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 3e4p_1_A DATA FIRST_RESID 55 DATA SEQUENCE AGLAGQSRID ASLKASLLRA VVERQRALPL VLADDAAIRG ALLSPDRPSL DATA SEQUENCE DRINRKLEAL ATSAEAAVIY LIDRSGVAVA ASNWQEPTSF VGNDYAFRDY DATA SEQUENCE FRLAVRDGMA EHFAMGTVSK RPGLYISRRV DGPGGPLGVI VAKLEFDGVE DATA SEQUENCE ADWQASGKPA YVTDRRGIVL ITSLPSWRFM TTKPIAEDRL APIRESLQFG DATA SEQUENCE DAPLLPLPFR KIEARPDGSS TLDALLPGDS TAAFLRVETM VPSTNWRLEQ DATA SEQUENCE LSPL 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.578 177.584 -0.011 0.000 1.274 55 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 55 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 56 G N -0.436 108.357 108.800 -0.011 0.000 3.020 56 G HA2 0.327 4.287 3.960 0.001 0.000 0.217 56 G HA3 0.327 4.287 3.960 0.001 0.000 0.217 56 G C 1.228 176.121 174.900 -0.012 0.000 1.144 56 G CA 0.814 45.907 45.100 -0.011 0.000 0.760 56 G HN 0.382 nan 8.290 nan 0.000 0.548 57 L N 0.797 122.012 121.223 -0.013 0.000 2.131 57 L HA 0.156 4.497 4.340 0.001 0.000 0.206 57 L C 2.875 179.736 176.870 -0.015 0.000 1.087 57 L CA 1.657 56.489 54.840 -0.014 0.000 0.767 57 L CB -0.466 41.583 42.059 -0.015 0.000 0.917 57 L HN 0.275 nan 8.230 nan 0.000 0.441 58 A N -0.093 122.718 122.820 -0.015 0.000 1.902 58 A HA -0.111 4.210 4.320 0.001 0.000 0.217 58 A C 2.285 179.858 177.584 -0.019 0.000 1.181 58 A CA 1.568 53.595 52.037 -0.017 0.000 0.623 58 A CB -1.143 17.848 19.000 -0.015 0.000 0.818 58 A HN 0.481 nan 8.150 nan 0.000 0.443 59 G N -1.030 107.760 108.800 -0.016 0.000 2.408 59 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 59 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 59 G C 1.619 176.508 174.900 -0.017 0.000 1.150 59 G CA 1.245 46.336 45.100 -0.016 0.000 0.776 59 G HN 0.563 nan 8.290 nan 0.000 0.542 60 Q N 0.947 120.737 119.800 -0.017 0.000 2.119 60 Q HA -0.009 4.332 4.340 0.001 0.000 0.201 60 Q C 2.632 178.617 176.000 -0.025 0.000 0.972 60 Q CA 1.897 57.689 55.803 -0.018 0.000 0.847 60 Q CB -0.361 28.368 28.738 -0.015 0.000 0.903 60 Q HN 0.359 nan 8.270 nan 0.000 0.433 61 S N 0.226 115.909 115.700 -0.029 0.000 2.402 61 S HA -0.070 4.401 4.470 0.001 0.000 0.229 61 S C 1.743 176.310 174.600 -0.055 0.000 1.021 61 S CA 0.975 59.149 58.200 -0.042 0.000 0.974 61 S CB -0.187 62.990 63.200 -0.038 0.000 0.800 61 S HN 0.401 nan 8.310 nan 0.000 0.484 62 R N 1.158 121.632 120.500 -0.043 0.000 2.081 62 R HA -0.077 4.264 4.340 0.001 0.000 0.235 62 R C 2.510 178.785 176.300 -0.040 0.000 1.131 62 R CA 1.654 57.728 56.100 -0.043 0.000 0.960 62 R CB -0.836 29.445 30.300 -0.030 0.000 0.856 62 R HN 0.610 nan 8.270 nan 0.000 0.436 63 I N -0.611 119.940 120.570 -0.031 0.000 2.252 63 I HA -0.176 3.995 4.170 0.001 0.000 0.245 63 I C 1.306 177.404 176.117 -0.032 0.000 1.102 63 I CA 1.648 62.934 61.300 -0.024 0.000 1.385 63 I CB -0.359 37.632 38.000 -0.015 0.000 1.064 63 I HN -0.121 nan 8.210 nan 0.000 0.414 64 D N 1.953 122.326 120.400 -0.045 0.000 2.117 64 D HA -0.118 4.522 4.640 0.001 0.000 0.197 64 D C 2.400 178.639 176.300 -0.101 0.000 0.987 64 D CA 1.887 55.850 54.000 -0.060 0.000 0.829 64 D CB -0.149 40.613 40.800 -0.064 0.000 0.961 64 D HN 0.555 nan 8.370 nan 0.000 0.460 65 A N 0.534 123.280 122.820 -0.122 0.000 1.969 65 A HA -0.127 4.193 4.320 0.001 0.000 0.218 65 A C 2.314 179.830 177.584 -0.113 0.000 1.169 65 A CA 1.790 53.725 52.037 -0.171 0.000 0.635 65 A CB -0.506 18.393 19.000 -0.169 0.000 0.810 65 A HN 0.213 nan 8.150 nan 0.000 0.445 66 S N -0.321 115.342 115.700 -0.063 0.000 2.356 66 S HA -0.116 4.355 4.470 0.001 0.000 0.223 66 S C 1.949 176.549 174.600 0.001 0.000 1.032 66 S CA 1.454 59.639 58.200 -0.024 0.000 1.005 66 S CB -0.504 62.687 63.200 -0.015 0.000 0.867 66 S HN 0.479 nan 8.310 nan 0.000 0.449 67 L N 1.171 122.394 121.223 0.001 0.000 2.012 67 L HA -0.132 4.208 4.340 0.001 0.000 0.210 67 L C 2.748 179.665 176.870 0.078 0.000 1.073 67 L CA 1.667 56.528 54.840 0.035 0.000 0.748 67 L CB -0.501 41.576 42.059 0.030 0.000 0.891 67 L HN 0.269 nan 8.230 nan 0.000 0.431 68 K N -0.105 120.317 120.400 0.036 0.000 2.103 68 K HA -0.196 4.124 4.320 0.001 0.000 0.207 68 K C 2.186 178.929 176.600 0.238 0.000 1.048 68 K CA 1.466 57.825 56.287 0.119 0.000 0.930 68 K CB -0.326 31.951 32.500 -0.372 0.000 0.716 68 K HN 0.342 nan 8.250 nan 0.000 0.444 69 A N 0.905 123.785 122.820 0.100 0.000 1.930 69 A HA -0.114 4.206 4.320 0.001 0.000 0.217 69 A C 2.188 179.865 177.584 0.156 0.000 1.175 69 A CA 1.640 53.761 52.037 0.140 0.000 0.627 69 A CB -0.299 18.738 19.000 0.063 0.000 0.815 69 A HN 0.160 nan 8.150 nan 0.000 0.443 70 S N -0.479 115.293 115.700 0.121 0.000 2.371 70 S HA -0.086 4.385 4.470 0.001 0.000 0.224 70 S C 1.848 176.527 174.600 0.130 0.000 1.029 70 S CA 1.153 59.416 58.200 0.106 0.000 0.978 70 S CB -0.456 62.789 63.200 0.075 0.000 0.833 70 S HN 0.498 nan 8.310 nan 0.000 0.466 71 L N 1.927 123.247 121.223 0.162 0.000 1.978 71 L HA -0.127 4.213 4.340 0.001 0.000 0.218 71 L C 2.154 179.136 176.870 0.186 0.000 1.075 71 L CA 1.649 56.592 54.840 0.172 0.000 0.767 71 L CB -0.779 41.413 42.059 0.221 0.000 0.890 71 L HN 0.278 nan 8.230 nan 0.000 0.434 72 L N -0.201 121.182 121.223 0.265 0.000 2.042 72 L HA -0.240 4.100 4.340 0.001 0.000 0.210 72 L C 2.772 179.788 176.870 0.244 0.000 1.076 72 L CA 2.145 57.151 54.840 0.277 0.000 0.749 72 L CB -0.767 41.521 42.059 0.381 0.000 0.893 72 L HN 0.394 nan 8.230 nan 0.000 0.432 73 R N -0.772 119.845 120.500 0.195 0.000 2.083 73 R HA -0.188 4.153 4.340 0.001 0.000 0.237 73 R C 2.158 178.523 176.300 0.108 0.000 1.137 73 R CA 1.515 57.697 56.100 0.136 0.000 0.951 73 R CB -0.415 29.945 30.300 0.099 0.000 0.851 73 R HN 0.515 nan 8.270 nan 0.000 0.434 74 A N 0.214 123.095 122.820 0.102 0.000 1.902 74 A HA -0.110 4.211 4.320 0.001 0.000 0.217 74 A C 2.280 179.906 177.584 0.070 0.000 1.181 74 A CA 1.623 53.704 52.037 0.073 0.000 0.623 74 A CB -0.590 18.449 19.000 0.065 0.000 0.818 74 A HN 0.234 nan 8.150 nan 0.000 0.443 75 V N -0.318 119.654 119.914 0.097 0.000 2.287 75 V HA -0.257 3.864 4.120 0.001 0.000 0.248 75 V C 2.586 178.734 176.094 0.091 0.000 1.053 75 V CA 2.109 64.460 62.300 0.086 0.000 1.027 75 V CB -0.852 31.046 31.823 0.125 0.000 0.646 75 V HN 0.383 nan 8.190 nan 0.000 0.447 76 V N -0.311 119.701 119.914 0.163 0.000 2.295 76 V HA -0.206 3.914 4.120 0.001 0.000 0.246 76 V C 2.580 178.705 176.094 0.052 0.000 1.049 76 V CA 1.876 64.261 62.300 0.142 0.000 1.024 76 V CB -0.665 31.257 31.823 0.165 0.000 0.648 76 V HN 0.550 nan 8.190 nan 0.000 0.447 77 E N 0.008 120.233 120.200 0.043 0.000 2.153 77 E HA -0.238 4.113 4.350 0.001 0.000 0.194 77 E C 2.302 178.905 176.600 0.004 0.000 0.988 77 E CA 0.964 57.374 56.400 0.017 0.000 0.811 77 E CB -0.369 29.343 29.700 0.019 0.000 0.746 77 E HN 0.503 nan 8.360 nan 0.000 0.466 78 R N 0.603 121.106 120.500 0.005 0.000 2.103 78 R HA -0.187 4.153 4.340 0.001 0.000 0.242 78 R C 2.036 178.321 176.300 -0.026 0.000 1.142 78 R CA 1.435 57.528 56.100 -0.011 0.000 0.960 78 R CB 0.161 30.451 30.300 -0.016 0.000 0.858 78 R HN 0.089 nan 8.270 nan 0.000 0.439 79 Q N -0.105 119.676 119.800 -0.032 0.000 2.212 79 Q HA -0.028 4.312 4.340 0.001 0.000 0.199 79 Q C 2.068 178.043 176.000 -0.042 0.000 0.950 79 Q CA 0.936 56.708 55.803 -0.052 0.000 0.863 79 Q CB -0.152 28.538 28.738 -0.080 0.000 0.944 79 Q HN 0.356 nan 8.270 nan 0.000 0.465 80 R N 0.653 121.137 120.500 -0.027 0.000 2.103 80 R HA -0.131 4.210 4.340 0.001 0.000 0.242 80 R C 2.189 178.474 176.300 -0.026 0.000 1.142 80 R CA 1.405 57.490 56.100 -0.025 0.000 0.960 80 R CB -0.443 29.846 30.300 -0.019 0.000 0.858 80 R HN 0.235 nan 8.270 nan 0.000 0.439 81 A N 1.156 123.962 122.820 -0.022 0.000 1.978 81 A HA -0.153 4.168 4.320 0.001 0.000 0.220 81 A C 2.130 179.698 177.584 -0.025 0.000 1.170 81 A CA 1.230 53.255 52.037 -0.021 0.000 0.636 81 A CB -0.476 18.514 19.000 -0.018 0.000 0.810 81 A HN 0.178 nan 8.150 nan 0.000 0.448 82 L N -0.798 120.405 121.223 -0.032 0.000 1.988 82 L HA -0.092 4.248 4.340 0.001 0.000 0.207 82 L C -0.358 176.490 176.870 -0.037 0.000 1.071 82 L CA 1.464 56.282 54.840 -0.035 0.000 0.744 82 L CB -1.940 40.094 42.059 -0.042 0.000 0.893 82 L HN 0.203 nan 8.230 nan 0.000 0.433 83 P HA -0.196 nan 4.420 nan 0.000 0.216 83 P C 2.051 179.333 177.300 -0.030 0.000 1.150 83 P CA 1.294 64.370 63.100 -0.041 0.000 0.837 83 P CB 0.015 31.686 31.700 -0.049 0.000 0.786 84 L N -0.659 120.548 121.223 -0.026 0.000 2.021 84 L HA -0.203 4.137 4.340 0.001 0.000 0.215 84 L C 1.988 178.846 176.870 -0.019 0.000 1.074 84 L CA 2.037 56.864 54.840 -0.021 0.000 0.760 84 L CB -0.519 41.529 42.059 -0.019 0.000 0.889 84 L HN -0.082 nan 8.230 nan 0.000 0.433 85 V N -0.436 119.466 119.914 -0.020 0.000 2.500 85 V HA -0.205 3.916 4.120 0.001 0.000 0.243 85 V C 2.335 178.418 176.094 -0.019 0.000 1.039 85 V CA 1.002 63.291 