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 3fke_1_B DATA FIRST_RESID 214 DATA SEQUENCE MGKPDISAKD LRNIMYDHLP GFGTAFHQLV QVICKLGKDS NSLDIIHAEF DATA SEQUENCE QASLAEGDSP QCALIQITKR VPIFQDAAPP VIHIRSRGDI PRACQKSLRP DATA SEQUENCE VPPSPKIDRG WVCVFQLQDG KTLGLKI 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 214 M HA 0.000 nan 4.480 nan 0.000 0.227 214 M C 0.000 176.300 176.300 -0.000 0.000 1.140 214 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 214 M CB 0.000 32.600 32.600 0.000 0.000 1.302 215 G N 1.845 110.644 108.800 -0.001 0.000 2.537 215 G HA2 0.465 4.425 3.960 0.001 0.000 0.273 215 G HA3 0.465 4.425 3.960 0.001 0.000 0.273 215 G C -0.032 174.866 174.900 -0.003 0.000 1.189 215 G CA -0.448 44.652 45.100 -0.001 0.000 0.881 215 G HN 0.386 nan 8.290 nan 0.000 0.535 216 K N 1.139 121.537 120.400 -0.004 0.000 2.401 216 K HA 0.344 4.665 4.320 0.001 0.000 0.278 216 K C -2.044 174.550 176.600 -0.010 0.000 1.018 216 K CA -0.928 55.355 56.287 -0.007 0.000 0.981 216 K CB 0.344 32.839 32.500 -0.009 0.000 0.933 216 K HN 0.269 nan 8.250 nan 0.000 0.477 217 P HA 0.085 nan 4.420 nan 0.000 0.274 217 P C -0.766 176.523 177.300 -0.020 0.000 1.256 217 P CA -0.418 62.674 63.100 -0.014 0.000 0.795 217 P CB 0.393 32.084 31.700 -0.014 0.000 1.038 218 D N 0.120 120.509 120.400 -0.018 0.000 2.478 218 D HA 0.006 4.646 4.640 0.001 0.000 0.234 218 D C 0.622 176.899 176.300 -0.037 0.000 1.154 218 D CA 0.098 54.084 54.000 -0.023 0.000 0.874 218 D CB 0.265 41.056 40.800 -0.015 0.000 1.198 218 D HN 0.318 nan 8.370 nan 0.000 0.455 219 I N 1.502 122.037 120.570 -0.058 0.000 2.906 219 I HA -0.156 4.015 4.170 0.001 0.000 0.302 219 I C 0.653 176.736 176.117 -0.057 0.000 1.220 219 I CA 0.518 61.766 61.300 -0.086 0.000 1.441 219 I CB 0.178 38.086 38.000 -0.154 0.000 1.336 219 I HN 0.310 nan 8.210 nan 0.000 0.565 220 S N 5.821 121.488 115.700 -0.055 0.000 2.722 220 S HA 0.608 5.078 4.470 0.001 0.000 0.292 220 S C 0.952 175.526 174.600 -0.043 0.000 1.135 220 S CA -0.275 57.901 58.200 -0.040 0.000 1.003 220 S CB 1.710 64.889 63.200 -0.035 0.000 1.067 220 S HN 0.788 nan 8.310 nan 0.000 0.546 221 A N 1.069 123.869 122.820 -0.033 0.000 1.902 221 A HA -0.093 4.227 4.320 0.001 0.000 0.217 221 A C 2.122 179.669 177.584 -0.060 0.000 1.181 221 A CA 1.886 53.902 52.037 -0.035 0.000 0.623 221 A CB -1.000 17.987 19.000 -0.021 0.000 0.818 221 A HN 0.944 nan 8.150 nan 0.000 0.443 222 K N -0.473 119.892 120.400 -0.059 0.000 2.057 222 K HA -0.206 4.114 4.320 0.001 0.000 0.207 222 K C 1.371 177.918 176.600 -0.088 0.000 1.049 222 K CA 1.697 57.937 56.287 -0.079 0.000 0.931 222 K CB -0.229 32.237 32.500 -0.057 0.000 0.714 222 K HN 0.383 nan 8.250 nan 0.000 0.440 223 D N 0.944 121.302 120.400 -0.069 0.000 2.104 223 D HA -0.196 4.445 4.640 0.001 0.000 0.194 223 D C 1.871 178.125 176.300 -0.076 0.000 0.994 223 D CA 0.983 54.942 54.000 -0.068 0.000 0.830 223 D CB -0.265 40.490 40.800 -0.075 0.000 0.959 223 D HN 0.164 nan 8.370 nan 0.000 0.452 224 L N 1.087 122.261 121.223 -0.082 0.000 2.093 224 L HA -0.074 4.267 4.340 0.001 0.000 0.208 224 L C 2.213 179.015 176.870 -0.114 0.000 1.085 224 L CA 1.490 56.286 54.840 -0.074 0.000 0.755 224 L CB -0.292 41.736 42.059 -0.051 0.000 0.904 224 L HN -0.118 nan 8.230 nan 0.000 0.435 225 R N -0.407 119.998 120.500 -0.157 0.000 2.083 225 R HA -0.181 4.160 4.340 0.001 0.000 0.237 225 R C 2.065 178.165 176.300 -0.333 0.000 1.137 225 R CA 2.017 57.942 56.100 -0.291 0.000 0.951 225 R CB -0.624 29.448 30.300 -0.380 0.000 0.851 225 R HN 0.578 nan 8.270 nan 0.000 0.434 226 N N 0.278 118.853 118.700 -0.209 0.000 2.142 226 N HA -0.105 4.636 4.740 0.001 0.000 0.186 226 N C 1.877 177.410 175.510 0.038 0.000 1.023 226 N CA 0.890 53.889 53.050 -0.085 0.000 0.852 226 N CB -0.083 38.375 38.487 -0.048 0.000 0.998 226 N HN 0.124 nan 8.380 nan 0.000 0.424 227 I N 0.892 121.486 120.570 0.039 0.000 2.163 227 I HA -0.306 3.864 4.170 0.001 0.000 0.243 227 I C 2.186 178.439 176.117 0.227 0.000 1.085 227 I CA 1.327 62.716 61.300 0.148 0.000 1.347 227 I CB -0.153 37.952 38.000 0.175 0.000 1.044 227 I HN 0.201 nan 8.210 nan 0.000 0.408 228 M N -1.216 118.400 119.600 0.026 0.000 2.156 228 M HA -0.192 4.288 4.480 0.001 0.000 0.264 228 M C 2.345 178.789 176.300 0.241 0.000 1.067 228 M CA 1.612 56.882 55.300 -0.051 0.000 1.131 228 M CB -0.446 31.953 32.600 -0.335 0.000 1.368 228 M HN 0.131 nan 8.290 nan 0.000 