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 1mk7_1_B DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGYQCQIQFG PHNEQKHKPG DATA SEQUENCE FLELKDFLPK EYIKQKGERK IFMAHKNCGN MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK MKGKNKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.298 177.300 -0.003 0.000 1.155 209 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 209 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 210 V N 1.327 121.242 119.914 0.001 0.000 2.358 210 V HA -0.172 3.948 4.120 0.001 0.000 0.246 210 V C 2.523 178.623 176.094 0.010 0.000 1.047 210 V CA 1.988 64.291 62.300 0.004 0.000 1.035 210 V CB -0.279 31.546 31.823 0.003 0.000 0.658 210 V HN 0.207 nan 8.190 nan 0.000 0.452 211 Q N -0.668 119.139 119.800 0.011 0.000 2.123 211 Q HA -0.104 4.236 4.340 0.001 0.000 0.199 211 Q C 2.201 178.216 176.000 0.026 0.000 0.966 211 Q CA 1.193 57.006 55.803 0.016 0.000 0.845 211 Q CB -0.633 28.114 28.738 0.014 0.000 0.907 211 Q HN 0.565 nan 8.270 nan 0.000 0.439 212 L N 1.690 122.926 121.223 0.021 0.000 2.012 212 L HA -0.216 4.124 4.340 0.001 0.000 0.210 212 L C 1.909 178.812 176.870 0.056 0.000 1.073 212 L CA 2.261 57.118 54.840 0.028 0.000 0.748 212 L CB -0.910 41.151 42.059 0.003 0.000 0.891 212 L HN 0.169 nan 8.230 nan 0.000 0.431 213 N N -0.705 118.020 118.700 0.042 0.000 2.166 213 N HA -0.201 4.540 4.740 0.001 0.000 0.186 213 N C 1.809 177.377 175.510 0.097 0.000 1.019 213 N CA 1.843 54.941 53.050 0.080 0.000 0.856 213 N CB -0.318 38.193 38.487 0.039 0.000 0.993 213 N HN 0.500 nan 8.380 nan 0.000 0.426 214 L N -0.146 121.106 121.223 0.049 0.000 2.056 214 L HA -0.114 4.227 4.340 0.001 0.000 0.207 214 L C 2.210 179.095 176.870 0.026 0.000 1.078 214 L CA 0.781 55.635 54.840 0.024 0.000 0.749 214 L CB -0.439 41.628 42.059 0.013 0.000 0.901 214 L HN 0.268 nan 8.230 nan 0.000 0.433 215 L N -1.450 119.805 121.223 0.053 0.000 2.046 215 L HA -0.272 4.069 4.340 0.001 0.000 0.208 215 L C 2.647 179.564 176.870 0.080 0.000 1.077 215 L CA 1.299 56.179 54.840 0.067 0.000 0.747 215 L CB -0.641 41.465 42.059 0.078 0.000 0.896 215 L HN 0.230 nan 8.230 nan 0.000 0.432 216 Y N 0.341 120.619 120.300 -0.037 0.000 2.114 216 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 216 Y C 2.385 178.190 175.900 -0.158 0.000 1.143 216 Y CA 1.729 59.767 58.100 -0.105 0.000 1.135 216 Y CB -0.669 37.700 38.460 -0.153 0.000 0.980 216 Y HN -0.161 nan 8.280 nan 0.000 0.499 217 V N 0.968 120.665 119.914 -0.362 0.000 2.282 217 V HA -0.349 3.771 4.120 0.001 0.000 0.249 217 V C 2.570 178.470 176.094 -0.323 0.000 1.057 217 V CA 2.351 64.388 62.300 -0.438 0.000 1.032 217 V CB -0.766 30.953 31.823 -0.173 0.000 0.645 217 V HN 0.454 nan 8.190 nan 0.000 0.447 218 Q N -0.460 119.239 119.800 -0.168 0.000 2.050 218 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 218 Q C 2.406 178.357 176.000 -0.082 0.000 0.980 218 Q CA 2.136 57.879 55.803 -0.100 0.000 0.840 218 Q CB -0.595 28.121 28.738 -0.036 0.000 0.898 218 Q HN 0.649 nan 8.270 nan 0.000 0.424 219 A N 0.923 123.719 122.820 -0.041 0.000 1.902 219 A HA -0.201 4.120 4.320 0.001 0.000 0.217 219 A C 2.179 179.759 177.584 -0.006 0.000 1.181 219 A CA 1.624 53.707 52.037 0.078 0.000 0.623 219 A CB -0.563 18.572 19.000 0.224 0.000 0.818 219 A HN 0.321 nan 8.150 nan 0.000 0.443 220 R N -0.355 119.988 120.500 -0.262 0.000 2.070 220 R HA -0.175 4.166 4.340 0.001 0.000 0.233 220 R C 1.407 177.575 176.300 -0.221 0.000 1.137 220 R CA 1.951 57.839 56.100 -0.353 0.000 0.945 220 R CB -0.433 29.314 30.300 -0.921 0.000 0.845 220 R HN 0.414 nan 8.270 nan 0.000 0.430 221 D N 0.636 120.898 120.400 -0.230 0.000 2.144 221 D HA -0.138 4.502 4.640 0.001 0.000 0.199 221 D C 1.440 177.679 176.300 -0.101 0.000 0.984 221 D CA 1.201 55.106 54.000 -0.158 0.000 0.834 221 D CB -0.368 40.345 40.800 -0.146 0.000 0.955 221 D HN 0.275 nan 8.370 nan 0.000 0.465 222 D N -0.025 120.332 120.400 -0.073 0.000 2.144 222 D HA -0.066 4.574 4.640 0.001 0.000 0.199 222 D C 2.225 178.512 176.300 -0.022 0.000 0.984 222 D CA 0.401 54.385 54.000 -0.026 0.000 0.834 222 D CB -0.134 40.677 40.800 0.018 0.000 0.955 222 D HN 0.279 nan 8.370 nan 0.000 0.465 223 I N 0.184 120.709 120.570 -0.075 0.000 2.233 223 I HA -0.184 3.986 4.170 0.001 0.000 0.243 223 I C 2.335 178.399 176.117 -0.088 0.000 1.093 223 I CA 0.575 61.785 61.300 -0.150 0.000 1.380 223 I CB -0.072 37.724 38.000 -0.340 0.000 1.067 223 I HN -0.031 nan 8.210 nan 0.000 0.413 224 L N 1.035 122.211 121.223 -0.079 0.000 2.046 224 L HA -0.221 4.119 4.340 0.001 0.000 0.208 224 L C 2.116 178.951 176.870 -0.058 0.000 1.077 224 L CA 2.003 56.808 54.840 -0.058 0.000 0.747 224 L CB -0.826 41.182 42.059 -0.085 0.000 0.896 224 L HN 0.520 nan 8.230 nan 0.000 0.432 225 N N -0.732 117.928 118.700 -0.067 0.000 2.461 225 N HA -0.019 4.722 4.740 0.001 0.000 0.188 225 N C 1.313 176.785 175.510 -0.063 0.000 1.134 225 N CA 0.687 53.699 53.050 -0.063 0.000 0.878 225 N CB 0.533 38.981 38.487 -0.064 0.000 0.972 225 N HN 0.337 nan 8.380 nan 0.000 0.456 226 G N 0.123 108.885 108.800 -0.063 0.000 2.195 226 G HA2 -0.325 3.636 3.960 0.001 0.000 0.246 226 G HA3 -0.325 3.636 3.960 0.001 0.000 0.246 226 G C 0.960 175.834 174.900 -0.044 0.000 0.984 226 G CA 0.343 45.401 45.100 -0.070 0.000 0.633 226 G HN 0.370 nan 8.290 nan 0.000 0.525 227 S N -0.626 115.060 115.700 -0.023 0.000 2.370 227 S HA -0.057 4.413 4.470 0.001 0.000 0.226 227 S C 1.016 175.672 174.600 0.094 0.000 1.033 227 S CA 1.339 59.541 58.200 0.003 0.000 1.011 227 S CB -0.173 63.014 63.200 -0.020 0.000 0.852 227 S HN 0.805 nan 8.310 nan 0.000 0.457 228 H N 2.190 121.239 119.070 -0.035 0.000 2.724 228 H HA 0.307 4.863 4.556 0.001 0.000 0.278 228 H C -3.076 172.230 175.328 -0.037 0.000 1.159 228 H CA -2.775 53.271 56.048 -0.003 0.000 1.254 228 H CB 0.527 30.279 29.762 -0.017 0.000 1.412 228 H HN 0.085 nan 8.280 nan 0.000 0.488 229 P HA -0.052 nan 4.420 nan 0.000 0.271 229 P C -0.817 176.434 177.300 -0.082 0.000 1.226 229 P CA 0.020 63.045 63.100 -0.124 0.000 0.765 229 P CB 1.016 32.484 31.700 -0.387 0.000 0.835 230 V N 0.375 120.279 119.914 -0.018 0.000 3.160 230 V HA 0.768 4.888 4.120 0.001 0.000 0.310 230 V C -0.120 176.103 176.094 0.216 0.000 1.181 230 V CA -1.082 61.255 62.300 0.063 0.000 1.047 230 V CB 1.798 33.655 31.823 0.057 0.000 1.068 230 V HN 0.496 nan 8.190 nan 0.000 0.441 231 S N 0.860 116.646 115.700 0.143 0.000 2.614 231 S HA 0.395 4.866 4.470 0.001 0.000 0.265 231 S C 0.663 175.212 174.600 -0.086 0.000 1.303 231 S CA 0.098 58.363 58.200 0.109 0.000 1.000 231 S CB 0.661 63.885 63.200 0.041 0.000 0.935 231 S HN 1.127 nan 8.310 nan 0.000 0.551 232 F N 1.527 121.117 119.950 -0.599 0.000 2.095 232 F HA -0.141 4.387 4.527 0.001 0.000 0.298 232 F C 1.809 177.360 175.800 -0.414 0.000 1.104 232 F CA 2.090 59.502 58.000 -0.979 0.000 1.232 232 F CB -0.773 37.743 39.000 -0.806 0.000 0.987 232 F HN 0.642 nan 8.300 nan 0.000 0.475 233 D N 0.340 120.553 120.400 -0.311 0.000 2.104 233 D HA -0.184 4.457 4.640 0.001 0.000 0.194 233 D C 2.250 178.363 176.300 -0.312 0.000 0.994 233 D CA 1.287 55.090 54.000 -0.327 0.000 0.830 233 D CB -0.259 40.441 40.800 -0.166 0.000 0.959 233 D HN 0.256 nan 8.370 nan 0.000 0.452 234 K N 0.733 121.007 120.400 -0.210 0.000 2.057 234 K HA 0.017 4.338 4.320 0.001 0.000 0.206 234 K C 2.104 178.647 176.600 -0.094 0.000 1.050 234 K CA 0.749 56.910 56.287 -0.209 0.000 0.935 234 K CB -0.446 32.008 32.500 -0.076 0.000 0.715 234 K HN 0.050 nan 8.250 nan 0.000 0.439 235 A N 0.967 123.788 122.820 0.002 0.000 1.948 235 A HA -0.215 4.106 4.320 0.001 0.000 0.220 235 A C 2.605 180.193 177.584 0.006 0.000 1.177 235 A CA 1.861 53.980 52.037 0.136 0.000 0.636 235 A CB -0.971 18.114 19.000 0.143 0.000 0.815 235 A HN 0.388 nan 8.150 nan 0.000 0.449 236 C N -0.983 118.158 119.300 -0.266 0.000 2.450 236 C HA -0.010 4.450 4.460 0.001 0.000 0.279 236 C C 2.578 177.439 174.990 -0.216 0.000 1.335 236 C CA 0.849 59.691 59.018 -0.293 0.000 1.749 236 C CB -1.188 26.247 27.740 -0.509 0.000 1.963 236 C HN 0.676 nan 8.230 nan 0.000 0.501 237 E N 0.303 120.337 120.200 -0.277 0.000 2.077 237 E HA -0.169 4.181 4.350 0.001 0.000 0.193 237 E C 1.797 178.243 176.600 -0.257 0.000 0.989 237 E CA 1.330 57.519 56.400 -0.352 0.000 0.800 237 E CB -0.250 29.172 29.700 -0.463 0.000 0.746 237 E HN 0.699 nan 8.360 nan 0.000 0.452 238 F N 0.928 120.824 119.950 -0.090 0.000 2.134 238 F HA -0.194 4.334 4.527 0.001 0.000 0.299 238 F C 2.535 178.486 175.800 0.250 0.000 1.097 238 F CA 0.767 58.744 58.000 -0.038 0.000 1.264 238 F CB -0.259 38.623 39.000 -0.197 0.000 1.001 238 F HN 0.037 nan 8.300 nan 0.000 0.479 239 A N 0.352 123.378 122.820 0.342 0.000 1.940 239 A HA -0.128 4.192 4.320 0.001 0.000 0.219 239 A C 2.475 180.188 177.584 0.216 0.000 1.176 239 A CA 1.838 54.078 52.037 0.338 0.000 0.631 239 A CB -1.610 17.498 19.000 0.179 0.000 0.814 239 A HN 0.424 nan 8.150 nan 0.000 0.446 240 G N -1.963 106.860 108.800 0.039 0.000 2.408 240 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 240 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 240 G C 1.504 176.421 174.900 0.028 0.000 1.150 240 G CA 1.084 46.155 45.100 -0.049 0.000 0.776 240 G HN 0.619 nan 8.290 nan 0.000 0.542 241 Y N -0.019 120.386 120.300 0.174 0.000 2.220 241 Y HA -0.078 4.473 4.550 0.001 0.000 0.291 241 Y C 3.135 179.174 175.900 0.233 0.000 1.129 241 Y CA 1.240 59.476 58.100 0.227 0.000 1.161 241 Y CB 0.008 38.688 38.460 0.366 0.000 0.997 241 Y HN 0.195 nan 8.280 nan 0.000 0.522 242 Q N -0.426 119.691 119.800 0.529 0.000 2.135 242 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 242 Q C 2.246 178.379 176.000 0.221 0.000 0.981 242 Q CA 1.787 57.821 55.803 0.385 0.000 0.856 242 Q CB -0.278 28.742 28.738 0.470 0.000 0.902 242 Q HN 0.532 nan 8.270 nan 0.000 0.425 243 C N 0.114 119.510 119.300 0.159 0.000 2.436 243 C HA -0.143 4.317 4.460 0.001 0.000 0.277 243 C C 2.664 177.516 174.990 -0.230 0.000 1.241 243 C CA 1.144 60.121 59.018 -0.068 0.000 1.721 243 C CB -0.904 26.575 27.740 -0.435 0.000 2.043 243 C HN 0.627 nan 8.230 nan 0.000 0.472 244 Q N 0.789 120.473 119.800 -0.192 0.000 2.152 244 Q HA -0.143 4.197 4.340 0.001 0.000 0.206 244 Q C 1.759 177.804 176.000 0.075 0.000 0.985 244 Q CA 1.880 57.756 55.803 0.122 0.000 0.863 244 Q CB -0.395 28.500 28.738 0.262 0.000 0.904 244 Q HN 0.696 nan 8.270 nan 0.000 0.422 245 I N -0.268 120.297 120.570 -0.007 0.000 2.202 245 I HA -0.276 3.894 4.170 0.001 0.000 0.242 245 I C 2.257 178.287 176.117 -0.145 0.000 1.091 245 I CA 1.384 62.621 61.300 -0.105 0.000 1.368 245 I CB -0.234 37.622 38.000 -0.241 0.000 1.058 245 I HN 0.305 nan 8.210 nan 0.000 0.410 246 Q N -0.381 119.254 119.800 -0.275 0.000 2.269 246 Q HA 0.002 4.342 4.340 0.001 0.000 0.201 246 Q C 1.454 177.180 176.000 -0.455 0.000 0.946 246 Q CA 1.166 56.687 55.803 -0.470 0.000 0.877 246 Q CB 0.240 28.508 28.738 -0.784 0.000 0.963 246 Q HN 0.515 nan 8.270 nan 0.000 0.472 247 F N -0.770 119.262 119.950 0.136 0.000 2.746 247 F HA 0.365 4.892 4.527 0.001 0.000 0.313 247 F C 1.172 177.096 175.800 0.207 0.000 1.095 247 F CA -0.019 58.089 58.000 0.181 0.000 1.224 247 F CB 1.009 40.085 39.000 0.127 0.000 1.060 247 F HN 0.055 nan 8.300 nan 0.000 0.584 248 G N 0.935 109.924 108.800 0.315 0.000 2.660 248 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 248 G HA3 -0.180 3.781 3.960 0.001 0.000 0.215 248 G C -2.881 172.249 174.900 0.384 0.000 1.345 248 G CA -1.476 43.789 45.100 0.275 0.000 0.877 248 G HN -0.059 nan 8.290 nan 0.000 0.549 249 P HA 0.059 nan 4.420 nan 0.000 0.266 249 P C 0.176 177.591 177.300 0.192 0.000 1.186 249 P CA 0.189 63.419 63.100 0.216 0.000 0.767 249 P CB 0.196 31.966 31.700 0.117 0.000 0.820 250 H N 3.678 122.629 119.070 -0.199 0.000 3.004 250 H HA 0.010 4.566 4.556 0.001 0.000 0.316 250 H C -0.111 175.135 175.328 -0.136 0.000 1.014 250 H CA 0.330 56.102 56.048 -0.460 0.000 1.454 250 H CB 0.146 29.442 29.762 -0.778 0.000 1.472 250 H HN 0.226 nan 8.280 nan 0.000 0.571 251 N N 4.929 123.331 118.700 -0.497 0.000 2.609 251 N HA 0.013 4.754 4.740 0.001 0.000 0.234 251 N C 0.599 175.570 175.510 -0.899 0.000 1.001 251 N CA -0.305 52.354 53.050 -0.652 0.000 0.926 251 N CB 0.485 38.511 38.487 -0.768 0.000 1.130 251 N HN 0.699 nan 8.380 nan 0.000 0.510 252 E N 1.607 121.449 120.200 -0.596 0.000 2.114 252 E HA -0.280 4.071 4.350 0.001 0.000 0.199 252 E C 0.843 177.204 176.600 -0.397 0.000 1.008 252 E CA 1.619 57.779 56.400 -0.399 0.000 0.810 252 E CB 0.249 29.869 29.700 -0.134 0.000 0.739 252 E HN 0.730 nan 8.360 nan 0.000 0.456 253 Q N -0.085 119.491 119.800 -0.373 0.000 2.230 253 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 253 Q C 1.994 177.764 176.000 -0.385 0.000 0.963 253 Q CA 0.937 56.554 55.803 -0.309 0.000 0.866 253 Q CB 0.021 28.613 28.738 -0.244 0.000 0.931 253 Q HN 0.097 nan 8.270 nan 0.000 0.452 254 K N 0.294 120.336 120.400 -0.597 0.000 2.329 254 K HA 0.022 4.343 4.320 0.001 0.000 0.198 254 K C -0.040 175.990 176.600 -0.949 0.000 1.085 254 K CA 0.114 55.970 56.287 -0.718 0.000 0.961 254 K CB 0.476 32.474 32.500 -0.837 0.000 0.971 254 K HN 0.212 nan 8.250 nan 0.000 0.502 255 H N 2.207 120.658 119.070 -1.031 0.000 3.014 255 H HA 0.130 4.686 4.556 0.001 0.000 0.266 255 H C -0.749 173.675 175.328 -1.506 0.000 1.455 255 H CA -0.495 54.778 56.048 -1.291 0.000 1.402 255 H CB 0.334 29.438 29.762 -1.097 0.000 1.626 255 H HN 0.147 nan 8.280 nan 0.000 0.520 256 K N 0.978 120.872 120.400 -0.842 0.000 2.499 256 K HA 0.491 4.812 4.320 0.001 0.000 0.277 256 K C -3.410 173.282 176.600 0.154 0.000 1.025 256 K CA -2.653 53.368 56.287 -0.444 0.000 0.900 256 K CB 1.027 33.389 32.500 -0.230 0.000 1.494 256 K HN -0.033 nan 8.250 nan 0.000 0.442 257 P HA -0.071 nan 4.420 nan 0.000 0.259 257 P C 0.488 177.911 177.300 0.206 0.000 1.163 257 P CA 2.137 65.401 63.100 0.274 0.000 0.760 257 P CB 0.246 32.050 31.700 0.174 0.000 0.762 258 G N 2.353 111.279 108.800 0.211 0.000 2.232 258 G HA2 -0.352 3.609 3.960 0.001 0.000 0.226 258 G HA3 -0.352 3.609 3.960 0.001 0.000 0.226 258 G C 0.716 175.725 174.900 0.181 0.000 0.996 258 G CA 0.168 45.361 45.100 0.155 0.000 0.626 258 G HN 0.511 nan 8.290 nan 0.000 0.509 259 F N 1.594 121.604 119.950 0.100 0.000 2.187 259 F HA 0.472 5.000 4.527 0.001 0.000 0.295 259 F C 1.313 177.151 175.800 0.063 0.000 1.091 259 F CA 0.608 58.645 58.000 0.061 0.000 1.308 259 F CB -0.057 38.965 39.000 0.036 0.000 1.030 259 F HN 0.139 nan 8.300 nan 0.000 0.487 260 L N 1.360 122.552 121.223 -0.051 0.000 2.417 260 L HA 0.154 4.495 4.340 0.001 0.000 0.268 260 L C 0.011 176.850 176.870 -0.051 0.000 1.158 260 L CA -0.385 54.329 54.840 -0.210 0.000 0.819 260 L CB 0.610 42.515 42.059 -0.257 0.000 1.112 260 L HN -0.024 nan 8.230 nan 0.000 0.458 261 E N 2.300 122.538 120.200 0.062 0.000 1.932 261 E HA 0.148 4.499 4.350 0.001 0.000 0.259 261 E C 0.799 177.538 176.600 0.232 0.000 1.099 261 E CA -0.041 56.432 56.400 0.122 0.000 0.970 261 E CB 0.063 29.837 29.700 0.125 0.000 1.143 261 E HN 0.505 nan 8.360 nan 0.000 0.441 262 L N 2.912 124.236 121.223 0.168 0.000 2.171 262 L HA -0.343 3.997 4.340 0.001 0.000 0.216 262 L C 1.820 178.811 176.870 0.203 0.000 1.084 262 L CA 1.657 56.614 54.840 0.196 0.000 0.771 262 L CB -0.442 41.697 42.059 0.132 0.000 0.890 262 L HN 0.485 nan 8.230 nan 0.000 0.437 263 K N -0.377 120.107 120.400 0.141 0.000 2.209 263 K HA -0.140 4.180 4.320 0.001 0.000 0.204 263 K C 1.072 177.709 176.600 0.061 0.000 1.048 263 K CA 1.234 57.573 56.287 0.087 0.000 0.940 263 K CB -0.160 32.371 32.500 0.052 0.000 0.729 263 K HN 0.380 nan 8.250 nan 0.000 0.451 264 D N -0.635 119.812 120.400 0.079 0.000 2.339 264 D HA 0.038 4.678 4.640 0.001 0.000 0.217 264 D C 0.602 176.690 176.300 -0.352 0.000 1.050 264 D CA 0.583 54.509 54.000 -0.125 0.000 0.856 264 D CB 0.258 40.946 40.800 -0.187 0.000 0.922 264 D HN 0.173 nan 8.370 nan 0.000 0.518 265 F N -0.233 119.746 119.950 0.050 0.000 2.831 265 F HA 0.298 4.826 4.527 0.001 0.000 0.334 265 F C 0.578 176.429 175.800 0.085 0.000 1.071 265 F CA -0.036 58.005 58.000 0.069 0.000 1.172 265 F CB 1.134 40.174 39.000 0.067 0.000 1.054 265 F HN -0.262 nan 8.300 nan 0.000 0.572 266 L N 0.004 121.363 121.223 0.226 0.000 2.393 266 L HA 0.509 4.849 4.340 0.001 0.000 0.260 266 L C -2.614 174.347 176.870 0.151 0.000 1.002 266 L CA -2.241 52.728 54.840 0.216 0.000 0.818 266 L CB 2.221 44.438 42.059 0.264 0.000 1.369 266 L HN -0.350 nan 8.230 nan 0.000 0.412 267 P HA 0.022 nan 4.420 nan 0.000 0.268 267 P C 0.196 177.491 177.300 -0.008 0.000 1.205 267 P CA -0.163 62.953 63.100 0.026 0.000 0.771 267 P CB 0.704 32.387 31.700 -0.028 0.000 0.858 268 K N 3.759 124.133 120.400 -0.044 0.000 2.144 268 K HA -0.274 4.046 4.320 0.001 0.000 0.209 268 K C 1.515 178.070 176.600 -0.074 0.000 1.047 268 K CA 2.220 58.483 56.287 -0.040 0.000 0.927 268 K CB -0.063 32.406 32.500 -0.051 0.000 0.716 268 K HN 0.588 nan 8.250 nan 0.000 0.454 269 E N -1.082 118.999 120.200 -0.199 0.000 2.333 269 E HA -0.209 4.142 4.350 0.001 0.000 0.198 269 E C 1.156 177.622 176.600 -0.224 0.000 1.007 269 E CA 1.219 57.449 56.400 -0.283 0.000 0.845 269 E CB -0.254 29.162 29.700 -0.473 0.000 0.766 269 E HN 0.602 nan 8.360 nan 0.000 0.507 270 Y N 0.211 120.549 120.300 0.064 0.000 2.458 270 Y HA 0.269 4.819 4.550 0.001 0.000 0.254 270 Y C 2.015 177.978 175.900 0.105 0.000 1.120 270 Y CA -0.635 57.526 58.100 0.100 0.000 1.282 270 Y CB 0.292 38.951 38.460 0.332 0.000 1.109 270 Y HN -0.053 nan 8.280 nan 0.000 0.526 271 I N 0.562 121.259 120.570 0.211 0.000 2.185 271 I HA -0.391 3.780 4.170 0.001 0.000 0.246 271 I C 2.181 178.366 176.117 0.114 0.000 1.088 271 I CA 1.598 62.993 61.300 0.158 0.000 1.347 271 I CB -0.261 37.799 38.000 0.099 0.000 1.041 271 I HN 0.108 nan 8.210 nan 0.000 0.415 272 K N 0.615 121.057 120.400 0.070 0.000 2.211 272 K HA -0.196 4.125 4.320 0.001 0.000 0.204 272 K C 1.992 178.601 176.600 0.016 0.000 1.047 272 K CA 1.235 57.542 56.287 0.033 0.000 0.935 272 K CB -0.050 32.454 32.500 0.006 0.000 0.728 272 K HN 0.386 nan 8.250 nan 0.000 0.452 273 Q N 0.269 120.066 119.800 -0.005 0.000 2.432 273 Q HA 0.061 4.402 4.340 0.001 0.000 0.205 273 Q C -0.736 175.317 176.000 0.089 0.000 0.945 273 Q CA 0.108 55.850 55.803 -0.101 0.000 0.924 273 Q CB 0.290 28.679 28.738 -0.581 0.000 1.016 273 Q HN 0.076 nan 8.270 nan 0.000 0.503 274 K N 0.369 120.868 120.400 0.164 0.000 5.163 274 K HA -0.189 4.131 4.320 0.001 0.000 0.320 274 K C 0.334 177.076 176.600 0.237 0.000 0.822 274 K CA 0.269 56.662 56.287 0.177 0.000 0.981 274 K CB -1.340 31.229 32.500 0.115 0.000 1.877 274 K HN 0.458 nan 8.250 nan 0.000 0.400 275 G N 1.656 110.632 108.800 0.294 0.000 3.332 275 G HA2 -0.083 3.877 3.960 0.001 0.000 0.242 275 G HA3 -0.083 3.877 3.960 0.001 0.000 0.242 275 G C 1.011 175.894 174.900 -0.028 0.000 1.276 275 G CA -0.089 45.112 45.100 0.168 0.000 0.988 275 G HN 0.631 nan 8.290 nan 0.000 0.517 276 E N 0.422 120.621 120.200 -0.002 0.000 2.086 276 E HA -0.214 4.137 4.350 0.001 0.000 0.200 276 E C 2.551 179.126 176.600 -0.042 0.000 1.012 276 E CA 1.047 57.388 56.400 -0.098 0.000 0.812 276 E CB 0.015 29.747 29.700 0.053 0.000 0.743 276 E HN 0.410 nan 8.360 nan 0.000 0.453 277 R N 0.152 120.705 120.500 0.088 0.000 2.096 277 R HA -0.129 4.211 4.340 0.001 0.000 0.235 277 R C 2.305 178.627 176.300 0.035 0.000 1.127 277 R CA 1.496 57.675 56.100 0.132 0.000 0.968 277 R CB -0.053 30.308 30.300 0.103 0.000 0.861 277 R HN 0.080 nan 8.270 nan 0.000 0.440 278 K N 0.313 120.682 120.400 -0.051 0.000 2.097 278 K HA -0.054 4.267 4.320 0.001 0.000 0.205 278 K C 2.035 178.523 176.600 -0.187 0.000 1.050 278 K CA 1.106 57.315 56.287 -0.130 0.000 0.938 278 K CB -0.071 32.300 32.500 -0.214 0.000 0.718 278 K HN 0.144 nan 8.250 nan 0.000 0.442 279 I N 0.339 120.751 120.570 -0.263 0.000 2.226 279 I HA -0.259 3.912 4.170 0.001 0.000 0.245 279 I C 1.905 177.856 176.117 -0.278 0.000 1.100 279 I CA 1.562 62.657 61.300 -0.342 0.000 1.374 279 I CB -0.272 37.419 38.000 -0.515 0.000 1.057 279 I HN 0.078 nan 8.210 nan 0.000 0.413 280 F N 0.127 120.073 119.950 -0.006 0.000 2.407 280 F HA -0.109 4.418 4.527 0.001 0.000 0.299 280 F C 2.512 178.186 175.800 -0.210 0.000 1.097 280 F CA 0.534 58.518 58.000 -0.026 0.000 1.422 280 F CB -0.272 38.780 39.000 0.086 0.000 1.067 280 F HN -0.012 nan 