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 1y3d_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 Q N 1.048 120.815 119.800 -0.054 0.000 2.299 2 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 2 Q C -0.479 175.481 176.000 -0.068 0.000 0.935 2 Q CA -0.127 55.633 55.803 -0.073 0.000 0.887 2 Q CB 0.802 29.508 28.738 -0.053 0.000 1.223 2 Q HN 0.746 nan 8.270 nan 0.000 0.439 3 S N 1.682 117.328 115.700 -0.090 0.000 2.537 3 S HA 0.484 4.954 4.470 0.000 0.000 0.301 3 S C -1.055 173.519 174.600 -0.043 0.000 1.092 3 S CA -0.807 57.356 58.200 -0.061 0.000 1.048 3 S CB 1.875 65.029 63.200 -0.075 0.000 1.053 3 S HN 0.500 nan 8.310 nan 0.000 0.501 4 V N 4.022 123.930 119.914 -0.009 0.000 2.311 4 V HA 0.311 4.431 4.120 0.000 0.000 0.275 4 V C -2.272 173.835 176.094 0.023 0.000 1.022 4 V CA -1.876 60.430 62.300 0.009 0.000 0.830 4 V CB 0.509 32.350 31.823 0.030 0.000 1.012 4 V HN 0.668 nan 8.190 nan 0.000 0.452 5 P HA 0.014 nan 4.420 nan 0.000 0.267 5 P C 0.570 177.886 177.300 0.027 0.000 1.200 5 P CA -0.073 63.039 63.100 0.021 0.000 0.772 5 P CB 0.295 31.976 31.700 -0.031 0.000 0.855 6 Y N 1.118 121.454 120.300 0.060 0.000 2.256 6 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 6 Y C 2.076 178.014 175.900 0.063 0.000 1.155 6 Y CA 1.698 59.829 58.100 0.051 0.000 1.203 6 Y CB -1.517 36.968 38.460 0.042 0.000 0.980 6 Y HN 0.363 nan 8.280 nan 0.000 0.530 7 G N 0.690 109.028 108.800 -0.769 0.000 2.422 7 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 7 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 7 G C 1.591 176.458 174.900 -0.055 0.000 1.140 7 G CA 1.177 45.956 45.100 -0.535 0.000 0.775 7 G HN 0.404 nan 8.290 nan 0.000 0.545 8 V N 1.205 121.134 119.914 0.024 0.000 2.343 8 V HA -0.180 3.940 4.120 0.000 0.000 0.247 8 V C 3.096 179.198 176.094 0.012 0.000 1.051 8 V CA 2.227 64.559 62.300 0.052 0.000 1.036 8 V CB -0.486 31.352 31.823 0.025 0.000 0.654 8 V HN 0.358 nan 8.190 nan 0.000 0.451 9 S N -0.779 114.931 115.700 0.017 0.000 2.383 9 S HA -0.283 4.187 4.470 0.000 0.000 0.227 9 S C 1.986 176.599 174.600 0.022 0.000 1.026 9 S CA 1.706 59.918 58.200 0.019 0.000 0.981 9 S CB -0.327 62.904 63.200 0.052 0.000 0.818 9 S HN 0.681 nan 8.310 nan 0.000 0.472 10 Q N 0.958 120.784 119.800 0.043 0.000 2.170 10 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 10 Q C 1.886 177.891 176.000 0.009 0.000 0.976 10 Q CA 1.327 57.160 55.803 0.049 0.000 0.858 10 Q CB -0.270 28.525 28.738 0.096 0.000 0.907 10 Q HN 0.805 nan 8.270 nan 0.000 0.433 11 I N -2.928 117.639 120.570 -0.006 0.000 3.684 11 I HA 0.116 4.286 4.170 0.000 0.000 0.304 11 I C -0.263 175.839 176.117 -0.024 0.000 1.278 11 I CA 0.156 61.452 61.300 -0.007 0.000 1.272 11 I CB 0.061 38.072 38.000 0.019 0.000 1.029 11 I HN 0.035 nan 8.210 nan 0.000 0.458 12 K N 0.325 120.702 120.400 -0.038 0.000 3.230 12 K HA -0.226 4.095 4.320 0.000 0.000 0.285 12 K C 1.261 177.794 176.600 -0.111 0.000 1.196 12 K CA 0.455 56.703 56.287 -0.066 0.000 0.838 12 K CB -1.942 30.517 32.500 -0.068 0.000 1.262 12 K HN 0.621 nan 8.250 nan 0.000 0.492 13 A N 0.520 123.257 122.820 -0.139 0.000 1.940 13 A HA -0.115 4.205 4.320 0.000 0.000 0.219 13 A C -0.559 176.682 177.584 -0.572 0.000 1.176 13 A CA 1.545 53.406 52.037 -0.295 0.000 0.631 13 A CB -0.744 18.104 19.000 -0.253 0.000 0.814 13 A HN 0.289 nan 8.150 nan 0.000 0.446 14 P HA -0.129 nan 4.420 nan 0.000 0.219 14 P C 1.655 178.860 177.300 -0.158 0.000 1.146 14 P CA 1.674 64.599 63.100 -0.292 0.000 0.808 14 P CB -0.064 31.584 31.700 -0.087 0.000 0.779 15 A N -0.605 122.140 122.820 -0.125 0.000 1.933 15 A HA -0.170 4.150 4.320 0.000 0.000 0.218 15 A C 2.103 179.669 177.584 -0.030 0.000 1.175 15 A CA 1.328 53.330 52.037 -0.059 0.000 0.628 15 A CB -1.481 17.489 19.000 -0.050 0.000 0.814 15 A HN 0.085 nan 8.150 nan 0.000 0.444 16 L N -0.870 120.317 121.223 -0.060 0.000 2.072 16 L HA -0.153 4.188 4.340 0.000 0.000 0.205 16 L C 2.365 179.314 176.870 0.133 0.000 1.079 16 L CA 2.093 56.963 54.840 0.049 0.000 0.752 16 L CB -1.715 40.373 42.059 0.049 0.000 0.906 16 L HN 0.607 nan 8.230 nan 0.000 0.436 17 H N -0.614 118.469 119.070 0.022 0.000 2.387 17 H HA -0.142 4.414 4.556 0.000 0.000 0.299 17 H C 2.414 177.719 175.328 -0.038 0.000 1.099 17 H CA 1.400 57.442 56.048 -0.010 0.000 1.315 17 H CB 0.200 29.954 29.762 -0.013 0.000 1.380 17 H HN 0.419 nan 8.280 nan 0.000 0.513 18 S N 0.801 116.556 115.700 0.092 0.000 2.428 18 S HA -0.153 4.317 4.470 0.000 0.000 0.230 18 S C 1.828 176.423 174.600 -0.008 0.000 1.014 18 S CA 0.776 58.993 58.200 0.028 0.000 0.957 18 S CB -0.089 63.122 63.200 0.017 0.000 0.784 18 S HN 0.470 nan 8.310 nan 0.000 0.499 19 Q N 0.818 120.622 119.800 0.006 0.000 2.436 19 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 19 Q C 1.332 177.191 176.000 -0.235 0.000 0.965 19 Q CA 0.494 56.283 55.803 -0.023 0.000 0.910 19 Q CB -0.199 28.613 28.738 0.122 0.000 0.980 19 Q HN 0.839 nan 8.270 nan 0.000 0.491 20 G N -0.430 108.216 108.800 -0.258 0.000 2.148 20 G HA2 -0.223 3.737 3.960 0.000 0.000 0.203 20 G HA3 -0.223 3.737 3.960 0.000 0.000 0.203 20 G C -0.704 173.837 174.900 -0.599 0.000 0.993 20 G CA -0.568 44.267 45.100 -0.441 0.000 0.661 20 G HN 0.221 nan 8.290 nan 0.000 0.518 21 Y N 0.733 121.033 120.300 0.001 0.000 2.341 21 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 21 Y C 1.086 177.021 175.900 0.058 0.000 0.965 21 Y CA -0.236 57.860 58.100 -0.008 0.000 1.108 21 Y CB 2.317 40.748 38.460 -0.049 0.000 1.180 21 Y HN 0.286 nan 8.280 nan 0.000 0.458 22 T N -1.968 112.679 114.554 0.155 0.000 3.332 22 T HA 0.401 4.751 4.350 0.000 0.000 0.304 22 T C 1.035 175.772 174.700 0.063 0.000 0.971 22 T CA 0.021 62.166 62.100 0.075 0.000 0.954 22 T CB -0.013 68.803 68.868 -0.085 0.000 1.175 22 T HN 1.077 nan 8.240 nan 0.000 0.519 23 G N 1.310 110.165 108.800 0.092 0.000 2.141 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 23 G C 0.174 175.105 174.900 0.052 0.000 0.982 23 G CA 0.024 45.163 45.100 0.065 0.000 0.662 23 G HN 0.870 nan 8.290 nan 0.000 0.527 24 S N 0.676 116.405 115.700 0.050 0.000 2.563 24 S HA 0.344 4.814 4.470 0.000 0.000 0.294 24 S C 1.520 176.146 174.600 0.043 0.000 1.279 24 S CA 0.965 59.186 58.200 0.035 0.000 1.069 24 S CB 0.048 63.264 63.200 0.026 0.000 0.828 24 S HN 0.827 nan 8.310 nan 0.000 0.497 25 N N 0.729 119.456 118.700 0.044 0.000 2.828 25 N HA -0.154 4.586 4.740 0.000 0.000 0.248 25 N C -0.657 174.892 175.510 0.065 0.000 1.044 25 N CA 0.944 54.026 53.050 0.053 0.000 0.851 25 N CB -1.620 36.890 38.487 0.039 0.000 1.136 25 N HN 0.338 nan 8.380 nan 0.000 0.572 26 V N 1.301 121.257 119.914 0.071 0.000 2.439 26 V HA 0.223 4.344 4.120 0.000 0.000 0.282 26 V C 0.716 176.883 176.094 0.122 0.000 1.039 26 V CA -0.475 61.872 62.300 0.078 0.000 0.913 26 V CB 1.900 33.763 31.823 0.066 0.000 0.983 26 V HN -0.021 nan 8.190 nan 0.000 0.460 27 K N 3.743 124.218 120.400 0.126 0.000 2.234 27 K HA 0.628 4.948 4.320 0.000 0.000 0.277 27 K C -1.148 175.555 176.600 0.173 0.000 1.038 27 K CA -0.424 55.987 56.287 0.206 0.000 0.888 27 K CB 1.755 34.287 32.500 0.054 0.000 1.091 27 K HN 0.462 nan 8.250 nan 0.000 0.467 28 V N 2.393 122.469 119.914 0.270 0.000 2.444 28 V HA 0.391 4.512 4.120 0.000 0.000 0.294 28 V C -0.328 175.937 176.094 0.284 0.000 1.022 28 V CA -1.060 61.362 62.300 0.204 0.000 0.850 28 V CB 1.534 33.444 31.823 0.145 0.000 0.992 28 V HN 0.856 nan 8.190 nan 0.000 0.426 29 A N 4.729 127.683 122.820 0.224 0.000 2.276 29 A HA 0.696 5.016 4.320 0.000 0.000 0.300 29 A C -0.327 177.356 177.584 0.165 0.000 1.235 29 A CA -0.384 51.802 52.037 0.248 0.000 0.867 29 A CB 0.789 19.936 19.000 0.246 0.000 1.137 29 A HN 0.702 nan 8.150 nan 0.000 0.527 30 V N 5.395 125.395 119.914 0.143 0.000 2.339 30 V HA 0.168 4.288 4.120 0.000 0.000 0.261 30 V C 0.056 176.198 176.094 0.081 0.000 1.058 30 V CA 0.080 62.437 62.300 0.095 0.000 0.897 30 V CB 0.282 32.146 31.823 0.069 0.000 1.052 30 V HN 0.714 nan 8.190 nan 0.000 0.480 31 I N 5.446 126.067 120.570 0.085 0.000 2.291 31 I HA 0.453 4.624 4.170 0.000 0.000 0.292 31 I C 0.159 176.321 176.117 0.075 0.000 1.064 31 I CA 0.480 61.821 61.300 0.069 0.000 1.269 31 I CB 0.579 38.628 38.000 0.080 0.000 1.418 31 I HN 0.671 nan 8.210 nan 0.000 0.485 32 D N 2.635 123.073 120.400 0.063 0.000 3.805 32 D HA 0.025 4.665 4.640 0.000 0.000 0.358 32 D C 0.250 176.592 176.300 0.070 0.000 1.539 32 D CA -0.146 53.915 54.000 0.102 0.000 0.948 32 D CB 1.149 42.041 40.800 0.152 0.000 1.486 32 D HN 0.303 nan 8.370 nan 0.000 0.594 33 S N 0.128 115.889 115.700 0.103 0.000 2.710 33 S HA 0.497 4.967 4.470 0.000 0.000 0.224 33 S C 0.879 175.491 174.600 0.021 0.000 0.948 33 S CA 1.032 59.269 58.200 0.061 0.000 0.949 33 S CB -0.360 62.896 63.200 0.092 0.000 0.778 33 S HN 0.995 nan 8.310 nan 0.000 0.498 34 G N 0.501 109.299 108.800 -0.004 0.000 2.655 34 G HA2 -0.003 3.957 3.960 0.000 0.000 0.680 34 G HA3 -0.003 3.957 3.960 0.000 0.000 0.680 34 G C -1.099 173.808 174.900 0.012 0.000 1.302 34 G CA -0.570 44.508 45.100 -0.036 0.000 0.872 34 G HN 0.602 nan 8.290 nan 0.000 0.540 35 I N 0.090 120.678 120.570 0.031 0.000 2.569 35 I HA 0.278 4.448 4.170 0.000 0.000 0.290 35 I C -0.924 175.243 176.117 0.085 0.000 1.088 35 I CA -0.811 60.521 61.300 0.054 0.000 1.047 35 I CB 2.177 40.214 38.000 0.061 0.000 1.237 35 I HN 0.552 nan 8.210 nan 0.000 0.421 36 D N 3.907 124.342 120.400 0.058 0.000 2.367 36 D HA 0.027 4.668 4.640 0.000 0.000 0.255 36 D C 1.286 177.628 176.300 0.069 0.000 1.300 36 D CA 0.178 54.220 54.000 0.069 0.000 0.959 36 D CB 0.904 41.740 40.800 0.060 0.000 1.064 36 D HN 0.585 nan 8.370 nan 0.000 0.509 37 S N 1.515 117.260 115.700 0.074 0.000 2.515 37 S HA -0.104 4.366 4.470 0.000 0.000 0.231 