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 3q4t_1_B DATA FIRST_RESID -14 DATA SEQUENCE SGVDLGTENL YFQSMXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXPLQLL EVKARGRFGC VWKAQLLNEY VAVKIFPIQD KQSWQNEYEV DATA SEQUENCE YSLPGMKHEN ILQFIGAEKR GTSVDVDLWL ITAFHEKGSL SDFLKANVVS DATA SEQUENCE WNELCHIAET MARGLAYLHE DIPGLKDGHK PAISHRDIKS KNVLLKNNLT DATA SEQUENCE ACIADFGLAL KFEAGKSAXX THGQVGTRRY MAPEVLEGAI NFQRDAFLRI DATA SEQUENCE DMYAMGLVLW ELASRCTAAD GPVDEYMLPF EEEIGQHPSL EDMQEVVVHK DATA SEQUENCE KKRPVLRDYW QKHAGMAMLC ETIEECWDHD AEARLSAGCV GERITQMQRL 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 -14 S HA 0.000 nan 4.470 nan 0.000 0.327 -14 S C 0.000 174.260 174.600 -0.567 0.000 1.055 -14 S CA 0.000 58.002 58.200 -0.331 0.000 1.107 -14 S CB 0.000 62.974 63.200 -0.376 0.000 0.593 -13 G N 0.670 109.281 108.800 -0.315 0.000 2.621 -13 G HA2 0.509 4.470 3.960 0.003 0.000 0.355 -13 G HA3 0.509 4.470 3.960 0.003 0.000 0.355 -13 G C -0.748 174.121 174.900 -0.052 0.000 1.509 -13 G CA 0.007 44.990 45.100 -0.195 0.000 1.000 -13 G HN 1.850 nan 8.290 nan 0.000 0.646 -12 V N 2.409 122.337 119.914 0.023 0.000 2.614 -12 V HA 0.526 4.647 4.120 0.003 0.000 0.291 -12 V C 0.028 176.127 176.094 0.008 0.000 1.049 -12 V CA -0.036 62.273 62.300 0.015 0.000 1.038 -12 V CB 1.582 33.423 31.823 0.030 0.000 0.980 -12 V HN 0.798 nan 8.190 nan 0.000 0.481 -11 D N 5.550 125.949 120.400 -0.002 0.000 2.359 -11 D HA 0.215 4.857 4.640 0.003 0.000 0.230 -11 D C 0.441 176.741 176.300 -0.001 0.000 1.118 -11 D CA -0.066 53.931 54.000 -0.005 0.000 0.844 -11 D CB 1.176 41.971 40.800 -0.010 0.000 1.059 -11 D HN 0.565 nan 8.370 nan 0.000 0.493 -10 L N 3.121 124.344 121.223 -0.000 0.000 2.685 -10 L HA 0.254 4.596 4.340 0.003 0.000 0.233 -10 L C 1.502 178.371 176.870 -0.001 0.000 1.173 -10 L CA -0.061 54.780 54.840 0.001 0.000 0.961 -10 L CB -0.065 41.997 42.059 0.004 0.000 1.217 -10 L HN 0.714 nan 8.230 nan 0.000 0.478 -9 G N 1.390 110.187 108.800 -0.004 0.000 2.283 -9 G HA2 -0.299 3.663 3.960 0.003 0.000 0.280 -9 G HA3 -0.299 3.663 3.960 0.003 0.000 0.280 -9 G C 0.338 175.234 174.900 -0.006 0.000 1.029 -9 G CA 0.679 45.776 45.100 -0.004 0.000 0.840 -9 G HN 0.440 nan 8.290 nan 0.000 0.505 -8 T N -2.854 111.693 114.554 -0.012 0.000 2.952 -8 T HA 0.662 5.014 4.350 0.003 0.000 0.286 -8 T C 0.208 174.891 174.700 -0.029 0.000 1.024 -8 T CA -0.244 61.846 62.100 -0.016 0.000 1.029 -8 T CB 2.361 71.220 68.868 -0.015 0.000 1.094 -8 T HN 0.442 nan 8.240 nan 0.000 0.515 -7 E N 1.321 121.503 120.200 -0.030 0.000 2.502 -7 E HA 0.035 4.387 4.350 0.003 0.000 0.261 -7 E C -0.231 176.318 176.600 -0.084 0.000 0.974 -7 E CA -0.191 56.181 56.400 -0.046 0.000 0.936 -7 E CB 0.187 29.868 29.700 -0.032 0.000 0.926 -7 E HN 0.743 nan 8.360 nan 0.000 0.459 -6 N N 3.248 121.863 118.700 -0.142 0.000 2.381 -6 N HA 0.413 5.155 4.740 0.003 0.000 0.294 -6 N C -0.815 174.492 175.510 -0.339 0.000 1.216 -6 N CA -0.796 52.121 53.050 -0.222 0.000 0.803 -6 N CB 0.995 39.334 38.487 -0.246 0.000 1.372 -6 N HN 0.277 nan 8.380 nan 0.000 0.500 -5 L N -0.740 120.305 121.223 -0.297 0.000 2.569 -5 L HA 0.490 4.832 4.340 0.003 0.000 0.247 -5 L C -0.681 175.880 176.870 -0.514 0.000 1.135 -5 L CA -0.901 53.786 54.840 -0.255 0.000 0.812 -5 L CB 0.310 42.374 42.059 0.008 0.000 1.431 -5 L HN 0.555 nan 8.230 nan 0.000 0.499 -4 Y N -0.519 119.845 120.300 0.107 0.000 2.499 -4 Y HA 0.505 5.056 4.550 0.003 0.000 0.347 -4 Y C -0.816 175.215 175.900 0.218 0.000 0.987 -4 Y CA -0.635 57.536 58.100 0.119 0.000 1.044 -4 Y CB 2.045 40.529 38.460 0.041 0.000 1.245 -4 Y HN 0.205 nan 8.280 nan 0.000 0.461 -3 F N 2.797 122.890 119.950 0.238 0.000 2.617 -3 F HA 0.333 4.861 4.527 0.003 0.000 0.325 -3 F C -0.330 175.544 175.800 0.123 0.000 1.179 -3 F CA -0.961 57.144 58.000 0.174 0.000 0.965 -3 F CB 1.243 40.369 39.000 0.209 0.000 1.232 -3 F HN 0.717 nan 8.300 nan 0.000 0.461 -2 Q N 4.182 123.609 119.800 -0.623 0.000 2.434 -2 Q HA -0.268 4.074 4.340 0.003 0.000 0.299 -2 Q C 0.671 176.590 176.000 -0.135 0.000 1.286 -2 Q CA 0.987 56.544 55.803 -0.410 0.000 0.872 -2 Q CB -1.539 26.904 28.738 -0.490 0.000 1.193 -2 Q HN 0.927 nan 8.270 nan 0.000 0.466 -1 S N -3.201 112.460 115.700 -0.064 0.000 3.146 -1 S HA -0.265 4.207 4.470 0.003 0.000 0.285 -1 S C 0.388 175.054 174.600 0.110 0.000 1.293 -1 S CA 1.862 60.034 58.200 -0.046 0.000 1.137 -1 S CB -0.844 62.288 63.200 -0.113 0.000 1.357 -1 S HN 0.569 nan 8.310 nan 0.000 0.678 192 L N 1.327 122.505 121.223 -0.075 0.000 2.431 192 L HA 0.637 4.978 4.340 0.003 0.000 0.266 192 L C -1.112 175.703 176.870 -0.091 0.000 0.978 192 L CA -0.071 54.749 54.840 -0.034 0.000 0.822 192 L CB 2.331 44.428 42.059 0.064 0.000 1.310 192 L HN 0.358 nan 8.230 nan 0.000 0.409 193 Q N 4.386 124.130 119.800 -0.093 0.000 2.372 193 Q HA 0.532 4.874 4.340 0.003 0.000 0.273 193 Q C -1.504 174.410 176.000 -0.144 0.000 1.078 193 Q CA -0.821 54.914 55.803 -0.112 0.000 0.806 193 Q CB 3.013 31.705 28.738 -0.076 0.000 1.332 193 Q HN 0.575 nan 8.270 nan 0.000 0.435 194 L N 3.092 124.187 121.223 -0.215 0.000 2.349 194 L HA 0.242 4.583 4.340 0.003 0.000 0.275 194 L C 0.857 177.708 176.870 -0.032 0.000 1.115 194 L CA -0.106 54.579 54.840 -0.258 0.000 0.820 194 L CB 0.496 42.117 42.059 -0.731 0.000 1.135 194 L HN 0.594 nan 8.230 nan 0.000 0.445 195 L N 1.718 122.995 121.223 0.090 0.000 2.296 195 L HA 0.257 4.598 4.340 0.003 0.000 0.193 195 L C 0.388 177.381 176.870 0.206 0.000 1.123 195 L CA 0.530 55.417 54.840 0.078 0.000 0.805 195 L CB 0.076 42.094 42.059 -0.069 0.000 1.004 195 L HN 0.740 nan 8.230 nan 0.000 0.478 196 E N -0.921 119.404 120.200 0.208 0.000 2.380 196 E HA 0.296 4.648 4.350 0.003 0.000 0.281 196 E C -1.391 174.989 176.600 -0.367 0.000 0.999 196 E CA -0.717 55.664 56.400 -0.031 0.000 0.800 196 E CB 2.146 31.791 29.700 -0.092 0.000 1.228 196 E HN -0.221 nan 8.360 nan 0.000 0.436 197 V N 3.118 122.476 119.914 -0.927 0.000 2.479 197 V HA 0.039 4.161 4.120 0.003 0.000 0.281 197 V C 0.718 176.557 176.094 -0.424 0.000 1.031 197 V CA 0.102 61.818 62.300 -0.973 0.000 1.038 197 V CB 0.781 31.997 31.823 -1.013 0.000 0.981 197 V HN 0.664 nan 8.190 nan 0.000 0.478 198 K N 3.183 123.425 120.400 -0.263 0.000 2.370 198 K HA 0.472 4.794 4.320 0.003 0.000 0.194 198 K C 0.337 176.884 176.600 -0.089 0.000 1.070 198 K CA 0.665 56.888 56.287 -0.108 0.000 0.998 198 K CB 1.200 33.722 32.500 0.037 0.000 0.911 198 K HN 0.729 nan 8.250 nan 0.000 0.533 199 A N 0.848 123.600 122.820 -0.113 0.000 2.572 199 A HA 0.621 4.943 4.320 0.003 0.000 0.295 199 A C -1.343 176.174 177.584 -0.111 0.000 1.072 199 A CA -0.731 51.255 52.037 -0.085 0.000 0.691 199 A CB 1.578 20.549 19.000 -0.048 0.000 1.291 199 A HN 0.081 nan 8.150 nan 0.000 0.404 200 R N 1.370 121.818 120.500 -0.088 0.000 2.246 200 R HA 0.520 4.861 4.340 0.003 0.000 0.332 200 R C 0.296 176.545 176.300 -0.084 0.000 0.974 200 R CA 0.083 56.129 56.100 -0.090 0.000 0.837 200 R CB 0.976 31.233 30.300 -0.071 0.000 1.145 200 R HN 1.019 nan 8.270 nan 0.000 0.467 201 G N 2.053 110.792 108.800 -0.101 0.000 2.562 201 G HA2 0.052 4.013 3.960 0.003 0.000 0.275 201 G HA3 0.052 4.013 3.960 0.003 0.000 0.275 201 G C 0.407 175.210 174.900 -0.161 0.000 1.196 201 G CA -0.646 44.386 45.100 -0.114 0.000 0.908 201 G HN 0.782 nan 8.290 nan 0.000 0.524 202 R N -0.605 119.736 120.500 -0.265 0.000 2.096 202 R HA -0.017 4.324 4.340 0.003 0.000 0.235 202 R C 0.944 176.902 176.300 -0.571 0.000 1.127 202 R CA 1.645 57.427 56.100 -0.530 0.000 0.968 202 R CB -0.183 29.600 30.300 -0.862 0.000 0.861 202 R HN 0.475 nan 8.270 nan 0.000 0.440 203 F N -1.280 118.681 119.950 0.019 0.000 2.746 203 F HA 0.483 5.012 4.527 0.003 0.000 0.320 203 F C 0.560 176.288 175.800 -0.120 0.000 1.097 203 F CA 0.157 58.200 58.000 0.071 0.000 1.195 203 F CB 1.615 40.785 39.000 0.283 0.000 1.056 203 F HN 0.136 nan 8.300 nan 0.000 0.562 204 G N -0.438 108.268 108.800 -0.157 0.000 2.547 204 G HA2 0.419 4.381 3.960 0.003 0.000 0.291 204 G HA3 0.419 4.381 3.960 0.003 0.000 0.291 204 G C -1.486 173.295 174.900 -0.199 0.000 1.471 204 G CA -0.954 43.968 45.100 -0.297 0.000 0.798 204 G HN 0.137 nan 8.290 nan 0.000 0.504 205 C N 0.003 119.236 119.300 -0.112 0.000 2.452 205 C HA 0.782 5.244 4.460 0.003 0.000 0.379 205 C C 0.510 175.456 174.990 -0.073 0.000 1.275 205 C CA -0.971 57.983 59.018 -0.106 0.000 2.056 205 C CB 0.276 27.954 27.740 -0.104 0.000 2.506 205 C HN 0.576 nan 8.230 nan 0.000 0.560 206 V N 3.366 123.217 119.914 -0.105 0.000 2.350 206 V HA 0.271 4.392 4.120 0.003 0.000 0.276 206 V C -0.436 175.615 176.094 -0.070 0.000 1.028 206 V CA -0.048 62.236 62.300 -0.026 0.000 0.860 206 V CB 0.237 32.056 31.823 -0.007 0.000 0.990 206 V HN 0.948 nan 8.190 nan 0.000 0.453 207 W N 3.721 124.950 121.300 -0.118 0.000 2.351 207 W HA 0.464 5.126 4.660 0.003 0.000 0.311 207 W C 0.570 176.995 176.519 -0.158 0.000 1.168 207 W CA -0.626 56.632 57.345 -0.145 0.000 1.200 207 W CB 0.837 30.170 29.460 -0.212 0.000 1.221 207 W HN 0.394 nan 8.180 nan 0.000 0.519 208 K N 2.493 122.893 120.400 -0.000 0.000 2.412 208 K HA 0.492 4.814 4.320 0.003 0.000 0.281 208 K C -0.244 176.238 176.600 -0.197 0.000 1.027 208 K CA 0.168 56.245 56.287 -0.350 0.000 0.989 208 K CB 0.309 32.416 32.500 -0.655 0.000 0.935 208 K HN 0.605 nan 8.250 nan 0.000 0.475 209 A N 3.609 126.273 122.820 -0.261 0.000 2.569 209 A HA 0.353 4.674 4.320 0.003 0.000 0.290 209 A C -1.644 175.903 177.584 -0.062 0.000 1.136 209 A CA -0.747 51.198 52.037 -0.154 0.000 0.710 209 A CB 1.753 20.633 19.000 -0.200 0.000 1.303 209 A HN 0.729 nan 8.150 nan 0.000 0.413 210 Q N 0.289 120.079 119.800 -0.017 0.000 2.333 210 Q HA 0.620 4.961 4.340 0.003 0.000 0.268 210 Q C -2.135 173.850 176.000 -0.025 0.000 1.007 210 Q CA -0.631 55.189 55.803 0.028 0.000 0.810 210 Q CB 1.590 30.359 28.738 0.052 0.000 1.264 210 Q HN 0.698 nan 8.270 nan 0.000 0.452 211 L N 5.970 127.179 121.223 -0.023 0.000 2.343 211 L HA 0.411 4.753 4.340 0.003 0.000 0.278 211 L C -0.103 176.767 176.870 0.001 0.000 0.996 211 L CA 0.025 54.866 54.840 0.002 0.000 0.831 211 L CB 0.869 42.934 42.059 0.010 0.000 1.232 211 L HN 1.089 nan 8.230 nan 0.000 0.413 212 L N 3.179 124.410 121.223 0.013 0.000 5.323 212 L HA -0.472 3.870 4.340 0.003 0.000 0.053 212 L C 0.148 176.994 176.870 -0.039 0.000 3.097 212 L CA 2.155 56.995 54.840 0.002 0.000 1.447 212 L CB -0.546 41.523 42.059 0.016 0.000 2.992 212 L HN 0.900 nan 8.230 nan 0.000 0.968 213 N N -0.215 118.451 118.700 -0.058 0.000 2.282 213 N HA 0.265 5.006 4.740 0.003 0.000 0.240 213 N C -0.983 174.427 175.510 -0.166 0.000 1.182 213 N CA -0.103 52.884 53.050 -0.106 0.000 0.874 213 N CB 0.720 39.160 38.487 -0.079 0.000 1.126 213 N HN 0.325 nan 8.380 nan 0.000 0.516 214 E N 0.002 120.114 120.200 -0.147 0.000 2.312 214 E HA 0.290 4.642 4.350 0.003 0.000 0.267 214 E C -1.125 175.394 176.600 -0.134 0.000 0.894 214 E CA -0.843 55.463 56.400 -0.156 0.000 0.773 214 E CB 1.525 31.191 29.700 -0.057 0.000 1.241 214 E HN 0.053 nan 8.360 nan 0.000 0.432 215 Y N 0.709 120.983 120.300 -0.043 0.000 2.309 215 Y HA 0.325 4.877 4.550 0.003 0.000 0.327 215 Y C 0.459 176.325 175.900 -0.056 0.000 1.172 215 Y CA -0.669 57.370 58.100 -0.102 0.000 1.280 215 Y CB 0.887 39.273 38.460 -0.124 0.000 1.234 215 Y HN 0.232 nan 8.280 nan 0.000 0.512 216 V N -0.567 119.385 119.914 0.063 0.000 3.130 216 V HA 0.999 5.120 4.120 0.003 0.000 0.310 216 V C -0.766 175.334 176.094 0.011 0.000 1.158 216 V CA -1.552 60.770 62.300 0.037 0.000 1.029 216 V CB 1.586 33.373 31.823 -0.060 0.000 1.057 216 V HN 0.884 nan 8.190 nan 0.000 0.436 217 A N 1.562 124.433 122.820 0.085 0.000 2.290 217 A HA 0.817 5.139 4.320 0.003 0.000 0.310 217 A C -0.496 177.061 177.584 -0.045 0.000 1.202 217 A CA -0.597 51.498 52.037 0.096 0.000 0.837 217 A CB 1.140 20.257 19.000 0.195 0.000 1.139 217 A HN 1.455 nan 8.150 nan 0.000 0.509 218 V N 3.363 123.223 119.914 -0.091 0.000 2.350 218 V HA 0.306 4.427 4.120 0.003 0.000 0.285 218 V C 0.161 176.200 176.094 -0.091 0.000 1.014 218 V CA -0.544 61.612 62.300 -0.240 0.000 0.831 218 V CB 1.137 32.597 31.823 -0.606 0.000 1.000 218 V HN 0.914 nan 8.190 nan 0.000 0.433 219 K N 5.440 125.839 120.400 -0.003 0.000 2.211 219 K HA 0.624 4.946 4.320 0.003 0.000 0.275 219 K C -0.952 175.717 176.600 0.115 0.000 1.024 219 K CA -0.399 55.919 56.287 0.052 0.000 0.887 219 K CB 0.848 33.410 32.500 0.105 0.000 1.084 219 K HN 0.630 nan 8.250 nan 0.000 0.463 220 I N 5.658 126.266 120.570 0.063 0.000 2.382 220 I HA 0.271 4.443 4.170 0.003 0.000 0.286 220 I C -0.908 175.324 176.117 0.192 0.000 1.002 220 I CA -0.853 60.574 61.300 0.211 0.000 1.135 220 I CB 0.845 38.955 38.000 0.183 0.000 1.288 220 I HN 0.472 nan 8.210 nan 0.000 0.448 221 F N 6.919 126.999 119.950 0.216 0.000 2.421 221 F HA 0.480 5.009 4.527 0.003 0.000 0.337 221 F C -1.998 173.879 175.800 0.128 0.000 1.105 221 F CA -2.612 55.504 58.000 0.194 0.000 1.049 221 F CB 0.612 39.744 39.000 0.220 0.000 1.139 221 F HN 0.228 nan 8.300 nan 0.000 0.479 222 P HA 0.107 nan 4.420 nan 0.000 0.269 222 P C 1.274 178.675 177.300 0.168 0.000 1.215 222 P CA -0.145 63.072 63.100 0.194 0.000 0.780 222 P CB 0.867 32.667 31.700 0.166 0.000 0.898 223 I N 1.521 122.149 120.570 0.096 0.000 2.248 223 I HA -0.337 3.835 4.170 0.003 0.000 0.248 223 I C 1.984 178.146 176.117 0.074 0.000 1.107 223 I CA 1.607 62.938 61.300 0.052 0.000 1.373 223 I CB -0.167 37.849 38.000 0.027 0.000 1.055 223 I HN 0.386 nan 8.210 nan 0.000 0.418 224 Q N -0.429 119.430 119.800 0.098 0.000 2.364 224 Q HA -0.194 4.147 4.340 0.003 0.000 0.207 224 Q C 0.439 176.516 176.000 0.129 0.000 0.970 224 Q CA 1.327 57.191 55.803 0.101 0.000 0.888 224 Q CB -0.448 28.351 28.738 0.101 0.000 0.951 224 Q HN 0.556 nan 8.270 nan 0.000 0.469 225 D N 1.022 121.532 120.400 0.183 0.000 2.424 225 D HA 0.064 4.705 4.640 0.003 0.000 0.220 225 D C 1.248 177.645 176.300 0.162 0.000 1.150 225 D CA -0.085 54.050 54.000 0.225 0.000 0.831 225 D CB 0.322 41.386 40.800 0.440 0.000 0.981 225 D HN 0.341 nan 8.370 nan 0.000 0.500 226 K N 1.238 121.699 120.400 0.102 0.000 2.127 226 K HA -0.265 4.056 4.320 0.003 0.000 0.208 226 K C 1.854 178.520 176.600 0.111 0.000 1.047 226 K CA 1.330 57.662 56.287 0.075 0.000 0.927 226 K CB 0.117 32.643 32.500 0.043 0.000 0.716 226 K HN 0.082 nan 8.250 nan 0.000 0.450 227 Q N 0.018 119.844 119.800 0.043 0.000 2.135 227 Q HA -0.145 4.197 4.340 0.003 0.000 0.204 227 Q C 1.742 177.694 176.000 -0.080 0.000 0.981 227 Q CA 1.949 57.748 55.803 -0.005 0.000 0.856 227 Q CB 0.045 28.762 28.738 -0.034 0.000 0.902 227 Q HN 0.329 nan 8.270 nan 0.000 0.425 228 S N -0.217 115.383 115.700 -0.166 0.000 2.395 228 S HA -0.117 4.355 4.470 0.003 0.000 0.225 228 S C 0.997 175.508 174.600 -0.149 0.000 1.027 228 S CA 0.798 58.838 58.200 -0.265 0.000 0.965 228 S CB -0.443 62.359 63.200 -0.663 0.000 0.812 228 S HN 0.607 nan 8.310 nan 0.000 0.482 229 W N 2.726 123.649 121.300 -0.629 0.000 2.333 229 W HA -0.250 4.412 4.660 0.003 0.000 0.316 229 W C 2.410 178.766 176.519 -0.271 0.000 1.215 229 W CA 2.022 58.810 57.345 -0.928 0.000 1.278 229 W CB -0.658 28.187 29.460 -1.025 0.000 1.154 229 W HN 0.230 nan 8.180 nan 0.000 0.486 230 Q N 0.730 120.515 119.800 -0.024 0.000 2.084 230 Q HA -0.255 4.087 4.340 0.003 0.000 0.202 230 Q C 1.966 177.853 176.000 -0.189 0.000 0.978 230 Q CA 2.384 58.102 55.803 -0.140 0.000 0.844 230 Q CB -0.965 27.819 28.738 0.077 0.000 0.898 230 Q HN 0.438 nan 8.270 nan 0.000 0.426 231 N N -0.224 118.400 118.700 -0.126 0.000 2.084 231 N HA -0.203 4.539 4.740 0.003 0.000 0.190 231 N C 1.592 177.050 175.510 -0.086 0.000 1.030 231 N CA 1.621 54.609 53.050 -0.104 0.000 0.849 231 N CB -0.155 38.282 38.487 -0.084 0.000 1.012 231 N HN 0.437 nan 8.380 nan 0.000 0.423 232 E N -1.291 118.879 120.200 -0.049 0.000 2.051 232 E HA -0.239 4.113 4.350 0.003 0.000 0.192 232 E C 1.646 178.272 176.600 0.043 0.000 0.991 232 E CA 0.869 57.303 56.400 0.056 0.000 0.799 232 E CB -0.293 29.543 29.700 0.227 0.000 0.748 232 E HN 0.436 nan 8.360 nan 0.000 0.449 233 Y N 1.826 121.953 120.300 -0.289 0.000 2.165 233 Y HA -0.216 4.336 4.550 0.003 0.000 0.286 233 Y C 1.773 177.494 175.900 -0.299 0.000 1.155 233 Y CA 1.956 59.844 58.100 -0.354 0.000 1.164 233 Y CB -0.428 37.621 38.460 -0.684 0.000 0.978 233 Y HN 0.153 nan 8.280 nan 0.000 0.513 234 E N -1.002 119.083 120.200 -0.191 0.000 2.077 234 E HA -0.166 4.186 4.350 0.003 0.000 0.193 234 E C 2.338 178.821 176.600 -0.196 0.000 0.989 234 E CA 1.548 57.806 56.400 -0.236 0.000 0.800 234 E CB -0.235 29.344 29.700 -0.203 0.000 0.746 234 E HN 0.245 nan 8.360 nan 0.000 0.452 235 V N 0.485 120.283 119.914 -0.194 0.000 2.287 235 V HA -0.268 3.854 4.120 0.003 0.000 0.248 235 V C 1.839 177.742 176.094 -0.318 0.000 1.053 235 V CA 1.739 63.872 62.300 -0.278 0.000 1.027 235 V CB -0.520 31.099 31.823 -0.340 0.000 0.646 235 V HN 0.311 nan 8.190 nan 0.000 0.447 236 Y N 0.423 120.538 120.300 -0.309 0.000 2.574 236 Y HA -0.076 4.476 4.550 0.003 0.000 0.294 236 Y C 2.542 178.206 175.900 -0.393 0.000 1.142 236 Y CA 1.061 58.907 58.100 -0.423 0.000 1.314 236 Y CB -0.309 37.706 38.460 -0.741 0.000 0.991 236 Y HN 0.227 nan 8.280 nan 0.000 0.555 237 S N -0.586 115.015 115.700 -0.165 0.000 2.556 237 S HA 0.175 4.647 4.470 0.003 0.000 0.216 237 S C 0.650 175.188 174.600 -0.102 0.000 0.970 237 S CA -0.179 57.936 58.200 -0.142 0.000 0.912 237 S CB -0.128 62.944 63.200 -0.213 0.000 0.790 237 S HN 0.123 nan 8.310 nan 0.000 0.504 238 L N 2.202 123.361 121.223 -0.108 0.000 2.473 238 L HA 0.221 4.563 4.340 0.003 0.000 0.268 238 L C -2.318 174.533 176.870 -0.031 0.000 1.215 238 L CA -1.965 52.826 54.840 -0.081 0.000 0.823 238 L CB -0.359 41.636 42.059 -0.106 0.000 1.099 238 L HN -0.087 nan 8.230 nan 0.000 0.483 239 P HA 0.046 nan 4.420 nan 0.000 0.268 239 P C 0.500 177.830 177.300 0.049 0.000 1.205 239 P CA 0.520 63.635 63.100 0.025 0.000 0.771 239 P CB 0.634 32.352 31.700 0.031 0.000 0.858 240 G N 2.564 111.421 108.800 0.096 0.000 2.179 240 G HA2 -0.258 3.703 3.960 0.003 0.000 0.257 240 G HA3 -0.258 3.703 3.960 0.003 0.000 0.257 240 G C 0.412 175.476 174.900 0.274 0.000 1.010 240 G CA -0.273 44.938 45.100 0.185 0.000 0.736 240 G HN 0.444 nan 8.290 nan 0.000 0.513 241 M N 0.249 119.958 119.600 0.182 0.000 3.310 241 M HA 0.294 4.776 4.480 0.003 0.000 0.233 241 M C 0.608 177.051 176.300 0.237 0.000 1.267 241 M CA 0.333 55.752 55.300 0.198 0.000 1.301 241 M CB -0.248 32.401 32.600 0.081 0.000 1.186 241 M HN 0.361 nan 8.290 nan 0.000 0.515 242 K N 0.808 121.341 120.400 0.221 0.000 2.507 242 K HA 0.394 4.715 4.320 0.003 0.000 0.252 242 K C -1.466 175.212 176.600 0.131 0.000 0.943 242 K CA -0.398 55.997 56.287 0.180 0.000 0.808 242 K CB 1.893 34.477 32.500 0.141 0.000 1.142 242 K HN 0.326 nan 8.250 nan 0.000 0.426 243 H N 2.276 121.320 119.070 -0.043 0.000 3.094 243 H HA -0.006 4.551 4.556 0.002 0.000 0.335 243 H C -0.267 175.010 175.328 -0.086 0.000 1.254 243 H CA -0.219 55.711 56.048 -0.196 0.000 1.240 243 H CB 2.194 31.656 29.762 -0.499 0.000 1.936 243 H HN 0.899 nan 8.280 nan 0.000 0.536 244 E N 2.489 122.512 120.200 -0.295 0.000 2.171 244 E HA -0.190 4.161 4.350 0.003 0.000 0.197 244 E C -0.050 176.573 176.600 0.038 0.000 0.997 244 E CA 1.956 58.282 56.400 -0.124 0.000 0.810 244 E CB 0.153 29.720 29.700 -0.221 0.000 0.738 244 E HN 0.570 nan 8.360 nan 0.000 0.467 245 N N -0.324 118.529 118.700 0.254 0.000 2.238 245 N HA 0.158 4.900 4.740 0.003 0.000 0.222 245 N C -0.960 174.660 175.510 0.182 0.000 1.133 245 N CA -0.259 52.905 53.050 0.190 0.000 0.854 245 N CB 0.907 39.484 38.487 0.150 0.000 1.041 245 N HN 0.020 nan 8.380 nan 0.000 0.510 246 I N 1.566 122.278 120.570 0.238 0.000 2.406 246 I HA 0.219 4.391 4.170 0.003 0.000 0.290 246 I C -0.122 176.208 176.117 0.355 0.000 0.999 246 I CA -1.188 60.295 61.300 0.305 0.000 1.124 246 I CB 1.453 39.625 38.000 0.286 0.000 1.289 246 I HN 0.032 nan 8.210 nan 0.000 0.441 247 L N 6.471 127.954 121.223 0.433 0.000 2.601 247 L HA -0.029 4.313 4.340 0.003 0.000 0.277 247 L C 0.676 177.801 176.870 0.425 0.000 1.219 247 L CA 0.679 55.772 54.840 0.420 0.000 0.915 247 L CB 0.073 42.383 42.059 0.419 0.000 1.160 247 L HN 0.721 nan 8.230 nan 0.000 0.494 248 Q N 4.363 124.328 119.800 0.276 0.000 2.286 248 Q HA 0.075 4.417 4.340 0.003 0.000 0.267 248 Q C -0.822 175.210 176.000 0.053 0.000 1.028 248 Q CA -0.340 55.566 55.803 0.173 0.000 0.901 248 Q CB 0.330 29.138 28.738 0.117 0.000 1.183 248 Q HN 0.646 nan 8.270 nan 0.000 0.392 249 F N 5.493 125.278 119.950 -0.274 0.000 2.495 249 F HA 0.162 4.690 4.527 0.003 0.000 0.365 249 F C 0.139 175.822 175.800 -0.196 0.000 1.090 249 F CA 0.080 57.773 58.000 -0.510 0.000 1.235 249 F CB 0.534 38.974 39.000 -0.935 0.000 1.119 249 F HN 0.637 nan 8.300 nan 0.000 0.562 250 I N 3.352 123.429 120.570 -0.822 0.000 3.300 250 I HA 0.347 4.518 4.170 0.003 0.000 0.279 250 I C 1.020 176.637 176.117 -0.832 0.000 1.172 250 I CA 0.405 61.349 61.300 -0.592 0.000 1.431 250 I CB 0.122 37.928 38.000 -0.322 0.000 1.240 250 I HN 0.713 nan 8.210 nan 0.000 0.453 251 G N 0.582 108.617 108.800 -1.276 0.000 2.387 251 G HA2 0.652 4.613 3.960 0.003 0.000 0.294 251 G HA3 0.652 4.613 3.960 0.003 0.000 0.294 251 G C -2.072 172.605 174.900 -0.373 0.000 1.509 251 G CA 0.042 44.753 45.100 -0.648 0.000 0.806 251 G HN 0.212 nan 8.290 nan 0.000 0.546 252 A N 0.018 122.813 122.820 -0.041 0.000 2.475 252 A HA 0.944 5.266 4.320 0.003 0.000 0.301 252 A C -0.775 176.943 177.584 0.222 0.000 1.059 252 A CA -0.506 51.513 52.037 -0.030 0.000 