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 3p7h_1_D DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGXEGDWS WVDDTPFNKV QSVRFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.816 174.600 0.360 0.000 1.055 196 S CA 0.000 58.343 58.200 0.238 0.000 1.107 196 S CB 0.000 63.307 63.200 0.178 0.000 0.593 197 Q N 0.190 120.209 119.800 0.365 0.000 2.387 197 Q HA 0.593 4.927 4.340 -0.010 0.000 0.273 197 Q C 0.033 176.227 176.000 0.323 0.000 1.089 197 Q CA -0.154 55.857 55.803 0.347 0.000 0.824 197 Q CB 1.832 30.684 28.738 0.190 0.000 1.367 197 Q HN 1.668 nan 8.270 nan 0.000 0.443 198 G N 0.668 109.628 108.800 0.267 0.000 2.154 198 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.186 198 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.186 198 G C -0.920 174.043 174.900 0.105 0.000 1.000 198 G CA -0.696 44.472 45.100 0.113 0.000 0.664 198 G HN 0.474 nan 8.290 nan 0.000 0.513 199 W N 1.430 122.868 121.300 0.231 0.000 2.238 199 W HA 0.636 5.290 4.660 -0.010 0.000 0.321 199 W C 0.748 177.541 176.519 0.456 0.000 1.293 199 W CA -0.237 57.306 57.345 0.331 0.000 1.204 199 W CB 0.697 30.215 29.460 0.097 0.000 1.167 199 W HN 0.013 nan 8.180 nan 0.000 0.553 200 K N 2.879 123.760 120.400 0.801 0.000 2.182 200 K HA 0.299 4.613 4.320 -0.010 0.000 0.262 200 K C -1.269 175.842 176.600 0.853 0.000 0.957 200 K CA -1.133 55.596 56.287 0.737 0.000 0.842 200 K CB 1.621 34.469 32.500 0.580 0.000 1.099 200 K HN 0.359 nan 8.250 nan 0.000 0.438 201 Y N 2.925 123.501 120.300 0.461 0.000 2.313 201 Y HA 0.428 4.973 4.550 -0.009 0.000 0.332 201 Y C -1.268 174.634 175.900 0.004 0.000 1.071 201 Y CA -0.764 57.377 58.100 0.067 0.000 1.169 201 Y CB 0.594 38.952 38.460 -0.171 0.000 1.192 201 Y HN 0.557 nan 8.280 nan 0.000 0.487 202 F N 6.215 125.641 119.950 -0.873 0.000 2.689 202 F HA 0.321 4.843 4.527 -0.009 0.000 0.332 202 F C -0.601 174.708 175.800 -0.818 0.000 1.209 202 F CA -1.378 56.074 58.000 -0.913 0.000 1.028 202 F CB 0.981 39.068 39.000 -1.521 0.000 1.291 202 F HN 0.613 nan 8.300 nan 0.000 0.500 203 K N 4.988 124.591 120.400 -1.327 0.000 3.490 203 K HA -0.183 4.131 4.320 -0.010 0.000 0.273 203 K C 0.905 177.123 176.600 -0.638 0.000 0.916 203 K CA 1.090 56.811 56.287 -0.943 0.000 0.718 203 K CB -1.435 30.439 32.500 -1.042 0.000 1.477 203 K HN 1.460 nan 8.250 nan 0.000 0.452 204 G N -0.561 107.806 108.800 -0.722 0.000 2.176 204 G HA2 -0.286 3.669 3.960 -0.010 0.000 0.253 204 G HA3 -0.286 3.669 3.960 -0.010 0.000 0.253 204 G C -0.158 174.570 174.900 -0.286 0.000 0.979 204 G CA 0.271 45.168 45.100 -0.337 0.000 0.641 204 G HN 0.489 nan 8.290 nan 0.000 0.530 205 N N -0.711 117.687 118.700 -0.502 0.000 2.265 205 N HA 0.703 5.437 4.740 -0.010 0.000 0.300 205 N C -1.353 173.935 175.510 -0.371 0.000 1.148 205 N CA -0.427 52.418 53.050 -0.342 0.000 0.772 205 N CB 1.450 39.725 38.487 -0.353 0.000 1.434 205 N HN -0.024 nan 8.380 nan 0.000 0.481 206 F N 1.129 121.045 119.950 -0.056 0.000 2.450 206 F HA 0.470 4.991 4.527 -0.010 0.000 0.332 206 F C -0.408 175.552 175.800 0.267 0.000 1.093 206 F CA -0.337 57.821 58.000 0.263 0.000 1.003 206 F CB 0.930 40.093 39.000 0.272 0.000 1.151 206 F HN 0.309 nan 8.300 nan 0.000 0.474 207 Y N 1.789 122.632 120.300 0.905 0.000 2.442 207 Y HA 0.379 4.923 4.550 -0.010 0.000 0.344 207 Y C -1.241 174.930 175.900 0.451 0.000 0.976 207 Y CA -1.187 57.298 58.100 0.641 0.000 1.040 207 Y CB 1.752 40.565 38.460 0.588 0.000 1.228 207 Y HN 0.493 nan 8.280 nan 0.000 0.451 208 Y N 3.651 123.925 120.300 -0.044 0.000 2.328 208 Y HA 0.565 5.109 4.550 -0.010 0.000 0.337 208 Y C -1.676 174.061 175.900 -0.272 0.000 0.966 208 Y CA -1.546 56.272 58.100 -0.470 0.000 1.136 208 Y CB 0.637 38.335 38.460 -1.270 0.000 1.170 208 Y HN 0.548 nan 8.280 nan 0.000 0.470 209 F N 5.212 124.784 119.950 -0.630 0.000 2.361 209 F HA 0.275 4.795 4.527 -0.011 0.000 0.364 209 F C 0.645 176.038 175.800 -0.678 0.000 1.120 209 F CA -0.829 56.844 58.000 -0.545 0.000 1.102 209 F CB 1.073 39.757 39.000 -0.527 0.000 1.183 209 F HN 0.560 nan 8.300 nan 0.000 0.476 210 S N 3.998 119.379 115.700 -0.532 0.000 2.568 210 S HA 0.178 4.642 4.470 -0.010 0.000 0.282 210 S C 0.785 175.182 174.600 -0.338 0.000 1.338 210 S CA -0.603 57.189 58.200 -0.680 0.000 1.045 210 S CB 0.837 63.136 63.200 -1.503 0.000 0.873 210 S HN 0.737 nan 8.310 nan 0.000 0.516 211 L N 1.128 122.185 121.223 -0.276 0.000 2.477 211 L HA 0.374 4.708 4.340 -0.010 0.000 