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 1u12_1_B DATA FIRST_RESID 221 DATA SEQUENCE GDFVRNWQLV AAVPLFQKLG PAVLVEIVRA LRARTVPAGA VICRIGEPGD DATA SEQUENCE RMFFVVEGSV SVATPNPVEL GPGAFFGEMA LISGEPRSAT VSAATTVSLL DATA SEQUENCE SLHSADFQML CSSSPEIAEI FRKTALE 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 221 G HA2 0.000 nan 3.960 nan 0.000 0.244 221 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 221 G C 0.000 174.953 174.900 0.089 0.000 0.946 221 G CA 0.000 45.148 45.100 0.080 0.000 0.502 222 D N 0.073 120.536 120.400 0.104 0.000 2.234 222 D HA 0.152 4.792 4.640 0.000 0.000 0.205 222 D C 1.847 178.213 176.300 0.110 0.000 0.962 222 D CA 0.243 54.296 54.000 0.088 0.000 0.855 222 D CB 0.052 40.903 40.800 0.084 0.000 0.951 222 D HN 0.157 nan 8.370 nan 0.000 0.500 223 F N 1.151 121.114 119.950 0.022 0.000 2.113 223 F HA -0.179 4.348 4.527 0.000 0.000 0.297 223 F C 2.212 178.062 175.800 0.084 0.000 1.103 223 F CA 1.349 59.374 58.000 0.042 0.000 1.248 223 F CB -0.393 38.621 39.000 0.024 0.000 0.999 223 F HN -0.079 nan 8.300 nan 0.000 0.475 224 V N -0.219 119.748 119.914 0.088 0.000 2.379 224 V HA -0.161 3.960 4.120 0.000 0.000 0.245 224 V C 2.529 178.634 176.094 0.018 0.000 1.044 224 V CA 1.908 64.214 62.300 0.010 0.000 1.036 224 V CB -1.123 30.725 31.823 0.043 0.000 0.664 224 V HN 0.424 nan 8.190 nan 0.000 0.453 225 R N 1.187 121.698 120.500 0.019 0.000 2.097 225 R HA -0.257 4.083 4.340 0.000 0.000 0.236 225 R C 2.267 178.544 176.300 -0.038 0.000 1.135 225 R CA 2.735 58.842 56.100 0.011 0.000 0.934 225 R CB -0.837 29.474 30.300 0.018 0.000 0.846 225 R HN 0.735 nan 8.270 nan 0.000 0.431 226 N N -0.253 118.391 118.700 -0.093 0.000 2.137 226 N HA -0.246 4.494 4.740 0.000 0.000 0.190 226 N C 1.590 176.932 175.510 -0.281 0.000 1.017 226 N CA 1.314 54.242 53.050 -0.204 0.000 0.859 226 N CB -0.331 38.034 38.487 -0.204 0.000 1.002 226 N HN 0.439 nan 8.380 nan 0.000 0.428 227 W N 2.268 123.297 121.300 -0.453 0.000 2.333 227 W HA -0.218 4.442 4.660 0.000 0.000 0.316 227 W C 1.730 178.090 176.519 -0.266 0.000 1.215 227 W CA 1.539 58.622 57.345 -0.438 0.000 1.278 227 W CB -0.367 28.808 29.460 -0.475 0.000 1.154 227 W HN 0.186 nan 8.180 nan 0.000 0.486 228 Q N 0.229 120.095 119.800 0.110 0.000 2.170 228 Q HA -0.189 4.152 4.340 0.000 0.000 0.203 228 Q C 2.412 178.388 176.000 -0.039 0.000 0.976 228 Q CA 1.955 57.804 55.803 0.078 0.000 0.858 228 Q CB -0.461 28.346 28.738 0.114 0.000 0.907 228 Q HN 0.361 nan 8.270 nan 0.000 0.433 229 L N -0.629 120.535 121.223 -0.099 0.000 2.056 229 L HA -0.140 4.200 4.340 0.000 0.000 0.207 229 L C 2.230 178.984 176.870 -0.194 0.000 1.078 229 L CA 0.688 55.479 54.840 -0.081 0.000 0.749 229 L CB -0.443 41.543 42.059 -0.123 0.000 0.901 229 L HN 0.093 nan 8.230 nan 0.000 0.433 230 V N 0.289 119.931 119.914 -0.453 0.000 2.427 230 V HA -0.209 3.911 4.120 0.000 0.000 0.248 230 V C 2.701 178.665 176.094 -0.217 0.000 1.051 230 V CA 1.631 63.659 62.300 -0.453 0.000 1.048 230 V CB -0.740 30.672 31.823 -0.685 0.000 0.666 230 V HN 0.458 nan 8.190 nan 0.000 0.456 231 A N -0.111 122.510 122.820 -0.330 0.000 2.121 231 A HA 0.042 4.362 4.320 0.000 0.000 0.218 231 A C 2.243 179.782 177.584 -0.075 0.000 1.154 231 A CA 1.532 53.430 52.037 -0.232 0.000 0.679 231 A CB -0.438 18.423 19.000 -0.232 0.000 0.795 231 A HN 0.556 nan 8.150 nan 0.000 0.458 232 A N -0.611 122.181 122.820 -0.046 0.000 2.169 232 A HA 0.386 4.707 4.320 0.000 0.000 0.212 232 A C 0.902 178.415 177.584 -0.118 0.000 1.153 232 A CA 0.258 52.297 52.037 0.004 0.000 0.756 232 A CB -0.372 18.698 19.000 0.116 0.000 0.813 232 A HN 0.231 nan 8.150 nan 0.000 0.471 233 V N 0.711 120.436 119.914 -0.315 0.000 2.811 233 V HA 0.088 4.208 4.120 0.000 0.000 0.302 233 V C -1.306 174.546 176.094 -0.402 0.000 1.063 233 V CA -0.786 61.089 62.300 -0.708 0.000 1.088 233 V CB 1.109 32.365 31.823 -0.945 0.000 0.982 233 V HN 0.180 nan 8.190 nan 0.000 0.485 234 P HA -0.050 nan 4.420 nan 0.000 0.215 234 P C 1.799 178.977 177.300 -0.203 0.000 1.157 234 P CA 0.513 63.513 63.100 -0.167 0.000 0.856 234 P CB 0.088 31.735 31.700 -0.090 0.000 0.786 235 L N -0.993 120.013 121.223 -0.362 0.000 2.197 235 L HA -0.129 4.211 4.340 0.000 0.000 0.215 235 L C 1.722 178.418 176.870 -0.291 0.000 1.095 235 L CA 1.827 56.427 54.840 -0.399 0.000 0.764 235 L CB -1.376 40.296 42.059 -0.644 0.000 0.897 235 L HN -0.067 nan 8.230 nan 0.000 0.436 236 F N -0.911 