0.710 252 A CB 2.235 20.747 19.000 -0.813 0.000 1.288 252 A HN 0.891 nan 8.150 nan 0.000 0.408 253 E N 0.909 121.413 120.200 0.506 0.000 2.335 253 E HA 0.306 4.658 4.350 0.003 0.000 0.280 253 E C -1.462 175.297 176.600 0.265 0.000 0.918 253 E CA -0.533 56.118 56.400 0.418 0.000 0.765 253 E CB 1.627 31.534 29.700 0.346 0.000 1.218 253 E HN 0.588 nan 8.360 nan 0.000 0.425 254 K N 4.035 124.521 120.400 0.143 0.000 2.262 254 K HA 0.376 4.698 4.320 0.003 0.000 0.282 254 K C -0.605 175.913 176.600 -0.136 0.000 1.066 254 K CA -0.141 56.054 56.287 -0.152 0.000 0.901 254 K CB 0.680 33.111 32.500 -0.114 0.000 1.089 254 K HN 0.424 nan 8.250 nan 0.000 0.476 255 R N 1.825 122.176 120.500 -0.248 0.000 2.905 255 R HA 0.553 4.894 4.340 0.003 0.000 0.260 255 R C 0.079 176.244 176.300 -0.223 0.000 1.086 255 R CA -0.351 55.585 56.100 -0.273 0.000 0.978 255 R CB 1.649 31.641 30.300 -0.513 0.000 1.215 255 R HN 0.849 nan 8.270 nan 0.000 0.480 256 G N 0.227 108.916 108.800 -0.185 0.000 2.523 256 G HA2 -0.309 3.653 3.960 0.003 0.000 0.271 256 G HA3 -0.309 3.653 3.960 0.003 0.000 0.271 256 G C -0.295 174.553 174.900 -0.087 0.000 1.146 256 G CA 0.129 45.154 45.100 -0.124 0.000 0.961 256 G HN 0.909 nan 8.290 nan 0.000 0.549 257 T N -3.390 111.123 114.554 -0.069 0.000 2.887 257 T HA 0.708 5.059 4.350 0.003 0.000 0.292 257 T C 1.470 176.141 174.700 -0.048 0.000 1.087 257 T CA 0.934 63.004 62.100 -0.050 0.000 1.009 257 T CB 1.413 70.260 68.868 -0.034 0.000 1.203 257 T HN 2.022 nan 8.240 nan 0.000 0.518 258 S N 0.282 115.961 115.700 -0.036 0.000 2.515 258 S HA -0.066 4.405 4.470 0.003 0.000 0.231 258 S C 1.959 176.546 174.600 -0.023 0.000 0.987 258 S CA 0.892 59.073 58.200 -0.030 0.000 0.936 258 S CB -1.087 62.101 63.200 -0.020 0.000 0.766 258 S HN 1.077 nan 8.310 nan 0.000 0.528 259 V N -0.981 118.922 119.914 -0.019 0.000 2.374 259 V HA 0.213 4.335 4.120 0.003 0.000 0.241 259 V C 0.113 176.201 176.094 -0.011 0.000 1.034 259 V CA 0.835 63.128 62.300 -0.011 0.000 1.037 259 V CB -0.619 31.200 31.823 -0.007 0.000 0.682 259 V HN 0.211 nan 8.190 nan 0.000 0.463 260 D N 1.968 122.357 120.400 -0.017 0.000 2.505 260 D HA 0.446 5.088 4.640 0.003 0.000 0.242 260 D C -0.484 175.795 176.300 -0.035 0.000 1.136 260 D CA 0.016 54.007 54.000 -0.015 0.000 0.954 260 D CB 1.274 42.069 40.800 -0.009 0.000 1.002 260 D HN 0.305 nan 8.370 nan 0.000 0.512 261 V N 1.886 121.773 119.914 -0.044 0.000 2.530 261 V HA 0.136 4.258 4.120 0.003 0.000 0.282 261 V C 0.466 176.508 176.094 -0.086 0.000 1.048 261 V CA -0.485 61.763 62.300 -0.087 0.000 0.997 261 V CB 1.382 33.139 31.823 -0.109 0.000 0.987 261 V HN 0.231 nan 8.190 nan 0.000 0.477 262 D N 5.210 125.527 120.400 -0.138 0.000 2.329 262 D HA 0.472 5.113 4.640 0.003 0.000 0.232 262 D C -0.443 175.741 176.300 -0.193 0.000 1.088 262 D CA -0.091 53.844 54.000 -0.108 0.000 0.835 262 D CB 2.020 42.686 40.800 -0.224 0.000 1.078 262 D HN 0.360 nan 8.370 nan 0.000 0.495 263 L N 2.547 123.732 121.223 -0.064 0.000 2.276 263 L HA 0.406 4.748 4.340 0.003 0.000 0.286 263 L C -0.741 176.326 176.870 0.329 0.000 1.024 263 L CA -0.841 53.805 54.840 -0.323 0.000 0.826 263 L CB 1.056 42.657 42.059 -0.765 0.000 1.211 263 L HN 0.173 nan 8.230 nan 0.000 0.422 264 W N 4.898 126.264 121.300 0.110 0.000 2.587 264 W HA 0.633 5.295 4.660 0.003 0.000 0.324 264 W C -0.773 176.052 176.519 0.510 0.000 1.040 264 W CA -0.963 56.560 57.345 0.296 0.000 1.222 264 W CB 1.658 31.201 29.460 0.138 0.000 1.381 264 W HN 0.201 nan 8.180 nan 0.000 0.483 265 L N 4.941 126.544 121.223 0.633 0.000 2.381 265 L HA 0.616 4.958 4.340 0.003 0.000 0.274 265 L C -0.987 175.976 176.870 0.155 0.000 0.988 265 L CA -0.495 54.603 54.840 0.430 0.000 0.824 265 L CB 1.115 43.515 42.059 0.568 0.000 1.263 265 L HN 0.274 nan 8.230 nan 0.000 0.410 266 I N 4.253 124.781 120.570 -0.071 0.000 2.378 266 I HA 0.461 4.633 4.170 0.003 0.000 0.291 266 I C 0.133 176.108 176.117 -0.238 0.000 0.992 266 I CA -0.299 60.862 61.300 -0.231 0.000 1.154 266 I CB 1.923 39.634 38.000 -0.481 0.000 1.315 266 I HN 0.625 nan 8.210 nan 0.000 0.448 267 T N 2.308 116.799 114.554 -0.106 0.000 2.888 267 T HA 0.777 5.129 4.350 0.003 0.000 0.288 267 T C 0.056 174.724 174.700 -0.053 0.000 1.063 267 T CA -0.892 61.169 62.100 -0.066 0.000 1.010 267 T CB 1.651 70.567 68.868 0.080 0.000 1.214 267 T HN 0.593 nan 8.240 nan 0.000 0.533 268 A N 0.578 123.368 122.820 -0.051 0.000 2.507 268 A HA 0.478 4.799 4.320 0.003 0.000 0.235 268 A C -0.473 177.033 177.584 -0.129 0.000 1.070 268 A CA -0.300 51.669 52.037 -0.112 0.000 0.768 268 A CB -0.572 18.309 19.000 -0.199 0.000 1.011 268 A HN 0.818 nan 8.150 nan 0.000 0.502 269 F N 1.883 121.657 119.950 -0.294 0.000 2.458 269 F HA 0.508 5.037 4.527 0.003 0.000 0.336 269 F C -0.231 175.360 175.800 -0.349 0.000 1.114 269 F CA -0.449 57.412 58.000 -0.231 0.000 0.987 269 F CB 1.329 40.278 39.000 -0.085 0.000 1.130 269 F HN 0.584 nan 8.300 nan 0.000 0.458 270 H N 5.586 124.203 119.070 -0.756 0.000 2.587 270 H HA 0.200 4.758 4.556 0.003 0.000 0.325 270 H C 0.381 175.259 175.328 -0.749 0.000 1.012 270 H CA -0.308 55.441 56.048 -0.498 0.000 1.213 270 H CB 1.720 31.307 29.762 -0.291 0.000 1.431 270 H HN 0.790 nan 8.280 nan 0.000 0.492 271 E N 2.004 122.057 120.200 -0.245 0.000 2.204 271 E HA -0.091 4.261 4.350 0.003 0.000 0.194 271 E C 1.166 177.732 176.600 -0.056 0.000 0.989 271 E CA 0.615 56.969 56.400 -0.076 0.000 0.824 271 E CB 0.353 30.150 29.700 0.162 0.000 0.756 271 E HN 0.420 nan 8.360 nan 0.000 0.477 272 K N 0.154 120.524 120.400 -0.050 0.000 2.439 272 K HA -0.018 4.304 4.320 0.003 0.000 0.197 272 K C 0.987 177.573 176.600 -0.024 0.000 1.041 272 K CA 0.406 56.692 56.287 -0.001 0.000 0.970 272 K CB 0.107 32.586 32.500 -0.035 0.000 0.773 272 K HN 0.197 nan 8.250 nan 0.000 0.479 273 G N 1.028 109.754 108.800 -0.122 0.000 2.562 273 G HA2 -0.316 3.646 3.960 0.003 0.000 0.250 273 G HA3 -0.316 3.646 3.960 0.003 0.000 0.250 273 G C -0.140 174.706 174.900 -0.091 0.000 1.269 273 G CA -0.111 44.918 45.100 -0.119 0.000 0.919 273 G HN 0.388 nan 8.290 nan 0.000 0.574 274 S N -0.629 115.033 115.700 -0.064 0.000 2.614 274 S HA 0.480 4.951 4.470 0.003 0.000 0.265 274 S C 1.570 176.147 174.600 -0.038 0.000 1.303 274 S CA 0.364 58.529 58.200 -0.059 0.000 1.000 274 S CB 1.553 64.726 63.200 -0.046 0.000 0.935 274 S HN 1.905 nan 8.310 nan 0.000 0.551 275 L N 1.946 123.139 121.223 -0.051 0.000 2.081 275 L HA -0.080 4.262 4.340 0.003 0.000 0.212 275 L C 2.650 179.503 176.870 -0.028 0.000 1.080 275 L CA 2.372 57.200 54.840 -0.020 0.000 0.754 275 L CB -1.416 40.623 42.059 -0.033 0.000 0.893 275 L HN 0.963 nan 8.230 nan 0.000 0.433 276 S N -0.908 114.755 115.700 -0.060 0.000 2.348 276 S HA -0.203 4.268 4.470 0.003 0.000 0.221 276 S C 1.720 176.162 174.600 -0.262 0.000 1.033 276 S CA 1.489 59.590 58.200 -0.166 0.000 1.010 276 S CB -0.421 62.766 63.200 -0.021 0.000 0.891 276 S HN 0.610 nan 8.310 nan 0.000 0.442 277 D N 0.165 120.495 120.400 -0.116 0.000 2.123 277 D HA -0.122 4.519 4.640 0.003 0.000 0.196 277 D C 1.628 177.871 176.300 -0.094 0.000 0.992 277 D CA 1.164 55.107 54.000 -0.095 0.000 0.833 277 D CB -0.440 40.338 40.800 -0.038 0.000 0.954 277 D HN 0.514 nan 8.370 nan 0.000 0.455 278 F N 1.299 121.141 119.950 -0.181 0.000 2.113 278 F HA -0.042 4.486 4.527 0.002 0.000 0.297 278 F C 2.216 177.905 175.800 -0.184 0.000 1.103 278 F CA 0.894 58.803 58.000 -0.152 0.000 1.248 278 F CB -0.239 38.684 39.000 -0.128 0.000 0.999 278 F HN -0.159 nan 8.300 nan 0.000 0.475 279 L N -0.006 121.092 121.223 -0.209 0.000 2.291 279 L HA -0.149 4.193 4.340 0.003 0.000 0.214 279 L C 2.219 178.829 176.870 -0.434 0.000 1.120 279 L CA 0.970 55.615 54.840 -0.325 0.000 0.799 279 L CB -0.556 41.351 42.059 -0.253 0.000 0.925 279 L HN 0.094 nan 8.230 nan 0.000 0.446 280 K N 0.135 120.221 120.400 -0.523 0.000 2.097 280 K HA -0.103 4.219 4.320 0.003 0.000 0.206 280 K C 1.859 178.356 176.600 -0.173 0.000 1.049 280 K CA 1.459 57.563 56.287 -0.306 0.000 0.933 280 K CB -0.068 32.293 32.500 -0.232 0.000 0.717 280 K HN 0.292 nan 8.250 nan 0.000 0.442 281 A N 0.068 122.739 122.820 -0.248 0.000 2.324 281 A HA 0.155 4.477 4.320 0.003 0.000 0.220 281 A C 0.016 177.421 177.584 -0.297 0.000 1.209 281 A CA -0.242 51.664 52.037 -0.218 0.000 0.918 281 A CB 0.324 19.209 19.000 -0.190 0.000 0.959 281 A HN 0.108 nan 8.150 nan 0.000 0.507 282 N N -0.341 118.083 118.700 -0.459 0.000 2.284 282 N HA 0.477 5.219 4.740 0.003 0.000 0.289 282 N C -0.923 174.363 175.510 -0.374 0.000 1.179 282 N CA -0.168 52.556 53.050 -0.543 0.000 0.774 282 N CB 2.648 40.438 38.487 -1.161 0.000 1.548 282 N HN 0.151 nan 8.380 nan 0.000 0.473 283 V N -1.598 118.186 119.914 -0.217 0.000 3.093 283 V HA 0.830 4.951 4.120 0.003 0.000 0.320 283 V C 0.136 176.211 176.094 -0.031 0.000 1.093 283 V CA -0.685 61.555 62.300 -0.100 0.000 1.016 283 V CB 1.455 33.248 31.823 -0.050 0.000 1.096 283 V HN 0.423 nan 8.190 nan 0.000 0.452 284 V N 0.156 120.078 119.914 0.014 0.000 2.656 284 V HA 0.807 4.929 4.120 0.003 0.000 0.307 284 V C 0.317 176.422 176.094 0.018 0.000 1.051 284 V CA 0.109 62.439 62.300 0.050 0.000 0.893 284 V CB 0.829 32.690 31.823 0.063 0.000 0.999 284 V HN 1.529 nan 8.190 nan 0.000 0.426 285 S N 4.487 120.204 115.700 0.029 0.000 2.598 285 S HA 0.045 4.516 4.470 0.003 0.000 0.256 285 S C 0.934 175.573 174.600 0.064 0.000 1.350 285 S CA 0.302 58.532 58.200 0.051 0.000 0.984 285 S CB 0.345 63.579 63.200 0.056 0.000 0.930 285 S HN 1.196 nan 8.310 nan 0.000 0.577 286 W N 1.780 123.030 121.300 -0.083 0.000 2.335 286 W HA -0.199 4.463 4.660 0.003 0.000 0.311 286 W C 1.609 178.104 176.519 -0.040 0.000 1.213 286 W CA 1.724 59.011 57.345 -0.098 0.000 1.274 286 W CB -0.528 28.895 29.460 -0.061 0.000 1.148 286 W HN 0.723 nan 8.180 nan 0.000 0.498 287 N N 0.603 119.219 118.700 -0.139 0.000 2.270 287 N HA -0.144 4.597 4.740 0.003 0.000 0.181 287 N C 1.474 176.857 175.510 -0.210 0.000 1.016 287 N CA 1.453 54.352 53.050 -0.251 0.000 0.870 287 N CB -0.363 38.083 38.487 -0.069 0.000 0.979 287 N HN 0.422 nan 8.380 nan 0.000 0.431 288 E N 1.209 121.333 120.200 -0.126 0.000 2.072 288 E HA -0.118 4.233 4.350 0.003 0.000 0.191 288 E C 2.108 178.629 176.600 -0.131 0.000 0.985 288 E CA 0.437 56.782 56.400 -0.091 0.000 0.801 288 E CB -0.049 29.633 29.700 -0.029 0.000 0.750 288 E HN 0.239 nan 8.360 nan 0.000 0.452 289 L N 0.599 121.700 121.223 -0.204 0.000 2.017 289 L HA -0.221 4.120 4.340 0.003 0.000 0.208 289 L C 2.251 178.904 176.870 -0.361 0.000 1.073 289 L CA 1.394 56.078 54.840 -0.259 0.000 0.745 289 L CB -0.232 41.662 42.059 -0.274 0.000 0.894 289 L HN 0.246 nan 8.230 nan 0.000 0.432 290 C N -0.490 118.472 119.300 -0.563 0.000 2.413 290 C HA -0.223 4.239 4.460 0.003 0.000 0.276 290 C C 2.629 