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 1ozu_1_B DATA FIRST_RESID 201 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPXXXX XXXXXXXXXH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDXXXXX XXXXXXXXNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.599 177.584 0.025 0.000 1.274 201 A CA 0.000 52.042 52.037 0.009 0.000 0.836 201 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 202 T N -1.457 113.120 114.554 0.039 0.000 3.015 202 T HA 0.381 4.732 4.350 0.002 0.000 0.250 202 T C 0.536 175.288 174.700 0.088 0.000 1.057 202 T CA 0.897 63.034 62.100 0.061 0.000 1.066 202 T CB -0.019 68.885 68.868 0.060 0.000 0.959 202 T HN 0.656 nan 8.240 nan 0.000 0.488 203 K N 0.265 120.711 120.400 0.076 0.000 2.498 203 K HA 0.737 5.059 4.320 0.002 0.000 0.254 203 K C -1.721 174.916 176.600 0.062 0.000 0.933 203 K CA -0.726 55.619 56.287 0.097 0.000 0.806 203 K CB 2.359 34.918 32.500 0.099 0.000 1.301 203 K HN 0.269 nan 8.250 nan 0.000 0.432 204 A N 1.781 124.655 122.820 0.090 0.000 2.527 204 A HA 0.849 5.171 4.320 0.002 0.000 0.293 204 A C -1.663 176.004 177.584 0.138 0.000 1.117 204 A CA -0.697 51.375 52.037 0.058 0.000 0.723 204 A CB 2.037 20.997 19.000 -0.068 0.000 1.313 204 A HN 0.440 nan 8.150 nan 0.000 0.411 205 V N -0.750 119.222 119.914 0.097 0.000 3.087 205 V HA 0.695 4.817 4.120 0.002 0.000 0.306 205 V C -1.499 174.649 176.094 0.090 0.000 1.187 205 V CA -0.288 62.060 62.300 0.080 0.000 0.999 205 V CB 1.844 33.661 31.823 -0.010 0.000 1.049 205 V HN 1.697 nan 8.190 nan 0.000 0.431 206 C N 5.103 124.457 119.300 0.091 0.000 2.642 206 C HA 0.755 5.217 4.460 0.002 0.000 0.344 206 C C -0.929 174.079 174.990 0.030 0.000 1.110 206 C CA -0.342 58.723 59.018 0.077 0.000 1.298 206 C CB 0.887 28.729 27.740 0.170 0.000 1.827 206 C HN 0.822 nan 8.230 nan 0.000 0.467 207 V N 7.424 127.345 119.914 0.012 0.000 2.364 207 V HA 0.367 4.488 4.120 0.002 0.000 0.272 207 V C 0.090 176.186 176.094 0.003 0.000 1.036 207 V CA -0.172 62.128 62.300 -0.001 0.000 0.880 207 V CB 1.154 32.972 31.823 -0.008 0.000 0.991 207 V HN 0.735 nan 8.190 nan 0.000 0.460 208 L N 6.380 127.605 121.223 0.004 0.000 2.276 208 L HA 0.583 4.924 4.340 0.002 0.000 0.286 208 L C 0.166 177.027 176.870 -0.014 0.000 1.061 208 L CA -0.085 54.755 54.840 0.001 0.000 0.807 208 L CB 0.787 42.857 42.059 0.017 0.000 1.177 208 L HN 0.587 nan 8.230 nan 0.000 0.429 209 K N 1.734 122.121 120.400 -0.020 0.000 2.536 209 K HA 0.808 5.129 4.320 0.002 0.000 0.269 209 K C -0.455 176.127 176.600 -0.031 0.000 0.965 209 K CA -0.809 55.463 56.287 -0.025 0.000 0.860 209 K CB 2.716 35.203 32.500 -0.020 0.000 1.423 209 K HN 0.694 nan 8.250 nan 0.000 0.438 210 G N -0.262 108.519 108.800 -0.031 0.000 2.815 210 G HA2 0.157 4.118 3.960 0.002 0.000 0.305 210 G HA3 0.157 4.118 3.960 0.002 0.000 0.305 210 G C -0.667 174.218 174.900 -0.025 0.000 1.277 210 G CA -0.419 44.662 45.100 -0.033 0.000 0.795 210 G HN 0.510 nan 8.290 nan 0.000 0.528 211 D N -0.197 120.190 120.400 -0.022 0.000 2.347 211 D HA 0.128 4.769 4.640 0.002 0.000 0.213 211 D C 1.428 177.720 176.300 -0.014 0.000 0.985 211 D CA 1.077 55.068 54.000 -0.016 0.000 0.879 211 D CB 0.671 41.465 40.800 -0.012 0.000 0.919 211 D HN 0.403 nan 8.370 nan 0.000 0.526 212 G N 1.028 109.817 108.800 -0.018 0.000 3.008 212 G HA2 0.312 4.273 3.960 0.002 0.000 0.181 212 G HA3 0.312 4.273 3.960 0.002 0.000 0.181 212 G C -1.761 173.126 174.900 -0.022 0.000 1.309 212 G CA -0.484 44.606 45.100 -0.017 0.000 1.009 212 G HN -0.103 nan 8.290 nan 0.000 0.584 213 P HA 0.186 nan 4.420 nan 0.000 0.255 213 P C 0.054 177.331 177.300 -0.038 0.000 1.248 213 P CA -0.057 63.027 63.100 -0.027 0.000 0.807 213 P CB 0.371 32.056 31.700 -0.025 0.000 1.150 214 V N 2.934 122.819 119.914 -0.048 0.000 2.479 214 V HA 0.122 4.244 4.120 0.002 0.000 0.281 214 V C 0.542 176.605 176.094 -0.051 0.000 1.031 214 V CA 0.337 62.599 62.300 -0.064 0.000 1.038 214 V CB 0.017 31.789 31.823 -0.085 0.000 0.981 214 V HN 0.311 nan 8.190 nan 0.000 0.478 215 Q N 3.986 123.756 119.800 -0.050 0.000 2.391 215 Q HA 0.845 5.187 4.340 0.002 0.000 0.279 215 Q C -0.542 175.435 176.000 -0.039 0.000 1.028 215 Q CA -0.831 54.950 55.803 -0.037 0.000 0.836 215 Q CB 2.815 31.535 28.738 -0.030 0.000 1.414 215 Q HN 0.803 nan 8.270 nan 0.000 0.397 216 G N 0.879 109.661 108.800 -0.029 0.000 2.451 216 G HA2 0.516 4.477 3.960 0.002 0.000 0.292 216 G HA3 0.516 4.477 3.960 0.002 0.000 0.292 216 G C -1.818 173.066 174.900 -0.027 0.000 1.427 216 G CA -0.863 44.217 45.100 -0.032 0.000 0.792 216 G HN 0.566 nan 8.290 nan 0.000 0.498 217 I N 0.828 121.372 120.570 -0.043 0.000 2.466 217 I HA 0.456 4.627 4.170 0.002 0.000 0.289 217 I C -0.801 175.248 176.117 -0.113 0.000 1.026 217 I CA -0.863 60.400 61.300 -0.061 0.000 1.078 217 I CB 1.990 39.952 38.000 -0.064 0.000 1.249 217 I HN 0.166 nan 8.210 nan 0.000 0.429 218 I N 5.591 126.083 120.570 -0.129 0.000 2.465 218 I HA 0.379 4.550 4.170 0.002 0.000 0.291 218 I C -0.452 175.407 176.117 -0.430 0.000 1.014 218 I CA -0.622 60.516 61.300 -0.270 0.000 1.093 218 I CB 1.724 39.639 38.000 -0.142 0.000 1.267 218 I HN 0.544 nan 8.210 nan 0.000 0.431 219 N N 5.710 123.931 118.700 -0.799 0.000 2.456 219 N HA 0.599 5.340 4.740 0.002 0.000 0.296 219 N C -1.277 173.631 175.510 -1.004 0.000 1.102 219 N CA -0.271 52.215 53.050 -0.941 0.000 0.924 219 N CB 2.221 39.685 38.487 -1.705 0.000 1.186 219 N HN 0.234 nan 8.380 nan 0.000 0.492 220 F N 0.154 119.876 119.950 -0.381 0.000 2.556 220 F HA 0.347 4.875 4.527 0.002 0.000 0.314 220 F C 0.352 176.169 175.800 0.028 0.000 1.106 220 F CA -0.758 57.181 58.000 -0.102 0.000 0.911 220 F CB 2.074 41.046 39.000 -0.047 0.000 1.190 220 F HN 0.334 nan 8.300 nan 0.000 0.448 221 E N 2.288 122.718 120.200 0.384 0.000 2.275 221 E HA 0.327 4.678 4.350 0.002 0.000 0.270 221 E C -1.575 175.172 176.600 0.246 0.000 0.882 221 E CA -0.636 55.963 56.400 0.332 0.000 0.758 221 E CB 1.827 31.792 29.700 0.443 0.000 1.195 221 E HN 0.707 nan 8.360 nan 0.000 0.419 222 Q N 5.038 124.941 119.800 0.172 0.000 2.891 222 Q HA 0.205 4.547 4.340 0.002 0.000 0.242 222 Q C 0.020 176.076 176.000 0.093 0.000 0.959 222 Q CA -0.344 55.534 55.803 0.126 0.000 0.707 222 Q CB 0.780 29.583 28.738 0.109 0.000 1.283 222 Q HN 0.508 nan 8.270 nan 0.000 0.480 223 K N 1.033 121.485 120.400 0.086 0.000 2.211 223 K HA -0.062 4.259 4.320 0.002 0.000 0.203 223 K C -0.488 176.142 176.600 0.049 0.000 1.050 223 K CA 1.056 57.382 56.287 0.064 0.000 0.945 223 K CB 0.423 32.956 32.500 0.055 0.000 0.732 223 K HN 0.477 nan 8.250 nan 0.000 0.451 224 E N 0.159 120.388 120.200 0.048 0.000 2.176 224 E HA 0.175 4.526 4.350 0.002 0.000 0.267 224 E C -1.080 175.542 176.600 0.037 0.000 0.893 224 E CA -0.260 56.163 56.400 0.037 0.000 0.761 224 E CB 1.924 31.643 29.700 0.033 0.000 1.133 224 E HN -0.138 nan 8.360 nan 0.000 0.409 225 S N 3.756 119.473 115.700 0.028 0.000 2.546 225 S HA -0.018 4.454 4.470 0.002 0.000 0.290 225 S C 0.419 175.033 174.600 0.022 0.000 1.290 225 S CA -0.109 58.105 58.200 0.024 0.000 1.069 225 S CB -0.037 63.173 63.200 0.016 0.000 0.846 225 S HN 0.671 nan 8.310 nan 0.000 0.495 226 N N -0.213 118.501 118.700 0.023 0.000 2.778 226 N HA -0.144 4.597 4.740 0.002 0.000 0.249 226 N C 0.291 175.820 175.510 0.032 0.000 1.069 226 N CA 1.229 54.291 53.050 0.020 0.000 0.831 226 N CB -1.544 36.945 38.487 0.003 0.000 1.142 226 N HN 0.724 nan 8.380 nan 0.000 0.573 227 G N 0.216 109.042 108.800 0.042 0.000 2.537 227 G HA2 0.610 4.571 3.960 0.002 0.000 0.297 227 G HA3 0.610 4.571 3.960 0.002 0.000 0.297 227 G C -2.610 172.330 174.900 0.066 0.000 1.310 227 G CA -0.882 44.246 45.100 0.048 0.000 1.027 227 G HN -0.067 nan 8.290 nan 0.000 0.505 228 P HA 0.260 nan 4.420 nan 0.000 0.271 228 P C -0.525 176.841 177.300 0.110 0.000 1.218 228 P CA -0.318 62.834 63.100 0.086 0.000 0.780 228 P CB 1.158 32.901 31.700 0.072 0.000 0.901 229 V N 3.874 123.872 119.914 0.139 0.000 2.394 229 V HA 0.235 4.356 4.120 0.002 0.000 0.282 229 V C 0.424 176.644 176.094 0.210 0.000 1.031 229 V CA -0.523 61.891 62.300 0.189 0.000 0.881 229 V CB 0.936 32.895 31.823 0.226 0.000 0.982 229 V HN 0.423 nan 8.190 nan 0.000 0.451 230 K N 3.668 124.214 120.400 0.243 0.000 2.258 230 K HA 0.618 4.940 4.320 0.002 0.000 0.284 230 K C -0.969 175.856 176.600 0.375 0.000 1.051 230 K CA -0.412 56.044 56.287 0.280 0.000 0.923 230 K CB 1.653 34.300 32.500 0.245 0.000 1.046 230 K HN 0.464 nan 8.250 nan 0.000 0.474 231 V N 4.003 124.083 