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_D 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 0.000 176.302 176.300 0.004 0.000 2.045 218 D CA 0.000 54.017 54.000 0.029 0.000 0.868 218 D CB 0.000 40.810 40.800 0.016 0.000 0.688 219 I N 1.433 121.991 120.570 -0.021 0.000 2.827 219 I HA 0.347 4.515 4.170 -0.002 0.000 0.298 219 I C -0.322 175.760 176.117 -0.059 0.000 1.235 219 I CA -0.306 60.948 61.300 -0.077 0.000 1.021 219 I CB 1.988 39.866 38.000 -0.203 0.000 1.259 219 I HN 0.469 nan 8.210 nan 0.000 0.427 220 S N 4.768 120.432 115.700 -0.061 0.000 2.672 220 S HA 0.584 5.053 4.470 -0.002 0.000 0.276 220 S C 0.974 175.541 174.600 -0.056 0.000 1.207 220 S CA 0.048 58.222 58.200 -0.043 0.000 1.002 220 S CB 1.764 64.947 63.200 -0.029 0.000 0.998 220 S HN 0.813 nan 8.310 nan 0.000 0.542 221 A N 1.473 124.270 122.820 -0.038 0.000 1.902 221 A HA -0.070 4.248 4.320 -0.002 0.000 0.217 221 A C 2.150 179.702 177.584 -0.054 0.000 1.181 221 A CA 1.756 53.767 52.037 -0.042 0.000 0.623 221 A CB -0.938 18.051 19.000 -0.019 0.000 0.818 221 A HN 0.956 nan 8.150 nan 0.000 0.443 222 K N -0.495 119.886 120.400 -0.031 0.000 2.026 222 K HA -0.207 4.111 4.320 -0.002 0.000 0.208 222 K C 1.386 177.963 176.600 -0.039 0.000 1.048 222 K CA 1.792 58.068 56.287 -0.018 0.000 0.929 222 K CB -0.211 32.293 32.500 0.006 0.000 0.713 222 K HN 0.358 nan 8.250 nan 0.000 0.439 223 D N 0.695 121.065 120.400 -0.051 0.000 2.144 223 D HA -0.156 4.483 4.640 -0.002 0.000 0.199 223 D C 1.844 178.076 176.300 -0.113 0.000 0.984 223 D CA 0.719 54.680 54.000 -0.065 0.000 0.834 223 D CB -0.139 40.619 40.800 -0.070 0.000 0.955 223 D HN 0.137 nan 8.370 nan 0.000 0.465 224 L N 1.049 122.180 121.223 -0.153 0.000 2.056 224 L HA -0.074 4.264 4.340 -0.002 0.000 0.207 224 L C 2.211 178.930 176.870 -0.252 0.000 1.078 224 L CA 1.523 56.240 54.840 -0.205 0.000 0.749 224 L CB -0.260 41.686 42.059 -0.188 0.000 0.901 224 L HN -0.140 nan 8.230 nan 0.000 0.433 225 R N -0.563 119.778 120.500 -0.264 0.000 2.083 225 R HA -0.168 4.170 4.340 -0.002 0.000 0.237 225 R C 2.025 178.015 176.300 -0.516 0.000 1.137 225 R CA 1.620 57.427 56.100 -0.488 0.000 0.951 225 R CB -0.489 29.569 30.300 -0.404 0.000 0.851 225 R HN 0.470 nan 8.270 nan 0.000 0.434 226 N N 0.719 119.320 118.700 -0.166 0.000 2.166 226 N HA -0.119 4.619 4.740 -0.002 0.000 0.186 226 N C 1.859 177.389 175.510 0.034 0.000 1.019 226 N CA 1.089 54.164 53.050 0.042 0.000 0.856 226 N CB -0.194 38.341 38.487 0.081 0.000 0.993 226 N HN 0.224 nan 8.380 nan 0.000 0.426 227 I N 0.789 121.346 120.570 -0.021 0.000 2.179 227 I HA -0.259 3.909 4.170 -0.002 0.000 0.242 227 I C 2.213 178.408 176.117 0.129 0.000 1.088 227 I CA 1.096 62.438 61.300 0.070 0.000 1.357 227 I CB -0.120 37.923 38.000 0.072 0.000 1.051 227 I HN 0.103 nan 8.210 nan 0.000 0.409 228 M N -1.043 118.473 119.600 -0.140 0.000 2.132 228 M HA -0.204 4.275 4.480 -0.002 0.000 0.263 228 M C 2.399 178.702 176.300 0.004 0.000 1.065 228 M CA 1.760 56.904 55.300 -0.261 0.000 1.122 228 M CB -0.457 31.786 32.600 -0.595 0.000 1.365 228 M HN 0.128 nan 8.290 nan 0.000 0.411 229 Y N 0.947 121.244 120.300 -0.006 0.000 2.165 229 Y HA -0.259 4.290 4.550 -0.002 0.000 0.286 229 Y C 2.217 178.141 175.900 0.040 0.000 1.155 229 Y CA 1.141 59.259 58.100 0.029 0.000 1.164 229 Y CB -1.108 37.428 38.460 0.126 0.000 0.978 229 Y HN 0.260 nan 8.280 nan 0.000 0.513 230 D N -1.400 119.117 120.400 0.195 0.000 2.263 230 D HA -0.143 4.495 4.640 -0.002 0.000 0.208 230 D C 1.639 177.894 176.300 -0.075 0.000 0.971 230 D CA 1.361 55.386 54.000 0.042 0.000 0.867 230 D CB -0.265 40.514 40.800 -0.034 0.000 0.929 230 D HN 0.496 nan 8.370 nan 0.000 0.492 231 H N -1.159 117.973 119.070 0.103 0.000 2.551 231 H HA 0.248 4.803 4.556 -0.002 0.000 0.266 231 H C 0.363 175.696 175.328 0.009 0.000 0.964 231 H CA -0.056 56.042 56.048 0.083 0.000 1.180 231 H CB 0.440 30.323 29.762 0.201 0.000 1.408 231 H HN 0.010 nan 8.280 nan 0.000 0.563 232 L N 3.220 124.482 121.223 0.065 0.000 2.305 232 L HA 0.256 4.595 4.340 -0.002 0.000 0.281 232 L C -1.954 174.879 176.870 -0.062 0.000 1.085 232 L CA -2.221 52.582 54.840 -0.063 0.000 0.813 232 L CB 0.901 42.778 42.059 -0.305 0.000 1.157 232 L HN 0.030 nan 8.230 nan 0.000 0.436 233 P HA 0.229 nan 4.420 nan 0.000 0.275 233 