177.462 174.990 -0.262 0.000 1.248 290 C CA 1.235 59.946 59.018 -0.512 0.000 1.742 290 C CB -1.422 25.924 27.740 -0.656 0.000 2.017 290 C HN 0.732 nan 8.230 nan 0.000 0.481 291 H N 0.491 119.398 119.070 -0.273 0.000 2.353 291 H HA -0.052 4.505 4.556 0.002 0.000 0.300 291 H C 1.921 177.141 175.328 -0.181 0.000 1.090 291 H CA 1.850 57.780 56.048 -0.196 0.000 1.327 291 H CB -0.213 29.446 29.762 -0.171 0.000 1.383 291 H HN 0.446 nan 8.280 nan 0.000 0.508 292 I N -0.024 120.429 120.570 -0.194 0.000 2.252 292 I HA -0.208 3.964 4.170 0.003 0.000 0.245 292 I C 2.715 178.695 176.117 -0.229 0.000 1.102 292 I CA 0.955 62.117 61.300 -0.231 0.000 1.385 292 I CB -0.446 37.452 38.000 -0.169 0.000 1.064 292 I HN 0.410 nan 8.210 nan 0.000 0.414 293 A N 0.391 123.086 122.820 -0.208 0.000 1.902 293 A HA -0.268 4.053 4.320 0.003 0.000 0.217 293 A C 2.342 179.822 177.584 -0.173 0.000 1.181 293 A CA 1.977 53.908 52.037 -0.177 0.000 0.623 293 A CB -0.673 18.218 19.000 -0.182 0.000 0.818 293 A HN 0.517 nan 8.150 nan 0.000 0.443 294 E N -0.119 119.960 120.200 -0.202 0.000 2.051 294 E HA -0.200 4.152 4.350 0.003 0.000 0.192 294 E C 2.102 178.596 176.600 -0.176 0.000 0.991 294 E CA 2.067 58.365 56.400 -0.169 0.000 0.799 294 E CB -0.271 29.331 29.700 -0.164 0.000 0.748 294 E HN 0.716 nan 8.360 nan 0.000 0.449 295 T N -0.577 113.817 114.554 -0.267 0.000 2.821 295 T HA -0.200 4.152 4.350 0.003 0.000 0.267 295 T C 2.045 176.655 174.700 -0.149 0.000 1.046 295 T CA 1.404 63.363 62.100 -0.235 0.000 1.139 295 T CB -0.370 68.270 68.868 -0.380 0.000 0.871 295 T HN 0.225 nan 8.240 nan 0.000 0.454 296 M N 1.554 121.059 119.600 -0.159 0.000 2.086 296 M HA 0.060 4.541 4.480 0.003 0.000 0.261 296 M C 2.611 178.852 176.300 -0.098 0.000 1.067 296 M CA 1.978 57.206 55.300 -0.121 0.000 1.116 296 M CB -0.542 31.984 32.600 -0.124 0.000 1.348 296 M HN 0.375 nan 8.290 nan 0.000 0.407 297 A N 0.529 123.291 122.820 -0.097 0.000 1.940 297 A HA -0.227 4.095 4.320 0.003 0.000 0.219 297 A C 2.199 179.746 177.584 -0.061 0.000 1.176 297 A CA 2.031 54.021 52.037 -0.079 0.000 0.631 297 A CB -0.843 18.116 19.000 -0.068 0.000 0.814 297 A HN 0.666 nan 8.150 nan 0.000 0.446 298 R N -0.664 119.808 120.500 -0.046 0.000 2.073 298 R HA -0.105 4.236 4.340 0.003 0.000 0.234 298 R C 2.303 178.595 176.300 -0.012 0.000 1.134 298 R CA 1.621 57.722 56.100 0.001 0.000 0.952 298 R CB -0.731 29.586 30.300 0.029 0.000 0.850 298 R HN 0.456 nan 8.270 nan 0.000 0.433 299 G N 1.074 109.857 108.800 -0.029 0.000 2.446 299 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 299 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 299 G C 1.263 176.135 174.900 -0.045 0.000 1.168 299 G CA 0.730 45.802 45.100 -0.047 0.000 0.771 299 G HN 0.299 nan 8.290 nan 0.000 0.551 300 L N 1.262 122.429 121.223 -0.094 0.000 2.109 300 L HA 0.268 4.610 4.340 0.003 0.000 0.207 300 L C 3.090 179.787 176.870 -0.288 0.000 1.086 300 L CA 1.852 56.562 54.840 -0.216 0.000 0.760 300 L CB -0.787 41.107 42.059 -0.275 0.000 0.910 300 L HN 0.244 nan 8.230 nan 0.000 0.437 301 A N -1.267 121.470 122.820 -0.139 0.000 1.883 301 A HA -0.324 3.998 4.320 0.003 0.000 0.217 301 A C 2.325 179.921 177.584 0.019 0.000 1.186 301 A CA 2.051 54.065 52.037 -0.038 0.000 0.624 301 A CB -1.256 17.750 19.000 0.010 0.000 0.822 301 A HN 0.594 nan 8.150 nan 0.000 0.444 302 Y N -0.346 119.872 120.300 -0.137 0.000 2.181 302 Y HA -0.155 4.397 4.550 0.002 0.000 0.288 302 Y C 2.077 177.923 175.900 -0.091 0.000 1.146 302 Y CA 1.824 59.824 58.100 -0.168 0.000 1.164 302 Y CB -0.286 37.889 38.460 -0.476 0.000 0.982 302 Y HN 0.258 nan 8.280 nan 0.000 0.515 303 L N -0.227 121.016 121.223 0.033 0.000 2.042 303 L HA -0.271 4.071 4.340 0.003 0.000 0.210 303 L C 2.195 179.133 176.870 0.114 0.000 1.076 303 L CA 2.153 57.022 54.840 0.050 0.000 0.749 303 L CB -0.838 41.304 42.059 0.139 0.000 0.893 303 L HN 0.352 nan 8.230 nan 0.000 0.432 304 H N -2.087 116.989 119.070 0.010 0.000 2.529 304 H HA 0.000 4.557 4.556 0.002 0.000 0.277 304 H C 0.349 175.663 175.328 -0.024 0.000 0.999 304 H CA 0.021 56.082 56.048 0.022 0.000 1.256 304 H CB 0.402 30.187 29.762 0.040 0.000 1.402 304 H HN 0.277 nan 8.280 nan 0.000 0.566 305 E N 1.662 121.884 120.200 0.037 0.000 2.259 305 E HA -0.021 4.331 4.350 0.003 0.000 0.281 305 E C -0.670 175.885 176.600 -0.074 0.000 1.027 305 E CA -0.402 55.977 56.400 -0.034 0.000 0.838 305 E CB 0.604 30.251 29.700 -0.089 0.000 1.066 305 E HN 0.153 nan 8.360 nan 0.000 0.401 306 D N 4.990 125.381 120.400 -0.015 0.000 2.339 306 D HA 0.104 4.745 4.640 0.003 0.000 0.256 306 D C -0.579 175.736 176.300 0.024 0.000 1.214 306 D CA -0.118 53.904 54.000 0.036 0.000 0.877 306 D CB 0.397 41.245 40.800 0.079 0.000 1.111 306 D HN 0.461 nan 8.370 nan 0.000 0.478 307 I N 6.716 127.296 120.570 0.016 0.000 2.537 307 I HA 0.210 4.382 4.170 0.003 0.000 0.276 307 I C -2.210 173.819 176.117 -0.147 0.000 1.063 307 I CA -1.862 59.401 61.300 -0.063 0.000 1.144 307 I CB 1.814 39.750 38.000 -0.108 0.000 1.252 307 I HN 0.137 nan 8.210 nan 0.000 0.480 308 P HA 0.189 nan 4.420 nan 0.000 0.274 308 P C 0.738 177.859 177.300 -0.298 0.000 1.246 308 P CA 0.299 62.963 63.100 -0.727 0.000 0.795 308 P CB 1.093 32.337 31.700 -0.761 0.000 1.006 309 G N -0.184 108.475 108.800 -0.235 0.000 2.137 309 G HA2 -0.210 3.752 3.960 0.003 0.000 0.237 309 G HA3 -0.210 3.752 3.960 0.003 0.000 0.237 309 G C -0.116 174.753 174.900 -0.052 0.000 1.002 309 G CA -0.229 44.805 45.100 -0.110 0.000 0.702 309 G HN 0.413 nan 8.290 nan 0.000 0.515 310 L N -0.732 120.469 121.223 -0.037 0.000 2.453 310 L HA 0.435 4.777 4.340 0.003 0.000 0.261 310 L C 1.965 178.841 176.870 0.010 0.000 1.179 310 L CA -0.069 54.774 54.840 0.005 0.000 0.813 310 L CB 0.490 42.566 42.059 0.028 0.000 1.110 310 L HN 0.102 nan 8.230 nan 0.000 0.466 311 K N 1.063 121.476 120.400 0.022 0.000 2.074 311 K HA -0.205 4.117 4.320 0.003 0.000 0.209 311 K C 1.222 177.835 176.600 0.022 0.000 1.048 311 K CA 2.011 58.310 56.287 0.021 0.000 0.926 311 K CB -0.032 32.484 32.500 0.027 0.000 0.713 311 K HN 0.797 nan 8.250 nan 0.000 0.444 312 D N -1.737 118.680 120.400 0.029 0.000 2.340 312 D HA 0.175 4.817 4.640 0.003 0.000 0.220 312 D C 0.892 177.206 176.300 0.024 0.000 1.039 312 D CA 0.633 54.650 54.000 0.027 0.000 0.866 312 D CB 0.334 41.155 40.800 0.035 0.000 0.913 312 D HN 0.323 nan 8.370 nan 0.000 0.523 313 G N -0.608 108.207 108.800 0.026 0.000 2.250 313 G HA2 -0.046 3.915 3.960 0.003 0.000 0.252 313 G HA3 -0.046 3.915 3.960 0.003 0.000 0.252 313 G C -1.612 173.328 174.900 0.066 0.000 1.325 313 G CA -0.800 44.324 45.100 0.040 0.000 1.091 313 G HN 0.437 nan 8.290 nan 0.000 0.476 314 H N 0.920 119.975 119.070 -0.025 0.000 2.551 314 H HA 0.610 5.168 4.556 0.003 0.000 0.321 314 H C 0.124 175.425 175.328 -0.045 0.000 1.028 314 H CA -0.629 55.400 56.048 -0.031 0.000 1.215 314 H CB 1.046 30.790 29.762 -0.031 0.000 1.414 314 H HN 0.555 nan 8.280 nan 0.000 0.480 315 K N 7.779 128.312 120.400 0.221 0.000 2.316 315 K HA 0.230 4.552 4.320 0.003 0.000 0.289 315 K C -2.663 173.984 176.600 0.079 0.000 1.070 315 K CA -1.858 54.473 56.287 0.073 0.000 0.928 315 K CB 0.808 33.285 32.500 -0.038 0.000 1.039 315 K HN 0.433 nan 8.250 nan 0.000 0.480 316 P HA 0.080 nan 4.420 nan 0.000 0.276 316 P C -0.881 176.403 177.300 -0.026 0.000 1.244 316 P CA -0.477 62.584 63.100 -0.065 0.000 0.801 316 P CB 0.986 32.624 31.700 -0.103 0.000 1.006 317 A N 2.576 125.402 122.820 0.009 0.000 2.540 317 A HA 0.264 4.586 4.320 0.003 0.000 0.239 317 A C 0.284 177.930 177.584 0.104 0.000 1.061 317 A CA 0.274 52.340 52.037 0.050 0.000 0.758 317 A CB -0.936 18.092 19.000 0.047 0.000 0.991 317 A HN 0.462 nan 8.150 nan 0.000 0.502 318 I N 2.071 122.717 120.570 0.128 0.000 2.436 318 I HA 0.281 4.453 4.170 0.003 0.000 0.289 318 I C 0.460 176.760 176.117 0.305 0.000 1.010 318 I CA -0.258 61.142 61.300 0.168 0.000 1.098 318 I CB 2.248 40.288 38.000 0.066 0.000 1.266 318 I HN 0.691 nan 8.210 nan 0.000 0.434 319 S N 4.155 120.067 115.700 0.353 0.000 2.562 319 S HA 0.269 4.741 4.470 0.003 0.000 0.275 319 S C 0.658 175.497 174.600 0.399 0.000 1.281 319 S CA -0.392 58.059 58.200 0.418 0.000 1.045 319 S CB 1.212 64.754 63.200 0.570 0.000 0.962 319 S HN 0.729 nan 8.310 nan 0.000 0.503 320 H N 3.278 122.553 119.070 0.342 0.000 2.370 320 H HA 0.122 4.680 4.556 0.003 0.000 0.304 320 H C 0.777 176.234 175.328 0.216 0.000 1.055 320 H CA 1.553 57.769 56.048 0.279 0.000 1.373 320 H CB 0.030 29.927 29.762 0.224 0.000 1.423 320 H HN 0.913 nan 8.280 nan 0.000 0.533 321 R N -0.482 120.238 120.500 0.367 0.000 3.840 321 R HA -0.165 4.177 4.340 0.003 0.000 0.464 321 R C -0.612 175.827 176.300 0.230 0.000 0.986 321 R CA 1.169 57.411 56.100 0.237 0.000 1.305 321 R CB -1.653 28.758 30.300 0.184 0.000 1.950 321 R HN 0.308 nan 8.270 nan 0.000 0.526 322 D N 0.351 120.998 120.400 0.412 0.000 3.100 322 D HA 0.202 4.844 4.640 0.003 0.000 0.350 322 D C -0.395 175.977 176.300 0.120 0.000 1.310 322 D CA -0.304 53.846 54.000 0.250 0.000 0.741 322 D CB 0.311 41.221 40.800 0.184 0.000 1.248 322 D HN 0.043 nan 8.370 nan 0.000 0.527 323 I N 2.495 123.060 120.570 -0.008 0.000 2.598 323 I HA 0.116 4.288 4.170 0.003 0.000 0.284 323 I C 0.762 176.621 176.117 -0.430 0.000 1.140 323 I CA 0.679 61.820 61.300 -0.266 0.000 1.420 323 I CB -0.132 37.780 38.000 -0.147 0.000 1.387 323 I HN 0.261 nan 8.210 nan 0.000 0.553 324 K N 2.440 122.550 120.400 -0.483 0.000 2.658 324 K HA 0.281 4.603 4.320 0.003 0.000 0.293 324 K C 0.346 176.785 176.600 -0.268 0.000 1.026 324 K CA -0.563 55.285 56.287 -0.732 0.000 0.871 324 K CB 0.796 32.712 32.500 -0.973 0.000 1.524 324 K HN 0.307 nan 8.250 nan 0.000 0.400 325 S N 0.219 115.883 115.700 -0.059 0.000 2.419 325 S HA -0.130 4.342 4.470 0.003 0.000 0.233 325 S C 1.265 175.859 174.600 -0.009 0.000 1.016 325 S CA 0.858 59.080 58.200 0.036 0.000 0.974 325 S CB -0.373 62.935 63.200 0.180 0.000 0.786 325 S HN 0.612 nan 8.310 nan 0.000 0.492 326 K N 1.139 121.532 120.400 -0.012 0.000 2.362 326 K HA 0.119 4.441 4.320 0.003 0.000 0.200 326 K C 0.486 177.054 176.600 -0.053 0.000 1.046 326 K CA 0.716 56.990 56.287 -0.022 0.000 0.952 326 K CB -0.155 32.343 32.500 -0.003 0.000 0.753 326 K HN 0.324 nan 8.250 nan 0.000 0.466 327 N N 0.476 119.121 118.700 -0.092 0.000 2.273 327 N HA 0.063 4.805 4.740 0.003 0.000 0.231 327 N C -1.146 174.287 175.510 -0.129 0.000 1.134 327 N CA 0.113 53.102 53.050 -0.102 0.000 0.856 327 N CB 1.142 39.564 38.487 -0.109 0.000 1.068 327 N HN -0.170 nan 8.380 nan 0.000 0.510 328 V N 1.876 121.725 119.914 -0.107 0.000 2.407 328 V HA 0.441 4.563 4.120 0.003 0.000 0.291 328 V C -0.022 176.015 176.094 -0.096 0.000 1.018 328 V CA -0.722 61.516 62.300 -0.103 0.000 0.842 328 V CB 2.083 33.842 31.823 -0.107 0.000 0.996 328 V HN -0.002 nan 8.190 nan 0.000 0.426 329 L N 5.517 126.679 121.223 -0.102 0.000 2.322 329 L HA 0.634 4.976 4.340 0.003 0.000 0.279 329 L C -0.621 176.104 176.870 -0.241 0.000 1.036 329 L CA -0.636 54.124 54.840 -0.134 0.000 0.807 329 L CB 1.728 43.752 42.059 -0.057 0.000 1.226 329 L HN 0.392 nan 8.230 nan 0.000 0.433 330 L N 2.834 123.892 121.223 -0.275 0.000 2.296 330 L HA 0.459 4.800 4.340 0.003 0.000 0.286 330 L C 0.132 176.776 176.870 -0.376 0.000 1.023 330 L CA -0.742 53.893 54.840 -0.343 0.000 0.812 330 L CB 1.531 43.344 42.059 -0.410 0.000 1.223 330 L HN 0.602 nan 8.230 nan 0.000 0.421 331 K N 1.431 121.590 120.400 -0.401 0.000 2.136 331 K HA 0.152 4.474 4.320 0.003 0.000 0.237 331 K C 0.635 177.149 176.600 -0.143 0.000 1.048 331 K CA -0.693 55.427 56.287 -0.278 0.000 0.880 331 K CB 0.615 32.981 32.500 -0.223 0.000 1.105 331 K HN 0.457 nan 8.250 nan 0.000 0.507 332 N N 1.574 120.245 118.700 -0.048 0.000 2.289 332 N HA -0.143 4.599 4.740 0.003 0.000 0.184 332 N C 0.931 176.399 175.510 -0.069 0.000 1.016 332 N CA 1.089 54.116 53.050 -0.037 0.000 0.872 332 N CB -0.338 38.156 38.487 0.012 0.000 0.973 332 N HN 0.526 nan 8.380 nan 0.000 0.433 333 N N 1.327 119.982 118.700 -0.076 0.000 2.362 333 N HA 0.011 4.752 4.740 0.003 0.000 0.204 333 N C 0.465 175.902 175.510 -0.122 0.000 1.166 333 N CA 0.005 52.992 53.050 -0.103 0.000 0.831 333 N CB -0.407 38.018 38.487 -0.102 0.000 1.008 333 N HN 0.206 nan 8.380 nan 0.000 0.472 334 L N -2.133 119.001 121.223 -0.147 0.000 4.937 334 L HA -0.204 4.138 4.340 0.003 0.000 0.422 334 L C -0.598 176.255 176.870 -0.030 0.000 1.059 334 L CA 0.771 55.505 54.840 -0.176 0.000 1.111 334 L CB -2.810 39.148 42.059 -0.169 0.000 2.033 334 L HN 0.110 nan 8.230 nan 0.000 0.708 335 T N 1.384 115.963 114.554 0.043 0.000 2.831 335 T HA 0.396 4.747 4.350 0.003 0.000 0.291 335 T C 0.748 175.329 174.700 -0.198 0.000 0.981 335 T CA 0.609 62.671 62.100 -0.064 0.000 1.174 335 T CB 1.033 69.908 68.868 0.011 0.000 0.929 335 T HN 0.400 nan 8.240 nan 0.000 0.532 336 A N 2.791 125.473 122.820 -0.230 0.000 2.316 336 A HA 0.613 4.935 4.320 0.003 0.000 0.284 336 A C 0.592 178.088 177.584 -0.146 0.000 1.115 336 A CA -0.832 51.084 52.037 -0.203 0.000 0.812 336 A CB 0.106 18.993 19.000 -0.188 0.000 1.064 336 A HN 1.117 nan 8.150 nan 0.000 0.489 337 C N 1.428 120.654 119.300 -0.123 0.000 2.797 337 C HA 0.770 5.232 4.460 0.003 0.000 0.306 337 C C -0.456 174.539 174.990 0.008 0.000 1.207 337 C CA -1.125 57.879 59.018 -0.023 0.000 1.507 337 C CB 0.345 28.102 27.740 0.027 0.000 2.028 337 C HN 0.651 nan 8.230 nan 0.000 0.475 338 I N 2.729 123.346 120.570 0.078 0.000 2.441 338 I HA 0.558 4.730 4.170 0.003 0.000 0.287 338 I C 0.776 176.973 176.117 0.132 0.000 1.049 338 I CA 0.417 61.762 61.300 0.075 0.000 1.381 338 I CB 0.484 38.574 38.000 0.149 0.000 1.409 338 I HN 1.101 nan 8.210 nan 0.000 0.523 339 A N 4.640 127.419 122.820 -0.068 0.000 2.435 339 A HA 0.660 4.981 4.320 0.003 0.000 0.296 339 A C -0.451 176.855 177.584 -0.463 0.000 1.147 339 A CA -0.443 51.492 52.037 -0.171 0.000 0.775 339 A CB 1.201 20.203 19.000 0.003 0.000 1.340 339 A HN 0.771 nan 8.150 nan 0.000 0.427 340 D N -1.174 118.924 120.400 -0.504 0.000 4.465 340 D HA -0.134 4.507 4.640 0.003 0.000 0.244 340 D C -0.983 174.934 176.300 -0.638 0.000 1.062 340 D CA 0.620 54.430 54.000 -0.317 0.000 1.227 340 D CB -0.931 39.837 40.800 -0.055 0.000 0.829 340 D HN 0.424 nan 8.370 nan 0.000 0.402 341 F N 0.683 120.634 119.950 0.002 0.000 2.647 341 F HA 0.344 4.872 4.527 0.002 0.000 0.300 341 F C 2.236 178.001 175.800 -0.059 0.000 1.106 341 F CA 0.113 58.019 58.000 -0.156 0.000 1.313 341 F CB 0.614 39.455 39.000 -0.265 0.000 1.007 341 F HN 0.352 nan 8.300 nan 0.000 0.536 342 G N 0.209 109.107 108.800 0.164 0.000 2.448 342 G HA2 -0.163 3.799 3.960 0.003 0.000 0.219 342 G HA3 -0.163 3.799 3.960 0.003 0.000 0.219 342 G C 1.439 176.390 174.900 0.084 0.000 1.127 342 G CA 0.698 45.913 45.100 0.192 0.000 0.766 342 G HN 0.416 nan 8.290 nan 0.000 0.552 343 L N 0.236 121.533 121.223 0.123 0.000 2.693 343 L HA 0.400 4.742 4.340 0.003 0.000 0.235 343 L C 1.523 178.428 176.870 0.058 0.000 1.127 343 L CA -0.456 54.450 54.840 0.110 0.000 0.914 343 L CB 0.284 42.453 42.059 0.184 0.000 1.193 343 L HN 0.194 nan 8.230 nan 0.000 0.502 344 A N 0.991 123.826 122.820 0.025 0.000 2.462 344 A HA 0.373 4.695 4.320 0.003 0.000 0.243 344 A C -0.688 176.925 177.584 0.048 0.000 1.076 344 A CA 0.090 52.164 52.037 0.062 0.000 0.773 344 A CB 0.436 19.509 19.000 0.122 0.000 1.010 344 A HN 0.155 nan 8.150 nan 0.000 0.493 345 L N 2.368 123.636 121.223 0.075 0.000 2.406 345 L HA 0.472 4.814 4.340 0.003 0.000 0.272 345 L C 0.083 176.871 176.870 -0.137 0.000 0.980 345 L CA -0.505 54.301 54.840 -0.056 0.000 0.831 345 L CB 1.573 43.596 42.059 -0.059 0.000 1.253 345 L HN 0.812 nan 8.230 nan 0.000 0.406 346 K N 3.031 123.303 120.400 -0.213 0.000 2.202 346 K HA 0.440 4.761 4.320 0.003 0.000 0.264 346 K C -1.471 174.864 176.600 -0.442 0.000 1.010 346 K CA -0.092 56.086 56.287 -0.183 0.000 0.940 346 K CB 0.760 33.170 32.500 -0.150 0.000 0.983 346 K HN 0.423 nan 8.250 nan 0.000 0.475 347 F N 1.242 121.129 119.950 -0.106 0.000 2.477 347 F HA 0.227 4.756 4.527 0.003 0.000 0.335 347 F C 0.961 176.669 175.800 -0.154 0.000 1.130 347 F CA -0.661 57.252 58.000 -0.145 0.000 0.948 347 F CB 2.207 41.114 39.000 -0.155 0.000 1.154 347 F HN 0.738 nan 8.300 nan 0.000 0.439 348 E N 1.781 121.961 120.200 -0.034 0.000 2.158 348 E HA 0.171 4.522 4.350 0.003 0.000 0.191 348 E C 0.444 176.995 176.600 -0.082 0.000 0.982 348 E CA 0.555 56.892 56.400 -0.104 0.000 0.823 348 E CB 0.363 29.977 29.700 -0.143 0.000 0.766 348 E HN 0.606 nan 8.360 nan 0.000 0.468 349 A N -0.978 121.821 122.820 -0.036 0.000 2.483 349 A HA 0.639 4.961 4.320 0.003 0.000 0.286 349 A C 0.840 178.395 177.584 -0.048 0.000 1.207 349 A CA -0.154 51.854 52.037 -0.048 0.000 0.764 349 A CB 1.074 20.036 19.000 -0.063 0.000 1.341 349 A HN 0.133 nan 8.150 nan 0.000 0.428 350 G N -0.624 108.134 108.800 -0.068 0.000 2.838 350 G HA2 0.253 4.215 3.960 0.003 0.000 0.210 350 G HA3 0.253 4.215 3.960 0.003 0.000 0.210 350 G C 0.628 175.468 174.900 -0.101 0.000 1.153 350 G CA 0.806 45.848 45.100 -0.097 0.000 0.778 350 G HN 1.033 nan 8.290 nan 0.000 0.539 351 K N 0.485 120.834 120.400 -0.085 0.000 2.448 351 K HA 0.409 4.730 4.320 0.003 0.000 0.278 351 K C 0.338 176.874 176.600 -0.107 0.000 1.009 351 K CA -0.283 55.954 56.287 -0.084 0.000 0.995 351 K CB 0.979 33.432 32.500 -0.077 0.000 0.917 351 K HN 0.116 nan 8.250 nan 0.000 0.481 352 S N 1.256 116.905 115.700 -0.086 0.000 2.572 352 S HA 0.482 4.954 4.470 0.003 0.000 0.279 352 S C 0.234 174.765 174.600 -0.115 0.000 1.341 352 S CA 0.008 58.159 58.200 -0.082 0.000 1.043 352 S CB 0.044 63.223 63.200 -0.034 0.000 0.887 352 S HN 1.189 nan 8.310 nan 0.000 0.516 357 H N 0.742 119.804 119.070 -0.015 0.000 2.458 357 H HA 0.533 5.091 4.556 0.003 0.000 0.330 357 H C 0.608 175.902 175.328 -0.058 0.000 1.111 357 H CA -0.269 55.759 56.048 -0.032 0.000 1.245 357 H CB 1.791 31.540 29.762 -0.023 0.000 1.456 357 H HN 0.778 nan 8.280 nan 0.000 0.488 358 G N 2.413 111.224 108.800 0.018 0.000 4.885 358 G HA2 0.036 3.997 3.960 0.003 0.000 0.263 358 G HA3 0.036 3.997 3.960 0.003 0.000 0.263 358 G C -0.035 174.830 174.900 -0.058 0.000 1.168 358 G CA -0.344 44.714 45.100 -0.070 0.000 0.906 358 G HN 0.534 nan 8.290 nan 0.000 0.575 359 Q N 1.188 120.987 119.800 -0.003 0.000 3.006 359 Q HA 0.216 4.557 4.340 0.003 0.000 0.260 359 Q C 1.367 177.382 176.000 0.024 0.000 1.356 359 Q CA -0.422 55.382 55.803 0.001 0.000 1.070 359 Q CB 1.020 29.762 28.738 0.006 0.000 1.507 359 Q HN 0.460 nan 8.270 nan 0.000 0.568 360 V N -2.767 117.166 119.914 0.032 0.000 3.379 360 V HA 0.333 4.455 4.120 0.003 0.000 0.249 360 V C 0.953 177.099 176.094 0.086 0.000 1.184 360 V CA 0.520 62.864 62.300 0.075 0.000 1.106 360 V CB 0.151 32.030 31.823 0.093 0.000 0.826 360 V HN 0.387 nan 8.190 nan 0.000 0.465 361 G N 0.698 109.540 108.800 0.070 0.000 2.509 361 G HA2 0.426 4.387 3.960 0.003 0.000 0.269 361 G HA3 0.426 4.387 3.960 0.003 0.000 0.269 361 G C -0.309 174.638 174.900 0.079 0.000 1.416 361 G CA 0.017 45.166 45.100 0.082 0.000 1.052 361 G HN 0.280 nan 8.290 nan 0.000 0.542 362 T N -0.055 114.565 114.554 0.109 0.000 2.832 362 T HA 0.188 4.539 4.350 0.003 0.000 0.296 362 T C 1.565 176.375 174.700 0.183 0.000 0.968 362 T CA -0.279 61.909 62.100 0.148 0.000 1.107 362 T CB 1.662 70.656 68.868 0.211 0.000 0.916 362 T HN 0.545 nan 8.240 nan 0.000 0.517 363 R N 3.164 123.737 120.500 0.121 0.000 2.081 363 R HA -0.123 4.219 4.340 0.003 0.000 0.235 363 R C 2.425 178.763 176.300 0.064 0.000 1.131 363 R CA 1.520 57.661 56.100 0.069 0.000 0.960 363 R CB -0.053 30.264 30.300 0.028 0.000 0.856 363 R HN 0.699 nan 8.270 nan 0.000 0.436 364 R N -1.118 119.435 120.500 0.087 0.000 2.152 364 R HA -0.148 4.194 4.340 0.003 0.000 0.232 364 R C 0.873 177.212 176.300 0.066 0.000 1.117 364 R CA 1.559 57.668 56.100 0.016 0.000 0.981 364 R CB -0.473 29.817 30.300 -0.017 0.000 0.870 364 R HN 0.344 nan 8.270 nan 0.000 0.451 365 Y N 0.676 121.093 120.300 0.195 0.000 2.461 365 Y HA 0.304 4.855 4.550 0.002 0.000 0.277 365 Y C 0.668 176.757 175.900 0.314 0.000 1.182 365 Y CA -0.417 57.854 58.100 0.286 0.000 1.276 365 Y CB 0.256 38.845 38.460 0.215 0.000 1.087 365 Y HN -0.060 nan 8.280 nan 0.000 0.519 366 M N 1.047 120.800 119.600 0.256 0.000 2.188 366 M HA 0.300 4.782 4.480 0.003 0.000 0.354 366 M C 0.583 176.747 176.300 -0.227 0.000 1.342 366 M CA -0.405 54.925 55.300 0.051 0.000 1.117 366 M CB 0.608 33.195 32.600 -0.021 0.000 1.670 366 M HN 0.221 nan 8.290 nan 0.000 0.466 367 A N 6.612 129.130 122.820 -0.504 0.000 2.492 367 A HA 0.206 4.528 4.320 0.003 0.000 0.236 367 A C -1.462 175.755 177.584 -0.611 0.000 1.078 367 A CA -1.076 50.294 52.037 -1.112 0.000 0.773 367 A CB -0.510 18.085 19.000 -0.674 0.000 1.023 367 A HN 0.656 nan 8.150 nan 0.000 0.504 368 P HA -0.245 nan 4.420 nan 0.000 0.215 368 P C 1.149 178.298 177.300 -0.252 0.000 1.157 368 P CA 1.845 64.760 63.100 -0.309 0.000 0.874 368 P CB -0.081 31.495 31.700 -0.206 0.000 0.790 369 E N 0.199 120.239 120.200 -0.266 0.000 2.204 369 E HA -0.087 4.265 4.350 0.003 0.000 0.195 369 E C 1.930 178.431 176.600 -0.164 0.000 0.990 369 E CA 1.048 57.331 56.400 -0.194 0.000 0.821 369 E CB -1.370 28.222 29.700 -0.181 0.000 0.750 369 E HN 0.113 nan 8.360 nan 0.000 0.477 370 V N 1.672 121.472 119.914 -0.190 0.000 2.379 370 V HA -0.175 3.947 4.120 0.003 0.000 0.245 370 V C 2.647 178.674 176.094 -0.112 0.000 1.044 370 V CA 1.187 63.397 62.300 -0.149 0.000 1.036 370 V CB -0.467 31.260 31.823 -0.159 0.000 0.664 370 V HN 0.179 nan 8.190 nan 0.000 