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 3fkh_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDNPVNILN EQEALERLQS VSLGRVVVRR SDEXDIFPVN FIVDKGAIYI DATA SEQUENCE RTAEXXXXXX XXLNHDVLFE ADEVKDGKAW SVVVRATAEI VRKLDEIAYA DATA SEQUENCE DTLELKPWIP TLKYNYVRIV PNEITGREFT LGE 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 0.000 174.903 174.900 0.006 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 N N 1.161 119.860 118.700 -0.000 0.000 2.492 3 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 3 N C -1.180 174.333 175.510 0.004 0.000 1.215 3 N CA -0.909 52.142 53.050 0.001 0.000 0.923 3 N CB 0.924 39.405 38.487 -0.010 0.000 1.092 3 N HN 0.080 nan 8.380 nan 0.000 0.448 4 P HA -0.087 nan 4.420 nan 0.000 0.220 4 P C -0.304 177.006 177.300 0.016 0.000 1.148 4 P CA 0.781 63.912 63.100 0.050 0.000 0.803 4 P CB 0.277 32.032 31.700 0.092 0.000 0.782 5 V N 1.320 121.203 119.914 -0.052 0.000 2.567 5 V HA 0.330 4.449 4.120 -0.000 0.000 0.289 5 V C 0.217 176.190 176.094 -0.202 0.000 1.049 5 V CA -0.457 61.690 62.300 -0.255 0.000 0.969 5 V CB 0.896 32.581 31.823 -0.230 0.000 0.995 5 V HN 0.078 nan 8.190 nan 0.000 0.471 6 N N 3.537 122.076 118.700 -0.268 0.000 2.480 6 N HA 0.416 5.156 4.740 -0.000 0.000 0.289 6 N C -1.020 174.385 175.510 -0.174 0.000 1.073 6 N CA -0.468 52.486 53.050 -0.161 0.000 0.885 6 N CB 1.146 39.569 38.487 -0.105 0.000 1.421 6 N HN 0.596 nan 8.380 nan 0.000 0.503 7 I N 3.741 124.237 120.570 -0.123 0.000 2.471 7 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 7 I C 0.234 176.310 176.117 -0.068 0.000 1.079 7 I CA -0.410 60.834 61.300 -0.094 0.000 1.398 7 I CB 0.496 38.459 38.000 -0.063 0.000 1.403 7 I HN 0.321 nan 8.210 nan 0.000 0.530 8 L N 6.302 127.490 121.223 -0.058 0.000 2.357 8 L HA 0.307 4.647 4.340 -0.000 0.000 0.273 8 L C 0.284 177.133 176.870 -0.036 0.000 1.080 8 L CA -0.841 53.969 54.840 -0.050 0.000 0.803 8 L CB 0.804 42.830 42.059 -0.056 0.000 1.174 8 L HN 0.662 nan 8.230 nan 0.000 0.443 9 N N 0.187 118.865 118.700 -0.035 0.000 2.364 9 N HA 0.054 4.794 4.740 -0.000 0.000 0.264 9 N C 0.420 175.915 175.510 -0.025 0.000 1.263 9 N CA -0.505 52.529 53.050 -0.026 0.000 0.959 9 N CB 0.408 38.880 38.487 -0.025 0.000 1.204 9 N HN 0.535 nan 8.380 nan 0.000 0.550 10 E N -1.499 118.689 120.200 -0.019 0.000 2.110 10 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 10 E C 2.161 178.748 176.600 -0.022 0.000 0.988 10 E CA 1.790 58.181 56.400 -0.016 0.000 0.804 10 E CB -0.451 29.242 29.700 -0.012 0.000 0.745 10 E HN 0.785 nan 8.360 nan 0.000 0.458 11 Q N 1.617 121.403 119.800 -0.024 0.000 2.046 11 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 11 Q C 1.783 177.759 176.000 -0.041 0.000 0.975 11 Q CA 1.723 57.510 55.803 -0.026 0.000 0.836 11 Q CB -0.784 27.940 28.738 -0.023 0.000 0.896 11 Q HN 0.391 nan 8.270 nan 0.000 0.428 12 E N 0.192 120.362 120.200 -0.050 0.000 2.077 12 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 12 E C 2.400 178.934 176.600 -0.111 0.000 0.989 12 E CA 0.906 57.259 56.400 -0.077 0.000 0.800 12 E CB -0.225 29.430 29.700 -0.074 0.000 0.746 12 E HN 0.670 nan 8.360 nan 0.000 0.452 13 A N 1.025 123.795 122.820 -0.084 0.000 1.908 13 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 13 A C 2.145 179.683 177.584 -0.077 0.000 1.181 13 A CA 1.124 53.111 52.037 -0.084 0.000 0.627 13 A CB -0.497 18.488 19.000 -0.025 0.000 0.818 13 A HN 0.174 nan 8.150 nan 0.000 0.445 14 L N -0.253 120.944 121.223 -0.043 0.000 2.109 14 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 14 L C 2.892 179.750 176.870 -0.020 0.000 1.086 14 L CA 2.466 57.298 54.840 -0.015 0.000 0.760 14 L CB -0.872 41.182 42.059 -0.008 0.000 0.910 14 L HN 0.557 nan 8.230 nan 0.000 0.437 15 E N -0.600 119.567 120.200 -0.055 0.000 2.153 15 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 15 E C 2.308 178.836 176.600 -0.120 0.000 0.988 15 E CA 1.351 57.713 56.400 -0.064 0.000 0.811 15 E CB -0.656 29.002 29.700 -0.070 0.000 0.746 15 E HN 0.394 nan 8.360 nan 0.000 0.466 16 R N -0.095 120.258 120.500 -0.243 0.000 2.075 16 R HA 0.107 4.447 4.340 -0.000 0.000 0.232 16 R C 2.393 178.458 