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 1kic_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH AGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMCTXXX DATA SEQUENCE XXXXXXXYYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.593 174.600 -0.011 0.000 1.055 0 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 K N 1.332 121.721 120.400 -0.019 0.000 2.203 3 K HA 0.621 4.899 4.320 -0.071 0.000 0.251 3 K C -0.819 175.765 176.600 -0.027 0.000 0.944 3 K CA -0.948 55.327 56.287 -0.021 0.000 0.829 3 K CB 1.252 33.739 32.500 -0.021 0.000 1.125 3 K HN 0.490 nan 8.250 nan 0.000 0.430 4 N N 1.213 119.895 118.700 -0.029 0.000 2.483 4 N HA 0.120 4.818 4.740 -0.071 0.000 0.264 4 N C -0.884 174.599 175.510 -0.045 0.000 1.197 4 N CA -0.093 52.934 53.050 -0.037 0.000 0.927 4 N CB 0.985 39.451 38.487 -0.034 0.000 1.065 4 N HN 0.365 nan 8.380 nan 0.000 0.461 5 V N 2.060 121.935 119.914 -0.066 0.000 2.841 5 V HA 0.417 4.495 4.120 -0.071 0.000 0.310 5 V C -0.207 175.825 176.094 -0.102 0.000 1.090 5 V CA -0.840 61.420 62.300 -0.067 0.000 0.930 5 V CB 2.478 34.262 31.823 -0.065 0.000 1.014 5 V HN 0.255 nan 8.190 nan 0.000 0.425 6 V N 4.741 124.614 119.914 -0.068 0.000 2.540 6 V HA 0.502 4.579 4.120 -0.071 0.000 0.302 6 V C -0.620 175.452 176.094 -0.037 0.000 1.035 6 V CA -0.644 61.612 62.300 -0.072 0.000 0.873 6 V CB 1.830 33.641 31.823 -0.020 0.000 0.992 6 V HN 0.681 nan 8.190 nan 0.000 0.428 7 L N 4.491 125.690 121.223 -0.041 0.000 2.264 7 L HA 0.630 4.927 4.340 -0.071 0.000 0.289 7 L C -0.494 176.426 176.870 0.084 0.000 1.044 7 L CA 0.272 55.129 54.840 0.028 0.000 0.807 7 L CB 1.216 43.294 42.059 0.030 0.000 1.192 7 L HN 0.689 nan 8.230 nan 0.000 0.425 8 D N 3.850 124.293 120.400 0.072 0.000 2.460 8 D HA 0.328 4.925 4.640 -0.071 0.000 0.232 8 D C -0.799 175.526 176.300 0.042 0.000 1.079 8 D CA -0.092 53.927 54.000 0.030 0.000 0.864 8 D CB 0.426 41.243 40.800 0.028 0.000 1.048 8 D HN 0.772 nan 8.370 nan 0.000 0.523 9 H N 0.570 119.605 119.070 -0.059 0.000 2.864 9 H HA 0.793 5.305 4.556 -0.073 0.000 0.354 9 H C -0.777 174.460 175.328 -0.153 0.000 1.208 9 H CA -1.033 54.946 56.048 -0.115 0.000 1.191 9 H CB 1.576 31.245 29.762 -0.155 0.000 1.889 9 H HN 0.066 nan 8.280 nan 0.000 0.574 10 A N -0.036 122.764 122.820 -0.034 0.000 2.564 10 A HA 0.501 4.778 4.320 -0.071 0.000 0.279 10 A C 1.525 179.059 177.584 -0.082 0.000 1.232 10 A CA -0.018 51.930 52.037 -0.148 0.000 0.950 10 A CB -1.057 17.816 19.000 -0.212 0.000 1.138 10 A HN 1.708 nan 8.150 nan 0.000 0.526 11 G N 0.254 109.090 108.800 0.061 0.000 2.179 11 G HA2 -0.315 3.603 3.960 -0.071 0.000 0.257 11 G HA3 -0.315 3.603 3.960 -0.071 0.000 0.257 11 G C 0.183 174.975 174.900 -0.179 0.000 1.010 11 G CA 0.589 45.607 45.100 -0.136 0.000 0.736 11 G HN 0.741 nan 8.290 nan 0.000 0.513 12 N N -0.769 117.792 118.700 -0.231 0.000 2.491 12 N HA 0.599 5.296 4.740 -0.071 0.000 0.279 12 N C 1.954 177.441 175.510 -0.037 0.000 1.236 12 N CA -0.502 52.505 53.050 -0.071 0.000 0.982 12 N CB 0.482 38.937 38.487 -0.052 0.000 1.194 12 N HN -0.024 nan 8.380 nan 0.000 0.582 13 L N -0.295 121.010 121.223 0.137 0.000 2.043 13 L HA -0.194 4.103 4.340 -0.071 0.000 0.212 13 L C 1.617 178.624 176.870 0.229 0.000 1.075 13 L CA 1.573 56.550 54.840 0.229 0.000 0.752 13 L CB -0.648 41.534 42.059 0.205 0.000 0.891 13 L HN 0.707 nan 8.230 nan 0.000 0.432 14 D N -0.851 119.702 120.400 0.255 0.000 2.269 14 D HA -0.197 4.400 4.640 -0.071 0.000 0.208 14 D C 1.395 177.766 176.300 0.119 0.000 0.963 14 D CA 0.997 55.186 54.000 0.315 0.000 0.864 14 D CB -0.443 40.639 40.800 0.471 0.000 0.936 14 D HN 0.404 nan 8.370 nan 0.000 0.505 15 D N 0.129 120.472 120.400 -0.095 0.000 2.144 15 D HA -0.120 4.478 4.640 -0.071 0.000 0.199 15 D C 1.921 177.961 176.300 -0.433 0.000 0.984 15 D CA 0.818 54.631 54.000 -0.312 0.000 0.834 15 D CB -0.322 40.161 40.800 -0.528 0.000 0.955 15 D HN 0.340 nan 8.370 nan 0.000 0.465 16 F N 0.921 120.810 119.950 -0.102 0.000 2.259 16 F HA -0.121 4.363 4.527 -0.071 0.000 0.298 16 F C 2.553 178.296 175.800 -0.094 0.000 1.088 16 F CA 0.125 58.041 58.000 -0.139 0.000 1.358 16 F CB -0.221 38.711 39.000 -0.115 0.000 1.040 16 F HN -0.197 nan 8.300 nan 0.000 0.505 17 V N 0.063 120.039 119.914 0.103 0.000 2.427 17 V HA -0.284 3.794 4.120 -0.071 0.000 0.248 17 V C 2.554 178.656 176.094 0.012 0.000 1.051 17 V CA 1.666 63.969 62.300 0.005 0.000 1.048 17 V CB -1.169 30.658 31.823 0.006 0.000 0.666 17 V HN 0.358 nan 8.190 nan 0.000 0.456 18 A N -0.334 122.512 122.820 0.043 0.000 1.883 18 A HA -0.295 3.983 4.320 -0.071 0.000 0.217 18 A C 2.295 179.874 177.584 -0.008 0.000 1.186 18 A CA 2.421 54.474 52.037 0.028 0.000 0.624 18 A CB -0.544 18.465 19.000 0.016 0.000 0.822 18 A HN 0.508 nan 8.150 nan 0.000 0.444 19 M N -0.295 119.286 119.600 -0.031 0.000 2.080 19 M HA -0.156 4.281 4.480 -0.071 0.000 0.260 19 M C 1.941 178.241 176.300 -0.000 0.000 1.068 19 M CA 2.108 57.399 55.300 -0.014 0.000 1.109 19 M CB -0.241 32.372 32.600 0.022 0.000 1.342 19 M HN 0.223 nan 8.290 nan 0.000 0.405 20 V N 0.794 120.702 119.914 -0.009 0.000 2.343 20 V HA -0.286 3.792 4.120 -0.071 0.000 0.247 20 V C 2.360 178.428 176.094 -0.044 0.000 1.051 20 V CA 1.613 63.893 62.300 -0.035 0.000 1.036 20 V CB -0.675 31.103 31.823 -0.075 0.000 0.654 20 V HN 0.529 nan 8.190 nan 0.000 0.451 21 L N -0.861 120.336 121.223 -0.043 0.000 2.017 21 L HA -0.197 4.100 4.340 -0.071 0.000 0.208 21 L C 2.384 179.236 176.870 -0.029 0.000 1.073 21 L CA 1.617 56.433 54.840 -0.040 0.000 0.745 21 L CB -0.364 41.692 42.059 -0.006 0.000 0.894 21 L HN 0.308 nan 8.230 nan 0.000 0.432 22 L N -0.887 120.323 121.223 -0.021 0.000 2.027 22 L HA -0.181 4.116 4.340 -0.071 0.000 0.206 22 L C 2.798 179.649 176.870 -0.032 0.000 1.074 22 L CA 1.225 56.048 54.840 -0.029 0.000 0.745 22 L CB -0.716 41.318 42.059 -0.042 0.000 0.898 22 L HN 0.227 nan 8.230 nan 0.000 0.433 23 A N 0.009 122.817 122.820 -0.019 0.000 1.930 23 A HA -0.171 4.106 4.320 -0.071 0.000 0.217 23 A C 2.470 180.055 177.584 0.002 0.000 1.175 23 A CA 1.729 53.771 52.037 0.008 0.000 0.627 23 A CB -0.586 18.450 19.000 0.060 0.000 0.815 23 A HN 0.513 nan 8.150 nan 0.000 0.443 24 S N -0.271 115.417 115.700 -0.021 0.000 2.489 24 S HA 0.001 4.428 4.470 -0.071 0.000 0.228 24 S C 0.717 175.292 174.600 -0.041 0.000 0.995 24 S CA 0.385 58.563 58.200 -0.035 0.000 0.934 24 S CB -0.342 62.822 63.200 -0.061 0.000 0.771 24 S HN 0.492 nan 8.310 nan 0.000 0.522 25 N N 2.794 121.471 118.700 -0.038 0.000 3.322 25 N HA 0.131 4.828 4.740 -0.071 0.000 0.290 25 N C 0.701 176.196 175.510 -0.026 0.000 1.297 25 N CA 0.494 53.521 53.050 -0.039 0.000 1.167 25 N CB 0.968 39.430 38.487 -0.041 0.000 1.434 25 N HN 0.630 nan 8.380 nan 0.000 0.526 26 T N -3.591 110.951 114.554 -0.019 0.000 3.007 26 T HA -0.147 4.160 4.350 -0.071 0.000 0.270 26 T C 1.599 176.292 174.700 -0.011 0.000 1.107 26 T CA 0.929 63.023 62.100 -0.010 0.000 1.118 26 T CB 0.105 68.973 68.868 -0.000 0.000 0.889 26 T HN 0.215 nan 8.240 nan 0.000 0.506 27 E N 0.964 121.155 120.200 -0.016 0.000 2.150 27 E HA -0.052 4.256 4.350 -0.071 0.000 0.193 27 E C 1.961 178.553 176.600 -0.013 0.000 0.985 27 E CA 0.959 57.351 56.400 -0.013 0.000 0.814 27 E CB -0.279 29.412 29.700 -0.015 0.000 0.752 27 E HN 0.582 nan 8.360 nan 0.000 0.466 28 K N -1.066 119.324 120.400 -0.017 0.000 2.335 28 K HA 0.306 4.583 4.320 -0.071 0.000 0.195 28 K C -0.205 176.383 176.600 -0.020 0.000 1.058 28 K CA 0.243 56.520 56.287 -0.018 0.000 0.988 28 K CB 1.262 33.751 32.500 -0.018 0.000 0.880 28 K HN 0.144 nan 8.250 nan 0.000 0.513 29 V N 1.241 121.142 119.914 -0.022 0.000 2.638 29 V HA 0.414 4.492 4.120 -0.071 0.000 0.306 29 V C -0.909 175.167 176.094 -0.029 0.000 1.052 29 V CA -1.054 61.229 62.300 -0.029 0.000 0.885 29 V CB 2.003 33.805 31.823 -0.034 0.000 0.999 29 V HN 0.005 nan 8.190 nan 0.000 0.424 30 R N 4.147 124.626 120.500 -0.035 0.000 2.239 30 R HA 0.491 4.788 4.340 -0.071 0.000 0.332 30 R C -1.175 175.078 176.300 -0.078 0.000 0.988 30 R CA -0.769 55.312 56.100 -0.031 0.000 0.859 30 R CB 1.009 31.299 30.300 -0.016 0.000 1.148 30 R HN 0.595 nan 8.270 nan 0.000 0.482 31 L N 7.609 128.757 121.223 -0.126 0.000 2.342 31 L HA 0.195 4.492 4.340 -0.071 0.000 0.285 31 L C 0.654 177.303 176.870 -0.368 0.000 1.095 31 L CA 0.344 54.995 54.840 -0.315 0.000 0.843 31 L CB 0.760 42.549 42.059 -0.450 0.000 1.201 31 L HN 0.779 nan 8.230 nan 0.000 0.445 32 I N 1.790 122.195 120.570 -0.274 0.000 3.956 32 I HA 0.646 4.774 4.170 -0.071 0.000 0.333 32 I C 0.613 176.677 176.117 -0.088 0.000 1.302 32 I CA 0.133 61.364 61.300 -0.115 0.000 1.122 32 I CB -0.118 37.856 38.000 -0.042 0.000 1.013 32 I HN 0.607 nan 8.210 nan 0.000 0.405 33 G N 0.783 109.390 108.800 -0.321 0.000 2.355 33 G HA2 0.646 4.563 3.960 -0.071 0.000 0.296 33 G HA3 0.646 4.563 3.960 -0.071 0.000 0.296 33 G C -2.062 172.771 174.900 -0.111 0.000 1.507 33 G CA -0.162 44.906 45.100 -0.053 0.000 0.823 33 G HN 0.470 nan 8.290 nan 0.000 0.569 34 A N -0.293 122.617 122.820 0.150 0.000 2.572 34 A HA 0.964 5.241 4.320 -0.071 0.000 0.295 34 A C -0.809 176.864 177.584 0.148 0.000 1.072 34 A CA -0.412 51.723 52.037 0.163 0.000 0.691 34 A CB 1.502 20.703 19.000 0.334 0.000 1.291 34 A HN 2.109 nan 8.150 nan 0.000 0.404 35 L N -1.010 120.252 121.223 0.065 0.000 2.388 35 L HA 0.939 5.236 4.340 -0.071 0.000 0.264 35 L C -0.662 176.077 176.870 -0.218 0.000 0.998 35 L CA -0.758 54.075 54.840 -0.012 0.000 0.817 35 L CB 1.648 43.686 42.059 -0.035 0.000 1.338 35 L HN 0.708 nan 8.230 nan 0.000 0.414 36 C N 1.013 120.177 119.300 -0.226 0.000 2.455 36 C HA 0.835 5.252 4.460 -0.071 0.000 0.320 36 C C 0.209 175.065 174.990 -0.224 0.000 1.226 36 C CA 0.230 58.998 59.018 -0.416 0.000 1.569 36 C CB 1.564 29.159 27.740 -0.242 0.000 2.200 36 C HN 0.969 nan 8.230 nan 0.000 0.491 37 T N 3.086 117.493 114.554 -0.245 0.000 2.888 37 T HA 0.239 4.547 4.350 -0.071 0.000 0.284 37 T C -0.409 174.211 174.700 -0.134 0.000 1.017 37 T CA -0.076 61.921 62.100 -0.172 0.000 1.022 37 T CB 1.352 70.072 68.868 -0.246 0.000 1.013 37 T HN 0.716 nan 8.240 nan 0.000 0.465 38 D N 1.528 121.924 120.400 -0.006 0.000 2.801 38 D HA 0.457 5.054 4.640 -0.071 0.000 0.232 38 D C 0.735 177.134 176.300 0.165 0.000 1.128 38 D CA -0.240 53.827 54.000 0.112 0.000 1.003 38 D CB -0.334 40.593 40.800 0.212 0.000 1.110 38 D HN 0.573 nan 8.370 nan 0.000 0.477 39 A N 0.825 123.575 122.820 -0.116 0.000 2.182 39 A HA 0.114 4.391 4.320 -0.071 0.000 0.222 39 A C 1.496 178.982 177.584 -0.163 0.000 1.904 39 A CA -0.126 51.750 52.037 -0.268 0.000 0.808 39 A CB 0.052 18.461 19.000 -0.987 0.000 1.404 39 A HN 0.214 nan 8.150 nan 0.000 0.587 40 D N -0.041 120.160 120.400 -0.332 0.000 2.370 40 D HA 0.261 4.858 4.640 -0.071 0.000 0.230 40 D C -0.283 175.859 176.300 -0.264 0.000 1.143 40 D CA 0.603 54.296 54.000 -0.512 0.000 0.834 40 D CB -0.255 40.308 40.800 -0.395 0.000 0.944 40 D HN 0.587 