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 3g5i_1_B DATA FIRST_RESID 1 DATA SEQUENCE SALPILLDCD PGHDDAIAIV LALASPELDV KAITSSAGNQ TPEKTLRNVL DATA SEQUENCE RMLTLLNRTD IPVAGGAVKP LMRELXXXXX XXXXXGLDGP ALPEPTFAPQ DATA SEQUENCE NCTAVELMAK TLRESAEPVT IVSTGPQTNV ALLLNSHPEL HSKIARIVIM DATA SEQUENCE GGAMGLGNWT PAAEFNIYVD PEAAEIVFQS GIPVVMAGLD VTHKAQIHVE DATA SEQUENCE DTERFRAIGN PVSTIVAELL DFFLXXXXXX KWGFVGAPLH DPCTIAWLLK DATA SEQUENCE PELFTSVERW VGVETQGKYT QGMTVVDYYY LTGNKPNATV MVDVDRQGFV DATA SEQUENCE DLLADRLKFY A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.017 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 A N 2.364 125.173 122.820 -0.018 0.000 2.520 2 A HA 0.575 4.895 4.320 -0.000 0.000 0.235 2 A C 0.039 177.610 177.584 -0.021 0.000 1.065 2 A CA -0.042 51.981 52.037 -0.022 0.000 0.764 2 A CB -0.138 18.848 19.000 -0.023 0.000 1.002 2 A HN 0.934 nan 8.150 nan 0.000 0.502 3 L N 4.536 125.745 121.223 -0.024 0.000 2.369 3 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 3 L C -1.911 174.949 176.870 -0.017 0.000 1.108 3 L CA -1.458 53.370 54.840 -0.020 0.000 0.852 3 L CB 0.710 42.756 42.059 -0.021 0.000 1.169 3 L HN 0.445 nan 8.230 nan 0.000 0.452 4 P HA 0.175 nan 4.420 nan 0.000 0.276 4 P C -0.927 176.365 177.300 -0.013 0.000 1.243 4 P CA 0.008 63.100 63.100 -0.014 0.000 0.768 4 P CB 0.619 32.311 31.700 -0.013 0.000 0.856 5 I N 1.445 122.007 120.570 -0.014 0.000 2.647 5 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 5 I C -1.533 174.575 176.117 -0.015 0.000 1.078 5 I CA -1.774 59.518 61.300 -0.013 0.000 1.048 5 I CB 2.254 40.249 38.000 -0.008 0.000 1.239 5 I HN 0.074 nan 8.210 nan 0.000 0.421 6 L N 5.895 127.107 121.223 -0.018 0.000 2.272 6 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 6 L C -0.765 176.094 176.870 -0.019 0.000 1.032 6 L CA -0.777 54.052 54.840 -0.019 0.000 0.810 6 L CB 1.698 43.741 42.059 -0.026 0.000 1.205 6 L HN 0.524 nan 8.230 nan 0.000 0.422 7 L N 3.689 124.904 121.223 -0.013 0.000 2.287 7 L HA 0.448 4.788 4.340 -0.000 0.000 0.287 7 L C -0.844 176.018 176.870 -0.013 0.000 1.022 7 L CA 0.064 54.896 54.840 -0.013 0.000 0.814 7 L CB 1.479 43.535 42.059 -0.006 0.000 1.217 7 L HN 0.480 nan 8.230 nan 0.000 0.420 8 D N 4.317 124.704 120.400 -0.021 0.000 2.492 8 D HA 0.669 5.309 4.640 -0.000 0.000 0.248 8 D C -1.008 175.281 176.300 -0.019 0.000 1.101 8 D CA -0.152 53.835 54.000 -0.021 0.000 0.840 8 D CB 0.979 41.760 40.800 -0.032 0.000 1.209 8 D HN 0.836 nan 8.370 nan 0.000 0.524 9 C N 2.197 121.490 119.300 -0.012 0.000 3.320 9 C HA 0.777 5.237 4.460 -0.000 0.000 0.335 9 C C -1.689 173.301 174.990 0.000 0.000 1.430 9 C CA -0.890 58.125 59.018 -0.005 0.000 1.271 9 C CB 1.665 29.404 27.740 -0.002 0.000 1.609 9 C HN 0.646 nan 8.230 nan 0.000 0.457 10 D N -1.001 119.405 120.400 0.010 0.000 2.656 10 D HA 0.367 5.007 4.640 -0.000 0.000 0.303 10 D C -3.056 173.255 176.300 0.018 0.000 1.199 10 D CA -1.208 52.802 54.000 0.017 0.000 0.797 10 D CB 0.278 41.100 40.800 0.036 0.000 1.170 10 D HN 0.388 nan 8.370 nan 0.000 0.509 11 P HA 0.400 nan 4.420 nan 0.000 0.271 11 P C 0.699 177.992 177.300 -0.012 0.000 1.220 11 P CA 0.725 63.821 63.100 -0.007 0.000 0.768 11 P CB 0.851 32.533 31.700 -0.030 0.000 0.848 12 G N 2.661 111.468 108.800 0.011 0.000 3.445 12 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.680 12 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.680 12 G C 0.377 175.316 174.900 0.065 0.000 0.972 12 G CA -0.527 44.617 45.100 0.074 0.000 0.798 12 G HN 0.548 nan 8.290 nan 0.000 0.461 13 H N 1.369 120.453 119.070 0.024 0.000 2.319 13 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 13 H C 2.486 177.816 175.328 0.002 0.000 1.092 13 H CA 2.430 58.492 56.048 0.023 0.000 1.302 13 H CB 0.193 30.004 29.762 0.081 0.000 1.373 13 H HN 0.729 nan 8.280 nan 0.000 0.497 14 D N 0.358 120.837 120.400 0.132 0.000 2.149 14 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 14 D C 1.182 177.513 176.300 0.051 0.000 0.972 14 D CA 1.150 55.191 54.000 0.069 0.000 0.835 14 D CB -0.588 40.246 40.800 0.057 0.000 0.966 14 D HN 0.387 nan 8.370 nan 0.000 0.476 15 D N 1.815 122.241 120.400 0.044 0.000 2.106 15 D HA -0.130 4.510 4.640 -0.000 0.000 0.191 15 D C 2.271 178.574 176.300 0.006 0.000 0.997 15 D CA 2.375 56.389 54.000 0.023 0.000 0.834 15 D CB -0.342 40.467 40.800 0.016 0.000 0.956 15 D HN 0.331 nan 8.370 nan 0.000 0.448 16 A N 0.595 123.411 122.820 -0.008 0.000 1.892 16 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 16 A C 2.254 179.816 177.584 -0.037 0.000 1.188 16 A CA 1.414 53.431 52.037 -0.035 0.000 0.631 16 A CB -0.978 17.979 19.000 -0.071 0.000 0.822 16 A HN 0.249 nan 8.150 nan 0.000 0.447 17 I N -0.431 120.125 120.570 -0.023 0.000 2.394 17 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 17 I C 2.868 178.965 176.117 -0.034 0.000 1.136 17 I CA 0.871 62.145 61.300 -0.044 0.000 1.425 17 I CB -0.267 37.713 38.000 -0.035 0.000 1.079 17 I HN 0.371 nan 8.210 nan 0.000 0.425 18 A N 1.025 123.845 122.820 -0.001 0.000 1.930 18 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 18 A C 2.283 179.864 177.584 -0.004 0.000 1.175 18 A CA 1.274 53.318 52.037 0.012 0.000 0.627 18 A CB -0.666 18.352 19.000 0.031 0.000 0.815 18 A HN 0.349 nan 8.150 nan 0.000 0.443 19 I N -0.521 120.042 120.570 -0.010 0.000 2.142 19 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 19 I C 2.371 178.480 176.117 -0.013 0.000 1.078 19 I CA 1.242 62.535 61.300 -0.012 0.000 1.343 19 I CB -0.447 37.546 38.000 -0.011 0.000 1.046 19 I HN 0.147 nan 8.210 nan 0.000 0.405 20 V N 0.826 120.720 119.914 -0.033 0.000 2.324 20 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 20 V C 2.413 178.532 176.094 0.042 0.000 1.060 20 V CA 2.021 64.308 62.300 -0.022 0.000 1.042 20 V CB -0.605 31.151 31.823 -0.112 0.000 0.650 20 V HN 0.379 nan 8.190 nan 0.000 0.450 21 L N 0.675 121.886 121.223 -0.020 0.000 2.027 21 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 21 L C 2.467 179.294 176.870 -0.072 0.000 1.074 21 L CA 2.389 57.202 54.840 -0.046 0.000 0.745 21 L CB -1.111 40.917 42.059 -0.051 0.000 0.898 21 L HN 0.218 nan 8.230 nan 0.000 0.433 22 A N -0.608 122.181 122.820 -0.052 0.000 1.883 22 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 22 A C 2.061 179.568 177.584 -0.128 0.000 1.186 22 A CA 2.115 54.111 52.037 -0.069 0.000 0.624 22 A CB -0.926 18.053 19.000 -0.035 0.000 0.822 22 A HN 0.438 nan 8.150 nan 0.000 0.444 23 L N -0.816 120.342 121.223 -0.108 0.000 2.376 23 L HA 0.067 4.407 4.340 -0.000 0.000 0.219 23 L C 2.539 179.071 176.870 -0.563 0.000 1.133 23 L CA 1.346 56.086 54.840 -0.166 0.000 0.816 23 L CB -0.766 41.299 42.059 0.011 0.000 0.933 23 L HN 0.391 nan 8.230 nan 0.000 0.449 24 A N -2.071 120.372 122.820 -0.628 0.000 2.251 24 A HA 0.197 4.517 4.320 -0.000 0.000 0.209 24 A C 0.903 177.967 177.584 -0.866 0.000 1.187 24 A CA 0.125 51.380 52.037 -1.302 0.000 0.823 24 A CB -0.242 18.381 19.000 -0.628 0.000 0.846 24 A HN 0.244 nan 8.150 nan 0.000 0.486 25 S N 1.146 116.544 115.700 -0.504 0.000 2.601 25 S HA 0.407 4.877 4.470 -0.000 0.000 0.312 25 S C -2.393 172.085 174.600 -0.203 0.000 1.107 25 S CA -0.936 57.103 58.200 -0.268 0.000 1.129 25 S CB 1.452 64.556 63.200 -0.160 0.000 0.982 25 S HN 0.181 nan 8.310 nan 0.000 0.469 26 P HA 0.034 nan 4.420 nan 0.000 0.237 26 P C 0.556 177.825 177.300 -0.052 0.000 1.178 26 P CA 0.476 63.533 63.100 -0.071 0.000 0.766 26 P CB 0.119 31.815 31.700 -0.008 0.000 0.876 27 E N -0.421 119.744 120.200 -0.059 0.000 2.268 27 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 27 E C 0.422 176.994 176.600 -0.047 0.000 0.995 27 E CA 0.680 57.051 56.400 -0.048 0.000 0.836 27 E CB -0.399 29.271 29.700 -0.050 0.000 0.763 27 E HN 0.311 nan 8.360 nan 0.000 0.491 28 L N 0.880 122.068 121.223 -0.058 0.000 2.322 28 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 28 L C -0.540 176.302 176.870 -0.048 0.000 1.014 28 L CA -0.960 53.850 54.840 -0.049 0.000 0.815 28 L CB 1.443 43.471 42.059 -0.051 0.000 1.247 28 L HN -0.184 nan 8.230 nan 0.000 0.421 29 D N 2.488 122.867 120.400 -0.034 0.000 2.460 29 D HA 0.240 4.880 4.640 -0.000 0.000 0.232 29 D C -0.673 175.613 176.300 -0.024 0.000 1.079 29 D CA -0.365 53.618 54.000 -0.028 0.000 0.864 29 D CB 1.587 42.374 40.800 -0.021 0.000 1.048 29 D HN 0.084 nan 8.370 nan 0.000 0.523 30 V N 6.283 126.181 119.914 -0.026 0.000 2.421 30 V HA 0.028 4.148 4.120 -0.000 0.000 0.271 30 V C 1.594 177.680 176.094 -0.013 0.000 1.031 30 V CA -0.066 62.223 62.300 -0.018 0.000 1.032 30 V CB 0.853 32.665 31.823 -0.018 0.000 1.009 30 V HN 0.419 nan 8.190 nan 0.000 0.477 31 K N 3.592 123.985 120.400 -0.011 0.000 2.167 31 K HA 0.275 4.595 4.320 -0.000 0.000 0.203 31 K C 0.605 177.203 176.600 -0.002 0.000 1.052 31 K CA 1.102 57.384 56.287 -0.009 0.000 0.956 31 K CB 0.153 32.645 32.500 -0.012 0.000 0.735 31 K HN 0.782 nan 8.250 nan 0.000 0.451 32 A N 0.224 123.044 122.820 0.001 0.000 2.586 32 A HA 0.658 4.978 4.320 -0.000 0.000 0.291 32 A C -1.494 176.099 177.584 0.014 0.000 1.062 32 A CA -0.772 51.273 52.037 0.012 0.000 0.666 32 A CB 0.965 19.970 19.000 0.008 0.000 1.281 32 A HN 0.043 nan 8.150 nan 0.000 0.421 33 I N 1.570 122.156 120.570 0.028 0.000 2.466 33 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 33 I C 0.116 176.245 176.117 0.019 0.000 1.026 33 I CA -0.498 60.816 61.300 0.022 0.000 1.078 33 I CB 2.426 40.446 38.000 0.034 0.000 1.249 33 I HN 0.840 nan 8.210 nan 0.000 0.429 34 T N 1.184 115.741 114.554 0.005 0.000 2.930 34 T HA 0.695 5.045 4.350 -0.000 0.000 0.290 34 T C -0.296 174.400 174.700 -0.006 0.000 1.052 34 T CA -0.830 61.269 62.100 -0.001 0.000 1.017 34 T CB 1.907 70.771 68.868 -0.006 0.000 1.137 34 T HN 0.564 nan 8.240 nan 0.000 0.511 35 S N 0.606 116.300 115.700 -0.010 0.000 2.473 35 S HA 0.742 5.212 4.470 -0.000 0.000 0.307 35 S C -0.104 174.489 174.600 -0.012 0.000 1.094 35 S CA -0.759 57.434 58.200 -0.011 0.000 1.070 35 S CB 1.159 64.350 63.200 -0.015 0.000 1.019 35 S HN 1.133 nan 8.310 nan 0.000 0.480 36 S N 1.783 117.477 115.700 -0.010 0.000 2.718 36 S HA 0.921 5.391 4.470 -0.000 0.000 0.300 36 S C -0.239 174.360 174.600 -0.003 0.000 1.117 36 S CA -0.934 57.259 58.200 -0.013 0.000 1.002 36 S CB 1.233 64.421 63.200 -0.020 0.000 1.092 36 S HN 1.446 nan 8.310 nan 0.000 