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 1ut1_1_F DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.226 174.900 -1.124 0.000 0.946 0 G CA 0.000 44.652 45.100 -0.746 0.000 0.502 1 S N -1.493 113.342 115.700 -1.441 0.000 2.596 1 S HA 0.730 5.200 4.470 0.000 0.000 0.270 1 S C -1.430 172.727 174.600 -0.739 0.000 1.155 1 S CA -0.744 56.882 58.200 -0.957 0.000 0.827 1 S CB 1.813 64.761 63.200 -0.421 0.000 1.130 1 S HN 1.507 nan 8.310 nan 0.000 0.467 2 F N 1.655 121.380 119.950 -0.375 0.000 2.396 2 F HA 0.601 5.128 4.527 0.000 0.000 0.343 2 F C -0.087 175.561 175.800 -0.253 0.000 1.104 2 F CA 0.100 58.010 58.000 -0.150 0.000 1.161 2 F CB 1.331 40.370 39.000 0.065 0.000 1.146 2 F HN 0.663 nan 8.300 nan 0.000 0.522 3 T N 7.638 121.517 114.554 -1.125 0.000 2.809 3 T HA 0.304 4.654 4.350 0.000 0.000 0.296 3 T C -2.654 171.223 174.700 -1.371 0.000 1.015 3 T CA -1.391 60.056 62.100 -1.088 0.000 0.954 3 T CB 1.188 69.306 68.868 -1.251 0.000 0.950 3 T HN 0.309 nan 8.240 nan 0.000 0.450 4 P HA 0.265 nan 4.420 nan 0.000 0.267 4 P C -0.465 176.666 177.300 -0.282 0.000 1.209 4 P CA -0.026 62.820 63.100 -0.423 0.000 0.763 4 P CB 0.521 32.216 31.700 -0.009 0.000 0.816 5 S N 2.356 117.971 115.700 -0.141 0.000 2.465 5 S HA 0.584 5.054 4.470 0.000 0.000 0.186 5 S C -0.509 174.138 174.600 0.078 0.000 0.839 5 S CA 0.233 58.426 58.200 -0.012 0.000 1.037 5 S CB -0.697 62.528 63.200 0.042 0.000 1.407 5 S HN 0.785 nan 8.310 nan 0.000 0.396 6 G N 1.931 110.782 108.800 0.085 0.000 2.350 6 G HA2 0.378 4.338 3.960 0.000 0.000 0.276 6 G HA3 0.378 4.338 3.960 0.000 0.000 0.276 6 G C -0.514 174.446 174.900 0.100 0.000 1.313 6 G CA 0.151 45.316 45.100 0.108 0.000 0.903 6 G HN 1.237 nan 8.290 nan 0.000 0.490 7 T N -2.283 112.333 114.554 0.102 0.000 2.937 7 T HA 0.753 5.104 4.350 0.000 0.000 0.283 7 T C -0.208 174.548 174.700 0.093 0.000 1.012 7 T CA -0.165 61.985 62.100 0.084 0.000 0.997 7 T CB 1.899 70.805 68.868 0.064 0.000 1.136 7 T HN 0.755 nan 8.240 nan 0.000 0.551 8 T N 0.821 115.417 114.554 0.071 0.000 2.779 8 T HA 0.663 5.013 4.350 0.000 0.000 0.280 8 T C 0.205 174.930 174.700 0.042 0.000 0.987 8 T CA -0.671 61.466 62.100 0.063 0.000 0.966 8 T CB 1.114 70.014 68.868 0.055 0.000 0.933 8 T HN 0.995 nan 8.240 nan 0.000 0.442 9 G N 1.676 110.496 108.800 0.034 0.000 2.379 9 G HA2 0.573 4.533 3.960 0.000 0.000 0.327 9 G HA3 0.573 4.533 3.960 0.000 0.000 0.327 9 G C -0.638 174.262 174.900 0.001 0.000 1.145 9 G CA -0.502 44.607 45.100 0.015 0.000 0.905 9 G HN 0.604 nan 8.290 nan 0.000 0.466 10 T N 1.388 115.940 114.554 -0.003 0.000 2.792 10 T HA 0.508 4.858 4.350 0.000 0.000 0.280 10 T C -0.124 174.566 174.700 -0.017 0.000 0.990 10 T CA -0.207 61.889 62.100 -0.007 0.000 0.960 10 T CB 1.506 70.375 68.868 0.002 0.000 0.939 10 T HN 0.359 nan 8.240 nan 0.000 0.439 11 T N 5.005 119.544 114.554 -0.025 0.000 2.756 11 T HA 0.413 4.763 4.350 0.000 0.000 0.290 11 T C -0.073 174.623 174.700 -0.008 0.000 0.985 11 T CA -0.657 61.424 62.100 -0.033 0.000 0.955 11 T CB 0.576 69.406 68.868 -0.064 0.000 0.930 11 T HN 0.366 nan 8.240 nan 0.000 0.451 12 K N 2.332 122.731 120.400 -0.001 0.000 2.267 12 K HA 0.787 5.107 4.320 0.000 0.000 0.246 12 K C -1.301 175.318 176.600 0.031 0.000 0.954 12 K CA -1.048 55.253 56.287 0.024 0.000 0.824 12 K CB 2.120 34.631 32.500 0.018 0.000 1.167 12 K HN 0.273 nan 8.250 nan 0.000 0.431 13 L N 0.457 121.723 121.223 0.072 0.000 2.526 13 L HA 0.327 4.668 4.340 0.000 0.000 0.263 13 L C -1.426 175.522 176.870 0.131 0.000 0.943 13 L CA 0.004 54.888 54.840 0.073 0.000 0.859 13 L CB 2.485 44.572 42.059 0.046 0.000 1.313 13 L HN 0.535 nan 8.230 nan 0.000 0.406 14 T N 4.082 118.691 114.554 0.092 0.000 2.749 14 T HA 0.596 4.946 4.350 0.000 0.000 0.287 14 T C -0.510 174.251 174.700 0.102 0.000 0.970 14 T CA -0.282 61.885 62.100 0.112 0.000 0.980 14 T CB 1.196 70.101 68.868 0.061 0.000 0.924 14 T HN 0.369 nan 8.240 nan 0.000 0.456 15 V N 4.842 124.851 119.914 0.159 0.000 2.439 15 V HA 0.627 4.747 4.120 0.000 0.000 0.282 15 V C 0.776 176.920 176.094 0.083 0.000 1.039 15 V CA -0.551 61.802 62.300 0.089 0.000 0.913 15 V CB 1.400 33.267 31.823 0.073 0.000 0.983 15 V HN 1.109 nan 8.190 nan 0.000 0.460 16 T N 1.682 116.262 114.554 0.043 0.000 2.858 16 T HA 0.625 4.975 4.350 0.000 0.000 0.285 16 T C -0.419 174.294 174.700 0.022 0.000 1.052 16 T CA -0.903 61.217 62.100 0.034 0.000 1.009 16 T CB 2.170 71.052 68.868 0.024 0.000 1.241 16 T HN 0.483 nan 8.240 nan 0.000 0.542 17 E N 0.312 120.523 120.200 0.018 0.000 2.561 17 E HA 0.277 4.627 4.350 0.000 0.000 0.254 17 E C 1.035 177.640 176.600 0.008 0.000 1.213 17 E CA -0.756 55.651 56.400 0.012 0.000 0.995 17 E CB 1.014 30.720 29.700 0.011 0.000 1.233 17 E HN 0.770 nan 8.360 nan 0.000 0.556 18 K