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 1c8t_1_B DATA FIRST_RESID 86 DATA SEQUENCE FPGIPKWRKT HLTYRIVNYT PDLPKDAVDS AVEKALKVWE EVTPLTFSRL DATA SEQUENCE YEGEADIMIS FAVREHGDFY PFDGPGNVLA HAYAPGPGIN GDAHFDDDEQ DATA SEQUENCE WTKDTTGTNL FLVAAHQIGH SLGLFHSANT EALMYPLYHS LTDLTRFRLS DATA SEQUENCE QDDINGIQSL YGPPPDP 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 86 F HA 0.000 nan 4.527 nan 0.000 0.279 86 F C 0.000 175.790 175.800 -0.016 0.000 0.967 86 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 86 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 87 P HA 0.332 nan 4.420 nan 0.000 0.253 87 P C 0.158 177.496 177.300 0.064 0.000 1.170 87 P CA 1.027 64.171 63.100 0.072 0.000 0.806 87 P CB -0.186 31.546 31.700 0.053 0.000 0.775 88 G N 3.139 111.965 108.800 0.044 0.000 3.190 88 G HA2 -0.071 3.640 3.960 -0.413 0.000 0.686 88 G HA3 -0.071 3.640 3.960 -0.413 0.000 0.686 88 G C -0.337 174.582 174.900 0.033 0.000 1.033 88 G CA -0.696 44.416 45.100 0.020 0.000 0.797 88 G HN 0.605 nan 8.290 nan 0.000 0.567 89 I N 1.778 122.352 120.570 0.007 0.000 2.533 89 I HA 0.471 4.393 4.170 -0.413 0.000 0.284 89 I C -1.362 174.702 176.117 -0.088 0.000 1.109 89 I CA -2.216 59.080 61.300 -0.006 0.000 1.412 89 I CB 0.266 38.242 38.000 -0.040 0.000 1.396 89 I HN 0.338 nan 8.210 nan 0.000 0.543 90 P HA 0.197 nan 4.420 nan 0.000 0.269 90 P C -0.922 176.218 177.300 -0.266 0.000 1.252 90 P CA -0.144 62.836 63.100 -0.200 0.000 0.780 90 P CB 0.451 32.035 31.700 -0.194 0.000 0.829 91 K N 2.040 122.272 120.400 -0.280 0.000 2.546 91 K HA 0.473 4.545 4.320 -0.413 0.000 0.264 91 K C -1.592 174.905 176.600 -0.172 0.000 0.937 91 K CA -0.843 55.311 56.287 -0.223 0.000 0.833 91 K CB 0.621 32.970 32.500 -0.252 0.000 1.378 91 K HN 0.080 nan 8.250 nan 0.000 0.432 92 W N 3.512 124.919 121.300 0.178 0.000 2.303 92 W HA 0.235 4.661 4.660 -0.389 0.000 0.318 92 W C 1.261 177.838 176.519 0.097 0.000 1.362 92 W CA -0.254 57.160 57.345 0.115 0.000 1.234 92 W CB 0.915 30.421 29.460 0.077 0.000 1.248 92 W HN 0.763 nan 8.180 nan 0.000 0.546 93 R N 2.156 122.790 120.500 0.222 0.000 2.313 93 R HA 0.078 4.170 4.340 -0.413 0.000 0.199 93 R C 0.142 176.515 176.300 0.120 0.000 0.958 93 R CA 0.188 56.363 56.100 0.126 0.000 1.047 93 R CB -0.203 30.135 30.300 0.064 0.000 0.955 93 R HN 0.376 nan 8.270 nan 0.000 0.481 94 K N -0.489 120.012 120.400 0.168 0.000 2.281 94 K HA 0.379 4.451 4.320 -0.413 0.000 0.242 94 K C -0.555 176.029 176.600 -0.027 0.000 0.971 94 K CA -0.934 55.385 56.287 0.053 0.000 0.834 94 K CB 2.078 34.618 32.500 0.066 0.000 1.181 94 K HN -0.255 nan 8.250 nan 0.000 0.435 95 T N -0.424 113.987 114.554 -0.239 0.000 2.969 95 T HA 0.096 4.198 4.350 -0.413 0.000 0.250 95 T C -0.343 174.120 174.700 -0.395 0.000 1.021 95 T CA 0.111 61.999 62.100 -0.353 0.000 1.003 95 T CB -0.019 68.597 68.868 -0.420 0.000 1.040 95 T HN 0.481 nan 8.240 nan 0.000 0.492 96 H N 1.792 120.773 119.070 -0.149 0.000 2.685 96 H HA 0.504 4.812 4.556 -0.413 0.000 0.286 96 H C -0.620 174.596 175.328 -0.185 0.000 1.102 96 H CA -0.458 55.495 56.048 -0.158 0.000 1.254 96 H CB 0.071 29.784 29.762 -0.081 0.000 1.397 96 H HN 0.222 nan 8.280 nan 0.000 0.473 97 L N 2.729 123.857 121.223 -0.159 0.000 2.329 97 L HA 0.345 4.436 4.340 -0.413 0.000 0.279 97 L C 0.898 177.790 176.870 0.036 0.000 1.014 97 L CA -0.819 53.905 54.840 -0.193 0.000 0.814 97 L CB 1.912 43.724 42.059 -0.411 0.000 1.257 97 L HN 0.516 nan 8.230 nan 0.000 0.424 98 T N -1.355 113.205 114.554 0.011 0.000 2.862 98 T HA 0.649 4.751 4.350 -0.413 0.000 0.276 98 T C -0.652 174.163 174.700 0.193 0.000 0.974 98 T CA -0.535 61.619 62.100 0.091 0.000 0.966 98 T CB 1.351 70.206 68.868 -0.022 0.000 1.072 98 T HN 0.529 nan 8.240 nan 0.000 0.538 99 Y N -1.797 118.476 120.300 -0.045 0.000 2.597 99 Y HA 0.787 5.089 4.550 -0.415 0.000 0.340 99 Y C -0.699 175.143 175.900 -0.097 0.000 1.097 99 Y CA -1.659 56.400 58.100 -0.068 0.000 1.037 99 Y CB 1.757 40.161 38.460 -0.094 0.000 1.305 99 Y HN 0.902 nan 8.280 nan 0.000 0.463 100 R N 2.877 123.335 120.500 -0.070 0.000 2.502 100 R HA 0.540 4.632 4.340 -0.413 0.000 0.298 100 R C -1.909 174.351 176.300 -0.068 0.000 1.018 100 R CA -0.598 55.398 56.100 -0.174 0.000 0.899 100 R CB 1.125 31.359 30.300 -0.111 0.000 1.181 100 R HN 0.947 nan 8.270 nan 0.000 0.444 101 I N 6.391 126.887 120.570 -0.124 0.000 2.352 101 I HA -0.005 3.916 4.170 -0.413 0.000 0.303 101 I C 1.330 177.375 176.117 -0.119 0.000 1.194 101 I CA -0.213 61.011 61.300 -0.128 0.000 1.518 101 I CB 0.895 38.754 38.000 -0.234 0.000 1.489 101 I HN 0.606 nan 8.210 nan 0.000 0.702 102 V N 4.386 124.289 119.914 -0.018 0.000 2.527 102 V HA -0.256 3.616 4.120 -0.413 0.000 0.255 102 V C 0.768 176.900 176.094 0.062 0.000 1.081 102 V CA 1.601 63.924 62.300 0.040 0.000 1.092 102 V CB -1.555 30.317 31.823 0.081 0.000 0.673 102 V HN 1.028 nan 8.190 nan 0.000 0.470 103 N N -2.663 116.046 118.700 0.015 0.000 3.227 103 N HA 0.298 4.790 4.740 -0.413 0.000 0.241 103 N C -1.596 173.903 175.510 -0.018 0.000 1.480 103 N CA -0.894 52.223 53.050 0.111 0.000 0.886 103 N CB 1.127 39.712 38.487 0.163 0.000 1.406 103 N HN -0.006 nan 8.380 nan 0.000 0.514 104 Y N -1.125 119.130 120.300 -0.074 0.000 2.570 104 Y HA 0.627 4.930 4.550 -0.411 0.000 0.345 104 Y C 0.837 176.311 175.900 -0.709 0.000 1.014 104 Y CA -0.748 57.125 58.100 -0.378 0.000 1.063 104 Y CB 1.930 40.260 38.460 -0.216 0.000 1.272 104 Y HN 0.675 nan 8.280 nan 0.000 0.477 105 T N 1.810 115.665 114.554 -1.165 0.000 2.868 105 T HA 0.216 4.317 4.350 -0.413 0.000 0.292 105 T C -1.857 172.670 174.700 -0.288 0.000 1.028 