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 3l27_1_B DATA FIRST_RESID 217 DATA SEQUENCE PDISAKDLRN IMYDHLPGFG TAFHQLVQVI CKLGKDSNSL DIIHAEFQAS DATA SEQUENCE LAEGDSPQCA LIQITKRVPI FQDAAPPVIH IRSRGDIPRA CQKSLAPVPP DATA SEQUENCE SPKIDRGWVC VFQLQDGKTL GLKI 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 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P C 0.000 177.308 177.300 0.013 0.000 1.155 217 P CA 0.000 63.107 63.100 0.012 0.000 0.800 217 P CB 0.000 31.705 31.700 0.008 0.000 0.726 218 D N 0.503 120.920 120.400 0.028 0.000 2.220 218 D HA -0.120 4.521 4.640 0.001 0.000 0.198 218 D C 0.765 177.072 176.300 0.012 0.000 1.001 218 D CA 1.464 55.484 54.000 0.034 0.000 0.875 218 D CB 0.402 41.243 40.800 0.068 0.000 0.921 218 D HN 0.430 nan 8.370 nan 0.000 0.454 219 I N 0.091 120.657 120.570 -0.007 0.000 2.498 219 I HA 0.113 4.283 4.170 0.001 0.000 0.290 219 I C -0.164 175.915 176.117 -0.063 0.000 1.032 219 I CA -0.640 60.619 61.300 -0.069 0.000 1.073 219 I CB 1.546 39.432 38.000 -0.189 0.000 1.251 219 I HN -0.135 nan 8.210 nan 0.000 0.426 220 S N 5.388 121.048 115.700 -0.067 0.000 2.614 220 S HA 0.405 4.875 4.470 0.001 0.000 0.265 220 S C 1.193 175.749 174.600 -0.074 0.000 1.303 220 S CA 0.032 58.199 58.200 -0.055 0.000 1.000 220 S CB 1.702 64.875 63.200 -0.044 0.000 0.935 220 S HN 0.784 nan 8.310 nan 0.000 0.551 221 A N 1.463 124.249 122.820 -0.057 0.000 1.902 221 A HA -0.120 4.201 4.320 0.001 0.000 0.217 221 A C 2.159 179.687 177.584 -0.094 0.000 1.181 221 A CA 1.845 53.842 52.037 -0.066 0.000 0.623 221 A CB -0.960 18.016 19.000 -0.040 0.000 0.818 221 A HN 0.974 nan 8.150 nan 0.000 0.443 222 K N -0.569 119.785 120.400 -0.077 0.000 2.057 222 K HA -0.215 4.105 4.320 0.001 0.000 0.207 222 K C 1.224 177.756 176.600 -0.113 0.000 1.049 222 K CA 1.819 58.054 56.287 -0.087 0.000 0.931 222 K CB -0.243 32.227 32.500 -0.051 0.000 0.714 222 K HN 0.346 nan 8.250 nan 0.000 0.440 223 D N 0.834 121.171 120.400 -0.104 0.000 2.144 223 D HA -0.138 4.502 4.640 0.001 0.000 0.200 223 D C 1.847 178.048 176.300 -0.165 0.000 0.978 223 D CA 0.628 54.560 54.000 -0.113 0.000 0.833 223 D CB -0.151 40.587 40.800 -0.102 0.000 0.961 223 D HN 0.155 nan 8.370 nan 0.000 0.470 224 L N 1.107 122.209 121.223 -0.201 0.000 2.046 224 L HA -0.080 4.260 4.340 0.001 0.000 0.208 224 L C 2.238 178.947 176.870 -0.268 0.000 1.077 224 L CA 1.594 56.285 54.840 -0.248 0.000 0.747 224 L CB -0.444 41.488 42.059 -0.211 0.000 0.896 224 L HN -0.139 nan 8.230 nan 0.000 0.432 225 R N -0.739 119.590 120.500 -0.285 0.000 2.091 225 R HA -0.189 4.152 4.340 0.001 0.000 0.238 225 R C 1.974 177.948 176.300 -0.544 0.000 1.136 225 R CA 1.746 57.570 56.100 -0.460 0.000 0.959 225 R CB -0.180 29.852 30.300 -0.446 0.000 0.856 225 R HN 0.450 nan 8.270 nan 0.000 0.437 226 N N 0.453 118.974 118.700 -0.297 0.000 2.216 226 N HA -0.089 4.652 4.740 0.001 0.000 0.183 226 N C 1.791 177.297 175.510 -0.007 0.000 1.017 226 N CA 1.124 54.101 53.050 -0.121 0.000 0.861 226 N CB -0.116 38.342 38.487 -0.048 0.000 0.986 226 N HN 0.260 nan 8.380 nan 0.000 0.428 227 I N 0.818 121.372 120.570 -0.027 0.000 2.179 227 I HA -0.269 3.902 4.170 0.001 0.000 0.242 227 I C 2.174 178.429 176.117 0.230 0.000 1.088 227 I CA 1.091 62.460 61.300 0.114 0.000 1.357 227 I CB -0.138 37.908 38.000 0.076 0.000 1.051 227 I HN 0.096 nan 8.210 nan 0.000 0.409 228 M N -0.863 118.697 119.600 -0.067 0.000 2.086 228 M HA -0.240 4.240 4.480 0.001 0.000 0.261 228 M C 2.402 178.835 176.300 0.223 0.000 1.067 228 M CA 1.825 57.051 55.300 -0.124 0.000 1.116 228 M CB -0.545 31.789 32.600 -0.444 0.000 1.348 228 M HN 0.162 nan 8.290 nan 0.000 0.407 229 Y N 0.996 121.317 120.300 0.035 0.000 2.207 229 Y HA -0.250 4.300 4.550 0.001 0.000 0.287 229 Y C 2.214 178.173 175.900 0.100 0.000 1.156 229 Y CA 0.918 59.063 58.100 0.076 0.000 1.182 229 Y CB -1.358 37.182 38.460 0.133 0.000 0.979 229 Y HN 0.300 nan 8.280 nan 0.000 0.521 230 D N -0.992 119.555 120.400 0.245 0.000 2.228 230 D HA -0.179 4.462 4.640 0.001 0.000 0.203 230 D C 1.490 177.733 176.300 -0.095 0.000 0.988 230 D CA 1.670 55.699 54.000 0.048 0.000 0.864 230 D CB -0.242 40.526 40.800 -0.052 0.000 0.928 230 D HN 0.510 nan 8.370 nan 0.000 0.469 231 H N -1.434 117.739 119.070 0.172 0.000 2.622 231 H HA 0.323 4.879 4.556 0.001 0.000 0.269 231 