 0.000 1.102 212 I CA 1.266 62.643 61.300 0.128 0.000 1.385 212 I CB -0.386 37.677 38.000 0.105 0.000 1.064 212 I HN 0.210 nan 8.210 nan 0.000 0.414 213 S N 0.266 116.032 115.700 0.111 0.000 2.359 213 S HA -0.261 4.224 4.470 0.026 0.000 0.224 213 S C 1.939 176.651 174.600 0.185 0.000 1.035 213 S CA 1.391 59.663 58.200 0.120 0.000 1.018 213 S CB -0.338 62.899 63.200 0.063 0.000 0.876 213 S HN 0.465 nan 8.310 nan 0.000 0.448 214 Q N 0.631 120.540 119.800 0.182 0.000 2.050 214 Q HA -0.021 4.335 4.340 0.026 0.000 0.202 214 Q C 2.252 178.479 176.000 0.378 0.000 0.980 214 Q CA 1.177 57.188 55.803 0.347 0.000 0.840 214 Q CB -0.385 28.551 28.738 0.330 0.000 0.898 214 Q HN 0.463 nan 8.270 nan 0.000 0.424 215 L N 0.187 121.545 121.223 0.226 0.000 2.017 215 L HA -0.226 4.130 4.340 0.026 0.000 0.208 215 L C 2.327 179.264 176.870 0.111 0.000 1.073 215 L CA 1.061 55.974 54.840 0.121 0.000 0.745 215 L CB -0.503 41.592 42.059 0.060 0.000 0.894 215 L HN 0.278 nan 8.230 nan 0.000 0.432 216 L N -1.505 119.805 121.223 0.145 0.000 2.083 216 L HA -0.276 4.080 4.340 0.026 0.000 0.209 216 L C 2.646 179.598 176.870 0.137 0.000 1.083 216 L CA 1.387 56.300 54.840 0.121 0.000 0.752 216 L CB -0.668 41.480 42.059 0.148 0.000 0.899 216 L HN 0.237 nan 8.230 nan 0.000 0.433 217 Y N 0.649 121.011 120.300 0.103 0.000 2.145 217 Y HA -0.229 4.336 4.550 0.025 0.000 0.286 217 Y C 2.335 178.268 175.900 0.056 0.000 1.145 217 Y CA 1.501 59.670 58.100 0.115 0.000 1.148 217 Y CB -0.140 38.454 38.460 0.223 0.000 0.981 217 Y HN -0.016 nan 8.280 nan 0.000 0.507 218 L N -0.123 121.203 121.223 0.172 0.000 2.046 218 L HA -0.201 4.155 4.340 0.026 0.000 0.208 218 L C 2.014 178.828 176.870 -0.093 0.000 1.077 218 L CA 1.846 56.660 54.840 -0.044 0.000 0.747 218 L CB -0.596 41.415 42.059 -0.080 0.000 0.896 218 L HN 0.183 nan 8.230 nan 0.000 0.432 219 D N -0.343 120.031 120.400 -0.044 0.000 2.350 219 D HA -0.184 4.472 4.640 0.026 0.000 0.216 219 D C 1.933 178.248 176.300 0.024 0.000 0.968 219 D CA 0.533 54.530 54.000 -0.006 0.000 0.894 219 D CB 0.027 40.779 40.800 -0.080 0.000 0.909 219 D HN 0.162 nan 8.370 nan 0.000 0.520 220 N N -0.060 118.588 118.700 -0.086 0.000 2.333 220 N HA -0.077 4.678 4.740 0.026 0.000 0.178 220 N C 1.553 176.947 175.510 -0.192 0.000 1.018 220 N CA 0.334 53.309 53.050 -0.125 0.000 0.882 220 N CB 0.203 38.590 38.487 -0.166 0.000 0.984 220 N HN 0.139 nan 8.380 nan 0.000 0.434 221 I N 1.602 122.020 120.570 -0.254 0.000 2.133 221 I HA -0.121 4.064 4.170 0.026 0.000 0.238 221 I C 1.105 177.105 176.117 -0.195 0.000 1.074 221 I CA 1.257 62.413 61.300 -0.241 0.000 1.342 221 I CB -1.041 36.810 38.000 -0.249 0.000 1.053 221 I HN 0.349 nan 8.210 nan 0.000 0.404 222 N N -0.924 117.676 118.700 -0.166 0.000 3.364 222 N HA 0.138 4.893 4.740 0.026 0.000 0.294 222 N C -0.442 175.036 175.510 -0.053 0.000 1.562 222 N CA -0.552 52.376 53.050 -0.203 0.000 0.862 222 N CB 1.413 39.808 38.487 -0.153 0.000 1.691 222 N HN 0.171 nan 8.380 nan 0.000 0.572 223 H N -1.012 117.994 119.070 -0.107 0.000 2.475 223 H HA 0.312 4.883 4.556 0.025 0.000 0.276 223 H C -0.430 174.837 175.328 -0.102 0.000 1.126 223 H CA -0.779 55.205 56.048 -0.108 0.000 1.023 223 H CB 0.229 29.932 29.762 -0.098 0.000 1.669 223 H HN 0.323 nan 8.280 nan 0.000 0.573 224 N N 1.249 119.950 118.700 0.003 0.000 2.354 224 N HA -0.021 4.734 4.740 0.026 0.000 0.246 224 N C -0.098 175.376 175.510 -0.060 0.000 1.285 224 N CA -0.028 53.001 53.050 -0.036 0.000 0.925 224 N CB 0.615 39.069 38.487 -0.055 0.000 1.174 224 N HN 0.256 nan 8.380 nan 0.000 0.478 225 D N 0.398 120.757 120.400 -0.069 0.000 2.449 225 D HA 0.141 4.796 4.640 0.026 0.000 0.236 225 D C 0.036 176.269 176.300 -0.111 0.000 1.149 225 D CA 0.579 54.523 54.000 -0.092 0.000 0.878 225 D CB 0.542 41.293 40.800 -0.082 0.000 1.198 225 D HN 0.262 nan 8.370 nan 0.000 0.446 226 I N 1.671 122.155 120.570 -0.142 0.000 2.433 226 I HA 0.229 4.414 4.170 0.026 0.000 0.292 226 I C 0.235 176.251 176.117 -0.168 0.000 1.001 226 I CA -0.846 60.361 61.300 -0.155 0.000 1.119 226 I CB 1.612 39.501 38.000 -0.186 0.000 1.289 226 I HN 0.052 nan 8.210 nan 0.000 0.438 227 K N 7.312 127.614 120.400 -0.163 0.000 2.206 227 K HA 0.647 4.982 4.320 0.026 0.000 0.264 227 K C -1.287 175.162 176.600 -0.253 0.000 0.967 227 K CA -0.506 55.643 56.287 -0.230 0.000 0.844 227 K CB 1.309 33.643 32.500 -0.276 0.000 1.099 227 K HN 0.561 nan 8.250 nan 0.000 0.441 228 I N 5.169 125.585 120.570 -0.256 0.000 2.439 228 I HA 0.195 4.381 4.170 0.026 0.000 0.283 228 I C -0.969 175.004 176.117 -0.239 0.000 1.023 228 I CA -0.928 60.268 61.300 -0.174 0.000 1.100 228 I CB 1.102 39.111 38.000 0.016 0.000 1.238 228 I HN 0.590 nan 8.210 nan 0.000 0.445 229 Y N 6.547 126.719 120.300 -0.212 0.000 2.335 229 Y HA 0.415 4.975 4.550 0.017 0.000 0.331 229 Y C 0.317 176.073 175.900 -0.240 0.000 1.094 229 Y CA -0.136 57.843 58.100 -0.202 0.000 1.253 229 Y CB 0.874 39.208 38.460 -0.211 0.000 1.203 229 Y HN 0.352 nan 8.280 nan 0.000 0.508 230 I N 3.718 124.177 120.570 -0.185 0.000 2.436 230 I HA 0.276 4.461 4.170 