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 2j28_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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 K N 0.337 120.703 120.400 -0.058 0.000 2.542 2 K HA 0.208 4.528 4.320 -0.000 0.000 0.276 2 K C 0.914 177.332 176.600 -0.304 0.000 0.963 2 K CA 0.901 57.057 56.287 -0.219 0.000 0.975 2 K CB 0.310 32.725 32.500 -0.141 0.000 0.901 2 K HN 1.483 nan 8.250 nan 0.000 0.506 3 L N -0.410 120.309 121.223 -0.839 0.000 4.081 3 L HA -0.428 3.911 4.340 -0.000 0.000 0.374 3 L C 1.929 178.806 176.870 0.011 0.000 0.713 3 L CA 2.089 56.646 54.840 -0.472 0.000 2.809 3 L CB -0.847 41.216 42.059 0.008 0.000 0.820 3 L HN 0.941 nan 8.230 nan 0.000 0.697 4 H N 0.179 119.116 119.070 -0.222 0.000 2.294 4 H HA -0.068 4.488 4.556 -0.000 0.000 0.306 4 H C 1.690 176.894 175.328 -0.206 0.000 1.065 4 H CA 1.944 57.645 56.048 -0.578 0.000 1.343 4 H CB -0.231 28.858 29.762 -1.122 0.000 1.396 4 H HN 0.445 nan 8.280 nan 0.000 0.506 5 D N -0.259 119.914 120.400 -0.379 0.000 2.315 5 D HA -0.195 4.445 4.640 -0.000 0.000 0.211 5 D C 1.891 178.218 176.300 0.045 0.000 0.977 5 D CA 0.966 54.812 54.000 -0.257 0.000 0.894 5 D CB -0.180 40.560 40.800 -0.100 0.000 0.910 5 D HN 0.570 nan 8.370 nan 0.000 0.490 6 Y N -0.416 119.866 120.300 -0.029 0.000 2.145 6 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 6 Y C 2.468 178.377 175.900 0.015 0.000 1.145 6 Y CA 0.633 58.729 58.100 -0.007 0.000 1.148 6 Y CB -0.421 38.050 38.460 0.018 0.000 0.981 6 Y HN 0.036 nan 8.280 nan 0.000 0.507 7 Y N 1.550 121.948 120.300 0.164 0.000 2.029 7 Y HA -0.415 4.135 4.550 -0.000 0.000 0.269 7 Y C 2.273 178.190 175.900 0.028 0.000 1.201 7 Y CA 1.962 60.150 58.100 0.147 0.000 1.115 7 Y CB -0.192 38.398 38.460 0.217 0.000 0.945 7 Y HN -0.006 nan 8.280 nan 0.000 0.497 8 K N -0.002 120.275 120.400 -0.205 0.000 1.975 8 K HA -0.117 4.203 4.320 -0.000 0.000 0.217 8 K C 0.228 176.737 176.600 -0.153 0.000 1.037 8 K CA 1.091 57.200 56.287 -0.296 0.000 0.971 8 K CB -0.628 31.722 32.500 -0.250 0.000 0.749 8 K HN 0.223 nan 8.250 nan 0.000 0.444 9 D N 2.286 122.627 120.400 -0.098 0.000 2.357 9 D HA 0.012 4.652 4.640 -0.000 0.000 0.265 9 D C -0.375 175.883 176.300 -0.071 0.000 1.334 9 D CA 0.821 54.777 54.000 -0.073 0.000 0.984 9 D CB 0.190 40.957 40.800 -0.055 0.000 1.077 9 D HN 0.271 nan 8.370 nan 0.000 0.514 10 E N -0.051 120.100 120.200 -0.083 0.000 3.855 10 E HA -0.121 4.229 4.350 -0.000 0.000 0.341 10 E C 0.275 176.818 176.600 -0.095 0.000 0.773 10 E CA -0.116 56.225 56.400 -0.099 0.000 1.318 10 E CB -1.037 28.572 29.700 -0.151 0.000 1.664 10 E HN 0.293 nan 8.360 nan 0.000 0.388 11 V N -1.628 118.251 119.914 -0.057 0.000 3.151 11 V HA -0.034 4.086 4.120 -0.000 0.000 0.235 11 V C 1.667 177.781 176.094 0.034 0.000 1.501 11 V CA 0.636 62.924 62.300 -0.021 0.000 1.211 11 V CB 0.893 32.728 31.823 0.020 0.000 1.049 11 V HN 0.124 nan 8.190 nan 0.000 0.455 12 V N 0.341 120.235 119.914 -0.033 0.000 2.490 12 V HA -0.104 4.016 4.120 -0.000 0.000 0.250 12 V C 1.240 177.339 176.094 0.008 0.000 1.061 12 V CA 1.374 63.650 62.300 -0.041 0.000 1.064 12 V CB -0.692 31.033 31.823 -0.163 0.000 0.670 12 V HN 0.411 nan 8.190 nan 0.000 0.461 13 K N 0.765 121.158 120.400 -0.011 0.000 2.535 13 K HA 0.338 4.658 4.320 -0.000 0.000 0.242 13 K C 0.398 177.004 176.600 0.009 0.000 1.210 13 K CA 0.033 56.322 56.287 0.002 0.000 1.178 13 K CB 1.084 33.574 32.500 -0.017 0.000 1.778 13 K HN 0.315 nan 8.250 nan 0.000 0.372 14 K N -0.136 120.286 120.400 0.037 0.000 2.988 14 K HA 0.241 4.561 4.320 -0.000 0.000 0.198 14 K C 1.450 178.100 176.600 0.084 0.000 1.634 14 K CA 0.039 56.351 56.287 0.042 0.000 1.307 14 K CB 0.262 32.781 32.500 0.031 0.000 1.949 14 K HN 0.077 nan 8.250 nan 0.000 0.596 15 L N 0.865 122.151 121.223 0.104 0.000 2.131 15 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 15 L C 2.295 179.271 176.870 0.176 0.000 1.087 15 L CA 0.699 55.627 54.840 0.147 0.000 0.767 15 L CB -0.231 41.907 42.059 0.133 0.000 0.917 15 L HN 0.268 nan 8.230 nan 0.000 0.441 16 M N -0.310 119.368 119.600 0.130 0.000 2.059 16 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 16 M C 2.399 178.752 176.300 0.088 0.000 1.072 16 M CA 2.132 57.504 55.300 0.119 0.000 1.117 16 M CB -1.042 31.598 32.600 0.066 0.000 1.320 16 M HN 0.252 nan 8.290 nan 0.000 0.408 17 T N 0.091 114.681 114.554 0.060 0.000 2.614 17 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 17 T C 1.024 175.748 174.700 0.040 0.000 1.055 17 T CA 0.976 63.099 62.100 0.037 0.000 1.162 17 T CB -0.262 68.619 68.868 0.021 0.000 0.863 17 T HN 0.316 nan 8.240 nan 0.000 0.414 18 E N -0.372 119.864 120.200 0.061 0.000 2.242 18 E HA 0.246 4.596 4.350 -0.000 0.000 0.275 18 E C -0.010 176.688 176.600 0.164 0.000 1.002 18 E CA -0.644 55.791 56.400 0.058 0.000 0.841 18 E CB 1.065 30.795 29.700 0.050 0.000 1.109 18 E HN 0.363 nan 8.360 nan 0.000 0.394 19 F N 2.757 122.655 119.950 -0.087 0.000 2.511 19 F HA -0.382 4.145 4.527 -0.000 0.000 0.625 19 F C 0.390 176.012 175.800 -0.297 0.000 0.499 19 F CA 1.409 59.315 58.000 -0.156 0.000 1.029 19 F CB -1.139 37.812 39.000 -0.082 0.000 1.823 19 F HN 0.799 nan 8.300 nan 0.000 0.261 20 N N 0.023 118.753 118.700 0.049 0.000 3.137 20 N HA -0.245 4.495 4.740 -0.000 0.000 0.296 20 N C -0.266 175.129 175.510 -0.192 0.000 1.626 20 N CA 1.579 54.608 53.050 -0.034 0.000 2.020 20 N CB -0.188 38.280 38.487 -0.032 0.000 0.850 20 N HN 0.521 nan 8.380 nan 0.000 0.652 21 Y N 2.531 122.888 120.300 0.094 0.000 3.057 21 Y HA 0.408 4.958 4.550 -0.000 0.000 0.148 21 Y C 1.793 177.720 175.900 0.046 0.000 0.877 21 Y CA 0.070 58.214 58.100 0.074 0.000 1.833 21 Y CB -0.029 38.471 38.460 0.066 0.000 1.278 21 Y HN 0.656 nan 8.280 nan 0.000 0.357 22 N N -1.750 117.096 118.700 0.243 0.000 2.493 22 N HA -0.085 4.654 4.740 -0.000 0.000 0.313 22 N C -0.562 174.998 175.510 0.083 0.000 0.648 22 N CA 0.867 53.992 53.050 0.124 0.000 0.686 22 N CB -0.329 38.221 38.487 0.104 0.000 2.364 22 N HN 0.191 nan 8.380 nan 0.000 1.326 23 S N 1.597 117.340 115.700 0.071 0.000 2.457 23 S HA 0.401 4.871 4.470 -0.000 0.000 0.289 23 S C 1.585 176.194 174.600 0.016 0.000 1.163 23 S CA -0.055 58.163 58.200 0.031 0.000 1.078 23 S CB 1.221 64.430 63.200 0.015 