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 3d8x_1_B DATA FIRST_RESID 2 DATA SEQUENCE VHNKVTIIGS GPAAHTAAIY LARAEIKPIL YEGMMANGIA AGGQLTTTTE DATA SEQUENCE IENFPGFPDG LTGSELMDRM REQSTKFGTE IITETVSKVD LSSKPFKLWT DATA SEQUENCE EFNEDAEPVT TDAIILATGA SAKRMHLPGE ETYWQKGISA CAVCDGAVPI DATA SEQUENCE FRNKPLAVIG GGDSACEEAQ FLTKYGSKVF MLVRKDHLRA STIMQKRAEK DATA SEQUENCE NEKIEILYNT VALEAKGDGK LLNALRIKNT KKNEETDLPV SGLFYAIGHT DATA SEQUENCE PATKIVAGQV DTDEAGYIKT VPGSSLTSVP GFFAAGDVQD SKYRQAITSA DATA SEQUENCE GSGCMAALDA EKYLTSLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.150 176.094 0.093 0.000 1.182 2 V CA 0.000 62.336 62.300 0.061 0.000 1.235 2 V CB 0.000 31.848 31.823 0.041 0.000 1.184 3 H N 5.029 124.102 119.070 0.005 0.000 2.505 3 H HA 0.605 5.189 4.556 0.047 0.000 0.338 3 H C -0.796 174.542 175.328 0.017 0.000 1.057 3 H CA -0.284 55.768 56.048 0.007 0.000 1.202 3 H CB 1.754 31.516 29.762 0.000 0.000 1.466 3 H HN 0.848 nan 8.280 nan 0.000 0.499 4 N N 3.220 121.629 118.700 -0.485 0.000 2.432 4 N HA 0.182 4.945 4.740 0.039 0.000 0.292 4 N C 0.622 175.862 175.510 -0.450 0.000 1.193 4 N CA -0.906 51.943 53.050 -0.334 0.000 0.878 4 N CB 2.421 40.828 38.487 -0.134 0.000 1.252 4 N HN 0.512 nan 8.380 nan 0.000 0.520 5 K N -0.059 120.227 120.400 -0.191 0.000 2.044 5 K HA 0.084 4.428 4.320 0.039 0.000 0.204 5 K C 0.038 176.628 176.600 -0.016 0.000 1.049 5 K CA 0.869 57.103 56.287 -0.089 0.000 0.945 5 K CB 0.266 32.758 32.500 -0.014 0.000 0.724 5 K HN 0.265 nan 8.250 nan 0.000 0.440 6 V N 0.603 120.516 119.914 -0.001 0.000 2.841 6 V HA 0.327 4.471 4.120 0.039 0.000 0.310 6 V C -1.541 174.580 176.094 0.044 0.000 1.090 6 V CA -0.524 61.806 62.300 0.051 0.000 0.930 6 V CB 2.168 34.024 31.823 0.056 0.000 1.014 6 V HN 0.141 nan 8.190 nan 0.000 0.425 7 T N 6.891 121.499 114.554 0.089 0.000 2.841 7 T HA 0.654 5.028 4.350 0.039 0.000 0.285 7 T C -0.926 173.842 174.700 0.115 0.000 0.991 7 T CA -0.332 61.836 62.100 0.114 0.000 0.966 7 T CB 0.764 69.740 68.868 0.180 0.000 0.962 7 T HN 0.560 nan 8.240 nan 0.000 0.438 8 I N 5.977 126.603 120.570 0.093 0.000 2.321 8 I HA 0.450 4.644 4.170 0.039 0.000 0.291 8 I C -0.100 176.085 176.117 0.112 0.000 0.998 8 I CA -0.697 60.639 61.300 0.059 0.000 1.227 8 I CB 1.429 39.427 38.000 -0.002 0.000 1.368 8 I HN 0.554 nan 8.210 nan 0.000 0.466 9 I N 6.333 126.954 120.570 0.086 0.000 2.307 9 I HA 0.718 4.912 4.170 0.039 0.000 0.289 9 I C 0.544 176.696 176.117 0.059 0.000 1.021 9 I CA -0.215 61.143 61.300 0.097 0.000 1.224 9 I CB 0.893 38.927 38.000 0.057 0.000 1.376 9 I HN 0.806 nan 8.210 nan 0.000 0.470 10 G N 3.446 112.286 108.800 0.066 0.000 2.339 10 G HA2 0.025 4.008 3.960 0.039 0.000 0.381 10 G HA3 0.025 4.008 3.960 0.039 0.000 0.381 10 G C -0.335 174.584 174.900 0.032 0.000 1.400 10 G CA -0.089 45.041 45.100 0.050 0.000 1.002 10 G HN 0.468 nan 8.290 nan 0.000 0.633 11 S N -0.884 114.857 115.700 0.068 0.000 2.787 11 S HA 0.499 4.993 4.470 0.039 0.000 0.255 11 S C 1.225 175.968 174.600 0.237 0.000 1.051 11 S CA 1.275 59.548 58.200 0.121 0.000 1.124 11 S CB -0.419 62.860 63.200 0.132 0.000 1.104 11 S HN 1.833 nan 8.310 nan 0.000 0.623 12 G N 1.895 110.798 108.800 0.171 0.000 2.535 12 G HA2 0.409 4.393 3.960 0.039 0.000 0.282 12 G HA3 0.409 4.393 3.960 0.039 0.000 0.282 12 G C -1.746 173.280 174.900 0.211 0.000 1.350 12 G CA -1.080 44.122 45.100 0.169 0.000 1.039 12 G HN 0.158 nan 8.290 nan 0.000 0.509 13 P HA -0.107 nan 4.420 nan 0.000 0.217 13 P C 1.914 179.325 177.300 0.185 0.000 1.148 13 P CA 2.079 65.279 63.100 0.167 0.000 0.828 13 P CB 0.121 31.928 31.700 0.178 0.000 0.783 14 A N 0.129 123.038 122.820 0.147 0.000 1.841 14 A HA -0.063 4.280 4.320 0.039 0.000 0.214 14 A C 2.365 180.004 177.584 0.092 0.000 1.195 14 A CA 2.061 54.164 52.037 0.109 0.000 0.611 14 A CB -1.640 17.410 19.000 0.082 0.000 0.835 14 A HN 0.175 nan 8.150 nan 0.000 0.443 15 A N -1.088 121.776 122.820 0.073 0.000 1.917 15 A HA -0.258 4.086 4.320 0.039 0.000 0.219 15 A C 2.100 179.663 177.584 -0.034 0.000 1.182 15 A CA 1.833 53.868 52.037 -0.002 0.000 0.633 15 A CB -1.027 17.947 19.000 -0.043 0.000 0.819 15 A HN 0.701 nan 8.150 nan 0.000 0.448 16 H N -0.974 118.139 119.070 0.071 0.000 2.428 16 H HA -0.049 4.572 4.556 0.108 0.000 0.296 16 H C 2.262 177.661 175.328 0.118 0.000 1.062 16 H CA 1.756 57.852 56.048 0.080 0.000 1.350 16 H CB -0.214 29.585 29.762 0.062 0.000 1.403 16 H HN 0.499 nan 8.280 nan 0.000 0.533 17 T N 0.860 115.559 114.554 0.243 0.000 2.737 17 T HA -0.072 4.302 4.350 0.039 0.000 0.265 17 T C 2.367 177.224 174.700 0.261 0.000 1.038 17 T CA 1.024 63.282 62.100 0.264 0.000 1.144 17 T CB -0.370 68.640 68.868 0.236 0.000 0.866 17 T HN 0.398 nan 8.240 nan 0.000 0.434 18 A N 1.757 124.659 122.820 0.137 0.000 1.892 18 A HA -0.020 4.324 4.320 0.039 0.000 0.218 18 A C 2.649 180.298 177.584 0.107 0.000 1.188 18 A CA 2.188 54.271 52.037 0.077 0.000 0.631 18 A CB -1.266 17.739 19.000 0.010 0.000 0.822 18 A HN 0.526 nan 8.150 nan 0.000 0.447 19 A N -0.236 122.634 122.820 0.083 0.000 1.858 19 A HA -0.108 4.236 4.320 0.039 0.000 0.216 19 A C 2.130 179.784 177.584 0.116 0.000 1.190 19 A CA 1.587 53.663 52.037 0.065 0.000 0.617 19 A CB -0.712 18.292 19.000 0.006 0.000 0.827 19 A HN 0.499 nan 8.150 nan 0.000 0.443 20 I N -1.892 118.778 120.570 0.167 0.000 2.145 20 I HA -0.357 3.837 4.170 0.039 0.000 0.244 20 I C 2.443 178.532 176.117 -0.047 0.000 1.075 20 I CA 1.862 63.245 61.300 0.139 0.000 1.332 20 I CB -0.417 37.674 38.000 0.152 0.000 1.033 20 I HN 0.450 nan 8.210 nan 0.000 0.410 21 Y N 0.245 120.531 120.300 -0.024 0.000 2.133 21 Y HA -0.197 4.372 4.550 0.031 0.000 0.287 21 Y C 2.367 178.224 175.900 -0.071 0.000 1.134 21 Y CA 1.446 59.504 58.100 -0.071 0.000 1.133 21 Y CB -0.365 38.062 38.460 -0.055 0.000 0.987 21 Y HN 0.035 nan 8.280 nan 0.000 0.502 22 L N -1.028 120.262 121.223 0.111 0.000 2.093 22 L HA -0.204 4.160 4.340 0.039 0.000 0.208 22 L C 2.618 179.499 176.870 0.020 0.000 1.085 22 L CA 1.006 55.874 54.840 0.046 0.000 0.755 22 L CB -0.776 41.302 42.059 0.031 0.000 0.904 22 L HN 0.205 nan 8.230 nan 0.000 0.435 23 A N 0.002 122.838 122.820 0.028 0.000 1.930 23 A HA -0.216 4.128 4.320 0.039 0.000 0.217 23 A C 2.433 180.021 177.584 0.007 0.000 1.175 23 A CA 1.592 53.655 52.037 0.043 0.000 0.627 23 A CB -0.463 18.604 19.000 0.112 0.000 0.815 23 A HN 0.301 nan 8.150 nan 0.000 0.443 24 R N -0.521 119.921 120.500 -0.097 0.000 2.090 24 R HA 0.042 4.406 4.340 0.039 0.000 0.228 24 R C 1.843 178.076 176.300 -0.111 0.000 1.110 24 R CA 0.999 56.973 56.100 -0.209 0.000 0.973 24 R CB -0.289 29.721 30.300 -0.483 0.000 0.869 24 R HN 0.416 nan 8.270 nan 0.000 0.440 25 A N 0.843 123.626 122.820 -0.063 0.000 2.258 25 A HA -0.001 4.343 4.320 0.039 0.000 0.206 25 A C -0.121 177.454 177.584 -0.015 0.000 1.222 25 A CA 0.427 52.447 52.037 -0.028 0.000 0.822 25 A CB -0.079 18.921 19.000 -0.001 0.000 0.804 25 A HN 0.412 nan 8.150 nan 0.000 0.483 26 E N -1.826 118.366 120.200 -0.013 0.000 2.722 26 E HA -0.234 4.140 4.350 0.039 0.000 0.265 26 E C 0.559 177.162 176.600 0.004 0.000 1.081 26 E CA 1.042 57.443 56.400 0.000 0.000 0.781 26 E CB -2.129 27.570 29.700 -0.001 0.000 1.372 26 E HN 0.812 nan 8.360 nan 0.000 0.423 27 I N -0.183 120.391 120.570 0.005 0.000 3.728 27 I HA -0.026 4.168 4.170 0.039 0.000 0.307 27 I C 0.601 176.721 176.117 0.005 0.000 1.276 27 I CA 0.063 61.366 61.300 0.006 0.000 1.285 27 I CB 0.006 38.011 38.000 0.008 0.000 1.038 27 I HN 0.011 nan 8.210 nan 0.000 0.445 28 K N 1.053 121.457 120.400 0.007 0.000 3.974 28 K HA -0.140 4.203 4.320 0.039 0.000 0.280 28 K C -2.392 174.203 176.600 -0.007 0.000 0.949 28 K CA -0.220 56.069 56.287 0.003 0.000 0.817 28 K CB -1.283 31.218 32.500 0.000 0.000 1.535 28 K HN 0.242 nan 8.250 nan 0.000 0.444 29 P HA 0.233 nan 4.420 nan 0.000 0.278 29 P C -0.316 176.962 177.300 -0.037 0.000 1.238 29 P CA -0.402 62.690 63.100 -0.012 0.000 0.794 29 P CB 0.782 32.481 31.700 -0.002 0.000 0.955 30 I N 2.718 123.258 120.570 -0.049 0.000 2.354 30 I HA 0.319 4.513 4.170 0.039 0.000 0.292 30 I C 0.228 176.269 176.117 -0.126 0.000 0.989 30 I CA -0.444 60.785 61.300 -0.120 0.000 1.188 30 I CB 1.203 39.115 38.000 -0.146 0.000 1.342 30 I HN 0.237 nan 8.210 nan 0.000 0.457 31 L N 7.323 128.432 121.223 -0.189 0.000 2.305 31 L HA 0.518 4.882 4.340 0.039 0.000 0.284 31 L C -1.410 175.333 176.870 -0.211 0.000 1.013 31 L CA -0.516 54.239 54.840 -0.141 0.000 0.819 31 L CB 0.641 42.603 42.059 -0.163 0.000 1.227 31 L HN 0.428 nan 8.230 nan 0.000 0.417 32 Y N 3.804 124.085 120.300 -0.033 0.000 2.477 32 Y HA 0.139 4.659 4.550 -0.050 0.000 0.349 32 Y C 1.278 177.169 175.900 -0.016 0.000 0.977 32 Y CA -0.350 57.740 58.100 -0.016 0.000 1.214 32 Y CB 0.936 39.392 38.460 -0.007 0.000 1.124 32 Y HN 0.683 nan 8.280 nan 0.000 0.521 33 E N 2.298 122.553 120.200 0.093 0.000 2.481 33 E HA 0.276 4.650 4.350 0.039 0.000 0.195 33 E C 0.770 177.424 176.600 0.089 0.000 1.047 33 E CA 0.385 56.832 56.400 0.078 0.000 0.867 33 E CB 0.222 29.967 29.700 0.075 0.000 0.858 33 E HN 0.739 nan 8.360 nan 0.000 0.513 34 G N 1.414 110.279 108.800 0.108 0.000 2.716 34 G HA2 -0.189 3.794 3.960 0.039 0.000 0.686 34 G HA3 -0.189 3.794 3.960 0.039 0.000 0.686 34 G C -0.658 174.279 174.900 0.061 0.000 1.337 34 G CA -0.165 44.980 45.100 0.076 0.000 0.829 34 G HN 0.187 nan 8.290 nan 0.000 0.599 35 M N 3.712 123.339 119.600 0.046 0.000 2.208 35 M HA 0.635 5.139 4.480 0.039 0.000 0.352 35 M C 0.928 177.248 176.300 0.033 0.000 1.137 35 M CA -0.908 54.419 55.300 0.045 0.000 1.091 35 M CB -0.017 32.616 32.600 0.055 0.000 1.309 35 M HN 0.953 nan 8.290 nan 0.000 0.408 36 M N 1.887 121.506 119.600 0.031 0.000 2.503 36 M HA -0.199 4.305 4.480 0.039 0.000 0.199 36 M C 0.059 176.367 176.300 0.013 0.000 0.466 36 M CA 0.923 56.236 55.300 0.021 0.000 0.510 36 M CB -2.940 29.673 32.600 0.021 0.000 1.858 36 M HN 0.767 nan 8.290 nan 0.000 0.799 37 A N 1.096 123.923 122.820 0.013 0.000 2.567 37 A HA 0.290 4.633 4.320 0.039 0.000 0.240 37 A C 1.329 178.914 177.584 0.000 0.000 1.053 37 A CA 0.753 52.790 52.037 0.001 0.000 0.755 37 A CB -0.000 19.005 19.000 0.007 0.000 0.978 37 A HN 0.704 nan 8.150 nan 0.000 0.507 38 N N 0.590 119.284 118.700 -0.010 0.000 2.686 38 N HA -0.239 4.524 4.740 0.039 0.000 0.249 38 N C 0.949 176.452 175.510 -0.011 0.000 1.082 38 N CA 2.743 55.785 53.050 -0.012 0.000 0.725 38 N CB -1.461 37.020 38.487 -0.010 0.000 1.009 38 N HN 2.060 nan 8.380 nan 0.000 0.545 39 G N -1.800 106.993 108.800 -0.011 0.000 2.143 39 G HA2 -0.303 3.681 3.960 0.039 0.000 0.249 39 G HA3 -0.303 3.681 3.960 0.039 0.000 0.249 39 G C -0.023 174.867 174.900 -0.017 0.000 0.981 39 G CA 0.388 45.475 45.100 -0.022 0.000 0.665 39 G HN 0.505 nan 8.290 nan 0.000 0.528 40 I N 0.817 121.388 120.570 0.001 0.000 2.436 40 I HA 0.651 4.845 4.170 0.039 0.000 0.289 40 I C 0.763 176.895 176.117 0.024 0.000 1.010 40 I CA -0.724 60.584 61.300 0.014 0.000 1.098 40 I CB 1.911 39.928 38.000 0.027 0.000 1.266 40 I HN 0.250 nan 8.210 nan 0.000 0.434 41 A N 4.442 127.277 122.820 0.026 0.000 2.386 41 A HA 0.658 5.002 