P C 0.283 177.537 177.300 -0.078 0.000 1.228 233 P CA 0.276 63.329 63.100 -0.078 0.000 0.786 233 P CB 1.129 32.801 31.700 -0.046 0.000 0.927 234 G N 1.439 110.082 108.800 -0.262 0.000 2.645 234 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.246 234 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.246 234 G C -1.184 173.251 174.900 -0.774 0.000 1.322 234 G CA -0.468 44.436 45.100 -0.327 0.000 0.898 234 G HN 0.456 nan 8.290 nan 0.000 0.573 235 F N -0.682 119.138 119.950 -0.217 0.000 2.619 235 F HA 0.576 5.102 4.527 -0.001 0.000 0.308 235 F C 0.960 176.434 175.800 -0.542 0.000 1.097 235 F CA 0.554 58.182 58.000 -0.621 0.000 0.953 235 F CB 1.949 40.751 39.000 -0.330 0.000 1.287 235 F HN 1.950 nan 8.300 nan 0.000 0.446 236 G N 1.172 109.661 108.800 -0.517 0.000 2.198 236 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 236 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 236 G C 0.095 174.999 174.900 0.007 0.000 1.025 236 G CA 0.386 45.400 45.100 -0.144 0.000 0.769 236 G HN 1.027 nan 8.290 nan 0.000 0.507 237 T N -3.552 111.080 114.554 0.130 0.000 2.816 237 T HA 0.714 5.063 4.350 -0.002 0.000 0.282 237 T C 1.847 176.690 174.700 0.238 0.000 0.993 237 T CA 0.423 62.671 62.100 0.247 0.000 0.994 237 T CB 1.571 70.661 68.868 0.369 0.000 1.025 237 T HN 1.398 nan 8.240 nan 0.000 0.529 238 A N 0.301 123.189 122.820 0.114 0.000 1.986 238 A HA 0.027 4.346 4.320 -0.002 0.000 0.220 238 A C 1.872 179.396 177.584 -0.100 0.000 1.171 238 A CA 1.316 53.335 52.037 -0.030 0.000 0.640 238 A CB -1.215 17.673 19.000 -0.187 0.000 0.811 238 A HN 0.799 nan 8.150 nan 0.000 0.451 239 F N -0.820 119.186 119.950 0.093 0.000 2.259 239 F HA -0.024 4.501 4.527 -0.003 0.000 0.298 239 F C 2.290 178.107 175.800 0.029 0.000 1.088 239 F CA 1.562 59.577 58.000 0.025 0.000 1.358 239 F CB -0.593 38.389 39.000 -0.030 0.000 1.040 239 F HN 0.322 nan 8.300 nan 0.000 0.505 240 H N -1.097 118.146 119.070 0.288 0.000 2.353 240 H HA -0.193 4.362 4.556 -0.002 0.000 0.300 240 H C 2.128 177.637 175.328 0.302 0.000 1.090 240 H CA 1.820 58.064 56.048 0.326 0.000 1.327 240 H CB -0.331 29.540 29.762 0.182 0.000 1.383 240 H HN 0.119 nan 8.280 nan 0.000 0.508 241 Q N 0.454 120.439 119.800 0.308 0.000 2.124 241 Q HA -0.105 4.233 4.340 -0.002 0.000 0.202 241 Q C 2.128 178.202 176.000 0.123 0.000 0.977 241 Q CA 0.962 56.893 55.803 0.215 0.000 0.850 241 Q CB -0.352 28.504 28.738 0.196 0.000 0.901 241 Q HN 0.420 nan 8.270 nan 0.000 0.429 242 L N -0.683 120.579 121.223 0.064 0.000 2.083 242 L HA -0.087 4.252 4.340 -0.002 0.000 0.209 242 L C 1.977 178.845 176.870 -0.003 0.000 1.083 242 L CA 1.337 56.171 54.840 -0.009 0.000 0.752 242 L CB -0.632 41.382 42.059 -0.074 0.000 0.899 242 L HN 0.147 nan 8.230 nan 0.000 0.433 243 V N -0.272 119.663 119.914 0.035 0.000 2.255 243 V HA -0.331 3.787 4.120 -0.002 0.000 0.247 243 V C 2.653 178.710 176.094 -0.061 0.000 1.051 243 V CA 2.083 64.338 62.300 -0.076 0.000 1.018 243 V CB -0.815 30.894 31.823 -0.190 0.000 0.641 243 V HN 0.608 nan 8.190 nan 0.000 0.445 244 Q N -0.074 119.762 119.800 0.060 0.000 2.096 244 Q HA -0.195 4.144 4.340 -0.002 0.000 0.204 244 Q C 2.245 178.282 176.000 0.061 0.000 0.982 244 Q CA 2.231 58.085 55.803 0.084 0.000 0.850 244 Q CB -0.354 28.491 28.738 0.180 0.000 0.901 244 Q HN 0.530 nan 8.270 nan 0.000 0.422 245 V N 0.886 120.835 119.914 0.057 0.000 2.358 245 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 245 V C 2.491 178.663 176.094 0.130 0.000 1.047 245 V CA 1.505 63.848 62.300 0.072 0.000 1.035 245 V CB -0.465 31.385 31.823 0.044 0.000 0.658 245 V HN 0.297 nan 8.190 nan 0.000 0.452 246 I N -0.634 119.977 120.570 0.068 0.000 2.202 246 I HA -0.256 3.912 4.170 -0.002 0.000 0.242 246 I C 2.440 178.682 176.117 0.208 0.000 1.091 246 I CA 1.521 62.908 61.300 0.145 0.000 1.368 246 I CB -0.329 37.608 38.000 -0.104 0.000 1.058 246 I HN 0.355 nan 8.210 nan 0.000 0.410 247 C N 0.245 119.580 119.300 0.059 0.000 2.446 247 C HA -0.093 4.365 4.460 -0.002 0.000 0.279 247 C C 2.732 177.747 174.990 0.042 0.000 1.366 247 C CA 0.531 59.564 59.018 0.024 0.000 1.763 247 C CB -0.751 26.956 27.740 -0.055 0.000 1.929 247 C HN 0.420 nan 8.230 nan 0.000 0.509 248 K N 1.547 121.982 120.400 0.059 0.000 2.001 248 K HA -0.002 4.316 4.320 -0.002 0.000 0.208 248 K