0.000 0.987 23 S HN 0.354 nan 8.310 nan 0.000 0.482 24 V N 2.800 122.715 119.914 0.003 0.000 3.330 24 V HA 0.105 4.224 4.120 -0.000 0.000 0.273 24 V C 1.239 177.319 176.094 -0.023 0.000 1.179 24 V CA 1.156 63.444 62.300 -0.019 0.000 1.174 24 V CB -1.137 30.656 31.823 -0.049 0.000 0.794 24 V HN 0.812 nan 8.190 nan 0.000 0.527 25 M N 0.748 120.340 119.600 -0.013 0.000 2.560 25 M HA 0.364 4.844 4.480 -0.000 0.000 0.297 25 M C 0.921 177.205 176.300 -0.028 0.000 1.201 25 M CA 0.493 55.790 55.300 -0.005 0.000 0.973 25 M CB -0.354 32.246 32.600 0.001 0.000 1.401 25 M HN 0.538 nan 8.290 nan 0.000 0.497 26 Q N -0.056 119.706 119.800 -0.063 0.000 2.088 26 Q HA 0.343 4.683 4.340 -0.000 0.000 0.270 26 Q C -1.492 174.333 176.000 -0.292 0.000 0.854 26 Q CA -0.081 55.618 55.803 -0.173 0.000 1.104 26 Q CB 0.991 29.620 28.738 -0.182 0.000 1.251 26 Q HN 0.153 nan 8.270 nan 0.000 0.436 27 V N 3.118 122.963 119.914 -0.114 0.000 2.487 27 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 27 V C -2.118 174.001 176.094 0.041 0.000 1.028 27 V CA -1.804 60.466 62.300 -0.051 0.000 0.860 27 V CB 1.555 33.420 31.823 0.071 0.000 0.991 27 V HN 0.327 nan 8.190 nan 0.000 0.427 28 P HA 0.008 nan 4.420 nan 0.000 0.265 28 P C -0.585 176.796 177.300 0.135 0.000 1.167 28 P CA 0.461 63.583 63.100 0.037 0.000 0.760 28 P CB 0.875 32.574 31.700 -0.002 0.000 0.783 29 R N 1.005 121.551 120.500 0.076 0.000 3.236 29 R HA 0.749 5.088 4.340 -0.000 0.000 0.234 29 R C -0.789 175.475 176.300 -0.060 0.000 1.541 29 R CA -1.093 55.020 56.100 0.023 0.000 1.038 29 R CB 0.718 31.081 30.300 0.106 0.000 1.587 29 R HN 0.138 nan 8.270 nan 0.000 0.515 30 V N 1.597 121.452 119.914 -0.097 0.000 2.439 30 V HA 0.150 4.270 4.120 -0.000 0.000 0.277 30 V C 0.221 176.205 176.094 -0.183 0.000 1.008 30 V CA -0.346 61.823 62.300 -0.218 0.000 0.846 30 V CB 1.035 32.568 31.823 -0.484 0.000 1.031 30 V HN 0.703 nan 8.190 nan 0.000 0.441 31 E N 2.926 123.050 120.200 -0.128 0.000 2.001 31 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 31 E C 0.740 177.240 176.600 -0.166 0.000 1.002 31 E CA 1.136 57.478 56.400 -0.096 0.000 0.819 31 E CB 0.245 29.907 29.700 -0.063 0.000 0.769 31 E HN 0.658 nan 8.360 nan 0.000 0.454 32 K N -0.636 119.651 120.400 -0.189 0.000 2.536 32 K HA 0.240 4.560 4.320 -0.000 0.000 0.269 32 K C 0.337 176.799 176.600 -0.230 0.000 0.965 32 K CA -0.408 55.747 56.287 -0.220 0.000 0.860 32 K CB 1.042 33.454 32.500 -0.146 0.000 1.423 32 K HN 0.003 nan 8.250 nan 0.000 0.438 33 I N 0.755 121.184 120.570 -0.236 0.000 2.494 33 I HA -0.106 4.064 4.170 -0.000 0.000 0.250 33 I C -0.166 175.892 176.117 -0.098 0.000 1.112 33 I CA 0.721 61.916 61.300 -0.174 0.000 1.438 33 I CB -0.005 37.933 38.000 -0.103 0.000 1.111 33 I HN 0.872 nan 8.210 nan 0.000 0.431 34 T N 0.573 115.059 114.554 -0.112 0.000 0.541 34 T HA -0.158 4.192 4.350 -0.000 0.000 0.774 34 T C -0.016 174.628 174.700 -0.094 0.000 0.992 34 T CA 0.582 62.623 62.100 -0.099 0.000 4.077 34 T CB -0.254 68.568 68.868 -0.076 0.000 2.303 34 T HN 0.184 nan 8.240 nan 0.000 0.398 35 L N 0.849 122.010 121.223 -0.104 0.000 3.878 35 L HA 0.540 4.880 4.340 -0.000 0.000 0.207 35 L C 0.953 177.782 176.870 -0.069 0.000 1.209 35 L CA -0.427 54.350 54.840 -0.105 0.000 1.453 35 L CB -0.230 41.714 42.059 -0.193 0.000 1.818 35 L HN 0.986 nan 8.230 nan 0.000 0.806 36 N N -0.360 118.295 118.700 -0.076 0.000 5.131 36 N HA -0.170 4.570 4.740 -0.000 0.000 0.362 36 N C -0.549 174.946 175.510 -0.026 0.000 1.524 36 N CA 1.263 54.284 53.050 -0.048 0.000 2.717 36 N CB -0.226 38.238 38.487 -0.039 0.000 0.499 36 N HN 0.515 nan 8.380 nan 0.000 0.748 37 M N 0.838 120.428 119.600 -0.016 0.000 1.904 37 M HA 0.362 4.842 4.480 -0.000 0.000 0.203 37 M C 0.806 177.111 176.300 0.008 0.000 1.379 37 M CA 0.928 56.228 55.300 0.000 0.000 0.949 37 M CB 0.383 32.984 32.600 0.002 0.000 1.612 37 M HN 0.936 nan 8.290 nan 0.000 0.585 38 G N 0.202 109.006 108.800 0.006 0.000 2.343 38 G HA2 0.142 4.102 3.960 -0.000 0.000 0.465 38 G HA3 0.142 4.102 3.960 -0.000 0.000 0.465 38 G C -1.125 173.785 174.900 0.016 0.000 1.282 38 G CA -0.924 44.188 45.100 0.020 0.000 0.996 38 G HN 0.146 nan 8.290 nan 0.000 0.521 39 V N 1.022 120.953 119.914 0.027 0.000 2.999 39 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 39 V C 1.899 177.987 176.094 -0.010 0.000 1.084 39 V CA 1.168 63.466 62.300 -0.004 0.000 1.155 39 V CB 0.601 32.399 31.823 -0.042 0.000 0.975 39 V HN 1.646 nan 8.190 nan 0.000 0.490 40 G N 2.669 111.447 108.800 -0.037 0.000 3.142 40 G HA2 0.353 4.313 3.960 -0.000 0.000 0.178 40 G HA3 0.353 4.313 3.960 -0.000 0.000 0.178 40 G C -0.366 174.505 174.900 -0.049 0.000 1.941 40 G CA -0.194 44.885 45.100 -0.036 0.000 0.902 40 G HN 0.736 nan 8.290 nan 0.000 0.517 41 E N -0.549 119.605 120.200 -0.077 0.000 2.234 41 E HA 0.597 4.947 4.350 -0.000 0.000 0.266 41 E C 0.720 177.223 176.600 -0.162 0.000 0.877 41 E CA -0.204 56.138 56.400 -0.098 0.000 0.758 41 E CB 1.973 31.633 29.700 -0.066 0.000 1.170 41 E HN 0.360 nan 8.360 nan 0.000 0.415 42 A N 3.350 126.038 122.820 -0.219 0.000 1.909 42 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 42 A C 1.622 179.030 177.584 -0.293 0.000 1.223 42 A CA 1.927 53.770 52.037 -0.325 0.000 0.658 42 A CB -0.886 17.934 19.000 -0.301 0.000 0.831 42 A HN 0.714 nan 8.150 nan 0.000 0.462 43 I N -1.135 119.320 120.570 -0.191 0.000 2.186 43 I HA -0.145 4.025 4.170 -0.000 0.000 0.228 43 I C 2.946 178.992 176.117 -0.119 0.000 1.062 43 I CA 0.896 62.110 61.300 -0.144 0.000 1.347 43 I CB -0.860 37.083 38.000 -0.095 0.000 1.122 43 I HN 0.330 nan 8.210 nan 0.000 0.402 44 A N 0.869 123.636 122.820 -0.088 0.000 2.042 44 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 44 A C 0.796 178.337 177.584 -0.071 0.000 1.167 44 A CA 1.798 53.793 52.037 -0.068 0.000 0.649 44 A CB -1.610 17.360 19.000 -0.051 0.000 0.809 44 A HN 0.741 nan 8.150 nan 0.000 0.457 45 D N -2.098 118.250 120.400 -0.087 0.000 2.390 45 D HA 0.470 5.110 4.640 -0.000 0.000 0.249 45 D C 0.252 176.502 176.300 -0.082 0.000 1.144 45 D CA 0.277 54.230 54.000 -0.079 0.000 0.880 45 D CB 0.938 41.687 40.800 -0.086 0.000 1.182 45 D HN 0.350 nan 8.370 nan 0.000 0.451 46 K N 1.105 121.468 120.400 -0.061 0.000 2.914 46 K HA -0.042 4.278 4.320 -0.000 0.000 0.306 46 K C 1.035 177.611 176.600 -0.040 0.000 2.946 46 K CA -0.079 56.176 56.287 -0.054 0.000 1.551 46 K CB -0.451 32.016 32.500 -0.055 0.000 3.258 46 K HN 0.367 nan 8.250 nan 0.000 0.397 47 K N 2.366 122.744 120.400 -0.035 0.000 2.365 47 K HA 0.076 4.396 4.320 -0.000 0.000 0.199 47 K C 0.403 176.985 176.600 -0.029 0.000 1.045 47 K CA 0.813 57.083 56.287 -0.029 0.000 0.962 47 K CB -0.140 32.344 32.500 -0.026 0.000 0.759 47 K HN 0.097 nan 8.250 nan 0.000 0.469 48 L N 0.016 121.219 121.223 -0.033 0.000 2.298 48 L HA 0.237 4.577 4.340 -0.000 0.000 0.268 48 L C 0.751 177.600 176.870 -0.034 0.000 1.010 48 L CA -1.232 53.589 54.840 -0.031 0.000 0.812 48 L CB 0.803 42.843 42.059 -0.032 0.000 1.331 48 L HN -0.148 nan 8.230 nan 0.000 0.450 49 L N 0.238 121.443 121.223 -0.030 0.000 5.075 49 L HA -0.286 4.054 4.340 -0.000 0.000 0.446 49 L C 1.371 178.223 176.870 -0.029 0.000 1.069 49 L CA 1.821 56.643 54.840 -0.029 0.000 0.993 49 L CB -1.764 40.274 42.059 -0.035 0.000 1.846 49 L HN 1.104 nan 8.230 nan 0.000 0.798 50 D N -0.450 119.932 120.400 -0.030 0.000 2.324 50 D HA -0.069 4.570 4.640 -0.000 0.000 0.212 50 D C 1.299 177.583 176.300 -0.026 0.000 0.984 50 D CA 0.734 54.717 54.000 -0.028 0.000 0.885 50 D CB -0.554 40.229 40.800 -0.028 0.000 0.996 50 D HN 0.573 nan 8.370 nan 0.000 0.505 51 N N 2.193 120.879 118.700 -0.024 0.000 2.519 51 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 51 N C 1.686 177.183 175.510 -0.021 0.000 1.062 51 N CA 1.021 54.058 53.050 -0.022 0.000 0.910 51 N CB -0.599 37.876 38.487 -0.020 0.000 0.958 51 N HN 0.258 nan 8.380 nan 0.000 0.445 52 A N 0.267 123.075 122.820 -0.021 0.000 2.225 52 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 52 A C 2.240 179.810 177.584 -0.024 0.000 1.164 52 A CA 1.264 53.290 52.037 -0.017 0.000 0.710 52 A CB -0.466 18.525 19.000 -0.016 0.000 0.780 52 A HN 0.495 nan 8.150 nan 0.000 0.473 53 A N -0.945 121.857 122.820 -0.029 0.000 2.169 53 A HA 0.506 4.826 4.320 -0.000 0.000 0.210 53 A C 2.234 179.794 177.584 -0.040 0.000 1.168 53 A CA 1.074 53.087 52.037 -0.040 0.000 0.813 53 A CB -0.543 18.433 19.000 -0.040 0.000 0.861 53 A HN 0.848 nan 8.150 nan 0.000 0.481 54 A N 1.098 123.901 122.820 -0.029 0.000 1.917 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 54 A C 1.611 179.180 177.584 -0.025 0.000 1.182 54 A CA 1.943 53.965 52.037 -0.024 0.000 0.633 54 A CB -0.507 18.483 19.000 -0.016 0.000 0.819 54 A HN 0.486 nan 8.150 nan 0.000 0.448 55 D N -0.129 120.258 120.400 -0.021 0.000 2.178 55 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 55 D C 1.909 178.173 176.300 -0.060 0.000 0.974 55 D CA 0.832 54.823 54.000 -0.016 0.000 0.841 55 D CB -0.292 40.515 40.800 0.012 0.000 0.953 55 D HN 0.483 nan 8.370 nan 0.000 0.478 56 L N 0.813 121.985 121.223 -0.084 0.000 2.068 56 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 56 L C 2.627 179.413 176.870 -0.139 0.000 1.076 56 L CA 0.782 55.536 54.840 -0.143 0.000 0.753 56 L CB -0.392 41.586 42.059 -0.134 0.000 0.910 56 L HN -0.044 nan 8.230 nan 0.000 0.439 57 A N 0.249 123.013 122.820 -0.094 0.000 1.927 57 A HA -0.244 4.075 4.320 -0.000 0.000 0.220 57 A C 2.111 179.649 177.584 -0.077 0.000 1.185 57 A CA 2.129 54.119 52.037 -0.079 0.000 0.639 57 A CB -0.666 18.303 19.000 -0.052 0.000 0.820 57 A HN 0.422 nan 8.150 nan 0.000 0.451 58 A N -1.914 120.867 122.820 -0.064 0.000 2.415 58 A HA 0.525 4.845 4.320 -0.000 0.000 0.248 58 A C 1.444 178.994 177.584 -0.058 0.000 1.299 58 A CA 0.324 52.335 52.037 -0.044 0.000 0.899 58 A CB -0.132 18.861 19.000 -0.012 0.000 0.997 58 A HN 0.485 nan 8.150 nan 0.000 0.506 59 I N -0.890 119.597 120.570 -0.139 0.000 4.338 59 I HA 0.024 4.194 4.170 -0.000 0.000 0.315 59 I C 1.460 177.347 176.117 -0.384 0.000 1.262 59 I CA 1.702 62.866 61.300 -0.227 0.000 1.298 59 I CB 0.324 38.125 38.000 -0.333 0.000 1.257 59 I HN 0.313 nan 8.210 nan 0.000 0.444 60 S N -0.615 114.859 115.700 -0.377 0.000 2.523 60 S HA 0.337 4.807 4.470 -0.000 0.000 0.217 60 S C 1.606 176.080 174.600 -0.209 0.000 0.996 60 S CA 0.463 58.405 58.200 -0.430 0.000 0.921 60 S CB 0.969 63.904 63.200 -0.443 0.000 0.829 60 S HN 0.539 nan 8.310 nan 0.000 0.495 61 G N 1.291 110.008 108.800 -0.140 0.000 2.396 61 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.242 61 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.242 61 G C 0.345 175.201 174.900 -0.073 0.000 1.069 61 G CA 0.613 45.668 45.100 -0.075 0.000 0.633 61 G HN 0.567 nan 8.290 nan 0.000 0.517 62 Q N -0.009 119.733 119.800 -0.097 0.000 2.319 62 Q HA 0.586 4.926 4.340 -0.000 0.000 0.173 62 Q C 0.366 176.320 176.000 -0.077 0.000 1.112 62 Q CA 0.326 56.081 55.803 -0.081 0.000 1.144 62 Q CB 0.213 28.895 28.738 -0.094 0.000 1.765 62 Q HN 0.274 nan 8.270 nan 0.000 0.594 63 K N 0.746 121.104 120.400 -0.069 0.000 2.376 63 K HA 0.400 4.720 4.320 -0.000 0.000 0.257 63 K C -2.700 173.860 176.600 -0.068 0.000 0.939 63 K CA -2.013 54.237 56.287 -0.060 0.000 0.809 63 K CB 1.271 33.744 32.500 -0.045 0.000 1.121 63 K HN 0.102 nan 8.250 nan 0.000 0.425 64 P HA 0.008 nan 4.420 nan 0.000 0.273 64 P C -0.060 177.208 177.300 -0.054 0.000 1.258 64 P CA -0.470 62.588 63.100 -0.069 0.000 0.802 64 P CB 0.430 32.091 31.700 -0.064 0.000 1.040 65 L N 0.482 121.675 121.223 -0.050 0.000 2.425 65 L HA 0.293 4.633 4.340 -0.000 0.000 0.215 65 L C 1.211 178.062 176.870 -0.031 0.000 1.065 65 L CA 1.013 55.829 54.840 -0.039 0.000 0.842 65 L CB -0.371 41.665 42.059 -0.039 0.000 1.033 65 L HN 0.402 nan 8.230 nan 0.000 0.474 66 I N -0.830 119.721 120.570 -0.032 0.000 5.489 66 I HA -0.430 3.740 4.170 -0.000 0.000 0.165 66 I C 0.847 176.955 176.117 -0.014 0.000 1.813 66 I CA 0.367 61.653 61.300 -0.023 0.000 2.013 66 I CB -2.641 35.347 38.000 -0.020 0.000 3.348 66 I HN 0.659 nan 8.210 nan 0.000 0.172 67 T N -0.124 114.420 114.554 -0.016 0.000 0.543 67 T HA -0.329 4.021 4.350 -0.000 0.000 0.774 67 T C 0.021 174.720 174.700 -0.001 0.000 0.992 67 T CA 1.969 64.064 62.100 -0.010 0.000 4.076 67 T CB -0.377 68.487 68.868 -0.006 0.000 2.302 67 T HN 0.981 nan 8.240 nan 0.000 0.398 68 K N 0.057 120.460 120.400 0.005 0.000 1.928 68 K HA 0.784 5.104 4.320 -0.000 0.000 0.251 68 K C -1.092 175.518 176.600 0.016 0.000 0.713 68 K CA -0.845 