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 2p76_1_B DATA FIRST_RESID 44 DATA SEQUENCE QWHTNLTNER FTTIAHRGAS GYAPEHTFQA YDKSHNELKA SYIEIDLQRT DATA SEQUENCE KDGHLVAMHD ETVNRTTNGH GKVEDYTLDE LKQLDAGSWF NKKYPKYARA DATA SEQUENCE SYKNAKVPTL DEILERYGPN ANYYIETKSP DVYPGMEEQL LASLKKHHLL DATA SEQUENCE NNNKLKNGHV MIQSFSDESL KKIHRQNKHV PLVKLVDKGE LQQFNDQRLK DATA SEQUENCE EIRSYAIGLG PDYTDLTEQN THHLKDLGFI VHPYTVNEKA DMLRLNKYGV DATA SEQUENCE DGVFTNFADK YKEVIKE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 44 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 44 Q CB 0.000 28.679 28.738 -0.099 0.000 1.108 45 W N 1.124 122.341 121.300 -0.139 0.000 2.353 45 W HA 0.561 5.221 4.660 -0.000 0.000 0.377 45 W C 0.595 176.988 176.519 -0.210 0.000 1.375 45 W CA -0.623 56.626 57.345 -0.161 0.000 1.503 45 W CB 0.349 29.767 29.460 -0.070 0.000 1.345 45 W HN 0.141 nan 8.180 nan 0.000 0.683 46 H N 0.419 119.608 119.070 0.198 0.000 2.467 46 H HA 0.360 4.916 4.556 -0.000 0.000 0.331 46 H C -0.005 175.372 175.328 0.082 0.000 1.120 46 H CA 0.194 56.296 56.048 0.090 0.000 1.270 46 H CB 1.268 31.044 29.762 0.023 0.000 1.466 46 H HN 0.114 nan 8.280 nan 0.000 0.504 47 T N 0.464 115.144 114.554 0.210 0.000 2.908 47 T HA 0.250 4.600 4.350 -0.000 0.000 0.290 47 T C 0.288 175.062 174.700 0.125 0.000 1.034 47 T CA -1.263 60.915 62.100 0.130 0.000 1.010 47 T CB 1.332 70.249 68.868 0.081 0.000 1.068 47 T HN 0.403 nan 8.240 nan 0.000 0.481 48 N N 1.290 120.069 118.700 0.131 0.000 2.167 48 N HA -0.054 4.686 4.740 -0.000 0.000 0.258 48 N C 1.214 176.797 175.510 0.123 0.000 1.241 48 N CA 0.109 53.259 53.050 0.168 0.000 0.829 48 N CB 0.455 39.061 38.487 0.199 0.000 1.072 48 N HN 0.587 nan 8.380 nan 0.000 0.466 49 L N 0.903 122.203 121.223 0.128 0.000 2.376 49 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 49 L C 2.221 179.130 176.870 0.065 0.000 1.133 49 L CA 0.964 55.859 54.840 0.092 0.000 0.816 49 L CB -0.682 41.433 42.059 0.093 0.000 0.933 49 L HN 0.657 nan 8.230 nan 0.000 0.449 50 T N -3.701 110.891 114.554 0.064 0.000 3.113 50 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 50 T C 1.154 175.850 174.700 -0.008 0.000 1.143 50 T CA 0.778 62.865 62.100 -0.021 0.000 1.090 50 T CB -0.276 68.547 68.868 -0.075 0.000 0.922 50 T HN 0.406 nan 8.240 nan 0.000 0.521 51 N N 0.712 119.428 118.700 0.027 0.000 2.901 51 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 51 N C -0.962 174.556 175.510 0.014 0.000 1.044 51 N CA 0.912 53.976 53.050 0.023 0.000 0.847 51 N CB -1.690 36.805 38.487 0.014 0.000 1.127 51 N HN 0.795 nan 8.380 nan 0.000 0.562 52 E N -0.301 119.911 120.200 0.021 0.000 2.266 52 E HA 0.257 4.607 4.350 -0.000 0.000 0.277 52 E C 0.987 177.585 176.600 -0.003 0.000 1.018 52 E CA -0.738 55.674 56.400 0.020 0.000 0.840 52 E CB 1.209 30.932 29.700 0.038 0.000 1.082 52 E HN 0.207 nan 8.360 nan 0.000 0.395 53 R N 2.054 122.524 120.500 -0.050 0.000 2.073 53 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 53 R C -0.345 175.710 176.300 -0.408 0.000 1.120 53 R CA 1.426 57.389 56.100 -0.229 0.000 0.967 53 R CB 0.180 30.326 30.300 -0.257 0.000 0.862 53 R HN 0.427 nan 8.270 nan 0.000 0.436 54 F N -0.165 119.826 119.950 0.069 0.000 2.499 54 F HA 0.350 4.877 4.527 -0.000 0.000 0.333 54 F C -0.104 175.755 175.800 0.099 0.000 1.138 54 F CA -0.771 57.287 58.000 0.097 0.000 0.945 54 F CB 1.850 40.867 39.000 0.028 0.000 1.181 54 F HN -0.229 nan 8.300 nan 0.000 0.435 55 T N 1.945 116.657 114.554 0.265 0.000 2.875 55 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 55 T C -0.159 174.634 174.700 0.156 0.000 0.995 55 T CA -0.206 61.987 62.100 0.154 0.000 1.060 55 T CB 0.570 69.506 68.868 0.113 0.000 0.967 55 T HN 0.547 nan 8.240 nan 0.000 0.476 56 T N 6.178 120.815 114.554 0.138 0.000 2.853 56 T HA 0.421 4.771 4.350 -0.000 0.000 0.317 56 T C 0.125 174.811 174.700 -0.024 0.000 1.059 56 T CA -0.346 61.824 62.100 0.117 0.000 0.954 56 T CB -0.299 68.686 68.868 0.195 0.000 0.994 56 T HN 0.508 nan 8.240 nan 0.000 0.479 57 I N 2.869 123.299 120.570 -0.234 0.000 2.301 57 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 57 I C 0.909 176.929 176.117 -0.161 0.000 1.046 57 I CA -0.782 60.334 61.300 -0.307 0.000 1.282 57 I CB 0.807 38.224 38.000 -0.972 0.000 1.409 57 I HN 0.562 nan 8.210 nan 0.000 0.484 58 A N 6.493 129.294 122.820 -0.032 0.000 2.785 58 A HA 0.013 4.333 4.320 -0.000 0.000 0.294 58 A C 0.559 178.183 177.584 0.067 0.000 1.597 58 A CA -0.166 51.875 52.037 0.006 0.000 1.283 58 A CB -0.837 18.175 19.000 0.021 0.000 1.088 58 A HN 0.801 nan 8.150 nan 0.000 0.568 59 H N 2.891 121.940 119.070 -0.035 0.000 3.257 59 H HA -0.041 4.515 4.556 -0.000 0.000 0.256 59 H C 0.362 175.640 175.328 -0.084 0.000 0.885 59 H CA 0.704 56.762 56.048 0.017 0.000 1.406 59 H CB -0.084 29.677 29.762 -0.001 0.000 1.506 59 H HN 0.849 nan 8.280 nan 0.000 0.527 60 R N 2.190 122.561 120.500 -0.215 0.000 3.770 60 R HA -0.245 4.095 4.340 -0.000 0.000 0.305 60 R C 0.902 177.013 176.300 -0.315 0.000 1.184 60 R CA 0.462 56.260 56.100 -0.504 0.000 0.823 60 R CB -2.010 27.681 30.300 -1.015 0.000 1.285 60 R HN 1.084 nan 8.270 nan 0.000 0.499 61 G N -0.622 108.171 108.800 -0.012 0.000 2.508 61 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.220 61 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.220 61 G C 0.019 174.837 174.900 -0.137 0.000 1.287 61 G CA 0.088 45.194 45.100 0.009 0.000 0.916 61 G HN 0.840 nan 8.290 nan 0.000 0.574 62 A N 0.043 122.762 122.820 -0.168 0.000 3.033 62 A HA 0.634 4.954 4.320 -0.000 0.000 0.250 62 A C 1.967 179.316 177.584 -0.393 0.000 1.633 62 A CA 1.679 53.603 52.037 -0.189 0.000 1.290 62 A CB -0.670 18.310 19.000 -0.033 0.000 1.048 62 A HN 2.045 nan 8.150 nan 0.000 0.648 63 S N 0.823 116.257 115.700 -0.444 0.000 2.393 63 S HA -0.226 4.244 4.470 -0.000 0.000 0.234 63 S C 2.020 176.252 174.600 -0.614 0.000 1.064 63 S CA 2.420 60.318 58.200 -0.503 0.000 1.088 63 S CB -0.324 62.623 63.200 -0.420 0.000 0.939 63 S HN 0.863 nan 8.310 nan 0.000 0.448 64 G N -1.845 106.380 108.800 -0.958 0.000 2.534 64 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 64 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 64 G C 0.830 175.169 174.900 -0.934 0.000 1.128 64 G CA 0.727 45.096 45.100 -1.219 0.000 0.784 64 G HN 0.642 nan 8.290 nan 0.000 0.542 65 Y N -0.312 119.705 120.300 -0.473 0.000 2.444 65 Y HA 0.623 5.173 4.550 -0.000 0.000 0.252 65 Y C 1.188 176.912 175.900 -0.295 0.000 1.091 65 Y CA -0.622 57.269 58.100 -0.349 0.000 1.276 65 Y CB 0.336 38.657 38.460 -0.232 0.000 1.170 65 Y HN 0.256 nan 8.280 nan 0.000 0.517 66 A N 0.586 122.973 122.820 -0.721 0.000 2.527 66 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 66 A C -2.837 173.660 177.584 -1.812 0.000 1.117 66 A CA -2.029 49.163 52.037 -1.409 0.000 0.723 66 A CB 0.879 19.400 19.000 -0.799 0.000 1.313 66 A HN -0.179 nan 8.150 nan 0.000 0.411 67 P HA 0.090 nan 4.420 nan 0.000 0.261 67 P C -0.168 176.867 177.300 -0.441 0.000 1.203 67 P CA 0.340 62.904 63.100 -0.894 0.000 0.767 67 P CB -0.111 31.254 31.700 -0.558 0.000 0.785 68 E N 4.003 124.078 120.200 -0.208 0.000 2.565 68 E HA -0.193 4.157 4.350 -0.000 0.000 0.268 68 E C -0.163 176.250 176.600 -0.311 0.000 1.000 68 E CA -0.083 56.114 56.400 -0.338 0.000 0.964 68 E CB -0.495 29.043 29.700 -0.270 0.000 0.955 68 E HN 0.464 nan 8.360 nan 0.000 0.459 69 H N -0.206 118.644 119.070 -0.367 0.000 2.604 69 H HA -0.160 4.396 4.556 -0.000 0.000 0.321 69 H C -0.434 174.646 175.328 -0.413 0.000 1.132 69 H CA 1.396 57.203 56.048 -0.401 0.000 1.129 69 H CB -2.201 27.523 29.762 -0.064 0.000 1.526 69 H HN 0.778 nan 8.280 nan 0.000 0.415 70 T N -4.180 110.045 114.554 -0.547 0.000 2.883 70 T HA 0.466 4.816 4.350 -0.000 0.000 0.301 70 T C 1.009 175.624 174.700 -0.142 0.000 1.158 70 T CA -0.965 60.965 62.100 -0.284 0.000 1.007 70 T CB 1.235 69.967 68.868 -0.227 0.000 1.186 70 T HN -0.140 nan 8.240 nan 0.000 0.499 71 F N 1.046 121.009 119.950 0.021 0.000 2.154 71 F HA -0.083 4.444 4.527 -0.000 0.000 0.301 71 F C 2.588 178.448 175.800 0.101 0.000 1.087 71 F CA 1.265 59.383 58.000 0.197 0.000 1.274 71 F CB -1.375 37.728 39.000 0.171 0.000 1.009 71 F HN 0.607 nan 8.300 nan 0.000 0.485 72 Q N 0.092 119.990 119.800 0.162 0.000 2.014 72 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 72 Q C 2.558 178.523 176.000 -0.059 0.000 0.993 72 Q CA 2.286 58.114 55.803 0.042 0.000 0.850 72 Q CB -0.982 27.695 28.738 -0.101 0.000 0.916 72 Q HN 0.347 nan 8.270 nan 0.000 0.417 73 A N -0.487 122.177 122.820 -0.260 0.000 1.940 73 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 73 A C 1.785 179.282 177.584 -0.145 0.000 1.176 73 A CA 1.598 53.440 52.037 -0.324 0.000 0.631 73 A CB -0.831 17.848 19.000 -0.535 0.000 0.814 73 A HN 0.427 nan 8.150 nan 0.000 0.446 74 Y N 0.433 120.736 120.300 0.005 0.000 2.220 74 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 74 Y C 2.267 178.123 175.900 -0.072 0.000 1.129 74 Y CA 0.688 58.736 58.100 -0.086 0.000 1.161 74 Y CB -0.789 37.617 38.460 -0.089 0.000 0.997 74 Y HN 0.295 nan 8.280 nan 0.000 0.522 75 D N 0.207 120.772 120.400 0.275 0.000 2.104 75 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 75 D C 2.128 178.516 176.300 0.147 0.000 0.994 75 D CA 1.476 55.634 54.000 0.262 0.000 0.830 75 D CB -0.204 40.742 40.800 0.243 0.000 0.959 75 D HN 0.254 nan 8.370 nan 0.000 0.452 76 K N 0.617 121.076 120.400 0.099 0.000 1.985 76 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 76 K C 2.189 178.823 176.600 0.058 0.000 1.047 76 K CA 1.923 58.249 56.287 0.066 0.000 0.932 76 K CB -0.055 32.476 32.500 