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 3oat_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 AFDFPFR 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 0.000 177.651 177.584 0.112 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 K N -2.545 117.906 120.400 0.084 0.000 4.777 2 K HA -0.253 4.067 4.320 -0.000 0.000 0.247 2 K C 1.167 177.869 176.600 0.170 0.000 0.718 2 K CA 2.246 58.601 56.287 0.113 0.000 0.778 2 K CB -1.795 30.775 32.500 0.117 0.000 0.780 2 K HN 1.069 nan 8.250 nan 0.000 0.811 3 L N 1.319 122.693 121.223 0.250 0.000 2.034 3 L HA -0.229 4.111 4.340 -0.000 0.000 0.217 3 L C 2.504 179.486 176.870 0.186 0.000 1.077 3 L CA 2.738 57.831 54.840 0.423 0.000 0.769 3 L CB -1.605 40.835 42.059 0.634 0.000 0.890 3 L HN 0.639 nan 8.230 nan 0.000 0.435 4 H N 0.477 119.238 119.070 -0.516 0.000 2.265 4 H HA -0.175 4.381 4.556 -0.000 0.000 0.295 4 H C 1.928 177.064 175.328 -0.319 0.000 1.084 4 H CA 2.064 57.447 56.048 -1.108 0.000 1.261 4 H CB -0.169 28.899 29.762 -1.157 0.000 1.360 4 H HN 0.342 nan 8.280 nan 0.000 0.487 5 D N -0.527 119.846 120.400 -0.045 0.000 2.133 5 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 5 D C 2.132 178.471 176.300 0.065 0.000 0.997 5 D CA 1.256 55.242 54.000 -0.023 0.000 0.840 5 D CB -0.742 40.052 40.800 -0.010 0.000 0.947 5 D HN 0.441 nan 8.370 nan 0.000 0.452 6 Y N 0.333 120.655 120.300 0.036 0.000 2.274 6 Y HA -0.275 4.275 4.550 -0.000 0.000 0.290 6 Y C 2.214 178.133 175.900 0.032 0.000 1.145 6 Y CA 1.159 59.286 58.100 0.046 0.000 1.203 6 Y CB -0.645 37.878 38.460 0.106 0.000 0.984 6 Y HN 0.060 nan 8.280 nan 0.000 0.533 7 Y N 1.110 121.354 120.300 -0.094 0.000 2.224 7 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 7 Y C 1.990 177.803 175.900 -0.145 0.000 1.146 7 Y CA 1.709 59.728 58.100 -0.136 0.000 1.182 7 Y CB -0.155 38.374 38.460 0.116 0.000 0.983 7 Y HN -0.049 nan 8.280 nan 0.000 0.524 8 K N 0.872 121.166 120.400 -0.176 0.000 1.993 8 K HA -0.112 4.208 4.320 -0.000 0.000 0.220 8 K C 0.130 176.571 176.600 -0.265 0.000 1.028 8 K CA 1.099 57.251 56.287 -0.224 0.000 0.994 8 K CB -1.358 31.090 32.500 -0.088 0.000 0.788 8 K HN 0.388 nan 8.250 nan 0.000 0.445 9 D N 3.174 123.470 120.400 -0.173 0.000 2.426 9 D HA 0.008 4.648 4.640 -0.000 0.000 0.261 9 D C -0.303 175.843 176.300 -0.257 0.000 1.245 9 D CA 0.508 54.413 54.000 -0.159 0.000 0.917 9 D CB 0.087 40.840 40.800 -0.079 0.000 1.123 9 D HN 0.213 nan 8.370 nan 0.000 0.508 10 E N 0.275 120.307 120.200 -0.280 0.000 8.073 10 E HA -0.185 4.165 4.350 -0.000 0.000 0.466 10 E C 0.258 176.506 176.600 -0.587 0.000 0.782 10 E CA 0.391 56.559 56.400 -0.386 0.000 1.366 10 E CB -0.199 29.270 29.700 -0.385 0.000 0.986 10 E HN 0.418 nan 8.360 nan 0.000 0.263 11 V N -1.122 118.500 119.914 -0.486 0.000 0.553 11 V HA -0.404 3.716 4.120 -0.000 0.000 0.092 11 V C 1.596 177.493 176.094 -0.327 0.000 2.050 11 V CA 2.232 64.263 62.300 -0.448 0.000 3.489 11 V CB -1.998 29.461 31.823 -0.607 0.000 0.781 11 V HN 0.877 nan 8.190 nan 0.000 0.813 12 V N 1.704 121.330 119.914 -0.480 0.000 2.233 12 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 12 V C 2.462 178.452 176.094 -0.174 0.000 1.050 12 V CA 4.028 66.135 62.300 -0.321 0.000 1.010 12 V CB -0.658 30.930 31.823 -0.392 0.000 0.637 12 V HN 0.937 nan 8.190 nan 0.000 0.444 13 K N 0.946 121.228 120.400 -0.196 0.000 2.049 13 K HA -0.311 4.009 4.320 -0.000 0.000 0.219 13 K C 2.268 178.790 176.600 -0.130 0.000 1.056 13 K CA 2.806 59.007 56.287 -0.142 0.000 0.946 13 K CB -1.006 31.404 32.500 -0.150 0.000 0.723 13 K HN 0.469 nan 8.250 nan 0.000 0.453 14 K N 0.488 120.796 120.400 -0.154 0.000 2.020 14 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 14 K C 2.247 178.777 176.600 -0.117 0.000 1.050 14 K CA 2.151 58.361 56.287 -0.128 0.000 0.929 14 K CB -0.510 31.911 32.500 -0.132 0.000 0.714 14 K HN 0.384 nan 8.250 nan 0.000 0.443 15 L N 0.231 121.407 121.223 -0.077 0.000 2.072 15 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 15 L C 2.668 179.470 176.870 -0.113 0.000 1.079 15 L CA 0.678 55.504 54.840 -0.023 0.000 0.752 15 L CB -0.349 41.798 42.059 0.147 0.000 0.906 15 L HN 0.155 nan 8.230 nan 0.000 0.436 16 M N -0.511 119.034 119.600 -0.091 0.000 2.144 16 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 16 M C 2.460 178.663 176.300 -0.162 0.000 1.067 16 M CA 2.360 57.591 55.300 -0.116 0.000 1.095 16 M CB -1.299 31.281 32.600 -0.033 0.000 1.365 16 M HN 0.406 nan 8.290 nan 0.000 0.406 17 T N -1.477 112.984 114.554 -0.154 0.000 3.043 17 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 17 T C 1.584 176.142 174.700 -0.237 0.000 1.094 17 T CA 0.767 62.773 62.100 -0.157 0.000 1.127 17 T CB 0.007 68.801 68.868 -0.122 0.000 0.905 17 T HN 0.387 nan 8.240 nan 0.000 0.490 18 E N -0.569 119.424 120.200 -0.344 0.000 2.204 18 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 18 E C 0.460 176.551 176.600 -0.847 0.000 0.989 18 E CA 0.922 56.946 56.400 -0.625 0.000 0.824 18 E CB 0.017 29.228 29.700 -0.815 0.000 0.756 18 E HN 0.714 nan 8.360 nan 0.000 0.477 19 F N -0.072 119.684 119.950 -0.323 0.000 2.915 19 F HA 0.065 4.592 4.527 -0.000 0.000 0.347 19 F C -0.290 175.329 175.800 -0.302 0.000 1.104 19 F CA -0.534 57.255 58.000 -0.351 0.000 1.126 19 F CB 0.296 38.923 39.000 -0.621 0.000 1.145 19 F HN -0.147 nan 8.300 nan 0.000 0.541 20 N N 0.437 119.062 118.700 -0.125 0.000 2.724 20 N HA -0.321 4.419 4.740 -0.000 0.000 0.293 20 N C -0.986 174.553 175.510 0.049 0.000 1.090 20 N CA 0.500 53.516 53.050 -0.056 0.000 0.793 20 N CB -2.115 36.364 38.487 -0.014 0.000 0.958 20 N HN 0.198 nan 8.380 nan 0.000 0.575 21 Y N 0.694 121.048 120.300 0.090 0.000 2.379 21 Y HA 0.162 4.712 4.550 -0.000 0.000 0.337 21 Y C 1.915 177.834 175.900 0.033 0.000 1.238 21 Y CA -1.063 57.070 58.100 0.054 0.000 1.405 21 Y CB 0.328 38.817 38.460 0.048 0.000 1.310 21 Y HN 0.445 nan 8.280 nan 0.000 0.569 22 N N -0.280 118.539 118.700 0.199 0.000 2.250 22 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 22 N C -0.037 175.529 175.510 0.094 0.000 1.017 22 N CA 0.658 53.773 53.050 0.108 0.000 0.866 22 N CB 0.121 38.648 38.487 0.067 0.000 0.985 22 N HN 0.307 nan 8.380 nan 0.000 0.429 23 S N -0.040 115.717 115.700 0.095 0.000 2.454 23 S HA 0.205 