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 3jsj_1_B DATA FIRST_RESID 6 DATA SEQUENCE KQSPRERLLE AAAALTYRDG VGIGVEALCK AAGVSKRSXY QLFESKDELL DATA SEQUENCE AASLKERSAA FVAKALPPAD DGRSPRERIL YVFERVESQA GAPDFQGCRY DATA SEQUENCE LAVQIELKDQ AHPASRVAYQ IKADLXAFFR SEAERGGASD PDLLARQLIL DATA SEQUENCE VFDGASARAG IGADNLTGLI VPTLTTLLDA ADXH 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.605 176.600 0.009 0.000 0.988 6 K CA 0.000 56.291 56.287 0.007 0.000 0.838 6 K CB 0.000 32.504 32.500 0.007 0.000 1.064 7 Q N 2.560 122.366 119.800 0.010 0.000 2.311 7 Q HA 0.361 4.701 4.340 -0.000 0.000 0.272 7 Q C 0.333 176.342 176.000 0.014 0.000 1.012 7 Q CA 0.322 56.133 55.803 0.013 0.000 0.891 7 Q CB 0.801 29.548 28.738 0.015 0.000 1.201 7 Q HN 0.665 nan 8.270 nan 0.000 0.391 8 S N 3.598 119.307 115.700 0.015 0.000 2.579 8 S HA 0.140 4.610 4.470 -0.000 0.000 0.275 8 S C -1.917 172.696 174.600 0.022 0.000 1.345 8 S CA -1.152 57.056 58.200 0.014 0.000 1.031 8 S CB 0.781 63.987 63.200 0.011 0.000 0.892 8 S HN 0.550 nan 8.310 nan 0.000 0.529 9 P HA -0.144 nan 4.420 nan 0.000 0.216 9 P C 1.668 179.001 177.300 0.055 0.000 1.153 9 P CA 1.230 64.348 63.100 0.030 0.000 0.858 9 P CB -0.001 31.711 31.700 0.021 0.000 0.789 10 R N 0.062 120.593 120.500 0.051 0.000 2.073 10 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 10 R C 2.105 178.482 176.300 0.128 0.000 1.134 10 R CA 1.439 57.602 56.100 0.104 0.000 0.952 10 R CB -0.412 29.903 30.300 0.025 0.000 0.850 10 R HN 0.085 nan 8.270 nan 0.000 0.433 11 E N 0.362 120.606 120.200 0.075 0.000 2.106 11 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 11 E C 2.090 178.719 176.600 0.049 0.000 0.984 11 E CA 1.028 57.464 56.400 0.061 0.000 0.806 11 E CB -0.112 29.612 29.700 0.040 0.000 0.750 11 E HN 0.398 nan 8.360 nan 0.000 0.458 12 R N 0.325 120.850 120.500 0.043 0.000 2.096 12 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 12 R C 2.622 178.940 176.300 0.030 0.000 1.127 12 R CA 0.764 56.882 56.100 0.031 0.000 0.968 12 R CB -0.376 29.940 30.300 0.026 0.000 0.861 12 R HN 0.162 nan 8.270 nan 0.000 0.440 13 L N 0.629 121.884 121.223 0.052 0.000 2.056 13 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 13 L C 2.403 179.266 176.870 -0.011 0.000 1.078 13 L CA 1.145 56.005 54.840 0.034 0.000 0.749 13 L CB -0.361 41.761 42.059 0.104 0.000 0.901 13 L HN 0.189 nan 8.230 nan 0.000 0.433 14 L N -0.501 120.734 121.223 0.020 0.000 2.046 14 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 14 L C 2.595 179.454 176.870 -0.018 0.000 1.077 14 L CA 1.498 56.331 54.840 -0.012 0.000 0.747 14 L CB -0.553 41.528 42.059 0.038 0.000 0.896 14 L HN 0.369 nan 8.230 nan 0.000 0.432 15 E N 0.493 120.692 120.200 -0.001 0.000 2.051 15 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 15 E C 2.238 178.830 176.600 -0.014 0.000 0.991 15 E CA 1.251 57.648 56.400 -0.005 0.000 0.799 15 E CB -0.006 29.697 29.700 0.005 0.000 0.748 15 E HN 0.422 nan 8.360 nan 0.000 0.449 16 A N 1.297 124.109 122.820 -0.014 0.000 1.908 16 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 16 A C 2.429 179.994 177.584 -0.031 0.000 1.181 16 A CA 2.013 54.039 52.037 -0.018 0.000 0.627 16 A CB -0.919 18.071 19.000 -0.016 0.000 0.818 16 A HN 0.442 nan 8.150 nan 0.000 0.445 17 A N -0.151 122.638 122.820 -0.051 0.000 1.883 17 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 17 A C 2.534 180.088 177.584 -0.050 0.000 1.186 17 A CA 2.318 54.314 52.037 -0.068 0.000 0.624 17 A CB -1.097 17.834 19.000 -0.114 0.000 0.822 17 A HN 1.102 nan 8.150 nan 0.000 0.444 18 A N -0.243 122.549 122.820 -0.047 0.000 1.877 18 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 18 A C 2.532 180.102 177.584 -0.023 0.000 1.186 18 A CA 2.296 54.303 52.037 -0.050 0.000 0.620 18 A CB -1.067 17.897 19.000 -0.059 0.000 0.822 18 A HN 1.069 nan 8.150 nan 0.000 0.443 19 A N -0.446 122.367 122.820 -0.011 0.000 1.873 19 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 19 A C 2.194 179.801 177.584 0.039 0.000 1.186 19 A CA 1.440 53.489 52.037 0.020 0.000 0.616 19 A CB -0.556 18.449 19.000 0.009 0.000 0.823 19 A HN 0.455 nan 8.150 nan 0.000 0.442 20 L N -0.137 121.091 121.223 0.008 0.000 2.072 20 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 20 L C 3.027 179.889 176.870 -0.013 0.000 1.079 20 L CA 1.790 56.627 54.840 -0.005 0.000 0.752 20 L CB -1.044 41.004 42.059 -0.017 0.000 0.906 20 L HN 0.646 nan 8.230 nan 0.000 0.436 21 T N -3.067 111.478 114.554 -0.014 0.000 2.821 21 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 21 T C 1.836 176.521 174.700 -0.024 0.000 1.046 21 T CA 1.175 63.257 62.100 -0.031 0.000 1.139 21 T CB -0.664 68.179 68.868 -0.042 0.000 0.871 21 T HN 0.310 nan 8.240 nan 0.000 0.454 22 Y N 1.988 122.214 120.300 -0.123 0.000 2.263 22 Y HA 0.151 4.701 4.550 -0.000 0.000 0.292 22 Y C 2.771 178.593 175.900 -0.130 0.000 1.130 22 Y CA 1.208 59.219 58.100 -0.148 0.000 1.179 22 Y CB -0.176 38.188 38.460 -0.159 0.000 0.998 22 Y HN 0.112 nan 8.280 nan 0.000 0.532 23 R N -0.449 120.002 120.500 -0.082 0.000 2.075 23 R HA -0.051 4.289 4.340 -0.000 0.000 0.220 23 R C 0.878 177.091 176.300 -0.145 0.000 1.118 23 R CA 1.672 57.687 56.100 -0.142 0.000 0.986 23 R CB 0.019 30.303 30.300 -0.027 0.000 0.884 23 R HN 0.212 nan 8.270 nan 0.000 0.439 24 D N -0.789 119.554 120.400 -0.096 0.000 2.407 24 D HA 0.225 4.865 4.640 -0.000 0.000 0.208 24 D C 0.126 176.374 176.300 -0.086 0.000 1.083 24 D CA 0.986 54.938 54.000 -0.081 0.000 0.844 24 D CB 1.291 42.061 40.800 -0.051 0.000 0.967 24 D HN 0.454 nan 8.370 nan 0.000 0.506 25 G N 0.470 109.210 108.800 -0.100 0.000 2.629 25 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.686 25 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.686 25 G C 0.821 175.676 174.900 -0.074 0.000 1.232 25 G CA -0.375 44.668 45.100 -0.095 0.000 0.803 25 G HN 0.292 nan 8.290 nan 0.000 0.638 26 V N -0.907 118.960 119.914 -0.078 0.000 3.078 26 V HA 0.286 4.406 4.120 -0.000 0.000 0.265 26 V C 2.379 178.441 176.094 -0.053 0.000 1.122 26 V CA 2.588 64.844 62.300 -0.073 0.000 1.141 26 V CB -0.579 31.182 31.823 -0.102 0.000 0.735 26 V HN 2.080 nan 8.190 nan 0.000 0.498 27 G N 1.458 110.230 108.800 -0.046 0.000 2.848 27 G HA2 0.081 4.041 3.960 -0.000 0.000 0.208 27 G HA3 0.081 4.041 3.960 -0.000 0.000 0.208 27 G C 0.622 