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 2h8r_1_B DATA FIRST_RESID 90 DATA SEQUENCE SILKELQALN TEEAAEQRAE VDRMLSEDPW RAAKMIKGYM QQHNIPQREV DATA SEQUENCE VDVTGLNQSH LSQHLNKGTP MKTQKRAALY TWYVRKQREI LRQFNQXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XMRRNRFKWG DATA SEQUENCE PASQQILYQA YDRQKNPSKE EREALVEECN RAECLQRGVS PSKAHGLGSN DATA SEQUENCE LVTEVRVYNW FANRRKEEAF R 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 90 S HA 0.000 nan 4.470 nan 0.000 0.327 90 S C 0.000 174.601 174.600 0.002 0.000 1.055 90 S CA 0.000 58.201 58.200 0.002 0.000 1.107 90 S CB 0.000 63.201 63.200 0.002 0.000 0.593 91 I N 2.619 123.190 120.570 0.002 0.000 2.358 91 I HA -0.251 3.927 4.170 0.013 0.000 0.257 91 I C 2.238 178.356 176.117 0.001 0.000 1.123 91 I CA 1.271 62.572 61.300 0.002 0.000 1.393 91 I CB -0.245 37.756 38.000 0.002 0.000 1.073 91 I HN 0.328 nan 8.210 nan 0.000 0.437 92 L N 0.755 121.979 121.223 0.001 0.000 2.093 92 L HA -0.174 4.174 4.340 0.013 0.000 0.208 92 L C 2.376 179.246 176.870 0.000 0.000 1.085 92 L CA 1.857 56.697 54.840 0.000 0.000 0.755 92 L CB -0.633 41.426 42.059 0.000 0.000 0.904 92 L HN 0.085 nan 8.230 nan 0.000 0.435 93 K N -0.268 120.132 120.400 0.000 0.000 2.103 93 K HA -0.183 4.145 4.320 0.013 0.000 0.204 93 K C 1.873 178.474 176.600 0.000 0.000 1.052 93 K CA 1.157 57.444 56.287 0.000 0.000 0.945 93 K CB -0.282 32.219 32.500 0.001 0.000 0.722 93 K HN 0.534 nan 8.250 nan 0.000 0.443 94 E N 1.585 121.786 120.200 0.001 0.000 2.095 94 E HA -0.255 4.103 4.350 0.013 0.000 0.212 94 E C 1.985 178.586 176.600 0.001 0.000 1.044 94 E CA 1.736 58.137 56.400 0.002 0.000 0.857 94 E CB -0.149 29.552 29.700 0.003 0.000 0.764 94 E HN 0.238 nan 8.360 nan 0.000 0.462 95 L N -0.124 121.099 121.223 0.001 0.000 2.072 95 L HA -0.104 4.244 4.340 0.013 0.000 0.205 95 L C 2.738 179.607 176.870 -0.001 0.000 1.079 95 L CA 0.936 55.776 54.840 -0.000 0.000 0.752 95 L CB -0.515 41.544 42.059 -0.000 0.000 0.906 95 L HN 0.190 nan 8.230 nan 0.000 0.436 96 Q N -0.041 119.758 119.800 -0.002 0.000 2.585 96 Q HA -0.160 4.188 4.340 0.013 0.000 0.219 96 Q C 1.844 177.841 176.000 -0.004 0.000 0.984 96 Q CA 0.975 56.776 55.803 -0.003 0.000 0.915 96 Q CB 0.030 28.767 28.738 -0.002 0.000 0.967 96 Q HN 0.580 nan 8.270 nan 0.000 0.530 97 A N -0.855 121.963 122.820 -0.004 0.000 1.984 97 A HA 0.040 4.367 4.320 0.013 0.000 0.203 97 A C 1.470 179.050 177.584 -0.006 0.000 1.292 97 A CA -0.004 52.030 52.037 -0.005 0.000 0.782 97 A CB 0.087 19.085 19.000 -0.004 0.000 0.924 97 A HN 0.270 nan 8.150 nan 0.000 0.475 98 L N 0.919 122.140 121.223 -0.004 0.000 2.551 98 L HA 0.030 4.377 4.340 0.013 0.000 0.228 98 L C 1.234 178.100 176.870 -0.005 0.000 1.153 98 L CA 1.134 55.972 54.840 -0.004 0.000 0.851 98 L CB -0.569 41.489 42.059 -0.001 0.000 0.959 98 L HN 0.319 nan 8.230 nan 0.000 0.451 99 N N -1.860 116.836 118.700 -0.006 0.000 2.368 99 N HA 0.023 4.770 4.740 0.013 0.000 0.178 99 N C 0.781 176.286 175.510 -0.009 0.000 1.076 99 N CA 0.673 53.719 53.050 -0.006 0.000 0.889 99 N CB -0.161 38.323 38.487 -0.005 0.000 1.040 99 N HN 0.331 nan 8.380 nan 0.000 0.463 100 T N -0.650 113.897 114.554 -0.011 0.000 2.623 100 T HA -0.070 4.288 4.350 0.013 0.000 0.359 100 T C 1.147 175.838 174.700 -0.016 0.000 1.077 100 T CA 0.280 62.372 62.100 -0.014 0.000 1.075 100 T CB 0.681 69.539 68.868 -0.016 0.000 0.999 100 T HN 0.149 nan 8.240 nan 0.000 0.548 101 E N 0.086 120.276 120.200 -0.017 0.000 2.216 101 E HA -0.084 4.273 4.350 0.013 0.000 0.192 101 E C 2.318 178.903 176.600 -0.025 0.000 0.988 101 E CA 0.617 57.006 56.400 -0.019 0.000 0.834 101 E CB 0.076 29.766 29.700 -0.017 0.000 0.772 101 E HN 0.671 nan 8.360 nan 0.000 0.479 102 E N 0.980 121.162 120.200 -0.030 0.000 2.001 102 E HA -0.218 4.140 4.350 0.013 0.000 0.195 102 E C 2.247 178.823 176.600 -0.039 0.000 1.002 102 E CA 0.865 57.241 56.400 -0.041 0.000 0.819 102 E CB -0.290 29.383 29.700 -0.045 0.000 0.769 102 E HN 0.168 nan 8.360 nan 0.000 0.454 103 A N 1.946 124.747 122.820 -0.032 0.000 1.916 103 A HA -0.360 3.968 4.320 0.013 0.000 0.224 103 A C 2.417 179.988 177.584 -0.023 0.000 1.366 103 A CA 3.295 55.316 52.037 -0.026 0.000 0.692 103 A CB -1.204 17.785 19.000 -0.017 0.000 0.841 103 A HN 0.389 nan 8.150 nan 0.000 0.480 104 A N -1.584 121.224 122.820 -0.020 0.000 1.825 104 A HA -0.144 4.183 4.320 0.013 0.000 0.214 104 A C 1.851 179.423 177.584 -0.021 0.000 1.206 104 A CA 1.996 54.023 52.037 -0.016 0.000 0.609 104 A CB -0.954 18.038 19.000 -0.014 0.000 0.851 104 A HN 0.663 nan 8.150 nan 0.000 0.445 105 E N -0.694 119.490 120.200 -0.027 0.000 2.240 105 E HA -0.399 3.959 4.350 0.013 0.000 0.236 105 E C 2.206 178.782 176.600 -0.040 0.000 1.085 105 E CA 2.633 59.012 56.400 -0.035 0.000 0.979 105 E CB -0.278 29.396 29.700 -0.043 0.000 0.845 105 E HN 0.780 nan 8.360 nan 0.000 0.483 106 Q N -0.458 119.315 119.800 -0.045 0.000 1.967 106 Q HA -0.128 4.220 4.340 0.013 0.000 0.202 106 Q C 2.319 178.307 176.000 -0.019 0.000 0.985 106 Q CA 1.358 57.134 55.803 -0.044 0.000 0.839 106 Q CB -0.256 28.450 28.738 -0.053 0.000 0.906 106 Q HN 0.198 nan 8.270 nan 0.000 0.423 107 R N -0.086 120.408 120.500 -0.010 0.000 2.350 107 R HA -0.182 4.165 4.340 0.013 0.000 0.246 107 R C 1.550 177.855 176.300 0.009 0.000 1.182 107 R CA 1.028 57.131 56.100 0.006 0.000 1.030 107 R CB -0.130 30.174 30.300 0.005 0.000 0.861 107 R HN 0.276 nan 8.270 nan 0.000 0.483 108 A N -0.630 122.188 122.820 -0.003 0.000 2.211 108 A HA 0.007 4.335 4.320 0.013 0.000 0.208 108 A C 1.728 179.305 177.584 -0.010 0.000 1.250 108 A CA 0.051 52.086 52.037 -0.004 0.000 0.935 108 A CB 0.252 19.247 19.000 -0.008 0.000 0.982 108 A HN 0.243 nan 8.150 nan 0.000 0.490 109 E N 0.714 120.902 120.200 -0.019 0.000 2.072 109 E HA -0.132 4.225 4.350 0.013 0.000 0.191 109 E C 1.624 178.213 176.600 -0.018 0.000 0.985 109 E CA 1.954 58.337 56.400 -0.028 0.000 0.801 109 E CB -0.235 29.438 29.700 -0.045 0.000 0.750 109 E HN 0.506 nan 8.360 nan 0.000 0.452 110 V N -1.461 118.461 119.914 0.013 0.000 3.510 110 V HA -0.027 4.101 4.120 0.013 0.000 0.270 110 V C 1.572 177.695 176.094 0.049 0.000 1.201 