37 S C 1.676 176.265 174.600 -0.019 0.000 0.987 37 S CA 0.276 58.476 58.200 -0.001 0.000 0.936 37 S CB 0.049 63.185 63.200 -0.107 0.000 0.766 37 S HN 0.250 nan 8.310 nan 0.000 0.528 38 S N 0.710 116.410 115.700 0.001 0.000 2.561 38 S HA 0.045 4.515 4.470 0.000 0.000 0.225 38 S C 0.646 175.235 174.600 -0.018 0.000 0.977 38 S CA -0.124 58.064 58.200 -0.021 0.000 0.926 38 S CB -0.490 62.691 63.200 -0.031 0.000 0.769 38 S HN 0.685 nan 8.310 nan 0.000 0.533 39 H N 3.360 122.389 119.070 -0.068 0.000 2.929 39 H HA 0.077 4.633 4.556 0.000 0.000 0.317 39 H C -1.800 173.489 175.328 -0.065 0.000 1.031 39 H CA -1.325 54.670 56.048 -0.087 0.000 1.466 39 H CB 1.263 30.956 29.762 -0.115 0.000 1.482 39 H HN 0.060 nan 8.280 nan 0.000 0.561 40 P HA -0.071 nan 4.420 nan 0.000 0.230 40 P C 0.550 177.952 177.300 0.171 0.000 1.158 40 P CA 0.762 63.904 63.100 0.071 0.000 0.769 40 P CB 0.494 32.198 31.700 0.007 0.000 0.807 41 D N -0.670 119.966 120.400 0.394 0.000 2.368 41 D HA 0.207 4.847 4.640 0.000 0.000 0.218 41 D C 0.110 176.421 176.300 0.019 0.000 1.112 41 D CA 0.090 54.204 54.000 0.190 0.000 0.834 41 D CB -0.136 40.825 40.800 0.269 0.000 0.953 41 D HN 0.121 nan 8.370 nan 0.000 0.505 42 L N 0.263 121.497 121.223 0.019 0.000 2.388 42 L HA 0.475 4.815 4.340 0.000 0.000 0.264 42 L C -0.304 176.543 176.870 -0.039 0.000 0.998 42 L CA -1.012 53.798 54.840 -0.050 0.000 0.817 42 L CB 2.629 44.635 42.059 -0.087 0.000 1.338 42 L HN -0.330 nan 8.230 nan 0.000 0.414 43 K N 2.020 122.382 120.400 -0.063 0.000 2.483 43 K HA 0.565 4.886 4.320 0.000 0.000 0.256 43 K C -1.561 174.970 176.600 -0.115 0.000 0.961 43 K CA -0.495 55.742 56.287 -0.084 0.000 0.873 43 K CB 1.777 34.230 32.500 -0.078 0.000 1.107 43 K HN 0.363 nan 8.250 nan 0.000 0.432 44 V N 3.997 123.825 119.914 -0.143 0.000 2.407 44 V HA 0.254 4.374 4.120 0.000 0.000 0.278 44 V C 0.943 176.877 176.094 -0.267 0.000 1.037 44 V CA -0.180 62.014 62.300 -0.177 0.000 0.900 44 V CB 1.118 32.868 31.823 -0.120 0.000 0.983 44 V HN 0.994 nan 8.190 nan 0.000 0.459 45 A N 3.687 126.279 122.820 -0.380 0.000 2.081 45 A HA 0.648 4.969 4.320 0.000 0.000 0.214 45 A C 1.064 178.444 177.584 -0.340 0.000 1.158 45 A CA 1.000 52.781 52.037 -0.426 0.000 0.724 45 A CB -0.011 18.614 19.000 -0.625 0.000 0.826 45 A HN 1.267 nan 8.150 nan 0.000 0.463 46 G N -3.753 104.878 108.800 -0.282 0.000 2.321 46 G HA2 0.600 4.560 3.960 0.000 0.000 0.296 46 G HA3 0.600 4.560 3.960 0.000 0.000 0.296 46 G C -0.364 174.843 174.900 0.512 0.000 1.287 46 G CA 0.066 45.313 45.100 0.246 0.000 0.846 46 G HN 1.622 nan 8.290 nan 0.000 0.508 47 G N -1.996 107.110 108.800 0.510 0.000 2.341 47 G HA2 0.752 4.712 3.960 0.000 0.000 0.293 47 G HA3 0.752 4.712 3.960 0.000 0.000 0.293 47 G C -0.986 173.619 174.900 -0.491 0.000 1.298 47 G CA 0.930 45.977 45.100 -0.089 0.000 0.868 47 G HN 2.490 nan 8.290 nan 0.000 0.540 48 A N -1.100 121.205 122.820 -0.859 0.000 2.594 48 A HA 0.913 5.233 4.320 0.000 0.000 0.296 48 A C -0.507 176.705 177.584 -0.621 0.000 1.061 48 A CA 0.507 52.092 52.037 -0.753 0.000 0.689 48 A CB 1.392 19.720 19.000 -1.120 0.000 1.280 48 A HN 2.134 nan 8.150 nan 0.000 0.406 49 S N 1.221 116.655 115.700 -0.444 0.000 2.451 49 S HA 0.557 5.027 4.470 0.000 0.000 0.301 49 S C 0.459 174.880 174.600 -0.299 0.000 1.116 49 S CA -0.600 57.386 58.200 -0.358 0.000 1.093 49 S CB 0.369 63.376 63.200 -0.322 0.000 1.017 49 S HN 0.533 nan 8.310 nan 0.000 0.482 50 M N 4.129 123.562 119.600 -0.278 0.000 2.383 50 M HA 0.261 4.741 4.480 0.000 0.000 0.247 50 M C -0.287 175.686 176.300 -0.545 0.000 1.117 50 M CA 0.179 55.316 55.300 -0.272 0.000 0.995 50 M CB -0.245 32.287 32.600 -0.113 0.000 1.480 50 M HN 0.311 nan 8.290 nan 0.000 0.485 51 V N 2.948 122.518 119.914 -0.574 0.000 2.348 51 V HA 0.153 4.273 4.120 0.000 0.000 0.270 51 V C -1.450 174.237 176.094 -0.677 0.000 1.037 51 V CA -0.905 60.851 62.300 -0.907 0.000 0.872 51 V CB 1.060 32.551 31.823 -0.554 0.000 1.002 51 V HN 0.126 nan 8.190 nan 0.000 0.464 52 P HA -0.144 nan 4.420 nan 0.000 0.216 52 P C 1.494 178.648 177.300 -0.244 0.000 1.153 52 P CA 1.542 64.419 63.100 -0.372 0.000 0.858 52 P CB 0.192 31.739 31.700 -0.255 0.000 0.789 53 S N -2.336 113.224 115.700 -0.233 0.000 2.575 53 S HA 0.117 4.587 4.470 0.000 0.000 0.215 53 S C 0.514 175.037 174.600 -0.129 0.000 0.966 53 S CA -0.093 58.027 58.200 -0.133 0.000 0.911 53 S CB -0.515 62.642 63.200 -0.072 0.000 0.780 53 S HN 0.106 nan 8.310 nan 0.000 0.514 54 E N 1.635 121.727 120.200 -0.180 0.000 2.731 54 E HA 0.163 4.513 4.350 0.000 0.000 0.248 54 E C -0.093 176.400 176.600 -0.179 0.000 1.084 54 E CA -0.105 56.206 56.400 -0.148 0.000 0.776 54 E CB 1.265 30.884 29.700 -0.136 0.000 1.404 54 E HN 0.511 nan 8.360 nan 0.000 0.395 55 T N -1.059 113.404 114.554 -0.152 0.000 3.100 55 T HA 0.008 4.358 4.350 0.000 0.000 0.253 55 T C 0.727 175.317 174.700 -0.183 0.000 1.118 55 T CA -0.102 61.898 62.100 -0.166 0.000 1.058 55 T CB 0.018 68.814 68.868 -0.121 0.000 0.953 55 T HN 0.029 nan 8.240 nan 0.000 0.515 56 N N 2.822 121.421 118.700 -0.168 0.000 2.485 56 N HA 0.283 5.023 4.740 0.000 0.000 0.243 56 N C -1.876 173.450 175.510 -0.307 0.000 0.987 56 N CA -2.572 50.361 53.050 -0.196 0.000 0.940 56 N CB 2.033 40.472 38.487 -0.080 0.000 1.122 56 N HN 0.032 nan 8.380 nan 0.000 0.509 57 P HA 0.007 nan 4.420 nan 0.000 0.233 57 P C 0.238 177.227 177.300 -0.519 0.000 1.167 57 P CA 0.664 63.393 63.100 -0.618 0.000 0.770 57 P CB 0.007 31.188 31.700 -0.864 0.000 0.837 58 F N -0.513 119.400 119.950 -0.063 0.000 2.693 58 F HA 0.320 4.847 4.527 0.000 0.000 0.303 58 F C 1.083 176.861 175.800 -0.037 0.000 1.097 58 F CA -0.443 57.528 58.000 -0.049 0.000 1.330 58 F CB -0.503 38.469 39.000 -0.047 0.000 1.067 58 F HN -0.077 nan 8.300 nan 0.000 0.565 59 Q N 1.362 121.193 119.800 0.051 0.000 2.333 59 Q HA 0.292 4.632 4.340 0.000 0.000 0.268 59 Q C -1.522 174.480 176.000 0.003 0.000 1.007 59 Q CA -0.381 55.439 55.803 0.029 0.000 0.810 59 Q CB 1.294 30.036 28.738 0.007 0.000 1.264 59 Q HN 0.053 nan 8.270 nan 0.000 0.452 60 D N 3.071 123.484 120.400 0.022 0.000 2.464 60 D HA 0.248 4.888 4.640 0.000 0.000 0.243 60 D C -0.404 175.914 176.300 0.031 0.000 1.104 60 D CA -0.279 53.736 54.000 0.025 0.000 0.883 60 D CB 0.620 41.444 40.800 0.041 0.000 1.050 60 D HN 0.566 nan 8.370 nan 0.000 0.524 61 N N 2.893 121.607 118.700 0.022 0.000 2.461 61 N HA -0.079 4.661 4.740 0.000 0.000 0.188 61 N C 0.916 176.449 175.510 0.039 0.000 1.134 61 N CA 0.082 53.147 53.050 0.025 0.000 0.878 61 N CB 0.298 38.791 38.487 0.011 0.000 0.972 61 N HN 0.519 nan 8.380 nan 0.000 0.456 62 N N 0.588 119.322 118.700 0.057 0.000 2.508 62 N HA -0.100 4.640 4.740 0.000 0.000 0.186 62 N C 0.781 176.365 175.510 0.122 0.000 1.034 62 N CA 1.619 54.715 53.050 0.077 0.000 0.885 62 N CB 0.481 39.016 38.487 0.079 0.000 1.135 62 N HN 0.127 nan 8.380 nan 0.000 0.435 63 S N -1.691 114.093 115.700 0.140 0.000 1.613 63 S HA -0.185 4.286 4.470 0.000 0.000 0.248 63 S C 1.197 175.928 174.600 0.218 0.000 0.964 63 S CA 0.771 59.069 58.200 0.163 0.000 1.207 63 S CB -2.269 61.054 63.200 0.205 0.000 1.440 63 S HN 0.585 nan 8.310 nan 0.000 0.529 64 H N 1.965 121.133 119.070 0.163 0.000 2.321 64 H HA 0.046 4.602 4.556 0.000 0.000 0.300 64 H C 2.247 177.653 175.328 0.130 0.000 1.087 64 H CA 2.433 58.593 56.048 0.186 0.000 1.319 64 H CB -0.898 28.934 29.762 0.117 0.000 1.379 64 H HN 0.656 nan 8.280 nan 0.000 0.501 65 G N -0.625 108.296 108.800 0.202 0.000 2.432 65 G HA2 -0.219 3.742 3.960 0.000 0.000 0.219 65 G HA3 -0.219 3.742 3.960 0.000 0.000 0.219 65 G C 1.754 176.663 174.900 0.015 0.000 1.135 65 G CA 1.137 46.297 45.100 0.101 0.000 0.767 65 G HN 0.416 nan 8.290 nan 0.000 0.550 66 T N -0.448 114.116 114.554 0.016 0.000 2.821 66 T HA -0.079 4.272 4.350 0.000 0.000 0.267 66 T C 2.014 176.647 174.700 -0.112 0.000 1.046 66 T CA 1.089 63.163 62.100 -0.044 0.000 1.139 66 T CB -0.312 68.539 68.868 -0.028 0.000 0.871 66 T HN 0.383 nan 8.240 nan 0.000 0.454 67 H N 0.799 119.752 119.070 -0.194 0.000 2.326 67 H HA -0.008 4.548 4.556 0.000 0.000 0.301 67 H C 2.268 177.465 175.328 -0.218 0.000 1.081 67 H CA 1.353 57.238 56.048 -0.271 0.000 1.334 67 H CB -0.354 29.167 29.762 -0.401 0.000 1.385 67 H HN 0.138 nan 8.280 nan 0.000 0.504 68 V N 1.473 121.347 119.914 -0.067 0.000 2.332 68 V HA -0.297 3.824 4.120 0.000 0.000 0.248 68 V C 3.066 179.097 176.094 -0.105 0.000 1.055 68 V CA 1.715 63.962 62.300 -0.088 0.000 1.038 68 V CB -1.260 30.496 31.823 -0.112 0.000 0.651 68 V HN 0.571 nan 8.190 nan 0.000 0.450 69 A N 0.499 123.261 122.820 -0.096 0.000 1.908 69 A HA -0.133 4.187 4.320 0.000 0.000 0.218 69 A C 2.431 179.930 177.584 -0.142 0.000 1.181 69 A CA 2.043 54.026 52.037 -0.089 0.000 0.627 69 A CB -1.268 17.691 19.000 -0.068 0.000 0.818 69 A HN 0.551 nan 8.150 nan 0.000 0.445 70 G N -1.439 107.232 108.800 -0.216 0.000 2.432 70 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 70 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 70 G C 1.524 176.284 174.900 -0.233 0.000 1.135 70 G CA 1.609 46.560 45.100 -0.247 0.000 0.767 70 G HN 0.442 nan 8.290 nan 0.000 0.550 71 T N 0.741 115.134 114.554 -0.268 0.000 2.777 71 T HA -0.074 4.276 4.350 0.000 0.000 0.266 71 T C 2.599 177.160 174.700 -0.232 0.000 1.040 71 T CA 1.102 63.022 62.100 -0.301 0.000 1.141 71 T CB -0.164 68.487 68.868 -0.362 0.000 0.868 71 T HN 0.079 nan 8.240 nan 0.000 0.444 72 V N 1.005 120.826 119.914 -0.156 0.000 2.295 72 V HA -0.007 4.113 4.120 0.000 0.000 0.246 72 V C 1.932 177.987 176.094 -0.066 0.000 1.049 72 V CA 1.758 64.006 62.300 -0.086 0.000 1.024 72 V CB -0.572 31.228 31.823 -0.038 0.000 0.648 72 V HN 0.570 nan 8.190 nan 0.000 0.447 73 A N -1.489 121.283 122.820 -0.080 0.000 