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 2riq_1_A DATA FIRST_RESID 225 DATA SEQUENCE KKEKDKDSKL EKALKAQNDL IWNIKDELKK VCSTNDLKEL LIFNKQQVPS DATA SEQUENCE GESAILDRVA DGMVFGALLP CEECSGQLVF KSDAYYCTGD VTAWTKCMVK DATA SEQUENCE TQTPNRKEWV TPKEFREISY LKKLKVKKQD RIFPP 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 225 K HA 0.000 nan 4.320 nan 0.000 0.191 225 K C 0.000 176.602 176.600 0.003 0.000 0.988 225 K CA 0.000 56.288 56.287 0.002 0.000 0.838 225 K CB 0.000 32.501 32.500 0.002 0.000 1.064 226 K N 1.626 122.028 120.400 0.003 0.000 2.486 226 K HA 0.383 4.705 4.320 0.003 0.000 0.194 226 K C 2.256 178.859 176.600 0.004 0.000 1.033 226 K CA 1.853 58.142 56.287 0.004 0.000 1.004 226 K CB -1.072 31.430 32.500 0.004 0.000 0.798 226 K HN 0.973 nan 8.250 nan 0.000 0.495 227 E N 0.912 121.114 120.200 0.004 0.000 2.077 227 E HA -0.173 4.179 4.350 0.003 0.000 0.193 227 E C 2.489 179.092 176.600 0.005 0.000 0.989 227 E CA 2.178 58.581 56.400 0.005 0.000 0.800 227 E CB -1.210 28.493 29.700 0.004 0.000 0.746 227 E HN 0.768 nan 8.360 nan 0.000 0.452 228 K N 1.038 121.441 120.400 0.004 0.000 2.057 228 K HA -0.168 4.154 4.320 0.003 0.000 0.207 228 K C 2.090 178.693 176.600 0.005 0.000 1.049 228 K CA 1.695 57.984 56.287 0.004 0.000 0.931 228 K CB -0.867 31.635 32.500 0.003 0.000 0.714 228 K HN 0.482 nan 8.250 nan 0.000 0.440 229 D N 0.134 120.537 120.400 0.005 0.000 2.097 229 D HA -0.154 4.488 4.640 0.003 0.000 0.195 229 D C 2.061 178.365 176.300 0.006 0.000 0.989 229 D CA 1.583 55.586 54.000 0.005 0.000 0.827 229 D CB 0.002 40.805 40.800 0.004 0.000 0.966 229 D HN 0.575 nan 8.370 nan 0.000 0.456 230 K N 0.568 120.972 120.400 0.007 0.000 2.057 230 K HA -0.174 4.147 4.320 0.003 0.000 0.207 230 K C 1.566 178.173 176.600 0.010 0.000 1.049 230 K CA 1.657 57.949 56.287 0.009 0.000 0.931 230 K CB 0.023 32.528 32.500 0.008 0.000 0.714 230 K HN -0.098 nan 8.250 nan 0.000 0.440 231 D N 0.316 120.721 120.400 0.009 0.000 2.123 231 D HA -0.118 4.524 4.640 0.003 0.000 0.196 231 D C 1.977 178.284 176.300 0.011 0.000 0.992 231 D CA 1.363 55.369 54.000 0.011 0.000 0.833 231 D CB -0.219 40.586 40.800 0.009 0.000 0.954 231 D HN 0.185 nan 8.370 nan 0.000 0.455 232 S N -0.200 115.505 115.700 0.009 0.000 2.368 232 S HA -0.147 4.325 4.470 0.003 0.000 0.224 232 S C 2.242 176.848 174.600 0.009 0.000 1.029 232 S CA 1.771 59.976 58.200 0.008 0.000 0.988 232 S CB -0.324 62.879 63.200 0.006 0.000 0.838 232 S HN 0.501 nan 8.310 nan 0.000 0.462 233 K N 1.574 121.980 120.400 0.010 0.000 2.063 233 K HA 0.052 4.374 4.320 0.003 0.000 0.208 233 K C 2.002 178.611 176.600 0.016 0.000 1.048 233 K CA 1.643 57.937 56.287 0.011 0.000 0.928 233 K CB -1.353 31.154 32.500 0.011 0.000 0.713 233 K HN 0.437 nan 8.250 nan 0.000 0.442 234 L N 0.073 121.307 121.223 0.017 0.000 2.056 234 L HA -0.178 4.164 4.340 0.003 0.000 0.207 234 L C 2.560 179.445 176.870 0.025 0.000 1.078 234 L CA 1.569 56.422 54.840 0.023 0.000 0.749 234 L CB -0.129 41.944 42.059 0.023 0.000 0.901 234 L HN 0.434 nan 8.230 nan 0.000 0.433 235 E N 0.243 120.455 120.200 0.020 0.000 2.085 235 E HA -0.320 4.032 4.350 0.003 0.000 0.194 235 E C 2.079 178.690 176.600 0.018 0.000 0.994 235 E CA 1.606 58.018 56.400 0.020 0.000 0.801 235 E CB -0.135 29.574 29.700 0.014 0.000 0.743 235 E HN 0.493 nan 8.360 nan 0.000 0.453 236 K N 0.650 121.059 120.400 0.015 0.000 2.057 236 K HA -0.093 4.229 4.320 0.003 0.000 0.207 236 K C 2.093 178.703 176.600 0.017 0.000 1.049 236 K CA 1.289 57.583 56.287 0.011 0.000 0.931 236 K CB -0.118 32.387 32.500 0.008 0.000 0.714 236 K HN 0.064 nan 8.250 nan 0.000 0.440 237 A N 0.946 123.779 122.820 0.023 0.000 1.933 237 A HA -0.137 4.185 4.320 0.003 0.000 0.218 237 A C 2.030 179.639 177.584 0.042 0.000 1.175 237 A CA 1.365 53.420 52.037 0.031 0.000 0.628 237 A CB -0.606 18.415 19.000 0.035 0.000 0.814 237 A HN 0.392 nan 8.150 nan 0.000 0.444 238 L N -0.295 120.955 121.223 0.044 0.000 2.056 238 L HA -0.076 4.266 4.340 0.003 0.000 0.207 238 L C 2.213 179.112 176.870 0.048 0.000 1.078 238 L CA 2.611 57.484 54.840 0.056 0.000 0.749 238 L CB -0.605 41.485 42.059 0.053 0.000 0.901 238 L HN 0.328 nan 8.230 nan 0.000 0.433 239 K N 0.219 120.637 120.400 0.030 0.000 2.063 239 K HA -0.086 4.236 4.320 0.003 0.000 0.208 239 K C 2.021 178.630 176.600 0.014 0.000 1.048 239 K CA 1.755 58.052 56.287 0.017 0.000 0.928 239 K CB -0.728 31.774 32.500 0.003 0.000 0.713 239 K HN 0.389 nan 8.250 nan 0.000 0.442 240 A N 0.615 123.445 122.820 0.015 0.000 1.908 240 A HA -0.256 4.066 4.320 0.003 0.000 0.218 240 A C 2.240 179.836 177.584 0.020 0.000 1.181 240 A CA 1.996 54.040 52.037 0.012 0.000 0.627 240 A CB -0.721 18.286 19.000 0.012 0.000 0.818 240 A HN 0.624 nan 8.150 nan 0.000 