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 2qrv_1_C DATA FIRST_RESID 178 DATA SEQUENCE MFETVPVWRR QPVRVLSLFE DIKKELTSLG FLEXXXXXGQ LKHVVDVTDT DATA SEQUENCE VRKDVEEWGP FDLVYGATPP LGHTCDRPPS WYLFQFHRLL QYARPKPGSP DATA SEQUENCE RPFFWMFVDN LVLNKEDLDV ASRFLEMEPV TIPDVHGGSX XXXVRVWSNI DATA SEQUENCE PAIRSRHWAL VSEEELSLLA QNKQSSXXXX XXXTKLVKNC FLPLREYFKY DATA SEQUENCE FS 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 178 M HA 0.000 nan 4.480 nan 0.000 0.227 178 M C 0.000 176.244 176.300 -0.094 0.000 1.140 178 M CA 0.000 55.309 55.300 0.016 0.000 0.988 178 M CB 0.000 32.604 32.600 0.006 0.000 1.302 179 F N 2.658 122.614 119.950 0.010 0.000 2.411 179 F HA 0.428 4.955 4.527 -0.000 0.000 0.355 179 F C 0.796 176.684 175.800 0.147 0.000 1.117 179 F CA -0.099 57.901 58.000 0.000 0.000 1.139 179 F CB 1.125 40.022 39.000 -0.171 0.000 1.120 179 F HN 0.595 nan 8.300 nan 0.000 0.493 180 E N 2.709 123.025 120.200 0.193 0.000 2.328 180 E HA 0.050 4.400 4.350 -0.000 0.000 0.265 180 E C -0.071 176.690 176.600 0.268 0.000 1.057 180 E CA -0.405 56.101 56.400 0.178 0.000 0.916 180 E CB 0.514 30.261 29.700 0.079 0.000 0.993 180 E HN 0.655 nan 8.360 nan 0.000 0.446 181 T N 0.736 115.417 114.554 0.211 0.000 2.933 181 T HA 0.097 4.447 4.350 -0.000 0.000 0.306 181 T C 0.200 174.909 174.700 0.016 0.000 1.045 181 T CA -0.797 61.343 62.100 0.067 0.000 1.143 181 T CB 0.700 69.522 68.868 -0.076 0.000 1.003 181 T HN 0.114 nan 8.240 nan 0.000 0.540 182 V N 5.626 125.517 119.914 -0.038 0.000 2.513 182 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 182 V C -2.105 173.898 176.094 -0.152 0.000 1.035 182 V CA -2.279 59.979 62.300 -0.070 0.000 0.889 182 V CB 1.337 33.148 31.823 -0.020 0.000 0.988 182 V HN 0.806 nan 8.190 nan 0.000 0.440 183 P HA 0.057 nan 4.420 nan 0.000 0.268 183 P C 0.973 178.112 177.300 -0.269 0.000 1.205 183 P CA 0.178 63.148 63.100 -0.218 0.000 0.771 183 P CB 0.896 32.428 31.700 -0.280 0.000 0.858 184 V N 5.236 125.095 119.914 -0.092 0.000 2.250 184 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 184 V C 1.153 177.263 176.094 0.026 0.000 1.065 184 V CA 2.090 64.385 62.300 -0.008 0.000 1.039 184 V CB -1.012 30.866 31.823 0.090 0.000 0.647 184 V HN 0.728 nan 8.190 nan 0.000 0.446 185 W N -0.010 121.304 121.300 0.022 0.000 3.216 185 W HA 0.206 4.866 4.660 -0.000 0.000 0.247 185 W C 1.027 177.571 176.519 0.041 0.000 1.326 185 W CA -0.223 57.141 57.345 0.032 0.000 1.564 185 W CB -0.920 28.558 29.460 0.029 0.000 1.113 185 W HN 0.236 nan 8.180 nan 0.000 0.722 186 R N 1.251 121.536 120.500 -0.357 0.000 2.698 186 R HA 0.206 4.546 4.340 -0.000 0.000 0.422 186 R C -0.419 175.806 176.300 -0.124 0.000 1.073 186 R CA -0.208 55.695 56.100 -0.329 0.000 1.054 186 R CB 0.259 30.182 30.300 -0.627 0.000 1.373 186 R HN 0.187 nan 8.270 nan 0.000 0.593 187 R N 1.074 121.555 120.500 -0.032 0.000 2.363 187 R HA 0.253 4.593 4.340 -0.000 0.000 0.297 187 R C -0.405 175.942 176.300 0.078 0.000 1.208 187 R CA -0.583 55.548 56.100 0.051 0.000 1.121 187 R CB 1.394 31.706 30.300 0.020 0.000 1.124 187 R HN -0.051 nan 8.270 nan 0.000 0.561 188 Q N 2.516 122.372 119.800 0.092 0.000 2.407 188 Q HA 0.235 4.575 4.340 -0.000 0.000 0.214 188 Q C -2.056 173.969 176.000 0.041 0.000 1.043 188 Q CA -1.431 54.414 55.803 0.071 0.000 0.983 188 Q CB 0.081 28.850 28.738 0.051 0.000 1.211 188 Q HN 0.284 nan 8.270 nan 0.000 0.564 189 P HA -0.053 nan 4.420 nan 0.000 0.269 189 P C -0.763 176.446 177.300 -0.152 0.000 1.209 189 P CA -0.074 63.087 63.100 0.101 0.000 0.776 189 P CB 0.652 32.521 31.700 0.281 0.000 0.876 190 V N 4.117 123.848 119.914 -0.305 0.000 2.649 190 V HA 0.201 4.320 4.120 -0.000 0.000 0.292 190 V C 0.276 176.198 176.094 -0.286 0.000 1.055 190 V CA -0.402 61.521 62.300 -0.629 0.000 1.023 190 V CB 0.334 31.592 31.823 -0.942 0.000 0.992 190 V HN 0.447 nan 8.190 nan 0.000 0.480 191 R N 4.632 124.980 120.500 -0.254 0.000 2.229 191 R HA 0.613 4.953 4.340 -0.000 0.000 0.332 191 R C -1.058 175.320 176.300 0.131 0.000 0.989 191 R CA -0.253 55.804 56.100 -0.072 0.000 0.842 191 R CB 1.561 31.755 30.300 -0.177 0.000 1.119 191 R HN 0.539 nan 8.270 nan 0.000 0.456 192 V N 4.451 124.486 119.914 0.202 0.000 2.459 192 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 192 V C -0.807 175.433 176.094 0.243 0.000 1.029 192 V CA -0.951 61.472 62.300 0.205 0.000 0.874 192 V CB 1.770 33.623 31.823 0.050 0.000 0.985 192 V HN 0.517 nan 8.190 nan 0.000 0.438 193 L N 5.508 126.717 121.223 -0.024 0.000 2.294 193 L HA 0.678 5.018 4.340 -0.000 0.000 0.283 193 L C 0.248 177.062 176.870 -0.094 0.000 1.015 193 L CA 0.278 54.886 54.840 -0.387 0.000 0.831 193 L CB 1.527 42.911 42.059 -1.124 0.000 1.217 193 L HN 0.767 nan 8.230 nan 0.000 0.420 194 S N 5.754 121.465 115.700 0.018 0.000 2.451 194 S HA 0.809 5.278 4.470 -0.000 0.000 0.301 194 S C -0.655 173.990 174.600 0.076 0.000 1.116 194 S CA -0.792 57.517 58.200 0.181 0.000 1.093 194 S CB 1.087 64.464 63.200 0.296 0.000 1.017 194 S HN 0.567 nan 8.310 nan 0.000 0.482 195 L N 3.262 124.452 121.223 -0.055 0.000 2.346 195 L HA 0.590 4.930 4.340 -0.000 0.000 0.276 195 L C 0.005 176.675 176.870 -0.334 0.000 1.006 195 L CA -1.106 53.502 54.840 -0.387 0.000 0.817 195 L CB 0.620 42.179 42.059 -0.834 0.000 1.272 195 L HN 1.009 nan 8.230 nan 0.000 0.421 196 F N -0.513 119.560 119.950 0.205 0.000 2.619 196 F HA -0.274 4.253 4.527 -0.000 0.000 0.425 196 F C 0.542 176.504 175.800 0.269 0.000 0.575 196 F CA 0.871 59.031 58.000 0.267 0.000 1.289 196 F CB -0.836 38.338 39.000 0.291 0.000 1.859 196 F HN 0.728 nan 8.300 nan 0.000 0.280 197 E N 1.216 121.725 120.200 0.515 0.000 2.584 197 E HA 0.172 4.522 4.350 -0.000 0.000 0.295 197 E C -1.841 175.006 176.600 0.412 0.000 1.109 197 E CA -0.425 56.249 56.400 0.457 0.000 0.900 197 E CB 1.336 31.220 29.700 0.306 0.000 1.195 197 E HN 0.176 nan 8.360 nan 0.000 0.433 198 D N 4.554 124.967 120.400 0.022 0.000 2.228 198 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 198 D C 0.684 176.936 176.300 -0.080 0.000 0.995 198 D CA -0.567 53.377 54.000 -0.093 0.000 0.903 198 D CB 1.313 41.789 40.800 -0.540 0.000 1.205 198 D HN 0.376 nan 8.370 nan 0.000 0.459 199 I N 0.674 121.182 120.570 -0.103 0.000 3.927 199 I HA 0.035 4.204 4.170 -0.000 0.000 0.332 199 I C 1.974 178.052 176.117 -0.065 0.000 1.485 199 I CA -0.308 60.921 61.300 -0.119 0.000 1.131 199 I CB -0.665 37.183 38.000 -0.253 0.000 1.092 199 I HN 0.565 nan 8.210 nan 0.000 0.410 200 K N 1.937 122.295 120.400 -0.070 0.000 2.173 200 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 200 K C 1.952 178.537 176.600 -0.026 0.000 1.046 200 K CA 1.714 57.976 56.287 -0.042 0.000 0.929 200 K CB 0.315 32.777 32.500 -0.063 0.000 0.720 200 K HN 0.281 nan 8.250 nan 0.000 0.453 201 K N 0.255 120.633 120.400 -0.036 0.000 2.056 201 K HA -0.081 4.238 4.320 -0.000 0.000 0.205 201 K C 1.757 178.348 176.600 -0.014 0.000 1.035 201 K CA 1.259 57.530 56.287 -0.027 0.000 0.955 201 K CB 0.117 32.595 32.500 -0.037 0.000 0.769 201 K HN 0.005 nan 8.250 nan 0.000 0.447 202 E N 1.012 121.204 120.200 -0.014 0.000 2.267 202 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 202 E C 1.577 178.206 176.600 0.048 0.000 0.998 202 E CA 0.645 57.042 56.400 -0.005 0.000 0.830 202 E CB -0.024 29.668 29.700 -0.013 0.000 0.751 202 E HN 0.170 nan 8.360 nan 0.000 0.491 203 L N -0.126 121.141 121.223 0.074 0.000 2.341 203 L HA 0.013 4.353 4.340 -0.000 0.000 0.214 203 L C 1.780 178.695 176.870 0.075 0.000 1.115 203 L CA 1.401 56.307 54.840 0.111 0.000 0.820 203 L CB -0.223 41.877 42.059 0.069 0.000 0.944 203 L HN 0.048 nan 8.230 nan 0.000 0.452 204 T N -1.709 112.876 114.554 0.053 0.000 2.851 204 T HA -0.088 4.262 4.350 -0.000 0.000 0.262 204 T C 1.884 176.598 174.700 0.024 0.000 1.043 204 T CA 1.368 63.504 62.100 0.060 0.000 1.140 204 T CB -0.087 68.797 68.868 0.027 0.000 0.872 204 T HN 0.242 nan 8.240 nan 0.000 0.446 205 S N 1.173 116.867 115.700 -0.010 0.000 2.493 205 S HA 0.040 4.509 4.470 -0.000 0.000 0.243 205 S C 1.389 175.958 174.600 -0.051 0.000 0.991 205 S CA 0.602 58.785 58.200 -0.028 0.000 0.957 205 S CB -0.196 62.977 63.200 -0.045 0.000 0.756 205 S HN 0.270 nan 8.310 nan 0.000 0.521 206 L N -0.299 120.855 121.223 -0.116 0.000 2.693 206 L HA 0.272 4.612 4.340 -0.000 0.000 0.235 206 L C 1.502 178.305 176.870 -0.112 0.000 1.127 206 L CA 0.749 55.444 54.840 -0.243 0.000 0.914 206 L CB -1.072 40.626 42.059 -0.602 0.000 1.193 206 L HN 0.425 nan 8.230 nan 0.000 0.502 207 G N -0.079 108.745 108.800 0.040 0.000 2.204 207 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 207 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 207 G C 0.671 175.833 174.900 0.437 0.000 1.062 207 G CA 0.110 45.311 45.100 0.169 0.000 0.798 207 G HN 0.404 nan 8.290 nan 0.000 0.496 208 F N -1.365 118.719 119.950 0.222 0.000 2.717 208 F HA 0.383 4.910 4.527 -0.000 0.000 0.295 208 F C 1.219 177.244 175.800 0.375 0.000 1.117 208 F CA -0.296 57.826 58.000 0.203 0.000 1.361 208 F CB 0.305 39.382 39.000 0.128 0.000 1.112 208 F HN 0.089 nan 8.300 nan 0.000 0.594 209 L N -0.367 121.163 121.223 0.512 0.000 2.235 209 L HA 0.443 4.783 4.340 -0.000 0.000 0.260 209 L C -0.253 176.602 176.870 -0.025 0.000 1.025 209 L CA -0.694 54.294 54.840 0.245 0.000 0.836 209 L CB 1.598 43.726 42.059 0.114 0.000 1.395 209 L HN -0.000 nan 8.230 nan 0.000 0.443 217 Q N -0.957 118.834 119.800 -0.016 0.000 2.369 217 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 217 Q C 1.055 177.076 176.000 0.035 0.000 0.963 217 Q CA 0.533 56.328 55.803 -0.012 0.000 0.894 217 Q CB 0.287 29.018 28.738 -0.012 0.000 0.965 217 Q HN 0.471 nan 8.270 nan 0.000 0.475 218 L N 1.341 122.593 121.223 0.048 0.000 2.296 218 L HA 0.396 4.735 4.340 -0.000 0.000 0.286 218 L C -0.670 176.248 176.870 0.081 0.000 1.023 218 L CA -0.724 54.170 54.840 0.090 0.000 0.812 218 L CB 1.032 43.122 42.059 0.052 0.000 1.223 218 L HN -0.302 nan 8.230 nan 0.000 0.421 219 K N 3.506 123.984 120.400 0.129 0.000 2.235 219 K HA 0.364 4.684 4.320 -0.000 0.000 0.266 219 K C -1.393 175.185 176.600 -0.037 0.000 0.980 219 K CA -0.293 55.989 56.287 -0.007 0.000 0.849 219 K CB 0.823 33.310 32.500 -0.021 0.000 1.098 219 K HN 0.692 nan 8.250 nan 0.000 0.445 220 H N 2.133 121.108 119.070 -0.159 0.000 2.492 220 H HA 0.744 5.300 4.556 -0.000 0.000 0.345 220 H C -1.344 173.903 175.328 -0.135 0.000 1.136 220 H CA -0.674 55.311 56.048 -0.104 0.000 1.202 220 H CB 1.197 30.939 29.762 -0.033 0.000 1.524 220 H HN 0.271 nan 8.280 nan 0.000 0.506 221 V N 5.616 125.163 119.914 -0.612 0.000 2.808 221 V HA 0.181 4.301 4.120 -0.000 0.000 0.308 221 V C 0.183 176.048 176.094 -0.383 0.000 1.099 221 V CA -0.648 61.419 62.300 -0.389 0.000 0.920 221 V CB 1.456 33.209 31.823 -0.117 0.000 1.014 221 V HN 0.752 nan 8.190 nan 0.000 0.425 222 V N 1.101 120.936 119.914 -0.133 0.000 2.502 222 V HA 0.131 4.251 4.120 -0.000 0.000 0.234 222 V C 0.625 176.939 176.094 0.367 0.000 1.072 222 V CA 0.952 63.324 62.300 0.119 0.000 1.094 222 V CB 0.015 31.922 31.823 0.140 0.000 0.761 222 V HN 0.979 nan 8.190 nan 0.000 0.489 223 D N 0.954 121.534 120.400 0.301 0.000 2.347 223 D HA 0.239 4.879 4.640 -0.000 0.000 0.235 223 D C 0.561 177.093 176.300 0.387 0.000 1.149 223 D CA 0.058 54.294 54.000 0.393 0.000 0.850 223 D CB 1.569 42.507 40.800 0.230 0.000 1.061 223 D HN 0.170 nan 8.370 nan 0.000 0.487 224 V N 1.233 121.438 119.914 0.485 0.000 3.596 224 V HA 0.085 4.205 4.120 -0.000 0.000 0.289 224 V C 1.677 177.931 176.094 0.267 0.000 1.336 224 V CA 0.294 62.779 62.300 0.308 0.000 1.137 224 V CB -0.611 31.335 31.823 0.204 0.000 0.966 224 V HN 0.511 nan 8.190 nan 0.000 0.428 225 T N 1.856 116.642 114.554 0.388 0.000 2.602 225 T HA -0.283 4.067 4.350 -0.000 0.000 0.264 225 T C 1.282 176.093 174.700 0.185 0.000 1.085 225 T CA 2.727 65.020 62.100 0.323 0.000 1.164 225 T CB -0.420 68.608 68.868 0.266 0.000 0.860 225 T HN 0.696 nan 8.240 nan 0.000 0.442 226 D N 0.570 121.061 120.400 0.153 0.000 2.340 226 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 226 D C 0.157 176.507 176.300 0.082 0.000 1.081 226 D CA 0.142 54.204 54.000 0.104 0.000 0.842 226 D CB 0.052 40.904 40.800 0.086 0.000 0.934 226 D HN 0.293 nan 8.370 nan 0.000 0.511 227 T N 1.621 116.234 114.554 0.100 0.000 2.784 227 T HA 0.146 4.496 4.350 -0.000 0.000 0.291 227 T C 0.689 175.414 174.700 0.042 0.000 0.942 227 T CA -0.002 62.127 62.100 0.047 0.000 1.161 227 T CB 1.320 70.237 68.868 0.081 0.000 0.885 227 T HN -0.203 nan 8.240 nan 0.000 0.534 228 V N 4.275 124.169 119.914 -0.033 0.000 3.234 228 V HA 0.355 4.475 4.120 -0.000 0.000 0.317 228 V C 1.868 177.896 176.094 -0.109 0.000 1.081 228 V CA -0.800 61.478 62.300 -0.037 0.000 