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 3byc_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 KQYCETLKFG IF 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 4.140 4.170 -0.051 0.000 0.288 3 I C 0.000 176.091 176.117 -0.044 0.000 1.063 3 I CA 0.000 61.266 61.300 -0.056 0.000 1.566 3 I CB 0.000 37.949 38.000 -0.086 0.000 1.214 4 P HA 0.117 4.532 4.420 -0.009 0.000 0.266 4 P C -1.990 175.312 177.300 0.003 0.000 1.195 4 P CA -0.078 63.019 63.100 -0.007 0.000 0.768 4 P CB 0.823 32.528 31.700 0.007 0.000 0.838 5 V N 1.984 121.905 119.914 0.012 0.000 2.588 5 V HA 0.351 4.711 4.120 0.046 -0.212 0.304 5 V C 0.962 177.078 176.094 0.037 0.000 1.042 5 V CA -0.876 61.444 62.300 0.033 0.000 0.877 5 V CB 1.853 33.697 31.823 0.036 0.000 0.996 5 V HN -0.083 8.110 8.190 0.007 0.000 0.425 6 I N 4.602 125.206 120.570 0.056 0.000 2.750 6 I HA 0.592 4.780 4.170 0.030 0.000 0.308 6 I C -1.358 174.767 176.117 0.013 0.000 1.016 6 I CA -0.990 60.338 61.300 0.047 0.000 1.098 6 I CB 2.499 40.553 38.000 0.091 0.000 1.279 6 I HN 0.167 nan 8.210 nan 0.000 0.454 7 E N 2.388 122.589 120.200 0.001 0.000 3.037 7 E HA 0.480 4.802 4.350 -0.047 0.000 0.220 7 E C -2.061 174.547 176.600 0.013 0.000 1.142 7 E CA -2.739 53.648 56.400 -0.022 0.000 0.888 7 E CB 1.132 30.804 29.700 -0.047 0.000 1.329 7 E HN 0.356 8.723 8.360 0.011 0.000 0.409 8 P HA 0.053 4.493 4.420 0.034 0.000 0.274 8 P C -0.363 176.964 177.300 0.046 0.000 1.256 8 P CA -0.620 62.486 63.100 0.009 0.000 0.795 8 P CB 0.591 32.273 31.700 -0.030 0.000 1.038 9 L N 1.691 122.941 121.223 0.045 0.000 2.313 9 L HA 0.171 4.602 4.340 0.151 0.000 0.282 9 L C -1.357 175.577 176.870 0.108 0.000 1.092 9 L CA -0.080 54.823 54.840 0.106 0.000 0.831 9 L CB 0.057 42.165 42.059 0.082 0.000 1.159 9 L HN -0.048 nan 8.230 nan 0.000 0.442 10 F N 5.541 125.532 119.950 0.069 0.000 2.408 10 F HA 0.312 5.159 4.527 0.254 -0.167 0.344 10 F C 0.321 176.344 175.800 0.371 0.000 1.112 10 F CA -1.061 57.058 58.000 0.198 0.000 1.096 10 F CB 1.888 40.899 39.000 0.017 0.000 1.129 10 F HN 0.251 8.812 8.300 0.436 0.000 0.486 11 T N 6.979 121.829 114.554 0.492 0.000 2.797 11 T HA 0.204 4.764 4.350 0.350 0.000 0.279 11 T C -1.525 173.357 174.700 0.303 0.000 0.991 11 T CA -0.569 61.739 62.100 0.346 0.000 0.979 11 T CB 1.709 70.662 68.868 0.142 0.000 0.943 11 T HN 0.765 9.232 8.240 0.379 0.000 0.444 12 K N 7.710 128.119 120.400 0.014 0.000 2.368 12 K HA -0.260 3.520 4.320 -0.900 0.000 0.282 12 K C -0.969 175.504 176.600 -0.212 0.000 1.035 12 K CA 0.789 56.782 56.287 -0.489 0.000 0.973 12 K CB -0.012 32.083 32.500 -0.675 0.000 0.957 12 K HN 0.502 8.794 8.250 0.070 0.000 0.474 13 V N 5.578 125.378 119.914 -0.190 0.000 2.806 13 V HA 0.117 4.240 4.120 0.005 0.000 0.239 13 V C -0.904 175.171 176.094 -0.031 0.000 1.113 13 V CA 0.682 62.972 62.300 -0.017 0.000 1.137 13 V CB 1.453 33.367 31.823 0.150 0.000 0.865 13 V HN 0.936 8.934 8.190 -0.320 0.000 0.482 14 T N -3.479 111.027 114.554 -0.079 0.000 2.786 14 T HA 0.196 4.504 4.350 -0.071 0.000 0.316 14 T C -2.567 172.068 174.700 -0.108 0.000 1.503 14 T CA -1.027 61.036 62.100 -0.061 0.000 1.019 14 T CB 0.893 69.770 68.868 0.015 0.000 1.415 14 T HN -0.594 7.563 8.240 -0.139 0.000 0.496 15 E N 3.719 123.871 120.200 -0.079 0.000 2.442 15 E HA 0.328 4.637 4.350 -0.069 0.000 0.271 15 E C -0.444 176.134 176.600 -0.036 0.000 1.002 15 E CA -0.712 55.645 56.400 -0.072 0.000 0.864 15 E CB 1.393 31.034 29.700 -0.098 0.000 1.573 15 E HN 0.491 8.815 8.360 -0.059 0.000 0.456 16 D N -0.472 119.914 120.400 -0.024 0.000 2.716 16 D HA -0.167 4.467 4.640 -0.010 0.000 0.239 16 D C -1.940 174.351 176.300 -0.016 0.000 1.125 16 D CA 1.058 55.049 54.000 -0.016 0.000 0.681 16 D CB -0.635 40.154 40.800 -0.018 0.000 1.070 16 D HN 0.277 nan 8.370 nan 0.000 0.432 17 I N 0.311 120.874 120.570 -0.011 0.000 2.495 17 I HA 0.358 4.514 4.170 -0.023 0.000 0.277 17 I C -2.933 173.171 176.117 -0.022 0.000 1.045 17 I CA -2.753 58.538 61.300 -0.015 0.000 1.135 17 I CB 1.320 39.316 38.000 -0.007 0.000 1.241 17 I HN -0.333 7.875 8.210 -0.003 0.000 0.469 18 P HA -0.201 4.184 4.420 -0.058 0.000 0.258 18 P C -0.045 177.189 177.300 -0.110 0.000 1.187 18 P CA 0.388 63.451 63.100 -0.062 0.000 0.767 18 P CB -0.443 31.225 31.700 -0.053 0.000 0.770 19 G N 4.386 113.053 108.800 -0.221 0.000 2.179 19 G HA2 -0.439 2.909 3.960 -1.076 0.000 0.257 19 G HA3 -0.439 3.390 3.960 -0.319 -0.061 0.257 19 G C 0.467 175.250 174.900 -0.194 0.000 1.010 19 G CA -0.243 44.577 45.100 -0.467 0.000 0.736 19 G HN -0.110 8.335 8.290 -0.198 -0.274 0.513 20 A N 0.978 123.796 122.820 -0.002 0.000 2.589 20 A HA -0.187 4.170 4.320 0.061 0.000 0.265 20 A C -1.154 176.590 177.584 0.267 0.000 0.973 20 A CA 0.698 52.813 52.037 0.131 0.000 0.902 20 A CB 0.212 19.304 19.000 0.154 0.000 0.846 20 A HN 0.015 nan 8.150 nan 0.000 0.489 21 E N 2.055 122.350 120.200 0.159 0.000 2.442 21 E HA 0.182 4.666 4.350 0.223 0.000 0.271 21 E C 1.550 178.195 176.600 0.076 0.000 1.002 21 E CA -0.457 56.044 56.400 0.168 0.000 0.864 21 E CB 3.350 33.152 29.700 0.170 0.000 1.573 21 E HN 0.353 8.760 8.360 0.079 0.000 0.456 22 G N 2.456 111.302 108.800 0.076 0.000 2.412 22 G HA2 -0.201 3.788 3.960 0.048 0.000 0.297 22 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.297 22 G C -2.275 172.594 174.900 -0.051 0.000 0.965 22 G CA -0.237 44.876 45.100 0.021 0.000 1.134 22 G HN 0.192 nan 8.290 nan 0.000 0.511 23 P HA 0.134 4.563 4.420 -0.302 -0.189 0.271 23 P C -1.405 175.748 177.300 -0.245 0.000 1.216 23 P CA -0.847 62.211 63.100 -0.071 0.000 0.771 23 P CB 0.900 32.770 31.700 0.283 0.000 0.864 24 V N 0.617 120.310 119.914 -0.368 0.000 3.204 24 V HA 0.198 3.736 4.120 -0.971 0.000 0.298 24 V C -2.638 173.368 176.094 -0.146 0.000 1.328 24 V CA -1.535 60.512 62.300 -0.421 0.000 1.035 24 V CB 4.238 35.893 31.823 -0.280 0.000 1.095 24 V HN 0.556 8.421 8.190 -0.542 0.000 0.442 25 F N 3.414 123.515 119.950 0.252 0.000 2.508 25 F HA 0.950 5.916 4.527 0.369 -0.217 0.325 25 F C -0.060 175.906 175.800 0.277 0.000 1.090 25 F CA -1.488 56.709 58.000 0.329 0.000 0.945 25 F CB 3.424 42.611 39.000 0.312 0.000 1.156 25 F HN 0.001 8.537 8.300 0.393 0.000 0.463 26 D N 0.997 121.679 120.400 0.469 0.000 2.529 26 D HA 0.177 4.971 4.640 0.255 0.000 0.273 26 D C 0.572 177.032 176.300 0.267 0.000 1.197 26 D CA -1.930 52.258 54.000 0.313 0.000 1.070 26 D CB 1.551 42.517 40.800 0.276 0.000 1.134 26 D HN 0.256 8.947 8.370 0.535 0.000 0.590 27 K N -2.899 117.609 120.400 0.179 0.000 2.360 27 K HA -0.249 4.144 4.320 0.122 0.000 0.201 27 K C 0.737 177.411 176.600 0.123 0.000 1.046 27 K CA 2.076 58.440 56.287 0.127 0.000 0.945 27 K CB 0.022 32.570 32.500 0.080 0.000 0.750 27 K HN 0.233 8.577 8.250 0.156 0.000 0.464 28 N N -2.163 116.629 118.700 0.152 0.000 2.353 28 N HA 0.028 4.826 4.740 0.098 0.000 0.185 28 N C 1.336 176.935 175.510 0.148 0.000 1.098 28 N CA 0.514 53.642 53.050 0.130 0.000 0.872 28 N CB 0.440 39.002 38.487 0.125 0.000 0.970 28 N HN -0.201 8.465 8.380 0.184 -0.176 0.467 29 G N 0.016 108.944 108.800 0.213 0.000 2.175 29 G HA2 -0.220 3.893 3.960 0.255 0.000 0.244 29 G HA3 -0.220 3.831 3.960 0.151 0.000 0.244 29 G C -0.555 174.570 174.900 0.375 0.000 0.982 29 G CA -0.387 44.862 45.100 0.248 0.000 0.641 29 G HN -0.198 nan 8.290 nan 0.000 0.527 30 D N 1.806 122.391 120.400 0.309 0.000 2.341 30 D HA 0.070 4.785 4.640 0.124 0.000 0.245 30 D C -1.947 174.423 176.300 0.117 0.000 1.106 30 D CA -0.364 53.732 54.000 0.159 0.000 0.905 30 D CB 0.636 41.461 40.800 0.042 0.000 1.202 30 D HN -0.460 nan 8.370 nan 0.000 0.426 31 F N 3.255 122.964 119.950 -0.401 0.000 2.436 31 F HA 0.609 4.809 4.527 -0.829 -0.170 0.340 31 F C -2.158 173.216 175.800 -0.710 0.000 1.113 31 F CA -1.745 55.845 58.000 -0.682 0.000 1.022 31 F CB 2.191 40.742 39.000 -0.749 0.000 1.128 31 F HN 0.421 8.662 8.300 -0.099 0.000 0.466 32 Y N 5.426 125.171 120.300 -0.926 0.000 2.545 32 Y HA 0.960 5.348 4.550 -0.565 -0.177 0.348 32 Y C -1.085 174.269 175.900 -0.911 0.000 1.002 32 Y CA -2.104 55.567 58.100 -0.715 0.000 1.039 32 Y CB 4.079 42.318 38.460 -0.370 0.000 1.271 32 Y HN 0.637 8.462 8.280 -0.759 0.000 0.467 33 I N -6.657 113.661 120.570 -0.421 0.000 3.102 33 I HA 0.668 4.831 4.170 -0.288 -0.166 0.310 33 I C -2.320 173.711 176.117 -0.144 0.000 1.246 33 I CA -2.289 58.826 61.300 -0.307 0.000 0.979 33 I CB 4.565 42.389 38.000 -0.293 0.000 1.267 33 I HN 0.423 8.472 8.210 -0.268 0.000 0.451 34 V N -3.958 115.904 119.914 -0.087 0.000 2.815 34 V HA 0.813 5.008 4.120 -0.072 -0.119 0.314 34 V C -1.881 174.188 176.094 -0.041 0.000 1.064 34 V CA -3.071 59.191 62.300 -0.062 0.000 0.952 34 V CB 3.192 34.982 31.823 -0.055 0.000 1.020 34 V HN 0.635 8.678 8.190 -0.069 0.106 0.439 35 A N 0.713 123.503 122.820 -0.050 0.000 2.709 35 A HA 0.805 5.184 4.320 -0.039 -0.082 0.332 35 A C -2.069 175.481 177.584 -0.058 0.000 1.241 35 A CA -3.264 48.744 52.037 -0.048 0.000 0.782 35 A CB 0.693 19.663 19.000 -0.050 0.000 1.109 35 A HN 0.914 9.027 8.150 -0.061 0.000 0.472 36 P HA -0.144 4.236 4.420 -0.066 0.000 0.221 36 P C 0.361 177.619 177.300 -0.069 0.000 1.150 36 P CA 1.651 64.717 63.100 -0.057 0.000 0.800 36 P CB 0.470 32.154 31.700 -0.027 0.000 0.787 37 E N -2.689 117.468 120.200 -0.072 0.000 2.476 37 E HA -0.031 4.279 4.350 -0.068 0.000 0.191 37 E C -0.804 175.760 176.600 -0.060 0.000 1.064 37 E CA -0.377 55.982 56.400 -0.069 0.000 0.866 37 E CB -0.157 29.497 29.700 -0.076 0.000 0.952 37 E HN -0.733 7.551 8.360 -0.078 0.029 0.492 38 V N 1.547 121.424 119.914 -0.061 0.000 2.572 38 V HA -0.236 3.856 4.120 -0.045 0.000 0.291 38 V C -0.903 175.158 176.094 -0.054 0.000 1.039 38 V CA 1.168 63.436 62.300 -0.053 0.000 1.055 38 V CB 0.319 32.110 31.823 -0.053 0.000 0.969 38 V HN -0.952 7.134 8.190 -0.065 0.065 0.482 39 E N 5.724 125.897 120.200 -0.045 0.000 2.378 39 E HA 0.527 4.962 4.350 -0.052 -0.116 0.265 39 E C -1.584 174.993 176.600 -0.037 0.000 0.932 39 E CA -1.922 54.452 56.400 -0.044 0.000 0.795 39 E CB 4.317 33.995 29.700 -0.037 0.000 1.296 39 E HN -0.090 8.247 8.360 -0.038 0.000 0.438 40 V N 0.138 120.030 119.914 -0.037 0.000 2.577 40 V HA 0.208 4.311 4.120 -0.028 0.000 0.294 40 V C 0.298 176.373 176.094 -0.031 0.000 1.052 40 V CA 0.079 62.359 62.300 -0.033 0.000 0.891 40 V CB 1.014 32.815 31.823 -0.036 0.000 1.017 40 V HN 0.352 8.517 8.190 -0.041 0.000 0.436 41 N N 9.009 127.694 118.700 -0.024 0.000 2.735 41 N HA -0.341 4.389 4.740 -0.017 0.000 0.248 41 N C 0.035 175.533 175.510 -0.020 0.000 1.083 41 N CA -0.022 53.015 53.050 -0.021 0.000 0.703 41 N CB -0.778 37.694 38.487 -0.025 0.000 1.005 41 N HN 0.780 nan 8.380 nan 0.000 0.550 42 G N -6.634 102.155 108.800 -0.018 0.000 2.184 42 G HA2 -0.382 3.696 3.960 -0.011 0.000 0.264 42 G HA3 -0.382 3.573 3.960 -0.008 0.000 0.264 42 G C -0.735 174.152 174.900 -0.021 0.000 0.975 42 G CA 0.199 45.291 45.100 -0.014 0.000 0.642 42 G HN 0.092 8.358 8.290 -0.019 0.013 0.536 43 K N 1.338 121.719 120.400 -0.032 0.000 2.123 