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 2qbg_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.079 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 K N -0.125 120.331 120.400 0.092 0.000 2.000 2 K HA -0.140 4.180 4.320 0.000 0.000 0.218 2 K C 1.656 178.336 176.600 0.133 0.000 1.053 2 K CA 1.710 58.058 56.287 0.101 0.000 0.946 2 K CB -0.462 32.094 32.500 0.094 0.000 0.723 2 K HN 0.381 nan 8.250 nan 0.000 0.446 3 L N 1.315 122.631 121.223 0.154 0.000 2.217 3 L HA -0.124 4.216 4.340 0.000 0.000 0.211 3 L C 2.496 179.444 176.870 0.131 0.000 1.107 3 L CA 1.954 56.915 54.840 0.201 0.000 0.783 3 L CB -0.913 41.298 42.059 0.253 0.000 0.919 3 L HN 0.411 nan 8.230 nan 0.000 0.442 4 H N 0.629 119.505 119.070 -0.325 0.000 2.319 4 H HA -0.207 4.349 4.556 0.000 0.000 0.297 4 H C 1.717 176.892 175.328 -0.254 0.000 1.097 4 H CA 2.489 58.012 56.048 -0.875 0.000 1.285 4 H CB 0.032 29.175 29.762 -1.032 0.000 1.368 4 H HN 0.347 nan 8.280 nan 0.000 0.495 5 D N -0.746 119.568 120.400 -0.142 0.000 2.097 5 D HA -0.188 4.452 4.640 0.000 0.000 0.195 5 D C 1.952 178.281 176.300 0.047 0.000 0.989 5 D CA 1.335 55.279 54.000 -0.095 0.000 0.827 5 D CB -0.880 39.918 40.800 -0.003 0.000 0.966 5 D HN 0.449 nan 8.370 nan 0.000 0.456 6 Y N 0.313 120.652 120.300 0.065 0.000 2.181 6 Y HA -0.376 4.174 4.550 0.000 0.000 0.284 6 Y C 2.217 178.237 175.900 0.200 0.000 1.179 6 Y CA 1.575 59.769 58.100 0.156 0.000 1.179 6 Y CB -0.626 37.995 38.460 0.269 0.000 0.973 6 Y HN 0.079 nan 8.280 nan 0.000 0.519 7 Y N 1.396 121.946 120.300 0.416 0.000 2.070 7 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 7 Y C 2.693 178.619 175.900 0.043 0.000 1.148 7 Y CA 2.636 60.935 58.100 0.332 0.000 1.125 7 Y CB -0.747 37.917 38.460 0.339 0.000 0.975 7 Y HN 0.057 nan 8.280 nan 0.000 0.492 8 K N 0.321 120.661 120.400 -0.101 0.000 2.152 8 K HA -0.174 4.146 4.320 0.000 0.000 0.206 8 K C 0.861 177.334 176.600 -0.212 0.000 1.048 8 K CA 1.928 58.086 56.287 -0.215 0.000 0.933 8 K CB -0.424 31.992 32.500 -0.140 0.000 0.721 8 K HN 0.440 nan 8.250 nan 0.000 0.447 9 D N 0.616 120.905 120.400 -0.185 0.000 1.992 9 D HA -0.124 4.516 4.640 0.000 0.000 0.280 9 D C 1.763 177.890 176.300 -0.288 0.000 1.060 9 D CA 0.305 54.177 54.000 -0.214 0.000 0.877 9 D CB -0.760 39.913 40.800 -0.212 0.000 1.010 9 D HN 0.107 nan 8.370 nan 0.000 0.385 10 E N 1.087 121.010 120.200 -0.461 0.000 2.048 10 E HA -0.121 4.229 4.350 0.000 0.000 0.202 10 E C 1.011 177.430 176.600 -0.302 0.000 1.021 10 E CA 0.740 56.863 56.400 -0.463 0.000 0.825 10 E CB -0.258 28.916 29.700 -0.876 0.000 0.756 10 E HN 0.028 nan 8.360 nan 0.000 0.454 11 V N 0.027 119.771 119.914 -0.283 0.000 3.816 11 V HA -0.082 4.038 4.120 0.000 0.000 0.281 11 V C 2.168 178.057 176.094 -0.342 0.000 1.027 11 V CA 0.469 62.618 62.300 -0.253 0.000 1.032 11 V CB 0.656 32.326 31.823 -0.255 0.000 1.226 11 V HN 0.385 nan 8.190 nan 0.000 0.448 12 V N -0.991 118.683 119.914 -0.401 0.000 0.588 12 V HA -0.459 3.661 4.120 0.000 0.000 0.092 12 V C 2.141 178.164 176.094 -0.118 0.000 1.830 12 V CA 2.978 65.086 62.300 -0.320 0.000 3.401 12 V CB -1.909 29.660 31.823 -0.423 0.000 0.689 12 V HN 1.100 nan 8.190 nan 0.000 0.712 13 K N 1.536 121.855 120.400 -0.135 0.000 2.026 13 K HA -0.182 4.138 4.320 0.000 0.000 0.208 13 K C 1.954 178.514 176.600 -0.065 0.000 1.048 13 K CA 2.145 58.384 56.287 -0.081 0.000 0.929 13 K CB -0.395 32.047 32.500 -0.096 0.000 0.713 13 K HN 0.639 nan 8.250 nan 0.000 0.439 14 K N 1.545 121.894 120.400 -0.086 0.000 2.059 14 K HA -0.187 4.133 4.320 0.000 0.000 0.212 14 K C 2.067 178.638 176.600 -0.050 0.000 1.050 14 K CA 1.918 58.162 56.287 -0.071 0.000 0.927 14 K CB -0.256 32.200 32.500 -0.073 0.000 0.714 14 K HN 0.297 nan 8.250 nan 0.000 0.447 15 L N 0.025 121.245 121.223 -0.004 0.000 2.179 15 L HA -0.071 4.269 4.340 0.000 0.000 0.208 15 L C 2.695 179.554 176.870 -0.017 0.000 1.096 15 L CA 0.289 55.170 54.840 0.070 0.000 0.779 15 L CB -0.434 41.772 42.059 0.245 0.000 0.922 15 L HN 0.162 nan 8.230 nan 0.000 0.443 16 M N 0.437 120.066 119.600 0.048 0.000 2.202 16 M HA -0.143 4.337 4.480 0.000 0.000 0.262 16 M C 2.262 178.547 176.300 -0.025 0.000 1.063 16 M CA 2.290 57.630 55.300 0.068 0.000 1.097 16 M CB -1.104 31.533 32.600 0.061 0.000 1.382 16 M HN 0.517 nan 8.290 nan 0.000 0.413 17 T N -3.091 111.428 114.554 -0.057 0.000 2.988 17 T HA 0.023 4.373 4.350 0.000 0.000 0.240 17 T C 1.719 176.348 174.700 -0.117 0.000 1.014 17 T CA 0.354 62.411 62.100 -0.071 0.000 1.155 17 T CB -0.208 68.623 68.868 -0.061 0.000 0.872 17 T HN 0.210 nan 8.240 nan 0.000 0.440 18 E N 1.085 121.199 120.200 -0.144 0.000 2.038 18 E HA -0.110 4.240 4.350 0.000 0.000 0.195 18 E C 1.424 177.829 176.600 -0.327 0.000 1.000 18 E CA 1.331 57.596 56.400 -0.225 0.000 0.803 18 E CB -0.360 29.197 29.700 -0.239 0.000 0.750 18 E HN 0.608 nan 8.360 nan 0.000 0.448 19 F N 0.597 120.326 119.950 -0.368 0.000 2.797 19 F HA 0.045 4.572 4.527 0.000 0.000 0.302 19 F C 0.775 176.231 175.800 -0.572 0.000 1.130 19 F CA 0.151 57.805 58.000 -0.577 0.000 1.387 19 F CB 0.095 38.434 39.000 -1.101 0.000 1.107 19 F HN 0.031 nan 8.300 nan 0.000 0.577 20 N N 0.744 119.321 118.700 -0.205 0.000 2.705 20 N HA -0.285 4.455 4.740 0.000 0.000 0.255 20 N C -0.974 174.533 175.510 -0.003 0.000 1.008 20 N CA 0.340 53.339 53.050 -0.086 0.000 0.742 20 N CB -1.528 36.935 38.487 -0.040 0.000 0.906 20 N HN 0.143 nan 8.380 nan 0.000 0.541 21 Y N 0.052 120.398 120.300 0.077 0.000 2.314 21 Y HA 0.243 4.793 4.550 0.000 0.000 0.334 21 Y C 1.998 177.911 175.900 0.022 0.000 1.266 21 Y CA -0.609 57.517 58.100 0.043 0.000 1.391 21 Y CB 0.500 38.977 38.460 0.029 0.000 1.306 21 Y HN 0.207 nan 8.280 nan 0.000 0.558 22 N N -0.393 118.429 118.700 0.203 0.000 2.432 22 N HA -0.018 4.722 4.740 0.000 0.000 0.174 22 N C -0.075 175.474 175.510 0.065 0.000 1.037 22 N CA 0.360 53.470 53.050 0.100 0.000 0.892 22 N CB 0.346 38.875 38.487 0.071 0.000 1.049 22 N HN 0.307 nan 8.380 nan 0.000 0.442 23 S N 0.456 116.184 115.700 0.047 0.000 2.519 23 S HA 0.251 4.721 4.470 0.000 0.000 0.309 23 S C 0.860 175.459 174.600 -0.002 0.000 1.100 23 S CA -0.603 57.604 58.200 0.012 