0.445 241 Q N -0.505 119.319 119.800 0.040 0.000 2.079 241 Q HA -0.197 4.145 4.340 0.003 0.000 0.200 241 Q C 1.667 177.699 176.000 0.052 0.000 0.974 241 Q CA 1.703 57.539 55.803 0.056 0.000 0.840 241 Q CB -0.149 28.665 28.738 0.127 0.000 0.898 241 Q HN 0.642 nan 8.270 nan 0.000 0.430 242 N N 0.836 119.574 118.700 0.064 0.000 2.270 242 N HA -0.115 4.627 4.740 0.003 0.000 0.181 242 N C 1.123 176.682 175.510 0.083 0.000 1.016 242 N CA 1.225 54.319 53.050 0.072 0.000 0.870 242 N CB -0.216 38.312 38.487 0.070 0.000 0.979 242 N HN 0.305 nan 8.380 nan 0.000 0.431 243 D N 0.810 121.238 120.400 0.047 0.000 2.123 243 D HA -0.126 4.516 4.640 0.003 0.000 0.196 243 D C 2.037 178.391 176.300 0.091 0.000 0.992 243 D CA 0.458 54.484 54.000 0.044 0.000 0.833 243 D CB -0.324 40.469 40.800 -0.011 0.000 0.954 243 D HN 0.140 nan 8.370 nan 0.000 0.455 244 L N 0.805 122.052 121.223 0.038 0.000 2.017 244 L HA -0.109 4.233 4.340 0.003 0.000 0.208 244 L C 2.142 179.012 176.870 0.001 0.000 1.073 244 L CA 1.415 56.258 54.840 0.006 0.000 0.745 244 L CB -0.574 41.454 42.059 -0.052 0.000 0.894 244 L HN 0.001 nan 8.230 nan 0.000 0.432 245 I N -1.745 118.816 120.570 -0.015 0.000 2.208 245 I HA -0.340 3.832 4.170 0.003 0.000 0.245 245 I C 2.313 178.451 176.117 0.034 0.000 1.097 245 I CA 1.925 63.199 61.300 -0.042 0.000 1.363 245 I CB -0.477 37.506 38.000 -0.028 0.000 1.051 245 I HN 0.510 nan 8.210 nan 0.000 0.413 246 W N 2.190 123.453 121.300 -0.061 0.000 2.355 246 W HA -0.225 4.436 4.660 0.003 0.000 0.309 246 W C 2.466 178.958 176.519 -0.046 0.000 1.206 246 W CA 1.591 58.910 57.345 -0.044 0.000 1.284 246 W CB -0.176 29.267 29.460 -0.028 0.000 1.145 246 W HN 0.078 nan 8.180 nan 0.000 0.502 247 N N 0.398 119.305 118.700 0.345 0.000 2.120 247 N HA -0.203 4.539 4.740 0.003 0.000 0.188 247 N C 1.640 177.145 175.510 -0.007 0.000 1.024 247 N CA 1.924 55.095 53.050 0.202 0.000 0.852 247 N CB -0.783 37.808 38.487 0.173 0.000 1.003 247 N HN 0.153 nan 8.380 nan 0.000 0.424 248 I N 1.586 122.128 120.570 -0.047 0.000 2.226 248 I HA -0.214 3.958 4.170 0.003 0.000 0.245 248 I C 1.924 177.954 176.117 -0.145 0.000 1.100 248 I CA 1.162 62.400 61.300 -0.103 0.000 1.374 248 I CB -0.708 37.207 38.000 -0.141 0.000 1.057 248 I HN 0.161 nan 8.210 nan 0.000 0.413 249 K N 0.426 120.709 120.400 -0.194 0.000 2.057 249 K HA -0.227 4.095 4.320 0.003 0.000 0.207 249 K C 1.821 178.241 176.600 -0.299 0.000 1.049 249 K CA 1.796 57.934 56.287 -0.248 0.000 0.931 249 K CB -0.215 32.104 32.500 -0.301 0.000 0.714 249 K HN 0.202 nan 8.250 nan 0.000 0.440 250 D N 0.827 120.982 120.400 -0.408 0.000 2.117 250 D HA -0.150 4.492 4.640 0.003 0.000 0.197 250 D C 1.743 177.927 176.300 -0.193 0.000 0.987 250 D CA 1.151 54.905 54.000 -0.410 0.000 0.829 250 D CB 0.228 40.722 40.800 -0.510 0.000 0.961 250 D HN 0.091 nan 8.370 nan 0.000 0.460 251 E N -0.084 120.040 120.200 -0.127 0.000 2.107 251 E HA -0.073 4.279 4.350 0.003 0.000 0.191 251 E C 2.440 179.004 176.600 -0.061 0.000 0.982 251 E CA 0.258 56.618 56.400 -0.067 0.000 0.809 251 E CB -0.207 29.470 29.700 -0.039 0.000 0.756 251 E HN 0.414 nan 8.360 nan 0.000 0.459 252 L N 0.894 122.070 121.223 -0.079 0.000 2.083 252 L HA -0.163 4.178 4.340 0.003 0.000 0.209 252 L C 2.405 179.246 176.870 -0.049 0.000 1.083 252 L CA 1.154 55.962 54.840 -0.054 0.000 0.752 252 L CB -0.222 41.794 42.059 -0.072 0.000 0.899 252 L HN 0.026 nan 8.230 nan 0.000 0.433 253 K N 0.009 120.361 120.400 -0.081 0.000 2.283 253 K HA -0.152 4.170 4.320 0.003 0.000 0.202 253 K C 1.936 178.509 176.600 -0.046 0.000 1.048 253 K CA 0.938 57.183 56.287 -0.070 0.000 0.948 253 K CB 0.034 32.470 32.500 -0.107 0.000 0.742 253 K HN 0.326 nan 8.250 nan 0.000 0.458 254 K N 0.366 120.740 120.400 -0.042 0.000 2.296 254 K HA -0.062 4.260 4.320 0.003 0.000 0.200 254 K C 1.805 178.399 176.600 -0.009 0.000 1.048 254 K CA 1.208 57.480 56.287 -0.024 0.000 0.966 254 K CB 0.362 32.850 32.500 -0.021 0.000 0.754 254 K HN 0.102 nan 8.250 nan 0.000 0.466 255 V N -4.097 115.818 119.914 0.002 0.000 3.497 255 V HA 0.258 4.380 4.120 0.003 0.000 0.272 255 V C 0.235 176.354 176.094 0.042 0.000 1.474 255 V CA -0.583 61.729 62.300 0.020 0.000 1.025 255 V CB 0.236 32.079 31.823 0.032 0.000 0.820 255 V HN -0.001 nan 8.190 nan 0.000 0.437 256 C N 2.665 121.990 119.300 0.042 0.000 2.408 256 C HA 0.816 5.278 4.460 0.003 0.000 0.321 256 C C 0.959 175.975 174.990 0.045 0.000 1.245 256 C CA -0.032 59.028 59.018 0.071 0.000 1.523 256 C CB 1.267 29.053 27.740 0.077 0.000 2.178 256 C HN 0.743 nan 8.230 nan 0.000 0.488 257 S N 2.195 117.929 115.700 0.058 0.000 2.655 257 S HA 0.228 4.699 4.470 0.003 0.000 0.265 257 S C 0.985 175.611 174.600 0.043 0.000 1.240 257 S CA -0.124 58.100 58.200 0.040 0.000 