175.508 174.900 -0.022 0.000 1.152 27 G CA 0.357 45.439 45.100 -0.029 0.000 0.789 27 G HN 0.805 nan 8.290 nan 0.000 0.531 28 I N -0.173 120.380 120.570 -0.029 0.000 2.815 28 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 28 I C 0.800 176.908 176.117 -0.015 0.000 1.209 28 I CA -1.278 60.008 61.300 -0.023 0.000 1.431 28 I CB 0.014 37.997 38.000 -0.028 0.000 1.351 28 I HN -0.064 nan 8.210 nan 0.000 0.585 29 G N 4.085 112.880 108.800 -0.007 0.000 2.528 29 G HA2 0.429 4.389 3.960 -0.000 0.000 0.289 29 G HA3 0.429 4.389 3.960 -0.000 0.000 0.289 29 G C 0.747 175.647 174.900 0.001 0.000 1.192 29 G CA -0.526 44.576 45.100 0.004 0.000 0.921 29 G HN 0.697 nan 8.290 nan 0.000 0.512 30 V N 0.439 120.362 119.914 0.015 0.000 2.282 30 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 30 V C 2.830 178.933 176.094 0.015 0.000 1.057 30 V CA 2.202 64.509 62.300 0.012 0.000 1.032 30 V CB -0.410 31.452 31.823 0.065 0.000 0.645 30 V HN 0.690 nan 8.190 nan 0.000 0.447 31 E N 0.145 120.362 120.200 0.027 0.000 2.058 31 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 31 E C 2.357 178.963 176.600 0.010 0.000 0.997 31 E CA 1.686 58.100 56.400 0.023 0.000 0.801 31 E CB -0.553 29.161 29.700 0.024 0.000 0.746 31 E HN 0.597 nan 8.360 nan 0.000 0.450 32 A N 0.953 123.775 122.820 0.004 0.000 1.933 32 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 32 A C 2.236 179.815 177.584 -0.008 0.000 1.175 32 A CA 1.025 53.061 52.037 -0.002 0.000 0.628 32 A CB -0.496 18.500 19.000 -0.006 0.000 0.814 32 A HN 0.181 nan 8.150 nan 0.000 0.444 33 L N -0.352 120.863 121.223 -0.014 0.000 2.027 33 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 33 L C 2.582 179.442 176.870 -0.017 0.000 1.074 33 L CA 1.917 56.742 54.840 -0.025 0.000 0.745 33 L CB -0.880 41.151 42.059 -0.046 0.000 0.898 33 L HN 0.499 nan 8.230 nan 0.000 0.433 34 C N -0.794 118.500 119.300 -0.010 0.000 2.425 34 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 34 C C 2.795 177.789 174.990 0.007 0.000 1.280 34 C CA 0.927 59.946 59.018 0.002 0.000 1.744 34 C CB -0.815 26.933 27.740 0.012 0.000 1.989 34 C HN 0.530 nan 8.230 nan 0.000 0.491 35 K N 1.311 121.715 120.400 0.006 0.000 2.025 35 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 35 K C 2.150 178.753 176.600 0.005 0.000 1.049 35 K CA 1.570 57.861 56.287 0.007 0.000 0.933 35 K CB -0.309 32.195 32.500 0.006 0.000 0.714 35 K HN 0.380 nan 8.250 nan 0.000 0.438 36 A N 0.870 123.691 122.820 0.001 0.000 1.933 36 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 36 A C 2.206 179.792 177.584 0.003 0.000 1.175 36 A CA 1.825 53.862 52.037 0.001 0.000 0.628 36 A CB -0.612 18.386 19.000 -0.004 0.000 0.814 36 A HN 0.485 nan 8.150 nan 0.000 0.444 37 A N -1.755 121.067 122.820 0.003 0.000 2.169 37 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 37 A C 1.802 179.393 177.584 0.012 0.000 1.153 37 A CA 1.202 53.244 52.037 0.008 0.000 0.756 37 A CB -0.922 18.084 19.000 0.010 0.000 0.813 37 A HN 1.913 nan 8.150 nan 0.000 0.471 38 G N -0.638 108.169 108.800 0.011 0.000 2.246 38 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.273 38 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.273 38 G C 0.223 175.132 174.900 0.016 0.000 1.055 38 G CA 0.788 45.895 45.100 0.013 0.000 0.851 38 G HN 1.836 nan 8.290 nan 0.000 0.500 39 V N -2.744 117.181 119.914 0.019 0.000 3.001 39 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 39 V C 0.491 176.601 176.094 0.027 0.000 1.099 39 V CA -0.083 62.231 62.300 0.023 0.000 0.989 39 V CB 1.827 33.667 31.823 0.029 0.000 1.040 39 V HN 1.404 nan 8.190 nan 0.000 0.434 40 S N 1.531 117.251 115.700 0.033 0.000 2.652 40 S HA 0.431 4.901 4.470 -0.000 0.000 0.270 40 S C 0.687 175.322 174.600 0.059 0.000 1.243 40 S CA -0.351 57.875 58.200 0.043 0.000 0.999 40 S CB 1.172 64.397 63.200 0.043 0.000 0.973 40 S HN 0.831 nan 8.310 nan 0.000 0.544 41 K N 0.417 120.868 120.400 0.085 0.000 2.097 41 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 41 K C 2.413 179.140 176.600 0.210 0.000 1.049 41 K CA 1.195 57.571 56.287 0.149 0.000 0.933 41 K CB -0.229 32.386 32.500 0.192 0.000 0.717 41 K HN 0.644 nan 8.250 nan 0.000 0.442 42 R N 1.237 121.826 120.500 0.148 0.000 2.083 42 R HA -0.078 4.262 4.340 -0.000 0.000 0.237 42 R C 0.785 177.155 176.300 0.116 0.000 1.137 42 R CA 1.205 57.386 56.100 0.136 0.000 0.951 42 R CB -0.051 30.295 30.300 0.077 0.000 0.851 42 R HN 0.024 nan 8.270 nan 0.000 0.434 46 Q N 0.639 120.507 119.800 0.113 0.000 2.172 46 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 46 Q C 1.605 177.565 176.000 -0.066 0.000 0.964 46 Q CA 1.722 57.542 55.803 0.028 0.000 0.855 46 Q CB 0.166 28.910 28.738 0.011 0.000 0.918 46 Q HN 0.487 nan 8.270 nan 0.000 0.444 47 L N -1.191 119.943 121.223 -0.147 0.000 2.249 47 L HA 0.092 4.432 4.340 -0.000 0.000 0.207 47 L C -0.039 176.377 176.870 -0.757 0.000 1.090 47 L CA 0.301 54.869 54.840 -0.453 0.000 0.802 47 L CB 0.368 42.106 42.059 -0.534 0.000 0.947 47 L HN 0.025 nan 8.230 nan 0.000 0.453 48 F N -1.665 118.270 119.950 -0.025 0.000 2.588 48 F HA 0.241 4.768 4.527 -0.000 0.000 0.310 48 F C 1.002 176.815 175.800 0.022 0.000 1.082 48 F CA -0.953 57.031 58.000 -0.027 0.000 0.929 48 F CB 1.587 40.540 39.000 -0.078 0.000 1.254 48 F HN -0.339 nan 8.300 nan 0.000 0.455 49 E N 1.191 121.531 120.200 0.233 0.000 2.106 49 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 49 E C 0.012 176.762 176.600 0.250 0.000 0.984 49 E CA 1.200 57.719 56.400 0.198 0.000 0.806 49 E CB 0.269 30.044 29.700 0.126 0.000 0.750 49 E HN 0.558 nan 8.360 nan 0.000 0.458 50 S N -2.419 113.387 115.700 0.178 0.000 2.615 50 S HA 0.283 4.753 4.470 -0.000 0.000 0.269 50 S C 0.313 174.906 174.600 -0.012 0.000 1.161 50 S CA -0.531 57.748 58.200 0.132 0.000 0.817 50 S CB 1.063 64.322 63.200 0.098 0.000 1.131 50 S HN 0.045 nan 8.310 nan 0.000 0.467 51 K N 0.170 120.544 120.400 -0.043 0.000 2.209 51 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 51 K C 0.734 177.295 176.600 -0.066 0.000 1.048 51 K CA 1.873 58.100 56.287 -0.101 0.000 0.940 51 K CB -0.391 32.079 32.500 -0.050 0.000 0.729 51 K HN 0.583 nan 8.250 nan 0.000 0.451 52 D N 1.038 121.434 120.400 -0.007 0.000 2.097 52 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 52 D C 1.797 178.087 176.300 -0.016 0.000 0.989 52 D CA 