0.053 0.000 0.716 76 K HN 0.123 nan 8.250 nan 0.000 0.439 77 S N -0.778 114.955 115.700 0.055 0.000 2.402 77 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 77 S C 1.990 176.621 174.600 0.051 0.000 1.021 77 S CA 1.333 59.562 58.200 0.049 0.000 0.974 77 S CB -0.455 62.766 63.200 0.035 0.000 0.800 77 S HN 0.500 nan 8.310 nan 0.000 0.484 78 H N 1.737 120.764 119.070 -0.072 0.000 2.370 78 H HA 0.284 4.840 4.556 -0.000 0.000 0.304 78 H C 1.855 177.159 175.328 -0.040 0.000 1.055 78 H CA 1.773 57.755 56.048 -0.109 0.000 1.373 78 H CB -0.497 29.116 29.762 -0.248 0.000 1.423 78 H HN 0.520 nan 8.280 nan 0.000 0.533 79 N N -0.482 118.175 118.700 -0.072 0.000 2.197 79 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 79 N C 1.700 177.168 175.510 -0.069 0.000 1.030 79 N CA 0.775 53.767 53.050 -0.097 0.000 0.851 79 N CB 0.253 38.758 38.487 0.030 0.000 1.003 79 N HN 0.378 nan 8.380 nan 0.000 0.430 80 E N 1.253 121.442 120.200 -0.020 0.000 2.004 80 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 80 E C 1.749 178.336 176.600 -0.021 0.000 0.987 80 E CA 0.611 57.002 56.400 -0.015 0.000 0.822 80 E CB 0.047 29.749 29.700 0.004 0.000 0.779 80 E HN 0.178 nan 8.360 nan 0.000 0.458 81 L N 0.639 121.862 121.223 -0.000 0.000 2.456 81 L HA -0.028 4.312 4.340 -0.000 0.000 0.224 81 L C 0.340 177.204 176.870 -0.009 0.000 1.148 81 L CA 0.529 55.377 54.840 0.013 0.000 0.825 81 L CB -0.544 41.553 42.059 0.063 0.000 0.937 81 L HN 0.197 nan 8.230 nan 0.000 0.450 82 K N 0.215 120.586 120.400 -0.048 0.000 3.689 82 K HA -0.172 4.148 4.320 -0.000 0.000 0.276 82 K C 0.180 176.752 176.600 -0.047 0.000 0.932 82 K CA 0.310 56.544 56.287 -0.088 0.000 0.758 82 K CB -1.516 30.930 32.500 -0.090 0.000 1.500 82 K HN 0.387 nan 8.250 nan 0.000 0.448 83 A N 0.519 123.330 122.820 -0.016 0.000 2.286 83 A HA 0.432 4.752 4.320 -0.000 0.000 0.286 83 A C 1.429 178.996 177.584 -0.028 0.000 1.097 83 A CA -0.113 51.927 52.037 0.004 0.000 0.821 83 A CB 0.763 19.778 19.000 0.025 0.000 1.076 83 A HN 0.333 nan 8.150 nan 0.000 0.490 84 S N -0.599 115.074 115.700 -0.044 0.000 2.356 84 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 84 S C -0.031 174.354 174.600 -0.359 0.000 1.032 84 S CA 1.507 59.600 58.200 -0.179 0.000 1.005 84 S CB -0.386 62.746 63.200 -0.113 0.000 0.867 84 S HN 0.621 nan 8.310 nan 0.000 0.449 85 Y N -0.676 119.581 120.300 -0.072 0.000 2.536 85 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 85 Y C -0.292 175.541 175.900 -0.111 0.000 1.000 85 Y CA -1.064 56.987 58.100 -0.081 0.000 1.051 85 Y CB 1.098 39.570 38.460 0.020 0.000 1.259 85 Y HN -0.054 nan 8.280 nan 0.000 0.468 86 I N 2.479 123.053 120.570 0.006 0.000 2.306 86 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 86 I C -0.166 176.009 176.117 0.096 0.000 1.036 86 I CA -0.523 60.713 61.300 -0.107 0.000 1.221 86 I CB 0.806 38.525 38.000 -0.470 0.000 1.385 86 I HN 0.492 nan 8.210 nan 0.000 0.472 87 E N 7.924 128.235 120.200 0.184 0.000 2.194 87 E HA 0.415 4.765 4.350 -0.000 0.000 0.284 87 E C -0.983 175.840 176.600 0.371 0.000 1.035 87 E CA -0.329 56.245 56.400 0.288 0.000 0.836 87 E CB 1.125 30.995 29.700 0.284 0.000 1.070 87 E HN 0.502 nan 8.360 nan 0.000 0.401 88 I N 3.426 124.188 120.570 0.321 0.000 2.509 88 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 88 I C -0.325 175.866 176.117 0.123 0.000 1.020 88 I CA -0.873 60.580 61.300 0.255 0.000 1.088 88 I CB 1.878 39.949 38.000 0.119 0.000 1.267 88 I HN 0.212 nan 8.210 nan 0.000 0.430 89 D N 7.012 127.333 120.400 -0.131 0.000 2.303 89 D HA 0.469 5.109 4.640 -0.000 0.000 0.236 89 D C -0.485 175.696 176.300 -0.200 0.000 1.068 89 D CA -0.234 53.689 54.000 -0.128 0.000 0.830 89 D CB 2.191 42.951 40.800 -0.066 0.000 1.109 89 D HN 0.259 nan 8.370 nan 0.000 0.496 90 L N 2.473 123.627 121.223 -0.115 0.000 2.312 90 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 90 L C 0.438 177.190 176.870 -0.197 0.000 1.070 90 L CA -0.502 54.248 54.840 -0.150 0.000 0.805 90 L CB 0.919 42.901 42.059 -0.127 0.000 1.174 90 L HN 0.112 nan 8.230 nan 0.000 0.434 91 Q N 2.639 122.272 119.800 -0.279 0.000 2.553 91 Q HA 0.557 4.897 4.340 -0.000 0.000 0.293 91 Q C -1.299 174.374 176.000 -0.544 0.000 1.038 91 Q CA -0.830 54.729 55.803 -0.406 0.000 0.777 91 Q CB 3.339 32.005 28.738 -0.120 0.000 1.487 91 Q HN 0.504 nan 8.270 nan 0.000 0.426 92 R N -0.127 119.943 120.500 -0.716 0.000 2.744 92 R HA 0.589 4.929 4.340 -0.000 0.000 0.279 92 R C -0.351 175.939 176.300 -0.016 0.000 0.977 92 R CA -0.215 55.675 56.100 -0.350 0.000 0.906 92 R CB 1.510 31.546 30.300 -0.441 0.000 1.197 92 R HN 0.839 nan 8.270 nan 0.000 0.463 93 T N -0.508 114.071 114.554 0.042 0.000 2.816 93 T HA 0.127 4.477 4.350 -0.000 0.000 0.282 93 T C 1.155 175.930 174.700 0.125 0.000 0.993 93 T CA -0.629 61.541 62.100 0.117 0.000 0.994 93 T CB 1.168 70.125 68.868 0.148 0.000 1.025 93 T HN 0.721 nan 8.240 nan 0.000 0.529 94 K N 0.369 120.849 120.400 0.134 0.000 2.074 94 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 94 K C 0.899 177.545 176.600 0.077 0.000 1.048 94 K CA 1.976 58.323 56.287 0.100 0.000 0.926 94 K CB -0.425 32.125 32.500 0.084 0.000 0.713 94 K HN 0.822 nan 8.250 nan 0.000 0.444 95 D N -1.060 119.396 120.400 0.093 0.000 2.434 95 D HA 0.102 4.742 4.640 -0.000 0.000 0.232 95 D C 0.727 177.011 176.300 -0.027 0.000 1.166 95 D CA 0.480 54.516 54.000 0.059 0.000 0.830 95 D CB 0.019 40.884 40.800 0.109 0.000 0.960 95 D HN 0.378 nan 8.370 nan 0.000 0.497 96 G N 0.640 109.432 108.800 -0.013 0.000 2.160 96 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 96 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 96 G C -0.165 174.633 174.900 -0.170 0.000 1.008 96 G CA -0.179 44.871 45.100 -0.084 0.000 0.724 96 G HN 0.573 nan 8.290 nan 0.000 0.514 97 H N -0.384 118.673 119.070 -0.022 0.000 2.620 97 H HA 0.352 4.908 4.556 -0.000 0.000 0.313 97 H C 1.037 176.319 175.328 -0.076 0.000 1.075 97 H CA -0.297 55.730 56.048 -0.036 0.000 1.397 97 H CB 0.989 30.740 29.762 -0.019 0.000 1.446 97 H HN 0.169 nan 8.280 nan 0.000 0.493 98 L N 4.453 125.684 121.223 0.013 0.000 2.410 98 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 98 L C 0.480 177.330 176.870 -0.033 0.000 1.144 98 L CA -0.224 54.576 54.840 -0.067 0.000 0.863 98 L CB 0.517 42.531 42.059 -0.076 0.000 1.140 98 L HN 0.339 nan 8.230 nan 0.000 0.463 99 V N 0.657 120.523 119.914 -0.080 0.000 3.102 99 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 99 V C -0.226 175.810 176.094 -0.097 0.000 1.135 99 V CA -1.017 61.245 62.300 -0.062 0.000 1.022 99 V CB 1.823 33.611 31.823 -0.058 0.000 1.056 99 V HN 0.739 nan 8.190 nan 0.000 0.436 100 A N 4.002 126.779 122.820 -0.073 0.000 2.276 100 A HA 0.888 5.208 4.320 -0.000 0.000 0.300 100 A C -0.416 177.043 177.584 -0.208 0.000 1.235 100 A CA -0.373 51.569 52.037 -0.158 0.000 0.867 100 A CB 0.283 19.283 19.000 0.000 0.000 1.137 100 A HN 1.496 nan 8.150 nan 0.000 0.527 101 M N 2.150 121.569 119.600 -0.302 0.000 2.389 101 M HA 0.205 4.685 4.480 -0.000 0.000 0.291 101 M C -0.221 176.035 176.300 -0.074 0.000 1.128 101 M CA -0.499 54.724 55.300 -0.129 0.000 0.942 101 M CB 1.398 33.952 32.600 -0.076 0.000 1.783 101 M HN 0.986 nan 8.290 nan 0.000 0.501 102 H N 1.765 120.846 119.070 0.019 0.000 2.307 102 H HA 0.130 4.686 4.556 -0.000 0.000 0.303 102 H C -0.271 175.065 175.328 0.013 0.000 1.073 102 H CA 2.228 58.304 56.048 0.047 0.000 1.338 102 H CB 0.461 30.278 29.762 0.092 0.000 1.389 102 H HN 0.611 nan 8.280 nan 0.000 0.503 103 D N 0.073 120.486 120.400 0.022 0.000 2.354 103 D HA 0.016 4.656 4.640 -0.000 0.000 0.247 103 D C 0.927 177.206 176.300 -0.034 0.000 1.138 103 D CA -0.065 53.913 54.000 -0.036 0.000 0.958 103 D CB 0.689 41.486 40.800 -0.005 0.000 1.144 103 D HN 0.496 nan 8.370 nan 0.000 0.458 104 E N -0.593 119.595 120.200 -0.020 0.000 2.481 104 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 104 E C 0.261 176.877 176.600 0.026 0.000 1.047 104 E CA 0.450 56.867 56.400 0.028 0.000 0.867 104 E CB 0.153 29.855 29.700 0.002 0.000 0.858 104 E HN 0.450 nan 8.360 nan 0.000 0.513 105 T N -1.801 112.747 114.554 -0.010 0.000 2.887 105 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 105 T C 0.980 175.643 174.700 -0.061 0.000 1.021 105 T CA -0.829 61.261 62.100 -0.017 0.000 1.000 105 T CB 2.049 70.893 68.868 -0.040 0.000 1.034 105 T HN -0.073 nan 8.240 nan 0.000 0.467 106 V N -0.153 119.721 119.914 -0.067 0.000 3.461 106 V HA 0.042 4.161 4.120 -0.000 0.000 0.267 106 V C 1.750 177.774 176.094 -0.117 0.000 1.186 106 V CA 0.638 62.860 62.300 -0.131 0.000 1.154 106 V CB -1.517 30.165 31.823 -0.234 0.000 0.802 106 V HN 0.724 nan 8.190 nan 0.000 0.474 107 N N 2.046 120.673 118.700 -0.122 0.000 2.021 107 N HA -0.239 4.501 4.740 -0.000 0.000 0.198 107 N C 1.932 177.352 175.510 -0.150 0.000 1.041 107 N CA 2.565 55.505 53.050 -0.182 0.000 0.862 107 N CB -0.548 37.720 38.487 -0.365 0.000 1.048 107 N HN 0.596 nan 8.380 nan 0.000 0.427 108 R N -0.078 120.301 120.500 -0.202 0.000 2.081 108 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 108 R C 1.053 177.020 176.300 -0.555 0.000 1.131 108 R CA 1.834 57.771 56.100 -0.272 0.000 0.960 108 R CB -0.250 29.896 30.300 -0.257 0.000 0.856 108 R HN 0.481 nan 8.270 nan 0.000 0.436 109 T N -2.561 111.593 114.554 -0.667 0.000 3.134 109 T HA 0.148 4.498 4.350 -0.000 0.000 0.260 109 T C 0.284 174.672 174.700 -0.520 0.000 1.027 109 T CA 0.067 61.456 62.100 -1.186 0.000 0.913 109 T CB 0.363 68.662 68.868 -0.948 0.000 1.046 109 T HN 0.339 nan 8.240 nan 0.000 0.553 110 T N -0.764 113.676 114.554 -0.191 0.000 2.787 110 T HA 0.392 