0.542 37 A N -0.610 122.207 122.820 -0.005 0.000 2.355 37 A HA 0.915 5.235 4.320 -0.000 0.000 0.317 37 A C 0.569 178.161 177.584 0.014 0.000 1.094 37 A CA -0.183 51.860 52.037 0.010 0.000 0.764 37 A CB 1.001 20.003 19.000 0.004 0.000 1.230 37 A HN 1.665 nan 8.150 nan 0.000 0.448 38 G N 0.809 109.650 108.800 0.069 0.000 4.329 38 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.132 38 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.132 38 G C 0.772 175.859 174.900 0.313 0.000 1.654 38 G CA 0.475 45.668 45.100 0.156 0.000 0.966 38 G HN 0.478 nan 8.290 nan 0.000 0.310 39 N N 0.668 119.503 118.700 0.225 0.000 2.137 39 N HA -0.006 4.734 4.740 -0.000 0.000 0.190 39 N C 0.963 176.504 175.510 0.053 0.000 1.017 39 N CA 1.334 54.415 53.050 0.051 0.000 0.859 39 N CB 0.048 38.550 38.487 0.026 0.000 1.002 39 N HN 0.390 nan 8.380 nan 0.000 0.428 40 Q N -1.321 118.519 119.800 0.067 0.000 2.857 40 Q HA 0.202 4.542 4.340 -0.000 0.000 0.319 40 Q C -0.470 175.559 176.000 0.048 0.000 0.963 40 Q CA -0.464 55.371 55.803 0.053 0.000 0.770 40 Q CB 1.234 29.991 28.738 0.032 0.000 1.492 40 Q HN 0.246 nan 8.270 nan 0.000 0.493 41 T N -1.361 113.215 114.554 0.036 0.000 2.855 41 T HA 0.129 4.479 4.350 -0.000 0.000 0.314 41 T C -1.665 173.042 174.700 0.012 0.000 1.077 41 T CA -0.822 61.292 62.100 0.024 0.000 1.095 41 T CB 0.276 69.156 68.868 0.020 0.000 0.987 41 T HN 0.322 nan 8.240 nan 0.000 0.546 42 P HA -0.018 nan 4.420 nan 0.000 0.223 42 P C 0.997 178.290 177.300 -0.012 0.000 1.151 42 P CA 0.878 63.976 63.100 -0.004 0.000 0.787 42 P CB 0.142 31.838 31.700 -0.006 0.000 0.788 43 E N 0.529 120.722 120.200 -0.011 0.000 2.106 43 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 43 E C 2.063 178.648 176.600 -0.024 0.000 0.984 43 E CA 1.308 57.697 56.400 -0.019 0.000 0.806 43 E CB -0.446 29.244 29.700 -0.015 0.000 0.750 43 E HN 0.305 nan 8.360 nan 0.000 0.458 44 K N -0.239 120.151 120.400 -0.016 0.000 2.062 44 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 44 K C 2.336 178.921 176.600 -0.024 0.000 1.051 44 K CA 1.609 57.884 56.287 -0.020 0.000 0.941 44 K CB -0.175 32.319 32.500 -0.009 0.000 0.719 44 K HN 0.274 nan 8.250 nan 0.000 0.440 45 T N 0.653 115.198 114.554 -0.015 0.000 2.788 45 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 45 T C 1.906 176.590 174.700 -0.027 0.000 1.044 45 T CA 0.871 62.962 62.100 -0.016 0.000 1.139 45 T CB -0.333 68.533 68.868 -0.003 0.000 0.867 45 T HN 0.045 nan 8.240 nan 0.000 0.454 46 L N 1.715 122.918 121.223 -0.033 0.000 1.994 46 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 46 L C 2.818 179.647 176.870 -0.068 0.000 1.071 46 L CA 2.000 56.811 54.840 -0.049 0.000 0.745 46 L CB -0.917 41.110 42.059 -0.053 0.000 0.892 46 L HN 0.262 nan 8.230 nan 0.000 0.431 47 R N -0.552 119.908 120.500 -0.067 0.000 2.096 47 R HA -0.231 4.109 4.340 -0.000 0.000 0.240 47 R C 2.026 178.286 176.300 -0.067 0.000 1.139 47 R CA 2.065 58.120 56.100 -0.075 0.000 0.952 47 R CB -0.354 29.911 30.300 -0.059 0.000 0.854 47 R HN 0.491 nan 8.270 nan 0.000 0.436 48 N N -0.003 118.665 118.700 -0.054 0.000 2.188 48 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 48 N C 1.767 177.255 175.510 -0.036 0.000 1.018 48 N CA 1.305 54.323 53.050 -0.053 0.000 0.858 48 N CB -0.279 38.172 38.487 -0.059 0.000 0.989 48 N HN 0.081 nan 8.380 nan 0.000 0.426 49 V N 1.587 121.485 119.914 -0.026 0.000 2.343 49 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 49 V C 2.329 178.445 176.094 0.036 0.000 1.051 49 V CA 1.199 63.501 62.300 0.004 0.000 1.036 49 V CB -0.499 31.327 31.823 0.005 0.000 0.654 49 V HN 0.233 nan 8.190 nan 0.000 0.451 50 L N -0.743 120.463 121.223 -0.029 0.000 2.093 50 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 50 L C 2.785 179.698 176.870 0.073 0.000 1.085 50 L CA 1.527 56.327 54.840 -0.065 0.000 0.755 50 L CB -0.577 41.295 42.059 -0.312 0.000 0.904 50 L HN 0.234 nan 8.230 nan 0.000 0.435 51 R N -0.827 119.680 120.500 0.012 0.000 2.075 51 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 51 R C 2.307 178.625 176.300 0.031 0.000 1.126 51 R CA 1.075 57.185 56.100 0.017 0.000 0.963 51 R CB -0.231 30.053 30.300 -0.028 0.000 0.858 51 R HN 0.264 nan 8.270 nan 0.000 0.435 52 M N 0.669 120.280 119.600 0.018 0.000 2.086 52 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 52 M C 2.360 178.680 176.300 0.033 0.000 1.067 52 M CA 1.517 56.817 55.300 0.000 0.000 1.116 52 M CB -0.841 31.750 32.600 -0.016 0.000 1.348 52 M HN 0.158 nan 8.290 nan 0.000 0.407 53 L N -0.669 120.617 121.223 0.105 0.000 2.083 53 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 53 L C 2.397 179.311 176.870 0.073 0.000 1.083 53 L CA 1.266 56.172 54.840 0.110 0.000 0.752 53 L CB -0.993 41.193 42.059 0.212 0.000 0.899 53 L HN 0.331 nan 8.230 nan 0.000 0.433 54 T N 0.347 115.008 114.554 0.178 0.000 2.652 54 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 54 T C 1.832 176.556 174.700 0.040 0.000 1.039 54 T CA 1.593 63.765 62.100 0.120 0.000 1.153 54 T CB -0.344 68.622 68.868 0.164 0.000 0.863 54 T HN 0.166 nan 8.240 nan 0.000 0.428 55 L N 0.887 122.123 121.223 0.021 0.000 2.012 55 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 55 L C 1.878 178.731 176.870 -0.028 0.000 1.073 55 L CA 1.756 56.584 54.840 -0.020 0.000 0.748 55 L CB -0.545 41.481 42.059 -0.054 0.000 0.891 55 L HN 0.260 nan 8.230 nan 0.000 0.431 56 L N 0.021 121.232 121.223 -0.020 0.000 2.612 56 L HA 0.072 4.412 4.340 -0.000 0.000 0.230 56 L C 0.435 177.359 176.870 0.090 0.000 1.140 56 L CA 0.003 54.855 54.840 0.020 0.000 0.896 56 L CB -0.565 41.510 42.059 0.026 0.000 1.065 56 L HN 0.398 nan 8.230 nan 0.000 0.447 57 N N 1.533 120.251 118.700 0.031 0.000 2.727 57 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 57 N C -0.063 175.437 175.510 -0.017 0.000 1.048 57 N CA 0.680 53.733 53.050 0.005 0.000 0.714 57 N CB -0.619 37.888 38.487 0.032 0.000 0.959 57 N HN 0.325 nan 8.380 nan 0.000 0.544 58 R N 0.018 120.484 120.500 -0.057 0.000 3.026 58 R HA 0.158 4.498 4.340 -0.000 0.000 0.317 58 R C 1.362 177.495 176.300 -0.277 0.000 1.278 58 R CA 0.029 56.068 56.100 -0.101 0.000 1.407 58 R CB -0.423 29.861 30.300 -0.027 0.000 1.368 58 R HN 0.334 nan 8.270 nan 0.000 0.612 59 T N -2.527 111.750 114.554 -0.461 0.000 3.098 59 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 59 T C 1.159 175.484 174.700 -0.624 0.000 1.145 59 T CA 1.044 62.532 62.100 -1.020 0.000 1.092 59 T CB -0.018 68.299 68.868 -0.917 0.000 0.908 59 T HN 0.299 nan 8.240 nan 0.000 0.526 60 D N 1.122 121.342 120.400 -0.301 0.000 2.312 60 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 60 D C 0.667 176.908 176.300 -0.099 0.000 0.964 60 D CA 0.059 53.965 54.000 -0.157 0.000 0.877 60 D CB -0.305 40.439 40.800 -0.093 0.000 0.924 60 D HN 0.460 nan 8.370 nan 0.000 0.515 61 I N 2.845 123.351 120.570 -0.105 0.000 2.352 61 I HA 0.141 4.310 4.170 -0.000 0.000 0.290 61 I C -2.086 174.062 176.117 0.051 0.000 1.036 61 I CA -2.110 59.177 61.300 -0.021 0.000 1.336 61 I CB 1.121 39.117 38.000 -0.007 0.000 1.407 61 I HN -0.251 nan 8.210 nan 0.000 0.497 62 P HA 0.108 nan 4.420 nan 0.000 0.268 62 P C -0.729 176.636 177.300 0.109 0.000 1.204 62 P CA 0.013 63.172 63.100 0.098 0.000 0.768 62 P CB 0.963 32.694 31.700 0.052 0.000 0.842 63 V N 2.479 122.475 119.914 0.137 0.000 2.735 63 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 63 V C 0.030 176.140 176.094 0.027 0.000 1.061 63 V CA -0.683 61.667 62.300 0.083 0.000 0.913 63 V CB 1.857 33.738 31.823 0.096 0.000 1.005 63 V HN 0.798 nan 8.190 nan 0.000 0.428 64 A N 2.554 125.378 122.820 0.007 0.000 2.515 64 A HA 0.904 5.224 4.320 -0.000 0.000 0.298 64 A C -0.124 177.451 177.584 -0.015 0.000 1.059 64 A CA -0.165 51.867 52.037 -0.008 0.000 0.698 64 A CB 1.846 20.846 19.000 -0.001 0.000 1.289 64 A HN 1.148 nan 8.150 nan 0.000 0.404 65 G N -0.021 108.766 108.800 -0.022 0.000 2.400 65 G HA2 0.551 4.511 3.960 -0.000 0.000 0.301 65 G HA3 0.551 4.511 3.960 -0.000 0.000 0.301 65 G C 0.321 175.213 174.900 -0.014 0.000 1.154 65 G CA 0.262 45.349 45.100 -0.021 0.000 0.852 65 G HN 1.193 nan 8.290 nan 0.000 0.511 66 G N -0.214 108.578 108.800 -0.013 0.000 2.782 66 G HA2 0.663 4.623 3.960 -0.000 0.000 0.201 66 G HA3 0.663 4.623 3.960 -0.000 0.000 0.201 66 G C 0.432 175.325 174.900 -0.011 0.000 1.374 66 G CA 0.048 45.142 45.100 -0.010 0.000 1.039 66 G HN 1.126 nan 8.290 nan 0.000 0.576 67 A N -0.912 121.901 122.820 -0.012 0.000 2.520 67 A HA 0.371 4.691 4.320 -0.000 0.000 0.235 67 A C 1.422 178.998 177.584 -0.014 0.000 1.065 67 A CA 0.460 52.489 52.037 -0.013 0.000 0.764 67 A CB 0.556 19.545 19.000 -0.018 0.000 1.002 67 A HN 1.591 nan 8.150 nan 0.000 0.502 68 V N -0.806 119.100 119.914 -0.012 0.000 3.649 68 V HA 0.297 4.417 4.120 -0.000 0.000 0.275 68 V C 0.350 176.437 176.094 -0.011 0.000 1.281 68 V CA 1.182 63.476 62.300 -0.010 0.000 1.143 68 V CB -1.806 30.013 31.823 -0.007 0.000 0.892 68 V HN 0.978 nan 8.190 nan 0.000 0.441 69 K N -1.389 119.001 120.400 -0.018 0.000 2.658 69 K HA 0.602 4.922 4.320 -0.000 0.000 0.293 69 K C -3.469 173.108 176.600 -0.038 0.000 1.026 69 K CA -1.744 54.529 56.287 -0.024 0.000 0.871 69 K CB 0.662 33.151 32.500 -0.017 0.000 1.524 69 K HN -0.108 nan 8.250 nan 0.000 0.400 70 P HA 0.078 nan 4.420 nan 0.000 0.271 70 P C 0.790 178.058 177.300 -0.053 0.000 1.233 70 P CA -0.512 62.547 63.100 -0.068 0.000 0.789 70 P CB 0.445 32.086 31.700 -0.099 0.000 0.951 71 L N 0.199 121.390 121.223 -0.053 0.000 2.013 71 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 71 L C 1.682 178.529 176.870 -0.037 0.000 1.073 71 L CA 2.027 56.843 54.840 -0.040 0.000 0.753 71 L CB -0.501 41.536 42.059 -0.037 0.000 0.890 71 L HN 0.443 nan 8.230 nan 0.000 0.432 72 M N -1.677 117.896 119.600 -0.046 0.000 2.511 72 M HA 0.256 4.736 4.480 -0.000 0.000 0.387 72 M C -0.281 175.990 176.300 -0.048 0.000 1.112 72 M CA 0.064 55.339 55.300 -0.041 0.000 0.921 72 M CB 1.085 33.661 32.600 -0.040 0.000 1.501 72 M HN 0.030 nan 8.290 nan 0.000 0.538 73 R N 0.148 120.614 120.500 -0.056 0.000 2.799 73 R HA 0.469 4.809 4.340 -0.000 0.000 0.270 73 R C -0.691 175.582 176.300 -0.044 0.000 1.010 73 R CA -1.009 55.055 56.100 -0.060 0.000 0.916 73 R CB 1.862 32.100 30.300 -0.103 0.000 1.228 73 R HN -0.035 nan 8.270 nan 0.000 0.469 74 E N 1.286 