1.047 55.062 54.000 0.025 0.000 0.827 52 D CB -0.060 40.651 40.800 -0.148 0.000 0.966 52 D HN 0.236 nan 8.370 nan 0.000 0.456 53 E N 0.303 120.476 120.200 -0.044 0.000 2.150 53 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 53 E C 2.189 178.697 176.600 -0.153 0.000 0.985 53 E CA 0.104 56.494 56.400 -0.017 0.000 0.814 53 E CB -0.298 29.455 29.700 0.088 0.000 0.752 53 E HN 0.225 nan 8.360 nan 0.000 0.466 54 L N 1.043 122.012 121.223 -0.422 0.000 2.017 54 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 54 L C 2.252 178.857 176.870 -0.442 0.000 1.073 54 L CA 1.466 55.746 54.840 -0.934 0.000 0.745 54 L CB -0.936 40.565 42.059 -0.930 0.000 0.894 54 L HN 0.118 nan 8.230 nan 0.000 0.432 55 L N 0.235 121.325 121.223 -0.223 0.000 2.046 55 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 55 L C 2.538 179.381 176.870 -0.045 0.000 1.077 55 L CA 2.154 56.931 54.840 -0.105 0.000 0.747 55 L CB -1.266 40.775 42.059 -0.030 0.000 0.896 55 L HN 0.335 nan 8.230 nan 0.000 0.432 56 A N -0.521 122.297 122.820 -0.004 0.000 1.908 56 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 56 A C 2.454 180.051 177.584 0.023 0.000 1.181 56 A CA 1.983 54.043 52.037 0.038 0.000 0.627 56 A CB -1.195 17.839 19.000 0.056 0.000 0.818 56 A HN 0.589 nan 8.150 nan 0.000 0.445 57 A N 0.270 123.087 122.820 -0.005 0.000 1.902 57 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 57 A C 2.545 180.142 177.584 0.021 0.000 1.181 57 A CA 2.405 54.466 52.037 0.041 0.000 0.623 57 A CB -1.023 18.058 19.000 0.134 0.000 0.818 57 A HN 1.016 nan 8.150 nan 0.000 0.443 58 S N 0.181 115.859 115.700 -0.037 0.000 2.356 58 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 58 S C 1.936 176.544 174.600 0.014 0.000 1.032 58 S CA 1.499 59.686 58.200 -0.020 0.000 1.005 58 S CB -0.840 62.322 63.200 -0.063 0.000 0.867 58 S HN 0.430 nan 8.310 nan 0.000 0.449 59 L N 1.405 122.644 121.223 0.026 0.000 1.989 59 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 59 L C 2.971 179.894 176.870 0.089 0.000 1.071 59 L CA 1.995 56.888 54.840 0.088 0.000 0.749 59 L CB -0.535 41.592 42.059 0.114 0.000 0.890 59 L HN 0.380 nan 8.230 nan 0.000 0.431 60 K N 0.429 120.864 120.400 0.058 0.000 2.002 60 K HA -0.199 4.120 4.320 -0.000 0.000 0.209 60 K C 1.917 178.543 176.600 0.044 0.000 1.048 60 K CA 1.685 57.998 56.287 0.042 0.000 0.930 60 K CB 0.001 32.526 32.500 0.042 0.000 0.714 60 K HN 0.312 nan 8.250 nan 0.000 0.438 61 E N -0.275 119.955 120.200 0.050 0.000 2.347 61 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 61 E C 1.727 178.358 176.600 0.051 0.000 1.008 61 E CA 0.600 57.030 56.400 0.049 0.000 0.852 61 E CB 0.191 29.925 29.700 0.057 0.000 0.783 61 E HN 0.263 nan 8.360 nan 0.000 0.505 62 R N 0.281 120.817 120.500 0.059 0.000 2.334 62 R HA 0.050 4.390 4.340 -0.000 0.000 0.216 62 R C 2.326 178.694 176.300 0.113 0.000 0.905 62 R CA 0.587 56.730 56.100 0.070 0.000 1.064 62 R CB 0.262 30.595 30.300 0.054 0.000 1.046 62 R HN 0.086 nan 8.270 nan 0.000 0.508 63 S N 0.844 116.608 115.700 0.107 0.000 2.383 63 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 63 S C 2.260 176.959 174.600 0.165 0.000 1.026 63 S CA 0.915 59.203 58.200 0.147 0.000 0.981 63 S CB -0.134 63.080 63.200 0.022 0.000 0.818 63 S HN 0.313 nan 8.310 nan 0.000 0.472 64 A N 2.240 125.108 122.820 0.080 0.000 1.940 64 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 64 A C 2.526 180.134 177.584 0.039 0.000 1.176 64 A CA 1.966 54.028 52.037 0.040 0.000 0.631 64 A CB -1.466 17.545 19.000 0.018 0.000 0.814 64 A HN 0.896 nan 8.150 nan 0.000 0.446 65 A N -1.148 121.714 122.820 0.070 0.000 1.930 65 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 65 A C 2.023 179.655 177.584 0.081 0.000 1.175 65 A CA 1.466 53.538 52.037 0.057 0.000 0.627 65 A CB -0.680 18.357 19.000 0.062 0.000 0.815 65 A HN 0.829 nan 8.150 nan 0.000 0.443 66 F N 0.835 120.790 119.950 0.009 0.000 2.102 66 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 66 F C 2.059 177.853 175.800 -0.010 0.000 1.105 66 F CA 2.046 60.063 58.000 0.027 0.000 1.239 66 F CB -0.508 38.557 39.000 0.108 0.000 0.991 66 F HN 0.005 nan 8.300 nan 0.000 0.474 67 V N 1.145 120.891 119.914 -0.281 0.000 2.332 67 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 67 V C 2.866 178.753 176.094 -0.345 0.000 1.055 67 V CA 1.874 63.910 62.300 -0.440 0.000 1.038 67 V CB -1.657 30.053 31.823 -0.188 0.000 0.651 67 V HN 0.559 nan 8.190 nan 0.000 0.450 68 A N -0.546 122.159 122.820 -0.192 0.000 1.978 68 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 68 A C 2.295 179.797 177.584 -0.137 0.000 1.170 68 A CA 2.033 53.988 52.037 -0.138 0.000 0.636 68 A CB -0.327 18.629 19.000 -0.072 0.000 0.810 68 A HN 0.595 nan 8.150 nan 0.000 0.448 69 K N -0.999 119.303 120.400 -0.164 0.000 2.202 69 K HA 0.229 4.549 4.320 -0.000 0.000 0.201 69 K C 2.203 178.712 176.600 -0.151 0.000 1.051 69 K CA 0.738 56.956 56.287 -0.115 0.000 0.977 69 K CB -0.109 32.345 32.500 -0.077 0.000 0.792 69 K HN 0.363 nan 8.250 nan 0.000 0.469 70 A N 1.247 123.835 122.820 -0.388 0.000 2.066 70 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 70 A C 0.961 178.396 177.584 -0.248 0.000 1.157 70 A CA 0.697 52.495 52.037 -0.398 0.000 0.670 70 A CB -0.146 18.323 19.000 -0.885 0.000 0.804 70 A HN 0.075 nan 8.150 nan 0.000 0.453 71 L N 0.261 121.297 121.223 -0.310 0.000 2.330 71 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 71 L C -2.399 174.290 176.870 -0.302 0.000 1.013 71 L CA -2.513 52.090 54.840 -0.396 0.000 0.816 71 L CB 1.710 43.370 42.059 -0.666 0.000 1.287 71 L HN -0.002 nan 8.230 nan 0.000 0.435 72 P HA 0.213 nan 4.420 nan 0.000 0.274 72 P C -2.643 174.431 177.300 -0.377 0.000 1.237 72 P CA -1.296 61.295 63.100 -0.847 0.000 0.793 72 P CB -0.202 31.041 31.700 -0.761 0.000 0.977 73 P HA 0.097 nan 4.420 nan 0.000 0.276 73 P C 0.751 177.988 177.300 -0.105 0.000 1.252 73 P CA -0.218 62.788 63.100 -0.158 0.000 0.802 73 P CB 0.441 32.069 31.700 -0.119 0.000 1.035 74 A N 1.962 124.742 122.820 -0.067 0.000 1.873 74 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 74 A C 1.027 178.592 177.584 -0.032 0.000 1.269 74 A CA 2.049 54.063 52.037 -0.038 0.000 0.671 74 A CB -1.293 17.688 19.000 -0.031 0.000 0.842 74 A HN 0.646 nan 8.150 nan 0.000 0.460 75 D N -0.468 119.912 120.400 -0.034 0.000 3.018 