4.742 4.350 -0.000 0.000 0.297 110 T C -0.225 174.526 174.700 0.085 0.000 1.221 110 T CA -0.737 61.366 62.100 0.005 0.000 1.006 110 T CB 1.264 70.100 68.868 -0.054 0.000 1.328 110 T HN 0.028 nan 8.240 nan 0.000 0.509 111 N N -0.088 118.672 118.700 0.101 0.000 2.375 111 N HA 0.281 5.021 4.740 -0.000 0.000 0.220 111 N C 0.466 176.037 175.510 0.101 0.000 1.170 111 N CA -0.316 52.798 53.050 0.107 0.000 0.833 111 N CB 0.045 38.588 38.487 0.093 0.000 1.069 111 N HN 0.918 nan 8.380 nan 0.000 0.479 112 G N -1.112 107.767 108.800 0.132 0.000 2.714 112 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 112 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 112 G C -1.601 173.534 174.900 0.391 0.000 1.308 112 G CA -0.581 44.640 45.100 0.202 0.000 0.964 112 G HN 0.335 nan 8.290 nan 0.000 0.484 113 H N -1.461 117.716 119.070 0.178 0.000 2.821 113 H HA 0.622 5.178 4.556 -0.000 0.000 0.373 113 H C 0.230 175.699 175.328 0.235 0.000 1.165 113 H CA -0.133 56.000 56.048 0.142 0.000 1.154 113 H CB 2.426 32.239 29.762 0.085 0.000 1.765 113 H HN 1.263 nan 8.280 nan 0.000 0.549 114 G N 1.571 110.516 108.800 0.242 0.000 2.381 114 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.672 114 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.672 114 G C -1.493 173.528 174.900 0.201 0.000 1.324 114 G CA -1.111 44.119 45.100 0.216 0.000 0.975 114 G HN 0.435 nan 8.290 nan 0.000 0.593 115 K N 0.341 120.834 120.400 0.156 0.000 2.270 115 K HA 0.408 4.728 4.320 -0.000 0.000 0.276 115 K C 1.662 178.397 176.600 0.225 0.000 1.023 115 K CA -0.275 56.089 56.287 0.129 0.000 0.955 115 K CB 2.017 34.561 32.500 0.073 0.000 0.975 115 K HN 0.339 nan 8.250 nan 0.000 0.471 116 V N 2.300 122.315 119.914 0.168 0.000 2.324 116 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 116 V C 2.260 178.495 176.094 0.234 0.000 1.060 116 V CA 2.352 64.751 62.300 0.165 0.000 1.042 116 V CB -0.902 30.982 31.823 0.102 0.000 0.650 116 V HN 0.912 nan 8.190 nan 0.000 0.450 117 E N -0.245 120.086 120.200 0.218 0.000 2.472 117 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 117 E C 1.053 177.738 176.600 0.143 0.000 1.046 117 E CA 1.152 57.669 56.400 0.195 0.000 0.871 117 E CB -0.241 29.576 29.700 0.196 0.000 0.806 117 E HN 0.558 nan 8.360 nan 0.000 0.533 118 D N -0.184 120.306 120.400 0.150 0.000 2.350 118 D HA 0.030 4.670 4.640 -0.000 0.000 0.213 118 D C -0.485 175.798 176.300 -0.028 0.000 1.031 118 D CA 0.388 54.408 54.000 0.033 0.000 0.861 118 D CB 0.129 40.909 40.800 -0.033 0.000 0.926 118 D HN 0.231 nan 8.370 nan 0.000 0.520 119 Y N 0.609 120.933 120.300 0.039 0.000 2.387 119 Y HA 0.232 4.782 4.550 -0.000 0.000 0.330 119 Y C 1.175 177.100 175.900 0.041 0.000 1.133 119 Y CA -0.879 57.242 58.100 0.035 0.000 1.152 119 Y CB 1.263 39.741 38.460 0.029 0.000 1.215 119 Y HN -0.281 nan 8.280 nan 0.000 0.466 120 T N 0.044 114.713 114.554 0.191 0.000 2.918 120 T HA 0.159 4.509 4.350 -0.000 0.000 0.283 120 T C 0.926 175.706 174.700 0.133 0.000 1.001 120 T CA -0.835 61.350 62.100 0.141 0.000 1.041 120 T CB 1.134 70.060 68.868 0.096 0.000 1.028 120 T HN 0.641 nan 8.240 nan 0.000 0.511 121 L N 0.891 122.175 121.223 0.102 0.000 2.051 121 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 121 L C 2.173 179.032 176.870 -0.017 0.000 1.076 121 L CA 2.061 56.895 54.840 -0.010 0.000 0.758 121 L CB -1.122 40.794 42.059 -0.238 0.000 0.890 121 L HN 0.919 nan 8.230 nan 0.000 0.433 122 D N -0.742 119.661 120.400 0.005 0.000 2.123 122 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 122 D C 1.911 178.239 176.300 0.047 0.000 0.992 122 D CA 1.651 55.658 54.000 0.012 0.000 0.833 122 D CB 0.197 41.010 40.800 0.022 0.000 0.954 122 D HN 0.624 nan 8.370 nan 0.000 0.455 123 E N 0.030 120.290 120.200 0.100 0.000 2.072 123 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 123 E C 2.180 178.891 176.600 0.186 0.000 0.982 123 E CA 0.165 56.668 56.400 0.171 0.000 0.803 123 E CB -0.068 29.776 29.700 0.240 0.000 0.755 123 E HN 0.130 nan 8.360 nan 0.000 0.453 124 L N 1.633 122.937 121.223 0.135 0.000 2.127 124 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 124 L C 1.805 178.634 176.870 -0.068 0.000 1.089 124 L CA 1.648 56.447 54.840 -0.067 0.000 0.757 124 L CB -0.084 41.922 42.059 -0.089 0.000 0.899 124 L HN -0.116 nan 8.230 nan 0.000 0.434 125 K N -0.580 119.803 120.400 -0.030 0.000 2.442 125 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 125 K C 1.853 178.445 176.600 -0.014 0.000 1.042 125 K CA 0.508 56.772 56.287 -0.039 0.000 0.958 125 K CB -0.038 32.438 32.500 -0.039 0.000 0.766 125 K HN 0.471 nan 8.250 nan 0.000 0.474 126 Q N 0.121 119.929 119.800 0.013 0.000 2.269 126 Q HA 0.119 4.459 4.340 -0.000 0.000 0.201 126 Q C 1.071 177.086 176.000 0.025 0.000 0.946 126 Q CA 0.234 56.055 55.803 0.030 0.000 0.877 126 Q CB -0.021 28.753 28.738 0.059 0.000 0.963 126 Q HN 0.291 nan 8.270 nan 0.000 0.472 127 L N 1.645 122.867 121.223 -0.000 0.000 2.479 127 L HA 0.015 4.355 4.340 -0.000 0.000 0.270 127 L C 0.646 177.523 176.870 0.013 0.000 1.236 127 L CA 0.122 54.957 54.840 -0.007 0.000 0.823 127 L CB 0.126 42.133 42.059 -0.087 0.000 1.098 127 L HN 0.021 nan 8.230 nan 0.000 0.500 128 D N 0.720 121.147 120.400 0.046 0.000 2.427 128 D HA 0.331 4.971 4.640 -0.000 0.000 0.226 128 D C 0.055 176.433 176.300 0.131 0.000 1.076 128 D CA -0.347 53.703 54.000 0.084 0.000 0.849 128 D CB 1.848 42.711 40.800 0.105 0.000 1.052 128 D HN 0.560 nan 8.370 nan 0.000 0.515 129 A N 2.633 125.526 122.820 0.123 0.000 2.379 129 A HA 0.414 4.734 4.320 -0.000 0.000 0.236 129 A C 1.351 179.158 177.584 0.370 0.000 1.272 129 A CA 0.462 52.618 52.037 0.198 0.000 0.886 129 A CB 0.406 19.447 19.000 0.069 0.000 0.962 129 A HN 0.576 nan 8.150 nan 0.000 0.504 130 G N -1.417 107.539 108.800 0.260 0.000 2.834 130 G HA2 0.100 4.060 3.960 -0.000 0.000 0.198 130 G HA3 0.100 4.060 3.960 -0.000 0.000 0.198 130 G C 1.490 176.430 174.900 0.066 0.000 1.070 130 G CA 0.984 46.152 45.100 0.114 0.000 0.771 130 G HN 0.340 nan 8.290 nan 0.000 0.601 131 S N 1.237 117.035 115.700 0.164 0.000 2.381 131 S HA -0.206 4.264 4.470 -0.000 0.000 0.230 131 S C 2.016 176.678 174.600 0.104 0.000 1.052 131 S CA 1.911 60.196 58.200 0.142 0.000 1.068 131 S CB -0.599 62.694 63.200 0.155 0.000 0.918 131 S HN 0.752 nan 8.310 nan 0.000 0.448 132 W N 1.138 122.526 121.300 0.145 0.000 2.331 132 W HA -0.218 4.442 4.660 -0.000 0.000 0.291 132 W C 1.786 178.414 176.519 0.183 0.000 1.214 132 W CA 0.884 58.308 57.345 0.131 0.000 1.228 132 W CB -1.230 28.299 29.460 0.114 0.000 1.135 132 W HN 0.330 nan 8.180 nan 0.000 0.537 133 F N 3.350 122.488 119.950 -1.354 0.000 2.146 133 F HA -0.165 4.362 4.527 0.000 0.000 0.298 133 F C 2.216 177.852 175.800 -0.272 0.000 1.096 133 F CA 2.272 59.587 58.000 -1.142 0.000 1.275 133 F CB -0.812 37.542 39.000 -1.078 0.000 1.008 133 F HN -0.267 nan 8.300 nan 0.000 0.480 134 N N 0.885 119.550 118.700 -0.058 0.000 2.104 134 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 134 N C 1.916 177.364 175.510 -0.102 0.000 1.024 134 N CA 1.553 54.597 53.050 -0.009 0.000 0.853 134 N CB -0.590 37.948 38.487 0.085 0.000 1.008 134 N HN 0.380 nan 8.380 nan 0.000 0.424 135 K N 1.245 121.599 120.400 -0.076 0.000 2.097 135 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 135 K C 1.933 178.445 176.600 -0.146 0.000 1.050 135 K CA 1.169 57.419 56.287 -0.062 0.000 0.938 135 K CB 0.077 32.586 32.500 0.015 0.000 0.718 135 K HN 0.028 nan 8.250 nan 0.000 0.442 136 K N -0.708 119.546 120.400 -0.245 0.000 2.186 136 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 136 K C -0.223 175.904 176.600 -0.788 0.000 1.052 136 K CA 0.788 56.797 56.287 -0.463 0.000 0.965 136 K CB 0.282 32.508 32.500 -0.456 0.000 0.746 136 K HN 0.099 nan 8.250 nan 0.000 0.457 137 Y N -0.017 120.045 120.300 -0.395 0.000 2.562 137 Y HA 0.289 4.839 4.550 -0.000 0.000 0.363 137 Y C -2.207 173.528 175.900 -0.276 0.000 0.991 137 Y CA -2.452 55.433 58.100 -0.359 0.000 1.121 137 Y CB 1.374 39.476 38.460 -0.596 0.000 1.159 137 Y HN 0.102 nan 8.280 nan 0.000 0.651 138 P HA -0.258 nan 4.420 nan 0.000 0.217 138 P C 1.350 178.611 177.300 -0.066 0.000 1.148 138 P CA 1.781 64.838 63.100 -0.073 0.000 0.834 138 P CB 0.280 31.936 31.700 -0.074 0.000 0.783 139 K N -2.180 118.147 120.400 -0.121 0.000 2.439 139 K HA -0.104 4.216 4.320 -0.000 0.000 0.197 139 K C 0.754 177.181 176.600 -0.288 0.000 1.041 139 K CA 1.347 57.486 56.287 -0.246 0.000 0.970 139 K CB -0.457 31.814 32.500 -0.382 0.000 0.773 139 K HN 0.147 nan 8.250 nan 0.000 0.479 140 Y N 0.497 120.865 120.300 0.113 0.000 2.500 140 Y HA 0.423 4.973 4.550 -0.000 0.000 0.246 140 Y C 0.799 176.855 175.900 0.259 0.000 1.146 140 Y CA -0.813 57.428 58.100 0.235 0.000 1.230 140 Y CB 0.240 38.944 38.460 0.406 0.000 1.214 140 Y HN 0.123 nan 8.280 nan 0.000 0.526 141 A N 1.560 124.521 122.820 0.235 0.000 2.614 141 A HA 0.266 4.586 4.320 -0.000 0.000 0.231 141 A C 0.359 177.930 177.584 -0.021 0.000 1.076 141 A CA 0.506 52.639 52.037 0.159 0.000 0.767 141 A CB 0.047 19.075 19.000 0.046 0.000 1.012 141 A HN 0.484 nan 8.150 nan 0.000 0.512 142 R N 0.012 120.392 120.500 -0.199 0.000 2.563 142 R HA 0.460 4.800 4.340 -0.000 0.000 0.262 142 R C 0.599 176.734 176.300 -0.275 0.000 1.128 142 R CA 0.103 55.941 56.100 -0.436 0.000 0.969 142 R CB 0.850 30.493 30.300 -1.094 0.000 1.251 142 R HN 1.002 nan 8.270 nan 0.000 0.442 143 A N 1.620 124.353 122.820 -0.144 0.000 1.940 143 A HA -0.173 4.146 4.320 -0.000 0.000 0.219 143 A C 1.653 179.230 177.584 -0.012 0.000 1.176 143 A CA 2.144 54.153 52.037 -0.048 0.000 0.631 143 A CB -0.572 18.410 