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 1nsl_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXFTCKVNEH ITIRLLEPKD AERLAELIIQ NQQRLGKWLF FAENPSSADT DATA SEQUENCE YRETIIPDWR RQYADLNGIE AGLLYDGSLC GXISLHNLDQ VNRKAEIGYW DATA SEQUENCE IAKEFEGKGI ITAACRKLIT YAFEELELNR VAICAAVGNE KSRAVPERIG DATA SEQUENCE FLEEGKARDG LYVNGXHHDL VYYSLLKREW 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 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.839 174.900 -0.102 0.000 0.946 0 G CA 0.000 45.064 45.100 -0.059 0.000 0.502 3 T N -1.182 113.440 114.554 0.114 0.000 2.754 3 T HA 0.628 4.980 4.350 0.002 0.000 0.296 3 T C -1.696 173.005 174.700 0.003 0.000 1.205 3 T CA -0.978 61.134 62.100 0.020 0.000 1.009 3 T CB 1.996 70.857 68.868 -0.012 0.000 1.368 3 T HN 0.731 nan 8.240 nan 0.000 0.509 4 C N 1.657 120.937 119.300 -0.033 0.000 2.316 4 C HA 0.711 5.172 4.460 0.002 0.000 0.324 4 C C -0.078 174.892 174.990 -0.034 0.000 1.226 4 C CA -0.680 58.318 59.018 -0.034 0.000 1.450 4 C CB -0.567 27.137 27.740 -0.061 0.000 2.123 4 C HN 1.057 nan 8.230 nan 0.000 0.454 5 K N 5.028 125.415 120.400 -0.022 0.000 2.273 5 K HA 0.354 4.675 4.320 0.002 0.000 0.287 5 K C 0.723 177.309 176.600 -0.022 0.000 1.089 5 K CA -0.314 55.955 56.287 -0.030 0.000 0.909 5 K CB 0.841 33.323 32.500 -0.032 0.000 1.123 5 K HN 0.689 nan 8.250 nan 0.000 0.473 6 V N 3.405 123.303 119.914 -0.027 0.000 2.302 6 V HA -0.135 3.987 4.120 0.002 0.000 0.243 6 V C 0.664 176.752 176.094 -0.009 0.000 1.036 6 V CA 1.575 63.867 62.300 -0.013 0.000 1.020 6 V CB -0.894 30.918 31.823 -0.018 0.000 0.657 6 V HN 1.011 nan 8.190 nan 0.000 0.453 7 N N -1.836 116.850 118.700 -0.023 0.000 3.364 7 N HA 0.075 4.816 4.740 0.002 0.000 0.294 7 N C 0.357 175.821 175.510 -0.076 0.000 1.562 7 N CA -0.285 52.746 53.050 -0.032 0.000 0.862 7 N CB 0.741 39.225 38.487 -0.005 0.000 1.691 7 N HN -0.004 nan 8.380 nan 0.000 0.572 8 E N -1.685 118.442 120.200 -0.122 0.000 2.396 8 E HA -0.216 4.136 4.350 0.002 0.000 0.200 8 E C 0.081 176.429 176.600 -0.419 0.000 1.023 8 E CA 1.247 57.493 56.400 -0.256 0.000 0.857 8 E CB -0.040 29.471 29.700 -0.315 0.000 0.775 8 E HN 0.475 nan 8.360 nan 0.000 0.525 9 H N -1.677 117.293 119.070 -0.167 0.000 3.205 9 H HA 0.265 4.823 4.556 0.002 0.000 0.252 9 H C 0.075 175.222 175.328 -0.301 0.000 1.015 9 H CA 0.035 55.889 56.048 -0.323 0.000 1.192 9 H CB 0.947 30.437 29.762 -0.452 0.000 1.474 9 H HN 0.035 nan 8.280 nan 0.000 0.484 10 I N 2.803 123.339 120.570 -0.058 0.000 2.362 10 I HA 0.162 4.334 4.170 0.002 0.000 0.289 10 I C -0.060 176.019 176.117 -0.065 0.000 0.994 10 I CA -0.361 60.909 61.300 -0.050 0.000 1.158 10 I CB 1.733 39.728 38.000 -0.007 0.000 1.315 10 I HN 0.019 nan 8.210 nan 0.000 0.451 11 T N 4.395 118.902 114.554 -0.079 0.000 2.893 11 T HA 0.711 5.062 4.350 0.002 0.000 0.291 11 T C -0.529 174.116 174.700 -0.092 0.000 1.028 11 T CA -0.745 61.308 62.100 -0.077 0.000 0.995 11 T CB 2.003 70.827 68.868 -0.074 0.000 1.051 11 T HN 0.266 nan 8.240 nan 0.000 0.470 12 I N 2.446 122.962 120.570 -0.090 0.000 2.404 12 I HA 0.671 4.843 4.170 0.002 0.000 0.293 12 I C 0.129 176.179 176.117 -0.111 0.000 0.992 12 I CA -1.018 60.215 61.300 -0.112 0.000 1.149 12 I CB 1.762 39.694 38.000 -0.112 0.000 1.315 12 I HN 0.821 nan 8.210 nan 0.000 0.446 13 R N 5.655 126.079 120.500 -0.126 0.000 2.710 13 R HA 0.564 4.905 4.340 0.002 0.000 0.270 13 R C -1.881 174.336 176.300 -0.138 0.000 1.021 13 R CA -0.949 55.080 56.100 -0.119 0.000 0.889 13 R CB 1.428 31.679 30.300 -0.081 0.000 1.243 13 R HN 0.482 nan 8.270 nan 0.000 0.464 14 L N 2.328 123.453 121.223 -0.164 0.000 2.483 14 L HA 0.175 4.516 4.340 0.002 0.000 0.276 14 L C 0.120 176.956 176.870 -0.057 0.000 1.213 14 L CA -0.268 54.477 54.840 -0.158 0.000 0.843 14 L CB 0.468 42.396 42.059 -0.218 0.000 1.107 14 L HN 0.482 nan 8.230 nan 0.000 0.487 15 L N 2.677 123.909 121.223 0.014 0.000 2.456 15 L HA 0.285 4.627 4.340 0.002 0.000 0.257 15 L C -0.056 176.867 176.870 0.088 0.000 1.162 15 L CA -0.156 54.724 54.840 0.066 0.000 0.808 15 L CB 0.629 42.786 42.059 0.165 0.000 1.136 15 L HN 0.593 nan 8.230 nan 0.000 0.466 16 E N 0.596 120.842 120.200 0.077 0.000 2.343 16 E HA 0.270 4.622 4.350 0.002 0.000 0.270 16 E C -2.088 174.559 176.600 0.077 0.000 0.895 16 E CA -1.770 54.674 56.400 0.073 0.000 0.767 16 E CB 1.686 31.412 29.700 0.044 0.000 1.248 16 E HN 0.240 nan 8.360 nan 0.000 0.440 17 P HA -0.301 nan 4.420 nan 0.000 0.218 17 P C 1.035 178.369 177.300 0.055 0.000 1.152 17 P CA 1.775 64.914 63.100 0.064 0.000 0.857 17 P CB 0.063 31.792 31.700 0.048 0.000 0.787 18 K N -1.019 119.406 120.400 0.042 0.000 2.515 18 K HA -0.100 4.221 4.320 0.002 0.000 0.196 18 K C 0.759 177.378 176.600 0.031 0.000 1.038 18 K CA 1.261 57.567 56.287 0.033 0.000 0.967 18 K CB -0.537 31.976 32.500 0.022 0.000 0.780 18 K HN 0.101 nan 8.250 nan 0.000 0.483 19 D N 1.434 121.857 120.400 0.038 0.000 2.355 19 D HA 0.034 4.675 4.640 0.002 0.000 0.218 19 D C 1.741 178.060 176.300 0.031 0.000 1.004 19 D CA 0.654 54.670 54.000 0.027 0.000 0.880 19 D CB 0.328 41.144 40.800 0.028 0.000 0.911 19 D HN 0.396 nan 8.370 nan 0.000 0.528 20 A N 1.627 124.481 122.820 0.055 0.000 1.851 20 A HA -0.272 4.049 4.320 0.002 0.000 0.216 20 A C 2.058 179.665 177.584 0.040 0.000 1.195 20 A CA 1.700 53.778 52.037 0.068 0.000 0.622 20 A CB -0.496 18.582 19.000 0.130 0.000 0.831 20 A HN 0.106 nan 8.150 nan 0.000 0.444 21 E N 0.042 120.267 120.200 0.042 0.000 2.068 21 E HA -0.252 4.099 4.350 0.002 0.000 0.207 21 E C 2.099 178.709 176.600 0.016 0.000 1.032 21 E CA 1.952 58.372 56.400 0.033 0.000 0.839 21 E CB -0.404 29.314 29.700 0.029 0.000 0.758 21 E HN 0.635 nan 8.360 nan 0.000 0.457 22 R N -0.161 120.344 120.500 0.008 0.000 2.081 22 R HA -0.104 4.237 4.340 0.002 0.000 0.235 22 R C 2.414 178.707 176.300 -0.010 0.000 1.131 22 R CA 1.124 57.224 56.100 0.000 0.000 0.960 22 R CB -0.517 29.779 30.300 -0.006 0.000 0.856 22 R HN 0.131 nan 8.270 nan 0.000 0.436 23 L N 0.785 121.987 121.223 -0.035 