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 1qvc_1_B DATA FIRST_RESID 201 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGGRQGGGA PAGGNIGGGQ PQGGWGQPQQ PQGG 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.587 177.584 0.005 0.000 1.274 201 A CA 0.000 52.040 52.037 0.005 0.000 0.836 201 A CB 0.000 19.003 19.000 0.005 0.000 0.831 202 S N -1.158 114.545 115.700 0.006 0.000 3.369 202 S HA 0.151 4.640 4.470 0.031 0.000 0.251 202 S C 1.560 176.164 174.600 0.007 0.000 1.093 202 S CA 0.235 58.439 58.200 0.006 0.000 0.952 202 S CB -0.124 63.079 63.200 0.005 0.000 0.965 202 S HN 0.436 nan 8.310 nan 0.000 0.436 203 R N 1.802 122.306 120.500 0.007 0.000 2.147 203 R HA 0.269 4.627 4.340 0.031 0.000 0.225 203 R C 1.420 177.725 176.300 0.009 0.000 1.120 203 R CA 1.416 57.521 56.100 0.008 0.000 0.891 203 R CB -0.883 29.422 30.300 0.007 0.000 0.822 203 R HN 0.511 nan 8.270 nan 0.000 0.433 204 G N -0.966 107.839 108.800 0.008 0.000 2.483 204 G HA2 -0.126 3.853 3.960 0.031 0.000 0.521 204 G HA3 -0.126 3.853 3.960 0.031 0.000 0.521 204 G C -1.248 173.658 174.900 0.010 0.000 1.278 204 G CA -0.601 44.504 45.100 0.009 0.000 0.965 204 G HN 0.265 nan 8.290 nan 0.000 0.504 205 V N 1.118 121.038 119.914 0.010 0.000 2.577 205 V HA 0.706 4.844 4.120 0.031 0.000 0.303 205 V C -0.463 175.637 176.094 0.010 0.000 1.042 205 V CA -0.763 61.544 62.300 0.010 0.000 0.872 205 V CB 1.923 33.752 31.823 0.010 0.000 0.998 205 V HN 1.004 nan 8.190 nan 0.000 0.423 206 N N 3.853 122.559 118.700 0.011 0.000 2.617 206 N HA 0.437 5.196 4.740 0.031 0.000 0.263 206 N C -1.122 174.393 175.510 0.007 0.000 1.074 206 N CA -0.480 52.577 53.050 0.011 0.000 0.841 206 N CB 1.450 39.946 38.487 0.015 0.000 1.221 206 N HN 0.698 nan 8.380 nan 0.000 0.529 207 K N 1.756 122.157 120.400 0.002 0.000 2.422 207 K HA 0.682 5.020 4.320 0.031 0.000 0.251 207 K C -1.756 174.831 176.600 -0.021 0.000 0.933 207 K CA -0.586 55.697 56.287 -0.007 0.000 0.798 207 K CB 1.630 34.130 32.500 -0.001 0.000 1.238 207 K HN 0.062 nan 8.250 nan 0.000 0.428 208 V N 4.572 124.460 119.914 -0.044 0.000 2.789 208 V HA 0.592 4.731 4.120 0.031 0.000 0.311 208 V C -0.925 175.096 176.094 -0.121 0.000 1.073 208 V CA -0.881 61.374 62.300 -0.076 0.000 0.921 208 V CB 1.845 33.618 31.823 -0.083 0.000 1.009 208 V HN 0.652 nan 8.190 nan 0.000 0.426 209 I N 4.995 125.480 120.570 -0.142 0.000 2.498 209 I HA 0.606 4.794 4.170 0.031 0.000 0.290 209 I C -0.656 175.323 176.117 -0.230 0.000 1.032 209 I CA -0.362 60.815 61.300 -0.204 0.000 1.073 209 I CB 1.863 39.814 38.000 -0.081 0.000 1.251 209 I HN 0.450 nan 8.210 nan 0.000 0.426 210 L N 5.931 126.956 121.223 -0.329 0.000 2.393 210 L HA 0.758 5.117 4.340 0.031 0.000 0.260 210 L C -1.042 175.714 176.870 -0.191 0.000 1.002 210 L CA -0.955 53.729 54.840 -0.261 0.000 0.818 210 L CB 2.906 44.780 42.059 -0.309 0.000 1.369 210 L HN 0.146 nan 8.230 nan 0.000 0.412 211 V N 0.890 120.757 119.914 -0.078 0.000 2.655 211 V HA 0.932 5.071 4.120 0.031 0.000 0.301 211 V C -0.063 176.031 176.094 0.000 0.000 1.082 211 V CA -0.204 62.105 62.300 0.014 0.000 0.899 211 V CB 1.598 33.473 31.823 0.085 0.000 1.014 211 V HN 1.009 nan 8.190 nan 0.000 0.429 212 G N 4.225 113.032 108.800 0.013 0.000 2.340 212 G HA2 0.490 4.469 3.960 0.031 0.000 0.299 212 G HA3 0.490 4.469 3.960 0.031 0.000 0.299 212 G C -2.005 172.911 174.900 0.026 0.000 1.291 212 G CA -0.768 44.338 45.100 0.009 0.000 0.841 212 G HN 0.768 nan 8.290 nan 0.000 0.500 213 N N -0.956 117.760 118.700 0.027 0.000 2.292 213 N HA 0.655 5.414 4.740 0.031 0.000 0.303 213 N C -0.920 174.649 175.510 0.099 0.000 1.140 213 N CA -0.852 52.231 53.050 0.056 0.000 0.788 213 N CB 1.786 40.303 38.487 0.050 0.000 1.361 213 N HN 0.390 nan 8.380 nan 0.000 0.489 214 L N 0.728 122.016 121.223 0.110 0.000 2.453 214 L HA 0.271 4.630 4.340 0.031 0.000 0.272 214 L C 1.666 178.655 176.870 0.198 0.000 1.182 214 L CA 0.604 55.530 54.840 0.144 0.000 0.858 214 L CB 0.162 42.280 42.059 0.098 0.000 1.120 214 L HN 1.015 nan 8.230 nan 0.000 0.474 215 G N 2.273 111.249 108.800 0.294 0.000 3.042 215 G HA2 0.163 4.142 3.960 0.031 0.000 0.212 215 G HA3 0.163 4.142 3.960 0.031 0.000 0.212 215 G C 0.427 175.383 174.900 0.093 0.000 1.166 215 G CA 0.135 45.420 45.100 0.307 0.000 0.767 215 G HN 0.602 nan 8.290 nan 0.000 0.546 216 Q N -0.826 119.018 119.800 0.073 0.000 2.782 216 Q HA 0.212 4.570 4.340 0.031 0.000 0.308 216 Q C -1.699 174.323 176.000 0.036 0.000 0.883 216 Q CA -1.017 54.803 55.803 0.028 0.000 0.755 216 Q CB 1.205 29.938 28.738 -0.009 0.000 1.454 216 Q HN 0.031 nan 8.270 nan 0.000 0.452 217 D N 1.286 121.699 120.400 0.021 0.000 2.329 217 D HA 0.268 4.927 4.640 0.031 0.000 0.246 217 D C -2.236 174.072 176.300 0.013 0.000 1.111 217 D CA -1.099 52.914 54.000 0.021 0.000 0.941 217 D CB 0.510 41.319 40.800 0.015 0.000 1.169 217 D HN 0.135 nan 8.370 nan 0.000 0.441 218 P HA 0.063 nan 4.420 nan 0.000 0.267 218 P C -0.694 176.597 177.300 -0.015 0.000 1.200 218 P CA 0.215 63.312 63.100 -0.004 0.000 0.772 218 P