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 1oed_1_C DATA FIRST_RESID 225 DATA SEQUENCE PLFYVINFIT PCVLISFLAS LAFYLPAESG EKMSTAISVL LAQAVFLLLT DATA SEQUENCE SQRLPETALA VPLIGKYLMF IMSLVTGVIV NCGIVLNFHF RTXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXGQTID RLSMFIITPV MVLGTIFIFV DATA SEQUENCE MGNFNHPPAK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P C 0.000 177.150 177.300 -0.250 0.000 1.155 225 P CA 0.000 62.944 63.100 -0.260 0.000 0.800 225 P CB 0.000 31.551 31.700 -0.248 0.000 0.726 226 L N 0.110 121.168 121.223 -0.275 0.000 2.650 226 L HA 0.259 4.599 4.340 0.000 0.000 0.235 226 L C 1.525 178.358 176.870 -0.063 0.000 1.149 226 L CA 0.810 55.557 54.840 -0.156 0.000 0.887 226 L CB -0.482 41.488 42.059 -0.148 0.000 1.021 226 L HN 0.361 nan 8.230 nan 0.000 0.441 227 F N -2.202 117.605 119.950 -0.238 0.000 2.367 227 F HA -0.179 4.348 4.527 0.000 0.000 0.298 227 F C 1.603 177.284 175.800 -0.197 0.000 1.094 227 F CA 0.459 58.315 58.000 -0.239 0.000 1.409 227 F CB 0.029 38.847 39.000 -0.303 0.000 1.064 227 F HN 0.170 nan 8.300 nan 0.000 0.528 228 Y N -1.033 119.261 120.300 -0.011 0.000 2.314 228 Y HA -0.156 4.394 4.550 0.000 0.000 0.294 228 Y C 2.303 178.011 175.900 -0.319 0.000 1.119 228 Y CA 0.135 58.059 58.100 -0.294 0.000 1.179 228 Y CB -0.338 38.041 38.460 -0.136 0.000 1.025 228 Y HN -0.213 nan 8.280 nan 0.000 0.541 229 V N 0.540 120.502 119.914 0.080 0.000 2.343 229 V HA -0.324 3.796 4.120 0.000 0.000 0.247 229 V C 2.098 178.226 176.094 0.057 0.000 1.051 229 V CA 1.575 63.933 62.300 0.097 0.000 1.036 229 V CB -0.802 31.062 31.823 0.069 0.000 0.654 229 V HN 0.377 nan 8.190 nan 0.000 0.451 230 I N 1.002 121.591 120.570 0.032 0.000 2.094 230 I HA -0.390 3.780 4.170 0.000 0.000 0.236 230 I C 2.500 178.626 176.117 0.015 0.000 1.016 230 I CA 2.332 63.649 61.300 0.029 0.000 1.294 230 I CB -0.613 37.412 38.000 0.041 0.000 1.006 230 I HN 0.391 nan 8.210 nan 0.000 0.397 231 N N 0.118 118.781 118.700 -0.062 0.000 2.216 231 N HA -0.077 4.663 4.740 0.000 0.000 0.183 231 N C 1.886 177.546 175.510 0.250 0.000 1.017 231 N CA 1.416 54.454 53.050 -0.020 0.000 0.861 231 N CB -0.305 38.058 38.487 -0.207 0.000 0.986 231 N HN 0.424 nan 8.380 nan 0.000 0.428 232 F N 0.236 120.229 119.950 0.073 0.000 2.234 232 F HA -0.020 4.507 4.527 0.000 0.000 0.296 232 F C 2.190 178.016 175.800 0.044 0.000 1.089 232 F CA -0.231 57.806 58.000 0.062 0.000 1.343 232 F CB 0.045 39.094 39.000 0.080 0.000 1.040 232 F HN -0.046 nan 8.300 nan 0.000 0.498 233 I N 1.031 121.731 120.570 0.218 0.000 2.226 233 I HA -0.235 3.935 4.170 0.000 0.000 0.245 233 I C 2.271 178.442 176.117 0.089 0.000 1.100 233 I CA 1.833 63.195 61.300 0.104 0.000 1.374 233 I CB -1.135 36.895 38.000 0.052 0.000 1.057 233 I HN -0.029 nan 8.210 nan 0.000 0.413 234 T N 2.426 117.039 114.554 0.099 0.000 2.833 234 T HA -0.052 4.298 4.350 0.000 0.000 0.269 234 T C -0.682 174.081 174.700 0.105 0.000 1.054 234 T CA 1.603 63.751 62.100 0.080 0.000 1.135 234 T CB -1.181 67.727 68.868 0.067 0.000 0.869 234 T HN 0.341 nan 8.240 nan 0.000 0.466 235 P HA 0.004 nan 4.420 nan 0.000 0.216 235 P C 1.871 179.240 177.300 0.115 0.000 1.153 235 P CA 0.644 63.829 63.100 0.142 0.000 0.844 235 P CB -0.370 31.426 31.700 0.160 0.000 0.787 236 C N 0.058 119.416 119.300 0.097 0.000 2.453 236 C HA -0.075 4.385 4.460 0.000 0.000 0.277 236 C C 2.841 177.867 174.990 0.060 0.000 1.262 236 C CA 1.204 60.261 59.018 0.065 0.000 1.718 236 C CB -1.487 26.279 27.740 0.042 0.000 2.031 236 C HN 0.161 nan 8.230 nan 0.000 0.480 237 V N 1.158 121.107 119.914 0.058 0.000 2.261 237 V HA -0.178 3.942 4.120 0.000 0.000 0.246 237 V C 2.317 178.469 176.094 0.096 0.000 1.047 237 V CA 2.511 64.842 62.300 0.052 0.000 1.015 237 V CB -1.371 30.471 31.823 0.033 0.000 0.642 237 V HN 0.587 nan 8.190 nan 0.000 0.446 238 L N -0.126 121.171 121.223 0.123 0.000 2.083 238 L HA -0.074 4.266 4.340 0.000 0.000 0.209 238 L C 2.695 179.743 176.870 0.297 0.000 1.083 238 L CA 2.131 57.108 54.840 0.228 0.000 0.752 238 L CB -0.706 41.465 42.059 0.187 0.000 0.899 238 L HN 0.309 nan 8.230 nan 0.000 0.433 239 I N -0.586 120.077 120.570 0.154 0.000 2.493 239 I HA -0.234 3.936 4.170 0.000 0.000 0.254 239 I C 2.343 178.448 176.117 -0.021 0.000 1.160 239 I CA 0.896 62.237 61.300 0.068 0.000 1.445 239 I CB 0.156 38.193 38.000 0.060 0.000 1.086 239 I HN 0.192 nan 8.210 nan 0.000 0.433 