176.300 -0.392 0.000 1.126 16 R CA 1.230 57.005 56.100 -0.541 0.000 0.963 16 R CB -0.648 29.122 30.300 -0.883 0.000 0.858 16 R HN 0.478 nan 8.270 nan 0.000 0.435 17 L N 0.207 121.375 121.223 -0.091 0.000 2.042 17 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 17 L C 2.339 179.430 176.870 0.368 0.000 1.076 17 L CA 1.621 56.638 54.840 0.296 0.000 0.749 17 L CB -0.473 41.784 42.059 0.330 0.000 0.893 17 L HN 0.345 nan 8.230 nan 0.000 0.432 18 Q N -0.474 119.432 119.800 0.177 0.000 2.364 18 Q HA -0.157 4.183 4.340 -0.000 0.000 0.209 18 Q C 2.279 178.328 176.000 0.080 0.000 0.977 18 Q CA 1.534 57.406 55.803 0.114 0.000 0.885 18 Q CB -0.092 28.683 28.738 0.061 0.000 0.941 18 Q HN 0.609 nan 8.270 nan 0.000 0.464 19 S N -0.604 115.156 115.700 0.099 0.000 2.481 19 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 19 S C 0.836 175.551 174.600 0.192 0.000 0.996 19 S CA 0.259 58.536 58.200 0.128 0.000 0.942 19 S CB -0.237 63.045 63.200 0.136 0.000 0.768 19 S HN 0.209 nan 8.310 nan 0.000 0.520 20 V N -1.175 118.887 119.914 0.247 0.000 3.074 20 V HA 0.843 4.962 4.120 -0.000 0.000 0.314 20 V C 0.588 176.661 176.094 -0.035 0.000 1.117 20 V CA -0.227 62.202 62.300 0.215 0.000 1.014 20 V CB 1.709 33.772 31.823 0.400 0.000 1.057 20 V HN 0.234 nan 8.190 nan 0.000 0.438 21 S N 1.478 117.119 115.700 -0.098 0.000 2.526 21 S HA 0.374 4.844 4.470 -0.000 0.000 0.220 21 S C 0.044 174.554 174.600 -0.151 0.000 1.017 21 S CA 0.054 58.027 58.200 -0.379 0.000 0.930 21 S CB 0.219 63.320 63.200 -0.165 0.000 0.856 21 S HN 0.892 nan 8.310 nan 0.000 0.497 22 L N 1.663 123.012 121.223 0.210 0.000 2.325 22 L HA 0.872 5.212 4.340 -0.000 0.000 0.278 22 L C 0.022 177.176 176.870 0.474 0.000 1.023 22 L CA 0.277 55.323 54.840 0.344 0.000 0.811 22 L CB 1.381 43.603 42.059 0.273 0.000 1.249 22 L HN 0.328 nan 8.230 nan 0.000 0.431 23 G N 3.288 112.277 108.800 0.315 0.000 2.606 23 G HA2 0.692 4.652 3.960 -0.000 0.000 0.300 23 G HA3 0.692 4.652 3.960 -0.000 0.000 0.300 23 G C -1.766 173.007 174.900 -0.212 0.000 1.360 23 G CA -0.897 44.145 45.100 -0.096 0.000 0.783 23 G HN 0.478 nan 8.290 nan 0.000 0.484 24 R N -1.455 118.762 120.500 -0.473 0.000 2.744 24 R HA 0.729 5.069 4.340 -0.000 0.000 0.279 24 R C -1.025 175.038 176.300 -0.395 0.000 0.977 24 R CA -0.701 55.209 56.100 -0.317 0.000 0.906 24 R CB 2.391 32.541 30.300 -0.250 0.000 1.197 24 R HN 0.398 nan 8.270 nan 0.000 0.463 25 V N 2.355 122.089 119.914 -0.300 0.000 2.448 25 V HA 0.434 4.553 4.120 -0.000 0.000 0.295 25 V C -0.621 175.149 176.094 -0.541 0.000 1.025 25 V CA -0.855 61.276 62.300 -0.282 0.000 0.859 25 V CB 1.968 33.740 31.823 -0.085 0.000 0.988 25 V HN 0.471 nan 8.190 nan 0.000 0.431 26 V N 6.058 125.772 119.914 -0.333 0.000 2.407 26 V HA 0.551 4.670 4.120 -0.000 0.000 0.278 26 V C 0.008 175.963 176.094 -0.231 0.000 1.037 26 V CA -0.456 61.659 62.300 -0.307 0.000 0.900 26 V CB 1.632 33.345 31.823 -0.184 0.000 0.983 26 V HN 0.740 nan 8.190 nan 0.000 0.459 27 V N 2.938 122.712 119.914 -0.233 0.000 2.715 27 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 27 V C -0.447 175.618 176.094 -0.048 0.000 1.054 27 V CA -1.092 61.151 62.300 -0.094 0.000 0.928 27 V CB 1.865 33.684 31.823 -0.007 0.000 1.007 27 V HN 0.875 nan 8.190 nan 0.000 0.437 28 R N 2.294 122.784 120.500 -0.018 0.000 2.393 28 R HA 0.818 5.158 4.340 -0.000 0.000 0.315 28 R C -0.365 175.940 176.300 0.009 0.000 0.952 28 R CA -0.189 55.907 56.100 -0.006 0.000 0.842 28 R CB 1.583 31.880 30.300 -0.005 0.000 1.163 28 R HN 1.099 nan 8.270 nan 0.000 0.450 29 R N 3.306 123.814 120.500 0.013 0.000 2.415 29 R HA 0.374 4.714 4.340 -0.000 0.000 0.292 29 R C 0.414 176.723 176.300 0.015 0.000 1.295 29 R CA 0.063 56.174 56.100 0.018 0.000 1.137 29 R CB 0.320 30.635 30.300 0.025 0.000 1.135 29 R HN 1.056 nan 8.270 nan 0.000 0.560 30 S N 0.336 116.045 115.700 0.015 0.000 4.059 30 S HA -0.335 4.135 4.470 -0.000 0.000 0.624 30 S C 1.341 175.947 174.600 0.009 0.000 2.019 30 S CA 2.846 61.053 58.200 0.013 0.000 4.197 30 S CB -1.382 61.826 63.200 0.014 0.000 0.215 30 S HN 1.861 nan 8.310 nan 0.000 0.609 31 D N 2.327 122.732 120.400 0.008 0.000 