105 T CA -1.737 59.871 62.100 -0.820 0.000 1.059 105 T CB 0.823 69.168 68.868 -0.872 0.000 0.991 105 T HN 0.421 nan 8.240 nan 0.000 0.531 106 P HA 0.029 nan 4.420 nan 0.000 0.216 106 P C 0.915 178.190 177.300 -0.041 0.000 1.153 106 P CA 0.674 63.735 63.100 -0.064 0.000 0.844 106 P CB 0.073 31.756 31.700 -0.027 0.000 0.787 107 D N -0.871 119.523 120.400 -0.009 0.000 2.315 107 D HA -0.079 4.313 4.640 -0.413 0.000 0.211 107 D C 0.766 177.079 176.300 0.022 0.000 0.977 107 D CA 1.098 55.114 54.000 0.027 0.000 0.894 107 D CB -0.158 40.702 40.800 0.100 0.000 0.910 107 D HN 0.238 nan 8.370 nan 0.000 0.490 108 L N -1.207 120.011 121.223 -0.009 0.000 2.409 108 L HA 0.393 4.485 4.340 -0.413 0.000 0.255 108 L C -2.511 174.341 176.870 -0.030 0.000 1.027 108 L CA -2.253 52.585 54.840 -0.004 0.000 0.834 108 L CB 2.500 44.572 42.059 0.023 0.000 1.426 108 L HN -0.385 nan 8.230 nan 0.000 0.411 109 P HA 0.179 nan 4.420 nan 0.000 0.271 109 P C -0.321 176.948 177.300 -0.051 0.000 1.220 109 P CA -0.325 62.748 63.100 -0.045 0.000 0.768 109 P CB 0.668 32.349 31.700 -0.033 0.000 0.848 110 K N 2.169 122.497 120.400 -0.121 0.000 2.089 110 K HA -0.266 3.806 4.320 -0.413 0.000 0.210 110 K C 1.410 177.999 176.600 -0.018 0.000 1.048 110 K CA 2.308 58.495 56.287 -0.166 0.000 0.926 110 K CB -0.453 31.697 32.500 -0.583 0.000 0.714 110 K HN 0.642 nan 8.250 nan 0.000 0.448 111 D N 0.401 120.777 120.400 -0.039 0.000 2.264 111 D HA -0.132 4.260 4.640 -0.413 0.000 0.208 111 D C 1.690 178.003 176.300 0.022 0.000 0.966 111 D CA 1.064 55.066 54.000 0.004 0.000 0.864 111 D CB 0.082 40.873 40.800 -0.015 0.000 0.933 111 D HN 0.192 nan 8.370 nan 0.000 0.499 112 A N 0.294 123.124 122.820 0.017 0.000 1.929 112 A HA 0.026 4.098 4.320 -0.413 0.000 0.216 112 A C 2.394 180.000 177.584 0.038 0.000 1.176 112 A CA 1.131 53.180 52.037 0.020 0.000 0.628 112 A CB -0.634 18.376 19.000 0.016 0.000 0.816 112 A HN 0.213 nan 8.150 nan 0.000 0.444 113 V N 0.748 120.706 119.914 0.073 0.000 2.358 113 V HA -0.225 3.647 4.120 -0.413 0.000 0.246 113 V C 2.114 178.259 176.094 0.086 0.000 1.047 113 V CA 2.187 64.537 62.300 0.084 0.000 1.035 113 V CB -0.878 31.050 31.823 0.175 0.000 0.658 113 V HN 0.456 nan 8.190 nan 0.000 0.452 114 D N 0.101 120.597 120.400 0.160 0.000 2.104 114 D HA -0.145 4.247 4.640 -0.413 0.000 0.194 114 D C 2.453 178.790 176.300 0.061 0.000 0.994 114 D CA 1.721 55.805 54.000 0.141 0.000 0.830 114 D CB -0.380 40.527 40.800 0.179 0.000 0.959 114 D HN 0.336 nan 8.370 nan 0.000 0.452 115 S N 0.078 115.797 115.700 0.031 0.000 2.351 115 S HA -0.215 4.007 4.470 -0.413 0.000 0.220 115 S C 2.089 176.671 174.600 -0.030 0.000 1.035 115 S CA 1.558 59.751 58.200 -0.013 0.000 1.031 115 S CB -0.459 62.719 63.200 -0.036 0.000 0.928 115 S HN 0.372 nan 8.310 nan 0.000 0.433 116 A