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 1fnt_1_b DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYDNP LADAEEALEP SYIFEYLATV DATA SEQUENCE MYQRRSKMNP LWNAIIVAGV QSNGDQFLRY VNLLGVTYSS PTLATGFGAH DATA SEQUENCE MANPLLRKVV DRESDIPKTT VQVAEEAIVN AMRVLYYRDA RSSRNFSLAI DATA SEQUENCE IDKNTGLTFK KNLQVENMKW DFAKDIKGYG TQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.770 174.700 0.116 0.000 1.109 -8 T CA 0.000 62.169 62.100 0.116 0.000 1.349 -8 T CB 0.000 68.918 68.868 0.083 0.000 0.612 -7 Q N 0.123 120.005 119.800 0.138 0.000 3.074 -7 Q HA 0.539 4.879 4.340 -0.000 0.000 0.333 -7 Q C -2.165 173.747 176.000 -0.146 0.000 0.828 -7 Q CA -1.187 54.630 55.803 0.023 0.000 0.898 -7 Q CB 1.279 30.044 28.738 0.045 0.000 1.450 -7 Q HN 0.680 nan 8.270 nan 0.000 0.488 -6 Q N 0.578 120.182 119.800 -0.327 0.000 2.379 -6 Q HA 0.640 4.979 4.340 -0.000 0.000 0.278 -6 Q C -2.724 172.887 176.000 -0.649 0.000 1.068 -6 Q CA -1.780 53.664 55.803 -0.598 0.000 0.816 -6 Q CB 2.644 31.201 28.738 -0.301 0.000 1.387 -6 Q HN 0.549 nan 8.270 nan 0.000 0.413 -5 P HA 0.139 nan 4.420 nan 0.000 0.280 -5 P C -0.273 176.878 177.300 -0.248 0.000 1.244 -5 P CA -0.260 62.480 63.100 -0.599 0.000 0.784 -5 P CB 1.118 32.353 31.700 -0.774 0.000 0.913 -4 I N 1.830 122.331 120.570 -0.114 0.000 3.341 -4 I HA 0.078 4.248 4.170 -0.000 0.000 0.243 -4 I C 0.935 177.096 176.117 0.074 0.000 1.094 -4 I CA 0.483 61.785 61.300 0.003 0.000 1.507 -4 I CB -0.841 37.149 38.000 -0.016 0.000 1.441 -4 I HN 0.041 nan 8.210 nan 0.000 0.465 -3 V N 2.643 122.572 119.914 0.025 0.000 2.481 -3 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 -3 V C 0.131 176.269 176.094 0.074 0.000 1.042 -3 V CA -0.431 61.908 62.300 0.065 0.000 0.928 -3 V CB 1.025 32.850 31.823 0.004 0.000 0.986 -3 V HN 0.581 nan 8.190 nan 0.000 0.462 -2 T N 1.186 115.805 114.554 0.109 0.000 2.840 -2 T HA 0.711 5.060 4.350 -0.000 0.000 0.287 -2 T C 0.183 174.951 174.700 0.113 0.000 0.991 -2 T CA -0.218 61.948 62.100 0.109 0.000 0.964 -2 T CB 1.319 70.258 68.868 0.117 0.000 0.954 -2 T HN 0.940 nan 8.240 nan 0.000 0.438 2 S N -0.072 115.706 115.700 0.129 0.000 2.669 2 S HA 0.746 5.216 4.470 -0.000 0.000 0.270 2 S C -0.952 173.710 174.600 0.103 0.000 1.225 2 S CA -0.419 57.868 58.200 0.145 0.000 0.991 2 S CB 1.399 64.706 63.200 0.178 0.000 0.987 2 S HN 0.632 nan 8.310 nan 0.000 0.552 3 V N 2.809 122.786 119.914 0.105 0.000 2.559 3 V HA 0.343 4.463 4.120 -0.000 0.000 0.289 3 V C -0.322 175.828 176.094 0.094 0.000 1.036 3 V CA -0.602 61.748 62.300 0.084 0.000 0.887 3 V CB 0.906 32.769 31.823 0.067 0.000 1.022 3 V HN 0.820 nan 8.190 nan 0.000 0.442 4 I N 2.798 123.414 120.570 0.076 0.000 2.566 4 I HA 1.008 5.177 4.170 -0.000 0.000 0.303 4 I C 0.052 176.217 176.117 0.080 0.000 0.983 4 I CA 0.021 61.368 61.300 0.079 0.000 1.235 4 I CB 2.141 40.173 38.000 0.053 0.000 1.386 4 I HN 0.713 nan 8.210 nan 0.000 0.494 5 S N 6.053 121.806 115.700 0.087 0.000 2.567 5 S HA 0.745 5.215 4.470 -0.000 0.000 0.270 5 S C -0.778 173.875 174.600 0.088 0.000 1.152 5 S CA -0.874 57.381 58.200 0.091 0.000 0.835 5 S CB 1.710 64.967 63.200 0.094 0.000 1.115 5 S HN 1.199 nan 8.310 nan 0.000 0.459 6 M N -0.049 119.609 119.600 0.096 0.000 2.694 6 M HA 0.620 5.100 4.480 -0.000 0.000 0.276 6 M C -2.428 173.941 176.300 0.114 0.000 1.167 6 M CA -0.788 54.568 55.300 0.093 0.000 0.849 6 M CB 1.636 34.291 32.600 0.092 0.000 1.705 6 M HN 0.656 nan 8.290 nan 0.000 0.504 7 K N 1.043 121.490 120.400 0.078 0.000 2.139 7 K HA 0.838 5.158 4.320 -0.000 0.000 0.243 7 K C -1.460 175.210 176.600 0.117 0.000 0.983 7 K CA -0.539 55.761 56.287 0.021 0.000 0.890 7 K CB 1.408 33.884 32.500 -0.040 0.000 1.090 7 K HN 0.711 nan 8.250 nan 0.000 0.445 8 Y N -2.527 117.779 120.300 0.009 0.000 2.744 8 Y HA 0.203 4.752 4.550 -0.000 0.000 0.330 8 Y C 0.268 176.171 175.900 0.005 0.000 1.263 8 Y CA -1.246 56.859 58.100 0.008 0.000 1.065 8 Y CB 0.073 38.539 38.460 0.011 0.000 1.306 8 Y HN 0.645 nan 8.280 nan 0.000 0.459 9 D N 0.320 120.861 120.400 0.235 0.000 2.157 9 D HA -0.267 4.372 4.640 -0.000 0.000 0.191 9 D C 0.594 176.907 176.300 0.022 0.000 1.004 9 D CA 2.654 56.722 54.000 0.114 0.000 0.854 9 D CB -0.414 40.464 40.800 0.130 0.000 0.936 9 D HN 0.746 nan 8.370 nan 0.000 0.446 10 N N -0.852 117.880 118.700 0.052 0.000 2.420 10 N HA 0.306 5.046 4.740 -0.000 0.000 0.185 10 N C 1.156 176.451 175.510 -0.359 0.000 1.033 10 N CA 0.938 53.955 53.050 -0.055 0.000 0.879 10 N CB 0.542 39.134 38.487 0.175 0.000 1.071 10 N HN 0.325 nan 8.380 nan 0.000 0.437 11 G N -0.225 107.918 108.800 -1.094 0.000 3.039 11 G HA2 0.564 4.523 3.960 -0.000 0.000 0.202 11 G HA3 0.564 4.523 3.960 -0.000 0.000 0.202 11 G C -1.477 172.729 174.900 -1.156 0.000 1.151 11 G CA -0.131 44.444 45.100 -0.875 0.000 0.836 11 G HN 0.082 nan 8.290 nan 0.000 0.598 12 V N -1.802 117.872 119.914 -0.400 0.000 3.130 12 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 12 V C -0.730 175.496 176.094 0.221 0.000 1.158 12 V CA -1.114 61.163 62.300 -0.038 0.000 1.029 12 V CB 1.599 33.406 31.823 -0.027 0.000 1.057 12 V HN 0.737 nan 8.190 nan 0.000 0.436 13 I N 1.785 122.487 120.570 0.221 0.000 3.002 13 I HA 0.709 4.878 4.170 -0.000 0.000 0.310 13 I C -0.942 175.251 176.117 0.127 0.000 1.087 13 I CA -0.899 60.511 61.300 0.183 0.000 1.017 13 I CB 2.392 40.496 38.000 0.173 0.000 1.226 13 I HN 0.786 nan 8.210 nan 0.000 0.443 14 I N 2.640 123.282 120.570 0.120 0.000 2.675 14 I HA 0.593 4.763 4.170 -0.000 0.000 0.284 14 I C -1.399 174.791 176.117 0.122 0.000 1.285 14 I CA -0.021 61.342 61.300 0.105 0.000 1.079 14 I CB 1.142 39.193 38.000 0.086 0.000 1.318 14 I HN 0.764 nan 8.210 nan 0.000 0.439 15 A N 5.562 128.445 122.820 0.105 0.000 2.322 15 A HA 1.041 5.361 4.320 -0.000 0.000 0.327 15 A C -0.795 176.842 177.584 0.088 0.000 1.134 15 A CA -0.101 52.008 52.037 0.119 0.000 0.831 15 A CB 1.846 20.881 19.000 0.057 0.000 1.288 15 A HN 1.537 nan 8.150 nan 0.000 0.472 16 A N 1.631 124.519 122.820 0.114 0.000 2.458 16 A HA 0.508 4.828 4.320 -0.000 0.000 0.304 16 A C -0.708 176.972 177.584 0.160 0.000 1.026 16 A CA -0.190 51.907 52.037 0.100 0.000 1.021 16 A CB -0.363 18.703 19.000 0.110 0.000 1.479 16 A HN 1.387 nan 8.150 nan 0.000 0.385 17 D N 1.674 122.146 120.400 0.121 0.000 2.383 17 D HA 0.015 4.655 4.640 -0.000 0.000 0.233 17 D C 0.166 176.584 176.300 0.197 0.000 1.233 17 D CA 0.106 54.232 54.000 0.210 0.000 0.881 17 D CB 0.549 41.442 40.800 0.154 0.000 1.212 17 D HN 0.247 nan 8.370 nan 0.000 0.467 18 N N 0.508 119.331 118.700 0.204 0.000 2.714 18 N HA 0.140 4.879 4.740 -0.000 0.000 0.298 18 N C -0.987 174.613 175.510 0.150 0.000 1.298 18 N CA -0.302 52.844 53.050 0.160 0.000 1.007 18 N CB 0.018 38.589 38.487 0.140 0.000 1.318 18 N HN 0.383 nan 8.380 nan 0.000 0.516 19 L N 0.487 121.798 121.223 0.146 0.000 2.322 19 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 19 L C 0.057 177.013 176.870 0.143 0.000 1.014 19 L CA -0.492 54.436 54.840 0.146 0.000 0.815 19 L CB 1.483 43.620 42.059 0.130 0.000 1.247 19 L HN 0.123 nan 8.230 nan 0.000 0.421 20 G N 2.930 111.839 108.800 0.181 0.000 2.866 20 G HA2 0.456 4.415 3.960 -0.000 0.000 0.318 20 G HA3 0.456 4.415 3.960 -0.000 0.000 0.318 20 G C -0.497 174.544 174.900 0.235 0.000 1.336 20 G CA -0.217 44.990 45.100 0.179 0.000 1.067 20 G HN 0.648 nan 8.290 nan 0.000 0.515 21 S N 1.072 116.881 115.700 0.181 0.000 2.601 21 S HA 0.294 4.764 4.470 -0.000 0.000 0.271 21 S C -0.565 174.186 174.600 0.252 0.000 1.305 21 S CA -0.460 57.852 58.200 0.187 0.000 1.022 21 S CB 1.366 64.641 63.200 0.126 0.000 0.940 21 S HN 0.602 nan 8.310 nan 0.000 0.525 22 Y N 1.747 122.097 120.300 0.084 0.000 2.836 22 Y HA 0.466 5.015 4.550 -0.000 0.000 0.359 22 Y C 0.934 176.854 175.900 0.033 0.000 1.060 22 Y CA -0.011 58.130 58.100 0.068 0.000 1.161 22 Y CB -0.780 37.728 38.460 0.079 0.000 1.225 22 Y HN 1.075 nan 8.280 nan 0.000 0.621 23 G N 1.741 110.609 108.800 0.114 0.000 2.588 23 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.273 23 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.273 23 G C 0.807 175.705 174.900 -0.003 0.000 1.211 23 G CA 0.381 45.472 45.100 -0.015 0.000 0.958 23 G HN 0.590 nan 