2.344 31 D HA 0.493 5.133 4.640 -0.000 0.000 0.242 31 D C 0.532 176.835 176.300 0.005 0.000 1.159 31 D CA 1.117 55.120 54.000 0.006 0.000 0.859 31 D CB -0.360 40.443 40.800 0.006 0.000 0.925 31 D HN 0.596 nan 8.370 nan 0.000 0.510 35 I N 1.574 122.035 120.570 -0.181 0.000 2.545 35 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 35 I C -1.612 174.380 176.117 -0.208 0.000 1.040 35 I CA -0.747 60.356 61.300 -0.329 0.000 1.068 35 I CB 1.250 39.137 38.000 -0.189 0.000 1.251 35 I HN 0.317 nan 8.210 nan 0.000 0.424 36 F N 6.039 125.961 119.950 -0.046 0.000 2.596 36 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 36 F C -2.917 172.822 175.800 -0.102 0.000 1.116 36 F CA -2.703 55.261 58.000 -0.060 0.000 0.957 36 F CB 0.616 39.584 39.000 -0.054 0.000 1.250 36 F HN 0.129 nan 8.300 nan 0.000 0.444 37 P HA 0.403 nan 4.420 nan 0.000 0.275 37 P C -0.922 176.278 177.300 -0.167 0.000 1.228 37 P CA -0.252 62.796 63.100 -0.088 0.000 0.786 37 P CB 1.982 33.593 31.700 -0.147 0.000 0.927 38 V N -0.458 119.400 119.914 -0.093 0.000 2.925 38 V HA 0.528 4.647 4.120 -0.000 0.000 0.311 38 V C -0.471 175.643 176.094 0.034 0.000 1.104 38 V CA -1.063 61.210 62.300 -0.046 0.000 0.954 38 V CB 2.082 34.017 31.823 0.186 0.000 1.022 38 V HN 0.419 nan 8.190 nan 0.000 0.427 39 N N 2.279 120.961 118.700 -0.029 0.000 2.499 39 N HA 0.669 5.409 4.740 -0.000 0.000 0.281 39 N C -1.149 174.507 175.510 0.242 0.000 1.098 39 N CA -0.032 53.068 53.050 0.082 0.000 0.979 39 N CB 1.753 40.239 38.487 -0.001 0.000 1.121 39 N HN 0.792 nan 8.380 nan 0.000 0.466 40 F N 0.697 120.731 119.950 0.140 0.000 2.664 40 F HA 0.751 5.278 4.527 -0.000 0.000 0.317 40 F C -1.536 174.344 175.800 0.133 0.000 1.108 40 F CA -1.131 56.963 58.000 0.157 0.000 0.957 40 F CB 0.990 40.116 39.000 0.210 0.000 1.365 40 F HN 0.221 nan 8.300 nan 0.000 0.475 41 I N 1.740 122.443 120.570 0.221 0.000 2.722 41 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 41 I C -1.616 174.685 176.117 0.308 0.000 1.161 41 I CA -0.860 60.505 61.300 0.107 0.000 1.032 41 I CB 2.343 40.370 38.000 0.045 0.000 1.244 41 I HN 0.614 nan 8.210 nan 0.000 0.421 42 V N 5.730 125.791 119.914 0.246 0.000 2.427 42 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 42 V C -0.863 175.337 176.094 0.177 0.000 1.034 42 V CA -0.330 62.098 62.300 0.212 0.000 0.893 42 V CB 1.445 33.378 31.823 0.184 0.000 0.982 42 V HN 0.789 nan 8.190 nan 0.000 0.452 43 D N 2.937 123.467 120.400 0.217 0.000 2.891 43 D HA 0.375 5.014 4.640 -0.000 0.000 0.224 43 D C -0.383 176.042 176.300 0.210 0.000 1.321 43 D CA -0.601 53.535 54.000 0.225 0.000 0.929 43 D CB 0.924 41.897 40.800 0.289 0.000 1.551 43 D HN 0.541 nan 8.370 nan 0.000 0.574 44 K N 2.916 123.396 120.400 0.132 0.000 3.148 44 K HA -0.175 4.145 4.320 -0.000 0.000 0.267 44 K C 0.897 177.527 176.600 0.051 0.000 0.996 44 K CA 0.682 57.019 56.287 0.083 0.000 0.737 44 K CB -1.523 31.027 32.500 0.082 0.000 1.308 44 K HN 0.952 nan 8.250 nan 0.000 0.470 45 G N -1.610 107.213 108.800 0.038 0.000 2.189 45 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 45 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 45 G C 0.146 175.026 174.900 -0.034 0.000 0.975 45 G CA 0.454 45.555 45.100 0.002 0.000 0.644 45 G HN 0.973 nan 8.290 nan 0.000 0.537 46 A N -0.480 122.319 122.820 -0.034 0.000 2.355 46 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 46 A C -0.061 177.409 177.584 -0.189 0.000 1.117 46 A CA -0.711 51.228 52.037 -0.163 0.000 0.785 46 A CB 1.114 19.961 19.000 -0.255 0.000 1.254 46 A HN 0.657 nan 8.150 nan 0.000 0.453 47 I N 1.522 121.899 120.570 -0.322 0.000 2.336 47 I HA 0.321 4.490 4.170 -0.000 0.000 0.292 47 I C -1.187 174.740 176.117 -0.317 0.000 0.991 47 I CA -0.230 60.896 61.300 -0.289 0.000 1.227 47 I CB 0.920 38.536 38.000 -0.641 0.000 1.366 47 I HN 0.609 nan 8.210 nan 0.000 0.466 48 Y N 6.568 126.894 120.300 0.044 0.000 2.377 48 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 48 Y C 0.161 176.169 175.900 0.180 0.000 1.011 48 Y CA -0.843 57.318 58.100 0.101 0.000 1.093 48 Y CB 1.866 40.369 38.460 0.072 0.000 1.201 48 Y HN 0.387 nan 8.280 nan 0.000 0.455 49 