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 2oc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 P HA 0.668 nan 4.420 nan 0.000 0.278 2 P C -0.594 176.657 177.300 -0.081 0.000 1.258 2 P CA -0.473 62.576 63.100 -0.085 0.000 0.811 2 P CB 0.539 32.185 31.700 -0.090 0.000 1.063 3 I N 1.405 121.897 120.570 -0.130 0.000 2.505 3 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 3 I C 0.856 176.929 176.117 -0.073 0.000 1.104 3 I CA 0.305 61.545 61.300 -0.101 0.000 1.387 3 I CB 0.235 38.147 38.000 -0.147 0.000 1.404 3 I HN 0.486 nan 8.210 nan 0.000 0.528 4 T N 3.167 117.705 114.554 -0.026 0.000 2.909 4 T HA 0.882 5.232 4.350 -0.000 0.000 0.299 4 T C -0.723 173.990 174.700 0.022 0.000 1.073 4 T CA -0.793 61.309 62.100 0.004 0.000 0.999 4 T CB 2.247 71.130 68.868 0.025 0.000 1.098 4 T HN 0.700 nan 8.240 nan 0.000 0.477 5 A N 1.822 124.667 122.820 0.041 0.000 2.587 5 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 5 A C -1.687 175.956 177.584 0.098 0.000 1.087 5 A CA -1.154 50.887 52.037 0.007 0.000 0.692 5 A CB 1.360 20.341 19.000 -0.031 0.000 1.291 5 A HN 1.567 nan 8.150 nan 0.000 0.407 6 Y N -1.434 118.876 120.300 0.016 0.000 2.534 6 Y HA 0.857 5.407 4.550 -0.000 0.000 0.345 6 Y C -0.267 175.643 175.900 0.016 0.000 1.031 6 Y CA -1.003 57.107 58.100 0.016 0.000 1.022 6 Y CB 1.152 39.618 38.460 0.010 0.000 1.292 6 Y HN 1.126 nan 8.280 nan 0.000 0.459 7 A N 2.710 125.660 122.820 0.217 0.000 2.320 7 A HA 0.832 5.152 4.320 -0.000 0.000 0.334 7 A C -1.077 176.613 177.584 0.176 0.000 1.147 7 A CA -0.884 51.226 52.037 0.121 0.000 0.820 7 A CB 1.504 20.550 19.000 0.076 0.000 1.218 7 A HN 0.840 nan 8.150 nan 0.000 0.482 8 Q N 0.594 120.459 119.800 0.108 0.000 2.309 8 Q HA 0.333 4.673 4.340 -0.000 0.000 0.273 8 Q C -1.490 174.536 176.000 0.042 0.000 1.040 8 Q CA -0.853 55.007 55.803 0.095 0.000 0.834 8 Q CB 2.352 31.167 28.738 0.128 0.000 1.345 8 Q HN 0.697 nan 8.270 nan 0.000 0.414 9 Q N 1.218 121.037 119.800 0.030 0.000 2.257 9 Q HA 0.267 4.607 4.340 -0.000 0.000 0.255 9 Q C 0.512 176.514 176.000 0.003 0.000 0.920 9 Q CA 0.019 55.828 55.803 0.009 0.000 0.927 9 Q CB 1.700 30.443 28.738 0.009 0.000 1.229 9 Q HN 0.879 nan 8.270 nan 0.000 0.433 10 T N -0.803 113.744 114.554 -0.011 0.000 3.001 10 T HA 0.268 4.618 4.350 -0.000 0.000 0.251 10 T C 0.476 175.164 174.700 -0.020 0.000 1.040 10 T CA -0.176 61.915 62.100 -0.015 0.000 0.985 10 T CB 0.384 69.238 68.868 -0.022 0.000 1.011 10 T HN 0.649 nan 8.240 nan 0.000 0.509 11 R N -0.782 119.705 120.500 -0.023 0.000 2.687 11 R HA 0.643 4.983 4.340 -0.000 0.000 0.265 11 R C -0.654 175.633 176.300 -0.022 0.000 1.048 11 R CA -1.115 54.971 56.100 -0.024 0.000 0.884 11 R CB 0.441 30.721 30.300 -0.032 0.000 1.258 11 R HN 0.066 nan 8.270 nan 0.000 0.469 12 G N 0.521 109.311 108.800 -0.017 0.000 2.601 12 G HA2 0.418 4.378 3.960 -0.000 0.000 0.317 12 G HA3 0.418 4.378 3.960 -0.000 0.000 0.317 12 G C 0.477 175.368 174.900 -0.015 0.000 1.246 12 G CA -0.823 44.269 45.100 -0.013 0.000 1.012 12 G HN 0.593 nan 8.290 nan 0.000 0.494 13 L N -0.132 121.085 121.223 -0.009 0.000 2.026 13 L HA -0.224 4.116 4.340 -0.000 0.000 0.231 13 L C 2.562 179.426 176.870 -0.010 0.000 1.095 13 L CA 2.280 57.116 54.840 -0.007 0.000 0.810 13 L CB -0.564 41.495 42.059 -0.001 0.000 0.909 13 L HN 0.445 nan 8.230 nan 0.000 0.444 14 L N -0.293 120.925 121.223 -0.008 0.000 2.083 14 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 14 L C 2.354 179.216 176.870 -0.014 0.000 1.083 14 L CA 2.118 56.952 54.840 -0.009 0.000 0.752 14 L CB -1.461 40.593 42.059 -0.007 0.000 0.899 14 L HN 0.442 nan 8.230 nan 0.000 0.433 15 G N -1.943 106.846 108.800 -0.017 0.000 2.408 15 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 15 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 15 G C 1.854 176.737 174.900 -0.029 0.000 1.150 15 G CA 0.797 45.883 45.100 -0.022 0.000 0.776 15 G HN 0.539 nan 8.290 nan 0.000 0.542 16 C N 0.570 119.851 119.300 -0.031 0.000 2.413 16 C HA -0.001 4.459 4.460 -0.000 0.000 0.276 16 C C 2.873 177.843 174.990 -0.034 0.000 1.236 16 C CA 0.950 59.944 59.018 -0.040 0.000 1.735 16 C CB -1.064 26.653 27.740 -0.039 0.000 2.031 16 C HN 0.463 nan 8.230 nan 0.000 0.474 17 I N 0.683 121.240 120.570 -0.023 0.000 2.163 17 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 17 I C 2.461 178.566 176.117 -0.019 0.000 1.085 17 I CA 1.921 63.211 61.300 -0.016 0.000 1.347 17 I CB -0.507 37.487 38.000 -0.009 0.000 1.044 17 I HN 0.359 nan 8.210 nan 0.000 0.408 18 I N 0.401 120.959 120.570 -0.020 0.000 2.142 18 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 18 I C 2.566 178.667 176.117 -0.027 0.000 1.078 18 I CA 1.692 62.980 61.300 -0.020 0.000 1.343 18 I CB -0.682 37.306 38.000 -0.019 0.000 1.046 18 I HN 0.225 nan 8.210 nan 0.000 0.405 19 T N -0.302 114.231 114.554 -0.035 0.000 2.803 19 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 19 T C 2.089 176.759 174.700 -0.050 0.000 1.052 19 T CA 1.769 63.842 62.100 -0.046 0.000 1.136 19 T CB -0.230 68.605 68.868 -0.056 0.000 0.864 19 T HN 0.332 nan 8.240 nan 0.000 0.467 20 S N 0.442 116.116 115.700 -0.044 0.000 2.355 20 S HA -0.061 4.409 4.470 -0.000 0.000 0.222 20 S C 1.896 176.479 174.600 -0.029 0.000 1.031 20 S CA 0.820 58.996 58.200 -0.040 0.000 0.993 20 S CB -0.331 62.852 63.200 -0.028 0.000 0.859 20 S HN 0.218 nan 8.310 nan 0.000 0.453 21 L N 1.624 122.834 121.223 -0.021 0.000 2.005 21 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 21 L C 3.081 179.940 176.870 -0.018 0.000 1.072 21 L CA 2.323 57.154 54.840 -0.015 0.000 0.744 21 L CB -1.614 40.438 42.059 -0.011 0.000 0.895 21 L HN 0.588 nan 8.230 nan 0.000 0.433 22 T N -3.450 111.091 114.554 -0.023 0.000 2.915 22 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 22 T C 1.660 176.342 174.700 -0.030 0.000 1.071 22 T CA 0.820 62.906 62.100 -0.024 0.000 1.132 22 T CB -0.590 68.263 68.868 -0.025 0.000 0.878 22 T HN 0.474 nan 8.240 nan 0.000 0.479 23 G N 1.521 110.297 108.800 -0.039 0.000 2.166 23 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 23 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 23 G C 0.177 175.042 174.900 -0.058 0.000 0.986 23 G CA 0.367 45.436 45.100 -0.052 0.000 0.683 23 G HN 0.876 nan 8.290 nan 0.000 0.527 24 R N 0.529 120.999 120.500 -0.050 