CB 0.544 32.240 31.700 -0.005 0.000 0.855 219 E N 1.190 121.371 120.200 -0.031 0.000 2.183 219 E HA 0.285 4.654 4.350 0.031 0.000 0.250 219 E C -0.454 176.110 176.600 -0.061 0.000 0.901 219 E CA -0.575 55.803 56.400 -0.036 0.000 0.741 219 E CB 0.844 30.520 29.700 -0.039 0.000 1.182 219 E HN 0.129 nan 8.360 nan 0.000 0.425 220 V N 2.546 122.427 119.914 -0.054 0.000 3.463 220 V HA 0.616 4.755 4.120 0.031 0.000 0.302 220 V C 0.060 176.107 176.094 -0.078 0.000 1.097 220 V CA -0.809 61.429 62.300 -0.104 0.000 1.003 220 V CB 1.282 33.036 31.823 -0.114 0.000 1.229 220 V HN 0.739 nan 8.190 nan 0.000 0.444 221 R N -0.599 119.805 120.500 -0.160 0.000 4.287 221 R HA 0.363 4.722 4.340 0.031 0.000 0.240 221 R C -2.473 173.736 176.300 -0.152 0.000 1.008 221 R CA -0.765 55.311 56.100 -0.041 0.000 1.248 221 R CB -0.157 30.130 30.300 -0.022 0.000 1.227 221 R HN 0.471 nan 8.270 nan 0.000 0.590 222 Y N 3.951 124.254 120.300 0.004 0.000 2.387 222 Y HA 0.663 5.230 4.550 0.028 0.000 0.330 222 Y C 0.574 176.481 175.900 0.012 0.000 1.133 222 Y CA -1.045 57.062 58.100 0.012 0.000 1.152 222 Y CB 2.164 40.628 38.460 0.007 0.000 1.215 222 Y HN 0.665 nan 8.280 nan 0.000 0.466 223 M N 1.021 120.708 119.600 0.146 0.000 2.331 223 M HA 0.410 4.908 4.480 0.031 0.000 0.228 223 M C -3.238 173.105 176.300 0.070 0.000 0.986 223 M CA -1.827 53.525 55.300 0.088 0.000 0.972 223 M CB 1.977 34.609 32.600 0.053 0.000 2.359 223 M HN 0.167 nan 8.290 nan 0.000 0.459 224 P HA 0.039 nan 4.420 nan 0.000 0.245 224 P C -0.651 176.666 177.300 0.029 0.000 1.347 224 P CA 0.985 64.113 63.100 0.046 0.000 1.314 224 P CB -0.482 31.239 31.700 0.036 0.000 1.679 225 N N 0.545 119.261 118.700 0.026 0.000 1.893 225 N HA 0.114 4.873 4.740 0.031 0.000 0.222 225 N C 0.683 176.192 175.510 -0.001 0.000 1.463 225 N CA 0.179 53.235 53.050 0.010 0.000 0.739 225 N CB -0.201 38.290 38.487 0.007 0.000 1.051 225 N HN 0.215 nan 8.380 nan 0.000 0.601 226 G N -1.570 107.235 108.800 0.009 0.000 4.470 226 G HA2 0.505 4.484 3.960 0.031 0.000 0.220 226 G HA3 0.505 4.484 3.960 0.031 0.000 0.220 226 G C 0.648 175.561 174.900 0.022 0.000 0.780 226 G CA 0.377 45.473 45.100 -0.007 0.000 0.977 226 G HN 1.103 nan 8.290 nan 0.000 0.749 227 G N 0.132 108.959 108.800 0.045 0.000 2.603 227 G HA2 0.346 4.324 3.960 0.031 0.000 0.245 227 G HA3 0.346 4.324 3.960 0.031 0.000 0.245 227 G C 0.527 175.452 174.900 0.041 0.000 1.195 227 G CA 1.060 46.200 45.100 0.066 0.000 0.953 227 G HN 1.921 nan 8.290 nan 0.000 0.566 228 A N -1.293 121.510 122.820 -0.028 0.000 2.282 228 A HA 0.960 5.299 4.320 0.031 0.000 0.324 228 A C -0.340 177.202 177.584 -0.070 0.000 1.119 228 A CA 0.214 52.121 52.037 -0.216 0.000 0.880 228 A CB 1.911 20.571 19.000 -0.568 0.000 1.294 228 A HN 1.952 nan 8.150 nan 0.000 0.493 229 V N -1.039 118.774 119.914 -0.168 0.000 3.012 229 V HA 0.762 4.901 4.120 0.031 0.000 0.307 229 V C -0.319 175.636 176.094 -0.231 0.000 1.166 229 V CA -0.057 62.155 62.300 -0.147 0.000 0.974 229 V CB 1.836 33.636 31.823 -0.038 0.000 1.040 229 V HN 1.629 nan 8.190 nan 0.000 0.428 230 A N 2.832 125.483 122.820 -0.281 0.000 2.455 230 A HA 0.893 5.231 4.320 0.031 0.000 0.300 230 A C -1.134 176.329 177.584 -0.201 0.000 1.040 230 A CA -0.646 51.268 52.037 -0.205 0.000 0.697 230 A CB 1.549 20.449 19.000 -0.168 0.000 1.265 230 A HN 0.822 nan 8.150 nan 0.000 0.407 231 N N 0.504 119.128 118.700 -0.127 0.000 2.372 231 N HA 0.739 5.498 4.740 0.031 0.000 0.285 231 N C -1.166 174.316 175.510 -0.047 0.000 1.008 231 N CA -0.131 52.864 53.050 -0.092 0.000 0.880 231 N CB 1.603 40.047 38.487 -0.071 0.000 1.239 231 N HN 0.594 nan 8.380 nan 0.000 0.484 232 I N 0.595 121.151 120.570 -0.023 0.000 2.730 232 I HA 0.411 4.599 4.170 0.031 0.000 0.298 232 I C -0.575 175.582 176.117 0.066 0.000 1.089 232 I CA -0.714 60.597 61.300 0.018 0.000 1.041 232 I CB 2.448 40.454 38.000 0.010 0.000 1.235 232 I HN 0.323 nan 8.210 nan 0.000 0.423 233 T N 6.037 120.656 114.554 0.109 0.000 2.809 233 T HA 0.555 4.924 4.350 0.031 0.000 0.296 233 T C -0.386 174.496 174.700 0.303 0.000 1.015 233 T CA -0.418 61.803 62.100 0.202 0.000 0.954 233 T CB 0.715 69.674 68.868 0.152 0.000 0.950 233 T HN 0.239 nan 8.240 nan 0.000 0.450 234 L N 2.559 123.960 121.223 0.296 0.000 2.325 234 L HA 0.823 5.182 4.340 0.031 0.000 0.278 234 L C 0.140 177.090 176.870 0.134 0.000 1.023 234 L CA -1.000 53.974 54.840 0.224 0.000 0.811 234 L CB 1.482 43.633 42.059 0.153 0.000 1.249 234 L HN 0.686 nan 8.230 nan 0.000 0.431 235 A N 1.296 124.040 122.820 -0.126 0.000 2.342 235 A HA 0.774 5.112 4.320 0.031 0.000 0.323 235 A C -0.385 177.044 177.584 -0.259 0.000 1.125 235 A CA -0.453 51.243 52.037 -0.568 0.000 0.785 235 A CB 1.369 19.690 19.000 -1.132 0.000 1.221 235 A HN 0.648 nan 8.150 nan 0.000 0.463 236 T N -0.520 113.899 114.554 -0.224 0.000 2.841 236 T HA 0.808 5.176 4.350 0.031 0.000 0.283 236 T C -0.186 174.431 174.700 -0.139 0.000 1.000 236 T CA -0.508 61.543 62.100 -0.081 0.000 0.977 236 T CB 1.423 70.338 68.868 0.078 0.000 0.979 236 T HN 0.578 