0.000 1.059 23 S CB 1.854 65.048 63.200 -0.011 0.000 1.008 23 S HN -0.017 nan 8.310 nan 0.000 0.478 24 V N 6.099 126.019 119.914 0.009 0.000 2.660 24 V HA -0.072 4.048 4.120 0.000 0.000 0.257 24 V C 1.329 177.420 176.094 -0.005 0.000 1.088 24 V CA 1.871 64.174 62.300 0.005 0.000 1.106 24 V CB -0.407 31.416 31.823 -0.000 0.000 0.686 24 V HN 0.871 nan 8.190 nan 0.000 0.481 25 M N 0.592 120.184 119.600 -0.014 0.000 3.533 25 M HA 0.267 4.747 4.480 0.000 0.000 0.217 25 M C 0.663 176.925 176.300 -0.064 0.000 1.269 25 M CA 0.534 55.826 55.300 -0.013 0.000 1.435 25 M CB -0.222 32.376 32.600 -0.004 0.000 1.105 25 M HN 0.424 nan 8.290 nan 0.000 0.555 26 Q N -0.104 119.620 119.800 -0.127 0.000 2.451 26 Q HA 0.164 4.504 4.340 0.000 0.000 0.216 26 Q C -0.272 175.495 176.000 -0.388 0.000 0.746 26 Q CA 0.632 56.265 55.803 -0.283 0.000 0.940 26 Q CB 0.317 28.809 28.738 -0.410 0.000 1.311 26 Q HN 0.295 nan 8.270 nan 0.000 0.481 27 V N 2.782 122.515 119.914 -0.303 0.000 2.703 27 V HA 0.073 4.193 4.120 0.000 0.000 0.300 27 V C -2.302 173.836 176.094 0.074 0.000 1.063 27 V CA -0.733 61.511 62.300 -0.094 0.000 1.240 27 V CB -0.848 31.026 31.823 0.085 0.000 0.845 27 V HN 0.089 nan 8.190 nan 0.000 0.476 28 P HA 0.039 nan 4.420 nan 0.000 0.247 28 P C -0.217 177.228 177.300 0.242 0.000 1.141 28 P CA 0.619 63.783 63.100 0.107 0.000 0.858 28 P CB 0.031 31.793 31.700 0.103 0.000 0.804 29 R N 2.069 122.665 120.500 0.159 0.000 2.560 29 R HA 0.376 4.716 4.340 0.000 0.000 0.270 29 R C -0.243 176.027 176.300 -0.049 0.000 1.074 29 R CA -0.827 55.293 56.100 0.033 0.000 1.140 29 R CB 0.143 30.483 30.300 0.067 0.000 1.073 29 R HN 0.114 nan 8.270 nan 0.000 0.527 30 V N 2.025 121.842 119.914 -0.161 0.000 2.405 30 V HA 0.085 4.205 4.120 0.000 0.000 0.264 30 V C 0.116 175.976 176.094 -0.389 0.000 1.048 30 V CA -0.177 61.939 62.300 -0.307 0.000 0.966 30 V CB 0.562 32.012 31.823 -0.621 0.000 1.015 30 V HN 0.598 nan 8.190 nan 0.000 0.477 31 E N 7.514 127.569 120.200 -0.241 0.000 1.986 31 E HA 0.254 4.604 4.350 0.000 0.000 0.264 31 E C 0.125 176.596 176.600 -0.215 0.000 1.023 31 E CA -0.686 55.596 56.400 -0.197 0.000 0.834 31 E CB 0.085 29.731 29.700 -0.090 0.000 1.111 31 E HN 0.581 nan 8.360 nan 0.000 0.417 32 K N 3.057 123.269 120.400 -0.313 0.000 6.677 32 K HA -0.237 4.083 4.320 0.000 0.000 0.638 32 K C -1.031 175.472 176.600 -0.161 0.000 2.505 32 K CA 0.636 56.773 56.287 -0.251 0.000 1.869 32 K CB -0.770 31.634 32.500 -0.161 0.000 1.896 32 K HN 0.423 nan 8.250 nan 0.000 0.278 33 I N 3.842 124.337 120.570 -0.125 0.000 2.720 33 I HA 0.057 4.227 4.170 0.000 0.000 0.287 33 I C 2.122 178.198 176.117 -0.067 0.000 1.090 33 I CA 0.846 62.139 61.300 -0.012 0.000 1.384 33 I CB 1.295 39.381 38.000 0.142 0.000 1.420 33 I HN 0.899 nan 8.210 nan 0.000 0.575 34 T N 2.577 117.113 114.554 -0.030 0.000 3.044 34 T HA 0.367 4.717 4.350 0.000 0.000 0.237 34 T C 0.515 175.167 174.700 -0.079 0.000 1.001 34 T CA -0.164 61.904 62.100 -0.054 0.000 1.160 34 T CB -0.353 68.503 68.868 -0.019 0.000 0.889 34 T HN 0.337 nan 8.240 nan 0.000 0.442 35 L N 1.865 123.061 121.223 -0.044 0.000 0.651 35 L HA -0.193 4.147 4.340 0.000 0.000 0.358 35 L C 0.533 177.379 176.870 -0.040 0.000 1.004 35 L CA 0.475 55.285 54.840 -0.051 0.000 1.222 35 L CB -0.563 41.406 42.059 -0.151 0.000 0.111 35 L HN 0.629 nan 8.230 nan 0.000 0.117 36 N N 2.763 121.452 118.700 -0.017 0.000 3.137 36 N HA 0.188 4.928 4.740 0.000 0.000 0.265 36 N C 0.395 175.895 175.510 -0.016 0.000 0.926 36 N CA 0.542 53.580 53.050 -0.019 0.000 1.169 36 N CB 0.393 38.874 38.487 -0.010 0.000 1.394 36 N HN 0.633 nan 8.380 nan 0.000 1.009 37 M N 1.041 120.638 119.600 -0.006 0.000 3.865 37 M HA -0.093 4.387 4.480 0.000 0.000 0.160 37 M C -0.856 175.434 176.300 -0.018 0.000 1.498 37 M CA 0.573 55.869 55.300 -0.006 0.000 1.040 37 M CB -1.200 31.400 32.600 -0.000 0.000 1.331 37 M HN 0.383 nan 8.290 nan 0.000 0.362 38 G N 3.436 112.223 108.800 -0.023 0.000 3.008 38 G HA2 0.358 4.318 3.960 0.000 0.000 0.272 38 G HA3 0.358 4.318 3.960 0.000 0.000 0.272 38 G C 0.780 175.657 174.900 -0.039 0.000 0.764 38 G CA 0.124 45.203 45.100 -0.034 0.000 2.029 38 G HN 0.965 nan 8.290 nan 0.000 0.587 39 V N 3.140 123.035 119.914 -0.033 0.000 2.250 39 V HA 0.009 4.129 4.120 0.000 0.000 0.250 39 V C 2.270 178.343 176.094 -0.035 0.000 1.060 39 V CA 3.339 65.621 62.300 -0.031 0.000 1.030 39 V CB -0.772 31.032 31.823 -0.031 0.000 0.643 39 V HN 1.545 nan 8.190 nan 0.000 0.445 40 G N -0.741 108.037 108.800 -0.037 0.000 2.561 40 G HA2 -0.411 3.549 3.960 0.000 0.000 0.289 40 G HA3 -0.411 3.549 3.960 0.000 0.000 0.289 40 G C 0.532 175.436 174.900 0.008 0.000 1.169 40 G CA 1.542 46.627 45.100 -0.026 0.000 0.980 40 G HN 1.137 nan 8.290 nan 0.000 0.550 41 E N -0.983 119.229 120.200 0.021 0.000 3.567 41 E HA -0.343 4.007 4.350 0.000 0.000 0.471 41 E C 2.038 178.699 176.600 0.101 0.000 1.627 41 E CA 3.685 60.118 56.400 0.054 0.000 1.218 41 E CB -1.639 28.076 29.700 0.024 0.000 1.214 41 E HN 2.723 nan 8.360 nan 0.000 0.385 42 A N 0.775 123.615 122.820 0.034 0.000 3.386 42 A HA -0.424 3.896 4.320 0.000 0.000 0.340 42 A C 1.681 179.302 177.584 0.062 0.000 1.797 42 A CA 3.885 55.916 52.037 -0.010 0.000 0.939 42 A CB -2.124 16.779 19.000 -0.163 0.000 1.453 42 A HN 1.226 nan 8.150 nan 0.000 0.623 43 I N -0.264 120.432 120.570 0.210 0.000 2.972 43 I HA -0.367 3.803 4.170 0.000 0.000 0.209 43 I C 2.536 178.714 176.117 0.102 0.000 0.859 43 I CA 3.932 65.362 61.300 0.216 0.000 1.161 43 I CB -1.167 36.965 38.000 0.221 0.000 0.895 43 I HN 1.842 nan 8.210 nan 0.000 0.355 44 A N -1.187 121.681 122.820 0.080 0.000 1.884 44 A HA -0.342 3.978 4.320 0.000 0.000 0.219 44 A C 2.263 179.867 177.584 0.033 0.000 1.197 44 A CA 2.750 54.816 52.037 0.049 0.000 0.637 44 A CB -1.046 17.979 19.000 0.041 0.000 0.827 44 A HN 0.816 nan 8.150 nan 0.000 0.450 45 D N -3.470 116.944 120.400 0.024 0.000 2.716 45 D HA 0.019 4.659 4.640 0.000 0.000 0.273 45 D C 0.594 176.891 176.300 -0.004 0.000 1.024 45 D CA 0.913 54.918 54.000 0.009 0.000 0.944 45 D CB 0.231 41.032 40.800 0.003 0.000 1.186 45 D HN 0.303 nan 8.370 nan 0.000 0.485 46 K N -0.773 119.617 120.400 -0.017 0.000 3.483 46 K HA -0.237 4.083 4.320 0.000 0.000 0.288 46 K C 1.467 178.035 176.600 -0.053 0.000 0.894 46 K CA 1.603 57.858 56.287 -0.052 0.000 1.245 46 K CB -1.107 31.367 32.500 -0.043 0.000 1.368 46 K HN 0.116 nan 8.250 nan 0.000 0.477 47 K N 1.599 121.979 120.400 -0.033 0.000 2.243 47 K HA 0.074 4.394 4.320 0.000 0.000 0.201 47 K C 2.023 178.605 176.600 -0.030 0.000 1.051 47 K CA 1.064 57.333 56.287 -0.031 0.000 0.970 47 K CB -0.116 32.372 32.500 -0.021 0.000 0.755 47 K HN 0.481 nan 8.250 nan 0.000 0.465 48 L N -1.064 120.144 121.223 -0.025 0.000 2.353 48 L HA -0.057 4.283 4.340 0.000 0.000 0.220 48 L C 1.811 178.663 176.870 -0.030 0.000 1.133 48 L CA 0.890 55.717 54.840 -0.022 0.000 0.798 48 L CB -0.452 41.599 42.059 -0.015 0.000 0.922 48 L HN 0.045 nan 8.230 nan 0.000 0.445 49 L N 2.063 123.260 121.223 -0.045 0.000 1.973 49 L HA -0.195 4.145 4.340 0.000 0.000 0.208 49 L C 2.547 179.388 176.870 -0.048 0.000 1.073 49 L CA 2.580 57.386 54.840 -0.057 0.000 0.746 49 L CB -1.160 40.846 42.059 -0.089 0.000 0.891 49 L HN 0.620 nan 8.230 nan 0.000 0.433 50 D N -1.679 118.692 120.400 -0.048 0.000 2.263 50 D HA -0.225 4.415 4.640 0.000 0.000 0.208 50 D C 1.475 177.755 176.300 -0.033 0.000 0.971 50 D CA 1.116 55.091 54.000 -0.041 0.000 0.867 50 D CB -0.511 40.266 40.800 -0.040 0.000 0.929 50 D HN 0.559 nan 8.370 nan 0.000 0.492 51 N N 1.015 119.698 118.700 -0.028 0.000 2.109 51 N HA -0.046 4.694 4.740 0.000 0.000 0.188 51 N C 2.076 177.576 175.510 -0.016 0.000 1.034 51 N CA 0.986 54.024 53.050 -0.021 0.000 0.846 51 N CB -0.097 38.380 38.487 -0.017 0.000 1.010 51 N HN 0.163 nan 8.380 nan 0.000 0.425 52 A N 1.081 123.890 122.820 -0.018 0.000 2.070 52 A HA 0.031 4.351 4.320 0.000 0.000 0.220 52 A C 2.199 179.774 177.584 -0.016 0.000 1.159 52 A CA 1.515 53.545 52.037 -0.012 0.000 0.656 52 A CB -0.446 18.544 19.000 -0.017 0.000 0.800 52 A HN 0.377 nan 8.150 nan 0.000 0.453 53 A N -0.088 122.717 122.820 -0.026 0.000 1.843 53 A HA 0.307 4.627 4.320 0.000 0.000 0.213 53 A C 2.509 180.075 177.584 -0.029 0.000 1.202 53 A CA 1.601 53.620 52.037 -0.031 0.000 0.607 53 A CB -1.198 17.780 19.000 -0.038 0.000 0.847 53 A HN 1.047 nan 8.150 nan 0.000 0.445 54 A N -0.025 122.778 122.820 -0.028 0.000 1.986 54 A HA -0.249 4.071 4.320 0.000 0.000 0.220 54 A C 1.709 179.278 177.584 -0.024 0.000 1.171 54 A CA 2.322 54.342 52.037 -0.029 0.000 0.640 54 A CB -0.809 18.175 19.000 -0.028 0.000 0.811 54 A HN 0.523 nan 8.150 nan 0.000 0.451 55 D N -0.722 119.672 120.400 -0.011 0.000 2.097 55 D HA -0.102 4.538 4.640 0.000 0.000 0.195 55 D C 1.847 178.153 176.300 0.010 0.000 0.989 55 D CA 0.722 54.728 54.000 0.010 0.000 0.827 55 D CB -0.075 40.743 40.800 0.030 0.000 0.966 55 D HN 0.229 nan 8.370 nan 0.000 0.456 56 L N 0.494 121.716 121.223 -0.002 0.000 2.093 56 L HA -0.023 4.317 4.340 0.000 0.000 0.208 56 L C 2.198 179.036 176.870 -0.053 0.000 1.085 56 L CA 1.234 56.063 54.840 -0.019 0.000 0.755 56 L CB -1.151 40.890 42.059 -0.030 0.000 0.904 56 L HN 0.008 nan 8.230 nan 0.000 0.435 57 A N -0.736 122.054 122.820 -0.049 0.000 2.131 57 A HA -0.108 4.212 4.320 0.000 0.000 0.220 57 A C 2.324 179.869 177.584 -0.064 0.000 1.158 57 A CA 1.671 53.673 52.037 -0.058 0.000 0.665 57 A CB -0.367 18.604 19.000 -0.048 0.000 0.795 57 A HN 0.482 nan 8.150 nan 0.000 0.460 58 A N -0.308 122.474 122.820 -0.063 0.000 1.909 58 A HA 0.223 4.543 4.320 0.000 0.000 0.209 58 A C 1.934 179.443 177.584 -0.125 0.000 1.247 58 A CA 0.782 52.772 52.037 -0.079 0.000 0.660 58 A CB -0.402 18.561 19.000 -0.063 0.000 0.910 58 A HN 0.376 nan 8.150 nan 0.000 0.465 59 I N 1.193 121.682 120.570 -0.135 0.000 2.315 59 I HA -0.175 3.995 4.170 0.000 0.000 0.251 59 I C 0.966 176.981 176.117 -0.170 0.000 1.125 59 I CA 1.187 62.338 61.300 -0.247 0.000 1.392 59 I CB -0.255 37.692 38.000 -0.088 0.000 1.065 59 I HN 0.411 nan 8.210 nan 0.000 0.424 60 S N -0.388 115.226 115.700 -0.143 0.000 2.536 60 S HA 0.537 5.007 4.470 0.000 0.000 0.298 60 S C 0.603 175.141 174.600 -0.105 0.000 1.083 60 S CA -0.371 57.735 58.200 -0.156 0.000 0.995 60 S CB 1.761 64.824 63.200 -0.227 0.000 1.058 60 S HN 0.203 nan 8.310 nan 0.000 0.488 61 G N 1.004 109.755 108.800 -0.081 0.000 2.956 61 G HA2 0.168 4.128 3.960 0.000 0.000 0.207 61 G HA3 0.168 4.128 3.960 0.000 0.000 0.207 61 G C 0.612 175.477 174.900 -0.058 0.000 1.162 61 G CA -0.028 45.038 45.100 -0.057 0.000 0.796 61 G HN 0.778 nan 8.290 nan 0.000 0.527 62 Q N -0.200 119.554 119.800 -0.076 0.000 2.527 62 Q HA 0.443 4.783 4.340 0.000 0.000 0.220 62 Q C -0.774 175.187 176.000 -0.065 0.000 1.014 62 Q CA -0.935 54.828 55.803 -0.068 0.000 0.978 62 Q CB 0.929 29.619 28.738 -0.079 0.000 1.245 62 Q HN 0.052 nan 8.270 nan 0.000 0.513 63 K N 1.009 121.375 120.400 -0.058 0.000 2.240 63 K HA 0.429 4.749 4.320 0.000 0.000 0.271 63 K C -2.381 174.185 176.600 -0.056 0.000 1.018 63 K CA -1.702 54.554 56.287 -0.052 0.000 0.874 63 K CB 0.795 33.269 32.500 -0.042 0.000 1.098 63 K HN 0.280 nan 8.250 nan 0.000 0.458 64 P HA -0.049 nan 4.420 nan 0.000 0.267 64 P C -1.088 176.183 177.300 -0.048 0.000 1.200 64 P CA -0.301 62.767 63.100 -0.055 0.000 0.772 64 P CB 0.443 32.114 31.700 -0.050 0.000 0.855 65 L N 4.838 126.032 121.223 -0.048 0.000 2.426 65 L HA 0.364 4.704 4.340 0.000 0.000 0.255 65 L C -0.084 176.762 176.870 -0.041 0.000 1.080 65 L CA -0.509 54.306 54.840 -0.042 0.000 0.960 65 L CB -0.508 41.527 42.059 -0.041 0.000 1.326 65 L HN 0.323 nan 8.230 nan 0.000 0.441 66 I N 4.059 124.603 120.570 -0.043 0.000 2.996 66 I HA -0.047 4.123 4.170 0.000 0.000 0.285 66 I C 0.670 176.762 176.117 -0.042 0.000 1.173 66 I CA 0.263 61.534 61.300 -0.047 0.000 1.396 66 I CB 0.110 38.077 38.000 -0.055 0.000 1.470 66 I HN 0.787 nan 8.210 nan 0.000 0.586 67 T N 4.134 118.666 114.554 -0.037 0.000 2.813 67 T HA 0.351 4.701 4.350 0.000 0.000 0.297 67 T C 0.059 174.745 174.700 -0.023 0.000 1.036 67 T CA -0.494 61.590 62.100 -0.026 0.000 1.044 67 T CB 1.566 70.421 68.868 -0.021 0.000 0.993 67 T HN 0.565 nan 8.240 nan 0.000 0.535 68 K N -0.221 120.176 120.400 -0.005 0.000 2.312 68 K HA 0.816 5.136 4.320 0.000 0.000 0.236 68 K C 0.472 177.096 176.600 