19.000 -0.031 0.000 0.814 143 A HN 0.823 nan 8.150 nan 0.000 0.446 144 S N -1.533 114.139 115.700 -0.048 0.000 2.474 144 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 144 S C 1.673 176.392 174.600 0.198 0.000 0.997 144 S CA 1.039 59.270 58.200 0.051 0.000 0.949 144 S CB -0.658 62.568 63.200 0.043 0.000 0.766 144 S HN 0.530 nan 8.310 nan 0.000 0.517 145 Y N 1.948 122.269 120.300 0.035 0.000 2.421 145 Y HA 0.273 4.823 4.550 -0.000 0.000 0.292 145 Y C 1.269 177.188 175.900 0.032 0.000 1.136 145 Y CA -0.524 57.588 58.100 0.020 0.000 1.255 145 Y CB -0.763 37.715 38.460 0.030 0.000 0.991 145 Y HN 0.302 nan 8.280 nan 0.000 0.552 146 K N 1.658 122.177 120.400 0.197 0.000 2.448 146 K HA -0.095 4.225 4.320 -0.000 0.000 0.278 146 K C 0.615 177.281 176.600 0.110 0.000 1.009 146 K CA 0.279 56.646 56.287 0.133 0.000 0.995 146 K CB 0.077 32.634 32.500 0.096 0.000 0.917 146 K HN 0.237 nan 8.250 nan 0.000 0.481 147 N N -0.309 118.450 118.700 0.098 0.000 2.741 147 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 147 N C -0.765 174.781 175.510 0.059 0.000 1.115 147 N CA 0.897 53.991 53.050 0.074 0.000 0.724 147 N CB -0.831 37.692 38.487 0.061 0.000 1.090 147 N HN 0.725 nan 8.380 nan 0.000 0.558 148 A N 0.240 123.099 122.820 0.065 0.000 2.445 148 A HA 0.341 4.661 4.320 -0.000 0.000 0.242 148 A C 0.759 178.336 177.584 -0.013 0.000 1.075 148 A CA 0.386 52.437 52.037 0.023 0.000 0.777 148 A CB 0.629 19.629 19.000 -0.001 0.000 1.013 148 A HN 0.113 nan 8.150 nan 0.000 0.493 149 K N 0.793 121.144 120.400 -0.081 0.000 2.166 149 K HA 0.512 4.832 4.320 -0.000 0.000 0.245 149 K C -0.544 175.954 176.600 -0.170 0.000 0.967 149 K CA -0.810 55.406 56.287 -0.118 0.000 0.863 149 K CB 1.515 33.928 32.500 -0.145 0.000 1.107 149 K HN 0.373 nan 8.250 nan 0.000 0.436 150 V N 4.419 124.249 119.914 -0.141 0.000 2.555 150 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 150 V C -1.859 174.125 176.094 -0.183 0.000 1.044 150 V CA -1.125 61.096 62.300 -0.132 0.000 1.026 150 V CB 0.942 32.698 31.823 -0.112 0.000 0.981 150 V HN 0.654 nan 8.190 nan 0.000 0.480 151 P HA 0.350 nan 4.420 nan 0.000 0.293 151 P C -0.555 176.730 177.300 -0.025 0.000 1.291 151 P CA -0.373 62.628 63.100 -0.164 0.000 0.867 151 P CB 1.663 33.299 31.700 -0.106 0.000 1.074 152 T N -0.439 114.113 114.554 -0.003 0.000 2.899 152 T HA 0.155 4.505 4.350 -0.000 0.000 0.284 152 T C 1.255 175.985 174.700 0.050 0.000 1.004 152 T CA -0.683 61.427 62.100 0.017 0.000 1.043 152 T CB 0.524 69.400 68.868 0.014 0.000 1.013 152 T HN 0.205 nan 8.240 nan 0.000 0.518 153 L N 0.890 122.124 121.223 0.019 0.000 2.079 153 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 153 L C 2.027 178.868 176.870 -0.048 0.000 1.081 153 L CA 2.091 56.922 54.840 -0.016 0.000 0.752 153 L CB -1.140 40.892 42.059 -0.044 0.000 0.896 153 L HN 0.943 nan 8.230 nan 0.000 0.433 154 D N -0.664 119.737 120.400 0.002 0.000 2.084 154 D HA -0.218 4.422 4.640 -0.000 0.000 0.194 154 D C 2.026 178.299 176.300 -0.045 0.000 0.990 154 D CA 1.643 55.647 54.000 0.007 0.000 0.826 154 D CB 0.005 40.880 40.800 0.126 0.000 0.971 154 D HN 0.535 nan 8.370 nan 0.000 0.453 155 E N -0.178 120.060 120.200 0.064 0.000 2.085 155 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 155 E C 2.356 179.031 176.600 0.124 0.000 0.994 155 E CA 0.796 57.287 56.400 0.151 0.000 0.801 155 E CB -0.094 29.797 29.700 0.319 0.000 0.743 155 E HN 0.444 nan 8.360 nan 0.000 0.453 156 I N 1.052 121.724 120.570 0.170 0.000 2.113 156 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 156 I C 2.446 178.574 176.117 0.019 0.000 1.070 156 I CA 1.168 62.586 61.300 0.198 0.000 1.332 156 I CB -0.353 37.750 38.000 0.171 0.000 1.044 156 I HN 0.116 nan 8.210 nan 0.000 0.402 157 L N 0.296 121.371 121.223 -0.246 0.000 2.042 157 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 157 L C 2.615 179.254 176.870 -0.387 0.000 1.076 157 L CA 1.415 55.960 54.840 -0.492 0.000 0.749 157 L CB -0.702 40.784 42.059 -0.955 0.000 0.893 157 L HN 0.288 nan 8.230 nan 0.000 0.432 158 E N 0.893 120.851 120.200 -0.403 0.000 2.023 158 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 158 E C 2.286 178.790 176.600 -0.160 0.000 1.003 158 E CA 1.677 57.990 56.400 -0.146 0.000 0.809 158 E CB -0.155 29.521 29.700 -0.039 0.000 0.755 158 E HN 0.189 nan 8.360 nan 0.000 0.449 159 R N -1.310 119.001 120.500 -0.316 0.000 2.070 159 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 159 R C 1.778 177.683 176.300 -0.657 0.000 1.137 159 R CA 1.802 57.536 56.100 -0.610 0.000 0.945 159 R CB -0.352 29.288 30.300 -1.099 0.000 0.845 159 R HN 0.326 nan 8.270 nan 0.000 0.430 160 Y N -0.117 120.153 120.300 -0.051 0.000 2.490 160 Y HA 0.294 4.844 4.550 0.000 0.000 0.281 160 Y C 1.153 177.085 175.900 0.053 0.000 1.174 160 Y CA 0.385 58.461 58.100 -0.040 0.000 1.295 160 Y CB -0.001 38.323 38.460 -0.225 0.000 1.062 160 Y HN 0.387 nan 8.280 nan 0.000 0.522 161 G N 1.557 110.439 108.800 0.137 0.000 2.888 161 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.441 161 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.441 161 G C -1.685 173.363 174.900 0.246 0.000 1.461 161 G CA -0.359 44.837 45.100 0.161 0.000 0.897 161 G HN 0.164 nan 8.290 nan 0.000 0.547 162 P HA 0.016 nan 4.420 nan 0.000 0.242 162 P C 0.803 178.169 177.300 0.110 0.000 1.197 162 P CA 0.798 63.996 63.100 0.162 0.000 0.765 162 P CB 0.103 31.870 31.700 0.112 0.000 0.936 163 N N -0.479 118.326 118.700 0.175 0.000 2.282 163 N HA 0.113 4.852 4.740 -0.000 0.000 0.185 163 N C 0.974 176.661 175.510 0.295 0.000 1.099 163 N CA 0.014 53.203 53.050 0.231 0.000 0.878 163 N CB 0.444 39.029 38.487 0.164 0.000 0.993 163 N HN 0.118 nan 8.380 nan 0.000 0.481 164 A N 0.921 123.846 122.820 0.174 0.000 2.267 164 A HA 0.389 4.709 4.320 -0.000 0.000 0.271 164 A C 0.120 177.577 177.584 -0.211 0.000 1.131 164 A CA -0.105 51.847 52.037 -0.142 0.000 0.818 164 A CB 0.306 18.961 19.000 -0.575 0.000 1.118 164 A HN 0.112 nan 8.150 nan 0.000 0.501 165 N N -0.635 117.748 118.700 -0.529 0.000 2.354 165 N HA 0.497 5.237 4.740 -0.000 0.000 0.287 165 N C -1.896 173.458 175.510 -0.260 0.000 1.016 165 N CA 0.033 52.868 53.050 -0.357 0.000 0.871 165 N CB 1.386 39.400 38.487 -0.788 0.000 1.299 165 N HN 0.539 nan 8.380 nan 0.000 0.482 166 Y N 0.493 120.968 120.300 0.293 0.000 2.409 166 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 166 Y C -0.590 175.470 175.900 0.267 0.000 1.033 166 Y CA -0.871 57.379 58.100 0.250 0.000 1.094 166 Y CB 1.776 40.291 38.460 0.091 0.000 1.210 166 Y HN 0.435 nan 8.280 nan 0.000 0.456 167 Y N 3.819 124.256 120.300 0.228 0.000 2.555 167 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 167 Y C -0.893 175.078 175.900 0.119 0.000 0.984 167 Y CA -0.726 57.402 58.100 0.047 0.000 1.298 167 Y CB 0.490 38.894 38.460 -0.094 0.000 1.094 167 Y HN 0.479 nan 8.280 nan 0.000 0.500 168 I N 3.967 124.641 120.570 0.173 0.000 2.359 168 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 168 I C -0.282 175.896 176.117 0.102 0.000 0.987 168 I CA -0.671 60.708 61.300 0.131 0.000 1.225 168 I CB 1.731 39.766 38.000 0.058 0.000 1.366 168 I HN 0.489 nan 8.210 nan 0.000 0.466 169 E N 4.730 124.989 120.200 0.099 0.000 2.166 169 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 169 E C -0.854 175.764 176.600 0.029 0.000 0.941 169 E CA -0.565 55.873 56.400 0.063 0.000 0.784 169 E CB 1.481 31.225 29.700 0.074 0.000 1.115 169 E HN 0.707 nan 8.360 nan 0.000 0.399 170 T N 1.214 115.786 114.554 0.029 0.000 2.940 170 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 170 T C -0.146 174.595 174.700 0.069 0.000 1.033 170 T CA -0.960 61.161 62.100 0.034 0.000 1.033 170 T CB 1.842 70.725 68.868 0.026 0.000 1.079 170 T HN 0.216 nan 8.240 nan 0.000 0.496 171 K N 0.614 121.073 120.400 0.098 0.000 2.632 171 K HA 0.669 4.989 4.320 -0.000 0.000 0.267 171 K C 0.292 176.946 176.600 0.091 0.000 1.028 171 K CA -0.788 55.569 56.287 0.117 0.000 1.045 171 K CB 0.373 32.974 32.500 0.170 0.000 1.400 171 K HN 0.632 nan 8.250 nan 0.000 0.522 172 S N 2.159 117.897 115.700 0.064 0.000 2.564 172 S HA 0.103 4.573 4.470 -0.000 0.000 0.278 172 S C -1.936 172.684 174.600 0.033 0.000 1.333 172 S CA -0.878 57.343 58.200 0.035 0.000 1.048 172 S CB 0.631 63.835 63.200 0.007 0.000 0.900 172 S HN 0.308 nan 8.310 nan 0.000 0.505 173 P HA -0.121 nan 4.420 nan 0.000 0.234 173 P C 0.833 178.138 177.300 0.008 0.000 1.162 173 P CA 0.794 63.904 63.100 0.018 0.000 0.759 173 P CB 0.061 31.761 31.700 -0.000 0.000 0.813 174 D N -1.647 118.748 120.400 -0.008 0.000 2.379 174 D HA -0.040 4.600 4.640 -0.000 0.000 0.218 174 D C 1.827 178.089 176.300 -0.064 0.000 1.006 174 D CA 0.353 54.336 54.000 -0.029 0.000 0.893 174 D CB -0.826 39.953 40.800 -0.035 0.000 1.019 174 D HN 0.040 nan 8.370 nan 0.000 0.503 175 V N -0.394 119.467 119.914 -0.089 0.000 2.358 175 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 175 V C 0.093 175.978 176.094 -0.350 0.000 1.047 175 V CA 1.173 63.328 62.300 -0.241 0.000 1.035 175 V CB -0.475 31.188 31.823 -0.267 0.000 0.658 175 V HN 0.167 nan 8.190 nan 0.000 0.452 176 Y N 0.632 120.922 120.300 -0.017 0.000 2.584 176 Y HA 0.503 5.053 4.550 -0.000 0.000 0.358 176 Y C -2.509 173.380 175.900 -0.018 0.000 1.028 176 Y CA -3.191 54.899 58.100 -0.017 0.000 1.148 176 Y CB 0.391 38.841 38.460 -0.017 0.000 1.126 176 Y HN 0.252 nan 8.280 nan 0.000 0.658 177 P HA 0.091 nan 4.420 nan 0.000 0.258 177 P C 1.005 178.334 177.300 0.049 0.000 1.172 177 P CA 1.810 64.942 63.100 0.052 0.000 0.762 177 P CB 0.573 32.288 31.700 0.023 0.000 0.764 178 G N 3.161 111.979 108.800 0.029 