0.416 229 Y N 1.201 121.518 120.300 0.029 0.000 2.256 229 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 229 Y C 2.105 178.062 175.900 0.094 0.000 1.155 229 Y CA 1.067 59.209 58.100 0.069 0.000 1.203 229 Y CB -1.014 37.525 38.460 0.131 0.000 0.980 229 Y HN 0.274 nan 8.280 nan 0.000 0.530 230 D N -1.576 118.966 120.400 0.237 0.000 2.309 230 D HA -0.138 4.502 4.640 0.001 0.000 0.212 230 D C 1.688 177.959 176.300 -0.049 0.000 0.968 230 D CA 1.132 55.174 54.000 0.071 0.000 0.882 230 D CB -0.210 40.589 40.800 -0.003 0.000 0.918 230 D HN 0.503 nan 8.370 nan 0.000 0.503 231 H N -0.844 118.314 119.070 0.146 0.000 2.575 231 H HA 0.213 4.770 4.556 0.001 0.000 0.267 231 H C 0.540 175.895 175.328 0.045 0.000 0.966 231 H CA 0.033 56.150 56.048 0.115 0.000 1.165 231 H CB 1.230 31.116 29.762 0.207 0.000 1.433 231 H HN 0.084 nan 8.280 nan 0.000 0.544 232 L N 3.376 124.662 121.223 0.106 0.000 2.307 232 L HA 0.292 4.633 4.340 0.001 0.000 0.282 232 L C -1.903 174.998 176.870 0.051 0.000 1.051 232 L CA -1.936 52.892 54.840 -0.019 0.000 0.804 232 L CB 1.384 43.266 42.059 -0.295 0.000 1.197 232 L HN -0.038 nan 8.230 nan 0.000 0.431 233 P HA 0.350 nan 4.420 nan 0.000 0.277 233 P C 0.140 177.530 177.300 0.151 0.000 1.240 233 P CA 0.195 63.343 63.100 0.080 0.000 0.798 233 P CB 1.423 33.141 31.700 0.031 0.000 0.979 234 G N 1.335 110.213 108.800 0.130 0.000 2.645 234 G HA2 -0.017 3.944 3.960 0.001 0.000 0.239 234 G HA3 -0.017 3.944 3.960 0.001 0.000 0.239 234 G C -0.919 174.036 174.900 0.091 0.000 1.331 234 G CA -0.050 45.095 45.100 0.075 0.000 0.890 234 G HN 0.804 nan 8.290 nan 0.000 0.572 235 F N -3.337 116.464 119.950 -0.249 0.000 2.641 235 F HA 0.631 5.159 4.527 0.000 0.000 0.308 235 F C 0.879 176.351 175.800 -0.546 0.000 1.105 235 F CA -0.164 57.462 58.000 -0.625 0.000 0.964 235 F CB 1.408 40.214 39.000 -0.324 0.000 1.294 235 F HN 2.356 nan 8.300 nan 0.000 0.442 236 G N 1.209 109.659 108.800 -0.583 0.000 2.203 236 G HA2 -0.161 3.799 3.960 0.001 0.000 0.263 236 G HA3 -0.161 3.799 3.960 0.001 0.000 0.263 236 G C 0.086 174.888 174.900 -0.163 0.000 1.012 236 G CA 0.577 45.537 45.100 -0.233 0.000 0.749 236 G HN 1.441 nan 8.290 nan 0.000 0.512 237 T N -3.602 110.915 114.554 -0.061 0.000 2.788 237 T HA 0.708 5.058 4.350 0.001 0.000 0.280 237 T C 1.824 176.608 174.700 0.140 0.000 0.984 237 T CA 0.441 62.603 62.100 0.104 0.000 0.972 237 T CB 1.522 70.540 68.868 0.251 0.000 1.039 237 T HN 1.332 nan 8.240 nan 0.000 0.530 238 A N 0.038 122.883 122.820 0.042 0.000 2.019 238 A HA 0.091 4.411 4.320 0.001 0.000 0.219 238 A C 1.892 179.382 177.584 -0.157 0.000 1.164 238 A CA 1.045 53.032 52.037 -0.083 0.000 0.644 238 A CB -1.181 17.689 19.000 -0.217 0.000 0.805 238 A HN 0.787 nan 8.150 nan 0.000 0.449 239 F N -0.528 119.432 119.950 0.018 0.000 2.259 239 F HA -0.061 4.467 4.527 0.001 0.000 0.298 239 F C 2.304 178.069 175.800 -0.060 0.000 1.088 239 F CA 1.654 59.628 58.000 -0.043 0.000 1.358 239 F CB -0.567 38.375 39.000 -0.096 0.000 1.040 239 F HN 0.330 nan 8.300 nan 0.000 0.505 240 H N -1.203 117.935 119.070 0.114 0.000 2.353 240 H HA -0.186 4.370 4.556 0.001 0.000 0.300 240 H C 2.111 177.542 175.328 0.171 0.000 1.090 240 H CA 1.709 57.787 56.048 0.049 0.000 1.327 240 H CB -0.369 29.277 29.762 -0.193 0.000 1.383 240 H HN 0.112 nan 8.280 nan 0.000 0.508 241 Q N 0.475 120.410 119.800 0.224 0.000 2.124 241 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 241 Q C 2.161 178.218 176.000 0.095 0.000 0.977 241 Q CA 0.984 56.886 55.803 0.165 0.000 0.850 241 Q CB -0.370 28.452 28.738 0.140 0.000 0.901 241 Q HN 0.424 nan 8.270 nan 0.000 0.429 242 L N -0.720 120.524 121.223 0.035 0.000 2.046 242 L HA -0.100 4.241 4.340 0.001 0.000 0.208 242 L C 2.027 178.912 176.870 0.025 0.000 1.077 242 L CA 1.429 56.258 54.840 -0.019 0.000 0.747 242 L CB -0.754 41.248 42.059 -0.095 0.000 0.896 242 L HN 0.139 nan 8.230 nan 0.000 0.432 243 V N -0.192 119.778 119.914 0.093 0.000 2.282 243 V HA -0.384 3.737 4.120 0.001 0.000 0.249 243 V C 2.602 178.741 176.094 0.075 0.000 1.057 243 V CA 2.279 64.632 62.300 0.089 0.000 1.032 243 V CB -0.733 31.215 31.823 0.210 0.000 0.645 243 V HN 0.587 nan 8.190 nan 0.000 0.447 244 Q N -0.804 119.073 119.800 0.128 0.000 2.124 244 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 244 Q C 2.338 178.377 176.000 0.065 0.000 0.977 244 Q CA 1.678 57.534 55.803 0.088 0.000 0.850 244 Q CB -0.306 