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_U DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AGXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.619 176.600 0.031 0.000 1.382 10 E CA 0.000 56.424 56.400 0.040 0.000 0.976 10 E CB 0.000 29.732 29.700 0.053 0.000 0.812 11 Q N 0.045 119.856 119.800 0.019 0.000 2.384 11 Q HA 0.272 4.605 4.340 -0.013 0.000 0.207 11 Q C 1.210 177.213 176.000 0.004 0.000 0.904 11 Q CA 1.038 56.848 55.803 0.012 0.000 0.933 11 Q CB 1.101 29.844 28.738 0.008 0.000 1.077 11 Q HN 0.534 nan 8.270 nan 0.000 0.522 12 A N -0.859 121.960 122.820 -0.001 0.000 2.141 12 A HA 0.112 4.424 4.320 -0.013 0.000 0.201 12 A C 1.695 179.259 177.584 -0.034 0.000 1.344 12 A CA -0.012 52.011 52.037 -0.022 0.000 0.971 12 A CB 0.263 19.242 19.000 -0.035 0.000 1.035 12 A HN 0.114 nan 8.150 nan 0.000 0.480 13 M N -0.187 119.413 119.600 0.000 0.000 2.193 13 M HA 0.091 4.563 4.480 -0.013 0.000 0.265 13 M C 2.033 178.403 176.300 0.116 0.000 1.071 13 M CA 1.315 56.640 55.300 0.043 0.000 1.140 13 M CB -1.187 31.485 32.600 0.120 0.000 1.369 13 M HN 0.545 nan 8.290 nan 0.000 0.423 14 R N 0.539 121.094 120.500 0.091 0.000 2.193 14 R HA -0.158 4.174 4.340 -0.013 0.000 0.229 14 R C 2.012 178.356 176.300 0.073 0.000 1.110 14 R CA 1.508 57.665 56.100 0.095 0.000 0.988 14 R CB 0.060 30.399 30.300 0.065 0.000 0.871 14 R HN 0.507 nan 8.270 nan 0.000 0.458 15 E N 0.197 120.421 120.200 0.040 0.000 2.030 15 E HA -0.128 4.214 4.350 -0.013 0.000 0.189 15 E C 1.883 178.491 176.600 0.012 0.000 0.974 15 E CA 0.469 56.879 56.400 0.017 0.000 0.807 15 E CB 0.067 29.765 29.700 -0.003 0.000 0.771 15 E HN 0.271 nan 8.360 nan 0.000 0.451 16 R N 0.364 120.850 120.500 -0.023 0.000 2.117 16 R HA -0.143 4.190 4.340 -0.013 0.000 0.243 16 R C 2.659 179.009 176.300 0.084 0.000 1.143 16 R CA 1.522 57.581 56.100 -0.069 0.000 0.968 16 R CB -0.503 29.613 30.300 -0.307 0.000 0.863 16 R HN 0.139 nan 8.270 nan 0.000 0.444 17 S N 0.465 116.318 115.700 0.255 0.000 2.371 17 S HA -0.145 4.318 4.470 -0.013 0.000 0.224 17 S C 1.814 176.442 174.600 0.047 0.000 1.029 17 S CA 1.132 59.567 58.200 0.393 0.000 0.978 17 S CB 0.007 63.517 63.200 0.516 0.000 0.833 17 S HN 0.220 nan 8.310 nan 0.000 0.466 18 E N 1.142 121.370 120.200 0.047 0.000 2.033 18 E HA -0.142 4.200 4.350 -0.013 0.000 0.199 18 E C 1.946 178.511 176.600 -0.058 0.000 1.011 18 E CA 1.404 57.798 56.400 -0.009 0.000 0.815 18 E CB -0.696 29.011 29.700 0.011 0.000 0.755 18 E HN 0.418 nan 8.360 nan 0.000 0.451 19 L N 0.212 121.414 121.223 -0.036 0.000 2.089 19 L HA -0.210 4.123 4.340 -0.013 0.000 0.213 19 L C 2.089 178.910 176.870 -0.081 0.000 1.079 19 L CA 2.465 57.279 54.840 -0.043 0.000 0.758 19 L CB -1.033 41.013 42.059 -0.022 0.000 0.891 19 L HN 0.216 nan 8.230 nan 0.000 0.433 20 A N 0.063 122.800 122.820 -0.139 0.000 1.872 20 A HA -0.197 4.116 4.320 -0.013 0.000 0.214 20 A C 2.374 179.740 177.584 -0.364 0.000 1.187 20 A CA 1.507 53.400 52.037 -0.240 0.000 0.614 20 A CB -0.599 18.209 19.000 -0.319 0.000 0.826 20 A HN 0.629 nan 8.150 nan 0.000 0.442 21 R N 0.142 120.345 120.500 -0.494 0.000 2.081 21 R HA -0.112 4.220 4.340 -0.013 0.000 0.235 21 R C 1.861 178.082 176.300 -0.132 0.000 1.131 21 R CA 1.899 57.801 56.100 -0.331 0.000 0.960 21 R CB -0.452 29.716 30.300 -0.221 0.000 0.856 21 R HN 0.419 nan 8.270 nan 0.000 0.436 22 K N 0.359 120.700 120.400 -0.100 0.000 2.057 22 K HA -0.040 4.272 4.320 -0.013 0.000 0.207 22 K C 2.294 178.872 176.600 -0.036 0.000 1.049 22 K CA 1.465 57.723 56.287 -0.048 0.000 0.931 22 K CB -0.361 32.118 32.500 -0.035 0.000 0.714 22 K HN 0.481 nan 8.250 nan 0.000 0.440 23 G N 1.708 110.479 108.800 -0.049 0.000 2.418 23 G HA2 -0.226 3.727 3.960 -0.013 0.000 0.217 23 G HA3 -0.226 3.727 3.960 -0.013 0.000 0.217 23 G C 1.522 176.421 174.900 -0.001 0.000 1.158 23 G CA 0.743 45.830 45.100 -0.022 0.000 0.771 23 G HN 0.148 nan 8.290 nan 0.000 0.545 24 I N 1.408 121.971 120.570 -0.013 0.000 2.286 24 I HA -0.155 4.008 4.170 -0.013 0.000 0.248 24 I C 3.269 179.403 176.117 0.029 0.000 1.115 24 I CA 0.920 62.236 61.300 0.027 0.000 1.392 24 I CB -0.286 37.740 38.000 0.043 0.000 1.065 24 I HN 0.232 nan 8.210 nan 0.000 0.418 25 A N 1.063 123.891 122.820 0.012 0.000 1.933 25 A HA -0.245 4.067 4.320 -0.013 0.000 0.218 25 A C 2.456 180.052 177.584 0.020 0.000 1.175 25 A CA 1.828 53.876 52.037 0.018 0.000 0.628 25 A CB -0.666 18.340 19.000 0.009 0.000 0.814 25 A HN 0.387 nan 8.150 nan 0.000 0.444 26 R N -0.040 120.470 120.500 0.016 0.000 2.096 26 R HA 0.024 4.356 4.340 -0.013 0.000 0.235 26 R C 1.232 177.550 176.300 0.030 0.000 1.127 26 R CA 0.951 57.062 56.100 0.019 0.000 0.968 26 R CB -0.494 29.814 30.300 0.014 0.000 0.861 26 R HN 0.481 nan 8.270 nan 0.000 0.440 27 A N 1.494 124.340 122.820 0.042 0.000 2.409 27 A HA 0.133 4.445 4.320 -0.013 0.000 0.246 27 A C -0.219 177.396 177.584 0.052 0.000 1.099 27 A CA -0.185 51.888 52.037 0.060 0.000 0.789 27 A CB 0.238 19.288 19.000 0.085 0.000 1.053 27 A HN 0.199 nan 8.150 nan 0.000 0.503 28 K N 0.131 120.568 120.400 0.061 0.000 2.140 28 K HA 0.406 4.719 4.320 -0.013 0.000 0.237 28 K C 0.025 176.649 176.600 0.040 0.000 1.045 28 K CA -0.032 56.284 56.287 0.048 0.000 0.896 28 K CB 0.400 32.932 32.500 0.054 0.000 1.122 28 K HN 0.620 nan 8.250 nan 0.000 0.503 29 S N -0.025 115.693 115.700 0.031 0.000 2.549 29 S HA 0.544 5.006 4.470 -0.013 0.000 0.297 29 S C -0.547 174.066 174.600 0.021 0.000 1.115 29 S CA -0.887 57.327 58.200 0.024 0.000 1.059 29 S CB 1.574 64.788 63.200 0.023 0.000 1.046 29 S HN 0.259 nan 8.310 nan 0.000 0.506 30 V N 2.188 122.112 119.914 0.017 0.000 2.789 30 V HA 0.642 4.754 4.120 -0.013 0.000 0.311 30 V C -0.769 175.353 176.094 0.047 0.000 1.073 30 V CA -0.707 61.608 62.300 0.025 0.000 0.921 30 V CB 1.914 33.729 31.823 -0.013 0.000 1.009 30 V HN 0.653 nan 8.190 nan 0.000 0.426 31 V N 2.452 122.408 119.914 0.071 0.000 2.656 31 V HA 0.898 5.010 4.120 -0.013 0.000 0.307 31 V C -0.067 176.094 176.094 0.111 0.000 1.051 31 V CA -0.424 61.923 62.300 0.078 0.000 0.893 31 V CB 1.971 33.818 31.823 0.039 0.000 0.999 31 V HN 1.105 nan 8.190 nan 0.000 0.426 32 A N 6.207 129.090 122.820 0.106 0.000 2.335 32 A HA 0.959 5.272 4.320 -0.013 0.000 0.304 32 A C -0.984 176.636 177.584 0.060 0.000 1.118 32 A CA -0.481 51.574 52.037 0.031 0.000 0.757 32 A CB 1.202 20.241 19.000 0.064 0.000 1.188 32 A HN 1.159 nan 8.150 nan 0.000 0.460 33 L N 0.147 121.389 121.223 0.032 0.000 2.434 33 L HA 1.000 5.333 4.340 -0.013 0.000 0.260 33 L C -0.137 176.848 176.870 0.191 0.000 0.983 33 L CA -1.060 53.897 54.840 0.196 0.000 0.820 33 L CB 2.053 44.293 42.059 0.301 0.000 1.361 33 L HN 0.719 nan 8.230 nan 0.000 0.410 34 A N 1.935 124.933 122.820 0.296 0.000 2.363 34 A HA 0.663 4.976 4.320 -0.013 0.000 0.270 34 A C -0.764 177.003 177.584 0.305 0.000 1.121 34 A CA -0.141 52.042 52.037 0.243 0.000 0.800 34 A CB 0.087 19.205 19.000 0.196 0.000 1.052 34 A HN 0.921 nan 8.150 nan 0.000 0.493 35 Y N -0.881 119.436 120.300 0.028 0.000 3.048 35 Y HA 0.699 5.241 4.550 -0.013 0.000 0.305 35 Y C 1.204 177.100 175.900 -0.007 0.000 1.538 35 Y CA -0.305 57.785 58.100 -0.016 0.000 1.082 35 Y CB 0.643 39.076 38.460 -0.045 0.000 1.388 35 Y HN 0.590 nan 8.280 nan 0.000 0.557 36 A N 0.598 123.358 122.820 -0.099 0.000 1.873 36 A HA 0.069 4.382 4.320 -0.013 0.000 0.215 36 