119.914 0.276 0.000 2.444 231 V HA 0.536 4.657 4.120 0.002 0.000 0.294 231 V C -0.997 175.221 176.094 0.208 0.000 1.022 231 V CA -0.812 61.504 62.300 0.027 0.000 0.850 231 V CB 0.359 32.158 31.823 -0.040 0.000 0.992 231 V HN 0.947 nan 8.190 nan 0.000 0.426 232 W N 3.476 124.673 121.300 -0.172 0.000 3.137 232 W HA 0.932 5.594 4.660 0.003 0.000 0.324 232 W C -0.159 176.299 176.519 -0.103 0.000 1.253 232 W CA -0.090 57.194 57.345 -0.101 0.000 1.183 232 W CB 1.242 30.665 29.460 -0.062 0.000 1.424 232 W HN 1.014 nan 8.180 nan 0.000 0.566 233 G N 0.468 109.295 108.800 0.045 0.000 2.368 233 G HA2 0.461 4.423 3.960 0.002 0.000 0.269 233 G HA3 0.461 4.423 3.960 0.002 0.000 0.269 233 G C -1.553 173.336 174.900 -0.017 0.000 1.291 233 G CA -0.418 44.649 45.100 -0.055 0.000 0.903 233 G HN 0.890 nan 8.290 nan 0.000 0.483 234 S N -0.916 114.755 115.700 -0.049 0.000 2.541 234 S HA 0.768 5.240 4.470 0.002 0.000 0.271 234 S C -0.986 173.573 174.600 -0.068 0.000 1.133 234 S CA -0.497 57.672 58.200 -0.052 0.000 0.876 234 S CB 1.502 64.688 63.200 -0.024 0.000 1.105 234 S HN 0.685 nan 8.310 nan 0.000 0.470 235 I N 2.878 123.396 120.570 -0.087 0.000 2.533 235 I HA 0.467 4.638 4.170 0.002 0.000 0.290 235 I C -0.345 175.720 176.117 -0.087 0.000 1.056 235 I CA -0.757 60.488 61.300 -0.091 0.000 1.057 235 I CB 2.051 39.974 38.000 -0.128 0.000 1.240 235 I HN 0.555 nan 8.210 nan 0.000 0.423 236 K N 3.089 123.446 120.400 -0.072 0.000 2.306 236 K HA 0.844 5.165 4.320 0.002 0.000 0.236 236 K C 0.561 177.117 176.600 -0.074 0.000 1.013 236 K CA -0.410 55.838 56.287 -0.065 0.000 0.857 236 K CB 1.967 34.441 32.500 -0.043 0.000 1.214 236 K HN 0.743 nan 8.250 nan 0.000 0.449 237 G N 0.133 108.895 108.800 -0.063 0.000 2.141 237 G HA2 -0.207 3.755 3.960 0.002 0.000 0.242 237 G HA3 -0.207 3.755 3.960 0.002 0.000 0.242 237 G C -0.275 174.575 174.900 -0.083 0.000 0.982 237 G CA 0.176 45.239 45.100 -0.060 0.000 0.662 237 G HN 0.362 nan 8.290 nan 0.000 0.527 238 L N 1.503 122.656 121.223 -0.116 0.000 2.379 238 L HA 0.590 4.932 4.340 0.002 0.000 0.269 238 L C 1.478 178.327 176.870 -0.035 0.000 1.084 238 L CA -0.384 54.346 54.840 -0.183 0.000 0.802 238 L CB 1.254 43.094 42.059 -0.366 0.000 1.175 238 L HN 0.335 nan 8.230 nan 0.000 0.448 239 T N -1.585 113.010 114.554 0.069 0.000 2.926 239 T HA 0.081 4.432 4.350 0.002 0.000 0.307 239 T C 0.046 174.877 174.700 0.218 0.000 1.059 239 T CA -0.725 61.463 62.100 0.146 0.000 1.122 239 T CB 0.877 69.844 68.868 0.165 0.000 0.972 239 T HN 0.636 nan 8.240 nan 0.000 0.545 240 E N 1.103 121.368 120.200 0.108 0.000 2.452 240 E HA 0.392 4.744 4.350 0.002 0.000 0.261 240 E C 0.799 177.440 176.600 0.068 0.000 0.987 240 E CA 0.817 57.265 56.400 0.079 0.000 0.926 240 E CB -0.475 29.247 29.700 0.037 0.000 0.934 240 E HN 1.130 nan 8.360 nan 0.000 0.452 241 G N 2.487 111.319 108.800 0.053 0.000 2.352 241 G HA2 -0.137 3.825 3.960 0.002 0.000 0.324 241 G HA3 -0.137 3.825 3.960 0.002 0.000 0.324 241 G C -1.062 173.803 174.900 -0.059 0.000 1.249 241 G CA -0.587 44.498 45.100 -0.025 0.000 1.053 241 G HN 0.549 nan 8.290 nan 0.000 0.492 242 L N 1.350 122.472 121.223 -0.169 0.000 2.350 242 L HA 0.587 4.929 4.340 0.002 0.000 0.275 242 L C 0.069 176.701 176.870 -0.397 0.000 1.099 242 L CA -0.688 54.058 54.840 -0.157 0.000 0.808 242 L CB 1.149 43.152 42.059 -0.092 0.000 1.149 242 L HN 0.551 nan 8.230 nan 0.000 0.442 243 H N 1.717 120.786 119.070 -0.003 0.000 2.782 243 H HA 0.233 4.790 4.556 0.002 0.000 0.347 243 H C -0.035 175.315 175.328 0.037 0.000 1.038 243 H CA -0.668 55.391 56.048 0.018 0.000 1.255 243 H CB 2.024 31.788 29.762 0.003 0.000 1.623 243 H HN 0.760 nan 8.280 nan 0.000 0.525 244 G N 1.841 110.717 108.800 0.128 0.000 2.491 244 G HA2 0.217 4.178 3.960 0.002 0.000 0.238 244 G HA3 0.217 4.178 3.960 0.002 0.000 0.238 244 G C -0.850 174.111 174.900 0.103 0.000 1.277 244 G CA -0.098 45.017 45.100 0.024 0.000 0.851 244 G HN 0.521 nan 8.290 nan 0.000 0.573 245 F N 2.169 122.041 119.950 -0.131 0.000 2.659 245 F HA 0.454 4.982 4.527 0.002 0.000 0.342 245 F C -0.185 175.701 175.800 0.143 0.000 1.168 245 F CA -0.928 57.075 58.000 0.004 0.000 1.003 245 F CB 1.192 40.228 39.000 0.060 0.000 1.267 245 F HN 0.595 nan 8.300 nan 0.000 0.463 