nan 8.370 nan 0.000 0.504 41 C N -2.030 117.197 119.300 -0.122 0.000 3.253 41 C HA 0.510 4.927 4.460 -0.071 0.000 0.342 41 C C -0.868 174.204 174.990 0.137 0.000 1.306 41 C CA -1.520 57.510 59.018 0.020 0.000 1.207 41 C CB 0.130 27.906 27.740 0.060 0.000 1.479 41 C HN 0.045 nan 8.230 nan 0.000 0.469 42 F N 2.173 122.140 119.950 0.030 0.000 2.445 42 F HA 0.516 5.000 4.527 -0.070 0.000 0.359 42 F C 1.064 176.909 175.800 0.076 0.000 1.101 42 F CA -0.454 57.577 58.000 0.051 0.000 1.177 42 F CB 1.183 40.215 39.000 0.054 0.000 1.110 42 F HN 0.726 nan 8.300 nan 0.000 0.522 43 V N 5.328 125.190 119.914 -0.087 0.000 2.568 43 V HA -0.246 3.832 4.120 -0.071 0.000 0.253 43 V C 2.079 177.945 176.094 -0.380 0.000 1.072 43 V CA 2.570 64.752 62.300 -0.196 0.000 1.084 43 V CB -0.450 31.322 31.823 -0.085 0.000 0.676 43 V HN 0.885 nan 8.190 nan 0.000 0.469 44 E N 0.540 120.122 120.200 -1.030 0.000 2.106 44 E HA -0.176 4.132 4.350 -0.071 0.000 0.192 44 E C 1.954 178.423 176.600 -0.219 0.000 0.984 44 E CA 1.702 57.726 56.400 -0.626 0.000 0.806 44 E CB -0.272 28.913 29.700 -0.859 0.000 0.750 44 E HN 0.687 nan 8.360 nan 0.000 0.458 45 N N -0.191 118.333 118.700 -0.292 0.000 2.142 45 N HA -0.079 4.619 4.740 -0.071 0.000 0.186 45 N C 1.835 177.398 175.510 0.088 0.000 1.023 45 N CA 1.318 54.367 53.050 -0.002 0.000 0.852 45 N CB -0.816 37.724 38.487 0.088 0.000 0.998 45 N HN 0.316 nan 8.380 nan 0.000 0.424 46 G N 0.570 109.455 108.800 0.143 0.000 2.418 46 G HA2 -0.253 3.664 3.960 -0.071 0.000 0.217 46 G HA3 -0.253 3.664 3.960 -0.071 0.000 0.217 46 G C 1.397 176.505 174.900 0.347 0.000 1.158 46 G CA 0.323 45.641 45.100 0.363 0.000 0.771 46 G HN 0.275 nan 8.290 nan 0.000 0.545 47 F N 2.293 122.286 119.950 0.072 0.000 2.069 47 F HA -0.121 4.362 4.527 -0.073 0.000 0.298 47 F C 2.419 178.260 175.800 0.069 0.000 1.113 47 F CA 1.902 59.960 58.000 0.096 0.000 1.214 47 F CB -0.250 38.796 39.000 0.077 0.000 0.978 47 F HN 0.057 nan 8.300 nan 0.000 0.474 48 N N 0.377 119.121 118.700 0.073 0.000 2.188 48 N HA -0.136 4.561 4.740 -0.071 0.000 0.184 48 N C 2.047 177.292 175.510 -0.440 0.000 1.018 48 N CA 1.636 54.623 53.050 -0.104 0.000 0.858 48 N CB -0.595 37.978 38.487 0.142 0.000 0.989 48 N HN 0.268 nan 8.380 nan 0.000 0.426 49 V N 1.062 120.778 119.914 -0.330 0.000 2.358 49 V HA -0.169 3.908 4.120 -0.071 0.000 0.246 49 V C 2.189 177.917 176.094 -0.611 0.000 1.047 49 V CA 1.636 63.602 62.300 -0.556 0.000 1.035 49 V CB -0.923 30.403 31.823 -0.830 0.000 0.658 49 V HN 0.319 nan 8.190 nan 0.000 0.452 50 T N 0.525 114.875 114.554 -0.339 0.000 2.684 50 T HA -0.157 4.150 4.350 -0.071 0.000 0.267 50 T C 1.938 176.306 174.700 -0.553 0.000 1.036 50 T CA 1.724 63.715 62.100 -0.183 0.000 1.148 50 T CB -0.740 68.208 68.868 0.133 0.000 0.863 50 T HN 0.616 nan 8.240 nan 0.000 0.436 51 G N 1.537 109.674 108.800 -1.105 0.000 2.421 51 G HA2 -0.215 3.702 3.960 -0.071 0.000 0.216 51 G HA3 -0.215 3.702 3.960 -0.071 0.000 0.216 51 G C 1.612 175.667 174.900 -1.408 0.000 1.171 51 G CA 0.741 44.640 45.100 -2.001 0.000 0.775 51 G HN 0.437 nan 8.290 nan 0.000 0.543 52 K N -0.215 119.472 120.400 -1.188 0.000 2.097 52 K HA 0.076 4.354 4.320 -0.071 0.000 0.206 52 K C 2.422 178.776 176.600 -0.410 0.000 1.049 52 K CA 0.760 56.660 56.287 -0.645 0.000 0.933 52 K CB -0.181 32.031 32.500 -0.479 0.000 0.717 52 K HN 0.335 nan 8.250 nan 0.000 0.442 53 I N 0.970 121.297 120.570 -0.404 0.000 2.252 53 I HA -0.262 3.865 4.170 -0.071 0.000 0.245 53 I C 2.617 178.625 176.117 -0.182 0.000 1.102 53 I CA 0.954 62.103 61.300 -0.252 0.000 1.385 53 I CB -0.119 37.750 38.000 -0.218 0.000 1.064 53 I HN 0.232 nan 8.210 nan 0.000 0.414 54 M N 0.137 119.594 119.600 -0.239 0.000 2.117 54 M HA -0.262 4.175 4.480 -0.071 0.000 0.262 54 M C 2.476 178.693 176.300 -0.138 0.000 1.065 54 M CA 2.011 57.195 55.300 -0.194 0.000 1.114 54 M CB -0.218 32.109 32.600 -0.456 0.000 1.361 54 M HN 0.331 nan 8.290 nan 0.000 0.408 55 C N 0.342 119.536 119.300 -0.176 0.000 2.446 55 C HA -0.110 4.308 4.460 -0.071 0.000 0.277 55 C C 2.636 177.626 174.990 0.000 0.000 1.275 55 C CA 0.875 59.864 59.018 -0.049 0.000 1.727 55 C CB -1.228 26.497 27.740 -0.025 0.000 2.010 55 C HN 0.729 nan 8.230 nan 0.000 0.486 56 L N 0.280 121.470 121.223 -0.055 0.000 2.012 56 L HA -0.222 4.075 4.340 -0.071 0.000 0.210 56 L C 2.480 179.344 176.870 -0.011 0.000 1.073 56 L CA 1.903 56.721 54.840 -0.037 0.000 0.748 56 L CB -0.299 41.717 42.059 -0.071 0.000 0.891 56 L HN 0.333 nan 8.230 nan 0.000 0.431 57 M N -1.597 117.999 119.600 -0.006 0.000 2.229 57 M HA -0.207 4.230 4.480 -0.071 0.000 0.264 57 M C 2.211 178.538 176.300 0.045 0.000 1.063 57 M CA 1.567 56.878 55.300 0.018 0.000 1.114 57 M CB -0.540 32.077 32.600 0.029 0.000 1.387 57 M HN 0.399 nan 8.290 nan 0.000 0.420 58 H N 0.840 119.896 119.070 -0.024 0.000 2.357 58 H HA -0.067 4.446 4.556 -0.072 0.000 0.301 58 H C 1.676 177.000 175.328 -0.007 0.000 1.082 58 H CA 1.802 57.843 56.048 -0.011 0.000 1.342 58 H CB 0.073 29.819 29.762 -0.027 0.000 1.389 58 H HN 0.248 nan 8.280 nan 0.000 0.511 59 N N -0.137 118.543 118.700 -0.033 0.000 2.409 59 N HA -0.067 4.631 4.740 -0.071 0.000 0.179 59 N C 0.697 176.160 175.510 -0.078 0.000 1.032 59 N CA 1.027 54.031 53.050 -0.076 0.000 0.898 59 N CB 0.007 38.499 38.487 0.009 0.000 0.971 59 N HN 0.538 nan 8.380 nan 0.000 0.441 60 N N -0.535 118.132 118.700 -0.054 0.000 2.332 60 N HA 0.170 4.867 4.740 -0.071 0.000 0.190 60 N C 0.920 176.412 175.510 -0.029 0.000 1.117 60 N CA 0.178 53.209 53.050 -0.033 0.000 0.883 60 N CB 0.425 38.906 38.487 -0.009 0.000 1.089 60 N HN 0.218 nan 8.380 nan 0.000 0.480 61 M N -2.281 117.295 119.600 -0.040 0.000 2.540 61 M HA 0.469 4.907 4.480 -0.071 0.000 0.404 61 M C -0.774 175.499 176.300 -0.045 0.000 1.133 61 M CA -0.342 54.940 55.300 -0.029 0.000 0.900 61 M CB 0.604 33.199 32.600 -0.009 0.000 1.540 61 M HN -0.240 nan 8.290 nan 0.000 0.539 62 N N 1.495 120.130 118.700 -0.108 0.000 2.714 62 N HA -0.161 4.537 4.740 -0.071 0.000 0.250 62 N C -0.504 174.992 175.510 -0.024 0.000 1.117 62 N CA 0.656 53.621 53.050 -0.143 0.000 0.719 62 N CB -1.498 36.939 38.487 -0.082 0.000 1.081 62 N HN 0.621 nan 8.380 nan 0.000 0.557 63 L N 1.258 122.506 121.223 0.041 0.000 2.513 63 L HA 0.235 4.532 4.340 -0.071 0.000 0.272 63 L C -1.816 175.224 176.870 0.283 0.000 1.187 63 L CA -0.664 54.263 54.840 0.145 0.000 0.895 63 L CB 0.247 42.400 42.059 0.157 0.000 1.147 63 L HN -0.071 nan 8.230 nan 0.000 0.483 64 P HA 0.113 nan 4.420 nan 0.000 0.271 64 P C -0.664 176.763 177.300 0.211 0.000 1.216 64 P CA -0.141 63.111 63.100 0.254 0.000 0.776 64 P CB 0.504 32.313 31.700 0.182 0.000 0.881 65 L N 3.606 124.836 121.223 0.012 0.000 2.467 65 L HA 0.353 4.650 4.340 -0.071 0.000 0.270 65 L C 0.399 177.268 176.870 -0.002 0.000 1.205 65 L CA 0.159 54.891 54.840 -0.179 0.000 0.828 65 L CB -0.313 41.575 42.059 -0.285 0.000 1.101 65 L HN 0.416 nan 8.230 nan 0.000 0.479 66 F N 0.166 120.132 119.950 0.026 0.000 2.662 66 F HA 0.720 5.207 4.527 -0.067 0.000 0.312 66 F C -2.814 173.027 175.800 0.068 0.000 1.113 66 F CA -3.069 54.953 58.000 0.037 0.000 0.951 66 F CB 0.173 39.186 39.000 0.023 0.000 1.344 66 F HN 0.118 nan 8.300 nan 0.000 0.462 67 P HA 0.398 nan 4.420 nan 0.000 0.271 67 P C -0.827 176.628 177.300 0.259 0.000 1.216 67 P CA 0.145 63.353 63.100 0.180 0.000 0.776 67 P CB 1.257 32.839 31.700 -0.196 0.000 0.881 68 I N 1.578 122.344 120.570 0.326 0.000 2.447 68 I HA 0.549 4.677 4.170 -0.071 0.000 0.287 68 I C 0.495 176.915 176.117 0.505 0.000 1.023 68 I CA -0.429 61.094 61.300 0.372 0.000 1.083 68 I CB 2.302 40.480 38.000 0.297 0.000 1.245 68 I HN 0.355 nan 8.210 nan 0.000 0.434 69 G N 4.725 113.724 108.800 0.331 0.000 2.524 69 G HA2 0.565 4.482 3.960 -0.071 0.000 0.310 69 G HA3 0.565 4.482 3.960 -0.071 0.000 0.310 69 G C -1.195 173.798 174.900 0.156 0.000 1.279 69 G CA -0.693 44.577 45.100 0.283 0.000 0.974 69 G HN 0.446 nan 8.290 nan 0.000 0.484 70 K N 1.049 121.468 120.400 0.031 0.000 2.227 70 K HA 0.413 4.690 4.320 -0.071 0.000 0.280 70 K C 0.276 176.827 176.600 -0.080 0.000 1.041 70 K CA -0.275 55.972 56.287 -0.066 0.000 0.905 70 K CB 1.663 34.035 32.500 -0.213 0.000 1.068 70 K HN 0.428 nan 8.250 nan 0.000 0.470 71 S N 1.650 117.298 115.700 -0.087 0.000 2.580 71 S HA 0.250 4.677 4.470 -0.071 0.000 0.274 71 S C 0.826 175.376 174.600 -0.083 0.000 1.329 71 S CA -0.453 57.678 58.200 -0.115 0.000 1.036 71 S CB 1.070 64.203 63.200 -0.111 0.000 0.919 71 S HN 0.685 nan 8.310 nan 0.000 0.515 72 A N 3.499 126.249 122.820 -0.118 0.000 2.275 72 A HA 0.578 4.855 4.320 -0.071 0.000 0.212 72 A C 1.043 178.626 177.584 -0.002 0.000 1.201 72 A CA 0.306 52.308 52.037 -0.058 0.000 0.843 72 A CB -0.896 18.056 19.000 -0.079 0.000 0.873 72 A HN 1.221 nan 8.150 nan 0.000 0.492 73 A N 0.005 122.834 122.820 0.015 0.000 2.565 73 A HA 0.434 4.711 4.320 -0.071 0.000 0.237 73 A C 0.489 178.211 177.584 0.230 0.000 1.053 73 A CA 0.764 52.879 52.037 0.130 0.000 0.755 73 A CB -0.149 18.987 19.000 0.226 0.000 0.980 73 A HN 0.256 nan 8.150 nan 0.000 0.506 74 T N 1.336 115.961 114.554 0.117 0.000 2.885 74 T HA 0.603 4.910 4.350 -0.071 0.000 0.285 74 T C 0.454 174.915 174.700 -0.398 0.000 1.019 74 T CA 0.411 62.516 62.100 0.009 0.000 1.010 74 T CB 1.428 70.281 68.868 -0.025 0.000 1.022 74 T HN 1.200 nan 8.240 nan 0.000 0.466 75 A N 2.172 124.539 122.820 -0.755 0.000 2.445 75 A HA 0.392 4.669 4.320 -0.071 0.000 0.242 75 A C 1.341 178.435 177.584 -0.817 0.000 1.075 75 A CA -0.281 50.811 52.037 -1.575 0.000 0.777 75 A CB 0.093 18.312 19.000 -1.301 0.000 1.013 75 A HN 0.722 nan 8.150 nan 0.000 0.493 76 V N 1.804 121.242 119.914 -0.794 0.000 2.426 76 V HA 0.005 4.082 4.120 -0.071 0.000 0.242 76 V C 0.517 176.333 176.094 -0.463 0.000 1.036 76 V CA 1.224 63.248 62.300 -0.461 0.000 1.044 76 V CB -0.400 31.205 31.823 -0.364 0.000 0.688 76 V HN 0.816 nan 8.190 nan 0.000 0.462 77 N N 1.402 119.749 118.700 -0.589 0.000 2.569 77 N HA 0.339 5.036 4.740 -0.071 0.000 0.254 77 N C -2.884 172.468 175.510 -0.263 0.000 1.004 77 N CA -1.063 51.721 53.050 -0.443 0.000 0.904 77 N CB 1.833 39.830 38.487 -0.818 0.000 1.165 77 N HN 0.276 nan 8.380 nan 0.000 0.513 78 P HA 0.238 nan 4.420 nan 0.000 0.274 78 P C -0.250 177.250 177.300 0.332 0.000 1.237 78 P CA -0.260 62.929 63.100 0.149 0.000 0.793 78 P CB 0.704 32.488 31.700 0.140 0.000 0.977 79 F N 1.805 121.933 119.950 0.296 0.000 2.490 79 F HA 0.143 4.627 4.527 -0.072 0.000 0.336 79 F C -0.723 175.141 175.800 0.107 0.000 1.178 79 F CA -1.272 56.761 58.000 0.056 0.000 1.301 79 F CB -0.588 38.261 39.000 -0.253 0.000 1.175 79 F HN 0.290 nan 8.300 nan 0.000 0.593 80 P HA 0.065 nan 4.420 nan 0.000 0.248 80 P C -0.515 176.876 177.300 0.152 0.000 1.708 80 P CA -0.269 62.957 63.100 0.209 0.000 1.062 80 P CB 0.254 32.080 31.700 0.209 0.000 1.562 81 K N 1.792 122.286 120.400 0.157 0.000 2.451 81 K HA 0.005 4.283 4.320 -0.071 0.000 0.280 81 K