43 K HA 0.485 4.784 4.320 -0.036 0.000 0.259 43 K C -2.479 174.088 176.600 -0.056 0.000 0.960 43 K CA -3.402 52.859 56.287 -0.042 0.000 0.872 43 K CB 0.266 32.736 32.500 -0.051 0.000 1.079 43 K HN -0.494 7.537 8.250 -0.033 0.200 0.440 44 P HA -0.045 4.319 4.420 -0.094 0.000 0.266 44 P C 0.511 177.766 177.300 -0.075 0.000 1.195 44 P CA 0.036 63.082 63.100 -0.090 0.000 0.768 44 P CB 0.456 32.083 31.700 -0.123 0.000 0.838 45 A N 5.404 128.178 122.820 -0.076 0.000 2.958 45 A HA 0.245 4.520 4.320 -0.074 0.000 0.214 45 A C -0.501 177.035 177.584 -0.080 0.000 0.902 45 A CA -0.126 51.868 52.037 -0.072 0.000 1.136 45 A CB 1.176 20.141 19.000 -0.058 0.000 1.250 45 A HN 0.264 nan 8.150 nan 0.000 0.497 46 G N -0.835 107.910 108.800 -0.092 0.000 2.562 46 G HA2 -0.154 3.881 3.960 -0.081 0.000 0.233 46 G HA3 -0.154 3.823 3.960 -0.100 -0.077 0.233 46 G C -1.858 172.980 174.900 -0.102 0.000 1.266 46 G CA 0.259 45.303 45.100 -0.094 0.000 0.852 46 G HN -0.171 8.060 8.290 -0.097 0.000 0.581 47 E N 0.508 120.655 120.200 -0.090 0.000 2.336 47 E HA 0.701 5.119 4.350 -0.106 -0.132 0.267 47 E C -1.095 175.454 176.600 -0.086 0.000 0.906 47 E CA -2.013 54.333 56.400 -0.089 0.000 0.781 47 E CB 4.750 34.410 29.700 -0.067 0.000 1.261 47 E HN -0.127 8.186 8.360 -0.079 0.000 0.436 48 I N 0.888 121.408 120.570 -0.083 0.000 2.389 48 I HA 0.281 4.410 4.170 -0.069 0.000 0.288 48 I C -1.810 174.291 176.117 -0.027 0.000 0.999 48 I CA -0.602 60.659 61.300 -0.065 0.000 1.129 48 I CB 1.373 39.322 38.000 -0.084 0.000 1.288 48 I HN 0.638 8.798 8.210 -0.085 0.000 0.444 49 L N 5.823 127.028 121.223 -0.029 0.000 2.333 49 L HA 0.764 5.248 4.340 -0.022 -0.157 0.269 49 L C -1.591 175.237 176.870 -0.070 0.000 1.010 49 L CA -1.454 53.362 54.840 -0.041 0.000 0.818 49 L CB 3.384 45.398 42.059 -0.076 0.000 1.306 49 L HN 0.903 9.102 8.230 -0.052 0.000 0.430 50 R N 1.504 121.924 120.500 -0.132 0.000 2.393 50 R HA 0.644 4.738 4.340 -0.663 -0.152 0.310 50 R C -1.798 174.349 176.300 -0.255 0.000 0.968 50 R CA -1.330 54.548 56.100 -0.369 0.000 0.867 50 R CB 2.917 33.013 30.300 -0.341 0.000 1.124 50 R HN 0.794 8.904 8.270 -0.085 0.109 0.450 51 I N 6.222 126.629 120.570 -0.272 0.000 2.404 51 I HA 0.358 4.632 4.170 -0.065 -0.143 0.293 51 I C 0.523 176.626 176.117 -0.024 0.000 0.992 51 I CA -2.442 58.811 61.300 -0.078 0.000 1.149 51 I CB 0.766 38.805 38.000 0.065 0.000 1.315 51 I HN 0.485 8.440 8.210 -0.426 0.000 0.446 52 D N 8.530 128.929 120.400 -0.003 0.000 2.316 52 D HA 0.191 4.833 4.640 0.004 0.000 0.245 52 D C 0.457 176.788 176.300 0.052 0.000 1.171 52 D CA -0.959 53.050 54.000 0.014 0.000 0.856 52 D CB 1.326 42.129 40.800 0.005 0.000 1.090 52 D HN 0.142 nan 8.370 nan 0.000 0.476 53 L N 2.272 123.537 121.223 0.070 0.000 2.456 53 L HA -0.236 4.171 4.340 0.112 0.000 0.224 53 L C 0.618 177.536 176.870 0.081 0.000 1.148 53 L CA 1.045 55.941 54.840 0.093 0.000 0.825 53 L CB 0.097 42.218 42.059 0.103 0.000 0.937 53 L HN 0.618 8.886 8.230 0.063 0.000 0.450 54 K N -3.596 116.838 120.400 0.057 0.000 2.186 54 K HA -0.077 4.274 4.320 0.051 0.000 0.202 54 K C 1.107 177.729 176.600 0.035 0.000 1.052 54 K CA 1.989 58.303 56.287 0.046 0.000 0.965 54 K CB 0.415 32.937 32.500 0.036 0.000 0.746 54 K HN -0.029 8.469 8.250 0.050 -0.217 0.457 55 T N -6.191 108.382 114.554 0.031 0.000 2.958 55 T HA 0.176 4.537 4.350 0.018 0.000 0.256 55 T C 1.092 175.803 174.700 0.018 0.000 0.983 55 T CA -1.297 60.815 62.100 0.020 0.000 0.924 55 T CB 1.695 70.571 68.868 0.013 0.000 1.136 55 T HN -0.598 7.828 8.240 0.033 -0.165 0.506 56 G N 2.205 111.022 108.800 0.029 0.000 2.179 56 G HA2 -0.365 3.655 3.960 0.053 0.000 0.260 56 G HA3 -0.365 3.687 3.960 0.014 -0.084 0.260 56 G C -0.163 174.744 174.900 0.012 0.000 0.977 56 G CA 0.312 45.428 45.100 0.028 0.000 0.641 56 G HN -0.075 8.138 8.290 0.038 0.100 0.533 57 K N 1.825 122.229 120.400 0.006 0.000 2.412 57 K HA -0.011 4.305 4.320 -0.008 0.000 0.281 57 K C -0.563 176.029 176.600 -0.014 0.000 1.027 57 K CA -0.332 55.952 56.287 -0.005 0.000 0.989 57 K CB 0.486 32.983 32.500 -0.005 0.000 0.935 57 K HN 0.056 nan 8.250 nan 0.000 0.475 58 K N 1.938 122.326 120.400 -0.020 0.000 2.098 58 K HA 0.547 4.980 4.320 -0.045 -0.140 0.258 58 K C -0.169 176.411 176.600 -0.034 0.000 0.973 58 K CA -0.603 55.663 56.287 -0.034 0.000 0.898 58 K CB 1.897 34.377 32.500 -0.033 0.000 1.057 58 K HN -0.017 8.223 8.250 -0.018 0.000 0.447 59 T N 3.685 118.212 114.554 -0.044 0.000 3.109 59 T HA 0.170 4.506 4.350 -0.024 0.000 0.311 59 T C -1.870 172.812 174.700 -0.029 0.000 1.011 59 T CA -0.332 61.749 62.100 -0.032 0.000 1.026 59 T CB 1.487 70.336 68.868 -0.031 0.000 1.047 59 T HN 0.200 8.403 8.240 -0.060 0.000 0.448 60 V N 6.826 126.727 119.914 -0.021 0.000 2.427 60 V HA 0.105 4.347 4.120 -0.023 -0.136 0.268 60 V C 0.325 176.417 176.094 -0.003 0.000 1.046 60 V CA 0.455 62.744 62.300 -0.019 0.000 0.970 60 V CB 0.041 31.849 31.823 -0.025 0.000 1.001 60 V HN 0.430 8.609 8.190 -0.019 0.000 0.476 61 I N 2.220 122.797 120.570 0.012 0.000 3.462 61 I HA 0.136 4.323 4.170 0.028 0.000 0.290 61 I C -1.111 175.016 176.117 0.016 0.000 1.236 61 I CA -0.017 61.302 61.300 0.031 0.000 1.418 61 I CB 0.919 38.966 38.000 0.078 0.000 1.102 61 I HN 0.401 8.619 8.210 0.013 0.000 0.441 62 C N -0.947 118.344 119.300 -0.016 0.000 2.891 62 C HA 0.159 4.613 4.460 -0.011 0.000 0.342 62 C C -1.599 173.327 174.990 -0.106 0.000 1.126 62 C CA -0.419 58.569 59.018 -0.049 0.000 1.322 62 C CB 2.014 29.712 27.740 -0.071 0.000 1.763 62 C HN -0.366 7.851 8.230 -0.023 0.000 0.491 63 K N 8.274 128.599 120.400 -0.124 0.000 2.624 63 K HA 0.578 4.810 4.320 -0.148 0.000 0.200 63 K C -1.683 174.778 176.600 -0.233 0.000 1.036 63 K CA -2.279 53.924 56.287 -0.141 0.000 1.029 63 K CB 0.642 33.098 32.500 -0.074 0.000 1.317 63 K HN 0.072 nan 8.250 nan 0.000 0.555 64 P HA -0.031 3.566 4.420 -1.372 0.000 0.265 64 P C -1.815 175.292 177.300 -0.322 0.000 1.193 64 P CA 0.131 62.788 63.100 -0.739 0.000 0.765 64 P CB 0.563 31.808 31.700 -0.758 0.000 0.823 65 E N 1.266 121.390 120.200 -0.126 0.000 2.347 65 E HA 0.359 4.923 4.350 0.026 -0.198 0.285 65 E C -1.223 175.519 176.600 0.237 0.000 0.925 65 E CA -0.229 56.214 56.400 0.070 0.000 0.779 65 E CB 1.545 31.277 29.700 0.053 0.000 1.233 65 E HN -0.076 8.232 8.360 -0.088 0.000 0.414 66 V N 5.714 125.743 119.914 0.192 0.000 2.443 66 V HA 0.362 4.596 4.120 0.189 0.000 0.293 66 V C 0.619 176.834 176.094 0.201 0.000 1.021 66 V CA -0.709 61.706 62.300 0.191 0.000 0.848 66 V CB 0.442 32.359 31.823 0.157 0.000 0.998 66 V HN 0.324 nan 8.190 nan 0.000 0.424 67 N N 6.668 125.456 118.700 0.147 0.000 2.721 67 N HA -0.301 4.492 4.740 0.089 0.000 0.249 67 N C -0.153 175.434 175.510 0.129 0.000 1.072 67 N CA 0.922 54.062 53.050 0.149 0.000 0.710 67 N CB -0.857 37.744 38.487 0.190 0.000 0.993 67 N HN 0.678 nan 8.380 nan 0.000 0.547 68 G N -6.586 102.237 108.800 0.039 0.000 2.176 68 G HA2 -0.325 3.584 3.960 -0.085 0.000 0.253 68 G HA3 -0.325 3.516 3.960 -0.199 0.000 0.253 68 G C -0.503 174.240 174.900 -0.263 0.000 0.979 68 G CA -0.026 45.000 45.100 -0.123 0.000 0.641 68 G HN -0.080 8.399 8.290 0.066 -0.150 0.530 69 Y N 1.911 122.210 120.300 -0.001 0.000 2.353 69 Y HA 0.005 4.543 4.550 -0.021 0.000 0.340 69 Y C 0.688 176.569 175.900 -0.032 0.000 0.972 69 Y CA -0.710 57.380 58.100 -0.016 0.000 1.157 69 Y CB 0.671 39.125 38.460 -0.011 0.000 1.157 69 Y HN -0.480 7.753 8.280 0.237 0.189 0.495 70 G N 4.923 113.748 108.800 0.041 0.000 2.527 70 G HA2 0.356 4.300 3.960 -0.026 0.000 0.248 70 G HA3 0.356 4.290 3.960 -0.044 0.000 0.248 70 G C -1.389 173.492 174.900 -0.033 0.000 1.231 70 G CA -0.685 44.405 45.100 -0.017 0.000 0.838 70 G HN 0.073 nan 8.290 nan 0.000 0.570 71 G N -1.972 106.776 108.800 -0.086 0.000 2.502 71 G HA2 0.455 4.368 3.960 -0.080 0.000 0.305 71 G HA3 0.455 4.456 3.960 -0.137 -0.123 0.305 71 G C -2.001 172.830 174.900 -0.116 0.000 1.190 71 G CA -1.162 43.875 45.100 -0.105 0.000 0.933 71 G HN -0.264 7.960 8.290 -0.110 0.000 0.503 72 I N -1.258 119.246 120.570 -0.111 0.000 2.862 72 I HA 0.426 4.533 4.170 -0.104 0.000 0.285 72 I C -2.132 173.943 176.117 -0.070 0.000 1.339 72 I CA -3.038 58.200 61.300 -0.102 0.000 1.002 72 I CB 1.350 39.270 38.000 -0.134 0.000 1.618 72 I HN 0.354 9.013 8.210 -0.099 -0.508 0.593 73 P HA 0.084 4.598 4.420 -0.072 -0.137 0.271 73 P C -1.313 175.964 177.300 -0.037 0.000 1.226 73 P CA -0.293 62.763 63.100 -0.074 0.000 0.765 73 P CB -0.193 31.444 31.700 -0.104 0.000 0.835 74 A N 3.006 125.817 122.820 -0.015 0.000 2.377 74 A HA 0.297 4.635 4.320 0.030 0.000 0.209 74 A C -1.013 176.590 177.584 0.032 0.000 1.359 74 A CA -0.097 51.954 52.037 0.024 0.000 1.026 74 A CB 3.086 22.118 19.000 0.052 0.000 1.224 74 A HN 0.804 8.940 8.150 -0.024 0.000 0.528 75 G N -2.059 106.746 108.800 0.008 0.000 2.733 75 G HA2 0.382 4.360 3.960 0.030 0.000 0.297 75 G HA3 0.382 4.481 3.960 0.024 -0.125 0.297 75 G C -2.894 172.004 174.900 -0.002 0.000 1.422 75 G CA -0.073 45.036 45.100 0.016 0.000 0.942 75 G HN -0.643 7.641 8.290 -0.010 0.000 0.510 76 C N 0.329 119.630 119.300 0.002 0.000 2.994 76 C HA 1.031 5.725 4.460 0.015 -0.225 0.304 76 C C -1.021 174.001 174.990 0.054 0.000 1.273 76 C CA -1.551 57.469 59.018 0.004 0.000 1.537 76 C CB 5.208 32.917 27.740 -0.053 0.000 2.001 76 C HN 0.275 8.512 8.230 0.012 0.000 0.471 77 Q N -0.082 119.793 119.800 0.126 0.000 2.340 77 Q HA 0.382 4.878 4.340 0.261 0.000 0.276 77 Q C -1.712 174.521 176.000 0.388 0.000 1.048 77 Q CA -1.298 54.659 55.803 0.257 0.000 0.832 77 Q CB 5.386 34.223 28.738 0.166 0.000 1.373 77 Q HN 0.327 8.678 8.270 0.136 0.000 0.409 78 C N 3.334 122.894 119.300 0.433 0.000 2.365 78 C HA 0.450 5.226 4.460 0.324 -0.121 0.351 78 C C -0.164 175.120 174.990 0.490 0.000 1.240 78 C CA -1.362 57.884 59.018 0.380 0.000 2.062 78 C CB 1.607 29.502 27.740 0.258 0.000 2.387 78 C HN 0.575 9.074 8.230 0.447 0.000 0.537 79 D N 6.304 126.974 120.400 0.450 0.000 2.377 79 D HA 0.073 4.862 4.640 0.248 0.000 0.245 79 D C -0.261 176.057 176.300 0.030 0.000 1.196 79 D CA -0.229 53.968 54.000 0.328 0.000 0.962 79 D CB 2.165 43.263 40.800 0.495 0.000 1.127 79 D HN 0.396 9.005 8.370 0.398 0.000 0.471 80 R N 0.758 121.137 120.500 -0.201 0.000 2.072 80 R HA -0.024 4.130 4.340 -0.311 0.000 0.214 80 R C 0.275 176.473 176.300 -0.170 0.000 1.168 80 R CA 1.985 57.850 56.100 -0.392 0.000 1.020 80 R CB 0.558 30.238 30.300 -1.033 0.000 0.914 80 R HN 0.216 8.402 8.270 -0.139 0.000 0.449 81 D N -0.904 119.439 120.400 -0.095 0.000 2.350 81 D HA -0.145 4.474 4.640 -0.034 0.000 0.216 81 D C -1.203 175.117 176.300 0.033 0.000 0.968 81 D CA 1.653 55.643 54.000 -0.016 0.000 0.894 81 D CB 0.014 40.823 40.800 0.014 0.000 0.909 81 D HN 0.215 8.531 8.370 -0.089 0.000 0.520 82 A N -2.348 120.504 122.820 0.053 0.000 2.549 82 A HA 0.104 4.453 4.320 0.050 0.000 0.297 82 A C -2.913 174.712 177.584 0.068 0.000 1.061 82 A CA -1.140 50.935 52.037 0.063 0.000 0.690 82 A CB 2.497 21.543 19.000 0.077 0.000 1.287 