nan 8.240 nan 0.000 0.446 237 S N 1.349 116.997 115.700 -0.086 0.000 2.667 237 S HA 0.642 5.131 4.470 0.031 0.000 0.292 237 S C -1.201 173.399 174.600 0.000 0.000 1.126 237 S CA -1.146 57.015 58.200 -0.064 0.000 0.881 237 S CB 1.756 64.911 63.200 -0.075 0.000 1.132 237 S HN 0.833 nan 8.310 nan 0.000 0.492 238 E N 1.078 121.304 120.200 0.043 0.000 2.244 238 E HA 0.368 4.736 4.350 0.031 0.000 0.260 238 E C -1.225 175.461 176.600 0.143 0.000 0.884 238 E CA -0.458 56.001 56.400 0.097 0.000 0.777 238 E CB 1.819 31.615 29.700 0.161 0.000 1.197 238 E HN 0.429 nan 8.360 nan 0.000 0.416 239 S N 2.622 118.376 115.700 0.089 0.000 2.546 239 S HA 0.009 4.497 4.470 0.031 0.000 0.290 239 S C -0.823 173.863 174.600 0.144 0.000 1.290 239 S CA -0.100 58.155 58.200 0.091 0.000 1.069 239 S CB 0.367 63.584 63.200 0.027 0.000 0.846 239 S HN 0.441 nan 8.310 nan 0.000 0.495 240 W N 5.442 126.736 121.300 -0.010 0.000 2.521 240 W HA 0.200 4.879 4.660 0.031 0.000 0.310 240 W C 0.914 177.430 176.519 -0.005 0.000 1.000 240 W CA -1.092 56.249 57.345 -0.008 0.000 1.353 240 W CB 0.756 30.211 29.460 -0.008 0.000 1.276 240 W HN 0.866 nan 8.180 nan 0.000 0.417 241 R N 2.300 122.761 120.500 -0.064 0.000 2.103 241 R HA -0.203 4.155 4.340 0.031 0.000 0.234 241 R C 0.278 176.642 176.300 0.108 0.000 1.132 241 R CA 1.579 57.675 56.100 -0.006 0.000 0.925 241 R CB -0.852 29.390 30.300 -0.095 0.000 0.842 241 R HN 0.339 nan 8.270 nan 0.000 0.430 242 D N 0.428 120.914 120.400 0.143 0.000 3.400 242 D HA -0.116 4.543 4.640 0.031 0.000 0.226 242 D C -0.304 176.066 176.300 0.118 0.000 1.152 242 D CA 0.730 54.873 54.000 0.238 0.000 1.008 242 D CB -0.232 40.788 40.800 0.366 0.000 0.866 242 D HN 0.344 nan 8.370 nan 0.000 0.402 243 K N 2.023 122.465 120.400 0.071 0.000 2.352 243 K HA 0.411 4.749 4.320 0.031 0.000 0.194 243 K C 2.095 178.722 176.600 0.045 0.000 1.038 243 K CA 0.774 57.087 56.287 0.044 0.000 1.023 243 K CB -0.007 32.505 32.500 0.021 0.000 0.840 243 K HN 0.419 nan 8.250 nan 0.000 0.519 244 A N -0.039 122.815 122.820 0.057 0.000 2.042 244 A HA -0.233 4.105 4.320 0.031 0.000 0.222 244 A C 2.186 179.794 177.584 0.040 0.000 1.167 244 A CA 2.541 54.607 52.037 0.048 0.000 0.649 244 A CB -0.616 18.421 19.000 0.060 0.000 0.809 244 A HN 0.322 nan 8.150 nan 0.000 0.457 245 T N -4.079 110.503 114.554 0.046 0.000 2.971 245 T HA 0.413 4.781 4.350 0.031 0.000 0.252 245 T C 1.274 175.994 174.700 0.032 0.000 1.022 245 T CA 1.373 63.494 62.100 0.035 0.000 0.980 245 T CB 0.045 68.935 68.868 0.036 0.000 1.044 245 T HN 1.514 nan 8.240 nan 0.000 0.501 246 G N 1.669 110.492 108.800 0.038 0.000 2.279 246 G HA2 -0.187 3.791 3.960 0.031 0.000 0.223 246 G HA3 -0.187 3.791 3.960 0.031 0.000 0.223 246 G C -0.017 174.904 174.900 0.035 0.000 1.015 246 G CA 0.245 45.364 45.100 0.031 0.000 0.621 246 G HN 0.765 nan 8.290 nan 0.000 0.506 247 E N 1.724 121.948 120.200 0.041 0.000 2.214 247 E HA 0.731 5.099 4.350 0.031 0.000 0.274 247 E C 0.609 177.249 176.600 0.065 0.000 0.977 247 E CA -1.217 55.209 56.400 0.043 0.000 0.827 247 E CB 1.077 30.797 29.700 0.034 0.000 1.130 247 E HN 0.105 nan 8.360 nan 0.000 0.394 248 M N 1.753 121.392 119.600 0.066 0.000 2.228 248 M HA 0.178 4.677 4.480 0.031 0.000 0.303 248 M C 0.131 176.494 176.300 0.105 0.000 1.099 248 M CA 0.507 55.864 55.300 0.095 0.000 1.171 248 M CB -0.235 32.409 32.600 0.073 0.000 1.412 248 M HN 0.550 nan 8.290 nan 0.000 0.447 249 K N 0.721 121.217 120.400 0.159 0.000 2.469 249 K HA 0.676 5.015 4.320 0.031 0.000 0.268 249 K C -0.901 175.773 176.600 0.123 0.000 1.027 249 K CA -0.651 55.698 56.287 0.104 0.000 0.893 249 K CB 2.270 34.796 32.500 0.043 0.000 1.460 249 K HN 0.600 nan 8.250 nan 0.000 0.449 250 E N 0.321 120.536 120.200 0.025 0.000 2.442 250 E HA 0.407 4.775 4.350 0.031 0.000 0.271 250 E C -1.544 175.026 176.600 -0.050 0.000 1.002 250 E CA -0.667 55.752 56.400 0.031 0.000 0.864 250 E CB 2.270 31.987 29.700 0.028 0.000 1.573 250 E HN 0.268 nan 8.360 nan 0.000 0.456 251 Q N 1.314 121.093 119.800 -0.034 0.000 3.405 251 Q HA 0.134 4.493 4.340 0.031 0.000 0.184 251 Q C -1.772 174.179 176.000 -0.082 0.000 0.784 251 Q CA -0.132 55.628 55.803 -0.071 0.000 0.963 251 Q CB 0.985 29.659 28.738 -0.105 0.000 1.539 251 Q HN 0.535 nan 8.270 nan 0.000 0.486 252 T N -0.112 114.367 114.554 -0.126 0.000 2.909 252 T HA 0.669 5.038 4.350 0.031 0.000 0.286 252 T C -0.096 174.379 174.700 -0.375 0.000 1.002 252 T CA -0.548 61.388 62.100 -0.273 0.000 1.074 252 T CB 1.217 69.844 68.868 -0.403 0.000 0.984 252 T HN 0.285 nan 8.240 nan 0.000 0.495 253 E N 2.328 122.256 120.200 -0.454 0.000 2.191 253 E HA 0.296 4.665 4.350 0.031 0.000 0.274 253 E C -1.302 174.837 176.600 -0.767 0.000 0.948 253 E CA -0.403 55.708 56.400 -0.480 0.000 0.802 253 E CB 1.410 30.873 29.700 -0.395 0.000 1.137 253 E HN 0.750 nan 8.360 nan 0.000 0.397 254 W N 1.601 122.688 121.300 -0.355 0.000 2.417 254 W HA 0.271 4.955 4.660 0.041 0.000 0.315 254 W C -0.022 176.281 176.519 -0.360 0.000 1.045 254 W CA -0.556 56.629 57.345 -0.267 