110 V CA 1.683 64.019 62.300 0.060 0.000 1.166 110 V CB -0.141 31.774 31.823 0.154 0.000 0.825 110 V HN 0.176 nan 8.190 nan 0.000 0.484 111 D N 1.641 122.052 120.400 0.019 0.000 2.271 111 D HA -0.076 4.571 4.640 0.013 0.000 0.206 111 D C 2.377 178.675 176.300 -0.003 0.000 0.967 111 D CA 1.258 55.271 54.000 0.023 0.000 0.867 111 D CB 0.362 41.175 40.800 0.022 0.000 0.960 111 D HN 0.720 nan 8.370 nan 0.000 0.509 112 R N 0.144 120.625 120.500 -0.032 0.000 2.100 112 R HA 0.071 4.419 4.340 0.013 0.000 0.220 112 R C 2.363 178.604 176.300 -0.099 0.000 1.091 112 R CA 0.349 56.422 56.100 -0.045 0.000 0.986 112 R CB -0.610 29.665 30.300 -0.041 0.000 0.888 112 R HN 0.043 nan 8.270 nan 0.000 0.444 113 M N 1.106 120.598 119.600 -0.181 0.000 2.195 113 M HA -0.207 4.281 4.480 0.013 0.000 0.254 113 M C 1.920 178.007 176.300 -0.355 0.000 1.083 113 M CA 1.769 56.821 55.300 -0.413 0.000 1.069 113 M CB -0.524 31.652 32.600 -0.705 0.000 1.364 113 M HN 0.212 nan 8.290 nan 0.000 0.403 114 L N -0.796 120.348 121.223 -0.130 0.000 2.418 114 L HA -0.061 4.286 4.340 0.013 0.000 0.218 114 L C 2.490 179.382 176.870 0.037 0.000 1.125 114 L CA 0.747 55.610 54.840 0.038 0.000 0.835 114 L CB -0.216 41.916 42.059 0.121 0.000 0.953 114 L HN 0.296 nan 8.230 nan 0.000 0.454 115 S N -2.292 113.407 115.700 -0.002 0.000 2.456 115 S HA 0.087 4.564 4.470 0.013 0.000 0.224 115 S C 0.815 175.425 174.600 0.015 0.000 1.035 115 S CA -0.302 57.908 58.200 0.016 0.000 0.940 115 S CB -0.118 63.087 63.200 0.008 0.000 0.799 115 S HN 0.294 nan 8.310 nan 0.000 0.508 116 E N 1.914 122.109 120.200 -0.008 0.000 2.425 116 E HA 0.072 4.430 4.350 0.013 0.000 0.258 116 E C -0.721 175.898 176.600 0.031 0.000 1.151 116 E CA -0.275 56.124 56.400 -0.002 0.000 0.958 116 E CB 0.214 29.891 29.700 -0.039 0.000 0.968 116 E HN 0.156 nan 8.360 nan 0.000 0.451 117 D N 2.047 122.480 120.400 0.054 0.000 2.536 117 D HA -0.060 4.588 4.640 0.013 0.000 0.260 117 D C -1.765 174.622 176.300 0.144 0.000 1.270 117 D CA -1.076 52.986 54.000 0.103 0.000 0.934 117 D CB 0.569 41.438 40.800 0.115 0.000 1.129 117 D HN 0.099 nan 8.370 nan 0.000 0.533 118 P HA -0.183 nan 4.420 nan 0.000 0.220 118 P C 0.938 178.404 177.300 0.276 0.000 1.155 118 P CA 1.237 64.516 63.100 0.297 0.000 0.880 118 P CB -0.009 31.882 31.700 0.318 0.000 0.790 119 W N -0.328 120.994 121.300 0.037 0.000 2.576 119 W HA 0.123 4.790 4.660 0.012 0.000 0.275 119 W C 2.638 179.145 176.519 -0.021 0.000 1.241 119 W CA 0.591 57.920 57.345 -0.026 0.000 1.328 119 W CB -0.349 29.093 29.460 -0.030 0.000 1.092 119 W HN -0.246 nan 8.180 nan 0.000 0.586 120 R N 0.623 121.211 120.500 0.146 0.000 2.081 120 R HA -0.150 4.197 4.340 0.013 0.000 0.235 120 R C 2.108 178.327 176.300 -0.135 0.000 1.131 120 R CA 1.892 57.984 56.100 -0.012 0.000 0.960 120 R CB -0.710 29.618 30.300 0.048 0.000 0.856 120 R HN 0.096 nan 8.270 nan 0.000 0.436 121 A N 1.253 124.028 122.820 -0.074 0.000 1.892 121 A HA -0.193 4.135 4.320 0.013 0.000 0.218 121 A C 2.484 179.988 177.584 -0.133 0.000 1.188 121 A CA 2.037 54.021 52.037 -0.088 0.000 0.631 121 A CB -1.098 17.881 19.000 -0.034 0.000 0.822 121 A HN 0.594 nan 8.150 nan 0.000 0.447 122 A N -0.270 122.440 122.820 -0.184 0.000 1.903 122 A HA -0.273 4.055 4.320 0.013 0.000 0.219 122 A C 2.141 179.474 177.584 -0.417 0.000 1.191 122 A CA 2.163 54.000 52.037 -0.333 0.000 0.638 122 A CB -0.523 18.127 19.000 -0.584 0.000 0.823 122 A HN 0.503 nan 8.150 nan 0.000 0.451 123 K N -1.594 118.451 120.400 -0.593 0.000 1.971 123 K HA -0.241 4.087 4.320 0.013 0.000 0.221 123 K C 1.982 178.435 176.600 -0.245 0.000 1.050 123 K CA 1.730 57.737 56.287 -0.468 0.000 0.967 123 K CB -0.742 31.454 32.500 -0.506 0.000 0.733 123 K HN 0.460 nan 8.250 nan 0.000 0.445 124 M N 1.166 120.652 119.600 -0.190 0.000 2.422 124 M HA -0.284 4.204 4.480 0.013 0.000 0.252 124 M C 1.958 178.193 176.300 -0.108 0.000 1.058 124 M CA 1.801 57.034 55.300 -0.112 0.000 1.060 124 M CB -0.533 32.003 32.600 -0.106 0.000 1.305 124 M HN 0.253 nan 8.290 nan 0.000 0.435 125 I N -1.348 119.078 120.570 -0.239 0.000 2.233 125 I HA -0.271 3.907 4.170 0.013 0.000 0.243 125 I C 2.372 178.472 176.117 -0.028 0.000 1.093 125 I CA 1.620 62.746 61.300 -0.289 0.000 1.380 125 I CB -0.646 37.139 38.000 -0.357 0.000 1.067 125 I HN 0.396 nan 8.210 nan 0.000 0.413 126 K N 1.489 121.841 120.400 -0.079 0.000 2.152 126 K HA -0.146 4.181 4.320 0.013 0.000 0.206 126 K C 2.063 178.665 176.600 0.003 0.000 1.048 126 K CA 1.502 57.768 56.287 -0.035 0.000 0.933 126 K CB -0.382 32.058 32.500 -0.100 0.000 0.721 126 K HN 0.342 nan 8.250 nan 0.000 0.447 127 G N 0.587 109.372 108.800 -0.024 0.000 2.553 127 G HA2 -0.354 3.613 3.960 0.013 0.000 0.218 127 G HA3 -0.354 3.613 3.960 0.013 0.000 0.218 127 G C 1.333 176.246 174.900 0.021 0.000 1.195 127 G CA 1.289 46.381 45.100 -0.013 0.000 0.779 127 G HN 0.454 nan 8.290 nan 0.000 0.577 128 Y N 0.848 121.159 120.300 0.017 0.000 2.053 128 Y HA -0.181 4.378 4.550 0.015 0.000 0.277 128 Y C 3.164 179.167 175.900 0.173 0.000 1.159 128 Y CA 2.358 60.539 58.100 0.135 0.000 1.125 128 Y CB -0.256 38.323 38.460 0.197 0.000 0.969 128 Y HN 0.157 nan 8.280 nan 0.000 0.492 129 M N -0.339 119.541 119.600 0.465 0.000 2.144 129 M HA -0.330 4.158 4.480 0.013 0.000 0.260 129 M C 2.309 178.718 176.300 0.181 0.000 1.067 129 M CA 2.338 57.871 55.300 0.388 0.000 1.095 129 M CB -0.377 32.370 32.600 0.245 0.000 1.365 129 M HN 0.452 nan 8.290 nan 0.000 0.406 130 Q N 0.142 119.987 119.800 0.076 0.000 2.212 130 Q HA -0.173 4.174 4.340 0.013 0.000 0.199 130 Q C 1.936 177.896 176.000 -0.065 0.000 0.950 130 Q CA 1.018 56.827 55.803 0.010 0.000 0.863 130 Q CB -0.022 28.713 28.738 -0.006 0.000 0.944 130 Q HN 0.541 nan 8.270 nan 0.000 0.465 131 Q N -0.195 119.509 119.800 -0.160 0.000 2.029 131 Q HA -0.243 4.105 4.340 0.013 0.000 0.209 131 Q C 1.309 177.099 176.000 -0.349 0.000 0.999 131 Q CA 1.932 57.539 55.803 -0.326 0.000 0.857 131 Q CB -0.152 28.239 28.738 -0.579 0.000 0.926 131 Q HN 0.596 nan 8.270 nan 0.000 0.415 132 H N -0.248 118.715 119.070 -0.178 0.000 2.539 132 H HA 0.124 4.689 4.556 0.015 0.000 0.267 132 H C -0.193 175.127 