0.986 257 S CB 0.539 63.764 63.200 0.041 0.000 0.985 257 S HN 0.716 nan 8.310 nan 0.000 0.562 258 T N 2.015 116.587 114.554 0.030 0.000 2.759 258 T HA -0.112 4.240 4.350 0.003 0.000 0.269 258 T C 1.655 176.381 174.700 0.044 0.000 1.042 258 T CA 1.688 63.805 62.100 0.029 0.000 1.140 258 T CB -0.707 68.173 68.868 0.020 0.000 0.864 258 T HN 0.599 nan 8.240 nan 0.000 0.455 259 N N 1.581 120.313 118.700 0.053 0.000 2.069 259 N HA -0.113 4.629 4.740 0.003 0.000 0.191 259 N C 1.608 177.182 175.510 0.107 0.000 1.031 259 N CA 1.235 54.327 53.050 0.070 0.000 0.852 259 N CB -0.562 37.965 38.487 0.066 0.000 1.018 259 N HN 0.389 nan 8.380 nan 0.000 0.423 260 D N 0.816 121.302 120.400 0.144 0.000 2.104 260 D HA -0.099 4.543 4.640 0.003 0.000 0.194 260 D C 2.198 178.541 176.300 0.072 0.000 0.994 260 D CA 0.605 54.759 54.000 0.257 0.000 0.830 260 D CB -0.341 40.644 40.800 0.307 0.000 0.959 260 D HN 0.251 nan 8.370 nan 0.000 0.452 261 L N 0.656 121.907 121.223 0.046 0.000 2.046 261 L HA -0.167 4.175 4.340 0.003 0.000 0.208 261 L C 2.403 179.285 176.870 0.020 0.000 1.077 261 L CA 1.159 56.006 54.840 0.011 0.000 0.747 261 L CB -0.330 41.742 42.059 0.021 0.000 0.896 261 L HN -0.019 nan 8.230 nan 0.000 0.432 262 K N 0.088 120.509 120.400 0.036 0.000 2.057 262 K HA -0.195 4.127 4.320 0.003 0.000 0.207 262 K C 1.996 178.616 176.600 0.032 0.000 1.049 262 K CA 1.418 57.731 56.287 0.043 0.000 0.931 262 K CB -0.161 32.367 32.500 0.047 0.000 0.714 262 K HN 0.373 nan 8.250 nan 0.000 0.440 263 E N 0.928 121.142 120.200 0.023 0.000 2.077 263 E HA -0.161 4.191 4.350 0.003 0.000 0.193 263 E C 2.101 178.643 176.600 -0.098 0.000 0.989 263 E CA 0.876 57.287 56.400 0.017 0.000 0.800 263 E CB -0.084 29.697 29.700 0.134 0.000 0.746 263 E HN 0.243 nan 8.360 nan 0.000 0.452 264 L N 0.619 121.695 121.223 -0.245 0.000 2.046 264 L HA -0.216 4.126 4.340 0.003 0.000 0.208 264 L C 2.474 179.340 176.870 -0.007 0.000 1.077 264 L CA 0.891 55.598 54.840 -0.222 0.000 0.747 264 L CB -0.380 41.587 42.059 -0.153 0.000 0.896 264 L HN 0.179 nan 8.230 nan 0.000 0.432 265 L N -0.435 120.848 121.223 0.100 0.000 1.989 265 L HA -0.262 4.080 4.340 0.003 0.000 0.211 265 L C 2.509 179.393 176.870 0.024 0.000 1.071 265 L CA 1.496 56.421 54.840 0.142 0.000 0.749 265 L CB -0.468 41.677 42.059 0.143 0.000 0.890 265 L HN 0.204 nan 8.230 nan 0.000 0.431 266 I N -0.986 119.599 120.570 0.025 0.000 2.208 266 I HA -0.348 3.824 4.170 0.003 0.000 0.245 266 I C 2.487 178.588 176.117 -0.027 0.000 1.097 266 I CA 1.497 62.803 61.300 0.009 0.000 1.363 266 I CB -0.308 37.713 38.000 0.035 0.000 1.051 266 I HN 0.137 nan 8.210 nan 0.000 0.413 267 F N 1.784 121.638 119.950 -0.160 0.000 2.161 267 F HA -0.194 4.336 4.527 0.004 0.000 0.300 267 F C 2.011 177.644 175.800 -0.279 0.000 1.089 267 F CA 1.597 59.480 58.000 -0.196 0.000 1.282 267 F CB -0.216 38.649 39.000 -0.226 0.000 1.010 267 F HN 0.091 nan 8.300 nan 0.000 0.485 268 N N 1.060 119.582 118.700 -0.297 0.000 2.313 268 N HA -0.027 4.715 4.740 0.003 0.000 0.207 268 N C -0.274 175.074 175.510 -0.271 0.000 1.141 268 N CA 0.257 53.022 53.050 -0.474 0.000 0.830 268 N CB 0.165 38.006 38.487 -1.077 0.000 1.008 268 N HN 0.085 nan 8.380 nan 0.000 0.481 269 K N 0.488 120.769 120.400 -0.198 0.000 3.071 269 K HA -0.153 4.169 4.320 0.003 0.000 0.265 269 K C -0.463 176.116 176.600 -0.036 0.000 1.060 269 K CA 0.751 56.970 56.287 -0.113 0.000 0.767 269 K CB -1.628 30.797 32.500 -0.124 0.000 1.241 269 K HN 0.363 nan 8.250 nan 0.000 0.486 270 Q N 0.485 120.289 119.800 0.005 0.000 2.245 270 Q HA 0.299 4.640 4.340 0.003 0.000 0.256 270 Q C 0.566 176.603 176.000 0.062 0.000 0.942 270 Q CA -0.445 55.403 55.803 0.076 0.000 0.896 270 Q CB 1.270 30.114 28.738 0.177 0.000 1.272 270 Q HN 0.197 nan 8.270 nan 0.000 0.442 271 Q N 0.460 120.298 119.800 0.063 0.000 2.395 271 Q HA 0.161 4.503 4.340 0.003 0.000 0.271 271 Q C -0.457 175.581 176.000 0.063 0.000 1.026 271 Q CA 0.071 55.906 55.803 0.052 0.000 0.900 271 Q CB 0.716 29.483 28.738 0.049 0.000 1.266 271 Q HN 0.292 nan 8.270 nan 0.000 0.430 272 V N 5.119 125.063 119.914 0.050 0.000 2.364 272 V HA 0.244 4.366 4.120 0.003 0.000 0.272 272 V C -1.649 174.472 176.094 0.044 0.000 1.036 272 V CA -1.359 60.972 62.300 0.051 0.000 0.880 272 V CB 0.636 32.484 31.823 0.043 0.000 0.991 272 V HN 0.747 nan 8.190 nan 0.000 0.460 273 P HA 0.306 nan 4.420 nan 0.000 0.276 273 P C -0.308 177.010 177.300 0.031 0.000 1.261 273 P CA -0.353 62.771 63.100 0.040 0.000 0.800 273 P CB 0.865 32.593 31.700 0.047 0.000 1.066 274 S N -1.143 114.572 115.700 0.025 0.000 2.586 274 S HA 0.629 5.101 4.470 0.003 0.000 0.274 274 S C 0.402 175.013 174.600 0.019 0.000 1.281 274 S CA 0.079 58.291 58.200 0.020 0.000 1.035 274 S CB 0.280 63.489 