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 1gdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASG SSSDRKGLDL DATA SEQUENCE LRMKVEEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE GEMGKMVVTI LSAVAQAERQ RILERTNEGR QEAMAKGVVF GRKRKIDRDA DATA SEQUENCE VLNMWQQGLG ASHISKTMNI ARSTVYKVIN ESN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.101 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.091 0.000 1.302 2 R N 0.629 120.958 120.500 -0.285 0.000 2.854 2 R HA 0.890 5.231 4.340 0.001 0.000 0.271 2 R C -1.771 174.176 176.300 -0.589 0.000 0.994 2 R CA -1.083 54.718 56.100 -0.498 0.000 0.945 2 R CB 2.302 32.111 30.300 -0.819 0.000 1.194 2 R HN 0.809 nan 8.270 nan 0.000 0.476 3 L N 2.359 123.267 121.223 -0.524 0.000 2.294 3 L HA 0.529 4.870 4.340 0.001 0.000 0.283 3 L C -1.616 175.090 176.870 -0.272 0.000 1.015 3 L CA -0.083 54.562 54.840 -0.325 0.000 0.831 3 L CB 0.517 42.485 42.059 -0.151 0.000 1.217 3 L HN 0.381 nan 8.230 nan 0.000 0.420 4 F N 2.504 122.441 119.950 -0.021 0.000 2.557 4 F HA 0.908 5.436 4.527 0.001 0.000 0.336 4 F C 0.914 176.726 175.800 0.020 0.000 1.058 4 F CA -0.865 57.148 58.000 0.022 0.000 0.988 4 F CB 1.960 40.920 39.000 -0.067 0.000 1.275 4 F HN 0.522 nan 8.300 nan 0.000 0.488 5 G N -0.404 108.609 108.800 0.354 0.000 2.605 5 G HA2 0.563 4.523 3.960 0.001 0.000 0.296 5 G HA3 0.563 4.523 3.960 0.001 0.000 0.296 5 G C -2.636 172.454 174.900 0.317 0.000 1.304 5 G CA -0.573 44.666 45.100 0.232 0.000 0.941 5 G HN 0.476 nan 8.290 nan 0.000 0.475 6 Y N -0.286 120.054 120.300 0.066 0.000 2.571 6 Y HA 0.703 5.253 4.550 0.000 0.000 0.341 6 Y C -0.917 175.021 175.900 0.063 0.000 1.076 6 Y CA -0.958 57.186 58.100 0.073 0.000 1.029 6 Y CB 2.355 40.820 38.460 0.009 0.000 1.308 6 Y HN 1.111 nan 8.280 nan 0.000 0.461 7 A N 5.326 127.649 122.820 -0.829 0.000 2.485 7 A HA 0.615 4.935 4.320 0.001 0.000 0.285 7 A C -1.584 175.573 177.584 -0.711 0.000 1.045 7 A CA -0.765 50.919 52.037 -0.587 0.000 0.792 7 A CB 1.187 20.049 19.000 -0.229 0.000 1.307 7 A HN 0.796 nan 8.150 nan 0.000 0.406 8 R N 1.991 122.190 120.500 -0.502 0.000 2.404 8 R HA 0.661 5.002 4.340 0.001 0.000 0.291 8 R C -1.178 175.043 176.300 -0.131 0.000 1.025 8 R CA -0.215 55.737 56.100 -0.246 0.000 0.991 8 R CB 1.036 31.293 30.300 -0.072 0.000 1.053 8 R HN 0.471 nan 8.270 nan 0.000 0.479 9 V N 3.756 123.624 119.914 -0.077 0.000 2.459 9 V HA 0.294 4.414 4.120 0.001 0.000 0.295 9 V C -0.175 175.906 176.094 -0.020 0.000 1.029 9 V CA -0.770 61.502 62.300 -0.047 0.000 0.874 9 V CB 1.720 33.519 31.823 -0.041 0.000 0.985 9 V HN 1.008 nan 8.190 nan 0.000 0.438 10 S N 2.464 118.155 115.700 -0.015 0.000 2.616 10 S HA 0.600 5.071 4.470 0.001 0.000 0.277 10 S C 0.737 175.334 174.600 -0.005 0.000 1.234 10 S CA 0.359 58.556 58.200 -0.006 0.000 1.028 10 S CB 1.480 64.677 63.200 -0.004 0.000 0.988 10 S HN 0.983 nan 8.310 nan 0.000 0.522 11 T N 0.982 115.536 114.554 -0.002 0.000 13.467 11 T HA -0.263 4.088 4.350 0.001 0.000 0.419 11 T C 0.554 175.253 174.700 -0.002 0.000 1.441 11 T CA 1.901 64.001 62.100 -0.001 0.000 2.354 11 T CB -1.863 67.003 68.868 -0.002 0.000 2.797 11 T HN 1.358 nan 8.240 nan 0.000 0.557 12 S N -1.199 114.498 115.700 -0.005 0.000 2.627 12 S HA 0.370 4.841 4.470 0.001 0.000 0.270 12 S C 0.389 174.984 174.600 -0.009 0.000 1.147 12 S CA 0.738 58.935 58.200 -0.005 0.000 0.944 12 S CB 0.373 63.572 63.200 -0.003 0.000 1.201 12 S HN 0.717 nan 8.310 nan 0.000 0.479 13 Q N 1.486 121.281 119.800 -0.008 0.000 2.250 13 Q HA -0.312 4.028 4.340 0.001 0.000 0.215 13 Q C 1.795 177.788 176.000 -0.011 0.000 1.002 13 Q CA 2.898 58.695 55.803 -0.011 0.000 0.910 13 Q CB -0.798 27.934 28.738 -0.009 0.000 0.939 13 Q HN 0.673 nan 8.270 nan 0.000 0.416 14 Q N 0.915 120.709 119.800 -0.009 0.000 2.084 14 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 14 Q C 1.961 177.956 176.000 -0.010 0.000 0.978 14 Q CA 2.058 57.856 55.803 -0.008 0.000 0.844 14 Q CB -0.748 27.987 28.738 -0.006 0.000 0.898 14 Q HN 0.478 nan 8.270 nan 0.000 0.426 15 S N 2.143 117.837 115.700 -0.010 0.000 2.383 15 S HA -0.058 4.412 4.470 0.001 0.000 0.227 15 S C 2.031 176.621 174.600 -0.017 0.000 1.026 15 S CA 0.955 59.148 58.200 -0.012 0.000 0.981 15 S CB -0.539 62.654 63.200 -0.012 0.000 0.818 15 S HN 0.430 nan 8.310 nan 0.000 0.472 16 L N 2.778 123.988 121.223 -0.021 0.000 1.951 16 L HA -0.271 4.070 4.340 0.001 0.000 0.222 16 L C 1.845 178.700 176.870 -0.025 0.000 1.078 16 L CA 2.150 56.973 54.840 -0.028 0.000 0.778 16 L CB -0.808 41.234 42.059 -0.028 0.000 0.893 16 L HN 0.173 nan 8.230 nan 0.000 0.436 17 D N 0.020 120.409 120.400 -0.019 0.000 2.191 17 D HA -0.276 4.364 4.640 0.001 0.000 0.195 17 D C 2.227 178.519 176.300 -0.012 0.000 1.003 17 D CA 2.297 56.288 54.000 -0.015 0.000 0.867 17 D CB -0.275 40.517 40.800 -0.012 0.000 0.926 17 D HN 0.562 nan 8.370 nan 0.000 0.450 18 I N 1.048 121.611 120.570 -0.012 0.000 2.226 18 I HA -0.268 3.903 4.170 0.001 0.000 0.245 18 I C 2.581 178.693 176.117 -0.009 0.000 1.100 18 I CA 0.980 62.275 61.300 -0.008 0.000 1.374 18 I CB -0.235 37.761 38.000 -0.007 0.000 1.057 18 I HN -0.038 nan 8.210 nan 0.000 0.413 19 Q N 0.119 119.909 119.800 -0.015 0.000 2.079 19 Q HA -0.122 4.219 4.340 0.001 0.000 0.200 19 Q C 2.437 178.428 176.000 -0.014 0.000 0.974 19 Q CA 1.198 56.990 55.803 -0.018 0.000 0.840 19 Q CB -0.821 27.895 28.738 -0.037 0.000 0.898 19 Q HN 0.397 nan 8.270 nan 0.000 0.430 20 V N 1.450 121.354 119.914 -0.017 0.000 2.720 20 V HA -0.241 3.880 4.120 0.001 0.000 0.256 20 V C 2.462 178.555 176.094 -0.001 0.000 1.082 20 V CA 1.760 64.055 62.300 -0.009 0.000 1.101 20 V CB -0.256 31.559 31.823 -0.014 0.000 0.693 20 V HN 0.192 nan 8.190 nan 0.000 0.479 21 R N 0.778 121.276 120.500 -0.003 0.000 2.075 21 R HA 0.120 4.461 4.340 0.001 0.000 0.226 21 R C 2.159 178.461 176.300 0.004 0.000 1.114 21 R CA 1.893 57.993 56.100 0.000 0.000 0.972 21 R CB -1.025 29.274 30.300 -0.001 0.000 0.869 21 R HN 0.427 nan 8.270 nan 0.000 0.437 22 A N 0.779 123.602 122.820 0.004 0.000 1.908 22 A HA -0.098 4.222 4.320 0.001 0.000 0.218 22 A C 2.227 179.818 177.584 0.011 0.000 1.181 22 A CA 1.567 53.608 52.037 0.007 0.000 0.627 22 A CB -0.686 18.319 19.000 0.008 0.000 0.818 22 A HN 0.363 nan 8.150 nan 0.000 0.445 23 L N -0.979 120.252 121.223 0.014 0.000 2.141 23 L HA -0.166 4.175 4.340 0.001 0.000 0.209 23 L C 2.558 179.442 176.870 0.022 0.000 1.094 23 L CA 1.399 56.252 