175.328 -0.013 0.000 0.982 132 H CA 0.398 56.392 56.048 -0.090 0.000 1.146 132 H CB -0.031 29.691 29.762 -0.068 0.000 1.382 132 H HN 0.374 nan 8.280 nan 0.000 0.577 133 N N 0.901 119.659 118.700 0.095 0.000 2.501 133 N HA -0.159 4.588 4.740 0.013 0.000 0.291 133 N C -1.568 173.998 175.510 0.093 0.000 1.304 133 N CA 0.238 53.320 53.050 0.053 0.000 0.686 133 N CB -0.534 37.940 38.487 -0.022 0.000 0.924 133 N HN 0.177 nan 8.380 nan 0.000 0.533 134 I N 2.750 123.398 120.570 0.130 0.000 2.499 134 I HA 0.375 4.552 4.170 0.013 0.000 0.288 134 I C -1.979 174.194 176.117 0.092 0.000 1.048 134 I CA -2.274 59.116 61.300 0.150 0.000 1.062 134 I CB 1.635 39.806 38.000 0.284 0.000 1.238 134 I HN 0.155 nan 8.210 nan 0.000 0.426 135 P HA 0.056 nan 4.420 nan 0.000 0.265 135 P C 0.765 178.052 177.300 -0.021 0.000 1.193 135 P CA 0.076 63.185 63.100 0.016 0.000 0.765 135 P CB 0.640 32.350 31.700 0.016 0.000 0.823 136 Q N 3.109 122.887 119.800 -0.038 0.000 2.297 136 Q HA -0.250 4.097 4.340 0.013 0.000 0.208 136 Q C 1.896 177.825 176.000 -0.118 0.000 0.981 136 Q CA 1.316 57.066 55.803 -0.088 0.000 0.876 136 Q CB 0.012 28.711 28.738 -0.065 0.000 0.921 136 Q HN 0.335 nan 8.270 nan 0.000 0.446 137 R N 0.260 120.719 120.500 -0.069 0.000 2.075 137 R HA -0.073 4.275 4.340 0.013 0.000 0.226 137 R C 1.687 177.940 176.300 -0.078 0.000 1.114 137 R CA 0.915 56.977 56.100 -0.064 0.000 0.972 137 R CB -0.057 30.225 30.300 -0.029 0.000 0.869 137 R HN 0.290 nan 8.270 nan 0.000 0.437 138 E N 0.299 120.470 120.200 -0.050 0.000 2.483 138 E HA -0.164 4.194 4.350 0.013 0.000 0.205 138 E C 0.953 177.457 176.600 -0.159 0.000 1.075 138 E CA 0.914 57.298 56.400 -0.027 0.000 0.889 138 E CB 0.275 30.014 29.700 0.066 0.000 0.816 138 E HN 0.200 nan 8.360 nan 0.000 0.567 139 V N -1.166 118.561 119.914 -0.312 0.000 3.359 139 V HA -0.095 4.032 4.120 0.013 0.000 0.245 139 V C 1.997 177.857 176.094 -0.389 0.000 1.247 139 V CA 0.826 62.745 62.300 -0.635 0.000 1.145 139 V CB 0.857 32.142 31.823 -0.897 0.000 0.906 139 V HN 0.192 nan 8.190 nan 0.000 0.464 140 V N -1.149 118.621 119.914 -0.240 0.000 2.307 140 V HA -0.171 3.956 4.120 0.013 0.000 0.245 140 V C 2.054 178.075 176.094 -0.122 0.000 1.045 140 V CA 2.227 64.429 62.300 -0.163 0.000 1.024 140 V CB -0.922 30.837 31.823 -0.107 0.000 0.651 140 V HN 0.420 nan 8.190 nan 0.000 0.449 141 D N 1.069 121.411 120.400 -0.096 0.000 2.103 141 D HA -0.160 4.488 4.640 0.013 0.000 0.190 141 D C 2.152 178.425 176.300 -0.044 0.000 0.997 141 D CA 2.081 56.049 54.000 -0.053 0.000 0.833 141 D CB -0.520 40.264 40.800 -0.028 0.000 0.961 141 D HN 0.347 nan 8.370 nan 0.000 0.447 142 V N 0.301 120.187 119.914 -0.047 0.000 2.626 142 V HA -0.182 3.945 4.120 0.013 0.000 0.252 142 V C 2.387 178.475 176.094 -0.011 0.000 1.067 142 V CA 2.075 64.385 62.300 0.016 0.000 1.081 142 V CB -0.780 31.124 31.823 0.135 0.000 0.686 142 V HN 0.422 nan 8.190 nan 0.000 0.468 143 T N -3.394 111.107 114.554 -0.087 0.000 3.033 143 T HA 0.291 4.649 4.350 0.013 0.000 0.248 143 T C 1.658 176.323 174.700 -0.058 0.000 1.040 143 T CA 0.907 62.966 62.100 -0.068 0.000 1.133 143 T CB 0.467 69.245 68.868 -0.150 0.000 0.895 143 T HN 0.946 nan 8.240 nan 0.000 0.465 144 G N 1.535 110.293 108.800 -0.070 0.000 2.136 144 G HA2 -0.183 3.785 3.960 0.013 0.000 0.242 144 G HA3 -0.183 3.785 3.960 0.013 0.000 0.242 144 G C -0.091 174.780 174.900 -0.049 0.000 0.989 144 G CA 0.154 45.226 45.100 -0.047 0.000 0.682 144 G HN 0.627 nan 8.290 nan 0.000 0.522 145 L N 0.366 121.543 121.223 -0.077 0.000 2.399 145 L HA 0.334 4.682 4.340 0.013 0.000 0.266 145 L C 1.110 177.951 176.870 -0.048 0.000 1.114 145 L CA -0.789 54.006 54.840 -0.074 0.000 0.804 145 L CB 0.931 42.904 42.059 -0.144 0.000 1.146 145 L HN 0.364 nan 8.230 nan 0.000 0.451 146 N N 1.579 120.283 118.700 0.007 0.000 2.520 146 N HA -0.046 4.702 4.740 0.013 0.000 0.273 146 N C 0.519 176.038 175.510 0.015 0.000 1.155 146 N CA -0.358 52.707 53.050 0.025 0.000 0.967 146 N CB 1.211 39.739 38.487 0.068 0.000 1.092 146 N HN 0.655 nan 8.380 nan 0.000 0.457 147 Q N 2.518 122.315 119.800 -0.004 0.000 2.230 147 Q HA -0.126 4.222 4.340 0.013 0.000 0.202 147 Q C 1.428 177.433 176.000 0.008 0.000 0.963 147 Q CA 1.319 57.111 55.803 -0.019 0.000 0.866 147 Q CB -0.167 28.558 28.738 -0.023 0.000 0.931 147 Q HN 0.750 nan 8.270 nan 0.000 0.452 148 S N -0.471 115.248 115.700 0.031 0.000 2.406 148 S HA -0.149 4.328 4.470 0.013 0.000 0.228 148 S C 1.858 176.520 174.600 0.103 0.000 1.020 148 S CA 0.976 59.204 58.200 0.046 0.000 0.965 148 S CB -0.395 62.828 63.200 0.038 0.000 0.798 148 S HN 0.576 nan 8.310 nan 0.000 0.488 149 H N 0.868 119.929 119.070 -0.015 0.000 2.456 149 H HA 0.066 4.630 4.556 0.013 0.000 0.296 149 H C 1.771 177.103 175.328 0.007 0.000 1.079 149 H CA 1.587 57.630 56.048 -0.009 0.000 1.322 149 H CB -0.407 29.335 29.762 -0.033 0.000 1.388 149 H HN 0.447 nan 8.280 nan 0.000 0.538 150 L N -0.705 120.499 121.223 -0.032 0.000 2.121 150 L HA 0.028 4.376 4.340 0.013 0.000 0.200 150 L C 2.596 179.456 176.870 -0.017 0.000 1.077 150 L CA 1.834 56.610 54.840 -0.106 0.000 0.766 150 L CB -1.358 40.627 42.059 -0.123 0.000 0.931 150 L HN 0.207 nan 8.230 nan 0.000 0.452 151 S N -0.824 114.871 115.700 -0.009 0.000 2.422 151 S HA -0.365 4.113 4.470 0.013 0.000 0.241 151 S C 1.929 176.551 174.600 0.037 0.000 1.076 151 S CA 2.326 60.531 58.200 0.008 0.000 1.066 151 S CB -0.278 62.932 63.200 0.017 0.000 0.890 151 S HN 0.704 nan 8.310 nan 0.000 0.465 152 Q N -1.113 118.733 119.800 0.076 0.000 2.089 152 Q HA -0.045 4.302 4.340 0.013 0.000 0.195 152 Q C 2.174 178.255 176.000 0.135 0.000 0.963 152 Q CA 1.120 56.987 55.803 0.107 0.000 0.834 152 Q CB -0.453 28.366 28.738 0.135 0.000 0.906 152 Q HN 0.798 nan 8.270 nan 0.000 0.452 153 H N 0.942 120.040 119.070 0.046 0.000 2.518 153 H HA -0.033 4.531 4.556 0.013 0.000 0.289 153 H C 1.523 176.878 175.328 0.045 0.000 1.051 153 H CA 0.882 56.960 56.048 0.050 0.000 1.280 153 H CB 0.229 29.950 29.762 -0.069 0.000 1.380 153 H HN 0.196 nan 8.280 nan 0.000 0.566 154 L N -0.414 120.789 121.223 -0.033 0.000 2.408 154 L HA 0.061 4.408 4.340 0.013 0.000 