0.026 0.000 0.289 230 I C -0.629 175.192 176.117 -0.493 0.000 1.010 230 I CA -0.715 60.434 61.300 -0.252 0.000 1.098 230 I CB 1.666 39.576 38.000 -0.150 0.000 1.266 230 I HN 0.569 nan 8.210 nan 0.000 0.434 231 N N 4.109 122.563 118.700 -0.410 0.000 2.751 231 N HA 0.273 5.029 4.740 0.026 0.000 0.238 231 N C -1.685 173.734 175.510 -0.152 0.000 1.351 231 N CA -0.134 52.695 53.050 -0.368 0.000 0.751 231 N CB 1.266 39.440 38.487 -0.521 0.000 1.342 231 N HN 0.595 nan 8.380 nan 0.000 0.540 232 S N 2.008 117.638 115.700 -0.116 0.000 2.541 232 S HA 0.605 5.091 4.470 0.026 0.000 0.271 232 S C -2.448 172.109 174.600 -0.072 0.000 1.133 232 S CA -1.136 57.021 58.200 -0.071 0.000 0.876 232 S CB 1.698 64.861 63.200 -0.062 0.000 1.105 232 S HN 0.277 nan 8.310 nan 0.000 0.470 233 P HA 0.269 nan 4.420 nan 0.000 0.249 233 P C 1.009 178.265 177.300 -0.074 0.000 1.229 233 P CA 1.081 64.142 63.100 -0.064 0.000 0.788 233 P CB -0.211 31.471 31.700 -0.030 0.000 1.072 234 G N -0.590 108.172 108.800 -0.063 0.000 2.503 234 G HA2 0.111 4.087 3.960 0.026 0.000 0.235 234 G HA3 0.111 4.087 3.960 0.026 0.000 0.235 234 G C 0.201 175.079 174.900 -0.036 0.000 1.179 234 G CA 0.029 45.094 45.100 -0.058 0.000 0.944 234 G HN 0.620 nan 8.290 nan 0.000 0.580 235 G N -1.562 107.220 108.800 -0.030 0.000 1.969 235 G HA2 0.485 4.460 3.960 0.026 0.000 0.055 235 G HA3 0.485 4.460 3.960 0.026 0.000 0.055 235 G C 0.374 175.268 174.900 -0.011 0.000 0.734 235 G CA 1.186 46.277 45.100 -0.015 0.000 1.109 235 G HN 2.311 nan 8.290 nan 0.000 0.348 236 S N 1.038 116.733 115.700 -0.009 0.000 2.430 236 S HA 0.500 4.985 4.470 0.026 0.000 0.289 236 S C 1.732 176.326 174.600 -0.010 0.000 1.143 236 S CA -0.331 57.866 58.200 -0.005 0.000 1.067 236 S CB 0.139 63.339 63.200 -0.000 0.000 0.964 236 S HN 0.417 nan 8.310 nan 0.000 0.485 237 I N 4.567 125.132 120.570 -0.009 0.000 2.286 237 I HA -0.187 3.998 4.170 0.026 0.000 0.248 237 I C 2.324 178.441 176.117 -0.000 0.000 1.115 237 I CA 0.686 61.979 61.300 -0.012 0.000 1.392 237 I CB -0.359 37.630 38.000 -0.019 0.000 1.065 237 I HN 0.633 nan 8.210 nan 0.000 0.418 238 N N 0.869 119.575 118.700 0.010 0.000 2.043 238 N HA -0.188 4.568 4.740 0.026 0.000 0.193 238 N C 1.763 177.277 175.510 0.007 0.000 1.037 238 N CA 1.412 54.472 53.050 0.018 0.000 0.851 238 N CB -0.213 38.285 38.487 0.018 0.000 1.027 238 N HN 0.337 nan 8.380 nan 0.000 0.422 239 E N 0.227 120.428 120.200 0.002 0.000 2.110 239 E HA -0.079 4.286 4.350 0.026 0.000 0.193 239 E C 1.997 178.590 176.600 -0.012 0.000 0.988 239 E CA 0.796 57.196 56.400 0.000 0.000 0.804 239 E CB -0.648 29.053 29.700 0.002 0.000 0.745 239 E HN 0.430 nan 8.360 nan 0.000 0.458 240 G N 1.300 110.085 108.800 -0.024 0.000 2.418 240 G HA2 -0.212 3.764 3.960 0.026 0.000 0.217 240 G HA3 -0.212 3.764 3.960 0.026 0.000 0.217 240 G C 1.721 176.581 174.900 -0.068 0.000 1.158 240 G CA 0.441 45.510 45.100 -0.052 0.000 0.771 240 G HN 0.187 nan 8.290 nan 0.000 0.545 241 L N 0.588 121.785 121.223 -0.043 0.000 2.201 241 L HA 0.030 4.385 4.340 0.026 0.000 0.212 241 L C 3.311 180.154 176.870 -0.045 0.000 1.105 241 L CA 0.683 55.489 54.840 -0.055 0.000 0.775 241 L CB -0.236 41.825 42.059 0.003 0.000 0.913 241 L HN 0.316 nan 8.230 nan 0.000 0.440 242 A N 0.400 123.210 122.820 -0.017 0.000 1.898 242 A HA -0.136 4.200 4.320 0.026 0.000 0.216 242 A C 2.188 179.784 177.584 0.019 0.000 1.181 242 A CA 1.214 53.252 52.037 0.002 0.000 0.620 242 A CB -0.492 18.515 19.000 0.012 0.000 0.819 242 A HN 0.323 nan 8.150 nan 0.000 0.442 243 I N -0.832 119.743 120.570 0.008 0.000 2.226 243 I HA -0.228 3.958 4.170 0.026 0.000 0.245 243 I C 2.407 178.547 176.117 0.038 0.000 1.100 243 I CA 1.063 62.390 61.300 0.045 0.000 1.374 243 I CB -0.293 37.696 38.000 -0.017 0.000 1.057 243 I HN 0.338 nan 8.210 nan 0.000 0.413 244 L N 0.865 122.030 121.223 -0.096 0.000 2.042 244 L HA -0.255 4.100 4.340 0.026 0.000 0.210 244 L C 1.963 178.845 176.870 0.019 0.000 1.076 244 L CA 2.008 56.769 54.840 -0.131 0.000 0.749 244 L CB -0.745 41.175 42.059 -0.230 0.000 0.893 244 L HN 0.187 nan 8.230 nan 0.000 0.432 245 D N -0.521 119.887 120.400 0.012 0.000 2.097 245 D HA -0.156 4.500 4.640 0.026 0.000 0.195 245 D C 2.279 178.662 176.300 0.140 0.000 0.989 245 D CA 1.345 55.372 54.000 0.046 0.000 0.827 245 D CB -0.058 40.743 40.800 0.002 0.000 0.966 245 D HN 0.250 nan 8.370 nan 0.000 0.456 246 I N 0.382 121.053 120.570 0.168 0.000 2.286 246 I HA -0.215 3.970 4.170 0.026 0.000 0.248 246 I C 2.275 178.546 176.117 0.255 0.000 1.115 246 I CA 0.674 62.120 61.300 0.243 0.000 1.392 246 I CB -1.007 37.118 38.000 0.208 0.000 1.065 246 I HN -0.072 nan 8.210 nan 0.000 0.418 247 F N 2.126 122.102 119.950 0.044 0.000 2.065 247 F HA -0.242 4.300 4.527 0.024 0.000 0.298 247 F C 2.351 178.155 175.800 0.006 0.000 1.112 247 F CA 1.749 59.752 58.000 0.005 0.000 1.212 247 F CB -0.456 38.525 39.000 -0.032 0.000 0.975 247 F HN 0.204 nan 8.300 nan 0.000 0.476 248 N N -1.795 117.048 118.700 0.238 0.000 2.461 248 N HA -0.124 4.631 4.740 0.026 0.000 0.188 248 N C 1.558 177.160 175.510 