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 1mix_1_A DATA FIRST_RESID 195 DATA SEQUENCE MKFFYSDQNV DSRDPVQLNL LYVQARDDIL NGSHPVSFDK ACEFAGYQCQ DATA SEQUENCE IQFGPHNEQK HKPGFLELKD FLPKEYIKQK GERKIFMAHK NCGNMSEIEA DATA SEQUENCE KVRYVKLARS LKTYGVSFFL VKEKMKGKNK LVPRLLGITK ECVMRVDEKT DATA SEQUENCE KEVIQEWSLT NIKRWAASPK SFTLDFGDYQ DGYYSVQTTE GEQIAQLIAG DATA SEQUENCE YIDIIL 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 195 M HA 0.000 nan 4.480 nan 0.000 0.227 195 M C 0.000 176.167 176.300 -0.222 0.000 1.140 195 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 195 M CB 0.000 32.468 32.600 -0.219 0.000 1.302 196 K N 4.342 124.552 120.400 -0.316 0.000 2.253 196 K HA 0.494 4.812 4.320 -0.003 0.000 0.277 196 K C -1.372 174.908 176.600 -0.532 0.000 1.053 196 K CA -0.231 55.879 56.287 -0.296 0.000 0.892 196 K CB 1.010 33.347 32.500 -0.271 0.000 1.102 196 K HN 0.385 nan 8.250 nan 0.000 0.469 197 F N 2.493 122.265 119.950 -0.296 0.000 2.385 197 F HA 0.333 4.858 4.527 -0.002 0.000 0.336 197 F C 0.236 175.862 175.800 -0.290 0.000 1.100 197 F CA -0.408 57.382 58.000 -0.350 0.000 1.116 197 F CB 0.681 39.492 39.000 -0.316 0.000 1.166 197 F HN 0.350 nan 8.300 nan 0.000 0.511 198 F N 2.431 122.417 119.950 0.060 0.000 2.420 198 F HA 0.370 4.896 4.527 -0.003 0.000 0.342 198 F C -0.565 175.226 175.800 -0.014 0.000 1.113 198 F CA -0.961 57.078 58.000 0.065 0.000 1.059 198 F CB 0.872 39.891 39.000 0.032 0.000 1.128 198 F HN 0.296 nan 8.300 nan 0.000 0.475 199 Y N 1.419 121.872 120.300 0.256 0.000 2.323 199 Y HA 0.205 4.753 4.550 -0.003 0.000 0.331 199 Y C 0.549 176.503 175.900 0.089 0.000 1.092 199 Y CA -0.353 57.824 58.100 0.127 0.000 1.150 199 Y CB 1.648 40.131 38.460 0.039 0.000 1.200 199 Y HN 0.455 nan 8.280 nan 0.000 0.472 200 S N 1.834 117.640 115.700 0.177 0.000 2.505 200 S HA -0.012 4.456 4.470 -0.003 0.000 0.276 200 S C 0.822 175.477 174.600 0.092 0.000 1.274 200 S CA -0.523 57.742 58.200 0.109 0.000 1.053 200 S CB 0.440 63.684 63.200 0.075 0.000 0.919 200 S HN 0.854 nan 8.310 nan 0.000 0.490 201 D N 3.287 123.722 120.400 0.058 0.000 2.137 201 D HA -0.059 4.580 4.640 -0.003 0.000 0.202 201 D C 1.720 178.035 176.300 0.026 0.000 0.970 201 D CA 1.272 55.293 54.000 0.035 0.000 0.837 201 D CB 0.078 40.889 40.800 0.017 0.000 0.981 201 D HN 0.575 nan 8.370 nan 0.000 0.475 202 Q N 0.241 120.055 119.800 0.024 0.000 2.226 202 Q HA -0.072 4.267 4.340 -0.003 0.000 0.204 202 Q C 1.742 177.757 176.000 0.025 0.000 0.975 202 Q CA 0.698 56.513 55.803 0.019 0.000 0.866 202 Q CB -0.612 28.135 28.738 0.016 0.000 0.915 202 Q HN 0.433 nan 8.270 nan 0.000 0.440 203 N N -0.137 118.584 118.700 0.036 0.000 2.149 203 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 203 N C 1.345 176.877 175.510 0.037 0.000 1.019 203 N CA 1.510 54.584 53.050 0.040 0.000 0.857 203 N CB 0.212 38.732 38.487 0.056 0.000 0.997 203 N HN 0.148 nan 8.380 nan 0.000 0.426 204 V N 1.434 121.369 119.914 0.034 0.000 2.323 204 V HA -0.134 3.985 4.120 -0.003 0.000 0.244 204 V C 1.750 177.854 176.094 0.016 0.000 1.041 204 V CA 1.541 63.858 62.300 0.027 0.000 1.025 204 V CB -0.499 31.335 31.823 0.019 0.000 0.656 204 V HN 0.270 nan 8.190 nan 0.000 0.451 205 D N 0.921 121.327 120.400 0.010 0.000 2.178 205 D HA -0.118 4.520 4.640 -0.003 0.000 0.202 205 D C 2.317 178.621 176.300 0.006 0.000 0.974 205 D CA 1.781 55.783 54.000 0.004 0.000 0.841 205 D CB -0.131 40.669 40.800 0.001 0.000 0.953 205 D HN 0.613 nan 8.370 nan 0.000 0.478 206 S N 0.283 115.990 115.700 0.012 0.000 2.522 206 S HA -0.018 4.451 4.470 -0.003 0.000 0.227 206 S C 1.103 175.711 174.600 0.013 0.000 0.986 206 S CA -0.162 58.045 58.200 0.012 0.000 0.929 206 S CB 0.130 63.338 63.200 0.014 0.000 0.769 206 S HN -0.035 nan 8.310 nan 0.000 0.529 207 R N 3.088 123.598 120.500 0.016 0.000 2.698 207 R HA 0.158 4.497 4.340 -0.003 0.000 0.266 207 R C 0.088 176.395 176.300 0.013 0.000 1.026 207 R CA -0.046 56.065 56.100 0.018 0.000 1.102 207 R CB -0.228 30.087 30.300 0.025 0.000 0.978 207 R HN 0.479 nan 8.270 nan 0.000 0.436 208 D N 2.775 123.183 120.400 0.013 0.000 2.345 208 D HA 0.058 4.696 4.640 -0.003 0.000 0.247 208 D C -1.539 174.766 176.300 0.009 0.000 1.108 208 D CA -1.791 52.215 54.000 0.010 0.000 0.894 208 D CB 1.273 42.079 40.800 0.010 0.000 1.203 208 D HN 0.057 nan 8.370 nan 0.000 0.430 209 P HA -0.205 nan 4.420 nan 0.000 0.218 209 P C 1.524 178.828 177.300 0.007 0.000 1.152 209 P CA 0.849 63.950 63.100 0.001 0.000 0.857 209 P CB 0.285 31.984 31.700 -0.002 0.000 0.787 210 V N 0.414 120.333 119.914 0.010 0.000 2.307 210 V HA -0.281 3.838 4.120 -0.003 0.000 0.245 210 V C 2.633 178.738 176.094 0.020 0.000 1.045 210 V CA 2.294 64.601 62.300 0.013 0.000 1.024 210 V CB -1.562 30.267 31.823 0.010 0.000 0.651 210 V HN 0.291 nan 8.190 nan 0.000 0.449 211 Q N -0.041 119.771 119.800 0.020 0.000 2.167 211 Q HA -0.192 4.147 4.340 -0.003 0.000 0.202 211 Q C 2.225 178.248 176.000 0.038 0.000 0.970 211 Q CA 1.681 57.501 55.803 0.027 0.000 0.855 211 Q CB -0.540 28.213 28.738 0.025 0.000 0.911 211 Q HN 0.534 nan 8.270 nan 0.000 0.438 212 L N 1.931 123.175 121.223 0.034 0.000 2.056 212 L HA -0.135 4.204 4.340 -0.003 0.000 0.207 212 L C 2.080 178.993 176.870 0.072 0.000 1.078 212 L CA 2.373 57.239 54.840 0.044 0.000 0.749 212 L CB -0.826 41.244 42.059 0.018 0.000 0.901 212 L HN 0.254 nan 8.230 nan 0.000 0.433 213 N N -0.685 118.050 118.700 0.058 0.000 2.166 213 N HA -0.204 4.535 4.740 -0.003 0.000 0.186 213 N C 1.811 177.385 175.510 0.107 0.000 1.019 213 N CA 1.806 54.915 53.050 0.098 0.000 0.856 213 N CB -0.296 38.225 38.487 0.057 0.000 0.993 213 N HN 0.466 nan 8.380 nan 0.000 0.426 214 L N -0.018 121.241 121.223 0.059 0.000 2.017 214 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 214 L C 2.255 179.148 176.870 0.038 0.000 1.073 214 L CA 0.970 55.830 54.840 0.034 0.000 0.745 214 L CB -0.563 41.511 42.059 0.025 0.000 0.894 214 L HN 0.266 nan 8.230 nan 0.000 0.432 215 L N -1.516 119.749 121.223 0.070 0.000 2.046 215 L HA -0.269 4.069 4.340 -0.003 0.000 0.208 215 L C 2.692 179.624 176.870 0.103 0.000 1.077 215 L CA 1.357 56.251 54.840 0.091 0.000 0.747 215 L CB -0.768 41.356 42.059 0.110 0.000 0.896 215 L HN 0.232 nan 8.230 nan 0.000 0.432 216 Y N 0.672 120.964 120.300 -0.013 0.000 2.097 216 Y HA -0.240 4.309 4.550 -0.002 0.000 0.282 216 Y C 2.402 178.220 175.900 -0.136 0.000 1.152 216 Y CA 1.662 59.713 58.100 -0.083 0.000 1.136 216 Y CB -0.617 37.761 38.460 -0.137 0.000 0.975 216 Y HN -0.161 nan 8.280 nan 0.000 0.498 217 V N 0.911 120.612 119.914 -0.355 0.000 2.332 217 V HA -0.315 3.804 4.120 -0.003 0.000 0.248 217 V C 2.544 178.456 176.094 -0.304 0.000 1.055 217 V CA 2.252 64.292 62.300 -0.433 0.000 1.038 217 V CB -0.739 30.974 31.823 -0.184 0.000 0.651 217 V HN 0.436 nan 8.190 nan 0.000 0.450 218 Q N -0.195 119.512 119.800 -0.156 0.000 2.046 218 Q HA -0.142 4.196 4.340 -0.003 0.000 0.200 218 Q C 2.390 178.348 176.000 -0.069 0.000 0.975 218 Q CA 2.135 57.885 55.803 -0.089 0.000 0.836 218 Q CB -0.493 28.230 28.738 -0.025 0.000 0.896 218 Q HN 0.624 nan 8.270 nan 0.000 0.428 219 A N 0.927 123.739 122.820 -0.015 0.000 1.898 219 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 219 A C 2.191 179.802 177.584 0.045 0.000 1.181 219 A CA 1.560 53.663 52.037 0.111 0.000 0.620 219 A CB -0.563 18.616 19.000 0.298 0.000 