0.215 154 L C 1.609 178.439 176.870 -0.067 0.000 1.081 154 L CA 0.479 55.235 54.840 -0.139 0.000 0.840 154 L CB -0.019 41.985 42.059 -0.092 0.000 1.002 154 L HN 0.196 nan 8.230 nan 0.000 0.468 155 N N -0.676 118.033 118.700 0.015 0.000 2.356 155 N HA 0.019 4.767 4.740 0.013 0.000 0.178 155 N C 1.257 176.839 175.510 0.121 0.000 1.075 155 N CA 0.239 53.319 53.050 0.050 0.000 0.889 155 N CB 0.568 39.076 38.487 0.036 0.000 0.999 155 N HN 0.135 nan 8.380 nan 0.000 0.464 156 K N -0.512 119.969 120.400 0.135 0.000 2.529 156 K HA 0.163 4.490 4.320 0.013 0.000 0.215 156 K C 0.300 176.998 176.600 0.163 0.000 1.286 156 K CA 0.228 56.598 56.287 0.138 0.000 0.997 156 K CB 1.643 34.194 32.500 0.085 0.000 1.063 156 K HN 0.107 nan 8.250 nan 0.000 0.590 157 G N 2.801 111.731 108.800 0.216 0.000 2.198 157 G HA2 -0.225 3.743 3.960 0.013 0.000 0.257 157 G HA3 -0.225 3.743 3.960 0.013 0.000 0.257 157 G C 0.013 175.010 174.900 0.161 0.000 1.042 157 G CA 0.471 45.701 45.100 0.217 0.000 0.791 157 G HN 0.181 nan 8.290 nan 0.000 0.502 158 T N 2.900 117.569 114.554 0.191 0.000 2.901 158 T HA 0.453 4.810 4.350 0.013 0.000 0.301 158 T C -1.403 173.492 174.700 0.325 0.000 1.012 158 T CA -0.126 62.100 62.100 0.211 0.000 1.135 158 T CB 1.612 70.624 68.868 0.240 0.000 0.936 158 T HN 0.318 nan 8.240 nan 0.000 0.539 159 P HA 0.194 nan 4.420 nan 0.000 0.271 159 P C -0.913 176.543 177.300 0.259 0.000 1.216 159 P CA -0.344 62.920 63.100 0.274 0.000 0.771 159 P CB 0.693 32.487 31.700 0.155 0.000 0.864 160 M N 2.840 122.500 119.600 0.100 0.000 2.294 160 M HA 0.276 4.764 4.480 0.013 0.000 0.335 160 M C 0.381 176.674 176.300 -0.010 0.000 1.079 160 M CA -0.934 54.337 55.300 -0.048 0.000 0.982 160 M CB 1.604 33.820 32.600 -0.639 0.000 1.651 160 M HN 0.196 nan 8.290 nan 0.000 0.437 161 K N 2.238 122.668 120.400 0.050 0.000 2.484 161 K HA 0.022 4.350 4.320 0.013 0.000 0.280 161 K C 0.719 177.313 176.600 -0.009 0.000 1.013 161 K CA 0.401 56.703 56.287 0.025 0.000 1.029 161 K CB 0.658 33.177 32.500 0.033 0.000 0.902 161 K HN 0.813 nan 8.250 nan 0.000 0.481 162 T N 2.701 117.265 114.554 0.016 0.000 2.515 162 T HA -0.354 4.004 4.350 0.013 0.000 0.246 162 T C 1.466 176.164 174.700 -0.004 0.000 1.268 162 T CA 2.072 64.187 62.100 0.026 0.000 1.136 162 T CB -0.560 68.336 68.868 0.046 0.000 0.847 162 T HN 0.762 nan 8.240 nan 0.000 0.442 163 Q N 1.300 121.100 119.800 0.000 0.000 2.124 163 Q HA -0.229 4.119 4.340 0.013 0.000 0.215 163 Q C 2.140 178.110 176.000 -0.050 0.000 1.015 163 Q CA 2.011 57.807 55.803 -0.010 0.000 0.890 163 Q CB -0.333 28.400 28.738 -0.008 0.000 0.966 163 Q HN 0.463 nan 8.270 nan 0.000 0.412 164 K N -0.226 120.125 120.400 -0.082 0.000 2.001 164 K HA -0.077 4.251 4.320 0.013 0.000 0.208 164 K C 2.096 178.542 176.600 -0.257 0.000 1.048 164 K CA 1.297 57.497 56.287 -0.145 0.000 0.932 164 K CB -0.393 32.017 32.500 -0.148 0.000 0.715 164 K HN 0.293 nan 8.250 nan 0.000 0.437 165 R N 0.761 121.075 120.500 -0.310 0.000 2.113 165 R HA -0.165 4.183 4.340 0.013 0.000 0.244 165 R C 2.391 178.285 176.300 -0.677 0.000 1.142 165 R CA 1.521 57.274 56.100 -0.578 0.000 0.953 165 R CB -0.832 29.281 30.300 -0.311 0.000 0.860 165 R HN 0.256 nan 8.270 nan 0.000 0.438 166 A N 1.550 124.244 122.820 -0.210 0.000 1.873 166 A HA -0.176 4.152 4.320 0.013 0.000 0.218 166 A C 2.505 180.065 177.584 -0.041 0.000 1.193 166 A CA 2.116 54.154 52.037 0.001 0.000 0.629 166 A CB -0.833 18.196 19.000 0.047 0.000 0.826 166 A HN 0.423 nan 8.150 nan 0.000 0.447 167 A N -0.173 122.600 122.820 -0.079 0.000 1.859 167 A HA -0.179 4.148 4.320 0.013 0.000 0.218 167 A C 2.208 179.766 177.584 -0.043 0.000 1.209 167 A CA 2.244 54.256 52.037 -0.041 0.000 0.639 167 A CB -1.032 17.930 19.000 -0.064 0.000 0.835 167 A HN 1.135 nan 8.150 nan 0.000 0.450 168 L N -1.176 119.926 121.223 -0.202 0.000 1.990 168 L HA -0.218 4.130 4.340 0.013 0.000 0.213 168 L C 2.377 179.278 176.870 0.051 0.000 1.072 168 L CA 2.429 57.179 54.840 -0.150 0.000 0.755 168 L CB -1.217 40.633 42.059 -0.348 0.000 0.889 168 L HN 0.487 nan 8.230 nan 0.000 0.432 169 Y N 0.099 120.487 120.300 0.148 0.000 2.139 169 Y HA -0.272 4.286 4.550 0.012 0.000 0.282 169 Y C 2.746 178.784 175.900 0.230 0.000 1.179 169 Y CA 1.672 59.900 58.100 0.213 0.000 1.161 169 Y CB -1.954 36.596 38.460 0.150 0.000 0.970 169 Y HN 0.226 nan 8.280 nan 0.000 0.511 170 T N -0.314 114.418 114.554 0.297 0.000 2.635 170 T HA -0.298 4.059 4.350 0.013 0.000 0.267 170 T C 1.507 176.309 174.700 0.170 0.000 1.040 170 T CA 1.860 64.073 62.100 0.188 0.000 1.156 170 T CB -0.790 68.161 68.868 0.138 0.000 0.863 170 T HN 0.635 nan 8.240 nan 0.000 0.430 171 W N 1.040 122.367 121.300 0.044 0.000 2.280 171 W HA -0.351 4.316 4.660 0.011 0.000 0.332 171 W C 2.109 178.655 176.519 0.045 0.000 1.300 171 W CA 1.980 59.343 57.345 0.029 0.000 1.274 171 W CB -1.108 28.368 29.460 0.026 0.000 1.141 171 W HN 0.402 nan 8.180 nan 0.000 0.474 172 Y N 1.330 121.616 120.300 -0.025 0.000 2.114 172 Y HA -0.241 4.317 4.550 0.012 0.000 0.284 172 Y C 2.624 178.185 175.900 -0.565 0.000 1.143 172 Y CA 3.141 60.928 58.100 -0.523 0.000 1.135 172 Y CB -1.492 37.017 38.460 0.082 0.000 0.980 172 Y HN -0.004 nan 8.280 nan 0.000 0.499 173 V N -0.090 119.540 119.914 -0.473 0.000 2.324 173 V HA -0.292 3.836 4.120 0.013 0.000 0.250 173 V C 2.403 178.182 176.094 -0.526 0.000 1.060 173 V CA 2.366 64.285 62.300 -0.634 0.000 1.042 173 V CB -1.047 30.601 31.823 -0.293 0.000 0.650 173 V HN 0.321 nan 8.190 nan 0.000 0.450 174 R N 1.256 121.507 120.500 -0.416 0.000 2.082 174 R HA -0.154 4.193 4.340 0.013 0.000 0.234 174 R C 2.467 178.474 176.300 -0.488 0.000 1.136 174 R CA 2.364 58.244 56.100 -0.367 0.000 0.935 174 R CB -0.648 29.464 30.300 -0.312 0.000 0.842 174 R HN 0.640 nan 8.270 nan 0.000 0.430 175 K N 0.278 120.225 120.400 -0.754 0.000 2.442 175 K HA -0.154 4.174 4.320 0.013 0.000 0.198 175 K C 1.873 178.138 176.600 -0.558 0.000 1.042 175 K CA 1.395 57.262 56.287 -0.699 0.000 0.958 175 K CB -0.001 31.775 32.500 -1.207 0.000 0.766 175 K HN 0.267 nan 8.250 nan 0.000 0.474 176 Q N -0.104 119.305 119.800 -0.652 0.000 2.172 176 Q HA -0.111 4.237 4.340 