0.000 1.221 254 W CB 0.829 30.216 29.460 -0.122 0.000 1.309 254 W HN 0.416 nan 8.180 nan 0.000 0.453 255 H N 1.292 120.473 119.070 0.185 0.000 2.466 255 H HA 0.476 5.050 4.556 0.031 0.000 0.338 255 H C -0.348 175.044 175.328 0.107 0.000 1.091 255 H CA -1.067 55.041 56.048 0.100 0.000 1.207 255 H CB 1.241 31.022 29.762 0.033 0.000 1.466 255 H HN 0.167 nan 8.280 nan 0.000 0.493 256 R N 2.343 122.953 120.500 0.183 0.000 2.196 256 R HA 0.360 4.718 4.340 0.031 0.000 0.340 256 R C -0.927 175.428 176.300 0.091 0.000 1.043 256 R CA -0.493 55.681 56.100 0.124 0.000 0.883 256 R CB 0.740 31.106 30.300 0.109 0.000 1.078 256 R HN 0.290 nan 8.270 nan 0.000 0.462 257 V N 4.306 124.253 119.914 0.056 0.000 2.513 257 V HA 0.364 4.502 4.120 0.031 0.000 0.299 257 V C -0.212 175.843 176.094 -0.065 0.000 1.035 257 V CA -0.798 61.502 62.300 -0.000 0.000 0.889 257 V CB 2.093 33.910 31.823 -0.010 0.000 0.988 257 V HN 0.409 nan 8.190 nan 0.000 0.440 258 V N 6.178 126.016 119.914 -0.126 0.000 2.409 258 V HA 0.496 4.634 4.120 0.031 0.000 0.291 258 V C -0.547 175.261 176.094 -0.477 0.000 1.020 258 V CA -0.551 61.566 62.300 -0.305 0.000 0.848 258 V CB 1.445 33.072 31.823 -0.326 0.000 0.990 258 V HN 0.567 nan 8.190 nan 0.000 0.430 259 L N 5.233 126.155 121.223 -0.502 0.000 2.344 259 L HA 0.710 5.069 4.340 0.031 0.000 0.272 259 L C -0.530 175.953 176.870 -0.645 0.000 1.035 259 L CA -0.120 54.473 54.840 -0.412 0.000 0.807 259 L CB 1.080 43.028 42.059 -0.186 0.000 1.237 259 L HN 0.386 nan 8.230 nan 0.000 0.442 260 F N -0.459 119.475 119.950 -0.027 0.000 2.593 260 F HA 0.723 5.269 4.527 0.032 0.000 0.320 260 F C 1.022 176.803 175.800 -0.031 0.000 1.060 260 F CA -0.110 57.868 58.000 -0.037 0.000 0.940 260 F CB 1.514 40.499 39.000 -0.025 0.000 1.268 260 F HN 0.695 nan 8.300 nan 0.000 0.475 261 G N 2.204 111.110 108.800 0.177 0.000 2.634 261 G HA2 -0.371 3.608 3.960 0.031 0.000 0.309 261 G HA3 -0.371 3.608 3.960 0.031 0.000 0.309 261 G C 1.212 176.147 174.900 0.058 0.000 1.265 261 G CA 0.739 45.894 45.100 0.092 0.000 0.998 261 G HN 0.703 nan 8.290 nan 0.000 0.551 262 K N -0.340 120.101 120.400 0.068 0.000 2.059 262 K HA -0.100 4.238 4.320 0.031 0.000 0.212 262 K C 2.612 179.251 176.600 0.066 0.000 1.050 262 K CA 1.766 58.094 56.287 0.069 0.000 0.927 262 K CB -0.323 32.219 32.500 0.070 0.000 0.714 262 K HN 0.279 nan 8.250 nan 0.000 0.447 263 L N 0.395 121.653 121.223 0.059 0.000 2.131 263 L HA -0.111 4.247 4.340 0.031 0.000 0.210 263 L C 2.476 179.354 176.870 0.014 0.000 1.092 263 L CA 1.609 56.477 54.840 0.047 0.000 0.759 263 L CB -1.613 40.469 42.059 0.039 0.000 0.903 263 L HN 0.189 nan 8.230 nan 0.000 0.435 264 A N -0.210 122.598 122.820 -0.019 0.000 1.898 264 A HA -0.171 4.167 4.320 0.031 0.000 0.216 264 A C 2.236 179.780 177.584 -0.068 0.000 1.181 264 A CA 1.174 53.160 52.037 -0.085 0.000 0.620 264 A CB -0.309 18.609 19.000 -0.137 0.000 0.819 264 A HN 0.441 nan 8.150 nan 0.000 0.442 265 E N -0.272 119.911 120.200 -0.028 0.000 2.023 265 E HA -0.150 4.219 4.350 0.031 0.000 0.196 265 E C 2.024 178.643 176.600 0.032 0.000 1.003 265 E CA 1.434 57.847 56.400 0.021 0.000 0.809 265 E CB -0.403 29.344 29.700 0.079 0.000 0.755 265 E HN 0.338 nan 8.360 nan 0.000 0.449 266 V N 1.653 121.622 119.914 0.091 0.000 2.282 266 V HA -0.347 3.792 4.120 0.031 0.000 0.249 266 V C 2.394 178.593 176.094 0.175 0.000 1.057 266 V CA 2.022 64.450 62.300 0.213 0.000 1.032 266 V CB -0.896 31.076 31.823 0.248 0.000 0.645 266 V HN 0.366 nan 8.190 nan 0.000 0.447 267 A N 0.642 123.517 122.820 0.092 0.000 1.892 267 A HA -0.289 4.050 4.320 0.031 0.000 0.218 267 A C 2.584 180.183 177.584 0.025 0.000 1.188 267 A CA 2.929 55.003 52.037 0.062 0.000 0.631 267 A CB -0.965 18.040 19.000 0.008 0.000 0.822 267 A HN 0.735 nan 8.150 nan 0.000 0.447 268 S N 0.213 115.904 115.700 -0.015 0.000 2.356 268 S HA -0.195 4.293 4.470 0.031 0.000 0.223 268 S C 1.559 176.109 174.600 -0.082 0.000 1.032 268 S CA 1.475 59.657 58.200 -0.029 0.000 1.005 268 S CB -0.657 62.541 63.200 -0.004 0.000 0.867 268 S HN 0.687 nan 8.310 nan 0.000 0.449 269 E N -0.440 119.639 120.200 -0.202 0.000 2.482 269 E HA 0.018 4.386 4.350 0.031 0.000 0.196 269 E C 0.701 176.933 176.600 -0.612 0.000 1.047 269 E CA 0.719 56.856 56.400 -0.438 0.000 0.869 269 E CB -0.066 29.248 29.700 -0.642 0.000 0.836 269 E HN 0.753 nan 8.360 nan 0.000 0.520 270 Y N -0.503 119.813 120.300 0.027 0.000 2.731 270 Y HA 0.227 4.797 4.550 0.032 0.000 0.269 270 Y C 0.820 176.734 175.900 0.023 0.000 1.156 270 Y CA -0.393 57.721 58.100 0.024 0.000 1.191 270 Y CB 0.497 38.971 38.460 0.024 0.000 1.382 270 Y HN -0.169 nan 8.280 nan 0.000 0.477 271 L N 2.954 124.274 121.223 0.162 0.000 2.367 271 L HA 0.386 4.744 4.340 0.031 0.000 0.275 271 L C -0.042 176.868 176.870 0.067 0.000 1.129 271 L CA -0.135 54.767 54.840 0.104 0.000 0.839 271 L CB 0.422 42.531 42.059 0.082 0.000 1.133 271 L HN 0.031 nan 8.230 nan 0.000 0.453 272 R N 1.813 122.351 120.500 0.064 0.000 2.799 272 R HA 0.321 4.679 4.340 0.031 0.000 0.270 272 R C -0.859 175.473 176.300 0.054 0.000 1.010 272 R CA -1.233 54.897 56.100 0.050 0.000 0.916 272 R CB 1.543 31.871 30.300 0.047 0.000 1.228 272 R HN 0.442 nan 8.270 nan 0.000 0.469 273 K N 0.308 120.737 120.400 0.049 0.000 2.550 273 K HA -0.021 4.317 4.320 0.031 0.000 0.280 273 K C 0.783 177.420 176.600 0.062 0.000 0.987 273 K CA 1.896 58.218 56.287 0.058 0.000 1.048 273 K CB -0.007 32.522 32.500 0.049 0.000 0.879 273 K HN 0.743 nan 8.250 nan 0.000 0.491 274 G N 2.143 110.989 108.800 0.077 0.000 2.234 274 G HA2 -0.283 3.695 3.960 0.031 0.000 0.260 274 G HA3 -0.283 3.695 3.960 0.031 0.000 0.260 274 G C -0.030 174.906 174.900 0.060 0.000 0.987 274 G CA 0.368 45.510 45.100 0.069 0.000 0.625 274 G HN 0.656 nan 8.290 nan 0.000 0.532 275 S N 0.639 116.375 115.700 0.061 0.000 2.549 275 S HA 0.360 4.849 4.470 0.031 0.000 0.286 275 S C 0.365 174.998 174.600 0.055 0.000 1.314 275 S CA 0.241 58.475 58.200 0.057 0.000 1.062 275 S CB 1.444 64.682 63.200 0.063 0.000 0.865 275 S HN 0.640 nan 8.310 nan 0.000 0.498 276 Q N 2.451 122.280 119.800 0.048 0.000 2.296 276 Q HA 0.569 4.928 4.340 0.031 0.000 0.257 276 Q C -0.998 175.035 176.000 0.056 0.000 0.942 276 Q CA -0.306 55.525 55.803 0.047 0.000 0.939 276 Q CB 0.880 29.641 28.738 0.038 0.000 1.198 276 Q HN 0.502 nan 8.270 nan 0.000 0.429 277 V N 4.836 124.786 119.914 0.060 0.000 3.040 277 V HA 0.507 4.646 4.120 0.031 0.000 0.312 277 V C -1.939 174.216 176.094 0.100 0.000 1.115 277 V CA -0.725 61.620 62.300 0.076 0.000 0.998 277 V CB 2.140 33.996 31.823 0.055 0.000 1.042 277 V HN 0.836 nan 8.190 nan 0.000 0.433 278 Y N 5.144 125.441 120.300 -0.006 0.000 2.341 278 Y HA 0.755 5.324 4.550 0.031 0.000 0.338 278 Y C -0.721 175.171 175.900 -0.014 0.000 0.965 278 Y CA -0.792 57.300 58.100 -0.014 0.000 1.108 278 Y CB 1.360 39.812 38.460 -0.013 0.000 1.180 278 Y HN 0.543 nan 8.280 nan 0.000 0.458 279 I N 6.007 126.190 120.570 -0.645 0.000 2.498 279 I HA 0.318 4.507 4.170 0.031 0.000 0.290 279 I C -1.070 174.677 176.117 -0.617 0.000 1.032 279 I CA -0.797 60.206 61.300 -0.494 0.000 1.073 279 I CB 2.183 40.035 38.000 -0.246 0.000 1.251 279 I HN 0.637 nan 8.210 nan 0.000 0.426 280 E N 5.016 124.981 120.200 -0.393 0.000 2.186 280 E HA 0.643 5.012 4.350 0.031 0.000 0.255 280 E C -0.728 175.810 176.600 -0.104 0.000 0.881 280 E CA -0.348 55.910 56.400 -0.236 0.000 0.752 280 E CB 1.540 31.175 29.700 -0.108 0.000 1.176 280 E HN 0.834 nan 8.360 nan 0.000 0.421 281 G N 3.050 111.798 108.800 -0.087 0.000 3.085 281 G HA2 0.424 4.403 3.960 0.031 0.000 0.264 281 G HA3 0.424 4.403 3.960 0.031 0.000 0.264 281 G C -1.244 173.646 174.900 -0.018 0.000 1.206 281 G CA -0.580 44.501 45.100 -0.033 0.000 0.809 281 G HN 0.524 nan 8.290 nan 0.000 0.592 282 Q N -1.011 118.793 119.800 0.006 0.000 2.553 282 Q HA 0.657 5.015 4.340 0.031 0.000 0.293 282 Q C -1.413 174.602 176.000 0.026 0.000 1.038 282 Q CA -0.960 54.852 55.803 0.014 0.000 0.777 282 Q CB 2.291 31.044 28.738 0.025 0.000 1.487 282 Q HN 0.392 nan 8.270 nan 0.000 0.426 283 L N 1.399 122.638 121.223 0.028 0.000 2.326 283 L HA 0.550 4.908 4.340 0.031 0.000 0.278 283 L C 0.028 176.930 176.870 0.054 0.000 1.092 283 L CA -0.504 54.360 54.840 0.040 0.000 0.810 283 L CB 0.872 42.951 42.059 0.034 0.000 1.153 283 L HN 0.524 nan 8.230 nan 0.000 0.439 284 R N 1.880 122.422 120.500 0.071 0.000 2.514 284 R HA 0.380 4.738 4.340 0.031 0.000 0.296 284 R C -1.531 174.830 176.300 0.102 0.000 1.012 284 R CA -0.401 55.749 56.100 0.084 0.000 0.897 284 R CB 1.994 32.354 30.300 0.100 0.000 1.184 284 R HN 0.548 nan 8.270 nan 0.000 0.440 285 T N 5.738 120.351 114.554 0.098 0.000 2.770 285 T HA 0.362 4.731 4.350 0.031 0.000 0.297 285 T C -0.213 174.574 174.700 0.146 0.000 0.997 285 T CA -0.599 61.574 62.100 0.121 0.000 0.949 285 T CB 0.423 69.344 68.868 0.088 0.000 0.941 285 T HN 0.508 nan 8.240 nan 0.000 0.457 286 R N 2.263 122.890 120.500 0.212 0.000 2.532 286 R HA 0.634 4.992 4.340 0.031 0.000 0.295 286 R C -0.498 175.999 176.300 0.328 0.000 0.968 286 R CA -1.113 55.121 56.100 0.224 0.000 0.916 286 R CB 1.771 32.189 30.300 0.197 0.000 1.124 286 R HN 0.330 nan 8.270 nan 0.000 0.463 287 K N 3.234 123.784 120.400 0.251 0.000 2.098 287 K HA 0.400 4.739 4.320 0.031 0.000 0.258 287 K C -1.291 175.518 176.600 0.348 0.000 0.973 287 K CA -0.675 55.741 56.287 0.214 0.000 0.898 287 K CB 1.025 33.577 32.500 0.086 0.000 1.057 287 K HN 0.784 nan 8.250 nan 0.000 0.447 288 W N 0.338 121.653 121.300 0.024 0.000 3.464 288 W HA 0.216 4.896 4.660 0.033 0.000 0.292 288 W C -1.857 174.661 176.519 -0.002 0.000 1.262 288 W CA -0.691 56.652 57.345 -0.004 0.000 1.202 288 W CB -0.090 29.345 29.460 -0.041 0.000 1.334 288 W HN 0.331 nan 8.180 nan 0.000 0.561 289 T N 2.683 117.325 114.554 0.147 0.000 2.744 289 T HA 0.121 4.489 4.350 0.031 0.000 0.291 289 T C 0.633 175.428 174.700 0.159 0.000 0.957 289 T CA -0.102 62.010 62.100 0.019 0.000 1.002 289 T CB 0.877 69.762 68.868 0.027 0.000 0.919 289 T HN 0.364 nan 8.240 nan 0.000 0.468 290 D N 2.920 123.347 120.400 0.044 0.000 