63.200 0.015 0.000 0.962 274 S HN 1.030 nan 8.310 nan 0.000 0.512 275 G N 1.647 110.457 108.800 0.016 0.000 3.225 275 G HA2 -0.088 3.874 3.960 0.003 0.000 0.686 275 G HA3 -0.088 3.874 3.960 0.003 0.000 0.686 275 G C -0.021 174.887 174.900 0.013 0.000 1.105 275 G CA -0.376 44.733 45.100 0.014 0.000 0.831 275 G HN 0.670 nan 8.290 nan 0.000 0.578 276 E N 0.797 121.002 120.200 0.009 0.000 2.077 276 E HA -0.130 4.222 4.350 0.003 0.000 0.193 276 E C 2.625 179.225 176.600 0.000 0.000 0.989 276 E CA 1.527 57.931 56.400 0.005 0.000 0.800 276 E CB -0.032 29.669 29.700 0.001 0.000 0.746 276 E HN 0.480 nan 8.360 nan 0.000 0.452 277 S N 0.602 116.301 115.700 -0.001 0.000 2.368 277 S HA -0.176 4.296 4.470 0.003 0.000 0.225 277 S C 2.099 176.700 174.600 0.002 0.000 1.030 277 S CA 1.021 59.218 58.200 -0.006 0.000 0.999 277 S CB -0.167 63.032 63.200 -0.002 0.000 0.844 277 S HN 0.390 nan 8.310 nan 0.000 0.459 278 A N 1.330 124.158 122.820 0.015 0.000 1.902 278 A HA -0.047 4.275 4.320 0.003 0.000 0.217 278 A C 2.053 179.654 177.584 0.028 0.000 1.181 278 A CA 1.194 53.247 52.037 0.027 0.000 0.623 278 A CB -0.714 18.306 19.000 0.035 0.000 0.818 278 A HN 0.480 nan 8.150 nan 0.000 0.443 279 I N -0.813 119.771 120.570 0.024 0.000 2.163 279 I HA -0.262 3.910 4.170 0.003 0.000 0.243 279 I C 2.443 178.566 176.117 0.011 0.000 1.085 279 I CA 1.437 62.754 61.300 0.029 0.000 1.347 279 I CB -0.341 37.676 38.000 0.028 0.000 1.044 279 I HN 0.414 nan 8.210 nan 0.000 0.408 280 L N 0.841 122.058 121.223 -0.009 0.000 2.012 280 L HA -0.254 4.088 4.340 0.003 0.000 0.210 280 L C 1.944 178.781 176.870 -0.055 0.000 1.073 280 L CA 2.060 56.877 54.840 -0.039 0.000 0.748 280 L CB -0.807 41.220 42.059 -0.054 0.000 0.891 280 L HN 0.177 nan 8.230 nan 0.000 0.431 281 D N -0.447 119.932 120.400 -0.035 0.000 2.123 281 D HA -0.172 4.470 4.640 0.003 0.000 0.196 281 D C 2.337 178.615 176.300 -0.038 0.000 0.992 281 D CA 1.373 55.352 54.000 -0.035 0.000 0.833 281 D CB -0.127 40.675 40.800 0.003 0.000 0.954 281 D HN 0.393 nan 8.370 nan 0.000 0.455 282 R N 0.170 120.668 120.500 -0.003 0.000 2.115 282 R HA -0.005 4.337 4.340 0.003 0.000 0.226 282 R C 2.328 178.575 176.300 -0.089 0.000 1.100 282 R CA 0.371 56.478 56.100 0.012 0.000 0.980 282 R CB -0.173 30.177 30.300 0.083 0.000 0.875 282 R HN 0.106 nan 8.270 nan 0.000 0.445 283 V N 1.075 120.931 119.914 -0.098 0.000 2.307 283 V HA -0.213 3.908 4.120 0.003 0.000 0.245 283 V C 2.472 178.305 176.094 -0.436 0.000 1.045 283 V CA 1.999 64.161 62.300 -0.230 0.000 1.024 283 V CB -0.653 31.135 31.823 -0.058 0.000 0.651 283 V HN 0.363 nan 8.190 nan 0.000 0.449 284 A N -0.168 122.488 122.820 -0.273 0.000 1.902 284 A HA -0.252 4.070 4.320 0.003 0.000 0.217 284 A C 1.976 179.350 177.584 -0.350 0.000 1.181 284 A CA 2.030 53.889 52.037 -0.296 0.000 0.623 284 A CB -0.651 18.229 19.000 -0.199 0.000 0.818 284 A HN 0.528 nan 8.150 nan 0.000 0.443 285 D N -0.236 120.022 120.400 -0.237 0.000 2.123 285 D HA -0.093 4.549 4.640 0.003 0.000 0.196 285 D C 2.097 178.274 176.300 -0.206 0.000 0.992 285 D CA 1.548 55.496 54.000 -0.086 0.000 0.833 285 D CB -0.732 40.122 40.800 0.090 0.000 0.954 285 D HN 0.422 nan 8.370 nan 0.000 0.455 286 G N 0.327 108.813 108.800 -0.523 0.000 2.422 286 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 286 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 286 G C 1.587 175.874 174.900 -1.023 0.000 1.146 286 G CA 0.519 45.079 45.100 -0.900 0.000 0.769 286 G HN 0.234 nan 8.290 nan 0.000 0.547 287 M N -0.018 118.891 119.600 -1.151 0.000 2.476 287 M HA 0.047 4.529 4.480 0.003 0.000 0.262 287 M C 2.277 178.329 176.300 -0.414 0.000 1.079 287 M CA 0.511 55.365 55.300 -0.742 0.000 1.104 287 M CB 0.215 32.479 32.600 -0.560 0.000 1.409 287 M HN 0.128 nan 8.290 nan 0.000 0.467 288 V N -1.477 118.136 119.914 -0.501 0.000 2.795 288 V HA -0.037 4.085 4.120 0.003 0.000 0.243 288 V C 1.336 177.093 176.094 -0.561 0.000 1.069 288 V CA 1.353 63.280 62.300 -0.621 0.000 1.089 288 V CB -0.126 31.108 31.823 -0.982 0.000 0.756 288 V HN 0.362 nan 8.190 nan 0.000 0.471 289 F N -0.030 119.861 119.950 -0.099 0.000 2.724 289 F HA 0.607 5.136 4.527 0.004 0.000 0.306 289 F C 1.228 177.023 175.800 -0.008 0.000 1.100 289 F CA 0.540 58.514 58.000 -0.043 0.000 1.255 289 F CB 0.773 39.755 39.000 -0.030 0.000 1.072 289 F HN 0.261 nan 8.300 nan 0.000 0.589 290 G N 1.074 109.963 108.800 0.148 0.000 2.662 290 G HA2 0.180 4.142 3.960 0.003 0.000 0.686 290 G HA3 0.180 4.142 3.960 0.003 0.000 0.686 290 G C -0.799 174.288 174.900 0.312 0.000 1.271 290 G CA -0.912 44.324 45.100 0.227 0.000 0.816 290 G HN 0.463 nan 8.290 nan 0.000 0.608 291 A N 0.364 123.424 122.820 0.401 0.000 2.366 291 A HA 0.691 5.013 4.320 0.003 0.000 0.272 