H C 0.274 175.655 175.328 0.088 0.000 0.977 231 H CA -0.175 55.958 56.048 0.142 0.000 1.179 231 H CB 0.589 30.487 29.762 0.226 0.000 1.458 231 H HN -0.009 nan 8.280 nan 0.000 0.531 232 L N 3.327 124.644 121.223 0.157 0.000 2.312 232 L HA 0.322 4.662 4.340 0.001 0.000 0.281 232 L C -2.104 174.821 176.870 0.091 0.000 1.070 232 L CA -2.203 52.659 54.840 0.037 0.000 0.805 232 L CB 1.217 43.147 42.059 -0.214 0.000 1.174 232 L HN -0.006 nan 8.230 nan 0.000 0.434 233 P HA 0.266 nan 4.420 nan 0.000 0.275 233 P C 0.205 177.618 177.300 0.188 0.000 1.228 233 P CA 0.293 63.457 63.100 0.107 0.000 0.786 233 P CB 1.249 32.979 31.700 0.051 0.000 0.927 234 G N 1.713 110.621 108.800 0.181 0.000 2.698 234 G HA2 -0.023 3.937 3.960 0.001 0.000 0.233 234 G HA3 -0.023 3.937 3.960 0.001 0.000 0.233 234 G C -1.004 174.001 174.900 0.175 0.000 1.352 234 G CA -0.124 45.057 45.100 0.136 0.000 0.879 234 G HN 0.686 nan 8.290 nan 0.000 0.567 235 F N -3.103 116.731 119.950 -0.194 0.000 2.608 235 F HA 0.656 5.184 4.527 0.001 0.000 0.309 235 F C 0.871 176.405 175.800 -0.443 0.000 1.103 235 F CA -0.609 57.073 58.000 -0.529 0.000 0.954 235 F CB 1.394 40.218 39.000 -0.293 0.000 1.267 235 F HN 2.283 nan 8.300 nan 0.000 0.444 236 G N 1.223 109.725 108.800 -0.497 0.000 2.283 236 G HA2 -0.131 3.830 3.960 0.001 0.000 0.280 236 G HA3 -0.131 3.830 3.960 0.001 0.000 0.280 236 G C 0.053 174.878 174.900 -0.126 0.000 1.029 236 G CA 0.534 45.504 45.100 -0.217 0.000 0.840 236 G HN 1.377 nan 8.290 nan 0.000 0.505 237 T N -3.916 110.640 114.554 0.003 0.000 2.824 237 T HA 0.731 5.082 4.350 0.001 0.000 0.277 237 T C 1.801 176.583 174.700 0.137 0.000 0.975 237 T CA 0.395 62.569 62.100 0.124 0.000 0.966 237 T CB 1.623 70.656 68.868 0.274 0.000 1.054 237 T HN 1.319 nan 8.240 nan 0.000 0.533 238 A N 0.109 122.942 122.820 0.021 0.000 1.972 238 A HA 0.098 4.419 4.320 0.001 0.000 0.219 238 A C 1.854 179.295 177.584 -0.238 0.000 1.169 238 A CA 1.075 53.023 52.037 -0.148 0.000 0.635 238 A CB -1.154 17.644 19.000 -0.337 0.000 0.810 238 A HN 0.791 nan 8.150 nan 0.000 0.446 239 F N -0.702 119.276 119.950 0.047 0.000 2.259 239 F HA -0.023 4.505 4.527 0.002 0.000 0.298 239 F C 2.274 178.076 175.800 0.004 0.000 1.088 239 F CA 1.480 59.480 58.000 0.001 0.000 1.358 239 F CB -0.664 38.313 39.000 -0.039 0.000 1.040 239 F HN 0.303 nan 8.300 nan 0.000 0.505 240 H N -0.902 118.278 119.070 0.183 0.000 2.321 240 H HA -0.191 4.365 4.556 0.000 0.000 0.300 240 H C 2.145 177.584 175.328 0.186 0.000 1.087 240 H CA 1.760 57.901 56.048 0.156 0.000 1.319 240 H CB -0.366 29.354 29.762 -0.070 0.000 1.379 240 H HN 0.081 nan 8.280 nan 0.000 0.501 241 Q N 0.586 120.521 119.800 0.225 0.000 2.096 241 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 241 Q C 2.215 178.262 176.000 0.079 0.000 0.982 241 Q CA 1.246 57.134 55.803 0.142 0.000 0.850 241 Q CB -0.501 28.296 28.738 0.098 0.000 0.901 241 Q HN 0.437 nan 8.270 nan 0.000 0.422 242 L N -0.717 120.521 121.223 0.026 0.000 2.083 242 L HA -0.100 4.241 4.340 0.001 0.000 0.209 242 L C 2.064 178.935 176.870 0.001 0.000 1.083 242 L CA 1.385 56.211 54.840 -0.024 0.000 0.752 242 L CB -0.732 41.285 42.059 -0.070 0.000 0.899 242 L HN 0.142 nan 8.230 nan 0.000 0.433 243 V N -0.198 119.757 119.914 0.067 0.000 2.252 243 V HA -0.397 3.724 4.120 0.001 0.000 0.249 243 V C 2.599 178.700 176.094 0.013 0.000 1.056 243 V CA 2.317 64.632 62.300 0.026 0.000 1.022 243 V CB -0.735 31.160 31.823 0.121 0.000 0.641 243 V HN 0.583 nan 8.190 nan 0.000 0.445 244 Q N -0.783 119.074 119.800 0.094 0.000 2.084 244 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 244 Q C 2.303 178.333 176.000 0.050 0.000 0.978 244 Q CA 1.850 57.696 55.803 0.072 0.000 0.844 244 Q CB -0.350 28.465 28.738 0.130 0.000 0.898 244 Q HN 0.558 nan 8.270 nan 0.000 0.426 245 V N 0.934 120.876 119.914 0.047 0.000 2.307 245 V HA -0.256 3.864 4.120 0.001 0.000 0.245 245 V C 2.130 178.300 176.094 0.126 0.000 1.045 245 V CA 1.564 63.902 62.300 0.063 0.000 1.024 245 V CB -0.439 31.403 31.823 0.033 0.000 0.651 245 V HN 0.350 nan 8.190 nan 0.000 0.449 246 I N -0.514 120.088 120.570 0.053 0.000 2.163 246 I HA -0.301 3.870 4.170 0.001 0.000 0.243 246 I C 2.536 178.773 176.117 0.200 0.000 1.085 246 I CA 1.679 63.041 61.300 0.104 0.000 1.347 246 I CB -0.466 37.436 38.000 -0.163 0.000 