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 3mfe_1_S DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGSXXXXXX XXXXXXVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALLV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.306 176.300 0.010 0.000 1.140 9 M CA 0.000 55.301 55.300 0.002 0.000 0.988 9 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 10 E N 1.735 121.945 120.200 0.018 0.000 2.085 10 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 10 E C 1.813 178.431 176.600 0.030 0.000 0.994 10 E CA 2.351 58.769 56.400 0.030 0.000 0.801 10 E CB 0.101 29.818 29.700 0.029 0.000 0.743 10 E HN 0.758 nan 8.360 nan 0.000 0.453 11 Q N -0.259 119.552 119.800 0.019 0.000 2.084 11 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 11 Q C 2.113 178.118 176.000 0.008 0.000 0.978 11 Q CA 1.617 57.430 55.803 0.016 0.000 0.844 11 Q CB -0.153 28.591 28.738 0.010 0.000 0.898 11 Q HN 0.402 nan 8.270 nan 0.000 0.426 12 A N 0.230 123.047 122.820 -0.005 0.000 1.902 12 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 12 A C 1.972 179.532 177.584 -0.039 0.000 1.181 12 A CA 1.276 53.297 52.037 -0.027 0.000 0.623 12 A CB -0.376 18.600 19.000 -0.039 0.000 0.818 12 A HN 0.266 nan 8.150 nan 0.000 0.443 13 M N -0.677 118.913 119.600 -0.017 0.000 2.117 13 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 13 M C 2.139 178.493 176.300 0.090 0.000 1.065 13 M CA 1.292 56.597 55.300 0.007 0.000 1.114 13 M CB -1.176 31.476 32.600 0.087 0.000 1.361 13 M HN 0.296 nan 8.290 nan 0.000 0.408 14 R N 0.443 120.992 120.500 0.082 0.000 2.096 14 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 14 R C 2.024 178.366 176.300 0.071 0.000 1.127 14 R CA 1.121 57.278 56.100 0.095 0.000 0.968 14 R CB -0.694 29.644 30.300 0.065 0.000 0.861 14 R HN 0.572 nan 8.270 nan 0.000 0.440 15 E N 0.188 120.406 120.200 0.031 0.000 2.077 15 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 15 E C 2.161 178.762 176.600 0.003 0.000 0.989 15 E CA 0.950 57.356 56.400 0.010 0.000 0.800 15 E CB -0.071 29.624 29.700 -0.009 0.000 0.746 15 E HN 0.284 nan 8.360 nan 0.000 0.452 16 R N 0.420 120.909 120.500 -0.019 0.000 2.096 16 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 16 R C 2.618 178.964 176.300 0.077 0.000 1.127 16 R CA 1.287 57.358 56.100 -0.047 0.000 0.968 16 R CB -0.341 29.799 30.300 -0.267 0.000 0.861 16 R HN 0.019 nan 8.270 nan 0.000 0.440 17 S N 0.725 116.551 115.700 0.209 0.000 2.368 17 S HA -0.211 4.258 4.470 -0.000 0.000 0.225 17 S C 1.936 176.536 174.600 0.001 0.000 1.030 17 S CA 1.449 59.802 58.200 0.255 0.000 0.999 17 S CB -0.047 63.377 63.200 0.374 0.000 0.844 17 S HN 0.374 nan 8.310 nan 0.000 0.459 18 E N -0.127 120.088 120.200 0.026 0.000 2.077 18 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 18 E C 2.124 178.694 176.600 -0.050 0.000 0.989 18 E CA 1.305 57.701 56.400 -0.007 0.000 0.800 18 E CB -0.257 29.450 29.700 0.011 0.000 0.746 18 E HN 0.517 nan 8.360 nan 0.000 0.452 19 L N 0.653 121.847 121.223 -0.048 0.000 2.046 19 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 19 L C 2.280 179.087 176.870 -0.105 0.000 1.077 19 L CA 2.092 56.899 54.840 -0.055 0.000 0.747 19 L CB -0.490 41.548 42.059 -0.034 0.000 0.896 19 L HN 0.160 nan 8.230 nan 0.000 0.432 20 A N -0.557 122.140 122.820 -0.205 0.000 1.902 20 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 20 A C 2.427 179.800 177.584 -0.352 0.000 1.181 20 A CA 1.772 53.595 52.037 -0.357 0.000 0.623 20 A CB -0.566 17.947 19.000 -0.812 0.000 0.818 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 R N -0.316 119.970 120.500 -0.356 0.000 2.081 21 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 21 R C 2.215 178.479 176.300 -0.060 0.000 1.131 21 R CA 1.669 57.681 56.100 -0.147 0.000 0.960 21 R CB -0.258 30.014 30.300 -0.047 0.000 0.856 21 R HN 0.521 nan 8.270 nan 0.000 0.436 22 K N -0.519 119.847 120.400 -0.056 0.000 2.057 22 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 22 K C 2.158 178.750 176.600 -0.014 0.000 1.049 22 K CA 1.353 57.626 56.287 -0.023 0.000 0.931 22 K CB -0.265 32.224 32.500 -0.018 0.000 0.714 22 K HN 0.271 nan 8.250 nan 0.000 0.440 23 G N 1.499 110.284 108.800 -0.025 0.000 2.418 23 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 23 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 23 G C 1.512 176.423 174.900 0.018 0.000 1.158 23 G CA 0.650 45.748 45.100 -0.002 0.000 0.771 23 G HN 0.140 nan 8.290 nan 0.000 0.545 24 I N 1.289 121.866 120.570 0.012 0.000 2.286 24 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 24 I C 3.240 179.381 176.117 0.039 0.000 1.115 24 I CA 0.884 62.208 61.300 0.041 0.000 1.392 24 I CB -0.112 37.922 38.000 0.056 0.000 1.065 24 I HN 0.250 nan 8.210 nan 0.000 0.418 25 A N 0.449 123.286 122.820 0.027 0.000 1.972 25 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 25 A C 2.403 180.003 177.584 0.027 0.000 1.169 25 A CA 1.443 53.496 52.037 0.027 0.000 0.635 25 A CB -0.567 18.446 19.000 0.021 0.000 0.810 25 A HN 0.339 nan 8.150 nan 0.000 0.446 26 R N -0.483 120.032 120.500 0.025 0.000 2.189 26 R HA 0.148 4.487 4.340 -0.000 0.000 0.218 26 R C 0.978 177.300 176.300 0.036 0.000 1.074 26 R CA 0.624 56.739 56.100 0.026 0.000 0.991 26 R CB -0.267 30.045 30.300 0.021 0.000 0.883 26 R HN 0.500 nan 8.270 nan 0.000 0.457 27 A N 1.303 124.152 122.820 0.049 0.000 2.313 27 A HA 0.246 4.566 4.320 -0.000 0.000 0.261 27 A C -0.387 177.232 177.584 0.057 0.000 1.090 27 A CA -0.449 51.628 52.037 0.067 0.000 0.807 27 A CB 0.431 19.489 19.000 0.096 0.000 1.055 27 A HN 0.074 nan 8.150 nan 0.000 0.492 28 K N 0.785 121.225 120.400 0.066 0.000 2.219 28 K HA 0.283 4.603 4.320 -0.000 0.000 0.258 28 K C 0.112 176.736 176.600 0.041 0.000 1.008 28 K CA 0.115 56.433 56.287 0.052 0.000 0.928 28 K CB 0.669 33.205 32.500 0.059 0.000 0.983 28 K HN 0.626 nan 8.250 nan 0.000 0.484 29 S N 0.464 116.182 115.700 0.031 0.000 2.586 29 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 29 S C -0.191 174.420 174.600 0.019 0.000 1.281 29 S CA -0.866 57.347 58.200 0.023 0.000 1.035 29 S CB 1.140 64.353 63.200 0.023 0.000 0.962 29 S HN 0.280 nan 8.310 nan 0.000 0.512 30 V N 2.377 122.298 119.914 0.012 0.000 2.789 30 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 30 V C -0.687 175.434 176.094 0.046 0.000 1.073 30 V CA -0.703 61.608 62.300 0.019 0.000 0.921 30 V CB 1.979 33.784 31.823 -0.029 0.000 1.009 30 V HN 0.641 nan 8.190 nan 0.000 0.426 31 V N 2.261 122.222 119.914 0.079 0.000 2.709 31 V HA 0.913 5.032 4.120 -0.000 0.000 0.308 31 V C -0.128 176.050 176.094 0.139 0.000 1.062 31 V CA -0.430 61.925 62.300 0.092 0.000 0.901 31 V CB 2.039 33.895 31.823 0.054 0.000 1.003 31 V HN 1.114 nan 8.190 nan 0.000 0.425 32 A N 5.894 128.790 122.820 0.126 0.000 2.353 32 A HA 0.960 5.280 4.320 -0.000 0.000 0.299 32 A C -1.036 176.566 177.584 0.030 0.000 1.089 32 A CA -0.482 51.591 52.037 0.061 0.000 0.736 32 A CB 1.257 20.330 19.000 0.122 0.000 1.195 32 A HN 1.204 nan 8.150 nan 0.000 0.447 33 L N 0.234 121.453 121.223 -0.007 0.000 2.445 33 L HA 0.992 5.332 4.340 -0.000 0.000 0.262 33 L C -0.150 176.809 176.870 0.148 0.000 0.974 33 L CA -1.019 53.881 54.840 0.100 0.000 0.822 33 L CB 2.020 44.192 42.059 0.189 0.000 1.339 33 L HN 0.748 nan 8.230 nan 0.000 0.409 34 A N 2.152 125.104 122.820 0.220 0.000 2.363 34 A HA 0.665 4.985 4.320 -0.000 0.000 0.270 34 A C -0.751 177.069 177.584 0.394 0.000 1.121 34 A CA -0.101 52.083 52.037 0.244 0.000 0.800 34 A CB 0.105 19.221 19.000 0.193 0.000 1.052 34 A HN 0.940 nan 8.150 nan 0.000 0.493 35 Y N -1.085 119.267 120.300 0.087 