291 A C 0.785 178.479 177.584 0.184 0.000 1.135 291 A CA -0.199 52.091 52.037 0.423 0.000 0.804 291 A CB 0.271 19.407 19.000 0.225 0.000 1.064 291 A HN 1.286 nan 8.150 nan 0.000 0.499 292 L N 2.834 124.148 121.223 0.152 0.000 2.416 292 L HA 0.169 4.511 4.340 0.003 0.000 0.272 292 L C 0.149 177.036 176.870 0.029 0.000 1.161 292 L CA 0.005 54.867 54.840 0.037 0.000 0.845 292 L CB 0.354 42.425 42.059 0.019 0.000 1.119 292 L HN 0.581 nan 8.230 nan 0.000 0.464 293 L N 4.296 125.516 121.223 -0.004 0.000 2.418 293 L HA 0.346 4.688 4.340 0.003 0.000 0.265 293 L C -1.895 174.970 176.870 -0.007 0.000 1.143 293 L CA -1.894 52.941 54.840 -0.009 0.000 0.809 293 L CB 0.419 42.468 42.059 -0.017 0.000 1.124 293 L HN 0.382 nan 8.230 nan 0.000 0.456 294 P HA -0.040 nan 4.420 nan 0.000 0.269 294 P C -0.523 176.775 177.300 -0.004 0.000 1.215 294 P CA -0.589 62.510 63.100 -0.002 0.000 0.780 294 P CB 0.358 32.053 31.700 -0.009 0.000 0.898 295 C N 3.114 122.416 119.300 0.004 0.000 2.538 295 C HA -0.035 4.427 4.460 0.003 0.000 0.408 295 C C 2.064 177.052 174.990 -0.004 0.000 1.421 295 C CA 0.163 59.183 59.018 0.002 0.000 1.642 295 C CB -1.437 26.310 27.740 0.012 0.000 2.553 295 C HN 0.774 nan 8.230 nan 0.000 0.604 296 E N 2.470 122.666 120.200 -0.007 0.000 2.418 296 E HA -0.127 4.225 4.350 0.003 0.000 0.197 296 E C 1.234 177.831 176.600 -0.004 0.000 1.026 296 E CA 1.272 57.667 56.400 -0.008 0.000 0.862 296 E CB 0.019 29.713 29.700 -0.010 0.000 0.799 296 E HN 0.903 nan 8.360 nan 0.000 0.518 297 E N 0.053 120.252 120.200 -0.001 0.000 2.201 297 E HA 0.009 4.361 4.350 0.003 0.000 0.193 297 E C 1.873 178.475 176.600 0.002 0.000 0.957 297 E CA 1.024 57.425 56.400 0.002 0.000 0.858 297 E CB 0.580 30.283 29.700 0.005 0.000 0.816 297 E HN 0.523 nan 8.360 nan 0.000 0.475 298 C N -0.850 118.452 119.300 0.002 0.000 3.785 298 C HA 0.362 4.824 4.460 0.003 0.000 0.312 298 C C 1.268 176.256 174.990 -0.004 0.000 1.566 298 C CA 0.161 59.178 59.018 -0.001 0.000 1.837 298 C CB 0.120 27.862 27.740 0.002 0.000 2.826 298 C HN 0.346 nan 8.230 nan 0.000 0.667 299 S N -0.511 115.188 115.700 -0.003 0.000 3.261 299 S HA -0.069 4.403 4.470 0.003 0.000 0.287 299 S C 0.618 175.218 174.600 -0.000 0.000 1.281 299 S CA 1.252 59.449 58.200 -0.005 0.000 1.053 299 S CB -2.652 60.542 63.200 -0.011 0.000 1.251 299 S HN 2.115 nan 8.310 nan 0.000 0.659 300 G N 0.497 109.301 108.800 0.007 0.000 2.651 300 G HA2 0.426 4.388 3.960 0.003 0.000 0.260 300 G HA3 0.426 4.388 3.960 0.003 0.000 0.260 300 G C -0.316 174.601 174.900 0.028 0.000 1.216 300 G CA 0.012 45.122 45.100 0.015 0.000 0.913 300 G HN 0.723 nan 8.290 nan 0.000 0.535 301 Q N -0.704 119.120 119.800 0.041 0.000 2.294 301 Q HA 0.420 4.762 4.340 0.003 0.000 0.257 301 Q C -0.520 175.533 176.000 0.089 0.000 0.955 301 Q CA -0.430 55.410 55.803 0.061 0.000 0.936 301 Q CB 1.041 29.817 28.738 0.063 0.000 1.188 301 Q HN 0.245 nan 8.270 nan 0.000 0.420 302 L N 4.060 125.344 121.223 0.102 0.000 2.397 302 L HA 0.377 4.718 4.340 0.003 0.000 0.271 302 L C -0.612 176.404 176.870 0.244 0.000 1.148 302 L CA 0.135 55.071 54.840 0.161 0.000 0.825 302 L CB 1.294 43.428 42.059 0.126 0.000 1.117 302 L HN 0.504 nan 8.230 nan 0.000 0.456 303 V N 3.441 123.529 119.914 0.290 0.000 2.656 303 V HA 0.302 4.424 4.120 0.003 0.000 0.307 303 V C -0.418 175.835 176.094 0.266 0.000 1.051 303 V CA -0.881 61.589 62.300 0.283 0.000 0.893 303 V CB 1.700 33.620 31.823 0.161 0.000 0.999 303 V HN 0.475 nan 8.190 nan 0.000 0.426 304 F N 6.456 126.410 119.950 0.008 0.000 2.578 304 F HA 0.389 4.918 4.527 0.003 0.000 0.381 304 F C 0.348 176.038 175.800 -0.182 0.000 1.069 304 F CA 0.432 58.167 58.000 -0.442 0.000 1.231 304 F CB 0.176 38.894 39.000 -0.470 0.000 1.086 304 F HN 0.369 nan 8.300 nan 0.000 0.564 305 K N 3.190 123.064 120.400 -0.875 0.000 2.313 305 K HA 0.254 4.576 4.320 0.003 0.000 0.235 305 K C 1.007 176.887 176.600 -1.200 0.000 1.035 305 K CA 0.065 55.893 56.287 -0.764 0.000 0.868 305 K CB 1.151 33.452 32.500 -0.332 0.000 1.232 305 K HN 0.555 nan 8.250 nan 0.000 0.459 306 S N -0.040 115.278 115.700 -0.638 0.000 2.400 306 S HA -0.181 4.291 4.470 0.003 0.000 0.232 306 S C 0.968 175.378 174.600 -0.317 0.000 1.025 306 S CA 1.914 59.851 58.200 -0.439 0.000 0.993 306 S CB -0.263 62.841 63.200 -0.161 0.000 0.808 306 S HN 0.684 nan 8.310 nan 0.000 0.478 307 D N 0.930 121.193 120.400 -0.229 0.000 2.417 307 D HA 0.503 5.145 4.640 0.003 0.000 0.207 307 D C 0.503 176.739 176.300 -0.107 0.000 1.075 307 D CA 0.525 54.465 54.000 -0.099 0.000 0.851 307 D CB 0.464 41.255 40.800 -0.015 0.000 0.976 307 D HN 0.606 nan 8.370 nan 0.000 0.505 308 A N -0.615 122.094 122.820 -0.184 0.000 2.522 308 A HA 0.458 4.780 4.320 0.003 0.000 0.291 308 A C -2.015 175.413 