2.515 73 A HA 0.695 5.015 4.320 0.000 0.000 0.253 73 A C 0.478 178.013 177.584 -0.080 0.000 0.863 73 A CA 0.297 52.298 52.037 -0.061 0.000 1.124 73 A CB -0.322 18.655 19.000 -0.038 0.000 1.214 73 A HN 0.540 nan 8.150 nan 0.000 0.470 74 A N 0.516 123.275 122.820 -0.102 0.000 2.531 74 A HA 0.471 4.792 4.320 0.000 0.000 0.236 74 A C 0.453 177.995 177.584 -0.071 0.000 1.062 74 A CA 0.281 52.261 52.037 -0.096 0.000 0.760 74 A CB -0.147 18.794 19.000 -0.098 0.000 0.995 74 A HN 0.658 nan 8.150 nan 0.000 0.501 75 L N 1.534 122.725 121.223 -0.054 0.000 2.467 75 L HA 0.066 4.406 4.340 0.000 0.000 0.270 75 L C 0.817 177.652 176.870 -0.060 0.000 1.205 75 L CA -0.329 54.479 54.840 -0.054 0.000 0.828 75 L CB 0.234 42.273 42.059 -0.032 0.000 1.101 75 L HN 0.825 nan 8.230 nan 0.000 0.479 76 N N 2.440 121.092 118.700 -0.081 0.000 2.437 76 N HA 0.206 4.946 4.740 0.000 0.000 0.243 76 N C -0.931 174.541 175.510 -0.062 0.000 1.041 76 N CA -0.222 52.774 53.050 -0.090 0.000 0.940 76 N CB 0.022 38.425 38.487 -0.139 0.000 1.133 76 N HN 0.725 nan 8.380 nan 0.000 0.506 77 N N -0.299 118.373 118.700 -0.046 0.000 3.575 77 N HA 0.175 4.915 4.740 0.000 0.000 0.343 77 N C -0.738 174.755 175.510 -0.029 0.000 1.574 77 N CA -0.481 52.550 53.050 -0.033 0.000 0.832 77 N CB -0.209 38.266 38.487 -0.020 0.000 2.151 77 N HN 0.087 nan 8.380 nan 0.000 0.552 78 S N -1.194 114.493 115.700 -0.021 0.000 2.583 78 S HA 0.453 4.923 4.470 0.000 0.000 0.239 78 S C 0.424 175.009 174.600 -0.024 0.000 0.966 78 S CA -0.620 57.566 58.200 -0.023 0.000 0.973 78 S CB -1.474 61.714 63.200 -0.019 0.000 0.794 78 S HN 0.618 nan 8.310 nan 0.000 0.463 79 I N -4.081 116.478 120.570 -0.019 0.000 2.934 79 I HA 0.889 5.059 4.170 0.000 0.000 0.306 79 I C 0.732 176.809 176.117 -0.066 0.000 1.110 79 I CA -0.523 60.764 61.300 -0.021 0.000 1.019 79 I CB 1.293 39.320 38.000 0.045 0.000 1.227 79 I HN 0.279 nan 8.210 nan 0.000 0.434 80 G N 2.644 111.322 108.800 -0.203 0.000 2.574 80 G HA2 -0.157 3.803 3.960 0.000 0.000 0.286 80 G HA3 -0.157 3.803 3.960 0.000 0.000 0.286 80 G C -0.011 174.654 174.900 -0.391 0.000 1.212 80 G CA 0.706 45.478 45.100 -0.547 0.000 0.979 80 G HN 1.781 nan 8.290 nan 0.000 0.557 81 V N -1.941 117.838 119.914 -0.225 0.000 3.177 81 V HA 0.896 5.016 4.120 0.000 0.000 0.319 81 V C 0.158 176.211 176.094 -0.069 0.000 1.125 81 V CA -0.410 61.812 62.300 -0.131 0.000 1.029 81 V CB 1.694 33.460 31.823 -0.094 0.000 1.119 81 V HN 1.643 nan 8.190 nan 0.000 0.452 82 L N 1.681 122.870 121.223 -0.056 0.000 2.329 82 L HA 0.922 5.262 4.340 0.000 0.000 0.279 82 L C 0.453 177.300 176.870 -0.039 0.000 1.014 82 L CA 0.298 55.114 54.840 -0.040 0.000 0.814 82 L CB 1.116 43.170 42.059 -0.008 0.000 1.257 82 L HN 1.086 nan 8.230 nan 0.000 0.424 83 G N 2.972 111.742 108.800 -0.050 0.000 2.562 83 G HA2 0.418 4.378 3.960 0.000 0.000 0.275 83 G HA3 0.418 4.378 3.960 0.000 0.000 0.275 83 G C 0.714 175.627 174.900 0.022 0.000 1.196 83 G CA -0.246 44.821 45.100 -0.056 0.000 0.908 83 G HN 0.598 nan 8.290 nan 0.000 0.524 84 V N 0.846 120.759 119.914 -0.001 0.000 2.343 84 V HA -0.007 4.113 4.120 0.000 0.000 0.247 84 V C 1.981 178.188 176.094 0.188 0.000 1.051 84 V CA 2.297 64.644 62.300 0.080 0.000 1.036 84 V CB -0.496 31.332 31.823 0.008 0.000 0.654 84 V HN 0.849 nan 8.190 nan 0.000 0.451 85 A N 0.135 123.004 122.820 0.082 0.000 3.105 85 A HA 0.533 4.854 4.320 0.000 0.000 0.336 85 A C -1.501 176.080 177.584 -0.004 0.000 1.042 85 A CA -0.929 51.150 52.037 0.069 0.000 0.851 85 A CB 0.420 19.456 19.000 0.059 0.000 1.068 85 A HN 0.321 nan 8.150 nan 0.000 0.477 86 P HA -0.046 nan 4.420 nan 0.000 0.230 86 P C 0.887 178.142 177.300 -0.075 0.000 1.158 86 P CA 1.059 64.103 63.100 -0.094 0.000 0.769 86 P CB 0.377 31.976 31.700 -0.168 0.000 0.807 87 S N -0.807 114.858 115.700 -0.058 0.000 2.556 87 S HA 0.325 4.796 4.470 0.000 0.000 0.216 87 S C 1.099 175.694 174.600 -0.008 0.000 0.970 87 S CA -0.336 57.843 58.200 -0.037 0.000 0.912 87 S CB -0.227 62.954 63.200 -0.033 0.000 0.790 87 S HN 0.204 nan 8.310 nan 0.000 0.504 88 A N 1.703 124.526 122.820 0.004 0.000 2.466 88 A HA 0.382 4.703 4.320 0.000 0.000 0.238 88 A C 0.426 178.027 177.584 0.028 0.000 1.074 88 A CA -0.045 52.012 52.037 0.034 0.000 0.774 88 A CB 0.141 19.169 19.000 0.046 0.000 1.015 88 A HN 0.257 nan 8.150 nan 0.000 0.498 89 S N 0.845 116.591 115.700 0.076 0.000 2.422 89 S HA 0.345 4.815 4.470 0.000 0.000 0.283 89 S C -0.346 174.298 174.600 0.073 0.000 1.163 89 S CA -0.218 58.020 58.200 0.063 0.000 1.054 89 S CB 0.012 63.339 63.200 0.210 0.000 0.967 89 S HN 0.576 nan 8.310 nan 0.000 0.499 90 L N 5.509 126.660 121.223 -0.121 0.000 2.275 90 L HA 0.523 4.863 4.340 0.000 0.000 0.288 90 L C -1.557 175.172 176.870 -0.234 0.000 1.046 90 L CA -0.307 54.501 54.840 -0.054 0.000 0.805 90 L CB 0.228 42.253 42.059 -0.057 0.000 1.193 90 L HN 0.511 nan 8.230 nan 0.000 0.426 91 Y N 3.958 124.331 120.300 0.122 0.000 2.341 91 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 91 Y C 0.389 176.340 175.900 0.084 0.000 0.965 91 Y CA -0.822 57.374 58.100 0.160 0.000 1.108 91 Y CB 1.787 40.410 38.460 0.272 0.000 1.180 91 Y HN 0.717 nan 8.280 nan 0.000 0.458 92 A N 3.648 126.562 122.820 0.157 0.000 2.343 92 A HA 0.555 4.876 4.320 0.000 0.000 0.305 92 A C -0.777 176.708 177.584 -0.165 0.000 1.308 92 A CA -0.450 51.599 52.037 0.020 0.000 0.949 92 A CB -0.375 18.647 19.000 0.036 0.000 1.148 92 A HN 0.548 nan 8.150 nan 0.000 0.545 93 V N 4.684 124.516 119.914 -0.138 0.000 2.275 93 V HA 0.198 4.318 4.120 0.000 0.000 0.272 93 V C 0.420 176.414 176.094 -0.168 0.000 1.028 93 V CA -0.525 61.621 62.300 -0.255 0.000 0.810 93 V CB 0.780 32.523 31.823 -0.134 0.000 1.043 93 V HN 0.863 nan 8.190 nan 0.000 0.453 94 K N 3.719 123.981 120.400 -0.230 0.000 2.285 94 K HA 0.371 4.691 4.320 0.000 0.000 0.286 94 K C 0.548 177.079 176.600 -0.115 0.000 1.072 94 K CA -0.130 56.065 56.287 -0.153 0.000 0.913 94 K CB 1.299 33.678 32.500 -0.203 0.000 1.067 94 K HN 0.574 nan 8.250 nan 0.000 0.479 95 V N 2.601 122.506 119.914 -0.015 0.000 3.398 95 V HA 0.309 4.429 4.120 0.000 0.000 0.298 95 V C -0.218 176.004 176.094 0.213 0.000 1.496 95 V CA -0.397 61.956 62.300 0.090 0.000 1.044 95 V CB -0.085 31.809 31.823 0.119 0.000 0.880 95 V HN 0.496 nan 8.190 nan 0.000 0.443 96 L N 1.698 122.995 121.223 0.124 0.000 2.346 96 L HA 0.892 5.232 4.340 0.000 0.000 0.276 96 L C 0.866 177.799 176.870 0.105 0.000 1.006 96 L CA -0.330 54.600 54.840 0.149 0.000 0.817 96 L CB 1.597 43.693 42.059 0.062 0.000 1.272 96 L HN 0.229 nan 8.230 nan 0.000 0.421 97 G N 0.544 109.438 108.800 0.156 0.000 2.588 97 G HA2 0.391 4.352 3.960 0.000 0.000 0.281 97 G HA3 0.391 4.352 3.960 0.000 0.000 0.281 97 G C 0.997 175.928 174.900 0.051 0.000 1.236 97 G CA 0.138 45.286 45.100 0.081 0.000 0.969 97 G HN 0.818 nan 8.290 nan 0.000 0.504 98 A N -0.009 122.829 122.820 0.031 0.000 1.997 98 A HA -0.183 4.137 4.320 0.000 0.000 0.221 98 A C 1.893 179.492 177.584 0.025 0.000 1.172 98 A CA 2.514 54.567 52.037 0.026 0.000 0.645 98 A CB -0.539 18.472 19.000 0.019 0.000 0.813 98 A HN 0.691 nan 8.150 nan 0.000 0.454 99 D N -2.382 118.036 120.400 0.030 0.000 2.349 99 D HA 0.284 4.924 4.640 0.000 0.000 0.224 99 D C 1.143 177.441 176.300 -0.004 0.000 1.029 99 D CA 0.973 54.981 54.000 0.015 0.000 0.879 99 D CB -0.664 40.148 40.800 0.020 0.000 0.906 99 D HN 0.923 nan 8.370 nan 0.000 0.528 100 G N -0.799 107.999 108.800 -0.003 0.000 2.157 100 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 100 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 100 G C 0.166 175.038 174.900 -0.046 0.000 0.979 100 G CA 0.339 45.409 45.100 -0.050 0.000 0.650 100 G HN 0.781 nan 8.290 nan 0.000 0.529 101 S N -0.761 114.943 115.700 0.006 0.000 2.536 101 S HA 0.883 5.353 4.470 0.000 0.000 0.298 101 S C 0.039 174.670 174.600 0.051 0.000 1.083 101 S CA 0.683 58.880 58.200 -0.005 0.000 0.995 101 S CB 2.010 65.197 63.200 -0.022 0.000 1.058 101 S HN 1.774 nan 8.310 nan 0.000 0.488 102 G N 2.123 110.902 108.800 -0.035 0.000 2.659 102 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 102 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 102 G C -1.488 173.146 174.900 -0.444 0.000 1.369 102 G CA -0.613 44.431 45.100 -0.092 0.000 0.937 102 G HN 0.614 nan 8.290 nan 0.000 0.485 103 Q N 0.123 119.233 119.800 -1.150 0.000 2.373 103 Q HA 0.134 4.474 4.340 0.000 0.000 0.255 103 Q C 0.707 176.500 176.000 -0.346 0.000 0.980 103 Q CA -0.305 54.984 55.803 -0.857 0.000 0.882 103 Q CB 0.902 28.818 28.738 -1.370 0.000 1.249 103 Q HN 0.633 nan 8.270 nan 0.000 0.438 104 Y N 0.887 121.021 120.300 -0.277 0.000 2.151 104 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 104 Y C 2.488 178.358 175.900 -0.049 0.000 1.166 104 Y CA 1.962 59.993 58.100 -0.115 0.000 1.163 104 Y CB -0.604 37.808 38.460 -0.080 0.000 0.974 104 Y HN 0.702 nan 8.280 nan 0.000 0.511 105 S N -1.280 114.475 115.700 0.091 0.000 2.400 105 S HA -0.206 4.264 4.470 0.000 0.000 0.232 105 S C 1.741 176.506 174.600 0.275 0.000 1.025 105 S CA 1.210 59.501 58.200 0.153 0.000 0.993 105 S CB -0.889 62.402 63.200 0.153 0.000 0.808 105 S HN 0.474 nan 8.310 nan 0.000 0.478 106 W N 1.332 122.658 121.300 0.043 0.000 2.379 106 W HA 0.216 4.876 4.660 0.000 0.000 0.307 106 W C 2.073 178.595 176.519 0.005 0.000 1.200 106 W CA -0.809 56.544 57.345 0.014 0.000 1.297 106 W CB -1.462 27.997 29.460 -0.001 0.000 1.140 106 W HN 0.290 nan 8.180 nan 0.000 0.507 107 I N 0.284 120.977 120.570 0.206 0.000 2.179 107 I HA -0.279 3.891 4.170 0.000 0.000 0.242 107 I C 2.373 178.551 176.117 0.101 0.000 1.088 107 I CA 1.420 62.779 61.300 0.097 0.000 1.357 107 I CB -1.146 36.840 38.000 -0.023 0.000 1.051 107 I HN -0.156 nan 8.210 nan 0.000 0.409 108 