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 2rie_1_C DATA FIRST_RESID 211 DATA SEQUENCE VEALQGQVQH LQAAFSQYKK VELFPNGQSV GEKIFKTAGF VKPFTEAQLL DATA SEQUENCE cTQAGGQLAS PRSAAENAAL QQLVVAKNEA AFLSMTDSKT EGKFTYPTGE DATA SEQUENCE SLVYSNWAPG EPNDDGGSED cVEIFTNGKW NDRAcGEKRL VVcEF 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 176.093 176.094 -0.002 0.000 1.182 211 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 211 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 212 E N 1.379 121.578 120.200 -0.002 0.000 2.057 212 E HA 0.337 4.688 4.350 0.002 0.000 0.191 212 E C 1.984 178.584 176.600 -0.001 0.000 0.959 212 E CA 1.781 58.181 56.400 -0.001 0.000 0.828 212 E CB -0.011 29.688 29.700 -0.002 0.000 0.800 212 E HN 0.571 nan 8.360 nan 0.000 0.460 213 A N 0.733 123.551 122.820 -0.004 0.000 2.019 213 A HA -0.090 4.231 4.320 0.002 0.000 0.219 213 A C 2.130 179.711 177.584 -0.005 0.000 1.164 213 A CA 1.353 53.386 52.037 -0.006 0.000 0.644 213 A CB -0.665 18.329 19.000 -0.010 0.000 0.805 213 A HN 0.372 nan 8.150 nan 0.000 0.449 214 L N -0.413 120.807 121.223 -0.004 0.000 2.093 214 L HA -0.133 4.208 4.340 0.002 0.000 0.208 214 L C 2.391 179.263 176.870 0.003 0.000 1.085 214 L CA 2.396 57.235 54.840 -0.003 0.000 0.755 214 L CB -0.637 41.419 42.059 -0.005 0.000 0.904 214 L HN 0.554 nan 8.230 nan 0.000 0.435 215 Q N -0.956 118.847 119.800 0.005 0.000 2.170 215 Q HA -0.144 4.197 4.340 0.002 0.000 0.203 215 Q C 1.984 177.995 176.000 0.019 0.000 0.976 215 Q CA 1.430 57.239 55.803 0.009 0.000 0.858 215 Q CB -0.345 28.397 28.738 0.007 0.000 0.907 215 Q HN 0.651 nan 8.270 nan 0.000 0.433 216 G N -0.064 108.746 108.800 0.018 0.000 2.421 216 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 216 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 216 G C 1.148 176.077 174.900 0.048 0.000 1.143 216 G CA 0.412 45.529 45.100 0.029 0.000 0.784 216 G HN 0.355 nan 8.290 nan 0.000 0.541 217 Q N -0.182 119.637 119.800 0.032 0.000 2.083 217 Q HA -0.001 4.340 4.340 0.002 0.000 0.198 217 Q C 2.805 178.853 176.000 0.080 0.000 0.969 217 Q CA 1.058 56.888 55.803 0.044 0.000 0.838 217 Q CB -0.141 28.602 28.738 0.009 0.000 0.900 217 Q HN 0.373 nan 8.270 nan 0.000 0.436 218 V N 0.844 120.785 119.914 0.045 0.000 2.427 218 V HA -0.254 3.867 4.120 0.002 0.000 0.248 218 V C 2.074 178.195 176.094 0.045 0.000 1.051 218 V CA 1.662 63.982 62.300 0.032 0.000 1.048 218 V CB -0.430 31.400 31.823 0.011 0.000 0.666 218 V HN 0.266 nan 8.190 nan 0.000 0.456 219 Q N -0.595 119.238 119.800 0.055 0.000 2.084 219 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 219 Q C 2.283 178.324 176.000 0.067 0.000 0.978 219 Q CA 1.834 57.669 55.803 0.053 0.000 0.844 219 Q CB -0.594 28.174 28.738 0.050 0.000 0.898 219 Q HN 0.797 nan 8.270 nan 0.000 0.426 220 H N -0.160 118.920 119.070 0.016 0.000 2.353 220 H HA -0.076 4.481 4.556 0.002 0.000 0.300 220 H C 1.818 177.166 175.328 0.034 0.000 1.090 220 H CA 1.403 57.464 56.048 0.021 0.000 1.327 220 H CB -0.090 29.679 29.762 0.013 0.000 1.383 220 H HN 0.248 nan 8.280 nan 0.000 0.508 221 L N 0.606 121.863 121.223 0.057 0.000 2.046 221 L HA -0.215 4.126 4.340 0.002 0.000 0.208 221 L C 2.981 179.858 176.870 0.012 0.000 1.077 221 L CA 1.343 56.191 54.840 0.013 0.000 0.747 221 L CB -0.389 41.695 42.059 0.041 0.000 0.896 221 L HN 0.362 nan 8.230 nan 0.000 0.432 222 Q N -0.532 119.283 119.800 0.025 0.000 2.084 222 Q HA -0.204 4.138 4.340 0.002 0.000 0.202 222 Q C 2.407 178.447 176.000 0.067 0.000 0.978 222 Q CA 1.616 57.464 55.803 0.076 0.000 0.844 222 Q CB -0.221 28.547 28.738 0.051 0.000 0.898 222 Q HN 0.580 nan 8.270 nan 0.000 0.426 223 A N 1.036 123.843 122.820 -0.021 0.000 1.873 223 A HA -0.049 4.272 4.320 0.002 0.000 0.215 223 A C 2.296 179.838 177.584 -0.070 0.000 1.186 223 A CA 1.452 53.459 52.037 -0.050 0.000 0.616 223 A CB -0.707 18.245 19.000 -0.080 0.000 0.823 223 A HN 0.381 nan 8.150 nan 0.000 0.442 224 A N -1.236 121.484 122.820 -0.167 0.000 1.902 224 A HA -0.025 4.296 4.320 0.002 0.000 0.217 224 A C 2.038 179.663 177.584 0.067 0.000 1.181 224 A CA 1.612 53.579 52.037 -0.117 0.000 0.623 224 A CB -0.703 18.145 19.000 -0.254 0.000 0.818 224 A HN 0.637 nan 8.150 nan 0.000 0.443 225 F N 0.795 120.724 119.950 -0.035 0.000 2.134 225 F HA -0.107 4.421 4.527 0.002 0.000 0.299 225 F C 2.687 178.559 175.800 0.122 0.000 1.097 225 F CA 1.564 59.604 58.000 0.066 0.000 1.264 225 F CB -0.553 38.462 39.000 0.027 0.000 1.001 225 F HN 0.230 nan 8.300 nan 0.000 0.479 226 S N -0.392 115.300 115.700 -0.013 0.000 2.368 226 S HA -0.282 4.189 4.470 0.002 0.000 0.225 226 S C 2.182 176.700 174.600 -0.137 0.000 1.030 226 S CA 1.635 59.762 58.200 -0.122 0.000 0.999 226 S CB -0.583 62.603 63.200 -0.024 0.000 0.844 226 S HN 0.692 nan 8.310 nan 0.000 0.459 227 Q N -0.883 118.879 119.800 -0.065 0.000 2.079 227 Q HA -0.197 4.144 4.340 0.002 0.000 0.200 227 Q C 2.018 177.981 176.000 -0.062 0.000 0.974 227 Q CA 1.845 57.615 55.803 -0.054 0.000 0.840 227 Q CB -0.440 28.286 28.738 -0.019 0.000 0.898 227 Q HN 0.819 nan 8.270 nan 0.000 0.430 228 Y N 1.095 121.304 