8.300 nan 0.000 0.539 281 M N -0.223 119.371 119.600 -0.011 0.000 2.132 281 M HA -0.152 4.329 4.480 0.001 0.000 0.263 281 M C 2.580 178.807 176.300 -0.120 0.000 1.065 281 M CA 1.639 56.888 55.300 -0.086 0.000 1.122 281 M CB -0.587 31.967 32.600 -0.077 0.000 1.365 281 M HN 0.185 nan 8.290 nan 0.000 0.411 282 A N -0.766 121.976 122.820 -0.131 0.000 1.930 282 A HA -0.206 4.114 4.320 0.001 0.000 0.217 282 A C 1.904 179.421 177.584 -0.112 0.000 1.175 282 A CA 1.656 53.579 52.037 -0.190 0.000 0.627 282 A CB -1.199 17.644 19.000 -0.262 0.000 0.815 282 A HN 0.610 nan 8.150 nan 0.000 0.443 283 H N -0.556 118.436 119.070 -0.129 0.000 2.321 283 H HA -0.126 4.430 4.556 0.001 0.000 0.300 283 H C 2.248 177.538 175.328 -0.062 0.000 1.087 283 H CA 1.638 57.679 56.048 -0.011 0.000 1.319 283 H CB -0.018 29.878 29.762 0.224 0.000 1.379 283 H HN 0.467 nan 8.280 nan 0.000 0.501 284 K N 0.282 120.527 120.400 -0.258 0.000 2.063 284 K HA -0.149 4.171 4.320 0.001 0.000 0.208 284 K C 1.764 178.297 176.600 -0.111 0.000 1.048 284 K CA 1.555 57.655 56.287 -0.312 0.000 0.928 284 K CB 0.054 32.305 32.500 -0.416 0.000 0.713 284 K HN 0.329 nan 8.250 nan 0.000 0.442 285 N N 0.428 119.070 118.700 -0.098 0.000 2.519 285 N HA -0.133 4.607 4.740 0.001 0.000 0.186 285 N C 1.309 176.807 175.510 -0.020 0.000 1.062 285 N CA 0.858 53.868 53.050 -0.067 0.000 0.910 285 N CB -0.385 38.043 38.487 -0.099 0.000 0.958 285 N HN 0.307 nan 8.380 nan 0.000 0.445 286 C N -0.409 118.904 119.300 0.022 0.000 2.514 286 C HA 0.238 4.698 4.460 0.001 0.000 0.271 286 C C 1.875 176.921 174.990 0.093 0.000 1.399 286 C CA 0.215 59.292 59.018 0.098 0.000 1.765 286 C CB -1.269 26.587 27.740 0.193 0.000 1.893 286 C HN 0.594 nan 8.230 nan 0.000 0.531 287 G N 1.642 110.478 108.800 0.061 0.000 2.611 287 G HA2 -0.314 3.647 3.960 0.001 0.000 0.301 287 G HA3 -0.314 3.647 3.960 0.001 0.000 0.301 287 G C 0.328 175.275 174.900 0.078 0.000 1.233 287 G CA 0.628 45.759 45.100 0.051 0.000 0.993 287 G HN 0.446 nan 8.290 nan 0.000 0.553 288 N N 1.150 119.889 118.700 0.065 0.000 2.346 288 N HA 0.139 4.880 4.740 0.001 0.000 0.225 288 N C 1.005 176.560 175.510 0.076 0.000 1.144 288 N CA 0.168 53.260 53.050 0.070 0.000 0.837 288 N CB 0.080 38.596 38.487 0.049 0.000 1.069 288 N HN 0.588 nan 8.380 nan 0.000 0.487 289 M N 1.607 121.263 119.600 0.094 0.000 2.248 289 M HA -0.071 4.410 4.480 0.001 0.000 0.343 289 M C 0.757 177.106 176.300 0.083 0.000 1.243 289 M CA 0.266 55.621 55.300 0.092 0.000 1.025 289 M CB 0.503 33.183 32.600 0.133 0.000 1.759 289 M HN 0.166 nan 8.290 nan 0.000 0.452 290 S N 3.082 118.814 115.700 0.054 0.000 2.600 290 S HA 0.066 4.536 4.470 0.001 0.000 0.265 290 S C 0.831 175.444 174.600 0.022 0.000 1.325 290 S CA -0.123 58.099 58.200 0.036 0.000 1.002 290 S CB 1.203 64.415 63.200 0.019 0.000 0.921 290 S HN 0.918 nan 8.310 nan 0.000 0.554 291 E N 0.334 120.535 120.200 0.002 0.000 2.058 291 E HA -0.178 4.173 4.350 0.001 0.000 0.194 291 E C 1.654 178.205 176.600 -0.081 0.000 0.997 291 E CA 1.388 57.763 56.400 -0.041 0.000 0.801 291 E CB -0.163 29.507 29.700 -0.049 0.000 0.746 291 E HN 0.718 nan 8.360 nan 0.000 0.450 292 I N 1.747 122.283 120.570 -0.058 0.000 2.118 292 I HA -0.269 3.902 4.170 0.001 0.000 0.241 292 I C 2.421 178.498 176.117 -0.067 0.000 1.070 292 I CA 1.415 62.676 61.300 -0.064 0.000 1.327 292 I CB -1.369 36.609 38.000 -0.036 0.000 1.034 292 I HN 0.225 nan 8.210 nan 0.000 0.405 293 E N 0.855 121.032 120.200 -0.039 0.000 2.038 293 E HA -0.183 4.168 4.350 0.001 0.000 0.195 293 E C 2.326 178.885 176.600 -0.068 0.000 1.000 293 E CA 1.553 57.933 56.400 -0.034 0.000 0.803 293 E CB -0.375 29.327 29.700 0.002 0.000 0.750 293 E HN 0.467 nan 8.360 nan 0.000 0.448 294 A N 1.660 124.454 122.820 -0.042 0.000 1.927 294 A HA -0.275 4.045 4.320 0.001 0.000 0.220 294 A C 2.111 179.585 177.584 -0.182 0.000 1.185 294 A CA 2.151 54.159 52.037 -0.049 0.000 0.639 294 A CB -0.470 18.559 19.000 0.048 0.000 0.820 294 A HN 0.172 nan 8.150 nan 0.000 0.451 295 K N -0.736 119.531 120.400 -0.223 0.000 2.057 295 K HA -0.039 4.282 4.320 0.001 0.000 0.206 295 K C 1.905 178.457 176.600 -0.080 0.000 1.050 295 K CA 1.315 57.432 56.287 -0.282 0.000 0.935 295 K CB -0.338 31.946 32.500 -0.360 0.000 0.715 295 K HN 0.325 nan 8.250 nan 0.000 0.439 296 V N 1.606 121.470 119.914 -0.084 0.000 2.295 296 V HA -0.239 3.882 4.120 0.001 0.000 0.246 296 V C 2.226 178.274 176.094 -0.075 0.000 1.049 296 V CA 1.640 63.912 62.300 -0.047 0.000 1.024 296 V CB -0.470 31.325 31.823 -0.046 0.000 0.648 296 V HN 0.287 nan 8.190 nan 0.000 0.447 297 R N -1.268 119.117 120.500 -0.192 0.000 2.096 297 R HA -0.194 4.147 4.340 0.001 0.000 0.235 297 R C 2.281 178.349 176.300 -0.388 0.000 1.127 297 R CA 1.997 57.886 56.100 -0.351 0.000 0.968 297 R CB -0.548 29.380 30.300 -0.620 0.000 0.861 297 R HN 0.636 nan 8.270 nan 0.000 0.440 298 Y N 1.197 121.231 120.300 -0.444 0.000 2.089 298 Y HA -0.259 4.291 4.550 0.001 0.000 0.282 298 Y C 2.341 178.338 175.900 0.161 0.000 1.139 298 Y CA 1.473 59.551 58.100 -0.036 0.000 1.123 298 Y CB -0.198 38.386 38.460 0.205 0.000 0.980 298 Y HN -0.250 nan 8.280 nan 0.000 0.493 299 V N 0.943 121.097 119.914 0.399 0.000 2.324 299 V HA -0.363 3.757 4.120 0.001 0.000 0.250 299 V C 2.162 178.316 176.094 0.100 0.000 1.060 299 V CA 2.371 64.832 62.300 0.268 0.000 1.042 299 V CB -0.566 31.359 31.823 0.170 0.000 0.650 299 V HN 0.389 nan 8.190 nan 0.000 0.450 300 K N -0.731 119.689 120.400 0.033 0.000 2.148 300 K HA -0.124 4.197 4.320 0.001 0.000 0.204 300 K C 2.040 178.633 176.600 -0.012 0.000 1.050 300 K CA 1.053 57.324 56.287 -0.026 0.000 0.942 300 K CB -0.257 32.219 32.500 -0.040 0.000 0.724 300 K HN 0.280 nan 8.250 nan 0.000 0.446 301 L N 0.970 122.208 121.223 0.026 0.000 2.093 301 L HA -0.074 4.267 4.340 0.001 0.000 0.208 301 L C 2.130 179.127 176.870 0.212 0.000 1.085 301 L CA 1.484 56.339 54.840 0.024 0.000 0.755 301 L CB -0.519 41.446 42.059 -0.157 0.000 0.904 301 L HN 0.074 nan 8.230 nan 0.000 0.435 302 A N -0.281 122.746 122.820 0.344 0.000 1.855 302 A HA -0.201 4.119 4.320 0.001 0.000 0.215 302 A C 2.371 180.020 177.584 0.108 0.000 1.191 302 A CA 1.672 53.951 52.037 0.404 0.000 0.613 302 A CB -0.538 18.664 19.000 0.336 0.000 0.829 302 A HN 0.464 nan 8.150 nan 0.000 0.442 303 R N 0.415 120.703 120.500 -0.353 0.000 2.241 303 R HA -0.087 4.253 4.340 0.001 0.000 0.224 303 R C 2.260 178.394 176.300 -0.277 0.000 1.101 303 R CA 1.342 56.954 56.100 -0.814 0.000 0.995 303 R CB -0.304 29.637 30.300 -0.598 0.000 0.870 303 R HN 0.711 nan 8.270 nan 0.000 0.463 304 S N 0.056 115.715 115.700 -0.069 0.000 2.496 304 S HA 0.071 4.541 4.470 0.001 0.000 0.224 304 S C 0.873 175.520 174.600 0.079 0.000 0.996 304 S CA -0.052 58.150 58.200 0.003 0.000 0.927 304 S CB -0.010 63.192 63.200 0.002 0.000 0.774 304 S HN 0.084 nan 8.310 nan 0.000 0.524 305 L N 1.585 122.914 121.223 0.176 0.000 2.395 305 L HA 0.349 4.689 4.340 0.001 0.000 0.269 305 L C 1.435 178.454 176.870 0.248 0.000 1.133 305 L CA -0.466 54.519 54.840 0.242 0.000 0.812 305 L CB 0.565 42.857 42.059 0.389 0.000 1.125 305 L HN 0.094 nan 8.230 nan 0.000 0.452 306 K N 0.298 120.819 120.400 0.203 0.000 2.439 306 K HA -0.077 4.244 4.320 0.001 0.000 0.197 306 K C 1.548 178.293 176.600 0.243 0.000 1.041 306 K CA 1.290 57.685 56.287 0.181 0.000 0.970 306 K CB 0.021 32.602 32.500 0.134 0.000 0.773 306 K HN 0.812 nan 8.250 nan 0.000 0.479 307 T N -2.356 112.404 114.554 0.343 0.000 3.100 307 T HA -0.052 4.298 4.350 0.001 0.000 0.253 307 T C 0.491 175.317 174.700 0.210 0.000 1.118 307 T CA -0.290 62.085 62.100 0.458 0.000 1.058 307 T CB -0.321 68.846 68.868 0.497 0.000 0.953 307 T HN 0.073 nan 8.240 nan 0.000 0.515 308 Y N 2.856 123.140 120.300 -0.028 0.000 2.620 308 Y HA 0.373 4.923 4.550 0.001 0.000 0.330 308 Y C 1.335 177.110 175.900 -0.207 0.000 1.186 308 Y CA 0.414 58.297 58.100 -0.362 0.000 1.467 308 Y CB -0.191 38.207 38.460 -0.103 0.000 1.262 308 Y HN 0.431 nan 8.280 nan 0.000 0.550 309 G N 3.905 112.120 108.800 -0.975 0.000 2.221 309 G HA2 -0.199 3.762 3.960 0.001 0.000 0.265 309 G HA3 -0.199 3.762 3.960 0.001 0.000 0.265 309 G C -0.920 173.790 174.900 -0.317 0.000 1.041 309 G CA 0.232 44.950 45.100 -0.638 0.000 0.807 309 G HN 0.738 nan 8.290 nan 0.000 0.502 310 V N 0.100 119.856 119.914 -0.264 0.000 2.555 310 V HA 0.643 4.763 4.120 0.001 0.000 0.302 310 V C 0.545 176.448 176.094 -0.318 0.000 1.038 310 V CA -0.523 61.587 62.300 -0.316 0.000 0.887 310 V CB 2.083 33.625 31.823 -0.469 0.000 0.991 310 V HN 0.312 nan 8.190 nan 0.000 0.434 311 S N 4.666 120.195 115.700 -0.285 0.000 2.416 311 S HA 0.590 5.061 4.470 0.001 0.000 0.287 311 S C -0.592 173.851 174.600 -0.262 0.000 1.139 311 S CA -0.135 57.958 58.200 -0.179 0.000 1.058 311 S CB -0.185 63.013 63.200 -0.004 0.000 0.967 311 S HN 0.437 nan 8.310 nan 0.000 0.495 312 F N 2.383 122.238 119.950 -0.159 0.000 2.432 312 F HA 0.644 5.172 4.527 0.001 0.000 0.329 312 F C -0.221 175.344 175.800 -0.393 0.000 1.076 312 F CA -0.867 57.079 58.000 -0.090 0.000 1.018 312 F CB 1.128 40.110 39.000 -0.030 0.000 1.201 312 F HN 0.382 nan 8.300 nan 0.000 0.489 313 F N 2.515 122.609 119.950 0.241 0.000 2.557 313 F HA 0.417 4.945 4.527 0.001 0.000 0.316 313 F C -0.749 175.140 175.800 0.149 0.000 1.141 313 F CA -0.901 57.174 58.000 0.124 0.000 0.922 313 F CB 1.612 40.634 39.000 0.037 0.000 1.194 313 F HN 0.125 nan 8.300 nan 0.000 0.443 314 L N 5.809 127.165 121.223 0.222 0.000 2.313 314 L HA 0.714 5.054 4.340 0.001 0.000 0.282 314 L C -0.429 176.547 176.870 0.175 0.000 1.092 314 L CA -0.223 54.717 54.840 0.166 0.000 0.831 314 L CB 0.382 42.491 42.059 0.084 0.000 1.159 314 L HN 0.472 nan 8.230 nan 0.000 0.442 315 V N 1.985 122.008 119.914 0.182 0.000 3.126 315 V HA 0.676 4.796 4.120 0.001 0.000 0.314 315 V C -0.615 175.553 176.094 0.123 0.000 1.138 315 V CA -1.132 61.260 62.300 0.154 0.000 1.034 315 V CB 1.932 33.864 31.823 0.182 0.000 1.075 315 V HN 0.679 nan 8.190 nan 0.000 0.442 316 K N 1.077 121.532 120.400 0.091 0.000 2.244 316 K HA 0.612 4.932 4.320 0.001 0.000 0.260 316 K C -0.887 175.750 176.600 0.062 0.000 0.951 316 K CA -0.392 55.938 56.287 0.073 0.000 0.826 316 K CB 2.007 34.538 32.500 0.052 0.000 1.108 316 K HN 0.805 nan 8.250 nan 0.000 0.433 317 E N 1.773 122.020 120.200 0.078 0.000 2.195 317 E HA 0.177 4.528 4.350 0.001 0.000 0.271 317 E C -0.994 175.644 176.600 0.063 0.000 0.923 317 E CA -1.084 55.360 56.400 0.074 0.000 0.790 317 E CB 1.775 31.564 29.700 0.149 0.000 1.155 317 E HN 0.074 nan 8.360 nan 0.000 0.402 318 K N 3.407 123.836 120.400 0.048 0.000 2.285 318 K HA 0.225 4.545 4.320 0.001 0.000 0.286 318 K C -0.943 175.694 176.600 0.063 0.000 1.072 318 K CA -0.042 56.273 56.287 0.045 0.000 0.913 318 K CB 0.383 32.900 32.500 0.029 0.000 1.067 318 K HN 0.411 nan 8.250 nan 0.000 0.479 319 M N 3.928 123.563 119.600 0.059 0.000 2.508 319 M HA 0.299 4.780 4.480 0.001 0.000 0.327 319 M C 0.005 176.333 176.300 0.046 0.000 1.160 319 M CA -1.117 54.219 55.300 0.061 0.000 0.980 319 M CB 1.586 34.223 32.600 0.062 0.000 1.693 319 M HN 0.521 nan 8.290 nan 0.000 0.452 320 K N 0.881 121.308 120.400 0.045 0.000 2.298 320 K HA 0.399 4.719 4.320 0.001 0.000 0.280 320 K C 0.600 177.217 176.600 0.029 0.000 1.032 320 K CA 0.822 57.129 56.287 0.034 0.000 0.958 320 K CB 0.401 32.920 32.500 0.032 0.000 0.978 320 K HN 0.893 nan 8.250 nan 0.000 0.472 321 G N 2.388 111.202 108.800 0.024 0.000 2.159 321 G HA2 -0.234 3.726 3.960 0.001 0.000 0.227 321 G HA3 -0.234 3.726 3.960 0.001 0.000 0.227 321 G C -0.715 174.197 174.900 0.021 0.000 0.986 321 G CA 0.344 45.456 45.100 0.021 0.000 0.651 321 G HN 0.900 nan 8.290 nan 0.000 0.523 322 K N -1.239 119.175 120.400 0.023 0.000 2.592 322 K HA 0.347 4.668 4.320 0.001 0.000 0.259 322 K C 0.329 176.942 176.600 0.022 0.000 0.937 322 K CA -0.706 55.594 56.287 0.022 0.000 0.874 322 K CB 0.253 32.768 32.500 0.024 0.000 1.339 322 K HN -0.076 nan 8.250 nan 0.000 0.425 323 N N 1.451 120.162 118.700 0.019 0.000 2.171 323 N HA -0.113 4.627 4.740 0.001 0.000 0.184 323 N C -0.040 175.483 175.510 0.020 0.000 1.021 323 N CA 0.811 53.872 53.050 0.018 0.000 0.854 323 N CB 0.032 38.528 38.487 0.014 0.000 0.994 323 N HN 0.533 nan 8.380 nan 0.000 0.426 324 K N 2.327 122.739 120.400 0.021 0.000 2.319 324 K HA 0.027 4.348 4.320 0.001 0.000 0.277 324 K C -0.030 176.587 176.600 0.029 0.000 1.111 324 K CA -0.046 56.254 56.287 0.023 0.000 1.093 324 K CB -0.038 32.475 32.500 0.021 0.000 0.910 324 K HN 0.099 nan 8.250 nan 0.000 0.452 325 L N 3.763 125.003 121.223 0.030 0.000 2.506 325 L HA -0.005 4.335 4.340 0.001 0.000 0.281 325 L C 0.078 176.974 176.870 0.044 0.000 1.228 325 L CA -0.279 54.583 54.840 0.037 0.000 0.850 325 L CB 0.494 42.574 42.059 0.035 0.000 1.110 325 L HN 0.290 nan 8.230 nan 0.000 0.496 326 V N 3.319 123.267 119.914 0.056 0.000 2.398 326 V HA 0.283 4.404 4.120 0.001 0.000 0.286 326 V C -2.115 174.025 176.094 0.076 0.000 1.026 326 V CA -1.787 60.551 62.300 0.063 0.000 0.868 326 V CB 1.406 33.271 31.823 0.071 0.000 0.982 326 V HN 0.616 nan 8.190 nan 0.000 0.443 327 P HA 0.442 nan 4.420 nan 0.000 0.271 327 P C -0.635 176.723 177.300 0.097 0.000 1.216 327 P CA -0.268 62.878 63.100 0.076 0.000 0.771 327 P CB 0.641 32.373 31.700 0.053 0.000 0.864 328 R N 2.490 123.066 120.500 0.128 0.000 2.707 328 R HA 0.533 4.874 4.340 0.001 0.000 0.272 328 R C -1.593 174.823 176.300 0.193 0.000 1.011 328 R CA -0.676 55.521 56.100 0.162 0.000 0.893 328 R CB 1.027 31.458 30.300 0.218 0.000 1.233 328 R HN 0.323 nan 8.270 nan 0.000 0.464 