246 H N 3.475 122.542 119.070 -0.006 0.000 2.851 246 H HA 0.514 5.072 4.556 0.002 0.000 0.372 246 H C -1.182 174.102 175.328 -0.073 0.000 1.158 246 H CA -1.433 54.569 56.048 -0.076 0.000 1.159 246 H CB 2.641 32.360 29.762 -0.072 0.000 1.757 246 H HN 0.208 nan 8.280 nan 0.000 0.546 247 V N 3.241 123.180 119.914 0.041 0.000 2.432 247 V HA 0.097 4.218 4.120 0.002 0.000 0.275 247 V C 0.217 176.331 176.094 0.035 0.000 1.043 247 V CA -0.386 61.930 62.300 0.026 0.000 0.925 247 V CB 0.532 32.342 31.823 -0.022 0.000 0.985 247 V HN 0.709 nan 8.190 nan 0.000 0.466 248 H N 2.642 121.701 119.070 -0.017 0.000 2.525 248 H HA 0.239 4.796 4.556 0.003 0.000 0.340 248 H C 0.840 176.100 175.328 -0.112 0.000 1.168 248 H CA -0.410 55.643 56.048 0.010 0.000 1.247 248 H CB 2.314 32.112 29.762 0.061 0.000 1.568 248 H HN 0.774 nan 8.280 nan 0.000 0.536 249 E N 2.007 122.145 120.200 -0.103 0.000 2.085 249 E HA -0.123 4.228 4.350 0.002 0.000 0.194 249 E C -0.457 175.815 176.600 -0.546 0.000 0.994 249 E CA 1.154 57.300 56.400 -0.422 0.000 0.801 249 E CB 0.266 29.521 29.700 -0.742 0.000 0.743 249 E HN 0.232 nan 8.360 nan 0.000 0.453 250 F N -0.695 119.259 119.950 0.007 0.000 2.443 250 F HA 0.411 4.939 4.527 0.002 0.000 0.335 250 F C 0.929 176.706 175.800 -0.038 0.000 1.104 250 F CA -0.807 57.178 58.000 -0.024 0.000 1.013 250 F CB 1.847 40.850 39.000 0.005 0.000 1.136 250 F HN -0.136 nan 8.300 nan 0.000 0.470 251 G N 1.425 110.304 108.800 0.131 0.000 3.455 251 G HA2 0.095 4.056 3.960 0.002 0.000 0.250 251 G HA3 0.095 4.056 3.960 0.002 0.000 0.250 251 G C -0.729 174.203 174.900 0.053 0.000 1.071 251 G CA -0.099 45.027 45.100 0.045 0.000 1.812 251 G HN 0.490 nan 8.290 nan 0.000 0.643 252 D N 0.182 120.633 120.400 0.085 0.000 2.453 252 D HA 0.155 4.796 4.640 0.002 0.000 0.238 252 D C 0.226 176.543 176.300 0.028 0.000 1.088 252 D CA -0.554 53.471 54.000 0.041 0.000 0.854 252 D CB 0.425 41.242 40.800 0.028 0.000 1.076 252 D HN 0.220 nan 8.370 nan 0.000 0.533 253 N N 1.870 120.574 118.700 0.006 0.000 2.328 253 N HA -0.007 4.734 4.740 0.002 0.000 0.247 253 N C 1.300 176.805 175.510 -0.008 0.000 1.165 253 N CA 0.006 53.055 53.050 -0.002 0.000 0.873 253 N CB 0.794 39.276 38.487 -0.009 0.000 1.125 253 N HN 0.417 nan 8.380 nan 0.000 0.513 254 T N -2.189 112.359 114.554 -0.010 0.000 2.833 254 T HA -0.093 4.258 4.350 0.002 0.000 0.269 254 T C 1.329 176.022 174.700 -0.012 0.000 1.054 254 T CA 0.786 62.877 62.100 -0.014 0.000 1.135 254 T CB 0.000 68.855 68.868 -0.022 0.000 0.869 254 T HN 0.111 nan 8.240 nan 0.000 0.466 255 A N 0.643 123.458 122.820 -0.008 0.000 2.911 255 A HA 0.739 5.061 4.320 0.002 0.000 0.304 255 A C 1.262 178.842 177.584 -0.006 0.000 1.144 255 A CA 0.019 52.053 52.037 -0.005 0.000 0.988 255 A CB -0.882 18.118 19.000 -0.001 0.000 1.141 255 A HN 1.119 nan 8.150 nan 0.000 0.552 256 G N -0.570 108.223 108.800 -0.011 0.000 2.566 256 G HA2 -0.357 3.604 3.960 0.002 0.000 0.280 256 G HA3 -0.357 3.604 3.960 0.002 0.000 0.280 256 G C 1.054 175.941 174.900 -0.022 0.000 1.225 256 G CA 0.177 45.267 45.100 -0.017 0.000 0.966 256 G HN 0.877 nan 8.290 nan 0.000 0.560 257 c N 1.112 119.689 118.600 -0.037 0.000 2.472 257 c HA 0.184 4.756 4.570 0.002 0.000 0.278 257 c C 3.167 177.229 174.090 -0.046 0.000 1.447 257 c CA 2.078 58.369 56.329 -0.063 0.000 1.773 257 c CB -1.709 40.738 42.510 -0.105 0.000 1.793 257 c HN 1.133 nan 8.230 nan 0.000 0.544 258 T N -0.399 114.146 114.554 -0.015 0.000 3.035 258 T HA -0.089 4.262 4.350 0.002 0.000 0.268 258 T C 1.429 176.151 174.700 0.036 0.000 1.109 258 T CA 1.664 63.770 62.100 0.012 0.000 1.119 258 T CB -0.408 68.470 68.868 0.017 0.000 0.900 258 T HN 0.599 nan 8.240 nan 0.000 0.503 259 S N 0.155 115.874 115.700 0.033 0.000 2.577 259 S HA 0.610 5.081 4.470 0.002 0.000 0.219 259 S C 1.914 176.584 174.600 0.116 0.000 0.962 259 S CA -0.014 58.219 58.200 0.055 0.000 0.921 259 S CB 0.042 63.254 63.200 0.019 0.000 0.789 259 S HN 0.606 nan 8.310 nan 0.000 0.497 260 A N 1.436 124.322 122.820 0.110 0.000 2.209 260 A HA 0.539 4.860 4.320 0.002 0.000 0.212 260 A C 1.529 179.301 177.584 0.313 0.000 1.158 260 A CA 0.544 52.680 52.037 0.164 0.000 0.742 260 A CB -1.148 17.873 19.000 0.036 0.000 0.790 260 A HN 1.447 nan 8.150 