N 0.945 123.760 122.820 -0.008 0.000 1.884 116 A HA -0.154 3.918 4.320 -0.413 0.000 0.219 116 A C 2.335 179.932 177.584 0.022 0.000 1.197 116 A CA 2.177 54.240 52.037 0.043 0.000 0.637 116 A CB -1.223 17.792 19.000 0.024 0.000 0.827 116 A HN 0.388 nan 8.150 nan 0.000 0.450 117 V N -0.202 119.677 119.914 -0.057 0.000 2.332 117 V HA -0.287 3.585 4.120 -0.413 0.000 0.248 117 V C 2.444 178.436 176.094 -0.169 0.000 1.055 117 V CA 2.390 64.615 62.300 -0.126 0.000 1.038 117 V CB -0.860 30.896 31.823 -0.111 0.000 0.651 117 V HN 0.649 nan 8.190 nan 0.000 0.450 118 E N 0.139 120.281 120.200 -0.097 0.000 2.028 118 E HA -0.221 3.881 4.350 -0.413 0.000 0.191 118 E C 2.302 178.842 176.600 -0.101 0.000 0.988 118 E CA 1.354 57.692 56.400 -0.103 0.000 0.799 118 E CB -0.132 29.552 29.700 -0.026 0.000 0.755 118 E HN 0.629 nan 8.360 nan 0.000 0.447 119 K N 0.680 121.029 120.400 -0.086 0.000 2.097 119 K HA -0.050 4.022 4.320 -0.413 0.000 0.205 119 K C 2.212 178.843 176.600 0.052 0.000 1.050 119 K CA 1.008 57.229 56.287 -0.110 0.000 0.938 119 K CB -0.138 32.117 32.500 -0.408 0.000 0.718 119 K HN 0.024 nan 8.250 nan 0.000 0.442 120 A N 1.779 124.694 122.820 0.159 0.000 1.908 120 A HA -0.157 3.915 4.320 -0.413 0.000 0.218 120 A C 2.182 179.749 177.584 -0.028 0.000 1.181 120 A CA 1.422 53.531 52.037 0.120 0.000 0.627 120 A CB -0.725 18.298 19.000 0.039 0.000 0.818 120 A HN 0.170 nan 8.150 nan 0.000 0.445 121 L N -0.789 120.315 121.223 -0.199 0.000 2.093 121 L HA -0.144 3.948 4.340 -0.413 0.000 0.208 121 L C 2.497 179.352 176.870 -0.025 0.000 1.085 121 L CA 1.858 56.447 54.840 -0.418 0.000 0.755 121 L CB -0.345 41.143 42.059 -0.952 0.000 0.904 121 L HN 0.416 nan 8.230 nan 0.000 0.435 122 K N 0.307 120.701 120.400 -0.010 0.000 2.209 122 K HA -0.143 3.929 4.320 -0.413 0.000 0.204 122 K C 1.961 178.589 176.600 0.046 0.000 1.048 122 K CA 1.418 57.743 56.287 0.063 0.000 0.940 122 K CB 0.014 32.520 32.500 0.011 0.000 0.729 122 K HN 0.311 nan 8.250 nan 0.000 0.451 123 V N -2.145 117.730 119.914 -0.065 0.000 2.759 123 V HA -0.109 3.763 4.120 -0.413 0.000 0.256 123 V C 1.267 177.204 176.094 -0.261 0.000 1.080 123 V CA 1.033 63.210 62.300 -0.206 0.000 1.101 123 V CB -0.897 30.745 31.823 -0.301 0.000 0.698 123 V HN 0.377 nan 8.190 nan 0.000 0.477 124 W N 0.176 121.586 121.300 0.183 0.000 2.812 124 W HA 0.321 4.740 4.660 -0.400 0.000 0.263 124 W C 2.429 179.039 176.519 0.150 0.000 1.284 124 W CA 0.315 57.765 57.345 0.176 0.000 1.430 124 W CB 0.097 29.675 29.460 0.197 0.000 1.088 124 W HN 0.156 nan 8.180 nan 0.000 0.623 125 E N 0.958 121.364 120.200 0.344 0.000 2.106 125 E HA -0.208 3.894 4.350 -0.413 0.000 0.192 125 E C 2.075 178.753 176.600 0.129 0.000 0.984 125 E CA 0.955 57.479 56.400 0.207 0.000 0.806 125 E CB -0.035 29.802 29.700 0.227 0.000 0.750 