0.220 211 L C 0.026 176.828 176.870 -0.114 0.000 1.106 211 L CA 0.372 55.123 54.840 -0.149 0.000 0.851 211 L CB -0.166 41.832 42.059 -0.102 0.000 0.994 211 L HN 0.614 nan 8.230 nan 0.000 0.462 212 I N 1.009 121.503 120.570 -0.127 0.000 2.433 212 I HA 0.298 4.462 4.170 -0.010 0.000 0.292 212 I C -2.292 173.856 176.117 0.050 0.000 1.001 212 I CA -2.041 59.239 61.300 -0.033 0.000 1.119 212 I CB 2.173 40.172 38.000 -0.003 0.000 1.289 212 I HN -0.235 nan 8.210 nan 0.000 0.438 213 P HA 0.314 nan 4.420 nan 0.000 0.279 213 P C -1.214 176.217 177.300 0.219 0.000 1.239 213 P CA -0.430 62.759 63.100 0.149 0.000 0.789 213 P CB 1.159 32.874 31.700 0.025 0.000 0.933 214 K N 0.013 120.615 120.400 0.337 0.000 2.495 214 K HA 0.420 4.734 4.320 -0.010 0.000 0.268 214 K C 0.090 176.912 176.600 0.371 0.000 1.008 214 K CA -0.715 55.712 56.287 0.233 0.000 0.882 214 K CB 1.600 34.127 32.500 0.045 0.000 1.443 214 K HN 0.442 nan 8.250 nan 0.000 0.447 215 T N -2.337 112.373 114.554 0.260 0.000 2.802 215 T HA -0.028 4.316 4.350 -0.010 0.000 0.305 215 T C 0.988 175.747 174.700 0.098 0.000 1.053 215 T CA -0.233 62.066 62.100 0.331 0.000 1.058 215 T CB 0.414 69.411 68.868 0.216 0.000 0.988 215 T HN 0.776 nan 8.240 nan 0.000 0.539 216 W N 0.650 121.681 121.300 -0.448 0.000 2.317 216 W HA -0.212 4.444 4.660 -0.007 0.000 0.318 216 W C 2.155 178.462 176.519 -0.354 0.000 1.227 216 W CA 1.460 58.227 57.345 -0.964 0.000 1.269 216 W CB -0.578 28.203 29.460 -1.132 0.000 1.155 216 W HN 0.838 nan 8.180 nan 0.000 0.484 217 Y N 0.591 120.894 120.300 0.004 0.000 2.263 217 Y HA -0.129 4.414 4.550 -0.011 0.000 0.292 217 Y C 2.659 178.450 175.900 -0.183 0.000 1.130 217 Y CA 2.248 60.315 58.100 -0.055 0.000 1.179 217 Y CB -0.801 37.748 38.460 0.147 0.000 0.998 217 Y HN -0.170 nan 8.280 nan 0.000 0.532 218 S N 0.163 115.792 115.700 -0.119 0.000 2.382 218 S HA -0.209 4.256 4.470 -0.010 0.000 0.228 218 S C 2.264 176.630 174.600 -0.389 0.000 1.027 218 S CA 0.952 59.032 58.200 -0.199 0.000 0.991 218 S CB -0.727 62.446 63.200 -0.045 0.000 0.823 218 S HN 0.619 nan 8.310 nan 0.000 0.469 219 A N 1.627 124.114 122.820 -0.555 0.000 1.865 219 A HA -0.194 4.120 4.320 -0.010 0.000 0.217 219 A C 2.046 179.170 177.584 -0.767 0.000 1.191 219 A CA 2.061 53.471 52.037 -1.044 0.000 0.623 219 A CB -0.788 17.659 19.000 -0.921 0.000 0.826 219 A HN 0.490 nan 8.150 nan 0.000 0.444 220 E N -0.237 119.512 120.200 -0.751 0.000 2.110 220 E HA -0.207 4.137 4.350 -0.010 0.000 0.193 220 E C 2.128 178.444 176.600 -0.472 0.000 0.988 220 E CA 1.697 57.717 56.400 -0.632 0.000 0.804 220 E CB -0.276 28.925 29.700 -0.830 0.000 0.745 220 E HN 0.583 nan 8.360 nan 0.000 0.458 221 Q N -0.620 118.844 119.800 -0.560 0.000 2.084 221 Q HA -0.159 4.175 4.340 -0.010 0.000 0.202 221 Q C 2.168 178.035 176.000 -0.222 0.000 0.978 221 Q CA 1.409 56.972 55.803 -0.400 0.000 0.844 221 Q CB -0.509 27.993 28.738 -0.393 0.000 0.898 221 Q HN 0.423 nan 8.270 nan 0.000 0.426 222 F N 0.708 120.464 119.950 -0.325 0.000 2.126 222 F HA -0.277 4.244 4.527 -0.009 0.000 0.299 222 F C 2.364 178.075 175.800 -0.147 0.000 1.096 222 F CA 1.361 59.239 58.000 -0.202 0.000 1.255 222 F CB -0.187 38.703 39.000 -0.183 0.000 0.997 222 F HN 0.066 nan 8.300 nan 0.000 0.479 223 c N -0.802 117.822 118.600 0.039 0.000 2.446 223 c HA -0.118 4.446 4.570 -0.010 0.000 0.277 223 c C 2.823 176.830 174.090 -0.139 0.000 1.275 223 c CA 0.906 57.258 56.329 0.039 0.000 1.727 223 c CB -1.133 41.414 42.510 0.062 0.000 2.010 223 c HN 0.397 nan 8.230 nan 0.000 0.486 224 V N 2.071 121.852 119.914 -0.222 0.000 2.343 224 V HA -0.198 3.916 4.120 -0.010 0.000 0.247 224 V C 2.652 178.608 176.094 -0.230 0.000 1.051 224 V CA 2.543 64.684 62.300 -0.264 0.000 1.036 224 V CB -0.861 30.825 31.823 -0.229 0.000 0.654 224 V HN 0.776 nan 8.190 nan 0.000 0.451 225 S N 0.102 115.650 115.700 -0.253 0.000 2.469 225 S HA -0.155 4.309 4.470 -0.010 0.000 0.238 225 S C 1.766 176.204 174.600 -0.270 0.000 0.998 225 S CA 0.983 59.027 58.200 -0.260 0.000 0.957 225 S CB -0.315 62.698 63.200 -0.312 0.000 0.764 225 S HN 0.484 nan 8.310 nan 0.000 0.514 226 R N 1.216 121.552 120.500 -0.273 0.000 2.466 226 R HA 0.357 4.691 4.340 -0.010 0.000 0.279 226 R C 0.181 176.395 176.300 -0.144 0.000 0.976 226 R CA 0.173 56.168 56.100 -0.175 0.000 1.081 226 R CB -0.751 29.508 30.300 -0.070 0.000 1.215 226 R HN 0.460 nan 8.270 nan 0.000 0.546 227 N N -0.383 118.209 118.700 -0.180 0.000 2.754 