120.300 -0.151 0.000 2.224 228 Y HA -0.180 4.370 4.550 0.001 0.000 0.289 228 Y C 1.762 177.536 175.900 -0.210 0.000 1.146 228 Y CA 1.809 59.823 58.100 -0.142 0.000 1.182 228 Y CB -0.003 38.398 38.460 -0.098 0.000 0.983 228 Y HN -0.005 nan 8.280 nan 0.000 0.524 229 K N 0.463 120.519 120.400 -0.573 0.000 2.057 229 K HA -0.170 4.151 4.320 0.002 0.000 0.207 229 K C 2.083 178.440 176.600 -0.406 0.000 1.049 229 K CA 1.861 57.763 56.287 -0.642 0.000 0.931 229 K CB -0.166 31.994 32.500 -0.566 0.000 0.714 229 K HN 0.347 nan 8.250 nan 0.000 0.440 230 K N 0.647 120.885 120.400 -0.270 0.000 2.057 230 K HA -0.112 4.209 4.320 0.002 0.000 0.207 230 K C 2.125 178.647 176.600 -0.130 0.000 1.049 230 K CA 1.244 57.434 56.287 -0.163 0.000 0.931 230 K CB -0.167 32.257 32.500 -0.126 0.000 0.714 230 K HN -0.049 nan 8.250 nan 0.000 0.440 231 V N 1.606 121.421 119.914 -0.164 0.000 2.343 231 V HA -0.242 3.880 4.120 0.002 0.000 0.247 231 V C 2.387 178.418 176.094 -0.105 0.000 1.051 231 V CA 2.089 64.335 62.300 -0.089 0.000 1.036 231 V CB -0.456 31.322 31.823 -0.075 0.000 0.654 231 V HN 0.365 nan 8.190 nan 0.000 0.451 232 E N 0.864 120.878 120.200 -0.309 0.000 2.077 232 E HA -0.199 4.152 4.350 0.002 0.000 0.193 232 E C 1.943 178.451 176.600 -0.153 0.000 0.989 232 E CA 1.646 57.868 56.400 -0.296 0.000 0.800 232 E CB -0.511 28.855 29.700 -0.557 0.000 0.746 232 E HN 0.579 nan 8.360 nan 0.000 0.452 233 L N -0.357 120.789 121.223 -0.128 0.000 2.376 233 L HA 0.029 4.371 4.340 0.002 0.000 0.219 233 L C 0.754 177.643 176.870 0.031 0.000 1.133 233 L CA -0.116 54.696 54.840 -0.046 0.000 0.816 233 L CB -0.284 41.751 42.059 -0.040 0.000 0.933 233 L HN 0.104 nan 8.230 nan 0.000 0.449 234 F N 3.248 123.143 119.950 -0.091 0.000 2.424 234 F HA 0.298 4.825 4.527 0.001 0.000 0.356 234 F C -1.566 174.204 175.800 -0.049 0.000 1.110 234 F CA -2.462 55.501 58.000 -0.061 0.000 1.161 234 F CB 0.829 39.792 39.000 -0.060 0.000 1.115 234 F HN -0.175 nan 8.300 nan 0.000 0.507 235 P HA 0.160 nan 4.420 nan 0.000 0.291 235 P C -0.466 176.680 177.300 -0.256 0.000 1.388 235 P CA 0.215 62.917 63.100 -0.663 0.000 1.061 235 P CB 0.491 31.591 31.700 -0.999 0.000 1.534 236 N N 0.405 118.996 118.700 -0.181 0.000 2.270 236 N HA 0.153 4.894 4.740 0.002 0.000 0.198 236 N C 0.863 176.353 175.510 -0.032 0.000 1.117 236 N CA 0.325 53.315 53.050 -0.099 0.000 0.845 236 N CB 1.082 39.510 38.487 -0.098 0.000 0.980 236 N HN 0.186 nan 8.380 nan 0.000 0.486 237 G N -0.254 108.539 108.800 -0.012 0.000 2.569 237 G HA2 0.575 4.537 3.960 0.002 0.000 0.300 237 G HA3 0.575 4.537 3.960 0.002 0.000 0.300 237 G C -1.024 173.913 174.900 0.063 0.000 1.269 237 G CA -0.215 44.908 45.100 0.039 0.000 0.959 237 G HN -0.152 nan 8.290 nan 0.000 0.478 238 Q N -0.112 119.755 119.800 0.112 0.000 2.271 238 Q HA 0.463 4.804 4.340 0.002 0.000 0.268 238 Q C -1.111 174.949 176.000 0.100 0.000 1.021 238 Q CA -0.573 55.304 55.803 0.123 0.000 0.802 238 Q CB 2.087 30.939 28.738 0.189 0.000 1.282 238 Q HN 0.553 nan 8.270 nan 0.000 0.431 239 S N 1.470 117.197 115.700 0.045 0.000 2.451 239 S HA 0.710 5.181 4.470 0.002 0.000 0.301 239 S C -1.113 173.490 174.600 0.004 0.000 1.116 239 S CA -0.511 57.688 58.200 -0.001 0.000 1.093 239 S CB 1.035 64.225 63.200 -0.018 0.000 1.017 239 S HN 0.389 nan 8.310 nan 0.000 0.482 240 V N 6.292 126.186 119.914 -0.033 0.000 2.532 240 V HA 0.682 4.803 4.120 0.002 0.000 0.294 240 V C 0.554 176.616 176.094 -0.053 0.000 1.036 240 V CA 0.785 63.073 62.300 -0.019 0.000 0.876 240 V CB 0.440 32.279 31.823 0.027 0.000 1.012 240 V HN 1.487 nan 8.190 nan 0.000 0.432 241 G N 6.119 114.899 108.800 -0.033 0.000 2.583 241 G HA2 -0.278 3.683 3.960 0.002 0.000 0.292 241 G HA3 -0.278 3.683 3.960 0.002 0.000 0.292 241 G C 0.382 175.258 174.900 -0.040 0.000 1.203 241 G CA 0.761 45.839 45.100 -0.036 0.000 0.987 241 G HN 0.908 nan 8.290 nan 0.000 0.554 242 E N 0.827 120.998 120.200 -0.049 0.000 2.463 242 E HA 0.189 4.540 4.350 0.002 0.000 0.193 242 E C 0.899 177.458 176.600 -0.069 0.000 1.041 242 E CA 0.161 56.537 56.400 -0.040 0.000 0.879 242 E CB 0.401 30.084 29.700 -0.029 0.000 0.997 242 E HN 0.428 nan 8.360 nan 0.000 0.478 243 K N 1.503 121.826 120.400 -0.127 0.000 2.123 243 K HA 0.441 4.762 4.320 0.002 0.000 0.259 243 K C -0.954 175.493 176.600 -0.255 0.000 0.960 243 K CA -0.427 55.724 56.287 -0.226 0.000 0.872 243 K CB 1.002 33.281 32.500 -0.369 0.000 1.079 243 K HN -0.088 nan 8.250 nan 0.000 0.440 244 I N 4.230 124.660 120.570 -0.233 0.000 2.466 244 I HA 0.297 4.468 4.170 0.002 0.000 0.289 244 I C -1.099 174.945 176.117 -0.122 0.000 1.026 244 I CA -0.864 60.361 61.300 -0.124 0.000 1.078 244 I CB 1.217 39.236 38.000 0.032 0.000 1.249 244 I HN 0.491 nan 8.210 nan 0.000 0.429 245 F N 5.292 125.284 119.950 0.070 0.000 2.421 245 F HA 0.561 5.089 4.527 0.002 0.000 0.337 245 F C 0.235 176.080 175.800 0.075 0.000 1.105 245 F CA -0.668 57.362 58.000 0.050 0.000 1.049 245 F CB 1.436 40.440 39.000 0.006 0.000 1.139 245 F HN 0.259 nan 8.300 nan 0.000 0.479 246 K N 1.360 121.942 120.400 0.304 0.000 2.535 246 K HA 0.345 4.666 4.320 0.002 