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 2gvv_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQCDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCNDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGADGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYCETLKF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.095 176.117 -0.037 0.000 1.063 3 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 3 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 4 P HA 0.261 nan 4.420 nan 0.000 0.268 4 P C -0.895 176.411 177.300 0.010 0.000 1.205 4 P CA -0.076 63.023 63.100 -0.001 0.000 0.771 4 P CB 1.470 33.176 31.700 0.011 0.000 0.858 5 V N 4.122 124.047 119.914 0.018 0.000 2.588 5 V HA 0.412 4.533 4.120 0.001 0.000 0.304 5 V C 0.482 176.599 176.094 0.039 0.000 1.042 5 V CA -0.758 61.565 62.300 0.039 0.000 0.877 5 V CB 1.667 33.518 31.823 0.047 0.000 0.996 5 V HN 0.529 nan 8.190 nan 0.000 0.425 6 I N 0.856 121.459 120.570 0.055 0.000 2.648 6 I HA 0.733 4.903 4.170 0.001 0.000 0.304 6 I C -0.389 175.735 176.117 0.010 0.000 1.009 6 I CA -0.531 60.798 61.300 0.048 0.000 1.114 6 I CB 2.215 40.274 38.000 0.099 0.000 1.293 6 I HN 0.583 nan 8.210 nan 0.000 0.449 7 E N 5.208 125.408 120.200 -0.000 0.000 2.795 7 E HA 0.357 4.707 4.350 0.001 0.000 0.226 7 E C -2.361 174.249 176.600 0.016 0.000 1.088 7 E CA -1.643 54.742 56.400 -0.024 0.000 0.812 7 E CB 0.796 30.465 29.700 -0.051 0.000 1.328 7 E HN 0.576 nan 8.360 nan 0.000 0.410 8 P HA 0.095 nan 4.420 nan 0.000 0.274 8 P C -0.472 176.861 177.300 0.055 0.000 1.256 8 P CA -0.739 62.371 63.100 0.016 0.000 0.795 8 P CB 0.994 32.681 31.700 -0.022 0.000 1.038 9 L N 1.269 122.521 121.223 0.048 0.000 2.313 9 L HA 0.320 4.660 4.340 0.001 0.000 0.282 9 L C -0.844 176.086 176.870 0.100 0.000 1.092 9 L CA 0.017 54.921 54.840 0.108 0.000 0.831 9 L CB -0.870 41.238 42.059 0.082 0.000 1.159 9 L HN 0.089 nan 8.230 nan 0.000 0.442 10 F N 3.140 123.137 119.950 0.079 0.000 2.420 10 F HA 0.501 5.028 4.527 0.001 0.000 0.342 10 F C 0.641 176.670 175.800 0.382 0.000 1.113 10 F CA -0.311 57.815 58.000 0.210 0.000 1.059 10 F CB 1.740 40.760 39.000 0.034 0.000 1.128 10 F HN 0.391 nan 8.300 nan 0.000 0.475 11 T N 3.365 118.223 114.554 0.507 0.000 2.792 11 T HA 0.248 4.599 4.350 0.001 0.000 0.280 11 T C -0.436 174.432 174.700 0.280 0.000 0.990 11 T CA -0.889 61.416 62.100 0.341 0.000 0.960 11 T CB 1.189 70.139 68.868 0.136 0.000 0.939 11 T HN 0.336 nan 8.240 nan 0.000 0.439 12 K N 2.693 123.084 120.400 -0.015 0.000 2.412 12 K HA 0.244 4.564 4.320 0.001 0.000 0.281 12 K C 0.458 176.925 176.600 -0.221 0.000 1.027 12 K CA 0.136 56.112 56.287 -0.519 0.000 0.989 12 K CB 0.189 32.249 32.500 -0.733 0.000 0.935 12 K HN 0.316 nan 8.250 nan 0.000 0.475 13 V N 2.038 121.839 119.914 -0.188 0.000 2.690 13 V HA 0.166 4.286 4.120 0.001 0.000 0.240 13 V C 0.723 176.792 176.094 -0.042 0.000 1.078 13 V CA 0.989 63.276 62.300 -0.022 0.000 1.102 13 V CB 0.502 32.409 31.823 0.140 0.000 0.800 13 V HN 0.929 nan 8.190 nan 0.000 0.479 14 T N -0.352 114.151 114.554 -0.085 0.000 2.749 14 T HA 0.512 4.862 4.350 0.001 0.000 0.310 14 T C -1.892 172.744 174.700 -0.107 0.000 1.496 14 T CA -0.426 61.635 62.100 -0.065 0.000 1.006 14 T CB 2.103 70.977 68.868 0.010 0.000 1.457 14 T HN 0.633 nan 8.240 nan 0.000 0.497 15 E N 0.826 120.980 120.200 -0.077 0.000 2.442 15 E HA 0.555 4.906 4.350 0.001 0.000 0.271 15 E C -1.245 175.337 176.600 -0.030 0.000 1.002 15 E CA -0.716 55.644 56.400 -0.067 0.000 0.864 15 E CB 0.969 30.613 29.700 -0.095 0.000 1.573 15 E HN 0.593 nan 8.360 nan 0.000 0.456 16 D N -0.470 119.920 120.400 -0.017 0.000 2.739 16 D HA -0.143 4.497 4.640 0.001 0.000 0.240 16 D C -1.349 174.946 176.300 -0.007 0.000 1.114 16 D CA 0.726 54.720 54.000 -0.009 0.000 0.695 16 D CB -1.261 39.531 40.800 -0.013 0.000 1.078 16 D HN 0.488 nan 8.370 nan 0.000 0.434 17 I N 0.469 121.040 120.570 0.001 0.000 2.537 17 I HA 0.298 4.468 4.170 0.001 0.000 0.276 17 I C -2.118 173.998 176.117 -0.001 0.000 1.063 17 I CA -2.072 59.228 61.300 0.000 0.000 1.144 17 I CB 1.669 39.676 38.000 0.010 0.000 1.252 17 I HN -0.125 nan 8.210 nan 0.000 0.480 18 P HA -0.037 nan 4.420 nan 0.000 0.255 18 P C 0.957 178.205 177.300 -0.087 0.000 1.173 18 P CA 0.900 63.973 63.100 -0.045 0.000 0.780 18 P CB 0.236 31.912 31.700 -0.041 0.000 0.758 19 G N 3.338 112.027 108.800 -0.184 0.000 2.198 19 G HA2 -0.216 3.744 3.960 0.001 0.000 0.260 19 G HA3 -0.216 3.744 3.960 0.001 0.000 0.260 19 G C 0.478 175.319 174.900 -0.099 0.000 1.025 19 G CA -0.173 44.668 45.100 -0.432 0.000 0.769 19 G HN 0.838 nan 8.290 nan 0.000 0.507 20 A N -0.665 122.206 122.820 0.084 0.000 2.589 20 A HA 0.369 4.690 4.320 0.001 0.000 0.265 20 A C 0.791 178.552 177.584 0.295 0.000 0.973 20 A CA 1.737 53.880 52.037 0.177 0.000 0.902 20 A CB 0.140 19.252 19.000 0.186 0.000 0.846 20 A HN 0.610 nan 8.150 nan 0.000 0.489 21 E N 0.769 121.071 120.200 0.171 0.000 2.442 21 E HA 0.518 4.868 4.350 0.001 0.000 0.271 21 E C 0.523 177.165 176.600 0.069 0.000 1.002 21 E CA 0.018 56.518 56.400 0.166 0.000 0.864 21 E CB 1.537 31.340 29.700 0.171 0.000 1.573 21 E HN 1.645 nan 8.360 nan 0.000 0.456 22 G N 2.921 111.761 108.800 0.066 0.000 2.412 22 G HA2 -0.191 3.770 3.960 0.001 0.000 0.297 22 G HA3 -0.191 3.770 3.960 0.001 0.000 0.297 22 G C -2.251 172.604 174.900 -0.075 0.000 0.965 22 G CA 0.236 45.341 45.100 0.008 0.000 1.134 22 G HN 0.137 nan 8.290 nan 0.000 0.511 23 P HA 0.455 nan 4.420 nan 0.000 0.271 23 P C -0.071 177.042 177.300 -0.311 0.000 1.216 23 P CA 0.008 63.021 63.100 -0.144 0.000 0.771 23 P CB 2.183 34.026 31.700 0.238 0.000 0.864 24 V N 4.194 123.821 119.914 -0.478 0.000 3.147 24 V HA 0.534 4.654 4.120 0.001 0.000 0.299 24 V C -1.749 174.237 176.094 -0.180 0.000 1.302 24 V CA -0.739 61.286 62.300 -0.458 0.000 1.015 24 V CB 2.006 33.649 31.823 -0.300 0.000 1.086 24 V HN 0.261 nan 8.190 nan 0.000 0.437 25 F N 3.797 123.886 119.950 0.233 0.000 2.495 25 F HA 0.635 5.163 4.527 0.001 0.000 0.327 25 F C 0.265 176.226 175.800 0.268 0.000 1.103 25 F CA -0.417 57.778 58.000 0.325 0.000 0.949 25 F CB 1.717 40.915 39.000 0.331 0.000 1.142 25 F HN 0.783 nan 8.300 nan 0.000 0.457 26 D N 1.328 122.001 120.400 0.455 0.000 2.511 26 D HA 0.208 4.848 4.640 0.001 0.000 0.276 26 D C 0.516 176.972 176.300 0.260 0.000 1.220 26 D CA -0.499 53.682 54.000 0.300 0.000 1.077 26 D CB 0.566 41.522 40.800 0.260 0.000 1.126 26 D HN 0.441 nan 8.370 nan 0.000 0.583 27 K N -1.069 119.434 120.400 0.173 0.000 2.362 27 K HA -0.004 4.316 4.320 0.001 0.000 0.200 27 K C 0.946 177.618 176.600 0.120 0.000 1.046 27 K CA 0.703 57.064 56.287 0.122 0.000 0.952 27 K CB -0.133 32.412 32.500 0.074 0.000 0.753 27 K HN 0.305 nan 8.250 nan 0.000 0.466 28 N N -0.301 118.488 118.700 0.148 0.000 2.336 28 N HA 0.015 4.755 4.740 0.001 0.000 0.189 28 N C 0.893 176.491 175.510 0.147 0.000 1.113 28 N CA 0.905 54.031 53.050 0.126 0.000 0.858 28 N CB 1.308 39.867 38.487 0.120 0.000 0.970 28 N HN 0.351 nan 8.380 nan 0.000 0.471 29 G N 0.719 109.646 108.800 0.211 0.000 2.157 29 G HA2 -0.207 3.753 3.960 0.001 0.000 0.239 29 G HA3 -0.207 3.753 3.960 0.001 0.000 0.239 29 G C -0.396 174.729 174.900 0.375 0.000 0.982 29 G CA -0.237 45.015 45.100 0.254 0.000 0.650 29 G HN 0.233 nan 8.290 nan 0.000 0.527 30 D N -0.316 120.265 120.400 0.302 0.000 2.341 30 D HA 0.497 5.138 4.640 0.001 0.000 0.245 30 D C -0.169 176.197 176.300 0.111 0.000 1.106 30 D CA 0.084 54.174 54.000 0.151 0.000 0.905 30 D CB 0.964 41.777 40.800 0.022 0.000 1.202 30 D HN 0.046 nan 8.370 nan 0.000 0.426 31 F N 2.403 122.108 119.950 -0.408 0.000 2.436 31 F HA 0.352 4.879 4.527 0.001 0.000 0.340 31 F C -1.154 174.231 175.800 -0.693 0.000 1.113 31 F CA -0.647 56.927 58.000 -0.709 0.000 1.022 31 F CB 0.522 39.032 39.000 -0.817 0.000 1.128 31 F HN 0.158 nan 8.300 nan 0.000 0.466 32 Y N 5.953 125.663 120.300 -0.982 0.000 2.536 32 Y HA 0.707 5.257 4.550 0.001 0.000 0.347 32 Y C -0.223 175.124 175.900 -0.922 0.000 1.000 32 Y CA -1.282 56.381 58.100 -0.727 0.000 1.051 32 Y CB 1.801 40.028 38.460 -0.388 0.000 1.259 32 Y HN 0.566 nan 8.280 nan 0.000 0.468 33 I N -0.589 119.740 120.570 -0.401 0.000 3.102 33 I HA 0.899 5.070 4.170 0.001 0.000 0.310 33 I C -1.338 174.696 176.117 -0.138 0.000 1.246 33 I CA -1.527 59.592 61.300 -0.301 0.000 0.979 33 I CB 2.275 40.117 38.000 -0.263 0.000 1.267 33 I HN 0.380 nan 8.210 nan 0.000 0.451 34 V N 0.285 120.148 119.914 -0.084 0.000 2.815 34 V HA 0.963 5.083 4.120 0.001 0.000 0.314 34 V C -0.009 176.066 176.094 -0.032 0.000 1.064 34 V CA -0.489 61.776 62.300 -0.059 0.000 0.952 34 V CB 1.457 33.246 31.823 -0.056 0.000 1.020 34 V HN 1.116 nan 8.190 nan 0.000 0.439 35 A N 3.804 126.598 122.820 -0.042 0.000 2.664 35 A HA 0.723 5.043 4.320 0.001 0.000 0.338 35 A C -1.466 176.088 177.584 -0.050 0.000 1.280 35 A CA -1.392 50.623 52.037 -0.038 0.000 0.809 35 A CB 0.694 19.669 19.000 -0.040 0.000 1.114 35 A HN 0.753 nan 8.150 nan 0.000 0.479 36 P HA -0.124 nan 4.420 nan 0.000 0.223 36 P C 0.521 177.782 177.300 -0.064 0.000 1.151 36 P CA 1.121 64.190 63.100 -0.052 0.000 0.787 36 P CB 0.388 32.075 31.700 -0.022 0.000 0.788 37 E N -0.337 119.823 120.200 -0.066 0.000 2.437 37 E HA 0.122 4.472 4.350 0.001 0.000 0.189 37 E C 0.023 176.591 176.600 -0.053 0.000 1.054 37 E CA -0.286 56.076 56.400 -0.062 0.000 0.874 37 E CB 0.293 29.950 29.700 -0.071 0.000 1.011 37 E HN 0.062 nan 8.360 nan 0.000 0.474 38 V N 2.187 122.068 119.914 -0.055 0.000 2.555 38 V HA 0.054 4.174 4.120 0.001 0.000 0.286 38 V C 0.266 176.330 176.094 -0.049 0.000 1.044 38 V CA 0.469 62.741 62.300 -0.047 0.000 1.026 38 V CB 0.857 32.651 31.823 -0.048 0.000 0.981 38 V HN 0.141 nan 8.190 nan 0.000 0.480 39 E N 3.026 123.202 120.200 -0.040 0.000 2.317 39 E HA 0.681 5.031 4.350 0.001 0.000 0.270 39 E C -1.615 174.966 176.600 -0.032 0.000 0.885 39 E CA -0.756 55.621 56.400 -0.039 0.000 0.760 39 E CB 2.795 32.475 29.700 -0.032 0.000 1.227 39 E HN 0.403 nan 8.360 nan 0.000 0.434 40 V N 2.639 122.532 119.914 -0.034 0.000 2.443 40 V HA 0.217 4.337 4.120 0.001 0.000 0.293 40 V C -0.037 176.040 176.094 -0.028 0.000 1.021 40 V CA -0.687 61.595 62.300 -0.030 0.000 0.848 40 V CB 0.986 32.789 31.823 -0.033 0.000 0.998 40 V HN 0.886 nan 8.190 nan 0.000 0.424 41 N N 3.740 122.427 118.700 -0.021 0.000 2.725 41 N HA -0.239 4.502 4.740 0.001 0.000 0.249 41 N C 1.104 176.604 175.510 -0.017 0.000 1.103 41 N CA 0.513 53.552 53.050 -0.019 0.000 0.707 41 N CB -0.748 37.726 38.487 -0.023 0.000 1.043 41 N HN 1.411 nan 8.380 nan 0.000 0.553 42 G N -1.258 107.533 108.800 -0.015 0.000 2.179 42 G HA2 -0.348 3.613 3.960 0.001 0.000 0.260 42 G HA3 -0.348 3.613 