I N 0.231 121.020 120.570 0.365 0.000 2.828 49 I HA 0.720 4.890 4.170 -0.000 0.000 0.302 49 I C -1.208 175.084 176.117 0.292 0.000 1.101 49 I CA -1.294 60.187 61.300 0.302 0.000 1.031 49 I CB 2.559 40.702 38.000 0.240 0.000 1.231 49 I HN 0.566 nan 8.210 nan 0.000 0.427 50 R N 2.961 123.553 120.500 0.153 0.000 2.445 50 R HA 0.664 5.004 4.340 -0.000 0.000 0.308 50 R C -1.035 175.237 176.300 -0.048 0.000 0.961 50 R CA -0.163 55.923 56.100 -0.024 0.000 0.862 50 R CB 1.907 32.102 30.300 -0.176 0.000 1.144 50 R HN 0.946 nan 8.270 nan 0.000 0.447 51 T N 1.652 116.177 114.554 -0.048 0.000 2.888 51 T HA 0.704 5.054 4.350 -0.000 0.000 0.288 51 T C -0.960 173.723 174.700 -0.029 0.000 1.063 51 T CA -0.436 61.628 62.100 -0.059 0.000 1.010 51 T CB 1.459 70.284 68.868 -0.071 0.000 1.214 51 T HN 0.722 nan 8.240 nan 0.000 0.533 52 A N 1.164 123.958 122.820 -0.043 0.000 2.302 52 A HA 0.744 5.064 4.320 -0.000 0.000 0.285 52 A C 0.633 178.203 177.584 -0.024 0.000 1.105 52 A CA 0.081 52.109 52.037 -0.015 0.000 0.816 52 A CB -0.160 18.825 19.000 -0.025 0.000 1.067 52 A HN 1.147 nan 8.150 nan 0.000 0.489 63 N N 1.362 120.061 118.700 -0.003 0.000 2.482 63 N HA 0.171 4.911 4.740 -0.000 0.000 0.260 63 N C 0.900 176.409 175.510 -0.003 0.000 1.236 63 N CA -0.241 52.831 53.050 0.036 0.000 0.938 63 N CB 0.978 39.497 38.487 0.053 0.000 1.128 63 N HN 0.661 nan 8.380 nan 0.000 0.448 64 H N -0.395 118.686 119.070 0.019 0.000 2.495 64 H HA 0.014 4.569 4.556 -0.000 0.000 0.287 64 H C -0.437 174.898 175.328 0.011 0.000 1.033 64 H CA 0.652 56.711 56.048 0.018 0.000 1.307 64 H CB 0.502 30.272 29.762 0.013 0.000 1.401 64 H HN 0.435 nan 8.280 nan 0.000 0.555 65 D N 2.030 122.495 120.400 0.107 0.000 2.316 65 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 65 D C 0.279 176.595 176.300 0.027 0.000 1.171 65 D CA 0.030 54.063 54.000 0.056 0.000 0.856 65 D CB 1.949 42.774 40.800 0.042 0.000 1.090 65 D HN 0.042 nan 8.370 nan 0.000 0.476 66 V N 0.168 120.094 119.914 0.019 0.000 3.046 66 V HA 0.640 4.759 4.120 -0.000 0.000 0.316 66 V C -0.521 175.576 176.094 0.006 0.000 1.104 66 V CA -1.010 61.291 62.300 0.002 0.000 1.006 66 V CB 1.994 33.823 31.823 0.009 0.000 1.058 66 V HN 0.289 nan 8.190 nan 0.000 0.440 67 L N 2.476 123.690 121.223 -0.015 0.000 2.325 67 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 67 L C -0.886 175.999 176.870 0.026 0.000 1.023 67 L CA -0.271 54.567 54.840 -0.003 0.000 0.811 67 L CB 1.709 43.743 42.059 -0.042 0.000 1.249 67 L HN 0.791 nan 8.230 nan 0.000 0.431 68 F N 2.718 122.606 119.950 -0.104 0.000 2.520 68 F HA 0.532 5.059 4.527 -0.000 0.000 0.322 68 F C -0.411 175.321 175.800 -0.113 0.000 1.103 68 F CA -0.252 57.667 58.000 -0.135 0.000 0.926 68 F CB 1.620 40.523 39.000 -0.163 0.000 1.154 68 F HN 0.399 nan 8.300 nan 0.000 0.453 69 E N 4.269 123.945 120.200 -0.872 0.000 2.314 69 E HA 0.733 5.083 4.350 -0.000 0.000 0.272 69 E C -2.029 174.163 176.600 -0.681 0.000 0.884 69 E CA -0.845 55.236 56.400 -0.533 0.000 0.753 69 E CB 2.109 31.636 29.700 -0.289 0.000 1.213 69 E HN 0.876 nan 8.360 nan 0.000 0.432 70 A N 3.286 125.946 122.820 -0.266 0.000 2.520 70 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 70 A C -1.522 176.090 177.584 0.046 0.000 1.051 70 A CA -0.603 51.400 52.037 -0.057 0.000 0.690 70 A CB 1.351 20.472 19.000 0.201 0.000 1.281 70 A HN 0.709 nan 8.150 nan 0.000 0.402 71 D N 0.056 120.319 120.400 -0.228 0.000 2.643 71 D HA 0.735 5.375 4.640 -0.000 0.000 0.283 71 D C -0.692 175.045 176.300 -0.939 0.000 1.242 71 D CA -0.408 53.214 54.000 -0.629 0.000 0.863 71 D CB 1.140 41.758 40.800 -0.303 0.000 1.382 71 D HN 0.589 nan 8.370 nan 0.000 0.444 72 E N -0.600 118.925 120.200 -1.125 0.000 2.388 72 E HA 0.488 4.838 4.350 -0.000 0.000 0.282 72 E C -1.991 174.296 176.600 -0.521 0.000 1.026 72 E CA -0.917 55.013 56.400 -0.783 0.000 0.820 72 E CB 2.240 31.425 29.700 -0.859 0.000 1.226 72 E HN 0.327 nan 8.360 nan 0.000 0.432 73 V N 3.857 123.614 119.914 -0.262 0.000 2.376 73 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 73 V C -0.534 175.520 176.094 -0.067 0.000 1.015 73 V CA -0.527 61.690 62.300 -0.138 0.000 