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 2qjp_1_F DATA FIRST_RESID 9 DATA SEQUENCE GTRRDFLYYA TAGAGAVATG AAVWPLINQM NPSADVQALA SIFVDVSSVE DATA SEQUENCE PGVQLTVKFL GKPIFIRRRT EADIELGRSV QLGQLVDTNA RNANIDAGAE DATA SEQUENCE ATDQNRTLDE AGEWLVMWGV CTHLGcVPIG GVSGDFGGWF CPcHGSHYDS DATA SEQUENCE AGRIRKGPAP ENLPIPLAKF IDETTIQLG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.884 174.900 -0.026 0.000 0.946 9 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 10 T N 0.758 115.307 114.554 -0.007 0.000 3.235 10 T HA 0.187 4.537 4.350 0.000 0.000 0.251 10 T C 1.777 176.516 174.700 0.065 0.000 1.060 10 T CA 0.768 62.876 62.100 0.014 0.000 0.949 10 T CB -0.330 68.558 68.868 0.034 0.000 1.020 10 T HN 0.335 nan 8.240 nan 0.000 0.564 11 R N 0.315 120.845 120.500 0.050 0.000 2.161 11 R HA 0.162 4.502 4.340 0.000 0.000 0.213 11 R C 2.362 178.764 176.300 0.170 0.000 1.055 11 R CA 0.563 56.737 56.100 0.123 0.000 0.996 11 R CB -0.031 30.307 30.300 0.063 0.000 0.901 11 R HN 0.265 nan 8.270 nan 0.000 0.456 12 R N 0.021 120.530 120.500 0.016 0.000 2.112 12 R HA -0.071 4.269 4.340 0.000 0.000 0.216 12 R C 1.117 177.206 176.300 -0.351 0.000 1.080 12 R CA 1.496 57.540 56.100 -0.093 0.000 0.996 12 R CB -0.063 30.156 30.300 -0.134 0.000 0.902 12 R HN 0.096 nan 8.270 nan 0.000 0.449 13 D N -0.472 119.728 120.400 -0.333 0.000 2.347 13 D HA -0.124 4.516 4.640 0.000 0.000 0.215 13 D C 1.365 177.528 176.300 -0.229 0.000 0.976 13 D CA 0.509 54.228 54.000 -0.469 0.000 0.884 13 D CB 0.078 40.753 40.800 -0.209 0.000 0.915 13 D HN 0.292 nan 8.370 nan 0.000 0.526 14 F N 0.025 119.909 119.950 -0.109 0.000 2.220 14 F HA 0.070 4.597 4.527 -0.000 0.000 0.290 14 F C 1.695 177.506 175.800 0.017 0.000 1.080 14 F CA 0.296 58.327 58.000 0.051 0.000 1.318 14 F CB -0.602 38.428 39.000 0.051 0.000 1.063 14 F HN -0.043 nan 8.300 nan 0.000 0.498 15 L N 0.219 121.251 121.223 -0.318 0.000 2.051 15 L HA -0.267 4.073 4.340 0.000 0.000 0.214 15 L C 2.201 178.933 176.870 -0.230 0.000 1.076 15 L CA 1.976 56.622 54.840 -0.325 0.000 0.758 15 L CB -1.380 40.686 42.059 0.012 0.000 0.890 15 L HN 0.241 nan 8.230 nan 0.000 0.433 16 Y N -1.174 118.850 120.300 -0.460 0.000 2.128 16 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 16 Y C 2.518 178.108 175.900 -0.516 0.000 1.154 16 Y CA 1.634 59.424 58.100 -0.517 0.000 1.149 16 Y CB -1.254 36.778 38.460 -0.714 0.000 0.976 16 Y HN 0.241 nan 8.280 nan 0.000 0.505 17 Y N -1.136 119.144 120.300 -0.034 0.000 2.220 17 Y HA -0.030 4.520 4.550 0.000 0.000 0.291 17 Y C 2.572 178.359 175.900 -0.188 0.000 1.129 17 Y CA 0.472 58.519 58.100 -0.089 0.000 1.161 17 Y CB -1.336 37.099 38.460 -0.042 0.000 0.997 17 Y HN 0.041 nan 8.280 nan 0.000 0.522 18 A N -0.516 122.107 122.820 -0.328 0.000 1.933 18 A HA -0.182 4.138 4.320 0.000 0.000 0.218 18 A C 2.291 179.779 177.584 -0.161 0.000 1.175 18 A CA 2.293 54.140 52.037 -0.317 0.000 0.628 18 A CB -1.155 17.460 19.000 -0.641 0.000 0.814 18 A HN 0.425 nan 8.150 nan 0.000 0.444 19 T N -0.117 114.335 114.554 -0.169 0.000 2.643 19 T HA 0.095 4.445 4.350 0.000 0.000 0.256 19 T C 2.340 176.996 174.700 -0.073 0.000 1.061 19 T CA 1.569 63.601 62.100 -0.114 0.000 1.163 19 T CB -0.609 68.176 68.868 -0.139 0.000 0.865 19 T HN 0.593 nan 8.240 nan 0.000 0.407 20 A N 1.309 124.090 122.820 -0.065 0.000 1.958 20 A HA -0.077 4.243 4.320 0.000 0.000 0.221 20 A C 2.513 180.103 177.584 0.010 0.000 1.178 20 A CA 2.300 54.327 52.037 -0.017 0.000 0.642 20 A CB -1.452 17.574 19.000 0.043 0.000 0.816 20 A HN 0.551 nan 8.150 nan 0.000 0.453 21 G N -0.991 107.822 108.800 0.022 0.000 2.404 21 G HA2 0.059 4.019 3.960 0.000 0.000 0.215 21 G HA3 0.059 4.019 3.960 0.000 0.000 0.215 21 G C 1.768 176.671 174.900 0.005 0.000 1.174 21 G CA 1.345 46.459 45.100 0.022 0.000 0.780 21 G HN 0.862 nan 8.290 nan 0.000 0.537 22 A N 0.957 123.772 122.820 -0.008 0.000 1.908 22 A HA 0.132 4.452 4.320 0.000 0.000 0.218 22 A C 2.652 180.232 177.584 -0.007 0.000 1.181 22 A CA 2.169 54.201 52.037 -0.008 0.000 0.627 22 A CB -1.116 17.873 19.000 -0.018 0.000 0.818 22 A HN 0.520 nan 8.150 nan 0.000 0.445 23 G N -0.398 108.393 108.800 -0.015 0.000 2.552 23 G HA2 -0.048 3.912 3.960 0.000 0.000 0.216 23 G HA3 -0.048 3.912 3.960 0.000 0.000 0.216 23 G C 1.837 176.736 174.900 -0.002 0.000 1.240 23 G CA 1.824 46.916 45.100 -0.013 0.000 0.796 23 G HN 0.937 nan 8.290 nan 0.000 0.568 24 A N -0.208 122.613 122.820 0.001 0.000 1.958 24 A HA -0.066 4.254 4.320 0.000 0.000 0.221 24 A C 2.626 180.217 177.584 0.010 0.000 1.178 24 A CA 2.281 54.323 52.037 0.007 0.000 0.642 24 A CB -0.761 18.245 19.000 0.010 0.000 0.816 24 A HN 0.346 nan 8.150 nan 0.000 0.453 25 V N -0.491 119.429 119.914 0.009 0.000 2.295 25 V HA -0.250 3.870 4.120 0.000 0.000 0.246 25 V C 3.058 179.162 176.094 0.018 0.000 1.049 25 V CA 2.068 64.374 62.300 0.011 0.000 1.024 25 V CB -1.288 30.541 31.823 0.010 0.000 0.648 25 V HN 0.660 nan 8.190 nan 0.000 0.447 26 A N -0.190 122.638 122.820 0.014 0.000 1.858 26 A HA -0.238 4.082 4.320 0.000 0.000 0.216 26 A C 2.386 179.985 177.584 0.024 0.000 1.190 26 A CA 2.516 54.564 52.037 0.018 0.000 0.617 26 A CB -1.211 17.794 19.000 0.009 0.000 0.827 26 A HN 0.495 nan 8.150 nan 0.000 0.443 27 T N -0.191 114.374 114.554 0.018 0.000 2.760 27 T HA -0.145 4.205 4.350 0.000 0.000 0.269 27 T C 1.768 176.491 174.700 0.038 0.000 1.047 27 T CA 1.669 63.782 62.100 0.021 0.000 1.139 27 T CB -0.508 68.369 68.868 0.015 0.000 0.855 27 T HN 0.620 nan 8.240 nan 0.000 0.471 28 G N 0.445 109.271 108.800 0.043 0.000 2.426 28 G HA2 0.199 4.159 3.960 0.000 0.000 0.214 28 G HA3 0.199 4.159 3.960 0.000 0.000 0.214 28 G C 1.785 176.749 174.900 0.106 0.000 1.156 28 G CA 0.584 45.725 45.100 0.068 0.000 0.802 28 G HN 0.565 nan 8.290 nan 0.000 0.534 29 A N 1.045 123.915 122.820 0.084 0.000 2.019 29 A HA 0.339 4.659 4.320 0.000 0.000 0.219 29 A C 2.667 180.313 177.584 0.103 0.000 1.164 29 A CA 2.057 54.157 52.037 0.105 0.000 0.644 29 A CB -0.464 18.576 19.000 0.067 0.000 0.805 29 A HN 0.602 nan 8.150 nan 0.000 0.449 30 A N -0.623 122.239 122.820 0.070 0.000 1.855 30 A HA 0.103 4.423 4.320 0.000 0.000 0.213 30 A C 2.199 179.810 177.584 0.045 0.000 