1.037 228 V CB 1.356 33.124 31.823 -0.092 0.000 1.148 228 V HN 0.785 nan 8.190 nan 0.000 0.453 229 R N 0.022 120.320 120.500 -0.336 0.000 2.073 229 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 229 R C 2.008 178.122 176.300 -0.309 0.000 1.134 229 R CA 1.724 57.471 56.100 -0.588 0.000 0.952 229 R CB -0.153 29.606 30.300 -0.901 0.000 0.850 229 R HN 0.593 nan 8.270 nan 0.000 0.433 230 K N 0.726 120.970 120.400 -0.260 0.000 2.074 230 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 230 K C 1.531 177.975 176.600 -0.261 0.000 1.048 230 K CA 2.031 58.194 56.287 -0.206 0.000 0.926 230 K CB -0.380 32.023 32.500 -0.161 0.000 0.713 230 K HN 0.298 nan 8.250 nan 0.000 0.444 231 D N -0.198 119.977 120.400 -0.375 0.000 2.087 231 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 231 D C 1.761 177.489 176.300 -0.953 0.000 0.993 231 D CA 1.301 54.857 54.000 -0.740 0.000 0.828 231 D CB -0.534 39.766 40.800 -0.833 0.000 0.968 231 D HN -0.079 nan 8.370 nan 0.000 0.448 232 V N 0.704 120.275 119.914 -0.573 0.000 2.688 232 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 232 V C 2.080 178.264 176.094 0.151 0.000 1.084 232 V CA 1.637 63.875 62.300 -0.104 0.000 1.103 232 V CB -0.544 31.337 31.823 0.098 0.000 0.688 232 V HN 0.228 nan 8.190 nan 0.000 0.480 233 E N 0.350 120.547 120.200 -0.005 0.000 2.057 233 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 233 E C 2.208 178.849 176.600 0.068 0.000 0.969 233 E CA 0.929 57.361 56.400 0.052 0.000 0.812 233 E CB -0.096 29.587 29.700 -0.029 0.000 0.777 233 E HN 0.850 nan 8.360 nan 0.000 0.455 234 E N 0.294 120.493 120.200 -0.002 0.000 2.472 234 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 234 E C 0.708 177.436 176.600 0.214 0.000 1.046 234 E CA 0.351 56.781 56.400 0.051 0.000 0.871 234 E CB -0.145 29.557 29.700 0.003 0.000 0.806 234 E HN 0.279 nan 8.360 nan 0.000 0.533 235 W N 2.370 123.740 121.300 0.116 0.000 3.446 235 W HA 0.355 5.015 4.660 -0.000 0.000 0.298 235 W C 0.789 177.275 176.519 -0.055 0.000 1.299 235 W CA 0.444 57.885 57.345 0.160 0.000 1.686 235 W CB -0.794 28.901 29.460 0.391 0.000 1.046 235 W HN 0.217 nan 8.180 nan 0.000 0.746 236 G N 1.324 110.163 108.800 0.066 0.000 2.880 236 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.686 236 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.686 236 G C -2.510 172.129 174.900 -0.434 0.000 1.505 236 G CA -1.400 43.596 45.100 -0.173 0.000 1.057 236 G HN -0.090 nan 8.290 nan 0.000 0.599 237 P HA 0.382 nan 4.420 nan 0.000 0.267 237 P C -0.124 176.932 177.300 -0.406 0.000 1.195 237 P CA 0.372 63.371 63.100 -0.169 0.000 0.773 237 P CB 0.199 31.866 31.700 -0.057 0.000 0.837 238 F N 0.441 120.500 119.950 0.182 0.000 2.577 238 F HA 0.290 4.817 4.527 -0.000 0.000 0.318 238 F C 0.710 176.638 175.800 0.214 0.000 1.065 238 F CA -0.130 57.965 58.000 0.159 0.000 0.929 238 F CB 1.833 40.939 39.000 0.177 0.000 1.237 238 F HN 0.238 nan 8.300 nan 0.000 0.468 239 D N 0.640 121.186 120.400 0.244 0.000 2.454 239 D HA 0.195 4.835 4.640 -0.000 0.000 0.214 239 D C -0.725 175.598 176.300 0.038 0.000 1.088 239 D CA 0.246 54.355 54.000 0.181 0.000 0.855 239 D CB 1.028 41.840 40.800 0.019 0.000 1.025 239 D HN 0.101 nan 8.370 nan 0.000 0.502 240 L N 1.429 122.668 121.223 0.027 0.000 2.441 240 L HA 0.445 4.784 4.340 -0.000 0.000 0.270 240 L C -1.658 175.229 176.870 0.027 0.000 0.973 240 L CA -0.975 53.862 54.840 -0.005 0.000 0.842 240 L CB 1.966 44.020 42.059 -0.008 0.000 1.239 240 L HN -0.229 nan 8.230 nan 0.000 0.406 241 V N 5.681 125.614 119.914 0.031 0.000 2.347 241 V HA 0.412 4.532 4.120 -0.000 0.000 0.280 241 V C -0.915 175.386 176.094 0.344 0.000 1.021 241 V CA -0.569 61.796 62.300 0.107 0.000 0.847 241 V CB 1.033 32.885 31.823 0.048 0.000 0.990 241 V HN 0.695 nan 8.190 nan 0.000 0.444 242 Y N 3.390 123.793 120.300 0.171 0.000 2.446 242 Y HA 0.849 5.399 4.550 -0.000 0.000 0.345 242 Y C 0.184 176.190 175.900 0.176 0.000 0.984 242 Y CA -0.366 57.853 58.100 0.198 0.000 1.058 242 Y CB 2.273 40.760 38.460 0.046 0.000 1.220 242 Y HN 0.742 nan 8.280 nan 0.000 0.455 243 G N 2.348 110.725 108.800 -0.705 0.000 2.742 243 G HA2 0.752 4.712 3.960 -0.000 0.000 0.296 243 G HA3 0.752 4.712 3.960 -0.000 0.000 0.296 243 G C -2.245 172.056 174.900 -0.999 0.000 1.436 243 G CA -0.362 44.379 45.100 -0.598 0.000 0.928 243 G HN 1.091 nan 8.290 nan 0.000 0.520 244 A N 0.489 122.974 122.820 -0.558 0.000 2.589 244 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 244 A C 0.155 177.538 177.584 -0.336 0.000 1.062 244 A CA 0.010 51.618 52.037 -0.715 0.000 0.686 244 A CB 0.978 19.695 19.000 -0.472 0.000 1.282 244 A HN 2.047 nan 8.150 nan 0.000 0.404 245 T N 0.441 114.708 114.554 -0.478 0.000 2.903 245 T HA 0.488 4.838 4.350 -0.000 0.000 0.314 245 T C -2.410 172.048 174.700 -0.403 0.000 1.078 245 T CA -0.712 61.087 62.100 -0.501 0.000 1.114 245 T CB -0.024 68.683 68.868 -0.269 0.000 0.987 245 T HN 0.311 nan 8.240 nan 0.000 0.548 246 P HA 0.297 nan 4.420 nan 0.000 0.271 246 P C -2.315 174.907 177.300 -0.130 0.000 1.218 246 P CA -1.177 61.781 63.100 -0.236 0.000 0.780 246 P CB -0.411 31.167 31.700 -0.204 0.000 0.901 247 P HA 0.010 nan 4.420 nan 0.000 0.267 247 P C -0.201 177.082 177.300 -0.029 0.000 1.201 247 P CA 0.123 63.200 63.100 -0.038 0.000 0.775 247 P CB 0.292 31.982 31.700 -0.018 0.000 0.854 248 L N 2.247 123.457 121.223 -0.021 0.000 2.791 248 L HA 0.108 4.448 4.340 -0.000 0.000 0.276 248 L C 1.459 178.325 176.870 -0.006 0.000 1.136 248 L CA 1.177 56.011 54.840 -0.011 0.000 1.008 248 L CB -0.993 41.062 42.059 -0.007 0.000 1.348 248 L HN 0.804 nan 8.230 nan 0.000 0.476 249 G N 0.531 109.330 108.800 -0.003 0.000 3.942 249 G HA2 0.135 4.095 3.960 -0.000 0.000 0.219 249 G HA3 0.135 4.095 3.960 -0.000 0.000 0.219 249 G C 0.379 175.282 174.900 0.004 0.000 0.869 249 G CA 0.357 45.457 45.100 0.001 0.000 0.851 249 G HN 1.049 nan 8.290 nan 0.000 0.560 250 H N -1.100 117.973 119.070 0.005 0.000 2.973 250 H HA 0.209 4.765 4.556 -0.000 0.000 0.285 250 H C 2.329 177.665 175.328 0.012 0.000 1.277 250 H CA 2.096 58.150 56.048 0.011 0.000 1.137 250 H CB -2.514 27.253 29.762 0.009 0.000 1.326 250 H HN 1.945 nan 8.280 nan 0.000 0.398 251 T N -2.186 112.375 114.554 0.012 0.000 2.792 251 T HA 0.292 4.642 4.350 -0.000 0.000 0.268 251 T C 2.458 177.173 174.700 0.024 0.000 1.059 251 T CA 