1.044 246 I HN 0.364 nan 8.210 nan 0.000 0.408 247 C N 0.325 119.661 119.300 0.061 0.000 2.440 247 C HA -0.132 4.328 4.460 0.001 0.000 0.278 247 C C 2.815 177.832 174.990 0.044 0.000 1.295 247 C CA 0.791 59.824 59.018 0.025 0.000 1.738 247 C CB -0.835 26.872 27.740 -0.055 0.000 1.987 247 C HN 0.452 nan 8.230 nan 0.000 0.492 248 K N 1.065 121.498 120.400 0.056 0.000 2.001 248 K HA -0.064 4.256 4.320 0.001 0.000 0.208 248 K C 1.789 178.418 176.600 0.048 0.000 1.048 248 K CA 1.589 57.903 56.287 0.046 0.000 0.932 248 K CB -0.441 32.088 32.500 0.048 0.000 0.715 248 K HN 0.394 nan 8.250 nan 0.000 0.437 249 L N 0.022 121.300 121.223 0.092 0.000 2.217 249 L HA 0.019 4.359 4.340 0.001 0.000 0.211 249 L C 2.436 179.270 176.870 -0.059 0.000 1.107 249 L CA 1.040 55.886 54.840 0.011 0.000 0.783 249 L CB -0.564 41.512 42.059 0.028 0.000 0.919 249 L HN 0.511 nan 8.230 nan 0.000 0.442 250 G N -0.097 108.731 108.800 0.047 0.000 2.421 250 G HA2 -0.297 3.663 3.960 0.001 0.000 0.216 250 G HA3 -0.297 3.663 3.960 0.001 0.000 0.216 250 G C 1.652 176.551 174.900 -0.002 0.000 1.171 250 G CA 0.761 45.879 45.100 0.029 0.000 0.775 250 G HN 0.260 nan 8.290 nan 0.000 0.543 251 K N 0.196 120.600 120.400 0.006 0.000 2.026 251 K HA -0.121 4.200 4.320 0.001 0.000 0.208 251 K C 1.875 178.465 176.600 -0.016 0.000 1.048 251 K CA 1.608 57.892 56.287 -0.006 0.000 0.929 251 K CB -0.116 32.382 32.500 -0.004 0.000 0.713 251 K HN 0.107 nan 8.250 nan 0.000 0.439 252 D N -0.081 120.307 120.400 -0.021 0.000 2.269 252 D HA -0.078 4.562 4.640 0.001 0.000 0.208 252 D C 1.463 177.737 176.300 -0.044 0.000 0.963 252 D CA 1.170 55.153 54.000 -0.028 0.000 0.864 252 D CB 0.190 40.974 40.800 -0.026 0.000 0.936 252 D HN 0.302 nan 8.370 nan 0.000 0.505 253 S N -0.744 114.917 115.700 -0.065 0.000 2.568 253 S HA 0.081 4.551 4.470 0.001 0.000 0.232 253 S C 0.220 174.787 174.600 -0.055 0.000 0.975 253 S CA -0.483 57.670 58.200 -0.077 0.000 0.949 253 S CB -0.506 62.612 63.200 -0.136 0.000 0.829 253 S HN 0.148 nan 8.310 nan 0.000 0.479 254 N N 0.798 119.477 118.700 -0.035 0.000 2.727 254 N HA -0.142 4.599 4.740 0.001 0.000 0.249 254 N C -0.056 175.446 175.510 -0.014 0.000 1.048 254 N CA 0.743 53.782 53.050 -0.019 0.000 0.714 254 N CB -1.538 36.939 38.487 -0.016 0.000 0.959 254 N HN 0.395 nan 8.380 nan 0.000 0.544 255 S N -0.674 115.018 115.700 -0.014 0.000 2.629 255 S HA 0.258 4.729 4.470 0.001 0.000 0.236 255 S C 1.504 176.129 174.600 0.042 0.000 1.010 255 S CA -0.492 57.709 58.200 0.003 0.000 0.981 255 S CB 0.509 63.690 63.200 -0.032 0.000 0.919 255 S HN 0.279 nan 8.310 nan 0.000 0.514 256 L N 1.271 122.516 121.223 0.037 0.000 2.083 256 L HA -0.126 4.214 4.340 0.001 0.000 0.209 256 L C 1.974 178.896 176.870 0.087 0.000 1.083 256 L CA 1.112 55.982 54.840 0.051 0.000 0.752 256 L CB -0.410 41.659 42.059 0.016 0.000 0.899 256 L HN 0.209 nan 8.230 nan 0.000 0.433 257 D N 0.099 120.547 120.400 0.079 0.000 2.117 257 D HA -0.165 4.476 4.640 0.001 0.000 0.198 257 D C 2.221 178.587 176.300 0.110 0.000 0.982 257 D CA 1.156 55.223 54.000 0.112 0.000 0.828 257 D CB 0.019 40.866 40.800 0.078 0.000 0.967 257 D HN 0.294 nan 8.370 nan 0.000 0.464 258 I N 0.833 121.452 120.570 0.080 0.000 2.208 258 I HA -0.253 3.918 4.170 0.001 0.000 0.245 258 I C 2.243 178.424 176.117 0.106 0.000 1.097 258 I CA 0.866 62.212 61.300 0.075 0.000 1.363 258 I CB 0.087 38.122 38.000 0.058 0.000 1.051 258 I HN -0.071 nan 8.210 nan 0.000 0.413 259 I N -0.224 120.427 120.570 0.135 0.000 2.179 259 I HA -0.390 3.780 4.170 0.001 0.000 0.242 259 I C 2.575 178.808 176.117 0.193 0.000 1.088 259 I CA 1.749 63.148 61.300 0.166 0.000 1.357 259 I CB -0.755 37.348 38.000 0.172 0.000 1.051 259 I HN 0.381 nan 8.210 nan 0.000 0.409 260 H N 1.051 120.165 119.070 0.073 0.000 2.321 260 H HA -0.171 4.385 4.556 0.001 0.000 0.300 260 H C 2.290 177.692 175.328 0.123 0.000 1.087 260 H CA 1.385 57.486 56.048 0.088 0.000 1.319 260 H CB 0.255 30.047 29.762 0.050 0.000 1.379 260 H HN 0.347 nan 8.280 nan 0.000 0.501 261 A N 1.139 123.948 122.820 -0.017 0.000 1.908 261 A HA -0.196 4.124 4.320 0.001 0.000 0.218 261 A C 2.254 179.819 177.584 -0.032 0.000 1.181 261 A CA 1.830 53.811 52.037 -0.093 0.000 0.627 261 A CB -0.492 18.488 19.000 -0.033 0.000 0.818 261 A HN 0.632 nan 8.150 nan 0.000 0.445 262 E N -1.590 118.635 