121.471 120.200 -0.026 0.000 2.390 74 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 74 E C 0.030 176.625 176.600 -0.009 0.000 1.076 74 E CA -0.410 55.986 56.400 -0.007 0.000 0.905 74 E CB 0.714 30.424 29.700 0.017 0.000 0.984 74 E HN 0.206 nan 8.360 nan 0.000 0.427 87 L N 2.234 123.301 121.223 -0.261 0.000 3.025 87 L HA 0.341 4.681 4.340 -0.000 0.000 0.307 87 L C -0.838 175.707 176.870 -0.542 0.000 1.303 87 L CA -0.634 53.849 54.840 -0.594 0.000 0.817 87 L CB 0.814 42.648 42.059 -0.375 0.000 1.227 87 L HN -0.074 nan 8.230 nan 0.000 0.571 88 D N 0.464 120.568 120.400 -0.494 0.000 2.368 88 D HA 0.501 5.141 4.640 -0.000 0.000 0.240 88 D C 1.044 176.882 176.300 -0.770 0.000 1.169 88 D CA 1.428 55.044 54.000 -0.639 0.000 0.906 88 D CB 1.428 41.715 40.800 -0.856 0.000 1.187 88 D HN 0.364 nan 8.370 nan 0.000 0.435 89 G N 0.692 109.204 108.800 -0.481 0.000 2.261 89 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.228 89 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.228 89 G C -2.182 172.710 174.900 -0.014 0.000 2.090 89 G CA -0.310 44.727 45.100 -0.104 0.000 1.588 89 G HN 0.616 nan 8.290 nan 0.000 0.520 90 P HA 0.595 nan 4.420 nan 0.000 0.276 90 P C -0.278 176.997 177.300 -0.042 0.000 1.244 90 P CA 0.629 63.720 63.100 -0.014 0.000 0.801 90 P CB 1.206 32.896 31.700 -0.017 0.000 1.006 91 A N 3.031 125.837 122.820 -0.023 0.000 2.396 91 A HA 0.398 4.718 4.320 -0.000 0.000 0.279 91 A C 0.174 177.736 177.584 -0.036 0.000 1.165 91 A CA -0.318 51.702 52.037 -0.028 0.000 0.824 91 A CB -0.729 18.263 19.000 -0.012 0.000 1.100 91 A HN 0.513 nan 8.150 nan 0.000 0.516 92 L N 4.284 125.478 121.223 -0.047 0.000 2.334 92 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 92 L C -1.672 175.179 176.870 -0.031 0.000 1.020 92 L CA -2.024 52.787 54.840 -0.048 0.000 0.812 92 L CB 1.713 43.731 42.059 -0.068 0.000 1.264 92 L HN 0.568 nan 8.230 nan 0.000 0.439 93 P HA 0.125 nan 4.420 nan 0.000 0.274 93 P C -0.874 176.423 177.300 -0.004 0.000 1.231 93 P CA -0.500 62.597 63.100 -0.006 0.000 0.790 93 P CB 0.735 32.439 31.700 0.007 0.000 0.951 94 E N 1.887 122.087 120.200 -0.001 0.000 2.383 94 E HA 0.189 4.539 4.350 -0.000 0.000 0.264 94 E C -2.010 174.597 176.600 0.013 0.000 1.050 94 E CA -1.656 54.741 56.400 -0.004 0.000 0.896 94 E CB -0.479 29.218 29.700 -0.004 0.000 0.982 94 E HN 0.330 nan 8.360 nan 0.000 0.424 95 P HA -0.007 nan 4.420 nan 0.000 0.265 95 P C 0.487 177.818 177.300 0.051 0.000 1.193 95 P CA 0.368 63.474 63.100 0.010 0.000 0.765 95 P CB 0.411 32.044 31.700 -0.112 0.000 0.823 96 T N -0.399 114.256 114.554 0.169 0.000 3.054 96 T HA 0.318 4.668 4.350 -0.000 0.000 0.255 96 T C 0.280 175.129 174.700 0.248 0.000 1.035 96 T CA -0.169 62.029 62.100 0.164 0.000 0.941 96 T CB -0.735 68.217 68.868 0.141 0.000 1.026 96 T HN 0.420 nan 8.240 nan 0.000 0.533 97 F N -0.093 119.854 119.950 -0.006 0.000 2.675 97 F HA 0.909 5.436 4.527 -0.000 0.000 0.324 97 F C -1.009 174.787 175.800 -0.006 0.000 1.106 97 F CA -2.065 55.932 58.000 -0.005 0.000 0.970 97 F CB 1.007 40.005 39.000 -0.003 0.000 1.385 97 F HN 0.014 nan 8.300 nan 0.000 0.489 98 A N 1.871 124.605 122.820 -0.142 0.000 2.324 98 A HA 0.792 5.112 4.320 -0.000 0.000 0.330 98 A C -2.704 174.739 177.584 -0.235 0.000 1.165 98 A CA -1.924 49.986 52.037 -0.212 0.000 0.813 98 A CB 0.342 19.311 19.000 -0.051 0.000 1.197 98 A HN 0.596 nan 8.150 nan 0.000 0.484 99 P HA 0.100 nan 4.420 nan 0.000 0.272 99 P C -0.696 176.588 177.300 -0.027 0.000 1.230 99 P CA -0.197 62.831 63.100 -0.121 0.000 0.788 99 P CB 0.417 32.046 31.700 -0.117 0.000 0.949 100 Q N 1.131 120.938 119.800 0.011 0.000 2.432 100 Q HA -0.001 4.338 4.340 -0.000 0.000 0.264 100 Q C 0.494 176.495 176.000 0.002 0.000 1.035 100 Q CA 0.283 56.098 55.803 0.019 0.000 0.908 100 Q CB -0.203 28.550 28.738 0.025 0.000 1.280 100 Q HN 0.368 nan 8.270 nan 0.000 0.455 101 N N 1.273 119.975 118.700 0.004 0.000 3.193 101 N HA 0.073 4.813 4.740 -0.000 0.000 0.312 101 N C -1.085 174.426 175.510 0.002 0.000 1.261 101 N CA -0.116 52.934 53.050 -0.000 0.000 1.208 101 N CB -0.632 37.856 38.487 0.002 0.000 1.471 101 N HN 0.568 nan 8.380 nan 0.000 0.548 102 C N -1.814 117.487 119.300 0.000 0.000 3.259 102 C HA 0.687 5.147 4.460 -0.000 0.000 0.344 102 C C 0.321 175.312 174.990 0.001 0.000 1.401 102 C CA -0.948 58.072 59.018 0.003 0.000 1.219 102 C CB 0.695 28.438 27.740 0.006 0.000 1.521 102 C HN 0.428 nan 8.230 nan 0.000 0.455 103 T N -0.723 113.834 114.554 0.005 0.000 2.874 103 T HA 0.608 4.958 4.350 -0.000 0.000 0.281 103 T C 1.282 175.984 174.700 0.004 0.000 0.994 103 T CA 0.288 62.390 62.100 0.004 0.000 1.015 103 T CB 1.226 70.100 68.868 0.010 0.000 1.028 103 T HN 2.108 nan 8.240 nan 0.000 0.523 104 A N 1.060 123.880 122.820 0.001 0.000 1.892 104 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 104 A C 2.416 180.001 177.584 0.002 0.000 1.188 104 A CA 1.982 54.019 52.037 -0.001 0.000 0.631 104 A CB -1.451 17.546 19.000 -0.005 0.000 0.822 104 A HN 0.766 nan 8.150 nan 0.000 0.447 105 V N 0.123 120.045 119.914 0.015 0.000 2.287 105 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 105 V C 2.432 178.540 176.094 0.024 0.000 1.053 105 V CA 2.450 64.771 62.300 0.034 0.000 1.027 105 V CB -0.941 30.921 31.823 0.066 0.000 0.646 105 V HN 0.674 nan 8.190 nan 0.000 0.447 106 E N -0.297 119.919 120.200 0.026 0.000 2.077 106 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 106 E C 2.122 178.710 176.600 -0.021 0.000 0.989 106 E CA 1.323 57.730 56.400 0.012 0.000 0.800 106 E CB -0.245 29.469 29.700 0.023 0.000 0.746 106 E HN 0.409 nan 8.360 nan 0.000 0.452 107 L N 0.678 121.893 121.223 -0.013 0.000 2.056 107 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 107 L C 2.121 178.971 176.870 -0.034 0.000 1.078 107 L CA 1.620 56.450 54.840 -0.018 0.000 0.749 107 L CB -0.287 41.769 42.059 -0.004 0.000 0.901 107 L HN 0.147 nan 8.230 nan 0.000 0.433 108 M N -0.974 118.604 119.600 -0.036 0.000 2.065 108 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 108 M C 2.322 178.565 176.300 -0.095 0.000 1.069 108 M CA 2.126 57.395 55.300 -0.050 0.000 1.110 108 M CB -0.709 31.869 32.600 -0.037 0.000 1.328 108 M HN 0.418 nan 8.290 nan 0.000 0.405 109 A N 0.413 123.136 122.820 -0.161 0.000 1.883 109 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 109 A C 2.155 179.619 177.584 -0.200 0.000 1.186 109 A CA 2.243 54.087 52.037 -0.321 0.000 0.624 109 A CB -0.845 17.764 19.000 -0.651 0.000 0.822 109 A HN 0.504 nan 8.150 nan 0.000 0.444 110 K N -0.939 119.386 120.400 -0.125 0.000 2.032 110 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 110 K C 2.025 178.592 176.600 -0.056 0.000 1.048 110 K CA 2.038 58.282 56.287 -0.073 0.000 0.927 110 K CB -0.466 32.008 32.500 -0.042 0.000 0.712 110 K HN 0.459 nan 8.250 nan 0.000 0.441 111 T N 2.216 116.739 114.554 -0.051 0.000 2.684 111 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 111 T C 1.883 176.559 174.700 -0.040 0.000 1.036 111 T CA 1.619 63.697 62.100 -0.038 0.000 1.148 111 T CB -0.221 68.628 68.868 -0.032 0.000 0.863 111 T HN 0.173 nan 8.240 nan 0.000 0.436 112 L N 0.301 121.491 121.223 -0.055 0.000 2.012 112 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 112 L C 2.990 179.837 176.870 -0.039 0.000 1.073 112 L CA 1.527 56.340 54.840 -0.046 0.000 0.748 112 L CB -0.563 41.463 42.059 -0.056 0.000 0.891 112 L HN 0.159 nan 8.230 nan 0.000 0.431 113 R N 0.283 120.751 120.500 -0.053 0.000 2.083 113 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 113 R C 2.080 178.366 176.300 -0.023 0.000 1.137 113 R CA 1.961 58.039 56.100 -0.037 0.000 0.951 113 R CB -0.254 30.019 30.300 -0.045 0.000 0.851 113 R HN 0.600 nan 8.270 nan 0.000 0.434 114 E N -0.016 120.170 120.200 -0.024 0.000 2.474 114 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 114 E C 0.292 176.884 176.600 -0.014 0.000 1.041 114 E CA -0.043 56.347 56.400 -0.016 0.000 0.874 114 E CB 0.267 29.958 29.700 -0.015 0.000 0.914 114 E HN -0.060 nan 8.360 nan 0.000 0.498 115 S N 0.152 115.843 115.700 -0.015 0.000 2.564 115 S HA 0.358 4.828 4.470 -0.000 0.000 0.278 115 S C 0.844 175.438 174.600 -0.009 0.000 1.333 115 S CA 0.143 58.336 58.200 -0.012 0.000 1.048 115 S CB 1.420 64.612 63.200 -0.014 0.000 0.900 115 S HN 0.335 nan 8.310 nan 0.000 0.505 116 A N 3.265 126.080 122.820 -0.007 0.000 2.147 116 A HA 0.278 4.598 4.320 -0.000 0.000 0.211 116 A C 0.611 178.193 177.584 -0.003 0.000 1.160 116 A CA 0.349 52.383 52.037 -0.005 0.000 0.781 116 A CB -0.259 18.738 19.000 -0.004 0.000 0.842 116 A HN 0.922 nan 8.150 nan 0.000 0.475 117 E N -0.606 119.592 120.200 -0.004 0.000 2.392 117 E HA 0.565 4.915 4.350 -0.000 0.000 0.269 117 E C -3.161 173.437 176.600 -0.003 0.000 0.924 117 E CA -2.724 53.675 56.400 -0.003 0.000 0.784 117 E CB 0.917 30.614 29.700 -0.004 0.000 1.292 117 E HN -0.120 nan 8.360 nan 0.000 0.447 118 P HA 0.006 nan 4.420 nan 0.000 0.266 118 P C -0.847 176.450 177.300 -0.006 0.000 1.195 118 P CA -0.130 62.969 63.100 -0.002 0.000 0.768 118 P CB 0.582 32.284 31.700 0.002 0.000 0.838 119 V N 3.352 123.260 119.914 -0.010 0.000 2.547 119 V HA 0.281 4.401 4.120 -0.000 0.000 0.299 119 V C 0.438 176.523 176.094 -0.016 0.000 1.040 119 V CA -0.292 62.000 62.300 -0.014 0.000 0.913 119 V CB 1.740 33.551 31.823 -0.019 0.000 0.992 119 V HN 0.468 nan 8.190 nan 0.000 0.449 120 T N 5.809 120.357 114.554 -0.011 0.000 2.780 120 T HA 0.533 4.883 4.350 -0.000 0.000 0.294 120 T C -0.061 174.625 174.700 -0.022 0.000 0.949 120 T CA 0.050 62.144 62.100 -0.009 0.000 1.074 120 T CB 0.291 69.169 68.868 0.015 0.000 0.910 120 T HN 0.360 nan 8.240 nan 0.000 0.501 121 I N 3.486 124.031 120.570 -0.041 0.000 2.331 121 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 121 I C -0.348 175.733 176.117 -0.060 0.000 0.998 121 I CA -0.793 60.475 61.300 -0.054 0.000 1.267 121 I CB 1.382 39.337 38.000 -0.075 0.000 1.386 121 I HN 0.236 nan 8.210 nan 0.000 0.476 122 V N 5.465 125.350 119.914 -0.048 0.000 2.378 122 V HA 0.356 4.476 4.120 -0.000 0.000 0.288 122 V C -0.235 175.826 176.094 -0.055 0.000 1.016 122 V CA -0.438 61.832 62.300 -0.051 0.000 0.840 122 V CB 1.597 33.406 31.823 -0.023 0.000 0.994 122 V HN 0.846 nan 8.190 nan 0.000 0.431 123 S N 1.555 117.210 115.700 -0.075 0.000 2.659 123 S HA 0.492 4.962 4.470 -0.000 0.000 0.312 123 S