3.445 65.556 62.100 0.018 0.000 1.136 251 T CB -0.741 68.139 68.868 0.021 0.000 0.846 251 T HN 2.395 nan 8.240 nan 0.000 0.489 252 C N -0.261 119.058 119.300 0.031 0.000 3.080 252 C HA 0.802 5.262 4.460 -0.000 0.000 0.307 252 C C -0.030 174.962 174.990 0.002 0.000 1.311 252 C CA -0.195 58.837 59.018 0.023 0.000 1.533 252 C CB 0.847 28.622 27.740 0.058 0.000 1.970 252 C HN 0.630 nan 8.230 nan 0.000 0.467 253 D N 0.198 120.568 120.400 -0.050 0.000 2.392 253 D HA 0.949 5.589 4.640 -0.000 0.000 0.228 253 D C -0.148 176.045 176.300 -0.179 0.000 1.074 253 D CA 0.652 54.604 54.000 -0.081 0.000 0.838 253 D CB 0.802 41.556 40.800 -0.077 0.000 1.067 253 D HN 2.111 nan 8.370 nan 0.000 0.511 254 R N 2.333 122.728 120.500 -0.175 0.000 3.958 254 R HA 0.575 4.915 4.340 -0.000 0.000 0.304 254 R C -3.218 172.979 176.300 -0.173 0.000 1.016 254 R CA -0.960 54.931 56.100 -0.347 0.000 1.222 254 R CB -1.303 28.533 30.300 -0.774 0.000 1.304 254 R HN 0.526 nan 8.270 nan 0.000 0.462 255 P HA -0.021 nan 4.420 nan 0.000 0.260 255 P C -1.790 175.556 177.300 0.077 0.000 1.147 255 P CA -0.368 62.736 63.100 0.007 0.000 0.758 255 P CB 0.729 32.438 31.700 0.014 0.000 0.744 256 P HA -0.328 nan 4.420 nan 0.000 0.221 256 P C 1.416 178.823 177.300 0.177 0.000 1.160 256 P CA 2.169 65.413 63.100 0.240 0.000 0.933 256 P CB -0.275 31.503 31.700 0.130 0.000 0.793 257 S N -2.067 113.629 115.700 -0.007 0.000 2.393 257 S HA -0.293 4.177 4.470 -0.000 0.000 0.234 257 S C 1.563 176.010 174.600 -0.255 0.000 1.064 257 S CA 1.688 59.721 58.200 -0.279 0.000 1.088 257 S CB -1.772 61.305 63.200 -0.204 0.000 0.939 257 S HN 0.309 nan 8.310 nan 0.000 0.448 258 W N 1.731 122.905 121.300 -0.210 0.000 2.275 258 W HA -0.347 4.313 4.660 -0.000 0.000 0.321 258 W C 1.918 178.236 176.519 -0.335 0.000 1.269 258 W CA 1.963 59.159 57.345 -0.249 0.000 1.274 258 W CB -0.864 28.333 29.460 -0.437 0.000 1.141 258 W HN 0.388 nan 8.180 nan 0.000 0.493 259 Y N -0.518 119.769 120.300 -0.021 0.000 2.128 259 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 259 Y C 2.410 178.291 175.900 -0.031 0.000 1.154 259 Y CA 1.601 59.572 58.100 -0.214 0.000 1.149 259 Y CB -1.528 36.915 38.460 -0.028 0.000 0.976 259 Y HN 0.047 nan 8.280 nan 0.000 0.505 260 L N -0.631 120.459 121.223 -0.221 0.000 1.970 260 L HA -0.207 4.132 4.340 -0.000 0.000 0.212 260 L C 2.124 178.732 176.870 -0.435 0.000 1.071 260 L CA 1.725 56.133 54.840 -0.720 0.000 0.751 260 L CB -0.909 40.569 42.059 -0.968 0.000 0.889 260 L HN 0.181 nan 8.230 nan 0.000 0.432 261 F N -0.765 118.973 119.950 -0.353 0.000 2.043 261 F HA -0.320 4.207 4.527 -0.000 0.000 0.297 261 F C 2.738 178.394 175.800 -0.240 0.000 1.121 261 F CA 1.266 59.066 58.000 -0.334 0.000 1.199 261 F CB -0.626 38.164 39.000 -0.351 0.000 0.968 261 F HN 0.165 nan 8.300 nan 0.000 0.478 262 Q N -0.110 119.575 119.800 -0.193 0.000 2.112 262 Q HA -0.251 4.088 4.340 -0.000 0.000 0.206 262 Q C 2.079 178.029 176.000 -0.084 0.000 0.987 262 Q CA 1.770 57.398 55.803 -0.292 0.000 0.858 262 Q CB -1.020 27.255 28.738 -0.771 0.000 0.905 262 Q HN 0.487 nan 8.270 nan 0.000 0.420 263 F N 0.644 120.556 119.950 -0.064 0.000 2.102 263 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 263 F C 2.396 178.074 175.800 -0.203 0.000 1.105 263 F CA 2.164 60.103 58.000 -0.102 0.000 1.239 263 F CB -0.586 38.398 39.000 -0.027 0.000 0.991 263 F HN 0.253 nan 8.300 nan 0.000 0.474 264 H N -0.098 118.810 119.070 -0.270 0.000 2.422 264 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 264 H C 2.516 177.602 175.328 -0.403 0.000 1.098 264 H CA 2.122 57.960 56.048 -0.350 0.000 1.315 264 H CB -0.208 29.544 29.762 -0.016 0.000 1.382 264 H HN 0.299 nan 8.280 nan 0.000 0.523 265 R N 0.035 120.336 120.500 -0.333 0.000 2.082 265 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 265 R C 2.341 178.026 176.300 -1.025 0.000 1.140 265 R CA 1.950 57.714 56.100 -0.559 0.000 0.920 265 R CB -0.348 29.692 30.300 -0.434 0.000 0.828 265 R HN 0.376 nan 8.270 nan 0.000 0.430 266 L N 1.137 121.873 121.223 -0.811 0.000 2.083 266 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 266 L C 2.598 179.158 176.870 -0.516 0.000 1.083 266 L CA 0.751 55.193 54.840 -0.664 0.000 0.752 266 L CB -0.775 41.074 42.059 -0.350 0.000 0.899 266 L HN 0.421 nan 8.230 nan 0.000 0.433 267 L N 0.216 121.034 121.223 -0.676 0.000 2.051 267 L HA -0.306 4.034 4.340 -0.000 0.000 0.214 267 L C 2.459 179.098 176.870 -0.385 0.000 1.076 267 L CA 2.093 56.544 54.840 -0.649 0.000 0.758 267 L CB -0.433 40.954 42.059 -1.119 0.000 0.890 267 L HN 0.364 nan 8.230 nan 0.000 0.433 268 Q N -0.979 118.535 119.800 -0.478 0.000 2.123 268 Q HA -0.153 4.187 4.340 -0.000 0.000 0.199 268 Q C 2.023 178.032 176.000 0.015 0.000 0.966 268 Q CA 1.716 57.364 55.803 -0.258 0.000 0.845 268 Q CB -0.345 28.228 28.738 -0.275 0.000 0.907 268 Q HN 0.643 nan 8.270 nan 0.000 0.439 269 Y N -1.348 118.854 120.300 -0.163 0.000 2.352 269 Y HA -0.126 4.424 4.550 -0.000 0.000 0.292 269 Y C 1.921 177.795 175.900 -0.044 0.000 1.136 269 Y CA 0.119 58.156 58.100 -0.105 0.000 1.227 269 Y CB 0.051 38.447 38.460 -0.106 0.000 0.991 269 Y HN 0.169 nan 8.280 nan 0.000 0.545 270 A N 0.003 122.911 122.820 0.146 0.000 2.218 270 A HA 0.039 4.359 4.320 -0.000 0.000 0.209 270 A C 1.078 178.753 177.584 0.152 0.000 1.168 270 A CA -0.180 51.998 52.037 0.234 0.000 0.804 270 A CB -0.130 19.030 19.000 0.268 0.000 0.834 270 A HN 0.061 nan 8.150 nan 0.000 0.482 271 R N 0.547 120.992 120.500 -0.091 0.000 2.811 271 R HA 0.178 4.518 4.340 -0.000 0.000 0.265 271 R C -2.218 173.822 176.300 -0.434 0.000 1.026 271 R CA -0.936 54.830 56.100 -0.558 0.000 1.142 271 R CB -0.457 29.628 30.300 -0.358 0.000 1.027 271 R HN 0.205 nan 8.270 nan 0.000 0.465 272 P HA 0.172 nan 4.420 nan 0.000 0.329 272 P C -0.352 176.847 177.300 -0.168 0.000 1.319 272 P CA -0.311 62.635 63.100 -0.257 0.000 0.742 272 P CB 0.507 32.074 31.700 -0.221 0.000 1.564 273 K N 0.175 120.514 120.400 -0.101 0.000 2.177 273 K HA 0.286 4.606 4.320 -0.000 0.000 0.238 273 K C -1.540 175.016 176.600 -0.074 0.000 1.015 273 K CA -1.895 54.346 56.287 -0.076 0.000 0.922 273 K CB -0.937 31.534 32.500 -0.048 0.000 1.127 273 K HN 0.253 nan 8.250 nan 0.000 0.469 274 P HA -0.124 nan 4.420 nan 0.000 0.215 274 P C 0.605 177.877 177.300 -0.047 0.000 1.157 274 P CA 1.137 64.204 63.100 -0.054 0.000 0.868 