0.000 3.048 35 Y HA 0.696 5.246 4.550 -0.000 0.000 0.305 35 Y C 1.204 177.117 175.900 0.021 0.000 1.538 35 Y CA -0.310 57.815 58.100 0.043 0.000 1.082 35 Y CB 0.634 39.101 38.460 0.011 0.000 1.388 35 Y HN 0.596 nan 8.280 nan 0.000 0.557 36 A N 0.611 123.390 122.820 -0.068 0.000 1.873 36 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 36 A C 1.895 179.237 177.584 -0.404 0.000 1.186 36 A CA 1.727 53.666 52.037 -0.163 0.000 0.616 36 A CB -1.692 17.312 19.000 0.006 0.000 0.823 36 A HN 1.123 nan 8.150 nan 0.000 0.442 37 G N -2.189 106.122 108.800 -0.815 0.000 3.088 37 G HA2 0.446 4.406 3.960 -0.000 0.000 0.212 37 G HA3 0.446 4.406 3.960 -0.000 0.000 0.212 37 G C 0.725 175.201 174.900 -0.708 0.000 1.173 37 G CA 0.800 45.528 45.100 -0.619 0.000 0.779 37 G HN 1.435 nan 8.290 nan 0.000 0.540 38 G N -1.365 106.864 108.800 -0.952 0.000 2.174 38 G HA2 0.150 4.110 3.960 -0.000 0.000 0.070 38 G HA3 0.150 4.110 3.960 -0.000 0.000 0.070 38 G C -1.330 173.408 174.900 -0.270 0.000 1.120 38 G CA 0.038 44.870 45.100 -0.447 0.000 1.194 38 G HN 0.623 nan 8.290 nan 0.000 0.435 39 V N 0.852 120.751 119.914 -0.025 0.000 2.735 39 V HA 0.779 4.899 4.120 -0.000 0.000 0.310 39 V C -0.836 175.282 176.094 0.041 0.000 1.061 39 V CA -0.555 61.744 62.300 -0.002 0.000 0.913 39 V CB 1.698 33.390 31.823 -0.218 0.000 1.005 39 V HN 1.055 nan 8.190 nan 0.000 0.428 40 L N 4.155 125.347 121.223 -0.052 0.000 2.346 40 L HA 0.766 5.106 4.340 -0.000 0.000 0.276 40 L C -1.558 175.165 176.870 -0.245 0.000 1.006 40 L CA 0.093 54.863 54.840 -0.116 0.000 0.817 40 L CB 1.576 43.542 42.059 -0.155 0.000 1.272 40 L HN 0.459 nan 8.230 nan 0.000 0.421 41 F N 4.632 124.623 119.950 0.069 0.000 2.477 41 F HA 0.667 5.194 4.527 0.000 0.000 0.335 41 F C -0.442 175.379 175.800 0.035 0.000 1.130 41 F CA -0.743 57.297 58.000 0.067 0.000 0.948 41 F CB 2.089 41.156 39.000 0.113 0.000 1.154 41 F HN 0.129 nan 8.300 nan 0.000 0.439 42 V N 3.001 123.040 119.914 0.207 0.000 2.483 42 V HA 0.868 4.988 4.120 -0.000 0.000 0.297 42 V C -0.478 175.674 176.094 0.097 0.000 1.027 42 V CA -0.831 61.538 62.300 0.114 0.000 0.855 42 V CB 1.404 33.258 31.823 0.053 0.000 0.995 42 V HN 0.881 nan 8.190 nan 0.000 0.424 43 A N 3.113 125.981 122.820 0.080 0.000 2.386 43 A HA 0.756 5.076 4.320 -0.000 0.000 0.311 43 A C -0.455 177.158 177.584 0.049 0.000 1.068 43 A CA -0.665 51.406 52.037 0.056 0.000 0.743 43 A CB 1.448 20.475 19.000 0.045 0.000 1.258 43 A HN 0.834 nan 8.150 nan 0.000 0.429 44 E N 1.762 121.986 120.200 0.041 0.000 2.003 44 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 44 E C -0.854 175.775 176.600 0.048 0.000 1.132 44 E CA -0.145 56.277 56.400 0.038 0.000 0.888 44 E CB 0.206 29.925 29.700 0.031 0.000 1.056 44 E HN 0.502 nan 8.360 nan 0.000 0.399 45 N N 6.047 124.775 118.700 0.048 0.000 2.549 45 N HA 0.196 4.936 4.740 -0.000 0.000 0.290 45 N C -2.355 173.176 175.510 0.036 0.000 1.122 45 N CA -1.887 51.195 53.050 0.054 0.000 0.885 45 N CB 1.824 40.357 38.487 0.077 0.000 1.455 45 N HN 0.204 nan 8.380 nan 0.000 0.521 46 P HA -0.006 nan 4.420 nan 0.000 0.221 46 P C 0.463 177.764 177.300 0.003 0.000 1.155 46 P CA 0.328 63.435 63.100 0.011 0.000 0.812 46 P CB 0.299 32.003 31.700 0.005 0.000 0.801 47 S N 0.489 116.184 115.700 -0.007 0.000 2.537 47 S HA 0.027 4.497 4.470 -0.000 0.000 0.286 47 S C 1.650 176.244 174.600 -0.010 0.000 1.299 47 S CA -0.445 57.739 58.200 -0.027 0.000 1.067 47 S CB 0.345 63.501 63.200 -0.073 0.000 0.864 47 S HN 0.097 nan 8.310 nan 0.000 0.494 48 R N 2.980 123.473 120.500 -0.011 0.000 2.073 48 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 48 R C 1.816 178.121 176.300 0.008 0.000 1.120 48 R CA 1.627 57.729 56.100 0.003 0.000 0.967 48 R CB -0.713 29.587 30.300 0.001 0.000 0.862 48 R HN 0.649 nan 8.270 nan 0.000 0.436 49 S N 0.557 116.249 115.700 -0.014 0.000 2.556 49 S HA 0.270 4.740 4.470 -0.000 0.000 0.216 49 S C 0.615 175.202 174.600 -0.021 0.000 0.970 49 S CA -0.476 57.718 58.200 -0.009 0.000 0.912 49 S CB 0.099 63.288 63.200 -0.019 0.000 0.790 49 S HN 0.107 nan 8.310 nan 0.000 0.504 50 L N 1.935 123.117 121.223 -0.069 0.000 2.296 50 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 50 L C -0.485 176.442 176.870 0.095 0.000 1.023 50 L CA -0.519 54.240 54.840 -0.135 0.000 0.812 50 L CB 1.455 43.206 42.059 -0.515 0.000 1.223 50 L HN 0.086 nan 8.230 nan 0.000 0.421 51 Q N 2.029 122.015 119.800 0.309 0.000 2.316 51 Q HA 0.316 4.656 4.340 -0.000 0.000 0.264 51 Q C -0.097 176.187 176.000 0.473 0.000 0.987 51 Q CA -0.535 55.464 55.803 0.326 0.000 0.852 51 Q CB 2.652 31.534 28.738 0.240 0.000 1.287 51 Q HN 0.416 nan 8.270 nan 0.000 0.448 52 K N 1.367 121.959 120.400 0.319 0.000 2.367 52 K HA 0.266 4.586 4.320 -0.000 0.000 0.194 52 K C -0.085 176.521 176.600 0.009 0.000 1.027 52 K CA 0.431 56.816 56.287 0.163 0.000 1.075 52 K CB 0.600 33.125 32.500 0.041 0.000 0.845 52 K HN 0.455 nan 8.250 nan 0.000 0.529 53 I N -0.099 120.526 120.570 0.091 0.000 2.608 53 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 53 I C -0.511 175.663 176.117 0.095 0.000 1.049 53 I CA -0.736 60.569 61.300 0.009 0.000 1.063 53 I CB 2.210 40.217 38.000 0.012 0.000 1.248 53 I HN -0.153 nan 8.210 nan 0.000 0.424 54 S N 3.570 119.234 115.700 -0.059 0.000 2.587 54 S HA 0.282 4.752 4.470 -0.000 0.000 0.269 54 S C -1.510 172.589 174.600 -0.836 0.000 1.154 54 S CA -0.753 57.214 58.200 -0.390 0.000 0.824 54 S CB 1.718 64.813 63.200 -0.174 0.000 1.118 54 S HN 0.678 nan 8.310 nan 0.000 0.462 55 E N 1.574 121.066 120.200 -1.179 0.000 2.313 55 E HA 0.399 4.749 4.350 -0.000 0.000 0.276 55 E C 0.195 176.630 176.600 -0.276 0.000 1.031 55 E CA -0.329 55.587 56.400 -0.806 0.000 0.857 55 E CB 0.673 30.003 29.700 -0.617 0.000 1.040 55 E HN 0.636 nan 8.360 nan 0.000 0.408 56 L N 3.779 124.966 121.223 -0.061 0.000 2.349 56 L HA 0.248 4.587 4.340 -0.000 0.000 0.200 56 L C 0.105 177.098 176.870 0.205 0.000 1.064 56 L CA 0.105 54.982 54.840 0.062 0.000 0.821 56 L CB 0.335 42.482 42.059 0.146 0.000 1.027 56 L HN 0.583 nan 8.230 nan 0.000 0.476 57 Y N -0.897 119.423 120.300 0.034 0.000 2.840 57 Y HA 0.143 4.692 4.550 -0.000 0.000 0.324 57 Y C 0.324 176.269 175.900 0.075 0.000 1.378 57 Y CA -1.151 56.982 58.100 0.055 0.000 1.077 57 Y CB 0.800 39.303 38.460 0.072 0.000 1.361 57 Y HN -0.102 nan 8.280 nan 0.000 0.459 58 D N 0.028 120.354 120.400 -0.124 0.000 2.123 58 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 58 D C 1.202 177.543 176.300 0.069 0.000 0.992 58 D CA 1.513 55.485 54.000 -0.048 0.000 0.833 58 D CB 0.214 40.968 40.800 -0.076 0.000 0.954 58 D HN 0.312 nan 8.370 nan 0.000 0.455 59 R N 0.177 120.735 120.500 0.098 0.000 2.397 59 R HA 0.214 4.554 4.340 -0.000 0.000 0.241 59 R C -0.205 176.187 176.300 0.153 0.000 0.914 59 R CA -0.009 56.121 56.100 0.050 0.000 1.071 59 R CB 1.215 31.411 30.300 -0.173 0.000 1.116 59 R HN 0.043 nan 8.270 nan 0.000 0.524 60 V N 0.081 120.130 119.914 0.224 0.000 2.495 60 V HA 0.689 4.809 4.120 -0.000 0.000 0.298 60 V C 0.479 176.745 176.094 0.287 0.000 1.031 60 V CA -0.953 61.504 62.300 0.261 0.000 0.871 60 V CB 1.850 33.824 31.823 0.251 0.000 0.988 60 V HN 0.220 nan 8.190 nan 0.000 0.432 61 G N 2.171 111.195 108.800 0.373 0.000 2.600 61 G HA2 0.779 4.739 3.960 -0.000 0.000 0.303 61 G HA3 0.779 4.739 3.960 -0.000 0.000 0.303 61 G C -1.877 173.209 174.900 0.310 0.000 1.253 61 G CA -0.590 44.730 45.100 0.367 0.000 0.974 61 G HN 0.541 nan 8.290 nan 0.000 0.483 62 F N 0.251 120.096 119.950 -0.174 0.000 2.565 62 F HA 0.765 5.292 4.527 0.000 0.000 0.313 62 F C -0.343 175.167 175.800 -0.484 