120.200 0.043 0.000 2.072 262 E HA -0.144 4.206 4.350 0.001 0.000 0.191 262 E C 1.788 178.427 176.600 0.064 0.000 0.985 262 E CA 1.105 57.534 56.400 0.049 0.000 0.801 262 E CB -0.272 29.475 29.700 0.079 0.000 0.750 262 E HN 0.652 nan 8.360 nan 0.000 0.452 263 F N 2.356 122.284 119.950 -0.036 0.000 2.095 263 F HA -0.266 4.261 4.527 0.001 0.000 0.298 263 F C 2.359 178.100 175.800 -0.099 0.000 1.104 263 F CA 1.555 59.523 58.000 -0.054 0.000 1.232 263 F CB -0.049 38.945 39.000 -0.011 0.000 0.987 263 F HN -0.069 nan 8.300 nan 0.000 0.475 264 Q N 0.311 120.077 119.800 -0.057 0.000 2.084 264 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 264 Q C 2.534 178.413 176.000 -0.201 0.000 0.978 264 Q CA 1.629 57.325 55.803 -0.180 0.000 0.844 264 Q CB -1.172 27.463 28.738 -0.171 0.000 0.898 264 Q HN 0.539 nan 8.270 nan 0.000 0.426 265 A N 0.633 123.367 122.820 -0.142 0.000 1.898 265 A HA -0.133 4.187 4.320 0.001 0.000 0.216 265 A C 2.479 179.977 177.584 -0.143 0.000 1.181 265 A CA 1.721 53.688 52.037 -0.116 0.000 0.620 265 A CB -0.519 18.438 19.000 -0.073 0.000 0.819 265 A HN 0.329 nan 8.150 nan 0.000 0.442 266 S N 0.093 115.690 115.700 -0.172 0.000 2.370 266 S HA -0.131 4.339 4.470 0.001 0.000 0.226 266 S C 1.825 176.277 174.600 -0.247 0.000 1.033 266 S CA 1.532 59.619 58.200 -0.188 0.000 1.011 266 S CB -0.497 62.589 63.200 -0.190 0.000 0.852 266 S HN 0.511 nan 8.310 nan 0.000 0.457 267 L N 1.072 122.070 121.223 -0.374 0.000 2.017 267 L HA -0.134 4.206 4.340 0.001 0.000 0.208 267 L C 2.841 179.592 176.870 -0.199 0.000 1.073 267 L CA 1.272 55.904 54.840 -0.347 0.000 0.745 267 L CB -0.787 40.975 42.059 -0.495 0.000 0.894 267 L HN 0.336 nan 8.230 nan 0.000 0.432 268 A N 0.087 122.806 122.820 -0.168 0.000 1.972 268 A HA -0.214 4.106 4.320 0.001 0.000 0.219 268 A C 2.051 179.583 177.584 -0.088 0.000 1.169 268 A CA 1.622 53.596 52.037 -0.106 0.000 0.635 268 A CB -0.438 18.508 19.000 -0.089 0.000 0.810 268 A HN 0.490 nan 8.150 nan 0.000 0.446 269 E N -1.652 118.490 120.200 -0.096 0.000 2.418 269 E HA 0.218 4.569 4.350 0.001 0.000 0.197 269 E C 1.152 177.708 176.600 -0.073 0.000 1.026 269 E CA 0.396 56.751 56.400 -0.075 0.000 0.862 269 E CB -0.129 29.528 29.700 -0.072 0.000 0.799 269 E HN 0.774 nan 8.360 nan 0.000 0.518 270 G N 1.558 110.304 108.800 -0.089 0.000 2.148 270 G HA2 -0.184 3.777 3.960 0.001 0.000 0.203 270 G HA3 -0.184 3.777 3.960 0.001 0.000 0.203 270 G C -0.433 174.414 174.900 -0.088 0.000 0.993 270 G CA -0.187 44.866 45.100 -0.078 0.000 0.661 270 G HN 0.148 nan 8.290 nan 0.000 0.518 271 D N 1.476 121.809 120.400 -0.112 0.000 2.414 271 D HA 0.469 5.109 4.640 0.001 0.000 0.242 271 D C 1.348 177.568 176.300 -0.135 0.000 1.129 271 D CA 0.754 54.684 54.000 -0.116 0.000 0.885 271 D CB 1.215 41.937 40.800 -0.131 0.000 1.198 271 D HN 0.582 nan 8.370 nan 0.000 0.437 272 S N 2.395 118.024 115.700 -0.119 0.000 2.566 272 S HA 0.073 4.544 4.470 0.001 0.000 0.280 272 S C -1.565 172.942 174.600 -0.154 0.000 1.343 272 S CA -0.907 57.216 58.200 -0.129 0.000 1.036 272 S CB 1.094 64.211 63.200 -0.138 0.000 0.866 272 S HN 0.303 nan 8.310 nan 0.000 0.526 273 P HA -0.146 nan 4.420 nan 0.000 0.218 273 P C 1.103 178.377 177.300 -0.043 0.000 1.149 273 P CA 1.266 64.329 63.100 -0.062 0.000 0.817 273 P CB 0.024 31.778 31.700 0.089 0.000 0.785 274 Q N -0.415 119.234 119.800 -0.252 0.000 2.050 274 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 274 Q C 2.584 178.460 176.000 -0.206 0.000 0.980 274 Q CA 1.818 57.301 55.803 -0.535 0.000 0.840 274 Q CB -1.652 26.394 28.738 -1.154 0.000 0.898 274 Q HN 0.285 nan 8.270 nan 0.000 0.424 275 C N 0.214 119.421 119.300 -0.154 0.000 2.425 275 C HA -0.005 4.456 4.460 0.001 0.000 0.277 275 C C 2.716 177.692 174.990 -0.023 0.000 1.280 275 C CA 0.813 59.793 59.018 -0.064 0.000 1.744 275 C CB -1.183 26.510 27.740 -0.078 0.000 1.989 275 C HN 0.582 nan 8.230 nan 0.000 0.491 276 A N 0.700 123.496 122.820 -0.040 0.000 1.908 276 A HA -0.078 4.243 4.320 0.001 0.000 0.218 276 A C 2.213 179.880 177.584 0.138 0.000 1.181 276 A CA 1.972 54.010 52.037 0.001 0.000 0.627 276 A CB -0.734 18.165 19.000 -0.168 0.000 0.818 276 A HN 0.683 nan 8.150 nan 0.000 0.445 277 L N -0.811 120.519 121.223 0.178 0.000 2.046 277 L HA -0.187 4.154 4.340 0.001 0.000 0.208 277 L C 2.509 179.404 176.870 