28.511 28.738 0.131 0.000 0.901 244 Q HN 0.558 nan 8.270 nan 0.000 0.429 245 V N 1.080 121.030 119.914 0.060 0.000 2.295 245 V HA -0.266 3.855 4.120 0.001 0.000 0.246 245 V C 2.130 178.295 176.094 0.118 0.000 1.049 245 V CA 1.601 63.938 62.300 0.063 0.000 1.024 245 V CB -0.416 31.425 31.823 0.030 0.000 0.648 245 V HN 0.351 nan 8.190 nan 0.000 0.447 246 I N -0.793 119.827 120.570 0.083 0.000 2.226 246 I HA -0.265 3.905 4.170 0.001 0.000 0.245 246 I C 2.481 178.715 176.117 0.196 0.000 1.100 246 I CA 1.471 62.863 61.300 0.154 0.000 1.374 246 I CB -0.369 37.601 38.000 -0.049 0.000 1.057 246 I HN 0.363 nan 8.210 nan 0.000 0.413 247 C N 0.314 119.666 119.300 0.087 0.000 2.450 247 C HA -0.103 4.357 4.460 0.001 0.000 0.279 247 C C 2.789 177.813 174.990 0.056 0.000 1.335 247 C CA 0.656 59.707 59.018 0.054 0.000 1.749 247 C CB -0.659 27.080 27.740 -0.002 0.000 1.963 247 C HN 0.411 nan 8.230 nan 0.000 0.501 248 K N 1.264 121.700 120.400 0.061 0.000 2.025 248 K HA -0.003 4.317 4.320 0.001 0.000 0.207 248 K C 1.772 178.399 176.600 0.046 0.000 1.049 248 K CA 1.567 57.881 56.287 0.045 0.000 0.933 248 K CB -0.630 31.896 32.500 0.043 0.000 0.714 248 K HN 0.412 nan 8.250 nan 0.000 0.438 249 L N -0.149 121.121 121.223 0.079 0.000 2.056 249 L HA -0.041 4.300 4.340 0.001 0.000 0.207 249 L C 2.432 179.291 176.870 -0.017 0.000 1.078 249 L CA 1.379 56.235 54.840 0.026 0.000 0.749 249 L CB -0.868 41.221 42.059 0.050 0.000 0.901 249 L HN 0.481 nan 8.230 nan 0.000 0.433 250 G N -0.022 108.815 108.800 0.062 0.000 2.446 250 G HA2 -0.333 3.627 3.960 0.001 0.000 0.217 250 G HA3 -0.333 3.627 3.960 0.001 0.000 0.217 250 G C 1.649 176.555 174.900 0.010 0.000 1.168 250 G CA 1.010 46.133 45.100 0.038 0.000 0.771 250 G HN 0.292 nan 8.290 nan 0.000 0.551 251 K N 0.254 120.663 120.400 0.016 0.000 2.032 251 K HA -0.141 4.179 4.320 0.001 0.000 0.209 251 K C 1.775 178.371 176.600 -0.007 0.000 1.048 251 K CA 1.703 57.992 56.287 0.003 0.000 0.927 251 K CB -0.145 32.358 32.500 0.005 0.000 0.712 251 K HN 0.137 nan 8.250 nan 0.000 0.441 252 D N -0.162 120.231 120.400 -0.011 0.000 2.348 252 D HA -0.028 4.613 4.640 0.001 0.000 0.216 252 D C 0.667 176.947 176.300 -0.032 0.000 0.970 252 D CA 0.683 54.672 54.000 -0.018 0.000 0.889 252 D CB 0.378 41.169 40.800 -0.016 0.000 0.912 252 D HN 0.065 nan 8.370 nan 0.000 0.524 253 S N 0.169 115.842 115.700 -0.046 0.000 2.663 253 S HA 0.070 4.540 4.470 0.001 0.000 0.243 253 S C 0.233 174.809 174.600 -0.039 0.000 1.009 253 S CA -0.500 57.666 58.200 -0.057 0.000 0.988 253 S CB 0.105 63.243 63.200 -0.102 0.000 0.896 253 S HN 0.186 nan 8.310 nan 0.000 0.502 254 N N 1.218 119.904 118.700 -0.023 0.000 2.721 254 N HA -0.142 4.598 4.740 0.001 0.000 0.249 254 N C -0.359 175.147 175.510 -0.006 0.000 1.072 254 N CA 0.785 53.828 53.050 -0.012 0.000 0.710 254 N CB -1.081 37.399 38.487 -0.011 0.000 0.993 254 N HN 0.276 nan 8.380 nan 0.000 0.547 255 S N -0.231 115.467 115.700 -0.004 0.000 2.749 255 S HA 0.262 4.733 4.470 0.001 0.000 0.246 255 S C 1.646 176.274 174.600 0.047 0.000 1.023 255 S CA -0.513 57.694 58.200 0.012 0.000 1.012 255 S CB 0.604 63.795 63.200 -0.016 0.000 0.942 255 S HN 0.247 nan 8.310 nan 0.000 0.531 256 L N 1.313 122.561 121.223 0.042 0.000 2.131 256 L HA -0.120 4.220 4.340 0.001 0.000 0.210 256 L C 2.528 179.450 176.870 0.087 0.000 1.092 256 L CA 1.270 56.145 54.840 0.059 0.000 0.759 256 L CB -0.339 41.735 42.059 0.026 0.000 0.903 256 L HN 0.368 nan 8.230 nan 0.000 0.435 257 D N 0.656 121.099 120.400 0.072 0.000 2.097 257 D HA -0.212 4.429 4.640 0.001 0.000 0.197 257 D C 2.140 178.519 176.300 0.131 0.000 0.984 257 D CA 1.218 55.278 54.000 0.100 0.000 0.826 257 D CB 0.195 41.034 40.800 0.065 0.000 0.973 257 D HN 0.228 nan 8.370 nan 0.000 0.460 258 I N 1.119 121.748 120.570 0.098 0.000 2.315 258 I HA -0.164 4.006 4.170 0.001 0.000 0.248 258 I C 2.279 178.468 176.117 0.120 0.000 1.117 258 I CA 0.746 62.103 61.300 0.095 0.000 1.404 258 I CB -0.339 37.703 38.000 0.071 0.000 1.071 258 I HN 0.060 nan 8.210 nan 0.000 0.419 259 I N -0.188 120.469 120.570 0.144 0.000 2.179 259 I HA -0.344 3.827 4.170 0.001 0.000 0.242 259 I C 2.638 178.861 176.117 0.176 0.000 1.088 259 I CA 1.743 63.143 61.300 0.168 0.000 1.357 259 I CB -0.800 37.309 38.000 0.182 0.000 1.051 259 I HN 0.382 nan 8.210 nan 0.000 0.409 260 H N 1.432 120.556 119.070 0.090 0.000 2.353 260 H HA -0.173 4.384 4.556 0.001 0.000 