3.960 0.001 0.000 0.260 42 G C 0.012 174.903 174.900 -0.015 0.000 0.977 42 G CA 1.029 46.123 45.100 -0.010 0.000 0.641 42 G HN 0.361 nan 8.290 nan 0.000 0.533 43 K N 0.692 121.076 120.400 -0.026 0.000 2.203 43 K HA 0.646 4.966 4.320 0.001 0.000 0.251 43 K C -2.521 174.049 176.600 -0.050 0.000 0.944 43 K CA -2.348 53.918 56.287 -0.035 0.000 0.829 43 K CB 1.376 33.852 32.500 -0.041 0.000 1.125 43 K HN -0.049 nan 8.250 nan 0.000 0.430 44 P HA 0.029 nan 4.420 nan 0.000 0.264 44 P C -0.906 176.350 177.300 -0.073 0.000 1.183 44 P CA 0.177 63.224 63.100 -0.089 0.000 0.763 44 P CB 0.626 32.249 31.700 -0.129 0.000 0.807 45 A N 3.256 126.032 122.820 -0.074 0.000 3.165 45 A HA 0.498 4.818 4.320 0.001 0.000 0.212 45 A C 0.705 178.242 177.584 -0.078 0.000 0.935 45 A CA -0.178 51.816 52.037 -0.070 0.000 1.100 45 A CB -0.370 18.596 19.000 -0.056 0.000 1.260 45 A HN 0.576 nan 8.150 nan 0.000 0.532 46 G N 0.215 108.960 108.800 -0.092 0.000 2.562 46 G HA2 0.413 4.373 3.960 0.001 0.000 0.233 46 G HA3 0.413 4.373 3.960 0.001 0.000 0.233 46 G C -0.141 174.697 174.900 -0.103 0.000 1.266 46 G CA 0.182 45.225 45.100 -0.094 0.000 0.852 46 G HN 0.594 nan 8.290 nan 0.000 0.581 47 E N -0.257 119.889 120.200 -0.089 0.000 2.336 47 E HA 0.522 4.872 4.350 0.001 0.000 0.267 47 E C -0.810 175.739 176.600 -0.086 0.000 0.906 47 E CA -0.777 55.570 56.400 -0.089 0.000 0.781 47 E CB 2.563 32.224 29.700 -0.065 0.000 1.261 47 E HN 0.337 nan 8.360 nan 0.000 0.436 48 I N 2.354 122.874 120.570 -0.083 0.000 2.406 48 I HA 0.309 4.479 4.170 0.001 0.000 0.290 48 I C -1.162 174.941 176.117 -0.023 0.000 0.999 48 I CA -0.734 60.527 61.300 -0.065 0.000 1.124 48 I CB 0.807 38.754 38.000 -0.088 0.000 1.289 48 I HN 0.176 nan 8.210 nan 0.000 0.441 49 L N 6.069 127.280 121.223 -0.019 0.000 2.341 49 L HA 0.601 4.941 4.340 0.001 0.000 0.267 49 L C -0.127 176.708 176.870 -0.059 0.000 1.009 49 L CA -0.557 54.266 54.840 -0.029 0.000 0.819 49 L CB 1.572 43.594 42.059 -0.061 0.000 1.323 49 L HN 0.494 nan 8.230 nan 0.000 0.425 50 R N 2.011 122.433 120.500 -0.129 0.000 2.393 50 R HA 0.707 5.048 4.340 0.001 0.000 0.310 50 R C -1.357 174.797 176.300 -0.243 0.000 0.968 50 R CA -0.584 55.286 56.100 -0.383 0.000 0.867 50 R CB 0.963 31.041 30.300 -0.369 0.000 1.124 50 R HN 0.501 nan 8.270 nan 0.000 0.450 51 I N 3.202 123.627 120.570 -0.242 0.000 2.404 51 I HA 0.188 4.359 4.170 0.001 0.000 0.293 51 I C -0.271 175.831 176.117 -0.024 0.000 0.992 51 I CA -0.705 60.559 61.300 -0.059 0.000 1.149 51 I CB 1.589 39.646 38.000 0.096 0.000 1.315 51 I HN 0.670 nan 8.210 nan 0.000 0.446 52 D N 6.339 126.734 120.400 -0.009 0.000 2.339 52 D HA 0.183 4.824 4.640 0.001 0.000 0.241 52 D C 1.021 177.342 176.300 0.035 0.000 1.183 52 D CA -0.217 53.786 54.000 0.004 0.000 0.859 52 D CB 1.231 42.031 40.800 -0.000 0.000 1.067 52 D HN 0.438 nan 8.370 nan 0.000 0.484 53 L N 3.610 124.861 121.223 0.048 0.000 2.362 53 L HA -0.117 4.223 4.340 0.001 0.000 0.219 53 L C 2.209 179.118 176.870 0.066 0.000 1.134 53 L CA 0.731 55.611 54.840 0.068 0.000 0.807 53 L CB -0.055 42.049 42.059 0.076 0.000 0.927 53 L HN 0.296 nan 8.230 nan 0.000 0.447 54 K N -0.350 120.079 120.400 0.048 0.000 2.076 54 K HA -0.058 4.262 4.320 0.001 0.000 0.204 54 K C 1.961 178.579 176.600 0.030 0.000 1.051 54 K CA 1.788 58.098 56.287 0.039 0.000 0.949 54 K CB -0.104 32.414 32.500 0.031 0.000 0.726 54 K HN 0.373 nan 8.250 nan 0.000 0.443 55 T N -4.039 110.529 114.554 0.024 0.000 2.969 55 T HA 0.247 4.598 4.350 0.001 0.000 0.250 55 T C 1.424 176.131 174.700 0.012 0.000 1.021 55 T CA 0.409 62.518 62.100 0.015 0.000 1.003 55 T CB 0.862 69.736 68.868 0.009 0.000 1.040 55 T HN 0.307 nan 8.240 nan 0.000 0.492 56 G N 1.881 110.693 108.800 0.020 0.000 2.157 56 G HA2 -0.237 3.723 3.960 0.001 0.000 0.248 56 G HA3 -0.237 3.723 3.960 0.001 0.000 0.248 56 G C -0.037 174.868 174.900 0.008 0.000 0.979 56 G CA 0.079 45.190 45.100 0.019 0.000 0.650 56 G HN 0.673 nan 8.290 nan 0.000 0.529 57 K N 0.668 121.069 120.400 0.003 0.000 2.382 57 K HA 0.377 4.698 4.320 0.001 0.000 0.275 57 K C 0.450 177.042 176.600 -0.013 0.000 1.009 57 K CA 0.269 56.552 56.287 -0.006 0.000 0.970 57 K CB 0.596 33.092 32.500 -0.007 0.000 0.934 57 K HN 0.264 nan 8.250 nan 0.000 0.479 58 K N 1.313 121.703 120.400 -0.018 0.000 2.156 58 K HA 0.331 4.652 4.320 0.001 0.000 0.254 58 K C -0.697 175.885 176.600 -0.030 0.000 0.950 58 K CA -0.593 55.677 56.287 -0.028 0.000 0.849 58 K CB 1.921 34.406 32.500 -0.025 0.000 1.100 58 K HN 0.394 nan 8.250 nan 0.000 0.434 59 T N 1.068 115.598 114.554 -0.040 0.000 2.937 59 T HA 0.185 4.536 4.350 0.001 0.000 0.297 59 T C -0.719 173.965 174.700 -0.026 0.000 0.991 59 T CA -0.697 61.386 62.100 -0.030 0.000 0.990 59 T CB 1.309 70.159 68.868 -0.030 0.000 0.991 59 T HN 0.175 nan 8.240 nan 0.000 0.440 60 V N 5.553 125.456 119.914 -0.018 0.000 2.427 60 V HA 0.218 4.339 4.120 0.001 0.000 0.268 60 V C 1.514 177.606 176.094 -0.002 0.000 1.046 60 V CA -0.094 62.196 62.300 -0.016 0.000 0.970 60 V CB 0.143 31.952 31.823 -0.023 0.000 1.001 60 V HN 0.916 nan 8.190 nan 0.000 0.476 61 I N 1.622 122.200 120.570 0.012 0.000 3.462 61 I HA 0.359 4.529 4.170 0.001 0.000 0.290 61 I C 0.686 176.811 176.117 0.014 0.000 1.236 61 I CA 0.406 61.724 61.300 0.030 0.000 1.418 61 I CB 0.526 38.574 38.000 0.080 0.000 1.102 61 I HN 0.596 nan 8.210 nan 0.000 0.441 62 C N 1.309 120.597 119.300 -0.021 0.000 3.006 62 C HA 0.468 4.928 4.460 0.001 0.000 0.359 62 C C -0.917 174.002 174.990 -0.119 0.000 1.103 62 C CA -0.745 58.237 59.018 -0.061 0.000 1.286 62 C CB 1.651 29.336 27.740 -0.091 0.000 1.694 62 C HN 0.421 nan 8.230 nan 0.000 0.511 63 K N 5.681 126.000 120.400 -0.134 0.000 2.624 63 K HA 0.381 4.701 4.320 0.001 0.000 0.200 63 K C -2.317 174.138 176.600 -0.242 0.000 1.036 63 K CA -1.103 55.094 56.287 -0.149 0.000 1.029 63 K CB 1.028 33.481 32.500 -0.079 0.000 1.317 63 K HN 0.653 nan 8.250 nan 0.000 0.555 64 P HA -0.057 nan 4.420 nan 0.000 0.264 64 P C -1.120 175.995 177.300 -0.309 0.000 1.183 64 P CA 0.271 62.917 63.100 -0.757 0.000 0.763 64 P CB 0.823 32.029 31.700 -0.823 0.000 0.807 65 E N 1.616 121.759 120.200 -0.095 0.000 2.354 65 E HA 0.516 4.867 4.350 0.001 0.000 0.283 65 E C -1.803 174.932 176.600 0.227 0.000 0.938 65 E CA -1.099 55.345 56.400 0.073 0.000 0.777 65 E CB 1.167 30.898 29.700 0.051 0.000 1.222 65 E HN 0.043 nan 8.360 nan 0.000 0.423 66 V N 3.531 123.557 119.914 0.188 0.000 2.443 66 V HA 0.411 4.532 4.120 0.001 0.000 0.293 66 V C -0.252 175.964 176.094 0.204 0.000 1.021 66 V CA -1.064 61.349 62.300 0.187 0.000 0.848 66 V CB 1.138 33.056 31.823 0.158 0.000 0.998 66 V HN 0.851 nan 8.190 nan 0.000 0.424 67 N N 4.011 122.796 118.700 0.142 0.000 2.735 67 N HA -0.217 4.524 4.740 0.001 0.000 0.248 67 N C 1.163 176.717 175.510 0.074 0.000 1.083 67 N CA 1.420 54.551 53.050 0.135 0.000 0.703 67 N CB -1.021 37.587 38.487 0.201 0.000 1.005 67 N HN 1.574 nan 8.380 nan 0.000 0.550 68 G N -1.869 106.928 108.800 -0.004 0.000 2.179 68 G HA2 -0.360 3.600 3.960 0.001 0.000 0.260 68 G HA3 -0.360 3.600 3.960 0.001 0.000 0.260 68 G C -0.288 174.437 174.900 -0.291 0.000 0.977 68 G CA 0.445 45.447 45.100 -0.162 0.000 0.641 68 G HN 0.463 nan 8.290 nan 0.000 0.533 69 Y N 1.462 121.760 120.300 -0.004 0.000 2.385 69 Y HA 0.545 5.096 4.550 0.001 0.000 0.341 69 Y C 1.264 177.144 175.900 -0.034 0.000 0.965 69 Y CA -0.153 57.935 58.100 -0.019 0.000 1.180 69 Y CB 1.388 39.840 38.460 -0.014 0.000 1.139 69 Y HN 0.294 nan 8.280 nan 0.000 0.502 70 G N 1.510 110.339 108.800 0.048 0.000 2.569 70 G HA2 0.432 4.393 3.960 0.001 0.000 0.249 70 G HA3 0.432 4.393 3.960 0.001 0.000 0.249 70 G C 0.282 175.163 174.900 -0.032 0.000 1.216 70 G CA -0.165 44.926 45.100 -0.014 0.000 0.845 70 G HN 0.817 nan 8.290 nan 0.000 0.568 71 G N -1.197 107.551 108.800 -0.086 0.000 2.511 71 G HA2 0.537 4.498 3.960 0.001 0.000 0.316 71 G HA3 0.537 4.498 3.960 0.001 0.000 0.316 71 G C -0.406 174.420 174.900 -0.123 0.000 1.210 71 G CA -0.802 44.232 45.100 -0.109 0.000 0.969 71 G HN 0.587 nan 8.290 nan 0.000 0.492 72 I N 2.105 122.602 120.570 -0.120 0.000 2.862 72 I HA 0.214 4.384 4.170 0.001 0.000 0.285 72 I C -2.252 173.818 176.117 -0.077 0.000 1.339 72 I CA -1.667 59.567 61.300 -0.110 0.000 1.002 72 I CB 1.952 39.866 38.000 -0.144 0.000 1.618 72 I HN 0.220 nan 8.210 nan 0.000 0.593 73 P HA 0.073 nan 4.420 nan 0.000 0.267 73 P C 0.257 177.532 177.300 -0.041 0.000 1.209 73 P CA 0.261 63.314 63.100 -0.079 0.000 0.763 73 P CB 2.116 33.751 31.700 -0.109 0.000 0.816 74 A N 3.163 125.970 122.820 -0.021 0.000 2.263 74 A HA 0.543 4.864 4.320 0.001 0.000 0.200 74 A C 0.845 178.444 177.584 0.025 0.000 1.428 74 A CA 0.581 52.628 52.037 0.018 0.000 1.050 74 A CB 0.227 19.253 19.000 0.043 0.000 1.226 74 A HN 0.610 nan 8.150 nan 0.000 0.501 75 G N -1.294 107.507 108.800 0.002 0.000 2.696 75 G HA2 0.513 4.474 3.960 0.001 0.000 0.295 75 G HA3 0.513 4.474 3.960 0.001 0.000 0.295 75 G C -1.170 173.725 174.900 -0.008 0.000 1.398 75 G CA -0.277 44.829 45.100 0.010 0.000 0.920 75 G HN 0.389 nan 8.290 nan 0.000 0.492 76 C N 0.100 119.398 119.300 -0.003 0.000 3.090 76 C HA 0.896 5.356 4.460 0.001 0.000 0.305 76 C C -0.929 174.096 174.990 0.059 0.000 1.292 76 C CA -0.921 58.097 59.018 0.001 0.000 1.482 76 C CB 2.147 29.849 27.740 -0.063 0.000 1.897 76 C HN 0.720 nan 8.230 nan 0.000 0.469 77 Q N 0.410 120.295 119.800 0.141 0.000 2.340 77 Q HA 0.362 4.702 4.340 0.001 0.000 0.276 77 Q C -1.182 175.067 176.000 0.414 0.000 1.048 77 Q CA -0.200 55.778 55.803 0.291 0.000 0.832 77 Q CB 2.147 31.033 28.738 0.246 0.000 1.373 77 Q HN 0.943 nan 8.270 nan 0.000 0.409 78 C N 1.752 121.307 119.300 0.426 0.000 2.365 78 C HA 0.430 4.890 4.460 0.001 0.000 0.351 78 C C 0.354 175.607 174.990 0.437 0.000 1.240 78 C CA -0.106 59.128 59.018 0.360 0.000 2.062 78 C CB 0.539 28.427 27.740 0.246 0.000 2.387 78 C HN 0.782 nan 8.230 nan 0.000 0.537 79 D N 1.900 122.544 120.400 0.406 0.000 2.358 79 D HA 0.214 4.855 4.640 0.001 0.000 0.244 79 D C 1.005 177.288 176.300 -0.027 0.000 1.163 79 D CA -0.112 54.042 54.000 0.257 0.000 0.945 79 D CB 0.697 41.776 40.800 0.466 0.000 1.152 79 D HN 0.700 nan 8.370 nan 0.000 0.451 80 R N 0.562 120.892 120.500 -0.283 0.000 2.062 80 R HA -0.004 4.336 4.340 0.001 0.000 0.218 80 R C 0.810 176.987 176.300 -0.205 0.000 1.161 80 R CA 0.468 56.297 56.100 -0.452 0.000 0.994 80 R CB 0.009 29.648 30.300 -1.102 0.000 0.888 80 R HN 0.439 nan 8.270 nan 0.000 0.442 81 D N 0.483 120.806 120.400 -0.128 0.000 2.350 81 D HA 0.032 4.672 4.640 0.001 0.000 0.216 81 D C -0.121 176.190 176.300 0.017 0.000 0.968 81 D CA 0.786 54.763 54.000 -0.039 0.000 0.894 81 D CB 0.526 41.323 40.800 -0.005 