0.000 2.272 24 R HA 0.481 4.821 4.340 -0.000 0.000 0.323 24 R C -1.447 174.821 176.300 -0.053 0.000 1.002 24 R CA -0.672 55.399 56.100 -0.049 0.000 0.900 24 R CB 0.615 30.893 30.300 -0.037 0.000 1.151 24 R HN 0.112 nan 8.270 nan 0.000 0.507 25 D N 3.058 123.419 120.400 -0.064 0.000 2.256 25 D HA 0.199 4.839 4.640 -0.000 0.000 0.240 25 D C -0.336 175.931 176.300 -0.056 0.000 1.062 25 D CA -0.465 53.496 54.000 -0.065 0.000 0.832 25 D CB 1.720 42.469 40.800 -0.086 0.000 1.135 25 D HN 0.446 nan 8.370 nan 0.000 0.484 26 K N 1.775 122.149 120.400 -0.045 0.000 2.438 26 K HA 0.238 4.558 4.320 -0.000 0.000 0.205 26 K C 0.141 176.720 176.600 -0.034 0.000 1.033 26 K CA -0.337 55.927 56.287 -0.037 0.000 1.089 26 K CB 0.273 32.755 32.500 -0.030 0.000 0.857 26 K HN 0.357 nan 8.250 nan 0.000 0.522 27 N N 1.491 120.168 118.700 -0.039 0.000 2.508 27 N HA -0.005 4.735 4.740 -0.000 0.000 0.264 27 N C -0.246 175.245 175.510 -0.032 0.000 1.216 27 N CA -0.154 52.876 53.050 -0.033 0.000 0.943 27 N CB 0.569 39.034 38.487 -0.037 0.000 1.113 27 N HN -0.011 nan 8.380 nan 0.000 0.447 28 Q N 1.431 121.217 119.800 -0.022 0.000 2.392 28 Q HA 0.198 4.538 4.340 -0.000 0.000 0.262 28 Q C -0.876 175.112 176.000 -0.020 0.000 1.003 28 Q CA 0.043 55.835 55.803 -0.018 0.000 0.888 28 Q CB 1.309 30.041 28.738 -0.009 0.000 1.260 28 Q HN 0.298 nan 8.270 nan 0.000 0.435 29 V N 3.125 123.027 119.914 -0.020 0.000 2.581 29 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 29 V C -0.453 175.635 176.094 -0.010 0.000 1.041 29 V CA -0.493 61.794 62.300 -0.022 0.000 0.907 29 V CB 2.057 33.860 31.823 -0.033 0.000 0.994 29 V HN 0.770 nan 8.190 nan 0.000 0.442 30 E N 1.495 121.689 120.200 -0.009 0.000 2.372 30 E HA 0.669 5.019 4.350 -0.000 0.000 0.279 30 E C -0.293 176.295 176.600 -0.020 0.000 0.946 30 E CA -0.230 56.169 56.400 -0.002 0.000 0.769 30 E CB 2.391 32.101 29.700 0.017 0.000 1.230 30 E HN 1.181 nan 8.360 nan 0.000 0.442 31 G N 1.391 110.177 108.800 -0.023 0.000 2.612 31 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 31 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 31 G C -0.135 174.752 174.900 -0.023 0.000 1.274 31 G CA -0.395 44.676 45.100 -0.048 0.000 0.849 31 G HN 0.509 nan 8.290 nan 0.000 0.595 32 E N -1.323 118.862 120.200 -0.025 0.000 2.166 32 E HA 0.294 4.644 4.350 -0.000 0.000 0.192 32 E C 1.253 177.868 176.600 0.025 0.000 0.967 32 E CA 1.103 57.508 56.400 0.009 0.000 0.840 32 E CB 0.368 30.074 29.700 0.011 0.000 0.795 32 E HN 0.584 nan 8.360 nan 0.000 0.470 33 V N 2.018 121.933 119.914 0.001 0.000 2.513 33 V HA 0.316 4.436 4.120 -0.000 0.000 0.299 33 V C -0.434 175.657 176.094 -0.006 0.000 1.035 33 V CA -0.921 61.391 62.300 0.019 0.000 0.889 33 V CB 1.699 33.532 31.823 0.017 0.000 0.988 33 V HN 0.033 nan 8.190 nan 0.000 0.440 34 Q N 3.577 123.380 119.800 0.005 0.000 2.316 34 Q HA 0.578 4.918 4.340 -0.000 0.000 0.264 34 Q C -0.680 175.288 176.000 -0.054 0.000 0.987 34 Q CA -0.505 55.278 55.803 -0.034 0.000 0.852 34 Q CB 2.715 31.425 28.738 -0.046 0.000 1.287 34 Q HN 0.662 nan 8.270 nan 0.000 0.448 35 I N 1.919 122.442 120.570 -0.078 0.000 2.396 35 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 35 I C -0.028 175.983 176.117 -0.178 0.000 1.056 35 I CA -0.472 60.765 61.300 -0.106 0.000 1.365 35 I CB 0.779 38.730 38.000 -0.082 0.000 1.407 35 I HN 0.097 nan 8.210 nan 0.000 0.509 36 V N 5.597 125.332 119.914 -0.299 0.000 2.680 36 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 36 V C -0.296 175.414 176.094 -0.639 0.000 1.052 36 V CA -0.228 61.789 62.300 -0.472 0.000 0.908 36 V CB 2.378 33.863 31.823 -0.565 0.000 1.001 36 V HN 0.820 nan 8.190 nan 0.000 0.431 37 S N 1.824 117.256 115.700 -0.446 0.000 2.540 37 S HA 0.728 5.198 4.470 -0.000 0.000 0.275 37 S C -0.188 174.333 174.600 -0.131 0.000 1.123 37 S CA -0.682 57.349 58.200 -0.281 0.000 0.907 37 S CB 2.157 65.277 63.200 -0.133 0.000 1.081 37 S HN 0.974 nan 8.310 nan 0.000 0.476 38 T N -0.951 113.625 114.554 0.036 0.000 2.864 38 T HA 0.766 5.116 4.350 -0.000 0.000 0.276 38 T C 1.111 175.849 174.700 0.065 0.000 1.006 38 T CA -0.218 61.940 62.100 0.097 0.000 0.970 38 T CB 0.653 69.652 68.868 0.219 0.000 1.420 38 T HN 0.576 nan 8.240 nan 0.000 0.601 39 A N -0.348 122.509 122.820 0.061 0.000 2.208 39 A HA 0.252 4.572 4.320 -0.000 0.000 0.209 39 A C 1.896 179.514 177.584 0.057 0.000 1.161 39 A CA 0.863 52.927 52.037 0.044 0.000 0.782 39 A CB -0.970 18.050 19.000 0.033 0.000 0.816 39 A HN 0.841 nan 8.150 nan 0.000 0.477 40 T N -0.561 114.043 114.554 0.084 0.000 2.969 40 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 40 T C 0.478 175.249 174.700 0.118 0.000 1.021 40 T CA 0.534 62.686 62.100 0.087 0.000 1.003 40 T CB 0.092 69.006 68.868 0.077 0.000 1.040 40 T HN 0.771 nan 8.240 nan 0.000 0.492 41 Q N -0.180 119.727 119.800 0.179 0.000 2.633 41 Q HA 0.515 4.855 4.340 -0.000 0.000 0.289 41 Q C -1.955 174.225 176.000 0.301 0.000 0.940 41 Q CA -0.922 55.023 55.803 0.238 0.000 0.785 41 Q CB 1.124 30.015 28.738 0.254 0.000 1.467 41 Q HN -0.098 nan 8.270 nan 0.000 0.401 42 T N 1.866 116.576 114.554 0.259 0.000 2.829 42 T HA 0.800 5.150 4.350 -0.000 0.000 0.280 42 T C -1.027 173.854 174.700 0.302 0.000 0.999 42 T CA -0.300 61.859 62.100 0.098 0.000 0.983 42 T CB 0.414 69.297 68.868 0.024 0.000 0.968 42 T HN 0.473 nan 8.240 nan 0.000 0.446 43 F N 0.504 120.479 119.950 0.042 0.000 3.262 43 F HA 0.808 5.335 4.527 -0.000 0.000 0.327 43 F C -1.773 174.061 175.800 0.057 0.000 1.206 43 F CA -1.616 56.419 58.000 0.058 0.000 0.930 43 F CB 0.777 39.804 39.000 0.045 0.000 1.513 43 F HN 0.289 nan 8.300 nan 0.000 0.519 44 L N 0.802 122.195 121.223 0.283 0.000 2.333 44 L HA 0.907 5.247 4.340 -0.000 0.000 0.263 44 L C -0.977 176.035 176.870 0.236 0.000 1.014 44 L CA -1.398 53.533 54.840 0.151 0.000 0.820 44 L CB 2.031 44.176 42.059 0.144 0.000 1.352 44 L HN 0.940 nan 8.230 nan 0.000 0.421 45 A N 0.482 123.405 122.820 0.171 0.000 2.375 45 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 45 A C -0.650 177.051 177.584 0.196 0.000 1.066 45 A CA -0.409 51.776 52.037 0.246 0.000 0.722 45 A CB 1.337 20.501 19.000 0.274 0.000 1.206 45 A HN 0.596 nan 8.150 nan 0.000 0.435 46 T N 1.465 116.157 114.554 0.230 0.000 2.799 46 T HA 0.351 4.701 4.350 -0.000 0.000 0.286 46 T C -0.148 174.700 