8.290 nan 0.000 0.543 24 S N -0.358 115.313 115.700 -0.048 0.000 2.524 24 S HA 0.414 4.884 4.470 -0.000 0.000 0.216 24 S C 1.069 175.659 174.600 -0.017 0.000 0.987 24 S CA 1.054 59.238 58.200 -0.027 0.000 0.909 24 S CB -0.303 62.872 63.200 -0.042 0.000 0.781 24 S HN 1.127 nan 8.310 nan 0.000 0.521 25 L N 1.753 122.965 121.223 -0.017 0.000 2.456 25 L HA 0.428 4.768 4.340 -0.000 0.000 0.257 25 L C -0.216 176.693 176.870 0.065 0.000 1.162 25 L CA 0.039 54.888 54.840 0.014 0.000 0.808 25 L CB 0.711 42.781 42.059 0.018 0.000 1.136 25 L HN 0.097 nan 8.230 nan 0.000 0.466 26 L N 3.808 125.058 121.223 0.045 0.000 3.168 26 L HA 0.340 4.680 4.340 -0.000 0.000 0.277 26 L C 1.364 178.231 176.870 -0.004 0.000 1.308 26 L CA 0.137 55.008 54.840 0.053 0.000 0.976 26 L CB -0.731 41.350 42.059 0.036 0.000 1.383 26 L HN 0.799 nan 8.230 nan 0.000 0.572 27 R N 0.408 120.883 120.500 -0.042 0.000 2.438 27 R HA -0.117 4.222 4.340 -0.000 0.000 0.227 27 R C -0.517 175.204 176.300 -0.965 0.000 1.153 27 R CA 1.239 57.105 56.100 -0.390 0.000 1.059 27 R CB 0.022 30.135 30.300 -0.312 0.000 0.831 27 R HN 0.131 nan 8.270 nan 0.000 0.487 28 F N -1.442 118.538 119.950 0.051 0.000 3.094 28 F HA 0.231 4.758 4.527 -0.000 0.000 0.385 28 F C 0.264 176.095 175.800 0.051 0.000 1.231 28 F CA -0.851 57.175 58.000 0.042 0.000 1.207 28 F CB 0.789 39.809 39.000 0.033 0.000 1.703 28 F HN -0.173 nan 8.300 nan 0.000 0.610 29 N N 1.148 119.928 118.700 0.133 0.000 2.520 29 N HA 0.009 4.748 4.740 -0.000 0.000 0.185 29 N C 0.791 176.377 175.510 0.127 0.000 1.068 29 N CA 0.534 53.654 53.050 0.116 0.000 0.911 29 N CB 0.279 38.809 38.487 0.072 0.000 0.961 29 N HN 0.621 nan 8.380 nan 0.000 0.446 30 G N 0.815 109.702 108.800 0.146 0.000 2.975 30 G HA2 0.429 4.389 3.960 -0.000 0.000 0.299 30 G HA3 0.429 4.389 3.960 -0.000 0.000 0.299 30 G C -1.052 173.920 174.900 0.120 0.000 1.587 30 G CA -0.315 44.855 45.100 0.116 0.000 1.052 30 G HN 0.033 nan 8.290 nan 0.000 0.545 31 V N -0.983 119.000 119.914 0.116 0.000 2.638 31 V HA 0.747 4.866 4.120 -0.000 0.000 0.306 31 V C -0.533 175.615 176.094 0.090 0.000 1.052 31 V CA -1.486 60.865 62.300 0.087 0.000 0.885 31 V CB 2.014 33.878 31.823 0.067 0.000 0.999 31 V HN 0.446 nan 8.190 nan 0.000 0.424 32 E N 3.252 123.501 120.200 0.082 0.000 2.299 32 E HA 0.331 4.680 4.350 -0.000 0.000 0.272 32 E C 0.505 177.166 176.600 0.102 0.000 1.043 32 E CA 0.256 56.724 56.400 0.114 0.000 0.895 32 E CB 0.764 30.544 29.700 0.133 0.000 1.011 32 E HN 0.640 nan 8.360 nan 0.000 0.432 33 R N 4.253 124.828 120.500 0.124 0.000 2.546 33 R HA 0.221 4.560 4.340 -0.000 0.000 0.320 33 R C -0.525 175.830 176.300 0.091 0.000 1.021 33 R CA -0.270 55.889 56.100 0.098 0.000 1.088 33 R CB 0.532 30.893 30.300 0.102 0.000 1.278 33 R HN 0.350 nan 8.270 nan 0.000 0.557 34 L N 1.998 123.284 121.223 0.105 0.000 2.442 34 L HA 0.441 4.781 4.340 -0.000 0.000 0.261 34 L C -0.679 176.150 176.870 -0.068 0.000 1.000 34 L CA -0.672 54.192 54.840 0.039 0.000 0.882 34 L CB 1.456 43.577 42.059 0.102 0.000 1.207 34 L HN 0.010 nan 8.230 nan 0.000 0.443 35 I N 6.068 126.593 120.570 -0.075 0.000 2.304 35 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 35 I C -1.962 174.054 176.117 -0.167 0.000 1.018 35 I CA -1.472 59.762 61.300 -0.111 0.000 1.260 35 I CB 1.258 39.222 38.000 -0.061 0.000 1.390 35 I HN 0.291 nan 8.210 nan 0.000 0.475 36 P HA 0.244 nan 4.420 nan 0.000 0.285 36 P C -0.783 176.424 177.300 -0.155 0.000 1.259 36 P CA -0.323 62.630 63.100 -0.245 0.000 0.794 36 P CB 1.937 33.417 31.700 -0.367 0.000 0.940 37 V N 3.332 123.170 119.914 -0.126 0.000 2.495 37 V HA 0.574 4.693 4.120 -0.000 0.000 0.298 37 V C 1.072 177.106 176.094 -0.101 0.000 1.031 37 V CA 0.878 63.117 62.300 -0.102 0.000 0.871 37 V CB 0.703 32.473 31.823 -0.087 0.000 0.988 37 V HN 1.069 nan 8.190 nan 0.000 0.432 38 G N 5.492 114.239 108.800 -0.088 0.000 2.561 38 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.289 38 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.289 38 G C 0.049 174.903 174.900 -0.077 0.000 1.169 38 G CA 0.810 45.862 45.100 -0.079 0.000 0.980 38 G HN 1.128 nan 8.290 nan 0.000 0.550 39 D N -0.871 119.483 120.400 -0.076 0.000 2.567 39 D HA 0.195 4.835 4.640 -0.000 0.000 0.268 39 D C 0.644 176.904 176.300 -0.066 0.000 1.448 39 D CA 0.551 54.512 54.000 -0.064 0.000 0.811 39 D CB -0.816 39.957 40.800 -0.044 0.000 1.192 39 D HN 0.826 nan 8.370 nan 0.000 0.488 40 N N -0.410 118.239 118.700 -0.086 0.000 2.194 40 N HA 0.132 4.871 4.740 -0.000 0.000 0.231 40 N C -0.634 174.807 175.510 -0.115 0.000 1.247 40 N CA -0.373 52.621 53.050 -0.093 0.000 0.884 40 N CB 0.875 39.297 38.487 -0.108 0.000 1.146 40 N HN -0.113 nan 8.380 nan 0.000 0.516 41 T N 0.088 114.572 114.554 -0.117 0.000 2.868 41 T HA 0.554 4.903 4.350 -0.000 0.000 0.306 41 T C -1.053 173.575 174.700 -0.120 0.000 1.224 41 T CA -0.571 61.453 62.100 -0.127 0.000 1.012 41 T CB 2.606 71.385 68.868 -0.148 0.000 1.221 41 T HN -0.077 nan 8.240 nan 0.000 0.499 42 V N 0.830 120.682 119.914 -0.103 0.000 3.120 42 V HA 0.779 4.899 4.120 -0.000 0.000 0.303 42 V C -1.052 175.005 176.094 -0.062 0.000 1.238 42 V CA -1.113 61.121 62.300 -0.111 0.000 1.008 42 V CB 2.156 33.911 31.823 -0.114 0.000 1.064 42 V HN 0.986 nan 8.190 nan 0.000 0.434 43 V N -0.607 119.274 119.914 -0.055 0.000 2.419 43 V HA 0.864 4.984 4.120 -0.000 0.000 0.287 43 V C 0.349 176.440 176.094 -0.005 0.000 1.017 43 V CA -0.298 61.991 62.300 -0.018 0.000 0.844 43 V CB 1.230 33.045 31.823 -0.013 0.000 1.011 43 V HN 1.128 nan 8.190 nan 0.000 0.429 44 G N 5.431 114.238 108.800 0.012 0.000 2.365 44 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 44 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 44 G C -0.395 174.510 174.900 0.008 0.000 1.128 44 G CA -0.371 44.745 45.100 0.026 0.000 0.971 44 G HN 0.772 nan 8.290 nan 0.000 0.422 45 I N 1.529 122.110 120.570 0.017 0.000 2.437 45 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 45 I C 0.271 176.407 176.117 0.031 0.000 0.984 45 I CA -0.540 60.765 61.300 0.008 0.000 1.214 45 I CB 2.193 40.201 38.000 0.013 0.000 1.365 45 I HN 0.440 nan 8.210 nan 0.000 0.469 46 S N 4.081 119.796 115.700 0.025 0.000 2.779 46 S HA 0.845 5.315 4.470 -0.000 0.000 0.293 46 S C -0.294 174.362 174.600 0.093 0.000 1.150 46 S CA 0.228 58.467 58.200 0.064 0.000 1.057 46 S CB 1.101 64.342 63.200 0.067 0.000 1.021 46 S HN 1.081 nan 8.310 nan 0.000 0.485 47 G N 3.639 112.515 108.800 0.127 0.000 2.104 47 G HA2 0.087 4.047 3.960 -0.000 0.000 0.055 47 G HA3 0.087 4.047 3.960 -0.000 0.000 0.055 47 G C -1.525 173.477 174.900 0.169 0.000 0.815 47 G CA -0.259 44.956 45.100 0.193 0.000 1.125 47 G HN 0.660 nan 8.290 nan 0.000 0.379 48 D N 1.394 121.900 120.400 0.176 0.000 2.232 48 D HA 0.460 5.100 4.640 -0.000 0.000 0.242 48 D C 1.659 178.001 176.300 0.069 0.000 1.093 48 D CA -0.647 53.417 54.000 0.107 0.000 0.845 48 D CB 1.074 41.941 40.800 0.112 0.000 1.124 48 D HN 0.119 nan 8.370 nan 0.000 0.467 49 I N 2.682 123.270 120.570 0.030 0.000 2.252 49 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 49 I C 2.424 178.537 176.117 -0.007 0.000 1.102 49 I CA 0.848 62.147 61.300 -0.001 0.000 1.385 49 I CB -1.516 36.452 38.000 -0.054 0.000 1.064 49 I HN 0.456 nan 8.210 nan 0.000 0.414 50 S N 0.784 116.474 115.700 -0.016 0.000 2.370 50 S HA -0.217 4.253 4.470 -0.000 0.000 0.226 50 S C 1.656 176.277 174.600 0.034 0.000 1.033 50 S CA 1.521 59.713 58.200 -0.013 0.000 1.011 50 S CB -0.484 62.698 63.200 -0.029 0.000 0.852 50 S HN 0.401 nan 8.310 nan 0.000 0.457 51 D N 1.073 121.508 120.400 0.057 0.000 2.103 51 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 51 D C 1.993 178.363 176.300 0.116 0.000 0.978 51 D CA 1.284 55.345 54.000 0.101 0.000 0.829 51 D CB -0.404 40.466 40.800 0.117 0.000 0.981 51 D HN 0.428 nan 8.370 nan 0.000 0.464 52 M N 0.772 120.419 119.600 0.077 0.000 2.106 52 M HA -0.256 4.223 4.480 -0.000 0.000 0.259 52 M C 1.930 178.257 176.300 0.045 0.000 1.068 52 M CA 1.612 56.944 55.300 0.054 0.000 1.100 52 M CB -0.094 32.530 32.600 0.041 0.000 1.351 52 M HN -0.051 nan 8.290 nan 0.000 0.404 53 Q N -1.406 118.420 119.800 0.044 0.000 2.226 53 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 