0.154 0.000 1.134 248 N CA 0.330 53.470 53.050 0.150 0.000 0.878 248 N CB -0.178 38.399 38.487 0.150 0.000 0.972 248 N HN 0.449 nan 8.380 nan 0.000 0.456 249 Y N 2.002 122.314 120.300 0.018 0.000 2.301 249 Y HA 0.100 4.666 4.550 0.026 0.000 0.295 249 Y C 1.303 177.176 175.900 -0.046 0.000 1.119 249 Y CA -0.058 58.040 58.100 -0.003 0.000 1.162 249 Y CB 0.244 38.712 38.460 0.013 0.000 1.046 249 Y HN -0.138 nan 8.280 nan 0.000 0.538 250 I N -0.249 120.204 120.570 -0.195 0.000 3.060 250 I HA 0.069 4.254 4.170 0.026 0.000 0.285 250 I C 0.866 176.778 176.117 -0.341 0.000 1.190 250 I CA -0.442 60.647 61.300 -0.352 0.000 1.363 250 I CB 0.814 38.673 38.000 -0.236 0.000 1.396 250 I HN -0.042 nan 8.210 nan 0.000 0.607 251 K N 2.115 122.227 120.400 -0.481 0.000 2.186 251 K HA 0.138 4.473 4.320 0.026 0.000 0.202 251 K C 0.575 176.950 176.600 -0.376 0.000 1.052 251 K CA 0.586 56.556 56.287 -0.528 0.000 0.965 251 K CB -0.256 31.595 32.500 -1.082 0.000 0.746 251 K HN 0.712 nan 8.250 nan 0.000 0.457 252 S N 2.091 117.591 115.700 -0.333 0.000 2.549 252 S HA 0.005 4.490 4.470 0.026 0.000 0.286 252 S C -0.229 174.257 174.600 -0.190 0.000 1.314 252 S CA -0.281 57.802 58.200 -0.195 0.000 1.062 252 S CB 0.400 63.507 63.200 -0.155 0.000 0.865 252 S HN 0.141 nan 8.310 nan 0.000 0.498 253 D N 1.354 121.666 120.400 -0.146 0.000 2.362 253 D HA 0.366 5.021 4.640 0.026 0.000 0.242 253 D C -0.099 176.095 176.300 -0.178 0.000 1.132 253 D CA 0.179 54.096 54.000 -0.139 0.000 0.907 253 D CB 0.480 41.222 40.800 -0.096 0.000 1.195 253 D HN 0.320 nan 8.370 nan 0.000 0.429 254 I N 1.831 122.287 120.570 -0.190 0.000 2.436 254 I HA 0.182 4.367 4.170 0.026 0.000 0.289 254 I C -0.133 175.906 176.117 -0.129 0.000 1.010 254 I CA -0.669 60.493 61.300 -0.230 0.000 1.098 254 I CB 1.524 39.253 38.000 -0.453 0.000 1.266 254 I HN 0.060 nan 8.210 nan 0.000 0.434 255 Q N 4.371 124.092 119.800 -0.132 0.000 2.257 255 Q HA 0.407 4.762 4.340 0.026 0.000 0.255 255 Q C -0.469 175.464 176.000 -0.113 0.000 0.920 255 Q CA -0.560 55.176 55.803 -0.112 0.000 0.927 255 Q CB 1.974 30.635 28.738 -0.129 0.000 1.229 255 Q HN 0.673 nan 8.270 nan 0.000 0.433 256 T N 0.277 114.784 114.554 -0.078 0.000 2.807 256 T HA 0.732 5.098 4.350 0.026 0.000 0.279 256 T C -0.243 174.406 174.700 -0.086 0.000 0.993 256 T CA -0.674 61.384 62.100 -0.069 0.000 0.970 256 T CB 0.648 69.506 68.868 -0.017 0.000 0.950 256 T HN 0.412 nan 8.240 nan 0.000 0.441 257 I N 3.103 123.607 120.570 -0.110 0.000 2.478 257 I HA 0.400 4.585 4.170 0.026 0.000 0.287 257 I C 0.191 176.338 176.117 0.050 0.000 1.042 257 I CA -0.904 60.383 61.300 -0.021 0.000 1.067 257 I CB 2.249 40.225 38.000 -0.040 0.000 1.233 257 I HN 0.878 nan 8.210 nan 0.000 0.431 258 S N 6.232 121.966 115.700 0.056 0.000 2.565 258 S HA 0.887 5.372 4.470 0.026 0.000 0.290 258 S C -0.667 174.019 174.600 0.144 0.000 1.150 258 S CA -0.519 57.675 58.200 -0.008 0.000 1.058 258 S CB 1.650 64.832 63.200 -0.029 0.000 1.032 258 S HN 0.552 nan 8.310 nan 0.000 0.510 259 F N -1.699 118.297 119.950 0.077 0.000 2.693 259 F HA 0.811 5.357 4.527 0.032 0.000 0.309 259 F C 0.592 176.423 175.800 0.053 0.000 1.129 259 F CA -0.388 57.653 58.000 0.067 0.000 0.948 259 F CB 0.722 39.760 39.000 0.064 0.000 1.315 259 F HN 1.164 nan 8.300 nan 0.000 0.447 260 G N 1.197 110.208 108.800 0.351 0.000 2.609 260 G HA2 -0.246 3.730 3.960 0.026 0.000 0.288 260 G HA3 -0.246 3.730 3.960 0.026 0.000 0.288 260 G C -1.462 173.504 174.900 0.109 0.000 1.211 260 G CA 0.161 45.395 45.100 0.223 0.000 0.963 260 G HN 1.302 nan 8.290 nan 0.000 0.541 261 L N -0.120 121.130 121.223 0.044 0.000 2.408 261 L HA 0.769 5.125 4.340 0.026 0.000 0.268 261 L C -0.877 175.960 176.870 -0.054 0.000 0.986 261 L CA -1.033 53.815 54.840 0.014 0.000 0.820 261 L CB 2.195 44.278 42.059 0.041 0.000 1.303 261 L HN 0.668 nan 8.230 nan 0.000 0.411 262 V N 3.754 123.618 119.914 -0.083 0.000 2.686 262 V HA 0.943 5.078 4.120 0.026 0.000 0.306 262 V C -0.418 175.577 176.094 -0.165 0.000 1.065 262 V CA -0.190 62.040 62.300 -0.118 0.000 0.894 262 V CB 1.488 33.246 31.823 -0.110 0.000 1.004 262 V HN 0.927 nan 8.190 nan 0.000 0.424 263 A N 2.717 125.433 122.820 -0.172 0.000 2.593 263 A HA 0.911 5.246 4.320 0.026 0.000 0.290 263 A C 0.213 177.695 177.584 -0.170 0.000 1.126 263 A CA 0.286 52.181 52.037 -0.238 0.000 0.695 263 A CB 1.663 20.468 19.000 -0.326 0.000 1.290 263 A HN 1.449 nan 8.150 nan 0.000 0.414 264 S N -1.004 114.594 115.700 -0.170 0.000 4.046 264 S HA -0.286 4.200 4.470 0.026 0.000 0.572 264 S C 1.649 176.214 174.600 -0.058 0.000 2.022 264 S CA 1.934 60.083 58.200 -0.085 0.000 4.201 264 S CB -0.907 62.248 63.200 -0.076 0.000 0.438 264 S HN 1.117 nan 8.310 nan 0.000 0.618 265 M N 1.179 120.746 119.600 -0.055 0.000 2.260 265 M HA -0.095 4.400 4.480 0.026 0.000 0.261 265 M C 2.391 178.638 176.300 -0.088 0.000 1.066 265 M CA 2.233 57.498 55.300 -0.059 0.000 1.082 265 M CB -2.203 30.359 32.600 -0.063 0.000 1.388 265 M HN 0.663 nan 8.290 nan 0.000 0.419 266 A N -0.674 122.089 122.820 -0.094 0.000 1.902 266 A HA -0.130 4.205 