62.300 -0.018 0.000 1.053 85 V CB -0.108 31.704 31.823 -0.018 0.000 0.695 85 V HN 0.357 nan 8.190 nan 0.000 0.463 86 L N 0.615 121.825 121.223 -0.022 0.000 2.131 86 L HA -0.111 4.229 4.340 0.001 0.000 0.210 86 L C 2.631 179.490 176.870 -0.017 0.000 1.092 86 L CA 1.407 56.234 54.840 -0.021 0.000 0.759 86 L CB -0.725 41.318 42.059 -0.026 0.000 0.903 86 L HN 0.362 nan 8.230 nan 0.000 0.435 87 A N -0.721 122.088 122.820 -0.018 0.000 2.121 87 A HA -0.166 4.154 4.320 0.001 0.000 0.218 87 A C 1.413 178.990 177.584 -0.012 0.000 1.154 87 A CA 1.583 53.611 52.037 -0.014 0.000 0.679 87 A CB -0.260 18.730 19.000 -0.017 0.000 0.795 87 A HN 0.327 nan 8.150 nan 0.000 0.458 88 D N -0.749 119.643 120.400 -0.012 0.000 2.395 88 D HA 0.137 4.777 4.640 0.001 0.000 0.213 88 D C -0.467 175.827 176.300 -0.010 0.000 1.110 88 D CA -0.063 53.930 54.000 -0.011 0.000 0.835 88 D CB 0.080 40.873 40.800 -0.011 0.000 0.965 88 D HN 0.506 nan 8.370 nan 0.000 0.505 89 D N -0.107 120.287 120.400 -0.011 0.000 2.295 89 D HA 0.333 4.973 4.640 0.001 0.000 0.248 89 D C 1.277 177.570 176.300 -0.011 0.000 1.154 89 D CA -0.293 53.700 54.000 -0.012 0.000 0.857 89 D CB 1.250 42.041 40.800 -0.015 0.000 1.117 89 D HN -0.045 nan 8.370 nan 0.000 0.468 90 A N 3.713 126.527 122.820 -0.010 0.000 2.070 90 A HA -0.044 4.276 4.320 0.001 0.000 0.220 90 A C 2.034 179.612 177.584 -0.010 0.000 1.159 90 A CA 1.590 53.621 52.037 -0.009 0.000 0.656 90 A CB -0.503 18.492 19.000 -0.008 0.000 0.800 90 A HN 0.663 nan 8.150 nan 0.000 0.453 91 A N -0.387 122.425 122.820 -0.013 0.000 2.016 91 A HA 0.121 4.442 4.320 0.001 0.000 0.217 91 A C 1.933 179.507 177.584 -0.017 0.000 1.162 91 A CA 1.037 53.064 52.037 -0.017 0.000 0.662 91 A CB -0.283 18.704 19.000 -0.021 0.000 0.812 91 A HN 0.391 nan 8.150 nan 0.000 0.450 92 I N -0.024 120.537 120.570 -0.015 0.000 2.202 92 I HA -0.176 3.995 4.170 0.001 0.000 0.242 92 I C 2.533 178.649 176.117 -0.002 0.000 1.091 92 I CA 1.295 62.590 61.300 -0.010 0.000 1.368 92 I CB -1.199 36.797 38.000 -0.008 0.000 1.058 92 I HN 0.363 nan 8.210 nan 0.000 0.410 93 R N 0.573 121.071 120.500 -0.002 0.000 2.091 93 R HA -0.125 4.215 4.340 0.001 0.000 0.238 93 R C 2.360 178.661 176.300 0.001 0.000 1.136 93 R CA 1.531 57.631 56.100 0.001 0.000 0.959 93 R CB -0.778 29.521 30.300 -0.001 0.000 0.856 93 R HN 0.437 nan 8.270 nan 0.000 0.437 94 G N 0.468 109.266 108.800 -0.003 0.000 2.443 94 G HA2 -0.181 3.779 3.960 0.001 0.000 0.219 94 G HA3 -0.181 3.779 3.960 0.001 0.000 0.219 94 G C 1.454 176.352 174.900 -0.004 0.000 1.131 94 G CA 0.613 45.711 45.100 -0.004 0.000 0.775 94 G HN 0.399 nan 8.290 nan 0.000 0.547 95 A N 0.046 122.863 122.820 -0.006 0.000 2.066 95 A HA 0.293 4.613 4.320 0.001 0.000 0.218 95 A C 2.257 179.843 177.584 0.004 0.000 1.157 95 A CA 0.734 52.767 52.037 -0.007 0.000 0.670 95 A CB -0.141 18.851 19.000 -0.014 0.000 0.804 95 A HN 0.369 nan 8.150 nan 0.000 0.453 96 L N -1.532 119.697 121.223 0.010 0.000 2.357 96 L HA 0.123 4.463 4.340 0.001 0.000 0.211 96 L C 2.215 179.095 176.870 0.016 0.000 1.075 96 L CA 0.235 55.087 54.840 0.020 0.000 0.830 96 L CB -0.207 41.870 42.059 0.029 0.000 0.996 96 L HN 0.282 nan 8.230 nan 0.000 0.467 97 L N -1.141 120.089 121.223 0.010 0.000 2.156 97 L HA -0.029 4.312 4.340 0.001 0.000 0.208 97 L C 0.524 177.397 176.870 0.006 0.000 1.095 97 L CA 0.845 55.690 54.840 0.008 0.000 0.770 97 L CB 0.055 42.117 42.059 0.005 0.000 0.914 97 L HN 0.050 nan 8.230 nan 0.000 0.439 98 S N -0.702 115.001 115.700 0.004 0.000 2.279 98 S HA 0.284 4.755 4.470 0.001 0.000 0.176 98 S C -2.347 172.253 174.600 0.001 0.000 1.554 98 S CA -0.769 57.433 58.200 0.002 0.000 1.242 98 S CB 1.014 64.214 63.200 -0.000 0.000 1.163 98 S HN -0.111 nan 8.310 nan 0.000 0.449 99 P HA 0.091 nan 4.420 nan 0.000 0.238 99 P C -0.294 177.007 177.300 0.001 0.000 1.714 99 P CA -0.228 62.873 63.100 0.003 0.000 0.908 99 P CB -1.040 30.665 31.700 0.008 0.000 1.893 100 D N -1.308 119.091 120.400 -0.003 0.000 2.384 100 D HA 0.068 4.708 4.640 0.001 0.000 0.244 100 D C 1.422 177.719 176.300 -0.006 0.000 1.251 100 D CA -0.651 53.347 54.000 -0.002 0.000 0.961 100 D CB 0.942 41.740 40.800 -0.003 0.000 1.116 100 D HN -0.216 nan 8.370 nan 0.000 0.484 101 R N 0.089 120.589 120.500 -0.001 0.000 2.119 101 R HA 0.067 4.407 4.340 0.001 0.000 0.222 101 R C -0.972 175.321 176.300 -0.011 0.000 1.088 101 R CA 0.328 56.429 56.100 0.001 0.000 0.984 101 R CB -1.795 28.515 30.300 0.015 0.000 0.884 101 R HN 0.446 nan 8.270 nan 0.000 0.447 102 P HA -0.057 nan 4.420 nan 0.000 0.214 102 P C 1.331 178.607 177.300 -0.040 0.000 1.163 102 P CA 1.448 64.537 63.100 -0.019 0.000 0.889 102 P CB -0.053 31.640 31.700 -0.011 0.000 0.790 103 S N -0.312 115.366 115.700 -0.036 0.000 2.378 103 S HA -0.174 4.297 4.470 0.001 0.000 0.221 103 S C 1.896 176.451 174.600 -0.075 0.000 1.037 103 S CA 1.353 59.526 58.200 -0.045 0.000 1.069 103 S CB -1.385 61.797 63.200 -0.031 0.000 1.006 103 S HN 0.096 nan 8.310 nan 0.000 0.423 104 L N 1.263 122.442 121.223 -0.073 0.000 2.187 104 L HA -0.179 4.162 4.340 0.001 0.000 0.213 104 L C 2.031 178.775 176.870 -0.210 0.000 1.100 104 L CA 1.040 55.818 54.840 -0.104 0.000 0.765 104 L CB -0.737 41.288 42.059 -0.057 0.000 0.904 104 L HN 0.252 nan 8.230 nan 0.000 0.437 105 D N -0.144 120.135 120.400 -0.202 0.000 2.117 105 D HA -0.125 4.516 4.640 0.001 0.000 0.198 105 D C 2.356 178.437 176.300 -0.365 0.000 0.982 105 D CA 0.996 54.796 54.000 -0.334 0.000 0.828 105 D CB -0.018 40.697 40.800 -0.142 0.000 0.967 105 D HN 0.201 nan 8.370 nan 0.000 0.464 106 R N 0.047 120.423 120.500 -0.206 0.000 2.075 106 R HA -0.041 4.300 4.340 0.001 0.000 0.232 106 R C 2.159 178.347 176.300 -0.186 0.000 1.126 106 R CA 0.597 56.600 56.100 -0.161 0.000 0.963 106 R CB -0.045 30.200 30.300 -0.092 0.000 0.858 106 R HN 0.162 nan 8.270 nan 0.000 0.435 107 I N 1.284 121.745 120.570 -0.182 0.000 2.226 107 I HA -0.249 3.922 4.170 0.001 0.000 0.245 107 I C 1.666 177.632 176.117 -0.251 0.000 1.100 107 I CA 1.383 62.587 61.300 -0.160 0.000 1.374 107 I CB -1.513 36.425 38.000 -0.103 0.000 1.057 107 I HN 0.254 nan 8.210 nan 0.000 0.413 108 N N 0.946 119.383 118.700 -0.438 0.000 2.037 108 N HA -0.240 4.500 4.740 0.001 0.000 0.196 108 N C 1.888 176.984 175.510 -0.689 0.000 1.034 108 N CA 1.656 54.222 53.050 -0.806 0.000 0.861 108 N CB -0.123 37.369 38.487 -1.659 0.000 1.039 108 N HN 0.409 nan 8.380 nan 0.000 0.427 109 R N 1.064 121.252 120.500 -0.520 0.000 2.115 109 R HA -0.051 4.289 4.340 0.001 0.000 0.230 109 R C 2.158 178.411 176.300 -0.079 0.000 1.111 109 R CA 0.753 56.765 56.100 -0.146 0.000 0.976 109 R CB -0.153 30.115 30.300 -0.053 0.000 0.870 109 R HN 0.260 nan 8.270 nan 0.000 0.445 110 K N 1.461 121.794 120.400 -0.111 0.000 2.009 110 K HA -0.133 4.188 4.320 0.001 0.000 0.210 110 K C 2.050 178.620 176.600 -0.049 0.000 1.049 110 K CA 1.372 57.619 56.287 -0.067 0.000 0.929 110 K CB -0.082 32.376 32.500 -0.071 0.000 0.714 110 K HN 0.132 nan 8.250 nan 0.000 0.440 111 L N 0.608 121.792 121.223 -0.064 0.000 2.083 111 L HA -0.165 4.175 4.340 0.001 0.000 0.209 111 L C 2.666 179.537 176.870 0.002 0.000 1.083 111 L CA 1.374 56.197 54.840 -0.029 0.000 0.752 111 L CB -0.591 41.455 42.059 -0.022 0.000 0.899 111 L HN 0.430 nan 8.230 nan 0.000 0.433 112 E N 0.765 120.979 120.200 0.024 0.000 2.023 112 E HA -0.270 4.081 4.350 0.001 0.000 0.196 112 E C 2.220 178.851 176.600 0.052 0.000 1.003 112 E CA 1.555 58.010 56.400 0.093 0.000 0.809 112 E CB -0.014 29.822 29.700 0.227 0.000 0.755 112 E HN 0.434 nan 8.360 nan 0.000 0.449 113 A N 0.722 123.564 122.820 0.037 0.000 1.898 113 A HA -0.130 4.191 4.320 0.001 0.000 0.216 113 A C 2.110 179.695 177.584 0.001 0.000 1.181 113 A CA 0.964 53.012 52.037 0.019 0.000 0.620 113 A CB -0.555 18.454 19.000 0.016 0.000 0.819 113 A HN 0.347 nan 8.150 nan 0.000 0.442 114 L N -0.182 121.038 121.223 -0.006 0.000 2.017 114 L HA -0.118 4.222 4.340 0.001 0.000 0.208 114 L C 2.895 179.753 176.870 -0.020 0.000 1.073 114 L CA 2.067 56.897 54.840 -0.015 0.000 0.745 114 L CB -1.214 40.833 42.059 -0.020 0.000 0.894 114 L HN 0.398 nan 8.230 nan 0.000 0.432 115 A N -1.877 120.933 122.820 -0.017 0.000 1.908 115 A HA -0.223 4.097 4.320 0.001 0.000 0.218 115 A C 2.270 179.835 177.584 -0.033 0.000 1.181 115 A CA 2.340 54.360 52.037 -0.028 0.000 0.627 115 A CB -1.057 17.930 19.000 -0.022 0.000 0.818 115 A HN 0.483 nan 8.150 nan 0.000 0.445 116 T N 0.826 115.368 114.554 -0.020 0.000 2.674 116 T HA -0.159 4.192 4.350 0.001 0.000 0.265 116 T C 2.298 176.983 174.700 -0.025 0.000 1.039 116 T CA 2.139 64.226 62.100 -0.021 0.000 1.150 116 T CB -0.535 68.328 68.868 -0.008 0.000 0.864 116 T HN 0.732 nan 8.240 nan 0.000 0.427 117 S N 2.006 117.694 115.700 -0.020 0.000 2.423 117 S HA 0.108 4.579 4.470 0.001 0.000 0.231 117 S C 2.367 176.950 174.600 -0.028 0.000 1.014 