0.000 1.091 62 F CA -0.685 57.187 58.000 -0.213 0.000 0.915 62 F CB 2.295 41.213 39.000 -0.136 0.000 1.208 62 F HN 0.797 nan 8.300 nan 0.000 0.453 63 A N 3.587 125.843 122.820 -0.939 0.000 2.520 63 A HA 0.958 5.277 4.320 -0.000 0.000 0.298 63 A C -1.834 175.133 177.584 -1.029 0.000 1.051 63 A CA -0.098 51.468 52.037 -0.784 0.000 0.690 63 A CB 1.298 20.035 19.000 -0.438 0.000 1.281 63 A HN 1.625 nan 8.150 nan 0.000 0.402 64 A N 0.305 122.585 122.820 -0.900 0.000 2.566 64 A HA 1.026 5.346 4.320 -0.000 0.000 0.292 64 A C -0.471 176.620 177.584 -0.821 0.000 1.112 64 A CA -0.074 51.386 52.037 -0.960 0.000 0.707 64 A CB 1.467 19.725 19.000 -1.237 0.000 1.302 64 A HN 2.603 nan 8.150 nan 0.000 0.409 65 A N -0.347 122.156 122.820 -0.530 0.000 2.449 65 A HA 1.004 5.324 4.320 -0.000 0.000 0.302 65 A C 0.263 177.877 177.584 0.049 0.000 1.048 65 A CA 0.283 52.199 52.037 -0.201 0.000 0.708 65 A CB 1.205 20.151 19.000 -0.090 0.000 1.274 65 A HN 2.869 nan 8.150 nan 0.000 0.410 66 G N 0.590 109.550 108.800 0.268 0.000 2.236 66 G HA2 0.151 4.111 3.960 -0.000 0.000 0.231 66 G HA3 0.151 4.111 3.960 -0.000 0.000 0.231 66 G C -0.570 174.539 174.900 0.349 0.000 1.334 66 G CA -0.288 44.989 45.100 0.295 0.000 1.137 66 G HN 0.895 nan 8.290 nan 0.000 0.482 67 K N 0.532 121.031 120.400 0.164 0.000 2.349 67 K HA 0.468 4.788 4.320 -0.000 0.000 0.289 67 K C 1.241 177.630 176.600 -0.352 0.000 1.064 67 K CA -0.301 55.970 56.287 -0.027 0.000 0.947 67 K CB 0.207 32.662 32.500 -0.076 0.000 1.007 67 K HN 0.425 nan 8.250 nan 0.000 0.478 68 F N 5.034 124.609 119.950 -0.624 0.000 2.043 68 F HA -0.372 4.155 4.527 -0.000 0.000 0.297 68 F C 1.583 176.868 175.800 -0.859 0.000 1.118 68 F CA 2.734 60.053 58.000 -1.134 0.000 1.202 68 F CB -0.388 38.285 39.000 -0.545 0.000 0.965 68 F HN 0.841 nan 8.300 nan 0.000 0.482 69 N N -0.623 117.827 118.700 -0.417 0.000 2.258 69 N HA -0.212 4.528 4.740 -0.000 0.000 0.187 69 N C 1.426 176.655 175.510 -0.468 0.000 1.012 69 N CA 1.776 54.602 53.050 -0.374 0.000 0.870 69 N CB -0.599 37.799 38.487 -0.149 0.000 0.977 69 N HN 0.547 nan 8.380 nan 0.000 0.434 70 E N -0.267 119.600 120.200 -0.555 0.000 2.060 70 E HA -0.064 4.285 4.350 -0.000 0.000 0.189 70 E C 1.477 177.887 176.600 -0.318 0.000 0.974 70 E CA 1.022 57.020 56.400 -0.670 0.000 0.808 70 E CB -0.172 28.955 29.700 -0.955 0.000 0.768 70 E HN 0.652 nan 8.360 nan 0.000 0.453 71 F N 0.856 120.670 119.950 -0.226 0.000 2.367 71 F HA 0.095 4.622 4.527 0.000 0.000 0.298 71 F C 1.605 177.321 175.800 -0.141 0.000 1.094 71 F CA 0.790 58.746 58.000 -0.073 0.000 1.409 71 F CB -0.577 38.430 39.000 0.011 0.000 1.064 71 F HN -0.134 nan 8.300 nan 0.000 0.528 72 D N 0.494 120.653 120.400 -0.400 0.000 2.178 72 D HA -0.192 4.448 4.640 -0.000 0.000 0.202 72 D C 2.059 178.234 176.300 -0.208 0.000 0.974 72 D CA 1.135 54.887 54.000 -0.413 0.000 0.841 72 D CB -0.351 39.886 40.800 -0.938 0.000 0.953 72 D HN 0.213 nan 8.370 nan 0.000 0.478 73 N N -0.264 118.341 118.700 -0.158 0.000 2.120 73 N HA -0.127 4.612 4.740 -0.000 0.000 0.188 73 N C 1.548 177.095 175.510 0.061 0.000 1.024 73 N CA 0.595 53.629 53.050 -0.026 0.000 0.852 73 N CB -0.052 38.460 38.487 0.041 0.000 1.003 73 N HN 0.196 nan 8.380 nan 0.000 0.424 74 L N 1.610 122.912 121.223 0.132 0.000 2.109 74 L HA -0.007 4.332 4.340 -0.000 0.000 0.207 74 L C 2.497 179.454 176.870 0.145 0.000 1.086 74 L CA 1.116 56.103 54.840 0.245 0.000 0.760 74 L CB -0.928 41.309 42.059 0.298 0.000 0.910 74 L HN 0.133 nan 8.230 nan 0.000 0.437 75 R N -0.458 119.933 120.500 -0.182 0.000 2.073 75 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 75 R C 2.392 178.528 176.300 -0.272 0.000 1.134 75 R CA 1.377 57.096 56.100 -0.635 0.000 0.952 75 R CB -0.047 29.834 30.300 -0.697 0.000 0.850 75 R HN 0.256 nan 8.270 nan 0.000 0.433 76 R N -0.778 119.636 120.500 -0.144 0.000 2.081 76 R HA -0.068 4.271 4.340 -0.000 0.000 0.235 76 R C 2.345 178.630 176.300 -0.025 0.000 1.131 76 R CA 1.326 57.382 56.100 -0.074 0.000 0.960 76 R CB -0.444 29.826 30.300 -0.050 0.000 0.856 76 R HN 0.387 nan 8.270 nan 0.000 0.436 77 G N -0.063 108.744 108.800 0.011 0.000 2.422 77 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 77 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 77 G C 1.430 176.334 174.900 0.006 0.000 1.140 77 G CA 0.725 45.842 45.100 0.029 0.000 0.775 77 G HN 0.448 nan 8.290 nan 0.000 0.545 78 G N 0.945 109.735 108.800 -0.016 0.000 2.403 78 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G C 1.734 176.647 174.900 0.022 0.000 1.154 78 G CA 0.583 45.629 45.100 -0.090 0.000 0.784 78 G HN 0.425 nan 8.290 nan 0.000 0.538 79 I N 0.149 120.719 120.570 0.001 0.000 2.252 79 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 79 I C 2.823 178.968 176.117 0.046 0.000 1.102 79 I CA 1.300 62.616 61.300 0.027 0.000 1.385 79 I CB -0.095 37.894 38.000 -0.018 0.000 1.064 79 I HN 0.186 nan 8.210 nan 0.000 0.414 80 Q N 0.893 120.715 119.800 0.036 0.000 2.050 80 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 80 Q C 2.063 178.094 176.000 0.052 0.000 0.980 80 Q CA 2.026 57.850 55.803 0.035 0.000 0.840 80 Q CB -0.491 28.267 28.738 0.034 0.000 0.898 80 Q HN 0.463 nan 8.270 nan 0.000 0.424 81 F N 0.223 120.128 119.950 -0.075 0.000 2.051 81 F HA -0.129 4.398 4.527 -0.001 0.000 0.296 81 F C 1.990 177.729 175.800 -0.101 0.000 1.122 81 F CA 1.791 59.735 58.000 -0.094 0.000 1.201 81 F CB -0.863 38.045 39.000 -0.154 0.000 0.978 81 F HN 0.149 nan 8.300 nan 0.000 0.472 82 A N 0.164 122.959 122.820 -0.041 0.000 1.892 82 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 82 A C 1.986 179.398 177.584 -0.287 0.000 1.188 82 A CA 2.223 54.108 52.037 -0.255 0.000 0.631 82 A CB -1.197 17.739 19.000 -0.107 0.000 0.822 82 A HN 0.502 nan 8.150 nan 0.000 0.447 83 D N -0.949 119.446 120.400 -0.008 0.000 2.178 83 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 83 D C 1.969 178.288 176.300 0.032 0.000 0.980 83 D CA 1.708 55.778 54.000 0.117 0.000 0.842 83 D CB -0.514 40.353 40.800 0.112 0.000 0.948 83 D HN 0.430 nan 8.370 nan 0.000 0.472 84 T N 0.815 115.325 114.554 -0.073 0.000 2.812 84 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 84 T C 1.922 176.576 174.700 -0.077 0.000 1.042 84 T CA 0.559 62.621 62.100 -0.063 0.000 1.140 84 T CB 0.243 69.052 68.868 -0.098 0.000 0.870 84 T HN -0.008 nan 8.240 nan 0.000 0.445 85 R N 0.966 121.310 120.500 -0.260 0.000 2.081 85 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 85 R C 2.765 179.063 176.300 -0.004 0.000 1.131 85 R CA 1.420 57.407 56.100 -0.188 0.000 0.960 85 R CB -1.364 28.625 30.300 -0.519 0.000 0.856 85 R HN 0.488 nan 8.270 nan 0.000 0.436 86 G N -0.411 108.343 108.800 -0.077 0.000 2.418 86 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 86 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 86 G C 1.471 176.455 174.900 0.139 0.000 1.158 86 G CA 0.550 45.693 45.100 0.072 0.000 0.771 86 G HN 0.347 nan 8.290 nan 0.000 0.545 87 Y N 1.908 122.218 120.300 0.017 0.000 2.200 87 Y HA 0.077 4.627 4.550 -0.000 0.000 0.290 87 Y C 2.901 178.753 175.900 -0.079 0.000 1.137 87 Y CA 1.243 59.335 58.100 -0.013 0.000 1.163 87 Y CB -0.245 38.202 38.460 -0.022 0.000 0.988 87 Y HN 0.242 nan 8.280 nan 0.000 0.518 88 A N -1.176 121.587 122.820 -0.095 0.000 1.930 88 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 88 A C 1.186 178.375 177.584 -0.659 0.000 1.175 88 A CA 1.770 53.567 52.037 -0.400 0.000 0.627 88 A CB -0.708 18.030 19.000 -0.437 0.000 0.815 88 A HN 0.583 nan 8.150 nan 0.000 0.443 89 Y N -2.073 118.162 120.300 -0.108 0.000 2.954 89 Y HA 0.510 