I N 0.375 121.009 120.570 0.107 0.000 2.208 108 I HA -0.327 3.843 4.170 0.000 0.000 0.245 108 I C 2.122 178.310 176.117 0.119 0.000 1.097 108 I CA 1.252 62.615 61.300 0.105 0.000 1.363 108 I CB -0.555 37.509 38.000 0.106 0.000 1.051 108 I HN 0.287 nan 8.210 nan 0.000 0.413 109 N N 1.089 119.875 118.700 0.143 0.000 2.149 109 N HA -0.134 4.606 4.740 0.000 0.000 0.188 109 N C 1.872 177.477 175.510 0.159 0.000 1.019 109 N CA 1.599 54.734 53.050 0.141 0.000 0.857 109 N CB -0.704 37.865 38.487 0.136 0.000 0.997 109 N HN 0.460 nan 8.380 nan 0.000 0.426 110 G N 0.922 109.804 108.800 0.138 0.000 2.402 110 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 110 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 110 G C 1.677 176.697 174.900 0.199 0.000 1.162 110 G CA 0.276 45.460 45.100 0.140 0.000 0.777 110 G HN 0.256 nan 8.290 nan 0.000 0.539 111 I N 0.683 121.340 120.570 0.146 0.000 2.179 111 I HA -0.149 4.022 4.170 0.000 0.000 0.242 111 I C 2.751 178.944 176.117 0.126 0.000 1.088 111 I CA 1.086 62.462 61.300 0.127 0.000 1.357 111 I CB -0.146 37.907 38.000 0.089 0.000 1.051 111 I HN 0.118 nan 8.210 nan 0.000 0.409 112 E N -0.039 120.235 120.200 0.122 0.000 2.085 112 E HA -0.289 4.061 4.350 0.000 0.000 0.194 112 E C 1.842 178.507 176.600 0.109 0.000 0.994 112 E CA 1.581 58.038 56.400 0.095 0.000 0.801 112 E CB -0.436 29.317 29.700 0.087 0.000 0.743 112 E HN 0.635 nan 8.360 nan 0.000 0.453 113 W N 1.666 122.967 121.300 0.002 0.000 2.338 113 W HA -0.215 4.445 4.660 0.000 0.000 0.304 113 W C 2.468 178.971 176.519 -0.027 0.000 1.212 113 W CA 2.500 59.840 57.345 -0.008 0.000 1.264 113 W CB -0.260 29.198 29.460 -0.004 0.000 1.142 113 W HN 0.064 nan 8.180 nan 0.000 0.512 114 A N 0.309 123.304 122.820 0.291 0.000 1.902 114 A HA -0.192 4.128 4.320 0.000 0.000 0.217 114 A C 1.966 179.481 177.584 -0.115 0.000 1.181 114 A CA 2.006 54.113 52.037 0.117 0.000 0.623 114 A CB -1.021 18.100 19.000 0.201 0.000 0.818 114 A HN 0.406 nan 8.150 nan 0.000 0.443 115 I N -0.226 120.305 120.570 -0.065 0.000 2.179 115 I HA -0.282 3.889 4.170 0.000 0.000 0.242 115 I C 2.902 178.918 176.117 -0.169 0.000 1.088 115 I CA 1.186 62.432 61.300 -0.089 0.000 1.357 115 I CB -0.317 37.658 38.000 -0.041 0.000 1.051 115 I HN 0.343 nan 8.210 nan 0.000 0.409 116 A N 0.187 122.872 122.820 -0.226 0.000 2.067 116 A HA -0.115 4.205 4.320 0.000 0.000 0.219 116 A C 1.761 179.112 177.584 -0.388 0.000 1.158 116 A CA 1.347 53.222 52.037 -0.269 0.000 0.661 116 A CB -0.467 18.375 19.000 -0.263 0.000 0.801 116 A HN 0.465 nan 8.150 nan 0.000 0.452 117 N N 0.518 118.863 118.700 -0.591 0.000 2.251 117 N HA 0.010 4.750 4.740 0.000 0.000 0.217 117 N C -0.694 174.548 175.510 -0.447 0.000 1.124 117 N CA -0.005 52.644 53.050 -0.668 0.000 0.843 117 N CB 0.117 37.809 38.487 -1.324 0.000 1.024 117 N HN 0.369 nan 8.380 nan 0.000 0.501 118 N N 0.899 119.419 118.700 -0.299 0.000 2.740 118 N HA -0.149 4.591 4.740 0.000 0.000 0.248 118 N C -0.404 174.999 175.510 -0.179 0.000 1.062 118 N CA 0.697 53.634 53.050 -0.189 0.000 0.704 118 N CB -1.019 37.381 38.487 -0.144 0.000 0.968 118 N HN 0.314 nan 8.380 nan 0.000 0.547 119 M N 0.561 120.046 119.600 -0.191 0.000 2.245 119 M HA 0.052 4.532 4.480 0.000 0.000 0.344 119 M C 1.528 177.803 176.300 -0.042 0.000 1.170 119 M CA 0.484 55.709 55.300 -0.124 0.000 1.135 119 M CB 0.312 32.874 32.600 -0.064 0.000 1.574 119 M HN 0.019 nan 8.290 nan 0.000 0.452 120 D N 1.293 121.692 120.400 -0.003 0.000 2.271 120 D HA 0.097 4.737 4.640 0.000 0.000 0.206 120 D C 0.069 176.396 176.300 0.044 0.000 0.967 120 D CA 0.927 54.942 54.000 0.025 0.000 0.867 120 D CB 0.707 41.531 40.800 0.041 0.000 0.960 120 D HN 0.293 nan 8.370 nan 0.000 0.509 121 V N 1.281 121.228 119.914 0.056 0.000 2.808 121 V HA 0.383 4.503 4.120 0.000 0.000 0.308 121 V C -0.466 175.676 176.094 0.080 0.000 1.099 121 V CA -0.764 61.577 62.300 0.069 0.000 0.920 121 V CB 3.012 34.880 31.823 0.076 0.000 1.014 121 V HN -0.133 nan 8.190 nan 0.000 0.425 122 I N 3.158 123.775 120.570 0.079 0.000 2.433 122 I HA 0.459 4.629 4.170 0.000 0.000 0.292 122 I C -0.454 175.714 176.117 0.085 0.000 1.001 122 I CA -0.438 60.916 61.300 0.090 0.000 1.119 122 I CB 2.038 40.090 38.000 0.087 0.000 1.289 122 I HN 0.709 nan 8.210 nan 0.000 0.438 123 N N 6.551 125.304 118.700 0.088 0.000 2.372 123 N HA 0.558 5.298 4.740 0.000 0.000 0.291 123 N C -1.254 174.308 175.510 0.086 0.000 1.024 123 N CA -0.460 52.639 53.050 0.081 0.000 0.873 123 N CB 1.279 39.810 38.487 0.073 0.000 1.206 123 N HN 0.497 nan 8.380 nan 0.000 0.486 124 M N 2.398 122.049 119.600 0.084 0.000 1.987 124 M HA 0.213 4.693 4.480 0.000 0.000 0.298 124 M C -0.563 175.794 176.300 0.094 0.000 0.892 124 M CA -0.396 54.955 55.300 0.086 0.000 0.885 124 M CB 1.352 33.995 32.600 0.073 0.000 1.469 124 M HN 0.443 nan 8.290 nan 0.000 0.389 125 S N 4.366 120.146 115.700 0.134 0.000 3.983 125 S HA 0.401 4.871 4.470 0.000 0.000 0.194 125 S C -0.555 174.146 174.600 0.169 0.000 1.464 125 S CA -0.409 57.898 58.200 0.179 0.000 1.021 125 S CB -0.916 62.429 63.200 0.243 0.000 1.424 125 S HN 0.521 nan 8.310 nan 0.000 0.473 126 L N -2.154 119.114 121.223 0.075 0.000 2.720 126 L HA 1.081 5.421 4.340 0.000 0.000 0.261 126 L C -0.360 176.504 176.870 -0.009 0.000 1.046 126 L CA -0.851 53.995 54.840 0.009 0.000 0.886 126 L CB 0.866 42.922 42.059 -0.005 0.000 1.493 126 L HN 0.140 nan 8.230 nan 0.000 0.407 127 G N -1.903 106.874 108.800 -0.039 0.000 2.466 127 G HA2 0.736 4.696 3.960 0.000 0.000 0.291 127 G HA3 0.736 4.696 3.960 0.000 0.000 0.291 127 G C -1.401 173.485 174.900 -0.024 0.000 1.460 127 G CA -0.018 45.066 45.100 -0.027 0.000 0.791 127 G HN 1.272 nan 8.290 nan 0.000 0.505 128 G N -1.070 107.749 108.800 0.031 0.000 2.684 128 G HA2 0.746 4.706 3.960 0.000 0.000 0.290 128 G HA3 0.746 4.706 3.960 0.000 0.000 0.290 128 G C -2.190 172.812 174.900 0.170 0.000 1.425 128 G CA -0.698 44.453 45.100 0.085 0.000 0.822 128 G HN 0.448 nan 8.290 nan 0.000 0.482 129 P HA 0.129 nan 4.420 nan 0.000 0.231 129 P C 0.416 177.867 177.300 0.252 0.000 1.168 129 P CA 0.386 63.591 63.100 0.174 0.000 0.779 129 P CB 0.481 32.235 31.700 0.090 0.000 0.844 130 S N -0.714 115.077 115.700 0.151 0.000 2.536 130 S HA 0.666 5.137 4.470 0.000 0.000 0.298 130 S C 0.469 174.810 174.600 -0.431 0.000 1.083 130 S CA -0.643 57.492 58.200 -0.107 0.000 0.995 130 S CB 2.023 65.159 63.200 -0.106 0.000 1.058 130 S HN 0.113 nan 8.310 nan 0.000 0.488 131 G N 0.848 109.015 108.800 -1.055 0.000 2.537 131 G HA2 0.674 4.635 3.960 0.000 0.000 0.297 131 G HA3 0.674 4.635 3.960 0.000 0.000 0.297 131 G C -0.495 174.302 174.900 -0.172 0.000 1.310 131 G CA -0.522 44.130 45.100 -0.748 0.000 1.027 131 G HN 1.013 nan 8.290 nan 0.000 0.505 132 S N -2.600 113.144 115.700 0.073 0.000 2.579 132 S HA 0.602 5.072 4.470 0.000 0.000 0.272 132 S C 0.938 175.568 174.600 0.050 0.000 1.141 132 S CA 0.348 58.551 58.200 0.004 0.000 0.843 132 S CB 1.464 64.637 63.200 -0.045 0.000 1.122 132 S HN 1.475 nan 8.310 nan 0.000 0.468 133 A N 1.865 124.684 122.820 -0.002 0.000 1.908 133 A HA 0.173 4.493 4.320 0.000 0.000 0.218 133 A C 2.298 179.868 177.584 -0.024 0.000 1.181 133 A CA 2.169 54.196 52.037 -0.017 0.000 0.627 133 A CB -1.585 17.403 19.000 -0.020 0.000 0.818 133 A HN 1.615 nan 8.150 nan 0.000 0.445 134 A N -0.860 121.963 122.820 0.005 0.000 1.930 134 A HA 0.039 4.359 4.320 0.000 0.000 0.217 134 A C 2.117 179.720 177.584 0.031 0.000 1.175 134 A CA 1.639 53.687 52.037 0.018 0.000 0.627 134 A CB -0.508 18.515 19.000 0.038 0.000 0.815 134 A HN 0.640 nan 8.150 nan 0.000 0.443 135 L N -0.054 121.221 121.223 0.086 0.000 2.027 135 L HA -0.069 4.271 4.340 0.000 0.000 0.206 135 L C 2.277 179.104 176.870 -0.072 0.000 1.074 135 L CA 2.543 57.449 54.840 0.109 0.000 0.745 135 L CB -0.556 41.678 42.059 0.290 0.000 0.898 135 L HN 0.426 nan 8.230 nan 0.000 0.433 136 K N -0.664 119.553 120.400 -0.306 0.000 2.063 136 K HA -0.191 4.129 4.320 0.000 0.000 0.208 136 K C 1.964 178.361 176.600 -0.339 0.000 1.048 136 K CA 1.416 57.239 56.287 -0.773 0.000 0.928 136 K CB -0.244 31.757 32.500 -0.831 0.000 0.713 136 K HN 0.460 nan 8.250 nan 0.000 0.442 137 A N 0.861 123.578 122.820 -0.173 0.000 1.933 137 A HA -0.095 4.225 4.320 0.000 0.000 0.218 137 A C 2.276 179.822 177.584 -0.064 0.000 1.175 137 A CA 1.807 53.787 52.037 -0.096 0.000 0.628 137 A CB -0.683 18.285 19.000 -0.052 0.000 0.814 137 A HN 0.487 nan 8.150 nan 0.000 0.444 138 A N 0.000 122.794 122.820 -0.043 0.000 1.873 138 A HA 0.009 4.329 4.320 0.000 0.000 0.215 138 A C 2.358 179.937 177.584 -0.008 0.000 1.186 138 A CA 2.235 54.268 52.037 -0.006 0.000 0.616 138 A CB -1.293 17.723 19.000 0.027 0.000 0.823 138 A HN 1.131 nan 8.150 nan 0.000 0.442 139 V N -1.492 118.407 119.914 -0.025 0.000 2.358 139 V HA -0.210 3.910 4.120 0.000 0.000 0.246 139 V C 1.772 177.855 176.094 -0.018 0.000 1.047 139 V CA 2.460 64.759 62.300 -0.001 0.000 1.035 139 V CB -1.090 30.759 31.823 0.042 0.000 0.658 139 V HN 0.383 nan 8.190 nan 0.000 0.452 140 D N 0.714 121.076 120.400 -0.063 0.000 2.144 140 D HA -0.163 4.477 4.640 0.000 0.000 0.199 140 D C 2.119 178.404 176.300 -0.024 0.000 0.984 140 D CA 2.052 56.024 54.000 -0.046 0.000 0.834 140 D CB -0.290 40.468 40.800 -0.071 0.000 0.955 140 D HN 0.638 nan 8.370 nan 0.000 0.465 141 K N 0.621 121.007 120.400 -0.024 0.000 2.097 141 K HA -0.059 4.261 4.320 0.000 0.000 0.205 141 K C 1.992 178.589 176.600 -0.006 0.000 1.050 141 K CA 1.152 57.431 56.287 -0.014 0.000 0.938 141 K CB -0.008 32.485 32.500 -0.011 0.000 0.718 141 K HN 0.022 nan 8.250 nan 0.000 0.442 142 A N 0.807 123.628 122.820 0.002 0.000 1.877 142 A HA -0.108 4.212 4.320 0.000 0.000 0.216 142 A C 2.233 179.822 177.584 0.009 0.000 1.186 