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 2czj_1_G DATA FIRST_RESID 4 DATA SEQUENCE VLENRRARHD YEILETYEAG IALKGTEVKS LRAGKVDFTG SFARFEDGEL DATA SEQUENCE YLENLYIAPY EKGSYANVDP RRKRKLLLHK HELRRLLGKV EQKGLTLVPL DATA SEQUENCE KIYFNERGYA KVLLGLARGK 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.139 176.094 0.075 0.000 1.182 4 V CA 0.000 62.350 62.300 0.084 0.000 1.235 4 V CB 0.000 31.860 31.823 0.062 0.000 1.184 5 L N 5.786 127.051 121.223 0.069 0.000 2.404 5 L HA 0.873 5.213 4.340 -0.000 0.000 0.272 5 L C -0.605 176.348 176.870 0.138 0.000 0.980 5 L CA -0.352 54.527 54.840 0.064 0.000 0.836 5 L CB 2.066 44.122 42.059 -0.004 0.000 1.238 5 L HN 0.783 nan 8.230 nan 0.000 0.408 6 E N 2.392 122.721 120.200 0.214 0.000 2.449 6 E HA 0.299 4.649 4.350 -0.000 0.000 0.278 6 E C -1.442 175.367 176.600 0.349 0.000 0.992 6 E CA -0.968 55.604 56.400 0.287 0.000 0.807 6 E CB 1.198 30.957 29.700 0.097 0.000 1.350 6 E HN 0.284 nan 8.360 nan 0.000 0.462 7 N N 0.775 119.402 118.700 -0.122 0.000 2.430 7 N HA 0.133 4.873 4.740 -0.000 0.000 0.265 7 N C 0.170 175.583 175.510 -0.163 0.000 1.100 7 N CA -0.057 52.710 53.050 -0.471 0.000 0.961 7 N CB 0.533 38.454 38.487 -0.943 0.000 1.075 7 N HN 0.380 nan 8.380 nan 0.000 0.478 8 R N 2.607 123.084 120.500 -0.038 0.000 2.307 8 R HA 0.237 4.577 4.340 -0.000 0.000 0.200 8 R C 0.437 176.756 176.300 0.032 0.000 0.893 8 R CA 0.144 56.242 56.100 -0.003 0.000 1.042 8 R CB 0.367 30.703 30.300 0.060 0.000 1.059 8 R HN 0.482 nan 8.270 nan 0.000 0.530 9 R N -0.093 120.442 120.500 0.058 0.000 2.427 9 R HA 0.286 4.626 4.340 -0.000 0.000 0.262 9 R C 1.006 177.411 176.300 0.176 0.000 0.943 9 R CA 0.172 56.385 56.100 0.188 0.000 1.081 9 R CB 0.581 31.014 30.300 0.223 0.000 1.166 9 R HN 0.030 nan 8.270 nan 0.000 0.534 10 A N 0.274 123.018 122.820 -0.127 0.000 2.235 10 A HA -0.019 4.301 4.320 -0.000 0.000 0.208 10 A C 1.814 179.358 177.584 -0.067 0.000 1.172 10 A CA 0.746 52.532 52.037 -0.418 0.000 0.786 10 A CB 0.041 18.738 19.000 -0.504 0.000 0.804 10 A HN 0.160 nan 8.150 nan 0.000 0.479 11 R N -2.508 118.008 120.500 0.028 0.000 2.197 11 R HA 0.158 4.497 4.340 -0.000 0.000 0.188 11 R C 1.809 178.158 176.300 0.082 0.000 1.015 11 R CA 0.254 56.359 56.100 0.009 0.000 1.132 11 R CB -0.374 29.842 30.300 -0.140 0.000 1.134 11 R HN 0.454 nan 8.270 nan 0.000 0.560 12 H N 0.983 120.120 119.070 0.111 0.000 2.357 12 H HA -0.145 4.411 4.556 -0.000 0.000 0.296 12 H C 0.832 176.185 175.328 0.042 0.000 1.108 12 H CA 1.547 57.635 56.048 0.067 0.000 1.273 12 H CB 0.084 29.880 29.762 0.056 0.000 1.367 12 H HN 0.181 nan 8.280 nan 0.000 0.498 13 D N -1.022 119.506 120.400 0.212 0.000 2.402 13 D HA 0.051 4.691 4.640 -0.000 0.000 0.216 13 D C -0.705 175.300 176.300 -0.491 0.000 1.128 13 D CA 0.076 53.960 54.000 -0.193 0.000 0.833 13 D CB 0.416 40.966 40.800 -0.418 0.000 0.971 13 D HN 0.179 nan 8.370 nan 0.000 0.503 14 Y N 0.102 120.405 120.300 0.004 0.000 2.562 14 Y HA 0.354 4.904 4.550 -0.000 0.000 0.345 14 Y C -0.115 175.771 175.900 -0.023 0.000 1.045 14 Y CA -1.247 56.846 58.100 -0.012 0.000 1.028 14 Y CB 1.288 39.732 38.460 -0.026 0.000 1.297 14 Y HN -0.308 nan 8.280 nan 0.000 0.463 15 E N 2.561 122.850 120.200 0.148 0.000 2.141 15 E HA 0.525 4.875 4.350 -0.000 0.000 0.259 15 E C -1.375 175.262 176.600 0.061 0.000 0.883 15 E CA -0.675 55.765 56.400 0.068 0.000 0.744 15 E CB 0.638 30.360 29.700 0.036 0.000 1.150 15 E HN 0.546 nan 8.360 nan 0.000 0.420 16 I N 2.998 123.583 120.570 0.025 0.000 2.713 16 I HA 0.232 4.402 4.170 -0.000 0.000 0.300 16 I C 0.539 176.640 176.117 -0.027 0.000 1.009 16 I CA -0.306 60.986 61.300 -0.012 0.000 1.305 16 I CB 0.509 38.478 38.000 -0.050 0.000 1.430 16 I HN 0.532 nan 8.210 nan 0.000 0.546 17 L N 0.875 122.070 121.223 -0.047 0.000 3.468 17 L HA 0.430 4.769 4.340 -0.000 0.000 0.181 17 L C 0.562 177.373 176.870 -0.099 0.000 1.344 17 L CA -0.370 54.436 54.840 -0.057 0.000 1.236 17 L CB -0.293 41.740 42.059 -0.043 0.000 1.635 17 L HN 0.738 nan 8.230 nan 0.000 0.759 18 E N -0.036 120.075 120.200 -0.149 0.000 2.239 18 E HA 0.523 4.873 4.350 -0.000 0.000 0.261 18 E C -1.270 175.120 176.600 -0.350 0.000 1.016 18 E CA -0.646 55.602 56.400 -0.252 0.000 0.882 