75 D HA 0.182 4.822 4.640 -0.000 0.000 0.331 75 D C -0.464 175.819 176.300 -0.029 0.000 1.334 75 D CA 0.197 54.181 54.000 -0.026 0.000 0.900 75 D CB 0.255 41.043 40.800 -0.019 0.000 1.059 75 D HN 0.602 nan 8.370 nan 0.000 0.498 76 D N -0.435 119.941 120.400 -0.041 0.000 2.349 76 D HA -0.008 4.632 4.640 -0.000 0.000 0.224 76 D C 1.583 177.870 176.300 -0.022 0.000 1.029 76 D CA 0.184 54.158 54.000 -0.042 0.000 0.879 76 D CB -0.058 40.694 40.800 -0.081 0.000 0.906 76 D HN 0.317 nan 8.370 nan 0.000 0.528 77 G N 0.502 109.293 108.800 -0.015 0.000 2.166 77 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 77 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 77 G C 0.240 175.140 174.900 0.001 0.000 0.986 77 G CA 0.206 45.302 45.100 -0.006 0.000 0.683 77 G HN 0.472 nan 8.290 nan 0.000 0.527 78 R N 0.505 121.005 120.500 0.001 0.000 2.500 78 R HA 0.538 4.878 4.340 -0.000 0.000 0.275 78 R C 1.183 177.494 176.300 0.018 0.000 1.051 78 R CA 0.221 56.331 56.100 0.016 0.000 1.088 78 R CB 0.867 31.181 30.300 0.023 0.000 1.063 78 R HN 0.463 nan 8.270 nan 0.000 0.511 79 S N 1.761 117.478 115.700 0.027 0.000 2.624 79 S HA 0.150 4.620 4.470 -0.000 0.000 0.263 79 S C -1.816 172.800 174.600 0.028 0.000 1.287 79 S CA -1.196 57.017 58.200 0.021 0.000 0.990 79 S CB 1.109 64.323 63.200 0.023 0.000 0.950 79 S HN 0.306 nan 8.310 nan 0.000 0.561 80 P HA -0.109 nan 4.420 nan 0.000 0.215 80 P C 1.505 178.833 177.300 0.045 0.000 1.157 80 P CA 1.445 64.549 63.100 0.006 0.000 0.874 80 P CB 0.002 31.695 31.700 -0.012 0.000 0.790 81 R N -0.225 120.302 120.500 0.045 0.000 2.091 81 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 81 R C 2.292 178.654 176.300 0.105 0.000 1.136 81 R CA 1.462 57.600 56.100 0.063 0.000 0.959 81 R CB -0.703 29.619 30.300 0.037 0.000 0.856 81 R HN 0.363 nan 8.270 nan 0.000 0.437 82 E N 0.282 120.540 120.200 0.097 0.000 2.077 82 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 82 E C 2.123 178.842 176.600 0.198 0.000 0.989 82 E CA 1.012 57.489 56.400 0.129 0.000 0.800 82 E CB -0.013 29.744 29.700 0.096 0.000 0.746 82 E HN 0.288 nan 8.360 nan 0.000 0.452 83 R N 0.310 120.919 120.500 0.182 0.000 2.092 83 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 83 R C 2.356 178.918 176.300 0.437 0.000 1.119 83 R CA 0.993 57.248 56.100 0.259 0.000 0.970 83 R CB -0.214 30.208 30.300 0.203 0.000 0.864 83 R HN 0.204 nan 8.270 nan 0.000 0.440 84 I N 0.742 121.544 120.570 0.387 0.000 2.202 84 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 84 I C 3.022 179.473 176.117 0.557 0.000 1.091 84 I CA 1.161 62.782 61.300 0.535 0.000 1.368 84 I CB -0.775 37.438 38.000 0.356 0.000 1.058 84 I HN 0.153 nan 8.210 nan 0.000 0.410 85 L N -0.032 121.410 121.223 0.365 0.000 2.042 85 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 85 L C 2.692 179.771 176.870 0.348 0.000 1.076 85 L CA 2.400 57.427 54.840 0.312 0.000 0.749 85 L CB -2.090 40.077 42.059 0.181 0.000 0.893 85 L HN 0.381 nan 8.230 nan 0.000 0.432 86 Y N 0.213 120.639 120.300 0.211 0.000 2.114 86 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 86 Y C 2.579 178.562 175.900 0.138 0.000 1.165 86 Y CA 2.543 60.730 58.100 0.144 0.000 1.148 86 Y CB -0.378 38.149 38.460 0.112 0.000 0.972 86 Y HN 0.106 nan 8.280 nan 0.000 0.504 87 V N -0.178 119.986 119.914 0.417 0.000 2.282 87 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 87 V C 2.133 178.278 176.094 0.085 0.000 1.057 87 V CA 2.339 64.767 62.300 0.213 0.000 1.032 87 V CB -0.961 31.004 31.823 0.237 0.000 0.645 87 V HN 0.386 nan 8.190 nan 0.000 0.447 88 F N 0.217 120.309 119.950 0.237 0.000 2.325 88 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 88 F C 2.363 178.167 175.800 0.008 0.000 1.090 88 F CA 1.186 59.266 58.000 0.134 0.000 1.392 88 F CB -0.458 38.609 39.000 0.112 0.000 1.053 88 F HN 0.186 nan 8.300 nan 0.000 0.521 89 E N 0.060 120.331 120.200 0.118 0.000 2.077 89 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 89 E C 2.329 178.863 176.600 -0.111 0.000 0.989 89 E CA 0.809 57.195 56.400 -0.024 0.000 0.800 89 E CB -0.109 29.536 29.700 -0.092 0.000 0.746 89 E HN 0.213 nan 8.360 nan 0.000 0.452 90 R N 0.467 120.862 120.500 -0.174 0.000 2.091 90 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 90 R C 2.373 178.583 176.300 -0.150 0.000 1.136 90 R CA 0.959 56.949 56.100 -0.183 0.000 0.959 90 R CB -0.801 29.395 30.300 -0.173 0.000 0.856 90 R HN 0.163 nan 8.270 nan 0.000 0.437 91 V N 0.948 120.788 119.914 -0.124 0.000 2.358 91 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 91 V C 2.427 178.372 176.094 -0.248 0.000 1.047 91 V CA 1.833 64.009 62.300 -0.207 0.000 1.035 91 V CB -0.488 31.191 31.823 -0.240 0.000 0.658 91 V HN 0.385 nan 8.190 nan 0.000 0.452 92 E N 0.252 120.370 120.200 -0.137 0.000 2.110 92 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 92 E C 2.283 178.781 176.600 -0.170 0.000 0.988 92 E CA 1.573 57.898 56.400 -0.126 0.000 0.804 92 E CB -0.059 29.608 29.700 -0.055 0.000 0.745 92 E HN 0.599 nan 8.360 nan 0.000 0.458 93 S N 0.645 116.244 115.700 -0.168 0.000 2.345 93 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 93 S C 1.911 176.380 174.600 -0.219 0.000 1.031 93 S CA 1.299 59.404 58.200 -0.158 0.000 0.996 93 S CB -0.277 62.842 63.200 -0.135 0.000 0.882 93 S HN 0.349 nan 8.310 nan 0.000 0.445 94 Q N 0.851 120.461 119.800 -0.317 0.000 2.234 94 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 94 Q C 2.380 177.923 176.000 -0.761 0.000 0.980 94 Q CA 1.166 56.687 55.803 -0.471 0.000 0.869 94 Q CB -0.398 28.019 28.738 -0.535 0.000 0.912 94 Q HN 0.596 nan 8.270 nan 0.000 0.436 95 A N 0.824 123.195 122.820 -0.748 0.000 2.024 95 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 95 A C 2.176 179.651 177.584 -0.181 0.000 1.164 95 A CA 1.589 53.325 52.037 -0.501 0.000 0.643 95 A CB -0.814 18.026 19.000 -0.266 0.000 0.806 95 A HN 0.482 nan 8.150 nan 0.000 0.451 96 G N -0.955 107.751 108.800 -0.156 0.000 2.623 96 G HA2 0.352 4.312 3.960 -0.000 0.000 0.214 96 G HA3 0.352 4.312 3.960 -0.000 0.000 0.214 96 G C 0.715 175.598 174.900 -0.027 0.000 1.138 96 G CA 0.580 45.640 45.100 -0.066 0.000 0.794 96 G HN 0.806 nan 8.290 nan 0.000 0.535 97 A N 1.325 124.126 122.820 -0.032 0.000 2.440 97 A HA 0.507 4.827 4.320 -0.000 0.000 0.251 97 A C -0.165 177.480 177.584 0.101 0.000 