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 2wot_1_A DATA FIRST_RESID 198 DATA SEQUENCE GGTIARTIVL QESIGKGRFG EVWRGKWRGE EVAVKIFSSR EERSWFREAE DATA SEQUENCE IYQTVMLRHE NILGFIAADN KDNGTWTQLW LVSDYHEHGS LFDYLNRYTV DATA SEQUENCE TVEGMIKLAL STASGLAHLH MEIVGTQGKP AIAHRDLKSK NILVKKNGTC DATA SEQUENCE CIADLGLAVR HDSATDTIDI APNHRVGTKR YMAPEVLDDS INMKHFESFK DATA SEQUENCE RADIYAMGLV FWEIARRCSI GGIHEDYQLP YYDLVPSDPS VEEMRKVVCE DATA SEQUENCE QKLRPNIPNR WQSCEALRVM AKIMRECWYA NGAARLTALR IKKTLSQLSQ DATA SEQUENCE QEG 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 4.674 3.960 1.190 0.000 0.244 198 G C 0.000 174.890 174.900 -0.016 0.000 0.946 198 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 199 G N -1.270 107.512 108.800 -0.030 0.000 2.554 199 G HA2 0.470 5.143 3.960 1.190 0.000 0.238 199 G HA3 0.470 5.143 3.960 1.190 0.000 0.238 199 G C 1.134 176.035 174.900 0.001 0.000 1.259 199 G CA 0.958 46.044 45.100 -0.024 0.000 0.843 199 G HN 1.533 nan 8.290 nan 0.000 0.582 200 T N -1.301 113.275 114.554 0.037 0.000 3.054 200 T HA 0.285 5.348 4.350 1.190 0.000 0.255 200 T C 1.331 176.155 174.700 0.207 0.000 1.035 200 T CA -0.113 62.059 62.100 0.121 0.000 0.941 200 T CB 0.042 68.996 68.868 0.143 0.000 1.026 200 T HN 0.247 nan 8.240 nan 0.000 0.533 201 I N 1.344 121.930 120.570 0.027 0.000 5.140 201 I HA 0.477 5.361 4.170 1.190 0.000 0.235 201 I C 2.792 178.780 176.117 -0.216 0.000 0.959 201 I CA 0.562 61.763 61.300 -0.166 0.000 1.873 201 I CB -1.314 36.541 38.000 -0.241 0.000 1.501 201 I HN 0.239 nan 8.210 nan 0.000 0.467 202 A N 0.914 123.543 122.820 -0.319 0.000 1.940 202 A HA -0.237 4.797 4.320 1.190 0.000 0.219 202 A C 2.404 179.664 177.584 -0.541 0.000 1.176 202 A CA 2.068 53.702 52.037 -0.671 0.000 0.631 202 A CB -0.871 17.453 19.000 -1.126 0.000 0.814 202 A HN 0.472 nan 8.150 nan 0.000 0.446 203 R N -0.304 119.999 120.500 -0.329 0.000 2.159 203 R HA -0.137 4.916 4.340 1.190 0.000 0.237 203 R C 1.632 177.873 176.300 -0.099 0.000 1.131 203 R CA 1.928 57.901 56.100 -0.212 0.000 0.982 203 R CB -0.306 29.912 30.300 -0.138 0.000 0.868 203 R HN 0.653 nan 8.270 nan 0.000 0.453 204 T N -2.666 111.884 114.554 -0.007 0.000 3.092 204 T HA 0.331 5.395 4.350 1.190 0.000 0.258 204 T C 0.604 175.422 174.700 0.197 0.000 1.031 204 T CA -0.393 61.773 62.100 0.111 0.000 0.925 204 T CB 0.057 69.052 68.868 0.213 0.000 1.036 204 T HN -0.005 nan 8.240 nan 0.000 0.544 205 I N 1.772 122.426 120.570 0.141 0.000 2.377 205 I HA 0.475 5.359 4.170 1.190 0.000 0.293 205 I C -0.681 175.540 176.117 0.173 0.000 0.987 205 I CA -1.397 60.036 61.300 0.221 0.000 1.185 205 I CB 2.219 40.397 38.000 0.296 0.000 1.341 205 I HN -0.085 nan 8.210 nan 0.000 0.455 206 V N 7.105 127.100 119.914 0.135 0.000 2.370 206 V HA 0.341 5.175 4.120 1.190 0.000 0.283 206 V C 0.213 176.340 176.094 0.055 0.000 1.023 206 V CA -0.652 61.694 62.300 0.077 0.000 0.857 206 V CB 1.435 33.287 31.823 0.048 0.000 0.985 206 V HN 0.476 nan 8.190 nan 0.000 0.443 207 L N 4.649 125.875 121.223 0.005 0.000 2.416 207 L HA 0.298 5.352 4.340 1.190 0.000 0.272 207 L C 1.010 177.899 176.870 0.032 0.000 1.161 207 L CA 0.343 55.152 54.840 -0.051 0.000 0.845 207 L CB 0.589 42.451 42.059 -0.329 0.000 1.119 207 L HN 0.733 nan 8.230 nan 0.000 0.464 208 Q N 1.153 121.016 119.800 0.105 0.000 2.404 208 Q HA 0.198 5.252 4.340 1.190 0.000 0.262 208 Q C -0.165 175.934 176.000 0.165 0.000 0.846 208 Q CA 0.116 55.979 55.803 0.101 0.000 0.978 208 Q CB 1.450 30.208 28.738 0.033 0.000 1.156 208 Q HN 0.635 nan 8.270 nan 0.000 0.548 209 E N 0.527 120.873 120.200 0.242 0.000 2.343 209 E HA 0.224 5.288 4.350 1.190 0.000 0.286 209 E C -1.564 175.048 176.600 0.021 0.000 0.915 209 E CA -0.269 56.208 56.400 0.129 0.000 0.784 209 E CB 1.931 31.646 29.700 0.026 0.000 1.251 209 E HN -0.035 nan 8.360 nan 0.000 0.407 210 S N 5.291 120.796 115.700 -0.326 0.000 2.505 210 S HA 0.189 5.372 4.470 1.190 0.000 0.276 210 S C 1.050 175.365 174.600 -0.475 0.000 1.274 210 S CA -0.521 57.123 58.200 -0.927 0.000 1.053 210 S CB 0.301 62.922 63.200 -0.966 0.000 0.919 210 S HN 0.543 nan 8.310 nan 0.000 0.490 211 I N 4.024 124.321 120.570 -0.455 0.000 2.729 211 I HA 0.355 5.238 4.170 1.190 0.000 0.256 211 I C 1.481 177.479 176.117 -0.199 0.000 1.115 211 I CA 1.142 62.321 61.300 -0.202 0.000 1.446 211 I CB -1.246 36.710 38.000 -0.074 0.000 1.176 211 I HN 0.863 nan 8.210 nan 0.000 0.446 212 G N 0.973 109.608 108.800 -0.274 0.000 2.361 212 G HA2 0.049 4.723 3.960 1.190 0.000 0.305 212 G HA3 0.049 4.723 3.960 1.190 0.000 0.305 212 G C -1.113 173.684 174.900 -0.172 0.000 1.367 212 G CA -0.941 44.037 45.100 -0.204 0.000 0.951 212 G HN -0.010 nan 8.290 nan 0.000 0.615 213 K N 0.248 120.571 120.400 -0.129 0.000 2.201 213 K HA 0.558 5.591 4.320 1.190 0.000 0.278 213 K C 0.893 177.443 176.600 -0.084 0.000 1.027 213 K CA 0.130 56.355 56.287 -0.102 0.000 0.909 213 K CB 1.785 34.235 32.500 -0.082 0.000 1.062 213 K HN 0.723 nan 8.250 nan 0.000 0.465 214 G N 1.252 110.007 108.800 -0.075 0.000 2.773 214 G HA2 0.058 4.732 3.960 1.190 0.000 0.186 214 G HA3 0.058 4.732 3.960 1.190 0.000 0.186 214 G C 0.672 175.516 174.900 -0.092 0.000 1.411 214 G CA -0.217 44.849 45.100 -0.056 0.000 1.054 214 G HN 0.652 nan 8.290 nan 0.000 0.579 215 R N -1.650 118.794 120.500 -0.093 0.000 2.073 215 R HA 0.055 5.109 4.340 1.190 0.000 0.234 215 R C -0.169 175.816 176.300 -0.525 0.000 1.134 215 R CA 1.028 56.962 56.100 -0.277 0.000 0.952 215 R CB -0.198 29.989 30.300 -0.189 0.000 0.850 215 R HN 0.268 nan 8.270 nan 0.000 0.433 216 F N -1.129 118.870 119.950 0.081 0.000 2.576 216 F HA 0.497 5.737 4.527 1.189 0.000 0.313 216 F C 0.750 176.460 175.800 -0.150 0.000 1.078 216 F CA -0.089 57.969 58.000 0.098 0.000 0.921 216 F CB 2.039 41.238 39.000 0.332 0.000 1.232 216 F HN 0.383 nan 8.300 nan 0.000 0.459 217 G N 1.919 110.694 108.800 -0.043 0.000 2.645 217 G HA2 -0.108 4.566 3.960 1.190 0.000 0.246 217 G HA3 -0.108 4.566 3.960 1.190 0.000 0.246 217 G C -0.927 173.836 174.900 -0.228 0.000 1.322 217 G CA -0.219 44.639 45.100 -0.403 0.000 0.898 217 G HN 0.881 nan 8.290 nan 0.000 0.573 218 E N -1.873 118.196 120.200 -0.219 0.000 2.335 218 E HA 0.519 5.583 4.350 1.190 0.000 0.280 218 E C -0.762 175.801 176.600 -0.061 0.000 0.918 218 E CA -0.820 55.519 56.400 -0.102 0.000 0.765 218 E CB 2.185 31.894 29.700 0.016 0.000 1.218 218 E HN 0.608 nan 8.360 nan 0.000 0.425 219 V N 3.396 123.225 119.914 -0.142 0.000 2.539 219 V HA 0.496 5.330 4.120 1.190 0.000 0.292 219 V C -0.820 175.130 176.094 -0.239 0.000 1.045 219 V CA -0.265 61.986 62.300 -0.081 0.000 0.945 219 V CB 0.747 32.544 31.823 -0.043 0.000 0.993 219 V HN 0.591 nan 8.190 nan 0.000 0.464 220 W N 2.450 123.676 121.300 -0.124 0.000 3.033 220 W HA 0.662 6.037 4.660 1.191 0.000 0.336 220 W C -0.082 176.353 176.519 -0.140 0.000 1.173 220 W CA -0.828 56.438 57.345 -0.131 0.000 1.185 220 W CB 1.538 30.879 29.460 -0.198 0.000 1.425 220 W HN 0.370 nan 8.180 nan 0.000 0.536 221 R N 1.326 121.866 120.500 0.066 0.000 2.297 221 R HA 0.732 5.786 4.340 1.190 0.000 0.308 221 R C 0.053 176.310 176.300 -0.071 0.000 1.029 221 R CA -0.130 55.858 56.100 -0.187 0.000 0.929 221 R CB 0.544 30.569 30.300 -0.457 0.000 1.046 221 R HN 0.733 nan 8.270 nan 0.000 0.461 222 G N 2.330 111.068 108.800 -0.103 0.000 2.798 222 G HA2 0.342 5.016 3.960 1.190 0.000 0.286 222 G HA3 0.342 5.016 3.960 1.190 0.000 0.286 222 G C -1.644 173.257 174.900 0.001 0.000 1.389 222 G CA -0.676 44.410 45.100 -0.024 0.000 0.894 222 G HN 0.487 nan 8.290 nan 0.000 0.488 223 K N -0.494 119.945 120.400 0.066 0.000 2.323 223 K HA 0.481 5.515 4.320 1.190 0.000 0.259 223 K C -2.023 174.708 176.600 0.219 0.000 0.947 223 K CA -0.816 55.531 56.287 0.101 0.000 0.819 223 K CB 1.937 34.471 32.500 0.056 0.000 1.109 223 K HN 0.428 nan 8.250 nan 0.000 0.429 224 W N 5.270 126.570 121.300 0.000 0.000 2.647 224 W HA 0.349 5.720 4.660 1.184 0.000 0.328 224 W C -0.596 175.922 176.519 -0.002 0.000 1.018 224 W CA -0.797 56.552 57.345 0.008 0.000 1.245 224 W CB 0.807 30.277 29.460 0.017 0.000 1.356 224 W HN 0.796 nan 8.180 nan 0.000 0.443 225 R N 4.260 124.570 120.500 -0.317 0.000 3.405 225 R HA -0.175 4.879 4.340 1.190 0.000 0.258 225 R C 0.975 177.130 176.300 -0.242 0.000 1.030 225 R CA 1.309 57.151 56.100 -0.429 0.000 0.691 225 R CB -1.639 28.142 30.300 -0.864 0.000 1.093 225 R HN 1.397 nan 8.270 nan 0.000 0.448 226 G N 0.065 108.797 108.800 -0.113 0.000 2.272 226 G HA2 -0.340 4.333 3.960 1.190 0.000 0.280 226 G HA3 -0.340 4.333 3.960 1.190 0.000 0.280 226 G C -0.233 174.639 174.900 -0.047 0.000 1.067 226 G CA 0.630 45.690 45.100 -0.067 0.000 0.902 226 G HN 0.592 nan 8.290 nan 0.000 0.500 227 E N -0.534 119.660 120.200 -0.010 0.000 2.363 227 E HA 0.387 5.451 4.350 1.190 0.000 0.281 227 E C -0.644 176.002 176.600 0.076 0.000 0.953 227 E CA -0.931 55.487 56.400 0.029 0.000 0.778 227 E CB 0.989 30.704 29.700 0.025 0.000 1.220 227 E HN 0.079 nan 8.360 nan 0.000 0.431 228 E N 1.708 121.940 120.200 0.054 0.000 2.360 228 E HA 0.258 5.322 4.350 1.190 0.000 0.269 228 E C -0.026 176.615 176.600 0.069 0.000 1.022 228 E CA -0.095 56.315 56.400 0.018 0.000 0.887 228 E CB 1.332 31.019 29.700 -0.023 0.000 0.990 228 E HN 0.386 nan 8.360 nan 0.000 0.426 229 V N -1.721 118.212 119.914 0.032 0.000 3.130 229 V HA 0.901 5.735 4.120 1.190 0.000 0.310 229 V C -0.510 175.589 176.094 0.009 0.000 1.158 229 V CA -1.266 61.074 62.300 0.066 0.000 1.029 229 V CB 1.911 33.786 31.823 0.086 0.000 1.057 229 V HN 0.646 nan 8.190 nan 0.000 0.436 230 A N 1.483 124.346 122.820 0.072 0.000 2.312 230 A HA 0.887 5.921 4.320 1.190 0.000 0.326 230 A C -0.584 176.992 177.584 -0.014 0.000 1.172 230 A CA -0.652 51.439 52.037 0.091 0.000 0.821 230 A CB 1.338 20.457 19.000 0.198 0.000 1.166 230 A HN 1.462 nan 8.150 nan 0.000 0.493 231 V N 2.323 122.211 119.914 -0.044 0.000 2.588 231 V HA 0.439 5.273 4.120 1.190 0.000 0.304 231 V C -0.093 175.947 176.094 -0.090 0.000 1.042 231 V CA -0.722 61.475 62.300 -0.173 0.000 0.877 231 V CB 1.766 33.283 31.823 -0.510 0.000 0.996 231 V HN 0.921 nan 8.190 nan 0.000 0.425 232 K N 4.791 125.166 120.400 -0.042 0.000 2.265 232 K HA 0.692 5.725 4.320 1.190 0.000 0.267 232 K C -1.316 175.269 176.600 -0.024 0.000 0.994 232 K CA -0.525 55.759 56.287 -0.005 0.000 0.860 232 K CB 1.194 33.761 32.500 0.113 0.000 1.099 232 K HN 0.645 nan 8.250 nan 0.000 0.448 233 I N 5.018 125.503 120.570 -0.142 0.000 2.404 233 I HA 0.367 5.251 4.170 1.190 0.000 0.293 233 I C -0.885 175.200 176.117 -0.054 0.000 0.992 233 I CA -0.859 60.402 61.300 -0.066 0.000 1.149 233 I CB 0.993 38.902 38.000 -0.151 0.000 1.315 233 I HN 0.476 nan 8.210 nan 0.000 0.446 234 F N 2.972 123.024 119.950 0.170 0.000 2.561 