274 P CB -0.044 31.630 31.700 -0.044 0.000 0.788 275 G N 1.452 110.229 108.800 -0.037 0.000 3.008 275 G HA2 0.175 4.135 3.960 -0.000 0.000 0.272 275 G HA3 0.175 4.135 3.960 -0.000 0.000 0.272 275 G C 0.268 175.154 174.900 -0.023 0.000 0.764 275 G CA -0.141 44.942 45.100 -0.028 0.000 2.029 275 G HN 0.346 nan 8.290 nan 0.000 0.587 276 S N 2.462 118.143 115.700 -0.032 0.000 3.689 276 S HA -0.035 4.434 4.470 -0.000 0.000 0.439 276 S C -0.635 173.975 174.600 0.018 0.000 1.025 276 S CA -0.402 57.788 58.200 -0.017 0.000 1.576 276 S CB 0.551 63.726 63.200 -0.041 0.000 0.965 276 S HN 0.380 nan 8.310 nan 0.000 0.578 277 P HA 0.056 nan 4.420 nan 0.000 0.208 277 P C 1.161 178.517 177.300 0.094 0.000 1.195 277 P CA 1.939 65.072 63.100 0.055 0.000 0.927 277 P CB 0.008 31.742 31.700 0.056 0.000 0.778 278 R N -0.845 119.746 120.500 0.151 0.000 3.151 278 R HA 0.598 4.938 4.340 -0.000 0.000 0.231 278 R C -2.644 173.852 176.300 0.327 0.000 1.511 278 R CA -1.361 54.870 56.100 0.217 0.000 1.047 278 R CB -1.653 nan 30.300 nan 0.000 1.565 278 R HN 0.053 nan 8.270 nan 0.000 0.513 279 P HA 0.317 nan 4.420 nan 0.000 0.271 279 P C -1.447 176.004 177.300 0.253 0.000 1.226 279 P CA 0.067 63.392 63.100 0.374 0.000 0.765 279 P CB 0.162 32.074 31.700 0.353 0.000 0.835 280 F N 5.013 124.767 119.950 -0.326 0.000 2.460 280 F HA 0.579 5.106 4.527 -0.000 0.000 0.341 280 F C -1.417 173.932 175.800 -0.752 0.000 1.130 280 F CA -0.806 57.071 58.000 -0.205 0.000 0.962 280 F CB 0.605 39.669 39.000 0.107 0.000 1.171 280 F HN 0.124 nan 8.300 nan 0.000 0.436 281 F N 5.552 125.065 119.950 -0.727 0.000 2.563 281 F HA 0.595 5.121 4.527 -0.000 0.000 0.316 281 F C -0.846 174.698 175.800 -0.427 0.000 1.076 281 F CA -1.320 56.324 58.000 -0.594 0.000 0.921 281 F CB 1.439 40.145 39.000 -0.490 0.000 1.209 281 F HN 0.496 nan 8.300 nan 0.000 0.462 282 W N 2.648 123.924 121.300 -0.040 0.000 3.031 282 W HA 0.810 5.470 4.660 -0.000 0.000 0.337 282 W C -2.054 174.626 176.519 0.268 0.000 1.187 282 W CA -1.287 56.114 57.345 0.093 0.000 1.166 282 W CB 1.967 31.495 29.460 0.114 0.000 1.437 282 W HN 0.666 nan 8.180 nan 0.000 0.551 283 M N 3.484 123.498 119.600 0.691 0.000 2.325 283 M HA 0.479 4.959 4.480 -0.000 0.000 0.285 283 M C -2.664 173.824 176.300 0.314 0.000 1.119 283 M CA -0.434 55.165 55.300 0.498 0.000 0.959 283 M CB 2.747 35.559 32.600 0.353 0.000 1.737 283 M HN 0.526 nan 8.290 nan 0.000 0.486 284 F N 5.397 125.418 119.950 0.119 0.000 2.477 284 F HA 0.718 5.245 4.527 -0.000 0.000 0.335 284 F C -1.689 174.138 175.800 0.045 0.000 1.130 284 F CA -0.448 57.335 58.000 -0.363 0.000 0.948 284 F CB 1.375 39.940 39.000 -0.726 0.000 1.154 284 F HN 0.294 nan 8.300 nan 0.000 0.439 285 V N 4.675 124.158 119.914 -0.718 0.000 2.581 285 V HA 0.322 4.442 4.120 -0.000 0.000 0.303 285 V C -1.079 174.742 176.094 -0.455 0.000 1.041 285 V CA -0.675 61.441 62.300 -0.307 0.000 0.907 285 V CB 1.940 33.688 31.823 -0.125 0.000 0.994 285 V HN 0.714 nan 8.190 nan 0.000 0.442 286 D N 2.748 123.131 120.400 -0.029 0.000 2.408 286 D HA 0.226 4.866 4.640 -0.000 0.000 0.243 286 D C -0.075 176.235 176.300 0.018 0.000 1.075 286 D CA -0.437 53.592 54.000 0.049 0.000 0.832 286 D CB 1.167 42.193 40.800 0.375 0.000 1.162 286 D HN 0.445 nan 8.370 nan 0.000 0.515 287 N N 4.708 123.389 118.700 -0.032 0.000 3.259 287 N HA 0.122 4.862 4.740 -0.000 0.000 0.308 287 N C -0.168 175.344 175.510 0.003 0.000 1.334 287 N CA -0.227 52.810 53.050 -0.022 0.000 1.202 287 N CB -0.733 37.727 38.487 -0.045 0.000 1.485 287 N HN 0.608 nan 8.380 nan 0.000 0.549 288 L N -0.341 120.902 121.223 0.032 0.000 3.762 288 L HA -0.237 4.103 4.340 -0.000 0.000 0.460 288 L C 0.495 177.389 176.870 0.040 0.000 1.255 288 L CA 0.129 54.994 54.840 0.042 0.000 0.783 288 L CB -1.731 40.342 42.059 0.023 0.000 1.600 288 L HN 0.288 nan 8.230 nan 0.000 0.862 289 V N -0.188 119.758 119.914 0.053 0.000 3.451 289 V HA 0.301 4.420 4.120 -0.000 0.000 0.288 289 V C 0.903 177.038 176.094 0.068 0.000 1.502 289 V CA 0.183 62.510 62.300 0.045 0.000 1.026 289 V CB 0.605 32.438 31.823 0.017 0.000 0.840 289 V HN 0.314 nan 8.190 nan 0.000 0.437 290 L N 2.486 123.766 121.223 0.096 0.000 2.292 290 L HA 0.490 4.830 4.340 -0.000 0.000 0.284 290 L C 0.319 177.240 176.870 0.085 0.000 1.065 290 L CA -0.433 54.464 54.840 0.095 0.000 0.806 290 L CB 0.943 43.081 42.059 0.132 0.000 1.175 290 L HN 0.250 nan 8.230 nan 0.000 0.431 291 N N 1.745 120.482 118.700 0.062 0.000 2.235 291 N HA -0.047 4.693 4.740 -0.000 0.000 0.231 291 N C 0.880 176.432 175.510 0.071 0.000 1.330 291 N CA -0.163 52.921 53.050 0.057 0.000 0.898 291 N CB 0.344 38.857 38.487 0.043 0.000 1.151 291 N HN 0.570 nan 8.380 nan 0.000 0.472 292 K N -0.537 119.903 120.400 0.066 0.000 2.432 292 K HA 0.024 4.344 4.320 -0.000 0.000 0.196 292 K C 0.406 177.049 176.600 0.072 0.000 1.038 292 K CA 1.045 57.378 56.287 0.076 0.000 0.986 292 K CB 0.153 32.693 32.500 0.066 0.000 0.782 292 K HN 0.323 nan 8.250 nan 0.000 0.485 293 E N 1.883 122.116 120.200 0.055 0.000 2.030 293 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 293 E C 1.328 177.948 176.600 0.034 0.000 0.974 293 E CA 1.411 57.839 56.400 0.047 0.000 0.807 293 E CB -0.289 29.433 29.700 0.038 0.000 0.771 293 E HN 0.325 nan 8.360 nan 0.000 0.451 294 D N 0.055 120.464 120.400 0.016 0.000 2.271 294 D HA -0.152 4.488 4.640 -0.000 0.000 0.207 294 D C 1.425 177.707 176.300 -0.031 0.000 0.983 294 D CA 0.585 54.561 54.000 -0.039 0.000 0.878 294 D CB -0.021 40.760 40.800 -0.032 0.000 0.920 294 D HN 0.022 nan 8.370 nan 0.000 0.479 295 L N 0.208 121.471 121.223 0.067 0.000 2.162 295 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 295 L C 1.749 178.714 176.870 0.159 0.000 1.086 295 L CA 1.248 56.189 54.840 0.169 0.000 0.778 295 L CB -0.257 41.944 42.059 0.236 0.000 0.928 295 L HN -0.092 nan 8.230 nan 0.000 0.446 296 D N -0.928 119.538 120.400 0.111 0.000 2.144 296 D HA -0.133 4.506 4.640 -0.000 0.000 0.200 296 D C 2.142 178.499 176.300 0.094 0.000 0.978 296 D CA 1.191 55.259 54.000 0.113 0.000 0.833 296 D CB 0.256 41.111 40.800 0.091 0.000 0.961 296 D HN 0.122 nan 8.370 nan 0.000 0.470 297 V N 1.383 121.318 119.914 0.034 0.000 2.237 297 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 297 V C 2.767 178.822 176.094 -0.065 0.000 1.046 297 V CA 1.926 64.227 62.300 0.003 0.000 1.007 297 V