N 0.119 120.523 120.400 0.006 0.000 2.063 18 K HA -0.112 4.208 4.320 0.000 0.000 0.208 18 K C 0.900 177.503 176.600 0.005 0.000 1.048 18 K CA 0.834 57.124 56.287 0.004 0.000 0.928 18 K CB -0.057 32.445 32.500 0.003 0.000 0.713 18 K HN 0.420 nan 8.250 nan 0.000 0.442 19 C N 2.530 121.833 119.300 0.005 0.000 2.416 19 C HA 0.243 4.704 4.460 0.000 0.000 0.355 19 C C -0.445 174.549 174.990 0.007 0.000 1.211 19 C CA -0.566 58.455 59.018 0.005 0.000 1.699 19 C CB -0.842 26.901 27.740 0.005 0.000 2.310 19 C HN 0.410 nan 8.230 nan 0.000 0.539 20 Q N 4.519 124.323 119.800 0.007 0.000 2.331 20 Q HA 0.618 4.958 4.340 0.000 0.000 0.267 20 Q C -1.448 174.556 176.000 0.007 0.000 1.006 20 Q CA -0.477 55.331 55.803 0.008 0.000 0.818 20 Q CB 1.737 30.480 28.738 0.008 0.000 1.276 20 Q HN 0.694 nan 8.270 nan 0.000 0.450 21 V N 5.385 125.304 119.914 0.007 0.000 2.304 21 V HA 0.397 4.518 4.120 0.000 0.000 0.278 21 V C -0.314 175.784 176.094 0.006 0.000 1.018 21 V CA -0.650 61.653 62.300 0.006 0.000 0.814 21 V CB 1.104 32.930 31.823 0.005 0.000 1.021 21 V HN 0.745 nan 8.190 nan 0.000 0.440 22 R N 3.302 123.806 120.500 0.005 0.000 2.389 22 R HA 0.575 4.916 4.340 0.000 0.000 0.295 22 R C -0.899 175.404 176.300 0.004 0.000 1.075 22 R CA -0.296 55.807 56.100 0.005 0.000 1.005 22 R CB 1.255 31.558 30.300 0.005 0.000 0.987 22 R HN 0.476 nan 8.270 nan 0.000 0.452 23 V N 2.826 122.743 119.914 0.004 0.000 2.483 23 V HA 0.592 4.712 4.120 0.000 0.000 0.297 23 V C 0.698 176.793 176.094 0.002 0.000 1.027 23 V CA -0.113 62.188 62.300 0.003 0.000 0.855 23 V CB 1.247 33.072 31.823 0.002 0.000 0.995 23 V HN 1.113 nan 8.190 nan 0.000 0.424 24 G N 4.894 113.695 108.800 0.002 0.000 2.584 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.229 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.229 24 G C -0.557 174.344 174.900 0.002 0.000 1.320 24 G CA -0.183 44.917 45.100 0.001 0.000 0.891 24 G HN 0.695 nan 8.290 nan 0.000 0.573 25 D N 0.180 120.580 120.400 0.001 0.000 2.400 25 D HA 0.413 5.053 4.640 0.000 0.000 0.238 25 D C 1.155 177.456 176.300 0.002 0.000 1.157 25 D CA 0.053 54.054 54.000 0.001 0.000 0.889 25 D CB 0.352 41.152 40.800 0.001 0.000 1.199 25 D HN 0.552 nan 8.370 nan 0.000 0.436 26 L N 1.228 122.452 121.223 0.001 0.000 2.453 26 L HA 0.230 4.570 4.340 0.000 0.000 0.272 26 L C 1.036 177.907 176.870 0.001 0.000 1.182 26 L CA 0.272 55.112 54.840 0.002 0.000 0.858 26 L CB 0.303 42.362 42.059 0.001 0.000 1.120 26 L HN 0.502 nan 8.230 nan 0.000 0.474 27 T N -0.974 113.581 114.554 0.003 0.000 2.838 27 T HA 0.507 4.857 4.350 0.000 0.000 0.292 27 T C -0.398 174.304 174.700 0.004 0.000 1.113 27 T CA -0.912 61.190 62.100 0.003 0.000 1.008 27 T CB 1.417 70.289 68.868 0.006 0.000 1.259 27 T HN 0.088 nan 8.240 nan 0.000 0.520 28 V N 1.506 121.422 119.914 0.003 0.000 2.446 28 V HA 0.551 4.671 4.120 0.000 0.000 0.276 28 V C 0.596 176.696 176.094 0.010 0.000 1.030 28 V CA 0.084 62.385 62.300 0.001 0.000 1.033 28 V CB -0.566 31.254 31.823 -0.005 0.000 0.993 28 V HN 1.225 nan 8.190 nan 0.000 0.477 29 A N 6.191 129.016 122.820 0.008 0.000 2.475 29 A HA 0.890 5.210 4.320 0.000 0.000 0.301 29 A C -0.590 176.997 177.584 0.006 0.000 1.059 29 A CA -0.913 51.133 52.037 0.014 0.000 0.710 29 A CB 1.790 20.799 19.000 0.015 0.000 1.288 29 A HN 0.721 nan 8.150 nan 0.000 0.408 30 K N 0.578 120.981 120.400 0.005 0.000 2.469 30 K HA 0.593 4.913 4.320 0.000 0.000 0.254 30 K C -0.403 176.197 176.600 -0.001 0.000 0.939 30 K CA -0.622 55.663 56.287 -0.003 0.000 0.812 30 K CB 2.251 34.742 32.500 -0.016 0.000 1.301 30 K HN 0.884 nan 8.250 nan 0.000 0.433 31 T N -1.373 113.179 114.554 -0.002 0.000 2.899 31 T HA 0.099 4.449 4.350 0.000 0.000 0.295 31 T C 1.229 175.923 174.700 -0.011 0.000 1.033 31 T CA -0.495 61.605 62.100 -0.001 0.000 1.084 31 T CB 0.822 69.691 68.868 0.000 0.000 0.979 31 T HN 0.755 nan 8.240 nan 0.000 0.532 32 R N 1.467 121.961 120.500 -0.010 0.000 2.152 32 R HA -0.009 4.331 4.340 0.000 0.000 0.232 32 R C 2.261 178.549 176.300 -0.019 0.000 1.117 32 R CA 1.380 57.467 56.100 -0.022 0.000 0.981 32 R CB -1.259 29.031 30.300 -0.015 0.000 0.870 32 R HN 0.745 nan 8.270 nan 0.000 0.451 33 G N 1.159 109.953 108.800 -0.010 0.000 2.432 33 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 33 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 33 G C 1.283 176.178 174.900 -0.008 0.000 1.135 33 G CA 0.252 45.347 45.100 -0.008 0.000 0.767 33 G HN 0.401 nan 8.290 nan 0.000 0.550 34 Q N -0.534 119.260 119.800 -0.010 0.000 2.444 34 Q HA 0.249 4.589 4.340 0.000 0.000 0.206 34 Q C 0.832 176.825 176.000 -0.011 0.000 0.948 34 Q CA -0.190 55.608 55.803 -0.008 0.000 0.946 34 Q CB 0.069 28.803 28.738 -0.007 0.000 1.027 34 Q HN 0.393 nan 8.270 nan 0.000 0.513 35 L N 2.329 123.540 