0.013 0.000 0.200 176 Q C 1.478 177.293 176.000 -0.308 0.000 0.964 176 Q CA 1.062 56.554 55.803 -0.519 0.000 0.855 176 Q CB 0.161 28.471 28.738 -0.713 0.000 0.918 176 Q HN 0.254 nan 8.270 nan 0.000 0.444 177 R N 0.269 120.603 120.500 -0.275 0.000 2.066 177 R HA -0.059 4.288 4.340 0.013 0.000 0.224 177 R C 2.020 178.241 176.300 -0.131 0.000 1.122 177 R CA 1.056 57.055 56.100 -0.168 0.000 0.974 177 R CB -0.867 29.349 30.300 -0.141 0.000 0.871 177 R HN 0.402 nan 8.270 nan 0.000 0.435 178 E N 0.776 120.884 120.200 -0.153 0.000 2.233 178 E HA -0.243 4.114 4.350 0.013 0.000 0.210 178 E C 1.472 178.015 176.600 -0.096 0.000 1.046 178 E CA 1.472 57.802 56.400 -0.117 0.000 0.844 178 E CB -0.033 29.573 29.700 -0.155 0.000 0.741 178 E HN 0.114 nan 8.360 nan 0.000 0.465 179 I N -0.013 120.469 120.570 -0.147 0.000 3.603 179 I HA -0.058 4.120 4.170 0.013 0.000 0.297 179 I C 1.711 177.775 176.117 -0.089 0.000 1.269 179 I CA 0.156 61.377 61.300 -0.131 0.000 1.361 179 I CB 0.284 38.130 38.000 -0.257 0.000 1.063 179 I HN 0.127 nan 8.210 nan 0.000 0.448 180 L N 1.202 122.377 121.223 -0.081 0.000 2.071 180 L HA -0.030 4.318 4.340 0.013 0.000 0.201 180 L C 2.729 179.623 176.870 0.039 0.000 1.076 180 L CA 1.592 56.401 54.840 -0.052 0.000 0.755 180 L CB -0.859 41.163 42.059 -0.063 0.000 0.915 180 L HN 0.298 nan 8.230 nan 0.000 0.445 181 R N -0.334 120.185 120.500 0.031 0.000 2.170 181 R HA -0.254 4.094 4.340 0.013 0.000 0.242 181 R C 1.964 178.343 176.300 0.132 0.000 1.145 181 R CA 1.888 58.026 56.100 0.064 0.000 0.984 181 R CB -1.025 29.293 30.300 0.030 0.000 0.869 181 R HN 0.607 nan 8.270 nan 0.000 0.455 182 Q N -0.518 119.384 119.800 0.170 0.000 2.500 182 Q HA -0.084 4.263 4.340 0.013 0.000 0.213 182 Q C 0.185 176.352 176.000 0.279 0.000 0.974 182 Q CA 0.849 56.777 55.803 0.208 0.000 0.918 182 Q CB 0.172 29.031 28.738 0.202 0.000 0.980 182 Q HN 0.380 nan 8.270 nan 0.000 0.505 183 F N -1.127 118.819 119.950 -0.007 0.000 2.294 183 F HA 0.136 4.669 4.527 0.011 0.000 0.241 183 F C 1.988 177.810 175.800 0.036 0.000 1.009 183 F CA -0.170 57.824 58.000 -0.011 0.000 1.165 183 F CB -1.049 37.929 39.000 -0.038 0.000 1.445 183 F HN -0.057 nan 8.300 nan 0.000 0.632 184 N N 0.279 119.127 118.700 0.247 0.000 2.112 184 N HA -0.226 4.522 4.740 0.013 0.000 0.200 184 N C 0.593 176.169 175.510 0.110 0.000 1.011 184 N CA 1.625 54.759 53.050 0.139 0.000 0.891 184 N CB -0.255 38.285 38.487 0.087 0.000 1.060 184 N HN 0.279 nan 8.380 nan 0.000 0.478 232 R N 2.832 123.347 120.500 0.025 0.000 3.433 232 R HA -0.145 4.203 4.340 0.013 0.000 0.145 232 R C 0.105 176.425 176.300 0.033 0.000 0.770 232 R CA 1.100 57.216 56.100 0.026 0.000 0.815 232 R CB 0.084 30.398 30.300 0.023 0.000 1.090 232 R HN 0.559 nan 8.270 nan 0.000 0.291 233 R N 4.044 124.564 120.500 0.033 0.000 2.233 233 R HA 0.052 4.399 4.340 0.013 0.000 0.334 233 R C -0.509 175.817 176.300 0.044 0.000 1.037 233 R CA -0.648 55.475 56.100 0.038 0.000 0.920 233 R CB 0.425 30.746 30.300 0.034 0.000 1.137 233 R HN 0.449 nan 8.270 nan 0.000 0.492 234 N N 2.794 121.525 118.700 0.050 0.000 1.830 234 N HA -0.207 4.540 4.740 0.013 0.000 0.322 234 N C -0.461 175.087 175.510 0.062 0.000 1.272 234 N CA 0.806 53.888 53.050 0.053 0.000 0.789 234 N CB 0.328 38.851 38.487 0.060 0.000 1.014 234 N HN 0.474 nan 8.380 nan 0.000 0.502 235 R N 3.076 123.612 120.500 0.059 0.000 2.347 235 R HA 0.082 4.429 4.340 0.013 0.000 0.304 235 R C -0.074 176.287 176.300 0.101 0.000 1.072 235 R CA -0.404 55.746 56.100 0.083 0.000 0.980 235 R CB -0.123 30.218 30.300 0.068 0.000 0.986 235 R HN 0.486 nan 8.270 nan 0.000 0.448 236 F N 4.026 123.939 119.950 -0.062 0.000 2.628 236 F HA 0.025 4.558 4.527 0.011 0.000 0.362 236 F C -0.026 175.686 175.800 -0.147 0.000 1.148 236 F CA 0.864 58.790 58.000 -0.123 0.000 1.352 236 F CB 0.554 39.436 39.000 -0.196 0.000 1.081 236 F HN 0.230 nan 8.300 nan 0.000 0.605 237 K N 6.394 126.003 120.400 -1.319 0.000 2.535 237 K HA 0.106 4.434 4.320 0.013 0.000 0.250 237 K C -1.590 174.208 176.600 -1.337 0.000 0.948 237 K CA -0.621 55.020 56.287 -1.076 0.000 0.796 237 K CB 0.973 33.208 32.500 -0.441 0.000 1.216 237 K HN 0.820 nan 8.250 nan 0.000 0.432 238 W N 1.910 122.856 121.300 -0.590 0.000 2.493 238 W HA 0.009 4.679 4.660 0.017 0.000 0.337 238 W C 1.286 177.716 176.519 -0.149 0.000 1.234 238 W CA -0.103 57.159 57.345 -0.138 0.000 1.286 238 W CB 0.325 29.860 29.460 0.125 0.000 1.188 238 W HN 0.603 nan 8.180 nan 0.000 0.564 239 G N 3.446 112.346 108.800 0.166 0.000 2.491 239 G HA2 0.427 4.395 3.960 0.013 0.000 0.327 239 G HA3 0.427 4.395 3.960 0.013 0.000 0.327 239 G C -2.070 172.900 174.900 0.117 0.000 1.189 239 G CA -1.207 43.939 45.100 0.077 0.000 0.956 239 G HN 0.229 nan 8.290 nan 0.000 0.491 240 P HA 0.054 nan 4.420 nan 0.000 0.224 240 P C 1.904 179.235 177.300 0.051 0.000 1.157 240 P CA 1.204 64.347 63.100 0.071 0.000 0.799 240 P CB 0.303 32.035 31.700 0.053 0.000 0.809 241 A N 0.752 123.595 122.820 0.038 0.000 1.859 241 A HA -0.204 4.124 4.320 0.013 0.000 0.217 241 A C 2.360 179.953 177.584 0.015 0.000 1.198 241 A CA 2.745 54.797 52.037 0.025 0.000 0.629 241 A CB -1.694 17.317 19.000 0.019 0.000 0.830 241 A HN 0.232 nan 8.150 nan 0.000 0.446 242 S N -0.144 115.580 115.700 0.039 0.000 2.402 242 S HA -0.176 4.302 4.470 0.013 0.000 0.229 242 S C 2.002 176.517 174.600 -0.142 0.000 1.021 242 S CA 1.256 59.465 58.200 0.014 0.000 0.974 242 S CB -0.387 62.931 63.200 0.197 0.000 0.800 242 S HN 0.646 nan 8.310 nan 0.000 0.484 243 Q N 1.071 120.805 119.800 -0.110 0.000 2.096 243 Q HA -0.260 4.088 4.340 0.013 0.000 0.204 243 Q C 2.406 178.293 176.000 -0.189 0.000 0.982 243 Q CA 1.743 57.394 55.803 -0.254 0.000 0.850 243 Q CB -0.327 28.374 28.738 -0.062 0.000 0.901 243 Q HN 0.694 nan 8.270 nan 0.000 0.422 244 Q N 1.317 121.107 119.800 -0.017 0.000 1.998 244 Q HA -0.221 4.127 4.340 0.013 0.000 0.209 244 Q C 1.866 177.882 176.000 0.027 0.000 1.002 244 Q CA 2.093 57.931 55.803 0.059 0.000 0.858 244 Q CB -0.504 28.262 28.738 0.047 0.000 0.932 244 Q HN 0.421 nan 8.270 nan 0.000 0.416 245 I N 0.082 120.630 120.570 -0.038 0.000 2.194 245 I HA -0.298 