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 3mrz_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 I N 3.646 124.293 120.570 0.129 0.000 2.359 2 I HA 0.511 4.681 4.170 -0.000 0.000 0.294 2 I C 0.083 176.268 176.117 0.113 0.000 0.987 2 I CA 0.238 61.598 61.300 0.101 0.000 1.225 2 I CB 1.687 39.719 38.000 0.054 0.000 1.366 2 I HN 0.693 nan 8.210 nan 0.000 0.466 3 Q N 6.621 126.471 119.800 0.082 0.000 2.615 3 Q HA 0.611 4.951 4.340 -0.000 0.000 0.298 3 Q C -2.570 173.441 176.000 0.017 0.000 1.023 3 Q CA -1.722 54.100 55.803 0.033 0.000 0.768 3 Q CB 1.494 30.247 28.738 0.026 0.000 1.500 3 Q HN 0.141 nan 8.270 nan 0.000 0.441 4 P HA -0.305 nan 4.420 nan 0.000 0.218 4 P C 0.953 178.265 177.300 0.020 0.000 1.132 4 P CA 1.809 64.906 63.100 -0.004 0.000 0.968 4 P CB 0.108 31.800 31.700 -0.013 0.000 0.783 5 Q N -1.494 118.330 119.800 0.040 0.000 2.444 5 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 5 Q C -0.062 176.018 176.000 0.135 0.000 0.948 5 Q CA 0.350 56.200 55.803 0.078 0.000 0.946 5 Q CB -1.070 27.710 28.738 0.070 0.000 1.027 5 Q HN 0.206 nan 8.270 nan 0.000 0.513 6 T N 1.305 115.921 114.554 0.103 0.000 2.871 6 T HA -0.048 4.302 4.350 -0.000 0.000 0.296 6 T C -0.475 174.329 174.700 0.174 0.000 0.998 6 T CA 0.219 62.397 62.100 0.130 0.000 1.162 6 T CB 0.050 68.968 68.868 0.084 0.000 0.947 6 T HN 0.054 nan 8.240 nan 0.000 0.536 7 Y N 3.099 123.398 120.300 -0.001 0.000 2.319 7 Y HA 0.372 4.922 4.550 0.000 0.000 0.328 7 Y C 0.127 176.019 175.900 -0.013 0.000 1.133 7 Y CA -0.991 57.105 58.100 -0.007 0.000 1.265 7 Y CB 0.616 39.074 38.460 -0.004 0.000 1.218 7 Y HN 0.304 nan 8.280 nan 0.000 0.508 8 L N 3.205 124.432 121.223 0.007 0.000 2.362 8 L HA 0.389 4.729 4.340 -0.000 0.000 0.271 8 L C -0.076 176.776 176.870 -0.029 0.000 1.002 8 L CA -1.256 53.575 54.840 -0.013 0.000 0.818 8 L CB 1.626 43.651 42.059 -0.057 0.000 1.298 8 L HN 0.560 nan 8.230 nan 0.000 0.420 9 E N 0.609 120.793 120.200 -0.026 0.000 2.374 9 E HA 0.405 4.755 4.350 -0.000 0.000 0.260 9 E C -0.944 175.602 176.600 -0.090 0.000 1.101 9 E CA -0.211 56.166 56.400 -0.038 0.000 0.907 9 E CB 1.362 31.044 29.700 -0.030 0.000 1.014 9 E HN 0.287 nan 8.360 nan 0.000 0.427 10 V N 3.373 123.229 119.914 -0.097 0.000 2.370 10 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 10 V C 0.719 176.659 176.094 -0.257 0.000 1.023 10 V CA 0.161 62.371 62.300 -0.151 0.000 0.857 10 V CB 1.092 32.846 31.823 -0.114 0.000 0.985 10 V HN 0.874 nan 8.190 nan 0.000 0.443 11 A N 3.763 126.382 122.820 -0.335 0.000 1.984 11 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 11 A C 0.907 177.978 177.584 -0.855 0.000 1.173 11 A CA 0.746 52.462 52.037 -0.535 0.000 0.673 11 A CB -0.213 18.562 19.000 -0.376 0.000 0.830 11 A HN 0.892 nan 8.150 nan 0.000 0.453 12 D N -0.559 119.536 120.400 -0.509 0.000 2.478 12 D HA 0.215 4.855 4.640 -0.000 0.000 0.269 12 D C 0.095 176.258 176.300 -0.229 0.000 1.232 12 D CA -0.214 53.561 54.000 -0.374 0.000 1.059 12 D CB 0.029 40.720 40.800 -0.183 0.000 1.104 12 D HN 0.171 nan 8.370 nan 0.000 0.566 13 N N -1.965 116.733 118.700 -0.004 0.000 2.327 13 N HA 0.026 4.766 4.740 -0.000 0.000 0.231 13 N C 0.212 175.749 175.510 0.046 0.000 1.130 13 N CA -0.362 52.761 53.050 0.121 0.000 0.845 13 N CB -0.194 38.407 38.487 0.189 0.000 1.073 13 N HN 0.320 nan 8.380 nan 0.000 0.496 14 T N -0.788 113.763 114.554 -0.005 0.000 3.139 14 T HA 0.095 4.445 4.350 -0.000 0.000 0.267 14 T C 1.519 176.219 174.700 -0.001 0.000 1.164 14 T CA 1.124 63.217 62.100 -0.011 0.000 1.075 14 T CB -0.461 68.385 68.868 -0.037 0.000 0.904 14 T HN 0.640 nan 8.240 nan 0.000 0.540 15 G N 0.972 109.782 108.800 0.016 0.000 2.299 15 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.237 15 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.237 15 G C 0.377 175.282 174.900 0.009 0.000 1.027 15 G CA -0.093 45.018 45.100 0.019 0.000 0.619 15 G HN 0.940 nan 8.290 nan 0.000 0.513 16 A N -0.008 122.806 122.820 -0.010 0.000 2.386 16 A HA 0.746 5.066 4.320 -0.000 0.000 0.248 16 A C 1.369 178.943 177.584 -0.016 0.000 1.082 16 A CA 0.912 52.936 52.037 -0.023 0.000 0.789 16 A CB 0.444 19.416 19.000 -0.046 0.000 1.025 16 A HN 0.286 nan 8.150 nan 0.000 0.490 17 