227 N HA -0.200 4.534 4.740 -0.010 0.000 0.248 227 N C -1.265 174.126 175.510 -0.198 0.000 1.093 227 N CA 0.989 53.924 53.050 -0.191 0.000 0.699 227 N CB -1.068 37.306 38.487 -0.188 0.000 1.016 227 N HN 0.411 nan 8.380 nan 0.000 0.552 228 S N -2.147 113.427 115.700 -0.210 0.000 2.776 228 S HA 0.725 5.189 4.470 -0.010 0.000 0.292 228 S C -0.960 173.434 174.600 -0.342 0.000 1.187 228 S CA -0.922 57.190 58.200 -0.147 0.000 0.834 228 S CB 2.476 65.757 63.200 0.135 0.000 1.199 228 S HN 0.199 nan 8.310 nan 0.000 0.514 229 H N -0.585 118.518 119.070 0.056 0.000 2.928 229 H HA 0.459 5.010 4.556 -0.009 0.000 0.371 229 H C -0.747 174.609 175.328 0.047 0.000 1.186 229 H CA -0.724 55.337 56.048 0.020 0.000 1.134 229 H CB 1.327 31.107 29.762 0.031 0.000 1.824 229 H HN 0.556 nan 8.280 nan 0.000 0.554 230 L N 1.502 122.801 121.223 0.127 0.000 2.578 230 L HA -0.068 4.267 4.340 -0.010 0.000 0.279 230 L C 1.251 178.224 176.870 0.171 0.000 1.227 230 L CA 0.645 55.550 54.840 0.108 0.000 0.900 230 L CB 0.123 42.147 42.059 -0.060 0.000 1.144 230 L HN 0.521 nan 8.230 nan 0.000 0.496 231 T N 2.644 117.293 114.554 0.159 0.000 2.928 231 T HA 0.117 4.461 4.350 -0.010 0.000 0.305 231 T C 0.486 175.169 174.700 -0.030 0.000 1.035 231 T CA -0.532 61.631 62.100 0.106 0.000 1.145 231 T CB 0.339 69.318 68.868 0.186 0.000 0.963 231 T HN 0.766 nan 8.240 nan 0.000 0.545 232 S N 3.191 118.726 115.700 -0.276 0.000 2.669 232 S HA 0.682 5.146 4.470 -0.010 0.000 0.270 232 S C -0.578 173.524 174.600 -0.830 0.000 1.225 232 S CA -0.846 56.715 58.200 -1.064 0.000 0.991 232 S CB 1.340 63.872 63.200 -1.113 0.000 0.987 232 S HN 0.571 nan 8.310 nan 0.000 0.552 233 V N 1.380 120.612 119.914 -1.137 0.000 2.488 233 V HA 0.494 4.609 4.120 -0.010 0.000 0.293 233 V C 0.427 176.516 176.094 -0.008 0.000 1.027 233 V CA -0.162 61.988 62.300 -0.249 0.000 0.862 233 V CB 1.253 33.172 31.823 0.159 0.000 1.008 233 V HN 1.191 nan 8.190 nan 0.000 0.428 234 T N -1.004 113.564 114.554 0.024 0.000 3.170 234 T HA 0.368 4.713 4.350 -0.010 0.000 0.288 234 T C 0.296 175.113 174.700 0.195 0.000 0.992 234 T CA 0.343 62.529 62.100 0.144 0.000 0.909 234 T CB 0.271 69.170 68.868 0.051 0.000 1.133 234 T HN 0.860 nan 8.240 nan 0.000 0.530 235 S N -0.720 115.090 115.700 0.184 0.000 2.596 235 S HA 0.496 4.960 4.470 -0.010 0.000 0.270 235 S C 0.363 175.076 174.600 0.188 0.000 1.155 235 S CA -0.837 57.492 58.200 0.216 0.000 0.827 235 S CB 1.809 65.096 63.200 0.145 0.000 1.130 235 S HN 0.037 nan 8.310 nan 0.000 0.467 236 E N 1.075 121.435 120.200 0.266 0.000 2.085 236 E HA -0.152 4.192 4.350 -0.010 0.000 0.194 236 E C 2.096 178.750 176.600 0.089 0.000 0.994 236 E CA 1.814 58.338 56.400 0.206 0.000 0.801 236 E CB -0.212 29.617 29.700 0.216 0.000 0.743 236 E HN 0.787 nan 8.360 nan 0.000 0.453 237 S N 0.740 116.516 115.700 0.127 0.000 2.382 237 S HA -0.236 4.228 4.470 -0.010 0.000 0.228 237 S C 1.989 176.653 174.600 0.107 0.000 1.027 237 S CA 1.397 59.696 58.200 0.166 0.000 0.991 237 S CB -0.254 63.106 63.200 0.267 0.000 0.823 237 S HN 0.265 nan 8.310 nan 0.000 0.469 238 E N 1.069 121.355 120.200 0.144 0.000 2.072 238 E HA -0.225 4.119 4.350 -0.010 0.000 0.191 238 E C 2.320 178.848 176.600 -0.119 0.000 0.985 238 E CA 1.128 57.551 56.400 0.039 0.000 0.801 238 E CB -0.219 29.572 29.700 0.152 0.000 0.750 238 E HN 0.600 nan 8.360 nan 0.000 0.452 239 Q N 1.151 120.851 119.800 -0.166 0.000 2.096 239 Q HA -0.238 4.096 4.340 -0.010 0.000 0.204 239 Q C 1.929 177.867 176.000 -0.104 0.000 0.982 239 Q CA 2.128 57.799 55.803 -0.219 0.000 0.850 239 Q CB -0.143 28.241 28.738 -0.590 0.000 0.901 239 Q HN 0.333 nan 8.270 nan 0.000 0.422 240 E N -0.941 119.171 120.200 -0.147 0.000 2.038 240 E HA -0.221 4.123 4.350 -0.010 0.000 0.195 240 E C 1.789 178.018 176.600 -0.619 0.000 1.000 240 E CA 1.308 57.467 56.400 -0.403 0.000 0.803 240 E CB -0.393 29.173 29.700 -0.225 0.000 0.750 240 E HN 0.492 nan 8.360 nan 0.000 0.448 241 F N 1.497 121.037 119.950 -0.683 0.000 2.091 241 F HA -0.246 4.275 4.527 -0.010 0.000 0.299 241 F C 1.966 177.406 175.800 -0.599 0.000 1.103 241 F CA 1.635 59.133 58.000 -0.838 0.000 1.228 241 F CB -0.331 37.709 39.000 -1.600 0.000 0.984 241 F HN 0.016 nan 8.300 nan 0.000 0.477 242 L N -0.653 120.240 121.223 -0.550 0.000 2.027 242 L HA -0.215 4.119 4.340 -0.010 0.000 0.206 242 L C 2.614 179.339 176.870 -0.242 0.000 1.074 242 L CA 1.644 56.254 54.840 -0.384 0.000 0.745 242 L CB -1.259 