117 S CA 0.721 58.908 58.200 -0.021 0.000 0.965 117 S CB -0.493 62.698 63.200 -0.016 0.000 0.785 117 S HN 0.527 nan 8.310 nan 0.000 0.495 118 A N 1.204 124.004 122.820 -0.034 0.000 2.119 118 A HA 0.114 4.434 4.320 0.001 0.000 0.216 118 A C 0.866 178.416 177.584 -0.057 0.000 1.152 118 A CA 0.647 52.659 52.037 -0.043 0.000 0.708 118 A CB -0.531 18.442 19.000 -0.046 0.000 0.805 118 A HN 0.527 nan 8.150 nan 0.000 0.460 119 E N -1.917 118.248 120.200 -0.059 0.000 2.416 119 E HA -0.201 4.149 4.350 0.001 0.000 0.249 119 E C 0.144 176.681 176.600 -0.104 0.000 1.124 119 E CA 0.130 56.485 56.400 -0.075 0.000 0.732 119 E CB -2.231 27.427 29.700 -0.071 0.000 1.286 119 E HN 0.782 nan 8.360 nan 0.000 0.394 120 A N 0.093 122.854 122.820 -0.099 0.000 2.327 120 A HA 0.705 5.025 4.320 0.001 0.000 0.283 120 A C 1.351 178.862 177.584 -0.122 0.000 1.127 120 A CA 0.329 52.293 52.037 -0.123 0.000 0.810 120 A CB 1.058 19.999 19.000 -0.098 0.000 1.066 120 A HN 0.366 nan 8.150 nan 0.000 0.492 121 A N 2.300 125.027 122.820 -0.155 0.000 1.851 121 A HA 0.273 4.593 4.320 0.001 0.000 0.216 121 A C 0.838 178.348 177.584 -0.124 0.000 1.195 121 A CA 2.123 54.074 52.037 -0.143 0.000 0.622 121 A CB -0.591 18.308 19.000 -0.169 0.000 0.831 121 A HN 1.256 nan 8.150 nan 0.000 0.444 122 V N -1.083 118.777 119.914 -0.090 0.000 3.007 122 V HA 0.553 4.673 4.120 0.001 0.000 0.311 122 V C -0.892 175.255 176.094 0.090 0.000 1.120 122 V CA -0.533 61.748 62.300 -0.032 0.000 0.980 122 V CB 1.865 33.624 31.823 -0.105 0.000 1.033 122 V HN 0.342 nan 8.190 nan 0.000 0.429 123 I N 3.662 124.310 120.570 0.130 0.000 2.499 123 I HA 0.668 4.838 4.170 0.001 0.000 0.288 123 I C -1.328 174.930 176.117 0.235 0.000 1.048 123 I CA -0.599 60.758 61.300 0.095 0.000 1.062 123 I CB 1.978 39.981 38.000 0.006 0.000 1.238 123 I HN 0.849 nan 8.210 nan 0.000 0.426 124 Y N 4.658 124.985 120.300 0.045 0.000 2.597 124 Y HA 0.787 5.337 4.550 0.001 0.000 0.340 124 Y C -1.821 174.141 175.900 0.104 0.000 1.097 124 Y CA -1.642 56.517 58.100 0.099 0.000 1.037 124 Y CB 1.247 39.839 38.460 0.221 0.000 1.305 124 Y HN 0.385 nan 8.280 nan 0.000 0.463 125 L N 3.290 124.654 121.223 0.234 0.000 2.333 125 L HA 0.714 5.055 4.340 0.001 0.000 0.280 125 L C -1.328 175.668 176.870 0.210 0.000 1.004 125 L CA -0.991 53.937 54.840 0.146 0.000 0.820 125 L CB 1.161 43.272 42.059 0.087 0.000 1.247 125 L HN 0.704 nan 8.230 nan 0.000 0.416 126 I N 3.941 124.635 120.570 0.207 0.000 2.433 126 I HA 0.369 4.539 4.170 0.001 0.000 0.292 126 I C -0.567 175.671 176.117 0.201 0.000 1.001 126 I CA -0.941 60.492 61.300 0.221 0.000 1.119 126 I CB 1.775 39.940 38.000 0.276 0.000 1.289 126 I HN 0.626 nan 8.210 nan 0.000 0.438 127 D N 4.892 125.366 120.400 0.123 0.000 2.433 127 D HA 0.107 4.747 4.640 0.001 0.000 0.255 127 D C 0.935 177.344 176.300 0.180 0.000 1.226 127 D CA -0.596 53.474 54.000 0.118 0.000 1.015 127 D CB 0.734 41.569 40.800 0.059 0.000 1.091 127 D HN 0.452 nan 8.370 nan 0.000 0.527 128 R N -0.799 119.794 120.500 0.155 0.000 2.285 128 R HA -0.078 4.263 4.340 0.001 0.000 0.213 128 R C 1.149 177.571 176.300 0.203 0.000 1.068 128 R CA 1.106 57.328 56.100 0.202 0.000 1.004 128 R CB -0.120 30.241 30.300 0.102 0.000 0.873 128 R HN 0.554 nan 8.270 nan 0.000 0.467 129 S N -2.151 113.590 115.700 0.070 0.000 2.556 129 S HA 0.213 4.684 4.470 0.001 0.000 0.216 129 S C 1.128 175.594 174.600 -0.223 0.000 0.970 129 S CA 0.157 58.338 58.200 -0.031 0.000 0.912 129 S CB 1.048 64.222 63.200 -0.043 0.000 0.790 129 S HN 0.450 nan 8.310 nan 0.000 0.504 130 G N 0.302 108.843 108.800 -0.433 0.000 2.176 130 G HA2 -0.210 3.751 3.960 0.001 0.000 0.232 130 G HA3 -0.210 3.751 3.960 0.001 0.000 0.232 130 G C -0.060 174.536 174.900 -0.506 0.000 0.986 130 G CA -0.102 44.421 45.100 -0.962 0.000 0.643 130 G HN 0.614 nan 8.290 nan 0.000 0.522 131 V N 1.589 121.348 119.914 -0.259 0.000 2.432 131 V HA 0.691 4.811 4.120 0.001 0.000 0.275 131 V C 0.949 177.036 176.094 -0.011 0.000 1.043 131 V CA -0.092 62.121 62.300 -0.146 0.000 0.925 131 V CB 1.456 33.215 31.823 -0.105 0.000 0.985 131 V HN 1.088 nan 8.190 nan 0.000 0.466 132 A N 4.708 127.570 122.820 0.070 0.000 2.395 132 A HA 0.420 4.741 4.320 0.001 0.000 0.286 132 A C 0.961 178.635 177.584 0.149 0.000 1.193 132 A CA 0.168 52.344 52.037 0.233 0.000 0.852 132 A CB 0.462 19.728 19.000 0.445 0.000 1.118 132 A HN 1.290 nan 8.150 nan 0.000 0.524 133 V N 0.158 120.152 119.914 0.132 0.000 3.174 133 V HA 0.564 4.685 4.120 0.001 0.000 0.254 133 V C 0.749 176.892 176.094 0.082 0.000 1.120 133 V CA 0.980 63.331 62.300 0.085 0.000 1.114 133 V CB -0.893 30.963 31.823 0.056 0.000 0.756 133 V HN 1.404 nan 8.190 nan 0.000 0.467 134 A N -0.480 122.409 122.820 0.115 0.000 2.549 134 A HA 0.972 5.292 4.320 0.001 0.000 0.297 134 A C -0.666 177.010 177.584 0.154 0.000 1.061 134 A CA -0.050 52.029 52.037 0.071 0.000 0.690 134 A CB 1.708 20.702 19.000 -0.011 0.000 1.287 134 A HN 1.693 nan 8.150 nan 0.000 0.402 135 A N 0.183 123.072 122.820 0.116 0.000 2.566 135 A HA 0.652 4.973 4.320 0.001 0.000 0.297 135 A C 0.737 178.393 177.584 0.120 0.000 1.059 135 A CA 0.287 52.425 52.037 0.167 0.000 0.691 135 A CB 0.616 19.721 19.000 0.174 0.000 1.282 135 A HN 2.080 nan 8.150 nan 0.000 0.401 136 S N 1.152 116.911 115.700 0.097 0.000 2.419 136 S HA -0.165 4.306 4.470 0.001 0.000 0.233 136 S C 0.893 175.590 174.600 0.161 0.000 1.016 136 S CA 1.638 59.899 58.200 0.101 0.000 0.974 136 S CB -0.472 62.752 63.200 0.039 0.000 0.786 136 S HN 1.075 nan 8.310 nan 0.000 0.492 137 N N 1.413 120.141 118.700 0.046 0.000 2.295 137 N HA 0.013 4.754 4.740 0.001 0.000 0.221 137 N C 1.106 176.648 175.510 0.053 0.000 1.129 137 N CA -0.094 52.937 53.050 -0.032 0.000 0.836 137 N CB -0.932 37.402 38.487 -0.256 0.000 1.040 137 N HN 0.796 nan 8.380 nan 0.000 0.494 138 W N 0.796 122.056 121.300 -0.065 0.000 2.364 138 W HA -0.096 4.565 4.660 0.001 0.000 0.281 138 W C 0.299 176.804 176.519 -0.024 0.000 1.219 138 W CA 0.671 58.000 57.345 -0.027 0.000 1.220 138 W CB -0.836 28.621 29.460 -0.004 0.000 1.127 138 W HN 0.229 nan 8.180 nan 0.000 0.556 139 Q N 0.601 120.005 119.800 -0.660 0.000 2.360 139 Q HA 0.045 4.385 4.340 0.001 0.000 0.202 139 Q C 0.344 176.165 176.000 -0.299 0.000 0.915 139 Q CA 0.248 55.672 55.803 -0.632 0.000 0.943 139 Q CB 0.313 28.578 28.738 -0.788 0.000 1.064 139 Q HN 0.098 nan 8.270 nan 0.000 0.511 140 E N 1.112 121.197 120.200 -0.193 0.000 2.283 140 E HA 0.077 4.428 4.350 0.001 0.000 0.271 140 E C -1.671 174.881 176.600 -0.080 0.000 1.031 140 E CA -2.102 54.224 56.400 -0.122 0.000 0.868 140 E CB 0.799 30.435 29.700 -0.107 0.000 1.094 140 E HN -0.072 nan 8.360 nan 0.000 0.401 141 P HA -0.134 nan 4.420 nan 0.000 0.219 141 P C 0.865 178.167 177.300 0.004 0.000 1.146 141 P CA 1.400 64.484 63.100 -0.027 0.000 0.808 141 P CB 0.022 31.709 31.700 -0.021 0.000 0.779 142 T N -4.146 110.408 114.554 0.001 0.000 3.188 142 T HA 0.126 4.477 4.350 0.001 0.000 0.250 142 T C 0.833 175.572 174.700 0.065 0.000 1.077 142 T CA -0.356 61.772 62.100 0.048 0.000 0.967 142 T CB -0.865 68.021 68.868 0.030 0.000 1.006 142 T HN 0.013 nan 8.240 nan 0.000 0.552 143 S N 0.557 116.276 115.700 0.032 0.000 2.571 143 S HA 0.040 4.511 4.470 0.001 0.000 0.298 143 S C 0.471 175.228 174.600 0.260 0.000 1.280 143 S CA -0.407 57.830 58.200 0.060 0.000 1.052 143 S CB -0.224 63.026 63.200 0.083 0.000 0.799 143 S HN 0.330 nan 8.310 nan 0.000 0.501 144 F N 3.337 123.293 119.950 0.011 0.000 2.754 144 F HA 0.224 4.751 4.527 0.001 0.000 0.297 144 F C 0.959 176.784 175.800 0.041 0.000 1.122 144 F CA -0.641 57.361 58.000 0.003 0.000 1.400 144 F CB -0.909 38.001 39.000 -0.150 0.000 1.117 144 F HN 0.254 nan 8.300 nan 0.000 0.587 145 V N 0.980 121.042 119.914 0.245 0.000 2.557 145 V HA 0.276 4.397 4.120 0.001 0.000 0.301 145 V C 1.301 177.450 176.094 0.091 0.000 1.026 145 V CA 1.302 63.703 62.300 0.169 0.000 1.137 145 V CB -0.056 31.870 31.823 0.170 0.000 0.917 145 V HN 0.648 nan 8.190 nan 0.000 0.484 146 G N 4.051 112.877 108.800 0.043 0.000 2.234 146 G HA2 -0.228 3.733 3.960 0.001 0.000 0.235 146 G HA3 -0.228 3.733 3.960 0.001 0.000 0.235 146 G C 0.239 175.072 174.900 -0.112 0.000 0.997 146 G CA -0.009 45.079 45.100 -0.020 0.000 0.623 146 G HN 0.631 nan 8.290 nan 0.000 0.514 147 N N 1.340 119.934 118.700 -0.178 0.000 2.479 147 N HA 0.440 5.181 4.740 0.001 0.000 0.257 147 N C -0.562 174.567 175.510 -0.635 0.000 1.232 147 N CA 0.141 52.912 53.050 -0.465 0.000 0.920 147 N CB 1.106 39.165 38.487 -0.713 0.000 1.105 147 N HN 0.417 nan 8.380 nan 0.000 0.444 148 D N 0.918 120.928 120.400 -0.651 0.000 2.329 148 D HA 0.201 4.841 4.640 0.001 0.000 0.232 148 D C -0.844 175.078 176.300 -0.631 0.000 1.088 148 D CA -0.222 53.466 54.000 -0.520 0.000 0.835 148 D CB 0.200 40.824 40.800 -0.294 0.000 1.078 148 D HN 0.377 nan 8.370 nan 0.000 