125 E HN 0.179 nan 8.360 nan 0.000 0.458 126 E N 0.230 120.497 120.200 0.113 0.000 2.153 126 E HA -0.144 3.958 4.350 -0.413 0.000 0.194 126 E C 1.533 178.183 176.600 0.084 0.000 0.988 126 E CA 1.506 57.951 56.400 0.076 0.000 0.811 126 E CB 0.329 30.058 29.700 0.049 0.000 0.746 126 E HN 0.230 nan 8.360 nan 0.000 0.466 127 V N -1.478 118.509 119.914 0.121 0.000 3.271 127 V HA 0.275 4.147 4.120 -0.413 0.000 0.327 127 V C 0.323 176.513 176.094 0.159 0.000 1.389 127 V CA 0.332 62.714 62.300 0.136 0.000 1.156 127 V CB -0.155 31.761 31.823 0.154 0.000 1.103 127 V HN 0.179 nan 8.190 nan 0.000 0.453 128 T N -3.716 110.920 114.554 0.137 0.000 2.661 128 T HA 0.511 4.613 4.350 -0.413 0.000 0.305 128 T C -2.963 171.768 174.700 0.050 0.000 1.441 128 T CA -0.265 61.906 62.100 0.118 0.000 0.999 128 T CB 1.491 70.444 68.868 0.141 0.000 1.650 128 T HN -0.022 nan 8.240 nan 0.000 0.489 129 P HA 0.359 nan 4.420 nan 0.000 0.268 129 P C -0.020 177.210 177.300 -0.117 0.000 1.329 129 P CA -0.286 62.800 63.100 -0.023 0.000 0.899 129 P CB -0.052 31.650 31.700 0.002 0.000 1.378 130 L N 1.843 122.925 121.223 -0.236 0.000 2.513 130 L HA 0.132 4.224 4.340 -0.413 0.000 0.272 130 L C 0.897 177.484 176.870 -0.472 0.000 1.187 130 L CA 1.265 55.826 54.840 -0.465 0.000 0.895 130 L CB -0.233 41.400 42.059 -0.711 0.000 1.147 130 L HN 0.048 nan 8.230 nan 0.000 0.483 131 T N 1.013 115.326 114.554 -0.403 0.000 2.829 131 T HA 0.730 4.832 4.350 -0.413 0.000 0.280 131 T C -0.499 174.039 174.700 -0.272 0.000 0.999 131 T CA -0.640 61.316 62.100 -0.239 0.000 0.983 131 T CB 0.891 69.769 68.868 0.017 0.000 0.968 131 T HN 0.124 nan 8.240 nan 0.000 0.446 132 F N 1.359 121.331 119.950 0.036 0.000 2.482 132 F HA 0.677 4.953 4.527 -0.418 0.000 0.331 132 F C 0.700 176.595 175.800 0.158 0.000 1.115 132 F CA -0.990 57.054 58.000 0.073 0.000 0.955 132 F CB 2.173 41.196 39.000 0.039 0.000 1.136 132 F HN 0.754 nan 8.300 nan 0.000 0.452 133 S N 2.555 118.451 115.700 0.327 0.000 2.532 133 S HA 0.756 4.978 4.470 -0.413 0.000 0.301 133 S C -0.779 173.799 174.600 -0.037 0.000 1.083 133 S CA -0.827 57.468 58.200 0.159 0.000 1.025 133 S CB 1.851 65.086 63.200 0.058 0.000 1.056 133 S HN 0.722 nan 8.310 nan 0.000 0.494 134 R N 2.101 122.452 120.500 -0.247 0.000 2.457 134 R HA 0.697 4.789 4.340 -0.413 0.000 0.284 134 R C -1.179 174.881 176.300 -0.400 0.000 1.024 134 R CA -0.456 55.246 56.100 -0.663 0.000 1.025 134 R CB 0.573 30.524 30.300 -0.581 0.000 1.063 134 R HN 0.784 nan 8.270 nan 0.000 0.493 135 L N 4.366 125.279 121.223 -0.516 0.000 2.386 135 L HA 0.396 4.488 4.340 -0.413 0.000 0.271 135 L C -0.680 175.931 176.870 -0.432 0.000 0.993 135 L CA -0.735 53.928 54.840 -0.295 0.000 0.819 135 L CB 1.925 43.879 42.059 -0.174 0.000 1.294 135 L HN 0.801 nan 8.230 nan 0.000 0.414 136 Y N 