121.223 -0.020 0.000 2.727 35 L HA 0.113 4.453 4.340 0.000 0.000 0.237 35 L C 0.536 177.401 176.870 -0.009 0.000 1.370 35 L CA -0.415 54.409 54.840 -0.026 0.000 1.248 35 L CB -0.862 41.165 42.059 -0.053 0.000 1.556 35 L HN 0.104 nan 8.230 nan 0.000 0.420 36 T N -4.256 110.298 114.554 -0.000 0.000 2.882 36 T HA 0.166 4.516 4.350 0.000 0.000 0.287 36 T C 0.008 174.716 174.700 0.014 0.000 1.014 36 T CA -0.887 61.216 62.100 0.004 0.000 1.049 36 T CB 1.706 70.576 68.868 0.004 0.000 1.001 36 T HN 0.182 nan 8.240 nan 0.000 0.525 37 D N 0.745 121.151 120.400 0.010 0.000 2.493 37 D HA 0.352 4.992 4.640 0.000 0.000 0.240 37 D C 1.210 177.519 176.300 0.015 0.000 1.142 37 D CA 1.318 55.326 54.000 0.013 0.000 0.872 37 D CB -0.068 40.732 40.800 0.000 0.000 1.173 37 D HN 1.106 nan 8.370 nan 0.000 0.467 38 A N 2.309 125.149 122.820 0.033 0.000 3.396 38 A HA -0.155 4.165 4.320 0.000 0.000 0.267 38 A C 0.932 178.589 177.584 0.121 0.000 1.139 38 A CA 0.895 52.952 52.037 0.032 0.000 1.115 38 A CB -2.347 16.613 19.000 -0.065 0.000 1.133 38 A HN 1.237 nan 8.150 nan 0.000 0.920 39 A N 0.717 123.597 122.820 0.100 0.000 2.548 39 A HA 0.497 4.817 4.320 0.000 0.000 0.247 39 A C -1.408 176.267 177.584 0.151 0.000 1.067 39 A CA -0.015 52.080 52.037 0.096 0.000 0.757 39 A CB -0.210 18.815 19.000 0.042 0.000 0.996 39 A HN 0.532 nan 8.150 nan 0.000 0.504 40 P HA 0.167 nan 4.420 nan 0.000 0.276 40 P C 0.462 177.721 177.300 -0.069 0.000 1.230 40 P CA -0.176 62.951 63.100 0.044 0.000 0.776 40 P CB 0.956 32.692 31.700 0.059 0.000 0.888 41 I N 0.880 121.349 120.570 -0.168 0.000 2.810 41 I HA 0.250 4.420 4.170 0.000 0.000 0.262 41 I C 1.340 177.374 176.117 -0.138 0.000 1.131 41 I CA 0.987 62.212 61.300 -0.124 0.000 1.453 41 I CB -0.404 37.523 38.000 -0.121 0.000 1.161 41 I HN 0.523 nan 8.210 nan 0.000 0.444 42 G N 1.367 110.036 108.800 -0.218 0.000 2.328 42 G HA2 0.371 4.332 3.960 0.000 0.000 0.295 42 G HA3 0.371 4.332 3.960 0.000 0.000 0.295 42 G C -3.192 171.571 174.900 -0.229 0.000 1.413 42 G CA -0.474 44.520 45.100 -0.177 0.000 0.817 42 G HN -0.224 nan 8.290 nan 0.000 0.546 43 P HA 0.664 nan 4.420 nan 0.000 0.285 43 P C -0.937 176.301 177.300 -0.102 0.000 1.269 43 P CA -0.733 62.288 63.100 -0.133 0.000 0.844 43 P CB 2.338 33.991 31.700 -0.079 0.000 1.094 44 V N 1.347 121.209 119.914 -0.087 0.000 2.482 44 V HA 0.243 4.363 4.120 0.000 0.000 0.295 44 V C 0.307 176.389 176.094 -0.019 0.000 1.026 44 V CA -0.351 61.917 62.300 -0.054 0.000 0.856 44 V CB 1.606 33.390 31.823 -0.066 0.000 1.001 44 V HN 0.529 nan 8.190 nan 0.000 0.424 45 T N 4.633 119.178 114.554 -0.015 0.000 2.884 45 T HA 0.526 4.876 4.350 0.000 0.000 0.298 45 T C -0.244 174.467 174.700 0.019 0.000 0.998 45 T CA -0.009 62.081 62.100 -0.018 0.000 1.124 45 T CB 1.136 69.988 68.868 -0.028 0.000 0.931 45 T HN 0.402 nan 8.240 nan 0.000 0.531 46 V N 3.913 123.833 119.914 0.011 0.000 2.577 46 V HA 0.534 4.654 4.120 0.000 0.000 0.303 46 V C -0.622 175.485 176.094 0.022 0.000 1.042 46 V CA -0.794 61.569 62.300 0.105 0.000 0.872 46 V CB 1.850 33.879 31.823 0.343 0.000 0.998 46 V HN 0.763 nan 8.190 nan 0.000 0.423 47 Q N 3.478 123.321 119.800 0.072 0.000 2.275 47 Q HA 0.765 5.105 4.340 0.000 0.000 0.266 47 Q C -0.764 175.299 176.000 0.105 0.000 1.002 47 Q CA -0.076 55.751 55.803 0.040 0.000 0.761 47 Q CB 1.910 30.648 28.738 -0.000 0.000 1.255 47 Q HN 1.017 nan 8.270 nan 0.000 0.446 48 A N 4.340 127.245 122.820 0.141 0.000 2.303 48 A HA 0.891 5.211 4.320 0.000 0.000 0.317 48 A C -1.168 176.471 177.584 0.092 0.000 1.149 48 A CA -0.446 51.681 52.037 0.151 0.000 0.822 48 A CB 0.675 19.803 19.000 0.214 0.000 1.131 48 A HN 0.729 nan 8.150 nan 0.000 0.493 49 L N 0.616 121.883 121.223 0.073 0.000 2.445 49 L HA 0.636 4.976 4.340 0.000 0.000 0.262 49 L C 0.950 177.836 176.870 0.027 0.000 0.974 49 L CA -0.038 54.828 54.840 0.043 0.000 0.822 49 L CB 2.236 44.315 42.059 0.034 0.000 1.339 49 L HN 1.296 nan 8.230 nan 0.000 0.409 50 G N 0.899 109.704 108.800 0.008 0.000 2.143 50 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 50 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 50 G C 0.260 175.131 174.900 -0.049 0.000 0.991 50 G CA 0.268 45.358 45.100 -0.017 0.000 0.689 50 G HN 0.646 nan 8.290 nan 0.000 0.522 51 C N 0.602 119.884 119.300 -0.029 0.000 2.647 51 C HA 0.340 4.800 4.460 0.000 0.000 0.296 51 C C 1.742 176.705 174.990 -0.044 0.000 1.403 51 C CA -0.281 58.701 59.018 -0.060 0.000 1.781 51 C CB -0.414 27.323 27.740 -0.006 0.000 2.464 51 C HN 0.435 nan 8.230 nan 0.000 0.559 52 D N 2.149 122.527 120.400 -0.037 0.000 2.221 52 D HA -0.087 4.553 4.640 0.000 0.000 0.204 52 D C 1.855 178.131 176.300 -0.041 0.000 0.982 52 D CA 1.478 55.463 54.000 -0.024 0.000 0.857 52 D CB 0.084 40.873 40.800 -0.019 0.000 