55.449 56.287 0.011 0.000 0.547 68 K CB 0.991 33.490 32.500 -0.001 0.000 1.755 68 K HN 1.744 nan 8.250 nan 0.000 0.536 69 A N 0.202 123.022 122.820 0.001 0.000 2.449 69 A HA 0.620 4.939 4.320 -0.000 0.000 0.302 69 A C -0.440 177.126 177.584 -0.029 0.000 1.048 69 A CA -0.825 51.207 52.037 -0.009 0.000 0.708 69 A CB 1.753 20.738 19.000 -0.026 0.000 1.274 69 A HN 0.709 nan 8.150 nan 0.000 0.410 70 R N 0.598 121.088 120.500 -0.018 0.000 2.435 70 R HA 0.194 4.534 4.340 -0.000 0.000 0.221 70 R C 0.419 176.706 176.300 -0.021 0.000 0.885 70 R CA -0.315 55.773 56.100 -0.020 0.000 1.018 70 R CB 0.426 30.722 30.300 -0.007 0.000 1.259 70 R HN 0.486 nan 8.270 nan 0.000 0.597 71 K N 2.692 123.085 120.400 -0.011 0.000 2.316 71 K HA 0.171 4.491 4.320 -0.000 0.000 0.289 71 K C -0.796 175.786 176.600 -0.030 0.000 1.070 71 K CA 0.285 56.570 56.287 -0.002 0.000 0.928 71 K CB 1.394 33.917 32.500 0.038 0.000 1.039 71 K HN -0.089 nan 8.250 nan 0.000 0.480 72 S N 2.953 118.637 115.700 -0.027 0.000 2.617 72 S HA 0.299 4.769 4.470 -0.000 0.000 0.283 72 S C 1.264 175.851 174.600 -0.021 0.000 1.189 72 S CA -0.195 57.981 58.200 -0.041 0.000 1.036 72 S CB 0.738 63.914 63.200 -0.040 0.000 1.014 72 S HN 0.517 nan 8.310 nan 0.000 0.522 73 V N 2.239 122.136 119.914 -0.028 0.000 0.643 73 V HA -0.382 3.738 4.120 -0.000 0.000 0.092 73 V C 1.142 177.243 176.094 0.011 0.000 1.401 73 V CA 2.170 64.464 62.300 -0.010 0.000 3.251 73 V CB -2.163 29.655 31.823 -0.009 0.000 0.503 73 V HN 1.216 nan 8.190 nan 0.000 0.504 74 A N 1.167 123.997 122.820 0.017 0.000 2.302 74 A HA 0.606 4.926 4.320 -0.000 0.000 0.295 74 A C 0.749 178.364 177.584 0.052 0.000 1.235 74 A CA 0.791 52.847 52.037 0.031 0.000 0.876 74 A CB -0.154 18.859 19.000 0.022 0.000 1.133 74 A HN 2.618 nan 8.150 nan 0.000 0.533 75 G N 1.366 110.210 108.800 0.073 0.000 3.190 75 G HA2 0.165 4.125 3.960 -0.000 0.000 0.686 75 G HA3 0.165 4.125 3.960 -0.000 0.000 0.686 75 G C 0.023 175.061 174.900 0.230 0.000 1.033 75 G CA -0.075 45.095 45.100 0.118 0.000 0.797 75 G HN 2.180 nan 8.290 nan 0.000 0.567 76 F N 0.698 120.659 119.950 0.018 0.000 2.699 76 F HA -0.299 4.228 4.527 -0.000 0.000 0.343 76 F C 1.105 176.929 175.800 0.039 0.000 0.633 76 F CA 1.442 59.455 58.000 0.023 0.000 1.365 76 F CB -0.558 38.455 39.000 0.021 0.000 1.795 76 F HN 1.780 nan 8.300 nan 0.000 0.304 77 K N 1.920 122.366 120.400 0.076 0.000 4.856 77 K HA -0.130 4.190 4.320 -0.000 0.000 0.306 77 K C -1.368 175.221 176.600 -0.019 0.000 0.895 77 K CA 1.516 57.807 56.287 0.006 0.000 0.963 77 K CB -1.348 31.150 32.500 -0.003 0.000 1.737 77 K HN 0.508 nan 8.250 nan 0.000 0.424 78 I N 1.433 122.026 120.570 0.038 0.000 2.710 78 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 78 I C 0.231 176.312 176.117 -0.060 0.000 1.318 78 I CA -0.833 60.525 61.300 0.095 0.000 1.045 78 I CB 2.389 40.409 38.000 0.034 0.000 1.307 78 I HN 0.175 nan 8.210 nan 0.000 0.424 79 R N 3.644 123.967 120.500 -0.296 0.000 2.903 79 R HA 0.215 4.555 4.340 -0.000 0.000 0.363 79 R C -0.457 175.656 176.300 -0.311 0.000 1.161 79 R CA -0.374 55.565 56.100 -0.269 0.000 1.109 79 R CB 0.581 30.745 30.300 -0.225 0.000 1.399 79 R HN 0.645 nan 8.270 nan 0.000 0.587 80 Q N 0.177 119.829 119.800 -0.247 0.000 2.436 80 Q HA -0.196 4.144 4.340 -0.000 0.000 0.362 80 Q C -0.127 175.734 176.000 -0.231 0.000 1.423 80 Q CA 1.379 57.073 55.803 -0.182 0.000 1.014 80 Q CB -1.220 27.450 28.738 -0.113 0.000 1.177 80 Q HN 0.864 nan 8.270 nan 0.000 0.324 81 G N 1.669 110.309 108.800 -0.265 0.000 4.106 81 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.220 81 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.220 81 G C -0.417 174.411 174.900 -0.119 0.000 0.853 81 G CA -0.234 44.741 45.100 -0.208 0.000 0.920 81 G HN 0.366 nan 8.290 nan 0.000 0.715 82 Y N 1.580 121.858 120.300 -0.037 0.000 2.301 82 Y HA 0.340 4.890 4.550 -0.000 0.000 0.325 82 Y C -0.636 175.241 175.900 -0.038 0.000 1.203 82 Y CA -2.034 56.040 58.100 -0.043 0.000 1.255 82 Y CB 1.682 40.106 38.460 -0.061 0.000 1.232 82 Y HN 0.010 nan 8.280 nan 0.000 0.501 83 P HA -0.126 nan 4.420 nan 0.000 0.201 83 P C -0.058 177.262 177.300 0.034 0.000 1.038 83 P CA 0.532 63.665 63.100 0.056 0.000 0.756 83 P CB 0.194 31.910 31.700 0.027 0.000 0.626 84 I N -2.992 117.580 120.570 0.003 0.000 6.399 84 I HA -0.126 4.044 4.170 -0.000 0.000 0.126 84 I C 0.016 176.131 176.117 -0.003 0.000 1.513 84 I CA 0.837 62.130 61.300 -0.011 0.000 2.479 84 I CB -2.422 35.562 38.000 -0.027 0.000 2.875 84 I HN 0.458 nan 8.210 nan 0.000 0.285 85 G N 1.968 110.763 108.800 -0.008 0.000 2.721 85 G HA2 0.765 4.725 3.960 -0.000 0.000 0.296 85 G HA3 0.765 4.725 3.960 -0.000 0.000 0.296 85 G C -0.076 174.811 174.900 -0.022 0.000 1.383 85 G CA -0.127 44.967 45.100 -0.010 0.000 0.788 85 G HN 0.644 nan 8.290 nan 0.000 0.500 86 C N -1.839 117.444 119.300 -0.028 0.000 3.095 86 C HA 0.571 5.031 4.460 -0.000 0.000 0.350 86 C C 1.348 176.305 174.990 -0.055 0.000 2.039 86 C CA 0.851 59.843 59.018 -0.044 0.000 1.926 86 C CB 0.114 27.827 27.740 -0.045 0.000 1.978 86 C HN 1.132 nan 8.230 nan 0.000 0.639 87 K N 0.680 121.047 120.400 -0.053 0.000 6.395 87 K HA -0.349 3.971 4.320 -0.000 0.000 0.314 87 K C -0.119 176.429 176.600 -0.088 0.000 0.630 87 K CA 2.621 58.871 56.287 -0.061 0.000 1.058 87 K CB -1.698 30.771 32.500 -0.051 0.000 0.792 87 K HN 1.070 nan 8.250 nan 0.000 0.909 88 V N -0.003 119.856 119.914 -0.091 0.000 3.585 88 V HA -0.208 3.912 4.120 -0.000 0.000 0.489 88 V C -0.002 176.014 176.094 -0.131 0.000 0.682 88 V CA 1.414 63.643 62.300 -0.118 0.000 2.013 88 V CB -1.900 29.831 31.823 -0.154 0.000 2.442 88 V HN 0.837 nan 8.190 nan 0.000 0.504 89 T N 3.914 118.398 114.554 -0.117 0.000 2.908 89 T HA 0.957 5.307 4.350 -0.000 0.000 0.290 89 T C -0.932 173.692 174.700 -0.126 0.000 1.034 89 T CA -1.051 60.978 62.100 -0.119 0.000 1.010 89 T CB 2.293 71.106 68.868 -0.092 0.000 1.068 89 T HN 1.335 nan 8.240 nan 0.000 0.481 90 L N 1.437 122.575 121.223 -0.142 0.000 2.541 90 L HA 0.585 4.925 4.340 -0.000 0.000 0.266 90 L C 0.386 177.153 176.870 -0.172 0.000 0.966 90 L CA -0.950 53.804 54.840 -0.143 0.000 0.871 90 L CB 1.521 43.489 42.059 -0.153 0.000 1.232 90 L HN 0.909 nan 8.230 nan 0.000 0.408 91 R N 0.530 120.949 