0.041 0.000 1.079 68 K CA -0.498 55.799 56.287 0.017 0.000 0.900 68 K CB 0.858 33.371 32.500 0.022 0.000 1.297 68 K HN 0.882 nan 8.250 nan 0.000 0.498 69 A N 0.189 123.056 122.820 0.078 0.000 2.372 69 A HA 0.429 4.749 4.320 0.000 0.000 0.271 69 A C 0.778 178.391 177.584 0.048 0.000 1.470 69 A CA 0.674 52.757 52.037 0.076 0.000 0.827 69 A CB 0.236 19.299 19.000 0.106 0.000 1.405 69 A HN 0.705 nan 8.150 nan 0.000 0.536 70 R N -2.207 118.319 120.500 0.044 0.000 3.643 70 R HA 0.079 4.419 4.340 0.000 0.000 0.069 70 R C 1.511 177.829 176.300 0.030 0.000 0.766 70 R CA 0.795 56.915 56.100 0.032 0.000 2.179 70 R CB -0.665 29.650 30.300 0.025 0.000 1.514 70 R HN 0.654 nan 8.270 nan 0.000 0.455 71 K N 0.917 121.338 120.400 0.035 0.000 2.186 71 K HA 0.059 4.379 4.320 0.000 0.000 0.202 71 K C 0.860 177.477 176.600 0.029 0.000 1.052 71 K CA 1.562 57.868 56.287 0.032 0.000 0.965 71 K CB 0.111 32.635 32.500 0.039 0.000 0.746 71 K HN 0.255 nan 8.250 nan 0.000 0.457 72 S N -1.207 114.513 115.700 0.034 0.000 2.025 72 S HA -0.157 4.313 4.470 0.000 0.000 0.231 72 S C 0.272 174.883 174.600 0.018 0.000 1.075 72 S CA 1.297 59.509 58.200 0.021 0.000 1.586 72 S CB -1.495 61.712 63.200 0.012 0.000 2.055 72 S HN 0.126 nan 8.310 nan 0.000 0.569 73 V N 2.596 122.523 119.914 0.022 0.000 1.909 73 V HA 0.558 4.678 4.120 0.000 0.000 0.253 73 V C 0.612 176.721 176.094 0.026 0.000 1.734 73 V CA 0.688 62.995 62.300 0.012 0.000 1.661 73 V CB -0.935 30.893 31.823 0.008 0.000 1.552 73 V HN 0.765 nan 8.190 nan 0.000 0.506 74 A N 1.534 124.378 122.820 0.041 0.000 2.318 74 A HA 0.723 5.043 4.320 0.000 0.000 0.317 74 A C 1.348 178.908 177.584 -0.041 0.000 1.159 74 A CA 0.076 52.172 52.037 0.098 0.000 0.799 74 A CB 1.438 20.616 19.000 0.296 0.000 1.194 74 A HN 0.579 nan 8.150 nan 0.000 0.479 75 G N 1.310 109.937 108.800 -0.288 0.000 2.459 75 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 75 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 75 G C 1.133 175.861 174.900 -0.288 0.000 1.183 75 G CA 1.557 46.441 45.100 -0.359 0.000 0.776 75 G HN 0.699 nan 8.290 nan 0.000 0.552 76 F N 0.683 120.614 119.950 -0.031 0.000 2.063 76 F HA 0.011 4.538 4.527 0.000 0.000 0.298 76 F C 1.919 177.680 175.800 -0.065 0.000 1.105 76 F CA 1.726 59.706 58.000 -0.034 0.000 1.215 76 F CB -0.465 38.522 39.000 -0.022 0.000 0.972 76 F HN 0.284 nan 8.300 nan 0.000 0.483 77 K N -2.370 118.114 120.400 0.140 0.000 5.913 77 K HA 0.249 4.569 4.320 0.000 0.000 0.662 77 K C -1.363 175.196 176.600 -0.070 0.000 1.015 77 K CA -0.329 55.940 56.287 -0.031 0.000 0.998 77 K CB -0.711 31.715 32.500 -0.124 0.000 1.859 77 K HN -0.154 nan 8.250 nan 0.000 0.931 78 I N 0.936 121.346 120.570 -0.267 0.000 8.900 78 I HA -0.183 3.987 4.170 0.000 0.000 0.126 78 I C -1.164 174.872 176.117 -0.134 0.000 1.856 78 I CA 1.408 62.558 61.300 -0.251 0.000 2.051 78 I CB -0.261 37.721 38.000 -0.032 0.000 3.903 78 I HN 0.540 nan 8.210 nan 0.000 0.173 79 R N 4.653 125.093 120.500 -0.100 0.000 2.607 79 R HA 0.647 4.987 4.340 0.000 0.000 0.278 79 R C 0.271 176.587 176.300 0.026 0.000 1.637 79 R CA -0.513 55.570 56.100 -0.029 0.000 1.325 79 R CB 1.218 31.494 30.300 -0.038 0.000 1.211 79 R HN 0.520 nan 8.270 nan 0.000 0.565 80 Q N 0.803 120.622 119.800 0.031 0.000 1.825 80 Q HA -0.318 4.022 4.340 0.000 0.000 0.182 80 Q C 0.950 176.989 176.000 0.064 0.000 2.920 80 Q CA 2.653 58.481 55.803 0.041 0.000 0.243 80 Q CB -1.555 27.201 28.738 0.030 0.000 0.346 80 Q HN 0.757 nan 8.270 nan 0.000 0.383 81 G N -1.870 106.978 108.800 0.079 0.000 2.935 81 G HA2 0.258 4.218 3.960 0.000 0.000 0.157 81 G HA3 0.258 4.218 3.960 0.000 0.000 0.157 81 G C -0.534 174.480 174.900 0.190 0.000 1.712 81 G CA 0.283 45.441 45.100 0.097 0.000 1.071 81 G HN 1.092 nan 8.290 nan 0.000 0.539 82 Y N -1.002 119.299 120.300 0.001 0.000 2.611 82 Y HA -0.149 4.401 4.550 0.000 0.000 0.032 82 Y C -2.371 173.525 175.900 -0.006 0.000 1.807 82 Y CA -0.276 57.824 58.100 -0.000 0.000 1.343 82 Y CB -1.050 37.414 38.460 0.006 0.000 1.994 82 Y HN 0.390 nan 8.280 nan 0.000 0.270 83 P HA 0.269 nan 4.420 nan 0.000 0.268 83 P C 0.122 177.288 177.300 -0.224 0.000 1.208 83 P CA 0.477 63.421 63.100 -0.260 0.000 0.777 83 P CB 0.666 32.189 31.700 -0.295 0.000 0.875 84 I N -0.615 119.900 120.570 -0.092 0.000 4.342 84 I HA 0.335 4.505 4.170 0.000 0.000 0.398 84 I C 0.291 176.385 176.117 -0.039 0.000 1.045 84 I CA 0.547 61.827 61.300 -0.033 0.000 1.274 84 I CB 0.138 38.166 38.000 0.047 0.000 2.603 84 I HN 0.563 nan 8.210 nan 0.000 0.799 85 G N -0.202 108.570 108.800 -0.046 0.000 2.494 85 G HA2 0.536 4.496 3.960 0.000 0.000 0.308 85 G HA3 0.536 4.496 3.960 0.000 0.000 0.308 85 G C -1.484 173.391 174.900 -0.041 0.000 1.263 85 G CA 0.175 45.251 45.100 -0.040 0.000 0.840 85 G HN 0.526 nan 8.290 nan 0.000 0.479 86 C N -0.229 119.049 119.300 -0.036 0.000 2.944 86 C HA 0.445 4.905 4.460 0.000 0.000 0.348 86 C C 0.977 175.943 174.990 -0.041 0.000 0.862 86 C CA -0.642 58.353 59.018 -0.040 0.000 1.131 86 C CB -0.505 27.210 27.740 -0.041 0.000 1.552 86 C HN 1.228 nan 8.230 nan 0.000 0.630 87 K N 1.538 121.914 120.400 -0.040 0.000 1.972 87 K HA 0.027 4.347 4.320 0.000 0.000 0.227 87 K C 0.582 177.144 176.600 -0.063 0.000 1.046 87 K CA 1.802 58.063 56.287 -0.044 0.000 1.013 87 K CB -0.634 31.843 32.500 -0.039 0.000 0.741 87 K HN 1.313 nan 8.250 nan 0.000 0.446 88 V N 1.968 121.840 119.914 -0.069 0.000 4.700 88 V HA -0.202 3.918 4.120 0.000 0.000 0.388 88 V C 0.374 176.395 176.094 -0.123 0.000 0.654 88 V CA 0.542 62.786 62.300 -0.093 0.000 1.587 88 V CB -2.753 29.009 31.823 -0.103 0.000 1.932 88 V HN 0.830 nan 8.190 nan 0.000 0.480 89 T N 2.333 116.824 114.554 -0.106 0.000 2.681 89 T HA 0.600 4.950 4.350 0.000 0.000 0.333 89 T C 0.060 174.662 174.700 -0.162 0.000 1.049 89 T CA -0.528 61.500 62.100 -0.120 0.000 1.002 89 T CB 0.987 69.803 68.868 -0.088 0.000 1.161 89 T HN 0.419 nan 8.240 nan 0.000 0.519 90 L N 0.966 122.093 121.223 -0.161 0.000 2.342 90 L HA 0.507 4.847 4.340 0.000 0.000 0.271 90 L C -0.121 176.679 176.870 -0.116 0.000 1.008 90 L CA -0.834 53.903 54.840 -0.172 0.000 0.818 90 L CB 1.931 43.873 42.059 -0.195 0.000 1.296 90 L HN 