174.700 0.245 0.000 0.973 46 T CA -0.170 62.045 62.100 0.191 0.000 1.035 46 T CB 0.622 69.588 68.868 0.163 0.000 0.932 46 T HN 0.634 nan 8.240 nan 0.000 0.469 47 C N 4.812 124.221 119.300 0.182 0.000 2.349 47 C HA 0.484 4.944 4.460 -0.000 0.000 0.348 47 C C 0.419 175.526 174.990 0.196 0.000 1.223 47 C CA -0.806 58.327 59.018 0.192 0.000 1.746 47 C CB -1.949 25.861 27.740 0.116 0.000 2.360 47 C HN 0.729 nan 8.230 nan 0.000 0.533 48 I N 4.531 125.279 120.570 0.298 0.000 2.418 48 I HA 0.297 4.466 4.170 -0.000 0.000 0.287 48 I C -0.373 175.884 176.117 0.232 0.000 1.008 48 I CA -0.252 61.176 61.300 0.214 0.000 1.104 48 I CB 1.090 39.184 38.000 0.157 0.000 1.264 48 I HN 0.582 nan 8.210 nan 0.000 0.438 49 N N 5.215 123.994 118.700 0.131 0.000 2.671 49 N HA -0.176 4.564 4.740 -0.000 0.000 0.261 49 N C 0.943 176.535 175.510 0.137 0.000 1.053 49 N CA 1.311 54.429 53.050 0.114 0.000 0.732 49 N CB -0.840 37.715 38.487 0.113 0.000 0.887 49 N HN 1.161 nan 8.380 nan 0.000 0.546 50 G N -2.531 106.334 108.800 0.108 0.000 2.205 50 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.269 50 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.269 50 G C 0.094 175.052 174.900 0.096 0.000 0.977 50 G CA 0.739 45.894 45.100 0.091 0.000 0.652 50 G HN 0.676 nan 8.290 nan 0.000 0.539 51 V N 0.212 120.206 119.914 0.134 0.000 2.495 51 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 51 V C 0.630 176.735 176.094 0.018 0.000 1.031 51 V CA -0.625 61.689 62.300 0.023 0.000 0.871 51 V CB 1.731 33.535 31.823 -0.033 0.000 0.988 51 V HN 0.534 nan 8.190 nan 0.000 0.432 52 C N 6.731 126.032 119.300 0.002 0.000 2.322 52 C HA 0.561 5.021 4.460 -0.000 0.000 0.343 52 C C -0.373 174.693 174.990 0.126 0.000 1.190 52 C CA -0.828 58.282 59.018 0.154 0.000 1.704 52 C CB -1.403 26.471 27.740 0.223 0.000 2.293 52 C HN 0.818 nan 8.230 nan 0.000 0.523 53 W N 3.942 125.356 121.300 0.191 0.000 2.509 53 W HA 0.667 5.327 4.660 0.000 0.000 0.351 53 W C 0.629 177.242 176.519 0.157 0.000 1.107 53 W CA -0.149 57.270 57.345 0.124 0.000 1.264 53 W CB 1.544 31.048 29.460 0.072 0.000 1.312 53 W HN 0.654 nan 8.180 nan 0.000 0.608 54 T N -0.270 114.508 114.554 0.373 0.000 2.718 54 T HA 0.295 4.645 4.350 -0.000 0.000 0.306 54 T C -1.737 173.061 174.700 0.163 0.000 1.485 54 T CA -0.706 61.574 62.100 0.301 0.000 0.997 54 T CB 0.972 70.109 68.868 0.447 0.000 1.504 54 T HN 0.187 nan 8.240 nan 0.000 0.497 55 V N 3.888 123.826 119.914 0.040 0.000 2.470 55 V HA 0.266 4.386 4.120 -0.000 0.000 0.276 55 V C 1.035 176.999 176.094 -0.217 0.000 1.040 55 V CA 0.070 62.284 62.300 -0.144 0.000 1.008 55 V CB 0.361 31.949 31.823 -0.392 0.000 0.990 55 V HN 0.926 nan 8.190 nan 0.000 0.477 56 Y N 6.419 126.628 120.300 -0.152 0.000 2.151 56 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 56 Y C 2.285 178.106 175.900 -0.132 0.000 1.166 56 Y CA 2.526 60.561 58.100 -0.108 0.000 1.163 56 Y CB -0.160 38.281 38.460 -0.032 0.000 0.974 56 Y HN 0.910 nan 8.280 nan 0.000 0.511 57 H N -2.032 117.057 119.070 0.032 0.000 2.568 57 H HA 0.087 4.643 4.556 -0.000 0.000 0.275 57 H C 1.486 176.647 175.328 -0.278 0.000 1.028 57 H CA 0.815 56.819 56.048 -0.073 0.000 1.173 57 H CB -0.270 29.473 29.762 -0.033 0.000 1.335 57 H HN 0.517 nan 8.280 nan 0.000 0.614 58 G N -0.030 108.381 108.800 -0.648 0.000 2.884 58 G HA2 0.197 4.157 3.960 -0.000 0.000 0.198 58 G HA3 0.197 4.157 3.960 -0.000 0.000 0.198 58 G C 1.678 176.199 174.900 -0.631 0.000 1.083 58 G CA 0.326 44.784 45.100 -1.069 0.000 0.740 58 G HN 0.455 nan 8.290 nan 0.000 0.690 59 A N 0.116 122.732 122.820 -0.339 0.000 2.021 59 A HA 0.478 4.798 4.320 -0.000 0.000 0.216 59 A C 2.095 179.596 177.584 -0.140 0.000 1.163 59 A CA 1.623 53.702 52.037 0.071 0.000 0.676 59 A CB -0.795 18.328 19.000 0.205 0.000 0.818 59 A HN 1.742 nan 8.150 nan 0.000 0.453 60 G N -1.317 107.181 108.800 -0.504 0.000 2.591 60 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.298 60 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.298 60 G C 0.794 175.331 174.900 -0.605 0.000 1.195 60 G CA 1.106 45.795 45.100 -0.685 0.000 0.989 60 G HN 0.999 nan 8.290 nan 0.000 0.551 61 T N 1.464 115.884 114.554 -0.223 0.000 3.231 61 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 61 T C 1.056 175.777 174.700 0.036 0.000 1.001 61 T CA 0.514 62.573 62.100 -0.068 0.000 0.920 61 T CB -0.185 68.694 68.868 0.018 0.000 1.140 61 T HN 0.607 nan 8.240 nan 0.000 0.525 62 R N 1.734 122.280 120.500 0.076 0.000 2.827 62 R HA 0.355 4.695 4.340 -0.000 0.000 0.269 62 R C 0.644 177.108 176.300 0.274 0.000 1.048 62 R CA 0.098 56.284 56.100 0.144 0.000 1.173 62 R CB 0.174 30.561 30.300 0.145 0.000 1.070 62 R HN 0.323 nan 8.270 nan 0.000 0.498 63 T N -1.274 113.396 114.554 0.193 0.000 2.927 63 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 63 T C 0.257 174.948 174.700 -0.016 0.000 0.998 63 T CA -0.855 61.366 62.100 0.202 0.000 1.019 63 T CB 1.076 69.992 68.868 0.080 0.000 1.061 63 T HN 0.479 nan 8.240 nan 0.000 0.518 64 I N 1.267 121.643 120.570 -0.323 0.000 2.336 64 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 64 I C 0.379 176.283 176.117 -0.354 0.000 0.991 64 I CA -0.992 59.914 61.300 -0.657 0.000 1.227 64 I CB 0.776 37.919 38.000 -1.428 0.000 1.366 64 I HN 0.953 nan 8.210 nan 0.000 0.466 65 A N 5.841 128.496 122.820 -0.274 0.000 2.520 65 A HA 0.471 4.791 4.320 -0.000 0.000 0.245 65 A C 0.094 177.570 177.584 -0.180 0.000 1.072 65 A CA 0.442 52.372 52.037 -0.177 0.000 0.761 65 A CB -0.017 18.897 19.000 -0.143 0.000 1.004 65 A HN 0.814 nan 8.150 nan 0.000 0.499 66 S N 2.241 117.863 115.700 -0.130 0.000 2.697 66 S HA 0.749 5.219 4.470 -0.000 0.000 0.289 66 S C -2.478 172.077 174.600 -0.077 0.000 1.149 66 S CA -0.901 57.232 58.200 -0.111 0.000 0.850 66 S CB 1.786 64.921 63.200 -0.108 0.000 1.151 66 S HN 0.361 nan 8.310 nan 0.000 0.491 67 P HA 0.098 nan 4.420 nan 0.000 0.239 67 P C 0.148 177.424 177.300 -0.039 0.000 1.184 67 P CA 0.786 63.858 63.100 -0.047 0.000 0.760 67 P CB -0.124 31.552 31.700 -0.040 0.000 0.884 68 K N -0.192 120.183 120.400 -0.042 0.000 2.564 68 K HA 0.390 4.710 4.320 -0.000 0.000 0.205 68 K C 0.758 177.338 176.600 -0.034 0.000 1.053 68 K CA 0.091 56.358 56.287 -0.033 0.000 1.072 68 K CB 0.884 33.367 32.500 -0.029 0.000 0.822 68 K HN 0.101 nan 8.250 