53 Q C 1.896 177.933 176.000 0.062 0.000 0.975 53 Q CA 1.766 57.589 55.803 0.033 0.000 0.866 53 Q CB -0.355 28.392 28.738 0.015 0.000 0.915 53 Q HN 0.676 nan 8.270 nan 0.000 0.440 54 H N 0.692 119.763 119.070 0.002 0.000 2.326 54 H HA -0.097 4.458 4.556 -0.000 0.000 0.301 54 H C 1.707 177.047 175.328 0.019 0.000 1.081 54 H CA 1.756 57.810 56.048 0.010 0.000 1.334 54 H CB -0.146 29.623 29.762 0.012 0.000 1.385 54 H HN 0.130 nan 8.280 nan 0.000 0.504 55 I N 0.722 121.225 120.570 -0.112 0.000 2.127 55 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 55 I C 2.572 178.630 176.117 -0.099 0.000 1.075 55 I CA 1.726 62.945 61.300 -0.134 0.000 1.334 55 I CB -0.455 37.527 38.000 -0.031 0.000 1.040 55 I HN 0.402 nan 8.210 nan 0.000 0.405 56 E N 0.426 120.595 120.200 -0.053 0.000 2.068 56 E HA -0.369 3.981 4.350 -0.000 0.000 0.207 56 E C 2.352 178.917 176.600 -0.059 0.000 1.032 56 E CA 2.072 58.448 56.400 -0.040 0.000 0.839 56 E CB -0.249 29.438 29.700 -0.021 0.000 0.758 56 E HN 0.333 nan 8.360 nan 0.000 0.457 57 R N 0.572 121.028 120.500 -0.073 0.000 2.103 57 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 57 R C 2.486 178.727 176.300 -0.098 0.000 1.142 57 R CA 1.278 57.334 56.100 -0.074 0.000 0.960 57 R CB -0.253 30.015 30.300 -0.053 0.000 0.858 57 R HN 0.182 nan 8.270 nan 0.000 0.439 58 L N 0.355 121.484 121.223 -0.158 0.000 2.191 58 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 58 L C 2.211 179.058 176.870 -0.039 0.000 1.103 58 L CA 1.025 55.814 54.840 -0.085 0.000 0.769 58 L CB -0.408 41.618 42.059 -0.054 0.000 0.908 58 L HN 0.324 nan 8.230 nan 0.000 0.438 59 L N -0.447 120.750 121.223 -0.042 0.000 1.993 59 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 59 L C 2.594 179.419 176.870 -0.075 0.000 1.074 59 L CA 1.121 55.930 54.840 -0.052 0.000 0.746 59 L CB -0.522 41.514 42.059 -0.038 0.000 0.896 59 L HN 0.058 nan 8.230 nan 0.000 0.435 60 K N 0.225 120.586 120.400 -0.065 0.000 2.059 60 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 60 K C 1.725 178.278 176.600 -0.079 0.000 1.050 60 K CA 1.842 58.088 56.287 -0.068 0.000 0.927 60 K CB -0.149 32.319 32.500 -0.053 0.000 0.714 60 K HN 0.199 nan 8.250 nan 0.000 0.447 61 D N -0.055 120.303 120.400 -0.070 0.000 2.310 61 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 61 D C 1.625 177.877 176.300 -0.081 0.000 0.965 61 D CA 0.575 54.536 54.000 -0.064 0.000 0.879 61 D CB 0.156 40.934 40.800 -0.036 0.000 0.921 61 D HN 0.224 nan 8.370 nan 0.000 0.510 62 L N -0.464 120.690 121.223 -0.114 0.000 2.168 62 L HA -0.036 4.303 4.340 -0.000 0.000 0.203 62 L C 2.131 178.914 176.870 -0.145 0.000 1.078 62 L CA 0.407 55.146 54.840 -0.168 0.000 0.780 62 L CB -0.060 41.817 42.059 -0.303 0.000 0.939 62 L HN -0.209 nan 8.230 nan 0.000 0.451 63 V N 0.855 120.691 119.914 -0.131 0.000 2.231 63 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 63 V C 2.889 178.898 176.094 -0.142 0.000 1.054 63 V CA 2.629 64.859 62.300 -0.117 0.000 1.015 63 V CB -0.954 30.809 31.823 -0.100 0.000 0.638 63 V HN 0.804 nan 8.190 nan 0.000 0.444 64 T N -2.078 112.376 114.554 -0.167 0.000 2.897 64 T HA -0.270 4.080 4.350 -0.000 0.000 0.271 64 T C 1.638 176.089 174.700 -0.413 0.000 1.084 64 T CA 1.991 63.934 62.100 -0.260 0.000 1.123 64 T CB -0.381 68.343 68.868 -0.240 0.000 0.865 64 T HN 0.611 nan 8.240 nan 0.000 0.496 65 E N 0.734 120.790 120.200 -0.240 0.000 2.299 65 E HA -0.041 4.308 4.350 -0.000 0.000 0.193 65 E C 2.225 178.830 176.600 0.008 0.000 0.998 65 E CA 0.412 56.761 56.400 -0.086 0.000 0.851 65 E CB -0.142 29.576 29.700 0.031 0.000 0.795 65 E HN 0.483 nan 8.360 nan 0.000 0.492 66 N N 0.615 119.279 118.700 -0.060 0.000 2.171 66 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 66 N C 1.559 177.070 175.510 0.001 0.000 1.021 66 N CA 1.433 54.471 53.050 -0.019 0.000 0.854 66 N CB -0.307 38.160 38.487 -0.034 0.000 0.994 66 N HN 0.217 nan 8.380 nan 0.000 0.426 67 A N 0.554 123.339 122.820 -0.059 0.000 1.852 67 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 67 A C 0.266 177.884 177.584 0.056 0.000 1.215 67 A CA 0.958 52.967 52.037 -0.047 0.000 0.641 67 A CB -1.605 17.310 19.000 -0.141 0.000 0.838 67 A HN 0.419 nan 8.150 nan 0.000 0.450 68 Y N 1.481 121.769 120.300 -0.020 0.000 2.686 68 Y HA -0.053 4.497 4.550 -0.000 0.000 0.403 68 Y C 0.264 176.155 175.900 -0.016 0.000 1.188 68 Y CA 0.961 59.050 58.100 -0.018 0.000 1.611 68 Y CB -1.249 37.198 38.460 -0.021 0.000 1.091 68 Y HN 0.525 nan 8.280 nan 0.000 0.497 69 D N 2.003 122.493 120.400 0.150 0.000 2.812 69 D HA -0.259 4.380 4.640 -0.000 0.000 0.237 69 D C -0.486 175.844 176.300 0.050 0.000 1.162 69 D CA 1.445 55.486 54.000 0.068 0.000 0.740 69 D CB -0.948 39.870 40.800 0.030 0.000 1.000 69 D HN 0.700 nan 8.370 nan 0.000 0.416 70 N N -0.717 118.010 118.700 0.045 0.000 3.466 70 N HA 0.143 4.883 4.740 -0.000 0.000 0.217 70 N C -2.192 173.331 175.510 0.022 0.000 1.265 70 N CA -0.898 52.170 53.050 0.030 0.000 0.887 70 N CB 1.235 39.741 38.487 0.032 0.000 1.626 70 N HN -0.214 nan 8.380 nan 0.000 0.700 71 P HA -0.063 nan 4.420 nan 0.000 0.217 71 P C 0.896 178.201 177.300 0.007 0.000 1.150 71 P CA 0.829 63.935 63.100 0.011 0.000 0.832 71 P CB 0.249 31.955 31.700 0.010 0.000 0.787 72 L N -0.291 120.937 121.223 0.008 0.000 2.675 72 L HA 0.132 4.472 4.340 -0.000 0.000 0.238 72 L C 2.419 179.291 176.870 0.004 0.000 1.155 72 L CA 0.727 55.571 54.840 0.006 0.000 0.881 72 L CB -1.891 40.174 42.059 0.010 0.000 1.008 72 L HN -0.110 nan 8.230 nan 0.000 0.443 73 A N 0.659 123.481 122.820 0.003 0.000 2.255 73 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 73 A C 1.688 179.265 177.584 -0.012 0.000 1.175 73 A CA 1.921 53.956 52.037 -0.003 0.000 0.682 73 A CB -0.659 18.336 19.000 -0.008 0.000 0.784 73 A HN 0.706 nan 8.150 nan 0.000 0.482 74 D N -3.263 117.130 120.400 -0.012 0.000 2.469 74 D HA 0.486 5.126 4.640 -0.000 0.000 0.213 74 D C 0.872 177.162 176.300 -0.017 0.000 1.135 74 D CA 0.829 54.818 54.000 -0.018 0.000 0.834 74 D CB 0.313 41.102 40.800 -0.017 0.000 1.009 74 D HN 0.375 nan 8.370 nan 0.000 0.507 75 A N 1.243 124.056 122.820 -0.012 0.000 1.721 75 A HA 0.200 4.520 4.320 -0.000 0.000 0.162 75 A C 1.512 179.091 177.584 -0.007 0.000 1.771 75 A CA 0.192 52.222 52.037 -0.011 0.000 1.560 75 A CB 0.167 19.162 19.000 -0.008 0.000 1.297 75 A HN -0.050 nan 8.150 nan 0.000 0.965 76 E N 0.787 120.987 120.200 0.001 0.000 2.001 76 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 76 E C 0.207 176.819 176.600 0.021 0.000 1.002 76 E CA 1.399 57.804 56.400 0.009 0.000 0.819 76 E CB -0.040 29.667 29.700 0.012 0.000 0.769 76 E HN 0.522 nan 8.360 nan 0.000 0.454 77 E N -0.196 120.019 120.200 0.025 0.000 2.014 77 E HA 0.523 4.873 4.350 -0.000 0.000 0.275 77 E C -1.471 175.152 176.600 0.038 0.000 0.997 77 E CA -0.222 56.205 56.400 0.045 0.000 0.804 77 E CB 1.132 30.854 29.700 0.038 0.000 1.090 77 E HN 0.274 nan 8.360 nan 0.000 0.401 78 A N 3.301 126.150 122.820 0.048 0.000 2.577 78 A HA 0.343 4.663 4.320 -0.000 0.000 0.297 78 A C -1.084 176.510 177.584 0.016 0.000 1.060 78 A CA -0.890 51.160 52.037 0.021 0.000 0.697 78 A CB 0.710 19.700 19.000 -0.016 0.000 1.281 78 A HN 0.512 nan 8.150 nan 0.000 0.402 79 L N 2.695 123.930 121.223 0.019 0.000 2.737 79 L HA -0.042 4.298 4.340 -0.000 0.000 0.279 79 L C 0.621 177.363 176.870 -0.214 0.000 1.200 79 L CA 0.563 55.399 54.840 -0.005 0.000 0.952 79 L CB -0.214 41.834 42.059 -0.019 0.000 1.240 79 L HN 0.618 nan 8.230 nan 0.000 0.486 80 E N 5.427 125.290 120.200 -0.562 0.000 2.250 80 E HA 0.207 4.557 4.350 -0.000 0.000 0.265 80 E C -1.639 174.656 176.600 -0.508 0.000 1.033 80 E CA -1.827 54.187 56.400 -0.644 0.000 0.888 80 E CB 1.205 30.276 29.700 -1.048 0.000 1.151 80 E HN 0.270 nan 8.360 nan 0.000 0.412 81 P HA -0.178 nan 4.420 nan 0.000 0.215 81 P C 1.489 178.350 177.300 -0.731 0.000 1.157 81 P CA 1.816 64.561 63.100 -0.591 0.000 0.863 81 P CB 0.106 31.358 31.700 -0.747 0.000 0.787 82 S N -1.961 113.307 115.700 -0.721 0.000 2.407 82 S HA -0.264 4.206 4.470 -0.000 0.000 0.235 82 S C 1.822 176.542 174.600 0.200 0.000 1.036 82 S CA 1.346 59.417 58.200 -0.215 0.000 1.013 82 S CB -1.702 61.568 63.200 