5.060 4.550 -0.000 0.000 0.144 89 Y C 0.287 176.141 175.900 -0.076 0.000 0.882 89 Y CA -0.193 57.853 58.100 -0.089 0.000 1.796 89 Y CB 0.183 38.598 38.460 -0.076 0.000 1.228 89 Y HN 0.202 nan 8.280 nan 0.000 0.369 90 D N -1.830 118.665 120.400 0.157 0.000 2.602 90 D HA 0.353 4.993 4.640 -0.000 0.000 0.236 90 D C 0.230 176.609 176.300 0.131 0.000 1.209 90 D CA -0.551 53.505 54.000 0.094 0.000 0.831 90 D CB 1.523 42.361 40.800 0.064 0.000 1.478 90 D HN 0.090 nan 8.370 nan 0.000 0.438 91 R N 0.416 121.025 120.500 0.182 0.000 2.096 91 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 91 R C 1.583 178.069 176.300 0.309 0.000 1.127 91 R CA 0.767 57.071 56.100 0.342 0.000 0.968 91 R CB -0.006 30.473 30.300 0.297 0.000 0.861 91 R HN 0.240 nan 8.270 nan 0.000 0.440 92 R N 0.735 121.339 120.500 0.173 0.000 2.357 92 R HA -0.056 4.284 4.340 -0.000 0.000 0.202 92 R C 0.351 176.706 176.300 0.091 0.000 1.047 92 R CA 0.683 56.844 56.100 0.102 0.000 1.034 92 R CB 0.130 30.391 30.300 -0.066 0.000 0.875 92 R HN 0.289 nan 8.270 nan 0.000 0.473 93 D N -0.107 120.339 120.400 0.077 0.000 2.363 93 D HA 0.050 4.690 4.640 -0.000 0.000 0.214 93 D C -0.297 175.982 176.300 -0.036 0.000 1.093 93 D CA 0.255 54.261 54.000 0.008 0.000 0.837 93 D CB 0.878 41.673 40.800 -0.009 0.000 0.948 93 D HN -0.096 nan 8.370 nan 0.000 0.507 94 V N 1.735 121.638 119.914 -0.018 0.000 2.370 94 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 94 V C 0.499 176.608 176.094 0.026 0.000 1.023 94 V CA -0.294 61.934 62.300 -0.120 0.000 0.857 94 V CB 1.535 33.059 31.823 -0.499 0.000 0.985 94 V HN 0.129 nan 8.190 nan 0.000 0.443 95 T N 1.201 115.772 114.554 0.028 0.000 2.916 95 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 95 T C 1.203 175.937 174.700 0.056 0.000 1.064 95 T CA 0.047 62.192 62.100 0.076 0.000 1.011 95 T CB 1.891 70.800 68.868 0.068 0.000 1.152 95 T HN 0.599 nan 8.240 nan 0.000 0.510 96 G N 0.189 109.051 108.800 0.103 0.000 2.422 96 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.218 96 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.218 96 G C 1.441 176.220 174.900 -0.202 0.000 1.146 96 G CA 0.505 45.661 45.100 0.095 0.000 0.769 96 G HN 0.804 nan 8.290 nan 0.000 0.547 97 R N 0.015 120.363 120.500 -0.255 0.000 2.096 97 R HA -0.077 4.262 4.340 -0.000 0.000 0.235 97 R C 2.544 178.636 176.300 -0.346 0.000 1.127 97 R CA 1.694 57.466 56.100 -0.547 0.000 0.968 97 R CB -0.282 29.921 30.300 -0.161 0.000 0.861 97 R HN 0.514 nan 8.270 nan 0.000 0.440 98 Q N 0.211 119.910 119.800 -0.168 0.000 2.083 98 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 98 Q C 2.175 178.079 176.000 -0.161 0.000 0.969 98 Q CA 1.003 56.741 55.803 -0.107 0.000 0.838 98 Q CB 0.088 28.826 28.738 -0.001 0.000 0.900 98 Q HN 0.366 nan 8.270 nan 0.000 0.436 99 L N 0.062 121.205 121.223 -0.133 0.000 2.109 99 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 99 L C 2.475 179.220 176.870 -0.208 0.000 1.086 99 L CA 0.972 55.693 54.840 -0.198 0.000 0.760 99 L CB -0.393 41.649 42.059 -0.029 0.000 0.910 99 L HN 0.249 nan 8.230 nan 0.000 0.437 100 A N -0.163 122.556 122.820 -0.169 0.000 1.902 100 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 100 A C 2.128 179.641 177.584 -0.119 0.000 1.181 100 A CA 1.927 53.902 52.037 -0.103 0.000 0.623 100 A CB -0.638 18.115 19.000 -0.412 0.000 0.818 100 A HN 0.435 nan 8.150 nan 0.000 0.443 101 N N 0.146 118.714 118.700 -0.220 0.000 2.120 101 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 101 N C 1.716 177.096 175.510 -0.216 0.000 1.024 101 N CA 1.580 54.518 53.050 -0.187 0.000 0.852 101 N CB -0.418 37.959 38.487 -0.185 0.000 1.003 101 N HN 0.187 nan 8.380 nan 0.000 0.424 102 V N 0.497 120.187 119.914 -0.372 0.000 2.407 102 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 102 V C 1.629 177.520 176.094 -0.337 0.000 1.055 102 V CA 1.413 63.400 62.300 -0.522 0.000 1.049 102 V CB -0.563 30.599 31.823 -1.101 0.000 0.662 102 V HN 0.275 nan 8.190 nan 0.000 0.455 103 Y N 0.398 120.584 120.300 -0.189 0.000 2.242 103 Y HA -0.104 4.445 4.550 -0.000 0.000 0.291 103 Y C 2.459 178.309 175.900 -0.084 0.000 1.137 103 Y CA 1.087 59.132 58.100 -0.093 0.000 1.181 103 Y CB -1.140 37.306 38.460 -0.024 0.000 0.989 103 Y HN 0.266 nan 8.280 nan 0.000 0.527 104 A N -0.309 122.539 122.820 0.048 0.000 1.902 104 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 104 A C 2.245 179.810 177.584 -0.032 0.000 1.181 104 A CA 1.827 53.858 52.037 -0.011 0.000 0.623 104 A CB -0.817 18.158 19.000 -0.043 0.000 0.818 104 A HN 0.523 nan 8.150 nan 0.000 0.443 105 Q N -0.666 119.101 119.800 -0.055 0.000 2.084 105 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 105 Q C 2.000 177.975 176.000 -0.041 0.000 0.978 105 Q CA 2.122 57.891 55.803 -0.057 0.000 0.844 105 Q CB -0.251 28.436 28.738 -0.085 0.000 0.898 105 Q HN 0.651 nan 8.270 nan 0.000 0.426 106 T N 1.346 115.877 114.554 -0.038 0.000 2.777 106 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 106 T C 1.712 176.403 174.700 -0.015 0.000 1.040 106 T CA 0.707 62.794 62.100 -0.022 0.000 1.141 106 T CB -0.107 68.767 68.868 0.009 0.000 0.868 106 T HN 0.140 nan 8.240 nan 0.000 0.444 107 L N 1.445 122.679 121.223 0.018 0.000 2.093 107 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 107 L C 2.812 179.699 176.870 0.027 0.000 1.085 107 L CA 1.634 56.484 54.840 0.016 0.000 0.755 107 L CB -1.741 40.334 42.059 0.027 0.000 0.904 107 L HN 0.388 nan 8.230 nan 0.000 0.435 108 G N -1.739 107.065 108.800 0.006 0.000 2.418 108 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 108 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 108 G C 1.569 176.519 174.900 0.083 0.000 1.158 108 G CA 1.240 46.361 45.100 0.034 0.000 0.771 108 G HN 0.356 nan 8.290 nan 0.000 0.545 109 T N 1.180 115.751 114.554 0.029 0.000 2.777 109 T HA -0.008 4.342 4.350 -0.000 0.000 0.266 109 T C 2.377 177.083 174.700 0.009 0.000 1.040 109 T CA 0.790 62.899 62.100 0.015 0.000 1.141 109 T CB -0.125 68.734 68.868 -0.015 0.000 0.868 109 T HN 0.227 nan 8.240 nan 0.000 0.444 110 I N 0.186 120.742 120.570 -0.025 0.000 2.226 110 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 110 I C 2.103 178.240 176.117 0.034 0.000 1.100 110 I CA 1.225 62.475 61.300 -0.083 0.000 1.374 110 I CB -0.320 37.505 38.000 -0.292 0.000 1.057 110 I HN 0.162 nan 8.210 nan 0.000 0.413 111 F N 1.458 121.388 119.950 -0.034 0.000 2.102 111 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 111 F C 2.605 178.416 175.800 0.019 0.000 1.105 111 F CA 1.972 59.989 58.000 0.029 0.000 1.239 111 F CB -0.576 38.462 39.000 0.063 0.000 0.991 111 F HN -0.089 nan 8.300 nan 0.000 0.474 112 T N -0.350 114.263 114.554 0.100 0.000 2.812 112 T HA -0.127 4.222 4.350 -0.000 0.000 0.264 112 T C 1.644 176.316 174.700 -0.046 0.000 1.042 112 T CA 1.898 63.998 62.100 0.000 0.000 1.140 112 T CB -0.109 68.798 68.868 0.066 0.000 0.870 112 T HN 0.373 nan 8.240 nan 0.000 0.445 113 E N -0.131 120.052 120.200 -0.028 0.000 2.372 113 E HA 0.151 4.501 4.350 -0.000 0.000 0.201 113 E C 0.734 177.312 176.600 -0.037 0.000 0.938 113 E CA -0.067 56.314 56.400 -0.032 0.000 0.944 113 E CB 0.399 30.088 29.700 -0.019 0.000 0.937 113 E HN 0.471 nan 8.360 nan 0.000 0.495 114 Q N 0.397 120.172 119.800 -0.041 0.000 2.443 114 Q HA 0.250 4.590 4.340 -0.000 0.000 0.232 114 Q C 1.021 177.004 176.000 -0.027 0.000 1.026 114 Q CA 0.086 55.871 55.803 -0.029 0.000 0.924 114 Q CB 1.071 29.789 28.738 -0.033 0.000 1.256 114 Q HN 0.133 nan 8.270 nan 0.000 0.519 115 A N 2.071 124.887 122.820 -0.006 0.000 1.902 115 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 