0.000 0.250 246 K C -0.985 175.675 176.600 0.100 0.000 0.948 246 K CA -0.466 55.933 56.287 0.186 0.000 0.796 246 K CB 1.909 34.535 32.500 0.208 0.000 1.216 246 K HN 0.689 nan 8.250 nan 0.000 0.432 247 T N 1.804 116.363 114.554 0.008 0.000 2.909 247 T HA 0.431 4.782 4.350 0.002 0.000 0.286 247 T C 0.949 175.559 174.700 -0.150 0.000 1.002 247 T CA 0.033 62.084 62.100 -0.081 0.000 1.074 247 T CB 1.270 70.078 68.868 -0.100 0.000 0.984 247 T HN 0.651 nan 8.240 nan 0.000 0.495 248 A N 2.510 125.142 122.820 -0.313 0.000 2.169 248 A HA 0.441 4.762 4.320 0.002 0.000 0.212 248 A C 1.855 179.121 177.584 -0.530 0.000 1.153 248 A CA 0.913 52.632 52.037 -0.529 0.000 0.756 248 A CB -0.870 17.478 19.000 -1.087 0.000 0.813 248 A HN 1.845 nan 8.150 nan 0.000 0.471 249 G N -1.889 106.690 108.800 -0.368 0.000 2.159 249 G HA2 -0.239 3.723 3.960 0.002 0.000 0.256 249 G HA3 -0.239 3.723 3.960 0.002 0.000 0.256 249 G C 0.048 174.923 174.900 -0.042 0.000 0.977 249 G CA 0.588 45.592 45.100 -0.160 0.000 0.652 249 G HN 1.397 nan 8.290 nan 0.000 0.531 250 F N -1.156 118.797 119.950 0.005 0.000 2.664 250 F HA 0.849 5.377 4.527 0.002 0.000 0.317 250 F C -0.048 175.761 175.800 0.014 0.000 1.108 250 F CA -1.749 56.255 58.000 0.007 0.000 0.957 250 F CB 0.988 39.995 39.000 0.011 0.000 1.365 250 F HN 0.596 nan 8.300 nan 0.000 0.475 251 V N -0.301 119.827 119.914 0.357 0.000 2.713 251 V HA 0.876 4.997 4.120 0.002 0.000 0.307 251 V C -0.791 175.485 176.094 0.302 0.000 1.052 251 V CA -0.740 61.704 62.300 0.240 0.000 0.967 251 V CB 1.576 33.470 31.823 0.119 0.000 1.019 251 V HN 0.878 nan 8.190 nan 0.000 0.459 252 K N 2.304 122.864 120.400 0.267 0.000 2.575 252 K HA 0.576 4.897 4.320 0.002 0.000 0.279 252 K C -3.113 173.669 176.600 0.304 0.000 0.969 252 K CA -1.698 54.736 56.287 0.245 0.000 0.868 252 K CB 2.349 35.001 32.500 0.253 0.000 1.457 252 K HN 0.438 nan 8.250 nan 0.000 0.426 253 P HA 0.173 nan 4.420 nan 0.000 0.274 253 P C 0.619 178.026 177.300 0.178 0.000 1.246 253 P CA -0.419 62.857 63.100 0.293 0.000 0.795 253 P CB 0.356 32.158 31.700 0.169 0.000 1.006 254 F N 1.382 121.196 119.950 -0.227 0.000 2.043 254 F HA -0.292 4.236 4.527 0.002 0.000 0.297 254 F C 2.060 177.710 175.800 -0.251 0.000 1.121 254 F CA 2.454 60.091 58.000 -0.606 0.000 1.199 254 F CB -1.235 37.240 39.000 -0.875 0.000 0.968 254 F HN 0.208 nan 8.300 nan 0.000 0.478 255 T N 0.138 114.629 114.554 -0.105 0.000 2.699 255 T HA -0.245 4.106 4.350 0.002 0.000 0.268 255 T C 1.748 176.333 174.700 -0.193 0.000 1.036 255 T CA 1.970 63.976 62.100 -0.157 0.000 1.147 255 T CB -0.404 68.471 68.868 0.011 0.000 0.862 255 T HN 0.442 nan 8.240 nan 0.000 0.446 256 E N 0.769 120.910 120.200 -0.097 0.000 2.072 256 E HA -0.002 4.350 4.350 0.002 0.000 0.191 256 E C 2.610 179.170 176.600 -0.065 0.000 0.985 256 E CA 0.858 57.229 56.400 -0.048 0.000 0.801 256 E CB -0.209 29.502 29.700 0.018 0.000 0.750 256 E HN 0.479 nan 8.360 nan 0.000 0.452 257 A N 1.385 124.147 122.820 -0.096 0.000 1.902 257 A HA -0.286 4.036 4.320 0.002 0.000 0.217 257 A C 2.143 179.598 177.584 -0.214 0.000 1.181 257 A CA 1.716 53.702 52.037 -0.085 0.000 0.623 257 A CB -0.564 18.417 19.000 -0.032 0.000 0.818 257 A HN 0.231 nan 8.150 nan 0.000 0.443 258 Q N -0.983 118.546 119.800 -0.451 0.000 2.084 258 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 258 Q C 1.996 177.858 176.000 -0.229 0.000 0.978 258 Q CA 1.761 57.289 55.803 -0.459 0.000 0.844 258 Q CB -0.241 28.046 28.738 -0.751 0.000 0.898 258 Q HN 0.524 nan 8.270 nan 0.000 0.426 259 L N 0.557 121.675 121.223 -0.174 0.000 2.046 259 L HA -0.150 4.191 4.340 0.002 0.000 0.208 259 L C 2.075 178.920 176.870 -0.041 0.000 1.077 259 L CA 1.491 56.280 54.840 -0.085 0.000 0.747 259 L CB -0.459 41.565 42.059 -0.058 0.000 0.896 259 L HN 0.312 nan 8.230 nan 0.000 0.432 260 L N -1.610 119.599 121.223 -0.023 0.000 2.012 260 L HA -0.322 4.020 4.340 0.002 0.000 0.210 260 L C 2.592 179.476 176.870 0.024 0.000 1.073 260 L CA 1.665 56.524 54.840 0.031 0.000 0.748 260 L CB -0.740 41.368 42.059 0.082 0.000 0.891 260 L HN 0.399 nan 8.230 nan 0.000 0.431 261 c N -1.038 117.543 118.600 -0.031 0.000 2.446 261 c HA -0.142 4.429 4.570 0.002 0.000 0.277 261 c C 2.921 176.983 174.090 -0.046 0.000 1.275 261 c CA 1.269 57.561 56.329 -0.062 0.000 1.727 261 c CB -0.897 41.526 42.510 -0.145 0.000 2.010 261 c HN 0.525 nan 8.230 nan 0.000 0.486 262 T N 0.726 115.250 114.554 -0.051 0.000 2.746 262 T HA -0.204 4.147 4.350 0.002 0.000 0.267 262 T C 1.784 176.492 174.700 0.013 0.000 1.039 262 T CA 1.433 63.516 62.100 -0.028 0.000 1.142 262 T CB -0.324 68.521 68.868 -0.038 0.000 0.866 262 T HN 0.652 nan 8.240 nan 0.000 0.444 263 Q N 0.465 120.278 119.800 0.022 0.000 2.291 263 Q HA 0.119 4.460 4.340 0.002 0.000 0.205 263 Q C 2.323 178.367 176.000 0.074 0.000 0.970 263 Q CA 1.015 56.842 55.803 0.040 0.000 0.876 263 Q CB -0.136 28.624 28.738 0.036 0.000 0.935 263 Q HN 0.501 nan 8.270 nan 0.000 0.455 264 A N 0.049 122.937 122.820 0.114 0.000 2.238 264 A HA 0.309 4.630 4.320 0.002 0.000 0.208 264 A C 1.426 179.175 177.584 0.275 0.000 1.177 264 A CA 