0.000 1.994 23 L HA -0.110 4.231 4.340 0.002 0.000 0.208 23 L C 2.292 179.100 176.870 -0.103 0.000 1.071 23 L CA 2.060 56.860 54.840 -0.067 0.000 0.745 23 L CB -0.741 41.231 42.059 -0.145 0.000 0.892 23 L HN 0.138 nan 8.230 nan 0.000 0.431 24 A N -0.916 121.829 122.820 -0.126 0.000 1.908 24 A HA -0.284 4.038 4.320 0.002 0.000 0.218 24 A C 2.332 179.919 177.584 0.004 0.000 1.181 24 A CA 1.895 53.903 52.037 -0.049 0.000 0.627 24 A CB -0.757 18.286 19.000 0.072 0.000 0.818 24 A HN 0.654 nan 8.150 nan 0.000 0.445 25 E N -0.778 119.429 120.200 0.010 0.000 2.072 25 E HA -0.168 4.184 4.350 0.002 0.000 0.191 25 E C 1.755 178.365 176.600 0.017 0.000 0.985 25 E CA 0.981 57.392 56.400 0.018 0.000 0.801 25 E CB -0.175 29.538 29.700 0.021 0.000 0.750 25 E HN 0.346 nan 8.360 nan 0.000 0.452 26 L N 1.027 122.268 121.223 0.030 0.000 2.191 26 L HA -0.101 4.241 4.340 0.002 0.000 0.212 26 L C 2.050 178.921 176.870 0.001 0.000 1.103 26 L CA 1.342 56.220 54.840 0.065 0.000 0.769 26 L CB -0.281 41.864 42.059 0.144 0.000 0.908 26 L HN 0.312 nan 8.230 nan 0.000 0.438 27 I N -1.696 118.845 120.570 -0.048 0.000 2.716 27 I HA -0.192 3.979 4.170 0.002 0.000 0.259 27 I C 2.020 178.081 176.117 -0.094 0.000 1.172 27 I CA 0.637 61.839 61.300 -0.163 0.000 1.478 27 I CB 0.100 38.031 38.000 -0.114 0.000 1.104 27 I HN 0.135 nan 8.210 nan 0.000 0.439 28 I N 0.007 120.560 120.570 -0.028 0.000 2.617 28 I HA -0.210 3.961 4.170 0.002 0.000 0.256 28 I C 2.432 178.536 176.117 -0.021 0.000 1.167 28 I CA 0.871 62.166 61.300 -0.008 0.000 1.469 28 I CB -0.206 37.803 38.000 0.014 0.000 1.098 28 I HN 0.218 nan 8.210 nan 0.000 0.436 29 Q N 0.821 120.606 119.800 -0.024 0.000 2.079 29 Q HA -0.058 4.283 4.340 0.002 0.000 0.200 29 Q C 0.836 176.813 176.000 -0.038 0.000 0.974 29 Q CA 1.088 56.880 55.803 -0.017 0.000 0.840 29 Q CB 0.293 29.032 28.738 0.002 0.000 0.898 29 Q HN 0.567 nan 8.270 nan 0.000 0.430 30 N N -1.656 116.996 118.700 -0.080 0.000 2.823 30 N HA 0.095 4.836 4.740 0.002 0.000 0.324 30 N C -0.034 175.402 175.510 -0.124 0.000 1.336 30 N CA -0.254 52.728 53.050 -0.113 0.000 0.861 30 N CB 0.918 39.297 38.487 -0.180 0.000 1.157 30 N HN 0.056 nan 8.380 nan 0.000 0.585 31 Q N -1.022 118.697 119.800 -0.136 0.000 7.852 31 Q HA -0.152 4.190 4.340 0.002 0.000 0.365 31 Q C -0.211 175.779 176.000 -0.016 0.000 0.951 31 Q CA 0.536 56.292 55.803 -0.079 0.000 0.550 31 Q CB -0.952 27.756 28.738 -0.049 0.000 0.184 31 Q HN 0.684 nan 8.270 nan 0.000 0.906 32 Q N 0.872 120.667 119.800 -0.008 0.000 2.222 32 Q HA 0.162 4.503 4.340 0.002 0.000 0.206 32 Q C 0.995 177.019 176.000 0.040 0.000 0.877 32 Q CA 0.294 56.109 55.803 0.020 0.000 0.958 32 Q CB 0.578 29.326 28.738 0.017 0.000 1.075 32 Q HN 0.374 nan 8.270 nan 0.000 0.483 33 R N -0.913 119.612 120.500 0.040 0.000 2.444 33 R HA 0.338 4.679 4.340 0.002 0.000 0.111 33 R C 0.842 177.237 176.300 0.157 0.000 1.456 33 R CA -0.815 55.363 56.100 0.130 0.000 1.242 33 R CB -0.264 30.117 30.300 0.136 0.000 1.059 33 R HN -0.040 nan 8.270 nan 0.000 0.422 34 L N 1.439 122.732 121.223 0.116 0.000 4.374 34 L HA -0.319 4.022 4.340 0.002 0.000 0.448 34 L C 0.917 177.909 176.870 0.203 0.000 1.091 34 L CA 1.139 56.011 54.840 0.053 0.000 0.976 34 L CB -0.700 41.258 42.059 -0.169 0.000 1.813 34 L HN 1.006 nan 8.230 nan 0.000 1.087 35 G N -1.385 107.555 108.800 0.233 0.000 2.884 35 G HA2 -0.002 3.960 3.960 0.002 0.000 0.198 35 G HA3 -0.002 3.960 3.960 0.002 0.000 0.198 35 G C 1.198 176.164 174.900 0.109 0.000 1.083 35 G CA 0.234 45.427 45.100 0.155 0.000 0.740 35 G HN 0.242 nan 8.290 nan 0.000 0.690 36 K N -0.324 120.116 120.400 0.067 0.000 2.360 36 K HA -0.114 4.208 4.320 0.002 0.000 0.201 36 K C 1.524 177.950 176.600 -0.291 0.000 1.046 36 K CA 0.934 57.126 56.287 -0.158 0.000 0.940 36 K CB -0.146 32.220 32.500 -0.224 0.000 0.748 36 K HN 0.459 nan 8.250 nan 0.000 0.465 37 W N 0.634 121.939 121.300 0.008 0.000 3.278 37 W HA 0.266 4.927 4.660 0.002 0.000 0.308 37 W C -0.037 176.507 176.519 0.041 0.000 1.253 37 W CA -0.231 57.135 57.345 0.035 0.000 1.759 37 W CB -0.057 29.443 29.460 0.067 0.000 1.093 37 W HN -0.068 nan 8.180 nan 0.000 0.648 38 L N 0.101 121.427 121.223 0.172 0.000 3.717 38 L HA -0.292 4.049 4.340 0.002 0.000 0.414 38 L C -0.390 176.612 176.870 0.220 0.000 1.228 38 L CA 0.468 55.388 54.840 0.134 0.000 0.918 38 L CB -2.473 39.618 42.059 0.054 0.000 1.865 38 L HN 0.194 nan 8.230 nan 0.000 0.922 39 F N 0.045 120.033 119.950 0.063 0.000 2.810 39 F HA 0.628 5.156 4.527 0.002 0.000 0.373 39 F C -0.041 175.746 175.800 -0.021 0.000 1.174 39 F CA -0.758 57.255 58.000 0.022 0.000 1.141 39 F CB 0.649 39.658 39.000 0.015 0.000 1.420 39 F HN -0.090 nan 8.300 nan 0.000 0.518 40 F N 3.614 123.510 119.950 -0.091 0.000 2.388 40 F HA 0.758 5.286 4.527 0.002 0.000 0.358 40 F C 0.567 176.264 175.800 -0.171 0.000 1.122 40 F CA -0.316 57.664 58.000 -0.034 0.000 1.056 40 F CB 1.002 40.009 39.000 0.013 0.000 1.155 40 F HN 0.751 nan 8.300 nan 0.000 0.461 41 A N 1.595 124.395 122.820 -0.034 0.000 1.929 41 A HA 0.379 4.700 4.320 0.002 0.000 0.216 41 A C 1.987 179.561 177.584 -0.017 0.000 1.176 41 A CA 3.051 55.073 52.037 -0.025 0.000 0.628 41 A CB -0.908 18.161 19.000 0.115 0.000 0.816 41 A HN 2.600 nan 8.150 nan 0.000 0.444 42 E N -2.769 117.441 120.200 0.015 0.000 4.308 42 E HA -0.332 4.020 4.350 0.002 0.000 0.178 42 E C 0.839 177.449 176.600 0.018 0.000 1.202 42 E CA 2.493 58.903 56.400 0.018 0.000 2.440 42 E CB -2.698 27.003 29.700 0.001 0.000 1.767 42 E HN 2.254 nan 8.360 nan 0.000 0.455 43 N N 2.478 121.180 118.700 0.004 0.000 2.621 43 N HA 0.634 5.376 4.740 0.002 0.000 0.237 43 N C -1.678 173.841 175.510 0.015 0.000 0.997 43 N CA -0.636 52.417 53.050 0.005 0.000 0.918 43 N CB 0.864 39.344 38.487 -0.012 0.000 1.122 43 N HN 0.627 nan 8.380 nan 0.000 0.510 44 P HA 0.208 nan 4.420 nan 0.000 0.306 44 P C 0.672 178.046 177.300 0.122 0.000 1.301 44 P CA -0.190 62.968 63.100 0.097 0.000 0.744 44 P CB 0.147 31.901 31.700 0.090 0.000 1.400 45 S N -1.162 114.682 