0.042 0.000 1.077 277 L CA 1.355 56.269 54.840 0.124 0.000 0.747 277 L CB -0.613 41.543 42.059 0.162 0.000 0.896 277 L HN 0.357 nan 8.230 nan 0.000 0.432 278 I N -0.694 119.922 120.570 0.076 0.000 2.163 278 I HA -0.295 3.875 4.170 0.001 0.000 0.243 278 I C 2.795 178.920 176.117 0.013 0.000 1.085 278 I CA 1.099 62.424 61.300 0.043 0.000 1.347 278 I CB -0.343 37.700 38.000 0.070 0.000 1.044 278 I HN 0.334 nan 8.210 nan 0.000 0.408 279 Q N 0.432 120.245 119.800 0.022 0.000 2.096 279 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 279 Q C 2.365 178.385 176.000 0.034 0.000 0.982 279 Q CA 1.764 57.581 55.803 0.023 0.000 0.850 279 Q CB -0.443 28.305 28.738 0.017 0.000 0.901 279 Q HN 0.565 nan 8.270 nan 0.000 0.422 280 I N 0.853 121.441 120.570 0.030 0.000 2.151 280 I HA -0.328 3.843 4.170 0.001 0.000 0.243 280 I C 2.512 178.633 176.117 0.008 0.000 1.080 280 I CA 1.896 63.215 61.300 0.033 0.000 1.339 280 I CB -0.623 37.373 38.000 -0.007 0.000 1.039 280 I HN 0.317 nan 8.210 nan 0.000 0.409 281 T N -1.318 113.148 114.554 -0.147 0.000 2.881 281 T HA -0.135 4.216 4.350 0.001 0.000 0.270 281 T C 1.778 176.535 174.700 0.094 0.000 1.068 281 T CA 0.843 62.872 62.100 -0.119 0.000 1.131 281 T CB -0.152 68.607 68.868 -0.182 0.000 0.871 281 T HN 0.173 nan 8.240 nan 0.000 0.479 282 K N 0.975 121.414 120.400 0.064 0.000 2.243 282 K HA 0.185 4.506 4.320 0.001 0.000 0.201 282 K C 2.390 179.045 176.600 0.093 0.000 1.051 282 K CA 0.638 56.970 56.287 0.075 0.000 0.970 282 K CB -0.057 32.470 32.500 0.046 0.000 0.755 282 K HN 0.467 nan 8.250 nan 0.000 0.465 283 R N 0.246 120.810 120.500 0.107 0.000 2.195 283 R HA 0.159 4.499 4.340 0.001 0.000 0.197 283 R C 0.340 176.712 176.300 0.120 0.000 0.990 283 R CA 0.001 56.157 56.100 0.095 0.000 1.048 283 R CB 0.502 30.845 30.300 0.073 0.000 0.997 283 R HN -0.157 nan 8.270 nan 0.000 0.502 284 V N 3.486 123.520 119.914 0.201 0.000 2.461 284 V HA 0.098 4.218 4.120 0.001 0.000 0.275 284 V C -1.617 174.542 176.094 0.108 0.000 1.047 284 V CA -1.280 61.131 62.300 0.185 0.000 0.955 284 V CB 1.505 33.510 31.823 0.305 0.000 0.988 284 V HN 0.012 nan 8.190 nan 0.000 0.471 285 P HA -0.169 nan 4.420 nan 0.000 0.217 285 P C 1.701 178.933 177.300 -0.113 0.000 1.148 285 P CA 0.876 63.960 63.100 -0.027 0.000 0.828 285 P CB 0.184 31.864 31.700 -0.032 0.000 0.783 286 I N -1.646 118.754 120.570 -0.283 0.000 2.423 286 I HA -0.196 3.974 4.170 0.001 0.000 0.254 286 I C 1.391 177.216 176.117 -0.487 0.000 1.151 286 I CA 1.424 62.456 61.300 -0.448 0.000 1.421 286 I CB -0.734 36.898 38.000 -0.613 0.000 1.079 286 I HN -0.191 nan 8.210 nan 0.000 0.431 287 F N -0.020 119.940 119.950 0.017 0.000 2.743 287 F HA 0.173 4.700 4.527 0.000 0.000 0.297 287 F C 1.450 177.265 175.800 0.024 0.000 1.131 287 F CA -0.029 57.984 58.000 0.021 0.000 1.426 287 F CB -1.030 37.985 39.000 0.025 0.000 1.116 287 F HN 0.087 nan 8.300 nan 0.000 0.583 288 Q N 1.675 121.552 119.800 0.129 0.000 2.271 288 Q HA -0.011 4.329 4.340 0.001 0.000 0.273 288 Q C -0.213 175.827 176.000 0.067 0.000 1.051 288 Q CA 0.099 55.958 55.803 0.093 0.000 0.901 288 Q CB 0.130 28.902 28.738 0.057 0.000 1.174 288 Q HN 0.255 nan 8.270 nan 0.000 0.385 289 D N 1.415 121.861 120.400 0.076 0.000 2.882 289 D HA -0.221 4.420 4.640 0.001 0.000 0.229 289 D C -0.780 175.556 176.300 0.060 0.000 1.167 289 D CA 1.284 55.321 54.000 0.062 0.000 0.759 289 D CB -1.311 39.512 40.800 0.038 0.000 1.088 289 D HN 0.672 nan 8.370 nan 0.000 0.425 290 A N -0.091 122.781 122.820 0.087 0.000 2.409 290 A HA 0.604 4.925 4.320 0.001 0.000 0.262 290 A C 0.878 178.507 177.584 0.075 0.000 1.113 290 A CA 0.295 52.379 52.037 0.078 0.000 0.790 290 A CB 0.700 19.775 19.000 0.124 0.000 1.046 290 A HN 0.428 nan 8.150 nan 0.000 0.496 291 A N 4.959 127.803 122.820 0.040 0.000 2.488 291 A HA 0.551 4.872 4.320 0.001 0.000 0.249 291 A C -2.149 175.456 177.584 0.035 0.000 1.083 291 A CA -1.079 50.970 52.037 0.021 0.000 0.768 291 A CB -0.478 18.521 19.000 -0.001 0.000 1.017 291 A HN 0.652 nan 8.150 nan 0.000 0.496 292 P HA 0.298 nan 4.420 nan 0.000 0.275 292 P C -2.554 174.735 177.300 -0.018 0.000 1.228 292 P CA -1.276 61.839 63.100 0.025 0.000 0.786 292 P CB -0.042 31.677 31.700 0.032 0.000 0.927 293 P HA 0.087 nan 4.420 nan 0.000 0.272 293 P C -0.711 176.527 177.300 -0.103 0.000 1.230 293 