0.000 2.195 178 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.224 178 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.224 178 G C 0.931 175.833 174.900 0.003 0.000 0.990 178 G CA 0.325 45.431 45.100 0.010 0.000 0.639 178 G HN 0.529 nan 8.290 nan 0.000 0.514 179 M N 0.466 120.078 119.600 0.021 0.000 2.082 179 M HA -0.104 4.376 4.480 -0.000 0.000 0.258 179 M C 2.356 178.646 176.300 -0.017 0.000 1.071 179 M CA 3.044 58.339 55.300 -0.008 0.000 1.103 179 M CB -0.203 32.407 32.600 0.017 0.000 1.307 179 M HN 0.293 nan 8.290 nan 0.000 0.409 180 E N 0.504 120.701 120.200 -0.004 0.000 2.049 180 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 180 E C 1.794 178.383 176.600 -0.018 0.000 1.007 180 E CA 2.104 58.498 56.400 -0.010 0.000 0.809 180 E CB -0.379 29.317 29.700 -0.007 0.000 0.749 180 E HN 0.563 nan 8.360 nan 0.000 0.450 181 E N 0.612 120.801 120.200 -0.018 0.000 2.130 181 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 181 E C 2.088 178.671 176.600 -0.028 0.000 0.998 181 E CA 1.325 57.711 56.400 -0.023 0.000 0.806 181 E CB -0.140 29.547 29.700 -0.023 0.000 0.738 181 E HN 0.334 nan 8.360 nan 0.000 0.459 182 Q N -0.397 119.384 119.800 -0.031 0.000 2.046 182 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 182 Q C 2.206 178.184 176.000 -0.037 0.000 0.975 182 Q CA 0.992 56.772 55.803 -0.039 0.000 0.836 182 Q CB -0.212 28.496 28.738 -0.049 0.000 0.896 182 Q HN 0.221 nan 8.270 nan 0.000 0.428 183 L N 0.948 122.149 121.223 -0.037 0.000 1.970 183 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 183 L C 1.989 178.841 176.870 -0.030 0.000 1.071 183 L CA 1.771 56.589 54.840 -0.036 0.000 0.751 183 L CB -0.711 41.328 42.059 -0.033 0.000 0.889 183 L HN 0.209 nan 8.230 nan 0.000 0.432 184 L N -0.528 120.680 121.223 -0.025 0.000 2.042 184 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 184 L C 2.691 179.544 176.870 -0.029 0.000 1.076 184 L CA 1.318 56.145 54.840 -0.022 0.000 0.749 184 L CB -1.048 41.000 42.059 -0.019 0.000 0.893 184 L HN 0.450 nan 8.230 nan 0.000 0.432 185 A N -1.013 121.788 122.820 -0.033 0.000 1.902 185 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 185 A C 2.550 180.106 177.584 -0.046 0.000 1.181 185 A CA 2.138 54.150 52.037 -0.042 0.000 0.623 185 A CB -0.693 18.282 19.000 -0.041 0.000 0.818 185 A HN 0.351 nan 8.150 nan 0.000 0.443 186 S N -0.583 115.102 115.700 -0.025 0.000 2.356 186 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 186 S C 1.930 176.556 174.600 0.043 0.000 1.032 186 S CA 1.381 59.592 58.200 0.019 0.000 1.005 186 S CB -0.482 62.733 63.200 0.025 0.000 0.867 186 S HN 0.492 nan 8.310 nan 0.000 0.449 187 L N 1.268 122.486 121.223 -0.009 0.000 2.012 187 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 187 L C 2.689 179.537 176.870 -0.037 0.000 1.073 187 L CA 1.755 56.581 54.840 -0.023 0.000 0.748 187 L CB -0.508 41.534 42.059 -0.028 0.000 0.891 187 L HN 0.344 nan 8.230 nan 0.000 0.431 188 K N 0.774 121.139 120.400 -0.058 0.000 2.057 188 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 188 K C 2.248 178.720 176.600 -0.213 0.000 1.049 188 K CA 1.594 57.826 56.287 -0.092 0.000 0.931 188 K CB -0.048 32.411 32.500 -0.068 0.000 0.714 188 K HN 0.126 nan 8.250 nan 0.000 0.440 189 K N -0.020 120.234 120.400 -0.243 0.000 2.074 189 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 189 K C 1.121 177.272 176.600 -0.748 0.000 1.048 189 K CA 1.494 57.521 56.287 -0.433 0.000 0.926 189 K CB -0.117 32.139 32.500 -0.407 0.000 0.713 189 K HN 0.376 nan 8.250 nan 0.000 0.444 190 H N -0.019 118.843 119.070 -0.345 0.000 2.592 190 H HA 0.040 4.596 4.556 0.000 0.000 0.291 190 H C -0.276 174.917 175.328 -0.226 0.000 1.052 190 H CA 0.425 56.293 56.048 -0.301 0.000 1.175 190 H CB -0.047 29.622 29.762 -0.154 0.000 1.378 190 H HN 0.381 nan 8.280 nan 0.000 0.576 191 H N -0.840 118.233 119.070 0.006 0.000 2.921 191 H HA -0.169 4.386 4.556 -0.000 0.000 0.281 191 H C 1.179 176.508 175.328 0.002 0.000 1.165 191 H CA 0.628 56.674 56.048 -0.003 0.000 1.151 191 H CB -1.823 27.933 29.762 -0.010 0.000 1.311 191 H HN 0.404 nan 8.280 nan 0.000 0.361 192 L N 0.227 121.488 121.223 0.063 0.000 2.592 192 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 192 L C 2.221 179.124 176.870 0.054 0.000 1.127 192 L CA 0.221 55.097 54.840 0.060 0.000 0.884 192 L CB 0.175 42.265 42.059 0.052 0.000 1.065 192 L HN 0.159 nan 8.230 nan 0.000 0.457 193 L N -0.362 120.884 121.223 0.038 0.000 2.607 193 L HA 0.068 4.407 4.340 -0.000 0.000 0.228 193 L C 0.765 177.664 176.870 0.048 0.000 1.123 193 L CA -0.289 54.577 54.840 0.043 0.000 0.890 193 L CB -0.202 41.871 42.059 0.025 0.000 1.103 193 L HN 0.314 nan 8.230 nan 0.000 0.468 194 N N 0.598 119.325 118.700 0.044 0.000 2.412 194 N HA -0.138 4.602 4.740 -0.000 0.000 0.258 194 N C 0.747 176.269 175.510 0.021 0.000 1.236 194 N CA 0.444 53.513 53.050 0.033 0.000 0.882 194 N CB 0.542 39.046 38.487 0.027 0.000 1.066 194 N HN -0.023 nan 8.380 nan 0.000 0.465 195 N N 2.473 121.173 118.700 0.001 0.000 2.132 195 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 195 N C 1.216 176.715 175.510 -0.018 0.000 1.015 195 N CA 1.081 54.108 53.050 -0.039 0.000 0.864 195 N CB -0.228 38.197 38.487 -0.104 0.000 1.006 195 N HN 0.620 nan 8.380 nan 0.000 0.430 196 N N 0.599 119.295 118.700 -0.006 0.000 2.025 196 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 196 N C 1.233 176.771 175.510 0.046 0.000 1.044 196 N CA 1.150 54.206 53.050 0.010 0.000 0.851 196 N CB 0.098 38.584 38.487 -0.001 0.000 1.036 196 N HN 0.129 nan 8.380 nan 0.000 0.422 197 K N 1.225 121.637 120.400 0.019 0.000 2.103 197 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 197 K C 2.234 178.946 176.600 0.185 0.000 1.048 197 K CA 0.612 56.920 56.287 0.035 0.000 0.930 197 K CB -0.668 31.782 32.500 -0.083 0.000 0.716 197 K HN 0.349 nan 8.250 nan 0.000 0.444 198 L N 1.226 122.516 121.223 0.112 0.000 2.046 198 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 198 L C 2.111 179.044 176.870 0.106 0.000 1.077 198 L CA 1.453 56.362 54.840 0.115 0.000 0.747 198 L CB -0.360 41.748 42.059 0.081 0.000 0.896 198 L HN 0.267 nan 8.230 nan 0.000 0.432 199 K N -1.223 119.222 120.400 0.075 0.000 2.487 199 K HA 0.033 4.353 4.320 -0.000 0.000 0.192 199 K C 0.762 177.411 176.600 0.083 0.000 1.027 199 K CA 0.337 56.660 56.287 0.061 0.000 1.054 199 K CB -0.059 32.454 32.500 0.023 0.000 0.824 199 K HN 0.182 nan 8.250 nan 0.000 0.510 200 N N 0.884 119.664 118.700 0.133 0.000 2.230 200 N HA 0.054 4.794 4.740 -0.000 0.000 0.202 200 N C 0.600 176.140 175.510 0.050 0.000 1.119 200 N CA 0.699 53.820 53.050 0.118 0.000 0.851 200 N CB 1.188 39.804 38.487 0.214 0.000 0.990 200 N HN 0.490 nan 8.380 nan 0.000 0.497 201 G N 0.566 109.430 108.800 0.107 0.000 2.148 201 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.254 201 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.254 201 G C 0.752 175.737 174.900 0.142 0.000 0.981 201 G CA 0.239 45.419 45.100 0.134 0.000 0.670 201 G HN 0.497 nan 8.290 nan 0.000 0.528 202 H N -1.043 118.111 119.070 0.139 0.000 2.518 202 H HA 0.156 4.712 4.556 0.000 0.000 0.289 202 H C 0.794 176.286 175.328 0.274 0.000 1.051 202 H CA 1.681 57.826 56.048 0.162 0.000 1.280 202 H CB 0.404 30.251 29.762 0.142 0.000 1.380 202 H HN 0.336 nan 8.280 nan 0.000 0.566 203 V N 2.131 122.235 119.914 0.316 0.000 2.623 203 V HA 0.240 4.360 4.120 -0.000 0.000 0.304 203 V C -0.382 175.746 176.094 0.057 0.000 1.054 203 V CA -0.572 61.857 62.300 0.215 0.000 0.882 203 V CB 2.533 34.447 31.823 0.151 0.000 1.002 203 V HN 0.116 nan 8.190 nan 0.000 0.424 204 M N 5.902 125.429 119.600 -0.122 0.000 2.124 204 M HA 0.542 5.022 4.480 -0.000 0.000 0.280 204 M C -1.031 175.024 176.300 -0.408 0.000 0.954 204 M CA -0.128 54.916 55.300 -0.427 0.000 0.958 204 M CB 1.896 33.844 32.600 -1.086 0.000 1.611 204 M HN 0.438 nan 8.290 nan 0.000 0.449 205 I N 4.069 124.518 120.570 -0.203 0.000 2.331 205 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 205 I C 0.345 176.409 176.117 -0.088 0.000 0.998 205 I CA -0.399 60.839 61.300 -0.103 0.000 1.267 205 I CB 1.369 39.349 38.000 -0.032 0.000 1.386 205 I HN 0.633 nan 8.210 nan 0.000 0.476 206 Q N 5.165 124.950 119.800 -0.025 0.000 2.348 206 Q HA 0.799 5.139 4.340 -0.000 0.000 0.271 206 Q C -1.048 174.934 176.000 -0.029 0.000 1.067 206 Q CA -0.775 55.033 55.803 0.010 0.000 0.839 206 Q CB 2.716 31.554 28.738 0.168 0.000 1.354 206 Q HN 0.515 nan 8.270 nan 0.000 0.447 207 S N 0.298 115.939 115.700 -0.099 0.000 2.586 207 S HA 0.385 4.855 4.470 -0.000 0.000 0.277 207 S C -1.139 173.368 174.600 -0.156 0.000 1.131 207 S CA -0.579 57.566 58.200 -0.092 0.000 0.848 207 S CB 0.747 63.952 63.200 0.007 0.000 1.091 207 S HN 0.636 nan 8.310 nan 0.000 0.453 208 F N 1.842 121.794 119.950 0.004 0.000 2.569 208 F HA 0.301 4.828 4.527 -0.000 0.000 0.295 208 F C 1.796 177.613 175.800 0.028 0.000 1.115 208 F CA 0.497 58.506 58.000 0.014 0.000 1.450 208 F CB 0.301 39.299 39.000 -0.003 0.000 1.107 208 F HN 0.473 nan 8.300 nan 0.000 0.563 209 S N 0.765 116.574 115.700 0.182 0.000 2.400 209 S HA 0.041 4.511 4.470 -0.000 0.000 0.295 209 S C 1.091 175.723 174.600 0.052 0.000 1.113 209 S CA -0.617 57.644 58.200 0.102 0.000 1.064 209 S CB -0.011 63.232 63.200 0.072 0.000 0.990 209 S HN 0.207 nan 8.310 nan 0.000 0.502 210 D N 3.635 124.062 120.400 0.045 0.000 2.182 210 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 210 D C 1.470 177.682 176.300 -0.146 0.000 0.986 210 D CA 1.054 55.044 54.000 -0.017 0.000 0.847 210 D CB 0.196 41.003 40.800 0.012 0.000 0.942 210 D HN 0.628 nan 8.370 