0.000 0.909 81 D HN 0.281 nan 8.370 nan 0.000 0.520 82 A N 0.198 123.041 122.820 0.038 0.000 2.549 82 A HA 0.317 4.637 4.320 0.001 0.000 0.297 82 A C -0.610 177.010 177.584 0.058 0.000 1.061 82 A CA -0.726 51.344 52.037 0.054 0.000 0.690 82 A CB 1.107 20.151 19.000 0.073 0.000 1.287 82 A HN -0.018 nan 8.150 nan 0.000 0.402 83 N N 1.789 120.517 118.700 0.047 0.000 2.739 83 N HA 0.166 4.906 4.740 0.001 0.000 0.266 83 N C -0.393 175.133 175.510 0.027 0.000 1.168 83 N CA 0.089 53.169 53.050 0.049 0.000 1.055 83 N CB 0.053 38.572 38.487 0.053 0.000 1.393 83 N HN 0.718 nan 8.380 nan 0.000 0.514 84 Q N 2.131 121.954 119.800 0.038 0.000 2.456 84 Q HA 0.461 4.802 4.340 0.001 0.000 0.284 84 Q C -1.441 174.559 176.000 -0.002 0.000 1.061 84 Q CA -0.959 54.828 55.803 -0.026 0.000 0.799 84 Q CB 1.581 30.285 28.738 -0.056 0.000 1.445 84 Q HN 0.223 nan 8.270 nan 0.000 0.411 85 L N 1.586 122.741 121.223 -0.113 0.000 2.317 85 L HA 0.548 4.888 4.340 0.001 0.000 0.281 85 L C -0.975 175.824 176.870 -0.118 0.000 1.024 85 L CA -0.801 54.004 54.840 -0.059 0.000 0.810 85 L CB 0.924 42.862 42.059 -0.201 0.000 1.240 85 L HN 0.582 nan 8.230 nan 0.000 0.427 86 F N 2.200 122.171 119.950 0.036 0.000 2.410 86 F HA 0.453 4.980 4.527 0.001 0.000 0.349 86 F C 0.065 175.823 175.800 -0.070 0.000 1.117 86 F CA -0.502 57.489 58.000 -0.015 0.000 1.104 86 F CB 1.726 40.717 39.000 -0.014 0.000 1.122 86 F HN -0.000 nan 8.300 nan 0.000 0.483 87 V N 3.615 123.530 119.914 0.002 0.000 2.444 87 V HA 0.637 4.758 4.120 0.001 0.000 0.294 87 V C -0.117 175.947 176.094 -0.051 0.000 1.022 87 V CA -1.159 61.117 62.300 -0.040 0.000 0.850 87 V CB 1.447 33.213 31.823 -0.095 0.000 0.992 87 V HN 0.856 nan 8.190 nan 0.000 0.426 88 A N 3.479 126.274 122.820 -0.043 0.000 2.354 88 A HA 0.536 4.856 4.320 0.001 0.000 0.281 88 A C -0.201 177.350 177.584 -0.053 0.000 1.174 88 A CA -0.112 51.893 52.037 -0.053 0.000 0.828 88 A CB 0.191 19.167 19.000 -0.040 0.000 1.099 88 A HN 0.810 nan 8.150 nan 0.000 0.516 89 D N 3.141 123.504 120.400 -0.062 0.000 2.502 89 D HA 0.290 4.931 4.640 0.001 0.000 0.249 89 D C 0.803 177.085 176.300 -0.030 0.000 1.092 89 D CA -0.523 53.442 54.000 -0.059 0.000 0.839 89 D CB 1.146 41.896 40.800 -0.085 0.000 1.264 89 D HN 0.390 nan 8.370 nan 0.000 0.511 90 M N 2.480 122.079 119.600 -0.002 0.000 2.460 90 M HA -0.064 4.417 4.480 0.001 0.000 0.263 90 M C 1.361 177.717 176.300 0.094 0.000 1.071 90 M CA 1.026 56.371 55.300 0.074 0.000 1.096 90 M CB -0.197 32.492 32.600 0.148 0.000 1.408 90 M HN 0.301 nan 8.290 nan 0.000 0.463 91 R N -0.642 119.854 120.500 -0.006 0.000 2.257 91 R HA 0.299 4.639 4.340 0.001 0.000 0.195 91 R C 1.827 178.111 176.300 -0.027 0.000 0.921 91 R CA 0.510 56.601 56.100 -0.015 0.000 1.069 91 R CB 0.063 30.311 30.300 -0.085 0.000 1.115 91 R HN 0.360 nan 8.270 nan 0.000 0.571 92 L N -0.552 120.645 121.223 -0.042 0.000 2.616 92 L HA 0.280 4.620 4.340 0.001 0.000 0.229 92 L C 1.174 178.005 176.870 -0.065 0.000 1.110 92 L CA 0.440 55.252 54.840 -0.046 0.000 0.884 92 L CB 0.243 42.279 42.059 -0.039 0.000 1.115 92 L HN 0.326 nan 8.230 nan 0.000 0.481 93 G N 1.142 109.898 108.800 -0.074 0.000 2.848 93 G HA2 -0.273 3.687 3.960 0.001 0.000 0.246 93 G HA3 -0.273 3.687 3.960 0.001 0.000 0.246 93 G C -0.871 173.949 174.900 -0.134 0.000 1.374 93 G CA -0.094 44.935 45.100 -0.117 0.000 0.982 93 G HN -0.006 nan 8.290 nan 0.000 0.563 94 L N 1.387 122.508 121.223 -0.170 0.000 2.333 94 L HA 0.847 5.187 4.340 0.001 0.000 0.280 94 L C -0.200 176.585 176.870 -0.143 0.000 1.004 94 L CA -0.673 54.065 54.840 -0.170 0.000 0.820 94 L CB 1.273 43.174 42.059 -0.264 0.000 1.247 94 L HN 0.624 nan 8.230 nan 0.000 0.416 95 L N 5.074 126.230 121.223 -0.112 0.000 2.319 95 L HA 0.735 5.076 4.340 0.001 0.000 0.267 95 L C -0.918 175.837 176.870 -0.191 0.000 1.011 95 L CA -1.205 53.578 54.840 -0.094 0.000 0.818 95 L CB 2.147 44.173 42.059 -0.054 0.000 1.316 95 L HN 0.222 nan 8.230 nan 0.000 0.432 96 V N 2.318 122.100 119.914 -0.221 0.000 2.407 96 V HA 0.418 4.539 4.120 0.001 0.000 0.291 96 V C -0.265 175.711 176.094 -0.197 0.000 1.018 96 V CA -0.558 61.485 62.300 -0.429 0.000 0.842 96 V CB 2.041 33.545 31.823 -0.531 0.000 0.996 96 V HN 0.425 nan 8.190 nan 0.000 0.426 97 V N 4.927 124.724 119.914 -0.195 0.000 2.459 97 V HA 0.489 4.609 4.120 0.001 0.000 0.295 97 V C -0.208 175.819 176.094 -0.113 0.000 1.029 97 V CA -0.790 61.457 62.300 -0.090 0.000 0.874 97 V CB 1.846 33.605 31.823 -0.107 0.000 0.985 97 V HN 0.773 nan 8.190 nan 0.000 0.438 98 Q N 1.570 121.338 119.800 -0.055 0.000 2.260 98 Q HA 0.275 4.616 4.340 0.001 0.000 0.238 98 Q C 1.393 177.370 176.000 -0.039 0.000 0.948 98 Q CA 0.070 55.844 55.803 -0.049 0.000 0.895 98 Q CB 1.276 30.000 28.738 -0.023 0.000 1.218 98 Q HN 0.972 nan 8.270 nan 0.000 0.470 99 T N -2.590 111.951 114.554 -0.022 0.000 3.051 99 T HA -0.136 4.214 4.350 0.001 0.000 0.269 99 T C 0.787 175.525 174.700 0.064 0.000 1.127 99 T CA 1.284 63.404 62.100 0.032 0.000 1.107 99 T CB -0.039 68.883 68.868 0.091 0.000 0.898 99 T HN 0.609 nan 8.240 nan 0.000 0.517 100 D N 0.710 121.133 120.400 0.038 0.000 2.340 100 D HA 0.192 4.833 4.640 0.001 0.000 0.220 100 D C 1.685 178.011 176.300 0.042 0.000 1.039 100 D CA 0.683 54.706 54.000 0.039 0.000 0.866 100 D CB -0.536 40.280 40.800 0.026 0.000 0.913 100 D HN 0.583 nan 8.370 nan 0.000 0.523 101 G N 0.365 109.192 108.800 0.045 0.000 2.213 101 G HA2 -0.255 3.705 3.960 0.001 0.000 0.226 101 G HA3 -0.255 3.705 3.960 0.001 0.000 0.226 101 G C 0.522 175.492 174.900 0.117 0.000 0.992 101 G CA 0.312 45.449 45.100 0.062 0.000 0.632 101 G HN 0.736 nan 8.290 nan 0.000 0.511 102 T N 0.001 114.605 114.554 0.084 0.000 2.913 102 T HA 0.661 5.011 4.350 0.001 0.000 0.297 102 T C -0.039 174.741 174.700 0.133 0.000 1.029 102 T CA 0.342 62.490 62.100 0.080 0.000 1.104 102 T CB 1.525 70.383 68.868 -0.017 0.000 0.964 102 T HN 1.555 nan 8.240 nan 0.000 0.532 103 F N -1.348 118.559 119.950 -0.072 0.000 2.664 103 F HA 0.869 5.396 4.527 0.001 0.000 0.317 103 F C -0.819 174.927 175.800 -0.090 0.000 1.108 103 F CA -1.496 56.446 58.000 -0.096 0.000 0.957 103 F CB 1.742 40.683 39.000 -0.099 0.000 1.365 103 F HN 0.795 nan 8.300 nan 0.000 0.475 104 E N 0.628 120.783 120.200 -0.075 0.000 2.331 104 E HA 0.228 4.578 4.350 0.001 0.000 0.275 104 E C -1.775 174.814 176.600 -0.019 0.000 0.895 104 E CA -0.744 55.562 56.400 -0.156 0.000 0.753 104 E CB 2.229 31.845 29.700 -0.140 0.000 1.216 104 E HN 0.827 nan 8.360 nan 0.000 0.434 105 E N 4.973 125.154 120.200 -0.032 0.000 2.259 105 E HA 0.078 4.428 4.350 0.001 0.000 0.281 105 E C 0.737 177.294 176.600 -0.072 0.000 1.037 105 E CA -0.397 55.994 56.400 -0.015 0.000 0.854 105 E CB 0.674 30.371 29.700 -0.005 0.000 1.051 105 E HN 0.531 nan 8.360 nan 0.000 0.409 106 I N 2.786 123.284 120.570 -0.121 0.000 2.277 106 I HA 0.029 4.200 4.170 0.001 0.000 0.243 106 I C 0.876 176.915 176.117 -0.130 0.000 1.094 106 I CA 1.050 62.249 61.300 -0.169 0.000 1.393 106 I CB -0.746 37.036 38.000 -0.363 0.000 1.078 106 I HN 0.524 nan 8.210 nan 0.000 0.417 107 A N -0.185 122.549 122.820 -0.143 0.000 2.589 107 A HA 0.491 4.811 4.320 0.001 0.000 0.296 107 A C 0.366 177.889 177.584 -0.102 0.000 1.062 107 A CA -0.560 51.416 52.037 -0.102 0.000 0.686 107 A CB 1.229 20.167 19.000 -0.103 0.000 1.282 107 A HN 0.094 nan 8.150 nan 0.000 0.404 108 K N 0.103 120.462 120.400 -0.069 0.000 2.354 108 K HA 0.200 4.521 4.320 0.001 0.000 0.194 108 K C -0.071 176.496 176.600 -0.056 0.000 1.045 108 K CA 0.752 57.001 56.287 -0.064 0.000 1.026 108 K CB 0.436 32.908 32.500 -0.046 0.000 0.866 108 K HN 0.580 nan 8.250 nan 0.000 0.530 109 K N 1.264 121.637 120.400 -0.046 0.000 2.508 109 K HA 0.109 4.430 4.320 0.001 0.000 0.260 109 K C -1.372 175.220 176.600 -0.014 0.000 0.949 109 K CA -0.820 55.454 56.287 -0.022 0.000 0.834 109 K CB 1.942 34.437 32.500 -0.008 0.000 1.365 109 K HN -0.042 nan 8.250 nan 0.000 0.437 110 D N -0.523 119.892 120.400 0.024 0.000 2.478 110 D HA 0.012 4.653 4.640 0.001 0.000 0.274 110 D C 1.008 177.339 176.300 0.052 0.000 1.234 110 D CA -0.429 53.607 54.000 0.059 0.000 1.069 110 D CB 0.306 41.212 40.800 0.177 0.000 1.113 110 D HN 0.385 nan 8.370 nan 0.000 0.571 111 S N -1.334 114.402 115.700 0.060 0.000 2.440 111 S HA -0.174 4.296 4.470 0.001 0.000 0.238 111 S C 1.060 175.677 174.600 0.027 0.000 1.010 111 S CA 0.700 58.921 58.200 0.036 0.000 0.972 111 S CB -0.446 62.770 63.200 0.028 0.000 0.774 111 S HN 0.484 nan 8.310 nan 0.000 0.501 112 E N 0.782 121.003 120.200 0.035 0.000 2.463 112 E HA 0.258 4.608 4.350 0.001 0.000 0.193 112 E C 1.332 177.944 176.600 0.019 0.000 1.041 112 E CA 0.459 56.873 56.400 0.023 0.000 0.879 112 E CB -0.080 29.634 29.700 0.022 0.000 0.997 112 E HN 0.690 nan 8.360 nan 0.000 0.478 113 G N 2.078 110.891 108.800 0.021 0.000 2.162 113 G HA2 -0.347 3.613 3.960 0.001 0.000 0.260 113 G HA3 -0.347 3.613 3.960 0.001 0.000 0.260 113 G C 0.292 175.200 174.900 0.014 0.000 0.976 113 G CA 0.254 45.362 45.100 0.013 0.000 0.655 113 G HN 0.237 nan 8.290 nan 0.000 0.533 114 R N -0.130 120.386 120.500 0.026 0.000 2.410 114 R HA 0.607 4.947 4.340 0.001 0.000 0.288 114 R C 0.673 176.990 176.300 0.029 0.000 1.051 114 R CA -0.815 55.302 56.100 0.028 0.000 1.021 114 R CB 0.510 30.835 30.300 0.041 0.000 1.032 114 R HN 0.197 nan 8.270 nan 0.000 0.481 115 R N 1.576 122.084 120.500 0.013 0.000 2.640 115 R HA -0.025 4.315 4.340 0.001 0.000 0.270 115 R C 0.176 176.489 176.300 0.022 0.000 1.024 115 R CA -0.001 56.100 56.100 0.000 0.000 1.085 115 R CB 0.143 30.433 30.300 -0.017 0.000 0.963 115 R HN 0.421 nan 8.270 nan 0.000 0.426 116 M N 1.837 121.427 119.600 -0.016 0.000 2.248 116 M HA 0.027 4.507 4.480 0.001 0.000 0.337 116 M C -0.303 176.002 176.300 0.008 0.000 1.121 116 M CA 0.976 56.248 55.300 -0.047 0.000 1.155 116 M CB 0.650 33.161 32.600 -0.149 0.000 1.514 116 M HN 0.449 nan 8.290 nan 0.000 0.452 117 Q N 1.410 121.257 119.800 0.079 0.000 2.215 117 Q HA 0.595 4.936 4.340 0.001 0.000 0.256 117 Q C -0.107 175.926 176.000 0.055 0.000 0.972 117 Q CA -0.682 55.191 55.803 0.116 0.000 0.889 117 Q CB 1.383 30.260 28.738 0.233 0.000 1.281 117 Q HN 0.958 nan 8.270 nan 0.000 0.456 118 G N 0.374 109.213 108.800 0.065 0.000 2.398 118 G HA2 0.228 4.188 3.960 0.001 0.000 0.246 118 G HA3 0.228 4.188 3.960 0.001 0.000 0.246 118 G C -0.460 174.452 174.900 0.020 0.000 1.289 118 G CA -0.266 44.862 45.100 0.046 0.000 0.869 118 G HN 0.574 nan 8.290 nan 0.000 0.543 119 C N 2.037 121.327 119.300 -0.016 0.000 2.399 119 C HA 0.474 4.935 4.460 0.001 0.000 0.348 119 C C 1.460 176.427 174.990 -0.039 0.000 1.183 119 C CA -0.745 58.254 59.018 -0.033 0.000 2.023 119 C CB 1.887 