C 1.200 177.797 176.600 -0.005 0.000 1.020 81 K CA 0.603 56.906 56.287 0.026 0.000 1.008 81 K CB 0.390 32.793 32.500 -0.160 0.000 0.917 81 K HN 0.042 nan 8.250 nan 0.000 0.478 82 E N 2.035 122.225 120.200 -0.017 0.000 2.526 82 E HA 0.039 4.346 4.350 -0.071 0.000 0.208 82 E C 0.806 177.394 176.600 -0.021 0.000 0.997 82 E CA 0.308 56.707 56.400 -0.002 0.000 0.961 82 E CB 0.021 29.736 29.700 0.025 0.000 1.030 82 E HN 0.743 nan 8.360 nan 0.000 0.483 83 W N 1.281 122.533 121.300 -0.079 0.000 3.005 83 W HA 0.293 4.910 4.660 -0.071 0.000 0.374 83 W C 1.527 177.967 176.519 -0.132 0.000 1.076 83 W CA -0.601 56.696 57.345 -0.079 0.000 1.794 83 W CB -0.516 28.902 29.460 -0.070 0.000 1.113 83 W HN -0.075 nan 8.180 nan 0.000 0.584 84 R N 0.659 121.065 120.500 -0.157 0.000 2.346 84 R HA 0.215 4.512 4.340 -0.071 0.000 0.225 84 R C 1.823 178.117 176.300 -0.010 0.000 0.987 84 R CA 0.829 56.848 56.100 -0.136 0.000 1.106 84 R CB -0.861 29.363 30.300 -0.126 0.000 1.090 84 R HN 0.604 nan 8.270 nan 0.000 0.502 85 C N -0.035 119.268 119.300 0.005 0.000 2.912 85 C HA 0.243 4.661 4.460 -0.071 0.000 0.274 85 C C 1.289 176.315 174.990 0.060 0.000 1.248 85 C CA -0.228 58.818 59.018 0.047 0.000 1.694 85 C CB 0.138 27.899 27.740 0.035 0.000 2.024 85 C HN 0.219 nan 8.230 nan 0.000 0.605 86 L N 1.226 122.481 121.223 0.052 0.000 2.933 86 L HA 0.213 4.510 4.340 -0.071 0.000 0.258 86 L C 1.601 178.551 176.870 0.133 0.000 1.253 86 L CA 1.159 56.044 54.840 0.074 0.000 1.096 86 L CB -1.667 40.432 42.059 0.068 0.000 1.432 86 L HN 0.550 nan 8.230 nan 0.000 0.418 87 A N -1.233 121.668 122.820 0.136 0.000 1.895 87 A HA 0.060 4.338 4.320 -0.071 0.000 0.198 87 A C 2.106 179.746 177.584 0.093 0.000 1.709 87 A CA 0.124 52.273 52.037 0.186 0.000 1.194 87 A CB 0.214 19.362 19.000 0.247 0.000 1.260 87 A HN 0.206 nan 8.150 nan 0.000 0.441 88 K N 1.600 122.061 120.400 0.101 0.000 2.001 88 K HA -0.065 4.212 4.320 -0.071 0.000 0.208 88 K C 1.560 178.188 176.600 0.047 0.000 1.048 88 K CA 2.068 58.409 56.287 0.089 0.000 0.932 88 K CB -0.380 32.186 32.500 0.109 0.000 0.715 88 K HN 0.392 nan 8.250 nan 0.000 0.437 89 N N 0.283 119.008 118.700 0.041 0.000 2.061 89 N HA -0.174 4.523 4.740 -0.071 0.000 0.193 89 N C 1.617 177.124 175.510 -0.006 0.000 1.030 89 N CA 1.609 54.671 53.050 0.019 0.000 0.856 89 N CB -0.257 38.241 38.487 0.018 0.000 1.023 89 N HN 0.216 nan 8.380 nan 0.000 0.424 90 M N 0.954 120.545 119.600 -0.015 0.000 2.149 90 M HA -0.141 4.296 4.480 -0.071 0.000 0.261 90 M C 1.525 177.758 176.300 -0.111 0.000 1.064 90 M CA 1.156 56.411 55.300 -0.076 0.000 1.102 90 M CB -1.227 31.300 32.600 -0.122 0.000 1.369 90 M HN 0.060 nan 8.290 nan 0.000 0.408 91 D N 0.443 120.794 120.400 -0.082 0.000 2.263 91 D HA -0.148 4.449 4.640 -0.071 0.000 0.208 91 D C 0.844 177.115 176.300 -0.048 0.000 0.971 91 D CA 0.991 54.944 54.000 -0.079 0.000 0.867 91 D CB 0.067 40.854 40.800 -0.022 0.000 0.929 91 D HN 0.255 nan 8.370 nan 0.000 0.492 92 D N -0.733 119.648 120.400 -0.031 0.000 2.369 92 D HA 0.018 4.615 4.640 -0.071 0.000 0.211 92 D C 0.374 176.655 176.300 -0.030 0.000 1.077 92 D CA -0.115 53.873 54.000 -0.018 0.000 0.842 92 D CB 0.043 40.843 40.800 -0.000 0.000 0.947 92 D HN 0.221 nan 8.370 nan 0.000 0.509 93 M N 1.777 121.346 119.600 -0.050 0.000 2.248 93 M HA 0.051 4.489 4.480 -0.071 0.000 0.345 93 M C -1.231 175.038 176.300 -0.052 0.000 1.243 93 M CA -1.566 53.702 55.300 -0.053 0.000 1.090 93 M CB 0.573 33.129 32.600 -0.073 0.000 1.683 93 M HN -0.193 nan 8.290 nan 0.000 0.450 94 P HA -0.144 nan 4.420 nan 0.000 0.216 94 P C 1.472 178.745 177.300 -0.045 0.000 1.150 94 P CA 1.287 64.365 63.100 -0.037 0.000 0.837 94 P CB 0.121 31.803 31.700 -0.029 0.000 0.786 95 I N -0.978 119.560 120.570 -0.054 0.000 2.756 95 I HA -0.103 4.024 4.170 -0.071 0.000 0.262 95 I C 2.054 178.126 176.117 -0.075 0.000 1.225 95 I CA 1.044 62.309 61.300 -0.059 0.000 1.472 95 I CB -0.569 37.396 38.000 -0.059 0.000 1.094 95 I HN -0.170 nan 8.210 nan 0.000 0.454 96 L N -0.210 120.957 121.223 -0.092 0.000 2.607 96 L HA 0.155 4.452 4.340 -0.071 0.000 0.228 96 L C 0.704 177.520 176.870 -0.090 0.000 1.123 96 L CA 0.185 54.953 54.840 -0.120 0.000 0.890 96 L CB -0.303 41.653 42.059 -0.172 0.000 1.103 96 L HN 0.177 nan 8.230 nan 0.000 0.468 97 N N 0.490 119.156 118.700 -0.057 0.000 2.416 97 N HA 0.299 4.997 4.740 -0.071 0.000 0.267 97 N C -0.008 175.491 175.510 -0.020 0.000 1.294 97 N CA -0.052 52.979 53.050 -0.031 0.000 0.891 97 N CB 1.230 39.703 38.487 -0.023 0.000 1.238 97 N HN 0.199 nan 8.380 nan 0.000 0.508 98 I N 1.758 122.313 120.570 -0.025 0.000 2.533 98 I HA 0.069 4.197 4.170 -0.071 0.000 0.284 98 I C -1.084 175.029 176.117 -0.005 0.000 1.109 98 I CA -1.519 59.770 61.300 -0.017 0.000 1.412 98 I CB 0.992 38.979 38.000 -0.022 0.000 1.396 98 I HN -0.178 nan 8.210 nan 0.000 0.543 99 P HA -0.275 nan 4.420 nan 0.000 0.217 99 P C 1.224 178.531 177.300 0.012 0.000 1.162 99 P CA 1.607 64.710 63.100 0.006 0.000 0.901 99 P CB 0.016 31.717 31.700 0.002 0.000 0.793 100 E N -1.229 118.976 120.200 0.008 0.000 2.204 100 E HA -0.199 4.108 4.350 -0.071 0.000 0.195 100 E C 1.514 178.130 176.600 0.027 0.000 0.990 100 E CA 1.122 57.531 56.400 0.015 0.000 0.821 100 E CB -0.806 28.899 29.700 0.010 0.000 0.750 100 E HN 0.253 nan 8.360 nan 0.000 0.477 101 N N 0.907 119.619 118.700 0.021 0.000 2.251 101 N HA -0.055 4.643 4.740 -0.071 0.000 0.181 101 N C 2.032 177.576 175.510 0.057 0.000 1.019 101 N CA 1.189 54.255 53.050 0.027 0.000 0.862 101 N CB -0.196 38.286 38.487 -0.008 0.000 0.992 101 N HN 0.082 nan 8.380 nan 0.000 0.429 102 V N 1.700 121.646 119.914 0.053 0.000 2.407 102 V HA -0.188 3.890 4.120 -0.071 0.000 0.248 102 V C 2.519 178.671 176.094 0.097 0.000 1.055 102 V CA 1.905 64.265 62.300 0.099 0.000 1.049 102 V CB -0.593 31.270 31.823 0.066 0.000 0.662 102 V HN 0.359 nan 8.190 nan 0.000 0.455 103 E N 0.229 120.461 120.200 0.054 0.000 2.077 103 E HA -0.244 4.064 4.350 -0.071 0.000 0.193 103 E C 2.134 178.754 176.600 0.034 0.000 0.989 103 E CA 1.646 58.065 56.400 0.031 0.000 0.800 103 E CB -0.474 29.237 29.700 0.019 0.000 0.746 103 E HN 0.558 nan 8.360 nan 0.000 0.452 104 L N 0.252 121.511 121.223 0.059 0.000 2.056 104 L HA 0.047 4.344 4.340 -0.071 0.000 0.207 104 L C 2.322 179.249 176.870 0.096 0.000 1.078 104 L CA 2.547 57.422 54.840 0.058 0.000 0.749 104 L CB -0.935 41.167 42.059 0.072 0.000 0.901 104 L HN 0.584 nan 8.230 nan 0.000 0.433 105 W N 0.410 121.658 121.300 -0.087 0.000 2.358 105 W HA -0.245 4.371 4.660 -0.073 0.000 0.303 105 W C 1.787 178.255 176.519 -0.086 0.000 1.208 105 W CA 1.321 58.598 57.345 -0.114 0.000 1.274 105 W CB 0.008 29.392 29.460 -0.128 0.000 1.138 105 W HN 0.254 nan 8.180 nan 0.000 0.515 106 D N 0.392 120.713 120.400 -0.132 0.000 2.178 106 D HA -0.216 4.381 4.640 -0.071 0.000 0.201 106 D C 1.933 178.093 176.300 -0.233 0.000 0.980 106 D CA 1.545 55.395 54.000 -0.250 0.000 0.842 106 D CB -0.426 40.310 40.800 -0.106 0.000 0.948 106 D HN 0.251 nan 8.370 nan 0.000 0.472 107 K N 0.715 121.027 120.400 -0.146 0.000 2.148 107 K HA -0.059 4.218 4.320 -0.071 0.000 0.204 107 K C 1.910 178.415 176.600 -0.158 0.000 1.050 107 K CA 0.807 57.021 56.287 -0.121 0.000 0.942 107 K CB 0.071 32.532 32.500 -0.065 0.000 0.724 107 K HN 0.289 nan 8.250 nan 0.000 0.446 108 I N -3.261 117.183 120.570 -0.210 0.000 4.018 108 I HA 0.128 4.256 4.170 -0.071 0.000 0.337 108 I C 1.669 177.562 176.117 -0.373 0.000 1.327 108 I CA -0.195 60.982 61.300 -0.205 0.000 1.100 108 I CB 0.188 38.134 38.000 -0.090 0.000 1.025 108 I HN -0.062 nan 8.210 nan 0.000 0.396 109 K N 2.341 122.343 120.400 -0.663 0.000 2.057 109 K HA -0.099 4.178 4.320 -0.071 0.000 0.207 109 K C 2.213 178.615 176.600 -0.330 0.000 1.049 109 K CA 1.728 57.498 56.287 -0.861 0.000 0.931 109 K CB -0.078 31.794 32.500 -1.047 0.000 0.714 109 K HN 0.480 nan 8.250 nan 0.000 0.440 110 A N 1.299 123.971 122.820 -0.247 0.000 1.933 110 A HA -0.231 4.046 4.320 -0.071 0.000 0.218 110 A C 2.006 179.498 177.584 -0.154 0.000 1.175 110 A CA 1.858 53.800 52.037 -0.157 0.000 0.628 110 A CB -0.587 18.332 19.000 -0.136 0.000 0.814 110 A HN 0.612 nan 8.150 nan 0.000 0.444 111 E N -0.039 120.062 120.200 -0.164 0.000 2.077 111 E HA -0.214 4.093 4.350 -0.071 0.000 0.193 111 E C 1.562 177.970 176.600 -0.320 0.000 0.989 111 E CA 1.332 57.607 56.400 -0.209 0.000 0.800 111 E CB -0.174 29.447 29.700 -0.131 0.000 0.746 111 E HN 0.606 nan 8.360 nan 0.000 0.452 112 N N 0.557 119.213 118.700 -0.072 0.000 2.331 112 N HA -0.103 4.594 4.740 -0.071 0.000 0.180 112 N C 1.488 177.127 175.510 0.215 0.000 1.019 112 N CA 0.616 53.797 53.050 0.219 0.000 0.881 112 N CB -0.012 38.761 38.487 0.476 0.000 0.972 112 N HN 0.249 nan 8.380 nan 0.000 0.435 113 E N 1.239 121.483 120.200 0.073 0.000 2.204 113 E HA -0.096 4.211 4.350 -0.071 0.000 0.195 113 E C 1.387 177.895 176.600 -0.153 0.000 0.990 113 E CA 0.718 57.051 56.400 -0.111 0.000 0.821 113 E CB 0.051 29.685 29.700 -0.110 0.000 0.750 113 E HN 0.410 nan 8.360 nan 0.000 0.477 114 K N -0.058 120.216 120.400 -0.210 0.000 2.366 114 K HA -0.037 4.240 4.320 -0.071 0.000 0.198 114 K C 0.251 176.763 176.600 -0.146 0.000 1.044 114 K CA 0.195 56.355 56.287 -0.211 0.000 0.973 114 K CB 0.047 32.386 32.500 -0.268 0.000 0.767 114 K HN 0.045 nan 8.250 nan 0.000 0.475 115 Y N 1.548 121.852 120.300 0.007 0.000 2.379 115 Y HA 0.053 4.564 4.550 -0.065 0.000 0.337 115 Y C 0.698 176.578 175.900 -0.033 0.000 1.238 115 Y CA -0.535 57.572 58.100 0.012 0.000 1.405 115 Y CB 0.405 38.900 38.460 0.058 0.000 1.310 115 Y HN -0.107 nan 8.280 nan 0.000 0.569 116 E N 1.010 121.298 120.200 0.147 0.000 2.145 116 E HA 0.244 4.551 4.350 -0.071 0.000 0.270 116 E C 0.880 177.455 176.600 -0.042 0.000 0.906 116 E CA -0.204 56.197 56.400 0.002 0.000 0.761 116 E CB 1.586 31.262 29.700 -0.041 0.000 1.116 116 E HN 0.891 nan 8.360 nan 0.000 0.408 117 G N 4.075 112.830 108.800 -0.075 0.000 2.513 117 G HA2 -0.347 3.570 3.960 -0.071 0.000 0.219 117 G HA3 -0.347 3.570 3.960 -0.071 0.000 0.219 117 G C 1.167 175.952 174.900 -0.192 0.000 1.160 117 G CA 1.086 46.127 45.100 -0.100 0.000 0.767 117 G HN 0.592 nan 8.290 nan 0.000 0.571 118 Q N -0.741 118.821 119.800 -0.398 0.000 2.050 118 Q HA -0.141 4.156 4.340 -0.071 0.000 0.202 118 Q C 2.614 178.315 176.000 -0.497 0.000 0.980 118 Q CA 1.510 56.915 55.803 -0.665 0.000 0.840 118 Q CB -0.236 27.595 28.738 -1.512 0.000 0.898 118 Q HN 0.497 nan 8.270 nan 0.000 0.424 119 Q N 1.007 120.557 119.800 -0.417 0.000 2.124 119 Q HA -0.170 4.128 4.340 -0.071 0.000 0.202 119 Q C 1.869 177.917 176.000 0.080 0.000 0.977 119 Q CA 1.079 56.919 55.803 0.061 0.000 0.850 119 Q CB -0.293 28.529 28.738 0.139 0.000 0.901 119 Q HN 0.336 nan 8.270 nan 0.000 0.429 120 L N -0.273 120.945 121.223 -0.008 0.000 2.042 120 L HA -0.122 4.175 4.340 -0.071 0.000 0.210 120 L C 2.035 178.901 176.870 -0.007 0.000 1.076 120 L CA 1.686 56.497 54.840 -0.048 0.000 