118.935 119.950 -0.173 0.000 2.765 236 F HA -0.001 4.526 4.527 0.000 0.000 0.302 236 F C 2.209 177.940 175.800 -0.115 0.000 1.111 236 F CA 0.067 57.967 58.000 -0.167 0.000 1.359 236 F CB -0.180 38.674 39.000 -0.245 0.000 1.097 236 F HN 0.288 nan 8.300 nan 0.000 0.577 237 Q N 1.498 121.326 119.800 0.047 0.000 2.047 237 Q HA -0.295 4.045 4.340 0.000 0.000 0.211 237 Q C 1.992 178.017 176.000 0.042 0.000 1.005 237 Q CA 2.159 57.980 55.803 0.028 0.000 0.866 237 Q CB -0.932 27.810 28.738 0.007 0.000 0.938 237 Q HN 0.391 nan 8.270 nan 0.000 0.414 238 K N 1.295 121.725 120.400 0.050 0.000 2.505 238 K HA 0.306 4.626 4.320 0.000 0.000 0.192 238 K C 0.760 177.394 176.600 0.055 0.000 1.025 238 K CA 0.361 56.677 56.287 0.049 0.000 1.086 238 K CB -0.497 32.031 32.500 0.046 0.000 0.840 238 K HN 0.275 nan 8.250 nan 0.000 0.514 239 L N 0.566 121.825 121.223 0.060 0.000 2.395 239 L HA 0.452 4.793 4.340 0.000 0.000 0.269 239 L C 1.264 178.150 176.870 0.027 0.000 1.133 239 L CA -0.972 53.894 54.840 0.043 0.000 0.812 239 L CB 1.537 43.610 42.059 0.024 0.000 1.125 239 L HN 0.349 nan 8.230 nan 0.000 0.452 240 G N 1.666 110.486 108.800 0.035 0.000 2.616 240 G HA2 0.289 4.249 3.960 0.000 0.000 0.268 240 G HA3 0.289 4.249 3.960 0.000 0.000 0.268 240 G C -2.021 172.926 174.900 0.078 0.000 1.213 240 G CA -0.905 44.230 45.100 0.058 0.000 0.926 240 G HN 0.449 nan 8.290 nan 0.000 0.523 241 P HA -0.079 nan 4.420 nan 0.000 0.215 241 P C 2.236 179.693 177.300 0.263 0.000 1.157 241 P CA 2.101 65.404 63.100 0.339 0.000 0.863 241 P CB 0.094 31.987 31.700 0.322 0.000 0.787 242 A N -0.614 122.300 122.820 0.157 0.000 1.997 242 A HA -0.202 4.118 4.320 0.000 0.000 0.221 242 A C 2.225 179.851 177.584 0.070 0.000 1.172 242 A CA 2.118 54.223 52.037 0.114 0.000 0.645 242 A CB -1.750 17.292 19.000 0.071 0.000 0.813 242 A HN 0.090 nan 8.150 nan 0.000 0.454 243 V N -0.535 119.394 119.914 0.024 0.000 2.535 243 V HA -0.117 4.003 4.120 0.000 0.000 0.246 243 V C 2.403 178.404 176.094 -0.154 0.000 1.045 243 V CA 1.316 63.593 62.300 -0.039 0.000 1.058 243 V CB -0.628 31.177 31.823 -0.028 0.000 0.689 243 V HN 0.548 nan 8.190 nan 0.000 0.461 244 L N -0.181 120.896 121.223 -0.243 0.000 2.141 244 L HA -0.111 4.229 4.340 0.000 0.000 0.209 244 L C 2.464 179.103 176.870 -0.385 0.000 1.094 244 L CA 0.972 55.472 54.840 -0.568 0.000 0.763 244 L CB -0.442 40.942 42.059 -1.125 0.000 0.908 244 L HN 0.217 nan 8.230 nan 0.000 0.437 245 V N -0.473 119.441 119.914 -0.000 0.000 2.490 245 V HA -0.225 3.895 4.120 0.000 0.000 0.250 245 V C 2.481 178.625 176.094 0.084 0.000 1.061 245 V CA 1.452 63.894 62.300 0.235 0.000 1.064 245 V CB -0.401 31.638 31.823 0.361 0.000 0.670 245 V HN 0.419 nan 8.190 nan 0.000 0.461 246 E N -0.032 120.166 120.200 -0.004 0.000 2.046 246 E HA -0.078 4.272 4.350 0.000 0.000 0.190 246 E C 2.259 178.811 176.600 -0.079 0.000 0.982 246 E CA 1.071 57.458 56.400 -0.021 0.000 0.800 246 E CB -0.240 29.449 29.700 -0.018 0.000 0.756 246 E HN 0.478 nan 8.360 nan 0.000 0.449 247 I N 0.822 121.275 120.570 -0.195 0.000 2.286 247 I HA -0.219 3.951 4.170 0.000 0.000 0.248 247 I C 2.402 178.369 176.117 -0.250 0.000 1.115 247 I CA 0.824 61.953 61.300 -0.285 0.000 1.392 247 I CB -0.612 37.016 38.000 -0.620 0.000 1.065 247 I HN -0.043 nan 8.210 nan 0.000 0.418 248 V N 1.314 121.074 119.914 -0.258 0.000 2.261 248 V HA -0.262 3.858 4.120 0.000 0.000 0.246 248 V C 2.628 178.681 176.094 -0.069 0.000 1.047 248 V CA 1.822 63.993 62.300 -0.215 0.000 1.015 248 V CB -0.720 30.967 31.823 -0.226 0.000 0.642 248 V HN 0.393 nan 8.190 nan 0.000 0.446 249 R N 0.489 121.002 120.500 0.021 0.000 2.105 249 R HA -0.137 4.204 4.340 0.000 0.000 0.239 249 R C 2.238 178.546 176.300 0.012 0.000 1.135 249 R CA 1.470 57.603 56.100 0.054 0.000 0.967 249 R CB -0.625 29.716 30.300 0.068 0.000 0.861 249 R HN 0.531 nan 8.270 nan 0.000 0.442 250 A N 1.345 124.156 122.820 -0.014 0.000 2.168 250 A HA 0.030 4.350 4.320 0.000 0.000 0.215 250 A C 0.956 178.535 177.584 -0.008 0.000 1.152 250 A CA 0.290 52.323 52.037 -0.007 0.000 0.716 250 A CB -0.287 18.710 19.000 -0.005 0.000 0.794 250 A HN 0.115 nan 8.150 nan 0.000 0.465 251 L N 0.958 122.161 121.223 -0.033 0.000 2.455 251 L HA 0.152 4.493 4.340 0.000 0.000 0.272 251 L C 0.225 177.098 176.870 0.006 0.000 1.174 251 L CA 0.045 54.868 54.840 -0.029 0.000 0.869 251 L CB 0.339 42.343 42.059 -0.091 0.000 1.130 251 L HN 0.306 nan 8.230 nan 