nan 0.000 0.497 69 G N 2.026 110.801 108.800 -0.042 0.000 2.627 69 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 69 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 69 G C -2.918 171.951 174.900 -0.051 0.000 1.331 69 G CA -1.233 43.843 45.100 -0.040 0.000 0.891 69 G HN -0.060 nan 8.290 nan 0.000 0.539 70 P HA 0.440 nan 4.420 nan 0.000 0.269 70 P C -0.287 176.991 177.300 -0.036 0.000 1.217 70 P CA -0.240 62.833 63.100 -0.046 0.000 0.783 70 P CB 0.933 32.620 31.700 -0.021 0.000 0.898 71 V N 3.538 123.432 119.914 -0.034 0.000 2.524 71 V HA 0.213 4.333 4.120 -0.000 0.000 0.297 71 V C 0.141 176.302 176.094 0.112 0.000 1.035 71 V CA -0.745 61.559 62.300 0.007 0.000 0.867 71 V CB 1.423 33.228 31.823 -0.031 0.000 1.004 71 V HN 0.375 nan 8.190 nan 0.000 0.426 72 I N 2.937 123.566 120.570 0.099 0.000 2.938 72 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 72 I C 0.846 177.058 176.117 0.159 0.000 1.182 72 I CA 0.043 61.414 61.300 0.118 0.000 1.388 72 I CB 0.230 38.251 38.000 0.035 0.000 1.390 72 I HN 0.692 nan 8.210 nan 0.000 0.600 73 Q N 3.359 123.198 119.800 0.065 0.000 2.352 73 Q HA 0.160 4.499 4.340 -0.000 0.000 0.260 73 Q C 0.856 176.705 176.000 -0.252 0.000 0.976 73 Q CA -0.057 55.626 55.803 -0.199 0.000 0.881 73 Q CB 1.360 29.872 28.738 -0.375 0.000 1.235 73 Q HN 0.523 nan 8.270 nan 0.000 0.419 74 M N 1.180 120.532 119.600 -0.413 0.000 2.160 74 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 74 M C -0.280 175.507 176.300 -0.854 0.000 1.073 74 M CA 1.495 56.378 55.300 -0.695 0.000 1.142 74 M CB 0.283 32.253 32.600 -1.049 0.000 1.358 74 M HN 0.543 nan 8.290 nan 0.000 0.422 75 Y N -0.742 119.397 120.300 -0.269 0.000 2.485 75 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 75 Y C -0.410 175.405 175.900 -0.142 0.000 0.998 75 Y CA -1.171 56.828 58.100 -0.168 0.000 1.059 75 Y CB 1.628 39.998 38.460 -0.151 0.000 1.234 75 Y HN -0.178 nan 8.280 nan 0.000 0.461 76 T N 2.430 117.061 114.554 0.129 0.000 3.143 76 T HA 0.236 4.586 4.350 -0.000 0.000 0.312 76 T C -1.511 173.241 174.700 0.088 0.000 0.986 76 T CA -0.933 61.233 62.100 0.110 0.000 1.024 76 T CB 0.686 69.609 68.868 0.092 0.000 1.030 76 T HN 0.523 nan 8.240 nan 0.000 0.448 77 N N 3.168 121.902 118.700 0.058 0.000 2.617 77 N HA 0.233 4.973 4.740 -0.000 0.000 0.263 77 N C 0.885 176.252 175.510 -0.239 0.000 1.074 77 N CA -0.467 52.554 53.050 -0.048 0.000 0.841 77 N CB 1.250 39.748 38.487 0.018 0.000 1.221 77 N HN 0.280 nan 8.380 nan 0.000 0.529 78 V N 1.888 121.530 119.914 -0.454 0.000 2.407 78 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 78 V C 1.491 177.368 176.094 -0.363 0.000 1.055 78 V CA 1.706 63.551 62.300 -0.758 0.000 1.049 78 V CB -0.156 31.277 31.823 -0.649 0.000 0.662 78 V HN 0.609 nan 8.190 nan 0.000 0.455 79 D N -0.416 119.857 120.400 -0.211 0.000 2.224 79 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 79 D C 1.887 178.130 176.300 -0.096 0.000 0.965 79 D CA 0.938 54.860 54.000 -0.129 0.000 0.852 79 D CB 0.038 40.781 40.800 -0.095 0.000 0.947 79 D HN 0.526 nan 8.370 nan 0.000 0.494 80 Q N 0.255 120.003 119.800 -0.086 0.000 2.247 80 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 80 Q C -0.532 175.453 176.000 -0.025 0.000 0.872 80 Q CA -0.175 55.595 55.803 -0.055 0.000 0.951 80 Q CB 0.800 29.506 28.738 -0.053 0.000 1.099 80 Q HN -0.031 nan 8.270 nan 0.000 0.501 81 D N 0.522 120.905 120.400 -0.029 0.000 2.772 81 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 81 D C -1.309 175.067 176.300 0.128 0.000 1.143 81 D CA 0.777 54.817 54.000 0.066 0.000 0.700 81 D CB -0.967 39.895 40.800 0.102 0.000 1.076 81 D HN 0.244 nan 8.370 nan 0.000 0.430 82 L N -0.746 120.557 121.223 0.133 0.000 2.354 82 L HA 0.794 5.134 4.340 -0.000 0.000 0.269 82 L C 0.187 177.219 176.870 0.270 0.000 1.005 82 L CA -1.128 53.848 54.840 0.226 0.000 0.819 82 L CB 2.220 44.416 42.059 0.228 0.000 1.311 82 L HN -0.017 nan 8.230 nan 0.000 0.423 83 V N -1.031 119.009 119.914 0.210 0.000 3.012 83 V HA 1.024 5.144 4.120 -0.000 0.000 0.307 83 V C -0.724 175.168 176.094 -0.336 0.000 1.166 83 V CA -0.248 61.991 62.300 -0.101 0.000 0.974 83 V CB 1.844 33.447 31.823 -0.365 0.000 1.040 83 V HN 0.779 nan 8.190 nan 0.000 0.428 84 G N 3.132 111.548 108.800 -0.640 0.000 2.682 84 G HA2 0.702 4.662 3.960 -0.000 0.000 0.300 84 G HA3 0.702 4.662 3.960 -0.000 0.000 0.300 84 G C -1.660 172.835 174.900 -0.675 0.000 1.391 84 G CA -0.595 43.982 45.100 -0.872 0.000 0.990 84 G HN 0.770 nan 8.290 nan 0.000 0.501 85 W N 0.180 121.302 121.300 -0.297 0.000 2.902 85 W HA 0.435 5.095 4.660 -0.000 0.000 0.346 85 W C -2.486 173.917 176.519 -0.194 0.000 1.139 85 W CA -2.072 55.149 57.345 -0.207 0.000 1.139 85 W CB 1.913 31.297 29.460 -0.125 0.000 1.439 85 W HN 0.270 nan 8.180 nan 0.000 0.558 86 P HA 0.096 nan 4.420 nan 0.000 0.271 86 P C -0.229 177.102 177.300 0.053 0.000 1.220 86 P CA 0.266 63.385 63.100 0.032 0.000 0.768 86 P CB 0.382 32.089 31.700 0.011 0.000 0.848 87 A N 6.141 128.989 122.820 0.046 0.000 2.566 87 A HA 0.151 4.471 4.320 -0.000 0.000 0.245 87 A C -1.847 175.749 177.584 0.019 0.000 1.056 87 A CA -0.590 51.476 52.037 0.048 0.000 0.757 87 A CB -1.360 17.674 19.000 0.057 0.000 0.979 87 A HN 0.432 nan 8.150 nan 0.000 0.508 88 P HA -0.004 nan 4.420 nan 0.000 0.264 88 P C -0.283 177.007 177.300 -0.017 0.000 1.183 88 P CA 0.200 63.282 63.100 -0.030 0.000 0.763 88 P CB 0.390 32.058 31.700 -0.055 0.000 0.807 89 Q N 2.333 122.121 119.800 -0.021 0.000 2.256 89 Q HA 0.151 4.491 4.340 -0.000 0.000 0.281 89 Q C 1.419 177.412 176.000 -0.012 0.000 1.162 89 Q CA 1.605 57.401 55.803 -0.013 0.000 0.943 89 Q CB -0.369 28.359 28.738 -0.015 0.000 1.195 89 Q HN 0.893 nan 8.270 nan 0.000 0.403 90 G N 1.760 110.558 108.800 -0.004 0.000 2.545 90 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.195 90 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.195 90 G C 0.240 175.141 174.900 0.001 0.000 1.009 90 G CA 0.049 45.148 45.100 -0.003 0.000 0.703 90 G HN 0.669 nan 8.290 nan 0.000 0.479 91 S N 0.440 116.141 115.700 0.002 0.000 2.593 91 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 91 S C 0.147 174.756 174.600 0.015 0.000 1.334 91 S CA -0.115 58.089 58.200 0.007 0.000 1.015 91 S CB 1.730 64.938 63.200 0.013 0.000 0.912 91 S HN 0.541 nan 8.310 nan 0.000 