120.500 -0.135 0.000 2.690 91 R HA 0.716 5.056 4.340 -0.000 0.000 0.419 91 R C -0.033 176.221 176.300 -0.077 0.000 1.090 91 R CA -0.089 55.929 56.100 -0.136 0.000 1.064 91 R CB 0.931 31.177 30.300 -0.090 0.000 1.391 91 R HN 0.741 nan 8.270 nan 0.000 0.586 92 G N 0.852 109.609 108.800 -0.072 0.000 3.243 92 G HA2 0.097 4.057 3.960 -0.000 0.000 0.248 92 G HA3 0.097 4.057 3.960 -0.000 0.000 0.248 92 G C 0.420 175.397 174.900 0.128 0.000 1.267 92 G CA -0.367 44.751 45.100 0.028 0.000 0.906 92 G HN 0.094 nan 8.290 nan 0.000 0.592 93 E N 0.083 120.386 120.200 0.172 0.000 2.118 93 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 93 E C 2.046 178.832 176.600 0.310 0.000 0.992 93 E CA 1.145 57.715 56.400 0.284 0.000 0.804 93 E CB -0.162 29.617 29.700 0.131 0.000 0.741 93 E HN 0.482 nan 8.360 nan 0.000 0.458 94 R N 0.830 121.411 120.500 0.135 0.000 2.148 94 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 94 R C 2.813 179.152 176.300 0.066 0.000 1.088 94 R CA 1.394 57.553 56.100 0.098 0.000 0.985 94 R CB -0.468 29.856 30.300 0.040 0.000 0.880 94 R HN 0.422 nan 8.270 nan 0.000 0.451 95 M N -1.577 117.970 119.600 -0.088 0.000 2.358 95 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 95 M C 0.828 176.978 176.300 -0.250 0.000 1.064 95 M CA 1.502 56.665 55.300 -0.228 0.000 1.093 95 M CB -0.310 31.975 32.600 -0.524 0.000 1.401 95 M HN 0.083 nan 8.290 nan 0.000 0.440 96 W N 1.142 122.469 121.300 0.045 0.000 2.494 96 W HA 0.091 4.751 4.660 -0.000 0.000 0.286 96 W C 2.355 178.925 176.519 0.084 0.000 1.218 96 W CA 0.792 58.182 57.345 0.074 0.000 1.313 96 W CB -0.321 29.148 29.460 0.015 0.000 1.105 96 W HN 0.317 nan 8.180 nan 0.000 0.561 97 E N -0.122 120.247 120.200 0.282 0.000 2.472 97 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 97 E C 1.263 177.984 176.600 0.202 0.000 1.046 97 E CA 0.834 57.352 56.400 0.196 0.000 0.871 97 E CB -0.164 29.631 29.700 0.159 0.000 0.806 97 E HN 0.368 nan 8.360 nan 0.000 0.533 98 F N -1.034 118.956 119.950 0.068 0.000 2.778 98 F HA 0.137 4.664 4.527 -0.000 0.000 0.314 98 F C 1.198 177.071 175.800 0.122 0.000 1.073 98 F CA -0.409 57.619 58.000 0.046 0.000 1.218 98 F CB -0.107 38.872 39.000 -0.034 0.000 1.037 98 F HN -0.062 nan 8.300 nan 0.000 0.594 99 F N 2.228 121.980 119.950 -0.330 0.000 2.234 99 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 99 F C 1.895 177.528 175.800 -0.278 0.000 1.087 99 F CA 1.780 59.545 58.000 -0.391 0.000 1.340 99 F CB -0.487 38.334 39.000 -0.299 0.000 1.031 99 F HN 0.117 nan 8.300 nan 0.000 0.500 100 E N 0.317 120.431 120.200 -0.144 0.000 2.008 100 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 100 E C 1.955 178.442 176.600 -0.189 0.000 0.986 100 E CA 1.198 57.493 56.400 -0.175 0.000 0.807 100 E CB -0.520 29.149 29.700 -0.052 0.000 0.766 100 E HN 0.373 nan 8.360 nan 0.000 0.450 101 R N 1.175 121.598 120.500 -0.129 0.000 2.421 101 R HA -0.088 4.252 4.340 -0.000 0.000 0.208 101 R C 1.531 177.767 176.300 -0.107 0.000 1.103 101 R CA 0.621 56.685 56.100 -0.060 0.000 1.065 101 R CB -0.253 30.094 30.300 0.078 0.000 0.839 101 R HN 0.187 nan 8.270 nan 0.000 0.480 102 L N 0.706 121.754 121.223 -0.292 0.000 2.639 102 L HA 0.146 4.486 4.340 -0.000 0.000 0.183 102 L C 2.099 178.882 176.870 -0.144 0.000 1.308 102 L CA 0.621 55.326 54.840 -0.224 0.000 0.875 102 L CB -0.404 41.397 42.059 -0.429 0.000 1.189 102 L HN 0.103 nan 8.230 nan 0.000 0.523 103 I N -1.154 119.280 120.570 -0.228 0.000 2.087 103 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 103 I C 1.937 177.990 176.117 -0.108 0.000 1.054 103 I CA 2.325 63.533 61.300 -0.152 0.000 1.311 103 I CB -1.929 35.901 38.000 -0.282 0.000 1.024 103 I HN 0.340 nan 8.210 nan 0.000 0.402 104 T N 2.148 116.611 114.554 -0.153 0.000 2.536 104 T HA 0.120 4.470 4.350 -0.000 0.000 0.236 104 T C 0.932 175.572 174.700 -0.101 0.000 1.227 104 T CA 1.104 63.132 62.100 -0.121 0.000 1.505 104 T CB -0.549 68.249 68.868 -0.117 0.000 0.969 104 T HN 0.215 nan 8.240 nan 0.000 0.390 105 I N 1.674 122.192 120.570 -0.087 0.000 2.683 105 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 105 I C 1.221 177.277 176.117 -0.103 0.000 1.175 105 I CA -0.024 61.228 61.300 -0.080 0.000 1.429 105 I CB 0.123 38.100 38.000 -0.038 0.000 1.371 105 I HN 0.635 nan 8.210 nan 0.000 0.569 106 A N 4.368 127.092 122.820 -0.161 0.000 2.790 106 A HA -0.180 4.140 4.320 -0.000 0.000 0.277 106 A C 1.415 178.837 177.584 -0.269 0.000 1.435 106 A CA 1.063 52.950 52.037 -0.250 0.000 0.877 106 A CB -1.893 16.924 19.000 -0.304 0.000 1.007 106 A HN 0.658 nan 8.150 nan 0.000 0.613 107 V N 0.174 119.979 119.914 -0.182 0.000 2.871 107 V HA 0.048 4.168 4.120 -0.000 0.000 0.256 107 V C -1.303 174.663 176.094 -0.213 0.000 1.082 107 V CA 1.887 64.146 62.300 -0.067 0.000 1.105 107 V CB -0.015 31.844 31.823 0.059 0.000 0.713 107 V HN 0.754 nan 8.190 nan 0.000 0.473 108 P HA 0.497 nan 4.420 nan 0.000 0.308 108 P C -0.570 176.354 177.300 -0.627 0.000 1.416 108 P CA -0.479 61.844 63.100 -1.294 0.000 1.059 108 P CB 3.072 33.725 31.700 -1.744 0.000 1.289 109 R N 1.503 121.731 120.500 -0.454 0.000 2.149 109 R HA 0.319 4.659 4.340 -0.000 0.000 0.071 109 R C -0.237 175.985 176.300 -0.132 0.000 0.837 109 R CA 0.552 56.503 56.100 -0.249 0.000 2.893 109 R CB -0.420 29.744 30.300 -0.226 0.000 1.270 109 R HN 0.380 nan 8.270 nan 0.000 0.526 110 I N 1.857 122.394 120.570 -0.056 0.000 2.676 110 I HA 0.465 4.635 4.170 -0.000 0.000 0.309 110 I C 0.219 176.367 176.117 0.051 0.000 0.990 110 I CA -1.405 59.898 61.300 0.006 0.000 1.168 110 I CB 1.171 39.191 38.000 0.034 0.000 1.343 110 I HN -0.039 nan 8.210 nan 0.000 0.482 111 R N 2.622 123.143 120.500 0.035 0.000 2.583 111 R HA -0.058 4.282 4.340 -0.000 0.000 0.274 111 R C -0.761 175.582 176.300 0.072 0.000 0.998 111 R CA 0.561 56.688 56.100 0.045 0.000 1.081 111 R CB -0.349 29.968 30.300 0.028 0.000 0.940 111 R HN 0.648 nan 8.270 nan 0.000 0.413 112 D N 1.768 122.218 120.400 0.083 0.000 3.729 112 D HA -0.246 4.394 4.640 -0.000 0.000 0.242 112 D C -1.692 174.683 176.300 0.126 0.000 1.091 112 D CA 1.008 55.056 54.000 0.080 0.000 1.096 112 D CB -0.747 40.078 40.800 0.042 0.000 0.901 112 D HN 0.353 nan 8.370 nan 0.000 0.416 113 F N 2.164 122.112 119.950 -0.003 0.000 2.540 