0.453 371 L N -0.346 120.791 121.223 -0.143 0.000 2.083 371 L HA -0.126 4.215 4.340 0.003 0.000 0.209 371 L C 2.530 179.347 176.870 -0.089 0.000 1.083 371 L CA 1.224 55.990 54.840 -0.122 0.000 0.752 371 L CB -0.497 41.458 42.059 -0.173 0.000 0.899 371 L HN 0.316 nan 8.230 nan 0.000 0.433 372 E N 0.140 120.284 120.200 -0.093 0.000 2.427 372 E HA -0.021 4.330 4.350 0.003 0.000 0.196 372 E C 1.409 178.004 176.600 -0.008 0.000 1.028 372 E CA 0.772 57.141 56.400 -0.052 0.000 0.864 372 E CB 0.074 29.739 29.700 -0.058 0.000 0.813 372 E HN 0.493 nan 8.360 nan 0.000 0.514 373 G N 0.942 109.741 108.800 -0.002 0.000 2.182 373 G HA2 -0.230 3.731 3.960 0.003 0.000 0.248 373 G HA3 -0.230 3.731 3.960 0.003 0.000 0.248 373 G C 0.255 175.124 174.900 -0.053 0.000 1.042 373 G CA 0.319 45.476 45.100 0.095 0.000 0.775 373 G HN 0.440 nan 8.290 nan 0.000 0.501 374 A N 0.068 122.816 122.820 -0.119 0.000 3.127 374 A HA 0.713 5.035 4.320 0.003 0.000 0.319 374 A C -0.056 177.450 177.584 -0.131 0.000 1.104 374 A CA 0.064 52.001 52.037 -0.166 0.000 0.802 374 A CB 0.250 19.197 19.000 -0.089 0.000 1.193 374 A HN 1.759 nan 8.150 nan 0.000 0.479 375 I N -1.545 118.943 120.570 -0.137 0.000 2.689 375 I HA 0.631 4.803 4.170 0.003 0.000 0.299 375 I C -0.589 175.556 176.117 0.046 0.000 1.059 375 I CA -0.975 60.295 61.300 -0.050 0.000 1.055 375 I CB 1.971 39.923 38.000 -0.079 0.000 1.243 375 I HN 0.266 nan 8.210 nan 0.000 0.425 376 N N 3.859 122.619 118.700 0.099 0.000 2.497 376 N HA 0.113 4.855 4.740 0.003 0.000 0.268 376 N C -0.852 174.883 175.510 0.375 0.000 1.171 376 N CA -0.128 53.025 53.050 0.171 0.000 0.948 376 N CB 0.523 39.072 38.487 0.102 0.000 1.069 376 N HN 0.593 nan 8.380 nan 0.000 0.460 377 F N 4.675 124.719 119.950 0.157 0.000 2.626 377 F HA 0.327 4.855 4.527 0.002 0.000 0.353 377 F C -0.258 175.564 175.800 0.036 0.000 1.230 377 F CA -0.339 57.755 58.000 0.157 0.000 1.298 377 F CB -1.061 38.005 39.000 0.110 0.000 1.670 377 F HN 0.467 nan 8.300 nan 0.000 0.633 378 Q N 3.842 123.744 119.800 0.170 0.000 2.340 378 Q HA 0.211 4.553 4.340 0.003 0.000 0.276 378 Q C 0.814 176.501 176.000 -0.523 0.000 1.048 378 Q CA -0.586 55.131 55.803 -0.143 0.000 0.832 378 Q CB 2.202 30.900 28.738 -0.067 0.000 1.373 378 Q HN 0.667 nan 8.270 nan 0.000 0.409 379 R N 2.196 122.114 120.500 -0.970 0.000 2.115 379 R HA -0.218 4.123 4.340 0.003 0.000 0.239 379 R C 0.611 176.530 176.300 -0.635 0.000 1.133 379 R CA 2.729 57.978 56.100 -1.417 0.000 0.935 379 R CB 0.040 29.854 30.300 -0.809 0.000 0.853 379 R HN 0.638 nan 8.270 nan 0.000 0.433 380 D N -0.025 120.174 120.400 -0.335 0.000 2.144 380 D HA -0.132 4.509 4.640 0.003 0.000 0.199 380 D C 1.766 178.018 176.300 -0.080 0.000 0.984 380 D CA 1.392 55.287 54.000 -0.175 0.000 0.834 380 D CB -0.299 40.435 40.800 -0.109 0.000 0.955 380 D HN 0.452 nan 8.370 nan 0.000 0.465 381 A N 0.541 123.348 122.820 -0.021 0.000 1.908 381 A HA -0.189 4.132 4.320 0.003 0.000 0.218 381 A C 1.986 179.663 177.584 0.156 0.000 1.181 381 A CA 1.095 53.184 52.037 0.086 0.000 0.627 381 A CB -0.854 18.243 19.000 0.162 0.000 0.818 381 A HN 0.110 nan 8.150 nan 0.000 0.445 382 F N 0.006 119.890 119.950 -0.109 0.000 2.206 382 F HA -0.003 4.526 4.527 0.002 0.000 0.298 382 F C 2.113 177.885 175.800 -0.046 0.000 1.090 382 F CA 0.645 58.635 58.000 -0.015 0.000 1.323 382 F CB -0.588 38.476 39.000 0.106 0.000 1.028 382 F HN 0.087 nan 8.300 nan 0.000 0.492 383 L N -0.662 120.557 121.223 -0.006 0.000 2.083 383 L HA -0.206 4.135 4.340 0.003 0.000 0.209 383 L C 2.459 179.341 176.870 0.020 0.000 1.083 383 L CA 1.301 56.023 54.840 -0.197 0.000 0.752 383 L CB -0.666 41.138 42.059 -0.425 0.000 0.899 383 L HN 0.035 nan 8.230 nan 0.000 0.433 384 R N 0.043 120.566 120.500 0.038 0.000 2.115 384 R HA -0.083 4.259 4.340 0.003 0.000 0.230 384 R C 2.265 178.639 176.300 0.124 0.000 1.111 384 R CA 1.114 57.263 56.100 0.082 0.000 0.976 384 R CB -0.229 30.100 30.300 0.049 0.000 0.870 384 R HN 0.323 nan 8.270 nan 0.000 0.445 385 I N 0.638 121.257 120.570 0.081 0.000 2.252 385 I HA -0.249 3.923 4.170 0.003 0.000 0.245 385 I C 1.425 177.657 176.117 0.191 0.000 1.102 385 I CA 1.176 62.522 61.300 0.077 0.000 1.385 385 I CB -0.201 37.760 38.000 -0.065 0.000 1.064 385 I HN 0.093 nan 8.210 nan 0.000 0.414 386 D N 0.516 121.040 120.400 0.207 0.000 2.117 386 D HA -0.165 4.477 4.640 0.003 0.000 0.197 386 D C 2.204 178.657 176.300 0.254 0.000 0.987 386 D CA 1.266 55.425 54.000 0.265 0.000 0.829 386 D CB -0.121 40.924 40.800 0.408 0.000 0.961 386 D HN 0.169 nan 8.370 nan 0.000 0.460 387 M N -0.547 119.208 119.600 0.259 0.000 2.175 387 M HA -0.117 4.364 4.480 0.003 0.000 0.264 387 M C 2.103 178.530 176.300 0.211 0.000 1.063 387 M CA 0.802 56.226 55.300 0.207 0.000 1.119 387 M CB -1.201 31.509 32.600 0.183 0.000 1.377 387 M HN 0.136 nan 8.290 nan 0.000 0.415 388 Y N 1.362 121.757 120.300 0.157 0.000 2.128 388 Y HA -0.233 4.319 4.550 0.003 0.000 0.284 388 Y C 2.359 178.412 175.900 0.256 0.000 1.154 388 Y CA 2.360 60.583 58.100 0.204 0.000 1.149 388 Y CB -0.316 38.244 38.460 0.166 0.000 0.976 388 Y HN 0.198 nan 8.280 nan 0.000 0.505 389 A N 0.325 123.362 122.820 0.362 0.000 1.933 389 A HA -0.237 4.085 4.320 0.003 0.000 0.218 389 A C 2.298 180.018 177.584 0.226 0.000 1.175 389 A CA 2.011 54.258 52.037 0.350 0.000 0.628 389 A CB -0.935 18.250 19.000 0.308 0.000 0.814 389 A HN 0.699 nan 8.150 nan 0.000 0.444 390 M N 0.376 120.058 119.600 0.137 0.000 2.229 390 M HA 0.044 4.526 4.480 0.003 0.000 0.264 390 M C 1.887 178.228 176.300 0.067 0.000 1.063 390 M CA 1.971 57.318 55.300 0.078 0.000 1.114 390 M CB -0.820 31.803 32.600 0.040 0.000 1.387 390 M HN 0.240 nan 8.290 nan 0.000 0.420 391 G N 0.831 109.653 108.800 0.036 0.000 2.476 391 G HA2 -0.210 3.752 3.960 0.003 0.000 0.218 391 G HA3 -0.210 3.752 3.960 0.003 0.000 0.218 391 G C 1.464 176.426 174.900 0.104 0.000 1.164 391 G CA 1.445 46.524 45.100 -0.035 0.000 0.768 391 G HN 0.535 nan 8.290 nan 0.000 0.560 392 L N 0.172 121.516 121.223 0.201 0.000 2.083 392 L HA -0.086 4.255 4.340 0.003 0.000 0.209 392 L C 2.979 180.081 176.870 0.387 0.000 1.083 392 L CA 0.439 55.461 54.840 0.304 0.000 0.752 392 L CB -0.500 41.654 42.059 0.158 0.000 0.899 392 L HN 0.105 nan 8.230 nan 0.000 0.433 393 V N -0.034 120.073 119.914 0.322 0.000 2.358 393 V HA -0.257 3.864 4.120 0.003 0.000 0.246 393 V C 2.411 178.603 176.094 0.163 0.000 1.047 393 V CA 1.477 63.934 62.300 0.261 0.000 1.035 393 V CB -0.412 31.498 31.823 0.145 0.000 0.658 393 V HN 0.338 nan 8.190 nan 0.000 0.452 394 L N -1.196 120.086 121.223 0.099 0.000 2.042 394 L HA -0.245 4.097 4.340 0.003 0.000 0.210 394 L C 2.339 179.239 176.870 0.051 0.000 1.076 394 L CA 2.373 57.227 54.840 0.023 0.000 0.749 394 L CB -0.581 41.456 42.059 -0.038 0.000 0.893 394 L HN 0.582 nan 8.230 nan 0.000 0.432 395 W N 1.414 122.709 121.300 -0.008 0.000 2.358 395 W HA -0.182 4.479 4.660 0.002 0.000 0.303 395 W C 2.321 178.882 176.519 0.071 0.000 1.208 395 W CA 1.578 58.956 57.345 0.055 0.000 1.274 395 W CB -0.046 29.539 29.460 0.208 0.000 1.138 395 W HN 0.086 nan 8.180 nan 0.000 0.515 396 E N 0.573 120.840 120.200 0.113 0.000 2.038 396 E HA -0.292 4.060 4.350 0.003 0.000 0.195 396 E C 2.223 178.718 176.600 -0.175 0.000 1.000 396 E CA 1.980 58.327 56.400 -0.088 0.000 0.803 396 E CB -0.806 29.054 29.700 0.267 0.000 0.750 396 E HN 0.353 nan 8.360 nan 0.000 0.448 397 L N 0.670 121.837 121.223 -0.094 0.000 1.990 397 L HA -0.278 4.064 4.340 0.003 0.000 0.213 397 L C 2.610 179.321 176.870 -0.266 0.000 1.072 397 L CA 1.388 56.148 54.840 -0.133 0.000 0.755 397 L CB -0.505 41.488 42.059 -0.110 0.000 0.889 397 L HN 0.180 nan 8.230 nan 0.000 0.432 398 A N -0.437 122.147 122.820 -0.393 0.000 1.972 398 A HA -0.228 4.093 4.320 0.003 0.000 0.219 398 A C 2.468 179.585 177.584 -0.779 0.000 1.169 398 A CA 1.904 53.540 52.037 -0.668 0.000 0.635 398 A CB -0.724 17.788 19.000 -0.813 0.000 0.810 398 A HN 0.562 nan 8.150 nan 0.000 0.446 399 S N -1.073 114.239 115.700 -0.647 0.000 2.447 399 S HA -0.058 4.414 4.470 0.003 0.000 0.233 399 S C 1.360 175.857 174.600 -0.172 0.000 1.006 399 S CA 0.836 58.791 58.200 -0.407 0.000 0.957 399 S CB -0.131 62.515 63.200 -0.924 0.000 0.773 399 S HN 0.448 nan 8.310 nan 0.000 0.507 400 R N 0.223 120.619 120.500 -0.172 0.000 2.700 400 R HA 0.354 4.696 4.340 0.003 0.000 0.399 400 R C -0.749 175.506 176.300 -0.075 0.000 1.115 400 R CA -0.206 55.854 56.100 -0.067 0.000 1.058 400 R CB -0.459 29.827 30.300 -0.023 0.000 1.389 400 R HN 0.423 nan 8.270 nan 0.000 0.582 401 C N 1.426 120.648 119.300 -0.131 0.000 2.341 401 C HA 0.338 4.799 4.460 0.003 0.000 0.338 401 C C 1.898 176.854 174.990 -0.057 0.000 1.257 401 C CA -0.183 58.762 59.018 -0.123 0.000 1.883 401 C CB 0.896 28.502 27.740 -0.223 0.000 2.334 401 C HN 0.649 nan 8.230 nan 0.000 0.524 402 T N 2.362 116.909 114.554 -0.011 0.000 3.188 402 T HA 0.318 4.669 4.350 0.003 0.000 0.250 402 T C 0.682 175.396 174.700 0.024 0.000 1.077 402 T CA 0.359 62.477 62.100 0.031 0.000 0.967 402 T CB -0.264 68.623 68.868 0.032 0.000 1.006 402 T HN 1.065 nan 8.240 nan 0.000 0.552 403 A N 0.753 123.536 122.820 -0.061 0.000 2.531 403 A HA 0.553 4.875 4.320 0.003 0.000 0.236 403 A C 1.710 179.244 177.584 -0.084 0.000 1.062 403 A CA 0.235 52.139 52.037 -0.221 0.000 0.760 403 A CB -0.990 17.580 19.000 -0.716 0.000 0.995 403 A HN 1.709 nan 8.150 nan 0.000 0.501 404 A N 2.197 125.038 122.820 0.035 0.000 3.420 404 A HA -0.190 4.132 4.320 0.003 0.000 0.269 404 A C 0.605 178.278 177.584 0.148 0.000 1.122 404 A CA 1.419 53.561 52.037 0.175 0.000 1.023 404 A CB -2.279 16.885 19.000 0.274 0.000 1.099 404 A HN 1.797 nan 8.150 nan 0.000 0.860 405 D N -1.938 118.529 120.400 0.112 0.000 2.718 405 D HA -0.110 4.532 4.640 0.003 0.000 0.242 405 D C 0.485 176.779 176.300 -0.011 0.000 1.123 405 D CA 1.729 55.762 54.000 0.055 0.000 0.690 405 D CB -1.591 39.230 40.800 0.034 0.000 1.059 405 D HN 1.683 nan 8.370 nan 0.000 0.429 406 G N 0.111 108.906 108.800 -0.007 0.000 2.753 406 G HA2 0.716 4.678 3.960 0.003 0.000 0.285 406 G HA3 0.716 4.678 3.960 0.003 0.000 0.285 406 G C -2.369 172.447 174.900 -0.140 0.000 1.344 406 G CA -0.854 44.032 45.100 -0.356 0.000 1.050 406 G HN -0.010 nan 8.290 nan 0.000 0.532 407 P HA 0.327 nan 4.420 nan 0.000 0.271 407 P C -0.883 176.489 177.300 0.120 0.000 1.220 407 P CA -0.119 62.964 63.100 -0.028 0.000 0.768 407 P CB 1.502 33.170 31.700 -0.052 0.000 0.848 408 V N 3.468 123.440 119.914 0.097 0.000 2.487 408 V HA 0.226 4.347 4.120 0.003 0.000 0.298 408 V C 0.323 176.462 176.094 0.076 0.000 1.028 408 V CA -0.472 61.899 62.300 0.119 0.000 0.860 408 V CB 1.719 33.592 31.823 0.084 0.000 0.991 408 V HN 0.539 nan 8.190 nan 0.000 0.427 409 D N 2.570 123.020 120.400 0.082 0.000 2.423 409 