4.320 0.039 0.000 0.246 41 A C 0.580 178.190 177.584 0.043 0.000 1.089 41 A CA -0.220 51.836 52.037 0.031 0.000 0.790 41 A CB 0.251 19.266 19.000 0.026 0.000 1.042 41 A HN 0.873 nan 8.150 nan 0.000 0.497 42 A N -0.429 122.420 122.820 0.048 0.000 2.566 42 A HA 0.464 4.808 4.320 0.039 0.000 0.245 42 A C 1.488 179.111 177.584 0.064 0.000 1.056 42 A CA 1.006 53.083 52.037 0.067 0.000 0.757 42 A CB -0.896 18.146 19.000 0.069 0.000 0.979 42 A HN 2.682 nan 8.150 nan 0.000 0.508 43 G N 1.129 109.983 108.800 0.091 0.000 2.316 43 G HA2 0.399 4.383 3.960 0.039 0.000 0.203 43 G HA3 0.399 4.383 3.960 0.039 0.000 0.203 43 G C 1.470 176.408 174.900 0.065 0.000 0.999 43 G CA 0.650 45.786 45.100 0.060 0.000 0.649 43 G HN 3.089 nan 8.290 nan 0.000 0.489 44 G N -0.631 108.212 108.800 0.071 0.000 2.610 44 G HA2 0.042 4.025 3.960 0.039 0.000 0.304 44 G HA3 0.042 4.025 3.960 0.039 0.000 0.304 44 G C 0.433 175.380 174.900 0.078 0.000 1.309 44 G CA 0.703 45.849 45.100 0.077 0.000 0.906 44 G HN 0.794 nan 8.290 nan 0.000 0.521 45 Q N -1.017 118.839 119.800 0.094 0.000 2.173 45 Q HA -0.175 4.189 4.340 0.039 0.000 0.208 45 Q C 2.821 178.894 176.000 0.121 0.000 0.989 45 Q CA 1.842 57.715 55.803 0.117 0.000 0.872 45 Q CB -0.188 28.634 28.738 0.139 0.000 0.909 45 Q HN 0.470 nan 8.270 nan 0.000 0.420 46 L N -0.014 121.263 121.223 0.090 0.000 2.187 46 L HA -0.166 4.197 4.340 0.039 0.000 0.213 46 L C 2.280 179.183 176.870 0.054 0.000 1.100 46 L CA 1.693 56.571 54.840 0.062 0.000 0.765 46 L CB -1.000 41.068 42.059 0.014 0.000 0.904 46 L HN 0.148 nan 8.230 nan 0.000 0.437 47 T N -1.470 113.118 114.554 0.056 0.000 2.897 47 T HA -0.150 4.224 4.350 0.039 0.000 0.271 47 T C 1.636 176.393 174.700 0.094 0.000 1.084 47 T CA 1.671 63.802 62.100 0.052 0.000 1.123 47 T CB -0.134 68.761 68.868 0.045 0.000 0.865 47 T HN 0.637 nan 8.240 nan 0.000 0.496 48 T N -1.874 112.771 114.554 0.152 0.000 3.040 48 T HA 0.194 4.567 4.350 0.039 0.000 0.250 48 T C 0.923 175.821 174.700 0.331 0.000 1.058 48 T CA -0.054 62.211 62.100 0.274 0.000 0.988 48 T CB 0.155 69.214 68.868 0.318 0.000 0.993 48 T HN 0.174 nan 8.240 nan 0.000 0.519 49 T N 0.411 115.070 114.554 0.175 0.000 2.902 49 T HA 0.438 4.811 4.350 0.039 0.000 0.280 49 T C 0.982 175.693 174.700 0.019 0.000 0.992 49 T CA -0.143 62.004 62.100 0.078 0.000 1.015 49 T CB 1.463 70.367 68.868 0.060 0.000 1.044 49 T HN 0.203 nan 8.240 nan 0.000 0.520 50 T N 0.861 115.391 114.554 -0.039 0.000 3.266 50 T HA 0.255 4.628 4.350 0.039 0.000 0.215 50 T C 0.075 174.751 174.700 -0.039 0.000 0.957 50 T CA 0.247 62.319 62.100 -0.046 0.000 1.730 50 T CB -0.284 68.534 68.868 -0.083 0.000 1.427 50 T HN 0.637 nan 8.240 nan 0.000 0.445 51 E N 0.923 121.098 120.200 -0.042 0.000 2.191 51 E HA 0.413 4.787 4.350 0.039 0.000 0.278 51 E C -1.231 175.360 176.600 -0.015 0.000 0.972 51 E CA -0.379 56.001 56.400 -0.035 0.000 0.804 51 E CB 1.273 30.954 29.700 -0.031 0.000 1.110 51 E HN 0.418 nan 8.360 nan 0.000 0.394 52 I N 3.987 124.545 120.570 -0.020 0.000 2.312 52 I HA 0.153 4.346 4.170 0.039 0.000 0.290 52 I C 0.260 176.408 176.117 0.051 0.000 1.008 52 I CA 0.054 61.366 61.300 0.020 0.000 1.226 52 I CB 0.506 38.511 38.000 0.008 0.000 1.371 52 I HN 0.667 nan 8.210 nan 0.000 0.468 53 E N 4.448 124.698 120.200 0.083 0.000 2.473 53 E HA 0.010 4.384 4.350 0.039 0.000 0.204 53 E C 0.273 176.956 176.600 0.138 0.000 0.994 53 E CA 0.085 56.546 56.400 0.101 0.000 0.945 53 E CB 0.252 29.996 29.700 0.073 0.000 0.990 53 E HN 0.735 nan 8.360 nan 0.000 0.493 54 N N 0.295 119.087 118.700 0.154 0.000 2.238 54 N HA -0.010 4.754 4.740 0.039 0.000 0.222 54 N C -0.482 175.134 175.510 0.177 0.000 1.133 54 N CA -0.353 52.786 53.050 0.147 0.000 0.854 54 N CB -0.340 38.218 38.487 0.118 0.000 1.041 54 N HN -0.055 nan 8.380 nan 0.000 0.510 55 F N 3.449 123.470 119.950 0.118 0.000 2.421 55 F HA 0.414 4.963 4.527 0.037 0.000 0.358 55 F C -1.993 173.955 175.800 0.247 0.000 1.115 55 F CA -2.259 55.840 58.000 0.165 0.000 1.160 55 F CB 0.847 39.937 39.000 0.150 0.000 1.123 55 F HN -0.056 nan 8.300 nan 0.000 0.508 56 P HA 0.246 nan 4.420 nan 0.000 0.271 56 P C 0.279 177.619 177.300 0.066 0.000 1.220 56 P CA 0.378 63.474 63.100 -0.005 0.000 0.768 56 P CB 1.139 32.755 31.700 -0.139 0.000 0.848 57 G N 1.614 110.405 108.800 -0.014 0.000 2.175 57 G HA2 -0.166 3.817 3.960 0.039 0.000 0.182 57 G HA3 -0.166 3.817 3.960 0.039 0.000 0.182 57 G C -0.274 174.272 174.900 -0.589 0.000 1.003 57 G CA -0.602 44.321 45.100 -0.295 0.000 0.666 57 G HN 0.415 nan 8.290 nan 0.000 0.506 58 F N 1.023 121.038 119.950 0.108 0.000 2.710 58 F HA 0.363 4.913 4.527 0.038 0.000 0.345 58 F C -0.934 174.905 175.800 0.065 0.000 1.362 58 F CA -1.404 56.649 58.000 0.088 0.000 1.175 58 F CB 1.653 40.718 39.000 0.109 0.000 1.561 58 F HN -0.078 nan 8.300 nan 0.000 0.593 59 P HA -0.160 nan 4.420 nan 0.000 0.219 59 P C 0.766 178.129 177.300 0.105 0.000 1.146 59 P CA 1.471 64.632 63.100 0.102 0.000 0.808 59 P CB 0.502 32.235 31.700 0.054 0.000 0.779 60 D N -0.585 119.889 120.400 0.123 0.000 2.289 60 D HA 0.141 4.804 4.640 0.039 0.000 0.207 60 D C 1.338 177.691 176.300 0.088 0.000 0.966 60 D CA 1.214 55.269 54.000 0.092 0.000 0.868 60 D CB 0.217 41.069 40.800 0.086 0.000 0.943 60 D HN 0.209 nan 8.370 nan 0.000 0.514 61 G N 0.766 109.642 108.800 0.127 0.000 2.712 61 G HA2 0.022 4.005 3.960 0.039 0.000 0.683 61 G HA3 0.022 4.005 3.960 0.039 0.000 0.683 61 G C -0.807 174.103 174.900 0.016 0.000 1.320 61 G CA -0.328 44.818 45.100 0.077 0.000 0.847 61 G HN 0.444 nan 8.290 nan 0.000 0.553 62 L N -3.247 117.938 121.223 -0.063 0.000 2.947 62 L HA 0.874 5.237 4.340 0.039 0.000 0.267 62 L C 0.174 176.967 176.870 -0.128 0.000 1.004 62 L CA -0.559 54.207 54.840 -0.124 0.000 0.937 62 L CB 1.515 43.421 42.059 -0.256 0.000 1.496 62 L HN 1.762 nan 8.230 nan 0.000 0.409 63 T N -1.471 113.015 114.554 -0.113 0.000 2.913 63 T HA 0.386 4.760 4.350 0.039 0.000 0.297 63 T C 1.297 175.925 174.700 -0.119 0.000 1.029 63 T CA 0.163 62.208 62.100 -0.090 0.000 1.104 63 T CB 1.299 70.129 68.868 -0.064 0.000 0.964 63 T HN 1.006 nan 8.240 nan 0.000 0.532 64 G N 1.614 110.364 108.800 -0.083 0.000 2.469 64 G HA2 -0.215 3.769 3.960 0.039 0.000 0.220 64 G HA3 -0.215 3.769 3.960 0.039 0.000 0.220 64 G C 1.710 176.549 174.900 -0.102 0.000 1.136 64 G CA 0.913 45.961 45.100 -0.086 0.000 0.759 64 G HN 0.735 nan 8.290 nan 0.000 0.562 65 S N 0.405 116.061 115.700 -0.074 0.000 2.355 65 S HA -0.060 4.434 4.470 0.039 0.000 0.222 65 S C 2.130 176.666 174.600 -0.106 0.000 1.031 65 S CA 1.328 59.486 58.200 -0.071 0.000 0.993 65 S CB -0.233 62.943 63.200 -0.040 0.000 0.859 65 S HN 0.589 nan 8.310 nan 0.000 0.453 66 E N 0.687 120.816 120.200 -0.118 0.000 2.118 66 E HA -0.165 4.209 4.350 0.039 0.000 0.195 66 E C 2.065 178.547 176.600 -0.197 0.000 0.992 66 E CA 0.984 57.303 56.400 -0.135 0.000 0.804 66 E CB -0.235 29.388 29.700 -0.128 0.000 0.741 66 E HN 0.271 nan 8.360 nan 0.000 0.458 67 L N 0.277 121.336 121.223 -0.273 0.000 2.056 67 L HA -0.146 4.218 4.340 0.039 0.000 0.207 67 L C 2.007 178.698 176.870 -0.299 0.000 1.078 67 L CA 1.589 56.199 54.840 -0.383 0.000 0.749 67 L CB -0.084 41.669 42.059 -0.511 0.000 0.901 67 L HN 0.116 nan 8.230 nan 0.000 0.433 68 M N -1.080 118.377 119.600 -0.238 0.000 2.447 68 M HA -0.054 4.449 4.480 0.039 0.000 0.264 68 M C 1.630 177.791 176.300 -0.232 0.000 1.095 68 M CA 0.806 55.965 55.300 -0.234 0.000 1.125 68 M CB -1.121 31.383 32.600 -0.160 0.000 1.389 68 M HN 0.219 nan 8.290 nan 0.000 0.459 69 D N 0.287 120.586 120.400 -0.168 0.000 2.178 69 D HA -0.078 4.586 4.640 0.039 0.000 0.202 69 D C 2.174 178.394 176.300 -0.133 0.000 0.974 69 D CA 0.955 54.877 54.000 -0.130 0.000 0.841 69 D CB 0.061 40.805 40.800 -0.094 0.000 0.953 69 D HN 0.331 nan 8.370 nan 0.000 0.478 70 R N -0.415 119.999 120.500 -0.143 0.000 2.075 70 R HA 0.115 4.479 4.340 0.039 0.000 0.226 70 R C 2.468 178.700 176.300 -0.113 0.000 1.114 70 R CA 0.672 56.711 56.100 -0.103 0.000 0.972 70 R CB -0.074 30.181 30.300 -0.074 0.000 0.869 70 R HN 0.185 nan 8.270 nan 0.000 0.437 71 M N -0.139 119.350 119.600 -0.185 0.000 2.159 71 M HA -0.150 4.354 4.480 0.039 0.000 0.263 71 M C 2.347 178.494 176.300 -0.255 0.000 1.063 71 M CA 1.504 56.688 55.300 -0.193 0.000 1.110 71 M CB -0.297 32.150 32.600 -0.255 0.000 1.374 71 M HN 0.015 nan 8.290 nan 0.000 0.411 72 R N 0.857 121.108 120.500 -0.415 0.000 2.091 72 R HA -0.173 4.190 4.340 0.039 0.000 0.238 72 R C 1.948 178.231 176.300 -0.027 0.000 1.136 72 R CA 1.762 57.746 56.100 -0.194 0.000 0.959 72 R CB -0.247 29.967 30.300 -0.144 0.000 0.856 72 R HN 0.406 nan 8.270 nan 0.000 0.437 73 E N -0.392 119.767 120.200 -0.069 0.000 2.208 73 E HA -0.222 4.152 4.350 0.039 0.000 0.193 73 E C 1.859 178.408 176.600 -0.084 0.000 0.988 73 E CA 0.929 57.291 56.400 -0.064 0.000 0.828 73 E CB 0.114 29.771 29.700 -0.070 0.000 0.763 73 E HN 0.484 nan 8.360 nan 0.000 0.478 74 Q N 0.025 119.793 119.800 -0.052 0.000 2.049 74 Q HA -0.120 4.244 4.340 0.039 0.000 0.198 74 Q C 2.228 178.238 176.000 0.016 0.000 0.971 74 Q CA 1.842 57.614 55.803 -0.051 0.000 0.833 74 Q CB 0.090 28.868 28.738 0.066 0.000 0.896 74 Q HN 0.266 nan 8.270 nan 0.000 0.434 75 S N -0.533 115.247 115.700 0.134 0.000 2.402 75 S HA -0.140 4.353 4.470 0.039 0.000 0.229 75 S C 2.039 176.699 174.600 0.100 0.000 1.021 75 S CA 1.421 59.733 58.200 0.188 0.000 0.974 75 S CB -0.794 62.564 63.200 0.263 0.000 0.800 75 S HN 0.553 nan 8.310 nan 0.000 0.484 76 T N 1.405 115.984 114.554 0.041 0.000 2.896 76 T HA 0.007 4.381 4.350 0.039 0.000 0.263 76 T C 1.767 176.434 174.700 -0.055 0.000 1.050 76 T CA 1.169 63.269 62.100 -0.000 0.000 1.140 76 T CB -0.515 68.349 68.868 -0.007 0.000 0.877 76 T HN 0.650 nan 8.240 nan 0.000 0.457 77 K N 0.892 121.197 120.400 -0.157 0.000 2.152 77 K HA -0.066 4.278 4.320 0.039 0.000 0.206 77 K C 1.478 177.901 176.600 -0.295 0.000 1.048 77 K CA 1.279 57.394 56.287 -0.286 0.000 0.933 77 K CB -0.555 31.672 32.500 -0.455 0.000 0.721 77 K HN 0.481 nan 8.250 nan 0.000 0.447 78 F N -0.145 119.800 119.950 -0.009 0.000 2.797 78 F HA 0.241 4.787 4.527 0.032 0.000 0.302 78 F C 1.294 177.085 175.800 -0.015 0.000 1.130 78 F CA 0.242 58.231 58.000 -0.018 0.000 1.387 78 F CB 1.107 40.088 39.000 -0.030 0.000 1.107 78 F HN 0.398 nan 8.300 nan 0.000 0.577 79 G N 0.472 109.338 108.800 0.110 0.000 2.183 79 G HA2 -0.226 3.758 3.960 0.039 0.000 0.168 79 G HA3 -0.226 3.758 3.960 0.039 0.000 0.168 79 G C 0.252 175.174 174.900 0.038 0.000 1.008 79 G CA -0.067 45.069 45.100 0.061 0.000 0.677 79 G HN 0.317 nan 8.290 nan 0.000 0.498 80 T N -0.272 114.308 114.554 0.043 0.000 2.851 80 T HA 0.484 4.858 4.350 0.039 0.000 0.298 80 T C 0.141 174.830 174.700 -0.018 0.000 0.977 80 T CA 0.333 62.440 62.100 0.012 0.000 1.126 80 T CB 1.402 70.280 68.868 0.017 0.000 0.916 80 T HN 0.333 nan 8.240 nan 0.000 0.529 81 E N 4.598 124.771 120.200 -0.046 0.000 2.194 81 E HA 0.294 4.667 4.350 0.039 0.000 0.284 81 E C -0.507 176.022 176.600 -0.118 0.000 1.035 81 E CA -0.527 55.831 56.400 -0.071 0.000 0.836 81 E CB 0.502 30.156 29.700 -0.077 0.000 