1.028 121.291 120.300 -0.061 0.000 2.658 136 Y HA 0.194 4.497 4.550 -0.411 0.000 0.276 136 Y C 0.320 176.218 175.900 -0.004 0.000 1.167 136 Y CA -0.374 57.711 58.100 -0.025 0.000 1.230 136 Y CB 0.517 38.970 38.460 -0.011 0.000 1.144 136 Y HN 0.632 nan 8.280 nan 0.000 0.529 137 E N -2.408 117.826 120.200 0.056 0.000 2.369 137 E HA 0.473 4.575 4.350 -0.413 0.000 0.279 137 E C -0.312 176.301 176.600 0.022 0.000 1.179 137 E CA -0.662 55.769 56.400 0.051 0.000 0.919 137 E CB 0.438 30.179 29.700 0.068 0.000 1.253 137 E HN 0.171 nan 8.360 nan 0.000 0.421 138 G N 0.894 109.710 108.800 0.026 0.000 2.758 138 G HA2 -0.101 3.611 3.960 -0.413 0.000 0.686 138 G HA3 -0.101 3.611 3.960 -0.413 0.000 0.686 138 G C -0.812 174.099 174.900 0.019 0.000 1.389 138 G CA -0.306 44.807 45.100 0.022 0.000 0.845 138 G HN 0.560 nan 8.290 nan 0.000 0.572 139 E N 0.151 120.367 120.200 0.027 0.000 2.366 139 E HA 0.498 4.600 4.350 -0.413 0.000 0.266 139 E C 0.822 177.439 176.600 0.029 0.000 1.015 139 E CA 0.747 57.169 56.400 0.036 0.000 0.906 139 E CB 1.268 30.994 29.700 0.043 0.000 0.979 139 E HN 1.124 nan 8.360 nan 0.000 0.443 140 A N 3.320 126.157 122.820 0.028 0.000 2.288 140 A HA 0.307 4.379 4.320 -0.413 0.000 0.328 140 A C 0.715 178.323 177.584 0.040 0.000 1.123 140 A CA -0.653 51.392 52.037 0.013 0.000 0.861 140 A CB 0.802 19.792 19.000 -0.017 0.000 1.272 140 A HN 0.445 nan 8.150 nan 0.000 0.490 141 D N 0.178 120.575 120.400 -0.005 0.000 2.108 141 D HA -0.107 4.285 4.640 -0.413 0.000 0.190 141 D C 0.474 176.842 176.300 0.113 0.000 0.995 141 D CA 1.773 55.761 54.000 -0.020 0.000 0.834 141 D CB -0.204 40.316 40.800 -0.465 0.000 0.967 141 D HN 0.517 nan 8.370 nan 0.000 0.446 142 I N 1.895 122.507 120.570 0.071 0.000 2.291 142 I HA 0.101 4.023 4.170 -0.413 0.000 0.290 142 I C 0.042 176.241 176.117 0.136 0.000 1.050 142 I CA -0.203 61.176 61.300 0.131 0.000 1.245 142 I CB 0.702 38.763 38.000 0.102 0.000 1.405 142 I HN -0.183 nan 8.210 nan 0.000 0.478 143 M N 7.402 127.085 119.600 0.139 0.000 2.063 143 M HA 0.442 4.674 4.480 -0.413 0.000 0.348 143 M C -0.247 176.143 176.300 0.150 0.000 1.180 143 M CA -0.338 55.041 55.300 0.132 0.000 1.059 143 M CB 1.194 33.883 32.600 0.148 0.000 1.544 143 M HN 0.421 nan 8.290 nan 0.000 0.447 144 I N 2.910 123.551 120.570 0.119 0.000 2.472 144 I HA 0.352 4.274 4.170 -0.413 0.000 0.290 144 I C 0.565 176.734 176.117 0.086 0.000 1.016 144 I CA 0.101 61.464 61.300 0.106 0.000 1.348 144 I CB 1.285 39.313 38.000 0.047 0.000 1.417 144 I HN 0.788 nan 8.210 nan 0.000 0.521 145 S N 4.709 120.469 115.700 0.100 0.000 2.636 145 S HA 0.633 4.855 4.470 -0.413 0.000 0.268 145 S C -1.224 173.326 174.600 -0.083 0.000 1.159 145 S CA -0.903 57.355 58.200 0.096 0.000 0.815 145 S CB 1.426 64.731 63.200 0.175 0.000 1.130 145 S HN 0.279 nan 