0.541 92 R N 0.700 121.209 120.500 0.016 0.000 2.514 92 R HA 0.532 4.872 4.340 -0.000 0.000 0.301 92 R C -0.725 175.593 176.300 0.030 0.000 0.962 92 R CA -0.398 55.714 56.100 0.020 0.000 0.882 92 R CB 1.932 32.240 30.300 0.014 0.000 1.143 92 R HN 0.695 nan 8.270 nan 0.000 0.452 93 S N 2.914 118.635 115.700 0.035 0.000 2.525 93 S HA 0.420 4.890 4.470 -0.000 0.000 0.290 93 S C 0.129 174.749 174.600 0.033 0.000 1.152 93 S CA -0.771 57.459 58.200 0.050 0.000 1.072 93 S CB 1.064 64.303 63.200 0.064 0.000 1.027 93 S HN 0.335 nan 8.310 nan 0.000 0.500 94 L N 2.155 123.403 121.223 0.042 0.000 2.475 94 L HA 0.469 4.809 4.340 -0.000 0.000 0.253 94 L C 0.855 177.712 176.870 -0.021 0.000 1.198 94 L CA -0.466 54.384 54.840 0.016 0.000 0.814 94 L CB 0.548 42.632 42.059 0.040 0.000 1.134 94 L HN 0.700 nan 8.230 nan 0.000 0.478 95 T N -1.619 112.872 114.554 -0.106 0.000 2.887 95 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 95 T C -2.643 171.976 174.700 -0.135 0.000 1.021 95 T CA -2.254 59.755 62.100 -0.153 0.000 1.000 95 T CB 1.801 70.501 68.868 -0.279 0.000 1.034 95 T HN 0.183 nan 8.240 nan 0.000 0.467 96 P HA 0.127 nan 4.420 nan 0.000 0.270 96 P C -0.175 177.139 177.300 0.023 0.000 1.221 96 P CA -0.587 62.494 63.100 -0.032 0.000 0.788 96 P CB 0.308 31.983 31.700 -0.041 0.000 0.904 97 C N 2.842 122.176 119.300 0.056 0.000 2.464 97 C HA 0.349 4.809 4.460 -0.000 0.000 0.370 97 C C 0.525 175.560 174.990 0.075 0.000 1.267 97 C CA 0.041 59.123 59.018 0.107 0.000 1.781 97 C CB -1.786 25.985 27.740 0.053 0.000 2.431 97 C HN 0.659 nan 8.230 nan 0.000 0.556 98 T N 2.603 117.228 114.554 0.119 0.000 2.913 98 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 98 T C 0.790 175.519 174.700 0.048 0.000 1.008 98 T CA 0.124 62.269 62.100 0.074 0.000 1.067 98 T CB 0.727 69.653 68.868 0.096 0.000 0.996 98 T HN 2.131 nan 8.240 nan 0.000 0.513 99 C N -0.076 119.240 119.300 0.027 0.000 4.454 99 C HA -0.075 4.385 4.460 -0.000 0.000 0.298 99 C C 1.944 176.936 174.990 0.004 0.000 1.384 99 C CA -0.055 58.971 59.018 0.013 0.000 2.002 99 C CB -2.764 24.981 27.740 0.009 0.000 1.249 99 C HN 2.511 nan 8.230 nan 0.000 0.783 100 G N 0.707 109.510 108.800 0.006 0.000 3.282 100 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.367 100 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.367 100 G C 0.675 175.567 174.900 -0.014 0.000 1.377 100 G CA 2.190 47.290 45.100 -0.000 0.000 1.254 100 G HN 3.019 nan 8.290 nan 0.000 0.717 101 S N -2.629 113.060 115.700 -0.019 0.000 3.031 101 S HA 0.071 4.541 4.470 -0.000 0.000 0.856 101 S C 0.845 175.417 174.600 -0.047 0.000 0.982 101 S CA 0.878 59.056 58.200 -0.035 0.000 1.334 101 S CB -1.189 61.982 63.200 -0.047 0.000 0.950 101 S HN 2.299 nan 8.310 nan 0.000 0.240 102 S N -0.490 115.179 115.700 -0.052 0.000 2.492 102 S HA 0.130 4.600 4.470 -0.000 0.000 0.218 102 S C 0.008 174.542 174.600 -0.109 0.000 1.016 102 S CA -0.070 58.096 58.200 -0.056 0.000 0.916 102 S CB 0.020 63.199 63.200 -0.035 0.000 0.791 102 S HN 0.749 nan 8.310 nan 0.000 0.513 103 D N 2.645 122.957 120.400 -0.147 0.000 2.411 103 D HA 0.386 5.026 4.640 -0.000 0.000 0.225 103 D C -0.435 175.564 176.300 -0.502 0.000 1.156 103 D CA -0.000 53.834 54.000 -0.276 0.000 0.874 103 D CB 1.144 41.838 40.800 -0.177 0.000 1.034 103 D HN 0.326 nan 8.370 nan 0.000 0.502 104 L N 1.656 122.537 121.223 -0.571 0.000 2.358 104 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 104 L C -0.842 175.488 176.870 -0.901 0.000 1.032 104 L CA -1.041 53.442 54.840 -0.595 0.000 0.805 104 L CB 0.899 42.744 42.059 -0.356 0.000 1.253 104 L HN 0.255 nan 8.230 nan 0.000 0.452 105 Y N 1.273 121.518 120.300 -0.092 0.000 2.332 105 Y HA 0.372 4.922 4.550 -0.000 0.000 0.325 105 Y C -0.566 175.279 175.900 -0.090 0.000 1.054 105 Y CA -0.718 57.336 58.100 -0.078 0.000 1.119 105 Y CB 1.726 40.153 38.460 -0.057 0.000 1.168 105 Y HN 0.250 nan 8.280 nan 0.000 0.439 106 L N 4.582 125.816 121.223 0.019 0.000 2.281 106 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 106 L C -0.842 176.015 176.870 -0.021 0.000 1.074 106 L CA -0.375 54.434 54.840 -0.052 0.000 0.817 106 L CB 0.668 42.630 42.059 -0.161 0.000 1.168 106 L HN 0.439 nan 8.230 nan 0.000 0.434 107 V N 4.921 124.832 119.914 -0.005 0.000 2.385 107 V HA 0.378 4.498 4.120 -0.000 0.000 0.269 107 V C 0.707 176.804 176.094 0.006 0.000 1.043 107 V CA -0.198 62.110 62.300 0.014 0.000 0.906 107 V CB 0.963 32.798 31.823 0.021 0.000 0.995 107 V HN 0.945 nan 8.190 nan 0.000 0.467 108 T N 2.354 116.929 114.554 0.034 0.000 2.881 108 T HA 0.291 4.641 4.350 -0.000 0.000 0.278 108 T C 1.106 175.811 174.700 0.008 0.000 0.982 108 T CA -0.617 61.511 62.100 0.047 0.000 0.989 108 T CB 1.091 70.080 68.868 0.203 0.000 1.058 108 T HN 0.536 nan 8.240 nan 0.000 0.529 109 R N -0.433 120.015 120.500 -0.087 0.000 2.241 109 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 109 R C 0.858 176.975 176.300 -0.306 0.000 1.101 109 R CA 1.038 57.008 56.100 -0.216 0.000 0.995 109 R CB -0.287 29.831 30.300 -0.304 0.000 0.870 109 R HN 0.700 nan 8.270 nan 0.000 0.463 110 H N -0.849 118.251 119.070 0.050 0.000 2.520 110 H HA 0.235 4.791 4.556 -0.000 0.000 0.284 110 H C 0.636 175.982 175.328 0.031 0.000 1.037 110 H CA 0.547 56.604 56.048 0.015 0.000 1.168 110 H CB 0.887 30.619 29.762 -0.050 0.000 1.497 110 H HN 0.254 nan 8.280 nan 0.000 0.547 111 A N 1.272 124.150 122.820 0.098 0.000 2.930 111 A HA -0.179 4.141 4.320 -0.000 0.000 0.273 111 A C -0.620 177.023 177.584 0.098 0.000 1.435 111 A CA 0.779 52.861 52.037 0.075 0.000 0.780 111 A CB -1.826 17.218 19.000 0.072 0.000 1.034 111 A HN 0.354 nan 8.150 nan 0.000 0.562 112 D N -0.415 120.067 120.400 0.138 0.000 2.185 112 D HA 0.501 5.141 4.640 -0.000 0.000 0.247 112 D C 0.068 176.429 176.300 0.102 0.000 1.027 112 D CA 0.322 54.411 54.000 0.147 0.000 0.861 112 D CB 2.061 43.026 40.800 0.275 0.000 1.202 112 D HN 0.836 nan 8.370 nan 0.000 0.453 113 V N 2.515 122.467 119.914 0.064 0.000 2.357 113 V HA 0.556 4.676 4.120 -0.000 0.000 0.284 113 V C -0.363 175.764 176.094 0.056 0.000 1.018 113 V CA -0.623 61.703 62.300 0.044 0.000 0.841 113 V CB 0.717 32.538 31.823 -0.003 0.000 0.991 113 V HN 0.505 nan 8.190 nan 0.000 0.437 114 I N 5.112 125.716 120.570 0.056 0.000 2.433 114 I HA 0.725 4.895 4.170 -0.000 