0.834 73 V CB 1.479 33.236 31.823 -0.110 0.000 1.001 73 V HN 0.530 nan 8.190 nan 0.000 0.428 74 K N 4.038 124.432 120.400 -0.010 0.000 2.553 74 K HA 0.404 4.724 4.320 -0.000 0.000 0.250 74 K C -0.651 175.981 176.600 0.054 0.000 0.953 74 K CA -0.430 55.875 56.287 0.030 0.000 0.800 74 K CB 1.433 33.971 32.500 0.063 0.000 1.243 74 K HN 0.830 nan 8.250 nan 0.000 0.435 75 D N 2.820 123.244 120.400 0.040 0.000 2.740 75 D HA -0.204 4.436 4.640 -0.000 0.000 0.231 75 D C 0.579 176.908 176.300 0.047 0.000 1.194 75 D CA 1.408 55.433 54.000 0.042 0.000 0.673 75 D CB -1.736 39.092 40.800 0.045 0.000 0.995 75 D HN 1.040 nan 8.370 nan 0.000 0.411 76 G N -1.824 107.000 108.800 0.039 0.000 2.179 76 G HA2 0.070 4.030 3.960 -0.000 0.000 0.257 76 G HA3 0.070 4.030 3.960 -0.000 0.000 0.257 76 G C 0.337 175.279 174.900 0.069 0.000 1.010 76 G CA 0.939 46.065 45.100 0.044 0.000 0.736 76 G HN 1.512 nan 8.290 nan 0.000 0.513 77 K N -1.165 119.287 120.400 0.087 0.000 2.541 77 K HA 1.012 5.331 4.320 -0.000 0.000 0.250 77 K C -0.157 176.534 176.600 0.151 0.000 0.950 77 K CA 0.562 56.932 56.287 0.139 0.000 0.805 77 K CB 1.700 34.293 32.500 0.156 0.000 1.166 77 K HN 1.895 nan 8.250 nan 0.000 0.430 78 A N 2.423 125.356 122.820 0.188 0.000 2.330 78 A HA 1.025 5.345 4.320 -0.000 0.000 0.329 78 A C -0.698 177.111 177.584 0.376 0.000 1.135 78 A CA -0.655 51.458 52.037 0.127 0.000 0.817 78 A CB 0.697 19.702 19.000 0.009 0.000 1.269 78 A HN 1.498 nan 8.150 nan 0.000 0.469 79 W N -0.313 121.115 121.300 0.214 0.000 3.153 79 W HA 0.638 5.298 4.660 -0.000 0.000 0.316 79 W C -1.211 175.417 176.519 0.181 0.000 1.255 79 W CA -0.251 57.243 57.345 0.248 0.000 1.192 79 W CB 0.753 30.303 29.460 0.149 0.000 1.400 79 W HN 1.270 nan 8.180 nan 0.000 0.568 80 S N 0.409 116.490 115.700 0.634 0.000 2.541 80 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 80 S C -1.780 173.088 174.600 0.446 0.000 1.133 80 S CA -0.790 57.675 58.200 0.441 0.000 0.876 80 S CB 2.167 65.498 63.200 0.218 0.000 1.105 80 S HN 0.604 nan 8.310 nan 0.000 0.470 81 V N 1.907 122.039 119.914 0.364 0.000 2.525 81 V HA 0.563 4.683 4.120 -0.000 0.000 0.299 81 V C -0.777 175.405 176.094 0.146 0.000 1.034 81 V CA -0.596 61.847 62.300 0.239 0.000 0.863 81 V CB 1.697 33.670 31.823 0.250 0.000 0.999 81 V HN 0.876 nan 8.190 nan 0.000 0.423 82 V N 5.494 125.470 119.914 0.104 0.000 2.483 82 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 82 V C -0.332 175.812 176.094 0.083 0.000 1.035 82 V CA -0.543 61.795 62.300 0.064 0.000 0.896 82 V CB 2.095 33.941 31.823 0.038 0.000 0.986 82 V HN 0.601 nan 8.190 nan 0.000 0.447 83 V N 5.358 125.334 119.914 0.105 0.000 2.588 83 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 83 V C -0.181 175.953 176.094 0.067 0.000 1.042 83 V CA -0.869 61.489 62.300 0.095 0.000 0.877 83 V CB 2.152 34.055 31.823 0.132 0.000 0.996 83 V HN 0.821 nan 8.190 nan 0.000 0.425 84 R N 2.652 123.172 120.500 0.034 0.000 2.312 84 R HA 0.856 5.196 4.340 -0.000 0.000 0.311 84 R C -0.327 175.980 176.300 0.011 0.000 1.004 84 R CA -0.129 55.983 56.100 0.021 0.000 0.902 84 R CB 1.788 32.096 30.300 0.013 0.000 1.073 84 R HN 0.900 nan 8.270 nan 0.000 0.457 85 A N 1.468 124.294 122.820 0.010 0.000 2.609 85 A HA 0.548 4.868 4.320 -0.000 0.000 0.291 85 A C -1.041 176.547 177.584 0.007 0.000 1.096 85 A CA -0.792 51.241 52.037 -0.006 0.000 0.684 85 A CB 1.880 20.861 19.000 -0.033 0.000 1.282 85 A HN 0.528 nan 8.150 nan 0.000 0.412 86 T N 1.552 116.108 114.554 0.003 0.000 2.767 86 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 86 T C 0.114 174.834 174.700 0.033 0.000 0.963 86 T CA 0.337 62.458 62.100 0.036 0.000 1.019 86 T CB 1.259 70.144 68.868 0.029 0.000 0.923 86 T HN 1.325 nan 8.240 nan 0.000 0.468 87 A N 3.812 126.674 122.820 0.070 0.000 2.292 87 A HA 0.695 5.015 4.320 -0.000 0.000 0.319 87 A C -0.053 177.605 177.584 0.124 0.000 1.206 87 A CA -0.868 51.201 52.037 0.052 0.000 0.835 87 A CB 0.477 19.492 19.000 0.025 0.000 1.164 87 A HN 0.911 nan 8.150 nan 0.000 0.505 88 E N 2.699 122.957 120.200 0.096 0.000 2.290 88 E HA 0.491 4.840 4.350 -0.000 0.000 0.274 88 E C -1.156 175.509 176.600 