0.495 149 Y N 2.550 122.663 120.300 -0.311 0.000 2.719 149 Y HA 0.381 4.932 4.550 0.001 0.000 0.251 149 Y C 1.730 177.291 175.900 -0.565 0.000 1.159 149 Y CA -0.406 57.490 58.100 -0.340 0.000 1.166 149 Y CB 0.109 38.444 38.460 -0.208 0.000 1.219 149 Y HN 0.542 nan 8.280 nan 0.000 0.551 150 A N -0.128 122.340 122.820 -0.586 0.000 1.948 150 A HA -0.201 4.119 4.320 0.001 0.000 0.220 150 A C 1.166 178.373 177.584 -0.627 0.000 1.177 150 A CA 1.873 53.436 52.037 -0.790 0.000 0.636 150 A CB -0.779 17.647 19.000 -0.957 0.000 0.815 150 A HN 0.390 nan 8.150 nan 0.000 0.449 151 F N -0.313 119.618 119.950 -0.032 0.000 2.639 151 F HA 0.268 4.796 4.527 0.001 0.000 0.300 151 F C 0.807 176.557 175.800 -0.083 0.000 1.109 151 F CA -0.515 57.473 58.000 -0.020 0.000 1.335 151 F CB 0.164 39.146 39.000 -0.031 0.000 1.014 151 F HN -0.077 nan 8.300 nan 0.000 0.537 152 R N 1.025 121.479 120.500 -0.077 0.000 2.438 152 R HA 0.053 4.394 4.340 0.001 0.000 0.287 152 R C 0.854 176.946 176.300 -0.346 0.000 1.077 152 R CA -0.076 55.815 56.100 -0.348 0.000 1.034 152 R CB 0.532 30.335 30.300 -0.829 0.000 0.993 152 R HN 0.108 nan 8.270 nan 0.000 0.459 153 D N 2.137 122.287 120.400 -0.417 0.000 2.106 153 D HA -0.227 4.413 4.640 0.001 0.000 0.191 153 D C 1.823 177.958 176.300 -0.275 0.000 0.997 153 D CA 1.931 55.695 54.000 -0.393 0.000 0.834 153 D CB -0.247 40.085 40.800 -0.780 0.000 0.956 153 D HN 0.713 nan 8.370 nan 0.000 0.448 154 Y N -0.801 119.400 120.300 -0.165 0.000 2.256 154 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 154 Y C 2.274 178.183 175.900 0.016 0.000 1.155 154 Y CA 0.831 58.919 58.100 -0.020 0.000 1.203 154 Y CB -0.910 37.582 38.460 0.053 0.000 0.980 154 Y HN -0.013 nan 8.280 nan 0.000 0.530 155 F N 1.504 121.354 119.950 -0.166 0.000 2.094 155 F HA 0.040 4.568 4.527 0.001 0.000 0.291 155 F C 2.616 178.377 175.800 -0.064 0.000 1.109 155 F CA 1.371 59.341 58.000 -0.050 0.000 1.221 155 F CB -0.480 38.448 39.000 -0.120 0.000 1.014 155 F HN -0.167 nan 8.300 nan 0.000 0.473 156 R N 0.209 120.619 120.500 -0.150 0.000 2.096 156 R HA -0.082 4.258 4.340 0.001 0.000 0.235 156 R C 2.209 178.398 176.300 -0.186 0.000 1.127 156 R CA 1.720 57.702 56.100 -0.197 0.000 0.968 156 R CB -0.370 29.919 30.300 -0.018 0.000 0.861 156 R HN 0.399 nan 8.270 nan 0.000 0.440 157 L N -0.916 120.232 121.223 -0.124 0.000 2.179 157 L HA 0.042 4.383 4.340 0.001 0.000 0.208 157 L C 2.451 179.270 176.870 -0.085 0.000 1.096 157 L CA 0.749 55.542 54.840 -0.077 0.000 0.779 157 L CB -0.428 41.613 42.059 -0.029 0.000 0.922 157 L HN 0.250 nan 8.230 nan 0.000 0.443 158 A N 0.105 122.863 122.820 -0.103 0.000 1.902 158 A HA -0.136 4.185 4.320 0.001 0.000 0.217 158 A C 2.343 179.818 177.584 -0.182 0.000 1.181 158 A CA 1.562 53.533 52.037 -0.111 0.000 0.623 158 A CB -0.739 18.215 19.000 -0.075 0.000 0.818 158 A HN 0.162 nan 8.150 nan 0.000 0.443 159 V N 0.004 119.724 119.914 -0.324 0.000 2.287 159 V HA -0.270 3.851 4.120 0.001 0.000 0.248 159 V C 2.691 178.683 176.094 -0.170 0.000 1.053 159 V CA 2.445 64.560 62.300 -0.308 0.000 1.027 159 V CB -0.751 30.788 31.823 -0.473 0.000 0.646 159 V HN 0.669 nan 8.190 nan 0.000 0.447 160 R N -0.350 120.065 120.500 -0.142 0.000 2.062 160 R HA -0.105 4.236 4.340 0.001 0.000 0.226 160 R C 1.797 178.062 176.300 -0.059 0.000 1.125 160 R CA 1.723 57.773 56.100 -0.084 0.000 0.966 160 R CB -0.096 30.166 30.300 -0.064 0.000 0.861 160 R HN 0.494 nan 8.270 nan 0.000 0.433 161 D N -2.007 118.360 120.400 -0.055 0.000 2.355 161 D HA 0.156 4.797 4.640 0.001 0.000 0.206 161 D C 1.105 177.384 176.300 -0.035 0.000 1.010 161 D CA 1.113 55.092 54.000 -0.035 0.000 0.875 161 D CB 1.099 41.887 40.800 -0.020 0.000 0.966 161 D HN 0.523 nan 8.370 nan 0.000 0.512 162 G N 0.694 109.464 108.800 -0.049 0.000 2.284 162 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 162 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 162 G C 0.304 175.183 174.900 -0.036 0.000 1.009 162 G CA 0.325 45.400 45.100 -0.043 0.000 0.625 162 G HN 0.343 nan 8.290 nan 0.000 0.501 163 M N -1.160 118.425 119.600 -0.025 0.000 2.682 163 M HA 0.799 5.279 4.480 0.001 0.000 0.272 163 M C -1.388 174.918 176.300 0.010 0.000 1.232 163 M CA -0.248 55.047 55.300 -0.009 0.000 0.849 163 M CB 1.733 34.329 32.600 -0.008 0.000 1.695 163 M HN 1.853 nan 8.290 nan 0.000 0.481 164 A N 1.230 124.073 122.820 0.038 0.000 2.605 164 A HA 0.751 5.071 4.320 0.001 0.000 0.294 164 A C -1.891 175.761 177.584 0.113 0.000 1.062 164 A CA -0.633 51.451 52.037 0.078 0.000 0.682 164 A CB 1.961 21.018 19.000 0.095 0.000 1.278 164 A HN 0.884 nan 8.150 nan 0.000 0.410 165 E N 0.691 120.978 120.200 0.144 0.000 2.218 165 E HA 0.478 4.829 4.350 0.001 0.000 0.263 165 E C -1.717 175.076 176.600 0.322 0.000 0.879 165 E CA -0.468 56.044 56.400 0.186 0.000 0.762 165 E CB 2.092 31.837 29.700 0.075 0.000 1.166 165 E HN 0.657 nan 8.360 nan 0.000 0.415 166 H N 2.237 121.491 119.070 0.306 0.000 2.689 166 H HA 0.333 4.890 4.556 0.001 0.000 0.346 166 H C -1.882 173.747 175.328 0.501 0.000 1.037 166 H CA -0.675 55.597 56.048 0.375 0.000 1.234 166 H CB 0.803 30.759 29.762 0.323 0.000 1.572 166 H HN 0.433 nan 8.280 nan 0.000 0.524 167 F N 4.389 124.319 119.950 -0.034 0.000 2.411 167 F HA 0.650 5.177 4.527 0.001 0.000 0.355 167 F C -0.375 175.404 175.800 -0.035 0.000 1.117 167 F CA 0.384 58.456 58.000 0.120 0.000 1.139 167 F CB 0.316 39.451 39.000 0.225 0.000 1.120 167 F HN 0.733 nan 8.300 nan 0.000 0.493 168 A N 6.040 128.907 122.820 0.080 0.000 2.599 168 A HA 0.646 4.966 4.320 0.001 0.000 0.290 168 A C -1.332 176.359 177.584 0.179 0.000 1.101 168 A CA -0.992 51.153 52.037 0.179 0.000 0.674 168 A CB 1.370 20.477 19.000 0.178 0.000 1.277 168 A HN 0.517 nan 8.150 nan 0.000 0.419 169 M N 1.655 121.343 119.600 0.147 0.000 2.211 169 M HA 0.319 4.799 4.480 0.001 0.000 0.356 169 M C 1.006 177.395 176.300 0.149 0.000 1.216 169 M CA -0.130 55.222 55.300 0.087 0.000 1.134 169 M CB 0.315 32.853 32.600 -0.103 0.000 1.564 169 M HN 1.004 nan 8.290 nan 0.000 0.463 170 G N 2.456 111.365 108.800 0.182 0.000 2.305 170 G HA2 0.160 4.121 3.960 0.001 0.000 0.243 170 G HA3 0.160 4.121 3.960 0.001 0.000 0.243 170 G C 0.828 175.813 174.900 0.142 0.000 1.288 170 G CA -0.339 44.895 45.100 0.223 0.000 0.901 170 G HN 0.861 nan 8.290 nan 0.000 0.516 171 T N 1.965 116.592 114.554 0.120 0.000 2.759 171 T HA -0.167 4.183 4.350 0.001 0.000 0.269 171 T C 2.287 177.044 174.700 0.095 0.000 1.042 171 T CA 1.580 63.737 62.100 0.095 0.000 1.140 171 T CB -0.038 68.874 68.868 0.072 0.000 0.864 171 T HN 0.246 nan 8.240 nan 0.000 0.455 172 V N 1.001 120.979 119.914 0.107 0.000 3.379 172 V HA 0.028 4.149 4.120 0.001 0.000 0.249 172 V C 2.620 178.778 176.094 0.107 0.000 1.184 172 V CA 1.054 63.417 62.300 0.104 0.000 1.106 172 V CB 0.114 32.002 31.823 0.109 0.000 0.826 172 V HN 0.587 nan 8.190 nan 0.000 0.465 173 S N -0.712 115.064 115.700 0.127 0.000 2.395 173 S HA -0.122 4.348 4.470 0.001 0.000 0.225 173 S C 1.206 175.845 174.600 0.066 0.000 1.027 173 S CA 0.581 58.841 58.200 0.099 0.000 0.965 173 S CB -0.149 63.120 63.200 0.114 0.000 0.812 173 S HN 0.376 nan 8.310 nan 0.000 0.482 174 K N 0.483 120.919 120.400 0.061 0.000 3.160 174 K HA -0.125 4.195 4.320 0.001 0.000 0.280 174 K C -0.762 175.822 176.600 -0.026 0.000 1.154 174 K CA 0.753 57.040 56.287 -0.001 0.000 0.822 174 K CB -2.091 30.419 32.500 0.016 0.000 1.239 174 K HN 0.648 nan 8.250 nan 0.000 0.489 175 R N 1.037 121.546 120.500 0.016 0.000 2.255 175 R HA 0.290 4.630 4.340 0.001 0.000 0.326 175 R C -2.165 174.144 176.300 0.014 0.000 0.986 175 R CA -1.826 54.278 56.100 0.007 0.000 0.847 175 R CB 1.329 31.631 30.300 0.004 0.000 1.111 175 R HN -0.075 nan 8.270 nan 0.000 0.452 176 P HA 0.272 nan 4.420 nan 0.000 0.274 176 P C -0.322 176.874 177.300 -0.172 0.000 1.231 176 P CA -0.195 62.912 63.100 0.011 0.000 0.790 176 P CB 1.482 33.342 31.700 0.268 0.000 0.951 177 G N 0.502 108.953 108.800 -0.581 0.000 2.451 177 G HA2 0.412 4.372 3.960 0.001 0.000 0.292 177 G HA3 0.412 4.372 3.960 0.001 0.000 0.292 177 G C -2.291 172.244 174.900 -0.609 0.000 1.427 177 G CA -0.603 44.196 45.100 -0.502 0.000 0.792 177 G HN 0.538 nan 8.290 nan 0.000 0.498 178 L N 0.583 121.731 121.223 -0.124 0.000 2.272 178 L HA 0.685 5.026 4.340 0.001 0.000 0.289 178 L C -1.128 175.691 176.870 -0.085 0.000 1.032 178 L CA -1.013 53.929 54.840 0.170 0.000 0.810 178 L CB 0.517 42.927 42.059 0.585 0.000 1.205 178 L HN 0.480 nan 8.230 nan 0.000 0.422 179 Y N 6.043 126.361 120.300 0.030 0.000 2.425 179 Y HA 0.432 4.982 4.550 0.001 0.000 0.347 179 Y C 0.071 175.949 175.900 -0.038 0.000 0.976 179 Y CA -0.264 57.775 58.100 -0.101 0.000 1.190 179 Y CB 0.662 38.976 38.460 -0.243 0.000 1.136 179 Y HN 0.422 nan 8.280 nan 0.000 0.517 180 I N 4.292 124.861 120.570 -0.001 0.000 2.312 180 I HA 0.287 4.458 