0.819 219 A HN 0.328 nan 8.150 nan 0.000 0.442 220 R N -0.338 120.048 120.500 -0.189 0.000 2.073 220 R HA -0.170 4.169 4.340 -0.003 0.000 0.234 220 R C 1.406 177.589 176.300 -0.195 0.000 1.134 220 R CA 1.924 57.854 56.100 -0.283 0.000 0.952 220 R CB -0.425 29.343 30.300 -0.887 0.000 0.850 220 R HN 0.421 nan 8.270 nan 0.000 0.433 221 D N 0.719 120.987 120.400 -0.219 0.000 2.144 221 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 221 D C 1.499 177.739 176.300 -0.100 0.000 0.984 221 D CA 1.187 55.094 54.000 -0.155 0.000 0.834 221 D CB -0.387 40.325 40.800 -0.146 0.000 0.955 221 D HN 0.268 nan 8.370 nan 0.000 0.465 222 D N 0.151 120.506 120.400 -0.073 0.000 2.117 222 D HA -0.084 4.555 4.640 -0.003 0.000 0.197 222 D C 2.296 178.578 176.300 -0.031 0.000 0.987 222 D CA 0.423 54.401 54.000 -0.036 0.000 0.829 222 D CB -0.151 40.648 40.800 -0.002 0.000 0.961 222 D HN 0.283 nan 8.370 nan 0.000 0.460 223 I N 0.441 120.968 120.570 -0.072 0.000 2.202 223 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 223 I C 2.423 178.485 176.117 -0.092 0.000 1.091 223 I CA 0.612 61.822 61.300 -0.149 0.000 1.368 223 I CB -0.110 37.696 38.000 -0.324 0.000 1.058 223 I HN -0.042 nan 8.210 nan 0.000 0.410 224 L N 1.222 122.398 121.223 -0.078 0.000 2.083 224 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 224 L C 1.973 178.807 176.870 -0.060 0.000 1.083 224 L CA 1.547 56.351 54.840 -0.059 0.000 0.752 224 L CB -0.833 41.176 42.059 -0.084 0.000 0.899 224 L HN 0.502 nan 8.230 nan 0.000 0.433 225 N N -0.243 118.416 118.700 -0.068 0.000 2.398 225 N HA 0.022 4.760 4.740 -0.003 0.000 0.188 225 N C 1.229 176.700 175.510 -0.064 0.000 1.122 225 N CA 0.837 53.848 53.050 -0.064 0.000 0.866 225 N CB 0.349 38.796 38.487 -0.065 0.000 0.970 225 N HN 0.247 nan 8.380 nan 0.000 0.462 226 G N -0.784 107.977 108.800 -0.065 0.000 2.176 226 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.253 226 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.253 226 G C 1.009 175.880 174.900 -0.049 0.000 0.979 226 G CA 0.600 45.656 45.100 -0.072 0.000 0.641 226 G HN 0.537 nan 8.290 nan 0.000 0.530 227 S N -0.405 115.277 115.700 -0.029 0.000 2.382 227 S HA -0.103 4.366 4.470 -0.003 0.000 0.228 227 S C 1.013 175.667 174.600 0.090 0.000 1.027 227 S CA 1.726 59.924 58.200 -0.004 0.000 0.991 227 S CB -0.215 62.966 63.200 -0.031 0.000 0.823 227 S HN 0.879 nan 8.310 nan 0.000 0.469 228 H N 1.499 120.539 119.070 -0.052 0.000 2.691 228 H HA 0.434 4.988 4.556 -0.003 0.000 0.281 228 H C -2.993 172.285 175.328 -0.084 0.000 1.121 228 H CA -2.826 53.204 56.048 -0.030 0.000 1.254 228 H CB 0.945 30.675 29.762 -0.054 0.000 1.390 228 H HN 0.227 nan 8.280 nan 0.000 0.491 229 P HA -0.033 nan 4.420 nan 0.000 0.271 229 P C -0.797 176.422 177.300 -0.135 0.000 1.226 229 P CA -0.060 62.937 63.100 -0.173 0.000 0.765 229 P CB 1.089 32.535 31.700 -0.424 0.000 0.835 230 V N 0.340 120.219 119.914 -0.059 0.000 3.040 230 V HA 0.758 4.876 4.120 -0.003 0.000 0.312 230 V C 0.043 176.234 176.094 0.162 0.000 1.115 230 V CA -1.104 61.196 62.300 0.001 0.000 0.998 230 V CB 1.708 33.501 31.823 -0.052 0.000 1.042 230 V HN 0.543 nan 8.190 nan 0.000 0.433 231 S N 1.599 117.358 115.700 0.099 0.000 2.600 231 S HA 0.298 4.766 4.470 -0.003 0.000 0.265 231 S C 0.716 175.244 174.600 -0.121 0.000 1.325 231 S CA 0.288 58.534 58.200 0.078 0.000 1.002 231 S CB 0.400 63.617 63.200 0.029 0.000 0.921 231 S HN 1.155 nan 8.310 nan 0.000 0.554 232 F N 1.448 121.071 119.950 -0.544 0.000 2.095 232 F HA -0.090 4.435 4.527 -0.003 0.000 0.298 232 F C 1.790 177.331 175.800 -0.431 0.000 1.104 232 F CA 2.051 59.478 58.000 -0.956 0.000 1.232 232 F CB -0.877 37.700 39.000 -0.705 0.000 0.987 232 F HN 0.629 nan 8.300 nan 0.000 0.475 233 D N 0.421 120.611 120.400 -0.350 0.000 2.104 233 D HA -0.178 4.461 4.640 -0.003 0.000 0.194 233 D C 2.277 178.390 176.300 -0.312 0.000 0.994 233 D CA 1.261 55.045 54.000 -0.361 0.000 0.830 233 D CB -0.261 40.434 40.800 -0.175 0.000 0.959 233 D HN 0.224 nan 8.370 nan 0.000 0.452 234 K N 0.618 120.904 120.400 -0.189 0.000 2.057 234 K HA 0.004 4.323 4.320 -0.003 0.000 0.206 234 K C 2.073 178.686 176.600 0.021 0.000 1.050 234 K CA 0.837 57.053 56.287 -0.119 0.000 0.935 234 K CB -0.441 32.073 32.500 0.024 0.000 0.715 234 K HN 0.064 nan 8.250 nan 0.000 0.439 235 A N 0.965 123.789 122.820 0.006 0.000 1.908 235 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 235 A C 2.627 180.213 177.584 0.005 0.000 1.181 235 A CA 1.849 53.945 52.037 0.098 0.000 0.627 235 A CB -0.984 18.047 19.000 0.051 0.000 0.818 235 A HN 0.394 nan 8.150 nan 0.000 0.445 236 C N -1.141 118.002 119.300 -0.262 0.000 2.450 236 C HA -0.021 4.437 4.460 -0.003 0.000 0.279 236 C C 2.601 177.478 174.990 -0.190 0.000 1.335 236 C CA 0.991 59.847 59.018 -0.270 0.000 1.749 236 C CB -1.109 26.334 27.740 -0.495 0.000 1.963 236 C HN 0.776 nan 8.230 nan 0.000 0.501 237 E N 0.156 120.207 120.200 -0.247 0.000 2.072 237 E HA -0.175 4.174 4.350 -0.003 0.000 0.191 237 E C 1.782 178.197 176.600 -0.308 0.000 0.985 237 E CA 1.309 57.501 56.400 -0.347 0.000 0.801 237 E CB -0.191 29.255 29.700 -0.424 0.000 0.750 237 E HN 0.679 nan 8.360 nan 0.000 0.452 238 F N 0.746 120.626 119.950 -0.117 0.000 2.102 238 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 238 F C 2.494 178.435 175.800 0.236 0.000 1.105 238 F CA 1.017 58.993 58.000 -0.040 0.000 1.239 238 F CB -0.380 38.502 39.000 -0.197 0.000 0.991 238 F HN 0.120 nan 8.300 nan 0.000 0.474 239 A N 0.302 123.339 122.820 0.362 0.000 1.978 239 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 239 A C 2.485 180.221 177.584 0.254 0.000 1.170 239 A CA 1.777 54.042 52.037 0.380 0.000 0.636 239 A CB -1.622 17.539 19.000 0.268 0.000 0.810 239 A HN 0.431 nan 8.150 nan 0.000 0.448 240 G N -1.621 107.216 108.800 0.063 0.000 2.418 240 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.217 240 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.217 240 G C 1.491 176.418 174.900 0.045 0.000 1.158 240 G CA 1.136 46.223 45.100 -0.022 0.000 0.771 240 G HN 0.632 nan 8.290 nan 0.000 0.545 241 Y N 0.056 120.474 120.300 0.196 0.000 2.242 241 Y HA -0.100 4.449 4.550 -0.003 0.000 0.291 241 Y C 3.121 179.158 175.900 0.227 0.000 1.137 241 Y CA 1.262 59.497 58.100 0.225 0.000 1.181 241 Y CB -0.029 38.633 38.460 0.338 0.000 0.989 241 Y HN 0.204 nan 8.280 nan 0.000 0.527 242 Q N -0.433 119.673 119.800 0.511 0.000 2.124 242 Q HA -0.218 4.121 4.340 -0.003 0.000 0.202 242 Q C 2.240 178.395 176.000 0.258 0.000 0.977 242 Q CA 1.659 57.700 55.803 0.398 0.000 0.850 242 Q CB -0.253 28.782 28.738 0.496 0.000 0.901 242 Q HN 0.533 nan 8.270 nan 0.000 0.429 243 C N 0.164 119.567 119.300 0.171 0.000 2.453 243 C HA -0.130 4.329 4.460 -0.003 0.000 0.277 243 C C 2.654 177.488 174.990 -0.260 0.000 1.262 243 C CA 1.095 60.025 59.018 -0.146 0.000 1.718 243 C CB -0.810 26.581 27.740 -0.582 0.000 2.031 243 C HN 0.615 nan 8.230 nan 0.000 0.480 244 Q N 0.825 120.556 119.800 -0.115 0.000 2.135 244 Q HA -0.109 4.229 4.340 -0.003 0.000 0.204 244 Q C 1.793 177.851 176.000 0.097 0.000 0.981 244 Q CA 1.817 57.726 55.803 0.177 0.000 0.856 244 Q CB -0.361 28.545 28.738 0.280 0.000 0.902 244 Q HN 0.684 nan 8.270 nan 0.000 0.425 245 I N -0.236 120.344 120.570 0.016 0.000 2.252 245 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 245 I C 2.180 