240 S N 0.834 116.543 115.700 0.016 0.000 2.423 240 S HA -0.190 4.280 4.470 0.000 0.000 0.231 240 S C 1.694 176.254 174.600 -0.067 0.000 1.014 240 S CA 1.456 59.634 58.200 -0.037 0.000 0.965 240 S CB -0.464 62.743 63.200 0.012 0.000 0.785 240 S HN 0.693 nan 8.310 nan 0.000 0.495 241 F N 2.552 122.448 119.950 -0.090 0.000 2.186 241 F HA -0.018 4.509 4.527 0.000 0.000 0.299 241 F C 1.591 177.323 175.800 -0.113 0.000 1.090 241 F CA 0.936 58.881 58.000 -0.092 0.000 1.307 241 F CB -0.392 38.574 39.000 -0.055 0.000 1.019 241 F HN 0.064 nan 8.300 nan 0.000 0.489 242 L N 0.896 121.658 121.223 -0.768 0.000 1.994 242 L HA -0.168 4.172 4.340 0.000 0.000 0.208 242 L C 2.952 179.453 176.870 -0.615 0.000 1.071 242 L CA 1.464 55.822 54.840 -0.803 0.000 0.745 242 L CB -1.570 40.252 42.059 -0.395 0.000 0.892 242 L HN 0.318 nan 8.230 nan 0.000 0.431 243 A N -0.915 121.530 122.820 -0.624 0.000 1.930 243 A HA -0.096 4.224 4.320 0.000 0.000 0.215 243 A C 2.515 179.077 177.584 -1.703 0.000 1.176 243 A CA 1.470 52.800 52.037 -1.178 0.000 0.632 243 A CB -0.454 17.966 19.000 -0.967 0.000 0.819 243 A HN 0.298 nan 8.150 nan 0.000 0.445 244 S N -0.124 115.088 115.700 -0.813 0.000 2.356 244 S HA -0.076 4.394 4.470 0.000 0.000 0.223 244 S C 1.847 176.357 174.600 -0.150 0.000 1.032 244 S CA 1.208 59.203 58.200 -0.342 0.000 1.005 244 S CB -0.283 62.859 63.200 -0.097 0.000 0.867 244 S HN 0.424 nan 8.310 nan 0.000 0.449 245 L N 1.023 122.116 121.223 -0.217 0.000 2.093 245 L HA -0.037 4.303 4.340 0.000 0.000 0.208 245 L C 2.667 179.563 176.870 0.045 0.000 1.085 245 L CA 1.521 56.364 54.840 0.006 0.000 0.755 245 L CB -1.611 40.241 42.059 -0.346 0.000 0.904 245 L HN 0.309 nan 8.230 nan 0.000 0.435 246 A N 0.115 122.814 122.820 -0.202 0.000 1.845 246 A HA -0.226 4.094 4.320 0.000 0.000 0.215 246 A C 2.172 179.892 177.584 0.225 0.000 1.195 246 A CA 1.487 53.514 52.037 -0.016 0.000 0.616 246 A CB -1.002 17.935 19.000 -0.105 0.000 0.832 246 A HN 0.352 nan 8.150 nan 0.000 0.443 247 F N -1.780 118.212 119.950 0.071 0.000 2.095 247 F HA -0.249 4.278 4.527 0.000 0.000 0.298 247 F C 2.454 178.326 175.800 0.120 0.000 1.104 247 F CA 1.530 59.555 58.000 0.043 0.000 1.232 247 F CB -0.600 38.391 39.000 -0.015 0.000 0.987 247 F HN 0.478 nan 8.300 nan 0.000 0.475 248 Y N 0.984 121.400 120.300 0.193 0.000 2.200 248 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 248 Y C 2.154 178.129 175.900 0.126 0.000 1.137 248 Y CA 0.940 59.120 58.100 0.134 0.000 1.163 248 Y CB -0.671 37.842 38.460 0.089 0.000 0.988 248 Y HN -0.065 nan 8.280 nan 0.000 0.518 249 L N 1.242 122.481 121.223 0.026 0.000 2.137 249 L HA -0.172 4.168 4.340 0.000 0.000 0.213 249 L C -0.878 175.960 176.870 -0.054 0.000 1.085 249 L CA 2.016 56.809 54.840 -0.078 0.000 0.760 249 L CB -1.422 40.678 42.059 0.069 0.000 0.893 249 L HN 0.249 nan 8.230 nan 0.000 0.434 250 P HA -0.088 nan 4.420 nan 0.000 0.217 250 P C 1.276 178.598 177.300 0.037 0.000 1.151 250 P CA 1.821 65.033 63.100 0.188 0.000 0.828 250 P CB -0.033 31.852 31.700 0.309 0.000 0.788 251 A N 0.001 122.806 122.820 -0.025 0.000 1.878 251 A HA -0.062 4.258 4.320 0.000 0.000 0.213 251 A C 2.248 179.744 177.584 -0.146 0.000 1.192 251 A CA 0.975 52.979 52.037 -0.055 0.000 0.619 251 A CB -0.855 18.134 19.000 -0.019 0.000 0.837 251 A HN 0.004 nan 8.150 nan 0.000 0.446 252 E N 0.446 120.443 120.200 -0.339 0.000 2.112 252 E HA -0.043 4.307 4.350 0.000 0.000 0.190 252 E C 0.333 176.832 176.600 -0.167 0.000 0.979 252 E CA 1.159 57.377 56.400 -0.304 0.000 0.814 252 E CB -0.009 29.340 29.700 -0.584 0.000 0.762 252 E HN 0.579 nan 8.360 nan 0.000 0.460 253 S N -0.740 114.862 115.700 -0.163 0.000 2.112 253 S HA 0.402 4.872 4.470 0.000 0.000 0.151 253 S C 0.836 175.397 174.600 -0.066 0.000 1.723 253 S CA -0.334 57.815 58.200 -0.085 0.000 1.263 253 S CB 0.947 64.107 63.200 -0.066 0.000 1.194 253 S HN 0.096 nan 8.310 nan 0.000 0.419 254 G N 1.226 109.992 108.800 -0.057 0.000 2.484 254 G HA2 -0.053 3.907 3.960 0.000 0.000 0.218 254 G HA3 -0.053 3.907 3.960 0.000 0.000 0.218 254 G C 0.910 175.779 174.900 -0.051 0.000 1.130 254 G CA 0.321 45.393 45.100 -0.048 0.000 0.784 254 G HN 0.666 nan 8.290 nan 0.000 0.543 255 E N 0.496 120.668 120.200 -0.046 0.000 2.474 255 E HA 0.069 4.419 4.350 0.000 0.000 0.195 255 E C 0.896 177.468 176.600 -0.047 0.000 1.039 255 E CA -0.134 56.241 56.400 -0.041 0.000 0.881 255 E