54.840 0.022 0.000 0.763 23 L CB -0.351 41.728 42.059 0.034 0.000 0.908 23 L HN 0.363 nan 8.230 nan 0.000 0.437 24 K N -0.241 120.169 120.400 0.018 0.000 2.062 24 K HA -0.140 4.181 4.320 0.001 0.000 0.205 24 K C 1.559 178.166 176.600 0.011 0.000 1.051 24 K CA 1.167 57.463 56.287 0.015 0.000 0.941 24 K CB -0.075 32.431 32.500 0.011 0.000 0.719 24 K HN 0.192 nan 8.250 nan 0.000 0.440 25 D N 0.564 120.969 120.400 0.009 0.000 2.264 25 D HA -0.089 4.551 4.640 0.001 0.000 0.208 25 D C 1.547 177.851 176.300 0.006 0.000 0.966 25 D CA 0.728 54.732 54.000 0.007 0.000 0.864 25 D CB 0.079 40.883 40.800 0.006 0.000 0.933 25 D HN 0.200 nan 8.370 nan 0.000 0.499 26 A N -0.660 122.165 122.820 0.008 0.000 1.975 26 A HA 0.368 4.689 4.320 0.001 0.000 0.215 26 A C 1.903 179.490 177.584 0.004 0.000 1.170 26 A CA 1.614 53.655 52.037 0.006 0.000 0.656 26 A CB 0.134 19.139 19.000 0.008 0.000 0.821 26 A HN 0.289 nan 8.150 nan 0.000 0.449 27 G N -2.368 106.436 108.800 0.007 0.000 2.318 27 G HA2 -0.101 3.860 3.960 0.001 0.000 0.172 27 G HA3 -0.101 3.860 3.960 0.001 0.000 0.172 27 G C 0.133 175.040 174.900 0.011 0.000 1.002 27 G CA -0.105 44.998 45.100 0.005 0.000 0.697 27 G HN 0.683 nan 8.290 nan 0.000 0.483 28 V N 1.726 121.654 119.914 0.023 0.000 2.673 28 V HA 0.271 4.392 4.120 0.001 0.000 0.303 28 V C 1.145 177.269 176.094 0.050 0.000 1.046 28 V CA 0.505 62.832 62.300 0.046 0.000 1.126 28 V CB 1.278 33.148 31.823 0.078 0.000 0.934 28 V HN 0.500 nan 8.190 nan 0.000 0.487 29 K N 3.983 124.420 120.400 0.061 0.000 2.416 29 K HA 0.259 4.579 4.320 0.001 0.000 0.283 29 K C 1.245 177.881 176.600 0.060 0.000 1.037 29 K CA 0.445 56.764 56.287 0.054 0.000 0.995 29 K CB 0.680 33.217 32.500 0.062 0.000 0.938 29 K HN 0.829 nan 8.250 nan 0.000 0.475 30 A N 4.134 126.974 122.820 0.033 0.000 2.204 30 A HA -0.213 4.108 4.320 0.001 0.000 0.220 30 A C 1.450 179.036 177.584 0.002 0.000 1.165 30 A CA 1.970 54.017 52.037 0.017 0.000 0.671 30 A CB -0.716 18.288 19.000 0.006 0.000 0.792 30 A HN 0.988 nan 8.150 nan 0.000 0.473 31 N N -1.654 117.054 118.700 0.014 0.000 2.227 31 N HA 0.021 4.761 4.740 0.001 0.000 0.196 31 N C 0.942 176.440 175.510 -0.019 0.000 1.142 31 N CA -0.098 52.938 53.050 -0.024 0.000 0.887 31 N CB -0.078 38.403 38.487 -0.010 0.000 1.022 31 N HN 0.425 nan 8.380 nan 0.000 0.500 32 R N 0.662 121.230 120.500 0.113 0.000 2.568 32 R HA 0.406 4.746 4.340 0.001 0.000 0.288 32 R C -0.226 176.314 176.300 0.400 0.000 1.077 32 R CA -0.080 56.224 56.100 0.339 0.000 1.102 32 R CB 0.278 30.858 30.300 0.466 0.000 1.278 32 R HN 0.234 nan 8.270 nan 0.000 0.560 33 I N 0.800 121.458 120.570 0.147 0.000 2.412 33 I HA 0.318 4.488 4.170 0.001 0.000 0.296 33 I C -0.678 175.487 176.117 0.081 0.000 0.987 33 I CA -0.734 60.688 61.300 0.202 0.000 1.180 33 I CB 1.289 39.338 38.000 0.082 0.000 1.340 33 I HN -0.165 nan 8.210 nan 0.000 0.455 34 F N 2.854 122.862 119.950 0.098 0.000 2.507 34 F HA 0.513 5.040 4.527 0.001 0.000 0.325 34 F C 0.420 176.320 175.800 0.167 0.000 1.116 34 F CA -0.768 57.315 58.000 0.139 0.000 0.930 34 F CB 2.181 41.275 39.000 0.156 0.000 1.146 34 F HN 0.344 nan 8.300 nan 0.000 0.447 35 T N -1.346 113.328 114.554 0.200 0.000 2.924 35 T HA 0.756 5.107 4.350 0.001 0.000 0.291 35 T C -1.475 173.276 174.700 0.086 0.000 1.045 35 T CA -0.769 61.345 62.100 0.023 0.000 1.015 35 T CB 2.517 71.368 68.868 -0.027 0.000 1.103 35 T HN 0.313 nan 8.240 nan 0.000 0.496 36 D N 0.635 121.025 120.400 -0.016 0.000 2.855 36 D HA 0.336 4.977 4.640 0.001 0.000 0.241 36 D C -0.967 175.337 176.300 0.007 0.000 1.277 36 D CA -0.547 53.491 54.000 0.064 0.000 0.918 36 D CB 2.187 43.102 40.800 0.193 0.000 1.462 36 D HN 0.511 nan 8.370 nan 0.000 0.559 37 K N 1.069 121.481 120.400 0.019 0.000 2.316 37 K HA 0.478 4.799 4.320 0.001 0.000 0.289 37 K C 0.085 176.697 176.600 0.021 0.000 1.070 37 K CA -0.424 55.868 56.287 0.008 0.000 0.928 37 K CB 0.738 33.243 32.500 0.008 0.000 1.039 37 K HN 0.452 nan 8.250 nan 0.000 0.480 38 A N 3.907 126.737 122.820 0.016 0.000 2.899 38 A HA -0.046 4.274 4.320 0.001 0.000 0.290 38 A C 1.094 178.693 177.584 0.025 0.000 1.768 38 A CA 0.289 52.342 52.037 0.027 0.000 1.304 38 A CB -0.589 18.424 19.000 0.020 0.000 0.990 38 A HN 0.914 nan 8.150 nan 0.000 0.596 39 S N 1.637 117.356 115.700 0.031 0.000 2.380 39 S HA -0.071 4.399 4.470 0.001 0.000 0.229 39 S C 2.157 176.771 174.600 0.022 0.000 1.043 39 S CA 1.670 59.886 58.200 0.026 0.000 1.038 39 S CB -0.544 62.674 63.200 0.030 0.000 0.872 39 S HN 2.034 nan 8.310 nan 0.000 0.456 40 G N 1.237 110.052 108.800 0.025 0.000 4.825 40 G HA2 -0.463 3.498 3.960 0.001 0.000 0.224 40 G HA3 -0.463 3.498 3.960 0.001 0.000 0.224 40 G C 1.415 176.327 174.900 0.019 0.000 1.356 40 G CA 1.818 46.931 45.100 0.021 0.000 0.966 40 G HN 1.086 nan 8.290 nan 0.000 0.690 41 S N 0.595 116.305 115.700 0.016 0.000 2.378 41 S HA 0.019 4.489 4.470 0.001 0.000 0.229 41 S C 1.425 176.033 174.600 0.014 0.000 1.052 41 S CA 2.466 60.674 58.200 0.014 0.000 1.084 41 S CB -0.767 62.441 63.200 0.012 0.000 0.950 41 S HN 2.385 nan 8.310 nan 0.000 0.440 42 S N -0.355 115.355 115.700 0.017 0.000 2.634 42 S HA 0.692 5.162 4.470 0.001 0.000 0.296 42 S C -0.757 173.855 174.600 0.020 0.000 1.104 42 S CA -0.861 57.348 58.200 0.016 0.000 0.920 42 S CB 1.977 65.186 63.200 0.014 0.000 1.111 42 S HN 0.198 nan 8.310 nan 0.000 0.493 43 S N 2.097 117.808 115.700 0.017 0.000 2.642 43 S HA 0.273 4.743 4.470 0.001 0.000 0.309 43 S C 0.241 174.852 174.600 0.018 0.000 1.125 43 S CA -0.609 57.602 58.200 0.019 0.000 1.055 43 S CB -0.220 62.987 63.200 0.013 0.000 1.157 43 S HN 0.799 nan 8.310 nan 0.000 0.513 44 D N 2.245 122.660 120.400 0.026 0.000 3.208 44 D HA 0.031 4.671 4.640 0.001 0.000 0.281 44 D C -0.329 175.992 176.300 0.034 0.000 1.328 44 D CA -0.359 53.656 54.000 0.025 0.000 1.102 44 D CB -0.128 40.688 40.800 0.026 0.000 1.267 44 D HN 0.376 nan 8.370 nan 0.000 0.405 45 R N 1.764 122.298 120.500 0.056 0.000 2.994 45 R HA -0.163 4.178 4.340 0.001 0.000 0.267 45 R C 1.228 177.574 176.300 0.077 0.000 0.914 45 R CA 0.826 56.976 56.100 0.084 0.000 0.668 45 R CB -1.568 28.780 30.300 0.080 0.000 1.524 45 R HN 0.566 nan 8.270 nan 0.000 0.478 46 K N -0.291 120.157 120.400 0.080 0.000 1.985 46 K HA -0.127 4.194 4.320 0.001 0.000 0.210 46 K C 2.010 178.677 176.600 0.112 0.000 1.047 46 K CA 1.484 57.816 56.287 0.075 0.000 0.932 46 K CB -0.294 32.242 32.500 0.061 0.000 0.716 46 