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 3ipm_1_E DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.520 177.584 -0.107 0.000 1.274 7 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 7 A CB 0.000 18.962 19.000 -0.062 0.000 0.831 8 Y N 1.272 121.508 120.300 -0.105 0.000 2.500 8 Y HA 0.092 4.642 4.550 0.000 0.000 0.284 8 Y C 1.511 177.367 175.900 -0.074 0.000 1.118 8 Y CA 0.531 58.585 58.100 -0.077 0.000 1.241 8 Y CB 0.123 38.535 38.460 -0.079 0.000 1.171 8 Y HN 0.460 nan 8.280 nan 0.000 0.540 9 D N 0.909 121.331 120.400 0.037 0.000 2.489 9 D HA -0.093 4.547 4.640 0.000 0.000 0.264 9 D C 0.988 177.332 176.300 0.072 0.000 1.294 9 D CA 0.347 54.352 54.000 0.009 0.000 0.938 9 D CB 0.024 40.825 40.800 0.001 0.000 0.985 9 D HN 0.281 nan 8.370 nan 0.000 0.492 10 R N -0.107 120.419 120.500 0.044 0.000 2.287 10 R HA 0.322 4.662 4.340 0.000 0.000 0.197 10 R C 0.642 176.955 176.300 0.023 0.000 0.900 10 R CA 0.182 56.306 56.100 0.039 0.000 1.052 10 R CB 0.675 30.981 30.300 0.010 0.000 1.117 10 R HN 0.225 nan 8.270 nan 0.000 0.568 11 A N 0.867 123.692 122.820 0.007 0.000 2.386 11 A HA 0.391 4.711 4.320 0.000 0.000 0.311 11 A C 0.595 178.166 177.584 -0.021 0.000 1.068 11 A CA -0.594 51.440 52.037 -0.005 0.000 0.743 11 A CB 1.284 20.275 19.000 -0.014 0.000 1.258 11 A HN 0.080 nan 8.150 nan 0.000 0.429 12 I N 2.005 122.562 120.570 -0.022 0.000 2.700 12 I HA -0.115 4.055 4.170 0.000 0.000 0.261 12 I C 1.658 177.726 176.117 -0.082 0.000 1.219 12 I CA 2.569 63.843 61.300 -0.043 0.000 1.463 12 I CB -0.028 37.962 38.000 -0.018 0.000 1.092 12 I HN 0.622 nan 8.210 nan 0.000 0.452 13 T N -2.583 111.933 114.554 -0.065 0.000 3.134 13 T HA 0.299 4.649 4.350 0.000 0.000 0.260 13 T C 0.320 174.962 174.700 -0.097 0.000 1.027 13 T CA 0.007 62.056 62.100 -0.085 0.000 0.913 13 T CB -0.482 68.374 68.868 -0.019 0.000 1.046 13 T HN 0.042 nan 8.240 nan 0.000 0.553 14 V N 1.824 121.686 119.914 -0.087 0.000 2.384 14 V HA 0.622 4.742 4.120 0.000 0.000 0.287 14 V C -1.105 175.010 176.094 0.036 0.000 1.020 14 V CA -1.416 60.890 62.300 0.010 0.000 0.850 14 V CB 0.335 32.188 31.823 0.050 0.000 0.987 14 V HN 0.357 nan 8.190 nan 0.000 0.436 15 F N 4.940 124.973 119.950 0.138 0.000 2.418 15 F HA 0.480 5.007 4.527 0.000 0.000 0.341 15 F C 1.218 177.150 175.800 0.220 0.000 1.120 15 F CA 0.615 58.699 58.000 0.141 0.000 1.232 15 F CB 1.521 40.575 39.000 0.090 0.000 1.175 15 F HN 0.710 nan 8.300 nan 0.000 0.569 16 S N 2.294 118.207 115.700 0.355 0.000 2.681 16 S HA 0.374 4.844 4.470 0.000 0.000 0.270 16 S C -2.028 172.564 174.600 -0.014 0.000 1.209 16 S CA -1.107 57.098 58.200 0.008 0.000 0.988 16 S CB 1.227 64.432 63.200 0.007 0.000 1.006 16 S HN 0.373 nan 8.310 nan 0.000 0.558 17 P HA 0.023 nan 4.420 nan 0.000 0.225 17 P C 0.180 177.466 177.300 -0.024 0.000 1.148 17 P CA 0.913 63.973 63.100 -0.067 0.000 0.779 17 P CB -0.046 31.588 31.700 -0.110 0.000 0.780 18 D N -1.712 118.680 120.400 -0.013 0.000 2.305 18 D HA 0.119 4.759 4.640 0.000 0.000 0.206 18 D C 1.422 177.739 176.300 0.028 0.000 0.974 18 D CA 1.024 55.032 54.000 0.013 0.000 0.871 18 D CB -0.357 40.464 40.800 0.036 0.000 0.947 18 D HN 0.134 nan 8.370 nan 0.000 0.516 19 G N 1.213 110.060 108.800 0.077 0.000 2.215 19 G HA2 -0.229 3.731 3.960 0.000 0.000 0.198 19 G HA3 -0.229 3.731 3.960 0.000 0.000 0.198 19 G C -0.085 174.980 174.900 0.274 0.000 1.047 19 G CA -0.593 44.573 45.100 0.111 0.000 0.747 19 G HN 0.241 nan 8.290 nan 0.000 0.495 20 R N -0.828 119.824 120.500 0.253 0.000 2.720 20 R HA 0.751 5.091 4.340 0.000 0.000 0.272 20 R C 0.147 176.505 176.300 0.096 0.000 0.991 20 R CA -0.929 55.233 56.100 0.103 0.000 1.010 20 R CB 1.316 31.520 30.300 -0.159 0.000 1.141 20 R HN 0.146 nan 8.270 nan 0.000 0.494 21 L N 3.005 124.163 121.223 -0.107 0.000 2.599 21 L HA 0.264 4.604 4.340 0.000 0.000 0.241 21 L C 0.380 177.128 176.870 -0.204 0.000 1.207 21 L CA -0.283 54.451 54.840 -0.176 0.000 0.987 21 L CB 0.188 42.083 42.059 -0.275 0.000 1.318 21 L HN 0.692 nan 8.230 nan 0.000 0.458 22 F N -0.000 119.798 119.950 -0.252 0.000 2.184 22 F HA -0.306 4.221 4.527 0.000 0.000 0.301 22 F C 2.555 177.904 175.800 -0.751 0.000 1.076 22 F CA 1.483 59.181 58.000 -0.502 0.000 1.295 22 F CB 0.015 38.699 39.000 -0.526 0.000 1.026 22 F HN 0.530 nan 8.300 nan 0.000 0.494 23 Q N 0.157 119.791 119.800 -0.276 0.000 1.967 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 23 Q C 2.681 178.623 176.000 -0.096 0.000 0.985 23 Q CA 1.662 57.361 55.803 -0.173 0.000 0.839 23 Q CB -1.079 27.626 28.738 -0.055 0.000 0.906 23 Q HN 0.277 nan 8.270 nan 0.000 0.423 24 V N 1.708 121.566 119.914 -0.094 0.000 2.313 24 V HA -0.311 3.809 4.120 0.000 0.000 0.253 24 V C 2.243 178.315 176.094 -0.038 0.000 1.070 24 V CA 2.223 64.492 62.300 -0.052 0.000 1.057 24 V CB -0.573 31.207 31.823 -0.072 0.000 0.653 24 V HN 0.429 nan 8.190 nan 0.000 0.450 25 E N -1.141 118.995 120.200 -0.107 0.000 2.038 25 E HA -0.232 4.118 4.350 0.000 0.000 0.195 25 E C 2.166 178.838 176.600 0.120 0.000 1.000 25 E CA 1.773 58.138 56.400 -0.057 0.000 0.803 25 E CB -0.331 29.252 29.700 -0.195 0.000 0.750 25 E HN 0.735 nan 8.360 nan 0.000 0.448 26 Y N 0.110 120.423 120.300 0.022 0.000 2.283 26 Y HA -0.284 4.266 4.550 0.000 0.000 0.285 26 Y C 2.365 178.278 175.900 0.022 0.000 1.176 26 Y CA 0.112 58.236 58.100 0.040 0.000 1.229 26 Y CB -0.096 38.404 38.460 0.066 0.000 0.975 26 Y HN 0.145 nan 8.280 nan 0.000 0.537 27 A N 0.344 123.266 122.820 0.171 0.000 2.072 27 A HA -0.059 4.261 4.320 0.000 0.000 0.216 27 A C 1.982 179.607 177.584 0.068 0.000 1.156 27 A CA 0.316 52.412 52.037 0.098 0.000 0.701 27 A CB -0.254 18.790 19.000 0.074 0.000 0.816 27 A HN 0.373 nan 8.150 nan 0.000 0.458 28 R N -0.170 120.369 120.500 0.066 0.000 2.276 28 R HA 0.033 4.373 4.340 0.000 0.000 0.203 28 R C 1.100 177.426 176.300 0.043 0.000 1.017 28 R CA 0.723 56.847 56.100 0.041 0.000 1.010 28 R CB 0.019 30.337 30.300 0.030 0.000 0.900 28 R HN 0.402 nan 8.270 nan 0.000 0.469 29 E N 0.764 121.005 120.200 0.067 0.000 2.250 29 E HA 0.042 4.392 4.350 0.000 0.000 0.192 29 E C 1.811 178.427 176.600 0.026 0.000 0.986 29 E CA 0.677 57.108 56.400 0.052 0.000 0.849 29 E CB 0.262 30.005 29.700 0.073 0.000 0.797 29 E HN 0.288 nan 8.360 nan 0.000 0.482 30 A N 0.847 123.687 122.820 0.032 0.000 1.968 30 A HA -0.063 4.257 4.320 0.000 0.000 0.217 30 A C 2.461 180.049 177.584 0.008 0.000 1.169 30 A CA 0.783 52.830 52.037 0.016 0.000 0.638 30 A CB -0.353 18.661 19.000 0.024 0.000 0.812 30 A HN 0.094 nan 8.150 nan 0.000 0.446 31 V N 0.310 120.230 119.914 0.010 0.000 2.358 31 V HA -0.214 3.906 4.120 0.000 0.000 0.246 31 V C 2.358 178.446 176.094 -0.010 0.000 1.047 31 V CA 2.145 64.443 62.300 -0.003 0.000 1.035 31 V CB -0.618 31.203 31.823 -0.003 0.000 0.658 31 V HN 0.629 nan 8.190 nan 0.000 0.452 32 K N 0.123 120.521 120.400 -0.003 0.000 2.585 32 K HA -0.112 4.208 4.320 0.000 0.000 0.194 32 K C 1.637 178.231 176.600 -0.010 0.000 1.037 32 K CA 0.819 57.102 56.287 -0.006 0.000 0.964 32 K CB 0.011 32.512 32.500 0.002 0.000 0.787 32 K HN 0.400 nan 8.250 nan 0.000 0.488 33 K N -0.199 120.195 120.400 -0.011 0.000 2.358 33 K HA 0.080 4.400 4.320 0.000 0.000 0.197 33 K C 0.522 177.112 176.600 -0.017 0.000 1.025 33 K CA -0.037 56.242 56.287 -0.013 0.000 1.104 33 K CB 1.157 33.650 32.500 -0.012 0.000 0.855 33 K HN 0.083 nan 8.250 nan 0.000 0.531 34 G N 1.369 110.157 108.800 -0.021 0.000 2.389 34 G HA2 0.164 4.124 3.960 0.000 0.000 0.317 34 G HA3 0.164 4.124 3.960 0.000 0.000 0.317 34 G C -0.188 174.693 174.900 -0.032 0.000 1.137 34 G CA -0.507 44.577 45.100 -0.027 0.000 0.870 34 G HN 0.106 nan 8.290 nan 0.000 0.496 35 S N 1.411 117.091 115.700 -0.034 0.000 2.537 35 S HA 0.194 4.664 4.470 0.000 0.000 0.286 35 S C 0.833 175.403 174.600 -0.049 0.000 1.299 35 S CA -0.370 57.807 58.200 -0.038 0.000 1.067 35 S CB 0.305 63.483 63.200 -0.037 0.000 0.864 35 S HN 0.690 nan 8.310 nan 0.000 0.494 36 T