115 A C 0.797 178.376 177.584 -0.007 0.000 1.181 115 A CA 1.445 53.477 52.037 -0.008 0.000 0.623 115 A CB 0.139 19.142 19.000 0.006 0.000 0.818 115 A HN 0.548 nan 8.150 nan 0.000 0.443 116 K N 0.075 120.492 120.400 0.028 0.000 2.397 116 K HA 0.402 4.722 4.320 -0.000 0.000 0.253 116 K C -3.067 173.599 176.600 0.110 0.000 0.932 116 K CA -2.484 53.833 56.287 0.049 0.000 0.795 116 K CB 2.039 34.578 32.500 0.066 0.000 1.159 116 K HN 0.051 nan 8.250 nan 0.000 0.424 117 P HA 0.031 nan 4.420 nan 0.000 0.274 117 P C -0.932 176.582 177.300 0.356 0.000 1.231 117 P CA -0.242 62.990 63.100 0.220 0.000 0.790 117 P CB 0.404 32.256 31.700 0.252 0.000 0.951 118 Y N 0.618 121.016 120.300 0.164 0.000 2.402 118 Y HA 0.083 4.633 4.550 -0.001 0.000 0.333 118 Y C 1.273 177.250 175.900 0.129 0.000 1.076 118 Y CA -0.349 57.827 58.100 0.126 0.000 1.299 118 Y CB 0.026 38.564 38.460 0.130 0.000 1.197 118 Y HN 0.392 nan 8.280 nan 0.000 0.517 119 E N 3.326 123.628 120.200 0.169 0.000 2.110 119 E HA 0.318 4.668 4.350 -0.000 0.000 0.300 119 E C -0.682 176.003 176.600 0.140 0.000 1.278 119 E CA -0.296 56.166 56.400 0.104 0.000 1.365 119 E CB 0.002 29.727 29.700 0.042 0.000 1.283 119 E HN 0.395 nan 8.360 nan 0.000 0.490 120 V N -1.652 118.384 119.914 0.203 0.000 3.130 120 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 120 V C -0.711 175.469 176.094 0.144 0.000 1.158 120 V CA -1.056 61.361 62.300 0.195 0.000 1.029 120 V CB 2.437 34.403 31.823 0.238 0.000 1.057 120 V HN 0.264 nan 8.190 nan 0.000 0.436 121 E N 1.301 121.523 120.200 0.037 0.000 2.274 121 E HA 0.624 4.973 4.350 -0.000 0.000 0.269 121 E C -2.156 174.342 176.600 -0.171 0.000 0.891 121 E CA -0.648 55.736 56.400 -0.027 0.000 0.784 121 E CB 1.982 31.681 29.700 -0.003 0.000 1.225 121 E HN 0.697 nan 8.360 nan 0.000 0.412 122 L N 2.941 124.039 121.223 -0.209 0.000 2.334 122 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 122 L C -0.747 175.953 176.870 -0.284 0.000 1.013 122 L CA -0.813 53.795 54.840 -0.387 0.000 0.816 122 L CB 1.658 43.456 42.059 -0.435 0.000 1.278 122 L HN 0.659 nan 8.230 nan 0.000 0.431 123 C N 3.403 122.484 119.300 -0.365 0.000 2.364 123 C HA 0.817 5.277 4.460 -0.000 0.000 0.324 123 C C -0.613 174.355 174.990 -0.037 0.000 1.234 123 C CA -0.510 58.438 59.018 -0.116 0.000 1.417 123 C CB 0.702 28.437 27.740 -0.008 0.000 2.101 123 C HN 0.530 nan 8.230 nan 0.000 0.466 124 V N 5.851 125.860 119.914 0.158 0.000 2.417 124 V HA 0.824 4.943 4.120 -0.000 0.000 0.291 124 V C 0.468 176.794 176.094 0.387 0.000 1.024 124 V CA -0.025 62.451 62.300 0.295 0.000 0.861 124 V CB 1.411 33.420 31.823 0.311 0.000 0.985 124 V HN 1.129 nan 8.190 nan 0.000 0.436 125 A N 4.220 127.288 122.820 0.414 0.000 2.401 125 A HA 0.890 5.210 4.320 -0.000 0.000 0.310 125 A C -0.726 177.044 177.584 0.311 0.000 1.075 125 A CA -0.611 51.631 52.037 0.341 0.000 0.746 125 A CB 1.747 20.927 19.000 0.300 0.000 1.277 125 A HN 0.793 nan 8.150 nan 0.000 0.425 126 E N 0.870 121.204 120.200 0.224 0.000 2.292 126 E HA 0.582 4.932 4.350 -0.000 0.000 0.272 126 E C -1.140 175.520 176.600 0.099 0.000 0.881 126 E CA -0.673 55.834 56.400 0.179 0.000 0.754 126 E CB 2.086 31.905 29.700 0.199 0.000 1.201 126 E HN 0.779 nan 8.360 nan 0.000 0.425 127 V N 0.307 120.261 119.914 0.066 0.000 3.096 127 V HA 0.911 5.031 4.120 -0.000 0.000 0.319 127 V C 0.231 176.319 176.094 -0.009 0.000 1.103 127 V CA -0.704 61.608 62.300 0.020 0.000 1.016 127 V CB 1.215 33.044 31.823 0.010 0.000 1.090 127 V HN 0.803 nan 8.190 nan 0.000 0.449 128 A N 0.666 123.487 122.820 0.002 0.000 2.366 128 A HA 0.409 4.729 4.320 -0.000 0.000 0.249 128 A C 0.369 177.959 177.584 0.010 0.000 1.084 128 A CA -0.315 51.741 52.037 0.032 0.000 0.794 128 A CB -0.362 18.666 19.000 0.047 0.000 1.034 128 A HN 1.001 nan 8.150 nan 0.000 0.491 129 H N -0.675 118.446 119.070 0.084 0.000 2.679 129 H HA 0.061 4.617 4.556 -0.000 0.000 0.369 129 H C -0.512 174.895 175.328 0.132 0.000 1.178 129 H CA 0.461 56.578 56.048 0.114 0.000 1.419 129 H CB 0.357 30.181 29.762 0.104 0.000 1.458 129 H HN 0.665 nan 8.280 nan 0.000 0.605 130 Y N 0.560 120.945 120.300 0.143 0.000 2.805 130 Y HA -0.007 4.543 4.550 -0.000 0.000 0.331 130 Y C 1.378 177.321 175.900 0.072 0.000 1.241 130 Y CA 1.227 59.376 58.100 0.081 0.000 1.546 130 Y CB -0.160 38.341 38.460 0.069 0.000 1.248 130 Y HN 0.963 nan 8.280 nan 0.000 0.559 131 G N 3.806 112.326 108.800 -0.468 0.000 2.155 131 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 131 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 131 G C 0.091 174.907 174.900 -0.139 0.000 0.983 131 G CA 0.357 45.222 45.100 -0.392 0.000 0.676 131 G HN 0.675 nan 8.290 nan 0.000 0.528 132 E N -0.413 119.759 120.200 -0.048 0.000 2.212 132 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 132 E C -0.379 176.219 176.600 -0.004 0.000 0.956 132 E CA -0.367 56.035 56.400 0.004 0.000 0.825 132 E CB 1.344 31.091 29.700 0.079 0.000 1.167 132 E HN 0.054 nan 8.360 nan 0.000 0.400 133 T N 3.065 117.619 114.554 0.000 0.000 2.842 133 T HA 0.374 4.724 4.350 -0.000 0.000 0.308 133 T C -1.211 173.495 174.700 0.010 0.000 1.041 133 T CA -0.464 61.634 62.100 -0.004 0.000 0.964 133 T CB 0.060 68.919 68.868 -0.015 0.000 0.972 133 T HN 0.349 nan 8.240 nan 0.000 0.460 134 K N 4.194 124.602 120.400 0.013 0.000 2.561 134 K HA 0.361 4.681 4.320 -0.000 0.000 0.254 134 K C -0.632 175.973 176.600 0.008 0.000 0.942 134 K CA -0.813 55.486 56.287 0.020 0.000 0.818 134 K CB 1.579 34.106 32.500 0.045 0.000 1.306 134 K HN 0.542 nan 8.250 nan 0.000 0.435 135 R N 3.043 123.545 120.500 0.003 0.000 2.537 135 R HA 0.161 4.500 4.340 -0.000 0.000 0.280 135 R C -2.241 174.053 176.300 -0.011 0.000 1.058 135 R CA -1.472 54.625 56.100 -0.005 0.000 1.057 135 R CB 0.153 30.448 30.300 -0.007 0.000 0.973 135 R HN 0.347 nan 8.270 nan 0.000 0.438 136 P HA -0.044 nan 4.420 nan 0.000 0.266 136 P C -0.924 176.343 177.300 -0.054 0.000 1.195 136 P CA 0.393 63.481 63.100 -0.021 0.000 0.768 136 P CB 0.569 32.254 31.700 -0.024 0.000 0.838 137 E N 1.751 121.922 120.200 -0.048 0.000 2.166 137 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 137 E C -0.853 175.623 176.600 -0.207 0.000 0.941 137 E CA -0.528 55.773 56.400 -0.165 0.000 0.784 137 E CB 0.885 30.550 29.700 -0.058 0.000 1.115 137 E HN 0.304 nan 8.360 nan 0.000 0.399 138 L N 3.759 124.735 121.223 -0.412 0.000 2.381 138 L HA 0.478 4.817 4.340 -0.000 0.000 0.274 138 L C -1.373 175.222 176.870 -0.458 0.000 0.988 138 L CA -0.753 53.923 54.840 -0.275 0.000 0.824 138 L CB 0.927 42.877 42.059 -0.182 0.000 1.263 138 L HN 0.536 nan 8.230 nan 0.000 0.410 139 Y N 2.000 122.301 120.300 0.002 0.000 2.409 139 Y HA 0.556 5.107 4.550 0.000 0.000 0.343 139 Y C -0.124 175.759 175.900 -0.028 0.000 0.973 139 Y CA -0.721 57.370 58.100 -0.014 0.000 1.064 139 Y CB 1.990 40.458 38.460 0.014 0.000 1.207 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.692 124.244 120.500 0.086 0.000 2.338 140 R HA 0.680 5.020 4.340 -0.000 0.000 0.317 140 R C -1.896 174.407 176.300 0.004 0.000 0.968 140 R CA -0.652 55.453 56.100 0.008 0.000 0.849 140 R CB 0.605 30.882 30.300 -0.039 0.000 1.128 140 R HN 0.749 nan 8.270 nan 0.000 0.448 141 I N 3.620 124.172 120.570 -0.030 0.000 2.406 141 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 141 I C 0.443 176.507 176.117 -0.088 0.000 0.999 141 I CA -0.344 60.927 61.300 -0.048 0.000 1.124 141 I CB 2.131 40.121 38.000 -0.018 0.000 1.289 141 I HN 0.655 nan 8.210 nan 0.000 0.441 142 T N 1.329 115.798 114.554 -0.141 0.000 2.936 142 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 