0.705 52.862 52.037 0.200 0.000 0.804 264 A CB -0.203 18.984 19.000 0.312 0.000 0.823 264 A HN 0.429 nan 8.150 nan 0.000 0.482 265 G N -2.493 106.414 108.800 0.178 0.000 2.132 265 G HA2 0.027 3.989 3.960 0.002 0.000 0.234 265 G HA3 0.027 3.989 3.960 0.002 0.000 0.234 265 G C 0.669 175.674 174.900 0.174 0.000 0.989 265 G CA 0.431 45.632 45.100 0.168 0.000 0.676 265 G HN 1.434 nan 8.290 nan 0.000 0.522 266 G N -0.990 107.835 108.800 0.040 0.000 3.252 266 G HA2 0.905 4.866 3.960 0.002 0.000 0.181 266 G HA3 0.905 4.866 3.960 0.002 0.000 0.181 266 G C -0.422 174.338 174.900 -0.233 0.000 1.187 266 G CA 0.481 45.418 45.100 -0.273 0.000 0.886 266 G HN 1.336 nan 8.290 nan 0.000 0.615 267 Q N -1.399 118.208 119.800 -0.321 0.000 2.575 267 Q HA 0.548 4.890 4.340 0.002 0.000 0.290 267 Q C -1.329 174.564 176.000 -0.178 0.000 0.963 267 Q CA -0.936 54.758 55.803 -0.183 0.000 0.783 267 Q CB 1.352 30.029 28.738 -0.103 0.000 1.467 267 Q HN 0.413 nan 8.270 nan 0.000 0.402 268 L N 1.578 122.736 121.223 -0.108 0.000 2.506 268 L HA 0.306 4.647 4.340 0.002 0.000 0.281 268 L C 0.513 177.386 176.870 0.004 0.000 1.228 268 L CA 0.083 54.885 54.840 -0.063 0.000 0.850 268 L CB 0.415 42.447 42.059 -0.044 0.000 1.110 268 L HN 0.893 nan 8.230 nan 0.000 0.496 269 A N 2.594 125.437 122.820 0.038 0.000 2.591 269 A HA 0.115 4.436 4.320 0.002 0.000 0.244 269 A C 0.318 177.973 177.584 0.118 0.000 1.031 269 A CA 0.308 52.431 52.037 0.144 0.000 0.767 269 A CB -0.212 18.734 19.000 -0.091 0.000 0.942 269 A HN 0.645 nan 8.150 nan 0.000 0.514 270 S N 5.396 121.244 115.700 0.247 0.000 2.112 270 S HA 0.349 4.820 4.470 0.002 0.000 0.151 270 S C -2.732 172.035 174.600 0.277 0.000 1.723 270 S CA -0.841 57.484 58.200 0.208 0.000 1.263 270 S CB 0.773 64.076 63.200 0.171 0.000 1.194 270 S HN 0.723 nan 8.310 nan 0.000 0.419 271 P HA 0.161 nan 4.420 nan 0.000 0.263 271 P C -0.238 177.273 177.300 0.351 0.000 1.195 271 P CA -0.078 63.225 63.100 0.340 0.000 0.762 271 P CB 0.678 32.571 31.700 0.322 0.000 0.799 272 R N 1.317 121.904 120.500 0.145 0.000 2.472 272 R HA 0.220 4.561 4.340 0.002 0.000 0.279 272 R C 0.451 176.666 176.300 -0.142 0.000 0.953 272 R CA -0.011 56.164 56.100 0.125 0.000 1.088 272 R CB 0.416 30.744 30.300 0.048 0.000 1.197 272 R HN 0.659 nan 8.270 nan 0.000 0.536 273 S N -2.620 112.731 115.700 -0.581 0.000 2.611 273 S HA 0.451 4.922 4.470 0.002 0.000 0.268 273 S C 0.460 174.437 174.600 -1.038 0.000 1.156 273 S CA -0.456 57.270 58.200 -0.790 0.000 0.817 273 S CB 1.322 64.355 63.200 -0.279 0.000 1.122 273 S HN -0.043 nan 8.310 nan 0.000 0.466 274 A N 1.036 123.468 122.820 -0.646 0.000 1.933 274 A HA 0.279 4.600 4.320 0.002 0.000 0.218 274 A C 2.285 179.789 177.584 -0.133 0.000 1.175 274 A CA 2.117 54.005 52.037 -0.250 0.000 0.628 274 A CB -1.583 17.405 19.000 -0.020 0.000 0.814 274 A HN 1.615 nan 8.150 nan 0.000 0.444 275 A N -0.102 122.646 122.820 -0.120 0.000 1.877 275 A HA -0.168 4.154 4.320 0.002 0.000 0.216 275 A C 1.945 179.530 177.584 0.002 0.000 1.186 275 A CA 1.578 53.590 52.037 -0.042 0.000 0.620 275 A CB -0.506 18.473 19.000 -0.036 0.000 0.822 275 A HN 0.627 nan 8.150 nan 0.000 0.443 276 E N -0.607 119.586 120.200 -0.012 0.000 2.072 276 E HA -0.200 4.151 4.350 0.002 0.000 0.191 276 E C 1.936 178.637 176.600 0.168 0.000 0.985 276 E CA 1.180 57.674 56.400 0.157 0.000 0.801 276 E CB -0.254 29.544 29.700 0.163 0.000 0.750 276 E HN 0.672 nan 8.360 nan 0.000 0.452 277 N N 0.762 119.488 118.700 0.043 0.000 2.120 277 N HA -0.152 4.589 4.740 0.002 0.000 0.188 277 N C 1.683 177.228 175.510 0.059 0.000 1.024 277 N CA 1.421 54.533 53.050 0.103 0.000 0.852 277 N CB -0.056 38.563 38.487 0.221 0.000 1.003 277 N HN 0.145 nan 8.380 nan 0.000 0.424 278 A N 0.133 122.982 122.820 0.049 0.000 1.933 278 A HA 0.044 4.366 4.320 0.002 0.000 0.218 278 A C 2.279 179.886 177.584 0.038 0.000 1.175 278 A CA 1.752 53.814 52.037 0.041 0.000 0.628 278 A CB -1.086 17.934 19.000 0.034 0.000 0.814 278 A HN 0.409 nan 8.150 nan 0.000 0.444 279 A N -0.514 122.350 122.820 0.074 0.000 1.898 279 A HA 0.005 4.326 4.320 0.002 0.000 0.216 279 A C 2.118 179.718 177.584 0.027 0.000 1.181 279 A CA 1.671 53.775 52.037 0.110 0.000 0.620 279 A CB -0.586 18.559 19.000 0.241 0.000 0.819 279 A HN 0.691 nan 8.150 nan 0.000 0.442 280 L N -0.098 121.031 121.223 -0.156 0.000 2.046 280 L HA -0.180 4.161 4.340 0.002 0.000 0.208 280 L C 2.462 179.208 176.870 -0.208 0.000 1.077 280 L CA 2.600 57.161 54.840 -0.465 0.000 0.747 280 L CB -0.800 40.788 42.059 -0.786 0.000 0.896 280 L HN 0.600 nan 8.230 nan 0.000 0.432 281 Q N -0.890 118.852 119.800 -0.098 0.000 2.135 281 Q HA -0.287 4.054 4.340 0.002 0.000 0.204 281 Q C 2.130 178.115 176.000 -0.025 0.000 0.981 281 Q CA 2.161 57.944 55.803 -0.035 0.000 0.856 281 Q CB -0.116 28.632 28.738 0.016 0.000 0.902 281 Q HN 0.702 nan 8.270 nan 0.000 0.425 282 Q N -0.050 119.741 119.800 -0.015 0.000 2.135 282 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 282 Q C 2.225 178.217 176.000 -0.014 0.000 0.981 282 Q CA 1.376 57.179 55.803 -0.001 0.000 0.856 282 Q CB -0.103 28.646 28.738 0.018 