N 2.438 116.962 114.554 -0.050 0.000 2.848 36 T HA 0.374 4.724 4.350 0.000 0.000 0.340 36 T C 0.278 174.933 174.700 -0.075 0.000 1.091 36 T CA 0.560 62.623 62.100 -0.062 0.000 1.123 36 T CB -0.076 68.755 68.868 -0.061 0.000 1.042 36 T HN 1.524 nan 8.240 nan 0.000 0.544 37 A N 1.944 124.711 122.820 -0.088 0.000 2.549 37 A HA 0.564 4.884 4.320 0.000 0.000 0.306 37 A C -0.721 176.795 177.584 -0.114 0.000 1.053 37 A CA -1.040 50.938 52.037 -0.099 0.000 0.892 37 A CB 0.596 19.538 19.000 -0.097 0.000 1.329 37 A HN 0.986 nan 8.150 nan 0.000 0.388 38 L N 0.326 121.480 121.223 -0.116 0.000 2.230 38 L HA 1.127 5.467 4.340 0.000 0.000 0.255 38 L C 0.056 176.861 176.870 -0.109 0.000 1.039 38 L CA -0.725 54.039 54.840 -0.127 0.000 0.846 38 L CB 2.183 44.167 42.059 -0.126 0.000 1.419 38 L HN 1.378 nan 8.230 nan 0.000 0.435 39 G N 1.060 109.795 108.800 -0.109 0.000 2.667 39 G HA2 0.600 4.560 3.960 0.000 0.000 0.294 39 G HA3 0.600 4.560 3.960 0.000 0.000 0.294 39 G C -1.422 173.435 174.900 -0.072 0.000 1.467 39 G CA -0.601 44.460 45.100 -0.066 0.000 0.852 39 G HN 0.950 nan 8.290 nan 0.000 0.521 40 M N 0.437 120.033 119.600 -0.007 0.000 2.413 40 M HA 0.597 5.077 4.480 0.000 0.000 0.287 40 M C -1.027 175.324 176.300 0.086 0.000 1.186 40 M CA -1.047 54.245 55.300 -0.013 0.000 0.927 40 M CB 2.436 35.021 32.600 -0.025 0.000 1.715 40 M HN 0.602 nan 8.290 nan 0.000 0.478 41 K N 1.606 122.014 120.400 0.013 0.000 2.107 41 K HA 0.794 5.114 4.320 0.000 0.000 0.251 41 K C -1.027 175.632 176.600 0.097 0.000 1.012 41 K CA -0.357 55.863 56.287 -0.113 0.000 0.920 41 K CB 0.826 33.239 32.500 -0.145 0.000 1.033 41 K HN 0.720 nan 8.250 nan 0.000 0.478 42 F N -2.141 117.858 119.950 0.083 0.000 3.918 42 F HA 0.552 5.079 4.527 0.000 0.000 0.324 42 F C -1.114 174.712 175.800 0.043 0.000 1.247 42 F CA -1.399 56.653 58.000 0.086 0.000 0.926 42 F CB 0.074 39.119 39.000 0.075 0.000 1.731 42 F HN 0.469 nan 8.300 nan 0.000 0.512 43 A N 1.105 124.271 122.820 0.577 0.000 2.544 43 A HA 0.379 4.699 4.320 0.000 0.000 0.301 43 A C -0.123 177.597 177.584 0.227 0.000 1.368 43 A CA 0.200 52.421 52.037 0.307 0.000 1.045 43 A CB -2.095 17.057 19.000 0.253 0.000 1.129 43 A HN 0.762 nan 8.150 nan 0.000 0.540 44 N N 0.972 119.666 118.700 -0.011 0.000 2.621 44 N HA -0.088 4.652 4.740 0.000 0.000 0.269 44 N C 0.197 175.550 175.510 -0.261 0.000 1.154 44 N CA 0.625 53.626 53.050 -0.082 0.000 0.696 44 N CB -0.851 37.646 38.487 0.017 0.000 0.878 44 N HN 1.827 nan 8.380 nan 0.000 0.550 45 G N -1.481 107.010 108.800 -0.514 0.000 2.355 45 G HA2 0.258 4.218 3.960 0.000 0.000 0.619 45 G HA3 0.258 4.218 3.960 0.000 0.000 0.619 45 G C -1.360 172.833 174.900 -1.179 0.000 1.337 45 G CA -0.325 44.356 45.100 -0.698 0.000 0.993 45 G HN 0.666 nan 8.290 nan 0.000 0.599 46 V N -0.131 119.348 119.914 -0.725 0.000 3.158 46 V HA 0.953 5.073 4.120 0.000 0.000 0.311 46 V C -0.815 175.238 176.094 -0.068 0.000 1.181 46 V CA 0.080 62.120 62.300 -0.433 0.000 1.054 46 V CB 1.949 33.648 31.823 -0.207 0.000 1.085 46 V HN 2.120 nan 8.190 nan 0.000 0.446 47 L N 1.814 123.107 121.223 0.117 0.000 2.341 47 L HA 0.855 5.195 4.340 0.000 0.000 0.254 47 L C -1.519 175.391 176.870 0.067 0.000 1.040 47 L CA -0.709 54.215 54.840 0.142 0.000 0.837 47 L CB 1.921 44.088 42.059 0.179 0.000 1.425 47 L HN 0.581 nan 8.230 nan 0.000 0.414 48 L N 1.509 122.744 121.223 0.020 0.000 2.455 48 L HA 0.650 4.990 4.340 0.000 0.000 0.264 48 L C -1.263 175.547 176.870 -0.099 0.000 0.968 48 L CA -0.415 54.410 54.840 -0.025 0.000 0.827 48 L CB 2.386 44.453 42.059 0.012 0.000 1.317 48 L HN 0.617 nan 8.230 nan 0.000 0.407 49 I N 1.402 121.903 120.570 -0.114 0.000 2.498 49 I HA 0.498 4.668 4.170 0.000 0.000 0.290 49 I C -0.413 175.634 176.117 -0.116 0.000 1.032 49 I CA -0.472 60.743 61.300 -0.142 0.000 1.073 49 I CB 2.182 40.087 38.000 -0.159 0.000 1.251 49 I HN 0.453 nan 8.210 nan 0.000 0.426 50 S N 3.611 119.247 115.700 -0.107 0.000 2.614 50 S HA 0.331 4.801 4.470 0.000 0.000 0.288 50 S C -1.086 173.467 174.600 -0.078 0.000 1.137 50 S CA -0.650 57.497 58.200 -0.089 0.000 0.992 50 S CB 1.447 64.599 63.200 -0.080 0.000 1.026 50 S HN 0.676 nan 8.310 nan 0.000 0.486 51 D N 2.853 123.211 120.400 -0.071 0.000 2.341 51 D HA 0.370 5.010 4.640 0.000 0.000 0.245 51 D C -0.707 175.564 176.300 -0.048 0.000 1.106 51 D CA 0.295 54.260 54.000 -0.058 0.000 0.905 51 D CB 0.520 41.287 40.800 -0.055 0.000 1.202 51 D HN 0.488 nan 8.370 nan 0.000 0.426 52 K N 2.665 123.042 120.400 -0.038 0.000 2.695 52 K HA 0.172 4.492 4.320 0.000 0.000 0.255 52 K C -0.949 175.638 176.600 -0.023 0.000 1.016 52 K CA -0.667 55.601 56.287 -0.031 0.000 0.928 52 K CB 1.469 33.952 32.500 -0.030 0.000 1.235 52 K HN 0.283 nan 8.250 nan 0.000 0.467 53 K N 2.416 122.804 120.400 -0.021 0.000 2.083 53 K HA 0.113 4.433 4.320 0.000 0.000 0.246 53 K C 0.142 176.734 176.600 -0.012 0.000 1.160 53 K CA -0.319 55.958 56.287 -0.016 0.000 1.060 53 K CB 0.113 32.603 32.500 -0.015 0.000 1.417 53 K HN 0.263 nan 8.250 nan 0.000 0.329 54 V N 2.973 122.880 119.914 -0.011 0.000 2.963 54 V HA -0.279 3.841 4.120 0.000 0.000 0.282 54 V C 1.001 177.091 176.094 -0.007 0.000 1.426 54 V CA 1.039 63.334 62.300 -0.008 0.000 1.447 54 V CB -0.438 31.383 31.823 -0.004 0.000 0.849 54 V HN 0.719 nan 8.190 nan 0.000 0.500 55 R N 2.360 122.856 120.500 -0.006 0.000 3.236 55 R HA 0.523 4.863 4.340 0.000 0.000 0.234 55 R C 0.196 176.494 176.300 -0.004 0.000 1.541 55 R CA -0.741 55.356 56.100 -0.005 0.000 1.038 55 R CB 0.754 31.050 30.300 -0.007 0.000 1.587 55 R HN 0.640 nan 8.270 nan 0.000 0.515 56 S N 1.395 117.093 115.700 -0.003 0.000 2.953 56 S HA -0.119 4.351 4.470 0.000 0.000 0.348 56 S C 1.297 175.896 174.600 -0.002 0.000 1.215 56 S CA 0.179 58.378 58.200 -0.002 0.000 1.019 56 S CB 0.252 63.450 63.200 -0.002 0.000 0.726 56 S HN 0.576 nan 8.310 nan 0.000 0.503 57 R N 4.437 124.936 120.500 -0.001 0.000 2.339 57 R HA 0.047 4.387 4.340 0.000 0.000 0.199 57 R C 1.134 177.434 176.300 0.000 0.000 1.018 57 R CA 0.802 56.903 56.100 0.000 0.000 1.036 57 R CB -0.409 29.892 30.300 0.001 0.000 0.899 57 R HN 0.670 nan 8.270 nan 0.000 0.473 58 L N 0.838 122.060 121.223 -0.000 0.000 2.591 58 L HA 0.265 4.605 4.340 0.000 0.000 0.228 58 L C 0.646 177.516 176.870 -0.000 0.000 1.133 58 L CA 0.092 54.932 54.840 -0.000 0.000 0.880 58 L CB 0.045 42.104 42.059 -0.000 0.000 1.033 58 L HN 0.119 nan 8.230 nan 0.000 0.450 59 I N 0.509 121.078 120.570 -0.001 0.000 2.297 59 I HA 0.092 4.262 4.170 0.000 0.000 0.291 59 I C 0.327 176.444 176.117 -0.001 0.000 1.033 59 I CA -0.583 60.716 61.300 -0.001 0.000 1.253 59 I CB 1.138 39.136 38.000 -0.003 0.000 1.396 59 I HN -0.059 nan 8.210 nan 0.000 0.476 60 E N 6.086 126.286 120.200 -0.000 0.000 2.463 60 E HA -0.116 4.234 4.350 0.000 0.000 0.248 60 E C 1.406 178.005 176.600 -0.001 0.000 1.106 60 E CA 0.217 56.617 56.400 0.000 0.000 0.946 60 E CB 0.474 30.174 29.700 0.001 0.000 0.971 60 E HN 0.554 nan 8.360 nan 0.000 0.478 61 Q N 3.484 123.284 119.800 -0.000 0.000 2.344 61 Q HA -0.341 3.999 4.340 0.000 0.000 0.212 61 Q C 0.750 176.749 176.000 -0.002 0.000 0.991 61 Q CA 1.562 57.364 55.803 -0.001 0.000 0.897 61 Q CB -0.190 28.549 28.738 0.001 0.000 0.915 61 Q HN 0.422 nan 8.270 nan 0.000 0.438 62 N N 1.484 120.184 118.700 -0.000 0.000 2.223 62 N HA -0.101 4.639 4.740 0.000 0.000 0.185 62 N C 0.994 176.501 175.510 -0.004 0.000 1.016 62 N CA 1.635 54.684 53.050 -0.001 0.000 0.863 62 N CB -0.098 38.390 38.487 0.001 0.000 0.983 62 N HN 0.509 nan 8.380 nan 0.000 0.429 63 S N 0.215 115.913 115.700 -0.004 0.000 2.577 63 S HA 0.369 4.839 4.470 0.000 0.000 0.239 63 S C 0.689 175.284 174.600 -0.009 0.000 1.236 63 S CA -0.699 57.498 58.200 -0.006 0.000 1.233 63 S CB -1.088 62.110 63.200 -0.003 0.000 0.908 63 S HN 0.391 nan 8.310 nan 0.000 0.493 64 I N -3.397 117.166 120.570 -0.012 0.000 3.251 64 I HA 0.466 4.636 4.170 0.000 0.000 0.319 64 I C -0.868 175.237 176.117 -0.020 0.000 