0.116 0.000 0.820 82 S HN 0.012 nan 8.310 nan 0.000 0.476 83 Y N 2.122 122.405 120.300 -0.028 0.000 2.090 83 Y HA 0.108 4.658 4.550 -0.000 0.000 0.274 83 Y C 2.575 178.532 175.900 0.095 0.000 1.110 83 Y CA -0.137 57.988 58.100 0.041 0.000 1.092 83 Y CB -1.521 36.931 38.460 -0.013 0.000 0.992 83 Y HN 0.204 nan 8.280 nan 0.000 0.479 84 I N -0.254 120.454 120.570 0.229 0.000 2.130 84 I HA -0.447 3.723 4.170 -0.000 0.000 0.241 84 I C 2.432 178.718 176.117 0.281 0.000 1.023 84 I CA 2.354 63.765 61.300 0.185 0.000 1.293 84 I CB -1.026 37.014 38.000 0.065 0.000 1.001 84 I HN 0.155 nan 8.210 nan 0.000 0.407 85 F N 1.907 121.883 119.950 0.043 0.000 2.065 85 F HA -0.330 4.197 4.527 -0.000 0.000 0.298 85 F C 2.540 178.408 175.800 0.114 0.000 1.112 85 F CA 2.316 60.356 58.000 0.068 0.000 1.212 85 F CB -0.279 38.763 39.000 0.069 0.000 0.975 85 F HN 0.015 nan 8.300 nan 0.000 0.476 86 E N -0.242 120.212 120.200 0.424 0.000 2.097 86 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 86 E C 2.030 178.667 176.600 0.062 0.000 1.000 86 E CA 2.082 58.619 56.400 0.230 0.000 0.804 86 E CB -0.917 28.966 29.700 0.305 0.000 0.740 86 E HN 0.709 nan 8.360 nan 0.000 0.454 87 Y N 0.191 120.492 120.300 0.001 0.000 2.220 87 Y HA -0.073 4.477 4.550 -0.000 0.000 0.291 87 Y C 1.890 177.748 175.900 -0.070 0.000 1.129 87 Y CA 1.382 59.465 58.100 -0.027 0.000 1.161 87 Y CB -0.282 38.175 38.460 -0.005 0.000 0.997 87 Y HN 0.018 nan 8.280 nan 0.000 0.522 88 L N 0.368 121.468 121.223 -0.206 0.000 1.989 88 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 88 L C 2.832 179.472 176.870 -0.384 0.000 1.071 88 L CA 1.776 56.406 54.840 -0.349 0.000 0.749 88 L CB -1.496 40.465 42.059 -0.163 0.000 0.890 88 L HN 0.476 nan 8.230 nan 0.000 0.431 89 A N -0.458 122.097 122.820 -0.441 0.000 1.859 89 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 89 A C 2.296 179.738 177.584 -0.235 0.000 1.198 89 A CA 2.704 54.500 52.037 -0.401 0.000 0.629 89 A CB -1.193 17.468 19.000 -0.563 0.000 0.830 89 A HN 0.416 nan 8.150 nan 0.000 0.446 90 T N -0.324 114.098 114.554 -0.220 0.000 2.624 90 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 90 T C 1.858 176.486 174.700 -0.119 0.000 1.050 90 T CA 2.174 64.190 62.100 -0.141 0.000 1.163 90 T CB -0.669 68.123 68.868 -0.127 0.000 0.861 90 T HN 0.215 nan 8.240 nan 0.000 0.443 91 V N 1.573 121.336 119.914 -0.252 0.000 2.237 91 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 91 V C 2.629 178.660 176.094 -0.104 0.000 1.046 91 V CA 1.716 63.888 62.300 -0.214 0.000 1.007 91 V CB -0.599 31.006 31.823 -0.363 0.000 0.638 91 V HN 0.461 nan 8.190 nan 0.000 0.445 92 M N -1.220 118.313 119.600 -0.112 0.000 2.143 92 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 92 M C 2.202 178.496 176.300 -0.011 0.000 1.071 92 M CA 2.144 57.406 55.300 -0.064 0.000 1.088 92 M CB -1.096 31.455 32.600 -0.081 0.000 1.360 92 M HN 0.511 nan 8.290 nan 0.000 0.404 93 Y N 1.158 121.392 120.300 -0.110 0.000 2.130 93 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 93 Y C 2.544 178.406 175.900 -0.063 0.000 1.124 93 Y CA 1.822 59.874 58.100 -0.080 0.000 1.118 93 Y CB -0.530 37.885 38.460 -0.075 0.000 0.994 93 Y HN 0.273 nan 8.280 nan 0.000 0.497 94 Q N -0.254 119.586 119.800 0.068 0.000 2.156 94 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 94 Q C 2.223 178.167 176.000 -0.094 0.000 0.995 94 Q CA 1.892 57.688 55.803 -0.011 0.000 0.877 94 Q CB -0.211 28.530 28.738 0.004 0.000 0.920 94 Q HN 0.348 nan 8.270 nan 0.000 0.416 95 R N 0.571 121.021 120.500 -0.083 0.000 2.082 95 R HA -0.172 4.167 4.340 -0.000 0.000 0.234 95 R C 2.299 178.525 176.300 -0.124 0.000 1.136 95 R CA 2.141 58.192 56.100 -0.081 0.000 0.935 95 R CB -0.825 29.442 30.300 -0.055 0.000 0.842 95 R HN 0.396 nan 8.270 nan 0.000 0.430 96 R N 0.536 120.926 120.500 -0.184 0.000 2.096 96 R HA 0.015 4.354 4.340 -0.000 0.000 0.235 96 R C 1.986 178.133 176.300 -0.255 0.000 1.127 96 R CA 2.098 58.070 56.100 -0.213 0.000 0.968 96 R CB -0.874 29.277 30.300 -0.248 0.000 0.861 96 R HN -0.029 nan 8.270 nan 0.000 0.440 97 S N -0.186 115.292 115.700 -0.370 0.000 2.507 97 S HA -0.014 4.456 4.470 -0.000 0.000 0.235 97 S C 1.128 175.637 174.600 -0.151 0.000 0.988 97 S CA 1.225 59.238 58.200 -0.311 0.000 0.944 97 S CB -0.070 62.911 63.200 -0.364 0.000 0.762 97 S HN 0.320 nan 8.310 nan 0.000 0.526 98 K N 0.551 120.880 120.400 -0.118 0.000 2.414 98 K HA 0.316 4.636 4.320 -0.000 0.000 0.204 98 K C -0.245 176.324 176.600 -0.051 0.000 1.026 98 K CA -0.094 56.153 56.287 -0.066 0.000 1.108 98 K CB 0.150 32.620 32.500 -0.049 0.000 0.855 98 K HN -0.038 nan 8.250 nan 0.000 0.517 99 M N 1.481 121.042 119.600 -0.064 0.000 2.852 99 M HA -0.291 4.189 4.480 -0.000 0.000 0.176 99 M C -0.990 175.303 176.300 -0.011 0.000 1.160 99 M CA 1.102 56.379 55.300 -0.038 0.000 0.702 99 M CB -2.053 30.533 32.600 -0.024 0.000 1.193 99 M HN 0.606 nan 8.290 nan 0.000 0.775 100 N N 0.611 119.304 118.700 -0.011 0.000 4.460 100 N HA 0.212 4.952 4.740 -0.000 0.000 0.170 100 N C -3.344 172.171 175.510 0.008 0.000 1.275 100 N CA -0.597 52.465 53.050 0.020 0.000 0.913 100 N CB 1.735 40.226 38.487 0.007 0.000 1.679 100 N HN 0.146 nan 8.380 nan 0.000 0.864 101 P HA 0.517 nan 4.420 nan 0.000 0.317 101 P C -1.242 176.099 177.300 0.070 0.000 1.301 101 P CA -0.646 62.453 63.100 -0.000 0.000 0.799 101 P CB 1.833 33.483 31.700 -0.083 0.000 1.344 102 L N 0.053 121.303 121.223 0.044 0.000 2.319 102 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 102 L C 0.219 177.163 176.870 0.123 0.000 1.005 102 L CA -0.238 54.665 54.840 0.106 0.000 0.828 102 L CB 0.666 42.768 42.059 0.071 0.000 1.227 102 L HN 0.432 nan 8.230 nan 0.000 0.415 103 W N 5.287 126.591 121.300 0.008 0.000 1.551 103 W HA 0.072 4.732 4.660 -0.000 0.000 0.534 103 W C -0.362 176.168 176.519 0.017 0.000 0.678 103 W CA 0.295 57.651 57.345 0.018 0.000 2.245 103 W CB -0.060 29.416 29.460 0.025 0.000 1.543 103 W HN 0.658 nan 8.180 nan 0.000 0.203 104 N N 1.204 119.929 118.700 0.041 0.000 2.277 104 N HA 0.525 5.265 4.740 -0.000 0.000 0.286 104 N C -1.295 174.171 175.510 -0.073 0.000 1.140 104 N CA -0.701 52.361 53.050 0.020 0.000 0.799 104 N CB 1.757 40.254 38.487 0.017 0.000 1.596 104 N HN 0.049 nan 8.380 nan 0.000 0.473 105 A N 1.741 124.505 122.820 -0.092 0.000 2.287 105 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 105 A C -1.045 176.352 177.584 -0.311 0.000 1.220 105 A CA -0.248 51.628 52.037 -0.268 0.000 0.835 105 A CB -0.038 18.873 19.000 -0.148 0.000 1.180 105 A HN 0.544 nan 8.150 nan 0.000 0.500 106 I N 2.317 122.621 120.570 -0.443 0.000 2.608 106 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 106 I C -0.460 175.517 176.117 -0.234 0.000 1.049 106 I CA -0.115 61.031 61.300 -0.256 0.000 1.063 106 I CB 2.061 39.978 38.000 -0.139 0.000 1.248 106 I HN 0.551 nan 8.210 nan 0.000 0.424 107 I N 5.629 126.148 120.570 -0.084 0.000 2.433 107 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 107 I C -0.965 175.203 176.117 0.084 0.000 1.001 107 I CA -0.938 60.374 61.300 0.019 0.000 1.119 107 I CB 1.897 39.920 38.000 0.039 0.000 1.289 107 I HN 0.109 nan 8.210 nan 0.000 0.438 108 V N 5.641 125.662 119.914 0.179 0.000 2.384 108 V HA 0.778 4.898 4.120 -0.000 0.000 0.287 108 V C 0.045 176.247 176.094 0.180 0.000 1.020 108 V CA -0.333 62.063 62.300 0.160 0.000 0.850 108 V CB 1.422 33.387 31.823 0.236 0.000 0.987 108 V HN 0.847 nan 8.190 nan 0.000 0.436 109 A N 3.507 126.367 122.820 0.067 0.000 2.498 109 A HA 1.070 5.390 4.320 -0.000 0.000 0.298 109 A C 0.020 177.594 177.584 -0.017 0.000 1.075 109 A CA 0.034 52.121 52.037 0.083 0.000 0.714 109 A CB 2.188 21.233 19.000 0.075 0.000 1.299 109 A HN 1.567 nan 8.150 nan 0.000 0.407 110 G N -1.236 107.564 108.800 -0.001 0.000 2.367 110 G HA2 0.564 4.524 3.960 -0.000 0.000 0.272 110 G HA3 0.564 4.524 3.960 -0.000 0.000 0.272 110 G C -1.834 173.043 174.900 -0.038 0.000 1.271 110 G CA 0.248 45.315 45.100 -0.056 0.000 0.893 110 G HN 1.572 nan 8.290 nan 0.000 0.485 111 V N 1.063 120.935 119.914 -0.069 0.000 2.760 111 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 111 V C -0.724 175.323 176.094 -0.080 0.000 1.077 111 V CA -1.038 61.228 62.300 -0.058 0.000 0.910 111 V CB 1.826 33.611 31.823 -0.063 0.000 1.008 111 V HN 0.713 nan 8.190 nan 0.000 0.424 112 Q N 1.636 121.400 119.800 -0.060 0.000 2.352 112 Q HA 0.180 4.520 4.340 -0.000 0.000 0.260 112 Q C 1.635 177.591 176.000 -0.073 0.000 0.976 112 Q CA 0.534 56.288 55.803 -0.081 0.000 0.881 112 Q CB 1.273 29.985 28.738 -0.043 0.000 1.235 112 Q HN 1.040 nan 8.270 nan 0.000 0.419 113 S N 2.098 117.745 115.700 -0.088 0.000 2.400 113 S HA -0.250 4.220 4.470 -0.000 0.000 0.234 113 S C 0.996 175.572 174.600 -0.040 0.000 1.049 113 S CA 1.894 60.056 58.200 -0.063 0.000 1.039 113 S CB -0.343 62.821 63.200 -0.060 0.000 0.856 113 S HN 0.786 nan 8.310 nan 0.000 0.465 114 N N 1.145 119.824 118.700 -0.035 0.000 2.434 114 N HA 0.168 4.908 4.740 -0.000 0.000 0.196 114 N C 1.288 176.784 175.510 -0.024 0.000 1.183 114 N CA 0.707 53.744 53.050 -0.023 0.000 0.849 114 N CB -0.139 38.339 38.487 -0.015 0.000 0.992 114 N HN 0.765 nan 8.380 nan 0.000 0.460 115 G N 0.468 109.249 108.800 -0.032 0.000 2.176 115 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 115 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 115 G C -0.576 174.300 174.900 -0.040 0.000 0.979 115 G CA 0.128 45.207 45.100 -0.034 0.000 0.641 115 G HN 0.457 nan 8.290 nan 0.000 0.530 116 D N 0.859 121.239 120.400 -0.034 0.000 2.313 116 D HA 0.522 5.161 4.640 -0.000 0.000 0.247 116 D C 0.817 177.097 176.300 -0.032 0.000 1.094 116 D CA 0.092 54.072 54.000 -0.034 0.000 0.925 116 D CB 0.597 41.385 40.800 -0.021 0.000 1.188 116 D HN 0.455 nan 8.370 nan 0.000 0.430 117 Q N 0.390 120.160 119.800 -0.051 0.000 2.293 117 Q HA 0.500 4.840 4.340 -0.000 0.000 0.251 117 Q C -0.955 175.046 176.000 0.001 0.000 0.930 117 Q CA -0.287 55.486 55.803 -0.051 0.000 0.893 117 Q CB 1.073 29.747 28.738 -0.106 0.000 1.215 117 Q HN 0.371 nan 8.270 nan 0.000 0.425 118 F N 2.573 122.448 119.950 -0.125 0.000 2.547 118 F HA 0.645 5.172 4.527 -0.000 0.000 0.316 118 F C -1.893 173.831 175.800 -0.127 0.000 1.121 118 F CA -1.210 56.705 58.000 -0.141 0.000 0.911 118 F CB 1.277 40.181 39.000 -0.160 0.000 1.179 118 F HN 0.433 nan 8.300 nan 0.000 0.443 119 L N 6.603 127.698 121.223 -0.213 0.000 2.676 119 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 119 L C -1.558 175.178 176.870 -0.224 0.000 0.965 119 L CA -0.170 54.645 54.840 -0.042 0.000 0.920 119 L CB 1.452 43.489 42.059 -0.037 0.000 1.260 119 L HN 0.751 nan 8.230 nan 0.000 0.422 120 R N 2.947 123.413 120.500 -0.057 0.000 2.535 120 R HA 0.396 4.736 4.340 -0.000 0.000 0.274 120 R C -1.667 174.739 176.300 0.176 0.000 1.090 120 R CA -0.632 55.412 56.100 -0.094 0.000 0.930 120 R CB 1.493 31.472 30.300 -0.535 0.000 1.223 120 R HN 0.548 nan 8.270 nan 0.000 0.441 121 Y N 2.998 123.209 120.300 -0.148 0.000 2.330 121 Y HA 0.452 5.002 4.550 -0.000 0.000 0.341 121 Y C -0.611 175.226 175.900 -0.104 0.000 1.278 121 Y CA 0.781 58.715 58.100 -0.277 0.000 1.453 121 Y CB 1.168 39.021 38.460 -1.012 0.000 1.342 121 Y HN 0.311 nan 8.280 nan 0.000 0.590 122 V N 5.527 125.346 119.914 -0.160 0.000 2.854 122 V HA 0.209 4.328 4.120 -0.000 0.000 0.274 122 V C -1.935 174.026 176.094 -0.221 0.000 1.423 122 V CA -0.581 61.667 62.300 -0.086 0.000 0.925 122 V CB 1.008 32.732 31.823 -0.164 0.000 1.116 122 V HN 0.994 nan 8.190 nan 0.000 0.459 123 N N 5.213 123.880 118.700 -0.054 0.000 2.457 123 N HA 0.525 5.265 4.740 -0.000 0.000 0.290 123 N C 1.241 176.715 175.510 -0.061 0.000 1.232 123 N CA -0.479 52.528 53.050 -0.072 0.000 0.852 123 N CB 1.189 39.729 38.487 0.089 0.000 1.313 123 N HN 0.768 nan 8.380 nan 0.000 0.522 124 L N -2.044 119.111 121.223 -0.113 0.000 2.230 124 L HA -0.167 4.173 4.340 -0.000 0.000 0.217 124 L C 0.733 177.526 176.870 -0.128 0.000 1.090 124 L CA 1.579 56.329 54.840 -0.150 0.000 0.771 124 L CB -0.527 41.353 42.059 -0.299 0.000 0.892 124 L HN 0.498 nan 8.230 nan 0.000 0.438 125 L N 0.773 121.944 121.223 -0.086 0.000 2.554 125 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 125 L C 1.617 178.519 176.870 0.053 0.000 1.137 125 L CA 0.953 55.767 54.840 -0.043 0.000 0.863 125 L CB -0.877 41.174 42.059 -0.013 0.000 0.985 125 L HN 0.746 nan 8.230 nan 0.000 0.451 126 G N 0.772 109.611 108.800 0.065 0.000 2.160 126 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 126 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 126 G C 0.075 175.047 174.900 0.120 0.000 1.022 126 G CA 0.182 45.365 45.100 0.139 0.000 0.741 126 G HN 0.144 nan 8.290 nan 0.000 0.508 127 V N 0.837 120.821 119.914 0.118 0.000 2.617 127 V HA 0.892 5.012 4.120 -0.000 0.000 0.298 127 V C 0.770 176.963 176.094 0.165 0.000 1.048 127 V CA 0.434 62.824 62.300 0.149 0.000 0.964 127 V CB 1.705 33.637 31.823 0.183 0.000 1.004 127 V HN 1.023 nan 8.190 nan 0.000 0.466 128 T N 1.108 115.765 114.554 0.172 0.000 2.843 128 T HA 0.853 5.203 4.350 -0.000 0.000 0.302 128 T C -1.276 173.551 174.700 0.211 0.000 1.232 128 T CA -0.745 61.433 62.100 0.131 0.000 1.009 128 T CB 2.158 71.172 68.868 0.244 0.000 1.254 128 T HN 1.119 nan 8.240 nan 0.000 0.504 129 Y N -2.506 117.884 120.300 0.150 0.000 2.527 129 Y HA 0.718 5.268 4.550 -0.000 0.000 0.328 129 Y C -0.783 175.114 175.900 -0.005 0.000 1.216 129 Y CA -1.210 56.909 58.100 0.031 0.000 1.152 129 Y CB 0.572 39.008 38.460 -0.039 0.000 1.342 129 Y HN 0.757 nan 8.280 nan 0.000 0.465 130 S N 1.536 117.297 115.700 0.103 0.000 2.646 130 S HA 0.851 5.321 4.470 -0.000 0.000 0.276 130 S C -0.641 173.995 174.600 0.059 0.000 1.222 130 S CA 0.020 58.205 58.200 -0.025 0.000 1.014 130 S CB 1.416 64.525 63.200 -0.152 0.000 0.991 130 S HN 1.012 nan 8.310 nan 0.000 0.533 131 S N 1.212 116.923 115.700 0.018 0.000 2.680 131 S HA 0.348 4.818 4.470 -0.000 0.000 0.284 131 S C -2.688 171.917 174.600 0.009 0.000 1.055 131 S CA -0.819 57.395 58.200 0.024 0.000 0.849 131 S CB 0.693 63.934 63.200 0.068 0.000 1.068 131 S HN 0.324 nan 8.310 nan 0.000 0.453 132 P HA 0.037 nan 4.420 nan 0.000 0.219 132 P C 0.272 177.589 177.300 0.029 0.000 1.146 132 P CA 1.416 64.520 63.100 0.006 0.000 0.808 132 P CB -0.024 31.679 31.700 0.004 0.000 0.779 133 T N -2.736 111.842 114.554 0.039 0.000 2.893 133 T HA 0.719 5.069 4.350 -0.000 0.000 0.291 133 T C -0.841 173.912 174.700 0.088 0.000 1.028 133 T CA -0.838 61.296 62.100 0.057 0.000 0.995 133 T CB 1.567 70.460 68.868 0.042 0.000 1.051 133 T HN -0.222 nan 8.240 nan 0.000 0.470 134 L N 1.068 122.358 121.223 0.112 0.000 2.526 134 L HA 0.771 5.111 4.340 -0.000 0.000 0.263 134 L C -0.847 176.127 176.870 0.174 0.000 0.943 134 L CA -1.135 53.811 54.840 0.176 0.000 0.859 134 L CB 2.081 44.264 42.059 0.207 0.000 1.313 134 L HN 1.086 nan 8.230 nan 0.000 0.406 135 A N 0.954 123.899 122.820 0.208 0.000 2.486 135 A HA 0.821 5.141 4.320 -0.000 0.000 0.300 135 A C -0.359 177.388 177.584 0.272 0.000 1.048 135 A CA -0.524 51.626 52.037 0.188 0.000 0.696 135 A CB 1.974 21.054 19.000 0.133 0.000 1.278 135 A HN 0.635 nan 8.150 nan 0.000 0.405 136 T N -0.128 114.566 114.554 0.233 0.000 2.909 136 T HA 0.536 4.885 4.350 -0.000 0.000 0.289 136 T C 1.415 176.255 174.700 0.235 0.000 1.005 136 T CA 0.605 62.857 62.100 0.254 0.000 1.084 136 T CB 1.084 70.024 68.868 0.121 0.000 0.975 136 T HN 2.461 nan 8.240 nan 0.000 0.509 137 G N 2.327 111.274 108.800 0.244 0.000 2.860 137 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.347 137 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.347 137 G C 0.766 175.789 174.900 0.206 0.000 1.146 137 G CA 1.366 46.593 45.100 0.213 0.000 1.064 137 G HN 0.830 nan 8.290 nan 0.000 0.857 138 F N 3.238 123.286 119.950 0.164 0.000 2.234 138 F HA 0.179 4.706 4.527 -0.000 0.000 0.299 138 F C 2.694 178.584 175.800 0.150 0.000 1.087 138 F CA 1.745 59.851 58.000 0.177 0.000 1.340 138 F CB -0.680 38.400 39.000 0.134 0.000 1.031 138 F HN 0.394 nan 8.300 nan 0.000 0.500 139 G N 0.078 109.082 108.800 0.340 0.000 2.771 139 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.214 139 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.214 139 G C 1.911 176.893 174.900 0.136 0.000 1.331 139 G CA 1.456 46.698 45.100 0.237 0.000 0.812 139 G HN 0.532 nan 8.290 nan 0.000 0.628 140 A N -0.295 122.558 122.820 0.056 0.000 2.067 140 A HA -0.334 3.985 4.320 -0.000 