142 T C 1.258 175.818 174.700 -0.233 0.000 1.003 142 T CA -0.423 61.557 62.100 -0.199 0.000 1.005 142 T CB 0.594 69.247 68.868 -0.358 0.000 1.097 142 T HN 0.592 nan 8.240 nan 0.000 0.532 143 Y N 0.661 120.913 120.300 -0.081 0.000 2.228 143 Y HA -0.162 4.387 4.550 -0.000 0.000 0.285 143 Y C 1.780 177.526 175.900 -0.257 0.000 1.178 143 Y CA 1.647 59.707 58.100 -0.066 0.000 1.202 143 Y CB -1.066 37.404 38.460 0.017 0.000 0.974 143 Y HN 0.680 nan 8.280 nan 0.000 0.527 144 D N -0.504 119.355 120.400 -0.901 0.000 2.340 144 D HA 0.123 4.763 4.640 -0.000 0.000 0.220 144 D C 1.715 177.730 176.300 -0.475 0.000 1.039 144 D CA 0.702 54.077 54.000 -1.040 0.000 0.866 144 D CB -0.017 39.999 40.800 -1.308 0.000 0.913 144 D HN 0.617 nan 8.370 nan 0.000 0.523 145 G N 0.010 108.621 108.800 -0.314 0.000 2.141 145 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.231 145 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.231 145 G C 0.138 174.940 174.900 -0.164 0.000 0.984 145 G CA 0.119 45.118 45.100 -0.169 0.000 0.660 145 G HN 0.375 nan 8.290 nan 0.000 0.525 146 S N 0.024 115.587 115.700 -0.229 0.000 2.549 146 S HA 0.576 5.046 4.470 -0.000 0.000 0.279 146 S C 0.233 174.763 174.600 -0.116 0.000 1.321 146 S CA 0.087 58.183 58.200 -0.173 0.000 1.054 146 S CB 1.521 64.593 63.200 -0.214 0.000 0.899 146 S HN 0.759 nan 8.310 nan 0.000 0.497 147 I N 2.498 123.026 120.570 -0.069 0.000 2.436 147 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 147 I C -0.708 175.409 176.117 0.000 0.000 1.010 147 I CA -0.708 60.581 61.300 -0.019 0.000 1.098 147 I CB 1.118 39.115 38.000 -0.005 0.000 1.266 147 I HN 0.661 nan 8.210 nan 0.000 0.434 148 A N 5.035 127.864 122.820 0.015 0.000 2.355 148 A HA 0.483 4.802 4.320 -0.000 0.000 0.317 148 A C -1.313 176.269 177.584 -0.004 0.000 1.094 148 A CA -0.579 51.451 52.037 -0.012 0.000 0.764 148 A CB 1.327 20.292 19.000 -0.059 0.000 1.230 148 A HN 0.711 nan 8.150 nan 0.000 0.448 149 D N 2.066 122.436 120.400 -0.050 0.000 2.396 149 D HA 0.282 4.922 4.640 -0.000 0.000 0.225 149 D C -0.398 175.752 176.300 -0.250 0.000 1.121 149 D CA 0.111 54.000 54.000 -0.185 0.000 0.853 149 D CB 0.592 41.313 40.800 -0.131 0.000 1.043 149 D HN 0.382 nan 8.370 nan 0.000 0.500 150 E N 4.314 124.329 120.200 -0.308 0.000 2.249 150 E HA 0.198 4.547 4.350 -0.000 0.000 0.280 150 E C -1.623 174.752 176.600 -0.375 0.000 1.016 150 E CA -1.708 54.492 56.400 -0.333 0.000 0.830 150 E CB 1.739 31.240 29.700 -0.332 0.000 1.081 150 E HN 0.413 nan 8.360 nan 0.000 0.395 151 P HA 0.068 nan 4.420 nan 0.000 0.238 151 P C 0.471 177.465 177.300 -0.510 0.000 1.183 151 P CA 0.902 63.709 63.100 -0.489 0.000 0.813 151 P CB 0.627 31.971 31.700 -0.594 0.000 0.944 152 H N -1.120 117.760 119.070 -0.316 0.000 2.326 152 H HA 0.287 4.843 4.556 -0.000 0.000 0.272 152 H C 0.433 175.546 175.328 -0.359 0.000 0.949 152 H CA -0.016 55.812 56.048 -0.368 0.000 1.175 152 H CB 0.317 29.795 29.762 -0.474 0.000 1.462 152 H HN 0.076 nan 8.280 nan 0.000 0.514 153 F N -1.005 118.785 119.950 -0.267 0.000 2.662 153 F HA 0.692 5.218 4.527 -0.000 0.000 0.312 153 F C -1.750 173.969 175.800 -0.136 0.000 1.113 153 F CA -1.430 56.439 58.000 -0.218 0.000 0.951 153 F CB 1.349 40.187 39.000 -0.269 0.000 1.344 153 F HN -0.308 nan 8.300 nan 0.000 0.462 154 V N 2.028 121.993 119.914 0.084 0.000 2.686 154 V HA 0.680 4.800 4.120 -0.000 0.000 0.306 154 V C -1.110 175.061 176.094 0.128 0.000 1.065 154 V CA -0.785 61.533 62.300 0.030 0.000 0.894 154 V CB 1.894 33.715 31.823 -0.003 0.000 1.004 154 V HN 0.803 nan 8.190 nan 0.000 0.424 155 V N 5.751 125.733 119.914 0.113 0.000 2.487 155 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 155 V C -0.293 175.827 176.094 0.044 0.000 1.028 155 V CA -0.370 61.988 62.300 0.096 0.000 0.860 155 V CB 1.749 33.646 31.823 0.124 0.000 0.991 155 V HN 0.876 nan 8.190 nan 0.000 0.427 156 M N 2.797 122.410 119.600 0.022 0.000 2.501 156 M HA 0.790 5.270 4.480 -0.000 0.000 0.293 156 M C 0.264 176.566 176.300 0.002 0.000 1.192 156 M CA -0.337 54.962 55.300 -0.001 0.000 0.886 156 M CB 2.445 35.017 32.600 -0.046 0.000 1.710 156 M HN 0.951 nan 8.290 nan 0.000 0.457 157 G N 0.923 109.732 108.800 0.014 0.000 2.731 157 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 157 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 157 G C 0.165 175.083 174.900 0.030 0.000 1.395 157 G CA -0.097 45.018 45.100 0.025 0.000 0.870 157 G HN 1.625 nan 8.290 nan 0.000 0.591 158 G N 0.039 108.859 108.800 0.034 0.000 2.574 158 G HA2 0.086 4.046 3.960 -0.000 0.000 0.286 158 G HA3 0.086 4.046 3.960 -0.000 0.000 0.286 158 G C 0.640 175.557 174.900 0.029 0.000 1.212 158 G CA 0.924 46.042 45.100 0.030 0.000 0.979 158 G HN 2.312 nan 8.290 nan 0.000 0.557 159 T N 1.416 115.985 114.554 0.025 0.000 3.688 159 T HA 0.432 4.782 4.350 -0.000 0.000 0.307 159 T C 1.892 176.607 174.700 0.026 0.000 1.382 159 T CA 1.065 63.180 62.100 0.024 0.000 1.136 159 T CB 0.116 68.995 68.868 0.019 0.000 1.207 159 T HN 1.221 nan 8.240 nan 0.000 0.854 160 T N 0.086 114.659 114.554 0.032 0.000 2.788 160 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 160 T C 1.614 176.340 174.700 0.044 0.000 1.044 160 T CA 0.992 63.116 62.100 0.040 0.000 1.139 160 T CB -0.152 68.743 68.868 0.044 0.000 0.867 160 T HN 0.391 nan 8.240 nan 0.000 0.454 161 E N 2.375 122.598 120.200 0.038 0.000 2.051 161 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 161 E C -0.270 176.350 176.600 0.032 0.000 0.991 161 E CA 1.303 57.727 56.400 0.039 0.000 0.799 161 E CB -1.622 28.097 29.700 0.032 0.000 0.748 161 E HN 0.471 nan 8.360 nan 0.000 0.449 162 P HA -0.085 nan 4.420 nan 0.000 0.216 162 P C 1.371 178.673 177.300 0.004 0.000 1.153 162 P CA 1.123 64.230 63.100 0.012 0.000 0.848 162 P CB -0.035 31.671 31.700 0.009 0.000 0.787 163 I N -0.390 120.185 120.570 0.009 0.000 2.208 163 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 163 I C 2.356 178.458 176.117 -0.024 0.000 1.097 163 I CA 1.657 62.953 61.300 -0.007 0.000 1.363 163 I CB -1.102 36.902 38.000 0.006 0.000 1.051 163 I HN -0.095 nan 8.210 nan 0.000 0.413 164 A N 1.145 123.984 122.820 0.031 0.000 1.902 164 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 164 A C 2.110 179.708 177.584 0.023 0.000 1.181 164 A CA 1.758 53.849 52.037 0.090 0.000 0.623 164 A CB -0.628 18.487 19.000 0.191 0.000 0.818 164 A HN 0.404 nan 8.150 nan 0.000 0.443 165 N N 0.397 119.109 118.700 0.020 0.000 2.120 165 N HA -0.108 4.631 4.740 -0.000 0.000 0.188 165 N C 1.935 177.420 175.510 -0.042 0.000 1.024 165 N CA 1.540 54.595 53.050 0.008 0.000 0.852 165 N CB -0.541 37.953 38.487 0.013 0.000 1.003 165 N HN 0.454 nan 8.380 nan 0.000 0.424 166 A N 1.358 124.141 122.820 -0.062 0.000 1.902 166 A HA -0.076 4.243 4.320 -0.000 0.000 0.217 166 A C 2.419 179.913 177.584 -0.150 0.000 1.181 166 A CA 0.906 52.894 52.037 -0.082 0.000 0.623 166 A CB -0.759 18.199 19.000 -0.069 0.000 0.818 166 A HN 0.235 nan 8.150 nan 0.000 0.443 167 L N -0.924 120.134 121.223 -0.275 0.000 2.046 167 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 167 L C 2.684 179.264 176.870 -0.484 0.000 1.077 167 L CA 1.946 56.474 54.840 -0.521 0.000 0.747 167 L CB -0.367 41.040 42.059 -1.087 0.000 0.896 167 L HN 0.478 nan 8.230 nan 0.000 0.432 168 K N -0.306 119.895 120.400 -0.331 0.000 2.063 168 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 168 K C 1.988 178.587 176.600 -0.001 0.000 1.048 168 K CA 1.299 57.572 56.287 -0.024 0.000 0.928 168 K CB 0.168 32.743 32.500 0.125 0.000 0.713 168 K HN 0.202 nan 8.250 nan 0.000 0.442 169 E N 