1.070 81 E HN 0.683 nan 8.360 nan 0.000 0.401 82 I N 6.605 127.115 120.570 -0.099 0.000 2.312 82 I HA 0.261 4.454 4.170 0.039 0.000 0.290 82 I C -0.077 175.954 176.117 -0.143 0.000 1.008 82 I CA -0.657 60.570 61.300 -0.122 0.000 1.226 82 I CB 1.071 39.045 38.000 -0.044 0.000 1.371 82 I HN 0.460 nan 8.210 nan 0.000 0.468 83 I N 5.304 125.720 120.570 -0.256 0.000 2.336 83 I HA 0.100 4.293 4.170 0.039 0.000 0.292 83 I C 0.885 176.969 176.117 -0.055 0.000 0.991 83 I CA -0.239 60.940 61.300 -0.202 0.000 1.227 83 I CB 1.742 39.501 38.000 -0.401 0.000 1.366 83 I HN 0.530 nan 8.210 nan 0.000 0.466 84 T N 4.178 118.739 114.554 0.012 0.000 3.766 84 T HA 0.389 4.763 4.350 0.039 0.000 0.327 84 T C -0.156 174.598 174.700 0.091 0.000 1.595 84 T CA -0.220 61.913 62.100 0.054 0.000 1.204 84 T CB -0.526 68.366 68.868 0.040 0.000 1.245 84 T HN 0.663 nan 8.240 nan 0.000 0.875 85 E N 1.187 121.478 120.200 0.151 0.000 2.366 85 E HA 0.364 4.738 4.350 0.039 0.000 0.278 85 E C -0.873 175.807 176.600 0.133 0.000 0.923 85 E CA -0.910 55.577 56.400 0.146 0.000 0.761 85 E CB 2.111 31.923 29.700 0.188 0.000 1.231 85 E HN 0.327 nan 8.360 nan 0.000 0.443 86 T N 1.245 115.813 114.554 0.024 0.000 2.856 86 T HA 0.225 4.599 4.350 0.039 0.000 0.292 86 T C -0.210 174.433 174.700 -0.096 0.000 0.980 86 T CA -0.500 61.582 62.100 -0.030 0.000 1.091 86 T CB 0.709 69.530 68.868 -0.078 0.000 0.936 86 T HN 0.097 nan 8.240 nan 0.000 0.503 87 V N 4.093 123.933 119.914 -0.123 0.000 2.427 87 V HA 0.174 4.317 4.120 0.039 0.000 0.268 87 V C 1.297 177.326 176.094 -0.108 0.000 1.046 87 V CA 0.023 62.215 62.300 -0.179 0.000 0.970 87 V CB 0.911 32.594 31.823 -0.233 0.000 1.001 87 V HN 1.141 nan 8.190 nan 0.000 0.476 88 S N 3.332 118.977 115.700 -0.091 0.000 2.497 88 S HA 0.256 4.750 4.470 0.039 0.000 0.221 88 S C 0.477 175.057 174.600 -0.034 0.000 1.037 88 S CA -0.171 57.977 58.200 -0.088 0.000 0.920 88 S CB 0.327 63.437 63.200 -0.151 0.000 0.800 88 S HN 0.618 nan 8.310 nan 0.000 0.505 89 K N 0.318 120.748 120.400 0.051 0.000 2.464 89 K HA 0.670 5.014 4.320 0.039 0.000 0.253 89 K C -2.157 174.608 176.600 0.274 0.000 0.933 89 K CA -0.692 55.669 56.287 0.124 0.000 0.801 89 K CB 2.629 35.156 32.500 0.046 0.000 1.271 89 K HN 0.089 nan 8.250 nan 0.000 0.430 90 V N 2.544 122.578 119.914 0.199 0.000 2.817 90 V HA 0.425 4.569 4.120 0.039 0.000 0.303 90 V C -2.164 173.991 176.094 0.102 0.000 1.151 90 V CA -0.565 61.820 62.300 0.142 0.000 0.929 90 V CB 1.972 33.796 31.823 0.002 0.000 1.030 90 V HN 0.906 nan 8.190 nan 0.000 0.427 91 D N 5.406 125.886 120.400 0.133 0.000 2.414 91 D HA 0.419 5.082 4.640 0.039 0.000 0.232 91 D C 0.367 176.664 176.300 -0.004 0.000 1.070 91 D CA -0.227 53.833 54.000 0.101 0.000 0.839 91 D CB 1.623 42.579 40.800 0.260 0.000 1.079 91 D HN 0.610 nan 8.370 nan 0.000 0.521 92 L N 2.649 123.784 121.223 -0.147 0.000 2.667 92 L HA 0.069 4.432 4.340 0.039 0.000 0.232 92 L C 1.953 178.844 176.870 0.035 0.000 1.138 92 L CA -0.050 54.628 54.840 -0.271 0.000 0.921 92 L CB 0.099 41.758 42.059 -0.667 0.000 1.180 92 L HN 0.293 nan 8.230 nan 0.000 0.487 93 S N -1.199 114.539 115.700 0.063 0.000 2.515 93 S HA 0.013 4.507 4.470 0.039 0.000 0.231 93 S C 0.853 175.524 174.600 0.118 0.000 0.987 93 S CA 0.260 58.503 58.200 0.071 0.000 0.936 93 S CB -0.154 63.072 63.200 0.043 0.000 0.766 93 S HN 0.458 nan 8.310 nan 0.000 0.528 94 S N -0.495 115.314 115.700 0.181 0.000 2.625 94 S HA 0.670 5.164 4.470 0.039 0.000 0.271 94 S C -1.712 172.964 174.600 0.127 0.000 1.161 94 S CA -1.114 57.167 58.200 0.135 0.000 0.820 94 S CB 1.284 64.536 63.200 0.086 0.000 1.137 94 S HN -0.018 nan 8.310 nan 0.000 0.470 95 K N 2.169 122.580 120.400 0.019 0.000 2.156 95 K HA 0.618 4.961 4.320 0.039 0.000 0.271 95 K C -2.319 174.266 176.600 -0.025 0.000 0.995 95 K CA -1.885 54.356 56.287 -0.077 0.000 0.890 95 K CB 0.608 33.044 32.500 -0.105 0.000 1.073 95 K HN 0.662 nan 8.250 nan 0.000 0.454 96 P HA 0.277 nan 4.420 nan 0.000 0.276 96 P C -0.421 176.912 177.300 0.055 0.000 1.244 96 P CA -0.481 62.604 63.100 -0.025 0.000 0.801 96 P CB 0.370 32.144 31.700 0.123 0.000 1.006 97 F N 0.563 120.558 119.950 0.074 0.000 2.553 97 F HA 0.181 4.728 4.527 0.034 0.000 0.356 97 F C 1.406 177.189 175.800 -0.028 0.000 1.142 97 F CA 0.137 58.156 58.000 0.032 0.000 1.322 97 F CB -0.007 39.026 39.000 0.055 0.000 1.126 97 F HN 0.108 nan 8.300 nan 0.000 0.599 98 K N 4.454 124.923 120.400 0.115 0.000 2.270 98 K HA 0.706 5.050 4.320 0.039 0.000 0.255 98 K C -1.126 175.266 176.600 -0.347 0.000 0.936 98 K CA -0.879 55.283 56.287 -0.208 0.000 0.809 98 K CB 2.258 34.569 32.500 -0.315 0.000 1.131 98 K HN 0.415 nan 8.250 nan 0.000 0.427 99 L N -1.104 119.798 121.223 -0.536 0.000 2.393 99 L HA 0.631 4.995 4.340 0.039 0.000 0.260 99 L C -1.546 174.994 176.870 -0.550 0.000 1.002 99 L CA -0.604 53.998 54.840 -0.395 0.000 0.818 99 L CB 1.388 43.337 42.059 -0.183 0.000 1.369 99 L HN 0.751 nan 8.230 nan 0.000 0.412 100 W N 1.187 122.423 121.300 -0.107 0.000 2.819 100 W HA 0.515 5.198 4.660 0.038 0.000 0.337 100 W C 0.019 176.441 176.519 -0.161 0.000 1.077 100 W CA -0.378 56.907 57.345 -0.099 0.000 1.226 100 W CB 2.468 31.891 29.460 -0.061 0.000 1.419 100 W HN 0.736 nan 8.180 nan 0.000 0.502 101 T N -1.731 112.866 114.554 0.071 0.000 2.849 101 T HA 0.183 4.557 4.350 0.039 0.000 0.284 101 T C 0.022 174.695 174.700 -0.044 0.000 1.004 101 T CA -0.594 61.490 62.100 -0.027 0.000 1.021 101 T CB 1.904 70.781 68.868 0.015 0.000 1.013 101 T HN 0.374 nan 8.240 nan 0.000 0.527 102 E N 0.466 120.553 120.200 -0.188 0.000 2.465 102 E HA 0.113 4.486 4.350 0.039 0.000 0.260 102 E C -0.423 175.936 176.600 -0.402 0.000 0.980 102 E CA -0.199 55.905 56.400 -0.494 0.000 0.927 102 E CB -0.164 29.041 29.700 -0.824 0.000 0.934 102 E HN 0.613 nan 8.360 nan 0.000 0.459 103 F N 1.671 121.633 119.950 0.020 0.000 2.973 103 F HA -0.315 4.243 4.527 0.050 0.000 0.299 103 F C 0.613 176.432 175.800 0.032 0.000 0.737 103 F CA 0.620 58.628 58.000 0.015 0.000 1.151 103 F CB -1.793 37.216 39.000 0.015 0.000 1.440 103 F HN 0.637 nan 8.300 nan 0.000 0.367 104 N N 0.246 119.039 118.700 0.156 0.000 2.433 104 N HA 0.123 4.887 4.740 0.039 0.000 0.270 104 N C 0.795 176.413 175.510 0.181 0.000 1.354 104 N CA -0.022 53.125 53.050 0.162 0.000 0.889 104 N CB 0.318 38.903 38.487 0.163 0.000 1.285 104 N HN 0.487 nan 8.380 nan 0.000 0.503 105 E N -0.097 120.140 120.200 0.062 0.000 2.502 105 E HA 0.014 4.387 4.350 0.039 0.000 0.194 105 E C -0.017 176.479 176.600 -0.172 0.000 1.062 105 E CA 0.419 56.725 56.400 -0.156 0.000 0.867 105 E CB 0.345 29.852 29.700 -0.321 0.000 0.888 105 E HN 0.211 nan 8.360 nan 0.000 0.510 106 D N 0.361 120.773 120.400 0.020 0.000 2.402 106 D HA 0.130 4.794 4.640 0.039 0.000 0.216 106 D C 0.119 176.501 176.300 0.138 0.000 1.128 106 D CA 0.061 54.089 54.000 0.047 0.000 0.833 106 D CB 0.601 41.417 40.800 0.026 0.000 0.971 106 D HN 0.063 nan 8.370 nan 0.000 0.503 107 A N 0.723 123.683 122.820 0.233 0.000 2.264 107 A HA 0.296 4.640 4.320 0.039 0.000 0.304 107 A C 0.323 178.067 177.584 0.268 0.000 1.100 107 A CA -0.438 51.730 52.037 0.218 0.000 0.839 107 A CB 0.862 19.977 19.000 0.191 0.000 1.121 107 A HN -0.023 nan 8.150 nan 0.000 0.496 108 E N 1.109 121.405 120.200 0.159 0.000 2.868 108 E HA 0.089 4.462 4.350 0.039 0.000 0.246 108 E C -2.109 174.503 176.600 0.021 0.000 0.962 108 E CA -0.435 56.029 56.400 0.107 0.000 0.955 108 E CB -0.162 29.574 29.700 0.060 0.000 0.903 108 E HN 0.348 nan 8.360 nan 0.000 0.524 109 P HA -0.040 nan 4.420 nan 0.000 0.268 109 P C -0.962 176.116 177.300 -0.370 0.000 1.208 109 P CA -0.210 62.523 63.100 -0.612 0.000 0.777 109 P CB 0.584 31.895 31.700 -0.648 0.000 0.875 110 V N 2.416 122.073 119.914 -0.428 0.000 2.465 110 V HA 0.303 4.447 4.120 0.039 0.000 0.279 110 V C 0.694 176.690 176.094 -0.164 0.000 1.045 110 V CA -0.072 62.118 62.300 -0.183 0.000 0.938 110 V CB 0.984 32.755 31.823 -0.087 0.000 0.986 110 V HN 0.743 nan 8.190 nan 0.000 0.467 111 T N 1.199 115.735 114.554 -0.029 0.000 2.925 111 T HA 0.721 5.095 4.350 0.039 0.000 0.285 111 T C -0.296 174.441 174.700 0.062 0.000 1.021 111 T CA -0.655 61.486 62.100 0.068 0.000 1.042 111 T CB 1.854 70.832 68.868 0.184 0.000 1.037 111 T HN 0.711 nan 8.240 nan 0.000 0.481 112 T N 0.194 114.794 114.554 0.077 0.000 3.012 112 T HA 0.300 4.674 4.350 0.039 0.000 0.330 112 T C -0.168 174.542 174.700 0.017 0.000 1.321 112 T CA -0.644 61.421 62.100 -0.057 0.000 1.067 112 T CB 1.660 70.551 68.868 0.038 0.000 1.235 112 T HN 0.603 nan 8.240 nan 0.000 0.479 113 D N 1.799 122.185 120.400 -0.023 0.000 2.149 113 D HA 0.224 4.888 4.640 0.039 0.000 0.201 113 D C 0.792 177.116 176.300 0.039 0.000 0.972 113 D CA 0.852 54.872 54.000 0.032 0.000 0.835 113 D CB 0.236 41.101 40.800 0.108 0.000 0.966 113 D HN 0.691 nan 8.370 nan 0.000 0.476 114 A N 0.035 122.958 122.820 0.172 0.000 2.435 114 A HA 0.684 5.027 4.320 0.039 0.000 0.304 114 A C -0.928 176.865 177.584 0.347 0.000 1.064 114 A CA -0.560 51.662 52.037 0.309 0.000 0.727 114 A CB 1.683 20.919 19.000 0.393 0.000 1.284 114 A HN 0.014 nan 8.150 nan 0.000 0.415 115 I N 1.432 122.246 120.570 0.405 0.000 2.509 115 I HA 0.425 4.618 4.170 0.039 0.000 0.293 115 I C -0.950 175.165 176.117 -0.004 0.000 1.020 115 I CA -0.434 60.988 61.300 0.204 0.000 1.088 115 I CB 2.077 40.222 38.000 0.243 0.000 1.267 115 I HN 0.495 nan 8.210 nan 0.000 0.430 116 I N 6.259 126.812 120.570 -0.028 0.000 2.355 116 I HA 0.266 4.460 4.170 0.039 0.000 0.288 116 I C -0.518 175.511 176.117 -0.147 0.000 0.999 116 I CA -0.549 60.688 61.300 -0.103 0.000 1.163 116 I CB 1.484 39.463 38.000 -0.035 0.000 1.316 116 I HN 0.309 nan 8.210 nan 0.000 0.454 117 L N 6.897 127.950 121.223 -0.283 0.000 2.295 117 L HA 0.478 4.842 4.340 0.039 0.000 0.288 117 L C 0.326 177.168 176.870 -0.046 0.000 1.079 117 L CA 0.053 54.814 54.840 -0.131 0.000 0.830 117 L CB 1.146 43.139 42.059 -0.111 0.000 1.200 117 L HN 0.757 nan 8.230 nan 0.000 0.438 118 A N 2.472 125.291 122.820 -0.001 0.000 3.129 118 A HA 0.263 4.607 4.320 0.039 0.000 0.282 118 A C 0.924 178.536 177.584 0.046 0.000 0.948 118 A CA -0.110 51.944 52.037 0.027 0.000 1.027 118 A CB -0.200 18.814 19.000 0.024 0.000 1.123 118 A HN 0.736 nan 8.150 nan 0.000 0.485 119 T N -2.967 111.616 114.554 0.048 0.000 3.107 119 T HA 0.460 4.834 4.350 0.039 0.000 0.249 119 T C 1.182 175.915 174.700 0.055 0.000 1.096 119 T CA 0.761 62.890 62.100 0.048 0.000 1.012 119 T CB -0.225 68.666 68.868 0.038 0.000 0.977 119 T HN 2.007 nan 8.240 nan 0.000 0.527 120 G N 0.990 109.832 108.800 0.070 0.000 2.750 120 G HA2 0.283 4.267 3.960 0.039 0.000 0.228 120 G HA3 0.283 4.267 3.960 0.039 0.000 0.228 120 G C -0.187 174.758 174.900 0.076 0.000 1.367 120 G CA -0.451 44.702 45.100 0.088 0.000 0.871 120 G HN 1.527 nan 8.290 nan 0.000 0.560 121 A N -0.564 122.319 122.820 0.105 0.000 2.872 121 A HA 0.807 5.151 4.320 0.039 0.000 0.305 121 A C 0.250 177.940 177.584 0.177 0.000 1.171 121 A CA 0.976 53.067 52.037 0.089 0.000 0.782 121 A CB 0.188 19.247 19.000 0.099 0.000 1.329 121 A HN 2.386 nan 8.150 nan 0.000 0.432 122 