CB 0.035 29.717 29.700 -0.030 0.000 0.970 255 E HN 0.515 nan 8.360 nan 0.000 0.486 256 K N 0.524 120.889 120.400 -0.059 0.000 2.805 256 K HA 0.245 4.565 4.320 0.000 0.000 0.227 256 K C 0.601 177.138 176.600 -0.105 0.000 1.207 256 K CA -0.254 55.994 56.287 -0.065 0.000 1.153 256 K CB 0.363 32.832 32.500 -0.051 0.000 1.688 256 K HN 0.049 nan 8.250 nan 0.000 0.467 257 M N 0.544 120.076 119.600 -0.113 0.000 2.506 257 M HA -0.083 4.397 4.480 0.000 0.000 0.260 257 M C 1.821 178.034 176.300 -0.144 0.000 1.104 257 M CA 0.755 55.946 55.300 -0.181 0.000 1.112 257 M CB 0.069 32.583 32.600 -0.142 0.000 1.401 257 M HN 0.591 nan 8.290 nan 0.000 0.473 258 S N -0.655 114.992 115.700 -0.090 0.000 2.368 258 S HA -0.128 4.342 4.470 0.000 0.000 0.224 258 S C 1.951 176.507 174.600 -0.074 0.000 1.029 258 S CA 1.778 59.937 58.200 -0.068 0.000 0.988 258 S CB -0.820 62.353 63.200 -0.045 0.000 0.838 258 S HN 0.366 nan 8.310 nan 0.000 0.462 259 T N 1.935 116.444 114.554 -0.075 0.000 2.720 259 T HA 0.023 4.373 4.350 0.000 0.000 0.268 259 T C 1.958 176.603 174.700 -0.090 0.000 1.037 259 T CA 1.590 63.650 62.100 -0.067 0.000 1.144 259 T CB -0.820 68.016 68.868 -0.054 0.000 0.864 259 T HN 0.622 nan 8.240 nan 0.000 0.444 260 A N 1.039 123.774 122.820 -0.141 0.000 1.929 260 A HA 0.078 4.398 4.320 0.000 0.000 0.216 260 A C 2.269 179.767 177.584 -0.144 0.000 1.176 260 A CA 0.767 52.696 52.037 -0.180 0.000 0.628 260 A CB -0.585 18.186 19.000 -0.381 0.000 0.816 260 A HN 0.489 nan 8.150 nan 0.000 0.444 261 I N 1.116 121.605 120.570 -0.134 0.000 2.208 261 I HA -0.238 3.932 4.170 0.000 0.000 0.245 261 I C 2.890 178.965 176.117 -0.070 0.000 1.097 261 I CA 2.228 63.480 61.300 -0.080 0.000 1.363 261 I CB -0.891 37.072 38.000 -0.061 0.000 1.051 261 I HN 0.545 nan 8.210 nan 0.000 0.413 262 S N 0.106 115.762 115.700 -0.072 0.000 2.383 262 S HA -0.131 4.339 4.470 0.000 0.000 0.229 262 S C 2.028 176.568 174.600 -0.101 0.000 1.030 262 S CA 1.505 59.664 58.200 -0.068 0.000 1.002 262 S CB -0.954 62.216 63.200 -0.050 0.000 0.829 262 S HN 0.252 nan 8.310 nan 0.000 0.467 263 V N 2.016 121.863 119.914 -0.111 0.000 2.453 263 V HA -0.040 4.080 4.120 0.000 0.000 0.247 263 V C 2.557 178.542 176.094 -0.181 0.000 1.048 263 V CA 1.513 63.721 62.300 -0.153 0.000 1.049 263 V CB -0.849 30.893 31.823 -0.136 0.000 0.672 263 V HN 0.476 nan 8.190 nan 0.000 0.457 264 L N -0.584 120.570 121.223 -0.116 0.000 2.046 264 L HA -0.192 4.148 4.340 0.000 0.000 0.208 264 L C 2.414 179.210 176.870 -0.123 0.000 1.077 264 L CA 1.561 56.348 54.840 -0.089 0.000 0.747 264 L CB -0.618 41.427 42.059 -0.023 0.000 0.896 264 L HN 0.314 nan 8.230 nan 0.000 0.432 265 L N -0.346 120.806 121.223 -0.119 0.000 1.976 265 L HA -0.198 4.142 4.340 0.000 0.000 0.209 265 L C 2.977 179.721 176.870 -0.209 0.000 1.071 265 L CA 1.330 56.100 54.840 -0.115 0.000 0.746 265 L CB -1.055 40.959 42.059 -0.074 0.000 0.890 265 L HN 0.218 nan 8.230 nan 0.000 0.432 266 A N 0.863 123.501 122.820 -0.303 0.000 1.873 266 A HA -0.303 4.017 4.320 0.000 0.000 0.218 266 A C 2.304 179.140 177.584 -1.246 0.000 1.193 266 A CA 2.289 53.911 52.037 -0.692 0.000 0.629 266 A CB -0.939 17.718 19.000 -0.571 0.000 0.826 266 A HN 0.680 nan 8.150 nan 0.000 0.447 267 Q N -1.025 118.335 119.800 -0.733 0.000 2.291 267 Q HA 0.034 4.374 4.340 0.000 0.000 0.206 267 Q C 1.827 177.657 176.000 -0.285 0.000 0.976 267 Q CA 1.561 57.051 55.803 -0.522 0.000 0.875 267 Q CB -0.371 28.213 28.738 -0.258 0.000 0.927 267 Q HN 0.548 nan 8.270 nan 0.000 0.450 268 A N 0.654 123.333 122.820 -0.236 0.000 2.044 268 A HA 0.121 4.441 4.320 0.000 0.000 0.213 268 A C 2.140 179.711 177.584 -0.021 0.000 1.169 268 A CA 0.495 52.480 52.037 -0.086 0.000 0.724 268 A CB 0.041 19.001 19.000 -0.065 0.000 0.840 268 A HN 0.209 nan 8.150 nan 0.000 0.463 269 V N -0.751 119.151 119.914 -0.020 0.000 2.591 269 V HA -0.157 3.963 4.120 0.000 0.000 0.249 269 V C 2.215 178.488 176.094 0.299 0.000 1.053 269 V CA 1.376 63.756 62.300 0.134 0.000 1.068 269 V CB -1.083 30.844 31.823 0.175 0.000 0.689 269 V HN 0.635 nan 8.190 nan 0.000 0.462 270 F N -0.156 119.790 119.950 -0.006 0.000 2.102 270 F HA -0.177 4.350 4.527 0.000 0.000 0.298 270 F C 2.277 178.060 175.800 -0.027 0.000 1.105 270 F CA 1.129 59.124 58.000 -0.009 0.000 1.239 270 F CB -0.293 38.707 39.000 0.000 0.000 0.991 270 F HN 0.114 nan 8.300 nan 0.000 0.474 271 L N 0.041 121.374 121.223 