C 1.816 178.443 176.600 0.045 0.000 1.048 248 K CA 1.630 57.947 56.287 0.050 0.000 0.932 248 K CB -0.650 31.884 32.500 0.056 0.000 0.715 248 K HN 0.404 nan 8.250 nan 0.000 0.437 249 L N -0.014 121.255 121.223 0.077 0.000 2.093 249 L HA -0.032 4.306 4.340 -0.002 0.000 0.208 249 L C 2.474 179.308 176.870 -0.061 0.000 1.085 249 L CA 1.359 56.201 54.840 0.004 0.000 0.755 249 L CB -1.098 40.966 42.059 0.008 0.000 0.904 249 L HN 0.496 nan 8.230 nan 0.000 0.435 250 G N 0.501 109.313 108.800 0.020 0.000 2.491 250 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.218 250 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.218 250 G C 1.688 176.582 174.900 -0.011 0.000 1.180 250 G CA 1.091 46.196 45.100 0.009 0.000 0.774 250 G HN 0.304 nan 8.290 nan 0.000 0.562 251 K N 0.145 120.546 120.400 0.002 0.000 2.032 251 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 251 K C 2.068 178.660 176.600 -0.015 0.000 1.048 251 K CA 1.695 57.979 56.287 -0.005 0.000 0.927 251 K CB -0.189 32.312 32.500 0.001 0.000 0.712 251 K HN 0.120 nan 8.250 nan 0.000 0.441 252 D N 0.077 120.465 120.400 -0.019 0.000 2.178 252 D HA -0.108 4.530 4.640 -0.002 0.000 0.201 252 D C 1.659 177.935 176.300 -0.040 0.000 0.980 252 D CA 1.542 55.527 54.000 -0.025 0.000 0.842 252 D CB 0.008 40.794 40.800 -0.024 0.000 0.948 252 D HN 0.357 nan 8.370 nan 0.000 0.472 253 S N -0.786 114.878 115.700 -0.060 0.000 2.557 253 S HA 0.061 4.529 4.470 -0.002 0.000 0.223 253 S C 0.327 174.896 174.600 -0.052 0.000 0.969 253 S CA -0.375 57.782 58.200 -0.072 0.000 0.927 253 S CB -0.108 63.017 63.200 -0.124 0.000 0.806 253 S HN 0.038 nan 8.310 nan 0.000 0.489 254 N N 0.932 119.612 118.700 -0.035 0.000 2.740 254 N HA -0.136 4.602 4.740 -0.002 0.000 0.248 254 N C 0.060 175.560 175.510 -0.016 0.000 1.062 254 N CA 0.936 53.974 53.050 -0.020 0.000 0.704 254 N CB -1.689 36.788 38.487 -0.015 0.000 0.968 254 N HN 0.421 nan 8.380 nan 0.000 0.547 255 S N -0.861 114.827 115.700 -0.019 0.000 2.554 255 S HA 0.274 4.742 4.470 -0.002 0.000 0.226 255 S C 1.627 176.250 174.600 0.037 0.000 0.980 255 S CA -0.469 57.730 58.200 -0.002 0.000 0.939 255 S CB 0.445 63.621 63.200 -0.040 0.000 0.832 255 S HN 0.318 nan 8.310 nan 0.000 0.486 256 L N 1.367 122.609 121.223 0.032 0.000 2.042 256 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 256 L C 1.971 178.889 176.870 0.080 0.000 1.076 256 L CA 1.223 56.090 54.840 0.044 0.000 0.749 256 L CB -0.526 41.541 42.059 0.012 0.000 0.893 256 L HN 0.199 nan 8.230 nan 0.000 0.432 257 D N -0.101 120.343 120.400 0.075 0.000 2.144 257 D HA -0.174 4.464 4.640 -0.002 0.000 0.199 257 D C 1.996 178.364 176.300 0.113 0.000 0.984 257 D CA 1.097 55.163 54.000 0.110 0.000 0.834 257 D CB -0.062 40.785 40.800 0.078 0.000 0.955 257 D HN 0.231 nan 8.370 nan 0.000 0.465 258 I N 0.701 121.320 120.570 0.082 0.000 2.252 258 I HA -0.146 4.022 4.170 -0.002 0.000 0.245 258 I C 2.042 178.220 176.117 0.101 0.000 1.102 258 I CA 0.882 62.226 61.300 0.074 0.000 1.385 258 I CB -0.181 37.852 38.000 0.056 0.000 1.064 258 I HN -0.086 nan 8.210 nan 0.000 0.414 259 I N 0.032 120.678 120.570 0.128 0.000 2.179 259 I HA -0.362 3.807 4.170 -0.002 0.000 0.242 259 I C 2.643 178.868 176.117 0.180 0.000 1.088 259 I CA 1.890 63.284 61.300 0.156 0.000 1.357 259 I CB -0.778 37.318 38.000 0.161 0.000 1.051 259 I HN 0.399 nan 8.210 nan 0.000 0.409 260 H N 1.105 120.215 119.070 0.067 0.000 2.319 260 H HA -0.213 4.342 4.556 -0.002 0.000 0.299 260 H C 2.279 177.676 175.328 0.116 0.000 1.092 260 H CA 1.572 57.672 56.048 0.086 0.000 1.302 260 H CB 0.219 30.012 29.762 0.051 0.000 1.373 260 H HN 0.363 nan 8.280 nan 0.000 0.497 261 A N 1.428 124.230 122.820 -0.029 0.000 1.883 261 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 261 A C 2.296 179.853 177.584 -0.046 0.000 1.186 261 A CA 1.822 53.803 52.037 -0.094 0.000 0.624 261 A CB -0.375 18.610 19.000 -0.025 0.000 0.822 261 A HN 0.566 nan 8.150 nan 0.000 0.444 262 E N -1.257 118.960 120.200 0.029 0.000 2.072 262 E HA -0.166 4.182 4.350 -0.002 0.000 0.191 262 E C 1.829 178.457 176.600 0.046 0.000 0.985 262 E CA 1.106 57.529 56.400 0.038 0.000 0.801 262 E CB -0.436 29.309 29.700 0.075 0.000 0.750 262 E HN 0.685 nan 8.360 nan 0.000 0.452 263 F N 2.527 122.440 119.950 -0.062 0.000 2.102 263 F HA -0.212 