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 3l25_1_E DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI MYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PKIDRGWVCV FQLQDGKTLG LKI 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 218 D HA 0.000 nan 4.640 nan 0.000 0.175 218 D C 0.000 176.329 176.300 0.049 0.000 2.045 218 D CA 0.000 54.027 54.000 0.045 0.000 0.868 218 D CB 0.000 40.817 40.800 0.028 0.000 0.688 219 I N 1.748 122.343 120.570 0.042 0.000 2.647 219 I HA 0.390 4.560 4.170 0.000 0.000 0.295 219 I C 0.044 176.154 176.117 -0.012 0.000 1.078 219 I CA -0.382 60.926 61.300 0.013 0.000 1.048 219 I CB 1.817 39.815 38.000 -0.002 0.000 1.239 219 I HN 0.420 nan 8.210 nan 0.000 0.421 220 S N 5.171 120.855 115.700 -0.027 0.000 2.617 220 S HA 0.445 4.915 4.470 0.000 0.000 0.269 220 S C 1.091 175.659 174.600 -0.053 0.000 1.292 220 S CA 0.047 58.228 58.200 -0.032 0.000 1.010 220 S CB 1.777 64.960 63.200 -0.028 0.000 0.944 220 S HN 0.806 nan 8.310 nan 0.000 0.536 221 A N 1.984 124.777 122.820 -0.045 0.000 1.940 221 A HA -0.133 4.187 4.320 0.000 0.000 0.219 221 A C 2.163 179.696 177.584 -0.084 0.000 1.176 221 A CA 1.886 53.889 52.037 -0.056 0.000 0.631 221 A CB -0.902 18.076 19.000 -0.036 0.000 0.814 221 A HN 0.961 nan 8.150 nan 0.000 0.446 222 K N -0.667 119.687 120.400 -0.076 0.000 2.057 222 K HA -0.198 4.122 4.320 0.000 0.000 0.207 222 K C 1.347 177.882 176.600 -0.110 0.000 1.049 222 K CA 1.707 57.938 56.287 -0.093 0.000 0.931 222 K CB -0.205 32.256 32.500 -0.065 0.000 0.714 222 K HN 0.356 nan 8.250 nan 0.000 0.440 223 D N 0.787 121.132 120.400 -0.092 0.000 2.117 223 D HA -0.154 4.486 4.640 0.000 0.000 0.198 223 D C 1.815 178.031 176.300 -0.141 0.000 0.982 223 D CA 0.691 54.635 54.000 -0.094 0.000 0.828 223 D CB -0.153 40.604 40.800 -0.072 0.000 0.967 223 D HN 0.123 nan 8.370 nan 0.000 0.464 224 L N 0.984 122.100 121.223 -0.179 0.000 2.046 224 L HA -0.087 4.253 4.340 0.000 0.000 0.208 224 L C 2.239 178.979 176.870 -0.216 0.000 1.077 224 L CA 1.590 56.282 54.840 -0.246 0.000 0.747 224 L CB -0.399 41.525 42.059 -0.226 0.000 0.896 224 L HN -0.114 nan 8.230 nan 0.000 0.432 225 R N -0.638 119.740 120.500 -0.205 0.000 2.083 225 R HA -0.191 4.149 4.340 0.000 0.000 0.237 225 R C 1.987 178.107 176.300 -0.300 0.000 1.137 225 R CA 1.788 57.721 56.100 -0.280 0.000 0.951 225 R CB -0.285 29.804 30.300 -0.350 0.000 0.851 225 R HN 0.456 nan 8.270 nan 0.000 0.434 226 N N 0.840 119.410 118.700 -0.216 0.000 2.120 226 N HA -0.147 4.593 4.740 0.000 0.000 0.188 226 N C 1.892 177.410 175.510 0.014 0.000 1.024 226 N CA 1.430 54.421 53.050 -0.098 0.000 0.852 226 N CB -0.279 38.168 38.487 -0.066 0.000 1.003 226 N HN 0.297 nan 8.380 nan 0.000 0.424 227 I N 0.823 121.390 120.570 -0.004 0.000 2.127 227 I HA -0.297 3.873 4.170 0.000 0.000 0.241 227 I C 2.232 178.476 176.117 0.211 0.000 1.075 227 I CA 1.188 62.549 61.300 0.101 0.000 1.334 227 I CB -0.201 37.842 38.000 0.071 0.000 1.040 227 I HN 0.101 nan 8.210 nan 0.000 0.405 228 M N -0.872 118.741 119.600 0.022 0.000 2.067 228 M HA -0.243 4.237 4.480 0.000 0.000 0.260 228 M C 2.464 178.901 176.300 0.230 0.000 1.069 228 M CA 1.958 57.243 55.300 -0.025 0.000 1.117 228 M CB -0.568 31.873 32.600 -0.265 0.000 1.334 228 M HN 0.127 nan 8.290 nan 0.000 0.407 229 Y N 0.568 120.870 120.300 0.003 0.000 2.165 229 Y HA -0.282 4.269 4.550 0.001 0.000 0.286 229 Y C 2.259 178.210 175.900 0.085 0.000 1.155 229 Y CA 1.572 59.701 58.100 0.049 0.000 1.164 229 Y CB -1.052 37.480 38.460 0.121 0.000 0.978 229 Y HN 0.310 nan 8.280 nan 0.000 0.513 230 D N -1.367 119.169 120.400 0.227 0.000 2.309 230 D HA -0.151 4.489 4.640 0.000 0.000 0.212 230 D C 1.508 177.796 176.300 -0.020 0.000 0.968 230 D CA 1.253 55.301 54.000 0.079 0.000 0.882 230 D CB -0.117 40.687 40.800 0.007 0.000 0.918 230 D HN 0.459 nan 8.370 nan 0.000 0.503 231 H N -1.560 117.592 119.070 0.138 0.000 2.547 231 H HA 0.311 4.868 4.556 0.000 0.000 0.272 231 H C 0.245 175.602 175.328 0.049 0.000 0.971 231 H CA -0.005 56.115 56.048 0.119 0.000 1.245 231 H CB 0.468 30.371 29.762 0.235 0.000 1.440 231 H HN 0.055 nan 8.280 nan 0.000 0.540 232 L N 2.949 124.237 121.223 0.108 0.000 2.350 232 L HA 0.270 4.610 4.340 0.000 0.000 0.275 232 L C -1.876 175.020 176.870 0.042 0.000 