177.584 -0.260 0.000 1.039 308 A CA -0.968 50.944 52.037 -0.208 0.000 0.643 308 A CB 0.053 18.849 19.000 -0.339 0.000 1.310 308 A HN 0.026 nan 8.150 nan 0.000 0.436 309 Y N -0.132 120.095 120.300 -0.121 0.000 2.319 309 Y HA 0.512 5.064 4.550 0.003 0.000 0.328 309 Y C -0.408 175.402 175.900 -0.149 0.000 1.133 309 Y CA 1.067 59.154 58.100 -0.021 0.000 1.265 309 Y CB 0.698 39.170 38.460 0.020 0.000 1.218 309 Y HN 0.518 nan 8.280 nan 0.000 0.508 310 Y N 1.260 121.618 120.300 0.096 0.000 2.376 310 Y HA 0.339 4.891 4.550 0.003 0.000 0.340 310 Y C 0.046 175.985 175.900 0.064 0.000 0.965 310 Y CA -1.248 56.880 58.100 0.048 0.000 1.078 310 Y CB 1.288 39.743 38.460 -0.008 0.000 1.193 310 Y HN 0.681 nan 8.280 nan 0.000 0.452 311 C N 2.564 121.967 119.300 0.172 0.000 2.662 311 C HA 0.250 4.712 4.460 0.003 0.000 0.420 311 C C 1.511 176.571 174.990 0.117 0.000 1.314 311 C CA 0.716 59.806 59.018 0.120 0.000 1.963 311 C CB -0.517 27.265 27.740 0.071 0.000 2.686 311 C HN 1.019 nan 8.230 nan 0.000 0.609 312 T N 2.201 116.806 114.554 0.085 0.000 3.129 312 T HA 0.329 4.681 4.350 0.003 0.000 0.267 312 T C 0.679 175.399 174.700 0.034 0.000 1.018 312 T CA 0.311 62.445 62.100 0.058 0.000 0.903 312 T CB -0.094 68.804 68.868 0.051 0.000 1.067 312 T HN 0.958 nan 8.240 nan 0.000 0.549 313 G N 0.385 109.204 108.800 0.032 0.000 2.580 313 G HA2 0.486 4.448 3.960 0.003 0.000 0.278 313 G HA3 0.486 4.448 3.960 0.003 0.000 0.278 313 G C -1.054 173.846 174.900 0.001 0.000 1.212 313 G CA -0.587 44.520 45.100 0.012 0.000 0.939 313 G HN 0.337 nan 8.290 nan 0.000 0.513 314 D N -0.036 120.353 120.400 -0.019 0.000 2.344 314 D HA 0.233 4.875 4.640 0.003 0.000 0.239 314 D C 1.278 177.557 176.300 -0.035 0.000 1.064 314 D CA -0.482 53.496 54.000 -0.036 0.000 0.829 314 D CB 2.288 43.043 40.800 -0.075 0.000 1.129 314 D HN 0.007 nan 8.370 nan 0.000 0.506 315 V N 1.877 121.781 119.914 -0.017 0.000 2.323 315 V HA -0.090 4.032 4.120 0.003 0.000 0.244 315 V C 1.380 177.459 176.094 -0.025 0.000 1.041 315 V CA 1.697 63.993 62.300 -0.006 0.000 1.025 315 V CB -0.221 31.614 31.823 0.021 0.000 0.656 315 V HN 0.737 nan 8.190 nan 0.000 0.451 316 T N -4.116 110.410 114.554 -0.047 0.000 2.716 316 T HA 0.663 5.015 4.350 0.003 0.000 0.286 316 T C 0.808 175.301 174.700 -0.345 0.000 1.052 316 T CA 0.032 62.047 62.100 -0.142 0.000 1.024 316 T CB 1.773 70.671 68.868 0.049 0.000 1.349 316 T HN 0.075 nan 8.240 nan 0.000 0.525 317 A N -0.506 121.811 122.820 -0.839 0.000 2.121 317 A HA 0.124 4.446 4.320 0.003 0.000 0.218 317 A C 1.360 178.403 177.584 -0.902 0.000 1.154 317 A CA 0.615 52.020 52.037 -1.053 0.000 0.679 317 A CB -0.795 17.280 19.000 -1.542 0.000 0.795 317 A HN 0.832 nan 8.150 nan 0.000 0.458 318 W N -1.329 119.974 121.300 0.005 0.000 2.714 318 W HA 0.290 4.950 4.660 -0.000 0.000 0.353 318 W C -0.624 175.898 176.519 0.006 0.000 0.999 318 W CA -0.121 57.227 57.345 0.005 0.000 1.629 318 W CB -0.346 29.116 29.460 0.004 0.000 1.106 318 W HN 0.050 nan 8.180 nan 0.000 0.545 319 T N 2.086 116.727 114.554 0.145 0.000 2.928 319 T HA 0.258 4.610 4.350 0.003 0.000 0.296 319 T C -0.060 174.666 174.700 0.043 0.000 1.000 319 T CA -0.543 61.619 62.100 0.103 0.000 0.989 319 T CB 2.551 71.492 68.868 0.121 0.000 1.005 319 T HN -0.401 nan 8.240 nan 0.000 0.442 320 K N 1.256 121.680 120.400 0.040 0.000 2.218 320 K HA 0.304 4.626 4.320 0.003 0.000 0.276 320 K C 0.436 177.056 176.600 0.033 0.000 1.022 320 K CA -0.524 55.779 56.287 0.026 0.000 0.946 320 K CB 1.228 33.745 32.500 0.027 0.000 1.000 320 K HN 0.719 nan 8.250 nan 0.000 0.468 321 C N 3.252 122.570 119.300 0.030 0.000 2.662 321 C HA 0.136 4.598 4.460 0.003 0.000 0.420 321 C C 1.561 176.582 174.990 0.052 0.000 1.314 321 C CA -0.004 59.035 59.018 0.036 0.000 1.963 321 C CB -0.696 27.063 27.740 0.032 0.000 2.686 321 C HN 0.785 nan 8.230 nan 0.000 0.609 322 M N 4.634 124.264 119.600 0.050 0.000 2.356 322 M HA 0.127 4.608 4.480 0.003 0.000 0.262 322 M C 0.272 176.603 176.300 0.052 0.000 1.097 322 M CA -0.071 55.268 55.300 0.065 0.000 0.991 322 M CB 0.209 32.840 32.600 0.052 0.000 1.450 322 M HN 0.521 nan 8.290 nan 0.000 0.495 323 V N 2.766 122.701 119.914 0.035 0.000 2.720 323 V HA -0.050 4.072 4.120 0.003 0.000 0.307 323 V C 0.227 176.295 176.094 -0.042 0.000 1.071 323 V CA 0.851 63.151 62.300 0.001 0.000 1.199 323 V CB 0.229 32.055 31.823 0.006 0.000 0.900 323 V HN 0.302 nan 8.190 nan 0.000 0.494 324 K N 3.195 123.522 120.400 -0.121 0.000 2.550 324 K HA 0.605 4.927 4.320 0.003 0.000 0.252 324 K C -1.192 175.281 176.600 -0.210 0.000 0.943 324 K CA -0.445 55.655 56.287 -0.311 0.000 0.806 324 K CB 2.316 34.522 32.500 -0.490 0.000 1.289 324 K HN 0.722 nan 8.250 nan 0.000 0.435 325 T N 1.722 116.171 114.554 -0.175 