0.182 0.000 2.093 271 L HA -0.201 4.139 4.340 0.000 0.000 0.208 271 L C 2.354 179.241 176.870 0.028 0.000 1.085 271 L CA 0.911 55.791 54.840 0.067 0.000 0.755 271 L CB -0.629 41.454 42.059 0.040 0.000 0.904 271 L HN 0.230 nan 8.230 nan 0.000 0.435 272 L N -0.494 120.755 121.223 0.043 0.000 2.131 272 L HA -0.212 4.128 4.340 0.000 0.000 0.210 272 L C 2.435 179.310 176.870 0.010 0.000 1.092 272 L CA 1.062 55.915 54.840 0.022 0.000 0.759 272 L CB -0.401 41.675 42.059 0.029 0.000 0.903 272 L HN 0.299 nan 8.230 nan 0.000 0.435 273 L N -1.049 120.189 121.223 0.024 0.000 2.179 273 L HA -0.108 4.232 4.340 0.000 0.000 0.208 273 L C 2.531 179.374 176.870 -0.045 0.000 1.096 273 L CA 0.968 55.808 54.840 0.000 0.000 0.779 273 L CB -0.719 41.348 42.059 0.014 0.000 0.922 273 L HN 0.221 nan 8.230 nan 0.000 0.443 274 T N -0.537 113.974 114.554 -0.072 0.000 2.821 274 T HA -0.140 4.210 4.350 0.000 0.000 0.267 274 T C 2.132 176.721 174.700 -0.186 0.000 1.046 274 T CA 1.561 63.547 62.100 -0.191 0.000 1.139 274 T CB -0.133 68.591 68.868 -0.240 0.000 0.871 274 T HN 0.524 nan 8.240 nan 0.000 0.454 275 S N 1.835 117.473 115.700 -0.104 0.000 2.399 275 S HA -0.161 4.309 4.470 0.000 0.000 0.231 275 S C 2.006 176.571 174.600 -0.060 0.000 1.022 275 S CA 0.808 58.964 58.200 -0.074 0.000 0.983 275 S CB -0.473 62.705 63.200 -0.037 0.000 0.803 275 S HN 0.549 nan 8.310 nan 0.000 0.480 276 Q N 0.420 120.190 119.800 -0.050 0.000 2.123 276 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 276 Q C 2.469 178.446 176.000 -0.037 0.000 0.966 276 Q CA 0.849 56.632 55.803 -0.033 0.000 0.845 276 Q CB -0.100 28.625 28.738 -0.022 0.000 0.907 276 Q HN 0.403 nan 8.270 nan 0.000 0.439 277 R N 0.673 121.139 120.500 -0.057 0.000 2.073 277 R HA -0.026 4.314 4.340 0.000 0.000 0.229 277 R C 2.289 178.564 176.300 -0.041 0.000 1.120 277 R CA 0.925 57.001 56.100 -0.041 0.000 0.967 277 R CB -0.767 29.513 30.300 -0.033 0.000 0.862 277 R HN 0.305 nan 8.270 nan 0.000 0.436 278 L N 1.046 122.221 121.223 -0.080 0.000 2.083 278 L HA -0.125 4.215 4.340 0.000 0.000 0.209 278 L C -0.565 176.293 176.870 -0.021 0.000 1.083 278 L CA 1.330 56.141 54.840 -0.047 0.000 0.752 278 L CB -1.646 40.366 42.059 -0.078 0.000 0.899 278 L HN 0.139 nan 8.230 nan 0.000 0.433 279 P HA -0.186 nan 4.420 nan 0.000 0.215 279 P C 1.324 178.619 177.300 -0.009 0.000 1.157 279 P CA 1.433 64.524 63.100 -0.015 0.000 0.859 279 P CB -0.088 31.602 31.700 -0.017 0.000 0.786 280 E N -0.524 119.669 120.200 -0.011 0.000 2.110 280 E HA -0.131 4.219 4.350 0.000 0.000 0.193 280 E C 1.546 178.143 176.600 -0.005 0.000 0.988 280 E CA 1.510 57.906 56.400 -0.007 0.000 0.804 280 E CB -1.515 28.180 29.700 -0.008 0.000 0.745 280 E HN 0.089 nan 8.360 nan 0.000 0.458 281 T N 1.506 116.054 114.554 -0.011 0.000 2.643 281 T HA -0.156 4.194 4.350 0.000 0.000 0.264 281 T C 2.069 176.777 174.700 0.012 0.000 1.045 281 T CA 1.771 63.864 62.100 -0.012 0.000 1.155 281 T CB -0.544 68.302 68.868 -0.038 0.000 0.863 281 T HN 0.438 nan 8.240 nan 0.000 0.420 282 A N 2.065 124.894 122.820 0.016 0.000 1.863 282 A HA -0.166 4.154 4.320 0.000 0.000 0.218 282 A C 2.327 179.921 177.584 0.016 0.000 1.233 282 A CA 1.907 53.956 52.037 0.020 0.000 0.655 282 A CB -1.287 17.720 19.000 0.011 0.000 0.839 282 A HN 0.480 nan 8.150 nan 0.000 0.454 283 L N -1.231 119.997 121.223 0.008 0.000 2.034 283 L HA -0.340 4.000 4.340 0.000 0.000 0.217 283 L C 3.086 179.963 176.870 0.013 0.000 1.077 283 L CA 1.922 56.767 54.840 0.007 0.000 0.769 283 L CB -1.046 41.015 42.059 0.004 0.000 0.890 283 L HN 0.558 nan 8.230 nan 0.000 0.435 284 A N -0.827 122.002 122.820 0.015 0.000 1.898 284 A HA 0.035 4.355 4.320 0.000 0.000 0.216 284 A C 1.349 178.952 177.584 0.032 0.000 1.181 284 A CA 0.822 52.872 52.037 0.022 0.000 0.620 284 A CB -0.318 18.694 19.000 0.021 0.000 0.819 284 A HN 0.175 nan 8.150 nan 0.000 0.442 285 V N 0.052 119.989 119.914 0.040 0.000 3.302 285 V HA 0.312 4.432 4.120 0.000 0.000 0.316 285 V C -2.408 173.711 176.094 0.043 0.000 1.111 285 V CA -1.951 60.382 62.300 0.055 0.000 1.029 285 V CB 1.197 33.072 31.823 0.086 0.000 1.170 285 V HN 0.183 nan 8.190 nan 0.000 0.452 286 P HA 0.264 nan 4.420 nan 0.000 0.271 286 P C -1.103 176.210 177.300 0.022 0.000 1.216 286 P CA -0.076 63.041 63.100 0.028 0.000 0.776 286 P CB 0.564 32.282 31.700 0.029 0.000 0.881 287 L N 4.650 125.875 121.223 0.004 0.000 2.333 