R N 0.033 120.525 120.500 -0.014 0.000 2.243 17 R HA 0.232 4.572 4.340 -0.000 0.000 0.193 17 R C -0.260 176.032 176.300 -0.014 0.000 0.933 17 R CA 0.930 57.031 56.100 0.001 0.000 1.105 17 R CB 0.118 30.433 30.300 0.025 0.000 1.169 17 R HN 0.766 nan 8.270 nan 0.000 0.599 18 K N 1.246 121.627 120.400 -0.031 0.000 2.498 18 K HA 0.420 4.740 4.320 -0.000 0.000 0.254 18 K C -0.918 175.580 176.600 -0.170 0.000 0.933 18 K CA -0.641 55.608 56.287 -0.064 0.000 0.806 18 K CB 2.728 35.243 32.500 0.024 0.000 1.301 18 K HN -0.059 nan 8.250 nan 0.000 0.432 19 I N 0.409 120.835 120.570 -0.241 0.000 2.548 19 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 19 I C -0.789 175.085 176.117 -0.404 0.000 1.103 19 I CA -0.907 60.214 61.300 -0.298 0.000 1.049 19 I CB 1.574 39.469 38.000 -0.175 0.000 1.232 19 I HN 0.771 nan 8.210 nan 0.000 0.429 20 M N 6.498 125.758 119.600 -0.567 0.000 2.228 20 M HA 0.247 4.727 4.480 -0.000 0.000 0.351 20 M C 0.253 176.448 176.300 -0.174 0.000 1.233 20 M CA 0.110 55.161 55.300 -0.414 0.000 1.129 20 M CB 0.873 33.262 32.600 -0.352 0.000 1.604 20 M HN 0.975 nan 8.290 nan 0.000 0.457 21 C N 5.813 125.060 119.300 -0.088 0.000 2.741 21 C HA 0.099 4.559 4.460 -0.000 0.000 0.403 21 C C 1.421 176.386 174.990 -0.042 0.000 1.282 21 C CA -0.413 58.573 59.018 -0.053 0.000 2.053 21 C CB -0.225 27.502 27.740 -0.021 0.000 2.731 21 C HN 0.958 nan 8.230 nan 0.000 0.680 22 I N 1.440 121.988 120.570 -0.036 0.000 4.197 22 I HA 0.315 4.485 4.170 -0.000 0.000 0.307 22 I C 0.564 176.668 176.117 -0.022 0.000 1.236 22 I CA 0.632 61.916 61.300 -0.028 0.000 1.321 22 I CB -0.518 37.464 38.000 -0.031 0.000 1.309 22 I HN 0.732 nan 8.210 nan 0.000 0.450 23 R N -0.012 120.474 120.500 -0.023 0.000 2.644 23 R HA 0.341 4.681 4.340 -0.000 0.000 0.257 23 R C -1.850 174.439 176.300 -0.019 0.000 1.082 23 R CA -0.340 55.747 56.100 -0.022 0.000 0.927 23 R CB 1.281 31.569 30.300 -0.020 0.000 1.258 23 R HN -0.194 nan 8.270 nan 0.000 0.459 24 V N 5.961 125.864 119.914 -0.018 0.000 2.432 24 V HA 0.424 4.544 4.120 -0.000 0.000 0.271 24 V C -0.292 175.799 176.094 -0.004 0.000 1.046 24 V CA -0.545 61.750 62.300 -0.009 0.000 0.945 24 V CB 0.780 32.600 31.823 -0.005 0.000 0.992 24 V HN 0.763 nan 8.190 nan 0.000 0.471 25 L N 8.244 129.469 121.223 0.002 0.000 2.325 25 L HA 0.442 4.782 4.340 -0.000 0.000 0.284 25 L C 0.238 177.119 176.870 0.018 0.000 1.089 25 L CA 0.419 55.264 54.840 0.009 0.000 0.836 25 L CB 0.162 42.228 42.059 0.013 0.000 1.184 25 L HN 0.966 nan 8.230 nan 0.000 0.444 26 K N 1.938 122.346 120.400 0.015 0.000 1.617 26 K HA 0.293 4.613 4.320 -0.000 0.000 0.274 26 K C 0.162 176.770 176.600 0.013 0.000 0.689 26 K CA -0.174 56.125 56.287 0.020 0.000 0.367 26 K CB 0.025 32.540 32.500 0.025 0.000 2.461 26 K HN 0.545 nan 8.250 nan 0.000 0.857 27 G N 0.618 109.426 108.800 0.013 0.000 2.750 27 G HA2 0.019 3.979 3.960 -0.000 0.000 0.250 27 G HA3 0.019 3.979 3.960 -0.000 0.000 0.250 27 G C 0.849 175.750 174.900 0.002 0.000 1.230 27 G CA 0.524 45.629 45.100 0.009 0.000 0.883 27 G HN 0.580 nan 8.290 nan 0.000 0.573 28 S N -0.603 115.097 115.700 0.000 0.000 2.440 28 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 28 S C 1.050 175.644 174.600 -0.009 0.000 1.010 28 S CA 1.384 59.582 58.200 -0.004 0.000 0.972 28 S CB -0.238 62.961 63.200 -0.003 0.000 0.774 28 S HN 0.879 nan 8.310 nan 0.000 0.501 29 N N 0.520 119.213 118.700 -0.011 0.000 2.604 29 N HA 0.481 5.221 4.740 -0.000 0.000 0.284 29 N C -0.522 174.970 175.510 -0.030 0.000 1.716 29 N CA 0.000 53.037 53.050 -0.022 0.000 0.859 29 N CB -0.084 38.391 38.487 -0.020 0.000 1.403 29 N HN 0.381 nan 8.380 nan 0.000 0.501 30 A N 0.591 123.396 122.820 -0.026 0.000 2.483 30 A HA 0.264 4.584 4.320 -0.000 0.000 0.238 30 A C 0.985 178.516 177.584 -0.087 0.000 1.070 30 A CA 0.063 52.084 52.037 -0.028 0.000 0.770 30 A CB 0.619 19.616 19.000 -0.005 0.000 1.008 30 A HN 0.437 nan 8.150 nan 0.000 0.497 31 K N -0.011 120.308 120.400 -0.135 0.000 2.240 31 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 31 K C -0.489 175.764 176.600 -0.579 0.000 1.053 31 K CA 0.829 56.867 56.287 -0.414 0.000 0.973 31 K CB 0.119 32.286 32.500 -0.555 0.000 0.924 31 K HN 0.769 nan 8.250 nan 0.000 0.477 