0.000 2.942 325 T HA 0.194 4.546 4.350 0.003 0.000 0.327 325 T C -0.297 174.404 174.700 0.002 0.000 1.360 325 T CA -0.390 61.662 62.100 -0.079 0.000 1.055 325 T CB 1.902 70.742 68.868 -0.046 0.000 1.261 325 T HN 0.692 nan 8.240 nan 0.000 0.485 326 Q N 1.190 120.996 119.800 0.009 0.000 2.425 326 Q HA 0.125 4.467 4.340 0.003 0.000 0.204 326 Q C 0.480 176.528 176.000 0.080 0.000 0.933 326 Q CA 0.603 56.453 55.803 0.079 0.000 0.939 326 Q CB 0.424 29.180 28.738 0.031 0.000 1.044 326 Q HN 0.759 nan 8.270 nan 0.000 0.513 327 T N -0.911 113.653 114.554 0.016 0.000 3.514 327 T HA 0.325 4.677 4.350 0.003 0.000 0.259 327 T C -2.540 172.117 174.700 -0.072 0.000 1.466 327 T CA -1.629 60.455 62.100 -0.025 0.000 1.562 327 T CB 0.580 69.439 68.868 -0.015 0.000 0.924 327 T HN -0.094 nan 8.240 nan 0.000 0.678 328 P HA 0.272 nan 4.420 nan 0.000 0.272 328 P C -0.373 176.845 177.300 -0.137 0.000 1.223 328 P CA -0.501 62.492 63.100 -0.178 0.000 0.784 328 P CB 0.717 32.198 31.700 -0.365 0.000 0.923 329 N N 2.462 121.109 118.700 -0.089 0.000 2.492 329 N HA 0.113 4.855 4.740 0.003 0.000 0.262 329 N C 0.493 175.970 175.510 -0.055 0.000 1.202 329 N CA 0.261 53.277 53.050 -0.057 0.000 0.926 329 N CB 0.408 38.873 38.487 -0.037 0.000 1.078 329 N HN 0.306 nan 8.380 nan 0.000 0.454 330 R N 1.051 121.535 120.500 -0.026 0.000 2.888 330 R HA 0.499 4.841 4.340 0.003 0.000 0.266 330 R C 0.080 176.393 176.300 0.022 0.000 1.020 330 R CA -0.701 55.402 56.100 0.005 0.000 0.963 330 R CB 2.040 32.356 30.300 0.026 0.000 1.197 330 R HN 0.662 nan 8.270 nan 0.000 0.481 331 K N -0.236 120.192 120.400 0.046 0.000 2.433 331 K HA 0.430 4.752 4.320 0.003 0.000 0.252 331 K C -0.576 176.077 176.600 0.088 0.000 1.015 331 K CA -0.953 55.361 56.287 0.045 0.000 0.860 331 K CB 1.485 33.994 32.500 0.014 0.000 1.359 331 K HN 0.170 nan 8.250 nan 0.000 0.452 332 E N 1.028 121.276 120.200 0.080 0.000 2.392 332 E HA -0.047 4.305 4.350 0.003 0.000 0.264 332 E C -0.732 175.970 176.600 0.169 0.000 1.024 332 E CA -0.136 56.339 56.400 0.125 0.000 0.903 332 E CB 0.575 30.330 29.700 0.092 0.000 0.963 332 E HN 0.481 nan 8.360 nan 0.000 0.432 333 W N 3.662 124.979 121.300 0.029 0.000 2.216 333 W HA 0.152 4.814 4.660 0.003 0.000 0.326 333 W C -1.032 175.520 176.519 0.055 0.000 1.319 333 W CA -0.232 57.136 57.345 0.038 0.000 1.213 333 W CB 0.757 30.229 29.460 0.019 0.000 1.171 333 W HN 0.097 nan 8.180 nan 0.000 0.557 334 V N 5.567 125.312 119.914 -0.282 0.000 2.448 334 V HA 0.235 4.357 4.120 0.003 0.000 0.295 334 V C 0.015 176.009 176.094 -0.166 0.000 1.025 334 V CA -0.535 61.721 62.300 -0.073 0.000 0.859 334 V CB 1.873 33.748 31.823 0.087 0.000 0.988 334 V HN 0.456 nan 8.190 nan 0.000 0.431 335 T N 7.188 121.738 114.554 -0.008 0.000 2.770 335 T HA 0.409 4.761 4.350 0.003 0.000 0.297 335 T C -2.486 172.162 174.700 -0.088 0.000 0.997 335 T CA -1.075 61.007 62.100 -0.030 0.000 0.949 335 T CB 1.398 70.337 68.868 0.119 0.000 0.941 335 T HN 0.426 nan 8.240 nan 0.000 0.457 336 P HA 0.221 nan 4.420 nan 0.000 0.269 336 P C 1.141 178.425 177.300 -0.026 0.000 1.217 336 P CA -0.206 62.762 63.100 -0.221 0.000 0.783 336 P CB 0.520 31.979 31.700 -0.402 0.000 0.898 337 K N 1.776 122.152 120.400 -0.040 0.000 2.074 337 K HA -0.245 4.077 4.320 0.003 0.000 0.209 337 K C 1.724 178.302 176.600 -0.037 0.000 1.048 337 K CA 2.164 58.437 56.287 -0.023 0.000 0.926 337 K CB -1.616 30.867 32.500 -0.028 0.000 0.713 337 K HN 0.577 nan 8.250 nan 0.000 0.444 338 E N -0.584 119.562 120.200 -0.090 0.000 2.153 338 E HA -0.012 4.340 4.350 0.003 0.000 0.194 338 E C 1.680 178.100 176.600 -0.300 0.000 0.988 338 E CA 1.306 57.580 56.400 -0.210 0.000 0.811 338 E CB -0.321 29.181 29.700 -0.330 0.000 0.746 338 E HN 0.716 nan 8.360 nan 0.000 0.466 339 F N 0.105 120.011 119.950 -0.073 0.000 2.416 339 F HA 0.115 4.644 4.527 0.004 0.000 0.296 339 F C 2.055 177.844 175.800 -0.018 0.000 1.099 339 F CA 0.415 58.389 58.000 -0.044 0.000 1.427 339 F CB 0.037 39.002 39.000 -0.059 0.000 1.079 339 F HN -0.137 nan 8.300 nan 0.000 0.536 340 R N 0.598 121.177 120.500 0.131 0.000 2.152 340 R HA -0.137 4.205 4.340 0.003 0.000 0.232 340 R C 1.068 177.400 176.300 0.053 0.000 1.117 340 R CA 1.417 57.564 56.100 0.079 0.000 0.981 340 R CB -0.438 29.888 30.300 0.044 0.000 0.870 340 R HN 0.410 nan 8.270 nan 0.000 0.451 341 E N 0.218 120.439 120.200 0.034 0.000 2.444 341 E HA 0.050 4.402 4.350 0.003 0.000 0.191 341 E C 1.393 178.043 176.600 0.083 0.000 1.041 341 E CA -0.186 56.247 56.400 0.056 0.000 0.883 341 E CB 0.242 29.970 29.700 0.046 0.000 1.024 341 E HN 0.306 nan 8.360 nan 0.000 0.470 342 I N 0.578 121.174 120.570 0.043 0.000 2.394 342 I HA -0.250 3.921 4.170 0.003 0.000 0.251 342 I C 2.309 178.444 176.117 0.031 0.000 1.136 342 