A C 1.889 179.230 177.584 -0.405 0.000 1.186 36 A CA 1.721 53.654 52.037 -0.174 0.000 0.616 36 A CB -1.688 17.313 19.000 0.001 0.000 0.823 36 A HN 1.124 nan 8.150 nan 0.000 0.442 37 G N -2.173 106.141 108.800 -0.810 0.000 3.088 37 G HA2 0.451 4.404 3.960 -0.013 0.000 0.212 37 G HA3 0.451 4.404 3.960 -0.013 0.000 0.212 37 G C 0.715 175.186 174.900 -0.715 0.000 1.173 37 G CA 0.784 45.513 45.100 -0.619 0.000 0.779 37 G HN 1.438 nan 8.290 nan 0.000 0.540 38 G N -1.328 106.911 108.800 -0.935 0.000 2.174 38 G HA2 0.141 4.094 3.960 -0.013 0.000 0.070 38 G HA3 0.141 4.094 3.960 -0.013 0.000 0.070 38 G C -1.350 173.384 174.900 -0.277 0.000 1.120 38 G CA 0.026 44.860 45.100 -0.443 0.000 1.194 38 G HN 0.625 nan 8.290 nan 0.000 0.435 39 V N 0.878 120.777 119.914 -0.024 0.000 2.656 39 V HA 0.750 4.863 4.120 -0.013 0.000 0.307 39 V C -0.838 175.283 176.094 0.046 0.000 1.051 39 V CA -0.555 61.751 62.300 0.010 0.000 0.893 39 V CB 1.634 33.350 31.823 -0.177 0.000 0.999 39 V HN 1.005 nan 8.190 nan 0.000 0.426 40 L N 4.755 125.959 121.223 -0.031 0.000 2.341 40 L HA 0.722 5.054 4.340 -0.013 0.000 0.278 40 L C -1.371 175.345 176.870 -0.256 0.000 1.005 40 L CA 0.155 54.924 54.840 -0.119 0.000 0.818 40 L CB 1.311 43.265 42.059 -0.174 0.000 1.259 40 L HN 0.455 nan 8.230 nan 0.000 0.418 41 F N 4.881 124.864 119.950 0.054 0.000 2.411 41 F HA 0.598 5.119 4.527 -0.010 0.000 0.352 41 F C -0.085 175.728 175.800 0.021 0.000 1.123 41 F CA -0.609 57.423 58.000 0.053 0.000 1.044 41 F CB 1.909 40.960 39.000 0.084 0.000 1.135 41 F HN 0.213 nan 8.300 nan 0.000 0.461 42 V N 3.853 123.875 119.914 0.181 0.000 2.443 42 V HA 0.884 4.996 4.120 -0.013 0.000 0.293 42 V C -0.888 175.259 176.094 0.089 0.000 1.021 42 V CA -0.331 62.029 62.300 0.099 0.000 0.848 42 V CB 1.191 33.038 31.823 0.040 0.000 0.998 42 V HN 0.885 nan 8.190 nan 0.000 0.424 43 A N 4.399 127.265 122.820 0.076 0.000 2.454 43 A HA 0.750 5.063 4.320 -0.013 0.000 0.302 43 A C -0.535 177.076 177.584 0.045 0.000 1.079 43 A CA -0.710 51.360 52.037 0.055 0.000 0.731 43 A CB 1.629 20.658 19.000 0.048 0.000 1.299 43 A HN 0.821 nan 8.150 nan 0.000 0.413 44 E N 1.422 121.645 120.200 0.038 0.000 1.941 44 E HA 0.232 4.575 4.350 -0.013 0.000 0.275 44 E C -1.009 175.618 176.600 0.045 0.000 1.113 44 E CA -0.189 56.232 56.400 0.036 0.000 0.878 44 E CB 0.143 29.861 29.700 0.030 0.000 1.070 44 E HN 0.470 nan 8.360 nan 0.000 0.399 45 N N 5.207 123.935 118.700 0.046 0.000 2.504 45 N HA 0.257 4.990 4.740 -0.013 0.000 0.280 45 N C -2.359 173.172 175.510 0.035 0.000 1.052 45 N CA -2.169 50.913 53.050 0.053 0.000 0.887 45 N CB 1.820 40.351 38.487 0.073 0.000 1.323 45 N HN 0.222 nan 8.380 nan 0.000 0.509 46 P HA -0.048 nan 4.420 nan 0.000 0.216 46 P C 0.184 177.486 177.300 0.004 0.000 1.153 46 P CA 0.722 63.829 63.100 0.012 0.000 0.844 46 P CB 0.244 31.947 31.700 0.006 0.000 0.787 47 S N -0.625 115.071 115.700 -0.006 0.000 2.549 47 S HA 0.038 4.500 4.470 -0.013 0.000 0.286 47 S C 1.374 175.969 174.600 -0.009 0.000 1.314 47 S CA -0.283 57.902 58.200 -0.025 0.000 1.062 47 S CB 0.284 63.443 63.200 -0.069 0.000 0.865 47 S HN -0.066 nan 8.310 nan 0.000 0.498 48 R N 2.906 123.399 120.500 -0.012 0.000 2.075 48 R HA 0.016 4.349 4.340 -0.013 0.000 0.232 48 R C 1.971 178.276 176.300 0.008 0.000 1.126 48 R CA 1.619 57.720 56.100 0.002 0.000 0.963 48 R CB -0.357 29.943 30.300 -0.001 0.000 0.858 48 R HN 0.504 nan 8.270 nan 0.000 0.435 49 S N -0.218 115.476 115.700 -0.011 0.000 2.512 49 S HA 0.282 4.745 4.470 -0.013 0.000 0.216 49 S C 0.125 174.723 174.600 -0.004 0.000 1.006 49 S CA -0.286 57.913 58.200 -0.000 0.000 0.915 49 S CB 0.524 63.720 63.200 -0.007 0.000 0.824 49 S HN 0.051 nan 8.310 nan 0.000 0.497 50 L N 2.403 123.588 121.223 -0.063 0.000 2.275 50 L HA 0.501 4.833 4.340 -0.013 0.000 0.288 50 L C -0.344 176.582 176.870 0.093 0.000 1.046 50 L CA -0.350 54.416 54.840 -0.124 0.000 0.805 50 L CB 1.080 42.810 42.059 -0.548 0.000 1.193 50 L HN 0.055 nan 8.230 nan 0.000 0.426 51 Q N 1.933 121.919 119.800 0.310 0.000 2.309 51 Q HA 0.317 4.649 4.340 -0.013 0.000 0.264 51 Q C -0.023 176.263 176.000 0.476 0.000 1.008 51 Q CA -0.515 55.483 55.803 0.325 0.000 0.853 51 Q CB 2.840 31.722 28.738 0.240 0.000 1.314 51 Q HN 0.397 nan 8.270 nan 0.000 0.448 52 K N 1.121 121.708 120.400 0.310 0.000 2.354 52 K HA 0.295 4.608 4.320 -0.013 0.000 0.194 52 K C -0.212 176.417 176.600 0.048 0.000 1.038 52 K CA 0.279 56.664 56.287 0.164 0.000 1.052 52 K CB 0.699 33.216 32.500 0.028 0.000 0.861 52 K HN 0.486 nan 8.250 nan 0.000 0.535 53 I N 0.301 120.937 120.570 0.110 0.000 2.433 53 I HA 0.169 4.332 4.170 -0.013 0.000 0.292 53 I C -0.520 175.674 176.117 0.128 0.000 1.001 53 I CA -0.486 60.838 61.300 0.040 0.000 1.119 53 I CB 2.065 40.075 38.000 0.017 0.000 1.289 53 I HN -0.145 nan 8.210 nan 0.000 0.438 54 S N 4.513 120.246 115.700 0.055 0.000 2.588 54 S HA 0.317 4.779 4.470 -0.013 0.000 0.269 54 S C -1.277 173.036 174.600 -0.480 0.000 1.157 54 S CA -0.746 57.349 58.200 -0.175 0.000 0.824 54 S CB 1.697 64.839 63.200 -0.096 0.000 1.126 54 S HN 0.656 nan 8.310 nan 0.000 0.464 55 E N 2.016 121.628 120.200 -0.980 0.000 2.289 55 E HA 0.348 4.691 4.350 -0.013 0.000 0.278 55 E C 0.178 176.633 176.600 -0.242 0.000 1.032 55 E CA -0.316 55.636 56.400 -0.747 0.000 0.854 55 E CB 0.603 29.809 29.700 -0.824 0.000 1.046 55 E HN 0.650 nan 8.360 nan 0.000 0.409 56 L N 3.837 125.044 121.223 -0.027 0.000 2.347 56 L HA 0.238 4.571 4.340 -0.013 0.000 0.196 56 L C 0.140 177.136 176.870 0.208 0.000 1.072 56 L CA 0.141 55.033 54.840 0.088 0.000 0.817 56 L CB 0.311 42.480 42.059 0.183 0.000 1.029 56 L HN 0.596 nan 8.230 nan 0.000 0.478 57 Y N -0.870 119.453 120.300 0.038 0.000 2.840 57 Y HA 0.131 4.671 4.550 -0.017 0.000 0.324 57 Y C 0.461 176.401 175.900 0.067 0.000 1.378 57 Y CA -1.135 56.994 58.100 0.049 0.000 1.077 57 Y CB 0.681 39.181 38.460 0.068 0.000 1.361 57 Y HN -0.068 nan 8.280 nan 0.000 0.459 58 D N 0.244 120.552 120.400 -0.154 0.000 2.248 58 D HA -0.218 4.414 4.640 -0.013 0.000 0.189 58 D C 1.168 177.501 176.300 0.055 0.000 1.011 58 D CA 1.974 55.934 54.000 -0.065 0.000 0.868 58 D CB 0.150 40.926 40.800 -0.040 0.000 0.931 58 D HN 0.374 nan 8.370 nan 0.000 0.449 59 R N -0.533 120.022 120.500 0.092 0.000 2.476 59 R HA 0.238 4.570 4.340 -0.013 0.000 0.276 59 R C -0.327 176.066 176.300 0.155 0.000 0.941 59 R CA -0.016 56.117 56.100 0.054 0.000 1.088 59 R CB 1.361 31.571 30.300 -0.149 0.000 1.216 59 R HN 0.049 nan 8.270 nan 0.000 0.533 60 V N 0.534 120.582 119.914 0.223 0.000 2.459 60 V HA 0.653 4.766 4.120 -0.013 0.000 0.295 60 V C 0.509 176.785 176.094 0.304 0.000 1.029 60 V CA -0.864 61.598 62.300 0.269 0.000 0.874 60 V CB 1.759 33.739 31.823 0.262 0.000 0.985 60 V HN 0.233 nan 8.190 nan 0.000 0.438 61 G N 2.438 111.475 108.800 0.395 0.000 2.511 61 G HA2 0.752 4.705 3.960 -0.013 0.000 0.318 61 G HA3 0.752 4.705 3.960 -0.013 0.000 0.318 61 G C -1.772 173.345 174.900 0.362 0.000 1.210 61 G CA -0.540 44.805 45.100 0.409 0.000 0.969 61 G HN 0.530 nan 8.290 nan 0.000 0.484 62 F N 0.390 120.283 119.950 -0.094 0.000 2.565 62 F HA 0.754 5.278 4.527 -0.006 0.000 0.313 62 F C -0.321 175.268 175.800 -0.353 0.000 1.091 62 F CA -0.729 57.203 58.000 -0.113 0.000 0.915 62 F CB 2.287 41.254 39.000 -0.055 0.000 1.208 62 F HN 0.772 nan 8.300 nan 0.000 0.453 63 A N 3.745 