40.721 42.059 -0.132 0.000 0.898 242 L HN 0.438 nan 8.230 nan 0.000 0.433 243 Y N 0.058 120.240 120.300 -0.197 0.000 2.314 243 Y HA -0.089 4.459 4.550 -0.004 0.000 0.293 243 Y C 2.245 178.045 175.900 -0.167 0.000 1.129 243 Y CA 0.683 58.709 58.100 -0.123 0.000 1.201 243 Y CB -0.709 37.698 38.460 -0.088 0.000 0.999 243 Y HN -0.060 nan 8.280 nan 0.000 0.541 244 K N 0.112 120.119 120.400 -0.654 0.000 2.057 244 K HA -0.077 4.237 4.320 -0.010 0.000 0.206 244 K C 1.934 178.280 176.600 -0.423 0.000 1.050 244 K CA 1.865 57.837 56.287 -0.526 0.000 0.935 244 K CB -0.227 31.890 32.500 -0.638 0.000 0.715 244 K HN 0.391 nan 8.250 nan 0.000 0.439 245 T N 0.945 115.122 114.554 -0.629 0.000 2.857 245 T HA -0.055 4.289 4.350 -0.010 0.000 0.266 245 T C 1.968 176.307 174.700 -0.602 0.000 1.048 245 T CA 1.032 62.654 62.100 -0.797 0.000 1.139 245 T CB -0.173 67.847 68.868 -1.414 0.000 0.874 245 T HN 0.253 nan 8.240 nan 0.000 0.455 246 A N 1.134 123.784 122.820 -0.284 0.000 2.032 246 A HA 0.204 4.518 4.320 -0.010 0.000 0.221 246 A C 2.222 179.880 177.584 0.123 0.000 1.165 246 A CA 1.535 53.609 52.037 0.062 0.000 0.645 246 A CB -1.469 17.673 19.000 0.235 0.000 0.807 246 A HN 0.874 nan 8.150 nan 0.000 0.453 247 G N -2.357 106.435 108.800 -0.014 0.000 2.296 247 G HA2 0.094 4.048 3.960 -0.010 0.000 0.282 247 G HA3 0.094 4.048 3.960 -0.010 0.000 0.282 247 G C 1.526 176.450 174.900 0.040 0.000 1.014 247 G CA 1.090 46.184 45.100 -0.010 0.000 0.812 247 G HN 2.180 nan 8.290 nan 0.000 0.508 248 G N -2.255 106.593 108.800 0.079 0.000 2.157 248 G HA2 -0.186 3.769 3.960 -0.010 0.000 0.248 248 G HA3 -0.186 3.769 3.960 -0.010 0.000 0.248 248 G C 0.348 175.275 174.900 0.045 0.000 0.979 248 G CA 0.504 45.637 45.100 0.055 0.000 0.650 248 G HN 1.284 nan 8.290 nan 0.000 0.529 249 L N 0.559 121.831 121.223 0.082 0.000 2.360 249 L HA 0.641 4.976 4.340 -0.010 0.000 0.271 249 L C 0.945 177.780 176.870 -0.059 0.000 1.057 249 L CA -1.240 53.586 54.840 -0.023 0.000 0.803 249 L CB 1.355 43.357 42.059 -0.094 0.000 1.207 249 L HN 0.009 nan 8.230 nan 0.000 0.445 250 I N 1.565 122.011 120.570 -0.206 0.000 2.371 250 I HA 0.207 4.371 4.170 -0.010 0.000 0.290 250 I C -1.043 174.844 176.117 -0.383 0.000 1.028 250 I CA -0.135 61.024 61.300 -0.235 0.000 1.345 250 I CB 0.335 38.140 38.000 -0.325 0.000 1.407 250 I HN 0.371 nan 8.210 nan 0.000 0.501 251 Y N 4.027 124.266 120.300 -0.101 0.000 2.361 251 Y HA 0.287 4.830 4.550 -0.011 0.000 0.337 251 Y C -0.311 175.616 175.900 0.046 0.000 0.965 251 Y CA -0.739 57.354 58.100 -0.011 0.000 1.091 251 Y CB 1.278 39.739 38.460 0.002 0.000 1.182 251 Y HN 0.509 nan 8.280 nan 0.000 0.450 252 W N 5.747 127.209 121.300 0.270 0.000 2.231 252 W HA 0.333 4.985 4.660 -0.013 0.000 0.341 252 W C 0.289 176.953 176.519 0.241 0.000 1.298 252 W CA -0.193 57.318 57.345 0.276 0.000 1.266 252 W CB 0.439 30.108 29.460 0.349 0.000 1.172 252 W HN 0.397 nan 8.180 nan 0.000 0.568 253 I N -0.493 120.407 120.570 0.551 0.000 3.445 253 I HA 0.720 4.884 4.170 -0.010 0.000 0.303 253 I C 1.041 177.453 176.117 0.491 0.000 1.129 253 I CA -1.240 60.282 61.300 0.371 0.000 0.989 253 I CB 1.329 39.459 38.000 0.218 0.000 1.314 253 I HN 0.483 nan 8.210 nan 0.000 0.488 254 G N 1.913 111.004 108.800 0.486 0.000 3.155 254 G HA2 0.217 4.171 3.960 -0.010 0.000 0.213 254 G HA3 0.217 4.171 3.960 -0.010 0.000 0.213 254 G C 0.367 175.737 174.900 0.783 0.000 1.196 254 G CA -0.181 45.303 45.100 0.640 0.000 0.846 254 G HN 0.379 nan 8.290 nan 0.000 0.516 255 L N 0.974 122.507 121.223 0.517 0.000 2.360 255 L HA 0.452 4.786 4.340 -0.010 0.000 0.276 255 L C 0.340 177.312 176.870 0.170 0.000 1.121 255 L CA 0.123 55.002 54.840 0.064 0.000 0.845 255 L CB 1.443 43.310 42.059 -0.320 0.000 1.143 255 L HN 0.036 nan 8.230 nan 0.000 0.452 256 T N 3.171 117.790 114.554 0.108 0.000 3.012 256 T HA 0.255 4.599 4.350 -0.010 0.000 0.330 256 T C -0.848 173.653 174.700 -0.331 0.000 1.321 256 T CA -0.863 61.108 62.100 -0.215 0.000 1.067 256 T CB 1.131 69.549 68.868 -0.750 0.000 1.235 256 T HN 0.449 nan 8.240 nan 0.000 0.479 257 K N 1.969 121.964 120.400 -0.676 0.000 2.326 257 K HA 0.686 5.000 4.320 -0.010 0.000 0.275 257 K C -0.148 176.169 176.600 -0.472 0.000 1.018 257 K CA -0.368 55.452 56.287 -0.778 0.000 0.962 257 K CB 1.013 32.960 32.500 -0.922 0.000 0.953 257 K HN 0.681 nan 8.250 nan 0.000 0.475 258 A N 1.380 123.969 122.820 -0.384 0.000 2.583 258 A HA 0.822 5.136 4.320 -0.010 0.000 