4.675 4.470 -0.000 0.000 0.306 23 S C 1.030 175.685 174.600 0.093 0.000 1.100 23 S CA -0.753 57.485 58.200 0.064 0.000 1.087 23 S CB 1.636 64.848 63.200 0.020 0.000 1.019 23 S HN 0.131 nan 8.310 nan 0.000 0.480 24 V N 6.853 126.819 119.914 0.085 0.000 2.370 24 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 24 V C 1.857 178.001 176.094 0.082 0.000 1.068 24 V CA 2.017 64.374 62.300 0.095 0.000 1.061 24 V CB -0.641 31.217 31.823 0.059 0.000 0.656 24 V HN 0.929 nan 8.190 nan 0.000 0.455 25 M N -0.369 119.259 119.600 0.046 0.000 2.346 25 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 25 M C 2.223 178.509 176.300 -0.023 0.000 1.064 25 M CA 2.046 57.362 55.300 0.027 0.000 1.083 25 M CB -1.203 31.404 32.600 0.012 0.000 1.399 25 M HN 0.626 nan 8.290 nan 0.000 0.435 26 Q N -0.213 119.540 119.800 -0.080 0.000 2.378 26 Q HA 0.009 4.349 4.340 -0.000 0.000 0.205 26 Q C 0.336 176.088 176.000 -0.414 0.000 0.954 26 Q CA 0.035 55.659 55.803 -0.298 0.000 0.901 26 Q CB 0.453 28.946 28.738 -0.408 0.000 0.981 26 Q HN 0.207 nan 8.270 nan 0.000 0.483 27 V N 3.159 123.055 119.914 -0.029 0.000 2.485 27 V HA 0.069 4.189 4.120 -0.000 0.000 0.287 27 V C -2.117 174.074 176.094 0.163 0.000 1.022 27 V CA -1.591 60.846 62.300 0.230 0.000 1.067 27 V CB 0.642 32.654 31.823 0.316 0.000 0.967 27 V HN 0.221 nan 8.190 nan 0.000 0.479 28 P HA 0.007 nan 4.420 nan 0.000 0.269 28 P C -1.073 176.369 177.300 0.237 0.000 1.185 28 P CA 0.583 63.766 63.100 0.138 0.000 0.769 28 P CB 0.150 31.953 31.700 0.170 0.000 0.809 29 R N 0.232 120.811 120.500 0.132 0.000 2.561 29 R HA 0.526 4.866 4.340 -0.000 0.000 0.266 29 R C -1.406 174.848 176.300 -0.076 0.000 1.091 29 R CA -1.152 54.987 56.100 0.065 0.000 0.927 29 R CB 0.661 31.020 30.300 0.099 0.000 1.240 29 R HN 0.193 nan 8.270 nan 0.000 0.449 30 V N 3.290 123.089 119.914 -0.192 0.000 2.540 30 V HA -0.038 4.082 4.120 -0.000 0.000 0.297 30 V C 1.020 176.910 176.094 -0.340 0.000 1.024 30 V CA 1.028 63.124 62.300 -0.340 0.000 1.105 30 V CB 0.913 32.334 31.823 -0.670 0.000 0.938 30 V HN 1.059 nan 8.190 nan 0.000 0.482 31 E N 5.866 125.910 120.200 -0.261 0.000 2.110 31 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 31 E C 0.316 176.774 176.600 -0.236 0.000 0.950 31 E CA 0.349 56.633 56.400 -0.195 0.000 0.840 31 E CB 0.344 29.972 29.700 -0.120 0.000 0.809 31 E HN 0.812 nan 8.360 nan 0.000 0.465 32 K N 0.005 120.254 120.400 -0.251 0.000 2.546 32 K HA 0.443 4.763 4.320 -0.000 0.000 0.264 32 K C -1.310 175.131 176.600 -0.265 0.000 0.937 32 K CA -0.694 55.443 56.287 -0.250 0.000 0.833 32 K CB 1.474 33.873 32.500 -0.168 0.000 1.378 32 K HN -0.035 nan 8.250 nan 0.000 0.432 33 I N 2.494 122.895 120.570 -0.281 0.000 2.354 33 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 33 I C -0.684 175.296 176.117 -0.227 0.000 1.007 33 I CA -0.689 60.464 61.300 -0.245 0.000 1.167 33 I CB 2.034 39.881 38.000 -0.255 0.000 1.320 33 I HN 0.663 nan 8.210 nan 0.000 0.458 34 T N 6.036 120.487 114.554 -0.172 0.000 2.753 34 T HA 0.599 4.949 4.350 -0.000 0.000 0.297 34 T C -0.387 174.218 174.700 -0.158 0.000 0.981 34 T CA -0.731 61.271 62.100 -0.162 0.000 0.956 34 T CB 0.555 69.352 68.868 -0.119 0.000 0.936 34 T HN 0.305 nan 8.240 nan 0.000 0.463 35 L N 1.492 122.590 121.223 -0.208 0.000 2.296 35 L HA 0.812 5.152 4.340 -0.000 0.000 0.286 35 L C -0.361 176.422 176.870 -0.146 0.000 1.023 35 L CA -1.018 53.714 54.840 -0.181 0.000 0.812 35 L CB 0.775 42.670 42.059 -0.273 0.000 1.223 35 L HN 0.649 nan 8.230 nan 0.000 0.421 36 N N 2.976 121.615 118.700 -0.102 0.000 2.229 36 N HA 0.673 5.413 4.740 -0.000 0.000 0.298 36 N C -0.000 175.465 175.510 -0.074 0.000 1.114 36 N CA -0.798 52.198 53.050 -0.091 0.000 0.776 36 N CB 1.783 40.220 38.487 -0.083 0.000 1.501 36 N HN 0.704 nan 8.380 nan 0.000 0.474 37 M N 1.116 120.671 119.600 -0.075 0.000 2.749 37 M HA 0.341 4.821 4.480 -0.000 0.000 0.240 37 M C 0.451 176.709 176.300 -0.070 0.000 1.285 37 M CA 0.671 55.933 55.300 -0.064 0.000 1.267 37 M CB -0.585 31.977 32.600 -0.064 0.000 1.184 37 M HN 0.800 nan 8.290 nan 0.000 0.526 38 G N 1.684 110.435 108.800 -0.081 0.000 2.636 38 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.261 38 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.261 38 G C 0.266 175.111 174.900 -0.092 0.000 1.018 38 G CA 0.201 45.245 45.100 -0.094 0.000 1.308 38 G HN 0.328 nan 8.290 nan 0.000 0.514 39 V N 2.872 122.729 119.914 -0.095 0.000 2.332 39 V HA 0.174 4.294 4.120 -0.000 0.000 0.248 39 V C 2.786 178.827 176.094 -0.089 0.000 1.055 39 V CA 3.875 66.123 62.300 -0.087 0.000 1.038 39 V CB -0.668 31.099 31.823 -0.094 0.000 0.651 39 V HN 2.750 nan 8.190 nan 0.000 0.450 40 G N -0.629 108.102 108.800 -0.114 0.000 2.412 40 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 40 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 40 G C 0.794 175.646 174.900 -0.079 0.000 1.038 40 G CA 0.755 45.791 45.100 -0.107 0.000 0.628 40 G HN 0.570 nan 8.290 nan 0.000 0.531 41 E N 0.066 120.224 120.200 -0.071 0.000 2.498 41 E HA 0.480 4.830 4.350 -0.000 0.000 0.203 41 E C 2.325 178.891 176.600 -0.057 0.000 1.013 41 E CA 0.725 57.099 56.400 -0.044 0.000 0.927 41 E CB 0.115 29.799 29.700 -0.026 0.000 1.012 41 E HN 0.715 nan 8.360 nan 0.000 0.482 42 A N 1.872 124.627 122.820 -0.109 0.000 2.067 42 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 42 A C 2.221 179.725 177.584 -0.132 0.000 1.158 42 A CA 0.731 52.693 52.037 -0.125 0.000 0.661 42 A CB -0.919 17.977 19.000 -0.174 0.000 0.801 42 A HN 0.399 nan 8.150 nan 0.000 0.452 43 I N -3.022 117.448 120.570 -0.167 0.000 2.300 43 I HA -0.245 3.925 4.170 -0.000 0.000 0.252 43 I C 2.084 178.299 176.117 0.164 0.000 1.119 43 I CA 1.816 63.141 61.300 0.041 0.000 1.384 43 I CB -0.504 37.584 38.000 0.147 0.000 1.062 43 I HN 0.225 nan 8.210 nan 0.000 0.426 44 A N 0.328 123.189 122.820 0.068 0.000 1.969 44 A HA 0.123 4.443 4.320 -0.000 0.000 0.205 44 A C 0.573 178.180 177.584 0.038 0.000 1.364 44 A CA 0.249 52.323 52.037 0.061 0.000 0.756 44 A CB -0.147 18.878 19.000 0.042 0.000 0.988 44 A HN 0.354 nan 8.150 nan 0.000 0.490 45 D N 1.244 121.651 120.400 0.012 0.000 2.522 45 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 45 D C 1.180 177.473 176.300 -0.011 0.000 1.149 45 D CA -0.178 53.822 54.000 0.001 0.000 0.981 45 D CB 0.967 41.762 40.800 -0.009 0.000 1.041 45 D HN 0.367 nan 8.370 nan 0.000 0.518 46 K N 1.917 122.322 120.400 0.007 0.000 2.281 46 K HA -0.226 4.094 4.320 -0.000 0.000 0.203 46 K C 1.297 177.889 176.600 -0.012 0.000 1.046 46 K CA 1.109 57.397 56.287 0.001 0.000 0.938 46 K CB 0.129 32.651 32.500 0.035 0.000 0.737 46 K HN 0.249 nan 8.250 nan 0.000 0.458 47 K N 0.414 120.809 120.400 -0.010 0.000 2.314 47 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 47 K C 2.066 178.653 176.600 -0.023 0.000 1.045 47 K CA 0.051 56.330 56.287 -0.014 0.000 0.988 47 K CB 0.025 32.520 32.500 -0.009 0.000 0.783 47 K HN 0.059 nan 8.250 nan 0.000 0.484 48 L N 1.648 122.855 121.223 -0.026 0.000 2.012 48 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 48 L C 2.066 178.912 176.870 -0.041 0.000 1.073 48 L CA 1.332 56.153 54.840 -0.032 0.000 0.748 48 L CB -0.659 41.381 42.059 -0.033 0.000 0.891 48 L HN 0.234 nan 8.230 nan 0.000 0.431 49 L N -0.275 120.917 121.223 -0.051 0.000 2.013 49 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 49 L C 2.047 178.887 176.870 -0.049 0.000 1.073 49 L CA 2.032 56.836 54.840 -0.061 0.000 0.753 49 L CB -1.129 40.885 42.059 -0.075 0.000 0.890 49 L HN 0.350 nan 8.230 nan 0.000 0.432 50 D N -0.726 119.651 120.400 -0.039 0.000 2.190 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 50 D C 1.972 178.252 176.300 -0.033 0.000 0.992 50 D CA 1.089 55.070 54.000 -0.033 0.000 0.854 50 D CB -0.225 40.561 40.800 -0.025 0.000 0.936 50 D HN 0.471 nan 8.370 nan 0.000 0.462 51 N N 0.211 118.891 118.700 -0.033 0.000 2.109 51 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 51 N C 1.862 177.350 175.510 -0.037 0.000 1.034 51 N CA 1.083 54.114 53.050 -0.032 0.000 0.846 51 N CB -0.203 38.266 38.487 -0.030 0.000 1.010 51 N HN 0.102 nan 8.380 nan 0.000 0.425 52 A N 1.578 124.374 122.820 -0.041 0.000 1.927 52 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 52 A C 2.372 179.923 177.584 -0.055 0.000 1.185 52 A CA 2.261 54.270 52.037 -0.046 0.000 0.639 52 A CB -0.860 18.108 19.000 -0.052 0.000 0.820 52 A HN 0.383 nan 8.150 nan 0.000 0.451 53 A N -0.300 122.488 122.820 -0.054 0.000 1.821 53 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 53 A C 2.544 180.095 177.584 -0.055 0.000 1.214 53 A CA 2.314 54.316 52.037 -0.057 0.000 0.608 53 A CB -1.443 17.526 19.000 -0.051 0.000 0.862 53 A HN 1.375 nan 8.150 nan 0.000 0.448 54 A N -0.520 122.273 122.820 -0.044 0.000 2.159 54 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 54 A C 1.630 179.189 177.584 -0.042 0.000 1.163 54 A CA 2.392 54.406 52.037 -0.038 0.000 0.664 54 A CB -0.793 18.189 19.000 -0.029 0.000 0.803 54 A HN 0.558 nan 8.150 nan 0.000 0.470 55 D N -0.265 120.107 120.400 -0.048 0.000 2.085 55 D HA -0.048 4.592 4.640 -0.000 0.000 0.199 55 D C 1.936 178.183 176.300 -0.089 0.000 0.981 55 D CA 0.903 54.871 54.000 -0.054 0.000 0.834 55 D CB -0.340 40.434 40.800 -0.045 0.000 0.992 55 D HN 0.392 nan 8.370 nan 0.000 0.457 56 L N 0.649 121.811 121.223 -0.102 0.000 2.129 56 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 56 L C 2.411 179.209 176.870 -0.121 0.000 1.087 56 L CA 1.025 55.782 54.840 -0.137 0.000 0.757 56 L CB -0.496 41.486 42.059 -0.129 0.000 0.896 56 L HN 0.010 nan 8.230 nan 0.000 0.434 57 A N 0.239 123.008 122.820 -0.085 0.000 1.884 57 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 57 A C 2.495 180.044 177.584 -0.058 0.000 1.197 57 A CA 2.372 54.370 52.037 -0.065 0.000 0.637 57 A CB -0.763 18.209 19.000 -0.046 0.000 0.827 57 A HN 0.449 nan 8.150 nan 0.000 0.450 58 A N -0.677 122.110 122.820 -0.055 0.000 1.898 58 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 58 A C 2.111 179.668 177.584 -0.046 0.000 1.183 58 A CA 1.235 53.251 52.037 -0.035 0.000 0.622 58 A CB -0.552 18.437 19.000 -0.019 0.000 0.824 58 A HN 0.481 nan 8.150 nan 0.000 0.444 59 I N 0.570 121.070 120.570 -0.116 0.000 2.286 59 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 59 I C 1.262 177.345 176.117 -0.057 0.000 1.115 59 I CA 1.174 62.353 61.300 -0.201 0.000 1.392 59 I CB -0.134 37.575 38.000 -0.485 0.000 1.065 59 I HN 0.403 nan 8.210 nan 0.000 0.418 60 S N 0.236 115.873 115.700 -0.106 0.000 2.454 60 S HA 0.494 4.964 4.470 -0.000 0.000 0.306 60 S C 1.081 175.653 174.600 -0.047 0.000 1.100 60 S CA -0.264 57.876 58.200 -0.100 0.000 1.087 60 S CB 1.702 64.755 63.200 -0.244 0.000 1.019 60 S HN 0.383 nan 8.310 nan 0.000 0.480 61 G N 2.715 111.515 108.800 0.001 0.000 2.900 61 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.255 61 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.255 61 G C 0.582 175.473 174.900 -0.015 0.000 1.105 61 G CA 1.519 46.623 45.100 0.008 0.000 0.735 61 G HN 0.762 nan 8.290 nan 0.000 0.652 62 Q N -1.562 118.215 119.800 -0.038 0.000 3.146 62 Q HA 0.352 4.692 4.340 -0.000 0.000 0.318 62 Q C -0.421 175.547 176.000 -0.053 0.000 0.992 62 Q CA -0.852 54.929 55.803 -0.037 0.000 0.809 62 Q CB 1.024 29.746 28.738 -0.027 0.000 1.490 62 Q HN 0.342 nan 8.270 nan 0.000 0.493 63 K N 2.300 122.674 120.400 -0.044 0.000 2.402 63 K HA 0.177 4.497 4.320 -0.000 0.000 0.285 63 K C -2.154 174.412 176.600 -0.056 0.000 1.054 63 K CA -0.891 55.370 56.287 -0.045 0.000 1.001 63 K CB 0.081 32.561 32.500 -0.034 0.000 0.946 63 K HN 0.131 nan 8.250 nan 0.000 0.473 64 P HA -0.012 nan 4.420 nan 0.000 0.271 64 P C -1.047 176.217 177.300 -0.059 0.000 1.233 64 P CA -0.326 62.732 63.100 -0.071 0.000 0.789 64 P CB 0.437 32.093 31.700 -0.073 0.000 0.951 65 L N 2.364 123.550 121.223 -0.062 0.000 2.343 65 L HA 0.491 4.831 4.340 -0.000 0.000 0.278 65 L C -0.293 176.545 176.870 -0.053 0.000 0.996 65 L CA -0.891 53.917 54.840 -0.052 0.000 0.831 65 L CB 0.443 42.472 42.059 -0.051 0.000 1.232 65 L HN 0.265 nan 8.230 nan 0.000 0.413 66 I N 2.250 122.792 120.570 -0.047 0.000 2.556 66 I HA 0.379 4.549 4.170 -0.000 0.000 0.284 66 I C 0.218 176.307 176.117 -0.047 0.000 1.114 66 I CA 0.045 61.315 61.300 -0.050 0.000 1.418 66 I CB 1.018 38.990 38.000 -0.046 0.000 1.394 66 I HN 0.777 nan 8.210 nan 0.000 0.552 67 T N 2.911 117.431 114.554 -0.056 0.000 2.758 67 T HA 0.518 4.868 4.350 -0.000 0.000 0.285 67 T C -0.083 174.588 174.700 -0.048 0.000 0.981 67 T CA -1.022 61.048 