3.879 4.170 0.013 0.000 0.246 245 I C 2.390 178.445 176.117 -0.103 0.000 1.093 245 I CA 1.241 62.511 61.300 -0.050 0.000 1.355 245 I CB -0.350 37.610 38.000 -0.067 0.000 1.046 245 I HN 0.297 nan 8.210 nan 0.000 0.413 246 L N -1.069 119.975 121.223 -0.299 0.000 2.156 246 L HA -0.190 4.158 4.340 0.013 0.000 0.208 246 L C 2.509 179.179 176.870 -0.334 0.000 1.095 246 L CA 1.302 55.801 54.840 -0.568 0.000 0.770 246 L CB -0.447 40.794 42.059 -1.363 0.000 0.914 246 L HN 0.243 nan 8.230 nan 0.000 0.439 247 Y N -0.009 120.222 120.300 -0.115 0.000 2.133 247 Y HA -0.292 4.261 4.550 0.005 0.000 0.287 247 Y C 2.808 178.780 175.900 0.119 0.000 1.134 247 Y CA 0.985 59.115 58.100 0.051 0.000 1.133 247 Y CB 0.074 38.558 38.460 0.041 0.000 0.987 247 Y HN 0.178 nan 8.280 nan 0.000 0.502 248 Q N -0.536 119.398 119.800 0.224 0.000 2.170 248 Q HA -0.148 4.200 4.340 0.013 0.000 0.203 248 Q C 1.769 177.863 176.000 0.157 0.000 0.976 248 Q CA 1.024 56.923 55.803 0.160 0.000 0.858 248 Q CB -0.085 28.709 28.738 0.094 0.000 0.907 248 Q HN 0.406 nan 8.270 nan 0.000 0.433 249 A N -0.858 122.062 122.820 0.166 0.000 2.327 249 A HA -0.000 4.327 4.320 0.013 0.000 0.228 249 A C 0.725 178.479 177.584 0.284 0.000 1.275 249 A CA -0.004 52.133 52.037 0.167 0.000 0.875 249 A CB -0.094 18.981 19.000 0.125 0.000 0.925 249 A HN 0.539 nan 8.150 nan 0.000 0.493 250 Y N -1.088 119.299 120.300 0.146 0.000 2.648 250 Y HA 0.212 4.766 4.550 0.007 0.000 0.270 250 Y C -0.723 175.271 175.900 0.157 0.000 1.043 250 Y CA -0.854 57.369 58.100 0.204 0.000 1.238 250 Y CB 0.480 39.044 38.460 0.174 0.000 1.385 250 Y HN 0.155 nan 8.280 nan 0.000 0.569 251 D N 4.206 124.695 120.400 0.148 0.000 2.455 251 D HA 0.032 4.680 4.640 0.013 0.000 0.265 251 D C 0.031 176.265 176.300 -0.110 0.000 1.284 251 D CA 0.830 54.843 54.000 0.022 0.000 0.944 251 D CB 0.120 40.965 40.800 0.075 0.000 1.121 251 D HN 0.488 nan 8.370 nan 0.000 0.525 252 R N 2.000 122.352 120.500 -0.247 0.000 3.336 252 R HA -0.194 4.153 4.340 0.013 0.000 0.260 252 R C -0.175 175.996 176.300 -0.215 0.000 1.032 252 R CA 0.323 56.291 56.100 -0.220 0.000 0.693 252 R CB -1.598 28.642 30.300 -0.101 0.000 1.134 252 R HN 0.282 nan 8.270 nan 0.000 0.433 253 Q N 0.699 120.284 119.800 -0.359 0.000 2.165 253 Q HA 0.199 4.547 4.340 0.013 0.000 0.245 253 Q C -0.286 175.688 176.000 -0.043 0.000 0.841 253 Q CA 0.019 55.748 55.803 -0.124 0.000 1.078 253 Q CB 0.712 29.505 28.738 0.091 0.000 1.169 253 Q HN 0.335 nan 8.270 nan 0.000 0.475 254 K N 1.630 121.943 120.400 -0.146 0.000 2.569 254 K HA -0.081 4.247 4.320 0.013 0.000 0.280 254 K C -0.141 176.487 176.600 0.047 0.000 0.984 254 K CA 0.068 56.355 56.287 0.001 0.000 1.064 254 K CB -0.096 32.390 32.500 -0.023 0.000 0.866 254 K HN 0.230 nan 8.250 nan 0.000 0.492 255 N N 0.926 119.683 118.700 0.094 0.000 2.560 255 N HA -0.139 4.609 4.740 0.013 0.000 0.296 255 N C -2.640 172.851 175.510 -0.033 0.000 1.257 255 N CA 0.373 53.438 53.050 0.025 0.000 0.717 255 N CB -0.926 37.578 38.487 0.029 0.000 0.951 255 N HN 0.423 nan 8.380 nan 0.000 0.542 256 P HA 0.163 nan 4.420 nan 0.000 0.277 256 P C -0.243 176.987 177.300 -0.117 0.000 1.240 256 P CA -0.575 62.411 63.100 -0.190 0.000 0.798 256 P CB 0.863 32.289 31.700 -0.457 0.000 0.979 257 S N 0.973 116.624 115.700 -0.082 0.000 2.488 257 S HA 0.043 4.521 4.470 0.013 0.000 0.278 257 S C 1.175 175.751 174.600 -0.039 0.000 1.259 257 S CA -0.506 57.670 58.200 -0.040 0.000 1.061 257 S CB 0.168 63.350 63.200 -0.031 0.000 0.910 257 S HN 0.510 nan 8.310 nan 0.000 0.491 258 K N 1.712 122.112 120.400 -0.000 0.000 2.591 258 K HA -0.237 4.090 4.320 0.013 0.000 0.197 258 K C 1.482 178.078 176.600 -0.007 0.000 1.048 258 K CA 1.906 58.203 56.287 0.016 0.000 0.926 258 K CB 0.007 32.525 32.500 0.030 0.000 0.769 258 K HN 0.835 nan 8.250 nan 0.000 0.503 259 E N -0.105 120.082 120.200 -0.022 0.000 2.364 259 E HA -0.076 4.282 4.350 0.013 0.000 0.203 259 E C 1.281 177.858 176.600 -0.037 0.000 0.888 259 E CA 0.144 56.531 56.400 -0.022 0.000 0.989 259 E CB 0.189 29.881 29.700 -0.014 0.000 0.985 259 E HN 0.420 nan 8.360 nan 0.000 0.499 260 E N 0.582 120.749 120.200 -0.055 0.000 2.333 260 E HA -0.136 4.222 4.350 0.013 0.000 0.198 260 E C 2.001 178.548 176.600 -0.087 0.000 1.007 260 E CA 0.620 56.981 56.400 -0.064 0.000 0.845 260 E CB 0.248 29.899 29.700 -0.082 0.000 0.766 260 E HN 0.088 nan 8.360 nan 0.000 0.507 261 R N 0.411 120.847 120.500 -0.107 0.000 2.064 261 R HA -0.126 4.222 4.340 0.013 0.000 0.228 261 R C 2.153 178.420 176.300 -0.056 0.000 1.144 261 R CA 1.413 57.438 56.100 -0.126 0.000 0.932 261 R CB -0.719 29.532 30.300 -0.081 0.000 0.833 261 R HN 0.285 nan 8.270 nan 0.000 0.429 262 E N 0.796 120.978 120.200 -0.029 0.000 2.279 262 E HA -0.272 4.085 4.350 0.013 0.000 0.205 262 E C 1.934 178.530 176.600 -0.006 0.000 1.028 262 E CA 1.332 57.726 56.400 -0.009 0.000 0.830 262 E CB -0.187 29.509 29.700 -0.007 0.000 0.736 262 E HN 0.392 nan 8.360 nan 0.000 0.478 263 A N 1.171 123.981 122.820 -0.016 0.000 1.842 263 A HA -0.235 4.093 4.320 0.013 0.000 0.217 263 A C 2.182 179.765 177.584 -0.001 0.000 1.206 263 A CA 1.549 53.580 52.037 -0.009 0.000 0.630 263 A CB -0.867 18.123 19.000 -0.016 0.000 0.839 263 A HN 0.204 nan 8.150 nan 0.000 0.447 264 L N -0.547 120.671 121.223 -0.008 0.000 2.093 264 L HA -0.154 4.193 4.340 0.013 0.000 0.208 264 L C 2.582 179.462 176.870 0.017 0.000 1.085 264 L CA 0.965 55.801 54.840 -0.006 0.000 0.755 264 L CB -0.500 41.544 42.059 -0.026 0.000 0.904 264 L HN 0.290 nan 8.230 nan 0.000 0.435 265 V N -0.413 119.517 119.914 0.026 0.000 2.252 265 V HA -0.303 3.824 4.120 0.013 0.000 0.249 265 V C 2.509 178.634 176.094 0.051 0.000 1.056 265 V CA 1.860 64.194 62.300 0.056 0.000 1.022 265 V CB -0.436 31.413 31.823 0.044 0.000 0.641 265 V HN 0.441 nan 8.190 nan 0.000 0.445 266 E N -0.592 119.627 120.200 0.032 0.000 2.216 266 E HA -0.170 4.188 4.350 0.013 0.000 0.192 266 E C 2.233 178.851 176.600 0.031 0.000 0.988 266 E CA 0.745 57.163 56.400 0.030 0.000 0.834 266 E CB 0.025 29.736 29.700 0.019 0.000 0.772 266 E HN 0.722 nan 8.360 nan 0.000 0.479 267 E N 0.099 120.314 120.200 0.025 