K HN 0.381 nan 8.250 nan 0.000 0.439 47 G N 1.785 110.686 108.800 0.169 0.000 2.469 47 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 47 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 47 G C 1.496 176.555 174.900 0.265 0.000 1.150 47 G CA 0.985 46.251 45.100 0.277 0.000 0.763 47 G HN 0.247 nan 8.290 nan 0.000 0.561 48 L N 0.958 122.266 121.223 0.142 0.000 2.027 48 L HA 0.033 4.373 4.340 0.001 0.000 0.206 48 L C 2.014 178.825 176.870 -0.098 0.000 1.074 48 L CA 1.998 56.765 54.840 -0.122 0.000 0.745 48 L CB -0.569 41.387 42.059 -0.173 0.000 0.898 48 L HN 0.078 nan 8.230 nan 0.000 0.433 49 D N -0.710 119.672 120.400 -0.029 0.000 2.265 49 D HA -0.174 4.466 4.640 0.001 0.000 0.208 49 D C 2.292 178.571 176.300 -0.036 0.000 0.977 49 D CA 1.018 54.993 54.000 -0.041 0.000 0.871 49 D CB -0.037 40.755 40.800 -0.014 0.000 0.925 49 D HN 0.362 nan 8.370 nan 0.000 0.485 50 L N -0.217 121.010 121.223 0.008 0.000 2.049 50 L HA -0.027 4.313 4.340 0.001 0.000 0.203 50 L C 2.456 179.241 176.870 -0.142 0.000 1.074 50 L CA 0.370 55.238 54.840 0.046 0.000 0.749 50 L CB -0.189 42.027 42.059 0.262 0.000 0.907 50 L HN 0.058 nan 8.230 nan 0.000 0.439 51 L N -0.127 120.843 121.223 -0.422 0.000 2.013 51 L HA -0.286 4.054 4.340 0.001 0.000 0.212 51 L C 2.772 179.432 176.870 -0.350 0.000 1.073 51 L CA 1.568 55.895 54.840 -0.855 0.000 0.753 51 L CB -0.259 41.270 42.059 -0.883 0.000 0.890 51 L HN 0.252 nan 8.230 nan 0.000 0.432 52 R N -1.031 119.370 120.500 -0.165 0.000 2.249 52 R HA -0.209 4.131 4.340 0.001 0.000 0.230 52 R C 2.028 178.274 176.300 -0.090 0.000 1.121 52 R CA 1.490 57.531 56.100 -0.099 0.000 0.997 52 R CB -0.152 30.022 30.300 -0.210 0.000 0.867 52 R HN 0.480 nan 8.270 nan 0.000 0.465 53 M N -0.192 119.349 119.600 -0.098 0.000 2.552 53 M HA -0.017 4.464 4.480 0.001 0.000 0.264 53 M C 1.951 178.230 176.300 -0.036 0.000 1.159 53 M CA 1.159 56.426 55.300 -0.055 0.000 1.176 53 M CB 0.329 32.906 32.600 -0.038 0.000 1.327 53 M HN -0.160 nan 8.290 nan 0.000 0.481 54 K N 0.940 121.287 120.400 -0.088 0.000 2.296 54 K HA 0.022 4.342 4.320 0.001 0.000 0.200 54 K C 0.221 176.868 176.600 0.079 0.000 1.048 54 K CA 0.563 56.827 56.287 -0.039 0.000 0.966 54 K CB -0.034 32.375 32.500 -0.151 0.000 0.754 54 K HN 0.381 nan 8.250 nan 0.000 0.466 55 V N 1.282 121.232 119.914 0.061 0.000 2.614 55 V HA 0.202 4.323 4.120 0.001 0.000 0.291 55 V C -0.449 175.726 176.094 0.135 0.000 1.049 55 V CA -0.637 61.790 62.300 0.212 0.000 1.038 55 V CB 1.064 33.018 31.823 0.219 0.000 0.980 55 V HN 0.305 nan 8.190 nan 0.000 0.481 56 E N 1.970 122.247 120.200 0.127 0.000 2.392 56 E HA 0.477 4.828 4.350 0.001 0.000 0.269 56 E C -0.520 176.116 176.600 0.060 0.000 0.924 56 E CA -1.008 55.436 56.400 0.074 0.000 0.784 56 E CB 1.789 31.525 29.700 0.059 0.000 1.292 56 E HN 0.782 nan 8.360 nan 0.000 0.447 57 E N -0.090 120.135 120.200 0.041 0.000 2.604 57 E HA -0.037 4.313 4.350 0.001 0.000 0.267 57 E C 0.603 177.211 176.600 0.013 0.000 0.970 57 E CA 1.983 58.400 56.400 0.029 0.000 0.956 57 E CB 0.034 29.745 29.700 0.019 0.000 0.939 57 E HN 0.857 nan 8.360 nan 0.000 0.465 58 G N 4.011 112.813 108.800 0.003 0.000 2.284 58 G HA2 -0.231 3.730 3.960 0.001 0.000 0.230 58 G HA3 -0.231 3.730 3.960 0.001 0.000 0.230 58 G C 0.048 174.921 174.900 -0.046 0.000 1.021 58 G CA 0.172 45.260 45.100 -0.020 0.000 0.619 58 G HN 0.652 nan 8.290 nan 0.000 0.510 59 D N 0.066 120.439 120.400 -0.045 0.000 2.346 59 D HA 0.468 5.109 4.640 0.001 0.000 0.236 59 D C 0.402 176.636 176.300 -0.109 0.000 1.259 59 D CA 0.483 54.420 54.000 -0.106 0.000 0.898 59 D CB 1.359 42.125 40.800 -0.055 0.000 1.178 59 D HN 0.355 nan 8.370 nan 0.000 0.457 60 V N 1.264 121.079 119.914 -0.165 0.000 2.686 60 V HA 0.370 4.491 4.120 0.001 0.000 0.306 60 V C -0.125 175.883 176.094 -0.143 0.000 1.065 60 V CA -0.661 61.550 62.300 -0.149 0.000 0.894 60 V CB 1.798 33.540 31.823 -0.134 0.000 1.004 60 V HN 0.313 nan 8.190 nan 0.000 0.424 61 I N 5.306 125.764 120.570 -0.185 0.000 2.404 61 I HA 0.473 4.643 4.170 0.001 0.000 0.293 61 I C -1.034 174.969 176.117 -0.190 0.000 0.992 61 I CA -0.727 60.469 61.300 -0.174 0.000 1.149 61 I CB 1.861 39.634 38.000 -0.378 0.000 1.315 61 I HN 0.314 nan 8.210 nan 0.000 0.446 62 L N 6.937 128.102 121.223 -0.097 0.000 2.325 62 L HA 0.695 5.036 4.340 0.001 0.000 0.278 62 L C -0.467 176.365 176.870 -0.063 0.000 1.023 62 L CA -0.536 54.245 54.840 -0.099 0.000 0.811 62 L CB 1.834 43.870 42.059 -0.038 0.000 1.249 62 L HN 0.364 nan 8.230 nan 0.000 0.431 63 V N 3.357 123.216 119.914 -0.091 0.000 2.969 63 V HA 0.377 4.498 4.120 0.001 0.000 0.304 63 V C 0.588 176.714 176.094 0.054 0.000 1.192 63 V CA -0.699 61.600 62.300 -0.002 0.000 0.962 63 V CB 2.115 33.953 31.823 0.026 0.000 1.045 63 V HN 0.720 nan 8.190 nan 0.000 0.428 64 K N 3.459 123.902 120.400 0.071 0.000 2.034 64 K HA -0.099 4.222 4.320 0.001 0.000 0.214 64 K C 0.451 177.139 176.600 0.147 0.000 1.051 64 K CA 2.224 58.561 56.287 0.083 0.000 0.931 64 K CB -0.321 32.209 32.500 0.050 0.000 0.715 64 K HN 0.839 nan 8.250 nan 0.000 0.446 65 K N -1.720 118.802 120.400 0.202 0.000 2.575 65 K HA 0.230 4.550 4.320 0.001 0.000 0.279 65 K C 0.791 177.534 176.600 0.238 0.000 0.969 65 K CA -0.636 55.781 56.287 0.216 0.000 0.868 65 K CB 0.881 33.431 32.500 0.083 0.000 1.457 65 K HN -0.231 nan 8.250 nan 0.000 0.426 66 L N 0.773 121.973 121.223 -0.038 0.000 2.040 66 L HA -0.340 4.000 4.340 0.001 0.000 0.228 66 L C 1.367 178.256 176.870 0.031 0.000 1.092 66 L CA 2.448 57.141 54.840 -0.245 0.000 0.805 66 L CB -0.941 40.862 42.059 -0.427 0.000 0.905 66 L HN 0.922 nan 8.230 nan 0.000 0.443 67 D N -1.124 119.284 120.400 0.015 0.000 2.396 67 D HA -0.079 4.561 4.640 0.001 0.000 0.255 67 D C 1.345 177.688 176.300 0.072 0.000 1.224 67 D CA 0.276 54.301 54.000 0.042 0.000 0.894 67 D CB -0.014 40.794 40.800 0.014 0.000 0.939 67 D HN 0.195 nan 8.370 nan 0.000 0.506 68 R N -0.286 120.286 120.500 0.121 0.000 2.509 68 R HA 0.214 4.554 4.340 0.001 0.000 0.297 68 R C 0.999 177.405 176.300 0.176 0.000 0.951 68 R CA -0.181 55.973 56.100 0.091 0.000 1.103 68 R CB 0.323 30.660 30.300 0.061 0.000 1.283 68 R HN 0.283 nan 8.270 nan 0.000 0.534 69 L N -0.615 120.782 121.223 0.289 0.000 2.642 69 L HA 0.383 4.723 4.340 0.001 0.000 0.233 69 L C 0.166 177.232 176.870 0.327 0.000 1.077 69 L CA 0.753 55.842 54.840 0.415 0.000 0.879 69 L CB 0.562 42.880 42.059 0.432 0.000 1.151 69 L HN 0.106 