C 0.331 174.894 174.600 -0.062 0.000 1.114 123 S CA -0.129 58.031 58.200 -0.067 0.000 1.063 123 S CB 1.515 64.663 63.200 -0.086 0.000 0.996 123 S HN 0.863 nan 8.310 nan 0.000 0.478 124 T N -0.489 114.043 114.554 -0.037 0.000 3.091 124 T HA 0.468 4.818 4.350 -0.000 0.000 0.277 124 T C 0.801 175.498 174.700 -0.006 0.000 0.996 124 T CA 0.128 62.215 62.100 -0.022 0.000 0.897 124 T CB 0.117 68.982 68.868 -0.006 0.000 1.109 124 T HN 0.790 nan 8.240 nan 0.000 0.534 125 G N 1.772 110.566 108.800 -0.011 0.000 2.828 125 G HA2 0.686 4.646 3.960 -0.000 0.000 0.244 125 G HA3 0.686 4.646 3.960 -0.000 0.000 0.244 125 G C -2.889 171.991 174.900 -0.033 0.000 1.365 125 G CA -2.025 43.077 45.100 0.003 0.000 1.041 125 G HN 0.096 nan 8.290 nan 0.000 0.560 126 P HA 0.098 nan 4.420 nan 0.000 0.269 126 P C 0.091 177.344 177.300 -0.078 0.000 1.217 126 P CA 0.032 63.071 63.100 -0.101 0.000 0.783 126 P CB 0.542 32.160 31.700 -0.137 0.000 0.898 127 Q N 0.246 119.997 119.800 -0.081 0.000 2.322 127 Q HA 0.013 4.353 4.340 -0.000 0.000 0.203 127 Q C 1.330 177.291 176.000 -0.065 0.000 0.923 127 Q CA 0.577 56.333 55.803 -0.078 0.000 0.949 127 Q CB -0.810 27.878 28.738 -0.084 0.000 1.039 127 Q HN 0.484 nan 8.270 nan 0.000 0.496 128 T N 1.154 115.671 114.554 -0.062 0.000 2.665 128 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 128 T C 1.497 176.175 174.700 -0.036 0.000 1.035 128 T CA 1.537 63.607 62.100 -0.050 0.000 1.151 128 T CB 0.025 68.863 68.868 -0.050 0.000 0.862 128 T HN 0.345 nan 8.240 nan 0.000 0.438 129 N N 0.647 119.326 118.700 -0.034 0.000 2.216 129 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 129 N C 2.012 177.510 175.510 -0.020 0.000 1.017 129 N CA 0.620 53.657 53.050 -0.021 0.000 0.861 129 N CB -0.502 37.973 38.487 -0.020 0.000 0.986 129 N HN 0.236 nan 8.380 nan 0.000 0.428 130 V N 1.743 121.634 119.914 -0.039 0.000 2.307 130 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 130 V C 2.501 178.569 176.094 -0.043 0.000 1.045 130 V CA 1.690 63.959 62.300 -0.052 0.000 1.024 130 V CB -0.974 30.796 31.823 -0.087 0.000 0.651 130 V HN 0.243 nan 8.190 nan 0.000 0.449 131 A N 0.050 122.845 122.820 -0.043 0.000 1.883 131 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 131 A C 2.236 179.821 177.584 0.002 0.000 1.186 131 A CA 2.058 54.081 52.037 -0.024 0.000 0.624 131 A CB -0.658 18.326 19.000 -0.026 0.000 0.822 131 A HN 0.494 nan 8.150 nan 0.000 0.444 132 L N -1.181 120.043 121.223 0.002 0.000 2.012 132 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 132 L C 2.617 179.519 176.870 0.053 0.000 1.073 132 L CA 1.529 56.380 54.840 0.017 0.000 0.748 132 L CB -0.623 41.443 42.059 0.012 0.000 0.891 132 L HN 0.521 nan 8.230 nan 0.000 0.431 133 L N -0.210 121.054 121.223 0.069 0.000 2.012 133 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 133 L C 2.354 179.323 176.870 0.165 0.000 1.073 133 L CA 1.703 56.626 54.840 0.138 0.000 0.748 133 L CB -0.375 41.727 42.059 0.072 0.000 0.891 133 L HN 0.094 nan 8.230 nan 0.000 0.431 134 L N -0.494 120.790 121.223 0.101 0.000 2.017 134 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 134 L C 2.234 179.268 176.870 0.274 0.000 1.073 134 L CA 2.142 57.092 54.840 0.183 0.000 0.745 134 L CB -0.802 41.267 42.059 0.016 0.000 0.894 134 L HN 0.426 nan 8.230 nan 0.000 0.432 135 N N -0.817 117.954 118.700 0.118 0.000 2.270 135 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 135 N C 1.907 177.416 175.510 -0.002 0.000 1.016 135 N CA 1.155 54.240 53.050 0.059 0.000 0.870 135 N CB 0.061 38.562 38.487 0.023 0.000 0.979 135 N HN 0.268 nan 8.380 nan 0.000 0.431 136 S N -0.453 115.232 115.700 -0.024 0.000 2.528 136 S HA 0.003 4.473 4.470 -0.000 0.000 0.219 136 S C 0.411 174.765 174.600 -0.410 0.000 0.985 136 S CA 0.235 58.327 58.200 -0.181 0.000 0.914 136 S CB 0.162 63.256 63.200 -0.176 0.000 0.776 136 S HN 0.277 nan 8.310 nan 0.000 0.526 137 H N 1.493 120.585 119.070 0.036 0.000 2.439 137 H HA 0.310 4.866 4.556 -0.000 0.000 0.230 137 H C -2.154 173.171 175.328 -0.004 0.000 1.420 137 H CA -1.423 54.642 56.048 0.027 0.000 1.305 137 H CB 1.087 30.878 29.762 0.049 0.000 1.667 137 H HN 0.385 nan 8.280 nan 0.000 0.515 138 P HA -0.181 nan 4.420 nan 0.000 0.219 138 P C 1.354 178.504 177.300 -0.251 0.000 1.146 138 P CA 1.140 63.963 63.100 -0.463 0.000 0.808 138 P CB 0.418 31.922 31.700 -0.326 0.000 0.779 139 E N 0.540 120.707 120.200 -0.055 0.000 2.482 139 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 139 E C 1.545 178.175 176.600 0.049 0.000 1.047 139 E CA 0.524 56.922 56.400 -0.004 0.000 0.869 139 E CB -0.834 28.878 29.700 0.021 0.000 0.836 139 E HN 0.350 nan 8.360 nan 0.000 0.520 140 L N -0.086 121.203 121.223 0.109 0.000 2.693 140 L HA 0.227 4.567 4.340 -0.000 0.000 0.235 140 L C 2.036 179.011 176.870 0.176 0.000 1.127 140 L CA -0.189 54.721 54.840 0.116 0.000 0.914 140 L CB -0.292 41.816 42.059 0.082 0.000 1.193 140 L HN 0.118 nan 8.230 nan 0.000 0.502 141 H N 0.101 119.186 119.070 0.025 0.000 2.387 141 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 141 H C 2.412 177.744 175.328 0.007 0.000 1.099 141 H CA 1.501 57.557 56.048 0.014 0.000 1.315 141 H CB 0.326 30.097 29.762 0.015 0.000 1.380 141 H HN 0.420 nan 8.280 nan 0.000 0.513 142 S N 0.586 116.368 115.700 0.137 0.000 2.469 142 S HA -0.077 4.393 4.470 -0.000 0.000 0.238 142 S C 1.675 176.301 174.600 0.042 0.000 0.998 142 S CA 0.849 59.092 58.200 0.071 0.000 0.957 142 S CB 0.033 63.264 63.200 0.053 0.000 0.764 142 S HN 0.217 nan 8.310 nan 0.000 0.514 143 K N 0.628 121.053 120.400 0.041 0.000 2.404 143 K HA 0.386 4.706 4.320 -0.000 0.000 0.194 143 K C -0.089 176.512 176.600 0.003 0.000 1.023 143 K CA 0.039 56.336 56.287 0.017 0.000 1.094 143 K CB 0.126 32.632 32.500 0.011 0.000 0.841 143 K HN 0.516 nan 8.250 nan 0.000 0.523 144 I N 0.828 121.398 120.570 -0.001 0.000 2.328 144 I HA 0.120 4.290 4.170 -0.000 0.000 0.287 144 I C 1.213 177.316 176.117 -0.024 0.000 1.012 144 I CA -0.412 60.871 61.300 -0.028 0.000 1.195 144 I CB 1.783 39.742 38.000 -0.069 0.000 1.350 144 I HN -0.107 nan 8.210 nan 0.000 0.464 145 A N 7.389 130.200 122.820 -0.016 0.000 1.873 145 A HA 0.022 4.341 4.320 -0.000 0.000 0.215 145 A C 0.955 178.534 177.584 -0.009 0.000 1.186 145 A CA 1.210 53.245 52.037 -0.003 0.000 0.616 145 A CB 0.060 19.064 19.000 0.007 0.000 0.823 145 A HN 0.841 nan 8.150 nan 0.000 0.442 146 R N -2.543 117.942 120.500 -0.025 0.000 2.765 146 R HA 0.624 4.964 4.340 -0.000 0.000 0.277 146 R C -2.047 174.205 176.300 -0.081 0.000 1.028 146 R CA -0.811 55.261 56.100 -0.045 0.000 0.860 146 R CB 0.413 30.712 30.300 -0.002 0.000 1.270 146 R HN 0.059 nan 8.270 nan 0.000 0.484 147 I N 1.874 122.362 120.570 -0.137 0.000 2.382 147 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 147 I C -0.633 175.357 176.117 -0.213 0.000 1.002 147 I CA -1.223 59.974 61.300 -0.171 0.000 1.135 147 I CB 2.219 40.086 38.000 -0.223 0.000 1.288 147 I HN 0.291 nan 8.210 nan 0.000 0.448 148 V N 7.360 127.169 119.914 -0.176 0.000 2.350 148 V HA 0.433 4.553 4.120 -0.000 0.000 0.276 148 V C 0.128 176.101 176.094 -0.201 0.000 1.028 148 V CA -0.533 61.635 62.300 -0.221 0.000 0.860 148 V CB 1.178 32.915 31.823 -0.143 0.000 0.990 148 V HN 0.576 nan 8.190 nan 0.000 0.453 149 I N 2.417 122.844 120.570 -0.238 0.000 2.648 149 I HA 0.663 4.833 4.170 -0.000 0.000 0.304 149 I C -0.372 175.662 176.117 -0.138 0.000 1.009 149 I CA -0.772 60.422 61.300 -0.177 0.000 1.114 149 I CB 1.880 39.760 38.000 -0.199 0.000 1.293 149 I HN 0.505 nan 8.210 nan 0.000 0.449 150 M N 5.288 124.836 119.600 -0.087 0.000 2.080 150 M HA 0.681 5.161 4.480 -0.000 0.000 0.350 150 M C -0.415 175.860 176.300 -0.041 0.000 1.173 150 M CA 0.067 55.334 55.300 -0.056 0.000 1.052 150 M CB 0.068 32.657 32.600 -0.018 0.000 1.577 150 M HN 1.064 nan 8.290 nan 0.000 0.455 151 G N 2.282 111.064 108.800 -0.031 0.000 2.377 151 G HA2 0.526 4.486 3.960 -0.000 0.000 0.297 151 G HA3 0.526 4.486 3.960 -0.000 0.000 0.297 151 G C -0.721 174.185 174.900 0.011 0.000 1.547 151 G CA 0.256 45.352 45.100 -0.006 0.000 0.833 151 G HN 1.193 nan 8.290 nan 0.000 0.583 152 G N -1.169 107.639 108.800 0.014 0.000 2.712 152 G HA2 0.561 4.521 3.960 -0.000 0.000 0.683 152 G HA3 0.561 4.521 3.960 -0.000 0.000 0.683 152 G C -0.122 174.770 174.900 -0.013 0.000 1.320 152 G CA 0.668 45.769 45.100 0.003 0.000 0.847 152 G HN 2.723 nan 8.290 nan 0.000 0.553 153 A N -0.541 122.267 122.820 -0.019 0.000 2.480 153 A HA 0.726 5.046 4.320 -0.000 0.000 0.289 153 A C 0.645 178.214 177.584 -0.024 0.000 1.044 153 A CA 0.770 52.798 52.037 -0.014 0.000 0.761 153 A CB 1.441 20.457 19.000 0.027 0.000 1.289 153 A HN 2.114 nan 8.150 nan 0.000 0.401 154 M N 2.583 122.161 119.600 -0.037 0.000 2.132 154 M HA 0.048 4.527 4.480 -0.000 0.000 0.263 154 M C 1.242 177.531 176.300 -0.019 0.000 1.065 154 M CA 2.566 57.838 55.300 -0.046 0.000 1.122 154 M CB -0.112 32.446 32.600 -0.071 0.000 1.365 154 M HN 0.841 nan 8.290 nan 0.000 0.411 155 G N -0.068 108.735 108.800 0.005 0.000 2.714 155 G HA2 0.402 4.362 3.960 -0.000 0.000 0.197 155 G HA3 0.402 4.362 3.960 -0.000 0.000 0.197 155 G C -0.618 174.325 174.900 0.073 0.000 1.449 155 G CA -0.874 44.249 45.100 0.038 0.000 1.065 155 G HN 0.305 nan 8.290 nan 0.000 0.575 156 L N 1.193 122.481 121.223 0.109 0.000 2.525 156 L HA 0.297 4.637 4.340 -0.000 0.000 0.278 156 L C 1.461 178.452 176.870 0.202 0.000 1.218 156 L CA -0.168 54.755 54.840 0.138 0.000 0.878 156 L CB 0.010 42.150 42.059 0.135 0.000 1.127 156 L HN 0.545 nan 8.230 nan 0.000 0.492 157 G N 1.198 110.113 108.800 0.192 0.000 2.616 157 G HA2 0.121 4.081 3.960 -0.000 0.000 0.268 157 G HA3 0.121 4.081 3.960 -0.000 0.000 0.268 157 G C 0.560 175.694 174.900 0.389 0.000 1.213 157 G CA -0.426 44.816 45.100 0.236 0.000 0.926 157 G HN 0.840 nan 8.290 nan 0.000 0.523 158 N N -1.859 117.087 118.700 0.411 0.000 2.205 158 N HA 0.010 4.750 4.740 -0.000 0.000 0.201 158 N C 1.070 176.891 175.510 0.520 0.000 1.128 158 N CA 0.023 53.401 53.050 0.546 0.000 0.867 158 N CB 0.226 38.901 38.487 0.313 0.000 0.996 158 N HN 0.725 nan 8.380 nan 0.000 0.503 159 W N 1.443 122.842 121.300 0.165 0.000 3.127 159 W HA 0.199 4.859 4.660 0.000 0.000 0.248 159 W C -0.496 175.985 176.519 -0.063 0.000 1.058 159 W CA 1.158 58.540 57.345 0.062 0.000 1.783 159 W CB 0.442 29.931 