329 L N 3.994 125.337 121.223 0.199 0.000 2.257 329 L HA 0.471 4.811 4.340 0.001 0.000 0.290 329 L C -0.623 176.526 176.870 0.465 0.000 1.044 329 L CA -0.912 54.090 54.840 0.269 0.000 0.810 329 L CB 1.294 43.384 42.059 0.051 0.000 1.193 329 L HN 0.446 nan 8.230 nan 0.000 0.425 330 L N 3.948 125.475 121.223 0.507 0.000 2.265 330 L HA 0.634 4.975 4.340 0.001 0.000 0.289 330 L C 0.313 177.415 176.870 0.386 0.000 1.033 330 L CA 0.159 55.275 54.840 0.459 0.000 0.814 330 L CB 1.145 43.454 42.059 0.417 0.000 1.203 330 L HN 0.486 nan 8.230 nan 0.000 0.423 331 G N 5.930 114.806 108.800 0.126 0.000 2.389 331 G HA2 0.656 4.617 3.960 0.001 0.000 0.328 331 G HA3 0.656 4.617 3.960 0.001 0.000 0.328 331 G C -1.028 173.775 174.900 -0.160 0.000 1.133 331 G CA -0.491 44.317 45.100 -0.486 0.000 0.891 331 G HN 0.452 nan 8.290 nan 0.000 0.485 332 I N 1.228 121.698 120.570 -0.167 0.000 2.533 332 I HA 0.494 4.664 4.170 0.001 0.000 0.290 332 I C 0.285 176.366 176.117 -0.060 0.000 1.056 332 I CA -0.580 60.712 61.300 -0.013 0.000 1.057 332 I CB 1.511 39.575 38.000 0.107 0.000 1.240 332 I HN 0.696 nan 8.210 nan 0.000 0.423 333 T N 1.137 115.620 114.554 -0.119 0.000 2.864 333 T HA 0.413 4.763 4.350 0.001 0.000 0.289 333 T C 0.817 175.128 174.700 -0.648 0.000 1.082 333 T CA -0.818 61.102 62.100 -0.301 0.000 1.009 333 T CB 2.164 70.898 68.868 -0.224 0.000 1.234 333 T HN 0.710 nan 8.240 nan 0.000 0.526 334 K N -0.057 119.760 120.400 -0.972 0.000 2.360 334 K HA -0.052 4.268 4.320 0.001 0.000 0.201 334 K C 0.922 177.279 176.600 -0.404 0.000 1.046 334 K CA 1.545 57.184 56.287 -1.079 0.000 0.945 334 K CB -0.152 31.945 32.500 -0.671 0.000 0.750 334 K HN 0.735 nan 8.250 nan 0.000 0.464 335 E N -0.026 120.022 120.200 -0.253 0.000 2.572 335 E HA 0.114 4.465 4.350 0.001 0.000 0.220 335 E C 0.004 176.589 176.600 -0.025 0.000 0.945 335 E CA -0.077 56.264 56.400 -0.099 0.000 1.070 335 E CB 0.996 30.651 29.700 -0.075 0.000 1.090 335 E HN 0.557 nan 8.360 nan 0.000 0.506 336 C N -2.569 116.717 119.300 -0.023 0.000 3.284 336 C HA 0.740 5.201 4.460 0.001 0.000 0.348 336 C C -1.183 173.869 174.990 0.104 0.000 1.448 336 C CA -0.935 58.122 59.018 0.065 0.000 1.223 336 C CB 0.838 28.606 27.740 0.046 0.000 1.588 336 C HN -0.080 nan 8.230 nan 0.000 0.451 337 V N 2.058 122.102 119.914 0.217 0.000 2.656 337 V HA 0.824 4.944 4.120 0.001 0.000 0.307 337 V C -0.127 176.144 176.094 0.294 0.000 1.051 337 V CA -0.195 62.274 62.300 0.283 0.000 0.893 337 V CB 1.662 33.753 31.823 0.446 0.000 0.999 337 V HN 1.139 nan 8.190 nan 0.000 0.426 338 M N 3.262 122.989 119.600 0.212 0.000 2.484 338 M HA 0.727 5.207 4.480 0.001 0.000 0.289 338 M C -1.167 175.258 176.300 0.208 0.000 1.206 338 M CA -0.798 54.588 55.300 0.144 0.000 0.892 338 M CB 2.658 35.312 32.600 0.089 0.000 1.712 338 M HN 0.346 nan 8.290 nan 0.000 0.462 339 R N 1.844 122.419 120.500 0.125 0.000 2.255 339 R HA 0.738 5.078 4.340 0.001 0.000 0.326 339 R C -1.348 175.053 176.300 0.169 0.000 0.986 339 R CA -0.739 55.469 56.100 0.180 0.000 0.847 339 R CB 2.120 32.481 30.300 0.102 0.000 1.111 339 R HN 0.628 nan 8.270 nan 0.000 0.452 340 V N 2.581 122.637 119.914 0.236 0.000 2.555 340 V HA 0.088 4.208 4.120 0.001 0.000 0.302 340 V C 0.126 176.288 176.094 0.113 0.000 1.038 340 V CA -0.909 61.495 62.300 0.173 0.000 0.887 340 V CB 1.993 33.940 31.823 0.206 0.000 0.991 340 V HN 0.689 nan 8.190 nan 0.000 0.434 341 D N 3.287 123.733 120.400 0.077 0.000 2.450 341 D HA -0.050 4.591 4.640 0.001 0.000 0.247 341 D C 1.080 177.407 176.300 0.045 0.000 1.162 341 D CA 0.207 54.246 54.000 0.064 0.000 0.879 341 D CB 1.233 42.065 40.800 0.053 0.000 1.163 341 D HN 0.750 nan 8.370 nan 0.000 0.472 342 E N 4.040 124.269 120.200 0.049 0.000 2.204 342 E HA -0.198 4.153 4.350 0.001 0.000 0.195 342 E C 1.203 177.820 176.600 0.028 0.000 0.990 342 E CA 1.004 57.420 56.400 0.026 0.000 0.821 342 E CB 0.260 29.983 29.700 0.039 0.000 0.750 342 E HN 0.536 nan 8.360 nan 0.000 0.477 343 K N -0.400 120.031 120.400 0.051 0.000 2.172 343 K HA -0.024 4.297 4.320 0.001 0.000 0.203 343 K C 2.125 178.793 176.600 0.113 0.000 1.040 343 K CA 1.312 57.649 56.287 0.083 0.000 0.974 343 K CB 0.006 32.545 32.500 0.066 0.000 0.857 343 K HN 0.111 nan 8.250 nan 0.000 0.464 344 T N -1.466 113.134 114.554 0.078 0.000 3.067 344 T HA 0.111 4.461 4.350 0.001 0.000 0.257 344 T C 0.362 175.102 174.700 0.067 0.000 1.105 344 T CA 0.401 62.544 62.100 0.072 0.000 1.104 344 T CB 0.054 68.952 68.868 0.050 0.000 0.925 344 T HN 0.143 nan 8.240 nan 0.000 0.498 345 K N 0.524 120.954 120.400 0.050 0.000 3.281 345 K HA -0.108 4.213 4.320 0.001 0.000 0.295 345 K C -0.366 176.264 176.600 0.051 0.000 1.233 345 K CA 0.630 56.931 56.287 0.024 0.000 0.866 345 K CB -1.813 30.701 32.500 0.024 0.000 1.265 345 K HN 0.512 nan 8.250 nan 0.000 0.482 346 E N 0.303 120.534 120.200 0.053 0.000 2.338 346 E HA 0.128 4.479 4.350 0.001 0.000 0.272 346 E C -0.051 176.587 176.600 0.063 0.000 1.029 346 E CA -0.322 56.110 56.400 0.053 0.000 0.872 346 E CB 0.976 30.699 29.700 0.038 0.000 1.015 346 E HN -0.006 nan 8.360 nan 0.000 0.417 347 V N 5.802 125.755 119.914 0.065 0.000 2.439 347 V HA 0.025 4.145 4.120 0.001 0.000 0.271 347 V C 1.495 177.597 176.094 0.013 0.000 1.040 347 V CA 0.331 62.668 62.300 0.061 0.000 1.002 347 V CB 0.251 32.108 31.823 0.058 0.000 1.000 347 V HN 0.621 nan 8.190 nan 0.000 0.477 348 I N 3.061 123.631 120.570 0.001 0.000 2.927 348 I HA 0.154 4.324 4.170 0.001 0.000 0.268 348 I C 0.916 176.959 176.117 -0.122 0.000 1.153 348 I CA 0.630 61.908 61.300 -0.037 0.000 1.459 348 I CB 0.365 38.362 38.000 -0.005 0.000 1.149 348 I HN 0.665 nan 8.210 nan 0.000 0.443 349 Q N 1.065 120.752 119.800 -0.189 0.000 2.386 349 Q HA 0.375 4.715 4.340 0.001 0.000 0.274 349 Q C -1.605 174.113 176.000 -0.470 0.000 1.011 349 Q CA -0.541 55.017 55.803 -0.408 0.000 0.867 349 Q CB 2.340 30.720 28.738 -0.596 0.000 1.409 349 Q HN 0.107 nan 8.270 nan 0.000 0.395 350 E N 2.181 122.049 120.200 -0.554 0.000 2.317 350 E HA 0.466 4.816 4.350 0.001 0.000 0.270 350 E C -1.421 174.867 176.600 -0.521 0.000 0.885 350 E CA -0.731 55.442 56.400 -0.378 0.000 0.760 350 E CB 1.980 31.579 29.700 -0.170 0.000 1.227 350 E HN 0.426 nan 8.360 nan 0.000 0.434 351 W N 0.801 121.976 121.300 -0.208 0.000 2.819 351 W HA 0.315 4.976 4.660 0.001 0.000 0.337 351 W C -0.326 176.127 176.519 -0.110 0.000 1.077 351 W CA -0.737 56.421 57.345 -0.311 0.000 1.226 351 W CB 2.249 31.270 29.460 -0.733 0.000 1.419 351 W HN 0.370 nan 8.180 nan 0.000 0.502 352 S N 2.375 118.175 115.700 0.166 0.000 2.548 352 S HA 0.073 4.544 4.470 0.001 0.000 0.277 352 S C 1.277 176.009 174.600 0.220 0.000 1.315 352 S CA -0.494 57.791 58.200 0.142 0.000 1.050 352 S CB 1.136 64.396 63.200 0.100 0.000 0.918 352 S HN 0.492 nan 