0.000 0.474 252 R N 3.074 123.588 120.500 0.024 0.000 2.295 252 R HA 0.571 4.912 4.340 0.000 0.000 0.324 252 R C -0.276 176.059 176.300 0.059 0.000 0.968 252 R CA -0.626 55.498 56.100 0.040 0.000 0.837 252 R CB 1.547 31.875 30.300 0.046 0.000 1.133 252 R HN 0.706 nan 8.270 nan 0.000 0.450 253 A N 3.872 126.727 122.820 0.059 0.000 2.425 253 A HA 0.412 4.732 4.320 0.000 0.000 0.249 253 A C -0.146 177.490 177.584 0.086 0.000 1.084 253 A CA -0.184 51.896 52.037 0.072 0.000 0.781 253 A CB 0.443 19.477 19.000 0.058 0.000 1.019 253 A HN 0.615 nan 8.150 nan 0.000 0.490 254 R N 0.839 121.402 120.500 0.106 0.000 2.643 254 R HA 0.559 4.899 4.340 0.000 0.000 0.269 254 R C -1.575 174.786 176.300 0.102 0.000 1.037 254 R CA -0.503 55.663 56.100 0.111 0.000 0.894 254 R CB 1.913 32.307 30.300 0.156 0.000 1.238 254 R HN 0.676 nan 8.270 nan 0.000 0.459 255 T N 1.214 115.816 114.554 0.081 0.000 2.841 255 T HA 0.460 4.810 4.350 0.000 0.000 0.285 255 T C -0.561 174.174 174.700 0.058 0.000 0.991 255 T CA -0.524 61.617 62.100 0.067 0.000 0.966 255 T CB 1.977 70.876 68.868 0.053 0.000 0.962 255 T HN 0.178 nan 8.240 nan 0.000 0.438 256 V N 5.771 125.715 119.914 0.050 0.000 2.448 256 V HA 0.412 4.532 4.120 0.000 0.000 0.295 256 V C -2.353 173.754 176.094 0.021 0.000 1.025 256 V CA -2.414 59.906 62.300 0.033 0.000 0.859 256 V CB 1.607 33.443 31.823 0.022 0.000 0.988 256 V HN 0.667 nan 8.190 nan 0.000 0.431 257 P HA 0.167 nan 4.420 nan 0.000 0.268 257 P C -0.222 177.079 177.300 0.001 0.000 1.205 257 P CA 0.000 63.106 63.100 0.010 0.000 0.771 257 P CB 0.487 32.193 31.700 0.010 0.000 0.858 258 A N 3.084 125.904 122.820 -0.000 0.000 2.566 258 A HA 0.372 4.692 4.320 0.000 0.000 0.245 258 A C 1.603 179.179 177.584 -0.013 0.000 1.056 258 A CA 1.023 53.055 52.037 -0.008 0.000 0.757 258 A CB -1.537 17.459 19.000 -0.007 0.000 0.979 258 A HN 0.876 nan 8.150 nan 0.000 0.508 259 G N 1.112 109.899 108.800 -0.022 0.000 2.258 259 G HA2 0.143 4.103 3.960 0.000 0.000 0.233 259 G HA3 0.143 4.103 3.960 0.000 0.000 0.233 259 G C 0.675 175.560 174.900 -0.025 0.000 1.006 259 G CA 0.407 45.492 45.100 -0.024 0.000 0.620 259 G HN 2.253 nan 8.290 nan 0.000 0.511 260 A N 0.429 123.237 122.820 -0.020 0.000 2.462 260 A HA 0.627 4.948 4.320 0.000 0.000 0.243 260 A C 0.717 178.282 177.584 -0.031 0.000 1.076 260 A CA 0.452 52.479 52.037 -0.017 0.000 0.773 260 A CB 0.804 19.801 19.000 -0.005 0.000 1.010 260 A HN 1.168 nan 8.150 nan 0.000 0.493 261 V N 4.278 124.175 119.914 -0.028 0.000 2.508 261 V HA 0.048 4.168 4.120 0.000 0.000 0.281 261 V C 1.214 177.282 176.094 -0.043 0.000 1.041 261 V CA 0.286 62.561 62.300 -0.042 0.000 1.016 261 V CB 0.684 32.490 31.823 -0.029 0.000 0.984 261 V HN 0.839 nan 8.190 nan 0.000 0.478 262 I N 3.772 124.292 120.570 -0.084 0.000 2.385 262 I HA 0.058 4.228 4.170 0.000 0.000 0.244 262 I C 0.869 176.948 176.117 -0.063 0.000 1.089 262 I CA 0.942 62.172 61.300 -0.116 0.000 1.410 262 I CB 0.306 38.150 38.000 -0.260 0.000 1.117 262 I HN 0.771 nan 8.210 nan 0.000 0.429 263 C N -0.009 119.255 119.300 -0.061 0.000 2.880 263 C HA 0.590 5.050 4.460 0.000 0.000 0.320 263 C C -0.479 174.503 174.990 -0.013 0.000 1.176 263 C CA -1.118 57.905 59.018 0.008 0.000 1.390 263 C CB 1.882 29.669 27.740 0.078 0.000 1.846 263 C HN 0.197 nan 8.230 nan 0.000 0.478 264 R N 2.141 122.643 120.500 0.003 0.000 2.407 264 R HA 0.527 4.867 4.340 0.000 0.000 0.303 264 R C 0.060 176.359 176.300 -0.001 0.000 0.981 264 R CA -0.630 55.465 56.100 -0.008 0.000 0.905 264 R CB 1.839 32.137 30.300 -0.004 0.000 1.099 264 R HN 0.935 nan 8.270 nan 0.000 0.459 265 I N 1.518 122.080 120.570 -0.012 0.000 2.880 265 I HA -0.129 4.041 4.170 0.000 0.000 0.296 265 I C 1.121 177.238 176.117 0.000 0.000 1.220 265 I CA 2.015 63.310 61.300 -0.008 0.000 1.435 265 I CB 0.394 38.383 38.000 -0.018 0.000 1.339 265 I HN 0.994 nan 8.210 nan 0.000 0.583 266 G N 5.036 113.840 108.800 0.006 0.000 2.284 266 G HA2 -0.271 3.689 3.960 0.000 0.000 0.230 266 G HA3 -0.271 3.689 3.960 0.000 0.000 0.230 266 G C 0.101 175.009 174.900 0.014 0.000 1.021 266 G CA 0.255 45.359 45.100 0.008 0.000 0.619 266 G HN 0.864 nan 8.290 nan 0.000 0.510 267 E N 1.679 121.890 120.200 0.019 0.000 2.373 267 E HA 0.535 4.885 4.350 0.000 0.000 0.263 267 E C -2.774 173.843 176.600 0.029 0.000 1.073 267 E CA -2.022 54.392 56.400 0.024 0.000 0.894 267 E CB 0.901 30.618 29.700 0.028 0.000 1.008 267 E HN 0.213 nan 8.360 