82 A HN -0.787 7.337 8.150 0.055 0.059 0.402 83 N N 1.712 120.444 118.700 0.054 0.000 2.739 83 N HA -0.004 4.777 4.740 0.068 0.000 0.266 83 N C -0.667 174.863 175.510 0.033 0.000 1.168 83 N CA -0.014 53.069 53.050 0.055 0.000 1.055 83 N CB -0.339 38.182 38.487 0.057 0.000 1.393 83 N HN 0.001 8.409 8.380 0.046 0.000 0.514 84 Q N 2.200 122.027 119.800 0.045 0.000 2.416 84 Q HA 0.521 4.823 4.340 -0.064 0.000 0.281 84 Q C -2.186 173.814 176.000 0.001 0.000 1.067 84 Q CA -0.993 54.798 55.803 -0.021 0.000 0.809 84 Q CB 2.939 31.647 28.738 -0.050 0.000 1.418 84 Q HN -0.317 nan 8.270 nan 0.000 0.411 85 L N -0.018 121.139 121.223 -0.111 0.000 2.322 85 L HA 0.554 5.090 4.340 0.098 -0.137 0.279 85 L C -1.144 175.652 176.870 -0.123 0.000 1.036 85 L CA -0.988 53.816 54.840 -0.060 0.000 0.807 85 L CB 2.134 44.077 42.059 -0.194 0.000 1.226 85 L HN 0.637 8.767 8.230 -0.166 0.000 0.433 86 F N 2.971 122.939 119.950 0.030 0.000 2.404 86 F HA 0.578 5.267 4.527 -0.022 -0.175 0.354 86 F C -0.708 175.050 175.800 -0.069 0.000 1.122 86 F CA -0.838 57.153 58.000 -0.014 0.000 1.080 86 F CB 1.648 40.638 39.000 -0.016 0.000 1.131 86 F HN 0.867 9.394 8.300 0.379 0.000 0.471 87 V N 4.814 124.735 119.914 0.012 0.000 2.487 87 V HA 0.612 4.922 4.120 -0.014 -0.198 0.298 87 V C -1.215 174.853 176.094 -0.044 0.000 1.028 87 V CA -2.618 59.663 62.300 -0.032 0.000 0.860 87 V CB 2.511 34.283 31.823 -0.085 0.000 0.991 87 V HN 0.973 9.023 8.190 -0.048 0.112 0.427 88 A N 7.381 130.178 122.820 -0.037 0.000 2.354 88 A HA 0.291 4.693 4.320 -0.065 -0.120 0.281 88 A C -2.027 175.529 177.584 -0.047 0.000 1.174 88 A CA -0.979 51.029 52.037 -0.047 0.000 0.828 88 A CB 1.335 20.315 19.000 -0.032 0.000 1.099 88 A HN 0.949 8.978 8.150 -0.024 0.107 0.516 89 D N 5.590 125.956 120.400 -0.057 0.000 2.502 89 D HA 0.505 5.264 4.640 -0.048 -0.148 0.249 89 D C 0.915 177.201 176.300 -0.023 0.000 1.092 89 D CA -1.716 52.253 54.000 -0.052 0.000 0.839 89 D CB 3.663 44.416 40.800 -0.079 0.000 1.264 89 D HN 0.836 9.057 8.370 -0.068 0.109 0.511 90 M N 4.161 123.765 119.600 0.007 0.000 2.446 90 M HA -0.296 4.376 4.480 0.081 -0.143 0.263 90 M C 1.742 178.109 176.300 0.111 0.000 1.066 90 M CA 2.626 57.976 55.300 0.083 0.000 1.087 90 M CB -0.552 32.139 32.600 0.152 0.000 1.406 90 M HN 0.792 8.989 8.290 -0.005 0.091 0.459 91 R N -3.032 117.478 120.500 0.016 0.000 2.225 91 R HA 0.203 4.595 4.340 0.088 0.000 0.194 91 R C 1.159 177.453 176.300 -0.011 0.000 0.949 91 R CA 0.505 56.613 56.100 0.014 0.000 1.088 91 R CB 1.165 31.436 30.300 -0.047 0.000 1.106 91 R HN 0.297 8.862 8.270 -0.024 -0.310 0.566 92 L N -4.637 116.567 121.223 -0.033 0.000 2.616 92 L HA 0.053 4.369 4.340 -0.039 0.000 0.229 92 L C -0.248 176.585 176.870 -0.062 0.000 1.110 92 L CA -0.339 54.476 54.840 -0.042 0.000 0.884 92 L CB 0.804 42.841 42.059 -0.037 0.000 1.115 92 L HN -0.134 8.449 8.230 -0.041 -0.378 0.481 93 G N -1.174 107.584 108.800 -0.070 0.000 2.742 93 G HA2 -0.327 3.567 3.960 -0.109 0.000 0.255 93 G HA3 -0.327 3.550 3.960 -0.138 0.000 0.255 93 G C -1.959 172.862 174.900 -0.131 0.000 1.322 93 G CA 0.033 45.065 45.100 -0.114 0.000 0.967 93 G HN -0.318 7.943 8.290 -0.049 0.000 0.556 94 L N 3.679 124.800 121.223 -0.169 0.000 2.333 94 L HA 0.770 5.034 4.340 -0.127 0.000 0.280 94 L C -1.750 175.037 176.870 -0.139 0.000 1.004 94 L CA -0.363 54.377 54.840 -0.168 0.000 0.820 94 L CB 1.747 43.648 42.059 -0.263 0.000 1.247 94 L HN 0.010 nan 8.230 nan 0.000 0.416 95 L N 3.374 124.534 121.223 -0.105 0.000 2.319 95 L HA 0.672 5.111 4.340 -0.065 -0.137 0.267 95 L C -1.451 175.312 176.870 -0.179 0.000 1.011 95 L CA -1.599 53.188 54.840 -0.088 0.000 0.818 95 L CB 3.432 45.460 42.059 -0.051 0.000 1.316 95 L HN 0.686 8.755 8.230 -0.092 0.107 0.432 96 V N 1.354 121.143 119.914 -0.208 0.000 2.444 96 V HA 0.694 4.660 4.120 -0.583 -0.196 0.294 96 V C -1.239 174.746 176.094 -0.182 0.000 1.022 96 V CA -1.729 60.330 62.300 -0.403 0.000 0.850 96 V CB 1.067 32.584 31.823 -0.511 0.000 0.992 96 V HN 0.515 8.648 8.190 -0.094 0.000 0.426 97 V N 7.821 127.625 119.914 -0.184 0.000 2.495 97 V HA 0.416 4.680 4.120 0.019 -0.132 0.298 97 V C -0.929 175.101 176.094 -0.107 0.000 1.031 97 V CA -2.035 60.216 62.300 -0.081 0.000 0.871 97 V CB 2.135 33.900 31.823 -0.097 0.000 0.988 97 V HN 1.232 9.155 8.190 -0.261 0.110 0.432 98 Q N 5.844 125.613 119.800 -0.052 0.000 2.260 98 Q HA 0.310 4.611 4.340 -0.066 0.000 0.238 98 Q C 0.858 176.835 176.000 -0.039 0.000 0.948 98 Q CA -1.566 54.209 55.803 -0.048 0.000 0.895 98 Q CB 1.141 29.865 28.738 -0.023 0.000 1.218 98 Q HN 0.648 8.913 8.270 -0.008 0.000 0.470 99 T N -0.719 113.821 114.554 -0.024 0.000 3.051 99 T HA -0.280 4.065 4.350 -0.008 0.000 0.269 99 T C 1.207 175.943 174.700 0.060 0.000 1.127 99 T CA 1.689 63.803 62.100 0.025 0.000 1.107 99 T CB 0.148 69.063 68.868 0.078 0.000 0.898 99 T HN 0.557 8.785 8.240 -0.020 0.000 0.517 100 D N -0.308 120.114 120.400 0.036 0.000 2.349 100 D HA 0.054 4.723 4.640 0.047 0.000 0.215 100 D C 1.627 177.952 176.300 0.041 0.000 1.016 100 D CA -0.348 53.675 54.000 0.038 0.000 0.870 100 D CB -0.478 40.337 40.800 0.026 0.000 0.917 100 D HN -0.281 nan 8.370 nan 0.000 0.524 101 G N 1.143 109.969 108.800 0.044 0.000 2.238 101 G HA2 -0.173 3.818 3.960 0.052 0.000 0.217 101 G HA3 -0.173 3.822 3.960 0.058 0.000 0.217 101 G C -0.520 174.447 174.900 0.112 0.000 0.996 101 G CA -0.467 44.670 45.100 0.062 0.000 0.632 101 G HN 0.111 nan 8.290 nan 0.000 0.503 102 T N 0.037 114.637 114.554 0.077 0.000 2.918 102 T HA 0.129 4.538 4.350 0.099 0.000 0.302 102 T C -1.743 173.027 174.700 0.117 0.000 1.045 102 T CA -0.632 61.507 62.100 0.065 0.000 1.114 102 T CB 0.790 69.645 68.868 -0.022 0.000 0.965 102 T HN -0.324 nan 8.240 nan 0.000 0.540 103 F N -0.412 119.497 119.950 -0.067 0.000 2.613 103 F HA 0.902 5.513 4.527 -0.111 -0.151 0.314 103 F C -1.797 173.952 175.800 -0.085 0.000 1.075 103 F CA -2.913 55.033 58.000 -0.091 0.000 0.945 103 F CB 3.602 42.547 39.000 -0.092 0.000 1.310 103 F HN -0.035 8.116 8.300 -0.249 0.000 0.467 104 E N 0.976 121.138 120.200 -0.063 0.000 2.293 104 E HA 0.327 4.505 4.350 -0.287 0.000 0.270 104 E C -1.757 174.835 176.600 -0.013 0.000 0.879 104 E CA -1.965 54.352 56.400 -0.140 0.000 0.756 104 E CB 4.273 33.898 29.700 -0.125 0.000 1.208 104 E HN 0.483 8.882 8.360 0.065 0.000 0.428 105 E N 6.109 126.293 120.200 -0.027 0.000 2.259 105 E HA -0.051 4.313 4.350 0.024 0.000 0.281 105 E C 0.845 177.405 176.600 -0.067 0.000 1.037 105 E CA 0.036 56.431 56.400 -0.009 0.000 0.854 105 E CB 0.451 30.152 29.700 0.001 0.000 1.051 105 E HN 0.438 8.747 8.360 -0.084 0.000 0.409 106 I N 5.343 125.843 120.570 -0.116 0.000 2.277 106 I HA -0.038 4.065 4.170 -0.111 0.000 0.243 106 I C 0.373 176.407 176.117 -0.138 0.000 1.094 106 I CA 0.307 61.507 61.300 -0.168 0.000 1.393 106 I CB -0.130 37.656 38.000 -0.357 0.000 1.078 106 I HN 0.270 nan 8.210 nan 0.000 0.417 107 A N -2.492 120.238 122.820 -0.151 0.000 2.589 107 A HA 0.155 4.434 4.320 -0.069 0.000 0.296 107 A C -2.121 175.399 177.584 -0.106 0.000 1.062 107 A CA -0.314 51.656 52.037 -0.111 0.000 0.686 107 A CB 2.135 21.062 19.000 -0.121 0.000 1.282 107 A HN -0.149 7.899 8.150 -0.170 0.000 0.404 108 K N 0.446 120.803 120.400 -0.072 0.000 2.348 108 K HA 0.077 4.350 4.320 -0.078 0.000 0.194 108 K C 0.227 176.791 176.600 -0.060 0.000 1.052 108 K CA 0.964 57.211 56.287 -0.066 0.000 1.004 108 K CB 0.414 32.885 32.500 -0.048 0.000 0.873 108 K HN 0.478 8.695 8.250 -0.054 0.000 0.523 109 K N -0.708 119.663 120.400 -0.048 0.000 2.482 109 K HA 0.364 4.671 4.320 -0.021 0.000 0.257 109 K C -0.237 176.354 176.600 -0.015 0.000 0.969 109 K CA -0.984 55.288 56.287 -0.024 0.000 0.842 109 K CB 1.151 33.645 32.500 -0.009 0.000 1.359 109 K HN -0.648 nan 8.250 nan 0.000 0.441 110 D N 1.185 121.599 120.400 0.025 0.000 2.478 110 D HA 0.076 4.735 4.640 0.031 0.000 0.274 110 D C 1.274 177.604 176.300 0.051 0.000 1.234 110 D CA -0.590 53.446 54.000 0.060 0.000 1.069 110 D CB 0.655 41.558 40.800 0.172 0.000 1.113 110 D HN -0.017 nan 8.370 nan 0.000 0.571 111 S N -1.855 113.881 115.700 0.060 0.000 2.507 111 S HA -0.103 4.386 4.470 0.031 0.000 0.235 111 S C 0.996 175.613 174.600 0.028 0.000 0.988 111 S CA 0.988 59.211 58.200 0.038 0.000 0.944 111 S CB 0.029 63.248 63.200 0.032 0.000 0.762 111 S HN -0.045 nan 8.310 nan 0.000 0.526 112 E N 1.281 121.502 120.200 0.034 0.000 2.476 112 E HA 0.113 4.473 4.350 0.016 0.000 0.196 112 E C 0.958 177.570 176.600 0.019 0.000 1.029 112 E CA 0.287 56.701 56.400 0.022 0.000 0.896 112 E CB 0.638 30.351 29.700 0.021 0.000 1.012 112 E HN 0.545 nan 8.360 nan 0.000 0.475 113 G N 2.189 111.002 108.800 0.020 0.000 2.184 113 G HA2 -0.387 3.579 3.960 0.010 0.000 0.264 113 G HA3 -0.387 3.578 3.960 0.008 0.000 0.264 113 G C -0.638 174.269 174.900 0.012 0.000 0.975 113 G CA -0.248 44.859 45.100 0.012 0.000 0.642 113 G HN 0.180 nan 8.290 nan 0.000 0.536 114 R N 0.700 121.215 120.500 0.024 0.000 2.441 114 R HA -0.008 4.339 4.340 0.011 0.000 0.284 114 R C 0.526 176.842 176.300 0.026 0.000 1.070 114 R CA -0.463 55.652 56.100 0.025 0.000 1.047 114 R CB 0.752 31.074 30.300 0.037 0.000 1.016 114 R HN -0.319 8.142 8.270 0.034 -0.171 0.477 115 R N 3.380 123.886 120.500 0.010 0.000 2.640 115 R HA -0.157 4.175 4.340 -0.014 0.000 0.270 115 R C 1.069 177.381 176.300 0.019 0.000 1.024 115 R CA 0.214 56.313 56.100 -0.002 0.000 1.085 115 R CB 0.326 30.614 30.300 -0.020 0.000 0.963 115 R HN 0.297 nan 8.270 nan 0.000 0.426 116 M N 3.696 123.286 119.600 -0.016 0.000 2.245 116 M HA -0.124 4.350 4.480 -0.010 0.000 0.330 116 M C -0.506 175.802 176.300 0.013 0.000 1.098 116 M CA 0.229 55.504 55.300 -0.042 0.000 1.172 116 M CB 1.053 33.564 32.600 -0.149 0.000 1.467 116 M HN 0.277 8.443 8.290 -0.039 0.101 0.454 117 Q N 2.084 121.935 119.800 0.086 0.000 2.215 117 Q HA 0.311 4.829 4.340 0.079 -0.130 0.256 117 Q C 0.440 176.473 176.000 0.056 0.000 0.972 117 Q CA -1.066 54.807 55.803 0.118 0.000 0.889 117 Q CB 3.436 32.313 28.738 0.233 0.000 1.281 117 Q HN -0.272 8.061 8.270 0.106 0.000 0.456 118 G N -0.393 108.446 108.800 0.064 0.000 2.398 118 G HA2 -0.041 4.002 3.960 0.013 0.000 0.246 118 G HA3 -0.041 4.125 3.960 0.095 -0.148 0.246 118 G C -1.595 173.320 174.900 0.024 0.000 1.289 118 G CA 0.102 45.231 45.100 0.049 0.000 0.869 118 G HN 0.392 8.733 8.290 0.086 0.000 0.543 119 C N 3.442 122.736 119.300 -0.010 0.000 2.358 119 C HA 0.225 4.794 4.460 -0.017 -0.119 0.354 119 C C -0.685 174.288 174.990 -0.028 0.000 1.183 119 C CA -0.061 58.942 59.018 -0.025 0.000 2.150 119 C CB 3.458 31.167 27.740 -0.050 0.000 2.361 119 C HN -0.048 8.099 8.230 -0.025 0.067 0.535 120 N N -0.343 118.332 118.700 -0.043 0.000 2.612 120 N HA 0.092 4.837 4.740 0.007 0.000 0.224 120 N C -1.539 173.973 175.510 0.004 0.000 1.051 120 N CA 1.013 54.053 53.050 -0.018 0.000 0.889 120 N CB 3.201 41.660 38.487 -0.046 0.000 1.449 120 N HN 0.408 8.755 8.380 -0.055 0.000 0.442 121 D N -3.221 117.174 120.400 -0.008 