1.099 232 L CA -2.165 52.661 54.840 -0.023 0.000 0.808 232 L CB 0.791 42.666 42.059 -0.308 0.000 1.149 232 L HN 0.074 nan 8.230 nan 0.000 0.442 233 P HA 0.337 nan 4.420 nan 0.000 0.276 233 P C 0.118 177.526 177.300 0.179 0.000 1.244 233 P CA 0.176 63.328 63.100 0.087 0.000 0.801 233 P CB 1.278 33.005 31.700 0.047 0.000 1.006 234 G N 0.868 109.761 108.800 0.154 0.000 2.693 234 G HA2 -0.101 3.859 3.960 0.000 0.000 0.226 234 G HA3 -0.101 3.859 3.960 0.000 0.000 0.226 234 G C -1.505 173.480 174.900 0.142 0.000 1.354 234 G CA -0.211 44.982 45.100 0.155 0.000 0.873 234 G HN 0.691 nan 8.290 nan 0.000 0.562 235 F N 0.487 120.334 119.950 -0.172 0.000 2.574 235 F HA 0.594 5.121 4.527 0.000 0.000 0.313 235 F C 0.746 176.324 175.800 -0.370 0.000 1.130 235 F CA 0.637 58.405 58.000 -0.385 0.000 0.936 235 F CB 1.533 40.419 39.000 -0.191 0.000 1.219 235 F HN 2.384 nan 8.300 nan 0.000 0.445 236 G N 3.398 111.456 108.800 -1.237 0.000 2.249 236 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 236 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 236 G C 0.112 174.787 174.900 -0.375 0.000 1.036 236 G CA 0.501 45.065 45.100 -0.894 0.000 0.824 236 G HN 1.269 nan 8.290 nan 0.000 0.504 237 T N -3.692 110.780 114.554 -0.137 0.000 2.816 237 T HA 0.716 5.066 4.350 0.000 0.000 0.282 237 T C 1.844 176.583 174.700 0.065 0.000 0.993 237 T CA 0.412 62.559 62.100 0.078 0.000 0.994 237 T CB 1.603 70.633 68.868 0.271 0.000 1.025 237 T HN 1.404 nan 8.240 nan 0.000 0.529 238 A N 0.418 123.223 122.820 -0.026 0.000 1.978 238 A HA 0.047 4.367 4.320 0.000 0.000 0.220 238 A C 1.871 179.304 177.584 -0.252 0.000 1.170 238 A CA 1.289 53.219 52.037 -0.178 0.000 0.636 238 A CB -1.201 17.595 19.000 -0.341 0.000 0.810 238 A HN 0.808 nan 8.150 nan 0.000 0.448 239 F N -0.740 119.204 119.950 -0.009 0.000 2.259 239 F HA -0.040 4.487 4.527 0.000 0.000 0.298 239 F C 2.275 178.005 175.800 -0.117 0.000 1.088 239 F CA 1.531 59.488 58.000 -0.072 0.000 1.358 239 F CB -0.666 38.270 39.000 -0.106 0.000 1.040 239 F HN 0.316 nan 8.300 nan 0.000 0.505 240 H N -1.006 118.079 119.070 0.025 0.000 2.353 240 H HA -0.185 4.371 4.556 0.000 0.000 0.300 240 H C 2.142 177.510 175.328 0.068 0.000 1.090 240 H CA 1.742 57.737 56.048 -0.087 0.000 1.327 240 H CB -0.328 29.233 29.762 -0.334 0.000 1.383 240 H HN 0.098 nan 8.280 nan 0.000 0.508 241 Q N 0.363 120.244 119.800 0.136 0.000 2.084 241 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 241 Q C 2.172 178.202 176.000 0.049 0.000 0.978 241 Q CA 1.010 56.870 55.803 0.096 0.000 0.844 241 Q CB -0.373 28.409 28.738 0.074 0.000 0.898 241 Q HN 0.399 nan 8.270 nan 0.000 0.426 242 L N -0.746 120.477 121.223 0.000 0.000 2.046 242 L HA -0.123 4.217 4.340 0.000 0.000 0.208 242 L C 2.047 178.920 176.870 0.005 0.000 1.077 242 L CA 1.492 56.313 54.840 -0.032 0.000 0.747 242 L CB -0.831 41.183 42.059 -0.075 0.000 0.896 242 L HN 0.133 nan 8.230 nan 0.000 0.432 243 V N -0.208 119.745 119.914 0.064 0.000 2.282 243 V HA -0.396 3.724 4.120 0.000 0.000 0.249 243 V C 2.610 178.746 176.094 0.070 0.000 1.057 243 V CA 2.288 64.632 62.300 0.073 0.000 1.032 243 V CB -0.734 31.220 31.823 0.218 0.000 0.645 243 V HN 0.591 nan 8.190 nan 0.000 0.447 244 Q N -0.793 119.079 119.800 0.119 0.000 2.084 244 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 244 Q C 2.308 178.344 176.000 0.059 0.000 0.978 244 Q CA 1.799 57.651 55.803 0.082 0.000 0.844 244 Q CB -0.333 28.471 28.738 0.111 0.000 0.898 244 Q HN 0.565 nan 8.270 nan 0.000 0.426 245 V N 0.965 120.911 119.914 0.054 0.000 2.295 245 V HA -0.261 3.860 4.120 0.000 0.000 0.246 245 V C 2.130 178.313 176.094 0.148 0.000 1.049 245 V CA 1.573 63.915 62.300 0.070 0.000 1.024 245 V CB -0.447 31.399 31.823 0.038 0.000 0.648 245 V HN 0.348 nan 8.190 nan 0.000 0.447 246 I N -0.551 120.077 120.570 0.098 0.000 2.179 246 I HA -0.292 3.878 4.170 0.000 0.000 0.242 246 I C 2.540 178.799 176.117 0.237 0.000 1.088 246 I CA 1.679 63.088 61.300 0.183 0.000 1.357 246 I CB -0.454 37.507 38.000 -0.064 0.000 1.051 246 I HN 0.356 nan 8.210 nan 0.000 0.409 247 C N 0.270 119.626 119.300 0.093 0.000 2.435 247 C HA -0.128 4.332 4.460 0.000 0.000 0.279 247 C C 2.794 177.813 174.990 0.048 0.000 1.321 247 C CA 0.700 59.746 59.018 0.046 0.000 1.752 247 C CB -0.773 26.957 