62.100 -0.049 0.000 0.965 67 T CB 1.298 70.132 68.868 -0.056 0.000 0.927 67 T HN 0.616 nan 8.240 nan 0.000 0.448 68 K N 2.140 122.525 120.400 -0.025 0.000 2.149 68 K HA 0.625 4.945 4.320 -0.000 0.000 0.245 68 K C 0.444 177.041 176.600 -0.005 0.000 1.024 68 K CA -0.438 55.846 56.287 -0.004 0.000 0.899 68 K CB 0.190 32.705 32.500 0.024 0.000 1.038 68 K HN 0.883 nan 8.250 nan 0.000 0.496 69 A N 1.277 124.112 122.820 0.025 0.000 2.404 69 A HA 0.119 4.439 4.320 -0.000 0.000 0.273 69 A C 1.241 178.843 177.584 0.029 0.000 1.144 69 A CA -0.128 51.925 52.037 0.026 0.000 0.806 69 A CB -0.072 18.971 19.000 0.071 0.000 1.080 69 A HN 0.804 nan 8.150 nan 0.000 0.509 70 R N 0.753 121.260 120.500 0.012 0.000 2.127 70 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 70 R C 0.266 176.579 176.300 0.022 0.000 1.134 70 R CA 2.045 58.152 56.100 0.011 0.000 0.975 70 R CB -0.019 30.283 30.300 0.003 0.000 0.865 70 R HN 0.566 nan 8.270 nan 0.000 0.447 71 K N -1.272 119.148 120.400 0.033 0.000 2.587 71 K HA 0.194 4.514 4.320 -0.000 0.000 0.276 71 K C -1.863 174.770 176.600 0.054 0.000 0.956 71 K CA -0.522 55.788 56.287 0.038 0.000 0.857 71 K CB 2.063 34.582 32.500 0.031 0.000 1.431 71 K HN -0.061 nan 8.250 nan 0.000 0.420 72 S N 1.629 117.359 115.700 0.050 0.000 2.499 72 S HA 0.614 5.084 4.470 -0.000 0.000 0.275 72 S C -0.735 173.902 174.600 0.061 0.000 1.257 72 S CA -0.194 58.041 58.200 0.059 0.000 1.050 72 S CB -0.224 62.999 63.200 0.039 0.000 0.937 72 S HN 0.534 nan 8.310 nan 0.000 0.490 73 V N 2.260 122.225 119.914 0.085 0.000 2.971 73 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 73 V C 0.535 176.670 176.094 0.070 0.000 1.130 73 V CA -0.497 61.848 62.300 0.074 0.000 0.964 73 V CB 1.127 33.010 31.823 0.099 0.000 1.029 73 V HN 0.788 nan 8.190 nan 0.000 0.427 74 A N 2.261 125.093 122.820 0.019 0.000 2.072 74 A HA 0.312 4.632 4.320 -0.000 0.000 0.216 74 A C 2.042 179.596 177.584 -0.050 0.000 1.156 74 A CA 1.332 53.368 52.037 -0.001 0.000 0.701 74 A CB -0.851 18.139 19.000 -0.016 0.000 0.816 74 A HN 1.659 nan 8.150 nan 0.000 0.458 75 G N -0.527 108.191 108.800 -0.137 0.000 2.505 75 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 75 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 75 G C 1.092 175.720 174.900 -0.453 0.000 1.145 75 G CA 1.364 46.239 45.100 -0.376 0.000 0.761 75 G HN 0.534 nan 8.290 nan 0.000 0.571 76 F N -0.531 119.430 119.950 0.018 0.000 2.682 76 F HA 0.361 4.887 4.527 -0.000 0.000 0.308 76 F C 1.049 176.869 175.800 0.033 0.000 1.093 76 F CA -0.141 57.871 58.000 0.020 0.000 1.244 76 F CB 0.638 39.648 39.000 0.016 0.000 1.052 76 F HN -0.050 nan 8.300 nan 0.000 0.573 77 K N 1.044 121.541 120.400 0.162 0.000 3.330 77 K HA -0.166 4.154 4.320 -0.000 0.000 0.284 77 K C -0.489 176.217 176.600 0.177 0.000 1.264 77 K CA 0.558 56.924 56.287 0.132 0.000 0.832 77 K CB -2.360 30.212 32.500 0.119 0.000 1.394 77 K HN 0.465 nan 8.250 nan 0.000 0.516 78 I N -2.177 118.510 120.570 0.195 0.000 2.433 78 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 78 I C 0.161 176.380 176.117 0.170 0.000 1.001 78 I CA -1.051 60.398 61.300 0.248 0.000 1.119 78 I CB 1.774 39.906 38.000 0.221 0.000 1.289 78 I HN 0.023 nan 8.210 nan 0.000 0.438 79 R N 3.856 124.440 120.500 0.141 0.000 2.500 79 R HA 0.236 4.576 4.340 -0.000 0.000 0.275 79 R C -0.121 176.228 176.300 0.083 0.000 1.051 79 R CA -0.625 55.495 56.100 0.034 0.000 1.088 79 R CB 1.126 31.360 30.300 -0.111 0.000 1.063 79 R HN 0.739 nan 8.270 nan 0.000 0.511 80 Q N 1.463 121.291 119.800 0.046 0.000 2.289 80 Q HA 0.063 4.403 4.340 -0.000 0.000 0.273 80 Q C 0.002 176.035 176.000 0.056 0.000 1.029 80 Q CA 1.410 57.244 55.803 0.053 0.000 0.896 80 Q CB 0.811 29.567 28.738 0.030 0.000 1.182 80 Q HN 0.954 nan 8.270 nan 0.000 0.385 81 G N 4.399 113.244 108.800 0.076 0.000 2.171 81 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.238 81 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.238 81 G C -0.507 174.483 174.900 0.151 0.000 1.039 81 G CA 0.098 45.244 45.100 0.077 0.000 0.759 81 G HN 0.704 nan 8.290 nan 0.000 0.501 82 Y N 1.436 121.733 120.300 -0.004 0.000 2.385 82 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 82 Y C -1.775 174.119 175.900 -0.011 0.000 0.965 82 Y CA -2.873 55.225 58.100 -0.004 0.000 1.180 82 Y CB 1.721 40.182 38.460 0.002 0.000 1.139 82 Y HN 0.075 nan 8.280 nan 0.000 0.502 83 P HA -0.125 nan 4.420 nan 0.000 0.247 83 P C -0.232 176.886 177.300 -0.304 0.000 1.147 83 P CA 0.650 63.685 63.100 -0.109 0.000 0.964 83 P CB 0.157 31.828 31.700 -0.049 0.000 0.944 84 I N 2.681 123.114 120.570 -0.228 0.000 3.158 84 I HA 0.549 4.719 4.170 -0.000 0.000 0.344 84 I C 0.379 176.398 176.117 -0.163 0.000 1.459 84 I CA -0.344 60.806 61.300 -0.251 0.000 0.956 84 I CB -0.017 37.849 38.000 -0.223 0.000 1.793 84 I HN 0.498 nan 8.210 nan 0.000 0.522 85 G N 0.990 109.708 108.800 -0.137 0.000 2.339 85 G HA2 0.295 4.255 3.960 -0.000 0.000 0.381 85 G HA3 0.295 4.255 3.960 -0.000 0.000 0.381 85 G C -1.021 173.825 174.900 -0.089 0.000 1.400 85 G CA -0.423 44.613 45.100 -0.107 0.000 1.002 85 G HN 0.662 nan 8.290 nan 0.000 0.633 86 C N -0.668 118.583 119.300 -0.083 0.000 3.044 86 C HA 1.066 5.526 4.460 -0.000 0.000 0.315 86 C C -0.328 174.612 174.990 -0.083 0.000 1.320 86 C CA -0.489 58.483 59.018 -0.077 0.000 1.582 86 C CB 1.400 29.096 27.740 -0.073 0.000 2.039 86 C HN 1.566 nan 8.230 nan 0.000 0.466 87 K N -0.245 120.104 120.400 -0.085 0.000 2.556 87 K HA 0.875 5.195 4.320 -0.000 0.000 0.289 87 K C -2.278 174.258 176.600 -0.106 0.000 1.040 87 K CA -0.676 55.553 56.287 -0.097 0.000 0.894 87 K CB 1.886 34.333 32.500 -0.088 0.000 1.547 87 K HN 0.781 nan 8.250 nan 0.000 0.417 88 V N 1.144 120.982 119.914 -0.127 0.000 2.823 88 V HA 0.285 4.405 4.120 -0.000 0.000 0.296 88 V C -1.423 174.574 176.094 -0.161 0.000 1.250 88 V CA -0.587 61.627 62.300 -0.142 0.000 0.939 88 V CB 2.357 34.078 31.823 -0.170 0.000 1.062 88 V HN 0.926 nan 8.190 nan 0.000 0.433 89 T N 6.527 120.999 114.554 -0.137 0.000 2.767 89 T HA 0.605 4.955 4.350 -0.000 0.000 0.288 89 T C -0.588 174.018 174.700 -0.156 0.000 0.963 89 T CA -0.437 61.578 62.100 -0.141 0.000 1.019 89 T CB 0.962 69.766 68.868 -0.107 0.000 0.923 89 T HN 0.191 nan 8.240 nan 0.000 0.468 