4.320 0.026 0.000 0.217 266 A C 2.484 180.003 177.584 -0.109 0.000 1.181 266 A CA 2.151 54.122 52.037 -0.110 0.000 0.623 266 A CB -0.769 18.168 19.000 -0.106 0.000 0.818 266 A HN 0.483 nan 8.150 nan 0.000 0.443 267 S N -0.464 115.182 115.700 -0.090 0.000 2.368 267 S HA -0.120 4.365 4.470 0.026 0.000 0.225 267 S C 1.890 176.475 174.600 -0.024 0.000 1.030 267 S CA 1.411 59.572 58.200 -0.065 0.000 0.999 267 S CB -0.434 62.726 63.200 -0.067 0.000 0.844 267 S HN 0.349 nan 8.310 nan 0.000 0.459 268 V N 2.065 121.980 119.914 0.003 0.000 2.343 268 V HA -0.146 3.990 4.120 0.026 0.000 0.247 268 V C 2.038 178.103 176.094 -0.048 0.000 1.051 268 V CA 1.449 63.800 62.300 0.085 0.000 1.036 268 V CB -0.643 31.248 31.823 0.114 0.000 0.654 268 V HN 0.453 nan 8.190 nan 0.000 0.451 269 I N -0.461 120.000 120.570 -0.183 0.000 2.286 269 I HA -0.232 3.953 4.170 0.026 0.000 0.248 269 I C 2.402 178.335 176.117 -0.307 0.000 1.115 269 I CA 1.271 62.328 61.300 -0.406 0.000 1.392 269 I CB -0.337 37.380 38.000 -0.472 0.000 1.065 269 I HN 0.327 nan 8.210 nan 0.000 0.418 270 L N 1.465 122.584 121.223 -0.174 0.000 2.017 270 L HA -0.145 4.210 4.340 0.026 0.000 0.208 270 L C 2.437 179.236 176.870 -0.118 0.000 1.073 270 L CA 2.235 57.008 54.840 -0.113 0.000 0.745 270 L CB -0.766 41.245 42.059 -0.080 0.000 0.894 270 L HN 0.166 nan 8.230 nan 0.000 0.432 271 A N -1.296 121.457 122.820 -0.111 0.000 2.168 271 A HA -0.068 4.268 4.320 0.026 0.000 0.215 271 A C 2.280 179.594 177.584 -0.450 0.000 1.152 271 A CA 1.198 53.165 52.037 -0.117 0.000 0.716 271 A CB -0.839 18.213 19.000 0.086 0.000 0.794 271 A HN 0.663 nan 8.150 nan 0.000 0.465 272 S N -0.643 114.670 115.700 -0.646 0.000 2.558 272 S HA 0.308 4.793 4.470 0.026 0.000 0.217 272 S C 1.180 175.544 174.600 -0.393 0.000 0.975 272 S CA 0.274 57.857 58.200 -1.028 0.000 0.912 272 S CB -0.603 62.080 63.200 -0.861 0.000 0.776 272 S HN 0.638 nan 8.310 nan 0.000 0.526 273 G N 1.550 110.242 108.800 -0.179 0.000 2.690 273 G HA2 0.279 4.255 3.960 0.026 0.000 0.239 273 G HA3 0.279 4.255 3.960 0.026 0.000 0.239 273 G C -0.251 174.597 174.900 -0.086 0.000 1.233 273 G CA -0.593 44.481 45.100 -0.043 0.000 0.847 273 G HN 0.382 nan 8.290 nan 0.000 0.588 274 K N 0.169 120.532 120.400 -0.062 0.000 2.472 274 K HA 0.124 4.459 4.320 0.026 0.000 0.280 274 K C 0.654 177.225 176.600 -0.048 0.000 1.028 274 K CA 0.041 56.294 56.287 -0.056 0.000 1.045 274 K CB 0.076 32.542 32.500 -0.056 0.000 0.902 274 K HN 0.225 nan 8.250 nan 0.000 0.478 275 K N 2.876 123.254 120.400 -0.036 0.000 2.491 275 K HA 0.210 4.545 4.320 0.026 0.000 0.279 275 K C 1.308 177.897 176.600 -0.019 0.000 1.026 275 K CA 0.733 57.007 56.287 -0.021 0.000 1.070 275 K CB -0.314 32.185 32.500 -0.002 0.000 0.887 275 K HN 0.914 nan 8.250 nan 0.000 0.481 276 G N 2.168 110.958 108.800 -0.017 0.000 2.195 276 G HA2 -0.293 3.683 3.960 0.026 0.000 0.246 276 G HA3 -0.293 3.683 3.960 0.026 0.000 0.246 276 G C 0.533 175.420 174.900 -0.020 0.000 0.984 276 G CA 0.466 45.557 45.100 -0.015 0.000 0.633 276 G HN 0.592 nan 8.290 nan 0.000 0.525 277 K N -0.093 120.289 120.400 -0.030 0.000 2.478 277 K HA 0.238 4.573 4.320 0.026 0.000 0.205 277 K C 0.605 177.180 176.600 -0.042 0.000 1.033 277 K CA -0.388 55.877 56.287 -0.038 0.000 1.091 277 K CB 0.723 33.193 32.500 -0.049 0.000 0.844 277 K HN 0.238 nan 8.250 nan 0.000 0.507 278 R N 1.830 122.310 120.500 -0.034 0.000 2.198 278 R HA 0.267 4.623 4.340 0.026 0.000 0.339 278 R C -0.406 175.885 176.300 -0.016 0.000 1.020 278 R CA -0.134 55.946 56.100 -0.032 0.000 0.864 278 R CB 0.873 31.151 30.300 -0.035 0.000 1.105 278 R HN -0.065 nan 8.270 nan 0.000 0.463 279 K N 0.738 121.131 120.400 -0.011 0.000 2.352 279 K HA 0.551 4.887 4.320 0.026 0.000 0.240 279 K C -0.667 175.956 176.600 0.039 0.000 1.017 279 K CA -0.857 55.438 56.287 0.014 0.000 0.851 279 K CB 2.328 34.839 32.500 0.019 0.000 1.261 279 K HN 0.350 nan 8.250 nan 0.000 0.451 280 S N 0.866 116.606 115.700 0.066 0.000 2.533 280 S HA 0.418 4.903 4.470 0.026 0.000 0.271 280 S C -1.113 173.569 174.600 0.136 0.000 1.143 280 S CA -0.799 57.462 58.200 0.101 0.000 0.891 280 S CB 0.695 63.941 63.200 0.076 0.000 1.105 280 S HN 0.500 nan 8.310 nan 0.000 0.468 281 L N 4.783 126.116 121.223 0.183 0.000 2.452 281 L HA 0.309 4.665 4.340 0.026 0.000 0.267 281 L C -1.354 175.630 176.870 0.191 0.000 1.188 281 L CA -1.828 53.119 54.840 0.178 0.000 0.821 281 L CB 0.574 42.748 42.059 0.191 0.000 1.102 281 L HN 0.560 nan 8.230 nan 0.000 0.470 282 P HA -0.176 nan 4.420 nan 0.000 0.216 282 P C 0.412 177.857 177.300 0.242 0.000 1.157 282 P CA 1.610 64.875 63.100 0.275 0.000 0.880 282 P CB 0.080 31.913 31.700 0.222 0.000 0.791 283 N N -2.212 116.596 118.700 0.180 0.000 2.383 283 N HA 0.032 4.787 4.740 0.026 0.000 0.192 283 N C 0.085 175.689 175.510 0.157 0.000 1.141 283 N CA -0.295 52.850 53.050 0.159 0.000 0.851 283 N CB -0.366 38.173 38.487 0.086 0.000 0.976 283 N HN 0.145 nan 8.380 nan 0.000 0.465 284 C N 1.788 121.190 119.300 0.170 0.000 2.662 284 C HA 0.203 4.678 4.460 0.026 0.000 0.420 284 C C 0.026 