234 F HA 0.447 5.688 4.527 1.190 0.000 0.321 234 F C 0.676 176.548 175.800 0.120 0.000 1.065 234 F CA -0.699 57.402 58.000 0.168 0.000 0.934 234 F CB 1.930 41.047 39.000 0.195 0.000 1.215 234 F HN 0.415 nan 8.300 nan 0.000 0.471 235 S N -0.173 115.701 115.700 0.290 0.000 2.645 235 S HA 0.193 5.376 4.470 1.190 0.000 0.266 235 S C 1.213 175.892 174.600 0.132 0.000 1.258 235 S CA -0.025 58.285 58.200 0.184 0.000 0.990 235 S CB 1.151 64.415 63.200 0.107 0.000 0.967 235 S HN 0.772 nan 8.310 nan 0.000 0.556 236 S N 1.130 116.879 115.700 0.082 0.000 2.383 236 S HA -0.255 4.928 4.470 1.190 0.000 0.229 236 S C 1.802 176.422 174.600 0.033 0.000 1.030 236 S CA 1.135 59.353 58.200 0.030 0.000 1.002 236 S CB -0.851 62.370 63.200 0.034 0.000 0.829 236 S HN 0.925 nan 8.310 nan 0.000 0.467 237 R N 1.371 121.901 120.500 0.051 0.000 2.307 237 R HA 0.186 5.240 4.340 1.190 0.000 0.199 237 R C 0.950 177.294 176.300 0.072 0.000 1.000 237 R CA 1.021 57.151 56.100 0.051 0.000 1.023 237 R CB -0.447 29.882 30.300 0.048 0.000 0.908 237 R HN 0.470 nan 8.270 nan 0.000 0.473 238 E N 1.139 121.409 120.200 0.117 0.000 2.437 238 E HA -0.012 5.052 4.350 1.190 0.000 0.195 238 E C 0.637 177.299 176.600 0.102 0.000 1.029 238 E CA -0.210 56.278 56.400 0.145 0.000 0.948 238 E CB 0.512 30.430 29.700 0.363 0.000 1.082 238 E HN 0.433 nan 8.360 nan 0.000 0.456 239 E N 0.980 121.222 120.200 0.071 0.000 2.118 239 E HA -0.225 4.839 4.350 1.190 0.000 0.195 239 E C 1.927 178.640 176.600 0.187 0.000 0.992 239 E CA 0.903 57.380 56.400 0.129 0.000 0.804 239 E CB 0.285 30.029 29.700 0.073 0.000 0.741 239 E HN -0.007 nan 8.360 nan 0.000 0.458 240 R N -0.254 120.277 120.500 0.052 0.000 2.091 240 R HA -0.071 4.982 4.340 1.190 0.000 0.238 240 R C 2.690 178.977 176.300 -0.022 0.000 1.136 240 R CA 1.417 57.527 56.100 0.017 0.000 0.959 240 R CB -1.087 29.186 30.300 -0.045 0.000 0.856 240 R HN 0.306 nan 8.270 nan 0.000 0.437 241 S N -0.618 114.988 115.700 -0.157 0.000 2.371 241 S HA -0.135 5.049 4.470 1.190 0.000 0.224 241 S C 1.497 175.960 174.600 -0.229 0.000 1.029 241 S CA 1.175 59.236 58.200 -0.233 0.000 0.978 241 S CB -0.455 62.428 63.200 -0.528 0.000 0.833 241 S HN 0.734 nan 8.310 nan 0.000 0.466 242 W N 1.918 122.814 121.300 -0.673 0.000 2.333 242 W HA -0.183 5.190 4.660 1.187 0.000 0.316 242 W C 1.851 178.153 176.519 -0.362 0.000 1.215 242 W CA 1.215 57.943 57.345 -1.029 0.000 1.278 242 W CB -0.722 28.180 29.460 -0.929 0.000 1.154 242 W HN 0.248 nan 8.180 nan 0.000 0.486 243 F N 1.737 121.475 119.950 -0.354 0.000 2.134 243 F HA -0.177 5.065 4.527 1.191 0.000 0.299 243 F C 2.595 178.147 175.800 -0.414 0.000 1.097 243 F CA 2.515 60.183 58.000 -0.553 0.000 1.264 243 F CB -0.715 38.188 39.000 -0.162 0.000 1.001 243 F HN -0.146 nan 8.300 nan 0.000 0.479 244 R N 0.981 121.392 120.500 -0.148 0.000 2.073 244 R HA -0.190 4.863 4.340 1.190 0.000 0.234 244 R C 2.222 178.352 176.300 -0.283 0.000 1.134 244 R CA 2.164 58.159 56.100 -0.174 0.000 0.952 244 R CB -0.938 29.328 30.300 -0.057 0.000 0.850 244 R HN 0.504 nan 8.270 nan 0.000 0.433 245 E N -0.613 119.446 120.200 -0.236 0.000 2.077 245 E HA -0.153 4.911 4.350 1.190 0.000 0.193 245 E C 1.760 178.209 176.600 -0.251 0.000 0.989 245 E CA 1.288 57.600 56.400 -0.146 0.000 0.800 245 E CB -0.243 29.499 29.700 0.071 0.000 0.746 245 E HN 0.426 nan 8.360 nan 0.000 0.452 246 A N 1.142 123.671 122.820 -0.485 0.000 1.917 246 A HA -0.306 4.728 4.320 1.190 0.000 0.219 246 A C 2.108 179.300 177.584 -0.653 0.000 1.182 246 A CA 1.964 53.625 52.037 -0.626 0.000 0.633 246 A CB -0.743 17.707 19.000 -0.917 0.000 0.819 246 A HN 0.500 nan 8.150 nan 0.000 0.448 247 E N -0.468 119.297 120.200 -0.725 0.000 2.051 247 E HA -0.183 4.881 4.350 1.190 0.000 0.192 247 E C 1.875 178.230 176.600 -0.408 0.000 0.991 247 E CA 1.385 57.423 56.400 -0.602 0.000 0.799 247 E CB -0.160 29.173 29.700 -0.610 0.000 0.748 247 E HN 0.475 nan 8.360 nan 0.000 0.449 248 I N 0.545 120.886 120.570 -0.381 0.000 2.163 248 I HA -0.265 4.619 4.170 1.190 0.000 0.243 248 I C 2.137 178.012 176.117 -0.405 0.000 1.085 248 I CA 1.475 62.559 61.300 -0.360 0.000 1.347 248 I CB -1.363 36.401 38.000 -0.392 0.000 1.044 248 I HN 0.254 nan 8.210 nan 0.000 0.408 249 Y N 1.116 121.119 120.300 -0.495 0.000 2.421 249 Y HA -0.143 5.119 4.550 1.188 0.000 0.292 249 Y C 2.479 178.053 175.900 -0.543 0.000 1.136 249 Y CA 1.011 58.736 58.100 -0.625 0.000 1.255 249 Y CB -0.356 37.337 38.460 -1.277 0.000 0.991 249 Y HN 0.340 nan 8.280 nan 0.000 0.552 250 Q N -0.757 118.833 119.800 -0.351 0.000 2.360 250 Q HA 0.050 5.104 4.340 1.190 0.000 0.202 250 Q C 0.255 176.188 176.000 -0.112 0.000 0.915 250 Q CA 0.038 55.732 55.803 -0.182 0.000 0.943 250 Q CB 0.163 28.789 28.738 -0.186 0.000 1.064 250 Q HN 0.173 nan 8.270 nan 0.000 0.511 251 T N 2.026 116.499 114.554 -0.134 0.000 2.905 251 T HA 0.039 5.103 4.350 1.190 0.000 0.299 251 T C 0.481 175.160 174.700 -0.034 0.000 1.024 251 T CA -0.219 61.825 62.100 -0.094 0.000 1.151 251 T CB 0.431 69.233 68.868 -0.110 0.000 0.987 251 T HN 0.156 nan 8.240 nan 0.000 0.535 252 V N 3.671 123.570 119.914 -0.024 0.000 2.788 252 V HA 0.069 4.903 4.120 1.190 0.000 0.307 252 V C 1.110 177.222 176.094 0.030 0.000 1.069 252 V CA -0.809 61.496 62.300 0.008 0.000 1.173 252 V CB -0.362 31.461 31.823 0.000 0.000 0.925 252 V HN 0.948 nan 8.190 nan 0.000 0.492 253 M N 0.646 120.287 119.600 0.069 0.000 2.856 253 M HA -0.209 4.984 4.480 1.190 0.000 0.189 253 M C 0.512 176.944 176.300 0.220 0.000 0.612 253 M CA 1.208 56.581 55.300 0.122 0.000 0.673 253 M CB -2.588 30.067 32.600 0.091 0.000 2.440 253 M HN 0.884 nan 8.290 nan 0.000 0.437 254 L N 0.789 122.117 121.223 0.175 0.000 2.156 254 L HA 0.087 5.140 4.340 1.190 0.000 0.208 254 L C 1.436 178.495 176.870 0.315 0.000 1.095 254 L CA 1.576 56.553 54.840 0.229 0.000 0.770 254 L CB -0.110 42.010 42.059 0.102 0.000 0.914 254 L HN 0.284 nan 8.230 nan 0.000 0.439 255 R N 0.487 121.122 120.500 0.223 0.000 2.538 255 R HA 0.099 5.153 4.340 1.190 0.000 0.282 255 R C -0.430 175.925 176.300 0.091 0.000 1.009 255 R CA 0.414 56.617 56.100 0.172 0.000 1.063 255 R CB -0.099 30.281 30.300 0.134 0.000 0.945 255 R HN 0.308 nan 8.270 nan 0.000 0.414 256 H N 1.237 120.268 119.070 -0.066 0.000 3.094 256 H HA -0.015 5.253 4.556 1.187 0.000 0.346 256 H C 0.224 175.511 175.328 -0.068 0.000 1.238 256 H CA -0.348 55.575 56.048 -0.209 0.000 1.209 256 H CB 1.508 30.988 29.762 -0.469 0.000 1.911 256 H HN 0.811 nan 8.280 nan 0.000 0.540 257 E N 1.808 121.805 120.200 -0.339 0.000 2.267 257 E HA -0.160 4.904 4.350 1.190 0.000 0.197 257 E C -0.200 176.435 176.600 0.058 0.000 0.998 257 E CA 1.570 57.903 56.400 -0.111 0.000 0.830 257 E CB -0.073 29.523 29.700 -0.174 0.000 0.751 257 E HN 0.482 nan 8.360 nan 0.000 0.491 258 N N 0.333 119.201 118.700 0.280 0.000 2.273 258 N HA 0.300 5.754 4.740 1.190 0.000 0.231 258 N C -0.893 174.722 175.510 0.176 0.000 1.134 258 N CA -0.176 52.999 53.050 0.208 0.000 0.856 258 N CB 0.707 39.315 38.487 0.203 0.000 1.068 258 N HN 0.099 nan 8.380 nan 0.000 0.510 259 I N 0.956 121.649 120.570 0.206 0.000 2.545 259 I HA 0.212 5.096 4.170 1.190 0.000 0.292 259 I C -0.529 175.737 176.117 0.248 0.000 1.040 259 I CA -1.290 60.135 61.300 0.208 0.000 1.068 259 I CB 2.046 40.177 38.000 0.218 0.000 1.251 259 I HN -0.044 nan 8.210 nan 0.000 0.424 260 L N 5.448 126.851 121.223 0.299 0.000 2.640 260 L HA 0.138 5.192 4.340 1.190 0.000 0.280 260 L C 0.738 177.798 176.870 0.317 0.000 1.229 260 L CA 0.550 55.582 54.840 0.320 0.000 0.919 260 L CB 0.156 42.419 42.059 0.340 0.000 1.168 260 L HN 0.707 nan 8.230 nan 0.000 0.496 261 G N 5.390 114.334 108.800 0.240 0.000 2.367 261 G HA2 0.189 4.863 3.960 1.190 0.000 0.280 261 G HA3 0.189 4.863 3.960 1.190 0.000 0.280 261 G C -0.701 174.280 174.900 0.135 0.000 1.175 261 G CA -0.430 44.786 45.100 0.193 0.000 1.001 261 G HN 0.608 nan 8.290 nan 0.000 0.437 262 F N 3.507 123.451 119.950 -0.011 0.000 2.404 262 F HA 0.514 5.753 4.527 1.187 0.000 0.345 262 F C 0.937 176.704 175.800 -0.055 0.000 1.110 262 F CA -1.052 56.863 58.000 -0.142 0.000 1.130 262 F CB 1.038 39.943 39.000 -0.157 0.000 1.129 262 F HN 0.336 nan 8.300 nan 0.000 0.500 263 I N 3.474 123.592 120.570 -0.754 0.000 2.726 263 I HA 0.367 5.250 4.170 1.190 0.000 0.243 263 I C 0.467 176.158 176.117 -0.711 0.000 1.082 263 I CA 0.376 61.360 61.300 -0.527 0.000 1.447 263 I CB -0.014 37.741 38.000 -0.409 0.000 1.250 263 I HN 0.647 nan 8.210 nan 0.000 0.453 264 A N 0.157 122.319 122.820 -1.096 0.000 2.597 264 A HA 0.796 5.830 4.320 1.190 0.000 0.292 264 A C -1.543 175.850 177.584 -0.319 0.000 1.057 264 A CA -0.315 51.387 52.037 -0.559 0.000 0.674 264 A CB 0.802 19.628 19.000 -0.290 0.000 1.278 264 A HN 0.142 nan 8.150 nan 0.000 0.416 265 A N 0.687 123.572 122.820 0.107 0.000 2.324 265 A HA 0.848 5.882 4.320 1.190 0.000 0.330 265 A C -0.614 177.153 177.584 0.304 0.000 1.165 265 A CA -0.159 52.047 52.037 0.283 0.000 0.813 265 A CB 1.100 20.186 19.000 0.143 0.000 1.197 265 A HN 0.988 nan 8.150 nan 0.000 0.484 266 D N -0.653 120.019 120.400 0.453 0.000 2.713 266 D HA 0.432 5.786 4.640 1.190 0.000 0.306 266 D C -1.303 175.099 176.300 0.169 0.000 1.299 266 D CA -0.219 53.925 54.000 0.241 0.000 0.823 266 D CB 1.290 42.114 40.800 0.039 0.000 1.353 266 D HN 0.745 nan 8.370 nan 0.000 0.447 267 N N -0.456 118.205 118.700 -0.064 0.000 2.405 267 N HA 0.590 6.044 4.740 1.190 0.000 0.285 267 N C -1.475 173.803 175.510 -0.387 0.000 1.262 267 N CA -0.799 52.120 53.050 -0.219 0.000 0.773 267 N CB 2.401 40.765 38.487 -0.206 0.000 1.490 267 N HN 0.239 nan 8.380 nan 0.000 0.486 268 K N 0.135 120.259 120.400 -0.460 0.000 2.482 268 K HA 0.265 5.299 4.320 1.190 0.000 0.251 268 K C -2.037 174.363 176.600 -0.333 0.000 0.936 268 K CA -0.665 55.315 56.287 -0.513 0.000 0.791 268 K CB 1.391 33.355 32.500 -0.894 0.000 1.213 268 K HN 0.690 nan 8.250 nan 0.000 0.428 269 D N 2.720 122.948 120.400 -0.287 0.000 2.381 269 D HA 0.112 5.466 4.640 1.190 0.000 0.235 269 D C 0.267 176.395 176.300 -0.287 0.000 1.068 269 D CA -0.428 53.422 54.000 -0.251 0.000 0.832 269 D CB 1.120 41.816 40.800 -0.173 0.000 1.101 269 D HN 0.642 nan 8.370 nan 0.000 0.515 270 N N 3.067 121.530 118.700 -0.395 0.000 2.461 270 N HA 0.104 5.558 4.740 1.190 0.000 0.188 270 N C 1.335 176.674 175.510 -0.286 0.000 1.134 270 N CA 0.609 53.425 53.050 -0.391 0.000 0.878 270 N CB 0.371 38.503 38.487 -0.593 0.000 0.972 270 N HN 0.570 nan 8.380 nan 0.000 0.456 271 G N -1.971 106.694 108.800 -0.225 0.000 2.213 271 G HA2 -0.274 4.400 3.960 1.190 0.000 0.226 271 G HA3 -0.274 4.400 3.960 1.190 0.000 0.226 271 G C 0.869 175.716 174.900 -0.088 0.000 0.992 271 G CA 0.578 45.598 45.100 -0.133 0.000 0.632 271 G HN 