4.314 4.527 -0.003 0.000 0.298 263 F C 2.390 178.114 175.800 -0.128 0.000 1.105 263 F CA 1.496 59.447 58.000 -0.082 0.000 1.239 263 F CB -0.010 38.968 39.000 -0.037 0.000 0.991 263 F HN -0.096 nan 8.300 nan 0.000 0.474 264 Q N 0.404 120.133 119.800 -0.118 0.000 2.079 264 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 264 Q C 2.538 178.408 176.000 -0.218 0.000 0.974 264 Q CA 1.511 57.181 55.803 -0.223 0.000 0.840 264 Q CB -1.211 27.398 28.738 -0.215 0.000 0.898 264 Q HN 0.520 nan 8.270 nan 0.000 0.430 265 A N 0.557 123.282 122.820 -0.158 0.000 1.877 265 A HA -0.176 4.142 4.320 -0.002 0.000 0.216 265 A C 2.500 179.994 177.584 -0.149 0.000 1.186 265 A CA 1.878 53.839 52.037 -0.125 0.000 0.620 265 A CB -0.655 18.295 19.000 -0.083 0.000 0.822 265 A HN 0.328 nan 8.150 nan 0.000 0.443 266 S N -0.052 115.541 115.700 -0.179 0.000 2.359 266 S HA -0.169 4.300 4.470 -0.002 0.000 0.223 266 S C 1.864 176.308 174.600 -0.260 0.000 1.039 266 S CA 1.679 59.757 58.200 -0.203 0.000 1.042 266 S CB -0.565 62.502 63.200 -0.222 0.000 0.915 266 S HN 0.515 nan 8.310 nan 0.000 0.439 267 L N 1.089 122.076 121.223 -0.393 0.000 2.042 267 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 267 L C 2.802 179.539 176.870 -0.223 0.000 1.076 267 L CA 1.296 55.910 54.840 -0.376 0.000 0.749 267 L CB -0.828 40.906 42.059 -0.543 0.000 0.893 267 L HN 0.340 nan 8.230 nan 0.000 0.432 268 A N -0.445 122.263 122.820 -0.187 0.000 1.978 268 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 268 A C 2.115 179.639 177.584 -0.100 0.000 1.170 268 A CA 1.495 53.459 52.037 -0.121 0.000 0.636 268 A CB -0.335 18.604 19.000 -0.102 0.000 0.810 268 A HN 0.351 nan 8.150 nan 0.000 0.448 269 E N -1.366 118.768 120.200 -0.109 0.000 2.418 269 E HA 0.090 4.438 4.350 -0.002 0.000 0.197 269 E C 1.333 177.882 176.600 -0.085 0.000 1.026 269 E CA 0.790 57.138 56.400 -0.087 0.000 0.862 269 E CB -0.299 29.352 29.700 -0.083 0.000 0.799 269 E HN 0.863 nan 8.360 nan 0.000 0.518 270 G N 1.878 110.616 108.800 -0.104 0.000 2.141 270 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.231 270 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.231 270 G C -0.314 174.524 174.900 -0.104 0.000 0.984 270 G CA 0.047 45.090 45.100 -0.094 0.000 0.660 270 G HN 0.160 nan 8.290 nan 0.000 0.525 271 D N 1.218 121.540 120.400 -0.131 0.000 2.341 271 D HA 0.474 5.113 4.640 -0.002 0.000 0.245 271 D C 1.266 177.467 176.300 -0.164 0.000 1.106 271 D CA 0.654 54.573 54.000 -0.135 0.000 0.905 271 D CB 1.328 42.042 40.800 -0.143 0.000 1.202 271 D HN 0.557 nan 8.370 nan 0.000 0.426 272 S N 1.408 117.021 115.700 -0.144 0.000 2.573 272 S HA 0.111 4.580 4.470 -0.002 0.000 0.277 272 S C -1.813 172.663 174.600 -0.206 0.000 1.346 272 S CA -0.928 57.176 58.200 -0.160 0.000 1.034 272 S CB 1.159 64.269 63.200 -0.151 0.000 0.879 272 S HN 0.160 nan 8.310 nan 0.000 0.528 273 P HA -0.114 nan 4.420 nan 0.000 0.216 273 P C 1.328 178.544 177.300 -0.140 0.000 1.150 273 P CA 1.231 64.243 63.100 -0.146 0.000 0.837 273 P CB -0.007 31.697 31.700 0.005 0.000 0.786 274 Q N -1.185 118.401 119.800 -0.357 0.000 2.050 274 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 274 Q C 2.400 178.225 176.000 -0.292 0.000 0.980 274 Q CA 1.601 56.972 55.803 -0.719 0.000 0.840 274 Q CB -1.643 26.415 28.738 -1.132 0.000 0.898 274 Q HN 0.243 nan 8.270 nan 0.000 0.424 275 C N 0.405 119.593 119.300 -0.187 0.000 2.398 275 C HA -0.215 4.243 4.460 -0.002 0.000 0.276 275 C C 2.792 177.755 174.990 -0.045 0.000 1.222 275 C CA 1.206 60.175 59.018 -0.081 0.000 1.746 275 C CB -1.242 26.444 27.740 -0.091 0.000 2.039 275 C HN 0.621 nan 8.230 nan 0.000 0.470 276 A N 0.068 122.844 122.820 -0.074 0.000 1.917 276 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 276 A C 2.187 179.830 177.584 0.098 0.000 1.182 276 A CA 2.070 54.092 52.037 -0.025 0.000 0.633 276 A CB -0.692 18.211 19.000 -0.162 0.000 0.819 276 A HN 0.710 nan 8.150 nan 0.000 0.448 277 L N -0.487 120.814 121.223 0.130 0.000 2.072 277 L HA -0.129 4.210 4.340 -0.002 0.000 0.205 277 L C 2.389 179.300 176.870 0.068 0.000 1.079 277 L CA 0.546 55.460 54.840 0.123 0.000 0.752 277 L CB -0.463 41.711 42.059 0.192 0.000 0.906 277 L HN 0.300 nan 8.230 nan 0.000 0.436 278 I N -0.273 120.369 120.570 0.120 0.000 2.179 278 I HA -0.249 