29.460 0.049 0.000 1.030 159 W HN 0.018 nan 8.180 nan 0.000 0.653 160 T N -2.910 111.635 114.554 -0.016 0.000 2.940 160 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 160 T C -1.861 172.855 174.700 0.028 0.000 1.045 160 T CA -1.488 60.555 62.100 -0.095 0.000 1.018 160 T CB 1.858 70.663 68.868 -0.104 0.000 1.151 160 T HN -0.342 nan 8.240 nan 0.000 0.529 161 P HA -0.023 nan 4.420 nan 0.000 0.216 161 P C 1.171 178.510 177.300 0.065 0.000 1.150 161 P CA 1.523 64.634 63.100 0.018 0.000 0.843 161 P CB -0.142 31.544 31.700 -0.023 0.000 0.787 162 A N -2.202 120.670 122.820 0.086 0.000 2.197 162 A HA 0.560 4.880 4.320 -0.000 0.000 0.210 162 A C 1.078 178.734 177.584 0.120 0.000 1.180 162 A CA 0.525 52.621 52.037 0.098 0.000 0.846 162 A CB -0.054 19.008 19.000 0.103 0.000 0.884 162 A HN 0.208 nan 8.150 nan 0.000 0.487 163 A N 0.125 123.037 122.820 0.155 0.000 2.371 163 A HA 0.587 4.907 4.320 -0.000 0.000 0.311 163 A C -0.416 177.302 177.584 0.225 0.000 1.068 163 A CA -0.497 51.656 52.037 0.192 0.000 0.744 163 A CB 0.868 20.049 19.000 0.301 0.000 1.239 163 A HN 0.162 nan 8.150 nan 0.000 0.435 164 E N 2.071 122.384 120.200 0.188 0.000 2.343 164 E HA 0.171 4.521 4.350 -0.000 0.000 0.269 164 E C 0.242 176.970 176.600 0.212 0.000 1.047 164 E CA -0.455 56.062 56.400 0.194 0.000 0.874 164 E CB 0.670 30.425 29.700 0.092 0.000 1.033 164 E HN 0.596 nan 8.360 nan 0.000 0.409 165 F N 5.581 125.556 119.950 0.042 0.000 2.065 165 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 165 F C 1.558 177.276 175.800 -0.137 0.000 1.112 165 F CA 2.090 59.985 58.000 -0.175 0.000 1.212 165 F CB -0.153 38.622 39.000 -0.375 0.000 0.975 165 F HN 0.501 nan 8.300 nan 0.000 0.476 166 N N 0.768 119.422 118.700 -0.076 0.000 2.104 166 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 166 N C 1.905 177.291 175.510 -0.207 0.000 1.024 166 N CA 1.870 54.813 53.050 -0.178 0.000 0.853 166 N CB -0.446 38.027 38.487 -0.023 0.000 1.008 166 N HN 0.292 nan 8.380 nan 0.000 0.424 167 I N -0.381 120.139 120.570 -0.083 0.000 2.286 167 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 167 I C 2.045 178.122 176.117 -0.066 0.000 1.104 167 I CA 0.729 62.003 61.300 -0.042 0.000 1.397 167 I CB -1.323 36.690 38.000 0.021 0.000 1.072 167 I HN 0.135 nan 8.210 nan 0.000 0.417 168 Y N 1.749 121.948 120.300 -0.169 0.000 2.274 168 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 168 Y C 2.528 178.285 175.900 -0.238 0.000 1.145 168 Y CA 1.313 59.333 58.100 -0.135 0.000 1.203 168 Y CB -0.159 38.292 38.460 -0.016 0.000 0.984 168 Y HN -0.125 nan 8.280 nan 0.000 0.533 169 V N -0.097 119.574 119.914 -0.405 0.000 2.407 169 V HA -0.195 3.924 4.120 -0.000 0.000 0.248 169 V C 0.289 176.188 176.094 -0.325 0.000 1.055 169 V CA 2.162 64.181 62.300 -0.468 0.000 1.049 169 V CB -0.336 31.066 31.823 -0.702 0.000 0.662 169 V HN 0.375 nan 8.190 nan 0.000 0.455 170 D N -2.225 118.017 120.400 -0.264 0.000 2.472 170 D HA 0.226 4.866 4.640 -0.000 0.000 0.248 170 D C -2.217 174.000 176.300 -0.137 0.000 1.271 170 D CA -1.368 52.523 54.000 -0.181 0.000 0.888 170 D CB 1.717 42.433 40.800 -0.140 0.000 1.337 170 D HN 0.082 nan 8.370 nan 0.000 0.526 171 P HA -0.059 nan 4.420 nan 0.000 0.216 171 P C 1.027 178.296 177.300 -0.052 0.000 1.153 171 P CA 0.968 64.013 63.100 -0.092 0.000 0.844 171 P CB 0.782 32.416 31.700 -0.111 0.000 0.787 172 E N -0.039 120.125 120.200 -0.060 0.000 2.031 172 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 172 E C 2.184 178.773 176.600 -0.018 0.000 0.994 172 E CA 1.599 57.980 56.400 -0.032 0.000 0.800 172 E CB -1.272 28.407 29.700 -0.036 0.000 0.752 172 E HN 0.082 nan 8.360 nan 0.000 0.447 173 A N 1.124 123.923 122.820 -0.034 0.000 1.892 173 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 173 A C 2.395 179.970 177.584 -0.016 0.000 1.188 173 A CA 2.343 54.361 52.037 -0.032 0.000 0.631 173 A CB -1.081 17.889 19.000 -0.050 0.000 0.822 173 A HN 0.307 nan 8.150 nan 0.000 0.447 174 A N -0.477 122.344 122.820 0.002 0.000 1.902 174 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 174 A C 1.986 179.681 177.584 0.184 0.000 1.181 174 A CA 2.171 54.255 52.037 0.079 0.000 0.623 174 A CB -0.521 18.552 19.000 0.121 0.000 0.818 174 A HN 0.607 nan 8.150 nan 0.000 0.443 175 E N 0.276 120.544 120.200 0.114 0.000 2.110 175 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 175 E C 1.666 178.330 176.600 0.105 0.000 0.988 175 E CA 1.416 57.885 56.400 0.114 0.000 0.804 175 E CB -0.426 29.301 29.700 0.045 0.000 0.745 175 E HN 0.634 nan 8.360 nan 0.000 0.458 176 I N -0.288 120.315 120.570 0.055 0.000 2.163 176 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 176 I C 2.231 178.353 176.117 0.009 0.000 1.085 176 I CA 1.054 62.375 61.300 0.034 0.000 1.347 176 I CB -0.333 37.675 38.000 0.014 0.000 1.044 176 I HN 0.068 nan 8.210 nan 0.000 0.408 177 V N 0.585 120.475 119.914 -0.041 0.000 2.252 177 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 177 V C 2.249 178.237 176.094 -0.178 0.000 1.056 177 V CA 2.175 64.379 62.300 -0.160 0.000 1.022 177 V CB -0.790 30.860 31.823 -0.289 0.000 0.641 177 V HN 0.245 nan 8.190 nan 0.000 0.445 178 F N -0.057 119.840 119.950 -0.088 0.000 2.293 178 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 178 F C 2.491 178.262 175.800 -0.049 0.000 1.086 178 F CA 1.336 59.274 58.000 -0.104 0.000 1.375 178 F CB -0.320 38.578 39.000 -0.170 0.000 1.045 178 F HN 0.191 nan 8.300 nan 0.000 0.516 179 Q N -0.514 119.383 119.800 0.162 0.000 2.403 179 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 179 Q C 2.152 178.211 176.000 0.099 0.000 0.932 179 Q CA 0.749 56.637 55.803 0.142 0.000 0.945 179 Q CB -0.035 28.783 28.738 0.133 0.000 1.045 179 Q HN 0.441 nan 8.270 nan 0.000 0.511 180 S N -0.788 114.942 115.700 0.050 0.000 2.428 180 S HA 0.002 4.472 4.470 -0.000 0.000 0.230 180 S C 1.611 176.245 174.600 0.056 0.000 1.014 180 S CA 0.963 59.184 58.200 0.035 0.000 0.957 180 S CB 0.064 63.218 63.200 -0.076 0.000 0.784 180 S HN 0.496 nan 8.310 nan 0.000 0.499 181 G N 0.533 109.359 108.800 0.042 0.000 2.179 181 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 181 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 181 G C -0.033 174.877 174.900 0.018 0.000 0.990 181 G CA 0.001 45.136 45.100 0.058 0.000 0.646 181 G HN 0.559 nan 8.290 nan 0.000 0.517 182 I N 2.368 122.910 120.570 -0.046 0.000 2.365 182 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 182 I C -1.898 174.173 176.117 -0.076 0.000 1.004 182 I CA -2.388 58.864 61.300 -0.080 0.000 1.311 182 I CB 1.455 39.353 38.000 -0.171 0.000 1.401 182 I HN -0.162 nan 8.210 nan 0.000 0.491 183 P HA 0.027 nan 4.420 nan 0.000 0.262 183 P C -0.876 176.356 177.300 -0.114 0.000 1.182 183 P CA 0.087 63.159 63.100 -0.047 0.000 0.761 183 P CB 0.406 32.098 31.700 -0.014 0.000 0.795 184 V N 4.871 124.699 119.914 -0.144 0.000 2.581 184 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 184 V C 0.150 176.100 176.094 -0.241 0.000 1.041 184 V CA -0.580 61.564 62.300 -0.259 0.000 0.907 184 V CB 2.239 33.788 31.823 -0.455 0.000 0.994 184 V HN 0.190 nan 8.190 nan 0.000 0.442 185 V N 5.339 125.049 119.914 -0.340 0.000 2.540 185 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 185 V C -0.256 175.584 176.094 -0.423 0.000 1.035 185 V CA -0.459 61.551 62.300 -0.483 0.000 0.873 185 V CB 1.702 32.997 31.823 -0.880 0.000 0.992 185 V HN 0.912 nan 8.190 nan 0.000 0.428 186 M N 4.723 124.118 119.600 -0.341 0.000 2.085 186 M HA 0.736 5.216 4.480 -0.000 0.000 0.309 186 M C -0.299 175.863 176.300 -0.230 0.000 0.947 186 M CA -0.625 54.556 55.300 -0.199 0.000 0.918 186 M CB 1.371 33.970 32.600 -0.002 0.000 1.504 186 M HN 0.728 nan 8.290 nan 0.000 0.420 187 A N 4.612 127.303 122.820 -0.215 0.000 2.774 187 A HA 0.652 4.972 4.320 -0.000 0.000 0.326 187 A C 0.311 177.841 177.584 -0.089 0.000 1.478 187 A CA -0.338 51.595 52.037 -0.173 0.000 1.099 187 A CB -0.503 18.393 19.000 -0.173 0.000 1.148 187 A HN 0.975 nan 8.150 nan 0.000 0.519 188 G N -0.053 108.704 108.800 -0.072 0.000 2.532 188 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 188 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 188 G C 0.856 175.713 174.900 -0.072 0.000 1.349 188 G CA -0.758 44.309 45.100 -0.054 0.000 1.038 188 G HN 0.502 nan 8.290 nan 0.000 0.518 189 L N 0.008 121.162 121.223 -0.115 0.000 2.265 189 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 189 L C 2.278 179.037 176.870 -0.185 0.000 1.117 189 L CA 0.941 55.611 54.840 -0.284 0.000 0.782 189 L CB -0.341 41.470 42.059 -0.412 0.000 0.914 189 L HN 0.525 nan 8.230 nan 0.000 0.441 190 D N -0.334 120.027 120.400 -0.065 0.000 2.123 190 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 190 D C 2.101 178.407 176.300 0.010 0.000 0.992 190 D CA 1.471 55.469 54.000 -0.003 0.000 0.833 190 D CB 0.062 40.855 40.800 -0.013 0.000 0.954 190 D HN 0.271 nan 8.370 nan 0.000 0.455 191 V N 1.155 121.063 119.914 -0.010 0.000 2.672 191 V HA -0.134 3.986 4.120 -0.000 0.000 0.242 191 V C 2.688 178.751 176.094 -0.052 0.000 1.059 191 V CA 2.017 64.320 62.300 0.007 0.000 1.081 191 V CB -0.049 31.820 31.823 0.076 0.000 0.752 191 V HN 0.285 nan 8.190 nan 0.000 0.472 192 T N -2.923 111.583 114.554 -0.080 0.000 2.833 192 T HA -0.272 4.078 4.350 -0.000 0.000 0.269 192 T C 1.655 176.236 174.700 -0.197 0.000 1.054 192 T CA 1.991 63.995 62.100 -0.160 0.000 1.135 192 T CB -0.894 67.939 68.868 -0.059 0.000 0.869 192 T HN 0.730 nan 8.240 nan 0.000 0.466 193 H N 0.951 119.910 119.070 -0.184 0.000 2.489 193 H HA 0.103 4.659 4.556 -0.000 0.000 0.293 193 H C 2.174 177.372 175.328 -0.216 0.000 1.066 193 H CA 0.777 56.669 56.048 -0.259 0.000 1.305 193 H CB 0.152 29.923 29.762 0.016 0.000 1.386 193 H HN 0.426 nan 8.280 nan 0.000 0.551 194 K N 0.413 120.801 120.400 -0.020 0.000 2.314 194 K HA 0.129 4.449 4.320 -0.000 0.000 0.198 194 K C 1.084 177.611 176.600 -0.122 0.000 1.045 194 K CA 0.326 56.590 56.287 -0.037 0.000 0.988 194 K CB 0.653 33.141 32.500 -0.020 0.000 0.783 194 K HN 0.053 nan 8.250 nan 0.000 0.484 195 A N 2.341 125.024 122.820 -0.229 0.000 3.135 195 A HA 0.078 4.398 4.320 -0.000 0.000 0.253 195 A C -0.384 177.111 177.584 -0.148 0.000 1.638 195 A CA -0.191 51.642 52.037 -0.341 0.000 1.295 195 A CB -0.370 18.183 19.000 -0.745 0.000 1.106 195 A HN 0.208 nan 8.150 