nan 0.000 0.467 211 E N 0.842 120.995 120.200 -0.079 0.000 2.051 211 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 211 E C 2.037 178.587 176.600 -0.083 0.000 0.991 211 E CA 0.820 57.167 56.400 -0.088 0.000 0.799 211 E CB -0.338 29.336 29.700 -0.043 0.000 0.748 211 E HN -0.007 nan 8.360 nan 0.000 0.449 212 S N -0.836 114.838 115.700 -0.042 0.000 2.368 212 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 212 S C 1.913 176.489 174.600 -0.039 0.000 1.030 212 S CA 1.137 59.323 58.200 -0.023 0.000 0.999 212 S CB -0.277 62.929 63.200 0.010 0.000 0.844 212 S HN 0.278 nan 8.310 nan 0.000 0.459 213 L N 0.933 122.123 121.223 -0.054 0.000 2.027 213 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 213 L C 2.744 179.539 176.870 -0.124 0.000 1.074 213 L CA 1.330 56.145 54.840 -0.042 0.000 0.745 213 L CB -0.516 41.569 42.059 0.044 0.000 0.898 213 L HN 0.259 nan 8.230 nan 0.000 0.433 214 K N 0.321 120.526 120.400 -0.325 0.000 2.097 214 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 214 K C 2.134 178.670 176.600 -0.107 0.000 1.049 214 K CA 1.261 57.352 56.287 -0.326 0.000 0.933 214 K CB -0.138 32.102 32.500 -0.432 0.000 0.717 214 K HN 0.243 nan 8.250 nan 0.000 0.442 215 K N 1.433 121.780 120.400 -0.088 0.000 2.026 215 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 215 K C 2.070 178.654 176.600 -0.027 0.000 1.048 215 K CA 1.162 57.419 56.287 -0.050 0.000 0.929 215 K CB -0.060 32.416 32.500 -0.041 0.000 0.713 215 K HN 0.040 nan 8.250 nan 0.000 0.439 216 I N 0.286 120.851 120.570 -0.009 0.000 2.252 216 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 216 I C 2.450 178.587 176.117 0.033 0.000 1.102 216 I CA 1.350 62.656 61.300 0.010 0.000 1.385 216 I CB -0.420 37.595 38.000 0.025 0.000 1.064 216 I HN 0.341 nan 8.210 nan 0.000 0.414 217 H N 1.297 120.341 119.070 -0.042 0.000 2.387 217 H HA -0.109 4.447 4.556 0.000 0.000 0.299 217 H C 2.369 177.668 175.328 -0.048 0.000 1.090 217 H CA 1.744 57.777 56.048 -0.026 0.000 1.332 217 H CB 0.051 29.817 29.762 0.006 0.000 1.386 217 H HN 0.099 nan 8.280 nan 0.000 0.516 218 R N -0.326 120.129 120.500 -0.075 0.000 2.066 218 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 218 R C 2.485 178.703 176.300 -0.138 0.000 1.131 218 R CA 1.598 57.623 56.100 -0.125 0.000 0.955 218 R CB -0.200 30.061 30.300 -0.065 0.000 0.851 218 R HN 0.466 nan 8.270 nan 0.000 0.432 219 Q N 0.115 119.858 119.800 -0.094 0.000 2.170 219 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 219 Q C -0.201 175.736 176.000 -0.104 0.000 0.976 219 Q CA 1.021 56.775 55.803 -0.082 0.000 0.858 219 Q CB 0.328 29.035 28.738 -0.052 0.000 0.907 219 Q HN 0.040 nan 8.270 nan 0.000 0.433 220 N N -0.445 118.178 118.700 -0.129 0.000 2.747 220 N HA 0.025 4.765 4.740 -0.000 0.000 0.262 220 N C -0.583 174.806 175.510 -0.203 0.000 1.261 220 N CA -0.105 52.856 53.050 -0.148 0.000 0.809 220 N CB 0.950 39.403 38.487 -0.057 0.000 1.450 220 N HN 0.224 nan 8.380 nan 0.000 0.560 221 K N 1.141 121.304 120.400 -0.394 0.000 2.442 221 K HA -0.055 4.265 4.320 -0.000 0.000 0.198 221 K C 0.358 176.882 176.600 -0.126 0.000 1.042 221 K CA 1.112 57.121 56.287 -0.464 0.000 0.958 221 K CB -0.097 32.076 32.500 -0.545 0.000 0.766 221 K HN 0.546 nan 8.250 nan 0.000 0.474 222 H N 0.225 119.290 119.070 -0.008 0.000 2.548 222 H HA 0.141 4.697 4.556 -0.000 0.000 0.265 222 H C -0.229 175.126 175.328 0.045 0.000 0.969 222 H CA -0.588 55.476 56.048 0.027 0.000 1.155 222 H CB 0.628 30.398 29.762 0.013 0.000 1.394 222 H HN -0.089 nan 8.280 nan 0.000 0.570 223 V N 3.364 123.370 119.914 0.153 0.000 2.432 223 V HA 0.107 4.227 4.120 -0.000 0.000 0.271 223 V C -2.025 174.128 176.094 0.098 0.000 1.046 223 V CA -1.916 60.449 62.300 0.108 0.000 0.945 223 V CB 1.126 32.992 31.823 0.073 0.000 0.992 223 V HN 0.067 nan 8.190 nan 0.000 0.471 224 P HA 0.209 nan 4.420 nan 0.000 0.267 224 P C -0.758 176.533 177.300 -0.014 0.000 1.205 224 P CA 0.251 63.362 63.100 0.018 0.000 0.765 224 P CB 0.386 32.083 31.700 -0.005 0.000 0.828 225 L N 3.180 124.400 121.223 -0.005 0.000 2.346 225 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 225 L C -0.440 176.416 176.870 -0.023 0.000 1.007 225 L CA -1.120 53.718 54.840 -0.002 0.000 0.818 225 L CB 2.152 44.253 42.059 0.070 0.000 1.284 225 L HN 0.029 nan 8.230 nan 0.000 0.424 226 V N 1.892 121.790 119.914 -0.027 0.000 2.483 226 V HA 0.315 4.435 4.120 -0.000 0.000 0.297 226 V C -0.261 175.825 176.094 -0.012 0.000 1.027 226 V CA -0.828 61.465 62.300 -0.011 0.000 0.855 226 V CB 1.844 33.693 31.823 0.042 0.000 0.995 226 V HN 0.607 nan 8.190 nan 0.000 0.424 227 K N 5.597 125.977 120.400 -0.033 0.000 2.285 227 K HA 0.470 4.790 4.320 -0.000 0.000 0.286 227 K C -0.859 175.671 176.600 -0.116 0.000 1.072 227 K CA 0.023 56.282 56.287 -0.046 0.000 0.913 227 K CB 0.423 32.898 32.500 -0.041 0.000 1.067 227 K HN 0.634 nan 8.250 nan 0.000 0.479 228 L N 5.238 126.299 121.223 -0.270 0.000 2.281 228 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 228 L C -0.394 176.386 176.870 -0.150 0.000 1.074 228 L CA -1.065 53.447 54.840 -0.546 0.000 0.817 228 L CB 1.225 42.298 42.059 -1.644 0.000 1.168 228 L HN 0.378 nan 8.230 nan 0.000 0.434 229 V N 2.579 122.582 119.914 0.148 0.000 2.539 229 V HA 0.242 4.362 4.120 -0.000 0.000 0.292 229 V C 0.229 176.650 176.094 0.546 0.000 1.045 229 V CA -0.636 61.882 62.300 0.363 0.000 0.945 229 V CB 1.922 33.888 31.823 0.239 0.000 0.993 229 V HN 0.663 nan 8.190 nan 0.000 0.464 230 D N 1.770 122.427 120.400 0.428 0.000 2.423 230 D HA 0.181 4.821 4.640 -0.000 0.000 0.255 230 D C -0.026 176.364 176.300 0.150 0.000 1.174 230 D CA -0.629 53.556 54.000 0.308 0.000 1.008 230 D CB 1.226 42.082 40.800 0.093 0.000 1.101 230 D HN 0.434 nan 8.370 nan 0.000 0.516 231 K N -0.037 120.414 120.400 0.086 0.000 2.419 231 K HA 0.253 4.573 4.320 -0.000 0.000 0.282 231 K C 0.695 177.267 176.600 -0.046 0.000 1.056 231 K CA 0.934 57.210 56.287 -0.018 0.000 1.035 231 K CB -0.230 32.250 32.500 -0.033 0.000 0.921 231 K HN 0.546 nan 8.250 nan 0.000 0.472 232 G N 3.544 112.295 108.800 -0.081 0.000 2.284 232 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.247 232 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.247 232 G C 0.986 175.814 174.900 -0.120 0.000 1.012 232 G CA 0.513 45.559 45.100 -0.090 0.000 0.618 232 G HN 0.696 nan 8.290 nan 0.000 0.521 233 E N 0.137 120.272 120.200 -0.108 0.000 2.204 233 E HA -0.024 4.325 4.350 -0.000 0.000 0.194 233 E C 2.438 178.735 176.600 -0.505 0.000 0.989 233 E CA 1.338 57.633 56.400 -0.174 0.000 0.824 233 E CB -0.166 29.528 29.700 -0.011 0.000 0.756 233 E HN 0.595 nan 8.360 nan 0.000 0.477 234 L N 1.222 122.194 121.223 -0.418 0.000 2.013 234 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 234 L C 2.030 178.555 176.870 -0.576 0.000 1.073 234 L CA 1.967 56.468 54.840 -0.565 0.000 0.753 234 L CB -0.663 41.249 42.059 -0.245 0.000 0.890 234 L HN 0.114 nan 8.230 nan 0.000 0.432 235 Q N -0.298 119.308 119.800 -0.323 0.000 2.020 235 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 235 Q C 2.201 178.075 176.000 -0.210 0.000 0.982 235 Q CA 2.034 57.717 55.803 -0.201 0.000 0.838 235 Q CB -0.623 28.041 28.738 -0.123 0.000 0.899 235 Q HN 0.613 nan 8.270 nan 0.000 0.423 236 Q N -0.197 119.465 119.800 -0.230 0.000 2.268 236 Q HA -0.180 4.160 4.340 -0.000 0.000 0.213 236 Q C -0.209 175.791 176.000 0.000 0.000 0.995 236 Q CA 1.222 56.955 55.803 -0.117 0.000 0.901 236 Q CB -0.530 28.159 28.738 -0.081 0.000 0.921 236 Q HN 0.475 nan 8.270 nan 0.000 0.421 237 F N 0.739 120.710 119.950 0.036 0.000 2.458 237 F HA 0.387 4.914 4.527 -0.000 0.000 0.336 237 F C 0.224 176.058 175.800 0.057 0.000 1.114 237 F CA -1.976 56.050 58.000 0.044 0.000 0.987 237 F CB 0.577 39.605 39.000 0.046 0.000 1.130 237 F HN -0.107 nan 8.300 nan 0.000 0.458 238 N N 0.991 119.865 118.700 0.290 0.000 2.240 238 N HA 0.001 4.741 4.740 -0.000 0.000 0.250 238 N C 0.193 175.839 175.510 0.226 0.000 1.316 238 N CA 0.134 53.309 53.050 0.208 0.000 0.894 238 N CB 0.250 38.822 38.487 0.141 0.000 1.101 238 N HN 0.615 nan 8.380 nan 0.000 0.491 239 D N -1.767 118.746 120.400 0.188 0.000 2.149 239 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 239 D C 1.654 178.020 176.300 0.110 0.000 0.972 239 D CA 0.987 55.094 54.000 0.178 0.000 0.835 239 D CB -0.412 40.497 40.800 0.181 0.000 0.966 239 D HN 0.684 nan 8.370 nan 0.000 0.476 240 Q N 0.419 120.271 119.800 0.087 0.000 2.084 240 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 240 Q C 2.152 178.172 176.000 0.033 0.000 0.978 240 Q CA 1.290 57.125 55.803 0.052 0.000 0.844 240 Q CB 0.129 28.895 28.738 0.048 0.000 0.898 240 Q HN 0.009 nan 8.270 nan 0.000 0.426 241 R N 0.353 120.879 120.500 0.043 0.000 2.070 241 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 241 R C 2.322 178.581 176.300 -0.067 0.000 1.137 241 R CA 1.691 57.770 56.100 -0.035 0.000 0.945 241 R CB -0.615 29.661 30.300 -0.040 0.000 0.845 241 R HN 0.341 nan 8.270 nan 0.000 0.430 242 L N 0.595 121.844 121.223 0.042 0.000 2.042 242 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 242 L C 2.415 179.312 176.870 0.046 0.000 1.076 242 L CA 1.345 56.264 54.840 0.131 0.000 0.749 242 L CB -0.621 41.589 42.059 0.251 0.000 0.893 242 L HN 0.146 nan 8.230 nan 0.000 0.432 243 K N 0.669 121.066 120.400 -0.004 0.000 2.074 243 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 243 K C 1.929 178.471 176.600 -0.097 0.000 1.048 243 K CA 1.964 58.211 56.287 -0.066 0.000 0.926 243 K CB -0.393 32.092 32.500 -0.025 0.000 0.713 243 K HN 0.643 nan 8.250 nan 0.000 0.444 244 E N 0.450 120.610 120.200 -0.067 