0.934 52 D HN 0.573 nan 8.370 nan 0.000 0.475 53 A N -0.375 122.404 122.820 -0.069 0.000 2.500 53 A HA 0.209 4.530 4.320 0.000 0.000 0.267 53 A C 0.474 177.998 177.584 -0.100 0.000 1.290 53 A CA -0.191 51.801 52.037 -0.075 0.000 0.928 53 A CB 0.442 19.396 19.000 -0.077 0.000 1.066 53 A HN -0.129 nan 8.150 nan 0.000 0.516 54 R N -0.217 120.216 120.500 -0.112 0.000 2.854 54 R HA 0.465 4.805 4.340 0.000 0.000 0.271 54 R C -1.040 175.240 176.300 -0.033 0.000 0.994 54 R CA -0.568 55.462 56.100 -0.117 0.000 0.945 54 R CB 0.635 30.748 30.300 -0.312 0.000 1.194 54 R HN 0.376 nan 8.270 nan 0.000 0.476 55 Q N 0.843 120.668 119.800 0.041 0.000 2.322 55 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 55 Q C -0.197 175.871 176.000 0.113 0.000 0.960 55 Q CA -0.519 55.306 55.803 0.037 0.000 0.934 55 Q CB 1.670 30.458 28.738 0.084 0.000 1.200 55 Q HN 0.206 nan 8.270 nan 0.000 0.435 56 V N 2.212 122.145 119.914 0.032 0.000 2.763 56 V HA 0.294 4.414 4.120 0.000 0.000 0.306 56 V C 0.198 176.420 176.094 0.214 0.000 1.059 56 V CA 0.381 62.773 62.300 0.153 0.000 1.138 56 V CB 0.707 32.631 31.823 0.168 0.000 0.940 56 V HN 0.873 nan 8.190 nan 0.000 0.489 57 A N 5.709 128.790 122.820 0.435 0.000 2.587 57 A HA 0.895 5.215 4.320 0.000 0.000 0.293 57 A C -1.320 176.631 177.584 0.611 0.000 1.087 57 A CA -0.680 51.702 52.037 0.575 0.000 0.692 57 A CB 1.543 20.975 19.000 0.720 0.000 1.291 57 A HN 0.684 nan 8.150 nan 0.000 0.407 58 L N 1.144 122.650 121.223 0.471 0.000 2.381 58 L HA 0.569 4.909 4.340 0.000 0.000 0.274 58 L C -0.176 176.675 176.870 -0.030 0.000 0.988 58 L CA -0.584 54.409 54.840 0.255 0.000 0.824 58 L CB 2.087 44.269 42.059 0.205 0.000 1.263 58 L HN 0.782 nan 8.230 nan 0.000 0.410 59 K N 2.629 122.820 120.400 -0.348 0.000 2.235 59 K HA 0.720 5.041 4.320 0.000 0.000 0.266 59 K C -0.468 176.015 176.600 -0.196 0.000 0.980 59 K CA -0.437 55.541 56.287 -0.516 0.000 0.849 59 K CB 1.853 33.599 32.500 -1.258 0.000 1.098 59 K HN 0.725 nan 8.250 nan 0.000 0.445 60 A N 3.812 126.601 122.820 -0.052 0.000 2.371 60 A HA 0.147 4.467 4.320 0.000 0.000 0.257 60 A C -0.439 177.140 177.584 -0.009 0.000 1.089 60 A CA -0.345 51.707 52.037 0.025 0.000 0.794 60 A CB 0.249 19.393 19.000 0.242 0.000 1.029 60 A HN 0.844 nan 8.150 nan 0.000 0.488 61 D N 0.832 121.235 120.400 0.005 0.000 2.419 61 D HA 0.150 4.790 4.640 0.000 0.000 0.236 61 D C 1.539 177.856 176.300 0.028 0.000 1.165 61 D CA 0.994 55.003 54.000 0.014 0.000 0.882 61 D CB 0.635 41.448 40.800 0.023 0.000 1.201 61 D HN 0.564 nan 8.370 nan 0.000 0.443 62 T N 0.596 115.172 114.554 0.037 0.000 2.685 62 T HA -0.197 4.153 4.350 0.000 0.000 0.268 62 T C 0.964 175.718 174.700 0.091 0.000 1.034 62 T CA 1.210 63.348 62.100 0.063 0.000 1.149 62 T CB -0.097 68.808 68.868 0.061 0.000 0.860 62 T HN 0.410 nan 8.240 nan 0.000 0.449 63 D N 0.948 121.399 120.400 0.085 0.000 2.378 63 D HA 0.015 4.655 4.640 0.000 0.000 0.227 63 D C 1.356 177.748 176.300 0.153 0.000 1.012 63 D CA 0.397 54.477 54.000 0.133 0.000 0.905 63 D CB -0.173 40.691 40.800 0.107 0.000 0.895 63 D HN 0.344 nan 8.370 nan 0.000 0.532 64 N N -0.372 118.319 118.700 -0.016 0.000 2.203 64 N HA 0.065 4.805 4.740 0.000 0.000 0.207 64 N C -0.462 174.563 175.510 -0.808 0.000 1.130 64 N CA -0.094 52.776 53.050 -0.301 0.000 0.861 64 N CB 1.141 39.576 38.487 -0.087 0.000 1.005 64 N HN 0.141 nan 8.380 nan 0.000 0.507 65 F N 0.607 120.121 119.950 -0.727 0.000 2.631 65 F HA 0.436 4.963 4.527 0.000 0.000 0.308 65 F C -1.479 174.228 175.800 -0.154 0.000 1.097 65 F CA -0.575 57.023 58.000 -0.670 0.000 0.952 65 F CB 1.805 40.510 39.000 -0.492 0.000 1.307 65 F HN -0.300 nan 8.300 nan 0.000 0.450 66 E N 3.791 123.412 120.200 -0.964 0.000 2.378 66 E HA 0.105 4.455 4.350 0.000 0.000 0.283 66 E C -1.382 174.711 176.600 -0.845 0.000 0.979 66 E CA -0.509 55.590 56.400 -0.502 0.000 0.795 66 E CB 1.905 31.647 29.700 0.068 0.000 1.221 66 E HN 0.788 nan 8.360 nan 0.000 0.428 67 Q N 1.191 120.757 119.800 -0.390 0.000 2.416 67 Q HA -0.315 4.025 4.340 0.000 0.000 0.319 67 Q C 0.392 176.239 176.000 -0.255 0.000 1.318 67 Q CA 1.838 57.521 55.803 -0.199 0.000 0.915 67 Q CB -2.049 26.626 28.738 -0.105 0.000 1.184 67 Q HN 1.121 nan 8.270 nan 0.000 0.444 68 G N -0.156 108.480 108.800 -0.274 0.000 2.168 68 G HA2 -0.334 3.627 3.960 0.000 0.000 0.263 68 G HA3 -0.334 3.627 3.960 0.000 0.000 0.263 68 G C -0.048 174.703 174.900 -0.249 0.000 0.977 68 G CA 0.738 45.861 45.100 0.038 0.000 0.659 68 G HN 0.514 nan 8.290 nan 0.000 0.533 69 K N -0.467 119.486 120.400 -0.745 0.000 2.182 69 K HA 0.677 4.997 4.320 0.000 0.000 0.262 69 K C -0.506 175.774 176.600 -0.532 0.000 0.957 69 K CA -0.694 55.383 56.287 -0.350 0.000 0.842 69 K CB 1.066 33.567 32.500 0.000 0.000 1.099 69 K HN 0.079 nan 8.250 