287 L HA 0.567 4.907 4.340 0.000 0.000 0.280 287 L C -0.833 176.014 176.870 -0.038 0.000 1.004 287 L CA -0.283 54.550 54.840 -0.011 0.000 0.820 287 L CB 0.950 43.002 42.059 -0.012 0.000 1.247 287 L HN 0.266 nan 8.230 nan 0.000 0.416 288 I N 4.870 125.399 120.570 -0.069 0.000 2.576 288 I HA 0.235 4.405 4.170 0.000 0.000 0.279 288 I C 1.286 177.294 176.117 -0.182 0.000 1.114 288 I CA -0.429 60.800 61.300 -0.119 0.000 1.076 288 I CB 1.880 39.795 38.000 -0.141 0.000 1.212 288 I HN 0.754 nan 8.210 nan 0.000 0.472 289 G N 4.864 113.572 108.800 -0.153 0.000 2.717 289 G HA2 -0.306 3.654 3.960 0.000 0.000 0.224 289 G HA3 -0.306 3.654 3.960 0.000 0.000 0.224 289 G C 1.483 176.215 174.900 -0.279 0.000 1.088 289 G CA 1.126 46.124 45.100 -0.171 0.000 0.734 289 G HN 0.572 nan 8.290 nan 0.000 0.616 290 K N -0.582 119.593 120.400 -0.375 0.000 2.015 290 K HA -0.184 4.136 4.320 0.000 0.000 0.216 290 K C 2.100 178.281 176.600 -0.699 0.000 1.052 290 K CA 1.886 57.841 56.287 -0.554 0.000 0.937 290 K CB -0.414 31.702 32.500 -0.641 0.000 0.719 290 K HN 0.611 nan 8.250 nan 0.000 0.446 291 Y N 0.706 120.741 120.300 -0.442 0.000 2.529 291 Y HA 0.009 4.559 4.550 0.000 0.000 0.290 291 Y C 1.996 177.799 175.900 -0.161 0.000 1.177 291 Y CA -0.572 57.376 58.100 -0.253 0.000 1.305 291 Y CB 0.072 38.531 38.460 -0.001 0.000 1.047 291 Y HN 0.037 nan 8.280 nan 0.000 0.522 292 L N -0.953 120.210 121.223 -0.100 0.000 2.049 292 L HA -0.203 4.137 4.340 0.000 0.000 0.203 292 L C 2.433 179.257 176.870 -0.077 0.000 1.074 292 L CA 0.907 55.715 54.840 -0.053 0.000 0.749 292 L CB -0.363 41.646 42.059 -0.083 0.000 0.907 292 L HN 0.293 nan 8.230 nan 0.000 0.439 293 M N -0.058 119.407 119.600 -0.226 0.000 2.149 293 M HA -0.205 4.275 4.480 0.000 0.000 0.261 293 M C 1.997 178.287 176.300 -0.017 0.000 1.064 293 M CA 1.924 57.126 55.300 -0.165 0.000 1.102 293 M CB -0.501 31.948 32.600 -0.253 0.000 1.369 293 M HN 0.069 nan 8.290 nan 0.000 0.408 294 F N -0.996 118.919 119.950 -0.057 0.000 2.186 294 F HA -0.169 4.358 4.527 0.000 0.000 0.299 294 F C 1.973 177.889 175.800 0.193 0.000 1.090 294 F CA 0.639 58.546 58.000 -0.155 0.000 1.307 294 F CB -0.407 38.235 39.000 -0.596 0.000 1.019 294 F HN 0.102 nan 8.300 nan 0.000 0.489 295 I N -0.712 120.075 120.570 0.362 0.000 2.584 295 I HA -0.205 3.965 4.170 0.000 0.000 0.255 295 I C 2.140 178.359 176.117 0.169 0.000 1.145 295 I CA 0.504 61.975 61.300 0.285 0.000 1.462 295 I CB -0.212 37.911 38.000 0.206 0.000 1.102 295 I HN 0.125 nan 8.210 nan 0.000 0.433 296 M N 0.396 120.069 119.600 0.122 0.000 2.236 296 M HA -0.079 4.401 4.480 0.000 0.000 0.266 296 M C 2.651 179.001 176.300 0.083 0.000 1.070 296 M CA 1.631 56.974 55.300 0.072 0.000 1.137 296 M CB -1.226 31.393 32.600 0.033 0.000 1.378 296 M HN 0.326 nan 8.290 nan 0.000 0.426 297 S N 0.472 116.240 115.700 0.115 0.000 2.377 297 S HA 0.002 4.472 4.470 0.000 0.000 0.223 297 S C 2.070 176.746 174.600 0.127 0.000 1.030 297 S CA 0.623 58.889 58.200 0.111 0.000 0.970 297 S CB -0.853 62.422 63.200 0.125 0.000 0.830 297 S HN 0.431 nan 8.310 nan 0.000 0.473 298 L N 1.260 122.593 121.223 0.184 0.000 2.046 298 L HA -0.069 4.271 4.340 0.000 0.000 0.208 298 L C 2.763 179.700 176.870 0.113 0.000 1.077 298 L CA 1.148 56.091 54.840 0.173 0.000 0.747 298 L CB -0.822 41.375 42.059 0.230 0.000 0.896 298 L HN 0.247 nan 8.230 nan 0.000 0.432 299 V N -0.466 119.509 119.914 0.101 0.000 2.287 299 V HA -0.301 3.819 4.120 0.000 0.000 0.248 299 V C 2.561 178.689 176.094 0.056 0.000 1.053 299 V CA 2.426 64.766 62.300 0.066 0.000 1.027 299 V CB -0.809 31.044 31.823 0.050 0.000 0.646 299 V HN 0.487 nan 8.190 nan 0.000 0.447 300 T N 0.179 114.767 114.554 0.057 0.000 2.788 300 T HA -0.111 4.239 4.350 0.000 0.000 0.268 300 T C 1.865 176.591 174.700 0.043 0.000 1.044 300 T CA 1.534 63.660 62.100 0.044 0.000 1.139 300 T CB -0.588 68.305 68.868 0.041 0.000 0.867 300 T HN 0.633 nan 8.240 nan 0.000 0.454 301 G N 0.879 109.711 108.800 0.054 0.000 2.404 301 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 301 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 301 G C 1.697 176.632 174.900 0.057 0.000 1.174 301 G CA 0.660 45.788 45.100 0.045 0.000 0.780 301 G HN 0.425 nan 8.290 nan 0.000 0.537 302 V N 1.211 121.170 119.914 0.075 0.000 2.407 302 V HA -0.150 3.970 4.120 0.000 0.000 0.248 302 V C 2.777 178.921 176.094 0.084 0.000 1.055 302 V CA 1.427 