0.000 2.076 244 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 244 E C 2.205 178.692 176.600 -0.189 0.000 0.979 244 E CA 0.620 56.987 56.400 -0.055 0.000 0.807 244 E CB -0.442 29.268 29.700 0.016 0.000 0.761 244 E HN 0.191 nan 8.360 nan 0.000 0.454 245 I N 1.255 121.672 120.570 -0.255 0.000 2.208 245 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 245 I C 2.791 178.495 176.117 -0.687 0.000 1.097 245 I CA 1.323 62.269 61.300 -0.591 0.000 1.363 245 I CB -0.254 37.603 38.000 -0.238 0.000 1.051 245 I HN 0.069 nan 8.210 nan 0.000 0.413 246 R N 1.406 121.704 120.500 -0.336 0.000 2.293 246 R HA -0.120 4.220 4.340 -0.000 0.000 0.219 246 R C 2.216 178.270 176.300 -0.410 0.000 1.091 246 R CA 1.519 57.325 56.100 -0.491 0.000 1.004 246 R CB -0.518 29.359 30.300 -0.704 0.000 0.865 246 R HN 0.491 nan 8.270 nan 0.000 0.469 247 S N -1.077 114.411 115.700 -0.353 0.000 2.489 247 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 247 S C 1.344 175.811 174.600 -0.223 0.000 0.995 247 S CA 0.651 58.736 58.200 -0.192 0.000 0.934 247 S CB -0.375 62.798 63.200 -0.045 0.000 0.771 247 S HN 0.622 nan 8.310 nan 0.000 0.522 248 Y N -0.352 119.750 120.300 -0.329 0.000 2.425 248 Y HA 0.777 5.327 4.550 -0.000 0.000 0.261 248 Y C 0.437 176.080 175.900 -0.429 0.000 1.084 248 Y CA -0.845 56.844 58.100 -0.686 0.000 1.248 248 Y CB -0.013 38.129 38.460 -0.529 0.000 1.270 248 Y HN 0.344 nan 8.280 nan 0.000 0.524 249 A N 1.286 123.862 122.820 -0.407 0.000 2.330 249 A HA 0.571 4.891 4.320 -0.000 0.000 0.313 249 A C 0.198 177.716 177.584 -0.110 0.000 1.124 249 A CA -0.548 51.389 52.037 -0.166 0.000 0.774 249 A CB 0.744 19.671 19.000 -0.122 0.000 1.198 249 A HN 0.382 nan 8.150 nan 0.000 0.465 250 I N 2.332 122.852 120.570 -0.083 0.000 2.617 250 I HA 0.203 4.373 4.170 -0.000 0.000 0.256 250 I C 0.963 177.099 176.117 0.032 0.000 1.167 250 I CA 1.149 62.384 61.300 -0.108 0.000 1.469 250 I CB -0.122 37.796 38.000 -0.137 0.000 1.098 250 I HN 0.570 nan 8.210 nan 0.000 0.436 251 G N 0.213 109.044 108.800 0.052 0.000 2.498 251 G HA2 0.585 4.545 3.960 -0.000 0.000 0.312 251 G HA3 0.585 4.545 3.960 -0.000 0.000 0.312 251 G C -1.988 172.890 174.900 -0.037 0.000 1.230 251 G CA -0.485 44.631 45.100 0.027 0.000 0.968 251 G HN 0.080 nan 8.290 nan 0.000 0.481 252 L N 0.816 121.921 121.223 -0.197 0.000 2.409 252 L HA 0.771 5.111 4.340 -0.000 0.000 0.272 252 L C 0.169 176.970 176.870 -0.116 0.000 0.980 252 L CA -0.505 54.137 54.840 -0.331 0.000 0.826 252 L CB 2.099 43.639 42.059 -0.865 0.000 1.268 252 L HN 0.668 nan 8.230 nan 0.000 0.407 253 G N 5.606 114.402 108.800 -0.007 0.000 3.205 253 G HA2 0.552 4.512 3.960 -0.000 0.000 0.343 253 G HA3 0.552 4.512 3.960 -0.000 0.000 0.343 253 G C -2.945 172.090 174.900 0.226 0.000 1.305 253 G CA -0.968 44.228 45.100 0.160 0.000 1.120 253 G HN 0.417 nan 8.290 nan 0.000 0.472 254 P HA 0.210 nan 4.420 nan 0.000 0.281 254 P C -0.648 176.602 177.300 -0.082 0.000 1.264 254 P CA -0.565 62.629 63.100 0.157 0.000 0.824 254 P CB 1.874 33.590 31.700 0.025 0.000 1.092 255 D N 0.906 121.084 120.400 -0.370 0.000 2.458 255 D HA -0.100 4.540 4.640 -0.000 0.000 0.243 255 D C 1.104 177.134 176.300 -0.449 0.000 1.146 255 D CA 0.029 53.461 54.000 -0.947 0.000 0.877 255 D CB 0.355 40.825 40.800 -0.551 0.000 1.176 255 D HN 0.391 nan 8.370 nan 0.000 0.461 256 Y N 2.019 122.072 120.300 -0.411 0.000 2.315 256 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 256 Y C 2.114 177.959 175.900 -0.091 0.000 1.154 256 Y CA 1.823 59.821 58.100 -0.169 0.000 1.229 256 Y CB -1.100 37.279 38.460 -0.135 0.000 0.980 256 Y HN 0.372 nan 8.280 nan 0.000 0.540 257 T N -3.021 111.045 114.554 -0.813 0.000 2.962 257 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 257 T C 1.133 175.703 174.700 -0.217 0.000 1.088 257 T CA 1.270 63.035 62.100 -0.559 0.000 1.127 257 T CB -0.462 68.046 68.868 -0.600 0.000 0.883 257 T HN 0.443 nan 8.240 nan 0.000 0.493 258 D N 0.758 121.049 120.400 -0.181 0.000 2.355 258 D HA 0.226 4.866 4.640 -0.000 0.000 0.218 258 D C 0.585 176.868 176.300 -0.028 0.000 1.004 258 D CA 0.096 54.035 54.000 -0.102 0.000 0.880 258 D CB 0.079 40.808 40.800 -0.119 0.000 0.911 258 D HN 0.440 nan 8.370 nan 0.000 0.528 259 L N 0.868 122.115 121.223 0.040 0.000 2.395 259 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 259 L C 0.690 177.675 176.870 0.192 0.000 1.133 259 L CA -0.021 54.902 54.840 0.138 0.000 0.812 259 L CB 1.328 43.537 42.059 0.250 0.000 1.125 259 L HN -0.044 nan 8.230 nan 0.000 0.452 260 T N -2.688 111.866 114.554 -0.001 0.000 2.894 260 T HA 0.165 4.515 4.350 -0.000 0.000 0.309 260 T C 0.446 174.705 174.700 -0.735 0.000 1.208 260 T CA -0.806 61.093 62.100 -0.334 0.000 1.016 260 T CB 1.759 70.529 68.868 -0.163 0.000 1.192 260 T HN 0.706 nan 8.240 nan 0.000 0.491 261 E N 0.669 120.096 120.200 -1.288 0.000 2.147 261 E HA -0.345 4.005 4.350 -0.000 0.000 0.199 261 E C 1.749 178.255 176.600 -0.156 0.000 1.005 261 E CA 2.471 58.438 56.400 -0.722 0.000 0.810 261 E CB -0.066 29.373 29.700 -0.433 0.000 0.736 261 E HN 0.757 nan 8.360 nan 0.000 0.460 262 Q N 0.831 120.524 119.800 -0.178 0.000 1.994 262 Q HA -0.195 4.144 4.340 -0.000 0.000 0.198 262 Q C 1.827 177.870 176.000 0.071 0.000 0.976 262 Q CA 1.852 57.619 55.803 -0.060 0.000 0.828 262 Q CB -0.824 27.865 28.738 -0.082 0.000 0.894 262 Q HN 0.340 nan 8.270 nan 0.000 0.432 263 N N 0.474 119.197 118.700 0.038 0.000 2.149 263 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 263 N C 1.453 177.043 175.510 0.133 0.000 1.019 263 N CA 2.027 55.144 53.050 0.111 0.000 0.857 263 N CB -1.141 37.380 38.487 0.056 0.000 0.997 263 N HN 0.302 nan 8.380 nan 0.000 0.426 264 T N -0.044 114.569 114.554 0.098 0.000 2.684 264 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 264 T C 1.369 176.087 174.700 0.030 0.000 1.036 264 T CA 1.795 63.945 62.100 0.083 0.000 1.148 264 T CB -0.516 68.448 68.868 0.160 0.000 0.863 264 T HN 0.390 nan 8.240 nan 0.000 0.436 265 H N -0.307 118.791 119.070 0.047 0.000 2.353 265 H HA -0.046 4.510 4.556 0.000 0.000 0.300 265 H C 2.231 177.637 175.328 0.130 0.000 1.090 265 H CA 1.749 57.880 56.048 0.139 0.000 1.327 265 H CB -0.440 29.498 29.762 0.292 0.000 1.383 265 H HN 0.395 nan 8.280 nan 0.000 0.508 266 H N 0.503 119.678 119.070 0.174 0.000 2.290 266 H HA -0.111 4.445 4.556 0.000 0.000 0.298 266 H C 2.154 177.530 175.328 0.079 0.000 1.087 266 H CA 1.819 57.943 56.048 0.126 0.000 1.291 266 H CB -0.586 29.235 29.762 0.100 0.000 1.369 266 H HN 0.255 nan 8.280 nan 0.000 0.492 267 L N -0.043 121.149 121.223 -0.051 0.000 2.012 267 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 267 L C 2.629 179.444 176.870 -0.092 0.000 1.073 267 L CA 1.503 56.320 54.840 -0.039 0.000 0.748 267 L CB -0.450 41.596 42.059 -0.022 0.000 0.891 267 L HN 0.196 nan 8.230 nan 0.000 0.431 268 K N -0.000 120.181 120.400 -0.364 0.000 2.103 268 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 268 K C 1.693 177.887 176.600 -0.676 0.000 1.048 268 K CA 1.337 57.112 56.287 -0.854 0.000 0.930 268 K CB -0.564 30.687 32.500 -2.082 0.000 0.716 268 K HN 0.387 nan 8.250 nan 0.000 0.444 269 D N 0.682 120.951 120.400 -0.218 0.000 2.144 269 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 269 D C 1.728 178.041 176.300 0.021 0.000 0.978 269 D CA 0.669 54.761 54.000 0.152 0.000 0.833 269 D CB 0.023 40.996 40.800 0.289 0.000 0.961 269 D HN 0.164 nan 8.370 nan 0.000 0.470 270 L N -0.090 121.072 121.223 -0.100 0.000 2.675 270 L HA 0.070 4.410 4.340 -0.000 0.000 0.238 270 L C 1.500 178.209 176.870 -0.268 0.000 1.155 270 L CA 0.437 55.171 54.840 -0.176 0.000 0.881 270 L CB -0.293 41.632 42.059 -0.224 0.000 1.008 270 L HN 0.130 nan 8.230 nan 0.000 0.443 271 G N -1.068 107.650 108.800 -0.137 0.000 2.176 271 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 271 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 271 G C 0.168 175.050 174.900 -0.030 0.000 0.979 271 G CA -0.453 44.660 45.100 0.022 0.000 0.641 271 G HN 0.143 nan 8.290 nan 0.000 0.530 272 F N 0.340 120.242 119.950 -0.079 0.000 2.403 272 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 272 F C 1.265 176.980 175.800 -0.141 0.000 1.176 272 F CA -0.603 57.316 58.000 -0.134 0.000 1.206 272 F CB 0.622 39.527 39.000 -0.160 0.000 1.235 272 F HN -0.037 nan 8.300 nan 0.000 0.565 273 I N 2.074 122.710 120.570 0.111 0.000 2.378 273 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 273 I C -1.146 174.886 176.117 -0.141 0.000 0.992 273 I CA -0.797 60.475 61.300 -0.047 0.000 1.154 273 I CB 1.641 39.570 38.000 -0.119 0.000 1.315 273 I HN 0.063 nan 8.210 nan 0.000 0.448 274 V N 5.948 125.805 119.914 -0.094 0.000 2.417 274 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 274 V C -0.521 175.667 176.094 0.157 0.000 1.024 274 V CA -0.536 61.741 62.300 -0.038 0.000 0.861 274 V CB 1.235 33.060 31.823 0.003 0.000 0.985 274 V HN 0.666 nan 8.190 nan 0.000 0.436 275 H N 5.237 124.379 119.070 0.120 0.000 2.569 275 H HA 0.286 4.842 4.556 -0.000 0.000 0.247 275 H C -2.572 172.938 175.328 0.304 0.000 1.346 275 H CA -1.898 54.233 56.048 0.137 0.000 1.502 275 H CB 1.659 31.445 29.762 0.039 0.000 1.512 275 H HN 0.492 nan 8.280 nan 0.000 0.502 276 P HA -0.104 nan 4.420 nan 0.000 0.268 276 P C -0.802 176.718 177.300 0.366 0.000 1.208 276 P CA 0.109 63.367 63.100 0.263 0.000 0.777 276 P CB 0.874 32.682 31.700 0.180 0.000 0.875 277 Y N -2.264 118.118 120.300 0.136 0.000 2.409 277 Y HA 0.520 5.070 4.550 0.000 0.000 0.339 277 Y C 0.212 176.123 175.900 0.018 0.000 1.033 277 Y CA -1.113 56.979 58.100 -0.014 0.000 1.094 277 Y CB 0.032 38.203 