0.424 nan 8.290 nan 0.000 0.511 272 T N -1.400 113.082 114.554 -0.119 0.000 3.138 272 T HA 0.407 5.471 4.350 1.190 0.000 0.245 272 T C 0.511 175.331 174.700 0.200 0.000 0.982 272 T CA 1.153 63.291 62.100 0.062 0.000 1.134 272 T CB 0.430 69.410 68.868 0.185 0.000 1.032 272 T HN 1.028 nan 8.240 nan 0.000 0.442 273 W N 0.871 122.161 121.300 -0.016 0.000 3.029 273 W HA 0.757 6.129 4.660 1.188 0.000 0.339 273 W C -1.462 175.040 176.519 -0.029 0.000 1.198 273 W CA -0.997 56.339 57.345 -0.016 0.000 1.148 273 W CB 0.544 30.004 29.460 -0.001 0.000 1.451 273 W HN -0.335 nan 8.180 nan 0.000 0.564 274 T N 2.776 117.436 114.554 0.177 0.000 2.799 274 T HA 0.336 5.400 4.350 1.190 0.000 0.286 274 T C -0.509 174.294 174.700 0.172 0.000 0.973 274 T CA -0.482 61.642 62.100 0.039 0.000 1.035 274 T CB 1.053 69.914 68.868 -0.012 0.000 0.932 274 T HN 0.418 nan 8.240 nan 0.000 0.469 275 Q N 2.077 121.932 119.800 0.090 0.000 2.274 275 Q HA 0.553 5.606 4.340 1.190 0.000 0.260 275 Q C -0.812 175.260 176.000 0.120 0.000 0.974 275 Q CA -0.734 55.208 55.803 0.232 0.000 0.876 275 Q CB 1.874 30.864 28.738 0.420 0.000 1.297 275 Q HN 0.514 nan 8.270 nan 0.000 0.446 276 L N 1.992 123.266 121.223 0.084 0.000 2.272 276 L HA 0.450 5.504 4.340 1.190 0.000 0.289 276 L C -1.072 175.982 176.870 0.307 0.000 1.032 276 L CA -0.615 54.047 54.840 -0.297 0.000 0.810 276 L CB 0.571 41.949 42.059 -1.135 0.000 1.205 276 L HN 0.463 nan 8.230 nan 0.000 0.422 277 W N 4.322 125.711 121.300 0.148 0.000 2.606 277 W HA 0.665 6.042 4.660 1.196 0.000 0.332 277 W C -0.622 176.226 176.519 0.548 0.000 1.052 277 W CA -0.594 56.951 57.345 0.334 0.000 1.223 277 W CB 1.395 30.927 29.460 0.120 0.000 1.383 277 W HN 0.197 nan 8.180 nan 0.000 0.524 278 L N 3.344 124.924 121.223 0.596 0.000 2.346 278 L HA 0.765 5.819 4.340 1.190 0.000 0.274 278 L C -0.564 176.367 176.870 0.101 0.000 1.007 278 L CA -1.331 53.730 54.840 0.369 0.000 0.818 278 L CB 1.577 43.905 42.059 0.449 0.000 1.284 278 L HN -0.053 nan 8.230 nan 0.000 0.424 279 V N 1.101 120.922 119.914 -0.156 0.000 2.656 279 V HA 0.717 5.551 4.120 1.190 0.000 0.307 279 V C -0.207 175.642 176.094 -0.409 0.000 1.051 279 V CA -0.404 61.744 62.300 -0.253 0.000 0.893 279 V CB 1.859 33.493 31.823 -0.315 0.000 0.999 279 V HN 0.951 nan 8.190 nan 0.000 0.426 280 S N 1.615 117.180 115.700 -0.225 0.000 2.720 280 S HA 0.599 5.783 4.470 1.190 0.000 0.287 280 S C -1.154 173.405 174.600 -0.068 0.000 1.168 280 S CA -1.029 57.067 58.200 -0.173 0.000 0.832 280 S CB 1.807 64.945 63.200 -0.102 0.000 1.166 280 S HN 0.543 nan 8.310 nan 0.000 0.493 281 D N 0.803 121.175 120.400 -0.045 0.000 2.443 281 D HA 0.166 5.520 4.640 1.190 0.000 0.234 281 D C -0.850 175.371 176.300 -0.132 0.000 1.172 281 D CA 0.723 54.670 54.000 -0.087 0.000 0.878 281 D CB -0.045 40.673 40.800 -0.138 0.000 1.204 281 D HN 0.541 nan 8.370 nan 0.000 0.453 282 Y N 1.730 121.847 120.300 -0.305 0.000 2.341 282 Y HA 0.229 5.541 4.550 1.270 0.000 0.337 282 Y C -0.563 175.083 175.900 -0.424 0.000 1.014 282 Y CA -0.599 57.349 58.100 -0.253 0.000 1.111 282 Y CB 0.911 39.312 38.460 -0.099 0.000 1.194 282 Y HN 0.299 nan 8.280 nan 0.000 0.462 283 H N 5.790 124.444 119.070 -0.693 0.000 2.638 283 H HA 0.149 5.397 4.556 1.153 0.000 0.317 283 H C 0.616 175.481 175.328 -0.771 0.000 1.006 283 H CA -0.292 55.434 56.048 -0.536 0.000 1.222 283 H CB 1.753 31.381 29.762 -0.223 0.000 1.419 283 H HN 0.937 nan 8.280 nan 0.000 0.489 284 E N 2.303 122.203 120.200 -0.501 0.000 2.118 284 E HA -0.199 4.865 4.350 1.190 0.000 0.195 284 E C 0.832 177.373 176.600 -0.098 0.000 0.992 284 E CA 1.005 57.233 56.400 -0.287 0.000 0.804 284 E CB 0.284 29.900 29.700 -0.140 0.000 0.741 284 E HN 0.538 nan 8.360 nan 0.000 0.458 285 H N -0.437 118.645 119.070 0.019 0.000 2.524 285 H HA 0.065 4.701 4.556 0.132 0.000 0.282 285 H C 1.355 176.747 175.328 0.105 0.000 1.016 285 H CA 0.956 57.081 56.048 0.127 0.000 1.270 285 H CB -0.045 29.828 29.762 0.186 0.000 1.394 285 H HN 0.363 nan 8.280 nan 0.000 0.568 286 G N 0.227 109.106 108.800 0.132 0.000 2.525 286 G HA2 -0.301 4.373 3.960 1.190 0.000 0.248 286 G HA3 -0.301 4.373 3.960 1.190 0.000 0.248 286 G C 0.244 175.214 174.900 0.116 0.000 1.238 286 G CA 0.369 45.530 45.100 0.101 0.000 0.926 286 G HN 0.655 nan 8.290 nan 0.000 0.574 287 S N -0.474 115.303 115.700 0.128 0.000 2.614 287 S HA 0.509 5.693 4.470 1.190 0.000 0.265 287 S C 1.510 176.201 174.600 0.151 0.000 1.303 287 S CA 0.380 58.659 58.200 0.130 0.000 1.000 287 S CB 1.623 64.914 63.200 0.151 0.000 0.935 287 S HN 1.894 nan 8.310 nan 0.000 0.551 288 L N 1.424 122.723 121.223 0.127 0.000 2.079 288 L HA 0.041 5.095 4.340 1.190 0.000 0.210 288 L C 1.952 178.930 176.870 0.180 0.000 1.081 288 L CA 1.757 56.677 54.840 0.134 0.000 0.752 288 L CB -1.240 40.884 42.059 0.109 0.000 0.896 288 L HN 0.867 nan 8.230 nan 0.000 0.433 289 F N 0.481 120.460 119.950 0.047 0.000 2.069 289 F HA -0.281 4.954 4.527 1.179 0.000 0.298 289 F C 2.188 177.881 175.800 -0.179 0.000 1.113 289 F CA 2.227 60.196 58.000 -0.052 0.000 1.214 289 F CB -0.399 38.599 39.000 -0.004 0.000 0.978 289 F HN 0.217 nan 8.300 nan 0.000 0.474 290 D N -0.742 119.695 120.400 0.060 0.000 2.097 290 D HA -0.250 5.104 4.640 1.190 0.000 0.195 290 D C 2.046 178.238 176.300 -0.179 0.000 0.989 290 D CA 1.732 55.681 54.000 -0.085 0.000 0.827 290 D CB -0.930 39.919 40.800 0.083 0.000 0.966 290 D HN 0.433 nan 8.370 nan 0.000 0.456 291 Y N 1.556 121.773 120.300 -0.139 0.000 2.128 291 Y HA -0.173 5.025 4.550 1.081 0.000 0.284 291 Y C 2.337 178.143 175.900 -0.156 0.000 1.154 291 Y CA 1.371 59.419 58.100 -0.086 0.000 1.149 291 Y CB -0.327 38.128 38.460 -0.008 0.000 0.976 291 Y HN -0.104 nan 8.280 nan 0.000 0.505 292 L N -0.007 121.184 121.223 -0.052 0.000 2.217 292 L HA -0.202 4.852 4.340 1.190 0.000 0.211 292 L C 2.141 178.813 176.870 -0.330 0.000 1.107 292 L CA 0.894 55.668 54.840 -0.111 0.000 0.783 292 L CB -0.553 41.548 42.059 0.071 0.000 0.919 292 L HN 0.334 nan 8.230 nan 0.000 0.442 293 N N 0.257 118.569 118.700 -0.647 0.000 2.216 293 N HA -0.115 5.339 4.740 1.190 0.000 0.183 293 N C 1.931 177.161 175.510 -0.467 0.000 1.017 293 N CA 1.047 53.724 53.050 -0.623 0.000 0.861 293 N CB 0.058 38.067 38.487 -0.798 0.000 0.986 293 N HN 0.386 nan 8.380 nan 0.000 0.428 294 R N -0.592 119.537 120.500 -0.617 0.000 2.093 294 R HA 0.012 5.066 4.340 1.190 0.000 0.224 294 R C 0.116 175.894 176.300 -0.869 0.000 1.101 294 R CA 0.930 56.512 56.100 -0.863 0.000 0.979 294 R CB 0.120 29.591 30.300 -1.381 0.000 0.877 294 R HN 0.182 nan 8.270 nan 0.000 0.441 295 Y N -0.628 119.427 120.300 -0.408 0.000 2.570 295 Y HA 0.254 5.476 4.550 1.119 0.000 0.345 295 Y C 0.493 176.185 175.900 -0.347 0.000 1.014 295 Y CA -1.497 56.349 58.100 -0.423 0.000 1.063 295 Y CB 1.314 39.371 38.460 -0.671 0.000 1.272 295 Y HN -0.121 nan 8.280 nan 0.000 0.477 296 T N -0.817 113.643 114.554 -0.156 0.000 2.912 296 T HA 0.772 5.836 4.350 1.190 0.000 0.280 296 T C -0.336 174.273 174.700 -0.151 0.000 0.989 296 T CA -0.674 61.281 62.100 -0.242 0.000 0.995 296 T CB 1.260 69.845 68.868 -0.472 0.000 1.077 296 T HN 0.755 nan 8.240 nan 0.000 0.531 297 V N -1.468 118.367 119.914 -0.131 0.000 3.001 297 V HA 0.849 5.683 4.120 1.190 0.000 0.314 297 V C 0.409 176.443 176.094 -0.100 0.000 1.099 297 V CA -0.857 61.391 62.300 -0.086 0.000 0.989 297 V CB 1.168 32.968 31.823 -0.038 0.000 1.040 297 V HN 1.287 nan 8.190 nan 0.000 0.434 298 T N -0.573 113.930 114.554 -0.086 0.000 2.788 298 T HA 0.386 5.450 4.350 1.190 0.000 0.280 298 T C 1.157 175.799 174.700 -0.097 0.000 0.984 298 T CA 0.222 62.273 62.100 -0.082 0.000 0.972 298 T CB 1.257 70.083 68.868 -0.070 0.000 1.039 298 T HN 0.653 nan 8.240 nan 0.000 0.530 299 V N 0.738 120.595 119.914 -0.095 0.000 2.287 299 V HA -0.159 4.674 4.120 1.190 0.000 0.248 299 V C 2.867 178.894 176.094 -0.111 0.000 1.053 299 V CA 2.409 64.641 62.300 -0.113 0.000 1.027 299 V CB -1.040 30.726 31.823 -0.096 0.000 0.646 299 V HN 1.051 nan 8.190 nan 0.000 0.447 300 E N 0.106 120.252 120.200 -0.089 0.000 2.058 300 E HA -0.207 4.857 4.350 1.190 0.000 0.194 300 E C 2.284 178.828 176.600 -0.093 0.000 0.997 300 E CA 1.485 57.834 56.400 -0.084 0.000 0.801 300 E CB -0.495 29.165 29.700 -0.066 0.000 0.746 300 E HN 0.588 nan 8.360 nan 0.000 0.450 301 G N 1.380 110.127 108.800 -0.088 0.000 2.440 301 G HA2 -0.331 4.343 3.960 1.190 0.000 0.218 301 G HA3 -0.331 4.343 3.960 1.190 0.000 0.218 301 G C 1.566 176.402 174.900 -0.107 0.000 1.154 301 G CA 1.022 46.072 45.100 -0.083 0.000 0.767 301 G HN 0.343 nan 8.290 nan 0.000 0.552 302 M N 0.015 119.537 119.600 -0.131 0.000 2.080 302 M HA -0.017 5.177 4.480 1.190 0.000 0.260 302 M C 2.469 178.636 176.300 -0.220 0.000 1.068 302 M CA 1.578 56.768 55.300 -0.183 0.000 1.109 302 M CB -0.242 32.225 32.600 -0.222 0.000 1.342 302 M HN 0.242 nan 8.290 nan 0.000 0.405 303 I N 0.205 120.661 120.570 -0.191 0.000 2.226 303 I HA -0.302 4.582 4.170 1.190 0.000 0.245 303 I C 2.378 178.396 176.117 -0.164 0.000 1.100 303 I CA 1.279 62.466 61.300 -0.188 0.000 1.374 303 I CB -0.499 37.417 38.000 -0.140 0.000 1.057 303 I HN 0.327 nan 8.210 nan 0.000 0.413 304 K N 0.738 121.059 120.400 -0.133 0.000 2.032 304 K HA -0.160 4.874 4.320 1.190 0.000 0.209 304 K C 2.138 178.661 176.600 -0.129 0.000 1.048 304 K CA 1.371 57.590 56.287 -0.114 0.000 0.927 304 K CB -0.295 32.145 32.500 -0.101 0.000 0.712 304 K HN 0.305 nan 8.250 nan 0.000 0.441 305 L N 0.414 121.544 121.223 -0.155 0.000 2.027 305 L HA -0.176 4.878 4.340 1.190 0.000 0.206 305 L C 2.636 179.411 176.870 -0.159 0.000 1.074 305 L CA 1.220 55.967 54.840 -0.155 0.000 0.745 305 L CB -0.566 41.402 42.059 -0.151 0.000 0.898 305 L HN 0.182 nan 8.230 nan 0.000 0.433 306 A N -0.083 122.565 122.820 -0.287 0.000 1.873 306 A HA -0.195 4.838 4.320 1.190 0.000 0.215 306 A C 2.188 179.651 177.584 -0.202 0.000 1.186 306 A CA 1.547 53.276 52.037 -0.514 0.000 0.616 306 A CB -0.723 17.669 19.000 -1.012 0.000 0.823 306 A HN 0.303 nan 8.150 nan 0.000 0.442 307 L N 1.057 122.191 121.223 -0.149 0.000 2.017 307 L HA -0.151 4.903 4.340 1.190 0.000 0.208 307 L C 2.709 179.588 176.870 0.014 0.000 1.073 307 L CA 2.981 57.800 54.840 -0.036 0.000 0.745 307 L CB -0.855 41.174 42.059 -0.049 0.000 0.894 307 L HN 0.502 nan 8.230 nan 0.000 0.432 308 S N -2.481 113.212 115.700 -0.011 0.000 2.382 308 S HA -0.187 4.997 4.470 1.190 0.000 0.228 308 S C 1.864 176.489 174.600 0.041 0.000 1.027 308 S CA 1.526 59.735 58.200 0.015 0.000 0.991 308 S CB -1.301 61.885 63.200 -0.024 0.000 0.823 308 S HN 0.543 nan 8.310 nan 0.000 0.469 309 T N 2.809 117.395 114.554 0.053 0.000 2.708 309 T HA 0.060 5.124 4.350 1.190 0.000 0.266 309 T C 2.251 177.005 174.700 0.090 0.000 1.037 309 