175.091 174.990 0.125 0.000 1.314 284 C CA -0.400 58.706 59.018 0.147 0.000 1.963 284 C CB -0.387 27.434 27.740 0.136 0.000 2.686 284 C HN 0.332 nan 8.230 nan 0.000 0.609 285 R N 5.604 126.166 120.500 0.104 0.000 2.387 285 R HA 0.622 4.977 4.340 0.026 0.000 0.314 285 R C -0.871 175.436 176.300 0.011 0.000 0.958 285 R CA -0.281 55.883 56.100 0.107 0.000 0.846 285 R CB 1.011 31.429 30.300 0.197 0.000 1.147 285 R HN 0.708 nan 8.270 nan 0.000 0.447 286 I N 4.719 125.252 120.570 -0.062 0.000 2.465 286 I HA 0.485 4.670 4.170 0.026 0.000 0.291 286 I C 0.414 176.348 176.117 -0.304 0.000 1.014 286 I CA -0.716 60.486 61.300 -0.163 0.000 1.093 286 I CB 1.695 39.616 38.000 -0.132 0.000 1.267 286 I HN 0.364 nan 8.210 nan 0.000 0.431 287 M N 4.800 124.180 119.600 -0.367 0.000 2.618 287 M HA 0.552 5.048 4.480 0.026 0.000 0.281 287 M C -0.904 175.190 176.300 -0.343 0.000 1.267 287 M CA -0.531 54.498 55.300 -0.452 0.000 0.845 287 M CB 2.530 34.672 32.600 -0.763 0.000 1.732 287 M HN 0.494 nan 8.290 nan 0.000 0.461 288 I N 0.269 120.713 120.570 -0.209 0.000 2.731 288 I HA -0.002 4.183 4.170 0.026 0.000 0.260 288 I C 1.087 177.180 176.117 -0.042 0.000 1.138 288 I CA 0.218 61.478 61.300 -0.066 0.000 1.461 288 I CB -0.349 37.683 38.000 0.054 0.000 1.128 288 I HN 0.864 nan 8.210 nan 0.000 0.438 289 H N 1.333 120.388 119.070 -0.025 0.000 2.767 289 H HA 0.178 4.750 4.556 0.026 0.000 0.380 289 H C -0.296 175.021 175.328 -0.019 0.000 1.409 289 H CA -0.416 55.638 56.048 0.010 0.000 1.463 289 H CB 0.126 29.888 29.762 -0.000 0.000 1.514 289 H HN 0.118 nan 8.280 nan 0.000 0.619 290 Q N 1.677 121.514 119.800 0.062 0.000 2.430 290 Q HA 0.150 4.506 4.340 0.026 0.000 0.245 290 Q C -1.747 174.307 176.000 0.090 0.000 1.021 290 Q CA -1.947 53.855 55.803 -0.001 0.000 0.867 290 Q CB 1.540 30.297 28.738 0.031 0.000 1.210 290 Q HN 0.696 nan 8.270 nan 0.000 0.487 291 P HA -0.120 nan 4.420 nan 0.000 0.226 291 P C 0.704 178.052 177.300 0.081 0.000 1.153 291 P CA 0.924 64.091 63.100 0.111 0.000 0.777 291 P CB 0.426 32.159 31.700 0.054 0.000 0.794 292 L N -1.472 119.777 121.223 0.042 0.000 2.592 292 L HA 0.315 4.670 4.340 0.026 0.000 0.227 292 L C 0.952 177.847 176.870 0.041 0.000 1.127 292 L CA 0.360 55.222 54.840 0.036 0.000 0.884 292 L CB -0.668 41.402 42.059 0.017 0.000 1.065 292 L HN 0.082 nan 8.230 nan 0.000 0.457 293 G N 1.291 110.124 108.800 0.054 0.000 2.697 293 G HA2 -0.230 3.745 3.960 0.026 0.000 0.686 293 G HA3 -0.230 3.745 3.960 0.026 0.000 0.686 293 G C 0.288 175.214 174.900 0.042 0.000 1.179 293 G CA -0.176 44.955 45.100 0.052 0.000 0.765 293 G HN 0.308 nan 8.290 nan 0.000 0.649 294 N N -0.178 118.550 118.700 0.045 0.000 2.609 294 N HA 0.221 4.976 4.740 0.026 0.000 0.190 294 N C 0.857 176.383 175.510 0.026 0.000 1.157 294 N CA 1.032 54.104 53.050 0.037 0.000 0.918 294 N CB 0.221 38.734 38.487 0.043 0.000 0.978 294 N HN 1.591 nan 8.380 nan 0.000 0.448 295 A N 0.376 123.211 122.820 0.025 0.000 2.444 295 A HA 0.564 4.900 4.320 0.026 0.000 0.332 295 A C 0.375 177.969 177.584 0.016 0.000 1.430 295 A CA -0.886 51.163 52.037 0.020 0.000 0.975 295 A CB -1.034 17.978 19.000 0.021 0.000 1.147 295 A HN 0.275 nan 8.150 nan 0.000 0.524 306 T N 1.033 115.597 114.554 0.017 0.000 2.597 306 T HA -0.225 4.140 4.350 0.026 0.000 0.267 306 T C 1.798 176.518 174.700 0.033 0.000 1.053 306 T CA 2.102 64.217 62.100 0.024 0.000 1.165 306 T CB -0.052 68.829 68.868 0.022 0.000 0.863 306 T HN 0.711 nan 8.240 nan 0.000 0.427 307 K N 0.383 120.800 120.400 0.029 0.000 2.152 307 K HA -0.153 4.183 4.320 0.026 0.000 0.206 307 K C 2.406 179.046 176.600 0.067 0.000 1.048 307 K CA 1.358 57.670 56.287 0.042 0.000 0.933 307 K CB -0.118 32.397 32.500 0.024 0.000 0.721 307 K HN 0.262 nan 8.250 nan 0.000 0.447 308 E N 1.288 121.513 120.200 0.043 0.000 2.152 308 E HA -0.063 4.303 4.350 0.026 0.000 0.192 308 E C 1.663 178.323 176.600 0.100 0.000 0.983 308 E CA 0.840 57.275 56.400 0.058 0.000 0.818 308 E CB -0.040 29.663 29.700 0.005 0.000 0.758 308 E HN 0.232 nan 8.360 nan 0.000 0.467 309 I N 0.112 120.719 120.570 0.062 0.000 2.252 309 I HA -0.256 3.929 4.170 0.026 0.000 0.245 309 I C 2.172 178.314 176.117 0.043 0.000 1.102 309 I CA 0.841 62.169 61.300 0.047 0.000 1.385 309 I CB -0.213 37.807 38.000 0.033 0.000 1.064 309 I HN 0.164 nan 8.210 nan 0.000 0.414 310 L N -0.530 120.728 121.223 0.057 0.000 2.046 310 L HA -0.261 4.095 4.340 0.026 0.000 0.208 310 L C 2.691 179.580 176.870 0.033 0.000 1.077 310 L CA 1.489 56.356 54.840 0.047 0.000 0.747 310 L CB -0.761 41.336 42.059 0.063 0.000 0.896 310 L HN 0.244 nan 8.230 nan 0.000 0.432 311 Y N 0.654 120.934 120.300 -0.033 0.000 2.165 311 Y HA -0.262 4.303 4.550 0.026 0.000 0.286 311 Y C 2.285 178.142 175.900 -0.072 0.000 1.155 311 Y CA 1.599 59.671 58.100 -0.047 0.000 1.164 311 Y CB -0.129 38.307 38.460 -0.040 0.000 0.978 311 Y HN 0.015 nan 8.280 nan 0.000 0.513 312 L N -0.149 121.093 121.223 0.031 0.000 2.109 312 L HA -0.178 4.177 4.340 0.026 0.000 0.207 312 L C 2.430 179.172 176.870 -0.213 0.000 1.086 312 L CA 1.401 56.205 54.840 -0.061 