0.732 nan 8.230 nan 0.000 0.427 91 R N 1.816 122.266 120.500 -0.084 0.000 2.265 91 R HA 0.410 4.750 4.340 0.000 0.000 0.328 91 R C 0.931 177.222 176.300 -0.015 0.000 0.969 91 R CA -0.132 55.939 56.100 -0.049 0.000 0.832 91 R CB 0.256 30.533 30.300 -0.037 0.000 1.139 91 R HN 0.836 nan 8.270 nan 0.000 0.457 92 G N 3.400 112.196 108.800 -0.006 0.000 3.534 92 G HA2 -0.449 3.511 3.960 0.000 0.000 0.278 92 G HA3 -0.449 3.511 3.960 0.000 0.000 0.278 92 G C 1.061 176.058 174.900 0.161 0.000 0.991 92 G CA 1.179 46.327 45.100 0.079 0.000 0.904 92 G HN 0.614 nan 8.290 nan 0.000 1.258 93 E N 0.085 120.343 120.200 0.098 0.000 2.021 93 E HA -0.179 4.171 4.350 0.000 0.000 0.200 93 E C 2.581 179.260 176.600 0.131 0.000 1.015 93 E CA 1.590 58.053 56.400 0.103 0.000 0.824 93 E CB -0.426 29.302 29.700 0.046 0.000 0.762 93 E HN 0.491 nan 8.360 nan 0.000 0.454 94 R N 0.616 121.163 120.500 0.078 0.000 2.139 94 R HA -0.135 4.205 4.340 0.000 0.000 0.243 94 R C 2.351 178.722 176.300 0.118 0.000 1.145 94 R CA 1.442 57.586 56.100 0.074 0.000 0.976 94 R CB -0.373 29.935 30.300 0.013 0.000 0.866 94 R HN 0.178 nan 8.270 nan 0.000 0.449 95 M N -0.846 118.801 119.600 0.078 0.000 2.084 95 M HA -0.247 4.233 4.480 0.000 0.000 0.259 95 M C 1.616 178.004 176.300 0.147 0.000 1.072 95 M CA 1.881 57.206 55.300 0.041 0.000 1.107 95 M CB -0.807 31.713 32.600 -0.133 0.000 1.299 95 M HN 0.336 nan 8.290 nan 0.000 0.413 96 W N 1.195 122.536 121.300 0.068 0.000 2.358 96 W HA -0.211 4.449 4.660 0.000 0.000 0.303 96 W C 2.376 178.978 176.519 0.137 0.000 1.208 96 W CA 1.818 59.213 57.345 0.083 0.000 1.274 96 W CB -0.948 28.522 29.460 0.016 0.000 1.138 96 W HN 0.475 nan 8.180 nan 0.000 0.515 97 E N 0.448 120.846 120.200 0.329 0.000 2.171 97 E HA -0.261 4.089 4.350 0.000 0.000 0.197 97 E C 1.989 178.697 176.600 0.179 0.000 0.997 97 E CA 1.351 57.875 56.400 0.206 0.000 0.810 97 E CB -0.989 28.800 29.700 0.149 0.000 0.738 97 E HN 0.239 nan 8.360 nan 0.000 0.467 98 F N 0.585 120.577 119.950 0.070 0.000 2.128 98 F HA -0.091 4.436 4.527 0.000 0.000 0.295 98 F C 2.137 177.963 175.800 0.043 0.000 1.100 98 F CA 1.305 59.316 58.000 0.018 0.000 1.260 98 F CB -0.850 38.149 39.000 -0.002 0.000 1.009 98 F HN 0.035 nan 8.300 nan 0.000 0.476 99 F N 1.437 121.323 119.950 -0.108 0.000 2.287 99 F HA -0.189 4.338 4.527 0.000 0.000 0.301 99 F C 2.188 177.845 175.800 -0.238 0.000 1.069 99 F CA 1.905 59.770 58.000 -0.226 0.000 1.372 99 F CB -0.370 38.537 39.000 -0.155 0.000 1.056 99 F HN 0.241 nan 8.300 nan 0.000 0.523 100 E N 0.064 120.211 120.200 -0.088 0.000 2.075 100 E HA -0.046 4.304 4.350 0.000 0.000 0.190 100 E C 2.350 178.815 176.600 -0.225 0.000 0.969 100 E CA 0.835 57.157 56.400 -0.130 0.000 0.815 100 E CB -0.362 29.349 29.700 0.018 0.000 0.776 100 E HN 0.244 nan 8.360 nan 0.000 0.457 101 R N 0.183 120.555 120.500 -0.214 0.000 2.134 101 R HA -0.139 4.201 4.340 0.000 0.000 0.248 101 R C 1.079 177.193 176.300 -0.310 0.000 1.143 101 R CA 1.506 57.469 56.100 -0.228 0.000 0.957 101 R CB -0.763 29.412 30.300 -0.208 0.000 0.867 101 R HN 0.302 nan 8.270 nan 0.000 0.441 102 L N -1.970 118.936 121.223 -0.527 0.000 2.416 102 L HA 0.223 4.563 4.340 0.000 0.000 0.263 102 L C 1.098 177.654 176.870 -0.524 0.000 1.065 102 L CA -0.165 54.387 54.840 -0.481 0.000 0.798 102 L CB 0.403 42.097 42.059 -0.607 0.000 1.267 102 L HN 0.395 nan 8.230 nan 0.000 0.467 103 I N -1.450 118.814 120.570 -0.510 0.000 4.023 103 I HA -0.381 3.789 4.170 0.000 0.000 0.143 103 I C 0.734 176.645 176.117 -0.343 0.000 0.902 103 I CA 1.547 62.529 61.300 -0.530 0.000 1.254 103 I CB -0.710 36.849 38.000 -0.736 0.000 1.332 103 I HN 0.971 nan 8.210 nan 0.000 0.205 104 T N -0.872 113.514 114.554 -0.281 0.000 2.969 104 T HA 0.453 4.803 4.350 0.000 0.000 0.258 104 T C 1.154 175.776 174.700 -0.130 0.000 0.962 104 T CA 0.707 62.701 62.100 -0.176 0.000 0.903 104 T CB 0.747 69.525 68.868 -0.149 0.000 1.177 104 T HN 0.420 nan 8.240 nan 0.000 0.511 105 I N -0.447 120.039 120.570 -0.140 0.000 5.183 105 I HA 0.338 4.508 4.170 0.000 0.000 0.343 105 I C 2.051 178.136 176.117 -0.052 0.000 1.230 105 I CA 0.189 61.443 61.300 -0.077 0.000 1.473 105 I CB 0.167 38.140 38.000 -0.045 0.000 1.569 105 I HN 0.122 nan 8.210 nan 0.000 0.544 106 A N 1.283 124.058 122.820 -0.075 0.000 1.849 106 A HA 0.014 4.334 4.320 0.000 0.000 0.214 106 A C 2.153 179.599 177.584 -0.230 0.000 1.269 106 A CA 1.377 53.401 52.037 -0.021 0.000 0.605 106 A CB -0.851 18.207 19.000 0.097 0.000 0.937 106 A HN 0.026 nan 8.150 nan 0.000 0.461 107 V N 1.002 120.700 119.914 -0.359 0.000 2.370 107 V HA -0.195 3.925 4.120 0.000 0.000 0.252 107 V C -0.298 175.509 176.094 -0.479 0.000 1.068 107 V CA 2.587 64.542 62.300 -0.574 0.000 1.061 107 V CB -1.862 29.523 31.823 -0.728 0.000 0.656 107 V HN 0.394 nan 8.190 nan 0.000 0.455 108 P HA -0.130 nan 4.420 nan 0.000 0.216 108 P C 1.179 178.414 177.300 -0.108 0.000 1.153 108 P CA 0.930 63.941 63.100 -0.149 0.000 0.848 108 P CB -0.099 31.536 31.700 -0.108 0.000 0.787 109 R N 1.552 121.981 120.500 -0.118 0.000 3.641 109 R HA 0.073 4.413 4.340 0.000 0.000 0.189 109 R C 0.650 176.875 176.300 -0.125 0.000 1.706 109 R CA -0.264 55.782 56.100 -0.090 0.000 1.311 109 R CB -1.809 28.453 30.300 -0.063 0.000 1.330 109 R HN 0.291 nan 8.270 nan 0.000 0.727 110 I N 0.250 120.771 120.570 -0.081 0.000 3.264 110 I HA 0.269 4.439 4.170 0.000 0.000 0.227 110 I C 0.212 176.309 176.117 -0.033 0.000 1.290 110 I CA -0.377 60.894 61.300 -0.047 0.000 0.734 110 I CB 0.590 38.643 38.000 0.089 0.000 1.745 110 I HN 0.164 nan 8.210 nan 0.000 0.908 111 R N -1.445 119.059 120.500 0.007 0.000 2.676 111 R HA 0.304 4.644 4.340 0.000 0.000 0.241 111 R C -0.498 175.812 176.300 0.017 0.000 0.964 111 R CA 0.128 56.226 56.100 -0.004 0.000 1.054 111 R CB 0.333 30.622 30.300 -0.018 0.000 1.603 111 R HN 0.752 nan 8.270 nan 0.000 0.577 112 D N -1.479 118.952 120.400 0.051 0.000 3.691 112 D HA -0.021 4.619 4.640 0.000 0.000 0.377 112 D C -1.149 175.186 176.300 0.059 0.000 0.761 112 D CA -0.348 53.675 54.000 0.037 0.000 0.869 112 D CB -0.285 40.522 40.800 0.012 0.000 1.713 112 D HN 0.015 nan 8.370 nan 0.000 0.229 113 F N 2.375 