nan 0.000 0.420 268 P HA 0.098 nan 4.420 nan 0.000 0.268 268 P C -0.448 176.870 177.300 0.029 0.000 1.204 268 P CA 0.053 63.169 63.100 0.027 0.000 0.768 268 P CB 0.827 32.543 31.700 0.027 0.000 0.842 269 G N 1.665 110.480 108.800 0.025 0.000 2.379 269 G HA2 0.439 4.400 3.960 0.000 0.000 0.327 269 G HA3 0.439 4.400 3.960 0.000 0.000 0.327 269 G C -0.305 174.576 174.900 -0.033 0.000 1.145 269 G CA -0.463 44.647 45.100 0.016 0.000 0.905 269 G HN 0.511 nan 8.290 nan 0.000 0.466 270 D N 0.060 120.388 120.400 -0.120 0.000 2.563 270 D HA 0.109 4.749 4.640 0.000 0.000 0.237 270 D C 0.610 176.626 176.300 -0.475 0.000 1.282 270 D CA -0.421 53.431 54.000 -0.246 0.000 0.816 270 D CB 0.281 40.919 40.800 -0.270 0.000 1.066 270 D HN 0.666 nan 8.370 nan 0.000 0.501 271 R N -0.485 119.812 120.500 -0.337 0.000 2.709 271 R HA 0.532 4.872 4.340 0.000 0.000 0.270 271 R C -1.209 174.829 176.300 -0.438 0.000 1.038 271 R CA -0.922 54.922 56.100 -0.426 0.000 0.872 271 R CB 0.860 30.792 30.300 -0.612 0.000 1.259 271 R HN 0.071 nan 8.270 nan 0.000 0.473 272 M N 0.369 119.672 119.600 -0.495 0.000 2.705 272 M HA 0.700 5.181 4.480 0.000 0.000 0.311 272 M C -1.490 174.303 176.300 -0.845 0.000 1.214 272 M CA -0.718 54.283 55.300 -0.498 0.000 0.920 272 M CB 1.636 34.009 32.600 -0.378 0.000 1.687 272 M HN 0.448 nan 8.290 nan 0.000 0.481 273 F N 0.028 119.503 119.950 -0.791 0.000 2.611 273 F HA 0.764 5.291 4.527 0.000 0.000 0.324 273 F C -1.215 174.076 175.800 -0.849 0.000 1.061 273 F CA -0.611 56.929 58.000 -0.766 0.000 0.954 273 F CB 1.995 40.380 39.000 -1.026 0.000 1.301 273 F HN 0.431 nan 8.300 nan 0.000 0.482 274 F N 0.811 120.775 119.950 0.022 0.000 2.539 274 F HA 0.550 5.078 4.527 0.000 0.000 0.318 274 F C -0.632 175.244 175.800 0.127 0.000 1.135 274 F CA -1.146 56.908 58.000 0.090 0.000 0.915 274 F CB 1.716 40.750 39.000 0.056 0.000 1.176 274 F HN -0.013 nan 8.300 nan 0.000 0.440 275 V N 4.597 124.699 119.914 0.314 0.000 2.455 275 V HA 0.120 4.241 4.120 0.000 0.000 0.273 275 V C 0.504 176.718 176.094 0.200 0.000 1.045 275 V CA -0.060 62.384 62.300 0.241 0.000 0.976 275 V CB 1.094 33.041 31.823 0.206 0.000 0.993 275 V HN 0.799 nan 8.190 nan 0.000 0.475 276 V N 3.522 123.532 119.914 0.159 0.000 2.795 276 V HA 0.217 4.337 4.120 0.000 0.000 0.243 276 V C 0.618 176.767 176.094 0.091 0.000 1.069 276 V CA 0.797 63.167 62.300 0.117 0.000 1.089 276 V CB 0.190 32.072 31.823 0.098 0.000 0.756 276 V HN 0.955 nan 8.190 nan 0.000 0.471 277 E N -1.449 118.803 120.200 0.087 0.000 2.381 277 E HA 0.484 4.835 4.350 0.000 0.000 0.286 277 E C -0.304 176.332 176.600 0.060 0.000 0.960 277 E CA 0.322 56.761 56.400 0.066 0.000 0.793 277 E CB 1.760 31.493 29.700 0.055 0.000 1.225 277 E HN 0.397 nan 8.360 nan 0.000 0.420 278 G N 1.528 110.355 108.800 0.046 0.000 2.582 278 G HA2 -0.062 3.898 3.960 0.000 0.000 0.222 278 G HA3 -0.062 3.898 3.960 0.000 0.000 0.222 278 G C -0.941 173.978 174.900 0.032 0.000 1.311 278 G CA -0.309 44.812 45.100 0.034 0.000 0.915 278 G HN 0.658 nan 8.290 nan 0.000 0.528 279 S N -1.078 114.631 115.700 0.015 0.000 2.548 279 S HA 0.808 5.278 4.470 0.000 0.000 0.286 279 S C 0.162 174.747 174.600 -0.025 0.000 1.098 279 S CA -0.053 58.145 58.200 -0.002 0.000 0.930 279 S CB 1.859 65.049 63.200 -0.016 0.000 1.070 279 S HN 1.956 nan 8.310 nan 0.000 0.480 280 V N -0.279 119.602 119.914 -0.055 0.000 2.881 280 V HA 0.916 5.036 4.120 0.000 0.000 0.316 280 V C -0.144 175.850 176.094 -0.168 0.000 1.070 280 V CA -0.688 61.537 62.300 -0.125 0.000 0.976 280 V CB 1.836 33.543 31.823 -0.194 0.000 1.038 280 V HN 0.726 nan 8.190 nan 0.000 0.446 281 S N 1.599 117.183 115.700 -0.193 0.000 2.640 281 S HA 0.624 5.094 4.470 0.000 0.000 0.320 281 S C -0.726 173.736 174.600 -0.231 0.000 1.097 281 S CA -0.469 57.625 58.200 -0.176 0.000 1.092 281 S CB 0.903 64.030 63.200 -0.122 0.000 0.988 281 S HN 0.834 nan 8.310 nan 0.000 0.470 282 V N 4.922 124.687 119.914 -0.248 0.000 2.385 282 V HA 0.445 4.565 4.120 0.000 0.000 0.269 282 V C 0.834 176.827 176.094 -0.168 0.000 1.043 282 V CA -0.582 61.561 62.300 -0.261 0.000 0.906 282 V CB 0.789 32.439 31.823 -0.289 0.000 0.995 282 V HN 0.981 nan 8.190 nan 0.000 0.467 283 A N 4.449 127.183 122.820 -0.144 0.000 3.063 283 A HA 0.433 4.753 4.320 0.000 0.000 0.263 283 A C 1.037 178.571 177.584 -0.084 0.000 1.736 283 A CA -0.231 51.746 52.037 -0.100 0.000 1.408 283 A CB -0.880 18.069 19.000 -0.085 0.000 