nan 8.230 nan 0.000 0.495 70 G N -0.839 108.094 108.800 0.221 0.000 2.708 70 G HA2 0.424 4.385 3.960 0.001 0.000 0.289 70 G HA3 0.424 4.385 3.960 0.001 0.000 0.289 70 G C -0.061 174.903 174.900 0.107 0.000 1.416 70 G CA -0.538 44.657 45.100 0.157 0.000 0.829 70 G HN -0.073 nan 8.290 nan 0.000 0.480 71 R N -0.836 119.713 120.500 0.082 0.000 2.009 71 R HA 0.183 4.523 4.340 0.001 0.000 0.213 71 R C 0.235 176.560 176.300 0.041 0.000 1.297 71 R CA 0.225 56.359 56.100 0.057 0.000 1.008 71 R CB -0.032 30.298 30.300 0.049 0.000 0.852 71 R HN 0.531 nan 8.270 nan 0.000 0.475 72 D N 0.202 120.623 120.400 0.035 0.000 2.229 72 D HA 0.012 4.652 4.640 0.001 0.000 0.249 72 D C 0.799 177.114 176.300 0.025 0.000 1.027 72 D CA 0.063 54.078 54.000 0.024 0.000 0.923 72 D CB 1.814 42.626 40.800 0.019 0.000 1.174 72 D HN 0.243 nan 8.370 nan 0.000 0.443 73 T N 1.048 115.611 114.554 0.015 0.000 2.680 73 T HA -0.281 4.070 4.350 0.001 0.000 0.268 73 T C 1.892 176.603 174.700 0.018 0.000 1.033 73 T CA 1.661 63.768 62.100 0.011 0.000 1.152 73 T CB -0.491 68.377 68.868 0.000 0.000 0.859 73 T HN 0.441 nan 8.240 nan 0.000 0.452 74 A N 1.786 124.616 122.820 0.016 0.000 1.978 74 A HA -0.143 4.178 4.320 0.001 0.000 0.220 74 A C 2.138 179.735 177.584 0.022 0.000 1.170 74 A CA 2.106 54.152 52.037 0.016 0.000 0.636 74 A CB -1.103 17.903 19.000 0.011 0.000 0.810 74 A HN 0.626 nan 8.150 nan 0.000 0.448 75 D N -0.805 119.613 120.400 0.029 0.000 2.117 75 D HA -0.119 4.522 4.640 0.001 0.000 0.198 75 D C 2.038 178.371 176.300 0.054 0.000 0.982 75 D CA 1.543 55.565 54.000 0.037 0.000 0.828 75 D CB -0.201 40.628 40.800 0.048 0.000 0.967 75 D HN 0.465 nan 8.370 nan 0.000 0.464 76 M N -0.280 119.361 119.600 0.068 0.000 2.086 76 M HA -0.120 4.360 4.480 0.001 0.000 0.261 76 M C 2.243 178.595 176.300 0.086 0.000 1.067 76 M CA 1.028 56.388 55.300 0.099 0.000 1.116 76 M CB -0.319 32.331 32.600 0.085 0.000 1.348 76 M HN 0.112 nan 8.290 nan 0.000 0.407 77 I N 0.164 120.766 120.570 0.053 0.000 2.065 77 I HA -0.392 3.778 4.170 0.001 0.000 0.236 77 I C 2.502 178.643 176.117 0.039 0.000 1.028 77 I CA 1.741 63.067 61.300 0.042 0.000 1.299 77 I CB -0.566 37.448 38.000 0.024 0.000 1.015 77 I HN 0.327 nan 8.210 nan 0.000 0.396 78 Q N -0.086 119.726 119.800 0.020 0.000 2.167 78 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 78 Q C 1.973 177.962 176.000 -0.019 0.000 0.970 78 Q CA 1.114 56.916 55.803 -0.003 0.000 0.855 78 Q CB -0.359 28.369 28.738 -0.016 0.000 0.911 78 Q HN 0.361 nan 8.270 nan 0.000 0.438 79 L N 0.009 121.233 121.223 0.002 0.000 2.042 79 L HA -0.143 4.198 4.340 0.001 0.000 0.210 79 L C 1.736 178.639 176.870 0.054 0.000 1.076 79 L CA 1.670 56.498 54.840 -0.020 0.000 0.749 79 L CB -0.385 41.715 42.059 0.068 0.000 0.893 79 L HN 0.266 nan 8.230 nan 0.000 0.432 80 I N -1.027 119.634 120.570 0.153 0.000 2.233 80 I HA -0.288 3.882 4.170 0.001 0.000 0.243 80 I C 2.387 178.583 176.117 0.131 0.000 1.093 80 I CA 1.037 62.470 61.300 0.223 0.000 1.380 80 I CB -0.332 37.785 38.000 0.196 0.000 1.067 80 I HN 0.188 nan 8.210 nan 0.000 0.413 81 K N 0.507 120.944 120.400 0.061 0.000 2.127 81 K HA -0.287 4.033 4.320 0.001 0.000 0.208 81 K C 2.010 178.606 176.600 -0.007 0.000 1.047 81 K CA 1.837 58.140 56.287 0.026 0.000 0.927 81 K CB -0.170 32.334 32.500 0.006 0.000 0.716 81 K HN 0.363 nan 8.250 nan 0.000 0.450 82 E N 0.154 120.311 120.200 -0.072 0.000 2.006 82 E HA -0.177 4.173 4.350 0.001 0.000 0.192 82 E C 1.770 178.291 176.600 -0.131 0.000 0.993 82 E CA 1.195 57.492 56.400 -0.171 0.000 0.808 82 E CB -0.094 29.395 29.700 -0.351 0.000 0.764 82 E HN 0.154 nan 8.360 nan 0.000 0.449 83 F N 1.900 121.834 119.950 -0.028 0.000 2.154 83 F HA -0.234 4.293 4.527 0.000 0.000 0.301 83 F C 2.127 177.916 175.800 -0.019 0.000 1.087 83 F CA 1.490 59.471 58.000 -0.032 0.000 1.274 83 F CB -0.498 38.477 39.000 -0.041 0.000 1.009 83 F HN 0.140 nan 8.300 nan 0.000 0.485 84 D N -0.054 120.441 120.400 0.160 0.000 2.077 84 D HA -0.127 4.513 4.640 0.001 0.000 0.196 84 D C 2.434 178.768 176.300 0.056 0.000 0.986 84 D CA 1.570 55.626 54.000 0.093 0.000 0.829 84 D CB -0.890 39.953 40.800 0.072 0.000 0.983 84 D HN 0.198 nan 8.370 nan 0.000 0.453 85 A N 0.815 123.655 122.820 0.033 0.000 1.908 85 A HA -0.242 4.079 4.320 0.001 0.000 0.218 85 A C 2.082 179.675 177.584 0.016 0.000 1.181 85 A CA 1.981 54.026 52.037 0.014 0.000 0.627 85 A CB -0.751 18.246 19.000 -0.005 0.000 0.818 85 A HN 0.186 nan 8.150 nan 0.000 0.445 86 Q N -0.567 119.246 119.800 0.021 0.000 2.541 86 Q HA 0.186 4.527 4.340 0.001 0.000 0.215 86 Q C 1.114 177.143 176.000 0.048 0.000 0.977 86 Q CA 1.270 57.090 55.803 0.029 0.000 0.934 86 Q CB -0.836 27.920 28.738 0.030 0.000 0.988 86 Q HN 1.100 nan 8.270 nan 0.000 0.521 87 G N -1.145 107.684 108.800 0.048 0.000 2.184 87 G HA2 -0.257 3.704 3.960 0.001 0.000 0.264 87 G HA3 -0.257 3.704 3.960 0.001 0.000 0.264 87 G C -0.062 174.865 174.900 0.045 0.000 0.975 87 G CA 0.334 45.457 45.100 0.039 0.000 0.642 87 G HN 0.305 nan 8.290 nan 0.000 0.536 88 V N 1.487 121.451 119.914 0.084 0.000 2.686 88 V HA 0.685 4.806 4.120 0.001 0.000 0.295 88 V C 0.791 176.907 176.094 0.037 0.000 1.057 88 V CA 0.259 62.603 62.300 0.073 0.000 1.012 88 V CB 1.651 33.576 31.823 0.171 0.000 1.006 88 V HN 0.894 nan 8.190 nan 0.000 0.477 89 S N 4.410 120.082 115.700 -0.046 0.000 2.638 89 S HA 0.870 5.341 4.470 0.001 0.000 0.302 89 S C -0.862 173.626 174.600 -0.187 0.000 1.096 89 S CA -0.847 57.307 58.200 -0.076 0.000 0.953 89 S CB 2.083 65.252 63.200 -0.053 0.000 1.107 89 S HN 0.468 nan 8.310 nan 0.000 0.503 90 I N 0.394 120.832 120.570 -0.220 0.000 2.686 90 I HA 0.560 4.730 4.170 0.001 0.000 0.295 90 I C -0.402 175.470 176.117 -0.408 0.000 1.114 90 I CA -0.782 60.292 61.300 -0.376 0.000 1.038 90 I CB 2.381 40.069 38.000 -0.520 0.000 1.238 90 I HN 0.621 nan 8.210 nan 0.000 0.420 91 R N 4.184 124.430 120.500 -0.425 0.000 2.480 91 R HA 0.517 4.857 4.340 0.001 0.000 0.306 91 R C -1.722 174.339 176.300 -0.399 0.000 0.958 91 R CA -0.563 55.346 56.100 -0.318 0.000 0.861 91 R CB 1.129 31.345 30.300 -0.139 0.000 1.171 91 R HN 0.415 nan 8.270 nan 0.000 0.445 92 F N 6.666 126.617 119.950 0.002 0.000 2.462 92 F HA 0.168 4.695 4.527 0.001 0.000 0.354 92 F C 1.577 177.381 175.800 0.007 0.000 1.192 92 F CA -0.659 57.347 58.000 0.010 0.000 1.173 92 F CB 0.307 39.315 39.000 0.013 0.000 1.402 92 F HN 0.476 nan 8.300 nan 0.000 0.595 93 I N 1.498 