3.919 4.170 -0.002 0.000 0.242 278 I C 2.668 178.796 176.117 0.017 0.000 1.088 278 I CA 1.361 62.704 61.300 0.071 0.000 1.357 278 I CB -1.092 36.969 38.000 0.102 0.000 1.051 278 I HN 0.376 nan 8.210 nan 0.000 0.409 279 Q N 0.482 120.295 119.800 0.022 0.000 2.124 279 Q HA -0.126 4.212 4.340 -0.002 0.000 0.202 279 Q C 2.385 178.398 176.000 0.022 0.000 0.977 279 Q CA 1.327 57.140 55.803 0.016 0.000 0.850 279 Q CB -0.458 28.284 28.738 0.008 0.000 0.901 279 Q HN 0.530 nan 8.270 nan 0.000 0.429 280 I N 0.891 121.469 120.570 0.014 0.000 2.151 280 I HA -0.330 3.839 4.170 -0.002 0.000 0.243 280 I C 2.410 178.507 176.117 -0.035 0.000 1.080 280 I CA 1.905 63.209 61.300 0.008 0.000 1.339 280 I CB -0.607 37.375 38.000 -0.030 0.000 1.039 280 I HN 0.311 nan 8.210 nan 0.000 0.409 281 T N -1.643 112.807 114.554 -0.175 0.000 2.915 281 T HA -0.136 4.212 4.350 -0.002 0.000 0.269 281 T C 1.685 176.421 174.700 0.060 0.000 1.071 281 T CA 0.951 62.944 62.100 -0.177 0.000 1.132 281 T CB -0.219 68.525 68.868 -0.207 0.000 0.878 281 T HN 0.356 nan 8.240 nan 0.000 0.479 282 K N 0.222 120.650 120.400 0.047 0.000 2.323 282 K HA 0.235 4.553 4.320 -0.002 0.000 0.197 282 K C 2.427 179.076 176.600 0.082 0.000 1.043 282 K CA 0.236 56.562 56.287 0.065 0.000 0.997 282 K CB 0.251 32.774 32.500 0.039 0.000 0.807 282 K HN 0.314 nan 8.250 nan 0.000 0.497 283 R N 0.270 120.827 120.500 0.095 0.000 2.287 283 R HA 0.149 4.487 4.340 -0.002 0.000 0.197 283 R C 0.100 176.468 176.300 0.114 0.000 0.900 283 R CA 0.024 56.175 56.100 0.087 0.000 1.052 283 R CB 0.838 31.176 30.300 0.063 0.000 1.117 283 R HN -0.132 nan 8.270 nan 0.000 0.568 284 V N 3.256 123.286 119.914 0.194 0.000 2.406 284 V HA 0.127 4.246 4.120 -0.002 0.000 0.272 284 V C -1.669 174.507 176.094 0.137 0.000 1.043 284 V CA -1.456 60.963 62.300 0.199 0.000 0.915 284 V CB 1.549 33.566 31.823 0.323 0.000 0.988 284 V HN -0.027 nan 8.190 nan 0.000 0.466 285 P HA -0.195 nan 4.420 nan 0.000 0.216 285 P C 1.792 179.044 177.300 -0.080 0.000 1.154 285 P CA 1.050 64.146 63.100 -0.007 0.000 0.865 285 P CB 0.178 31.865 31.700 -0.021 0.000 0.789 286 I N -1.653 118.783 120.570 -0.223 0.000 2.315 286 I HA -0.236 3.932 4.170 -0.002 0.000 0.251 286 I C 1.528 177.396 176.117 -0.414 0.000 1.125 286 I CA 1.603 62.672 61.300 -0.385 0.000 1.392 286 I CB -0.719 36.942 38.000 -0.565 0.000 1.065 286 I HN -0.174 nan 8.210 nan 0.000 0.424 287 F N -0.059 119.899 119.950 0.014 0.000 2.664 287 F HA 0.171 4.696 4.527 -0.002 0.000 0.296 287 F C 1.328 177.141 175.800 0.021 0.000 1.125 287 F CA -0.054 57.957 58.000 0.018 0.000 1.444 287 F CB -0.887 38.127 39.000 0.022 0.000 1.114 287 F HN -0.000 nan 8.300 nan 0.000 0.576 288 Q N 1.395 121.278 119.800 0.138 0.000 2.271 288 Q HA -0.016 4.323 4.340 -0.002 0.000 0.273 288 Q C 0.166 176.205 176.000 0.066 0.000 1.051 288 Q CA 0.218 56.079 55.803 0.098 0.000 0.901 288 Q CB 0.186 28.964 28.738 0.067 0.000 1.174 288 Q HN 0.205 nan 8.270 nan 0.000 0.385 289 D N 0.334 120.776 120.400 0.071 0.000 2.882 289 D HA -0.205 4.434 4.640 -0.002 0.000 0.229 289 D C -0.751 175.578 176.300 0.047 0.000 1.167 289 D CA 0.962 54.994 54.000 0.053 0.000 0.759 289 D CB -0.334 40.485 40.800 0.032 0.000 1.088 289 D HN 0.650 nan 8.370 nan 0.000 0.425 290 A N 0.077 122.940 122.820 0.071 0.000 2.331 290 A HA 0.662 4.980 4.320 -0.002 0.000 0.283 290 A C 0.645 178.267 177.584 0.064 0.000 1.142 290 A CA 0.298 52.371 52.037 0.059 0.000 0.812 290 A CB 1.067 20.112 19.000 0.076 0.000 1.074 290 A HN 0.326 nan 8.150 nan 0.000 0.497 291 A N 3.999 126.837 122.820 0.030 0.000 2.425 291 A HA 0.584 4.903 4.320 -0.002 0.000 0.249 291 A C -2.162 175.441 177.584 0.032 0.000 1.084 291 A CA -1.183 50.861 52.037 0.012 0.000 0.781 291 A CB -0.478 18.512 19.000 -0.016 0.000 1.019 291 A HN 0.659 nan 8.150 nan 0.000 0.490 292 P HA 0.242 nan 4.420 nan 0.000 0.271 292 P C -2.579 174.713 177.300 -0.013 0.000 1.218 292 P CA -1.037 62.080 63.100 0.029 0.000 0.780 292 P CB -0.245 31.479 31.700 0.039 0.000 0.901 293 P HA 0.087 nan 4.420 nan 0.000 0.274 293 P C -0.579 176.667 177.300 -0.090 0.000 1.231 293 P CA -0.041 63.039 63.100 -0.033 0.000 0.790 293 P CB 0.495 32.186 31.700 -0.014 0.000 0.951 294 V N 3.938 123.805 119.914 -0.077 0.000 2.432 294 V HA 0.264 4.382 4.120 -0.002 0.000 0.275 294 V