8.310 nan 0.000 0.471 146 F N 0.744 120.747 119.950 0.089 0.000 2.477 146 F HA 0.858 5.141 4.527 -0.408 0.000 0.335 146 F C 0.550 176.379 175.800 0.048 0.000 1.130 146 F CA -0.000 58.041 58.000 0.067 0.000 0.948 146 F CB 2.040 41.042 39.000 0.002 0.000 1.154 146 F HN 1.104 nan 8.300 nan 0.000 0.439 147 A N 2.252 125.165 122.820 0.156 0.000 2.524 147 A HA 0.986 5.058 4.320 -0.413 0.000 0.286 147 A C -1.669 175.999 177.584 0.141 0.000 1.203 147 A CA -0.860 51.226 52.037 0.081 0.000 0.736 147 A CB 1.941 20.766 19.000 -0.291 0.000 1.322 147 A HN 0.510 nan 8.150 nan 0.000 0.424 148 V N 0.585 120.635 119.914 0.227 0.000 3.000 148 V HA 0.567 4.439 4.120 -0.413 0.000 0.300 148 V C -0.056 176.245 176.094 0.346 0.000 1.251 148 V CA -0.678 61.780 62.300 0.263 0.000 0.972 148 V CB 1.867 33.787 31.823 0.163 0.000 1.065 148 V HN 1.139 nan 8.190 nan 0.000 0.431 149 R N 1.563 122.281 120.500 0.363 0.000 3.794 149 R HA -0.218 3.874 4.340 -0.413 0.000 0.485 149 R C 0.374 176.877 176.300 0.339 0.000 0.241 149 R CA 1.405 57.676 56.100 0.284 0.000 1.522 149 R CB -1.059 29.351 30.300 0.183 0.000 0.988 149 R HN 0.994 nan 8.270 nan 0.000 0.570 150 E N 3.300 123.620 120.200 0.200 0.000 2.360 150 E HA 0.095 4.197 4.350 -0.413 0.000 0.269 150 E C 0.452 177.162 176.600 0.183 0.000 1.022 150 E CA 0.554 57.015 56.400 0.102 0.000 0.887 150 E CB 0.255 29.970 29.700 0.024 0.000 0.990 150 E HN 0.576 nan 8.360 nan 0.000 0.426 151 H N 2.662 121.742 119.070 0.017 0.000 3.346 151 H HA 0.294 4.601 4.556 -0.415 0.000 0.253 151 H C 0.651 175.971 175.328 -0.013 0.000 1.204 151 H CA 0.053 56.110 56.048 0.015 0.000 0.996 151 H CB -0.046 29.735 29.762 0.031 0.000 2.713 151 H HN 0.681 nan 8.280 nan 0.000 0.690 152 G N 1.455 110.157 108.800 -0.163 0.000 2.184 152 G HA2 -0.224 3.488 3.960 -0.413 0.000 0.206 152 G HA3 -0.224 3.488 3.960 -0.413 0.000 0.206 152 G C -0.495 174.346 174.900 -0.099 0.000 0.995 152 G CA 0.144 45.189 45.100 -0.091 0.000 0.651 152 G HN 0.803 nan 8.290 nan 0.000 0.511 153 D N -1.710 118.580 120.400 -0.184 0.000 2.579 153 D HA 0.581 4.973 4.640 -0.413 0.000 0.257 153 D C 0.547 176.807 176.300 -0.067 0.000 1.176 153 D CA -1.433 52.538 54.000 -0.047 0.000 0.914 153 D CB -0.065 40.810 40.800 0.125 0.000 1.431 153 D HN -0.033 nan 8.370 nan 0.000 0.454 154 F N -0.172 119.638 119.950 -0.233 0.000 2.449 154 F HA 0.075 4.353 4.527 -0.415 0.000 0.299 154 F C -0.190 175.218 175.800 -0.654 0.000 1.092 154 F CA 0.602 58.329 58.000 -0.456 0.000 1.446 154 F CB -0.216 38.414 39.000 -0.617 0.000 1.084 154 F HN 0.290 nan 8.300 nan 0.000 0.567 155 Y N 1.467 121.672 120.300 -0.159 0.000 2.805 155 Y HA 0.323 4.609 4.550 -0.441 0.000 0.339 155 Y C -2.034 173.745 175.900 -0.203 0.000 1.012 155 Y CA -3.061 54.906 58.100 -0.222 0.000 1.262 155 Y CB -0.026 38.253 