0.289 258 A C -0.329 177.127 177.584 -0.214 0.000 1.151 258 A CA -0.174 51.714 52.037 -0.249 0.000 0.695 258 A CB 1.270 20.177 19.000 -0.156 0.000 1.290 258 A HN 0.837 nan 8.150 nan 0.000 0.419 262 G N 2.795 111.442 108.800 -0.254 0.000 2.198 262 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.257 262 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.257 262 G C -0.349 174.264 174.900 -0.477 0.000 1.042 262 G CA 0.515 45.382 45.100 -0.388 0.000 0.791 262 G HN 0.092 nan 8.290 nan 0.000 0.502 263 D N -0.540 119.653 120.400 -0.346 0.000 2.399 263 D HA 0.250 4.884 4.640 -0.010 0.000 0.241 263 D C 1.037 177.035 176.300 -0.503 0.000 1.133 263 D CA 0.027 53.829 54.000 -0.331 0.000 0.890 263 D CB 0.420 41.140 40.800 -0.133 0.000 1.201 263 D HN 0.351 nan 8.370 nan 0.000 0.432 264 W N 1.191 122.210 121.300 -0.469 0.000 2.170 264 W HA 0.151 4.801 4.660 -0.016 0.000 0.342 264 W C 1.053 177.009 176.519 -0.938 0.000 1.294 264 W CA 0.002 56.852 57.345 -0.824 0.000 1.246 264 W CB 0.369 29.095 29.460 -1.223 0.000 1.156 264 W HN 0.219 nan 8.180 nan 0.000 0.572 265 S N 1.310 116.745 115.700 -0.442 0.000 2.638 265 S HA 0.618 5.082 4.470 -0.010 0.000 0.274 265 S C -1.634 172.871 174.600 -0.160 0.000 1.157 265 S CA -1.338 56.736 58.200 -0.209 0.000 0.826 265 S CB 1.084 64.245 63.200 -0.066 0.000 1.139 265 S HN 0.462 nan 8.310 nan 0.000 0.474 266 W N 0.803 122.249 121.300 0.243 0.000 2.433 266 W HA 0.557 5.212 4.660 -0.007 0.000 0.315 266 W C 1.327 177.941 176.519 0.160 0.000 1.087 266 W CA -0.891 56.585 57.345 0.217 0.000 1.205 266 W CB 1.768 31.354 29.460 0.209 0.000 1.288 266 W HN 0.618 nan 8.180 nan 0.000 0.504 267 V N 3.184 123.388 119.914 0.485 0.000 2.720 267 V HA -0.270 3.844 4.120 -0.010 0.000 0.256 267 V C 1.663 177.771 176.094 0.023 0.000 1.082 267 V CA 2.624 65.114 62.300 0.317 0.000 1.101 267 V CB -0.407 31.682 31.823 0.444 0.000 0.693 267 V HN 0.720 nan 8.190 nan 0.000 0.479 268 D N -1.841 118.562 120.400 0.006 0.000 2.363 268 D HA -0.051 4.583 4.640 -0.010 0.000 0.226 268 D C 0.811 177.062 176.300 -0.081 0.000 1.020 268 D CA 0.816 54.655 54.000 -0.268 0.000 0.892 268 D CB -0.237 40.490 40.800 -0.122 0.000 0.900 268 D HN 0.511 nan 8.370 nan 0.000 0.531 269 D N -1.252 119.196 120.400 0.080 0.000 3.006 269 D HA -0.137 4.497 4.640 -0.010 0.000 0.205 269 D C -0.652 175.750 176.300 0.169 0.000 1.075 269 D CA 1.006 55.079 54.000 0.121 0.000 1.000 269 D CB -2.154 38.679 40.800 0.056 0.000 1.097 269 D HN 0.282 nan 8.370 nan 0.000 0.426 270 T N 2.367 117.047 114.554 0.209 0.000 2.831 270 T HA 0.252 4.596 4.350 -0.010 0.000 0.291 270 T C -2.202 172.741 174.700 0.405 0.000 0.981 270 T CA -0.512 61.728 62.100 0.233 0.000 1.174 270 T CB 0.966 69.900 68.868 0.110 0.000 0.929 270 T HN -0.046 nan 8.240 nan 0.000 0.532 271 P HA 0.047 nan 4.420 nan 0.000 0.264 271 P C -0.508 177.057 177.300 0.443 0.000 1.183 271 P CA -0.217 63.069 63.100 0.311 0.000 0.763 271 P CB 0.226 32.049 31.700 0.205 0.000 0.807 272 F N 3.766 123.873 119.950 0.262 0.000 2.445 272 F HA 0.242 4.759 4.527 -0.016 0.000 0.359 272 F C 0.655 176.592 175.800 0.228 0.000 1.101 272 F CA -0.362 57.772 58.000 0.223 0.000 1.177 272 F CB 0.295 39.300 39.000 0.009 0.000 1.110 272 F HN 0.163 nan 8.300 nan 0.000 0.522 273 N N 6.331 124.898 118.700 -0.222 0.000 2.558 273 N HA 0.070 4.804 4.740 -0.010 0.000 0.233 273 N C 0.833 176.192 175.510 -0.252 0.000 1.038 273 N CA -0.058 52.926 53.050 -0.109 0.000 0.934 273 N CB 0.915 39.395 38.487 -0.012 0.000 1.175 273 N HN 0.845 nan 8.380 nan 0.000 0.512 274 K N 2.408 122.835 120.400 0.046 0.000 2.032 274 K HA -0.089 4.225 4.320 -0.010 0.000 0.209 274 K C 1.262 177.939 176.600 0.130 0.000 1.048 274 K CA 1.325 57.763 56.287 0.251 0.000 0.927 274 K CB 0.121 32.849 32.500 0.380 0.000 0.712 274 K HN 0.288 nan 8.250 nan 0.000 0.441 275 V N 1.405 121.360 119.914 0.070 0.000 2.287 275 V HA -0.244 3.870 4.120 -0.010 0.000 0.248 275 V C 2.158 178.225 176.094 -0.044 0.000 1.053 275 V CA 1.734 64.049 62.300 0.026 0.000 1.027 275 V CB -0.432 31.404 31.823 0.021 0.000 0.646 275 V HN 0.441 nan 8.190 nan 0.000 0.447 276 Q N -0.664 119.090 119.800 -0.077 0.000 2.482 276 Q HA 0.075 4.409 4.340 -0.010 0.000 0.209 276 Q C 1.974 177.759 176.000 -0.357 0.000 0.961 276 Q CA 0.577 56.279 55.803 -0.168 0.000 0.945 276 Q CB 0.406 29.096 28.738 -0.081 0.000 1.012 276 Q HN 0.600 nan 8.270 nan 0.000 0.515 277 S N -0.416 115.145 115.700 -0.232 