1.488 64 I CA -0.446 60.846 61.300 -0.015 0.000 0.899 64 I CB 0.196 38.189 38.000 -0.012 0.000 1.621 64 I HN 0.014 nan 8.210 nan 0.000 0.629 65 E N 2.547 122.733 120.200 -0.023 0.000 2.063 65 E HA 0.323 4.673 4.350 0.000 0.000 0.265 65 E C 0.110 176.686 176.600 -0.041 0.000 0.919 65 E CA -0.548 55.833 56.400 -0.031 0.000 0.756 65 E CB 1.396 31.079 29.700 -0.028 0.000 1.120 65 E HN 0.285 nan 8.360 nan 0.000 0.414 66 K N 1.716 122.087 120.400 -0.048 0.000 2.589 66 K HA -0.044 4.276 4.320 0.000 0.000 0.195 66 K C 0.611 177.167 176.600 -0.074 0.000 1.040 66 K CA 0.744 56.995 56.287 -0.060 0.000 0.950 66 K CB 0.056 32.518 32.500 -0.064 0.000 0.781 66 K HN 0.478 nan 8.250 nan 0.000 0.486 67 I N 1.420 121.948 120.570 -0.071 0.000 2.377 67 I HA 0.077 4.247 4.170 0.000 0.000 0.293 67 I C -0.650 175.416 176.117 -0.085 0.000 0.987 67 I CA -0.552 60.696 61.300 -0.086 0.000 1.185 67 I CB 1.318 39.269 38.000 -0.081 0.000 1.341 67 I HN -0.027 nan 8.210 nan 0.000 0.455 68 Q N 7.043 126.782 119.800 -0.101 0.000 2.359 68 Q HA 0.452 4.792 4.340 0.000 0.000 0.274 68 Q C -1.191 174.737 176.000 -0.120 0.000 1.074 68 Q CA -0.737 55.014 55.803 -0.086 0.000 0.810 68 Q CB 2.994 31.702 28.738 -0.049 0.000 1.342 68 Q HN 0.608 nan 8.270 nan 0.000 0.427 69 L N 3.945 125.102 121.223 -0.110 0.000 2.334 69 L HA 0.141 4.481 4.340 0.000 0.000 0.286 69 L C 1.153 177.996 176.870 -0.044 0.000 1.108 69 L CA -0.188 54.576 54.840 -0.127 0.000 0.875 69 L CB 0.138 42.143 42.059 -0.091 0.000 1.246 69 L HN 0.599 nan 8.230 nan 0.000 0.439 70 I N 1.476 122.036 120.570 -0.017 0.000 2.202 70 I HA -0.138 4.032 4.170 0.000 0.000 0.242 70 I C 0.975 177.110 176.117 0.030 0.000 1.091 70 I CA 1.404 62.723 61.300 0.031 0.000 1.368 70 I CB -0.146 37.902 38.000 0.081 0.000 1.058 70 I HN 0.631 nan 8.210 nan 0.000 0.410 71 D N -2.069 118.363 120.400 0.054 0.000 2.636 71 D HA 0.156 4.796 4.640 0.000 0.000 0.275 71 D C 0.399 176.798 176.300 0.165 0.000 1.130 71 D CA -0.445 53.611 54.000 0.093 0.000 1.031 71 D CB 1.076 41.932 40.800 0.094 0.000 1.451 71 D HN -0.142 nan 8.370 nan 0.000 0.505 72 D N -0.417 120.144 120.400 0.268 0.000 2.144 72 D HA -0.115 4.525 4.640 0.000 0.000 0.200 72 D C 0.780 177.375 176.300 0.492 0.000 0.978 72 D CA 1.217 55.438 54.000 0.368 0.000 0.833 72 D CB 0.063 41.153 40.800 0.482 0.000 0.961 72 D HN 0.414 nan 8.370 nan 0.000 0.470 73 Y N -0.038 120.373 120.300 0.185 0.000 2.457 73 Y HA 0.188 4.738 4.550 0.000 0.000 0.263 73 Y C 0.753 176.850 175.900 0.329 0.000 1.164 73 Y CA -0.704 57.528 58.100 0.221 0.000 1.274 73 Y CB 0.136 38.659 38.460 0.105 0.000 1.097 73 Y HN -0.238 nan 8.280 nan 0.000 0.523 74 V N -2.345 117.848 119.914 0.465 0.000 3.049 74 V HA 1.038 5.158 4.120 0.000 0.000 0.309 74 V C -0.849 175.308 176.094 0.104 0.000 1.148 74 V CA -1.095 61.436 62.300 0.385 0.000 0.990 74 V CB 1.628 33.593 31.823 0.236 0.000 1.039 74 V HN 0.013 nan 8.190 nan 0.000 0.430 75 A N 2.127 124.963 122.820 0.028 0.000 2.601 75 A HA 1.103 5.423 4.320 0.000 0.000 0.291 75 A C -0.466 177.131 177.584 0.022 0.000 1.075 75 A CA -0.229 51.698 52.037 -0.184 0.000 0.671 75 A CB 1.331 19.860 19.000 -0.785 0.000 1.277 75 A HN 2.736 nan 8.150 nan 0.000 0.417 76 A N -0.741 122.061 122.820 -0.030 0.000 2.552 76 A HA 0.946 5.266 4.320 0.000 0.000 0.288 76 A C -1.324 176.163 177.584 -0.161 0.000 1.193 76 A CA -0.125 51.849 52.037 -0.106 0.000 0.713 76 A CB 1.163 19.995 19.000 -0.280 0.000 1.305 76 A HN 2.334 nan 8.150 nan 0.000 0.424 77 V N 0.222 120.002 119.914 -0.222 0.000 2.888 77 V HA 0.800 4.920 4.120 0.000 0.000 0.309 77 V C -0.171 175.801 176.094 -0.204 0.000 1.114 77 V CA 0.485 62.681 62.300 -0.173 0.000 0.940 77 V CB 2.176 33.919 31.823 -0.134 0.000 1.021 77 V HN 1.738 nan 8.190 nan 0.000 0.426 78 T N 1.878 116.342 114.554 -0.151 0.000 2.919 78 T HA 0.814 5.164 4.350 0.000 0.000 0.282 78 T C -0.245 174.396 174.700 -0.098 0.000 1.020 78 T CA -0.383 61.635 62.100 -0.136 0.000 0.994 78 T CB 1.685 70.488 68.868 -0.108 0.000 1.180 78 T HN 1.524 nan 8.240 nan 0.000 0.566 79 S N -0.521 115.131 115.700 -0.079 0.000 2.481 79 S HA 0.612 5.082 4.470 0.000 0.000 0.262 79 S C -0.225 174.352 174.600 -0.039 0.000 1.061 79 S CA 0.326 58.491 58.200 -0.059 0.000 1.039 79 S CB 0.115 63.276 63.200 -0.065 0.000 1.170 79 S HN 1.937 nan 8.310 nan 0.000 0.437 80 G N 3.091 111.874 108.800 -0.028 0.000 2.439 80 G HA2 0.226 4.186 3.960 0.000 0.000 0.186 80 G HA3 0.226 4.186 3.960 0.000 0.000 0.186 80 G C -1.855 173.040 174.900 -0.008 0.000 1.260 80 G CA -0.735 44.357 45.100 -0.013 0.000 1.020 80 G HN 0.808 nan 8.290 nan 0.000 0.470 81 L N 1.939 123.163 121.223 0.002 0.000 2.534 81 L HA 0.211 4.551 4.340 0.000 0.000 0.271 81 L C 2.317 179.189 176.870 0.004 0.000 1.178 81 L CA 0.794 55.636 54.840 0.003 0.000 0.907 81 L CB 0.786 42.849 42.059 0.008 0.000 1.164 81 L HN 0.931 nan 8.230 nan 0.000 0.482 82 V N 2.180 122.093 119.914 -0.002 0.000 2.407 82 V HA -0.250 3.870 4.120 0.000 0.000 0.248 82 V C 2.125 178.223 176.094 0.006 0.000 1.055 82 V CA 1.536 63.835 62.300 -0.002 0.000 1.049 82 V CB -1.407 30.413 31.823 -0.005 0.000 0.662 82 V HN 0.833 nan 8.190 nan 0.000 0.455 83 A N 1.334 124.160 122.820 0.009 0.000 1.841 83 A HA -0.284 4.036 4.320 0.000 0.000 0.216 83 A C 1.879 179.483 177.584 0.033 0.000 1.199 83 A CA 2.403 54.449 52.037 0.015 0.000 0.621 83 A CB -1.222 17.782 19.000 0.006 0.000 0.835 83 A HN 0.552 nan 8.150 nan 0.000 0.445 84 D N -0.047 120.380 120.400 0.045 0.000 2.221 84 D HA -0.001 4.639 4.640 0.000 0.000 0.204 84 D C 2.069 178.423 176.300 0.090 0.000 0.982 84 D CA 1.287 55.356 54.000 0.115 0.000 0.857 84 D CB -0.307 40.575 40.800 0.137 0.000 0.934 84 D HN 0.474 nan 8.370 nan 0.000 0.475 85 A N 1.037 123.879 122.820 0.037 0.000 1.829 85 A HA -0.267 4.053 4.320 0.000 0.000 0.216 85 A C 2.132 179.721 177.584 0.007 0.000 1.207 85 A CA 2.045 54.084 52.037 0.004 0.000 0.622 85 A CB -0.828 18.166 19.000 -0.010 0.000 0.846 85 A HN 0.179 nan 8.150 nan 0.000 0.447 86 R N -0.407 120.101 120.500 0.013 0.000 2.136 86 R HA -0.201 4.139 4.340 0.000 0.000 0.242 86 R C 1.982 178.302 176.300 0.034 0.000 1.131 86 R CA 2.670 58.781 56.100 0.018 0.000 0.937 86 R CB -0.918 29.394 30.300 0.020 0.000 0.863 86 R HN 0.308 nan 8.270 nan 0.000 0.435 87 V N 1.582 121.527 119.914 0.052 0.000 2.222 87 V HA -0.345 3.775 4.120 0.000 0.000 0.252 87 V C 2.579 178.706 176.094 0.054 0.000 1.060 87 V CA 2.438 64.783 62.300 0.075 0.000 1.027 87 V CB -0.753 31.146 31.823 0.127 0.000 0.644 87 V HN 0.371 nan 8.190 nan 0.000 0.448 88 L N -0.368 120.849 121.223 -0.010 0.000 2.013 88 L HA -0.212 4.128 4.340 0.000 0.000 0.212 88 L C 2.532 179.432 176.870 0.049 0.000 1.073 88 L CA 1.555 56.343 54.840 -0.087 0.000 0.753 88 L CB -0.888 41.056 42.059 -0.191 0.000 0.890 88 L HN 0.211 nan 8.230 nan 0.000 0.432 89 V N 0.060 119.995 119.914 0.036 0.000 2.250 89 V HA -0.408 3.712 4.120 0.000 0.000 0.253 89 V C 2.139 178.283 176.094 0.083 0.000 1.065 89 V CA 2.378 64.713 62.300 0.057 0.000 1.039 89 V CB -0.634 31.201 31.823 0.021 0.000 0.647 89 V HN 0.462 nan 8.190 nan 0.000 0.446 90 D N -1.008 119.437 120.400 0.076 0.000 2.092 90 D HA -0.194 4.446 4.640 0.000 0.000 0.193 90 D C 1.873 178.225 176.300 0.086 0.000 0.994 90 D CA 1.446 55.488 54.000 0.070 0.000 0.828 90 D CB -0.331 40.512 40.800 0.072 0.000 0.963 90 D HN 0.391 nan 8.370 nan 0.000 0.450 91 F N 1.140 121.076 119.950 -0.023 0.000 2.115 91 F HA -0.288 4.239 4.527 0.000 0.000 0.300 91 F C 2.134 177.917 175.800 -0.029 0.000 1.092 91 F CA 1.730 59.708 58.000 -0.036 0.000 1.245 91 F CB -0.500 38.454 39.000 -0.078 0.000 0.995 91 F HN -0.030 nan 8.300 nan 0.000 0.481 92 A N 0.472 123.384 122.820 0.153 0.000 1.841 92 A HA -0.238 4.082 4.320 0.000 0.000 0.216 92 A C 2.379 179.942 177.584 -0.034 0.000 1.199 92 A CA 2.001 54.084 52.037 0.076 0.000 0.621 92 A CB -0.927 18.221 19.000 0.246 0.000 0.835 92 A HN 0.414 nan 8.150 nan 0.000 0.445 93 R N -0.655 