D HA 0.247 4.889 4.640 0.003 0.000 0.255 409 D C 0.348 176.679 176.300 0.052 0.000 1.174 409 D CA -0.444 53.590 54.000 0.058 0.000 1.008 409 D CB 1.125 41.962 40.800 0.062 0.000 1.101 409 D HN 0.781 nan 8.370 nan 0.000 0.516 410 E N 0.165 120.393 120.200 0.047 0.000 2.415 410 E HA -0.084 4.268 4.350 0.003 0.000 0.262 410 E C -0.483 176.169 176.600 0.085 0.000 1.038 410 E CA -0.395 56.043 56.400 0.063 0.000 0.921 410 E CB 0.211 29.942 29.700 0.051 0.000 0.950 410 E HN 0.365 nan 8.360 nan 0.000 0.438 411 Y N 3.036 123.331 120.300 -0.008 0.000 2.620 411 Y HA 0.087 4.639 4.550 0.002 0.000 0.330 411 Y C -0.419 175.502 175.900 0.036 0.000 1.186 411 Y CA 0.509 58.606 58.100 -0.004 0.000 1.467 411 Y CB 0.411 38.861 38.460 -0.016 0.000 1.262 411 Y HN 0.479 nan 8.280 nan 0.000 0.550 412 M N 6.749 125.979 119.600 -0.615 0.000 2.591 412 M HA 0.364 4.846 4.480 0.003 0.000 0.306 412 M C -1.021 174.910 176.300 -0.615 0.000 1.190 412 M CA -0.931 54.071 55.300 -0.496 0.000 0.889 412 M CB 2.010 34.544 32.600 -0.111 0.000 1.728 412 M HN 0.522 nan 8.290 nan 0.000 0.458 413 L N 2.697 123.710 121.223 -0.350 0.000 2.467 413 L HA 0.204 4.546 4.340 0.003 0.000 0.270 413 L C -1.990 174.842 176.870 -0.063 0.000 1.205 413 L CA -1.562 53.197 54.840 -0.135 0.000 0.828 413 L CB -0.146 41.884 42.059 -0.049 0.000 1.101 413 L HN 0.318 nan 8.230 nan 0.000 0.479 414 P HA -0.051 nan 4.420 nan 0.000 0.262 414 P C -0.227 176.792 177.300 -0.468 0.000 1.182 414 P CA 0.259 63.020 63.100 -0.564 0.000 0.761 414 P CB 0.089 31.437 31.700 -0.587 0.000 0.795 415 F N -0.181 119.508 119.950 -0.434 0.000 2.825 415 F HA -0.263 4.266 4.527 0.003 0.000 0.358 415 F C 1.764 177.443 175.800 -0.202 0.000 0.639 415 F CA 1.491 59.309 58.000 -0.304 0.000 1.153 415 F CB -2.082 36.759 39.000 -0.265 0.000 1.610 415 F HN 0.366 nan 8.300 nan 0.000 0.305 416 E N 0.888 121.050 120.200 -0.062 0.000 2.110 416 E HA -0.266 4.086 4.350 0.003 0.000 0.193 416 E C 2.043 178.626 176.600 -0.029 0.000 0.988 416 E CA 1.598 57.972 56.400 -0.042 0.000 0.804 416 E CB -0.053 29.609 29.700 -0.064 0.000 0.745 416 E HN 0.526 nan 8.360 nan 0.000 0.458 417 E N 0.795 120.973 120.200 -0.036 0.000 2.077 417 E HA -0.221 4.131 4.350 0.003 0.000 0.193 417 E C 1.660 178.250 176.600 -0.018 0.000 0.989 417 E CA 1.859 58.246 56.400 -0.021 0.000 0.800 417 E CB -0.007 29.682 29.700 -0.019 0.000 0.746 417 E HN 0.255 nan 8.360 nan 0.000 0.452 418 E N -0.714 119.477 120.200 -0.015 0.000 2.112 418 E HA 0.011 4.362 4.350 0.003 0.000 0.190 418 E C 1.058 177.658 176.600 0.000 0.000 0.979 418 E CA 1.410 57.811 56.400 0.000 0.000 0.814 418 E CB 0.144 29.863 29.700 0.032 0.000 0.762 418 E HN 0.596 nan 8.360 nan 0.000 0.460 419 I N -4.863 115.710 120.570 0.005 0.000 4.263 419 I HA 0.533 4.704 4.170 0.003 0.000 0.335 419 I C 0.686 176.798 176.117 -0.009 0.000 1.389 419 I CA -0.046 61.248 61.300 -0.010 0.000 1.156 419 I CB 0.707 38.685 38.000 -0.036 0.000 1.510 419 I HN 0.042 nan 8.210 nan 0.000 0.566 420 G N 1.571 110.364 108.800 -0.011 0.000 2.698 420 G HA2 -0.208 3.753 3.960 0.003 0.000 0.225 420 G HA3 -0.208 3.753 3.960 0.003 0.000 0.225 420 G C 0.010 174.868 174.900 -0.070 0.000 1.345 420 G CA 0.202 45.289 45.100 -0.022 0.000 0.871 420 G HN 0.351 nan 8.290 nan 0.000 0.540 421 Q N -0.509 119.206 119.800 -0.143 0.000 2.354 421 Q HA 0.119 4.460 4.340 0.003 0.000 0.203 421 Q C 0.520 176.150 176.000 -0.616 0.000 0.933 421 Q CA 1.004 56.583 55.803 -0.374 0.000 0.901 421 Q CB 0.307 28.771 28.738 -0.458 0.000 1.007 421 Q HN 0.593 nan 8.270 nan 0.000 0.495 422 H N 0.541 119.619 119.070 0.013 0.000 2.439 422 H HA 0.259 4.816 4.556 0.003 0.000 0.230 422 H C -2.298 173.029 175.328 -0.003 0.000 1.420 422 H CA -1.690 54.364 56.048 0.009 0.000 1.305 422 H CB 0.301 30.068 29.762 0.008 0.000 1.667 422 H HN 0.199 nan 8.280 nan 0.000 0.515 423 P HA 0.035 nan 4.420 nan 0.000 0.272 423 P C 0.547 177.853 177.300 0.010 0.000 1.223 423 P CA -0.139 62.966 63.100 0.009 0.000 0.784 423 P CB 1.315 32.988 31.700 -0.046 0.000 0.923 424 S N 1.380 117.079 115.700 -0.003 0.000 2.614 424 S HA 0.067 4.538 4.470 0.003 0.000 0.265 424 S C 1.274 175.854 174.600 -0.033 0.000 1.303 424 S CA -0.678 57.517 58.200 -0.009 0.000 1.000 424 S CB 0.342 63.538 63.200 -0.008 0.000 0.935 424 S HN 0.360 nan 8.310 nan 0.000 0.551 425 L N 1.087 122.293 121.223 -0.029 0.000 2.043 425 L HA -0.100 4.241 4.340 0.003 0.000 0.212 425 L C 2.640 179.478 176.870 -0.054 0.000 1.075 425 L CA 2.419 57.232 54.840 -0.045 0.000 0.752 425 L CB -1.112 40.929 42.059 -0.031 0.000 0.891 425 L HN 1.032 nan 8.230 nan 0.000 0.432 426 E N -1.039 119.142 120.200 -0.032 0.000 2.077 426 E HA -0.251 4.100 4.350 0.003 0.000 0.193 426 E C 1.724 178.303 176.600 -0.035 0.000 0.989 426 E CA 1.398 57.787 56.400 -0.019 0.000 0.800 426 E CB -0.061 29.637 29.700 -0.004 0.000 0.746 426 E HN 0.542 nan 8.360 nan 0.000 0.452 427 D N 0.208 120.579 120.400 -0.048 0.000 2.104 427 D HA -0.198 4.444 4.640 0.003 0.000 0.194 427 D C 1.940 178.162 176.300 -0.130 0.000 0.994 427 D CA 1.178 55.137 54.000 -0.069 0.000 0.830 427 D CB -0.159 40.604 40.800 -0.061 0.000 0.959 427 D HN 0.269 nan 8.370 nan 0.000 0.452 428 M N 0.448 119.950 119.600 -0.164 0.000 2.117 428 M HA -0.110 4.372 4.480 0.003 0.000 0.262 428 M C 2.180 178.322 176.300 -0.263 0.000 1.065 428 M CA 1.320 56.459 55.300 -0.269 0.000 1.114 428 M CB -1.035 31.417 32.600 -0.247 0.000 1.361 428 M HN 0.086 nan 8.290 nan 0.000 0.408 429 Q N -0.400 119.283 119.800 -0.195 0.000 2.084 429 Q HA -0.219 4.123 4.340 0.003 0.000 0.202 429 Q C 2.025 177.859 176.000 -0.277 0.000 0.978 429 Q CA 1.546 57.194 55.803 -0.258 0.000 0.844 429 Q CB -0.143 28.489 28.738 -0.176 0.000 0.898 429 Q HN 0.398 nan 8.270 nan 0.000 0.426 430 E N 0.069 120.224 120.200 -0.075 0.000 2.051 430 E HA -0.155 4.197 4.350 0.003 0.000 0.192 430 E C 1.795 178.367 176.600 -0.046 0.000 0.991 430 E CA 1.219 57.651 56.400 0.054 0.000 0.799 430 E CB -0.001 29.722 29.700 0.039 0.000 0.748 430 E HN 0.123 nan 8.360 nan 0.000 0.449 431 V N -0.762 119.069 119.914 -0.140 0.000 2.346 431 V HA -0.138 3.984 4.120 0.003 0.000 0.244 431 V C 2.234 178.211 176.094 -0.194 0.000 1.037 431 V CA 1.386 63.589 62.300 -0.162 0.000 1.029 431 V CB -0.118 31.576 31.823 -0.215 0.000 0.663 431 V HN 0.153 nan 8.190 nan 0.000 0.454 432 V N -0.691 119.048 119.914 -0.292 0.000 2.446 432 V HA -0.078 4.043 4.120 0.003 0.000 0.244 432 V C 2.225 178.223 176.094 -0.159 0.000 1.039 432 V CA 1.389 63.543 62.300 -0.243 0.000 1.045 432 V CB 0.301 31.923 31.823 -0.335 0.000 0.681 432 V HN 0.351 nan 8.190 nan 0.000 0.459 433 V N -0.599 119.168 119.914 -0.245 0.000 2.341 433 V HA -0.102 4.020 4.120 0.003 0.000 0.240 433 V C 2.396 178.350 176.094 -0.234 0.000 1.035 433 V CA 1.584 63.731 62.300 -0.254 0.000 1.033 433 V CB -0.769 30.773 31.823 -0.469 0.000 0.678 433 V HN 0.532 nan 8.190 nan 0.000 0.464 434 H N 0.729 119.760 119.070 -0.066 0.000 2.372 434 H HA 0.081 4.639 4.556 0.003 0.000 0.301 434 H C 1.997 177.277 175.328 -0.080 0.000 1.065 434 H CA 1.079 57.086 56.048 -0.069 0.000 1.364 434 H CB 0.051 29.778 29.762 -0.058 0.000 1.406 434 H HN 0.388 nan 8.280 nan 0.000 0.521 435 K N 0.805 121.216 120.400 0.017 0.000 2.393 435 K HA 0.041 4.363 4.320 0.003 0.000 0.193 435 K C 0.271 176.839 176.600 -0.053 0.000 1.026 435 K CA -0.094 56.182 56.287 -0.019 0.000 1.064 435 K CB 0.634 33.121 32.500 -0.023 0.000 0.833 435 K HN 0.094 nan 8.250 nan 0.000 0.521 436 K N 1.761 122.117 120.400 -0.074 0.000 3.071 436 K HA -0.181 4.141 4.320 0.003 0.000 0.262 436 K C -0.653 175.902 176.600 -0.075 0.000 0.977 436 K CA 0.830 57.074 56.287 -0.073 0.000 0.721 436 K CB -0.939 31.501 32.500 -0.099 0.000 1.293 436 K HN 0.078 nan 8.250 nan 0.000 0.475 437 K N 1.138 121.490 120.400 -0.079 0.000 2.087 437 K HA 0.420 4.742 4.320 0.003 0.000 0.255 437 K C 0.587 177.110 176.600 -0.129 0.000 0.988 437 K CA -0.629 55.601 56.287 -0.094 0.000 0.915 437 K CB 1.277 33.743 32.500 -0.057 0.000 1.043 437 K HN 0.047 nan 8.250 nan 0.000 0.457 438 R N 0.565 120.867 120.500 -0.331 0.000 2.855 438 R HA 0.468 4.809 4.340 0.003 0.000 0.266 438 R C -2.547 173.257 176.300 -0.826 0.000 1.034 438 R CA -2.297 53.335 56.100 -0.779 0.000 0.944 438 R CB 0.206 29.500 30.300 -1.675 0.000 1.219 438 R HN 0.384 nan 8.270 nan 0.000 0.474 439 P HA 0.017 nan 4.420 nan 0.000 0.266 439 P C -0.260 176.709 177.300 -0.552 0.000 1.193 439 P CA -0.173 62.192 63.100 -1.225 0.000 0.770 439 P CB 0.390 30.645 31.700 -2.407 0.000 0.836 440 V N 4.370 124.150 119.914 -0.224 0.000 2.529 440 V HA -0.028 4.094 4.120 0.003 0.000 0.292 440 V C 0.629 176.841 176.094 0.197 0.000 1.028 440 V CA 0.317 62.620 62.300 0.003 0.000 1.074 440 V CB -0.283 31.526 31.823 -0.023 0.000 0.958 440 V HN 0.314 nan 8.190 nan 0.000 0.481 441 L N 6.934 128.234 121.223 0.129 0.000 2.255 441 L HA 0.442 4.783 4.340 0.003 0.000 0.289 441 L C 0.631 177.279 176.870 -0.369 0.000 1.046 441 L CA -0.538 54.340 54.840 0.064 0.000 0.816 441 L CB 0.531 42.759 42.059 0.281 0.000 1.197 441 L HN 0.538 nan 8.230 nan 0.000 0.427 442 R N 1.927 121.699 120.500 -1.213 0.000 2.537 442 R HA -0.010 4.331 4.340 0.003 0.000 0.280 442 R C 0.462 176.395 176.300 -0.612 0.000 1.058 442 R CA -0.271 55.176 56.100 -1.088 0.000 1.057 442 R CB 0.704 29.850 30.300 -1.923 0.000 0.973 442 R HN 0.555 nan 8.270 nan 0.000 0.438 443 D N 2.038 122.270 120.400 -0.280 0.000 2.126 443 D HA -0.247 4.395 4.640 0.003 0.000 0.190 443 D C 1.733 178.010 176.300 -0.038 0.000 1.001 443 D CA 1.923 55.862 54.000 -0.101 0.000 0.841 443 D CB -0.360 40.423 40.800 -0.029 0.000 0.949 443 D HN 0.746 nan 8.370 nan 0.000 0.446 444 Y N -0.714 119.534 120.300 -0.086 0.000 2.315 444 Y HA -0.177 4.375 4.550 0.003 0.000 0.288 444 Y C 1.818 177.818 175.900 0.166 0.000 1.154 444 Y CA 0.708 58.824 58.100 0.026 0.000 1.229 444 Y CB -0.890 37.589 38.460 0.032 0.000 0.980 444 Y HN -0.039 nan 8.280 nan 0.000 0.540 445 W N 1.478 122.433 121.300 -0.577 0.000 2.364 445 W HA -0.138 4.523 4.660 0.001 0.000 0.281 445 W C 1.887 178.298 176.519 -0.180 0.000 1.219 445 W CA 1.010 58.075 57.345 -0.466 0.000 1.220 445 W CB -0.904 28.309 29.460 -0.410 0.000 1.127 445 W HN 0.314 nan 8.180 nan 0.000 0.556 446 Q N 0.395 120.260 119.800 0.108 0.000 2.437 446 Q HA -0.090 4.252 4.340 0.003 0.000 0.210 446 Q C 1.639 177.674 176.000 0.058 0.000 0.972 446 Q CA 0.973 56.820 55.803 0.073 0.000 0.903 446 Q CB -0.604 28.166 28.738 0.052 0.000 0.967 446 Q HN 0.398 nan 8.270 nan 0.000 0.486 447 K N -0.037 120.416 120.400 0.089 0.000 2.432 447 K HA -0.029 4.293 4.320 0.003 0.000 0.196 447 K C 0.647 177.282 176.600 0.058 0.000 1.038 447 K CA 0.192 56.526 56.287 0.078 0.000 0.986 447 K CB 0.172 32.744 32.500 0.120 0.000 0.782 447 K HN 0.177 nan 