32 Y N -0.851 119.455 120.300 0.010 0.000 2.773 32 Y HA 0.654 5.204 4.550 -0.000 0.000 0.323 32 Y C -0.932 174.974 175.900 0.010 0.000 1.183 32 Y CA -1.563 56.543 58.100 0.011 0.000 1.144 32 Y CB 1.762 40.230 38.460 0.012 0.000 1.340 32 Y HN -0.172 nan 8.280 nan 0.000 0.531 33 A N 0.678 123.618 122.820 0.201 0.000 2.509 33 A HA 0.521 4.841 4.320 -0.000 0.000 0.282 33 A C -0.723 176.911 177.584 0.083 0.000 1.054 33 A CA -0.456 51.645 52.037 0.106 0.000 0.820 33 A CB 0.956 19.993 19.000 0.061 0.000 1.333 33 A HN 0.613 nan 8.150 nan 0.000 0.409 34 T N 0.668 115.264 114.554 0.069 0.000 2.852 34 T HA 0.527 4.877 4.350 -0.000 0.000 0.281 34 T C 0.555 175.280 174.700 0.043 0.000 0.993 34 T CA -0.161 61.970 62.100 0.053 0.000 0.933 34 T CB 0.535 69.430 68.868 0.045 0.000 1.187 34 T HN 0.900 nan 8.240 nan 0.000 0.559 35 V N 1.589 121.533 119.914 0.050 0.000 2.843 35 V HA 0.329 4.449 4.120 -0.000 0.000 0.305 35 V C 1.884 177.998 176.094 0.034 0.000 1.120 35 V CA 1.446 63.769 62.300 0.038 0.000 1.254 35 V CB 0.132 32.006 31.823 0.084 0.000 0.901 35 V HN 1.282 nan 8.190 nan 0.000 0.503 36 G N 3.051 111.849 108.800 -0.002 0.000 2.217 36 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.246 36 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.246 36 G C -0.085 174.847 174.900 0.053 0.000 0.990 36 G CA 0.131 45.253 45.100 0.037 0.000 0.627 36 G HN 0.694 nan 8.290 nan 0.000 0.522 37 D N 0.599 121.011 120.400 0.019 0.000 2.264 37 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 37 D C 0.948 177.238 176.300 -0.015 0.000 1.070 37 D CA 0.339 54.359 54.000 0.033 0.000 0.912 37 D CB 1.976 42.799 40.800 0.038 0.000 1.193 37 D HN 0.801 nan 8.370 nan 0.000 0.427 38 V N -0.503 119.420 119.914 0.016 0.000 2.716 38 V HA 0.770 4.890 4.120 -0.000 0.000 0.304 38 V C 0.200 176.289 176.094 -0.009 0.000 1.053 38 V CA -0.706 61.587 62.300 -0.011 0.000 0.984 38 V CB 1.158 33.005 31.823 0.040 0.000 1.021 38 V HN 0.545 nan 8.190 nan 0.000 0.467 39 I N 0.486 121.040 120.570 -0.027 0.000 2.913 39 I HA 0.752 4.922 4.170 -0.000 0.000 0.302 39 I C -0.782 175.317 176.117 -0.030 0.000 1.246 39 I CA -1.121 60.165 61.300 -0.024 0.000 1.010 39 I CB 2.162 40.145 38.000 -0.029 0.000 1.259 39 I HN 0.449 nan 8.210 nan 0.000 0.434 40 V N 3.639 123.538 119.914 -0.025 0.000 2.649 40 V HA 0.797 4.917 4.120 -0.000 0.000 0.292 40 V C 0.524 176.594 176.094 -0.040 0.000 1.055 40 V CA 0.361 62.643 62.300 -0.029 0.000 1.023 40 V CB 0.975 32.785 31.823 -0.022 0.000 0.992 40 V HN 1.001 nan 8.190 nan 0.000 0.480 41 A N 3.385 126.175 122.820 -0.050 0.000 2.577 41 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 41 A C -0.510 177.029 177.584 -0.075 0.000 1.060 41 A CA -0.402 51.595 52.037 -0.068 0.000 0.697 41 A CB 1.801 20.752 19.000 -0.083 0.000 1.281 41 A HN 0.766 nan 8.150 nan 0.000 0.402 42 S N 1.082 116.729 115.700 -0.088 0.000 2.537 42 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 42 S C -0.047 174.480 174.600 -0.122 0.000 1.272 42 S CA -0.359 57.789 58.200 -0.087 0.000 1.050 42 S CB 0.503 63.659 63.200 -0.073 0.000 0.961 42 S HN 1.136 nan 8.310 nan 0.000 0.496 43 V N 7.061 126.917 119.914 -0.095 0.000 2.439 43 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 43 V C 1.055 177.088 176.094 -0.100 0.000 1.040 43 V CA -0.035 62.204 62.300 -0.102 0.000 1.002 43 V CB 0.862 32.645 31.823 -0.067 0.000 1.000 43 V HN 0.858 nan 8.190 nan 0.000 0.477 44 K N 3.573 123.886 120.400 -0.144 0.000 2.361 44 K HA 0.188 4.508 4.320 -0.000 0.000 0.194 44 K C 0.526 177.111 176.600 -0.024 0.000 1.032 44 K CA 0.332 56.560 56.287 -0.099 0.000 1.048 44 K CB 0.583 32.962 32.500 -0.202 0.000 0.842 44 K HN 0.972 nan 8.250 nan 0.000 0.526 45 E N -1.220 118.962 120.200 -0.030 0.000 2.396 45 E HA 0.603 4.953 4.350 -0.000 0.000 0.280 45 E C -1.795 174.801 176.600 -0.007 0.000 1.065 45 E CA -0.988 55.413 56.400 0.001 0.000 0.831 45 E CB 1.525 31.245 29.700 0.034 0.000 1.272 45 E HN -0.087 nan 8.360 nan 0.000 0.443 46 A N 1.684 124.505 122.820 0.003 0.000 2.608 46 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 46 A C -1.419 176.172 177.584 0.011 0.000 1.066 46 A CA -0.786 51.253 52.037 0.003 0.000 0.676 46 A CB 0.917 19.914 19.000 -0.006 0.000 