1.089 97 A CA -0.837 51.223 52.037 0.038 0.000 0.779 97 A CB 0.840 19.873 19.000 0.055 0.000 1.022 97 A HN 0.148 nan 8.150 nan 0.000 0.492 98 P HA -0.143 nan 4.420 nan 0.000 0.215 98 P C 0.157 177.515 177.300 0.097 0.000 1.153 98 P CA 1.302 64.447 63.100 0.074 0.000 0.853 98 P CB 0.094 31.823 31.700 0.048 0.000 0.788 99 D N -1.304 119.168 120.400 0.120 0.000 2.328 99 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 99 D C 0.394 176.814 176.300 0.199 0.000 1.066 99 D CA -0.176 53.900 54.000 0.126 0.000 0.861 99 D CB -0.816 40.058 40.800 0.122 0.000 0.912 99 D HN 0.153 nan 8.370 nan 0.000 0.521 100 F N 2.016 122.013 119.950 0.078 0.000 2.543 100 F HA 0.040 4.567 4.527 -0.000 0.000 0.375 100 F C 1.007 176.829 175.800 0.035 0.000 1.075 100 F CA 0.408 58.475 58.000 0.112 0.000 1.225 100 F CB 0.619 39.659 39.000 0.066 0.000 1.099 100 F HN -0.195 nan 8.300 nan 0.000 0.561 101 Q N 5.229 124.598 119.800 -0.718 0.000 2.115 101 Q HA 0.323 4.663 4.340 -0.000 0.000 0.249 101 Q C 0.523 175.968 176.000 -0.925 0.000 0.830 101 Q CA 0.128 55.443 55.803 -0.814 0.000 1.104 101 Q CB 0.743 28.923 28.738 -0.930 0.000 1.207 101 Q HN 1.081 nan 8.270 nan 0.000 0.464 102 G N 1.040 108.889 108.800 -1.586 0.000 2.627 102 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.214 102 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.214 102 G C -0.477 174.237 174.900 -0.309 0.000 1.331 102 G CA -0.548 44.072 45.100 -0.801 0.000 0.891 102 G HN 0.326 nan 8.290 nan 0.000 0.539 103 C N 1.185 120.475 119.300 -0.016 0.000 2.566 103 C HA 0.561 5.021 4.460 -0.000 0.000 0.393 103 C C 2.307 177.281 174.990 -0.026 0.000 1.309 103 C CA 0.727 59.805 59.018 0.099 0.000 1.801 103 C CB -0.230 27.656 27.740 0.244 0.000 2.493 103 C HN 0.930 nan 8.230 nan 0.000 0.575 104 R N 3.070 123.446 120.500 -0.206 0.000 2.091 104 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 104 R C 1.169 177.193 176.300 -0.461 0.000 1.136 104 R CA 2.332 58.198 56.100 -0.389 0.000 0.959 104 R CB -0.280 29.468 30.300 -0.919 0.000 0.856 104 R HN 0.925 nan 8.270 nan 0.000 0.437 105 Y N 0.039 120.296 120.300 -0.073 0.000 2.184 105 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 105 Y C 2.077 177.974 175.900 -0.005 0.000 1.129 105 Y CA 0.651 58.714 58.100 -0.061 0.000 1.144 105 Y CB -0.740 37.654 38.460 -0.110 0.000 0.995 105 Y HN 0.074 nan 8.280 nan 0.000 0.513 106 L N 0.661 121.972 121.223 0.146 0.000 2.012 106 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 106 L C 2.404 179.296 176.870 0.037 0.000 1.073 106 L CA 1.995 56.898 54.840 0.106 0.000 0.748 106 L CB -1.152 40.981 42.059 0.124 0.000 0.891 106 L HN 0.179 nan 8.230 nan 0.000 0.431 107 A N -1.166 121.647 122.820 -0.013 0.000 1.883 107 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 107 A C 2.311 179.861 177.584 -0.057 0.000 1.186 107 A CA 2.187 54.188 52.037 -0.060 0.000 0.624 107 A CB -1.255 17.674 19.000 -0.118 0.000 0.822 107 A HN 0.314 nan 8.150 nan 0.000 0.444 108 V N -0.022 119.860 119.914 -0.053 0.000 2.282 108 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 108 V C 2.719 178.783 176.094 -0.050 0.000 1.057 108 V CA 2.518 64.782 62.300 -0.061 0.000 1.032 108 V CB -0.896 30.902 31.823 -0.042 0.000 0.645 108 V HN 0.692 nan 8.190 nan 0.000 0.447 109 Q N -0.788 119.015 119.800 0.004 0.000 2.079 109 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 109 Q C 2.242 178.246 176.000 0.008 0.000 0.974 109 Q CA 1.740 57.558 55.803 0.026 0.000 0.840 109 Q CB -0.212 28.580 28.738 0.090 0.000 0.898 109 Q HN 0.580 nan 8.270 nan 0.000 0.430 110 I N 0.808 121.381 120.570 0.005 0.000 2.226 110 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 110 I C 1.981 178.083 176.117 -0.026 0.000 1.100 110 I CA 1.278 62.577 61.300 -0.003 0.000 1.374 110 I CB -0.175 37.822 38.000 -0.006 0.000 1.057 110 I HN 0.239 nan 8.210 nan 0.000 0.413 111 E N 0.612 120.783 120.200 -0.048 0.000 2.107 111 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 111 E C 2.291 178.850 176.600 -0.070 0.000 0.982 111 E CA 0.965 57.328 56.400 -0.062 0.000 0.809 111 E CB -0.005 29.646 29.700 -0.081 0.000 0.756 111 E HN 0.466 nan 8.360 nan 0.000 0.459 112 L N 0.637 121.803 121.223 -0.095 0.000 2.156 112 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 112 L C 0.604 177.445 176.870 -0.049 0.000 1.095 112 L CA 0.524 55.291 54.840 -0.121 0.000 0.770 112 L CB -0.225 41.678 42.059 -0.259 0.000 0.914 112 L HN 0.027 nan 8.230 nan 0.000 0.439 113 K N 0.845 121.230 120.400 -0.025 0.000 3.077 113 K HA -0.235 4.085 4.320 -0.000 0.000 0.264 113 K C -0.443 176.166 176.600 0.014 0.000 1.008 113 K CA 0.800 57.087 56.287 -0.001 0.000 0.740 113 K CB -1.479 31.021 32.500 -0.001 0.000 1.273 113 K HN 0.312 nan 8.250 nan 0.000 0.477 114 D N 0.071 120.485 120.400 0.022 0.000 2.312 114 D HA 0.112 4.752 4.640 -0.000 0.000 0.229 114 D C 0.607 176.942 176.300 0.059 0.000 1.337 114 D CA -0.357 53.673 54.000 0.050 0.000 0.964 114 D CB 0.817 41.673 40.800 0.092 0.000 1.456 114 D HN 0.108 nan 8.370 nan 0.000 0.547 115 Q N 1.501 121.317 119.800 0.028 0.000 2.291 115 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 115 Q C 1.595 177.594 176.000 -0.002 0.000 0.976 115 Q CA 1.384 57.188 55.803 0.000 0.000 0.875 115 Q CB 0.253 28.965 28.738 -0.044 0.000 0.927 115 Q HN 0.511 nan 8.270 nan 0.000 0.450 116 A N 0.095 122.927 122.820 0.021 0.000 2.178 116 A HA -0.067 4.253 4.320 -0.000 0.000 0.211 116 A C 0.653 178.268 177.584 0.052 0.000 1.157 116 A CA -0.153 51.892 52.037 0.014 0.000 0.780 116 A CB -0.226 18.774 19.000 0.000 0.000 0.828 116 A HN 0.304 nan 8.150 nan 0.000 0.476 117 H N 1.471 120.536 119.070 -0.008 0.000 3.034 117 H HA 0.038 4.594 4.556 -0.000 0.000 0.324 117 H C -1.503 173.827 175.328 0.004 0.000 1.015 117 H CA -0.910 55.138 56.048 0.000 0.000 1.429 117 H CB 1.164 30.928 29.762 0.003 0.000 1.429 117 H HN 0.120 nan 8.280 nan 0.000 0.585 118 P HA -0.148 nan 4.420 nan 0.000 0.218 118 P C 1.057 178.469 177.300 0.188 0.000 1.148 118 P CA 1.760 64.897 63.100 0.061 0.000 0.822 118 P CB 0.066 31.744 31.700 -0.037 0.000 0.784 119 A N -0.017 123.047 122.820 0.407 0.000 1.930 119 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 119 A C 2.520 180.190 177.584 0.144 0.000 1.175 119 A CA 1.795 53.966 52.037 0.224 0.000 0.627 119 A CB -1.415 17.674 19.000 0.147 