63.785 62.300 0.096 0.000 1.049 302 V CB -0.358 31.505 31.823 0.066 0.000 0.662 302 V HN 0.390 nan 8.190 nan 0.000 0.455 303 I N -0.441 120.162 120.570 0.056 0.000 2.179 303 I HA -0.195 3.975 4.170 0.000 0.000 0.242 303 I C 2.337 178.480 176.117 0.043 0.000 1.088 303 I CA 1.321 62.646 61.300 0.043 0.000 1.357 303 I CB -0.415 37.605 38.000 0.032 0.000 1.051 303 I HN 0.136 nan 8.210 nan 0.000 0.409 304 V N 1.105 121.039 119.914 0.034 0.000 2.427 304 V HA -0.236 3.884 4.120 0.000 0.000 0.248 304 V C 1.921 178.016 176.094 0.002 0.000 1.051 304 V CA 2.032 64.341 62.300 0.016 0.000 1.048 304 V CB -1.002 30.822 31.823 0.002 0.000 0.666 304 V HN 0.469 nan 8.190 nan 0.000 0.456 305 N N -0.476 118.230 118.700 0.011 0.000 2.142 305 N HA -0.181 4.559 4.740 0.000 0.000 0.186 305 N C 1.871 177.420 175.510 0.066 0.000 1.023 305 N CA 1.568 54.602 53.050 -0.028 0.000 0.852 305 N CB -0.311 38.199 38.487 0.038 0.000 0.998 305 N HN 0.417 nan 8.380 nan 0.000 0.424 306 C N 0.573 119.964 119.300 0.152 0.000 2.413 306 C HA -0.090 4.370 4.460 0.000 0.000 0.277 306 C C 2.918 177.985 174.990 0.128 0.000 1.228 306 C CA 1.019 60.140 59.018 0.171 0.000 1.731 306 C CB -1.596 26.205 27.740 0.102 0.000 2.042 306 C HN 0.603 nan 8.230 nan 0.000 0.468 307 G N 0.651 109.500 108.800 0.082 0.000 2.440 307 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 307 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 307 G C 1.369 176.314 174.900 0.076 0.000 1.154 307 G CA 0.836 45.982 45.100 0.076 0.000 0.767 307 G HN 0.402 nan 8.290 nan 0.000 0.552 308 I N 1.024 121.608 120.570 0.023 0.000 2.252 308 I HA -0.095 4.076 4.170 0.000 0.000 0.245 308 I C 3.005 179.104 176.117 -0.029 0.000 1.102 308 I CA 0.622 61.906 61.300 -0.026 0.000 1.385 308 I CB -1.191 36.735 38.000 -0.123 0.000 1.064 308 I HN 0.039 nan 8.210 nan 0.000 0.414 309 V N 1.595 121.479 119.914 -0.050 0.000 2.392 309 V HA -0.268 3.852 4.120 0.000 0.000 0.249 309 V C 2.634 178.689 176.094 -0.065 0.000 1.059 309 V CA 1.738 63.956 62.300 -0.137 0.000 1.051 309 V CB -0.985 30.785 31.823 -0.088 0.000 0.658 309 V HN 0.419 nan 8.190 nan 0.000 0.455 310 L N 1.163 122.510 121.223 0.206 0.000 1.989 310 L HA -0.193 4.147 4.340 0.000 0.000 0.211 310 L C 2.223 179.255 176.870 0.270 0.000 1.071 310 L CA 2.544 57.576 54.840 0.320 0.000 0.749 310 L CB -1.388 40.813 42.059 0.238 0.000 0.890 310 L HN 0.385 nan 8.230 nan 0.000 0.431 311 N N -0.669 118.150 118.700 0.200 0.000 2.069 311 N HA -0.299 4.441 4.740 0.000 0.000 0.191 311 N C 2.040 177.237 175.510 -0.521 0.000 1.031 311 N CA 2.097 55.237 53.050 0.149 0.000 0.852 311 N CB -0.427 38.122 38.487 0.104 0.000 1.018 311 N HN 0.512 nan 8.380 nan 0.000 0.423 312 F N 2.146 121.858 119.950 -0.397 0.000 2.075 312 F HA -0.147 4.380 4.527 0.000 0.000 0.297 312 F C 2.540 178.143 175.800 -0.327 0.000 1.113 312 F CA 1.542 59.285 58.000 -0.428 0.000 1.218 312 F CB -0.953 37.830 39.000 -0.363 0.000 0.984 312 F HN 0.137 nan 8.300 nan 0.000 0.472 313 H N 0.155 119.078 119.070 -0.245 0.000 2.267 313 H HA -0.258 4.298 4.556 0.000 0.000 0.291 313 H C 2.274 177.470 175.328 -0.221 0.000 1.094 313 H CA 2.322 58.232 56.048 -0.230 0.000 1.227 313 H CB -1.435 28.321 29.762 -0.009 0.000 1.351 313 H HN 0.476 nan 8.280 nan 0.000 0.483 314 F N 1.364 121.325 119.950 0.019 0.000 2.171 314 F HA -0.077 4.450 4.527 0.000 0.000 0.300 314 F C 2.320 178.075 175.800 -0.076 0.000 1.090 314 F CA 1.137 59.123 58.000 -0.024 0.000 1.293 314 F CB -0.623 38.380 39.000 0.004 0.000 1.013 314 F HN -0.115 nan 8.300 nan 0.000 0.486 315 R N 0.580 120.602 120.500 -0.796 0.000 2.073 315 R HA 0.001 4.341 4.340 0.000 0.000 0.229 315 R C 1.075 177.181 176.300 -0.322 0.000 1.120 315 R CA 1.155 56.898 56.100 -0.595 0.000 0.967 315 R CB -0.918 28.879 30.300 -0.838 0.000 0.862 315 R HN 0.314 nan 8.270 nan 0.000 0.436 451 Q N -1.038 118.792 119.800 0.051 0.000 1.423 451 Q HA -0.037 4.303 4.340 0.000 0.000 0.149 451 Q C 1.637 177.662 176.000 0.041 0.000 0.622 451 Q CA 0.670 56.495 55.803 0.037 0.000 0.651 451 Q CB 0.255 29.009 28.738 0.026 0.000 1.132 451 Q HN 0.328 nan 8.270 nan 0.000 0.346 452 T N 1.450 116.040 114.554 0.059 0.000 3.035 452 T HA -0.013 4.337 4.350 0.000 0.000 0.259 452 T C 1.636 176.367 174.700 0.051 0.000 1.078 452 T CA 0.821 62.953 62.100 0.053 0.000 1.132 452 T CB 0.024 68.932 68.868 0.068 0.000 0.900 452 T HN 0.228 nan 8.240 nan 0.000 