1.277 46 A HN 0.567 nan 8.150 nan 0.000 0.413 47 I N 1.506 122.086 120.570 0.015 0.000 2.892 47 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 47 I C -1.873 174.251 176.117 0.012 0.000 1.205 47 I CA -1.152 60.158 61.300 0.017 0.000 1.409 47 I CB 0.228 38.242 38.000 0.024 0.000 1.367 47 I HN 0.429 nan 8.210 nan 0.000 0.597 48 P HA 0.033 nan 4.420 nan 0.000 0.265 48 P C -0.659 176.645 177.300 0.007 0.000 1.187 48 P CA 0.023 63.127 63.100 0.008 0.000 0.766 48 P CB 0.141 31.846 31.700 0.007 0.000 0.820 49 R N 0.141 120.644 120.500 0.005 0.000 3.484 49 R HA -0.202 4.138 4.340 -0.000 0.000 0.260 49 R C 0.444 176.747 176.300 0.005 0.000 1.053 49 R CA 0.704 56.806 56.100 0.004 0.000 0.703 49 R CB -2.640 27.662 30.300 0.004 0.000 1.089 49 R HN 0.540 nan 8.270 nan 0.000 0.459 50 G N -0.510 108.294 108.800 0.006 0.000 2.631 50 G HA2 0.386 4.346 3.960 -0.000 0.000 0.271 50 G HA3 0.386 4.346 3.960 -0.000 0.000 0.271 50 G C 1.199 176.101 174.900 0.003 0.000 1.302 50 G CA -0.099 45.005 45.100 0.007 0.000 1.002 50 G HN 0.405 nan 8.290 nan 0.000 0.519 51 A N -1.519 121.303 122.820 0.003 0.000 2.014 51 A HA 0.356 4.676 4.320 -0.000 0.000 0.218 51 A C 0.795 178.377 177.584 -0.005 0.000 1.163 51 A CA 1.096 53.133 52.037 0.000 0.000 0.652 51 A CB -0.088 18.913 19.000 0.001 0.000 0.808 51 A HN 0.573 nan 8.150 nan 0.000 0.449 52 V N 0.088 119.997 119.914 -0.008 0.000 2.709 52 V HA 0.449 4.569 4.120 -0.000 0.000 0.308 52 V C -0.785 175.301 176.094 -0.013 0.000 1.062 52 V CA -0.938 61.354 62.300 -0.013 0.000 0.901 52 V CB 2.018 33.828 31.823 -0.020 0.000 1.003 52 V HN 0.327 nan 8.190 nan 0.000 0.425 53 K N 1.393 121.785 120.400 -0.013 0.000 2.245 53 K HA 0.578 4.897 4.320 -0.000 0.000 0.234 53 K C -0.114 176.475 176.600 -0.017 0.000 1.021 53 K CA -0.839 55.441 56.287 -0.012 0.000 0.898 53 K CB 0.784 33.280 32.500 -0.008 0.000 1.163 53 K HN 0.675 nan 8.250 nan 0.000 0.459 54 E N 0.009 120.201 120.200 -0.014 0.000 2.437 54 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 54 E C 0.716 177.304 176.600 -0.019 0.000 1.030 54 E CA 1.026 57.416 56.400 -0.018 0.000 0.934 54 E CB 0.150 29.844 29.700 -0.009 0.000 0.943 54 E HN 0.743 nan 8.360 nan 0.000 0.444 55 G N 2.804 111.589 108.800 -0.025 0.000 2.267 55 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 55 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 55 G C -0.191 174.694 174.900 -0.025 0.000 0.998 55 G CA 0.266 45.353 45.100 -0.023 0.000 0.620 55 G HN 0.613 nan 8.290 nan 0.000 0.529 56 D N 1.620 122.005 120.400 -0.026 0.000 2.356 56 D HA 0.379 5.019 4.640 -0.000 0.000 0.272 56 D C 0.962 177.242 176.300 -0.033 0.000 1.337 56 D CA 0.094 54.078 54.000 -0.026 0.000 0.970 56 D CB 0.931 41.717 40.800 -0.024 0.000 1.092 56 D HN 0.302 nan 8.370 nan 0.000 0.516 57 V N 3.101 122.997 119.914 -0.029 0.000 2.599 57 V HA 0.185 4.305 4.120 -0.000 0.000 0.300 57 V C 0.785 176.860 176.094 -0.032 0.000 1.034 57 V CA -0.069 62.212 62.300 -0.033 0.000 1.115 57 V CB 0.766 32.573 31.823 -0.026 0.000 0.934 57 V HN 0.380 nan 8.190 nan 0.000 0.485 58 V N 2.307 122.198 119.914 -0.039 0.000 3.114 58 V HA 0.667 4.787 4.120 -0.000 0.000 0.308 58 V C -0.749 175.322 176.094 -0.038 0.000 1.168 58 V CA -1.338 60.939 62.300 -0.037 0.000 1.015 58 V CB 2.213 34.009 31.823 -0.044 0.000 1.050 58 V HN 0.741 nan 8.190 nan 0.000 0.433 59 K N 1.945 122.326 120.400 -0.032 0.000 2.156 59 K HA 0.889 5.209 4.320 -0.000 0.000 0.271 59 K C -0.231 176.341 176.600 -0.047 0.000 0.995 59 K CA -0.009 56.259 56.287 -0.031 0.000 0.890 59 K CB 1.871 34.364 32.500 -0.012 0.000 1.073 59 K HN 1.220 nan 8.250 nan 0.000 0.454 60 A N 1.626 124.408 122.820 -0.063 0.000 2.583 60 A HA 0.688 5.008 4.320 -0.000 0.000 0.289 60 A C -1.667 175.840 177.584 -0.129 0.000 1.151 60 A CA -0.737 51.241 52.037 -0.099 0.000 0.695 60 A CB 1.959 20.897 19.000 -0.103 0.000 1.290 60 A HN 0.439 nan 8.150 nan 0.000 0.419 61 V N 0.869 120.663 119.914 -0.201 0.000 2.638 61 V HA 0.577 4.697 4.120 -0.000 0.000 0.306 61 V C -0.477 175.475 176.094 -0.236 0.000 1.052 61 V CA -0.551 61.588 62.300 -0.268 0.000 0.885 61 V CB 1.603 33.090 31.823 -0.560 0.000 0.999 61 V HN 0.972 nan 8.190 nan 0.000 0.424 62 V N 6.767 126.581 119.914 -0.167 