nan 0.000 0.438 70 F N 2.844 122.804 119.950 0.017 0.000 2.470 70 F HA 0.570 5.097 4.527 0.000 0.000 0.329 70 F C -0.189 175.576 175.800 -0.059 0.000 1.072 70 F CA -0.658 57.258 58.000 -0.139 0.000 0.989 70 F CB 1.037 40.006 39.000 -0.051 0.000 1.193 70 F HN 0.395 nan 8.300 nan 0.000 0.481 71 F N -0.013 120.050 119.950 0.187 0.000 2.688 71 F HA 0.612 5.140 4.527 0.000 0.000 0.308 71 F C -1.871 173.940 175.800 0.018 0.000 1.117 71 F CA -1.552 56.445 58.000 -0.004 0.000 0.976 71 F CB 0.224 39.029 39.000 -0.324 0.000 1.291 71 F HN 0.128 nan 8.300 nan 0.000 0.439 72 L N 2.853 124.198 121.223 0.202 0.000 2.439 72 L HA 0.470 4.810 4.340 0.000 0.000 0.269 72 L C -0.271 176.809 176.870 0.350 0.000 1.179 72 L CA 0.016 54.979 54.840 0.206 0.000 0.828 72 L CB 0.729 42.891 42.059 0.171 0.000 1.106 72 L HN 0.672 nan 8.230 nan 0.000 0.467 73 I N 0.889 121.637 120.570 0.297 0.000 2.569 73 I HA 0.414 4.584 4.170 0.000 0.000 0.296 73 I C 0.151 176.282 176.117 0.024 0.000 1.028 73 I CA -0.202 61.240 61.300 0.236 0.000 1.082 73 I CB 1.889 40.017 38.000 0.213 0.000 1.264 73 I HN 0.727 nan 8.210 nan 0.000 0.429 74 S N 3.954 119.532 115.700 -0.203 0.000 2.596 74 S HA 0.120 4.590 4.470 0.000 0.000 0.260 74 S C 0.679 175.117 174.600 -0.269 0.000 1.336 74 S CA -0.217 57.631 58.200 -0.585 0.000 0.993 74 S CB 0.467 63.310 63.200 -0.596 0.000 0.923 74 S HN 0.633 nan 8.310 nan 0.000 0.567 75 D N 1.126 121.370 120.400 -0.261 0.000 2.182 75 D HA -0.147 4.493 4.640 0.000 0.000 0.201 75 D C 1.682 177.925 176.300 -0.094 0.000 0.986 75 D CA 1.762 55.680 54.000 -0.137 0.000 0.847 75 D CB -0.611 40.119 40.800 -0.117 0.000 0.942 75 D HN 0.904 nan 8.370 nan 0.000 0.467 76 N N -0.264 118.373 118.700 -0.105 0.000 2.449 76 N HA -0.084 4.656 4.740 0.000 0.000 0.191 76 N C 0.369 175.850 175.510 -0.049 0.000 1.161 76 N CA 0.150 53.160 53.050 -0.066 0.000 0.863 76 N CB -0.059 38.391 38.487 -0.061 0.000 0.980 76 N HN 0.041 nan 8.380 nan 0.000 0.458 77 N N -0.254 118.415 118.700 -0.051 0.000 2.850 77 N HA -0.206 4.534 4.740 0.000 0.000 0.249 77 N C 0.545 176.041 175.510 -0.023 0.000 1.060 77 N CA 0.357 53.397 53.050 -0.017 0.000 0.825 77 N CB -0.504 37.984 38.487 0.003 0.000 1.132 77 N HN 0.514 nan 8.380 nan 0.000 0.564 78 R N -0.096 120.376 120.500 -0.047 0.000 2.164 78 R HA 0.130 4.470 4.340 0.000 0.000 0.198 78 R C -0.517 175.745 176.300 -0.064 0.000 1.028 78 R CA 0.383 56.453 56.100 -0.050 0.000 1.083 78 R CB 0.303 30.578 30.300 -0.042 0.000 1.026 78 R HN 0.155 nan 8.270 nan 0.000 0.514 79 D N 1.434 121.810 120.400 -0.039 0.000 2.193 79 D HA 0.201 4.841 4.640 0.000 0.000 0.244 79 D C -0.749 175.591 176.300 0.067 0.000 1.064 79 D CA -0.034 53.978 54.000 0.021 0.000 0.845 79 D CB 1.995 42.870 40.800 0.124 0.000 1.148 79 D HN -0.060 nan 8.370 nan 0.000 0.464 80 K N 0.980 121.310 120.400 -0.118 0.000 2.156 80 K HA 0.534 4.854 4.320 0.000 0.000 0.254 80 K C -0.759 175.682 176.600 -0.266 0.000 0.950 80 K CA -0.984 55.113 56.287 -0.316 0.000 0.849 80 K CB 1.985 33.862 32.500 -1.039 0.000 1.100 80 K HN 0.109 nan 8.250 nan 0.000 0.434 81 L N 3.458 124.565 121.223 -0.193 0.000 2.366 81 L HA 0.333 4.674 4.340 0.000 0.000 0.266 81 L C -1.527 175.303 176.870 -0.066 0.000 1.010 81 L CA -0.427 54.297 54.840 -0.193 0.000 0.879 81 L CB 0.207 42.083 42.059 -0.305 0.000 1.228 81 L HN 0.476 nan 8.230 nan 0.000 0.439 82 Y N 4.004 124.355 120.300 0.084 0.000 2.610 82 Y HA 0.411 4.961 4.550 0.000 0.000 0.332 82 Y C 0.762 176.723 175.900 0.102 0.000 1.201 82 Y CA 0.395 58.585 58.100 0.150 0.000 1.465 82 Y CB 0.731 39.246 38.460 0.091 0.000 1.283 82 Y HN 0.497 nan 8.280 nan 0.000 0.563 83 V N 0.421 120.499 119.914 0.274 0.000 3.040 83 V HA 0.592 4.712 4.120 0.000 0.000 0.312 83 V C -0.859 175.320 176.094 0.142 0.000 1.115 83 V CA -1.283 61.108 62.300 0.152 0.000 0.998 83 V CB 2.260 34.115 31.823 0.053 0.000 1.042 83 V HN 0.667 nan 8.190 nan 0.000 0.433 84 N N 1.838 120.600 118.700 0.104 0.000 2.443 84 N HA 0.645 5.385 4.740 0.000 0.000 0.295 84 N C -1.043 174.450 175.510 -0.028 0.000 1.076 84 N CA -0.299 52.789 53.050 0.065 0.000 0.919 84 N CB 2.135 40.674 38.487 0.087 0.000 1.176 84 N HN 0.751 nan 8.380 nan 0.000 0.487 85 I N 1.778 122.200 120.570 -0.247 0.000 2.382 85 I HA 0.369 4.539 4.170 0.000 0.000 0.286 85 I C 0.139 175.962 176.117 -0.489 0.000 1.002 85 I CA -0.521 60.457 61.300 -0.536 0.000 1.135 85 I CB 1.454 38.772 38.000 -1.136 0.000 1.288 85 I HN 0.215 nan 8.210 nan 0.000 0.448 86 R N 8.705 129.083 120.500 -0.203 0.000 2.533 86 R HA 0.482 4.822 4.340 0.000 0.000 0.288 86 R C -2.860 173.432 176.300 -0.012 0.000 1.039 86 R CA -1.495 54.575 56.100 -0.051 0.000 0.909 86 R CB 2.683 33.021 30.300 0.063 0.000 1.195 86 R HN 0.231 nan 8.270 nan 0.000 0.438 87 P HA 0.019 nan 