119.846 120.500 0.002 0.000 2.112 93 R HA -0.174 4.166 4.340 0.000 0.000 0.242 93 R C 2.128 178.379 176.300 -0.081 0.000 1.137 93 R CA 1.903 57.988 56.100 -0.025 0.000 0.944 93 R CB -0.692 29.606 30.300 -0.005 0.000 0.857 93 R HN 0.635 nan 8.270 nan 0.000 0.435 94 I N 0.133 120.630 120.570 -0.121 0.000 2.113 94 I HA -0.285 3.885 4.170 0.000 0.000 0.238 94 I C 2.439 178.399 176.117 -0.260 0.000 1.070 94 I CA 1.288 62.480 61.300 -0.180 0.000 1.332 94 I CB -0.402 37.473 38.000 -0.208 0.000 1.044 94 I HN 0.107 nan 8.210 nan 0.000 0.402 95 S N 0.635 116.086 115.700 -0.414 0.000 2.374 95 S HA -0.252 4.218 4.470 0.000 0.000 0.227 95 S C 2.225 176.688 174.600 -0.228 0.000 1.037 95 S CA 1.443 59.395 58.200 -0.413 0.000 1.024 95 S CB -0.486 62.416 63.200 -0.496 0.000 0.861 95 S HN 0.550 nan 8.310 nan 0.000 0.456 96 A N 1.862 124.576 122.820 -0.176 0.000 1.870 96 A HA -0.272 4.048 4.320 0.000 0.000 0.219 96 A C 2.155 179.680 177.584 -0.099 0.000 1.224 96 A CA 1.952 53.920 52.037 -0.114 0.000 0.650 96 A CB -1.023 17.931 19.000 -0.076 0.000 0.836 96 A HN 0.423 nan 8.150 nan 0.000 0.454 97 Q N -0.431 119.311 119.800 -0.098 0.000 1.998 97 Q HA -0.289 4.051 4.340 0.000 0.000 0.209 97 Q C 2.226 178.168 176.000 -0.096 0.000 1.002 97 Q CA 2.313 58.065 55.803 -0.085 0.000 0.858 97 Q CB -0.958 27.732 28.738 -0.080 0.000 0.932 97 Q HN 0.874 nan 8.270 nan 0.000 0.416 98 Q N 0.274 120.000 119.800 -0.123 0.000 2.082 98 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 98 Q C 2.099 178.018 176.000 -0.135 0.000 1.002 98 Q CA 1.391 57.114 55.803 -0.132 0.000 0.868 98 Q CB -0.216 28.430 28.738 -0.154 0.000 0.931 98 Q HN 0.360 nan 8.270 nan 0.000 0.414 99 E N 0.990 121.124 120.200 -0.110 0.000 2.070 99 E HA -0.208 4.142 4.350 0.000 0.000 0.197 99 E C 1.879 178.473 176.600 -0.010 0.000 1.004 99 E CA 1.170 57.542 56.400 -0.046 0.000 0.805 99 E CB -0.080 29.612 29.700 -0.013 0.000 0.744 99 E HN 0.249 nan 8.360 nan 0.000 0.451 100 K N 0.254 120.635 120.400 -0.031 0.000 2.209 100 K HA -0.093 4.227 4.320 0.000 0.000 0.204 100 K C 2.017 178.597 176.600 -0.034 0.000 1.048 100 K CA 0.787 57.062 56.287 -0.021 0.000 0.940 100 K CB 0.060 32.535 32.500 -0.043 0.000 0.729 100 K HN -0.013 nan 8.250 nan 0.000 0.451 101 V N 0.545 120.416 119.914 -0.072 0.000 2.992 101 V HA -0.096 4.024 4.120 0.000 0.000 0.250 101 V C 1.676 177.699 176.094 -0.118 0.000 1.090 101 V CA 1.896 64.149 62.300 -0.080 0.000 1.101 101 V CB 0.116 31.891 31.823 -0.081 0.000 0.743 101 V HN 0.524 nan 8.190 nan 0.000 0.468 102 T N -2.660 111.764 114.554 -0.216 0.000 3.067 102 T HA -0.015 4.335 4.350 0.000 0.000 0.261 102 T C 1.315 175.782 174.700 -0.387 0.000 1.110 102 T CA 1.014 62.897 62.100 -0.362 0.000 1.113 102 T CB -0.295 68.224 68.868 -0.581 0.000 0.917 102 T HN 0.529 nan 8.240 nan 0.000 0.499 103 Y N 0.696 120.971 120.300 -0.041 0.000 2.500 103 Y HA 0.538 5.088 4.550 0.000 0.000 0.246 103 Y C 1.974 177.850 175.900 -0.039 0.000 1.146 103 Y CA -1.031 57.046 58.100 -0.038 0.000 1.230 103 Y CB 0.317 38.753 38.460 -0.041 0.000 1.214 103 Y HN 0.324 nan 8.280 nan 0.000 0.526 104 G N 0.714 109.560 108.800 0.078 0.000 2.234 104 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 104 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 104 G C 0.223 175.129 174.900 0.011 0.000 0.987 104 G CA 0.446 45.565 45.100 0.031 0.000 0.625 104 G HN 0.751 nan 8.290 nan 0.000 0.532 105 S N -1.400 114.317 115.700 0.028 0.000 2.586 105 S HA 0.502 4.972 4.470 0.000 0.000 0.277 105 S C -0.531 174.068 174.600 -0.001 0.000 1.131 105 S CA -0.252 57.936 58.200 -0.019 0.000 0.848 105 S CB 1.365 64.536 63.200 -0.048 0.000 1.091 105 S HN 1.324 nan 8.310 nan 0.000 0.453 106 L N 4.060 125.259 121.223 -0.040 0.000 2.449 106 L HA 0.212 4.552 4.340 0.000 0.000 0.266 106 L C 0.987 177.840 176.870 -0.029 0.000 1.321 106 L CA 0.324 55.151 54.840 -0.023 0.000 1.194 106 L CB -1.016 41.019 42.059 -0.040 0.000 1.384 106 L HN 0.799 nan 8.230 nan 0.000 0.438 107 V N 3.496 123.394 119.914 -0.027 0.000 2.215 107 V HA -0.214 3.906 4.120 0.000 0.000 0.246 107 V C 1.393 177.463 176.094 -0.041 0.000 1.047 107 V CA 1.530 63.796 62.300 -0.057 0.000 0.999 107 V CB -0.435 31.314 31.823 -0.124 0.000 0.635 107 V HN 0.756 nan 8.190 nan 0.000 0.450 108 N N -0.133 118.537 118.700 -0.051 0.000 2.437 108 N HA 0.298 5.038 4.740 0.000 0.000 0.259 108 N C 0.564 176.070 175.510 -0.007 0.000 0.983 108 N CA -0.073 52.967 53.050 -0.018 0.000 0.937 108 N CB 1.459 39.923 38.487 -0.038 0.000 1.122 108 N HN 0.248 nan 8.380 nan 0.000 0.499 109 I N 1.845 122.446 120.570 0.052 0.000 2.657 109 I HA -0.239 3.931 4.170 0.000 0.000 0.261 109 I C 2.036 178.112 176.117 -0.068 0.000 1.212 109 I CA 0.783 62.113 61.300 0.051 0.000 1.453 109 I CB 0.067 38.186 38.000 0.198 0.000 1.092 109 I HN 0.659 nan 8.210 nan 0.000 0.452 110 E N 1.828 121.987 120.200 -0.069 0.000 2.012 110 E HA -0.258 4.092 4.350 0.000 0.000 0.197 110 E C 1.629 178.029 176.600 -0.332 0.000 1.007 110 E CA 1.898 58.093 56.400 -0.342 0.000 0.816 110 E CB -0.147 29.477 29.700 -0.127 0.000 0.762 110 E HN 0.657 nan 8.360 nan 0.000 0.451 111 N N 0.675 119.268 118.700 -0.178 0.000 2.651 111 N HA -0.166 4.574 4.740 0.000 0.000 0.193 111 N C 1.836 177.248 175.510 -0.163 0.000 1.149 111 N CA 0.180 53.148 53.050 -0.138 0.000 0.933 111 N CB -0.089 38.367 38.487 -0.052 0.000 0.974 111 N HN 0.142 nan 8.380 nan 0.000 0.448 112 L N 0.705 121.789 121.223 -0.231 0.000 2.127 112 L HA 0.037 4.377 4.340 0.000 0.000 0.203 112 L C 1.944 178.572 176.870 -0.402 0.000 1.080 112 L CA 1.138 55.812 54.840 -0.277 0.000 0.768 112 L CB -0.416 41.462 42.059 -0.302 0.000 0.924 112 L HN -0.071 nan 8.230 nan 0.000 0.444 113 V N 0.039 119.622 119.914 -0.551 0.000 2.667 113 V HA -0.193 3.927 4.120 0.000 0.000 0.252 113 V C 2.588 178.512 176.094 -0.284 0.000 1.065 113 V CA 1.698 63.651 62.300 -0.577 0.000 1.083 113 V CB -0.787 30.623 31.823 -0.689 0.000 0.692 113 V HN 0.493 nan 8.190 nan 0.000 0.468 114 K N 0.827 121.077 120.400 -0.250 0.000 1.973 114 K HA -0.161 4.159 4.320 0.000 0.000 0.212 114 K C 2.355 178.923 176.600 -0.052 0.000 1.047 114 K CA 1.544 57.752 56.287 -0.132 0.000 0.937 114 K CB -0.316 32.119 32.500 -0.108 0.000 0.721 114 K HN 0.189 nan 8.250 nan 0.000 0.440 115 R N -0.047 120.438 120.500 -0.025 0.000 2.165 115 R HA -0.197 4.143 4.340 0.000 0.000 0.254 115 R C 2.183 178.623 176.300 0.235 0.000 1.153 115 R CA 2.002 58.168 56.100 0.110 0.000 0.971 115 R CB -0.665 29.674 30.300 0.065 0.000 0.878 115 R HN 0.148 nan 8.270 nan 0.000 0.449 116 V N 0.192 120.187 119.914 0.135 0.000 2.379 116 V HA -0.179 3.941 4.120 0.000 0.000 0.245 116 V C 2.402 178.472 176.094 -0.041 0.000 1.044 116 V CA 1.773 64.132 62.300 0.098 0.000 1.036 116 V CB -0.610 31.303 31.823 0.150 0.000 0.664 116 V HN 0.419 nan 8.190 nan 0.000 0.453 117 A N 0.150 122.961 122.820 -0.016 0.000 1.877 117 A HA -0.242 4.078 4.320 0.000 0.000 0.216 117 A C 2.010 179.570 177.584 -0.041 0.000 1.186 117 A CA 1.966 53.989 52.037 -0.024 0.000 0.620 117 A CB -0.676 18.315 19.000 -0.015 0.000 0.822 117 A HN 0.532 nan 8.150 nan 0.000 0.443 118 D N -0.815 119.571 120.400 -0.024 0.000 2.149 118 D HA -0.184 4.456 4.640 0.000 0.000 0.198 118 D C 2.050 178.324 176.300 -0.043 0.000 0.990 118 D CA 1.827 55.819 54.000 -0.013 0.000 0.839 118 D CB -0.331 40.480 40.800 0.017 0.000 0.948 118 D HN 0.599 nan 8.370 nan 0.000 0.460 119 Q N 0.536 120.262 119.800 -0.123 0.000 1.967 119 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 119 Q C 2.228 178.111 176.000 -0.194 0.000 0.985 119 Q CA 1.391 57.033 55.803 -0.267 0.000 0.839 119 Q CB -0.330 27.935 28.738 -0.788 0.000 0.906 119 Q HN 0.220 nan 8.270 nan 0.000 0.423 120 M N 0.017 119.443 119.600 -0.289 0.000 2.144 120 M HA -0.228 4.252 4.480 0.000 0.000 0.260 120 M C 2.293 178.608 176.300 0.026 0.000 1.067 120 M CA 1.771 56.960 55.300 -0.185 0.000 1.095 120 M CB -0.481 31.996 32.600 -0.205 0.000 