178.235 176.117 -0.103 0.000 1.102 245 I CA 1.314 62.572 61.300 -0.070 0.000 1.385 245 I CB -0.197 37.697 38.000 -0.177 0.000 1.064 245 I HN 0.311 nan 8.210 nan 0.000 0.414 246 Q N -0.470 119.197 119.800 -0.223 0.000 2.302 246 Q HA 0.036 4.374 4.340 -0.003 0.000 0.202 246 Q C 1.413 177.172 176.000 -0.402 0.000 0.936 246 Q CA 1.077 56.631 55.803 -0.414 0.000 0.886 246 Q CB 0.305 28.620 28.738 -0.705 0.000 0.986 246 Q HN 0.506 nan 8.270 nan 0.000 0.487 247 F N -0.719 119.326 119.950 0.158 0.000 2.746 247 F HA 0.361 4.886 4.527 -0.003 0.000 0.313 247 F C 1.171 177.100 175.800 0.215 0.000 1.095 247 F CA -0.037 58.082 58.000 0.199 0.000 1.224 247 F CB 1.075 40.179 39.000 0.174 0.000 1.060 247 F HN 0.061 nan 8.300 nan 0.000 0.584 248 G N 0.984 109.977 108.800 0.322 0.000 2.660 248 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.215 248 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.215 248 G C -2.903 172.223 174.900 0.376 0.000 1.345 248 G CA -1.444 43.819 45.100 0.270 0.000 0.877 248 G HN -0.060 nan 8.290 nan 0.000 0.549 249 P HA 0.090 nan 4.420 nan 0.000 0.265 249 P C 0.263 177.618 177.300 0.092 0.000 1.187 249 P CA 0.112 63.307 63.100 0.159 0.000 0.766 249 P CB 0.211 31.955 31.700 0.072 0.000 0.820 250 H N 3.593 122.437 119.070 -0.377 0.000 3.034 250 H HA -0.006 4.549 4.556 -0.003 0.000 0.324 250 H C -0.210 175.007 175.328 -0.184 0.000 1.015 250 H CA 0.638 56.358 56.048 -0.547 0.000 1.429 250 H CB 0.213 29.511 29.762 -0.773 0.000 1.429 250 H HN 0.251 nan 8.280 nan 0.000 0.585 251 N N 4.296 122.634 118.700 -0.604 0.000 2.573 251 N HA 0.031 4.769 4.740 -0.003 0.000 0.262 251 N C 0.110 175.080 175.510 -0.901 0.000 1.029 251 N CA -0.493 52.134 53.050 -0.705 0.000 0.882 251 N CB 0.966 39.013 38.487 -0.734 0.000 1.204 251 N HN 0.596 nan 8.380 nan 0.000 0.519 252 E N 1.543 121.387 120.200 -0.593 0.000 2.160 252 E HA -0.189 4.160 4.350 -0.003 0.000 0.195 252 E C 1.004 177.370 176.600 -0.390 0.000 0.991 252 E CA 1.497 57.636 56.400 -0.435 0.000 0.810 252 E CB 0.119 29.698 29.700 -0.201 0.000 0.742 252 E HN 0.697 nan 8.360 nan 0.000 0.466 253 Q N -0.071 119.503 119.800 -0.376 0.000 2.291 253 Q HA -0.056 4.283 4.340 -0.003 0.000 0.205 253 Q C 1.472 177.252 176.000 -0.367 0.000 0.970 253 Q CA 0.974 56.596 55.803 -0.301 0.000 0.876 253 Q CB 0.125 28.717 28.738 -0.244 0.000 0.935 253 Q HN 0.194 nan 8.270 nan 0.000 0.455 254 K N -0.829 119.211 120.400 -0.600 0.000 2.443 254 K HA 0.102 4.421 4.320 -0.003 0.000 0.200 254 K C 0.089 176.165 176.600 -0.873 0.000 1.278 254 K CA 0.088 55.967 56.287 -0.680 0.000 0.925 254 K CB 0.589 32.618 32.500 -0.784 0.000 1.225 254 K HN 0.222 nan 8.250 nan 0.000 0.514 255 H N 2.134 120.639 119.070 -0.942 0.000 2.799 255 H HA 0.161 4.716 4.556 -0.003 0.000 0.225 255 H C -0.636 174.239 175.328 -0.754 0.000 1.904 255 H CA -0.263 55.110 56.048 -1.126 0.000 1.344 255 H CB -0.031 28.940 29.762 -1.319 0.000 1.744 255 H HN -0.080 nan 8.280 nan 0.000 0.542 256 K N 1.625 121.921 120.400 -0.175 0.000 2.132 256 K HA 0.290 4.608 4.320 -0.003 0.000 0.241 256 K C -2.545 174.271 176.600 0.359 0.000 1.000 256 K CA -2.232 54.083 56.287 0.047 0.000 0.911 256 K CB 0.536 33.041 32.500 0.008 0.000 1.093 256 K HN 0.126 nan 8.250 nan 0.000 0.460 257 P HA -0.061 nan 4.420 nan 0.000 0.261 257 P C 0.280 177.715 177.300 0.224 0.000 1.183 257 P CA 1.171 64.442 63.100 0.284 0.000 0.761 257 P CB 0.302 32.104 31.700 0.170 0.000 0.785 258 G N 2.686 111.606 108.800 0.201 0.000 2.176 258 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.232 258 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.232 258 G C 0.641 175.646 174.900 0.177 0.000 0.986 258 G CA 0.097 45.281 45.100 0.141 0.000 0.643 258 G HN 0.513 nan 8.290 nan 0.000 0.522 259 F N 1.144 121.181 119.950 0.145 0.000 2.206 259 F HA 0.429 4.954 4.527 -0.002 0.000 0.298 259 F C 1.297 177.146 175.800 0.083 0.000 1.090 259 F CA 0.660 58.734 58.000 0.124 0.000 1.323 259 F CB 0.024 39.134 39.000 0.183 0.000 1.028 259 F HN 0.136 nan 8.300 nan 0.000 0.492 260 L N 1.665 122.864 121.223 -0.039 0.000 2.371 260 L HA 0.166 4.505 4.340 -0.003 0.000 0.272 260 L C 0.180 177.005 176.870 -0.075 0.000 1.124 260 L CA -0.211 54.514 54.840 -0.191 0.000 0.816 260 L CB 0.751 42.673 42.059 -0.227 0.000 1.129 260 L HN -0.007 nan 8.230 nan 0.000 0.448 261 E N 3.306 123.524 120.200 0.030 0.000 1.963 261 E HA 0.118 4.466 4.350 -0.003 0.000 0.274 261 E C 0.847 177.567 176.600 0.199 0.000 1.061 261 E CA -0.227 56.224 56.400 0.086 0.000 0.847 261 E CB 0.862 30.615 29.700 0.089 0.000 1.083 261 E HN 0.582 nan 8.360 nan 0.000 0.402 262 L N 3.393 124.695 121.223 0.132 0.000 2.189 262 L HA -0.277 4.062 4.340 -0.003 0.000 0.214 262 L C 2.426 179.403 176.870 0.178 0.000 1.097 262 L CA 1.518 56.459 54.840 0.169 0.000 0.764 262 L CB -0.599 41.520 42.059 0.101 0.000 0.900 262 L HN 0.448 nan 8.230 nan 0.000 0.436 263 K N -0.514 119.955 120.400 0.115 0.000 2.211 263 K HA -0.190 4.128 4.320 -0.003 0.000 0.204 263 K C 1.070 177.694 176.600 0.038 0.000 1.047 263 K CA 1.811 58.137 56.287 0.066 0.000 0.935 263 K CB -0.217 32.304 32.500 0.035 0.000 0.728 263 K HN 0.305 nan 8.250 nan 0.000 0.452 264 D N -0.647 119.783 120.400 0.050 0.000 2.350 264 D HA 0.031 4.669 4.640 -0.003 0.000 0.213 264 D C 0.702 176.780 176.300 -0.369 0.000 1.031 264 D CA 0.588 54.499 54.000 -0.147 0.000 0.861 264 D CB 0.189 40.865 40.800 -0.206 0.000 0.926 264 D HN 0.284 nan 8.370 nan 0.000 0.520 265 F N -0.013 119.967 119.950 0.051 0.000 2.746 265 F HA 0.307 4.833 4.527 -0.002 0.000 0.313 265 F C 0.717 176.571 175.800 0.090 0.000 1.095 265 F CA 0.022 58.068 58.000 0.076 0.000 1.224 265 F CB 1.067 40.117 39.000 0.084 0.000 1.060 265 F HN -0.273 nan 8.300 nan 0.000 0.584 266 L N 0.762 122.116 121.223 0.218 0.000 2.393 266 L HA 0.485 4.823 4.340 -0.003 0.000 0.260 266 L C -2.476 174.481 176.870 0.146 0.000 1.002 266 L CA -2.188 52.779 54.840 0.212 0.000 0.818 266 L CB 2.497 44.714 42.059 0.263 0.000 1.369 266 L HN -0.342 nan 8.230 nan 0.000 0.412 267 P HA 0.124 nan 4.420 nan 0.000 0.271 267 P C -0.219 177.079 177.300 -0.004 0.000 1.218 267 P CA -0.339 62.783 63.100 0.036 0.000 0.780 267 P CB 0.961 32.661 31.700 0.000 0.000 0.901 268 K N 1.448 121.817 120.400 -0.051 0.000 2.089 268 K HA -0.213 4.105 4.320 -0.003 0.000 0.210 268 K C 1.775 178.313 176.600 -0.103 0.000 1.048 268 K CA 1.885 58.138 56.287 -0.056 0.000 0.926 268 K CB -0.156 32.306 32.500 -0.063 0.000 0.714 268 K HN 0.628 nan 8.250 nan 0.000 0.448 269 E N 0.273 120.327 120.200 -0.243 0.000 2.463 269 E HA -0.201 4.147 4.350 -0.003 0.000 0.201 269 E C 0.733 177.135 176.600 -0.330 0.000 1.045 269 E CA 1.270 57.466 56.400 -0.340 0.000 0.872 269 E CB -0.080 29.326 29.700 -0.489 0.000 0.797 269 E HN 0.602 nan 8.360 nan 0.000 0.538 270 Y N -0.244 120.077 120.300 0.036 0.000 2.481 270 Y HA 0.321 4.869 4.550 -0.002 0.000 0.247 270 Y C 2.033 177.977 175.900 0.074 0.000 1.151 270 Y CA -0.629 57.512 58.100 0.068 0.000 1.238 270 Y CB 0.405 39.029 38.460 0.273 0.000 1.179 270 Y HN -0.089 nan 8.280 nan 0.000 0.524 271 I N 0.450 121.117 120.570 0.162 0.000 2.335 271 I HA -0.304 3.864 4.170 -0.003 0.000 0.251 271 I C 2.114 178.277 176.117 0.076 0.000 1.129 271 I CA 1.645 63.015 61.300 0.117 0.000 1.402 271 I CB -0.138 37.902 38.000 0.067 0.000 1.069 271 I HN 0.182 nan 8.210 nan 0.000 0.424 272 