0.000 2.872 62 V HA 0.135 4.255 4.120 -0.000 0.000 0.307 62 V C 1.221 177.218 176.094 -0.161 0.000 1.072 62 V CA 1.131 63.352 62.300 -0.132 0.000 1.148 62 V CB 1.160 32.944 31.823 -0.066 0.000 0.954 62 V HN 1.138 nan 8.190 nan 0.000 0.490 63 V N 0.793 120.604 119.914 -0.172 0.000 3.332 63 V HA 0.483 4.602 4.120 -0.000 0.000 0.263 63 V C 0.494 176.411 176.094 -0.295 0.000 1.562 63 V CA -0.089 62.090 62.300 -0.202 0.000 1.040 63 V CB 0.139 31.820 31.823 -0.236 0.000 0.857 63 V HN 0.780 nan 8.190 nan 0.000 0.428 64 R N 0.979 121.280 120.500 -0.331 0.000 2.668 64 R HA 0.727 5.067 4.340 -0.000 0.000 0.272 64 R C -1.135 175.123 176.300 -0.071 0.000 1.019 64 R CA 0.360 56.136 56.100 -0.540 0.000 0.894 64 R CB 2.325 31.989 30.300 -1.059 0.000 1.228 64 R HN 0.525 nan 8.270 nan 0.000 0.460 65 T N -1.725 112.989 114.554 0.266 0.000 2.900 65 T HA 0.277 4.627 4.350 -0.000 0.000 0.303 65 T C 0.342 175.172 174.700 0.217 0.000 1.142 65 T CA -0.984 61.230 62.100 0.190 0.000 1.007 65 T CB 2.449 71.403 68.868 0.143 0.000 1.156 65 T HN 0.439 nan 8.240 nan 0.000 0.490 66 K N 0.782 121.253 120.400 0.119 0.000 2.116 66 K HA 0.174 4.494 4.320 -0.000 0.000 0.203 66 K C 0.755 177.386 176.600 0.052 0.000 1.052 66 K CA 0.939 57.278 56.287 0.087 0.000 0.952 66 K CB -0.223 32.313 32.500 0.059 0.000 0.729 66 K HN 0.545 nan 8.250 nan 0.000 0.446 67 K N 2.753 123.176 120.400 0.039 0.000 2.349 67 K HA -0.005 4.315 4.320 -0.000 0.000 0.288 67 K C -0.740 175.862 176.600 0.004 0.000 1.058 67 K CA -0.248 56.043 56.287 0.006 0.000 0.953 67 K CB 0.390 32.881 32.500 -0.015 0.000 0.997 67 K HN 0.173 nan 8.250 nan 0.000 0.477 68 E N 3.117 123.303 120.200 -0.023 0.000 2.413 68 E HA 0.023 4.373 4.350 -0.000 0.000 0.263 68 E C -0.736 175.844 176.600 -0.033 0.000 1.015 68 E CA -0.275 56.097 56.400 -0.046 0.000 0.916 68 E CB 0.531 30.194 29.700 -0.062 0.000 0.947 68 E HN 0.199 nan 8.360 nan 0.000 0.440 69 V N 3.335 123.227 119.914 -0.036 0.000 2.394 69 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 69 V C 0.578 176.658 176.094 -0.024 0.000 1.031 69 V CA -0.812 61.480 62.300 -0.014 0.000 0.881 69 V CB 0.934 32.767 31.823 0.016 0.000 0.982 69 V HN 0.530 nan 8.190 nan 0.000 0.451 70 K N 4.844 125.234 120.400 -0.017 0.000 2.350 70 K HA 0.417 4.737 4.320 -0.000 0.000 0.279 70 K C -0.252 176.342 176.600 -0.010 0.000 1.027 70 K CA -0.577 55.700 56.287 -0.017 0.000 0.969 70 K CB 0.677 33.167 32.500 -0.015 0.000 0.954 70 K HN 0.454 nan 8.250 nan 0.000 0.474 71 R N 2.685 123.177 120.500 -0.012 0.000 2.540 71 R HA 0.180 4.520 4.340 -0.000 0.000 0.287 71 R C -1.715 174.583 176.300 -0.004 0.000 0.980 71 R CA -2.356 53.741 56.100 -0.006 0.000 0.966 71 R CB 0.469 30.763 30.300 -0.009 0.000 1.106 71 R HN 0.459 nan 8.270 nan 0.000 0.480 72 P HA -0.132 nan 4.420 nan 0.000 0.218 72 P C 0.041 177.340 177.300 -0.002 0.000 1.149 72 P CA 1.119 64.219 63.100 0.000 0.000 0.817 72 P CB 0.108 31.810 31.700 0.003 0.000 0.785 73 D N -1.121 119.278 120.400 -0.002 0.000 2.395 73 D HA 0.182 4.822 4.640 -0.000 0.000 0.250 73 D C 1.451 177.747 176.300 -0.007 0.000 1.203 73 D CA 0.326 54.324 54.000 -0.004 0.000 0.872 73 D CB -1.014 39.784 40.800 -0.003 0.000 0.941 73 D HN 0.272 nan 8.370 nan 0.000 0.504 74 G N -0.485 108.310 108.800 -0.008 0.000 2.377 74 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.250 74 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.250 74 G C 0.659 175.550 174.900 -0.015 0.000 1.039 74 G CA 0.496 45.590 45.100 -0.011 0.000 0.625 74 G HN 0.713 nan 8.290 nan 0.000 0.526 75 S N 0.354 116.044 115.700 -0.016 0.000 2.592 75 S HA 0.634 5.104 4.470 -0.000 0.000 0.256 75 S C 0.495 175.078 174.600 -0.029 0.000 1.369 75 S CA 1.228 59.414 58.200 -0.022 0.000 0.984 75 S CB 0.831 64.019 63.200 -0.021 0.000 0.919 75 S HN 2.114 nan 8.310 nan 0.000 0.576 76 A N 1.614 124.409 122.820 -0.042 0.000 2.599 76 A HA 0.809 5.129 4.320 -0.000 0.000 0.290 76 A C -1.208 176.323 177.584 -0.088 0.000 1.101 76 A CA -0.611 51.392 52.037 -0.056 0.000 0.674 76 A CB 1.352 20.321 19.000 -0.051 0.000 1.277 76 A HN 0.903 nan 8.150 nan 0.000 0.419 77 I N -0.075 120.421 120.570 -0.125 0.000 2.785 77 I HA 0.606 4.776 4.170 -0.000 0.000 0.293 77 I C -1.517 174.421 