113 F HA 0.738 5.265 4.527 -0.000 0.000 0.317 113 F C 0.300 176.103 175.800 0.004 0.000 1.104 113 F CA -0.922 57.077 58.000 -0.002 0.000 0.913 113 F CB 1.700 40.698 39.000 -0.003 0.000 1.170 113 F HN 0.071 nan 8.300 nan 0.000 0.450 114 R N 3.500 123.785 120.500 -0.359 0.000 2.413 114 R HA 0.440 4.780 4.340 -0.000 0.000 0.245 114 R C -0.218 175.931 176.300 -0.252 0.000 0.978 114 R CA 0.439 56.432 56.100 -0.178 0.000 1.112 114 R CB 0.359 30.614 30.300 -0.076 0.000 1.342 114 R HN 1.271 nan 8.270 nan 0.000 0.704 115 G N -0.084 108.433 108.800 -0.472 0.000 2.545 115 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 115 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 115 G C -0.685 173.973 174.900 -0.403 0.000 1.314 115 G CA -0.237 44.664 45.100 -0.331 0.000 0.906 115 G HN 0.119 nan 8.290 nan 0.000 0.563 116 L N -1.582 119.470 121.223 -0.285 0.000 3.266 116 L HA 0.755 5.095 4.340 -0.000 0.000 0.226 116 L C 0.562 177.308 176.870 -0.207 0.000 1.816 116 L CA -0.087 54.582 54.840 -0.284 0.000 1.794 116 L CB 0.948 42.793 42.059 -0.357 0.000 1.852 116 L HN 0.856 nan 8.230 nan 0.000 0.539 117 S N -0.902 114.662 115.700 -0.226 0.000 2.549 117 S HA 0.633 5.103 4.470 -0.000 0.000 0.297 117 S C 0.377 174.951 174.600 -0.044 0.000 1.115 117 S CA 0.135 58.274 58.200 -0.101 0.000 1.059 117 S CB 1.846 65.004 63.200 -0.070 0.000 1.046 117 S HN 0.538 nan 8.310 nan 0.000 0.506 118 A N 3.731 126.641 122.820 0.149 0.000 2.081 118 A HA 0.270 4.590 4.320 -0.000 0.000 0.214 118 A C 1.340 179.223 177.584 0.498 0.000 1.158 118 A CA 0.640 52.909 52.037 0.385 0.000 0.724 118 A CB -0.140 19.038 19.000 0.296 0.000 0.826 118 A HN 0.780 nan 8.150 nan 0.000 0.463 119 K N -0.235 120.352 120.400 0.312 0.000 2.440 119 K HA 0.188 4.508 4.320 -0.000 0.000 0.206 119 K C 0.891 177.617 176.600 0.210 0.000 1.025 119 K CA 0.223 56.717 56.287 0.345 0.000 1.135 119 K CB 0.536 33.157 32.500 0.202 0.000 0.856 119 K HN 0.178 nan 8.250 nan 0.000 0.502 120 S N 0.992 116.667 115.700 -0.043 0.000 3.009 120 S HA 0.094 4.564 4.470 -0.000 0.000 0.243 120 S C -0.544 173.779 174.600 -0.462 0.000 1.012 120 S CA -0.131 57.890 58.200 -0.299 0.000 1.113 120 S CB -0.382 62.546 63.200 -0.454 0.000 0.827 120 S HN 0.126 nan 8.310 nan 0.000 0.495 121 F N 1.709 121.708 119.950 0.082 0.000 2.415 121 F HA 0.285 4.812 4.527 -0.000 0.000 0.348 121 F C 1.116 176.938 175.800 0.036 0.000 1.119 121 F CA -1.549 56.504 58.000 0.089 0.000 1.069 121 F CB 0.951 40.052 39.000 0.168 0.000 1.124 121 F HN 0.129 nan 8.300 nan 0.000 0.472 122 D N 0.627 121.120 120.400 0.155 0.000 2.397 122 D HA -0.059 4.581 4.640 -0.000 0.000 0.219 122 D C 1.701 178.061 176.300 0.099 0.000 0.975 122 D CA 1.390 55.442 54.000 0.086 0.000 0.940 122 D CB -0.171 40.658 40.800 0.049 0.000 0.884 122 D HN 0.822 nan 8.370 nan 0.000 0.505 123 G N 0.408 109.294 108.800 0.143 0.000 2.424 123 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.207 123 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.207 123 G C 1.183 176.134 174.900 0.084 0.000 1.061 123 G CA 0.075 45.238 45.100 0.104 0.000 0.657 123 G HN 0.451 nan 8.290 nan 0.000 0.508 124 R N 1.086 121.633 120.500 0.078 0.000 2.334 124 R HA 0.474 4.814 4.340 -0.000 0.000 0.216 124 R C 1.660 177.993 176.300 0.056 0.000 0.905 124 R CA 1.391 57.526 56.100 0.058 0.000 1.064 124 R CB -0.032 30.295 30.300 0.045 0.000 1.046 124 R HN 1.367 nan 8.270 nan 0.000 0.508 125 G N -0.381 108.467 108.800 0.080 0.000 2.273 125 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.162 125 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.162 125 G C -0.884 174.108 174.900 0.155 0.000 1.006 125 G CA -0.442 44.695 45.100 0.062 0.000 0.704 125 G HN 0.359 nan 8.290 nan 0.000 0.487 126 N N -0.215 118.617 118.700 0.220 0.000 2.489 126 N HA 0.670 5.410 4.740 -0.000 0.000 0.284 126 N C -0.820 174.966 175.510 0.459 0.000 1.158 126 N CA -0.590 52.617 53.050 0.261 0.000 0.965 126 N CB 1.265 39.827 38.487 0.125 0.000 1.195 126 N HN 0.276 nan 8.380 nan 0.000 0.506 127 Y N -0.088 120.336 120.300 0.208 0.000 2.509 127 Y HA 0.709 5.259 4.550 -0.000 0.000 0.341 127 Y C -0.856 174.987 175.900 -0.095 0.000 1.038 127 Y CA -0.630 57.449 58.100 -0.034 0.000 1.089 127 Y CB 1.433 39.859 38.460 -0.058 0.000 1.241 127 Y HN 0.721 nan 8.280 nan 0.000 0.468 128 S N 5.568 120.641 115.700 -1.045 0.000 2.583 128 S HA 0.581 5.051 4.470 -0.000 0.000 0.294 128 S C -1.401 172.731 174.600 -0.780 0.000 1.121 128 S CA -0.958 56.851 58.200 -0.652 0.000 0.910 128 S CB 0.880 63.898 63.200 -0.303 0.000 1.102 128 S HN 0.906 nan 8.310 nan 0.000 0.451 129 M N 2.654 121.970 119.600 -0.473 0.000 2.296 129 M HA 0.487 4.967 4.480 -0.000 0.000 0.268 129 M C -0.083 176.153 176.300 -0.108 0.000 1.048 129 M CA -0.097 55.018 55.300 -0.309 0.000 0.966 129 M CB 1.741 34.147 32.600 -0.325 0.000 1.912 129 M HN 1.178 nan 8.290 nan 0.000 0.484 130 G N 2.469 111.223 108.800 -0.075 0.000 2.554 130 G HA2 0.454 4.414 3.960 -0.000 0.000 0.238 130 G HA3 0.454 4.414 3.960 -0.000 0.000 0.238 130 G C -0.985 173.932 174.900 0.029 0.000 1.259 130 G CA -0.296 44.797 45.100 -0.012 0.000 0.843 130 G HN 0.528 nan 8.290 nan 0.000 0.582 131 V N 3.594 123.555 119.914 0.078 0.000 2.409 131 V HA 0.317 4.437 4.120 -0.000 0.000 0.290 131 V C 0.850 177.006 176.094 0.105 0.000 1.017 131 V CA -0.885 61.484 62.300 0.115 0.000 0.841 131 V CB 1.195 33.139 31.823 0.202 0.000 1.003 131 V HN 0.846 nan 8.190 nan 0.000 0.426 132 R N 2.146 122.691 120.500 0.076 0.000 0.595 132 R HA 0.178 4.518 4.340 -0.000 0.000 0.044 132 R C 1.064 177.410 176.300 0.078 0.000 0.435 132 R CA 0.402 56.542 56.100 0.066 0.000 2.175 132 R CB 0.248 30.576 30.300 0.048 0.000 0.479 132 R HN 0.708 nan 8.270 nan 0.000 0.808 133 E N 0.763 121.000 120.200 0.062 0.000 4.145 133 E HA 0.101 4.451 4.350 -0.000 0.000 0.483 133 E C -0.242 176.390 176.600 0.054 0.000 0.739 133 E CA -0.221 56.221 56.400 0.069 0.000 2.968 133 E CB 0.124 29.863 29.700 0.064 0.000 2.129 133 E HN 0.201 nan 8.360 nan 0.000 0.614 134 Q N -0.429 119.413 119.800 0.070 0.000 3.243 134 Q HA -0.208 4.131 4.340 -0.000 0.000 0.024 134 Q C 0.874 176.914 176.000 0.066 0.000 1.715 134 Q CA 0.886 56.729 55.803 0.066 0.000 0.237 134 Q CB -1.055 27.673 28.738 -0.016 0.000 