122.124 120.570 0.095 0.000 2.094 93 I HA -0.339 3.832 4.170 0.001 0.000 0.236 93 I C 1.507 177.670 176.117 0.076 0.000 1.016 93 I CA 1.660 62.997 61.300 0.062 0.000 1.294 93 I CB -0.570 37.452 38.000 0.038 0.000 1.006 93 I HN 0.447 nan 8.210 nan 0.000 0.397 94 D N 0.849 121.299 120.400 0.083 0.000 2.395 94 D HA -0.001 4.639 4.640 0.001 0.000 0.250 94 D C 0.637 176.977 176.300 0.067 0.000 1.203 94 D CA 0.424 54.462 54.000 0.062 0.000 0.872 94 D CB -0.009 40.821 40.800 0.049 0.000 0.941 94 D HN 0.443 nan 8.370 nan 0.000 0.504 95 D N -1.549 118.907 120.400 0.094 0.000 2.410 95 D HA 0.091 4.731 4.640 0.001 0.000 0.275 95 D C 1.747 178.096 176.300 0.081 0.000 1.152 95 D CA 0.589 54.635 54.000 0.077 0.000 0.825 95 D CB 1.120 41.966 40.800 0.076 0.000 1.312 95 D HN 0.210 nan 8.370 nan 0.000 0.532 96 G N 1.786 110.642 108.800 0.093 0.000 2.328 96 G HA2 -0.333 3.627 3.960 0.001 0.000 0.256 96 G HA3 -0.333 3.627 3.960 0.001 0.000 0.256 96 G C 0.558 175.520 174.900 0.102 0.000 1.014 96 G CA 0.446 45.591 45.100 0.075 0.000 0.620 96 G HN 0.380 nan 8.290 nan 0.000 0.530 97 I N 1.616 122.279 120.570 0.156 0.000 2.775 97 I HA 0.343 4.513 4.170 0.001 0.000 0.290 97 I C 0.751 177.024 176.117 0.260 0.000 1.203 97 I CA 1.051 62.478 61.300 0.212 0.000 1.433 97 I CB 1.083 39.227 38.000 0.240 0.000 1.354 97 I HN 0.259 nan 8.210 nan 0.000 0.579 98 S N 3.216 119.017 115.700 0.168 0.000 2.548 98 S HA 0.326 4.796 4.470 0.001 0.000 0.276 98 S C 0.350 175.003 174.600 0.088 0.000 1.129 98 S CA -0.571 57.678 58.200 0.082 0.000 0.931 98 S CB 1.557 64.775 63.200 0.031 0.000 1.068 98 S HN 0.745 nan 8.310 nan 0.000 0.480 99 T N 0.355 114.943 114.554 0.057 0.000 3.324 99 T HA 0.175 4.526 4.350 0.001 0.000 0.250 99 T C 0.221 174.941 174.700 0.034 0.000 1.059 99 T CA -0.218 61.923 62.100 0.069 0.000 0.951 99 T CB -0.655 68.261 68.868 0.079 0.000 1.030 99 T HN 0.583 nan 8.240 nan 0.000 0.576 100 D N 2.079 122.489 120.400 0.017 0.000 2.659 100 D HA 0.269 4.909 4.640 0.001 0.000 0.264 100 D C 1.541 177.850 176.300 0.015 0.000 1.329 100 D CA 1.697 55.700 54.000 0.007 0.000 0.963 100 D CB -0.573 40.229 40.800 0.003 0.000 1.136 100 D HN 0.511 nan 8.370 nan 0.000 0.554 101 G N 4.933 113.742 108.800 0.014 0.000 2.686 101 G HA2 -0.437 3.524 3.960 0.001 0.000 0.329 101 G HA3 -0.437 3.524 3.960 0.001 0.000 0.329 101 G C 1.176 176.089 174.900 0.023 0.000 1.187 101 G CA 0.556 45.666 45.100 0.017 0.000 0.965 101 G HN 0.543 nan 8.290 nan 0.000 0.549 102 E N 0.402 120.613 120.200 0.019 0.000 2.110 102 E HA -0.062 4.288 4.350 0.001 0.000 0.193 102 E C 2.863 179.479 176.600 0.027 0.000 0.988 102 E CA 1.662 58.074 56.400 0.021 0.000 0.804 102 E CB -0.364 29.345 29.700 0.016 0.000 0.745 102 E HN 0.652 nan 8.360 nan 0.000 0.458 103 M N 0.212 119.830 119.600 0.030 0.000 2.108 103 M HA -0.172 4.308 4.480 0.001 0.000 0.257 103 M C 2.346 178.677 176.300 0.051 0.000 1.071 103 M CA 1.990 57.314 55.300 0.039 0.000 1.093 103 M CB -0.919 31.707 32.600 0.043 0.000 1.345 103 M HN 0.195 nan 8.290 nan 0.000 0.403 104 G N 0.631 109.464 108.800 0.055 0.000 2.556 104 G HA2 -0.296 3.664 3.960 0.001 0.000 0.220 104 G HA3 -0.296 3.664 3.960 0.001 0.000 0.220 104 G C 1.572 176.509 174.900 0.061 0.000 1.156 104 G CA 1.580 46.722 45.100 0.070 0.000 0.766 104 G HN 0.475 nan 8.290 nan 0.000 0.583 105 K N -0.834 119.592 120.400 0.044 0.000 2.057 105 K HA -0.007 4.314 4.320 0.001 0.000 0.207 105 K C 2.432 179.051 176.600 0.032 0.000 1.049 105 K CA 1.402 57.710 56.287 0.035 0.000 0.931 105 K CB -0.241 32.275 32.500 0.026 0.000 0.714 105 K HN 0.289 nan 8.250 nan 0.000 0.440 106 M N 1.077 120.696 119.600 0.032 0.000 2.117 106 M HA -0.112 4.368 4.480 0.001 0.000 0.262 106 M C 1.864 178.181 176.300 0.028 0.000 1.065 106 M CA 1.450 56.765 55.300 0.026 0.000 1.114 106 M CB -0.160 32.455 32.600 0.025 0.000 1.361 106 M HN -0.087 nan 8.290 nan 0.000 0.408 107 V N -0.172 119.768 119.914 0.043 0.000 2.255 107 V HA -0.252 3.868 4.120 0.001 0.000 0.247 107 V C 2.539 178.651 176.094 0.031 0.000 1.051 107 V CA 1.951 64.277 62.300 0.042 0.000 1.018 107 V CB -1.458 30.417 31.823 0.087 0.000 0.641 107 V HN 0.540 nan 8.190 nan 0.000 0.445 108 V N -1.632 118.307 119.914 0.043 0.000 2.407 108 V HA -0.253 3.867 4.120 0.001 0.000 0.248 108 V C 2.210 178.316 176.094 0.020 0.000 1.055 108 V CA 2.637 64.957 62.300 0.035 0.000 1.049 108 V CB -1.606 30.241 31.823 0.041 0.000 0.662 108 V HN 0.558 nan 8.190 nan 0.000 0.455 109 T N 1.344 115.908 114.554 0.018 0.000 2.720 109 T HA -0.077 4.274 4.350 0.001 0.000 0.268 109 T C 1.939 176.642 174.700 0.006 0.000 1.037 109 T CA 2.138 64.245 62.100 0.011 0.000 1.144 109 T CB -0.334 68.540 68.868 0.011 0.000 0.864 109 T HN 0.401 nan 8.240 nan 0.000 0.444 110 I N 1.089 121.662 120.570 0.004 0.000 2.142 110 I HA -0.096 4.074 4.170 0.001 0.000 0.240 110 I C 2.451 178.564 176.117 -0.008 0.000 1.078 110 I CA 1.279 62.576 61.300 -0.004 0.000 1.343 110 I CB -1.284 36.710 38.000 -0.011 0.000 1.046 110 I HN 0.276 nan 8.210 nan 0.000 0.405 111 L N 0.074 121.292 121.223 -0.008 0.000 2.021 111 L HA -0.268 4.072 4.340 0.001 0.000 0.215 111 L C 2.538 179.406 176.870 -0.003 0.000 1.074 111 L CA 1.808 56.642 54.840 -0.010 0.000 0.760 111 L CB -0.647 41.410 42.059 -0.004 0.000 0.889 111 L HN 0.234 nan 8.230 nan 0.000 0.433 112 S N -1.363 114.338 115.700 0.002 0.000 2.593 112 S HA 0.141 4.611 4.470 0.001 0.000 0.217 112 S C 1.707 176.307 174.600 0.000 0.000 0.966 112 S CA 0.607 58.809 58.200 0.002 0.000 0.914 112 S CB 0.169 63.372 63.200 0.005 0.000 0.776 112 S HN 0.404 nan 8.310 nan 0.000 0.523 113 A N 0.555 123.374 122.820 -0.001 0.000 1.871 113 A HA 0.159 4.479 4.320 0.001 0.000 0.211 113 A C 2.084 179.666 177.584 -0.003 0.000 1.207 113 A CA 1.055 53.091 52.037 -0.002 0.000 0.620 113 A CB -0.798 18.201 19.000 -0.002 0.000 0.860 113 A HN 0.392 nan 8.150 nan 0.000 0.450 114 V N 0.360 120.271 119.914 -0.006 0.000 2.427 114 V HA -0.205 3.915 4.120 0.001 0.000 0.248 114 V C 2.988 179.079 176.094 -0.005 0.000 1.051 114 V CA 1.815 64.111 62.300 -0.007 0.000 1.048 114 V CB -1.289 30.527 31.823 -0.012 0.000 0.666 114 V HN 0.575 nan 8.190 nan 0.000 0.456 115 A N -0.539 122.279 122.820 -0.004 0.000 1.902 115 A HA -0.202 4.118 4.320 0.001 0.000 0.217 115 A C 2.211 179.794 177.584 -0.001 0.000 1.181 115 A CA 1.481 53.517 52.037 -0.002 0.000 0.623 115 A CB -0.366 18.634 19.000 -0.001 0.000 0.818 115 A HN 0.518 nan 8.150 