0.000 0.292 114 I C -2.631 173.548 176.117 0.104 0.000 1.001 114 I CA -2.635 58.689 61.300 0.040 0.000 1.119 114 I CB 2.415 40.365 38.000 -0.082 0.000 1.289 114 I HN 0.399 nan 8.210 nan 0.000 0.438 115 P HA 0.088 nan 4.420 nan 0.000 0.265 115 P C -0.702 176.577 177.300 -0.034 0.000 1.193 115 P CA 0.090 63.269 63.100 0.132 0.000 0.765 115 P CB 1.539 33.333 31.700 0.157 0.000 0.823 116 V N 4.331 124.156 119.914 -0.148 0.000 2.760 116 V HA 0.403 4.523 4.120 -0.000 0.000 0.309 116 V C 0.201 176.208 176.094 -0.146 0.000 1.077 116 V CA -0.767 61.463 62.300 -0.116 0.000 0.910 116 V CB 2.330 34.093 31.823 -0.100 0.000 1.008 116 V HN 0.459 nan 8.190 nan 0.000 0.424 117 R N 2.522 122.980 120.500 -0.070 0.000 2.338 117 R HA 0.513 4.853 4.340 -0.000 0.000 0.317 117 R C -0.078 176.219 176.300 -0.005 0.000 0.968 117 R CA -0.566 55.499 56.100 -0.058 0.000 0.849 117 R CB 1.115 31.394 30.300 -0.035 0.000 1.128 117 R HN 0.700 nan 8.270 nan 0.000 0.448 118 R N 2.703 123.204 120.500 0.001 0.000 2.401 118 R HA 0.098 4.438 4.340 -0.000 0.000 0.299 118 R C 0.083 176.411 176.300 0.047 0.000 1.064 118 R CA 0.037 56.180 56.100 0.072 0.000 1.000 118 R CB 0.594 30.940 30.300 0.076 0.000 0.973 118 R HN 0.514 nan 8.270 nan 0.000 0.438 119 R N 2.336 122.868 120.500 0.053 0.000 2.508 119 R HA 0.280 4.620 4.340 -0.000 0.000 0.300 119 R C 0.212 176.512 176.300 0.000 0.000 0.970 119 R CA 0.159 56.270 56.100 0.017 0.000 1.102 119 R CB 1.485 31.791 30.300 0.010 0.000 1.246 119 R HN 0.877 nan 8.270 nan 0.000 0.539 120 G N -0.069 108.736 108.800 0.007 0.000 2.348 120 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.296 120 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.296 120 G C -0.776 174.116 174.900 -0.014 0.000 1.258 120 G CA -0.226 44.860 45.100 -0.023 0.000 0.868 120 G HN -0.021 nan 8.290 nan 0.000 0.488 121 D N -0.857 119.507 120.400 -0.061 0.000 2.323 121 D HA 0.089 4.729 4.640 -0.000 0.000 0.209 121 D C 1.783 177.971 176.300 -0.188 0.000 0.973 121 D CA 1.778 55.752 54.000 -0.043 0.000 0.874 121 D CB 0.237 41.009 40.800 -0.048 0.000 0.930 121 D HN 0.507 nan 8.370 nan 0.000 0.521 122 S N -1.485 113.938 115.700 -0.461 0.000 3.031 122 S HA 0.326 4.796 4.470 -0.000 0.000 0.253 122 S C 0.254 174.136 174.600 -1.197 0.000 0.996 122 S CA -0.862 56.676 58.200 -1.104 0.000 1.098 122 S CB 0.548 63.401 63.200 -0.578 0.000 1.042 122 S HN 0.122 nan 8.310 nan 0.000 0.593 123 R N -0.015 120.087 120.500 -0.665 0.000 2.626 123 R HA 0.651 4.991 4.340 -0.000 0.000 0.274 123 R C -1.281 175.086 176.300 0.112 0.000 1.031 123 R CA -0.340 55.632 56.100 -0.214 0.000 0.898 123 R CB 1.657 31.879 30.300 -0.131 0.000 1.222 123 R HN 0.323 nan 8.270 nan 0.000 0.455 124 G N 1.016 109.943 108.800 0.211 0.000 2.682 124 G HA2 0.388 4.348 3.960 -0.000 0.000 0.300 124 G HA3 0.388 4.348 3.960 -0.000 0.000 0.300 124 G C -1.316 173.641 174.900 0.095 0.000 1.391 124 G CA -0.485 44.722 45.100 0.178 0.000 0.990 124 G HN 0.472 nan 8.290 nan 0.000 0.501 125 S N 0.626 116.354 115.700 0.046 0.000 2.545 125 S HA 0.372 4.842 4.470 -0.000 0.000 0.275 125 S C 0.409 175.012 174.600 0.004 0.000 1.299 125 S CA -0.482 57.732 58.200 0.023 0.000 1.048 125 S CB 1.001 64.208 63.200 0.010 0.000 0.938 125 S HN 0.433 nan 8.310 nan 0.000 0.496 126 L N 4.240 125.462 121.223 -0.002 0.000 2.361 126 L HA 0.133 4.473 4.340 -0.000 0.000 0.278 126 L C 1.287 178.145 176.870 -0.020 0.000 1.113 126 L CA -0.523 54.301 54.840 -0.026 0.000 0.849 126 L CB 0.298 42.332 42.059 -0.042 0.000 1.155 126 L HN 0.645 nan 8.230 nan 0.000 0.452 127 L N 2.076 123.287 121.223 -0.020 0.000 2.042 127 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 127 L C 1.064 177.930 176.870 -0.007 0.000 1.076 127 L CA 1.485 56.320 54.840 -0.008 0.000 0.749 127 L CB -0.626 41.435 42.059 0.003 0.000 0.893 127 L HN 0.725 nan 8.230 nan 0.000 0.432 128 S N -1.120 114.571 115.700 -0.015 0.000 2.733 128 S HA 0.528 4.998 4.470 -0.000 0.000 0.307 128 S C -2.442 172.136 174.600 -0.036 0.000 1.127 128 S CA -1.508 56.683 58.200 -0.015 0.000 1.097 128 S CB 1.545 64.742 63.200 -0.006 0.000 1.003 128 S HN -0.093 nan 8.310 nan 0.000 0.477 129 P HA 0.198 nan 4.420 nan 0.000 0.269 129 P C -0.298 176.978 177.300 -0.040 0.000 1.211 129 P CA -0.165 62.917 63.100 -0.029 0.000 0.781 129 P CB 0.421 32.118 31.700 -0.005 0.000 0.877 130 R N 1.239 121.708 120.500 -0.051 0.000 2.739 130 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 130 R C -2.818 173.496 176.300 0.023 0.000 1.010 130 R CA -2.077 53.999 56.100 -0.040 0.000 0.897 130 R CB 1.286 31.437 30.300 -0.249 0.000 1.236 130 R HN 0.305 nan 8.270 nan 0.000 0.466 131 P HA 0.075 nan 4.420 nan 0.000 0.269 131 P C 1.082 178.458 177.300 0.127 0.000 1.209 131 P CA -0.217 62.945 63.100 0.103 0.000 0.776 131 P CB 0.473 32.244 31.700 0.119 0.000 0.876 132 I N 0.997 121.634 120.570 0.111 0.000 2.264 132 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 132 I C 2.139 178.360 176.117 0.173 0.000 1.111 132 I CA 2.177 63.558 61.300 0.134 0.000 1.382 132 I CB -1.852 36.216 38.000 0.113 0.000 1.060 132 I HN 0.281 nan 8.210 nan 0.000 0.418 133 S N 0.334 116.130 115.700 0.160 0.000 2.387 133 S HA -0.343 4.127 4.470 -0.000 0.000 0.230 133 S C 2.151 176.897 174.600 0.243 0.000 1.035 133 S CA 1.633 59.934 58.200 0.167 0.000 1.014 133 S CB -1.613 61.658 63.200 0.119 0.000 0.836 133 S HN 0.739 nan 8.310 nan 0.000 0.466 134 Y N 1.338 121.698 120.300 0.101 0.000 2.128 134 Y HA -0.096 4.454 4.550 -0.000 0.000 0.284 134 Y C 1.938 177.933 175.900 0.158 0.000 1.154 134 Y CA 0.941 59.112 58.100 0.120 0.000 1.149 134 Y CB -0.132 38.369 38.460 0.068 0.000 0.976 134 Y HN 0.216 nan 8.280 nan 0.000 0.505 135 L N 1.151 122.594 121.223 0.367 0.000 2.478 135 L HA -0.022 4.318 4.340 -0.000 0.000 0.223 135 L C 0.701 177.758 176.870 0.312 0.000 1.140 135 L CA 0.996 55.981 54.840 0.242 0.000 0.842 135 L CB -0.841 41.303 42.059 0.142 0.000 0.953 135 L HN 0.006 nan 8.230 nan 0.000 0.452 136 K N -0.329 120.242 120.400 0.285 0.000 2.469 136 K HA 0.242 4.562 4.320 -0.000 0.000 0.274 136 K C 1.232 177.963 176.600 0.219 0.000 0.983 136 K CA 0.723 57.158 56.287 0.246 0.000 0.974 136 K CB 0.006 32.624 32.500 0.197 0.000 0.913 136 K HN 0.253 nan 8.250 nan 0.000 0.493 137 G N 1.044 109.975 108.800 0.219 0.000 2.168 137 