0.107 0.000 0.889 88 E CA -0.930 55.553 56.400 0.139 0.000 0.760 88 E CB 1.177 30.954 29.700 0.128 0.000 1.206 88 E HN 0.343 nan 8.360 nan 0.000 0.419 89 I N 2.696 123.332 120.570 0.110 0.000 2.618 89 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 89 I C 0.258 176.454 176.117 0.132 0.000 1.146 89 I CA -0.513 60.854 61.300 0.113 0.000 1.425 89 I CB 0.786 38.836 38.000 0.083 0.000 1.383 89 I HN 0.499 nan 8.210 nan 0.000 0.562 90 V N 8.922 128.944 119.914 0.180 0.000 2.439 90 V HA 0.162 4.281 4.120 -0.000 0.000 0.271 90 V C 1.318 177.499 176.094 0.145 0.000 1.040 90 V CA 0.013 62.425 62.300 0.188 0.000 1.002 90 V CB 0.367 32.355 31.823 0.275 0.000 1.000 90 V HN 0.720 nan 8.190 nan 0.000 0.477 91 R N 2.738 123.301 120.500 0.104 0.000 2.342 91 R HA 0.204 4.544 4.340 -0.000 0.000 0.204 91 R C 1.030 177.366 176.300 0.059 0.000 0.882 91 R CA 0.259 56.402 56.100 0.072 0.000 1.041 91 R CB 0.225 30.559 30.300 0.057 0.000 1.188 91 R HN 0.585 nan 8.270 nan 0.000 0.598 92 K N 1.470 121.906 120.400 0.061 0.000 2.419 92 K HA 0.049 4.368 4.320 -0.000 0.000 0.282 92 K C 0.785 177.417 176.600 0.054 0.000 1.056 92 K CA 0.148 56.463 56.287 0.047 0.000 1.035 92 K CB -0.225 32.300 32.500 0.041 0.000 0.921 92 K HN 0.035 nan 8.250 nan 0.000 0.472 93 L N 2.147 123.395 121.223 0.042 0.000 2.191 93 L HA -0.110 4.229 4.340 -0.000 0.000 0.212 93 L C 2.316 179.215 176.870 0.048 0.000 1.103 93 L CA 2.235 57.101 54.840 0.044 0.000 0.769 93 L CB -0.396 41.679 42.059 0.028 0.000 0.908 93 L HN 0.952 nan 8.230 nan 0.000 0.438 94 D N -0.717 119.707 120.400 0.039 0.000 2.117 94 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 94 D C 1.751 178.084 176.300 0.055 0.000 0.982 94 D CA 1.218 55.241 54.000 0.038 0.000 0.828 94 D CB -0.298 40.513 40.800 0.019 0.000 0.967 94 D HN 0.392 nan 8.370 nan 0.000 0.464 95 E N 0.276 120.509 120.200 0.055 0.000 2.077 95 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 95 E C 2.317 178.955 176.600 0.064 0.000 0.989 95 E CA 0.813 57.258 56.400 0.074 0.000 0.800 95 E CB -0.148 29.606 29.700 0.089 0.000 0.746 95 E HN 0.433 nan 8.360 nan 0.000 0.452 96 I N 1.305 121.924 120.570 0.081 0.000 2.163 96 I HA -0.300 3.869 4.170 -0.000 0.000 0.243 96 I C 2.599 178.761 176.117 0.074 0.000 1.085 96 I CA 1.022 62.393 61.300 0.118 0.000 1.347 96 I CB -0.427 37.678 38.000 0.175 0.000 1.044 96 I HN 0.101 nan 8.210 nan 0.000 0.408 97 A N 0.287 123.151 122.820 0.073 0.000 1.908 97 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 97 A C 2.315 179.915 177.584 0.027 0.000 1.181 97 A CA 1.792 53.867 52.037 0.062 0.000 0.627 97 A CB -1.103 17.934 19.000 0.062 0.000 0.818 97 A HN 0.543 nan 8.150 nan 0.000 0.445 98 Y N 0.611 120.851 120.300 -0.101 0.000 2.181 98 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 98 Y C 2.624 178.357 175.900 -0.279 0.000 1.146 98 Y CA 1.201 59.208 58.100 -0.154 0.000 1.164 98 Y CB -0.580 37.794 38.460 -0.143 0.000 0.982 98 Y HN 0.305 nan 8.280 nan 0.000 0.515 99 A N 0.195 122.737 122.820 -0.463 0.000 1.940 99 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 99 A C 1.929 179.118 177.584 -0.658 0.000 1.176 99 A CA 2.042 53.516 52.037 -0.939 0.000 0.631 99 A CB -0.841 17.189 19.000 -1.616 0.000 0.814 99 A HN 0.581 nan 8.150 nan 0.000 0.446 100 D N -0.413 119.847 120.400 -0.233 0.000 2.218 100 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 100 D C 2.217 178.457 176.300 -0.100 0.000 0.976 100 D CA 1.906 55.924 54.000 0.031 0.000 0.853 100 D CB -0.531 40.354 40.800 0.141 0.000 0.939 100 D HN 0.672 nan 8.370 nan 0.000 0.481 101 T N -1.192 113.220 114.554 -0.235 0.000 2.962 101 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 101 T C 1.251 175.787 174.700 -0.273 0.000 1.088 101 T CA 0.161 62.113 62.100 -0.247 0.000 1.127 101 T CB -0.310 68.377 68.868 -0.302 0.000 0.883 101 T HN 0.015 nan 8.240 nan 0.000 0.493 102 L N 2.053 123.063 121.223 -0.355 0.000 2.367 102 L HA 0.492 4.832 4.340 -0.000 0.000 0.275 102 L C 0.932 177.717 176.870 -0.141 0.000 1.129 102 L CA -0.372 54.301 54.840 -0.278 0.000 0.839 102 L CB 0.101 41.946 42.059 -0.355 0.000 1.133 102 L HN 0.343 nan 8.230 nan 