0.749 120 L CB -0.882 41.091 42.059 -0.145 0.000 0.893 120 L HN 0.456 nan 8.230 nan 0.000 0.432 121 L N -0.036 121.199 121.223 0.019 0.000 2.012 121 L HA -0.110 4.187 4.340 -0.071 0.000 0.210 121 L C 2.511 179.505 176.870 0.206 0.000 1.073 121 L CA 2.164 57.062 54.840 0.097 0.000 0.748 121 L CB -1.230 40.888 42.059 0.097 0.000 0.891 121 L HN 0.291 nan 8.230 nan 0.000 0.431 122 A N -0.696 122.245 122.820 0.202 0.000 1.883 122 A HA -0.224 4.053 4.320 -0.071 0.000 0.217 122 A C 2.004 179.657 177.584 0.114 0.000 1.186 122 A CA 1.976 54.144 52.037 0.218 0.000 0.624 122 A CB -0.887 18.260 19.000 0.245 0.000 0.822 122 A HN 0.563 nan 8.150 nan 0.000 0.444 123 D N -0.001 120.440 120.400 0.068 0.000 2.117 123 D HA -0.079 4.518 4.640 -0.071 0.000 0.198 123 D C 1.990 178.304 176.300 0.023 0.000 0.982 123 D CA 0.899 54.912 54.000 0.021 0.000 0.828 123 D CB -0.387 40.433 40.800 0.033 0.000 0.967 123 D HN 0.441 nan 8.370 nan 0.000 0.464 124 L N 0.416 121.657 121.223 0.029 0.000 2.046 124 L HA -0.154 4.143 4.340 -0.071 0.000 0.208 124 L C 2.533 179.413 176.870 0.017 0.000 1.077 124 L CA 0.717 55.565 54.840 0.014 0.000 0.747 124 L CB -0.324 41.737 42.059 0.005 0.000 0.896 124 L HN -0.049 nan 8.230 nan 0.000 0.432 125 V N -0.476 119.470 119.914 0.053 0.000 2.307 125 V HA -0.280 3.797 4.120 -0.071 0.000 0.245 125 V C 2.364 178.438 176.094 -0.034 0.000 1.045 125 V CA 1.861 64.159 62.300 -0.004 0.000 1.024 125 V CB -0.319 31.498 31.823 -0.010 0.000 0.651 125 V HN 0.383 nan 8.190 nan 0.000 0.449 126 M N 0.240 119.841 119.600 0.003 0.000 2.319 126 M HA -0.058 4.379 4.480 -0.071 0.000 0.265 126 M C 1.432 177.712 176.300 -0.033 0.000 1.068 126 M CA 1.204 56.482 55.300 -0.035 0.000 1.118 126 M CB -0.297 32.256 32.600 -0.080 0.000 1.395 126 M HN 0.335 nan 8.290 nan 0.000 0.435 127 N N -0.275 118.413 118.700 -0.019 0.000 2.280 127 N HA 0.058 4.756 4.740 -0.071 0.000 0.192 127 N C 0.299 175.805 175.510 -0.007 0.000 1.109 127 N CA 0.132 53.176 53.050 -0.010 0.000 0.855 127 N CB 0.271 38.759 38.487 0.002 0.000 0.974 127 N HN 0.089 nan 8.380 nan 0.000 0.482 128 S N 0.705 116.396 115.700 -0.015 0.000 2.580 128 S HA 0.080 4.508 4.470 -0.071 0.000 0.274 128 S C 1.248 175.838 174.600 -0.016 0.000 1.329 128 S CA -0.397 57.794 58.200 -0.015 0.000 1.036 128 S CB 1.117 64.303 63.200 -0.024 0.000 0.919 128 S HN 0.045 nan 8.310 nan 0.000 0.515 129 E N 2.197 122.391 120.200 -0.011 0.000 2.028 129 E HA 0.030 4.337 4.350 -0.071 0.000 0.190 129 E C 0.293 176.883 176.600 -0.016 0.000 0.984 129 E CA 1.060 57.454 56.400 -0.010 0.000 0.800 129 E CB -0.123 29.574 29.700 -0.004 0.000 0.758 129 E HN 0.644 nan 8.360 nan 0.000 0.448 130 E N 1.159 121.348 120.200 -0.019 0.000 2.250 130 E HA 0.254 4.561 4.350 -0.071 0.000 0.265 130 E C 0.081 176.661 176.600 -0.034 0.000 1.033 130 E CA -0.479 55.907 56.400 -0.023 0.000 0.888 130 E CB 1.092 30.780 29.700 -0.020 0.000 1.151 130 E HN -0.040 nan 8.360 nan 0.000 0.412 131 K N 0.155 120.531 120.400 -0.040 0.000 2.286 131 K HA 0.212 4.489 4.320 -0.071 0.000 0.256 131 K C -0.280 176.287 176.600 -0.055 0.000 0.999 131 K CA -0.105 56.149 56.287 -0.056 0.000 0.908 131 K CB 0.494 32.961 32.500 -0.055 0.000 0.981 131 K HN 0.135 nan 8.250 nan 0.000 0.500 132 V N 1.379 121.249 119.914 -0.074 0.000 2.604 132 V HA 0.176 4.253 4.120 -0.071 0.000 0.305 132 V C -0.270 175.790 176.094 -0.057 0.000 1.043 132 V CA -0.820 61.442 62.300 -0.063 0.000 0.888 132 V CB 2.078 33.861 31.823 -0.068 0.000 0.995 132 V HN 0.746 nan 8.190 nan 0.000 0.429 133 T N 5.814 120.349 114.554 -0.032 0.000 2.767 133 T HA 0.605 4.912 4.350 -0.071 0.000 0.288 133 T C -0.182 174.520 174.700 0.003 0.000 0.963 133 T CA -0.002 62.094 62.100 -0.006 0.000 1.019 133 T CB 0.446 69.322 68.868 0.014 0.000 0.923 133 T HN 0.384 nan 8.240 nan 0.000 0.468 134 I N 2.569 123.152 120.570 0.020 0.000 2.321 134 I HA 0.307 4.434 4.170 -0.071 0.000 0.291 134 I C 0.330 176.479 176.117 0.054 0.000 0.998 134 I CA -0.655 60.668 61.300 0.039 0.000 1.227 134 I CB 1.073 39.115 38.000 0.070 0.000 1.368 134 I HN 0.586 nan 8.210 nan 0.000 0.466 135 C N 8.200 127.527 119.300 0.046 0.000 2.246 135 C HA 0.545 4.962 4.460 -0.071 0.000 0.329 135 C C 0.154 175.178 174.990 0.056 0.000 1.221 135 C CA -0.315 58.737 59.018 0.056 0.000 1.697 135 C CB -0.437 27.327 27.740 0.040 0.000 2.312 135 C HN 0.564 nan 8.230 nan 0.000 0.509 136 V N 7.332 127.284 119.914 0.064 0.000 2.333 136 V HA 0.350 4.428 4.120 -0.071 0.000 0.274 136 V C 1.199 177.328 176.094 0.058 0.000 1.028 136 V CA 0.139 62.472 62.300 0.055 0.000 0.851 136 V CB 1.167 33.018 31.823 0.046 0.000 1.000 136 V HN 0.961 nan 8.190 nan 0.000 0.456 137 T N 0.485 115.068 114.554 0.049 0.000 3.044 137 T HA 0.363 4.670 4.350 -0.071 0.000 0.260 137 T C 0.772 175.479 174.700 0.012 0.000 1.019 137 T CA 0.435 62.561 62.100 0.044 0.000 0.921 137 T CB 0.639 69.530 68.868 0.039 0.000 1.053 137 T HN 0.717 nan 8.240 nan 0.000 0.533 138 G N 1.517 110.309 108.800 -0.014 0.000 3.107 138 G HA2 0.697 4.614 3.960 -0.071 0.000 0.232 138 G HA3 0.697 4.614 3.960 -0.071 0.000 0.232 138 G C -2.988 171.878 174.900 -0.056 0.000 1.339 138 G CA -1.980 43.073 45.100 -0.079 0.000 1.033 138 G HN 0.051 nan 8.290 nan 0.000 0.567 139 P HA 0.192 nan 4.420 nan 0.000 0.271 139 P C 0.418 177.746 177.300 0.047 0.000 1.233 139 P CA -0.163 62.942 63.100 0.010 0.000 0.789 139 P CB 0.759 32.472 31.700 0.023 0.000 0.951 140 L N 0.463 121.746 121.223 0.101 0.000 2.629 140 L HA 0.013 4.311 4.340 -0.071 0.000 0.230 140 L C 1.703 178.630 176.870 0.095 0.000 1.151 140 L CA 0.457 55.334 54.840 0.062 0.000 0.924 140 L CB -0.503 41.560 42.059 0.007 0.000 1.137 140 L HN 0.343 nan 8.230 nan 0.000 0.457 141 S N 0.260 116.052 115.700 0.153 0.000 2.383 141 S HA -0.150 4.277 4.470 -0.071 0.000 0.229 141 S C 1.653 176.335 174.600 0.137 0.000 1.030 141 S CA 1.358 59.665 58.200 0.178 0.000 1.002 141 S CB -0.190 63.180 63.200 0.284 0.000 0.829 141 S HN 0.570 nan 8.310 nan 0.000 0.467 142 N N 1.109 119.858 118.700 0.082 0.000 2.250 142 N HA 0.022 4.719 4.740 -0.071 0.000 0.181 142 N C 1.770 177.334 175.510 0.091 0.000 1.017 142 N CA 0.821 53.899 53.050 0.048 0.000 0.866 142 N CB -0.523 37.954 38.487 -0.017 0.000 0.985 142 N HN 0.242 nan 8.380 nan 0.000 0.429 143 V N 1.955 121.922 119.914 0.088 0.000 2.358 143 V HA -0.134 3.943 4.120 -0.071 0.000 0.246 143 V C 2.541 178.675 176.094 0.066 0.000 1.047 143 V CA 1.672 64.036 62.300 0.106 0.000 1.035 143 V CB -0.944 30.955 31.823 0.128 0.000 0.658 143 V HN 0.255 nan 8.190 nan 0.000 0.452 144 A N -0.902 121.967 122.820 0.082 0.000 1.940 144 A HA -0.297 3.980 4.320 -0.071 0.000 0.219 144 A C 1.977 179.613 177.584 0.086 0.000 1.176 144 A CA 2.023 54.103 52.037 0.072 0.000 0.631 144 A CB -0.944 18.105 19.000 0.082 0.000 0.814 144 A HN 0.756 nan 8.150 nan 0.000 0.446 145 W N -0.012 121.238 121.300 -0.083 0.000 2.358 145 W HA -0.224 4.388 4.660 -0.079 0.000 0.303 145 W C 2.215 178.627 176.519 -0.178 0.000 1.208 145 W CA 1.874 59.159 57.345 -0.101 0.000 1.274 145 W CB -0.402 29.019 29.460 -0.066 0.000 1.138 145 W HN 0.356 nan 8.180 nan 0.000 0.515 146 C N 0.080 119.424 119.300 0.072 0.000 2.440 146 C HA -0.134 4.283 4.460 -0.071 0.000 0.278 146 C C 2.645 177.374 174.990 -0.436 0.000 1.295 146 C CA 1.040 59.833 59.018 -0.374 0.000 1.738 146 C CB -1.405 25.524 27.740 -1.351 0.000 1.987 146 C HN 0.354 nan 8.230 nan 0.000 0.492 147 I N 1.024 121.447 120.570 -0.245 0.000 2.252 147 I HA -0.175 3.953 4.170 -0.071 0.000 0.245 147 I C 2.124 178.185 176.117 -0.093 0.000 1.102 147 I CA 1.498 62.783 61.300 -0.026 0.000 1.385 147 I CB -0.501 37.533 38.000 0.057 0.000 1.064 147 I HN 0.302 nan 8.210 nan 0.000 0.414 148 D N 0.723 121.023 120.400 -0.167 0.000 2.144 148 D HA -0.202 4.395 4.640 -0.071 0.000 0.199 148 D C 2.084 178.170 176.300 -0.356 0.000 0.984 148 D CA 1.244 55.112 54.000 -0.220 0.000 0.834 148 D CB -0.096 40.569 40.800 -0.225 0.000 0.955 148 D HN 0.287 nan 8.370 nan 0.000 0.465 149 K N -0.827 119.227 120.400 -0.577 0.000 2.098 149 K HA -0.062 4.215 4.320 -0.071 0.000 0.203 149 K C 1.224 177.376 176.600 -0.746 0.000 1.051 149 K CA 0.785 56.572 56.287 -0.833 0.000 0.957 149 K CB 0.156 31.803 32.500 -1.422 0.000 0.738 149 K HN 0.162 nan 8.250 nan 0.000 0.447 150 Y N -0.523 119.653 120.300 -0.206 0.000 2.426 150 Y HA 0.245 4.761 4.550 -0.057 0.000 0.249 150 Y C 1.276 177.184 175.900 0.012 0.000 1.103 150 Y CA -0.133 57.927 58.100 -0.066 0.000 1.256 150 Y CB 0.911 39.376 38.460 0.008 0.000 1.208 150 Y HN 0.279 nan 8.280 nan 0.000 0.519 151 G N 2.187 111.059 108.800 0.119 0.000 2.652 151 G HA2 -0.537 3.380 3.960 -0.071 0.000 0.318 151 G HA3 -0.537 3.380 3.960 -0.071 0.000 0.318 151 G C 1.114 176.121 174.900 0.178 0.000 1.295 151 G CA 1.275 46.446 45.100 0.118 0.000 0.999 151 G HN 0.505 nan 8.290 nan 0.000 0.548 152 E N 0.366 120.634 120.200 0.113 0.000 2.265 152 E HA -0.044 4.263 4.350 -0.071 0.000 0.196 152 E C 2.088 178.746 176.600 0.098 0.000 0.996 152 E CA 2.024 58.478 56.400 0.091 0.000 0.832 152 E CB -0.080 29.651 29.700 0.051 0.000 0.756 152 E HN 0.431 nan 8.360 nan 0.000 0.491 153 K N -0.198 120.282 120.400 0.132 0.000 2.209 153 K HA -0.096 4.181 4.320 -0.071 0.000 0.204 153 K C 1.761 178.441 176.600 0.133 0.000 1.048 153 K CA 1.237 57.594 56.287 0.117 0.000 0.940 153 K CB -0.435 32.153 32.500 0.146 0.000 0.729 153 K HN 0.363 nan 8.250 nan 0.000 0.451 154 F N 1.508 121.486 119.950 0.048 0.000 2.243 154 F HA -0.125 4.400 4.527 -0.003 0.000 0.287 154 F C 2.335 178.151 175.800 0.026 0.000 1.067 154 F CA 1.686 59.703 58.000 0.027 0.000 1.304 154 F CB -0.643 38.416 39.000 0.098 0.000 1.087 154 F HN 0.053 nan 8.300 nan 0.000 0.513 155 T N -1.415 113.151 114.554 0.021 0.000 2.833 155 T HA -0.182 4.126 4.350 -0.071 0.000 0.269 155 T C 2.148 176.762 174.700 -0.142 0.000 1.054 155 T CA 1.391 63.419 62.100 -0.120 0.000 1.135 155 T CB -1.275 67.627 68.868 0.056 0.000 0.869 155 T HN 0.398 nan 8.240 nan 0.000 0.466 156 S N 1.095 116.749 115.700 -0.076 0.000 2.474 156 S HA 0.036 4.463 4.470 -0.071 0.000 0.235 156 S C 1.812 176.353 174.600 -0.099 0.000 0.997 156 S CA 0.276 58.438 58.200 -0.064 0.000 0.949 156 S CB -0.323 62.862 63.200 -0.026 0.000 0.766 156 S HN 0.336 nan 8.310 nan 0.000 0.517 157 K N 1.011 121.311 120.400 -0.166 0.000 2.374 157 K HA 0.343 4.620 4.320 -0.071 0.000 0.196 157 K C -0.232 176.239 176.600 -0.215 0.000 1.023 157 K CA 0.026 56.212 56.287 -0.169 0.000 1.103 157 K CB 0.599 32.998 32.500 -0.167 0.000 0.848 157 K HN 0.308 nan 8.250 nan 0.000 0.528 158 V N 1.889 121.642 119.914 -0.269 0.000 2.432 158 V HA 0.057 4.135 4.120 -0.071 0.000 0.275 158 V C 1.534 177.557 176.094 -0.119 0.000 1.043 158 V CA -0.168 61.992 62.300 -0.234 0.000 0.925 158 V CB 1.643 33.282 31.823 -0.307 0.000 0.985 158 V HN 0.130 nan 8.190 nan 0.000 0.466 159 E N 4.055 124.207 120.200 -0.080 0.000 2.015 159 E HA -0.080 4.228 4.350 -0.071 0.000 