C 0.666 176.685 176.094 -0.126 0.000 1.043 294 V CA -0.346 61.869 62.300 -0.141 0.000 0.925 294 V CB 0.645 32.386 31.823 -0.137 0.000 0.985 294 V HN 0.369 nan 8.190 nan 0.000 0.466 295 I N 4.586 125.039 120.570 -0.195 0.000 2.355 295 I HA 0.358 4.527 4.170 -0.002 0.000 0.288 295 I C -0.420 175.686 176.117 -0.020 0.000 0.999 295 I CA -0.595 60.674 61.300 -0.052 0.000 1.163 295 I CB 1.097 39.060 38.000 -0.062 0.000 1.316 295 I HN 0.623 nan 8.210 nan 0.000 0.454 296 H N 6.890 126.015 119.070 0.092 0.000 2.742 296 H HA 0.497 5.051 4.556 -0.003 0.000 0.302 296 H C -0.164 175.233 175.328 0.115 0.000 1.069 296 H CA 0.028 56.133 56.048 0.095 0.000 1.446 296 H CB 0.603 30.399 29.762 0.057 0.000 1.462 296 H HN 0.478 nan 8.280 nan 0.000 0.499 297 I N -0.537 120.146 120.570 0.189 0.000 3.042 297 I HA 0.491 4.660 4.170 -0.002 0.000 0.310 297 I C 0.907 177.078 176.117 0.090 0.000 1.117 297 I CA -1.339 60.040 61.300 0.132 0.000 1.003 297 I CB 2.720 40.784 38.000 0.106 0.000 1.228 297 I HN 0.375 nan 8.210 nan 0.000 0.443 298 R N 2.022 122.555 120.500 0.055 0.000 2.055 298 R HA 0.110 4.449 4.340 -0.002 0.000 0.226 298 R C 0.522 176.834 176.300 0.021 0.000 1.135 298 R CA 1.626 57.749 56.100 0.038 0.000 0.959 298 R CB 0.117 30.431 30.300 0.025 0.000 0.854 298 R HN 0.943 nan 8.270 nan 0.000 0.431 299 S N -2.202 113.497 115.700 -0.001 0.000 2.638 299 S HA 0.327 4.795 4.470 -0.002 0.000 0.274 299 S C 0.155 174.722 174.600 -0.054 0.000 1.157 299 S CA -1.030 57.160 58.200 -0.018 0.000 0.826 299 S CB 1.505 64.695 63.200 -0.016 0.000 1.139 299 S HN 0.207 nan 8.310 nan 0.000 0.474 300 R N 0.193 120.658 120.500 -0.060 0.000 2.170 300 R HA -0.072 4.267 4.340 -0.002 0.000 0.242 300 R C 2.178 178.407 176.300 -0.119 0.000 1.145 300 R CA 1.654 57.694 56.100 -0.100 0.000 0.984 300 R CB -1.016 29.244 30.300 -0.068 0.000 0.869 300 R HN 0.870 nan 8.270 nan 0.000 0.455 301 G N 0.490 109.241 108.800 -0.081 0.000 2.498 301 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.219 301 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.219 301 G C 0.607 175.453 174.900 -0.089 0.000 1.119 301 G CA 0.687 45.742 45.100 -0.075 0.000 0.766 301 G HN 0.263 nan 8.290 nan 0.000 0.552 302 D N -0.034 120.302 120.400 -0.107 0.000 2.350 302 D HA 0.117 4.756 4.640 -0.002 0.000 0.213 302 D C 1.070 177.261 176.300 -0.181 0.000 1.031 302 D CA -0.180 53.760 54.000 -0.100 0.000 0.861 302 D CB 0.425 41.192 40.800 -0.054 0.000 0.926 302 D HN 0.286 nan 8.370 nan 0.000 0.520 303 I N 2.019 122.399 120.570 -0.317 0.000 2.634 303 I HA 0.071 4.239 4.170 -0.002 0.000 0.284 303 I C -1.901 174.077 176.117 -0.230 0.000 1.124 303 I CA -1.731 59.264 61.300 -0.508 0.000 1.417 303 I CB 0.437 38.044 38.000 -0.656 0.000 1.396 303 I HN -0.307 nan 8.210 nan 0.000 0.571 304 P HA -0.059 nan 4.420 nan 0.000 0.264 304 P C 0.174 177.444 177.300 -0.050 0.000 1.179 304 P CA 0.003 63.079 63.100 -0.040 0.000 0.763 304 P CB 0.377 32.103 31.700 0.045 0.000 0.806 305 R N 2.531 123.006 120.500 -0.041 0.000 2.280 305 R HA 0.060 4.398 4.340 -0.002 0.000 0.207 305 R C 0.912 177.201 176.300 -0.017 0.000 1.043 305 R CA 1.305 57.383 56.100 -0.037 0.000 1.006 305 R CB -0.397 29.882 30.300 -0.035 0.000 0.885 305 R HN 0.357 nan 8.270 nan 0.000 0.467 306 A N -0.181 122.639 122.820 -0.001 0.000 2.594 306 A HA 0.281 4.600 4.320 -0.002 0.000 0.287 306 A C 0.835 178.437 177.584 0.030 0.000 1.227 306 A CA -0.602 51.447 52.037 0.020 0.000 0.952 306 A CB 0.072 19.095 19.000 0.037 0.000 1.161 306 A HN 0.442 nan 8.150 nan 0.000 0.524 307 C N -0.653 118.657 119.300 0.015 0.000 3.070 307 C HA 0.104 4.562 4.460 -0.002 0.000 0.280 307 C C 2.235 177.228 174.990 0.005 0.000 1.264 307 C CA 0.006 59.038 59.018 0.024 0.000 1.690 307 C CB -0.257 27.514 27.740 0.051 0.000 2.049 307 C HN 0.625 nan 8.230 nan 0.000 0.636 308 Q N 1.629 121.420 119.800 -0.016 0.000 2.170 308 Q HA -0.126 4.213 4.340 -0.002 0.000 0.203 308 Q C 1.615 177.612 176.000 -0.004 0.000 0.976 308 Q CA 1.193 56.982 55.803 -0.024 0.000 0.858 308 Q CB -0.191 28.529 28.738 -0.031 0.000 0.907 308 Q HN 0.669 nan 8.270 nan 0.000 0.433 309 K N -0.026 120.374 120.400 0.000 0.000 2.444 309 K HA 0.118 4.437 4.320 -0.002 0.000 0.193 309 K C 1.045 177.645 176.600 -0.000 0.000 1.024 309 K CA 0.052 56.340 56.287 0.002 0.000 