nan 0.000 0.443 116 Q N -0.627 119.173 119.800 -0.000 0.000 2.187 116 Q HA 0.077 4.417 4.340 0.001 0.000 0.199 116 Q C 2.361 178.361 176.000 -0.000 0.000 0.957 116 Q CA 1.236 57.039 55.803 0.000 0.000 0.857 116 Q CB -0.663 28.075 28.738 0.000 0.000 0.929 116 Q HN 0.637 nan 8.270 nan 0.000 0.453 117 A N 1.349 124.168 122.820 -0.001 0.000 1.858 117 A HA -0.225 4.096 4.320 0.001 0.000 0.216 117 A C 2.117 179.700 177.584 -0.001 0.000 1.190 117 A CA 1.855 53.891 52.037 -0.001 0.000 0.617 117 A CB -0.479 18.519 19.000 -0.002 0.000 0.827 117 A HN 0.288 nan 8.150 nan 0.000 0.443 118 E N 0.033 120.232 120.200 -0.001 0.000 2.110 118 E HA -0.159 4.191 4.350 0.001 0.000 0.193 118 E C 2.168 178.768 176.600 0.001 0.000 0.988 118 E CA 1.393 57.793 56.400 -0.001 0.000 0.804 118 E CB -0.248 29.451 29.700 -0.002 0.000 0.745 118 E HN 0.556 nan 8.360 nan 0.000 0.458 119 R N -0.396 120.105 120.500 0.001 0.000 2.073 119 R HA -0.157 4.184 4.340 0.001 0.000 0.234 119 R C 2.401 178.703 176.300 0.003 0.000 1.134 119 R CA 1.661 57.762 56.100 0.002 0.000 0.952 119 R CB -0.294 30.008 30.300 0.002 0.000 0.850 119 R HN 0.190 nan 8.270 nan 0.000 0.433 120 Q N 0.780 120.581 119.800 0.002 0.000 2.084 120 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 120 Q C 1.936 177.937 176.000 0.003 0.000 0.978 120 Q CA 1.618 57.422 55.803 0.002 0.000 0.844 120 Q CB 0.018 28.756 28.738 0.001 0.000 0.898 120 Q HN 0.195 nan 8.270 nan 0.000 0.426 121 R N -0.340 120.161 120.500 0.002 0.000 2.080 121 R HA -0.127 4.213 4.340 0.001 0.000 0.236 121 R C 2.359 178.662 176.300 0.005 0.000 1.137 121 R CA 1.801 57.903 56.100 0.003 0.000 0.943 121 R CB -0.596 29.705 30.300 0.002 0.000 0.846 121 R HN 0.341 nan 8.270 nan 0.000 0.431 122 I N 0.833 121.406 120.570 0.005 0.000 2.286 122 I HA -0.283 3.888 4.170 0.001 0.000 0.248 122 I C 2.486 178.608 176.117 0.010 0.000 1.115 122 I CA 1.131 62.435 61.300 0.007 0.000 1.392 122 I CB -0.195 37.810 38.000 0.007 0.000 1.065 122 I HN 0.210 nan 8.210 nan 0.000 0.418 123 L N 0.556 121.784 121.223 0.008 0.000 2.156 123 L HA -0.200 4.141 4.340 0.001 0.000 0.208 123 L C 2.497 179.373 176.870 0.009 0.000 1.095 123 L CA 1.199 56.044 54.840 0.009 0.000 0.770 123 L CB -0.116 41.947 42.059 0.006 0.000 0.914 123 L HN 0.220 nan 8.230 nan 0.000 0.439 124 E N 0.619 120.823 120.200 0.007 0.000 2.038 124 E HA -0.291 4.060 4.350 0.001 0.000 0.195 124 E C 2.236 178.841 176.600 0.009 0.000 1.000 124 E CA 2.004 58.407 56.400 0.006 0.000 0.803 124 E CB -0.055 29.647 29.700 0.004 0.000 0.750 124 E HN 0.490 nan 8.360 nan 0.000 0.448 125 R N -0.157 120.349 120.500 0.010 0.000 2.070 125 R HA -0.103 4.237 4.340 0.001 0.000 0.233 125 R C 2.516 178.826 176.300 0.017 0.000 1.137 125 R CA 1.994 58.101 56.100 0.012 0.000 0.945 125 R CB -1.609 28.697 30.300 0.010 0.000 0.845 125 R HN 0.305 nan 8.270 nan 0.000 0.430 126 T N -0.985 113.581 114.554 0.021 0.000 2.929 126 T HA -0.186 4.164 4.350 0.001 0.000 0.271 126 T C 1.779 176.501 174.700 0.035 0.000 1.085 126 T CA 1.362 63.481 62.100 0.031 0.000 1.125 126 T CB -0.713 68.176 68.868 0.036 0.000 0.874 126 T HN 0.452 nan 8.240 nan 0.000 0.494 127 N N 1.246 119.960 118.700 0.024 0.000 2.184 127 N HA -0.274 4.467 4.740 0.001 0.000 0.190 127 N C 1.889 177.412 175.510 0.021 0.000 1.011 127 N CA 1.870 54.931 53.050 0.018 0.000 0.867 127 N CB -0.174 38.318 38.487 0.008 0.000 0.993 127 N HN 0.706 nan 8.380 nan 0.000 0.433 128 E N 0.027 120.241 120.200 0.024 0.000 2.007 128 E HA -0.108 4.242 4.350 0.001 0.000 0.194 128 E C 1.971 178.595 176.600 0.040 0.000 0.999 128 E CA 1.981 58.396 56.400 0.025 0.000 0.811 128 E CB -0.920 28.793 29.700 0.021 0.000 0.762 128 E HN 0.365 nan 8.360 nan 0.000 0.450 129 G N 0.189 109.020 108.800 0.052 0.000 2.421 129 G HA2 -0.348 3.612 3.960 0.001 0.000 0.216 129 G HA3 -0.348 3.612 3.960 0.001 0.000 0.216 129 G C 1.760 176.740 174.900 0.133 0.000 1.171 129 G CA 0.993 46.141 45.100 0.080 0.000 0.775 129 G HN 0.271 nan 8.290 nan 0.000 0.543 130 R N 0.075 120.649 120.500 0.123 0.000 2.119 130 R HA -0.126 4.215 4.340 0.001 0.000 0.246 130 R C 2.499 178.814 176.300 0.025 0.000 1.146 130 R CA 1.929 58.104 56.100 0.126 0.000 0.962 130 R CB -0.283 30.052 30.300 0.058 0.000 0.863 130 R HN 0.329 nan 8.270 nan 0.000 0.442 131 Q N -0.311 119.498 119.800 0.015 0.000 2.200 131 Q HA -0.026 4.314 4.340 0.001 0.000 0.197 131 Q C 1.883 177.893 176.000 0.017 0.000 0.953 131 Q CA 1.358 57.151 55.803 -0.017 0.000 0.851 131 Q CB -0.346 28.382 28.738 -0.017 0.000 0.938 131 Q HN 0.593 nan 8.270 nan 0.000 0.488 132 E N 1.088 121.313 120.200 0.042 0.000 2.021 132 E HA -0.206 4.144 4.350 0.001 0.000 0.200 132 E C 1.847 178.495 176.600 0.080 0.000 1.015 132 E CA 1.424 57.853 56.400 0.049 0.000 0.824 132 E CB -0.021 29.706 29.700 0.045 0.000 0.762 132 E HN 0.212 nan 8.360 nan 0.000 0.454 133 A N 0.781 123.681 122.820 0.132 0.000 1.908 133 A HA -0.221 4.100 4.320 0.001 0.000 0.218 133 A C 2.182 179.941 177.584 0.291 0.000 1.181 133 A CA 2.053 54.205 52.037 0.193 0.000 0.627 133 A CB -0.688 18.443 19.000 0.218 0.000 0.818 133 A HN 0.479 nan 8.150 nan 0.000 0.445 134 M N 0.356 120.122 119.600 0.276 0.000 2.082 134 M HA -0.137 4.344 4.480 0.001 0.000 0.258 134 M C 2.159 178.489 176.300 0.050 0.000 1.069 134 M CA 2.019 57.349 55.300 0.051 0.000 1.102 134 M CB -0.663 31.727 32.600 -0.351 0.000 1.336 134 M HN 0.390 nan 8.290 nan 0.000 0.404 135 A N -0.553 122.284 122.820 0.028 0.000 1.877 135 A HA -0.211 4.109 4.320 0.001 0.000 0.216 135 A C 2.247 179.857 177.584 0.044 0.000 1.186 135 A CA 2.077 54.126 52.037 0.020 0.000 0.620 135 A CB -0.858 18.149 19.000 0.011 0.000 0.822 135 A HN 0.582 nan 8.150 nan 0.000 0.443 136 K N -1.802 118.635 120.400 0.061 0.000 2.107 136 K HA -0.189 4.131 4.320 0.001 0.000 0.211 136 K C 1.192 177.829 176.600 0.062 0.000 1.049 136 K CA 1.649 57.971 56.287 0.058 0.000 0.927 136 K CB -0.289 32.250 32.500 0.065 0.000 0.714 136 K HN 0.823 nan 8.250 nan 0.000 0.452 137 G N -1.140 107.717 108.800 0.095 0.000 2.273 137 G HA2 -0.154 3.806 3.960 0.001 0.000 0.162 137 G HA3 -0.154 3.806 3.960 0.001 0.000 0.162 137 G C -0.104 174.861 174.900 0.108 0.000 1.006 137 G CA -0.080 45.073 45.100 0.089 0.000 0.704 137 G HN 0.131 nan 8.290 nan 0.000 0.487 138 V N 1.285 121.279 119.914 0.133 0.000 2.901 138 V HA 0.290 4.410 4.120 0.001 0.000 0.307 138 V C 1.234 177.395 176.094 0.112 0.000 1.084 138 V CA 0.072 62.399 62.300 