0.191 159 E C 0.649 177.238 176.600 -0.018 0.000 0.991 159 E CA 1.617 57.992 56.400 -0.041 0.000 0.802 159 E CB 0.290 29.973 29.700 -0.029 0.000 0.759 159 E HN 0.904 nan 8.360 nan 0.000 0.447 160 E N -2.507 117.691 120.200 -0.003 0.000 2.409 160 E HA 0.327 4.634 4.350 -0.071 0.000 0.280 160 E C -1.480 175.147 176.600 0.045 0.000 1.079 160 E CA -0.850 55.571 56.400 0.034 0.000 0.840 160 E CB 0.576 30.316 29.700 0.067 0.000 1.309 160 E HN 0.034 nan 8.360 nan 0.000 0.447 161 C N 1.662 121.001 119.300 0.065 0.000 2.322 161 C HA 0.586 5.003 4.460 -0.071 0.000 0.324 161 C C -0.329 174.723 174.990 0.104 0.000 1.284 161 C CA -0.408 58.651 59.018 0.069 0.000 1.606 161 C CB 0.633 28.400 27.740 0.046 0.000 2.251 161 C HN 0.451 nan 8.230 nan 0.000 0.502 162 V N 6.021 126.009 119.914 0.123 0.000 2.357 162 V HA 0.478 4.555 4.120 -0.071 0.000 0.284 162 V C -0.121 176.066 176.094 0.155 0.000 1.018 162 V CA -0.121 62.281 62.300 0.171 0.000 0.841 162 V CB 0.962 32.916 31.823 0.219 0.000 0.991 162 V HN 0.714 nan 8.190 nan 0.000 0.437 163 I N 5.321 126.003 120.570 0.187 0.000 2.433 163 I HA 0.465 4.592 4.170 -0.071 0.000 0.292 163 I C -0.125 176.131 176.117 0.233 0.000 1.001 163 I CA -0.493 60.908 61.300 0.168 0.000 1.119 163 I CB 1.879 39.960 38.000 0.135 0.000 1.289 163 I HN 0.446 nan 8.210 nan 0.000 0.438 164 M N 5.664 125.373 119.600 0.183 0.000 2.113 164 M HA 0.670 5.108 4.480 -0.071 0.000 0.352 164 M C -0.310 176.091 176.300 0.167 0.000 1.170 164 M CA 0.031 55.452 55.300 0.203 0.000 1.053 164 M CB 0.300 32.995 32.600 0.157 0.000 1.601 164 M HN 0.834 nan 8.290 nan 0.000 0.459 165 G N 2.362 111.271 108.800 0.181 0.000 2.358 165 G HA2 0.499 4.417 3.960 -0.071 0.000 0.301 165 G HA3 0.499 4.417 3.960 -0.071 0.000 0.301 165 G C -0.657 174.321 174.900 0.131 0.000 1.539 165 G CA 0.300 45.489 45.100 0.149 0.000 0.893 165 G HN 1.294 nan 8.290 nan 0.000 0.636 166 G N -1.015 107.826 108.800 0.069 0.000 2.796 166 G HA2 0.542 4.460 3.960 -0.071 0.000 0.571 166 G HA3 0.542 4.460 3.960 -0.071 0.000 0.571 166 G C -0.022 174.859 174.900 -0.032 0.000 1.370 166 G CA 0.751 45.848 45.100 -0.004 0.000 0.856 166 G HN 2.768 nan 8.290 nan 0.000 0.538 167 A N -1.440 121.338 122.820 -0.069 0.000 2.500 167 A HA 0.790 5.067 4.320 -0.071 0.000 0.288 167 A C 0.406 177.938 177.584 -0.086 0.000 1.045 167 A CA 0.575 52.574 52.037 -0.064 0.000 0.830 167 A CB 1.373 20.337 19.000 -0.059 0.000 1.337 167 A HN 1.885 nan 8.150 nan 0.000 0.400 168 V N 1.105 120.966 119.914 -0.087 0.000 2.627 168 V HA 0.116 4.193 4.120 -0.071 0.000 0.239 168 V C 0.917 176.963 176.094 -0.080 0.000 1.077 168 V CA 1.457 63.696 62.300 -0.101 0.000 1.103 168 V CB -0.022 31.732 31.823 -0.116 0.000 0.802 168 V HN 0.783 nan 8.190 nan 0.000 0.482 169 D N 0.221 120.582 120.400 -0.065 0.000 2.479 169 D HA 0.268 4.865 4.640 -0.071 0.000 0.218 169 D C 0.041 176.318 176.300 -0.037 0.000 1.177 169 D CA 0.526 54.495 54.000 -0.051 0.000 0.830 169 D CB 1.533 42.303 40.800 -0.049 0.000 1.014 169 D HN 0.434 nan 8.370 nan 0.000 0.503 170 V N -2.545 117.348 119.914 -0.035 0.000 3.141 170 V HA 0.607 4.684 4.120 -0.071 0.000 0.312 170 V C 0.159 176.245 176.094 -0.013 0.000 1.157 170 V CA -1.228 61.060 62.300 -0.020 0.000 1.041 170 V CB 2.573 34.385 31.823 -0.019 0.000 1.071 170 V HN -0.254 nan 8.190 nan 0.000 0.441 171 R N 0.810 121.316 120.500 0.011 0.000 2.774 171 R HA 0.431 4.728 4.340 -0.071 0.000 0.269 171 R C 0.719 177.036 176.300 0.029 0.000 1.068 171 R CA 0.527 56.650 56.100 0.037 0.000 1.180 171 R CB 0.511 30.865 30.300 0.090 0.000 1.077 171 R HN 1.142 nan 8.270 nan 0.000 0.513 172 G N 0.153 108.965 108.800 0.020 0.000 2.543 172 G HA2 0.059 3.976 3.960 -0.071 0.000 0.267 172 G HA3 0.059 3.976 3.960 -0.071 0.000 0.267 172 G C 0.311 175.112 174.900 -0.165 0.000 1.406 172 G CA -0.289 44.762 45.100 -0.082 0.000 1.048 172 G HN 0.692 nan 8.290 nan 0.000 0.548 173 N N -2.306 116.128 118.700 -0.442 0.000 2.184 173 N HA 0.076 4.773 4.740 -0.071 0.000 0.234 173 N C -0.600 174.216 175.510 -1.158 0.000 1.282 173 N CA -0.214 52.337 53.050 -0.832 0.000 0.877 173 N CB 0.784 39.107 38.487 -0.274 0.000 1.184 173 N HN 0.180 nan 8.380 nan 0.000 0.510 174 V N 2.083 121.363 119.914 -1.056 0.000 2.304 174 V HA 0.376 4.453 4.120 -0.071 0.000 0.262 174 V C -0.856 174.870 176.094 -0.614 0.000 1.061 174 V CA -0.325 61.322 62.300 -1.087 0.000 0.872 174 V CB -0.776 30.138 31.823 -1.516 0.000 1.077 174 V HN 0.136 nan 8.190 nan 0.000 0.480 175 F N 6.240 126.108 119.950 -0.136 0.000 2.311 175 F HA 0.637 5.122 4.527 -0.070 0.000 0.371 175 F C -0.003 175.777 175.800 -0.033 0.000 1.083 175 F CA -0.628 57.327 58.000 -0.075 0.000 1.113 175 F CB 0.841 39.841 39.000 0.000 0.000 1.349 175 F HN 0.224 nan 8.300 nan 0.000 0.470 176 L N 3.325 124.600 121.223 0.086 0.000 2.327 176 L HA 0.465 4.763 4.340 -0.071 0.000 0.258 176 L C -1.741 175.157 176.870 0.046 0.000 1.024 176 L CA -2.076 52.802 54.840 0.064 0.000 0.825 176 L CB 2.213 44.277 42.059 0.008 0.000 1.386 176 L HN 0.149 nan 8.230 nan 0.000 0.417 177 P HA -0.159 nan 4.420 nan 0.000 0.217 177 P C 1.002 178.314 177.300 0.020 0.000 1.148 177 P CA 1.151 64.272 63.100 0.034 0.000 0.828 177 P CB 0.192 31.916 31.700 0.039 0.000 0.783 178 S N -2.949 112.763 115.700 0.019 0.000 2.577 178 S HA 0.127 4.554 4.470 -0.071 0.000 0.219 178 S C 0.738 175.335 174.600 -0.006 0.000 0.962 178 S CA -0.128 58.080 58.200 0.012 0.000 0.921 178 S CB -1.037 62.179 63.200 0.026 0.000 0.789 178 S HN 0.208 nan 8.310 nan 0.000 0.497 179 T N -0.427 114.111 114.554 -0.027 0.000 2.942 179 T HA 0.532 4.840 4.350 -0.071 0.000 0.289 179 T C -0.094 174.588 174.700 -0.030 0.000 1.044 179 T CA -0.322 61.741 62.100 -0.061 0.000 1.023 179 T CB 1.721 70.478 68.868 -0.186 0.000 1.123 179 T HN 0.100 nan 8.240 nan 0.000 0.512 180 D N -1.264 119.116 120.400 -0.034 0.000 2.363 180 D HA 0.217 4.815 4.640 -0.071 0.000 0.214 180 D C 1.516 177.831 176.300 0.023 0.000 1.093 180 D CA 0.263 54.256 54.000 -0.012 0.000 0.837 180 D CB -0.586 40.201 40.800 -0.021 0.000 0.948 180 D HN 1.235 nan 8.370 nan 0.000 0.507 181 G N 0.600 109.436 108.800 0.061 0.000 2.148 181 G HA2 -0.346 3.571 3.960 -0.071 0.000 0.254 181 G HA3 -0.346 3.571 3.960 -0.071 0.000 0.254 181 G C 1.030 175.988 174.900 0.096 0.000 0.981 181 G CA 1.006 46.239 45.100 0.223 0.000 0.670 181 G HN 0.615 nan 8.290 nan 0.000 0.528 182 T N -2.918 111.623 114.554 -0.021 0.000 3.065 182 T HA 0.668 4.975 4.350 -0.071 0.000 0.252 182 T C 1.208 175.847 174.700 -0.102 0.000 1.099 182 T CA 1.395 63.468 62.100 -0.045 0.000 1.063 182 T CB 0.569 69.410 68.868 -0.045 0.000 0.948 182 T HN 1.588 nan 8.240 nan 0.000 0.506 183 A N 1.094 123.808 122.820 -0.177 0.000 2.282 183 A HA 0.660 4.937 4.320 -0.071 0.000 0.319 183 A C 0.032 177.434 177.584 -0.303 0.000 1.121 183 A CA -0.742 51.168 52.037 -0.212 0.000 0.836 183 A CB 0.894 19.760 19.000 -0.223 0.000 1.146 183 A HN 0.298 nan 8.150 nan 0.000 0.494 184 E N 0.739 120.811 120.200 -0.213 0.000 2.202 184 E HA 0.175 4.482 4.350 -0.071 0.000 0.272 184 E C -0.074 176.433 176.600 -0.156 0.000 0.951 184 E CA -0.682 55.602 56.400 -0.194 0.000 0.813 184 E CB 0.883 30.532 29.700 -0.084 0.000 1.151 184 E HN 0.728 nan 8.360 nan 0.000 0.398 185 W N 3.039 124.256 121.300 -0.138 0.000 2.335 185 W HA -0.203 4.414 4.660 -0.073 0.000 0.311 185 W C 1.823 178.342 176.519 0.001 0.000 1.213 185 W CA 1.079 58.371 57.345 -0.089 0.000 1.274 185 W CB -0.073 29.317 29.460 -0.116 0.000 1.148 185 W HN 0.561 nan 8.180 nan 0.000 0.498 186 N N -0.134 118.699 118.700 0.222 0.000 2.205 186 N HA -0.166 4.531 4.740 -0.071 0.000 0.186 186 N C 1.451 177.087 175.510 0.211 0.000 1.015 186 N CA 1.506 54.662 53.050 0.177 0.000 0.862 186 N CB -0.520 38.024 38.487 0.096 0.000 0.986 186 N HN 0.071 nan 8.380 nan 0.000 0.429 187 I N -0.595 120.080 120.570 0.176 0.000 2.400 187 I HA -0.158 3.969 4.170 -0.071 0.000 0.248 187 I C 1.996 178.204 176.117 0.151 0.000 1.109 187 I CA 0.562 61.967 61.300 0.175 0.000 1.425 187 I CB -1.358 36.729 38.000 0.144 0.000 1.094 187 I HN 0.086 nan 8.210 nan 0.000 0.425 188 Y N 0.409 120.682 120.300 -0.045 0.000 2.256 188 Y HA -0.288 4.219 4.550 -0.071 0.000 0.288 188 Y C 2.574 178.461 175.900 -0.022 0.000 1.155 188 Y CA 1.400 59.408 58.100 -0.152 0.000 1.203 188 Y CB -0.513 37.659 38.460 -0.480 0.000 0.980 188 Y HN 0.184 nan 8.280 nan 0.000 0.530 189 W N 1.265 122.517 121.300 -0.079 0.000 2.374 189 W HA -0.146 4.470 4.660 -0.072 0.000 0.288 189 W C 0.173 176.620 176.519 -0.120 0.000 1.218 189 W CA 2.078 59.368 57.345 -0.092 0.000 1.245 189 W CB 0.143 29.631 29.460 0.046 0.000 1.126 189 W HN 0.126 nan 8.180 nan 0.000 0.545 190 D N -2.612 117.879 120.400 0.151 0.000 2.584 190 D HA 0.142 4.740 4.640 -0.071 0.000 0.238 190 D C -2.126 174.206 176.300 0.053 0.000 1.302 190 D CA -1.538 52.484 54.000 0.037 0.000 0.884 190 D CB 0.769 41.688 40.800 0.199 0.000 1.456 190 D HN -0.188 nan 8.370 nan 0.000 0.528 191 P HA -0.064 nan 4.420 nan 0.000 0.215 191 P C 1.307 178.636 177.300 0.047 0.000 1.157 191 P CA 1.517 64.628 63.100 0.018 0.000 0.863 191 P CB 0.328 32.006 31.700 -0.037 0.000 0.787 192 A N -0.604 122.226 122.820 0.015 0.000 1.908 192 A HA -0.198 4.080 4.320 -0.071 0.000 0.218 192 A C 2.371 179.989 177.584 0.057 0.000 1.181 192 A CA 2.290 54.345 52.037 0.030 0.000 0.627 192 A CB -1.615 17.387 19.000 0.003 0.000 0.818 192 A HN 0.128 nan 8.150 nan 0.000 0.445 193 S N -0.369 115.371 115.700 0.067 0.000 2.383 193 S HA 0.010 4.437 4.470 -0.071 0.000 0.227 193 S C 2.281 176.931 174.600 0.083 0.000 1.026 193 S CA 1.058 59.307 58.200 0.082 0.000 0.981 193 S CB -0.406 62.862 63.200 0.112 0.000 0.818 193 S HN 0.797 nan 8.310 nan 0.000 0.472 194 A N 1.686 124.576 122.820 0.117 0.000 1.902 194 A HA -0.129 4.148 4.320 -0.071 0.000 0.217 194 A C 2.004 179.733 177.584 0.240 0.000 1.181 194 A CA 1.813 53.946 52.037 0.161 0.000 0.623 194 A CB -0.494 18.674 19.000 0.280 0.000 0.818 194 A HN 0.479 nan 8.150 nan 0.000 0.443 195 K N -0.854 119.670 120.400 0.206 0.000 2.057 195 K HA -0.138 4.140 4.320 -0.071 0.000 0.207 195 K C 2.005 178.708 176.600 0.172 0.000 1.049 195 K CA 1.875 58.291 56.287 0.215 0.000 0.931 195 K CB -0.370 32.213 32.500 0.137 0.000 0.714 195 K HN 0.410 nan 8.250 nan 0.000 0.440 196 T N 0.569 115.184 114.554 0.101 0.000 2.720 196 T HA -0.124 4.183 4.350 -0.071 0.000 0.268 196 T C 1.806 176.531 174.700 0.042 0.000 1.037 196 T CA 1.537 63.674 62.100 0.061 0.000 1.144 196 T CB -0.118 68.773 68.868 0.040 0.000 0.864 196 T HN 0.019 nan 8.240 nan 0.000 0.444 197 V N 0.417 120.330 119.914 -0.003 0.000 2.307 197 V HA -0.066 4.011 4.120 -0.071 0.000 0.245 197 V C 2.020 178.051 176.094 -0.104 0.000 1.045 197 V CA 1.563 63.804 62.300 -0.099 0.000 1.024 197 V CB -0.729 30.942 31.823 -0.253 0.000 0.651 197 V HN 0.471 nan 8.190 nan 0.000 0.449 198 F N 0.997 120.997 119.950 0.083 0.000 2.365 198 F HA 0.016 4.503 4.527 -0.066 0.000 0.300 