P CA -0.013 63.062 63.100 -0.041 0.000 0.788 293 P CB 0.519 32.203 31.700 -0.025 0.000 0.949 294 V N 3.427 123.285 119.914 -0.093 0.000 2.394 294 V HA 0.322 4.442 4.120 0.001 0.000 0.282 294 V C 0.573 176.546 176.094 -0.202 0.000 1.031 294 V CA -0.465 61.722 62.300 -0.189 0.000 0.881 294 V CB 0.920 32.628 31.823 -0.191 0.000 0.982 294 V HN 0.364 nan 8.190 nan 0.000 0.451 295 I N 4.523 124.940 120.570 -0.255 0.000 2.355 295 I HA 0.387 4.558 4.170 0.001 0.000 0.288 295 I C -0.618 175.459 176.117 -0.068 0.000 0.999 295 I CA -0.578 60.672 61.300 -0.082 0.000 1.163 295 I CB 1.219 39.205 38.000 -0.024 0.000 1.316 295 I HN 0.634 nan 8.210 nan 0.000 0.454 296 H N 6.854 125.984 119.070 0.101 0.000 2.652 296 H HA 0.507 5.063 4.556 0.001 0.000 0.298 296 H C -0.176 175.213 175.328 0.101 0.000 1.076 296 H CA -0.304 55.800 56.048 0.094 0.000 1.360 296 H CB 0.619 30.414 29.762 0.055 0.000 1.421 296 H HN 0.473 nan 8.280 nan 0.000 0.464 297 I N -0.811 119.865 120.570 0.176 0.000 2.846 297 I HA 0.494 4.664 4.170 0.001 0.000 0.307 297 I C 1.206 177.369 176.117 0.076 0.000 1.053 297 I CA -1.313 60.054 61.300 0.112 0.000 1.050 297 I CB 2.665 40.704 38.000 0.066 0.000 1.239 297 I HN 0.403 nan 8.210 nan 0.000 0.439 298 R N 2.068 122.595 120.500 0.045 0.000 2.055 298 R HA 0.024 4.364 4.340 0.001 0.000 0.228 298 R C 0.571 176.880 176.300 0.016 0.000 1.143 298 R CA 1.786 57.905 56.100 0.031 0.000 0.945 298 R CB 0.036 30.348 30.300 0.020 0.000 0.841 298 R HN 0.947 nan 8.270 nan 0.000 0.429 299 S N -2.084 113.612 115.700 -0.006 0.000 2.685 299 S HA 0.277 4.748 4.470 0.001 0.000 0.282 299 S C 0.357 174.923 174.600 -0.057 0.000 1.159 299 S CA -1.006 57.181 58.200 -0.021 0.000 0.833 299 S CB 1.742 64.932 63.200 -0.018 0.000 1.151 299 S HN 0.293 nan 8.310 nan 0.000 0.485 300 R N 0.162 120.627 120.500 -0.058 0.000 2.105 300 R HA -0.054 4.286 4.340 0.001 0.000 0.239 300 R C 2.086 178.315 176.300 -0.118 0.000 1.135 300 R CA 1.863 57.906 56.100 -0.094 0.000 0.967 300 R CB -1.261 29.003 30.300 -0.061 0.000 0.861 300 R HN 0.885 nan 8.270 nan 0.000 0.442 301 G N 0.295 109.047 108.800 -0.079 0.000 2.501 301 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 301 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 301 G C 0.765 175.613 174.900 -0.086 0.000 1.114 301 G CA 0.824 45.881 45.100 -0.072 0.000 0.757 301 G HN 0.373 nan 8.290 nan 0.000 0.559 302 D N 0.235 120.574 120.400 -0.102 0.000 2.348 302 D HA 0.024 4.665 4.640 0.001 0.000 0.216 302 D C 1.063 177.252 176.300 -0.186 0.000 0.970 302 D CA 0.172 54.110 54.000 -0.104 0.000 0.889 302 D CB 0.321 41.079 40.800 -0.069 0.000 0.912 302 D HN 0.308 nan 8.370 nan 0.000 0.524 303 I N 2.283 122.671 120.570 -0.303 0.000 2.496 303 I HA 0.088 4.259 4.170 0.001 0.000 0.285 303 I C -2.062 173.920 176.117 -0.224 0.000 1.080 303 I CA -1.850 59.178 61.300 -0.454 0.000 1.404 303 I CB 0.728 38.327 38.000 -0.669 0.000 1.403 303 I HN -0.354 nan 8.210 nan 0.000 0.539 304 P HA -0.005 nan 4.420 nan 0.000 0.264 304 P C 0.560 177.806 177.300 -0.091 0.000 1.183 304 P CA -0.038 63.016 63.100 -0.077 0.000 0.763 304 P CB 0.512 32.187 31.700 -0.042 0.000 0.807 305 R N 3.693 124.148 120.500 -0.075 0.000 2.119 305 R HA -0.251 4.089 4.340 0.001 0.000 0.246 305 R C 1.735 177.971 176.300 -0.108 0.000 1.146 305 R CA 2.194 58.246 56.100 -0.081 0.000 0.962 305 R CB -0.784 29.482 30.300 -0.057 0.000 0.863 305 R HN 0.565 nan 8.270 nan 0.000 0.442 306 A N -0.796 121.929 122.820 -0.158 0.000 2.168 306 A HA -0.065 4.255 4.320 0.001 0.000 0.215 306 A C 1.936 179.472 177.584 -0.080 0.000 1.152 306 A CA 1.014 52.958 52.037 -0.155 0.000 0.716 306 A CB -0.309 18.542 19.000 -0.249 0.000 0.794 306 A HN 0.551 nan 8.150 nan 0.000 0.465 307 C N -0.517 118.746 119.300 -0.061 0.000 2.697 307 C HA 0.099 4.559 4.460 0.001 0.000 0.267 307 C C 2.345 177.320 174.990 -0.026 0.000 1.278 307 C CA 0.051 59.056 59.018 -0.021 0.000 1.708 307 C CB -0.727 27.028 27.740 0.025 0.000 1.860 307 C HN 0.578 nan 8.230 nan 0.000 0.589 308 Q N 0.927 120.697 119.800 -0.049 0.000 2.297 308 Q HA -0.042 4.299 4.340 0.001 0.000 0.204 308 Q C 1.697 177.682 176.000 -0.026 0.000 0.962 308 Q CA 0.937 56.712 55.803 -0.047 0.000 0.879 308 Q CB -0.083 28.621 28.738 -0.056 0.000 0.947 308 Q HN 0.641 nan 8.270 nan 0.000 0.462 309 K N -0.107 120.279 