T CA 1.487 63.642 62.100 0.092 0.000 1.146 309 T CB -0.878 68.100 68.868 0.184 0.000 0.865 309 T HN 0.635 nan 8.240 nan 0.000 0.435 310 A N 0.909 123.822 122.820 0.155 0.000 1.902 310 A HA -0.091 4.942 4.320 1.190 0.000 0.217 310 A C 2.570 180.167 177.584 0.022 0.000 1.181 310 A CA 2.102 54.200 52.037 0.101 0.000 0.623 310 A CB -1.036 18.082 19.000 0.195 0.000 0.818 310 A HN 0.446 nan 8.150 nan 0.000 0.443 311 S N -0.672 115.053 115.700 0.043 0.000 2.368 311 S HA -0.026 5.158 4.470 1.190 0.000 0.225 311 S C 2.051 176.591 174.600 -0.100 0.000 1.030 311 S CA 1.696 59.915 58.200 0.032 0.000 0.999 311 S CB -0.692 62.588 63.200 0.132 0.000 0.844 311 S HN 0.696 nan 8.310 nan 0.000 0.459 312 G N 1.512 110.271 108.800 -0.067 0.000 2.446 312 G HA2 -0.170 4.503 3.960 1.190 0.000 0.217 312 G HA3 -0.170 4.503 3.960 1.190 0.000 0.217 312 G C 1.386 176.211 174.900 -0.125 0.000 1.168 312 G CA 1.123 46.148 45.100 -0.124 0.000 0.771 312 G HN 0.501 nan 8.290 nan 0.000 0.551 313 L N 1.284 122.430 121.223 -0.128 0.000 2.093 313 L HA 0.189 5.243 4.340 1.190 0.000 0.208 313 L C 3.087 179.764 176.870 -0.322 0.000 1.085 313 L CA 1.979 56.666 54.840 -0.256 0.000 0.755 313 L CB -0.632 41.236 42.059 -0.318 0.000 0.904 313 L HN 0.242 nan 8.230 nan 0.000 0.435 314 A N -1.525 121.186 122.820 -0.180 0.000 1.933 314 A HA -0.304 4.729 4.320 1.190 0.000 0.218 314 A C 2.246 179.815 177.584 -0.026 0.000 1.175 314 A CA 1.856 53.846 52.037 -0.078 0.000 0.628 314 A CB -0.960 18.030 19.000 -0.015 0.000 0.814 314 A HN 0.682 nan 8.150 nan 0.000 0.444 315 H N -0.238 118.714 119.070 -0.196 0.000 2.326 315 H HA 0.016 5.286 4.556 1.191 0.000 0.301 315 H C 1.814 177.105 175.328 -0.062 0.000 1.081 315 H CA 1.862 57.799 56.048 -0.186 0.000 1.334 315 H CB -0.266 29.203 29.762 -0.488 0.000 1.385 315 H HN 0.352 nan 8.280 nan 0.000 0.504 316 L N -0.457 120.745 121.223 -0.036 0.000 1.990 316 L HA -0.291 4.763 4.340 1.190 0.000 0.213 316 L C 2.437 179.374 176.870 0.112 0.000 1.072 316 L CA 1.996 56.846 54.840 0.017 0.000 0.755 316 L CB -0.641 41.465 42.059 0.078 0.000 0.889 316 L HN 0.549 nan 8.230 nan 0.000 0.432 317 H N -1.560 117.507 119.070 -0.004 0.000 2.456 317 H HA -0.124 5.147 4.556 1.192 0.000 0.296 317 H C 0.990 176.338 175.328 0.033 0.000 1.079 317 H CA 0.098 56.171 56.048 0.043 0.000 1.322 317 H CB 0.118 29.900 29.762 0.032 0.000 1.388 317 H HN 0.188 nan 8.280 nan 0.000 0.538 318 M N 2.061 121.713 119.600 0.087 0.000 2.146 318 M HA 0.049 5.243 4.480 1.190 0.000 0.352 318 M C -0.131 176.151 176.300 -0.031 0.000 1.343 318 M CA 0.050 55.364 55.300 0.024 0.000 1.115 318 M CB 0.701 33.297 32.600 -0.007 0.000 1.657 318 M HN -0.006 nan 8.290 nan 0.000 0.471 319 E N 4.866 125.066 120.200 0.000 0.000 2.338 319 E HA 0.314 5.378 4.350 1.190 0.000 0.272 319 E C -1.317 175.267 176.600 -0.027 0.000 1.029 319 E CA -0.165 56.220 56.400 -0.024 0.000 0.872 319 E CB 0.610 30.305 29.700 -0.008 0.000 1.015 319 E HN 0.767 nan 8.360 nan 0.000 0.417 320 I N 5.723 126.270 120.570 -0.039 0.000 2.389 320 I HA 0.187 5.070 4.170 1.190 0.000 0.288 320 I C 0.273 176.380 176.117 -0.016 0.000 0.999 320 I CA -1.110 60.180 61.300 -0.018 0.000 1.129 320 I CB 1.454 39.447 38.000 -0.011 0.000 1.288 320 I HN 0.382 nan 8.210 nan 0.000 0.444 321 V N 3.417 123.328 119.914 -0.006 0.000 3.264 321 V HA 0.980 5.813 4.120 1.190 0.000 0.304 321 V C 0.576 176.667 176.094 -0.005 0.000 1.086 321 V CA 0.303 62.597 62.300 -0.009 0.000 1.090 321 V CB 0.792 32.613 31.823 -0.003 0.000 1.112 321 V HN 1.110 nan 8.190 nan 0.000 0.472 322 G N 1.555 110.350 108.800 -0.008 0.000 2.384 322 G HA2 0.056 4.730 3.960 1.190 0.000 0.668 322 G HA3 0.056 4.730 3.960 1.190 0.000 0.668 322 G C 0.380 175.275 174.900 -0.008 0.000 1.280 322 G CA 0.443 45.541 45.100 -0.004 0.000 0.992 322 G HN 2.048 nan 8.290 nan 0.000 0.512 323 T N -2.434 112.118 114.554 -0.003 0.000 2.746 323 T HA -0.055 5.009 4.350 1.190 0.000 0.267 323 T C 1.249 175.946 174.700 -0.006 0.000 1.039 323 T CA 2.090 64.187 62.100 -0.005 0.000 1.142 323 T CB -0.107 68.761 68.868 -0.000 0.000 0.866 323 T HN 0.562 nan 8.240 nan 0.000 0.444 324 Q N 2.352 122.152 119.800 0.000 0.000 3.247 324 Q HA 0.360 5.414 4.340 1.190 0.000 0.326 324 Q C 0.357 176.353 176.000 -0.006 0.000 1.402 324 Q CA -0.146 55.658 55.803 0.002 0.000 0.994 324 Q CB 0.013 28.759 28.738 0.014 0.000 1.647 324 Q HN 0.627 nan 8.270 nan 0.000 0.523 325 G N 1.498 110.287 108.800 -0.019 0.000 2.367 325 G HA2 0.062 4.735 3.960 1.190 0.000 0.280 325 G HA3 0.062 4.735 3.960 1.190 0.000 0.280 325 G C -0.161 174.713 174.900 -0.043 0.000 1.175 325 G CA -0.276 44.805 45.100 -0.031 0.000 1.001 325 G HN 0.179 nan 8.290 nan 0.000 0.437 326 K N 4.912 125.286 120.400 -0.044 0.000 2.248 326 K HA 0.310 5.344 4.320 1.190 0.000 0.281 326 K C -2.127 174.424 176.600 -0.081 0.000 1.054 326 K CA -1.846 54.404 56.287 -0.062 0.000 0.903 326 K CB 1.545 34.005 32.500 -0.066 0.000 1.077 326 K HN 0.267 nan 8.250 nan 0.000 0.474 327 P HA 0.066 nan 4.420 nan 0.000 0.274 327 P C -0.903 176.340 177.300 -0.095 0.000 1.246 327 P CA -0.443 62.583 63.100 -0.122 0.000 0.795 327 P CB 0.788 32.392 31.700 -0.159 0.000 1.006 328 A N 2.005 124.773 122.820 -0.087 0.000 2.462 328 A HA 0.394 5.427 4.320 1.190 0.000 0.243 328 A C 0.287 177.907 177.584 0.059 0.000 1.076 328 A CA -0.031 52.018 52.037 0.020 0.000 0.773 328 A CB -0.741 18.324 19.000 0.109 0.000 1.010 328 A HN 0.457 nan 8.150 nan 0.000 0.493 329 I N 1.428 122.109 120.570 0.185 0.000 2.466 329 I HA 0.523 5.407 4.170 1.190 0.000 0.289 329 I C 0.319 176.602 176.117 0.277 0.000 1.026 329 I CA -0.375 61.044 61.300 0.198 0.000 1.078 329 I CB 2.011 40.040 38.000 0.047 0.000 1.249 329 I HN 0.696 nan 8.210 nan 0.000 0.429 330 A N 4.364 127.320 122.820 0.227 0.000 2.324 330 A HA 0.398 5.432 4.320 1.190 0.000 0.330 330 A C 0.403 178.041 177.584 0.090 0.000 1.165 330 A CA -0.403 51.678 52.037 0.074 0.000 0.813 330 A CB 0.742 19.609 19.000 -0.222 0.000 1.197 330 A HN 0.887 nan 8.150 nan 0.000 0.484 331 H N 1.546 120.663 119.070 0.079 0.000 2.329 331 H HA -0.001 5.268 4.556 1.188 0.000 0.306 331 H C 0.645 175.995 175.328 0.037 0.000 1.062 331 H CA 1.944 58.018 56.048 0.043 0.000 1.364 331 H CB 0.132 29.925 29.762 0.053 0.000 1.409 331 H HN 0.913 nan 8.280 nan 0.000 0.519 332 R N -0.653 120.021 120.500 0.290 0.000 3.840 332 R HA -0.169 4.885 4.340 1.190 0.000 0.464 332 R C -0.550 175.901 176.300 0.252 0.000 0.986 332 R CA 1.142 57.378 56.100 0.227 0.000 1.305 332 R CB -1.489 28.893 30.300 0.136 0.000 1.950 332 R HN 0.319 nan 8.270 nan 0.000 0.526 333 D N 0.043 120.695 120.400 0.419 0.000 3.118 333 D HA 0.147 5.501 4.640 1.190 0.000 0.352 333 D C -1.146 175.181 176.300 0.045 0.000 1.498 333 D CA -0.423 53.724 54.000 0.245 0.000 0.759 333 D CB 0.380 41.311 40.800 0.218 0.000 1.251 333 D HN 0.036 nan 8.370 nan 0.000 0.504 334 L N 2.206 123.329 121.223 -0.167 0.000 2.410 334 L HA 0.374 5.428 4.340 1.190 0.000 0.273 334 L C -0.020 176.621 176.870 -0.381 0.000 1.144 334 L CA 0.770 55.354 54.840 -0.427 0.000 0.863 334 L CB -0.012 41.850 42.059 -0.329 0.000 1.140 334 L HN 0.214 nan 8.230 nan 0.000 0.463 335 K N 0.805 120.948 120.400 -0.428 0.000 2.615 335 K HA 0.338 5.372 4.320 1.190 0.000 0.291 335 K C 0.368 176.841 176.600 -0.212 0.000 1.017 335 K CA -0.151 55.721 56.287 -0.691 0.000 0.882 335 K CB 0.705 32.509 32.500 -1.161 0.000 1.522 335 K HN 0.281 nan 8.250 nan 0.000 0.412 336 S N 0.165 115.874 115.700 0.015 0.000 2.419 336 S HA -0.136 5.048 4.470 1.190 0.000 0.233 336 S C 1.228 175.924 174.600 0.160 0.000 1.016 336 S CA 0.893 59.213 58.200 0.199 0.000 0.974 336 S CB -0.408 63.046 63.200 0.424 0.000 0.786 336 S HN 0.612 nan 8.310 nan 0.000 0.492 337 K N 1.047 121.487 120.400 0.066 0.000 2.439 337 K HA 0.162 5.196 4.320 1.190 0.000 0.197 337 K C 0.658 177.268 176.600 0.017 0.000 1.041 337 K CA 0.592 56.886 56.287 0.012 0.000 0.970 337 K CB -0.105 32.310 32.500 -0.142 0.000 0.773 337 K HN 0.286 nan 8.250 nan 0.000 0.479 338 N N 0.330 119.031 118.700 0.001 0.000 2.214 338 N HA 0.170 5.624 4.740 1.190 0.000 0.214 338 N C -0.524 175.019 175.510 0.055 0.000 1.132 338 N CA 0.217 53.292 53.050 0.041 0.000 0.856 338 N CB 0.701 39.209 38.487 0.035 0.000 1.020 338 N HN 0.065 nan 8.380 nan 0.000 0.509 339 I N 1.160 121.757 120.570 0.044 0.000 2.433 339 I HA 0.313 5.197 4.170 1.190 0.000 0.292 339 I C -0.388 175.753 176.117 0.040 0.000 1.001 339 I CA -0.675 60.650 61.300 0.040 0.000 1.119 339 I CB 1.927 39.944 38.000 0.030 0.000 1.289 339 I HN -0.316 nan 8.210 nan 0.000 0.438 340 L N 6.209 127.441 121.223 0.016 0.000 2.334 340 L HA 0.573 5.627 4.340 1.190 0.000 0.275 340 L C -0.545 176.252 176.870 -0.123 0.000 1.036 340 L CA -1.018 53.812 54.840 -0.017 0.000 0.807 340 L CB 1.855 43.923 42.059 0.015 0.000 1.231 340 L HN 0.247 nan 8.230 nan 0.000 0.438 341 V N 2.426 122.264 119.914 -0.127 0.000 2.370 341 V HA 0.309 5.143 4.120 1.190 0.000 0.283 341 V C 0.182 176.175 176.094 -0.168 0.000 1.023 341 V CA -0.921 61.242 62.300 -0.228 0.000 0.857 341 V CB 1.229 32.792 31.823 -0.434 0.000 0.985 341 V HN 0.665 nan 8.190 nan 0.000 0.443 342 K N 2.750 122.999 120.400 -0.250 0.000 2.102 342 K HA 0.300 5.334 4.320 1.190 0.000 0.244 342 K C 1.052 177.674 176.600 0.036 0.000 1.021 342 K CA -0.634 55.550 56.287 -0.173 0.000 0.913 342 K CB 1.204 33.578 32.500 -0.210 0.000 1.062 342 K HN 0.473 nan 8.250 nan 0.000 0.485 343 K N 1.258 121.693 120.400 0.058 0.000 2.211 343 K HA -0.176 4.858 4.320 1.190 0.000 0.204 343 K C 1.232 177.870 176.600 0.063 0.000 1.047 343 K CA 1.815 58.141 56.287 0.065 0.000 0.935 343 K CB -0.035 32.469 32.500 0.007 0.000 0.728 343 K HN 0.536 nan 8.250 nan 0.000 0.452 344 N N -0.482 118.226 118.700 0.014 0.000 2.449 344 N HA -0.001 5.452 4.740 1.190 0.000 0.191 344 N C 0.763 176.247 175.510 -0.043 0.000 1.161 344 N CA 0.971 54.014 53.050 -0.011 0.000 0.863 344 N CB 0.250 38.725 38.487 -0.019 0.000 0.980 344 N HN 0.259 nan 8.380 nan 0.000 0.458 345 G N -0.836 107.923 108.800 -0.069 0.000 2.143 345 G HA2 -0.276 4.398 3.960 1.190 0.000 0.249 345 G HA3 -0.276 4.398 3.960 1.190 0.000 0.249 345 G C 0.072 174.862 174.900 -0.183 0.000 0.981 345 G CA 0.683 45.693 45.100 -0.151 0.000 0.665 345 G HN 0.865 nan 8.290 nan 0.000 0.528 346 T N -2.519 111.943 114.554 -0.154 0.000 2.940 346 T HA 0.683 5.747 4.350 1.190 0.000 0.288 346 T C 0.420 175.019 174.700 -0.169 0.000 1.033 346 T CA -0.288 61.727 62.100 -0.141 0.000 1.033 346 T CB 2.404 71.218 68.868 -0.091 0.000 1.079 346 T HN 0.560 nan 8.240 nan 0.000 0.496 347 C N 1.641 120.862 119.300 -0.131 0.000 2.351 347 C HA 0.851 6.024 4.460 1.190 0.000 0.359 347 C C 0.801 175.743 174.990 -0.079 0.000 1.193 347 C CA -0.740 58.206 