27.740 -0.017 0.000 1.959 247 C HN 0.410 nan 8.230 nan 0.000 0.500 248 K N 1.175 121.610 120.400 0.059 0.000 1.984 248 K HA -0.001 4.320 4.320 0.000 0.000 0.209 248 K C 1.782 178.401 176.600 0.033 0.000 1.046 248 K CA 1.489 57.800 56.287 0.040 0.000 0.934 248 K CB -0.572 31.951 32.500 0.039 0.000 0.717 248 K HN 0.383 nan 8.250 nan 0.000 0.438 249 L N -0.197 121.062 121.223 0.060 0.000 2.191 249 L HA -0.057 4.283 4.340 0.000 0.000 0.212 249 L C 2.335 179.149 176.870 -0.093 0.000 1.103 249 L CA 1.310 56.133 54.840 -0.028 0.000 0.769 249 L CB -0.579 41.446 42.059 -0.056 0.000 0.908 249 L HN 0.471 nan 8.230 nan 0.000 0.438 250 G N -0.377 108.425 108.800 0.003 0.000 2.403 250 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 250 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 250 G C 1.656 176.551 174.900 -0.008 0.000 1.154 250 G CA 0.536 45.637 45.100 0.001 0.000 0.784 250 G HN 0.266 nan 8.290 nan 0.000 0.538 251 K N 0.362 120.762 120.400 -0.000 0.000 2.026 251 K HA -0.108 4.212 4.320 0.000 0.000 0.208 251 K C 1.939 178.528 176.600 -0.018 0.000 1.048 251 K CA 1.551 57.834 56.287 -0.008 0.000 0.929 251 K CB -0.130 32.367 32.500 -0.005 0.000 0.713 251 K HN 0.046 nan 8.250 nan 0.000 0.439 252 D N 0.071 120.456 120.400 -0.025 0.000 2.221 252 D HA -0.107 4.533 4.640 0.000 0.000 0.204 252 D C 1.553 177.827 176.300 -0.044 0.000 0.982 252 D CA 1.522 55.503 54.000 -0.033 0.000 0.857 252 D CB 0.066 40.844 40.800 -0.036 0.000 0.934 252 D HN 0.357 nan 8.370 nan 0.000 0.475 253 S N -0.847 114.816 115.700 -0.061 0.000 2.554 253 S HA 0.055 4.525 4.470 0.000 0.000 0.226 253 S C 0.440 175.012 174.600 -0.048 0.000 0.980 253 S CA -0.448 57.710 58.200 -0.070 0.000 0.939 253 S CB 0.254 63.379 63.200 -0.124 0.000 0.832 253 S HN -0.039 nan 8.310 nan 0.000 0.486 254 N N 1.367 120.048 118.700 -0.031 0.000 2.727 254 N HA -0.127 4.613 4.740 0.000 0.000 0.249 254 N C -0.113 175.393 175.510 -0.007 0.000 1.048 254 N CA 1.013 54.055 53.050 -0.014 0.000 0.714 254 N CB -1.844 36.637 38.487 -0.011 0.000 0.959 254 N HN 0.534 nan 8.380 nan 0.000 0.544 255 S N -0.692 115.002 115.700 -0.009 0.000 2.554 255 S HA 0.273 4.743 4.470 0.000 0.000 0.226 255 S C 1.866 176.496 174.600 0.050 0.000 0.980 255 S CA -0.493 57.713 58.200 0.010 0.000 0.939 255 S CB 0.588 63.776 63.200 -0.020 0.000 0.832 255 S HN 0.312 nan 8.310 nan 0.000 0.486 256 L N 1.351 122.601 121.223 0.044 0.000 2.042 256 L HA -0.169 4.171 4.340 0.000 0.000 0.210 256 L C 1.964 178.894 176.870 0.100 0.000 1.076 256 L CA 1.201 56.076 54.840 0.057 0.000 0.749 256 L CB -0.510 41.563 42.059 0.024 0.000 0.893 256 L HN 0.200 nan 8.230 nan 0.000 0.432 257 D N 0.105 120.563 120.400 0.097 0.000 2.144 257 D HA -0.135 4.505 4.640 0.000 0.000 0.200 257 D C 2.260 178.636 176.300 0.127 0.000 0.978 257 D CA 1.219 55.296 54.000 0.129 0.000 0.833 257 D CB -0.044 40.807 40.800 0.086 0.000 0.961 257 D HN 0.300 nan 8.370 nan 0.000 0.470 258 I N 0.482 121.110 120.570 0.097 0.000 2.252 258 I HA -0.195 3.976 4.170 0.000 0.000 0.245 258 I C 2.290 178.485 176.117 0.131 0.000 1.102 258 I CA 0.575 61.930 61.300 0.092 0.000 1.385 258 I CB 0.023 38.064 38.000 0.069 0.000 1.064 258 I HN -0.054 nan 8.210 nan 0.000 0.414 259 I N -0.227 120.437 120.570 0.157 0.000 2.179 259 I HA -0.383 3.787 4.170 0.000 0.000 0.242 259 I C 2.599 178.856 176.117 0.233 0.000 1.088 259 I CA 1.649 63.064 61.300 0.192 0.000 1.357 259 I CB -0.649 37.465 38.000 0.191 0.000 1.051 259 I HN 0.318 nan 8.210 nan 0.000 0.409 260 H N 0.744 119.874 119.070 0.100 0.000 2.319 260 H HA -0.225 4.331 4.556 0.000 0.000 0.299 260 H C 2.310 177.730 175.328 0.153 0.000 1.092 260 H CA 1.309 57.432 56.048 0.126 0.000 1.302 260 H CB 0.224 30.037 29.762 0.086 0.000 1.373 260 H HN 0.382 nan 8.280 nan 0.000 0.497 261 A N 0.641 123.528 122.820 0.112 0.000 1.902 261 A HA -0.215 4.106 4.320 0.000 0.000 0.217 261 A C 2.236 179.849 177.584 0.047 0.000 1.181 261 A CA 1.854 53.895 52.037 0.008 0.000 0.623 261 A CB -0.460 18.547 19.000 0.011 0.000 0.818 261 A HN 0.526 nan 8.150 nan 0.000 0.443 262 E N -0.735 119.527 120.200 0.104 0.000 2.072 262 E HA -0.161 4.189 4.350 0.000 0.000 0.191 262 E C 1.626 178.297 176.600 0.117 0.000 0.985 262 E CA 1.284 57.743 56.400 0.097 0.000 0.801 262 E CB -0.530 29.239 29.700 