1.365 120 M HN 0.354 nan 8.290 nan 0.000 0.406 121 Q N 1.109 120.910 119.800 0.002 0.000 2.002 121 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 121 Q C 1.816 177.830 176.000 0.022 0.000 0.988 121 Q CA 1.903 57.717 55.803 0.019 0.000 0.843 121 Q CB -0.452 28.289 28.738 0.004 0.000 0.908 121 Q HN 0.584 nan 8.270 nan 0.000 0.420 122 Q N -0.530 119.270 119.800 0.001 0.000 2.028 122 Q HA -0.240 4.100 4.340 0.000 0.000 0.213 122 Q C 1.839 177.717 176.000 -0.204 0.000 1.017 122 Q CA 2.235 57.941 55.803 -0.161 0.000 0.875 122 Q CB -0.497 28.156 28.738 -0.142 0.000 0.962 122 Q HN 0.487 nan 8.270 nan 0.000 0.413 123 Y N 0.155 120.341 120.300 -0.189 0.000 2.738 123 Y HA -0.128 4.422 4.550 0.000 0.000 0.293 123 Y C 1.673 177.513 175.900 -0.100 0.000 1.156 123 Y CA 1.367 59.384 58.100 -0.137 0.000 1.410 123 Y CB -0.580 37.849 38.460 -0.051 0.000 0.966 123 Y HN 0.196 nan 8.280 nan 0.000 0.568 124 T N -3.830 110.738 114.554 0.023 0.000 3.355 124 T HA 0.278 4.628 4.350 0.000 0.000 0.276 124 T C 0.635 175.327 174.700 -0.014 0.000 1.003 124 T CA -0.242 61.862 62.100 0.006 0.000 0.943 124 T CB 0.254 69.131 68.868 0.015 0.000 1.158 124 T HN 0.403 nan 8.240 nan 0.000 0.513 125 Q N -0.093 119.705 119.800 -0.004 0.000 1.892 125 Q HA 0.294 4.634 4.340 0.000 0.000 0.200 125 Q C -1.067 175.185 176.000 0.421 0.000 0.726 125 Q CA -0.413 55.473 55.803 0.138 0.000 0.853 125 Q CB 1.020 29.852 28.738 0.157 0.000 1.211 125 Q HN 0.739 nan 8.270 nan 0.000 0.420 126 Y N -0.483 119.773 120.300 -0.073 0.000 2.429 126 Y HA 0.649 5.199 4.550 0.000 0.000 0.342 126 Y C 0.810 176.658 175.900 -0.087 0.000 1.004 126 Y CA -1.409 56.640 58.100 -0.085 0.000 1.075 126 Y CB 1.776 40.162 38.460 -0.123 0.000 1.214 126 Y HN 0.054 nan 8.280 nan 0.000 0.455 127 G N 0.047 108.893 108.800 0.077 0.000 2.616 127 G HA2 0.382 4.342 3.960 0.000 0.000 0.268 127 G HA3 0.382 4.342 3.960 0.000 0.000 0.268 127 G C 0.886 175.794 174.900 0.012 0.000 1.213 127 G CA 0.047 45.160 45.100 0.021 0.000 0.926 127 G HN 1.106 nan 8.290 nan 0.000 0.523 128 G N -2.565 106.231 108.800 -0.006 0.000 2.184 128 G HA2 -0.135 3.825 3.960 0.000 0.000 0.264 128 G HA3 -0.135 3.825 3.960 0.000 0.000 0.264 128 G C 0.241 175.122 174.900 -0.032 0.000 0.975 128 G CA 0.840 45.931 45.100 -0.016 0.000 0.642 128 G HN 1.496 nan 8.290 nan 0.000 0.536 129 V N -0.426 119.464 119.914 -0.041 0.000 3.141 129 V HA 0.924 5.044 4.120 0.000 0.000 0.312 129 V C 0.081 176.159 176.094 -0.027 0.000 1.157 129 V CA -0.652 61.604 62.300 -0.072 0.000 1.041 129 V CB 2.040 33.727 31.823 -0.225 0.000 1.071 129 V HN 0.861 nan 8.190 nan 0.000 0.441 130 R N 0.468 120.969 120.500 0.002 0.000 2.604 130 R HA 0.712 5.052 4.340 0.000 0.000 0.281 130 R C -3.261 173.045 176.300 0.010 0.000 1.020 130 R CA -1.665 54.438 56.100 0.005 0.000 0.899 130 R CB 1.869 32.160 30.300 -0.015 0.000 1.205 130 R HN 0.420 nan 8.270 nan 0.000 0.450 131 P HA 0.004 nan 4.420 nan 0.000 0.271 131 P C -1.132 176.120 177.300 -0.081 0.000 1.233 131 P CA -0.146 62.980 63.100 0.043 0.000 0.789 131 P CB 0.231 31.977 31.700 0.078 0.000 0.951 132 Y N -0.539 119.715 120.300 -0.076 0.000 2.377 132 Y HA 0.347 4.897 4.550 0.000 0.000 0.330 132 Y C 1.851 177.720 175.900 -0.051 0.000 1.108 132 Y CA 0.238 58.281 58.100 -0.096 0.000 1.308 132 Y CB -0.044 38.318 38.460 -0.164 0.000 1.216 132 Y HN 0.407 nan 8.280 nan 0.000 0.518 133 G N 2.845 111.694 108.800 0.081 0.000 3.474 133 G HA2 0.377 4.337 3.960 0.000 0.000 0.269 133 G HA3 0.377 4.337 3.960 0.000 0.000 0.269 133 G C -0.533 174.394 174.900 0.044 0.000 1.339 133 G CA -0.039 45.093 45.100 0.053 0.000 1.258 133 G HN 0.381 nan 8.290 nan 0.000 0.560 134 V N -0.476 119.471 119.914 0.055 0.000 2.960 134 V HA 0.715 4.835 4.120 0.000 0.000 0.315 134 V C -0.176 175.904 176.094 -0.024 0.000 1.087 134 V CA -0.712 61.592 62.300 0.007 0.000 0.982 134 V CB 2.246 34.068 31.823 -0.002 0.000 1.039 134 V HN 0.127 nan 8.190 nan 0.000 0.437 135 S N 2.580 118.246 115.700 -0.057 0.000 2.594 135 S HA 0.774 5.244 4.470 0.000 0.000 0.296 135 S C -1.284 173.232 174.600 -0.140 0.000 1.124 135 S CA -0.420 57.734 58.200 -0.077 0.000 1.011 135 S CB 1.287 64.452 63.200 -0.059 0.000 1.016 135 S HN 0.417 nan 8.310 nan 0.000 0.485 136 L N 3.508 124.612 121.223 -0.198 0.000 2.346 136 L HA 0.645 4.985 4.340 0.000 0.000 0.276 136 L C -0.509 176.101 176.870 -0.433 0.000 1.006 136 L CA -0.263 54.344 54.840 -0.388 0.000 0.817 136 L CB 1.071 42.773 42.059 -0.595 0.000 1.272 136 L HN 0.583 nan 8.230 nan 0.000 0.421 137 I N 2.963 123.274 120.570 -0.432 0.000 2.382 137 I HA 0.389 4.559 4.170 0.000 0.000 0.286 137 I C -0.824 175.116 176.117 -0.294 0.000 1.002 137 I CA -0.288 60.853 61.300 -0.266 0.000 1.135 137 I CB 0.976 38.873 38.000 -0.172 0.000 1.288 137 I HN 0.313 nan 8.210 nan 0.000 0.448 138 F N 4.669 124.682 119.950 0.106 0.000 2.399 138 F HA 0.798 5.325 4.527 0.000 0.000 0.328 138 F C 0.482 176.377 175.800 0.159 0.000 1.084 138 F CA -0.544 57.542 58.000 0.144 0.000 1.053 138 F CB 1.747 40.877 39.000 0.215 0.000 1.209 138 F HN 0.434 nan 8.300 nan 0.000 0.502 139 A N 1.106 124.147 122.820 0.369 0.000 2.555 139 A HA 0.826 5.146 4.320 0.000 0.000 0.297 139 A C -0.565 177.239 177.584 0.366 0.000 1.060 139 A CA 0.067 52.269 52.037 0.274 0.000 0.710 139 A CB 1.317 20.440 19.000 0.206 0.000 1.282 139 A HN 1.319 nan 8.150 nan 0.000 0.399 140 G N 0.128 109.059 108.800 0.218 0.000 2.335 140 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 140 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 140 G C -2.060 172.885 174.900 0.074 0.000 1.261 140 G CA -0.417 44.812 45.100 0.216 0.000 0.871 140 G HN 0.911 nan 8.290 nan 0.000 0.491 141 I N 2.390 123.030 120.570 0.115 0.000 2.466 141 I HA 0.491 4.661 4.170 0.000 0.000 0.289 141 I C -1.081 175.117 176.117 0.135 0.000 1.026 141 I CA -0.811 60.542 61.300 0.088 0.000 1.078 141 I CB 1.215 39.254 38.000 0.064 0.000 1.249 141 I HN 0.792 nan 8.210 nan 0.000 0.429 142 D N 4.846 125.296 120.400 0.082 0.000 2.714 142 D HA 0.207 4.847 4.640 0.000 0.000 0.278 142 D C 0.454 176.776 176.300 0.037 0.000 1.102 142 D CA -0.490 53.547 54.000 0.062 0.000 1.108 142 D CB 0.731 41.568 40.800 0.061 0.000 1.444 142 D HN 0.136 nan 8.370 nan 0.000 0.568 143 Q N -0.567 119.242 119.800 0.015 0.000 2.344 143 Q HA -0.108 4.232 4.340 0.000 0.000 0.212 143 Q C 1.674 177.677 176.000 0.006 0.000 0.991 143 Q CA 1.272 57.077 55.803 0.004 0.000 0.897 143 Q CB -0.361 28.367 28.738 -0.015 0.000 0.915 143 Q HN 0.527 nan 8.270 nan 0.000 0.438 144 I N -1.877 118.700 120.570 0.011 0.000 2.628 144 I HA 0.148 4.318 4.170 0.000 0.000 0.255 144 I C 1.404 177.521 176.117 -0.001 0.000 1.119 144 I CA 1.233 62.537 61.300 0.006 0.000 1.448 144 I CB -0.057 37.951 38.000 0.013 0.000 1.133 144 I HN 0.226 nan 8.210 nan 0.000 0.438 145 G N -0.751 108.050 108.800 0.000 0.000 2.247 145 G HA2 0.023 3.983 3.960 0.000 0.000 0.229 145 G HA3 0.023 3.983 3.960 0.000 0.000 0.229 145 G C -2.890 171.985 174.900 -0.043 0.000 1.345 145 G CA -0.956 44.131 45.100 -0.021 0.000 1.100 145 G HN -0.144 nan 8.290 nan 0.000 0.473 146 P HA 0.378 nan 4.420 nan 0.000 0.265 146 P C -0.513 176.716 177.300 -0.119 0.000 1.193 146 P CA 0.338 63.355 63.100 -0.138 0.000 0.765 146 P CB 0.435 32.015 31.700 -0.201 0.000 0.823 147 R N 2.532 122.965 120.500 -0.111 0.000 2.673 147 R HA 0.710 5.050 4.340 0.000 0.000 0.281 147 R C -1.372 174.812 176.300 -0.193 0.000 0.991 147 R CA -0.997 54.995 56.100 -0.181 0.000 0.896 147 R CB 1.839 32.120 30.300 -0.033 0.000 1.201 147 R HN 0.360 nan 8.270 nan 0.000 0.457 148 L N 2.733 123.701 121.223 -0.424 0.000 2.528 148 L HA 0.571 4.911 4.340 0.000 0.000 0.267 148 L C -1.859 174.803 176.870 -0.347 0.000 0.961 148 L CA -0.274 54.429 54.840 -0.229 0.000 0.866 148 L CB 1.246 43.237 42.059 -0.112 0.000 1.248 148 L HN 0.540 nan 8.230 nan 0.000 0.404 149 F N 2.500 122.572 119.950 0.204 0.000 2.588 149 F HA 0.655 5.182 4.527 0.000 0.000 