0.000 0.453 103 E N 4.854 124.994 120.200 -0.101 0.000 2.081 103 E HA 0.328 4.678 4.350 -0.000 0.000 0.270 103 E C -0.746 175.827 176.600 -0.044 0.000 1.180 103 E CA -0.265 56.098 56.400 -0.061 0.000 0.926 103 E CB 0.531 30.200 29.700 -0.052 0.000 1.035 103 E HN 0.412 nan 8.360 nan 0.000 0.418 104 L N 2.259 123.470 121.223 -0.021 0.000 2.485 104 L HA 0.566 4.906 4.340 -0.000 0.000 0.260 104 L C 0.073 176.938 176.870 -0.007 0.000 0.998 104 L CA -0.542 54.305 54.840 0.011 0.000 0.883 104 L CB 1.562 43.673 42.059 0.088 0.000 1.196 104 L HN 0.397 nan 8.230 nan 0.000 0.443 105 K N 6.037 126.435 120.400 -0.002 0.000 2.357 105 K HA 0.715 5.035 4.320 -0.000 0.000 0.251 105 K C -2.745 173.879 176.600 0.040 0.000 1.069 105 K CA -1.371 54.920 56.287 0.007 0.000 0.994 105 K CB -0.228 32.286 32.500 0.024 0.000 1.411 105 K HN 0.508 nan 8.250 nan 0.000 0.450 106 P HA 0.134 nan 4.420 nan 0.000 0.272 106 P C 0.262 177.652 177.300 0.151 0.000 1.230 106 P CA -0.567 62.538 63.100 0.009 0.000 0.788 106 P CB 0.623 32.292 31.700 -0.051 0.000 0.949 107 W N 0.919 122.220 121.300 0.001 0.000 2.317 107 W HA -0.053 4.607 4.660 -0.000 0.000 0.318 107 W C 1.048 177.559 176.519 -0.014 0.000 1.227 107 W CA 0.866 58.210 57.345 -0.001 0.000 1.269 107 W CB -1.082 28.383 29.460 0.009 0.000 1.155 107 W HN 0.185 nan 8.180 nan 0.000 0.484 108 I N 1.876 122.574 120.570 0.214 0.000 2.495 108 I HA 0.142 4.312 4.170 -0.000 0.000 0.277 108 I C -1.867 174.274 176.117 0.041 0.000 1.045 108 I CA -1.667 59.696 61.300 0.104 0.000 1.135 108 I CB 1.321 39.381 38.000 0.099 0.000 1.241 108 I HN -0.395 nan 8.210 nan 0.000 0.469 109 P HA 0.307 nan 4.420 nan 0.000 0.276 109 P C -0.464 176.823 177.300 -0.021 0.000 1.244 109 P CA -0.040 63.035 63.100 -0.042 0.000 0.801 109 P CB 1.303 32.960 31.700 -0.071 0.000 1.006 110 T N -1.446 113.097 114.554 -0.019 0.000 2.916 110 T HA 0.300 4.650 4.350 -0.000 0.000 0.292 110 T C 1.190 175.949 174.700 0.097 0.000 1.055 110 T CA -0.908 61.211 62.100 0.032 0.000 1.009 110 T CB 0.803 69.693 68.868 0.037 0.000 1.118 110 T HN -0.002 nan 8.240 nan 0.000 0.497 111 L N -0.387 120.892 121.223 0.095 0.000 2.017 111 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 111 L C 1.242 178.218 176.870 0.177 0.000 1.073 111 L CA 1.755 56.673 54.840 0.130 0.000 0.745 111 L CB -1.259 40.839 42.059 0.064 0.000 0.894 111 L HN 0.724 nan 8.230 nan 0.000 0.432 112 K N 0.092 120.548 120.400 0.094 0.000 2.227 112 K HA 0.325 4.645 4.320 -0.000 0.000 0.280 112 K C -1.040 175.600 176.600 0.067 0.000 1.041 112 K CA -0.197 56.089 56.287 -0.001 0.000 0.905 112 K CB 0.470 32.956 32.500 -0.023 0.000 1.068 112 K HN 0.101 nan 8.250 nan 0.000 0.470 113 Y N -0.431 119.815 120.300 -0.091 0.000 2.581 113 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 113 Y C -1.128 174.668 175.900 -0.172 0.000 1.108 113 Y CA -1.316 56.697 58.100 -0.145 0.000 1.033 113 Y CB 1.117 39.454 38.460 -0.205 0.000 1.318 113 Y HN 0.490 nan 8.280 nan 0.000 0.459 114 N N 0.605 119.295 118.700 -0.017 0.000 2.384 114 N HA 0.488 5.228 4.740 -0.000 0.000 0.301 114 N C -2.015 173.474 175.510 -0.034 0.000 1.133 114 N CA -0.825 52.206 53.050 -0.032 0.000 0.853 114 N CB 1.467 39.959 38.487 0.009 0.000 1.241 114 N HN 0.528 nan 8.380 nan 0.000 0.502 115 Y N 0.321 120.726 120.300 0.176 0.000 2.341 115 Y HA 0.452 5.002 4.550 -0.000 0.000 0.337 115 Y C -0.292 175.713 175.900 0.174 0.000 1.014 115 Y CA -0.748 57.476 58.100 0.205 0.000 1.111 115 Y CB 1.210 39.812 38.460 0.237 0.000 1.194 115 Y HN 0.126 nan 8.280 nan 0.000 0.462 116 V N 4.488 124.603 119.914 0.335 0.000 2.384 116 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 116 V C -0.328 175.849 176.094 0.139 0.000 1.020 116 V CA -1.152 61.266 62.300 0.197 0.000 0.850 116 V CB 1.481 33.385 31.823 0.134 0.000 0.987 116 V HN 0.648 nan 8.190 nan 0.000 0.436 117 R N 5.286 125.806 120.500 0.034 0.000 2.207 117 R HA 0.581 4.921 4.340 -0.000 0.000 0.334 117 R C -0.963 175.233 176.300 -0.174 0.000 1.013 117 R CA -0.355 55.608 56.100 -0.230 0.000 0.858 117 R CB 0.596 30.758 30.300 -0.231 0.000 1.094 117 R HN 0.734 nan 8.270 nan 0.000 0.457 118 I N 5.756 