0.000 0.815 119 A HN 0.150 nan 8.150 nan 0.000 0.443 120 S N -0.450 115.337 115.700 0.145 0.000 2.368 120 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 120 S C 2.094 176.774 174.600 0.134 0.000 1.030 120 S CA 1.354 59.612 58.200 0.097 0.000 0.999 120 S CB -0.286 62.955 63.200 0.069 0.000 0.844 120 S HN 0.604 nan 8.310 nan 0.000 0.459 121 R N 0.427 120.996 120.500 0.116 0.000 2.081 121 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 121 R C 2.221 178.596 176.300 0.125 0.000 1.131 121 R CA 1.270 57.422 56.100 0.088 0.000 0.960 121 R CB -0.659 29.666 30.300 0.042 0.000 0.856 121 R HN 0.247 nan 8.270 nan 0.000 0.436 122 V N 1.068 121.045 119.914 0.106 0.000 2.295 122 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 122 V C 2.457 178.595 176.094 0.073 0.000 1.049 122 V CA 2.006 64.354 62.300 0.081 0.000 1.024 122 V CB -0.701 31.166 31.823 0.073 0.000 0.648 122 V HN 0.420 nan 8.190 nan 0.000 0.447 123 A N -1.061 121.832 122.820 0.121 0.000 1.902 123 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 123 A C 2.161 179.801 177.584 0.094 0.000 1.181 123 A CA 2.082 54.205 52.037 0.142 0.000 0.623 123 A CB -0.819 18.302 19.000 0.201 0.000 0.818 123 A HN 0.638 nan 8.150 nan 0.000 0.443 124 Y N 0.185 120.498 120.300 0.021 0.000 2.165 124 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 124 Y C 2.606 178.496 175.900 -0.018 0.000 1.155 124 Y CA 2.458 60.566 58.100 0.013 0.000 1.164 124 Y CB -0.212 38.262 38.460 0.023 0.000 0.978 124 Y HN 0.418 nan 8.280 nan 0.000 0.513 125 Q N 0.562 120.459 119.800 0.163 0.000 2.083 125 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 125 Q C 2.059 178.008 176.000 -0.085 0.000 0.969 125 Q CA 2.121 57.961 55.803 0.062 0.000 0.838 125 Q CB -0.519 28.265 28.738 0.077 0.000 0.900 125 Q HN 0.669 nan 8.270 nan 0.000 0.436 126 I N 0.307 120.785 120.570 -0.153 0.000 2.208 126 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 126 I C 1.937 177.884 176.117 -0.282 0.000 1.097 126 I CA 1.219 62.344 61.300 -0.292 0.000 1.363 126 I CB -0.266 37.357 38.000 -0.628 0.000 1.051 126 I HN 0.117 nan 8.210 nan 0.000 0.413 127 K N 0.785 121.031 120.400 -0.257 0.000 2.217 127 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 127 K C 2.122 178.580 176.600 -0.236 0.000 1.051 127 K CA 1.224 57.378 56.287 -0.222 0.000 0.952 127 K CB -0.362 32.051 32.500 -0.145 0.000 0.736 127 K HN 0.308 nan 8.250 nan 0.000 0.453 128 A N 1.865 124.525 122.820 -0.268 0.000 1.930 128 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 128 A C 1.646 179.151 177.584 -0.132 0.000 1.175 128 A CA 1.579 53.490 52.037 -0.209 0.000 0.627 128 A CB -0.264 18.626 19.000 -0.182 0.000 0.815 128 A HN 0.160 nan 8.150 nan 0.000 0.443 129 D N -0.421 119.899 120.400 -0.133 0.000 2.117 129 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 129 D C 1.138 177.345 176.300 -0.156 0.000 0.987 129 D CA 0.568 54.500 54.000 -0.114 0.000 0.829 129 D CB -0.542 40.191 40.800 -0.112 0.000 0.961 129 D HN 0.389 nan 8.370 nan 0.000 0.460 133 F N 1.155 120.984 119.950 -0.202 0.000 2.075 133 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 133 F C 1.777 177.521 175.800 -0.093 0.000 1.113 133 F CA 2.577 60.447 58.000 -0.216 0.000 1.218 133 F CB -0.321 38.449 39.000 -0.383 0.000 0.984 133 F HN 0.184 nan 8.300 nan 0.000 0.472 134 F N 0.789 120.742 119.950 0.006 0.000 2.126 134 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 134 F C 2.597 178.326 175.800 -0.120 0.000 1.096 134 F CA 1.558 59.520 58.000 -0.064 0.000 1.255 134 F CB -1.388 37.672 39.000 0.102 0.000 0.997 134 F HN -0.039 nan 8.300 nan 0.000 0.479 135 R N 0.552 121.115 120.500 0.106 0.000 2.083 135 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 135 R C 2.453 178.732 176.300 -0.035 0.000 1.137 135 R CA 1.934 58.057 56.100 0.038 0.000 0.951 135 R CB -1.213 29.107 30.300 0.033 0.000 0.851 135 R HN 0.199 nan 8.270 nan 0.000 0.434 136 S N -0.090 115.552 115.700 -0.097 0.000 2.356 136 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 136 S C 1.631 176.131 174.600 -0.167 0.000 1.032 136 S CA 1.266 59.389 58.200 -0.129 0.000 1.005 136 S CB -0.279 62.831 63.200 -0.150 0.000 0.867 136 S HN 0.423 nan 8.310 nan 0.000 0.449 137 E N 1.286 121.315 120.200 -0.285 0.000 2.110 137 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 137 E C 2.371 178.911 176.600 -0.099 0.000 0.988 137 E CA 1.068 57.327 56.400 -0.235 0.000 0.804 137 E CB -0.732 28.759 29.700 -0.349 0.000 0.745 137 E HN 0.616 nan 8.360 nan 0.000 0.458 138 A N 1.420 124.206 122.820 -0.058 0.000 1.877 138 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 138 A C 2.162 179.730 177.584 -0.026 0.000 1.186 138 A CA 1.822 53.846 52.037 -0.021 0.000 0.620 138 A CB -0.518 18.484 19.000 0.003 0.000 0.822 138 A HN 0.293 nan 8.150 nan 0.000 0.443 139 E N -0.677 119.504 120.200 -0.033 0.000 2.106 139 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 139 E C 2.277 178.858 176.600 -0.031 0.000 0.984 139 E CA 1.017 57.401 56.400 -0.027 0.000 0.806 139 E CB -0.110 29.574 29.700 -0.026 0.000 0.750 139 E HN 0.565 nan 8.360 nan 0.000 0.458 140 R N -0.554 119.919 120.500 -0.045 0.000 2.115 140 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 140 R C 2.062 178.344 176.300 -0.030 0.000 1.111 140 R CA 1.220 57.295 56.100 -0.041 0.000 0.976 140 R CB -0.224 30.042 30.300 -0.056 0.000 0.870 140 R HN 0.198 nan 8.270 nan 0.000 0.445 141 G N -1.087 107.695 108.800 -0.030 0.000 2.920 141 G HA2 0.093 4.053 3.960 -0.000 0.000 0.208 141 G HA3 0.093 4.053 3.960 -0.000 0.000 0.208 141 G C 0.674 175.566 174.900 -0.014 0.000 1.159 141 G CA 0.346 45.435 45.100 -0.018 0.000 0.784 141 G HN 0.512 nan 8.290 nan 0.000 0.535 142 G N -0.777 108.015 108.800 -0.015 0.000 2.182 142 G HA2 0.126 4.086 3.960 -0.000 0.000 0.248 142 G HA3 0.126 4.086 3.960 -0.000 0.000 0.248 142 G C 0.476 175.370 174.900 -0.010 0.000 1.042 142 G CA 0.174 45.268 45.100 -0.011 0.000 0.775 142 G HN 1.331 nan 8.290 nan 0.000 0.501 143 A N 0.029 122.842 122.820 -0.011 0.000 2.498 143 A HA 0.698 5.018 4.320 -0.000 0.000 0.239 143 A C 1.783 179.363 177.584 -0.007 0.000 1.068 143 A CA 1.369 53.401 52.037 -0.009 0.000 0.766 143 A CB 0.501 19.495 19.000 -0.009 0.000 1.003 143 A HN 1.663 nan 8.150 nan 0.000 0.497 144 S N 0.622 116.317 115.700 -0.007 0.000 2.365 144 