1.108 283 A HN 0.882 nan 8.150 nan 0.000 0.621 284 T N -1.678 112.825 114.554 -0.085 0.000 2.771 284 T HA 0.337 4.687 4.350 0.000 0.000 0.290 284 T C -1.581 173.086 174.700 -0.054 0.000 1.005 284 T CA -1.265 60.795 62.100 -0.068 0.000 0.944 284 T CB -0.036 68.788 68.868 -0.072 0.000 1.147 284 T HN 0.081 nan 8.240 nan 0.000 0.534 285 P HA -0.001 nan 4.420 nan 0.000 0.216 285 P C -0.139 177.138 177.300 -0.039 0.000 1.150 285 P CA 1.105 64.182 63.100 -0.037 0.000 0.837 285 P CB -0.142 31.539 31.700 -0.031 0.000 0.786 286 N N -0.688 117.986 118.700 -0.043 0.000 2.446 286 N HA 0.263 5.004 4.740 0.000 0.000 0.265 286 N C -2.742 172.734 175.510 -0.056 0.000 0.975 286 N CA -1.759 51.264 53.050 -0.044 0.000 0.928 286 N CB 1.213 39.676 38.487 -0.039 0.000 1.160 286 N HN -0.104 nan 8.380 nan 0.000 0.495 287 P HA -0.003 nan 4.420 nan 0.000 0.271 287 P C -0.673 176.582 177.300 -0.076 0.000 1.220 287 P CA -0.088 62.970 63.100 -0.071 0.000 0.768 287 P CB 0.788 32.449 31.700 -0.064 0.000 0.848 288 V N 0.587 120.444 119.914 -0.095 0.000 2.715 288 V HA 0.547 4.668 4.120 0.000 0.000 0.310 288 V C -0.291 175.738 176.094 -0.108 0.000 1.054 288 V CA -0.916 61.328 62.300 -0.093 0.000 0.928 288 V CB 2.352 34.117 31.823 -0.097 0.000 1.007 288 V HN 0.331 nan 8.190 nan 0.000 0.437 289 E N 2.811 122.958 120.200 -0.089 0.000 2.113 289 E HA 0.583 4.933 4.350 0.000 0.000 0.273 289 E C -1.335 175.216 176.600 -0.082 0.000 0.924 289 E CA -0.613 55.735 56.400 -0.088 0.000 0.764 289 E CB 1.541 31.204 29.700 -0.063 0.000 1.104 289 E HN 0.746 nan 8.360 nan 0.000 0.406 290 L N 3.161 124.326 121.223 -0.097 0.000 2.309 290 L HA 0.627 4.968 4.340 0.000 0.000 0.282 290 L C 0.645 177.503 176.870 -0.021 0.000 1.036 290 L CA -0.652 54.148 54.840 -0.067 0.000 0.806 290 L CB 1.714 43.721 42.059 -0.087 0.000 1.220 290 L HN 0.576 nan 8.230 nan 0.000 0.429 291 G N 1.487 110.291 108.800 0.005 0.000 3.175 291 G HA2 0.600 4.561 3.960 0.000 0.000 0.255 291 G HA3 0.600 4.561 3.960 0.000 0.000 0.255 291 G C -2.815 172.124 174.900 0.065 0.000 1.352 291 G CA -1.398 43.721 45.100 0.031 0.000 1.037 291 G HN 0.355 nan 8.290 nan 0.000 0.556 292 P HA 0.070 nan 4.420 nan 0.000 0.259 292 P C 0.863 178.227 177.300 0.105 0.000 1.163 292 P CA 1.820 64.976 63.100 0.092 0.000 0.760 292 P CB 0.726 32.470 31.700 0.072 0.000 0.762 293 G N 1.688 110.579 108.800 0.152 0.000 2.232 293 G HA2 -0.143 3.817 3.960 0.000 0.000 0.226 293 G HA3 -0.143 3.817 3.960 0.000 0.000 0.226 293 G C 0.366 175.411 174.900 0.241 0.000 0.996 293 G CA 0.098 45.309 45.100 0.185 0.000 0.626 293 G HN 0.878 nan 8.290 nan 0.000 0.509 294 A N 0.129 123.050 122.820 0.168 0.000 2.332 294 A HA 0.826 5.146 4.320 0.000 0.000 0.258 294 A C -0.088 177.611 177.584 0.192 0.000 1.087 294 A CA 0.712 52.796 52.037 0.078 0.000 0.802 294 A CB 0.156 19.175 19.000 0.032 0.000 1.042 294 A HN 1.730 nan 8.150 nan 0.000 0.489 295 F N -1.320 118.668 119.950 0.062 0.000 2.631 295 F HA 0.834 5.361 4.527 0.000 0.000 0.308 295 F C -0.986 174.789 175.800 -0.042 0.000 1.097 295 F CA -1.795 56.090 58.000 -0.192 0.000 0.952 295 F CB 1.182 39.918 39.000 -0.440 0.000 1.307 295 F HN 0.709 nan 8.300 nan 0.000 0.450 296 F N -1.359 118.578 119.950 -0.022 0.000 2.713 296 F HA 0.766 5.293 4.527 0.000 0.000 0.311 296 F C 0.268 176.096 175.800 0.047 0.000 1.141 296 F CA -1.255 56.724 58.000 -0.036 0.000 0.939 296 F CB 1.573 40.523 39.000 -0.083 0.000 1.325 296 F HN 1.295 nan 8.300 nan 0.000 0.453 297 G N 0.791 109.735 108.800 0.239 0.000 2.132 297 G HA2 -0.297 3.663 3.960 0.000 0.000 0.234 297 G HA3 -0.297 3.663 3.960 0.000 0.000 0.234 297 G C 0.364 175.264 174.900 -0.001 0.000 0.989 297 G CA 0.437 45.622 45.100 0.142 0.000 0.676 297 G HN 0.905 nan 8.290 nan 0.000 0.522 298 E N -0.019 120.174 120.200 -0.012 0.000 2.171 298 E HA -0.116 4.234 4.350 0.000 0.000 0.197 298 E C 2.532 179.094 176.600 -0.064 0.000 0.997 298 E CA 1.653 58.003 56.400 -0.084 0.000 0.810 298 E CB -0.187 29.483 29.700 -0.050 0.000 0.738 298 E HN 0.561 nan 8.360 nan 0.000 0.467 299 M N 0.113 119.705 119.600 -0.014 0.000 2.460 299 M HA 0.079 4.560 4.480 0.000 0.000 0.263 299 M C 2.123 178.427 176.300 0.006 0.000 1.071 299 M CA 1.053 56.352 55.300 -0.001 0.000 1.096 299 M CB -0.775 31.833 32.600 0.013 0.000 1.408 299 M HN 0.204 nan 8.290 nan 0.000 0.463 300 A N 0.269 123.089 122.820 -0.000 0.000 2.121 300 A HA -0.023 4.297 4.320 0.000 0.000 0.218 300 A C 2.183 