4.170 0.001 0.000 0.290 180 I C -0.250 175.847 176.117 -0.034 0.000 1.008 180 I CA -0.255 61.049 61.300 0.007 0.000 1.226 180 I CB 0.786 38.772 38.000 -0.022 0.000 1.371 180 I HN 0.535 nan 8.210 nan 0.000 0.468 181 S N 6.941 122.650 115.700 0.016 0.000 2.568 181 S HA 0.716 5.187 4.470 0.001 0.000 0.293 181 S C -0.571 174.029 174.600 0.000 0.000 1.089 181 S CA -1.039 57.162 58.200 0.002 0.000 0.945 181 S CB 2.512 65.762 63.200 0.083 0.000 1.077 181 S HN 0.484 nan 8.310 nan 0.000 0.485 182 R N 0.900 121.391 120.500 -0.015 0.000 2.621 182 R HA 0.416 4.756 4.340 0.001 0.000 0.284 182 R C -0.749 175.537 176.300 -0.025 0.000 0.998 182 R CA -0.695 55.392 56.100 -0.020 0.000 0.895 182 R CB 2.284 32.571 30.300 -0.023 0.000 1.195 182 R HN 0.826 nan 8.270 nan 0.000 0.450 183 R N 1.619 122.096 120.500 -0.037 0.000 2.442 183 R HA 0.179 4.520 4.340 0.001 0.000 0.291 183 R C -0.492 175.793 176.300 -0.026 0.000 1.069 183 R CA -0.199 55.873 56.100 -0.046 0.000 1.022 183 R CB 0.690 30.952 30.300 -0.065 0.000 0.976 183 R HN 0.271 nan 8.270 nan 0.000 0.443 184 V N 5.504 125.410 119.914 -0.014 0.000 2.372 184 V HA 0.085 4.205 4.120 0.001 0.000 0.261 184 V C -0.213 175.876 176.094 -0.008 0.000 1.055 184 V CA -0.365 61.932 62.300 -0.005 0.000 0.930 184 V CB 0.869 32.698 31.823 0.010 0.000 1.031 184 V HN 0.750 nan 8.190 nan 0.000 0.479 185 D N 3.904 124.297 120.400 -0.011 0.000 2.256 185 D HA 0.574 5.214 4.640 0.001 0.000 0.250 185 D C 0.461 176.757 176.300 -0.006 0.000 1.093 185 D CA 0.353 54.346 54.000 -0.012 0.000 0.882 185 D CB 2.375 43.166 40.800 -0.014 0.000 1.185 185 D HN 0.644 nan 8.370 nan 0.000 0.437 186 G N 1.041 109.839 108.800 -0.005 0.000 3.251 186 G HA2 0.631 4.591 3.960 0.001 0.000 0.248 186 G HA3 0.631 4.591 3.960 0.001 0.000 0.248 186 G C -2.700 172.199 174.900 -0.003 0.000 1.320 186 G CA -0.973 44.126 45.100 -0.002 0.000 0.982 186 G HN 0.267 nan 8.290 nan 0.000 0.575 187 P HA 0.391 nan 4.420 nan 0.000 0.286 187 P C 0.655 177.954 177.300 -0.001 0.000 1.269 187 P CA 0.779 63.877 63.100 -0.002 0.000 0.787 187 P CB 1.274 32.973 31.700 -0.001 0.000 0.920 188 G N 1.456 110.255 108.800 -0.002 0.000 2.212 188 G HA2 0.023 3.984 3.960 0.001 0.000 0.266 188 G HA3 0.023 3.984 3.960 0.001 0.000 0.266 188 G C 0.405 175.303 174.900 -0.003 0.000 0.978 188 G CA 0.160 45.259 45.100 -0.002 0.000 0.632 188 G HN 1.071 nan 8.290 nan 0.000 0.537 189 G N -1.667 107.130 108.800 -0.004 0.000 2.315 189 G HA2 0.576 4.536 3.960 0.001 0.000 0.294 189 G HA3 0.576 4.536 3.960 0.001 0.000 0.294 189 G C -3.268 171.628 174.900 -0.008 0.000 1.300 189 G CA 0.012 45.108 45.100 -0.007 0.000 0.843 189 G HN 0.379 nan 8.290 nan 0.000 0.527 190 P HA 0.321 nan 4.420 nan 0.000 0.265 190 P C 0.653 177.955 177.300 0.004 0.000 1.193 190 P CA -0.070 63.020 63.100 -0.018 0.000 0.765 190 P CB 0.744 32.418 31.700 -0.044 0.000 0.823 191 L N 1.330 122.561 121.223 0.012 0.000 2.515 191 L HA 0.384 4.724 4.340 0.001 0.000 0.223 191 L C 1.218 178.126 176.870 0.063 0.000 1.079 191 L CA 0.583 55.442 54.840 0.032 0.000 0.857 191 L CB -0.029 42.044 42.059 0.023 0.000 1.050 191 L HN 0.668 nan 8.230 nan 0.000 0.476 192 G N -0.716 108.124 108.800 0.068 0.000 2.351 192 G HA2 0.265 4.226 3.960 0.001 0.000 0.279 192 G HA3 0.265 4.226 3.960 0.001 0.000 0.279 192 G C -1.892 173.068 174.900 0.101 0.000 1.297 192 G CA -0.541 44.646 45.100 0.145 0.000 0.886 192 G HN -0.294 nan 8.290 nan 0.000 0.493 193 V N 0.185 120.205 119.914 0.177 0.000 2.789 193 V HA 0.729 4.850 4.120 0.001 0.000 0.311 193 V C -0.779 175.368 176.094 0.088 0.000 1.073 193 V CA -0.643 61.728 62.300 0.118 0.000 0.921 193 V CB 1.792 33.718 31.823 0.172 0.000 1.009 193 V HN 0.976 nan 8.190 nan 0.000 0.426 194 I N 4.202 124.779 120.570 0.012 0.000 2.404 194 I HA 0.757 4.928 4.170 0.001 0.000 0.293 194 I C -0.855 175.189 176.117 -0.122 0.000 0.992 194 I CA -0.132 61.140 61.300 -0.046 0.000 1.149 194 I CB 1.708 39.688 38.000 -0.033 0.000 1.315 194 I HN 0.400 nan 8.210 nan 0.000 0.446 195 V N 6.920 126.666 119.914 -0.280 0.000 2.638 195 V HA 0.847 4.968 4.120 0.001 0.000 0.306 195 V C -0.209 175.653 176.094 -0.388 0.000 1.052 195 V CA -0.660 61.385 62.300 -0.425 0.000 0.885 195 V CB 1.319 32.618 31.823 -0.874 0.000 0.999 195 V HN 0.880 nan 8.190 nan 0.000 0.424 196 A N 3.807 126.478 122.820 -0.248 0.000 2.318 196 A HA 0.714 5.034 4.320 0.001 0.000 0.317 196 A C -0.354 177.092 177.584 -0.230 0.000 1.159 196 A CA -0.681 51.245 52.037 -0.185 0.000 0.799 196 A CB 1.081 20.005 19.000 -0.127 0.000 1.194 196 A HN 0.780 nan 8.150 nan 0.000 0.479 197 K N 3.553 123.806 120.400 -0.244 0.000 2.227 197 K HA 0.500 4.821 4.320 0.001 0.000 0.280 197 K C -1.346 175.039 176.600 -0.359 0.000 1.041 197 K CA -0.367 55.653 56.287 -0.445 0.000 0.905 197 K CB 0.737 32.885 32.500 -0.587 0.000 1.068 197 K HN 0.745 nan 8.250 nan 0.000 0.470 198 L N 4.097 125.081 121.223 -0.399 0.000 2.307 198 L HA 0.357 4.697 4.340 0.001 0.000 0.284 198 L C -0.552 175.937 176.870 -0.636 0.000 1.023 198 L CA -0.456 54.105 54.840 -0.465 0.000 0.810 198 L CB 1.479 43.270 42.059 -0.446 0.000 1.231 198 L HN 0.807 nan 8.230 nan 0.000 0.423 199 E N 2.942 122.788 120.200 -0.590 0.000 2.232 199 E HA 0.309 4.659 4.350 0.001 0.000 0.264 199 E C -0.938 175.249 176.600 -0.688 0.000 0.973 199 E CA -0.368 55.721 56.400 -0.518 0.000 0.849 199 E CB 1.693 31.247 29.700 -0.244 0.000 1.198 199 E HN 0.491 nan 8.360 nan 0.000 0.407 200 F N 0.226 120.140 119.950 -0.059 0.000 2.735 200 F HA 0.179 4.706 4.527 0.000 0.000 0.308 200 F C 0.581 176.296 175.800 -0.141 0.000 1.112 200 F CA -0.216 57.727 58.000 -0.094 0.000 1.235 200 F CB 0.419 39.375 39.000 -0.075 0.000 1.027 200 F HN 0.384 nan 8.300 nan 0.000 0.528 201 D N 0.558 120.958 120.400 0.000 0.000 2.133 201 D HA -0.183 4.458 4.640 0.001 0.000 0.195 201 D C 2.504 178.767 176.300 -0.062 0.000 0.997 201 D CA 1.733 55.714 54.000 -0.032 0.000 0.840 201 D CB -0.281 40.497 40.800 -0.037 0.000 0.947 201 D HN 0.368 nan 8.370 nan 0.000 0.452 202 G N 0.221 108.976 108.800 -0.075 0.000 2.403 202 G HA2 -0.175 3.786 3.960 0.001 0.000 0.216 202 G HA3 -0.175 3.786 3.960 0.001 0.000 0.216 202 G C 1.744 176.568 174.900 -0.125 0.000 1.154 202 G CA 0.363 45.415 45.100 -0.079 0.000 0.784 202 G HN 0.208 nan 8.290 nan 0.000 0.538 203 V N 0.707 120.510 119.914 -0.184 0.000 2.358 203 V HA -0.155 3.965 4.120 0.001 0.000 0.246 203 V C 2.657 178.360 176.094 -0.652 0.000 1.047 203 V CA 2.137 64.184 62.300 -0.421 0.000 1.035 203 V CB -0.427 31.132 31.823 -0.440 0.000 0.658 203 V HN 0.454 nan 8.190 nan 0.000 0.452 204 E N 0.115 120.070 120.200 -0.409 0.000 2.153 204 E HA -0.171 4.180 4.350 0.001 0.000 0.194 204 E C 2.282 178.844 176.600 -0.063 0.000 0.988 204 E CA 1.239 57.499 56.400 -0.234 0.000 0.811 204 E CB -0.290 29.344 29.700 -0.110 0.000 0.746 204 E HN 0.615 nan 8.360 nan 0.000 0.466 205 A N 1.462 124.243 122.820 -0.064 0.000 1.929 205 A HA -0.189 4.131 4.320 0.001 0.000 0.216 205 A C 1.634 179.235 177.584 0.028 0.000 1.176 205 A CA 1.485 53.516 52.037 -0.010 0.000 0.628 205 A CB -0.225 18.763 19.000 -0.020 0.000 0.816 205 A HN 0.079 nan 8.150 nan 0.000 0.444 206 D N -0.826 119.578 120.400 0.008 0.000 2.097 206 D HA -0.171 4.469 4.640 0.001 0.000 0.195 206 D C 1.672 178.119 176.300 0.245 0.000 0.989 206 D CA 1.077 55.132 54.000 0.092 0.000 0.827 206 D CB -0.391 40.455 40.800 0.076 0.000 0.966 206 D HN 0.642 nan 8.370 nan 0.000 0.456 207 W N 1.544 122.849 121.300 0.009 0.000 2.338 207 W HA -0.063 4.597 4.660 0.000 0.000 0.304 207 W C 2.412 178.925 176.519 -0.009 0.000 1.212 207 W CA 0.381 57.725 57.345 -0.001 0.000 1.264 207 W CB -1.236 28.221 29.460 -0.005 0.000 1.142 207 W HN 0.162 nan 8.180 nan 0.000 0.512 208 Q N -0.095 119.835 119.800 0.217 0.000 2.297 208 Q HA -0.050 4.290 4.340 0.001 0.000 0.204 208 Q C 2.015 178.058 176.000 0.073 0.000 0.962 208 Q CA 1.525 57.390 55.803 0.104 0.000 0.879 208 Q CB -0.173 28.600 28.738 0.059 0.000 0.947 208 Q HN 0.127 nan 8.270 nan 0.000 0.462 209 A N 0.256 123.126 122.820 0.084 0.000 2.169 209 A HA -0.045 4.275 4.320 0.001 0.000 0.212 209 A C 2.036 179.656 177.584 0.060 0.000 1.153 209 A CA 0.930 53.003 52.037 0.060 0.000 0.756 209 A CB -0.255 18.778 19.000 0.055 0.000 0.813 209 A HN 0.508 nan 8.150 nan 0.000 0.471 210 S N -1.290 114.457 115.700 0.078 0.000 2.453 210 S HA 0.272 4.742 4.470 0.001 0.000 0.231 210 S C 1.598 176.219 174.600 0.035 0.000 1.005 210 S CA 1.293 59.527 58.200 0.056 0.000 0.949 210 S CB -0.510 62.723 63.200 0.055 0.000 0.774 210 S HN 1.852 nan 8.310 nan 0.000 0.510 211 G N 0.877 109.700 108.800 0.039 0.000 2.148 211 G HA2 -0.242 3.719 3.960 0.001 0.000 0.254 211 G HA3 -0.242 3.719 3.960 0.001 0.000 0.254 211 G C -0.119 174.811 174.900 0.051 0.000 0.981 211 G CA 0.374 45.498 45.100 0.040 0.000 0.670 211 G HN 0.621 nan 8.290 nan 0.000 