0.590 134 Q HN 0.785 nan 8.270 nan 0.000 0.322 135 I N 1.052 121.690 120.570 0.113 0.000 2.099 135 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 135 I C 1.992 178.102 176.117 -0.012 0.000 1.066 135 I CA 2.214 63.594 61.300 0.133 0.000 1.324 135 I CB -0.050 38.049 38.000 0.165 0.000 1.037 135 I HN 0.867 nan 8.210 nan 0.000 0.401 136 I N -1.647 118.834 120.570 -0.149 0.000 4.519 136 I HA -0.417 3.752 4.170 -0.000 0.000 0.056 136 I C -0.111 175.783 176.117 -0.373 0.000 0.610 136 I CA 1.480 62.541 61.300 -0.399 0.000 0.951 136 I CB -1.115 36.436 38.000 -0.749 0.000 0.858 136 I HN 0.187 nan 8.210 nan 0.000 0.164 137 F N 3.781 123.769 119.950 0.063 0.000 2.464 137 F HA 0.315 4.841 4.527 -0.000 0.000 0.353 137 F C -2.033 173.803 175.800 0.060 0.000 1.191 137 F CA -2.249 55.799 58.000 0.080 0.000 1.147 137 F CB -0.596 38.479 39.000 0.125 0.000 1.294 137 F HN -0.118 nan 8.300 nan 0.000 0.583 138 P HA -0.058 nan 4.420 nan 0.000 0.247 138 P C -0.073 177.300 177.300 0.121 0.000 1.147 138 P CA 0.871 64.034 63.100 0.105 0.000 0.964 138 P CB 0.412 32.148 31.700 0.061 0.000 0.944 139 E N 1.951 122.225 120.200 0.123 0.000 3.935 139 E HA 0.122 4.472 4.350 -0.000 0.000 0.244 139 E C 0.635 177.287 176.600 0.087 0.000 1.295 139 E CA -0.079 56.380 56.400 0.098 0.000 1.728 139 E CB -0.496 29.264 29.700 0.100 0.000 1.750 139 E HN 0.127 nan 8.360 nan 0.000 0.721 140 I N 4.733 125.364 120.570 0.102 0.000 2.826 140 I HA -0.100 4.070 4.170 -0.000 0.000 0.295 140 I C 0.950 177.134 176.117 0.112 0.000 1.213 140 I CA 0.537 61.893 61.300 0.095 0.000 1.436 140 I CB 0.074 38.139 38.000 0.109 0.000 1.348 140 I HN 0.018 nan 8.210 nan 0.000 0.570 141 D N 4.424 124.877 120.400 0.089 0.000 2.378 141 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 141 D C 1.089 177.501 176.300 0.186 0.000 0.980 141 D CA 0.801 54.862 54.000 0.101 0.000 0.907 141 D CB -0.236 40.602 40.800 0.062 0.000 0.899 141 D HN 0.677 nan 8.370 nan 0.000 0.527 142 Y N -0.182 120.127 120.300 0.016 0.000 4.936 142 Y HA -0.357 4.193 4.550 -0.000 0.000 0.260 142 Y C 0.885 176.790 175.900 0.009 0.000 0.928 142 Y CA 1.361 59.468 58.100 0.012 0.000 1.869 142 Y CB -1.247 37.217 38.460 0.007 0.000 1.344 142 Y HN 0.266 nan 8.280 nan 0.000 0.521 143 D N -0.447 119.916 120.400 -0.062 0.000 2.454 143 D HA 0.039 4.679 4.640 -0.000 0.000 0.219 143 D C 1.766 178.014 176.300 -0.087 0.000 1.081 143 D CA 0.864 54.804 54.000 -0.100 0.000 0.867 143 D CB -0.016 40.776 40.800 -0.013 0.000 1.054 143 D HN 0.332 nan 8.370 nan 0.000 0.500 144 K N 1.829 122.199 120.400 -0.049 0.000 1.984 144 K HA -0.034 4.286 4.320 -0.000 0.000 0.209 144 K C 1.281 177.851 176.600 -0.049 0.000 1.046 144 K CA 1.403 57.670 56.287 -0.033 0.000 0.934 144 K CB -0.649 31.849 32.500 -0.004 0.000 0.717 144 K HN 0.163 nan 8.250 nan 0.000 0.438 145 V N -0.430 119.450 119.914 -0.056 0.000 3.170 145 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 145 V C -0.956 175.082 176.094 -0.094 0.000 1.071 145 V CA -0.662 61.606 62.300 -0.054 0.000 1.063 145 V CB 1.253 33.064 31.823 -0.021 0.000 1.123 145 V HN 0.224 nan 8.190 nan 0.000 0.464 146 D N 1.331 121.691 120.400 -0.066 0.000 2.412 146 D HA 0.341 4.981 4.640 -0.000 0.000 0.276 146 D C 0.106 176.379 176.300 -0.045 0.000 1.196 146 D CA -0.431 53.526 54.000 -0.071 0.000 0.905 146 D CB 0.363 41.132 40.800 -0.053 0.000 1.081 146 D HN 0.672 nan 8.370 nan 0.000 0.502 147 R N 1.814 122.286 120.500 -0.046 0.000 2.747 147 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 147 R C -0.932 175.373 176.300 0.008 0.000 0.819 147 R CA 0.126 56.224 56.100 -0.004 0.000 0.575 147 R CB -1.082 29.219 30.300 0.001 0.000 1.219 147 R HN 0.284 nan 8.270 nan 0.000 0.518 148 V N 6.531 126.454 119.914 0.014 0.000 2.054 148 V HA 0.000 4.120 4.120 -0.000 0.000 0.243 148 V C 1.073 177.185 176.094 0.029 0.000 1.480 148 V CA 0.244 62.553 62.300 0.017 0.000 1.440 148 V CB -0.597 31.234 31.823 0.013 0.000 1.489 148 V HN 0.662 nan 8.190 nan 0.000 0.502 149 R N 1.667 122.184 120.500 0.028 0.000 3.596 149 R HA -0.219 4.121 4.340 -0.000 0.000 0.573 149 R C 1.054 177.384 176.300 0.051 0.000 0.241 149 R CA 1.146 57.266 56.100 0.034 0.000 1.773 149 R CB -1.660 28.656 30.300 0.026 0.000 0.930 149 R HN 0.618 nan 8.270 nan 0.000 0.597 150 G N -0.397 108.433 108.800 0.050 0.000 3.348 150 G HA2 0.508 4.468 3.960 -0.000 0.000 0.180 150 G HA3 0.508 4.468 3.960 -0.000 0.000 0.180 150 G C -0.480 174.472 174.900 0.085 0.000 1.915 150 G CA 0.415 45.557 45.100 0.069 0.000 0.937 150 G HN 0.588 nan 8.290 nan 0.000 0.564 151 L N -0.811 120.455 121.223 0.072 0.000 3.546 151 L HA 0.284 4.624 4.340 -0.000 0.000 0.258 151 L C -0.727 176.171 176.870 0.047 0.000 0.984 151 L CA -0.620 54.260 54.840 0.065 0.000 1.078 151 L CB 1.052 43.191 42.059 0.135 0.000 1.801 151 L HN 0.430 nan 8.230 nan 0.000 0.497 152 D N 3.691 124.099 120.400 0.013 0.000 2.178 152 D HA 0.327 4.967 4.640 -0.000 0.000 0.217 152 D C 0.370 176.669 176.300 -0.003 0.000 0.992 152 D CA 1.587 55.582 54.000 -0.008 0.000 0.895 152 D CB 0.300 41.084 40.800 -0.028 0.000 1.031 152 D HN 0.592 nan 8.370 nan 0.000 0.453 153 I N 0.611 121.177 120.570 -0.007 0.000 8.155 153 I HA -0.217 3.953 4.170 -0.000 0.000 0.126 153 I C -1.077 175.029 176.117 -0.018 0.000 1.850 153 I CA 0.160 61.468 61.300 0.013 0.000 2.041 153 I CB -0.800 37.263 38.000 0.106 0.000 3.776 153 I HN -0.037 nan 8.210 nan 0.000 0.170 154 T N 8.160 122.691 114.554 -0.039 0.000 2.864 154 T HA 0.517 4.867 4.350 -0.000 0.000 0.310 154 T C 0.331 175.009 174.700 -0.037 0.000 1.040 154 T CA -0.433 61.632 62.100 -0.058 0.000 0.977 154 T CB 0.949 69.775 68.868 -0.069 0.000 0.976 154 T HN 0.309 nan 8.240 nan 0.000 0.459 155 I N 4.077 124.654 120.570 0.012 0.000 2.573 155 I HA 0.021 4.191 4.170 -0.000 0.000 0.295 155 I C 0.817 176.927 176.117 -0.011 0.000 1.141 155 I CA 0.000 61.289 61.300 -0.019 0.000 1.364 155 I CB -0.228 37.803 38.000 0.051 0.000 1.447 155 I HN 0.521 nan 8.210 nan 0.000 0.571 156 T N 4.860 119.376 114.554 -0.064 0.000 2.784 156 T HA 0.096 4.446 4.350 -0.000 0.000 0.291 156 T C 0.413 175.088 174.700 -0.043 0.000 0.942 156 T CA -0.074 62.001 62.100 -0.042 0.000 1.161 156 T CB -0.009 68.822 68.868 -0.062 0.000 0.885 156 T HN 0.491 nan 8.240 