122.294 119.950 -0.051 0.000 2.332 113 F HA 0.052 4.579 4.527 0.000 0.000 0.390 113 F C 0.644 176.420 175.800 -0.040 0.000 1.004 113 F CA 0.713 58.680 58.000 -0.055 0.000 0.990 113 F CB 0.300 39.255 39.000 -0.075 0.000 0.867 113 F HN -0.202 nan 8.300 nan 0.000 0.519 114 R N 4.407 124.620 120.500 -0.479 0.000 3.135 114 R HA 0.506 4.846 4.340 0.000 0.000 0.343 114 R C -0.312 175.640 176.300 -0.579 0.000 1.227 114 R CA 0.252 56.083 56.100 -0.449 0.000 1.227 114 R CB 0.163 30.340 30.300 -0.205 0.000 1.436 114 R HN 0.971 nan 8.270 nan 0.000 0.595 115 G N 0.260 108.363 108.800 -1.162 0.000 2.484 115 G HA2 0.011 3.971 3.960 0.000 0.000 0.685 115 G HA3 0.011 3.971 3.960 0.000 0.000 0.685 115 G C -2.277 172.293 174.900 -0.549 0.000 1.294 115 G CA -0.771 43.897 45.100 -0.720 0.000 0.879 115 G HN 0.242 nan 8.290 nan 0.000 0.646 116 L N 0.691 121.882 121.223 -0.053 0.000 2.341 116 L HA 0.879 5.219 4.340 0.000 0.000 0.267 116 L C 0.966 177.817 176.870 -0.032 0.000 1.009 116 L CA -0.328 54.598 54.840 0.143 0.000 0.819 116 L CB 2.053 44.257 42.059 0.242 0.000 1.323 116 L HN 1.151 nan 8.230 nan 0.000 0.425 117 S N 1.991 117.658 115.700 -0.055 0.000 2.558 117 S HA 0.329 4.799 4.470 0.000 0.000 0.293 117 S C 0.714 175.200 174.600 -0.191 0.000 1.292 117 S CA 0.347 58.491 58.200 -0.093 0.000 1.063 117 S CB 0.428 63.577 63.200 -0.084 0.000 0.831 117 S HN 0.811 nan 8.310 nan 0.000 0.499 118 A N 4.493 127.294 122.820 -0.032 0.000 2.574 118 A HA 0.407 4.727 4.320 0.000 0.000 0.283 118 A C 0.815 178.311 177.584 -0.146 0.000 1.270 118 A CA -0.353 51.819 52.037 0.224 0.000 0.945 118 A CB 0.057 19.331 19.000 0.456 0.000 1.127 118 A HN 0.839 nan 8.150 nan 0.000 0.522 119 K N -1.128 118.920 120.400 -0.588 0.000 2.586 119 K HA 0.153 4.473 4.320 0.000 0.000 0.198 119 K C 0.902 176.819 176.600 -1.138 0.000 1.170 119 K CA 0.200 55.580 56.287 -1.512 0.000 1.069 119 K CB 0.657 32.827 32.500 -0.551 0.000 0.944 119 K HN 0.147 nan 8.250 nan 0.000 0.572 120 S N 1.245 116.609 115.700 -0.560 0.000 2.660 120 S HA 0.051 4.521 4.470 0.000 0.000 0.228 120 S C 0.473 174.953 174.600 -0.201 0.000 0.966 120 S CA -0.005 58.070 58.200 -0.209 0.000 0.940 120 S CB -0.356 62.848 63.200 0.006 0.000 0.773 120 S HN 0.323 nan 8.310 nan 0.000 0.535 121 F N 0.033 119.768 119.950 -0.358 0.000 2.373 121 F HA 0.599 5.126 4.527 0.000 0.000 0.302 121 F C 0.661 176.270 175.800 -0.318 0.000 1.247 121 F CA -1.257 56.289 58.000 -0.758 0.000 1.169 121 F CB 0.340 38.584 39.000 -1.259 0.000 1.309 121 F HN -0.043 nan 8.300 nan 0.000 0.537 122 D N -0.634 119.795 120.400 0.049 0.000 2.658 122 D HA 0.305 4.945 4.640 0.000 0.000 0.243 122 D C 1.085 177.343 176.300 -0.070 0.000 1.159 122 D CA -0.152 53.865 54.000 0.029 0.000 1.084 122 D CB 0.319 41.120 40.800 0.002 0.000 1.227 122 D HN 0.664 nan 8.370 nan 0.000 0.636 123 G N -0.485 108.282 108.800 -0.055 0.000 2.459 123 G HA2 -0.144 3.816 3.960 0.000 0.000 0.213 123 G HA3 -0.144 3.816 3.960 0.000 0.000 0.213 123 G C 1.522 176.371 174.900 -0.086 0.000 1.155 123 G CA 0.447 45.498 45.100 -0.082 0.000 0.811 123 G HN 0.193 nan 8.290 nan 0.000 0.534 124 R N 0.666 121.133 120.500 -0.055 0.000 2.075 124 R HA 0.183 4.523 4.340 0.000 0.000 0.232 124 R C 1.283 177.555 176.300 -0.047 0.000 1.126 124 R CA 1.367 57.441 56.100 -0.042 0.000 0.963 124 R CB -0.475 29.812 30.300 -0.021 0.000 0.858 124 R HN 0.563 nan 8.270 nan 0.000 0.435 125 G N 0.111 108.878 108.800 -0.055 0.000 2.511 125 G HA2 -0.104 3.856 3.960 0.000 0.000 0.205 125 G HA3 -0.104 3.856 3.960 0.000 0.000 0.205 125 G C -1.480 173.454 174.900 0.057 0.000 1.098 125 G CA -0.296 44.788 45.100 -0.028 0.000 0.812 125 G HN 0.413 nan 8.290 nan 0.000 0.497 126 N N -0.220 118.486 118.700 0.010 0.000 2.249 126 N HA 0.718 5.458 4.740 0.000 0.000 0.296 126 N C -1.063 174.483 175.510 0.061 0.000 1.051 126 N CA -0.731 52.389 53.050 0.118 0.000 0.815 126 N CB 1.422 39.957 38.487 0.080 0.000 1.487 126 N HN 0.169 nan 8.380 nan 0.000 0.475 127 Y N 0.068 120.443 120.300 0.126 0.000 2.457 127 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 127 Y C 0.064 176.026 175.900 0.103 0.000 1.119 127 Y CA -0.911 57.261 58.100 0.120 0.000 1.143 127 Y CB 1.786 40.294 38.460 0.081 0.000 1.230 127 Y HN 0.532 nan 8.280 nan 0.000 0.469 128 S N 2.219 118.049 115.700 0.218 0.000 2.614 128 S HA 0.624 5.094 4.470 0.000 0.000 0.259 128 S C -1.139 173.528 174.600 0.112 0.000 1.118 128 S CA -0.990 57.301 58.200 0.152 0.000 1.065 128 S CB 0.089 63.349 63.200 0.099 0.000 1.121 128 S HN 0.563 nan 8.310 nan 0.000 0.458 129 M N 1.164 120.834 119.600 0.117 0.000 2.465 129 M HA 0.870 5.350 4.480 0.000 0.000 0.316 129 M C 0.088 176.415 176.300 0.045 0.000 1.121 129 M CA -0.604 54.737 55.300 0.068 0.000 0.934 129 M CB 1.258 33.897 32.600 0.065 0.000 1.692 129 M HN 0.542 nan 8.290 nan 0.000 0.444 130 G N 0.996 109.809 108.800 0.023 0.000 2.353 130 G HA2 0.482 4.442 3.960 0.000 0.000 0.284 130 G HA3 0.482 4.442 3.960 0.000 0.000 0.284 130 G C 0.735 175.626 174.900 -0.015 0.000 1.172 130 G CA -0.759 44.346 45.100 0.009 0.000 0.854 130 G HN 1.080 nan 8.290 nan 0.000 0.485 131 V N 0.616 120.510 119.914 -0.033 0.000 3.141 131 V HA -0.038 4.082 4.120 0.000 0.000 0.265 131 V C 1.982 178.031 176.094 -0.074 0.000 1.126 131 V CA 1.135 63.386 62.300 -0.081 0.000 1.141 131 V CB -0.757 30.990 31.823 -0.126 0.000 0.743 131 V HN 0.869 nan 8.190 nan 0.000 0.492 132 R N -0.194 120.280 120.500 -0.045 0.000 3.594 132 R HA -0.223 4.117 4.340 0.000 0.000 0.317 132 R C 0.569 176.842 176.300 -0.046 0.000 0.681 132 R CA 2.117 58.196 56.100 -0.036 0.000 1.656 132 R CB -1.455 28.827 30.300 -0.029 0.000 1.720 132 R HN 0.857 nan 8.270 nan 0.000 0.480 133 E N 1.070 121.225 120.200 -0.075 0.000 2.481 133 E HA 0.055 4.405 4.350 0.000 0.000 0.301 133 E C -1.202 175.309 176.600 -0.147 0.000 0.948 133 E CA -0.198 56.152 56.400 -0.083 0.000 0.804 133 E CB 1.353 31.014 29.700 -0.066 0.000 1.265 133 E HN 0.169 nan 8.360 nan 0.000 0.406 134 Q N 5.530 125.248 119.800 -0.136 0.000 2.242 134 Q HA 0.011 4.351 4.340 0.000 0.000 0.284 134 Q C 1.156 176.979 176.000 -0.294 0.000 1.130 134 Q CA 0.171 55.835 55.803 -0.232 0.000 0.940 134 