nan 0.000 0.648 196 Q N 0.438 120.195 119.800 -0.071 0.000 2.259 196 Q HA 0.395 4.735 4.340 -0.000 0.000 0.249 196 Q C -0.556 175.499 176.000 0.092 0.000 0.914 196 Q CA -0.261 55.536 55.803 -0.010 0.000 0.904 196 Q CB 1.502 30.281 28.738 0.068 0.000 1.213 196 Q HN 0.441 nan 8.270 nan 0.000 0.428 197 I N 3.045 123.690 120.570 0.124 0.000 2.330 197 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 197 I C 0.214 176.449 176.117 0.198 0.000 1.001 197 I CA -0.235 61.141 61.300 0.127 0.000 1.193 197 I CB 0.456 38.556 38.000 0.167 0.000 1.345 197 I HN 0.573 nan 8.210 nan 0.000 0.461 198 H N 3.953 123.012 119.070 -0.019 0.000 2.508 198 H HA 0.202 4.758 4.556 -0.000 0.000 0.358 198 H C 1.393 176.698 175.328 -0.039 0.000 1.212 198 H CA -0.799 55.239 56.048 -0.017 0.000 1.356 198 H CB 2.488 32.236 29.762 -0.023 0.000 1.525 198 H HN 0.465 nan 8.280 nan 0.000 0.578 199 V N 0.084 120.055 119.914 0.095 0.000 2.380 199 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 199 V C 1.415 177.508 176.094 -0.002 0.000 1.063 199 V CA 1.967 64.289 62.300 0.038 0.000 1.055 199 V CB -0.522 31.316 31.823 0.023 0.000 0.657 199 V HN 0.677 nan 8.190 nan 0.000 0.455 200 E N 0.889 121.092 120.200 0.004 0.000 2.110 200 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 200 E C 1.996 178.509 176.600 -0.145 0.000 0.988 200 E CA 1.593 57.968 56.400 -0.042 0.000 0.804 200 E CB -0.441 29.252 29.700 -0.012 0.000 0.745 200 E HN 0.715 nan 8.360 nan 0.000 0.458 201 D N -0.195 120.082 120.400 -0.204 0.000 2.117 201 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 201 D C 1.783 177.633 176.300 -0.750 0.000 0.987 201 D CA 1.404 55.101 54.000 -0.504 0.000 0.829 201 D CB -0.452 40.072 40.800 -0.460 0.000 0.961 201 D HN 0.154 nan 8.370 nan 0.000 0.460 202 T N 1.296 115.637 114.554 -0.354 0.000 2.867 202 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 202 T C 1.647 176.299 174.700 -0.080 0.000 1.057 202 T CA 0.817 62.830 62.100 -0.146 0.000 1.136 202 T CB 0.099 68.987 68.868 0.033 0.000 0.874 202 T HN 0.078 nan 8.240 nan 0.000 0.466 203 E N 1.094 121.234 120.200 -0.099 0.000 2.107 203 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 203 E C 2.246 178.814 176.600 -0.053 0.000 0.982 203 E CA 0.637 57.011 56.400 -0.044 0.000 0.809 203 E CB -0.254 29.426 29.700 -0.034 0.000 0.756 203 E HN 0.437 nan 8.360 nan 0.000 0.459 204 R N 0.041 120.453 120.500 -0.148 0.000 2.082 204 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 204 R C 2.227 178.542 176.300 0.024 0.000 1.136 204 R CA 1.524 57.555 56.100 -0.114 0.000 0.935 204 R CB -0.308 29.854 30.300 -0.230 0.000 0.842 204 R HN 0.053 nan 8.270 nan 0.000 0.430 205 F N 0.899 120.853 119.950 0.006 0.000 2.120 205 F HA -0.184 4.343 4.527 0.000 0.000 0.300 205 F C 2.606 178.418 175.800 0.019 0.000 1.095 205 F CA 1.543 59.548 58.000 0.009 0.000 1.249 205 F CB -1.007 37.995 39.000 0.004 0.000 0.995 205 F HN 0.136 nan 8.300 nan 0.000 0.480 206 R N 0.525 121.141 120.500 0.194 0.000 2.115 206 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 206 R C 2.123 178.474 176.300 0.085 0.000 1.111 206 R CA 1.083 57.255 56.100 0.120 0.000 0.976 206 R CB -0.373 29.981 30.300 0.090 0.000 0.870 206 R HN 0.217 nan 8.270 nan 0.000 0.445 207 A N 0.711 123.574 122.820 0.071 0.000 2.168 207 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 207 A C 1.934 179.554 177.584 0.061 0.000 1.152 207 A CA 0.592 52.660 52.037 0.052 0.000 0.716 207 A CB -0.347 18.672 19.000 0.033 0.000 0.794 207 A HN 0.342 nan 8.150 nan 0.000 0.465 208 I N -0.633 119.989 120.570 0.087 0.000 2.454 208 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 208 I C 1.752 177.910 176.117 0.067 0.000 1.156 208 I CA 1.125 62.475 61.300 0.085 0.000 1.433 208 I CB -0.389 37.681 38.000 0.115 0.000 1.082 208 I HN 0.495 nan 8.210 nan 0.000 0.432 209 G N 2.387 111.225 108.800 0.064 0.000 2.212 209 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.255 209 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.255 209 G C -0.246 174.683 174.900 0.048 0.000 1.062 209 G CA 0.382 45.511 45.100 0.049 0.000 0.815 209 G HN 0.648 nan 8.290 nan 0.000 0.497 210 N N -1.941 116.793 118.700 0.058 0.000 2.405 210 N HA 0.780 5.520 4.740 -0.000 0.000 0.285 210 N C -1.694 173.839 175.510 0.039 0.000 1.262 210 N CA -2.064 51.020 53.050 0.056 0.000 0.773 210 N CB 1.459 40.000 38.487 0.089 0.000 1.490 210 N HN -0.119 nan 8.380 nan 0.000 0.486 211 P HA -0.135 nan 4.420 nan 0.000 0.218 211 P C 0.985 178.264 177.300 -0.035 0.000 1.148 211 P CA 0.767 63.866 63.100 -0.002 0.000 0.822 211 P CB 0.262 31.959 31.700 -0.005 0.000 0.784 212 V N 0.041 119.915 119.914 -0.065 0.000 2.346 212 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 212 V C 2.462 178.495 176.094 -0.102 0.000 1.037 212 V CA 2.305 64.498 62.300 -0.178 0.000 1.029 212 V CB -1.525 30.009 31.823 -0.483 0.000 0.663 212 V HN 0.240 nan 8.190 nan 0.000 0.454 213 S N -0.499 115.190 115.700 -0.017 0.000 2.402 213 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 213 S C 1.906 176.531 174.600 0.042 0.000 1.021 213 S CA 1.757 59.968 58.200 0.018 0.000 0.974 213 S CB -0.752 62.494 63.200 0.077 0.000 0.800 213 S HN 0.562 nan 8.310 nan 0.000 0.484 214 T N 3.123 117.696 114.554 0.033 0.000 2.708 214 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 214 T C 1.712 176.431 174.700 0.032 0.000 1.037 214 T CA 1.301 63.425 62.100 0.041 0.000 1.146 214 T CB -0.356 68.529 68.868 0.030 0.000 0.865 214 T HN 0.261 nan 8.240 nan 0.000 0.435 215 I N 1.151 121.718 120.570 -0.005 0.000 2.208 215 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 215 I C 2.558 178.676 176.117 0.002 0.000 1.097 215 I CA 0.957 62.248 61.300 -0.016 0.000 1.363 215 I CB -1.450 36.511 38.000 -0.064 0.000 1.051 215 I HN 0.115 nan 8.210 nan 0.000 0.413 216 V N 1.257 121.161 119.914 -0.017 0.000 2.343 216 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 216 V C 2.801 178.949 176.094 0.089 0.000 1.051 216 V CA 1.820 64.114 62.300 -0.010 0.000 1.036 216 V CB -1.075 30.680 31.823 -0.113 0.000 0.654 216 V HN 0.460 nan 8.190 nan 0.000 0.451 217 A N -0.433 122.463 122.820 0.126 0.000 1.877 217 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 217 A C 2.166 179.845 177.584 0.159 0.000 1.186 217 A CA 1.951 54.098 52.037 0.183 0.000 0.620 217 A CB -0.503 18.597 19.000 0.168 0.000 0.822 217 A HN 0.620 nan 8.150 nan 0.000 0.443 218 E N -0.269 120.009 120.200 0.129 0.000 2.077 218 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 218 E C 1.963 178.687 176.600 0.208 0.000 0.989 218 E CA 1.014 57.501 56.400 0.145 0.000 0.800 218 E CB -0.299 29.462 29.700 0.101 0.000 0.746 218 E HN 0.602 nan 8.360 nan 0.000 0.452 219 L N 0.653 121.991 121.223 0.192 0.000 1.990 219 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 219 L C 2.474 179.581 176.870 0.396 0.000 1.072 219 L CA 1.180 56.212 54.840 0.320 0.000 0.755 219 L CB -0.370 41.818 42.059 0.215 0.000 0.889 219 L HN 0.192 nan 8.230 nan 0.000 0.432 220 L N -0.717 120.669 121.223 0.271 0.000 2.042 220 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 220 L C 2.272 179.292 176.870 0.250 0.000 1.076 220 L CA 1.154 56.142 54.840 0.246 0.000 0.749 220 L CB -0.640 41.553 42.059 0.222 0.000 0.893 220 L HN 0.303 nan 8.230 nan 0.000 0.432 221 D N -0.374 120.162 120.400 0.226 0.000 2.104 221 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 221 D C 1.887 178.300 176.300 0.188 0.000 0.994 221 D CA 1.245 55.354 54.000 0.181 0.000 0.830 221 D CB -0.297 40.602 40.800 0.164 0.000 0.959 221 D HN 0.142 nan 8.370 nan 0.000 0.452 222 F N 0.596 120.615 119.950 0.116 0.000 2.027 222 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 222 F C 2.240 178.056 175.800 0.027 0.000 1.129 222 F CA 1.380 59.430 58.000 0.082 0.000 1.195 222 F CB -0.712 38.379 39.000 0.151 0.000 0.960 222 F HN -0.097 nan 8.300 nan 0.000 0.485 223 F N 0.620 120.596 119.950 0.044 0.000 2.111 223 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 223 F C 1.163 176.908 175.800 -0.093 0.000 1.088 223 F CA 1.222 59.179 58.000 -0.072 0.000 1.243 223 F CB -0.575 38.398 39.000 -0.044 0.000 0.996 223 F HN -0.159 nan 8.300 nan 0.000 0.483 232 W N 2.597 123.650 121.300 -0.411 0.000 2.518 232 W HA 0.090 4.750 4.660 -0.000 0.000 0.273 232 W C 1.061 177.196 176.519 -0.640 0.000 1.247 232 W CA 2.388 59.316 57.345 -0.694 0.000 1.288 232 W CB 0.116 28.703 29.460 -1.456 0.000 1.107 232 W HN 0.514 nan 8.180 nan 0.000 0.586 233 G N 1.068 109.714 108.800 -0.257 0.000 2.246 233 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 233 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 233 G C -0.292 174.588 174.900 -0.033 0.000 1.055 233 G CA -0.381 44.644 45.100 -0.125 0.000 0.851 233 G HN -0.018 nan 8.290 nan 0.000 0.500 234 F N -0.962 119.029 119.950 0.069 0.000 2.518 234 F HA 0.346 4.873 4.527 -0.000 0.000 0.359 234 F C 1.815 177.608 175.800 -0.013 0.000 1.118 234 F CA -0.401 57.611 58.000 0.022 0.000 1.287 234 F CB 0.977 39.977 39.000 0.000 0.000 1.132 234 F HN -0.078 nan 8.300 nan 0.000 0.587 235 V N 1.762 121.770 119.914 0.156 0.000 2.453 235 V HA 0.057 4.177 4.120 -0.000 0.000 0.247 235 V C 1.259 177.283 176.094 -0.117 0.000 1.048 235 V CA 1.742 64.002 62.300 -0.067 0.000 1.049 235 V CB -0.777 30.906 31.823 -0.234 0.000 0.672 235 V HN 0.899 nan 8.190 nan 0.000 0.457 236 G N -1.824 106.979 108.800 0.004 0.000 2.866 236 G HA2 0.657 4.617 3.960 -0.000 0.000 0.289 236 G HA3 0.657 4.617 3.960 -0.000 0.000 0.289 236 G C -1.170 173.790 174.900 0.100 0.000 1.396 236 G CA -0.147 45.005 45.100 0.085 0.000 0.848 236 G HN 0.343 nan 8.290 nan 0.000 0.515 237 A N 1.159 124.036 122.820 0.095 0.000 2.362 237 A HA 0.707 5.027 4.320 -0.000 0.000 0.276 237 A C -2.118 175.345 177.584 -0.201 0.000 1.153 237 A CA -1.192 50.855 52.037 0.018 0.000 0.813 237 A CB 0.122 19.217 19.000 0.158 0.000 1.081 237 A HN 0.383 nan 8.150 nan 0.000 0.507 238 P HA 0.135 nan 4.420 nan 0.000 0.268 238 P C -0.809 176.152 177.300 -0.565 0.000 1.205 238 P CA -0.030 62.710 63.100 -0.599 0.000 0.771 238 P CB 0.644 31.823 31.700 -0.867 0.000 0.858 239 L N 4.178 125.171 121.223 -0.384 0.000 2.366 239 L HA 0.258 4.598 4.340 -0.000 0.000 0.266 239 L C 1.188 177.955 176.870 -0.171 0.000 1.010 239 L CA -0.228 54.506 54.840 -0.176 0.000 0.879 239 L CB 