4.420 nan 0.000 0.272 87 P C 0.362 177.770 177.300 0.180 0.000 1.223 87 P CA -0.039 63.117 63.100 0.093 0.000 0.784 87 P CB 1.286 33.021 31.700 0.059 0.000 0.923 88 T N -2.652 112.038 114.554 0.226 0.000 3.113 88 T HA -0.064 4.286 4.350 0.000 0.000 0.256 88 T C 0.813 175.615 174.700 0.170 0.000 1.131 88 T CA 0.677 62.877 62.100 0.167 0.000 1.074 88 T CB -0.694 68.250 68.868 0.127 0.000 0.944 88 T HN 0.411 nan 8.240 nan 0.000 0.516 89 D N 0.644 121.198 120.400 0.256 0.000 2.340 89 D HA 0.058 4.698 4.640 0.000 0.000 0.217 89 D C 0.714 177.140 176.300 0.210 0.000 1.081 89 D CA -0.370 53.774 54.000 0.240 0.000 0.842 89 D CB -1.213 39.786 40.800 0.331 0.000 0.934 89 D HN 0.504 nan 8.370 nan 0.000 0.511 90 N N 0.027 118.840 118.700 0.188 0.000 2.714 90 N HA -0.209 4.531 4.740 0.000 0.000 0.250 90 N C -0.561 175.043 175.510 0.158 0.000 1.117 90 N CA 0.548 53.684 53.050 0.143 0.000 0.719 90 N CB -0.825 37.719 38.487 0.096 0.000 1.081 90 N HN 0.470 nan 8.380 nan 0.000 0.557 91 S N -0.475 115.360 115.700 0.226 0.000 2.589 91 S HA 0.550 5.020 4.470 0.000 0.000 0.265 91 S C 0.438 175.154 174.600 0.195 0.000 1.342 91 S CA -0.158 58.147 58.200 0.175 0.000 1.005 91 S CB 1.831 65.133 63.200 0.169 0.000 0.909 91 S HN 0.414 nan 8.310 nan 0.000 0.555 92 A N 1.080 123.907 122.820 0.013 0.000 2.301 92 A HA 0.635 4.955 4.320 0.000 0.000 0.298 92 A C -0.952 176.501 177.584 -0.218 0.000 1.185 92 A CA -0.743 51.280 52.037 -0.023 0.000 0.830 92 A CB -0.137 18.809 19.000 -0.090 0.000 1.112 92 A HN 0.762 nan 8.150 nan 0.000 0.508 93 W N -0.088 120.969 121.300 -0.404 0.000 3.029 93 W HA 0.653 5.314 4.660 0.000 0.000 0.339 93 W C -0.265 175.844 176.519 -0.685 0.000 1.198 93 W CA -0.133 56.782 57.345 -0.716 0.000 1.148 93 W CB 1.902 30.612 29.460 -1.250 0.000 1.451 93 W HN 0.579 nan 8.180 nan 0.000 0.564 94 T N 0.948 115.046 114.554 -0.759 0.000 2.876 94 T HA 0.588 4.938 4.350 0.000 0.000 0.289 94 T C -0.748 173.551 174.700 -0.668 0.000 1.014 94 T CA -0.619 61.039 62.100 -0.738 0.000 0.986 94 T CB 1.638 69.864 68.868 -1.069 0.000 1.021 94 T HN 0.175 nan 8.240 nan 0.000 0.458 95 T N 2.722 117.156 114.554 -0.200 0.000 2.795 95 T HA 0.535 4.885 4.350 0.000 0.000 0.282 95 T C -0.896 173.789 174.700 -0.025 0.000 0.980 95 T CA -0.570 61.567 62.100 0.061 0.000 1.012 95 T CB 0.873 69.933 68.868 0.322 0.000 0.936 95 T HN 0.534 nan 8.240 nan 0.000 0.457 96 D N 2.954 123.343 120.400 -0.018 0.000 2.375 96 D HA 0.177 4.817 4.640 0.000 0.000 0.241 96 D C -0.144 176.104 176.300 -0.087 0.000 1.361 96 D CA -0.450 53.565 54.000 0.025 0.000 0.995 96 D CB 0.361 41.238 40.800 0.129 0.000 1.312 96 D HN 0.498 nan 8.370 nan 0.000 0.576 97 N N 2.990 121.565 118.700 -0.208 0.000 2.688 97 N HA -0.219 4.521 4.740 0.000 0.000 0.258 97 N C 0.933 175.869 175.510 -0.956 0.000 1.016 97 N CA 2.123 54.913 53.050 -0.433 0.000 0.747 97 N CB -1.017 37.438 38.487 -0.054 0.000 0.895 97 N HN 0.862 nan 8.380 nan 0.000 0.543 98 G N -2.407 105.131 108.800 -2.103 0.000 2.179 98 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 98 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 98 G C 0.026 174.754 174.900 -0.286 0.000 0.977 98 G CA 0.302 44.582 45.100 -1.366 0.000 0.641 98 G HN 0.768 nan 8.290 nan 0.000 0.533 99 V N 0.804 120.627 119.914 -0.152 0.000 2.435 99 V HA 0.680 4.801 4.120 0.000 0.000 0.290 99 V C -0.387 175.881 176.094 0.290 0.000 1.030 99 V CA -0.759 61.590 62.300 0.081 0.000 0.881 99 V CB 1.636 33.578 31.823 0.198 0.000 0.983 99 V HN 0.340 nan 8.190 nan 0.000 0.445 100 F N 7.859 127.898 119.950 0.149 0.000 2.347 100 F HA 0.663 5.190 4.527 0.000 0.000 0.366 100 F C -0.484 175.513 175.800 0.327 0.000 1.107 100 F CA -1.011 57.069 58.000 0.133 0.000 1.058 100 F CB 0.606 39.565 39.000 -0.070 0.000 1.236 100 F HN 0.563 nan 8.300 nan 0.000 0.456 101 Y N 3.038 123.250 120.300 -0.147 0.000 2.524 101 Y HA 0.589 5.139 4.550 0.000 0.000 0.344 101 Y C -0.819 174.711 175.900 -0.617 0.000 1.012 101 Y CA -1.616 56.348 58.100 -0.227 0.000 1.068 101 Y CB 0.964 39.208 38.460 -0.360 0.000 1.249 101 Y HN 0.458 nan 8.280 nan 0.000 0.468 102 K N 2.073 121.950 120.400 -0.871 0.000 2.249 102 K HA 0.204 4.524 4.320 0.000 0.000 0.280 102 K C 0.251 176.443 176.600 -0.680 0.000 1.033 102 K CA -0.143 55.231 56.287 -1.523 0.000 0.946 102 K CB 0.534 31.954 32.500 -1.800 0.000 1.005 102 K HN 1.018 nan 8.250 nan 0.000 0.469 103 N N 1.447 119.762 118.700 -0.641 0.000 2.381 103 N HA -0.144 4.596 4.740 0.000 0.000 0.182 103 N C -0.262 175.121 175.510 -0.211 0.000 1.025 103 N CA 0.603 53.464 53.050 -0.316 0.000 0.888 103 N CB 0.151 38.476 38.487 -0.269 0.000 0.965 103 N HN 0.492 nan 8.380 nan 0.000 0.438 104 D N 0.083 120.316 120.400 -0.278 0.000 2.299 104 D HA 0.204 4.844 4.640 0.000 0.000 0.243 104 D C -0.319 175.887 176.300 -0.156 0.000 0.982 104 D CA -0.706 53.191 54.000 -0.173 0.000 0.924 104 D CB 1.835 42.544 40.800 -0.153 0.000 1.238 104 D HN -0.153 nan 8.370 nan 0.000 0.484 105 V N -0.583 119.281 119.914 -0.084 0.000 3.133 105 V HA 0.935 5.055 4.120 0.000 0.000 0.305 105 V C 0.658 176.725 176.094 -0.046 0.000 1.084 105 V CA 0.115 62.379 62.300 -0.059 0.000 1.089 105 V CB 0.490 32.289 31.823 -0.039 0.000 1.073 105 V HN 0.851 nan 8.190 nan 0.000 0.477 106 G N 1.178 109.966 108.800 -0.019 0.000 2.348 106 G HA2 0.142 4.103 3.960 0.000 0.000 0.606 106 G HA3 0.142 4.103 3.960 0.000 0.000 0.606 106 G C -0.548 174.397 174.900 0.075 0.000 1.466 106 G CA -0.350 44.765 45.100 0.024 0.000 0.950 106 G HN 1.161 nan 8.290 nan 0.000 0.657 107 S N 0.751 116.504 115.700 0.089 0.000 4.139 107 S HA 0.250 4.720 4.470 0.000 0.000 0.215 107 S C 0.062 174.780 174.600 0.195 0.000 1.390 107 S CA -0.259 58.013 58.200 0.120 0.000 0.885 107 S CB -0.306 62.934 63.200 0.067 0.000 1.560 107 S HN 0.579 nan 8.310 nan 0.000 0.449 108 W N 2.698 124.025 121.300 0.045 0.000 2.210 108 W HA 0.467 5.127 4.660 0.000 0.000 0.330 108 W C 0.469 177.051 176.519 0.106 0.000 1.334 108 W CA -0.138 57.255 57.345 0.080 0.000 1.227 108 W CB 0.393 29.922 29.460 0.115 0.000 1.178 108 W HN 0.428 nan 8.180 nan 0.000 0.560 109 G N 3.048 111.587 108.800 -0.434 0.000 2.470 109 G HA2 0.690 4.650 3.960 0.000 0.000 0.320 109 G HA3 0.690 4.650 3.960 0.000 0.000 0.320 109 G C -0.755 173.390 174.900 -1.257 0.000 1.245 109 G CA -0.095 44.654 45.100 -0.586 0.000 0.935 109 G HN 0.984 nan 8.290 nan 0.000 0.476 110 G N -0.060 107.988 108.800 -1.253 0.000 2.490 110 G HA2 0.534 4.494 3.960 0.000 0.000 0.308 110 G HA3 0.534 4.494 3.960 0.000 0.000 0.308 110 G C -1.754 172.850 174.900 -0.492 0.000 1.286 110 G CA -0.744 43.652 45.100 -1.172 0.000 0.825 110 G HN 0.731 nan 8.290 nan 0.000 0.479 111 I N 0.736 121.210 120.570 -0.159 0.000 2.466 111 I HA 0.408 4.578 4.170 0.000 0.000 0.289 111 I C -0.849 175.346 176.117 0.131 0.000 1.026 111 I CA -0.807 60.491 61.300 -0.002 0.000 1.078 111 I CB 2.131 40.125 38.000 -0.010 0.000 1.249 111 I HN 0.146 nan 8.210 nan 0.000 0.429 112 I N 4.752 125.368 120.570 0.077 0.000 2.321 112 I HA 0.392 4.562 4.170 0.000 0.000 0.291 112 I C 0.723 176.781 176.117 -0.097 0.000 0.998 112 I CA -0.175 61.121 61.300 -0.007 0.000 1.227 112 I CB 1.207 39.155 38.000 -0.086 0.000 1.368 112 I HN 0.620 nan 8.210 nan 0.000 0.466 113 G N 7.133 115.879 108.800 -0.091 0.000 2.377 113 G HA2 0.603 4.563 3.960 0.000 0.000 0.299 113 G HA3 0.603 4.563 3.960 0.000 0.000 0.299 113 G C -0.475 174.082 174.900 -0.572 0.000 1.150 113 G CA -0.349 44.548 45.100 -0.338 0.000 0.847 113 G HN 0.373 nan 8.290 nan 0.000 0.501 114 I N 1.739 121.845 120.570 -0.774 0.000 2.362 114 I HA 0.376 4.546 4.170 0.000 0.000 0.289 114 I C -1.055 174.643 176.117 -0.697 0.000 0.994 114 I CA -1.090 59.880 61.300 -0.550 0.000 1.158 114 I CB 0.905 38.706 38.000 -0.331 0.000 1.315 114 I HN 0.377 nan 8.210 nan 0.000 0.451 115 Y N 4.026 124.279 120.300 -0.078 0.000 2.499 115 Y HA 0.443 4.993 4.550 0.000 0.000 0.347 115 Y C 0.301 176.185 175.900 -0.026 0.000 0.987 115 Y CA -1.196 56.876 58.100 -0.047 0.000 1.044 115 Y CB 1.632 40.066 38.460 -0.043 0.000 1.245 115 Y HN 0.169 nan 8.280 nan 0.000 0.461 116 V N 2.271 122.263 119.914 0.130 0.000 2.540 116 V HA -0.071 4.049 4.120 0.000 0.000 0.297 116 V C -0.130 176.025 176.094 0.101 0.000 1.024 116 V CA 0.398 62.748 62.300 0.084 0.000 1.105 116 V CB 0.339 32.191 31.823 0.047 0.000 0.938 116 V HN 0.685 nan 8.190 nan 0.000 0.482 117 D N 4.424 124.890 120.400 0.110 0.000 2.467 117 D HA 0.517 5.157 4.640 0.000 0.000 0.220 117 D C 0.258 176.595 176.300 0.062 0.000 1.103 117 D CA 0.902 54.956 54.000 0.089 0.000 0.886 117 D CB 0.419 41.287 40.800 0.113 0.000 1.025 117 D HN 1.016 nan 8.370 nan 0.000 0.514 118 G N 3.418 112.237 108.800 0.032 0.000 3.190 118 G HA2 -0.017 3.944 3.960 0.000 0.000 0.686 118 G HA3 -0.017 3.944 3.960 0.000 0.000 0.686 118 G C -0.293 174.618 174.900 0.019 0.000 1.033 118 G CA -0.458 44.649 45.100 0.013 0.000 0.797 118 G HN 0.741 nan 8.290 nan 0.000 0.567 119 Q N 0.819 120.623 119.800 0.008 0.000 2.269 119 Q HA 0.398 4.738 4.340 0.000 0.000 0.300 119 Q C 0.428 176.432 176.000 0.006 0.000 1.070 119 Q CA 0.966 56.772 55.803 0.005 0.000 0.957 119 Q CB 0.698 29.435 28.738 -0.001 0.000 1.131 119 Q HN 0.676 nan 8.270 nan 0.000 0.377 120 Q N 1.991 121.793 119.800 0.002 0.000 2.217 120 Q HA 0.091 4.431 4.340 0.000 0.000 0.340 120 Q C 0.032 176.021 176.000 -0.019 0.000 0.893 120 Q CA 0.309 56.112 55.803 -0.000 0.000 1.142 120 Q CB 0.730 29.472 28.738 0.006 0.000 1.288 120 Q HN 0.983 nan 8.270 nan 0.000 0.426 121 T N -3.227 111.319 114.554 -0.014 0.000 3.202 