0.000 0.902 282 Q HN 0.438 nan 8.270 nan 0.000 0.425 283 L N -0.143 121.058 121.223 -0.035 0.000 2.056 283 L HA -0.152 4.189 4.340 0.002 0.000 0.207 283 L C 2.359 179.198 176.870 -0.052 0.000 1.078 283 L CA 0.623 55.435 54.840 -0.045 0.000 0.749 283 L CB -0.393 41.628 42.059 -0.062 0.000 0.901 283 L HN 0.085 nan 8.230 nan 0.000 0.433 284 V N -0.657 119.220 119.914 -0.061 0.000 2.343 284 V HA -0.245 3.876 4.120 0.002 0.000 0.247 284 V C 2.419 178.501 176.094 -0.020 0.000 1.051 284 V CA 1.495 63.767 62.300 -0.047 0.000 1.036 284 V CB -0.252 31.545 31.823 -0.044 0.000 0.654 284 V HN 0.194 nan 8.190 nan 0.000 0.451 285 V N 0.280 120.189 119.914 -0.010 0.000 2.343 285 V HA -0.240 3.882 4.120 0.002 0.000 0.247 285 V C 2.721 178.812 176.094 -0.005 0.000 1.051 285 V CA 1.945 64.245 62.300 0.001 0.000 1.036 285 V CB -1.142 30.685 31.823 0.007 0.000 0.654 285 V HN 0.556 nan 8.190 nan 0.000 0.451 286 A N -0.218 122.596 122.820 -0.011 0.000 1.908 286 A HA -0.202 4.119 4.320 0.002 0.000 0.218 286 A C 2.153 179.724 177.584 -0.022 0.000 1.181 286 A CA 1.723 53.751 52.037 -0.015 0.000 0.627 286 A CB -0.314 18.673 19.000 -0.022 0.000 0.818 286 A HN 0.439 nan 8.150 nan 0.000 0.445 287 K N -1.178 119.206 120.400 -0.028 0.000 2.379 287 K HA 0.030 4.351 4.320 0.002 0.000 0.194 287 K C 0.432 177.022 176.600 -0.016 0.000 1.031 287 K CA 0.498 56.769 56.287 -0.027 0.000 1.037 287 K CB -0.445 32.032 32.500 -0.039 0.000 0.824 287 K HN 0.529 nan 8.250 nan 0.000 0.516 288 N N 2.121 120.814 118.700 -0.011 0.000 2.727 288 N HA -0.169 4.572 4.740 0.002 0.000 0.249 288 N C -1.437 174.072 175.510 -0.002 0.000 1.048 288 N CA 0.596 53.644 53.050 -0.003 0.000 0.714 288 N CB -0.552 37.933 38.487 -0.003 0.000 0.959 288 N HN 0.093 nan 8.380 nan 0.000 0.544 289 E N -0.527 119.668 120.200 -0.008 0.000 2.274 289 E HA 0.515 4.867 4.350 0.002 0.000 0.269 289 E C -0.354 176.230 176.600 -0.026 0.000 0.891 289 E CA -0.378 56.014 56.400 -0.014 0.000 0.784 289 E CB 1.325 31.011 29.700 -0.022 0.000 1.225 289 E HN 0.387 nan 8.360 nan 0.000 0.412 290 A N 2.138 124.952 122.820 -0.010 0.000 2.483 290 A HA 0.537 4.858 4.320 0.002 0.000 0.238 290 A C 0.097 177.594 177.584 -0.145 0.000 1.070 290 A CA 0.423 52.440 52.037 -0.035 0.000 0.770 290 A CB 0.322 19.343 19.000 0.035 0.000 1.008 290 A HN 0.580 nan 8.150 nan 0.000 0.497 291 A N 1.229 123.940 122.820 -0.182 0.000 2.354 291 A HA 0.766 5.087 4.320 0.002 0.000 0.321 291 A C -0.676 176.779 177.584 -0.215 0.000 1.125 291 A CA -0.561 51.359 52.037 -0.195 0.000 0.799 291 A CB 0.523 19.437 19.000 -0.143 0.000 1.293 291 A HN 0.649 nan 8.150 nan 0.000 0.452 292 F N 0.571 120.475 119.950 -0.077 0.000 2.389 292 F HA 0.485 5.013 4.527 0.002 0.000 0.337 292 F C 0.581 176.316 175.800 -0.108 0.000 1.112 292 F CA -0.150 57.821 58.000 -0.047 0.000 1.192 292 F CB 0.813 39.871 39.000 0.096 0.000 1.185 292 F HN 0.351 nan 8.300 nan 0.000 0.552 293 L N 1.254 122.544 121.223 0.110 0.000 2.376 293 L HA 0.332 4.673 4.340 0.002 0.000 0.267 293 L C 1.212 178.142 176.870 0.101 0.000 1.035 293 L CA -0.454 54.340 54.840 -0.076 0.000 0.800 293 L CB 1.506 43.314 42.059 -0.417 0.000 1.290 293 L HN 0.690 nan 8.230 nan 0.000 0.462 294 S N -0.654 115.095 115.700 0.082 0.000 2.496 294 S HA 0.077 4.548 4.470 0.002 0.000 0.224 294 S C 0.598 175.325 174.600 0.211 0.000 0.996 294 S CA -0.077 58.237 58.200 0.189 0.000 0.927 294 S CB -0.111 63.175 63.200 0.143 0.000 0.774 294 S HN 0.423 nan 8.310 nan 0.000 0.524 295 M N 3.019 122.672 119.600 0.089 0.000 2.233 295 M HA 0.450 4.931 4.480 0.002 0.000 0.350 295 M C 0.368 176.739 176.300 0.118 0.000 1.176 295 M CA 0.333 55.676 55.300 0.072 0.000 1.150 295 M CB 1.101 33.685 32.600 -0.027 0.000 1.530 295 M HN 0.396 nan 8.290 nan 0.000 0.459 296 T N -2.434 112.168 114.554 0.080 0.000 2.843 296 T HA 0.614 4.966 4.350 0.002 0.000 0.302 296 T C -0.871 173.607 174.700 -0.370 0.000 1.232 296 T CA -0.932 61.115 62.100 -0.087 0.000 1.009 296 T CB 1.630 70.333 68.868 -0.274 0.000 1.254 296 T HN 0.751 nan 8.240 nan 0.000 0.504 297 D N 0.038 119.978 120.400 -0.766 0.000 2.788 297 D HA 0.238 4.879 4.640 0.002 0.000 0.289 297 D C 0.843 176.888 176.300 -0.427 0.000 1.340 297 D CA -0.491 53.037 54.000 -0.786 0.000 0.831 297 D CB 0.067 40.023 40.800 -1.408 0.000 1.103 297 D HN 0.349 nan 8.370 nan 0.000 0.476 298 S N 0.424 115.946 115.700 -0.297 0.000 2.402 298 S HA -0.136 4.335 4.470 0.002 0.000 0.229 298 S C 1.670 176.186 174.600 -0.139 0.000 1.021 298 S CA 0.844 58.929 58.200 -0.193 0.000 0.974 298 S CB 0.190 63.299 63.200 -0.152 0.000 0.800 298 S HN 0.421 nan 8.310 nan 0.000 0.484 299 K N 0.745 121.067 120.400 -0.129 0.000 1.991 299 K HA -0.011 4.310 4.320 0.002 0.000 0.207 299 K C -0.275 176.269 176.600 -0.092 0.000 1.045 299 K CA 1.067 57.301 56.287 -0.088 0.000 0.937 299 K CB 0.109 32.569 32.500 -0.065 0.000 0.720 299 K HN 0.170 nan 8.250 nan 0.000 0.438 300 T N 1.629 116.111 114.554 -0.119 0.000 2.930 300 T HA 0.099 4.450 4.350 0.002 0.000 0.313 300 T C -1.461 173.147 174.700 -0.153 0.000 1.019 300 T CA -0.637 61.398 62.100 -0.107 0.000 1.004 