29.592 27.740 -0.058 0.000 2.361 119 C HN 0.952 nan 8.230 nan 0.000 0.521 120 N N 0.024 118.691 118.700 -0.056 0.000 2.672 120 N HA 0.076 4.816 4.740 0.001 0.000 0.229 120 N C -0.521 174.985 175.510 -0.008 0.000 1.043 120 N CA 0.623 53.652 53.050 -0.034 0.000 0.932 120 N CB 0.532 38.973 38.487 -0.078 0.000 1.500 120 N HN 0.800 nan 8.380 nan 0.000 0.445 121 D N -0.528 119.862 120.400 -0.018 0.000 2.579 121 D HA 0.478 5.118 4.640 0.001 0.000 0.257 121 D C -1.111 175.182 176.300 -0.012 0.000 1.176 121 D CA -0.287 53.714 54.000 0.003 0.000 0.914 121 D CB 2.400 43.215 40.800 0.025 0.000 1.431 121 D HN 0.360 nan 8.370 nan 0.000 0.454 122 C N -0.132 119.166 119.300 -0.003 0.000 3.239 122 C HA 1.033 5.493 4.460 0.001 0.000 0.317 122 C C -1.251 173.736 174.990 -0.005 0.000 1.310 122 C CA -0.859 58.139 59.018 -0.034 0.000 1.371 122 C CB 0.766 28.438 27.740 -0.113 0.000 1.714 122 C HN 0.710 nan 8.230 nan 0.000 0.473 123 A N 1.032 123.849 122.820 -0.005 0.000 2.459 123 A HA 0.786 5.106 4.320 0.001 0.000 0.296 123 A C -1.332 176.314 177.584 0.103 0.000 1.039 123 A CA -0.203 51.885 52.037 0.086 0.000 0.698 123 A CB 0.680 19.754 19.000 0.123 0.000 1.261 123 A HN 0.796 nan 8.150 nan 0.000 0.405 124 F N 1.835 121.876 119.950 0.151 0.000 2.384 124 F HA 0.419 4.947 4.527 0.001 0.000 0.338 124 F C 0.840 176.718 175.800 0.130 0.000 1.103 124 F CA 0.026 58.055 58.000 0.048 0.000 1.157 124 F CB 1.376 40.349 39.000 -0.045 0.000 1.167 124 F HN 0.742 nan 8.300 nan 0.000 0.529 125 D N 0.591 121.209 120.400 0.363 0.000 2.437 125 D HA 0.121 4.761 4.640 0.001 0.000 0.259 125 D C 0.243 176.720 176.300 0.294 0.000 1.118 125 D CA -0.401 53.813 54.000 0.357 0.000 1.017 125 D CB 0.273 41.296 40.800 0.372 0.000 1.120 125 D HN 0.348 nan 8.370 nan 0.000 0.541 126 Y N -0.529 119.979 120.300 0.346 0.000 2.639 126 Y HA 0.013 4.564 4.550 0.001 0.000 0.297 126 Y C 1.386 177.347 175.900 0.102 0.000 1.151 126 Y CA 0.507 58.676 58.100 0.114 0.000 1.335 126 Y CB -0.583 37.806 38.460 -0.118 0.000 0.994 126 Y HN 0.534 nan 8.280 nan 0.000 0.548 127 E N -1.292 119.033 120.200 0.209 0.000 2.479 127 E HA 0.181 4.531 4.350 0.001 0.000 0.193 127 E C 1.605 178.181 176.600 -0.040 0.000 1.049 127 E CA 0.509 56.972 56.400 0.105 0.000 0.870 127 E CB 0.105 29.870 29.700 0.109 0.000 0.944 127 E HN 0.452 nan 8.360 nan 0.000 0.492 128 G N 1.801 110.412 108.800 -0.315 0.000 2.159 128 G HA2 -0.199 3.762 3.960 0.001 0.000 0.227 128 G HA3 -0.199 3.762 3.960 0.001 0.000 0.227 128 G C -0.063 174.712 174.900 -0.207 0.000 0.986 128 G CA -0.391 44.348 45.100 -0.601 0.000 0.651 128 G HN 0.137 nan 8.290 nan 0.000 0.523 129 N N 0.027 118.663 118.700 -0.106 0.000 2.518 129 N HA 0.504 5.244 4.740 0.001 0.000 0.283 129 N C -0.545 174.835 175.510 -0.217 0.000 1.119 129 N CA -0.231 52.691 53.050 -0.213 0.000 0.983 129 N CB 2.012 40.301 38.487 -0.329 0.000 1.139 129 N HN 0.251 nan 8.380 nan 0.000 0.465 130 L N 2.810 123.783 121.223 -0.417 0.000 2.280 130 L HA 0.442 4.782 4.340 0.001 0.000 0.287 130 L C -1.401 175.177 176.870 -0.487 0.000 1.023 130 L CA -0.617 53.895 54.840 -0.546 0.000 0.819 130 L CB 0.392 42.010 42.059 -0.734 0.000 1.212 130 L HN 0.433 nan 8.230 nan 0.000 0.420 131 W N 6.561 127.746 121.300 -0.192 0.000 2.390 131 W HA 0.657 5.318 4.660 0.001 0.000 0.312 131 W C -0.469 175.971 176.519 -0.131 0.000 1.123 131 W CA -0.257 57.009 57.345 -0.131 0.000 1.202 131 W CB 0.798 30.179 29.460 -0.131 0.000 1.251 131 W HN 0.275 nan 8.180 nan 0.000 0.511 132 I N 2.791 123.417 120.570 0.093 0.000 2.545 132 I HA 0.400 4.571 4.170 0.001 0.000 0.292 132 I C 0.170 176.313 176.117 0.043 0.000 1.040 132 I CA -1.127 60.197 61.300 0.040 0.000 1.068 132 I CB 2.152 40.159 38.000 0.012 0.000 1.251 132 I HN 0.321 nan 8.210 nan 0.000 0.424 133 T N 1.732 116.274 114.554 -0.019 0.000 2.875 133 T HA 0.786 5.136 4.350 0.001 0.000 0.284 133 T C -0.206 174.463 174.700 -0.052 0.000 0.995 133 T CA -0.759 61.288 62.100 -0.089 0.000 1.060 133 T CB 1.777 70.556 68.868 -0.148 0.000 0.967 133 T HN 0.741 nan 8.240 nan 0.000 0.476 134 A N 4.183 126.964 122.820 -0.065 0.000 2.893 134 A HA 0.586 4.906 4.320 0.001 0.000 0.333 134 A C -1.922 175.584 177.584 -0.131 0.000 1.152 134 A CA -1.464 50.568 52.037 -0.009 0.000 0.782 134 A CB 0.960 20.108 19.000 0.248 0.000 1.108 134 A HN 0.676 nan 8.150 nan 0.000 0.469 135 P HA 0.110 nan 4.420 nan 0.000 0.240 135 P C 0.742 177.833 177.300 -0.349 0.000 1.190 135 P CA 0.882 63.644 63.100 -0.563 0.000 0.781 135 P CB 0.417 31.293 31.700 -1.372 0.000 0.931 136 A N 0.288 123.037 122.820 -0.119 0.000 2.246 136 A HA 0.615 4.936 4.320 0.001 0.000 0.291 136 A C 0.977 178.701 177.584 0.233 0.000 1.103 136 A CA -0.071 51.998 52.037 0.054 0.000 0.844 136 A CB -0.211 18.860 19.000 0.117 0.000 1.136 136 A HN 0.175 nan 8.150 nan 0.000 0.500 137 G N -0.994 107.933 108.800 0.212 0.000 2.504 137 G HA2 0.451 4.411 3.960 0.001 0.000 0.257 137 G HA3 0.451 4.411 3.960 0.001 0.000 0.257 137 G C -0.212 174.717 174.900 0.049 0.000 1.451 137 G CA -0.566 44.584 45.100 0.083 0.000 1.059 137 G HN 0.804 nan 8.290 nan 0.000 0.550 138 E N -0.535 119.655 120.200 -0.016 0.000 2.437 138 E HA 0.207 4.557 4.350 0.001 0.000 0.263 138 E C 0.797 177.398 176.600 0.001 0.000 1.030 138 E CA -0.261 56.134 56.400 -0.009 0.000 0.934 138 E CB 1.055 30.730 29.700 -0.042 0.000 0.943 138 E HN 0.384 nan 8.360 nan 0.000 0.444 139 V N 0.028 119.932 119.914 -0.016 0.000 3.376 139 V HA 0.311 4.431 4.120 0.001 0.000 0.303 139 V C 0.553 176.591 176.094 -0.095 0.000 1.100 139 V CA -0.579 61.700 62.300 -0.035 0.000 1.126 139 V CB 0.460 32.249 31.823 -0.057 0.000 1.085 139 V HN 0.762 nan 8.190 nan 0.000 0.480 140 A N 2.922 125.655 122.820 -0.147 0.000 2.547 140 A HA 0.339 4.659 4.320 0.001 0.000 0.233 140 A C -0.512 176.834 177.584 -0.398 0.000 1.067 140 A CA -0.101 51.720 52.037 -0.361 0.000 0.763 140 A CB -0.667 18.057 19.000 -0.461 0.000 1.007 140 A HN 0.965 nan 8.150 nan 0.000 0.506 141 P HA 0.107 nan 4.420 nan 0.000 0.245 141 P C 0.461 177.575 177.300 -0.310 0.000 1.212 141 P CA 0.845 63.481 63.100 -0.774 0.000 0.774 141 P CB -0.310 31.077 31.700 -0.522 0.000 0.999 142 A N 0.847 123.555 122.820 -0.187 0.000 2.483 142 A HA 0.050 4.371 4.320 0.001 0.000 0.238 142 A C 0.333 177.902 177.584 -0.025 0.000 1.070 142 A CA -0.015 51.973 52.037 -0.082 0.000 0.770 142 A CB -0.237 18.723 19.000 -0.066 0.000 1.008 142 A HN 0.070 nan 8.150 nan 0.000 0.497 143 D N 0.388 120.794 120.400 0.009 0.000 2.455 143 D HA 0.059 4.699 4.640 0.001 0.000 0.241 143 D C -0.259 176.104 176.300 0.105 0.000 1.138 143 D CA 0.782 54.820 54.000 0.064 0.000 0.877 143 D CB 0.326 41.153 40.800 0.044 0.000 1.187 143 D HN 0.468 nan 8.370 nan 0.000 0.451 144 Y N 1.890 122.201 120.300 0.017 0.000 2.544 144 Y HA 0.163 4.714 4.550 0.001 0.000 0.330 144 Y C 0.305 176.238 175.900 0.055 0.000 1.136 144 Y CA 0.466 58.586 58.100 0.034 0.000 1.417 144 Y CB 0.502 38.989 38.460 0.045 0.000 1.229 144 Y HN 0.143 nan 8.280 nan 0.000 0.532 145 T N 6.995 121.289 114.554 -0.433 0.000 2.868 145 T HA 0.726 5.076 4.350 0.001 0.000 0.306 145 T C -1.537 172.988 174.700 -0.291 0.000 1.224 145 T CA -0.999 60.914 62.100 -0.312 0.000 1.012 145 T CB 0.899 69.711 68.868 -0.093 0.000 1.221 145 T HN 0.815 nan 8.240 nan 0.000 0.499 146 R N 0.714 121.188 120.500 -0.042 0.000 2.725 146 R HA 0.633 4.973 4.340 0.001 0.000 0.277 146 R C -0.103 176.203 176.300 0.010 0.000 0.987 146 R CA -0.890 55.228 56.100 0.030 0.000 0.901 146 R CB 1.226 31.553 30.300 0.046 0.000 1.207 146 R HN 0.538 nan 8.270 nan 0.000 0.463 147 S N 2.045 117.494 115.700 -0.418 0.000 2.930 147 S HA 0.053 4.524 4.470 0.001 0.000 0.257 147 S C 0.948 175.468 174.600 -0.133 0.000 1.208 147 S CA -0.512 57.218 58.200 -0.783 0.000 1.233 147 S CB -0.029 62.443 63.200 -1.214 0.000 0.900 147 S HN 0.586 nan 8.310 nan 0.000 0.472 148 M N 1.076 120.709 119.600 0.055 0.000 2.254 148 M HA 0.018 4.498 4.480 0.001 0.000 0.265 148 M C 1.952 178.242 176.300 -0.017 0.000 1.066 148 M CA 1.515 56.828 55.300 0.022 0.000 1.123 148 M CB -0.781 31.768 32.600 -0.086 0.000 1.388 148 M HN 0.592 nan 8.290 nan 0.000 0.425 149 Q N -1.038 118.755 119.800 -0.012 0.000 2.481 149 Q HA 0.084 4.424 4.340 0.001 0.000 0.219 149 Q C 0.123 176.129 176.000 0.010 0.000 0.920 149 Q CA 0.175 55.981 55.803 0.006 0.000 0.915 149 Q CB 0.669 29.423 28.738 0.027 0.000 1.057 149 Q HN 0.265 nan 8.270 nan 0.000 0.581 150 E N 1.640 121.851 120.200 0.018 0.000 2.248 150 E HA 0.221 4.572 4.350 0.001 0.000 0.272 150 E C -0.697 175.855 176.600 -0.080 0.000 1.008 150 E CA -0.248 56.189 56.400 0.061 0.000 0.856 150 E CB 1.055 30.921 29.700 0.277 0.000 1.120 150 E HN 0.041 nan 8.360 nan 0.000 0.397 151 K N 2.263 122.660 120.400 -0.005 0.000 2.222 151 K HA 0.168 4.489 4.320 0.001 0.000 0.243 151 K C -0.031 176.583 176.600 0.024 0.000 1.160 151 K CA -0.111 56.142 56.287 -0.057 0.000 1.090 151 K CB -0.344 32.128 32.500 -0.047 0.000 1.694 151 K HN 0.379 nan 8.250 nan 0.000 0.361 152 F N -2.005 117.946 119.950 0.001 0.000 2.772 152 F HA 0.345 4.872 4.527 0.001 0.000 0.316 152 F C 0.619 176.412 175.800 -0.011 0.000 1.114 152 F CA -1.173 56.819 58.000 -0.013 0.000 1.191 152 F CB -0.095 38.892 39.000 -0.021 0.000 1.065 152 F HN 0.090 nan 8.300 nan 0.000 0.534 153 G N 1.072 109.786 108.800 -0.144 0.000 2.442 153 G HA2 0.453 4.413 3.960 0.001 0.000 0.249 153 G HA3 0.453 4.413 3.960 0.001 0.000 0.249 153 G C -0.510 174.408 174.900 0.030 0.000 1.263 153 G CA -0.030 45.013 45.100 -0.095 0.000 0.846 153 G HN 0.318 nan 8.290 nan 0.000 0.555 154 S N -0.090 115.581 115.700 -0.048 0.000 2.709 154 S HA 0.709 5.179 4.470 0.001 0.000 0.302 154 S C -0.719 173.729 174.600 -0.253 0.000 1.127 154 S CA -0.659 57.460 58.200 -0.136 0.000 0.905 154 S CB 1.565 64.588 63.200 -0.295 0.000 1.151 154 S HN 0.429 nan 8.310 nan 0.000 0.510 155 I N 1.559 121.931 120.570 -0.330 0.000 2.498 155 I HA 0.467 4.638 4.170 0.001 0.000 0.290 155 I C -1.388 174.542 176.117 -0.311 0.000 1.032 155 I CA -0.530 60.611 61.300 -0.265 0.000 1.073 155 I CB 1.142 38.996 38.000 -0.243 0.000 1.251 155 I HN 0.646 nan 8.210 nan 0.000 0.426 156 Y N 3.534 123.801 120.300 -0.054 0.000 2.598 156 Y HA 0.585 5.136 4.550 0.001 0.000 0.340 156 Y C 0.041 175.873 175.900 -0.114 0.000 1.038 156 Y CA -0.584 57.477 58.100 -0.066 0.000 1.100 156 Y CB 2.187 40.607 38.460 -0.067 0.000 1.281 156 Y HN 0.579 nan 8.280 nan 0.000 0.488 157 C N 2.960 122.245 119.300 -0.026 0.000 2.397 157 C HA 0.557 5.018 4.460 0.001 0.000 0.325 157 C C -1.364 173.491 174.990 -0.224 0.000 1.201 157 C CA -0.905 57.866 59.018 -0.411 0.000 1.377 157 C CB -1.066 26.156 27.740 -0.863 0.000 2.038 157 C HN 0.679 nan 8.230 