0.115 0.000 0.750 262 E HN 0.496 nan 8.360 nan 0.000 0.452 263 F N 1.256 121.218 119.950 0.021 0.000 2.065 263 F HA -0.243 4.285 4.527 0.000 0.000 0.298 263 F C 2.129 177.904 175.800 -0.040 0.000 1.112 263 F CA 1.916 59.915 58.000 -0.002 0.000 1.212 263 F CB -0.387 38.644 39.000 0.052 0.000 0.975 263 F HN 0.077 nan 8.300 nan 0.000 0.476 264 Q N 0.221 119.995 119.800 -0.044 0.000 2.124 264 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 264 Q C 2.501 178.399 176.000 -0.169 0.000 0.977 264 Q CA 1.470 57.168 55.803 -0.175 0.000 0.850 264 Q CB -1.097 27.572 28.738 -0.115 0.000 0.901 264 Q HN 0.541 nan 8.270 nan 0.000 0.429 265 A N 0.413 123.173 122.820 -0.101 0.000 1.930 265 A HA -0.114 4.206 4.320 0.000 0.000 0.217 265 A C 2.462 179.984 177.584 -0.103 0.000 1.175 265 A CA 1.642 53.630 52.037 -0.081 0.000 0.627 265 A CB -0.387 18.588 19.000 -0.041 0.000 0.815 265 A HN 0.294 nan 8.150 nan 0.000 0.443 266 S N -0.095 115.530 115.700 -0.125 0.000 2.355 266 S HA -0.057 4.413 4.470 0.000 0.000 0.222 266 S C 1.835 176.319 174.600 -0.194 0.000 1.031 266 S CA 1.286 59.405 58.200 -0.135 0.000 0.993 266 S CB -0.453 62.677 63.200 -0.116 0.000 0.859 266 S HN 0.511 nan 8.310 nan 0.000 0.453 267 L N 1.218 122.250 121.223 -0.318 0.000 2.042 267 L HA -0.195 4.146 4.340 0.000 0.000 0.210 267 L C 2.759 179.516 176.870 -0.190 0.000 1.076 267 L CA 1.324 55.969 54.840 -0.324 0.000 0.749 267 L CB -0.702 41.061 42.059 -0.494 0.000 0.893 267 L HN 0.335 nan 8.230 nan 0.000 0.432 268 A N 0.503 123.228 122.820 -0.158 0.000 1.972 268 A HA -0.197 4.124 4.320 0.000 0.000 0.219 268 A C 1.982 179.519 177.584 -0.079 0.000 1.169 268 A CA 1.648 53.625 52.037 -0.101 0.000 0.635 268 A CB -0.462 18.488 19.000 -0.084 0.000 0.810 268 A HN 0.664 nan 8.150 nan 0.000 0.446 269 E N -1.556 118.595 120.200 -0.082 0.000 2.437 269 E HA 0.368 4.719 4.350 0.000 0.000 0.189 269 E C 0.871 177.433 176.600 -0.063 0.000 1.054 269 E CA 0.421 56.784 56.400 -0.062 0.000 0.874 269 E CB -0.274 29.395 29.700 -0.051 0.000 1.011 269 E HN 0.738 nan 8.360 nan 0.000 0.474 270 G N 1.322 110.075 108.800 -0.079 0.000 2.163 270 G HA2 -0.189 3.771 3.960 0.000 0.000 0.213 270 G HA3 -0.189 3.771 3.960 0.000 0.000 0.213 270 G C -0.440 174.411 174.900 -0.082 0.000 0.991 270 G CA -0.072 44.985 45.100 -0.072 0.000 0.653 270 G HN 0.305 nan 8.290 nan 0.000 0.518 271 D N 1.561 121.900 120.400 -0.102 0.000 2.414 271 D HA 0.460 5.100 4.640 0.000 0.000 0.242 271 D C 1.348 177.570 176.300 -0.130 0.000 1.129 271 D CA 0.757 54.693 54.000 -0.106 0.000 0.885 271 D CB 1.294 42.029 40.800 -0.108 0.000 1.198 271 D HN 0.596 nan 8.370 nan 0.000 0.437 272 S N 1.888 117.518 115.700 -0.117 0.000 2.576 272 S HA 0.084 4.554 4.470 0.000 0.000 0.272 272 S C -1.773 172.729 174.600 -0.162 0.000 1.352 272 S CA -0.910 57.212 58.200 -0.131 0.000 1.021 272 S CB 0.978 64.097 63.200 -0.136 0.000 0.887 272 S HN 0.167 nan 8.310 nan 0.000 0.542 273 P HA -0.110 nan 4.420 nan 0.000 0.215 273 P C 1.433 178.683 177.300 -0.084 0.000 1.153 273 P CA 1.280 64.327 63.100 -0.088 0.000 0.853 273 P CB -0.030 31.687 31.700 0.028 0.000 0.788 274 Q N -1.196 118.416 119.800 -0.313 0.000 2.030 274 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 274 Q C 2.409 178.265 176.000 -0.240 0.000 0.986 274 Q CA 1.765 57.172 55.803 -0.660 0.000 0.843 274 Q CB -1.629 26.365 28.738 -1.239 0.000 0.904 274 Q HN 0.260 nan 8.270 nan 0.000 0.420 275 C N 0.160 119.363 119.300 -0.162 0.000 2.425 275 C HA -0.038 4.423 4.460 0.000 0.000 0.277 275 C C 2.744 177.725 174.990 -0.016 0.000 1.280 275 C CA 0.859 59.844 59.018 -0.055 0.000 1.744 275 C CB -1.204 26.496 27.740 -0.066 0.000 1.989 275 C HN 0.596 nan 8.230 nan 0.000 0.491 276 A N 0.337 123.137 122.820 -0.033 0.000 1.933 276 A HA -0.065 4.255 4.320 0.000 0.000 0.218 276 A C 2.193 179.877 177.584 0.165 0.000 1.175 276 A CA 1.801 53.845 52.037 0.012 0.000 0.628 276 A CB -0.662 18.232 19.000 -0.176 0.000 0.814 276 A HN 0.682 nan 8.150 nan 0.000 0.444 277 L N -0.716 120.623 121.223 0.194 0.000 2.046 277 L HA -0.170 4.170 4.340 0.000 0.000 0.208 277 L C 2.467 179.365 176.870 0.047 0.000 1.077 277 L CA 1.235 56.154 54.840 0.132 0.000 0.747 277 L CB -0.537 41.614 42.059 0.154 0.000 0.896 277 L HN 0.371 nan 8.230 nan 0.000 0.432 278 I N -0.623 