90 L N 4.296 125.401 121.223 -0.196 0.000 2.295 90 L HA 0.617 4.957 4.340 -0.000 0.000 0.285 90 L C 0.635 177.394 176.870 -0.186 0.000 1.035 90 L CA -0.118 54.603 54.840 -0.198 0.000 0.806 90 L CB 1.097 42.993 42.059 -0.271 0.000 1.214 90 L HN 0.636 nan 8.230 nan 0.000 0.426 91 R N 0.652 121.072 120.500 -0.132 0.000 3.041 91 R HA 0.689 5.029 4.340 -0.000 0.000 0.254 91 R C 0.316 176.595 176.300 -0.036 0.000 1.244 91 R CA -0.543 55.488 56.100 -0.114 0.000 1.023 91 R CB 0.261 30.520 30.300 -0.068 0.000 1.332 91 R HN 0.669 nan 8.270 nan 0.000 0.463 92 G N 1.151 109.975 108.800 0.040 0.000 2.629 92 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.335 92 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.335 92 G C 0.852 175.936 174.900 0.306 0.000 1.347 92 G CA 1.275 46.480 45.100 0.175 0.000 0.979 92 G HN 0.693 nan 8.290 nan 0.000 0.534 93 E N 0.205 120.574 120.200 0.281 0.000 2.031 93 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 93 E C 2.814 179.579 176.600 0.276 0.000 0.994 93 E CA 1.922 58.514 56.400 0.319 0.000 0.800 93 E CB -0.248 29.577 29.700 0.209 0.000 0.752 93 E HN 0.538 nan 8.360 nan 0.000 0.447 94 R N -0.088 120.512 120.500 0.165 0.000 2.133 94 R HA -0.206 4.134 4.340 -0.000 0.000 0.247 94 R C 2.587 178.966 176.300 0.131 0.000 1.151 94 R CA 1.831 58.008 56.100 0.128 0.000 0.971 94 R CB -0.585 29.748 30.300 0.056 0.000 0.866 94 R HN 0.383 nan 8.270 nan 0.000 0.447 95 M N -0.209 119.413 119.600 0.036 0.000 2.117 95 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 95 M C 1.381 177.671 176.300 -0.017 0.000 1.065 95 M CA 1.834 57.070 55.300 -0.108 0.000 1.114 95 M CB -0.126 32.251 32.600 -0.371 0.000 1.361 95 M HN 0.167 nan 8.290 nan 0.000 0.408 96 W N 1.055 122.449 121.300 0.157 0.000 2.409 96 W HA -0.073 4.587 4.660 -0.000 0.000 0.299 96 W C 2.219 178.885 176.519 0.246 0.000 1.203 96 W CA 1.091 58.575 57.345 0.233 0.000 1.298 96 W CB -0.388 29.197 29.460 0.207 0.000 1.127 96 W HN 0.273 nan 8.180 nan 0.000 0.528 97 E N -0.169 120.282 120.200 0.419 0.000 2.097 97 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 97 E C 1.876 178.632 176.600 0.260 0.000 1.000 97 E CA 1.755 58.328 56.400 0.287 0.000 0.804 97 E CB -0.655 29.181 29.700 0.227 0.000 0.740 97 E HN 0.329 nan 8.360 nan 0.000 0.454 98 F N 0.820 120.858 119.950 0.147 0.000 2.084 98 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 98 F C 2.110 178.027 175.800 0.195 0.000 1.111 98 F CA 1.009 59.087 58.000 0.130 0.000 1.224 98 F CB -0.288 38.755 39.000 0.071 0.000 0.991 98 F HN -0.064 nan 8.300 nan 0.000 0.471 99 F N 1.859 121.933 119.950 0.207 0.000 2.115 99 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 99 F C 2.396 178.181 175.800 -0.026 0.000 1.092 99 F CA 2.154 60.188 58.000 0.057 0.000 1.245 99 F CB -1.055 37.941 39.000 -0.007 0.000 0.995 99 F HN 0.300 nan 8.300 nan 0.000 0.481 100 E N 0.345 120.564 120.200 0.031 0.000 2.001 100 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 100 E C 2.365 178.861 176.600 -0.173 0.000 1.002 100 E CA 1.802 58.151 56.400 -0.085 0.000 0.819 100 E CB -0.296 29.435 29.700 0.052 0.000 0.769 100 E HN 0.508 nan 8.360 nan 0.000 0.454 101 R N 0.942 121.361 120.500 -0.136 0.000 2.249 101 R HA -0.127 4.212 4.340 -0.000 0.000 0.230 101 R C 2.497 178.615 176.300 -0.303 0.000 1.121 101 R CA 0.899 56.895 56.100 -0.174 0.000 0.997 101 R CB -0.657 29.587 30.300 -0.093 0.000 0.867 101 R HN 0.276 nan 8.270 nan 0.000 0.465 102 L N 2.258 123.213 121.223 -0.446 0.000 1.976 102 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 102 L C 2.237 178.865 176.870 -0.403 0.000 1.071 102 L CA 2.061 56.609 54.840 -0.485 0.000 0.746 102 L CB -0.360 41.443 42.059 -0.427 0.000 0.890 102 L HN 0.353 nan 8.230 nan 0.000 0.432 103 I N -4.772 115.553 120.570 -0.407 0.000 3.603 103 I HA -0.027 4.143 4.170 -0.000 0.000 0.297 103 I C 2.012 177.950 176.117 -0.298 0.000 1.269 103 I CA 0.343 61.395 61.300 -0.413 0.000 1.361 103 I CB -0.545 37.168 38.000 -0.478 0.000 1.063 103 I HN 0.055 nan 8.210 nan 0.000 0.448 104 T N 2.759 117.159 114.554 -0.255 0.000 2.814 104 T HA 0.144 4.494 4.350 -0.000 0.000 0.254 104 T C 1.827 176.422 174.700 -0.175 0.000 1.037 104 T CA 1.955 63.947 62.100 -0.179 0.000 1.143 104 T CB 0.032 68.819 68.868 -0.134 0.000 0.866 104 T HN 0.574 nan 8.240 nan 0.000 0.431 105 I N -2.417 118.033 120.570 -0.201 0.000 4.774 105 I HA 0.573 4.743 4.170 -0.000 0.000 0.330 105 I C 2.099 178.062 176.117 -0.257 0.000 1.287 105 I CA -0.057 61.131 61.300 -0.186 0.000 1.311 105 I CB -0.056 37.868 38.000 -0.127 0.000 1.315 105 I HN 0.084 nan 8.210 nan 0.000 0.459 106 A N 1.603 124.218 122.820 -0.343 0.000 1.901 106 A HA 0.177 4.497 4.320 -0.000 0.000 0.210 106 A C 2.223 179.455 177.584 -0.588 0.000 1.208 106 A CA 1.089 52.824 52.037 -0.503 0.000 0.644 106 A CB -0.658 17.918 19.000 -0.707 0.000 0.863 106 A HN 0.149 nan 8.150 nan 0.000 0.454 107 V N 1.030 120.594 119.914 -0.583 0.000 2.469 107 V HA -0.155 3.965 4.120 -0.000 0.000 0.251 107 V C -0.420 175.056 176.094 -1.030 0.000 1.064 107 V CA 2.528 64.386 62.300 -0.737 0.000 1.066 107 V CB -1.211 30.227 31.823 -0.642 0.000 0.667 107 V HN 0.370 nan 8.190 nan 0.000 0.461 108 P HA -0.156 nan 4.420 nan 0.000 0.214 108 P C 1.538 178.586 177.300 -0.421 0.000 1.163 108 P CA 1.300 64.120 63.100 -0.466 0.000 0.883 108 P CB -0.127 31.438 31.700 -0.226 0.000 0.788 109 R N -0.823 119.459 120.500 -0.365 0.000 2.377 109 R HA 0.023 4.363 4.340 -0.000 0.000 0.207 109 R C 0.470 176.611 176.300 -0.266 0.000 1.075 109 R CA 0.140 56.079 56.100 -0.268 0.000 1.035 109 R CB -1.196 28.956 30.300 -0.247 0.000 0.857 109 R HN 0.257 nan 8.270 nan 0.000 0.475 110 I N 1.502 121.848 120.570 -0.374 0.000 2.533 110 I HA -0.092 4.078 4.170 -0.000 0.000 0.284 110 I C 1.053 177.124 176.117 -0.078 0.000 1.109 110 I CA -0.215 60.929 61.300 -0.260 0.000 1.412 110 I CB 0.485 38.267 38.000 -0.363 0.000 1.396 110 I HN 0.234 nan 8.210 nan 0.000 0.543 111 R N 4.503 124.978 120.500 -0.041 0.000 3.420 111 R HA -0.308 4.032 4.340 -0.000 0.000 0.609 111 R C 1.444 177.760 176.300 0.026 0.000 0.241 111 R CA 2.331 58.433 56.100 0.004 0.000 1.874 111 R CB -1.268 29.052 30.300 0.034 0.000 0.810 111 R HN 0.916 nan 8.270 nan 0.000 0.638 112 D N 0.039 120.474 