0.000 2.579 121 D HA 0.356 5.006 4.640 0.016 0.000 0.257 121 D C -2.592 173.705 176.300 -0.006 0.000 1.176 121 D CA -1.052 52.953 54.000 0.009 0.000 0.914 121 D CB 4.039 44.858 40.800 0.032 0.000 1.431 121 D HN -0.484 7.869 8.370 -0.028 0.000 0.454 122 C N -3.568 115.732 119.300 0.001 0.000 3.288 122 C HA 1.090 5.709 4.460 -0.011 -0.166 0.318 122 C C -1.953 173.035 174.990 -0.004 0.000 1.356 122 C CA -2.749 56.251 59.018 -0.030 0.000 1.359 122 C CB 5.066 32.741 27.740 -0.109 0.000 1.688 122 C HN 0.168 8.412 8.230 0.023 0.000 0.467 123 A N -0.615 122.199 122.820 -0.009 0.000 2.488 123 A HA 0.378 4.961 4.320 0.105 -0.201 0.295 123 A C -2.436 175.204 177.584 0.093 0.000 1.045 123 A CA -0.437 51.648 52.037 0.079 0.000 0.703 123 A CB 2.766 21.847 19.000 0.134 0.000 1.271 123 A HN 0.804 8.943 8.150 -0.019 0.000 0.400 124 F N 2.849 122.892 119.950 0.155 0.000 2.389 124 F HA 0.683 5.396 4.527 -0.024 -0.201 0.337 124 F C 0.634 176.522 175.800 0.146 0.000 1.112 124 F CA -0.209 57.825 58.000 0.057 0.000 1.192 124 F CB 2.007 40.992 39.000 -0.025 0.000 1.185 124 F HN 0.036 8.822 8.300 0.329 -0.289 0.552 125 D N -0.620 120.007 120.400 0.378 0.000 2.385 125 D HA 0.118 4.996 4.640 0.396 0.000 0.254 125 D C 0.722 177.209 176.300 0.313 0.000 1.053 125 D CA -1.853 52.377 54.000 0.383 0.000 0.992 125 D CB 1.081 42.117 40.800 0.393 0.000 1.145 125 D HN 0.243 8.806 8.370 0.321 0.000 0.523 126 Y N -2.944 117.603 120.300 0.412 0.000 2.680 126 Y HA -0.214 4.471 4.550 0.224 0.000 0.303 126 Y C 0.234 176.198 175.900 0.106 0.000 1.166 126 Y CA 0.106 58.293 58.100 0.145 0.000 1.344 126 Y CB -0.868 37.557 38.460 -0.058 0.000 1.002 126 Y HN 0.361 9.208 8.280 0.944 0.000 0.537 127 E N -4.524 115.790 120.200 0.191 0.000 2.479 127 E HA -0.006 4.414 4.350 0.116 0.000 0.193 127 E C 0.717 177.273 176.600 -0.074 0.000 1.049 127 E CA -0.107 56.344 56.400 0.084 0.000 0.870 127 E CB 0.727 30.482 29.700 0.090 0.000 0.944 127 E HN -0.377 8.311 8.360 0.222 -0.195 0.492 128 G N -1.045 107.534 108.800 -0.369 0.000 2.159 128 G HA2 -0.327 2.582 3.960 -1.751 0.000 0.227 128 G HA3 -0.327 3.413 3.960 -0.366 0.000 0.227 128 G C -0.731 174.018 174.900 -0.252 0.000 0.986 128 G CA -0.089 44.614 45.100 -0.661 0.000 0.651 128 G HN -0.170 7.796 8.290 -0.375 0.098 0.523 129 N N 0.330 118.946 118.700 -0.140 0.000 2.518 129 N HA 0.052 4.739 4.740 -0.269 -0.108 0.283 129 N C -1.938 173.438 175.510 -0.222 0.000 1.119 129 N CA 0.587 53.495 53.050 -0.236 0.000 0.983 129 N CB 1.753 40.027 38.487 -0.355 0.000 1.139 129 N HN -0.439 8.131 8.380 -0.095 -0.247 0.465 130 L N 3.189 124.166 121.223 -0.410 0.000 2.298 130 L HA 0.299 4.477 4.340 -0.486 -0.129 0.284 130 L C -1.951 174.639 176.870 -0.467 0.000 1.013 130 L CA -1.071 53.461 54.840 -0.512 0.000 0.824 130 L CB 2.158 43.810 42.059 -0.678 0.000 1.221 130 L HN 0.316 8.310 8.230 -0.394 0.000 0.418 131 W N 7.237 128.434 121.300 -0.172 0.000 2.338 131 W HA 0.453 5.225 4.660 -0.084 -0.163 0.307 131 W C -0.646 175.801 176.519 -0.119 0.000 1.167 131 W CA -1.069 56.205 57.345 -0.120 0.000 1.208 131 W CB 0.846 30.233 29.460 -0.122 0.000 1.228 131 W HN 0.880 9.104 8.180 0.073 0.000 0.499 132 I N 2.913 123.548 120.570 0.109 0.000 2.608 132 I HA 0.735 5.075 4.170 0.013 -0.162 0.295 132 I C -0.536 175.615 176.117 0.056 0.000 1.049 132 I CA -1.558 59.774 61.300 0.052 0.000 1.063 132 I CB 4.307 42.325 38.000 0.031 0.000 1.248 132 I HN 1.042 9.225 8.210 0.134 0.107 0.424 133 T N 1.720 116.269 114.554 -0.008 0.000 2.875 133 T HA 0.522 4.806 4.350 -0.110 0.000 0.284 133 T C -0.972 173.702 174.700 -0.043 0.000 0.995 133 T CA -1.951 60.103 62.100 -0.077 0.000 1.060 133 T CB 1.558 70.342 68.868 -0.139 0.000 0.967 133 T HN 0.627 8.858 8.240 -0.015 0.000 0.476 134 A N 2.590 125.377 122.820 -0.057 0.000 2.893 134 A HA 0.825 5.243 4.320 -0.024 -0.113 0.333 134 A C -2.247 175.256 177.584 -0.135 0.000 1.152 134 A CA -3.091 48.941 52.037 -0.009 0.000 0.782 134 A CB 1.250 20.394 19.000 0.240 0.000 1.108 134 A HN 0.949 9.030 8.150 -0.116 0.000 0.469 135 P HA 0.297 4.419 4.420 -0.498 0.000 0.240 135 P C 0.667 177.749 177.300 -0.363 0.000 1.190 135 P CA 0.469 63.218 63.100 -0.584 0.000 0.781 135 P CB 0.205 31.032 31.700 -1.455 0.000 0.931 136 A N -0.830 121.914 122.820 -0.127 0.000 2.246 136 A HA 0.329 4.651 4.320 0.003 0.000 0.291 136 A C 0.544 178.259 177.584 0.218 0.000 1.103 136 A CA -1.471 50.591 52.037 0.041 0.000 0.844 136 A CB 1.473 20.536 19.000 0.105 0.000 1.136 136 A HN -0.592 nan 8.150 nan 0.000 0.500 137 G N -2.384 106.536 108.800 0.201 0.000 2.504 137 G HA2 0.114 4.149 3.960 0.125 0.000 0.257 137 G HA3 0.114 4.027 3.960 -0.079 0.000 0.257 137 G C -1.635 173.290 174.900 0.042 0.000 1.451 137 G CA -1.382 43.764 45.100 0.077 0.000 1.059 137 G HN -0.175 8.165 8.290 0.083 0.000 0.550 138 E N -1.692 118.495 120.200 -0.021 0.000 2.437 138 E HA -0.085 4.454 4.350 0.011 -0.182 0.263 138 E C 1.292 177.893 176.600 0.000 0.000 1.030 138 E CA 0.194 56.588 56.400 -0.011 0.000 0.934 138 E CB 0.535 30.210 29.700 -0.042 0.000 0.943 138 E HN 0.166 8.476 8.360 -0.083 0.000 0.444 139 V N 3.132 123.036 119.914 -0.017 0.000 3.237 139 V HA 0.046 4.171 4.120 0.008 0.000 0.305 139 V C 1.824 177.864 176.094 -0.090 0.000 1.096 139 V CA -0.217 62.063 62.300 -0.033 0.000 1.130 139 V CB -0.029 31.761 31.823 -0.056 0.000 1.048 139 V HN 0.011 nan 8.190 nan 0.000 0.484 140 A N 4.285 127.035 122.820 -0.117 0.000 1.745 140 A HA -0.294 3.929 4.320 -0.161 0.000 0.339 140 A C -0.790 176.460 177.584 -0.557 0.000 4.536 140 A CA 2.498 54.365 52.037 -0.284 0.000 1.018 140 A CB -3.055 15.759 19.000 -0.310 0.000 0.591 140 A HN 0.587 nan 8.150 nan 0.000 0.481 141 P HA -0.269 3.438 4.420 -1.188 0.000 0.216 141 P C -0.150 176.996 177.300 -0.257 0.000 1.150 141 P CA 0.482 63.203 63.100 -0.632 0.000 0.843 141 P CB 0.079 31.576 31.700 -0.339 0.000 0.787 142 A N 1.244 123.966 122.820 -0.163 0.000 2.483 142 A HA -0.154 4.134 4.320 -0.054 0.000 0.238 142 A C -0.964 176.615 177.584 -0.008 0.000 1.070 142 A CA -0.081 51.916 52.037 -0.067 0.000 0.770 142 A CB 0.944 19.908 19.000 -0.060 0.000 1.008 142 A HN -0.605 7.432 8.150 -0.182 0.004 0.497 143 D N 1.342 121.753 120.400 0.018 0.000 2.458 143 D HA -0.214 4.488 4.640 0.104 0.000 0.243 143 D C 0.191 176.552 176.300 0.101 0.000 1.146 143 D CA 0.817 54.858 54.000 0.068 0.000 0.877 143 D CB 0.434 41.259 40.800 0.043 0.000 1.176 143 D HN 0.232 8.601 8.370 -0.002 0.000 0.461 144 Y N 5.617 125.932 120.300 0.025 0.000 2.632 144 Y HA -0.094 4.475 4.550 0.032 0.000 0.329 144 Y C 0.502 176.439 175.900 0.061 0.000 1.174 144 Y CA -0.215 57.909 58.100 0.040 0.000 1.469 144 Y CB 0.277 38.767 38.460 0.051 0.000 1.242 144 Y HN -0.092 nan 8.280 nan 0.000 0.540 145 T N 7.129 121.412 114.554 -0.451 0.000 2.864 145 T HA 0.396 4.547 4.350 -0.333 0.000 0.299 145 T C -1.323 173.195 174.700 -0.302 0.000 1.166 145 T CA -1.078 60.828 62.100 -0.324 0.000 1.007 145 T CB 0.896 69.707 68.868 -0.095 0.000 1.219 145 T HN 0.368 nan 8.240 nan 0.000 0.506 146 R N 2.350 122.836 120.500 -0.022 0.000 2.698 146 R HA 0.519 4.863 4.340 0.006 0.000 0.275 146 R C -0.360 175.911 176.300 -0.048 0.000 1.001 146 R CA -0.628 55.481 56.100 0.015 0.000 0.896 146 R CB 0.407 30.738 30.300 0.051 0.000 1.218 146 R HN 0.133 nan 8.270 nan 0.000 0.462 147 S N 3.064 118.493 115.700 -0.451 0.000 2.815 147 S HA 0.177 4.025 4.470 -1.036 0.000 0.254 147 S C 1.131 175.657 174.600 -0.123 0.000 1.197 147 S CA -0.594 57.158 58.200 -0.748 0.000 1.216 147 S CB -0.118 62.418 63.200 -1.107 0.000 0.871 147 S HN 0.396 nan 8.310 nan 0.000 0.473 148 M N 1.372 120.999 119.600 0.045 0.000 2.236 148 M HA 0.077 4.604 4.480 0.078 0.000 0.266 148 M C 1.997 178.289 176.300 -0.013 0.000 1.070 148 M CA 1.380 56.696 55.300 0.025 0.000 1.137 148 M CB -0.510 32.047 32.600 -0.072 0.000 1.378 148 M HN 0.430 nan 8.290 nan 0.000 0.426 149 Q N -1.075 118.718 119.800 -0.012 0.000 2.387 149 Q HA 0.132 4.473 4.340 0.003 0.000 0.212 149 Q C 0.377 176.382 176.000 0.008 0.000 0.925 149 Q CA -0.075 55.731 55.803 0.006 0.000 0.901 149 Q CB 0.687 29.441 28.738 0.027 0.000 1.020 149 Q HN 0.063 nan 8.270 nan 0.000 0.545 150 E N 1.322 121.524 120.200 0.004 0.000 2.212 150 E HA 0.124 4.499 4.350 0.041 0.000 0.270 150 E C -0.886 175.662 176.600 -0.087 0.000 0.956 150 E CA -1.149 55.275 56.400 0.039 0.000 0.825 150 E CB 1.199 31.028 29.700 0.214 0.000 1.167 150 E HN 0.077 nan 8.360 nan 0.000 0.400 151 K N 2.217 122.609 120.400 -0.013 0.000 2.187 151 K HA 0.122 4.527 4.320 -0.123 -0.158 0.242 151 K C -0.429 176.183 176.600 0.019 0.000 1.179 151 K CA -0.322 55.931 56.287 -0.056 0.000 1.097 151 K CB -1.355 31.116 32.500 -0.048 0.000 1.634 151 K HN 0.476 8.747 8.250 0.035 0.000 0.335 152 F N -2.311 117.636 119.950 -0.005 0.000 2.724 152 F HA 0.401 4.911 4.527 -0.029 0.000 0.310 152 F C -0.660 175.129 175.800 -0.018 0.000 1.107 152 F CA -2.643 55.346 58.000 -0.020 0.000 1.218 152 F CB 0.590 39.574 39.000 -0.027 0.000 1.042 152 F HN -0.477 7.468 8.300 -0.591 0.000 0.540 153 G N 1.175 109.898 108.800 -0.127 0.000 2.442 153 G HA2 0.022 4.071 3.960 -0.093 0.000 0.249 153 G HA3 0.022 3.944 3.960 -0.131 -0.040 0.249 153 G C -1.427 173.499 174.900 0.043 0.000 1.263 153 G CA 0.180 45.231 45.100 -0.082 0.000 0.846 153 G HN -0.040 8.123 8.290 -0.211 0.000 0.555 154 S N 1.512 117.191 115.700 -0.035 0.000 2.709 154 S HA 0.529 5.092 4.470 0.015 -0.084 0.302 154 S C -1.585 172.881 174.600 -0.224 0.000 1.127 154 S CA -1.058 57.074 58.200 -0.113 0.000 0.905 154 S CB 4.010 67.048 63.200 -0.269 0.000 1.151 154 S HN 0.339 8.513 8.310 -0.056 0.102 0.510 155 I N -0.700 119.693 120.570 -0.296 0.000 2.545 155 I HA 0.688 4.927 4.170 -0.167 -0.170 0.292 155 I C -1.108 174.819 176.117 -0.316 0.000 1.040 155 I CA -2.116 59.040 61.300 -0.241 0.000 1.068 155 I CB 2.110 39.986 38.000 -0.206 0.000 1.251 155 I HN 0.440 8.478 8.210 -0.286 0.000 0.424 156 Y N 4.096 124.375 120.300 -0.036 0.000 2.598 156 Y HA 0.608 5.294 4.550 -0.041 -0.161 0.340 156 Y C -1.261 174.590 175.900 -0.082 0.000 1.038 156 Y CA -1.632 56.440 58.100 -0.047 0.000 1.100 156 Y CB 4.447 42.873 38.460 -0.056 0.000 1.281 156 Y HN 0.998 9.248 8.280 0.129 0.107 0.488 157 C N 0.448 119.756 119.300 0.013 0.000 2.446 157 C HA 0.627 5.007 4.460 -0.457 -0.194 0.329 157 C C -2.120 172.762 174.990 -0.180 0.000 1.166 157 C CA -2.315 56.489 59.018 -0.356 0.000 1.341 157 C CB 2.780 30.058 27.740 -0.771 0.000 1.970 157 C HN 0.703 9.003 8.230 0.117 0.000 0.452 158 F N 10.737 130.462 119.950 -0.374 0.000 2.313 158 F HA 0.950 5.585 4.527 -0.193 -0.224 0.369 158 F C -0.971 174.656 175.800 -0.289 0.000 1.109 158 F CA -3.074 54.769 58.000 -0.261 0.000 1.132 158 F CB 2.054 40.922 39.000 -0.221 0.000 1.291 158 F HN 1.039 9.090 8.300 -0.235 0.109 0.496 159 T N 6.500 120.726 114.554 -0.546 0.000 2.813 159 T HA 0.343 4.609 4.350 -0.437 -0.178 0.297 159 T C 2.342 176.701 174.700 -0.569 0.000 1.036 159 T CA 0.007 61.814 62.100 -0.488 0.000 1.044 159 