300 T CB 1.557 70.380 68.868 -0.075 0.000 0.987 300 T HN 0.147 nan 8.240 nan 0.000 0.456 301 E N 1.927 122.043 120.200 -0.140 0.000 2.608 301 E HA 0.288 4.639 4.350 0.002 0.000 0.259 301 E C 1.413 177.932 176.600 -0.134 0.000 0.951 301 E CA 1.763 58.069 56.400 -0.156 0.000 0.945 301 E CB -0.257 29.382 29.700 -0.102 0.000 0.916 301 E HN 0.915 nan 8.360 nan 0.000 0.477 302 G N 4.093 112.798 108.800 -0.159 0.000 2.195 302 G HA2 -0.330 3.631 3.960 0.002 0.000 0.246 302 G HA3 -0.330 3.631 3.960 0.002 0.000 0.246 302 G C 0.240 175.127 174.900 -0.022 0.000 0.984 302 G CA 0.443 45.506 45.100 -0.062 0.000 0.633 302 G HN 0.599 nan 8.290 nan 0.000 0.525 303 K N 0.457 120.785 120.400 -0.120 0.000 2.521 303 K HA 0.620 4.941 4.320 0.002 0.000 0.248 303 K C -0.746 175.781 176.600 -0.121 0.000 0.978 303 K CA -0.916 55.349 56.287 -0.036 0.000 0.947 303 K CB 0.193 32.672 32.500 -0.036 0.000 1.165 303 K HN -0.028 nan 8.250 nan 0.000 0.445 304 F N 2.158 122.131 119.950 0.038 0.000 2.412 304 F HA 0.230 4.758 4.527 0.002 0.000 0.348 304 F C 1.086 176.855 175.800 -0.051 0.000 1.102 304 F CA 0.258 58.278 58.000 0.035 0.000 1.196 304 F CB 1.540 40.647 39.000 0.178 0.000 1.144 304 F HN 0.458 nan 8.300 nan 0.000 0.541 305 T N -0.264 114.301 114.554 0.018 0.000 2.883 305 T HA 0.576 4.928 4.350 0.002 0.000 0.296 305 T C -0.896 173.736 174.700 -0.114 0.000 1.117 305 T CA -0.895 61.155 62.100 -0.084 0.000 1.006 305 T CB 1.043 69.908 68.868 -0.006 0.000 1.191 305 T HN 0.237 nan 8.240 nan 0.000 0.508 306 Y N 0.807 121.170 120.300 0.106 0.000 2.295 306 Y HA 0.355 4.907 4.550 0.002 0.000 0.331 306 Y C -1.349 174.591 175.900 0.067 0.000 1.311 306 Y CA -1.916 56.236 58.100 0.086 0.000 1.430 306 Y CB -0.039 38.467 38.460 0.076 0.000 1.339 306 Y HN 0.444 nan 8.280 nan 0.000 0.552 307 P HA -0.151 nan 4.420 nan 0.000 0.222 307 P C 0.979 178.346 177.300 0.112 0.000 1.142 307 P CA 2.042 65.227 63.100 0.141 0.000 0.788 307 P CB -0.060 31.704 31.700 0.108 0.000 0.767 308 T N -6.133 108.504 114.554 0.139 0.000 3.129 308 T HA 0.333 4.684 4.350 0.002 0.000 0.251 308 T C 1.611 176.371 174.700 0.101 0.000 1.117 308 T CA 0.507 62.667 62.100 0.100 0.000 1.034 308 T CB -0.548 68.371 68.868 0.085 0.000 0.968 308 T HN 0.220 nan 8.240 nan 0.000 0.526 309 G N 1.343 110.212 108.800 0.116 0.000 2.241 309 G HA2 -0.285 3.677 3.960 0.002 0.000 0.244 309 G HA3 -0.285 3.677 3.960 0.002 0.000 0.244 309 G C -0.070 174.896 174.900 0.111 0.000 0.998 309 G CA 0.167 45.319 45.100 0.086 0.000 0.621 309 G HN 0.874 nan 8.290 nan 0.000 0.519 310 E N 1.357 121.665 120.200 0.179 0.000 2.415 310 E HA 0.446 4.797 4.350 0.002 0.000 0.262 310 E C 0.465 177.204 176.600 0.232 0.000 1.038 310 E CA 0.246 56.782 56.400 0.226 0.000 0.921 310 E CB 0.277 30.152 29.700 0.290 0.000 0.950 310 E HN 0.262 nan 8.360 nan 0.000 0.438 311 S N 2.904 118.709 115.700 0.176 0.000 2.603 311 S HA 0.212 4.683 4.470 0.002 0.000 0.268 311 S C 0.132 174.817 174.600 0.142 0.000 1.317 311 S CA -0.735 57.529 58.200 0.107 0.000 1.012 311 S CB 0.508 63.769 63.200 0.103 0.000 0.926 311 S HN 0.418 nan 8.310 nan 0.000 0.539 312 L N 2.221 123.447 121.223 0.005 0.000 2.490 312 L HA 0.061 4.402 4.340 0.002 0.000 0.274 312 L C 1.271 178.295 176.870 0.256 0.000 1.201 312 L CA -0.278 54.594 54.840 0.054 0.000 0.869 312 L CB 0.128 42.219 42.059 0.055 0.000 1.123 312 L HN 0.646 nan 8.230 nan 0.000 0.484 313 V N 0.768 120.929 119.914 0.412 0.000 3.578 313 V HA 0.231 4.352 4.120 0.002 0.000 0.290 313 V C -0.216 176.064 176.094 0.310 0.000 1.376 313 V CA -0.059 62.421 62.300 0.300 0.000 1.083 313 V CB -0.517 31.465 31.823 0.265 0.000 0.911 313 V HN 0.715 nan 8.190 nan 0.000 0.433 314 Y N 0.558 120.959 120.300 0.168 0.000 2.565 314 Y HA 0.658 5.210 4.550 0.002 0.000 0.330 314 Y C -0.916 174.947 175.900 -0.061 0.000 1.150 314 Y CA -0.098 58.034 58.100 0.054 0.000 1.055 314 Y CB 1.686 40.200 38.460 0.090 0.000 1.337 314 Y HN 0.249 nan 8.280 nan 0.000 0.457 315 S N 3.114 118.027 115.700 -1.311 0.000 2.550 315 S HA 0.514 4.986 4.470 0.002 0.000 0.270 315 S C -1.675 171.680 174.600 -2.075 0.000 1.145 315 S CA -0.868 56.293 58.200 -1.731 0.000 0.852 315 S CB 1.879 64.563 63.200 -0.859 0.000 1.119 315 S HN 0.733 nan 8.310 nan 0.000 0.465 316 N N 0.273 117.436 118.700 -2.561 0.000 2.646 316 N HA 0.312 5.053 4.740 0.002 0.000 0.296 316 N C -1.709 173.161 175.510 -1.067 0.000 1.886 316 N CA -0.472 51.657 53.050 -1.536 0.000 0.855 316 N CB 0.152 37.888 38.487 -1.252 0.000 1.336 316 N HN 0.722 nan 8.380 nan 0.000 0.496 317 W N 1.619 122.547 121.300 -0.620 0.000 2.193 317 W HA 0.399 5.061 4.660 0.002 0.000 0.338 317 W C 1.129 177.567 176.519 -0.135 0.000 1.310 317 W CA -0.677 56.520 57.345 -0.246 0.000 1.243 317 W CB 0.505 29.852 29.460 -0.188 0.000 1.165 317 W HN 0.175 nan 8.180 nan 0.000 0.566 318 A N 4.732 127.715 122.820 0.271 0.000 2.366 318 A HA 0.390 4.711 4.320 0.002 0.000 0.249 318 A C -2.213 175.458 177.584 0.147 0.000 1.084 318 A CA -1.368 50.790 52.037 0.203 0.000 0.794 318 A CB -0.471 18.713 19.000 0.307 0.000 1.034 318 A HN 0.423 nan 8.150 nan 0.000 0.491 319 