nan 0.000 0.534 157 T N 2.012 116.571 114.554 0.009 0.000 2.797 157 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 157 T C 1.524 176.228 174.700 0.008 0.000 0.991 157 T CA -0.882 61.224 62.100 0.010 0.000 0.979 157 T CB 1.456 70.364 68.868 0.066 0.000 0.943 157 T HN 0.684 nan 8.240 nan 0.000 0.444 158 T N -0.104 114.449 114.554 -0.001 0.000 3.284 158 T HA 0.346 4.696 4.350 -0.000 0.000 0.252 158 T C 0.951 175.646 174.700 -0.009 0.000 1.144 158 T CA -0.188 61.912 62.100 0.001 0.000 1.021 158 T CB -0.366 68.510 68.868 0.013 0.000 0.984 158 T HN 0.706 nan 8.240 nan 0.000 0.545 159 A N 1.281 124.097 122.820 -0.006 0.000 2.325 159 A HA 0.498 4.818 4.320 -0.000 0.000 0.260 159 A C 1.278 178.851 177.584 -0.019 0.000 1.133 159 A CA -0.380 51.641 52.037 -0.028 0.000 0.801 159 A CB 0.459 19.444 19.000 -0.025 0.000 1.092 159 A HN 0.459 nan 8.150 nan 0.000 0.504 160 K N -0.897 119.491 120.400 -0.021 0.000 2.399 160 K HA 0.176 4.496 4.320 -0.000 0.000 0.196 160 K C -0.224 176.391 176.600 0.025 0.000 1.103 160 K CA 0.841 57.132 56.287 0.007 0.000 0.986 160 K CB 0.430 32.939 32.500 0.015 0.000 0.952 160 K HN 0.762 nan 8.250 nan 0.000 0.541 161 S N -0.846 114.862 115.700 0.013 0.000 2.671 161 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 161 S C 0.067 174.642 174.600 -0.042 0.000 1.165 161 S CA -0.944 57.267 58.200 0.018 0.000 0.822 161 S CB 1.557 64.792 63.200 0.058 0.000 1.150 161 S HN -0.095 nan 8.310 nan 0.000 0.479 162 D N 0.848 121.223 120.400 -0.041 0.000 2.120 162 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 162 D C 1.518 177.637 176.300 -0.302 0.000 0.994 162 D CA 1.576 55.481 54.000 -0.158 0.000 0.838 162 D CB -0.026 40.761 40.800 -0.021 0.000 0.976 162 D HN 0.629 nan 8.370 nan 0.000 0.447 163 E N 0.607 120.749 120.200 -0.097 0.000 2.153 163 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 163 E C 2.002 178.583 176.600 -0.031 0.000 0.988 163 E CA 0.381 56.764 56.400 -0.028 0.000 0.811 163 E CB -0.056 29.715 29.700 0.119 0.000 0.746 163 E HN 0.251 nan 8.360 nan 0.000 0.466 164 E N 0.800 120.975 120.200 -0.042 0.000 2.097 164 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 164 E C 1.517 177.983 176.600 -0.224 0.000 1.000 164 E CA 1.172 57.453 56.400 -0.198 0.000 0.804 164 E CB -0.402 29.246 29.700 -0.087 0.000 0.740 164 E HN 0.263 nan 8.360 nan 0.000 0.454 165 G N -0.199 108.463 108.800 -0.230 0.000 3.107 165 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.155 165 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.155 165 G C 0.563 175.341 174.900 -0.204 0.000 1.875 165 G CA 0.805 45.786 45.100 -0.198 0.000 1.004 165 G HN 0.266 nan 8.290 nan 0.000 0.480 166 R N -0.770 119.570 120.500 -0.266 0.000 3.505 166 R HA -0.404 3.936 4.340 -0.000 0.000 0.347 166 R C 2.434 178.720 176.300 -0.022 0.000 0.679 166 R CA 2.248 58.369 56.100 0.035 0.000 0.765 166 R CB -1.888 28.361 30.300 -0.085 0.000 0.653 166 R HN 0.754 nan 8.270 nan 0.000 0.385 167 A N 1.137 123.919 122.820 -0.063 0.000 1.929 167 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 167 A C 2.232 179.852 177.584 0.060 0.000 1.211 167 A CA 2.360 54.381 52.037 -0.026 0.000 0.657 167 A CB -0.736 18.278 19.000 0.022 0.000 0.827 167 A HN 0.431 nan 8.150 nan 0.000 0.462 168 L N -0.992 120.290 121.223 0.098 0.000 2.013 168 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 168 L C 2.555 179.653 176.870 0.381 0.000 1.073 168 L CA 1.929 56.909 54.840 0.234 0.000 0.753 168 L CB -0.258 41.906 42.059 0.176 0.000 0.890 168 L HN 0.507 nan 8.230 nan 0.000 0.432 169 L N -1.111 120.278 121.223 0.276 0.000 2.095 169 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 169 L C 2.791 179.824 176.870 0.272 0.000 1.080 169 L CA 0.863 55.906 54.840 0.339 0.000 0.759 169 L CB -0.763 41.494 42.059 0.330 0.000 0.914 169 L HN 0.227 nan 8.230 nan 0.000 0.439 170 A N 0.423 123.226 122.820 -0.029 0.000 2.032 170 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 170 A C 2.493 180.105 177.584 0.046 0.000 1.165 170 A CA 1.862 53.768 52.037 -0.219 0.000 0.645 170 A CB -0.633 18.150 19.000 -0.361 0.000 0.807 170 A HN 0.427 nan 8.150 nan 0.000 0.453 171 A N -0.155 122.760 122.820 0.159 0.000 1.828 171 A HA 0.182 4.502 4.320 -0.000 0.000 0.215 171 A C 1.674 179.362 177.584 0.174 0.000 1.203 171 A CA 1.518 53.616 52.037 0.101 0.000 0.614 171 A CB -0.873 18.117 19.000 -0.017 0.000 0.844 171 A HN 0.432 nan 8.150 nan 0.000 0.445 172 F N 0.675 120.746 119.950 0.202 0.000 2.014 172 F HA 0.074 4.601 4.527 -0.000 0.000 0.294 172 F C 1.841 177.749 175.800 0.180 0.000 1.392 172 F CA 0.210 58.310 58.000 0.167 0.000 1.150 172 F CB -1.455 37.616 39.000 0.119 0.000 0.935 172 F HN 0.569 nan 8.300 nan 0.000 0.507 173 D N -0.672 119.928 120.400 0.334 0.000 3.711 173 D HA -0.395 4.245 4.640 -0.000 0.000 0.164 173 D C 0.474 177.062 176.300 0.480 0.000 0.902 173 D CA 2.402 56.557 54.000 0.259 0.000 0.836 173 D CB -0.766 40.245 40.800 0.352 0.000 0.422 173 D HN 0.397 nan 8.370 nan 0.000 0.361 174 F N -2.590 117.461 119.950 0.168 0.000 1.649 174 F HA 0.108 4.635 4.527 -0.000 0.000 0.334 174 F C -1.937 173.982 175.800 0.198 0.000 1.185 174 F CA 0.617 58.707 58.000 0.151 0.000 1.231 174 F CB -1.563 37.505 39.000 0.114 0.000 1.896 174 F HN 0.411 nan 8.300 nan 0.000 0.163 175 P HA 0.436 nan 4.420 nan 0.000 0.276 175 P C -0.236 177.231 177.300 0.278 0.000 1.252 175 P CA 0.385 63.641 63.100 0.259 0.000 0.802 175 P CB 1.898 33.792 31.700 0.323 0.000 1.035 176 F N -1.493 118.435 119.950 -0.037 0.000 3.401 176 F HA 0.084 4.611 4.527 -0.000 0.000 0.399 176 F C 0.231 176.010 175.800 -0.035 0.000 1.065 176 F CA 0.005 57.989 58.000 -0.026 0.000 0.629 176 F CB 0.181 39.190 39.000 0.015 0.000 1.898 176 F HN 0.471 nan 8.300 nan 0.000 0.437 177 R N 2.524 123.093 120.500 0.116 0.000 1.430 177 R HA -0.161 4.179 4.340 -0.000 0.000 0.469 177 R C -1.015 175.346 176.300 0.101 0.000 1.339 177 R CA 1.488 57.623 56.100 0.059 0.000 1.404 177 R CB -0.521 29.777 30.300 -0.004 0.000 3.597 177 R HN 0.533 nan 8.270 nan 0.000 0.523 178 K N 0.000 120.431 120.400 0.052 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.314 56.287 0.046 0.000 0.838 178 K CB 0.000 32.524 32.500 0.040 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543