59.018 -0.120 0.000 2.270 347 C CB -0.112 27.585 27.740 -0.071 0.000 2.369 347 C HN 1.227 nan 8.230 nan 0.000 0.553 348 C N 1.303 120.557 119.300 -0.078 0.000 2.609 348 C HA 0.741 5.915 4.460 1.190 0.000 0.313 348 C C -0.653 174.368 174.990 0.052 0.000 1.175 348 C CA -0.903 58.118 59.018 0.004 0.000 1.434 348 C CB -0.696 27.050 27.740 0.010 0.000 2.005 348 C HN 0.816 nan 8.230 nan 0.000 0.471 349 I N 3.084 123.710 120.570 0.092 0.000 2.474 349 I HA 0.571 5.455 4.170 1.190 0.000 0.287 349 I C 0.834 177.075 176.117 0.206 0.000 1.048 349 I CA 0.509 61.880 61.300 0.117 0.000 1.383 349 I CB 1.127 39.187 38.000 0.100 0.000 1.412 349 I HN 1.052 nan 8.210 nan 0.000 0.531 350 A N 3.749 126.714 122.820 0.241 0.000 2.539 350 A HA 0.598 5.632 4.320 1.190 0.000 0.272 350 A C -0.341 177.446 177.584 0.339 0.000 1.286 350 A CA -0.417 51.809 52.037 0.316 0.000 0.792 350 A CB 0.806 19.970 19.000 0.273 0.000 1.355 350 A HN 0.690 nan 8.150 nan 0.000 0.472 351 D N -1.447 119.132 120.400 0.298 0.000 2.848 351 D HA -0.108 5.246 4.640 1.190 0.000 0.245 351 D C 0.039 176.331 176.300 -0.013 0.000 1.122 351 D CA 0.755 54.882 54.000 0.213 0.000 0.769 351 D CB -1.341 39.595 40.800 0.226 0.000 1.025 351 D HN 0.429 nan 8.370 nan 0.000 0.423 352 L N -0.387 120.776 121.223 -0.100 0.000 2.611 352 L HA 0.268 5.322 4.340 1.190 0.000 0.229 352 L C 2.498 179.213 176.870 -0.259 0.000 1.137 352 L CA 0.457 55.066 54.840 -0.385 0.000 0.901 352 L CB 0.061 41.741 42.059 -0.631 0.000 1.098 352 L HN 0.375 nan 8.230 nan 0.000 0.456 353 G N 0.381 109.139 108.800 -0.070 0.000 2.470 353 G HA2 -0.151 4.523 3.960 1.190 0.000 0.220 353 G HA3 -0.151 4.523 3.960 1.190 0.000 0.220 353 G C 1.397 176.288 174.900 -0.015 0.000 1.121 353 G CA 0.328 45.431 45.100 0.004 0.000 0.766 353 G HN 0.331 nan 8.290 nan 0.000 0.553 354 L N 0.641 121.837 121.223 -0.046 0.000 2.607 354 L HA 0.374 5.427 4.340 1.190 0.000 0.228 354 L C 1.692 178.503 176.870 -0.097 0.000 1.123 354 L CA -0.551 54.274 54.840 -0.025 0.000 0.890 354 L CB 0.023 42.102 42.059 0.034 0.000 1.103 354 L HN 0.203 nan 8.230 nan 0.000 0.468 355 A N 0.752 123.467 122.820 -0.175 0.000 2.448 355 A HA 0.408 5.442 4.320 1.190 0.000 0.239 355 A C -0.046 177.452 177.584 -0.143 0.000 1.080 355 A CA -0.076 51.855 52.037 -0.177 0.000 0.779 355 A CB 0.388 19.255 19.000 -0.223 0.000 1.026 355 A HN 0.086 nan 8.150 nan 0.000 0.499 356 V N -0.667 119.169 119.914 -0.129 0.000 2.735 356 V HA 0.825 5.659 4.120 1.190 0.000 0.310 356 V C -0.424 175.673 176.094 0.006 0.000 1.061 356 V CA -1.085 61.145 62.300 -0.118 0.000 0.913 356 V CB 1.649 33.298 31.823 -0.290 0.000 1.005 356 V HN 0.928 nan 8.190 nan 0.000 0.428 357 R N 2.107 122.565 120.500 -0.069 0.000 2.637 357 R HA 0.577 5.631 4.340 1.190 0.000 0.291 357 R C -1.033 175.094 176.300 -0.289 0.000 0.963 357 R CA -0.672 55.343 56.100 -0.141 0.000 0.901 357 R CB 1.990 32.207 30.300 -0.137 0.000 1.160 357 R HN 0.974 nan 8.270 nan 0.000 0.457 358 H N 1.253 119.926 119.070 -0.661 0.000 2.538 358 H HA 0.187 5.457 4.556 1.189 0.000 0.353 358 H C -1.431 173.629 175.328 -0.446 0.000 1.109 358 H CA -0.712 54.853 56.048 -0.804 0.000 1.192 358 H CB 2.152 30.835 29.762 -1.799 0.000 1.555 358 H HN 0.559 nan 8.280 nan 0.000 0.518 359 D N 2.612 122.534 120.400 -0.796 0.000 2.392 359 D HA 0.065 5.419 4.640 1.190 0.000 0.228 359 D C 1.031 176.863 176.300 -0.780 0.000 1.074 359 D CA -0.302 53.350 54.000 -0.580 0.000 0.838 359 D CB 1.417 42.013 40.800 -0.340 0.000 1.067 359 D HN 0.542 nan 8.370 nan 0.000 0.511 360 S N 3.010 118.414 115.700 -0.492 0.000 2.406 360 S HA -0.089 5.095 4.470 1.190 0.000 0.228 360 S C 2.040 176.557 174.600 -0.138 0.000 1.020 360 S CA 0.650 58.699 58.200 -0.252 0.000 0.965 360 S CB -0.236 62.944 63.200 -0.032 0.000 0.798 360 S HN 0.447 nan 8.310 nan 0.000 0.488 361 A N 2.288 125.027 122.820 -0.135 0.000 1.883 361 A HA -0.063 4.971 4.320 1.190 0.000 0.217 361 A C 2.537 180.076 177.584 -0.076 0.000 1.186 361 A CA 2.279 54.267 52.037 -0.081 0.000 0.624 361 A CB -1.550 17.405 19.000 -0.075 0.000 0.822 361 A HN 0.803 nan 8.150 nan 0.000 0.444 362 T N -4.467 110.018 114.554 -0.114 0.000 3.060 362 T HA 0.204 5.268 4.350 1.190 0.000 0.249 362 T C 0.411 175.064 174.700 -0.079 0.000 1.079 362 T CA 0.823 62.872 62.100 -0.085 0.000 1.013 362 T CB 0.004 68.819 68.868 -0.088 0.000 0.975 362 T HN 0.415 nan 8.240 nan 0.000 0.518 363 D N 2.170 122.490 120.400 -0.133 0.000 2.697 363 D HA -0.144 5.210 4.640 1.190 0.000 0.238 363 D C -0.209 176.093 176.300 0.003 0.000 1.152 363 D CA 1.268 55.257 54.000 -0.018 0.000 0.666 363 D CB -1.451 39.417 40.800 0.114 0.000 1.037 363 D HN 0.819 nan 8.370 nan 0.000 0.423 364 T N -1.435 113.023 114.554 -0.159 0.000 2.876 364 T HA 0.728 5.792 4.350 1.190 0.000 0.289 364 T C 0.616 175.269 174.700 -0.078 0.000 1.014 364 T CA -1.031 61.033 62.100 -0.061 0.000 0.986 364 T CB 1.599 70.422 68.868 -0.075 0.000 1.021 364 T HN 0.182 nan 8.240 nan 0.000 0.458 365 I N 2.868 123.452 120.570 0.024 0.000 2.488 365 I HA 0.256 5.140 4.170 1.190 0.000 0.299 365 I C 1.215 177.303 176.117 -0.048 0.000 0.984 365 I CA -0.892 60.404 61.300 -0.007 0.000 1.250 365 I CB 1.541 39.584 38.000 0.072 0.000 1.389 365 I HN 0.870 nan 8.210 nan 0.000 0.488 366 D N 4.929 125.281 120.400 -0.079 0.000 2.277 366 D HA -0.044 5.310 4.640 1.190 0.000 0.208 366 D C 0.414 176.686 176.300 -0.046 0.000 0.962 366 D CA 0.835 54.793 54.000 -0.070 0.000 0.865 366 D CB 0.217 40.966 40.800 -0.086 0.000 0.939 366 D HN 0.501 nan 8.370 nan 0.000 0.510 367 I N -3.895 116.648 120.570 -0.045 0.000 3.042 367 I HA 0.697 5.581 4.170 1.190 0.000 0.310 367 I C -0.941 175.166 176.117 -0.017 0.000 1.117 367 I CA -1.908 59.374 61.300 -0.029 0.000 1.003 367 I CB 2.276 40.255 38.000 -0.034 0.000 1.228 367 I HN -0.183 nan 8.210 nan 0.000 0.443 368 A N 4.155 126.973 122.820 -0.002 0.000 2.376 368 A HA 0.601 5.635 4.320 1.190 0.000 0.298 368 A C -2.192 175.399 177.584 0.013 0.000 1.271 368 A CA -1.174 50.871 52.037 0.014 0.000 0.926 368 A CB -0.864 18.147 19.000 0.018 0.000 1.141 368 A HN 0.616 nan 8.150 nan 0.000 0.539 369 P HA 0.227 nan 4.420 nan 0.000 0.280 369 P C -0.685 176.624 177.300 0.015 0.000 1.244 369 P CA -0.490 62.625 63.100 0.025 0.000 0.784 369 P CB 0.912 32.668 31.700 0.092 0.000 0.913 370 N N 1.068 119.782 118.700 0.024 0.000 2.476 370 N HA 0.179 5.632 4.740 1.190 0.000 0.275 370 N C 0.336 175.851 175.510 0.008 0.000 1.190 370 N CA -0.335 52.730 53.050 0.026 0.000 0.977 370 N CB 0.500 39.031 38.487 0.073 0.000 1.200 370 N HN 0.489 nan 8.380 nan 0.000 0.515 371 H N 1.143 120.262 119.070 0.083 0.000 2.615 371 H HA 0.170 5.439 4.556 1.189 0.000 0.363 371 H C 0.320 175.688 175.328 0.067 0.000 1.148 371 H CA 0.213 56.303 56.048 0.069 0.000 1.401 371 H CB 0.684 30.469 29.762 0.038 0.000 1.461 371 H HN 0.437 nan 8.280 nan 0.000 0.588 372 R N 0.881 121.503 120.500 0.204 0.000 3.127 372 R HA -0.149 4.904 4.340 1.190 0.000 0.247 372 R C 1.029 177.399 176.300 0.117 0.000 0.896 372 R CA 0.564 56.744 56.100 0.134 0.000 0.624 372 R CB -1.692 28.668 30.300 0.100 0.000 1.154 372 R HN 0.491 nan 8.270 nan 0.000 0.474 373 V N -2.861 117.127 119.914 0.122 0.000 3.174 373 V HA 0.195 5.029 4.120 1.190 0.000 0.254 373 V C 1.342 177.499 176.094 0.105 0.000 1.120 373 V CA 1.217 63.585 62.300 0.113 0.000 1.114 373 V CB 0.336 32.229 31.823 0.115 0.000 0.756 373 V HN 0.436 nan 8.190 nan 0.000 0.467 374 G N 0.444 109.312 108.800 0.113 0.000 2.574 374 G HA2 0.428 5.102 3.960 1.190 0.000 0.248 374 G HA3 0.428 5.102 3.960 1.190 0.000 0.248 374 G C -0.383 174.578 174.900 0.102 0.000 1.422 374 G CA -0.087 45.080 45.100 0.112 0.000 1.051 374 G HN 0.273 nan 8.290 nan 0.000 0.560 375 T N 0.822 115.446 114.554 0.116 0.000 2.761 375 T HA 0.179 5.243 4.350 1.190 0.000 0.296 375 T C 1.326 176.134 174.700 0.181 0.000 0.934 375 T CA -0.117 62.066 62.100 0.138 0.000 1.091 375 T CB 1.457 70.414 68.868 0.150 0.000 0.896 375 T HN 0.447 nan 8.240 nan 0.000 0.515 376 K N 2.424 122.899 120.400 0.125 0.000 2.063 376 K HA -0.169 4.865 4.320 1.190 0.000 0.208 376 K C 2.432 179.088 176.600 0.093 0.000 1.048 376 K CA 1.160 57.498 56.287 0.086 0.000 0.928 376 K CB -0.015 32.508 32.500 0.039 0.000 0.713 376 K HN 0.405 nan 8.250 nan 0.000 0.442 377 R N 0.136 120.714 120.500 0.129 0.000 2.117 377 R HA -0.187 4.867 4.340 1.190 0.000 0.243 377 R C 1.194 177.537 176.300 0.073 0.000 1.143 377 R CA 1.688 57.829 56.100 0.069 0.000 0.968 377 R CB -0.095 30.256 30.300 0.085 0.000 0.863 377 R HN 0.275 nan 8.270 nan 0.000 0.444 378 Y N -0.406 119.990 120.300 0.160 0.000 2.468 378 Y HA 0.229 5.493 4.550 1.190 0.000 0.268 378 Y C 0.401 176.483 175.900 0.304 0.000 1.177 378 Y CA -0.191 58.050 58.100 0.235 0.000 1.265 378 Y CB 0.229 38.796 38.460 0.178 0.000 1.103 378 Y HN -0.043 nan 8.280 nan 0.000 0.522 379 M N 0.802 120.577 119.600 0.291 0.000 2.219 379 M HA 0.261 5.455 4.480 1.190 0.000 0.353 379 M C 0.686 176.958 176.300 -0.047 0.000 1.304 379 M CA -0.261 55.125 55.300 0.143 0.000 1.115 379 M CB 0.569 33.201 32.600 0.052 0.000 1.664 379 M HN 0.219 nan 8.290 nan 0.000 0.459 380 A N 5.873 128.555 122.820 -0.229 0.000 2.406 380 A HA 0.260 5.294 4.320 1.190 0.000 0.243 380 A C -1.537 175.750 177.584 -0.494 0.000 1.082 380 A CA -1.221 50.350 52.037 -0.777 0.000 0.786 380 A CB -0.467 18.266 19.000 -0.446 0.000 1.029 380 A HN 0.638 nan 8.150 nan 0.000 0.495 381 P HA -0.248 nan 4.420 nan 0.000 0.215 381 P C 1.213 178.403 177.300 -0.183 0.000 1.157 381 P CA 1.873 64.805 63.100 -0.279 0.000 0.874 381 P CB -0.071 31.502 31.700 -0.211 0.000 0.790 382 E N 0.111 120.213 120.200 -0.164 0.000 2.265 382 E HA -0.088 4.976 4.350 1.190 0.000 0.196 382 E C 1.827 178.375 176.600 -0.088 0.000 0.996 382 E CA 1.095 57.429 56.400 -0.109 0.000 0.832 382 E CB -1.286 28.357 29.700 -0.095 0.000 0.756 382 E HN 0.116 nan 8.360 nan 0.000 0.491 383 V N 1.658 121.513 119.914 -0.098 0.000 2.346 383 V HA -0.169 4.664 4.120 1.190 0.000 0.244 383 V C 2.691 178.761 176.094 -0.041 0.000 1.037 383 V CA 1.145 63.423 62.300 -0.037 0.000 1.029 383 V CB -0.520 31.291 31.823 -0.020 0.000 0.663 383 V HN 0.158 nan 8.190 nan 0.000 0.454 384 L N 1.252 122.423 121.223 -0.086 0.000 2.042 384 L HA -0.187 4.867 4.340 1.190 0.000 0.210 384 L C 2.026 178.843 176.870 -0.089 0.000 1.076 384 L CA 2.040 56.827 54.840 -0.087 0.000 0.749 384 L CB -0.639 41.346 42.059 -0.124 0.000 0.893 384 L HN 0.593 nan 8.230 nan 0.000 0.432 385 D N -2.871 117.471 120.400 -0.096 0.000 2.342 385 D HA -0.031 5.323 4.640 1.190 0.000 0.221 385 D C 0.344 176.577 176.300 -0.111 0.000 1.101 385 D CA -0.030 53.913 54.000 -0.096 0.000 0.837 385 D CB 0.045 40.793 40.800 -0.087 0.000 0.938 385 D HN 0.100 nan 8.370 nan 0.000 