176.117 -0.299 0.000 1.446 77 I CA -0.245 60.921 61.300 -0.222 0.000 1.028 77 I CB 2.089 39.937 38.000 -0.254 0.000 1.349 77 I HN 1.005 nan 8.210 nan 0.000 0.438 78 R N 5.708 125.966 120.500 -0.403 0.000 2.584 78 R HA 0.594 4.934 4.340 -0.000 0.000 0.276 78 R C -1.935 174.116 176.300 -0.416 0.000 1.046 78 R CA -0.364 55.535 56.100 -0.335 0.000 0.906 78 R CB 1.754 31.970 30.300 -0.140 0.000 1.215 78 R HN 0.416 nan 8.270 nan 0.000 0.449 79 F N 0.956 120.905 119.950 -0.002 0.000 2.377 79 F HA 0.323 4.850 4.527 -0.000 0.000 0.335 79 F C 1.234 177.035 175.800 0.002 0.000 1.099 79 F CA -0.510 57.490 58.000 0.000 0.000 1.072 79 F CB 0.818 39.816 39.000 -0.002 0.000 1.417 79 F HN 0.536 nan 8.300 nan 0.000 0.495 80 D N -0.870 119.671 120.400 0.236 0.000 2.346 80 D HA 0.081 4.721 4.640 -0.000 0.000 0.206 80 D C -0.557 175.803 176.300 0.099 0.000 1.001 80 D CA 0.884 54.958 54.000 0.123 0.000 0.871 80 D CB -0.109 40.748 40.800 0.094 0.000 0.943 80 D HN 0.523 nan 8.370 nan 0.000 0.518 81 D N -1.429 119.037 120.400 0.109 0.000 2.622 81 D HA 0.187 4.827 4.640 -0.000 0.000 0.255 81 D C -1.137 175.184 176.300 0.035 0.000 1.246 81 D CA -0.830 53.206 54.000 0.060 0.000 0.795 81 D CB 0.110 40.931 40.800 0.035 0.000 1.369 81 D HN -0.348 nan 8.370 nan 0.000 0.425 82 N N -0.482 118.230 118.700 0.021 0.000 2.419 82 N HA 0.686 5.426 4.740 -0.000 0.000 0.264 82 N C -0.859 174.622 175.510 -0.048 0.000 1.031 82 N CA -0.406 52.641 53.050 -0.005 0.000 0.951 82 N CB 1.708 40.209 38.487 0.023 0.000 1.101 82 N HN 0.685 nan 8.380 nan 0.000 0.488 83 A N 0.868 123.621 122.820 -0.110 0.000 2.527 83 A HA 0.980 5.300 4.320 -0.000 0.000 0.293 83 A C -1.179 176.308 177.584 -0.162 0.000 1.117 83 A CA -0.578 51.376 52.037 -0.138 0.000 0.723 83 A CB 1.488 20.383 19.000 -0.175 0.000 1.313 83 A HN 0.706 nan 8.150 nan 0.000 0.411 84 A N -0.662 122.059 122.820 -0.165 0.000 2.588 84 A HA 0.760 5.080 4.320 -0.000 0.000 0.290 84 A C -1.702 175.771 177.584 -0.185 0.000 1.136 84 A CA -0.411 51.522 52.037 -0.174 0.000 0.681 84 A CB 0.913 19.826 19.000 -0.144 0.000 1.282 84 A HN 1.569 nan 8.150 nan 0.000 0.421 85 V N 1.108 120.907 119.914 -0.192 0.000 2.531 85 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 85 V C -0.708 175.297 176.094 -0.149 0.000 1.034 85 V CA -0.326 61.868 62.300 -0.176 0.000 0.865 85 V CB 1.311 33.023 31.823 -0.185 0.000 0.995 85 V HN 0.666 nan 8.190 nan 0.000 0.424 86 I N 6.228 126.729 120.570 -0.115 0.000 2.648 86 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 86 I C 0.210 176.287 176.117 -0.067 0.000 1.153 86 I CA 0.846 62.094 61.300 -0.086 0.000 1.426 86 I CB 0.123 38.082 38.000 -0.068 0.000 1.381 86 I HN 0.445 nan 8.210 nan 0.000 0.571 87 I N 2.764 123.304 120.570 -0.050 0.000 2.892 87 I HA 0.550 4.720 4.170 -0.000 0.000 0.306 87 I C -0.124 175.994 176.117 0.002 0.000 1.078 87 I CA -1.209 60.081 61.300 -0.016 0.000 1.032 87 I CB 1.517 39.518 38.000 0.002 0.000 1.229 87 I HN 0.409 nan 8.210 nan 0.000 0.435 88 N N 2.009 120.720 118.700 0.019 0.000 2.424 88 N HA 0.152 4.892 4.740 -0.000 0.000 0.257 88 N C 0.371 175.898 175.510 0.029 0.000 1.250 88 N CA -0.042 53.019 53.050 0.019 0.000 0.946 88 N CB 0.795 39.294 38.487 0.020 0.000 1.175 88 N HN 0.613 nan 8.380 nan 0.000 0.477 89 N N 0.400 119.112 118.700 0.020 0.000 2.520 89 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 89 N C 0.681 176.206 175.510 0.026 0.000 1.068 89 N CA 0.466 53.530 53.050 0.022 0.000 0.911 89 N CB 0.066 38.561 38.487 0.013 0.000 0.961 89 N HN 0.525 nan 8.380 nan 0.000 0.446 90 Q N 0.531 120.346 119.800 0.025 0.000 2.444 90 Q HA 0.146 4.486 4.340 -0.000 0.000 0.206 90 Q C -0.148 175.876 176.000 0.040 0.000 0.948 90 Q CA 0.211 56.028 55.803 0.023 0.000 0.946 90 Q CB 0.097 28.846 28.738 0.017 0.000 1.027 90 Q HN 0.129 nan 8.270 nan 0.000 0.513 91 L N 1.118 122.383 121.223 0.070 0.000 3.730 91 L HA -0.248 4.092 4.340 -0.000 0.000 0.410 91 L C -1.022 175.947 176.870 0.165 0.000 1.234 91 L CA 1.224 56.152 54.840 0.146 0.000 0.911 91 L CB -2.173 39.970 42.059 0.140 0.000 1.942 91 L HN 0.427 nan 8.230 nan 0.000 0.860 92 E N 0.736 120.994 120.200 0.097 0.000 2.266 92 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 92 E C -2.170 174.458 