120.400 0.058 0.000 2.183 112 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 112 D C 0.679 177.071 176.300 0.153 0.000 0.962 112 D CA 0.292 54.331 54.000 0.065 0.000 0.849 112 D CB -0.092 40.731 40.800 0.038 0.000 0.978 112 D HN 0.363 nan 8.370 nan 0.000 0.488 113 F N 1.182 121.104 119.950 -0.047 0.000 2.115 113 F HA -0.201 4.326 4.527 -0.000 0.000 0.478 113 F C -0.304 175.474 175.800 -0.036 0.000 1.242 113 F CA -0.134 57.835 58.000 -0.052 0.000 1.540 113 F CB -0.255 38.698 39.000 -0.078 0.000 2.457 113 F HN 0.104 nan 8.300 nan 0.000 0.726 114 R N 3.109 123.319 120.500 -0.483 0.000 2.538 114 R HA 0.640 4.980 4.340 -0.000 0.000 0.372 114 R C 0.542 176.491 176.300 -0.585 0.000 0.950 114 R CA -0.212 55.625 56.100 -0.438 0.000 1.168 114 R CB 0.491 30.688 30.300 -0.171 0.000 1.542 114 R HN 1.893 nan 8.270 nan 0.000 0.536 115 G N 0.740 108.858 108.800 -1.136 0.000 2.650 115 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.686 115 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.686 115 G C -1.154 173.705 174.900 -0.070 0.000 1.205 115 G CA -1.064 43.649 45.100 -0.644 0.000 0.781 115 G HN 0.024 nan 8.290 nan 0.000 0.648 116 L N 0.460 121.761 121.223 0.130 0.000 2.439 116 L HA 0.696 5.036 4.340 -0.000 0.000 0.259 116 L C 1.458 178.550 176.870 0.369 0.000 1.129 116 L CA -0.154 54.840 54.840 0.257 0.000 0.803 116 L CB 1.338 43.564 42.059 0.278 0.000 1.161 116 L HN 0.835 nan 8.230 nan 0.000 0.462 117 S N 0.229 116.161 115.700 0.387 0.000 2.545 117 S HA 0.452 4.922 4.470 -0.000 0.000 0.275 117 S C 0.516 175.429 174.600 0.522 0.000 1.299 117 S CA -0.244 58.173 58.200 0.362 0.000 1.048 117 S CB 1.062 64.387 63.200 0.208 0.000 0.938 117 S HN 0.672 nan 8.310 nan 0.000 0.496 118 A N 4.272 127.293 122.820 0.335 0.000 2.507 118 A HA 0.376 4.696 4.320 -0.000 0.000 0.270 118 A C 1.065 178.717 177.584 0.113 0.000 1.318 118 A CA -0.229 51.855 52.037 0.080 0.000 0.924 118 A CB -0.138 18.687 19.000 -0.292 0.000 1.061 118 A HN 0.848 nan 8.150 nan 0.000 0.516 119 K N -0.471 120.012 120.400 0.138 0.000 2.373 119 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 119 K C 0.383 177.045 176.600 0.103 0.000 1.054 119 K CA 0.131 56.504 56.287 0.144 0.000 1.065 119 K CB 0.750 33.316 32.500 0.110 0.000 0.886 119 K HN 0.227 nan 8.250 nan 0.000 0.546 120 S N 1.908 117.628 115.700 0.034 0.000 4.053 120 S HA 0.143 4.613 4.470 -0.000 0.000 0.184 120 S C -0.888 173.613 174.600 -0.165 0.000 1.324 120 S CA 0.282 58.432 58.200 -0.083 0.000 0.956 120 S CB -0.530 62.514 63.200 -0.261 0.000 1.503 120 S HN 0.066 nan 8.310 nan 0.000 0.440 121 F N 1.790 121.850 119.950 0.182 0.000 2.518 121 F HA 0.262 4.789 4.527 -0.000 0.000 0.323 121 F C 0.972 176.819 175.800 0.078 0.000 1.129 121 F CA -2.160 55.932 58.000 0.154 0.000 0.920 121 F CB 1.353 40.428 39.000 0.124 0.000 1.160 121 F HN 0.196 nan 8.300 nan 0.000 0.440 122 D N 0.790 121.352 120.400 0.270 0.000 2.389 122 D HA -0.032 4.608 4.640 -0.000 0.000 0.221 122 D C 1.584 177.953 176.300 0.115 0.000 0.974 122 D CA 1.178 55.263 54.000 0.142 0.000 0.923 122 D CB -0.068 40.791 40.800 0.098 0.000 0.892 122 D HN 0.865 nan 8.370 nan 0.000 0.518 123 G N 0.444 109.328 108.800 0.140 0.000 2.157 123 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 123 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 123 G C 0.710 175.620 174.900 0.017 0.000 0.982 123 G CA 0.049 45.189 45.100 0.068 0.000 0.650 123 G HN 0.466 nan 8.290 nan 0.000 0.527 124 R N -0.641 119.871 120.500 0.019 0.000 2.599 124 R HA 0.440 4.780 4.340 -0.000 0.000 0.451 124 R C 1.313 177.588 176.300 -0.042 0.000 0.988 124 R CA 0.300 56.387 56.100 -0.022 0.000 1.085 124 R CB 0.536 30.830 30.300 -0.010 0.000 1.452 124 R HN 1.303 nan 8.270 nan 0.000 0.596 125 G N 1.306 110.049 108.800 -0.095 0.000 2.176 125 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 125 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 125 G C -0.509 174.412 174.900 0.035 0.000 1.024 125 G CA -0.153 44.838 45.100 -0.182 0.000 0.755 125 G HN 0.377 nan 8.290 nan 0.000 0.507 126 N N -0.956 117.878 118.700 0.224 0.000 2.284 126 N HA 0.483 5.223 4.740 -0.000 0.000 0.300 126 N C 0.229 176.036 175.510 0.496 0.000 1.047 126 N CA -0.688 52.531 53.050 0.282 0.000 0.821 126 N CB 1.988 40.551 38.487 0.127 0.000 1.337 126 N HN 0.041 nan 8.380 nan 0.000 0.482 127 Y N 2.230 122.653 120.300 0.205 0.000 2.362 127 Y HA 0.109 4.659 4.550 -0.000 0.000 0.258 127 Y C 0.207 176.088 175.900 -0.033 0.000 1.048 127 Y CA 0.487 58.591 58.100 0.007 0.000 1.070 127 Y CB -0.201 38.232 38.460 -0.044 0.000 1.028 127 Y HN 0.636 nan 8.280 nan 0.000 0.475 128 S N -0.106 115.468 115.700 -0.210 0.000 2.881 128 S HA -0.053 4.417 4.470 -0.000 0.000 0.852 128 S C -0.785 173.460 174.600 -0.592 0.000 0.877 128 S CA 0.512 58.534 58.200 -0.297 0.000 1.464 128 S CB -1.860 61.242 63.200 -0.163 0.000 1.049 128 S HN 0.629 nan 8.310 nan 0.000 0.322 129 M N 0.977 120.353 119.600 -0.373 0.000 2.520 129 M HA 0.863 5.343 4.480 -0.000 0.000 0.283 129 M C 0.008 176.251 176.300 -0.094 0.000 1.237 129 M CA -0.674 54.458 55.300 -0.281 0.000 0.885 129 M CB 1.707 34.146 32.600 -0.269 0.000 1.727 129 M HN 0.604 nan 8.290 nan 0.000 0.468 130 G N 0.219 108.985 108.800 -0.057 0.000 2.477 130 G HA2 0.551 4.511 3.960 -0.000 0.000 0.304 130 G HA3 0.551 4.511 3.960 -0.000 0.000 0.304 130 G C 0.400 175.310 174.900 0.016 0.000 1.175 130 G CA -0.363 44.729 45.100 -0.012 0.000 0.907 130 G HN 1.254 nan 8.290 nan 0.000 0.509 131 V N -2.365 117.571 119.914 0.038 0.000 3.572 131 V HA 0.299 4.419 4.120 -0.000 0.000 0.260 131 V C 0.718 176.825 176.094 0.022 0.000 1.324 131 V CA 0.301 62.624 62.300 0.038 0.000 1.068 131 V CB -0.732 31.158 31.823 0.113 0.000 0.837 131 V HN 0.871 nan 8.190 nan 0.000 0.450 132 R N 2.153 122.671 120.500 0.029 0.000 2.865 132 R HA -0.201 4.139 4.340 -0.000 0.000 0.269 132 R C 0.089 176.403 176.300 0.024 0.000 0.915 132 R CA 1.351 57.464 56.100 0.022 0.000 0.715 132 R CB -2.471 27.837 30.300 0.014 0.000 1.735 132 R HN 1.114 nan 8.270 nan 0.000 0.506 133 E N 0.048 120.273 120.200 0.041 0.000 7.503 133 E HA -0.178 4.172 4.350 -0.000 0.000 0.240 133 E C 0.288 176.932 176.600 0.072 0.000 0.847 133 E CA 0.425 56.856 56.400 0.051 0.000 1.600 133 E CB 0.259 