0.300 260 H C 2.206 177.623 175.328 0.147 0.000 1.090 260 H CA 1.770 57.886 56.048 0.113 0.000 1.327 260 H CB 0.239 30.046 29.762 0.074 0.000 1.383 260 H HN 0.343 nan 8.280 nan 0.000 0.508 261 A N 1.355 124.199 122.820 0.040 0.000 1.933 261 A HA -0.140 4.181 4.320 0.001 0.000 0.218 261 A C 2.342 179.906 177.584 -0.034 0.000 1.175 261 A CA 1.445 53.462 52.037 -0.034 0.000 0.628 261 A CB -0.260 18.766 19.000 0.042 0.000 0.814 261 A HN 0.472 nan 8.150 nan 0.000 0.444 262 E N -0.978 119.240 120.200 0.031 0.000 2.072 262 E HA -0.165 4.185 4.350 0.001 0.000 0.191 262 E C 1.769 178.382 176.600 0.022 0.000 0.985 262 E CA 1.047 57.467 56.400 0.033 0.000 0.801 262 E CB -0.485 29.260 29.700 0.074 0.000 0.750 262 E HN 0.665 nan 8.360 nan 0.000 0.452 263 F N 2.570 122.457 119.950 -0.104 0.000 2.069 263 F HA -0.246 4.282 4.527 0.001 0.000 0.298 263 F C 2.368 178.054 175.800 -0.191 0.000 1.113 263 F CA 1.673 59.591 58.000 -0.137 0.000 1.214 263 F CB -0.130 38.799 39.000 -0.119 0.000 0.978 263 F HN -0.060 nan 8.300 nan 0.000 0.474 264 Q N 0.309 119.968 119.800 -0.235 0.000 2.119 264 Q HA -0.110 4.231 4.340 0.001 0.000 0.201 264 Q C 2.497 178.344 176.000 -0.256 0.000 0.972 264 Q CA 1.429 57.037 55.803 -0.324 0.000 0.847 264 Q CB -1.069 27.495 28.738 -0.291 0.000 0.903 264 Q HN 0.554 nan 8.270 nan 0.000 0.433 265 A N 0.521 123.235 122.820 -0.176 0.000 1.930 265 A HA -0.130 4.191 4.320 0.001 0.000 0.217 265 A C 2.472 179.966 177.584 -0.150 0.000 1.175 265 A CA 1.644 53.605 52.037 -0.127 0.000 0.627 265 A CB -0.429 18.526 19.000 -0.075 0.000 0.815 265 A HN 0.295 nan 8.150 nan 0.000 0.443 266 S N -0.010 115.577 115.700 -0.187 0.000 2.356 266 S HA -0.113 4.358 4.470 0.001 0.000 0.223 266 S C 1.840 176.290 174.600 -0.250 0.000 1.032 266 S CA 1.482 59.563 58.200 -0.198 0.000 1.005 266 S CB -0.498 62.581 63.200 -0.202 0.000 0.867 266 S HN 0.524 nan 8.310 nan 0.000 0.449 267 L N 1.114 122.105 121.223 -0.387 0.000 2.042 267 L HA -0.181 4.160 4.340 0.001 0.000 0.210 267 L C 2.711 179.452 176.870 -0.215 0.000 1.076 267 L CA 1.352 55.973 54.840 -0.366 0.000 0.749 267 L CB -0.679 41.064 42.059 -0.527 0.000 0.893 267 L HN 0.335 nan 8.230 nan 0.000 0.432 268 A N -0.892 121.818 122.820 -0.184 0.000 2.067 268 A HA -0.123 4.197 4.320 0.001 0.000 0.219 268 A C 2.040 179.569 177.584 -0.091 0.000 1.158 268 A CA 1.086 53.054 52.037 -0.115 0.000 0.661 268 A CB -0.203 18.739 19.000 -0.096 0.000 0.801 268 A HN 0.308 nan 8.150 nan 0.000 0.452 269 E N -1.291 118.850 120.200 -0.099 0.000 2.481 269 E HA 0.157 4.507 4.350 0.001 0.000 0.195 269 E C 1.273 177.828 176.600 -0.075 0.000 1.047 269 E CA 0.744 57.099 56.400 -0.076 0.000 0.867 269 E CB 0.007 29.664 29.700 -0.071 0.000 0.858 269 E HN 0.777 nan 8.360 nan 0.000 0.513 270 G N 1.468 110.212 108.800 -0.093 0.000 2.168 270 G HA2 -0.174 3.786 3.960 0.001 0.000 0.197 270 G HA3 -0.174 3.786 3.960 0.001 0.000 0.197 270 G C -0.141 174.703 174.900 -0.094 0.000 0.997 270 G CA -0.103 44.947 45.100 -0.083 0.000 0.658 270 G HN 0.153 nan 8.290 nan 0.000 0.513 271 D N 1.330 121.660 120.400 -0.117 0.000 2.339 271 D HA 0.503 5.143 4.640 0.001 0.000 0.245 271 D C 1.318 177.531 176.300 -0.145 0.000 1.115 271 D CA 0.698 54.627 54.000 -0.119 0.000 0.917 271 D CB 1.297 42.023 40.800 -0.124 0.000 1.192 271 D HN 0.518 nan 8.370 nan 0.000 0.428 272 S N 1.431 117.053 115.700 -0.129 0.000 2.584 272 S HA 0.142 4.612 4.470 0.001 0.000 0.270 272 S C -1.646 172.845 174.600 -0.181 0.000 1.346 272 S CA -0.918 57.197 58.200 -0.142 0.000 1.018 272 S CB 1.212 64.331 63.200 -0.136 0.000 0.899 272 S HN 0.282 nan 8.310 nan 0.000 0.542 273 P HA -0.134 nan 4.420 nan 0.000 0.218 273 P C 1.063 178.300 177.300 -0.105 0.000 1.149 273 P CA 1.234 64.257 63.100 -0.129 0.000 0.817 273 P CB 0.019 31.728 31.700 0.015 0.000 0.785 274 Q N -0.520 119.099 119.800 -0.302 0.000 2.050 274 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 274 Q C 2.555 178.453 176.000 -0.170 0.000 0.980 274 Q CA 1.617 57.074 55.803 -0.577 0.000 0.840 274 Q CB -1.655 26.478 28.738 -1.008 0.000 0.898 274 Q HN 0.265 nan 8.270 nan 0.000 0.424 275 C N 0.206 119.430 119.300 -0.128 0.000 2.429 275 C HA -0.048 4.413 4.460 0.001 0.000 0.277 275 C C 2.732 177.708 174.990 -0.022 0.000 1.262 275 C CA 0.904 59.895 59.018 -0.046 0.000 1.733 275 C CB -1.178 26.522 27.740 -0.067 0.000 2.010 275 C HN 0.594 nan 8.230 nan 0.000 0.483 276 A N 0.441 123.228 