115.700 0.240 0.000 2.658 45 S HA 0.329 4.801 4.470 0.002 0.000 0.249 45 S C 0.257 174.969 174.600 0.187 0.000 1.363 45 S CA 0.057 58.483 58.200 0.377 0.000 0.964 45 S CB -0.439 63.055 63.200 0.491 0.000 0.973 45 S HN 0.750 nan 8.310 nan 0.000 0.588 46 S N -1.478 114.357 115.700 0.225 0.000 2.354 46 S HA 0.437 4.908 4.470 0.002 0.000 0.306 46 S C 0.309 175.012 174.600 0.171 0.000 0.900 46 S CA -0.170 58.101 58.200 0.119 0.000 0.921 46 S CB 0.014 63.232 63.200 0.029 0.000 1.209 46 S HN 1.351 nan 8.310 nan 0.000 0.433 47 A N 3.593 126.507 122.820 0.157 0.000 2.042 47 A HA -0.124 4.197 4.320 0.002 0.000 0.222 47 A C 1.566 179.221 177.584 0.119 0.000 1.167 47 A CA 2.497 54.628 52.037 0.158 0.000 0.649 47 A CB -0.861 18.195 19.000 0.093 0.000 0.809 47 A HN 0.823 nan 8.150 nan 0.000 0.457 48 D N -1.067 119.372 120.400 0.064 0.000 2.097 48 D HA -0.057 4.584 4.640 0.002 0.000 0.197 48 D C 2.117 178.414 176.300 -0.006 0.000 0.984 48 D CA 1.783 55.799 54.000 0.026 0.000 0.826 48 D CB -0.485 40.319 40.800 0.007 0.000 0.973 48 D HN 0.390 nan 8.370 nan 0.000 0.460 49 T N -0.247 114.277 114.554 -0.049 0.000 2.684 49 T HA -0.196 4.155 4.350 0.002 0.000 0.267 49 T C 1.683 176.246 174.700 -0.229 0.000 1.036 49 T CA 1.113 63.114 62.100 -0.166 0.000 1.148 49 T CB -0.596 68.125 68.868 -0.245 0.000 0.863 49 T HN 0.234 nan 8.240 nan 0.000 0.436 50 Y N 0.901 121.165 120.300 -0.060 0.000 2.274 50 Y HA -0.059 4.492 4.550 0.002 0.000 0.290 50 Y C 2.765 178.621 175.900 -0.074 0.000 1.145 50 Y CA 1.086 59.134 58.100 -0.087 0.000 1.203 50 Y CB -0.175 38.277 38.460 -0.013 0.000 0.984 50 Y HN 0.028 nan 8.280 nan 0.000 0.533 51 R N 0.406 120.965 120.500 0.099 0.000 2.090 51 R HA -0.124 4.217 4.340 0.002 0.000 0.228 51 R C 1.569 177.873 176.300 0.006 0.000 1.110 51 R CA 1.687 57.821 56.100 0.056 0.000 0.973 51 R CB 0.013 30.343 30.300 0.051 0.000 0.869 51 R HN 0.363 nan 8.270 nan 0.000 0.440 52 E N -1.940 118.244 120.200 -0.026 0.000 2.340 52 E HA 0.034 4.386 4.350 0.002 0.000 0.194 52 E C 0.874 177.434 176.600 -0.066 0.000 0.996 52 E CA 0.959 57.336 56.400 -0.037 0.000 0.869 52 E CB 0.812 30.491 29.700 -0.035 0.000 0.835 52 E HN 0.204 nan 8.360 nan 0.000 0.493 53 T N -0.478 114.007 114.554 -0.116 0.000 3.358 53 T HA 0.195 4.546 4.350 0.002 0.000 0.263 53 T C 1.754 176.308 174.700 -0.243 0.000 0.998 53 T CA -0.236 61.770 62.100 -0.157 0.000 1.130 53 T CB 0.039 68.801 68.868 -0.176 0.000 1.165 53 T HN -0.068 nan 8.240 nan 0.000 0.426 54 I N 1.407 121.762 120.570 -0.359 0.000 2.252 54 I HA -0.050 4.121 4.170 0.002 0.000 0.245 54 I C 2.110 177.821 176.117 -0.677 0.000 1.102 54 I CA 1.387 62.318 61.300 -0.615 0.000 1.385 54 I CB -0.243 37.281 38.000 -0.794 0.000 1.064 54 I HN 0.208 nan 8.210 nan 0.000 0.414 55 I N 0.400 120.793 120.570 -0.295 0.000 2.286 55 I HA -0.137 4.034 4.170 0.002 0.000 0.245 55 I C -0.458 175.665 176.117 0.011 0.000 1.104 55 I CA 1.142 62.401 61.300 -0.069 0.000 1.397 55 I CB -1.516 36.549 38.000 0.109 0.000 1.072 55 I HN 0.124 nan 8.210 nan 0.000 0.417 56 P HA -0.166 nan 4.420 nan 0.000 0.214 56 P C 0.968 178.281 177.300 0.021 0.000 1.163 56 P CA 1.559 64.667 63.100 0.014 0.000 0.889 56 P CB -0.060 31.632 31.700 -0.013 0.000 0.790 57 D N -1.696 118.669 120.400 -0.059 0.000 2.123 57 D HA -0.175 4.466 4.640 0.002 0.000 0.196 57 D C 1.917 178.299 176.300 0.138 0.000 0.992 57 D CA 0.952 54.952 54.000 0.000 0.000 0.833 57 D CB -0.828 39.942 40.800 -0.051 0.000 0.954 57 D HN 0.215 nan 8.370 nan 0.000 0.455 58 W N 1.735 123.089 121.300 0.089 0.000 2.338 58 W HA -0.074 4.586 4.660 0.000 0.000 0.304 58 W C 2.471 179.064 176.519 0.122 0.000 1.212 58 W CA 0.412 57.821 57.345 0.106 0.000 1.264 58 W CB -0.964 28.566 29.460 0.117 0.000 1.142 58 W HN 0.089 nan 8.180 nan 0.000 0.512 59 R N -0.123 120.576 120.500 0.332 0.000 2.105 59 R HA -0.148 4.193 4.340 0.002 0.000 0.239 59 R C 2.238 178.687 176.300 0.248 0.000 1.135 59 R CA 1.564 57.824 56.100 0.266 0.000 0.967 59 R CB -0.492 29.924 30.300 0.194 0.000 0.861 59 R HN 0.124 nan 8.270 nan 0.000 0.442 60 R N 0.250 120.859 120.500 0.183 0.000 2.148 60 R HA -0.100 4.241 4.340 0.002 0.000 0.227 60 R C 2.224 178.606 176.300 0.137 0.000 1.103 60 R CA 1.060 57.242 56.100 0.136 0.000 0.983 60 R CB -0.026 30.328 30.300 0.090 0.000 0.874 60 R HN 0.334 nan 8.270 nan 0.000 0.451 61 Q N -0.751 119.160 119.800 0.185 0.000 2.079 61 Q HA -0.194 4.147 4.340 0.002 0.000 0.200 61 Q C 1.599 177.687 176.000 0.146 0.000 0.974 61 Q CA 1.418 57.319 55.803 0.163 0.000 0.840 61 Q CB -0.102 28.766 28.738 0.215 0.000 0.898 61 Q HN 0.376 nan 8.270 nan 0.000 0.430 62 Y N 0.448 120.805 120.300 0.096 0.000 2.333 62 Y HA -0.175 4.380 4.550 0.008 0.000 0.290 62 Y C 1.905 177.835 175.900 0.049 0.000 1.144 62 Y CA 1.180 59.319 58.100 0.063 0.000 1.228 62 Y CB -0.202 38.291 38.460 0.055 0.000 0.985 62 Y HN 0.068 nan 8.280 nan 0.000 0.542 63 A N -0.211 122.572 122.820 -0.062 0.000 1.898 63 A HA -0.081 4.241 4.320 0.002 0.000 0.214 63 A C 1.751 179.243 177.584 -0.154 0.000 1.183 63 A CA 1.461 53.396 52.037 -0.170 0.000 0.622 63 A CB -0.611 18.389 19.000 0.001 0.000 0.824 63 A HN 0.424 nan 8.150 nan 0.000 0.444 64 D N -0.905 119.459 120.400 -0.059 0.000 2.378 64 D HA 0.035 4.677 4.640 0.002 0.000 0.222 64 D C 0.483 176.751 176.300 -0.053 0.000 0.980 64 D CA 0.593 54.572 54.000 -0.034 0.000 0.907 64 D CB -0.141 40.665 40.800 0.009 0.000 0.899 64 D HN 0.380 nan 8.370 nan 0.000 0.527 65 L N 0.043 121.205 121.223 -0.103 0.000 3.981 65 L HA -0.230 4.112 4.340 0.002 0.000 0.403 65 L C 0.004 176.869 176.870 -0.009 0.000 1.192 65 L CA 0.316 55.103 54.840 -0.090 0.000 0.910 65 L CB -1.374 40.641 42.059 -0.074 0.000 2.088 65 L HN 0.309 nan 8.230 nan 0.000 0.769 66 N N -0.486 118.230 118.700 0.027 0.000 2.553 66 N HA 0.504 5.245 4.740 0.002 0.000 0.298 66 N C 0.214 175.781 175.510 0.095 0.000 1.596 66 N CA 0.329 53.414 53.050 0.058 0.000 0.910 66 N CB 1.552 40.071 38.487 0.052 0.000 1.336 66 N HN 0.305 nan 8.380 nan 0.000 0.497 67 G N 0.498 