38.460 -0.481 0.000 1.210 277 Y HN 0.478 nan 8.280 nan 0.000 0.456 278 T N 1.551 116.127 114.554 0.036 0.000 3.318 278 T HA -0.100 4.250 4.350 -0.000 0.000 0.428 278 T C -0.650 173.986 174.700 -0.107 0.000 0.768 278 T CA 0.481 62.522 62.100 -0.099 0.000 2.218 278 T CB -2.407 66.373 68.868 -0.146 0.000 1.689 278 T HN 0.709 nan 8.240 nan 0.000 0.671 279 V N 3.068 122.820 119.914 -0.270 0.000 2.333 279 V HA 0.378 4.498 4.120 -0.000 0.000 0.274 279 V C 0.901 176.860 176.094 -0.226 0.000 1.028 279 V CA -0.706 61.286 62.300 -0.514 0.000 0.851 279 V CB 1.552 33.040 31.823 -0.559 0.000 1.000 279 V HN 0.658 nan 8.190 nan 0.000 0.456 280 N N 2.169 120.801 118.700 -0.113 0.000 2.171 280 N HA 0.113 4.853 4.740 -0.000 0.000 0.212 280 N C 0.094 175.614 175.510 0.018 0.000 1.184 280 N CA -0.096 53.019 53.050 0.107 0.000 0.888 280 N CB 1.057 39.742 38.487 0.331 0.000 1.038 280 N HN 0.561 nan 8.380 nan 0.000 0.517 281 E N 1.034 121.190 120.200 -0.073 0.000 2.134 281 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 281 E C 0.806 177.365 176.600 -0.069 0.000 0.959 281 E CA -0.293 56.065 56.400 -0.070 0.000 0.783 281 E CB 1.907 31.574 29.700 -0.055 0.000 1.095 281 E HN -0.028 nan 8.360 nan 0.000 0.399 282 K N 1.745 122.115 120.400 -0.050 0.000 2.089 282 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 282 K C 1.700 178.271 176.600 -0.049 0.000 1.048 282 K CA 1.653 57.918 56.287 -0.038 0.000 0.926 282 K CB -0.025 32.452 32.500 -0.040 0.000 0.714 282 K HN 0.491 nan 8.250 nan 0.000 0.448 283 A N 2.127 124.918 122.820 -0.048 0.000 1.865 283 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 283 A C 1.795 179.340 177.584 -0.065 0.000 1.191 283 A CA 2.057 54.067 52.037 -0.045 0.000 0.623 283 A CB -0.483 18.501 19.000 -0.026 0.000 0.826 283 A HN 0.266 nan 8.150 nan 0.000 0.444 284 D N -0.432 119.919 120.400 -0.083 0.000 2.117 284 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 284 D C 2.094 178.302 176.300 -0.154 0.000 0.987 284 D CA 1.538 55.462 54.000 -0.126 0.000 0.829 284 D CB -0.344 40.328 40.800 -0.214 0.000 0.961 284 D HN 0.521 nan 8.370 nan 0.000 0.460 285 M N 0.178 119.710 119.600 -0.114 0.000 2.082 285 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 285 M C 2.359 178.629 176.300 -0.049 0.000 1.069 285 M CA 1.119 56.408 55.300 -0.018 0.000 1.102 285 M CB -0.328 32.345 32.600 0.122 0.000 1.336 285 M HN 0.018 nan 8.290 nan 0.000 0.404 286 L N 0.332 121.502 121.223 -0.088 0.000 2.017 286 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 286 L C 2.588 179.384 176.870 -0.123 0.000 1.073 286 L CA 1.860 56.633 54.840 -0.111 0.000 0.745 286 L CB -0.643 41.365 42.059 -0.085 0.000 0.894 286 L HN 0.184 nan 8.230 nan 0.000 0.432 287 R N -0.519 119.887 120.500 -0.156 0.000 2.097 287 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 287 R C 2.323 178.316 176.300 -0.511 0.000 1.135 287 R CA 2.441 58.378 56.100 -0.272 0.000 0.934 287 R CB -0.605 29.525 30.300 -0.283 0.000 0.846 287 R HN 0.451 nan 8.270 nan 0.000 0.431 288 L N 0.596 121.540 121.223 -0.466 0.000 2.013 288 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 288 L C 2.245 179.092 176.870 -0.037 0.000 1.073 288 L CA 1.982 56.603 54.840 -0.364 0.000 0.753 288 L CB -0.711 41.270 42.059 -0.130 0.000 0.890 288 L HN 0.423 nan 8.230 nan 0.000 0.432 289 N N -0.259 118.443 118.700 0.002 0.000 2.149 289 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 289 N C 1.770 177.436 175.510 0.260 0.000 1.019 289 N CA 1.061 54.192 53.050 0.135 0.000 0.857 289 N CB -0.006 38.306 38.487 -0.292 0.000 0.997 289 N HN 0.364 nan 8.380 nan 0.000 0.426 290 K N 0.100 120.586 120.400 0.143 0.000 2.097 290 K HA -0.126 4.193 4.320 -0.000 0.000 0.205 290 K C 1.529 178.379 176.600 0.417 0.000 1.050 290 K CA 0.938 57.367 56.287 0.238 0.000 0.938 290 K CB -0.142 32.460 32.500 0.171 0.000 0.718 290 K HN 0.241 nan 8.250 nan 0.000 0.442 291 Y N -0.013 120.426 120.300 0.231 0.000 2.207 291 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 291 Y C 1.995 178.046 175.900 0.251 0.000 1.156 291 Y CA 1.375 59.638 58.100 0.273 0.000 1.182 291 Y CB -0.503 38.083 38.460 0.209 0.000 0.979 291 Y HN 0.382 nan 8.280 nan 0.000 0.521 292 G N -1.131 107.906 108.800 0.395 0.000 2.198 292 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.156 292 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.156 292 G C 0.174 175.197 174.900 0.204 0.000 1.012 292 G CA -0.105 45.165 45.100 0.284 0.000 0.692 292 G HN 0.393 nan 8.290 nan 0.000 0.492 293 V N -1.660 118.418 119.914 0.274 0.000 3.484 293 V HA 0.382 4.502 4.120 -0.000 0.000 0.304 293 V C 0.852 177.124 176.094 0.296 0.000 1.116 293 V CA 1.106 63.556 62.300 0.250 0.000 1.187 293 V CB 0.857 32.844 31.823 0.274 0.000 1.062 293 V HN 0.130 nan 8.190 nan 0.000 0.489 294 D N 1.055 121.632 120.400 0.295 0.000 2.398 294 D HA 0.432 5.072 4.640 -0.000 0.000 0.210 294 D C 0.652 177.158 176.300 0.344 0.000 1.094 294 D CA 1.177 55.335 54.000 0.263 0.000 0.839 294 D CB 1.075 42.044 40.800 0.280 0.000 0.963 294 D HN 1.128 nan 8.370 nan 0.000 0.506 295 G N 0.344 109.361 108.800 0.362 0.000 2.356 295 G HA2 0.330 4.290 3.960 -0.000 0.000 0.288 295 G HA3 0.330 4.290 3.960 -0.000 0.000 0.288 295 G C -1.571 173.233 174.900 -0.159 0.000 1.302 295 G CA -0.213 44.967 45.100 0.134 0.000 0.887 295 G HN 0.268 nan 8.290 nan 0.000 0.521 296 V N -3.072 116.535 119.914 -0.513 0.000 3.216 296 V HA 0.873 4.993 4.120 -0.000 0.000 0.302 296 V C -1.072 174.701 176.094 -0.536 0.000 1.286 296 V CA -1.470 60.547 62.300 -0.472 0.000 1.048 296 V CB 1.670 33.133 31.823 -0.599 0.000 1.081 296 V HN 1.010 nan 8.190 nan 0.000 0.442 297 F N 1.277 121.040 119.950 -0.312 0.000 2.404 297 F HA 0.796 5.323 4.527 -0.000 0.000 0.345 297 F C 0.708 176.337 175.800 -0.285 0.000 1.110 297 F CA 0.350 58.183 58.000 -0.278 0.000 1.130 297 F CB 1.834 40.681 39.000 -0.256 0.000 1.129 297 F HN 0.912 nan 8.300 nan 0.000 0.500 298 T N 1.900 116.414 114.554 -0.067 0.000 2.889 298 T HA 0.247 4.597 4.350 -0.000 0.000 0.315 298 T C 0.015 174.644 174.700 -0.118 0.000 1.291 298 T CA -0.839 61.199 62.100 -0.104 0.000 1.028 298 T CB 1.043 69.832 68.868 -0.131 0.000 1.235 298 T HN 0.536 nan 8.240 nan 0.000 0.491 299 N N 1.614 120.151 118.700 -0.272 0.000 2.336 299 N HA 0.173 4.913 4.740 -0.000 0.000 0.189 299 N C -0.799 174.010 175.510 -1.169 0.000 1.113 299 N CA 0.361 53.021 53.050 -0.651 0.000 0.858 299 N CB 0.148 38.170 38.487 -0.776 0.000 0.970 299 N HN 0.487 nan 8.380 nan 0.000 0.471 300 F N -0.063 119.769 119.950 -0.197 0.000 2.660 300 F HA 0.435 4.962 4.527 0.000 0.000 0.352 300 F C 1.122 176.921 175.800 -0.002 0.000 1.257 300 F CA -1.083 56.813 58.000 -0.173 0.000 1.200 300 F CB 0.541 39.457 39.000 -0.139 0.000 1.473 300 F HN -0.162 nan 8.300 nan 0.000 0.561 301 A N 0.819 123.708 122.820 0.114 0.000 1.892 301 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 301 A C 2.089 179.779 177.584 0.177 0.000 1.188 301 A CA 2.604 54.720 52.037 0.131 0.000 0.631 301 A CB -0.575 18.479 19.000 0.089 0.000 0.822 301 A HN 0.646 nan 8.150 nan 0.000 0.447 302 D N 0.063 120.587 120.400 0.207 0.000 2.104 302 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 302 D C 1.668 178.047 176.300 0.131 0.000 0.994 302 D CA 1.824 55.915 54.000 0.152 0.000 0.830 302 D CB -0.656 40.238 40.800 0.156 0.000 0.959 302 D HN 0.539 nan 8.370 nan 0.000 0.452 303 K N -0.882 119.627 120.400 0.180 0.000 2.074 303 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 303 K C 2.242 178.906 176.600 0.107 0.000 1.048 303 K CA 1.430 57.788 56.287 0.117 0.000 0.926 303 K CB -0.454 32.114 32.500 0.113 0.000 0.713 303 K HN 0.181 nan 8.250 nan 0.000 0.444 304 Y N 2.054 122.356 120.300 0.002 0.000 2.220 304 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 304 Y C 1.787 177.651 175.900 -0.061 0.000 1.129 304 Y CA 1.370 59.439 58.100 -0.052 0.000 1.161 304 Y CB 0.080 38.508 38.460 -0.055 0.000 0.997 304 Y HN -0.091 nan 8.280 nan 0.000 0.522 305 K N 0.006 120.381 120.400 -0.042 0.000 2.147 305 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 305 K C 1.909 178.418 176.600 -0.151 0.000 1.049 305 K CA 1.768 57.981 56.287 -0.124 0.000 0.936 305 K CB -0.105 32.382 32.500 -0.021 0.000 0.722 305 K HN 0.464 nan 8.250 nan 0.000 0.446 306 E N 0.315 120.456 120.200 -0.098 0.000 2.072 306 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 306 E C 1.958 178.472 176.600 -0.143 0.000 0.982 306 E CA 0.996 57.342 56.400 -0.090 0.000 0.803 306 E CB 0.049 29.722 29.700 -0.045 0.000 0.755 306 E HN 0.006 nan 8.360 nan 0.000 0.453 307 V N 1.593 121.392 119.914 -0.191 0.000 2.568 307 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 307 V C 2.112 178.001 176.094 -0.342 0.000 1.072 307 V CA 1.428 63.585 62.300 -0.239 0.000 1.084 307 V CB -0.431 31.246 31.823 -0.242 0.000 0.676 307 V HN 0.281 nan 8.190 nan 0.000 0.469 308 I N -0.339 119.966 120.570 -0.443 0.000 2.333 308 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 308 I C 2.535 178.536 176.117 -0.193 0.000 1.106 308 I CA 1.303 62.354 61.300 -0.415 0.000 1.411 308 I CB -0.456 37.294 38.000 -0.416 0.000 1.082 308 I HN 0.235 nan 8.210 nan 0.000 0.420 309 K N 1.545 121.855 120.400 -0.150 0.000 2.152 309 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 309 K C 0.605 177.164 176.600 -0.068 0.000 1.048 309 K CA 1.240 57.477 56.287 -0.083 0.000 0.933 309 K CB 0.136 32.593 32.500 -0.070 0.000 0.721 309 K HN 0.381 nan 8.250 nan 0.000 0.447 310 E N 0.000 120.147 120.200 -0.088 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 310 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440