120.400 -0.025 0.000 2.444 309 K HA 0.115 4.435 4.320 0.001 0.000 0.193 309 K C 0.828 177.419 176.600 -0.015 0.000 1.024 309 K CA 0.029 56.306 56.287 -0.017 0.000 1.077 309 K CB 0.539 33.028 32.500 -0.019 0.000 0.833 309 K HN -0.099 nan 8.250 nan 0.000 0.517 310 S N 0.554 116.246 115.700 -0.014 0.000 2.602 310 S HA 0.243 4.714 4.470 0.001 0.000 0.240 310 S C -0.037 174.568 174.600 0.009 0.000 0.992 310 S CA -0.362 57.822 58.200 -0.026 0.000 0.971 310 S CB 0.308 63.477 63.200 -0.053 0.000 0.855 310 S HN 0.105 nan 8.310 nan 0.000 0.481 311 L N 1.959 123.207 121.223 0.042 0.000 2.334 311 L HA 0.829 5.170 4.340 0.001 0.000 0.277 311 L C 0.094 177.029 176.870 0.107 0.000 1.075 311 L CA -0.482 54.417 54.840 0.100 0.000 0.804 311 L CB 1.279 43.393 42.059 0.092 0.000 1.174 311 L HN 0.164 nan 8.230 nan 0.000 0.438 312 A N 3.260 126.194 122.820 0.189 0.000 2.606 312 A HA 0.802 5.122 4.320 0.001 0.000 0.293 312 A C -2.832 174.894 177.584 0.237 0.000 1.082 312 A CA -1.461 50.706 52.037 0.217 0.000 0.685 312 A CB 1.413 20.572 19.000 0.265 0.000 1.284 312 A HN 0.421 nan 8.150 nan 0.000 0.408 313 P HA 0.239 nan 4.420 nan 0.000 0.265 313 P C -0.437 176.846 177.300 -0.027 0.000 1.193 313 P CA 0.034 63.174 63.100 0.066 0.000 0.765 313 P CB 0.470 32.200 31.700 0.050 0.000 0.823 314 V N 6.278 126.100 119.914 -0.153 0.000 2.508 314 V HA 0.172 4.293 4.120 0.001 0.000 0.281 314 V C -1.163 174.686 176.094 -0.407 0.000 1.041 314 V CA -0.945 61.104 62.300 -0.419 0.000 1.016 314 V CB 0.172 31.819 31.823 -0.293 0.000 0.984 314 V HN 0.658 nan 8.190 nan 0.000 0.478 315 P HA 0.381 nan 4.420 nan 0.000 0.277 315 P C -2.783 174.338 177.300 -0.297 0.000 1.271 315 P CA -1.840 61.046 63.100 -0.357 0.000 0.795 315 P CB -0.016 31.461 31.700 -0.372 0.000 1.101 316 P HA 0.010 nan 4.420 nan 0.000 0.271 316 P C -0.023 177.188 177.300 -0.149 0.000 1.226 316 P CA 0.374 63.391 63.100 -0.137 0.000 0.765 316 P CB 0.219 31.870 31.700 -0.082 0.000 0.835 317 S N 2.552 118.167 115.700 -0.143 0.000 3.667 317 S HA -0.077 4.393 4.470 0.001 0.000 0.405 317 S C -1.925 172.581 174.600 -0.156 0.000 0.913 317 S CA -0.455 57.674 58.200 -0.118 0.000 1.288 317 S CB -1.216 61.945 63.200 -0.065 0.000 0.905 317 S HN 0.450 nan 8.310 nan 0.000 0.550 318 P HA 0.280 nan 4.420 nan 0.000 0.269 318 P C -0.536 176.741 177.300 -0.037 0.000 1.209 318 P CA 0.125 63.018 63.100 -0.345 0.000 0.776 318 P CB 0.517 31.878 31.700 -0.566 0.000 0.876 319 K N 2.661 123.153 120.400 0.153 0.000 2.378 319 K HA 0.351 4.671 4.320 0.001 0.000 0.252 319 K C 1.286 178.027 176.600 0.235 0.000 0.931 319 K CA -0.932 55.458 56.287 0.171 0.000 0.794 319 K CB 2.081 34.671 32.500 0.150 0.000 1.181 319 K HN 0.314 nan 8.250 nan 0.000 0.425 320 I N 1.131 121.806 120.570 0.175 0.000 2.286 320 I HA -0.287 3.884 4.170 0.001 0.000 0.248 320 I C 1.570 177.745 176.117 0.098 0.000 1.115 320 I CA 1.500 62.887 61.300 0.145 0.000 1.392 320 I CB -0.093 38.003 38.000 0.160 0.000 1.065 320 I HN 0.646 nan 8.210 nan 0.000 0.418 321 D N 1.024 121.495 120.400 0.119 0.000 2.378 321 D HA -0.159 4.481 4.640 0.001 0.000 0.227 321 D C 1.593 177.929 176.300 0.061 0.000 1.012 321 D CA 0.650 54.700 54.000 0.083 0.000 0.905 321 D CB -0.373 40.491 40.800 0.107 0.000 0.895 321 D HN 0.352 nan 8.370 nan 0.000 0.532 322 R N -0.524 120.028 120.500 0.087 0.000 2.427 322 R HA 0.341 4.682 4.340 0.001 0.000 0.262 322 R C 0.992 177.227 176.300 -0.108 0.000 0.943 322 R CA 0.347 56.481 56.100 0.057 0.000 1.081 322 R CB 0.586 30.991 30.300 0.175 0.000 1.166 322 R HN 0.257 nan 8.270 nan 0.000 0.534 323 G N 0.448 109.170 108.800 -0.130 0.000 2.157 323 G HA2 -0.232 3.728 3.960 0.001 0.000 0.239 323 G HA3 -0.232 3.728 3.960 0.001 0.000 0.239 323 G C -0.477 174.177 174.900 -0.410 0.000 0.982 323 G CA -0.475 44.451 45.100 -0.290 0.000 0.650 323 G HN 0.343 nan 8.290 nan 0.000 0.527 324 W N 0.920 122.191 121.300 -0.049 0.000 2.422 324 W HA 0.552 5.213 4.660 0.002 0.000 0.349 324 W C 1.330 177.800 176.519 -0.081 0.000 1.062 324 W CA -0.648 56.660 57.345 -0.062 0.000 1.497 324 W CB 0.841 30.274 29.460 -0.045 0.000 1.407 324 W HN -0.022 nan 8.180 nan 0.000 0.393 325 V N 2.668 122.603 119.914 0.036 0.000 2.323 325 V HA -0.189 3.931 4.120 0.001 0.000 0.244 325 V C 1.108 177.175 176.094 -0.044 0.000 1.041 325 V CA 1.472 63.747 62.300 -0.042 