nan 0.000 0.472 261 G N -0.941 108.069 108.800 0.350 0.000 2.725 261 G HA2 -0.111 3.850 3.960 0.002 0.000 0.220 261 G HA3 -0.111 3.850 3.960 0.002 0.000 0.220 261 G C -2.761 172.364 174.900 0.376 0.000 1.357 261 G CA -0.336 45.006 45.100 0.403 0.000 0.866 261 G HN 0.417 nan 8.290 nan 0.000 0.548 262 P HA 0.260 nan 4.420 nan 0.000 0.279 262 P C 0.013 177.311 177.300 -0.003 0.000 1.282 262 P CA -0.413 62.785 63.100 0.163 0.000 0.788 262 P CB 0.255 31.970 31.700 0.025 0.000 1.139 263 H N -0.763 118.072 119.070 -0.392 0.000 3.001 263 H HA -0.035 4.522 4.556 0.002 0.000 0.334 263 H C 0.041 175.139 175.328 -0.383 0.000 1.034 263 H CA -0.455 55.234 56.048 -0.598 0.000 1.420 263 H CB -0.038 29.487 29.762 -0.395 0.000 1.405 263 H HN 0.295 nan 8.280 nan 0.000 0.593 264 F N 3.652 123.399 119.950 -0.338 0.000 2.533 264 F HA 0.020 4.548 4.527 0.002 0.000 0.378 264 F C 0.030 175.618 175.800 -0.352 0.000 1.070 264 F CA -0.403 57.410 58.000 -0.312 0.000 1.172 264 F CB -0.088 38.761 39.000 -0.251 0.000 1.085 264 F HN 0.501 nan 8.300 nan 0.000 0.552 265 N N 6.537 124.802 118.700 -0.725 0.000 2.946 265 N HA 0.278 5.019 4.740 0.002 0.000 0.213 265 N C -2.693 172.486 175.510 -0.553 0.000 1.440 265 N CA -1.016 51.592 53.050 -0.736 0.000 0.745 265 N CB 0.486 38.514 38.487 -0.765 0.000 1.471 265 N HN 0.305 nan 8.380 nan 0.000 0.569 281 V N 2.253 122.034 119.914 -0.220 0.000 2.324 281 V HA -0.223 3.898 4.120 0.002 0.000 0.250 281 V C 2.239 178.249 176.094 -0.140 0.000 1.060 281 V CA 2.629 64.735 62.300 -0.325 0.000 1.042 281 V CB -0.469 30.911 31.823 -0.739 0.000 0.650 281 V HN 0.985 nan 8.190 nan 0.000 0.450 282 G N -0.944 107.794 108.800 -0.104 0.000 2.848 282 G HA2 -0.108 3.853 3.960 0.002 0.000 0.208 282 G HA3 -0.108 3.853 3.960 0.002 0.000 0.208 282 G C 0.437 175.318 174.900 -0.031 0.000 1.152 282 G CA 0.124 45.227 45.100 0.005 0.000 0.789 282 G HN 0.485 nan 8.290 nan 0.000 0.531 283 D N 0.698 121.084 120.400 -0.023 0.000 2.352 283 D HA 0.169 4.810 4.640 0.002 0.000 0.245 283 D C 0.963 177.324 176.300 0.102 0.000 1.224 283 D CA -0.235 53.775 54.000 0.017 0.000 0.879 283 D CB 0.608 41.410 40.800 0.004 0.000 1.057 283 D HN 0.059 nan 8.370 nan 0.000 0.491 284 L N 3.488 124.814 121.223 0.171 0.000 2.791 284 L HA 0.317 4.658 4.340 0.002 0.000 0.239 284 L C 1.557 178.596 176.870 0.281 0.000 1.203 284 L CA -0.165 54.795 54.840 0.200 0.000 1.002 284 L CB -0.395 41.753 42.059 0.148 0.000 1.295 284 L HN 0.664 nan 8.230 nan 0.000 0.504 285 G N 0.879 109.825 108.800 0.244 0.000 2.509 285 G HA2 -0.255 3.707 3.960 0.002 0.000 0.259 285 G HA3 -0.255 3.707 3.960 0.002 0.000 0.259 285 G C -0.245 174.790 174.900 0.226 0.000 1.169 285 G CA -0.382 44.839 45.100 0.202 0.000 0.953 285 G HN 0.319 nan 8.290 nan 0.000 0.563 286 N N -0.263 118.531 118.700 0.157 0.000 2.328 286 N HA 0.647 5.388 4.740 0.002 0.000 0.299 286 N C -0.066 175.462 175.510 0.030 0.000 1.179 286 N CA 0.232 53.348 53.050 0.111 0.000 0.793 286 N CB 2.284 40.806 38.487 0.058 0.000 1.366 286 N HN 1.295 nan 8.380 nan 0.000 0.493 287 V N -1.813 118.072 119.914 -0.049 0.000 2.881 287 V HA 0.733 4.854 4.120 0.002 0.000 0.316 287 V C -0.093 175.986 176.094 -0.025 0.000 1.070 287 V CA -0.417 61.791 62.300 -0.152 0.000 0.976 287 V CB 1.608 33.185 31.823 -0.410 0.000 1.038 287 V HN 0.574 nan 8.190 nan 0.000 0.446 288 T N 3.154 117.690 114.554 -0.030 0.000 2.791 288 T HA 0.755 5.106 4.350 0.002 0.000 0.288 288 T C 0.016 174.727 174.700 0.018 0.000 0.999 288 T CA 0.104 62.213 62.100 0.014 0.000 0.952 288 T CB 1.118 69.985 68.868 -0.003 0.000 0.938 288 T HN 1.322 nan 8.240 nan 0.000 0.444 289 A N 3.583 126.448 122.820 0.074 0.000 2.309 289 A HA 0.618 4.939 4.320 0.002 0.000 0.298 289 A C 0.407 178.010 177.584 0.031 0.000 1.165 289 A CA -0.852 51.210 52.037 0.042 0.000 0.821 289 A CB 0.235 19.276 19.000 0.068 0.000 1.102 289 A HN 0.861 nan 8.150 nan 0.000 0.500 290 D N 1.645 122.050 120.400 0.009 0.000 2.440 290 D HA 0.127 4.769 4.640 0.002 0.000 0.269 290 D C 0.707 177.013 176.300 0.010 0.000 1.249 290 D CA -0.295 53.709 54.000 0.007 0.000 1.055 290 D CB 0.346 41.145 40.800 -0.001 0.000 1.104 290 D HN 0.431 nan 8.370 nan 0.000 0.561 291 K N -1.056 119.348 120.400 0.006 0.000 2.281 291 K