0.000 2.051 267 E HA -0.180 4.178 4.350 0.013 0.000 0.192 267 E C 2.137 178.755 176.600 0.031 0.000 0.991 267 E CA 1.205 57.618 56.400 0.021 0.000 0.799 267 E CB 0.018 29.723 29.700 0.010 0.000 0.748 267 E HN 0.181 nan 8.360 nan 0.000 0.449 268 C N 1.075 120.402 119.300 0.045 0.000 2.396 268 C HA -0.190 4.278 4.460 0.013 0.000 0.281 268 C C 2.371 177.408 174.990 0.079 0.000 1.208 268 C CA 1.572 60.634 59.018 0.074 0.000 1.754 268 C CB -1.517 26.300 27.740 0.130 0.000 2.044 268 C HN 0.575 nan 8.230 nan 0.000 0.449 269 N N 0.161 118.911 118.700 0.083 0.000 2.364 269 N HA -0.130 4.617 4.740 0.013 0.000 0.183 269 N C 1.726 177.273 175.510 0.062 0.000 1.022 269 N CA 0.787 53.885 53.050 0.079 0.000 0.883 269 N CB -0.488 38.042 38.487 0.071 0.000 0.965 269 N HN 0.578 nan 8.380 nan 0.000 0.438 270 R N 0.792 121.322 120.500 0.050 0.000 2.075 270 R HA 0.041 4.389 4.340 0.013 0.000 0.232 270 R C 1.907 178.229 176.300 0.037 0.000 1.126 270 R CA 1.286 57.410 56.100 0.040 0.000 0.963 270 R CB -0.239 30.079 30.300 0.031 0.000 0.858 270 R HN 0.231 nan 8.270 nan 0.000 0.435 271 A N 1.265 124.106 122.820 0.035 0.000 1.902 271 A HA -0.118 4.209 4.320 0.013 0.000 0.217 271 A C 1.886 179.486 177.584 0.028 0.000 1.181 271 A CA 1.320 53.374 52.037 0.028 0.000 0.623 271 A CB -0.348 18.669 19.000 0.028 0.000 0.818 271 A HN 0.374 nan 8.150 nan 0.000 0.443 272 E N -0.780 119.447 120.200 0.045 0.000 2.338 272 E HA -0.114 4.243 4.350 0.013 0.000 0.197 272 E C 1.838 178.463 176.600 0.042 0.000 1.007 272 E CA 0.775 57.202 56.400 0.044 0.000 0.849 272 E CB -0.326 29.418 29.700 0.072 0.000 0.774 272 E HN 0.641 nan 8.360 nan 0.000 0.506 273 C N 0.121 119.454 119.300 0.056 0.000 2.512 273 C HA 0.139 4.607 4.460 0.013 0.000 0.276 273 C C 2.682 177.690 174.990 0.030 0.000 1.368 273 C CA -0.323 58.740 59.018 0.075 0.000 1.755 273 C CB -0.826 26.973 27.740 0.098 0.000 2.008 273 C HN 0.386 nan 8.230 nan 0.000 0.511 274 L N 0.505 121.737 121.223 0.015 0.000 2.013 274 L HA -0.293 4.055 4.340 0.013 0.000 0.212 274 L C 2.770 179.618 176.870 -0.037 0.000 1.073 274 L CA 1.772 56.609 54.840 -0.004 0.000 0.753 274 L CB -0.555 41.502 42.059 -0.003 0.000 0.890 274 L HN 0.447 nan 8.230 nan 0.000 0.432 275 Q N -0.391 119.377 119.800 -0.052 0.000 2.170 275 Q HA -0.193 4.155 4.340 0.013 0.000 0.203 275 Q C 1.759 177.648 176.000 -0.185 0.000 0.976 275 Q CA 1.316 57.054 55.803 -0.107 0.000 0.858 275 Q CB 0.192 28.866 28.738 -0.107 0.000 0.907 275 Q HN 0.485 nan 8.270 nan 0.000 0.433 276 R N -1.765 118.629 120.500 -0.176 0.000 2.362 276 R HA 0.198 4.545 4.340 0.013 0.000 0.227 276 R C 0.870 177.043 176.300 -0.213 0.000 0.905 276 R CA 0.615 56.527 56.100 -0.314 0.000 1.067 276 R CB 0.901 31.016 30.300 -0.308 0.000 1.078 276 R HN 0.299 nan 8.270 nan 0.000 0.516 277 G N 1.544 110.273 108.800 -0.119 0.000 2.141 277 G HA2 -0.281 3.686 3.960 0.013 0.000 0.242 277 G HA3 -0.281 3.686 3.960 0.013 0.000 0.242 277 G C 0.266 175.146 174.900 -0.034 0.000 0.982 277 G CA 0.247 45.300 45.100 -0.078 0.000 0.662 277 G HN 0.283 nan 8.290 nan 0.000 0.527 278 V N -2.246 117.671 119.914 0.006 0.000 3.302 278 V HA 1.000 5.128 4.120 0.013 0.000 0.304 278 V C 0.532 176.677 176.094 0.085 0.000 1.209 278 V CA 0.100 62.448 62.300 0.080 0.000 1.032 278 V CB 1.543 33.486 31.823 0.199 0.000 1.219 278 V HN 1.370 nan 8.190 nan 0.000 0.469 279 S N -0.657 115.105 115.700 0.104 0.000 2.537 279 S HA 0.590 5.068 4.470 0.013 0.000 0.301 279 S C -2.021 172.622 174.600 0.071 0.000 1.092 279 S CA -1.486 56.758 58.200 0.073 0.000 1.048 279 S CB 1.340 64.574 63.200 0.058 0.000 1.053 279 S HN 0.741 nan 8.310 nan 0.000 0.501 280 P HA -0.056 nan 4.420 nan 0.000 0.231 280 P C 0.737 178.062 177.300 0.041 0.000 1.154 280 P CA 0.754 63.881 63.100 0.045 0.000 0.762 280 P CB -0.363 31.359 31.700 0.037 0.000 0.790 281 S N -0.571 115.158 115.700 0.047 0.000 2.439 281 S HA 0.035 4.513 4.470 0.013 0.000 0.224 281 S C 0.583 175.220 174.600 0.062 0.000 1.029 281 S CA 0.502 58.731 58.200 0.048 0.000 0.946 281 S CB -0.149 63.078 63.200 0.045 0.000 0.797 281 S HN 0.315 nan 8.310 nan 0.000 0.504 282 K N 0.983 121.409 120.400 0.043 0.000 2.656 282 K HA 0.591 4.918 4.320 0.013 0.000 0.253 282 K C -1.180 175.299 176.600 -0.202 0.000 1.002 282 K CA -0.342 55.975 56.287 0.050 0.000 0.880 282 K CB 1.637 34.337 32.500 0.334 0.000 1.232 282 K HN 0.042 nan 8.250 nan 0.000 0.456 283 A N 3.516 126.272 122.820 -0.107 0.000 3.117 283 A HA 0.071 4.399 4.320 0.013 0.000 0.255 283 A C 0.357 177.806 177.584 -0.227 0.000 1.583 283 A CA -0.190 51.754 52.037 -0.154 0.000 1.234 283 A CB -0.922 18.065 19.000 -0.020 0.000 1.076 283 A HN 0.917 nan 8.150 nan 0.000 0.653 284 H N -3.337 115.563 119.070 -0.283 0.000 3.398 284 H HA 0.190 4.754 4.556 0.013 0.000 0.260 284 H C 1.195 176.371 175.328 -0.253 0.000 1.189 284 H CA 0.699 56.640 56.048 -0.180 0.000 1.145 284 H CB -0.120 29.553 29.762 -0.149 0.000 1.599 284 H HN 0.369 nan 8.280 nan 0.000 0.615 285 G N 1.535 109.673 108.800 -1.103 0.000 2.683 285 G HA2 0.043 4.011 3.960 0.013 0.000 0.213 285 G HA3 0.043 4.011 3.960 0.013 0.000 0.213 285 G C 1.559 176.300 174.900 -0.265 0.000 1.142 285 G CA -0.171 44.296 45.100 -1.056 0.000 0.793 285 G HN 0.200 nan 8.290 nan 0.000 0.534 286 L N 0.382 121.521 121.223 -0.141 0.000 2.127 286 L HA -0.028 4.320 4.340 0.013 0.000 0.211 286 L C 2.628 179.558 176.870 0.100 0.000 1.089 286 L CA 1.214 56.124 54.840 0.117 0.000 0.757 286 L CB -0.835 41.270 42.059 0.076 0.000 0.899 286 L HN 0.416 nan 8.230 nan 0.000 0.434 287 G N 0.059 108.882 108.800 0.037 0.000 2.774 287 G HA2 -0.528 3.439 3.960 0.013 0.000 0.342 287 G HA3 -0.528 3.439 3.960 0.013 0.000 0.342 287 G C 1.209 176.159 174.900 0.082 0.000 1.185 287 G CA 1.140 46.273 45.100 0.055 0.000 0.956 287 G HN 0.352 nan 8.290 nan 0.000 0.561 288 S N 0.778 116.531 115.700 0.089 0.000 2.402 288 S HA -0.115 4.362 4.470 0.013 0.000 0.233 288 S C 1.583 176.275 174.600 0.153 0.000 1.030 288 S CA 2.069 60.330 58.200 0.100 0.000 1.003 288 S CB -0.349 62.901 63.200 0.084 0.000 0.813 288 S HN 0.620 nan 8.310 nan 0.000 0.477 289 N N 1.169 119.942 118.700 0.123 0.000 