0.118 120.297 120.200 -0.035 0.000 2.072 169 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 169 E C 1.908 178.493 176.600 -0.025 0.000 0.985 169 E CA 1.629 58.017 56.400 -0.019 0.000 0.801 169 E CB -0.142 29.543 29.700 -0.025 0.000 0.750 169 E HN 0.403 nan 8.360 nan 0.000 0.452 170 S N -0.766 114.906 115.700 -0.047 0.000 2.556 170 S HA 0.019 4.489 4.470 -0.000 0.000 0.216 170 S C 0.582 175.156 174.600 -0.043 0.000 0.970 170 S CA -0.569 57.603 58.200 -0.046 0.000 0.912 170 S CB -0.376 62.789 63.200 -0.058 0.000 0.790 170 S HN 0.131 nan 8.310 nan 0.000 0.504 171 Y N 3.114 123.330 120.300 -0.140 0.000 2.526 171 Y HA 0.436 4.986 4.550 -0.000 0.000 0.330 171 Y C 0.141 175.985 175.900 -0.093 0.000 1.156 171 Y CA -0.536 57.489 58.100 -0.124 0.000 1.419 171 Y CB 0.218 38.596 38.460 -0.136 0.000 1.250 171 Y HN 0.338 nan 8.280 nan 0.000 0.540 172 A N 5.589 127.850 122.820 -0.932 0.000 2.330 172 A HA 0.385 4.705 4.320 -0.000 0.000 0.313 172 A C 0.890 177.950 177.584 -0.873 0.000 1.124 172 A CA -0.565 51.073 52.037 -0.665 0.000 0.774 172 A CB 0.984 19.776 19.000 -0.346 0.000 1.198 172 A HN 0.849 nan 8.150 nan 0.000 0.465 173 E N 2.368 122.270 120.200 -0.496 0.000 2.108 173 E HA -0.203 4.147 4.350 -0.000 0.000 0.203 173 E C 0.460 177.000 176.600 -0.100 0.000 1.022 173 E CA 2.272 58.556 56.400 -0.193 0.000 0.823 173 E CB 0.044 29.722 29.700 -0.036 0.000 0.744 173 E HN 0.683 nan 8.360 nan 0.000 0.456 174 N N -0.148 118.487 118.700 -0.108 0.000 2.598 174 N HA 0.295 5.034 4.740 -0.000 0.000 0.309 174 N C -1.228 174.262 175.510 -0.032 0.000 1.645 174 N CA 0.269 53.294 53.050 -0.042 0.000 0.936 174 N CB 1.013 39.485 38.487 -0.025 0.000 1.323 174 N HN 0.153 nan 8.380 nan 0.000 0.497 175 A N 0.528 123.312 122.820 -0.059 0.000 2.406 175 A HA 0.226 4.546 4.320 -0.000 0.000 0.243 175 A C 0.883 178.518 177.584 0.086 0.000 1.082 175 A CA 0.078 52.094 52.037 -0.035 0.000 0.786 175 A CB 0.505 19.439 19.000 -0.109 0.000 1.029 175 A HN 0.283 nan 8.150 nan 0.000 0.495 176 S N -0.316 115.409 115.700 0.042 0.000 2.624 176 S HA 0.224 4.694 4.470 -0.000 0.000 0.263 176 S C 1.246 175.839 174.600 -0.011 0.000 1.287 176 S CA -0.112 58.132 58.200 0.074 0.000 0.990 176 S CB 0.365 63.576 63.200 0.019 0.000 0.950 176 S HN 1.051 nan 8.310 nan 0.000 0.561 177 L N 3.313 124.505 121.223 -0.052 0.000 2.046 177 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 177 L C 2.359 179.091 176.870 -0.230 0.000 1.077 177 L CA 2.491 57.132 54.840 -0.332 0.000 0.747 177 L CB -1.470 40.483 42.059 -0.177 0.000 0.896 177 L HN 0.899 nan 8.230 nan 0.000 0.432 178 T N -0.876 113.609 114.554 -0.115 0.000 2.821 178 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 178 T C 1.477 176.124 174.700 -0.088 0.000 1.046 178 T CA 1.368 63.416 62.100 -0.086 0.000 1.139 178 T CB -0.390 68.447 68.868 -0.051 0.000 0.871 178 T HN 0.377 nan 8.240 nan 0.000 0.454 179 D N 1.656 122.006 120.400 -0.084 0.000 2.097 179 D HA 0.049 4.689 4.640 -0.000 0.000 0.197 179 D C 2.468 178.711 176.300 -0.094 0.000 0.984 179 D CA 1.253 55.206 54.000 -0.079 0.000 0.826 179 D CB -0.587 40.172 40.800 -0.070 0.000 0.973 179 D HN 0.409 nan 8.370 nan 0.000 0.460 180 A N 0.861 123.606 122.820 -0.125 0.000 1.933 180 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 180 A C 2.155 179.667 177.584 -0.119 0.000 1.175 180 A CA 0.948 52.911 52.037 -0.123 0.000 0.628 180 A CB -0.648 18.242 19.000 -0.184 0.000 0.814 180 A HN 0.220 nan 8.150 nan 0.000 0.444 181 L N -0.308 120.826 121.223 -0.148 0.000 2.056 181 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 181 L C 2.408 179.235 176.870 -0.070 0.000 1.078 181 L CA 1.834 56.608 54.840 -0.110 0.000 0.749 181 L CB -0.515 41.475 42.059 -0.114 0.000 0.901 181 L HN 0.328 nan 8.230 nan 0.000 0.433 182 R N -0.662 119.797 120.500 -0.068 0.000 2.075 182 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 182 R C 2.302 178.572 176.300 -0.049 0.000 1.126 182 R CA 1.704 57.773 56.100 -0.052 0.000 0.963 182 R CB -0.409 29.861 30.300 -0.049 0.000 0.858 182 R HN 0.387 nan 8.270 nan 0.000 0.435 183 I N 0.503 121.040 120.570 -0.055 0.000 2.286 183 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 183 I C 2.488 178.574 176.117 -0.052 0.000 1.115 183 I CA 1.232 62.500 61.300 -0.053 0.000 1.392 183 I CB -0.256 37.714 38.000 -0.050 0.000 1.065 183 I HN 0.207 nan 8.210 nan 0.000 0.418 184 A N 0.143 122.937 122.820 -0.044 0.000 1.874 184 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 184 A C 2.352 179.918 177.584 -0.030 0.000 1.189 184 A CA 1.150 53.165 52.037 -0.036 0.000 0.615 184 A CB -0.783 18.203 19.000 -0.024 0.000 0.830 184 A HN 0.199 nan 8.150 nan 0.000 0.443 185 V N 0.034 119.931 119.914 -0.029 0.000 2.515 185 V HA -0.197 3.922 4.120 -0.000 0.000 0.250 185 V C 2.941 179.021 176.094 -0.023 0.000 1.058 185 V CA 1.763 64.051 62.300 -0.021 0.000 1.064 185 V CB -1.090 30.720 31.823 -0.021 0.000 0.675 185 V HN 0.590 nan 8.190 nan 0.000 0.461 186 A N 0.027 122.829 122.820 -0.031 0.000 1.929 186 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 186 A C 2.374 179.938 177.584 -0.034 0.000 1.176 186 A CA 1.615 53.634 52.037 -0.031 0.000 0.628 186 A CB -0.582 18.396 19.000 -0.036 0.000 0.816 186 A HN 0.533 nan 8.150 nan 0.000 0.444 187 A N -0.730 122.064 122.820 -0.045 0.000 2.014 187 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 187 A C 2.066 179.630 177.584 -0.033 0.000 1.163 187 A CA 1.156 53.161 52.037 -0.053 0.000 0.652 187 A CB -0.423 18.524 19.000 -0.089 0.000 0.808 187 A HN 0.442 nan 8.150 nan 0.000 0.449 188 L N -1.164 120.046 121.223 -0.022 0.000 2.179 188 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 188 L C 2.675 179.541 176.870 -0.006 0.000 1.096 188 L CA 0.601 55.436 54.840 -0.008 0.000 0.779 188 L CB -0.186 41.873 42.059 -0.001 0.000 0.922 188 L HN 0.292 nan 8.230 nan 0.000 0.443 189 R N -0.445 120.050 120.500 -0.010 0.000 2.148 189 R HA -0.041 4.298 4.340 -0.000 0.000 0.227 189 R C 2.091 178.386 176.300 -0.007 0.000 1.103 189 R CA 1.052 57.148 56.100 -0.007 0.000 0.983 189 R CB -0.243 30.050 30.300 -0.010 0.000 0.874 189 R HN 0.305 nan 8.270 nan 0.000 0.451 190 A N 0.350 123.164 122.820 -0.011 0.000 2.168 190 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 190 A C 1.796 179.378 177.584 -0.003 0.000 1.152 190 A CA 1.227 53.258 52.037 -0.009 0.000 0.716 190 A CB -0.163 18.828 19.000 -0.016 0.000 0.794 190 A HN 0.361 nan 8.150 nan 0.000 0.465 191 G N -1.244 107.556 108.800 -0.000 0.000 3.448 191 G HA2 0.453 4.413 3.960 -0.000 0.000 0.261 191 G HA3 0.453 4.413 3.960 -0.000 0.000 0.261 191 G C 0.106 175.010 174.900 0.007 0.000 1.173 191 G CA 0.613 45.716 45.100 0.006 0.000 0.835 191 G HN 0.326 nan 8.290 nan 0.000 0.534 206 A N 0.398 123.222 122.820 0.007 0.000 2.255 206 A HA 0.172 4.492 4.320 -0.000 0.000 0.206 206 A C 1.849 179.440 177.584 0.012 0.000 1.193 206 A CA 1.892 53.935 52.037 0.010 0.000 0.794 206 A CB -0.669 18.335 19.000 0.007 0.000 0.794 206 A HN 1.407 nan 8.150 nan 0.000 0.481 207 S N -1.170 114.537 115.700 0.012 0.000 2.539 207 S HA 0.415 4.885 4.470 -0.000 0.000 0.221 207 S C 0.248 174.861 174.600 0.021 0.000 0.987 207 S CA -0.368 57.841 58.200 0.015 0.000 0.929 207 S CB -0.295 62.911 63.200 0.011 0.000 0.832 207 S HN 0.365 nan 8.310 nan 0.000 0.492 208 L N 1.484 122.720 121.223 0.022 0.000 2.333 208 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 208 L C -0.451 176.442 176.870 0.038 0.000 1.010 208 L CA -0.655 54.202 54.840 0.029 0.000 0.818 208 L CB 2.057 44.129 42.059 0.021 0.000 1.306 208 L HN 0.210 nan 8.230 nan 0.000 0.430 