HA -0.100 4.222 4.320 0.002 0.000 0.203 291 K C 0.620 177.223 176.600 0.004 0.000 1.046 291 K CA 1.148 57.439 56.287 0.007 0.000 0.938 291 K CB -0.081 32.422 32.500 0.004 0.000 0.737 291 K HN 0.382 nan 8.250 nan 0.000 0.458 292 D N -0.433 119.967 120.400 0.000 0.000 2.340 292 D HA 0.031 4.672 4.640 0.002 0.000 0.220 292 D C 0.961 177.256 176.300 -0.008 0.000 1.039 292 D CA 0.626 54.623 54.000 -0.004 0.000 0.866 292 D CB 0.722 41.518 40.800 -0.006 0.000 0.913 292 D HN 0.388 nan 8.370 nan 0.000 0.523 293 G N 0.475 109.272 108.800 -0.006 0.000 2.143 293 G HA2 -0.263 3.698 3.960 0.002 0.000 0.249 293 G HA3 -0.263 3.698 3.960 0.002 0.000 0.249 293 G C 0.272 175.150 174.900 -0.036 0.000 0.981 293 G CA 0.163 45.253 45.100 -0.016 0.000 0.665 293 G HN 0.269 nan 8.290 nan 0.000 0.528 294 V N 0.675 120.572 119.914 -0.029 0.000 2.398 294 V HA 0.786 4.907 4.120 0.002 0.000 0.286 294 V C 0.545 176.614 176.094 -0.042 0.000 1.026 294 V CA -0.172 62.104 62.300 -0.039 0.000 0.868 294 V CB 1.644 33.451 31.823 -0.028 0.000 0.982 294 V HN 1.147 nan 8.190 nan 0.000 0.443 295 A N 3.550 126.330 122.820 -0.067 0.000 2.273 295 A HA 0.662 4.983 4.320 0.002 0.000 0.315 295 A C -0.619 176.915 177.584 -0.083 0.000 1.256 295 A CA -0.592 51.398 52.037 -0.078 0.000 0.851 295 A CB 0.388 19.317 19.000 -0.119 0.000 1.172 295 A HN 0.740 nan 8.150 nan 0.000 0.508 296 D N 1.547 121.913 120.400 -0.057 0.000 2.264 296 D HA 0.456 5.098 4.640 0.002 0.000 0.250 296 D C -0.411 175.857 176.300 -0.053 0.000 1.113 296 D CA 0.266 54.243 54.000 -0.038 0.000 0.871 296 D CB 1.705 42.498 40.800 -0.012 0.000 1.167 296 D HN 0.180 nan 8.370 nan 0.000 0.447 297 V N 1.696 121.584 119.914 -0.045 0.000 2.448 297 V HA 0.567 4.689 4.120 0.002 0.000 0.295 297 V C -0.036 176.095 176.094 0.061 0.000 1.025 297 V CA -0.529 61.738 62.300 -0.055 0.000 0.859 297 V CB 1.756 33.489 31.823 -0.150 0.000 0.988 297 V HN 0.506 nan 8.190 nan 0.000 0.431 298 S N 5.682 121.420 115.700 0.064 0.000 2.680 298 S HA 0.711 5.182 4.470 0.002 0.000 0.262 298 S C -1.134 173.520 174.600 0.090 0.000 1.138 298 S CA -0.333 57.930 58.200 0.105 0.000 1.072 298 S CB 0.331 63.564 63.200 0.055 0.000 1.097 298 S HN 0.567 nan 8.310 nan 0.000 0.468 299 I N 2.930 123.577 120.570 0.129 0.000 2.730 299 I HA 0.513 4.685 4.170 0.002 0.000 0.298 299 I C -0.388 175.808 176.117 0.131 0.000 1.089 299 I CA -0.682 60.694 61.300 0.128 0.000 1.041 299 I CB 2.354 40.459 38.000 0.175 0.000 1.235 299 I HN 0.531 nan 8.210 nan 0.000 0.423 300 E N 4.616 124.881 120.200 0.110 0.000 2.199 300 E HA 0.294 4.645 4.350 0.002 0.000 0.265 300 E C -1.753 174.914 176.600 0.112 0.000 0.882 300 E CA -0.532 55.934 56.400 0.108 0.000 0.759 300 E CB 1.683 31.428 29.700 0.076 0.000 1.148 300 E HN 0.505 nan 8.360 nan 0.000 0.412 301 D N 2.650 123.127 120.400 0.128 0.000 2.863 301 D HA 0.199 4.840 4.640 0.002 0.000 0.245 301 D C -0.518 175.851 176.300 0.116 0.000 1.211 301 D CA -0.462 53.611 54.000 0.121 0.000 0.888 301 D CB 2.084 42.968 40.800 0.140 0.000 1.483 301 D HN 0.365 nan 8.370 nan 0.000 0.533 302 S N 1.750 117.508 115.700 0.098 0.000 2.540 302 S HA 0.071 4.542 4.470 0.002 0.000 0.218 302 S C 1.583 176.251 174.600 0.113 0.000 0.977 302 S CA -0.215 58.042 58.200 0.094 0.000 0.918 302 S CB 0.799 64.043 63.200 0.073 0.000 0.806 302 S HN 0.414 nan 8.310 nan 0.000 0.496 303 V N 2.020 122.007 119.914 0.122 0.000 2.672 303 V HA 0.221 4.343 4.120 0.002 0.000 0.242 303 V C 1.079 177.294 176.094 0.201 0.000 1.059 303 V CA 0.275 62.670 62.300 0.160 0.000 1.081 303 V CB -0.383 31.483 31.823 0.070 0.000 0.752 303 V HN 0.549 nan 8.190 nan 0.000 0.472 304 I N -1.016 119.635 120.570 0.135 0.000 3.060 304 I HA 0.493 4.664 4.170 0.002 0.000 0.285 304 I C 0.153 176.366 176.117 0.161 0.000 1.190 304 I CA 0.512 61.901 61.300 0.148 0.000 1.363 304 I CB 0.796 38.870 38.000 0.123 0.000 1.396 304 I HN 0.139 nan 8.210 nan 0.000 0.607 305 S N 2.202 117.984 115.700 0.136 0.000 2.596 305 S HA 0.523 4.995 4.470 0.002 0.000 0.270 305 S C -0.160 174.458 174.600 0.031 0.000 1.155 305 S CA -0.886 57.372 58.200 0.096 0.000 0.827 305 S CB 1.531 64.796 63.200 0.108 0.000 1.130 305 S HN 0.695 nan 8.310 nan 0.000 0.467 306 L N 2.362 123.596 121.223 0.018 0.000 2.700 