1.077 309 K CB 0.450 32.951 32.500 0.002 0.000 0.833 309 K HN -0.086 nan 8.250 nan 0.000 0.517 310 S N 0.838 116.539 115.700 0.001 0.000 2.568 310 S HA 0.226 4.695 4.470 -0.002 0.000 0.232 310 S C 0.118 174.723 174.600 0.008 0.000 0.975 310 S CA -0.275 57.915 58.200 -0.017 0.000 0.949 310 S CB 0.200 63.379 63.200 -0.034 0.000 0.829 310 S HN 0.141 nan 8.310 nan 0.000 0.479 311 L N 3.139 124.388 121.223 0.044 0.000 2.312 311 L HA 0.617 4.956 4.340 -0.002 0.000 0.281 311 L C 0.333 177.262 176.870 0.098 0.000 1.070 311 L CA -0.500 54.398 54.840 0.097 0.000 0.805 311 L CB 0.912 43.028 42.059 0.094 0.000 1.174 311 L HN 0.240 nan 8.230 nan 0.000 0.434 312 R N 1.854 122.454 120.500 0.166 0.000 2.752 312 R HA 0.641 4.980 4.340 -0.002 0.000 0.271 312 R C -3.023 173.403 176.300 0.210 0.000 1.026 312 R CA -2.130 54.075 56.100 0.176 0.000 0.901 312 R CB 0.490 30.897 30.300 0.178 0.000 1.243 312 R HN 0.154 nan 8.270 nan 0.000 0.463 313 P HA 0.002 nan 4.420 nan 0.000 0.266 313 P C -0.497 176.847 177.300 0.074 0.000 1.195 313 P CA -0.296 62.860 63.100 0.093 0.000 0.768 313 P CB 0.517 32.255 31.700 0.062 0.000 0.838 314 V N 5.784 125.665 119.914 -0.056 0.000 2.614 314 V HA 0.196 4.315 4.120 -0.002 0.000 0.291 314 V C -1.194 174.721 176.094 -0.299 0.000 1.049 314 V CA -1.035 61.082 62.300 -0.306 0.000 1.038 314 V CB 0.121 31.784 31.823 -0.267 0.000 0.980 314 V HN 0.656 nan 8.190 nan 0.000 0.481 315 P HA 0.330 nan 4.420 nan 0.000 0.279 315 P C -2.208 174.942 177.300 -0.251 0.000 1.282 315 P CA -1.548 61.391 63.100 -0.269 0.000 0.788 315 P CB 0.098 31.646 31.700 -0.252 0.000 1.139 316 P HA -0.066 nan 4.420 nan 0.000 0.216 316 P C 0.702 177.914 177.300 -0.147 0.000 1.150 316 P CA 1.476 64.501 63.100 -0.125 0.000 0.837 316 P CB 0.129 31.782 31.700 -0.078 0.000 0.786 317 S N -0.774 114.821 115.700 -0.175 0.000 2.317 317 S HA 0.315 4.783 4.470 -0.002 0.000 0.144 317 S C -2.786 171.684 174.600 -0.217 0.000 1.660 317 S CA -1.319 56.788 58.200 -0.156 0.000 1.273 317 S CB -0.063 63.086 63.200 -0.084 0.000 1.330 317 S HN -0.127 nan 8.310 nan 0.000 0.395 318 P HA 0.415 nan 4.420 nan 0.000 0.275 318 P C -1.036 176.174 177.300 -0.150 0.000 1.227 318 P CA -0.417 62.346 63.100 -0.560 0.000 0.781 318 P CB 0.681 31.855 31.700 -0.877 0.000 0.906 319 K N 2.629 123.077 120.400 0.080 0.000 2.427 319 K HA 0.353 4.671 4.320 -0.002 0.000 0.252 319 K C 1.279 178.024 176.600 0.243 0.000 0.931 319 K CA -0.913 55.462 56.287 0.147 0.000 0.793 319 K CB 2.223 34.799 32.500 0.126 0.000 1.211 319 K HN 0.322 nan 8.250 nan 0.000 0.426 320 I N 1.034 121.711 120.570 0.177 0.000 2.286 320 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 320 I C 1.451 177.627 176.117 0.099 0.000 1.115 320 I CA 1.595 62.985 61.300 0.150 0.000 1.392 320 I CB -0.073 38.024 38.000 0.162 0.000 1.065 320 I HN 0.632 nan 8.210 nan 0.000 0.418 321 D N 0.679 121.147 120.400 0.113 0.000 2.378 321 D HA -0.148 4.490 4.640 -0.002 0.000 0.227 321 D C 1.691 178.030 176.300 0.064 0.000 1.012 321 D CA 0.665 54.711 54.000 0.077 0.000 0.905 321 D CB -0.370 40.485 40.800 0.091 0.000 0.895 321 D HN 0.308 nan 8.370 nan 0.000 0.532 322 R N -0.608 119.953 120.500 0.102 0.000 2.393 322 R HA 0.350 4.689 4.340 -0.002 0.000 0.244 322 R C 0.915 177.183 176.300 -0.053 0.000 0.920 322 R CA 0.366 56.515 56.100 0.081 0.000 1.076 322 R CB 0.620 31.033 30.300 0.188 0.000 1.119 322 R HN 0.267 nan 8.270 nan 0.000 0.524 323 G N 0.347 109.100 108.800 -0.079 0.000 2.159 323 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.227 323 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.227 323 G C -0.510 174.197 174.900 -0.322 0.000 0.986 323 G CA -0.542 44.420 45.100 -0.229 0.000 0.651 323 G HN 0.313 nan 8.290 nan 0.000 0.523 324 W N 1.027 122.296 121.300 -0.051 0.000 2.497 324 W HA 0.527 5.185 4.660 -0.002 0.000 0.354 324 W C 1.399 177.875 176.519 -0.072 0.000 1.111 324 W CA -0.487 56.825 57.345 -0.056 0.000 1.510 324 W CB 0.714 30.150 29.460 -0.040 0.000 1.466 324 W HN -0.010 nan 8.180 nan 0.000 0.409 325 V N 2.731 122.667 119.914 0.038 0.000 2.307 325 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 325 V C 1.117 177.199 176.094 -0.021 0.000 1.045 325 V CA 1.603 63.888 62.300 -0.024 0.000 1.024 325 V CB -0.840 30.934 31.823 -0.082 0.000 0.651 325 V HN 