198 F C 2.167 178.006 175.800 0.065 0.000 1.090 198 F CA 1.045 59.101 58.000 0.094 0.000 1.408 198 F CB -0.303 38.771 39.000 0.123 0.000 1.060 198 F HN 0.276 nan 8.300 nan 0.000 0.534 199 G N -1.761 107.145 108.800 0.177 0.000 3.126 199 G HA2 -0.036 3.882 3.960 -0.071 0.000 0.224 199 G HA3 -0.036 3.882 3.960 -0.071 0.000 0.224 199 G C -0.194 174.621 174.900 -0.143 0.000 1.142 199 G CA -0.121 44.934 45.100 -0.075 0.000 0.759 199 G HN 0.267 nan 8.290 nan 0.000 0.550 200 C N 3.459 122.733 119.300 -0.043 0.000 2.555 200 C HA 0.482 4.899 4.460 -0.071 0.000 0.385 200 C C -1.540 173.423 174.990 -0.044 0.000 1.296 200 C CA -2.238 56.761 59.018 -0.032 0.000 1.757 200 C CB 0.479 28.229 27.740 0.017 0.000 2.445 200 C HN 0.272 nan 8.230 nan 0.000 0.571 201 P HA 0.300 nan 4.420 nan 0.000 0.274 201 P C 0.526 177.824 177.300 -0.004 0.000 1.237 201 P CA 0.974 64.047 63.100 -0.044 0.000 0.793 201 P CB 0.578 32.246 31.700 -0.053 0.000 0.977 202 G N -0.273 108.533 108.800 0.010 0.000 2.179 202 G HA2 -0.198 3.719 3.960 -0.071 0.000 0.257 202 G HA3 -0.198 3.719 3.960 -0.071 0.000 0.257 202 G C -0.517 174.397 174.900 0.023 0.000 1.010 202 G CA 0.280 45.392 45.100 0.019 0.000 0.736 202 G HN 0.638 nan 8.290 nan 0.000 0.513 203 L N -0.324 120.920 121.223 0.035 0.000 2.439 203 L HA 0.742 5.039 4.340 -0.071 0.000 0.270 203 L C 0.108 177.021 176.870 0.073 0.000 0.972 203 L CA -1.246 53.617 54.840 0.038 0.000 0.836 203 L CB 1.585 43.669 42.059 0.043 0.000 1.255 203 L HN 0.252 nan 8.230 nan 0.000 0.404 204 R N 4.415 124.961 120.500 0.077 0.000 2.308 204 R HA 0.627 4.925 4.340 -0.071 0.000 0.305 204 R C -0.900 175.488 176.300 0.147 0.000 1.053 204 R CA -0.390 55.792 56.100 0.137 0.000 0.957 204 R CB 0.628 30.980 30.300 0.086 0.000 1.022 204 R HN 0.711 nan 8.270 nan 0.000 0.461 205 R N 4.517 125.157 120.500 0.233 0.000 2.575 205 R HA 0.443 4.740 4.340 -0.071 0.000 0.293 205 R C -0.888 175.579 176.300 0.279 0.000 0.983 205 R CA -0.893 55.331 56.100 0.206 0.000 0.887 205 R CB 1.718 32.130 30.300 0.187 0.000 1.184 205 R HN 0.431 nan 8.270 nan 0.000 0.445 206 I N 3.426 124.113 120.570 0.196 0.000 2.404 206 I HA 0.394 4.521 4.170 -0.071 0.000 0.293 206 I C -0.101 176.085 176.117 0.115 0.000 0.992 206 I CA -0.642 60.730 61.300 0.119 0.000 1.149 206 I CB 1.612 39.604 38.000 -0.013 0.000 1.315 206 I HN 0.660 nan 8.210 nan 0.000 0.446 207 M N 6.375 125.992 119.600 0.029 0.000 2.134 207 M HA 0.456 4.893 4.480 -0.071 0.000 0.310 207 M C -1.841 174.377 176.300 -0.136 0.000 0.966 207 M CA -0.482 54.868 55.300 0.083 0.000 0.922 207 M CB 1.324 34.014 32.600 0.150 0.000 1.537 207 M HN 0.318 nan 8.290 nan 0.000 0.424 208 F N 3.766 123.733 119.950 0.029 0.000 2.351 208 F HA 0.308 4.791 4.527 -0.075 0.000 0.362 208 F C 0.770 176.600 175.800 0.051 0.000 1.131 208 F CA -0.162 57.849 58.000 0.019 0.000 1.187 208 F CB 0.756 39.770 39.000 0.022 0.000 1.434 208 F HN 0.575 nan 8.300 nan 0.000 0.553 209 S N 2.289 118.022 115.700 0.056 0.000 2.707 209 S HA 0.435 4.862 4.470 -0.071 0.000 0.276 209 S C 1.233 175.871 174.600 0.063 0.000 1.179 209 S CA -0.860 57.371 58.200 0.052 0.000 0.992 209 S CB 0.957 64.142 63.200 -0.025 0.000 1.030 209 S HN 0.565 nan 8.310 nan 0.000 0.554 210 L N 0.396 121.643 121.223 0.040 0.000 2.261 210 L HA -0.154 4.144 4.340 -0.071 0.000 0.216 210 L C 1.853 178.712 176.870 -0.018 0.000 1.114 210 L CA 1.439 56.293 54.840 0.025 0.000 0.777 210 L CB -1.152 40.903 42.059 -0.006 0.000 0.910 210 L HN 0.694 nan 8.230 nan 0.000 0.440 211 D N -0.078 120.307 120.400 -0.025 0.000 2.133 211 D HA -0.210 4.387 4.640 -0.071 0.000 0.195 211 D C 2.291 178.576 176.300 -0.025 0.000 0.997 211 D CA 1.899 55.878 54.000 -0.035 0.000 0.840 211 D CB -0.042 40.726 40.800 -0.053 0.000 0.947 211 D HN 0.417 nan 8.370 nan 0.000 0.452 212 S N -0.918 114.775 115.700 -0.012 0.000 2.441 212 S HA -0.081 4.347 4.470 -0.071 0.000 0.224 212 S C 2.070 176.709 174.600 0.065 0.000 1.043 212 S CA 0.999 59.213 58.200 0.024 0.000 0.948 212 S CB -0.733 62.468 63.200 0.002 0.000 0.810 212 S HN 0.356 nan 8.310 nan 0.000 0.504 213 T N 0.724 115.329 114.554 0.085 0.000 2.915 213 T HA 0.006 4.313 4.350 -0.071 0.000 0.269 213 T C 1.566 176.201 174.700 -0.109 0.000 1.071 213 T CA 1.203 63.330 62.100 0.044 0.000 1.132 213 T CB -0.743 68.231 68.868 0.177 0.000 0.878 213 T HN 0.259 nan 8.240 nan 0.000 0.479 214 N N 1.965 120.557 118.700 -0.181 0.000 2.364 214 N HA -0.058 4.639 4.740 -0.071 0.000 0.183 214 N C 1.966 177.489 175.510 0.021 0.000 1.022 214 N CA 1.679 54.560 53.050 -0.280 0.000 0.883 214 N CB -0.599 37.780 38.487 -0.181 0.000 0.965 214 N HN 0.831 nan 8.380 nan 0.000 0.438 215 T N -2.947 111.625 114.554 0.030 0.000 3.148 215 T HA 0.136 4.443 4.350 -0.071 0.000 0.253 215 T C 0.531 175.276 174.700 0.075 0.000 1.134 215 T CA 0.028 62.165 62.100 0.063 0.000 1.051 215 T CB -0.081 68.816 68.868 0.049 0.000 0.959 215 T HN -0.155 nan 8.240 nan 0.000 0.525 216 V N 3.562 123.523 119.914 0.078 0.000 2.383 216 V HA 0.393 4.470 4.120 -0.071 0.000 0.261 216 V C -2.492 173.615 176.094 0.021 0.000 0.987 216 V CA -2.071 60.259 62.300 0.049 0.000 0.853 216 V CB 0.779 32.595 31.823 -0.011 0.000 1.095 216 V HN 0.293 nan 8.190 nan 0.000 0.461 217 P HA 0.260 nan 4.420 nan 0.000 0.276 217 P C -0.273 176.834 177.300 -0.321 0.000 1.244 217 P CA -0.148 62.777 63.100 -0.291 0.000 0.801 217 P CB 1.973 33.471 31.700 -0.338 0.000 1.006 218 V N 3.604 123.211 119.914 -0.511 0.000 2.387 218 V HA 0.193 4.270 4.120 -0.071 0.000 0.260 218 V C 1.101 177.067 176.094 -0.213 0.000 1.054 218 V CA 0.078 62.077 62.300 -0.501 0.000 0.967 218 V CB -0.672 30.653 31.823 -0.830 0.000 1.036 218 V HN 0.465 nan 8.190 nan 0.000 0.481 219 R N 2.872 123.361 120.500 -0.018 0.000 2.460 219 R HA 0.382 4.680 4.340 -0.071 0.000 0.303 219 R C 1.257 177.641 176.300 0.140 0.000 0.968 219 R CA -0.423 55.703 56.100 0.044 0.000 0.889 219 R CB 1.646 31.979 30.300 0.055 0.000 1.123 219 R HN 0.710 nan 8.270 nan 0.000 0.455 220 S N 3.454 119.203 115.700 0.083 0.000 2.365 220 S HA -0.122 4.306 4.470 -0.071 0.000 0.225 220 S C -0.951 173.718 174.600 0.115 0.000 1.039 220 S CA 1.448 59.704 58.200 0.094 0.000 1.033 220 S CB -0.526 62.705 63.200 0.052 0.000 0.887 220 S HN 0.635 nan 8.310 nan 0.000 0.447 221 P HA -0.116 nan 4.420 nan 0.000 0.218 221 P C 1.201 178.573 177.300 0.120 0.000 1.149 221 P CA 1.079 64.235 63.100 0.094 0.000 0.817 221 P CB -0.114 31.633 31.700 0.079 0.000 0.785 222 Y N 1.200 121.546 120.300 0.077 0.000 2.200 222 Y HA -0.141 4.366 4.550 -0.072 0.000 0.290 222 Y C 2.202 178.198 175.900 0.161 0.000 1.137 222 Y CA 1.193 59.346 58.100 0.088 0.000 1.163 222 Y CB -1.041 37.508 38.460 0.148 0.000 0.988 222 Y HN -0.324 nan 8.280 nan 0.000 0.518 223 V N 0.993 121.057 119.914 0.250 0.000 2.392 223 V HA -0.352 3.725 4.120 -0.071 0.000 0.249 223 V C 2.178 178.383 176.094 0.185 0.000 1.059 223 V CA 2.348 64.838 62.300 0.317 0.000 1.051 223 V CB -0.756 31.273 31.823 0.342 0.000 0.658 223 V HN 0.484 nan 8.190 nan 0.000 0.455 224 Q N -0.572 119.277 119.800 0.080 0.000 2.291 224 Q HA -0.161 4.136 4.340 -0.071 0.000 0.206 224 Q C 2.357 178.331 176.000 -0.043 0.000 0.976 224 Q CA 0.971 56.796 55.803 0.036 0.000 0.875 224 Q CB -0.199 28.555 28.738 0.027 0.000 0.927 224 Q HN 0.599 nan 8.270 nan 0.000 0.450 225 R N -0.427 119.960 120.500 -0.188 0.000 2.237 225 R HA -0.088 4.209 4.340 -0.071 0.000 0.219 225 R C 1.491 177.565 176.300 -0.376 0.000 1.080 225 R CA 0.784 56.697 56.100 -0.311 0.000 0.995 225 R CB -0.102 29.921 30.300 -0.460 0.000 0.875 225 R HN 0.259 nan 8.270 nan 0.000 0.462 226 F N -0.156 119.670 119.950 -0.207 0.000 2.451 226 F HA -0.023 4.461 4.527 -0.072 0.000 0.299 226 F C 2.402 178.154 175.800 -0.081 0.000 1.101 226 F CA 1.027 58.934 58.000 -0.156 0.000 1.436 226 F CB -0.321 38.583 39.000 -0.160 0.000 1.074 226 F HN 0.113 nan 8.300 nan 0.000 0.553 227 G N -0.752 108.082 108.800 0.057 0.000 2.534 227 G HA2 -0.218 3.700 3.960 -0.071 0.000 0.217 227 G HA3 -0.218 3.700 3.960 -0.071 0.000 0.217 227 G C 1.483 176.385 174.900 0.004 0.000 1.128 227 G CA 0.407 45.527 45.100 0.033 0.000 0.784 227 G HN 0.426 nan 8.290 nan 0.000 0.542 228 E N -0.013 120.170 120.200 -0.028 0.000 2.427 228 E HA -0.011 4.296 4.350 -0.071 0.000 0.196 228 E C 1.193 177.800 176.600 0.012 0.000 1.028 228 E CA 0.261 56.644 56.400 -0.028 0.000 0.864 228 E CB 0.037 29.697 29.700 -0.066 0.000 0.813 228 E HN 0.514 nan 8.360 nan 0.000 0.514 229 Q N -0.009 119.821 119.800 0.051 0.000 2.182 229 Q HA 0.072 4.369 4.340 -0.071 0.000 0.305 229 Q C 0.642 176.740 176.000 0.163 0.000 0.880 229 Q CA 0.092 56.000 55.803 0.176 0.000 1.131 229 Q CB 1.146 30.015 28.738 0.219 0.000 1.237 229 Q HN 0.188 nan 8.270 nan 0.000 0.447 230 T N -2.256 112.326 114.554 0.046 0.000 3.113 230 T HA -0.100 4.207 4.350 -0.071 0.000 0.263 230 T C 1.324 175.977 174.700 -0.078 0.000 1.143 230 T CA 0.844 62.948 62.100 0.007 0.000 1.090 230 T CB -0.169 68.694 68.868 -0.009 0.000 0.922 230 T HN 0.326 nan 8.240 nan 0.000 0.521 231 N N 0.673 119.248 118.700 -0.210 0.000 2.521 231 N HA 0.009 4.706 4.740 -0.071 0.000 0.188 231 N C -0.493 174.660 175.510 -0.595 0.000 1.146 231 N CA -0.007 52.791 53.050 -0.420 0.000 0.893 231 N CB -0.411 37.739 38.487 -0.562 0.000 0.975 231 N HN 0.469 nan 8.380 nan 0.000 0.451 232 F N 0.517 120.453 119.950 -0.025 0.000 2.426 232 F HA 0.404 4.889 4.527 -0.070 0.000 0.348 232 F C 1.532 177.314 175.800 -0.031 0.000 1.124 232 F CA -1.070 56.914 58.000 -0.027 0.000 1.008 232 F CB 1.790 40.776 39.000 -0.023 0.000 1.139 232 F HN -0.302 nan 8.300 nan 0.000 0.452 233 L N 2.680 123.976 121.223 0.121 0.000 2.079 233 L HA -0.233 4.064 4.340 -0.071 0.000 0.210 233 L C 2.058 178.946 176.870 0.030 0.000 1.081 233 L CA 1.394 56.259 54.840 0.043 0.000 0.752 233 L CB -0.436 41.630 42.059 0.013 0.000 0.896 233 L HN 0.693 nan 8.230 nan 0.000 0.433 234 L N -1.277 119.977 121.223 0.050 0.000 2.275 234 L HA -0.126 4.171 4.340 -0.071 0.000 0.215 234 L C 2.513 179.362 176.870 -0.035 0.000 1.119 234 L CA 0.620 55.450 54.840 -0.018 0.000 0.790 234 L CB -0.387 41.652 42.059 -0.033 0.000 0.919 234 L HN 0.187 nan 8.230 nan 0.000 0.443 235 S N -0.115 115.628 115.700 0.071 0.000 2.406 235 S HA 0.036 4.463 4.470 -0.071 0.000 0.224 235 S C 1.956 176.568 174.600 0.020 0.000 1.030 235 S CA 0.645 58.926 58.200 0.135 0.000 0.958 235 S CB 0.017 63.391 63.200 0.291 0.000 0.811 235 S HN 0.281 nan 8.310 nan 0.000 0.489 236 I N 1.156 121.735 120.570 0.016 0.000 2.252 236 I HA -0.162 3.965 4.170 -0.071 0.000 0.245 236 I C 2.278 178.340 176.117 -0.091 0.000 1.102 236 I CA 0.787 62.072 61.300 -0.025 0.000 1.385 236 I CB -0.262 37.726 38.000 -0.019 0.000 1.064 236 I HN 0.251 nan 8.210 nan 0.000 0.414 237 L N 0.518 121.676 121.223 -0.108 0.000 2.005 237 L HA -0.134 4.163 4.340 -0.071 0.000 0.207 237 L C 2.395 179.129 176.870 -0.226 0.000 1.072 237 L CA 1.846 56.600 54.840 -0.144 0.000 