K N 0.397 120.822 120.400 0.040 0.000 2.186 272 K HA -0.066 4.253 4.320 -0.003 0.000 0.202 272 K C 1.802 178.391 176.600 -0.019 0.000 1.052 272 K CA 0.642 56.932 56.287 0.006 0.000 0.965 272 K CB 0.074 32.565 32.500 -0.015 0.000 0.746 272 K HN 0.400 nan 8.250 nan 0.000 0.457 273 Q N 1.067 120.831 119.800 -0.060 0.000 2.541 273 Q HA -0.029 4.309 4.340 -0.003 0.000 0.215 273 Q C -0.728 175.239 176.000 -0.055 0.000 0.977 273 Q CA 0.370 56.058 55.803 -0.192 0.000 0.934 273 Q CB -0.090 28.263 28.738 -0.642 0.000 0.988 273 Q HN 0.093 nan 8.270 nan 0.000 0.521 274 K N 0.236 120.664 120.400 0.047 0.000 5.163 274 K HA -0.189 4.130 4.320 -0.003 0.000 0.320 274 K C 0.404 177.102 176.600 0.164 0.000 0.822 274 K CA 0.365 56.702 56.287 0.084 0.000 0.981 274 K CB -1.347 31.177 32.500 0.040 0.000 1.877 274 K HN 0.497 nan 8.250 nan 0.000 0.400 275 G N 1.303 110.257 108.800 0.258 0.000 3.523 275 G HA2 -0.034 3.925 3.960 -0.003 0.000 0.270 275 G HA3 -0.034 3.925 3.960 -0.003 0.000 0.270 275 G C 0.944 175.832 174.900 -0.020 0.000 1.134 275 G CA 0.030 45.281 45.100 0.251 0.000 0.825 275 G HN 0.651 nan 8.290 nan 0.000 0.534 276 E N 0.699 120.851 120.200 -0.080 0.000 2.118 276 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 276 E C 2.287 178.705 176.600 -0.304 0.000 0.992 276 E CA 0.829 57.048 56.400 -0.303 0.000 0.804 276 E CB -0.068 29.438 29.700 -0.323 0.000 0.741 276 E HN 0.463 nan 8.360 nan 0.000 0.458 277 R N 0.655 121.096 120.500 -0.099 0.000 2.080 277 R HA -0.183 4.156 4.340 -0.003 0.000 0.236 277 R C 2.210 178.496 176.300 -0.023 0.000 1.137 277 R CA 2.061 58.158 56.100 -0.005 0.000 0.943 277 R CB -0.038 30.279 30.300 0.029 0.000 0.846 277 R HN 0.067 nan 8.270 nan 0.000 0.431 278 K N 0.119 120.478 120.400 -0.069 0.000 2.057 278 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 278 K C 2.150 178.673 176.600 -0.129 0.000 1.049 278 K CA 1.680 57.897 56.287 -0.118 0.000 0.931 278 K CB -0.172 32.200 32.500 -0.213 0.000 0.714 278 K HN 0.250 nan 8.250 nan 0.000 0.440 279 I N 0.299 120.774 120.570 -0.158 0.000 2.179 279 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 279 I C 2.104 178.239 176.117 0.031 0.000 1.088 279 I CA 1.566 62.789 61.300 -0.129 0.000 1.357 279 I CB -0.318 37.551 38.000 -0.219 0.000 1.051 279 I HN 0.125 nan 8.210 nan 0.000 0.409 280 F N -0.065 119.858 119.950 -0.044 0.000 2.234 280 F HA -0.234 4.292 4.527 -0.003 0.000 0.299 280 F C 2.659 178.309 175.800 -0.249 0.000 1.087 280 F CA 0.616 58.570 58.000 -0.078 0.000 1.340 280 F CB -0.101 38.901 39.000 0.003 0.000 1.031 280 F HN 0.076 nan 8.300 nan 0.000 0.500 281 M N -0.075 119.534 119.600 0.016 0.000 2.200 281 M HA -0.141 4.338 4.480 -0.003 0.000 0.265 281 M C 2.352 178.590 176.300 -0.102 0.000 1.066 281 M CA 1.627 56.879 55.300 -0.080 0.000 1.127 281 M CB -0.123 32.441 32.600 -0.061 0.000 1.379 281 M HN 0.124 nan 8.290 nan 0.000 0.420 282 A N -1.187 121.580 122.820 -0.088 0.000 1.930 282 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 282 A C 1.929 179.475 177.584 -0.063 0.000 1.175 282 A CA 1.740 53.696 52.037 -0.135 0.000 0.627 282 A CB -1.220 17.657 19.000 -0.206 0.000 0.815 282 A HN 0.741 nan 8.150 nan 0.000 0.443 283 H N -0.521 118.490 119.070 -0.099 0.000 2.321 283 H HA -0.123 4.432 4.556 -0.002 0.000 0.300 283 H C 2.214 177.503 175.328 -0.065 0.000 1.087 283 H CA 1.661 57.696 56.048 -0.021 0.000 1.319 283 H CB 0.007 29.840 29.762 0.119 0.000 1.379 283 H HN 0.478 nan 8.280 nan 0.000 0.501 284 K N 0.227 120.467 120.400 -0.267 0.000 2.097 284 K HA -0.121 4.197 4.320 -0.003 0.000 0.206 284 K C 1.730 178.259 176.600 -0.119 0.000 1.049 284 K CA 1.365 57.472 56.287 -0.300 0.000 0.933 284 K CB 0.119 32.375 32.500 -0.406 0.000 0.717 284 K HN 0.326 nan 8.250 nan 0.000 0.442 285 N N 0.501 119.143 118.700 -0.095 0.000 2.443 285 N HA -0.132 4.606 4.740 -0.003 0.000 0.184 285 N C 1.356 176.857 175.510 -0.016 0.000 1.037 285 N CA 0.821 53.834 53.050 -0.061 0.000 0.896 285 N CB -0.444 37.994 38.487 -0.082 0.000 0.959 285 N HN 0.273 nan 8.380 nan 0.000 0.442 286 C N 0.002 119.313 119.300 0.020 0.000 2.472 286 C HA 0.171 4.630 4.460 -0.003 0.000 0.278 286 C C 1.910 176.947 174.990 0.079 0.000 1.447 286 C CA 0.266 59.341 59.018 0.095 0.000 1.773 286 C CB -1.482 26.374 27.740 0.193 0.000 1.793 286 C HN 0.611 nan 8.230 nan 0.000 0.544 287 G N 1.522 110.344 108.800 0.037 0.000 2.622 287 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.307 287 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.307 287 G C 0.384 175.313 174.900 0.047 0.000 1.226 287 G CA 0.686 45.802 45.100 0.027 0.000 0.997 287 G HN 0.470 nan 8.290 nan 0.000 0.551 288 N N 1.100 119.826 118.700 0.043 0.000 2.320 288 N HA 0.158 4.896 4.740 -0.003 0.000 0.237 288 N C 0.963 176.508 175.510 0.058 0.000 1.129 288 N CA 0.126 53.205 53.050 0.049 0.000 0.854 288 N CB 0.241 38.746 38.487 0.030 0.000 1.083 288 N HN 0.619 nan 8.380 nan 0.000 0.504 289 M N 1.826 121.470 119.600 0.075 0.000 2.248 289 M HA -0.064 4.414 4.480 -0.003 0.000 0.343 289 M C 0.707 177.048 176.300 0.067 0.000 1.243 289 M CA 0.280 55.625 55.300 0.075 0.000 1.025 289 M CB 0.513 33.182 32.600 0.114 0.000 1.759 289 M HN 0.157 nan 8.290 nan 0.000 0.452 290 S N 2.913 118.637 115.700 0.039 0.000 2.600 290 S HA 0.061 4.530 4.470 -0.003 0.000 0.265 290 S C 0.782 175.388 174.600 0.011 0.000 1.325 290 S CA -0.121 58.094 58.200 0.025 0.000 1.002 290 S CB 1.206 64.411 63.200 0.009 0.000 0.921 290 S HN 0.920 nan 8.310 nan 0.000 0.554 291 E N 0.361 120.558 120.200 -0.004 0.000 2.110 291 E HA -0.155 4.194 4.350 -0.003 0.000 0.193 291 E C 1.509 178.055 176.600 -0.089 0.000 0.988 291 E CA 1.110 57.484 56.400 -0.044 0.000 0.804 291 E CB -0.097 29.576 29.700 -0.045 0.000 0.745 291 E HN 0.719 nan 8.360 nan 0.000 0.458 292 I N 1.366 121.899 120.570 -0.062 0.000 2.202 292 I HA -0.220 3.949 4.170 -0.003 0.000 0.242 292 I C 2.460 178.532 176.117 -0.075 0.000 1.091 292 I CA 1.433 62.691 61.300 -0.070 0.000 1.368 292 I CB -1.115 36.861 38.000 -0.039 0.000 1.058 292 I HN 0.313 nan 8.210 nan 0.000 0.410 293 E N 0.836 121.005 120.200 -0.051 0.000 2.110 293 E HA -0.199 4.150 4.350 -0.003 0.000 0.193 293 E C 2.243 178.785 176.600 -0.096 0.000 0.988 293 E CA 1.285 57.653 56.400 -0.053 0.000 0.804 293 E CB 0.123 29.812 29.700 -0.018 0.000 0.745 293 E HN 0.442 nan 8.360 nan 0.000 0.458 294 A N 1.095 123.864 122.820 -0.085 0.000 1.930 294 A HA -0.162 4.157 4.320 -0.003 0.000 0.217 294 A C 1.982 179.428 177.584 -0.228 0.000 1.175 294 A CA 1.393 53.359 52.037 -0.118 0.000 0.627 294 A CB -0.231 18.786 19.000 0.029 0.000 0.815 294 A HN 0.111 nan 8.150 nan 0.000 0.443 295 K N -0.427 119.821 120.400 -0.253 0.000 2.148 295 K HA -0.022 4.297 4.320 -0.003 0.000 0.204 295 K C 1.830 178.372 176.600 -0.096 0.000 1.050 295 K CA 1.188 57.288 56.287 -0.311 0.000 0.942 295 K CB -0.254 32.008 32.500 -0.396 0.000 0.724 295 K HN 0.296 nan 8.250 nan 0.000 0.446 296 V N 1.323 121.174 119.914 -0.106 0.000 2.295 296 V HA -0.241 3.878 4.120 -0.003 0.000 0.246 296 V C 2.186 178.221 176.094 -0.098 0.000 1.049 296 V CA 1.680 63.942 62.300 -0.065 0.000 1.024 296 V CB -0.403 31.382 31.823 -0.062 0.000 0.648 296 V HN 0.263 nan 8.190 nan 0.000 0.447 297 R N -1.523 118.836 120.500 -0.234 0.000 2.120 297 R HA -0.170 4.169 4.340 -0.003 0.000 0.234 297 R C 2.279 178.357 176.300 -0.370 