S N 1.118 116.890 115.700 0.120 0.000 2.572 122 S HA 0.615 5.108 4.470 0.039 0.000 0.279 122 S C 0.687 175.352 174.600 0.108 0.000 1.341 122 S CA 0.093 58.370 58.200 0.128 0.000 1.043 122 S CB 1.238 64.472 63.200 0.057 0.000 0.887 122 S HN 1.899 nan 8.310 nan 0.000 0.516 123 A N 2.533 125.392 122.820 0.066 0.000 2.462 123 A HA 0.316 4.659 4.320 0.039 0.000 0.243 123 A C 0.428 177.873 177.584 -0.231 0.000 1.076 123 A CA -0.549 51.336 52.037 -0.254 0.000 0.773 123 A CB -0.072 18.832 19.000 -0.160 0.000 1.010 123 A HN 0.836 nan 8.150 nan 0.000 0.493 124 K N 1.998 122.209 120.400 -0.314 0.000 2.298 124 K HA 0.347 4.690 4.320 0.039 0.000 0.280 124 K C -0.160 176.117 176.600 -0.538 0.000 1.032 124 K CA 0.064 56.158 56.287 -0.322 0.000 0.958 124 K CB 0.747 33.094 32.500 -0.255 0.000 0.978 124 K HN 0.691 nan 8.250 nan 0.000 0.472 125 R N 2.456 122.539 120.500 -0.694 0.000 2.803 125 R HA 0.331 4.695 4.340 0.039 0.000 0.276 125 R C 0.610 176.333 176.300 -0.963 0.000 0.978 125 R CA -0.749 54.628 56.100 -1.205 0.000 0.939 125 R CB 1.287 30.925 30.300 -1.103 0.000 1.179 125 R HN 0.556 nan 8.270 nan 0.000 0.472 126 M N 0.210 119.278 119.600 -0.886 0.000 2.509 126 M HA 0.074 4.578 4.480 0.039 0.000 0.250 126 M C -0.437 175.798 176.300 -0.108 0.000 1.132 126 M CA 0.494 55.617 55.300 -0.296 0.000 1.080 126 M CB -0.128 32.453 32.600 -0.032 0.000 1.408 126 M HN 0.734 nan 8.290 nan 0.000 0.484 127 H N 0.600 119.638 119.070 -0.054 0.000 2.626 127 H HA -0.128 4.450 4.556 0.038 0.000 0.317 127 H C -0.755 174.598 175.328 0.042 0.000 1.140 127 H CA -0.236 55.803 56.048 -0.015 0.000 1.134 127 H CB -2.154 27.562 29.762 -0.077 0.000 1.486 127 H HN 0.254 nan 8.280 nan 0.000 0.417 128 L N -1.578 119.749 121.223 0.175 0.000 2.464 128 L HA 0.354 4.718 4.340 0.039 0.000 0.264 128 L C -1.774 175.173 176.870 0.129 0.000 1.199 128 L CA -2.062 52.861 54.840 0.138 0.000 0.818 128 L CB -0.264 41.873 42.059 0.131 0.000 1.102 128 L HN -0.143 nan 8.230 nan 0.000 0.473 129 P HA 0.055 nan 4.420 nan 0.000 0.261 129 P C 0.939 178.314 177.300 0.125 0.000 1.165 129 P CA 1.537 64.691 63.100 0.090 0.000 0.759 129 P CB 0.503 32.245 31.700 0.070 0.000 0.772 130 G N 2.420 111.296 108.800 0.126 0.000 2.176 130 G HA2 -0.321 3.663 3.960 0.039 0.000 0.253 130 G HA3 -0.321 3.663 3.960 0.039 0.000 0.253 130 G C 1.054 176.095 174.900 0.235 0.000 0.979 130 G CA 0.447 45.660 45.100 0.188 0.000 0.641 130 G HN 0.567 nan 8.290 nan 0.000 0.530 131 E N 0.735 121.057 120.200 0.204 0.000 2.112 131 E HA -0.040 4.334 4.350 0.039 0.000 0.190 131 E C 2.247 178.977 176.600 0.217 0.000 0.979 131 E CA 1.175 57.726 56.400 0.252 0.000 0.814 131 E CB -0.181 29.672 29.700 0.255 0.000 0.762 131 E HN 0.741 nan 8.360 nan 0.000 0.460 132 E N -0.385 119.888 120.200 0.123 0.000 2.331 132 E HA -0.186 4.188 4.350 0.039 0.000 0.199 132 E C 1.728 178.356 176.600 0.045 0.000 1.008 132 E CA 1.590 58.032 56.400 0.070 0.000 0.843 132 E CB -0.100 29.605 29.700 0.010 0.000 0.761 132 E HN 0.067 nan 8.360 nan 0.000 0.507 133 T N -1.571 112.968 114.554 -0.024 0.000 3.023 133 T HA 0.094 4.468 4.350 0.039 0.000 0.249 133 T C 0.337 174.853 174.700 -0.307 0.000 1.050 133 T CA 0.071 62.041 62.100 -0.218 0.000 1.088 133 T CB -0.006 68.632 68.868 -0.385 0.000 0.946 133 T HN 0.363 nan 8.240 nan 0.000 0.480 134 Y N 0.000 120.381 120.300 0.134 0.000 2.555 134 Y HA 0.356 4.929 4.550 0.039 0.000 0.259 134 Y C 0.451 176.441 175.900 0.151 0.000 1.179 134 Y CA -1.326 56.839 58.100 0.109 0.000 1.230 134 Y CB 0.379 38.885 38.460 0.076 0.000 1.146 134 Y HN 0.315 nan 8.280 nan 0.000 0.526 135 W N 3.312 124.681 121.300 0.114 0.000 2.303 135 W HA 0.054 4.736 4.660 0.037 0.000 0.318 135 W C -0.060 176.494 176.519 0.058 0.000 1.362 135 W CA 0.131 57.526 57.345 0.083 0.000 1.234 135 W CB 0.752 30.261 29.460 0.081 0.000 1.248 135 W HN 0.356 nan 8.180 nan 0.000 0.546 136 Q N 2.734 122.076 119.800 -0.764 0.000 2.406 136 Q HA -0.259 4.104 4.340 0.039 0.000 0.236 136 Q C -0.167 175.702 176.000 -0.219 0.000 0.799 136 Q CA 1.548 57.017 55.803 -0.557 0.000 1.286 136 Q CB -1.494 26.942 28.738 -0.503 0.000 1.615 136 Q HN 0.712 nan 8.270 nan 0.000 0.621 137 K N -0.938 119.410 120.400 -0.086 0.000 2.934 137 K HA 0.417 4.760 4.320 0.039 0.000 0.210 137 K C 0.878 177.519 176.600 0.069 0.000 1.122 137 K CA 0.457 56.751 56.287 0.012 0.000 1.033 137 K CB 1.120 33.684 32.500 0.107 0.000 0.779 137 K HN 0.297 nan 8.250 nan 0.000 0.459 138 G N 0.519 109.332 108.800 0.021 0.000 2.901 138 G HA2 -0.108 3.876 3.960 0.039 0.000 0.194 138 G HA3 -0.108 3.876 3.960 0.039 0.000 0.194 138 G C -0.096 174.836 174.900 0.054 0.000 1.020 138 G CA -0.687 44.484 45.100 0.118 0.000 0.787 138 G HN 0.158 nan 8.290 nan 0.000 0.477 139 I N 1.602 122.130 120.570 -0.069 0.000 2.493 139 I HA 0.729 4.923 4.170 0.039 0.000 0.298 139 I C 0.120 175.945 176.117 -0.486 0.000 0.998 139 I CA -0.795 60.396 61.300 -0.181 0.000 1.137 139 I CB 2.013 40.081 38.000 0.114 0.000 1.310 139 I HN 0.192 nan 8.210 nan 0.000 0.445 140 S N 3.417 118.772 115.700 -0.575 0.000 2.615 140 S HA 0.785 5.278 4.470 0.039 0.000 0.269 140 S C -0.846 173.665 174.600 -0.149 0.000 1.161 140 S CA -0.092 57.746 58.200 -0.603 0.000 0.817 140 S CB 1.932 64.645 63.200 -0.813 0.000 1.131 140 S HN 0.698 nan 8.310 nan 0.000 0.467 141 A N 0.840 123.738 122.820 0.130 0.000 2.643 141 A HA 0.588 4.932 4.320 0.039 0.000 0.295 141 A C -0.078 177.678 177.584 0.286 0.000 1.065 141 A CA -0.159 52.049 52.037 0.285 0.000 0.986 141 A CB -0.682 18.523 19.000 0.342 0.000 1.212 141 A HN 1.184 nan 8.150 nan 0.000 0.516 142 C N -0.317 119.178 119.300 0.325 0.000 3.044 142 C HA 0.568 5.052 4.460 0.039 0.000 0.382 142 C C 1.384 176.623 174.990 0.415 0.000 1.071 142 C CA 0.112 59.321 59.018 0.318 0.000 1.296 142 C CB 0.053 27.931 27.740 0.231 0.000 1.730 142 C HN 0.784 nan 8.230 nan 0.000 0.513 143 A N 3.380 126.378 122.820 0.298 0.000 1.969 143 A HA 0.008 4.351 4.320 0.039 0.000 0.218 143 A C 1.769 179.486 177.584 0.221 0.000 1.169 143 A CA 2.274 54.395 52.037 0.140 0.000 0.635 143 A CB -0.287 18.698 19.000 -0.025 0.000 0.810 143 A HN 1.101 nan 8.150 nan 0.000 0.445 144 V N -0.838 119.064 119.914 -0.021 0.000 2.515 144 V HA -0.269 3.874 4.120 0.039 0.000 0.250 144 V C 2.480 178.653 176.094 0.131 0.000 1.058 144 V CA 1.661 63.900 62.300 -0.102 0.000 1.064 144 V CB -1.477 30.206 31.823 -0.234 0.000 0.675 144 V HN 0.699 nan 8.190 nan 0.000 0.461 145 C N 1.754 121.146 119.300 0.154 0.000 2.610 145 C HA -0.052 4.431 4.460 0.039 0.000 0.285 145 C C 2.028 177.123 174.990 0.174 0.000 1.267 145 C CA 1.249 60.362 59.018 0.158 0.000 1.716 145 C CB -0.874 26.959 27.740 0.155 0.000 2.117 145 C HN 0.832 nan 8.230 nan 0.000 0.481 146 D N -0.376 120.168 120.400 0.239 0.000 2.535 146 D HA 0.166 4.830 4.640 0.039 0.000 0.229 146 D C 1.444 177.980 176.300 0.392 0.000 1.238 146 D CA 0.554 54.705 54.000 0.251 0.000 0.824 146 D CB -0.890 40.028 40.800 0.197 0.000 1.045 146 D HN 0.369 nan 8.370 nan 0.000 0.500 147 G N 0.710 109.690 108.800 0.300 0.000 2.450 147 G HA2 -0.159 3.824 3.960 0.039 0.000 0.220 147 G HA3 -0.159 3.824 3.960 0.039 0.000 0.220 147 G C 1.504 176.165 174.900 -0.398 0.000 1.130 147 G CA 0.794 45.949 45.100 0.091 0.000 0.760 147 G HN 0.456 nan 8.290 nan 0.000 0.557 148 A N 0.278 122.734 122.820 -0.606 0.000 2.067 148 A HA 0.362 4.705 4.320 0.039 0.000 0.217 148 A C 1.574 178.975 177.584 -0.305 0.000 1.156 148 A CA 0.784 52.284 52.037 -0.894 0.000 0.683 148 A CB -0.634 18.091 19.000 -0.458 0.000 0.808 148 A HN 0.858 nan 8.150 nan 0.000 0.455 149 V N -3.199 116.654 119.914 -0.101 0.000 2.872 149 V HA 0.127 4.271 4.120 0.039 0.000 0.307 149 V C -1.407 174.601 176.094 -0.143 0.000 1.072 149 V CA -0.827 61.408 62.300 -0.109 0.000 1.148 149 V CB 0.152 31.892 31.823 -0.137 0.000 0.954 149 V HN 0.175 nan 8.190 nan 0.000 0.490 150 P HA -0.146 nan 4.420 nan 0.000 0.217 150 P C 1.454 178.674 177.300 -0.132 0.000 1.148 150 P CA 1.948 64.990 63.100 -0.097 0.000 0.828 150 P CB -0.191 31.461 31.700 -0.080 0.000 0.783 151 I N -6.832 113.568 120.570 -0.284 0.000 2.916 151 I HA -0.080 4.114 4.170 0.039 0.000 0.267 151 I C 1.044 177.014 176.117 -0.245 0.000 1.263 151 I CA 1.489 62.593 61.300 -0.327 0.000 1.471 151 I CB -0.806 36.911 38.000 -0.472 0.000 1.089 151 I HN -0.217 nan 8.210 nan 0.000 0.468 152 F N 0.712 120.673 119.950 0.017 0.000 2.704 152 F HA 0.363 4.913 4.527 0.038 0.000 0.304 152 F C 1.072 176.899 175.800 0.044 0.000 1.094 152 F CA -0.717 57.312 58.000 0.048 0.000 1.275 152 F CB -0.323 38.726 39.000 0.082 0.000 1.073 152 F HN -0.144 nan 8.300 nan 0.000 0.586 153 R N 1.858 122.458 120.500 0.167 0.000 2.484 153 R HA -0.009 4.354 4.340 0.039 0.000 0.293 153 R C 0.474 176.834 176.300 0.101 0.000 1.023 153 R CA 0.011 56.188 56.100 0.128 0.000 1.037 153 R CB -0.742 29.603 30.300 0.075 0.000 0.951 153 R HN 0.138 nan 8.270 nan 0.000 0.418 154 N N 1.304 120.058 118.700 0.090 0.000 2.721 154 N HA -0.201 4.563 4.740 0.039 0.000 0.249 154 N C -1.006 174.541 175.510 0.062 0.000 1.072 154 N CA 1.192 54.275 53.050 0.056 0.000 0.710 154 N CB -0.220 38.289 38.487 0.037 0.000 0.993 154 N HN 0.427 nan 8.380 nan 0.000 0.547 155 K N -0.333 120.123 120.400 0.092 0.000 2.328 155 K HA 0.558 4.901 4.320 0.039 0.000 0.246 155 K C -2.519 174.139 176.600 0.097 0.000 0.955 155 K CA -1.816 54.534 56.287 0.104 0.000 0.817 155 K CB 1.279 33.868 32.500 0.148 0.000 1.208 155 K HN -0.140 nan 8.250 nan 0.000 0.432 156 P HA 0.247 nan 4.420 nan 0.000 0.271 156 P C -0.649 176.751 177.300 0.167 0.000 1.216 156 P CA -0.020 63.166 63.100 0.144 0.000 0.771 156 P CB 0.497 32.358 31.700 0.270 0.000 0.864 157 L N 1.564 122.869 121.223 0.136 0.000 2.350 157 L HA 0.858 5.221 4.340 0.039 0.000 0.260 157 L C -0.193 176.787 176.870 0.182 0.000 1.015 157 L CA -1.192 53.718 54.840 0.116 0.000 0.821 157 L CB 2.244 44.294 42.059 -0.015 0.000 1.370 157 L HN 0.254 nan 8.230 nan 0.000 0.416 158 A N 1.307 124.215 122.820 0.148 0.000 2.355 158 A HA 0.814 5.158 4.320 0.039 0.000 0.317 158 A C -1.090 176.551 177.584 0.095 0.000 1.094 158 A CA -0.516 51.603 52.037 0.136 0.000 0.764 158 A CB 1.757 20.803 19.000 0.078 0.000 1.230 158 A HN 0.354 nan 8.150 nan 0.000 0.448 159 V N 3.968 123.926 119.914 0.072 0.000 2.378 159 V HA 0.334 4.477 4.120 0.039 0.000 0.288 159 V C -0.251 175.872 176.094 0.049 0.000 1.016 159 V CA -0.173 62.168 62.300 0.069 0.000 0.840 159 V CB 1.191 33.039 31.823 0.042 0.000 0.994 159 V HN 0.779 nan 8.190 nan 0.000 0.431 160 I N 4.447 125.048 120.570 0.052 0.000 2.395 160 I HA 0.764 4.958 4.170 0.039 0.000 0.289 160 I C 0.802 176.981 176.117 0.103 0.000 1.023 160 I CA 0.512 61.857 61.300 0.075 0.000 1.350 160 I CB 1.389 39.453 38.000 0.107 0.000 1.409 160 I HN 0.858 nan 8.210 nan 0.000 0.507 161 G N 3.373 112.212 108.800 0.065 0.000 2.317 161 G HA2 0.236 4.220 3.960 0.039 0.000 0.445 161 G HA3 0.236 4.220 3.960 0.039 0.000 0.445 161 G C -0.073 174.841 174.900 0.024 0.000 1.486 161 G CA -0.324 44.809 45.100 0.055 0.000 0.991 161 G HN 0.806 nan 8.290 nan 0.000 0.660 162 G N -0.755 108.055 108.800 0.018 