0.000 2.526 277 S HA -0.009 4.455 4.470 -0.010 0.000 0.220 277 S C 1.917 176.440 174.600 -0.129 0.000 1.017 277 S CA 0.370 58.428 58.200 -0.237 0.000 0.930 277 S CB 0.477 63.755 63.200 0.129 0.000 0.856 277 S HN 0.339 nan 8.310 nan 0.000 0.497 278 V N 1.425 121.347 119.914 0.012 0.000 2.392 278 V HA -0.099 4.015 4.120 -0.010 0.000 0.249 278 V C 2.058 178.146 176.094 -0.010 0.000 1.059 278 V CA 1.693 64.081 62.300 0.148 0.000 1.051 278 V CB -0.784 31.083 31.823 0.073 0.000 0.658 278 V HN 0.320 nan 8.190 nan 0.000 0.455 279 R N -1.067 119.273 120.500 -0.267 0.000 2.241 279 R HA -0.034 4.301 4.340 -0.010 0.000 0.224 279 R C 1.698 177.809 176.300 -0.315 0.000 1.101 279 R CA 1.614 57.513 56.100 -0.336 0.000 0.995 279 R CB -0.158 29.826 30.300 -0.525 0.000 0.870 279 R HN 0.617 nan 8.270 nan 0.000 0.463 280 F N -2.212 117.460 119.950 -0.464 0.000 2.731 280 F HA 0.174 4.695 4.527 -0.011 0.000 0.298 280 F C 0.148 175.346 175.800 -1.003 0.000 1.106 280 F CA -0.820 56.595 58.000 -0.974 0.000 1.329 280 F CB -0.219 37.685 39.000 -1.826 0.000 1.100 280 F HN -0.085 nan 8.300 nan 0.000 0.592 281 W N 1.182 122.307 121.300 -0.292 0.000 2.261 281 W HA 0.448 5.116 4.660 0.013 0.000 0.323 281 W C 0.272 176.750 176.519 -0.069 0.000 1.243 281 W CA -0.730 56.566 57.345 -0.082 0.000 1.210 281 W CB 0.368 29.836 29.460 0.013 0.000 1.149 281 W HN -0.290 nan 8.180 nan 0.000 0.562 282 I N 5.410 126.129 120.570 0.249 0.000 2.752 282 I HA -0.063 4.101 4.170 -0.010 0.000 0.289 282 I C -1.647 174.548 176.117 0.129 0.000 1.197 282 I CA -1.427 59.954 61.300 0.136 0.000 1.432 282 I CB -0.008 38.064 38.000 0.119 0.000 1.359 282 I HN 0.008 nan 8.210 nan 0.000 0.571 283 P HA -0.064 nan 4.420 nan 0.000 0.260 283 P C 0.811 178.130 177.300 0.032 0.000 1.172 283 P CA 1.087 64.212 63.100 0.041 0.000 0.760 283 P CB 0.429 32.140 31.700 0.019 0.000 0.773 284 G N 2.004 110.810 108.800 0.011 0.000 2.268 284 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.240 284 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.240 284 G C 0.057 174.941 174.900 -0.028 0.000 1.010 284 G CA -0.315 44.781 45.100 -0.007 0.000 0.618 284 G HN 0.536 nan 8.290 nan 0.000 0.516 285 E N 1.952 122.146 120.200 -0.009 0.000 2.283 285 E HA 0.451 4.796 4.350 -0.010 0.000 0.271 285 E C -2.528 173.849 176.600 -0.372 0.000 1.031 285 E CA -1.819 54.547 56.400 -0.057 0.000 0.868 285 E CB 1.719 31.502 29.700 0.139 0.000 1.094 285 E HN 0.270 nan 8.360 nan 0.000 0.401 286 P HA 0.072 nan 4.420 nan 0.000 0.282 286 P C 0.015 177.226 177.300 -0.149 0.000 1.262 286 P CA -0.200 62.635 63.100 -0.443 0.000 0.773 286 P CB 0.487 31.813 31.700 -0.625 0.000 0.879 287 N N 2.595 121.276 118.700 -0.032 0.000 2.254 287 N HA -0.072 4.662 4.740 -0.010 0.000 0.190 287 N C 0.437 175.963 175.510 0.025 0.000 1.107 287 N CA -0.174 52.873 53.050 -0.005 0.000 0.869 287 N CB -0.894 37.597 38.487 0.007 0.000 0.983 287 N HN 0.226 nan 8.380 nan 0.000 0.487 288 N N 0.283 119.020 118.700 0.062 0.000 2.725 288 N HA -0.210 4.525 4.740 -0.010 0.000 0.251 288 N C -0.726 174.803 175.510 0.032 0.000 1.031 288 N CA 0.728 53.816 53.050 0.064 0.000 0.720 288 N CB -1.587 36.937 38.487 0.061 0.000 0.930 288 N HN 0.599 nan 8.380 nan 0.000 0.543 289 A N 0.357 123.199 122.820 0.037 0.000 2.526 289 A HA 0.482 4.796 4.320 -0.010 0.000 0.267 289 A C 1.747 179.338 177.584 0.013 0.000 1.095 289 A CA 0.882 52.935 52.037 0.027 0.000 0.775 289 A CB -0.615 18.409 19.000 0.039 0.000 1.036 289 A HN 1.606 nan 8.150 nan 0.000 0.510 290 G N 2.607 111.412 108.800 0.008 0.000 2.141 290 G HA2 -0.249 3.706 3.960 -0.010 0.000 0.242 290 G HA3 -0.249 3.706 3.960 -0.010 0.000 0.242 290 G C 0.320 175.216 174.900 -0.006 0.000 0.982 290 G CA 0.261 45.362 45.100 0.002 0.000 0.662 290 G HN 1.460 nan 8.290 nan 0.000 0.527 291 N N -1.012 117.688 118.700 -0.001 0.000 2.725 291 N HA -0.186 4.549 4.740 -0.010 0.000 0.249 291 N C 0.371 175.867 175.510 -0.024 0.000 1.103 291 N CA 1.662 54.721 53.050 0.016 0.000 0.707 291 N CB -1.131 37.372 38.487 0.027 0.000 1.043 291 N HN 0.808 nan 8.380 nan 0.000 0.553 292 N N 0.151 118.752 118.700 -0.165 0.000 2.193 292 N HA 0.060 4.794 4.740 -0.010 0.000 0.236 292 N C -1.253 173.930 175.510 -0.546 0.000 1.347 292 N CA 0.011 52.834 53.050 -0.378 0.000 0.812 292 N CB 0.637 39.042 38.487 -0.136 0.000 1.297 292 N HN 0.208 nan 8.380 nan 0.000 0.499 293 E N 0.551 120.482 120.200 -0.449 0.000 2.267 293 E HA 0.176 4.520 