0.000 0.226 140 A C 2.153 179.679 177.584 -0.097 0.000 1.246 140 A CA 2.593 54.599 52.037 -0.050 0.000 0.689 140 A CB -0.918 18.002 19.000 -0.135 0.000 0.826 140 A HN 0.641 nan 8.150 nan 0.000 0.497 141 H N -2.362 116.681 119.070 -0.045 0.000 2.372 141 H HA 0.131 4.686 4.556 -0.000 0.000 0.301 141 H C 2.117 177.423 175.328 -0.036 0.000 1.065 141 H CA 1.667 57.659 56.048 -0.094 0.000 1.364 141 H CB -0.130 29.489 29.762 -0.238 0.000 1.406 141 H HN 0.542 nan 8.280 nan 0.000 0.521 142 M N -0.782 118.908 119.600 0.150 0.000 2.657 142 M HA 0.133 4.613 4.480 -0.000 0.000 0.262 142 M C 2.412 178.783 176.300 0.119 0.000 1.213 142 M CA 0.547 55.941 55.300 0.157 0.000 1.182 142 M CB 0.423 33.180 32.600 0.261 0.000 1.303 142 M HN 0.160 nan 8.290 nan 0.000 0.501 143 A N 1.014 123.906 122.820 0.119 0.000 1.826 143 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 143 A C 1.573 179.189 177.584 0.052 0.000 1.212 143 A CA 1.802 53.886 52.037 0.078 0.000 0.605 143 A CB -1.040 18.008 19.000 0.080 0.000 0.861 143 A HN 0.431 nan 8.150 nan 0.000 0.447 144 N N 0.435 119.164 118.700 0.048 0.000 2.200 144 N HA -0.185 4.555 4.740 -0.000 0.000 0.199 144 N C -0.940 174.582 175.510 0.020 0.000 0.987 144 N CA 2.388 55.455 53.050 0.029 0.000 0.908 144 N CB -1.563 36.929 38.487 0.009 0.000 1.035 144 N HN 0.350 nan 8.380 nan 0.000 0.481 145 P HA -0.128 nan 4.420 nan 0.000 0.212 145 P C 1.574 178.882 177.300 0.014 0.000 1.178 145 P CA 1.143 64.254 63.100 0.017 0.000 0.915 145 P CB -0.066 31.649 31.700 0.027 0.000 0.788 146 L N -1.675 119.558 121.223 0.016 0.000 2.046 146 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 146 L C 2.454 179.330 176.870 0.010 0.000 1.077 146 L CA 1.391 56.236 54.840 0.009 0.000 0.747 146 L CB -1.350 40.711 42.059 0.004 0.000 0.896 146 L HN -0.091 nan 8.230 nan 0.000 0.432 147 L N -0.596 120.637 121.223 0.017 0.000 2.265 147 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 147 L C 2.468 179.350 176.870 0.019 0.000 1.117 147 L CA 1.049 55.902 54.840 0.022 0.000 0.782 147 L CB -0.554 41.524 42.059 0.032 0.000 0.914 147 L HN 0.230 nan 8.230 nan 0.000 0.441 148 R N -0.034 120.474 120.500 0.013 0.000 2.297 148 R HA 0.014 4.354 4.340 -0.000 0.000 0.197 148 R C 1.854 178.157 176.300 0.005 0.000 0.943 148 R CA 0.192 56.296 56.100 0.007 0.000 1.038 148 R CB 0.133 30.433 30.300 0.001 0.000 0.957 148 R HN 0.341 nan 8.270 nan 0.000 0.484 149 K N 0.079 120.482 120.400 0.006 0.000 2.305 149 K HA 0.029 4.349 4.320 -0.000 0.000 0.199 149 K C 1.655 178.257 176.600 0.004 0.000 1.047 149 K CA 0.609 56.898 56.287 0.003 0.000 0.976 149 K CB 0.476 32.977 32.500 0.001 0.000 0.765 149 K HN -0.019 nan 8.250 nan 0.000 0.474 150 V N 0.871 120.790 119.914 0.008 0.000 2.500 150 V HA -0.059 4.061 4.120 -0.000 0.000 0.243 150 V C 1.034 177.137 176.094 0.016 0.000 1.039 150 V CA 0.694 63.001 62.300 0.012 0.000 1.053 150 V CB 0.406 32.239 31.823 0.017 0.000 0.695 150 V HN 0.082 nan 8.190 nan 0.000 0.463 151 V N -1.869 118.055 119.914 0.016 0.000 2.383 151 V HA 0.480 4.600 4.120 -0.000 0.000 0.261 151 V C 0.537 176.636 176.094 0.007 0.000 0.987 151 V CA -0.403 61.906 62.300 0.015 0.000 0.853 151 V CB 0.713 32.550 31.823 0.024 0.000 1.095 151 V HN 0.170 nan 8.190 nan 0.000 0.461 152 D N 2.796 123.197 120.400 0.002 0.000 2.218 152 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 152 D C 1.143 177.439 176.300 -0.007 0.000 0.976 152 D CA 1.444 55.442 54.000 -0.003 0.000 0.853 152 D CB 0.515 41.312 40.800 -0.005 0.000 0.939 152 D HN 0.780 nan 8.370 nan 0.000 0.481 153 R N -0.377 120.120 120.500 -0.005 0.000 2.810 153 R HA 0.124 4.463 4.340 -0.000 0.000 0.266 153 R C 0.846 177.142 176.300 -0.007 0.000 1.061 153 R CA -0.439 55.656 56.100 -0.008 0.000 0.943 153 R CB 0.125 30.419 30.300 -0.011 0.000 1.237 153 R HN -0.155 nan 8.270 nan 0.000 0.459 154 E N 0.572 120.765 120.200 -0.012 0.000 2.265 154 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 154 E C 0.336 176.929 176.600 -0.011 0.000 0.996 154 E CA 1.205 57.596 56.400 -0.015 0.000 0.832 154 E CB -0.192 29.494 29.700 -0.023 0.000 0.756 154 E HN 0.514 nan 8.360 nan 0.000 0.491 155 S N 1.161 116.856 115.700 -0.008 0.000 2.710 155 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 155 S C 0.222 174.822 174.600 0.000 0.000 0.948 155 S CA 0.108 58.305 58.200 -0.005 0.000 0.949 155 S CB 0.144 63.340 63.200 -0.006 0.000 0.778 155 S HN 0.201 nan 8.310 nan 0.000 0.498 156 D N 0.427 120.829 120.400 0.004 0.000 2.480 156 D HA 0.266 4.905 4.640 -0.000 0.000 0.243 156 D C 1.559 177.872 176.300 0.022 0.000 1.120 156 D CA 0.005 54.012 54.000 0.012 0.000 0.835 156 D CB 0.054 40.861 40.800 0.012 0.000 1.204 156 D HN 0.310 nan 8.370 nan 0.000 0.513 157 I N 2.859 123.440 120.570 0.018 0.000 2.118 157 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 157 I C -0.487 175.651 176.117 0.035 0.000 1.070 157 I CA 1.480 62.797 61.300 0.027 0.000 1.327 157 I CB -1.784 36.217 38.000 0.001 0.000 1.034 157 I HN 0.033 nan 8.210 nan 0.000 0.405 158 P HA -0.216 nan 4.420 nan 0.000 0.217 158 P C 0.410 177.732 177.300 0.036 0.000 1.151 158 P CA 1.861 64.974 63.100 0.022 0.000 0.849 158 P CB -0.296 31.411 31.700 0.011 0.000 0.787 159 K N -0.517 119.903 120.400 0.034 0.000 2.811 159 K HA 0.303 4.622 4.320 -0.000 0.000 0.217 159 K C -0.374 176.251 176.600 0.042 0.000 1.115 159 K CA -0.224 56.083 56.287 0.034 0.000 1.179 159 K CB -0.364 32.148 32.500 0.021 0.000 0.994 159 K HN -0.183 nan 8.250 nan 0.000 0.464 160 T N 1.805 116.401 114.554 0.071 0.000 3.253 160 T HA 0.045 4.394 4.350 -0.000 0.000 0.391 160 T C -0.189 174.563 174.700 0.087 0.000 1.527 160 T CA -0.564 61.585 62.100 0.081 0.000 1.268 160 T CB 0.801 69.739 68.868 0.117 0.000 1.126 160 T HN 0.441 nan 8.240 nan 0.000 0.620 161 T N 1.111 115.679 114.554 0.023 0.000 2.905 161 T HA 0.016 4.366 4.350 -0.000 0.000 0.299 161 T C 1.813 176.415 174.700 -0.164 0.000 1.024 161 T CA -0.419 61.664 62.100 -0.028 0.000 1.151 161 T CB 0.316 69.168 68.868 -0.027 0.000 0.987 161 T HN 0.249 nan 8.240 nan 0.000 0.535 162 V N 3.733 123.474 119.914 -0.289 0.000 2.527 162 V HA -0.221 3.899 4.120 -0.000 0.000 0.255 162 V C 2.613 178.495 176.094 -0.353 0.000 1.081 162 V CA 2.106 64.045 62.300 -0.602 0.000 1.092 162 V CB -1.171 30.405 31.823 -0.412 0.000 0.673 162 V HN 0.822 nan 8.190 nan 0.000 0.470 163 Q N -0.394 119.294 119.800 -0.187 0.000 2.123 163 Q HA 0.027 4.367 4.340 -0.000 0.000 0.196 163 Q C 2.264 178.208 176.000 -0.093 0.000 0.958 163 Q CA 1.121 56.855 55.803 -0.114 0.000 0.841 163 Q CB -0.631 28.065 28.738 -0.070 0.000 0.915 163 Q HN 0.481 nan 8.270 nan 0.000 0.455 164 V N 1.172 121.036 119.914 -0.083 0.000 2.392 164 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 164 V C 2.112 178.173 176.094 -0.055 0.000 1.059 164 V CA 1.745 64.014 62.300 -0.053 0.000 1.051 164 V CB -1.136 30.667 31.823 -0.034 0.000 0.658 164 V HN 0.412 nan 8.190 nan 0.000 0.455 165 A N -0.004 122.759 122.820 -0.096 0.000 1.835 165 A HA -0.294 4.026 4.320 -0.000 0.000 0.215 165 A C 2.227 179.778 177.584 -0.056 0.000 1.199 165 A CA 2.139 54.129 52.037 -0.079 0.000 0.615 165 A CB -0.650 18.235 19.000 -0.191 0.000 0.838 165 A HN 0.611 nan 8.150 nan 0.000 0.444 166 E N 0.286 120.433 120.200 -0.087 0.000 2.026 166 E HA -0.322 4.028 4.350 -0.000 0.000 0.206 166 E C 2.011 178.604 176.600 -0.011 0.000 1.028 166 E CA 2.169 58.546 56.400 -0.038 0.000 0.845 166 E CB -0.373 29.297 29.700 -0.050 0.000 0.772 166 E HN 0.791 nan 8.360 nan 0.000 0.462 167 E N 0.439 120.627 120.200 -0.020 0.000 2.070 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 167 E C 2.104 178.695 176.600 -0.015 0.000 1.004 167 E CA 1.375 57.767 56.400 -0.013 0.000 0.805 167 E CB -0.484 29.205 29.700 -0.019 0.000 0.744 167 E HN 0.339 nan 8.360 nan 0.000 0.451 168 A N 2.018 124.827 122.820 -0.018 0.000 1.841 168 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 168 A C 2.367 179.942 177.584 -0.015 0.000 1.199 168 A CA 1.598 53.625 52.037 -0.017 0.000 0.621 168 A CB -0.688 18.305 19.000 -0.011 0.000 0.835 168 A HN 0.318 nan 8.150 nan 0.000 0.445 169 I N 0.094 120.662 120.570 -0.004 0.000 2.502 169 I HA -0.192 3.978 4.170 -0.000 0.000 0.258 