nan 0.000 0.457 158 F N 6.755 126.468 119.950 -0.395 0.000 2.334 158 F HA 0.482 5.010 4.527 0.001 0.000 0.367 158 F C 0.921 176.540 175.800 -0.302 0.000 1.115 158 F CA -0.238 57.597 58.000 -0.276 0.000 1.116 158 F CB 0.964 39.822 39.000 -0.237 0.000 1.230 158 F HN 0.760 nan 8.300 nan 0.000 0.484 159 T N 0.731 114.923 114.554 -0.603 0.000 2.828 159 T HA 0.140 4.491 4.350 0.001 0.000 0.290 159 T C 1.512 175.867 174.700 -0.575 0.000 1.019 159 T CA 0.093 61.885 62.100 -0.515 0.000 1.031 159 T CB 1.016 69.673 68.868 -0.352 0.000 1.001 159 T HN 0.679 nan 8.240 nan 0.000 0.531 160 T N -1.475 112.877 114.554 -0.337 0.000 2.929 160 T HA -0.130 4.221 4.350 0.001 0.000 0.271 160 T C 1.120 175.685 174.700 -0.226 0.000 1.085 160 T CA 1.192 63.149 62.100 -0.239 0.000 1.125 160 T CB -0.540 68.250 68.868 -0.130 0.000 0.874 160 T HN 0.842 nan 8.240 nan 0.000 0.494 161 D N 0.965 121.223 120.400 -0.238 0.000 2.395 161 D HA 0.222 4.862 4.640 0.001 0.000 0.226 161 D C 1.383 177.555 176.300 -0.213 0.000 1.146 161 D CA 0.232 54.129 54.000 -0.172 0.000 0.830 161 D CB -0.699 40.031 40.800 -0.118 0.000 0.958 161 D HN 0.571 nan 8.370 nan 0.000 0.501 162 G N 0.788 109.346 108.800 -0.404 0.000 2.160 162 G HA2 -0.307 3.653 3.960 0.001 0.000 0.251 162 G HA3 -0.307 3.653 3.960 0.001 0.000 0.251 162 G C -0.092 174.653 174.900 -0.259 0.000 1.008 162 G CA -0.018 44.825 45.100 -0.429 0.000 0.724 162 G HN 0.489 nan 8.290 nan 0.000 0.514 163 Q N -1.002 118.615 119.800 -0.305 0.000 2.257 163 Q HA 0.637 4.978 4.340 0.001 0.000 0.255 163 Q C 0.078 176.072 176.000 -0.009 0.000 0.920 163 Q CA -0.701 55.041 55.803 -0.102 0.000 0.927 163 Q CB 1.427 30.104 28.738 -0.103 0.000 1.229 163 Q HN 0.260 nan 8.270 nan 0.000 0.433 164 M N 4.419 124.097 119.600 0.129 0.000 2.080 164 M HA 0.373 4.853 4.480 0.001 0.000 0.350 164 M C -1.703 174.671 176.300 0.125 0.000 1.143 164 M CA 0.020 55.424 55.300 0.172 0.000 1.064 164 M CB 0.151 32.813 32.600 0.103 0.000 1.429 164 M HN 0.490 nan 8.290 nan 0.000 0.418 165 I N 3.354 123.990 120.570 0.111 0.000 2.378 165 I HA 0.326 4.496 4.170 0.001 0.000 0.291 165 I C -0.068 176.134 176.117 0.141 0.000 0.992 165 I CA -0.737 60.620 61.300 0.094 0.000 1.154 165 I CB 1.764 39.760 38.000 -0.008 0.000 1.315 165 I HN 0.567 nan 8.210 nan 0.000 0.448 166 Q N 4.759 124.612 119.800 0.089 0.000 2.293 166 Q HA 0.165 4.506 4.340 0.001 0.000 0.263 166 Q C 0.656 176.582 176.000 -0.124 0.000 1.002 166 Q CA -0.325 55.374 55.803 -0.173 0.000 0.910 166 Q CB 1.327 29.922 28.738 -0.238 0.000 1.185 166 Q HN 0.758 nan 8.270 nan 0.000 0.401 167 V N 0.120 119.949 119.914 -0.141 0.000 3.471 167 V HA 0.322 4.442 4.120 0.001 0.000 0.258 167 V C 0.170 176.203 176.094 -0.101 0.000 1.192 167 V CA 0.491 62.738 62.300 -0.088 0.000 1.116 167 V CB 0.437 32.238 31.823 -0.036 0.000 0.792 167 V HN 0.707 nan 8.190 nan 0.000 0.459 168 D N -2.238 118.094 120.400 -0.113 0.000 2.742 168 D HA 0.543 5.183 4.640 0.001 0.000 0.262 168 D C -0.791 175.513 176.300 0.006 0.000 1.240 168 D CA 0.443 54.432 54.000 -0.018 0.000 0.752 168 D CB 1.984 42.839 40.800 0.092 0.000 1.290 168 D HN 0.152 nan 8.370 nan 0.000 0.420 169 T N -0.560 114.022 114.554 0.047 0.000 2.626 169 T HA 0.654 5.005 4.350 0.001 0.000 0.299 169 T C -0.953 173.734 174.700 -0.022 0.000 1.181 169 T CA 1.002 63.138 62.100 0.060 0.000 1.053 169 T CB 0.460 69.319 68.868 -0.015 0.000 1.566 169 T HN 1.428 nan 8.240 nan 0.000 0.486 170 A N 0.026 122.828 122.820 -0.031 0.000 2.996 170 A HA -0.056 4.264 4.320 0.001 0.000 0.257 170 A C -0.242 177.178 177.584 -0.274 0.000 1.394 170 A CA 0.775 52.727 52.037 -0.141 0.000 0.820 170 A CB -2.746 16.128 19.000 -0.210 0.000 1.054 170 A HN 0.561 nan 8.150 nan 0.000 0.619 171 F N -0.407 119.449 119.950 -0.157 0.000 2.397 171 F HA 0.533 5.061 4.527 0.001 0.000 0.331 171 F C 1.006 176.716 175.800 -0.149 0.000 1.090 171 F CA 0.023 57.923 58.000 -0.167 0.000 1.065 171 F CB 1.338 40.236 39.000 -0.169 0.000 1.184 171 F HN 0.326 nan 8.300 nan 0.000 0.499 172 Q N 3.609 123.480 119.800 0.119 0.000 2.571 172 Q HA 0.238 4.579 4.340 0.001 0.000 0.222 172 Q C -1.096 175.009 176.000 0.175 0.000 1.167 172 Q CA -0.517 55.322 55.803 0.060 0.000 0.966 172 Q CB -0.152 28.627 28.738 0.067 0.000 1.274 172 Q HN 0.683 nan 8.270 nan 0.000 0.552 173 F N 3.096 122.989 119.950 -0.095 0.000 2.659 173 F HA -0.167 4.360 4.527 0.001 0.000 0.368 173 F C -2.292 173.486 175.800 -0.036 0.000 1.083 173 F CA -0.343 57.604 58.000 -0.089 0.000 1.195 173 F CB -0.229 38.715 39.000 -0.094 0.000 1.616 173 F HN 0.435 nan 8.300 nan 0.000 0.801 174 P HA 0.098 nan 4.420 nan 0.000 0.271 174 P C -0.261 176.938 177.300 -0.168 0.000 1.216 174 P CA 0.232 63.221 63.100 -0.185 0.000 0.771 174 P CB 1.564 33.005 31.700 -0.433 0.000 0.864 175 N N 2.065 120.749 118.700 -0.027 0.000 2.927 175 N HA 0.149 4.889 4.740 0.001 0.000 0.156 175 N C 0.607 176.123 175.510 0.010 0.000 1.474 175 N CA 0.222 53.295 53.050 0.038 0.000 1.124 175 N CB -0.254 38.352 38.487 0.198 0.000 1.132 175 N HN 0.413 nan 8.380 nan 0.000 0.444 176 G N 1.040 109.863 108.800 0.039 0.000 2.594 176 G HA2 0.439 4.399 3.960 0.001 0.000 0.243 176 G HA3 0.439 4.399 3.960 0.001 0.000 0.243 176 G C -0.461 174.420 174.900 -0.032 0.000 1.229 176 G CA -0.041 45.071 45.100 0.019 0.000 0.843 176 G HN 0.469 nan 8.290 nan 0.000 0.578 177 I N -0.072 120.476 120.570 -0.037 0.000 2.841 177 I HA 0.668 4.838 4.170 0.001 0.000 0.298 177 I C -0.698 175.380 176.117 -0.065 0.000 1.304 177 I CA -0.787 60.470 61.300 -0.072 0.000 1.019 177 I CB 2.027 39.996 38.000 -0.052 0.000 1.282 177 I HN 0.861 nan 8.210 nan 0.000 0.432 178 A N 5.534 128.284 122.820 -0.117 0.000 2.606 178 A HA 0.806 5.126 4.320 0.001 0.000 0.293 178 A C -2.028 175.516 177.584 -0.067 0.000 1.082 178 A CA -0.531 51.470 52.037 -0.061 0.000 0.685 178 A CB 1.980 20.865 19.000 -0.192 0.000 1.284 178 A HN 0.412 nan 8.150 nan 0.000 0.408 179 V N 1.579 121.503 119.914 0.017 0.000 2.409 179 V HA 0.521 4.641 4.120 0.001 0.000 0.291 179 V C 0.268 176.203 176.094 -0.265 0.000 1.020 179 V CA -0.571 61.589 62.300 -0.233 0.000 0.848 179 V CB 1.469 33.064 31.823 -0.380 0.000 0.990 179 V HN 0.898 nan 8.190 nan 0.000 0.430 180 R N 4.125 124.396 120.500 -0.382 0.000 2.297 180 R HA 0.415 4.755 4.340 0.001 0.000 0.308 180 R C -0.735 175.271 176.300 -0.489 0.000 1.029 180 R CA -0.424 55.336 56.100 -0.566 0.000 0.929 180 R CB 0.540 30.587 30.300 -0.421 0.000 1.046 180 R HN 0.790 nan 8.270 nan 0.000 0.461 181 H N 3.795 122.703 119.070 -0.269 0.000 2.616 181 H HA 0.284 4.841 4.556 0.001 0.000 0.353 181 H C 0.297 175.610 175.328 -0.026 0.000 1.170 181 H CA -0.786 55.191 56.048 -0.119 0.000 1.212 181 H CB 1.635 31.289 29.762 -0.181 0.000 1.653 181 H HN 0.364 nan 8.280 nan 0.000 0.537 182 M N 1.060 120.746 119.600 0.144 0.000 2.163 182 M HA 0.017 4.497 4.480 0.001 0.000 0.305 182 M C 1.194 177.541 176.300 0.078 0.000 1.166 182 M CA -0.187 55.143 55.300 0.050 0.000 1.132 182 M CB 0.090 32.676 32.600 -0.024 0.000 1.413 182 M HN 0.561 nan 8.290 nan 0.000 0.478 183 N N 1.185 119.908 118.700 0.037 0.000 2.289 183 N HA -0.180 4.561 4.740 0.001 0.000 0.184 183 N C 0.582 176.119 175.510 0.045 0.000 1.016 183 N CA 1.307 54.381 53.050 0.041 0.000 0.872 183 N CB -0.233 38.266 38.487 0.019 0.000 0.973 183 N HN 0.604 nan 8.380 nan 0.000 0.433 184 D N -1.724 118.700 120.400 0.041 0.000 2.349 184 D HA 0.153 4.794 4.640 0.001 0.000 0.224 184 D C 1.199 177.542 176.300 0.071 0.000 1.029 184 D CA 0.537 54.561 54.000 0.039 0.000 0.879 184 D CB -0.298 40.517 40.800 0.024 0.000 0.906 184 D HN 0.162 nan 8.370 nan 0.000 0.528 185 G N 0.273 109.152 108.800 0.132 0.000 2.175 185 G HA2 -0.341 3.620 3.960 0.001 0.000 0.244 185 G HA3 -0.341 3.620 3.960 0.001 0.000 0.244 185 G C 0.267 175.354 174.900 0.312 0.000 0.982 185 G CA -0.050 45.191 45.100 0.235 0.000 0.641 185 G HN 0.601 nan 8.290 nan 0.000 0.527 186 R N 1.108 121.742 120.500 0.223 0.000 2.390 186 R HA 0.477 4.817 4.340 0.001 0.000 0.291 186 R C -2.418 174.030 176.300 0.247 0.000 1.070 186 R CA -1.689 54.538 56.100 0.212 0.000 1.014 186 R CB 0.657 31.021 30.300 0.106 0.000 1.007 186 R HN 0.039 nan 8.270 nan 0.000 0.466 187 P HA -0.048 nan 4.420 nan 0.000 0.267 187 P C -1.249 176.066 177.300 0.025 0.000 1.205 187 P CA 0.472 63.560 63.100 -0.020 0.000 0.765 187 P CB 0.319 32.030 31.700 0.018 0.000 0.828 188 Y N 2.942 123.104 120.300 -0.230 0.000 2.697 188 Y HA 0.242 4.792 4.550 0.000 0.000 0.268 188 Y C 0.406 176.201 175.900 -0.175 0.000 1.092 188 Y CA 0.064 58.073 58.100 -0.151 0.000 1.304 188 Y CB 0.961 39.351 38.460 -0.116 0.000 1.446 188 Y HN 0.271 nan 8.280 nan 0.000 0.491 189 Q N 1.298 120.852 119.800 -0.410 0.000 2.389 189 Q HA 0.372 4.712 4.340 0.001 0.000 0.277 189 Q C -2.139 173.588 176.000 -0.456 0.000 1.082 189 Q CA -1.072 54.431 55.803 -0.500 0.000 0.810 189 Q CB 3.268 31.618 28.738 -0.647 0.000 1.374 189 Q HN 0.248 nan 8.270 nan 0.000 0.422 190 L N 2.746 123.719 121.223 -0.417 0.000 2.296 190 L HA 0.499 4.840 4.340 0.001 0.000 0.286 190 L C -1.455 175.236 176.870 -0.298 0.000 1.023 190 L CA -0.380 54.196 54.840 -0.441 0.000 0.812 190 L CB 1.088 42.811 42.059 -0.560 0.000 1.223 190 L HN 0.498 nan 8.230 nan 0.000 0.421 191 I N 6.314 126.685 120.570 -0.331 0.000 2.378 191 I HA 0.466 4.636 4.170 0.001 0.000 0.291 191 I C -0.565 175.420 176.117 -0.219 0.000 0.992 191 I CA -0.600 60.471 61.300 -0.381 0.000 1.154 191 I CB 1.680 39.301 38.000 -0.631 0.000 1.315 191 I HN 0.259 nan 8.210 nan 0.000 0.448 192 V N 4.918 124.775 119.914 -0.096 0.000 2.588 192 V HA 0.664 4.784 4.120 0.001 0.000 0.304 192 V C 0.278 176.399 176.094 0.045 0.000 1.042 192 V CA -0.830 61.437 62.300 -0.055 0.000 0.877 192 V CB 1.854 33.617 31.823 -0.101 0.000 0.996 192 V HN 0.856 nan 8.190 nan 0.000 0.425 193 A N 3.202 126.030 122.820 0.013 0.000 2.301 193 A HA 0.668 4.989 4.320 0.001 0.000 0.298 193 A C -0.064 177.616 177.584 0.160 0.000 1.185 193 A CA -0.350 51.739 52.037 0.086 0.000 0.830 193 A CB 0.494 19.530 19.000 0.059 0.000 1.112 193 A HN 0.901 nan 8.150 nan 0.000 0.508 194 E N 2.615 122.980 120.200 0.274 0.000 2.101 194 E HA 0.283 4.633 4.350 0.001 0.000 0.260 194 E C 0.424 177.165 176.600 0.235 0.000 0.897 194 E CA -0.360 56.240 56.400 0.334 0.000 0.744 194 E CB 0.608 30.657 29.700 0.582 0.000 1.140 194 E HN 0.725 nan 8.360 nan 0.000 0.419 195 T N 4.827 119.507 114.554 0.211 0.000 2.544 195 T HA -0.127 4.223 4.350 0.001 0.000 0.264 195 T C -0.993 173.740 174.700 0.056 0.000 1.096 195 T CA 1.653 63.823 62.100 0.116 0.000 1.181 195 T CB -0.856 68.036 68.868 0.039 0.000 0.864 195 T HN 0.546 nan 8.240 nan 0.000 0.415 196 P HA -0.097 nan 4.420 nan 0.000 0.219 