0.744 237 L CB -0.528 41.453 42.059 -0.130 0.000 0.895 237 L HN -0.054 nan 8.230 nan 0.000 0.433 238 V N 0.260 119.961 119.914 -0.355 0.000 2.343 238 V HA -0.189 3.888 4.120 -0.071 0.000 0.247 238 V C 2.614 178.269 176.094 -0.732 0.000 1.051 238 V CA 1.756 63.694 62.300 -0.602 0.000 1.036 238 V CB -1.584 29.733 31.823 -0.843 0.000 0.654 238 V HN 0.652 nan 8.190 nan 0.000 0.451 239 G N -0.622 107.708 108.800 -0.783 0.000 2.422 239 G HA2 -0.237 3.680 3.960 -0.071 0.000 0.218 239 G HA3 -0.237 3.680 3.960 -0.071 0.000 0.218 239 G C 1.699 176.499 174.900 -0.165 0.000 1.146 239 G CA 1.542 46.347 45.100 -0.490 0.000 0.769 239 G HN 0.468 nan 8.290 nan 0.000 0.547 240 T N 1.256 115.728 114.554 -0.137 0.000 2.777 240 T HA -0.054 4.253 4.350 -0.071 0.000 0.266 240 T C 2.551 177.233 174.700 -0.030 0.000 1.040 240 T CA 1.273 63.336 62.100 -0.062 0.000 1.141 240 T CB -0.195 68.635 68.868 -0.064 0.000 0.868 240 T HN 0.184 nan 8.240 nan 0.000 0.444 241 M N -0.695 118.881 119.600 -0.041 0.000 2.117 241 M HA -0.071 4.366 4.480 -0.071 0.000 0.262 241 M C 2.008 178.421 176.300 0.188 0.000 1.065 241 M CA 1.548 56.882 55.300 0.058 0.000 1.114 241 M CB -0.373 32.269 32.600 0.069 0.000 1.361 241 M HN 0.319 nan 8.290 nan 0.000 0.408 242 W N 0.307 121.528 121.300 -0.132 0.000 2.595 242 W HA 0.105 4.722 4.660 -0.072 0.000 0.257 242 W C 2.552 179.021 176.519 -0.083 0.000 1.267 242 W CA 0.875 58.166 57.345 -0.089 0.000 1.300 242 W CB -0.854 28.577 29.460 -0.049 0.000 1.120 242 W HN 0.220 nan 8.180 nan 0.000 0.618 243 A N 0.430 123.318 122.820 0.113 0.000 1.929 243 A HA -0.133 4.144 4.320 -0.071 0.000 0.216 243 A C 1.967 179.534 177.584 -0.028 0.000 1.176 243 A CA 1.686 53.748 52.037 0.041 0.000 0.628 243 A CB -0.781 18.237 19.000 0.031 0.000 0.816 243 A HN 0.294 nan 8.150 nan 0.000 0.444 244 M N -1.393 118.180 119.600 -0.045 0.000 2.618 244 M HA 0.160 4.598 4.480 -0.071 0.000 0.240 244 M C 0.621 176.785 176.300 -0.225 0.000 1.123 244 M CA 0.683 55.928 55.300 -0.091 0.000 1.060 244 M CB -0.489 32.081 32.600 -0.051 0.000 1.535 244 M HN 0.628 nan 8.290 nan 0.000 0.507 245 C N -0.863 118.236 119.300 -0.336 0.000 3.421 245 C HA 0.502 4.920 4.460 -0.071 0.000 0.194 245 C C 0.501 175.116 174.990 -0.625 0.000 1.418 245 C CA -0.923 57.599 59.018 -0.826 0.000 1.226 245 C CB -1.172 26.027 27.740 -0.901 0.000 1.875 245 C HN 0.320 nan 8.230 nan 0.000 0.561 258 Y N -0.397 119.136 120.300 -1.279 0.000 2.665 258 Y HA 0.723 5.230 4.550 -0.071 0.000 0.336 258 Y C 0.179 175.434 175.900 -1.076 0.000 1.085 258 Y CA -1.384 56.000 58.100 -1.192 0.000 1.096 258 Y CB 1.855 39.514 38.460 -1.334 0.000 1.301 258 Y HN 0.646 nan 8.280 nan 0.000 0.493 259 A N 1.131 123.691 122.820 -0.433 0.000 3.105 259 A HA 0.130 4.407 4.320 -0.071 0.000 0.272 259 A C 0.721 178.339 177.584 0.057 0.000 1.466 259 A CA -0.596 51.416 52.037 -0.042 0.000 1.101 259 A CB -1.085 18.076 19.000 0.268 0.000 1.065 259 A HN 0.861 nan 8.150 nan 0.000 0.643 260 W N 0.431 121.807 121.300 0.127 0.000 2.285 260 W HA -0.227 4.390 4.660 -0.072 0.000 0.333 260 W C 0.954 177.495 176.519 0.036 0.000 1.290 260 W CA 1.783 59.173 57.345 0.075 0.000 1.234 260 W CB -1.012 28.504 29.460 0.093 0.000 1.154 260 W HN 0.495 nan 8.180 nan 0.000 0.463 261 D N -0.173 120.459 120.400 0.387 0.000 2.183 261 D HA -0.033 4.564 4.640 -0.071 0.000 0.203 261 D C 2.258 178.638 176.300 0.133 0.000 0.969 261 D CA 1.603 55.724 54.000 0.200 0.000 0.842 261 D CB -0.807 40.094 40.800 0.169 0.000 0.957 261 D HN 0.052 nan 8.370 nan 0.000 0.484 262 A N 0.878 123.838 122.820 0.232 0.000 1.933 262 A HA -0.133 4.145 4.320 -0.071 0.000 0.218 262 A C 2.146 179.801 177.584 0.119 0.000 1.175 262 A CA 0.865 53.072 52.037 0.283 0.000 0.628 262 A CB -0.655 18.707 19.000 0.604 0.000 0.814 262 A HN 0.212 nan 8.150 nan 0.000 0.444 263 L N -0.198 120.892 121.223 -0.221 0.000 2.046 263 L HA -0.105 4.193 4.340 -0.071 0.000 0.208 263 L C 2.509 179.008 176.870 -0.618 0.000 1.077 263 L CA 2.662 57.173 54.840 -0.549 0.000 0.747 263 L CB -0.919 40.817 42.059 -0.538 0.000 0.896 263 L HN 0.388 nan 8.230 nan 0.000 0.432 264 T N -0.280 113.909 114.554 -0.607 0.000 2.708 264 T HA -0.185 4.122 4.350 -0.071 0.000 0.266 264 T C 1.891 176.429 174.700 -0.270 0.000 1.037 264 T CA 1.431 63.108 62.100 -0.705 0.000 1.146 264 T CB -0.565 68.168 68.868 -0.224 0.000 0.865 264 T HN 0.505 nan 8.240 nan 0.000 0.435 265 A N 1.388 124.153 122.820 -0.091 0.000 1.933 265 A HA 0.205 4.482 4.320 -0.071 0.000 0.218 265 A C 2.645 180.256 177.584 0.045 0.000 1.175 265 A CA 1.715 53.756 52.037 0.006 0.000 0.628 265 A CB -1.052 17.967 19.000 0.031 0.000 0.814 265 A HN 0.506 nan 8.150 nan 0.000 0.444 266 A N -1.504 121.364 122.820 0.079 0.000 1.940 266 A HA -0.156 4.121 4.320 -0.071 0.000 0.219 266 A C 2.106 179.782 177.584 0.152 0.000 1.176 266 A CA 1.660 53.796 52.037 0.164 0.000 0.631 266 A CB -0.773 18.463 19.000 0.393 0.000 0.814 266 A HN 0.745 nan 8.150 nan 0.000 0.446 267 Y N 0.386 120.675 120.300 -0.019 0.000 2.242 267 Y HA -0.144 4.361 4.550 -0.076 0.000 0.291 267 Y C 2.269 178.222 175.900 0.088 0.000 1.137 267 Y CA 1.789 59.938 58.100 0.083 0.000 1.181 267 Y CB -0.118 38.412 38.460 0.117 0.000 0.989 267 Y HN 0.076 nan 8.280 nan 0.000 0.527 268 V N -0.998 119.016 119.914 0.166 0.000 2.407 268 V HA -0.297 3.781 4.120 -0.071 0.000 0.248 268 V C 2.249 178.338 176.094 -0.008 0.000 1.055 268 V CA 1.681 64.030 62.300 0.082 0.000 1.049 268 V CB -0.743 31.132 31.823 0.087 0.000 0.662 268 V HN 0.336 nan 8.190 nan 0.000 0.455 269 V N -0.681 119.237 119.914 0.007 0.000 2.358 269 V HA -0.069 4.008 4.120 -0.071 0.000 0.246 269 V C 0.803 176.891 176.094 -0.011 0.000 1.047 269 V CA 1.746 64.044 62.300 -0.003 0.000 1.035 269 V CB -0.197 31.630 31.823 0.007 0.000 0.658 269 V HN 0.601 nan 8.190 nan 0.000 0.452 270 D N -1.214 119.184 120.400 -0.003 0.000 2.616 270 D HA 0.152 4.749 4.640 -0.071 0.000 0.238 270 D C 0.857 177.094 176.300 -0.104 0.000 1.354 270 D CA -0.363 53.646 54.000 0.015 0.000 0.970 270 D CB 1.537 42.469 40.800 0.221 0.000 1.369 270 D HN 0.396 nan 8.370 nan 0.000 0.585 271 Q N 2.376 121.984 119.800 -0.320 0.000 2.508 271 Q HA -0.085 4.213 4.340 -0.071 0.000 0.214 271 Q C 0.569 176.477 176.000 -0.153 0.000 0.979 271 Q CA 0.589 56.039 55.803 -0.588 0.000 0.911 271 Q CB 0.179 28.554 28.738 -0.606 0.000 0.969 271 Q HN 0.118 nan 8.270 nan 0.000 0.504 272 K N 0.732 121.082 120.400 -0.084 0.000 2.515 272 K HA -0.011 4.266 4.320 -0.071 0.000 0.196 272 K C 1.811 178.375 176.600 -0.060 0.000 1.038 272 K CA 0.431 56.639 56.287 -0.130 0.000 0.967 272 K CB -0.092 32.207 32.500 -0.334 0.000 0.780 272 K HN 0.153 nan 8.250 nan 0.000 0.483 273 V N 0.974 121.003 119.914 0.192 0.000 2.469 273 V HA -0.181 3.897 4.120 -0.071 0.000 0.251 273 V C 1.000 177.311 176.094 0.362 0.000 1.064 273 V CA 1.589 64.129 62.300 0.401 0.000 1.066 273 V CB -0.395 31.723 31.823 0.492 0.000 0.667 273 V HN 0.386 nan 8.190 nan 0.000 0.461 274 A N -1.156 121.903 122.820 0.399 0.000 2.594 274 A HA 0.530 4.808 4.320 -0.071 0.000 0.296 274 A C -0.725 177.010 177.584 0.252 0.000 1.061 274 A CA -0.682 51.538 52.037 0.305 0.000 0.689 274 A CB 0.796 19.993 19.000 0.328 0.000 1.280 274 A HN 0.293 nan 8.150 nan 0.000 0.406 275 N N -0.692 118.084 118.700 0.126 0.000 2.445 275 N HA 0.595 5.292 4.740 -0.071 0.000 0.264 275 N C -0.237 175.309 175.510 0.059 0.000 1.227 275 N CA -0.134 52.976 53.050 0.099 0.000 0.963 275 N CB 1.513 40.035 38.487 0.058 0.000 1.188 275 N HN 0.785 nan 8.380 nan 0.000 0.491 276 V N -1.964 117.998 119.914 0.081 0.000 2.914 276 V HA 0.612 4.690 4.120 -0.071 0.000 0.314 276 V C -1.365 174.812 176.094 0.138 0.000 1.084 276 V CA -0.881 61.462 62.300 0.071 0.000 0.963 276 V CB 2.252 34.145 31.823 0.117 0.000 1.025 276 V HN 0.482 nan 8.190 nan 0.000 0.432 277 D N 3.046 123.499 120.400 0.089 0.000 2.757 277 D HA 0.481 5.079 4.640 -0.071 0.000 0.249 277 D C -2.968 173.292 176.300 -0.067 0.000 1.168 277 D CA -1.064 52.963 54.000 0.044 0.000 0.870 277 D CB 2.745 43.536 40.800 -0.015 0.000 1.411 277 D HN 0.545 nan 8.370 nan 0.000 0.525 278 P HA 0.149 nan 4.420 nan 0.000 0.276 278 P C -0.605 176.537 177.300 -0.263 0.000 1.235 278 P CA -0.270 62.552 63.100 -0.463 0.000 0.772 278 P CB 1.100 32.504 31.700 -0.495 0.000 0.871 279 V N 5.611 125.367 119.914 -0.263 0.000 2.733 279 V HA 0.345 4.422 4.120 -0.071 0.000 0.306 279 V C -2.412 173.608 176.094 -0.123 0.000 1.084 279 V CA -2.004 60.198 62.300 -0.163 0.000 0.905 279 V CB 2.661 34.393 31.823 -0.152 0.000 1.010 279 V HN 0.476 nan 8.190 nan 0.000 0.424 280 P HA 0.371 nan 4.420 nan 0.000 0.286 280 P C -1.039 176.202 177.300 -0.098 0.000 1.321 280 P CA -0.094 63.031 63.100 0.042 0.000 0.790 280 P CB 0.928 32.652 31.700 0.040 0.000 0.897 281 I N 3.620 124.194 120.570 0.006 0.000 2.354 281 I HA 0.362 4.489 4.170 -0.071 0.000 0.292 281 I C 0.511 176.571 176.117 -0.095 0.000 0.989 281 I CA -0.179 61.012 61.300 -0.182 0.000 1.188 281 I CB 1.461 39.185 38.000 -0.461 0.000 1.342 281 I HN 0.286 nan 8.210 nan 0.000 0.457 282 D N 5.067 125.330 120.400 -0.228 0.000 2.374 282 D HA 0.632 5.229 4.640 -0.071 0.000 0.239 282 D C -1.154 175.093 176.300 -0.088 0.000 0.991 282 D CA -0.357 53.577 54.000 -0.110 0.000 0.960 282 D CB 2.567 43.226 40.800 -0.235 0.000 1.284 282 D HN 0.123 nan 8.370 nan 0.000 0.512 283 V N 1.589 121.508 119.914 0.008 0.000 2.588 283 V HA 0.296 4.373 4.120 -0.071 0.000 0.304 283 V C -0.126 175.971 176.094 0.004 0.000 1.042 283 V CA -0.979 61.328 62.300 0.011 0.000 0.877 283 V CB 1.935 33.823 31.823 0.109 0.000 0.996 283 V HN 0.424 nan 8.190 nan 0.000 0.425 284 V N 5.852 125.756 119.914 -0.016 0.000 2.446 284 V HA 0.067 4.144 4.120 -0.071 0.000 0.276 284 V C 1.063 177.153 176.094 -0.007 0.000 1.030 284 V CA 0.701 62.991 62.300 -0.017 0.000 1.033 284 V CB 1.173 32.981 31.823 -0.025 0.000 0.993 284 V HN 0.862 nan 8.190 nan 0.000 0.477 285 V N 0.552 120.461 119.914 -0.008 0.000 3.621 285 V HA 0.299 4.377 4.120 -0.071 0.000 0.263 285 V C 0.644 176.722 176.094 -0.028 0.000 1.272 285 V CA 0.022 62.312 62.300 -0.017 0.000 1.080 285 V CB 0.140 31.959 31.823 -0.006 0.000 0.816 285 V HN 0.655 nan 8.190 nan 0.000 0.451 286 D N 2.275 122.662 120.400 -0.021 0.000 2.368 286 D HA 0.214 4.811 4.640 -0.071 0.000 0.240 286 D C 0.224 176.510 176.300 -0.024 0.000 1.169 286 D CA 0.050 54.036 54.000 -0.023 0.000 0.906 286 D CB 0.680 41.469 40.800 -0.019 0.000 1.187 286 D HN 0.210 nan 8.370 nan 0.000 0.435 287 K N 2.527 122.913 120.400 -0.024 0.000 2.155 287 K HA 0.109 4.387 4.320 -0.071 0.000 0.240 287 K C 0.156 176.750 176.600 -0.009 0.000 1.193 287 K CA 0.014 56.289 56.287 -0.019 0.000 1.104 287 K CB -0.028 32.458 32.500 -0.023 0.000 1.558 287 K HN 0.367 nan 8.250 nan 0.000 0.313 288 Q N 0.473 120.270 119.800 -0.005 0.000 2.378 288 Q HA 0.273 4.570 4.340 -0.071 0.000 0.276 288 Q C -1.753 174.247 176.000 0.000 0.000 1.083 288 Q CA -2.125 53.675 