1.195 30 A CA 1.493 53.556 52.037 0.043 0.000 0.610 30 A CB -0.931 18.084 19.000 0.026 0.000 0.837 30 A HN 0.324 nan 8.150 nan 0.000 0.444 31 V N -0.701 119.254 119.914 0.068 0.000 2.261 31 V HA -0.296 3.824 4.120 0.000 0.000 0.246 31 V C 2.268 178.426 176.094 0.106 0.000 1.047 31 V CA 1.891 64.234 62.300 0.071 0.000 1.015 31 V CB -1.115 30.758 31.823 0.083 0.000 0.642 31 V HN 0.834 nan 8.190 nan 0.000 0.446 32 W N 2.664 123.959 121.300 -0.010 0.000 2.290 32 W HA -0.214 4.446 4.660 -0.000 0.000 0.318 32 W C -0.380 176.132 176.519 -0.011 0.000 1.248 32 W CA 2.410 59.749 57.345 -0.010 0.000 1.263 32 W CB -1.451 28.003 29.460 -0.009 0.000 1.147 32 W HN 0.328 nan 8.180 nan 0.000 0.494 33 P HA -0.170 nan 4.420 nan 0.000 0.221 33 P C 1.980 179.070 177.300 -0.350 0.000 1.150 33 P CA 1.480 64.288 63.100 -0.487 0.000 0.800 33 P CB -0.416 31.153 31.700 -0.219 0.000 0.787 34 L N -0.834 120.266 121.223 -0.205 0.000 2.083 34 L HA -0.141 4.199 4.340 0.000 0.000 0.209 34 L C 2.790 179.548 176.870 -0.188 0.000 1.083 34 L CA 1.378 56.129 54.840 -0.148 0.000 0.752 34 L CB -0.698 41.315 42.059 -0.077 0.000 0.899 34 L HN -0.112 nan 8.230 nan 0.000 0.433 35 I N -0.469 119.962 120.570 -0.231 0.000 2.233 35 I HA -0.285 3.885 4.170 0.000 0.000 0.243 35 I C 2.347 178.219 176.117 -0.408 0.000 1.093 35 I CA 1.293 62.454 61.300 -0.232 0.000 1.380 35 I CB -0.412 37.528 38.000 -0.100 0.000 1.067 35 I HN 0.381 nan 8.210 nan 0.000 0.413 36 N N 1.081 119.287 118.700 -0.824 0.000 2.364 36 N HA -0.235 4.505 4.740 0.000 0.000 0.183 36 N C 1.811 177.068 175.510 -0.421 0.000 1.022 36 N CA 1.021 53.556 53.050 -0.858 0.000 0.883 36 N CB 0.172 37.791 38.487 -1.447 0.000 0.965 36 N HN 0.461 nan 8.380 nan 0.000 0.438 37 Q N 0.080 119.685 119.800 -0.326 0.000 2.226 37 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 37 Q C 1.600 177.512 176.000 -0.147 0.000 0.975 37 Q CA 1.383 57.067 55.803 -0.199 0.000 0.866 37 Q CB -0.427 28.217 28.738 -0.156 0.000 0.915 37 Q HN 0.389 nan 8.270 nan 0.000 0.440 38 M N 0.271 119.781 119.600 -0.150 0.000 2.595 38 M HA 0.073 4.553 4.480 0.000 0.000 0.248 38 M C -0.304 175.943 176.300 -0.088 0.000 1.119 38 M CA 0.082 55.320 55.300 -0.103 0.000 1.079 38 M CB -0.024 32.522 32.600 -0.089 0.000 1.472 38 M HN 0.250 nan 8.290 nan 0.000 0.501 39 N N 0.656 119.295 118.700 -0.102 0.000 2.503 39 N HA 0.169 4.909 4.740 0.000 0.000 0.267 39 N C -2.405 173.072 175.510 -0.055 0.000 1.214 39 N CA -1.332 51.680 53.050 -0.064 0.000 0.959 39 N CB 0.416 38.875 38.487 -0.046 0.000 1.142 39 N HN -0.142 nan 8.380 nan 0.000 0.455 40 P HA -0.128 nan 4.420 nan 0.000 0.257 40 P C -0.614 176.662 177.300 -0.039 0.000 1.144 40 P CA 0.368 63.443 63.100 -0.042 0.000 0.761 40 P CB 0.196 31.873 31.700 -0.038 0.000 0.734 41 S N 2.621 118.297 115.700 -0.040 0.000 2.632 41 S HA 0.447 4.917 4.470 0.000 0.000 0.267 41 S C 1.580 176.163 174.600 -0.028 0.000 1.276 41 S CA -0.213 57.965 58.200 -0.036 0.000 0.998 41 S CB 1.046 64.224 63.200 -0.037 0.000 0.953 41 S HN 0.470 nan 8.310 nan 0.000 0.547 42 A N 1.160 123.966 122.820 -0.023 0.000 2.042 42 A HA -0.200 4.120 4.320 0.000 0.000 0.222 42 A C 1.874 179.448 177.584 -0.017 0.000 1.167 42 A CA 1.903 53.930 52.037 -0.017 0.000 0.649 42 A CB -1.086 17.907 19.000 -0.013 0.000 0.809 42 A HN 0.979 nan 8.150 nan 0.000 0.457 43 D N -0.468 119.921 120.400 -0.019 0.000 2.249 43 D HA -0.050 4.590 4.640 0.000 0.000 0.205 43 D C 1.764 178.050 176.300 -0.023 0.000 0.962 43 D CA 1.231 55.220 54.000 -0.018 0.000 0.860 43 D CB -0.673 40.117 40.800 -0.017 0.000 0.955 43 D HN 0.283 nan 8.370 nan 0.000 0.505 44 V N 1.415 121.311 119.914 -0.030 0.000 2.244 44 V HA -0.241 3.879 4.120 0.000 0.000 0.244 44 V C 2.487 178.557 176.094 -0.041 0.000 1.042 44 V CA 1.652 63.928 62.300 -0.039 0.000 1.006 44 V CB -0.946 30.851 31.823 -0.044 0.000 0.641 44 V HN 0.144 nan 8.190 nan 0.000 0.446 45 Q N 0.545 120.324 119.800 -0.035 0.000 2.592 45 Q HA -0.124 4.216 4.340 0.000 0.000 0.219 45 Q C 1.269 177.254 176.000 -0.026 0.000 0.984 45 Q CA 0.871 56.655 55.803 -0.031 0.000 0.911 45 Q CB -0.481 28.245 28.738 -0.020 0.000 0.962 45 Q HN 0.643 nan 8.270 nan 0.000 0.532 46 A N 1.402 124.207 122.820 -0.025 0.000 3.077 46 A HA 0.204 4.524 4.320 0.000 0.000 0.255 46 A C -0.004 177.567 177.584 -0.022 0.000 1.728 46 A CA -0.185 51.843 52.037 -0.015 0.000 1.383 46 A CB -0.602 18.393 19.000 -0.009 0.000 1.097 46 A HN 0.407 nan 8.150 nan 0.000 0.634 47 L N 1.697 122.902 121.223 -0.029 0.000 2.433 47 L HA 0.496 4.836 4.340 0.000 0.000 0.275 47 L C 0.533 177.406 176.870 0.005 0.000 1.128 47 L CA -0.245 54.568 54.840 -0.045 0.000 0.875 47 L CB 0.744 42.772 42.059 -0.052 0.000 1.171 47 L HN 0.543 nan 8.230 nan 0.000 0.463 48 A N 3.608 126.446 122.820 0.030 0.000 3.322 48 A HA 0.782 5.102 4.320 0.000 0.000 0.201 48 A C -0.128 177.564 177.584 0.181 0.000 1.668 48 A CA -0.404 51.691 52.037 0.095 0.000 0.861 48 A CB 0.931 19.995 19.000 0.106 0.000 1.769 48 A HN 0.634 nan 8.150 nan 0.000 0.578 49 S N 0.301 116.100 115.700 0.166 0.000 2.479 49 S HA 0.298 4.768 4.470 0.000 0.000 0.169 49 S C -0.042 174.449 174.600 -0.182 0.000 1.181 49 S CA -0.371 57.858 58.200 0.048 0.000 1.169 49 S CB -0.082 63.072 63.200 -0.075 0.000 1.384 49 S HN 0.806 nan 8.310 nan 0.000 0.412 50 I N -0.667 119.844 120.570 -0.099 0.000 3.427 50 I HA 0.472 4.642 4.170 0.000 0.000 0.272 50 I C -0.902 174.942 176.117 -0.454 0.000 1.285 50 I CA 0.301 61.535 61.300 -0.110 0.000 1.300 50 I CB 0.321 38.295 38.000 -0.043 0.000 1.378 50 I HN 0.261 nan 8.210 nan 0.000 0.634 51 F N 1.166 121.030 119.950 -0.145 0.000 2.576 51 F HA 0.674 5.201 4.527 -0.000 0.000 0.313 51 F C -0.433 175.260 175.800 -0.178 0.000 1.078 51 F CA -0.785 57.110 58.000 -0.175 0.000 0.921 51 F CB 2.030 40.951 39.000 -0.131 0.000 1.232 51 F HN 0.145 nan 8.300 nan 0.000 0.459 52 V N 1.135 121.011 119.914 -0.065 0.000 2.531 52 V HA 0.284 4.404 4.120 0.000 0.000 0.301 52 V C -1.033 174.977 176.094 -0.140 0.000 1.034 52 V CA -0.882 61.351 62.300 -0.112 0.000 0.865 52 V CB 1.933 33.647 31.823 -0.181 0.000 0.995 52 V HN 0.728 nan 8.190 nan 0.000 0.424 53 D N 3.163 123.508 120.400 -0.093 0.000 2.308 53 D HA 0.377 5.017 