122.820 -0.054 0.000 1.908 276 A HA -0.096 4.225 4.320 0.001 0.000 0.218 276 A C 2.202 179.852 177.584 0.110 0.000 1.181 276 A CA 1.972 53.993 52.037 -0.027 0.000 0.627 276 A CB -0.714 18.166 19.000 -0.200 0.000 0.818 276 A HN 0.683 nan 8.150 nan 0.000 0.445 277 L N -0.441 120.881 121.223 0.165 0.000 2.027 277 L HA -0.170 4.171 4.340 0.001 0.000 0.206 277 L C 2.431 179.337 176.870 0.060 0.000 1.074 277 L CA 0.789 55.715 54.840 0.143 0.000 0.745 277 L CB -0.524 41.661 42.059 0.210 0.000 0.898 277 L HN 0.303 nan 8.230 nan 0.000 0.433 278 I N -0.289 120.340 120.570 0.098 0.000 2.226 278 I HA -0.253 3.918 4.170 0.001 0.000 0.245 278 I C 2.648 178.765 176.117 0.001 0.000 1.100 278 I CA 1.419 62.744 61.300 0.042 0.000 1.374 278 I CB -1.159 36.888 38.000 0.077 0.000 1.057 278 I HN 0.404 nan 8.210 nan 0.000 0.413 279 Q N 0.225 120.032 119.800 0.013 0.000 2.224 279 Q HA -0.086 4.255 4.340 0.001 0.000 0.203 279 Q C 2.403 178.410 176.000 0.012 0.000 0.970 279 Q CA 1.078 56.886 55.803 0.008 0.000 0.865 279 Q CB -0.166 28.574 28.738 0.003 0.000 0.922 279 Q HN 0.530 nan 8.270 nan 0.000 0.445 280 I N 0.973 121.544 120.570 0.001 0.000 2.226 280 I HA -0.282 3.888 4.170 0.001 0.000 0.245 280 I C 2.464 178.540 176.117 -0.069 0.000 1.100 280 I CA 1.753 63.049 61.300 -0.006 0.000 1.374 280 I CB -0.438 37.540 38.000 -0.036 0.000 1.057 280 I HN 0.275 nan 8.210 nan 0.000 0.413 281 T N -1.745 112.690 114.554 -0.199 0.000 2.929 281 T HA -0.156 4.194 4.350 0.001 0.000 0.271 281 T C 1.703 176.430 174.700 0.045 0.000 1.085 281 T CA 1.099 63.069 62.100 -0.215 0.000 1.125 281 T CB -0.200 68.539 68.868 -0.215 0.000 0.874 281 T HN 0.332 nan 8.240 nan 0.000 0.494 282 K N 0.039 120.464 120.400 0.040 0.000 2.352 282 K HA 0.284 4.604 4.320 0.001 0.000 0.194 282 K C 2.193 178.840 176.600 0.079 0.000 1.038 282 K CA 0.102 56.427 56.287 0.063 0.000 1.023 282 K CB 0.399 32.921 32.500 0.036 0.000 0.840 282 K HN 0.261 nan 8.250 nan 0.000 0.519 283 R N 0.121 120.674 120.500 0.088 0.000 2.487 283 R HA 0.187 4.527 4.340 0.001 0.000 0.272 283 R C -0.412 175.954 176.300 0.108 0.000 0.928 283 R CA -0.047 56.101 56.100 0.081 0.000 1.077 283 R CB 1.283 31.615 30.300 0.053 0.000 1.265 283 R HN -0.141 nan 8.270 nan 0.000 0.537 284 V N 3.175 123.198 119.914 0.182 0.000 2.348 284 V HA 0.166 4.287 4.120 0.001 0.000 0.270 284 V C -1.681 174.512 176.094 0.165 0.000 1.037 284 V CA -1.587 60.834 62.300 0.202 0.000 0.872 284 V CB 1.659 33.679 31.823 0.327 0.000 1.002 284 V HN -0.086 nan 8.190 nan 0.000 0.464 285 P HA -0.205 nan 4.420 nan 0.000 0.217 285 P C 1.711 178.983 177.300 -0.047 0.000 1.148 285 P CA 1.407 64.520 63.100 0.021 0.000 0.834 285 P CB 0.048 31.751 31.700 0.004 0.000 0.783 286 I N -5.940 114.528 120.570 -0.170 0.000 2.567 286 I HA -0.184 3.986 4.170 0.001 0.000 0.257 286 I C 1.277 177.143 176.117 -0.418 0.000 1.184 286 I CA 1.749 62.844 61.300 -0.341 0.000 1.451 286 I CB -0.861 36.842 38.000 -0.496 0.000 1.089 286 I HN -0.183 nan 8.210 nan 0.000 0.441 287 F N 0.785 120.745 119.950 0.017 0.000 2.754 287 F HA 0.260 4.787 4.527 0.000 0.000 0.297 287 F C 1.160 176.973 175.800 0.021 0.000 1.122 287 F CA -0.276 57.736 58.000 0.019 0.000 1.400 287 F CB -0.494 38.520 39.000 0.024 0.000 1.117 287 F HN 0.039 nan 8.300 nan 0.000 0.587 288 Q N 1.355 121.243 119.800 0.147 0.000 2.244 288 Q HA 0.008 4.349 4.340 0.001 0.000 0.278 288 Q C 0.339 176.383 176.000 0.073 0.000 1.093 288 Q CA 0.685 56.549 55.803 0.102 0.000 0.916 288 Q CB -0.258 28.519 28.738 0.065 0.000 1.159 288 Q HN 0.167 nan 8.270 nan 0.000 0.384 289 D N 0.560 121.007 120.400 0.078 0.000 2.911 289 D HA -0.227 4.413 4.640 0.001 0.000 0.227 289 D C -0.838 175.494 176.300 0.053 0.000 1.164 289 D CA 1.115 55.150 54.000 0.059 0.000 0.782 289 D CB -0.671 40.152 40.800 0.038 0.000 1.094 289 D HN 0.598 nan 8.370 nan 0.000 0.425 290 A N -0.069 122.797 122.820 0.077 0.000 2.327 290 A HA 0.696 5.017 4.320 0.001 0.000 0.283 290 A C 0.643 178.269 177.584 0.070 0.000 1.127 290 A CA 0.299 52.374 52.037 0.063 0.000 0.810 290 A CB 1.090 20.138 19.000 0.079 0.000 1.066 290 A HN 0.316 nan 8.150 nan 0.000 0.492 291 A N 3.178 126.021 122.820 0.039 0.000 2.351 291 A HA 0.669 4.989 4.320 0.001 0.000 0.257 291 A C -2.371 175.238 177.584 0.040 0.000 1.087 291 A CA -1.434 50.618 52.037 0.026 0.000 0.798 291 A CB -0.415 18.581 19.000 -0.007 0.000 1.033 291 A HN 0.632 nan 8.150 nan 0.000 0.488 