18 E CB 1.645 31.163 29.700 -0.303 0.000 1.190 18 E HN 0.043 nan 8.360 nan 0.000 0.415 19 T N 0.363 114.646 114.554 -0.452 0.000 2.906 19 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 19 T C -1.475 172.928 174.700 -0.495 0.000 1.061 19 T CA -0.581 61.292 62.100 -0.378 0.000 1.000 19 T CB 0.646 69.405 68.868 -0.181 0.000 1.103 19 T HN 0.344 nan 8.240 nan 0.000 0.486 20 Y N 0.896 121.192 120.300 -0.006 0.000 2.576 20 Y HA 0.418 4.968 4.550 -0.000 0.000 0.346 20 Y C 0.101 176.012 175.900 0.019 0.000 1.018 20 Y CA -1.665 56.432 58.100 -0.004 0.000 1.050 20 Y CB 1.488 39.936 38.460 -0.020 0.000 1.280 20 Y HN 0.600 nan 8.280 nan 0.000 0.474 21 E N 1.100 121.433 120.200 0.221 0.000 2.073 21 E HA 0.723 5.073 4.350 -0.000 0.000 0.269 21 E C -1.239 175.416 176.600 0.092 0.000 0.917 21 E CA -0.947 55.550 56.400 0.161 0.000 0.757 21 E CB 1.380 31.155 29.700 0.124 0.000 1.111 21 E HN 0.573 nan 8.360 nan 0.000 0.410 22 A N 3.267 126.145 122.820 0.097 0.000 2.287 22 A HA 0.625 4.945 4.320 -0.000 0.000 0.317 22 A C 0.394 177.969 177.584 -0.015 0.000 1.220 22 A CA -0.385 51.654 52.037 0.004 0.000 0.835 22 A CB 1.212 20.211 19.000 -0.002 0.000 1.180 22 A HN 0.685 nan 8.150 nan 0.000 0.500 23 G N 1.011 109.783 108.800 -0.046 0.000 2.483 23 G HA2 0.506 4.466 3.960 -0.000 0.000 0.248 23 G HA3 0.506 4.466 3.960 -0.000 0.000 0.248 23 G C -0.543 174.317 174.900 -0.067 0.000 1.248 23 G CA -0.082 44.991 45.100 -0.045 0.000 0.838 23 G HN 0.615 nan 8.290 nan 0.000 0.566 24 I N 0.346 120.885 120.570 -0.052 0.000 2.582 24 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 24 I C 0.320 176.423 176.117 -0.024 0.000 1.066 24 I CA -1.101 60.168 61.300 -0.052 0.000 1.053 24 I CB 2.246 40.214 38.000 -0.054 0.000 1.241 24 I HN 0.554 nan 8.210 nan 0.000 0.421 25 A N 6.506 129.307 122.820 -0.032 0.000 2.527 25 A HA 0.743 5.063 4.320 -0.000 0.000 0.313 25 A C -0.455 177.141 177.584 0.019 0.000 1.410 25 A CA -0.074 51.959 52.037 -0.006 0.000 1.060 25 A CB -0.558 18.430 19.000 -0.020 0.000 1.137 25 A HN 0.605 nan 8.150 nan 0.000 0.542 26 L N 1.431 122.682 121.223 0.046 0.000 2.335 26 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 26 L C 0.028 176.929 176.870 0.051 0.000 1.016 26 L CA -0.668 54.197 54.840 0.042 0.000 0.805 26 L CB 1.188 43.273 42.059 0.043 0.000 1.311 26 L HN 0.404 nan 8.230 nan 0.000 0.456 27 K N -0.229 120.194 120.400 0.038 0.000 2.164 27 K HA 0.422 4.742 4.320 -0.000 0.000 0.258 27 K C 0.985 177.610 176.600 0.042 0.000 0.951 27 K CA -0.131 56.179 56.287 0.038 0.000 0.844 27 K CB 1.240 33.756 32.500 0.027 0.000 1.099 27 K HN 0.618 nan 8.250 nan 0.000 0.435 28 G N 0.509 109.332 108.800 0.039 0.000 2.631 28 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 28 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 28 G C 1.225 176.152 174.900 0.045 0.000 1.095 28 G CA 1.907 47.025 45.100 0.029 0.000 0.727 28 G HN 0.620 nan 8.290 nan 0.000 0.587 29 T N -0.526 114.063 114.554 0.059 0.000 2.939 29 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 29 T C 2.180 176.938 174.700 0.097 0.000 1.041 29 T CA 1.231 63.389 62.100 0.095 0.000 1.142 29 T CB -0.131 68.789 68.868 0.087 0.000 0.874 29 T HN 0.448 nan 8.240 nan 0.000 0.452 30 E N 0.735 120.969 120.200 0.055 0.000 2.085 30 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 30 E C 2.277 178.908 176.600 0.052 0.000 0.994 30 E CA 1.406 57.827 56.400 0.035 0.000 0.801 30 E CB -0.404 29.298 29.700 0.002 0.000 0.743 30 E HN 0.362 nan 8.360 nan 0.000 0.453 31 V N 2.266 122.211 119.914 0.053 0.000 2.225 31 V HA -0.346 3.774 4.120 -0.000 0.000 0.252 31 V C 2.320 178.460 176.094 0.077 0.000 1.055 31 V CA 2.033 64.367 62.300 0.057 0.000 1.032 31 V CB -0.665 31.174 31.823 0.028 0.000 0.655 31 V HN 0.198 nan 8.190 nan 0.000 0.458 32 K N -0.117 120.338 120.400 0.091 0.000 2.160 32 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 32 K C 2.510 179.165 176.600 0.092 0.000 1.047 32 K CA 1.731 58.084 56.287 0.111 0.000 0.930 32 K CB -0.632 31.997 32.500 0.215 0.000 0.720 32 K HN 0.514 nan 8.250 nan 0.000 0.450 33 S N 1.051 116.824 115.700 0.121 0.000 2.419 33 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 33 S C 1.905 176.511 174.600 0.011 