CB -1.220 30.514 31.823 -0.148 0.000 0.638 297 V HN 0.268 nan 8.190 nan 0.000 0.445 298 A N -0.039 122.625 122.820 -0.261 0.000 1.884 298 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 298 A C 2.495 179.838 177.584 -0.400 0.000 1.197 298 A CA 2.827 54.543 52.037 -0.534 0.000 0.637 298 A CB -1.040 17.479 19.000 -0.802 0.000 0.827 298 A HN 0.513 nan 8.150 nan 0.000 0.450 299 S N -1.096 114.607 115.700 0.004 0.000 2.348 299 S HA -0.181 4.289 4.470 -0.000 0.000 0.221 299 S C 2.089 176.810 174.600 0.201 0.000 1.033 299 S CA 1.496 59.899 58.200 0.338 0.000 1.010 299 S CB -0.375 63.110 63.200 0.474 0.000 0.891 299 S HN 0.671 nan 8.310 nan 0.000 0.442 300 R N -0.293 120.304 120.500 0.162 0.000 2.159 300 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 300 R C 1.710 178.056 176.300 0.077 0.000 1.131 300 R CA 1.240 57.417 56.100 0.128 0.000 0.982 300 R CB -0.288 30.093 30.300 0.135 0.000 0.868 300 R HN 0.336 nan 8.270 nan 0.000 0.453 301 F N -0.043 119.848 119.950 -0.097 0.000 2.270 301 F HA 0.109 4.636 4.527 -0.000 0.000 0.295 301 F C 1.524 177.254 175.800 -0.116 0.000 1.087 301 F CA 0.786 58.686 58.000 -0.167 0.000 1.365 301 F CB 0.280 39.128 39.000 -0.254 0.000 1.056 301 F HN -0.050 nan 8.300 nan 0.000 0.506 302 L N -0.402 120.856 121.223 0.057 0.000 2.628 302 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 302 L C -0.054 176.985 176.870 0.280 0.000 1.137 302 L CA 0.192 55.093 54.840 0.101 0.000 0.909 302 L CB -0.532 41.578 42.059 0.086 0.000 1.137 302 L HN 0.090 nan 8.230 nan 0.000 0.470 303 E N 1.352 121.673 120.200 0.201 0.000 2.271 303 E HA -0.220 4.130 4.350 -0.000 0.000 0.223 303 E C -0.265 176.503 176.600 0.280 0.000 1.223 303 E CA 0.649 57.173 56.400 0.207 0.000 0.704 303 E CB -1.329 28.475 29.700 0.173 0.000 1.194 303 E HN 0.629 nan 8.360 nan 0.000 0.375 304 M N -2.819 116.979 119.600 0.331 0.000 2.813 304 M HA 0.271 4.751 4.480 -0.000 0.000 0.266 304 M C -1.290 175.228 176.300 0.364 0.000 0.943 304 M CA -1.016 54.470 55.300 0.310 0.000 0.821 304 M CB 1.204 33.995 32.600 0.318 0.000 1.732 304 M HN -0.214 nan 8.290 nan 0.000 0.571 305 E N 2.736 123.043 120.200 0.178 0.000 2.392 305 E HA 0.491 4.841 4.350 -0.000 0.000 0.259 305 E C -2.409 174.098 176.600 -0.155 0.000 1.108 305 E CA -1.045 55.409 56.400 0.091 0.000 0.916 305 E CB 0.457 30.148 29.700 -0.016 0.000 0.989 305 E HN 0.491 nan 8.360 nan 0.000 0.432 306 P HA 0.172 nan 4.420 nan 0.000 0.289 306 P C -0.513 176.484 177.300 -0.506 0.000 1.299 306 P CA -0.409 62.107 63.100 -0.974 0.000 0.766 306 P CB 0.702 31.533 31.700 -1.447 0.000 1.226 307 V N 0.079 119.753 119.914 -0.400 0.000 2.398 307 V HA 0.174 4.294 4.120 -0.000 0.000 0.282 307 V C 0.023 176.119 176.094 0.003 0.000 1.014 307 V CA -0.471 61.750 62.300 -0.132 0.000 0.838 307 V CB 0.927 32.715 31.823 -0.059 0.000 1.018 307 V HN 0.489 nan 8.190 nan 0.000 0.432 308 T N 6.212 120.849 114.554 0.139 0.000 2.779 308 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 308 T C 0.051 174.800 174.700 0.081 0.000 0.938 308 T CA 0.126 62.272 62.100 0.077 0.000 1.119 308 T CB 0.203 69.125 68.868 0.090 0.000 0.891 308 T HN 0.657 nan 8.240 nan 0.000 0.526 309 I N 1.446 122.024 120.570 0.014 0.000 2.448 309 I HA 0.537 4.707 4.170 -0.000 0.000 0.281 309 I C -3.013 173.057 176.117 -0.078 0.000 1.027 309 I CA -2.836 58.447 61.300 -0.028 0.000 1.111 309 I CB 1.642 39.626 38.000 -0.026 0.000 1.236 309 I HN 0.324 nan 8.210 nan 0.000 0.452 310 P HA 0.415 nan 4.420 nan 0.000 0.307 310 P C -1.110 176.102 177.300 -0.146 0.000 1.306 310 P CA -0.161 62.865 63.100 -0.122 0.000 0.742 310 P CB 0.534 32.154 31.700 -0.133 0.000 1.349 311 D N -1.072 119.255 120.400 -0.122 0.000 2.369 311 D HA 0.262 4.902 4.640 -0.000 0.000 0.212 311 D C -1.624 174.632 176.300 -0.073 0.000 1.326 311 D CA -0.090 53.842 54.000 -0.112 0.000 0.933 311 D CB 0.588 41.331 40.800 -0.095 0.000 1.516 311 D HN -0.124 nan 8.370 nan 0.000 0.557 312 V N 3.248 123.118 119.914 -0.074 0.000 2.713 312 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 312 V C 0.440 176.565 176.094 0.051 0.000 1.052 312 V CA -0.333 61.951 62.300 -0.027 0.000 0.967 312 V CB 1.955 33.743 31.823 -0.058 0.000 1.019 312 V HN 0.754 nan 8.190 nan 0.000 0.459 313 H N 0.579 119.612 119.070 -0.062 0.000 3.420 313 H HA 0.300 4.856 4.556 -0.000 0.000 0.226 313 H C 1.113 176.416 175.328 -0.041 0.000 0.994 313 H CA 1.162 57.179 56.048 -0.052 0.000 1.031 313 H CB 0.726 30.459 29.762 -0.049 0.000 1.190 313 H HN 0.894 nan 8.280 nan 0.000 0.686 314 G N -0.241 108.485 108.800 -0.123 0.000 2.308 314 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.221 314 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.221 314 G C 1.282 176.098 174.900 -0.140 0.000 1.032 314 G CA 0.010 45.010 45.100 -0.166 0.000 0.623 314 G HN 1.002 nan 8.290 nan 0.000 0.506 315 G N 0.002 108.707 108.800 -0.159 0.000 3.651 315 G HA2 0.681 4.641 3.960 -0.000 0.000 0.279 315 G HA3 0.681 4.641 3.960 -0.000 0.000 0.279 315 G C 0.247 175.234 174.900 0.145 0.000 1.024 315 G CA 1.442 46.544 45.100 0.003 0.000 0.813 315 G HN 1.915 nan 8.290 nan 0.000 0.518 322 R N 4.074 124.558 120.500 -0.027 0.000 2.407 322 R HA 0.863 5.203 4.340 -0.000 0.000 0.303 322 R C -1.218 174.993 176.300 -0.148 0.000 0.981 322 R CA -0.655 55.369 56.100 -0.127 0.000 0.905 322 R CB 2.185 32.386 30.300 -0.165 0.000 1.099 322 R HN 0.445 nan 8.270 nan 0.000 0.459 323 V N 2.418 122.173 119.914 -0.264 0.000 2.789 323 V HA 0.444 4.564 4.120 -0.000 0.000 0.311 323 V C -0.727 175.245 176.094 -0.202 0.000 1.073 323 V CA -0.929 61.311 62.300 -0.100 0.000 0.921 323 V CB 2.374 34.210 31.823 0.020 0.000 1.009 323 V HN 0.667 nan 8.190 nan 0.000 0.426 324 W N 2.117 123.536 121.300 0.197 0.000 2.702 324 W HA 0.787 5.447 4.660 -0.000 0.000 0.331 324 W C 0.154 176.788 176.519 0.192 0.000 1.049 324 W CA -0.310 57.198 57.345 0.271 0.000 1.230 324 W CB 2.109 31.847 29.460 0.463 0.000 1.408 324 W HN 0.664 nan 8.180 nan 0.000 0.492 325 S N 0.678 116.428 115.700 0.084 0.000 2.688 325 S HA 0.053 4.523 4.470 -0.000 0.000 0.269 325 S C -0.345 173.931 174.600 -0.539 0.000 1.060 325 S CA -0.576 57.323 58.200 -0.502 0.000 0.844 325 S CB 0.277 63.395 63.200 -0.136 0.000 1.095 325 S HN 0.636 nan 8.310 nan 0.000 0.466 326 N N 0.936 119.191 118.700 -0.741 0.000 2.234 326 N HA 0.308 5.048 4.740 -0.000 0.000 