0.314 149 F C -0.603 175.315 175.800 0.196 0.000 1.069 149 F CA -0.696 57.453 58.000 0.248 0.000 0.931 149 F CB 2.184 41.337 39.000 0.255 0.000 1.260 149 F HN 0.528 nan 8.300 nan 0.000 0.465 150 D N 0.650 121.291 120.400 0.401 0.000 2.542 150 D HA 0.206 4.846 4.640 0.000 0.000 0.252 150 D C -1.399 175.010 176.300 0.182 0.000 1.222 150 D CA -0.285 53.813 54.000 0.163 0.000 0.895 150 D CB 1.154 41.935 40.800 -0.031 0.000 1.207 150 D HN 0.531 nan 8.370 nan 0.000 0.558 151 C N 4.878 124.250 119.300 0.120 0.000 2.265 151 C HA 0.408 4.868 4.460 0.000 0.000 0.332 151 C C 0.158 175.163 174.990 0.026 0.000 1.248 151 C CA -0.454 58.626 59.018 0.104 0.000 1.727 151 C CB -0.468 27.376 27.740 0.174 0.000 2.348 151 C HN 0.721 nan 8.230 nan 0.000 0.519 152 D N 5.938 126.359 120.400 0.036 0.000 2.432 152 D HA 0.275 4.915 4.640 0.000 0.000 0.258 152 D C -1.943 174.363 176.300 0.010 0.000 1.146 152 D CA -1.331 52.679 54.000 0.016 0.000 1.015 152 D CB 0.831 41.649 40.800 0.030 0.000 1.107 152 D HN 0.200 nan 8.370 nan 0.000 0.529 153 P HA -0.103 nan 4.420 nan 0.000 0.217 153 P C 0.937 178.260 177.300 0.038 0.000 1.151 153 P CA 2.411 65.532 63.100 0.035 0.000 0.849 153 P CB -0.045 31.681 31.700 0.044 0.000 0.787 154 A N -1.609 121.228 122.820 0.027 0.000 2.235 154 A HA 0.398 4.718 4.320 0.000 0.000 0.208 154 A C 1.692 179.289 177.584 0.022 0.000 1.172 154 A CA 0.948 53.000 52.037 0.025 0.000 0.786 154 A CB -1.179 17.831 19.000 0.016 0.000 0.804 154 A HN 0.272 nan 8.150 nan 0.000 0.479 155 G N -1.793 107.016 108.800 0.015 0.000 2.176 155 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 155 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 155 G C 0.356 175.270 174.900 0.024 0.000 0.986 155 G CA 0.236 45.341 45.100 0.009 0.000 0.643 155 G HN 0.576 nan 8.290 nan 0.000 0.522 156 T N 2.167 116.742 114.554 0.036 0.000 2.799 156 T HA 0.503 4.853 4.350 0.000 0.000 0.296 156 T C 0.694 175.441 174.700 0.079 0.000 0.947 156 T CA 0.851 62.981 62.100 0.052 0.000 1.141 156 T CB 0.567 69.468 68.868 0.054 0.000 0.891 156 T HN 0.890 nan 8.240 nan 0.000 0.533 157 I N 1.333 121.954 120.570 0.084 0.000 2.545 157 I HA 0.657 4.827 4.170 0.000 0.000 0.292 157 I C -0.644 175.575 176.117 0.170 0.000 1.040 157 I CA -1.024 60.357 61.300 0.135 0.000 1.068 157 I CB 2.198 40.239 38.000 0.068 0.000 1.251 157 I HN 0.443 nan 8.210 nan 0.000 0.424 158 N N 3.302 122.169 118.700 0.279 0.000 2.287 158 N HA 0.259 4.999 4.740 0.000 0.000 0.289 158 N C -1.646 174.053 175.510 0.314 0.000 1.066 158 N CA -0.782 52.385 53.050 0.195 0.000 0.841 158 N CB 2.770 41.273 38.487 0.026 0.000 1.599 158 N HN 0.739 nan 8.380 nan 0.000 0.476 159 E N 2.299 122.596 120.200 0.162 0.000 2.200 159 E HA 0.229 4.579 4.350 0.000 0.000 0.283 159 E C -1.181 175.325 176.600 -0.157 0.000 1.015 159 E CA -0.228 56.156 56.400 -0.026 0.000 0.819 159 E CB 0.637 30.226 29.700 -0.185 0.000 1.081 159 E HN 0.402 nan 8.360 nan 0.000 0.397 160 Y N 2.621 122.823 120.300 -0.165 0.000 2.732 160 Y HA 0.379 4.929 4.550 0.000 0.000 0.327 160 Y C 0.937 176.737 175.900 -0.167 0.000 1.162 160 Y CA -0.746 57.274 58.100 -0.133 0.000 1.238 160 Y CB 1.224 39.615 38.460 -0.113 0.000 1.443 160 Y HN 0.462 nan 8.280 nan 0.000 0.584 161 K N 0.121 120.545 120.400 0.039 0.000 2.464 161 K HA 0.662 4.982 4.320 0.000 0.000 0.206 161 K C -0.931 175.515 176.600 -0.255 0.000 1.186 161 K CA 0.387 56.629 56.287 -0.076 0.000 0.990 161 K CB 1.409 33.893 32.500 -0.027 0.000 1.003 161 K HN 0.504 nan 8.250 nan 0.000 0.562 162 A N 0.871 123.571 122.820 -0.199 0.000 2.572 162 A HA 0.483 4.803 4.320 0.000 0.000 0.303 162 A C -0.896 176.566 177.584 -0.204 0.000 1.059 162 A CA -0.469 51.385 52.037 -0.305 0.000 0.788 162 A CB 1.409 19.998 19.000 -0.685 0.000 1.282 162 A HN -0.061 nan 8.150 nan 0.000 0.397 163 T N -0.223 114.140 114.554 -0.318 0.000 2.693 163 T HA 0.965 5.315 4.350 0.000 0.000 0.304 163 T C -1.175 173.327 174.700 -0.330 0.000 1.471 163 T CA 0.632 62.448 62.100 -0.473 0.000 0.993 163 T CB 1.314 69.386 68.868 -1.327 0.000 1.554 163 T HN 2.614 nan 8.240 nan 0.000 0.496 164 A N 0.740 123.381 122.820 -0.298 0.000 2.599 164 A HA 0.874 5.194 4.320 0.000 0.000 0.290 164 A C -1.479 176.007 177.584 -0.164 0.000 1.101 164 A CA -0.642 51.277 52.037 -0.197 0.000 0.674 164 A CB 0.988 19.906 19.000 -0.137 0.000 1.277 164 A HN 1.363 nan 8.150 nan 0.000 0.419 165 I N -2.490 118.004 120.570 -0.127 0.000 3.074 165 I HA 0.952 5.122 4.170 0.000 0.000 0.310 165 I C 0.229 176.299 176.117 -0.077 0.000 1.153 165 I CA -0.479 60.762 61.300 -0.098 0.000 0.993 165 I CB 2.025 39.962 38.000 -0.105 0.000 1.237 165 I HN 2.167 nan 8.210 nan 0.000 0.443 166 G N 2.220 110.985 108.800 -0.057 0.000 2.541 166 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 166 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 166 G C 0.277 175.157 174.900 -0.034 0.000 1.286 166 G CA -0.136 44.936 45.100 -0.046 0.000 0.894 166 G HN 1.488 nan 8.290 nan 0.000 0.575 167 S N -0.922 114.762 115.700 -0.028 0.000 2.462 167 S HA 0.012 4.482 4.470 0.000 0.000 0.243 167 S C 2.275 176.864 174.600 -0.019 0.000 1.003 167 S CA 2.155 60.343 58.200 -0.019 0.000 0.970 167 S CB -0.292 62.897 63.200 -0.018 0.000 0.762 167 S HN 2.073 nan 8.310 nan 0.000 0.510 168 G N 1.573 110.357 108.800 -0.027 0.000 2.471 168 G HA2 0.039 3.999 3.960 0.000 0.000 0.211 168 G HA3 0.039 3.999 3.960 0.000 0.000 0.211 168 G C 0.877 175.763 174.900 -0.023 0.000 1.194 168 G CA 0.501 45.586 45.100 -0.026 0.000 0.816 168 G HN 0.511 nan 8.290 nan 0.000 0.545 169 K N 0.062 120.440 120.400 -0.037 0.000 2.316 169 K HA -0.416 3.904 4.320 0.000 0.000 0.197 169 K C 1.874 178.465 176.600 -0.014 0.000 0.736 169 K CA 2.671 58.935 56.287 -0.039 0.000 1.105 169 K CB -1.061 31.415 32.500 -0.039 0.000 1.063 169 K HN 0.270 nan 8.250 nan 0.000 0.624 170 D N -0.374 120.026 120.400 0.000 0.000 2.230 170 D HA -0.259 4.381 4.640 0.000 0.000 0.189 170 D C 1.862 178.182 176.300 0.032 0.000 1.006 170 D CA 2.174 56.185 54.000 0.018 0.000 0.853 170 D CB -0.533 40.279 40.800 0.019 0.000 0.959 170 D HN 0.595 nan 8.370 nan 0.000 0.449 171 A N 0.662 123.500 122.820 0.030 0.000 1.940 171 A HA -0.127 4.193 4.320 0.000 0.000 0.219 171 A C 2.588 180.216 177.584 0.073 0.000 1.176 171 A CA 1.379 53.447 52.037 0.051 0.000 0.631 171 A CB -0.595 18.427 19.000 0.035 0.000 0.814 171 A HN 0.190 nan 8.150 nan 0.000 0.446 172 V N -0.840 119.092 119.914 0.030 0.000 2.591 172 V HA -0.136 3.984 4.120 0.000 0.000 0.249 172 V C 2.382 178.516 176.094 0.067 0.000 1.053 172 V CA 1.642 63.948 62.300 0.011 0.000 1.068 172 V CB -0.282 31.510 31.823 -0.053 0.000 0.689 172 V HN 0.356 nan 8.190 nan 0.000 0.462 173 V N -0.630 119.317 119.914 0.055 0.000 2.649 173 V HA -0.133 3.987 4.120 0.000 0.000 0.248 173 V C 2.597 178.757 176.094 0.110 0.000 1.054 173 V CA 1.780 64.120 62.300 0.067 0.000 1.073 173 V CB 0.036 31.881 31.823 0.037 0.000 0.699 173 V HN 0.606 nan 8.190 nan 0.000 0.463 174 S N -0.205 115.559 115.700 0.107 0.000 2.370 174 S HA -0.238 4.232 4.470 0.000 0.000 0.226 174 S C 1.854 176.533 174.600 0.130 0.000 1.033 174 S CA 2.074 60.333 58.200 0.099 0.000 1.011 174 S CB -0.371 62.880 63.200 0.086 0.000 0.852 174 S HN 0.546 nan 8.310 nan 0.000 0.457 175 F N 1.885 121.850 119.950 0.024 0.000 1.999 175 F HA 0.071 4.598 4.527 0.000 0.000 0.293 175 F C 1.997 177.830 175.800 0.055 0.000 1.173 175 F CA 1.694 59.714 58.000 0.034 0.000 1.162 175 F CB -0.923 38.094 39.000 0.028 0.000 0.981 175 F HN 0.153 nan 8.300 nan 0.000 0.479 176 L N 0.386 121.945 121.223 0.561 0.000 2.085 176 L HA -0.296 4.044 4.340 0.000 0.000 0.218 176 L C 2.242 179.246 176.870 0.223 0.000 1.080 176 L CA 1.708 56.785 54.840 0.394 0.000 0.776 176 L CB -0.864 41.328 42.059 0.221 0.000 0.891 176 L HN 0.269 nan 8.230 nan 0.000 0.437 177 E N 0.730 121.018 120.200 0.146 0.000 2.510 177 E HA -0.157 4.193 4.350 0.000 0.000 0.202 177 E C 0.915 177.549 176.600 0.058 0.000 