4.640 0.000 0.000 0.251 53 D C 0.379 176.613 176.300 -0.110 0.000 1.127 53 D CA 0.014 53.957 54.000 -0.096 0.000 0.876 53 D CB 1.780 42.550 40.800 -0.050 0.000 1.176 53 D HN 0.223 nan 8.370 nan 0.000 0.446 54 V N 2.704 122.530 119.914 -0.147 0.000 3.556 54 V HA -0.045 4.075 4.120 0.000 0.000 0.287 54 V C 2.161 178.261 176.094 0.009 0.000 1.422 54 V CA 0.626 62.853 62.300 -0.121 0.000 1.038 54 V CB -0.264 31.330 31.823 -0.382 0.000 0.850 54 V HN 0.742 nan 8.190 nan 0.000 0.437 55 S N 2.321 118.024 115.700 0.006 0.000 2.421 55 S HA -0.316 4.154 4.470 0.000 0.000 0.239 55 S C 2.062 176.713 174.600 0.085 0.000 1.054 55 S CA 2.221 60.456 58.200 0.058 0.000 1.035 55 S CB -0.795 62.423 63.200 0.031 0.000 0.840 55 S HN 0.746 nan 8.310 nan 0.000 0.475 56 S N 1.791 117.532 115.700 0.069 0.000 2.357 56 S HA 0.076 4.546 4.470 0.000 0.000 0.221 56 S C 0.877 175.540 174.600 0.105 0.000 1.031 56 S CA 0.486 58.729 58.200 0.072 0.000 0.982 56 S CB -1.278 61.951 63.200 0.049 0.000 0.853 56 S HN 0.432 nan 8.310 nan 0.000 0.458 57 V N 3.616 123.618 119.914 0.145 0.000 2.546 57 V HA 0.038 4.158 4.120 0.000 0.000 0.279 57 V C 0.449 176.653 176.094 0.184 0.000 0.968 57 V CA 0.288 62.703 62.300 0.192 0.000 1.157 57 V CB -1.372 30.643 31.823 0.319 0.000 0.938 57 V HN 0.338 nan 8.190 nan 0.000 0.464 58 E N 7.913 128.172 120.200 0.099 0.000 2.371 58 E HA 0.299 4.649 4.350 0.000 0.000 0.257 58 E C -2.092 174.514 176.600 0.010 0.000 1.134 58 E CA -1.547 54.885 56.400 0.053 0.000 0.919 58 E CB 0.332 30.050 29.700 0.029 0.000 1.025 58 E HN 0.478 nan 8.360 nan 0.000 0.438 59 P HA 0.094 nan 4.420 nan 0.000 0.275 59 P C 0.232 177.493 177.300 -0.065 0.000 1.227 59 P CA 0.303 63.341 63.100 -0.104 0.000 0.781 59 P CB 0.959 32.582 31.700 -0.128 0.000 0.906 60 G N 0.991 109.751 108.800 -0.067 0.000 2.159 60 G HA2 -0.155 3.805 3.960 0.000 0.000 0.227 60 G HA3 -0.155 3.805 3.960 0.000 0.000 0.227 60 G C -0.266 174.613 174.900 -0.034 0.000 0.986 60 G CA -0.210 44.859 45.100 -0.052 0.000 0.651 60 G HN 0.541 nan 8.290 nan 0.000 0.523 61 V N 1.180 121.089 119.914 -0.009 0.000 2.459 61 V HA 0.641 4.761 4.120 0.000 0.000 0.295 61 V C 0.364 176.491 176.094 0.055 0.000 1.029 61 V CA -0.537 61.773 62.300 0.017 0.000 0.874 61 V CB 1.787 33.633 31.823 0.037 0.000 0.985 61 V HN 0.471 nan 8.190 nan 0.000 0.438 62 Q N 3.085 122.908 119.800 0.040 0.000 2.235 62 Q HA 0.687 5.027 4.340 0.000 0.000 0.256 62 Q C -1.777 174.259 176.000 0.060 0.000 0.951 62 Q CA -0.768 55.076 55.803 0.069 0.000 0.890 62 Q CB 1.909 30.657 28.738 0.017 0.000 1.279 62 Q HN 0.601 nan 8.270 nan 0.000 0.444 63 L N 2.314 123.595 121.223 0.097 0.000 2.349 63 L HA 0.450 4.790 4.340 0.000 0.000 0.278 63 L C -1.019 175.921 176.870 0.118 0.000 0.996 63 L CA -0.016 54.877 54.840 0.088 0.000 0.825 63 L CB 2.288 44.403 42.059 0.092 0.000 1.243 63 L HN 0.660 nan 8.230 nan 0.000 0.412 64 T N 3.239 117.860 114.554 0.111 0.000 2.829 64 T HA 0.740 5.090 4.350 0.000 0.000 0.282 64 T C -0.624 174.156 174.700 0.134 0.000 0.990 64 T CA -0.487 61.730 62.100 0.195 0.000 1.028 64 T CB 1.597 70.582 68.868 0.195 0.000 0.951 64 T HN 0.251 nan 8.240 nan 0.000 0.460 65 V N 2.798 122.790 119.914 0.130 0.000 2.760 65 V HA 0.453 4.573 4.120 0.000 0.000 0.309 65 V C -0.125 176.032 176.094 0.106 0.000 1.077 65 V CA -1.115 61.230 62.300 0.076 0.000 0.910 65 V CB 2.377 34.201 31.823 0.001 0.000 1.008 65 V HN 0.783 nan 8.190 nan 0.000 0.424 66 K N 3.137 123.608 120.400 0.118 0.000 2.218 66 K HA 0.593 4.913 4.320 0.000 0.000 0.276 66 K C -1.648 175.104 176.600 0.253 0.000 1.022 66 K CA -0.222 56.160 56.287 0.159 0.000 0.946 66 K CB 0.810 33.381 32.500 0.118 0.000 1.000 66 K HN 0.487 nan 8.250 nan 0.000 0.468 67 F N 5.415 125.412 119.950 0.078 0.000 2.683 67 F HA 0.199 4.726 4.527 0.000 0.000 0.333 67 F C -0.501 175.426 175.800 0.212 0.000 1.160 67 F CA -0.663 57.391 58.000 0.090 0.000 1.099 67 F CB 0.508 39.495 39.000 -0.021 0.000 1.344 67 F HN 0.618 nan 8.300 nan 0.000 0.534 68 L N 5.889 126.917 121.223 -0.325 0.000 4.001 68 L HA -0.279 4.061 4.340 0.000 0.000 0.413 68 L C 1.133 177.943 176.870 -0.100 0.000 1.185 68 L CA 1.143 55.816 54.840 -0.277 0.000 0.963 68 L CB -1.725 40.117 42.059 -0.360 0.000 1.976 68 L HN 1.426 nan 8.230 nan 0.000 0.939 69 G N -0.947 107.841 108.800 -0.020 0.000 2.159 69 G HA2 -0.279 3.681 3.960 0.000 0.000 0.256 69 G HA3 -0.279 3.681 3.960 0.000 0.000 0.256 69 G C 0.249 175.166 174.900 0.028 0.000 0.977 69 G CA 0.941 46.040 45.100 -0.001 0.000 0.652 69 G HN 0.479 nan 8.290 nan 0.000 0.531 70 K N 0.194 120.652 120.400 0.095 0.000 2.433 70 K HA 0.621 4.941 4.320 0.000 0.000 0.252 70 K C -2.866 173.870 176.600 0.227 0.000 1.015 70 K CA -2.003 54.353 56.287 0.115 0.000 0.860 70 K CB 3.095 35.613 32.500 0.030 0.000 1.359 70 K HN 0.037 nan 8.250 nan 0.000 0.452 71 P HA 0.419 nan 4.420 nan 0.000 0.282 71 P C -0.858 176.487 177.300 0.076 0.000 1.259 71 P CA -0.432 62.759 63.100 0.151 0.000 0.826 71 P CB 1.167 32.966 31.700 0.165 0.000 1.064 72 I N 1.634 122.206 120.570 0.004 0.000 2.500 72 I HA 0.267 4.437 4.170 0.000 0.000 0.286 72 I C -0.424 175.708 176.117 0.026 0.000 1.063 72 I CA -0.847 60.337 61.300 -0.193 0.000 1.062 72 I CB 1.156 38.920 38.000 -0.394 0.000 1.223 72 I HN 0.105 nan 8.210 nan 0.000 0.435 73 F N 6.762 126.652 119.950 -0.101 0.000 2.389 73 F HA 0.472 4.999 4.527 0.000 0.000 0.337 73 F C 0.468 176.245 175.800 -0.039 0.000 1.112 73 F CA -1.079 56.896 58.000 -0.041 0.000 1.192 73 F CB 0.663 39.632 39.000 -0.052 0.000 1.185 73 F HN 0.165 nan 8.300 nan 0.000 0.552 74 I N 3.178 123.894 120.570 0.242 0.000 2.595 74 I HA 0.240 4.410 4.170 0.000 0.000 0.276 74 I C -0.410 175.873 176.117 0.276 0.000 1.109 74 I CA -0.377 61.043 61.300 0.199 0.000 1.084 74 I CB 1.250 39.309 38.000 0.098 0.000 1.206 74 I HN 0.491 nan 8.210 nan 0.000 0.486 75 R N 5.461 126.145 120.500 0.308 0.000 2.393 75 R HA 0.494 4.834 4.340 0.000 0.000 0.310 75 R C -0.394 176.025 176.300 0.198 0.000 0.968 75 R CA -0.710 55.549 56.100 0.266 0.000 0.867 75 R CB 1.546 32.041 30.300 0.326 0.000 1.124 75 R HN 0.506 nan 8.270 nan 0.000 0.450 76 R N 4.751 125.277 120.500 0.043 0.000 2.205 76 R HA 0.197 4.537 4.340 