0.026 42.172 42.059 0.145 0.000 1.228 239 L HN 0.363 nan 8.230 nan 0.000 0.439 240 H N 1.748 120.776 119.070 -0.070 0.000 2.276 240 H HA 0.010 4.566 4.556 -0.000 0.000 0.307 240 H C 0.478 175.796 175.328 -0.018 0.000 1.061 240 H CA 1.715 57.722 56.048 -0.069 0.000 1.336 240 H CB 0.310 30.022 29.762 -0.083 0.000 1.396 240 H HN 0.567 nan 8.280 nan 0.000 0.503 241 D N 0.844 121.331 120.400 0.144 0.000 2.117 241 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 241 D C -0.757 175.605 176.300 0.102 0.000 0.987 241 D CA 0.826 54.879 54.000 0.088 0.000 0.829 241 D CB -1.543 39.294 40.800 0.061 0.000 0.961 241 D HN 0.361 nan 8.370 nan 0.000 0.460 242 P HA -0.022 nan 4.420 nan 0.000 0.228 242 P C 0.973 178.479 177.300 0.342 0.000 1.151 242 P CA 0.541 63.773 63.100 0.220 0.000 0.770 242 P CB -0.073 31.772 31.700 0.242 0.000 0.786 243 C N -1.138 118.316 119.300 0.257 0.000 2.435 243 C HA -0.132 4.328 4.460 -0.000 0.000 0.279 243 C C 2.775 177.797 174.990 0.053 0.000 1.321 243 C CA 1.910 61.048 59.018 0.201 0.000 1.752 243 C CB -1.839 25.915 27.740 0.023 0.000 1.959 243 C HN 0.381 nan 8.230 nan 0.000 0.500 244 T N 0.503 115.067 114.554 0.017 0.000 2.652 244 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 244 T C 1.602 176.356 174.700 0.089 0.000 1.039 244 T CA 1.628 63.719 62.100 -0.015 0.000 1.153 244 T CB -0.399 68.450 68.868 -0.032 0.000 0.863 244 T HN 0.287 nan 8.240 nan 0.000 0.428 245 I N 2.780 123.412 120.570 0.104 0.000 2.226 245 I HA -0.023 4.147 4.170 -0.000 0.000 0.245 245 I C 3.215 179.423 176.117 0.152 0.000 1.100 245 I CA 1.214 62.577 61.300 0.105 0.000 1.374 245 I CB -1.924 36.117 38.000 0.068 0.000 1.057 245 I HN 0.398 nan 8.210 nan 0.000 0.413 246 A N -0.096 122.876 122.820 0.253 0.000 1.940 246 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 246 A C 2.251 180.069 177.584 0.390 0.000 1.176 246 A CA 1.588 53.849 52.037 0.373 0.000 0.631 246 A CB -1.259 18.157 19.000 0.693 0.000 0.814 246 A HN 0.616 nan 8.150 nan 0.000 0.446 247 W N 0.489 121.776 121.300 -0.023 0.000 2.388 247 W HA -0.096 4.564 4.660 -0.000 0.000 0.294 247 W C 1.655 178.136 176.519 -0.064 0.000 1.212 247 W CA 1.668 58.859 57.345 -0.257 0.000 1.271 247 W CB -0.168 28.857 29.460 -0.725 0.000 1.126 247 W HN 0.248 nan 8.180 nan 0.000 0.535 248 L N 0.054 121.326 121.223 0.083 0.000 2.093 248 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 248 L C 2.398 179.189 176.870 -0.133 0.000 1.085 248 L CA 1.046 55.842 54.840 -0.074 0.000 0.755 248 L CB -0.806 41.291 42.059 0.064 0.000 0.904 248 L HN 0.079 nan 8.230 nan 0.000 0.435 249 L N -0.819 120.382 121.223 -0.037 0.000 2.068 249 L HA -0.048 4.292 4.340 -0.000 0.000 0.204 249 L C 0.676 177.521 176.870 -0.042 0.000 1.076 249 L CA 1.012 55.833 54.840 -0.030 0.000 0.753 249 L CB -0.021 42.047 42.059 0.014 0.000 0.910 249 L HN 0.136 nan 8.230 nan 0.000 0.439 250 K N -0.191 120.212 120.400 0.004 0.000 2.992 250 K HA 0.236 4.556 4.320 -0.000 0.000 0.178 250 K C -2.132 174.504 176.600 0.059 0.000 1.122 250 K CA -1.287 55.013 56.287 0.020 0.000 0.926 250 K CB 1.085 33.626 32.500 0.069 0.000 1.121 250 K HN -0.111 nan 8.250 nan 0.000 0.610 251 P HA -0.214 nan 4.420 nan 0.000 0.221 251 P C 0.972 178.313 177.300 0.069 0.000 1.145 251 P CA 1.203 64.126 63.100 -0.294 0.000 0.795 251 P CB 0.353 31.644 31.700 -0.682 0.000 0.775 252 E N 0.605 120.822 120.200 0.028 0.000 2.418 252 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 252 E C 1.874 178.505 176.600 0.051 0.000 1.026 252 E CA 0.521 56.948 56.400 0.045 0.000 0.862 252 E CB -1.061 28.643 29.700 0.007 0.000 0.799 252 E HN 0.311 nan 8.360 nan 0.000 0.518 253 L N -0.192 121.061 121.223 0.051 0.000 2.376 253 L HA 0.064 4.404 4.340 -0.000 0.000 0.219 253 L C 0.600 177.282 176.870 -0.315 0.000 1.133 253 L CA 0.572 55.325 54.840 -0.146 0.000 0.816 253 L CB -0.170 41.734 42.059 -0.258 0.000 0.933 253 L HN -0.032 nan 8.230 nan 0.000 0.449 254 F N -1.327 118.686 119.950 0.104 0.000 2.507 254 F HA 0.338 4.865 4.527 0.000 0.000 0.327 254 F C 0.516 176.392 175.800 0.127 0.000 1.068 254 F CA -0.788 57.297 58.000 0.141 0.000 0.965 254 F CB 1.491 40.663 39.000 0.287 0.000 1.192 254 F HN -0.391 nan 8.300 nan 0.000 0.476 255 T N 1.201 115.926 114.554 0.285 0.000 2.824 255 T HA 0.600 4.950 4.350 -0.000 0.000 0.280 255 T C -0.632 174.199 174.700 0.219 0.000 0.995 255 T CA -0.776 61.449 62.100 0.209 0.000 1.009 255 T CB 1.268 70.216 68.868 0.132 0.000 0.955 255 T HN 0.671 nan 8.240 nan 0.000 0.452 256 S N 0.877 116.691 115.700 0.191 0.000 2.588 256 S HA 0.848 5.318 4.470 -0.000 0.000 0.275 256 S C -0.745 173.920 174.600 0.108 0.000 1.130 256 S CA -0.938 57.347 58.200 0.142 0.000 0.855 256 S CB 1.445 64.733 63.200 0.147 0.000 1.116 256 S HN 0.839 nan 8.310 nan 0.000 0.472 257 V N -1.391 118.566 119.914 0.072 0.000 2.735 257 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 257 V C -0.699 175.408 176.094 0.021 0.000 1.061 257 V CA -0.833 61.490 62.300 0.038 0.000 0.913 257 V CB 1.478 33.299 31.823 -0.003 0.000 1.005 257 V HN 1.009 nan 8.190 nan 0.000 0.428 258 E N 3.665 123.884 120.200 0.031 0.000 2.089 258 E HA 0.581 4.931 4.350 -0.000 0.000 0.284 258 E C -0.680 175.946 176.600 0.043 0.000 1.023 258 E CA -0.561 55.868 56.400 0.049 0.000 0.819 258 E CB 0.793 30.541 29.700 0.080 0.000 1.076 258 E HN 0.536 nan 8.360 nan 0.000 0.396 259 R N 2.125 122.641 120.500 0.027 0.000 2.817 259 R HA 0.284 4.624 4.340 -0.000 0.000 0.268 259 R C -1.289 175.074 176.300 0.105 0.000 1.027 259 R CA -0.976 55.131 56.100 0.012 0.000 0.928 259 R CB 0.625 30.863 30.300 -0.104 0.000 1.228 259 R HN 0.477 nan 8.270 nan 0.000 0.469 260 W N 1.698 122.979 121.300 -0.032 0.000 2.287 260 W HA 0.432 5.092 4.660 -0.000 0.000 0.313 260 W C -0.796 175.682 176.519 -0.069 0.000 1.267 260 W CA -0.112 57.224 57.345 -0.015 0.000 1.201 260 W CB 0.767 30.227 29.460 0.002 0.000 1.196 260 W HN 0.135 nan 8.180 nan 0.000 0.536 261 V N 7.022 126.354 119.914 -0.970 0.000 2.448 261 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 261 V C 0.492 175.449 176.094 -1.895 0.000 1.025 261 V CA -0.771 60.772 62.300 -1.262 0.000 0.859 261 V CB 1.049 32.252 31.823 -1.035 0.000 0.988 261 V HN 0.747 nan 8.190 nan 0.000 0.431 262 G N 2.802 110.522 108.800 -1.799 0.000 2.420 262 G HA2 0.632 4.592 3.960 -0.000 0.000 0.331 262 G HA3 0.632 4.592 3.960 -0.000 0.000 0.331 262 G C -1.178 173.365 174.900 -0.595 0.000 1.168 262 G CA -0.572 43.907 45.100 -1.036 0.000 0.936 262 G HN 0.530 nan 8.290 nan 0.000 0.479 263 V N 1.416 121.114 119.914 -0.360 0.000 2.370 263 V HA 0.265 4.385 4.120 -0.000 0.000 0.283 263 V C 0.127 176.172 176.094 -0.083 0.000 1.023 263 V CA -0.787 61.385 62.300 -0.213 0.000 0.857 263 V CB 1.337 33.077 31.823 -0.139 0.000 0.985 263 V HN 0.823 nan 8.190 nan 0.000 0.443 264 E N 3.346 123.517 120.200 -0.049 0.000 2.376 264 E HA 0.192 4.542 4.350 -0.000 0.000 0.266 264 E C 0.932 177.528 176.600 -0.007 0.000 1.009 264 E CA 0.591 56.989 56.400 -0.002 0.000 0.902 264 E CB 1.143 30.857 29.700 0.023 0.000 0.972 264 E HN 0.850 nan 8.360 nan 0.000 0.439 265 T N 0.400 114.952 114.554 -0.004 0.000 3.004 265 T HA 0.117 4.467 4.350 -0.000 0.000 0.266 265 T C 0.884 175.573 174.700 -0.017 0.000 0.986 265 T CA -0.101 61.986 62.100 -0.021 0.000 0.902 265 T CB 0.135 68.992 68.868 -0.020 0.000 1.118 265 T HN 0.452 nan 8.240 nan 0.000 0.522 266 Q N 0.866 120.664 119.800 -0.002 0.000 2.280 266 Q HA 0.348 4.688 4.340 -0.000 0.000 0.228 266 Q C 1.221 177.216 176.000 -0.008 0.000 0.857 266 Q CA -0.226 55.574 55.803 -0.006 0.000 0.939 266 Q CB 0.825 29.563 28.738 -0.000 0.000 1.114 266 Q HN 0.585 nan 8.270 nan 0.000 0.514 267 G N 1.243 110.047 108.800 0.006 0.000 2.594 267 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.243 267 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.243 267 G C 0.365 175.242 174.900 -0.037 0.000 1.229 267 G CA -0.215 44.884 45.100 -0.000 0.000 0.843 267 G HN 0.084 nan 8.290 nan 0.000 0.578 268 K N -0.196 120.129 120.400 -0.126 0.000 2.062 268 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 268 K C 0.963 177.407 176.600 -0.260 0.000 1.051 268 K CA 1.249 57.371 56.287 -0.275 0.000 0.941 268 K CB -0.121 32.066 32.500 -0.521 0.000 0.719 268 K HN 0.555 nan 8.250 nan 0.000 0.440 269 Y N -0.255 120.077 120.300 0.054 0.000 2.481 269 Y HA 0.147 4.697 4.550 -0.000 0.000 0.247 269 Y C 0.972 176.920 175.900 0.080 0.000 1.151 269 Y CA 0.296 58.432 58.100 0.061 0.000 1.238 269 Y CB 1.025 39.510 38.460 0.041 0.000 1.179 269 Y HN 0.169 nan 8.280 nan 0.000 0.524 270 T N -3.701 110.974 114.554 0.202 0.000 3.170 270 T HA 0.197 4.547 4.350 -0.000 0.000 0.288 270 T C 0.237 175.026 174.700 0.148 0.000 0.992 270 T CA -0.372 61.829 62.100 0.168 0.000 0.909 270 T CB -0.110 68.835 68.868 0.128 0.000 1.133 270 T HN 0.013 nan 8.240 nan 0.000 0.530 271 Q N 1.092 120.986 119.800 0.156 0.000 2.286 271 Q HA 0.390 4.730 4.340 -0.000 0.000 0.290 271 Q C 1.359 177.460 176.000 0.169 0.000 1.049 271 Q CA 1.371 57.236 55.803 0.103 0.000 0.923 271 Q CB 0.206 28.959 28.738 0.026 0.000 1.183 271 Q HN 0.696 nan 8.270 nan 0.000 0.383 272 G N 2.382 111.225 108.800 0.072 0.000 2.176 272 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.253 272 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.253 272 G C 0.155 175.109 174.900 0.091 0.000 0.979 272 G CA 0.163 45.316 45.100 0.089 0.000 0.641 272 G HN 0.594 nan 8.290 nan 0.000 0.530 273 M N 2.768 122.414 119.600 0.077 0.000 2.239 273 M HA 0.438 4.918 4.480 -0.000 0.000 0.348 273 M C 1.080 177.346 176.300 -0.057 0.000 1.239 273 M CA 0.914 56.235 55.300 0.035 0.000 1.114 273 M CB 0.453 33.078 32.600 0.041 0.000 1.641 273 M HN 0.470 nan 8.290 nan 0.000 0.453 274 T N 2.927 117.421 114.554 -0.099 0.000 2.727 274 T HA 0.464 4.814 4.350 -0.000 0.000 0.298 274 T C -0.333 174.238 174.700 -0.214 0.000 0.942 274 T CA -1.010 60.946 62.100 -0.241 0.000 0.997 274 T CB 0.158 68.863 68.868 -0.272 0.000 0.917 274 T HN 0.440 nan 8.240 nan 0.000 0.487 275 V N 4.914 124.670 119.914 -0.263 0.000 2.368 275 V HA 0.299 4.419 4.120 -0.000 0.000 0.266 275 V C 0.166 176.109 176.094 -0.252 0.000 1.045 275 V CA -0.665 61.538 62.300 -0.162 0.000 0.899 275 V CB 0.883 32.678 31.823 -0.047 0.000 1.006 275 V HN 0.833 nan 8.190 nan 0.000 0.470 276 V N 4.089 