0.227 326 N C -0.327 175.119 175.510 -0.107 0.000 1.151 326 N CA -0.363 52.481 53.050 -0.344 0.000 0.865 326 N CB -0.028 38.254 38.487 -0.342 0.000 1.066 326 N HN 0.457 nan 8.380 nan 0.000 0.515 327 I N 1.718 122.256 120.570 -0.054 0.000 2.505 327 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 327 I C -1.912 174.252 176.117 0.078 0.000 1.104 327 I CA -1.827 59.513 61.300 0.066 0.000 1.387 327 I CB 0.074 38.085 38.000 0.018 0.000 1.404 327 I HN -0.130 nan 8.210 nan 0.000 0.528 328 P HA -0.227 nan 4.420 nan 0.000 0.270 328 P C 0.479 177.841 177.300 0.104 0.000 1.167 328 P CA 0.692 63.879 63.100 0.146 0.000 0.759 328 P CB 0.404 32.241 31.700 0.228 0.000 0.777 329 A N 2.001 124.874 122.820 0.088 0.000 2.771 329 A HA -0.251 4.068 4.320 -0.000 0.000 0.294 329 A C 1.181 178.803 177.584 0.063 0.000 1.500 329 A CA 1.008 53.085 52.037 0.067 0.000 0.829 329 A CB -2.361 16.677 19.000 0.063 0.000 0.998 329 A HN 0.543 nan 8.150 nan 0.000 0.526 330 I N -1.246 119.360 120.570 0.059 0.000 3.419 330 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 330 I C 1.906 178.053 176.117 0.049 0.000 1.268 330 I CA 1.199 62.532 61.300 0.055 0.000 1.414 330 I CB -0.251 37.774 38.000 0.040 0.000 1.074 330 I HN 0.445 nan 8.210 nan 0.000 0.457 331 R N -0.748 119.776 120.500 0.039 0.000 2.265 331 R HA 0.150 4.490 4.340 -0.000 0.000 0.194 331 R C 1.951 178.283 176.300 0.053 0.000 0.931 331 R CA 0.907 57.022 56.100 0.026 0.000 1.032 331 R CB -0.071 30.229 30.300 -0.000 0.000 0.980 331 R HN 0.429 nan 8.270 nan 0.000 0.497 332 S N 0.377 116.104 115.700 0.046 0.000 2.593 332 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 332 S C 1.562 176.175 174.600 0.022 0.000 0.966 332 S CA 0.098 58.312 58.200 0.023 0.000 0.914 332 S CB 0.169 63.377 63.200 0.014 0.000 0.776 332 S HN 0.161 nan 8.310 nan 0.000 0.523 333 R N 0.519 121.069 120.500 0.084 0.000 2.468 333 R HA 0.208 4.548 4.340 -0.000 0.000 0.280 333 R C -0.200 176.252 176.300 0.254 0.000 0.963 333 R CA -0.317 55.875 56.100 0.154 0.000 1.083 333 R CB -0.006 30.388 30.300 0.157 0.000 1.200 333 R HN 0.506 nan 8.270 nan 0.000 0.541 334 H N -0.538 118.565 119.070 0.055 0.000 2.683 334 H HA 0.002 4.558 4.556 -0.000 0.000 0.339 334 H C -1.123 174.232 175.328 0.046 0.000 1.081 334 H CA 0.232 56.326 56.048 0.077 0.000 1.432 334 H CB 0.438 30.203 29.762 0.005 0.000 1.462 334 H HN 0.159 nan 8.280 nan 0.000 0.557 335 W N 5.294 126.269 121.300 -0.541 0.000 2.351 335 W HA 0.381 5.041 4.660 -0.000 0.000 0.320 335 W C -0.273 175.906 176.519 -0.568 0.000 0.947 335 W CA -0.856 56.240 57.345 -0.414 0.000 1.565 335 W CB 0.501 29.830 29.460 -0.219 0.000 1.409 335 W HN 0.841 nan 8.180 nan 0.000 0.399 336 A N 3.580 126.111 122.820 -0.482 0.000 2.626 336 A HA 0.040 4.360 4.320 -0.000 0.000 0.238 336 A C 0.705 178.241 177.584 -0.081 0.000 1.641 336 A CA 0.715 52.603 52.037 -0.248 0.000 1.449 336 A CB -0.441 18.497 19.000 -0.102 0.000 0.888 336 A HN 0.562 nan 8.150 nan 0.000 0.628 337 L N -0.119 121.103 121.223 -0.003 0.000 2.919 337 L HA 0.303 4.643 4.340 -0.000 0.000 0.169 337 L C 0.799 177.699 176.870 0.050 0.000 1.228 337 L CA 0.757 55.635 54.840 0.063 0.000 0.862 337 L CB -0.276 41.893 42.059 0.183 0.000 1.313 337 L HN 0.111 nan 8.230 nan 0.000 0.526 338 V N 2.394 122.341 119.914 0.056 0.000 2.780 338 V HA 0.024 4.143 4.120 -0.000 0.000 0.301 338 V C 0.791 176.902 176.094 0.028 0.000 1.168 338 V CA 0.699 63.016 62.300 0.028 0.000 1.305 338 V CB -0.891 30.939 31.823 0.011 0.000 0.858 338 V HN 0.644 nan 8.190 nan 0.000 0.502 339 S N 2.819 118.534 115.700 0.024 0.000 2.652 339 S HA 0.371 4.841 4.470 -0.000 0.000 0.270 339 S C 0.744 175.361 174.600 0.028 0.000 1.243 339 S CA -0.112 58.105 58.200 0.027 0.000 0.999 339 S CB 1.852 65.066 63.200 0.022 0.000 0.973 339 S HN 0.741 nan 8.310 nan 0.000 0.544 340 E N 0.706 120.926 120.200 0.033 0.000 2.051 340 E HA -0.098 4.252 4.350 -0.000 0.000 0.189 340 E C 1.890 178.507 176.600 0.029 0.000 0.979 340 E CA 1.669 58.090 56.400 0.035 0.000 0.803 340 E CB -0.443 29.282 29.700 0.041 0.000 0.761 340 E HN 0.861 nan 8.360 nan 0.000 0.451 341 E N 0.162 120.378 120.200 0.025 0.000 2.097 341 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 341 E C 1.822 178.433 176.600 0.017 0.000 1.000 341 E CA 1.600 58.012 56.400 0.021 0.000 0.804 341 E CB -0.027 29.684 29.700 0.019 0.000 0.740 341 E HN 0.373 nan 8.360 nan 0.000 0.454 342 E N 0.018 120.227 120.200 0.015 0.000 2.047 342 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 342 E C 2.117 178.723 176.600 0.010 0.000 0.987 342 E CA 0.860 57.266 56.400 0.011 0.000 0.799 342 E CB -0.104 29.601 29.700 0.008 0.000 0.752 342 E HN 0.174 nan 8.360 nan 0.000 0.449 343 L N 0.949 122.181 121.223 0.014 0.000 2.079 343 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 343 L C 2.157 179.038 176.870 0.017 0.000 1.081 343 L CA 1.631 56.480 54.840 0.014 0.000 0.752 343 L CB -0.403 41.668 42.059 0.020 0.000 0.896 343 L HN -0.025 nan 8.230 nan 0.000 0.433 344 S N -0.914 114.798 115.700 0.020 0.000 2.383 344 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 344 S C 1.767 176.377 174.600 0.016 0.000 1.026 344 S CA 1.193 59.406 58.200 0.022 0.000 0.981 344 S CB -0.378 62.837 63.200 0.024 0.000 0.818 344 S HN 0.399 nan 8.310 nan 0.000 0.472 345 L N 1.779 123.010 121.223 0.013 0.000 2.141 345 L HA 0.142 4.482 4.340 -0.000 0.000 0.209 345 L C 1.895 178.770 176.870 0.007 0.000 1.094 345 L CA 1.237 56.083 54.840 0.009 0.000 0.763 345 L CB -0.544 41.519 42.059 0.007 0.000 0.908 345 L HN 0.308 nan 8.230 nan 0.000 0.437 346 L N -0.856 120.371 121.223 0.006 0.000 2.017 346 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 346 L C 2.391 179.264 176.870 0.004 0.000 1.073 346 L CA 1.595 56.437 54.840 0.003 0.000 0.745 346 L CB -0.355 41.705 42.059 0.001 0.000 0.894 346 L HN 0.353 nan 8.230 nan 0.000 0.432 347 A N -1.037 121.788 122.820 0.008 0.000 1.898 347 A HA -0.233 4.087 4.320 -0.000 0.000 0.214 347 A C 2.204 179.793 177.584 0.009 0.000 1.183 347 A CA 1.326 53.368 52.037 0.009 0.000 0.622 347 A CB -0.566 18.443 19.000 0.014 0.000 0.824 347 A HN 0.611 nan 8.150 nan 0.000 0.444 348 Q N -0.190 119.616 119.800 0.010 0.000 2.226 348 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 348 Q C 1.138 177.142 176.000 0.007 0.000 0.975 348 Q CA 1.843 57.652 55.803 0.010 