2.370 290 D HA -0.009 4.650 4.640 0.031 0.000 0.230 290 D C 0.056 176.417 176.300 0.102 0.000 1.143 290 D CA -0.374 53.754 54.000 0.214 0.000 0.834 290 D CB -0.080 40.834 40.800 0.189 0.000 0.944 290 D HN 0.704 nan 8.370 nan 0.000 0.504 291 Q N -0.494 119.340 119.800 0.056 0.000 2.204 291 Q HA -0.122 4.236 4.340 0.031 0.000 0.275 291 Q C 0.145 176.147 176.000 0.003 0.000 1.181 291 Q CA 0.342 56.162 55.803 0.029 0.000 0.578 291 Q CB -2.155 26.601 28.738 0.031 0.000 0.973 291 Q HN 0.468 nan 8.270 nan 0.000 0.347 292 S N -3.366 112.328 115.700 -0.009 0.000 1.248 292 S HA -0.157 4.331 4.470 0.031 0.000 0.252 292 S C 0.748 175.320 174.600 -0.046 0.000 0.593 292 S CA 0.200 58.386 58.200 -0.023 0.000 1.008 292 S CB -1.457 61.732 63.200 -0.019 0.000 0.983 292 S HN 1.354 nan 8.310 nan 0.000 0.490 293 G N 2.758 111.519 108.800 -0.066 0.000 2.333 293 G HA2 0.525 4.504 3.960 0.031 0.000 0.290 293 G HA3 0.525 4.504 3.960 0.031 0.000 0.290 293 G C -0.545 174.244 174.900 -0.185 0.000 1.150 293 G CA -0.256 44.779 45.100 -0.108 0.000 0.895 293 G HN 0.619 nan 8.290 nan 0.000 0.444 294 Q N 1.492 121.185 119.800 -0.178 0.000 2.288 294 Q HA 0.243 4.601 4.340 0.031 0.000 0.258 294 Q C -0.757 175.034 176.000 -0.348 0.000 0.957 294 Q CA -0.139 55.522 55.803 -0.237 0.000 0.919 294 Q CB 1.056 29.710 28.738 -0.141 0.000 1.185 294 Q HN 0.525 nan 8.270 nan 0.000 0.408 295 D N 1.755 121.775 120.400 -0.634 0.000 2.450 295 D HA 0.486 5.145 4.640 0.031 0.000 0.238 295 D C -0.721 175.248 176.300 -0.551 0.000 1.020 295 D CA -0.623 52.960 54.000 -0.694 0.000 1.010 295 D CB 1.227 41.345 40.800 -1.137 0.000 1.342 295 D HN 0.330 nan 8.370 nan 0.000 0.530 296 R N 0.467 120.872 120.500 -0.159 0.000 2.686 296 R HA 0.511 4.870 4.340 0.031 0.000 0.283 296 R C -1.417 175.141 176.300 0.431 0.000 0.978 296 R CA -0.783 55.392 56.100 0.125 0.000 0.897 296 R CB 0.787 31.121 30.300 0.057 0.000 1.192 296 R HN 0.425 nan 8.270 nan 0.000 0.457 297 Y N 0.561 121.057 120.300 0.326 0.000 2.332 297 Y HA 0.279 4.847 4.550 0.029 0.000 0.326 297 Y C -0.301 175.699 175.900 0.166 0.000 0.978 297 Y CA -0.361 57.911 58.100 0.288 0.000 1.205 297 Y CB 2.304 40.960 38.460 0.325 0.000 1.131 297 Y HN 0.501 nan 8.280 nan 0.000 0.462 298 T N 3.432 118.039 114.554 0.088 0.000 2.743 298 T HA 0.503 4.872 4.350 0.031 0.000 0.293 298 T C 0.200 174.944 174.700 0.073 0.000 0.945 298 T CA -0.427 61.721 62.100 0.079 0.000 1.030 298 T CB 0.477 69.367 68.868 0.037 0.000 0.912 298 T HN 0.686 nan 8.240 nan 0.000 0.483 299 T N 0.265 114.881 114.554 0.103 0.000 2.864 299 T HA 0.568 4.936 4.350 0.031 0.000 0.289 299 T C -1.041 173.704 174.700 0.075 0.000 1.082 299 T CA -0.991 61.167 62.100 0.096 0.000 1.009 299 T CB 2.004 70.942 68.868 0.117 0.000 1.234 299 T HN 0.271 nan 8.240 nan 0.000 0.526 300 E N 1.320 121.555 120.200 0.058 0.000 2.055 300 E HA 0.468 4.837 4.350 0.031 0.000 0.274 300 E C -1.083 175.530 176.600 0.022 0.000 0.949 300 E CA -0.421 55.995 56.400 0.027 0.000 0.775 300 E CB 1.201 30.899 29.700 -0.004 0.000 1.097 300 E HN 0.553 nan 8.360 nan 0.000 0.404 301 V N 4.490 124.434 119.914 0.050 0.000 2.427 301 V HA 0.245 4.383 4.120 0.031 0.000 0.286 301 V C 0.183 176.325 176.094 0.081 0.000 1.034 301 V CA -0.780 61.575 62.300 0.092 0.000 0.893 301 V CB 1.821 33.753 31.823 0.182 0.000 0.982 301 V HN 0.361 nan 8.190 nan 0.000 0.452 302 V N 6.387 126.348 119.914 0.079 0.000 2.277 302 V HA 0.310 4.449 4.120 0.031 0.000 0.269 302 V C 0.229 176.423 176.094 0.166 0.000 1.036 302 V CA -0.095 62.249 62.300 0.074 0.000 0.821 302 V CB 1.220 33.053 31.823 0.017 0.000 1.052 302 V HN 0.642 nan 8.190 nan 0.000 0.462 303 V N 4.800 124.795 119.914 0.136 0.000 3.561 303 V HA 0.342 4.481 4.120 0.031 0.000 0.290 303 V C 1.577 177.718 176.094 0.079 0.000 1.052 303 V CA -0.121 62.252 62.300 0.122 0.000 0.973 303 V CB 1.797 33.661 31.823 0.068 0.000 1.243 303 V HN 0.826 nan 8.190 nan 0.000 0.432 304 N N 0.562 119.293 118.700 0.053 0.000 2.049 304 N HA -0.202 4.557 4.740 0.031 0.000 0.198 304 N C 1.499 177.033 175.510 0.039 0.000 1.030 304 N CA 2.339 55.414 53.050 0.041 0.000 0.870 304 N CB -0.916 37.585 38.487 0.024 0.000 1.045 304 N HN 0.721 nan 8.380 nan 0.000 0.434 305 V N -2.124 117.810 119.914 0.033 0.000 2.594 305 V HA 0.059 4.197 4.120 0.031 0.000 0.253 305 V C 1.400 177.516 176.094 0.036 0.000 1.069 305 V CA 1.487 63.805 62.300 0.031 0.000 1.082 305 V CB -1.346 30.492 31.823 0.025 0.000 0.680 305 V HN 0.220 nan 8.190 nan 0.000 0.469 306 G N -0.390 108.434 108.800 0.039 0.000 2.570 306 G HA2 0.548 4.526 3.960 0.031 0.000 0.276 306 G HA3 0.548 4.526 3.960 0.031 0.000 0.276 306 G C 0.021 174.946 174.900 0.042 0.000 1.346 306 G CA 0.024 45.143 45.100 0.033 0.000 1.034 306 G HN 1.234 nan 8.290 nan 0.000 0.512 307 G N -2.839 105.979 108.800 0.031 0.000 2.576 307 G HA2 0.570 4.549 3.960 0.031 0.000 0.290 307 G HA3 0.570 4.549 3.960 0.031 0.000 0.290 307 G C -1.392 173.530 174.900 0.037 0.000 1.442 307 G CA 0.323 45.456 45.100 0.056 0.000 0.792 307 G HN 0.920 nan 8.290 