123.929 119.914 -0.124 0.000 2.357 276 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 276 V C 0.137 176.256 176.094 0.042 0.000 1.018 276 V CA -0.523 61.715 62.300 -0.103 0.000 0.841 276 V CB 1.743 33.511 31.823 -0.092 0.000 0.991 276 V HN 0.879 nan 8.190 nan 0.000 0.437 277 D N 3.102 123.574 120.400 0.120 0.000 2.619 277 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 277 D C 0.789 177.048 176.300 -0.068 0.000 1.133 277 D CA -0.166 53.924 54.000 0.151 0.000 1.017 277 D CB 0.024 41.011 40.800 0.312 0.000 1.077 277 D HN 0.562 nan 8.370 nan 0.000 0.503 278 Y N 1.818 121.983 120.300 -0.225 0.000 2.181 278 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 278 Y C 0.539 176.050 175.900 -0.650 0.000 1.146 278 Y CA 1.636 59.454 58.100 -0.469 0.000 1.164 278 Y CB 0.003 38.135 38.460 -0.547 0.000 0.982 278 Y HN 0.306 nan 8.280 nan 0.000 0.515 279 Y N -1.620 118.636 120.300 -0.073 0.000 2.571 279 Y HA 0.167 4.717 4.550 -0.000 0.000 0.275 279 Y C -0.635 175.284 175.900 0.032 0.000 1.179 279 Y CA -0.860 57.216 58.100 -0.040 0.000 1.242 279 Y CB -0.917 37.614 38.460 0.119 0.000 1.126 279 Y HN 0.071 nan 8.280 nan 0.000 0.524 280 Y N -1.031 119.333 120.300 0.107 0.000 3.125 280 Y HA -0.265 4.285 4.550 -0.000 0.000 0.200 280 Y C 0.685 176.629 175.900 0.074 0.000 1.373 280 Y CA -0.169 57.972 58.100 0.069 0.000 1.180 280 Y CB -2.054 36.426 38.460 0.034 0.000 1.381 280 Y HN 0.260 nan 8.280 nan 0.000 0.501 281 L N -1.084 120.248 121.223 0.180 0.000 2.513 281 L HA 0.090 4.430 4.340 -0.000 0.000 0.222 281 L C 1.492 178.398 176.870 0.060 0.000 1.096 281 L CA 0.859 55.775 54.840 0.126 0.000 0.857 281 L CB 0.152 42.287 42.059 0.128 0.000 1.026 281 L HN 0.530 nan 8.230 nan 0.000 0.469 282 T N -3.532 111.039 114.554 0.029 0.000 2.897 282 T HA 0.385 4.735 4.350 -0.000 0.000 0.278 282 T C 1.147 175.791 174.700 -0.094 0.000 0.981 282 T CA -0.046 62.000 62.100 -0.091 0.000 0.973 282 T CB 1.838 70.539 68.868 -0.278 0.000 1.092 282 T HN 0.073 nan 8.240 nan 0.000 0.543 283 G N 0.422 109.125 108.800 -0.161 0.000 2.813 283 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 283 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 283 G C 0.376 175.181 174.900 -0.158 0.000 1.150 283 G CA -0.432 44.595 45.100 -0.122 0.000 0.785 283 G HN 0.697 nan 8.290 nan 0.000 0.535 284 N N 1.218 119.733 118.700 -0.310 0.000 2.483 284 N HA 0.177 4.917 4.740 -0.000 0.000 0.264 284 N C 0.022 175.457 175.510 -0.126 0.000 1.197 284 N CA 0.021 52.812 53.050 -0.432 0.000 0.927 284 N CB 1.222 38.916 38.487 -1.322 0.000 1.065 284 N HN -0.042 nan 8.380 nan 0.000 0.461 285 K N 2.897 123.283 120.400 -0.023 0.000 2.416 285 K HA 0.164 4.484 4.320 -0.000 0.000 0.283 285 K C -2.268 174.475 176.600 0.239 0.000 1.037 285 K CA -1.171 55.177 56.287 0.101 0.000 0.995 285 K CB 0.068 32.620 32.500 0.086 0.000 0.938 285 K HN 0.325 nan 8.250 nan 0.000 0.475 286 P HA -0.062 nan 4.420 nan 0.000 0.263 286 P C -0.604 176.828 177.300 0.221 0.000 1.175 286 P CA 0.362 63.616 63.100 0.258 0.000 0.761 286 P CB 0.445 32.261 31.700 0.193 0.000 0.794 287 N N 1.193 120.018 118.700 0.208 0.000 2.159 287 N HA 0.332 5.071 4.740 -0.000 0.000 0.217 287 N C -0.475 175.097 175.510 0.105 0.000 1.223 287 N CA -0.312 52.833 53.050 0.157 0.000 0.896 287 N CB 0.607 39.212 38.487 0.197 0.000 1.064 287 N HN 0.314 nan 8.380 nan 0.000 0.518 288 A N -0.463 122.409 122.820 0.086 0.000 2.549 288 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 288 A C -1.156 176.435 177.584 0.010 0.000 1.061 288 A CA -0.552 51.519 52.037 0.055 0.000 0.690 288 A CB 1.069 20.167 19.000 0.163 0.000 1.287 288 A HN 0.035 nan 8.150 nan 0.000 0.402 289 T N 1.763 116.286 114.554 -0.052 0.000 2.753 289 T HA 0.481 4.831 4.350 -0.000 0.000 0.297 289 T C -0.444 174.174 174.700 -0.136 0.000 0.981 289 T CA -0.144 61.910 62.100 -0.078 0.000 0.956 289 T CB 0.538 69.338 68.868 -0.113 0.000 0.936 289 T HN 0.497 nan 8.240 nan 0.000 0.463 290 V N 5.768 125.639 119.914 -0.071 0.000 2.333 290 V HA 0.316 4.436 4.120 -0.000 0.000 0.274 290 V C 0.411 176.474 176.094 -0.052 0.000 1.028 290 V CA -0.762 61.496 62.300 -0.069 0.000 0.851 290 V CB 0.858 32.664 31.823 -0.028 0.000 1.000 290 V HN 0.901 nan 8.190 nan 0.000 0.456 291 M N 4.625 124.161 119.600 -0.106 0.000 2.219 291 M HA 0.143 4.623 4.480 -0.000 0.000 0.353 291 M C 0.855 177.173 176.300 0.031 0.000 1.304 291 M CA 0.209 55.492 55.300 -0.028 0.000 1.115 291 M CB 1.068 33.608 32.600 -0.100 0.000 1.664 291 M HN 0.674 nan 8.290 nan 0.000 0.459 292 V N -2.026 117.940 119.914 0.086 0.000 3.562 292 V HA 0.426 4.546 4.120 -0.000 0.000 0.270 292 V C -0.097 176.040 176.094 0.072 0.000 1.418 292 V CA 0.138 62.477 62.300 0.065 0.000 1.033 292 V CB 0.654 32.518 31.823 0.069 0.000 0.820 292 V HN 0.793 nan 8.190 nan 0.000 0.441 293 D N -0.916 119.549 120.400 0.108 0.000 2.609 293 D HA 0.658 5.298 4.640 -0.000 0.000 0.239 293 D C -1.657 174.671 176.300 0.047 0.000 1.229 293 D CA -0.078 53.962 54.000 0.066 0.000 0.808 293 D CB 3.003 43.834 40.800 0.051 0.000 1.448 293 D HN 0.092 nan 8.370 nan 0.000 0.433 294 V N 1.279 121.141 119.914 -0.087 0.000 2.971 294 V HA 0.393 4.513 4.120 -0.000 0.000 0.309 294 V C -1.454 174.504 176.094 -0.226 0.000 1.130 294 V CA -0.757 61.346 62.300 -0.327 0.000 0.964 294 V CB 2.181 33.686 31.823 -0.531 0.000 1.029 294 V HN 0.584 nan 8.190 nan 0.000 0.427 295 D N 4.813 125.065 120.400 -0.246 0.000 2.416 295 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 295 D C 1.133 177.377 176.300 -0.093 0.000 1.250 295 D CA 0.208 54.131 54.000 -0.128 0.000 0.967 295 D CB 0.628 41.366 40.800 -0.103 0.000 1.059 295 D HN 0.627 nan 8.370 nan 0.000 0.512 296 R N 2.725 123.186 120.500 -0.065 0.000 2.083 296 R HA -0.243 4.097 4.340 -0.000 0.000 0.237 296 R C 1.627 177.953 176.300 0.043 0.000 1.137 296 R CA 1.561 57.654 56.100 -0.011 0.000 0.951 296 R CB 0.075 30.349 30.300 -0.044 0.000 0.851 296 R HN 0.355 nan 8.270 nan 0.000 0.434 297 Q N -0.168 119.623 119.800 -0.014 0.000 2.061 297 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 297 Q C 1.865 177.870 176.000 0.009 0.000 0.984 297 Q CA 2.267 58.058 55.803 -0.020 0.000 0.846 297 Q CB -0.840 27.879 28.738 -0.032 0.000 0.902 297 Q HN 0.495 nan 8.270 nan 0.000 0.421 298 G N -0.540 108.265 108.800 0.010 0.000 2.442 298 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 298 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 298 G C 1.298 176.228 174.900 0.051 0.000 1.141 298 G CA 0.763 45.870 45.100 0.012 0.000 0.763 298 G HN 0.467 nan 8.290 nan 0.000 0.554 299 F N 1.414 121.313 119.950 -0.086 0.000 2.102 299 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 299 F C 2.655 178.472 175.800 0.029 0.000 1.105 299 F CA 1.408 59.379 58.000 -0.049 0.000 1.239 299 F CB -0.388 38.557 39.000 -0.092 0.000 0.991 299 F HN 0.006 nan 8.300 nan 0.000 0.474 300 V N 0.758 120.645 119.914 -0.045 0.000 2.295 300 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 300 V C 2.159 178.272 176.094 0.032 0.000 1.049 300 V CA 2.227 64.517 62.300 -0.016 0.000 1.024 300 V CB -0.829 30.997 31.823 0.004 0.000 0.648 300 V HN 0.278 nan 8.190 nan 0.000 0.447 301 D N -0.062 120.342 120.400 0.006 0.000 2.133 301 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 301 D C 1.964 178.261 176.300 -0.006 0.000 0.997 301 D CA 1.302 55.311 54.000 0.014 0.000 0.840 301 D CB -0.375 40.427 40.800 0.003 0.000 0.947 301 D HN 0.360 nan 8.370 nan 0.000 0.452 302 L N 0.442 121.635 121.223 -0.049 0.000 2.017 302 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 302 L C 2.069 178.870 176.870 -0.114 0.000 1.073 302 L CA 1.340 56.140 54.840 -0.066 0.000 0.745 302 L CB -0.690 41.338 42.059 -0.051 0.000 0.894 302 L HN 0.018 nan 8.230 nan 0.000 0.432 303 L N -0.123 120.973 121.223 -0.212 0.000 2.027 303 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 303 L C 2.516 179.246 176.870 -0.233 0.000 1.074 303 L CA 2.115 56.763 54.840 -0.320 0.000 0.745 303 L CB -1.368 40.352 42.059 -0.566 0.000 0.898 303 L HN 0.306 nan 8.230 nan 0.000 0.433 304 A N -0.807 122.021 122.820 0.014 0.000 1.902 304 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 304 A C 2.094 179.719 177.584 0.068 0.000 1.181 304 A CA 1.837 53.973 52.037 0.165 0.000 0.623 304 A CB -0.920 18.263 19.000 0.306 0.000 0.818 304 A HN 0.583 nan 8.150 nan 0.000 0.443 305 D N -0.841 119.578 120.400 0.030 0.000 2.123 305 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 305 D C 2.066 178.373 176.300 0.012 0.000 0.976 305 D CA 1.013 55.025 54.000 0.020 0.000 0.831 305 D CB -0.067 40.738 40.800 0.009 0.000 0.974 305 D HN 0.193 nan 8.370 nan 0.000 0.469 306 R N 0.052 120.542 120.500 -0.018 0.000 2.148 306 R HA 0.038 4.378 4.340 -0.000 0.000 0.223 306 R C 2.405 178.726 176.300 0.035 0.000 1.088 306 R CA 0.227 56.313 56.100 -0.023 0.000 0.985 306 R CB -0.780 29.474 30.300 -0.076 0.000 0.880 306 R HN 0.369 nan 8.270 nan 0.000 0.451 307 L N 1.000 122.252 121.223 0.049 0.000 2.265 307 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 307 L C 2.127 179.109 176.870 0.187 0.000 1.117 307 L CA 1.226 56.161 54.840 0.158 0.000 0.782 307 L CB -0.297 41.789 42.059 0.045 0.000 0.914 307 L HN 0.135 nan 8.230 nan 0.000 0.441 308 K N -0.514 119.948 120.400 0.104 0.000 2.211 308 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 308 K C 1.980 178.605 176.600 0.042 0.000 1.050 308 K CA 1.074 57.405 56.287 0.073 0.000 0.945 308 K CB -0.269 32.257 32.500 0.042 0.000 0.732 308 K HN 0.160 nan 8.250 nan 0.000 0.451 309 F N 1.106 120.951 119.950 -0.175 0.000 2.184 309 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 309 F C 1.178 176.728 175.800 -0.418 0.000 1.076 309 F CA 1.563 59.346 58.000 -0.363 0.000 1.295 309 F CB -0.102 38.552 39.000 -0.578 0.000 1.026 309 F HN 0.012 nan 8.300 nan 0.000 0.494 310 Y N 0.328 120.701 120.300 0.121 0.000 2.495 310 Y HA 0.452 5.002 4.550 -0.000 0.000 0.293 310 Y C 1.380 177.261 175.900 -0.031 0.000 1.186 310 Y CA -0.397 57.725 58.100 0.037 0.000 1.266 310 Y CB -1.385 37.132 38.460 0.096 0.000 1.101 310 Y HN 0.118 nan 8.280 nan 0.000 0.517 311 A N 0.000 122.831 122.820 0.018 0.000 2.254 311 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 311 A CA 0.000 52.038 52.037 0.001 0.000 0.836 311 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486