0.000 0.866 348 Q CB -0.136 28.608 28.738 0.011 0.000 0.915 348 Q HN 0.683 nan 8.270 nan 0.000 0.440 349 N N -0.356 118.347 118.700 0.005 0.000 2.446 349 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 349 N C 0.905 176.416 175.510 0.003 0.000 1.054 349 N CA 0.514 53.567 53.050 0.004 0.000 0.905 349 N CB 0.288 38.777 38.487 0.003 0.000 0.973 349 N HN 0.061 nan 8.380 nan 0.000 0.448 350 K N 0.513 120.914 120.400 0.003 0.000 2.365 350 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 350 K C 1.318 177.919 176.600 0.002 0.000 1.042 350 K CA 0.523 56.811 56.287 0.001 0.000 0.987 350 K CB 0.221 32.721 32.500 -0.000 0.000 0.779 350 K HN 0.432 nan 8.250 nan 0.000 0.484 351 Q N -0.093 119.709 119.800 0.003 0.000 2.302 351 Q HA 0.082 4.421 4.340 -0.000 0.000 0.202 351 Q C 0.160 176.162 176.000 0.003 0.000 0.936 351 Q CA 0.452 56.258 55.803 0.004 0.000 0.886 351 Q CB 0.414 29.155 28.738 0.006 0.000 0.986 351 Q HN -0.037 nan 8.270 nan 0.000 0.487 352 S N 1.571 117.273 115.700 0.003 0.000 3.158 352 S HA 0.294 4.764 4.470 -0.000 0.000 0.215 352 S C -0.607 173.994 174.600 0.002 0.000 1.359 352 S CA -0.396 57.806 58.200 0.003 0.000 0.974 352 S CB 0.126 63.328 63.200 0.003 0.000 1.336 352 S HN 0.326 nan 8.310 nan 0.000 0.488 362 K N 1.571 121.897 120.400 -0.122 0.000 2.242 362 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 362 K C 1.871 178.375 176.600 -0.161 0.000 1.045 362 K CA 1.373 57.575 56.287 -0.142 0.000 0.930 362 K CB -0.274 32.154 32.500 -0.121 0.000 0.726 362 K HN 0.210 nan 8.250 nan 0.000 0.462 363 L N 0.667 121.806 121.223 -0.140 0.000 1.943 363 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 363 L C 2.710 179.479 176.870 -0.169 0.000 1.074 363 L CA 1.914 56.673 54.840 -0.134 0.000 0.759 363 L CB -1.771 40.231 42.059 -0.096 0.000 0.888 363 L HN 0.277 nan 8.230 nan 0.000 0.433 364 V N -2.455 117.347 119.914 -0.186 0.000 2.871 364 V HA -0.110 4.010 4.120 -0.000 0.000 0.256 364 V C 2.489 178.170 176.094 -0.687 0.000 1.082 364 V CA 1.238 63.373 62.300 -0.275 0.000 1.105 364 V CB -0.894 30.869 31.823 -0.100 0.000 0.713 364 V HN 0.432 nan 8.190 nan 0.000 0.473 365 K N 1.407 121.435 120.400 -0.621 0.000 2.173 365 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 365 K C 1.575 177.776 176.600 -0.665 0.000 1.046 365 K CA 2.171 58.010 56.287 -0.746 0.000 0.929 365 K CB -0.241 32.036 32.500 -0.371 0.000 0.720 365 K HN 0.628 nan 8.250 nan 0.000 0.453 366 N N -0.148 118.301 118.700 -0.417 0.000 2.398 366 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 366 N C 0.833 176.237 175.510 -0.178 0.000 1.122 366 N CA 0.447 53.348 53.050 -0.249 0.000 0.866 366 N CB 0.157 38.547 38.487 -0.161 0.000 0.970 366 N HN 0.267 nan 8.380 nan 0.000 0.462 367 C N -0.591 118.556 119.300 -0.254 0.000 2.673 367 C HA 0.247 4.707 4.460 -0.000 0.000 0.264 367 C C 2.071 177.201 174.990 0.234 0.000 1.304 367 C CA -0.404 58.608 59.018 -0.011 0.000 1.727 367 C CB -1.412 26.349 27.740 0.034 0.000 1.932 367 C HN 0.392 nan 8.230 nan 0.000 0.563 368 F N 0.648 120.605 119.950 0.011 0.000 2.710 368 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 368 F C 2.123 178.002 175.800 0.131 0.000 1.137 368 F CA 0.046 58.097 58.000 0.084 0.000 1.444 368 F CB -0.387 38.647 39.000 0.057 0.000 1.111 368 F HN 0.159 nan 8.300 nan 0.000 0.580 369 L N 0.799 122.132 121.223 0.183 0.000 2.013 369 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 369 L C -0.547 176.405 176.870 0.136 0.000 1.073 369 L CA 1.631 56.538 54.840 0.112 0.000 0.753 369 L CB -2.109 39.958 42.059 0.013 0.000 0.890 369 L HN 0.038 nan 8.230 nan 0.000 0.432 370 P HA -0.163 nan 4.420 nan 0.000 0.223 370 P C 1.729 179.079 177.300 0.083 0.000 1.144 370 P CA 1.204 64.353 63.100 0.081 0.000 0.783 370 P CB 0.048 31.810 31.700 0.102 0.000 0.771 371 L N -1.593 119.681 121.223 0.087 0.000 2.313 371 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 371 L C 2.500 179.285 176.870 -0.142 0.000 1.119 371 L CA 0.605 55.379 54.840 -0.110 0.000 0.809 371 L CB -0.389 41.573 42.059 -0.162 0.000 0.933 371 L HN -0.142 nan 8.230 nan 0.000 0.449 372 R N 0.904 121.496 120.500 0.153 0.000 2.159 372 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 372 R C 1.877 178.094 176.300 -0.138 0.000 1.131 372 R CA 1.210 57.390 56.100 0.135 0.000 0.982 372 R CB -0.135 30.259 30.300 0.156 0.000 0.868 372 R HN 0.133 nan 8.270 nan 0.000 0.453 373 E N -1.547 118.469 120.200 -0.307 0.000 2.502 373 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 373 E C 0.233 176.358 176.600 -0.792 0.000 1.062 373 E CA 0.731 56.808 56.400 -0.539 0.000 0.867 373 E CB 0.127 29.427 29.700 -0.666 0.000 0.888 373 E HN 0.535 nan 8.360 nan 0.000 0.510 374 Y N -2.475 117.561 120.300 -0.441 0.000 2.512 374 Y HA 0.330 4.880 4.550 -0.000 0.000 0.268 374 Y C 0.270 175.803 175.900 -0.611 0.000 1.102 374 Y CA -0.353 57.376 58.100 -0.617 0.000 1.261 374 Y CB 0.577 38.433 38.460 -1.006 0.000 1.250 374 Y HN -0.157 nan 8.280 nan 0.000 0.506 375 F N 0.252 120.116 119.950 -0.143 0.000 2.618 375 F HA 0.423 4.950 4.527 -0.000 0.000 0.332 375 F C 0.241 175.898 175.800 -0.238 0.000 1.061 375 F CA -1.758 56.107 58.000 -0.224 0.000 0.974 375 F CB 1.062 39.828 39.000 -0.389 0.000 1.310 375 F HN -0.474 nan 8.300 nan 0.000 0.491 376 K N 1.024 121.410 120.400 -0.023 0.000 2.448 376 K HA 0.025 4.345 4.320 -0.000 0.000 0.278 376 K C -1.447 174.882 176.600 -0.450 0.000 1.009 376 K CA -0.030 56.121 56.287 -0.228 0.000 0.995 376 K CB 0.438 32.771 32.500 -0.279 0.000 0.917 376 K HN 0.567 nan 8.250 nan 0.000 0.481 377 Y N 4.468 124.493 120.300 -0.459 0.000 2.360 377 Y HA 0.358 4.908 4.550 -0.000 0.000 0.337 377 Y C -1.489 174.135 175.900 -0.460 0.000 1.039 377 Y CA -1.022 56.878 58.100 -0.333 0.000 1.109 377 Y CB 0.758 39.180 38.460 -0.062 0.000 1.201 377 Y HN 0.418 nan 8.280 nan 0.000 0.458 378 F N 5.060 124.625 119.950 -0.643 0.000 2.382 378 F HA 0.455 4.982 4.527 -0.000 0.000 0.361 378 F C 0.591 175.968 175.800 -0.704 0.000 1.109 378 F CA -0.681 57.006 58.000 -0.522 0.000 1.031 378 F CB 1.231 40.105 39.000 -0.210 0.000 1.234 378 F HN 0.798 nan 8.300 nan 0.000 0.445 379 S N 0.000 115.484 115.700 -0.360 0.000 2.498 379 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 379 S CA 0.000 58.097 58.200 -0.172 0.000 1.107 379 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517