179.778 177.584 0.019 0.000 1.154 300 A CA 0.964 53.002 52.037 0.002 0.000 0.679 300 A CB -0.520 18.466 19.000 -0.024 0.000 0.795 300 A HN 0.501 nan 8.150 nan 0.000 0.458 301 L N -1.053 120.183 121.223 0.021 0.000 2.316 301 L HA 0.143 4.483 4.340 0.000 0.000 0.207 301 L C 2.453 179.410 176.870 0.145 0.000 1.070 301 L CA 0.923 55.829 54.840 0.109 0.000 0.820 301 L CB -0.421 41.667 42.059 0.048 0.000 0.992 301 L HN 0.585 nan 8.230 nan 0.000 0.466 302 I N -1.103 119.511 120.570 0.074 0.000 2.400 302 I HA 0.011 4.181 4.170 0.000 0.000 0.248 302 I C 1.372 177.522 176.117 0.056 0.000 1.109 302 I CA 0.441 61.786 61.300 0.076 0.000 1.425 302 I CB 0.216 38.236 38.000 0.033 0.000 1.094 302 I HN 0.231 nan 8.210 nan 0.000 0.425 303 S N -0.156 115.568 115.700 0.039 0.000 2.739 303 S HA 0.652 5.122 4.470 0.000 0.000 0.306 303 S C 0.817 175.436 174.600 0.033 0.000 1.115 303 S CA -0.249 57.970 58.200 0.032 0.000 0.985 303 S CB 1.151 64.364 63.200 0.022 0.000 1.133 303 S HN 0.264 nan 8.310 nan 0.000 0.541 304 G N -0.964 107.853 108.800 0.028 0.000 2.744 304 G HA2 0.360 4.321 3.960 0.000 0.000 0.211 304 G HA3 0.360 4.321 3.960 0.000 0.000 0.211 304 G C 0.612 175.526 174.900 0.023 0.000 1.146 304 G CA 0.365 45.481 45.100 0.027 0.000 0.787 304 G HN 1.235 nan 8.290 nan 0.000 0.534 305 E N 1.401 121.613 120.200 0.021 0.000 2.760 305 E HA 0.211 4.562 4.350 0.000 0.000 0.268 305 E C -1.938 174.674 176.600 0.021 0.000 0.935 305 E CA -0.563 55.848 56.400 0.019 0.000 0.960 305 E CB -0.848 28.862 29.700 0.016 0.000 0.931 305 E HN 0.232 nan 8.360 nan 0.000 0.483 306 P HA 0.073 nan 4.420 nan 0.000 0.274 306 P C -0.123 177.194 177.300 0.029 0.000 1.264 306 P CA -0.308 62.806 63.100 0.023 0.000 0.795 306 P CB 0.385 32.096 31.700 0.018 0.000 1.064 307 R N 0.231 120.752 120.500 0.035 0.000 2.537 307 R HA 0.116 4.456 4.340 0.000 0.000 0.280 307 R C 0.959 177.272 176.300 0.023 0.000 1.058 307 R CA 0.172 56.298 56.100 0.043 0.000 1.057 307 R CB -0.360 29.973 30.300 0.055 0.000 0.973 307 R HN 0.429 nan 8.270 nan 0.000 0.438 308 S N 0.564 116.276 115.700 0.019 0.000 2.527 308 S HA 0.107 4.577 4.470 0.000 0.000 0.222 308 S C 0.654 175.245 174.600 -0.014 0.000 0.985 308 S CA 0.531 58.732 58.200 0.002 0.000 0.921 308 S CB 0.309 63.509 63.200 0.001 0.000 0.772 308 S HN 0.789 nan 8.310 nan 0.000 0.529 309 A N 0.328 123.136 122.820 -0.019 0.000 2.601 309 A HA 0.613 4.933 4.320 0.000 0.000 0.291 309 A C -0.663 176.887 177.584 -0.057 0.000 1.075 309 A CA -0.700 51.310 52.037 -0.045 0.000 0.671 309 A CB 0.459 19.418 19.000 -0.068 0.000 1.277 309 A HN -0.005 nan 8.150 nan 0.000 0.417 310 T N 1.096 115.608 114.554 -0.070 0.000 2.832 310 T HA 0.519 4.869 4.350 0.000 0.000 0.296 310 T C -0.367 174.250 174.700 -0.138 0.000 0.968 310 T CA 0.101 62.152 62.100 -0.081 0.000 1.107 310 T CB 0.428 69.257 68.868 -0.064 0.000 0.916 310 T HN 0.710 nan 8.240 nan 0.000 0.517 311 V N 3.323 123.137 119.914 -0.166 0.000 2.540 311 V HA 0.636 4.756 4.120 0.000 0.000 0.302 311 V C -0.139 175.832 176.094 -0.206 0.000 1.035 311 V CA -0.737 61.402 62.300 -0.268 0.000 0.873 311 V CB 2.180 33.729 31.823 -0.455 0.000 0.992 311 V HN 0.924 nan 8.190 nan 0.000 0.428 312 S N 1.888 117.472 115.700 -0.194 0.000 2.599 312 S HA 0.801 5.271 4.470 0.000 0.000 0.287 312 S C -0.111 174.416 174.600 -0.122 0.000 1.105 312 S CA -0.472 57.649 58.200 -0.131 0.000 0.899 312 S CB 1.960 65.103 63.200 -0.095 0.000 1.100 312 S HN 1.111 nan 8.310 nan 0.000 0.482 313 A N 1.007 123.779 122.820 -0.080 0.000 2.396 313 A HA 0.593 4.913 4.320 0.000 0.000 0.279 313 A C 1.158 178.711 177.584 -0.052 0.000 1.165 313 A CA 0.021 52.025 52.037 -0.055 0.000 0.824 313 A CB -0.235 18.748 19.000 -0.028 0.000 1.100 313 A HN 1.026 nan 8.150 nan 0.000 0.516 314 A N 2.581 125.369 122.820 -0.055 0.000 1.930 314 A HA 0.260 4.580 4.320 0.000 0.000 0.215 314 A C 1.385 178.952 177.584 -0.029 0.000 1.176 314 A CA 1.908 53.916 52.037 -0.048 0.000 0.632 314 A CB -0.165 18.803 19.000 -0.053 0.000 0.819 314 A HN 0.780 nan 8.150 nan 0.000 0.445 315 T N -2.054 112.488 114.554 -0.020 0.000 2.887 315 T HA 0.452 4.802 4.350 0.000 0.000 0.292 315 T C -0.155 174.544 174.700 -0.002 0.000 1.087 315 T CA 0.271 62.366 62.100 -0.009 0.000 1.009 315 T CB 1.516 70.382 68.868 -0.003 0.000 1.203 315 T HN 0.234 nan 8.240 nan 0.000 0.518 316 T N 2.007 116.564 114.554 0.005 0.000 2.867 316 T HA 0.440 4.790 4.350 0.000 0.000 0.297 