0.000 3.079 162 G HA2 0.602 4.586 3.960 0.039 0.000 0.233 162 G HA3 0.602 4.586 3.960 0.039 0.000 0.233 162 G C 0.933 175.845 174.900 0.020 0.000 1.062 162 G CA 1.245 46.347 45.100 0.003 0.000 0.809 162 G HN 1.350 nan 8.290 nan 0.000 0.535 163 G N 0.880 109.700 108.800 0.033 0.000 2.494 163 G HA2 0.354 4.338 3.960 0.039 0.000 0.270 163 G HA3 0.354 4.338 3.960 0.039 0.000 0.270 163 G C 0.688 175.613 174.900 0.041 0.000 1.423 163 G CA 0.465 45.590 45.100 0.043 0.000 1.055 163 G HN 0.086 nan 8.290 nan 0.000 0.536 164 D N -1.134 119.290 120.400 0.040 0.000 2.323 164 D HA -0.067 4.596 4.640 0.039 0.000 0.209 164 D C 2.154 178.473 176.300 0.031 0.000 0.973 164 D CA 0.978 54.997 54.000 0.031 0.000 0.874 164 D CB -0.323 40.491 40.800 0.024 0.000 0.930 164 D HN 0.254 nan 8.370 nan 0.000 0.521 165 S N 0.529 116.255 115.700 0.044 0.000 2.370 165 S HA -0.177 4.316 4.470 0.039 0.000 0.226 165 S C 2.097 176.732 174.600 0.058 0.000 1.033 165 S CA 1.583 59.818 58.200 0.059 0.000 1.011 165 S CB -0.443 62.816 63.200 0.098 0.000 0.852 165 S HN 0.362 nan 8.310 nan 0.000 0.457 166 A N 0.258 123.110 122.820 0.053 0.000 1.902 166 A HA -0.093 4.250 4.320 0.039 0.000 0.217 166 A C 2.538 180.135 177.584 0.022 0.000 1.181 166 A CA 1.647 53.710 52.037 0.042 0.000 0.623 166 A CB -1.413 17.607 19.000 0.033 0.000 0.818 166 A HN 0.743 nan 8.150 nan 0.000 0.443 167 C N -0.586 118.725 119.300 0.019 0.000 2.429 167 C HA -0.084 4.399 4.460 0.039 0.000 0.277 167 C C 2.632 177.629 174.990 0.012 0.000 1.262 167 C CA 1.124 60.148 59.018 0.010 0.000 1.733 167 C CB -1.305 26.443 27.740 0.014 0.000 2.010 167 C HN 0.674 nan 8.230 nan 0.000 0.483 168 E N 0.555 120.767 120.200 0.019 0.000 2.072 168 E HA -0.157 4.217 4.350 0.039 0.000 0.191 168 E C 2.221 178.847 176.600 0.042 0.000 0.985 168 E CA 0.819 57.234 56.400 0.025 0.000 0.801 168 E CB -0.167 29.537 29.700 0.008 0.000 0.750 168 E HN 0.611 nan 8.360 nan 0.000 0.452 169 E N 0.717 120.935 120.200 0.031 0.000 2.047 169 E HA -0.158 4.216 4.350 0.039 0.000 0.191 169 E C 2.134 178.732 176.600 -0.003 0.000 0.987 169 E CA 0.975 57.390 56.400 0.025 0.000 0.799 169 E CB -0.252 29.468 29.700 0.033 0.000 0.752 169 E HN 0.211 nan 8.360 nan 0.000 0.449 170 A N 1.726 124.534 122.820 -0.020 0.000 1.908 170 A HA -0.236 4.108 4.320 0.039 0.000 0.218 170 A C 2.177 179.730 177.584 -0.050 0.000 1.181 170 A CA 1.415 53.420 52.037 -0.054 0.000 0.627 170 A CB -0.415 18.556 19.000 -0.048 0.000 0.818 170 A HN 0.115 nan 8.150 nan 0.000 0.445 171 Q N -1.335 118.457 119.800 -0.012 0.000 2.014 171 Q HA -0.202 4.162 4.340 0.039 0.000 0.207 171 Q C 1.952 177.944 176.000 -0.014 0.000 0.993 171 Q CA 1.803 57.599 55.803 -0.012 0.000 0.850 171 Q CB -0.675 28.076 28.738 0.022 0.000 0.916 171 Q HN 0.692 nan 8.270 nan 0.000 0.417 172 F N 0.974 120.858 119.950 -0.111 0.000 2.095 172 F HA -0.190 4.362 4.527 0.042 0.000 0.298 172 F C 2.208 177.902 175.800 -0.176 0.000 1.104 172 F CA 1.173 59.099 58.000 -0.123 0.000 1.232 172 F CB -0.311 38.654 39.000 -0.058 0.000 0.987 172 F HN 0.016 nan 8.300 nan 0.000 0.475 173 L N -0.871 120.330 121.223 -0.037 0.000 2.265 173 L HA -0.230 4.134 4.340 0.039 0.000 0.215 173 L C 2.228 178.986 176.870 -0.187 0.000 1.117 173 L CA 1.358 56.117 54.840 -0.135 0.000 0.782 173 L CB -1.006 40.880 42.059 -0.289 0.000 0.914 173 L HN 0.130 nan 8.230 nan 0.000 0.441 174 T N -0.399 114.031 114.554 -0.205 0.000 2.849 174 T HA -0.187 4.187 4.350 0.039 0.000 0.270 174 T C 1.859 176.386 174.700 -0.288 0.000 1.066 174 T CA 1.171 63.147 62.100 -0.207 0.000 1.130 174 T CB -0.046 68.722 68.868 -0.166 0.000 0.864 174 T HN 0.332 nan 8.240 nan 0.000 0.481 175 K N -0.420 119.681 120.400 -0.498 0.000 2.209 175 K HA -0.087 4.256 4.320 0.039 0.000 0.204 175 K C 1.462 177.676 176.600 -0.643 0.000 1.048 175 K CA 1.332 57.187 56.287 -0.721 0.000 0.940 175 K CB -0.027 31.715 32.500 -1.263 0.000 0.729 175 K HN 0.473 nan 8.250 nan 0.000 0.451 176 Y N -0.624 119.572 120.300 -0.173 0.000 2.594 176 Y HA 0.231 4.805 4.550 0.039 0.000 0.283 176 Y C 1.540 177.408 175.900 -0.053 0.000 1.140 176 Y CA -0.270 57.773 58.100 -0.095 0.000 1.261 176 Y CB -0.597 37.826 38.460 -0.062 0.000 1.358 176 Y HN -0.094 nan 8.280 nan 0.000 0.513 177 G N 0.104 108.949 108.800 0.075 0.000 2.599 177 G HA2 0.292 4.275 3.960 0.039 0.000 0.264 177 G HA3 0.292 4.275 3.960 0.039 0.000 0.264 177 G C 1.082 175.975 174.900 -0.012 0.000 1.200 177 G CA 0.266 45.390 45.100 0.040 0.000 0.896 177 G HN 0.282 nan 8.290 nan 0.000 0.536 178 S N -0.838 114.859 115.700 -0.005 0.000 2.414 178 S HA 0.053 4.547 4.470 0.039 0.000 0.227 178 S C 0.852 175.400 174.600 -0.086 0.000 1.022 178 S CA 1.351 59.532 58.200 -0.030 0.000 0.958 178 S CB -0.256 62.942 63.200 -0.004 0.000 0.797 178 S HN 0.928 nan 8.310 nan 0.000 0.493 179 K N -0.971 119.353 120.400 -0.128 0.000 2.607 179 K HA 0.617 4.961 4.320 0.039 0.000 0.287 179 K C -2.136 174.278 176.600 -0.309 0.000 0.996 179 K CA -1.076 55.062 56.287 -0.249 0.000 0.876 179 K CB 1.657 33.949 32.500 -0.347 0.000 1.496 179 K HN -0.058 nan 8.250 nan 0.000 0.415 180 V N 2.213 121.906 119.914 -0.368 0.000 2.443 180 V HA 0.453 4.596 4.120 0.039 0.000 0.293 180 V C -1.236 174.650 176.094 -0.347 0.000 1.021 180 V CA -0.656 61.477 62.300 -0.278 0.000 0.848 180 V CB 0.757 32.478 31.823 -0.170 0.000 0.998 180 V HN 0.610 nan 8.190 nan 0.000 0.424 181 F N 4.506 124.426 119.950 -0.050 0.000 2.411 181 F HA 0.546 5.096 4.527 0.039 0.000 0.350 181 F C 0.588 176.349 175.800 -0.064 0.000 1.114 181 F CA -0.458 57.510 58.000 -0.055 0.000 1.135 181 F CB 1.203 40.177 39.000 -0.043 0.000 1.120 181 F HN 0.258 nan 8.300 nan 0.000 0.495 182 M N 5.168 124.812 119.600 0.074 0.000 2.069 182 M HA 0.259 4.762 4.480 0.039 0.000 0.349 182 M C -1.221 175.065 176.300 -0.024 0.000 1.194 182 M CA -0.838 54.460 55.300 -0.003 0.000 1.081 182 M CB 0.785 33.339 32.600 -0.077 0.000 1.500 182 M HN 0.257 nan 8.290 nan 0.000 0.438 183 L N 5.227 126.451 121.223 0.001 0.000 2.282 183 L HA 0.349 4.713 4.340 0.039 0.000 0.287 183 L C -0.214 176.643 176.870 -0.022 0.000 1.075 183 L CA -0.165 54.668 54.840 -0.012 0.000 0.839 183 L CB 0.399 42.458 42.059 -0.000 0.000 1.219 183 L HN 0.361 nan 8.230 nan 0.000 0.434 184 V N 4.677 124.561 119.914 -0.051 0.000 2.435 184 V HA 0.366 4.509 4.120 0.039 0.000 0.290 184 V C 1.337 177.441 176.094 0.018 0.000 1.030 184 V CA -0.721 61.560 62.300 -0.031 0.000 0.881 184 V CB 1.724 33.496 31.823 -0.084 0.000 0.983 184 V HN 0.783 nan 8.190 nan 0.000 0.445 185 R N 4.631 125.140 120.500 0.016 0.000 2.073 185 R HA 0.041 4.405 4.340 0.039 0.000 0.229 185 R C 1.015 177.332 176.300 0.029 0.000 1.120 185 R CA 0.951 57.065 56.100 0.023 0.000 0.967 185 R CB 0.112 30.421 30.300 0.015 0.000 0.862 185 R HN 0.608 nan 8.270 nan 0.000 0.436 186 K N 1.118 121.514 120.400 -0.008 0.000 2.233 186 K HA -0.018 4.326 4.320 0.039 0.000 0.239 186 K C 0.408 177.046 176.600 0.064 0.000 1.064 186 K CA 0.321 56.583 56.287 -0.042 0.000 0.884 186 K CB 0.319 32.637 32.500 -0.303 0.000 1.166 186 K HN 0.275 nan 8.250 nan 0.000 0.512 187 D N -0.771 119.674 120.400 0.076 0.000 2.349 187 D HA -0.055 4.609 4.640 0.039 0.000 0.214 187 D C 0.264 176.531 176.300 -0.056 0.000 1.063 187 D CA 0.376 54.414 54.000 0.064 0.000 0.847 187 D CB -0.002 40.822 40.800 0.041 0.000 0.933 187 D HN 0.560 nan 8.370 nan 0.000 0.513 188 H N -1.357 117.741 119.070 0.045 0.000 2.961 188 H HA 0.433 5.012 4.556 0.039 0.000 0.371 188 H C -0.736 174.730 175.328 0.231 0.000 1.190 188 H CA -1.075 55.009 56.048 0.059 0.000 1.138 188 H CB 0.731 30.489 29.762 -0.006 0.000 1.816 188 H HN -0.170 nan 8.280 nan 0.000 0.551 189 L N 1.505 122.913 121.223 0.309 0.000 2.436 189 L HA 0.283 4.647 4.340 0.039 0.000 0.265 189 L C 1.679 178.650 176.870 0.169 0.000 1.168 189 L CA -0.344 54.599 54.840 0.171 0.000 0.815 189 L CB 0.934 43.097 42.059 0.173 0.000 1.109 189 L HN 0.614 nan 8.230 nan 0.000 0.462 190 R N 1.617 122.174 120.500 0.095 0.000 2.515 190 R HA 0.284 4.647 4.340 0.039 0.000 0.294 190 R C -0.089 176.264 176.300 0.088 0.000 1.021 190 R CA -0.217 55.952 56.100 0.114 0.000 1.081 190 R CB 0.255 30.596 30.300 0.069 0.000 1.263 190 R HN 0.744 nan 8.270 nan 0.000 0.557 191 A N 0.515 123.386 122.820 0.085 0.000 2.252 191 A HA 0.385 4.728 4.320 0.039 0.000 0.305 191 A C 0.173 177.791 177.584 0.056 0.000 1.097 191 A CA -0.404 51.670 52.037 0.061 0.000 0.849 191 A CB 0.834 19.867 19.000 0.054 0.000 1.142 191 A HN 0.423 nan 8.150 nan 0.000 0.499 192 S N -0.112 115.612 115.700 0.040 0.000 2.584 192 S HA 0.140 4.634 4.470 0.039 0.000 0.270 192 S C 1.052 175.672 174.600 0.033 0.000 1.346 192 S CA 0.415 58.634 58.200 0.032 0.000 1.018 192 S CB 0.306 63.518 63.200 0.021 0.000 0.899 192 S HN 0.709 nan 8.310 nan 0.000 0.542 193 T N 2.721 117.292 114.554 0.028 0.000 2.720 193 T HA -0.140 4.234 4.350 0.039 0.000 0.268 193 T C 1.735 176.450 174.700 0.025 0.000 1.037 193 T CA 2.047 64.164 62.100 0.028 0.000 1.144 193 T CB -0.793 68.088 68.868 0.020 0.000 0.864 193 T HN 0.699 nan 8.240 nan 0.000 0.444 194 I N 0.750 121.331 120.570 0.018 0.000 2.179 194 I HA -0.162 4.031 4.170 0.039 0.000 0.242 194 I C 2.665 178.792 176.117 0.015 0.000 1.088 194 I CA 1.179 62.487 61.300 0.014 0.000 1.357 194 I CB -0.706 37.299 38.000 0.009 0.000 1.051 194 I HN 0.109 nan 8.210 nan 0.000 0.409 195 M N 0.854 120.465 119.600 0.018 0.000 2.108 195 M HA -0.251 4.252 4.480 0.039 0.000 0.261 195 M C 2.504 178.818 176.300 0.023 0.000 1.066 195 M CA 2.127 57.438 55.300 0.018 0.000 1.107 195 M CB -1.019 31.594 32.600 0.021 0.000 1.356 195 M HN 0.523 nan 8.290 nan 0.000 0.406 196 Q N 1.174 120.995 119.800 0.034 0.000 2.302 196 Q HA -0.094 4.269 4.340 0.039 0.000 0.202 196 Q C 1.711 177.737 176.000 0.043 0.000 0.936 196 Q CA 1.050 56.881 55.803 0.047 0.000 0.886 196 Q CB -0.253 28.529 28.738 0.073 0.000 0.986 196 Q HN 0.606 nan 8.270 nan 0.000 0.487 197 K N 0.104 120.524 120.400 0.033 0.000 2.365 197 K HA -0.014 4.330 4.320 0.039 0.000 0.197 197 K C 2.059 178.668 176.600 0.015 0.000 1.042 197 K CA 0.367 56.670 56.287 0.026 0.000 0.987 197 K CB 0.007 32.520 32.500 0.022 0.000 0.779 197 K HN 0.113 nan 8.250 nan 0.000 0.484 198 R N 0.924 121.430 120.500 0.010 0.000 2.073 198 R HA 0.001 4.365 4.340 0.039 0.000 0.229 198 R C 2.270 178.566 176.300 -0.007 0.000 1.120 198 R CA 1.193 57.293 56.100 0.000 0.000 0.967 198 R CB -0.265 30.034 30.300 -0.001 0.000 0.862 198 R HN 0.305 nan 8.270 nan 0.000 0.436 199 A N 1.054 123.872 122.820 -0.003 0.000 1.902 199 A HA -0.195 4.149 4.320 0.039 0.000 0.217 199 A C 1.894 179.470 177.584 -0.014 0.000 1.181 199 A CA 1.639 53.667 52.037 -0.014 0.000 0.623 199 A CB -0.428 18.565 19.000 -0.011 0.000 0.818 199 A HN 0.465 nan 8.150 nan 0.000 0.443 200 E N -0.679 119.525 120.200 0.007 0.000 2.077 200 E HA -0.191 4.183 4.350 0.039 0.000 0.193 200 E C 2.106 178.706 176.600 0.001 0.000 0.989 200 E CA 1.428 57.838 56.400 0.015 0.000 0.800 200 E CB -0.091 29.633 29.700 0.039 0.000 0.746 200 E HN 0.667 nan 8.360 nan 0.000 0.452 201 K N 1.070 121.469 120.400 -0.003 0.000 2.103 201 K HA -0.101 