P HA 0.207 nan 4.420 nan 0.000 0.261 319 P C 0.986 178.307 177.300 0.036 0.000 1.183 319 P CA 2.080 65.208 63.100 0.047 0.000 0.761 319 P CB 0.439 32.158 31.700 0.032 0.000 0.785 320 G N 1.590 110.389 108.800 -0.001 0.000 2.205 320 G HA2 -0.199 3.762 3.960 0.002 0.000 0.261 320 G HA3 -0.199 3.762 3.960 0.002 0.000 0.261 320 G C 0.115 174.975 174.900 -0.067 0.000 0.980 320 G CA -0.226 44.858 45.100 -0.028 0.000 0.632 320 G HN 0.519 nan 8.290 nan 0.000 0.533 321 E N 1.446 121.608 120.200 -0.063 0.000 2.248 321 E HA 0.490 4.841 4.350 0.002 0.000 0.272 321 E C -2.308 173.933 176.600 -0.598 0.000 1.008 321 E CA -1.883 54.413 56.400 -0.173 0.000 0.856 321 E CB 1.639 31.382 29.700 0.073 0.000 1.120 321 E HN 0.288 nan 8.360 nan 0.000 0.397 322 P HA 0.139 nan 4.420 nan 0.000 0.279 322 P C -0.053 177.070 177.300 -0.294 0.000 1.239 322 P CA -0.282 62.402 63.100 -0.694 0.000 0.789 322 P CB 0.689 31.793 31.700 -0.994 0.000 0.933 323 N N 0.529 119.150 118.700 -0.131 0.000 2.170 323 N HA -0.008 4.733 4.740 0.002 0.000 0.222 323 N C 0.047 175.543 175.510 -0.023 0.000 1.218 323 N CA -0.234 52.776 53.050 -0.067 0.000 0.889 323 N CB -0.762 37.702 38.487 -0.039 0.000 1.083 323 N HN 0.265 nan 8.380 nan 0.000 0.520 324 D N 0.963 121.365 120.400 0.003 0.000 2.704 324 D HA -0.255 4.387 4.640 0.002 0.000 0.232 324 D C -0.938 175.372 176.300 0.016 0.000 1.183 324 D CA 0.758 54.771 54.000 0.022 0.000 0.647 324 D CB -1.304 39.497 40.800 0.002 0.000 1.013 324 D HN 0.510 nan 8.370 nan 0.000 0.415 325 D N -0.502 119.913 120.400 0.025 0.000 2.533 325 D HA 0.338 4.979 4.640 0.002 0.000 0.236 325 D C 1.695 178.009 176.300 0.022 0.000 1.137 325 D CA 1.911 55.925 54.000 0.024 0.000 0.867 325 D CB 0.111 40.933 40.800 0.037 0.000 1.170 325 D HN 0.509 nan 8.370 nan 0.000 0.474 326 G N 2.560 111.368 108.800 0.015 0.000 2.168 326 G HA2 -0.216 3.745 3.960 0.002 0.000 0.263 326 G HA3 -0.216 3.745 3.960 0.002 0.000 0.263 326 G C 1.061 175.965 174.900 0.007 0.000 0.977 326 G CA 0.523 45.631 45.100 0.012 0.000 0.659 326 G HN 1.647 nan 8.290 nan 0.000 0.533 327 G N -1.197 107.605 108.800 0.003 0.000 2.179 327 G HA2 0.094 4.055 3.960 0.002 0.000 0.257 327 G HA3 0.094 4.055 3.960 0.002 0.000 0.257 327 G C 0.657 175.554 174.900 -0.005 0.000 1.010 327 G CA 1.569 46.666 45.100 -0.005 0.000 0.736 327 G HN 2.425 nan 8.290 nan 0.000 0.513 328 S N -1.487 114.215 115.700 0.005 0.000 2.828 328 S HA 0.486 4.958 4.470 0.002 0.000 0.240 328 S C -0.417 174.193 174.600 0.018 0.000 0.912 328 S CA -0.372 57.831 58.200 0.004 0.000 1.100 328 S CB 0.584 63.789 63.200 0.009 0.000 1.271 328 S HN 0.415 nan 8.310 nan 0.000 0.476 329 E N 1.063 121.280 120.200 0.028 0.000 2.255 329 E HA 0.316 4.668 4.350 0.002 0.000 0.245 329 E C -0.982 175.663 176.600 0.075 0.000 0.909 329 E CA -0.444 55.995 56.400 0.064 0.000 0.747 329 E CB 1.153 30.909 29.700 0.095 0.000 1.215 329 E HN 0.170 nan 8.360 nan 0.000 0.424 330 D N 0.899 121.304 120.400 0.009 0.000 2.433 330 D HA 0.100 4.741 4.640 0.002 0.000 0.211 330 D C 0.045 176.321 176.300 -0.040 0.000 1.114 330 D CA 0.116 54.073 54.000 -0.072 0.000 0.837 330 D CB 0.407 41.097 40.800 -0.182 0.000 0.984 330 D HN 0.251 nan 8.370 nan 0.000 0.505 331 c N -0.061 118.535 118.600 -0.006 0.000 2.423 331 c HA 0.746 5.317 4.570 0.002 0.000 0.378 331 c C 0.073 174.274 174.090 0.186 0.000 1.244 331 c CA -0.659 55.617 56.329 -0.087 0.000 1.978 331 c CB 2.038 44.329 42.510 -0.364 0.000 2.252 331 c HN -0.084 nan 8.230 nan 0.000 0.526 332 V N 1.404 121.407 119.914 0.147 0.000 2.709 332 V HA 0.494 4.615 4.120 0.002 0.000 0.308 332 V C -0.496 175.598 176.094 -0.001 0.000 1.062 332 V CA -0.453 61.869 62.300 0.036 0.000 0.901 332 V CB 1.681 33.365 31.823 -0.232 0.000 1.003 332 V HN 0.997 nan 8.190 nan 0.000 0.425 333 E N 4.467 124.565 120.200 -0.171 0.000 2.244 333 E HA 0.763 5.114 4.350 0.002 0.000 0.266 333 E C -1.153 175.142 176.600 -0.510 0.000 0.914 333 E CA -0.840 55.362 56.400 -0.330 0.000 0.794 333 E CB 3.200 32.675 29.700 -0.376 0.000 1.210 333 E HN 0.629 nan 8.360 nan 0.000 0.414 334 I N 2.798 123.103 120.570 -0.443 0.000 2.406 334 I HA 0.362 4.534 4.170 0.002 0.000 0.290 334 I C -1.234 174.750 176.117 -0.221 0.000 0.999 334 I CA -0.961 60.131 61.300 -0.346 0.000 1.124 334 I CB 0.541 38.394 38.000 -0.246 0.000 1.289 334 I HN 0.516 nan 8.210 nan 0.000 0.441 335 F N 3.694 123.658 119.950 0.023 0.000 2.368 335 F HA 0.239 4.767 4.527 0.002 0.000 0.308 335 F C 2.102 177.903 175.800 0.001 0.000 1.198 335 F CA -0.466 57.537 58.000 0.005 0.000 1.130 335 F CB 0.441 39.456 39.000 0.025 0.000 1.300 335 F HN 0.572 nan 8.300 nan 0.000 0.537 336 T N -2.453 112.237 114.554 0.225 0.000 3.007 336 T HA -0.177 4.174 4.350 0.002 0.000 0.270 336 T C 0.994 175.753 174.700 0.098 0.000 1.107 336 T CA 1.255 63.418 62.100 0.105 0.000 1.118 336 T CB -0.731 68.171 68.868 0.056 0.000 0.889 336 T HN 0.557 nan 8.240 nan 0.000 0.506 337 N N 1.143 119.927 118.700 0.140 0.000 2.383 337 N HA 0.276 5.017 4.740 0.002 0.000 0.192 337 N C 1.528 177.112 175.510 0.122 0.000 1.141 337 N CA 0.474 53.589 53.050 0.107 0.000 0.851 