1.072 177 E CA 0.591 57.049 56.400 0.098 0.000 0.883 177 E CB 0.067 29.813 29.700 0.077 0.000 0.818 177 E HN 0.631 nan 8.360 nan 0.000 0.548 178 R N -1.793 118.719 120.500 0.020 0.000 2.486 178 R HA 0.222 4.562 4.340 0.000 0.000 0.388 178 R C 0.563 176.791 176.300 -0.119 0.000 0.810 178 R CA -0.178 55.895 56.100 -0.046 0.000 1.057 178 R CB 0.298 30.550 30.300 -0.079 0.000 1.670 178 R HN -0.186 nan 8.270 nan 0.000 0.551 179 E N -0.278 119.887 120.200 -0.060 0.000 2.629 179 E HA 0.006 4.356 4.350 0.000 0.000 0.196 179 E C -0.865 175.785 176.600 0.084 0.000 0.977 179 E CA -0.202 56.145 56.400 -0.088 0.000 1.663 179 E CB 0.113 29.579 29.700 -0.389 0.000 2.258 179 E HN 0.166 nan 8.360 nan 0.000 1.079 180 Y N 3.513 123.861 120.300 0.080 0.000 2.620 180 Y HA 0.070 4.620 4.550 0.000 0.000 0.330 180 Y C -0.221 175.718 175.900 0.066 0.000 1.186 180 Y CA 0.688 58.850 58.100 0.104 0.000 1.467 180 Y CB 0.406 38.935 38.460 0.116 0.000 1.262 180 Y HN -0.318 nan 8.280 nan 0.000 0.550 181 K N 7.282 127.240 120.400 -0.736 0.000 2.613 181 K HA 0.137 4.457 4.320 0.000 0.000 0.248 181 K C -0.683 175.471 176.600 -0.744 0.000 0.959 181 K CA -0.748 55.217 56.287 -0.537 0.000 0.855 181 K CB 1.382 33.744 32.500 -0.230 0.000 1.143 181 K HN 0.812 nan 8.250 nan 0.000 0.437 182 E N 2.456 122.298 120.200 -0.596 0.000 2.492 182 E HA -0.147 4.203 4.350 0.000 0.000 0.266 182 E C -0.059 176.493 176.600 -0.080 0.000 1.187 182 E CA -0.143 56.120 56.400 -0.228 0.000 1.036 182 E CB 0.181 29.916 29.700 0.059 0.000 0.994 182 E HN 0.521 nan 8.360 nan 0.000 0.468 183 N N -1.067 117.674 118.700 0.068 0.000 2.732 183 N HA -0.198 4.542 4.740 0.000 0.000 0.250 183 N C -0.325 175.240 175.510 0.092 0.000 1.097 183 N CA 0.977 54.089 53.050 0.104 0.000 0.812 183 N CB -1.181 37.339 38.487 0.054 0.000 1.148 183 N HN 0.443 nan 8.380 nan 0.000 0.572 184 L N 1.775 123.030 121.223 0.053 0.000 2.506 184 L HA 0.101 4.441 4.340 0.000 0.000 0.281 184 L C -1.427 175.411 176.870 -0.054 0.000 1.228 184 L CA -0.859 53.973 54.840 -0.013 0.000 0.850 184 L CB -0.097 41.934 42.059 -0.046 0.000 1.110 184 L HN -0.116 nan 8.230 nan 0.000 0.496 185 P HA 0.033 nan 4.420 nan 0.000 0.275 185 P C 0.398 177.512 177.300 -0.311 0.000 1.276 185 P CA -0.063 62.952 63.100 -0.142 0.000 0.782 185 P CB 1.166 32.828 31.700 -0.064 0.000 0.851 186 E N 3.919 123.684 120.200 -0.725 0.000 2.786 186 E HA -0.384 3.966 4.350 0.000 0.000 0.237 186 E C 1.624 178.033 176.600 -0.318 0.000 0.950 186 E CA 2.715 58.577 56.400 -0.896 0.000 1.380 186 E CB -0.544 28.874 29.700 -0.471 0.000 1.351 186 E HN 0.394 nan 8.360 nan 0.000 0.484 187 K N 0.149 120.513 120.400 -0.059 0.000 2.107 187 K HA -0.267 4.053 4.320 0.000 0.000 0.211 187 K C 2.220 178.910 176.600 0.149 0.000 1.049 187 K CA 2.145 58.536 56.287 0.174 0.000 0.927 187 K CB -0.142 32.435 32.500 0.128 0.000 0.714 187 K HN 0.312 nan 8.250 nan 0.000 0.452 188 E N -0.787 119.418 120.200 0.009 0.000 2.072 188 E HA -0.149 4.201 4.350 0.000 0.000 0.190 188 E C 1.914 178.528 176.600 0.022 0.000 0.982 188 E CA 0.861 57.271 56.400 0.017 0.000 0.803 188 E CB -0.043 29.644 29.700 -0.021 0.000 0.755 188 E HN 0.419 nan 8.360 nan 0.000 0.453 189 A N 0.791 123.583 122.820 -0.048 0.000 1.933 189 A HA -0.137 4.183 4.320 0.000 0.000 0.218 189 A C 2.430 180.025 177.584 0.018 0.000 1.175 189 A CA 1.045 53.086 52.037 0.007 0.000 0.628 189 A CB -0.593 18.400 19.000 -0.012 0.000 0.814 189 A HN 0.116 nan 8.150 nan 0.000 0.444 190 V N 0.714 120.610 119.914 -0.029 0.000 2.252 190 V HA -0.305 3.815 4.120 0.000 0.000 0.249 190 V C 2.955 179.036 176.094 -0.022 0.000 1.056 190 V CA 2.681 64.920 62.300 -0.102 0.000 1.022 190 V CB -1.727 29.982 31.823 -0.190 0.000 0.641 190 V HN 0.785 nan 8.190 nan 0.000 0.445 191 T N -0.271 114.395 114.554 0.187 0.000 2.737 191 T HA -0.219 4.131 4.350 0.000 0.000 0.265 191 T C 1.946 176.697 174.700 0.085 0.000 1.038 191 T CA 1.728 63.954 62.100 0.211 0.000 1.144 191 T CB -0.635 68.379 68.868 0.244 0.000 0.866 191 T HN 0.389 nan 8.240 nan 0.000 0.434 192 L N 1.600 122.878 121.223 0.092 0.000 1.997 192 L HA -0.072 4.268 4.340 0.000 0.000 0.216 192 L C 2.736 179.601 176.870 -0.009 0.000 1.074 192 L CA 2.219 57.126 54.840 0.112 0.000 0.763 192 L CB -1.103 41.060 42.059 0.174 0.000 0.890 192 L HN 0.410 nan 8.230 nan 0.000 0.434 193 G N 0.075 108.866 108.800 -0.015 0.000 2.422 193 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 193 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 193 G C 1.468 176.259 174.900 -0.182 0.000 1.146 193 G CA 0.847 45.884 45.100 -0.105 0.000 0.769 193 G HN 0.366 nan 8.290 nan 0.000 0.547 194 I N 1.061 121.556 120.570 -0.124 0.000 2.208 194 I HA -0.128 4.042 4.170 0.000 0.000 0.245 194 I C 2.585 178.613 176.117 -0.150 0.000 1.097 194 I CA 1.254 62.488 61.300 -0.111 0.000 1.363 194 I CB -0.940 37.049 38.000 -0.018 0.000 1.051 194 I HN 0.234 nan 8.210 nan 0.000 0.413 195 K N 0.858 121.154 120.400 -0.174 0.000 2.002 195 K HA -0.103 4.217 4.320 0.000 0.000 0.209 195 K C 2.282 178.534 176.600 -0.580 0.000 1.048 195 K CA 1.587 57.738 56.287 -0.226 0.000 0.930 195 K CB -0.341 32.122 32.500 -0.061 0.000 0.714 195 K HN 0.266 nan 8.250 nan 0.000 0.438 196 A N 1.852 123.978 122.820 -1.155 0.000 1.884 196 A HA -0.230 4.090 4.320 0.000 0.000 0.219 196 A C 2.175 179.431 177.584 -0.547 0.000 1.197 196 A CA 1.806 52.962 52.037 -1.469 0.000 0.637 196 A CB -0.836 17.547 19.000 -1.029 0.000 0.827 196 A HN 0.302 nan 8.150 nan 0.000 0.450 197 L N -0.142 120.872 121.223 -0.349 0.000 1.989 197 L HA -0.199 4.141 4.340 0.000 0.000 0.211 197 L C 2.205 178.985 176.870 -0.149 0.000 1.071 197 L CA 2.603 57.326 54.840 -0.195 0.000 0.749 197 L CB -0.845 41.120 42.059 -0.156 0.000 0.890 197 L HN 0.415 nan 8.230 nan 0.000 0.431 198 K N 0.038 120.350 120.400 -0.145 0.000 2.015 198 K HA -0.214 4.106 4.320 0.000 0.000 0.220 198 K C 1.792 178.358 176.600 -0.057 0.000 1.055 198 K CA 2.195 58.433 56.287 -0.082 0.000 0.951 198 K CB -0.758 31.705 32.500 -0.062 0.000 0.725 198 K HN 0.642 nan 8.250 nan 0.000 0.449 199 S N 0.505 116.168 115.700 -0.061 0.000 2.776 199 S HA -0.062 4.408 4.470 0.000 0.000 0.242 199 S C 1.360 175.968 174.600 0.013 0.000 0.977 199 S CA 1.029 59.236 58.200 0.012 0.000 0.985 199 S CB -0.446 62.821 63.200 0.111 0.000 0.782 199 S HN 0.335 nan 8.310 nan 0.000 0.542 200 S N -0.309 115.379 115.700 -0.020 0.000 2.520 200 S HA 0.376 4.846 4.470 0.000 0.000 0.219 200 S C 0.583 175.177 174.600 -0.010 0.000 1.028 200 S CA -0.624 57.569 58.200 -0.012 0.000 0.921 200 S CB -0.330 62.850 63.200 -0.032 0.000 0.844 200 S HN 0.462 nan 8.310 nan 0.000 0.495 201 L N 1.643 122.858 121.223 -0.014 0.000 2.425 201 L HA 0.345 4.685 4.340 0.000 0.000 0.225 201 L C 0.437 177.306 176.870 -0.001 0.000 1.222 201 L CA -0.152 54.682 54.840 -0.010 0.000 0.832 201 L CB 0.248 42.300 42.059 -0.012 0.000 1.238 201 L HN 0.328 nan 8.230 nan 0.000 0.533 202 E N -0.149 120.050 120.200 -0.001 0.000 2.202 202 E HA 0.233 4.583 4.350 0.000 0.000 0.272 202 E C -1.007 175.595 176.600 0.004 0.000 0.951 202 E CA -0.751 55.650 56.400 0.003 0.000 0.813 202 E CB 1.336 31.037 29.700 0.001 0.000 1.151 202 E HN 0.388 nan 8.360 nan 0.000 0.398 203 E N 0.432 120.636 120.200 0.007 0.000 2.653 203 E HA -0.106 4.244 4.350 0.000 0.000 0.264 203 E C 0.830 177.433 176.600 0.005 0.000 0.949 203 E CA 1.348 57.752 56.400 0.007 0.000 0.953 203 E CB 0.236 29.941 29.700 0.008 0.000 0.925 203 E HN 0.877 nan 8.360 nan 0.000 0.475 204 G N 3.145 111.948 108.800 0.005 0.000 2.420 204 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 204 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 204 G C 0.110 175.011 174.900 0.002 0.000 1.117 204 G CA 0.046 45.148 45.100 0.004 0.000 0.657 204 G HN 0.578 nan 8.290 nan 0.000 0.512 205 E N 1.555 121.756 120.200 0.001 0.000 2.413 205 E HA 0.367 4.717 4.350 0.000 0.000 0.263 205 E C -0.048 176.551 176.600 -0.001 0.000 1.015 205 E CA 