196 P C 1.518 178.833 177.300 0.025 0.000 1.146 196 P CA 1.617 64.713 63.100 -0.006 0.000 0.808 196 P CB -0.520 31.166 31.700 -0.023 0.000 0.779 197 T N -4.162 110.441 114.554 0.082 0.000 3.113 197 T HA 0.066 4.416 4.350 0.001 0.000 0.256 197 T C 0.876 175.616 174.700 0.068 0.000 1.131 197 T CA -0.002 62.152 62.100 0.090 0.000 1.074 197 T CB -0.730 68.238 68.868 0.166 0.000 0.944 197 T HN -0.053 nan 8.240 nan 0.000 0.516 198 K N 0.546 120.982 120.400 0.060 0.000 3.129 198 K HA -0.126 4.194 4.320 0.001 0.000 0.273 198 K C -0.540 176.088 176.600 0.047 0.000 1.123 198 K CA 0.864 57.186 56.287 0.059 0.000 0.800 198 K CB -1.928 30.597 32.500 0.041 0.000 1.238 198 K HN 0.616 nan 8.250 nan 0.000 0.492 199 K N 0.115 120.520 120.400 0.009 0.000 2.328 199 K HA 0.648 4.968 4.320 0.001 0.000 0.246 199 K C 0.015 176.513 176.600 -0.170 0.000 0.955 199 K CA -0.903 55.275 56.287 -0.181 0.000 0.817 199 K CB 1.759 34.027 32.500 -0.386 0.000 1.208 199 K HN -0.053 nan 8.250 nan 0.000 0.432 200 L N 1.830 122.867 121.223 -0.310 0.000 2.356 200 L HA 0.500 4.840 4.340 0.001 0.000 0.277 200 L C -1.281 175.448 176.870 -0.235 0.000 0.996 200 L CA -0.788 53.960 54.840 -0.154 0.000 0.822 200 L CB 1.033 43.029 42.059 -0.106 0.000 1.256 200 L HN 0.522 nan 8.230 nan 0.000 0.413 201 W N 1.543 122.836 121.300 -0.012 0.000 2.578 201 W HA 0.645 5.305 4.660 0.000 0.000 0.346 201 W C 0.143 176.579 176.519 -0.139 0.000 1.075 201 W CA -0.373 56.952 57.345 -0.033 0.000 1.233 201 W CB 2.056 31.549 29.460 0.054 0.000 1.358 201 W HN 0.445 nan 8.180 nan 0.000 0.574 202 S N 0.769 116.504 115.700 0.058 0.000 2.570 202 S HA 0.786 5.256 4.470 0.001 0.000 0.286 202 S C -1.639 172.841 174.600 -0.201 0.000 1.099 202 S CA -0.795 57.336 58.200 -0.116 0.000 0.913 202 S CB 1.623 64.715 63.200 -0.181 0.000 1.085 202 S HN 0.389 nan 8.310 nan 0.000 0.480 203 Y N -0.245 119.977 120.300 -0.130 0.000 2.581 203 Y HA 0.491 5.041 4.550 0.001 0.000 0.345 203 Y C -0.592 175.194 175.900 -0.191 0.000 1.036 203 Y CA -0.941 57.092 58.100 -0.112 0.000 1.042 203 Y CB 1.552 39.937 38.460 -0.125 0.000 1.289 203 Y HN 0.614 nan 8.280 nan 0.000 0.471 204 D N 2.230 122.660 120.400 0.050 0.000 2.225 204 D HA 0.350 4.991 4.640 0.001 0.000 0.248 204 D C -0.412 175.878 176.300 -0.017 0.000 1.096 204 D CA -0.003 53.983 54.000 -0.023 0.000 0.863 204 D CB 1.520 42.350 40.800 0.049 0.000 1.156 204 D HN 0.371 nan 8.370 nan 0.000 0.450 205 I N 2.880 123.410 120.570 -0.067 0.000 2.325 205 I HA 0.062 4.232 4.170 0.001 0.000 0.291 205 I C 1.423 177.566 176.117 0.043 0.000 1.019 205 I CA -0.349 60.909 61.300 -0.070 0.000 1.302 205 I CB 0.981 38.878 38.000 -0.172 0.000 1.401 205 I HN 0.017 nan 8.210 nan 0.000 0.485 206 K N 4.430 124.871 120.400 0.069 0.000 2.354 206 K HA 0.396 4.717 4.320 0.001 0.000 0.194 206 K C 0.501 177.152 176.600 0.085 0.000 1.038 206 K CA -0.016 56.317 56.287 0.077 0.000 1.052 206 K CB 1.191 33.733 32.500 0.069 0.000 0.861 206 K HN 0.892 nan 8.250 nan 0.000 0.535 207 G N 1.212 110.083 108.800 0.117 0.000 2.324 207 G HA2 0.134 4.094 3.960 0.001 0.000 0.293 207 G HA3 0.134 4.094 3.960 0.001 0.000 0.293 207 G C -3.195 171.804 174.900 0.164 0.000 1.297 207 G CA -1.030 44.140 45.100 0.116 0.000 0.853 207 G HN -0.295 nan 8.290 nan 0.000 0.535 208 P HA 0.365 nan 4.420 nan 0.000 0.262 208 P C 0.684 177.972 177.300 -0.021 0.000 1.199 208 P CA 1.780 64.889 63.100 0.016 0.000 0.763 208 P CB 1.059 32.726 31.700 -0.056 0.000 0.790 209 A N 2.927 125.676 122.820 -0.118 0.000 2.826 209 A HA -0.266 4.054 4.320 0.001 0.000 0.274 209 A C 0.090 177.731 177.584 0.094 0.000 1.443 209 A CA 1.143 53.116 52.037 -0.108 0.000 0.833 209 A CB -2.332 16.568 19.000 -0.166 0.000 1.023 209 A HN 0.586 nan 8.150 nan 0.000 0.600 210 K N 0.204 120.729 120.400 0.208 0.000 2.507 210 K HA 0.646 4.967 4.320 0.001 0.000 0.253 210 K C -0.269 176.407 176.600 0.127 0.000 0.969 210 K CA -0.137 56.228 56.287 0.130 0.000 0.908 210 K CB 1.219 33.773 32.500 0.090 0.000 1.127 210 K HN 0.705 nan 8.250 nan 0.000 0.437 211 I N -0.826 119.783 120.570 0.065 0.000 2.689 211 I HA 0.557 4.727 4.170 0.001 0.000 0.299 211 I C -0.715 175.457 176.117 0.091 0.000 1.059 211 I CA -0.789 60.518 61.300 0.012 0.000 1.055 211 I CB 2.124 39.996 38.000 -0.212 0.000 1.243 211 I HN 0.461 nan 8.210 nan 0.000 0.425 212 E N 2.364 122.657 120.200 0.155 0.000 2.459 212 E HA 0.395 4.746 4.350 0.001 0.000 0.275 212 E C -1.159 175.545 176.600 0.175 0.000 0.987 212 E CA -1.151 55.348 56.400 0.166 0.000 0.828 212 E CB 1.249 31.008 29.700 0.097 0.000 1.428 212 E HN 0.700 nan 8.360 nan 0.000 0.457 213 N N 1.739 120.503 118.700 0.108 0.000 2.681 213 N HA -0.175 4.565 4.740 0.001 0.000 0.259 213 N C -0.770 174.726 175.510 -0.023 0.000 1.066 213 N CA 0.830 53.911 53.050 0.050 0.000 0.717 213 N CB -0.857 37.659 38.487 0.049 0.000 0.885 213 N HN 0.459 nan 8.380 nan 0.000 0.547 214 K N 1.174 121.516 120.400 -0.096 0.000 2.451 214 K HA 0.154 4.475 4.320 0.001 0.000 0.280 214 K C 0.141 176.687 176.600 -0.090 0.000 1.020 214 K CA 0.337 56.395 56.287 -0.381 0.000 1.008 214 K CB 0.693 32.953 32.500 -0.399 0.000 0.917 214 K HN 0.321 nan 8.250 nan 0.000 0.478 215 K N 3.049 123.449 120.400 -0.001 0.000 2.532 215 K HA 0.191 4.512 4.320 0.001 0.000 0.265 215 K C -1.448 175.218 176.600 0.110 0.000 0.948 215 K CA -0.847 55.505 56.287 0.108 0.000 0.842 215 K CB 1.884 34.407 32.500 0.039 0.000 1.392 215 K HN 0.343 nan 8.250 nan 0.000 0.436 216 V N 4.378 124.220 119.914 -0.119 0.000 2.421 216 V HA 0.008 4.128 4.120 0.001 0.000 0.271 216 V C 0.448 176.381 176.094 -0.269 0.000 1.031 216 V CA 0.188 62.182 62.300 -0.511 0.000 1.032 216 V CB 0.387 31.877 31.823 -0.556 0.000 1.009 216 V HN 0.869 nan 8.190 nan 0.000 0.477 217 W N 4.988 126.023 121.300 -0.441 0.000 2.574 217 W HA 0.428 5.088 4.660 0.001 0.000 0.282 217 W C 1.026 177.310 176.519 -0.392 0.000 1.197 217 W CA 0.877 58.025 57.345 -0.330 0.000 1.376 217 W CB 0.321 29.620 29.460 -0.267 0.000 1.091 217 W HN 0.630 nan 8.180 nan 0.000 0.569 218 G N -0.806 107.763 108.800 -0.385 0.000 2.692 218 G HA2 0.396 4.356 3.960 0.001 0.000 0.291 218 G HA3 0.396 4.356 3.960 0.001 0.000 0.291 218 G C -2.111 172.451 174.900 -0.563 0.000 1.423 218 G CA -0.757 44.022 45.100 -0.535 0.000 0.843 218 G HN 0.017 nan 8.290 nan 0.000 0.486 219 H N 0.736 119.826 119.070 0.033 0.000 2.505 219 H HA 0.355 4.911 4.556 0.001 0.000 0.338 219 H C -0.385 175.070 175.328 0.211 0.000 1.057 219 H CA -0.485 55.596 56.048 0.056 0.000 1.202 219 H CB 2.101 31.869 29.762 0.009 0.000 1.466 219 H HN 0.168 nan 8.280 nan 0.000 0.499 220 I N 5.182 125.906 120.570 0.257 0.000 2.342 220 I HA 0.175 4.345 4.170 0.001 0.000 0.291 220 I C -1.985 174.240 176.117 0.179 0.000 1.010 220 I CA -2.337 59.119 61.300 0.260 0.000 1.308 220 I CB 0.798 38.925 38.000 0.212 0.000 1.400 220 I HN 0.254 nan 8.210 nan 0.000 0.488 221 P HA 0.410 nan 4.420 nan 0.000 0.272 221 P C -0.017 177.381 177.300 0.163 0.000 1.230 221 P CA 0.219 63.372 63.100 0.088 0.000 0.788 221 P CB 0.681 32.382 31.700 0.003 0.000 0.949 222 G N 0.387 109.263 108.800 0.127 0.000 2.650 222 G HA2 0.018 3.978 3.960 0.001 0.000 0.686 222 G HA3 0.018 3.978 3.960 0.001 0.000 0.686 222 G C 0.230 175.190 174.900 0.100 0.000 1.205 222 G CA -0.102 45.138 45.100 0.234 0.000 0.781 222 G HN 0.664 nan 8.290 nan 0.000 0.648 223 T N -1.943 112.677 114.554 0.110 0.000 3.040 223 T HA 0.324 4.675 4.350 0.001 0.000 0.266 223 T C 1.014 175.702 174.700 -0.021 0.000 1.005 223 T CA 0.869 62.969 62.100 0.001 0.000 0.906 223 T CB -0.222 68.659 68.868 0.023 0.000 1.082 223 T HN 1.456 nan 8.240 nan 0.000 0.531 224 H N 1.168 120.262 119.070 0.040 0.000 2.822 224 H HA 0.312 4.868 4.556 0.001 0.000 0.373 224 H C -0.487 174.892 175.328 0.085 0.000 1.223 224 H CA -0.143 55.938 56.048 0.056 0.000 1.436 224 H CB 0.446 30.241 29.762 0.055 0.000 1.439 224 H HN 0.098 nan 8.280 nan 0.000 0.618 225 E N 0.672 120.954 120.200 0.138 0.000 2.290 225 E HA 0.380 4.730 4.350 0.001 0.000 0.277 225 E C 0.835 177.594 176.600 0.265 0.000 1.035 225 E CA 0.585 57.053 56.400 0.113 0.000 0.873 225 E CB 1.137 30.928 29.700 0.153 0.000 1.029 225 E HN 0.905 nan 8.360 nan 0.000 0.419 226 G N 1.357 110.227 108.800 0.118 0.000 2.255 226 G HA2 0.338 4.299 3.960 0.001 0.000 0.216 226 G HA3 0.338 4.299 3.960 0.001 0.000 0.216 226 G C -0.028 174.932 174.900 0.100 0.000 1.307 226 G CA 0.119 45.364 45.100 0.242 0.000 1.162 226 G HN 0.957 nan 8.290 nan 0.000 0.494 227 G N -1.550 107.419 108.800 0.281 0.000 2.339 227 G HA2 0.605 4.566 3.960 0.001 0.000 0.275 227 G HA3 0.605 4.566 3.960 0.001 0.000 0.275 227 G C 0.142 175.191 174.900 0.249 0.000 1.323 227 G CA 1.033 46.264 45.100 0.218 0.000 0.927 227 G HN 2.423 nan 8.290 nan 0.000 0.486 228 A N -0.065 122.871 122.820 0.193 0.000 2.548 228 A HA 0.498 4.818 4.320 0.001 0.000 0.247 228 A C 0.724 178.402 177.584 0.157 0.000 1.067 228 A CA 1.630 53.775 52.037 0.181 0.000 0.757 228 A CB 0.342 19.427 19.000 0.143 0.000 0.996 228 A HN 0.810 nan 8.150 nan 0.000 0.504 229 D N 1.832 122.331 120.400 0.166 0.000 2.970 229 D HA 0.324 4.964 4.640 0.001 0.000 0.236 229 D C 1.008 177.382 176.300 0.123 0.000 1.415 229 D CA 0.970 55.055 54.000 0.141 0.000 1.279 229 D CB 0.009 40.908 40.800 0.164 0.000 0.932 229 D HN 0.658 nan 8.370 nan 0.000 0.216 230 G N 0.280 109.159 108.800 0.133 0.000 2.451 230 G HA2 0.602 4.562 3.960 0.001 0.000 0.303 230 G HA3 0.602 4.562 3.960 0.001 0.000 0.303 230 G C -0.052 174.909 174.900 0.101 0.000 1.166 230 G CA -0.295 44.876 45.100 0.119 0.000 0.884 230 G HN 0.457 nan 8.290 nan 0.000 0.514 231 M N -0.235 119.409 119.600 0.073 0.000 2.644 231 M HA 0.733 5.213 4.480 0.001 0.000 0.273 231 M C -2.200 174.112 176.300 0.021 0.000 1.253 231 M CA -1.001 54.310 55.300 0.019 0.000 0.852 231 M CB 2.899 35.449 32.600 -0.083 0.000 1.708 231 M HN 0.344 nan 8.290 nan 0.000 0.471 232 D N 0.344 120.731 120.400 -0.022 0.000 2.648 232 D HA 0.515 5.155 4.640 0.001 0.000 0.244 232 D C -1.995 174.299 176.300 -0.011 0.000 1.244 232 D CA -0.194 53.835 54.000 0.048 0.000 0.772 232 D CB 2.284 43.236 40.800 0.253 0.000 1.379 232 D HN 0.515 nan 8.370 nan 0.000 0.428 233 F N 1.271 121.308 119.950 0.145 0.000 2.397 233 F HA 0.251 4.779 4.527 0.001 0.000 0.331 233 F C 1.080 176.904 175.800 0.040 0.000 1.090 233 F CA -0.455 57.616 58.000 0.119 0.000 1.065 233 F CB 0.967 40.014 39.000 0.079 0.000 1.184 233 F HN 0.146 nan 8.300 nan 0.000 0.499 234 D N -0.169 120.416 120.400 0.308 0.000 2.478 234 D HA 0.138 4.779 4.640 0.001 0.000 0.263 234 D C 0.709 177.063 176.300 0.089 0.000 1.153 234 D CA -0.564 53.476 54.000 0.067 0.000 1.038 234 D CB 0.161 41.230 40.800 0.448 0.000 1.120 234 