316 T C 0.096 174.808 174.700 0.020 0.000 0.989 316 T CA -0.245 61.862 62.100 0.012 0.000 1.159 316 T CB -0.829 68.047 68.868 0.014 0.000 0.928 316 T HN 0.550 nan 8.240 nan 0.000 0.538 317 V N 2.598 122.528 119.914 0.027 0.000 3.103 317 V HA 0.876 4.996 4.120 0.000 0.000 0.318 317 V C 0.094 176.224 176.094 0.059 0.000 1.114 317 V CA -1.136 61.190 62.300 0.043 0.000 1.020 317 V CB 1.784 33.636 31.823 0.049 0.000 1.085 317 V HN 0.857 nan 8.190 nan 0.000 0.446 318 S N 1.087 116.832 115.700 0.076 0.000 2.756 318 S HA 0.773 5.243 4.470 0.000 0.000 0.303 318 S C -0.994 173.678 174.600 0.120 0.000 1.135 318 S CA -0.570 57.682 58.200 0.087 0.000 1.066 318 S CB 0.138 63.381 63.200 0.073 0.000 1.008 318 S HN 0.694 nan 8.310 nan 0.000 0.482 319 L N 4.042 125.353 121.223 0.147 0.000 2.286 319 L HA 0.711 5.051 4.340 0.000 0.000 0.265 319 L C -0.852 176.140 176.870 0.204 0.000 1.012 319 L CA -1.124 53.841 54.840 0.208 0.000 0.818 319 L CB 1.701 43.926 42.059 0.277 0.000 1.337 319 L HN 0.447 nan 8.230 nan 0.000 0.438 320 L N 0.874 122.247 121.223 0.250 0.000 2.376 320 L HA 0.452 4.793 4.340 0.000 0.000 0.275 320 L C -0.458 176.552 176.870 0.233 0.000 0.987 320 L CA -0.161 54.796 54.840 0.195 0.000 0.828 320 L CB 2.044 44.178 42.059 0.125 0.000 1.249 320 L HN 0.563 nan 8.230 nan 0.000 0.409 321 S N 3.087 118.839 115.700 0.087 0.000 2.549 321 S HA 0.734 5.204 4.470 0.000 0.000 0.297 321 S C -1.001 173.557 174.600 -0.071 0.000 1.115 321 S CA -0.502 57.613 58.200 -0.142 0.000 1.059 321 S CB 1.468 64.538 63.200 -0.215 0.000 1.046 321 S HN 0.424 nan 8.310 nan 0.000 0.506 322 L N 5.385 126.520 121.223 -0.146 0.000 2.415 322 L HA 0.451 4.791 4.340 0.000 0.000 0.268 322 L C -0.607 176.233 176.870 -0.051 0.000 0.984 322 L CA -0.314 54.516 54.840 -0.016 0.000 0.853 322 L CB 1.224 43.346 42.059 0.106 0.000 1.215 322 L HN 0.802 nan 8.230 nan 0.000 0.419 323 H N 2.215 121.245 119.070 -0.066 0.000 2.732 323 H HA 0.179 4.735 4.556 0.000 0.000 0.351 323 H C 0.818 176.163 175.328 0.029 0.000 1.090 323 H CA 0.882 56.905 56.048 -0.043 0.000 1.431 323 H CB 1.577 31.325 29.762 -0.024 0.000 1.447 323 H HN 0.815 nan 8.280 nan 0.000 0.582 324 S N 3.592 119.420 115.700 0.212 0.000 2.359 324 S HA -0.233 4.237 4.470 0.000 0.000 0.223 324 S C 2.282 177.047 174.600 0.275 0.000 1.039 324 S CA 1.403 59.750 58.200 0.245 0.000 1.042 324 S CB -0.294 63.001 63.200 0.159 0.000 0.915 324 S HN 0.780 nan 8.310 nan 0.000 0.439 325 A N 1.878 124.890 122.820 0.319 0.000 1.958 325 A HA -0.237 4.083 4.320 0.000 0.000 0.221 325 A C 1.810 179.431 177.584 0.061 0.000 1.178 325 A CA 2.008 54.108 52.037 0.106 0.000 0.642 325 A CB -0.752 18.219 19.000 -0.048 0.000 0.816 325 A HN 0.413 nan 8.150 nan 0.000 0.453 326 D N -1.441 119.020 120.400 0.101 0.000 2.097 326 D HA -0.103 4.537 4.640 0.000 0.000 0.197 326 D C 1.621 178.000 176.300 0.133 0.000 0.984 326 D CA 1.246 55.295 54.000 0.082 0.000 0.826 326 D CB -0.404 40.450 40.800 0.090 0.000 0.973 326 D HN 0.474 nan 8.370 nan 0.000 0.460 327 F N 1.878 121.847 119.950 0.031 0.000 2.163 327 F HA -0.074 4.453 4.527 0.000 0.000 0.297 327 F C 2.320 178.137 175.800 0.028 0.000 1.094 327 F CA 1.141 59.159 58.000 0.030 0.000 1.290 327 F CB -0.349 38.693 39.000 0.071 0.000 1.017 327 F HN -0.106 nan 8.300 nan 0.000 0.483 328 Q N 0.133 119.887 119.800 -0.077 0.000 2.096 328 Q HA -0.287 4.053 4.340 0.000 0.000 0.208 328 Q C 2.247 178.137 176.000 -0.184 0.000 0.993 328 Q CA 2.663 58.366 55.803 -0.167 0.000 0.862 328 Q CB -0.583 28.135 28.738 -0.033 0.000 0.915 328 Q HN 0.651 nan 8.270 nan 0.000 0.416 329 M N -0.592 118.947 119.600 -0.102 0.000 2.419 329 M HA 0.026 4.507 4.480 0.000 0.000 0.264 329 M C 1.931 178.173 176.300 -0.097 0.000 1.082 329 M CA 0.900 56.148 55.300 -0.086 0.000 1.119 329 M CB -0.234 32.337 32.600 -0.048 0.000 1.398 329 M HN 0.136 nan 8.290 nan 0.000 0.453 330 L N 1.420 122.579 121.223 -0.107 0.000 2.083 330 L HA -0.094 4.246 4.340 0.000 0.000 0.209 330 L C 2.037 178.828 176.870 -0.131 0.000 1.083 330 L CA 1.783 56.575 54.840 -0.080 0.000 0.752 330 L CB -0.930 41.128 42.059 -0.002 0.000 0.899 330 L HN 0.537 nan 8.230 nan 0.000 0.433 331 C N -1.113 118.031 119.300 -0.260 0.000 2.450 331 C HA -0.008 4.453 4.460 0.000 0.000 0.279 331 C C 2.795 177.701 174.990 -0.140 0.000 1.335 331 C CA 0.866 59.743 59.018 -0.235 0.000 1.749 331 C CB -1.108 26.406 27.740 -0.378 0.000 1.963 331 C HN 0.616 nan 8.230 