29.981 29.700 0.036 0.000 0.902 133 E HN 0.602 nan 8.360 nan 0.000 0.263 134 Q N 4.706 124.585 119.800 0.131 0.000 1.015 134 Q HA 0.067 4.407 4.340 -0.000 0.000 0.859 134 Q C 1.993 178.077 176.000 0.140 0.000 0.874 134 Q CA 1.187 57.137 55.803 0.245 0.000 0.863 134 Q CB -0.250 28.685 28.738 0.329 0.000 1.657 134 Q HN 0.977 nan 8.270 nan 0.000 0.185 135 I N -0.060 120.625 120.570 0.192 0.000 4.270 135 I HA -0.447 3.723 4.170 -0.000 0.000 0.084 135 I C 1.999 178.131 176.117 0.025 0.000 0.554 135 I CA 1.707 63.089 61.300 0.138 0.000 1.128 135 I CB -1.369 36.718 38.000 0.146 0.000 1.004 135 I HN 0.706 nan 8.210 nan 0.000 0.177 136 I N -0.676 119.827 120.570 -0.111 0.000 2.367 136 I HA -0.240 3.930 4.170 -0.000 0.000 0.256 136 I C 0.923 176.817 176.117 -0.371 0.000 1.132 136 I CA 1.458 62.573 61.300 -0.307 0.000 1.397 136 I CB -0.832 36.880 38.000 -0.481 0.000 1.074 136 I HN 0.043 nan 8.210 nan 0.000 0.435 137 F N 2.935 122.859 119.950 -0.043 0.000 2.471 137 F HA 0.299 4.826 4.527 -0.000 0.000 0.365 137 F C -1.267 174.525 175.800 -0.015 0.000 1.095 137 F CA -2.288 55.693 58.000 -0.032 0.000 1.174 137 F CB -0.014 38.990 39.000 0.007 0.000 1.105 137 F HN -0.212 nan 8.300 nan 0.000 0.535 138 P HA -0.170 nan 4.420 nan 0.000 0.218 138 P C 1.088 178.443 177.300 0.093 0.000 1.148 138 P CA 1.282 64.424 63.100 0.070 0.000 0.822 138 P CB 0.262 31.984 31.700 0.035 0.000 0.784 139 E N -0.797 119.476 120.200 0.122 0.000 2.204 139 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 139 E C 0.528 177.175 176.600 0.078 0.000 0.990 139 E CA 0.533 56.985 56.400 0.086 0.000 0.821 139 E CB -0.800 28.944 29.700 0.073 0.000 0.750 139 E HN 0.215 nan 8.360 nan 0.000 0.477 140 I N 2.094 122.730 120.570 0.110 0.000 2.517 140 I HA -0.037 4.133 4.170 -0.000 0.000 0.285 140 I C 0.018 176.194 176.117 0.098 0.000 1.106 140 I CA -0.316 61.042 61.300 0.095 0.000 1.402 140 I CB 0.383 38.458 38.000 0.126 0.000 1.399 140 I HN -0.137 nan 8.210 nan 0.000 0.535 141 D N 5.347 125.789 120.400 0.070 0.000 2.359 141 D HA -0.067 4.573 4.640 -0.000 0.000 0.250 141 D C 0.956 177.310 176.300 0.089 0.000 1.264 141 D CA 0.068 54.113 54.000 0.075 0.000 0.911 141 D CB 0.224 41.049 40.800 0.042 0.000 1.056 141 D HN 0.439 nan 8.370 nan 0.000 0.499 142 Y N 3.464 123.771 120.300 0.012 0.000 2.228 142 Y HA -0.245 4.305 4.550 -0.000 0.000 0.285 142 Y C 1.329 177.233 175.900 0.006 0.000 1.178 142 Y CA 1.817 59.923 58.100 0.009 0.000 1.202 142 Y CB 0.215 38.677 38.460 0.003 0.000 0.974 142 Y HN 0.444 nan 8.280 nan 0.000 0.527 143 D N -0.488 119.923 120.400 0.017 0.000 2.363 143 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 143 D C 1.261 177.510 176.300 -0.085 0.000 0.994 143 D CA 0.748 54.718 54.000 -0.049 0.000 0.890 143 D CB 0.090 40.909 40.800 0.031 0.000 0.906 143 D HN 0.316 nan 8.370 nan 0.000 0.530 144 K N 0.898 121.254 120.400 -0.073 0.000 2.414 144 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 144 K C 0.661 177.213 176.600 -0.080 0.000 1.026 144 K CA -0.116 56.135 56.287 -0.060 0.000 1.108 144 K CB 1.043 33.528 32.500 -0.025 0.000 0.855 144 K HN 0.079 nan 8.250 nan 0.000 0.517 145 V N -0.530 119.299 119.914 -0.141 0.000 3.432 145 V HA 0.116 4.236 4.120 -0.000 0.000 0.304 145 V C 0.345 176.371 176.094 -0.114 0.000 1.107 145 V CA 0.364 62.582 62.300 -0.136 0.000 1.153 145 V CB 0.613 32.296 31.823 -0.233 0.000 1.072 145 V HN 0.202 nan 8.190 nan 0.000 0.485 146 D N 0.424 120.775 120.400 -0.082 0.000 2.583 146 D HA 0.281 4.921 4.640 -0.000 0.000 0.282 146 D C 0.085 176.356 176.300 -0.048 0.000 1.485 146 D CA -0.087 53.875 54.000 -0.063 0.000 0.834 146 D CB 0.846 41.618 40.800 -0.046 0.000 1.258 146 D HN 0.702 nan 8.370 nan 0.000 0.470 147 R N 0.178 120.650 120.500 -0.048 0.000 3.429 147 R HA -0.006 4.334 4.340 -0.000 0.000 0.277 147 R C 0.279 176.573 176.300 -0.012 0.000 0.978 147 R CA -0.191 55.893 56.100 -0.027 0.000 0.891 147 R CB 0.067 30.356 30.300 -0.020 0.000 1.299 147 R HN -0.199 nan 8.270 nan 0.000 0.541 148 V N 1.069 120.986 119.914 0.005 0.000 2.427 148 V HA 0.064 4.184 4.120 -0.000 0.000 0.248 148 V C 1.865 177.975 176.094 0.028 0.000 1.051 148 V CA 1.947 64.263 62.300 0.027 0.000 1.048 148 V CB -0.817 31.025 31.823 0.032 0.000 0.666 148 V HN 1.014 nan 8.190 nan 0.000 0.456 149 R N 1.009 121.517 120.500 0.014 0.000 1.368 149 R HA -0.207 4.133 4.340 -0.000 0.000 0.041 149 R C 1.030 177.340 176.300 0.016 0.000 0.958 149 R CA 2.332 58.437 56.100 0.009 0.000 1.925 149 R CB -1.814 28.490 30.300 0.007 0.000 0.221 149 R HN 2.169 nan 8.270 nan 0.000 0.717 150 G N -0.144 108.678 108.800 0.037 0.000 2.728 150 G HA2 0.083 4.043 3.960 -0.000 0.000 0.686 150 G HA3 0.083 4.043 3.960 -0.000 0.000 0.686 150 G C -0.525 174.398 174.900 0.037 0.000 1.337 150 G CA 0.045 45.174 45.100 0.048 0.000 0.861 150 G HN 1.085 nan 8.290 nan 0.000 0.597 151 L N -1.524 119.735 121.223 0.060 0.000 2.183 151 L HA 1.078 5.418 4.340 -0.000 0.000 0.253 151 L C -0.600 176.290 176.870 0.034 0.000 1.048 151 L CA -0.730 54.130 54.840 0.034 0.000 0.890 151 L CB 2.090 44.169 42.059 0.034 0.000 1.476 151 L HN 0.823 nan 8.230 nan 0.000 0.455 152 D N 0.387 120.792 120.400 0.009 0.000 2.616 152 D HA 0.431 5.071 4.640 -0.000 0.000 0.238 152 D C -0.710 175.587 176.300 -0.006 0.000 1.354 152 D CA -0.175 53.826 54.000 0.002 0.000 0.970 152 D CB 1.302 42.086 40.800 -0.027 0.000 1.369 152 D HN 0.732 nan 8.370 nan 0.000 0.585 153 I N -0.467 120.124 120.570 0.035 0.000 2.499 153 I HA 0.767 4.937 4.170 -0.000 0.000 0.296 153 I C 0.171 176.293 176.117 0.009 0.000 0.992 153 I CA -0.342 60.981 61.300 0.038 0.000 1.297 153 I CB 1.972 40.071 38.000 0.165 0.000 1.410 153 I HN 0.370 nan 8.210 nan 0.000 0.507 154 T N 4.830 119.380 114.554 -0.007 0.000 2.916 154 T HA 0.679 5.029 4.350 -0.000 0.000 0.298 154 T C -0.897 173.807 174.700 0.007 0.000 1.031 154 T CA -0.577 61.519 62.100 -0.007 0.000 0.993 154 T CB 0.912 69.757 68.868 -0.037 0.000 1.045 154 T HN 0.588 nan 8.240 nan 0.000 0.454 155 I N 3.939 124.550 120.570 0.069 0.000 2.321 155 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 155 I C 0.317 176.426 176.117 -0.013 0.000 0.998 155 I CA -0.542 60.749 61.300 -0.015 0.000 1.227 155 I CB 1.856 39.844 38.000 -0.021 0.000 1.368 155 I HN 0.671 