0.732 nan 8.190 nan 0.000 0.449 326 C N -3.216 116.053 119.300 -0.053 0.000 3.275 326 C HA 0.741 5.199 4.460 -0.002 0.000 0.340 326 C C -1.020 173.837 174.990 -0.223 0.000 1.366 326 C CA -1.035 57.867 59.018 -0.193 0.000 1.227 326 C CB 1.193 28.698 27.740 -0.392 0.000 1.512 326 C HN -0.057 nan 8.230 nan 0.000 0.461 327 V N 1.575 121.312 119.914 -0.295 0.000 2.444 327 V HA 0.520 4.638 4.120 -0.002 0.000 0.294 327 V C -0.691 175.201 176.094 -0.336 0.000 1.022 327 V CA -0.024 62.146 62.300 -0.216 0.000 0.850 327 V CB 1.299 33.047 31.823 -0.124 0.000 0.992 327 V HN 0.744 nan 8.190 nan 0.000 0.426 328 F N 3.065 123.004 119.950 -0.017 0.000 2.410 328 F HA 0.532 5.057 4.527 -0.002 0.000 0.348 328 F C 0.442 176.191 175.800 -0.085 0.000 1.106 328 F CA -0.205 57.767 58.000 -0.047 0.000 1.163 328 F CB 1.305 40.298 39.000 -0.012 0.000 1.129 328 F HN 0.443 nan 8.300 nan 0.000 0.516 329 Q N 4.538 124.338 119.800 -0.000 0.000 2.368 329 Q HA 0.460 4.799 4.340 -0.002 0.000 0.263 329 Q C -1.300 174.712 176.000 0.020 0.000 1.009 329 Q CA -0.315 55.445 55.803 -0.073 0.000 0.818 329 Q CB 0.799 29.340 28.738 -0.327 0.000 1.239 329 Q HN 0.639 nan 8.270 nan 0.000 0.464 330 L N 3.142 124.397 121.223 0.052 0.000 2.453 330 L HA 0.202 4.541 4.340 -0.002 0.000 0.261 330 L C 1.372 178.284 176.870 0.070 0.000 1.179 330 L CA -0.384 54.491 54.840 0.059 0.000 0.813 330 L CB 0.557 42.640 42.059 0.040 0.000 1.110 330 L HN 0.771 nan 8.230 nan 0.000 0.466 331 Q N 0.721 120.563 119.800 0.069 0.000 2.226 331 Q HA -0.202 4.136 4.340 -0.002 0.000 0.204 331 Q C 1.170 177.200 176.000 0.051 0.000 0.975 331 Q CA 1.772 57.616 55.803 0.069 0.000 0.866 331 Q CB -0.035 28.735 28.738 0.054 0.000 0.915 331 Q HN 0.790 nan 8.270 nan 0.000 0.440 332 D N -1.596 118.827 120.400 0.039 0.000 2.363 332 D HA -0.016 4.623 4.640 -0.002 0.000 0.220 332 D C 1.190 177.508 176.300 0.030 0.000 0.994 332 D CA 1.058 55.076 54.000 0.029 0.000 0.890 332 D CB 0.083 40.895 40.800 0.021 0.000 0.906 332 D HN 0.293 nan 8.370 nan 0.000 0.530 333 G N -0.311 108.511 108.800 0.038 0.000 2.259 333 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.217 333 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.217 333 G C 0.320 175.236 174.900 0.026 0.000 1.001 333 G CA -0.054 45.066 45.100 0.034 0.000 0.627 333 G HN 0.548 nan 8.290 nan 0.000 0.501 334 K N 2.137 122.553 120.400 0.026 0.000 2.524 334 K HA 0.450 4.769 4.320 -0.002 0.000 0.279 334 K C -0.143 176.475 176.600 0.030 0.000 0.993 334 K CA 1.167 57.470 56.287 0.026 0.000 1.030 334 K CB 0.228 32.744 32.500 0.027 0.000 0.891 334 K HN 0.189 nan 8.250 nan 0.000 0.488 335 T N 5.507 120.077 114.554 0.028 0.000 2.809 335 T HA 0.487 4.835 4.350 -0.002 0.000 0.284 335 T C -0.776 173.959 174.700 0.058 0.000 0.992 335 T CA -0.697 61.420 62.100 0.028 0.000 0.957 335 T CB 0.398 69.263 68.868 -0.006 0.000 0.942 335 T HN 0.398 nan 8.240 nan 0.000 0.439 336 L N 2.642 123.932 121.223 0.111 0.000 2.404 336 L HA 0.651 4.990 4.340 -0.002 0.000 0.272 336 L C 0.679 177.683 176.870 0.224 0.000 0.980 336 L CA -0.922 54.017 54.840 0.165 0.000 0.836 336 L CB 1.877 44.043 42.059 0.178 0.000 1.238 336 L HN 0.786 nan 8.230 nan 0.000 0.408 337 G N 2.643 111.587 108.800 0.241 0.000 2.372 337 G HA2 0.495 4.453 3.960 -0.002 0.000 0.283 337 G HA3 0.495 4.453 3.960 -0.002 0.000 0.283 337 G C -1.074 174.041 174.900 0.358 0.000 1.177 337 G CA -0.431 44.873 45.100 0.339 0.000 0.842 337 G HN 0.389 nan 8.290 nan 0.000 0.503 338 L N 1.565 122.942 121.223 0.257 0.000 2.264 338 L HA 0.675 5.013 4.340 -0.002 0.000 0.289 338 L C -0.101 176.750 176.870 -0.031 0.000 1.044 338 L CA -0.918 54.011 54.840 0.147 0.000 0.807 338 L CB 1.214 43.379 42.059 0.176 0.000 1.192 338 L HN 0.369 nan 8.230 nan 0.000 0.425 339 K N 5.273 125.547 120.400 -0.210 0.000 2.323 339 K HA 0.631 4.950 4.320 -0.002 0.000 0.259 339 K C -0.974 175.401 176.600 -0.375 0.000 0.947 339 K CA -0.338 55.631 56.287 -0.531 0.000 0.819 339 K CB 0.906 32.884 32.500 -0.871 0.000 1.109 339 K HN 0.663 nan 8.250 nan 0.000 0.429 340 I N 0.000 120.335 120.570 -0.392 0.000 2.984 340 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 340 I CA 0.000 61.102 61.300 -0.330 0.000 1.566 340 I CB 0.000 37.749 38.000 -0.418 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494