126.098 122.820 -0.779 0.000 2.488 63 A HA 0.950 5.262 4.320 -0.013 0.000 0.298 63 A C -1.813 175.208 177.584 -0.939 0.000 1.044 63 A CA -0.102 51.545 52.037 -0.649 0.000 0.693 63 A CB 1.265 20.131 19.000 -0.225 0.000 1.272 63 A HN 1.595 nan 8.150 nan 0.000 0.402 64 A N 0.479 122.811 122.820 -0.814 0.000 2.556 64 A HA 0.993 5.305 4.320 -0.013 0.000 0.294 64 A C -0.500 176.670 177.584 -0.690 0.000 1.091 64 A CA -0.057 51.478 52.037 -0.837 0.000 0.704 64 A CB 1.532 19.909 19.000 -1.039 0.000 1.300 64 A HN 2.550 nan 8.150 nan 0.000 0.406 65 A N 0.133 122.708 122.820 -0.408 0.000 2.359 65 A HA 0.957 5.269 4.320 -0.013 0.000 0.303 65 A C 0.288 177.914 177.584 0.070 0.000 1.066 65 A CA 0.325 52.276 52.037 -0.143 0.000 0.730 65 A CB 0.963 19.924 19.000 -0.065 0.000 1.211 65 A HN 2.832 nan 8.150 nan 0.000 0.439 66 G N 0.965 109.912 108.800 0.245 0.000 2.247 66 G HA2 0.162 4.114 3.960 -0.013 0.000 0.229 66 G HA3 0.162 4.114 3.960 -0.013 0.000 0.229 66 G C -0.631 174.476 174.900 0.344 0.000 1.345 66 G CA -0.406 44.862 45.100 0.280 0.000 1.100 66 G HN 0.839 nan 8.290 nan 0.000 0.473 67 K N 0.597 121.104 120.400 0.179 0.000 2.378 67 K HA 0.421 4.734 4.320 -0.013 0.000 0.288 67 K C 1.249 177.700 176.600 -0.248 0.000 1.057 67 K CA -0.243 56.053 56.287 0.014 0.000 0.971 67 K CB 0.150 32.611 32.500 -0.065 0.000 0.975 67 K HN 0.414 nan 8.250 nan 0.000 0.475 68 F N 5.119 124.771 119.950 -0.497 0.000 2.032 68 F HA -0.389 4.130 4.527 -0.013 0.000 0.297 68 F C 1.644 176.951 175.800 -0.822 0.000 1.125 68 F CA 2.756 60.143 58.000 -1.022 0.000 1.202 68 F CB -0.466 38.261 39.000 -0.454 0.000 0.958 68 F HN 0.852 nan 8.300 nan 0.000 0.491 69 N N -0.547 117.943 118.700 -0.350 0.000 2.247 69 N HA -0.238 4.495 4.740 -0.013 0.000 0.189 69 N C 1.426 176.709 175.510 -0.379 0.000 1.009 69 N CA 1.914 54.774 53.050 -0.316 0.000 0.872 69 N CB -0.654 37.767 38.487 -0.111 0.000 0.980 69 N HN 0.573 nan 8.380 nan 0.000 0.436 70 E N -0.387 119.555 120.200 -0.429 0.000 2.086 70 E HA -0.068 4.275 4.350 -0.013 0.000 0.190 70 E C 1.362 177.943 176.600 -0.032 0.000 0.975 70 E CA 0.982 57.160 56.400 -0.371 0.000 0.813 70 E CB -0.156 29.125 29.700 -0.697 0.000 0.768 70 E HN 0.681 nan 8.360 nan 0.000 0.457 71 F N 0.498 120.411 119.950 -0.062 0.000 2.615 71 F HA 0.180 4.700 4.527 -0.013 0.000 0.297 71 F C 1.438 177.197 175.800 -0.068 0.000 1.124 71 F CA 0.515 58.532 58.000 0.028 0.000 1.451 71 F CB -0.379 38.663 39.000 0.070 0.000 1.103 71 F HN -0.154 nan 8.300 nan 0.000 0.569 72 D N 0.379 120.560 120.400 -0.365 0.000 2.194 72 D HA -0.155 4.477 4.640 -0.013 0.000 0.204 72 D C 2.049 178.243 176.300 -0.177 0.000 0.964 72 D CA 0.977 54.746 54.000 -0.386 0.000 0.846 72 D CB -0.270 39.981 40.800 -0.915 0.000 0.962 72 D HN 0.172 nan 8.370 nan 0.000 0.490 73 N N -0.153 118.483 118.700 -0.107 0.000 2.120 73 N HA -0.128 4.604 4.740 -0.013 0.000 0.188 73 N C 1.540 177.091 175.510 0.069 0.000 1.024 73 N CA 0.617 53.675 53.050 0.013 0.000 0.852 73 N CB -0.025 38.532 38.487 0.118 0.000 1.003 73 N HN 0.191 nan 8.380 nan 0.000 0.424 74 L N 1.602 122.907 121.223 0.137 0.000 2.109 74 L HA -0.010 4.323 4.340 -0.013 0.000 0.207 74 L C 2.499 179.449 176.870 0.133 0.000 1.086 74 L CA 1.127 56.094 54.840 0.212 0.000 0.760 74 L CB -0.973 41.227 42.059 0.235 0.000 0.910 74 L HN 0.130 nan 8.230 nan 0.000 0.437 75 R N -0.456 119.941 120.500 -0.172 0.000 2.083 75 R HA -0.161 4.171 4.340 -0.013 0.000 0.237 75 R C 2.392 178.536 176.300 -0.259 0.000 1.137 75 R CA 1.460 57.183 56.100 -0.628 0.000 0.951 75 R CB -0.041 29.852 30.300 -0.678 0.000 0.851 75 R HN 0.265 nan 8.270 nan 0.000 0.434 76 R N -0.860 119.563 120.500 -0.130 0.000 2.075 76 R HA -0.054 4.279 4.340 -0.013 0.000 0.232 76 R C 2.367 178.656 176.300 -0.018 0.000 1.126 76 R CA 1.296 57.357 56.100 -0.067 0.000 0.963 76 R CB -0.435 29.838 30.300 -0.045 0.000 0.858 76 R HN 0.382 nan 8.270 nan 0.000 0.435 77 G N -0.043 108.768 108.800 0.018 0.000 2.422 77 G HA2 -0.191 3.762 3.960 -0.013 0.000 0.218 77 G HA3 -0.191 3.762 3.960 -0.013 0.000 0.218 77 G C 1.440 176.354 174.900 0.024 0.000 1.140 77 G CA 0.766 45.888 45.100 0.037 0.000 0.775 77 G HN 0.452 nan 8.290 nan 0.000 0.545 78 G N 0.884 109.692 108.800 0.013 0.000 2.403 78 G HA2 -0.092 3.861 3.960 -0.013 0.000 0.216 78 G HA3 -0.092 3.861 3.960 -0.013 0.000 0.216 78 G C 1.738 176.659 174.900 0.036 0.000 1.154 78 G CA 0.609 45.671 45.100 -0.063 0.000 0.784 78 G HN 0.428 nan 8.290 nan 0.000 0.538 79 I N 0.100 120.678 120.570 0.013 0.000 2.252 79 I HA -0.152 4.010 4.170 -0.013 0.000 0.245 79 I C 2.803 178.950 176.117 0.051 0.000 1.102 79 I CA 1.227 62.547 61.300 0.033 0.000 1.385 79 I CB -0.061 37.930 38.000 -0.015 0.000 1.064 79 I HN 0.169 nan 8.210 nan 0.000 0.414 80 Q N 0.732 120.557 119.800 0.041 0.000 2.084 80 Q HA -0.252 4.081 4.340 -0.013 0.000 0.202 80 Q C 2.038 178.071 176.000 0.055 0.000 0.978 80 Q CA 1.992 57.818 55.803 0.039 0.000 0.844 80 Q CB -0.438 28.323 28.738 0.038 0.000 0.898 80 Q HN 0.480 nan 8.270 nan 0.000 0.426 81 F N 0.058 119.962 119.950 -0.078 0.000 2.084 81 F HA -0.035 4.483 4.527 -0.016 0.000 0.296 81 F C 1.970 177.706 175.800 -0.107 0.000 1.111 81 F CA 1.578 59.519 58.000 -0.099 0.000 1.224 81 F CB -0.775 38.129 39.000 -0.160 0.000 0.991 81 F HN 0.138 nan 8.300 nan 0.000 0.471 82 A N 0.014 122.804 122.820 -0.049 0.000 1.908 82 A HA -0.215 4.098 4.320 -0.013 0.000 0.218 82 A C 1.981 179.389 177.584 -0.293 0.000 1.181 82 A CA 2.119 54.002 52.037 -0.257 0.000 0.627 82 A CB -1.076 17.868 19.000 -0.094 0.000 0.818 82 A HN 0.466 nan 8.150 nan 0.000 0.445 83 D N -0.962 119.425 120.400 -0.021 0.000 2.144 83 D HA -0.066 4.566 4.640 -0.013 0.000 0.200 83 D C 1.978 178.281 176.300 0.004 0.000 0.978 83 D CA 1.659 55.717 54.000 0.098 0.000 0.833 83 D CB -0.506 40.352 40.800 0.097 0.000 0.961 83 D HN 0.380 nan 8.370 nan 0.000 0.470 84 T N 0.905 115.402 114.554 -0.094 0.000 2.777 84 T HA -0.086 4.256 4.350 -0.013 0.000 0.266 84 T C 1.919 176.546 174.700 -0.121 0.000 1.040 84 T CA 0.720 62.763 62.100 -0.095 0.000 1.141 84 T CB 0.207 68.996 68.868 -0.133 0.000 0.868 84 T HN 0.007 nan 8.240 nan 0.000 0.444 85 R N 0.757 121.076 120.500 -0.302 0.000 2.081 85 R HA 0.042 4.375 4.340 -0.013 0.000 0.235 85 R C 2.765 179.045 176.300 -0.033 0.000 1.131 85 R CA 1.389 57.351 56.100 -0.230 0.000 0.960 85 R CB -1.332 28.651 30.300 -0.528 0.000 0.856 85 R HN 0.484 nan 8.270 nan 0.000 0.436 86 G N -0.322 108.417 108.800 -0.102 0.000 2.418 86 G HA2 -0.312 3.641 3.960 -0.013 0.000 0.217 86 G HA3 -0.312 3.641 3.960 -0.013 0.000 0.217 86 G C 1.435 176.418 174.900 0.139 0.000 1.158 86 G CA 0.519 45.654 45.100 0.058 0.000 0.771 86 G HN 0.318 nan 8.290 nan 0.000 0.545 87 Y N 1.912 122.206 120.300 -0.010 0.000 2.200 87 Y HA 0.077 4.627 4.550 0.001 0.000 0.290 87 Y C 2.926 178.752 175.900 -0.123 0.000 1.137 87 Y CA 1.112 59.188 58.100 -0.041 0.000 1.163 87 Y CB -0.388 38.044 38.460 -0.047 0.000 0.988 87 Y HN 0.242 nan 8.280 nan 0.000 0.518 88 A N -1.078 121.620 122.820 -0.203 0.000 1.902 88 A HA -0.095 4.217 4.320 -0.013 0.000 0.217 88 A C 1.184 178.308 177.584 -0.767 0.000 1.181 88 A CA 1.831 53.532 52.037 -0.561 0.000 0.623 88 A CB -0.788 17.787 19.000 -0.708 0.000 0.818 88 A HN 0.558 nan 8.150 nan 0.000 0.443 89 Y N -1.919 118.312 120.300 -0.114 0.000 2.710 89 Y HA 0.548 5.091 4.550 -0.012 