209 E N 1.590 121.821 120.200 0.051 0.000 2.191 209 E HA 0.592 4.941 4.350 -0.000 0.000 0.263 209 E C -1.873 174.772 176.600 0.076 0.000 0.881 209 E CA -0.503 55.937 56.400 0.067 0.000 0.757 209 E CB 2.195 31.946 29.700 0.085 0.000 1.147 209 E HN 0.301 nan 8.360 nan 0.000 0.414 210 V N 2.080 122.034 119.914 0.066 0.000 3.001 210 V HA 0.961 5.081 4.120 -0.000 0.000 0.314 210 V C -0.590 175.537 176.094 0.054 0.000 1.099 210 V CA -0.420 61.920 62.300 0.066 0.000 0.989 210 V CB 1.736 33.574 31.823 0.025 0.000 1.040 210 V HN 0.881 nan 8.190 nan 0.000 0.434 211 A N 1.967 124.831 122.820 0.073 0.000 2.583 211 A HA 0.856 5.176 4.320 -0.000 0.000 0.292 211 A C -1.313 176.307 177.584 0.059 0.000 1.045 211 A CA -0.152 51.856 52.037 -0.048 0.000 0.672 211 A CB 1.633 20.538 19.000 -0.158 0.000 1.283 211 A HN 1.754 nan 8.150 nan 0.000 0.419 212 V N -1.492 118.367 119.914 -0.092 0.000 3.102 212 V HA 0.824 4.944 4.120 -0.000 0.000 0.312 212 V C -0.685 175.453 176.094 0.075 0.000 1.135 212 V CA -0.894 61.443 62.300 0.061 0.000 1.022 212 V CB 1.919 33.807 31.823 0.108 0.000 1.056 212 V HN 0.856 nan 8.190 nan 0.000 0.436 213 L N 2.119 123.447 121.223 0.175 0.000 2.335 213 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 213 L C -0.539 176.396 176.870 0.109 0.000 1.037 213 L CA -0.208 54.755 54.840 0.204 0.000 0.895 213 L CB 0.926 43.132 42.059 0.246 0.000 1.266 213 L HN 0.785 nan 8.230 nan 0.000 0.439 214 D N 2.604 123.060 120.400 0.093 0.000 2.359 214 D HA 0.148 4.788 4.640 -0.000 0.000 0.250 214 D C 1.065 177.397 176.300 0.053 0.000 1.264 214 D CA -0.007 54.032 54.000 0.066 0.000 0.911 214 D CB 1.706 42.549 40.800 0.071 0.000 1.056 214 D HN 0.540 nan 8.370 nan 0.000 0.499 215 A N 4.361 127.187 122.820 0.010 0.000 2.259 215 A HA -0.154 4.166 4.320 -0.000 0.000 0.212 215 A C 1.817 179.469 177.584 0.115 0.000 1.178 215 A CA 0.648 52.705 52.037 0.033 0.000 0.734 215 A CB -0.280 18.703 19.000 -0.029 0.000 0.774 215 A HN 0.630 nan 8.150 nan 0.000 0.481 216 N N -0.494 118.280 118.700 0.124 0.000 2.299 216 N HA 0.036 4.776 4.740 -0.000 0.000 0.187 216 N C 0.130 175.766 175.510 0.211 0.000 1.099 216 N CA -0.040 53.142 53.050 0.220 0.000 0.867 216 N CB 0.211 38.781 38.487 0.138 0.000 0.974 216 N HN 0.474 nan 8.380 nan 0.000 0.477 217 R N 0.957 121.515 120.500 0.096 0.000 2.490 217 R HA 0.150 4.490 4.340 -0.000 0.000 0.278 217 R C -1.501 174.713 176.300 -0.143 0.000 1.069 217 R CA -1.458 54.626 56.100 -0.027 0.000 1.080 217 R CB 0.639 30.941 30.300 0.004 0.000 1.030 217 R HN 0.006 nan 8.270 nan 0.000 0.491 218 P HA -0.186 nan 4.420 nan 0.000 0.213 218 P C 0.746 177.974 177.300 -0.119 0.000 1.170 218 P CA 1.530 64.365 63.100 -0.443 0.000 0.902 218 P CB 0.267 31.756 31.700 -0.352 0.000 0.789 219 R N -1.942 118.524 120.500 -0.057 0.000 2.580 219 R HA 0.227 4.566 4.340 -0.000 0.000 0.169 219 R C 0.328 176.635 176.300 0.012 0.000 1.399 219 R CA -0.144 55.959 56.100 0.005 0.000 1.206 219 R CB 0.373 30.669 30.300 -0.007 0.000 1.215 219 R HN -0.128 nan 8.270 nan 0.000 0.486 220 R N 1.349 121.852 120.500 0.005 0.000 2.351 220 R HA 0.175 4.515 4.340 -0.000 0.000 0.321 220 R C 0.566 176.915 176.300 0.082 0.000 1.182 220 R CA 0.156 56.279 56.100 0.039 0.000 1.011 220 R CB 1.174 31.498 30.300 0.041 0.000 1.048 220 R HN 0.382 nan 8.270 nan 0.000 0.490 221 A N 4.252 127.138 122.820 0.109 0.000 2.015 221 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 221 A C 0.614 178.311 177.584 0.190 0.000 1.163 221 A CA 0.475 52.590 52.037 0.131 0.000 0.646 221 A CB -0.109 18.966 19.000 0.125 0.000 0.806 221 A HN 0.622 nan 8.150 nan 0.000 0.448 222 F N 0.750 120.757 119.950 0.096 0.000 2.504 222 F HA 0.447 4.974 4.527 0.000 0.000 0.369 222 F C 0.617 176.477 175.800 0.100 0.000 1.082 222 F CA 0.022 58.097 58.000 0.125 0.000 1.216 222 F CB 0.328 39.403 39.000 0.125 0.000 1.108 222 F HN 0.176 nan 8.300 nan 0.000 0.554 223 R N 6.151 126.347 120.500 -0.507 0.000 2.522 223 R HA 0.365 4.705 4.340 -0.000 0.000 0.283 223 R C -1.189 174.831 176.300 -0.466 0.000 1.074 223 R CA -0.796 55.117 56.100 -0.311 0.000 0.925 223 R CB 1.151 31.386 30.300 -0.108 0.000 1.205 223 R HN 0.739 nan 8.270 nan 0.000 0.436 224 R N 4.071 124.399 120.500 -0.287 0.000 2.410 224 R HA 0.370 4.710 4.340 -0.000 0.000 0.288 224 R C -0.231 176.020 176.300 -0.082 0.000 1.051 224 R CA -0.297 55.699 56.100 -0.173 0.000 1.021 224 R CB 0.984 31.275 30.300 -0.016 0.000 1.032 224 R HN 0.469 nan 8.270 nan 0.000 0.481 225 I N 1.982 122.517 120.570 -0.058 0.000 2.337 225 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 225 I C 0.299 176.411 176.117 -0.009 0.000 1.041 225 I CA -0.088 61.193 61.300 -0.031 0.000 1.199 225 I CB 1.679 39.657 38.000 -0.036 0.000 1.370 225 I HN 0.493 nan 8.210 nan 0.000 0.470 226 T N 3.517 118.071 114.554 -0.001 0.000 2.916 226 T HA 0.689 5.038 4.350 -0.000 0.000 0.292 226 T C 0.783 175.486 174.700 0.006 0.000 1.064 226 T CA 0.574 62.679 62.100 0.009 0.000 1.011 226 T CB 1.550 70.430 68.868 0.019 0.000 1.152 226 T HN 0.889 nan 8.240 nan 0.000 0.510 227 G N 2.483 111.288 108.800 0.008 0.000 2.685 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.329 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.329 227 G C 1.478 176.379 174.900 0.002 0.000 1.271 227 G CA 2.025 47.129 45.100 0.006 0.000 1.003 227 G HN 1.696 nan 8.290 nan 0.000 0.549 228 S N 0.605 116.306 115.700 0.002 0.000 2.370 228 S HA 0.064 4.534 4.470 -0.000 0.000 0.226 228 S C 2.718 177.316 174.600 -0.002 0.000 1.033 228 S CA 2.687 60.887 58.200 -0.000 0.000 1.011 228 S CB -0.868 62.333 63.200 0.001 0.000 0.852 228 S HN 1.918 nan 8.310 nan 0.000 0.457 229 A N 1.845 124.663 122.820 -0.002 0.000 1.902 229 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 229 A C 2.219 179.797 177.584 -0.010 0.000 1.181 229 A CA 1.556 53.590 52.037 -0.006 0.000 0.623 229 A CB -0.840 18.157 19.000 -0.005 0.000 0.818 229 A HN 0.467 nan 8.150 nan 0.000 0.443 230 L N -0.454 120.763 121.223 -0.010 0.000 2.083 230 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 230 L C 2.426 179.287 176.870 -0.014 0.000 1.083 230 L CA 2.627 57.459 54.840 -0.013 0.000 0.752 230 L CB -0.783 41.271 42.059 -0.007 0.000 0.899 230 L HN 0.489 nan 8.230 nan 0.000 0.433 231 Q N -0.304 119.491 119.800 -0.009 0.000 2.135 231 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 231 Q C 2.171 178.164 176.000 -0.012 0.000 0.981 231 Q CA 2.074 57.872 55.803 -0.009 0.000 0.856 231 Q CB -0.400 28.334 28.738 -0.006 0.000 0.902 231 Q HN 0.615 nan 8.270 nan 0.000 0.425 232 A N -0.332 122.481 122.820 -0.012 0.000 1.902 232 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 232 A C 1.845 179.418 177.584 -0.019 0.000 1.181 232 A CA 1.581 53.611 52.037 -0.013 0.000 0.623 232 A CB -0.643 18.350 19.000 -0.011 0.000 0.818 232 A HN 0.411 nan 8.150 nan 0.000 0.443 233 L N -0.361 120.848 121.223 -0.024 0.000 2.093 233 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 233 L C 2.409 179.260 176.870 -0.032 0.000 1.085 233 L CA 1.132 55.952 54.840 -0.033 0.000 0.755 233 L CB -0.889 41.142 42.059 -0.046 0.000 0.904 233 L HN 0.315 nan 8.230 nan 0.000 0.435 234 L N -0.990 120.217 121.223 -0.026 0.000 2.046 234 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 234 L C 1.574 178.432 176.870 -0.021 0.000 1.077 234 L CA 0.482 55.308 54.840 -0.023 0.000 0.747 234 L CB -0.356 41.694 42.059 -0.017 0.000 0.896 234 L HN 0.210 nan 8.230 nan 0.000 0.432 235 V N 0.000 119.903 119.914 -0.018 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 235 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556