0.000 1.016 33 S CA 0.694 58.918 58.200 0.039 0.000 0.974 33 S CB -0.098 63.143 63.200 0.069 0.000 0.786 33 S HN 0.229 nan 8.310 nan 0.000 0.492 34 L N 0.403 121.662 121.223 0.059 0.000 2.109 34 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 34 L C 2.730 179.732 176.870 0.219 0.000 1.086 34 L CA 0.866 55.773 54.840 0.112 0.000 0.760 34 L CB -0.647 41.503 42.059 0.152 0.000 0.910 34 L HN 0.178 nan 8.230 nan 0.000 0.437 35 R N 0.678 121.256 120.500 0.129 0.000 2.237 35 R HA -0.012 4.328 4.340 -0.000 0.000 0.219 35 R C 2.045 178.330 176.300 -0.024 0.000 1.080 35 R CA 1.129 57.209 56.100 -0.034 0.000 0.995 35 R CB -0.232 29.940 30.300 -0.214 0.000 0.875 35 R HN 0.371 nan 8.270 nan 0.000 0.462 36 A N 0.249 123.048 122.820 -0.036 0.000 2.147 36 A HA 0.238 4.558 4.320 -0.000 0.000 0.211 36 A C 1.257 178.820 177.584 -0.034 0.000 1.160 36 A CA 0.621 52.609 52.037 -0.081 0.000 0.781 36 A CB 0.167 19.048 19.000 -0.199 0.000 0.842 36 A HN 0.342 nan 8.150 nan 0.000 0.475 37 G N 0.124 108.931 108.800 0.011 0.000 2.333 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.296 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.296 37 G C 0.375 175.263 174.900 -0.019 0.000 1.059 37 G CA 0.510 45.617 45.100 0.013 0.000 1.050 37 G HN 0.262 nan 8.290 nan 0.000 0.508 38 K N -0.460 119.920 120.400 -0.033 0.000 2.440 38 K HA 0.271 4.591 4.320 -0.000 0.000 0.206 38 K C 1.332 177.928 176.600 -0.008 0.000 1.025 38 K CA 0.542 56.814 56.287 -0.026 0.000 1.135 38 K CB 0.625 33.102 32.500 -0.038 0.000 0.856 38 K HN 0.897 nan 8.250 nan 0.000 0.502 39 V N -0.959 118.933 119.914 -0.036 0.000 2.863 39 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 39 V C -0.170 175.887 176.094 -0.061 0.000 1.061 39 V CA -0.816 61.456 62.300 -0.045 0.000 1.024 39 V CB 1.824 33.566 31.823 -0.135 0.000 1.049 39 V HN 0.182 nan 8.190 nan 0.000 0.471 40 D N 2.131 122.514 120.400 -0.028 0.000 2.593 40 D HA 0.260 4.900 4.640 -0.000 0.000 0.251 40 D C -0.074 176.235 176.300 0.015 0.000 1.140 40 D CA -0.534 53.465 54.000 -0.002 0.000 0.855 40 D CB 1.730 42.536 40.800 0.011 0.000 1.267 40 D HN 0.442 nan 8.370 nan 0.000 0.532 41 F N 1.860 121.802 119.950 -0.013 0.000 2.494 41 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 41 F C 1.438 177.211 175.800 -0.045 0.000 1.106 41 F CA 0.603 58.578 58.000 -0.043 0.000 1.452 41 F CB -0.350 38.617 39.000 -0.054 0.000 1.085 41 F HN 0.298 nan 8.300 nan 0.000 0.569 42 T N 0.851 115.501 114.554 0.159 0.000 2.800 42 T HA 0.244 4.594 4.350 -0.000 0.000 0.283 42 T C 0.863 175.607 174.700 0.073 0.000 0.999 42 T CA 1.002 63.163 62.100 0.101 0.000 1.176 42 T CB -0.458 68.449 68.868 0.064 0.000 0.973 42 T HN 0.635 nan 8.240 nan 0.000 0.519 43 G N 3.714 112.556 108.800 0.069 0.000 2.374 43 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.289 43 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.289 43 G C 0.095 174.885 174.900 -0.182 0.000 1.004 43 G CA -0.051 45.069 45.100 0.033 0.000 1.292 43 G HN 0.784 nan 8.290 nan 0.000 0.502 44 S N -0.238 115.318 115.700 -0.239 0.000 2.638 44 S HA 0.969 5.439 4.470 -0.000 0.000 0.302 44 S C -0.388 173.866 174.600 -0.576 0.000 1.096 44 S CA -0.315 57.536 58.200 -0.582 0.000 0.953 44 S CB 1.798 64.939 63.200 -0.098 0.000 1.107 44 S HN 1.287 nan 8.310 nan 0.000 0.503 45 F N -1.429 118.585 119.950 0.106 0.000 2.741 45 F HA 0.838 5.365 4.527 -0.000 0.000 0.311 45 F C -0.930 174.928 175.800 0.098 0.000 1.149 45 F CA -1.901 56.151 58.000 0.085 0.000 0.930 45 F CB 0.732 39.782 39.000 0.084 0.000 1.312 45 F HN 0.587 nan 8.300 nan 0.000 0.450 46 A N 1.971 125.022 122.820 0.384 0.000 2.310 46 A HA 0.898 5.218 4.320 -0.000 0.000 0.304 46 A C -0.819 176.923 177.584 0.264 0.000 1.231 46 A CA -0.674 51.540 52.037 0.296 0.000 0.799 46 A CB 0.855 19.971 19.000 0.193 0.000 1.162 46 A HN 0.747 nan 8.150 nan 0.000 0.486 47 R N 0.893 121.560 120.500 0.279 0.000 2.750 47 R HA 0.648 4.987 4.340 -0.000 0.000 0.281 47 R C -0.308 176.197 176.300 0.341 0.000 0.972 47 R CA -0.713 55.537 56.100 0.249 0.000 0.912 47 R CB 1.244 31.626 30.300 0.137 0.000 1.187 47 R HN 0.770 nan 8.270 nan 0.000 0.464 48 F N 0.335 120.357 119.950 0.120 0.000 2.299 48 F HA 0.404 4.931 4.527 -0.000 