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 144 S C 0.616 175.214 174.600 -0.002 0.000 1.039 144 S CA 1.996 60.193 58.200 -0.005 0.000 1.033 144 S CB -0.152 63.044 63.200 -0.005 0.000 0.887 144 S HN 0.849 nan 8.310 nan 0.000 0.447 145 D N -0.486 119.913 120.400 -0.001 0.000 2.364 145 D HA 0.384 5.024 4.640 -0.000 0.000 0.251 145 D C -2.343 173.960 176.300 0.005 0.000 1.282 145 D CA -1.966 52.035 54.000 0.002 0.000 0.927 145 D CB 1.594 42.396 40.800 0.004 0.000 1.267 145 D HN 0.029 nan 8.370 nan 0.000 0.531 146 P HA -0.078 nan 4.420 nan 0.000 0.216 146 P C 0.932 178.245 177.300 0.022 0.000 1.150 146 P CA 0.788 63.894 63.100 0.009 0.000 0.837 146 P CB 0.555 32.257 31.700 0.004 0.000 0.786 147 D N -0.770 119.643 120.400 0.022 0.000 2.097 147 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 147 D C 1.921 178.241 176.300 0.033 0.000 0.989 147 D CA 0.963 54.981 54.000 0.030 0.000 0.827 147 D CB -0.785 40.030 40.800 0.026 0.000 0.966 147 D HN 0.039 nan 8.370 nan 0.000 0.456 148 L N 0.791 122.028 121.223 0.023 0.000 1.994 148 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 148 L C 2.199 179.079 176.870 0.017 0.000 1.071 148 L CA 1.364 56.216 54.840 0.020 0.000 0.745 148 L CB -0.833 41.233 42.059 0.011 0.000 0.892 148 L HN 0.004 nan 8.230 nan 0.000 0.431 149 L N -0.143 121.086 121.223 0.011 0.000 2.083 149 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 149 L C 2.472 179.349 176.870 0.011 0.000 1.083 149 L CA 2.046 56.885 54.840 -0.002 0.000 0.752 149 L CB -1.106 40.948 42.059 -0.009 0.000 0.899 149 L HN 0.326 nan 8.230 nan 0.000 0.433 150 A N -0.451 122.401 122.820 0.054 0.000 1.902 150 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 150 A C 2.407 180.067 177.584 0.125 0.000 1.181 150 A CA 1.727 53.840 52.037 0.127 0.000 0.623 150 A CB -0.503 18.580 19.000 0.138 0.000 0.818 150 A HN 0.491 nan 8.150 nan 0.000 0.443 151 R N -0.573 119.977 120.500 0.083 0.000 2.096 151 R HA -0.141 4.198 4.340 -0.000 0.000 0.235 151 R C 2.493 178.835 176.300 0.069 0.000 1.127 151 R CA 1.662 57.810 56.100 0.080 0.000 0.968 151 R CB -0.324 30.011 30.300 0.059 0.000 0.861 151 R HN 0.689 nan 8.270 nan 0.000 0.440 152 Q N 0.499 120.320 119.800 0.035 0.000 2.020 152 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 152 Q C 2.273 178.274 176.000 0.002 0.000 0.982 152 Q CA 1.320 57.130 55.803 0.011 0.000 0.838 152 Q CB -0.145 28.581 28.738 -0.021 0.000 0.899 152 Q HN 0.327 nan 8.270 nan 0.000 0.423 153 L N -0.015 121.169 121.223 -0.066 0.000 2.042 153 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 153 L C 2.409 179.320 176.870 0.068 0.000 1.076 153 L CA 0.697 55.429 54.840 -0.180 0.000 0.749 153 L CB -0.396 41.254 42.059 -0.681 0.000 0.893 153 L HN 0.260 nan 8.230 nan 0.000 0.432 154 I N -0.354 120.328 120.570 0.188 0.000 2.394 154 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 154 I C 2.196 178.503 176.117 0.317 0.000 1.136 154 I CA 1.162 62.690 61.300 0.380 0.000 1.425 154 I CB -0.125 38.065 38.000 0.317 0.000 1.079 154 I HN 0.107 nan 8.210 nan 0.000 0.425 155 L N -0.841 120.505 121.223 0.205 0.000 2.046 155 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 155 L C 2.350 179.336 176.870 0.194 0.000 1.077 155 L CA 1.372 56.313 54.840 0.168 0.000 0.747 155 L CB -0.219 41.902 42.059 0.103 0.000 0.896 155 L HN 0.046 nan 8.230 nan 0.000 0.432 156 V N -0.508 119.525 119.914 0.198 0.000 2.427 156 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 156 V C 2.196 178.519 176.094 0.381 0.000 1.051 156 V CA 1.933 64.354 62.300 0.202 0.000 1.048 156 V CB -0.755 31.102 31.823 0.058 0.000 0.666 156 V HN 0.494 nan 8.190 nan 0.000 0.456 157 F N 1.630 121.829 119.950 0.415 0.000 2.095 157 F HA -0.226 4.301 4.527 0.000 0.000 0.298 157 F C 2.133 178.071 175.800 0.230 0.000 1.104 157 F CA 2.228 60.433 58.000 0.343 0.000 1.232 157 F CB -0.238 38.911 39.000 0.248 0.000 0.987 157 F HN 0.212 nan 8.300 nan 0.000 0.475 158 D N -0.161 120.490 120.400 0.419 0.000 2.117 158 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 158 D C 2.481 178.868 176.300 0.145 0.000 0.982 158 D CA 1.430 55.595 54.000 0.275 0.000 0.828 158 D CB -1.084 39.873 40.800 0.260 0.000 0.967 158 D HN 0.413 nan 8.370 nan 0.000 0.464 159 G N 0.719 109.600 108.800 0.136 0.000 2.421 159 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 159 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 159 G C 1.703 176.644 174.900 0.067 0.000 1.171 159 G CA 1.304 46.457 45.100 0.089 0.000 0.775 159 G HN 0.388 nan 8.290 nan 0.000 0.543 160 A N 0.777 123.638 122.820 0.069 0.000 1.877 160 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 160 A C 2.721 180.323 177.584 0.028 0.000 1.186 160 A CA 2.337 54.399 52.037 0.042 0.000 0.620 160 A CB -0.685 18.350 19.000 0.058 0.000 0.822 160 A HN 0.320 nan 8.150 nan 0.000 0.443 161 S N -0.065 115.619 115.700 -0.026 0.000 2.368 161 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 161 S C 2.300 176.957 174.600 0.096 0.000 1.030 161 S CA 1.214 59.449 58.200 0.057 0.000 0.999 161 S CB -0.480 62.692 63.200 -0.046 0.000 0.844 161 S HN 0.797 nan 8.310 nan 0.000 0.459 162 A N 1.942 124.793 122.820 0.052 0.000 1.873 162 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 162 A C 2.171 179.771 177.584 0.026 0.000 1.186 162 A CA 1.149 53.200 52.037 0.024 0.000 0.616 162 A CB -0.425 18.593 19.000 0.030 0.000 0.823 162 A HN 0.392 nan 8.150 nan 0.000 0.442 163 R N -0.620 119.906 120.500 0.044 0.000 2.092 163 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 163 R C 2.456 178.795 176.300 0.064 0.000 1.119 163 R CA 1.087 57.211 56.100 0.041 0.000 0.970 163 R CB -0.395 29.926 30.300 0.035 0.000 0.864 163 R HN 0.511 nan 8.270 nan 0.000 0.440 164 A N 0.721 123.611 122.820 0.117 0.000 1.898 164 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 164 A C 2.373 180.106 177.584 0.249 0.000 1.181 164 A CA 1.589 53.741 52.037 0.192 0.000 0.620 164 A CB -1.023 18.121 19.000 0.240 0.000 0.819 164 A HN 0.445 nan 8.150 nan 0.000 0.442 165 G N 0.575 109.477 108.800 0.171 0.000 2.450 165 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 165 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 165 G C 1.352 176.191 174.900 -0.102 0.000 1.130 165 G CA 1.203 46.229 45.100 -0.124 0.000 0.760 165 G HN 0.888 nan 8.290 nan 0.000 0.557 166 I