8.310 nan 0.000 0.497 353 L N 3.427 124.752 121.223 0.170 0.000 2.127 353 L HA -0.157 4.184 4.340 0.001 0.000 0.211 353 L C 2.587 179.562 176.870 0.174 0.000 1.089 353 L CA 1.579 56.525 54.840 0.177 0.000 0.757 353 L CB -0.630 41.485 42.059 0.093 0.000 0.899 353 L HN 0.926 nan 8.230 nan 0.000 0.434 354 T N -3.982 110.656 114.554 0.139 0.000 3.025 354 T HA -0.106 4.244 4.350 0.001 0.000 0.270 354 T C 1.386 176.179 174.700 0.156 0.000 1.126 354 T CA 1.074 63.249 62.100 0.126 0.000 1.105 354 T CB -0.410 68.513 68.868 0.092 0.000 0.884 354 T HN 0.297 nan 8.240 nan 0.000 0.522 355 N N 0.503 119.334 118.700 0.220 0.000 2.280 355 N HA 0.311 5.051 4.740 0.001 0.000 0.192 355 N C 0.170 175.876 175.510 0.327 0.000 1.109 355 N CA -0.093 53.115 53.050 0.263 0.000 0.855 355 N CB 0.095 38.757 38.487 0.291 0.000 0.974 355 N HN 0.510 nan 8.380 nan 0.000 0.482 356 I N 0.993 121.726 120.570 0.271 0.000 2.588 356 I HA -0.035 4.135 4.170 0.001 0.000 0.283 356 I C 1.581 177.756 176.117 0.096 0.000 1.119 356 I CA 0.189 61.548 61.300 0.099 0.000 1.419 356 I CB 1.213 39.240 38.000 0.044 0.000 1.394 356 I HN -0.033 nan 8.210 nan 0.000 0.562 357 K N 6.479 126.893 120.400 0.022 0.000 2.262 357 K HA 0.206 4.527 4.320 0.001 0.000 0.200 357 K C 0.260 176.838 176.600 -0.037 0.000 1.058 357 K CA 0.265 56.563 56.287 0.019 0.000 0.974 357 K CB 0.598 33.108 32.500 0.016 0.000 0.910 357 K HN 0.758 nan 8.250 nan 0.000 0.484 358 R N -1.585 118.863 120.500 -0.087 0.000 2.752 358 R HA 0.329 4.669 4.340 0.001 0.000 0.277 358 R C -1.987 174.209 176.300 -0.173 0.000 1.024 358 R CA -1.114 54.827 56.100 -0.266 0.000 0.866 358 R CB 0.353 30.428 30.300 -0.374 0.000 1.278 358 R HN 0.141 nan 8.270 nan 0.000 0.473 359 W N -0.810 120.307 121.300 -0.305 0.000 3.074 359 W HA 0.858 5.519 4.660 0.001 0.000 0.332 359 W C -2.042 174.256 176.519 -0.367 0.000 1.253 359 W CA -0.808 56.280 57.345 -0.429 0.000 1.180 359 W CB 1.323 30.567 29.460 -0.360 0.000 1.445 359 W HN 0.879 nan 8.180 nan 0.000 0.573 360 A N 1.377 124.015 122.820 -0.303 0.000 2.486 360 A HA 0.954 5.274 4.320 0.001 0.000 0.300 360 A C -1.457 176.058 177.584 -0.115 0.000 1.048 360 A CA -0.485 51.421 52.037 -0.218 0.000 0.696 360 A CB 1.236 20.068 19.000 -0.281 0.000 1.278 360 A HN 1.783 nan 8.150 nan 0.000 0.405 361 A N 1.094 123.957 122.820 0.072 0.000 2.386 361 A HA 0.909 5.229 4.320 0.001 0.000 0.311 361 A C 0.044 177.669 177.584 0.068 0.000 1.068 361 A CA 0.151 52.296 52.037 0.180 0.000 0.743 361 A CB 1.277 20.465 19.000 0.313 0.000 1.258 361 A HN 2.221 nan 8.150 nan 0.000 0.429 362 S N 1.422 117.155 115.700 0.056 0.000 2.709 362 S HA 0.774 5.244 4.470 0.001 0.000 0.302 362 S C -2.253 172.366 174.600 0.031 0.000 1.127 362 S CA -1.049 57.164 58.200 0.023 0.000 0.905 362 S CB 1.636 64.836 63.200 0.001 0.000 1.151 362 S HN 0.430 nan 8.310 nan 0.000 0.510 363 P HA 0.114 nan 4.420 nan 0.000 0.230 363 P C 0.210 177.522 177.300 0.021 0.000 1.158 363 P CA 0.818 63.929 63.100 0.018 0.000 0.769 363 P CB -0.006 31.700 31.700 0.011 0.000 0.807 364 K N -0.428 119.985 120.400 0.021 0.000 2.483 364 K HA 0.209 4.530 4.320 0.001 0.000 0.206 364 K C 0.370 176.986 176.600 0.027 0.000 1.086 364 K CA 0.021 56.321 56.287 0.022 0.000 1.052 364 K CB 0.955 33.464 32.500 0.014 0.000 0.904 364 K HN 0.155 nan 8.250 nan 0.000 0.557 365 S N -0.517 115.207 115.700 0.039 0.000 2.611 365 S HA 0.616 5.086 4.470 0.001 0.000 0.268 365 S C -1.762 172.909 174.600 0.119 0.000 1.156 365 S CA -0.911 57.318 58.200 0.048 0.000 0.817 365 S CB 1.517 64.716 63.200 -0.001 0.000 1.122 365 S HN 0.068 nan 8.310 nan 0.000 0.466 366 F N 0.669 120.569 119.950 -0.083 0.000 2.581 366 F HA 0.736 5.263 4.527 0.001 0.000 0.311 366 F C -1.139 174.592 175.800 -0.115 0.000 1.113 366 F CA 0.033 57.979 58.000 -0.089 0.000 0.935 366 F CB 2.254 41.191 39.000 -0.106 0.000 1.232 366 F HN 0.822 nan 8.300 nan 0.000 0.445 367 T N 6.607 120.613 114.554 -0.914 0.000 2.886 367 T HA 0.616 4.966 4.350 0.001 0.000 0.292 367 T C -1.150 173.061 174.700 -0.816 0.000 1.012 367 T CA -0.540 61.153 62.100 -0.678 0.000 0.982 367 T CB 1.664 70.263 68.868 -0.448 0.000 1.018 367 T HN 0.513 nan 8.240 nan 0.000 0.451 368 L N 2.622 123.523 121.223 -0.538 0.000 2.341 368 L HA 0.516 4.856 4.340 0.001 0.000 0.278 368 L C -0.634 175.943 176.870 -0.489 0.000 1.005 368 L CA -0.870 53.635 54.840 -0.558 0.000 0.818 368 L CB 1.688 43.383 42.059 -0.607 0.000 1.259 368 L HN 0.555 nan 8.230 nan 0.000 0.418 369 D N 2.612 122.716 120.400 -0.493 0.000 2.392 369 D HA 0.221 4.861 4.640 0.001 0.000 0.228 369 D C -0.165 175.973 176.300 -0.271 0.000 1.074 369 D CA -0.195 53.681 54.000 -0.208 0.000 0.838 369 D CB 0.969 41.646 40.800 -0.205 0.000 1.067 369 D HN 0.211 nan 8.370 nan 0.000 0.511 370 F N 1.335 121.307 119.950 0.037 0.000 2.641 370 F HA 0.268 4.796 4.527 0.001 0.000 0.302 370 F C 1.997 177.854 175.800 0.095 0.000 1.098 370 F CA -0.097 57.912 58.000 0.015 0.000 1.318 370 F CB 0.375 39.332 39.000 -0.072 0.000 1.035 370 F HN 0.631 nan 8.300 nan 0.000 0.551 371 G N 1.005 109.952 108.800 0.245 0.000 2.203 371 G HA2 -0.360 3.600 3.960 0.001 0.000 0.263 371 G HA3 -0.360 3.600 3.960 0.001 0.000 0.263 371 G C -0.108 174.928 174.900 0.226 0.000 1.012 371 G CA 0.416 45.640 45.100 0.206 0.000 0.749 371 G HN 0.401 nan 8.290 nan 0.000 0.512 372 D N -1.185 119.371 120.400 0.259 0.000 2.352 372 D HA 0.410 5.051 4.640 0.001 0.000 0.245 372 D C 1.216 177.629 176.300 0.188 0.000 1.224 372 D CA -0.569 53.576 54.000 0.241 0.000 0.879 372 D CB 0.038 41.008 40.800 0.282 0.000 1.057 372 D HN 0.290 nan 8.370 nan 0.000 0.491 373 Y N 3.417 123.757 120.300 0.067 0.000 1.993 373 Y HA -0.391 4.160 4.550 0.001 0.000 0.267 373 Y C 2.266 178.175 175.900 0.014 0.000 1.155 373 Y CA 2.381 60.498 58.100 0.029 0.000 1.105 373 Y CB 0.063 38.540 38.460 0.029 0.000 0.960 373 Y HN 0.603 nan 8.280 nan 0.000 0.486 374 Q N -0.725 119.064 119.800 -0.018 0.000 2.123 374 Q HA -0.161 4.180 4.340 0.001 0.000 0.199 374 Q C 1.471 177.426 176.000 -0.075 0.000 0.966 374 Q CA 1.716 57.448 55.803 -0.119 0.000 0.845 374 Q CB -0.259 28.500 28.738 0.034 0.000 0.907 374 Q HN 0.411 nan 8.270 nan 0.000 0.439 375 D N 0.581 120.992 120.400 0.019 0.000 2.234 375 D HA 0.114 4.755 4.640 0.001 0.000 0.205 375 D C 1.012 177.329 176.300 0.028 0.000 0.962 375 D CA 1.298 55.333 54.000 0.058 0.000 0.855 375 D CB 0.238 41.129 40.800 0.152 0.000 0.951 375 D HN 0.488 nan 8.370 nan 0.000 0.500 376 G N 0.041 108.824 108.800 -0.028 0.000 2.632 376 G HA2 -0.267 3.693 3.960 0.001 0.000 0.224 376 G HA3 -0.267 3.693 3.960 0.001 0.000 0.224 376 G C -0.632 174.275 174.900 0.011 0.000 1.341 376 G CA -0.483 44.521 45.100 -0.161 0.000 0.880 376 G HN 0.088 nan 8.290 nan 0.000 0.566 377 Y N -0.713 119.621 120.300 0.057 0.000 