4.350 -0.010 0.000 0.241 293 E C -0.392 176.202 176.600 -0.010 0.000 0.950 293 E CA -0.336 55.987 56.400 -0.128 0.000 0.776 293 E CB 0.334 30.090 29.700 0.094 0.000 1.207 293 E HN 0.335 nan 8.360 nan 0.000 0.436 294 H N -0.266 118.830 119.070 0.044 0.000 2.594 294 H HA 0.220 4.769 4.556 -0.012 0.000 0.279 294 H C 0.080 175.312 175.328 -0.159 0.000 1.042 294 H CA -0.426 55.522 56.048 -0.167 0.000 1.177 294 H CB 0.200 29.806 29.762 -0.258 0.000 1.524 294 H HN 0.277 nan 8.280 nan 0.000 0.537 295 c N -0.136 118.575 118.600 0.185 0.000 2.889 295 c HA 0.817 5.381 4.570 -0.010 0.000 0.307 295 c C 0.925 175.309 174.090 0.490 0.000 1.251 295 c CA -0.794 55.564 56.329 0.048 0.000 1.593 295 c CB 1.950 44.098 42.510 -0.603 0.000 2.104 295 c HN 0.574 nan 8.230 nan 0.000 0.476 296 G N 1.460 110.507 108.800 0.413 0.000 2.524 296 G HA2 0.701 4.655 3.960 -0.010 0.000 0.310 296 G HA3 0.701 4.655 3.960 -0.010 0.000 0.310 296 G C -1.359 173.787 174.900 0.411 0.000 1.279 296 G CA -0.398 44.870 45.100 0.280 0.000 0.974 296 G HN 0.910 nan 8.290 nan 0.000 0.484 297 N N -0.332 118.477 118.700 0.181 0.000 2.405 297 N HA 0.564 5.298 4.740 -0.010 0.000 0.285 297 N C -1.071 174.465 175.510 0.044 0.000 1.262 297 N CA -0.995 52.102 53.050 0.078 0.000 0.773 297 N CB 1.639 39.920 38.487 -0.344 0.000 1.490 297 N HN 0.362 nan 8.380 nan 0.000 0.486 298 I N 0.513 121.143 120.570 0.099 0.000 2.342 298 I HA 0.215 4.379 4.170 -0.010 0.000 0.291 298 I C 1.096 177.258 176.117 0.075 0.000 1.010 298 I CA -0.233 61.173 61.300 0.178 0.000 1.308 298 I CB 1.349 39.487 38.000 0.230 0.000 1.400 298 I HN 0.803 nan 8.210 nan 0.000 0.488 299 K N 5.007 125.440 120.400 0.054 0.000 2.424 299 K HA 0.385 4.700 4.320 -0.010 0.000 0.200 299 K C 0.311 176.913 176.600 0.003 0.000 1.279 299 K CA 0.070 56.348 56.287 -0.016 0.000 0.918 299 K CB 0.711 33.185 32.500 -0.043 0.000 1.287 299 K HN 0.642 nan 8.250 nan 0.000 0.502 300 A N 2.327 125.144 122.820 -0.004 0.000 2.324 300 A HA 0.501 4.815 4.320 -0.010 0.000 0.330 300 A C -2.589 174.926 177.584 -0.114 0.000 1.165 300 A CA -1.743 50.263 52.037 -0.052 0.000 0.813 300 A CB 0.695 19.652 19.000 -0.072 0.000 1.197 300 A HN 0.138 nan 8.150 nan 0.000 0.484 301 P HA 0.222 nan 4.420 nan 0.000 0.252 301 P C -0.487 176.389 177.300 -0.708 0.000 1.727 301 P CA 0.453 63.450 63.100 -0.173 0.000 1.134 301 P CB 0.232 31.966 31.700 0.055 0.000 1.876 302 S N 1.803 116.694 115.700 -1.348 0.000 2.615 302 S HA 0.254 4.718 4.470 -0.010 0.000 0.268 302 S C 0.692 174.743 174.600 -0.915 0.000 1.146 302 S CA -0.684 56.876 58.200 -1.066 0.000 0.818 302 S CB 0.341 63.286 63.200 -0.426 0.000 1.111 302 S HN 0.085 nan 8.310 nan 0.000 0.465 303 L N 1.015 121.997 121.223 -0.401 0.000 2.141 303 L HA 0.066 4.400 4.340 -0.010 0.000 0.209 303 L C 0.829 177.626 176.870 -0.121 0.000 1.094 303 L CA 1.032 55.809 54.840 -0.105 0.000 0.763 303 L CB -0.246 41.854 42.059 0.069 0.000 0.908 303 L HN 0.634 nan 8.230 nan 0.000 0.437 304 Q N -0.361 119.346 119.800 -0.155 0.000 2.534 304 Q HA 0.222 4.556 4.340 -0.010 0.000 0.223 304 Q C 0.554 176.462 176.000 -0.154 0.000 1.239 304 Q CA 0.262 55.987 55.803 -0.130 0.000 0.936 304 Q CB 1.067 29.765 28.738 -0.067 0.000 1.457 304 Q HN 0.253 nan 8.270 nan 0.000 0.547 305 A N 2.179 124.874 122.820 -0.208 0.000 2.074 305 A HA 0.153 4.467 4.320 -0.010 0.000 0.200 305 A C -0.445 177.199 177.584 0.100 0.000 1.335 305 A CA -0.232 51.749 52.037 -0.094 0.000 0.922 305 A CB 0.449 19.404 19.000 -0.075 0.000 0.972 305 A HN 0.523 nan 8.150 nan 0.000 0.475 306 W N 0.856 122.113 121.300 -0.072 0.000 2.261 306 W HA 0.596 5.248 4.660 -0.013 0.000 0.323 306 W C 0.012 176.594 176.519 0.107 0.000 1.243 306 W CA -1.125 56.139 57.345 -0.135 0.000 1.210 306 W CB -0.103 28.981 29.460 -0.626 0.000 1.149 306 W HN 0.304 nan 8.180 nan 0.000 0.562 307 N N 1.774 120.667 118.700 0.322 0.000 2.265 307 N HA 0.215 4.949 4.740 -0.010 0.000 0.300 307 N C -1.240 174.471 175.510 0.335 0.000 1.148 307 N CA -0.513 52.731 53.050 0.322 0.000 0.772 307 N CB 1.430 39.996 38.487 0.131 0.000 1.434 307 N HN 0.326 nan 8.380 nan 0.000 0.481 308 D N 1.104 121.719 120.400 0.358 0.000 2.225 308 D HA 0.649 5.283 4.640 -0.010 0.000 0.249 308 D C -0.865 175.605 176.300 0.284 0.000 1.052 308 D CA -0.625 53.591 54.000 0.360 0.000 0.909 308 D CB 1.540 42.616 40.800 0.460 0.000 1.186 308 D HN 0.591 nan 8.370 nan 0.000 0.431 309 A N 1.470 124.508 122.820 0.362 0.000 2.610 