176.600 0.046 0.000 0.879 92 E CA -1.933 54.516 56.400 0.082 0.000 0.762 92 E CB 2.018 31.749 29.700 0.052 0.000 1.199 92 E HN -0.030 nan 8.360 nan 0.000 0.422 93 P HA 0.010 nan 4.420 nan 0.000 0.264 93 P C 0.088 177.387 177.300 -0.002 0.000 1.193 93 P CA 0.206 63.304 63.100 -0.002 0.000 0.763 93 P CB 0.696 32.389 31.700 -0.011 0.000 0.810 94 R N 1.775 122.268 120.500 -0.012 0.000 2.293 94 R HA 0.024 4.364 4.340 -0.000 0.000 0.219 94 R C 1.366 177.662 176.300 -0.006 0.000 1.091 94 R CA 0.900 56.995 56.100 -0.008 0.000 1.004 94 R CB -0.079 30.212 30.300 -0.014 0.000 0.865 94 R HN 0.586 nan 8.270 nan 0.000 0.469 95 G N -1.053 107.741 108.800 -0.011 0.000 2.644 95 G HA2 0.311 4.271 3.960 -0.000 0.000 0.307 95 G HA3 0.311 4.271 3.960 -0.000 0.000 0.307 95 G C 0.324 175.227 174.900 0.005 0.000 1.250 95 G CA -0.352 44.747 45.100 -0.003 0.000 0.996 95 G HN 0.089 nan 8.290 nan 0.000 0.489 96 T N -1.737 112.829 114.554 0.019 0.000 2.759 96 T HA 0.230 4.580 4.350 -0.000 0.000 0.181 96 T C 1.145 175.867 174.700 0.036 0.000 0.682 96 T CA -0.322 61.794 62.100 0.027 0.000 2.176 96 T CB -0.412 68.475 68.868 0.032 0.000 2.720 96 T HN 0.537 nan 8.240 nan 0.000 0.380 97 R N 1.253 121.791 120.500 0.063 0.000 2.549 97 R HA 0.140 4.480 4.340 -0.000 0.000 0.336 97 R C -0.716 175.658 176.300 0.123 0.000 0.891 97 R CA -0.063 56.095 56.100 0.098 0.000 1.102 97 R CB -0.534 29.840 30.300 0.123 0.000 0.899 97 R HN 0.436 nan 8.270 nan 0.000 0.407 98 V N 8.364 128.307 119.914 0.047 0.000 2.277 98 V HA 0.281 4.401 4.120 -0.000 0.000 0.269 98 V C -0.494 175.559 176.094 -0.068 0.000 1.036 98 V CA -0.865 61.380 62.300 -0.092 0.000 0.821 98 V CB -0.084 31.661 31.823 -0.130 0.000 1.052 98 V HN 0.604 nan 8.190 nan 0.000 0.462 99 F N 3.866 123.801 119.950 -0.026 0.000 2.435 99 F HA 0.855 5.382 4.527 -0.000 0.000 0.316 99 F C 0.764 176.541 175.800 -0.038 0.000 1.220 99 F CA -0.446 57.540 58.000 -0.024 0.000 1.241 99 F CB -0.308 38.682 39.000 -0.017 0.000 1.234 99 F HN 0.998 nan 8.300 nan 0.000 0.569 100 G N 0.699 109.574 108.800 0.126 0.000 2.879 100 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 100 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 100 G C -3.033 171.842 174.900 -0.042 0.000 1.115 100 G CA -1.251 43.856 45.100 0.012 0.000 0.770 100 G HN 0.680 nan 8.290 nan 0.000 0.601 101 P HA 0.479 nan 4.420 nan 0.000 0.271 101 P C 0.498 177.735 177.300 -0.104 0.000 1.238 101 P CA 0.268 63.371 63.100 0.005 0.000 0.794 101 P CB 0.853 32.630 31.700 0.128 0.000 0.959 102 V N -3.942 115.964 119.914 -0.012 0.000 3.181 102 V HA 0.901 5.021 4.120 -0.000 0.000 0.308 102 V C -0.726 175.460 176.094 0.154 0.000 1.214 102 V CA -1.426 60.849 62.300 -0.042 0.000 1.053 102 V CB 1.331 33.127 31.823 -0.044 0.000 1.069 102 V HN 0.622 nan 8.190 nan 0.000 0.441 103 A N 0.994 123.915 122.820 0.168 0.000 2.286 103 A HA 0.641 4.961 4.320 -0.000 0.000 0.286 103 A C 1.026 178.681 177.584 0.119 0.000 1.097 103 A CA -0.547 51.619 52.037 0.216 0.000 0.821 103 A CB 0.611 19.747 19.000 0.226 0.000 1.076 103 A HN 0.920 nan 8.150 nan 0.000 0.490 104 R N 0.197 120.756 120.500 0.098 0.000 2.189 104 R HA -0.090 4.250 4.340 -0.000 0.000 0.218 104 R C 0.907 177.250 176.300 0.073 0.000 1.074 104 R CA 1.329 57.472 56.100 0.072 0.000 0.991 104 R CB -0.108 30.224 30.300 0.052 0.000 0.883 104 R HN 0.793 nan 8.270 nan 0.000 0.457 105 E N 1.060 121.308 120.200 0.080 0.000 2.160 105 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 105 E C 1.657 178.322 176.600 0.108 0.000 0.991 105 E CA 0.823 57.272 56.400 0.081 0.000 0.810 105 E CB -0.219 29.529 29.700 0.079 0.000 0.742 105 E HN 0.122 nan 8.360 nan 0.000 0.466 106 L N 0.104 121.399 121.223 0.119 0.000 2.261 106 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 106 L C 2.244 179.230 176.870 0.193 0.000 1.114 106 L CA 1.354 56.308 54.840 0.190 0.000 0.777 106 L CB -0.419 41.716 42.059 0.128 0.000 0.910 106 L HN 0.013 nan 8.230 nan 0.000 0.440 107 R N 0.242 120.809 120.500 0.112 0.000 2.073 107 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 107 R C 1.702 178.028 176.300 0.044 0.000 1.120 107 R CA 1.076 57.219 56.100 0.072 0.000 0.967 107 R CB -0.007 30.324 30.300 0.052 0.000 0.862 107 R HN 