306 L HA 0.369 4.710 4.340 0.002 0.000 0.234 306 L C 0.418 177.281 176.870 -0.012 0.000 1.156 306 L CA -0.032 54.794 54.840 -0.024 0.000 0.946 306 L CB -0.082 41.971 42.059 -0.009 0.000 1.216 306 L HN 0.669 nan 8.230 nan 0.000 0.493 307 S N -1.702 114.003 115.700 0.009 0.000 2.615 307 S HA 0.829 5.301 4.470 0.002 0.000 0.269 307 S C -0.105 174.508 174.600 0.023 0.000 1.161 307 S CA -0.109 58.096 58.200 0.008 0.000 0.817 307 S CB 2.123 65.328 63.200 0.007 0.000 1.131 307 S HN 0.327 nan 8.310 nan 0.000 0.467 308 G N 1.264 110.073 108.800 0.016 0.000 2.632 308 G HA2 -0.151 3.811 3.960 0.002 0.000 0.224 308 G HA3 -0.151 3.811 3.960 0.002 0.000 0.224 308 G C -0.099 174.830 174.900 0.048 0.000 1.341 308 G CA 0.410 45.518 45.100 0.013 0.000 0.880 308 G HN 0.780 nan 8.290 nan 0.000 0.566 309 D N 0.220 120.635 120.400 0.025 0.000 2.219 309 D HA 0.027 4.669 4.640 0.002 0.000 0.205 309 D C 1.289 177.772 176.300 0.305 0.000 0.970 309 D CA 1.517 55.574 54.000 0.095 0.000 0.851 309 D CB -0.080 40.722 40.800 0.004 0.000 0.943 309 D HN 0.588 nan 8.370 nan 0.000 0.488 313 I N 4.276 124.688 120.570 -0.263 0.000 2.752 313 I HA 0.214 4.386 4.170 0.002 0.000 0.289 313 I C 1.723 177.728 176.117 -0.186 0.000 1.197 313 I CA 2.014 63.187 61.300 -0.212 0.000 1.432 313 I CB -0.424 37.492 38.000 -0.139 0.000 1.359 313 I HN 0.646 nan 8.210 nan 0.000 0.571 314 G N 6.067 114.771 108.800 -0.160 0.000 2.179 314 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 314 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 314 G C 0.627 175.446 174.900 -0.134 0.000 0.977 314 G CA -0.060 44.968 45.100 -0.119 0.000 0.641 314 G HN 0.598 nan 8.290 nan 0.000 0.533 315 R N -0.517 119.857 120.500 -0.211 0.000 2.719 315 R HA 0.686 5.028 4.340 0.002 0.000 0.233 315 R C -0.446 175.769 176.300 -0.143 0.000 1.257 315 R CA -0.282 55.683 56.100 -0.225 0.000 1.109 315 R CB 0.598 30.637 30.300 -0.435 0.000 1.447 315 R HN 0.117 nan 8.270 nan 0.000 0.537 316 T N 1.596 116.097 114.554 -0.090 0.000 2.797 316 T HA 0.298 4.649 4.350 0.002 0.000 0.279 316 T C -0.857 173.832 174.700 -0.019 0.000 0.991 316 T CA -0.595 61.484 62.100 -0.036 0.000 0.979 316 T CB 1.100 69.972 68.868 0.007 0.000 0.943 316 T HN 0.145 nan 8.240 nan 0.000 0.444 317 L N 5.170 126.378 121.223 -0.025 0.000 2.312 317 L HA 0.689 5.031 4.340 0.002 0.000 0.281 317 L C -0.935 175.921 176.870 -0.023 0.000 1.070 317 L CA -0.087 54.738 54.840 -0.025 0.000 0.805 317 L CB 0.843 42.912 42.059 0.017 0.000 1.174 317 L HN 0.426 nan 8.230 nan 0.000 0.434 318 V N 5.432 125.331 119.914 -0.026 0.000 2.709 318 V HA 0.499 4.621 4.120 0.002 0.000 0.308 318 V C -0.749 175.336 176.094 -0.015 0.000 1.062 318 V CA -0.806 61.437 62.300 -0.095 0.000 0.901 318 V CB 2.006 33.663 31.823 -0.276 0.000 1.003 318 V HN 0.546 nan 8.190 nan 0.000 0.425 319 V N 4.563 124.463 119.914 -0.023 0.000 2.459 319 V HA 0.579 4.700 4.120 0.002 0.000 0.295 319 V C -0.453 175.596 176.094 -0.075 0.000 1.029 319 V CA -0.199 62.144 62.300 0.072 0.000 0.874 319 V CB 1.344 33.223 31.823 0.093 0.000 0.985 319 V HN 0.908 nan 8.190 nan 0.000 0.438 320 H N 3.594 122.695 119.070 0.051 0.000 2.544 320 H HA 0.297 4.854 4.556 0.002 0.000 0.342 320 H C 0.703 176.140 175.328 0.182 0.000 1.185 320 H CA 0.110 56.197 56.048 0.065 0.000 1.264 320 H CB 2.063 31.832 29.762 0.012 0.000 1.607 320 H HN 0.855 nan 8.280 nan 0.000 0.550 321 E N 1.400 121.778 120.200 0.296 0.000 2.085 321 E HA -0.117 4.234 4.350 0.002 0.000 0.194 321 E C -0.295 176.434 176.600 0.216 0.000 0.994 321 E CA 1.289 57.843 56.400 0.256 0.000 0.801 321 E CB 0.367 30.164 29.700 0.161 0.000 0.743 321 E HN 0.416 nan 8.360 nan 0.000 0.453 322 K N -0.734 119.741 120.400 0.125 0.000 2.346 322 K HA 0.557 4.879 4.320 0.002 0.000 0.238 322 K C -0.759 175.816 176.600 -0.042 0.000 1.039 322 K CA -0.609 55.666 56.287 -0.019 0.000 0.861 322 K CB 1.675 34.176 32.500 0.001 0.000 1.278 322 K HN 0.047 nan 8.250 nan 0.000 0.460 323 A N 0.838 123.605 122.820 -0.087 0.000 2.406 323 A HA 0.052 4.373 4.320 0.002 0.000 0.243 323 A C -0.421 177.158 177.584 -0.008 0.000 1.082 323 A CA 0.232 52.238 52.037 -0.051 0.000 0.786 323 A CB 0.049 19.015 19.000 -0.056 0.000 1.029 323 A HN 0.722 nan 8.150 nan 0.000 0.495 324 