Q CB -0.009 28.697 28.738 -0.054 0.000 1.146 134 Q HN 0.648 nan 8.270 nan 0.000 0.388 135 I N 2.783 123.028 120.570 -0.541 0.000 3.387 135 I HA -0.182 3.988 4.170 0.000 0.000 0.298 135 I C 0.344 176.343 176.117 -0.197 0.000 1.311 135 I CA -0.031 61.040 61.300 -0.382 0.000 1.318 135 I CB -0.309 37.418 38.000 -0.455 0.000 1.023 135 I HN 0.647 nan 8.210 nan 0.000 0.540 136 I N -0.406 120.112 120.570 -0.086 0.000 4.586 136 I HA -0.336 3.834 4.170 0.000 0.000 0.195 136 I C 1.023 177.358 176.117 0.364 0.000 1.533 136 I CA 0.636 62.029 61.300 0.154 0.000 1.320 136 I CB -3.211 34.863 38.000 0.123 0.000 2.386 136 I HN 0.624 nan 8.210 nan 0.000 0.279 137 F N 1.885 121.856 119.950 0.034 0.000 2.684 137 F HA 0.130 4.657 4.527 0.000 0.000 0.334 137 F C -1.108 174.725 175.800 0.056 0.000 1.170 137 F CA -1.631 56.389 58.000 0.032 0.000 1.376 137 F CB -1.073 37.919 39.000 -0.013 0.000 1.056 137 F HN -0.087 nan 8.300 nan 0.000 0.632 138 P HA -0.211 nan 4.420 nan 0.000 0.050 138 P C -0.492 176.761 177.300 -0.079 0.000 0.568 138 P CA 1.101 64.212 63.100 0.018 0.000 1.049 138 P CB -0.245 31.426 31.700 -0.048 0.000 1.751 139 E N 1.310 121.508 120.200 -0.004 0.000 2.370 139 E HA 0.284 4.634 4.350 0.000 0.000 0.259 139 E C 0.058 176.605 176.600 -0.089 0.000 0.947 139 E CA -1.290 55.089 56.400 -0.036 0.000 0.809 139 E CB 1.235 30.979 29.700 0.073 0.000 1.300 139 E HN 0.003 nan 8.360 nan 0.000 0.419 140 I N 3.162 123.681 120.570 -0.085 0.000 2.886 140 I HA -0.094 4.076 4.170 0.000 0.000 0.293 140 I C 0.345 176.351 176.117 -0.185 0.000 1.157 140 I CA 0.843 62.072 61.300 -0.119 0.000 1.472 140 I CB -0.849 37.104 38.000 -0.078 0.000 1.492 140 I HN 0.434 nan 8.210 nan 0.000 0.652 141 D N 3.183 123.372 120.400 -0.352 0.000 10.448 141 D HA -0.255 4.385 4.640 0.000 0.000 0.360 141 D C -0.169 175.801 176.300 -0.551 0.000 3.024 141 D CA 1.328 54.958 54.000 -0.618 0.000 2.424 141 D CB -0.023 40.589 40.800 -0.313 0.000 1.149 141 D HN 0.468 nan 8.370 nan 0.000 1.024 142 Y N -0.128 120.185 120.300 0.022 0.000 2.763 142 Y HA 0.127 4.677 4.550 0.000 0.000 0.230 142 Y C 1.975 177.885 175.900 0.017 0.000 1.030 142 Y CA 0.395 58.510 58.100 0.026 0.000 1.462 142 Y CB -0.697 37.777 38.460 0.023 0.000 1.299 142 Y HN 0.303 nan 8.280 nan 0.000 0.491 143 D N 1.686 122.240 120.400 0.256 0.000 2.390 143 D HA -0.073 4.567 4.640 0.000 0.000 0.235 143 D C -0.340 176.002 176.300 0.071 0.000 1.040 143 D CA 0.589 54.666 54.000 0.130 0.000 0.923 143 D CB -0.318 40.552 40.800 0.116 0.000 0.886 143 D HN 0.369 nan 8.370 nan 0.000 0.532 144 K N 1.049 121.475 120.400 0.044 0.000 2.484 144 K HA 0.324 4.644 4.320 0.000 0.000 0.226 144 K C -0.013 176.584 176.600 -0.005 0.000 1.031 144 K CA -0.434 55.856 56.287 0.005 0.000 1.026 144 K CB 1.860 34.346 32.500 -0.023 0.000 1.412 144 K HN 0.011 nan 8.250 nan 0.000 0.492 145 V N -2.364 117.555 119.914 0.008 0.000 6.567 145 V HA 0.515 4.635 4.120 0.000 0.000 0.149 145 V C -0.732 175.365 176.094 0.005 0.000 1.307 145 V CA -0.542 61.762 62.300 0.006 0.000 1.027 145 V CB 1.136 32.970 31.823 0.019 0.000 2.136 145 V HN 0.450 nan 8.190 nan 0.000 0.366 146 D N -1.295 119.110 120.400 0.009 0.000 2.769 146 D HA 0.219 4.859 4.640 0.000 0.000 0.309 146 D C -1.075 175.229 176.300 0.006 0.000 1.315 146 D CA -0.695 53.308 54.000 0.005 0.000 0.780 146 D CB 2.207 43.008 40.800 0.001 0.000 1.312 146 D HN 0.568 nan 8.370 nan 0.000 0.437 147 R N 1.465 121.967 120.500 0.004 0.000 2.976 147 R HA 0.123 4.463 4.340 0.000 0.000 0.354 147 R C 1.158 177.458 176.300 0.001 0.000 0.794 147 R CA 0.930 57.032 56.100 0.003 0.000 1.085 147 R CB -1.241 29.061 30.300 0.002 0.000 0.896 147 R HN 0.379 nan 8.270 nan 0.000 0.393 148 V N 2.140 122.054 119.914 0.000 0.000 0.757 148 V HA -0.412 3.708 4.120 0.000 0.000 0.093 148 V C 0.527 176.620 176.094 -0.003 0.000 0.851 148 V CA 1.367 63.664 62.300 -0.005 0.000 3.053 148 V CB -0.280 31.538 31.823 -0.008 0.000 0.311 148 V HN 0.977 nan 8.190 nan 0.000 0.092 149 R N 0.345 120.840 120.500 -0.009 0.000 5.688 149 R HA 0.455 4.795 4.340 0.000 0.000 0.079 149 R C 0.877 177.171 176.300 -0.010 0.000 0.720 149 R CA 1.244 57.342 56.100 -0.004 0.000 0.966 149 R CB -0.717 29.587 30.300 0.007 0.000 1.103 149 R HN 2.952 nan 8.270 nan 0.000 0.388 150 G N 1.721 110.508 108.800 -0.023 0.000 2.785 150 G HA2 -0.005 3.955 3.960 0.000 0.000 0.685 150 G HA3 -0.005 3.955 3.960 0.000 0.000 0.685 150 G C -0.523 174.373 174.900 -0.007 0.000 1.480 150 G CA 0.096 45.180 45.100 -0.027 0.000 0.915 150 G HN 0.834 nan 8.290 nan 0.000 0.576 151 L N -3.560 117.661 121.223 -0.004 0.000 3.176 151 L HA 0.910 5.250 4.340 0.000 0.000 0.294 151 L C -1.394 175.487 176.870 0.018 0.000 0.981 151 L CA -1.093 53.755 54.840 0.013 0.000 1.015 151 L CB 0.866 42.948 42.059 0.039 0.000 1.591 151 L HN 0.603 nan 8.230 nan 0.000 0.371 152 D N 0.298 120.715 120.400 0.028 0.000 2.433 152 D HA 0.839 5.479 4.640 0.000 0.000 0.236 152 D C -1.037 175.300 176.300 0.061 0.000 1.026 152 D CA 0.119 54.141 54.000 0.037 0.000 0.884 152 D CB 2.666 43.481 40.800 0.025 0.000 1.384 152 D HN 0.660 nan 8.370 nan 0.000 0.477 153 I N 0.520 121.140 120.570 0.084 0.000 2.607 153 I HA 0.273 4.443 4.170 0.000 0.000 0.290 153 I C -0.689 175.509 176.117 0.134 0.000 1.129 153 I CA -0.501 60.874 61.300 0.125 0.000 1.042 153 I CB 2.519 40.636 38.000 0.194 0.000 1.242 153 I HN 0.038 nan 8.210 nan 0.000 0.421 154 T N 5.381 120.010 114.554 0.125 0.000 2.886 154 T HA 0.516 4.866 4.350 0.000 0.000 0.292 154 T C 0.657 175.439 174.700 0.136 0.000 1.012 154 T CA -0.319 61.859 62.100 0.130 0.000 0.982 154 T CB 2.370 71.287 68.868 0.081 0.000 1.018 154 T HN 0.307 nan 8.240 nan 0.000 0.451 155 I N 1.153 121.826 120.570 0.171 0.000 2.368 155 I HA 0.094 4.264 4.170 0.000 0.000 0.238 155 I C 0.540 176.690 176.117 0.055 0.000 1.076 155 I CA 0.346 61.724 61.300 0.131 0.000 1.397 155 I CB -0.218 37.891 38.000 0.181 0.000 1.141 155 I HN 0.806 nan 8.210 nan 0.000 0.430 156 T N 1.785 116.393 114.554 0.090 0.000 1.884 156 T HA -0.082 4.268 4.350 0.000 0.000 0.603 156 T C -0.153 174.556 174.700 0.016 0.000 0.914 156 T CA 0.464 62.594 62.100 0.048 0.000 3.205 156 T CB -1.650 