142 A CA 1.675 53.717 52.037 0.009 0.000 0.620 142 A CB -0.658 18.357 19.000 0.025 0.000 0.822 142 A HN 0.176 nan 8.150 nan 0.000 0.443 143 V N -0.171 119.750 119.914 0.012 0.000 2.358 143 V HA -0.222 3.899 4.120 0.000 0.000 0.246 143 V C 3.027 179.125 176.094 0.007 0.000 1.047 143 V CA 1.836 64.144 62.300 0.014 0.000 1.035 143 V CB -1.191 30.642 31.823 0.017 0.000 0.658 143 V HN 0.610 nan 8.190 nan 0.000 0.452 144 A N -0.440 122.380 122.820 0.000 0.000 2.019 144 A HA -0.173 4.147 4.320 0.000 0.000 0.219 144 A C 2.309 179.892 177.584 -0.003 0.000 1.164 144 A CA 2.039 54.075 52.037 -0.002 0.000 0.644 144 A CB -0.473 18.524 19.000 -0.007 0.000 0.805 144 A HN 0.523 nan 8.150 nan 0.000 0.449 145 S N -1.774 113.924 115.700 -0.004 0.000 2.603 145 S HA 0.359 4.830 4.470 0.000 0.000 0.220 145 S C 1.348 175.946 174.600 -0.004 0.000 0.967 145 S CA 0.802 58.997 58.200 -0.008 0.000 0.920 145 S CB 0.153 63.344 63.200 -0.016 0.000 0.773 145 S HN 1.574 nan 8.310 nan 0.000 0.529 146 G N 0.726 109.528 108.800 0.005 0.000 2.179 146 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 146 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 146 G C 0.033 174.945 174.900 0.020 0.000 0.990 146 G CA -0.189 44.919 45.100 0.013 0.000 0.646 146 G HN 0.375 nan 8.290 nan 0.000 0.517 147 V N 1.249 121.173 119.914 0.017 0.000 2.546 147 V HA 0.522 4.642 4.120 0.000 0.000 0.284 147 V C 1.058 177.173 176.094 0.036 0.000 1.050 147 V CA -0.691 61.624 62.300 0.025 0.000 0.981 147 V CB 1.835 33.671 31.823 0.022 0.000 0.990 147 V HN 0.214 nan 8.190 nan 0.000 0.474 148 V N 5.646 125.588 119.914 0.046 0.000 2.455 148 V HA 0.239 4.359 4.120 0.000 0.000 0.273 148 V C 0.061 176.188 176.094 0.055 0.000 1.045 148 V CA -0.147 62.183 62.300 0.051 0.000 0.976 148 V CB 1.370 33.229 31.823 0.060 0.000 0.993 148 V HN 0.618 nan 8.190 nan 0.000 0.475 149 V N 6.357 126.303 119.914 0.054 0.000 2.384 149 V HA 0.530 4.650 4.120 0.000 0.000 0.287 149 V C -0.195 175.937 176.094 0.063 0.000 1.020 149 V CA -0.474 61.863 62.300 0.062 0.000 0.850 149 V CB 1.835 33.697 31.823 0.064 0.000 0.987 149 V HN 0.601 nan 8.190 nan 0.000 0.436 150 V N 3.521 123.475 119.914 0.066 0.000 2.656 150 V HA 0.961 5.081 4.120 0.000 0.000 0.307 150 V C 0.082 176.216 176.094 0.066 0.000 1.051 150 V CA -0.435 61.903 62.300 0.063 0.000 0.893 150 V CB 1.793 33.655 31.823 0.065 0.000 0.999 150 V HN 1.039 nan 8.190 nan 0.000 0.426 151 A N 2.725 125.580 122.820 0.059 0.000 2.556 151 A HA 0.956 5.276 4.320 0.000 0.000 0.294 151 A C -0.149 177.465 177.584 0.049 0.000 1.091 151 A CA -0.297 51.774 52.037 0.057 0.000 0.704 151 A CB 1.604 20.634 19.000 0.050 0.000 1.300 151 A HN 1.574 nan 8.150 nan 0.000 0.406 152 A N 0.259 123.114 122.820 0.058 0.000 2.498 152 A HA 0.497 4.817 4.320 0.000 0.000 0.239 152 A C 1.333 178.928 177.584 0.018 0.000 1.068 152 A CA 0.463 52.533 52.037 0.056 0.000 0.766 152 A CB -0.084 18.962 19.000 0.077 0.000 1.003 152 A HN 2.160 nan 8.150 nan 0.000 0.497 153 A N 1.921 124.747 122.820 0.009 0.000 2.014 153 A HA 0.474 4.794 4.320 0.000 0.000 0.218 153 A C 1.422 178.981 177.584 -0.042 0.000 1.163 153 A CA 1.512 53.525 52.037 -0.039 0.000 0.652 153 A CB -0.777 18.191 19.000 -0.054 0.000 0.808 153 A HN 2.823 nan 8.150 nan 0.000 0.449 154 G N -1.499 107.305 108.800 0.007 0.000 2.459 154 G HA2 0.055 4.015 3.960 0.000 0.000 0.685 154 G HA3 0.055 4.015 3.960 0.000 0.000 0.685 154 G C -0.905 174.038 174.900 0.071 0.000 1.303 154 G CA -0.301 44.806 45.100 0.013 0.000 0.907 154 G HN 0.175 nan 8.290 nan 0.000 0.632 155 N N 0.429 119.174 118.700 0.076 0.000 2.535 155 N HA 0.212 4.952 4.740 0.000 0.000 0.294 155 N C 0.751 176.337 175.510 0.126 0.000 1.408 155 N CA -0.273 52.877 53.050 0.167 0.000 0.927 155 N CB 1.092 39.594 38.487 0.025 0.000 1.276 155 N HN 0.531 nan 8.380 nan 0.000 0.505 156 E N 0.022 120.267 120.200 0.075 0.000 2.479 156 E HA 0.149 4.499 4.350 0.000 0.000 0.193 156 E C 1.389 178.023 176.600 0.057 0.000 1.049 156 E CA -0.118 56.311 56.400 0.048 0.000 0.870 156 E CB 0.157 29.866 29.700 0.015 0.000 0.944 156 E HN 0.445 nan 8.360 nan 0.000 0.492 157 G N 1.637 110.478 108.800 0.069 0.000 2.564 157 G HA2 -0.331 3.630 3.960 0.000 0.000 0.273 157 G HA3 -0.331 3.630 3.960 0.000 0.000 0.273 157 G C 0.352 175.281 174.900 0.048 0.000 1.242 157 G CA 0.601 45.733 45.100 0.053 0.000 0.951 157 G HN 0.368 nan 8.290 nan 0.000 0.564 158 T N -3.238 111.365 114.554 0.083 0.000 2.943 158 T HA 0.674 5.024 4.350 0.000 0.000 0.284 158 T C 0.214 174.978 174.700 0.108 0.000 1.015 158 T CA 0.597 62.778 62.100 0.135 0.000 1.042 158 T CB 2.009 71.013 68.868 0.225 0.000 1.055 158 T HN 1.915 nan 8.240 nan 0.000 0.500 159 S N 1.046 116.821 115.700 0.126 0.000 2.486 159 S HA 0.553 5.023 4.470 0.000 0.000 0.144 159 S C 0.811 175.472 174.600 0.102 0.000 1.542 159 S CA 0.289 58.544 58.200 0.092 0.000 1.262 159 S CB -0.920 62.319 63.200 0.065 0.000 1.462 159 S HN 1.816 nan 8.310 nan 0.000 0.381 160 G N 2.682 111.544 108.800 0.103 0.000 2.591 160 G HA2 -0.292 3.668 3.960 0.000 0.000 0.298 160 G HA3 -0.292 3.668 3.960 0.000 0.000 0.298 160 G C 0.875 175.811 174.900 0.059 0.000 1.195 160 G CA 0.456 45.598 45.100 0.070 0.000 0.989 160 G HN 1.036 nan 8.290 nan 0.000 0.551 161 S N 0.631 116.333 115.700 0.004 0.000 2.577 161 S HA 0.496 4.967 4.470 0.000 0.000 0.219 161 S C 0.931 175.587 174.600 0.094 0.000 0.962 161 S CA 0.978 59.123 58.200 -0.092 0.000 0.921 161 S CB -0.260 62.865 63.200 -0.125 0.000 0.789 161 S HN 0.734 nan 8.310 nan 0.000 0.497 162 S N 1.446 117.243 115.700 0.163 0.000 2.586 162 S HA 0.312 4.783 4.470 0.000 0.000 0.274 162 S C 0.026 174.740 174.600 0.190 0.000 1.281 162 S CA -0.384 57.906 58.200 0.150 0.000 1.035 162 S CB 1.513 64.762 63.200 0.082 0.000 0.962 162 S HN 0.380 nan 8.310 nan 0.000 0.512 163 S N 1.395 117.145 115.700 0.084 0.000 2.549 163 S HA 0.194 4.665 4.470 0.000 0.000 0.283 163 S C 1.000 175.550 174.600 -0.083 0.000 1.320 163 S CA -0.088 58.065 58.200 -0.079 0.000 1.058 163 S CB 0.182 63.321 63.200 -0.103 0.000 0.882 163 S HN 0.863 nan 8.310 nan 0.000 0.498 164 T N 1.437 115.908 114.554 -0.140 0.000 3.145 164 T HA 0.278 4.628 4.350 0.000 0.000 0.281 164 T C 0.031 174.654 174.700 -0.129 0.000 1.003 164 T CA -0.372 61.671 62.100 -0.095 0.000 0.901 164 T CB -0.271 68.564 68.868 -0.054 0.000 1.112 164 T HN 0.338 nan 8.240 nan 0.000 0.535 165 V N 2.245 122.043 119.914 -0.193 0.000 2.585 165 V HA 0.558 4.678 4.120 0.000 0.000 0.296 165 V C 1.365 177.299 176.094 -0.267 0.000 1.035 165 V CA -0.008 62.162 62.300 -0.216 0.000 1.084 165 V CB 0.605 32.276 31.823 -0.254 0.000 0.953 165 V HN 0.639 nan 8.190 nan 0.000 0.483 166 G N 3.150 111.820 108.800 -0.217 0.000 2.557 166 G HA2 0.520 4.480 3.960 0.000 0.000 0.302 166 G HA3 0.520 4.480 3.960 0.000 0.000 0.302 166 G C -1.294 173.387 174.900 -0.366 0.000 1.311 166 G CA -0.524 44.447 45.100 -0.215 0.000 1.030 166 G HN 0.522 nan 8.290 nan 0.000 0.509 167 Y N -0.210 120.000 120.300 -0.150 0.000 2.387 167 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 167 Y C -1.116 174.716 175.900 -0.114 0.000 1.133 167 Y CA -1.888 56.077 58.100 -0.226 0.000 1.152 167 Y CB 2.475 40.792 38.460 -0.238 0.000 1.215 167 Y HN 0.313 nan 8.280 nan 0.000 0.466 168 P HA 0.036 nan 4.420 nan 0.000 0.255 168 P C 1.229 178.541 177.300 0.020 0.000 1.248 168 P CA 0.715 63.909 63.100 0.156 0.000 0.807 168 P CB 0.250 32.126 31.700 0.293 0.000 1.150 169 G N 1.568 110.328 108.800 -0.067 0.000 2.469 169 G HA2 -0.289 3.672 3.960 0.000 0.000 0.220 169 G HA3 -0.289 3.672 3.960 0.000 0.000 0.220 169 G C 1.655 176.449 174.900 -0.178 0.000 1.136 169 G CA 0.642 45.690 45.100 -0.087 0.000 0.759 169 G HN 0.308 nan 8.290 nan 0.000 0.562 170 K N -0.769 119.375 120.400 -0.426 0.000 2.365 170 K HA 0.010 4.330 4.320 0.000 0.000 0.199 170 K C -0.091 176.327 176.600 -0.302 0.000 1.045 170 K CA -0.224 55.754 56.287 -0.515 0.000 0.962 170 K CB -0.107 31.768 32.500 -1.043 0.000 0.759 170 K HN 0.309 nan 8.250 nan 0.000 0.469 171 Y N 1.131 121.408 120.300 -0.038 0.000 2.526 171 Y HA 0.057 4.607 4.550 0.000 0.000 0.330 171 Y C -1.589 174.321 175.900 0.015 0.000 1.156 171 Y CA -2.391 55.737 58.100 0.047 0.000 1.419 171 Y CB 0.366 38.887 38.460 0.101 0.000 1.250 171 Y HN 0.054 nan 8.280 nan 0.000 0.540 172 P HA -0.209 nan 4.420 nan 0.000 0.217 172 P C 1.380 178.732 177.300 0.087 0.000 1.148 172 P CA 2.264 65.424 63.100 0.099 0.000 0.828 172 P CB 0.187 31.937 31.700 0.084 0.000 0.783 173 S N -2.191 113.572 115.700 0.105 0.000 2.515 173 S HA 0.009 4.479 4.470 0.000 0.000 0.231 173 S C 0.781 175.426 174.600 0.075 0.000 0.987 173 S CA 0.219 58.460 58.200 0.069 0.000 0.936 173 S CB -0.868 62.358 63.200 0.044 0.000 0.766 173 S HN -0.120 nan 8.310 nan 0.000 0.528 174 V N 2.147 122.123 119.914 0.104 0.000 2.472 174 V HA 0.424 4.544 4.120 0.000 0.000 0.290 174 V C -0.038 176.090 176.094 0.057 0.000 1.037 174 V CA -0.953 61.402 62.300 0.091 0.000 0.908 174 V CB 1.471 33.372 31.823 0.131 0.000 0.985 174 V HN 0.377 nan 8.190 nan 0.000 0.454 175 I N 4.262 124.860 120.570 0.047 0.000 2.363 175 I HA 0.363 4.533 4.170 0.000 0.000 0.292 175 I C 0.780 176.912 176.117 0.025 0.000 1.075 175 I CA 0.240 61.559 61.300 0.032 0.000 1.333 175 I CB 0.905 38.927 38.000 0.037 0.000 1.415 175 I HN 0.715 nan 8.210 nan 0.000 0.502 176 A N 7.257 130.078 122.820 0.003 0.000 2.309 176 A HA 0.605 4.925 4.320 0.000 0.000 0.290 176 A C -0.314 177.265 177.584 -0.008 0.000 1.206 176 A CA -0.380 51.647 52.037 -0.016 0.000 0.850 176 A CB 0.465 19.428 19.000 -0.062 0.000 1.118 176 A HN 0.481 nan 8.150 nan 0.000 0.523 177 V N 3.159 123.079 119.914 0.010 0.000 2.384 177 V HA 0.626 4.747 4.120 0.000 0.000 0.287 177 V C 0.970 177.077 176.094 