D HN 0.714 nan 8.370 nan 0.000 0.564 235 E N -0.961 119.246 120.200 0.012 0.000 2.331 235 E HA -0.211 4.140 4.350 0.001 0.000 0.199 235 E C 0.053 176.698 176.600 0.075 0.000 1.008 235 E CA 1.005 57.423 56.400 0.030 0.000 0.843 235 E CB -0.273 29.428 29.700 0.002 0.000 0.761 235 E HN 0.311 nan 8.360 nan 0.000 0.507 236 D N 0.621 121.099 120.400 0.130 0.000 2.368 236 D HA 0.059 4.699 4.640 0.001 0.000 0.218 236 D C -0.231 176.165 176.300 0.160 0.000 1.112 236 D CA -0.047 54.030 54.000 0.128 0.000 0.834 236 D CB 0.199 41.081 40.800 0.135 0.000 0.953 236 D HN 0.105 nan 8.370 nan 0.000 0.505 237 N N 0.643 119.450 118.700 0.178 0.000 2.818 237 N HA -0.187 4.554 4.740 0.001 0.000 0.250 237 N C -0.715 175.084 175.510 0.482 0.000 1.108 237 N CA 0.383 53.546 53.050 0.189 0.000 0.745 237 N CB -1.983 36.507 38.487 0.004 0.000 1.104 237 N HN 0.390 nan 8.380 nan 0.000 0.557 238 N N 0.473 119.467 118.700 0.491 0.000 2.514 238 N HA 0.396 5.136 4.740 0.001 0.000 0.277 238 N C -0.149 175.670 175.510 0.514 0.000 1.126 238 N CA -0.449 52.898 53.050 0.495 0.000 0.978 238 N CB 1.042 39.811 38.487 0.469 0.000 1.106 238 N HN 0.131 nan 8.380 nan 0.000 0.461 239 L N 3.363 124.836 121.223 0.415 0.000 2.265 239 L HA 0.434 4.774 4.340 0.001 0.000 0.289 239 L C -1.503 175.463 176.870 0.160 0.000 1.033 239 L CA -0.502 54.376 54.840 0.064 0.000 0.814 239 L CB 0.602 42.603 42.059 -0.097 0.000 1.203 239 L HN 0.405 nan 8.230 nan 0.000 0.423 240 L N 6.192 127.445 121.223 0.050 0.000 2.275 240 L HA 0.568 4.908 4.340 0.001 0.000 0.288 240 L C -0.552 176.362 176.870 0.072 0.000 1.046 240 L CA -0.069 54.794 54.840 0.038 0.000 0.805 240 L CB 1.673 43.685 42.059 -0.078 0.000 1.193 240 L HN 0.325 nan 8.230 nan 0.000 0.426 241 V N 2.704 122.704 119.914 0.143 0.000 2.483 241 V HA 0.645 4.765 4.120 0.001 0.000 0.297 241 V C 0.177 176.368 176.094 0.162 0.000 1.027 241 V CA -1.095 61.301 62.300 0.160 0.000 0.855 241 V CB 1.658 33.630 31.823 0.249 0.000 0.995 241 V HN 0.826 nan 8.190 nan 0.000 0.424 242 A N 3.581 126.494 122.820 0.155 0.000 2.444 242 A HA 0.277 4.598 4.320 0.001 0.000 0.273 242 A C 0.406 178.111 177.584 0.203 0.000 1.136 242 A CA 0.055 52.195 52.037 0.171 0.000 0.799 242 A CB -0.389 18.720 19.000 0.182 0.000 1.081 242 A HN 0.938 nan 8.150 nan 0.000 0.509 243 N N 2.925 121.740 118.700 0.191 0.000 2.949 243 N HA 0.135 4.876 4.740 0.001 0.000 0.243 243 N C -0.612 175.050 175.510 0.254 0.000 1.113 243 N CA -0.551 52.642 53.050 0.238 0.000 0.980 243 N CB 0.167 38.770 38.487 0.192 0.000 1.256 243 N HN 0.761 nan 8.380 nan 0.000 0.508 244 W N 3.676 125.042 121.300 0.110 0.000 2.443 244 W HA 0.105 4.766 4.660 0.001 0.000 0.335 244 W C 1.299 177.895 176.519 0.128 0.000 1.382 244 W CA 1.854 59.248 57.345 0.080 0.000 1.305 244 W CB 0.208 29.704 29.460 0.060 0.000 1.283 244 W HN 0.729 nan 8.180 nan 0.000 0.567 245 G N 2.338 111.007 108.800 -0.218 0.000 2.213 245 G HA2 -0.328 3.632 3.960 0.001 0.000 0.226 245 G HA3 -0.328 3.632 3.960 0.001 0.000 0.226 245 G C 0.744 175.401 174.900 -0.406 0.000 0.992 245 G CA 0.300 45.280 45.100 -0.199 0.000 0.632 245 G HN 1.003 nan 8.290 nan 0.000 0.511 246 S N -0.338 115.059 115.700 -0.505 0.000 2.593 246 S HA 0.536 5.006 4.470 0.001 0.000 0.236 246 S C 1.282 175.805 174.600 -0.129 0.000 0.991 246 S CA 1.095 58.995 58.200 -0.499 0.000 0.963 246 S CB 0.489 63.277 63.200 -0.686 0.000 0.865 246 S HN 1.433 nan 8.310 nan 0.000 0.488 247 S N 0.519 116.091 115.700 -0.213 0.000 3.261 247 S HA -0.176 4.294 4.470 0.001 0.000 0.287 247 S C -0.263 174.037 174.600 -0.500 0.000 1.281 247 S CA 1.372 59.361 58.200 -0.352 0.000 1.053 247 S CB -1.664 61.294 63.200 -0.403 0.000 1.251 247 S HN 0.907 nan 8.310 nan 0.000 0.659 248 H N -1.111 117.814 119.070 -0.242 0.000 2.894 248 H HA 0.756 5.312 4.556 0.001 0.000 0.368 248 H C -0.161 175.104 175.328 -0.105 0.000 1.181 248 H CA -0.654 55.277 56.048 -0.195 0.000 1.146 248 H CB 0.836 30.507 29.762 -0.152 0.000 1.839 248 H HN 0.191 nan 8.280 nan 0.000 0.557 249 I N 2.161 122.758 120.570 0.046 0.000 2.362 249 I HA 0.192 4.362 4.170 0.001 0.000 0.289 249 I C -0.438 175.704 176.117 0.042 0.000 0.994 249 I CA -0.792 60.538 61.300 0.051 0.000 1.158 249 I CB 1.263 39.277 38.000 0.023 0.000 1.315 249 I HN 0.411 nan 8.210 nan 0.000 0.451 250 E N 5.905 126.142 120.200 0.063 0.000 2.313 250 E HA 0.405 4.755 4.350 0.001 0.000 0.272 250 E C -0.774 175.815 176.600 -0.018 0.000 1.038 250 E CA -0.573 55.813 56.400 -0.023 0.000 0.863 250 E CB 2.387 32.074 29.700 -0.022 0.000 1.060 250 E HN 0.181 nan 8.360 nan 0.000 0.402 251 V N 3.605 123.445 119.914 -0.123 0.000 2.378 251 V HA 0.342 4.462 4.120 0.001 0.000 0.288 251 V C -0.635 175.409 176.094 -0.084 0.000 1.016 251 V CA -0.631 61.671 62.300 0.004 0.000 0.840 251 V CB 0.238 32.123 31.823 0.103 0.000 0.994 251 V HN 0.454 nan 8.190 nan 0.000 0.431 252 F N 2.098 122.143 119.950 0.158 0.000 2.458 252 F HA 0.757 5.285 4.527 0.000 0.000 0.330 252 F C 1.108 177.040 175.800 0.219 0.000 1.082 252 F CA -0.298 57.796 58.000 0.157 0.000 0.995 252 F CB 1.644 40.776 39.000 0.219 0.000 1.170 252 F HN 0.580 nan 8.300 nan 0.000 0.478 253 G N 1.634 110.630 108.800 0.327 0.000 2.616 253 G HA2 0.312 4.272 3.960 0.001 0.000 0.268 253 G HA3 0.312 4.272 3.960 0.001 0.000 0.268 253 G C -2.052 173.068 174.900 0.366 0.000 1.213 253 G CA -1.270 43.998 45.100 0.282 0.000 0.926 253 G HN 0.438 nan 8.290 nan 0.000 0.523 254 P HA -0.073 nan 4.420 nan 0.000 0.218 254 P C 0.879 178.427 177.300 0.413 0.000 1.146 254 P CA 1.130 64.465 63.100 0.392 0.000 0.813 254 P CB 0.284 32.134 31.700 0.250 0.000 0.778 255 D N -1.838 118.682 120.400 0.200 0.000 2.350 255 D HA 0.142 4.783 4.640 0.001 0.000 0.213 255 D C 1.473 177.510 176.300 -0.438 0.000 1.031 255 D CA 0.976 54.997 54.000 0.035 0.000 0.861 255 D CB 0.175 40.977 40.800 0.004 0.000 0.926 255 D HN 0.103 nan 8.370 nan 0.000 0.520 256 G N 0.507 108.873 108.800 -0.724 0.000 2.525 256 G HA2 0.011 3.971 3.960 0.001 0.000 0.248 256 G HA3 0.011 3.971 3.960 0.001 0.000 0.248 256 G C 0.702 175.228 174.900 -0.624 0.000 1.238 256 G CA -0.050 44.063 45.100 -1.645 0.000 0.926 256 G HN 0.889 nan 8.290 nan 0.000 0.574 257 G N -2.034 106.417 108.800 -0.582 0.000 2.833 257 G HA2 0.124 4.085 3.960 0.001 0.000 0.260 257 G HA3 0.124 4.085 3.960 0.001 0.000 0.260 257 G C 0.063 175.036 174.900 0.121 0.000 1.412 257 G CA 1.152 46.153 45.100 -0.165 0.000 0.986 257 G HN 1.634 nan 8.290 nan 0.000 0.556 258 Q N 1.421 121.288 119.800 0.113 0.000 2.301 258 Q HA 0.581 4.922 4.340 0.001 0.000 0.267 258 Q C -2.514 173.397 176.000 -0.148 0.000 1.035 258 Q CA -1.678 54.177 55.803 0.087 0.000 0.856 258 Q CB 1.437 30.180 28.738 0.009 0.000 1.337 258 Q HN 0.343 nan 8.270 nan 0.000 0.450 259 P HA -0.038 nan 4.420 nan 0.000 0.266 259 P C 0.223 177.335 177.300 -0.314 0.000 1.195 259 P CA 0.293 62.928 63.100 -0.775 0.000 0.768 259 P CB 0.512 31.811 31.700 -0.669 0.000 0.838 260 K N 2.684 122.956 120.400 -0.213 0.000 2.323 260 K HA 0.239 4.559 4.320 0.001 0.000 0.197 260 K C 0.652 177.231 176.600 -0.034 0.000 1.043 260 K CA 0.488 56.735 56.287 -0.068 0.000 0.997 260 K CB 0.449 32.957 32.500 0.013 0.000 0.807 260 K HN 0.368 nan 8.250 nan 0.000 0.497 261 M N 0.436 120.007 119.600 -0.048 0.000 2.732 261 M HA 0.373 4.854 4.480 0.001 0.000 0.272 261 M C -1.893 174.395 176.300 -0.020 0.000 1.203 261 M CA -0.729 54.578 55.300 0.012 0.000 0.841 261 M CB 2.193 34.869 32.600 0.126 0.000 1.685 261 M HN -0.027 nan 8.290 nan 0.000 0.492 262 R N 2.143 122.653 120.500 0.016 0.000 2.744 262 R HA 0.720 5.061 4.340 0.001 0.000 0.279 262 R C -1.489 174.863 176.300 0.087 0.000 0.977 262 R CA -0.808 55.307 56.100 0.026 0.000 0.906 262 R CB 2.308 32.599 30.300 -0.015 0.000 1.197 262 R HN 0.621 nan 8.270 nan 0.000 0.463 263 I N 2.261 122.868 120.570 0.062 0.000 2.355 263 I HA 0.322 4.493 4.170 0.001 0.000 0.288 263 I C -0.022 176.013 176.117 -0.136 0.000 0.999 263 I CA -0.939 60.349 61.300 -0.019 0.000 1.163 263 I CB 1.477 39.414 38.000 -0.105 0.000 1.316 263 I HN 0.255 nan 8.210 nan 0.000 0.454 264 R N 5.457 125.824 120.500 -0.221 0.000 2.347 264 R HA 0.380 4.720 4.340 0.001 0.000 0.304 264 R C -1.256 174.636 176.300 -0.679 0.000 1.072 264 R CA 0.006 55.766 56.100 -0.568 0.000 0.980 264 R CB 0.325 30.370 30.300 -0.425 0.000 0.986 264 R HN 0.659 nan 8.270 nan 0.000 0.448 265 C N 6.728 125.427 119.300 -1.002 0.000 2.397 265 C HA 0.502 4.963 4.460 0.001 0.000 0.343 265 C C -1.520 172.546 174.990 -1.540 0.000 1.188 265 C CA -1.245 56.783 59.018 -1.649 0.000 1.992 265 C CB 2.056 28.633 27.740 -1.938 0.000 2.358 265 C HN 0.757 nan 8.230 nan 0.000 0.518 266 P HA 0.180 nan 4.420 nan 0.000 0.249 266 P C -0.864 175.959 177.300 -0.795 0.000 1.593 266 P CA 0.419 62.893 63.100 -1.042 0.000 0.896 266 P CB -0.426 30.762 31.700 -0.853 0.000 1.581 267 F N -3.551 116.033 119.950 -0.609 0.000 2.678 267 F HA 0.447 4.974 4.527 0.001 0.000 0.308 267 F C 1.012 176.569 175.800 -0.405 0.000 1.118 267 F CA -1.340 56.398 58.000 -0.436 0.000 0.959 267 F CB 0.710 39.463 39.000 -0.412 0.000 1.305 267 F HN -0.284 nan 8.300 nan 0.000 0.443 268 E N 0.538 120.671 120.200 -0.112 0.000 2.299 268 E HA 0.067 4.418 4.350 0.001 0.000 0.193 268 E C -0.124 176.291 176.600 -0.309 0.000 0.998 268 E CA 0.687 56.951 56.400 -0.227 0.000 0.851 268 E CB 0.251 29.814 29.700 -0.227 0.000 0.795 268 E HN 0.636 nan 8.360 nan 0.000 0.492 269 K N 2.247 122.473 120.400 -0.290 0.000 2.800 269 K HA 0.274 4.594 4.320 0.001 0.000 0.185 269 K C -2.579 173.830 176.600 -0.318 0.000 1.082 269 K CA -1.837 54.077 56.287 -0.621 0.000 0.978 269 K CB 1.563 33.436 32.500 -1.044 0.000 1.364 269 K HN 0.092 nan 8.250 nan 0.000 0.592 270 P HA -0.033 nan 4.420 nan 0.000 0.268 270 P C 0.117 177.477 177.300 0.101 0.000 1.204 270 P CA 0.297 63.470 63.100 0.120 0.000 0.768 270 P CB 2.031 33.862 31.700 0.217 0.000 0.842 271 S N 2.878 118.605 115.700 0.046 0.000 2.811 271 S HA 0.124 4.594 4.470 0.001 0.000 0.237 271 S C 0.630 175.310 174.600 0.133 0.000 1.038 271 S CA 0.313 58.552 58.200 0.065 0.000 0.881 271 S CB 0.055 63.074 63.200 -0.301 0.000 0.815 271 S HN 0.511 nan 8.310 nan 0.000 0.582 272 N N -0.315 118.475 118.700 0.149 0.000 2.732 272 N HA 0.605 5.346 4.740 0.001 0.000 0.259 272 N C -1.794 173.856 175.510 0.234 0.000 1.402 272 N CA -0.404 52.757 53.050 0.185 0.000 0.829 272 N CB 1.935 40.528 38.487 0.175 0.000 1.495 272 N HN 0.404 nan 8.380 nan 0.000 0.511 273 L N -1.134 120.244 121.223 0.258 0.000 2.600 273 L HA 0.761 5.101 4.340 0.001 0.000 0.257 273 L C -1.199 175.914 176.870 0.405 0.000 1.048 273 L CA -0.677 54.342 54.840 0.298 0.000 0.869 273 L CB 1.995 44.175 42.059 0.201 0.000 1.482 