0.000 1.123 297 R CA 1.802 57.672 56.100 -0.384 0.000 0.975 297 R CB -0.444 29.426 30.300 -0.717 0.000 0.866 297 R HN 0.636 nan 8.270 nan 0.000 0.446 298 Y N 0.686 120.744 120.300 -0.404 0.000 2.114 298 Y HA -0.266 4.282 4.550 -0.003 0.000 0.284 298 Y C 2.156 178.170 175.900 0.189 0.000 1.143 298 Y CA 1.515 59.623 58.100 0.013 0.000 1.135 298 Y CB -0.050 38.546 38.460 0.227 0.000 0.980 298 Y HN -0.216 nan 8.280 nan 0.000 0.499 299 V N 0.657 120.796 119.914 0.375 0.000 2.343 299 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 299 V C 2.101 178.243 176.094 0.079 0.000 1.051 299 V CA 2.260 64.718 62.300 0.263 0.000 1.036 299 V CB -0.547 31.382 31.823 0.177 0.000 0.654 299 V HN 0.362 nan 8.190 nan 0.000 0.451 300 K N -0.372 120.035 120.400 0.011 0.000 2.097 300 K HA -0.150 4.169 4.320 -0.003 0.000 0.205 300 K C 2.102 178.664 176.600 -0.064 0.000 1.050 300 K CA 1.232 57.486 56.287 -0.054 0.000 0.938 300 K CB -0.363 32.105 32.500 -0.054 0.000 0.718 300 K HN 0.270 nan 8.250 nan 0.000 0.442 301 L N 1.293 122.490 121.223 -0.044 0.000 2.046 301 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 301 L C 2.212 179.143 176.870 0.100 0.000 1.077 301 L CA 1.765 56.559 54.840 -0.076 0.000 0.747 301 L CB -0.668 41.203 42.059 -0.314 0.000 0.896 301 L HN 0.120 nan 8.230 nan 0.000 0.432 302 A N -0.476 122.519 122.820 0.292 0.000 1.902 302 A HA -0.202 4.117 4.320 -0.003 0.000 0.217 302 A C 2.389 180.021 177.584 0.080 0.000 1.181 302 A CA 1.707 53.987 52.037 0.405 0.000 0.623 302 A CB -0.536 18.709 19.000 0.407 0.000 0.818 302 A HN 0.509 nan 8.150 nan 0.000 0.443 303 R N 0.226 120.514 120.500 -0.355 0.000 2.235 303 R HA -0.059 4.279 4.340 -0.003 0.000 0.213 303 R C 2.273 178.203 176.300 -0.617 0.000 1.059 303 R CA 1.193 56.736 56.100 -0.929 0.000 0.997 303 R CB -0.241 29.502 30.300 -0.928 0.000 0.884 303 R HN 0.714 nan 8.270 nan 0.000 0.462 304 S N 0.223 115.780 115.700 -0.240 0.000 2.489 304 S HA 0.044 4.512 4.470 -0.003 0.000 0.228 304 S C 0.909 175.499 174.600 -0.017 0.000 0.995 304 S CA 0.091 58.224 58.200 -0.111 0.000 0.934 304 S CB -0.072 63.098 63.200 -0.051 0.000 0.771 304 S HN 0.088 nan 8.310 nan 0.000 0.522 305 L N 1.674 122.932 121.223 0.059 0.000 2.371 305 L HA 0.356 4.695 4.340 -0.003 0.000 0.272 305 L C 1.356 178.332 176.870 0.176 0.000 1.124 305 L CA -0.569 54.368 54.840 0.161 0.000 0.816 305 L CB 0.693 42.932 42.059 0.300 0.000 1.129 305 L HN 0.069 nan 8.230 nan 0.000 0.448 306 K N 0.398 120.900 120.400 0.170 0.000 2.362 306 K HA -0.102 4.217 4.320 -0.003 0.000 0.200 306 K C 1.618 178.347 176.600 0.215 0.000 1.046 306 K CA 1.516 57.906 56.287 0.172 0.000 0.952 306 K CB -0.089 32.495 32.500 0.140 0.000 0.753 306 K HN 0.822 nan 8.250 nan 0.000 0.466 307 T N -2.253 112.477 114.554 0.294 0.000 3.088 307 T HA -0.076 4.273 4.350 -0.003 0.000 0.259 307 T C 0.554 175.327 174.700 0.122 0.000 1.122 307 T CA -0.262 62.068 62.100 0.383 0.000 1.095 307 T CB -0.372 68.797 68.868 0.503 0.000 0.930 307 T HN 0.109 nan 8.240 nan 0.000 0.508 308 Y N 2.721 122.961 120.300 -0.099 0.000 2.620 308 Y HA 0.354 4.903 4.550 -0.002 0.000 0.330 308 Y C 1.397 177.168 175.900 -0.215 0.000 1.186 308 Y CA 0.576 58.446 58.100 -0.383 0.000 1.467 308 Y CB -0.167 38.152 38.460 -0.235 0.000 1.262 308 Y HN 0.418 nan 8.280 nan 0.000 0.550 309 G N 3.704 111.919 108.800 -0.976 0.000 2.179 309 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.257 309 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.257 309 G C -0.763 173.948 174.900 -0.316 0.000 1.010 309 G CA 0.235 44.971 45.100 -0.607 0.000 0.736 309 G HN 0.730 nan 8.290 nan 0.000 0.513 310 V N 0.540 120.275 119.914 -0.297 0.000 2.435 310 V HA 0.626 4.744 4.120 -0.003 0.000 0.290 310 V C 0.593 176.448 176.094 -0.399 0.000 1.030 310 V CA -0.419 61.667 62.300 -0.356 0.000 0.881 310 V CB 1.948 33.475 31.823 -0.493 0.000 0.983 310 V HN 0.310 nan 8.190 nan 0.000 0.445 311 S N 4.897 120.384 115.700 -0.355 0.000 2.439 311 S HA 0.619 5.087 4.470 -0.003 0.000 0.282 311 S C -0.601 173.753 174.600 -0.410 0.000 1.170 311 S CA -0.169 57.863 58.200 -0.279 0.000 1.054 311 S CB 0.025 63.154 63.200 -0.117 0.000 0.956 311 S HN 0.447 nan 8.310 nan 0.000 0.490 312 F N 2.270 122.073 119.950 -0.245 0.000 2.470 312 F HA 0.663 5.188 4.527 -0.003 0.000 0.329 312 F C -0.274 175.243 175.800 -0.471 0.000 1.072 312 F CA -0.849 57.051 58.000 -0.167 0.000 0.989 312 F CB 1.188 40.147 39.000 -0.068 0.000 1.193 312 F HN 0.405 nan 8.300 nan 0.000 0.481 313 F N 2.410 122.494 119.950 0.223 0.000 2.569 313 F HA 0.425 4.950 4.527 -0.003 0.000 0.312 313 F C -0.855 175.025 175.800 0.134 0.000 1.109 313 F CA -0.966 57.099 58.000 0.110 0.000 0.919 313 F CB 1.617 40.628 39.000 0.018 0.000 1.211 313 F HN 0.094 nan 8.300 nan 0.000 0.446 314 L N 5.624 126.988 121.223 0.235 0.000 2.283 314 L HA 0.692 5.030 4.340 -0.003 0.000 0.287 314 L C -0.410 176.561 176.870 0.168 0.000 1.073 314 L CA -0.342 54.598 54.840 0.166 0.000 0.822 314 L CB 0.280 42.392 42.059 0.088 0.000 1.186 314 L HN 0.466 nan 8.230 nan 0.000 0.436 315 V N 2.389 122.409 119.914 0.177 0.000 3.158 315 V HA 0.714 4.832 4.120 -0.003 0.000 0.315 315 V C -0.609 175.560 176.094 0.125 0.000 1.148 315 V CA -1.065 61.324 62.300 0.149 0.000 1.042 315 V CB 2.006 33.934 31.823 0.175 0.000 1.101 315 V HN 0.681 nan 8.190 nan 0.000 0.448 316 K N 0.957 121.414 120.400 0.096 0.000 2.376 316 K HA 0.561 4.879 4.320 -0.003 0.000 0.257 316 K C -1.004 175.637 176.600 0.068 0.000 0.939 316 K CA -0.386 55.950 56.287 0.080 0.000 0.809 316 K CB 2.261 34.796 32.500 0.058 0.000 1.121 316 K HN 0.796 nan 8.250 nan 0.000 0.425 317 E N 2.086 122.338 120.200 0.088 0.000 2.231 317 E HA 0.166 4.514 4.350 -0.003 0.000 0.277 317 E C -0.838 175.799 176.600 0.063 0.000 0.999 317 E CA -0.632 55.815 56.400 0.079 0.000 0.827 317 E CB 1.712 31.504 29.700 0.154 0.000 1.101 317 E HN 0.216 nan 8.360 nan 0.000 0.393 318 K N 3.366 123.793 120.400 0.045 0.000 2.213 318 K HA 0.265 4.584 4.320 -0.003 0.000 0.270 318 K C -0.758 175.874 176.600 0.054 0.000 1.002 318 K CA -0.634 55.679 56.287 0.043 0.000 0.868 318 K CB 0.669 33.186 32.500 0.027 0.000 1.093 318 K HN 0.362 nan 8.250 nan 0.000 0.454 319 M N 3.738 123.369 119.600 0.052 0.000 2.144 319 M HA 0.211 4.689 4.480 -0.003 0.000 0.356 319 M C -0.173 176.152 176.300 0.042 0.000 1.217 319 M CA -0.370 54.962 55.300 0.054 0.000 1.087 319 M CB 0.985 33.617 32.600 0.052 0.000 1.609 319 M HN 0.506 nan 8.290 nan 0.000 0.467 320 K N 1.698 122.123 120.400 0.043 0.000 2.476 320 K HA 0.038 4.356 4.320 -0.003 0.000 0.273 320 K C 0.802 177.419 176.600 0.028 0.000 1.056 320 K CA 0.919 57.225 56.287 0.033 0.000 1.150 320 K CB -0.185 32.334 32.500 0.033 0.000 0.838 320 K HN 1.005 nan 8.250 nan 0.000 0.486 321 G N 3.555 112.369 108.800 0.023 0.000 2.363 321 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.286 321 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.286 321 G C -0.354 174.559 174.900 0.021 0.000 0.975 321 G CA 0.708 45.820 45.100 0.019 0.000 1.309 321 G HN 0.591 nan 8.290 nan 0.000 0.491 322 K N 0.830 121.243 120.400 0.022 0.000 2.618 322 K HA 0.146 4.465 4.320 -0.003 0.000 0.322 322 K C 1.025 177.638 176.600 0.023 0.000 1.267 322 K CA -0.316 55.985 56.287 0.023 0.000 1.083 322 K CB -0.144 32.372 32.500 0.027 0.000 1.386 322 K HN 0.121 nan 8.250 nan 0.000 0.509 323 N