0.000 0.760 312 L CB -0.473 41.612 42.059 0.043 0.000 0.910 312 L HN 0.128 nan 8.230 nan 0.000 0.437 313 K N 0.315 120.568 120.400 -0.246 0.000 2.025 313 K HA -0.212 4.123 4.320 0.026 0.000 0.207 313 K C 2.175 178.275 176.600 -0.833 0.000 1.049 313 K CA 1.254 57.239 56.287 -0.502 0.000 0.933 313 K CB -0.075 32.220 32.500 -0.341 0.000 0.714 313 K HN 0.134 nan 8.250 nan 0.000 0.438 314 K N 1.063 121.205 120.400 -0.430 0.000 2.097 314 K HA -0.169 4.166 4.320 0.026 0.000 0.206 314 K C 2.115 178.606 176.600 -0.182 0.000 1.049 314 K CA 0.986 57.157 56.287 -0.193 0.000 0.933 314 K CB -0.046 32.398 32.500 -0.094 0.000 0.717 314 K HN -0.003 nan 8.250 nan 0.000 0.442 315 L N 1.579 122.575 121.223 -0.379 0.000 2.093 315 L HA -0.072 4.283 4.340 0.026 0.000 0.208 315 L C 2.035 178.791 176.870 -0.191 0.000 1.085 315 L CA 1.272 55.881 54.840 -0.385 0.000 0.755 315 L CB -0.444 41.341 42.059 -0.456 0.000 0.904 315 L HN 0.302 nan 8.230 nan 0.000 0.435 316 L N -1.828 119.286 121.223 -0.182 0.000 2.046 316 L HA -0.248 4.107 4.340 0.026 0.000 0.208 316 L C 2.391 179.275 176.870 0.023 0.000 1.077 316 L CA 1.370 56.178 54.840 -0.054 0.000 0.747 316 L CB -0.411 41.543 42.059 -0.175 0.000 0.896 316 L HN 0.245 nan 8.230 nan 0.000 0.432 317 Y N -0.332 119.983 120.300 0.026 0.000 2.181 317 Y HA -0.267 4.298 4.550 0.025 0.000 0.288 317 Y C 2.608 178.461 175.900 -0.078 0.000 1.146 317 Y CA 1.530 59.625 58.100 -0.008 0.000 1.164 317 Y CB -1.279 37.166 38.460 -0.025 0.000 0.982 317 Y HN 0.340 nan 8.280 nan 0.000 0.515 318 H N -1.963 117.074 119.070 -0.055 0.000 2.321 318 H HA -0.166 4.405 4.556 0.026 0.000 0.300 318 H C 2.044 177.201 175.328 -0.285 0.000 1.087 318 H CA 2.248 58.171 56.048 -0.209 0.000 1.319 318 H CB -0.743 28.798 29.762 -0.368 0.000 1.379 318 H HN 0.362 nan 8.280 nan 0.000 0.501 319 Y N -0.738 119.491 120.300 -0.119 0.000 2.181 319 Y HA -0.212 4.354 4.550 0.026 0.000 0.288 319 Y C 2.430 177.973 175.900 -0.595 0.000 1.146 319 Y CA 0.544 58.378 58.100 -0.444 0.000 1.164 319 Y CB -0.144 38.123 38.460 -0.320 0.000 0.982 319 Y HN 0.156 nan 8.280 nan 0.000 0.515 320 L N -0.698 120.524 121.223 -0.003 0.000 2.141 320 L HA -0.189 4.167 4.340 0.026 0.000 0.209 320 L C 2.589 179.494 176.870 0.059 0.000 1.094 320 L CA 1.753 56.670 54.840 0.129 0.000 0.763 320 L CB -0.860 41.329 42.059 0.217 0.000 0.908 320 L HN 0.141 nan 8.230 nan 0.000 0.437 321 S N -1.077 114.604 115.700 -0.031 0.000 2.356 321 S HA -0.195 4.291 4.470 0.026 0.000 0.223 321 S C 2.215 176.771 174.600 -0.073 0.000 1.032 321 S CA 1.697 59.855 58.200 -0.071 0.000 1.005 321 S CB -0.547 62.561 63.200 -0.152 0.000 0.867 321 S HN 0.757 nan 8.310 nan 0.000 0.449 322 S N -0.295 115.317 115.700 -0.147 0.000 2.481 322 S HA 0.103 4.588 4.470 0.026 0.000 0.231 322 S C 1.523 176.152 174.600 0.047 0.000 0.996 322 S CA 0.524 58.660 58.200 -0.107 0.000 0.942 322 S CB -0.799 62.294 63.200 -0.179 0.000 0.768 322 S HN 0.683 nan 8.310 nan 0.000 0.520 323 F N 2.016 122.008 119.950 0.069 0.000 2.619 323 F HA 0.096 4.640 4.527 0.028 0.000 0.293 323 F C 2.770 178.593 175.800 0.038 0.000 1.119 323 F CA 0.563 58.598 58.000 0.059 0.000 1.445 323 F CB 0.173 39.215 39.000 0.069 0.000 1.119 323 F HN 0.435 nan 8.300 nan 0.000 0.573 324 T N -4.860 109.812 114.554 0.197 0.000 2.969 324 T HA 0.143 4.509 4.350 0.026 0.000 0.250 324 T C 0.733 175.429 174.700 -0.006 0.000 1.021 324 T CA 0.163 62.317 62.100 0.091 0.000 1.003 324 T CB 0.098 69.011 68.868 0.076 0.000 1.040 324 T HN 0.136 nan 8.240 nan 0.000 0.492 325 N N 0.587 119.278 118.700 -0.014 0.000 2.979 325 N HA -0.111 4.645 4.740 0.026 0.000 0.234 325 N C -0.708 174.739 175.510 -0.105 0.000 0.938 325 N CA 0.656 53.677 53.050 -0.048 0.000 0.961 325 N CB -0.992 37.474 38.487 -0.035 0.000 1.089 325 N HN 0.497 nan 8.380 nan 0.000 0.576 326 Q N 0.983 120.691 119.800 -0.154 0.000 2.306 326 Q HA 0.290 4.646 4.340 0.026 0.000 0.241 326 Q C 0.955 176.866 176.000 -0.149 0.000 0.948 326 Q CA 0.115 55.788 55.803 -0.216 0.000 0.886 326 Q CB 0.820 29.333 28.738 -0.374 0.000 1.227 326 Q HN 0.385 nan 8.270 nan 0.000 0.457 327 T N -2.860 111.610 114.554 -0.140 0.000 2.899 327 T HA 0.204 4.570 4.350 0.026 0.000 0.295 327 T C 1.421 176.034 174.700 -0.144 0.000 1.033 327 T CA -0.739 61.283 62.100 -0.130 0.000 1.084 327 T CB 0.588 69.391 68.868 -0.109 0.000 0.979 327 T HN 0.264 nan 8.240 nan 0.000 0.532 328 V N 1.741 121.544 119.914 -0.185 0.000 2.490 328 V HA -0.120 4.015 4.120 0.026 0.000 0.250 328 V C 2.622 178.614 176.094 -0.171 0.000 1.061 328 V CA 1.875 64.048 62.300 -0.212 0.000 1.064 328 V CB -1.132 30.474 31.823 -0.361 0.000 0.670 328 V HN 0.844 nan 8.190 nan 0.000 0.461 329 E N 0.339 120.458 120.200 -0.136 0.000 2.051 329 E HA -0.155 4.210 4.350 0.026 0.000 0.192 329 E C 2.347 178.875 176.600 -0.120 0.000 0.991 329 E CA 1.878 58.209 56.400 -0.114 0.000 0.799 329 E CB -0.813 28.837 29.700 -0.084 0.000 0.748 329 E HN 0.583 nan 8.360 nan 0.000 0.449 330 T N 1.451 115.942 114.554 -0.104 0.000 2.708 330 T HA -0.117 4.249 4.350 0.026 0.000 0.266 330 T C 1.789 176.461 