109.369 108.800 0.117 0.000 2.337 67 G HA2 0.297 4.259 3.960 0.002 0.000 0.298 67 G HA3 0.297 4.259 3.960 0.002 0.000 0.298 67 G C -2.148 172.848 174.900 0.160 0.000 1.335 67 G CA -0.907 44.275 45.100 0.136 0.000 0.875 67 G HN 0.147 nan 8.290 nan 0.000 0.579 68 I N 0.346 120.983 120.570 0.110 0.000 2.533 68 I HA 0.459 4.630 4.170 0.002 0.000 0.290 68 I C -1.016 175.071 176.117 -0.050 0.000 1.056 68 I CA -0.702 60.635 61.300 0.061 0.000 1.057 68 I CB 2.366 40.375 38.000 0.016 0.000 1.240 68 I HN 0.215 nan 8.210 nan 0.000 0.423 69 E N 5.658 125.775 120.200 -0.140 0.000 2.207 69 E HA 0.671 5.022 4.350 0.002 0.000 0.250 69 E C -0.944 175.488 176.600 -0.279 0.000 0.890 69 E CA -0.398 55.774 56.400 -0.380 0.000 0.749 69 E CB 1.998 31.133 29.700 -0.942 0.000 1.193 69 E HN 0.627 nan 8.360 nan 0.000 0.423 70 A N 1.691 124.368 122.820 -0.240 0.000 2.350 70 A HA 0.871 5.193 4.320 0.002 0.000 0.318 70 A C 0.284 177.736 177.584 -0.220 0.000 1.132 70 A CA -0.457 51.460 52.037 -0.199 0.000 0.811 70 A CB 1.457 20.348 19.000 -0.183 0.000 1.313 70 A HN 0.436 nan 8.150 nan 0.000 0.454 71 G N -0.302 108.386 108.800 -0.187 0.000 2.400 71 G HA2 0.542 4.504 3.960 0.002 0.000 0.301 71 G HA3 0.542 4.504 3.960 0.002 0.000 0.301 71 G C -0.704 174.052 174.900 -0.240 0.000 1.154 71 G CA -0.531 44.432 45.100 -0.227 0.000 0.852 71 G HN 0.621 nan 8.290 nan 0.000 0.511 72 L N 1.515 122.549 121.223 -0.315 0.000 2.275 72 L HA 0.458 4.799 4.340 0.002 0.000 0.288 72 L C -0.229 176.478 176.870 -0.272 0.000 1.046 72 L CA -0.432 54.239 54.840 -0.282 0.000 0.805 72 L CB 1.252 43.113 42.059 -0.328 0.000 1.193 72 L HN 0.194 nan 8.230 nan 0.000 0.426 73 L N 3.929 125.038 121.223 -0.189 0.000 2.356 73 L HA 0.411 4.752 4.340 0.002 0.000 0.277 73 L C -1.084 175.732 176.870 -0.089 0.000 0.996 73 L CA -0.754 53.993 54.840 -0.155 0.000 0.822 73 L CB 1.702 43.693 42.059 -0.112 0.000 1.256 73 L HN 0.416 nan 8.230 nan 0.000 0.413 74 Y N 3.371 123.551 120.300 -0.201 0.000 2.342 74 Y HA 0.205 4.757 4.550 0.002 0.000 0.338 74 Y C 0.636 176.547 175.900 0.019 0.000 0.965 74 Y CA -0.369 57.690 58.100 -0.068 0.000 1.159 74 Y CB 0.754 39.196 38.460 -0.028 0.000 1.157 74 Y HN 0.701 nan 8.280 nan 0.000 0.486 75 D N 4.615 124.814 120.400 -0.334 0.000 2.882 75 D HA -0.232 4.409 4.640 0.002 0.000 0.229 75 D C 1.076 177.365 176.300 -0.019 0.000 1.167 75 D CA 1.930 55.834 54.000 -0.159 0.000 0.759 75 D CB -1.048 39.681 40.800 -0.118 0.000 1.088 75 D HN 1.187 nan 8.370 nan 0.000 0.425 76 G N -1.455 107.327 108.800 -0.031 0.000 2.352 76 G HA2 -0.180 3.782 3.960 0.002 0.000 0.204 76 G HA3 -0.180 3.782 3.960 0.002 0.000 0.204 76 G C 0.154 175.043 174.900 -0.020 0.000 1.004 76 G CA 0.555 45.643 45.100 -0.021 0.000 0.648 76 G HN 1.128 nan 8.290 nan 0.000 0.491 77 S N 0.339 116.037 115.700 -0.004 0.000 2.542 77 S HA 0.757 5.228 4.470 0.002 0.000 0.293 77 S C 0.046 174.564 174.600 -0.137 0.000 1.089 77 S CA -0.826 57.349 58.200 -0.041 0.000 0.961 77 S CB 2.227 65.430 63.200 0.005 0.000 1.062 77 S HN 0.800 nan 8.310 nan 0.000 0.483 78 L N 1.916 123.046 121.223 -0.155 0.000 2.706 78 L HA -0.053 4.289 4.340 0.002 0.000 0.282 78 L C 1.061 177.703 176.870 -0.381 0.000 1.219 78 L CA 0.042 54.736 54.840 -0.243 0.000 0.935 78 L CB -0.069 41.885 42.059 -0.175 0.000 1.204 78 L HN 1.127 nan 8.230 nan 0.000 0.491 79 C N 0.625 119.588 119.300 -0.563 0.000 3.785 79 C HA 0.703 5.164 4.460 0.002 0.000 0.312 79 C C 0.633 175.227 174.990 -0.660 0.000 1.566 79 C CA 0.006 58.529 59.018 -0.825 0.000 1.837 79 C CB -0.416 26.379 27.740 -1.574 0.000 2.826 79 C HN 0.936 nan 8.230 nan 0.000 0.667 83 S N 4.699 120.418 115.700 0.032 0.000 2.542 83 S HA 0.712 5.183 4.470 0.002 0.000 0.276 83 S C -2.268 172.406 174.600 0.124 0.000 1.148 83 S CA -0.582 57.650 58.200 0.053 0.000 0.886 83 S CB 1.735 64.986 63.200 0.084 0.000 1.109 83 S HN 0.834 nan 8.310 nan 0.000 0.458 84 L N 5.011 126.294 121.223 0.100 0.000 2.372 84 L HA 0.848 5.190 4.340 0.002 0.000 0.274 84 L C -0.748 176.177 176.870 0.091 0.000 0.988 84 L CA 0.085 54.949 54.840 0.040 0.000 0.833 84 L CB 1.266 43.354 42.059 0.048 0.000 1.236 84 L HN 1.040 nan 8.230 nan 0.000 0.410 85 H N 1.519 120.612 119.070 0.038 0.000 2.959 85 H HA 0.625 5.182 4.556 0.002 0.000 0.296 85 H C -0.345 175.015 175.328 0.053 0.000 1.421 85 H CA -1.080 54.996 56.048 0.046 0.000 1.206 85 H CB 0.500 30.288 29.762 0.043 0.000 1.891 85 H HN 0.453 nan 8.280 nan 0.000 0.573 86 N N -0.585 118.224 118.700 0.181 0.000 2.705 86 N HA -0.193 4.549 4.740 0.002 0.000 0.255 86 N C -1.107 174.427 175.510 0.040 0.000 1.008 86 N CA 0.554 53.667 53.050 0.104 0.000 0.742 86 N CB -1.185 37.360 38.487 0.097 0.000 0.906 86 N HN 0.699 nan 8.380 nan 0.000 0.541 87 L N 0.390 121.643 121.223 0.050 0.000 2.369 87 L HA 0.155 4.497 4.340 0.002 0.000 0.279 87 L C 0.208 177.093 176.870 0.026 0.000 1.108 87 L CA 0.028 54.885 54.840 0.028 0.000 0.852 87 L CB 0.474 42.558 42.059 0.040 0.000 1.169 87 L HN 0.059 nan 8.230 nan 0.000 0.452 88 D N 4.049 124.458 120.400 0.015 0.000 2.462 88 D HA 0.088 4.730 4.640 0.002 0.000 0.249 88 D C 0.691 176.995 176.300 0.006 0.000 1.117 88 D CA -0.330 53.679 54.000 0.014 0.000 0.900 88 D CB 1.237 42.046 40.800 0.016 0.000 1.039 88 D HN 0.485 nan 8.370 nan 0.000 0.516 89 Q N 1.875 121.677 119.800 0.004 0.000 2.226 89 Q HA -0.061 4.280 4.340 0.002 0.000 0.204 89 Q C 1.775 177.774 176.000 -0.002 0.000 0.975 89 Q CA 0.905 56.707 55.803 -0.002 0.000 0.866 89 Q CB 0.277 29.012 28.738 -0.004 0.000 0.915 89 Q HN 0.451 nan 8.270 nan 0.000 0.440 90 V N 1.373 121.288 119.914 0.001 0.000 2.323 90 V HA -0.166 3.956 4.120 0.002 0.000 0.244 90 V C 1.566 177.660 176.094 0.000 0.000 1.041 90 V CA 1.565 63.866 62.300 0.001 0.000 1.025 90 V CB -0.428 31.396 31.823 0.002 0.000 0.656 90 V HN 0.338 nan 8.190 nan 0.000 0.451 91 N N 0.165 118.867 118.700 0.002 0.000 2.398 91 N HA 0.059 4.800 4.740 0.002 0.000 0.188 91 N C 0.302 175.814 175.510 0.004 0.000 1.122 91 N CA 0.081 53.132 53.050 0.002 0.000 0.866 91 