0.000 0.117 89 Y C 0.327 176.184 175.900 -0.072 0.000 0.875 89 Y CA -0.297 57.748 58.100 -0.092 0.000 1.795 89 Y CB -0.017 38.394 38.460 -0.081 0.000 1.154 89 Y HN 0.206 nan 8.280 nan 0.000 0.308 90 D N -1.849 118.652 120.400 0.168 0.000 2.583 90 D HA 0.359 4.992 4.640 -0.013 0.000 0.248 90 D C 0.276 176.657 176.300 0.135 0.000 1.209 90 D CA -0.567 53.496 54.000 0.106 0.000 0.848 90 D CB 1.509 42.351 40.800 0.071 0.000 1.431 90 D HN 0.169 nan 8.370 nan 0.000 0.436 91 R N 0.494 121.113 120.500 0.198 0.000 2.081 91 R HA -0.016 4.316 4.340 -0.013 0.000 0.235 91 R C 1.625 178.109 176.300 0.307 0.000 1.131 91 R CA 0.711 57.031 56.100 0.366 0.000 0.960 91 R CB -0.086 30.436 30.300 0.370 0.000 0.856 91 R HN 0.264 nan 8.270 nan 0.000 0.436 92 R N 0.989 121.594 120.500 0.174 0.000 2.241 92 R HA -0.079 4.254 4.340 -0.013 0.000 0.224 92 R C 0.823 177.169 176.300 0.077 0.000 1.101 92 R CA 0.916 57.063 56.100 0.079 0.000 0.995 92 R CB -0.140 30.106 30.300 -0.091 0.000 0.870 92 R HN 0.369 nan 8.270 nan 0.000 0.463 93 D N 0.273 120.709 120.400 0.061 0.000 2.340 93 D HA 0.013 4.645 4.640 -0.013 0.000 0.220 93 D C 0.098 176.379 176.300 -0.031 0.000 1.039 93 D CA 0.298 54.297 54.000 -0.001 0.000 0.866 93 D CB 0.538 41.320 40.800 -0.030 0.000 0.913 93 D HN -0.092 nan 8.370 nan 0.000 0.523 94 V N 1.698 121.603 119.914 -0.014 0.000 2.383 94 V HA 0.262 4.375 4.120 -0.013 0.000 0.275 94 V C 0.653 176.770 176.094 0.038 0.000 1.036 94 V CA -0.223 62.013 62.300 -0.106 0.000 0.889 94 V CB 1.416 32.975 31.823 -0.439 0.000 0.985 94 V HN 0.130 nan 8.190 nan 0.000 0.459 95 T N 1.310 115.885 114.554 0.035 0.000 2.916 95 T HA 0.557 4.899 4.350 -0.013 0.000 0.292 95 T C 1.170 175.910 174.700 0.066 0.000 1.064 95 T CA 0.038 62.189 62.100 0.084 0.000 1.011 95 T CB 1.884 70.796 68.868 0.072 0.000 1.152 95 T HN 0.605 nan 8.240 nan 0.000 0.510 96 G N 0.177 109.044 108.800 0.111 0.000 2.422 96 G HA2 -0.149 3.803 3.960 -0.013 0.000 0.218 96 G HA3 -0.149 3.803 3.960 -0.013 0.000 0.218 96 G C 1.434 176.218 174.900 -0.192 0.000 1.140 96 G CA 0.564 45.725 45.100 0.101 0.000 0.775 96 G HN 0.831 nan 8.290 nan 0.000 0.545 97 R N 0.114 120.475 120.500 -0.232 0.000 2.081 97 R HA -0.091 4.241 4.340 -0.013 0.000 0.235 97 R C 2.515 178.632 176.300 -0.305 0.000 1.131 97 R CA 1.828 57.648 56.100 -0.466 0.000 0.960 97 R CB -0.361 29.862 30.300 -0.127 0.000 0.856 97 R HN 0.477 nan 8.270 nan 0.000 0.436 98 Q N 0.181 119.897 119.800 -0.141 0.000 2.084 98 Q HA -0.128 4.204 4.340 -0.013 0.000 0.202 98 Q C 2.212 178.130 176.000 -0.137 0.000 0.978 98 Q CA 1.435 57.196 55.803 -0.070 0.000 0.844 98 Q CB 0.046 28.809 28.738 0.041 0.000 0.898 98 Q HN 0.365 nan 8.270 nan 0.000 0.426 99 L N -0.476 120.668 121.223 -0.131 0.000 2.109 99 L HA -0.071 4.261 4.340 -0.013 0.000 0.207 99 L C 2.371 179.088 176.870 -0.255 0.000 1.086 99 L CA 0.915 55.616 54.840 -0.231 0.000 0.760 99 L CB -0.351 41.677 42.059 -0.052 0.000 0.910 99 L HN 0.222 nan 8.230 nan 0.000 0.437 100 A N -0.221 122.484 122.820 -0.191 0.000 1.930 100 A HA -0.226 4.086 4.320 -0.013 0.000 0.217 100 A C 2.150 179.653 177.584 -0.136 0.000 1.175 100 A CA 1.803 53.762 52.037 -0.130 0.000 0.627 100 A CB -0.612 18.107 19.000 -0.468 0.000 0.815 100 A HN 0.428 nan 8.150 nan 0.000 0.443 101 N N 0.118 118.681 118.700 -0.227 0.000 2.084 101 N HA -0.124 4.609 4.740 -0.013 0.000 0.190 101 N C 1.699 177.077 175.510 -0.219 0.000 1.030 101 N CA 1.666 54.601 53.050 -0.190 0.000 0.849 101 N CB -0.339 38.038 38.487 -0.183 0.000 1.012 101 N HN 0.202 nan 8.380 nan 0.000 0.423 102 V N 0.327 120.016 119.914 -0.376 0.000 2.667 102 V HA -0.147 3.966 4.120 -0.013 0.000 0.252 102 V C 1.454 177.333 176.094 -0.358 0.000 1.065 102 V CA 1.145 63.132 62.300 -0.522 0.000 1.083 102 V CB -0.533 30.619 31.823 -1.118 0.000 0.692 102 V HN 0.255 nan 8.190 nan 0.000 0.468 103 Y N 0.295 120.474 120.300 -0.203 0.000 2.286 103 Y HA 0.071 4.613 4.550 -0.014 0.000 0.293 103 Y C 2.446 178.288 175.900 -0.097 0.000 1.124 103 Y CA 0.745 58.779 58.100 -0.110 0.000 1.178 103 Y CB -1.012 37.427 38.460 -0.036 0.000 1.010 103 Y HN 0.278 nan 8.280 nan 0.000 0.536 104 A N -0.235 122.615 122.820 0.049 0.000 1.877 104 A HA -0.269 4.044 4.320 -0.013 0.000 0.216 104 A C 2.227 179.791 177.584 -0.033 0.000 1.186 104 A CA 1.910 53.940 52.037 -0.011 0.000 0.620 104 A CB -0.810 18.164 19.000 -0.043 0.000 0.822 104 A HN 0.499 nan 8.150 nan 0.000 0.443 105 Q N -0.934 118.829 119.800 -0.061 0.000 2.119 105 Q HA -0.145 4.188 4.340 -0.013 0.000 0.201 105 Q C 1.989 177.960 176.000 -0.049 0.000 0.972 105 Q CA 1.965 57.730 55.803 -0.064 0.000 0.847 105 Q CB -0.187 28.493 28.738 -0.097 0.000 0.903 105 Q HN 0.634 nan 8.270 nan 0.000 0.433 106 T N 1.242 115.766 114.554 -0.050 0.000 2.770 106 T HA -0.086 4.256 4.350 -0.013 0.000 0.263 106 T C 1.685 176.364 174.700 -0.035 0.000 1.039 106 T CA 0.623 62.698 62.100 -0.042 0.000 1.142 106 T CB -0.095 68.758 68.868 -0.024 0.000 0.868 106 T HN 0.140 nan 8.240 nan 0.000 0.435 107 L N 1.434 122.658 121.223 0.000 0.000 2.046 107 L HA 0.061 4.393 4.340 -0.013 0.000 0.208 107 L C 2.814 179.712 176.870 0.046 0.000 1.077 107 L CA 1.735 56.580 54.840 0.008 0.000 0.747 107 L CB -1.745 40.330 42.059 0.027 0.000 0.896 107 L HN 0.378 nan 8.230 nan 0.000 0.432 108 G N -1.623 107.191 108.800 0.023 0.000 2.418 108 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.217 108 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.217 108 G C 1.536 176.507 174.900 0.117 0.000 1.158 108 G CA 1.264 46.400 45.100 0.060 0.000 0.771 108 G HN 0.387 nan 8.290 nan 0.000 0.545 109 T N 1.521 116.105 114.554 0.050 0.000 2.746 109 T HA -0.046 4.297 4.350 -0.013 0.000 0.267 109 T C 2.392 177.118 174.700 0.043 0.000 1.039 109 T CA 1.021 63.144 62.100 0.038 0.000 1.142 109 T CB -0.163 68.704 68.868 -0.002 0.000 0.866 109 T HN 0.273 nan 8.240 nan 0.000 0.444 110 I N 0.515 121.094 120.570 0.015 0.000 2.208 110 I HA -0.131 4.031 4.170 -0.013 0.000 0.245 110 I C 2.015 178.192 176.117 0.101 0.000 1.097 110 I CA 1.399 62.693 61.300 -0.010 0.000 1.363 110 I CB -0.408 37.484 38.000 -0.180 0.000 1.051 110 I HN 0.181 nan 8.210 nan 0.000 0.413 111 F N 0.885 120.850 119.950 0.025 0.000 2.795 111 F HA -0.023 4.495 4.527 -0.014 0.000 0.303 111 F C 1.607 177.439 175.800 0.053 0.000 1.186 111 F CA 0.694 58.738 58.000 0.073 0.000 1.415 111 F CB -0.118 38.949 39.000 0.110 0.000 1.106 111 F HN -0.121 nan 8.300 nan 0.000 0.558 112 T N -0.350 114.215 114.554 0.020 0.000 3.138 112 T HA 0.002 4.345 4.350 -0.013 0.000 0.245 112 T C 1.356 176.017 174.700 -0.064 0.000 0.982 112 T CA 0.691 62.766 62.100 -0.042 0.000 1.134 112 T CB 0.155 69.063 68.868 0.066 0.000 1.032 112 T HN 0.448 nan 8.240 nan 0.000 0.442 113 E N 0.641 120.826 120.200 -0.025 0.000 2.526 113 E HA 0.281 4.624 4.350 -0.013 0.000 0.208 113 E C 0.751 177.342 176.600 -0.015 0.000 0.997 113 E CA -0.204 56.183 56.400 -0.023 0.000 0.961 113 E CB 0.545 30.240 29.700 -0.009 0.000 1.030 113 E HN 0.357 nan 8.360 nan 0.000 0.483 114 Q N 0.429 120.224 119.800 -0.007 0.000 2.396 114 Q HA 0.369 4.701 4.340 -0.013 0.000 0.221 114 Q C 1.033 177.040 176.000 0.012 0.000 1.025 114 Q CA 0.347 56.162 55.803 0.020 0.000 0.946 114 Q CB 1.087 29.862 28.738 0.061 0.000 1.224 114 Q HN 0.194 nan 8.270 nan 0.000 0.539 115 A N 2.054 124.891 122.820 0.029 0.000 1.902 115 