0.000 0.293 48 F C 0.808 176.679 175.800 0.119 0.000 1.252 48 F CA -0.089 58.004 58.000 0.154 0.000 1.160 48 F CB 0.882 39.937 39.000 0.091 0.000 1.405 48 F HN 0.630 nan 8.300 nan 0.000 0.517 49 E N -0.086 119.679 120.200 -0.724 0.000 3.034 49 E HA 0.042 4.392 4.350 -0.000 0.000 0.237 49 E C 0.325 176.024 176.600 -1.501 0.000 1.117 49 E CA 0.205 56.027 56.400 -0.962 0.000 0.969 49 E CB 0.105 29.606 29.700 -0.332 0.000 2.998 49 E HN 0.759 nan 8.360 nan 0.000 0.581 50 D N -1.602 118.486 120.400 -0.520 0.000 2.379 50 D HA 0.226 4.866 4.640 -0.000 0.000 0.208 50 D C 0.627 177.068 176.300 0.234 0.000 1.065 50 D CA 0.981 54.899 54.000 -0.137 0.000 0.848 50 D CB 1.011 41.787 40.800 -0.040 0.000 0.949 50 D HN 0.405 nan 8.370 nan 0.000 0.509 51 G N 0.019 109.031 108.800 0.352 0.000 3.609 51 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 51 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 51 G C -0.313 174.770 174.900 0.306 0.000 0.951 51 G CA -0.179 45.199 45.100 0.463 0.000 0.867 51 G HN 0.332 nan 8.290 nan 0.000 0.478 52 E N 1.553 121.878 120.200 0.208 0.000 2.360 52 E HA 0.485 4.835 4.350 -0.000 0.000 0.269 52 E C -0.773 175.940 176.600 0.189 0.000 1.022 52 E CA -0.342 56.120 56.400 0.102 0.000 0.887 52 E CB 2.391 32.111 29.700 0.034 0.000 0.990 52 E HN 0.234 nan 8.360 nan 0.000 0.426 53 L N 3.311 124.531 121.223 -0.004 0.000 2.325 53 L HA 0.387 4.727 4.340 -0.000 0.000 0.279 53 L C -1.282 175.531 176.870 -0.094 0.000 1.054 53 L CA -0.388 54.521 54.840 0.116 0.000 0.804 53 L CB 0.574 42.675 42.059 0.070 0.000 1.200 53 L HN 0.495 nan 8.230 nan 0.000 0.436 54 Y N 2.905 123.253 120.300 0.079 0.000 2.669 54 Y HA 0.548 5.098 4.550 0.000 0.000 0.335 54 Y C -0.904 175.062 175.900 0.110 0.000 1.116 54 Y CA -1.163 56.979 58.100 0.069 0.000 1.081 54 Y CB 1.423 39.915 38.460 0.053 0.000 1.297 54 Y HN 0.426 nan 8.280 nan 0.000 0.484 55 L N 1.037 122.437 121.223 0.294 0.000 2.277 55 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 55 L C 0.193 177.215 176.870 0.253 0.000 1.028 55 L CA -0.055 54.916 54.840 0.218 0.000 0.835 55 L CB 1.056 43.173 42.059 0.097 0.000 1.215 55 L HN 0.584 nan 8.230 nan 0.000 0.425 56 E N 2.438 122.896 120.200 0.430 0.000 2.435 56 E HA 0.199 4.549 4.350 -0.000 0.000 0.195 56 E C -0.554 176.314 176.600 0.447 0.000 1.029 56 E CA 0.524 57.202 56.400 0.463 0.000 0.865 56 E CB 0.137 30.072 29.700 0.391 0.000 0.833 56 E HN 0.595 nan 8.360 nan 0.000 0.510 57 N N -0.374 118.391 118.700 0.108 0.000 2.493 57 N HA 0.404 5.144 4.740 -0.000 0.000 0.279 57 N C -1.961 173.400 175.510 -0.250 0.000 1.082 57 N CA -0.504 52.495 53.050 -0.084 0.000 0.963 57 N CB 1.850 40.394 38.487 0.095 0.000 1.627 57 N HN -0.016 nan 8.380 nan 0.000 0.499 58 L N 2.059 123.229 121.223 -0.089 0.000 3.077 58 L HA 0.374 4.714 4.340 -0.000 0.000 0.254 58 L C -2.060 174.788 176.870 -0.037 0.000 0.959 58 L CA -0.507 54.294 54.840 -0.066 0.000 1.030 58 L CB 0.959 42.944 42.059 -0.123 0.000 1.679 58 L HN 0.476 nan 8.230 nan 0.000 0.468 59 Y N 5.318 125.563 120.300 -0.091 0.000 2.336 59 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 59 Y C 0.144 175.988 175.900 -0.093 0.000 1.046 59 Y CA 0.394 58.452 58.100 -0.070 0.000 1.198 59 Y CB 1.028 39.458 38.460 -0.049 0.000 1.182 59 Y HN 0.457 nan 8.280 nan 0.000 0.502 60 I N 4.603 125.076 120.570 -0.163 0.000 2.867 60 I HA 0.287 4.457 4.170 -0.000 0.000 0.282 60 I C -0.195 175.868 176.117 -0.089 0.000 1.437 60 I CA -0.465 60.776 61.300 -0.098 0.000 0.918 60 I CB 0.585 38.518 38.000 -0.112 0.000 1.612 60 I HN 0.672 nan 8.210 nan 0.000 0.592 61 A N 4.189 127.001 122.820 -0.013 0.000 2.580 61 A HA 0.185 4.505 4.320 -0.000 0.000 0.244 61 A C -1.375 176.234 177.584 0.041 0.000 1.045 61 A CA -0.481 51.570 52.037 0.023 0.000 0.761 61 A CB -0.263 18.806 19.000 0.115 0.000 0.962 61 A HN 0.399 nan 8.150 nan 0.000 0.512 62 P HA -0.093 nan 4.420 nan 0.000 0.223 62 P C -0.305 177.132 177.300 0.228 0.000 1.140 62 P CA 1.720 64.866 63.100 0.076 0.000 0.783 62 P CB -0.114 31.597 31.700 0.019 0.000 0.759 63 Y N -3.990 116.285 120.300 -0.042 0.000 3.010 63 Y HA 0.041 4.591 4.550 -0.000 0.000 0.399 63 Y C 0.945 176.824 175.900 -0.035 0.000 1.189 63 Y CA -0.880 57.194 58.100 -0.044 0.000 1.175 63 Y CB 0.176 38.569 38.460 -0.111 0.000 1.619 63 Y HN -0.445 nan 8.280 nan 0.000 0.459 64 E N 0.976 121.194 120.200 0.029 0.000 2.166 64 E HA 0.152 4.502 4.350 -0.000 0.000 0.192 64 E C -0.697 175.940 176.600 0.062 0.000 0.967 64 E CA 0.997 57.413 56.400 0.027 0.000 0.840 64 E CB 0.406 30.092 29.700 -0.024 0.000 0.795 64 E HN 0.500 nan 8.360 nan 0.000 0.470 65 K N -1.829 118.645 120.400 0.123 0.000 2.589 65 K HA 0.490 4.810 4.320 -0.000 0.000 0.265 65 K C -1.219 175.528 176.600 0.243 0.000 0.935 65 K CA 0.262 56.611 56.287 0.103 0.000 0.850 65 K CB 2.309 34.839 32.500 0.049 0.000 1.372 65 K HN 0.140 nan 8.250 nan 0.000 0.420 66 G N 1.039 109.869 108.800 0.049 0.000 3.383 66 G HA2 0.200 4.160 3.960 -0.000 0.000 0.685 66 G HA3 0.200 4.160 3.960 -0.000 0.000 0.685 66 G C -0.933 173.635 174.900 -0.554 0.000 1.104 66 G CA -0.200 44.873 45.100 -0.045 0.000 0.957 66 G HN 0.708 nan 8.290 nan 0.000 0.461 67 S N 1.512 116.603 115.700 -1.017 0.000 2.550 67 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 67 S C -1.268 172.325 174.600 -1.679 0.000 1.145 67 S CA -0.664 56.800 58.200 -1.227 0.000 0.852 67 S CB 1.420 64.348 63.200 -0.454 0.000 1.119 67 S HN 1.563 nan 8.310 nan 0.000 0.465 68 Y N 1.319 121.524 120.300 -0.158 0.000 2.347 68 Y HA 0.591 5.141 4.550 -0.000 0.000 0.339 68 Y C 0.337 176.196 175.900 -0.069 0.000 1.152 68 Y CA -0.833 57.201 58.100 -0.111 0.000 1.321 68 Y CB 0.432 38.811 38.460 -0.135 0.000 1.137 68 Y HN 0.888 nan 8.280 nan 0.000 0.486 69 A N 1.789 124.593 122.820 -0.027 0.000 2.409 69 A HA 0.422 4.742 4.320 -0.000 0.000 0.246 69 A C 0.335 177.927 177.584 0.013 0.000 1.099 69 A CA 1.006 53.034 52.037 -0.015 0.000 0.789 69 A CB 0.529 19.517 19.000 -0.021 0.000 1.053 69 A HN 1.020 nan 8.150 nan 0.000 0.503 70 N N -2.491 116.211 118.700 0.003 0.000 2.796 70 N HA 0.062 4.802 4.740 -0.000 0.000 0.334 70 N C 0.911 176.419 175.510 -0.002 0.000 1.095 70 N CA 0.650 53.704 53.050 0.007 0.000 1.617 70 N CB 0.062 38.557 38.487 0.013 0.000 0.807 70 N HN 0.651 nan 8.380 nan 0.000 1.462 71 V N -2.203 117.705 119.914 -0.010 0.000 3.001 71 V HA 0.498 4.618 4.120 -0.000 0.000 0.228 71 V C -0.639 175.438 176.094 -0.028 0.000 1.204 71 V CA 1.024 63.315 62.300 -0.015 0.000 1.247 71 V CB 0.568 32.384 31.823 -0.012 0.000 1.093 71 V HN 0.542 nan 8.190 nan 0.000 0.504 72 D N -1.099 119.272 120.400 -0.048 0.000 2.687 72 D HA 0.335 4.975 4.640 -0.000 0.000 0.213 72 D C -2.798 173.411 176.300 -0.151 0.000 1.218 72 D CA -0.794 53.157 54.000 -0.080 0.000 0.768 72 D CB 1.457 42.223 40.800 -0.057 0.000 1.855 72 D HN -0.001 nan 8.370 nan 0.000 0.508 73 P HA 0.007 nan 4.420 nan 0.000 0.222 73 P C 0.108 177.049 177.300 -0.598 0.000 1.147 73 P CA 0.874 63.668 63.100 -0.509 0.000 0.790 73 P CB 0.154 31.360 31.700 -0.824 0.000 0.780 74 R N -1.320 118.945 120.500 -0.391 0.000 2.997 74 R HA 0.317 4.657 4.340 -0.000 0.000 0.358 74 R C -0.053 176.195 176.300 -0.086 0.000 1.191 74 R CA -0.413 55.553 56.100 -0.223 0.000 1.113 74 R CB 0.219 30.466 30.300 -0.088 0.000 1.433 74 R HN 0.030 nan 8.270 nan 0.000 0.584 75 R N 1.840 122.288 120.500 -0.088 0.000 2.582 75 R HA 0.210 4.550 4.340 -0.000 0.000 0.271 75 R C -0.022 176.288 176.300 0.016 0.000 1.078 75 R CA -0.293 55.790 56.100 -0.029 0.000 1.127 75 R CB 1.219 31.501 30.300 -0.029 0.000 1.038 75 R HN 0.260 nan 8.270 nan 0.000 0.500 76 K N 3.176 123.601 120.400 0.042 0.000 2.322 76 K HA 0.249 4.569 4.320 -0.000 0.000 0.283 76 K C -0.198 176.495 176.600 0.154 0.000 1.042 76 K CA -0.242 56.103 56.287 0.096 0.000 0.958 76 K CB 0.692 33.196 32.500 0.006 0.000 0.984 76 K HN 0.272 nan 8.250 nan 0.000 0.473 77 R N 1.674 122.305 120.500 0.218 0.000 2.575 77 R HA 0.202 4.542 4.340 -0.000 0.000 0.293 77 R C -0.826 175.563 176.300 0.149 0.000 0.983 77 R CA -0.831 55.371 56.100 0.170 0.000 0.887 77 R CB 1.716 32.051 30.300 0.058 0.000 1.184 77 R HN 0.488 nan 8.270 nan 0.000 0.445 78 K N 2.636 123.028 120.400 -0.013 0.000 2.382 78 K HA 0.216 4.536 4.320 -0.000 0.000 0.275 78 K C -0.745 175.665 176.600 -0.317 0.000 1.009 78 K CA -0.078 55.894 56.287 -0.524 0.000 0.970 78 K CB 0.541 32.774 32.500 -0.445 0.000 0.934 78 K HN 0.487 nan 8.250 nan 0.000 0.479 79 