0.000 0.000 0.342 76 R C -0.373 175.799 176.300 -0.213 0.000 1.058 76 R CA -0.397 55.486 56.100 -0.361 0.000 0.904 76 R CB 0.506 30.489 30.300 -0.528 0.000 1.089 76 R HN 0.619 nan 8.270 nan 0.000 0.471 77 R N 1.419 121.806 120.500 -0.189 0.000 2.679 77 R HA 0.110 4.450 4.340 0.000 0.000 0.269 77 R C 0.456 176.682 176.300 -0.123 0.000 1.076 77 R CA -0.053 55.989 56.100 -0.097 0.000 1.160 77 R CB 0.645 30.926 30.300 -0.031 0.000 1.054 77 R HN 0.617 nan 8.270 nan 0.000 0.507 78 T N -2.389 112.119 114.554 -0.077 0.000 2.862 78 T HA 0.138 4.488 4.350 0.000 0.000 0.276 78 T C 1.081 175.748 174.700 -0.054 0.000 0.974 78 T CA -0.899 61.158 62.100 -0.070 0.000 0.966 78 T CB 1.219 70.054 68.868 -0.055 0.000 1.072 78 T HN 0.539 nan 8.240 nan 0.000 0.538 79 E N 0.472 120.643 120.200 -0.047 0.000 2.049 79 E HA -0.199 4.151 4.350 0.000 0.000 0.198 79 E C 2.499 179.086 176.600 -0.022 0.000 1.007 79 E CA 1.337 57.717 56.400 -0.034 0.000 0.809 79 E CB -0.558 29.125 29.700 -0.029 0.000 0.749 79 E HN 0.781 nan 8.360 nan 0.000 0.450 80 A N 2.050 124.856 122.820 -0.022 0.000 1.903 80 A HA -0.282 4.038 4.320 0.000 0.000 0.219 80 A C 1.827 179.409 177.584 -0.003 0.000 1.191 80 A CA 2.131 54.159 52.037 -0.014 0.000 0.638 80 A CB -0.599 18.388 19.000 -0.022 0.000 0.823 80 A HN 0.161 nan 8.150 nan 0.000 0.451 81 D N -0.090 120.307 120.400 -0.006 0.000 2.123 81 D HA -0.131 4.509 4.640 0.000 0.000 0.196 81 D C 1.894 178.216 176.300 0.037 0.000 0.992 81 D CA 1.490 55.501 54.000 0.018 0.000 0.833 81 D CB -0.360 40.449 40.800 0.014 0.000 0.954 81 D HN 0.583 nan 8.370 nan 0.000 0.455 82 I N 0.658 121.237 120.570 0.015 0.000 2.439 82 I HA -0.203 3.967 4.170 0.000 0.000 0.251 82 I C 2.389 178.521 176.117 0.024 0.000 1.139 82 I CA 0.691 62.003 61.300 0.019 0.000 1.438 82 I CB -0.113 37.884 38.000 -0.005 0.000 1.085 82 I HN -0.089 nan 8.210 nan 0.000 0.427 83 E N 1.976 122.185 120.200 0.016 0.000 2.001 83 E HA -0.194 4.156 4.350 0.000 0.000 0.193 83 E C 2.068 178.688 176.600 0.032 0.000 0.994 83 E CA 1.575 57.986 56.400 0.018 0.000 0.815 83 E CB -0.532 29.173 29.700 0.009 0.000 0.770 83 E HN 0.197 nan 8.360 nan 0.000 0.453 84 L N 0.672 121.917 121.223 0.036 0.000 2.064 84 L HA -0.207 4.133 4.340 0.000 0.000 0.216 84 L C 2.381 179.295 176.870 0.074 0.000 1.077 84 L CA 2.243 57.115 54.840 0.052 0.000 0.766 84 L CB -1.083 41.011 42.059 0.058 0.000 0.890 84 L HN 0.416 nan 8.230 nan 0.000 0.435 85 G N -1.147 107.700 108.800 0.079 0.000 2.480 85 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 85 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 85 G C 1.782 176.726 174.900 0.073 0.000 1.200 85 G CA 0.962 46.117 45.100 0.092 0.000 0.782 85 G HN 0.301 nan 8.290 nan 0.000 0.554 86 R N 0.572 121.105 120.500 0.055 0.000 2.115 86 R HA 0.004 4.344 4.340 0.000 0.000 0.230 86 R C 2.012 178.337 176.300 0.042 0.000 1.111 86 R CA 1.019 57.146 56.100 0.044 0.000 0.976 86 R CB -0.161 30.159 30.300 0.033 0.000 0.870 86 R HN 0.414 nan 8.270 nan 0.000 0.445 87 S N 0.480 116.205 115.700 0.042 0.000 4.069 87 S HA 0.242 4.712 4.470 0.000 0.000 0.192 87 S C -0.279 174.351 174.600 0.050 0.000 1.441 87 S CA -0.634 57.589 58.200 0.039 0.000 0.994 87 S CB -0.097 63.122 63.200 0.032 0.000 1.456 87 S HN -0.085 nan 8.310 nan 0.000 0.458 88 V N 1.740 121.685 119.914 0.052 0.000 2.808 88 V HA 0.393 4.513 4.120 0.000 0.000 0.308 88 V C -0.489 175.634 176.094 0.048 0.000 1.099 88 V CA -0.878 61.458 62.300 0.060 0.000 0.920 88 V CB 1.958 33.827 31.823 0.077 0.000 1.014 88 V HN 0.586 nan 8.190 nan 0.000 0.425 89 Q N 2.112 121.939 119.800 0.045 0.000 2.322 89 Q HA 0.295 4.635 4.340 0.000 0.000 0.256 89 Q C 0.859 176.879 176.000 0.033 0.000 0.960 89 Q CA -0.598 55.226 55.803 0.035 0.000 0.934 89 Q CB 1.657 30.414 28.738 0.030 0.000 1.200 89 Q HN 0.701 nan 8.270 nan 0.000 0.435 90 L N 3.480 124.721 121.223 0.029 0.000 2.211 90 L HA -0.184 4.156 4.340 0.000 0.000 0.216 90 L C 1.750 178.632 176.870 0.020 0.000 1.092 90 L CA 2.265 57.120 54.840 0.026 0.000 0.767 90 L CB -0.403 41.670 42.059 0.023 0.000 0.894 90 L HN 0.850 nan 8.230 nan 0.000 0.437 91 G N -2.270 106.542 108.800 0.020 0.000 2.650 91 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 91 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 91 G C 1.407 176.316 174.900 0.016 0.000 1.136 91 G CA 0.366 45.476 45.100 0.016 0.000 0.789 91 G HN 0.523 nan 8.290 nan 0.000 0.536 92 Q N -0.604 119.209 119.800 0.022 0.000 2.402 92 Q HA 0.285 4.625 4.340 0.000 0.000 0.206 92 Q C 0.597 176.604 176.000 0.012 0.000 0.919 92 Q CA -0.262 55.556 55.803 0.026 0.000 0.923 92 Q CB 0.276 29.041 28.738 0.045 0.000 1.048 92 Q HN 0.363 nan 8.270 nan 0.000 0.515 93 L N 0.465 121.692 121.223 0.008 0.000 2.439 93 L HA 0.022 4.362 4.340 0.000 0.000 0.269 93 L C 1.309 178.164 176.870 -0.025 0.000 1.179 93 L CA -0.410 54.423 54.840 -0.012 0.000 0.828 93 L CB 0.602 42.664 42.059 0.005 0.000 1.106 93 L HN -0.052 nan 8.230 nan 0.000 0.467 94 V N 0.121 120.003 119.914 -0.053 0.000 2.719 94 V HA -0.096 4.024 4.120 0.000 0.000 0.252 94 V C 0.312 176.387 176.094 -0.032 0.000 1.065 94 V CA 1.270 63.538 62.300 -0.053 0.000 1.086 94 V CB -0.393 31.375 31.823 -0.091 0.000 0.700 94 V HN 0.899 nan 8.190 nan 0.000 0.467 95 D N -0.991 119.396 120.400 -0.021 0.000 2.620 95 D HA 0.251 4.891 4.640 0.000 0.000 0.252 95 D C 0.888 177.194 176.300 0.009 0.000 1.207 95 D CA 0.271 54.270 54.000 -0.002 0.000 0.884 95 D CB 1.906 42.710 40.800 0.007 0.000 1.262 95 D HN 0.132 nan 8.370 nan 0.000 0.552 96 T N 0.877 115.438 114.554 0.011 0.000 3.081 96 T HA 0.070 4.420 4.350 0.000 0.000 0.255 96 T C 0.886 175.599 174.700 0.022 0.000 1.113 96 T CA -0.301 61.809 62.100 0.017 0.000 1.082 96 T CB -0.177 68.699 68.868 0.014 0.000 0.939 96 T HN 0.308 nan 8.240 nan 0.000 0.506 97 N N 1.279 119.992 118.700 0.022 0.000 2.513 97 N HA 0.284 5.024 4.740 0.000 0.000 0.268 97 N C 1.272 176.802 175.510 0.032 0.000 1.180 97 N CA 0.451 53.516 53.050 0.025 0.000 0.948 97 N CB 1.429 39.929 38.487 0.022 0.000 1.083 97 N HN 0.306 nan 8.380 nan 0.000 0.455 98 A N 4.152 126.992 122.820 0.033 0.000 2.121 98 A HA -0.059 4.261 4.320 0.000 0.000 0.218 98 A C 0.693 178.302 177.584 