0.528 212 K N 0.850 121.269 120.400 0.031 0.000 2.664 212 K HA 0.377 4.698 4.320 0.001 0.000 0.234 212 K C -2.893 173.691 176.600 -0.027 0.000 0.980 212 K CA -1.980 54.321 56.287 0.024 0.000 0.996 212 K CB 2.599 35.090 32.500 -0.016 0.000 1.190 212 K HN -0.013 nan 8.250 nan 0.000 0.479 213 P HA -0.075 nan 4.420 nan 0.000 0.264 213 P C -1.051 176.212 177.300 -0.063 0.000 1.179 213 P CA 0.257 63.332 63.100 -0.042 0.000 0.763 213 P CB 0.722 32.349 31.700 -0.121 0.000 0.806 214 A N 3.125 125.918 122.820 -0.045 0.000 2.539 214 A HA 0.819 5.140 4.320 0.001 0.000 0.296 214 A C -1.662 175.918 177.584 -0.006 0.000 1.073 214 A CA -0.497 51.357 52.037 -0.305 0.000 0.700 214 A CB 1.208 19.706 19.000 -0.837 0.000 1.296 214 A HN 0.569 nan 8.150 nan 0.000 0.405 215 Y N -1.944 118.313 120.300 -0.071 0.000 2.609 215 Y HA 0.736 5.287 4.550 0.001 0.000 0.336 215 Y C -1.259 174.622 175.900 -0.031 0.000 1.129 215 Y CA -1.500 56.636 58.100 0.058 0.000 1.040 215 Y CB 1.075 39.595 38.460 0.099 0.000 1.310 215 Y HN 0.460 nan 8.280 nan 0.000 0.460 216 V N 2.184 122.131 119.914 0.055 0.000 2.448 216 V HA 0.610 4.730 4.120 0.001 0.000 0.295 216 V C -0.319 175.640 176.094 -0.225 0.000 1.025 216 V CA -0.355 61.855 62.300 -0.150 0.000 0.859 216 V CB 1.844 33.477 31.823 -0.318 0.000 0.988 216 V HN 0.992 nan 8.190 nan 0.000 0.431 217 T N 0.471 114.947 114.554 -0.129 0.000 2.902 217 T HA 0.597 4.947 4.350 0.001 0.000 0.283 217 T C -0.337 174.293 174.700 -0.117 0.000 1.009 217 T CA -0.879 61.149 62.100 -0.121 0.000 1.051 217 T CB 1.655 70.529 68.868 0.010 0.000 0.999 217 T HN 0.702 nan 8.240 nan 0.000 0.474 218 D N 1.075 121.428 120.400 -0.078 0.000 2.414 218 D HA 0.122 4.763 4.640 0.001 0.000 0.259 218 D C 1.486 177.857 176.300 0.118 0.000 1.269 218 D CA -1.002 53.079 54.000 0.136 0.000 1.028 218 D CB 0.558 41.459 40.800 0.168 0.000 1.093 218 D HN 0.715 nan 8.370 nan 0.000 0.545 219 R N -0.679 119.906 120.500 0.141 0.000 2.280 219 R HA 0.053 4.393 4.340 0.001 0.000 0.207 219 R C 1.489 177.832 176.300 0.072 0.000 1.043 219 R CA 0.511 56.671 56.100 0.100 0.000 1.006 219 R CB -0.373 29.986 30.300 0.098 0.000 0.885 219 R HN 0.288 nan 8.270 nan 0.000 0.467 220 R N 0.448 120.991 120.500 0.071 0.000 2.297 220 R HA 0.111 4.451 4.340 0.001 0.000 0.197 220 R C 0.894 177.213 176.300 0.031 0.000 0.943 220 R CA 0.572 56.702 56.100 0.050 0.000 1.038 220 R CB 0.352 30.686 30.300 0.057 0.000 0.957 220 R HN 0.526 nan 8.270 nan 0.000 0.484 221 G N 1.272 110.089 108.800 0.028 0.000 2.157 221 G HA2 -0.270 3.690 3.960 0.001 0.000 0.248 221 G HA3 -0.270 3.690 3.960 0.001 0.000 0.248 221 G C 0.123 175.016 174.900 -0.013 0.000 0.979 221 G CA -0.235 44.871 45.100 0.009 0.000 0.650 221 G HN 0.194 nan 8.290 nan 0.000 0.529 222 I N 1.261 121.830 120.570 -0.002 0.000 2.441 222 I HA 0.339 4.509 4.170 0.001 0.000 0.287 222 I C 1.014 177.100 176.117 -0.053 0.000 1.049 222 I CA -0.711 60.592 61.300 0.006 0.000 1.381 222 I CB 1.593 39.635 38.000 0.070 0.000 1.409 222 I HN -0.087 nan 8.210 nan 0.000 0.523 223 V N 7.774 127.642 119.914 -0.076 0.000 2.479 223 V HA 0.047 4.168 4.120 0.001 0.000 0.281 223 V C 0.949 176.868 176.094 -0.290 0.000 1.031 223 V CA 0.324 62.531 62.300 -0.154 0.000 1.038 223 V CB 0.566 32.291 31.823 -0.164 0.000 0.981 223 V HN 0.668 nan 8.190 nan 0.000 0.478 224 L N 5.220 126.141 121.223 -0.503 0.000 2.433 224 L HA 0.421 4.762 4.340 0.001 0.000 0.200 224 L C 0.337 176.749 176.870 -0.762 0.000 1.059 224 L CA 0.529 54.825 54.840 -0.908 0.000 0.835 224 L CB 0.255 41.368 42.059 -1.577 0.000 1.076 224 L HN 0.410 nan 8.230 nan 0.000 0.481 225 I N -0.434 119.777 120.570 -0.599 0.000 2.474 225 I HA 0.420 4.591 4.170 0.001 0.000 0.294 225 I C -0.389 175.696 176.117 -0.052 0.000 1.005 225 I CA -0.190 60.900 61.300 -0.350 0.000 1.113 225 I CB 2.197 39.862 38.000 -0.558 0.000 1.289 225 I HN -0.152 nan 8.210 nan 0.000 0.436 226 T N 1.884 116.465 114.554 0.045 0.000 3.097 226 T HA 0.162 4.513 4.350 0.001 0.000 0.332 226 T C 0.544 175.351 174.700 0.178 0.000 1.269 226 T CA -0.294 61.924 62.100 0.197 0.000 1.076 226 T CB 1.336 70.274 68.868 0.117 0.000 1.209 226 T HN 0.684 nan 8.240 nan 0.000 0.474 227 S N 3.858 119.721 115.700 0.272 0.000 2.561 227 S HA 0.266 4.736 4.470 0.001 0.000 0.225 227 S C 0.565 175.161 174.600 -0.006 0.000 0.977 227 S CA -0.046 58.252 58.200 0.163 0.000 0.926 227 S CB -0.430 62.914 63.200 0.240 0.000 0.769 227 S HN 0.615 nan 8.310 nan 0.000 0.533 228 L N 2.201 123.371 121.223 -0.088 0.000 2.324 228 L HA 0.395 4.735 4.340 0.001 0.000 0.274 228 L C -1.797 174.976 176.870 -0.163 0.000 1.012 228 L CA -2.352 52.321 54.840 -0.280 0.000 0.859 228 L CB 1.779 43.358 42.059 -0.800 0.000 1.224 228 L HN -0.040 nan 8.230 nan 0.000 0.429 229 P HA -0.203 nan 4.420 nan 0.000 0.216 229 P C 1.278 178.576 177.300 -0.003 0.000 1.154 229 P CA 1.322 64.397 63.100 -0.042 0.000 0.865 229 P CB 0.161 31.844 31.700 -0.028 0.000 0.789 230 S N -3.563 112.149 115.700 0.020 0.000 2.650 230 S HA -0.013 4.457 4.470 0.001 0.000 0.219 230 S C 1.098 175.869 174.600 0.285 0.000 0.960 230 S CA -0.279 57.993 58.200 0.120 0.000 0.925 230 S CB -1.042 62.227 63.200 0.115 0.000 0.775 230 S HN 0.084 nan 8.310 nan 0.000 0.525 231 W N 2.312 123.548 121.300 -0.107 0.000 3.278 231 W HA 0.440 5.101 4.660 0.001 0.000 0.308 231 W C 1.034 177.420 176.519 -0.222 0.000 1.253 231 W CA -1.658 55.581 57.345 -0.176 0.000 1.759 231 W CB -0.411 28.917 29.460 -0.220 0.000 1.093 231 W HN 0.211 nan 8.180 nan 0.000 0.648 232 R N 1.030 121.503 120.500 -0.045 0.000 2.449 232 R HA 0.065 4.406 4.340 0.001 0.000 0.296 232 R C -0.027 176.066 176.300 -0.344 0.000 1.047 232 R CA 0.383 56.252 56.100 -0.385 0.000 1.018 232 R CB -0.229 29.727 30.300 -0.572 0.000 0.962 232 R HN 0.032 nan 8.270 nan 0.000 0.428 233 F N -0.033 119.931 119.950 0.024 0.000 2.953 233 F HA -0.279 4.248 4.527 0.001 0.000 0.292 233 F C 0.003 175.778 175.800 -0.041 0.000 0.747 233 F CA 0.226 58.239 58.000 0.022 0.000 1.222 233 F CB -1.762 37.321 39.000 0.139 0.000 1.457 233 F HN 0.452 nan 8.300 nan 0.000 0.383 234 M N 0.299 119.885 119.600 -0.023 0.000 2.163 234 M HA 0.511 4.991 4.480 0.001 0.000 0.305 234 M C 1.019 177.205 176.300 -0.189 0.000 1.166 234 M CA 0.510 55.712 55.300 -0.163 0.000 1.132 234 M CB 0.905 33.290 32.600 -0.359 0.000 1.413 234 M HN 0.297 nan 8.290 nan 0.000 0.478 235 T N -3.020 111.388 114.554 -0.242 0.000 2.916 235 T HA 0.529 4.880 4.350 0.001 0.000 0.292 235 T C 0.789 175.343 174.700 -0.244 0.000 1.055 235 T CA -0.375 61.615 62.100 -0.183 0.000 1.009 235 T CB 1.442 70.243 68.868 -0.112 0.000 1.118 235 T HN 0.747 nan 8.240 nan 0.000 0.497 236 T N -1.652 112.817 114.554 -0.142 0.000 3.054 236 T HA 0.196 4.546 4.350 0.001 0.000 0.259 236 T C 0.574 175.229 174.700 -0.076 0.000 1.092 236 T CA 0.109 62.149 62.100 -0.101 0.000 1.121 236 T CB -0.398 68.470 68.868 0.000 0.000 0.912 236 T HN 0.921 nan 8.240 nan 0.000 0.489 237 K N 0.802 121.161 120.400 -0.069 0.000 2.422 237 K HA 0.618 4.939 4.320 0.001 0.000 0.251 237 K C -3.563 172.999 176.600 -0.063 0.000 0.933 237 K CA -2.581 53.675 56.287 -0.053 0.000 0.798 237 K CB 1.635 34.120 32.500 -0.024 0.000 1.238 237 K HN -0.219 nan 8.250 nan 0.000 0.428 238 P HA -0.055 nan 4.420 nan 0.000 0.262 238 P C 0.241 177.518 177.300 -0.037 0.000 1.182 238 P CA -0.134 62.934 63.100 -0.054 0.000 0.761 238 P CB 0.324 31.997 31.700 -0.044 0.000 0.795 239 I N 2.013 122.561 120.570 -0.036 0.000 2.685 239 I HA 0.108 4.278 4.170 0.001 0.000 0.251 239 I C 0.926 177.030 176.117 -0.020 0.000 1.102 239 I CA 0.915 62.200 61.300 -0.024 0.000 1.442 239 I CB -0.742 37.244 38.000 -0.023 0.000 1.194 239 I HN 0.254 nan 8.210 nan 0.000 0.448 240 A N 0.643 123.448 122.820 -0.024 0.000 2.357 240 A HA 0.532 4.853 4.320 0.001 0.000 0.295 240 A C 0.248 177.818 177.584 -0.023 0.000 1.121 240 A CA -0.221 51.801 52.037 -0.024 0.000 0.742 240 A CB 1.492 20.481 19.000 -0.019 0.000 1.181 240 A HN 0.235 nan 8.150 nan 0.000 0.454 241 E N 1.644 121.833 120.200 -0.019 0.000 2.555 241 E HA -0.019 4.332 4.350 0.001 0.000 0.209 241 E C 0.746 177.335 176.600 -0.018 0.000 0.847 241 E CA 0.700 57.087 56.400 -0.020 0.000 1.438 241 E CB 0.300 29.988 29.700 -0.020 0.000 1.420 241 E HN 0.533 nan 8.360 nan 0.000 0.755 242 D N 1.116 121.507 120.400 -0.014 0.000 2.234 242 D HA -0.084 4.557 4.640 0.001 0.000 0.205 242 D C 0.890 177.184 176.300 -0.010 0.000 0.962 242 D CA 0.794 54.787 54.000 -0.012 0.000 0.855 242 D CB 0.290 41.085 40.800 -0.009 0.000 0.951 242 D HN 0.311 nan 8.370 nan 0.000 0.500 243 R N 0.264 120.758 120.500 -0.009 0.000 2.767 243 R HA 0.252 4.592 4.340 0.001 0.000 0.377 243 R C 1.305 177.600 176.300 -0.009 0.000 1.151 243 R CA -0.237 55.860 56.100 -0.005 0.000 1.046 243 R CB -0.254 30.047 30.300 0.001 0.000 1.404 243 R HN 0.103 nan 8.270 nan 0.000 0.580 244 L