L N 5.212 126.205 121.223 -0.384 0.000 2.322 79 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 79 L C -0.879 175.866 176.870 -0.208 0.000 1.014 79 L CA -1.255 53.459 54.840 -0.211 0.000 0.815 79 L CB 1.324 43.299 42.059 -0.141 0.000 1.247 79 L HN 0.561 nan 8.230 nan 0.000 0.421 80 L N 4.802 125.927 121.223 -0.162 0.000 2.334 80 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 80 L C -0.574 176.175 176.870 -0.203 0.000 1.075 80 L CA 0.058 54.802 54.840 -0.160 0.000 0.804 80 L CB 1.320 43.303 42.059 -0.127 0.000 1.174 80 L HN 0.389 nan 8.230 nan 0.000 0.438 81 L N 2.402 123.481 121.223 -0.241 0.000 2.830 81 L HA 0.249 4.589 4.340 -0.000 0.000 0.259 81 L C -0.847 175.826 176.870 -0.329 0.000 0.926 81 L CA -0.754 53.839 54.840 -0.411 0.000 0.993 81 L CB 1.356 43.183 42.059 -0.387 0.000 1.589 81 L HN 0.552 nan 8.230 nan 0.000 0.460 82 H N 2.051 121.030 119.070 -0.151 0.000 3.152 82 H HA -0.130 4.426 4.556 0.000 0.000 0.328 82 H C 0.819 176.092 175.328 -0.091 0.000 1.032 82 H CA 0.772 56.761 56.048 -0.099 0.000 1.337 82 H CB 0.476 30.151 29.762 -0.144 0.000 1.256 82 H HN 0.632 nan 8.280 nan 0.000 0.599 83 K N 2.188 122.713 120.400 0.210 0.000 2.113 83 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 83 K C 1.742 178.431 176.600 0.150 0.000 1.047 83 K CA 2.153 58.529 56.287 0.148 0.000 0.928 83 K CB -0.313 32.276 32.500 0.149 0.000 0.716 83 K HN 0.772 nan 8.250 nan 0.000 0.446 84 H N 0.107 119.196 119.070 0.033 0.000 2.363 84 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 84 H C 1.664 176.986 175.328 -0.009 0.000 1.074 84 H CA 1.475 57.532 56.048 0.015 0.000 1.354 84 H CB -0.718 29.055 29.762 0.019 0.000 1.397 84 H HN 0.438 nan 8.280 nan 0.000 0.516 85 E N 1.294 121.223 120.200 -0.453 0.000 2.086 85 E HA -0.142 4.208 4.350 -0.000 0.000 0.200 85 E C 2.506 178.932 176.600 -0.289 0.000 1.012 85 E CA 1.781 57.936 56.400 -0.408 0.000 0.812 85 E CB 0.059 29.437 29.700 -0.536 0.000 0.743 85 E HN 0.462 nan 8.360 nan 0.000 0.453 86 L N -0.878 120.220 121.223 -0.208 0.000 2.095 86 L HA -0.002 4.338 4.340 -0.000 0.000 0.204 86 L C 1.957 178.790 176.870 -0.063 0.000 1.080 86 L CA 1.506 56.271 54.840 -0.125 0.000 0.759 86 L CB -1.177 40.835 42.059 -0.078 0.000 0.914 86 L HN 0.017 nan 8.230 nan 0.000 0.439 87 R N 0.179 120.662 120.500 -0.029 0.000 2.285 87 R HA -0.041 4.299 4.340 -0.000 0.000 0.213 87 R C 2.319 178.619 176.300 0.000 0.000 1.068 87 R CA 0.522 56.624 56.100 0.003 0.000 1.004 87 R CB -0.008 30.317 30.300 0.040 0.000 0.873 87 R HN 0.478 nan 8.270 nan 0.000 0.467 88 R N 0.874 121.366 120.500 -0.014 0.000 2.167 88 R HA 0.052 4.392 4.340 -0.000 0.000 0.201 88 R C 1.921 178.221 176.300 0.000 0.000 1.024 88 R CA 0.351 56.454 56.100 0.005 0.000 1.053 88 R CB 0.181 30.497 30.300 0.025 0.000 0.987 88 R HN 0.226 nan 8.270 nan 0.000 0.493 89 L N 1.683 122.895 121.223 -0.019 0.000 2.628 89 L HA 0.204 4.544 4.340 -0.000 0.000 0.229 89 L C 1.870 178.726 176.870 -0.022 0.000 1.137 89 L CA 0.250 55.097 54.840 0.012 0.000 0.909 89 L CB -0.122 41.975 42.059 0.063 0.000 1.137 89 L HN 0.122 nan 8.230 nan 0.000 0.470 90 L N -0.894 120.298 121.223 -0.052 0.000 2.137 90 L HA -0.016 4.324 4.340 -0.000 0.000 0.213 90 L C 1.612 178.399 176.870 -0.140 0.000 1.085 90 L CA 1.680 56.458 54.840 -0.104 0.000 0.760 90 L CB -1.097 40.906 42.059 -0.094 0.000 0.893 90 L HN 0.338 nan 8.230 nan 0.000 0.434 91 G N -0.357 108.393 108.800 -0.083 0.000 3.820 91 G HA2 0.240 4.200 3.960 -0.000 0.000 0.293 91 G HA3 0.240 4.200 3.960 -0.000 0.000 0.293 91 G C 0.939 175.813 174.900 -0.044 0.000 1.152 91 G CA -0.360 44.692 45.100 -0.079 0.000 0.921 91 G HN 0.353 nan 8.290 nan 0.000 0.544 92 K N -0.498 119.884 120.400 -0.031 0.000 2.214 92 K HA 0.085 4.405 4.320 -0.000 0.000 0.201 92 K C 1.802 178.403 176.600 0.003 0.000 1.049 92 K CA 0.242 56.530 56.287 0.001 0.000 0.978 92 K CB 0.330 32.850 32.500 0.034 0.000 0.842 92 K HN 0.137 nan 8.250 nan 0.000 0.474 93 V N 2.849 122.760 119.914 -0.005 0.000 3.444 93 V HA -0.081 4.039 4.120 -0.000 0.000 0.271 93 V C 1.301 177.388 176.094 -0.012 0.000 1.188 93 V CA 1.214 63.519 62.300 0.009 0.000 1.168 93 V CB -0.883 30.954 31.823 0.024 0.000 0.810 93 V HN 0.281 nan 8.190 nan 