0.412 nan 8.270 nan 0.000 0.436 108 E N -0.077 120.151 120.200 0.048 0.000 2.512 108 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 108 E C 0.668 177.276 176.600 0.014 0.000 1.083 108 E CA 0.242 56.657 56.400 0.024 0.000 0.873 108 E CB 0.415 30.133 29.700 0.030 0.000 0.897 108 E HN 0.086 nan 8.360 nan 0.000 0.514 109 K N -0.684 119.731 120.400 0.025 0.000 2.402 109 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 109 K C 0.894 177.280 176.600 -0.357 0.000 1.077 109 K CA 0.446 56.716 56.287 -0.029 0.000 1.051 109 K CB 1.440 34.090 32.500 0.250 0.000 0.907 109 K HN 0.208 nan 8.250 nan 0.000 0.554 110 G N 1.764 110.403 108.800 -0.268 0.000 2.149 110 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 110 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 110 G C -0.016 174.594 174.900 -0.484 0.000 1.018 110 G CA -0.207 44.679 45.100 -0.357 0.000 0.728 110 G HN 0.221 nan 8.290 nan 0.000 0.508 111 F N 0.748 120.697 119.950 -0.002 0.000 2.925 111 F HA 0.343 4.870 4.527 0.000 0.000 0.302 111 F C 2.351 178.148 175.800 -0.005 0.000 1.189 111 F CA -0.003 57.994 58.000 -0.006 0.000 1.346 111 F CB -0.147 38.847 39.000 -0.010 0.000 0.954 111 F HN 0.341 nan 8.300 nan 0.000 0.506 112 M N -1.709 117.944 119.600 0.089 0.000 2.346 112 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 112 M C 1.912 178.250 176.300 0.064 0.000 1.064 112 M CA 1.511 56.849 55.300 0.064 0.000 1.083 112 M CB -0.399 32.215 32.600 0.025 0.000 1.399 112 M HN -0.015 nan 8.290 nan 0.000 0.435 113 K N 1.414 121.860 120.400 0.076 0.000 2.147 113 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 113 K C 1.900 178.537 176.600 0.062 0.000 1.049 113 K CA 1.047 57.372 56.287 0.064 0.000 0.936 113 K CB -0.234 32.309 32.500 0.070 0.000 0.722 113 K HN 0.438 nan 8.250 nan 0.000 0.446 114 I N 0.733 121.355 120.570 0.086 0.000 2.235 114 I HA -0.191 3.979 4.170 -0.000 0.000 0.241 114 I C 2.399 178.536 176.117 0.033 0.000 1.085 114 I CA 0.910 62.236 61.300 0.045 0.000 1.378 114 I CB -1.344 36.675 38.000 0.031 0.000 1.076 114 I HN -0.069 nan 8.210 nan 0.000 0.415 115 V N 0.152 120.097 119.914 0.053 0.000 2.490 115 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 115 V C 2.612 178.727 176.094 0.036 0.000 1.061 115 V CA 2.021 64.347 62.300 0.043 0.000 1.064 115 V CB -1.345 30.509 31.823 0.053 0.000 0.670 115 V HN 0.484 nan 8.190 nan 0.000 0.461 116 S N 1.230 116.952 115.700 0.036 0.000 2.356 116 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 116 S C 2.003 176.620 174.600 0.029 0.000 1.032 116 S CA 1.892 60.111 58.200 0.030 0.000 1.005 116 S CB -0.941 62.276 63.200 0.029 0.000 0.867 116 S HN 0.580 nan 8.310 nan 0.000 0.449 117 L N 1.568 122.807 121.223 0.028 0.000 2.217 117 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 117 L C 1.615 178.503 176.870 0.029 0.000 1.107 117 L CA 0.386 55.243 54.840 0.028 0.000 0.783 117 L CB -0.739 41.334 42.059 0.023 0.000 0.919 117 L HN 0.381 nan 8.230 nan 0.000 0.442 118 A N 0.848 123.680 122.820 0.021 0.000 2.524 118 A HA 0.158 4.478 4.320 -0.000 0.000 0.250 118 A C -1.332 176.272 177.584 0.033 0.000 1.078 118 A CA -0.972 51.076 52.037 0.018 0.000 0.761 118 A CB -0.113 18.892 19.000 0.008 0.000 1.012 118 A HN 0.040 nan 8.150 nan 0.000 0.500 119 P HA -0.062 nan 4.420 nan 0.000 0.214 119 P C 0.360 177.687 177.300 0.045 0.000 1.162 119 P CA 1.039 64.167 63.100 0.047 0.000 0.871 119 P CB 0.209 31.944 31.700 0.059 0.000 0.783 120 E N 0.615 120.845 120.200 0.050 0.000 2.042 120 E HA 0.242 4.592 4.350 -0.000 0.000 0.260 120 E C -0.602 176.036 176.600 0.064 0.000 0.975 120 E CA -0.470 55.965 56.400 0.058 0.000 0.799 120 E CB -0.189 29.553 29.700 0.071 0.000 1.131 120 E HN -0.226 nan 8.360 nan 0.000 0.423 121 V N 6.366 126.313 119.914 0.056 0.000 1.984 121 V HA 0.096 4.216 4.120 -0.000 0.000 0.272 121 V C 0.877 177.014 176.094 0.072 0.000 1.706 121 V CA 0.014 62.350 62.300 0.060 0.000 1.644 121 V CB -1.142 30.710 31.823 0.048 0.000 1.509 121 V HN 0.697 nan 8.190 nan 0.000 0.511 122 L N 0.000 121.283 121.223 0.099 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.897 54.840 0.095 0.000 0.813 122 L CB 0.000 42.130 42.059 0.119 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502