0.508 386 D N -0.962 119.364 120.400 -0.123 0.000 3.077 386 D HA -0.212 5.142 4.640 1.190 0.000 0.217 386 D C 1.047 177.281 176.300 -0.110 0.000 1.162 386 D CA 1.373 55.248 54.000 -0.209 0.000 0.943 386 D CB -1.529 39.038 40.800 -0.388 0.000 1.122 386 D HN 0.404 nan 8.370 nan 0.000 0.413 387 S N -0.791 114.871 115.700 -0.063 0.000 2.527 387 S HA 0.022 5.206 4.470 1.190 0.000 0.222 387 S C 1.057 175.646 174.600 -0.018 0.000 0.985 387 S CA -0.339 57.837 58.200 -0.040 0.000 0.921 387 S CB 0.165 63.336 63.200 -0.049 0.000 0.772 387 S HN 0.536 nan 8.310 nan 0.000 0.529 388 I N 3.039 123.601 120.570 -0.012 0.000 2.752 388 I HA 0.002 4.886 4.170 1.190 0.000 0.289 388 I C -0.077 176.014 176.117 -0.043 0.000 1.197 388 I CA 0.042 61.307 61.300 -0.058 0.000 1.432 388 I CB 0.328 38.258 38.000 -0.116 0.000 1.359 388 I HN 0.139 nan 8.210 nan 0.000 0.571 389 N N 8.049 126.701 118.700 -0.080 0.000 2.521 389 N HA 0.193 5.646 4.740 1.190 0.000 0.236 389 N C 0.274 175.716 175.510 -0.112 0.000 1.067 389 N CA -0.132 52.891 53.050 -0.046 0.000 0.939 389 N CB 0.738 39.220 38.487 -0.008 0.000 1.201 389 N HN 0.644 nan 8.380 nan 0.000 0.511 390 M N 1.983 121.516 119.600 -0.112 0.000 2.618 390 M HA -0.011 5.182 4.480 1.190 0.000 0.240 390 M C 1.689 178.080 176.300 0.152 0.000 1.123 390 M CA 0.458 55.694 55.300 -0.107 0.000 1.060 390 M CB -0.023 32.562 32.600 -0.024 0.000 1.535 390 M HN 0.525 nan 8.290 nan 0.000 0.507 391 K N -0.382 120.088 120.400 0.117 0.000 2.444 391 K HA 0.001 5.034 4.320 1.190 0.000 0.193 391 K C -0.111 176.620 176.600 0.218 0.000 1.024 391 K CA 0.528 56.913 56.287 0.164 0.000 1.077 391 K CB -0.632 31.935 32.500 0.111 0.000 0.833 391 K HN 0.404 nan 8.250 nan 0.000 0.517 392 H N -0.793 118.306 119.070 0.049 0.000 2.718 392 H HA 0.427 5.697 4.556 1.190 0.000 0.295 392 H C 0.316 175.661 175.328 0.028 0.000 1.051 392 H CA -2.002 54.060 56.048 0.024 0.000 1.260 392 H CB 0.063 29.802 29.762 -0.039 0.000 1.403 392 H HN 0.122 nan 8.280 nan 0.000 0.488 393 F N 3.250 123.040 119.950 -0.267 0.000 2.202 393 F HA -0.132 5.109 4.527 1.189 0.000 0.301 393 F C 1.836 177.443 175.800 -0.321 0.000 1.082 393 F CA 1.361 59.225 58.000 -0.227 0.000 1.313 393 F CB 0.302 38.887 39.000 -0.692 0.000 1.024 393 F HN 0.560 nan 8.300 nan 0.000 0.495 394 E N 0.084 119.896 120.200 -0.646 0.000 2.171 394 E HA -0.189 4.875 4.350 1.190 0.000 0.197 394 E C 2.397 178.718 176.600 -0.465 0.000 0.997 394 E CA 1.319 57.373 56.400 -0.577 0.000 0.810 394 E CB -0.512 28.832 29.700 -0.593 0.000 0.738 394 E HN 0.378 nan 8.360 nan 0.000 0.467 395 S N 0.360 115.776 115.700 -0.472 0.000 2.370 395 S HA -0.143 5.041 4.470 1.190 0.000 0.226 395 S C 1.728 176.062 174.600 -0.442 0.000 1.033 395 S CA 1.078 59.053 58.200 -0.375 0.000 1.011 395 S CB -0.359 62.599 63.200 -0.404 0.000 0.852 395 S HN 0.221 nan 8.310 nan 0.000 0.457 396 F N 1.768 121.460 119.950 -0.429 0.000 2.146 396 F HA -0.015 5.225 4.527 1.189 0.000 0.298 396 F C 2.288 177.845 175.800 -0.405 0.000 1.096 396 F CA 0.885 58.629 58.000 -0.427 0.000 1.275 396 F CB -0.425 38.201 39.000 -0.623 0.000 1.008 396 F HN 0.076 nan 8.300 nan 0.000 0.480 397 K N 0.134 120.275 120.400 -0.431 0.000 2.057 397 K HA -0.163 4.871 4.320 1.190 0.000 0.207 397 K C 2.146 178.694 176.600 -0.087 0.000 1.049 397 K CA 1.476 57.481 56.287 -0.470 0.000 0.931 397 K CB -0.283 31.816 32.500 -0.668 0.000 0.714 397 K HN 0.209 nan 8.250 nan 0.000 0.440 398 R N 0.414 120.854 120.500 -0.100 0.000 2.096 398 R HA -0.080 4.973 4.340 1.190 0.000 0.235 398 R C 2.340 178.678 176.300 0.064 0.000 1.127 398 R CA 1.212 57.313 56.100 0.002 0.000 0.968 398 R CB -0.294 29.991 30.300 -0.024 0.000 0.861 398 R HN 0.196 nan 8.270 nan 0.000 0.440 399 A N 1.181 124.017 122.820 0.027 0.000 1.930 399 A HA -0.163 4.870 4.320 1.190 0.000 0.217 399 A C 1.466 179.162 177.584 0.187 0.000 1.175 399 A CA 1.566 53.656 52.037 0.087 0.000 0.627 399 A CB -0.281 18.738 19.000 0.031 0.000 0.815 399 A HN 0.125 nan 8.150 nan 0.000 0.443 400 D N 0.117 120.618 120.400 0.169 0.000 2.123 400 D HA -0.135 5.219 4.640 1.190 0.000 0.196 400 D C 1.854 178.244 176.300 0.150 0.000 0.992 400 D CA 0.942 55.055 54.000 0.188 0.000 0.833 400 D CB -0.209 40.764 40.800 0.289 0.000 0.954 400 D HN 0.319 nan 8.370 nan 0.000 0.455 401 I N 0.285 120.949 120.570 0.157 0.000 2.179 401 I HA -0.266 4.618 4.170 1.190 0.000 0.242 401 I C 2.317 178.493 176.117 0.097 0.000 1.088 401 I CA 0.914 62.261 61.300 0.077 0.000 1.357 401 I CB -1.157 36.894 38.000 0.085 0.000 1.051 401 I HN 0.097 nan 8.210 nan 0.000 0.409 402 Y N 2.204 122.563 120.300 0.098 0.000 2.114 402 Y HA -0.312 4.953 4.550 1.191 0.000 0.282 402 Y C 2.594 178.642 175.900 0.246 0.000 1.165 402 Y CA 2.338 60.558 58.100 0.200 0.000 1.148 402 Y CB -0.328 38.238 38.460 0.176 0.000 0.972 402 Y HN 0.123 nan 8.280 nan 0.000 0.504 403 A N 0.496 123.476 122.820 0.267 0.000 1.902 403 A HA -0.241 4.792 4.320 1.190 0.000 0.217 403 A C 2.469 180.141 177.584 0.145 0.000 1.181 403 A CA 1.873 54.057 52.037 0.246 0.000 0.623 403 A CB -0.951 18.224 19.000 0.291 0.000 0.818 403 A HN 0.695 nan 8.150 nan 0.000 0.443 404 M N -0.238 119.368 119.600 0.009 0.000 2.159 404 M HA -0.110 5.084 4.480 1.190 0.000 0.263 404 M C 2.035 178.166 176.300 -0.282 0.000 1.063 404 M CA 1.713 56.923 55.300 -0.150 0.000 1.110 404 M CB -0.394 32.019 32.600 -0.313 0.000 1.374 404 M HN 0.439 nan 8.290 nan 0.000 0.411 405 G N 0.612 109.269 108.800 -0.237 0.000 2.440 405 G HA2 -0.218 4.456 3.960 1.190 0.000 0.218 405 G HA3 -0.218 4.456 3.960 1.190 0.000 0.218 405 G C 1.382 176.462 174.900 0.299 0.000 1.154 405 G CA 0.961 45.940 45.100 -0.202 0.000 0.767 405 G HN 0.468 nan 8.290 nan 0.000 0.552 406 L N 0.176 121.629 121.223 0.384 0.000 2.046 406 L HA -0.103 4.951 4.340 1.190 0.000 0.208 406 L C 3.010 180.162 176.870 0.471 0.000 1.077 406 L CA 0.579 55.621 54.840 0.335 0.000 0.747 406 L CB -0.653 41.401 42.059 -0.009 0.000 0.896 406 L HN 0.094 nan 8.230 nan 0.000 0.432 407 V N -0.556 119.625 119.914 0.446 0.000 2.343 407 V HA -0.286 4.548 4.120 1.190 0.000 0.247 407 V C 2.396 178.797 176.094 0.512 0.000 1.051 407 V CA 1.736 64.320 62.300 0.473 0.000 1.036 407 V CB -0.647 31.395 31.823 0.365 0.000 0.654 407 V HN 0.201 nan 8.190 nan 0.000 0.451 408 F N -0.820 119.247 119.950 0.195 0.000 2.126 408 F HA -0.202 5.038 4.527 1.189 0.000 0.299 408 F C 2.202 178.100 175.800 0.164 0.000 1.096 408 F CA 1.214 59.277 58.000 0.105 0.000 1.255 408 F CB -1.115 37.894 39.000 0.015 0.000 0.997 408 F HN 0.311 nan 8.300 nan 0.000 0.479 409 W N 1.509 123.012 121.300 0.338 0.000 2.358 409 W HA -0.186 5.188 4.660 1.190 0.000 0.303 409 W C 2.220 178.894 176.519 0.259 0.000 1.208 409 W CA 2.098 59.658 57.345 0.360 0.000 1.274 409 W CB -0.356 29.392 29.460 0.481 0.000 1.138 409 W HN 0.098 nan 8.180 nan 0.000 0.515 410 E N 0.118 120.538 120.200 0.365 0.000 2.110 410 E HA -0.248 4.815 4.350 1.190 0.000 0.193 410 E C 2.097 178.701 176.600 0.007 0.000 0.988 410 E CA 1.849 58.310 56.400 0.102 0.000 0.804 410 E CB -0.476 29.436 29.700 0.352 0.000 0.745 410 E HN 0.394 nan 8.360 nan 0.000 0.458 411 I N 1.178 121.782 120.570 0.056 0.000 2.163 411 I HA -0.242 4.641 4.170 1.190 0.000 0.240 411 I C 2.609 178.625 176.117 -0.167 0.000 1.081 411 I CA 0.957 62.237 61.300 -0.034 0.000 1.353 411 I CB -0.367 37.587 38.000 -0.077 0.000 1.054 411 I HN 0.068 nan 8.210 nan 0.000 0.407 412 A N 0.817 123.468 122.820 -0.282 0.000 1.940 412 A HA -0.220 4.813 4.320 1.190 0.000 0.219 412 A C 2.372 179.709 177.584 -0.411 0.000 1.176 412 A CA 1.492 53.188 52.037 -0.567 0.000 0.631 412 A CB -0.648 17.706 19.000 -1.076 0.000 0.814 412 A HN 0.317 nan 8.150 nan 0.000 0.446 413 R N -0.921 119.472 120.500 -0.178 0.000 2.117 413 R HA -0.112 4.942 4.340 1.190 0.000 0.243 413 R C 1.569 177.852 176.300 -0.029 0.000 1.143 413 R CA 1.372 57.450 56.100 -0.037 0.000 0.968 413 R CB -0.183 29.898 30.300 -0.366 0.000 0.863 413 R HN 0.314 nan 8.270 nan 0.000 0.444 414 R N -0.225 120.223 120.500 -0.086 0.000 2.317 414 R HA 0.071 5.124 4.340 1.190 0.000 0.208 414 R C 0.286 176.516 176.300 -0.116 0.000 0.914 414 R CA -0.022 56.030 56.100 -0.079 0.000 1.060 414 R CB -0.617 29.646 30.300 -0.061 0.000 1.015 414 R HN 0.121 nan 8.270 nan 0.000 0.498 415 C N 2.243 121.469 119.300 -0.124 0.000 2.540 415 C HA 0.294 5.468 4.460 1.190 0.000 0.377 415 C C 0.800 175.756 174.990 -0.056 0.000 1.274 415 C CA -0.227 58.709 59.018 -0.136 0.000 1.718 415 C CB -0.750 26.855 27.740 -0.225 0.000 2.391 415 C HN 0.309 nan 8.230 nan 0.000 0.565 416 S N 6.150 121.815 115.700 -0.058 0.000 2.429 416 S HA 0.695 5.879 4.470 1.190 0.000 0.302 416 S C -0.601 174.009 174.600 0.017 0.000 1.115 416 S CA -0.518 57.701 58.200 0.032 0.000 1.095 416 S CB 0.086 63.272 63.200 -0.023 0.000 0.987 416 S HN 0.709 nan 8.310 nan 0.000 0.474 417 I N 3.835 124.430 120.570 0.042 0.000 2.447 417 I HA 0.424 5.308 4.170 1.190 0.000 0.287 417 I C 1.039 177.175 176.117 0.032 0.000 1.023 417 I CA -0.720 60.591 61.300 0.018 0.000 1.083 417 I CB 1.637 39.640 38.000 0.005 0.000 1.245 417 I HN 0.878 nan 8.210 nan 0.000 0.434 418 G N 4.189 113.001 108.800 0.021 0.000 2.283 418 G HA2 -0.164 4.510 3.960 1.190 0.000 0.280 418 G HA3 -0.164 4.510 3.960 1.190 0.000 0.280 418 G C 1.005 175.923 174.900 0.030 0.000 1.029 418 G CA 0.649 45.761 45.100 0.019 0.000 0.840 418 G HN 1.566 nan 8.290 nan 0.000 0.505 419 G N -1.622 107.210 108.800 0.055 0.000 2.184 419 G HA2 -0.281 4.393 3.960 1.190 0.000 0.264 419 G HA3 -0.281 4.393 3.960 1.190 0.000 0.264 419 G C 0.373 175.323 174.900 0.084 0.000 0.975 419 G CA 0.547 45.697 45.100 0.084 0.000 0.642 419 G HN 1.363 nan 8.290 nan 0.000 0.536 420 I N 2.680 123.293 120.570 0.071 0.000 2.321 420 I HA 0.542 5.426 4.170 1.190 0.000 0.291 420 I C 0.646 176.815 176.117 0.086 0.000 0.998 420 I CA -0.809 60.492 61.300 0.001 0.000 1.227 420 I CB 0.916 38.923 38.000 0.012 0.000 1.368 420 I HN 0.427 nan 8.210 nan 0.000 0.466 421 H N 3.646 122.721 119.070 0.009 0.000 2.932 421 H HA 0.546 5.819 4.556 1.195 0.000 0.307 421 H C -1.574 173.754 175.328 0.000 0.000 1.391 421 H CA -1.054 55.002 56.048 0.014 0.000 1.130 421 H CB 1.201 30.955 29.762 -0.014 0.000 1.836 421 H HN 0.307 nan 8.280 nan 0.000 0.522 422 E N 0.622 120.900 120.200 0.129 0.000 2.227 422 E HA 0.221 5.284 4.350 1.190 0.000 0.268 422 E C -0.621 176.011 176.600 0.054 0.000 0.990 422 E CA -0.625 55.781 56.400 0.011 0.000 0.856 422 E CB 0.867 30.539 29.700 -0.046 0.000 1.159 422 E HN 0.357 nan 8.360 nan 0.000 0.401 423 D N 0.559 120.939 120.400 -0.034 0.000 2.368 423 D HA -0.045 5.309 4.640 1.190 0.000 0.240 423 D C -0.408 175.825 176.300 -0.111 0.000 1.169 423 D CA 0.033 54.015 54.000 -0.029 0.000 0.906 423 D CB 