292 P HA 0.250 nan 4.420 nan 0.000 0.272 292 P C -2.550 174.743 177.300 -0.012 0.000 1.223 292 P CA -1.069 62.051 63.100 0.032 0.000 0.784 292 P CB -0.346 31.382 31.700 0.046 0.000 0.923 293 P HA 0.024 nan 4.420 nan 0.000 0.268 293 P C -0.564 176.670 177.300 -0.111 0.000 1.205 293 P CA 0.177 63.248 63.100 -0.048 0.000 0.771 293 P CB 0.377 32.055 31.700 -0.036 0.000 0.858 294 V N 4.869 124.713 119.914 -0.116 0.000 2.461 294 V HA 0.218 4.338 4.120 0.001 0.000 0.275 294 V C 0.735 176.684 176.094 -0.242 0.000 1.047 294 V CA -0.237 61.939 62.300 -0.206 0.000 0.955 294 V CB 0.498 32.194 31.823 -0.212 0.000 0.988 294 V HN 0.379 nan 8.190 nan 0.000 0.471 295 I N 5.030 125.428 120.570 -0.287 0.000 2.354 295 I HA 0.340 4.511 4.170 0.001 0.000 0.286 295 I C -0.363 175.679 176.117 -0.126 0.000 1.007 295 I CA -0.601 60.602 61.300 -0.161 0.000 1.167 295 I CB 0.935 38.844 38.000 -0.151 0.000 1.320 295 I HN 0.644 nan 8.210 nan 0.000 0.458 296 H N 6.910 126.027 119.070 0.078 0.000 2.819 296 H HA 0.452 5.009 4.556 0.002 0.000 0.303 296 H C 0.032 175.428 175.328 0.114 0.000 1.058 296 H CA 0.113 56.214 56.048 0.088 0.000 1.471 296 H CB 0.589 30.383 29.762 0.054 0.000 1.480 296 H HN 0.520 nan 8.280 nan 0.000 0.517 297 I N -0.773 119.920 120.570 0.205 0.000 3.343 297 I HA 0.507 4.678 4.170 0.001 0.000 0.315 297 I C 0.357 176.535 176.117 0.103 0.000 1.153 297 I CA -1.360 60.028 61.300 0.148 0.000 0.952 297 I CB 2.586 40.666 38.000 0.133 0.000 1.287 297 I HN 0.333 nan 8.210 nan 0.000 0.472 298 R N 0.820 121.358 120.500 0.062 0.000 2.041 298 R HA 0.225 4.566 4.340 0.001 0.000 0.221 298 R C 0.694 177.010 176.300 0.027 0.000 1.196 298 R CA 1.318 57.444 56.100 0.043 0.000 0.969 298 R CB -0.141 30.177 30.300 0.029 0.000 0.858 298 R HN 0.876 nan 8.270 nan 0.000 0.444 299 S N -1.210 114.492 115.700 0.004 0.000 2.732 299 S HA 0.286 4.756 4.470 0.001 0.000 0.293 299 S C 0.380 174.951 174.600 -0.048 0.000 1.159 299 S CA -0.905 57.288 58.200 -0.012 0.000 0.847 299 S CB 2.233 65.427 63.200 -0.010 0.000 1.169 299 S HN 0.161 nan 8.310 nan 0.000 0.501 300 R N -0.198 120.269 120.500 -0.055 0.000 2.241 300 R HA 0.043 4.383 4.340 0.001 0.000 0.224 300 R C 1.863 178.099 176.300 -0.106 0.000 1.101 300 R CA 1.489 57.533 56.100 -0.094 0.000 0.995 300 R CB -1.042 29.219 30.300 -0.065 0.000 0.870 300 R HN 0.840 nan 8.270 nan 0.000 0.463 301 G N -0.519 108.239 108.800 -0.069 0.000 2.598 301 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 301 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 301 G C 0.640 175.502 174.900 -0.064 0.000 1.131 301 G CA 0.302 45.368 45.100 -0.057 0.000 0.785 301 G HN 0.303 nan 8.290 nan 0.000 0.539 302 D N 0.327 120.678 120.400 -0.082 0.000 2.355 302 D HA 0.056 4.696 4.640 0.001 0.000 0.218 302 D C 0.821 177.036 176.300 -0.143 0.000 1.004 302 D CA 0.194 54.150 54.000 -0.073 0.000 0.880 302 D CB 0.570 41.347 40.800 -0.039 0.000 0.911 302 D HN 0.306 nan 8.370 nan 0.000 0.528 303 I N 2.360 122.783 120.570 -0.245 0.000 2.342 303 I HA 0.163 4.333 4.170 0.001 0.000 0.291 303 I C -2.148 173.874 176.117 -0.158 0.000 1.010 303 I CA -2.075 59.020 61.300 -0.342 0.000 1.308 303 I CB 1.228 38.889 38.000 -0.565 0.000 1.400 303 I HN -0.362 nan 8.210 nan 0.000 0.488 304 P HA 0.033 nan 4.420 nan 0.000 0.267 304 P C 0.633 177.895 177.300 -0.063 0.000 1.200 304 P CA -0.276 62.802 63.100 -0.037 0.000 0.772 304 P CB 0.595 32.294 31.700 -0.002 0.000 0.855 305 R N 3.094 123.564 120.500 -0.050 0.000 2.113 305 R HA -0.253 4.088 4.340 0.001 0.000 0.244 305 R C 1.601 177.840 176.300 -0.102 0.000 1.142 305 R CA 2.279 58.339 56.100 -0.067 0.000 0.953 305 R CB -0.871 29.402 30.300 -0.044 0.000 0.860 305 R HN 0.550 nan 8.270 nan 0.000 0.438 306 A N -0.622 122.105 122.820 -0.155 0.000 2.206 306 A HA -0.037 4.283 4.320 0.001 0.000 0.211 306 A C 2.021 179.549 177.584 -0.093 0.000 1.158 306 A CA 0.912 52.848 52.037 -0.168 0.000 0.761 306 A CB -0.272 18.555 19.000 -0.289 0.000 0.801 306 A HN 0.560 nan 8.150 nan 0.000 0.473 307 C N -0.794 118.466 119.300 -0.067 0.000 2.673 307 C HA 0.067 4.527 4.460 0.001 0.000 0.264 307 C C 2.515 177.484 174.990 -0.036 0.000 1.304 307 C CA 0.073 59.072 59.018 -0.032 0.000 1.727 307 C CB -0.579 27.164 27.740 0.005 0.000 1.932 307 C HN 0.583 nan 8.230 nan 0.000 0.563 308 Q N 1.494 121.261 119.800 -0.055 0.000 2.096 308 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 308 Q C 1.846 