N CB 0.096 38.585 38.487 0.004 0.000 0.970 91 N HN 0.455 nan 8.380 nan 0.000 0.462 92 R N 0.250 120.752 120.500 0.002 0.000 3.532 92 R HA -0.178 4.164 4.340 0.002 0.000 0.284 92 R C -0.517 175.788 176.300 0.009 0.000 1.140 92 R CA 0.810 56.912 56.100 0.003 0.000 0.768 92 R CB -1.874 28.429 30.300 0.004 0.000 1.252 92 R HN 0.483 nan 8.270 nan 0.000 0.454 93 K N -1.047 119.356 120.400 0.004 0.000 2.495 93 K HA 0.922 5.243 4.320 0.002 0.000 0.268 93 K C -1.025 175.568 176.600 -0.011 0.000 1.008 93 K CA -0.577 55.713 56.287 0.004 0.000 0.882 93 K CB 2.387 34.896 32.500 0.016 0.000 1.443 93 K HN 0.096 nan 8.250 nan 0.000 0.447 94 A N 0.622 123.429 122.820 -0.023 0.000 2.586 94 A HA 0.508 4.830 4.320 0.002 0.000 0.290 94 A C -1.819 175.721 177.584 -0.073 0.000 1.086 94 A CA -0.952 51.056 52.037 -0.049 0.000 0.665 94 A CB 1.339 20.302 19.000 -0.062 0.000 1.279 94 A HN 0.784 nan 8.150 nan 0.000 0.423 95 E N -0.149 119.939 120.200 -0.186 0.000 2.263 95 E HA 0.699 5.051 4.350 0.002 0.000 0.264 95 E C -1.197 175.195 176.600 -0.347 0.000 0.923 95 E CA -0.662 55.594 56.400 -0.240 0.000 0.802 95 E CB 2.368 31.906 29.700 -0.270 0.000 1.228 95 E HN 0.498 nan 8.360 nan 0.000 0.417 96 I N 1.034 121.520 120.570 -0.140 0.000 2.441 96 I HA 0.532 4.703 4.170 0.002 0.000 0.295 96 I C 0.214 176.323 176.117 -0.014 0.000 0.994 96 I CA -0.480 60.798 61.300 -0.037 0.000 1.144 96 I CB 1.901 39.946 38.000 0.075 0.000 1.314 96 I HN 0.579 nan 8.210 nan 0.000 0.445 97 G N 4.318 113.158 108.800 0.066 0.000 2.680 97 G HA2 0.824 4.785 3.960 0.002 0.000 0.290 97 G HA3 0.824 4.785 3.960 0.002 0.000 0.290 97 G C -1.906 172.964 174.900 -0.050 0.000 1.355 97 G CA -0.413 44.624 45.100 -0.106 0.000 0.903 97 G HN 0.589 nan 8.290 nan 0.000 0.474 98 Y N -2.457 117.966 120.300 0.204 0.000 2.661 98 Y HA 0.646 5.197 4.550 0.002 0.000 0.339 98 Y C -1.454 174.598 175.900 0.253 0.000 1.186 98 Y CA -2.726 55.431 58.100 0.095 0.000 1.137 98 Y CB 0.386 38.869 38.460 0.039 0.000 1.354 98 Y HN 0.969 nan 8.280 nan 0.000 0.469 99 W N 2.649 124.038 121.300 0.148 0.000 3.137 99 W HA 0.879 5.540 4.660 0.002 0.000 0.324 99 W C -2.285 174.072 176.519 -0.270 0.000 1.253 99 W CA -1.311 55.971 57.345 -0.105 0.000 1.183 99 W CB 1.738 31.032 29.460 -0.277 0.000 1.424 99 W HN 0.942 nan 8.180 nan 0.000 0.566 100 I N 1.658 122.146 120.570 -0.137 0.000 2.994 100 I HA 0.634 4.805 4.170 0.002 0.000 0.306 100 I C -0.388 175.714 176.117 -0.024 0.000 1.195 100 I CA -0.843 60.341 61.300 -0.193 0.000 1.001 100 I CB 2.352 40.224 38.000 -0.213 0.000 1.244 100 I HN 0.690 nan 8.210 nan 0.000 0.437 101 A N 4.866 127.706 122.820 0.033 0.000 2.371 101 A HA 0.293 4.614 4.320 0.002 0.000 0.257 101 A C 0.929 178.568 177.584 0.091 0.000 1.089 101 A CA -0.230 51.880 52.037 0.123 0.000 0.794 101 A CB 0.704 19.827 19.000 0.204 0.000 1.029 101 A HN 0.878 nan 8.150 nan 0.000 0.488 102 K N 0.615 121.029 120.400 0.023 0.000 2.063 102 K HA -0.180 4.141 4.320 0.002 0.000 0.208 102 K C 1.392 177.970 176.600 -0.036 0.000 1.048 102 K CA 2.190 58.467 56.287 -0.017 0.000 0.928 102 K CB -0.113 32.370 32.500 -0.028 0.000 0.713 102 K HN 0.887 nan 8.250 nan 0.000 0.442 103 E N -0.837 119.322 120.200 -0.067 0.000 2.455 103 E HA -0.168 4.184 4.350 0.002 0.000 0.202 103 E C 0.787 177.082 176.600 -0.508 0.000 1.045 103 E CA 0.792 57.025 56.400 -0.278 0.000 0.872 103 E CB -0.107 29.376 29.700 -0.361 0.000 0.792 103 E HN 0.287 nan 8.360 nan 0.000 0.542 104 F N 0.718 120.571 119.950 -0.160 0.000 2.688 104 F HA 0.218 4.747 4.527 0.003 0.000 0.310 104 F C 0.652 176.354 175.800 -0.163 0.000 1.098 104 F CA -0.476 57.398 58.000 -0.210 0.000 1.228 104 F CB 0.654 39.527 39.000 -0.212 0.000 1.042 104 F HN -0.171 nan 8.300 nan 0.000 0.557 105 E N 0.195 120.389 120.200 -0.009 0.000 2.392 105 E HA 0.337 4.689 4.350 0.002 0.000 0.264 105 E C 1.070 177.656 176.600 -0.023 0.000 1.024 105 E CA 0.790 57.186 56.400 -0.007 0.000 0.903 105 E CB 0.609 30.307 29.700 -0.002 0.000 0.963 105 E HN 0.431 nan 8.360 nan 0.000 0.432 106 G N 3.110 111.908 108.800 -0.004 0.000 2.132 106 G HA2 -0.296 3.666 3.960 0.002 0.000 0.234 106 G HA3 -0.296 3.666 3.960 0.002 0.000 0.234 106 G C 0.416 175.306 174.900 -0.017 0.000 0.989 106 G CA 0.376 45.469 45.100 -0.010 0.000 0.676 106 G HN 0.565 nan 8.290 nan 0.000 0.522 107 K N -0.079 120.314 120.400 -0.012 0.000 2.387 107 K HA 0.453 4.775 4.320 0.002 0.000 0.203 107 K C 1.582 178.196 176.600 0.023 0.000 1.030 107 K CA 0.052 56.340 56.287 0.003 0.000 1.099 107 K CB 0.900 33.400 32.500 0.001 0.000 0.863 107 K HN 1.253 nan 8.250 nan 0.000 0.529 108 G N 2.347 111.151 108.800 0.005 0.000 2.221 108 G HA2 -0.242 3.720 3.960 0.002 0.000 0.265 108 G HA3 -0.242 3.720 3.960 0.002 0.000 0.265 108 G C 0.782 175.679 174.900 -0.005 0.000 1.041 108 G CA 0.128 45.225 45.100 -0.004 0.000 0.807 108 G HN 0.246 nan 8.290 nan 0.000 0.502 109 I N -0.228 120.340 120.570 -0.003 0.000 2.202 109 I HA -0.116 4.056 4.170 0.002 0.000 0.242 109 I C 2.934 179.002 176.117 -0.083 0.000 1.091 109 I CA 1.531 62.822 61.300 -0.015 0.000 1.368 109 I CB -0.948 37.040 38.000 -0.020 0.000 1.058 109 I HN 0.380 nan 8.210 nan 0.000 0.410 110 I N 0.820 121.307 120.570 -0.139 0.000 2.142 110 I HA -0.288 3.884 4.170 0.002 0.000 0.240 110 I C 2.644 178.622 176.117 -0.231 0.000 1.078 110 I CA 1.622 62.769 61.300 -0.255 0.000 1.343 110 I CB -0.792 36.952 38.000 -0.427 0.000 1.046 110 I HN 0.223 nan 8.210 nan 0.000 0.405 111 T N 1.008 115.456 114.554 -0.176 0.000 2.580 111 T HA -0.273 4.078 4.350 0.002 0.000 0.265 111 T C 2.095 176.762 174.700 -0.055 0.000 1.063 111 T CA 1.906 63.936 62.100 -0.116 0.000 1.170 111 T CB -0.560 68.265 68.868 -0.071 0.000 0.863 111 T HN 0.507 nan 8.240 nan 0.000 0.418 112 A N 1.531 124.333 122.820 -0.031 0.000 1.903 112 A HA -0.090 4.232 4.320 0.002 0.000 0.219 112 A C 2.633 180.212 177.584 -0.007 0.000 1.191 112 A CA 2.502 54.538 52.037 -0.002 0.000 0.638 112 A CB -1.280 17.724 19.000 0.006 0.000 0.823 112 A HN 0.583 nan 8.150 nan 0.000 