309 A HA 0.625 4.939 4.320 -0.010 0.000 0.291 309 A C -3.020 174.820 177.584 0.426 0.000 1.086 309 A CA -1.494 50.747 52.037 0.341 0.000 0.677 309 A CB 1.302 20.469 19.000 0.277 0.000 1.278 309 A HN 0.423 nan 8.150 nan 0.000 0.414 310 P HA 0.239 nan 4.420 nan 0.000 0.267 310 P C 0.651 178.211 177.300 0.433 0.000 1.205 310 P CA -0.230 63.016 63.100 0.243 0.000 0.765 310 P CB 0.391 32.188 31.700 0.162 0.000 0.828 311 c N 1.427 120.150 118.600 0.205 0.000 2.410 311 c HA -0.103 4.461 4.570 -0.010 0.000 0.281 311 c C 1.750 175.983 174.090 0.239 0.000 1.318 311 c CA 0.987 57.370 56.329 0.089 0.000 1.776 311 c CB -1.292 41.176 42.510 -0.070 0.000 1.942 311 c HN 0.604 nan 8.230 nan 0.000 0.508 312 D N 0.333 120.872 120.400 0.231 0.000 2.349 312 D HA 0.046 4.680 4.640 -0.010 0.000 0.224 312 D C 0.723 177.169 176.300 0.243 0.000 1.029 312 D CA 0.705 54.828 54.000 0.205 0.000 0.879 312 D CB -0.031 40.842 40.800 0.123 0.000 0.906 312 D HN 0.465 nan 8.370 nan 0.000 0.528 313 K N 0.781 121.407 120.400 0.378 0.000 2.144 313 K HA 0.211 4.526 4.320 -0.010 0.000 0.270 313 K C -0.241 176.506 176.600 0.245 0.000 1.005 313 K CA -0.405 56.019 56.287 0.228 0.000 0.932 313 K CB 0.913 33.540 32.500 0.211 0.000 1.021 313 K HN -0.122 nan 8.250 nan 0.000 0.462 314 T N 0.554 115.041 114.554 -0.113 0.000 2.767 314 T HA 0.595 4.940 4.350 -0.010 0.000 0.288 314 T C -0.475 173.904 174.700 -0.536 0.000 0.963 314 T CA -0.552 61.511 62.100 -0.062 0.000 1.019 314 T CB 0.036 68.886 68.868 -0.031 0.000 0.923 314 T HN 0.248 nan 8.240 nan 0.000 0.468 315 F N 0.787 120.745 119.950 0.014 0.000 2.629 315 F HA 0.551 5.073 4.527 -0.008 0.000 0.316 315 F C 0.173 175.989 175.800 0.026 0.000 1.081 315 F CA -1.630 56.240 58.000 -0.216 0.000 0.954 315 F CB 1.454 40.024 39.000 -0.717 0.000 1.337 315 F HN 0.474 nan 8.300 nan 0.000 0.474 316 L N 1.663 122.940 121.223 0.091 0.000 2.483 316 L HA 0.198 4.532 4.340 -0.010 0.000 0.277 316 L C -0.556 176.490 176.870 0.293 0.000 1.248 316 L CA 0.286 55.134 54.840 0.012 0.000 0.825 316 L CB -0.034 41.783 42.059 -0.403 0.000 1.096 316 L HN 0.594 nan 8.230 nan 0.000 0.512 317 F N -1.025 119.109 119.950 0.307 0.000 2.662 317 F HA 0.762 5.282 4.527 -0.011 0.000 0.312 317 F C -1.019 174.902 175.800 0.202 0.000 1.113 317 F CA -1.265 56.939 58.000 0.340 0.000 0.951 317 F CB 1.144 40.315 39.000 0.284 0.000 1.344 317 F HN 0.044 nan 8.300 nan 0.000 0.462 318 I N 2.237 122.949 120.570 0.236 0.000 2.418 318 I HA 0.442 4.606 4.170 -0.010 0.000 0.287 318 I C -0.930 175.274 176.117 0.145 0.000 1.008 318 I CA -0.577 60.646 61.300 -0.130 0.000 1.104 318 I CB 1.592 39.296 38.000 -0.494 0.000 1.264 318 I HN 0.709 nan 8.210 nan 0.000 0.438 319 c N 5.044 123.767 118.600 0.205 0.000 2.370 319 c HA 0.530 5.094 4.570 -0.010 0.000 0.354 319 c C 0.228 174.497 174.090 0.299 0.000 1.218 319 c CA -0.686 55.816 56.329 0.288 0.000 2.154 319 c CB 1.063 43.792 42.510 0.365 0.000 2.391 319 c HN 0.695 nan 8.230 nan 0.000 0.540 320 K N 2.051 122.590 120.400 0.232 0.000 2.397 320 K HA 0.599 4.913 4.320 -0.010 0.000 0.253 320 K C -1.021 175.627 176.600 0.080 0.000 0.932 320 K CA -0.434 55.869 56.287 0.027 0.000 0.795 320 K CB 1.154 33.583 32.500 -0.117 0.000 1.159 320 K HN 0.848 nan 8.250 nan 0.000 0.424 321 R N 5.049 125.565 120.500 0.027 0.000 2.514 321 R HA 0.372 4.706 4.340 -0.010 0.000 0.296 321 R C -2.710 173.578 176.300 -0.020 0.000 1.012 321 R CA -1.869 54.212 56.100 -0.031 0.000 0.897 321 R CB 1.716 31.867 30.300 -0.248 0.000 1.184 321 R HN 0.429 nan 8.270 nan 0.000 0.440 322 P HA -0.137 nan 4.420 nan 0.000 0.264 322 P C -1.203 176.144 177.300 0.079 0.000 1.183 322 P CA 0.242 63.347 63.100 0.007 0.000 0.763 322 P CB 0.165 31.863 31.700 -0.004 0.000 0.807 323 Y N 4.119 124.421 120.300 0.003 0.000 2.442 323 Y HA 0.230 4.774 4.550 -0.010 0.000 0.330 323 Y C -0.305 175.620 175.900 0.043 0.000 1.129 323 Y CA 0.221 58.367 58.100 0.077 0.000 1.365 323 Y CB 0.433 38.928 38.460 0.059 0.000 1.233 323 Y HN 0.067 nan 8.280 nan 0.000 0.529 324 V N 9.377 128.971 119.914 -0.533 0.000 2.357 324 V HA 0.308 4.422 4.120 -0.010 0.000 0.284 324 V C -1.708 174.003 176.094 -0.638 0.000 1.018 324 V CA -1.691 60.365 62.300 -0.408 0.000 0.841 324 V CB 0.970 32.644 31.823 -0.248 0.000 0.991 324 V HN 0.800 nan 8.190 nan 0.000 0.437 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 63.031 63.100 -0.116 0.000 0.800 325 P CB 0.000 31.719 31.700 0.031 0.000 0.726