121 T HA -0.107 4.243 4.350 0.000 0.000 0.267 121 T C 0.713 175.405 174.700 -0.013 0.000 1.183 121 T CA 1.173 63.263 62.100 -0.015 0.000 1.055 121 T CB -0.288 68.574 68.868 -0.010 0.000 0.898 121 T HN 0.285 nan 8.240 nan 0.000 0.555 122 N N -0.228 118.465 118.700 -0.012 0.000 2.177 122 N HA 0.127 4.867 4.740 0.000 0.000 0.218 122 N C -0.552 174.954 175.510 -0.007 0.000 1.182 122 N CA -0.283 52.763 53.050 -0.006 0.000 0.882 122 N CB 0.684 39.170 38.487 -0.001 0.000 1.052 122 N HN 0.214 nan 8.380 nan 0.000 0.519 123 T N 3.212 117.749 114.554 -0.028 0.000 2.928 123 T HA 0.073 4.423 4.350 0.000 0.000 0.305 123 T C -2.354 172.354 174.700 0.014 0.000 1.035 123 T CA -0.575 61.502 62.100 -0.039 0.000 1.145 123 T CB 0.711 69.483 68.868 -0.160 0.000 0.963 123 T HN 0.052 nan 8.240 nan 0.000 0.545 124 P HA 0.278 nan 4.420 nan 0.000 0.275 124 P C -2.670 174.730 177.300 0.167 0.000 1.227 124 P CA -1.893 61.268 63.100 0.101 0.000 0.781 124 P CB -0.269 31.490 31.700 0.098 0.000 0.906 125 P HA 0.289 nan 4.420 nan 0.000 0.266 125 P C 0.368 177.751 177.300 0.138 0.000 1.195 125 P CA 0.899 64.073 63.100 0.124 0.000 0.768 125 P CB 0.187 31.924 31.700 0.063 0.000 0.838 126 G N 1.693 110.593 108.800 0.167 0.000 2.324 126 G HA2 0.126 4.086 3.960 0.000 0.000 0.293 126 G HA3 0.126 4.086 3.960 0.000 0.000 0.293 126 G C -1.876 173.023 174.900 -0.001 0.000 1.297 126 G CA -0.736 44.368 45.100 0.006 0.000 0.853 126 G HN 0.400 nan 8.290 nan 0.000 0.535 127 N N 0.030 118.616 118.700 -0.190 0.000 2.408 127 N HA 0.572 5.313 4.740 0.000 0.000 0.280 127 N C -1.531 173.793 175.510 -0.310 0.000 1.002 127 N CA -0.074 52.912 53.050 -0.107 0.000 0.907 127 N CB 1.738 40.181 38.487 -0.072 0.000 1.161 127 N HN 0.411 nan 8.380 nan 0.000 0.488 128 Y N 0.087 120.385 120.300 -0.004 0.000 2.468 128 Y HA 0.447 4.997 4.550 0.000 0.000 0.342 128 Y C 0.392 176.292 175.900 0.001 0.000 1.021 128 Y CA -0.445 57.655 58.100 0.001 0.000 1.079 128 Y CB 2.256 40.715 38.460 -0.002 0.000 1.226 128 Y HN 0.264 nan 8.280 nan 0.000 0.460 129 T N 3.758 118.389 114.554 0.129 0.000 2.933 129 T HA 0.522 4.872 4.350 0.000 0.000 0.305 129 T C -1.937 172.804 174.700 0.067 0.000 1.092 129 T CA -0.607 61.535 62.100 0.070 0.000 1.008 129 T CB 1.671 70.556 68.868 0.030 0.000 1.102 129 T HN 0.399 nan 8.240 nan 0.000 0.469 130 L N 2.447 123.689 121.223 0.030 0.000 2.406 130 L HA 0.751 5.091 4.340 0.000 0.000 0.272 130 L C -0.868 175.993 176.870 -0.016 0.000 0.980 130 L CA 0.044 54.886 54.840 0.003 0.000 0.831 130 L CB 1.942 43.984 42.059 -0.029 0.000 1.253 130 L HN 0.665 nan 8.230 nan 0.000 0.406 131 T N 6.385 120.932 114.554 -0.011 0.000 2.792 131 T HA 0.669 5.019 4.350 0.000 0.000 0.280 131 T C -0.571 174.118 174.700 -0.019 0.000 0.990 131 T CA -0.266 61.829 62.100 -0.008 0.000 0.960 131 T CB 0.915 69.788 68.868 0.008 0.000 0.939 131 T HN 0.464 nan 8.240 nan 0.000 0.439 132 L N 2.762 123.973 121.223 -0.020 0.000 2.362 132 L HA 0.608 4.948 4.340 0.000 0.000 0.275 132 L C 0.015 176.904 176.870 0.032 0.000 0.998 132 L CA -0.799 54.028 54.840 -0.022 0.000 0.820 132 L CB 2.210 44.235 42.059 -0.056 0.000 1.270 132 L HN 0.544 nan 8.230 nan 0.000 0.415 133 T N 1.279 115.865 114.554 0.054 0.000 2.807 133 T HA 0.484 4.834 4.350 0.000 0.000 0.279 133 T C 0.281 175.150 174.700 0.282 0.000 0.993 133 T CA -0.543 61.644 62.100 0.147 0.000 0.970 133 T CB 1.765 70.733 68.868 0.166 0.000 0.950 133 T HN 0.716 nan 8.240 nan 0.000 0.441 134 G N 0.981 109.951 108.800 0.284 0.000 2.467 134 G HA2 0.620 4.580 3.960 0.000 0.000 0.257 134 G HA3 0.620 4.580 3.960 0.000 0.000 0.257 134 G C 0.184 175.319 174.900 0.391 0.000 1.227 134 G CA 0.082 45.389 45.100 0.345 0.000 0.835 134 G HN 1.024 nan 8.290 nan 0.000 0.556 135 G N -0.265 108.760 108.800 0.375 0.000 2.364 135 G HA2 0.597 4.557 3.960 0.000 0.000 0.286 135 G HA3 0.597 4.557 3.960 0.000 0.000 0.286 135 G C -1.481 173.502 174.900 0.139 0.000 1.241 135 G CA -0.152 44.939 45.100 -0.015 0.000 0.887 135 G HN 1.361 nan 8.290 nan 0.000 0.484 136 Y N -2.207 117.970 120.300 -0.205 0.000 2.609 136 Y HA 0.812 5.362 4.550 0.000 0.000 0.342 136 Y C -0.970 174.957 175.900 0.045 0.000 1.058 136 Y CA -2.142 55.964 58.100 0.010 0.000 1.055 136 Y CB 1.815 40.264 38.460 -0.019 0.000 1.292 136 Y HN 0.716 nan 8.280 nan 0.000 0.476 137 W N 2.788 124.164 121.300 0.125 0.000 2.433 137 W HA 0.779 5.439 4.660 0.000 0.000 0.315 137 W C -1.437 175.076 176.519 -0.012 0.000 1.087 137 W CA -0.575 56.731 57.345 -0.064 0.000 1.205 137 W CB 1.671 30.927 29.460 -0.339 0.000 1.288 137 W HN 1.012 nan 8.180 nan 0.000 0.504 138 A N 0.000 122.521 122.820 -0.498 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.855 52.037 -0.303 0.000 0.836 138 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486