119.997 120.570 0.083 0.000 2.226 278 I HA -0.286 3.885 4.170 0.000 0.000 0.245 278 I C 2.707 178.828 176.117 0.007 0.000 1.100 278 I CA 1.035 62.360 61.300 0.042 0.000 1.374 278 I CB -0.329 37.718 38.000 0.078 0.000 1.057 278 I HN 0.365 nan 8.210 nan 0.000 0.413 279 Q N 0.507 120.321 119.800 0.023 0.000 2.124 279 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 279 Q C 2.348 178.365 176.000 0.029 0.000 0.977 279 Q CA 1.568 57.385 55.803 0.023 0.000 0.850 279 Q CB -0.353 28.397 28.738 0.020 0.000 0.901 279 Q HN 0.582 nan 8.270 nan 0.000 0.429 280 I N 1.166 121.749 120.570 0.022 0.000 2.163 280 I HA -0.300 3.871 4.170 0.000 0.000 0.243 280 I C 2.554 178.643 176.117 -0.046 0.000 1.085 280 I CA 1.859 63.165 61.300 0.010 0.000 1.347 280 I CB -0.635 37.341 38.000 -0.040 0.000 1.044 280 I HN 0.302 nan 8.210 nan 0.000 0.408 281 T N -1.447 112.990 114.554 -0.195 0.000 2.915 281 T HA -0.105 4.245 4.350 0.000 0.000 0.269 281 T C 1.726 176.460 174.700 0.058 0.000 1.071 281 T CA 0.761 62.753 62.100 -0.181 0.000 1.132 281 T CB -0.140 68.602 68.868 -0.210 0.000 0.878 281 T HN 0.239 nan 8.240 nan 0.000 0.479 282 K N 0.741 121.168 120.400 0.044 0.000 2.243 282 K HA 0.198 4.519 4.320 0.000 0.000 0.201 282 K C 2.254 178.904 176.600 0.083 0.000 1.051 282 K CA 0.479 56.804 56.287 0.063 0.000 0.970 282 K CB 0.147 32.670 32.500 0.039 0.000 0.755 282 K HN 0.419 nan 8.250 nan 0.000 0.465 283 R N 0.156 120.715 120.500 0.099 0.000 2.342 283 R HA 0.172 4.512 4.340 0.000 0.000 0.204 283 R C 0.194 176.568 176.300 0.122 0.000 0.882 283 R CA -0.029 56.127 56.100 0.093 0.000 1.041 283 R CB 0.856 31.198 30.300 0.071 0.000 1.188 283 R HN -0.165 nan 8.270 nan 0.000 0.598 284 V N 3.492 123.526 119.914 0.201 0.000 2.406 284 V HA 0.122 4.243 4.120 0.000 0.000 0.272 284 V C -1.628 174.566 176.094 0.167 0.000 1.043 284 V CA -1.390 61.039 62.300 0.216 0.000 0.915 284 V CB 1.586 33.612 31.823 0.339 0.000 0.988 284 V HN -0.003 nan 8.190 nan 0.000 0.466 285 P HA -0.190 nan 4.420 nan 0.000 0.217 285 P C 1.718 178.980 177.300 -0.063 0.000 1.151 285 P CA 1.023 64.129 63.100 0.009 0.000 0.849 285 P CB 0.203 31.898 31.700 -0.007 0.000 0.787 286 I N -1.804 118.645 120.570 -0.202 0.000 2.423 286 I HA -0.200 3.971 4.170 0.000 0.000 0.254 286 I C 1.448 177.317 176.117 -0.414 0.000 1.151 286 I CA 1.497 62.570 61.300 -0.378 0.000 1.421 286 I CB -0.636 37.026 38.000 -0.563 0.000 1.079 286 I HN -0.194 nan 8.210 nan 0.000 0.431 287 F N -0.285 119.675 119.950 0.018 0.000 2.789 287 F HA 0.191 4.718 4.527 0.001 0.000 0.300 287 F C 1.331 177.145 175.800 0.023 0.000 1.132 287 F CA -0.147 57.866 58.000 0.021 0.000 1.404 287 F CB -0.928 38.087 39.000 0.026 0.000 1.114 287 F HN 0.042 nan 8.300 nan 0.000 0.584 288 Q N 1.688 121.565 119.800 0.130 0.000 2.244 288 Q HA -0.017 4.323 4.340 0.000 0.000 0.276 288 Q C 0.264 176.303 176.000 0.065 0.000 1.122 288 Q CA 0.581 56.439 55.803 0.091 0.000 0.920 288 Q CB -0.333 28.439 28.738 0.057 0.000 1.186 288 Q HN 0.284 nan 8.270 nan 0.000 0.393 289 D N 1.298 121.743 120.400 0.074 0.000 3.077 289 D HA -0.254 4.387 4.640 0.000 0.000 0.217 289 D C -0.598 175.733 176.300 0.053 0.000 1.162 289 D CA 1.230 55.264 54.000 0.057 0.000 0.943 289 D CB -1.430 39.391 40.800 0.034 0.000 1.122 289 D HN 0.743 nan 8.370 nan 0.000 0.413 290 A N 0.184 123.049 122.820 0.074 0.000 2.511 290 A HA 0.508 4.828 4.320 0.000 0.000 0.242 290 A C 0.900 178.521 177.584 0.062 0.000 1.069 290 A CA 0.588 52.662 52.037 0.062 0.000 0.763 290 A CB 0.554 19.609 19.000 0.091 0.000 1.001 290 A HN 0.411 nan 8.150 nan 0.000 0.498 291 A N 4.572 127.409 122.820 0.028 0.000 2.388 291 A HA 0.622 4.942 4.320 0.000 0.000 0.257 291 A C -1.997 175.599 177.584 0.020 0.000 1.095 291 A CA -1.373 50.668 52.037 0.008 0.000 0.791 291 A CB -0.256 18.731 19.000 -0.021 0.000 1.029 291 A HN 0.713 nan 8.150 nan 0.000 0.489 292 P HA 0.290 nan 4.420 nan 0.000 0.274 292 P C -2.659 174.624 177.300 -0.030 0.000 1.231 292 P CA -1.178 61.932 63.100 0.018 0.000 0.790 292 P CB -0.092 31.631 31.700 0.039 0.000 0.951 293 P HA 0.101 nan 4.420 nan 0.000 0.274 293 P C -0.608 176.618 177.300 -0.124 0.000 1.231 293 P CA -0.065 62.998 63.100 -0.061 0.000 0.790 293 P CB 0.503 32.176 31.700 -0.046 0.000 0.951 294 V N 3.781 123.622 119.914 -0.121 