A HA -0.128 4.184 4.320 -0.013 0.000 0.217 115 A C 0.399 177.988 177.584 0.009 0.000 1.181 115 A CA 1.972 54.018 52.037 0.014 0.000 0.623 115 A CB -0.189 18.824 19.000 0.021 0.000 0.818 115 A HN 0.653 nan 8.150 nan 0.000 0.443 116 K N -1.584 118.838 120.400 0.037 0.000 2.536 116 K HA 0.603 4.915 4.320 -0.013 0.000 0.269 116 K C -3.539 173.121 176.600 0.100 0.000 0.965 116 K CA -2.024 54.284 56.287 0.034 0.000 0.860 116 K CB 1.784 34.298 32.500 0.024 0.000 1.423 116 K HN -0.173 nan 8.250 nan 0.000 0.438 117 P HA 0.106 nan 4.420 nan 0.000 0.274 117 P C -1.252 176.231 177.300 0.305 0.000 1.231 117 P CA -0.233 63.003 63.100 0.228 0.000 0.790 117 P CB 0.163 32.015 31.700 0.254 0.000 0.951 118 Y N 1.187 121.573 120.300 0.143 0.000 2.465 118 Y HA 0.046 4.587 4.550 -0.015 0.000 0.331 118 Y C 1.130 177.103 175.900 0.122 0.000 1.102 118 Y CA 0.136 58.305 58.100 0.115 0.000 1.358 118 Y CB 0.014 38.548 38.460 0.122 0.000 1.213 118 Y HN 0.375 nan 8.280 nan 0.000 0.525 119 E N 3.803 124.068 120.200 0.108 0.000 2.028 119 E HA 0.362 4.704 4.350 -0.013 0.000 0.275 119 E C -0.785 175.893 176.600 0.130 0.000 1.171 119 E CA -0.368 56.079 56.400 0.078 0.000 1.186 119 E CB 0.020 29.727 29.700 0.011 0.000 1.256 119 E HN 0.377 nan 8.360 nan 0.000 0.474 120 V N -1.448 118.587 119.914 0.203 0.000 3.159 120 V HA 0.599 4.711 4.120 -0.013 0.000 0.308 120 V C -0.924 175.269 176.094 0.164 0.000 1.190 120 V CA -1.062 61.363 62.300 0.207 0.000 1.037 120 V CB 2.484 34.467 31.823 0.266 0.000 1.060 120 V HN 0.336 nan 8.190 nan 0.000 0.437 121 E N 1.326 121.567 120.200 0.068 0.000 2.274 121 E HA 0.636 4.979 4.350 -0.013 0.000 0.269 121 E C -2.154 174.367 176.600 -0.131 0.000 0.891 121 E CA -0.650 55.753 56.400 0.005 0.000 0.784 121 E CB 1.997 31.714 29.700 0.028 0.000 1.225 121 E HN 0.700 nan 8.360 nan 0.000 0.412 122 L N 2.812 123.930 121.223 -0.175 0.000 2.334 122 L HA 0.535 4.868 4.340 -0.013 0.000 0.273 122 L C -0.757 175.969 176.870 -0.239 0.000 1.013 122 L CA -0.840 53.793 54.840 -0.346 0.000 0.816 122 L CB 1.682 43.491 42.059 -0.415 0.000 1.278 122 L HN 0.656 nan 8.230 nan 0.000 0.431 123 C N 3.249 122.361 119.300 -0.313 0.000 2.364 123 C HA 0.810 5.263 4.460 -0.013 0.000 0.324 123 C C -0.676 174.321 174.990 0.012 0.000 1.234 123 C CA -0.504 58.467 59.018 -0.078 0.000 1.417 123 C CB 0.633 28.384 27.740 0.017 0.000 2.101 123 C HN 0.522 nan 8.230 nan 0.000 0.466 124 V N 5.932 125.963 119.914 0.196 0.000 2.417 124 V HA 0.810 4.923 4.120 -0.013 0.000 0.291 124 V C 0.485 176.816 176.094 0.395 0.000 1.024 124 V CA -0.038 62.460 62.300 0.329 0.000 0.861 124 V CB 1.357 33.387 31.823 0.346 0.000 0.985 124 V HN 1.117 nan 8.190 nan 0.000 0.436 125 A N 4.233 127.300 122.820 0.412 0.000 2.374 125 A HA 0.881 5.194 4.320 -0.013 0.000 0.317 125 A C -0.669 177.101 177.584 0.310 0.000 1.094 125 A CA -0.610 51.629 52.037 0.335 0.000 0.765 125 A CB 1.652 20.826 19.000 0.290 0.000 1.268 125 A HN 0.796 nan 8.150 nan 0.000 0.438 126 E N 1.045 121.379 120.200 0.223 0.000 2.256 126 E HA 0.572 4.914 4.350 -0.013 0.000 0.268 126 E C -1.090 175.569 176.600 0.099 0.000 0.877 126 E CA -0.667 55.841 56.400 0.180 0.000 0.757 126 E CB 2.028 31.849 29.700 0.202 0.000 1.183 126 E HN 0.762 nan 8.360 nan 0.000 0.418 127 V N 0.446 120.400 119.914 0.066 0.000 3.096 127 V HA 0.904 5.017 4.120 -0.013 0.000 0.319 127 V C 0.257 176.344 176.094 -0.012 0.000 1.103 127 V CA -0.694 61.617 62.300 0.018 0.000 1.016 127 V CB 1.225 33.053 31.823 0.008 0.000 1.090 127 V HN 0.800 nan 8.190 nan 0.000 0.449 128 A N 0.750 123.569 122.820 -0.002 0.000 2.406 128 A HA 0.385 4.697 4.320 -0.013 0.000 0.243 128 A C 0.375 177.963 177.584 0.007 0.000 1.082 128 A CA -0.288 51.767 52.037 0.030 0.000 0.786 128 A CB -0.396 18.629 19.000 0.042 0.000 1.029 128 A HN 1.001 nan 8.150 nan 0.000 0.495 129 H N -0.533 118.587 119.070 0.082 0.000 2.679 129 H HA 0.061 4.609 4.556 -0.013 0.000 0.369 129 H C -0.455 174.954 175.328 0.134 0.000 1.178 129 H CA 0.421 56.537 56.048 0.114 0.000 1.419 129 H CB 0.368 30.192 29.762 0.104 0.000 1.458 129 H HN 0.670 nan 8.280 nan 0.000 0.605 130 Y N 0.655 121.035 120.300 0.135 0.000 2.881 130 Y HA -0.042 4.501 4.550 -0.012 0.000 0.335 130 Y C 1.406 177.349 175.900 0.071 0.000 1.263 130 Y CA 1.325 59.472 58.100 0.078 0.000 1.572 130 Y CB -0.144 38.356 38.460 0.067 0.000 1.237 130 Y HN 0.973 nan 8.280 nan 0.000 0.568 131 G N 3.773 112.300 108.800 -0.454 0.000 2.155 131 G HA2 -0.318 3.635 3.960 -0.013 0.000 0.257 131 G HA3 -0.318 3.635 3.960 -0.013 0.000 0.257 131 G C 0.092 174.908 174.900 -0.139 0.000 0.983 131 G CA 0.367 45.234 45.100 -0.388 0.000 0.676 131 G HN 0.683 nan 8.290 nan 0.000 0.528 132 E N -0.431 119.741 120.200 -0.048 0.000 2.212 132 E HA 0.620 4.963 4.350 -0.013 0.000 0.270 132 E C -0.363 176.233 176.600 -0.007 0.000 0.956 132 E CA -0.365 56.037 56.400 0.003 0.000 0.825 132 E CB 1.337 31.084 29.700 0.077 0.000 1.167 132 E HN 0.053 nan 8.360 nan 0.000 0.400 133 T N 3.039 117.591 114.554 -0.003 0.000 2.821 133 T HA 0.373 4.715 4.350 -0.013 0.000 0.307 133 T C -1.203 173.500 174.700 0.004 0.000 1.034 133 T CA -0.459 61.636 62.100 -0.009 0.000 0.953 133 T CB 0.052 68.909 68.868 -0.019 0.000 0.968 133 T HN 0.348 nan 8.240 nan 0.000 0.462 134 K N 4.149 124.553 120.400 0.005 0.000 2.557 134 K HA 0.366 4.678 4.320 -0.013 0.000 0.257 134 K C -0.671 175.926 176.600 -0.005 0.000 0.933 134 K CA -0.825 55.468 56.287 0.010 0.000 0.820 134 K CB 1.608 34.130 32.500 0.037 0.000 1.330 134 K HN 0.535 nan 8.250 nan 0.000 0.432 135 R N 3.033 123.524 120.500 -0.015 0.000 2.491 135 R HA 0.170 4.503 4.340 -0.013 0.000 0.283 135 R C -2.238 174.041 176.300 -0.035 0.000 1.072 135 R CA -1.501 54.580 56.100 -0.031 0.000 1.048 135 R CB 0.183 30.456 30.300 -0.045 0.000 0.983 135 R HN 0.351 nan 8.270 nan 0.000 0.450 136 P HA -0.058 nan 4.420 nan 0.000 0.266 136 P C -0.907 176.350 177.300 -0.072 0.000 1.195 136 P CA 0.436 63.513 63.100 -0.038 0.000 0.768 136 P CB 0.555 32.231 31.700 -0.039 0.000 0.838 137 E N 1.739 121.904 120.200 -0.057 0.000 2.179 137 E HA 0.500 4.843 4.350 -0.013 0.000 0.275 137 E C -0.856 175.626 176.600 -0.197 0.000 0.945 137 E CA -0.529 55.770 56.400 -0.169 0.000 0.792 137 E CB 0.877 30.532 29.700 -0.076 0.000 1.125 137 E HN 0.301 nan 8.360 nan 0.000 0.397 138 L N 3.742 124.735 121.223 -0.383 0.000 2.381 138 L HA 0.474 4.806 4.340 -0.013 0.000 0.274 138 L C -1.359 175.271 176.870 -0.399 0.000 0.988 138 L CA -0.739 53.958 54.840 -0.238 0.000 0.824 138 L CB 0.904 42.877 42.059 -0.144 0.000 1.263 138 L HN 0.532 nan 8.230 nan 0.000 0.410 139 Y N 1.962 122.273 120.300 0.018 0.000 2.409 139 Y HA 0.563 5.106 4.550 -0.011 0.000 0.343 139 Y C -0.097 175.800 175.900 -0.006 0.000 0.973 139 Y CA -0.723 57.380 58.100 0.004 0.000 1.064 139 Y CB 1.995 40.474 38.460 0.031 0.000 1.207 139 Y HN 0.434 nan 8.280 nan 0.000 0.452 140 R N 3.709 124.275 120.500 0.111 0.000 2.343 140 R HA 0.658 4.991 4.340 -0.013 0.000 0.320 140 R C -1.910 174.406 176.300 0.026 0.000 0.956 140 R CA -0.658 55.464 56.100 0.035 0.000 0.836 140 R CB 0.569 30.863 30.300 -0.010 0.000 1.151 140 R HN 0.739 nan 8.270 nan 0.000 0.450 141 I N 3.723 124.290 120.570 -0.005 0.000 2.406 141 I HA 0.238 4.401 4.170 -0.013 0.000 0.290 141 I C 0.496 176.574 176.117 -0.065 0.000 0.999 141 I CA -0.327 60.957 61.300 -0.027 0.000 