0.045 0.000 1.184 138 V CB 1.627 33.394 31.823 -0.093 0.000 0.941 138 V HN 0.268 nan 8.190 nan 0.000 0.493 139 V N 5.272 125.186 119.914 -0.001 0.000 2.432 139 V HA 0.363 4.483 4.120 0.001 0.000 0.275 139 V C -0.149 175.924 176.094 -0.036 0.000 1.043 139 V CA -0.220 62.121 62.300 0.068 0.000 0.925 139 V CB 0.709 32.547 31.823 0.026 0.000 0.985 139 V HN 0.555 nan 8.190 nan 0.000 0.466 140 F N 2.308 122.257 119.950 -0.001 0.000 2.450 140 F HA 0.857 5.385 4.527 0.001 0.000 0.328 140 F C 0.923 176.722 175.800 -0.002 0.000 1.068 140 F CA 0.550 58.549 58.000 -0.002 0.000 1.007 140 F CB 1.563 40.562 39.000 -0.002 0.000 1.251 140 F HN 0.850 nan 8.300 nan 0.000 0.492 141 G N 1.231 110.127 108.800 0.160 0.000 2.631 141 G HA2 -0.158 3.802 3.960 0.001 0.000 0.504 141 G HA3 -0.158 3.802 3.960 0.001 0.000 0.504 141 G C -0.803 174.119 174.900 0.037 0.000 1.306 141 G CA -1.035 44.120 45.100 0.092 0.000 0.897 141 G HN 0.824 nan 8.290 nan 0.000 0.520 142 R N 0.570 121.087 120.500 0.029 0.000 2.570 142 R HA 0.286 4.627 4.340 0.001 0.000 0.277 142 R C 0.653 176.957 176.300 0.008 0.000 1.039 142 R CA 0.111 56.219 56.100 0.013 0.000 1.065 142 R CB 0.160 30.467 30.300 0.013 0.000 0.964 142 R HN 0.508 nan 8.270 nan 0.000 0.428 143 K N 3.782 124.181 120.400 -0.002 0.000 2.401 143 K HA 0.045 4.365 4.320 0.001 0.000 0.278 143 K C 0.071 176.670 176.600 -0.001 0.000 1.018 143 K CA 0.102 56.386 56.287 -0.004 0.000 0.981 143 K CB 0.610 33.104 32.500 -0.010 0.000 0.933 143 K HN 0.473 nan 8.250 nan 0.000 0.477 144 R N 2.267 122.768 120.500 0.000 0.000 2.590 144 R HA -0.044 4.296 4.340 0.001 0.000 0.274 144 R C 1.059 177.358 176.300 -0.002 0.000 1.061 144 R CA 0.435 56.535 56.100 0.000 0.000 1.081 144 R CB 0.458 30.759 30.300 0.001 0.000 0.984 144 R HN 0.747 nan 8.270 nan 0.000 0.448 145 K N 1.404 121.802 120.400 -0.003 0.000 2.485 145 K HA 0.174 4.495 4.320 0.001 0.000 0.200 145 K C 0.443 177.040 176.600 -0.005 0.000 1.352 145 K CA -0.403 55.882 56.287 -0.004 0.000 0.953 145 K CB 0.302 32.800 32.500 -0.004 0.000 1.387 145 K HN 0.190 nan 8.250 nan 0.000 0.512 146 I N 4.144 124.710 120.570 -0.006 0.000 2.775 146 I HA -0.067 4.103 4.170 0.001 0.000 0.290 146 I C 0.235 176.348 176.117 -0.007 0.000 1.203 146 I CA 0.150 61.444 61.300 -0.009 0.000 1.433 146 I CB 0.037 38.029 38.000 -0.013 0.000 1.354 146 I HN 0.317 nan 8.210 nan 0.000 0.579 147 D N 7.191 127.588 120.400 -0.006 0.000 2.455 147 D HA 0.032 4.672 4.640 0.001 0.000 0.234 147 D C 1.396 177.696 176.300 0.000 0.000 1.224 147 D CA -0.083 53.916 54.000 -0.001 0.000 0.999 147 D CB 0.358 41.158 40.800 0.001 0.000 1.072 147 D HN 0.405 nan 8.370 nan 0.000 0.514 148 R N 1.836 122.336 120.500 -0.001 0.000 2.105 148 R HA -0.170 4.171 4.340 0.001 0.000 0.239 148 R C 1.142 177.447 176.300 0.009 0.000 1.135 148 R CA 1.431 57.530 56.100 -0.002 0.000 0.967 148 R CB 0.088 30.386 30.300 -0.004 0.000 0.861 148 R HN 0.351 nan 8.270 nan 0.000 0.442 149 D N 0.485 120.893 120.400 0.013 0.000 2.084 149 D HA -0.128 4.513 4.640 0.001 0.000 0.194 149 D C 1.889 178.207 176.300 0.030 0.000 0.990 149 D CA 1.637 55.650 54.000 0.021 0.000 0.826 149 D CB -0.188 40.622 40.800 0.018 0.000 0.971 149 D HN 0.258 nan 8.370 nan 0.000 0.453 150 A N 0.304 123.140 122.820 0.025 0.000 1.902 150 A HA -0.154 4.166 4.320 0.001 0.000 0.217 150 A C 2.396 180.008 177.584 0.046 0.000 1.181 150 A CA 1.244 53.300 52.037 0.032 0.000 0.623 150 A CB -0.867 18.146 19.000 0.023 0.000 0.818 150 A HN 0.137 nan 8.150 nan 0.000 0.443 151 V N 0.156 120.090 119.914 0.034 0.000 2.233 151 V HA -0.256 3.865 4.120 0.001 0.000 0.247 151 V C 2.471 178.615 176.094 0.083 0.000 1.050 151 V CA 1.926 64.249 62.300 0.038 0.000 1.010 151 V CB -0.769 31.051 31.823 -0.005 0.000 0.637 151 V HN 0.624 nan 8.190 nan 0.000 0.444 152 L N 0.907 122.173 121.223 0.071 0.000 2.191 152 L HA -0.184 4.156 4.340 0.001 0.000 0.212 152 L C 2.340 179.309 176.870 0.164 0.000 1.103 152 L CA 2.458 57.373 54.840 0.124 0.000 0.769 152 L CB -1.177 40.930 42.059 0.080 0.000 0.908 152 L HN 0.573 nan 8.230 nan 0.000 0.438 153 N N 0.517 119.281 118.700 0.106 0.000 2.058 153 N HA -0.226 4.514 4.740 0.001 0.000 0.191 153 N C 1.890 177.455 175.510 0.091 0.000 1.037 153 N CA 2.019 55.118 53.050 0.083 0.000 0.848 153 N CB -0.291 38.229 38.487 0.055 0.000 1.021 153 N HN 0.271 nan 8.380 nan 0.000 0.422 154 M N -1.167 118.502 119.600 0.114 0.000 2.106 154 M HA -0.193 4.287 4.480 0.001 0.000 0.259 154 M C 2.131 178.508 176.300 0.129 0.000 1.068 154 M CA 1.454 56.827 55.300 0.122 0.000 1.100 154 M CB -0.568 32.139 32.600 0.178 0.000 1.351 154 M HN 0.385 nan 8.290 nan 0.000 0.404 155 W N 1.206 122.504 121.300 -0.005 0.000 2.381 155 W HA -0.233 4.427 4.660 0.000 0.000 0.301 155 W C 2.032 178.543 176.519 -0.013 0.000 1.205 155 W CA 1.556 58.890 57.345 -0.018 0.000 1.285 155 W CB -0.249 29.192 29.460 -0.031 0.000 1.133 155 W HN 0.242 nan 8.180 nan 0.000 0.521 156 Q N 0.745 120.574 119.800 0.048 0.000 2.291 156 Q HA -0.240 4.100 4.340 0.001 0.000 0.205 156 Q C 2.004 177.934 176.000 -0.115 0.000 0.970 156 Q CA 1.641 57.415 55.803 -0.048 0.000 0.876 156 Q CB -0.510 28.253 28.738 0.042 0.000 0.935 156 Q HN 0.252 nan 8.270 nan 0.000 0.455 157 Q N -1.333 118.411 119.800 -0.093 0.000 2.472 157 Q HA 0.085 4.426 4.340 0.001 0.000 0.208 157 Q C 0.787 176.686 176.000 -0.167 0.000 0.958 157 Q CA 1.124 56.867 55.803 -0.099 0.000 0.932 157 Q CB 0.026 28.731 28.738 -0.055 0.000 1.007 157 Q HN 0.415 nan 8.270 nan 0.000 0.508 158 G N -0.787 107.847 108.800 -0.275 0.000 2.195 158 G HA2 -0.223 3.737 3.960 0.001 0.000 0.224 158 G HA3 -0.223 3.737 3.960 0.001 0.000 0.224 158 G C -0.213 174.494 174.900 -0.322 0.000 0.990 158 G CA 0.088 44.985 45.100 -0.339 0.000 0.639 158 G HN 0.267 nan 8.290 nan 0.000 0.514 159 L N 1.661 122.745 121.223 -0.233 0.000 2.416 159 L HA 0.532 4.872 4.340 0.001 0.000 0.272 159 L C 1.571 178.425 176.870 -0.026 0.000 1.161 159 L CA -0.004 54.747 54.840 -0.149 0.000 0.845 159 L CB 0.412 42.401 42.059 -0.116 0.000 1.119 159 L HN 0.222 nan 8.230 nan 0.000 0.464 160 G N 1.333 110.161 108.800 0.045 0.000 2.634 160 G HA2 0.320 4.280 3.960 0.001 0.000 0.255 160 G HA3 0.320 4.280 3.960 0.001 0.000 0.255 160 G C 0.931 176.019 174.900 0.314 0.000 1.205 160 G CA 0.103 45.333 45.100 0.217 0.000 0.884 160 G HN 0.860 nan 8.290 nan 0.000 0.549 161 A N 0.242 123.234 122.820 0.286 0.000 1.902 161 A HA -0.050 4.270 4.320 0.001 