0.000 2.407 294 V HA 0.294 4.414 4.120 0.000 0.000 0.278 294 V C 0.585 176.545 176.094 -0.225 0.000 1.037 294 V CA -0.419 61.758 62.300 -0.205 0.000 0.900 294 V CB 0.759 32.459 31.823 -0.204 0.000 0.983 294 V HN 0.356 nan 8.190 nan 0.000 0.459 295 I N 4.867 125.267 120.570 -0.283 0.000 2.355 295 I HA 0.373 4.544 4.170 0.000 0.000 0.288 295 I C -0.000 176.056 176.117 -0.101 0.000 0.999 295 I CA -0.548 60.666 61.300 -0.143 0.000 1.163 295 I CB 0.848 38.765 38.000 -0.140 0.000 1.316 295 I HN 0.568 nan 8.210 nan 0.000 0.454 296 H N 7.343 126.453 119.070 0.067 0.000 2.767 296 H HA 0.447 5.003 4.556 0.001 0.000 0.316 296 H C -0.124 175.265 175.328 0.102 0.000 1.059 296 H CA 0.089 56.184 56.048 0.078 0.000 1.461 296 H CB 1.333 31.122 29.762 0.045 0.000 1.475 296 H HN 0.559 nan 8.280 nan 0.000 0.531 297 I N -0.632 120.052 120.570 0.189 0.000 3.108 297 I HA 0.442 4.612 4.170 0.000 0.000 0.312 297 I C 0.649 176.822 176.117 0.092 0.000 1.095 297 I CA -1.225 60.154 61.300 0.131 0.000 1.000 297 I CB 2.342 40.404 38.000 0.105 0.000 1.229 297 I HN 0.194 nan 8.210 nan 0.000 0.454 298 R N 0.965 121.498 120.500 0.055 0.000 2.146 298 R HA 0.275 4.615 4.340 0.000 0.000 0.206 298 R C 0.265 176.578 176.300 0.021 0.000 1.049 298 R CA 0.911 57.034 56.100 0.038 0.000 1.029 298 R CB 0.183 30.500 30.300 0.029 0.000 0.949 298 R HN 0.905 nan 8.270 nan 0.000 0.471 299 S N -1.383 114.318 115.700 0.002 0.000 2.607 299 S HA 0.384 4.854 4.470 0.000 0.000 0.273 299 S C 0.360 174.931 174.600 -0.048 0.000 1.148 299 S CA -0.891 57.300 58.200 -0.015 0.000 0.833 299 S CB 2.714 65.905 63.200 -0.014 0.000 1.130 299 S HN 0.045 nan 8.310 nan 0.000 0.470 300 R N 0.315 120.781 120.500 -0.055 0.000 2.193 300 R HA -0.016 4.325 4.340 0.000 0.000 0.229 300 R C 1.947 178.177 176.300 -0.117 0.000 1.110 300 R CA 1.572 57.614 56.100 -0.097 0.000 0.988 300 R CB -1.046 29.212 30.300 -0.069 0.000 0.871 300 R HN 0.888 nan 8.270 nan 0.000 0.458 301 G N 0.075 108.828 108.800 -0.077 0.000 2.509 301 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 301 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 301 G C 0.735 175.587 174.900 -0.081 0.000 1.124 301 G CA 0.572 45.631 45.100 -0.069 0.000 0.776 301 G HN 0.323 nan 8.290 nan 0.000 0.547 302 D N 0.491 120.837 120.400 -0.091 0.000 2.264 302 D HA -0.013 4.628 4.640 0.000 0.000 0.208 302 D C 1.205 177.405 176.300 -0.167 0.000 0.966 302 D CA 0.250 54.196 54.000 -0.089 0.000 0.864 302 D CB 0.137 40.906 40.800 -0.052 0.000 0.933 302 D HN 0.303 nan 8.370 nan 0.000 0.499 303 I N 2.352 122.747 120.570 -0.291 0.000 2.533 303 I HA 0.072 4.243 4.170 0.000 0.000 0.284 303 I C -2.050 173.906 176.117 -0.268 0.000 1.109 303 I CA -1.766 59.263 61.300 -0.451 0.000 1.412 303 I CB 0.585 38.175 38.000 -0.683 0.000 1.396 303 I HN -0.300 nan 8.210 nan 0.000 0.543 304 P HA 0.045 nan 4.420 nan 0.000 0.266 304 P C 0.470 177.662 177.300 -0.181 0.000 1.195 304 P CA -0.289 62.680 63.100 -0.219 0.000 0.768 304 P CB 0.499 32.021 31.700 -0.296 0.000 0.838 305 R N 2.916 123.335 120.500 -0.135 0.000 2.103 305 R HA -0.169 4.171 4.340 0.000 0.000 0.242 305 R C 1.848 178.101 176.300 -0.079 0.000 1.142 305 R CA 2.094 58.144 56.100 -0.083 0.000 0.960 305 R CB -1.443 28.839 30.300 -0.031 0.000 0.858 305 R HN 0.553 nan 8.270 nan 0.000 0.439 306 A N -0.310 122.452 122.820 -0.097 0.000 2.119 306 A HA -0.098 4.222 4.320 0.000 0.000 0.217 306 A C 2.348 179.897 177.584 -0.059 0.000 1.153 306 A CA 0.921 52.921 52.037 -0.062 0.000 0.692 306 A CB -0.452 18.514 19.000 -0.057 0.000 0.799 306 A HN 0.376 nan 8.150 nan 0.000 0.458 307 C N -0.628 118.620 119.300 -0.087 0.000 2.495 307 C HA -0.017 4.444 4.460 0.000 0.000 0.275 307 C C 2.670 177.623 174.990 -0.063 0.000 1.392 307 C CA 0.499 59.476 59.018 -0.068 0.000 1.766 307 C CB -0.805 26.893 27.740 -0.069 0.000 1.933 307 C HN 0.603 nan 8.230 nan 0.000 0.519 308 Q N 1.865 121.620 119.800 -0.075 0.000 2.112 308 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 308 Q C 2.209 178.185 176.000 -0.039 0.000 0.987 308 Q CA 1.646 57.410 55.803 -0.065 0.000 0.858 308 Q CB -0.527 28.173 28.738 -0.062 0.000 0.905 308 Q HN 0.809 nan 8.270 nan 0.000 0.420 309 K N -0.199 120.182 120.400 -0.033 0.000 2.280 309 K HA 0.001 4.322 4.320 0.000 0.000 0.202 309 K C 1.461 