169 I C 2.260 178.364 176.117 -0.020 0.000 1.172 169 I CA 1.273 62.573 61.300 -0.000 0.000 1.430 169 I CB -0.846 37.169 38.000 0.024 0.000 1.086 169 I HN 0.153 nan 8.210 nan 0.000 0.440 170 V N 0.117 120.026 119.914 -0.009 0.000 2.725 170 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 170 V C 2.212 178.273 176.094 -0.055 0.000 1.058 170 V CA 1.307 63.601 62.300 -0.011 0.000 1.080 170 V CB -0.664 31.196 31.823 0.062 0.000 0.713 170 V HN 0.480 nan 8.190 nan 0.000 0.465 171 N N 0.777 119.444 118.700 -0.054 0.000 2.149 171 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 171 N C 1.900 177.342 175.510 -0.113 0.000 1.019 171 N CA 1.437 54.433 53.050 -0.089 0.000 0.857 171 N CB -0.022 38.423 38.487 -0.069 0.000 0.997 171 N HN 0.450 nan 8.380 nan 0.000 0.426 172 A N 1.482 124.256 122.820 -0.078 0.000 1.883 172 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 172 A C 2.205 179.732 177.584 -0.095 0.000 1.186 172 A CA 1.318 53.317 52.037 -0.064 0.000 0.624 172 A CB -0.487 18.494 19.000 -0.031 0.000 0.822 172 A HN 0.338 nan 8.150 nan 0.000 0.444 173 M N -0.703 118.813 119.600 -0.141 0.000 2.279 173 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 173 M C 2.153 178.345 176.300 -0.180 0.000 1.062 173 M CA 1.801 56.964 55.300 -0.228 0.000 1.099 173 M CB -1.142 31.190 32.600 -0.448 0.000 1.394 173 M HN 0.683 nan 8.290 nan 0.000 0.426 174 R N 0.106 120.495 120.500 -0.186 0.000 2.073 174 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 174 R C 1.919 178.017 176.300 -0.336 0.000 1.120 174 R CA 1.217 57.162 56.100 -0.258 0.000 0.967 174 R CB -0.204 29.883 30.300 -0.354 0.000 0.862 174 R HN 0.161 nan 8.270 nan 0.000 0.436 175 V N 1.618 121.356 119.914 -0.294 0.000 2.343 175 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 175 V C 2.504 178.609 176.094 0.019 0.000 1.051 175 V CA 1.313 63.505 62.300 -0.178 0.000 1.036 175 V CB -0.483 31.287 31.823 -0.088 0.000 0.654 175 V HN 0.360 nan 8.190 nan 0.000 0.451 176 L N -0.961 120.272 121.223 0.016 0.000 2.127 176 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 176 L C 2.354 179.256 176.870 0.053 0.000 1.089 176 L CA 2.349 57.211 54.840 0.036 0.000 0.757 176 L CB -0.918 41.146 42.059 0.008 0.000 0.899 176 L HN 0.493 nan 8.230 nan 0.000 0.434 177 Y N -1.544 118.744 120.300 -0.020 0.000 2.475 177 Y HA -0.175 4.374 4.550 -0.000 0.000 0.289 177 Y C 2.453 178.475 175.900 0.203 0.000 1.121 177 Y CA 0.980 59.118 58.100 0.063 0.000 1.257 177 Y CB -0.090 38.419 38.460 0.083 0.000 1.026 177 Y HN 0.085 nan 8.280 nan 0.000 0.555 178 Y N 0.050 120.445 120.300 0.159 0.000 2.314 178 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 178 Y C 0.598 176.521 175.900 0.039 0.000 1.129 178 Y CA 0.259 58.412 58.100 0.088 0.000 1.201 178 Y CB 0.397 38.870 38.460 0.022 0.000 0.999 178 Y HN -0.145 nan 8.280 nan 0.000 0.541 179 R N 0.841 121.447 120.500 0.177 0.000 2.638 179 R HA 0.199 4.539 4.340 -0.000 0.000 0.261 179 R C -1.844 174.452 176.300 -0.006 0.000 1.515 179 R CA -0.090 56.071 56.100 0.102 0.000 1.623 179 R CB 0.372 30.769 30.300 0.161 0.000 1.347 179 R HN 0.109 nan 8.270 nan 0.000 0.705 180 D N -0.387 119.921 120.400 -0.154 0.000 2.614 180 D HA 0.233 4.873 4.640 -0.000 0.000 0.203 180 D C 0.376 176.503 176.300 -0.288 0.000 1.312 180 D CA -0.294 53.458 54.000 -0.413 0.000 0.889 180 D CB 1.486 41.784 40.800 -0.836 0.000 1.615 180 D HN 0.136 nan 8.370 nan 0.000 0.567 181 A N 4.045 126.752 122.820 -0.190 0.000 1.969 181 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 181 A C 1.780 179.289 177.584 -0.124 0.000 1.169 181 A CA 0.891 52.852 52.037 -0.127 0.000 0.635 181 A CB -0.100 18.866 19.000 -0.056 0.000 0.810 181 A HN 0.517 nan 8.150 nan 0.000 0.445 182 R N 0.981 121.398 120.500 -0.138 0.000 2.316 182 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 182 R C 0.780 177.040 176.300 -0.066 0.000 1.029 182 R CA 0.809 56.866 56.100 -0.073 0.000 1.018 182 R CB -0.843 29.436 30.300 -0.034 0.000 0.888 182 R HN 0.665 nan 8.270 nan 0.000 0.471 183 S N -0.440 115.183 115.700 -0.127 0.000 2.610 183 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 183 S C 0.187 174.800 174.600 0.021 0.000 1.274 183 S CA -0.667 57.499 58.200 -0.055 0.000 1.023 183 S CB 2.394 65.545 63.200 -0.082 0.000 0.962 183 S HN 0.049 nan 8.310 nan 0.000 0.523 184 S N -0.085 115.721 115.700 0.177 0.000 2.704 184 S HA 0.492 4.962 4.470 -0.000 0.000 0.305 184 S C 0.801 175.724 174.600 0.538 0.000 1.107 184 S CA -0.917 57.469 58.200 0.311 0.000 0.993 184 S CB 1.559 64.893 63.200 0.223 0.000 1.110 184 S HN 0.829 nan 8.310 nan 0.000 0.534 185 R N 0.467 121.254 120.500 0.479 0.000 2.128 185 R HA 0.224 4.564 4.340 -0.000 0.000 0.211 185 R C -0.239 176.198 176.300 0.229 0.000 1.067 185 R CA 0.323 56.507 56.100 0.140 0.000 1.010 185 R CB -0.178 30.102 30.300 -0.034 0.000 0.922 185 R HN 0.566 nan 8.270 nan 0.000 0.457 186 N N 0.011 118.838 118.700 0.213 0.000 2.513 186 N HA 0.235 4.975 4.740 -0.000 0.000 0.274 186 N C -0.737 174.961 175.510 0.314 0.000 1.189 186 N CA 0.111 53.248 53.050 0.146 0.000 0.975 186 N CB 0.761 39.294 38.487 0.075 0.000 1.157 186 N HN 0.032 nan 8.380 nan 0.000 0.465 187 F N -2.737 117.229 119.950 0.027 0.000 3.052 187 F HA 0.694 5.221 4.527 -0.000 0.000 0.323 187 F C -1.262 174.554 175.800 0.026 0.000 1.178 187 F CA -1.076 56.949 58.000 0.042 0.000 0.892 187 F CB 0.960 39.991 39.000 0.053 0.000 1.416 187 F HN 0.176 nan 8.300 nan 0.000 0.488 188 S N 1.689 117.616 115.700 0.377 0.000 2.736 188 S HA 0.620 5.090 4.470 -0.000 0.000 0.285 188 S C -1.380 173.441 174.600 0.368 0.000 1.163 188 S CA -0.553 57.786 58.200 0.232 0.000 1.025 188 S CB 1.384 64.710 63.200 0.210 0.000 1.030 188 S HN 0.867 nan 8.310 nan 0.000 0.486 189 L N 3.239 124.649 121.223 0.312 0.000 2.334 189 L HA 0.972 5.312 4.340 -0.000 0.000 0.272 189 L C -0.651 176.390 176.870 0.285 0.000 1.020 189 L CA -0.428 54.592 54.840 0.300 0.000 0.812 189 L CB 1.388 43.623 42.059 0.294 0.000 1.264 189 L HN 0.732 nan 8.230 nan 0.000 0.439 190 A N 5.169 128.132 122.820 0.237 0.000 2.488 190 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 190 A C -1.307 176.366 177.584 0.149 0.000 1.044 190 A CA -0.504 51.662 52.037 0.215 0.000 0.693 190 A CB 1.253 20.351 19.000 0.164 0.000 1.272 190 A HN 0.641 nan 8.150 nan 0.000 0.402 191 I N 1.682 122.334 120.570 0.137 0.000 2.569 191 I HA 0.485 4.655 4.170 -0.000 0.000 0.296 191 I C -1.292 174.891 176.117 0.109 0.000 1.028 191 I CA -0.799 60.586 61.300 0.142 0.000 1.082 191 I CB 2.145 40.234 38.000 0.147 0.000 1.264 191 I HN 0.477 nan 8.210 nan 0.000 0.429 192 I N 4.239 124.873 120.570 0.106 0.000 2.521 192 I HA 0.296 4.465 4.170 -0.000 0.000 0.277 192 I C -0.588 175.556 176.117 0.045 0.000 1.054 192 I CA -0.223 61.107 61.300 0.050 0.000 1.117 192 I CB 1.011 39.012 38.000 0.003 0.000 1.217 192 I HN 0.376 nan 8.210 nan 0.000 0.469 193 D N 4.808 125.254 120.400 0.075 0.000 2.168 193 D HA 0.185 4.825 4.640 -0.000 0.000 0.246 193 D C 1.081 177.395 176.300 0.022 0.000 1.050 193 D CA -0.416 53.631 54.000 0.078 0.000 0.857 193 D CB 1.974 42.870 40.800 0.161 0.000 1.169 193 D HN 0.622 nan 8.370 nan 0.000 0.453 194 K N 2.904 123.299 120.400 -0.008 0.000 2.360 194 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 194 K C 0.491 177.093 176.600 0.003 0.000 1.046 194 K CA 0.963 57.241 56.287 -0.014 0.000 0.945 194 K CB 0.281 32.764 32.500 -0.029 0.000 0.750 194 K HN 0.187 nan 8.250 nan 0.000 0.464 195 N N 0.799 119.512 118.700 0.022 0.000 2.413 195 N HA -0.083 4.657 4.740 -0.000 0.000 0.193 195 N C 2.022 177.547 175.510 0.025 0.000 1.043 195 N CA 2.032 55.096 53.050 0.024 0.000 0.910 195 N CB -0.453 38.054 38.487 0.034 0.000 1.111 195 N HN 0.451 nan 8.380 nan 0.000 0.452 196 T N -1.850 112.727 114.554 0.039 0.000 2.896 196 T HA 0.304 4.654 4.350 -0.000 0.000 0.263 196 T C 1.195 175.913 174.700 0.030 0.000 1.050 196 T CA 1.292 63.413 62.100 0.036 0.000 1.140 196 T CB -0.066 68.829 68.868 0.046 0.000 0.877 196 T HN 0.430 nan 8.240 nan 0.000 0.457 197 G N 1.074 109.893 108.800 0.031 0.000 2.443 197 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.209 197 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.209 