0.451 113 A N -1.294 121.502 122.820 -0.039 0.000 1.898 113 A HA -0.129 4.193 4.320 0.002 0.000 0.216 113 A C 2.317 179.887 177.584 -0.023 0.000 1.181 113 A CA 1.619 53.630 52.037 -0.043 0.000 0.620 113 A CB -1.276 17.677 19.000 -0.078 0.000 0.819 113 A HN 0.651 nan 8.150 nan 0.000 0.442 114 C N -0.707 118.572 119.300 -0.035 0.000 2.413 114 C HA -0.117 4.344 4.460 0.002 0.000 0.276 114 C C 2.853 177.877 174.990 0.056 0.000 1.248 114 C CA 1.132 60.156 59.018 0.009 0.000 1.742 114 C CB -1.402 26.328 27.740 -0.018 0.000 2.017 114 C HN 0.615 nan 8.230 nan 0.000 0.481 115 R N 0.934 121.479 120.500 0.074 0.000 2.083 115 R HA -0.126 4.215 4.340 0.002 0.000 0.237 115 R C 2.305 178.685 176.300 0.133 0.000 1.137 115 R CA 1.147 57.330 56.100 0.139 0.000 0.951 115 R CB -0.294 30.098 30.300 0.154 0.000 0.851 115 R HN 0.440 nan 8.270 nan 0.000 0.434 116 K N 0.823 121.276 120.400 0.089 0.000 2.074 116 K HA -0.157 4.164 4.320 0.002 0.000 0.209 116 K C 2.039 178.694 176.600 0.090 0.000 1.048 116 K CA 0.996 57.336 56.287 0.089 0.000 0.926 116 K CB -0.562 31.962 32.500 0.040 0.000 0.713 116 K HN 0.099 nan 8.250 nan 0.000 0.444 117 L N 1.388 122.641 121.223 0.050 0.000 2.083 117 L HA -0.096 4.245 4.340 0.002 0.000 0.209 117 L C 2.070 178.958 176.870 0.031 0.000 1.083 117 L CA 1.367 56.235 54.840 0.046 0.000 0.752 117 L CB -0.472 41.599 42.059 0.021 0.000 0.899 117 L HN 0.101 nan 8.230 nan 0.000 0.433 118 I N -1.475 119.070 120.570 -0.042 0.000 2.133 118 I HA -0.300 3.872 4.170 0.002 0.000 0.238 118 I C 2.247 178.185 176.117 -0.298 0.000 1.074 118 I CA 1.520 62.648 61.300 -0.286 0.000 1.342 118 I CB -0.750 37.116 38.000 -0.224 0.000 1.053 118 I HN 0.198 nan 8.210 nan 0.000 0.404 119 T N 0.382 114.946 114.554 0.018 0.000 2.624 119 T HA -0.346 4.006 4.350 0.002 0.000 0.266 119 T C 1.775 176.556 174.700 0.134 0.000 1.050 119 T CA 2.444 64.684 62.100 0.233 0.000 1.163 119 T CB -0.696 68.398 68.868 0.376 0.000 0.861 119 T HN 0.406 nan 8.240 nan 0.000 0.443 120 Y N 1.908 122.208 120.300 0.000 0.000 2.165 120 Y HA -0.061 4.488 4.550 -0.000 0.000 0.286 120 Y C 2.460 178.318 175.900 -0.070 0.000 1.155 120 Y CA 1.026 59.121 58.100 -0.008 0.000 1.164 120 Y CB -0.786 37.667 38.460 -0.011 0.000 0.978 120 Y HN 0.197 nan 8.280 nan 0.000 0.513 121 A N -0.202 122.498 122.820 -0.199 0.000 1.877 121 A HA -0.140 4.181 4.320 0.002 0.000 0.216 121 A C 1.897 179.264 177.584 -0.362 0.000 1.186 121 A CA 1.778 53.585 52.037 -0.382 0.000 0.620 121 A CB -1.269 17.448 19.000 -0.471 0.000 0.822 121 A HN 0.487 nan 8.150 nan 0.000 0.443 122 F N -0.402 119.377 119.950 -0.285 0.000 2.512 122 F HA 0.133 4.661 4.527 0.001 0.000 0.296 122 F C 1.824 177.552 175.800 -0.121 0.000 1.110 122 F CA 0.854 58.690 58.000 -0.272 0.000 1.446 122 F CB -0.132 38.550 39.000 -0.530 0.000 1.092 122 F HN 0.284 nan 8.300 nan 0.000 0.554 123 E N -0.697 119.555 120.200 0.086 0.000 2.651 123 E HA 0.076 4.427 4.350 0.002 0.000 0.208 123 E C 0.910 177.504 176.600 -0.010 0.000 0.997 123 E CA 0.069 56.531 56.400 0.104 0.000 1.020 123 E CB 0.440 30.262 29.700 0.204 0.000 1.052 123 E HN 0.219 nan 8.360 nan 0.000 0.465 124 E N -0.770 119.336 120.200 -0.157 0.000 2.926 124 E HA 0.085 4.436 4.350 0.002 0.000 0.232 124 E C 1.547 177.978 176.600 -0.281 0.000 1.095 124 E CA 0.156 56.418 56.400 -0.229 0.000 1.755 124 E CB 0.175 29.654 29.700 -0.367 0.000 2.411 124 E HN 0.118 nan 8.360 nan 0.000 1.046 125 L N 1.295 122.267 121.223 -0.418 0.000 2.509 125 L HA 0.176 4.517 4.340 0.002 0.000 0.222 125 L C 0.102 176.889 176.870 -0.138 0.000 1.123 125 L CA 0.423 55.106 54.840 -0.262 0.000 0.856 125 L CB -0.317 41.575 42.059 -0.277 0.000 0.985 125 L HN 0.115 nan 8.230 nan 0.000 0.456 126 E N 0.734 120.865 120.200 -0.116 0.000 2.440 126 E HA -0.210 4.141 4.350 0.002 0.000 0.246 126 E C -0.072 176.531 176.600 0.006 0.000 1.165 126 E CA 0.026 56.410 56.400 -0.027 0.000 0.726 126 E CB -1.384 28.302 29.700 -0.023 0.000 1.271 126 E HN 0.447 nan 8.360 nan 0.000 0.397 127 L N 0.163 121.393 121.223 0.011 0.000 2.476 127 L HA 0.099 4.440 4.340 0.002 0.000 0.264 127 L C 1.933 178.892 176.870 0.150 0.000 1.224 127 L CA 0.386 55.252 54.840 0.044 0.000 0.821 127 L CB 0.112 42.165 42.059 -0.010 0.000 1.101 127 L HN 0.213 nan 8.230 nan 0.000 0.488 128 N N 0.344 119.105 118.700 0.100 0.000 2.454 128 N HA 0.022 4.763 4.740 0.002 0.000 0.177 128 N C 0.347 175.936 175.510 0.132 0.000 1.049 128 N CA 0.016 53.106 53.050 0.068 0.000 0.887 128 N CB 0.855 39.347 38.487 0.008 0.000 1.095 128 N HN 0.569 nan 8.380 nan 0.000 0.446 129 R N 0.840 121.422 120.500 0.137 0.000 2.686 129 R HA 0.517 4.858 4.340 0.002 0.000 0.286 129 R C -1.779 174.564 176.300 0.072 0.000 0.969 129 R CA -0.430 55.736 56.100 0.110 0.000 0.898 129 R CB 2.007 32.336 30.300 0.048 0.000 1.183 129 R HN -0.190 nan 8.270 nan 0.000 0.456 130 V N 2.661 122.588 119.914 0.022 0.000 2.686 130 V HA 0.749 4.871 4.120 0.002 0.000 0.306 130 V C -0.785 175.371 176.094 0.105 0.000 1.065 130 V CA -0.515 61.758 62.300 -0.045 0.000 0.894 130 V CB 1.780 33.449 31.823 -0.258 0.000 1.004 130 V HN 1.008 nan 8.190 nan 0.000 0.424 131 A N 5.373 128.298 122.820 0.177 0.000 2.386 131 A HA 0.989 5.310 4.320 0.002 0.000 0.308 131 A C -1.125 176.634 177.584 0.291 0.000 1.128 131 A CA -0.672 51.559 52.037 0.324 0.000 0.789 131 A CB 1.513 20.680 19.000 0.278 0.000 1.325 131 A HN 0.717 nan 8.150 nan 0.000 0.437 132 I N 0.332 121.063 120.570 0.269 0.000 2.619 132 I HA 0.440 4.611 4.170 0.002 0.000 0.292 132 I C -0.333 175.784 176.117 -0.000 0.000 1.100 132 I CA -0.493 60.832 61.300 0.042 0.000 1.043 132 I CB 2.096 40.000 38.000 -0.160 0.000 1.239 132 I HN 0.980 nan 8.210 nan 0.000 0.420 133 C N 4.297 123.506 119.300 -0.152 0.000 2.913 133 C HA 1.060 5.521 4.460 0.002 0.000 0.322 133 C C -0.342 174.518 174.990 -0.216 0.000 1.292 133 C CA -0.262 58.569 59.018 -0.312 0.000 1.649 133 C CB 1.310 28.519 27.740 -0.884 0.000 2.139 133 C HN 1.050 nan 8.230 nan 0.000 0.475 134 A N 0.507 123.209 122.820 -0.197 