178.042 176.600 -0.031 0.000 1.047 309 K CA 1.387 57.659 56.287 -0.025 0.000 0.942 309 K CB -0.000 32.490 32.500 -0.017 0.000 0.739 309 K HN -0.114 nan 8.250 nan 0.000 0.457 310 S N 0.773 116.448 115.700 -0.040 0.000 2.577 310 S HA 0.243 4.714 4.470 0.000 0.000 0.219 310 S C 0.273 174.852 174.600 -0.036 0.000 0.962 310 S CA -0.492 57.670 58.200 -0.063 0.000 0.921 310 S CB -0.026 63.114 63.200 -0.100 0.000 0.789 310 S HN 0.153 nan 8.310 nan 0.000 0.497 311 L N 3.167 124.391 121.223 0.002 0.000 2.371 311 L HA 0.534 4.874 4.340 0.000 0.000 0.272 311 L C 0.465 177.371 176.870 0.061 0.000 1.124 311 L CA -0.233 54.640 54.840 0.055 0.000 0.816 311 L CB 0.555 42.641 42.059 0.045 0.000 1.129 311 L HN 0.275 nan 8.230 nan 0.000 0.448 312 R N 1.637 122.213 120.500 0.126 0.000 2.712 312 R HA 0.559 4.899 4.340 0.000 0.000 0.272 312 R C -3.101 173.321 176.300 0.203 0.000 1.032 312 R CA -1.903 54.284 56.100 0.145 0.000 0.874 312 R CB 0.616 31.000 30.300 0.139 0.000 1.256 312 R HN 0.155 nan 8.270 nan 0.000 0.468 313 P HA 0.005 nan 4.420 nan 0.000 0.269 313 P C -0.041 177.308 177.300 0.082 0.000 1.209 313 P CA -0.586 62.574 63.100 0.100 0.000 0.776 313 P CB 0.536 32.270 31.700 0.057 0.000 0.876 314 V N 0.795 120.680 119.914 -0.050 0.000 2.811 314 V HA 0.398 4.518 4.120 0.000 0.000 0.302 314 V C -1.802 174.091 176.094 -0.335 0.000 1.063 314 V CA -1.268 60.849 62.300 -0.304 0.000 1.088 314 V CB -0.371 31.291 31.823 -0.270 0.000 0.982 314 V HN 0.499 nan 8.190 nan 0.000 0.485 315 P HA 0.473 nan 4.420 nan 0.000 0.282 315 P C -2.252 174.874 177.300 -0.289 0.000 1.287 315 P CA -1.689 61.202 63.100 -0.347 0.000 0.792 315 P CB 0.296 31.764 31.700 -0.387 0.000 1.163 316 P HA -0.093 nan 4.420 nan 0.000 0.214 316 P C 0.646 177.850 177.300 -0.159 0.000 1.163 316 P CA 1.571 64.589 63.100 -0.137 0.000 0.889 316 P CB 0.020 31.668 31.700 -0.086 0.000 0.790 317 S N -0.796 114.801 115.700 -0.171 0.000 2.259 317 S HA 0.324 4.794 4.470 0.000 0.000 0.181 317 S C -2.705 171.772 174.600 -0.206 0.000 1.589 317 S CA -1.537 56.571 58.200 -0.154 0.000 1.234 317 S CB -0.165 62.983 63.200 -0.086 0.000 1.119 317 S HN -0.126 nan 8.310 nan 0.000 0.458 318 P HA 0.325 nan 4.420 nan 0.000 0.272 318 P C -1.023 176.202 177.300 -0.125 0.000 1.223 318 P CA -0.299 62.516 63.100 -0.475 0.000 0.784 318 P CB 0.617 31.864 31.700 -0.755 0.000 0.923 319 K N 1.626 122.071 120.400 0.074 0.000 2.468 319 K HA 0.359 4.679 4.320 0.000 0.000 0.252 319 K C 1.270 178.009 176.600 0.232 0.000 0.932 319 K CA -0.733 55.639 56.287 0.140 0.000 0.794 319 K CB 2.038 34.607 32.500 0.115 0.000 1.241 319 K HN 0.221 nan 8.250 nan 0.000 0.428 320 I N 1.423 122.096 120.570 0.171 0.000 2.208 320 I HA -0.324 3.846 4.170 0.000 0.000 0.245 320 I C 1.618 177.796 176.117 0.101 0.000 1.097 320 I CA 1.660 63.047 61.300 0.145 0.000 1.363 320 I CB -0.163 37.934 38.000 0.160 0.000 1.051 320 I HN 0.745 nan 8.210 nan 0.000 0.413 321 D N 0.566 121.036 120.400 0.115 0.000 2.378 321 D HA -0.142 4.499 4.640 0.000 0.000 0.227 321 D C 1.716 178.057 176.300 0.069 0.000 1.012 321 D CA 0.686 54.735 54.000 0.081 0.000 0.905 321 D CB -0.320 40.540 40.800 0.100 0.000 0.895 321 D HN 0.319 nan 8.370 nan 0.000 0.532 322 R N -0.829 119.734 120.500 0.104 0.000 2.397 322 R HA 0.366 4.706 4.340 0.000 0.000 0.241 322 R C 0.903 177.189 176.300 -0.024 0.000 0.914 322 R CA 0.408 56.561 56.100 0.089 0.000 1.071 322 R CB 0.880 31.290 30.300 0.183 0.000 1.116 322 R HN 0.297 nan 8.270 nan 0.000 0.524 323 G N 0.242 109.007 108.800 -0.058 0.000 2.192 323 G HA2 -0.193 3.767 3.960 0.000 0.000 0.193 323 G HA3 -0.193 3.767 3.960 0.000 0.000 0.193 323 G C -0.566 174.140 174.900 -0.324 0.000 0.999 323 G CA -0.731 44.233 45.100 -0.228 0.000 0.659 323 G HN 0.236 nan 8.290 nan 0.000 0.503 324 W N 1.380 122.650 121.300 -0.051 0.000 2.507 324 W HA 0.543 5.203 4.660 0.000 0.000 0.334 324 W C 1.344 177.817 176.519 -0.077 0.000 1.165 324 W CA -0.463 56.845 57.345 -0.060 0.000 1.460 324 W CB 0.974 30.407 29.460 -0.045 0.000 1.404 324 W HN -0.023 nan 8.180 nan 0.000 0.435 325 V N 2.928 122.865 119.914 0.038 0.000 2.323 325 V HA -0.173 3.947 4.120 0.000 0.000 0.244 325 V C 1.070 177.142 176.094 -0.036 0.000 1.041 325 V CA 1.435 63.716 62.300 -0.032 0.000 1.025 325 V CB -0.859 30.901 31.823 -0.104 0.000 0.656 325 V HN 0.745 nan 8.190 nan 0.000 0.451 326 C N -3.110 116.149 119.300 -0.068 0.000 3.259 326 C HA 0.728 5.188 4.460 0.000 0.000 0.344 326 C C -1.019 173.832 174.990 -0.232 0.000 1.401 326 C CA -1.036 57.860 59.018 -0.204 0.000 1.219 326 C CB 1.193 28.690 27.740 -0.404 0.000 1.521 326 C HN -0.057 nan 8.230 nan 0.000 0.455 327 V N 1.522 121.250 119.914 -0.310 0.000 2.407 327 V HA 0.502 4.622 4.120 0.000 0.000 0.291 327 V C -0.676 175.212 176.094 -0.344 0.000 1.018 327 V CA 0.002 62.167 62.300 -0.224 0.000 0.842 327 V CB 1.093 32.832 31.823 -0.140 0.000 0.996 327 V HN 0.729 nan 8.190 nan 0.000 0.426 328 F N 3.162 123.088 119.950 -0.040 0.000 2.410 328 F HA 0.538 5.065 4.527 0.000 0.000 0.348 328 F C 0.480 176.229 175.800 -0.085 0.000 1.106 328 F CA 0.018 57.980 58.000 -0.063 0.000 1.163 328 F CB 1.103 40.085 39.000 -0.030 0.000 1.129 328 F HN 0.442 nan 8.300 nan 0.000 0.516 329 Q N 3.820 123.639 119.800 0.032 0.000 2.330 329 Q HA 0.544 4.884 4.340 0.000 0.000 0.269 329 Q C -1.241 174.797 176.000 0.063 0.000 1.022 329 Q CA -0.669 55.123 55.803 -0.017 0.000 0.796 329 Q CB 1.509 30.134 28.738 -0.188 0.000 1.271 329 Q HN 0.684 nan 8.270 nan 0.000 0.450 330 L N 2.644 123.911 121.223 0.074 0.000 2.468 330 L HA 0.181 4.522 4.340 0.000 0.000 0.254 330 L C 1.418 178.346 176.870 0.096 0.000 1.171 330 L CA -0.111 54.776 54.840 0.079 0.000 0.809 330 L CB 0.543 42.632 42.059 0.050 0.000 1.155 330 L HN 0.810 nan 8.230 nan 0.000 0.473 331 Q N 0.338 120.186 119.800 0.079 0.000 2.181 331 Q HA -0.206 4.134 4.340 0.000 0.000 0.205 331 Q C 0.949 176.982 176.000 0.056 0.000 0.980 331 Q CA 1.660 57.505 55.803 0.070 0.000 0.862 331 Q CB -0.067 28.698 28.738 0.046 0.000 0.905 331 Q HN 0.713 nan 8.270 nan 0.000 0.429 332 D N -1.597 118.830 120.400 0.045 0.000 2.336 332 D HA 0.028 4.668 4.640 0.000 0.000 0.229 332 D C 1.084 177.406 176.300 0.036 0.000 1.061 332 D CA 0.839 54.859 54.000 0.034 0.000 0.875 332 D CB 0.129 40.944 40.800 0.024 0.000 0.904 332 D HN 0.298 nan 8.370 nan 0.000 0.525 333 G N 0.170 109.000 108.800 0.051 0.000 2.217 333 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 333 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 333 G C 0.267 175.186 174.900 0.031 0.000 0.990 333 G CA 0.105 45.233 45.100 0.046 0.000 0.627 333 G HN 0.468 nan 8.290 nan 0.000 0.522 334 K N 1.690 122.107 120.400 0.030 0.000 2.436 334 K HA 0.443 4.763 4.320 0.000 0.000 0.275 334 K C 0.708 177.326 176.600 0.030 0.000 0.999 334 K CA 1.064 57.366 56.287 0.024 0.000 0.980 334 K CB 0.467 32.981 32.500 0.024 0.000 0.919 334 K HN 0.465 nan 8.250 nan 0.000 0.484 335 T N -0.497 114.072 114.554 0.026 0.000 2.916 335 T HA 0.660 5.011 4.350 0.000 0.000 0.292 335 T C -0.535 174.204 174.700 0.064 0.000 1.055 335 T CA -1.072 61.050 62.100 0.036 0.000 1.009 335 T CB 0.976 69.844 68.868 0.000 0.000 1.118 335 T HN 0.343 nan 8.240 nan 0.000 0.497 336 L N 1.343 122.637 121.223 0.118 0.000 2.441 336 L HA 0.642 4.983 4.340 0.000 0.000 0.270 336 L C 0.580 177.589 176.870 0.230 0.000 0.973 336 L CA -0.981 53.957 54.840 0.163 0.000 0.842 336 L CB 2.035 44.192 42.059 0.164 0.000 1.239 336 L HN 1.052 nan 8.230 nan 0.000 0.406 337 G N 2.369 111.312 108.800 0.238 0.000 2.444 337 G HA2 0.497 4.457 3.960 0.000 0.000 0.268 337 G HA3 0.497 4.457 3.960 0.000 0.000 0.268 337 G C -1.116 173.988 174.900 0.340 0.000 1.203 337 G CA -0.385 44.918 45.100 0.340 0.000 0.835 337 G HN 0.387 nan 8.290 nan 0.000 0.543 338 L N 1.353 122.730 121.223 0.257 0.000 2.265 338 L HA 0.665 5.006 4.340 0.000 0.000 0.289 338 L C -0.190 176.651 176.870 -0.049 0.000 1.033 338 L CA -0.910 54.005 54.840 0.125 0.000 0.814 338 L CB 1.333 43.478 42.059 0.143 0.000 1.203 338 L HN 0.385 nan 8.230 nan 0.000 0.423 339 K N 5.323 125.575 120.400 -0.247 0.000 2.413 339 K HA 0.592 4.913 4.320 0.000 0.000 0.257 339 K C -0.933 175.413 176.600 -0.423 0.000 0.946 339 K CA -0.329 55.605 56.287 -0.589 0.000 0.823 339 K CB 0.883 32.761 32.500 -1.037 0.000 1.109 339 K HN 0.637 nan 8.250 nan 0.000 0.427 340 I N 0.000 120.318 120.570 -0.420 0.000 2.984 340 I HA 0.000 4.170 4.170 0.000 0.000 0.288 340 I CA 0.000 61.088 61.300 -0.353 0.000 1.566 340 I CB 0.000 37.737 38.000 -0.438 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494