197 G C -1.003 173.914 174.900 0.029 0.000 1.176 197 G CA -0.335 44.777 45.100 0.019 0.000 1.074 197 G HN 0.706 nan 8.290 nan 0.000 0.577 198 L N 1.133 122.368 121.223 0.021 0.000 2.312 198 L HA 0.688 5.027 4.340 -0.000 0.000 0.281 198 L C -0.040 176.867 176.870 0.062 0.000 1.070 198 L CA -0.230 54.627 54.840 0.029 0.000 0.805 198 L CB 1.492 43.550 42.059 -0.002 0.000 1.174 198 L HN 0.693 nan 8.230 nan 0.000 0.434 199 T N 4.436 119.045 114.554 0.092 0.000 3.305 199 T HA 0.169 4.518 4.350 -0.000 0.000 0.348 199 T C -0.370 174.447 174.700 0.195 0.000 1.394 199 T CA -0.293 61.879 62.100 0.119 0.000 1.549 199 T CB -0.188 68.733 68.868 0.088 0.000 0.962 199 T HN 0.262 nan 8.240 nan 0.000 0.609 200 F N 3.634 123.595 119.950 0.018 0.000 2.506 200 F HA 0.230 4.757 4.527 -0.000 0.000 0.353 200 F C 0.993 176.800 175.800 0.010 0.000 1.194 200 F CA -1.083 56.928 58.000 0.019 0.000 1.048 200 F CB 0.046 39.053 39.000 0.013 0.000 1.160 200 F HN 0.317 nan 8.300 nan 0.000 0.598 201 K N 5.758 126.237 120.400 0.131 0.000 3.173 201 K HA 0.043 4.363 4.320 -0.000 0.000 0.255 201 K C 0.648 177.146 176.600 -0.171 0.000 1.235 201 K CA -0.311 55.956 56.287 -0.034 0.000 1.250 201 K CB -0.116 32.394 32.500 0.016 0.000 1.382 201 K HN 0.556 nan 8.250 nan 0.000 0.421 202 K N 1.128 121.282 120.400 -0.410 0.000 2.542 202 K HA -0.162 4.158 4.320 -0.000 0.000 0.276 202 K C -0.662 175.760 176.600 -0.297 0.000 0.963 202 K CA 0.607 56.622 56.287 -0.454 0.000 0.975 202 K CB 0.113 32.166 32.500 -0.745 0.000 0.901 202 K HN 0.464 nan 8.250 nan 0.000 0.506 203 N N 1.436 119.982 118.700 -0.257 0.000 2.492 203 N HA -0.201 4.539 4.740 -0.000 0.000 0.297 203 N C -1.505 173.821 175.510 -0.306 0.000 1.456 203 N CA 0.745 53.652 53.050 -0.239 0.000 0.683 203 N CB -0.124 38.266 38.487 -0.160 0.000 1.007 203 N HN 0.269 nan 8.380 nan 0.000 0.478 204 L N 0.626 121.564 121.223 -0.475 0.000 2.403 204 L HA 0.594 4.933 4.340 -0.000 0.000 0.253 204 L C -0.134 176.468 176.870 -0.446 0.000 1.045 204 L CA -0.816 53.715 54.840 -0.515 0.000 0.845 204 L CB 1.251 42.874 42.059 -0.726 0.000 1.447 204 L HN 0.347 nan 8.230 nan 0.000 0.411 205 Q N 0.385 120.033 119.800 -0.254 0.000 2.297 205 Q HA 0.644 4.984 4.340 -0.000 0.000 0.268 205 Q C -0.792 175.209 176.000 0.002 0.000 1.045 205 Q CA -0.841 54.904 55.803 -0.098 0.000 0.861 205 Q CB 2.816 31.517 28.738 -0.062 0.000 1.344 205 Q HN 0.379 nan 8.270 nan 0.000 0.452 206 V N 1.869 121.805 119.914 0.036 0.000 2.334 206 V HA 0.247 4.367 4.120 -0.000 0.000 0.267 206 V C 0.283 176.375 176.094 -0.004 0.000 1.040 206 V CA -0.473 61.854 62.300 0.045 0.000 0.866 206 V CB 0.713 32.485 31.823 -0.086 0.000 1.019 206 V HN 0.530 nan 8.190 nan 0.000 0.468 207 E N 3.062 123.274 120.200 0.019 0.000 2.243 207 E HA 0.392 4.742 4.350 -0.000 0.000 0.260 207 E C 0.005 176.623 176.600 0.031 0.000 0.985 207 E CA -0.969 55.448 56.400 0.029 0.000 0.858 207 E CB 1.301 31.015 29.700 0.024 0.000 1.210 207 E HN 0.738 nan 8.360 nan 0.000 0.411 208 N N 0.515 119.249 118.700 0.057 0.000 2.411 208 N HA -0.196 4.543 4.740 -0.000 0.000 0.286 208 N C -1.628 173.917 175.510 0.059 0.000 1.382 208 N CA 0.256 53.340 53.050 0.056 0.000 0.630 208 N CB -0.597 37.905 38.487 0.026 0.000 0.904 208 N HN 0.283 nan 8.380 nan 0.000 0.516 209 M N 2.494 122.155 119.600 0.102 0.000 2.386 209 M HA 0.345 4.825 4.480 -0.000 0.000 0.293 209 M C -0.630 175.669 176.300 -0.002 0.000 1.120 209 M CA -0.568 54.755 55.300 0.039 0.000 0.909 209 M CB 2.270 34.865 32.600 -0.008 0.000 1.661 209 M HN 0.080 nan 8.290 nan 0.000 0.452 210 K N 1.852 122.215 120.400 -0.062 0.000 2.263 210 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 210 K C -0.619 176.049 176.600 0.113 0.000 1.089 210 K CA 0.221 56.537 56.287 0.048 0.000 0.907 210 K CB 0.776 33.279 32.500 0.005 0.000 1.148 210 K HN 0.753 nan 8.250 nan 0.000 0.470 211 W N 0.620 122.067 121.300 0.246 0.000 2.942 211 W HA 0.000 4.660 4.660 -0.000 0.000 0.260 211 W C 1.535 178.094 176.519 0.068 0.000 1.101 211 W CA -0.303 57.133 57.345 0.152 0.000 1.436 211 W CB 0.388 29.879 29.460 0.052 0.000 0.883 211 W HN 0.661 nan 8.180 nan 0.000 0.646 212 D N 1.642 122.271 120.400 0.382 0.000 2.154 212 D HA -0.341 4.299 4.640 -0.000 0.000 0.190 212 D C 1.857 178.254 176.300 0.162 0.000 1.003 212 D CA 2.541 56.673 54.000 0.220 0.000 0.849 212 D CB -0.507 40.410 40.800 0.195 0.000 0.942 212 D HN 0.209 nan 8.370 nan 0.000 0.446 213 F N -0.308 119.700 119.950 0.096 0.000 2.380 213 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 213 F C 1.891 177.735 175.800 0.073 0.000 1.064 213 F CA 0.770 58.810 58.000 0.067 0.000 1.432 213 F CB -0.704 38.325 39.000 0.048 0.000 1.089 213 F HN 0.035 nan 8.300 nan 0.000 0.562 214 A N 2.741 125.151 122.820 -0.683 0.000 1.865 214 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 214 A C 2.431 179.861 177.584 -0.258 0.000 1.191 214 A CA 2.356 54.041 52.037 -0.586 0.000 0.623 214 A CB -0.954 17.855 19.000 -0.318 0.000 0.826 214 A HN 0.673 nan 8.150 nan 0.000 0.444 215 K N -0.487 119.831 120.400 -0.137 0.000 2.228 215 K HA -0.248 4.072 4.320 -0.000 0.000 0.205 215 K C 0.778 177.352 176.600 -0.044 0.000 1.045 215 K CA 1.859 58.106 56.287 -0.067 0.000 0.931 215 K CB -0.627 31.856 32.500 -0.027 0.000 0.727 215 K HN 0.463 nan 8.250 nan 0.000 0.458 216 D N 0.951 121.333 120.400 -0.030 0.000 2.277 216 D HA 0.021 4.661 4.640 -0.000 0.000 0.208 216 D C 0.843 177.144 176.300 0.001 0.000 0.962 216 D CA 0.598 54.603 54.000 0.010 0.000 0.865 216 D CB 0.019 40.860 40.800 0.069 0.000 0.939 216 D HN 0.304 nan 8.370 nan 0.000 0.510 217 I N 2.156 122.708 120.570 -0.031 0.000 2.416 217 I HA 0.062 4.231 4.170 -0.000 0.000 0.288 217 I C 0.265 176.364 176.117 -0.029 0.000 1.051 217 I CA -0.084 61.204 61.300 -0.020 0.000 1.375 217 I CB 0.516 38.495 38.000 -0.035 0.000 1.407 217 I HN -0.209 nan 8.210 nan 0.000 0.516 218 K N 5.228 125.613 120.400 -0.026 0.000 2.565 218 K HA 0.739 5.058 4.320 -0.000 0.000 0.249 218 K C -0.174 176.379 176.600 -0.078 0.000 0.958 218 K CA -0.723 55.537 56.287 -0.045 0.000 0.806 218 K CB 1.972 34.444 32.500 -0.046 0.000 1.194 218 K HN 0.767 nan 8.250 nan 0.000 0.434 219 G N 2.818 111.559 108.800 -0.099 0.000 2.499 219 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.232 219 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.232 219 G C -0.348 174.462 174.900 -0.150 0.000 1.251 219 G CA 0.337 45.288 45.100 -0.249 0.000 0.917 219 G HN 1.135 nan 8.290 nan 0.000 0.580 220 Y N -2.218 118.085 120.300 0.005 0.000 2.957 220 Y HA 0.591 5.141 4.550 -0.000 0.000 0.274 220 Y C 1.295 177.201 175.900 0.010 0.000 1.065 220 Y CA 0.499 58.604 58.100 0.009 0.000 1.273 220 Y CB -0.210 38.255 38.460 0.007 0.000 1.358 220 Y HN 1.934 nan 8.280 nan 0.000 0.585 221 G N 0.250 108.980 108.800 -0.118 0.000 4.040 221 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.192 221 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.192 221 G C 0.892 175.743 174.900 -0.081 0.000 0.963 221 G CA 0.489 45.578 45.100 -0.018 0.000 0.886 221 G HN 0.365 nan 8.290 nan 0.000 0.333 222 T N -1.661 112.786 114.554 -0.178 0.000 3.098 222 T HA 0.298 4.648 4.350 -0.000 0.000 0.246 222 T C 1.025 175.634 174.700 -0.151 0.000 0.983 222 T CA 0.441 62.467 62.100 -0.123 0.000 1.094 222 T CB -0.136 68.682 68.868 -0.082 0.000 1.035 222 T HN 0.170 nan 8.240 nan 0.000 0.456 223 Q N 2.999 122.650 119.800 -0.248 0.000 2.604 223 Q HA -0.089 4.251 4.340 -0.000 0.000 0.307 223 Q C 0.988 176.907 176.000 -0.135 0.000 1.208 223 Q CA 0.373 56.055 55.803 -0.202 0.000 1.059 223 Q CB 0.416 28.981 28.738 -0.289 0.000 1.127 223 Q HN 0.739 nan 8.270 nan 0.000 0.425 224 K N 3.987 124.334 120.400 -0.087 0.000 2.017 224 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 224 K C 1.505 178.077 176.600 -0.047 0.000 1.035 224 K CA 0.273 56.525 56.287 -0.058 0.000 0.947 224 K CB -0.423 32.052 32.500 -0.042 0.000 0.749 224 K HN 0.525 nan 8.250 nan 0.000 0.443 225 I N 0.000 120.546 120.570 -0.041 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 225 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 225 I CB 0.000 37.985 38.000 -0.026 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494