0.021 0.000 1.020 177 V CA -0.081 62.233 62.300 0.024 0.000 0.850 177 V CB 1.295 33.151 31.823 0.054 0.000 0.987 177 V HN 1.096 nan 8.190 nan 0.000 0.436 178 G N 2.832 111.634 108.800 0.002 0.000 2.531 178 G HA2 0.716 4.676 3.960 0.000 0.000 0.313 178 G HA3 0.716 4.676 3.960 0.000 0.000 0.313 178 G C -0.539 174.365 174.900 0.008 0.000 1.238 178 G CA -0.293 44.800 45.100 -0.012 0.000 0.994 178 G HN 1.083 nan 8.290 nan 0.000 0.493 179 A N -0.587 122.223 122.820 -0.018 0.000 2.331 179 A HA 0.706 5.026 4.320 0.000 0.000 0.320 179 A C -0.013 177.527 177.584 -0.074 0.000 1.138 179 A CA -0.457 51.581 52.037 0.001 0.000 0.790 179 A CB 1.245 20.306 19.000 0.103 0.000 1.206 179 A HN 1.773 nan 8.150 nan 0.000 0.470 180 V N 0.260 120.170 119.914 -0.006 0.000 3.096 180 V HA 0.839 4.959 4.120 0.000 0.000 0.319 180 V C -0.234 175.903 176.094 0.071 0.000 1.103 180 V CA -0.691 61.622 62.300 0.022 0.000 1.016 180 V CB 1.629 33.509 31.823 0.095 0.000 1.090 180 V HN 0.932 nan 8.190 nan 0.000 0.449 181 D N 0.664 121.107 120.400 0.072 0.000 2.539 181 D HA 0.301 4.941 4.640 0.000 0.000 0.276 181 D C 1.308 177.674 176.300 0.110 0.000 1.206 181 D CA 0.120 54.183 54.000 0.106 0.000 1.081 181 D CB 0.668 41.487 40.800 0.032 0.000 1.142 181 D HN 0.746 nan 8.370 nan 0.000 0.595 182 S N -1.436 114.230 115.700 -0.058 0.000 2.507 182 S HA -0.128 4.342 4.470 0.000 0.000 0.235 182 S C 1.445 176.016 174.600 -0.048 0.000 0.988 182 S CA 0.798 58.908 58.200 -0.149 0.000 0.944 182 S CB -0.911 61.909 63.200 -0.632 0.000 0.762 182 S HN 0.536 nan 8.310 nan 0.000 0.526 183 S N 1.051 116.733 115.700 -0.029 0.000 2.577 183 S HA 0.251 4.721 4.470 0.000 0.000 0.219 183 S C 0.439 175.052 174.600 0.021 0.000 0.962 183 S CA -0.188 58.007 58.200 -0.009 0.000 0.921 183 S CB -0.529 62.660 63.200 -0.018 0.000 0.789 183 S HN 0.397 nan 8.310 nan 0.000 0.497 184 N N 0.948 119.680 118.700 0.052 0.000 2.800 184 N HA -0.124 4.617 4.740 0.000 0.000 0.250 184 N C -0.922 174.673 175.510 0.142 0.000 1.078 184 N CA 0.930 54.029 53.050 0.081 0.000 0.804 184 N CB -1.227 37.284 38.487 0.040 0.000 1.135 184 N HN 0.558 nan 8.380 nan 0.000 0.565 185 Q N 0.674 120.545 119.800 0.117 0.000 2.261 185 Q HA 0.175 4.515 4.340 0.000 0.000 0.252 185 Q C 0.743 176.812 176.000 0.115 0.000 0.915 185 Q CA -0.292 55.606 55.803 0.160 0.000 0.915 185 Q CB 1.336 30.110 28.738 0.062 0.000 1.204 185 Q HN 0.255 nan 8.270 nan 0.000 0.421 186 R N 1.182 121.732 120.500 0.084 0.000 2.538 186 R HA 0.144 4.484 4.340 0.000 0.000 0.282 186 R C -0.461 175.698 176.300 -0.235 0.000 1.009 186 R CA 0.025 55.981 56.100 -0.240 0.000 1.063 186 R CB 0.400 30.338 30.300 -0.604 0.000 0.945 186 R HN 0.660 nan 8.270 nan 0.000 0.414 187 A N 3.280 125.887 122.820 -0.355 0.000 2.477 187 A HA 0.053 4.373 4.320 0.000 0.000 0.246 187 A C 1.409 178.645 177.584 -0.581 0.000 1.078 187 A CA 0.351 52.046 52.037 -0.569 0.000 0.770 187 A CB 0.442 18.733 19.000 -1.181 0.000 1.011 187 A HN 1.017 nan 8.150 nan 0.000 0.494 188 S N 1.850 117.321 115.700 -0.382 0.000 2.419 188 S HA -0.224 4.246 4.470 0.000 0.000 0.235 188 S C 1.308 175.811 174.600 -0.163 0.000 1.019 188 S CA 1.852 59.931 58.200 -0.201 0.000 0.982 188 S CB -0.800 62.362 63.200 -0.063 0.000 0.789 188 S HN 1.177 nan 8.310 nan 0.000 0.490 189 F N 1.857 121.801 119.950 -0.009 0.000 2.710 189 F HA 0.448 4.975 4.527 0.000 0.000 0.298 189 F C 1.020 176.807 175.800 -0.021 0.000 1.137 189 F CA -0.431 57.563 58.000 -0.010 0.000 1.444 189 F CB -1.120 37.875 39.000 -0.008 0.000 1.111 189 F HN 0.115 nan 8.300 nan 0.000 0.580 190 S N 1.413 116.932 115.700 -0.301 0.000 2.525 190 S HA 0.134 4.604 4.470 0.000 0.000 0.285 190 S C 0.570 175.137 174.600 -0.054 0.000 1.283 190 S CA -0.409 57.722 58.200 -0.114 0.000 1.072 190 S CB -0.095 62.943 63.200 -0.271 0.000 0.867 190 S HN 0.388 nan 8.310 nan 0.000 0.492 191 S N 2.673 118.364 115.700 -0.015 0.000 2.569 191 S HA 0.333 4.803 4.470 0.000 0.000 0.274 191 S C 0.063 174.558 174.600 -0.175 0.000 1.353 191 S CA -0.191 57.964 58.200 -0.076 0.000 1.023 191 S CB 0.595 63.749 63.200 -0.077 0.000 0.876 191 S HN 0.867 nan 8.310 nan 0.000 0.540 192 V N -1.212 118.539 119.914 -0.272 0.000 3.102 192 V HA 1.094 5.214 4.120 0.000 0.000 0.312 192 V C 0.068 175.687 176.094 -0.792 0.000 1.135 192 V CA -0.099 61.871 62.300 -0.549 0.000 1.022 192 V CB 1.292 32.766 31.823 -0.582 0.000 1.056 192 V HN 1.294 nan 8.190 nan 0.000 0.436 193 G N 1.532 109.582 108.800 -1.249 0.000 2.359 193 G HA2 0.304 4.264 3.960 0.000 0.000 0.314 193 G HA3 0.304 4.264 3.960 0.000 0.000 0.314 193 G C -2.745 171.837 174.900 -0.530 0.000 1.364 193 G CA 0.059 44.550 45.100 -1.015 0.000 0.978 193 G HN 0.653 nan 8.290 nan 0.000 0.615 194 P HA 0.008 nan 4.420 nan 0.000 0.225 194 P C 0.950 178.191 177.300 -0.099 0.000 1.148 194 P CA 1.253 64.305 63.100 -0.079 0.000 0.779 194 P CB 0.215 31.919 31.700 0.008 0.000 0.780 195 E N -0.559 119.556 120.200 -0.141 0.000 2.482 195 E HA 0.011 4.361 4.350 0.000 0.000 0.196 195 E C 0.713 177.239 176.600 -0.123 0.000 1.047 195 E CA -0.117 56.210 56.400 -0.122 0.000 0.869 195 E CB -0.650 28.957 29.700 -0.155 0.000 0.836 195 E HN 0.149 nan 8.360 nan 0.000 0.520 196 L N 1.239 122.366 121.223 -0.159 0.000 2.462 196 L HA 0.043 4.383 4.340 0.000 0.000 0.272 196 L C 0.598 177.428 176.870 -0.067 0.000 1.166 196 L CA 0.548 55.309 54.840 -0.131 0.000 0.880 196 L CB 0.832 42.779 42.059 -0.185 0.000 1.142 196 L HN -0.143 nan 8.230 nan 0.000 0.473 197 D N 3.097 123.476 120.400 -0.035 0.000 2.652 197 D HA 0.125 4.765 4.640 0.000 0.000 0.261 197 D C 0.013 176.325 176.300 0.020 0.000 1.024 197 D CA 1.342 55.340 54.000 -0.003 0.000 0.958 197 D CB 0.565 41.367 40.800 0.003 0.000 1.113 197 D HN 0.360 nan 8.370 nan 0.000 0.471 198 V N -2.221 117.708 119.914 0.024 0.000 3.181 198 V HA 0.654 4.774 4.120 0.000 0.000 0.308 198 V C -0.715 175.404 176.094 0.041 0.000 1.214 198 V CA -1.053 61.274 62.300 0.045 0.000 1.053 198 V CB 2.127 33.980 31.823 0.049 0.000 1.069 198 V HN -0.096 nan 8.190 nan 0.000 0.441 199 M N 1.458 121.092 119.600 0.058 0.000 2.664 199 M HA 0.971 5.451 4.480 0.000 0.000 0.314 199 M C -0.122 176.197 176.300 0.032 0.000 1.200 199 M CA -0.383 54.946 55.300 0.049 0.000 0.916 199 M CB 1.713 34.367 32.600 0.090 0.000 1.717 199 M HN 1.358 nan 8.290 nan 0.000 0.470 200 A N 1.523 124.346 122.820 0.004 0.000 2.602 200 A HA 0.879 5.199 4.320 0.000 0.000 0.290 200 A C -2.904 174.595 177.584 -0.141 0.000 1.114 200 A CA -1.374 50.617 52.037 -0.075 0.000 0.683 200 A CB 1.230 20.201 19.000 -0.049 0.000 1.281 200 A HN 0.505 nan 8.150 nan 0.000 0.416 201 P HA 0.323 nan 4.420 nan 0.000 0.267 201 P C 0.613 177.843 177.300 -0.117 0.000 1.205 201 P CA 0.853 63.806 63.100 -0.246 0.000 0.765 201 P CB 0.822 32.210 31.700 -0.520 0.000 0.828 202 G N 1.701 110.560 108.800 0.098 0.000 4.596 202 G HA2 0.259 4.219 3.960 0.000 0.000 0.276 202 G HA3 0.259 4.219 3.960 0.000 0.000 0.276 202 G C -0.674 174.418 174.900 0.320 0.000 1.013 202 G CA 0.062 45.292 45.100 0.218 0.000 0.778 202 G HN 0.388 nan 8.290 nan 0.000 0.389 203 V N 0.733 120.831 119.914 0.307 0.000 2.448 203 V HA 0.625 4.745 4.120 0.000 0.000 0.295 203 V C 0.901 177.205 176.094 0.351 0.000 1.025 203 V CA -0.116 62.376 62.300 0.320 0.000 0.859 203 V CB 1.365 33.330 31.823 0.237 0.000 0.988 203 V HN 0.471 nan 8.190 nan 0.000 0.431 204 S N 4.551 120.425 115.700 0.291 0.000 3.628 204 S HA -0.133 4.338 4.470 0.000 0.000 0.373 204 S C -0.148 174.666 174.600 0.357 0.000 0.968 204 S CA -0.023 58.349 58.200 0.286 0.000 1.215 204 S CB -0.952 62.388 63.200 0.233 0.000 0.912 204 S HN 0.480 nan 8.310 nan 0.000 0.495 205 I N 3.107 123.868 120.570 0.317 0.000 2.301 205 I HA 0.285 4.455 4.170 0.000 0.000 0.292 205 I C 0.901 177.190 176.117 0.286 0.000 1.046 205 I CA -0.118 61.343 61.300 0.268 0.000 1.282 205 I CB 1.045 39.224 38.000 0.299 0.000 1.409 205 I HN 0.418 nan 8.210 nan 0.000 0.484 206 Q N 4.107 124.010 119.800 0.173 0.000 2.304 206 Q HA 0.402 4.742 4.340 0.000 0.000 0.260 206 Q C -0.016 175.946 176.000 -0.064 0.000 0.965 206 Q CA 0.144 56.017 55.803 0.116 0.000 0.898 206 Q CB 2.163 30.953 28.738 0.086 0.000 1.196 206 Q HN 0.721 nan 8.270 nan 0.000 0.402 207 S N 0.446 116.022 115.700 -0.207 0.000 2.727 207 S HA 0.459 4.929 4.470 0.000 0.000 0.278 207 S C -1.097 173.341 174.600 -0.270 0.000 1.186 207 S CA -0.533 57.391 58.200 -0.460 0.000 0.836 207 S CB 1.043 63.549 63.200 -1.156 0.000 1.186 207 S HN 0.627 nan 8.310 nan 0.000 0.499 208 T N 1.397 115.736 114.554 -0.358 0.000 2.919 208 T HA 0.625 4.975 4.350 0.000 0.000 0.302 208 T C -0.204 174.285 174.700 -0.353 0.000 1.031 208 T CA -0.329 61.483 62.100 -0.480 0.000 1.127 208 T CB -0.075 68.319 68.868 -0.790 0.000 0.952 208 T HN 0.456 nan 8.240 nan 0.000 0.540 209 L N 2.934 124.012 121.223 -0.242 0.000 2.354 209 L HA 0.536 4.876 4.340 0.000 0.000 0.264 209 L C -2.450 174.423 176.870 0.004 0.000 1.008 209 L CA -3.121 51.659 54.840 -0.100 0.000 0.819 209 L CB 2.484 44.496 42.059 -0.077 0.000 1.339 209 L HN 0.407 nan 8.230 nan 0.000 0.420 210 P HA 0.087 nan 4.420 nan 0.000 0.268 210 P C 0.396 177.683 177.300 -0.020 0.000 1.208 210 P CA 0.447 63.565 63.100 0.031 0.000 0.777 210 P CB 0.511 32.228 31.700 0.029 0.000 0.875 211 G N 1.821 110.588 108.800 -0.055 0.000 2.198 211 G HA2 -0.308 3.653 3.960 0.000 0.000 0.257 211 G HA3 -0.308 3.653 3.960 0.000 0.000 0.257 211 G C 0.413 175.198 174.900 -0.192 0.000 1.042 211 G CA 0.205 45.246 45.100 -0.098 0.000 0.791 211 G HN 0.790 nan 8.290 nan 0.000 0.502 212 N N -1.539 116.928 118.700 -0.388 0.000 2.727 212 N HA -0.177 4.563 4.740 0.000 0.000 0.251 212 N C 0.359 175.600 175.510 -0.447 0.000 1.040 212 N CA 1.914 54.546 53.050 -0.698 0.000 0.712 