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 137 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 137 G C 0.362 175.378 174.900 0.193 0.000 0.977 137 G CA 0.787 46.001 45.100 0.190 0.000 0.659 137 G HN 0.635 nan 8.290 nan 0.000 0.533 138 S N -0.732 115.132 115.700 0.272 0.000 2.651 138 S HA 0.630 5.100 4.470 -0.000 0.000 0.246 138 S C 0.497 175.396 174.600 0.497 0.000 1.039 138 S CA 0.556 58.923 58.200 0.279 0.000 1.013 138 S CB 0.760 64.045 63.200 0.141 0.000 0.861 138 S HN 0.533 nan 8.310 nan 0.000 0.485 139 S N 1.412 117.378 115.700 0.442 0.000 2.549 139 S HA 0.571 5.041 4.470 -0.000 0.000 0.279 139 S C 1.366 176.127 174.600 0.269 0.000 1.321 139 S CA 0.255 58.629 58.200 0.290 0.000 1.054 139 S CB 0.770 64.007 63.200 0.062 0.000 0.899 139 S HN 1.171 nan 8.310 nan 0.000 0.497 140 G N 2.120 111.055 108.800 0.226 0.000 2.217 140 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 140 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 140 G C 0.427 175.468 174.900 0.235 0.000 0.990 140 G CA -0.256 44.981 45.100 0.228 0.000 0.627 140 G HN 1.107 nan 8.290 nan 0.000 0.522 141 G N 0.888 109.844 108.800 0.260 0.000 2.636 141 G HA2 0.556 4.516 3.960 -0.000 0.000 0.246 141 G HA3 0.556 4.516 3.960 -0.000 0.000 0.246 141 G C -1.833 173.160 174.900 0.156 0.000 1.216 141 G CA -0.134 45.079 45.100 0.189 0.000 0.854 141 G HN 0.355 nan 8.290 nan 0.000 0.572 142 P HA 0.337 nan 4.420 nan 0.000 0.286 142 P C -0.972 176.334 177.300 0.010 0.000 1.261 142 P CA -0.547 62.585 63.100 0.053 0.000 0.821 142 P CB 1.856 33.584 31.700 0.047 0.000 1.013 143 L N 3.034 124.225 121.223 -0.053 0.000 2.294 143 L HA 0.329 4.668 4.340 -0.000 0.000 0.283 143 L C 0.028 176.832 176.870 -0.109 0.000 1.015 143 L CA -0.621 54.136 54.840 -0.139 0.000 0.831 143 L CB 0.982 42.827 42.059 -0.357 0.000 1.217 143 L HN 0.218 nan 8.230 nan 0.000 0.420 144 L N 2.920 124.125 121.223 -0.030 0.000 2.352 144 L HA 0.590 4.929 4.340 -0.000 0.000 0.269 144 L C 0.192 177.074 176.870 0.021 0.000 1.034 144 L CA -0.433 54.422 54.840 0.025 0.000 0.806 144 L CB 1.514 43.627 42.059 0.090 0.000 1.244 144 L HN 0.705 nan 8.230 nan 0.000 0.447 145 C N -0.529 118.786 119.300 0.025 0.000 2.354 145 C HA 0.576 5.036 4.460 -0.000 0.000 0.381 145 C C -1.392 173.664 174.990 0.109 0.000 1.240 145 C CA -1.628 57.389 59.018 -0.001 0.000 2.089 145 C CB 0.937 28.652 27.740 -0.043 0.000 2.234 145 C HN 0.733 nan 8.230 nan 0.000 0.544 146 P HA -0.005 nan 4.420 nan 0.000 0.224 146 P C 1.085 178.381 177.300 -0.007 0.000 1.142 146 P CA 2.111 65.311 63.100 0.166 0.000 0.778 146 P CB -0.057 31.725 31.700 0.137 0.000 0.764 147 A N -1.423 121.327 122.820 -0.116 0.000 2.267 147 A HA 0.504 4.824 4.320 -0.000 0.000 0.213 147 A C 1.604 179.012 177.584 -0.293 0.000 1.192 147 A CA 0.665 52.534 52.037 -0.281 0.000 0.851 147 A CB -0.702 17.985 19.000 -0.522 0.000 0.881 147 A HN 0.211 nan 8.150 nan 0.000 0.494 148 G N -0.652 108.079 108.800 -0.114 0.000 2.131 148 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.223 148 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.223 148 G C -0.260 174.796 174.900 0.259 0.000 0.990 148 G CA 0.187 45.320 45.100 0.056 0.000 0.671 148 G HN 0.619 nan 8.290 nan 0.000 0.521 149 H N 0.252 119.330 119.070 0.014 0.000 2.463 149 H HA 0.726 5.282 4.556 -0.000 0.000 0.332 149 H C 0.750 176.070 175.328 -0.014 0.000 1.127 149 H CA -0.510 55.539 56.048 0.002 0.000 1.238 149 H CB 1.386 31.148 29.762 -0.001 0.000 1.478 149 H HN 0.555 nan 8.280 nan 0.000 0.499 150 A N 2.389 125.270 122.820 0.102 0.000 2.520 150 A HA 0.228 4.548 4.320 -0.000 0.000 0.245 150 A C 0.833 178.409 177.584 -0.014 0.000 1.072 150 A CA -0.139 51.911 52.037 0.022 0.000 0.761 150 A CB 0.085 19.086 19.000 0.002 0.000 1.004 150 A HN 0.592 nan 8.150 nan 0.000 0.499 151 V N 2.285 122.154 119.914 -0.075 0.000 3.307 151 V HA 0.434 4.554 4.120 -0.000 0.000 0.244 151 V C 1.223 177.223 176.094 -0.155 0.000 1.196 151 V CA 1.301 63.528 62.300 -0.121 0.000 1.132 151 V CB 0.003 31.706 31.823 -0.200 0.000 0.875 151 V HN 1.294 nan 8.190 nan 0.000 0.468 152 G N -0.471 108.218 108.800 -0.185 0.000 2.488 152 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 152 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 152 G C -2.562 172.317 174.900 -0.034 0.000 1.339 152 G CA -0.497 44.544 45.100 -0.099 0.000 0.803 152 G HN -0.097 nan 8.290 nan 0.000 0.482 153 L N 0.364 121.641 121.223 0.089 0.000 2.381 153 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 153 L C -0.396 176.630 176.870 0.259 0.000 0.988 153 L CA -0.936 53.989 54.840 0.143 0.000 0.824 153 L CB 1.474 43.599 42.059 0.109 0.000 1.263 153 L HN 0.551 nan 8.230 nan 0.000 0.410 154 F N 3.763 123.782 119.950 0.116 0.000 2.602 154 F HA 0.103 4.630 4.527 -0.000 0.000 0.385 154 F C 1.256 177.150 175.800 0.156 0.000 1.063 154 F CA 0.749 58.838 58.000 0.148 0.000 1.233 154 F CB 0.344 39.412 39.000 0.113 0.000 1.067 154 F HN 0.665 nan 8.300 nan 0.000 0.564 155 R N 3.715 124.004 120.500 -0.350 0.000 2.215 155 R HA 0.577 4.917 4.340 -0.000 0.000 0.190 155 R C -0.619 175.377 176.300 -0.507 0.000 0.968 155 R CA 0.607 56.530 56.100 -0.295 0.000 1.122 155 R CB 0.334 30.598 30.300 -0.061 0.000 1.151 155 R HN 0.656 nan 8.270 nan 0.000 0.582 156 A N 0.413 122.912 122.820 -0.536 0.000 2.515 156 A HA 0.797 5.117 4.320 -0.000 0.000 0.296 156 A C -1.576 175.932 177.584 -0.126 0.000 1.094 156 A CA -0.522 51.308 52.037 -0.346 0.000 0.718 156 A CB 1.823 20.722 19.000 -0.168 0.000 1.307 156 A HN 0.327 nan 8.150 nan 0.000 0.408 157 A N 0.295 123.129 122.820 0.024 0.000 2.318 157 A HA 0.617 4.937 4.320 -0.000 0.000 0.324 157 A C -0.694 176.945 177.584 0.092 0.000 1.170 157 A CA -0.424 51.728 52.037 0.192 0.000 0.810 157 A CB 0.948 20.097 19.000 0.248 0.000 1.198 157 A HN 1.227 nan 8.150 nan 0.000 0.484 158 V N 2.906 122.876 119.914 0.093 0.000 2.222 158 V HA 0.097 4.217 4.120 -0.000 0.000 0.253 158 V C 0.434 176.557 176.094 0.048 0.000 1.210 158 V CA -0.482 61.847 62.300 0.049 0.000 1.079 158 V CB -0.265 31.581 31.823 0.039 0.000 1.265 158 V HN 0.938 nan 8.190 nan 0.000 0.494 159 C N 4.671 123.998 119.300 0.044 0.000 2.601 159 C HA 0.597 5.057 4.460 -0.000 0.000 0.409 159 C C 0.813 175.820 174.990 0.028 0.000 1.293 159 C CA 0.220 59.263 59.018 0.042 0.000 2.101 