I CA 0.808 62.113 61.300 0.009 0.000 1.425 342 I CB 0.154 38.161 38.000 0.012 0.000 1.079 342 I HN 0.072 nan 8.210 nan 0.000 0.425 343 S N -0.184 115.552 115.700 0.061 0.000 2.368 343 S HA -0.262 4.210 4.470 0.003 0.000 0.224 343 S C 2.033 176.666 174.600 0.054 0.000 1.029 343 S CA 1.414 59.644 58.200 0.049 0.000 0.988 343 S CB -0.446 62.787 63.200 0.056 0.000 0.838 343 S HN 0.626 nan 8.310 nan 0.000 0.462 344 Y N 2.206 122.495 120.300 -0.018 0.000 2.128 344 Y HA -0.103 4.449 4.550 0.003 0.000 0.284 344 Y C 1.862 177.745 175.900 -0.028 0.000 1.154 344 Y CA 1.783 59.870 58.100 -0.021 0.000 1.149 344 Y CB -0.595 37.852 38.460 -0.021 0.000 0.976 344 Y HN 0.232 nan 8.280 nan 0.000 0.505 345 L N 0.194 121.350 121.223 -0.112 0.000 2.042 345 L HA -0.267 4.075 4.340 0.003 0.000 0.210 345 L C 2.391 179.141 176.870 -0.201 0.000 1.076 345 L CA 1.976 56.697 54.840 -0.199 0.000 0.749 345 L CB -0.533 41.488 42.059 -0.064 0.000 0.893 345 L HN 0.208 nan 8.230 nan 0.000 0.432 346 K N -0.370 119.954 120.400 -0.127 0.000 2.262 346 K HA -0.027 4.294 4.320 0.003 0.000 0.200 346 K C 1.670 178.207 176.600 -0.106 0.000 1.049 346 K CA 0.716 56.944 56.287 -0.097 0.000 0.979 346 K CB 0.273 32.740 32.500 -0.054 0.000 0.773 346 K HN 0.270 nan 8.250 nan 0.000 0.474 347 K N -0.532 119.794 120.400 -0.123 0.000 2.464 347 K HA 0.226 4.548 4.320 0.003 0.000 0.206 347 K C 1.258 177.783 176.600 -0.125 0.000 1.186 347 K CA 0.066 56.296 56.287 -0.095 0.000 0.990 347 K CB 0.874 33.346 32.500 -0.047 0.000 1.003 347 K HN -0.053 nan 8.250 nan 0.000 0.562 348 L N 0.156 121.240 121.223 -0.232 0.000 2.948 348 L HA 0.223 4.565 4.340 0.003 0.000 0.259 348 L C 0.272 176.922 176.870 -0.366 0.000 1.136 348 L CA -0.116 54.584 54.840 -0.233 0.000 0.959 348 L CB 0.757 42.756 42.059 -0.101 0.000 1.370 348 L HN -0.083 nan 8.230 nan 0.000 0.552 349 K N 2.405 122.463 120.400 -0.570 0.000 2.262 349 K HA 0.459 4.781 4.320 0.003 0.000 0.282 349 K C -0.846 175.618 176.600 -0.227 0.000 1.066 349 K CA -0.241 55.750 56.287 -0.492 0.000 0.901 349 K CB 1.084 33.198 32.500 -0.643 0.000 1.089 349 K HN -0.041 nan 8.250 nan 0.000 0.476 350 V N 0.668 120.503 119.914 -0.132 0.000 2.962 350 V HA 0.481 4.603 4.120 0.003 0.000 0.313 350 V C -0.670 175.393 176.094 -0.051 0.000 1.099 350 V CA -1.314 60.935 62.300 -0.084 0.000 0.971 350 V CB 1.568 33.350 31.823 -0.068 0.000 1.028 350 V HN 0.755 nan 8.190 nan 0.000 0.430 351 K N 2.337 122.712 120.400 -0.042 0.000 2.412 351 K HA 0.197 4.519 4.320 0.003 0.000 0.281 351 K C 0.317 176.905 176.600 -0.021 0.000 1.027 351 K CA -0.230 56.041 56.287 -0.026 0.000 0.989 351 K CB 0.516 33.002 32.500 -0.024 0.000 0.935 351 K HN 0.878 nan 8.250 nan 0.000 0.475 352 K N 3.576 123.969 120.400 -0.012 0.000 2.550 352 K HA -0.154 4.168 4.320 0.003 0.000 0.280 352 K C -0.371 176.223 176.600 -0.011 0.000 0.987 352 K CA 0.728 57.010 56.287 -0.009 0.000 1.048 352 K CB 0.390 32.889 32.500 -0.001 0.000 0.879 352 K HN 0.705 nan 8.250 nan 0.000 0.491 353 Q N 2.256 122.048 119.800 -0.014 0.000 2.552 353 Q HA 0.362 4.704 4.340 0.003 0.000 0.289 353 Q C -1.288 174.705 176.000 -0.011 0.000 1.097 353 Q CA -1.161 54.633 55.803 -0.014 0.000 0.812 353 Q CB 1.314 30.038 28.738 -0.022 0.000 1.460 353 Q HN 0.381 nan 8.270 nan 0.000 0.452 354 D N 1.051 121.446 120.400 -0.007 0.000 2.210 354 D HA 0.223 4.865 4.640 0.003 0.000 0.249 354 D C -0.521 175.767 176.300 -0.020 0.000 1.078 354 D CA -0.441 53.561 54.000 0.003 0.000 0.875 354 D CB 1.219 42.031 40.800 0.020 0.000 1.175 354 D HN 0.381 nan 8.370 nan 0.000 0.440 355 R N 1.941 122.423 120.500 -0.031 0.000 2.570 355 R HA 0.178 4.520 4.340 0.003 0.000 0.277 355 R C -0.645 175.572 176.300 -0.140 0.000 1.039 355 R CA 0.283 56.300 56.100 -0.138 0.000 1.065 355 R CB -0.002 30.180 30.300 -0.196 0.000 0.964 355 R HN 0.427 nan 8.270 nan 0.000 0.428 356 I N 5.284 125.720 120.570 -0.224 0.000 2.412 356 I HA 0.298 4.470 4.170 0.003 0.000 0.296 356 I C -0.526 175.406 176.117 -0.309 0.000 0.987 356 I CA -0.640 60.581 61.300 -0.132 0.000 1.180 356 I CB 1.070 39.027 38.000 -0.073 0.000 1.340 356 I HN 0.475 nan 8.210 nan 0.000 0.455 357 F N 5.207 125.156 119.950 -0.002 0.000 2.458 357 F HA 0.506 5.035 4.527 0.003 0.000 0.330 357 F C -1.802 173.998 175.800 -0.001 0.000 1.082 357 F CA -2.040 55.959 58.000 -0.001 0.000 0.995 357 F CB 0.643 39.643 39.000 -0.001 0.000 1.170 357 F HN 0.243 nan 8.300 nan 0.000 0.478 358 P HA 0.215 nan 4.420 nan 0.000 0.268 358 P C -2.218 175.140 177.300 0.097 0.000 1.205 358 P CA -0.730 62.424 63.100 0.090 0.000 0.771 358 P CB -0.214 31.528 31.700 0.070 0.000 0.858 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 63.128 63.100 0.047 0.000 0.800 359 P CB 0.000 31.719 31.700 0.031 0.000 0.726