0.480 453 I N 3.837 124.472 120.570 0.108 0.000 2.091 453 I HA -0.280 3.890 4.170 0.000 0.000 0.240 453 I C 2.102 178.254 176.117 0.057 0.000 1.046 453 I CA 1.957 63.337 61.300 0.133 0.000 1.306 453 I CB -0.788 37.311 38.000 0.165 0.000 1.018 453 I HN 0.353 nan 8.210 nan 0.000 0.404 454 D N -0.281 120.154 120.400 0.058 0.000 2.218 454 D HA -0.242 4.398 4.640 0.000 0.000 0.204 454 D C 1.883 178.207 176.300 0.040 0.000 0.976 454 D CA 0.926 54.959 54.000 0.054 0.000 0.853 454 D CB -0.397 40.434 40.800 0.051 0.000 0.939 454 D HN 0.355 nan 8.370 nan 0.000 0.481 455 R N 0.229 120.745 120.500 0.027 0.000 2.100 455 R HA 0.150 4.490 4.340 0.000 0.000 0.220 455 R C 2.685 179.014 176.300 0.048 0.000 1.091 455 R CA 0.179 56.296 56.100 0.029 0.000 0.986 455 R CB -0.764 29.544 30.300 0.013 0.000 0.888 455 R HN 0.301 nan 8.270 nan 0.000 0.444 456 L N -0.047 121.149 121.223 -0.045 0.000 2.046 456 L HA -0.140 4.200 4.340 0.000 0.000 0.208 456 L C 2.525 179.310 176.870 -0.142 0.000 1.077 456 L CA 1.456 56.176 54.840 -0.200 0.000 0.747 456 L CB -0.652 41.085 42.059 -0.536 0.000 0.896 456 L HN 0.083 nan 8.230 nan 0.000 0.432 457 S N -0.583 115.085 115.700 -0.053 0.000 2.348 457 S HA -0.176 4.294 4.470 0.000 0.000 0.221 457 S C 2.036 176.675 174.600 0.064 0.000 1.033 457 S CA 1.538 59.758 58.200 0.034 0.000 1.010 457 S CB -0.156 63.095 63.200 0.084 0.000 0.891 457 S HN 0.285 nan 8.310 nan 0.000 0.442 458 M N -0.459 119.182 119.600 0.069 0.000 2.254 458 M HA 0.020 4.500 4.480 0.000 0.000 0.265 458 M C 1.852 178.236 176.300 0.140 0.000 1.066 458 M CA 1.176 56.524 55.300 0.080 0.000 1.123 458 M CB -0.279 32.351 32.600 0.050 0.000 1.388 458 M HN 0.446 nan 8.290 nan 0.000 0.425 459 F N 0.401 120.309 119.950 -0.070 0.000 2.234 459 F HA -0.134 4.393 4.527 0.000 0.000 0.296 459 F C 2.001 177.745 175.800 -0.093 0.000 1.089 459 F CA 0.662 58.609 58.000 -0.088 0.000 1.343 459 F CB 0.251 39.175 39.000 -0.127 0.000 1.040 459 F HN -0.029 nan 8.300 nan 0.000 0.498 460 I N 0.676 121.230 120.570 -0.027 0.000 2.202 460 I HA -0.328 3.842 4.170 0.000 0.000 0.242 460 I C 2.129 178.263 176.117 0.027 0.000 1.091 460 I CA 1.398 62.601 61.300 -0.161 0.000 1.368 460 I CB -0.194 37.682 38.000 -0.207 0.000 1.058 460 I HN 0.105 nan 8.210 nan 0.000 0.410 461 I N -0.297 120.325 120.570 0.086 0.000 2.439 461 I HA -0.222 3.948 4.170 0.000 0.000 0.251 461 I C 2.376 178.548 176.117 0.091 0.000 1.139 461 I CA 1.127 62.484 61.300 0.096 0.000 1.438 461 I CB -0.508 37.546 38.000 0.091 0.000 1.085 461 I HN 0.211 nan 8.210 nan 0.000 0.427 462 T N 1.795 116.420 114.554 0.119 0.000 2.708 462 T HA -0.072 4.278 4.350 0.000 0.000 0.266 462 T C -0.459 174.319 174.700 0.130 0.000 1.037 462 T CA 1.543 63.715 62.100 0.120 0.000 1.146 462 T CB -1.232 67.717 68.868 0.135 0.000 0.865 462 T HN 0.310 nan 8.240 nan 0.000 0.435 463 P HA 0.042 nan 4.420 nan 0.000 0.215 463 P C 1.696 179.036 177.300 0.067 0.000 1.157 463 P CA 0.799 63.974 63.100 0.125 0.000 0.859 463 P CB -0.269 31.432 31.700 0.002 0.000 0.786 464 V N -0.173 119.774 119.914 0.056 0.000 2.295 464 V HA -0.241 3.879 4.120 0.000 0.000 0.246 464 V C 2.806 178.937 176.094 0.062 0.000 1.049 464 V CA 2.146 64.485 62.300 0.064 0.000 1.024 464 V CB -1.262 30.613 31.823 0.087 0.000 0.648 464 V HN 0.018 nan 8.190 nan 0.000 0.447 465 M N 0.241 119.878 119.600 0.061 0.000 2.088 465 M HA -0.186 4.294 4.480 0.000 0.000 0.256 465 M C 2.029 178.360 176.300 0.052 0.000 1.071 465 M CA 2.003 57.334 55.300 0.051 0.000 1.097 465 M CB -0.775 31.854 32.600 0.049 0.000 1.315 465 M HN 0.158 nan 8.290 nan 0.000 0.406 466 V N -0.010 119.938 119.914 0.057 0.000 2.287 466 V HA -0.300 3.820 4.120 0.000 0.000 0.248 466 V C 2.424 178.552 176.094 0.058 0.000 1.053 466 V CA 2.021 64.352 62.300 0.051 0.000 1.027 466 V CB -0.832 31.023 31.823 0.054 0.000 0.646 466 V HN 0.538 nan 8.190 nan 0.000 0.447 467 L N 0.143 121.408 121.223 0.070 0.000 2.109 467 L HA 0.002 4.342 4.340 0.000 0.000 0.207 467 L C 2.695 179.642 176.870 0.127 0.000 1.086 467 L CA 1.517 56.412 54.840 0.092 0.000 0.760 467 L CB -1.252 40.864 42.059 0.094 0.000 0.910 467 L HN 0.465 nan 8.230 nan 0.000 0.437 468 G N -0.280 108.573 108.800 0.089 0.000 2.440 468 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 468 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 468 G C 1.594 176.534 174.900 0.067 0.000 1.154 468 G CA 1.417 46.547 