0.000 0.217 161 A C 2.677 180.278 177.584 0.028 0.000 1.181 161 A CA 2.350 54.377 52.037 -0.018 0.000 0.623 161 A CB -0.721 18.022 19.000 -0.428 0.000 0.818 161 A HN 0.587 nan 8.150 nan 0.000 0.443 162 S N -1.182 114.576 115.700 0.097 0.000 2.383 162 S HA -0.205 4.265 4.470 0.001 0.000 0.229 162 S C 1.861 176.512 174.600 0.084 0.000 1.030 162 S CA 1.675 59.927 58.200 0.086 0.000 1.002 162 S CB -0.528 62.732 63.200 0.101 0.000 0.829 162 S HN 0.897 nan 8.310 nan 0.000 0.467 163 H N 1.621 120.715 119.070 0.040 0.000 2.299 163 H HA 0.067 4.623 4.556 0.001 0.000 0.302 163 H C 1.874 177.217 175.328 0.024 0.000 1.078 163 H CA 1.712 57.778 56.048 0.030 0.000 1.323 163 H CB -0.418 29.363 29.762 0.030 0.000 1.381 163 H HN 0.317 nan 8.280 nan 0.000 0.498 164 I N 0.519 121.123 120.570 0.056 0.000 2.151 164 I HA -0.354 3.816 4.170 0.001 0.000 0.243 164 I C 2.608 178.665 176.117 -0.100 0.000 1.080 164 I CA 1.662 62.953 61.300 -0.015 0.000 1.339 164 I CB -0.609 37.431 38.000 0.066 0.000 1.039 164 I HN 0.441 nan 8.210 nan 0.000 0.409 165 S N 0.955 116.612 115.700 -0.071 0.000 2.353 165 S HA -0.284 4.187 4.470 0.001 0.000 0.222 165 S C 1.968 176.519 174.600 -0.082 0.000 1.035 165 S CA 1.533 59.694 58.200 -0.064 0.000 1.025 165 S CB -0.564 62.614 63.200 -0.036 0.000 0.902 165 S HN 0.422 nan 8.310 nan 0.000 0.440 166 K N 1.268 121.606 120.400 -0.103 0.000 2.009 166 K HA -0.149 4.171 4.320 0.001 0.000 0.210 166 K C 2.191 178.704 176.600 -0.146 0.000 1.049 166 K CA 1.958 58.180 56.287 -0.107 0.000 0.929 166 K CB -0.739 31.701 32.500 -0.101 0.000 0.714 166 K HN 0.469 nan 8.250 nan 0.000 0.440 167 T N 1.804 116.197 114.554 -0.268 0.000 2.746 167 T HA -0.159 4.192 4.350 0.001 0.000 0.267 167 T C 1.542 176.169 174.700 -0.122 0.000 1.039 167 T CA 1.879 63.834 62.100 -0.242 0.000 1.142 167 T CB -0.143 68.475 68.868 -0.417 0.000 0.866 167 T HN 0.495 nan 8.240 nan 0.000 0.444 168 M N -0.166 119.373 119.600 -0.101 0.000 2.560 168 M HA 0.474 4.955 4.480 0.001 0.000 0.297 168 M C -0.175 176.099 176.300 -0.043 0.000 1.201 168 M CA -0.288 54.978 55.300 -0.055 0.000 0.973 168 M CB 0.037 32.614 32.600 -0.037 0.000 1.401 168 M HN -0.135 nan 8.290 nan 0.000 0.497 169 N N 2.536 121.208 118.700 -0.048 0.000 2.708 169 N HA -0.154 4.586 4.740 0.001 0.000 0.251 169 N C -0.216 175.278 175.510 -0.027 0.000 1.123 169 N CA 1.304 54.334 53.050 -0.033 0.000 0.739 169 N CB -1.610 36.862 38.487 -0.024 0.000 1.113 169 N HN 0.875 nan 8.380 nan 0.000 0.561 170 I N -3.115 117.436 120.570 -0.032 0.000 2.797 170 I HA 0.652 4.822 4.170 0.001 0.000 0.310 170 I C 0.758 176.862 176.117 -0.021 0.000 0.990 170 I CA -1.074 60.210 61.300 -0.026 0.000 1.228 170 I CB 1.246 39.227 38.000 -0.031 0.000 1.406 170 I HN 0.032 nan 8.210 nan 0.000 0.534 171 A N 4.051 126.864 122.820 -0.012 0.000 2.450 171 A HA 0.222 4.542 4.320 0.001 0.000 0.255 171 A C 1.391 178.975 177.584 0.001 0.000 1.096 171 A CA -0.354 51.683 52.037 -0.001 0.000 0.778 171 A CB 0.330 19.333 19.000 0.006 0.000 1.031 171 A HN 0.979 nan 8.150 nan 0.000 0.494 172 R N 1.885 122.394 120.500 0.015 0.000 2.113 172 R HA -0.209 4.132 4.340 0.001 0.000 0.244 172 R C 2.362 178.707 176.300 0.075 0.000 1.142 172 R CA 2.441 58.557 56.100 0.026 0.000 0.953 172 R CB -0.301 30.040 30.300 0.069 0.000 0.860 172 R HN 0.962 nan 8.270 nan 0.000 0.438 173 S N -0.548 115.219 115.700 0.111 0.000 2.365 173 S HA -0.173 4.297 4.470 0.001 0.000 0.225 173 S C 1.947 176.609 174.600 0.103 0.000 1.039 173 S CA 1.927 60.221 58.200 0.155 0.000 1.033 173 S CB -0.952 62.293 63.200 0.075 0.000 0.887 173 S HN 0.383 nan 8.310 nan 0.000 0.447 174 T N 2.378 116.951 114.554 0.032 0.000 2.737 174 T HA -0.092 4.259 4.350 0.001 0.000 0.269 174 T C 1.855 176.527 174.700 -0.047 0.000 1.040 174 T CA 1.454 63.552 62.100 -0.003 0.000 1.142 174 T CB -0.811 68.049 68.868 -0.013 0.000 0.861 174 T HN 0.315 nan 8.240 nan 0.000 0.456 175 V N 0.152 120.006 119.914 -0.100 0.000 2.287 175 V HA -0.219 3.901 4.120 0.001 0.000 0.248 175 V C 2.098 177.990 176.094 -0.337 0.000 1.053 175 V CA 1.694 63.852 62.300 -0.236 0.000 1.027 175 V CB -0.766 30.850 31.823 -0.345 0.000 0.646 175 V HN 0.492 nan 8.190 nan 0.000 0.447 176 Y N 0.271 120.471 120.300 -0.167 0.000 2.163 176 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 176 Y C 2.543 178.346 175.900 -0.161 0.000 1.136 176 Y CA 1.760 59.737 58.100 -0.206 0.000 1.147 176 Y CB -0.460 37.909 38.460 -0.151 0.000 0.987 176 Y HN 0.122 nan 8.280 nan 0.000 0.509 177 K N 0.166 120.596 120.400 0.051 0.000 2.009 177 K HA -0.182 4.138 4.320 0.001 0.000 0.210 177 K C 2.001 178.584 176.600 -0.029 0.000 1.049 177 K CA 1.919 58.211 56.287 0.008 0.000 0.929 177 K CB -0.492 32.012 32.500 0.007 0.000 0.714 177 K HN 0.138 nan 8.250 nan 0.000 0.440 178 V N 1.748 121.631 119.914 -0.052 0.000 2.332 178 V HA -0.270 3.850 4.120 0.001 0.000 0.248 178 V C 2.313 178.354 176.094 -0.088 0.000 1.055 178 V CA 1.781 64.044 62.300 -0.061 0.000 1.038 178 V CB -0.344 31.441 31.823 -0.064 0.000 0.651 178 V HN 0.335 nan 8.190 nan 0.000 0.450 179 I N 0.404 120.878 120.570 -0.161 0.000 2.226 179 I HA -0.265 3.906 4.170 0.001 0.000 0.245 179 I C 2.152 178.196 176.117 -0.122 0.000 1.100 179 I CA 2.047 63.211 61.300 -0.225 0.000 1.374 179 I CB -0.480 37.219 38.000 -0.502 0.000 1.057 179 I HN 0.400 nan 8.210 nan 0.000 0.413 180 N N 0.212 118.865 118.700 -0.078 0.000 2.270 180 N HA -0.081 4.660 4.740 0.001 0.000 0.181 180 N C 0.122 175.620 175.510 -0.021 0.000 1.016 180 N CA 0.406 53.435 53.050 -0.036 0.000 0.870 180 N CB 0.011 38.486 38.487 -0.020 0.000 0.979 180 N HN 0.217 nan 8.380 nan 0.000 0.431 181 E N 1.297 121.483 120.200 -0.023 0.000 2.406 181 E HA -0.034 4.316 4.350 0.001 0.000 0.247 181 E C 0.084 176.680 176.600 -0.006 0.000 1.160 181 E CA 0.357 56.750 56.400 -0.012 0.000 0.950 181 E CB 0.151 29.844 29.700 -0.011 0.000 0.993 181 E HN 0.209 nan 8.360 nan 0.000 0.472 182 S N 1.418 117.117 115.700 -0.001 0.000 2.691 182 S HA -0.180 4.290 4.470 0.001 0.000 0.262 182 S C 0.458 175.065 174.600 0.010 0.000 1.284 182 S CA 1.195 59.398 58.200 0.005 0.000 1.372 182 S CB -0.983 62.221 63.200 0.007 0.000 1.693 182 S HN 0.614 nan 8.310 nan 0.000 0.647 183 N N 0.000 118.705 118.700 0.008 0.000 1.763 183 N HA 0.000 4.740 4.740 0.001 0.000 0.220 183 N CA 0.000 53.062 53.050 0.020 0.000 0.885 183 N CB 0.000 38.500 38.487 0.021 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667