4.242 4.320 0.039 0.000 0.204 201 K C 0.819 177.405 176.600 -0.023 0.000 1.052 201 K CA 0.382 56.664 56.287 -0.010 0.000 0.945 201 K CB 0.072 32.568 32.500 -0.008 0.000 0.722 201 K HN -0.053 nan 8.250 nan 0.000 0.443 202 N N 2.223 120.905 118.700 -0.031 0.000 2.440 202 N HA -0.100 4.663 4.740 0.039 0.000 0.265 202 N C 0.104 175.580 175.510 -0.056 0.000 1.239 202 N CA 0.333 53.354 53.050 -0.047 0.000 0.909 202 N CB 1.110 39.564 38.487 -0.055 0.000 1.066 202 N HN 0.365 nan 8.380 nan 0.000 0.474 203 E N 2.697 122.862 120.200 -0.058 0.000 2.478 203 E HA 0.020 4.393 4.350 0.039 0.000 0.194 203 E C 0.588 177.136 176.600 -0.086 0.000 1.045 203 E CA 0.465 56.828 56.400 -0.061 0.000 0.868 203 E CB 0.127 29.799 29.700 -0.047 0.000 0.885 203 E HN 0.481 nan 8.360 nan 0.000 0.505 204 K N 0.574 120.912 120.400 -0.102 0.000 2.418 204 K HA 0.184 4.528 4.320 0.039 0.000 0.195 204 K C 0.237 176.730 176.600 -0.178 0.000 1.035 204 K CA 0.189 56.394 56.287 -0.136 0.000 1.003 204 K CB 0.306 32.727 32.500 -0.132 0.000 0.793 204 K HN 0.237 nan 8.250 nan 0.000 0.494 205 I N 1.589 122.072 120.570 -0.146 0.000 2.331 205 I HA 0.099 4.292 4.170 0.039 0.000 0.292 205 I C -0.121 175.908 176.117 -0.146 0.000 0.998 205 I CA -0.375 60.831 61.300 -0.157 0.000 1.267 205 I CB 1.260 39.196 38.000 -0.107 0.000 1.386 205 I HN -0.007 nan 8.210 nan 0.000 0.476 206 E N 7.246 127.333 120.200 -0.188 0.000 2.145 206 E HA 0.282 4.656 4.350 0.039 0.000 0.262 206 E C -1.087 175.485 176.600 -0.048 0.000 0.883 206 E CA -0.978 55.362 56.400 -0.099 0.000 0.748 206 E CB 1.694 31.345 29.700 -0.083 0.000 1.140 206 E HN 0.547 nan 8.360 nan 0.000 0.417 207 I N 4.881 125.405 120.570 -0.077 0.000 2.379 207 I HA 0.155 4.349 4.170 0.039 0.000 0.290 207 I C -1.446 174.539 176.117 -0.221 0.000 1.063 207 I CA -0.280 60.902 61.300 -0.195 0.000 1.351 207 I CB 0.378 38.184 38.000 -0.323 0.000 1.410 207 I HN 0.467 nan 8.210 nan 0.000 0.505 208 L N 9.866 130.988 121.223 -0.168 0.000 2.314 208 L HA 0.396 4.760 4.340 0.039 0.000 0.275 208 L C -0.490 176.307 176.870 -0.122 0.000 1.068 208 L CA -0.202 54.594 54.840 -0.074 0.000 0.894 208 L CB -0.639 41.428 42.059 0.012 0.000 1.275 208 L HN 0.498 nan 8.230 nan 0.000 0.432 209 Y N 2.039 122.360 120.300 0.036 0.000 2.335 209 Y HA -0.016 4.557 4.550 0.039 0.000 0.348 209 Y C 1.457 177.367 175.900 0.018 0.000 1.280 209 Y CA 0.031 58.145 58.100 0.023 0.000 1.504 209 Y CB 0.114 38.591 38.460 0.028 0.000 1.366 209 Y HN 0.609 nan 8.280 nan 0.000 0.621 210 N N -0.770 118.056 118.700 0.211 0.000 2.708 210 N HA -0.198 4.566 4.740 0.039 0.000 0.251 210 N C -1.391 174.161 175.510 0.069 0.000 1.017 210 N CA 1.236 54.353 53.050 0.112 0.000 0.742 210 N CB -0.937 37.609 38.487 0.097 0.000 0.943 210 N HN 0.470 nan 8.380 nan 0.000 0.539 211 T N -0.744 113.840 114.554 0.051 0.000 2.886 211 T HA 0.666 5.039 4.350 0.039 0.000 0.292 211 T C -0.087 174.624 174.700 0.018 0.000 1.012 211 T CA -0.708 61.407 62.100 0.024 0.000 0.982 211 T CB 2.126 70.999 68.868 0.008 0.000 1.018 211 T HN 0.147 nan 8.240 nan 0.000 0.451 212 V N -0.267 119.656 119.914 0.015 0.000 2.914 212 V HA 1.033 5.176 4.120 0.039 0.000 0.314 212 V C -0.048 176.053 176.094 0.013 0.000 1.084 212 V CA -1.440 60.872 62.300 0.020 0.000 0.963 212 V CB 1.373 33.211 31.823 0.025 0.000 1.025 212 V HN 1.088 nan 8.190 nan 0.000 0.432 213 A N 1.912 124.746 122.820 0.022 0.000 2.286 213 A HA 0.841 5.185 4.320 0.039 0.000 0.286 213 A C 0.143 177.744 177.584 0.028 0.000 1.097 213 A CA -0.307 51.739 52.037 0.015 0.000 0.821 213 A CB 1.128 20.138 19.000 0.017 0.000 1.076 213 A HN 1.041 nan 8.150 nan 0.000 0.490 214 L N -0.626 120.611 121.223 0.023 0.000 2.953 214 L HA 0.408 4.772 4.340 0.039 0.000 0.258 214 L C 0.429 177.323 176.870 0.041 0.000 1.100 214 L CA 0.951 55.809 54.840 0.030 0.000 0.971 214 L CB 0.240 42.310 42.059 0.018 0.000 1.474 214 L HN 0.880 nan 8.230 nan 0.000 0.540 215 E N -0.752 119.471 120.200 0.037 0.000 2.400 215 E HA 0.573 4.947 4.350 0.039 0.000 0.285 215 E C -1.662 174.965 176.600 0.045 0.000 1.005 215 E CA -0.402 56.030 56.400 0.053 0.000 0.816 215 E CB 1.762 31.490 29.700 0.048 0.000 1.220 215 E HN -0.037 nan 8.360 nan 0.000 0.426 216 A N 3.822 126.694 122.820 0.087 0.000 2.269 216 A HA 0.519 4.863 4.320 0.039 0.000 0.302 216 A C -0.651 176.970 177.584 0.061 0.000 1.266 216 A CA -0.345 51.733 52.037 0.069 0.000 0.894 216 A CB 0.397 19.502 19.000 0.174 0.000 1.147 216 A HN 0.423 nan 8.150 nan 0.000 0.537 217 K N 1.562 121.902 120.400 -0.099 0.000 2.207 217 K HA 0.730 5.073 4.320 0.039 0.000 0.255 217 K C 0.286 176.639 176.600 -0.411 0.000 0.941 217 K CA -0.257 55.961 56.287 -0.114 0.000 0.825 217 K CB 2.373 34.843 32.500 -0.051 0.000 1.119 217 K HN 0.873 nan 8.250 nan 0.000 0.430 218 G N 0.388 108.977 108.800 -0.352 0.000 2.650 218 G HA2 0.092 4.076 3.960 0.039 0.000 0.310 218 G HA3 0.092 4.076 3.960 0.039 0.000 0.310 218 G C -1.098 173.836 174.900 0.057 0.000 1.270 218 G CA -0.579 44.304 45.100 -0.361 0.000 0.810 218 G HN 0.633 nan 8.290 nan 0.000 0.493 219 D N -1.172 119.297 120.400 0.115 0.000 2.388 219 D HA 0.346 5.010 4.640 0.039 0.000 0.221 219 D C 1.477 177.881 176.300 0.174 0.000 1.133 219 D CA 0.813 54.889 54.000 0.126 0.000 0.831 219 D CB 0.220 41.060 40.800 0.067 0.000 0.962 219 D HN 1.741 nan 8.370 nan 0.000 0.502 220 G N 1.550 110.536 108.800 0.309 0.000 2.213 220 G HA2 -0.365 3.619 3.960 0.039 0.000 0.236 220 G HA3 -0.365 3.619 3.960 0.039 0.000 0.236 220 G C 0.984 175.942 174.900 0.097 0.000 0.991 220 G CA 0.602 45.785 45.100 0.138 0.000 0.629 220 G HN 0.604 nan 8.290 nan 0.000 0.517 221 K N -1.202 119.324 120.400 0.209 0.000 2.550 221 K HA 0.647 4.990 4.320 0.039 0.000 0.205 221 K C 0.603 177.326 176.600 0.204 0.000 1.429 221 K CA -0.212 56.158 56.287 0.138 0.000 0.997 221 K CB 0.579 33.117 32.500 0.064 0.000 1.328 221 K HN 0.341 nan 8.250 nan 0.000 0.546 222 L N 2.212 123.572 121.223 0.228 0.000 2.388 222 L HA 0.449 4.812 4.340 0.039 0.000 0.264 222 L C -1.087 175.756 176.870 -0.045 0.000 0.998 222 L CA -1.551 53.364 54.840 0.126 0.000 0.817 222 L CB 2.401 44.476 42.059 0.026 0.000 1.338 222 L HN 0.063 nan 8.230 nan 0.000 0.414 223 L N 2.881 124.004 121.223 -0.167 0.000 2.462 223 L HA 0.101 4.465 4.340 0.039 0.000 0.272 223 L C 0.592 177.336 176.870 -0.209 0.000 1.166 223 L CA 0.563 55.158 54.840 -0.409 0.000 0.880 223 L CB 0.186 42.116 42.059 -0.215 0.000 1.142 223 L HN 0.806 nan 8.230 nan 0.000 0.473 224 N N 2.850 121.409 118.700 -0.234 0.000 2.145 224 N HA 0.409 5.173 4.740 0.039 0.000 0.219 224 N C -0.612 174.844 175.510 -0.089 0.000 1.266 224 N CA 0.301 53.286 53.050 -0.109 0.000 0.902 224 N CB 0.850 39.292 38.487 -0.074 0.000 1.078 224 N HN 0.588 nan 8.380 nan 0.000 0.513 225 A N 0.044 122.788 122.820 -0.126 0.000 2.605 225 A HA 0.653 4.997 4.320 0.039 0.000 0.294 225 A C -1.991 175.529 177.584 -0.106 0.000 1.062 225 A CA -0.719 51.259 52.037 -0.098 0.000 0.682 225 A CB 0.786 19.739 19.000 -0.078 0.000 1.278 225 A HN 0.103 nan 8.150 nan 0.000 0.410 226 L N 0.866 122.032 121.223 -0.095 0.000 2.346 226 L HA 0.631 4.994 4.340 0.039 0.000 0.274 226 L C 0.352 177.180 176.870 -0.069 0.000 1.007 226 L CA -0.741 54.051 54.840 -0.079 0.000 0.818 226 L CB 2.005 44.014 42.059 -0.083 0.000 1.284 226 L HN 0.845 nan 8.230 nan 0.000 0.424 227 R N 3.597 124.072 120.500 -0.041 0.000 2.196 227 R HA 0.522 4.886 4.340 0.039 0.000 0.340 227 R C -0.774 175.508 176.300 -0.030 0.000 1.043 227 R CA -0.228 55.853 56.100 -0.031 0.000 0.883 227 R CB 0.373 30.667 30.300 -0.009 0.000 1.078 227 R HN 0.552 nan 8.270 nan 0.000 0.462 228 I N -0.445 120.099 120.570 -0.044 0.000 2.740 228 I HA 0.608 4.801 4.170 0.039 0.000 0.303 228 I C -1.120 174.981 176.117 -0.027 0.000 1.044 228 I CA -1.029 60.248 61.300 -0.040 0.000 1.064 228 I CB 2.207 40.166 38.000 -0.069 0.000 1.249 228 I HN 0.387 nan 8.210 nan 0.000 0.433 229 K N 3.039 123.431 120.400 -0.013 0.000 2.471 229 K HA 0.344 4.688 4.320 0.039 0.000 0.252 229 K C -1.181 175.421 176.600 0.003 0.000 0.938 229 K CA -0.678 55.606 56.287 -0.004 0.000 0.796 229 K CB 1.418 33.920 32.500 0.003 0.000 1.161 229 K HN 0.738 nan 8.250 nan 0.000 0.425 230 N N 2.673 121.377 118.700 0.006 0.000 2.415 230 N HA 0.005 4.769 4.740 0.039 0.000 0.246 230 N C 0.644 176.167 175.510 0.021 0.000 1.078 230 N CA 0.019 53.080 53.050 0.018 0.000 0.942 230 N CB 1.278 39.776 38.487 0.019 0.000 1.140 230 N HN 0.731 nan 8.380 nan 0.000 0.501 231 T N 1.313 115.883 114.554 0.026 0.000 2.821 231 T HA -0.154 4.220 4.350 0.039 0.000 0.267 231 T C 1.713 176.428 174.700 0.025 0.000 1.046 231 T CA 1.034 63.149 62.100 0.024 0.000 1.139 231 T CB -0.036 68.848 68.868 0.027 0.000 0.871 231 T HN 0.400 nan 8.240 nan 0.000 0.454 232 K N 1.665 122.084 120.400 0.031 0.000 2.044 232 K HA -0.074 4.270 4.320 0.039 0.000 0.210 232 K C 1.911 178.524 176.600 0.022 0.000 1.049 232 K CA 1.484 57.788 56.287 0.029 0.000 0.927 232 K CB -0.116 32.405 32.500 0.036 0.000 0.713 232 K HN 0.385 nan 8.250 nan 0.000 0.443 233 K N 0.185 120.598 120.400 0.022 0.000 2.410 233 K HA 0.098 4.441 4.320 0.039 0.000 0.200 233 K C -0.242 176.366 176.600 0.013 0.000 1.023 233 K CA -0.013 56.284 56.287 0.017 0.000 1.149 233 K CB 0.129 32.639 32.500 0.017 0.000 0.859 233 K HN 0.256 nan 8.250 nan 0.000 0.514 234 N N 2.765 121.474 118.700 0.014 0.000 2.701 234 N HA -0.233 4.531 4.740 0.039 0.000 0.257 234 N C -1.138 174.377 175.510 0.008 0.000 0.969 234 N CA 0.676 53.733 53.050 0.011 0.000 0.786 234 N CB -0.425 38.069 38.487 0.010 0.000 0.917 234 N HN 0.437 nan 8.380 nan 0.000 0.541 235 E N 0.823 121.027 120.200 0.007 0.000 2.165 235 E HA 0.225 4.599 4.350 0.039 0.000 0.266 235 E C -1.072 175.527 176.600 -0.002 0.000 0.889 235 E CA -0.512 55.890 56.400 0.003 0.000 0.756 235 E CB 1.016 30.718 29.700 0.004 0.000 1.131 235 E HN 0.275 nan 8.360 nan 0.000 0.411 236 E N 2.582 122.780 120.200 -0.004 0.000 2.197 236 E HA 0.293 4.667 4.350 0.039 0.000 0.281 236 E C -1.157 175.434 176.600 -0.016 0.000 0.995 236 E CA -0.135 56.260 56.400 -0.009 0.000 0.808 236 E CB 1.689 31.387 29.700 -0.004 0.000 1.093 236 E HN 0.344 nan 8.360 nan 0.000 0.394 237 T N 2.789 117.327 114.554 -0.027 0.000 2.868 237 T HA 0.238 4.612 4.350 0.039 0.000 0.306 237 T C -1.631 173.037 174.700 -0.054 0.000 1.224 237 T CA -0.908 61.169 62.100 -0.038 0.000 1.012 237 T CB 1.057 69.899 68.868 -0.043 0.000 1.221 237 T HN 0.290 nan 8.240 nan 0.000 0.499 238 D N 2.566 122.933 120.400 -0.056 0.000 2.280 238 D HA 0.361 5.025 4.640 0.039 0.000 0.243 238 D C -0.535 175.701 176.300 -0.106 0.000 1.129 238 D CA -0.153 53.806 54.000 -0.069 0.000 0.848 238 D CB 1.270 42.041 40.800 -0.050 0.000 1.107 238 D HN 0.298 nan 8.370 nan 0.000 0.471 239 L N 5.659 126.795 121.223 -0.144 0.000 2.264 239 L HA 0.387 4.750 4.340 0.039 0.000 0.287 239 L C -2.488 174.274 176.870 -0.179 0.000 1.039 239 L CA -1.761 52.937 54.840 -0.237 0.000 0.829 239 L CB 1.281 43.132 42.059 -0.347 0.000 1.211 239 L HN 0.074 nan 8.230 nan 0.000 0.427 240 P HA 0.191 nan 4.420 nan 0.000 0.270 240 P C -1.172 176.126 177.300 -0.004 0.000 