N 2.570 121.281 118.700 0.019 0.000 2.322 323 N HA -0.174 4.564 4.740 -0.003 0.000 0.189 323 N C -0.325 175.197 175.510 0.020 0.000 1.012 323 N CA 1.272 54.333 53.050 0.018 0.000 0.880 323 N CB 0.301 38.797 38.487 0.015 0.000 0.967 323 N HN 0.446 nan 8.380 nan 0.000 0.439 324 K N 1.004 121.417 120.400 0.022 0.000 2.262 324 K HA 0.250 4.569 4.320 -0.003 0.000 0.282 324 K C -0.101 176.517 176.600 0.030 0.000 1.066 324 K CA -0.443 55.858 56.287 0.024 0.000 0.901 324 K CB 0.877 33.390 32.500 0.022 0.000 1.089 324 K HN 0.051 nan 8.250 nan 0.000 0.476 325 L N 2.824 124.067 121.223 0.032 0.000 2.476 325 L HA 0.228 4.566 4.340 -0.003 0.000 0.255 325 L C -0.192 176.705 176.870 0.046 0.000 1.218 325 L CA -0.748 54.116 54.840 0.040 0.000 0.819 325 L CB 0.740 42.822 42.059 0.038 0.000 1.119 325 L HN 0.284 nan 8.230 nan 0.000 0.485 326 V N 1.315 121.264 119.914 0.059 0.000 2.376 326 V HA 0.295 4.413 4.120 -0.003 0.000 0.287 326 V C -2.256 173.885 176.094 0.080 0.000 1.015 326 V CA -1.642 60.698 62.300 0.067 0.000 0.834 326 V CB 1.447 33.316 31.823 0.077 0.000 1.001 326 V HN 0.576 nan 8.190 nan 0.000 0.428 327 P HA 0.427 nan 4.420 nan 0.000 0.268 327 P C -0.592 176.766 177.300 0.097 0.000 1.205 327 P CA -0.244 62.902 63.100 0.076 0.000 0.771 327 P CB 0.614 32.345 31.700 0.051 0.000 0.858 328 R N 2.145 122.721 120.500 0.127 0.000 2.643 328 R HA 0.490 4.829 4.340 -0.003 0.000 0.269 328 R C -1.659 174.753 176.300 0.187 0.000 1.037 328 R CA -0.588 55.607 56.100 0.158 0.000 0.894 328 R CB 0.901 31.332 30.300 0.219 0.000 1.238 328 R HN 0.314 nan 8.270 nan 0.000 0.459 329 L N 4.081 125.413 121.223 0.181 0.000 2.265 329 L HA 0.478 4.817 4.340 -0.003 0.000 0.288 329 L C -0.603 176.521 176.870 0.422 0.000 1.058 329 L CA -0.897 54.091 54.840 0.245 0.000 0.809 329 L CB 1.260 43.344 42.059 0.042 0.000 1.179 329 L HN 0.460 nan 8.230 nan 0.000 0.429 330 L N 3.764 125.277 121.223 0.484 0.000 2.280 330 L HA 0.685 5.023 4.340 -0.003 0.000 0.287 330 L C 0.138 177.241 176.870 0.387 0.000 1.023 330 L CA 0.112 55.219 54.840 0.445 0.000 0.819 330 L CB 1.323 43.620 42.059 0.397 0.000 1.212 330 L HN 0.488 nan 8.230 nan 0.000 0.420 331 G N 5.879 114.765 108.800 0.144 0.000 2.416 331 G HA2 0.689 4.648 3.960 -0.003 0.000 0.329 331 G HA3 0.689 4.648 3.960 -0.003 0.000 0.329 331 G C -1.078 173.715 174.900 -0.178 0.000 1.173 331 G CA -0.469 44.354 45.100 -0.461 0.000 0.929 331 G HN 0.579 nan 8.290 nan 0.000 0.475 332 I N 1.172 121.638 120.570 -0.172 0.000 2.545 332 I HA 0.568 4.737 4.170 -0.003 0.000 0.292 332 I C 0.227 176.319 176.117 -0.043 0.000 1.040 332 I CA -0.700 60.585 61.300 -0.025 0.000 1.068 332 I CB 2.840 40.885 38.000 0.075 0.000 1.251 332 I HN 0.687 nan 8.210 nan 0.000 0.424 333 T N 0.291 114.802 114.554 -0.073 0.000 2.838 333 T HA 0.338 4.687 4.350 -0.003 0.000 0.292 333 T C 0.496 174.884 174.700 -0.520 0.000 1.113 333 T CA -0.859 61.109 62.100 -0.218 0.000 1.008 333 T CB 1.984 70.738 68.868 -0.190 0.000 1.259 333 T HN 0.632 nan 8.240 nan 0.000 0.520 334 K N -0.155 119.699 120.400 -0.910 0.000 2.280 334 K HA -0.104 4.215 4.320 -0.003 0.000 0.202 334 K C 1.267 177.631 176.600 -0.394 0.000 1.047 334 K CA 1.650 57.303 56.287 -1.056 0.000 0.942 334 K CB -0.015 32.027 32.500 -0.763 0.000 0.739 334 K HN 0.610 nan 8.250 nan 0.000 0.457 335 E N -0.825 119.244 120.200 -0.218 0.000 2.340 335 E HA 0.059 4.407 4.350 -0.003 0.000 0.198 335 E C 0.228 176.808 176.600 -0.034 0.000 0.961 335 E CA 0.392 56.750 56.400 -0.069 0.000 0.905 335 E CB 0.662 30.380 29.700 0.030 0.000 0.884 335 E HN 0.495 nan 8.360 nan 0.000 0.491 336 C N -2.884 116.394 119.300 -0.035 0.000 3.314 336 C HA 0.798 5.257 4.460 -0.003 0.000 0.344 336 C C -0.865 174.165 174.990 0.067 0.000 1.461 336 C CA -1.112 57.926 59.018 0.034 0.000 1.249 336 C CB 0.862 28.625 27.740 0.039 0.000 1.632 336 C HN -0.079 nan 8.230 nan 0.000 0.452 337 V N 2.123 122.143 119.914 0.176 0.000 2.656 337 V HA 0.788 4.907 4.120 -0.003 0.000 0.307 337 V C -0.106 176.170 176.094 0.303 0.000 1.051 337 V CA -0.194 62.261 62.300 0.257 0.000 0.893 337 V CB 1.555 33.608 31.823 0.385 0.000 0.999 337 V HN 1.119 nan 8.190 nan 0.000 0.426 338 M N 3.415 123.144 119.600 0.214 0.000 2.501 338 M HA 0.734 5.213 4.480 -0.003 0.000 0.293 338 M C -1.156 175.259 176.300 0.191 0.000 1.192 338 M CA -0.796 54.583 55.300 0.131 0.000 0.886 338 M CB 2.658 35.312 32.600 0.090 0.000 1.710 338 M HN 0.366 nan 8.290 nan 0.000 0.457 339 R N 1.788 122.330 120.500 0.070 0.000 2.294 339 R HA 0.780 5.119 4.340 -0.003 0.000 0.319 339 R C -1.337 175.041 176.300 0.130 0.000 0.984 339 R CA -0.801 55.377 56.100 0.130 0.000 0.861 339 R CB 2.238 32.547 30.300 0.014 0.000 1.104 339 R HN 0.632 nan 8.270 nan 0.000 0.451 340 V N 2.394 122.427 119.914 0.199 0.000 2.656 340 V HA 0.085 4.203 4.120 -0.003 0.000 0.307 340 V C -0.109 176.037 176.094 0.087 0.000 1.051 340 V CA -0.936 61.448 62.300 0.140 0.000 0.893 340 V CB 2.121 34.043 31.823 0.165 0.000 0.999 340 V HN 0.703 nan 8.190 nan 0.000 0.426 341 D N 3.218 123.652 120.400 0.056 0.000 2.450 341 D HA -0.033 4.605 4.640 -0.003 0.000 0.247 341 D C 1.047 177.364 176.300 0.028 0.000 1.162 341 D CA 0.284 54.313 54.000 0.048 0.000 0.879 341 D CB 1.288 42.113 40.800 0.042 0.000 1.163 341 D HN 0.724 nan 8.370 nan 0.000 0.472 342 E N 3.710 123.930 120.200 0.032 0.000 2.153 342 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 342 E C 0.987 177.589 176.600 0.003 0.000 0.988 342 E CA 1.123 57.526 56.400 0.006 0.000 0.811 342 E CB 0.357 30.069 29.700 0.020 0.000 0.746 342 E HN 0.512 nan 8.360 nan 0.000 0.466 343 K N -0.778 119.639 120.400 0.030 0.000 2.141 343 K HA -0.002 4.316 4.320 -0.003 0.000 0.202 343 K C 2.205 178.869 176.600 0.107 0.000 1.045 343 K CA 1.391 57.712 56.287 0.057 0.000 0.971 343 K CB 0.078 32.606 32.500 0.047 0.000 0.795 343 K HN 0.121 nan 8.250 nan 0.000 0.459 344 T N -1.665 112.936 114.554 0.078 0.000 3.057 344 T HA 0.123 4.471 4.350 -0.003 0.000 0.254 344 T C 0.454 175.197 174.700 0.072 0.000 1.094 344 T CA 0.126 62.275 62.100 0.082 0.000 1.088 344 T CB 0.117 69.019 68.868 0.055 0.000 0.934 344 T HN -0.046 nan 8.240 nan 0.000 0.497 345 K N 0.857 121.286 120.400 0.049 0.000 3.341 345 K HA -0.158 4.161 4.320 -0.003 0.000 0.305 345 K C 0.054 176.677 176.600 0.039 0.000 1.270 345 K CA 0.993 57.293 56.287 0.021 0.000 0.897 345 K CB -2.152 30.361 32.500 0.023 0.000 1.264 345 K HN 0.858 nan 8.250 nan 0.000 0.468 346 E N 0.819 121.043 120.200 0.041 0.000 2.384 346 E HA 0.151 4.499 4.350 -0.003 0.000 0.266 346 E C -0.518 176.109 176.600 0.044 0.000 1.012 346 E CA -0.242 56.181 56.400 0.039 0.000 0.901 346 E CB 0.656 30.374 29.700 0.030 0.000 0.967 346 E HN 0.076 nan 8.360 nan 0.000 0.435 347 V N 7.663 127.605 119.914 0.046 0.000 2.405 347 V HA 0.026 4.145 4.120 -0.003 0.000 0.264 347 V C 1.153 177.245 176.094 -0.003 0.000 1.048 347 V CA 0.135 62.462 62.300 0.045 0.000 0.966 347 V CB 0.291 32.147 31.823 0.054 0.000 1.015 347 V HN 0.689 nan 8.190 nan 0.000 0.477 348 I N 1.702 122.260 120.570 -0.020 0.000 3.427 348 I HA 0.353 4.522 4.170 -0.003 0.000 0.288 348 I C 0.638 176.665 176.117 -0.150 0.000 1.249 348 I CA 0.521 61.786 61.300 -0.059 0.000 1.421 348 I CB 0.300 38.283 38.000 -0.028 0.000 1.086 348 I HN 0.652 nan 8.210 nan 0.000 0.448 349 Q N 1.193 120.859 119.800 -0.224 0.000 2.479 349 Q HA 0.401 