0.043 0.000 1.154 98 A CA 0.394 52.454 52.037 0.039 0.000 0.679 98 A CB -0.097 18.925 19.000 0.037 0.000 0.795 98 A HN 0.803 nan 8.150 nan 0.000 0.458 99 R N -0.427 120.097 120.500 0.040 0.000 3.405 99 R HA -0.164 4.176 4.340 0.000 0.000 0.258 99 R C -0.582 175.749 176.300 0.052 0.000 1.030 99 R CA 0.871 56.999 56.100 0.046 0.000 0.691 99 R CB -2.666 27.665 30.300 0.051 0.000 1.093 99 R HN 0.643 nan 8.270 nan 0.000 0.448 100 N N -0.038 118.689 118.700 0.044 0.000 2.446 100 N HA 0.390 5.130 4.740 0.000 0.000 0.265 100 N C 0.662 176.196 175.510 0.041 0.000 0.975 100 N CA 0.474 53.550 53.050 0.042 0.000 0.928 100 N CB 1.540 40.049 38.487 0.036 0.000 1.160 100 N HN 0.202 nan 8.380 nan 0.000 0.495 101 A N 3.716 126.565 122.820 0.048 0.000 2.168 101 A HA -0.061 4.259 4.320 0.000 0.000 0.215 101 A C 1.584 179.185 177.584 0.030 0.000 1.152 101 A CA 0.771 52.835 52.037 0.046 0.000 0.716 101 A CB -0.078 18.963 19.000 0.068 0.000 0.794 101 A HN 0.690 nan 8.150 nan 0.000 0.465 102 N N 0.331 119.045 118.700 0.022 0.000 2.197 102 N HA 0.039 4.779 4.740 0.000 0.000 0.184 102 N C 1.305 176.827 175.510 0.020 0.000 1.030 102 N CA 1.248 54.307 53.050 0.016 0.000 0.851 102 N CB -0.344 38.151 38.487 0.014 0.000 1.003 102 N HN 0.754 nan 8.380 nan 0.000 0.430 103 I N -0.396 120.188 120.570 0.024 0.000 3.562 103 I HA 0.243 4.413 4.170 0.000 0.000 0.285 103 I C 0.336 176.466 176.117 0.022 0.000 1.211 103 I CA -0.735 60.579 61.300 0.023 0.000 0.887 103 I CB 0.202 38.217 38.000 0.026 0.000 1.581 103 I HN -0.171 nan 8.210 nan 0.000 0.735 104 D N 0.514 120.926 120.400 0.020 0.000 2.423 104 D HA 0.193 4.833 4.640 0.000 0.000 0.238 104 D C 1.012 177.324 176.300 0.020 0.000 1.142 104 D CA 0.691 54.702 54.000 0.019 0.000 0.884 104 D CB 1.523 42.333 40.800 0.017 0.000 1.199 104 D HN 0.672 nan 8.370 nan 0.000 0.438 105 A N 2.845 125.676 122.820 0.018 0.000 1.978 105 A HA -0.015 4.305 4.320 0.000 0.000 0.220 105 A C 1.922 179.517 177.584 0.018 0.000 1.170 105 A CA 1.674 53.722 52.037 0.018 0.000 0.636 105 A CB -0.748 18.262 19.000 0.015 0.000 0.810 105 A HN 0.651 nan 8.150 nan 0.000 0.448 106 G N -1.162 107.648 108.800 0.016 0.000 3.042 106 G HA2 0.429 4.389 3.960 0.000 0.000 0.212 106 G HA3 0.429 4.389 3.960 0.000 0.000 0.212 106 G C 0.710 175.620 174.900 0.017 0.000 1.166 106 G CA 0.591 45.700 45.100 0.015 0.000 0.767 106 G HN 0.768 nan 8.290 nan 0.000 0.546 107 A N 0.276 123.108 122.820 0.020 0.000 2.552 107 A HA 0.361 4.681 4.320 0.000 0.000 0.241 107 A C 0.264 177.862 177.584 0.023 0.000 1.103 107 A CA 0.310 52.360 52.037 0.022 0.000 0.789 107 A CB 0.253 19.268 19.000 0.025 0.000 1.050 107 A HN 0.408 nan 8.150 nan 0.000 0.515 108 E N -0.520 119.695 120.200 0.025 0.000 2.207 108 E HA 0.475 4.825 4.350 0.000 0.000 0.270 108 E C 0.032 176.652 176.600 0.032 0.000 0.927 108 E CA -0.389 56.027 56.400 0.026 0.000 0.799 108 E CB 1.664 31.378 29.700 0.024 0.000 1.172 108 E HN 0.719 nan 8.360 nan 0.000 0.404 109 A N 2.257 125.098 122.820 0.034 0.000 2.167 109 A HA -0.028 4.292 4.320 0.000 0.000 0.220 109 A C 0.646 178.258 177.584 0.046 0.000 1.548 109 A CA 0.268 52.330 52.037 0.042 0.000 1.583 109 A CB -1.525 17.499 19.000 0.041 0.000 0.761 109 A HN 0.497 nan 8.150 nan 0.000 0.627 110 T N -3.117 111.463 114.554 0.043 0.000 2.856 110 T HA 0.206 4.556 4.350 0.000 0.000 0.292 110 T C 0.911 175.642 174.700 0.052 0.000 0.980 110 T CA -0.028 62.099 62.100 0.045 0.000 1.091 110 T CB 1.440 70.330 68.868 0.037 0.000 0.936 110 T HN 0.419 nan 8.240 nan 0.000 0.503 111 D N 2.000 122.435 120.400 0.058 0.000 2.157 111 D HA -0.272 4.368 4.640 0.000 0.000 0.191 111 D C 1.579 177.914 176.300 0.059 0.000 1.004 111 D CA 1.987 56.027 54.000 0.066 0.000 0.854 111 D CB 0.041 40.879 40.800 0.064 0.000 0.936 111 D HN 0.718 nan 8.370 nan 0.000 0.446 112 Q N 0.172 120.001 119.800 0.047 0.000 2.170 112 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 112 Q C 1.702 177.729 176.000 0.046 0.000 0.976 112 Q CA 0.993 56.822 55.803 0.043 0.000 0.858 112 Q CB -0.348 28.409 28.738 0.033 0.000 0.907 112 Q HN 0.241 nan 8.270 nan 0.000 0.433 113 N N -0.277 118.450 118.700 0.045 0.000 2.521 113 N HA -0.002 4.738 4.740 0.000 0.000 0.188 113 N C 0.520 176.060 175.510 0.050 0.000 1.146 113 N CA 0.297 53.373 53.050 0.043 0.000 0.893 113 N CB 0.344 38.854 38.487 0.039 0.000 0.975 113 N HN 0.086 nan 8.380 nan 0.000 0.451 114 R N -1.133 119.403 120.500 0.059 0.000 2.419 114 R HA 0.171 4.511 4.340 0.000 0.000 0.235 114 R C 0.321 176.667 176.300 0.077 0.000 0.899 114 R CA 0.273 56.412 56.100 0.065 0.000 1.048 114 R CB 0.090 30.434 30.300 0.074 0.000 1.182 114 R HN 0.208 nan 8.270 nan 0.000 0.544 115 T N -2.155 112.450 114.554 0.085 0.000 2.936 115 T HA 0.423 4.773 4.350 0.000 0.000 0.282 115 T C 1.432 176.206 174.700 0.123 0.000 1.003 115 T CA -0.738 61.432 62.100 0.116 0.000 1.005 115 T CB 1.633 70.566 68.868 0.108 0.000 1.097 115 T HN -0.140 nan 8.240 nan 0.000 0.532 116 L N 0.175 121.510 121.223 0.186 0.000 2.249 116 L HA 0.169 4.509 4.340 0.000 0.000 0.207 116 L C 1.036 177.984 176.870 0.130 0.000 1.090 116 L CA 0.567 55.515 54.840 0.180 0.000 0.802 116 L CB -0.203 42.029 42.059 0.288 0.000 0.947 116 L HN 0.810 nan 8.230 nan 0.000 0.453 117 D N -1.581 118.909 120.400 0.151 0.000 2.487 117 D HA 0.076 4.716 4.640 0.000 0.000 0.262 117 D C 0.464 176.792 176.300 0.045 0.000 1.130 117 D CA -0.336 53.704 54.000 0.068 0.000 1.038 117 D CB 1.067 41.932 40.800 0.108 0.000 1.142 117 D HN -0.227 nan 8.370 nan 0.000 0.575 118 E N -0.158 120.052 120.200 0.016 0.000 2.140 118 E HA 0.150 4.500 4.350 0.000 0.000 0.191 118 E C 1.799 178.403 176.600 0.006 0.000 0.973 118 E CA 1.306 57.713 56.400 0.012 0.000 0.829 118 E CB -0.693 29.009 29.700 0.003 0.000 0.781 118 E HN 0.578 nan 8.360 nan 0.000 0.466 119 A N 0.491 123.308 122.820 -0.005 0.000 2.225 119 A HA 0.147 4.467 4.320 0.000 0.000 0.215 119 A C 1.676 179.245 177.584 -0.024 0.000 1.164 119 A CA 1.090 53.115 52.037 -0.020 0.000 0.710 119 A CB -0.980 17.998 19.000 -0.037 0.000 0.780 119 A HN 0.291 nan 8.150 nan 0.000 0.473 120 G N -0.880 107.917 108.800 -0.005 0.000 2.246 120 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 