0.000 2.586 134 A HA 0.853 5.175 4.320 0.002 0.000 0.291 134 A C -0.526 176.966 177.584 -0.153 0.000 1.062 134 A CA 0.021 51.952 52.037 -0.176 0.000 0.666 134 A CB 0.253 19.159 19.000 -0.158 0.000 1.281 134 A HN 2.621 nan 8.150 nan 0.000 0.421 135 A N 0.287 122.991 122.820 -0.193 0.000 2.450 135 A HA 0.485 4.806 4.320 0.002 0.000 0.255 135 A C 1.345 178.847 177.584 -0.138 0.000 1.096 135 A CA 0.370 52.309 52.037 -0.163 0.000 0.778 135 A CB 0.037 18.896 19.000 -0.236 0.000 1.031 135 A HN 1.765 nan 8.150 nan 0.000 0.494 136 V N 3.114 122.983 119.914 -0.076 0.000 2.363 136 V HA -0.261 3.860 4.120 0.002 0.000 0.254 136 V C 2.085 178.146 176.094 -0.054 0.000 1.074 136 V CA 2.821 65.095 62.300 -0.042 0.000 1.069 136 V CB -0.536 31.285 31.823 -0.004 0.000 0.659 136 V HN 1.065 nan 8.190 nan 0.000 0.455 137 G N -0.787 107.958 108.800 -0.092 0.000 3.702 137 G HA2 0.048 4.009 3.960 0.002 0.000 0.288 137 G HA3 0.048 4.009 3.960 0.002 0.000 0.288 137 G C 0.298 175.122 174.900 -0.127 0.000 1.193 137 G CA -0.152 44.895 45.100 -0.088 0.000 0.952 137 G HN 0.398 nan 8.290 nan 0.000 0.544 138 N N 1.065 119.666 118.700 -0.165 0.000 3.228 138 N HA 0.129 4.870 4.740 0.002 0.000 0.289 138 N C 1.254 176.657 175.510 -0.178 0.000 1.419 138 N CA -0.339 52.567 53.050 -0.241 0.000 1.088 138 N CB 0.243 38.456 38.487 -0.458 0.000 1.357 138 N HN 0.365 nan 8.380 nan 0.000 0.504 139 E N 0.845 120.990 120.200 -0.091 0.000 2.095 139 E HA -0.286 4.065 4.350 0.002 0.000 0.212 139 E C 1.056 177.625 176.600 -0.052 0.000 1.044 139 E CA 1.525 57.896 56.400 -0.048 0.000 0.857 139 E CB 0.163 29.854 29.700 -0.016 0.000 0.764 139 E HN 0.509 nan 8.360 nan 0.000 0.462 140 K N 0.262 120.647 120.400 -0.025 0.000 2.152 140 K HA -0.130 4.192 4.320 0.002 0.000 0.206 140 K C 2.377 178.977 176.600 -0.000 0.000 1.048 140 K CA 1.112 57.428 56.287 0.049 0.000 0.933 140 K CB -0.294 32.339 32.500 0.221 0.000 0.721 140 K HN 0.007 nan 8.250 nan 0.000 0.447 141 S N 0.816 116.381 115.700 -0.225 0.000 2.348 141 S HA -0.065 4.407 4.470 0.002 0.000 0.219 141 S C 1.983 176.519 174.600 -0.107 0.000 1.033 141 S CA 0.429 58.503 58.200 -0.210 0.000 0.974 141 S CB 0.033 62.899 63.200 -0.556 0.000 0.868 141 S HN 0.168 nan 8.310 nan 0.000 0.459 142 R N 1.166 121.585 120.500 -0.134 0.000 2.153 142 R HA -0.153 4.188 4.340 0.002 0.000 0.252 142 R C 2.391 178.573 176.300 -0.196 0.000 1.158 142 R CA 1.451 57.488 56.100 -0.104 0.000 0.975 142 R CB -1.281 29.024 30.300 0.008 0.000 0.871 142 R HN 0.562 nan 8.270 nan 0.000 0.450 143 A N 0.370 123.120 122.820 -0.117 0.000 2.076 143 A HA -0.095 4.227 4.320 0.002 0.000 0.220 143 A C 2.434 179.919 177.584 -0.166 0.000 1.160 143 A CA 1.283 53.254 52.037 -0.109 0.000 0.653 143 A CB -0.304 18.664 19.000 -0.053 0.000 0.801 143 A HN 0.127 nan 8.150 nan 0.000 0.455 144 V N 0.407 120.202 119.914 -0.199 0.000 2.283 144 V HA -0.128 3.993 4.120 0.002 0.000 0.243 144 V C -0.107 175.784 176.094 -0.338 0.000 1.039 144 V CA 2.362 64.515 62.300 -0.244 0.000 1.016 144 V CB -1.262 30.377 31.823 -0.307 0.000 0.650 144 V HN 0.377 nan 8.190 nan 0.000 0.449 145 P HA -0.158 nan 4.420 nan 0.000 0.215 145 P C 1.519 178.587 177.300 -0.388 0.000 1.157 145 P CA 1.433 64.036 63.100 -0.829 0.000 0.868 145 P CB -0.035 30.901 31.700 -1.274 0.000 0.788 146 E N -0.885 119.084 120.200 -0.384 0.000 2.204 146 E HA -0.182 4.169 4.350 0.002 0.000 0.195 146 E C 2.264 178.854 176.600 -0.017 0.000 0.990 146 E CA 0.541 56.871 56.400 -0.116 0.000 0.821 146 E CB -0.253 29.407 29.700 -0.068 0.000 0.750 146 E HN 0.118 nan 8.360 nan 0.000 0.477 147 R N 0.902 121.373 120.500 -0.048 0.000 2.075 147 R HA -0.021 4.320 4.340 0.002 0.000 0.226 147 R C 1.984 178.315 176.300 0.051 0.000 1.114 147 R CA 0.861 56.960 56.100 -0.002 0.000 0.972 147 R CB -0.070 30.213 30.300 -0.029 0.000 0.869 147 R HN 0.186 nan 8.270 nan 0.000 0.437 148 I N 0.157 120.770 120.570 0.072 0.000 3.444 148 I HA 0.008 4.180 4.170 0.002 0.000 0.287 148 I C 0.955 177.235 176.117 0.272 0.000 1.302 148 I CA 0.928 62.343 61.300 0.192 0.000 1.368 148 I CB 0.165 38.323 38.000 0.263 0.000 1.048 148 I HN 0.510 nan 8.210 nan 0.000 0.487 149 G N 0.538 109.483 108.800 0.241 0.000 2.142 149 G HA2 -0.258 3.704 3.960 0.002 0.000 0.225 149 G HA3 -0.258 3.704 3.960 0.002 0.000 0.225 149 G C 0.185 175.267 174.900 0.304 0.000 1.015 149 G CA -0.603 44.642 45.100 0.241 0.000 0.716 149 G HN 0.112 nan 8.290 nan 0.000 0.508 150 F N -0.359 119.643 119.950 0.086 0.000 2.472 150 F HA 0.661 5.189 4.527 0.002 0.000 0.312 150 F C 1.327 177.247 175.800 0.199 0.000 1.256 150 F CA -0.467 57.615 58.000 0.137 0.000 1.275 150 F CB 0.410 39.489 39.000 0.130 0.000 1.228 150 F HN 0.018 nan 8.300 nan 0.000 0.567 151 L N 0.534 121.994 121.223 0.394 0.000 2.365 151 L HA 0.348 4.690 4.340 0.002 0.000 0.273 151 L C -0.227 176.830 176.870 0.313 0.000 1.000 151 L CA -0.949 54.074 54.840 0.305 0.000 0.819 151 L CB 1.832 43.990 42.059 0.165 0.000 1.284 151 L HN 0.532 nan 8.230 nan 0.000 0.418 152 E N 1.701 122.003 120.200 0.170 0.000 2.376 152 E HA -0.012 4.339 4.350 0.002 0.000 0.266 152 E C 0.150 176.724 176.600 -0.045 0.000 1.009 152 E CA 0.306 56.602 56.400 -0.174 0.000 0.902 152 E CB 0.827 30.382 29.700 -0.242 0.000 0.972 152 E HN 0.587 nan 8.360 nan 0.000 0.439 153 E N 2.224 122.403 120.200 -0.034 0.000 2.399 153 E HA 0.205 4.556 4.350 0.002 0.000 0.205 153 E C 0.255 176.859 176.600 0.007 0.000 0.906 153 E CA 0.245 56.662 56.400 0.028 0.000 0.998 153 E CB 1.107 30.859 29.700 0.087 0.000 1.002 153 E HN 0.692 nan 8.360 nan 0.000 0.501 154 G N 0.398 109.204 108.800 0.010 0.000 2.321 154 G HA2 0.296 4.257 3.960 0.002 0.000 0.296 154 G HA3 0.296 4.257 3.960 0.002 0.000 0.296 154 G C -1.659 173.281 174.900 0.068 0.000 1.287 154 G CA -0.831 44.277 45.100 0.014 0.000 0.846 154 G HN -0.095 nan 8.290 nan 0.000 0.508 155 K N -0.800 119.639 120.400 0.064 0.000 2.443 155 K HA 0.745 5.066 4.320 0.002 0.000 0.251 155 K C -0.721 175.957 176.600 0.131 0.000 0.972 155 K CA -0.603 55.753 56.287 