D N 0.673 121.089 120.400 0.026 0.000 2.479 324 D HA 0.195 4.837 4.640 0.002 0.000 0.247 324 D C -0.196 176.140 176.300 0.061 0.000 1.119 324 D CA -0.408 53.638 54.000 0.078 0.000 0.922 324 D CB 0.317 41.215 40.800 0.164 0.000 1.014 324 D HN 0.517 nan 8.370 nan 0.000 0.510 340 A N 0.360 123.165 122.820 -0.026 0.000 2.206 340 A HA 0.584 4.906 4.320 0.002 0.000 0.211 340 A C 2.057 179.665 177.584 0.040 0.000 1.158 340 A CA 1.574 53.555 52.037 -0.093 0.000 0.761 340 A CB -0.966 17.761 19.000 -0.456 0.000 0.801 340 A HN 2.242 nan 8.150 nan 0.000 0.473 341 G N -0.353 108.500 108.800 0.089 0.000 2.562 341 G HA2 -0.129 3.832 3.960 0.002 0.000 0.250 341 G HA3 -0.129 3.832 3.960 0.002 0.000 0.250 341 G C 0.414 175.469 174.900 0.259 0.000 1.269 341 G CA 0.439 45.627 45.100 0.146 0.000 0.919 341 G HN 1.799 nan 8.290 nan 0.000 0.574 342 S N -0.195 115.617 115.700 0.187 0.000 2.576 342 S HA 0.472 4.944 4.470 0.002 0.000 0.272 342 S C 0.528 175.200 174.600 0.121 0.000 1.352 342 S CA 0.534 58.820 58.200 0.144 0.000 1.021 342 S CB 0.818 64.066 63.200 0.079 0.000 0.887 342 S HN 0.799 nan 8.310 nan 0.000 0.542 343 R N 2.011 122.500 120.500 -0.018 0.000 2.235 343 R HA 0.304 4.646 4.340 0.002 0.000 0.338 343 R C 0.628 176.854 176.300 -0.125 0.000 1.087 343 R CA -0.270 55.698 56.100 -0.219 0.000 0.948 343 R CB 0.185 30.335 30.300 -0.250 0.000 1.099 343 R HN 0.663 nan 8.270 nan 0.000 0.483 344 L N 1.358 122.518 121.223 -0.105 0.000 2.109 344 L HA 0.060 4.401 4.340 0.002 0.000 0.207 344 L C 0.929 177.756 176.870 -0.072 0.000 1.086 344 L CA 0.872 55.675 54.840 -0.063 0.000 0.760 344 L CB -0.068 41.957 42.059 -0.055 0.000 0.910 344 L HN 0.580 nan 8.230 nan 0.000 0.437 345 A N -1.327 121.439 122.820 -0.091 0.000 2.612 345 A HA 0.619 4.940 4.320 0.002 0.000 0.293 345 A C -1.184 176.355 177.584 -0.075 0.000 1.075 345 A CA -0.499 51.497 52.037 -0.068 0.000 0.680 345 A CB 1.264 20.234 19.000 -0.050 0.000 1.279 345 A HN 0.240 nan 8.150 nan 0.000 0.411 346 c N -0.984 117.583 118.600 -0.055 0.000 3.306 346 c HA 1.052 5.624 4.570 0.002 0.000 0.335 346 c C 0.055 174.130 174.090 -0.026 0.000 1.382 346 c CA -0.054 56.245 56.329 -0.051 0.000 1.254 346 c CB 1.204 43.663 42.510 -0.086 0.000 1.555 346 c HN 2.518 nan 8.230 nan 0.000 0.463 347 G N -0.147 108.643 108.800 -0.016 0.000 2.646 347 G HA2 0.627 4.589 3.960 0.002 0.000 0.291 347 G HA3 0.627 4.589 3.960 0.002 0.000 0.291 347 G C -1.668 173.223 174.900 -0.015 0.000 1.445 347 G CA -0.481 44.612 45.100 -0.011 0.000 0.814 347 G HN 1.310 nan 8.290 nan 0.000 0.495 348 V N 1.120 121.022 119.914 -0.021 0.000 2.583 348 V HA 0.324 4.445 4.120 0.002 0.000 0.287 348 V C 0.510 176.575 176.094 -0.047 0.000 1.051 348 V CA -0.342 61.936 62.300 -0.037 0.000 1.010 348 V CB 1.296 33.100 31.823 -0.032 0.000 0.988 348 V HN 0.535 nan 8.190 nan 0.000 0.478 349 I N 4.200 124.714 120.570 -0.093 0.000 2.379 349 I HA 0.453 4.624 4.170 0.002 0.000 0.290 349 I C 0.941 176.986 176.117 -0.119 0.000 1.063 349 I CA 0.481 61.702 61.300 -0.132 0.000 1.351 349 I CB 0.769 38.588 38.000 -0.302 0.000 1.410 349 I HN 0.748 nan 8.210 nan 0.000 0.505 350 G N 6.496 115.252 108.800 -0.073 0.000 2.454 350 G HA2 0.664 4.625 3.960 0.002 0.000 0.329 350 G HA3 0.664 4.625 3.960 0.002 0.000 0.329 350 G C -0.451 174.420 174.900 -0.047 0.000 1.177 350 G CA -0.815 44.252 45.100 -0.055 0.000 0.951 350 G HN 0.478 nan 8.290 nan 0.000 0.485 351 I N 1.253 121.799 120.570 -0.039 0.000 2.598 351 I HA 0.181 4.352 4.170 0.002 0.000 0.284 351 I C 1.308 177.421 176.117 -0.007 0.000 1.140 351 I CA 0.040 61.326 61.300 -0.024 0.000 1.420 351 I CB 1.596 39.583 38.000 -0.021 0.000 1.387 351 I HN 0.585 nan 8.210 nan 0.000 0.553 352 A N 5.676 128.500 122.820 0.006 0.000 2.192 352 A HA 0.242 4.563 4.320 0.002 0.000 0.208 352 A C 0.705 178.303 177.584 0.023 0.000 1.220 352 A CA 0.370 52.415 52.037 0.014 0.000 0.900 352 A CB 0.549 19.559 19.000 0.018 0.000 0.937 352 A HN 0.731 nan 8.150 nan 0.000 0.487 353 Q N 0.000 119.816 119.800 0.027 0.000 2.315 353 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 353 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 353 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 353 Q HN 0.000 nan 8.270 nan 0.000 0.481