2.314 377 Y HA 0.519 5.070 4.550 0.001 0.000 0.334 377 Y C 0.601 176.578 175.900 0.127 0.000 1.266 377 Y CA -0.381 57.747 58.100 0.046 0.000 1.391 377 Y CB 0.348 38.780 38.460 -0.048 0.000 1.306 377 Y HN 0.645 nan 8.280 nan 0.000 0.558 378 Y N 1.318 121.710 120.300 0.153 0.000 2.369 378 Y HA 0.501 5.051 4.550 0.001 0.000 0.337 378 Y C -0.463 175.458 175.900 0.035 0.000 0.961 378 Y CA -0.781 57.389 58.100 0.118 0.000 1.186 378 Y CB 0.835 39.331 38.460 0.060 0.000 1.139 378 Y HN 0.521 nan 8.280 nan 0.000 0.494 379 S N 6.062 121.565 115.700 -0.329 0.000 2.532 379 S HA 0.839 5.309 4.470 0.001 0.000 0.299 379 S C -1.321 173.057 174.600 -0.369 0.000 1.105 379 S CA -0.436 57.568 58.200 -0.327 0.000 1.018 379 S CB 0.548 63.670 63.200 -0.130 0.000 1.021 379 S HN 0.846 nan 8.310 nan 0.000 0.483 380 V N 2.486 122.230 119.914 -0.282 0.000 3.040 380 V HA 0.644 4.765 4.120 0.001 0.000 0.312 380 V C -0.724 175.351 176.094 -0.033 0.000 1.115 380 V CA -1.012 61.197 62.300 -0.151 0.000 0.998 380 V CB 1.674 33.420 31.823 -0.128 0.000 1.042 380 V HN 0.840 nan 8.190 nan 0.000 0.433 381 Q N 0.959 120.759 119.800 -0.001 0.000 2.267 381 Q HA 0.639 4.980 4.340 0.001 0.000 0.255 381 Q C -0.459 175.569 176.000 0.046 0.000 0.923 381 Q CA 0.172 55.988 55.803 0.021 0.000 0.925 381 Q CB 1.368 30.118 28.738 0.021 0.000 1.195 381 Q HN 1.115 nan 8.270 nan 0.000 0.417 382 T N 0.148 114.732 114.554 0.050 0.000 3.003 382 T HA 0.141 4.492 4.350 0.001 0.000 0.354 382 T C 0.111 174.839 174.700 0.047 0.000 1.651 382 T CA -0.135 62.001 62.100 0.059 0.000 1.103 382 T CB 1.063 69.972 68.868 0.069 0.000 1.450 382 T HN 0.632 nan 8.240 nan 0.000 0.484 383 T N 0.056 114.638 114.554 0.047 0.000 3.122 383 T HA 0.362 4.712 4.350 0.001 0.000 0.250 383 T C 0.644 175.364 174.700 0.033 0.000 1.067 383 T CA 0.125 62.247 62.100 0.036 0.000 0.966 383 T CB -0.074 68.814 68.868 0.034 0.000 1.002 383 T HN 0.675 nan 8.240 nan 0.000 0.542 384 E N 0.454 120.672 120.200 0.029 0.000 2.558 384 E HA 0.286 4.636 4.350 0.001 0.000 0.205 384 E C 1.961 178.478 176.600 -0.137 0.000 1.006 384 E CA -0.248 56.155 56.400 0.005 0.000 0.961 384 E CB 0.199 29.981 29.700 0.137 0.000 1.044 384 E HN 0.577 nan 8.360 nan 0.000 0.465 385 G N 1.921 110.672 108.800 -0.082 0.000 2.513 385 G HA2 -0.371 3.589 3.960 0.001 0.000 0.219 385 G HA3 -0.371 3.589 3.960 0.001 0.000 0.219 385 G C 1.393 176.223 174.900 -0.118 0.000 1.160 385 G CA 1.002 46.058 45.100 -0.074 0.000 0.767 385 G HN 0.303 nan 8.290 nan 0.000 0.571 386 E N -0.168 120.003 120.200 -0.048 0.000 2.077 386 E HA -0.203 4.148 4.350 0.001 0.000 0.193 386 E C 2.637 179.171 176.600 -0.111 0.000 0.989 386 E CA 1.310 57.690 56.400 -0.033 0.000 0.800 386 E CB -0.021 29.675 29.700 -0.006 0.000 0.746 386 E HN 0.477 nan 8.360 nan 0.000 0.452 387 Q N 0.412 120.124 119.800 -0.146 0.000 2.079 387 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 387 Q C 2.172 177.961 176.000 -0.351 0.000 0.974 387 Q CA 1.382 57.096 55.803 -0.148 0.000 0.840 387 Q CB -0.157 28.585 28.738 0.006 0.000 0.898 387 Q HN 0.382 nan 8.270 nan 0.000 0.430 388 I N 0.355 120.497 120.570 -0.714 0.000 2.163 388 I HA -0.322 3.849 4.170 0.001 0.000 0.243 388 I C 2.229 177.853 176.117 -0.821 0.000 1.085 388 I CA 1.140 61.770 61.300 -1.116 0.000 1.347 388 I CB -0.551 36.425 38.000 -1.708 0.000 1.044 388 I HN 0.204 nan 8.210 nan 0.000 0.408 389 A N 0.087 122.539 122.820 -0.614 0.000 1.908 389 A HA -0.303 4.017 4.320 0.001 0.000 0.218 389 A C 2.338 179.741 177.584 -0.302 0.000 1.181 389 A CA 2.011 53.874 52.037 -0.291 0.000 0.627 389 A CB -0.765 18.378 19.000 0.239 0.000 0.818 389 A HN 0.550 nan 8.150 nan 0.000 0.445 390 Q N -1.010 118.665 119.800 -0.209 0.000 2.084 390 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 390 Q C 1.995 177.835 176.000 -0.267 0.000 0.978 390 Q CA 1.644 57.349 55.803 -0.164 0.000 0.844 390 Q CB -0.222 28.447 28.738 -0.115 0.000 0.898 390 Q HN 0.535 nan 8.270 nan 0.000 0.426 391 L N 0.743 121.769 121.223 -0.329 0.000 1.994 391 L HA -0.151 4.189 4.340 0.001 0.000 0.208 391 L C 2.097 178.656 176.870 -0.518 0.000 1.071 391 L CA 1.661 56.249 54.840 -0.421 0.000 0.745 391 L CB -0.536 41.356 42.059 -0.278 0.000 0.892 391 L HN 0.321 nan 8.230 nan 0.000 0.431 392 I N -0.380 119.927 120.570 -0.440 0.000 2.163 392 I HA -0.328 3.842 4.170 0.001 0.000 0.243 392 I C 2.591 178.412 176.117 -0.493 0.000 1.085 392 I CA 1.265 62.311 61.300 -0.423 0.000 1.347 392 I CB -0.712 36.924 38.000 -0.606 0.000 1.044 392 I HN 0.385 nan 8.210 nan 0.000 0.408 393 A N 0.981 123.453 122.820 -0.579 0.000 1.940 393 A HA -0.174 4.147 4.320 0.001 0.000 0.219 393 A C 2.425 179.931 177.584 -0.130 0.000 1.176 393 A CA 2.070 53.941 52.037 -0.278 0.000 0.631 393 A CB -1.430 17.587 19.000 0.028 0.000 0.814 393 A HN 0.489 nan 8.150 nan 0.000 0.446 394 G N -1.820 106.846 108.800 -0.222 0.000 2.402 394 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 394 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 394 G C 1.525 176.361 174.900 -0.106 0.000 1.162 394 G CA 1.078 46.059 45.100 -0.199 0.000 0.777 394 G HN 0.646 nan 8.290 nan 0.000 0.539 395 Y N 0.314 120.565 120.300 -0.082 0.000 2.242 395 Y HA 0.026 4.576 4.550 0.001 0.000 0.291 395 Y C 2.804 178.681 175.900 -0.038 0.000 1.137 395 Y CA 0.165 58.229 58.100 -0.059 0.000 1.181 395 Y CB -0.029 38.387 38.460 -0.074 0.000 0.989 395 Y HN 0.105 nan 8.280 nan 0.000 0.527 396 I N 0.105 120.734 120.570 0.097 0.000 2.179 396 I HA -0.316 3.854 4.170 0.001 0.000 0.242 396 I C 1.689 177.864 176.117 0.097 0.000 1.088 396 I CA 1.340 62.693 61.300 0.088 0.000 1.357 396 I CB -0.444 37.604 38.000 0.080 0.000 1.051 396 I HN 0.260 nan 8.210 nan 0.000 0.409 397 D N 0.938 121.389 120.400 0.085 0.000 2.182 397 D HA -0.146 4.495 4.640 0.001 0.000 0.201 397 D C 2.201 178.541 176.300 0.067 0.000 0.986 397 D CA 1.314 55.360 54.000 0.076 0.000 0.847 397 D CB -0.064 40.772 40.800 0.060 0.000 0.942 397 D HN 0.400 nan 8.370 nan 0.000 0.467 398 I N 1.290 121.907 120.570 0.077 0.000 2.333 398 I HA -0.157 4.013 4.170 0.001 0.000 0.246 398 I C 2.462 178.618 176.117 0.065 0.000 1.106 398 I CA 0.500 61.844 61.300 0.074 0.000 1.411 398 I CB -0.199 37.863 38.000 0.103 0.000 1.082 398 I HN -0.009 nan 8.210 nan 0.000 0.420 399 I N -0.957 119.656 120.570 0.072 0.000 2.700 399 I HA -0.036 4.134 4.170 0.001 0.000 0.261 399 I C 0.592 176.741 176.117 0.052 0.000 1.219 399 I CA 0.977 62.311 61.300 0.056 0.000 1.463 399 I CB -0.105 37.931 38.000 0.059 0.000 1.092 399 I HN 0.157 nan 8.210 nan 0.000 0.452 400 L N 0.000 121.257 121.223 0.056 0.000 2.949 400 L HA 0.000 4.341 4.340 0.001 0.000 0.249 400 L CA 0.000 54.870 54.840 0.050 0.000 0.813 400 L CB 0.000 42.086 42.059 0.045 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502