177.829 176.000 -0.029 0.000 0.982 308 Q CA 1.329 57.102 55.803 -0.050 0.000 0.850 308 Q CB -0.263 28.443 28.738 -0.053 0.000 0.901 308 Q HN 0.662 nan 8.270 nan 0.000 0.422 309 K N 0.095 120.476 120.400 -0.031 0.000 2.486 309 K HA 0.065 4.385 4.320 0.001 0.000 0.194 309 K C 1.502 178.088 176.600 -0.023 0.000 1.033 309 K CA 0.256 56.529 56.287 -0.024 0.000 1.004 309 K CB 0.288 32.772 32.500 -0.027 0.000 0.798 309 K HN -0.039 nan 8.250 nan 0.000 0.495 310 S N 0.722 116.406 115.700 -0.027 0.000 2.556 310 S HA 0.168 4.638 4.470 0.001 0.000 0.216 310 S C 0.385 174.982 174.600 -0.006 0.000 0.970 310 S CA -0.119 58.056 58.200 -0.042 0.000 0.912 310 S CB 0.145 63.306 63.200 -0.066 0.000 0.790 310 S HN 0.145 nan 8.310 nan 0.000 0.504 311 L N 2.661 123.904 121.223 0.034 0.000 2.350 311 L HA 0.483 4.823 4.340 0.001 0.000 0.275 311 L C 0.426 177.361 176.870 0.108 0.000 1.099 311 L CA -0.289 54.609 54.840 0.097 0.000 0.808 311 L CB 0.478 42.584 42.059 0.078 0.000 1.149 311 L HN 0.034 nan 8.230 nan 0.000 0.442 312 R N 1.927 122.542 120.500 0.192 0.000 2.799 312 R HA 0.485 4.825 4.340 0.001 0.000 0.270 312 R C -2.723 173.701 176.300 0.207 0.000 1.010 312 R CA -2.368 53.861 56.100 0.214 0.000 0.916 312 R CB 1.112 31.613 30.300 0.335 0.000 1.228 312 R HN 0.213 nan 8.270 nan 0.000 0.469 313 P HA 0.009 nan 4.420 nan 0.000 0.265 313 P C -0.226 177.071 177.300 -0.005 0.000 1.187 313 P CA -0.156 62.982 63.100 0.063 0.000 0.766 313 P CB 0.390 32.114 31.700 0.040 0.000 0.820 314 V N 5.663 125.522 119.914 -0.093 0.000 2.470 314 V HA 0.176 4.296 4.120 0.001 0.000 0.276 314 V C -1.166 174.727 176.094 -0.335 0.000 1.040 314 V CA -0.884 61.248 62.300 -0.280 0.000 1.008 314 V CB 0.050 31.756 31.823 -0.195 0.000 0.990 314 V HN 0.658 nan 8.190 nan 0.000 0.477 315 P HA 0.452 nan 4.420 nan 0.000 0.279 315 P C -2.853 174.266 177.300 -0.302 0.000 1.276 315 P CA -2.066 60.811 63.100 -0.371 0.000 0.801 315 P CB 0.074 31.509 31.700 -0.442 0.000 1.127 316 P HA 0.115 nan 4.420 nan 0.000 0.271 316 P C -0.340 176.860 177.300 -0.165 0.000 1.216 316 P CA 0.345 63.358 63.100 -0.146 0.000 0.771 316 P CB 0.023 31.671 31.700 -0.087 0.000 0.864 317 S N 1.266 116.877 115.700 -0.149 0.000 3.711 317 S HA -0.097 4.374 4.470 0.001 0.000 0.374 317 S C -1.909 172.591 174.600 -0.167 0.000 0.969 317 S CA -0.163 57.965 58.200 -0.121 0.000 1.198 317 S CB -1.923 61.237 63.200 -0.067 0.000 0.903 317 S HN 0.542 nan 8.310 nan 0.000 0.493 318 P HA 0.353 nan 4.420 nan 0.000 0.271 318 P C -0.399 176.856 177.300 -0.074 0.000 1.216 318 P CA -0.001 62.864 63.100 -0.393 0.000 0.776 318 P CB 0.662 32.008 31.700 -0.590 0.000 0.881 319 K N 2.904 123.370 120.400 0.111 0.000 2.378 319 K HA 0.350 4.670 4.320 0.001 0.000 0.252 319 K C 1.464 178.198 176.600 0.223 0.000 0.931 319 K CA -1.021 55.356 56.287 0.150 0.000 0.794 319 K CB 2.032 34.608 32.500 0.126 0.000 1.181 319 K HN 0.340 nan 8.250 nan 0.000 0.425 320 I N 0.976 121.644 120.570 0.162 0.000 2.208 320 I HA -0.329 3.841 4.170 0.001 0.000 0.245 320 I C 1.466 177.630 176.117 0.078 0.000 1.097 320 I CA 1.729 63.104 61.300 0.124 0.000 1.363 320 I CB -0.136 37.948 38.000 0.140 0.000 1.051 320 I HN 0.644 nan 8.210 nan 0.000 0.413 321 D N 0.722 121.181 120.400 0.098 0.000 2.352 321 D HA -0.123 4.518 4.640 0.001 0.000 0.232 321 D C 1.539 177.873 176.300 0.057 0.000 1.055 321 D CA 0.512 54.551 54.000 0.064 0.000 0.891 321 D CB -0.279 40.573 40.800 0.087 0.000 0.897 321 D HN 0.314 nan 8.370 nan 0.000 0.529 322 R N -0.862 119.693 120.500 0.091 0.000 2.509 322 R HA 0.401 4.742 4.340 0.001 0.000 0.300 322 R C 0.974 177.252 176.300 -0.036 0.000 0.985 322 R CA 0.289 56.440 56.100 0.086 0.000 1.092 322 R CB 0.882 31.299 30.300 0.196 0.000 1.237 322 R HN 0.197 nan 8.270 nan 0.000 0.546 323 G N 0.146 108.888 108.800 -0.097 0.000 2.159 323 G HA2 -0.226 3.735 3.960 0.001 0.000 0.227 323 G HA3 -0.226 3.735 3.960 0.001 0.000 0.227 323 G C -0.540 174.105 174.900 -0.424 0.000 0.986 323 G CA -0.575 44.354 45.100 -0.285 0.000 0.651 323 G HN 0.279 nan 8.290 nan 0.000 0.523 324 W N 1.031 122.295 121.300 -0.060 0.000 2.422 324 W HA 0.563 5.223 4.660 0.000 0.000 0.349 324 W C 1.341 177.811 176.519 -0.081 0.000 1.062 324 W CA -0.541 56.766 57.345 -0.064 0.000 1.497 324 W CB 0.870 30.303 29.460 -0.046 0.000 1.407 324 W HN -0.021 nan 8.180 nan 0.000 0.393 325 V N 2.714 122.633 119.914 0.009 0.000 2.307 325 V HA -0.204 3.917 