0.114 0.000 0.833 155 K CB 2.598 35.132 32.500 0.057 0.000 1.317 155 K HN 0.837 nan 8.250 nan 0.000 0.441 156 A N 2.532 125.472 122.820 0.199 0.000 2.256 156 A HA 0.344 4.666 4.320 0.002 0.000 0.317 156 A C -0.509 177.148 177.584 0.122 0.000 1.318 156 A CA -0.711 51.428 52.037 0.170 0.000 0.894 156 A CB 0.269 19.441 19.000 0.287 0.000 1.165 156 A HN 0.646 nan 8.150 nan 0.000 0.525 157 R N 2.860 123.411 120.500 0.085 0.000 2.404 157 R HA 0.180 4.521 4.340 0.002 0.000 0.315 157 R C -0.846 175.509 176.300 0.092 0.000 1.032 157 R CA -0.053 56.094 56.100 0.078 0.000 0.992 157 R CB 0.045 30.375 30.300 0.050 0.000 0.959 157 R HN 0.732 nan 8.270 nan 0.000 0.428 158 D N 1.771 122.249 120.400 0.129 0.000 2.870 158 D HA -0.144 4.498 4.640 0.002 0.000 0.228 158 D C 1.160 177.560 176.300 0.167 0.000 1.147 158 D CA 1.482 55.581 54.000 0.165 0.000 0.757 158 D CB -1.268 39.578 40.800 0.075 0.000 1.091 158 D HN 0.900 nan 8.370 nan 0.000 0.429 159 G N -0.699 108.194 108.800 0.156 0.000 2.509 159 G HA2 0.068 4.029 3.960 0.002 0.000 0.218 159 G HA3 0.068 4.029 3.960 0.002 0.000 0.218 159 G C 0.722 175.726 174.900 0.174 0.000 1.124 159 G CA 0.154 45.351 45.100 0.162 0.000 0.776 159 G HN 0.397 nan 8.290 nan 0.000 0.547 160 L N -0.894 120.439 121.223 0.184 0.000 2.342 160 L HA 0.638 4.979 4.340 0.002 0.000 0.271 160 L C -1.489 175.533 176.870 0.253 0.000 1.008 160 L CA -1.274 53.682 54.840 0.192 0.000 0.818 160 L CB 2.499 44.644 42.059 0.143 0.000 1.296 160 L HN 0.116 nan 8.230 nan 0.000 0.427 161 Y N 3.465 123.840 120.300 0.124 0.000 2.749 161 Y HA 0.393 4.944 4.550 0.002 0.000 0.343 161 Y C -0.645 175.328 175.900 0.122 0.000 1.015 161 Y CA -0.569 57.605 58.100 0.124 0.000 1.270 161 Y CB 1.254 39.764 38.460 0.084 0.000 1.097 161 Y HN 0.186 nan 8.280 nan 0.000 0.571 162 V N 3.782 123.794 119.914 0.162 0.000 2.539 162 V HA 0.165 4.286 4.120 0.002 0.000 0.292 162 V C -0.005 176.161 176.094 0.121 0.000 1.045 162 V CA -1.278 61.118 62.300 0.161 0.000 0.945 162 V CB 1.224 33.138 31.823 0.151 0.000 0.993 162 V HN 0.794 nan 8.190 nan 0.000 0.464 163 N N 3.756 122.528 118.700 0.121 0.000 2.777 163 N HA -0.180 4.561 4.740 0.002 0.000 0.290 163 N C 0.573 176.130 175.510 0.080 0.000 1.040 163 N CA 1.662 54.769 53.050 0.095 0.000 0.819 163 N CB -0.921 37.609 38.487 0.072 0.000 0.952 163 N HN 1.581 nan 8.380 nan 0.000 0.584 167 H N 1.079 120.109 119.070 -0.068 0.000 3.016 167 H HA 0.218 4.775 4.556 0.002 0.000 0.362 167 H C -0.944 174.397 175.328 0.021 0.000 1.233 167 H CA -0.664 55.348 56.048 -0.059 0.000 1.124 167 H CB 2.383 32.102 29.762 -0.071 0.000 1.850 167 H HN 0.561 nan 8.280 nan 0.000 0.549 168 D N 1.345 121.837 120.400 0.152 0.000 2.264 168 D HA 0.247 4.889 4.640 0.002 0.000 0.249 168 D C 0.212 176.559 176.300 0.077 0.000 1.070 168 D CA -0.299 53.767 54.000 0.109 0.000 0.912 168 D CB 1.555 42.402 40.800 0.078 0.000 1.193 168 D HN 0.176 nan 8.370 nan 0.000 0.427 169 L N 1.534 122.807 121.223 0.082 0.000 2.295 169 L HA 0.366 4.707 4.340 0.002 0.000 0.285 169 L C -0.192 176.697 176.870 0.032 0.000 1.035 169 L CA -0.908 53.948 54.840 0.026 0.000 0.806 169 L CB 1.853 43.953 42.059 0.068 0.000 1.214 169 L HN 0.047 nan 8.230 nan 0.000 0.426 170 V N 4.552 124.430 119.914 -0.060 0.000 2.483 170 V HA 0.409 4.530 4.120 0.002 0.000 0.295 170 V C -0.928 175.051 176.094 -0.191 0.000 1.035 170 V CA -0.259 61.999 62.300 -0.069 0.000 0.896 170 V CB 1.635 33.374 31.823 -0.139 0.000 0.986 170 V HN 0.467 nan 8.190 nan 0.000 0.447 171 Y N 5.517 125.745 120.300 -0.119 0.000 2.376 171 Y HA 0.652 5.203 4.550 0.002 0.000 0.325 171 Y C -0.500 175.330 175.900 -0.117 0.000 1.199 171 Y CA -0.109 57.971 58.100 -0.033 0.000 1.206 171 Y CB 1.698 40.160 38.460 0.004 0.000 1.229 171 Y HN 0.630 nan 8.280 nan 0.000 0.480 172 Y N 0.127 120.541 120.300 0.190 0.000 2.524 172 Y HA 0.580 5.131 4.550 0.002 0.000 0.347 172 Y C -0.514 175.633 175.900 0.411 0.000 1.005 172 Y CA -0.914 57.339 58.100 0.254 0.000 1.025 172 Y CB 2.417 40.982 38.460 0.175 0.000 1.275 172 Y HN 0.515 nan 8.280 nan 0.000 0.460 173 S N 2.220 118.246 115.700 0.544 0.000 2.541 173 S HA 0.745 5.217 4.470 0.002 0.000 0.271 173 S C -2.172 172.392 174.600 -0.059 0.000 1.133 173 S CA -0.784 57.588 58.200 0.286 0.000 0.876 173 S CB 2.091 65.394 63.200 0.172 0.000 1.105 173 S HN 0.561 nan 8.310 nan 0.000 0.470 174 L N 2.580 123.564 121.223 -0.399 0.000 2.356 174 L HA 0.625 4.966 4.340 0.002 0.000 0.277 174 L C -1.388 175.401 176.870 -0.135 0.000 0.996 174 L CA -0.957 53.602 54.840 -0.468 0.000 0.822 174 L CB 1.224 42.625 42.059 -1.096 0.000 1.256 174 L HN 0.842 nan 8.230 nan 0.000 0.413 175 L N 5.301 126.448 121.223 -0.128 0.000 2.275 175 L HA 0.365 4.706 4.340 0.002 0.000 0.288 175 L C 1.419 178.073 176.870 -0.359 0.000 1.046 175 L CA -0.554 54.200 54.840 -0.142 0.000 0.805 175 L CB 1.346 43.351 42.059 -0.091 0.000 1.193 175 L HN 0.797 nan 8.230 nan 0.000 0.426 176 K N 3.597 123.602 120.400 -0.659 0.000 2.293 176 K HA -0.184 4.137 4.320 0.002 0.000 0.204 176 K C 1.736 178.053 176.600 -0.473 0.000 1.045 176 K CA 1.615 57.198 56.287 -1.175 0.000 0.933 176 K CB 0.101 32.017 32.500 -0.973 0.000 0.736 176 K HN 0.661 nan 8.250 nan 0.000 0.463 177 R N 0.162 120.515 120.500 -0.244 0.000 2.313 177 R HA -0.005 4.336 4.340 0.002 0.000 0.199 177 R C -0.374 175.894 176.300 -0.053 0.000 0.958 177 R CA 0.566 56.601 56.100 -0.109 0.000 1.047 177 R CB 0.052 30.307 30.300 -0.075 0.000 0.955 177 R HN 0.256 nan 8.270 nan 0.000 0.481 178 E N 0.259 120.425 120.200 -0.056 0.000 2.598 178 E HA 0.134 4.486 4.350 0.002 0.000 0.233 178 E C -1.391 175.297 176.600 0.147 0.000 1.173 178 E CA -0.466 55.946 56.400 0.021 0.000 1.473 178 E CB 0.094 29.796 29.700 0.004 0.000 1.398 178 E HN 0.251 nan 8.360 nan 0.000 0.431 179 W N 0.000 121.221 121.300 -0.132 0.000 2.388 179 W HA 0.000 4.661 4.660 0.001 0.000 0.303 179 W CA 0.000 57.287 57.345 -0.097 0.000 1.226 179 W CB 0.000 29.355 29.460 -0.175 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535