T CB 1.199 69.869 68.868 -0.331 0.000 0.993 159 T HN 0.220 8.217 8.240 -0.406 0.000 0.535 160 T N -1.881 112.463 114.554 -0.350 0.000 2.929 160 T HA -0.143 4.042 4.350 -0.275 0.000 0.271 160 T C 0.282 174.837 174.700 -0.241 0.000 1.085 160 T CA 1.609 63.552 62.100 -0.262 0.000 1.125 160 T CB -0.131 68.646 68.868 -0.151 0.000 0.874 160 T HN 0.213 nan 8.240 nan 0.000 0.494 161 D N 0.810 121.068 120.400 -0.237 0.000 2.336 161 D HA -0.088 4.476 4.640 -0.128 0.000 0.228 161 D C 1.227 177.407 176.300 -0.200 0.000 1.120 161 D CA 0.029 53.928 54.000 -0.169 0.000 0.839 161 D CB -0.668 40.064 40.800 -0.113 0.000 0.932 161 D HN -0.071 8.113 8.370 -0.250 0.036 0.509 162 G N 0.530 109.100 108.800 -0.383 0.000 2.176 162 G HA2 -0.414 3.030 3.960 -0.859 0.000 0.252 162 G HA3 -0.414 3.463 3.960 -0.139 0.000 0.252 162 G C -1.346 173.447 174.900 -0.178 0.000 1.024 162 G CA -0.112 44.754 45.100 -0.390 0.000 0.755 162 G HN 0.158 nan 8.290 nan 0.000 0.507 163 Q N 0.195 119.861 119.800 -0.223 0.000 2.241 163 Q HA 0.098 4.453 4.340 0.024 0.000 0.254 163 Q C -1.584 174.450 176.000 0.057 0.000 0.917 163 Q CA -0.972 54.803 55.803 -0.047 0.000 0.919 163 Q CB 1.852 30.548 28.738 -0.069 0.000 1.237 163 Q HN -0.361 7.704 8.270 -0.343 0.000 0.434 164 M N 5.326 125.018 119.600 0.153 0.000 2.103 164 M HA 0.253 5.009 4.480 0.251 -0.125 0.350 164 M C -1.495 174.886 176.300 0.134 0.000 1.100 164 M CA -0.892 54.516 55.300 0.178 0.000 1.042 164 M CB 0.344 32.997 32.600 0.088 0.000 1.368 164 M HN 0.387 8.747 8.290 0.117 0.000 0.404 165 I N 6.896 127.540 120.570 0.123 0.000 2.354 165 I HA 0.255 4.484 4.170 0.099 0.000 0.292 165 I C -1.344 174.861 176.117 0.146 0.000 0.989 165 I CA -1.337 60.023 61.300 0.101 0.000 1.188 165 I CB 2.271 40.274 38.000 0.004 0.000 1.342 165 I HN 0.623 8.883 8.210 0.083 0.000 0.457 166 Q N 8.145 127.997 119.800 0.087 0.000 2.296 166 Q HA -0.045 4.183 4.340 -0.385 -0.119 0.263 166 Q C 0.172 176.101 176.000 -0.119 0.000 1.026 166 Q CA 0.696 56.399 55.803 -0.167 0.000 0.912 166 Q CB 0.235 28.835 28.738 -0.230 0.000 1.198 166 Q HN 0.534 8.859 8.270 0.093 0.000 0.407 167 V N 3.445 123.280 119.914 -0.133 0.000 3.307 167 V HA 0.201 4.291 4.120 -0.052 0.000 0.253 167 V C 0.637 176.671 176.094 -0.099 0.000 1.149 167 V CA 0.464 62.716 62.300 -0.080 0.000 1.112 167 V CB 0.250 32.061 31.823 -0.019 0.000 0.777 167 V HN 0.425 8.506 8.190 -0.181 0.000 0.464 168 D N -2.651 117.684 120.400 -0.110 0.000 2.694 168 D HA 0.206 4.827 4.640 -0.033 0.000 0.260 168 D C -2.362 173.938 176.300 0.000 0.000 1.250 168 D CA -0.072 53.914 54.000 -0.023 0.000 0.763 168 D CB 1.961 42.811 40.800 0.084 0.000 1.311 168 D HN -0.552 nan 8.370 nan 0.000 0.420 169 T N 0.267 114.834 114.554 0.022 0.000 2.645 169 T HA 0.127 4.672 4.350 0.114 -0.127 0.300 169 T C -0.431 174.226 174.700 -0.073 0.000 1.210 169 T CA -0.169 61.947 62.100 0.028 0.000 1.034 169 T CB 0.730 69.581 68.868 -0.029 0.000 1.537 169 T HN -0.035 8.194 8.240 -0.018 0.000 0.492 170 A N -0.433 122.352 122.820 -0.059 0.000 3.095 170 A HA -0.262 4.016 4.320 -0.068 0.000 0.248 170 A C -1.276 176.131 177.584 -0.295 0.000 1.369 170 A CA 0.649 52.590 52.037 -0.160 0.000 0.843 170 A CB -1.490 17.380 19.000 -0.217 0.000 1.064 170 A HN 0.158 nan 8.150 nan 0.000 0.636 171 F N -0.521 119.337 119.950 -0.153 0.000 2.399 171 F HA 0.102 4.524 4.527 -0.175 0.000 0.328 171 F C -0.851 174.862 175.800 -0.144 0.000 1.084 171 F CA -1.138 56.766 58.000 -0.161 0.000 1.053 171 F CB 2.325 41.227 39.000 -0.164 0.000 1.209 171 F HN -0.494 nan 8.300 nan 0.000 0.502 172 Q N 2.817 122.697 119.800 0.133 0.000 2.569 172 Q HA 0.054 4.446 4.340 -0.050 -0.083 0.226 172 Q C 0.109 176.210 176.000 0.168 0.000 1.136 172 Q CA -0.402 55.440 55.803 0.064 0.000 0.947 172 Q CB 0.119 28.899 28.738 0.070 0.000 1.218 172 Q HN 0.409 9.198 8.270 0.216 -0.389 0.547 173 F N 1.141 121.036 119.950 -0.091 0.000 2.659 173 F HA -0.250 4.198 4.527 -0.132 0.000 0.368 173 F C -3.053 172.721 175.800 -0.044 0.000 1.083 173 F CA -0.722 57.225 58.000 -0.089 0.000 1.195 173 F CB -0.393 38.548 39.000 -0.098 0.000 1.616 173 F HN 0.183 nan 8.300 nan 0.000 0.801 174 P HA 0.211 4.756 4.420 -0.122 -0.197 0.271 174 P C -1.160 176.037 177.300 -0.172 0.000 1.220 174 P CA -0.329 62.647 63.100 -0.208 0.000 0.768 174 P CB 0.735 32.169 31.700 -0.443 0.000 0.848 175 N N 3.282 121.964 118.700 -0.030 0.000 3.039 175 N HA 0.113 4.857 4.740 0.007 0.000 0.188 175 N C -0.500 175.018 175.510 0.013 0.000 1.310 175 N CA -0.515 52.562 53.050 0.045 0.000 1.111 175 N CB 2.881 41.484 38.487 0.195 0.000 1.311 175 N HN 0.570 8.834 8.380 -0.011 0.110 0.490 176 G N -1.434 107.388 108.800 0.036 0.000 2.594 176 G HA2 -0.001 3.980 3.960 0.036 0.000 0.243 176 G HA3 -0.001 4.114 3.960 0.029 -0.138 0.243 176 G C -2.564 172.317 174.900 -0.030 0.000 1.229 176 G CA -0.091 45.020 45.100 0.020 0.000 0.843 176 G HN -0.182 8.146 8.290 0.063 0.000 0.578 177 I N -0.192 120.359 120.570 -0.032 0.000 2.787 177 I HA 0.858 5.177 4.170 -0.104 -0.211 0.294 177 I C -2.582 173.504 176.117 -0.052 0.000 1.365 177 I CA -1.105 60.157 61.300 -0.064 0.000 1.029 177 I CB 4.036 42.009 38.000 -0.045 0.000 1.313 177 I HN 0.142 8.351 8.210 -0.002 0.000 0.431 178 A N 5.987 128.747 122.820 -0.100 0.000 2.606 178 A HA 0.485 4.830 4.320 0.042 0.000 0.293 178 A C -2.277 175.284 177.584 -0.038 0.000 1.082 178 A CA -0.171 51.843 52.037 -0.037 0.000 0.685 178 A CB 2.879 21.777 19.000 -0.170 0.000 1.284 178 A HN 0.584 8.643 8.150 -0.152 0.000 0.408 179 V N 2.748 122.698 119.914 0.061 0.000 2.448 179 V HA 0.673 4.613 4.120 -0.299 0.000 0.295 179 V C -1.398 174.582 176.094 -0.191 0.000 1.025 179 V CA -0.992 61.201 62.300 -0.179 0.000 0.859 179 V CB 2.432 34.072 31.823 -0.305 0.000 0.988 179 V HN 0.192 nan 8.190 nan 0.000 0.431 180 R N 5.845 126.136 120.500 -0.348 0.000 2.254 180 R HA 0.163 3.955 4.340 -0.913 0.000 0.318 180 R C -0.667 175.351 176.300 -0.470 0.000 1.031 180 R CA -0.371 55.412 56.100 -0.528 0.000 0.905 180 R CB 1.053 31.142 30.300 -0.352 0.000 1.050 180 R HN 0.680 8.742 8.270 -0.347 0.000 0.456 181 H N 6.687 125.588 119.070 -0.281 0.000 2.616 181 H HA 0.464 4.985 4.556 -0.058 0.000 0.353 181 H C 0.614 175.922 175.328 -0.034 0.000 1.170 181 H CA -0.819 55.154 56.048 -0.124 0.000 1.212 181 H CB 1.972 31.632 29.762 -0.169 0.000 1.653 181 H HN 0.337 nan 8.280 nan 0.000 0.537 182 M N 0.608 120.293 119.600 0.141 0.000 2.163 182 M HA -0.053 4.434 4.480 0.013 0.000 0.305 182 M C 1.680 178.034 176.300 0.089 0.000 1.166 182 M CA -1.094 54.239 55.300 0.055 0.000 1.132 182 M CB 0.560 33.160 32.600 -0.000 0.000 1.413 182 M HN 0.403 8.692 8.290 0.176 0.107 0.478 183 N N 1.634 120.363 118.700 0.048 0.000 2.289 183 N HA -0.296 4.485 4.740 0.068 0.000 0.184 183 N C 0.310 175.860 175.510 0.067 0.000 1.016 183 N CA 2.075 55.158 53.050 0.056 0.000 0.872 183 N CB -0.552 37.955 38.487 0.033 0.000 0.973 183 N HN 0.444 8.834 8.380 0.017 0.000 0.433 184 D N -1.737 118.702 120.400 0.064 0.000 2.363 184 D HA -0.019 4.656 4.640 0.058 0.000 0.226 184 D C 0.294 176.654 176.300 0.100 0.000 1.020 184 D CA -0.724 53.315 54.000 0.066 0.000 0.892 184 D CB -0.402 40.426 40.800 0.047 0.000 0.900 184 D HN 0.039 nan 8.370 nan 0.000 0.531 185 G N 1.265 110.161 108.800 0.160 0.000 2.157 185 G HA2 -0.483 3.701 3.960 0.373 0.000 0.248 185 G HA3 -0.483 3.593 3.960 0.192 0.000 0.248 185 G C -1.308 173.799 174.900 0.344 0.000 0.979 185 G CA -0.158 45.104 45.100 0.270 0.000 0.650 185 G HN -0.040 8.125 8.290 0.153 0.217 0.529 186 R N 1.511 122.157 120.500 0.242 0.000 2.340 186 R HA 0.367 4.851 4.340 0.239 0.000 0.300 186 R C -2.067 174.365 176.300 0.220 0.000 1.069 186 R CA -2.645 53.585 56.100 0.217 0.000 0.984 186 R CB 1.281 31.651 30.300 0.118 0.000 1.003 186 R HN -0.225 8.443 8.270 0.175 -0.293 0.459 187 P HA -0.136 3.979 4.420 -0.510 0.000 0.268 187 P C -2.124 175.172 177.300 -0.008 0.000 1.204 187 P CA 0.858 63.892 63.100 -0.110 0.000 0.768 187 P CB 0.213 31.877 31.700 -0.061 0.000 0.842 188 Y N 5.400 125.552 120.300 -0.247 0.000 2.769 188 Y HA 0.034 4.527 4.550 -0.096 0.000 0.266 188 Y C 0.090 175.885 175.900 -0.175 0.000 1.091 188 Y CA 0.790 58.798 58.100 -0.154 0.000 1.272 188 Y CB 2.828 41.221 38.460 -0.111 0.000 1.469 188 Y HN 0.405 8.559 8.280 -0.211 0.000 0.475 189 Q N -0.297 119.217 119.800 -0.477 0.000 2.389 189 Q HA 0.744 4.780 4.340 -0.506 0.000 0.277 189 Q C -2.361 173.353 176.000 -0.476 0.000 1.082 189 Q CA -1.558 53.910 55.803 -0.559 0.000 0.810 189 Q CB 3.454 31.780 28.738 -0.686 0.000 1.374 189 Q HN -0.342 nan 8.270 nan 0.000 0.422 190 L N 3.642 124.602 121.223 -0.438 0.000 2.296 190 L HA 0.524 4.695 4.340 -0.499 -0.130 0.286 190 L C -2.403 174.286 176.870 -0.301 0.000 1.023 190 L CA -0.634 53.936 54.840 -0.449 0.000 0.812 190 L CB 2.562 44.267 42.059 -0.590 0.000 1.223 190 L HN 0.651 8.563 8.230 -0.352 0.107 0.421 191 I N 6.762 127.135 120.570 -0.328 0.000 2.378 191 I HA 0.694 4.851 4.170 -0.359 -0.203 0.291 191 I C -1.407 174.583 176.117 -0.211 0.000 0.992 191 I CA -2.910 58.168 61.300 -0.370 0.000 1.154 191 I CB 0.743 38.367 38.000 -0.628 0.000 1.315 191 I HN 0.985 9.009 8.210 -0.311 0.000 0.448 192 V N 7.905 127.765 119.914 -0.089 0.000 2.540 192 V HA 0.388 4.573 4.120 -0.112 -0.132 0.302 192 V C -1.799 174.312 176.094 0.029 0.000 1.035 192 V CA -2.243 60.020 62.300 -0.061 0.000 0.873 192 V CB 2.991 34.747 31.823 -0.113 0.000 0.992 192 V HN 1.024 9.088 8.190 -0.028 0.109 0.428 193 A N 7.043 129.860 122.820 -0.004 0.000 2.301 193 A HA 0.404 4.773 4.320 0.082 0.000 0.298 193 A C -1.983 175.678 177.584 0.129 0.000 1.185 193 A CA -1.671 50.405 52.037 0.066 0.000 0.830 193 A CB 1.791 20.819 19.000 0.046 0.000 1.112 193 A HN 0.882 9.002 8.150 -0.049 0.000 0.508 194 E N 6.359 126.705 120.200 0.245 0.000 2.256 194 E HA 0.478 5.111 4.350 0.247 -0.136 0.243 194 E C 0.710 177.443 176.600 0.222 0.000 0.925 194 E CA -1.866 54.721 56.400 0.311 0.000 0.748 194 E CB 1.784 31.837 29.700 0.588 0.000 1.206 194 E HN 0.096 8.591 8.360 0.226 0.000 0.428 195 T N 8.080 122.750 114.554 0.193 0.000 2.505 195 T HA -0.268 4.145 4.350 0.105 0.000 0.259 195 T C -0.067 174.667 174.700 0.056 0.000 1.158 195 T CA 6.023 68.189 62.100 0.109 0.000 1.190 195 T CB -2.156 66.737 68.868 0.040 0.000 0.864 195 T HN -0.088 8.293 8.240 0.234 0.000 0.413 196 P HA 0.271 4.808 4.420 -0.037 -0.139 0.226 196 P C 2.019 179.337 177.300 0.029 0.000 1.153 196 P CA 1.833 64.933 63.100 -0.001 0.000 0.777 196 P CB -0.479 31.211 31.700 -0.017 0.000 0.794 197 T N -2.725 111.879 114.554 0.083 0.000 3.129 197 T HA 0.049 4.438 4.350 0.065 0.000 0.251 197 T C 0.132 174.869 174.700 0.063 0.000 1.117 197 T CA -0.776 61.379 62.100 0.091 0.000 1.034 197 T CB -0.215 68.754 68.868 0.169 0.000 0.968 197 T HN -0.286 nan 8.240 nan 0.000 0.526 198 K N -2.327 118.104 120.400 0.052 0.000 3.069 198 K HA -0.430 3.925 4.320 0.058 0.000 0.267 198 K C -1.394 175.220 176.600 0.023 0.000 1.082 198 K CA 0.830 57.145 56.287 0.046 