4.120 0.001 0.000 0.245 325 V C 1.090 177.160 176.094 -0.040 0.000 1.045 325 V CA 1.575 63.846 62.300 -0.048 0.000 1.024 325 V CB -0.759 30.999 31.823 -0.109 0.000 0.651 325 V HN 0.726 nan 8.190 nan 0.000 0.449 326 C N -3.187 116.068 119.300 -0.075 0.000 3.321 326 C HA 0.770 5.231 4.460 0.001 0.000 0.329 326 C C -0.896 173.967 174.990 -0.211 0.000 1.394 326 C CA -1.033 57.866 59.018 -0.199 0.000 1.291 326 C CB 1.248 28.743 27.740 -0.408 0.000 1.606 326 C HN -0.059 nan 8.230 nan 0.000 0.463 327 V N 1.479 121.232 119.914 -0.268 0.000 2.409 327 V HA 0.487 4.608 4.120 0.001 0.000 0.291 327 V C -0.768 175.152 176.094 -0.290 0.000 1.020 327 V CA -0.002 62.185 62.300 -0.189 0.000 0.848 327 V CB 1.205 32.959 31.823 -0.114 0.000 0.990 327 V HN 0.737 nan 8.190 nan 0.000 0.430 328 F N 3.485 123.423 119.950 -0.020 0.000 2.411 328 F HA 0.429 4.956 4.527 -0.000 0.000 0.355 328 F C 0.834 176.601 175.800 -0.055 0.000 1.117 328 F CA -0.255 57.722 58.000 -0.038 0.000 1.139 328 F CB 1.000 39.998 39.000 -0.003 0.000 1.120 328 F HN 0.353 nan 8.300 nan 0.000 0.493 329 Q N 4.556 124.389 119.800 0.054 0.000 2.340 329 Q HA 0.349 4.689 4.340 0.001 0.000 0.259 329 Q C -0.740 175.321 176.000 0.102 0.000 0.964 329 Q CA -0.832 54.987 55.803 0.026 0.000 0.900 329 Q CB 2.255 30.933 28.738 -0.099 0.000 1.228 329 Q HN 0.528 nan 8.270 nan 0.000 0.449 330 L N 1.860 123.140 121.223 0.095 0.000 2.421 330 L HA 0.080 4.421 4.340 0.001 0.000 0.263 330 L C 1.828 178.748 176.870 0.083 0.000 1.122 330 L CA 0.309 55.199 54.840 0.083 0.000 0.804 330 L CB 0.479 42.569 42.059 0.052 0.000 1.150 330 L HN 0.511 nan 8.230 nan 0.000 0.457 331 Q N 0.791 120.634 119.800 0.072 0.000 2.181 331 Q HA -0.190 4.150 4.340 0.001 0.000 0.205 331 Q C 0.708 176.736 176.000 0.047 0.000 0.980 331 Q CA 1.693 57.533 55.803 0.062 0.000 0.862 331 Q CB -0.032 28.733 28.738 0.045 0.000 0.905 331 Q HN 0.820 nan 8.270 nan 0.000 0.429 332 D N -1.854 118.569 120.400 0.039 0.000 2.328 332 D HA 0.062 4.702 4.640 0.001 0.000 0.226 332 D C 1.134 177.453 176.300 0.031 0.000 1.066 332 D CA 0.845 54.863 54.000 0.029 0.000 0.861 332 D CB 0.161 40.974 40.800 0.022 0.000 0.912 332 D HN 0.282 nan 8.370 nan 0.000 0.521 333 G N 0.038 108.864 108.800 0.042 0.000 2.232 333 G HA2 -0.289 3.671 3.960 0.001 0.000 0.226 333 G HA3 -0.289 3.671 3.960 0.001 0.000 0.226 333 G C 0.255 175.178 174.900 0.037 0.000 0.996 333 G CA -0.080 45.044 45.100 0.041 0.000 0.626 333 G HN 0.435 nan 8.290 nan 0.000 0.509 334 K N 1.651 122.072 120.400 0.035 0.000 2.469 334 K HA 0.426 4.746 4.320 0.001 0.000 0.274 334 K C 0.584 177.210 176.600 0.044 0.000 0.983 334 K CA 1.185 57.493 56.287 0.033 0.000 0.974 334 K CB 0.429 32.948 32.500 0.031 0.000 0.913 334 K HN 0.474 nan 8.250 nan 0.000 0.493 335 T N 0.169 114.746 114.554 0.039 0.000 2.861 335 T HA 0.625 4.976 4.350 0.001 0.000 0.287 335 T C -0.612 174.127 174.700 0.065 0.000 1.003 335 T CA -1.011 61.116 62.100 0.046 0.000 0.977 335 T CB 0.716 69.591 68.868 0.011 0.000 0.996 335 T HN 0.337 nan 8.240 nan 0.000 0.448 336 L N 2.165 123.461 121.223 0.120 0.000 2.431 336 L HA 0.751 5.091 4.340 0.001 0.000 0.266 336 L C 0.583 177.584 176.870 0.219 0.000 0.978 336 L CA -1.069 53.868 54.840 0.162 0.000 0.822 336 L CB 2.415 44.582 42.059 0.181 0.000 1.310 336 L HN 1.017 nan 8.230 nan 0.000 0.409 337 G N 1.962 110.910 108.800 0.247 0.000 2.367 337 G HA2 0.535 4.495 3.960 0.001 0.000 0.314 337 G HA3 0.535 4.495 3.960 0.001 0.000 0.314 337 G C -1.298 173.847 174.900 0.408 0.000 1.130 337 G CA -0.443 44.879 45.100 0.370 0.000 0.864 337 G HN 0.370 nan 8.290 nan 0.000 0.486 338 L N 1.475 122.868 121.223 0.284 0.000 2.257 338 L HA 0.645 4.986 4.340 0.001 0.000 0.290 338 L C -0.085 176.744 176.870 -0.068 0.000 1.044 338 L CA -0.872 54.054 54.840 0.143 0.000 0.810 338 L CB 1.158 43.313 42.059 0.159 0.000 1.193 338 L HN 0.367 nan 8.230 nan 0.000 0.425 339 K N 5.187 125.425 120.400 -0.271 0.000 2.244 339 K HA 0.678 4.998 4.320 0.001 0.000 0.260 339 K C -1.066 175.266 176.600 -0.447 0.000 0.951 339 K CA -0.313 55.592 56.287 -0.637 0.000 0.826 339 K CB 0.972 32.937 32.500 -0.893 0.000 1.108 339 K HN 0.637 nan 8.250 nan 0.000 0.433 340 I N 0.000 120.286 120.570 -0.473 0.000 2.984 340 I HA 0.000 4.170 4.170 0.001 0.000 0.288 340 I CA 0.000 61.070 61.300 -0.383 0.000 1.566 340 I CB 0.000 37.697 38.000 -0.504 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494