N 0.225 121.438 121.223 -0.017 0.000 2.068 244 L HA 0.058 4.399 4.340 0.001 0.000 0.204 244 L C 2.654 179.508 176.870 -0.027 0.000 1.076 244 L CA 1.418 56.243 54.840 -0.025 0.000 0.753 244 L CB -0.543 41.496 42.059 -0.033 0.000 0.910 244 L HN 0.422 nan 8.230 nan 0.000 0.439 245 A N 0.995 123.800 122.820 -0.024 0.000 1.859 245 A HA -0.172 4.149 4.320 0.001 0.000 0.217 245 A C -0.003 177.574 177.584 -0.013 0.000 1.198 245 A CA 2.116 54.139 52.037 -0.023 0.000 0.629 245 A CB -2.018 16.969 19.000 -0.021 0.000 0.830 245 A HN 0.281 nan 8.150 nan 0.000 0.446 246 P HA -0.090 nan 4.420 nan 0.000 0.218 246 P C 1.259 178.571 177.300 0.020 0.000 1.149 246 P CA 0.948 64.053 63.100 0.008 0.000 0.817 246 P CB -0.104 31.602 31.700 0.010 0.000 0.785 247 I N -1.116 119.461 120.570 0.012 0.000 2.333 247 I HA -0.140 4.031 4.170 0.001 0.000 0.246 247 I C 2.459 178.574 176.117 -0.004 0.000 1.106 247 I CA 1.105 62.414 61.300 0.016 0.000 1.411 247 I CB -0.322 37.682 38.000 0.007 0.000 1.082 247 I HN -0.191 nan 8.210 nan 0.000 0.420 248 R N 0.500 120.985 120.500 -0.025 0.000 2.096 248 R HA -0.204 4.137 4.340 0.001 0.000 0.235 248 R C 2.191 178.493 176.300 0.002 0.000 1.127 248 R CA 1.377 57.451 56.100 -0.043 0.000 0.968 248 R CB -0.252 30.003 30.300 -0.074 0.000 0.861 248 R HN 0.233 nan 8.270 nan 0.000 0.440 249 E N 0.389 120.597 120.200 0.013 0.000 2.051 249 E HA -0.187 4.164 4.350 0.001 0.000 0.192 249 E C 1.957 178.599 176.600 0.070 0.000 0.991 249 E CA 1.738 58.157 56.400 0.033 0.000 0.799 249 E CB -0.163 29.549 29.700 0.019 0.000 0.748 249 E HN 0.143 nan 8.360 nan 0.000 0.449 250 S N -0.600 115.153 115.700 0.089 0.000 2.368 250 S HA -0.098 4.372 4.470 0.001 0.000 0.225 250 S C 1.794 176.527 174.600 0.222 0.000 1.030 250 S CA 1.177 59.484 58.200 0.179 0.000 0.999 250 S CB -0.289 63.015 63.200 0.173 0.000 0.844 250 S HN 0.365 nan 8.310 nan 0.000 0.459 251 L N 0.647 121.928 121.223 0.096 0.000 2.552 251 L HA 0.167 4.508 4.340 0.001 0.000 0.227 251 L C 0.958 177.884 176.870 0.093 0.000 1.146 251 L CA 0.415 55.277 54.840 0.037 0.000 0.858 251 L CB -0.545 41.398 42.059 -0.194 0.000 0.969 251 L HN 0.400 nan 8.230 nan 0.000 0.451 252 Q N -0.679 119.193 119.800 0.120 0.000 2.457 252 Q HA -0.248 4.092 4.340 0.001 0.000 0.283 252 Q C -0.508 175.626 176.000 0.224 0.000 1.234 252 Q CA 0.564 56.448 55.803 0.134 0.000 0.877 252 Q CB -1.238 27.571 28.738 0.118 0.000 1.250 252 Q HN 0.315 nan 8.270 nan 0.000 0.481 253 F N -1.118 118.803 119.950 -0.047 0.000 3.094 253 F HA 0.483 5.011 4.527 0.001 0.000 0.385 253 F C 0.984 176.751 175.800 -0.055 0.000 1.231 253 F CA -0.571 57.395 58.000 -0.056 0.000 1.207 253 F CB 0.495 39.407 39.000 -0.146 0.000 1.703 253 F HN -0.030 nan 8.300 nan 0.000 0.610 254 G N 2.236 110.956 108.800 -0.133 0.000 2.479 254 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 254 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 254 G C 0.950 175.610 174.900 -0.400 0.000 1.115 254 G CA 1.015 45.989 45.100 -0.209 0.000 0.757 254 G HN 0.578 nan 8.290 nan 0.000 0.560 255 D N 0.559 120.437 120.400 -0.870 0.000 2.349 255 D HA 0.210 4.851 4.640 0.001 0.000 0.214 255 D C 1.469 177.300 176.300 -0.782 0.000 1.063 255 D CA 0.154 53.650 54.000 -0.840 0.000 0.847 255 D CB 0.348 40.650 40.800 -0.831 0.000 0.933 255 D HN 0.269 nan 8.370 nan 0.000 0.513 256 A N 2.639 124.981 122.820 -0.797 0.000 2.563 256 A HA 0.037 4.357 4.320 0.001 0.000 0.256 256 A C -1.326 176.222 177.584 -0.060 0.000 1.056 256 A CA -0.513 51.436 52.037 -0.146 0.000 0.775 256 A CB 0.329 19.249 19.000 -0.134 0.000 0.973 256 A HN -0.013 nan 8.150 nan 0.000 0.516 257 P HA -0.088 nan 4.420 nan 0.000 0.216 257 P C 0.451 177.749 177.300 -0.003 0.000 1.153 257 P CA 0.655 63.762 63.100 0.012 0.000 0.844 257 P CB -0.204 31.523 31.700 0.045 0.000 0.787 258 L N -2.734 118.507 121.223 0.031 0.000 3.660 258 L HA -0.202 4.139 4.340 0.001 0.000 0.440 258 L C -0.208 176.636 176.870 -0.043 0.000 1.262 258 L CA 0.069 54.910 54.840 0.002 0.000 0.837 258 L CB -2.318 39.738 42.059 -0.005 0.000 1.689 258 L HN 0.090 nan 8.230 nan 0.000 0.890 259 L N -0.305 120.876 121.223 -0.070 0.000 2.330 259 L HA 0.630 4.970 4.340 0.001 0.000 0.271 259 L C -1.942 174.821 176.870 -0.178 0.000 1.013 259 L CA -2.062 52.714 54.840 -0.107 0.000 0.816 259 L CB 1.635 43.634 42.059 -0.099 0.000 1.287 259 L HN -0.221 nan 8.230 nan 0.000 0.435 260 P HA 0.054 nan 4.420 nan 0.000 0.268 260 P C -0.515 176.509 177.300 -0.460 0.000 1.204 260 P CA -0.166 62.763 63.100 -0.285 0.000 0.768 260 P CB 0.356 31.927 31.700 -0.216 0.000 0.842 261 L N 5.672 126.467 121.223 -0.713 0.000 2.593 261 L HA -0.029 4.311 4.340 0.001 0.000 0.287 261 L C -1.153 175.044 176.870 -1.122 0.000 1.243 261 L CA -0.885 53.215 54.840 -1.234 0.000 0.890 261 L CB -0.343 40.562 42.059 -1.925 0.000 1.134 261 L HN 0.339 nan 8.230 nan 0.000 0.502 262 P HA 0.026 nan 4.420 nan 0.000 0.237 262 P C -0.939 176.361 177.300 -0.000 0.000 1.701 262 P CA 0.281 63.172 63.100 -0.348 0.000 0.955 262 P CB -0.437 31.163 31.700 -0.168 0.000 1.937 263 F N 2.061 121.908 119.950 -0.173 0.000 2.492 263 F HA 0.612 5.139 4.527 0.001 0.000 0.327 263 F C 1.320 177.092 175.800 -0.046 0.000 1.079 263 F CA -1.481 56.464 58.000 -0.092 0.000 0.967 263 F CB 1.853 40.791 39.000 -0.105 0.000 1.169 263 F HN 0.115 nan 8.300 nan 0.000 0.472 264 R N -0.249 120.365 120.500 0.190 0.000 2.762 264 R HA 0.496 4.837 4.340 0.001 0.000 0.271 264 R C -0.909 175.438 176.300 0.078 0.000 1.038 264 R CA -1.120 55.044 56.100 0.107 0.000 0.906 264 R CB 1.182 31.524 30.300 0.071 0.000 1.259 264 R HN 0.497 nan 8.270 nan 0.000 0.457 265 K N 0.398 120.829 120.400 0.053 0.000 3.129 265 K HA -0.128 4.192 4.320 0.001 0.000 0.273 265 K C -0.399 176.220 176.600 0.032 0.000 1.123 265 K CA 0.975 57.284 56.287 0.037 0.000 0.800 265 K CB -1.509 31.013 32.500 0.036 0.000 1.238 265 K HN 0.458 nan 8.250 nan 0.000 0.492 266 I N 1.845 122.438 120.570 0.038 0.000 2.581 266 I HA -0.039 4.132 4.170 0.001 0.000 0.285 266 I C 0.423 176.552 176.117 0.020 0.000 1.129 266 I CA 0.647 61.964 61.300 0.029 0.000 1.397 266 I CB 0.335 38.363 38.000 0.047 0.000 1.399 266 I HN 0.092 nan 8.210 nan 0.000 0.537 267 E N 5.684 125.891 120.200 0.012 0.000 2.186 267 E HA 0.502 4.853 4.350 0.001 0.000 0.255 267 E C -0.437 176.166 176.600 0.005 0.000 0.881 267 E CA -0.582 55.823 56.400 0.008 0.000 0.752 267 E CB 1.707 31.411 29.700 0.006 0.000 1.176 267 E HN 0.718 nan 8.360 nan 0.000 0.421 268 A N 3.835 126.659 122.820 0.007 0.000 2.483 268 A HA 0.313 4.634 4.320 0.001 0.000 0.238 268 A C 0.085 177.670 177.584 0.001 0.000 1.070 268 A CA 0.118 52.158 52.037 0.004 0.000 0.770 268 A CB 0.410 19.414 19.000 0.007 0.000 1.008 268 A HN 0.598 nan 8.150 nan 0.000 0.497 269 R N 1.550 122.049 120.500 -0.001 0.000 2.828 269 R HA 0.392 4.733 4.340 0.001 0.000 0.264 269 R C -1.950 174.349 176.300 -0.002 0.000 1.022 269 R CA -1.800 54.299 56.100 -0.002 0.000 1.021 269 R CB 0.668 30.965 30.300 -0.005 0.000 1.163 269 R HN 0.413 nan 8.270 nan 0.000 0.494 270 P HA -0.125 nan 4.420 nan 0.000 0.225 270 P C 0.197 177.495 177.300 -0.003 0.000 1.148 270 P CA 0.958 64.057 63.100 -0.002 0.000 0.779 270 P CB 0.226 31.925 31.700 -0.002 0.000 0.780 271 D N -0.493 119.904 120.400 -0.005 0.000 2.157 271 D HA -0.191 4.450 4.640 0.001 0.000 0.191 271 D C 1.880 178.176 176.300 -0.006 0.000 1.004 271 D CA 2.311 56.306 54.000 -0.007 0.000 0.854 271 D CB -0.625 40.169 40.800 -0.009 0.000 0.936 271 D HN 0.253 nan 8.370 nan 0.000 0.446 272 G N -0.394 108.403 108.800 -0.005 0.000 2.217 272 G HA2 -0.280 3.681 3.960 0.001 0.000 0.246 272 G HA3 -0.280 3.681 3.960 0.001 0.000 0.246 272 G C 0.529 175.424 174.900 -0.008 0.000 0.990 272 G CA 0.946 46.044 45.100 -0.005 0.000 0.627 272 G HN 0.682 nan 8.290 nan 0.000 0.522 273 S N -0.212 115.482 115.700 -0.011 0.000 2.686 273 S HA 0.849 5.319 4.470 0.001 0.000 0.270 273 S C 0.165 174.759 174.600 -0.010 0.000 1.194 273 S CA 0.777 58.968 58.200 -0.015 0.000 0.990 273 S CB 2.023 65.212 63.200 -0.019 0.000 1.029 273 S HN 1.964 nan 8.310 nan 0.000 0.560 274 S N -0.376 115.316 115.700 -0.013 0.000 2.556 274 S HA 0.693 5.164 4.470 0.001 0.000 0.271 274 S C -0.446 174.146 174.600 -0.014 0.000 1.135 274 S CA -0.716 57.478 58.200 -0.010 0.000 0.858 274 S CB 0.953 64.149 63.200 -0.006 0.000 1.114 274 S HN 1.126 nan 8.310 nan 0.000 0.468 275 T N 0.531 115.080 114.554 -0.008 0.000 2.912 275 T HA 0.828 5.178 4.350 0.001 0.000 0.280 275 T C -0.567 174.128 174.700 -0.009 0.000 0.989 275 T CA -0.834 61.264 62.100 -0.003 0.000 0.995 275 T CB 1.173 70.041 68.868 -0.001 0.000 1.077 275 T HN 1.161 nan 8.240 nan 0.000 0.531 276 L N 0.908 122.132 121.223 0.002 0.000 2.781 276 L HA 0.410 4.751 4.340 0.001 0.000 0.256 276 L C -2.300 174.601 176.870 0.051 0.000 0.930 276 L CA -0.437 54.390 54.840 -0.022 