4.739 4.340 -0.003 0.000 0.276 349 Q C -1.609 174.090 176.000 -0.501 0.000 0.989 349 Q CA -0.624 54.908 55.803 -0.452 0.000 0.864 349 Q CB 2.418 30.739 28.738 -0.695 0.000 1.444 349 Q HN 0.360 nan 8.270 nan 0.000 0.388 350 E N 2.610 122.466 120.200 -0.574 0.000 2.308 350 E HA 0.466 4.815 4.350 -0.003 0.000 0.275 350 E C -1.685 174.651 176.600 -0.440 0.000 0.890 350 E CA -0.559 55.619 56.400 -0.370 0.000 0.754 350 E CB 1.429 31.027 29.700 -0.169 0.000 1.207 350 E HN 0.472 nan 8.360 nan 0.000 0.426 351 W N 1.764 122.953 121.300 -0.186 0.000 2.819 351 W HA 0.320 4.979 4.660 -0.003 0.000 0.337 351 W C 0.000 176.432 176.519 -0.146 0.000 1.077 351 W CA -0.874 56.302 57.345 -0.281 0.000 1.226 351 W CB 2.042 31.226 29.460 -0.460 0.000 1.419 351 W HN 0.427 nan 8.180 nan 0.000 0.502 352 S N 1.662 117.401 115.700 0.065 0.000 2.548 352 S HA 0.072 4.540 4.470 -0.003 0.000 0.277 352 S C 0.798 175.451 174.600 0.088 0.000 1.315 352 S CA -0.406 57.813 58.200 0.033 0.000 1.050 352 S CB 0.792 63.972 63.200 -0.034 0.000 0.918 352 S HN 0.453 nan 8.310 nan 0.000 0.497 353 L N 5.249 126.510 121.223 0.063 0.000 2.131 353 L HA -0.039 4.300 4.340 -0.003 0.000 0.210 353 L C 2.687 179.581 176.870 0.040 0.000 1.092 353 L CA 2.496 57.364 54.840 0.048 0.000 0.759 353 L CB -0.963 41.091 42.059 -0.007 0.000 0.903 353 L HN 0.981 nan 8.230 nan 0.000 0.435 354 T N -4.519 110.056 114.554 0.035 0.000 3.163 354 T HA -0.039 4.310 4.350 -0.003 0.000 0.260 354 T C 1.431 176.178 174.700 0.080 0.000 1.156 354 T CA 0.793 62.923 62.100 0.050 0.000 1.072 354 T CB -0.496 68.396 68.868 0.041 0.000 0.937 354 T HN 0.250 nan 8.240 nan 0.000 0.528 355 N N 0.591 119.335 118.700 0.074 0.000 2.280 355 N HA 0.308 5.047 4.740 -0.003 0.000 0.192 355 N C 0.018 175.685 175.510 0.262 0.000 1.109 355 N CA -0.096 53.006 53.050 0.087 0.000 0.855 355 N CB 0.117 38.416 38.487 -0.315 0.000 0.974 355 N HN 0.513 nan 8.380 nan 0.000 0.482 356 I N 1.227 121.891 120.570 0.157 0.000 2.452 356 I HA -0.014 4.154 4.170 -0.003 0.000 0.287 356 I C 1.606 177.754 176.117 0.051 0.000 1.079 356 I CA 0.037 61.303 61.300 -0.057 0.000 1.387 356 I CB 1.209 39.112 38.000 -0.162 0.000 1.404 356 I HN -0.046 nan 8.210 nan 0.000 0.522 357 K N 7.387 127.805 120.400 0.030 0.000 2.098 357 K HA 0.080 4.399 4.320 -0.003 0.000 0.203 357 K C 0.357 177.001 176.600 0.073 0.000 1.051 357 K CA 0.739 57.074 56.287 0.081 0.000 0.957 357 K CB 0.436 32.985 32.500 0.081 0.000 0.738 357 K HN 0.712 nan 8.250 nan 0.000 0.447 358 R N -1.497 119.018 120.500 0.025 0.000 2.716 358 R HA 0.353 4.691 4.340 -0.003 0.000 0.271 358 R C -1.925 174.384 176.300 0.015 0.000 1.028 358 R CA -1.144 54.957 56.100 0.001 0.000 0.883 358 R CB 0.555 30.768 30.300 -0.145 0.000 1.250 358 R HN 0.155 nan 8.270 nan 0.000 0.465 359 W N -0.154 120.971 121.300 -0.292 0.000 3.118 359 W HA 0.862 5.520 4.660 -0.004 0.000 0.328 359 W C -1.972 174.341 176.519 -0.344 0.000 1.239 359 W CA -0.761 56.344 57.345 -0.399 0.000 1.176 359 W CB 1.398 30.666 29.460 -0.320 0.000 1.433 359 W HN 0.927 nan 8.180 nan 0.000 0.562 360 A N 1.293 123.929 122.820 -0.306 0.000 2.594 360 A HA 1.006 5.325 4.320 -0.003 0.000 0.291 360 A C -1.474 176.015 177.584 -0.158 0.000 1.105 360 A CA -0.496 51.376 52.037 -0.276 0.000 0.694 360 A CB 1.193 20.004 19.000 -0.315 0.000 1.291 360 A HN 1.991 nan 8.150 nan 0.000 0.410 361 A N -0.158 122.637 122.820 -0.042 0.000 2.594 361 A HA 0.984 5.303 4.320 -0.003 0.000 0.291 361 A C -0.257 177.330 177.584 0.006 0.000 1.105 361 A CA 0.179 52.256 52.037 0.067 0.000 0.694 361 A CB 1.259 20.381 19.000 0.205 0.000 1.291 361 A HN 2.556 nan 8.150 nan 0.000 0.410 362 S N -0.357 115.356 115.700 0.022 0.000 2.705 362 S HA 0.767 5.236 4.470 -0.003 0.000 0.280 362 S C -2.599 172.009 174.600 0.014 0.000 1.174 362 S CA -0.574 57.627 58.200 0.001 0.000 0.823 362 S CB 1.574 64.766 63.200 -0.013 0.000 1.162 362 S HN 0.456 nan 8.310 nan 0.000 0.487 363 P HA 0.155 nan 4.420 nan 0.000 0.237 363 P C 0.236 177.544 177.300 0.014 0.000 1.178 363 P CA 0.733 63.838 63.100 0.010 0.000 0.766 363 P CB -0.083 31.620 31.700 0.004 0.000 0.876 364 K N -0.728 119.680 120.400 0.014 0.000 2.477 364 K HA 0.180 4.498 4.320 -0.003 0.000 0.208 364 K C 0.542 177.156 176.600 0.023 0.000 1.117 364 K CA 0.043 56.341 56.287 0.017 0.000 1.039 364 K CB 0.958 33.464 32.500 0.011 0.000 0.937 364 K HN 0.145 nan 8.250 nan 0.000 0.570 365 S N -0.448 115.270 115.700 0.030 0.000 2.656 365 S HA 0.642 5.110 4.470 -0.003 0.000 0.273 365 S C -1.656 173.005 174.600 0.103 0.000 1.168 365 S CA -0.902 57.322 58.200 0.040 0.000 0.817 365 S CB 1.600 64.798 63.200 -0.004 0.000 1.146 365 S HN 0.068 nan 8.310 nan 0.000 0.475 366 F N 0.575 120.474 119.950 -0.086 0.000 2.581 366 F HA 0.733 5.259 4.527 -0.002 0.000 0.311 366 F C -1.235 174.495 175.800 -0.117 0.000 1.113 366 F CA 0.006 57.950 58.000 -0.093 0.000 0.935 366 F CB 2.184 41.123 39.000 -0.102 0.000 1.232 366 F HN 0.802 nan 8.300 nan 0.000 0.445 367 T N 6.696 120.654 114.554 -0.993 0.000 2.886 367 T HA 0.626 4.974 4.350 -0.003 0.000 0.292 367 T C -1.111 173.038 174.700 -0.918 0.000 1.012 367 T CA -0.553 61.082 62.100 -0.775 0.000 0.982 367 T CB 1.640 70.173 68.868 -0.559 0.000 1.018 367 T HN 0.520 nan 8.240 nan 0.000 0.451 368 L N 2.639 123.482 121.223 -0.633 0.000 2.341 368 L HA 0.594 4.932 4.340 -0.003 0.000 0.278 368 L C -0.730 175.801 176.870 -0.565 0.000 1.005 368 L CA -0.896 53.563 54.840 -0.635 0.000 0.818 368 L CB 1.785 43.446 42.059 -0.663 0.000 1.259 368 L HN 0.548 nan 8.230 nan 0.000 0.418 369 D N 2.134 122.194 120.400 -0.566 0.000 2.425 369 D HA 0.279 4.917 4.640 -0.003 0.000 0.240 369 D C -0.299 175.799 176.300 -0.337 0.000 1.080 369 D CA -0.316 53.539 54.000 -0.242 0.000 0.836 369 D CB 1.123 41.846 40.800 -0.128 0.000 1.125 369 D HN 0.210 nan 8.370 nan 0.000 0.525 370 F N 2.332 122.326 119.950 0.074 0.000 2.645 370 F HA 0.332 4.858 4.527 -0.003 0.000 0.300 370 F C 1.893 177.835 175.800 0.236 0.000 1.115 370 F CA 0.218 58.288 58.000 0.117 0.000 1.355 370 F CB 0.175 39.221 39.000 0.076 0.000 1.026 370 F HN 0.615 nan 8.300 nan 0.000 0.536 371 G N 0.700 109.665 108.800 0.275 0.000 2.596 371 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.295 371 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.295 371 G C 0.900 175.913 174.900 0.188 0.000 1.240 371 G CA 0.502 45.723 45.100 0.202 0.000 0.985 371 G HN 0.252 nan 8.290 nan 0.000 0.555 372 D N -0.106 120.343 120.400 0.082 0.000 2.378 372 D HA -0.014 4.624 4.640 -0.003 0.000 0.222 372 D C 1.954 178.256 176.300 0.003 0.000 0.980 372 D CA 1.070 55.072 54.000 0.002 0.000 0.907 372 D CB -0.086 40.655 40.800 -0.098 0.000 0.899 372 D HN 0.508 nan 8.370 nan 0.000 0.527 373 Y N 0.893 121.283 120.300 0.149 0.000 2.352 373 Y HA -0.139 4.409 4.550 -0.003 0.000 0.292 373 Y C 1.425 177.408 175.900 0.137 0.000 1.136 373 Y CA 0.663 58.846 58.100 0.139 0.000 1.227 373 Y CB 0.267 38.825 38.460 0.165 0.000 0.991 373 Y HN 0.088 nan 8.280 nan 0.000 0.545 374 Q N -1.330 118.654 119.800 0.306 0.000 2.575 374 Q HA 0.244 4.582 4.340 -0.003 0.000 0.290 374 Q C -1.909 174.205 176.000 0.190 0.000 0.963 374 Q CA -1.106 54.842 55.803 0.241 0.000 0.783 374 Q CB 1.328 30.247 28.738 0.302 0.000 1.467 374 Q HN -0.071 nan 8.270 nan 0.000 0.402 375 D N 0.143 120.629 120.400 0.143 0.000 2.393 375 D HA 0.494 5.133 4.640 -0.003 0.000 0.232 375 D C 0.133 176.481 176.300 0.080 0.000 1.192 375 D CA 1.761 55.815 54.000 0.089 0.000 0.882 375 D CB 0.246 41.083 40.800 0.060 0.000 1.038 375 D HN 0.946 nan 8.370 nan 0.000 0.499 376 G N 2.155 110.975 108.800 0.034 0.000 2.707 376 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.686 376 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.686 376 G C -0.795 174.169 174.900 0.105 0.000 1.315 376 G CA -0.905 44.156 45.100 -0.065 0.000 0.832 376 G HN 0.291 nan 8.290 nan 0.000 0.573 377 Y N -0.990 119.357 120.300 0.078 0.000 2.281 377 Y HA 0.528 5.077 4.550 -0.002 0.000 0.337 377 Y C 0.675 176.665 175.900 0.149 0.000 1.304 377 Y CA -0.777 57.358 58.100 0.059 0.000 1.465 377 Y CB 0.371 38.806 38.460 -0.042 0.000 1.350 377 Y HN 0.680 nan 8.280 nan 0.000 0.575 378 Y N 1.092 121.507 120.300 0.192 0.000 2.417 378 Y HA 0.498 5.046 4.550 -0.003 0.000 0.336 378 Y C -0.530 175.410 175.900 0.067 0.000 0.961 378 Y CA -0.892 57.309 58.100 0.169 0.000 1.215 378 Y CB 0.875 39.421 38.460 0.142 0.000 1.120 378 Y HN 0.487 nan 8.280 nan 0.000 0.499 379 S N 6.513 122.026 115.700 -0.312 0.000 2.561 379 S HA 0.807 5.276 4.470 -0.003 0.000 0.303 379 S C -1.297 173.105 174.600 -0.330 0.000 1.110 379 S CA -0.426 57.603 58.200 -0.286 0.000 1.034 379 S CB 0.396 63.549 63.200 -0.079 0.000 1.010 379 S HN 0.878 nan 8.310 nan 0.000 0.482 380 V N 2.828 122.592 119.914 -0.251 0.000 3.001 380 V HA 0.680 4.799 4.120 -0.003 0.000 0.314 380 V C -0.877 175.207 176.094 -0.016 0.000 1.099 380 V CA -1.028 61.193 62.300 -0.131 0.000 0.989 380 V CB 1.638 33.406 31.823 -0.092 0.000 1.040 380 V HN 0.844 nan 8.190 nan 0.000 0.434 381 Q N 1.316 121.122 119.800 0.009 0.000 2.243 381 Q HA 0.684 5.022 4.340 -0.003 0.000 0.252 381 Q C -0.299 175.730 176.000 0.048 0.000 0.909 381 Q CA -0.094 55.725 55.803 0.027 0.000 0.922 381 Q CB 1.691 30.443 28.738 0.024 0.000 1.215 381 Q HN 1.011 nan 8.270 nan 0.000 0.427 382 T N -0.910 113.673 114.554 0.048 0.000 2.907 382 T HA 0.177 4.525 4.350 -0.003 0.000 0.344 382 T C 0.071 174.795 174.700 0.040 0.000 1.675 382 T CA -0.307 61.825 62.100 0.052 0.000 1.076 382 T CB 1.226 70.126 68.868 0.053 0.000 1.483 382 T HN 0.647 nan 8.240 nan 0.000 0.487 383 T N -0.178 114.400 114.554 0.041 0.000 3.086 383 T HA 0.354 4.703 4.350 -0.003 0.000 0.250 383 T C 0.669 175.386 174.700 0.029 0.000 1.074 383 T CA 0.136 62.255 62.100 0.032 0.000 0.988 383 T CB -0.062 68.825 68.868 0.032 0.000 0.988 383 T HN 0.683 nan 8.240 nan 0.000 0.530 384 E N 0.598 120.812 120.200 0.024 0.000 2.558 384 E HA 0.295 4.644 4.350 -0.003 0.000 0.205 384 E C 1.947 178.474 176.600 -0.121 0.000 1.006 384 E CA -0.236 56.164 56.400 -0.001 0.000 0.961 384 E CB 0.243 30.005 29.700 0.103 0.000 1.044 384 E HN 0.543 nan 8.360 nan 0.000 0.465 385 G N 1.909 110.668 108.800 -0.069 0.000 2.469 385 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.219 385 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.219 385 G C 1.360 176.237 174.900 -0.038 0.000 1.150 385 G CA 0.726 45.801 45.100 -0.041 0.000 0.763 385 G HN 0.234 nan 8.290 nan 0.000 0.561 386 E N -0.169 120.024 120.200 -0.011 0.000 2.110 386 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 386 E C 2.741 179.315 176.600 -0.044 0.000 0.988 386 E CA 1.057 57.459 56.400 0.003 0.000 0.804 386 E CB -0.053 29.652 29.700 0.007 0.000 0.745 386 E HN 0.340 nan 8.360 nan 0.000 0.458 387 Q N 0.388 120.135 119.800 -0.088 0.000 2.119 387 Q HA -0.059 4.280 4.340 -0.003 0.000 0.201 387 Q C 2.043 177.893 176.000 -0.251 0.000 0.972 387 Q CA 0.961 56.711 55.803 -0.088 0.000 0.847 387 Q CB -0.105 28.645 28.738 0.020 0.000 0.903 387 Q HN 0.352 nan 8.270 nan 0.000 0.433 388 I N -0.005 120.229 120.570 -0.559 0.000 2.252 388 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 388 I C 2.094 177.899 176.117 -0.521 0.000 1.102 388 I CA 1.035 61.778 61.300 -0.927 0.000 1.385 388 I CB -0.446 36.609 38.000 -1.576 0.000 1.064 388 I HN 0.145 nan 8.210 nan 0.000 0.414 389 A N 0.241 122.955 122.820 -0.178 0.000 1.933 389 A HA -0.280 4.038 4.320 -0.003 0.000 0.218 389 A C 2.246 179.916 177.584 0.142 0.000 1.175 389 A CA 1.907 54.083 52.037 0.232 0.000 0.628 389 A CB -0.586 18.685 19.000 0.453 0.000 0.814 389 A HN 0.425 nan 8.150 nan 0.000 0.444 390 Q N -0.692 119.120 119.800 0.020 0.000 2.119 390 Q HA -0.111 4.227 4.340 -0.003 0.000 0.201 390 Q C 1.824 177.757 176.000 -0.111 0.000 0.972 390 Q CA 1.606 57.405 55.803 -0.006 0.000 0.847 390 Q CB -0.435 28.289 28.738 -0.024 0.000 0.903 390 Q HN 0.513 nan 8.270 nan 0.000 0.433 391 L N -0.098 121.014 121.223 -0.186 0.000 2.017 391 L HA -0.072 4.267 4.340 -0.003 0.000 0.208 391 L C 2.004 178.598 176.870 -0.459 0.000 1.073 391 L CA 1.723 56.373 54.840 -0.316 0.000 0.745 391 L CB -0.572 41.367 42.059 -0.200 0.000 0.894 391 L HN 0.385 nan 8.230 nan 0.000 0.432 392 I N -0.271 120.095 120.570 -0.340 0.000 2.226 392 I HA -0.290 3.878 4.170 -0.003 0.000 0.245 392 I C 2.501 178.408 176.117 -0.350 0.000 1.100 392 I CA 1.183 62.246 61.300 -0.395 0.000 1.374 392 I CB -0.648 36.923 38.000 -0.715 0.000 1.057 392 I HN 0.369 nan 8.210 nan 0.000 0.413 393 A N 0.707 123.446 122.820 -0.135 0.000 2.070 393 A HA -0.086 4.232 4.320 -0.003 0.000 0.220 393 A C 2.284 179.867 177.584 -0.001 0.000 1.159 393 A CA 1.656 53.769 52.037 0.127 0.000 0.656 393 A CB -1.066 18.105 19.000 0.286 0.000 0.800 393 A HN 0.492 nan 8.150 nan 0.000 0.453 394 G N -2.774 105.921 108.800 -0.174 0.000 2.813 394 G HA2 0.097 4.055 3.960 -0.003 0.000 0.209 394 G HA3 0.097 4.055 3.960 -0.003 0.000 0.209 394 G C 1.181 176.013 174.900 -0.112 0.000 1.150 394 G CA 0.609 45.592 45.100 -0.196 0.000 0.785 394 G HN 0.659 nan 8.290 nan 0.000 0.535 395 Y N -0.114 120.156 120.300 -0.051 0.000 2.559 395 Y HA 0.365 4.914 4.550 -0.002 0.000 0.279 395 Y C 1.099 176.973 175.900 -0.044 0.000 1.117 395 Y CA -0.638 57.428 58.100 -0.057 0.000 1.263 395 Y CB 0.659 39.063 38.460 -0.092 0.000 1.230 395 Y HN 0.085 nan 8.280 nan 0.000 0.528 396 I N -1.897 118.731 120.570 0.096 0.000 2.608 396 I HA 0.477 4.646 4.170 -0.003 0.000 0.295 396 I C -1.234 174.973 176.117 0.150 0.000 1.049 396 I CA -1.186 60.163 61.300 0.082 0.000 1.063 396 I CB 1.897 39.906 38.000 0.015 0.000 1.248 396 I HN -0.185 nan 8.210 nan 0.000 0.424 397 D N 5.216 125.707 120.400 0.152 0.000 2.344 397 D HA 0.500 5.138 4.640 -0.003 0.000 0.244 397 D C -0.070 176.359 176.300 0.214 0.000 1.134 397 D CA 0.106 54.200 54.000 0.158 0.000 0.930 397 D CB 2.181 43.040 40.800 0.099 0.000 1.175 397 D HN 0.439 nan 8.370 nan 0.000 0.437 398 I N 1.049 121.713 120.570 0.155 0.000 2.437 398 I HA 0.244 4.412 4.170 -0.003 0.000 0.298 398 I C 0.490 176.619 176.117 0.020 0.000 0.984 398 I CA -0.811 60.533 61.300 0.073 0.000 1.214 398 I CB 1.324 39.314 38.000 -0.016 0.000 1.365 398 I HN 0.071 nan 8.210 nan 0.000 0.469 399 I N 6.134 126.696 120.570 -0.013 0.000 2.471 399 I HA 0.141 4.309 4.170 -0.003 0.000 0.286 399 I C 0.181 176.275 176.117 -0.038 0.000 1.079 399 I CA -0.006 61.285 61.300 -0.015 0.000 1.398 399 I CB 0.429 38.417 38.000 -0.020 0.000 1.403 399 I HN 0.341 nan 8.210 nan 0.000 0.530 400 L N 0.000 121.208 121.223 -0.024 0.000 2.949 400 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 400 L CA 0.000 54.822 54.840 -0.031 0.000 0.813 400 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502