0.000 0.782 198 K CB -2.716 29.804 32.500 0.034 0.000 1.230 198 K HN -0.182 8.034 8.250 0.057 0.068 0.488 199 K N -3.567 116.821 120.400 -0.019 0.000 2.395 199 K HA 0.712 5.011 4.320 -0.257 -0.133 0.247 199 K C -1.897 174.588 176.600 -0.192 0.000 0.973 199 K CA -1.530 54.626 56.287 -0.218 0.000 0.828 199 K CB 4.803 37.030 32.500 -0.456 0.000 1.272 199 K HN -0.951 7.311 8.250 0.049 0.018 0.439 200 L N -0.248 120.778 121.223 -0.328 0.000 2.362 200 L HA 0.593 5.062 4.340 -0.029 -0.147 0.275 200 L C -1.251 175.469 176.870 -0.249 0.000 0.998 200 L CA -1.280 53.462 54.840 -0.163 0.000 0.820 200 L CB 3.013 45.010 42.059 -0.104 0.000 1.270 200 L HN 0.025 7.970 8.230 -0.475 0.000 0.415 201 W N 2.439 123.729 121.300 -0.018 0.000 2.639 201 W HA 0.678 5.475 4.660 -0.027 -0.153 0.347 201 W C -0.788 175.648 176.519 -0.137 0.000 1.067 201 W CA -1.308 56.014 57.345 -0.039 0.000 1.218 201 W CB 3.815 33.294 29.460 0.032 0.000 1.393 201 W HN 1.174 9.404 8.180 0.264 0.108 0.557 202 S N -1.698 114.040 115.700 0.063 0.000 2.599 202 S HA 1.108 5.764 4.470 -0.114 -0.254 0.287 202 S C -1.506 172.969 174.600 -0.208 0.000 1.105 202 S CA -2.156 55.976 58.200 -0.113 0.000 0.899 202 S CB 3.589 66.672 63.200 -0.194 0.000 1.100 202 S HN 0.858 9.241 8.310 0.122 0.000 0.482 203 Y N -0.543 119.666 120.300 -0.152 0.000 2.553 203 Y HA 0.287 5.057 4.550 -0.065 -0.259 0.347 203 Y C 0.233 175.991 175.900 -0.236 0.000 1.019 203 Y CA -0.952 57.064 58.100 -0.140 0.000 1.032 203 Y CB 3.258 41.626 38.460 -0.153 0.000 1.284 203 Y HN 0.416 8.679 8.280 -0.028 0.000 0.466 204 D N 3.722 124.120 120.400 -0.004 0.000 2.264 204 D HA 0.391 4.877 4.640 -0.257 0.000 0.250 204 D C -0.651 175.607 176.300 -0.071 0.000 1.113 204 D CA -0.358 53.584 54.000 -0.098 0.000 0.871 204 D CB 0.956 41.752 40.800 -0.006 0.000 1.167 204 D HN 0.178 nan 8.370 nan 0.000 0.447 205 I N 4.277 124.772 120.570 -0.126 0.000 2.325 205 I HA 0.053 4.277 4.170 -0.113 -0.121 0.291 205 I C 1.315 177.445 176.117 0.021 0.000 1.019 205 I CA -0.389 60.849 61.300 -0.103 0.000 1.302 205 I CB 0.333 38.213 38.000 -0.200 0.000 1.401 205 I HN 0.236 8.236 8.210 -0.166 0.111 0.485 206 K N 7.052 127.484 120.400 0.054 0.000 2.353 206 K HA 0.336 4.699 4.320 0.073 0.000 0.195 206 K C 0.171 176.820 176.600 0.081 0.000 1.031 206 K CA -0.625 55.704 56.287 0.070 0.000 1.079 206 K CB 0.492 33.030 32.500 0.062 0.000 0.857 206 K HN 0.403 nan 8.250 nan 0.000 0.535 207 G N -0.237 108.630 108.800 0.112 0.000 2.324 207 G HA2 0.001 4.026 3.960 0.109 0.000 0.293 207 G HA3 0.001 4.010 3.960 0.080 0.000 0.293 207 G C -3.357 171.641 174.900 0.164 0.000 1.297 207 G CA -0.041 45.127 45.100 0.114 0.000 0.853 207 G HN -0.837 7.489 8.290 0.135 0.045 0.535 208 P HA -0.267 4.162 4.420 0.014 0.000 0.263 208 P C -0.083 177.205 177.300 -0.020 0.000 1.195 208 P CA 0.623 63.727 63.100 0.006 0.000 0.762 208 P CB -0.283 31.373 31.700 -0.073 0.000 0.799 209 A N 1.196 123.941 122.820 -0.124 0.000 2.829 209 A HA -0.517 3.688 4.320 -0.190 0.000 0.267 209 A C -0.517 177.130 177.584 0.106 0.000 1.370 209 A CA 1.608 53.597 52.037 -0.080 0.000 0.900 209 A CB -1.485 17.432 19.000 -0.139 0.000 1.044 209 A HN 0.358 8.275 8.150 -0.388 0.000 0.691 210 K N 0.477 120.997 120.400 0.200 0.000 2.507 210 K HA 0.390 4.761 4.320 0.084 0.000 0.253 210 K C -0.859 175.812 176.600 0.118 0.000 0.969 210 K CA -0.193 56.168 56.287 0.124 0.000 0.908 210 K CB 0.273 32.823 32.500 0.083 0.000 1.127 210 K HN -0.192 nan 8.250 nan 0.000 0.437 211 I N 0.586 121.189 120.570 0.055 0.000 2.689 211 I HA 0.794 4.964 4.170 0.000 0.000 0.299 211 I C -0.928 175.233 176.117 0.073 0.000 1.059 211 I CA -1.128 60.170 61.300 -0.003 0.000 1.055 211 I CB 2.131 39.999 38.000 -0.219 0.000 1.243 211 I HN 0.011 nan 8.210 nan 0.000 0.425 212 E N 1.265 121.543 120.200 0.130 0.000 2.460 212 E HA 0.179 4.622 4.350 0.155 0.000 0.277 212 E C -1.938 174.752 176.600 0.150 0.000 1.010 212 E CA -1.168 55.317 56.400 0.142 0.000 0.838 212 E CB 3.759 33.508 29.700 0.082 0.000 1.448 212 E HN 0.404 8.831 8.360 0.111 0.000 0.462 213 N N -0.804 117.951 118.700 0.090 0.000 2.641 213 N HA -0.365 4.394 4.740 0.031 0.000 0.267 213 N C -1.060 174.434 175.510 -0.028 0.000 1.087 213 N CA 0.607 53.680 53.050 0.039 0.000 0.731 213 N CB -1.460 37.050 38.487 0.038 0.000 0.886 213 N HN 0.296 8.725 8.380 0.082 0.000 0.547 214 K N 0.316 120.659 120.400 -0.095 0.000 2.412 214 K HA 0.255 4.317 4.320 -0.742 -0.187 0.281 214 K C -0.332 176.214 176.600 -0.090 0.000 1.027 214 K CA 0.370 56.444 56.287 -0.355 0.000 0.989 214 K CB 0.971 33.233 32.500 -0.396 0.000 0.935 214 K HN -0.089 8.147 8.250 -0.022 0.000 0.475 215 K N 4.715 125.114 120.400 -0.002 0.000 2.532 215 K HA 0.235 4.642 4.320 0.145 0.000 0.265 215 K C -1.614 175.071 176.600 0.141 0.000 0.948 215 K CA -1.639 54.717 56.287 0.116 0.000 0.842 215 K CB 4.041 36.571 32.500 0.050 0.000 1.392 215 K HN 0.429 8.612 8.250 -0.112 0.000 0.436 216 V N 1.400 121.261 119.914 -0.088 0.000 2.439 216 V HA -0.183 3.418 4.120 -0.864 0.000 0.271 216 V C -0.846 175.101 176.094 -0.246 0.000 1.040 216 V CA 1.571 63.579 62.300 -0.486 0.000 1.002 216 V CB -0.640 30.844 31.823 -0.565 0.000 1.000 216 V HN 0.489 8.658 8.190 -0.034 0.000 0.477 217 W N 9.813 130.860 121.300 -0.422 0.000 2.588 217 W HA 0.007 4.543 4.660 -0.207 0.000 0.277 217 W C 0.013 176.324 176.519 -0.347 0.000 1.221 217 W CA 1.396 58.561 57.345 -0.300 0.000 1.355 217 W CB 1.239 30.553 29.460 -0.242 0.000 1.083 217 W HN 0.609 8.580 8.180 -0.186 0.097 0.581 218 G N -1.344 107.230 108.800 -0.377 0.000 2.692 218 G HA2 0.272 3.973 3.960 -0.433 0.000 0.291 218 G HA3 0.272 3.872 3.960 -0.601 0.000 0.291 218 G C -2.123 172.464 174.900 -0.521 0.000 1.423 218 G CA -0.545 44.261 45.100 -0.490 0.000 0.843 218 G HN -0.400 nan 8.290 nan 0.000 0.486 219 H N 2.250 121.346 119.070 0.043 0.000 2.505 219 H HA 0.439 4.979 4.556 -0.027 0.000 0.338 219 H C -0.854 174.596 175.328 0.202 0.000 1.057 219 H CA -0.928 55.151 56.048 0.052 0.000 1.202 219 H CB 2.542 32.306 29.762 0.004 0.000 1.466 219 H HN 0.045 nan 8.280 nan 0.000 0.499 220 I N 6.292 127.005 120.570 0.239 0.000 2.371 220 I HA 0.001 4.382 4.170 0.351 0.000 0.290 220 I C -1.629 174.594 176.117 0.177 0.000 1.028 220 I CA -4.303 57.146 61.300 0.249 0.000 1.345 220 I CB -0.941 37.179 38.000 0.199 0.000 1.407 220 I HN 0.085 8.284 8.210 0.149 0.101 0.501 221 P HA 0.014 4.477 4.420 0.072 0.000 0.272 221 P C -1.160 176.244 177.300 0.173 0.000 1.240 221 P CA -0.365 62.793 63.100 0.095 0.000 0.791 221 P CB 0.827 32.534 31.700 0.011 0.000 0.978 222 G N -0.933 107.950 108.800 0.139 0.000 2.663 222 G HA2 -0.158 3.912 3.960 0.183 0.000 0.686 222 G HA3 -0.158 4.120 3.960 0.529 0.000 0.686 222 G C 0.125 175.096 174.900 0.117 0.000 1.246 222 G CA -0.617 44.633 45.100 0.250 0.000 0.795 222 G HN -0.045 8.290 8.290 0.074 0.000 0.627 223 T N -1.063 113.570 114.554 0.132 0.000 3.040 223 T HA 0.073 4.396 4.350 -0.045 0.000 0.266 223 T C -0.290 174.400 174.700 -0.017 0.000 1.005 223 T CA -0.638 61.468 62.100 0.011 0.000 0.906 223 T CB 0.739 69.626 68.868 0.032 0.000 1.082 223 T HN -0.084 nan 8.240 nan 0.000 0.531 224 H N 2.282 121.378 119.070 0.043 0.000 2.895 224 H HA -0.032 4.551 4.556 0.046 0.000 0.371 224 H C 0.451 175.831 175.328 0.087 0.000 1.219 224 H CA -0.326 55.756 56.048 0.057 0.000 1.431 224 H CB 0.302 30.097 29.762 0.054 0.000 1.414 224 H HN -0.463 8.006 8.280 0.414 0.059 0.617 225 E N 1.012 121.296 120.200 0.140 0.000 2.344 225 E HA 0.108 4.471 4.350 0.021 0.000 0.270 225 E C 0.479 177.237 176.600 0.264 0.000 1.021 225 E CA 0.156 56.629 56.400 0.121 0.000 0.887 225 E CB 0.097 29.897 29.700 0.166 0.000 0.997 225 E HN 0.236 nan 8.360 nan 0.000 0.429 226 G N 1.370 110.250 108.800 0.134 0.000 2.297 226 G HA2 -0.189 3.813 3.960 0.070 0.000 0.209 226 G HA3 -0.189 4.345 3.960 0.682 -0.164 0.209 226 G C -1.871 173.086 174.900 0.097 0.000 1.267 226 G CA -0.661 44.593 45.100 0.258 0.000 1.127 226 G HN 0.057 8.352 8.290 0.009 0.000 0.498 227 G N -1.819 107.135 108.800 0.256 0.000 2.350 227 G HA2 -0.188 4.042 3.960 0.233 0.000 0.276 227 G HA3 -0.188 4.041 3.960 0.093 -0.213 0.276 227 G C -1.564 173.474 174.900 0.230 0.000 1.313 227 G CA -0.282 44.934 45.100 0.194 0.000 0.903 227 G HN -0.488 8.075 8.290 0.456 0.000 0.490 228 A N 0.790 123.718 122.820 0.180 0.000 2.548 228 A HA 0.287 4.727 4.320 0.200 0.000 0.247 228 A C -1.012 176.659 177.584 0.146 0.000 1.067 228 A CA -0.035 52.104 52.037 0.169 0.000 0.757 228 A CB 0.471 19.550 19.000 0.131 0.000 0.996 228 A HN 0.066 nan 8.150 nan 0.000 0.504 229 D N 3.861 124.355 120.400 0.158 0.000 3.059 229 D HA 0.243 4.951 4.640 0.112 0.000 0.231 229 D C -0.173 176.198 176.300 0.117 0.000 1.331 229 D CA -0.489 53.590 54.000 0.132 0.000 1.288 229 D CB 2.392 43.282 40.800 0.150 0.000 0.922 229 D HN 0.357 8.835 8.370 0.180 0.000 0.197 230 G N -2.610 106.267 108.800 0.129 0.000 2.476 230 G HA2 0.283 4.302 3.960 0.099 0.000 0.286 230 G HA3 0.283 4.528 3.960 0.139 -0.202 0.286 230 G C -2.299 172.664 174.900 0.104 0.000 1.177 230 G CA -0.468 44.703 45.100 0.118 0.000 0.870 230 G HN 0.208 8.586 8.290 0.147 0.000 0.528 231 M N -3.451 116.196 119.600 0.078 0.000 2.644 231 M HA 1.043 5.735 4.480 0.055 -0.179 0.273 231 M C -2.330 173.990 176.300 0.033 0.000 1.253 231 M CA -0.752 54.565 55.300 0.028 0.000 0.852 231 M CB 4.638 37.196 32.600 -0.069 0.000 1.708 231 M HN -0.119 8.223 8.290 0.085 0.000 0.471 232 D N -1.576 118.819 120.400 -0.009 0.000 2.663 232 D HA 0.361 5.020 4.640 0.032 0.000 0.233 232 D C -2.162 174.138 176.300 0.001 0.000 1.240 232 D CA -0.216 53.820 54.000 0.059 0.000 0.774 232 D CB 5.083 46.032 40.800 0.249 0.000 1.443 232 D HN -0.058 8.285 8.370 -0.045 0.000 0.441 233 F N -0.779 119.257 119.950 0.145 0.000 2.377 233 F HA 0.745 5.565 4.527 0.155 -0.200 0.328 233 F C 0.475 176.302 175.800 0.046 0.000 1.094 233 F CA -0.236 57.836 58.000 0.120 0.000 1.093 233 F CB 2.708 41.759 39.000 0.086 0.000 1.214 233 F HN 0.229 8.714 8.300 0.308 0.000 0.518 234 D N 1.261 121.847 120.400 0.309 0.000 2.440 234 D HA 0.167 4.642 4.640 -0.361 -0.052 0.258 234 D C 0.051 176.413 176.300 0.103 0.000 1.092 234 D CA -1.505 52.546 54.000 0.086 0.000 1.016 234 D CB 1.498 42.559 40.800 0.435 0.000 1.141 234 D HN 0.220 8.860 8.370 0.450 0.000 0.552 235 E N -2.441 117.774 120.200 0.025 0.000 2.331 235 E HA -0.400 3.964 4.350 0.023 0.000 0.199 235 E C 1.494 178.143 176.600 0.081 0.000 1.008 235 E CA 2.143 58.565 56.400 0.037 0.000 0.843 235 E CB -0.517 29.187 29.700 0.006 0.000 0.761 235 E HN 0.102 8.345 8.360 -0.030 0.099 0.507 236 D N 1.012 121.495 120.400 0.139 0.000 2.368 236 D HA 0.151 4.850 4.640 0.098 0.000 0.218 236 D C 0.091 176.495 176.300 0.173 0.000 1.112 236 D CA -0.154 53.929 54.000 0.139 0.000 0.834 236 D CB -0.394 40.494 40.800 0.146 0.000 0.953 236 D HN 0.127 nan 8.370 nan 0.000 0.505 237 N N -1.398 117.419 118.700 0.194 0.000 2.776 237 N HA -0.443 4.403 4.740 0.177 0.000 0.250 237 N C -1.888 173.916 175.510 0.491 0.000 1.112 237 N CA 0.712 53.894 53.050 0.220 0.000 0.733 237 N CB -1.555 36.950 38.487 0.030 0.000 1.097 237 N HN 0.166 nan 8.380 nan 0.000 0.558 238 N N -0.881 118.114 118.700 0.492 0.000 2.499 238 N HA 0.220 5.365 4.740 0.482 -0.116 0.281 238 N C -1.519 174.284 175.510 0.489 0.000 1.098 238 N CA 0.251 53.593 53.050 0.487 0.000 0.979 238 N CB 1.785 40.548 38.487 0.461 0.000 1.121 238 N HN -0.428 8.509 8.380 0.434 -0.297 0.466 239 L N 4.435 125.892 121.223 0.389 0.000 2.265 239 L HA 0.290 4.635 4.340 -0.207 -0.129 0.289 239 L C -1.950 175.014 176.870 0.156 0.000 1.033 239 L CA -0.896 53.976 54.840 0.053 0.000 0.814 239 L CB 1.872 43.879 42.059 -0.088 0.000 1.203 239 L HN 0.605 9.025 8.230 0.492 0.105 0.423 240 L N 8.467 129.718 121.223 0.046 0.000 2.264 240 L HA 0.558 5.130 4.340 0.065 -0.192 0.289 240 L C -0.947 175.968 176.870 0.075 0.000 1.044 240 L CA -0.377 54.485 54.840 0.037 0.000 0.807 240 L CB 0.782 42.791 42.059 -0.082 0.000 1.192 240 L HN 0.769 8.996 8.230 -0.005 0.000 0.425 241 V N 4.092 124.096 119.914 0.150 0.000 2.407 241 V HA 0.393 4.728 4.120 0.115 -0.146 0.291 241 V C -1.433 174.762 176.094 0.168 0.000 1.018 241 V CA -1.871 60.529 62.300 0.166 0.000 0.842 241 V CB 2.827 34.804 31.823 0.256 0.000 0.996 241 V HN 0.960 9.149 8.190 0.178 0.107 0.426 242 A N 7.864 130.779 122.820 0.159 0.000 2.484 242 A HA -0.091 4.326 4.320 0.162 0.000 0.268 242 A C -1.996 175.709 177.584 0.203 0.000 1.114 242 A CA 0.458 52.600 52.037 0.175 0.000 0.780 242 A CB 0.327 19.438 19.000 0.184 0.000 1.061 242 A HN 0.878 9.114 8.150 0.145 0.000 0.505 243 N N 5.246 124.064 118.700 0.197 0.000 2.949 243 N HA 0.067 5.099 4.740 0.277 -0.126 0.243 243 N C -0.747 174.922 175.510 0.264 0.000 1.113 243 N CA -2.468 50.728 53.050 0.244 0.000 0.980 243 N CB 0.577 39.191 38.487 0.212 0.000 1.256 243 N HN -0.235 8.240 8.380 0.159 0.000 0.508 244 W N 7.006 128.371 121.300 0.109 0.000 2.443 244 W HA -0.454 4.330 4.660 0.039 -0.100 0.335 244 W C 0.242 176.847 176.519 0.143 0.000 1.382 244 W CA 2.669 60.061 57.345 0.078 0.000 1.305 244 W CB 0.388 29.872 29.460 0.040 0.000 1.283 244 W HN -0.240 8.200 8.180 0.435 0.000 0.567 245 G N 3.738 112.410 108.800 -0.214 0.000 2.195 245 G HA2 -0.475 3.235 3.960 -0.460 0.000 0.246 245 G HA3 -0.475 3.792 3.960 0.244 -0.160 0.246 245 G C 0.364 175.065 174.900 -0.332 0.000 0.984 245 G CA 0.658 45.652 45.100 -0.176 0.000 0.633 245 G HN -0.189 7.786 8.290 -0.525 0.000 0.525 246 S N 0.316 115.770 115.700 -0.410 0.000 2.523 246 S HA 0.178 4.224 4.470 -0.706 0.000 0.217 246 S C 1.290 175.800 174.600 -0.150 0.000 0.996 246 S CA -0.437 57.464 58.200 -0.498 0.000 0.921 246 S CB 0.208 63.138 63.200 -0.449 0.000 0.829 246 S HN -0.337 nan 8.310 nan 0.000 0.495 247 S N 0.299 115.866 115.700 -0.223 0.000 3.228 247 S HA -0.167 4.065 4.470 -0.397 0.000 0.282 247 S C -0.954 173.320 174.600 -0.544 0.000 1.286 247 S CA 0.222 58.194 58.200 -0.379 0.000 1.066 247 S CB -1.140 61.803 63.200 -0.428 0.000 1.277 247 S HN 0.401 nan 8.310 nan 0.000 0.661 248 H N -0.381 118.549 119.070 -0.233 0.000 2.946 248 H HA 0.774 5.183 4.556 -0.245 0.000 0.365 248 H C -1.255 174.020 175.328 -0.089 0.000 1.197 248 H CA -0.340 55.597 56.048 -0.184 0.000 1.131 248 H CB 2.416 32.091 29.762 -0.144 0.000 1.849 248 H HN -0.516 nan 8.280 nan 0.000 0.555 249 I N 1.704 122.314 120.570 0.067 0.000 2.389 249 I HA 0.299 4.682 4.170 0.107 -0.150 0.288 249 I C -1.061 175.093 176.117 0.061 0.000 0.999 249 I CA -0.766 60.578 61.300 0.073 0.000 1.129 249 I CB 1.522 39.556 38.000 0.056 0.000 1.288 249 I HN 0.360 8.598 8.210 0.047 0.000 0.444 250 E N 7.471 127.719 120.200 0.079 0.000 2.313 250 E HA 0.284 4.600 4.350 -0.056 0.000 0.272 250 E C -0.972 175.630 176.600 0.005 0.000 1.038 250 E CA -2.055 54.344 56.400 -0.002 0.000 0.863 250 E CB 1.421 31.123 29.700 0.004 0.000 1.060 250 E HN 0.645 9.083 8.360 0.130 0.000 0.402 251 V N 2.391 122.245 119.914 -0.099 0.000 2.350 251 V HA 0.330 4.676 4.120 0.109 -0.161 0.285 251 V C -1.423 174.632 176.094 -0.066 0.000 1.014 251 V CA -1.148 61.162 62.300 0.017 0.000 0.831 251 V CB 0.383 32.273 31.823 0.112 0.000 1.000 251 V HN 0.430 8.512 8.190 -0.181 0.000 0.433 252 F N 5.995 126.037 119.950 0.153 0.000 2.425 252 F HA 0.347 4.922 4.527 0.080 0.000 0.331 252 F C 0.326 176.257 175.800 0.218 0.000 1.085 252 F CA -1.219 56.873 58.000 0.154 0.000 1.028 252 F CB 2.990 42.114 39.000 0.208 0.000 1.177 252 F HN 0.812 9.298 8.300 0.488 0.107 0.487 253 G N -0.104 108.889 108.800 0.322 0.000 2.580 253 G HA2 0.147 4.466 3.960 0.303 0.000 0.278 253 G HA3 0.147 4.223 3.960 0.194 0.000 0.278 253 G C -1.995 173.131 174.900 0.376 0.000 1.212 253 G CA -1.975 43.296 45.100 0.285 0.000 0.939 253 G HN 0.411 8.842 8.290 0.236 0.000 0.513 254 P HA -0.075 4.775 4.420 0.537 -0.107 0.218 254 P C 0.302 177.868 177.300 0.444 0.000 1.146 254 P CA 1.039 64.389 63.100 0.417 0.000 0.813 254 P CB 0.214 32.076 31.700 0.270 0.000 0.778 255 D N -3.127 117.411 120.400 0.230 0.000 2.349 255 D HA 0.035 4.808 4.640 0.220 0.000 0.215 255 D C 1.278 177.389 176.300 -0.315 0.000 1.016 255 D CA -0.076 53.978 54.000 0.090 0.000 0.870 255 D CB 0.320 41.145 40.800 0.042 0.000 0.917 255 D HN -0.004 nan 8.370 nan 0.000 0.524 256 G N -0.217 108.227 108.800 -0.594 0.000 2.553 256 G HA2 -0.283 2.650 3.960 -1.713 0.000 0.242 256 G HA3 -0.283 1.997 3.960 -2.800 0.000 0.242 256 G C -0.475 174.074 174.900 -0.584 0.000 1.277 256 G CA -0.859 43.331 45.100 -1.517 0.000 0.910 256 G HN -0.598 nan 8.290 nan 0.000 0.576 257 G N 1.767 110.241 108.800 -0.543 0.000 2.947 257 G HA2 -0.372 3.523 3.960 -0.108 0.000 0.251 257 G HA3 -0.372 3.524 3.960 -0.105 0.000 0.251 257 G C -1.123 173.860 174.900 0.137 0.000 1.481 257 G CA 0.045 45.066 45.100 -0.133 0.000 1.006 257 G HN 0.124 7.773 8.290 -0.886 0.109 0.561 258 Q N 2.628 122.488 119.800 0.101 0.000 2.301 258 Q HA 0.512 4.969 4.340 0.194 0.000 0.267 258 Q C -2.279 173.601 176.000 -0.199 0.000 1.035 258 Q CA -2.852 52.986 55.803 0.059 0.000 0.856 258 Q CB 0.654 29.384 28.738 -0.012 0.000 1.337 258 Q HN 0.041 8.323 8.270 0.021 0.000 0.450 259 P HA -0.112 3.643 4.420 -1.271 -0.097 0.269 259 P C -0.905 176.203 177.300 -0.320 0.000 1.209 259 P CA 0.253 62.886 63.100 -0.777 0.000 0.776 259 P CB 0.430 31.724 31.700 -0.676 0.000 0.876 260 K N -0.867 119.402 120.400 -0.219 0.000 2.356 260 K HA 0.103 4.379 4.320 -0.073 0.000 0.195 260 K C 0.142 176.718 176.600 -0.041 0.000 1.037 260 K CA 0.259 56.501 56.287 -0.076 0.000 1.014 260 K CB 1.383 33.885 32.500 0.003 0.000 0.815 260 K HN 0.680 8.774 8.250 -0.260 0.000 0.507 261 M N -1.858 117.710 119.600 -0.053 0.000 2.682 261 M HA 0.349 4.990 4.480 -0.006 -0.165 0.272 261 M C -2.839 173.447 176.300 -0.025 0.000 1.232 261 M CA 0.170 55.474 55.300 0.006 0.000 0.849 261 M CB 4.151 36.823 32.600 0.119 0.000 1.695 261 M HN -0.875 7.307 8.290 -0.120 0.036 0.481 262 R N -0.776 119.730 120.500 0.010 0.000 2.744 262 R HA 0.616 5.078 4.340 -0.004 -0.125 0.279 262 R C -1.283 175.074 176.300 0.095 0.000 0.977 262 R CA -1.492 54.619 56.100 0.019 0.000 0.906 262 R CB 4.121 34.388 30.300 -0.055 0.000 1.197 262 R HN 0.156 8.445 8.270 0.033 0.000 0.463 263 I N 2.084 122.705 120.570 0.084 0.000 2.355 263 I HA 0.354 4.690 4.170 0.036 -0.145 0.288 263 I C -1.397 174.664 176.117 -0.094 0.000 0.999 263 I CA -1.013 60.292 61.300 0.008 0.000 1.163 263 I CB 1.964 39.919 38.000 -0.074 0.000 1.316 263 I HN 0.705 8.959 8.210 0.073 0.000 0.454 264 R N 8.478 128.869 120.500 -0.182 0.000 2.298 264 R HA 0.248 4.146 4.340 -0.937 -0.120 0.310 264 R C -0.919 174.983 176.300 -0.662 0.000 1.068 264 R CA -1.319 54.459 56.100 -0.535 0.000 0.957 264 R CB 0.024 30.084 30.300 -0.400 0.000 1.003 264 R HN 0.514 8.730 8.270 -0.091 0.000 0.454 265 C N 6.323 125.025 119.300 -0.997 0.000 2.365 265 C HA 0.319 3.527 4.460 -2.086 0.000 0.349 265 C C -0.515 173.563 174.990 -1.521 0.000 1.191 265 C CA -2.665 55.355 59.018 -1.663 0.000 2.114 265 C CB 1.896 28.453 27.740 -1.971 0.000 2.367 265 C HN 0.613 8.246 8.230 -0.995 0.000 0.530 266 P HA 0.169 4.161 4.420 -0.713 0.000 0.243 266 P C -2.036 174.782 177.300 -0.803 0.000 1.668 266 P CA -0.027 62.459 63.100 -1.023 0.000 0.898 266 P CB -1.712 29.479 31.700 -0.848 0.000 1.637 267 F N -6.992 112.594 119.950 -0.606 0.000 2.688 267 F HA 0.318 4.749 4.527 -0.329 -0.102 0.308 267 F C -0.985 174.572 175.800 -0.405 0.000 1.117 267 F CA -2.357 55.381 58.000 -0.435 0.000 0.976 267 F CB 1.802 40.557 39.000 -0.408 0.000 1.291 267 F HN -0.778 6.576 8.300 -1.362 0.128 0.439 268 E N 1.210 121.343 120.200 -0.111 0.000 2.299 268 E HA -0.084 4.104 4.350 -0.270 0.000 0.193 268 E C -0.226 176.190 176.600 -0.305 0.000 0.998 268 E CA 1.240 57.503 56.400 -0.228 0.000 0.851 268 E CB 1.266 30.828 29.700 -0.230 0.000 0.795 268 E HN 0.660 9.463 8.360 -0.066 -0.482 0.492 269 K N -2.331 117.903 120.400 -0.277 0.000 2.901 269 K HA 0.464 4.378 4.320 -0.811 -0.081 0.199 269 K C -2.692 173.735 176.600 -0.289 0.000 1.140 269 K CA -3.366 52.563 56.287 -0.598 0.000 1.030 269 K CB -0.049 31.874 32.500 -0.961 0.000 1.437 269 K HN -0.049 8.132 8.250 -0.115 0.000 0.552 270 P HA 0.179 4.776 4.420 0.085 -0.126 0.267 270 P C -1.081 176.283 177.300 0.107 0.000 1.205 270 P CA 0.203 63.376 63.100 0.122 0.000 0.765 270 P CB 0.624 32.465 31.700 0.235 0.000 0.828 271 S N 2.597 118.330 115.700 0.056 0.000 2.620 271 S HA 0.016 4.703 4.470 0.206 -0.094 0.234 271 S C -0.819 173.862 174.600 0.136 0.000 1.064 271 S CA 0.355 58.593 58.200 0.064 0.000 0.920 271 S CB 2.330 65.370 63.200 -0.266 0.000 0.826 271 S HN 0.741 8.962 8.310 0.028 0.106 0.557 272 N N -1.737 117.059 118.700 0.160 0.000 2.732 272 N HA 0.259 5.108 4.740 0.181 0.000 0.259 272 N C -2.518 173.135 175.510 0.239 0.000 1.402 272 N CA -0.907 52.258 53.050 0.192 0.000 0.829 272 N CB 3.370 41.967 38.487 0.182 0.000 1.495 272 N HN -0.786 7.687 8.380 0.156 0.000 0.511 273 L N -0.575 120.802 121.223 0.258 0.000 2.491 273 L HA 1.044 5.776 4.340 0.333 -0.192 0.254 273 L C -1.018 176.089 176.870 0.394 0.000 1.048 273 L CA -0.611 54.404 54.840 0.290 0.000 0.855 273 L CB 1.671 43.848 42.059 0.196 0.000 1.466 273 L HN 0.165 8.542 8.230 0.244 0.000 0.409 274 H N -1.004 118.214 119.070 0.247 0.000 3.112 274 H HA 0.414 5.195 4.556 0.374 0.000 0.347 274 H C -2.055 173.489 175.328 0.359 0.000 1.188 274 H CA 0.135 56.396 56.048 0.355 0.000 1.240 274 H CB 2.416 32.431 29.762 0.422 0.000 1.920 274 H HN -0.075 nan 8.280 nan 0.000 0.535 275 F N 2.340 122.346 119.950 0.093 0.000 2.375 275 F HA 0.467 5.290 4.527 0.190 -0.181 0.333 275 F C -0.469 175.457 175.800 0.209 0.000 1.104 275 F CA -0.428 57.661 58.000 0.148 0.000 1.149 275 F CB 1.553 40.572 39.000 0.032 0.000 1.190 275 F HN 0.276 8.680 8.300 0.173 0.000 0.533 276 K N 4.264 124.842 120.400 0.296 0.000 2.297 276 K HA 0.192 3.912 4.320 -0.999 0.000 0.286 276 K C -1.727 174.783 176.600 -0.149 0.000 1.053 276 K CA -2.580 53.538 56.287 -0.281 0.000 