N -3.144 117.402 120.570 -0.041 0.000 3.956 166 I HA 0.466 4.636 4.170 -0.000 0.000 0.333 166 I C 1.366 177.475 176.117 -0.014 0.000 1.302 166 I CA 0.469 61.741 61.300 -0.045 0.000 1.122 166 I CB 0.094 38.069 38.000 -0.042 0.000 1.013 166 I HN 0.191 nan 8.210 nan 0.000 0.405 167 G N 1.718 110.529 108.800 0.018 0.000 2.147 167 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.244 167 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.244 167 G C 0.873 175.784 174.900 0.018 0.000 1.005 167 G CA 0.385 45.500 45.100 0.025 0.000 0.713 167 G HN 0.708 nan 8.290 nan 0.000 0.515 168 A N -1.084 121.747 122.820 0.018 0.000 2.030 168 A HA 0.459 4.779 4.320 -0.000 0.000 0.215 168 A C 0.955 178.549 177.584 0.016 0.000 1.164 168 A CA 1.629 53.674 52.037 0.013 0.000 0.697 168 A CB 0.289 19.295 19.000 0.011 0.000 0.827 168 A HN 0.585 nan 8.150 nan 0.000 0.457 169 D N -1.405 119.010 120.400 0.024 0.000 2.931 169 D HA 0.091 4.731 4.640 -0.000 0.000 0.215 169 D C -0.601 175.712 176.300 0.023 0.000 1.297 169 D CA -0.290 53.721 54.000 0.019 0.000 0.892 169 D CB 0.845 41.655 40.800 0.017 0.000 1.642 169 D HN 0.130 nan 8.370 nan 0.000 0.560 170 N N 4.233 122.940 118.700 0.012 0.000 2.461 170 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 170 N C 1.336 176.837 175.510 -0.015 0.000 1.134 170 N CA 0.363 53.414 53.050 0.001 0.000 0.878 170 N CB -0.246 38.239 38.487 -0.003 0.000 0.972 170 N HN 0.635 nan 8.380 nan 0.000 0.456 171 L N -2.080 119.138 121.223 -0.008 0.000 5.044 171 L HA -0.229 4.111 4.340 -0.000 0.000 0.412 171 L C -0.297 176.563 176.870 -0.016 0.000 0.971 171 L CA 0.919 55.752 54.840 -0.012 0.000 1.411 171 L CB -3.081 38.967 42.059 -0.019 0.000 1.884 171 L HN 0.488 nan 8.230 nan 0.000 0.631 172 T N -0.657 113.887 114.554 -0.018 0.000 2.829 172 T HA 0.379 4.729 4.350 -0.000 0.000 0.293 172 T C 1.454 176.146 174.700 -0.015 0.000 0.970 172 T CA 0.626 62.716 62.100 -0.018 0.000 1.168 172 T CB 1.247 70.105 68.868 -0.016 0.000 0.911 172 T HN 1.106 nan 8.240 nan 0.000 0.535 173 G N 2.163 110.954 108.800 -0.015 0.000 2.155 173 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 173 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 173 G C 0.335 175.225 174.900 -0.018 0.000 0.983 173 G CA 0.411 45.502 45.100 -0.015 0.000 0.676 173 G HN 0.950 nan 8.290 nan 0.000 0.528 174 L N -0.658 120.554 121.223 -0.019 0.000 2.547 174 L HA 0.487 4.827 4.340 -0.000 0.000 0.218 174 L C 2.348 179.196 176.870 -0.035 0.000 1.048 174 L CA 0.817 55.644 54.840 -0.023 0.000 0.859 174 L CB -0.207 41.844 42.059 -0.014 0.000 1.128 174 L HN 0.109 nan 8.230 nan 0.000 0.483 175 I N -0.595 119.956 120.570 -0.031 0.000 2.233 175 I HA -0.129 4.041 4.170 -0.000 0.000 0.243 175 I C 2.488 178.552 176.117 -0.088 0.000 1.093 175 I CA 1.187 62.455 61.300 -0.053 0.000 1.380 175 I CB -1.092 36.912 38.000 0.007 0.000 1.067 175 I HN 0.035 nan 8.210 nan 0.000 0.413 176 V N 2.204 122.087 119.914 -0.051 0.000 2.261 176 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 176 V C -0.194 175.862 176.094 -0.064 0.000 1.047 176 V CA 2.192 64.461 62.300 -0.050 0.000 1.015 176 V CB -2.083 29.727 31.823 -0.022 0.000 0.642 176 V HN 0.266 nan 8.190 nan 0.000 0.446 177 P HA -0.093 nan 4.420 nan 0.000 0.217 177 P C 1.772 179.030 177.300 -0.069 0.000 1.150 177 P CA 1.539 64.609 63.100 -0.051 0.000 0.832 177 P CB -0.206 31.472 31.700 -0.038 0.000 0.787 178 T N -0.184 114.318 114.554 -0.088 0.000 2.737 178 T HA -0.084 4.266 4.350 -0.000 0.000 0.265 178 T C 1.798 176.407 174.700 -0.152 0.000 1.038 178 T CA 1.038 63.073 62.100 -0.108 0.000 1.144 178 T CB -0.949 67.851 68.868 -0.113 0.000 0.866 178 T HN 0.038 nan 8.240 nan 0.000 0.434 179 L N 0.710 121.805 121.223 -0.214 0.000 2.012 179 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 179 L C 2.954 179.734 176.870 -0.150 0.000 1.073 179 L CA 1.355 56.040 54.840 -0.259 0.000 0.748 179 L CB -1.030 40.838 42.059 -0.318 0.000 0.891 179 L HN 0.302 nan 8.230 nan 0.000 0.431 180 T N -1.305 113.187 114.554 -0.103 0.000 2.665 180 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 180 T C 1.830 176.494 174.700 -0.060 0.000 1.035 180 T CA 2.044 64.106 62.100 -0.064 0.000 1.151 180 T CB -0.378 68.463 68.868 -0.045 0.000 0.862 180 T HN 0.369 nan 8.240 nan 0.000 0.438 181 T N 2.214 116.729 114.554 -0.065 0.000 2.746 181 T HA 0.047 4.397 4.350 -0.000 0.000 0.267 181 T C 1.994 176.659 174.700 -0.058 0.000 1.039 181 T CA 0.890 62.958 62.100 -0.054 0.000 1.142 181 T CB -0.428 68.409 68.868 -0.051 0.000 0.866 181 T HN 0.260 nan 8.240 nan 0.000 0.444 182 L N 0.289 121.463 121.223 -0.080 0.000 2.056 182 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 182 L C 2.449 179.280 176.870 -0.067 0.000 1.078 182 L CA 1.053 55.846 54.840 -0.079 0.000 0.749 182 L CB -0.554 41.438 42.059 -0.112 0.000 0.901 182 L HN 0.254 nan 8.230 nan 0.000 0.433 183 L N -0.653 120.527 121.223 -0.071 0.000 2.072 183 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 183 L C 2.202 179.051 176.870 -0.034 0.000 1.079 183 L CA 0.912 55.722 54.840 -0.051 0.000 0.752 183 L CB -0.581 41.450 42.059 -0.047 0.000 0.906 183 L HN 0.238 nan 8.230 nan 0.000 0.436 184 D N 0.477 120.856 120.400 -0.034 0.000 2.117 184 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 184 D C 2.240 178.527 176.300 -0.023 0.000 0.987 184 D CA 1.497 55.483 54.000 -0.025 0.000 0.829 184 D CB -0.066 40.720 40.800 -0.024 0.000 0.961 184 D HN 0.283 nan 8.370 nan 0.000 0.460 185 A N 0.722 123.526 122.820 -0.027 0.000 2.019 185 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 185 A C 2.134 179.706 177.584 -0.019 0.000 1.164 185 A CA 1.701 53.724 52.037 -0.022 0.000 0.644 185 A CB -0.412 18.573 19.000 -0.025 0.000 0.805 185 A HN 0.218 nan 8.150 nan 0.000 0.449 186 A N -1.171 121.636 122.820 -0.022 0.000 2.238 186 A HA 0.376 4.696 4.320 -0.000 0.000 0.208 186 A C 0.290 177.866 177.584 -0.014 0.000 1.177 186 A CA 0.650 52.676 52.037 -0.018 0.000 0.804 186 A CB -0.363 18.625 19.000 -0.021 0.000 0.823 186 A HN 0.493 nan 8.150 nan 0.000 0.482 189 H N 0.000 119.067 119.070 -0.006 0.000 2.539 189 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 189 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 189 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 189 H HN 0.000 nan 8.280 nan 0.000 0.496