212 N CB -0.408 37.821 38.487 -0.431 0.000 0.912 212 N HN 0.777 nan 8.380 nan 0.000 0.545 213 K N 0.396 120.579 120.400 -0.361 0.000 2.346 213 K HA 0.592 4.912 4.320 0.000 0.000 0.238 213 K C -0.568 175.713 176.600 -0.530 0.000 1.039 213 K CA -0.361 55.772 56.287 -0.256 0.000 0.861 213 K CB 0.932 33.382 32.500 -0.083 0.000 1.278 213 K HN 0.161 nan 8.250 nan 0.000 0.460 214 Y N -1.616 118.728 120.300 0.073 0.000 2.581 214 Y HA 0.648 5.198 4.550 0.000 0.000 0.345 214 Y C 0.349 176.264 175.900 0.024 0.000 1.036 214 Y CA -0.819 57.297 58.100 0.027 0.000 1.042 214 Y CB 2.890 41.362 38.460 0.020 0.000 1.289 214 Y HN 0.730 nan 8.280 nan 0.000 0.471 215 G N -0.167 108.733 108.800 0.167 0.000 2.489 215 G HA2 0.555 4.516 3.960 0.000 0.000 0.291 215 G HA3 0.555 4.516 3.960 0.000 0.000 0.291 215 G C -2.056 172.965 174.900 0.201 0.000 1.487 215 G CA -0.530 44.664 45.100 0.157 0.000 0.795 215 G HN 0.763 nan 8.290 nan 0.000 0.513 216 A N 0.516 123.482 122.820 0.243 0.000 2.269 216 A HA 0.728 5.048 4.320 0.000 0.000 0.302 216 A C -1.033 176.783 177.584 0.387 0.000 1.266 216 A CA -0.305 51.907 52.037 0.293 0.000 0.894 216 A CB 0.148 19.284 19.000 0.227 0.000 1.147 216 A HN 0.568 nan 8.150 nan 0.000 0.537 217 Y N 1.271 121.578 120.300 0.012 0.000 2.567 217 Y HA 0.475 5.025 4.550 0.000 0.000 0.333 217 Y C 0.365 176.243 175.900 -0.037 0.000 1.106 217 Y CA -1.963 56.029 58.100 -0.181 0.000 1.157 217 Y CB 1.790 39.850 38.460 -0.667 0.000 1.277 217 Y HN 0.661 nan 8.280 nan 0.000 0.490 218 N N 0.015 118.747 118.700 0.054 0.000 2.240 218 N HA 0.698 5.438 4.740 0.000 0.000 0.302 218 N C -0.590 174.863 175.510 -0.095 0.000 1.106 218 N CA -0.409 52.675 53.050 0.057 0.000 0.778 218 N CB 2.491 40.988 38.487 0.016 0.000 1.431 218 N HN 0.823 nan 8.380 nan 0.000 0.479 219 G N -0.877 107.932 108.800 0.015 0.000 2.333 219 G HA2 -0.076 3.884 3.960 0.000 0.000 0.330 219 G HA3 -0.076 3.884 3.960 0.000 0.000 0.330 219 G C 0.475 175.514 174.900 0.233 0.000 1.465 219 G CA -0.081 44.948 45.100 -0.119 0.000 0.996 219 G HN 0.444 nan 8.290 nan 0.000 0.655 220 T N -1.612 113.099 114.554 0.261 0.000 2.962 220 T HA -0.019 4.331 4.350 0.000 0.000 0.270 220 T C 2.373 177.168 174.700 0.158 0.000 1.088 220 T CA 2.233 64.463 62.100 0.216 0.000 1.127 220 T CB -0.134 68.834 68.868 0.167 0.000 0.883 220 T HN 0.613 nan 8.240 nan 0.000 0.493 221 S N 1.405 117.193 115.700 0.147 0.000 2.402 221 S HA -0.054 4.417 4.470 0.000 0.000 0.233 221 S C 1.789 176.468 174.600 0.132 0.000 1.030 221 S CA 1.503 59.804 58.200 0.169 0.000 1.003 221 S CB -0.414 62.959 63.200 0.289 0.000 0.813 221 S HN 0.386 nan 8.310 nan 0.000 0.477 222 M N 0.524 120.221 119.600 0.162 0.000 2.388 222 M HA 0.252 4.732 4.480 0.000 0.000 0.265 222 M C 2.057 178.531 176.300 0.290 0.000 1.088 222 M CA 0.628 56.056 55.300 0.213 0.000 1.134 222 M CB -0.657 32.096 32.600 0.254 0.000 1.384 222 M HN 0.291 nan 8.290 nan 0.000 0.447 223 A N -1.263 121.700 122.820 0.239 0.000 1.898 223 A HA -0.075 4.245 4.320 0.000 0.000 0.214 223 A C 2.328 180.044 177.584 0.219 0.000 1.183 223 A CA 1.707 53.875 52.037 0.219 0.000 0.622 223 A CB -1.066 18.010 19.000 0.126 0.000 0.824 223 A HN 0.403 nan 8.150 nan 0.000 0.444 224 S N 0.240 116.034 115.700 0.156 0.000 2.359 224 S HA -0.118 4.352 4.470 0.000 0.000 0.223 224 S C -0.124 174.541 174.600 0.109 0.000 1.039 224 S CA 1.905 60.175 58.200 0.117 0.000 1.042 224 S CB -0.833 62.427 63.200 0.099 0.000 0.915 224 S HN 0.491 nan 8.310 nan 0.000 0.439 225 P HA -0.038 nan 4.420 nan 0.000 0.226 225 P C 0.484 177.776 177.300 -0.013 0.000 1.153 225 P CA 1.202 64.311 63.100 0.016 0.000 0.777 225 P CB -0.304 31.368 31.700 -0.047 0.000 0.794 226 H N -0.379 118.700 119.070 0.016 0.000 2.353 226 H HA -0.073 4.483 4.556 0.000 0.000 0.300 226 H C 1.993 177.331 175.328 0.017 0.000 1.090 226 H CA 1.442 57.493 56.048 0.005 0.000 1.327 226 H CB -0.849 28.910 29.762 -0.005 0.000 1.383 226 H HN -0.092 nan 8.280 nan 0.000 0.508 227 V N 0.326 120.331 119.914 0.151 0.000 2.453 227 V HA -0.172 3.949 4.120 0.000 0.000 0.247 227 V C 2.516 178.655 176.094 0.075 0.000 1.048 227 V CA 1.381 63.739 62.300 0.097 0.000 1.049 227 V CB -0.862 31.011 31.823 0.083 0.000 0.672 227 V HN 0.558 nan 8.190 nan 0.000 0.457 228 A N 0.839 123.701 122.820 0.069 0.000 1.877 228 A HA -0.079 4.242 4.320 0.000 0.000 0.216 228 A C 2.428 180.045 177.584 0.054 0.000 1.186 228 A CA 1.936 54.009 52.037 0.061 0.000 0.620 228 A CB -1.263 17.772 19.000 0.058 0.000 0.822 228 A HN 0.506 nan 8.150 nan 0.000 0.443 229 G N -0.483 108.340 108.800 0.038 0.000 2.440 229 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 229 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 229 G C 1.739 176.671 174.900 0.053 0.000 1.154 229 G CA 1.511 46.631 45.100 0.034 0.000 0.767 229 G HN 0.810 nan 8.290 nan 0.000 0.552 230 A N 1.224 124.080 122.820 0.059 0.000 1.902 230 A HA 0.234 4.554 4.320 0.000 0.000 0.217 230 A C 2.833 180.454 177.584 0.061 0.000 1.181 230 A CA 2.290 54.362 52.037 0.057 0.000 0.623 230 A CB -0.823 18.212 19.000 0.057 0.000 0.818 230 A HN 0.824 nan 8.150 nan 0.000 0.443 231 A N -0.139 122.721 122.820 0.066 0.000 1.908 231 A HA 0.112 4.432 4.320 0.000 0.000 0.218 231 A C 2.495 180.122 177.584 0.071 0.000 1.181 231 A CA 2.222 54.304 52.037 0.075 0.000 0.627 231 A CB -0.985 18.059 19.000 0.073 0.000 0.818 231 A HN 1.083 nan 8.150 nan 0.000 0.445 232 A N -0.396 122.463 122.820 0.064 0.000 1.930 232 A HA 0.019 4.339 4.320 0.000 0.000 0.217 232 A C 2.163 179.778 177.584 0.051 0.000 1.175 232 A CA 1.359 53.432 52.037 0.060 0.000 0.627 232 A CB -0.550 18.488 19.000 0.063 0.000 0.815 232 A HN 0.471 nan 8.150 nan 0.000 0.443 233 L N -0.603 120.655 121.223 0.058 0.000 2.017 233 L HA -0.207 4.133 4.340 0.000 0.000 0.208 233 L C 2.504 179.368 176.870 -0.009 0.000 1.073 233 L CA 1.441 56.314 54.840 0.056 0.000 0.745 233 L CB -0.580 41.521 42.059 0.069 0.000 0.894 233 L HN 0.377 nan 8.230 nan 0.000 0.432 234 I N -0.286 120.289 120.570 0.009 0.000 2.163 234 I HA -0.340 3.831 4.170 0.000 0.000 0.243 234 I C 2.446 178.514 176.117 -0.081 0.000 1.085 234 I CA 1.457 62.752 61.300 -0.007 0.000 1.347 234 I CB -0.255 37.816 38.000 0.120 0.000 1.044 234 I HN 0.211 nan 8.210 nan 0.000 0.408 235 L N 0.332 121.550 121.223 -0.009 0.000 2.131 235 L HA -0.199 4.141 4.340 0.000 0.000 0.210 235 L C 2.772 179.582 176.870 -0.100 0.000 1.092 235 L CA 1.610 56.438 54.840 -0.021 0.000 0.759 235 L CB -0.605 41.480 42.059 0.042 0.000 0.903 235 L HN 0.390 nan 8.230 nan 0.000 0.435 236 S N -0.540 115.107 115.700 -0.089 0.000 2.423 236 S HA -0.233 4.237 4.470 0.000 0.000 0.231 236 S C 1.984 176.407 174.600 -0.295 0.000 1.014 236 S CA 1.120 59.277 58.200 -0.072 0.000 0.965 236 S CB -0.193 63.045 63.200 0.063 0.000 0.785 236 S HN 0.398 nan 8.310 nan 0.000 0.495 237 K N 0.465 120.479 120.400 -0.642 0.000 2.186 237 K HA 0.020 4.340 4.320 0.000 0.000 0.202 237 K C 0.089 175.985 176.600 -1.173 0.000 1.052 237 K CA 0.651 56.117 56.287 -1.368 0.000 0.965 237 K CB 0.107 31.735 32.500 -1.453 0.000 0.746 237 K HN 0.481 nan 8.250 nan 0.000 0.457 238 H N 0.144 118.807 119.070 -0.679 0.000 2.380 238 H HA 0.186 4.742 4.556 0.000 0.000 0.231 238 H C -2.291 172.788 175.328 -0.415 0.000 1.415 238 H CA -1.816 53.759 56.048 -0.789 0.000 1.433 238 H CB 1.561 30.175 29.762 -1.914 0.000 1.544 238 H HN 0.146 nan 8.280 nan 0.000 0.503 239 P HA -0.116 nan 4.420 nan 0.000 0.225 239 P C 0.961 178.283 177.300 0.037 0.000 1.148 239 P CA 1.018 64.091 63.100 -0.044 0.000 0.779 239 P CB 0.264 31.941 31.700 -0.038 0.000 0.780 240 N N -2.552 116.190 118.700 0.070 0.000 2.273 240 N HA -0.011 4.730 4.740 0.000 0.000 0.231 240 N C -0.617 175.077 175.510 0.307 0.000 1.134 240 N CA -0.600 52.539 53.050 0.148 0.000 0.856 240 N CB -0.629 37.925 38.487 0.112 0.000 1.068 240 N HN -0.045 nan 8.380 nan 0.000 0.510 241 W N 2.181 123.511 121.300 0.049 0.000 2.272 241 W HA 0.348 5.008 4.660 0.000 0.000 0.318 241 W C 0.915 177.445 176.519 0.018 0.000 1.255 241 W CA -0.952 56.408 57.345 0.026 0.000 1.200 241 W CB 0.567 30.039 29.460 0.020 0.000 1.170 241 W HN -0.021 nan 8.180 nan 0.000 0.549 242 T N 0.060 114.720 114.554 0.177 0.000 2.816 242 T HA 0.037 4.387 4.350 0.000 0.000 0.282 242 T C 1.349 176.101 174.700 0.086 0.000 0.993 242 T CA -0.327 61.829 62.100 0.092 0.000 0.994 242 T CB 0.767 69.651 68.868 0.027 0.000 1.025 242 T HN 0.451 nan 8.240 nan 0.000 0.529 243 N N 1.043 119.779 118.700 0.061 0.000 2.149 243 N HA -0.167 4.573 4.740 0.000 0.000 0.188 243 N C 1.495 177.016 175.510 0.020 0.000 1.019 243 N CA 2.010 55.090 53.050 0.050 0.000 0.857 243 N CB -1.775 36.736 38.487 0.040 0.000 0.997 243 N HN 0.691 nan 8.380 nan 0.000 0.426 244 T N 1.182 115.734 114.554 -0.004 0.000 2.684 244 T HA -0.169 4.181 4.350 0.000 0.000 0.267 244 T C 1.914 176.569 174.700 -0.075 0.000 1.036 244 T CA 1.701 63.782 62.100 -0.033 0.000 1.148 244 T CB -0.283 68.561 68.868 -0.041 0.000 0.863 244 T HN 0.409 nan 8.240 nan 0.000 0.436 245 Q N 0.083 119.813 119.800 -0.116 0.000 2.119 245 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 245 Q C 2.612 178.493 176.000 -0.198 0.000 0.972 245 Q CA 0.941 56.583 55.803 -0.267 0.000 0.847 245 Q CB -0.304 28.139 28.738 -0.492 0.000 0.903 245 Q HN 0.338 nan 8.270 nan 0.000 0.433 246 V N 0.936 120.853 119.914 0.004 0.000 2.295 246 V HA -0.298 3.823 4.120 0.000 0.000 0.246 246 V C 2.332 178.434 176.094 0.013 0.000 1.049 246 V CA 2.111 64.476 62.300 0.107 0.000 1.024 246 V CB -0.578 31.340 31.823 0.159 0.000 0.648 246 V HN 0.320 nan 8.190 nan 0.000 0.447 247 R N 0.923 121.420 120.500 -0.005 0.000 2.080 247 R HA -0.198 4.142 4.340 0.000 0.000 0.236 247 R C 2.581 178.847 176.300 -0.056 0.000 1.137 247 