8.250 nan 0.000 0.485 448 H N 0.025 119.053 119.070 -0.070 0.000 2.541 448 H HA 0.260 4.819 4.556 0.004 0.000 0.316 448 H C 0.610 175.793 175.328 -0.242 0.000 1.043 448 H CA -0.257 55.681 56.048 -0.183 0.000 1.232 448 H CB 1.506 31.118 29.762 -0.251 0.000 1.406 448 H HN 0.049 nan 8.280 nan 0.000 0.469 449 A N 4.436 127.036 122.820 -0.367 0.000 1.927 449 A HA -0.216 4.106 4.320 0.003 0.000 0.220 449 A C 2.344 179.795 177.584 -0.223 0.000 1.185 449 A CA 1.988 53.875 52.037 -0.249 0.000 0.639 449 A CB -1.044 17.808 19.000 -0.248 0.000 0.820 449 A HN 0.829 nan 8.150 nan 0.000 0.451 450 G N -1.243 107.311 108.800 -0.411 0.000 2.414 450 G HA2 -0.175 3.786 3.960 0.003 0.000 0.215 450 G HA3 -0.175 3.786 3.960 0.003 0.000 0.215 450 G C 1.536 176.203 174.900 -0.388 0.000 1.188 450 G CA 1.146 45.971 45.100 -0.459 0.000 0.783 450 G HN 0.353 nan 8.290 nan 0.000 0.537 451 M N 1.181 120.508 119.600 -0.455 0.000 2.159 451 M HA -0.002 4.479 4.480 0.003 0.000 0.263 451 M C 2.997 179.256 176.300 -0.068 0.000 1.063 451 M CA 1.318 56.448 55.300 -0.283 0.000 1.110 451 M CB -1.038 31.323 32.600 -0.398 0.000 1.374 451 M HN 0.340 nan 8.290 nan 0.000 0.411 452 A N 0.029 122.828 122.820 -0.036 0.000 1.902 452 A HA -0.197 4.125 4.320 0.003 0.000 0.217 452 A C 2.270 179.865 177.584 0.019 0.000 1.181 452 A CA 1.825 53.870 52.037 0.013 0.000 0.623 452 A CB -0.659 18.343 19.000 0.003 0.000 0.818 452 A HN 0.521 nan 8.150 nan 0.000 0.443 453 M N -1.053 118.556 119.600 0.015 0.000 2.175 453 M HA -0.082 4.400 4.480 0.003 0.000 0.264 453 M C 1.980 178.311 176.300 0.052 0.000 1.063 453 M CA 1.626 56.949 55.300 0.039 0.000 1.119 453 M CB -0.168 32.468 32.600 0.060 0.000 1.377 453 M HN 0.379 nan 8.290 nan 0.000 0.415 454 L N 0.380 121.656 121.223 0.088 0.000 2.012 454 L HA -0.226 4.116 4.340 0.003 0.000 0.210 454 L C 2.286 179.152 176.870 -0.007 0.000 1.073 454 L CA 1.966 56.847 54.840 0.069 0.000 0.748 454 L CB -1.118 41.014 42.059 0.121 0.000 0.891 454 L HN 0.466 nan 8.230 nan 0.000 0.431 455 C N -0.075 119.234 119.300 0.015 0.000 2.413 455 C HA -0.168 4.294 4.460 0.003 0.000 0.276 455 C C 2.556 177.525 174.990 -0.036 0.000 1.248 455 C CA 1.150 60.182 59.018 0.023 0.000 1.742 455 C CB -1.039 26.776 27.740 0.124 0.000 2.017 455 C HN 0.618 nan 8.230 nan 0.000 0.481 456 E N 0.105 120.298 120.200 -0.012 0.000 2.077 456 E HA -0.168 4.184 4.350 0.003 0.000 0.193 456 E C 2.090 178.652 176.600 -0.063 0.000 0.989 456 E CA 1.752 58.140 56.400 -0.021 0.000 0.800 456 E CB -0.360 29.342 29.700 0.003 0.000 0.746 456 E HN 0.616 nan 8.360 nan 0.000 0.452 457 T N 1.472 115.988 114.554 -0.063 0.000 2.746 457 T HA -0.127 4.224 4.350 0.003 0.000 0.267 457 T C 1.996 176.588 174.700 -0.180 0.000 1.039 457 T CA 0.904 62.953 62.100 -0.084 0.000 1.142 457 T CB -0.210 68.627 68.868 -0.052 0.000 0.866 457 T HN 0.099 nan 8.240 nan 0.000 0.444 458 I N 1.005 121.412 120.570 -0.271 0.000 2.163 458 I HA -0.193 3.979 4.170 0.003 0.000 0.243 458 I C 2.689 178.274 176.117 -0.887 0.000 1.085 458 I CA 1.461 62.430 61.300 -0.552 0.000 1.347 458 I CB -0.375 37.248 38.000 -0.629 0.000 1.044 458 I HN 0.323 nan 8.210 nan 0.000 0.408 459 E N 0.499 120.313 120.200 -0.645 0.000 2.110 459 E HA -0.243 4.109 4.350 0.003 0.000 0.193 459 E C 2.056 178.566 176.600 -0.151 0.000 0.988 459 E CA 1.190 57.330 56.400 -0.434 0.000 0.804 459 E CB -0.090 29.588 29.700 -0.036 0.000 0.745 459 E HN 0.552 nan 8.360 nan 0.000 0.458 460 E N -0.001 120.134 120.200 -0.108 0.000 2.150 460 E HA -0.158 4.194 4.350 0.003 0.000 0.193 460 E C 2.172 178.778 176.600 0.009 0.000 0.985 460 E CA 0.817 57.212 56.400 -0.009 0.000 0.814 460 E CB -0.075 29.622 29.700 -0.004 0.000 0.752 460 E HN 0.296 nan 8.360 nan 0.000 0.466 461 C N 0.706 119.960 119.300 -0.077 0.000 2.440 461 C HA -0.097 4.364 4.460 0.003 0.000 0.278 461 C C 1.996 177.065 174.990 0.132 0.000 1.295 461 C CA 0.396 59.412 59.018 -0.002 0.000 1.738 461 C CB -1.095 26.603 27.740 -0.070 0.000 1.987 461 C HN 0.701 nan 8.230 nan 0.000 0.492 462 W N 1.057 122.367 121.300 0.016 0.000 3.223 462 W HA 0.400 5.062 4.660 0.004 0.000 0.389 462 W C -0.079 176.574 176.519 0.222 0.000 1.118 462 W CA -1.736 55.612 57.345 0.005 0.000 1.902 462 W CB -1.515 27.787 29.460 -0.263 0.000 1.094 462 W HN 0.071 nan 8.180 nan 0.000 0.666 463 D N 1.450 122.142 120.400 0.488 0.000 2.472 463 D HA -0.185 4.457 4.640 0.003 0.000 0.237 463 D C 1.325 177.823 176.300 0.330 0.000 1.141 463 D CA 0.726 54.950 54.000 0.375 0.000 0.875 463 D CB 0.790 41.733 40.800 0.238 0.000 1.192 463 D HN 0.287 nan 8.370 nan 0.000 0.450 464 H N 2.412 121.591 119.070 0.182 0.000 2.387 464 H HA -0.161 4.397 4.556 0.002 0.000 0.299 464 H C 0.017 175.389 175.328 0.072 0.000 1.099 464 H CA 1.575 57.682 56.048 0.098 0.000 1.315 464 H CB 0.109 29.904 29.762 0.055 0.000 1.380 464 H HN 0.285 nan 8.280 nan 0.000 0.513 465 D N -0.215 120.245 120.400 0.101 0.000 2.352 465 D HA 0.122 4.764 4.640 0.003 0.000 0.245 465 D C 1.116 177.435 176.300 0.031 0.000 1.224 465 D CA 0.571 54.591 54.000 0.033 0.000 0.879 465 D CB 0.655 41.514 40.800 0.098 0.000 1.057 465 D HN 0.490 nan 8.370 nan 0.000 0.491 466 A N 4.482 127.288 122.820 -0.023 0.000 1.940 466 A HA -0.204 4.118 4.320 0.003 0.000 0.219 466 A C 1.809 179.412 177.584 0.032 0.000 1.176 466 A CA 1.306 53.348 52.037 0.009 0.000 0.631 466 A CB -0.356 18.627 19.000 -0.030 0.000 0.814 466 A HN 0.721 nan 8.150 nan 0.000 0.446 467 E N -0.481 119.732 120.200 0.022 0.000 2.338 467 E HA -0.002 4.349 4.350 0.003 0.000 0.197 467 E C 1.904 178.527 176.600 0.039 0.000 1.007 467 E CA 0.605 57.020 56.400 0.025 0.000 0.849 467 E CB -0.183 29.528 29.700 0.018 0.000 0.774 467 E HN 0.640 nan 8.360 nan 0.000 0.506 468 A N 1.255 124.107 122.820 0.053 0.000 2.208 468 A HA 0.013 4.335 4.320 0.003 0.000 0.209 468 A C 0.913 178.540 177.584 0.071 0.000 1.161 468 A CA -0.029 52.046 52.037 0.063 0.000 0.782 468 A CB -0.005 19.043 19.000 0.079 0.000 0.816 468 A HN 0.013 nan 8.150 nan 0.000 0.477 469 R N -0.094 120.454 120.500 0.080 0.000 2.543 469 R HA 0.402 4.743 4.340 0.003 0.000 0.277 469 R C -0.535 175.805 176.300 0.068 0.000 1.074 469 R CA -0.330 55.824 56.100 0.091 0.000 1.076 469 R CB 0.471 30.845 30.300 0.123 0.000 0.993 469 R HN 0.325 nan 8.270 nan 0.000 0.459 470 L N 1.749 123.006 121.223 0.057 0.000 2.461 470 L HA 0.051 4.392 4.340 0.003 0.000 0.272 470 L C 1.042 177.950 176.870 0.063 0.000 1.197 470 L CA -0.063 54.805 54.840 0.046 0.000 0.836 470 L CB 0.764 42.840 42.059 0.027 0.000 1.105 470 L HN 0.762 nan 8.230 nan 0.000 0.477 471 S N 1.528 117.264 115.700 0.060 0.000 2.600 471 S HA 0.277 4.749 4.470 0.003 0.000 0.265 471 S C 1.069 175.719 174.600 0.083 0.000 1.325 471 S CA -0.177 58.074 58.200 0.085 0.000 1.002 471 S CB 1.516 64.759 63.200 0.071 0.000 0.921 471 S HN 0.695 nan 8.310 nan 0.000 0.554 472 A N 2.127 125.020 122.820 0.121 0.000 1.940 472 A HA 0.116 4.437 4.320 0.003 0.000 0.219 472 A C 2.157 179.758 177.584 0.028 0.000 1.176 472 A CA 1.747 53.816 52.037 0.052 0.000 0.631 472 A CB -1.761 17.234 19.000 -0.008 0.000 0.814 472 A HN 1.154 nan 8.150 nan 0.000 0.446 473 G N -1.043 107.785 108.800 0.047 0.000 2.394 473 G HA2 -0.196 3.765 3.960 0.003 0.000 0.215 473 G HA3 -0.196 3.765 3.960 0.003 0.000 0.215 473 G C 1.559 176.474 174.900 0.025 0.000 1.165 473 G CA 1.197 46.317 45.100 0.034 0.000 0.784 473 G HN 0.522 nan 8.290 nan 0.000 0.535 474 C N 0.102 119.419 119.300 0.029 0.000 2.413 474 C HA -0.036 4.425 4.460 0.003 0.000 0.276 474 C C 3.039 178.037 174.990 0.013 0.000 1.248 474 C CA 0.718 59.749 59.018 0.022 0.000 1.742 474 C CB -0.979 26.776 27.740 0.026 0.000 2.017 474 C HN 0.278 nan 8.230 nan 0.000 0.481 475 V N 1.358 121.277 119.914 0.009 0.000 2.295 475 V HA -0.104 4.018 4.120 0.003 0.000 0.246 475 V C 2.713 178.798 176.094 -0.015 0.000 1.049 475 V CA 2.386 64.683 62.300 -0.007 0.000 1.024 475 V CB -1.529 30.286 31.823 -0.013 0.000 0.648 475 V HN 0.646 nan 8.190 nan 0.000 0.447 476 G N -0.086 108.706 108.800 -0.014 0.000 2.476 476 G HA2 -0.372 3.589 3.960 0.003 0.000 0.218 476 G HA3 -0.372 3.589 3.960 0.003 0.000 0.218 476 G C 1.482 176.375 174.900 -0.013 0.000 1.164 476 G CA 1.312 46.400 45.100 -0.020 0.000 0.768 476 G HN 0.563 nan 8.290 nan 0.000 0.560 477 E N 0.714 120.914 120.200 0.000 0.000 2.058 477 E HA -0.137 4.215 4.350 0.003 0.000 0.194 477 E C 2.616 179.220 176.600 0.007 0.000 0.997 477 E CA 1.027 57.430 56.400 0.006 0.000 0.801 477 E CB -0.230 29.477 29.700 0.012 0.000 0.746 477 E HN 0.219 nan 8.360 nan 0.000 0.450 478 R N 0.246 120.750 120.500 0.006 0.000 2.117 478 R HA -0.119 4.222 4.340 0.003 0.000 0.243 478 R C 2.257 178.566 176.300 0.015 0.000 1.143 478 R CA 1.264 57.371 56.100 0.013 0.000 0.968 478 R CB -0.801 29.503 30.300 0.008 0.000 0.863 478 R HN 0.357 nan 8.270 nan 0.000 0.444 479 I N 0.490 121.054 120.570 -0.009 0.000 2.252 479 I HA -0.172 3.999 4.170 0.003 0.000 0.245 479 I C 2.077 178.180 176.117 -0.024 0.000 1.102 479 I CA 1.338 62.618 61.300 -0.033 0.000 1.385 479 I CB -1.455 36.498 38.000 -0.079 0.000 1.064 479 I HN 0.105 nan 8.210 nan 0.000 0.414 480 T N 0.888 115.433 114.554 -0.015 0.000 2.708 480 T HA -0.210 4.141 4.350 0.003 0.000 0.266 480 T C 1.932 176.645 174.700 0.022 0.000 1.037 480 T CA 1.428 63.525 62.100 -0.005 0.000 1.146 480 T CB -0.159 68.707 68.868 -0.003 0.000 0.865 480 T HN 0.405 nan 8.240 nan 0.000 0.435 481 Q N 0.750 120.569 119.800 0.032 0.000 2.050 481 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 481 Q C 2.499 178.550 176.000 0.085 0.000 0.980 481 Q CA 1.686 57.518 55.803 0.048 0.000 0.840 481 Q CB -0.405 28.357 28.738 0.041 0.000 0.898 481 Q HN 0.683 nan 8.270 nan 0.000 0.424 482 M N -0.763 118.909 119.600 0.119 0.000 2.229 482 M HA -0.144 4.338 4.480 0.003 0.000 0.264 482 M C 1.947 178.452 176.300 0.343 0.000 1.063 482 M CA 1.640 57.083 55.300 0.237 0.000 1.114 482 M CB -0.259 32.527 32.600 0.311 0.000 1.387 482 M HN 0.043 nan 8.290 nan 0.000 0.420 483 Q N 0.737 120.645 119.800 0.179 0.000 2.170 483 Q HA -0.111 4.230 4.340 0.003 0.000 0.203 483 Q C 2.088 178.181 176.000 0.155 0.000 0.976 483 Q CA 1.934 57.801 55.803 0.106 0.000 0.858 483 Q CB 0.163 28.882 28.738 -0.031 0.000 0.907 483 Q HN 0.576 nan 8.270 nan 0.000 0.433 484 R N -0.601 119.970 120.500 0.119 0.000 2.236 484 R HA 0.131 4.473 4.340 0.003 0.000 0.208 484 R C 0.993 177.347 176.300 0.091 0.000 1.036 484 R CA 0.231 56.383 56.100 0.086 0.000 1.001 484 R CB -0.826 29.507 30.300 0.055 0.000 0.896 484 R HN 0.297 nan 8.270 nan 0.000 0.464 485 L N 0.000 121.295 121.223 0.119 0.000 2.949 485 L HA 0.000 4.342 4.340 0.003 0.000 0.249 485 L CA 0.000 54.871 54.840 0.052 0.000 0.813 485 L CB 0.000 42.069 42.059 0.017 0.000 0.961 485 L HN 0.000 nan 8.230 nan 0.000 0.502