174.700 -0.047 0.000 1.037 330 T CA 1.079 63.136 62.100 -0.072 0.000 1.146 330 T CB -0.184 68.638 68.868 -0.077 0.000 0.865 330 T HN 0.032 nan 8.240 nan 0.000 0.435 331 I N 1.448 121.978 120.570 -0.068 0.000 2.118 331 I HA -0.190 3.995 4.170 0.026 0.000 0.241 331 I C 2.612 178.535 176.117 -0.323 0.000 1.070 331 I CA 1.676 62.938 61.300 -0.063 0.000 1.327 331 I CB -1.244 36.717 38.000 -0.065 0.000 1.034 331 I HN 0.412 nan 8.210 nan 0.000 0.405 332 E N 1.340 121.202 120.200 -0.563 0.000 2.077 332 E HA -0.248 4.117 4.350 0.026 0.000 0.193 332 E C 2.417 178.830 176.600 -0.313 0.000 0.989 332 E CA 2.251 58.201 56.400 -0.749 0.000 0.800 332 E CB 0.025 29.393 29.700 -0.552 0.000 0.746 332 E HN 0.467 nan 8.360 nan 0.000 0.452 333 K N 1.089 121.379 120.400 -0.184 0.000 2.032 333 K HA -0.205 4.131 4.320 0.026 0.000 0.209 333 K C 1.776 178.336 176.600 -0.067 0.000 1.048 333 K CA 1.941 58.167 56.287 -0.101 0.000 0.927 333 K CB -1.066 31.385 32.500 -0.081 0.000 0.712 333 K HN 0.235 nan 8.250 nan 0.000 0.441 334 D N -0.170 120.208 120.400 -0.037 0.000 2.144 334 D HA -0.104 4.551 4.640 0.026 0.000 0.199 334 D C 2.185 178.533 176.300 0.081 0.000 0.984 334 D CA 1.666 55.693 54.000 0.044 0.000 0.834 334 D CB -0.191 40.712 40.800 0.172 0.000 0.955 334 D HN 0.448 nan 8.370 nan 0.000 0.465 335 S N 0.500 116.208 115.700 0.014 0.000 2.355 335 S HA -0.140 4.345 4.470 0.026 0.000 0.222 335 S C 1.416 176.062 174.600 0.076 0.000 1.031 335 S CA 1.098 59.346 58.200 0.080 0.000 0.993 335 S CB -0.056 63.178 63.200 0.056 0.000 0.859 335 S HN 0.047 nan 8.310 nan 0.000 0.453 336 D N 1.296 121.705 120.400 0.014 0.000 2.218 336 D HA -0.104 4.552 4.640 0.026 0.000 0.204 336 D C 1.856 178.157 176.300 0.001 0.000 0.976 336 D CA 0.905 54.915 54.000 0.017 0.000 0.853 336 D CB -0.264 40.534 40.800 -0.004 0.000 0.939 336 D HN 0.696 nan 8.370 nan 0.000 0.481 337 R N 0.384 120.885 120.500 0.002 0.000 2.427 337 R HA 0.074 4.430 4.340 0.026 0.000 0.262 337 R C -0.552 175.747 176.300 -0.001 0.000 0.943 337 R CA -0.165 55.934 56.100 -0.001 0.000 1.081 337 R CB -0.010 30.288 30.300 -0.004 0.000 1.166 337 R HN -0.304 nan 8.270 nan 0.000 0.534 338 D N 1.186 121.544 120.400 -0.070 0.000 2.697 338 D HA -0.245 4.411 4.640 0.026 0.000 0.238 338 D C -1.218 175.135 176.300 0.089 0.000 1.152 338 D CA 0.949 54.762 54.000 -0.312 0.000 0.666 338 D CB -1.465 39.081 40.800 -0.424 0.000 1.037 338 D HN 0.418 nan 8.370 nan 0.000 0.423 339 Y N 1.065 121.394 120.300 0.049 0.000 2.480 339 Y HA 0.309 4.875 4.550 0.027 0.000 0.341 339 Y C -0.626 175.336 175.900 0.104 0.000 1.031 339 Y CA -0.576 57.579 58.100 0.092 0.000 1.295 339 Y CB 0.058 38.526 38.460 0.012 0.000 1.162 339 Y HN 0.033 nan 8.280 nan 0.000 0.523 340 Y N 6.568 126.799 120.300 -0.116 0.000 2.330 340 Y HA 0.470 5.035 4.550 0.024 0.000 0.336 340 Y C -0.023 175.584 175.900 -0.488 0.000 1.036 340 Y CA -0.608 57.358 58.100 -0.223 0.000 1.125 340 Y CB 1.160 39.605 38.460 -0.026 0.000 1.194 340 Y HN 0.522 nan 8.280 nan 0.000 0.469 341 M N 3.370 122.759 119.600 -0.353 0.000 2.528 341 M HA 0.348 4.844 4.480 0.026 0.000 0.321 341 M C -0.565 175.708 176.300 -0.045 0.000 1.153 341 M CA -1.033 54.082 55.300 -0.309 0.000 0.951 341 M CB 1.831 34.164 32.600 -0.444 0.000 1.705 341 M HN 0.723 nan 8.290 nan 0.000 0.451 342 N N 1.237 119.975 118.700 0.063 0.000 2.405 342 N HA 0.519 5.274 4.740 0.026 0.000 0.269 342 N C 0.631 176.236 175.510 0.158 0.000 1.249 342 N CA -0.333 52.831 53.050 0.190 0.000 0.974 342 N CB 0.255 38.948 38.487 0.344 0.000 1.204 342 N HN 0.692 nan 8.380 nan 0.000 0.565 343 A N -0.342 122.644 122.820 0.276 0.000 1.883 343 A HA -0.171 4.165 4.320 0.026 0.000 0.217 343 A C 1.936 179.448 177.584 -0.120 0.000 1.186 343 A CA 1.644 53.747 52.037 0.109 0.000 0.624 343 A CB -1.130 18.005 19.000 0.225 0.000 0.822 343 A HN 0.654 nan 8.150 nan 0.000 0.444 344 L N 0.183 121.116 121.223 -0.484 0.000 2.046 344 L HA -0.157 4.198 4.340 0.026 0.000 0.208 344 L C 2.197 178.946 176.870 -0.202 0.000 1.077 344 L CA 2.455 56.970 54.840 -0.542 0.000 0.747 344 L CB -0.714 40.736 42.059 -1.014 0.000 0.896 344 L HN 0.548 nan 8.230 nan 0.000 0.432 345 E N -0.559 119.584 120.200 -0.096 0.000 2.153 345 E HA -0.188 4.177 4.350 0.026 0.000 0.194 345 E C 2.136 178.762 176.600 0.045 0.000 0.988 345 E CA 1.000 57.413 56.400 0.020 0.000 0.811 345 E CB -0.287 29.447 29.700 0.057 0.000 0.746 345 E HN 0.654 nan 8.360 nan 0.000 0.466 346 A N 1.755 124.570 122.820 -0.009 0.000 1.930 346 A HA -0.197 4.139 4.320 0.026 0.000 0.217 346 A C 2.070 179.698 177.584 0.073 0.000 1.175 346 A CA 1.424 53.470 52.037 0.015 0.000 0.627 346 A CB -0.289 18.697 19.000 -0.024 0.000 0.815 346 A HN 0.072 nan 8.150 nan 0.000 0.443 347 K N -0.218 120.192 120.400 0.017 0.000 2.025 347 K HA -0.179 4.157 4.320 0.026 0.000 0.207 347 K C 2.111 178.736 176.600 0.042 0.000 1.049 347 K CA 1.590 57.885 56.287 0.013 0.000 0.933 347 K CB -0.243 32.231 32.500 -0.042 0.000 0.714 347 K HN 0.605 nan 8.250 nan 0.000 0.438 348 Q N -0.880 118.946 119.800 0.043 0.000 2.226 348 Q HA -0.198 