1.124 141 I CB 2.085 40.089 38.000 0.005 0.000 1.289 141 I HN 0.650 nan 8.210 nan 0.000 0.441 142 T N 1.366 115.850 114.554 -0.117 0.000 2.923 142 T HA 0.311 4.654 4.350 -0.013 0.000 0.281 142 T C 1.266 175.854 174.700 -0.188 0.000 0.995 142 T CA -0.427 61.573 62.100 -0.167 0.000 0.985 142 T CB 0.562 69.233 68.868 -0.329 0.000 1.114 142 T HN 0.593 nan 8.240 nan 0.000 0.548 143 Y N 0.647 120.930 120.300 -0.029 0.000 2.228 143 Y HA -0.172 4.370 4.550 -0.014 0.000 0.285 143 Y C 1.751 177.596 175.900 -0.092 0.000 1.178 143 Y CA 1.666 59.769 58.100 0.004 0.000 1.202 143 Y CB -1.073 37.422 38.460 0.058 0.000 0.974 143 Y HN 0.683 nan 8.280 nan 0.000 0.527 144 D N -0.823 119.197 120.400 -0.634 0.000 2.339 144 D HA 0.147 4.779 4.640 -0.013 0.000 0.217 144 D C 1.775 177.833 176.300 -0.403 0.000 1.050 144 D CA 0.699 54.242 54.000 -0.761 0.000 0.856 144 D CB 0.085 40.228 40.800 -1.095 0.000 0.922 144 D HN 0.594 nan 8.370 nan 0.000 0.518 145 G N 0.144 108.787 108.800 -0.262 0.000 2.176 145 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.232 145 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.232 145 G C 0.194 175.005 174.900 -0.149 0.000 0.986 145 G CA 0.133 45.145 45.100 -0.147 0.000 0.643 145 G HN 0.386 nan 8.290 nan 0.000 0.522 146 S N 0.127 115.699 115.700 -0.215 0.000 2.549 146 S HA 0.541 5.004 4.470 -0.013 0.000 0.283 146 S C 0.229 174.762 174.600 -0.112 0.000 1.320 146 S CA 0.166 58.265 58.200 -0.169 0.000 1.058 146 S CB 1.865 64.934 63.200 -0.219 0.000 0.882 146 S HN 0.732 nan 8.310 nan 0.000 0.498 147 I N 2.152 122.683 120.570 -0.065 0.000 2.406 147 I HA 0.668 4.830 4.170 -0.013 0.000 0.290 147 I C -0.509 175.611 176.117 0.005 0.000 0.999 147 I CA -0.707 60.584 61.300 -0.016 0.000 1.124 147 I CB 1.090 39.090 38.000 0.000 0.000 1.289 147 I HN 0.693 nan 8.210 nan 0.000 0.441 148 A N 5.538 128.373 122.820 0.025 0.000 2.350 148 A HA 0.554 4.866 4.320 -0.013 0.000 0.324 148 A C -1.376 176.227 177.584 0.031 0.000 1.118 148 A CA -0.572 51.467 52.037 0.003 0.000 0.783 148 A CB 1.300 20.277 19.000 -0.039 0.000 1.236 148 A HN 0.696 nan 8.150 nan 0.000 0.457 149 D N 1.771 122.154 120.400 -0.028 0.000 2.344 149 D HA 0.497 5.130 4.640 -0.013 0.000 0.239 149 D C -0.824 175.345 176.300 -0.219 0.000 1.064 149 D CA -0.051 53.863 54.000 -0.143 0.000 0.829 149 D CB 1.229 41.973 40.800 -0.095 0.000 1.129 149 D HN 0.378 nan 8.370 nan 0.000 0.506 150 E N 4.125 124.147 120.200 -0.296 0.000 2.176 150 E HA 0.320 4.662 4.350 -0.013 0.000 0.267 150 E C -1.528 174.861 176.600 -0.352 0.000 0.893 150 E CA -1.719 54.497 56.400 -0.306 0.000 0.761 150 E CB 2.350 31.866 29.700 -0.308 0.000 1.133 150 E HN 0.246 nan 8.360 nan 0.000 0.409 151 P HA -0.121 nan 4.420 nan 0.000 0.216 151 P C 0.275 177.199 177.300 -0.627 0.000 1.153 151 P CA 1.531 64.330 63.100 -0.501 0.000 0.844 151 P CB 0.414 31.772 31.700 -0.569 0.000 0.787 152 H N -1.598 117.246 119.070 -0.376 0.000 2.430 152 H HA 0.300 4.849 4.556 -0.012 0.000 0.297 152 H C 0.513 175.695 175.328 -0.243 0.000 1.016 152 H CA 0.248 56.040 56.048 -0.427 0.000 1.294 152 H CB 0.138 29.405 29.762 -0.825 0.000 1.465 152 H HN 0.149 nan 8.280 nan 0.000 0.547 153 F N -1.855 117.987 119.950 -0.180 0.000 2.693 153 F HA 0.634 5.153 4.527 -0.013 0.000 0.309 153 F C -1.870 173.885 175.800 -0.076 0.000 1.129 153 F CA -1.545 56.393 58.000 -0.104 0.000 0.948 153 F CB 1.147 40.093 39.000 -0.091 0.000 1.315 153 F HN -0.308 nan 8.300 nan 0.000 0.447 154 V N 2.299 122.323 119.914 0.183 0.000 2.588 154 V HA 0.739 4.852 4.120 -0.013 0.000 0.304 154 V C -0.920 175.272 176.094 0.164 0.000 1.042 154 V CA -0.828 61.537 62.300 0.108 0.000 0.877 154 V CB 1.883 33.728 31.823 0.038 0.000 0.996 154 V HN 0.793 nan 8.190 nan 0.000 0.425 155 V N 5.670 125.670 119.914 0.143 0.000 2.540 155 V HA 0.656 4.768 4.120 -0.013 0.000 0.302 155 V C -0.282 175.848 176.094 0.059 0.000 1.035 155 V CA -0.439 61.925 62.300 0.107 0.000 0.873 155 V CB 1.695 33.592 31.823 0.122 0.000 0.992 155 V HN 0.876 nan 8.190 nan 0.000 0.428 156 M N 2.645 122.267 119.600 0.037 0.000 2.501 156 M HA 0.780 5.252 4.480 -0.013 0.000 0.293 156 M C 0.231 176.541 176.300 0.016 0.000 1.192 156 M CA -0.284 55.026 55.300 0.016 0.000 0.886 156 M CB 2.472 35.060 32.600 -0.021 0.000 1.710 156 M HN 1.000 nan 8.290 nan 0.000 0.457 157 G N 0.971 109.787 108.800 0.026 0.000 2.757 157 G HA2 0.295 4.248 3.960 -0.013 0.000 0.686 157 G HA3 0.295 4.248 3.960 -0.013 0.000 0.686 157 G C 0.151 175.071 174.900 0.034 0.000 1.452 157 G CA -0.073 45.047 45.100 0.033 0.000 0.922 157 G HN 1.679 nan 8.290 nan 0.000 0.588 158 G N -0.115 108.706 108.800 0.035 0.000 2.552 158 G HA2 0.160 4.113 3.960 -0.013 0.000 0.265 158 G HA3 0.160 4.113 3.960 -0.013 0.000 0.265 158 G C 0.469 175.386 174.900 0.028 0.000 1.234 158 G CA 0.808 45.926 45.100 0.030 0.000 0.944 158 G HN 2.351 nan 8.290 nan 0.000 0.568 159 T N 1.150 115.719 114.554 0.024 0.000 2.863 159 T HA 0.463 4.805 4.350 -0.013 0.000 0.299 159 T C 1.803 176.518 174.700 0.025 0.000 0.973 159 T CA 0.821 62.934 62.100 0.023 0.000 0.994 159 T CB 0.676 69.555 68.868 0.017 0.000 0.961 159 T HN 1.196 nan 8.240 nan 0.000 0.552 160 T N 0.870 115.442 114.554 0.031 0.000 2.812 160 T HA -0.116 4.226 4.350 -0.013 0.000 0.264 160 T C 1.618 176.341 174.700 0.037 0.000 1.042 160 T CA 0.702 62.824 62.100 0.037 0.000 1.140 160 T CB -0.207 68.689 68.868 0.046 0.000 0.870 160 T HN 0.411 nan 8.240 nan 0.000 0.445 161 E N 2.462 122.682 120.200 0.033 0.000 2.085 161 E HA -0.029 4.314 4.350 -0.013 0.000 0.194 161 E C -0.395 176.218 176.600 0.022 0.000 0.994 161 E CA 1.527 57.946 56.400 0.031 0.000 0.801 161 E CB -1.456 28.259 29.700 0.026 0.000 0.743 161 E HN 0.497 nan 8.360 nan 0.000 0.453 162 P HA -0.069 nan 4.420 nan 0.000 0.217 162 P C 1.018 178.315 177.300 -0.005 0.000 1.151 162 P CA 1.006 64.109 63.100 0.005 0.000 0.828 162 P CB 0.090 31.792 31.700 0.003 0.000 0.788 163 I N -0.806 119.763 120.570 -0.003 0.000 2.286 163 I HA -0.155 4.008 4.170 -0.013 0.000 0.245 163 I C 2.294 178.387 176.117 -0.040 0.000 1.104 163 I CA 1.244 62.533 61.300 -0.020 0.000 1.397 163 I CB -0.863 37.134 38.000 -0.005 0.000 1.072 163 I HN -0.108 nan 8.210 nan 0.000 0.417 164 A N 1.065 123.890 122.820 0.007 0.000 1.930 164 A HA -0.157 4.155 4.320 -0.013 0.000 0.217 164 A C 2.073 179.668 177.584 0.018 0.000 1.175 164 A CA 1.565 53.633 52.037 0.053 0.000 0.627 164 A CB -0.526 18.555 19.000 0.134 0.000 0.815 164 A HN 0.398 nan 8.150 nan 0.000 0.443 165 N N 0.199 118.905 118.700 0.010 0.000 2.300 165 N HA -0.010 4.722 4.740 -0.013 0.000 0.179 165 N C 1.805 177.299 175.510 -0.028 0.000 1.016 165 N CA 1.242 54.295 53.050 0.005 0.000 0.876 165 N CB -0.347 38.147 38.487 0.011 0.000 0.979 165 N HN 0.449 nan 8.380 nan 0.000 0.432 166 A N 0.664 123.456 122.820 -0.047 0.000 2.066 166 A HA 0.047 4.359 4.320 -0.013 0.000 0.218 166 A C 2.274 179.799 177.584 -0.098 0.000 1.157 166 A CA 0.624 52.625 52.037 -0.059 0.000 0.670 166 A CB -0.318 18.652 19.000 -0.051 0.000 0.804 166 A HN 0.163 nan 8.150 nan 0.000 0.453 167 L N -1.277 119.841 121.223 -0.175 0.000 2.168 167 L HA 0.008 4.341 4.340 -0.013 0.000 0.203 167 L C 2.472 179.185 176.870 -0.262 0.000 1.078 167 L CA 0.981 55.633 54.840 -0.314 0.000 0.780 167 L CB -0.191 41.465 42.059 -0.672 0.000 0.939 167 L HN 0.303 nan 8.230 nan 0.000 0.451 168 