nan 0.000 0.501 332 S N 1.735 117.358 115.700 -0.129 0.000 2.419 332 S HA -0.160 4.311 4.470 0.000 0.000 0.233 332 S C 2.109 176.674 174.600 -0.059 0.000 1.016 332 S CA 1.676 59.827 58.200 -0.083 0.000 0.974 332 S CB -0.372 62.785 63.200 -0.072 0.000 0.786 332 S HN 0.879 nan 8.310 nan 0.000 0.492 333 S N 0.395 116.061 115.700 -0.057 0.000 2.387 333 S HA 0.070 4.540 4.470 0.000 0.000 0.226 333 S C 0.942 175.524 174.600 -0.030 0.000 1.026 333 S CA 0.528 58.706 58.200 -0.037 0.000 0.972 333 S CB -0.120 63.061 63.200 -0.031 0.000 0.814 333 S HN 0.268 nan 8.310 nan 0.000 0.477 334 S N 1.399 117.079 115.700 -0.034 0.000 2.561 334 S HA 0.588 5.058 4.470 0.000 0.000 0.303 334 S C -2.440 172.146 174.600 -0.025 0.000 1.110 334 S CA -1.666 56.521 58.200 -0.022 0.000 1.034 334 S CB 1.618 64.810 63.200 -0.013 0.000 1.010 334 S HN -0.002 nan 8.310 nan 0.000 0.482 335 P HA -0.069 nan 4.420 nan 0.000 0.216 335 P C 0.965 178.259 177.300 -0.011 0.000 1.150 335 P CA 1.038 64.128 63.100 -0.017 0.000 0.837 335 P CB 0.165 31.858 31.700 -0.012 0.000 0.786 336 E N -0.695 119.503 120.200 -0.004 0.000 2.160 336 E HA -0.156 4.194 4.350 0.000 0.000 0.195 336 E C 1.921 178.526 176.600 0.009 0.000 0.991 336 E CA 0.914 57.317 56.400 0.004 0.000 0.810 336 E CB -0.460 29.245 29.700 0.009 0.000 0.742 336 E HN 0.314 nan 8.360 nan 0.000 0.466 337 I N 0.707 121.279 120.570 0.002 0.000 2.333 337 I HA -0.164 4.007 4.170 0.000 0.000 0.246 337 I C 2.543 178.660 176.117 -0.001 0.000 1.106 337 I CA 0.633 61.939 61.300 0.011 0.000 1.411 337 I CB -0.292 37.707 38.000 -0.001 0.000 1.082 337 I HN 0.039 nan 8.210 nan 0.000 0.420 338 A N 0.589 123.389 122.820 -0.033 0.000 1.978 338 A HA -0.262 4.058 4.320 0.000 0.000 0.220 338 A C 2.186 179.763 177.584 -0.011 0.000 1.170 338 A CA 2.109 54.118 52.037 -0.047 0.000 0.636 338 A CB -0.464 18.502 19.000 -0.057 0.000 0.810 338 A HN 0.425 nan 8.150 nan 0.000 0.448 339 E N 0.056 120.257 120.200 0.001 0.000 2.112 339 E HA -0.076 4.274 4.350 0.000 0.000 0.190 339 E C 1.742 178.358 176.600 0.027 0.000 0.979 339 E CA 0.857 57.264 56.400 0.011 0.000 0.814 339 E CB -0.212 29.494 29.700 0.009 0.000 0.762 339 E HN 0.470 nan 8.360 nan 0.000 0.460 340 I N 0.753 121.345 120.570 0.038 0.000 2.179 340 I HA -0.219 3.952 4.170 0.000 0.000 0.242 340 I C 2.829 178.994 176.117 0.079 0.000 1.088 340 I CA 1.874 63.208 61.300 0.056 0.000 1.357 340 I CB -1.890 36.151 38.000 0.069 0.000 1.051 340 I HN 0.231 nan 8.210 nan 0.000 0.409 341 F N 1.804 121.817 119.950 0.104 0.000 2.126 341 F HA -0.233 4.294 4.527 0.000 0.000 0.299 341 F C 2.838 178.696 175.800 0.096 0.000 1.096 341 F CA 2.022 60.116 58.000 0.156 0.000 1.255 341 F CB -1.191 37.923 39.000 0.191 0.000 0.997 341 F HN 0.073 nan 8.300 nan 0.000 0.479 342 R N 0.553 121.087 120.500 0.056 0.000 2.103 342 R HA -0.169 4.171 4.340 0.000 0.000 0.234 342 R C 2.675 178.997 176.300 0.035 0.000 1.132 342 R CA 2.325 58.448 56.100 0.038 0.000 0.925 342 R CB -0.925 29.388 30.300 0.022 0.000 0.842 342 R HN 0.575 nan 8.270 nan 0.000 0.430 343 K N 0.506 120.925 120.400 0.032 0.000 1.980 343 K HA -0.164 4.156 4.320 0.000 0.000 0.223 343 K C 1.916 178.532 176.600 0.027 0.000 1.052 343 K CA 2.347 58.650 56.287 0.026 0.000 0.974 343 K CB -1.928 30.587 32.500 0.026 0.000 0.734 343 K HN 0.330 nan 8.250 nan 0.000 0.447 344 T N 0.545 115.119 114.554 0.033 0.000 3.576 344 T HA 0.187 4.537 4.350 0.000 0.000 0.264 344 T C 1.435 176.144 174.700 0.015 0.000 1.208 344 T CA 0.594 62.709 62.100 0.024 0.000 1.000 344 T CB -0.771 68.117 68.868 0.033 0.000 0.949 344 T HN 0.619 nan 8.240 nan 0.000 0.574 345 A N -0.062 122.770 122.820 0.020 0.000 2.343 345 A HA 0.487 4.807 4.320 0.000 0.000 0.223 345 A C 0.471 178.058 177.584 0.005 0.000 1.214 345 A CA -0.155 51.891 52.037 0.015 0.000 0.900 345 A CB 0.364 19.383 19.000 0.033 0.000 0.942 345 A HN 0.402 nan 8.150 nan 0.000 0.507 346 L N 0.590 121.816 121.223 0.005 0.000 2.296 346 L HA 0.667 5.007 4.340 0.000 0.000 0.286 346 L C 0.256 177.126 176.870 -0.000 0.000 1.023 346 L CA 0.402 55.244 54.840 0.003 0.000 0.812 346 L CB 1.406 43.468 42.059 0.006 0.000 1.223 346 L HN 0.382 nan 8.230 nan 0.000 0.421 347 E N 0.000 120.199 120.200 -0.002 0.000 2.725 347 E HA 0.000 4.350 4.350 0.000 0.000 0.291 347 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 347 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 347 E HN 0.000 nan 8.360 nan 0.000 0.440