0.269 41.031 40.800 -0.063 0.000 1.187 423 D HN 0.363 nan 8.370 nan 0.000 0.435 424 Y N 1.322 121.534 120.300 -0.146 0.000 2.620 424 Y HA 0.035 5.306 4.550 1.202 0.000 0.330 424 Y C -0.165 175.610 175.900 -0.208 0.000 1.186 424 Y CA 0.617 58.605 58.100 -0.186 0.000 1.467 424 Y CB 0.338 38.671 38.460 -0.213 0.000 1.262 424 Y HN 0.083 nan 8.280 nan 0.000 0.550 425 Q N 5.629 124.679 119.800 -1.250 0.000 2.416 425 Q HA 0.376 5.430 4.340 1.190 0.000 0.281 425 Q C -1.117 174.439 176.000 -0.739 0.000 1.067 425 Q CA -0.999 54.276 55.803 -0.880 0.000 0.809 425 Q CB 2.551 30.716 28.738 -0.955 0.000 1.418 425 Q HN 0.818 nan 8.270 nan 0.000 0.411 426 L N 3.264 124.449 121.223 -0.064 0.000 2.452 426 L HA 0.258 5.312 4.340 1.190 0.000 0.267 426 L C -1.874 175.154 176.870 0.263 0.000 1.188 426 L CA -1.427 53.562 54.840 0.249 0.000 0.821 426 L CB 0.260 42.533 42.059 0.357 0.000 1.102 426 L HN 0.279 nan 8.230 nan 0.000 0.470 427 P HA -0.062 nan 4.420 nan 0.000 0.268 427 P C -0.835 176.289 177.300 -0.294 0.000 1.204 427 P CA 0.264 63.090 63.100 -0.457 0.000 0.768 427 P CB 0.240 31.560 31.700 -0.633 0.000 0.842 428 Y N -0.027 120.073 120.300 -0.333 0.000 4.729 428 Y HA -0.303 4.960 4.550 1.190 0.000 0.239 428 Y C 1.589 177.401 175.900 -0.147 0.000 1.043 428 Y CA 1.034 58.973 58.100 -0.270 0.000 2.045 428 Y CB -3.528 34.778 38.460 -0.257 0.000 1.599 428 Y HN 0.475 nan 8.280 nan 0.000 0.655 429 Y N 0.906 121.209 120.300 0.004 0.000 2.241 429 Y HA -0.204 5.061 4.550 1.193 0.000 0.286 429 Y C 1.762 177.685 175.900 0.037 0.000 1.166 429 Y CA 1.746 59.877 58.100 0.051 0.000 1.203 429 Y CB -0.619 37.888 38.460 0.078 0.000 0.977 429 Y HN 0.336 nan 8.280 nan 0.000 0.529 430 D N -0.317 119.494 120.400 -0.982 0.000 2.340 430 D HA -0.002 5.352 4.640 1.190 0.000 0.220 430 D C 1.202 177.305 176.300 -0.329 0.000 1.039 430 D CA 0.646 54.165 54.000 -0.802 0.000 0.866 430 D CB -0.339 39.870 40.800 -0.985 0.000 0.913 430 D HN 0.571 nan 8.370 nan 0.000 0.523 431 L N -0.467 120.635 121.223 -0.201 0.000 3.076 431 L HA 0.215 5.269 4.340 1.190 0.000 0.271 431 L C 0.132 176.955 176.870 -0.077 0.000 1.152 431 L CA -0.181 54.592 54.840 -0.113 0.000 0.996 431 L CB 1.328 43.343 42.059 -0.074 0.000 1.453 431 L HN -0.016 nan 8.230 nan 0.000 0.571 432 V N -4.267 115.616 119.914 -0.051 0.000 3.102 432 V HA 0.728 5.562 4.120 1.190 0.000 0.312 432 V C -2.713 173.378 176.094 -0.005 0.000 1.135 432 V CA -2.009 60.266 62.300 -0.041 0.000 1.022 432 V CB 1.316 33.102 31.823 -0.062 0.000 1.056 432 V HN -0.160 nan 8.190 nan 0.000 0.436 433 P HA 0.404 nan 4.420 nan 0.000 0.274 433 P C 0.862 178.187 177.300 0.042 0.000 1.256 433 P CA -0.151 62.961 63.100 0.019 0.000 0.795 433 P CB 0.724 32.429 31.700 0.008 0.000 1.038 434 S N -0.812 114.922 115.700 0.057 0.000 2.383 434 S HA -0.144 5.040 4.470 1.190 0.000 0.229 434 S C 0.795 175.435 174.600 0.067 0.000 1.030 434 S CA 1.587 59.834 58.200 0.079 0.000 1.002 434 S CB -0.546 62.702 63.200 0.080 0.000 0.829 434 S HN 0.617 nan 8.310 nan 0.000 0.467 435 D N 1.484 121.910 120.400 0.044 0.000 2.456 435 D HA 0.281 5.635 4.640 1.190 0.000 0.287 435 D C -2.625 173.688 176.300 0.021 0.000 1.186 435 D CA -2.220 51.801 54.000 0.035 0.000 0.916 435 D CB 0.709 41.524 40.800 0.025 0.000 1.029 435 D HN 0.122 nan 8.370 nan 0.000 0.498 436 P HA 0.191 nan 4.420 nan 0.000 0.278 436 P C 0.004 177.299 177.300 -0.009 0.000 1.238 436 P CA -0.425 62.672 63.100 -0.004 0.000 0.794 436 P CB 1.252 32.939 31.700 -0.021 0.000 0.955 437 S N 0.909 116.597 115.700 -0.020 0.000 2.624 437 S HA 0.130 5.314 4.470 1.190 0.000 0.263 437 S C 1.442 176.021 174.600 -0.035 0.000 1.287 437 S CA -0.666 57.521 58.200 -0.020 0.000 0.990 437 S CB 0.165 63.352 63.200 -0.022 0.000 0.950 437 S HN 0.202 nan 8.310 nan 0.000 0.561 438 V N 1.081 120.977 119.914 -0.030 0.000 2.407 438 V HA -0.105 4.728 4.120 1.190 0.000 0.248 438 V C 2.792 178.849 176.094 -0.062 0.000 1.055 438 V CA 1.896 64.170 62.300 -0.042 0.000 1.049 438 V CB -1.030 30.775 31.823 -0.030 0.000 0.662 438 V HN 0.825 nan 8.190 nan 0.000 0.455 439 E N 0.178 120.346 120.200 -0.054 0.000 2.106 439 E HA -0.202 4.861 4.350 1.190 0.000 0.192 439 E C 2.256 178.813 176.600 -0.073 0.000 0.984 439 E CA 1.190 57.554 56.400 -0.060 0.000 0.806 439 E CB -0.096 29.576 29.700 -0.047 0.000 0.750 439 E HN 0.709 nan 8.360 nan 0.000 0.458 440 E N -0.234 119.923 120.200 -0.071 0.000 2.072 440 E HA -0.134 4.930 4.350 1.190 0.000 0.191 440 E C 2.065 178.589 176.600 -0.127 0.000 0.985 440 E CA 0.855 57.204 56.400 -0.084 0.000 0.801 440 E CB -0.007 29.653 29.700 -0.067 0.000 0.750 440 E HN 0.133 nan 8.360 nan 0.000 0.452 441 M N 0.219 119.733 119.600 -0.143 0.000 2.086 441 M HA -0.130 5.064 4.480 1.190 0.000 0.261 441 M C 2.269 178.438 176.300 -0.218 0.000 1.067 441 M CA 1.437 56.605 55.300 -0.220 0.000 1.116 441 M CB -0.912 31.573 32.600 -0.192 0.000 1.348 441 M HN 0.036 nan 8.290 nan 0.000 0.407 442 R N 0.633 121.041 120.500 -0.154 0.000 2.091 442 R HA -0.162 4.891 4.340 1.190 0.000 0.238 442 R C 2.156 178.379 176.300 -0.128 0.000 1.136 442 R CA 1.611 57.629 56.100 -0.135 0.000 0.959 442 R CB -0.018 30.220 30.300 -0.102 0.000 0.856 442 R HN 0.322 nan 8.270 nan 0.000 0.437 443 K N -0.420 119.911 120.400 -0.115 0.000 2.103 443 K HA -0.118 4.916 4.320 1.190 0.000 0.207 443 K C 1.976 178.508 176.600 -0.114 0.000 1.048 443 K CA 1.574 57.802 56.287 -0.099 0.000 0.930 443 K CB 0.041 32.491 32.500 -0.084 0.000 0.716 443 K HN 0.073 nan 8.250 nan 0.000 0.444 444 V N 0.253 120.073 119.914 -0.156 0.000 2.302 444 V HA -0.156 4.678 4.120 1.190 0.000 0.243 444 V C 2.117 178.104 176.094 -0.178 0.000 1.036 444 V CA 1.280 63.476 62.300 -0.173 0.000 1.020 444 V CB 0.014 31.691 31.823 -0.243 0.000 0.657 444 V HN 0.046 nan 8.190 nan 0.000 0.453 445 V N -1.366 118.403 119.914 -0.242 0.000 2.446 445 V HA -0.162 4.672 4.120 1.190 0.000 0.244 445 V C 2.314 178.331 176.094 -0.129 0.000 1.039 445 V CA 1.892 64.066 62.300 -0.210 0.000 1.045 445 V CB -0.183 31.463 31.823 -0.295 0.000 0.681 445 V HN 0.604 nan 8.190 nan 0.000 0.459 446 C N -0.665 118.560 119.300 -0.126 0.000 2.524 446 C HA 0.069 5.243 4.460 1.190 0.000 0.284 446 C C 2.586 177.535 174.990 -0.069 0.000 1.346 446 C CA 0.187 59.149 59.018 -0.093 0.000 1.739 446 C CB -0.318 27.364 27.740 -0.097 0.000 2.119 446 C HN 0.586 nan 8.230 nan 0.000 0.501 447 E N 0.427 120.583 120.200 -0.073 0.000 2.045 447 E HA -0.160 4.904 4.350 1.190 0.000 0.190 447 E C 1.996 178.567 176.600 -0.049 0.000 0.968 447 E CA 0.507 56.873 56.400 -0.057 0.000 0.813 447 E CB -0.334 29.331 29.700 -0.058 0.000 0.780 447 E HN 0.546 nan 8.360 nan 0.000 0.455 448 Q N 0.953 120.718 119.800 -0.057 0.000 2.378 448 Q HA -0.084 4.970 4.340 1.190 0.000 0.205 448 Q C -0.217 175.760 176.000 -0.038 0.000 0.954 448 Q CA 0.635 56.410 55.803 -0.047 0.000 0.901 448 Q CB 0.137 28.842 28.738 -0.055 0.000 0.981 448 Q HN 0.055 nan 8.270 nan 0.000 0.483 449 K N 0.107 120.482 120.400 -0.043 0.000 3.117 449 K HA -0.170 4.864 4.320 1.190 0.000 0.269 449 K C -0.909 175.682 176.600 -0.016 0.000 1.098 449 K CA 0.198 56.472 56.287 -0.023 0.000 0.785 449 K CB -1.897 30.602 32.500 -0.002 0.000 1.242 449 K HN 0.291 nan 8.250 nan 0.000 0.491 450 L N 0.847 122.052 121.223 -0.030 0.000 2.379 450 L HA 0.437 5.491 4.340 1.190 0.000 0.269 450 L C 0.901 177.763 176.870 -0.014 0.000 1.084 450 L CA -0.782 54.042 54.840 -0.028 0.000 0.802 450 L CB 0.874 42.913 42.059 -0.032 0.000 1.175 450 L HN 0.076 nan 8.230 nan 0.000 0.448 451 R N 1.202 121.615 120.500 -0.145 0.000 2.912 451 R HA 0.533 5.587 4.340 1.190 0.000 0.262 451 R C -2.525 173.346 176.300 -0.715 0.000 1.057 451 R CA -2.348 53.467 56.100 -0.476 0.000 0.981 451 R CB 0.613 30.585 30.300 -0.546 0.000 1.201 451 R HN 0.270 nan 8.270 nan 0.000 0.484 452 P HA 0.025 nan 4.420 nan 0.000 0.266 452 P C -0.346 176.633 177.300 -0.535 0.000 1.195 452 P CA -0.060 62.268 63.100 -1.286 0.000 0.768 452 P CB 0.348 30.632 31.700 -2.361 0.000 0.838 453 N N 2.311 120.890 118.700 -0.203 0.000 2.483 453 N HA 0.087 5.541 4.740 1.190 0.000 0.264 453 N C -0.647 174.958 175.510 0.159 0.000 1.197 453 N CA 0.276 53.334 53.050 0.014 0.000 0.927 453 N CB -0.096 38.405 38.487 0.022 0.000 1.065 453 N HN 0.259 nan 8.380 nan 0.000 0.461 454 I N 4.976 125.560 120.570 0.024 0.000 2.306 454 I HA 0.276 5.160 4.170 1.190 0.000 0.288 454 I C -1.858 174.023 176.117 -0.393 0.000 1.036 454 I CA -2.019 59.168 61.300 -0.189 0.000 1.221 454 I CB 1.211 39.258 38.000 0.079 0.000 1.385 454 I HN 0.431 nan 8.210 nan 0.000 0.472 455 P HA 0.059 nan 4.420 nan 0.000 0.267 455 P C 0.268 177.360 177.300 -0.347 0.000 1.200 455 P CA -0.065 62.684 63.100 -0.584 0.000 0.772 455 P CB 0.577 31.779 31.700 -0.830 0.000 0.855 456 N N 1.811 120.418 118.700 -0.154 0.000 2.396 456 N HA -0.113 5.341 4.740 1.190 0.000 0.180 456 N C 1.487 177.008 175.510 0.019 0.000 1.028 456 N CA 0.691 53.717 53.050 -0.041 0.000 0.893 456 N CB -0.331 38.142 38.487 -0.022 0.000 0.967 456 N HN 0.464 nan 8.380 nan 0.000 0.440 457 R N -0.597 119.908 120.500 0.009 0.000 2.285 457 R HA -0.036 5.018 4.340 1.190 0.000 0.213 457 R C 1.086 177.556 176.300 0.284 0.000 1.068 457 R CA 0.761 56.927 56.100 0.111 0.000 1.004 457 R CB -0.735 29.623 30.300 0.096 0.000 0.873 457 R HN 0.130 nan 8.270 nan 0.000 0.467 458 W N 0.843 122.145 121.300 0.003 0.000 2.678 458 W HA 0.182 5.556 4.660 1.191 0.000 0.256 458 W C 2.591 179.111 176.519 0.002 0.000 1.280 458 W CA 0.669 58.014 57.345 -0.002 0.000 1.345 458 W CB -0.892 28.571 29.460 0.006 0.000 1.118 458 W HN 0.519 nan 8.180 nan 0.000 0.629 459 Q N -0.186 119.745 119.800 0.219 0.000 2.291 459 Q HA -0.097 4.957 4.340 1.190 0.000 0.205 459 Q C 1.824 177.877 176.000 0.089 0.000 0.970 459 Q CA 1.930 57.809 55.803 0.127 0.000 0.876 459 Q CB -1.126 27.665 28.738 0.088 0.000 0.935 459 Q HN 0.266 nan 8.270 nan 0.000 0.455 460 S N -1.143 114.612 115.700 0.091 0.000 2.603 460 S HA 0.246 5.430 4.470 1.190 0.000 0.220 460 S C 0.406 175.031 174.600 0.041 0.000 0.967 460 S CA 0.266 58.501 58.200 0.059 0.000 0.920 460 S CB -0.540 62.694 63.200 0.057 0.000 0.773 460 S HN 0.780 nan 8.310 nan 0.000 0.529 461 C N 1.205 120.528 119.300 0.039 0.000 2.551 461 C HA 0.501 5.674 4.460 1.190 0.000 0.332 461 C C 1.335 176.319 174.990 -0.009 0.000 1.139 461 C CA -0.767 58.253 59.018 0.004 0.000 1.328 461 C CB 1.461 29.191 27.740 -0.016 0.000 1.903 461 C HN 0.429 nan 8.230 nan 0.000 0.459 462 E N 3.695 123.884 120.200 -0.017 0.000 2.077 462 E HA -0.067 4.997 4.350 1.190 0.000 0.193 462 E C 1.900 178.474 176.600 -0.044 0.000 0.989 462 E CA 2.391 58.779 56.400 -0.020 0.000 0.800 462 E CB 0.010 29.699 29.700 -0.019 0.000 0.746 462 E HN 0.859 nan 8.360 nan 0.000 0.452 