1.242 240 P CA 0.123 63.192 63.100 -0.051 0.000 0.768 240 P CB 0.917 32.610 31.700 -0.012 0.000 0.820 241 V N 3.069 122.985 119.914 0.003 0.000 2.891 241 V HA 0.184 4.327 4.120 0.039 0.000 0.304 241 V C 0.709 176.834 176.094 0.051 0.000 1.171 241 V CA -0.238 62.098 62.300 0.060 0.000 0.943 241 V CB 2.406 34.252 31.823 0.040 0.000 1.037 241 V HN 0.514 nan 8.190 nan 0.000 0.427 242 S N 2.166 117.933 115.700 0.111 0.000 2.540 242 S HA 0.521 5.014 4.470 0.039 0.000 0.218 242 S C 0.458 175.214 174.600 0.260 0.000 0.977 242 S CA 0.244 58.522 58.200 0.131 0.000 0.918 242 S CB 0.724 64.002 63.200 0.130 0.000 0.806 242 S HN 1.376 nan 8.310 nan 0.000 0.496 243 G N 0.910 109.847 108.800 0.230 0.000 2.759 243 G HA2 0.565 4.548 3.960 0.039 0.000 0.297 243 G HA3 0.565 4.548 3.960 0.039 0.000 0.297 243 G C -2.042 172.886 174.900 0.047 0.000 1.434 243 G CA -0.756 44.466 45.100 0.204 0.000 0.980 243 G HN 0.338 nan 8.290 nan 0.000 0.531 244 L N 0.864 122.038 121.223 -0.082 0.000 2.362 244 L HA 0.914 5.278 4.340 0.039 0.000 0.275 244 L C -1.824 174.868 176.870 -0.296 0.000 0.998 244 L CA -1.109 53.657 54.840 -0.124 0.000 0.820 244 L CB 1.351 43.295 42.059 -0.192 0.000 1.270 244 L HN 0.347 nan 8.230 nan 0.000 0.415 245 F N 4.608 124.422 119.950 -0.227 0.000 2.477 245 F HA 0.454 5.005 4.527 0.039 0.000 0.335 245 F C -0.713 175.018 175.800 -0.115 0.000 1.130 245 F CA -0.331 57.574 58.000 -0.158 0.000 0.948 245 F CB 1.278 40.208 39.000 -0.116 0.000 1.154 245 F HN 0.325 nan 8.300 nan 0.000 0.439 246 Y N 2.077 122.454 120.300 0.128 0.000 2.402 246 Y HA 0.434 5.008 4.550 0.040 0.000 0.333 246 Y C 0.590 176.541 175.900 0.085 0.000 1.076 246 Y CA -0.666 57.482 58.100 0.080 0.000 1.299 246 Y CB 1.023 39.504 38.460 0.035 0.000 1.197 246 Y HN 0.626 nan 8.280 nan 0.000 0.517 247 A N 4.778 127.746 122.820 0.247 0.000 3.176 247 A HA 0.333 4.677 4.320 0.039 0.000 0.265 247 A C 0.204 177.851 177.584 0.104 0.000 0.936 247 A CA -0.400 51.729 52.037 0.154 0.000 1.033 247 A CB -1.065 18.015 19.000 0.134 0.000 1.158 247 A HN 0.808 nan 8.150 nan 0.000 0.485 248 I N -3.222 117.388 120.570 0.066 0.000 3.856 248 I HA 0.607 4.801 4.170 0.039 0.000 0.333 248 I C 0.684 176.789 176.117 -0.019 0.000 1.525 248 I CA 0.124 61.437 61.300 0.021 0.000 1.173 248 I CB -0.075 37.923 38.000 -0.003 0.000 1.175 248 I HN 0.519 nan 8.210 nan 0.000 0.424 249 G N 1.279 110.073 108.800 -0.009 0.000 2.610 249 G HA2 -0.120 3.864 3.960 0.039 0.000 0.304 249 G HA3 -0.120 3.864 3.960 0.039 0.000 0.304 249 G C -1.076 173.742 174.900 -0.137 0.000 1.309 249 G CA -0.601 44.538 45.100 0.064 0.000 0.906 249 G HN 0.609 nan 8.290 nan 0.000 0.521 250 H N -1.441 117.661 119.070 0.053 0.000 2.946 250 H HA 0.763 5.341 4.556 0.037 0.000 0.365 250 H C -0.287 175.007 175.328 -0.057 0.000 1.197 250 H CA 0.040 56.107 56.048 0.032 0.000 1.131 250 H CB 2.109 31.947 29.762 0.126 0.000 1.849 250 H HN 0.562 nan 8.280 nan 0.000 0.555 251 T N 3.385 117.960 114.554 0.034 0.000 3.053 251 T HA 0.293 4.667 4.350 0.039 0.000 0.363 251 T C -2.677 171.952 174.700 -0.119 0.000 1.239 251 T CA -1.363 60.697 62.100 -0.066 0.000 1.071 251 T CB 0.512 69.348 68.868 -0.052 0.000 1.089 251 T HN 0.226 nan 8.240 nan 0.000 0.527 252 P HA 0.222 nan 4.420 nan 0.000 0.267 252 P C -0.209 177.007 177.300 -0.140 0.000 1.209 252 P CA -0.248 62.671 63.100 -0.302 0.000 0.763 252 P CB 0.353 31.705 31.700 -0.580 0.000 0.816 253 A N 3.229 126.009 122.820 -0.066 0.000 3.048 253 A HA 0.205 4.548 4.320 0.039 0.000 0.264 253 A C 1.057 178.629 177.584 -0.021 0.000 1.796 253 A CA 0.270 52.286 52.037 -0.034 0.000 1.445 253 A CB -1.102 17.894 19.000 -0.006 0.000 1.074 253 A HN 0.551 nan 8.150 nan 0.000 0.621 254 T N -3.090 111.441 114.554 -0.038 0.000 3.084 254 T HA 0.191 4.565 4.350 0.039 0.000 0.270 254 T C 1.290 175.972 174.700 -0.030 0.000 1.008 254 T CA 0.021 62.111 62.100 -0.018 0.000 0.900 254 T CB 0.047 68.902 68.868 -0.022 0.000 1.084 254 T HN 0.435 nan 8.240 nan 0.000 0.538 255 K N 1.842 122.219 120.400 -0.038 0.000 2.097 255 K HA 0.038 4.382 4.320 0.039 0.000 0.206 255 K C 2.107 178.680 176.600 -0.046 0.000 1.049 255 K CA 1.666 57.927 56.287 -0.043 0.000 0.933 255 K CB -0.534 31.940 32.500 -0.043 0.000 0.717 255 K HN 0.683 nan 8.250 nan 0.000 0.442 256 I N -1.445 119.102 120.570 -0.038 0.000 2.700 256 I HA -0.134 4.060 4.170 0.039 0.000 0.261 256 I C 1.281 177.360 176.117 -0.062 0.000 1.219 256 I CA 1.006 62.281 61.300 -0.041 0.000 1.463 256 I CB -0.226 37.759 38.000 -0.025 0.000 1.092 256 I HN -0.067 nan 8.210 nan 0.000 0.452 257 V N -1.808 118.059 119.914 -0.077 0.000 3.432 257 V HA 0.571 4.714 4.120 0.039 0.000 0.298 257 V C 1.200 177.208 176.094 -0.144 0.000 1.464 257 V CA -0.305 61.902 62.300 -0.155 0.000 1.046 257 V CB -0.915 30.766 31.823 -0.237 0.000 0.887 257 V HN 0.291 nan 8.190 nan 0.000 0.441 258 A N 1.258 124.023 122.820 -0.092 0.000 2.565 258 A HA 0.452 4.796 4.320 0.039 0.000 0.237 258 A C 1.786 179.320 177.584 -0.084 0.000 1.053 258 A CA 1.116 53.107 52.037 -0.076 0.000 0.755 258 A CB -0.738 18.228 19.000 -0.057 0.000 0.980 258 A HN 2.050 nan 8.150 nan 0.000 0.506 259 G N 1.151 109.906 108.800 -0.076 0.000 2.212 259 G HA2 -0.318 3.666 3.960 0.039 0.000 0.266 259 G HA3 -0.318 3.666 3.960 0.039 0.000 0.266 259 G C 0.733 175.576 174.900 -0.095 0.000 0.978 259 G CA 0.951 46.008 45.100 -0.072 0.000 0.632 259 G HN 0.831 nan 8.290 nan 0.000 0.537 260 Q N -1.092 118.624 119.800 -0.140 0.000 2.378 260 Q HA 0.506 4.870 4.340 0.039 0.000 0.216 260 Q C 0.503 176.362 176.000 -0.236 0.000 0.892 260 Q CA 0.938 56.626 55.803 -0.191 0.000 0.931 260 Q CB 1.577 30.162 28.738 -0.254 0.000 1.086 260 Q HN 0.707 nan 8.270 nan 0.000 0.528 261 V N 1.114 120.900 119.914 -0.214 0.000 2.851 261 V HA 0.194 4.337 4.120 0.039 0.000 0.307 261 V C -1.832 174.212 176.094 -0.084 0.000 1.129 261 V CA -0.918 61.270 62.300 -0.186 0.000 0.932 261 V CB 2.169 33.800 31.823 -0.319 0.000 1.024 261 V HN 0.022 nan 8.190 nan 0.000 0.426 262 D N 4.211 124.585 120.400 -0.043 0.000 2.520 262 D HA 0.335 4.999 4.640 0.039 0.000 0.243 262 D C 0.419 176.728 176.300 0.015 0.000 1.160 262 D CA 0.995 54.989 54.000 -0.011 0.000 0.877 262 D CB 0.855 41.656 40.800 0.001 0.000 1.150 262 D HN 0.895 nan 8.370 nan 0.000 0.494 263 T N -0.815 113.748 114.554 0.015 0.000 2.924 263 T HA 0.541 4.915 4.350 0.039 0.000 0.291 263 T C -0.085 174.642 174.700 0.045 0.000 1.045 263 T CA -1.157 60.967 62.100 0.040 0.000 1.015 263 T CB 1.974 70.856 68.868 0.023 0.000 1.103 263 T HN 0.244 nan 8.240 nan 0.000 0.496 264 D N -0.099 120.348 120.400 0.078 0.000 2.469 264 D HA 0.211 4.875 4.640 0.039 0.000 0.278 264 D C 1.117 177.456 176.300 0.066 0.000 1.231 264 D CA -0.603 53.442 54.000 0.075 0.000 1.075 264 D CB 0.254 41.112 40.800 0.095 0.000 1.121 264 D HN 0.580 nan 8.370 nan 0.000 0.571 265 E N -0.949 119.289 120.200 0.064 0.000 2.077 265 E HA -0.145 4.229 4.350 0.039 0.000 0.193 265 E C 1.823 178.457 176.600 0.056 0.000 0.989 265 E CA 1.247 57.678 56.400 0.050 0.000 0.800 265 E CB -0.269 29.459 29.700 0.046 0.000 0.746 265 E HN 0.581 nan 8.360 nan 0.000 0.452 266 A N -0.446 122.437 122.820 0.105 0.000 2.206 266 A HA 0.153 4.497 4.320 0.039 0.000 0.211 266 A C 1.651 179.217 177.584 -0.030 0.000 1.158 266 A CA 1.292 53.385 52.037 0.093 0.000 0.761 266 A CB -0.025 19.119 19.000 0.240 0.000 0.801 266 A HN 0.395 nan 8.150 nan 0.000 0.473 267 G N -2.614 106.180 108.800 -0.010 0.000 2.218 267 G HA2 -0.244 3.739 3.960 0.039 0.000 0.216 267 G HA3 -0.244 3.739 3.960 0.039 0.000 0.216 267 G C 0.105 174.952 174.900 -0.088 0.000 0.994 267 G CA -0.043 45.006 45.100 -0.086 0.000 0.637 267 G HN 0.386 nan 8.290 nan 0.000 0.505 268 Y N 1.260 121.569 120.300 0.017 0.000 2.597 268 Y HA 0.391 4.963 4.550 0.036 0.000 0.336 268 Y C 1.762 177.677 175.900 0.025 0.000 1.216 268 Y CA -0.074 58.038 58.100 0.019 0.000 1.463 268 Y CB 0.420 38.885 38.460 0.008 0.000 1.303 268 Y HN 0.142 nan 8.280 nan 0.000 0.576 269 I N 3.497 124.185 120.570 0.197 0.000 2.588 269 I HA -0.026 4.167 4.170 0.039 0.000 0.283 269 I C 0.390 176.586 176.117 0.132 0.000 1.119 269 I CA 0.004 61.391 61.300 0.145 0.000 1.419 269 I CB 0.630 38.724 38.000 0.156 0.000 1.394 269 I HN 0.496 nan 8.210 nan 0.000 0.562 270 K N 4.676 125.133 120.400 0.096 0.000 2.180 270 K HA 0.164 4.507 4.320 0.039 0.000 0.250 270 K C -0.042 176.595 176.600 0.062 0.000 1.135 270 K CA -0.165 56.163 56.287 0.069 0.000 1.037 270 K CB 0.272 32.802 32.500 0.050 0.000 1.624 270 K HN 0.561 nan 8.250 nan 0.000 0.382 271 T N 1.211 115.803 114.554 0.064 0.000 2.900 271 T HA 0.069 4.442 4.350 0.039 0.000 0.307 271 T C -0.075 174.654 174.700 0.047 0.000 1.065 271 T CA -0.437 61.700 62.100 0.061 0.000 1.105 271 T CB 0.633 69.539 68.868 0.063 0.000 0.979 271 T HN 0.110 nan 8.240 nan 0.000 0.544 272 V N 7.926 127.870 119.914 0.050 0.000 2.479 272 V HA 0.180 4.324 4.120 0.039 0.000 0.281 272 V C -1.891 174.227 176.094 0.040 0.000 1.031 272 V CA -1.526 60.799 62.300 0.042 0.000 1.038 272 V CB 0.504 32.355 31.823 0.046 0.000 0.981 272 V HN 0.780 nan 8.190 nan 0.000 0.478 273 P HA 0.153 nan 4.420 nan 0.000 0.262 273 P C 0.929 178.247 177.300 0.029 0.000 1.182 273 P CA 1.285 64.403 63.100 0.030 0.000 0.761 273 P CB 0.468 32.182 31.700 0.024 0.000 0.795 274 G N 1.516 110.333 108.800 0.028 0.000 2.148 274 G HA2 -0.157 3.827 3.960 0.039 0.000 0.254 274 G HA3 -0.157 3.827 3.960 0.039 0.000 0.254 274 G C 0.179 175.089 174.900 0.017 0.000 0.981 274 G CA 0.350 45.461 45.100 0.018 0.000 0.670 274 G HN 0.929 nan 8.290 nan 0.000 0.528 275 S N -2.321 113.396 115.700 0.029 0.000 2.727 275 S HA 0.765 5.258 4.470 0.039 0.000 0.278 275 S C 0.745 175.378 174.600 0.055 0.000 1.186 275 S CA 0.725 58.947 58.200 0.036 0.000 0.836 275 S CB 1.125 64.358 63.200 0.055 0.000 1.186 275 S HN 1.499 nan 8.310 nan 0.000 0.499 276 S N 0.034 115.785 115.700 0.085 0.000 2.557 276 S HA 0.365 4.859 4.470 0.039 0.000 0.223 276 S C 0.633 175.368 174.600 0.224 0.000 0.969 276 S CA -0.593 57.683 58.200 0.128 0.000 0.927 276 S CB -0.491 62.768 63.200 0.098 0.000 0.806 276 S HN 0.600 nan 8.310 nan 0.000 0.489 277 L N 1.839 123.185 121.223 0.205 0.000 2.479 277 L HA 0.350 4.714 4.340 0.039 0.000 0.270 277 L C 0.582 177.485 176.870 0.054 0.000 1.236 277 L CA 0.668 55.598 54.840 0.150 0.000 0.823 277 L CB 0.477 42.609 42.059 0.122 0.000 1.098 277 L HN 0.294 nan 8.230 nan 0.000 0.500 278 T N -0.685 113.858 114.554 -0.019 0.000 2.841 278 T HA 0.077 4.451 4.350 0.039 0.000 0.296 278 T C 0.783 175.483 174.700 0.000 0.000 1.166 278 T CA -0.323 61.788 62.100 0.018 0.000 1.007 278 T CB 1.908 70.828 68.868 0.087 0.000 1.253 278 T HN 0.667 nan 8.240 nan 0.000 0.511 279 S N 0.084 115.792 115.700 0.014 0.000 2.420 279 S HA -0.043 4.450 4.470 0.039 0.000 0.237 279 S C 0.627 175.211 174.600 -0.026 0.000 1.023 279 S CA 1.026 59.221 58.200 -0.009 0.000 0.991 279 S CB -0.125 63.063 63.200 -0.020 0.000 0.792 279 S HN 0.433 nan 8.310 nan 0.000 0.488 280 V N 4.120 124.014 119.914 -0.035 0.000 2.357 280 V HA 0.403 4.546 4.120 0.039 0.000 0.284 280 V C -2.293 173.773 