2.275 289 N HA 0.178 4.926 4.740 0.013 0.000 0.236 289 N C -0.647 174.987 175.510 0.207 0.000 1.154 289 N CA -0.226 52.869 53.050 0.074 0.000 0.866 289 N CB 0.376 38.797 38.487 -0.110 0.000 1.093 289 N HN 0.309 nan 8.380 nan 0.000 0.515 290 L N 1.781 123.123 121.223 0.198 0.000 2.455 290 L HA 0.136 4.484 4.340 0.013 0.000 0.272 290 L C 0.042 177.005 176.870 0.156 0.000 1.174 290 L CA -0.008 54.921 54.840 0.148 0.000 0.869 290 L CB 0.647 42.752 42.059 0.077 0.000 1.130 290 L HN -0.178 nan 8.230 nan 0.000 0.474 291 V N 4.886 124.886 119.914 0.143 0.000 2.775 291 V HA 0.547 4.674 4.120 0.013 0.000 0.299 291 V C 0.648 176.728 176.094 -0.023 0.000 1.062 291 V CA 0.262 62.600 62.300 0.064 0.000 1.063 291 V CB 1.194 33.117 31.823 0.166 0.000 0.994 291 V HN 1.047 nan 8.190 nan 0.000 0.483 292 T N -0.012 114.479 114.554 -0.104 0.000 2.804 292 T HA 0.429 4.787 4.350 0.013 0.000 0.290 292 T C 0.755 175.461 174.700 0.010 0.000 1.099 292 T CA -0.089 61.981 62.100 -0.050 0.000 1.011 292 T CB 1.764 70.580 68.868 -0.086 0.000 1.291 292 T HN 0.693 nan 8.240 nan 0.000 0.523 293 E N 0.762 120.976 120.200 0.024 0.000 2.002 293 E HA -0.184 4.173 4.350 0.013 0.000 0.205 293 E C 2.101 178.785 176.600 0.140 0.000 1.020 293 E CA 1.762 58.203 56.400 0.069 0.000 0.856 293 E CB -1.325 28.398 29.700 0.039 0.000 0.788 293 E HN 0.403 nan 8.360 nan 0.000 0.477 294 V N 1.954 121.923 119.914 0.093 0.000 2.357 294 V HA -0.348 3.780 4.120 0.013 0.000 0.257 294 V C 2.510 178.736 176.094 0.219 0.000 1.082 294 V CA 2.394 64.773 62.300 0.131 0.000 1.078 294 V CB -1.072 30.758 31.823 0.010 0.000 0.663 294 V HN 0.285 nan 8.190 nan 0.000 0.455 295 R N 0.717 121.263 120.500 0.077 0.000 2.113 295 R HA -0.166 4.181 4.340 0.013 0.000 0.231 295 R C 2.523 179.108 176.300 0.474 0.000 1.129 295 R CA 2.015 58.176 56.100 0.101 0.000 0.915 295 R CB -1.605 28.511 30.300 -0.306 0.000 0.837 295 R HN 0.644 nan 8.270 nan 0.000 0.430 296 V N -0.442 119.763 119.914 0.484 0.000 2.453 296 V HA -0.305 3.822 4.120 0.013 0.000 0.252 296 V C 2.188 178.591 176.094 0.515 0.000 1.068 296 V CA 1.936 64.519 62.300 0.472 0.000 1.070 296 V CB -1.075 30.887 31.823 0.232 0.000 0.664 296 V HN 0.305 nan 8.190 nan 0.000 0.461 297 Y N 3.104 123.572 120.300 0.280 0.000 2.014 297 Y HA -0.337 4.222 4.550 0.014 0.000 0.272 297 Y C 2.359 178.473 175.900 0.357 0.000 1.164 297 Y CA 2.833 61.076 58.100 0.239 0.000 1.114 297 Y CB -0.736 37.804 38.460 0.133 0.000 0.961 297 Y HN 0.449 nan 8.280 nan 0.000 0.489 298 N N -1.586 117.422 118.700 0.514 0.000 2.459 298 N HA -0.159 4.589 4.740 0.013 0.000 0.181 298 N C 1.299 177.033 175.510 0.373 0.000 1.046 298 N CA 0.774 54.067 53.050 0.405 0.000 0.904 298 N CB -0.479 38.236 38.487 0.381 0.000 0.964 298 N HN 0.616 nan 8.380 nan 0.000 0.444 299 W N 0.375 121.807 121.300 0.219 0.000 2.770 299 W HA 0.145 4.812 4.660 0.012 0.000 0.256 299 W C 0.772 177.194 176.519 -0.161 0.000 1.291 299 W CA 0.275 57.648 57.345 0.046 0.000 1.396 299 W CB 0.020 29.436 29.460 -0.075 0.000 1.114 299 W HN -0.107 nan 8.180 nan 0.000 0.637 300 F N 0.793 120.988 119.950 0.407 0.000 2.098 300 F HA -0.065 4.468 4.527 0.010 0.000 0.294 300 F C 2.632 178.410 175.800 -0.036 0.000 1.107 300 F CA 2.023 60.155 58.000 0.219 0.000 1.234 300 F CB -1.436 37.648 39.000 0.140 0.000 1.002 300 F HN -0.062 nan 8.300 nan 0.000 0.472 301 A N 0.242 123.106 122.820 0.072 0.000 1.883 301 A HA -0.249 4.078 4.320 0.013 0.000 0.217 301 A C 1.995 179.568 177.584 -0.020 0.000 1.186 301 A CA 2.188 54.228 52.037 0.006 0.000 0.624 301 A CB -1.286 17.706 19.000 -0.013 0.000 0.822 301 A HN 0.523 nan 8.150 nan 0.000 0.444 302 N N -1.328 117.339 118.700 -0.055 0.000 2.364 302 N HA -0.139 4.609 4.740 0.013 0.000 0.183 302 N C 1.951 177.298 175.510 -0.272 0.000 1.022 302 N CA 0.466 53.443 53.050 -0.122 0.000 0.883 302 N CB -0.055 38.355 38.487 -0.128 0.000 0.965 302 N HN 0.183 nan 8.380 nan 0.000 0.438 303 R N 1.869 122.088 120.500 -0.469 0.000 2.090 303 R HA 0.060 4.408 4.340 0.013 0.000 0.228 303 R C 1.007 177.144 176.300 -0.271 0.000 1.110 303 R CA 1.060 56.772 56.100 -0.645 0.000 0.973 303 R CB -0.181 29.330 30.300 -1.314 0.000 0.869 303 R HN 0.246 nan 8.270 nan 0.000 0.440 304 R N 0.372 120.825 120.500 -0.078 0.000 2.340 304 R HA 0.048 4.396 4.340 0.013 0.000 0.215 304 R C 1.172 177.490 176.300 0.029 0.000 1.017 304 R CA 0.468 56.603 56.100 0.059 0.000 1.111 304 R CB 0.174 30.550 30.300 0.128 0.000 1.049 304 R HN 0.148 nan 8.270 nan 0.000 0.490 305 K N 0.283 120.690 120.400 0.013 0.000 2.362 305 K HA 0.076 4.403 4.320 0.013 0.000 0.203 305 K C 1.135 177.811 176.600 0.127 0.000 1.198 305 K CA -0.111 56.243 56.287 0.111 0.000 0.908 305 K CB 0.335 32.910 32.500 0.125 0.000 1.236 305 K HN 0.028 nan 8.250 nan 0.000 0.487 306 E N 1.850 122.058 120.200 0.014 0.000 2.024 306 E HA -0.346 4.012 4.350 0.013 0.000 0.236 306 E C 1.695 178.315 176.600 0.035 0.000 0.995 306 E CA 2.058 58.452 56.400 -0.010 0.000 0.904 306 E CB -0.211 29.406 29.700 -0.139 0.000 0.823 306 E HN 0.217 nan 8.360 nan 0.000 0.552 307 E N 0.701 120.888 120.200 -0.022 0.000 2.240 307 E HA -0.371 3.986 4.350 0.013 0.000 0.236 307 E C 1.803 178.385 176.600 -0.031 0.000 1.085 307 E CA 2.340 58.733 56.400 -0.013 0.000 0.979 307 E CB -0.735 28.972 29.700 0.012 0.000 0.845 307 E HN 0.400 nan 8.360 nan 0.000 0.483 308 A N -1.074 121.697 122.820 -0.083 0.000 2.204 308 A HA -0.179 4.149 4.320 0.013 0.000 0.225 308 A C 0.688 177.800 177.584 -0.787 0.000 1.187 308 A CA 2.113 53.926 52.037 -0.373 0.000 0.689 308 A CB -0.735 18.070 19.000 -0.325 0.000 0.823 308 A HN 0.331 nan 8.150 nan 0.000 0.496 309 F N -4.642 115.300 119.950 -0.012 0.000 2.894 309 F HA 0.779 5.314 4.527 0.012 0.000 0.332 309 F C 0.349 176.140 175.800 -0.015 0.000 1.192 309 F CA -0.604 57.389 58.000 -0.011 0.000 0.980 309 F CB 1.109 40.102 39.000 -0.011 0.000 1.448 309 F HN 0.192 nan 8.300 nan 0.000 0.514 310 R N 0.000 120.630 120.500 0.217 0.000 2.786 310 R HA 0.000 4.348 4.340 0.013 0.000 0.208 310 R CA 0.000 56.163 56.100 0.105 0.000 0.921 310 R CB 0.000 30.333 30.300 0.056 0.000 0.687 310 R HN 0.000 nan 8.270 nan 0.000 0.535