45.100 0.050 0.000 0.767 468 G HN 0.271 nan 8.290 nan 0.000 0.552 469 T N 1.048 115.646 114.554 0.073 0.000 2.777 469 T HA 0.017 4.367 4.350 0.000 0.000 0.266 469 T C 2.332 177.113 174.700 0.135 0.000 1.040 469 T CA 0.740 62.892 62.100 0.087 0.000 1.141 469 T CB -0.110 68.795 68.868 0.062 0.000 0.868 469 T HN 0.214 nan 8.240 nan 0.000 0.444 470 I N 0.163 120.799 120.570 0.110 0.000 2.830 470 I HA 0.003 4.174 4.170 0.000 0.000 0.263 470 I C 1.804 178.004 176.117 0.140 0.000 1.230 470 I CA 0.904 62.262 61.300 0.097 0.000 1.480 470 I CB -0.164 37.858 38.000 0.035 0.000 1.095 470 I HN 0.258 nan 8.210 nan 0.000 0.455 471 F N 0.875 120.795 119.950 -0.050 0.000 2.317 471 F HA -0.012 4.515 4.527 0.000 0.000 0.290 471 F C 2.296 178.010 175.800 -0.143 0.000 1.075 471 F CA 0.731 58.622 58.000 -0.182 0.000 1.380 471 F CB 0.248 39.155 39.000 -0.155 0.000 1.093 471 F HN -0.167 nan 8.300 nan 0.000 0.524 472 I N 0.237 120.982 120.570 0.293 0.000 2.091 472 I HA -0.373 3.797 4.170 0.000 0.000 0.239 472 I C 2.295 178.517 176.117 0.175 0.000 1.061 472 I CA 1.864 63.257 61.300 0.155 0.000 1.317 472 I CB -0.575 37.474 38.000 0.082 0.000 1.031 472 I HN 0.218 nan 8.210 nan 0.000 0.401 473 F N 0.822 120.809 119.950 0.061 0.000 2.087 473 F HA -0.303 4.224 4.527 0.000 0.000 0.299 473 F C 2.479 178.307 175.800 0.047 0.000 1.100 473 F CA 1.813 59.843 58.000 0.050 0.000 1.226 473 F CB -0.482 38.540 39.000 0.037 0.000 0.983 473 F HN -0.193 nan 8.300 nan 0.000 0.479 474 V N 1.307 121.327 119.914 0.177 0.000 2.250 474 V HA -0.399 3.721 4.120 0.000 0.000 0.250 474 V C 2.528 178.624 176.094 0.004 0.000 1.060 474 V CA 2.494 64.777 62.300 -0.028 0.000 1.030 474 V CB -0.518 30.933 31.823 -0.621 0.000 0.643 474 V HN 0.616 nan 8.190 nan 0.000 0.445 475 M N 0.127 119.730 119.600 0.004 0.000 2.254 475 M HA 0.004 4.484 4.480 0.000 0.000 0.265 475 M C 2.012 178.356 176.300 0.073 0.000 1.066 475 M CA 2.494 57.827 55.300 0.054 0.000 1.123 475 M CB -1.432 31.190 32.600 0.037 0.000 1.388 475 M HN 0.299 nan 8.290 nan 0.000 0.425 476 G N 1.383 110.167 108.800 -0.028 0.000 2.408 476 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 476 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 476 G C 1.150 175.908 174.900 -0.237 0.000 1.150 476 G CA 1.088 46.116 45.100 -0.121 0.000 0.776 476 G HN 0.717 nan 8.290 nan 0.000 0.542 477 N N -0.243 118.192 118.700 -0.442 0.000 2.244 477 N HA -0.063 4.677 4.740 0.000 0.000 0.183 477 N C 1.785 177.271 175.510 -0.040 0.000 1.016 477 N CA 1.044 53.833 53.050 -0.435 0.000 0.866 477 N CB -0.622 37.575 38.487 -0.482 0.000 0.980 477 N HN 0.323 nan 8.380 nan 0.000 0.430 478 F N 0.834 120.754 119.950 -0.050 0.000 2.206 478 F HA 0.021 4.548 4.527 0.000 0.000 0.298 478 F C 2.234 178.067 175.800 0.055 0.000 1.090 478 F CA 1.096 59.131 58.000 0.059 0.000 1.323 478 F CB -0.337 38.770 39.000 0.178 0.000 1.028 478 F HN 0.182 nan 8.300 nan 0.000 0.492 479 N N -0.434 118.376 118.700 0.183 0.000 2.039 479 N HA -0.300 4.440 4.740 0.000 0.000 0.193 479 N C 2.065 177.613 175.510 0.063 0.000 1.044 479 N CA 2.258 55.375 53.050 0.112 0.000 0.847 479 N CB -0.911 37.623 38.487 0.077 0.000 1.030 479 N HN 0.510 nan 8.380 nan 0.000 0.422 480 H N 0.294 119.321 119.070 -0.073 0.000 2.321 480 H HA -0.074 4.482 4.556 0.000 0.000 0.295 480 H C -0.800 174.473 175.328 -0.091 0.000 1.102 480 H CA 1.763 57.764 56.048 -0.080 0.000 1.266 480 H CB -0.569 29.136 29.762 -0.095 0.000 1.363 480 H HN 0.388 nan 8.280 nan 0.000 0.492 481 P HA -0.119 nan 4.420 nan 0.000 0.215 481 P C -1.490 175.714 177.300 -0.160 0.000 1.153 481 P CA 2.068 65.031 63.100 -0.228 0.000 0.853 481 P CB -1.067 30.472 31.700 -0.269 0.000 0.788 482 P HA -0.113 nan 4.420 nan 0.000 0.215 482 P C 1.655 178.935 177.300 -0.034 0.000 1.157 482 P CA 1.900 64.934 63.100 -0.110 0.000 0.863 482 P CB -0.629 31.014 31.700 -0.095 0.000 0.787 483 A N 0.528 123.357 122.820 0.015 0.000 1.877 483 A HA -0.169 4.151 4.320 0.000 0.000 0.216 483 A C 1.425 179.040 177.584 0.052 0.000 1.186 483 A CA 1.609 53.673 52.037 0.045 0.000 0.620 483 A CB -1.357 17.687 19.000 0.073 0.000 0.822 483 A HN 0.358 nan 8.150 nan 0.000 0.443 484 K N 0.000 120.448 120.400 0.080 0.000 2.780 484 K HA 0.000 4.320 4.320 0.000 0.000 0.191 484 K CA 0.000 56.313 56.287 0.044 0.000 0.838 484 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 484 K HN 0.000 nan 8.250 nan 0.000 0.543