nan 8.210 nan 0.000 0.466 156 T N 4.282 118.783 114.554 -0.089 0.000 2.744 156 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 156 T C 0.133 174.773 174.700 -0.099 0.000 0.957 156 T CA -0.545 61.515 62.100 -0.067 0.000 1.002 156 T CB 0.921 69.743 68.868 -0.076 0.000 0.919 156 T HN 0.710 nan 8.240 nan 0.000 0.468 157 T N -1.117 113.403 114.554 -0.056 0.000 2.907 157 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 157 T C 1.126 175.798 174.700 -0.047 0.000 1.043 157 T CA -0.722 61.340 62.100 -0.063 0.000 1.003 157 T CB 1.564 70.411 68.868 -0.034 0.000 1.084 157 T HN 0.467 nan 8.240 nan 0.000 0.483 158 T N -0.072 114.457 114.554 -0.042 0.000 3.361 158 T HA 0.396 4.746 4.350 -0.000 0.000 0.251 158 T C 0.889 175.555 174.700 -0.056 0.000 1.131 158 T CA -0.116 61.959 62.100 -0.043 0.000 1.001 158 T CB -1.031 67.819 68.868 -0.031 0.000 1.003 158 T HN 1.025 nan 8.240 nan 0.000 0.558 159 A N 1.008 123.795 122.820 -0.055 0.000 2.445 159 A HA 0.494 4.814 4.320 -0.000 0.000 0.242 159 A C 1.260 178.784 177.584 -0.101 0.000 1.075 159 A CA -0.519 51.465 52.037 -0.087 0.000 0.777 159 A CB 0.473 19.413 19.000 -0.100 0.000 1.013 159 A HN 0.321 nan 8.150 nan 0.000 0.493 160 K N 0.730 121.054 120.400 -0.127 0.000 2.078 160 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 160 K C 1.128 177.666 176.600 -0.104 0.000 1.043 160 K CA 1.539 57.760 56.287 -0.110 0.000 0.960 160 K CB -0.123 32.305 32.500 -0.120 0.000 0.761 160 K HN 0.837 nan 8.250 nan 0.000 0.448 161 S N 0.319 115.940 115.700 -0.132 0.000 2.718 161 S HA 0.233 4.703 4.470 -0.000 0.000 0.300 161 S C 0.218 174.702 174.600 -0.194 0.000 1.117 161 S CA -0.474 57.648 58.200 -0.129 0.000 1.002 161 S CB 1.499 64.629 63.200 -0.117 0.000 1.092 161 S HN 0.196 nan 8.310 nan 0.000 0.542 162 D N -0.167 120.096 120.400 -0.228 0.000 2.305 162 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 162 D C 1.417 177.463 176.300 -0.422 0.000 0.974 162 D CA 0.779 54.489 54.000 -0.484 0.000 0.871 162 D CB -0.590 39.895 40.800 -0.525 0.000 0.947 162 D HN 0.694 nan 8.370 nan 0.000 0.516 163 E N 1.785 121.868 120.200 -0.196 0.000 2.095 163 E HA -0.349 4.001 4.350 -0.000 0.000 0.212 163 E C 1.689 178.251 176.600 -0.063 0.000 1.044 163 E CA 2.229 58.580 56.400 -0.082 0.000 0.857 163 E CB -0.286 29.400 29.700 -0.025 0.000 0.764 163 E HN 0.462 nan 8.360 nan 0.000 0.462 164 E N -0.592 119.519 120.200 -0.149 0.000 2.031 164 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 164 E C 2.238 178.781 176.600 -0.094 0.000 0.994 164 E CA 0.880 57.193 56.400 -0.145 0.000 0.800 164 E CB -0.531 29.002 29.700 -0.279 0.000 0.752 164 E HN 0.513 nan 8.360 nan 0.000 0.447 165 G N 1.392 110.036 108.800 -0.259 0.000 2.469 165 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 165 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 165 G C 1.565 176.301 174.900 -0.274 0.000 1.150 165 G CA 1.039 45.956 45.100 -0.304 0.000 0.763 165 G HN 0.101 nan 8.290 nan 0.000 0.561 166 R N 0.480 120.689 120.500 -0.485 0.000 2.080 166 R HA -0.038 4.302 4.340 -0.000 0.000 0.236 166 R C 2.963 179.276 176.300 0.021 0.000 1.137 166 R CA 1.654 57.657 56.100 -0.163 0.000 0.943 166 R CB -0.492 29.702 30.300 -0.176 0.000 0.846 166 R HN 0.289 nan 8.270 nan 0.000 0.431 167 A N 0.928 123.782 122.820 0.056 0.000 1.948 167 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 167 A C 2.015 179.728 177.584 0.214 0.000 1.177 167 A CA 1.577 53.705 52.037 0.150 0.000 0.636 167 A CB -0.688 18.470 19.000 0.264 0.000 0.815 167 A HN 0.413 nan 8.150 nan 0.000 0.449 168 L N -1.026 120.333 121.223 0.227 0.000 1.994 168 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 168 L C 2.150 179.320 176.870 0.500 0.000 1.071 168 L CA 1.841 56.884 54.840 0.338 0.000 0.745 168 L CB -0.653 41.575 42.059 0.282 0.000 0.892 168 L HN 0.258 nan 8.230 nan 0.000 0.431 169 L N -0.059 121.409 121.223 0.408 0.000 2.072 169 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 169 L C 2.728 179.986 176.870 0.647 0.000 1.079 169 L CA 1.828 56.957 54.840 0.482 0.000 0.752 169 L CB -1.723 40.355 42.059 0.031 0.000 0.906 169 L HN 0.348 nan 8.230 nan 0.000 0.436 170 A N -0.204 122.928 122.820 0.520 0.000 1.903 170 A HA -0.304 4.015 4.320 -0.000 0.000 0.219 170 A C 2.488 180.297 177.584 0.375 0.000 1.191 170 A CA 2.319 54.620 52.037 0.439 0.000 0.638 170 A CB -1.109 18.026 19.000 0.226 0.000 0.823 170 A HN 0.417 nan 8.150 nan 0.000 0.451 171 A N -1.356 121.643 122.820 0.298 0.000 2.032 171 A HA 0.115 4.434 4.320 -0.000 0.000 0.221 171 A C 0.814 178.488 177.584 0.150 0.000 1.165 171 A CA 0.913 53.034 52.037 0.140 0.000 0.645 171 A CB -0.599 18.400 19.000 -0.001 0.000 0.807 171 A HN 0.413 nan 8.150 nan 0.000 0.453 172 F N -0.462 119.741 119.950 0.421 0.000 2.380 172 F HA 0.294 4.821 4.527 -0.000 0.000 0.321 172 F C 1.247 177.230 175.800 0.304 0.000 1.103 172 F CA -0.776 57.478 58.000 0.422 0.000 1.067 172 F CB 0.377 39.631 39.000 0.423 0.000 1.265 172 F HN -0.009 nan 8.300 nan 0.000 0.517 173 D N 0.433 121.048 120.400 0.359 0.000 2.191 173 D HA -0.281 4.359 4.640 -0.000 0.000 0.195 173 D C 0.735 177.184 176.300 0.248 0.000 1.003 173 D CA 1.168 55.289 54.000 0.202 0.000 0.867 173 D CB -0.649 40.188 40.800 0.061 0.000 0.926 173 D HN 0.337 nan 8.370 nan 0.000 0.450 174 F N 1.453 121.464 119.950 0.101 0.000 1.902 174 F HA -0.228 4.299 4.527 -0.000 0.000 0.465 174 F C -1.289 174.451 175.800 -0.101 0.000 0.847 174 F CA -0.803 57.163 58.000 -0.057 0.000 0.970 174 F CB 0.114 39.084 39.000 -0.050 0.000 0.751 174 F HN -0.026 nan 8.300 nan 0.000 0.497 175 P HA -0.225 nan 4.420 nan 0.000 0.205 175 P C 0.263 177.639 177.300 0.128 0.000 1.046 175 P CA 2.108 65.166 63.100 -0.070 0.000 0.968 175 P CB -0.061 31.603 31.700 -0.060 0.000 0.753 176 F N -4.685 115.386 119.950 0.202 0.000 2.182 176 F HA -0.250 4.277 4.527 -0.000 0.000 0.318 176 F C 1.402 177.241 175.800 0.066 0.000 0.197 176 F CA -0.220 57.896 58.000 0.193 0.000 0.911 176 F CB -0.750 38.387 39.000 0.229 0.000 4.132 176 F HN -0.006 nan 8.300 nan 0.000 0.140 177 R N 0.000 120.686 120.500 0.310 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.181 56.100 0.135 0.000 0.921 177 R CB 0.000 30.366 30.300 0.111 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535