126.181 120.570 -0.242 0.000 2.307 118 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 118 I C -0.549 175.442 176.117 -0.211 0.000 1.021 118 I CA -0.997 60.196 61.300 -0.177 0.000 1.224 118 I CB 1.736 39.618 38.000 -0.198 0.000 1.376 118 I HN 0.340 nan 8.210 nan 0.000 0.470 119 V N 8.623 128.457 119.914 -0.133 0.000 2.333 119 V HA 0.250 4.370 4.120 -0.000 0.000 0.274 119 V C -2.181 173.864 176.094 -0.081 0.000 1.028 119 V CA -1.931 60.301 62.300 -0.114 0.000 0.851 119 V CB 0.877 32.653 31.823 -0.078 0.000 1.000 119 V HN 0.554 nan 8.190 nan 0.000 0.456 120 P HA 0.139 nan 4.420 nan 0.000 0.262 120 P C 0.217 177.497 177.300 -0.033 0.000 1.199 120 P CA 0.248 63.315 63.100 -0.056 0.000 0.763 120 P CB 0.543 32.208 31.700 -0.057 0.000 0.790 121 N N 2.006 120.694 118.700 -0.019 0.000 2.258 121 N HA -0.032 4.708 4.740 -0.000 0.000 0.183 121 N C 0.353 175.859 175.510 -0.008 0.000 1.029 121 N CA 0.932 53.975 53.050 -0.012 0.000 0.857 121 N CB 0.162 38.646 38.487 -0.005 0.000 1.008 121 N HN 0.514 nan 8.380 nan 0.000 0.433 122 E N 0.063 120.262 120.200 -0.002 0.000 2.293 122 E HA 0.508 4.858 4.350 -0.000 0.000 0.270 122 E C -1.391 175.215 176.600 0.010 0.000 0.879 122 E CA -0.443 55.958 56.400 0.003 0.000 0.756 122 E CB 1.688 31.391 29.700 0.006 0.000 1.208 122 E HN -0.020 nan 8.360 nan 0.000 0.428 123 I N 2.956 123.532 120.570 0.011 0.000 2.468 123 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 123 I C -0.799 175.331 176.117 0.023 0.000 1.038 123 I CA -0.673 60.639 61.300 0.020 0.000 1.083 123 I CB 2.085 40.090 38.000 0.010 0.000 1.223 123 I HN 0.337 nan 8.210 nan 0.000 0.443 124 T N 4.129 118.706 114.554 0.037 0.000 2.779 124 T HA 0.682 5.031 4.350 -0.000 0.000 0.280 124 T C 0.096 174.831 174.700 0.059 0.000 0.987 124 T CA -0.711 61.412 62.100 0.039 0.000 0.966 124 T CB 1.828 70.721 68.868 0.042 0.000 0.933 124 T HN 0.811 nan 8.240 nan 0.000 0.442 125 G N 2.441 111.268 108.800 0.044 0.000 2.687 125 G HA2 0.674 4.633 3.960 -0.000 0.000 0.301 125 G HA3 0.674 4.633 3.960 -0.000 0.000 0.301 125 G C -1.154 173.767 174.900 0.034 0.000 1.416 125 G CA -0.812 44.324 45.100 0.061 0.000 1.005 125 G HN 0.564 nan 8.290 nan 0.000 0.509 126 R N 0.969 121.518 120.500 0.082 0.000 2.575 126 R HA 0.427 4.767 4.340 -0.000 0.000 0.293 126 R C -1.108 175.186 176.300 -0.010 0.000 0.983 126 R CA -0.778 55.283 56.100 -0.065 0.000 0.887 126 R CB 3.092 33.342 30.300 -0.085 0.000 1.184 126 R HN 0.606 nan 8.270 nan 0.000 0.445 127 E N 3.199 123.282 120.200 -0.195 0.000 2.187 127 E HA 0.403 4.752 4.350 -0.000 0.000 0.268 127 E C -1.385 175.073 176.600 -0.236 0.000 0.896 127 E CA -0.567 55.839 56.400 0.010 0.000 0.766 127 E CB 1.055 30.765 29.700 0.017 0.000 1.142 127 E HN 0.283 nan 8.360 nan 0.000 0.408 128 F N 1.198 121.220 119.950 0.120 0.000 2.532 128 F HA 0.334 4.861 4.527 -0.000 0.000 0.321 128 F C 0.039 175.880 175.800 0.068 0.000 1.089 128 F CA -0.736 57.309 58.000 0.075 0.000 0.926 128 F CB 2.408 41.443 39.000 0.058 0.000 1.168 128 F HN 0.187 nan 8.300 nan 0.000 0.459 129 T N 4.690 119.374 114.554 0.217 0.000 2.781 129 T HA 0.523 4.873 4.350 -0.000 0.000 0.305 129 T C 0.050 174.829 174.700 0.132 0.000 1.001 129 T CA -0.502 61.683 62.100 0.141 0.000 0.950 129 T CB 0.113 69.034 68.868 0.088 0.000 0.955 129 T HN 0.280 nan 8.240 nan 0.000 0.471 130 L N 1.991 123.278 121.223 0.107 0.000 2.456 130 L HA 0.634 4.974 4.340 -0.000 0.000 0.257 130 L C 1.122 178.020 176.870 0.047 0.000 1.162 130 L CA -0.766 54.114 54.840 0.068 0.000 0.808 130 L CB 0.519 42.601 42.059 0.039 0.000 1.136 130 L HN 0.674 nan 8.230 nan 0.000 0.466 131 G N 0.738 109.557 108.800 0.031 0.000 2.522 131 G HA2 0.509 4.469 3.960 -0.000 0.000 0.318 131 G HA3 0.509 4.469 3.960 -0.000 0.000 0.318 131 G C -0.904 174.004 174.900 0.013 0.000 1.192 131 G CA -0.024 45.090 45.100 0.023 0.000 0.988 131 G HN 0.543 nan 8.290 nan 0.000 0.480 132 E N 0.000 120.208 120.200 0.014 0.000 2.725 132 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 132 E CA 0.000 56.405 56.400 0.008 0.000 0.976 132 E CB 0.000 29.704 29.700 0.007 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440