nan 0.000 0.491 308 T N -0.597 114.000 114.554 0.072 0.000 2.923 308 T HA 0.717 5.085 4.350 0.031 0.000 0.311 308 T C -1.192 173.582 174.700 0.122 0.000 1.183 308 T CA -0.445 61.697 62.100 0.069 0.000 1.020 308 T CB 1.475 70.363 68.868 0.033 0.000 1.165 308 T HN 0.780 nan 8.240 nan 0.000 0.482 309 M N 3.259 122.957 119.600 0.163 0.000 2.365 309 M HA 0.406 4.905 4.480 0.031 0.000 0.287 309 M C -1.534 174.829 176.300 0.104 0.000 1.154 309 M CA -0.518 54.859 55.300 0.128 0.000 0.941 309 M CB 2.361 35.045 32.600 0.139 0.000 1.704 309 M HN 0.625 nan 8.290 nan 0.000 0.479 310 Q N 4.085 123.913 119.800 0.047 0.000 2.267 310 Q HA 0.389 4.748 4.340 0.031 0.000 0.255 310 Q C -0.445 175.568 176.000 0.021 0.000 0.923 310 Q CA -0.197 55.627 55.803 0.035 0.000 0.925 310 Q CB 1.264 30.007 28.738 0.008 0.000 1.195 310 Q HN 0.584 nan 8.270 nan 0.000 0.417 311 M N 3.914 123.534 119.600 0.032 0.000 3.346 311 M HA 0.211 4.710 4.480 0.031 0.000 0.240 311 M C -0.265 176.041 176.300 0.010 0.000 1.190 311 M CA 0.314 55.624 55.300 0.017 0.000 1.192 311 M CB -0.714 31.904 32.600 0.031 0.000 1.182 311 M HN 0.751 nan 8.290 nan 0.000 0.570 312 L N -1.047 120.177 121.223 0.003 0.000 3.785 312 L HA 0.882 5.241 4.340 0.031 0.000 0.203 312 L C 0.579 177.444 176.870 -0.007 0.000 1.234 312 L CA 0.166 55.008 54.840 0.003 0.000 1.539 312 L CB 1.252 43.319 42.059 0.013 0.000 1.841 312 L HN 0.456 nan 8.230 nan 0.000 0.835 313 G N -1.344 107.449 108.800 -0.011 0.000 2.336 313 G HA2 0.240 4.218 3.960 0.031 0.000 0.286 313 G HA3 0.240 4.218 3.960 0.031 0.000 0.286 313 G C -0.808 174.080 174.900 -0.020 0.000 1.269 313 G CA -0.226 44.862 45.100 -0.019 0.000 0.873 313 G HN 0.498 nan 8.290 nan 0.000 0.494 314 G N 0.995 109.785 108.800 -0.017 0.000 2.778 314 G HA2 0.457 4.436 3.960 0.031 0.000 0.287 314 G HA3 0.457 4.436 3.960 0.031 0.000 0.287 314 G C 0.003 174.909 174.900 0.010 0.000 0.747 314 G CA -0.039 45.055 45.100 -0.010 0.000 1.961 314 G HN 0.366 nan 8.290 nan 0.000 0.539 315 R N 1.570 122.083 120.500 0.022 0.000 2.445 315 R HA 0.198 4.557 4.340 0.031 0.000 0.308 315 R C 0.593 176.930 176.300 0.061 0.000 0.961 315 R CA -0.624 55.498 56.100 0.037 0.000 0.862 315 R CB 1.585 31.907 30.300 0.037 0.000 1.144 315 R HN 0.830 nan 8.270 nan 0.000 0.447 316 Q N 1.121 120.953 119.800 0.054 0.000 2.369 316 Q HA 0.180 4.538 4.340 0.031 0.000 0.295 316 Q C 0.650 176.694 176.000 0.073 0.000 1.075 316 Q CA 0.609 56.449 55.803 0.063 0.000 0.941 316 Q CB 0.348 29.111 28.738 0.043 0.000 1.260 316 Q HN 0.752 nan 8.270 nan 0.000 0.417 317 G N 2.278 111.124 108.800 0.077 0.000 2.686 317 G HA2 -0.407 3.572 3.960 0.031 0.000 0.329 317 G HA3 -0.407 3.572 3.960 0.031 0.000 0.329 317 G C 0.516 175.473 174.900 0.095 0.000 1.187 317 G CA 0.683 45.819 45.100 0.060 0.000 0.965 317 G HN 1.132 nan 8.290 nan 0.000 0.549 318 G N -1.090 107.755 108.800 0.076 0.000 2.583 318 G HA2 0.638 4.616 3.960 0.031 0.000 0.214 318 G HA3 0.638 4.616 3.960 0.031 0.000 0.214 318 G C 0.800 175.751 174.900 0.085 0.000 2.072 318 G CA 1.041 46.197 45.100 0.093 0.000 0.745 318 G HN 2.398 nan 8.290 nan 0.000 0.762 319 G N -0.982 107.855 108.800 0.061 0.000 2.225 319 G HA2 0.556 4.534 3.960 0.031 0.000 0.184 319 G HA3 0.556 4.534 3.960 0.031 0.000 0.184 319 G C -0.763 174.164 174.900 0.045 0.000 2.549 319 G CA 0.263 45.394 45.100 0.051 0.000 0.925 319 G HN 1.258 nan 8.290 nan 0.000 0.550 320 A N 3.180 126.023 122.820 0.038 0.000 2.273 320 A HA 0.834 5.172 4.320 0.031 0.000 0.320 320 A C -1.836 175.767 177.584 0.032 0.000 1.358 320 A CA -1.392 50.667 52.037 0.036 0.000 0.910 320 A CB 0.440 19.459 19.000 0.032 0.000 1.159 320 A HN 0.387 nan 8.150 nan 0.000 0.526 321 P HA 0.242 nan 4.420 nan 0.000 0.266 321 P C 0.531 177.847 177.300 0.027 0.000 1.215 321 P CA 0.181 63.298 63.100 0.030 0.000 0.763 321 P CB 1.092 32.811 31.700 0.032 0.000 0.806 322 A N 3.492 126.325 122.820 0.023 0.000 2.324 322 A HA 0.258 4.597 4.320 0.031 0.000 0.240 322 A C 1.733 179.329 177.584 0.020 0.000 1.347 322 A CA 0.685 52.734 52.037 0.020 0.000 1.036 322 A CB -1.015 17.995 19.000 0.017 0.000 0.917 322 A HN 0.643 nan 8.150 nan 0.000 0.519 323 G N -0.408 108.406 108.800 0.023 0.000 2.572 323 G HA2 0.440 4.419 3.960 0.031 0.000 0.214 323 G HA3 0.440 4.419 3.960 0.031 0.000 0.214 323 G C 0.860 175.774 174.900 0.024 0.000 1.246 323 G CA 0.848 45.961 45.100 0.023 0.000 0.835 323 G HN 1.514 nan 8.290 nan 0.000 0.551 324 G N -0.789 108.029 108.800 0.030 0.000 2.347 324 G HA2 0.242 4.221 3.960 0.031 0.000 0.224 324 G HA3 0.242 4.221 3.960 0.031 0.000 0.224 324 G C -1.793 173.133 174.900 0.042 0.000 1.318 324 G CA 0.180 45.298 45.100 0.032 0.000 1.016 324 G HN 0.754 nan 8.290 nan 0.000 0.469 325 N N 0.148 118.874 118.700 0.044 0.000 2.653 325 N HA 0.333 5.092 4.740 0.031 0.000 0.261 325 N C -1.121 174.421 175.510 0.053 0.000 1.216 325 N CA -0.449 52.637 53.050 0.060 0.000 0.784 325 N CB 1.429 39.960 38.487 0.073 0.000 1.327 325 N HN 0.670 nan 8.380 nan 0.000 0.539 326 I N 1.966 122.564 120.570 0.046 