159 C CB 0.047 27.814 27.740 0.045 0.000 2.639 159 C HN 0.831 nan 8.230 nan 0.000 0.592 160 T N 5.916 120.487 114.554 0.028 0.000 3.038 160 T HA 0.426 4.776 4.350 -0.000 0.000 0.344 160 T C -0.186 174.528 174.700 0.023 0.000 1.054 160 T CA -0.434 61.678 62.100 0.021 0.000 1.092 160 T CB 0.345 69.224 68.868 0.018 0.000 1.031 160 T HN 0.844 nan 8.240 nan 0.000 0.482 161 R N 1.723 122.236 120.500 0.021 0.000 3.267 161 R HA -0.208 4.132 4.340 -0.000 0.000 0.254 161 R C 1.217 177.534 176.300 0.028 0.000 0.993 161 R CA 0.835 56.948 56.100 0.022 0.000 0.670 161 R CB -1.846 28.465 30.300 0.019 0.000 1.125 161 R HN 1.262 nan 8.270 nan 0.000 0.434 162 G N -1.687 107.133 108.800 0.034 0.000 2.184 162 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 162 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 162 G C 0.070 175.000 174.900 0.050 0.000 0.975 162 G CA 0.152 45.279 45.100 0.043 0.000 0.642 162 G HN 0.347 nan 8.290 nan 0.000 0.536 163 V N 0.709 120.649 119.914 0.043 0.000 2.531 163 V HA 0.784 4.904 4.120 -0.000 0.000 0.301 163 V C 0.526 176.643 176.094 0.039 0.000 1.034 163 V CA -0.477 61.848 62.300 0.042 0.000 0.865 163 V CB 1.687 33.529 31.823 0.032 0.000 0.995 163 V HN 1.120 nan 8.190 nan 0.000 0.424 164 A N 4.284 127.129 122.820 0.042 0.000 2.354 164 A HA 0.505 4.825 4.320 -0.000 0.000 0.281 164 A C 0.793 178.389 177.584 0.021 0.000 1.174 164 A CA -0.158 51.906 52.037 0.044 0.000 0.828 164 A CB 0.307 19.343 19.000 0.059 0.000 1.099 164 A HN 0.944 nan 8.150 nan 0.000 0.516 165 K N 1.411 121.827 120.400 0.027 0.000 2.313 165 K HA 0.375 4.695 4.320 -0.000 0.000 0.197 165 K C 0.614 177.228 176.600 0.023 0.000 1.061 165 K CA 1.050 57.346 56.287 0.017 0.000 0.980 165 K CB 0.531 33.040 32.500 0.016 0.000 0.888 165 K HN 0.771 nan 8.250 nan 0.000 0.502 166 A N 0.896 123.742 122.820 0.043 0.000 2.532 166 A HA 0.673 4.993 4.320 -0.000 0.000 0.290 166 A C -1.223 176.431 177.584 0.116 0.000 1.143 166 A CA -0.703 51.371 52.037 0.062 0.000 0.728 166 A CB 1.630 20.657 19.000 0.045 0.000 1.317 166 A HN -0.040 nan 8.150 nan 0.000 0.414 167 V N -1.381 118.632 119.914 0.166 0.000 2.841 167 V HA 0.701 4.821 4.120 -0.000 0.000 0.310 167 V C -1.582 174.660 176.094 0.247 0.000 1.090 167 V CA -0.898 61.582 62.300 0.300 0.000 0.930 167 V CB 1.974 34.063 31.823 0.443 0.000 1.014 167 V HN 0.702 nan 8.190 nan 0.000 0.425 168 D N 3.767 124.263 120.400 0.160 0.000 2.168 168 D HA 0.722 5.362 4.640 -0.000 0.000 0.246 168 D C -0.589 175.761 176.300 0.082 0.000 1.050 168 D CA 0.268 54.257 54.000 -0.018 0.000 0.857 168 D CB 1.881 42.627 40.800 -0.090 0.000 1.169 168 D HN 0.668 nan 8.370 nan 0.000 0.453 169 F N -0.482 119.490 119.950 0.037 0.000 2.650 169 F HA 0.633 5.160 4.527 -0.000 0.000 0.320 169 F C -0.785 175.013 175.800 -0.003 0.000 1.091 169 F CA -1.349 56.675 58.000 0.040 0.000 0.962 169 F CB 0.755 39.807 39.000 0.087 0.000 1.363 169 F HN 0.051 nan 8.300 nan 0.000 0.482 170 I N 2.378 123.111 120.570 0.271 0.000 2.321 170 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 170 I C -2.519 173.728 176.117 0.217 0.000 0.998 170 I CA -2.100 59.273 61.300 0.121 0.000 1.227 170 I CB 1.398 39.419 38.000 0.035 0.000 1.368 170 I HN 0.288 nan 8.210 nan 0.000 0.466 171 P HA 0.044 nan 4.420 nan 0.000 0.271 171 P C 1.068 178.361 177.300 -0.011 0.000 1.216 171 P CA -0.295 62.902 63.100 0.163 0.000 0.776 171 P CB 0.857 32.623 31.700 0.111 0.000 0.881 172 V N 1.921 121.806 119.914 -0.048 0.000 2.546 172 V HA -0.276 3.844 4.120 -0.000 0.000 0.254 172 V C 1.881 177.878 176.094 -0.162 0.000 1.076 172 V CA 1.908 64.122 62.300 -0.143 0.000 1.087 172 V CB -1.234 30.522 31.823 -0.111 0.000 0.674 172 V HN 0.542 nan 8.190 nan 0.000 0.470 173 E N 0.955 121.098 120.200 -0.096 0.000 2.085 173 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 173 E C 1.998 178.523 176.600 -0.126 0.000 0.994 173 E CA 1.584 57.929 56.400 -0.091 0.000 0.801 173 E CB -0.638 29.031 29.700 -0.052 0.000 0.743 173 E HN 0.677 nan 8.360 nan 0.000 0.453 174 N N -0.231 118.390 118.700 -0.132 0.000 2.348 174 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 174 N C 1.234 176.598 175.510 -0.243 0.000 1.019 174 N CA 0.557 53.519 53.050 -0.148 0.000 0.880 174 N CB -0.123 38.292 38.487 -0.119 0.000 0.965 174 N HN 0.061 nan 8.380 nan 0.000 0.437 175 L N 1.206 122.198 121.223 -0.386 0.000 2.007 175 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 175 L C 2.139 178.771 176.870 -0.397 0.000 1.073 175 L CA 1.509 55.927 54.840 -0.703 0.000 0.744 175 L CB -0.833 40.634 42.059 -0.987 0.000 0.898 175 L HN 0.141 nan 8.230 nan 0.000 0.435 176 E N -0.668 119.377 120.200 -0.260 0.000 2.130 176 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 176 E C 2.043 178.578 176.600 -0.108 0.000 0.998 176 E CA 1.920 58.234 56.400 -0.143 0.000 0.806 176 E CB -0.512 29.128 29.700 -0.100 0.000 0.738 176 E HN 0.509 nan 8.360 nan 0.000 0.459 177 T N 0.878 115.366 114.554 -0.110 0.000 2.674 177 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 177 T C 2.031 176.698 174.700 -0.055 0.000 1.039 177 T CA 1.887 63.945 62.100 -0.071 0.000 1.150 177 T CB -0.497 68.330 68.868 -0.070 0.000 0.864 177 T HN 0.180 nan 8.240 nan 0.000 0.427 178 T N 2.445 116.957 114.554 -0.070 0.000 2.778 178 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 178 T C 1.990 176.694 174.700 0.007 0.000 1.050 178 T CA 1.074 63.171 62.100 -0.004 0.000 1.137 178 T CB -0.339 68.554 68.868 0.041 0.000 0.860 178 T HN 0.328 nan 8.240 nan 0.000 0.468 179 M N 0.955 120.489 119.600 -0.111 0.000 2.229 179 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 179 M C 2.070 178.387 176.300 0.028 0.000 1.063 179 M CA 1.275 56.442 55.300 -0.222 0.000 1.114 179 M CB -0.325 32.103 32.600 -0.286 0.000 1.387 179 M HN 0.268 nan 8.290 nan 0.000 0.420 180 R N -0.380 120.130 120.500 0.017 0.000 2.391 180 R HA 0.277 4.617 4.340 -0.000 0.000 0.249 180 R C -0.153 176.176 176.300 0.048 0.000 0.957 180 R CA -0.150 55.974 56.100 0.041 0.000 1.093 180 R CB -0.009 30.301 30.300 0.018 0.000 1.156 180 R HN 0.003 nan 8.270 nan 0.000 0.526 181 S N 0.000 115.740 115.700 0.066 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.235 58.200 0.059 0.000 1.107 181 S CB 0.000 63.227 63.200 0.046 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517