0.209 56.608 56.400 -0.002 0.000 0.916 205 E CB 0.778 30.476 29.700 -0.004 0.000 0.947 205 E HN 0.471 nan 8.360 nan 0.000 0.440 206 E N 3.566 123.765 120.200 -0.002 0.000 2.102 206 E HA 0.108 4.458 4.350 0.000 0.000 0.263 206 E C -0.940 175.658 176.600 -0.004 0.000 0.894 206 E CA -0.942 55.458 56.400 -0.001 0.000 0.746 206 E CB 0.669 30.371 29.700 0.002 0.000 1.129 206 E HN 0.247 nan 8.360 nan 0.000 0.416 207 L N 5.206 126.425 121.223 -0.007 0.000 2.780 207 L HA -0.029 4.311 4.340 0.000 0.000 0.275 207 L C -0.205 176.660 176.870 -0.008 0.000 1.153 207 L CA 0.914 55.746 54.840 -0.013 0.000 0.993 207 L CB -0.375 41.673 42.059 -0.019 0.000 1.319 207 L HN 0.495 nan 8.230 nan 0.000 0.479 208 K N 3.893 124.288 120.400 -0.009 0.000 2.462 208 K HA 0.483 4.803 4.320 0.000 0.000 0.257 208 K C 0.192 176.788 176.600 -0.006 0.000 1.062 208 K CA -0.155 56.129 56.287 -0.005 0.000 0.923 208 K CB 0.133 32.630 32.500 -0.006 0.000 1.210 208 K HN 0.764 nan 8.250 nan 0.000 0.502 209 A N 2.965 125.784 122.820 -0.001 0.000 2.444 209 A HA 0.196 4.516 4.320 0.000 0.000 0.287 209 A C -2.073 175.501 177.584 -0.017 0.000 1.195 209 A CA -0.978 51.058 52.037 -0.000 0.000 0.858 209 A CB -0.593 18.413 19.000 0.011 0.000 1.117 209 A HN 0.329 nan 8.150 nan 0.000 0.521 210 P HA 0.321 nan 4.420 nan 0.000 0.296 210 P C -0.623 176.635 177.300 -0.070 0.000 1.301 210 P CA -0.542 62.524 63.100 -0.056 0.000 0.862 210 P CB 1.322 32.976 31.700 -0.075 0.000 1.046 211 E N 3.710 123.870 120.200 -0.067 0.000 2.373 211 E HA 0.487 4.837 4.350 0.000 0.000 0.263 211 E C -0.101 176.426 176.600 -0.121 0.000 1.073 211 E CA -0.710 55.650 56.400 -0.066 0.000 0.894 211 E CB 0.502 30.175 29.700 -0.045 0.000 1.008 211 E HN 0.426 nan 8.360 nan 0.000 0.420 212 I N -2.342 118.140 120.570 -0.146 0.000 2.752 212 I HA 0.780 4.950 4.170 0.000 0.000 0.295 212 I C -1.301 174.702 176.117 -0.191 0.000 1.219 212 I CA -1.280 59.857 61.300 -0.272 0.000 1.030 212 I CB 2.161 39.813 38.000 -0.581 0.000 1.259 212 I HN 0.687 nan 8.210 nan 0.000 0.423 213 A N 3.257 126.017 122.820 -0.100 0.000 2.539 213 A HA 0.963 5.283 4.320 0.000 0.000 0.296 213 A C -0.656 177.052 177.584 0.207 0.000 1.073 213 A CA -0.166 51.951 52.037 0.133 0.000 0.700 213 A CB 2.011 21.128 19.000 0.195 0.000 1.296 213 A HN 1.179 nan 8.150 nan 0.000 0.405 214 S N 0.178 116.051 115.700 0.289 0.000 2.671 214 S HA 0.879 5.349 4.470 0.000 0.000 0.277 214 S C -0.904 173.543 174.600 -0.255 0.000 1.165 214 S CA -0.512 57.743 58.200 0.091 0.000 0.822 214 S CB 1.321 64.665 63.200 0.240 0.000 1.150 214 S HN 1.699 nan 8.310 nan 0.000 0.479 215 I N 0.699 121.026 120.570 -0.406 0.000 2.918 215 I HA 0.690 4.860 4.170 0.000 0.000 0.301 215 I C -1.836 174.126 176.117 -0.258 0.000 1.312 215 I CA -0.354 60.649 61.300 -0.496 0.000 1.007 215 I CB 2.342 39.776 38.000 -0.943 0.000 1.281 215 I HN 1.138 nan 8.210 nan 0.000 0.440 216 T N 2.382 116.828 114.554 -0.180 0.000 3.071 216 T HA 0.373 4.723 4.350 0.000 0.000 0.311 216 T C -0.526 174.120 174.700 -0.090 0.000 1.042 216 T CA -0.685 61.355 62.100 -0.101 0.000 1.028 216 T CB 1.239 70.130 68.868 0.039 0.000 1.068 216 T HN 0.407 nan 8.240 nan 0.000 0.451 217 V N 2.900 122.765 119.914 -0.082 0.000 3.178 217 V HA 0.105 4.225 4.120 0.000 0.000 0.282 217 V C 1.861 177.942 176.094 -0.022 0.000 1.226 217 V CA 2.033 64.309 62.300 -0.040 0.000 1.314 217 V CB -1.166 30.643 31.823 -0.022 0.000 0.775 217 V HN 1.823 nan 8.190 nan 0.000 0.409 218 G N 3.206 112.002 108.800 -0.008 0.000 2.175 218 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 218 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 218 G C -0.018 174.850 174.900 -0.053 0.000 0.982 218 G CA 0.236 45.340 45.100 0.008 0.000 0.641 218 G HN 0.723 nan 8.290 nan 0.000 0.527 219 N N -0.127 118.490 118.700 -0.138 0.000 2.292 219 N HA 0.489 5.229 4.740 0.000 0.000 0.303 219 N C -0.288 174.983 175.510 -0.398 0.000 1.140 219 N CA -0.929 52.002 53.050 -0.198 0.000 0.788 219 N CB 1.486 39.904 38.487 -0.114 0.000 1.361 219 N HN 0.098 nan 8.380 nan 0.000 0.489 220 K N 0.695 120.864 120.400 -0.384 0.000 2.102 220 K HA 0.191 4.511 4.320 0.000 0.000 0.244 220 K C -0.326 176.178 176.600 -0.159 0.000 1.021 220 K CA -0.283 55.750 56.287 -0.423 0.000 0.913 220 K CB 0.597 32.961 32.500 -0.226 0.000 1.062 220 K HN 0.390 nan 8.250 nan 0.000 0.485 221 Y N 0.947 121.168 120.300 -0.132 0.000 2.245 221 Y HA -0.040 4.510 4.550 0.000 0.000 0.355 221 Y C 0.637 176.538 175.900 0.002 0.000 1.278 221 Y CA 0.719 58.802 58.100 -0.029 0.000 1.593 221 Y CB 0.584 39.049 38.460 0.009 0.000 1.393 221 Y HN 0.524 nan 8.280 nan 0.000 0.662 222 R N 0.246 120.931 120.500 0.307 0.000 2.633 222 R HA 0.475 4.815 4.340 0.000 0.000 0.255 222 R C -2.570 173.885 176.300 0.258 0.000 1.106 222 R CA -0.809 55.412 56.100 0.201 0.000 0.959 222 R CB 0.241 30.616 30.300 0.125 0.000 1.259 222 R HN 0.421 nan 8.270 nan 0.000 0.453 223 I N 3.243 123.925 120.570 0.187 0.000 2.312 223 I HA 0.270 4.440 4.170 0.000 0.000 0.290 223 I C -0.411 175.846 176.117 0.233 0.000 1.008 223 I CA -0.754 60.661 61.300 0.191 0.000 1.226 223 I CB 0.438 38.498 38.000 0.100 0.000 1.371 223 I HN 0.406 nan 8.210 nan 0.000 0.468 224 Y N 4.413 124.720 120.300 0.013 0.000 2.721 224 Y HA 0.084 4.634 4.550 0.000 0.000 0.329 224 Y C 0.581 176.483 175.900 0.003 0.000 1.211 224 Y CA -0.651 57.450 58.100 0.001 0.000 1.512 224 Y CB -0.357 38.078 38.460 -0.043 0.000 1.249 224 Y HN 0.624 nan 8.280 nan 0.000 0.549 225 D N 0.871 121.342 120.400 0.119 0.000 2.341 225 D HA 0.118 4.758 4.640 0.000 0.000 0.245 225 D C 0.833 177.184 176.300 0.084 0.000 1.106 225 D CA -0.639 53.407 54.000 0.077 0.000 0.905 225 D CB 0.554 41.379 40.800 0.041 0.000 1.202 225 D HN 0.583 nan 8.370 nan 0.000 0.426 226 Q N 0.666 120.503 119.800 0.062 0.000 2.404 226 Q HA -0.334 4.006 4.340 0.000 0.000 0.214 226 Q C 1.155 177.195 176.000 0.066 0.000 0.992 226 Q CA 1.935 57.772 55.803 0.057 0.000 0.899 226 Q CB -0.391 28.369 28.738 0.037 0.000 0.921 226 Q HN 0.714 nan 8.270 nan 0.000 0.453 227 E N 0.883 121.122 120.200 0.064 0.000 2.251 227 E HA -0.143 4.207 4.350 0.000 0.000 0.194 227 E C 1.617 178.273 176.600 0.093 0.000 0.964 227 E CA 0.995 57.433 56.400 0.063 0.000 0.868 227 E CB -0.239 29.485 29.700 0.039 0.000 0.828 227 E HN 0.678 nan 8.360 nan 0.000 0.481 228 E N 1.200 121.461 120.200 0.103 0.000 2.358 228 E HA -0.040 4.310 4.350 0.000 0.000 0.195 228 E C 1.722 178.514 176.600 0.320 0.000 1.010 228 E CA 0.411 56.896 56.400 0.142 0.000 0.856 228 E CB 0.379 30.088 29.700 0.015 0.000 0.795 228 E HN 0.096 nan 8.360 nan 0.000 0.504 229 V N 0.810 120.875 119.914 0.253 0.000 2.575 229 V HA -0.099 4.021 4.120 0.000 0.000 0.242 229 V C 2.225 178.466 176.094 0.246 0.000 1.045 229 V CA 1.323 63.761 62.300 0.230 0.000 1.065 229 V CB -0.247 31.638 31.823 0.104 0.000 0.717 229 V HN 0.159 nan 8.190 nan 0.000 0.467 230 K N 0.351 120.850 120.400 0.165 0.000 2.520 230 K HA -0.211 4.109 4.320 0.000 0.000 0.197 230 K C 1.938 178.626 176.600 0.146 0.000 1.044 230 K CA 1.175 57.536 56.287 0.124 0.000 0.938 230 K CB -0.026 32.520 32.500 0.078 0.000 0.767 230 K HN 0.419 nan 8.250 nan 0.000 0.481 231 K N -0.463 120.074 120.400 0.229 0.000 2.007 231 K HA -0.072 4.248 4.320 0.000 0.000 0.206 231 K C 1.343 177.996 176.600 0.088 0.000 1.047 231 K CA 1.198 57.562 56.287 0.128 0.000 0.937 231 K CB -0.051 32.486 32.500 0.061 0.000 0.718 231 K HN 0.109 nan 8.250 nan 0.000 0.438 232 F N 1.821 121.790 119.950 0.032 0.000 2.816 232 F HA 0.080 4.607 4.527 0.000 0.000 0.302 232 F C 1.032 176.835 175.800 0.005 0.000 1.178 232 F CA 0.058 58.069 58.000 0.018 0.000 1.421 232 F CB -0.945 38.065 39.000 0.017 0.000 1.114 232 F HN -0.085 nan 8.300 nan 0.000 0.573 233 L N 0.000 121.329 121.223 0.176 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.897 54.840 0.095 0.000 0.813 233 L CB 0.000 42.101 42.059 0.070 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502