K N -0.148 120.153 120.400 -0.165 0.000 2.209 168 K HA -0.225 4.087 4.320 -0.013 0.000 0.204 168 K C 1.903 178.519 176.600 0.026 0.000 1.048 168 K CA 1.200 57.502 56.287 0.026 0.000 0.940 168 K CB 0.163 32.726 32.500 0.105 0.000 0.729 168 K HN 0.270 nan 8.250 nan 0.000 0.451 169 E N -0.550 119.645 120.200 -0.008 0.000 2.216 169 E HA 0.001 4.343 4.350 -0.013 0.000 0.192 169 E C 0.679 177.273 176.600 -0.010 0.000 0.973 169 E CA 0.496 56.894 56.400 -0.005 0.000 0.851 169 E CB 0.400 30.092 29.700 -0.013 0.000 0.804 169 E HN 0.090 nan 8.360 nan 0.000 0.477 170 S N -0.105 115.579 115.700 -0.026 0.000 2.557 170 S HA 0.087 4.549 4.470 -0.013 0.000 0.223 170 S C -0.228 174.345 174.600 -0.044 0.000 0.969 170 S CA -0.436 57.739 58.200 -0.041 0.000 0.927 170 S CB -0.013 63.150 63.200 -0.062 0.000 0.806 170 S HN 0.228 nan 8.310 nan 0.000 0.489 171 Y N 2.813 123.049 120.300 -0.106 0.000 2.316 171 Y HA 0.555 5.098 4.550 -0.013 0.000 0.331 171 Y C 0.133 176.004 175.900 -0.050 0.000 1.083 171 Y CA -0.713 57.337 58.100 -0.084 0.000 1.206 171 Y CB 0.368 38.780 38.460 -0.080 0.000 1.195 171 Y HN 0.172 nan 8.280 nan 0.000 0.497 172 A N 4.841 127.293 122.820 -0.615 0.000 2.423 172 A HA 0.469 4.782 4.320 -0.013 0.000 0.304 172 A C 0.477 177.829 177.584 -0.387 0.000 1.104 172 A CA -0.710 51.131 52.037 -0.326 0.000 0.757 172 A CB 1.141 20.008 19.000 -0.222 0.000 1.313 172 A HN 0.768 nan 8.150 nan 0.000 0.423 173 E N 0.676 120.846 120.200 -0.050 0.000 2.028 173 E HA -0.104 4.239 4.350 -0.013 0.000 0.191 173 E C 0.002 176.622 176.600 0.034 0.000 0.988 173 E CA 1.446 57.904 56.400 0.097 0.000 0.799 173 E CB -0.013 29.764 29.700 0.129 0.000 0.755 173 E HN 0.635 nan 8.360 nan 0.000 0.447 174 N N -0.015 118.680 118.700 -0.008 0.000 2.598 174 N HA 0.260 4.992 4.740 -0.013 0.000 0.309 174 N C -1.042 174.470 175.510 0.004 0.000 1.645 174 N CA -0.027 53.025 53.050 0.002 0.000 0.936 174 N CB 0.937 39.426 38.487 0.004 0.000 1.323 174 N HN 0.075 nan 8.380 nan 0.000 0.497 175 A N -0.145 122.661 122.820 -0.024 0.000 2.507 175 A HA 0.293 4.606 4.320 -0.013 0.000 0.235 175 A C 0.962 178.598 177.584 0.086 0.000 1.070 175 A CA 0.007 52.033 52.037 -0.019 0.000 0.768 175 A CB 0.205 19.141 19.000 -0.107 0.000 1.011 175 A HN 0.324 nan 8.150 nan 0.000 0.502 176 S N -0.194 115.531 115.700 0.042 0.000 2.624 176 S HA 0.229 4.691 4.470 -0.013 0.000 0.263 176 S C 1.260 175.850 174.600 -0.018 0.000 1.287 176 S CA -0.068 58.175 58.200 0.073 0.000 0.990 176 S CB 0.357 63.568 63.200 0.018 0.000 0.950 176 S HN 1.062 nan 8.310 nan 0.000 0.561 177 L N 3.077 124.266 121.223 -0.057 0.000 2.046 177 L HA -0.010 4.322 4.340 -0.013 0.000 0.208 177 L C 2.389 179.110 176.870 -0.248 0.000 1.077 177 L CA 2.505 57.136 54.840 -0.348 0.000 0.747 177 L CB -1.519 40.431 42.059 -0.181 0.000 0.896 177 L HN 0.900 nan 8.230 nan 0.000 0.432 178 T N -0.800 113.678 114.554 -0.127 0.000 2.746 178 T HA -0.138 4.205 4.350 -0.013 0.000 0.267 178 T C 1.492 176.132 174.700 -0.101 0.000 1.039 178 T CA 1.425 63.467 62.100 -0.097 0.000 1.142 178 T CB -0.408 68.426 68.868 -0.057 0.000 0.866 178 T HN 0.376 nan 8.240 nan 0.000 0.444 179 D N 1.597 121.939 120.400 -0.098 0.000 2.097 179 D HA 0.046 4.678 4.640 -0.013 0.000 0.197 179 D C 2.448 178.675 176.300 -0.122 0.000 0.984 179 D CA 1.258 55.201 54.000 -0.094 0.000 0.826 179 D CB -0.552 40.201 40.800 -0.078 0.000 0.973 179 D HN 0.417 nan 8.370 nan 0.000 0.460 180 A N 0.758 123.480 122.820 -0.163 0.000 1.969 180 A HA -0.115 4.197 4.320 -0.013 0.000 0.218 180 A C 2.135 179.618 177.584 -0.169 0.000 1.169 180 A CA 0.830 52.757 52.037 -0.184 0.000 0.635 180 A CB -0.580 18.270 19.000 -0.251 0.000 0.810 180 A HN 0.210 nan 8.150 nan 0.000 0.445 181 L N -0.253 120.861 121.223 -0.181 0.000 2.056 181 L HA -0.074 4.258 4.340 -0.013 0.000 0.207 181 L C 2.406 179.222 176.870 -0.091 0.000 1.078 181 L CA 1.813 56.572 54.840 -0.135 0.000 0.749 181 L CB -0.536 41.443 42.059 -0.133 0.000 0.901 181 L HN 0.326 nan 8.230 nan 0.000 0.433 182 R N -0.644 119.804 120.500 -0.087 0.000 2.075 182 R HA -0.059 4.274 4.340 -0.013 0.000 0.232 182 R C 2.298 178.558 176.300 -0.066 0.000 1.126 182 R CA 1.737 57.797 56.100 -0.067 0.000 0.963 182 R CB -0.429 29.834 30.300 -0.061 0.000 0.858 182 R HN 0.385 nan 8.270 nan 0.000 0.435 183 I N 0.479 121.001 120.570 -0.080 0.000 2.361 183 I HA -0.262 3.900 4.170 -0.013 0.000 0.251 183 I C 2.457 178.529 176.117 -0.075 0.000 1.133 183 I CA 1.177 62.428 61.300 -0.082 0.000 1.413 183 I CB -0.229 37.709 38.000 -0.103 0.000 1.073 183 I HN 0.209 nan 8.210 nan 0.000 0.424 184 A N 0.146 122.924 122.820 -0.071 0.000 1.878 184 A HA -0.067 4.246 4.320 -0.013 0.000 0.213 184 A C 2.375 179.934 177.584 -0.042 0.000 1.192 184 A CA 0.988 52.992 52.037 -0.055 0.000 0.619 184 A CB -0.801 18.171 19.000 -0.047 0.000 0.837 184 A HN 0.169 nan 8.150 nan 0.000 0.446 185 V N 0.301 120.190 119.914 -0.041 0.000 2.332 185 V HA -0.283 3.830 4.120 -0.013 0.000 0.248 185 V C 3.043 179.119 176.094 -0.029 0.000 1.055 185 V CA 2.033 64.315 62.300 -0.030 0.000 1.038 185 V CB -1.275 30.530 31.823 -0.030 0.000 0.651 185 V HN 0.596 nan 8.190 nan 0.000 0.450 186 A N -0.053 122.744 122.820 -0.037 0.000 1.902 186 A HA -0.091 4.222 4.320 -0.013 0.000 0.217 186 A C 2.429 179.991 177.584 -0.037 0.000 1.181 186 A CA 2.020 54.035 52.037 -0.036 0.000 0.623 186 A CB -0.760 18.215 19.000 -0.041 0.000 0.818 186 A HN 0.577 nan 8.150 nan 0.000 0.443 187 A N -0.204 122.588 122.820 -0.047 0.000 1.933 187 A HA -0.031 4.282 4.320 -0.013 0.000 0.218 187 A C 2.149 179.713 177.584 -0.034 0.000 1.175 187 A CA 1.443 53.448 52.037 -0.053 0.000 0.628 187 A CB -0.582 18.369 19.000 -0.082 0.000 0.814 187 A HN 0.480 nan 8.150 nan 0.000 0.444 188 L N -0.979 120.229 121.223 -0.025 0.000 2.046 188 L HA -0.205 4.128 4.340 -0.013 0.000 0.208 188 L C 2.855 179.720 176.870 -0.008 0.000 1.077 188 L CA 1.488 56.322 54.840 -0.011 0.000 0.747 188 L CB -0.547 41.509 42.059 -0.004 0.000 0.896 188 L HN 0.384 nan 8.230 nan 0.000 0.432 189 R N 0.091 120.584 120.500 -0.011 0.000 2.096 189 R HA -0.119 4.213 4.340 -0.013 0.000 0.235 189 R C 2.430 178.725 176.300 -0.008 0.000 1.127 189 R CA 1.259 57.354 56.100 -0.009 0.000 0.968 189 R CB -0.524 29.769 30.300 -0.011 0.000 0.861 189 R HN 0.343 nan 8.270 nan 0.000 0.440 190 A N 1.325 124.137 122.820 -0.013 0.000 1.933 190 A HA -0.017 4.295 4.320 -0.013 0.000 0.218 190 A C 1.428 179.009 177.584 -0.006 0.000 1.175 190 A CA 1.508 53.538 52.037 -0.012 0.000 0.628 190 A CB -0.668 18.321 19.000 -0.019 0.000 0.814 190 A HN 0.411 nan 8.150 nan 0.000 0.444 206 A N 0.147 122.971 122.820 0.007 0.000 2.498 206 A HA 0.510 4.822 4.320 -0.013 0.000 0.239 206 A C 1.174 178.764 177.584 0.011 0.000 1.068 206 A CA 1.281 53.323 52.037 0.009 0.000 0.766 206 A CB 0.409 19.413 19.000 0.006 0.000 1.003 206 A HN 1.851 nan 8.150 nan 0.000 0.497 207 S N -0.274 115.434 115.700 0.014 0.000 2.765 207 S HA -0.129 4.333 4.470 -0.013 0.000 0.266 207 S C -0.074 174.540 174.600 0.022 0.000 1.302 207 S CA 1.186 59.396 58.200 0.016 0.000 1.274 207 S CB -1.866 61.341 63.200 0.011 0.000 1.559 207 S HN 0.820 nan 8.310 nan 0.000 0.658 208 L N 1.480 122.716 121.223 0.023 0.000 2.385 208 L HA 0.614 4.946 4.340 -0.013 0.000 0.273 208 L C -0.217 176.675 176.870 0.037 0.000 0.990 208 L CA -0.429 54.427 54.840 0.027 0.000 