67.226 68.868 0.014 0.000 1.886 156 T HN 0.646 nan 8.240 nan 0.000 0.439 157 T N -1.355 113.226 114.554 0.045 0.000 2.924 157 T HA 0.713 5.063 4.350 0.000 0.000 0.291 157 T C 1.454 176.165 174.700 0.019 0.000 1.045 157 T CA -0.300 61.815 62.100 0.024 0.000 1.015 157 T CB 1.940 70.848 68.868 0.066 0.000 1.103 157 T HN 0.844 nan 8.240 nan 0.000 0.496 158 T N -0.769 113.788 114.554 0.005 0.000 3.320 158 T HA 0.196 4.546 4.350 0.000 0.000 0.262 158 T C 0.945 175.633 174.700 -0.021 0.000 1.187 158 T CA 0.002 62.096 62.100 -0.010 0.000 1.038 158 T CB -1.174 67.686 68.868 -0.014 0.000 0.939 158 T HN 1.053 nan 8.240 nan 0.000 0.550 159 A N 1.835 124.656 122.820 0.001 0.000 2.548 159 A HA 0.319 4.639 4.320 0.000 0.000 0.247 159 A C 1.302 178.865 177.584 -0.035 0.000 1.067 159 A CA -0.223 51.805 52.037 -0.015 0.000 0.757 159 A CB 0.135 19.161 19.000 0.043 0.000 0.996 159 A HN 0.762 nan 8.150 nan 0.000 0.504 160 K N 1.577 121.938 120.400 -0.066 0.000 2.486 160 K HA 0.094 4.414 4.320 0.000 0.000 0.194 160 K C 0.333 176.905 176.600 -0.046 0.000 1.033 160 K CA 0.870 57.124 56.287 -0.055 0.000 1.004 160 K CB -0.104 32.358 32.500 -0.063 0.000 0.798 160 K HN 0.710 nan 8.250 nan 0.000 0.495 161 S N -0.139 115.533 115.700 -0.047 0.000 2.547 161 S HA 0.107 4.577 4.470 0.000 0.000 0.270 161 S C 0.014 174.582 174.600 -0.054 0.000 1.150 161 S CA -0.575 57.595 58.200 -0.049 0.000 0.850 161 S CB 1.437 64.622 63.200 -0.024 0.000 1.118 161 S HN 0.192 nan 8.310 nan 0.000 0.461 162 D N 1.180 121.492 120.400 -0.148 0.000 2.149 162 D HA -0.259 4.381 4.640 0.000 0.000 0.198 162 D C 1.230 177.473 176.300 -0.095 0.000 0.990 162 D CA 1.736 55.571 54.000 -0.275 0.000 0.839 162 D CB -0.428 39.932 40.800 -0.735 0.000 0.948 162 D HN 0.830 nan 8.370 nan 0.000 0.460 163 E N 1.167 121.350 120.200 -0.029 0.000 2.023 163 E HA -0.251 4.099 4.350 0.000 0.000 0.196 163 E C 2.027 178.816 176.600 0.316 0.000 1.003 163 E CA 1.420 57.905 56.400 0.142 0.000 0.809 163 E CB -0.081 29.725 29.700 0.176 0.000 0.755 163 E HN 0.345 nan 8.360 nan 0.000 0.449 164 E N -0.386 119.973 120.200 0.265 0.000 2.209 164 E HA -0.174 4.176 4.350 0.000 0.000 0.196 164 E C 2.017 178.758 176.600 0.236 0.000 0.993 164 E CA 0.738 57.227 56.400 0.147 0.000 0.819 164 E CB -0.248 29.301 29.700 -0.252 0.000 0.745 164 E HN 0.514 nan 8.360 nan 0.000 0.477 165 G N 1.120 110.078 108.800 0.263 0.000 2.443 165 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 165 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 165 G C 1.610 176.795 174.900 0.476 0.000 1.131 165 G CA 0.376 45.743 45.100 0.445 0.000 0.775 165 G HN 0.101 nan 8.290 nan 0.000 0.547 166 R N 0.707 121.470 120.500 0.439 0.000 2.062 166 R HA 0.205 4.545 4.340 0.000 0.000 0.229 166 R C 2.999 179.362 176.300 0.105 0.000 1.128 166 R CA 1.213 57.480 56.100 0.278 0.000 0.960 166 R CB -0.595 29.859 30.300 0.257 0.000 0.855 166 R HN 0.281 nan 8.270 nan 0.000 0.432 167 A N 1.537 124.486 122.820 0.215 0.000 1.884 167 A HA -0.148 4.172 4.320 0.000 0.000 0.219 167 A C 1.073 178.718 177.584 0.102 0.000 1.197 167 A CA 0.908 53.057 52.037 0.186 0.000 0.637 167 A CB -0.837 18.446 19.000 0.472 0.000 0.827 167 A HN 0.211 nan 8.150 nan 0.000 0.450 168 L N 0.074 121.383 121.223 0.144 0.000 2.482 168 L HA 0.153 4.493 4.340 0.000 0.000 0.273 168 L C 1.146 178.070 176.870 0.091 0.000 1.228 168 L CA 1.354 56.262 54.840 0.112 0.000 0.827 168 L CB 0.807 42.983 42.059 0.194 0.000 1.099 168 L HN 0.711 nan 8.230 nan 0.000 0.494 169 L N 1.643 123.053 121.223 0.311 0.000 3.015 169 L HA -0.379 3.961 4.340 0.000 0.000 0.389 169 L C 1.797 178.898 176.870 0.385 0.000 0.737 169 L CA 1.388 56.551 54.840 0.539 0.000 3.213 169 L CB -1.839 40.073 42.059 -0.245 0.000 0.600 169 L HN 0.720 nan 8.230 nan 0.000 0.774 170 A N -0.294 122.578 122.820 0.087 0.000 1.933 170 A HA 0.139 4.459 4.320 0.000 0.000 0.218 170 A C 2.302 179.917 177.584 0.051 0.000 1.175 170 A CA 2.604 54.640 52.037 -0.001 0.000 0.628 170 A CB -0.535 18.379 19.000 -0.143 0.000 0.814 170 A HN 0.701 nan 8.150 nan 0.000 0.444 171 A N -1.320 121.486 122.820 -0.024 0.000 2.067 171 A HA 0.287 4.607 4.320 0.000 0.000 0.219 171 A C 1.179 178.806 177.584 0.070 0.000 1.158 171 A CA 0.631 52.643 52.037 -0.042 0.000 0.661 171 A CB -0.418 18.465 19.000 -0.195 0.000 0.801 171 A HN 0.362 nan 8.150 nan 0.000 0.452 172 F N -0.262 119.863 119.950 0.291 0.000 2.261 172 F HA 0.254 4.781 4.527 0.000 0.000 0.228 172 F C 0.962 176.839 175.800 0.128 0.000 0.816 172 F CA -0.542 57.576 58.000 0.196 0.000 1.114 172 F CB -0.040 39.236 39.000 0.460 0.000 2.090 172 F HN 0.019 nan 8.300 nan 0.000 0.634 173 D N -0.238 120.375 120.400 0.355 0.000 2.772 173 D HA 0.084 4.724 4.640 0.000 0.000 0.272 173 D C -0.814 175.592 176.300 0.176 0.000 1.314 173 D CA 0.054 54.156 54.000 0.169 0.000 0.835 173 D CB -0.199 40.611 40.800 0.016 0.000 1.080 173 D HN 0.032 nan 8.370 nan 0.000 0.482 174 F N 2.997 123.069 119.950 0.204 0.000 2.487 174 F HA 0.093 4.620 4.527 0.000 0.000 0.364 174 F C -0.821 175.180 175.800 0.335 0.000 1.126 174 F CA -1.735 56.418 58.000 0.255 0.000 1.135 174 F CB 0.923 40.212 39.000 0.481 0.000 1.127 174 F HN 0.028 nan 8.300 nan 0.000 0.559 175 P HA -0.284 nan 4.420 nan 0.000 0.217 175 P C 0.660 178.236 177.300 0.461 0.000 1.158 175 P CA 1.324 64.603 63.100 0.298 0.000 0.887 175 P CB 0.094 31.991 31.700 0.329 0.000 0.792 176 F N -1.849 118.277 119.950 0.293 0.000 2.044 176 F HA -0.256 4.271 4.527 0.000 0.000 0.285 176 F C 1.074 176.944 175.800 0.116 0.000 0.130 176 F CA 1.319 59.470 58.000 0.253 0.000 0.824 176 F CB -1.019 38.114 39.000 0.222 0.000 3.705 176 F HN 0.092 nan 8.300 nan 0.000 0.324 177 R N 1.647 122.355 120.500 0.347 0.000 2.518 177 R HA 0.577 4.917 4.340 0.000 0.000 0.287 177 R C -1.414 174.979 176.300 0.154 0.000 1.135 177 R CA -0.763 55.416 56.100 0.131 0.000 0.967 177 R CB 1.600 31.917 30.300 0.028 0.000 1.212 177 R HN 0.512 nan 8.270 nan 0.000 0.422 178 K N 0.000 120.454 120.400 0.090 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.330 56.287 0.071 0.000 0.838 178 K CB 0.000 32.544 32.500 0.074 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543