463 A N 0.444 123.222 122.820 -0.070 0.000 1.877 463 A HA -0.133 4.901 4.320 1.190 0.000 0.216 463 A C 2.345 179.839 177.584 -0.150 0.000 1.186 463 A CA 1.557 53.530 52.037 -0.108 0.000 0.620 463 A CB -0.778 18.148 19.000 -0.125 0.000 0.822 463 A HN 0.356 nan 8.150 nan 0.000 0.443 464 L N -1.405 119.715 121.223 -0.171 0.000 2.217 464 L HA -0.099 4.955 4.340 1.190 0.000 0.211 464 L C 2.732 179.547 176.870 -0.092 0.000 1.107 464 L CA 1.318 56.002 54.840 -0.260 0.000 0.783 464 L CB -0.357 41.504 42.059 -0.331 0.000 0.919 464 L HN 0.452 nan 8.230 nan 0.000 0.442 465 R N -0.154 120.336 120.500 -0.016 0.000 2.073 465 R HA -0.136 4.918 4.340 1.190 0.000 0.234 465 R C 2.205 178.513 176.300 0.012 0.000 1.134 465 R CA 1.379 57.500 56.100 0.036 0.000 0.952 465 R CB -0.159 30.160 30.300 0.032 0.000 0.850 465 R HN 0.098 nan 8.270 nan 0.000 0.433 466 V N 0.876 120.776 119.914 -0.023 0.000 2.358 466 V HA -0.272 4.562 4.120 1.190 0.000 0.246 466 V C 2.448 178.523 176.094 -0.032 0.000 1.047 466 V CA 1.592 63.877 62.300 -0.024 0.000 1.035 466 V CB -0.332 31.470 31.823 -0.036 0.000 0.658 466 V HN 0.379 nan 8.190 nan 0.000 0.452 467 M N -0.232 119.320 119.600 -0.079 0.000 2.117 467 M HA -0.152 5.042 4.480 1.190 0.000 0.262 467 M C 2.447 178.733 176.300 -0.023 0.000 1.065 467 M CA 2.246 57.493 55.300 -0.088 0.000 1.114 467 M CB -1.315 31.140 32.600 -0.243 0.000 1.361 467 M HN 0.420 nan 8.290 nan 0.000 0.408 468 A N 0.106 122.940 122.820 0.024 0.000 1.902 468 A HA -0.219 4.815 4.320 1.190 0.000 0.217 468 A C 2.296 179.889 177.584 0.015 0.000 1.181 468 A CA 2.097 54.219 52.037 0.141 0.000 0.623 468 A CB -0.665 18.511 19.000 0.294 0.000 0.818 468 A HN 0.505 nan 8.150 nan 0.000 0.443 469 K N -0.318 120.085 120.400 0.004 0.000 2.057 469 K HA -0.059 4.975 4.320 1.190 0.000 0.206 469 K C 1.811 178.358 176.600 -0.088 0.000 1.050 469 K CA 1.452 57.724 56.287 -0.024 0.000 0.935 469 K CB -0.310 32.194 32.500 0.007 0.000 0.715 469 K HN 0.498 nan 8.250 nan 0.000 0.439 470 I N 0.868 121.395 120.570 -0.071 0.000 2.163 470 I HA -0.344 4.540 4.170 1.190 0.000 0.243 470 I C 2.442 178.381 176.117 -0.298 0.000 1.085 470 I CA 1.419 62.662 61.300 -0.096 0.000 1.347 470 I CB -0.210 37.821 38.000 0.051 0.000 1.044 470 I HN 0.279 nan 8.210 nan 0.000 0.408 471 M N -0.110 119.244 119.600 -0.411 0.000 2.065 471 M HA -0.245 4.949 4.480 1.190 0.000 0.259 471 M C 2.486 177.997 176.300 -1.315 0.000 1.069 471 M CA 1.949 56.617 55.300 -1.054 0.000 1.110 471 M CB -0.562 31.386 32.600 -1.087 0.000 1.328 471 M HN 0.100 nan 8.290 nan 0.000 0.405 472 R N 0.279 120.367 120.500 -0.687 0.000 2.103 472 R HA -0.167 4.887 4.340 1.190 0.000 0.242 472 R C 1.705 177.642 176.300 -0.605 0.000 1.142 472 R CA 1.538 57.395 56.100 -0.405 0.000 0.960 472 R CB -0.455 29.743 30.300 -0.170 0.000 0.858 472 R HN 0.545 nan 8.270 nan 0.000 0.439 473 E N -0.569 119.343 120.200 -0.480 0.000 2.502 473 E HA -0.043 5.021 4.350 1.190 0.000 0.194 473 E C 1.225 177.674 176.600 -0.251 0.000 1.062 473 E CA 0.118 56.292 56.400 -0.376 0.000 0.867 473 E CB 0.228 29.907 29.700 -0.035 0.000 0.888 473 E HN 0.335 nan 8.360 nan 0.000 0.510 474 C N -0.196 118.888 119.300 -0.360 0.000 2.780 474 C HA 0.074 5.248 4.460 1.190 0.000 0.267 474 C C 1.176 176.232 174.990 0.110 0.000 1.266 474 C CA -0.469 58.441 59.018 -0.179 0.000 1.709 474 C CB -0.593 26.941 27.740 -0.343 0.000 1.975 474 C HN 0.593 nan 8.230 nan 0.000 0.582 475 W N -0.618 120.586 121.300 -0.160 0.000 3.127 475 W HA 0.366 5.738 4.660 1.187 0.000 0.344 475 W C 0.234 176.783 176.519 0.050 0.000 1.151 475 W CA -1.178 56.171 57.345 0.005 0.000 1.765 475 W CB -1.160 28.246 29.460 -0.090 0.000 1.085 475 W HN 0.239 nan 8.180 nan 0.000 0.596 476 Y N 0.964 121.447 120.300 0.305 0.000 2.702 476 Y HA 0.112 5.377 4.550 1.191 0.000 0.336 476 Y C 1.811 177.795 175.900 0.139 0.000 1.235 476 Y CA 0.570 58.778 58.100 0.181 0.000 1.492 476 Y CB 0.150 38.680 38.460 0.117 0.000 1.308 476 Y HN -0.035 nan 8.280 nan 0.000 0.589 477 A N 2.405 125.373 122.820 0.246 0.000 1.933 477 A HA -0.194 4.840 4.320 1.190 0.000 0.218 477 A C 1.234 178.862 177.584 0.074 0.000 1.175 477 A CA 1.228 53.326 52.037 0.102 0.000 0.628 477 A CB -0.428 18.607 19.000 0.058 0.000 0.814 477 A HN 0.706 nan 8.150 nan 0.000 0.444 478 N N 0.566 119.326 118.700 0.099 0.000 2.401 478 N HA 0.237 5.691 4.740 1.190 0.000 0.255 478 N C 1.154 176.718 175.510 0.089 0.000 1.110 478 N CA 0.572 53.655 53.050 0.055 0.000 0.949 478 N CB 1.055 39.551 38.487 0.014 0.000 1.110 478 N HN 0.148 nan 8.380 nan 0.000 0.490 479 G N 2.934 111.769 108.800 0.058 0.000 2.450 479 G HA2 -0.268 4.406 3.960 1.190 0.000 0.220 479 G HA3 -0.268 4.406 3.960 1.190 0.000 0.220 479 G C 1.288 176.231 174.900 0.072 0.000 1.130 479 G CA 0.987 46.128 45.100 0.069 0.000 0.760 479 G HN 0.678 nan 8.290 nan 0.000 0.557 480 A N 0.737 123.587 122.820 0.049 0.000 2.070 480 A HA 0.374 5.408 4.320 1.190 0.000 0.220 480 A C 2.613 180.220 177.584 0.038 0.000 1.159 480 A CA 1.871 53.933 52.037 0.043 0.000 0.656 480 A CB -0.371 18.645 19.000 0.026 0.000 0.800 480 A HN 0.731 nan 8.150 nan 0.000 0.453 481 A N -0.513 122.330 122.820 0.037 0.000 2.169 481 A HA 0.157 5.191 4.320 1.190 0.000 0.212 481 A C 1.327 179.020 177.584 0.181 0.000 1.153 481 A CA -0.114 51.922 52.037 -0.002 0.000 0.756 481 A CB -0.094 18.759 19.000 -0.245 0.000 0.813 481 A HN 0.527 nan 8.150 nan 0.000 0.471 482 R N -0.431 120.207 120.500 0.231 0.000 2.679 482 R HA 0.444 5.498 4.340 1.190 0.000 0.269 482 R C -0.406 175.981 176.300 0.145 0.000 1.076 482 R CA -0.468 55.778 56.100 0.243 0.000 1.160 482 R CB 0.391 30.804 30.300 0.188 0.000 1.054 482 R HN 0.319 nan 8.270 nan 0.000 0.507 483 L N 0.899 122.186 121.223 0.107 0.000 2.473 483 L HA 0.075 5.129 4.340 1.190 0.000 0.268 483 L C 1.116 178.020 176.870 0.057 0.000 1.215 483 L CA 0.044 54.923 54.840 0.066 0.000 0.823 483 L CB 0.259 42.335 42.059 0.028 0.000 1.099 483 L HN 0.747 nan 8.230 nan 0.000 0.483 484 T N -1.554 113.034 114.554 0.057 0.000 2.874 484 T HA 0.435 5.499 4.350 1.190 0.000 0.281 484 T C 0.980 175.711 174.700 0.051 0.000 0.994 484 T CA -0.277 61.865 62.100 0.070 0.000 1.015 484 T CB 1.620 70.532 68.868 0.073 0.000 1.028 484 T HN 0.631 nan 8.240 nan 0.000 0.523 485 A N 0.968 123.826 122.820 0.062 0.000 1.933 485 A HA 0.026 5.059 4.320 1.190 0.000 0.218 485 A C 2.125 179.721 177.584 0.020 0.000 1.175 485 A CA 1.393 53.428 52.037 -0.003 0.000 0.628 485 A CB -1.006 17.935 19.000 -0.098 0.000 0.814 485 A HN 0.806 nan 8.150 nan 0.000 0.444 486 L N -0.490 120.760 121.223 0.045 0.000 2.046 486 L HA -0.098 4.956 4.340 1.190 0.000 0.208 486 L C 2.406 179.303 176.870 0.046 0.000 1.077 486 L CA 2.294 57.163 54.840 0.048 0.000 0.747 486 L CB -0.540 41.553 42.059 0.057 0.000 0.896 486 L HN 0.382 nan 8.230 nan 0.000 0.432 487 R N 0.016 120.544 120.500 0.045 0.000 2.081 487 R HA -0.100 4.954 4.340 1.190 0.000 0.235 487 R C 2.143 178.469 176.300 0.043 0.000 1.131 487 R CA 1.952 58.078 56.100 0.042 0.000 0.960 487 R CB -0.764 29.562 30.300 0.043 0.000 0.856 487 R HN 0.498 nan 8.270 nan 0.000 0.436 488 I N 0.557 121.153 120.570 0.043 0.000 2.226 488 I HA -0.283 4.601 4.170 1.190 0.000 0.245 488 I C 2.472 178.638 176.117 0.081 0.000 1.100 488 I CA 1.545 62.884 61.300 0.065 0.000 1.374 488 I CB -0.371 37.663 38.000 0.056 0.000 1.057 488 I HN 0.255 nan 8.210 nan 0.000 0.413 489 K N 1.172 121.612 120.400 0.066 0.000 2.063 489 K HA -0.212 4.822 4.320 1.190 0.000 0.208 489 K C 2.429 179.056 176.600 0.046 0.000 1.048 489 K CA 1.610 57.933 56.287 0.060 0.000 0.928 489 K CB 0.064 32.597 32.500 0.054 0.000 0.713 489 K HN 0.042 nan 8.250 nan 0.000 0.442 490 K N -0.225 120.201 120.400 0.042 0.000 2.026 490 K HA -0.078 4.956 4.320 1.190 0.000 0.208 490 K C 2.338 178.954 176.600 0.026 0.000 1.048 490 K CA 1.928 58.235 56.287 0.033 0.000 0.929 490 K CB -1.013 31.507 32.500 0.034 0.000 0.713 490 K HN 0.452 nan 8.250 nan 0.000 0.439 491 T N 1.654 116.226 114.554 0.030 0.000 2.684 491 T HA -0.043 5.021 4.350 1.190 0.000 0.267 491 T C 1.864 176.571 174.700 0.011 0.000 1.036 491 T CA 1.575 63.688 62.100 0.023 0.000 1.148 491 T CB -0.323 68.563 68.868 0.030 0.000 0.863 491 T HN 0.151 nan 8.240 nan 0.000 0.436 492 L N 0.761 121.994 121.223 0.015 0.000 2.141 492 L HA -0.062 4.992 4.340 1.190 0.000 0.209 492 L C 2.834 179.693 176.870 -0.018 0.000 1.094 492 L CA 0.800 55.632 54.840 -0.013 0.000 0.763 492 L CB -0.512 41.537 42.059 -0.018 0.000 0.908 492 L HN 0.237 nan 8.230 nan 0.000 0.437 493 S N -0.643 115.057 115.700 -0.001 0.000 2.368 493 S HA -0.260 4.923 4.470 1.190 0.000 0.225 493 S C 1.905 176.501 174.600 -0.006 0.000 1.030 493 S CA 1.231 59.430 58.200 -0.002 0.000 0.999 493 S CB -0.176 63.031 63.200 0.011 0.000 0.844 493 S HN 0.418 nan 8.310 nan 0.000 0.459 494 Q N 0.270 120.069 119.800 -0.002 0.000 2.084 494 Q HA -0.120 4.934 4.340 1.190 0.000 0.202 494 Q C 2.176 178.169 176.000 -0.013 0.000 0.978 494 Q CA 1.188 56.989 55.803 -0.004 0.000 0.844 494 Q CB -0.197 28.542 28.738 0.002 0.000 0.898 494 Q HN 0.404 nan 8.270 nan 0.000 0.426 495 L N -0.034 121.177 121.223 -0.020 0.000 2.056 495 L HA -0.124 4.930 4.340 1.190 0.000 0.207 495 L C 2.330 179.177 176.870 -0.038 0.000 1.078 495 L CA 2.077 56.898 54.840 -0.032 0.000 0.749 495 L CB -0.813 41.219 42.059 -0.045 0.000 0.901 495 L HN 0.153 nan 8.230 nan 0.000 0.433 496 S N -1.265 114.412 115.700 -0.039 0.000 2.382 496 S HA -0.240 4.944 4.470 1.190 0.000 0.228 496 S C 1.954 176.535 174.600 -0.032 0.000 1.027 496 S CA 1.517 59.693 58.200 -0.042 0.000 0.991 496 S CB -0.183 62.993 63.200 -0.040 0.000 0.823 496 S HN 0.647 nan 8.310 nan 0.000 0.469 497 Q N 0.157 119.943 119.800 -0.023 0.000 2.050 497 Q HA -0.159 4.895 4.340 1.190 0.000 0.202 497 Q C 2.491 178.480 176.000 -0.019 0.000 0.980 497 Q CA 1.704 57.496 55.803 -0.018 0.000 0.840 497 Q CB -0.226 28.505 28.738 -0.012 0.000 0.898 497 Q HN 0.673 nan 8.270 nan 0.000 0.424 498 Q N -0.133 119.655 119.800 -0.020 0.000 2.167 498 Q HA -0.152 4.902 4.340 1.190 0.000 0.202 498 Q C 1.905 177.891 176.000 -0.024 0.000 0.970 498 Q CA 0.802 56.594 55.803 -0.020 0.000 0.855 498 Q CB 0.176 28.902 28.738 -0.019 0.000 0.911 498 Q HN 0.296 nan 8.270 nan 0.000 0.438 499 E N -0.392 119.789 120.200 -0.031 0.000 2.033 499 E HA 0.070 5.134 4.350 1.190 0.000 0.189 499 E C 0.922 177.502 176.600 -0.033 0.000 0.979 499 E CA 1.170 57.549 56.400 -0.036 0.000 0.802 499 E CB 0.278 29.950 29.700 -0.048 0.000 0.763 499 E HN 0.314 nan 8.360 nan 0.000 0.449 500 G N 0.000 108.780 108.800 -0.033 0.000 5.446 500 G HA2 0.000 4.674 3.960 1.190 0.000 0.244 500 G HA3 0.000 4.674 3.960 1.190 0.000 0.244 500 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925