0.000 2.752 326 I HA 0.295 4.483 4.170 0.031 0.000 0.287 326 I C 1.072 177.216 176.117 0.045 0.000 1.188 326 I CA 0.427 61.750 61.300 0.038 0.000 1.427 326 I CB 0.684 38.703 38.000 0.031 0.000 1.365 326 I HN 0.510 nan 8.210 nan 0.000 0.585 327 G N 3.807 112.630 108.800 0.038 0.000 2.476 327 G HA2 0.526 4.505 3.960 0.031 0.000 0.286 327 G HA3 0.526 4.505 3.960 0.031 0.000 0.286 327 G C 0.385 175.304 174.900 0.032 0.000 1.177 327 G CA -0.081 45.042 45.100 0.039 0.000 0.870 327 G HN 1.437 nan 8.290 nan 0.000 0.528 328 G N -1.256 107.562 108.800 0.030 0.000 2.273 328 G HA2 0.324 4.302 3.960 0.031 0.000 0.162 328 G HA3 0.324 4.302 3.960 0.031 0.000 0.162 328 G C 0.440 175.345 174.900 0.007 0.000 1.006 328 G CA 0.331 45.439 45.100 0.012 0.000 0.704 328 G HN 1.562 nan 8.290 nan 0.000 0.487 329 G N -1.409 107.416 108.800 0.041 0.000 2.816 329 G HA2 0.689 4.668 3.960 0.031 0.000 0.288 329 G HA3 0.689 4.668 3.960 0.031 0.000 0.288 329 G C 0.116 175.109 174.900 0.156 0.000 1.334 329 G CA 0.390 45.525 45.100 0.058 0.000 0.978 329 G HN 1.189 nan 8.290 nan 0.000 0.493 330 Q N -1.209 118.740 119.800 0.248 0.000 2.456 330 Q HA -0.109 4.250 4.340 0.031 0.000 0.325 330 Q C -1.798 174.281 176.000 0.132 0.000 1.453 330 Q CA 0.210 56.207 55.803 0.324 0.000 0.848 330 Q CB -0.838 28.130 28.738 0.382 0.000 1.123 330 Q HN 0.320 nan 8.270 nan 0.000 0.374 331 P HA -0.034 nan 4.420 nan 0.000 0.286 331 P C -0.509 176.809 177.300 0.029 0.000 1.577 331 P CA 0.929 64.050 63.100 0.035 0.000 0.805 331 P CB -0.027 31.680 31.700 0.010 0.000 1.706 332 Q N -1.734 118.087 119.800 0.034 0.000 2.782 332 Q HA 0.572 4.930 4.340 0.031 0.000 0.308 332 Q C -0.435 175.568 176.000 0.005 0.000 0.883 332 Q CA -0.868 54.947 55.803 0.019 0.000 0.755 332 Q CB 0.914 29.664 28.738 0.021 0.000 1.454 332 Q HN 0.147 nan 8.270 nan 0.000 0.452 333 G N -1.103 107.704 108.800 0.010 0.000 2.782 333 G HA2 0.662 4.641 3.960 0.031 0.000 0.201 333 G HA3 0.662 4.641 3.960 0.031 0.000 0.201 333 G C -0.243 174.661 174.900 0.006 0.000 1.374 333 G CA -0.397 44.709 45.100 0.010 0.000 1.039 333 G HN 0.943 nan 8.290 nan 0.000 0.576 334 G N -2.023 106.810 108.800 0.055 0.000 3.853 334 G HA2 0.287 4.266 3.960 0.031 0.000 0.236 334 G HA3 0.287 4.266 3.960 0.031 0.000 0.236 334 G C -1.664 173.340 174.900 0.173 0.000 3.905 334 G CA -0.464 44.674 45.100 0.064 0.000 0.533 334 G HN 0.583 nan 8.290 nan 0.000 0.246 335 W N 1.134 122.418 121.300 -0.027 0.000 2.683 335 W HA 0.557 5.210 4.660 -0.011 0.000 0.329 335 W C 0.624 177.138 176.519 -0.008 0.000 1.037 335 W CA -0.263 57.070 57.345 -0.022 0.000 1.232 335 W CB 1.755 31.203 29.460 -0.021 0.000 1.390 335 W HN 1.395 nan 8.180 nan 0.000 0.465 336 G N 4.028 112.659 108.800 -0.281 0.000 2.385 336 G HA2 -0.263 3.716 3.960 0.031 0.000 0.294 336 G HA3 -0.263 3.716 3.960 0.031 0.000 0.294 336 G C -0.124 174.698 174.900 -0.130 0.000 1.070 336 G CA -0.144 44.751 45.100 -0.342 0.000 1.172 336 G HN 0.561 nan 8.290 nan 0.000 0.516 337 Q N 0.172 119.942 119.800 -0.050 0.000 2.260 337 Q HA 0.490 4.849 4.340 0.031 0.000 0.238 337 Q C -0.179 175.830 176.000 0.015 0.000 0.948 337 Q CA -1.131 54.682 55.803 0.017 0.000 0.895 337 Q CB 1.163 29.931 28.738 0.049 0.000 1.218 337 Q HN 0.441 nan 8.270 nan 0.000 0.470 338 P HA -0.182 nan 4.420 nan 0.000 0.197 338 P C -0.627 176.637 177.300 -0.060 0.000 1.043 338 P CA 0.462 63.636 63.100 0.123 0.000 0.815 338 P CB 0.127 32.060 31.700 0.388 0.000 0.666 339 Q N -2.447 117.172 119.800 -0.302 0.000 2.696 339 Q HA -0.149 4.209 4.340 0.031 0.000 0.031 339 Q C -0.859 174.736 176.000 -0.674 0.000 1.551 339 Q CA 0.497 55.797 55.803 -0.838 0.000 0.218 339 Q CB -0.675 27.779 28.738 -0.474 0.000 3.220 339 Q HN 0.362 nan 8.270 nan 0.000 0.312 340 Q N 0.639 119.997 119.800 -0.736 0.000 2.248 340 Q HA 0.249 4.607 4.340 0.031 0.000 0.324 340 Q C -1.874 173.963 176.000 -0.272 0.000 0.867 340 Q CA -0.374 55.198 55.803 -0.386 0.000 1.101 340 Q CB 1.119 29.687 28.738 -0.282 0.000 1.328 340 Q HN 0.532 nan 8.270 nan 0.000 0.408 341 P HA 0.017 nan 4.420 nan 0.000 0.195 341 P C -0.555 176.681 177.300 -0.107 0.000 1.086 341 P CA 0.310 63.310 63.100 -0.166 0.000 0.798 341 P CB 0.327 31.932 31.700 -0.159 0.000 0.679 342 Q N 0.241 119.988 119.800 -0.088 0.000 2.397 342 Q HA -0.030 4.329 4.340 0.031 0.000 0.339 342 Q C 0.338 176.313 176.000 -0.043 0.000 1.314 342 Q CA 1.360 57.128 55.803 -0.059 0.000 0.927 342 Q CB -2.107 26.598 28.738 -0.055 0.000 1.037 342 Q HN 0.953 nan 8.270 nan 0.000 0.305 343 G N -0.850 107.930 108.800 -0.033 0.000 2.564 343 G HA2 0.723 4.701 3.960 0.031 0.000 0.139 343 G HA3 0.723 4.701 3.960 0.031 0.000 0.139 343 G C -0.024 174.870 174.900 -0.009 0.000 1.147 343 G CA 0.729 45.817 45.100 -0.020 0.000 1.031 343 G HN 1.651 nan 8.290 nan 0.000 0.482 344 G N 0.000 108.800 108.800 0.000 0.000 5.446 344 G HA2 0.000 3.978 3.960 0.031 0.000 0.244 344 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 344 G CA 0.000 45.110 45.100 0.017 0.000 0.502 344 G HN 0.000 nan 8.290 nan 0.000 0.925