4.157 4.340 0.026 0.000 0.204 348 Q C 1.741 177.805 176.000 0.106 0.000 0.975 348 Q CA 1.400 57.236 55.803 0.056 0.000 0.866 348 Q CB -0.143 28.626 28.738 0.052 0.000 0.915 348 Q HN 0.400 nan 8.270 nan 0.000 0.440 349 Y N 0.038 120.353 120.300 0.025 0.000 2.395 349 Y HA -0.002 4.563 4.550 0.025 0.000 0.293 349 Y C 1.447 177.369 175.900 0.037 0.000 1.123 349 Y CA 1.482 59.610 58.100 0.047 0.000 1.227 349 Y CB 0.332 38.831 38.460 0.066 0.000 1.012 349 Y HN 0.208 nan 8.280 nan 0.000 0.552 350 G N -0.569 108.317 108.800 0.143 0.000 2.148 350 G HA2 -0.252 3.723 3.960 0.026 0.000 0.203 350 G HA3 -0.252 3.723 3.960 0.026 0.000 0.203 350 G C 0.882 175.859 174.900 0.127 0.000 0.993 350 G CA 0.300 45.450 45.100 0.084 0.000 0.661 350 G HN 0.416 nan 8.290 nan 0.000 0.518 351 I N 0.597 121.268 120.570 0.169 0.000 2.480 351 I HA 0.236 4.421 4.170 0.026 0.000 0.251 351 I C 1.573 177.723 176.117 0.055 0.000 1.124 351 I CA 1.303 62.681 61.300 0.130 0.000 1.444 351 I CB -0.040 38.031 38.000 0.118 0.000 1.098 351 I HN 0.497 nan 8.210 nan 0.000 0.428 352 I N -3.727 116.868 120.570 0.042 0.000 3.002 352 I HA 0.388 4.573 4.170 0.026 0.000 0.310 352 I C -0.218 175.906 176.117 0.011 0.000 1.087 352 I CA -0.761 60.547 61.300 0.014 0.000 1.017 352 I CB 1.931 39.936 38.000 0.009 0.000 1.226 352 I HN -0.188 nan 8.210 nan 0.000 0.443 353 D N 1.385 121.786 120.400 0.001 0.000 2.277 353 D HA 0.030 4.685 4.640 0.026 0.000 0.209 353 D C 0.118 176.415 176.300 -0.005 0.000 0.970 353 D CA 1.054 55.053 54.000 -0.001 0.000 0.874 353 D CB 0.585 41.381 40.800 -0.006 0.000 0.982 353 D HN 0.804 nan 8.370 nan 0.000 0.504 354 E N -0.595 119.603 120.200 -0.004 0.000 2.390 354 E HA 0.394 4.759 4.350 0.026 0.000 0.280 354 E C -1.520 175.083 176.600 0.005 0.000 0.992 354 E CA -0.843 55.554 56.400 -0.005 0.000 0.790 354 E CB 1.822 31.522 29.700 0.000 0.000 1.248 354 E HN -0.308 nan 8.360 nan 0.000 0.447 355 V N 3.190 123.103 119.914 -0.002 0.000 2.348 355 V HA 0.261 4.396 4.120 0.026 0.000 0.270 355 V C 0.357 176.485 176.094 0.056 0.000 1.037 355 V CA -0.564 61.752 62.300 0.027 0.000 0.872 355 V CB 0.479 32.294 31.823 -0.013 0.000 1.002 355 V HN 0.611 nan 8.190 nan 0.000 0.464 356 I N 3.294 123.909 120.570 0.076 0.000 2.683 356 I HA 0.013 4.198 4.170 0.026 0.000 0.286 356 I C 0.783 176.955 176.117 0.091 0.000 1.175 356 I CA 0.576 61.922 61.300 0.077 0.000 1.429 356 I CB 0.535 38.587 38.000 0.088 0.000 1.371 356 I HN 0.611 nan 8.210 nan 0.000 0.569 357 E N 5.214 125.459 120.200 0.076 0.000 2.227 357 E HA 0.349 4.714 4.350 0.026 0.000 0.282 357 E C 0.022 176.662 176.600 0.068 0.000 1.015 357 E CA -0.541 55.908 56.400 0.082 0.000 0.823 357 E CB 1.584 31.324 29.700 0.067 0.000 1.081 357 E HN 0.745 nan 8.360 nan 0.000 0.396 358 T N 0.869 115.464 114.554 0.067 0.000 2.804 358 T HA 0.441 4.807 4.350 0.026 0.000 0.272 358 T C 1.019 175.740 174.700 0.034 0.000 0.986 358 T CA -0.723 61.405 62.100 0.046 0.000 0.999 358 T CB 0.945 69.836 68.868 0.039 0.000 1.307 358 T HN 0.414 nan 8.240 nan 0.000 0.586 359 K N -0.682 119.730 120.400 0.020 0.000 2.439 359 K HA 0.188 4.524 4.320 0.026 0.000 0.197 359 K C 0.071 176.674 176.600 0.005 0.000 1.041 359 K CA 0.223 56.517 56.287 0.012 0.000 0.970 359 K CB -0.235 32.268 32.500 0.005 0.000 0.773 359 K HN 0.289 nan 8.250 nan 0.000 0.479 360 L N 2.316 123.541 121.223 0.003 0.000 2.316 360 L HA 0.330 4.685 4.340 0.026 0.000 0.280 360 L C -2.572 174.296 176.870 -0.004 0.000 1.006 360 L CA -2.444 52.388 54.840 -0.015 0.000 0.836 360 L CB 0.960 42.998 42.059 -0.034 0.000 1.221 360 L HN -0.147 nan 8.230 nan 0.000 0.418 361 P HA 0.117 nan 4.420 nan 0.000 0.274 361 P C -1.101 176.177 177.300 -0.036 0.000 1.231 361 P CA -0.194 62.919 63.100 0.021 0.000 0.790 361 P CB 0.631 32.344 31.700 0.022 0.000 0.951 362 H N 2.636 121.635 119.070 -0.118 0.000 2.562 362 H HA 0.179 4.748 4.556 0.022 0.000 0.314 362 H C -1.596 173.524 175.328 -0.348 0.000 1.079 362 H CA -1.762 54.078 56.048 -0.348 0.000 1.349 362 H CB 1.083 30.400 29.762 -0.743 0.000 1.432 362 H HN 0.164 nan 8.280 nan 0.000 0.479 363 P HA -0.178 nan 4.420 nan 0.000 0.217 363 P C -0.277 176.872 177.300 -0.251 0.000 1.148 363 P CA 1.497 64.255 63.100 -0.571 0.000 0.834 363 P CB 0.045 31.118 31.700 -1.045 0.000 0.783 364 Y N -3.539 116.931 120.300 0.283 0.000 2.720 364 Y HA 0.401 4.969 4.550 0.029 0.000 0.268 364 Y C 0.758 176.930 175.900 0.453 0.000 1.142 364 Y CA -1.052 57.216 58.100 0.280 0.000 1.193 364 Y CB -0.617 37.990 38.460 0.245 0.000 1.176 364 Y HN -0.067 nan 8.280 nan 0.000 0.542 365 F N 0.333 120.428 119.950 0.241 0.000 2.840 365 F HA 0.812 5.350 4.527 0.019 0.000 0.382 365 F C 0.635 176.486 175.800 0.086 0.000 1.304 365 F CA -0.629 57.429 58.000 0.098 0.000 1.120 365 F CB 1.131 40.150 39.000 0.031 0.000 1.607 365 F HN 0.027 nan 8.300 nan 0.000 0.482 366 N N 0.000 118.863 118.700 0.272 0.000 1.763 366 N HA 0.000 4.755 4.740 0.026 0.000 0.220 366 N CA 0.000 53.135 53.050 0.142 0.000 0.885 366 N CB 0.000 38.549 38.487 0.104 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667