R CA 2.213 58.303 56.100 -0.016 0.000 0.943 247 R CB -0.447 29.850 30.300 -0.005 0.000 0.846 247 R HN 0.678 nan 8.270 nan 0.000 0.431 248 S N 0.113 115.758 115.700 -0.092 0.000 2.382 248 S HA -0.191 4.280 4.470 0.000 0.000 0.228 248 S C 2.111 176.581 174.600 -0.217 0.000 1.027 248 S CA 1.370 59.496 58.200 -0.122 0.000 0.991 248 S CB -0.551 62.573 63.200 -0.126 0.000 0.823 248 S HN 0.573 nan 8.310 nan 0.000 0.469 249 S N 2.430 117.946 115.700 -0.306 0.000 2.382 249 S HA 0.035 4.505 4.470 0.000 0.000 0.228 249 S C 1.876 176.267 174.600 -0.349 0.000 1.027 249 S CA 0.989 58.837 58.200 -0.587 0.000 0.991 249 S CB -0.849 62.103 63.200 -0.413 0.000 0.823 249 S HN 0.497 nan 8.310 nan 0.000 0.469 250 L N 1.089 122.222 121.223 -0.150 0.000 2.072 250 L HA 0.008 4.348 4.340 0.000 0.000 0.205 250 L C 2.944 179.786 176.870 -0.047 0.000 1.079 250 L CA 1.549 56.348 54.840 -0.068 0.000 0.752 250 L CB -0.490 41.562 42.059 -0.011 0.000 0.906 250 L HN 0.356 nan 8.230 nan 0.000 0.436 251 E N 0.065 120.239 120.200 -0.043 0.000 2.106 251 E HA -0.180 4.170 4.350 0.000 0.000 0.192 251 E C 1.538 178.159 176.600 0.036 0.000 0.984 251 E CA 1.189 57.601 56.400 0.019 0.000 0.806 251 E CB -0.125 29.585 29.700 0.016 0.000 0.750 251 E HN 0.570 nan 8.360 nan 0.000 0.458 252 N N -0.181 118.450 118.700 -0.115 0.000 2.461 252 N HA -0.041 4.699 4.740 0.000 0.000 0.188 252 N C 0.696 175.880 175.510 -0.542 0.000 1.134 252 N CA 0.938 53.828 53.050 -0.265 0.000 0.878 252 N CB 0.429 38.807 38.487 -0.183 0.000 0.972 252 N HN 0.103 nan 8.380 nan 0.000 0.456 253 T N -2.570 111.819 114.554 -0.276 0.000 3.231 253 T HA 0.059 4.409 4.350 0.000 0.000 0.292 253 T C 0.666 175.409 174.700 0.073 0.000 1.001 253 T CA -0.583 61.425 62.100 -0.154 0.000 0.920 253 T CB -0.233 68.580 68.868 -0.092 0.000 1.140 253 T HN -0.023 nan 8.240 nan 0.000 0.525 254 T N 0.852 115.528 114.554 0.204 0.000 2.855 254 T HA 0.270 4.620 4.350 0.000 0.000 0.314 254 T C 0.167 175.043 174.700 0.292 0.000 1.077 254 T CA -0.191 62.050 62.100 0.234 0.000 1.095 254 T CB 0.399 69.395 68.868 0.214 0.000 0.987 254 T HN 0.137 nan 8.240 nan 0.000 0.546 255 T N 3.520 118.172 114.554 0.163 0.000 2.723 255 T HA 0.221 4.571 4.350 0.000 0.000 0.297 255 T C 0.473 175.207 174.700 0.057 0.000 0.925 255 T CA -0.675 61.501 62.100 0.127 0.000 1.030 255 T CB 0.226 69.145 68.868 0.085 0.000 0.905 255 T HN 0.410 nan 8.240 nan 0.000 0.502 256 K N 4.097 124.500 120.400 0.006 0.000 2.401 256 K HA 0.303 4.623 4.320 0.000 0.000 0.278 256 K C 0.279 176.822 176.600 -0.095 0.000 1.018 256 K CA -0.036 56.206 56.287 -0.075 0.000 0.981 256 K CB 1.031 33.442 32.500 -0.149 0.000 0.933 256 K HN 0.511 nan 8.250 nan 0.000 0.477 257 L N 0.525 121.653 121.223 -0.158 0.000 2.704 257 L HA 0.363 4.703 4.340 0.000 0.000 0.218 257 L C 1.426 178.029 176.870 -0.444 0.000 1.767 257 L CA -0.466 54.157 54.840 -0.361 0.000 2.905 257 L CB -0.334 41.415 42.059 -0.517 0.000 2.715 257 L HN 0.721 nan 8.230 nan 0.000 0.759 258 G N -0.957 107.330 108.800 -0.856 0.000 2.504 258 G HA2 0.079 4.039 3.960 0.000 0.000 0.257 258 G HA3 0.079 4.039 3.960 0.000 0.000 0.257 258 G C -1.074 173.864 174.900 0.064 0.000 1.451 258 G CA -0.275 44.632 45.100 -0.321 0.000 1.059 258 G HN 0.488 nan 8.290 nan 0.000 0.550 259 D N -1.356 119.183 120.400 0.233 0.000 2.525 259 D HA 0.096 4.736 4.640 0.000 0.000 0.235 259 D C 1.969 178.468 176.300 0.332 0.000 1.137 259 D CA 0.836 55.003 54.000 0.279 0.000 0.868 259 D CB 0.828 41.842 40.800 0.357 0.000 1.180 259 D HN 0.253 nan 8.370 nan 0.000 0.465 260 S N 3.028 118.849 115.700 0.201 0.000 2.442 260 S HA -0.219 4.252 4.470 0.000 0.000 0.236 260 S C 1.886 176.549 174.600 0.106 0.000 1.007 260 S CA 0.235 58.523 58.200 0.146 0.000 0.965 260 S CB -0.467 62.783 63.200 0.083 0.000 0.773 260 S HN 0.636 nan 8.310 nan 0.000 0.504 261 F N 1.643 121.548 119.950 -0.075 0.000 2.161 261 F HA -0.045 4.482 4.527 0.000 0.000 0.300 261 F C 1.743 177.299 175.800 -0.407 0.000 1.089 261 F CA 1.243 59.067 58.000 -0.294 0.000 1.282 261 F CB -0.251 38.450 39.000 -0.498 0.000 1.010 261 F HN 0.172 nan 8.300 nan 0.000 0.485 262 Y N -3.232 117.148 120.300 0.133 0.000 2.503 262 Y HA 0.052 4.602 4.550 0.000 0.000 0.277 262 Y C 1.125 176.847 175.900 -0.298 0.000 1.102 262 Y CA 0.730 58.775 58.100 -0.091 0.000 1.261 262 Y CB -0.357 38.092 38.460 -0.017 0.000 1.096 262 Y HN 0.012 nan 8.280 nan 0.000 0.546 263 Y N -0.894 119.475 120.300 0.115 0.000 2.527 263 Y HA 0.402 4.952 4.550 0.000 0.000 0.247 263 Y C 1.652 177.560 175.900 0.012 0.000 1.138 263 Y CA -0.152 57.981 58.100 0.056 0.000 1.228 263 Y CB 0.491 38.990 38.460 0.066 0.000 1.252 263 Y HN 0.107 nan 8.280 nan 0.000 0.531 264 G N 1.362 110.224 108.800 0.103 0.000 2.582 264 G HA2 -0.412 3.548 3.960 0.000 0.000 0.288 264 G HA3 -0.412 3.548 3.960 0.000 0.000 0.288 264 G C 0.951 175.898 174.900 0.079 0.000 1.247 264 G CA 0.684 45.817 45.100 0.054 0.000 0.972 264 G HN 0.371 nan 8.290 nan 0.000 0.557 265 K N 1.742 122.179 120.400 0.062 0.000 2.486 265 K HA 0.404 4.724 4.320 0.000 0.000 0.194 265 K C 1.331 177.960 176.600 0.048 0.000 1.033 265 K CA 0.984 57.298 56.287 0.046 0.000 1.004 265 K CB -0.092 32.460 32.500 0.087 0.000 0.798 265 K HN 1.781 nan 8.250 nan 0.000 0.495 266 G N 1.122 109.979 108.800 0.094 0.000 2.396 266 G HA2 -0.171 3.789 3.960 0.000 0.000 0.254 266 G HA3 -0.171 3.789 3.960 0.000 0.000 0.254 266 G C -1.731 173.230 174.900 0.102 0.000 1.248 266 G CA -0.850 44.309 45.100 0.097 0.000 1.033 266 G HN 0.067 nan 8.290 nan 0.000 0.502 267 L N 1.442 122.717 121.223 0.086 0.000 2.331 267 L HA 0.695 5.035 4.340 0.000 0.000 0.278 267 L C 1.183 178.091 176.870 0.062 0.000 1.106 267 L CA -0.518 54.364 54.840 0.070 0.000 0.824 267 L CB 0.492 42.585 42.059 0.056 0.000 1.142 267 L HN 0.902 nan 8.230 nan 0.000 0.443 268 I N 2.020 122.618 120.570 0.047 0.000 2.892 268 I HA 0.259 4.429 4.170 0.000 0.000 0.287 268 I C -0.077 176.054 176.117 0.023 0.000 1.205 268 I CA 0.146 61.470 61.300 0.039 0.000 1.409 268 I CB 0.322 38.344 38.000 0.037 0.000 1.367 268 I HN 0.769 nan 8.210 nan 0.000 0.597 269 N N 4.900 123.607 118.700 0.012 0.000 2.609 269 N HA 0.146 4.886 4.740 0.000 0.000 0.268 269 N C -0.130 175.366 175.510 -0.024 0.000 1.106 269 N CA -0.605 52.434 53.050 -0.019 0.000 0.823 269 N CB 1.786 40.249 38.487 -0.040 0.000 1.263 269 N HN 0.679 nan 8.380 nan 0.000 0.533 270 V N 3.541 123.444 119.914 -0.019 0.000 2.667 270 V HA -0.112 4.008 4.120 0.000 0.000 0.252 270 V C 2.172 178.259 176.094 -0.013 0.000 1.065 270 V CA 2.051 64.347 62.300 -0.007 0.000 1.083 270 V CB -0.297 31.526 31.823 0.000 0.000 0.692 270 V HN 0.784 nan 8.190 nan 0.000 0.468 271 Q N 0.064 119.840 119.800 -0.040 0.000 2.045 271 Q HA -0.240 4.101 4.340 0.000 0.000 0.206 271 Q C 2.216 178.203 176.000 -0.021 0.000 0.991 271 Q CA 2.599 58.378 55.803 -0.041 0.000 0.851 271 Q CB -0.411 28.285 28.738 -0.071 0.000 0.911 271 Q HN 0.704 nan 8.270 nan 0.000 0.418 272 A N 0.605 123.393 122.820 -0.054 0.000 1.898 272 A HA -0.076 4.245 4.320 0.000 0.000 0.216 272 A C 2.300 179.937 177.584 0.088 0.000 1.181 272 A CA 1.632 53.664 52.037 -0.007 0.000 0.620 272 A CB -1.002 17.964 19.000 -0.056 0.000 0.819 272 A HN 0.588 nan 8.150 nan 0.000 0.442 273 A N -0.265 122.575 122.820 0.033 0.000 1.940 273 A HA 0.136 4.456 4.320 0.000 0.000 0.219 273 A C 2.226 179.943 177.584 0.220 0.000 1.176 273 A CA 2.004 54.047 52.037 0.010 0.000 0.631 273 A CB -0.729 18.265 19.000 -0.010 0.000 0.814 273 A HN 1.150 nan 8.150 nan 0.000 0.446 274 A N -1.176 121.747 122.820 0.171 0.000 2.307 274 A HA 0.261 4.581 4.320 0.000 0.000 0.218 274 A C 0.982 178.681 177.584 0.191 0.000 1.228 274 A CA -0.217 51.926 52.037 0.176 0.000 0.857 274 A CB -0.125 18.893 19.000 0.030 0.000 0.897 274 A HN 0.665 nan 8.150 nan 0.000 0.495 275 Q N -0.714 119.194 119.800 0.180 0.000 2.318 275 Q HA 0.173 4.513 4.340 0.000 0.000 0.222 275 Q C 0.468 176.456 176.000 -0.021 0.000 1.003 275 Q CA -0.669 55.150 55.803 0.026 0.000 0.936 275 Q CB 0.416 29.186 28.738 0.054 0.000 1.204 275 Q HN 0.552 nan 8.270 nan 0.000 0.524 276 H N 0.129 119.155 119.070 -0.073 0.000 2.321 276 H HA -0.054 4.502 4.556 0.000 0.000 0.300 276 H C 0.092 174.986 175.328 -0.723 0.000 1.087 276 H CA 1.311 57.147 56.048 -0.354 0.000 1.319 276 H CB 0.070 29.514 29.762 -0.530 0.000 1.379 276 H HN 0.494 nan 8.280 nan 0.000 0.501 277 H N -0.376 118.630 119.070 -0.107 0.000 2.459 277 H HA 0.319 4.875 4.556 0.000 0.000 0.332 277 H C -0.400 174.842 175.328 -0.143 0.000 1.094 277 H CA -0.400 55.550 56.048 -0.163 0.000 1.224 277 H CB 0.960 30.742 29.762 0.033 0.000 1.449 277 H HN 0.291 nan 8.280 nan 0.000 0.484 278 H N 3.119 122.287 119.070 0.163 0.000 2.466 278 H HA 0.315 4.871 4.556 0.000 0.000 0.338 278 H C -0.162 175.186 175.328 0.032 0.000 1.091 278 H CA -0.834 55.224 56.048 0.016 0.000 1.207 278 H CB 1.102 30.836 29.762 -0.047 0.000 1.466 278 H HN 0.726 nan 8.280 nan 0.000 0.493 279 H N 0.175 119.285 119.070 0.067 0.000 2.990 279 H HA 0.259 4.815 4.556 0.000 0.000 0.336 279 H C -0.974 174.274 175.328 -0.132 0.000 1.306 279 H CA -1.003 54.993 56.048 -0.088 0.000 1.118 279 H CB 0.924 30.644 29.762 -0.070 0.000 1.856 279 H HN 0.606 nan 8.280 nan 0.000 0.538 280 H N 0.918 120.062 119.070 0.123 0.000 2.629 280 H HA 0.241 4.797 4.556 0.000 0.000 0.357 280 H C 0.287 175.638 175.328 0.039 0.000 1.121 280 H CA 0.133 56.237 56.048 0.093 0.000 1.406 280 H CB 0.970 30.779 29.762 0.079 0.000 1.456 280 H HN 0.538 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.186 119.070 0.194 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.137 56.048 0.148 0.000 1.023 281 H CB 0.000 29.817 29.762 0.091 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496