0.000 0.500 94 E N 0.265 120.445 120.200 -0.033 0.000 2.463 94 E HA -0.154 4.196 4.350 -0.000 0.000 0.201 94 E C 1.003 177.594 176.600 -0.015 0.000 1.045 94 E CA 0.465 56.843 56.400 -0.037 0.000 0.872 94 E CB 0.079 29.747 29.700 -0.052 0.000 0.797 94 E HN 0.776 nan 8.360 nan 0.000 0.538 95 Q N -0.385 119.413 119.800 -0.003 0.000 2.665 95 Q HA 0.299 4.639 4.340 -0.000 0.000 0.176 95 Q C 0.689 176.695 176.000 0.010 0.000 1.025 95 Q CA -0.503 55.302 55.803 0.004 0.000 0.953 95 Q CB 0.458 29.200 28.738 0.007 0.000 2.143 95 Q HN -0.193 nan 8.270 nan 0.000 0.464 96 K N -0.748 119.659 120.400 0.012 0.000 2.474 96 K HA 0.223 4.543 4.320 -0.000 0.000 0.202 96 K C 1.409 178.022 176.600 0.021 0.000 1.248 96 K CA 0.643 56.938 56.287 0.015 0.000 0.946 96 K CB 0.453 32.958 32.500 0.009 0.000 1.102 96 K HN 0.582 nan 8.250 nan 0.000 0.541 97 G N 0.705 109.517 108.800 0.021 0.000 2.608 97 G HA2 0.083 4.043 3.960 -0.000 0.000 0.210 97 G HA3 0.083 4.043 3.960 -0.000 0.000 0.210 97 G C 0.505 175.430 174.900 0.041 0.000 1.139 97 G CA -0.139 44.977 45.100 0.025 0.000 0.812 97 G HN 0.103 nan 8.290 nan 0.000 0.529 98 L N 1.282 122.528 121.223 0.038 0.000 2.456 98 L HA 0.535 4.875 4.340 -0.000 0.000 0.246 98 L C 0.298 177.208 176.870 0.066 0.000 1.238 98 L CA 0.427 55.296 54.840 0.048 0.000 0.826 98 L CB 1.094 43.174 42.059 0.035 0.000 1.150 98 L HN 0.318 nan 8.230 nan 0.000 0.514 99 T N 0.132 114.731 114.554 0.074 0.000 2.717 99 T HA 0.246 4.596 4.350 -0.000 0.000 0.315 99 T C -1.304 173.448 174.700 0.088 0.000 1.746 99 T CA -0.868 61.289 62.100 0.094 0.000 1.001 99 T CB 0.588 69.536 68.868 0.132 0.000 1.673 99 T HN 0.444 nan 8.240 nan 0.000 0.498 100 L N 2.714 124.003 121.223 0.110 0.000 2.435 100 L HA 0.614 4.954 4.340 -0.000 0.000 0.253 100 L C -0.241 176.688 176.870 0.099 0.000 1.087 100 L CA -0.620 54.284 54.840 0.106 0.000 0.950 100 L CB 0.327 42.466 42.059 0.132 0.000 1.304 100 L HN 0.781 nan 8.230 nan 0.000 0.453 101 V N 6.375 126.304 119.914 0.024 0.000 2.439 101 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 101 V C -2.169 173.848 176.094 -0.130 0.000 1.039 101 V CA -1.885 60.374 62.300 -0.069 0.000 0.913 101 V CB 1.756 33.458 31.823 -0.202 0.000 0.983 101 V HN 0.514 nan 8.190 nan 0.000 0.460 102 P HA 0.195 nan 4.420 nan 0.000 0.267 102 P C 0.722 177.688 177.300 -0.557 0.000 1.328 102 P CA 0.172 63.191 63.100 -0.136 0.000 0.990 102 P CB 0.290 32.136 31.700 0.245 0.000 1.168 103 L N 2.954 123.994 121.223 -0.305 0.000 2.141 103 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 103 L C 0.915 177.613 176.870 -0.286 0.000 1.094 103 L CA 1.218 55.867 54.840 -0.319 0.000 0.763 103 L CB -0.954 41.019 42.059 -0.144 0.000 0.908 103 L HN 0.391 nan 8.230 nan 0.000 0.437 104 K N -0.109 120.282 120.400 -0.015 0.000 3.245 104 K HA 0.409 4.729 4.320 -0.000 0.000 0.350 104 K C -1.402 175.407 176.600 0.349 0.000 1.129 104 K CA -0.874 55.614 56.287 0.335 0.000 0.883 104 K CB 0.650 33.255 32.500 0.174 0.000 1.411 104 K HN -0.029 nan 8.250 nan 0.000 0.412 105 I N -1.861 118.834 120.570 0.208 0.000 3.002 105 I HA 0.860 5.030 4.170 -0.000 0.000 0.310 105 I C -0.911 175.062 176.117 -0.239 0.000 1.087 105 I CA -0.507 60.706 61.300 -0.145 0.000 1.017 105 I CB 1.732 39.562 38.000 -0.284 0.000 1.226 105 I HN 0.748 nan 8.210 nan 0.000 0.443 106 Y N 0.659 120.705 120.300 -0.423 0.000 2.818 106 Y HA 0.742 5.292 4.550 0.000 0.000 0.341 106 Y C -2.126 173.294 175.900 -0.801 0.000 1.283 106 Y CA -2.166 55.475 58.100 -0.765 0.000 1.075 106 Y CB 0.464 38.731 38.460 -0.323 0.000 1.370 106 Y HN 0.469 nan 8.280 nan 0.000 0.448 107 F N 2.024 122.151 119.950 0.295 0.000 2.402 107 F HA 0.495 5.022 4.527 -0.000 0.000 0.355 107 F C 0.131 176.140 175.800 0.348 0.000 1.123 107 F CA -1.321 56.809 58.000 0.217 0.000 1.021 107 F CB 0.504 39.553 39.000 0.083 0.000 1.160 107 F HN 0.619 nan 8.300 nan 0.000 0.451 108 N N 1.493 120.494 118.700 0.502 0.000 2.231 108 N HA -0.086 4.654 4.740 -0.000 0.000 0.235 108 N C 0.467 176.103 175.510 0.210 0.000 1.322 108 N CA 0.058 53.299 53.050 0.317 0.000 0.855 108 N CB 0.245 38.906 38.487 0.289 0.000 1.029 108 N HN 0.703 nan 8.380 nan 0.000 0.447 109 E N -1.348 118.933 120.200 0.134 0.000 2.371 109 