273 L HN 0.654 nan 8.230 nan 0.000 0.408 274 H N -0.799 118.434 119.070 0.271 0.000 3.121 274 H HA 0.659 5.215 4.556 0.001 0.000 0.337 274 H C -1.865 173.698 175.328 0.392 0.000 1.198 274 H CA -0.446 55.832 56.048 0.383 0.000 1.274 274 H CB 1.320 31.360 29.762 0.464 0.000 1.954 274 H HN 0.567 nan 8.280 nan 0.000 0.531 275 F N 2.331 122.353 119.950 0.120 0.000 2.375 275 F HA 0.287 4.814 4.527 0.001 0.000 0.333 275 F C 0.748 176.658 175.800 0.184 0.000 1.104 275 F CA -0.297 57.794 58.000 0.150 0.000 1.149 275 F CB 0.896 39.916 39.000 0.034 0.000 1.190 275 F HN 0.311 nan 8.300 nan 0.000 0.533 276 K N 4.359 124.917 120.400 0.264 0.000 2.297 276 K HA 0.298 4.618 4.320 0.001 0.000 0.286 276 K C -2.583 173.920 176.600 -0.162 0.000 1.053 276 K CA -1.716 54.365 56.287 -0.344 0.000 0.940 276 K CB 0.709 33.086 32.500 -0.205 0.000 1.019 276 K HN 0.182 nan 8.250 nan 0.000 0.475 277 P HA -0.121 nan 4.420 nan 0.000 0.261 277 P C -0.931 176.336 177.300 -0.056 0.000 1.173 277 P CA 0.673 63.722 63.100 -0.085 0.000 0.760 277 P CB 0.439 32.092 31.700 -0.078 0.000 0.783 278 Q N -1.425 118.365 119.800 -0.018 0.000 2.494 278 Q HA -0.182 4.159 4.340 0.001 0.000 0.266 278 Q C 0.307 176.313 176.000 0.009 0.000 1.053 278 Q CA 1.819 57.616 55.803 -0.009 0.000 1.029 278 Q CB -2.790 25.938 28.738 -0.016 0.000 1.423 278 Q HN 0.746 nan 8.270 nan 0.000 0.516 279 T N -4.543 110.037 114.554 0.043 0.000 2.778 279 T HA 0.630 4.981 4.350 0.001 0.000 0.293 279 T C 0.442 175.242 174.700 0.166 0.000 1.144 279 T CA -0.855 61.288 62.100 0.072 0.000 1.010 279 T CB 1.596 70.496 68.868 0.053 0.000 1.325 279 T HN 0.038 nan 8.240 nan 0.000 0.515 280 K N 0.343 120.834 120.400 0.151 0.000 2.372 280 K HA 0.226 4.547 4.320 0.001 0.000 0.200 280 K C -0.080 176.600 176.600 0.134 0.000 1.022 280 K CA -0.173 56.255 56.287 0.236 0.000 1.125 280 K CB 0.366 32.945 32.500 0.131 0.000 0.855 280 K HN 0.537 nan 8.250 nan 0.000 0.524 281 T N 2.189 116.779 114.554 0.059 0.000 2.761 281 T HA 0.303 4.654 4.350 0.001 0.000 0.296 281 T C 0.151 174.708 174.700 -0.238 0.000 0.934 281 T CA -0.056 61.962 62.100 -0.137 0.000 1.091 281 T CB 0.762 69.595 68.868 -0.059 0.000 0.896 281 T HN 0.054 nan 8.240 nan 0.000 0.515 282 I N 3.599 123.779 120.570 -0.649 0.000 2.378 282 I HA 0.401 4.571 4.170 0.001 0.000 0.291 282 I C -0.665 175.207 176.117 -0.408 0.000 0.992 282 I CA -0.820 60.069 61.300 -0.687 0.000 1.154 282 I CB 1.243 38.517 38.000 -1.209 0.000 1.315 282 I HN 0.477 nan 8.210 nan 0.000 0.448 283 F N 5.634 125.562 119.950 -0.037 0.000 2.408 283 F HA 0.494 5.021 4.527 0.001 0.000 0.344 283 F C 0.089 176.040 175.800 0.252 0.000 1.112 283 F CA -0.609 57.468 58.000 0.129 0.000 1.096 283 F CB 1.574 40.630 39.000 0.093 0.000 1.129 283 F HN -0.000 nan 8.300 nan 0.000 0.486 284 V N 1.939 122.130 119.914 0.463 0.000 2.604 284 V HA 0.532 4.653 4.120 0.001 0.000 0.305 284 V C -0.207 176.123 176.094 0.395 0.000 1.043 284 V CA -0.957 61.611 62.300 0.445 0.000 0.888 284 V CB 2.027 34.183 31.823 0.555 0.000 0.995 284 V HN 0.816 nan 8.190 nan 0.000 0.429 285 T N 1.261 115.985 114.554 0.284 0.000 2.902 285 T HA 0.858 5.209 4.350 0.001 0.000 0.283 285 T C -0.652 174.073 174.700 0.042 0.000 1.009 285 T CA -0.681 61.541 62.100 0.203 0.000 1.051 285 T CB 1.850 70.845 68.868 0.213 0.000 0.999 285 T HN 0.881 nan 8.240 nan 0.000 0.474 286 E N 0.084 120.261 120.200 -0.039 0.000 2.356 286 E HA 0.367 4.718 4.350 0.001 0.000 0.275 286 E C -0.804 175.832 176.600 0.060 0.000 0.904 286 E CA -1.065 55.198 56.400 -0.228 0.000 0.757 286 E CB 0.850 30.008 29.700 -0.903 0.000 1.232 286 E HN 0.764 nan 8.360 nan 0.000 0.442 287 H N 0.303 119.370 119.070 -0.006 0.000 2.517 287 H HA 0.166 4.722 4.556 0.001 0.000 0.282 287 H C 0.766 176.092 175.328 -0.003 0.000 1.023 287 H CA 0.061 56.153 56.048 0.073 0.000 1.169 287 H CB 0.755 30.705 29.762 0.313 0.000 1.454 287 H HN 0.708 nan 8.280 nan 0.000 0.556 288 E N 1.378 121.597 120.200 0.030 0.000 2.086 288 E HA -0.082 4.268 4.350 0.001 0.000 0.190 288 E C 0.717 177.349 176.600 0.053 0.000 0.975 288 E CA 0.833 57.240 56.400 0.011 0.000 0.813 288 E CB 0.318 30.012 29.700 -0.010 0.000 0.768 288 E HN 0.497 nan 8.360 nan 0.000 0.457 289 N N 0.219 118.961 118.700 0.069 0.000 2.184 289 N HA 0.093 4.833 4.740 0.001 0.000 0.206 289 N C -0.859 174.694 175.510 0.072 0.000 1.151 289 N CA -0.081 53.021 53.050 0.087 0.000 0.878 289 N CB 0.783 39.360 38.487 0.150 0.000 1.014 289 N HN 0.009 nan 8.380 nan 0.000 0.512 290 N N 0.631 119.385 118.700 0.090 0.000 2.696 290 N HA -0.184 4.557 4.740 0.001 0.000 0.256 290 N C -1.083 174.465 175.510 0.065 0.000 1.031 290 N CA 0.962 54.068 53.050 0.093 0.000 0.730 290 N CB -1.070 37.446 38.487 0.047 0.000 0.894 290 N HN 0.432 nan 8.380 nan 0.000 0.544 291 A N -1.084 121.780 122.820 0.073 0.000 2.530 291 A HA 0.848 5.169 4.320 0.001 0.000 0.288 291 A C -0.431 177.193 177.584 0.067 0.000 1.172 291 A CA -0.530 51.510 52.037 0.005 0.000 0.733 291 A CB 1.897 20.825 19.000 -0.121 0.000 1.320 291 A HN 0.039 nan 8.150 nan 0.000 0.419 292 V N -0.072 119.842 119.914 -0.000 0.000 2.540 292 V HA 0.579 4.700 4.120 0.001 0.000 0.302 292 V C -1.135 175.014 176.094 0.091 0.000 1.035 292 V CA -0.236 62.176 62.300 0.186 0.000 0.873 292 V CB 1.116 33.109 31.823 0.285 0.000 0.992 292 V HN 0.873 nan 8.190 nan 0.000 0.428 293 W N 2.977 124.396 121.300 0.199 0.000 2.967 293 W HA 0.810 5.471 4.660 0.001 0.000 0.342 293 W C -0.253 176.329 176.519 0.106 0.000 1.162 293 W CA -0.957 56.525 57.345 0.228 0.000 1.085 293 W CB 1.423 31.157 29.460 0.455 0.000 1.460 293 W HN 0.512 nan 8.180 nan 0.000 0.584 294 K N 0.731 121.274 120.400 0.238 0.000 2.502 294 K HA 0.815 5.135 4.320 0.001 0.000 0.257 294 K C -1.511 175.019 176.600 -0.118 0.000 0.938 294 K CA -0.728 55.406 56.287 -0.255 0.000 0.819 294 K CB 2.493 34.463 32.500 -0.884 0.000 1.333 294 K HN 0.491 nan 8.250 nan 0.000 0.434 295 F N -1.244 118.442 119.950 -0.439 0.000 2.645 295 F HA 0.519 5.046 4.527 0.001 0.000 0.310 295 F C -1.265 174.369 175.800 -0.278 0.000 1.102 295 F CA -1.064 56.650 58.000 -0.476 0.000 0.952 295 F CB 1.571 39.971 39.000 -1.000 0.000 1.326 295 F HN 0.337 nan 8.300 nan 0.000 0.456 296 E N 2.536 122.667 120.200 -0.115 0.000 2.200 296 E HA 0.054 4.405 4.350 0.001 0.000 0.283 296 E C -1.051 175.617 176.600 0.114 0.000 1.015 296 E CA -0.248 56.101 56.400 -0.086 0.000 0.819 296 E CB 1.584 31.283 29.700 -0.003 0.000 1.081 296 E HN 0.836 nan 8.360 nan 0.000 0.397 297 W N 2.971 124.159 121.300 -0.187 0.000 2.225 297 W HA 0.049 4.709 4.660 0.000 0.000 0.377 297 W C 0.755 177.322 176.519 0.080 0.000 1.418 297 W CA -0.451 56.904 57.345 0.016 0.000 1.562 297 W CB 0.851 30.334 29.460 0.038 0.000 1.297 297 W HN 0.484 nan 8.180 nan 0.000 0.686 298 Q N 0.490 119.747 119.800 -0.905 0.000 2.378 298 Q HA -0.046 4.294 4.340 0.001 0.000 0.205 298 Q C 0.168 175.903 176.000 -0.441 0.000 0.954 298 Q CA 0.936 56.303 55.803 -0.727 0.000 0.901 298 Q CB 0.271 28.421 28.738 -0.979 0.000 0.981 298 Q HN 0.327 nan 8.270 nan 0.000 0.483 299 R N -1.132 119.156 120.500 -0.352 0.000 2.747 299 R HA 0.353 4.693 4.340 0.001 0.000 0.272 299 R C -1.235 175.171 176.300 0.176 0.000 1.032 299 R CA -0.989 55.081 56.100 -0.050 0.000 0.896 299 R CB 0.464 30.730 30.300 -0.056 0.000 1.253 299 R HN -0.234 nan 8.270 nan 0.000 0.461 300 N N -0.539 118.212 118.700 0.085 0.000 2.371 300 N HA 0.240 4.981 4.740 0.001 0.000 0.243 300 N C -0.026 175.348 175.510 -0.227 0.000 1.287 300 N CA 0.724 53.793 53.050 0.032 0.000 0.911 300 N CB 0.607 39.088 38.487 -0.010 0.000 1.142 300 N HN 0.691 nan 8.380 nan 0.000 0.451 301 G N -0.315 108.083 108.800 -0.669 0.000 2.562 301 G HA2 0.287 4.247 3.960 0.001 0.000 0.275 301 G HA3 0.287 4.247 3.960 0.001 0.000 0.275 301 G C -0.161 174.454 174.900 -0.475 0.000 1.196 301 G CA -0.255 44.005 45.100 -1.400 0.000 0.908 301 G HN 0.447 nan 8.290 nan 0.000 0.524 302 K N 0.318 120.543 120.400 -0.293 0.000 2.350 302 K HA 0.184 4.504 4.320 0.001 0.000 0.279 302 K C 0.520 177.138 176.600 0.031 0.000 1.027 302 K CA -0.082 56.191 56.287 -0.024 0.000 0.969 302 K CB 0.457 33.024 32.500 0.112 0.000 0.954 302 K HN 0.339 nan 8.250 nan 0.000 0.474 303 K N 3.443 123.896 120.400 0.089 0.000 2.448 303 K HA -0.023 4.298 4.320 0.001 0.000 0.278 303 K C 0.190 176.946 176.600 0.259 0.000 1.009 303 K CA -0.003 56.352 56.287 0.113 0.000 0.995 303 K CB 0.472 32.994 32.500 0.038 0.000 0.917 303 K HN 0.542 nan 8.250 nan 0.000 0.481 304 Q N 1.418 121.362 119.800 0.239 0.000 2.318 304 Q HA -0.032 4.309 4.340 0.001 0.000 0.222 304 Q C 0.886 177.118 176.000 0.386 0.000 1.003 304 Q CA 0.025 56.042 55.803 0.356 0.000 0.936 304 Q CB 0.241 29.193 28.738 0.357 0.000 1.204 304 Q HN 0.603 nan 8.270 nan 0.000 0.524 305 Y N 1.451 121.946 120.300 0.325 0.000 2.151 305 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 305 Y C 2.269 178.181 175.900 0.020 0.000 1.166 305 Y CA 2.023 60.236 58.100 0.188 0.000 1.163 305 Y CB -0.475 38.041 38.460 0.093 0.000 0.974 305 Y HN 0.754 nan 8.280 nan 0.000 0.511 306 C N -0.145 119.129 119.300 -0.045 0.000 2.449 306 C HA -0.030 4.431 4.460 0.001 0.000 0.283 306 C C 1.913 176.835 174.990 -0.113 0.000 1.453 306 C CA 0.844 59.768 59.018 -0.158 0.000 1.779 306 C CB -1.433 26.337 27.740 0.050 0.000 1.779 306 C HN 0.617 nan 8.230 nan 0.000 0.546 307 E N 1.352 121.517 120.200 -0.058 0.000 2.452 307 E HA 0.037 4.388 4.350 0.001 0.000 0.197 307 E C 1.016 177.537 176.600 -0.131 0.000 1.022 307 E CA 0.560 56.927 56.400 -0.056 0.000 0.890 307 E CB 0.275 29.975 29.700 -0.001 0.000 0.918 307 E HN 0.861 nan 8.360 nan 0.000 0.496 308 T N -0.958 113.465 114.554 -0.218 0.000 2.849 308 T HA 0.439 4.790 4.350 0.001 0.000 0.284 308 T C 0.149 174.708 174.700 -0.236 0.000 1.004 308 T CA -0.618 61.321 62.100 -0.269 0.000 1.021 308 T CB 1.109 69.755 68.868 -0.369 0.000 1.013 308 T HN -0.081 nan 8.240 nan 0.000 0.527 309 L N 1.720 122.828 121.223 -0.191 0.000 2.322 309 L HA 0.460 4.800 4.340 0.001 0.000 0.281 309 L C 1.623 178.388 176.870 -0.177 0.000 1.014 309 L CA -0.945 53.810 54.840 -0.143 0.000 0.815 309 L CB 1.822 43.839 42.059 -0.070 0.000 1.247 309 L HN 0.867 nan 8.230 nan 0.000 0.421 310 K N 2.568 122.827 120.400 -0.235 0.000 2.103 310 K HA 0.025 4.345 4.320 0.001 0.000 0.204 310 K C 0.102 176.385 176.600 -0.528 0.000 1.052 310 K CA 1.135 57.165 56.287 -0.427 0.000 0.945 310 K CB 0.264 32.395 32.500 -0.616 0.000 0.722 310 K HN 0.316 nan 8.250 nan 0.000 0.443 311 F N 0.000 119.924 119.950 -0.044 0.000 2.286 311 F HA 0.000 4.528 4.527 0.001 0.000 0.279 311 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 311 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574