0.000 1.025 325 V CB -0.774 30.977 31.823 -0.120 0.000 0.656 325 V HN 0.733 nan 8.190 nan 0.000 0.451 326 C N -3.065 116.184 119.300 -0.084 0.000 3.295 326 C HA 0.776 5.236 4.460 0.001 0.000 0.341 326 C C -0.941 173.905 174.990 -0.240 0.000 1.418 326 C CA -0.998 57.893 59.018 -0.212 0.000 1.240 326 C CB 1.261 28.760 27.740 -0.402 0.000 1.562 326 C HN -0.048 nan 8.230 nan 0.000 0.457 327 V N 1.286 121.017 119.914 -0.305 0.000 2.487 327 V HA 0.536 4.657 4.120 0.001 0.000 0.298 327 V C -0.800 175.090 176.094 -0.341 0.000 1.028 327 V CA -0.034 62.122 62.300 -0.240 0.000 0.860 327 V CB 1.417 33.147 31.823 -0.155 0.000 0.991 327 V HN 0.755 nan 8.190 nan 0.000 0.427 328 F N 3.081 123.003 119.950 -0.047 0.000 2.410 328 F HA 0.526 5.052 4.527 -0.001 0.000 0.349 328 F C 0.413 176.154 175.800 -0.098 0.000 1.117 328 F CA -0.184 57.775 58.000 -0.070 0.000 1.104 328 F CB 1.439 40.422 39.000 -0.028 0.000 1.122 328 F HN 0.433 nan 8.300 nan 0.000 0.483 329 Q N 3.823 123.629 119.800 0.010 0.000 2.348 329 Q HA 0.484 4.825 4.340 0.001 0.000 0.265 329 Q C -1.339 174.694 176.000 0.054 0.000 0.998 329 Q CA -0.851 54.933 55.803 -0.032 0.000 0.831 329 Q CB 1.056 29.680 28.738 -0.190 0.000 1.251 329 Q HN 0.580 nan 8.270 nan 0.000 0.456 330 L N 2.861 124.123 121.223 0.064 0.000 2.453 330 L HA 0.126 4.466 4.340 0.001 0.000 0.261 330 L C 1.491 178.405 176.870 0.073 0.000 1.179 330 L CA 0.555 55.433 54.840 0.062 0.000 0.813 330 L CB 0.713 42.795 42.059 0.039 0.000 1.110 330 L HN 0.790 nan 8.230 nan 0.000 0.466 331 Q N 0.366 120.205 119.800 0.065 0.000 2.135 331 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 331 Q C 1.024 177.051 176.000 0.045 0.000 0.981 331 Q CA 1.819 57.658 55.803 0.060 0.000 0.856 331 Q CB 0.124 28.888 28.738 0.044 0.000 0.902 331 Q HN 0.876 nan 8.270 nan 0.000 0.425 332 D N -2.224 118.197 120.400 0.035 0.000 2.348 332 D HA -0.017 4.623 4.640 0.001 0.000 0.216 332 D C 1.156 177.473 176.300 0.028 0.000 0.970 332 D CA 1.151 55.167 54.000 0.026 0.000 0.889 332 D CB 0.071 40.883 40.800 0.019 0.000 0.912 332 D HN 0.412 nan 8.370 nan 0.000 0.524 333 G N -0.584 108.239 108.800 0.038 0.000 2.316 333 G HA2 -0.250 3.710 3.960 0.001 0.000 0.203 333 G HA3 -0.250 3.710 3.960 0.001 0.000 0.203 333 G C 0.218 175.135 174.900 0.029 0.000 0.999 333 G CA -0.156 44.966 45.100 0.036 0.000 0.649 333 G HN 0.421 nan 8.290 nan 0.000 0.489 334 K N 1.827 122.243 120.400 0.025 0.000 2.319 334 K HA 0.524 4.844 4.320 0.001 0.000 0.265 334 K C 0.678 177.293 176.600 0.026 0.000 1.000 334 K CA 0.922 57.222 56.287 0.021 0.000 0.943 334 K CB 0.710 33.222 32.500 0.020 0.000 0.950 334 K HN 0.427 nan 8.250 nan 0.000 0.485 335 T N -0.541 114.025 114.554 0.019 0.000 2.908 335 T HA 0.682 5.033 4.350 0.001 0.000 0.290 335 T C -0.630 174.099 174.700 0.050 0.000 1.034 335 T CA -1.067 61.048 62.100 0.025 0.000 1.010 335 T CB 0.728 69.586 68.868 -0.016 0.000 1.068 335 T HN 0.277 nan 8.240 nan 0.000 0.481 336 L N 1.532 122.816 121.223 0.103 0.000 2.409 336 L HA 0.690 5.030 4.340 0.001 0.000 0.272 336 L C 0.593 177.582 176.870 0.197 0.000 0.980 336 L CA -1.067 53.864 54.840 0.152 0.000 0.826 336 L CB 2.243 44.406 42.059 0.174 0.000 1.268 336 L HN 1.025 nan 8.230 nan 0.000 0.407 337 G N 2.370 111.300 108.800 0.217 0.000 2.372 337 G HA2 0.489 4.450 3.960 0.001 0.000 0.283 337 G HA3 0.489 4.450 3.960 0.001 0.000 0.283 337 G C -1.027 174.093 174.900 0.367 0.000 1.177 337 G CA -0.417 44.880 45.100 0.329 0.000 0.842 337 G HN 0.374 nan 8.290 nan 0.000 0.503 338 L N 1.752 123.121 121.223 0.243 0.000 2.281 338 L HA 0.612 4.952 4.340 0.001 0.000 0.285 338 L C -0.023 176.846 176.870 -0.001 0.000 1.074 338 L CA -0.719 54.202 54.840 0.136 0.000 0.817 338 L CB 1.100 43.202 42.059 0.072 0.000 1.168 338 L HN 0.382 nan 8.230 nan 0.000 0.434 339 K N 5.817 126.119 120.400 -0.163 0.000 2.345 339 K HA 0.677 4.998 4.320 0.001 0.000 0.255 339 K C -0.852 175.521 176.600 -0.378 0.000 0.934 339 K CA -0.548 55.452 56.287 -0.479 0.000 0.801 339 K CB 0.979 33.075 32.500 -0.673 0.000 1.137 339 K HN 0.608 nan 8.250 nan 0.000 0.424 340 I N 0.000 120.321 120.570 -0.415 0.000 2.984 340 I HA 0.000 4.170 4.170 0.001 0.000 0.288 340 I CA 0.000 61.114 61.300 -0.309 0.000 1.566 340 I CB 0.000 37.781 38.000 -0.365 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494