120 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 120 G C 0.441 175.318 174.900 -0.039 0.000 1.055 120 G CA 0.727 45.830 45.100 0.006 0.000 0.851 120 G HN 0.633 nan 8.290 nan 0.000 0.500 121 E N -1.713 118.420 120.200 -0.111 0.000 2.276 121 E HA 0.111 4.461 4.350 0.000 0.000 0.193 121 E C 0.313 176.635 176.600 -0.462 0.000 0.983 121 E CA -0.153 56.047 56.400 -0.333 0.000 0.861 121 E CB 0.223 29.620 29.700 -0.505 0.000 0.817 121 E HN 0.646 nan 8.360 nan 0.000 0.485 122 W N 1.661 123.013 121.300 0.086 0.000 2.298 122 W HA 0.302 4.962 4.660 0.000 0.000 0.327 122 W C -0.788 175.800 176.519 0.115 0.000 0.988 122 W CA -0.933 56.493 57.345 0.135 0.000 1.448 122 W CB 0.681 30.286 29.460 0.242 0.000 1.243 122 W HN -0.044 nan 8.180 nan 0.000 0.388 123 L N 5.360 126.763 121.223 0.299 0.000 2.260 123 L HA 0.615 4.955 4.340 0.000 0.000 0.289 123 L C -0.713 176.275 176.870 0.196 0.000 1.057 123 L CA -0.598 54.372 54.840 0.216 0.000 0.811 123 L CB 0.733 42.917 42.059 0.208 0.000 1.184 123 L HN 0.119 nan 8.230 nan 0.000 0.429 124 V N 7.387 127.366 119.914 0.109 0.000 2.443 124 V HA 0.655 4.775 4.120 0.000 0.000 0.293 124 V C -0.066 175.972 176.094 -0.093 0.000 1.021 124 V CA -0.392 61.914 62.300 0.009 0.000 0.848 124 V CB 1.397 33.199 31.823 -0.034 0.000 0.998 124 V HN 0.928 nan 8.190 nan 0.000 0.424 125 M N 2.313 121.816 119.600 -0.162 0.000 2.682 125 M HA 0.601 5.081 4.480 0.000 0.000 0.272 125 M C -1.847 174.246 176.300 -0.345 0.000 1.232 125 M CA -0.711 54.449 55.300 -0.234 0.000 0.849 125 M CB 1.800 34.285 32.600 -0.191 0.000 1.695 125 M HN 0.332 nan 8.290 nan 0.000 0.481 126 W N 0.887 122.008 121.300 -0.298 0.000 2.303 126 W HA 0.490 5.150 4.660 -0.000 0.000 0.318 126 W C 1.144 177.251 176.519 -0.686 0.000 1.362 126 W CA 0.042 57.165 57.345 -0.369 0.000 1.234 126 W CB 0.825 30.143 29.460 -0.236 0.000 1.248 126 W HN 0.856 nan 8.180 nan 0.000 0.546 127 G N 2.880 111.195 108.800 -0.808 0.000 3.452 127 G HA2 0.244 4.204 3.960 0.000 0.000 0.258 127 G HA3 0.244 4.204 3.960 0.000 0.000 0.258 127 G C -0.623 173.932 174.900 -0.575 0.000 1.305 127 G CA -0.311 43.849 45.100 -1.568 0.000 1.514 127 G HN 0.281 nan 8.290 nan 0.000 0.593 128 V N 0.953 120.675 119.914 -0.320 0.000 2.293 128 V HA 0.156 4.276 4.120 0.000 0.000 0.275 128 V C 0.848 176.847 176.094 -0.158 0.000 1.021 128 V CA -1.541 60.649 62.300 -0.184 0.000 0.815 128 V CB 0.577 32.296 31.823 -0.173 0.000 1.025 128 V HN 0.382 nan 8.190 nan 0.000 0.448 129 C N 4.910 124.148 119.300 -0.103 0.000 2.494 129 C HA -0.013 4.447 4.460 0.000 0.000 0.399 129 C C 2.295 177.318 174.990 0.055 0.000 1.388 129 C CA 1.183 60.211 59.018 0.015 0.000 1.657 129 C CB 0.241 28.055 27.740 0.122 0.000 2.585 129 C HN 1.080 nan 8.230 nan 0.000 0.601 130 T N 1.691 116.338 114.554 0.153 0.000 3.113 130 T HA -0.046 4.304 4.350 0.000 0.000 0.256 130 T C 1.484 176.261 174.700 0.127 0.000 1.131 130 T CA 1.541 63.702 62.100 0.101 0.000 1.074 130 T CB -0.490 68.450 68.868 0.119 0.000 0.944 130 T HN 0.946 nan 8.240 nan 0.000 0.516 131 H N 1.075 120.178 119.070 0.054 0.000 2.290 131 H HA 0.221 4.777 4.556 0.000 0.000 0.306 131 H C 1.084 176.403 175.328 -0.014 0.000 1.049 131 H CA 1.098 57.154 56.048 0.012 0.000 1.288 131 H CB 0.031 29.811 29.762 0.031 0.000 1.406 131 H HN 0.317 nan 8.280 nan 0.000 0.515 132 L N -0.447 120.655 121.223 -0.201 0.000 3.333 132 L HA 0.253 4.593 4.340 0.000 0.000 0.299 132 L C 1.048 177.861 176.870 -0.095 0.000 1.256 132 L CA 0.491 55.176 54.840 -0.258 0.000 1.037 132 L CB 1.723 43.522 42.059 -0.434 0.000 1.423 132 L HN 0.784 nan 8.230 nan 0.000 0.605 133 G N -0.658 108.115 108.800 -0.045 0.000 2.284 133 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 133 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 133 G C 0.565 175.450 174.900 -0.026 0.000 1.009 133 G CA -0.070 45.000 45.100 -0.050 0.000 0.625 133 G HN 0.247 nan 8.290 nan 0.000 0.501 134 c N 0.471 119.075 118.600 0.007 0.000 2.865 134 c HA 0.412 4.982 4.570 0.000 0.000 0.365 134 c C 1.433 175.535 174.090 0.019 0.000 1.330 134 c CA 0.325 56.662 56.329 0.014 0.000 2.106 134 c CB 0.545 43.063 42.510 0.014 0.000 2.590 134 c HN 0.506 nan 8.230 nan 0.000 0.754 135 V N 4.287 124.236 119.914 0.058 0.000 2.311 135 V HA 0.262 4.383 4.120 0.000 0.000 0.275 135 V C -1.690 174.524 176.094 0.199 0.000 1.022 135 V CA -0.919 61.459 62.300 0.130 0.000 0.830 135 V CB 0.913 32.855 31.823 0.198 0.000 1.012 135 V HN 0.773 nan 8.190 nan 0.000 0.452 136 P HA 0.201 nan 4.420 nan 0.000 0.268 136 P C -0.297 177.286 177.300 0.472 0.000 1.205 136 P CA -0.073 63.200 63.100 0.288 0.000 0.771 136 P CB 1.096 32.926 31.700 0.216 0.000 0.858 137 I N 1.951 122.735 120.570 0.356 0.000 2.496 137 I HA 0.199 4.369 4.170 0.000 0.000 0.285 137 I C 1.622 177.841 176.117 0.170 0.000 1.080 137 I CA 0.347 61.798 61.300 0.252 0.000 1.404 137 I CB 0.599 38.715 38.000 0.193 0.000 1.403 137 I HN 0.451 nan 8.210 nan 0.000 0.539 138 G N 3.128 111.900 108.800 -0.046 0.000 2.714 138 G HA2 0.459 4.419 3.960 0.000 0.000 0.197 138 G HA3 0.459 4.419 3.960 0.000 0.000 0.197 138 G C 0.769 175.417 174.900 -0.421 0.000 1.449 138 G CA -0.248 44.524 45.100 -0.546 0.000 1.065 138 G HN 1.066 nan 8.290 nan 0.000 0.575 139 G N -2.225 106.335 108.800 -0.399 0.000 2.249 139 G HA2 0.072 4.032 3.960 0.000 0.000 0.273 139 G HA3 0.072 4.032 3.960 0.000 0.000 0.273 139 G C 0.452 175.193 174.900 -0.265 0.000 1.036 139 G CA 0.661 45.608 45.100 -0.256 0.000 0.824 139 G HN 1.880 nan 8.290 nan 0.000 0.504 140 V N -1.783 117.886 119.914 -0.407 0.000 6.104 140 V HA -0.234 3.886 4.120 0.000 0.000 0.260 140 V C 0.974 176.968 176.094 -0.167 0.000 0.610 140 V CA 1.426 63.551 62.300 -0.293 0.000 0.645 140 V CB -2.113 29.601 31.823 -0.181 0.000 0.494 140 V HN 1.218 nan 8.190 nan 0.000 0.545 141 S N 0.827 116.440 115.700 -0.145 0.000 2.681 141 S HA 0.936 5.406 4.470 0.000 0.000 0.299 141 S C 0.596 175.269 174.600 0.122 0.000 1.113 141 S CA 0.125 58.320 58.200 -0.009 0.000 1.013 141 S CB 1.929 65.163 63.200 0.057 0.000 1.076 141 S HN 2.339 nan 8.310 nan 0.000 0.534 142 G N 1.145 110.016 108.800 0.119 0.000 2.746 142 G HA2 -0.137 3.823 3.960 0.000 0.000 0.685 142 G HA3 -0.137 3.823 3.960 0.000 0.000 0.685 142 G C -0.293 174.777 174.900 0.284 0.000 1.350 142 G CA -0.270 45.046 45.100 0.359 0.000 0.837 142 G HN 0.619 nan 8.290 nan 0.000 0.564 143 D N -0.357 120.242 120.400 0.331 0.000 2.178 143 D HA -0.024 4.616 4.640 0.000 0.000 0.202 143 D C 1.706 177.799 176.300 -0.344 0.000 0.974 143 D CA 1.489 55.388 54.000 -0.169 0.000 0.841 143 D CB -0.100 40.387 40.800 -0.521 0.000 0.953 143 D HN 0.312 nan 8.370 nan 0.000 0.478 144 F N 0.100 120.110 119.950 0.099 0.000 2.819 144 F HA 0.369 4.896 4.527 0.000 0.000 0.294 144 F C 1.631 177.491 175.800 0.099 0.000 1.166 144 F CA -0.597 57.459 58.000 0.093 0.000 1.374 144 F CB -0.033 39.039 39.000 0.120 0.000 0.956 144 F HN -0.117 nan 8.300 nan 0.000 0.509 145 G N 0.560 109.448 108.800 0.147 0.000 2.321 145 G HA2 -0.156 3.804 3.960 0.000 0.000 0.287 145 G HA3 -0.156 3.804 3.960 0.000 0.000 0.287 145 G C 0.825 175.756 174.900 0.052 0.000 1.018 145 G CA 0.391 45.531 45.100 0.066 0.000 0.855 145 G HN 0.785 nan 8.290 nan 0.000 0.507 146 G N -1.586 107.290 108.800 0.127 0.000 2.710 146 G HA2 0.535 4.495 3.960 0.000 0.000 0.198 146 G HA3 0.535 4.495 3.960 0.000 0.000 0.198 146 G C -0.106 174.685 174.900 -0.182 0.000 1.797 146 G CA -0.097 45.038 45.100 0.059 0.000 0.759 146 G HN 0.321 nan 8.290 nan 0.000 0.808 147 W N -0.623 120.865 121.300 0.314 0.000 2.882 147 W HA 0.693 5.353 4.660 0.000 0.000 0.345 147 W C -1.679 175.086 176.519 0.410 0.000 1.125 147 W CA -0.753 56.770 57.345 0.296 0.000 1.167 147 W CB 2.225 31.815 29.460 0.217 0.000 1.431 147 W HN 0.173 nan 8.180 nan 0.000 0.543 148 F N 2.344 122.497 119.950 0.339 0.000 2.536 148 F HA 0.431 4.958 4.527 0.000 0.000 0.322 148 F C -0.785 175.123 175.800 0.179 0.000 1.144 148 F CA -1.238 56.858 58.000 0.160 0.000 0.924 148 F CB 0.756 39.769 39.000 0.022 0.000 1.181 148 F HN 0.163 nan 8.300 nan 0.000 0.438 149 C N 9.970 128.924 119.300 -0.576 0.000 2.281 149 C HA 0.423 4.883 4.460 0.000 0.000 0.336 149 C C -0.991 173.457 174.990 -0.903 0.000 1.217 149 C CA -1.641 57.115 59.018 -0.436 0.000 1.730 149 C CB 0.293 27.982 27.740 -0.084 0.000 2.338 149 C HN 0.747 nan 8.230 nan 0.000 0.521 150 P HA -0.008 nan 4.420 nan 0.000 0.229 150 P C 1.431 178.591 177.300 -0.233 0.000 1.160 150 P CA 1.058 63.965 63.100 -0.322 0.000 0.777 150 P CB -0.037 31.639 31.700 -0.040 0.000 0.814 151 c N -0.882 117.568 118.600 -0.250 0.000 2.446 151 c HA -0.067 4.503 4.570 0.000 0.000 0.277 151 c C 1.890 175.545 174.090 -0.725 0.000 1.275 151 c CA 1.222 57.312 56.329 -0.398 0.000 1.727 151 c CB -1.961 40.392 42.510 -0.262 0.000 2.010 151 c HN 0.405 nan 8.230 nan 0.000 0.486 152 H N -2.117 116.952 119.070 -0.002 0.000 3.480 152 H HA 0.345 4.901 4.556 -0.000 0.000 0.257 152 H C 1.033 176.352 175.328 -0.016 0.000 1.196 152 H CA 0.603 56.670 56.048 0.032 0.000 1.100 152 H CB 0.044 29.875 29.762 0.114 0.000 1.683 152 H HN 0.343 nan 8.280 nan 0.000 0.702 153 G N 1.156 109.913 108.800 -0.072 0.000 2.370 153 G HA2 -0.251 3.709 3.960 0.000 0.000 0.268 153 G HA3 -0.251 3.709 3.960 0.000 0.000 0.268 153 G C -0.305 174.602 174.900 0.012 0.000 1.122 153 G CA 0.215 45.311 45.100 -0.007 0.000 0.963 153 G HN 0.282 nan 8.290 nan 0.000 0.500 154 S N 0.496 116.097 115.700 -0.165 0.000 2.525 154 S HA 0.685 5.155 4.470 0.000 0.000 0.290 154 S C 0.060 174.620 174.600 -0.067 0.000 1.152 154 S CA -0.660 57.500 58.200 -0.066 0.000 1.072 154 S CB 0.879 64.044 63.200 -0.059 0.000 1.027 154 S HN 0.453 nan 8.310 nan 0.000 0.500 155 H N 1.458 120.529 119.070 0.001 0.000 2.569 155 H HA 0.436 4.992 4.556 0.000 0.000 0.357 155 H C -1.362 173.894 175.328 -0.120 0.000 1.153 155 H CA -0.321 55.845 56.048 0.195 0.000 1.193 155 H CB 1.391 31.355 29.762 0.337 0.000 1.602 155 H HN 0.526 nan 8.280 nan 0.000 0.523 156 Y N 0.826 121.338 120.300 0.353 0.000 2.477 156 Y HA 0.091 4.641 4.550 0.000 0.000 0.347 156 Y C 0.151 176.284 175.900 0.388 0.000 0.981 156 Y CA -1.056 57.216 58.100 0.288 0.000 1.033 156 Y CB 1.426 40.085 38.460 0.331 0.000 1.245 156 Y HN 0.684 nan 8.280 nan 0.000 0.455 157 D N -1.094 119.565 120.400 0.431 0.000 2.433 157 D HA 0.124 4.764 4.640 0.000 0.000 0.255 157 D C 0.935 177.516 176.300 0.469 0.000 1.226 157 D CA -0.345 53.901 54.000 0.410 0.000 1.015 157 D CB 0.542 41.519 40.800 0.295 0.000 1.091 157 D HN 0.406 nan 8.370 nan 0.000 0.527 158 S N -1.846 114.060 115.700 0.342 0.000 2.626 158 S HA -0.031 4.439 4.470 0.000 0.000 0.245 158 S C 1.253 176.081 174.600 0.380 0.000 0.973 158 S CA 0.362 58.761 58.200 0.331 0.000 0.959 158 S CB -0.762 62.540 63.200 0.170 0.000 0.762 158 S HN 0.671 nan 8.310 nan 0.000 0.539 159 A N -0.092 122.937 122.820 0.348 0.000 2.508 159 A HA 0.688 5.008 4.320 0.000 0.000 0.250 159 A C 1.393 179.099 177.584 0.202 0.000 1.208 159 A CA 0.164 52.346 52.037 0.242 0.000 0.960 159 A CB -0.241 18.860 19.000 0.169 0.000 1.099 159 A HN 1.466 nan 8.150 nan 0.000 0.542 160 G N 0.210 109.186 108.800 0.293 0.000 2.160 160 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 160 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 160 G C 0.062 175.141 174.900 0.298 0.000 1.022 160 G CA 0.222 45.410 45.100 0.148 0.000 0.741 160 G HN 0.613 nan 8.290 nan 0.000 0.508 161 R N -0.662 120.022 120.500 0.307 0.000 2.349 161 R HA 0.563 4.903 4.340 0.000 0.000 0.299 161 R C 0.339 176.714 176.300 0.125 0.000 1.027 161 R CA -1.011 55.216 56.100 0.212 0.000 0.958 161 R CB 1.317 31.686 30.300 0.116 0.000 1.047 161 R HN 0.241 nan 8.270 nan 0.000 0.468 162 I N 2.891 123.439 120.570 -0.037 0.000 2.517 162 I HA -0.017 4.153 4.170 0.000 0.000 0.285 162 I C 0.461 176.375 176.117 -0.338 0.000 1.106 162 I CA 0.449 61.506 61.300 -0.405 0.000 1.402 162 I CB 0.378 38.175 38.000 -0.338 0.000 1.399 162 I HN 0.556 nan 8.210 nan 0.000 0.535 163 R N 6.247 126.441 120.500 -0.509 0.000 2.509 163 R HA 0.333 4.673 4.340 0.000 0.000 0.297 163 R C -0.215 175.704 176.300 -0.634 0.000 0.951 163 R CA -0.153 55.528 56.100 -0.699 0.000 1.103 163 R CB 0.040 29.468 30.300 -1.454 0.000 1.283 163 R HN 0.624 nan 8.270 nan 0.000 0.534 164 K N -0.556 119.609 120.400 -0.392 0.000 2.636 164 K HA 0.358 4.678 4.320 0.000 0.000 0.268 164 K C -0.933 175.649 176.600 -0.030 0.000 0.958 164 K CA 0.357 56.553 56.287 -0.152 0.000 0.875 164 K CB 1.264 33.720 32.500 -0.073 0.000 1.382 164 K HN 0.168 nan 8.250 nan 0.000 0.405 165 G N 2.855 111.649 108.800 -0.009 0.000 2.342 165 G HA2 -0.074 3.886 3.960 0.000 0.000 0.220 165 G HA3 -0.074 3.886 3.960 0.000 0.000 0.220 165 G C -2.610 172.212 174.900 -0.130 0.000 1.243 165 G CA -0.266 44.821 45.100 -0.022 0.000 1.083 165 G HN 0.437 nan 8.290 nan 0.000 0.500 166 P HA 0.478 nan 4.420 nan 0.000 0.259 166 P C 0.761 177.867 177.300 -0.323 0.000 1.233 166 P CA 0.972 63.838 63.100 -0.390 0.000 0.827 166 P CB 0.564 31.793 31.700 -0.785 0.000 1.154 167 A N 2.649 125.334 122.820 -0.225 0.000 2.546 167 A HA 0.168 4.488 4.320 0.000 0.000 0.243 167 A C -1.098 176.457 177.584 -0.049 0.000 1.063 167 A CA -0.367 51.650 52.037 -0.034 0.000 0.757 167 A CB -0.224 18.770 19.000 -0.010 0.000 0.991 167 A HN 0.126 nan 8.150 nan 0.000 0.503 168 P HA 0.107 nan 4.420 nan 0.000 0.245 168 P C 0.155 177.456 177.300 0.003 0.000 1.199 168 P CA 0.723 63.820 63.100 -0.005 0.000 0.807 168 P CB 0.616 32.324 31.700 0.013 0.000 1.002 169 E N -0.480 119.742 120.200 0.037 0.000 2.431 169 E HA 0.340 4.690 4.350 0.000 0.000 0.268 169 E C -0.516 176.159 176.600 0.125 0.000 0.953 169 E CA -0.989 55.444 56.400 0.055 0.000 0.810 169 E CB 0.811 30.539 29.700 0.047 0.000 1.369 169 E HN -0.104 nan 8.360 nan 0.000 0.440 170 N N 0.795 119.568 118.700 0.121 0.000 2.524 170 N HA 0.246 4.986 4.740 0.000 0.000 0.283 170 N C -0.406 175.186 175.510 0.136 0.000 1.142 170 N CA -0.306 52.855 53.050 0.185 0.000 0.984 170 N CB 0.544 39.103 38.487 0.120 0.000 1.155 170 N HN 0.332 nan 8.380 nan 0.000 0.467 171 L N 2.187 123.460 121.223 0.083 0.000 2.640 171 L HA 0.022 4.362 4.340 0.000 0.000 0.280 171 L C -1.864 175.006 176.870 0.001 0.000 1.229 171 L CA -0.921 53.868 54.840 -0.084 0.000 0.919 171 L CB -0.429 41.435 42.059 -0.325 0.000 1.168 171 L HN 0.220 nan 8.230 nan 0.000 0.496 172 P HA 0.196 nan 4.420 nan 0.000 0.272 172 P C -0.541 176.876 177.300 0.194 0.000 1.223 172 P CA -0.001 63.193 63.100 0.156 0.000 0.784 172 P CB 0.722 32.539 31.700 0.194 0.000 0.923 173 I N 3.711 124.358 120.570 0.127 0.000 2.404 173 I HA 0.391 4.561 4.170 0.000 0.000 0.293 173 I C -2.052 174.093 176.117 0.046 0.000 0.992 173 I CA -2.445 58.865 61.300 0.017 0.000 1.149 173 I CB 2.241 40.243 38.000 0.003 0.000 1.315 173 I HN 0.218 nan 8.210 nan 0.000 0.446 174 P HA 0.309 nan 4.420 nan 0.000 0.284 174 P C -0.812 176.445 177.300 -0.072 0.000 1.287 174 P CA -0.767 62.319 63.100 -0.024 0.000 0.824 174 P CB 1.138 32.663 31.700 -0.291 0.000 1.180 175 L N 0.299 121.507 121.223 -0.026 0.000 2.638 175 L HA 0.322 4.662 4.340 0.000 0.000 0.273 175 L C 0.718 177.498 176.870 -0.150 0.000 1.147 175 L CA 0.244 55.050 54.840 -0.056 0.000 0.941 175 L CB -0.910 41.135 42.059 -0.023 0.000 1.251 175 L HN 0.412 nan 8.230 nan 0.000 0.479 176 A N 5.513 128.247 122.820 -0.143 0.000 2.422 176 A HA 0.836 5.156 4.320 0.000 0.000 0.302 176 A C -0.783 176.735 177.584 -0.110 0.000 1.041 176 A CA -0.733 51.187 52.037 -0.195 0.000 0.708 176 A CB 1.670 20.536 19.000 -0.223 0.000 1.257 176 A HN 0.691 nan 8.150 nan 0.000 0.414 177 K N 0.949 121.273 120.400 -0.128 0.000 2.562 177 K HA 0.620 4.940 4.320 0.000 0.000 0.267 177 K C -1.758 174.820 176.600 -0.036 0.000 0.938 177 K CA -0.726 55.550 56.287 -0.018 0.000 0.840 177 K CB 1.051 33.546 32.500 -0.008 0.000 1.390 177 K HN 0.248 nan 8.250 nan 0.000 0.428 178 F N 2.587 122.469 119.950 -0.112 0.000 2.506 178 F HA 0.144 4.671 4.527 0.000 0.000 0.371 178 F C 1.269 177.029 175.800 -0.066 0.000 1.078 178 F CA -0.619 57.308 58.000 -0.121 0.000 1.195 178 F CB 0.570 39.493 39.000 -0.128 0.000 1.099 178 F HN 0.510 nan 8.300 nan 0.000 0.548 179 I N 2.146 122.733 120.570 0.027 0.000 3.419 179 I HA 0.003 4.173 4.170 0.000 0.000 0.286 179 I C 0.133 176.293 176.117 0.072 0.000 1.268 179 I CA 0.849 62.187 61.300 0.063 0.000 1.414 179 I CB -1.477 36.584 38.000 0.103 0.000 1.074 179 I HN 0.674 nan 8.210 nan 0.000 0.457 180 D N -2.866 117.595 120.400 0.101 0.000 2.890 180 D HA -0.058 4.582 4.640 0.000 0.000 0.306 180 D C 0.598 176.994 176.300 0.160 0.000 1.280 180 D CA -0.491 53.569 54.000 0.099 0.000 0.742 180 D CB 0.791 41.617 40.800 0.043 0.000 1.266 180 D HN -0.229 nan 8.370 nan 0.000 0.433 181 E N -0.529 119.736 120.200 0.108 0.000 2.245 181 E HA -0.253 4.097 4.350 0.000 0.000 0.217 181 E C 0.591 177.287 176.600 0.161 0.000 1.069 181 E CA 2.664 59.130 56.400 0.110 0.000 0.877 181 E CB -0.171 29.567 29.700 0.063 0.000 0.757 181 E HN 0.505 nan 8.360 nan 0.000 0.464 182 T N -0.804 113.808 114.554 0.096 0.000 4.003 182 T HA 0.319 4.669 4.350 0.000 0.000 0.239 182 T C -1.337 173.290 174.700 -0.122 0.000 0.992 182 T CA 0.001 62.117 62.100 0.028 0.000 1.317 182 T CB -0.074 68.813 68.868 0.030 0.000 0.940 182 T HN 0.017 nan 8.240 nan 0.000 0.593 183 T N 2.533 116.946 114.554 -0.234 0.000 3.798 183 T HA 0.393 4.743 4.350 0.000 0.000 0.339 183 T C -0.608 173.822 174.700 -0.450 0.000 0.967 183 T CA -0.477 61.449 62.100 -0.290 0.000 1.046 183 T CB 0.686 69.489 68.868 -0.108 0.000 1.092 183 T HN 0.360 nan 8.240 nan 0.000 0.465 184 I N 2.786 122.985 120.570 -0.619 0.000 2.396 184 I HA 0.390 4.560 4.170 0.000 0.000 0.292 184 I C 0.541 176.427 176.117 -0.385 0.000 0.999 184 I CA -0.683 60.232 61.300 -0.642 0.000 1.310 184 I CB 1.416 38.954 38.000 -0.769 0.000 1.404 184 I HN 0.476 nan 8.210 nan 0.000 0.496 185 Q N 6.873 126.452 119.800 -0.368 0.000 2.400 185 Q HA 0.444 4.784 4.340 0.000 0.000 0.255 185 Q C -0.960 174.712 176.000 -0.546 0.000 1.008 185 Q CA -0.532 54.941 55.803 -0.550 0.000 0.841 185 Q CB 1.058 29.464 28.738 -0.554 0.000 1.220 185 Q HN 0.658 nan 8.270 nan 0.000 0.474 186 L N 2.315 123.153 121.223 -0.642 0.000 2.671 186 L HA 0.525 4.865 4.340 0.000 0.000 0.188 186 L C 1.046 177.539 176.870 -0.628 0.000 1.165 186 L CA 0.349 54.771 54.840 -0.695 0.000 0.926 186 L CB -0.190 41.267 42.059 -1.002 0.000 1.664 186 L HN 0.984 nan 8.230 nan 0.000 0.512 187 G N 0.000 108.431 108.800 -0.616 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 187 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925