55.803 -0.006 0.000 0.856 288 Q CB 1.201 29.931 28.738 -0.013 0.000 1.383 288 Q HN -0.028 nan 8.270 nan 0.000 0.458 289 P HA -0.148 nan 4.420 nan 0.000 0.219 289 P C 0.256 177.540 177.300 -0.027 0.000 1.146 289 P CA 1.258 64.349 63.100 -0.014 0.000 0.808 289 P CB 0.149 31.839 31.700 -0.018 0.000 0.779 290 N N -0.730 117.955 118.700 -0.025 0.000 2.320 290 N HA -0.014 4.684 4.740 -0.071 0.000 0.237 290 N C 0.052 175.553 175.510 -0.015 0.000 1.129 290 N CA -0.138 52.891 53.050 -0.035 0.000 0.854 290 N CB -0.716 37.748 38.487 -0.040 0.000 1.083 290 N HN 0.172 nan 8.380 nan 0.000 0.504 291 E N 0.316 120.528 120.200 0.019 0.000 2.502 291 E HA 0.172 4.479 4.350 -0.071 0.000 0.261 291 E C 0.816 177.473 176.600 0.095 0.000 0.974 291 E CA 1.210 57.637 56.400 0.045 0.000 0.936 291 E CB -0.028 29.711 29.700 0.066 0.000 0.926 291 E HN 0.480 nan 8.360 nan 0.000 0.459 292 G N 2.331 111.160 108.800 0.047 0.000 2.199 292 G HA2 -0.322 3.596 3.960 -0.071 0.000 0.254 292 G HA3 -0.322 3.596 3.960 -0.071 0.000 0.254 292 G C 0.276 175.182 174.900 0.009 0.000 0.982 292 G CA 0.157 45.293 45.100 0.060 0.000 0.632 292 G HN 0.896 nan 8.290 nan 0.000 0.529 293 A N 0.592 123.397 122.820 -0.024 0.000 2.407 293 A HA 0.661 4.938 4.320 -0.071 0.000 0.248 293 A C 0.884 178.422 177.584 -0.077 0.000 1.082 293 A CA 1.131 53.132 52.037 -0.060 0.000 0.785 293 A CB 0.246 19.205 19.000 -0.067 0.000 1.020 293 A HN 1.644 nan 8.150 nan 0.000 0.489 294 T N 0.106 114.590 114.554 -0.116 0.000 2.738 294 T HA 0.535 4.842 4.350 -0.071 0.000 0.298 294 T C -0.093 174.497 174.700 -0.184 0.000 0.962 294 T CA -0.202 61.781 62.100 -0.196 0.000 0.972 294 T CB 0.090 68.789 68.868 -0.281 0.000 0.928 294 T HN 1.495 nan 8.240 nan 0.000 0.474 295 V N 1.130 120.934 119.914 -0.183 0.000 2.815 295 V HA 0.657 4.734 4.120 -0.071 0.000 0.314 295 V C -0.071 175.904 176.094 -0.199 0.000 1.064 295 V CA -1.631 60.570 62.300 -0.164 0.000 0.952 295 V CB 1.579 33.322 31.823 -0.133 0.000 1.020 295 V HN 0.834 nan 8.190 nan 0.000 0.439 296 R N 1.926 122.322 120.500 -0.175 0.000 2.288 296 R HA 0.375 4.673 4.340 -0.071 0.000 0.330 296 R C 0.164 176.340 176.300 -0.207 0.000 1.069 296 R CA -0.024 55.965 56.100 -0.185 0.000 0.941 296 R CB 1.026 31.242 30.300 -0.140 0.000 0.998 296 R HN 0.944 nan 8.270 nan 0.000 0.452 297 T N 0.641 115.013 114.554 -0.303 0.000 2.909 297 T HA 0.061 4.369 4.350 -0.071 0.000 0.289 297 T C 0.653 175.206 174.700 -0.244 0.000 1.005 297 T CA -0.821 61.080 62.100 -0.332 0.000 1.084 297 T CB 0.842 69.358 68.868 -0.588 0.000 0.975 297 T HN 0.630 nan 8.240 nan 0.000 0.509 298 D N 2.053 122.353 120.400 -0.166 0.000 2.342 298 D HA 0.276 4.873 4.640 -0.071 0.000 0.221 298 D C 0.719 176.980 176.300 -0.065 0.000 1.101 298 D CA -0.365 53.575 54.000 -0.100 0.000 0.837 298 D CB -0.419 40.339 40.800 -0.070 0.000 0.938 298 D HN 0.608 nan 8.370 nan 0.000 0.508 299 A N 0.737 123.507 122.820 -0.084 0.000 2.565 299 A HA 0.041 4.318 4.320 -0.071 0.000 0.237 299 A C 0.504 178.131 177.584 0.071 0.000 1.053 299 A CA -0.055 51.990 52.037 0.013 0.000 0.755 299 A CB -0.041 19.009 19.000 0.084 0.000 0.980 299 A HN 0.273 nan 8.150 nan 0.000 0.506 300 E N 1.972 122.208 120.200 0.060 0.000 2.384 300 E HA 0.026 4.333 4.350 -0.071 0.000 0.266 300 E C -0.073 176.576 176.600 0.080 0.000 1.012 300 E CA 0.004 56.437 56.400 0.055 0.000 0.901 300 E CB 0.161 29.882 29.700 0.034 0.000 0.967 300 E HN 0.687 nan 8.360 nan 0.000 0.435 301 N N 1.273 120.015 118.700 0.069 0.000 2.725 301 N HA -0.274 4.423 4.740 -0.071 0.000 0.249 301 N C -0.858 174.699 175.510 0.078 0.000 1.103 301 N CA 0.905 53.990 53.050 0.059 0.000 0.707 301 N CB -1.907 36.599 38.487 0.033 0.000 1.043 301 N HN 0.488 nan 8.380 nan 0.000 0.553 302 Y N 1.564 121.859 120.300 -0.007 0.000 2.346 302 Y HA 0.294 4.804 4.550 -0.067 0.000 0.330 302 Y C -1.596 174.301 175.900 -0.004 0.000 1.178 302 Y CA -1.381 56.717 58.100 -0.003 0.000 1.331 302 Y CB 0.629 39.082 38.460 -0.011 0.000 1.253 302 Y HN -0.013 nan 8.280 nan 0.000 0.529 303 P HA 0.030 nan 4.420 nan 0.000 0.265 303 P C -1.038 176.277 177.300 0.025 0.000 1.187 303 P CA 0.363 63.374 63.100 -0.147 0.000 0.766 303 P CB 0.423 31.983 31.700 -0.233 0.000 0.820 304 L N 2.039 123.256 121.223 -0.012 0.000 2.357 304 L HA 0.456 4.753 4.340 -0.071 0.000 0.273 304 L C 0.622 177.408 176.870 -0.141 0.000 1.080 304 L CA -0.187 54.588 54.840 -0.109 0.000 0.803 304 L CB 1.050 42.946 42.059 -0.271 0.000 1.174 304 L HN 0.285 nan 8.230 nan 0.000 0.443 305 T N 1.458 115.897 114.554 -0.192 0.000 2.824 305 T HA 0.474 4.782 4.350 -0.071 0.000 0.282 305 T C -0.624 173.895 174.700 -0.300 0.000 0.993 305 T CA -0.323 61.733 62.100 -0.074 0.000 0.967 305 T CB 0.776 69.729 68.868 0.142 0.000 0.960 305 T HN 0.093 nan 8.240 nan 0.000 0.441 306 F N 2.628 122.596 119.950 0.030 0.000 2.368 306 F HA 0.356 4.840 4.527 -0.072 0.000 0.362 306 F C 0.445 176.183 175.800 -0.104 0.000 1.137 306 F CA -0.774 57.209 58.000 -0.028 0.000 1.161 306 F CB 0.374 39.365 39.000 -0.015 0.000 1.265 306 F HN 0.177 nan 8.300 nan 0.000 0.530 307 V N 3.995 123.875 119.914 -0.056 0.000 2.488 307 V HA 0.448 4.525 4.120 -0.071 0.000 0.277 307 V C 0.629 176.591 176.094 -0.220 0.000 1.046 307 V CA -1.002 61.211 62.300 -0.145 0.000 0.986 307 V CB 0.759 32.501 31.823 -0.136 0.000 0.989 307 V HN 0.815 nan 8.190 nan 0.000 0.475 308 A N 7.200 129.745 122.820 -0.458 0.000 2.462 308 A HA 0.603 4.880 4.320 -0.071 0.000 0.243 308 A C 0.247 177.658 177.584 -0.288 0.000 1.076 308 A CA -0.152 51.548 52.037 -0.562 0.000 0.773 308 A CB 0.165 18.319 19.000 -1.410 0.000 1.010 308 A HN 0.735 nan 8.150 nan 0.000 0.493 309 R N 1.129 121.535 120.500 -0.155 0.000 2.673 309 R HA 0.298 4.595 4.340 -0.071 0.000 0.281 309 R C -0.685 175.606 176.300 -0.015 0.000 0.991 309 R CA -0.824 55.233 56.100 -0.070 0.000 0.896 309 R CB 0.896 31.169 30.300 -0.044 0.000 1.201 309 R HN 0.918 nan 8.270 nan 0.000 0.457 310 N N 1.231 119.933 118.700 0.004 0.000 2.666 310 N HA -0.161 4.536 4.740 -0.071 0.000 0.274 310 N C -2.351 173.200 175.510 0.068 0.000 1.043 310 N CA 0.150 53.221 53.050 0.034 0.000 0.782 310 N CB -0.744 37.760 38.487 0.028 0.000 0.912 310 N HN 0.391 nan 8.380 nan 0.000 0.556 311 P HA 0.007 nan 4.420 nan 0.000 0.272 311 P C -0.315 177.081 177.300 0.159 0.000 1.230 311 P CA 0.259 63.459 63.100 0.166 0.000 0.788 311 P CB 0.704 32.532 31.700 0.214 0.000 0.949 312 E N 1.125 121.447 120.200 0.203 0.000 1.865 312 E HA 0.181 4.488 4.350 -0.071 0.000 0.269 312 E C 1.205 177.984 176.600 0.298 0.000 1.177 312 E CA -0.192 56.335 56.400 0.212 0.000 0.932 312 E CB 0.518 30.328 29.700 0.184 0.000 1.066 312 E HN 0.414 nan 8.360 nan 0.000 0.405 313 A N 3.890 126.845 122.820 0.224 0.000 1.858 313 A HA -0.237 4.040 4.320 -0.071 0.000 0.216 313 A C 1.850 179.583 177.584 0.248 0.000 1.190 313 A CA 1.393 53.575 52.037 0.241 0.000 0.617 313 A CB -0.129 18.961 19.000 0.150 0.000 0.827 313 A HN 0.384 nan 8.150 nan 0.000 0.443 314 E N -0.916 119.396 120.200 0.185 0.000 2.085 314 E HA -0.166 4.142 4.350 -0.071 0.000 0.194 314 E C 1.633 178.337 176.600 0.173 0.000 0.994 314 E CA 1.345 57.830 56.400 0.142 0.000 0.801 314 E CB -0.464 29.309 29.700 0.121 0.000 0.743 314 E HN 0.649 nan 8.360 nan 0.000 0.453 315 F N 0.268 120.273 119.950 0.092 0.000 2.134 315 F HA -0.184 4.299 4.527 -0.073 0.000 0.299 315 F C 1.988 177.845 175.800 0.095 0.000 1.097 315 F CA 1.244 59.294 58.000 0.082 0.000 1.264 315 F CB -0.346 38.715 39.000 0.101 0.000 1.001 315 F HN 0.088 nan 8.300 nan 0.000 0.479 316 F N 0.542 120.539 119.950 0.079 0.000 2.146 316 F HA -0.138 4.345 4.527 -0.072 0.000 0.298 316 F C 1.856 177.618 175.800 -0.063 0.000 1.096 316 F CA 1.699 59.687 58.000 -0.019 0.000 1.275 316 F CB -0.722 38.334 39.000 0.094 0.000 1.008 316 F HN -0.040 nan 8.300 nan 0.000 0.480 317 L N 0.052 121.114 121.223 -0.267 0.000 2.083 317 L HA -0.200 4.098 4.340 -0.071 0.000 0.209 317 L C 2.114 178.849 176.870 -0.225 0.000 1.083 317 L CA 1.378 55.973 54.840 -0.407 0.000 0.752 317 L CB -0.834 41.014 42.059 -0.351 0.000 0.899 317 L HN 0.084 nan 8.230 nan 0.000 0.433 318 D N -0.359 119.928 120.400 -0.188 0.000 2.144 318 D HA -0.204 4.393 4.640 -0.071 0.000 0.200 318 D C 2.147 178.278 176.300 -0.281 0.000 0.978 318 D CA 1.101 54.994 54.000 -0.178 0.000 0.833 318 D CB -0.074 40.642 40.800 -0.141 0.000 0.961 318 D HN 0.270 nan 8.370 nan 0.000 0.470 319 M N 0.079 119.426 119.600 -0.422 0.000 2.117 319 M HA -0.174 4.263 4.480 -0.071 0.000 0.262 319 M C 1.949 178.041 176.300 -0.346 0.000 1.065 319 M CA 1.203 56.246 55.300 -0.428 0.000 1.114 319 M CB 0.031 32.325 32.600 -0.510 0.000 1.361 319 M HN 0.045 nan 8.290 nan 0.000 0.408 320 L N 0.631 121.594 121.223 -0.433 0.000 2.056 320 L HA -0.126 4.172 4.340 -0.071 0.000 0.207 320 L C 2.046 178.829 176.870 -0.145 0.000 1.078 320 L CA 1.446 56.094 54.840 -0.320 0.000 0.749 320 L CB -0.914 40.868 42.059 -0.461 0.000 0.901 320 L HN 0.328 nan 8.230 nan 0.000 0.433 321 L N -0.050 121.068 121.223 -0.175 0.000 2.046 321 L HA -0.177 4.120 4.340 -0.071 0.000 0.208 321 L C 2.790 179.519 176.870 -0.235 0.000 1.077 321 L CA 1.832 56.500 54.840 -0.287 0.000 0.747 321 L CB -1.000 40.829 42.059 -0.382 0.000 0.896 321 L HN 0.402 nan 8.230 nan 0.000 0.432 322 R N -1.231 119.133 120.500 -0.226 0.000 2.066 322 R HA -0.125 4.172 4.340 -0.071 0.000 0.232 322 R C 2.216 178.380 176.300 -0.226 0.000 1.131 322 R CA 1.641 57.605 56.100 -0.227 0.000 0.955 322 R CB -0.150 30.029 30.300 -0.202 0.000 0.851 322 R HN 0.297 nan 8.270 nan 0.000 0.432 323 S N 0.526 116.110 115.700 -0.193 0.000 2.383 323 S HA -0.130 4.297 4.470 -0.071 0.000 0.229 323 S C 1.757 176.259 174.600 -0.162 0.000 1.030 323 S CA 1.239 59.340 58.200 -0.165 0.000 1.002 323 S CB -0.147 62.965 63.200 -0.147 0.000 0.829 323 S HN 0.569 nan 8.310 nan 0.000 0.467 324 A N 0.866 123.603 122.820 -0.138 0.000 2.235 324 A HA 0.095 4.373 4.320 -0.071 0.000 0.208 324 A C 1.743 179.190 177.584 -0.229 0.000 1.172 324 A CA 0.346 52.326 52.037 -0.095 0.000 0.786 324 A CB -0.195 18.867 19.000 0.104 0.000 0.804 324 A HN 0.374 nan 8.150 nan 0.000 0.479 325 R N -0.983 119.245 120.500 -0.453 0.000 2.393 325 R HA 0.260 4.557 4.340 -0.071 0.000 0.244 325 R C 1.779 177.662 176.300 -0.695 0.000 0.920 325 R CA 0.544 55.992 56.100 -1.087 0.000 1.076 325 R CB 0.092 29.718 30.300 -1.124 0.000 1.119 325 R HN 0.416 nan 8.270 nan 0.000 0.524 326 A N 0.970 123.606 122.820 -0.307 0.000 2.019 326 A HA -0.083 4.195 4.320 -0.071 0.000 0.219 326 A C 1.148 178.711 177.584 -0.035 0.000 1.164 326 A CA 1.139 53.085 52.037 -0.151 0.000 0.644 326 A CB -0.358 18.584 19.000 -0.098 0.000 0.805 326 A HN 0.579 nan 8.150 nan 0.000 0.449 327 C N 0.000 119.324 119.300 0.039 0.000 2.653 327 C HA 0.000 4.417 4.460 -0.071 0.000 0.325 327 C CA 0.000 59.124 59.018 0.176 0.000 1.963 327 C CB 0.000 27.781 27.740 0.069 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568