0.821 208 L CB 1.853 43.922 42.059 0.018 0.000 1.279 208 L HN 0.285 nan 8.230 nan 0.000 0.412 209 E N 2.549 122.779 120.200 0.050 0.000 2.145 209 E HA 0.585 4.927 4.350 -0.013 0.000 0.270 209 E C -1.708 174.935 176.600 0.071 0.000 0.906 209 E CA -0.530 55.909 56.400 0.066 0.000 0.761 209 E CB 2.129 31.878 29.700 0.083 0.000 1.116 209 E HN 0.275 nan 8.360 nan 0.000 0.408 210 V N 2.742 122.693 119.914 0.062 0.000 2.638 210 V HA 0.835 4.948 4.120 -0.013 0.000 0.306 210 V C -0.699 175.422 176.094 0.046 0.000 1.052 210 V CA -0.516 61.820 62.300 0.061 0.000 0.885 210 V CB 1.584 33.419 31.823 0.021 0.000 0.999 210 V HN 0.806 nan 8.190 nan 0.000 0.424 211 A N 3.839 126.712 122.820 0.089 0.000 2.587 211 A HA 1.006 5.319 4.320 -0.013 0.000 0.293 211 A C -1.129 176.511 177.584 0.093 0.000 1.087 211 A CA -0.564 51.467 52.037 -0.010 0.000 0.692 211 A CB 2.303 21.242 19.000 -0.102 0.000 1.291 211 A HN 1.567 nan 8.150 nan 0.000 0.407 212 V N -1.319 118.562 119.914 -0.054 0.000 2.876 212 V HA 0.722 4.835 4.120 -0.013 0.000 0.312 212 V C -0.729 175.408 176.094 0.071 0.000 1.085 212 V CA -0.767 61.580 62.300 0.078 0.000 0.945 212 V CB 1.682 33.569 31.823 0.107 0.000 1.017 212 V HN 0.775 nan 8.190 nan 0.000 0.428 213 L N 2.654 123.987 121.223 0.183 0.000 2.272 213 L HA 0.473 4.806 4.340 -0.013 0.000 0.284 213 L C -0.512 176.426 176.870 0.112 0.000 1.045 213 L CA -0.101 54.856 54.840 0.196 0.000 0.842 213 L CB 0.968 43.169 42.059 0.236 0.000 1.224 213 L HN 0.799 nan 8.230 nan 0.000 0.430 214 D N 2.568 123.025 120.400 0.093 0.000 2.347 214 D HA 0.270 4.903 4.640 -0.013 0.000 0.235 214 D C 0.871 177.207 176.300 0.061 0.000 1.149 214 D CA -0.102 53.939 54.000 0.069 0.000 0.850 214 D CB 1.964 42.806 40.800 0.070 0.000 1.061 214 D HN 0.536 nan 8.370 nan 0.000 0.487 215 A N 4.571 127.408 122.820 0.029 0.000 1.933 215 A HA -0.207 4.106 4.320 -0.013 0.000 0.218 215 A C 1.943 179.622 177.584 0.158 0.000 1.175 215 A CA 0.994 53.066 52.037 0.057 0.000 0.628 215 A CB -0.473 18.523 19.000 -0.008 0.000 0.814 215 A HN 0.757 nan 8.150 nan 0.000 0.444 216 N N -0.364 118.424 118.700 0.147 0.000 2.520 216 N HA -0.082 4.650 4.740 -0.013 0.000 0.185 216 N C 0.087 175.725 175.510 0.214 0.000 1.068 216 N CA 0.076 53.284 53.050 0.263 0.000 0.911 216 N CB -0.041 38.551 38.487 0.175 0.000 0.961 216 N HN 0.327 nan 8.380 nan 0.000 0.446 217 R N 0.994 121.547 120.500 0.089 0.000 2.491 217 R HA 0.059 4.391 4.340 -0.013 0.000 0.283 217 R C -1.562 174.646 176.300 -0.152 0.000 1.072 217 R CA -1.252 54.826 56.100 -0.037 0.000 1.048 217 R CB 0.559 30.864 30.300 0.008 0.000 0.983 217 R HN 0.150 nan 8.270 nan 0.000 0.450 218 P HA -0.107 nan 4.420 nan 0.000 0.215 218 P C 0.914 178.144 177.300 -0.118 0.000 1.157 218 P CA 1.376 64.192 63.100 -0.472 0.000 0.863 218 P CB 0.298 31.751 31.700 -0.412 0.000 0.787 219 R N -1.688 118.774 120.500 -0.063 0.000 2.411 219 R HA 0.217 4.550 4.340 -0.013 0.000 0.176 219 R C 0.291 176.594 176.300 0.006 0.000 1.072 219 R CA -0.051 56.049 56.100 -0.001 0.000 1.132 219 R CB 0.551 30.842 30.300 -0.014 0.000 1.203 219 R HN -0.089 nan 8.270 nan 0.000 0.537 220 R N 1.026 121.526 120.500 -0.000 0.000 2.205 220 R HA 0.309 4.642 4.340 -0.013 0.000 0.342 220 R C 0.451 176.796 176.300 0.076 0.000 1.058 220 R CA 0.168 56.287 56.100 0.031 0.000 0.904 220 R CB 1.635 31.952 30.300 0.029 0.000 1.089 220 R HN 0.332 nan 8.270 nan 0.000 0.471 221 A N 4.547 127.429 122.820 0.105 0.000 1.930 221 A HA -0.127 4.185 4.320 -0.013 0.000 0.217 221 A C 0.651 178.343 177.584 0.181 0.000 1.175 221 A CA 0.573 52.686 52.037 0.127 0.000 0.627 221 A CB -0.172 18.902 19.000 0.124 0.000 0.815 221 A HN 0.654 nan 8.150 nan 0.000 0.443 222 F N 0.883 120.886 119.950 0.089 0.000 2.578 222 F HA 0.342 4.864 4.527 -0.008 0.000 0.381 222 F C 0.720 176.573 175.800 0.089 0.000 1.069 222 F CA 0.453 58.520 58.000 0.113 0.000 1.231 222 F CB 0.267 39.328 39.000 0.101 0.000 1.086 222 F HN 0.229 nan 8.300 nan 0.000 0.564 223 R N 6.151 126.403 120.500 -0.412 0.000 2.548 223 R HA 0.405 4.737 4.340 -0.013 0.000 0.280 223 R C -1.241 174.805 176.300 -0.423 0.000 1.061 223 R CA -0.872 55.078 56.100 -0.250 0.000 0.915 223 R CB 1.289 31.538 30.300 -0.084 0.000 1.210 223 R HN 0.721 nan 8.270 nan 0.000 0.442 224 R N 4.134 124.502 120.500 -0.220 0.000 2.297 224 R HA 0.397 4.730 4.340 -0.013 0.000 0.308 224 R C -0.356 175.907 176.300 -0.063 0.000 1.029 224 R CA -0.461 55.555 56.100 -0.140 0.000 0.929 224 R CB 1.125 31.432 30.300 0.012 0.000 1.046 224 R HN 0.482 nan 8.270 nan 0.000 0.461 225 I N 2.241 122.781 120.570 -0.049 0.000 2.337 225 I HA 0.148 4.310 4.170 -0.013 0.000 0.285 225 I C 0.349 176.462 176.117 -0.007 0.000 1.041 225 I CA -0.057 61.227 61.300 -0.026 0.000 1.199 225 I CB 1.643 39.622 38.000 -0.034 0.000 1.370 225 I HN 0.455 nan 8.210 nan 0.000 0.470 226 T N 3.559 118.114 114.554 0.002 0.000 2.930 226 T HA 0.678 5.021 4.350 -0.013 0.000 0.290 226 T C 0.810 175.515 174.700 0.007 0.000 1.052 226 T CA 0.582 62.688 62.100 0.011 0.000 1.017 226 T CB 1.544 70.425 68.868 0.022 0.000 1.137 226 T HN 0.886 nan 8.240 nan 0.000 0.511 227 G N 2.593 111.399 108.800 0.009 0.000 2.690 227 G HA2 -0.391 3.562 3.960 -0.013 0.000 0.334 227 G HA3 -0.391 3.562 3.960 -0.013 0.000 0.334 227 G C 1.530 176.431 174.900 0.002 0.000 1.250 227 G CA 2.194 47.298 45.100 0.006 0.000 0.994 227 G HN 1.760 nan 8.290 nan 0.000 0.549 228 S N 0.530 116.232 115.700 0.002 0.000 2.370 228 S HA 0.092 4.554 4.470 -0.013 0.000 0.226 228 S C 2.667 177.266 174.600 -0.002 0.000 1.033 228 S CA 2.583 60.783 58.200 0.000 0.000 1.011 228 S CB -0.753 62.448 63.200 0.002 0.000 0.852 228 S HN 1.965 nan 8.310 nan 0.000 0.457 229 A N 1.197 124.016 122.820 -0.002 0.000 2.015 229 A HA 0.184 4.497 4.320 -0.013 0.000 0.219 229 A C 2.166 179.744 177.584 -0.010 0.000 1.163 229 A CA 1.286 53.320 52.037 -0.005 0.000 0.646 229 A CB -0.624 18.374 19.000 -0.003 0.000 0.806 229 A HN 0.497 nan 8.150 nan 0.000 0.448 230 L N -0.934 120.283 121.223 -0.010 0.000 2.131 230 L HA -0.009 4.324 4.340 -0.013 0.000 0.206 230 L C 2.314 179.175 176.870 -0.015 0.000 1.087 230 L CA 2.238 57.069 54.840 -0.014 0.000 0.767 230 L CB -0.625 41.429 42.059 -0.009 0.000 0.917 230 L HN 0.418 nan 8.230 nan 0.000 0.441 231 Q N -0.099 119.694 119.800 -0.010 0.000 2.079 231 Q HA -0.072 4.260 4.340 -0.013 0.000 0.200 231 Q C 2.178 178.171 176.000 -0.013 0.000 0.974 231 Q CA 1.890 57.687 55.803 -0.010 0.000 0.840 231 Q CB -0.403 28.331 28.738 -0.007 0.000 0.898 231 Q HN 0.570 nan 8.270 nan 0.000 0.430 232 A N -0.371 122.441 122.820 -0.012 0.000 2.076 232 A HA -0.128 4.184 4.320 -0.013 0.000 0.220 232 A C 1.567 179.141 177.584 -0.017 0.000 1.160 232 A CA 1.214 53.243 52.037 -0.012 0.000 0.653 232 A CB -0.250 18.745 19.000 -0.009 0.000 0.801 232 A HN 0.403 nan 8.150 nan 0.000 0.455 233 L N -3.012 118.198 121.223 -0.023 0.000 2.445 233 L HA 0.372 4.704 4.340 -0.013 0.000 0.207 233 L C 0.711 177.560 176.870 -0.034 0.000 1.053 233 L CA 0.527 55.348 54.840 -0.031 0.000 0.841 233 L CB -1.162 40.873 42.059 -0.041 0.000 1.074 233 L HN 0.395 nan 8.230 nan 0.000 0.479 234 L N 0.000 121.203 121.223 -0.033 0.000 2.949 234 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 234 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 234 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502