176.094 -0.047 0.000 1.018 280 V CA -2.158 60.123 62.300 -0.031 0.000 0.841 280 V CB 1.566 33.327 31.823 -0.104 0.000 0.991 280 V HN 0.226 nan 8.190 nan 0.000 0.437 281 P HA 0.157 nan 4.420 nan 0.000 0.266 281 P C 0.987 178.116 177.300 -0.285 0.000 1.195 281 P CA 1.197 64.205 63.100 -0.153 0.000 0.768 281 P CB 0.923 32.637 31.700 0.022 0.000 0.838 282 G N 1.749 109.980 108.800 -0.950 0.000 2.234 282 G HA2 -0.289 3.695 3.960 0.039 0.000 0.260 282 G HA3 -0.289 3.695 3.960 0.039 0.000 0.260 282 G C -0.196 174.444 174.900 -0.433 0.000 0.987 282 G CA -0.046 44.449 45.100 -1.008 0.000 0.625 282 G HN 0.557 nan 8.290 nan 0.000 0.532 283 F N 1.132 120.705 119.950 -0.628 0.000 2.427 283 F HA 0.733 5.292 4.527 0.053 0.000 0.346 283 F C -0.382 174.976 175.800 -0.738 0.000 1.120 283 F CA -1.211 56.523 58.000 -0.443 0.000 1.033 283 F CB 0.699 39.519 39.000 -0.301 0.000 1.126 283 F HN -0.045 nan 8.300 nan 0.000 0.462 284 F N 3.939 123.535 119.950 -0.590 0.000 2.588 284 F HA 0.791 5.333 4.527 0.024 0.000 0.314 284 F C -0.343 175.151 175.800 -0.510 0.000 1.069 284 F CA -1.032 56.738 58.000 -0.383 0.000 0.931 284 F CB 1.898 40.764 39.000 -0.224 0.000 1.260 284 F HN 0.527 nan 8.300 nan 0.000 0.465 285 A N 1.316 124.097 122.820 -0.066 0.000 2.393 285 A HA 0.954 5.297 4.320 0.039 0.000 0.306 285 A C -1.425 176.166 177.584 0.012 0.000 1.050 285 A CA -0.562 51.436 52.037 -0.065 0.000 0.724 285 A CB 1.315 20.310 19.000 -0.009 0.000 1.248 285 A HN 1.124 nan 8.150 nan 0.000 0.424 286 A N 1.064 123.890 122.820 0.010 0.000 2.454 286 A HA 0.984 5.327 4.320 0.039 0.000 0.302 286 A C 0.600 178.215 177.584 0.053 0.000 1.079 286 A CA 0.199 52.252 52.037 0.027 0.000 0.731 286 A CB 0.949 19.954 19.000 0.008 0.000 1.299 286 A HN 2.910 nan 8.150 nan 0.000 0.413 287 G N 0.973 109.812 108.800 0.064 0.000 2.645 287 G HA2 -0.167 3.816 3.960 0.039 0.000 0.239 287 G HA3 -0.167 3.816 3.960 0.039 0.000 0.239 287 G C 0.201 175.165 174.900 0.106 0.000 1.331 287 G CA 0.593 45.745 45.100 0.086 0.000 0.890 287 G HN 0.806 nan 8.290 nan 0.000 0.572 288 D N -0.767 119.707 120.400 0.123 0.000 2.228 288 D HA -0.064 4.600 4.640 0.039 0.000 0.203 288 D C 2.456 178.895 176.300 0.232 0.000 0.988 288 D CA 1.308 55.403 54.000 0.158 0.000 0.864 288 D CB -0.202 40.692 40.800 0.157 0.000 0.928 288 D HN 0.520 nan 8.370 nan 0.000 0.469 289 V N 0.468 120.484 119.914 0.171 0.000 2.688 289 V HA -0.238 3.906 4.120 0.039 0.000 0.256 289 V C 1.332 177.585 176.094 0.264 0.000 1.084 289 V CA 2.082 64.481 62.300 0.166 0.000 1.103 289 V CB -0.123 31.757 31.823 0.096 0.000 0.688 289 V HN 0.345 nan 8.190 nan 0.000 0.480 290 Q N -1.326 118.613 119.800 0.231 0.000 2.093 290 Q HA 0.295 4.659 4.340 0.039 0.000 0.217 290 Q C -0.200 175.845 176.000 0.076 0.000 0.785 290 Q CA 0.003 55.917 55.803 0.186 0.000 1.038 290 Q CB 0.160 28.968 28.738 0.117 0.000 1.190 290 Q HN 0.479 nan 8.270 nan 0.000 0.468 291 D N 0.449 120.876 120.400 0.046 0.000 2.471 291 D HA 0.251 4.915 4.640 0.039 0.000 0.245 291 D C 0.079 176.159 176.300 -0.366 0.000 1.116 291 D CA -0.302 53.638 54.000 -0.100 0.000 0.853 291 D CB 1.544 42.362 40.800 0.029 0.000 1.123 291 D HN 0.075 nan 8.370 nan 0.000 0.540 292 S N 2.979 118.269 115.700 -0.683 0.000 2.540 292 S HA 0.147 4.641 4.470 0.039 0.000 0.218 292 S C 1.233 175.535 174.600 -0.497 0.000 0.977 292 S CA -0.082 57.559 58.200 -0.932 0.000 0.918 292 S CB 0.215 62.652 63.200 -1.272 0.000 0.806 292 S HN 0.381 nan 8.310 nan 0.000 0.496 293 K N -0.889 119.257 120.400 -0.424 0.000 2.344 293 K HA 0.335 4.678 4.320 0.039 0.000 0.200 293 K C 0.770 177.050 176.600 -0.533 0.000 1.132 293 K CA 0.402 56.375 56.287 -0.522 0.000 0.935 293 K CB 0.208 32.277 32.500 -0.719 0.000 1.089 293 K HN 0.363 nan 8.250 nan 0.000 0.496 294 Y N 0.059 120.294 120.300 -0.108 0.000 2.472 294 Y HA 0.285 4.857 4.550 0.036 0.000 0.288 294 Y C -0.038 175.828 175.900 -0.058 0.000 1.154 294 Y CA -0.121 57.935 58.100 -0.073 0.000 1.238 294 Y CB 0.366 38.796 38.460 -0.051 0.000 1.287 294 Y HN -0.185 nan 8.280 nan 0.000 0.524 295 R N 1.184 121.749 120.500 0.110 0.000 3.209 295 R HA -0.155 4.209 4.340 0.039 0.000 0.252 295 R C -1.113 175.250 176.300 0.104 0.000 0.958 295 R CA 0.167 56.309 56.100 0.069 0.000 0.651 295 R CB -1.829 28.460 30.300 -0.018 0.000 1.142 295 R HN 0.275 nan 8.270 nan 0.000 0.441 296 Q N -0.918 118.953 119.800 0.118 0.000 2.433 296 Q HA 0.550 4.914 4.340 0.039 0.000 0.279 296 Q C 0.861 176.946 176.000 0.141 0.000 1.105 296 Q CA 0.123 55.998 55.803 0.120 0.000 0.815 296 Q CB 1.717 30.510 28.738 0.092 0.000 1.403 296 Q HN 0.234 nan 8.270 nan 0.000 0.435 297 A N 1.163 124.097 122.820 0.189 0.000 1.902 297 A HA -0.172 4.172 4.320 0.039 0.000 0.217 297 A C 1.716 179.487 177.584 0.312 0.000 1.181 297 A CA 1.681 53.879 52.037 0.267 0.000 0.623 297 A CB -0.401 18.802 19.000 0.338 0.000 0.818 297 A HN 0.638 nan 8.150 nan 0.000 0.443 298 I N 0.692 121.377 120.570 0.191 0.000 2.315 298 I HA -0.182 4.012 4.170 0.039 0.000 0.248 298 I C 2.608 178.712 176.117 -0.022 0.000 1.117 298 I CA 2.456 63.722 61.300 -0.058 0.000 1.404 298 I CB -0.576 37.223 38.000 -0.335 0.000 1.071 298 I HN 0.507 nan 8.210 nan 0.000 0.419 299 T N -2.683 111.868 114.554 -0.005 0.000 2.777 299 T HA -0.106 4.268 4.350 0.039 0.000 0.266 299 T C 2.041 176.760 174.700 0.032 0.000 1.040 299 T CA 1.549 63.635 62.100 -0.024 0.000 1.141 299 T CB -0.911 67.937 68.868 -0.033 0.000 0.868 299 T HN 0.288 nan 8.240 nan 0.000 0.444 300 S N 2.015 117.766 115.700 0.085 0.000 2.368 300 S HA 0.100 4.593 4.470 0.039 0.000 0.225 300 S C 2.636 177.301 174.600 0.109 0.000 1.030 300 S CA 0.948 59.209 58.200 0.102 0.000 0.999 300 S CB -0.821 62.456 63.200 0.128 0.000 0.844 300 S HN 0.764 nan 8.310 nan 0.000 0.459 301 A N 1.576 124.488 122.820 0.154 0.000 1.933 301 A HA 0.081 4.425 4.320 0.039 0.000 0.218 301 A C 2.313 179.956 177.584 0.098 0.000 1.175 301 A CA 1.706 53.853 52.037 0.183 0.000 0.628 301 A CB -1.408 17.782 19.000 0.317 0.000 0.814 301 A HN 0.512 nan 8.150 nan 0.000 0.444 302 G N 0.056 108.881 108.800 0.042 0.000 2.433 302 G HA2 -0.227 3.757 3.960 0.039 0.000 0.216 302 G HA3 -0.227 3.757 3.960 0.039 0.000 0.216 302 G C 1.987 176.866 174.900 -0.034 0.000 1.186 302 G CA 1.850 46.941 45.100 -0.015 0.000 0.779 302 G HN 0.926 nan 8.290 nan 0.000 0.543 303 S N 0.651 116.344 115.700 -0.011 0.000 2.481 303 S HA 0.125 4.619 4.470 0.039 0.000 0.231 303 S C 2.385 176.969 174.600 -0.028 0.000 0.996 303 S CA 1.318 59.507 58.200 -0.018 0.000 0.942 303 S CB -0.447 62.759 63.200 0.010 0.000 0.768 303 S HN 0.451 nan 8.310 nan 0.000 0.520 304 G N 0.839 109.637 108.800 -0.004 0.000 2.421 304 G HA2 -0.250 3.734 3.960 0.039 0.000 0.216 304 G HA3 -0.250 3.734 3.960 0.039 0.000 0.216 304 G C 1.757 176.610 174.900 -0.078 0.000 1.171 304 G CA 0.841 45.938 45.100 -0.005 0.000 0.775 304 G HN 0.634 nan 8.290 nan 0.000 0.543 305 C N 0.779 119.997 119.300 -0.137 0.000 2.413 305 C HA -0.041 4.443 4.460 0.039 0.000 0.276 305 C C 3.041 177.817 174.990 -0.357 0.000 1.236 305 C CA 1.635 60.415 59.018 -0.397 0.000 1.735 305 C CB -0.967 26.504 27.740 -0.449 0.000 2.031 305 C HN 0.499 nan 8.230 nan 0.000 0.474 306 M N 1.236 120.704 119.600 -0.219 0.000 2.080 306 M HA -0.114 4.390 4.480 0.039 0.000 0.260 306 M C 2.582 178.769 176.300 -0.189 0.000 1.068 306 M CA 2.187 57.381 55.300 -0.175 0.000 1.109 306 M CB -0.802 31.736 32.600 -0.103 0.000 1.342 306 M HN 0.527 nan 8.290 nan 0.000 0.405 307 A N 0.847 123.568 122.820 -0.166 0.000 1.873 307 A HA -0.169 4.174 4.320 0.039 0.000 0.218 307 A C 2.454 179.842 177.584 -0.326 0.000 1.193 307 A CA 2.465 54.373 52.037 -0.215 0.000 0.629 307 A CB -1.186 17.741 19.000 -0.123 0.000 0.826 307 A HN 0.526 nan 8.150 nan 0.000 0.447 308 A N -0.429 122.253 122.820 -0.230 0.000 1.865 308 A HA -0.091 4.253 4.320 0.039 0.000 0.217 308 A C 2.217 179.675 177.584 -0.210 0.000 1.191 308 A CA 1.693 53.618 52.037 -0.186 0.000 0.623 308 A CB -0.704 18.245 19.000 -0.084 0.000 0.826 308 A HN 0.502 nan 8.150 nan 0.000 0.444 309 L N -0.721 120.368 121.223 -0.224 0.000 2.093 309 L HA -0.160 4.203 4.340 0.039 0.000 0.208 309 L C 2.099 178.862 176.870 -0.179 0.000 1.085 309 L CA 1.277 56.014 54.840 -0.172 0.000 0.755 309 L CB -0.756 41.199 42.059 -0.173 0.000 0.904 309 L HN 0.278 nan 8.230 nan 0.000 0.435 310 D N 0.483 120.733 120.400 -0.250 0.000 2.123 310 D HA -0.174 4.490 4.640 0.039 0.000 0.196 310 D C 2.223 178.251 176.300 -0.454 0.000 0.992 310 D CA 1.577 55.410 54.000 -0.278 0.000 0.833 310 D CB -0.023 40.608 40.800 -0.282 0.000 0.954 310 D HN 0.322 nan 8.370 nan 0.000 0.455 311 A N 1.000 123.377 122.820 -0.739 0.000 1.873 311 A HA -0.183 4.160 4.320 0.039 0.000 0.215 311 A C 2.115 179.649 177.584 -0.084 0.000 1.186 311 A CA 1.444 53.121 52.037 -0.599 0.000 0.616 311 A CB -0.493 18.186 19.000 -0.535 0.000 0.823 311 A HN 0.067 nan 8.150 nan 0.000 0.442 312 E N 0.325 120.469 120.200 -0.094 0.000 2.114 312 E HA -0.269 4.105 4.350 0.039 0.000 0.199 312 E C 1.940 178.545 176.600 0.008 0.000 1.008 312 E CA 1.903 58.289 56.400 -0.023 0.000 0.810 312 E CB -0.183 29.497 29.700 -0.033 0.000 0.739 312 E HN 0.494 nan 8.360 nan 0.000 0.456 313 K N -0.438 119.967 120.400 0.008 0.000 2.002 313 K HA -0.181 4.163 4.320 0.039 0.000 0.209 313 K C 2.178 178.837 176.600 0.098 0.000 1.048 313 K CA 1.608 57.922 56.287 0.044 0.000 0.930 313 K CB -0.734 31.796 32.500 0.049 0.000 0.714 313 K HN 0.210 nan 8.250 nan 0.000 0.438 314 Y N 0.890 121.225 120.300 0.058 0.000 2.181 314 Y HA -0.190 4.385 4.550 0.041 0.000 0.288 314 Y C 1.553 177.506 175.900 0.087 0.000 1.146 314 Y CA 1.516 59.694 58.100 0.130 0.000 1.164 314 Y CB -0.217 38.440 38.460 0.327 0.000 0.982 314 Y HN -0.026 nan 8.280 nan 0.000 0.515 315 L N -0.578 120.648 121.223 0.006 0.000 2.012 315 L HA -0.283 4.080 4.340 0.039 0.000 0.210 315 L C 2.392 179.181 176.870 -0.135 0.000 1.073 315 L CA 2.055 56.834 54.840 -0.101 0.000 0.748 315 L CB -1.024 41.054 42.059 0.032 0.000 0.891 315 L HN 0.246 nan 8.230 nan 0.000 0.431 316 T N -0.734 113.779 114.554 -0.069 0.000 2.746 316 T HA -0.168 4.205 4.350 0.039 0.000 0.267 316 T C 1.993 176.644 174.700 -0.081 0.000 1.039 316 T CA 1.634 63.700 62.100 -0.057 0.000 1.142 316 T CB -0.279 68.574 68.868 -0.026 0.000 0.866 316 T HN 0.546 nan 8.240 nan 0.000 0.444 317 S N 0.879 116.519 115.700 -0.100 0.000 2.500 317 S HA 0.011 4.505 4.470 0.039 0.000 0.239 317 S C 1.790 176.301 174.600 -0.148 0.000 0.989 317 S CA 0.430 58.572 58.200 -0.097 0.000 0.951 317 S CB -0.424 62.742 63.200 -0.057 0.000 0.759 317 S HN 0.163 nan 8.310 nan 0.000 0.523 318 L N 2.023 123.113 121.223 -0.222 0.000 2.102 318 L HA 0.240 4.604 4.340 0.039 0.000 0.202 318 L C 1.455 178.257 176.870 -0.113 0.000 1.076 318 L CA 1.115 55.831 54.840 -0.208 0.000 0.761 318 L CB -0.818 41.066 42.059 -0.291 0.000 0.921 318 L HN 0.578 nan 8.230 nan 0.000 0.444 319 E N 0.000 120.145 120.200 -0.092 0.000 2.725 319 E HA 0.000 4.374 4.350 0.039 0.000 0.291 319 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 319 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440