0.000 0.967 276 L CB 2.157 44.131 42.059 -0.140 0.000 1.551 276 L HN 0.773 nan 8.230 nan 0.000 0.445 277 D N 3.631 124.072 120.400 0.069 0.000 2.344 277 D HA 0.758 5.399 4.640 0.001 0.000 0.239 277 D C -0.217 176.196 176.300 0.189 0.000 1.064 277 D CA 0.141 54.223 54.000 0.136 0.000 0.829 277 D CB 2.136 42.995 40.800 0.098 0.000 1.129 277 D HN 0.724 nan 8.370 nan 0.000 0.506 278 A N 2.172 125.176 122.820 0.307 0.000 2.350 278 A HA 0.573 4.893 4.320 0.001 0.000 0.324 278 A C -0.743 177.064 177.584 0.372 0.000 1.118 278 A CA -0.760 51.499 52.037 0.371 0.000 0.783 278 A CB 1.063 20.273 19.000 0.349 0.000 1.236 278 A HN 0.512 nan 8.150 nan 0.000 0.457 279 L N 2.725 124.148 121.223 0.333 0.000 2.313 279 L HA 0.433 4.773 4.340 0.001 0.000 0.282 279 L C -0.804 176.300 176.870 0.389 0.000 1.092 279 L CA -0.273 54.737 54.840 0.283 0.000 0.831 279 L CB 0.280 42.455 42.059 0.193 0.000 1.159 279 L HN 0.568 nan 8.230 nan 0.000 0.442 280 L N 7.735 129.135 121.223 0.295 0.000 2.395 280 L HA 0.422 4.762 4.340 0.001 0.000 0.269 280 L C -1.895 175.063 176.870 0.146 0.000 1.133 280 L CA -2.063 52.903 54.840 0.210 0.000 0.812 280 L CB 0.040 42.187 42.059 0.145 0.000 1.125 280 L HN 0.529 nan 8.230 nan 0.000 0.452 281 P HA 0.035 nan 4.420 nan 0.000 0.259 281 P C 0.065 177.379 177.300 0.025 0.000 1.211 281 P CA -0.087 63.031 63.100 0.028 0.000 0.810 281 P CB 0.129 31.775 31.700 -0.091 0.000 0.815 282 G N 3.547 112.376 108.800 0.049 0.000 2.195 282 G HA2 -0.016 3.944 3.960 0.001 0.000 0.264 282 G HA3 -0.016 3.944 3.960 0.001 0.000 0.264 282 G C -0.411 174.513 174.900 0.040 0.000 1.148 282 G CA -0.190 44.944 45.100 0.056 0.000 1.023 282 G HN 0.338 nan 8.290 nan 0.000 0.429 283 D N 2.013 122.442 120.400 0.048 0.000 2.460 283 D HA 0.452 5.093 4.640 0.001 0.000 0.232 283 D C 0.821 177.167 176.300 0.077 0.000 1.079 283 D CA 0.218 54.249 54.000 0.053 0.000 0.864 283 D CB 1.238 42.063 40.800 0.042 0.000 1.048 283 D HN 0.456 nan 8.370 nan 0.000 0.523 284 S N 1.322 117.068 115.700 0.076 0.000 3.118 284 S HA -0.202 4.268 4.470 0.001 0.000 0.631 284 S C 0.094 174.763 174.600 0.115 0.000 2.944 284 S CA 1.282 59.530 58.200 0.080 0.000 3.398 284 S CB -0.948 62.287 63.200 0.058 0.000 0.312 284 S HN 0.676 nan 8.310 nan 0.000 1.625 285 T N -0.120 114.498 114.554 0.107 0.000 2.856 285 T HA 0.843 5.193 4.350 0.001 0.000 0.283 285 T C -0.504 174.266 174.700 0.115 0.000 1.008 285 T CA 0.263 62.449 62.100 0.144 0.000 0.997 285 T CB 1.653 70.595 68.868 0.125 0.000 0.992 285 T HN 1.644 nan 8.240 nan 0.000 0.454 286 A N 1.807 124.727 122.820 0.166 0.000 2.485 286 A HA 0.970 5.290 4.320 0.001 0.000 0.292 286 A C -0.210 177.337 177.584 -0.062 0.000 1.147 286 A CA -0.868 51.167 52.037 -0.004 0.000 0.750 286 A CB 1.263 20.189 19.000 -0.122 0.000 1.331 286 A HN 1.547 nan 8.150 nan 0.000 0.419 287 A N 0.153 122.808 122.820 -0.276 0.000 2.301 287 A HA 0.791 5.112 4.320 0.001 0.000 0.312 287 A C -1.089 176.207 177.584 -0.480 0.000 1.182 287 A CA -0.138 51.772 52.037 -0.212 0.000 0.826 287 A CB -0.066 18.857 19.000 -0.129 0.000 1.134 287 A HN 0.702 nan 8.150 nan 0.000 0.501 288 F N 0.458 120.380 119.950 -0.048 0.000 2.599 288 F HA 0.532 5.059 4.527 0.001 0.000 0.311 288 F C -0.347 175.407 175.800 -0.075 0.000 1.076 288 F CA -0.713 57.249 58.000 -0.062 0.000 0.937 288 F CB 2.217 41.165 39.000 -0.086 0.000 1.282 288 F HN 0.483 nan 8.300 nan 0.000 0.460 289 L N 3.236 124.548 121.223 0.149 0.000 2.264 289 L HA 0.534 4.875 4.340 0.001 0.000 0.289 289 L C -0.278 176.617 176.870 0.040 0.000 1.044 289 L CA -0.260 54.616 54.840 0.061 0.000 0.807 289 L CB 0.807 42.879 42.059 0.023 0.000 1.192 289 L HN 0.640 nan 8.230 nan 0.000 0.425 290 R N 5.208 125.698 120.500 -0.018 0.000 2.255 290 R HA 0.667 5.008 4.340 0.001 0.000 0.326 290 R C -1.191 175.076 176.300 -0.055 0.000 0.986 290 R CA -0.610 55.453 56.100 -0.062 0.000 0.847 290 R CB 1.160 31.399 30.300 -0.101 0.000 1.111 290 R HN 0.628 nan 8.270 nan 0.000 0.452 291 V N 1.153 121.022 119.914 -0.076 0.000 2.881 291 V HA 0.655 4.776 4.120 0.001 0.000 0.316 291 V C -0.642 175.389 176.094 -0.106 0.000 1.070 291 V CA -0.758 61.497 62.300 -0.075 0.000 0.976 291 V CB 1.741 33.523 31.823 -0.068 0.000 1.038 291 V HN 0.974 nan 8.190 nan 0.000 0.446 292 E N 1.220 121.372 120.200 -0.081 0.000 2.336 292 E HA 0.782 5.132 4.350 0.001 0.000 0.267 292 E C -1.019 175.540 176.600 -0.067 0.000 0.906 292 E CA -0.796 55.551 56.400 -0.089 0.000 0.781 292 E CB 2.505 32.173 29.700 -0.054 0.000 1.261 292 E HN 0.802 nan 8.360 nan 0.000 0.436 293 T N 1.223 115.738 114.554 -0.065 0.000 2.942 293 T HA 0.303 4.653 4.350 0.001 0.000 0.327 293 T C -0.995 173.700 174.700 -0.009 0.000 1.360 293 T CA -0.833 61.246 62.100 -0.034 0.000 1.055 293 T CB 1.129 69.974 68.868 -0.039 0.000 1.261 293 T HN 0.458 nan 8.240 nan 0.000 0.485 294 M N 3.177 122.787 119.600 0.016 0.000 2.238 294 M HA 0.290 4.771 4.480 0.001 0.000 0.347 294 M C 0.027 176.365 176.300 0.063 0.000 1.173 294 M CA -0.239 55.090 55.300 0.048 0.000 1.147 294 M CB 0.636 33.262 32.600 0.044 0.000 1.547 294 M HN 0.370 nan 8.290 nan 0.000 0.455 295 V N 6.112 126.094 119.914 0.112 0.000 2.408 295 V HA 0.217 4.338 4.120 0.001 0.000 0.267 295 V C -1.961 174.186 176.094 0.088 0.000 1.047 295 V CA -1.449 60.930 62.300 0.131 0.000 0.937 295 V CB 0.713 32.680 31.823 0.240 0.000 0.999 295 V HN 0.669 nan 8.190 nan 0.000 0.472 296 P HA 0.165 nan 4.420 nan 0.000 0.271 296 P C 0.507 177.820 177.300 0.022 0.000 1.218 296 P CA 0.409 63.531 63.100 0.038 0.000 0.780 296 P CB 0.846 32.566 31.700 0.033 0.000 0.901 297 S N -0.539 115.160 115.700 -0.001 0.000 3.361 297 S HA -0.143 4.327 4.470 0.001 0.000 0.288 297 S C 0.163 174.718 174.600 -0.076 0.000 1.269 297 S CA 1.174 59.358 58.200 -0.027 0.000 0.976 297 S CB -2.934 60.256 63.200 -0.017 0.000 1.162 297 S HN 0.975 nan 8.310 nan 0.000 0.643 298 T N -0.921 113.581 114.554 -0.086 0.000 2.838 298 T HA 0.644 4.995 4.350 0.001 0.000 0.292 298 T C 0.132 174.759 174.700 -0.123 0.000 1.113 298 T CA -0.516 61.456 62.100 -0.214 0.000 1.008 298 T CB 1.131 69.799 68.868 -0.333 0.000 1.259 298 T HN 0.581 nan 8.240 nan 0.000 0.520 299 N N -0.625 117.970 118.700 -0.175 0.000 2.320 299 N HA 0.137 4.877 4.740 0.001 0.000 0.237 299 N C -0.960 174.666 175.510 0.194 0.000 1.129 299 N CA -0.715 52.340 53.050 0.008 0.000 0.854 299 N CB 0.318 38.818 38.487 0.021 0.000 1.083 299 N HN 0.399 nan 8.380 nan 0.000 0.504 300 W N 1.321 122.635 121.300 0.024 0.000 2.509 300 W HA 0.509 5.169 4.660 0.001 0.000 0.351 300 W C 0.463 176.984 176.519 0.003 0.000 1.107 300 W CA -1.004 56.347 57.345 0.009 0.000 1.264 300 W CB 0.934 30.395 29.460 0.003 0.000 1.312 300 W HN -0.110 nan 8.180 nan 0.000 0.608 301 R N 2.964 123.585 120.500 0.202 0.000 2.451 301 R HA 0.410 4.750 4.340 0.001 0.000 0.307 301 R C -1.454 174.843 176.300 -0.005 0.000 0.965 301 R CA -0.873 55.274 56.100 0.078 0.000 0.865 301 R CB 1.486 31.820 30.300 0.057 0.000 1.174 301 R HN 0.675 nan 8.270 nan 0.000 0.455 302 L N 4.047 125.241 121.223 -0.049 0.000 2.289 302 L HA 0.408 4.749 4.340 0.001 0.000 0.285 302 L C -0.463 176.236 176.870 -0.284 0.000 1.049 302 L CA -0.151 54.578 54.840 -0.184 0.000 0.804 302 L CB 0.988 42.934 42.059 -0.188 0.000 1.195 302 L HN 0.588 nan 8.230 nan 0.000 0.428 303 E N 4.627 124.519 120.200 -0.513 0.000 2.227 303 E HA 0.403 4.754 4.350 0.001 0.000 0.268 303 E C -1.406 174.760 176.600 -0.723 0.000 0.907 303 E CA -0.770 55.282 56.400 -0.580 0.000 0.786 303 E CB 2.362 31.721 29.700 -0.570 0.000 1.191 303 E HN 0.498 nan 8.360 nan 0.000 0.411 304 Q N 2.619 122.160 119.800 -0.432 0.000 2.331 304 Q HA 0.395 4.736 4.340 0.001 0.000 0.272 304 Q C -1.745 174.144 176.000 -0.185 0.000 1.062 304 Q CA -0.635 54.968 55.803 -0.333 0.000 0.806 304 Q CB 1.406 29.968 28.738 -0.294 0.000 1.312 304 Q HN 0.517 nan 8.270 nan 0.000 0.431 305 L N 2.065 123.209 121.223 -0.131 0.000 2.307 305 L HA 0.557 4.897 4.340 0.001 0.000 0.284 305 L C -0.468 176.478 176.870 0.126 0.000 1.023 305 L CA -0.643 54.158 54.840 -0.065 0.000 0.810 305 L CB 1.979 43.794 42.059 -0.407 0.000 1.231 305 L HN 0.520 nan 8.230 nan 0.000 0.423 306 S N 3.545 119.382 115.700 0.229 0.000 2.449 306 S HA 0.459 4.930 4.470 0.001 0.000 0.310 306 S C -2.479 172.257 174.600 0.228 0.000 1.096 306 S CA -1.278 57.041 58.200 0.198 0.000 1.095 306 S CB 1.554 64.792 63.200 0.063 0.000 1.007 306 S HN 0.352 nan 8.310 nan 0.000 0.474 307 P HA 0.172 nan 4.420 nan 0.000 0.267 307 P C -0.621 176.538 177.300 -0.235 0.000 1.205 307 P CA -0.181 62.689 63.100 -0.384 0.000 0.765 307 P CB 0.365 31.883 31.700 -0.304 0.000 0.828 308 L N 0.000 121.053 121.223 -0.284 0.000 2.949 308 L HA 0.000 4.341 4.340 0.001 0.000 0.249 308 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 308 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502