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 109 E C 0.834 177.498 176.600 0.107 0.000 1.012 109 E CA 0.347 56.807 56.400 0.099 0.000 0.860 109 E CB -0.047 29.690 29.700 0.062 0.000 0.811 109 E HN 0.427 nan 8.360 nan 0.000 0.502 110 R N 0.137 120.718 120.500 0.136 0.000 2.356 110 R HA 0.148 4.488 4.340 -0.000 0.000 0.234 110 R C 1.201 177.611 176.300 0.183 0.000 0.929 110 R CA 0.449 56.637 56.100 0.146 0.000 1.084 110 R CB 0.421 30.811 30.300 0.150 0.000 1.105 110 R HN 0.223 nan 8.270 nan 0.000 0.515 111 G N 0.711 109.611 108.800 0.167 0.000 2.412 111 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.252 111 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.252 111 G C 0.009 174.988 174.900 0.133 0.000 1.038 111 G CA 0.268 45.442 45.100 0.124 0.000 0.628 111 G HN 0.371 nan 8.290 nan 0.000 0.531 112 Y N 1.869 122.242 120.300 0.122 0.000 2.309 112 Y HA 0.533 5.083 4.550 -0.000 0.000 0.327 112 Y C 1.059 177.032 175.900 0.121 0.000 1.172 112 Y CA 0.111 58.274 58.100 0.105 0.000 1.280 112 Y CB 1.172 39.670 38.460 0.063 0.000 1.234 112 Y HN 0.505 nan 8.280 nan 0.000 0.512 113 A N 5.519 128.462 122.820 0.207 0.000 2.492 113 A HA 0.333 4.653 4.320 -0.000 0.000 0.254 113 A C -0.318 177.170 177.584 -0.160 0.000 1.091 113 A CA -0.427 51.612 52.037 0.004 0.000 0.768 113 A CB -0.043 18.953 19.000 -0.006 0.000 1.028 113 A HN 0.577 nan 8.150 nan 0.000 0.498 114 K N 1.868 121.918 120.400 -0.583 0.000 2.371 114 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 114 K C -0.844 175.060 176.600 -1.160 0.000 0.934 114 K CA -0.649 55.302 56.287 -0.560 0.000 0.798 114 K CB 2.148 34.716 32.500 0.114 0.000 1.204 114 K HN 0.487 nan 8.250 nan 0.000 0.427 115 V N 2.556 122.234 119.914 -0.393 0.000 2.837 115 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 115 V C -0.946 175.215 176.094 0.112 0.000 1.059 115 V CA -0.834 61.352 62.300 -0.190 0.000 1.004 115 V CB 1.460 33.247 31.823 -0.059 0.000 1.045 115 V HN 0.503 nan 8.190 nan 0.000 0.465 116 L N 4.716 126.054 121.223 0.191 0.000 2.334 116 L HA 0.762 5.102 4.340 -0.000 0.000 0.273 116 L C -0.625 176.306 176.870 0.102 0.000 1.013 116 L CA -0.155 54.799 54.840 0.190 0.000 0.816 116 L CB 1.548 43.720 42.059 0.189 0.000 1.278 116 L HN 0.644 nan 8.230 nan 0.000 0.431 117 L N 1.389 122.662 121.223 0.084 0.000 2.415 117 L HA 0.958 5.298 4.340 -0.000 0.000 0.256 117 L C -0.170 176.706 176.870 0.010 0.000 1.010 117 L CA -0.358 54.514 54.840 0.053 0.000 0.826 117 L CB 2.319 44.443 42.059 0.107 0.000 1.405 117 L HN 0.619 nan 8.230 nan 0.000 0.410 118 G N 0.464 109.249 108.800 -0.025 0.000 2.742 118 G HA2 0.516 4.476 3.960 -0.000 0.000 0.296 118 G HA3 0.516 4.476 3.960 -0.000 0.000 0.296 118 G C -1.616 173.257 174.900 -0.045 0.000 1.436 118 G CA -0.753 44.299 45.100 -0.080 0.000 0.928 118 G HN 0.480 nan 8.290 nan 0.000 0.520 119 L N 1.478 122.666 121.223 -0.059 0.000 2.562 119 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 119 L C 1.008 177.875 176.870 -0.005 0.000 1.167 119 L CA 0.087 54.920 54.840 -0.012 0.000 0.917 119 L CB 0.500 42.546 42.059 -0.021 0.000 1.187 119 L HN 0.725 nan 8.230 nan 0.000 0.482 120 A N 5.763 128.600 122.820 0.028 0.000 2.373 120 A HA 0.965 5.285 4.320 -0.000 0.000 0.291 120 A C -0.390 177.241 177.584 0.079 0.000 1.171 120 A CA -0.647 51.424 52.037 0.057 0.000 0.922 120 A CB 1.655 20.700 19.000 0.075 0.000 1.400 120 A HN 0.747 nan 8.150 nan 0.000 0.474 121 R N -1.768 118.803 120.500 0.118 0.000 7.668 121 R HA 0.369 4.709 4.340 -0.000 0.000 0.247 121 R C -0.636 175.706 176.300 0.071 0.000 0.843 121 R CA 0.536 56.689 56.100 0.088 0.000 1.897 121 R CB -0.288 30.041 30.300 0.048 0.000 1.140 121 R HN 1.860 nan 8.270 nan 0.000 0.926 122 G N 1.865 110.680 108.800 0.025 0.000 2.788 122 G HA2 0.635 4.595 3.960 -0.000 0.000 0.293 122 G HA3 0.635 4.595 3.960 -0.000 0.000 0.293 122 G C -1.176 173.690 174.900 -0.058 0.000 1.392 122 G CA 0.141 45.235 45.100 -0.011 0.000 0.810 122 G HN 0.600 nan 8.290 nan 0.000 0.508 123 K N 0.000 120.368 120.400 -0.054 0.000 2.780 123 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 123 K CA 0.000 56.254 56.287 -0.054 0.000 0.838 123 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543