337 N CB -0.410 38.131 38.487 0.090 0.000 0.976 337 N HN 0.564 nan 8.380 nan 0.000 0.465 338 G N -0.608 108.281 108.800 0.148 0.000 2.234 338 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 338 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 338 G C -0.003 175.009 174.900 0.187 0.000 0.987 338 G CA 0.334 45.520 45.100 0.143 0.000 0.625 338 G HN 0.367 nan 8.290 nan 0.000 0.532 339 K N -0.212 120.312 120.400 0.207 0.000 2.168 339 K HA 0.411 4.732 4.320 0.002 0.000 0.258 339 K C 0.027 176.766 176.600 0.232 0.000 1.010 339 K CA -0.350 56.044 56.287 0.178 0.000 0.929 339 K CB 0.547 33.188 32.500 0.235 0.000 0.998 339 K HN 0.231 nan 8.250 nan 0.000 0.479 340 W N 0.582 121.767 121.300 -0.191 0.000 2.516 340 W HA 0.345 5.006 4.660 0.002 0.000 0.343 340 W C 0.334 176.780 176.519 -0.122 0.000 1.094 340 W CA -0.784 56.351 57.345 -0.351 0.000 1.250 340 W CB 0.143 29.207 29.460 -0.661 0.000 1.308 340 W HN 0.516 nan 8.180 nan 0.000 0.588 341 N N 1.580 120.285 118.700 0.009 0.000 2.369 341 N HA 0.141 4.882 4.740 0.002 0.000 0.287 341 N C -1.452 174.162 175.510 0.174 0.000 1.067 341 N CA -0.481 52.655 53.050 0.143 0.000 0.888 341 N CB 1.259 39.744 38.487 -0.003 0.000 1.616 341 N HN 0.339 nan 8.380 nan 0.000 0.482 342 D N 1.425 121.971 120.400 0.244 0.000 2.382 342 D HA 0.343 4.984 4.640 0.002 0.000 0.245 342 D C -0.187 176.206 176.300 0.155 0.000 1.120 342 D CA -0.002 54.122 54.000 0.208 0.000 0.890 342 D CB 1.365 42.290 40.800 0.209 0.000 1.201 342 D HN 0.492 nan 8.370 nan 0.000 0.433 343 R N 0.580 121.181 120.500 0.169 0.000 2.774 343 R HA 0.628 4.969 4.340 0.002 0.000 0.272 343 R C -1.385 175.017 176.300 0.170 0.000 1.000 343 R CA -0.753 55.440 56.100 0.155 0.000 0.906 343 R CB 1.642 32.023 30.300 0.136 0.000 1.227 343 R HN 0.530 nan 8.270 nan 0.000 0.468 344 A N 1.824 124.729 122.820 0.141 0.000 2.546 344 A HA 0.106 4.428 4.320 0.002 0.000 0.243 344 A C 0.939 178.626 177.584 0.172 0.000 1.063 344 A CA -0.023 52.083 52.037 0.116 0.000 0.757 344 A CB -0.410 18.648 19.000 0.096 0.000 0.991 344 A HN 0.966 nan 8.150 nan 0.000 0.503 345 c N 2.374 121.012 118.600 0.065 0.000 2.422 345 c HA -0.033 4.539 4.570 0.002 0.000 0.286 345 c C 2.529 176.703 174.090 0.138 0.000 1.412 345 c CA 0.969 57.299 56.329 0.001 0.000 1.786 345 c CB -1.436 40.970 42.510 -0.172 0.000 1.835 345 c HN 0.996 nan 8.230 nan 0.000 0.533 346 G N 0.067 108.950 108.800 0.139 0.000 2.572 346 G HA2 -0.020 3.941 3.960 0.002 0.000 0.216 346 G HA3 -0.020 3.941 3.960 0.002 0.000 0.216 346 G C 0.633 175.649 174.900 0.192 0.000 1.133 346 G CA 0.222 45.407 45.100 0.142 0.000 0.791 346 G HN 0.467 nan 8.290 nan 0.000 0.538 347 E N 0.630 120.981 120.200 0.253 0.000 2.392 347 E HA 0.227 4.578 4.350 0.002 0.000 0.259 347 E C -0.139 176.640 176.600 0.298 0.000 1.108 347 E CA 0.160 56.693 56.400 0.221 0.000 0.916 347 E CB 0.832 30.631 29.700 0.165 0.000 0.989 347 E HN 0.199 nan 8.360 nan 0.000 0.432 348 K N 2.298 122.793 120.400 0.158 0.000 2.213 348 K HA 0.403 4.724 4.320 0.002 0.000 0.270 348 K C 0.126 176.713 176.600 -0.022 0.000 1.002 348 K CA -0.649 55.729 56.287 0.152 0.000 0.868 348 K CB 1.256 33.825 32.500 0.114 0.000 1.093 348 K HN 0.120 nan 8.250 nan 0.000 0.454 349 R N 1.545 121.993 120.500 -0.087 0.000 2.836 349 R HA 0.335 4.677 4.340 0.002 0.000 0.269 349 R C -0.881 175.371 176.300 -0.080 0.000 1.010 349 R CA -1.352 54.571 56.100 -0.296 0.000 0.930 349 R CB 0.915 30.620 30.300 -0.990 0.000 1.218 349 R HN 0.442 nan 8.270 nan 0.000 0.473 350 L N 1.385 122.549 121.223 -0.098 0.000 2.540 350 L HA 0.035 4.376 4.340 0.002 0.000 0.276 350 L C -0.535 176.312 176.870 -0.039 0.000 1.212 350 L CA 0.432 55.237 54.840 -0.058 0.000 0.893 350 L CB 0.503 42.513 42.059 -0.082 0.000 1.138 350 L HN 0.270 nan 8.230 nan 0.000 0.491 351 V N 6.486 126.354 119.914 -0.075 0.000 2.385 351 V HA 0.363 4.485 4.120 0.002 0.000 0.269 351 V C -0.141 175.880 176.094 -0.122 0.000 1.043 351 V CA -0.408 61.845 62.300 -0.079 0.000 0.906 351 V CB 1.151 32.881 31.823 -0.155 0.000 0.995 351 V HN 0.546 nan 8.190 nan 0.000 0.467 352 V N 4.767 124.642 119.914 -0.066 0.000 2.525 352 V HA 0.421 4.542 4.120 0.002 0.000 0.299 352 V C -0.169 175.913 176.094 -0.020 0.000 1.034 352 V CA -0.490 61.779 62.300 -0.051 0.000 0.863 352 V CB 1.742 33.512 31.823 -0.089 0.000 0.999 352 V HN 0.955 nan 8.190 nan 0.000 0.423 353 c N 3.662 122.258 118.600 -0.005 0.000 2.401 353 c HA 0.805 5.376 4.570 0.002 0.000 0.356 353 c C 0.172 174.180 174.090 -0.137 0.000 1.192 353 c CA -0.715 55.531 56.329 -0.139 0.000 2.028 353 c CB 1.324 43.661 42.510 -0.289 0.000 2.344 353 c HN 1.019 nan 8.230 nan 0.000 0.525 354 E N 0.418 120.399 120.200 -0.365 0.000 2.256 354 E HA 0.801 5.152 4.350 0.002 0.000 0.267 354 E C -1.663 174.526 176.600 -0.684 0.000 0.892 354 E CA -0.347 55.858 56.400 -0.325 0.000 0.775 354 E CB 1.401 30.990 29.700 -0.185 0.000 1.207 354 E HN 0.510 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.892 119.950 -0.097 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 355 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574