0.940 276 K CB 0.860 33.256 32.500 -0.174 0.000 1.019 276 K HN 0.322 8.777 8.250 0.342 0.000 0.475 277 P HA -0.167 4.247 4.420 -0.010 0.000 0.262 277 P C -0.857 176.406 177.300 -0.061 0.000 1.182 277 P CA 0.941 63.990 63.100 -0.085 0.000 0.761 277 P CB -0.186 31.468 31.700 -0.076 0.000 0.795 278 Q N -3.407 116.381 119.800 -0.020 0.000 2.494 278 Q HA -0.392 3.941 4.340 -0.012 0.000 0.266 278 Q C -0.173 175.830 176.000 0.006 0.000 1.053 278 Q CA 1.183 56.979 55.803 -0.013 0.000 1.029 278 Q CB -2.021 26.705 28.738 -0.021 0.000 1.423 278 Q HN 0.568 8.830 8.270 -0.014 0.000 0.516 279 T N -5.921 108.658 114.554 0.041 0.000 2.812 279 T HA 0.270 4.650 4.350 0.051 0.000 0.294 279 T C -0.226 174.578 174.700 0.173 0.000 1.159 279 T CA -1.377 60.767 62.100 0.074 0.000 1.008 279 T CB 2.132 71.031 68.868 0.052 0.000 1.289 279 T HN -0.647 nan 8.240 nan 0.000 0.514 280 K N -0.095 120.401 120.400 0.160 0.000 2.387 280 K HA 0.234 4.952 4.320 0.425 -0.143 0.198 280 K C -0.769 175.922 176.600 0.153 0.000 1.022 280 K CA -0.354 56.084 56.287 0.252 0.000 1.128 280 K CB 0.358 32.946 32.500 0.147 0.000 0.853 280 K HN 0.426 8.733 8.250 0.095 0.000 0.523 281 T N 3.708 118.305 114.554 0.071 0.000 2.794 281 T HA 0.108 4.543 4.350 -0.252 -0.236 0.296 281 T C -1.147 173.414 174.700 -0.233 0.000 0.949 281 T CA 1.408 63.433 62.100 -0.125 0.000 1.101 281 T CB 0.351 69.186 68.868 -0.055 0.000 0.905 281 T HN -0.660 7.566 8.240 0.117 0.085 0.516 282 I N 6.209 126.393 120.570 -0.644 0.000 2.378 282 I HA 0.276 4.316 4.170 -0.473 -0.153 0.291 282 I C -1.483 174.376 176.117 -0.431 0.000 0.992 282 I CA -0.930 59.952 61.300 -0.696 0.000 1.154 282 I CB 2.256 39.517 38.000 -1.231 0.000 1.315 282 I HN 0.677 8.393 8.210 -0.823 0.000 0.448 283 F N 7.280 127.184 119.950 -0.076 0.000 2.410 283 F HA 0.517 5.289 4.527 0.104 -0.183 0.349 283 F C -0.713 175.223 175.800 0.228 0.000 1.117 283 F CA -1.303 56.754 58.000 0.096 0.000 1.104 283 F CB 1.490 40.514 39.000 0.040 0.000 1.122 283 F HN 0.876 9.413 8.300 0.395 0.000 0.483 284 V N 4.371 124.556 119.914 0.452 0.000 2.540 284 V HA 0.761 5.305 4.120 0.387 -0.192 0.302 284 V C -0.337 175.999 176.094 0.403 0.000 1.035 284 V CA -2.196 60.373 62.300 0.448 0.000 0.873 284 V CB 2.663 34.832 31.823 0.576 0.000 0.992 284 V HN 1.017 9.358 8.190 0.442 0.114 0.428 285 T N 3.244 117.976 114.554 0.297 0.000 2.902 285 T HA 0.863 5.544 4.350 0.249 -0.182 0.283 285 T C -0.362 174.386 174.700 0.080 0.000 1.009 285 T CA -2.634 59.600 62.100 0.223 0.000 1.051 285 T CB 1.775 70.782 68.868 0.233 0.000 0.999 285 T HN 0.913 9.324 8.240 0.285 0.000 0.474 286 E N 1.262 121.470 120.200 0.014 0.000 2.390 286 E HA 0.565 4.950 4.350 -0.165 -0.135 0.277 286 E C -1.166 175.518 176.600 0.140 0.000 0.939 286 E CA -1.231 55.075 56.400 -0.157 0.000 0.769 286 E CB 3.477 32.687 29.700 -0.816 0.000 1.251 286 E HN 0.117 8.539 8.360 0.104 0.000 0.450 287 H N 0.998 120.070 119.070 0.003 0.000 2.520 287 H HA 0.319 5.059 4.556 0.086 -0.132 0.284 287 H C 0.611 175.941 175.328 0.005 0.000 1.037 287 H CA -0.592 55.504 56.048 0.080 0.000 1.168 287 H CB 0.853 30.803 29.762 0.314 0.000 1.497 287 H HN 0.619 8.761 8.280 -0.061 0.101 0.547 288 E N 0.692 120.918 120.200 0.043 0.000 2.060 288 E HA -0.180 4.174 4.350 0.007 0.000 0.189 288 E C 0.869 177.503 176.600 0.056 0.000 0.974 288 E CA 2.122 58.532 56.400 0.016 0.000 0.808 288 E CB 0.580 30.275 29.700 -0.007 0.000 0.768 288 E HN 0.230 8.819 8.360 -0.020 -0.241 0.453 289 N N -3.676 115.068 118.700 0.074 0.000 2.205 289 N HA 0.127 4.911 4.740 0.074 0.000 0.201 289 N C -1.199 174.353 175.510 0.070 0.000 1.128 289 N CA -0.167 52.937 53.050 0.090 0.000 0.867 289 N CB 1.361 39.943 38.487 0.158 0.000 0.996 289 N HN -0.158 8.801 8.380 0.052 -0.548 0.503 290 N N -2.879 115.872 118.700 0.084 0.000 2.708 290 N HA -0.447 4.514 4.740 0.127 -0.145 0.255 290 N C -2.172 173.370 175.510 0.054 0.000 1.046 290 N CA 1.391 54.487 53.050 0.076 0.000 0.715 290 N CB -1.925 36.579 38.487 0.029 0.000 0.895 290 N HN -0.386 8.082 8.380 0.102 -0.027 0.545 291 A N -3.666 119.195 122.820 0.070 0.000 2.530 291 A HA 0.532 4.897 4.320 -0.017 -0.055 0.288 291 A C -2.602 175.023 177.584 0.068 0.000 1.172 291 A CA -1.293 50.747 52.037 0.004 0.000 0.733 291 A CB 4.327 23.254 19.000 -0.122 0.000 1.320 291 A HN -0.679 7.530 8.150 0.097 0.000 0.419 292 V N -1.766 118.146 119.914 -0.004 0.000 2.448 292 V HA 0.664 5.164 4.120 0.314 -0.191 0.295 292 V C -1.400 174.741 176.094 0.078 0.000 1.025 292 V CA -1.086 61.324 62.300 0.182 0.000 0.859 292 V CB 2.337 34.331 31.823 0.285 0.000 0.988 292 V HN 0.289 8.404 8.190 -0.124 0.000 0.431 293 W N 6.239 127.662 121.300 0.205 0.000 2.967 293 W HA 0.802 5.708 4.660 0.178 -0.139 0.342 293 W C -1.690 174.894 176.519 0.109 0.000 1.162 293 W CA -1.939 55.545 57.345 0.231 0.000 1.085 293 W CB 4.272 34.009 29.460 0.462 0.000 1.460 293 W HN 1.135 9.698 8.180 0.638 0.000 0.584 294 K N -2.743 117.803 120.400 0.245 0.000 2.508 294 K HA 1.061 5.435 4.320 -0.278 -0.221 0.260 294 K C -2.071 174.463 176.600 -0.110 0.000 0.949 294 K CA -1.178 54.962 56.287 -0.246 0.000 0.834 294 K CB 4.241 36.209 32.500 -0.886 0.000 1.365 294 K HN 0.514 9.015 8.250 0.418 0.000 0.437 295 F N -2.113 117.579 119.950 -0.430 0.000 2.686 295 F HA 0.524 4.838 4.527 -0.355 0.000 0.311 295 F C -2.466 173.172 175.800 -0.270 0.000 1.128 295 F CA -1.503 56.218 58.000 -0.465 0.000 0.946 295 F CB 3.378 41.786 39.000 -0.987 0.000 1.336 295 F HN 0.480 8.399 8.300 -0.636 0.000 0.457 296 E N 0.512 120.674 120.200 -0.063 0.000 2.174 296 E HA 0.112 4.507 4.350 -0.152 -0.136 0.282 296 E C -1.354 175.345 176.600 0.165 0.000 0.992 296 E CA -1.130 55.245 56.400 -0.041 0.000 0.803 296 E CB 0.817 30.526 29.700 0.015 0.000 1.090 296 E HN 0.345 8.751 8.360 0.077 0.000 0.396 297 W N 7.224 128.451 121.300 -0.122 0.000 2.260 297 W HA 0.100 4.860 4.660 0.166 0.000 0.366 297 W C -0.381 176.194 176.519 0.093 0.000 1.315 297 W CA -2.072 55.303 57.345 0.051 0.000 1.458 297 W CB 1.641 31.142 29.460 0.068 0.000 1.255 297 W HN 0.745 8.887 8.180 0.120 0.109 0.671 298 Q N -1.042 118.201 119.800 -0.928 0.000 2.297 298 Q HA -0.263 3.835 4.340 -0.403 0.000 0.204 298 Q C -0.795 174.936 176.000 -0.448 0.000 0.962 298 Q CA 2.238 57.591 55.803 -0.750 0.000 0.879 298 Q CB 0.303 28.436 28.738 -1.008 0.000 0.947 298 Q HN 0.422 7.348 8.270 -2.240 0.000 0.462 299 R N -6.236 114.042 120.500 -0.370 0.000 2.781 299 R HA 0.180 4.496 4.340 -0.041 0.000 0.268 299 R C -2.055 174.370 176.300 0.208 0.000 1.047 299 R CA -1.638 54.441 56.100 -0.034 0.000 0.925 299 R CB 1.806 32.086 30.300 -0.034 0.000 1.246 299 R HN -0.682 7.167 8.270 -0.647 0.034 0.456 300 N N -1.163 117.599 118.700 0.103 0.000 2.399 300 N HA 0.036 5.061 4.740 0.158 -0.190 0.250 300 N C 1.919 177.294 175.510 -0.225 0.000 1.272 300 N CA -0.329 52.749 53.050 0.046 0.000 0.928 300 N CB 0.203 38.687 38.487 -0.005 0.000 1.158 300 N HN 0.273 8.682 8.380 0.047 0.000 0.463 301 G N -0.423 107.978 108.800 -0.665 0.000 2.562 301 G HA2 0.221 3.058 3.960 -1.871 0.000 0.275 301 G HA3 0.221 3.039 3.960 -1.902 0.000 0.275 301 G C -1.737 172.880 174.900 -0.472 0.000 1.196 301 G CA -0.450 43.812 45.100 -1.398 0.000 0.908 301 G HN 0.055 nan 8.290 nan 0.000 0.524 302 K N 0.027 120.251 120.400 -0.293 0.000 2.298 302 K HA -0.045 4.265 4.320 -0.017 0.000 0.280 302 K C 0.723 177.341 176.600 0.030 0.000 1.032 302 K CA -0.473 55.798 56.287 -0.027 0.000 0.958 302 K CB 0.730 33.293 32.500 0.105 0.000 0.978 302 K HN -0.069 7.959 8.250 -0.370 0.000 0.472 303 K N 7.310 127.759 120.400 0.082 0.000 2.485 303 K HA -0.209 4.146 4.320 0.059 0.000 0.277 303 K C 0.461 177.210 176.600 0.248 0.000 0.990 303 K CA 0.303 56.653 56.287 0.105 0.000 0.994 303 K CB 0.080 32.596 32.500 0.026 0.000 0.906 303 K HN 0.105 nan 8.250 nan 0.000 0.488 304 Q N 1.039 120.980 119.800 0.235 0.000 2.256 304 Q HA 0.088 4.672 4.340 0.406 0.000 0.232 304 Q C 0.117 176.345 176.000 0.379 0.000 0.965 304 Q CA -0.768 55.247 55.803 0.354 0.000 0.908 304 Q CB 1.792 30.746 28.738 0.361 0.000 1.209 304 Q HN 0.093 8.822 8.270 0.168 -0.358 0.489 305 Y N 4.205 124.706 120.300 0.335 0.000 2.151 305 Y HA -0.382 4.319 4.550 0.252 0.000 0.284 305 Y C 2.857 178.775 175.900 0.030 0.000 1.166 305 Y CA 2.610 60.828 58.100 0.198 0.000 1.163 305 Y CB -0.499 38.029 38.460 0.113 0.000 0.974 305 Y HN 0.530 9.183 8.280 0.621 0.000 0.511 306 C N 1.296 120.575 119.300 -0.035 0.000 2.430 306 C HA -0.214 4.005 4.460 -0.402 0.000 0.288 306 C C 1.776 176.699 174.990 -0.112 0.000 1.448 306 C CA 0.833 59.761 59.018 -0.150 0.000 1.784 306 C CB -1.608 26.170 27.740 0.063 0.000 1.776 306 C HN 0.233 nan 8.230 nan 0.000 0.547 307 E N 1.618 121.786 120.200 -0.053 0.000 2.447 307 E HA 0.050 4.378 4.350 -0.035 0.000 0.195 307 E C -0.121 176.402 176.600 -0.127 0.000 1.028 307 E CA -0.423 55.946 56.400 -0.052 0.000 0.876 307 E CB 0.298 29.999 29.700 0.001 0.000 0.885 307 E HN 0.399 nan 8.360 nan 0.000 0.500 308 T N -0.249 114.175 114.554 -0.216 0.000 2.849 308 T HA -0.031 4.183 4.350 -0.227 0.000 0.284 308 T C -0.354 174.213 174.700 -0.222 0.000 1.004 308 T CA -0.329 61.615 62.100 -0.260 0.000 1.021 308 T CB 1.299 69.947 68.868 -0.367 0.000 1.013 308 T HN -0.481 7.451 8.240 -0.240 0.164 0.527 309 L N 1.172 122.293 121.223 -0.169 0.000 2.307 309 L HA 0.280 4.550 4.340 -0.116 0.000 0.284 309 L C 0.548 177.329 176.870 -0.149 0.000 1.023 309 L CA -1.184 53.585 54.840 -0.118 0.000 0.810 309 L CB 1.249 43.283 42.059 -0.042 0.000 1.231 309 L HN -0.052 8.078 8.230 -0.167 0.000 0.423 310 K N 4.475 124.755 120.400 -0.199 0.000 2.062 310 K HA -0.149 3.988 4.320 -0.305 0.000 0.205 310 K C 0.731 177.044 176.600 -0.477 0.000 1.051 310 K CA 1.821 57.877 56.287 -0.385 0.000 0.941 310 K CB 0.125 32.289 32.500 -0.560 0.000 0.719 310 K HN 0.360 8.519 8.250 -0.152 0.000 0.440 311 F N 0.514 120.443 119.950 -0.034 0.000 2.925 311 F HA 0.189 4.702 4.527 -0.023 0.000 0.302 311 F C 0.704 176.491 175.800 -0.021 0.000 1.189 311 F CA -0.796 57.189 58.000 -0.025 0.000 1.346 311 F CB 0.069 39.057 39.000 -0.020 0.000 0.954 311 F HN -0.515 7.798 8.300 0.022 0.000 0.506 312 G N 0.127 108.968 108.800 0.069 0.000 2.395 312 G HA2 0.349 4.362 3.960 0.088 0.000 0.283 312 G HA3 0.349 4.329 3.960 0.032 0.000 0.283 312 G C 1.032 175.958 174.900 0.043 0.000 1.178 312 G CA -0.244 44.893 45.100 0.061 0.000 0.837 312 G HN 0.231 nan 8.290 nan 0.000 0.518 313 I N 1.111 121.718 120.570 0.062 0.000 2.162 313 I HA 0.008 4.133 4.170 -0.075 0.000 0.238 313 I C 0.381 176.403 176.117 -0.158 0.000 1.076 313 I CA 0.908 62.180 61.300 -0.047 0.000 1.353 313 I CB -0.092 37.894 38.000 -0.024 0.000 1.063 313 I HN 0.223 nan 8.210 nan 0.000 0.408 314 F N 0.000 119.944 119.950 -0.010 0.000 2.286 314 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 314 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 314 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 314 F HN 0.000 8.537 8.300 0.395 0.000 0.574