38.460 -0.301 0.000 1.100 155 Y HN -0.135 nan 8.280 nan 0.000 0.559 156 P HA -0.005 nan 4.420 nan 0.000 0.271 156 P C -0.310 177.046 177.300 0.093 0.000 1.233 156 P CA 0.195 63.278 63.100 -0.028 0.000 0.789 156 P CB 1.169 32.867 31.700 -0.005 0.000 0.951 157 F N 0.488 120.663 119.950 0.375 0.000 2.370 157 F HA 0.116 4.398 4.527 -0.409 0.000 0.319 157 F C 1.427 177.314 175.800 0.144 0.000 1.129 157 F CA -0.265 57.871 58.000 0.226 0.000 1.109 157 F CB 0.723 39.803 39.000 0.134 0.000 1.262 157 F HN 0.287 nan 8.300 nan 0.000 0.534 158 D N 0.030 120.634 120.400 0.339 0.000 2.670 158 D HA 0.371 4.763 4.640 -0.413 0.000 0.255 158 D C 0.486 176.864 176.300 0.130 0.000 1.286 158 D CA -0.053 54.060 54.000 0.188 0.000 0.830 158 D CB 0.138 41.026 40.800 0.146 0.000 1.065 158 D HN 0.775 nan 8.370 nan 0.000 0.486 159 G N 1.146 110.023 108.800 0.127 0.000 2.698 159 G HA2 -0.198 3.514 3.960 -0.413 0.000 0.233 159 G HA3 -0.198 3.514 3.960 -0.413 0.000 0.233 159 G C -2.640 172.270 174.900 0.016 0.000 1.352 159 G CA -0.809 44.327 45.100 0.061 0.000 0.879 159 G HN 0.263 nan 8.290 nan 0.000 0.567 160 P HA 0.458 nan 4.420 nan 0.000 0.267 160 P C 0.885 178.167 177.300 -0.030 0.000 1.209 160 P CA 1.942 65.013 63.100 -0.050 0.000 0.763 160 P CB 0.612 32.281 31.700 -0.051 0.000 0.816 161 G N 2.716 111.487 108.800 -0.049 0.000 2.500 161 G HA2 -0.209 3.503 3.960 -0.413 0.000 0.209 161 G HA3 -0.209 3.503 3.960 -0.413 0.000 0.209 161 G C 0.348 175.250 174.900 0.004 0.000 1.283 161 G CA 0.126 45.213 45.100 -0.023 0.000 0.960 161 G HN 0.639 nan 8.290 nan 0.000 0.528 162 N N -1.867 116.847 118.700 0.024 0.000 1.167 162 N HA -0.310 4.182 4.740 -0.413 0.000 0.140 162 N C 0.796 176.340 175.510 0.058 0.000 0.473 162 N CA 3.000 56.078 53.050 0.047 0.000 0.991 162 N CB -0.831 37.693 38.487 0.062 0.000 1.437 162 N HN 1.459 nan 8.380 nan 0.000 0.473 163 V N 1.893 121.868 119.914 0.102 0.000 2.508 163 V HA 0.064 3.936 4.120 -0.413 0.000 0.281 163 V C 1.185 177.327 176.094 0.079 0.000 1.041 163 V CA 0.220 62.602 62.300 0.136 0.000 1.016 163 V CB 0.888 32.862 31.823 0.251 0.000 0.984 163 V HN 0.353 nan 8.190 nan 0.000 0.478 164 L N 4.128 125.371 121.223 0.034 0.000 2.307 164 L HA 0.451 4.543 4.340 -0.413 0.000 0.211 164 L C 0.894 177.786 176.870 0.037 0.000 1.099 164 L CA 1.020 55.856 54.840 -0.007 0.000 0.816 164 L CB -0.070 41.985 42.059 -0.007 0.000 0.952 164 L HN 0.815 nan 8.230 nan 0.000 0.455 165 A N -1.037 121.785 122.820 0.004 0.000 2.428 165 A HA 0.589 4.661 4.320 -0.413 0.000 0.304 165 A C -1.550 176.032 177.584 -0.004 0.000 1.085 165 A CA -0.519 51.427 52.037 -0.152 0.000 0.605 165 A CB 0.927 19.666 19.000 -0.434 0.000 1.393 165 A HN 0.338 nan 8.150 nan 0.000 0.541 166 H N -1.946 117.102 119.070 -0.038 0.000 3.043 166 H HA 0.758 5.075 4.556 -0.398 0.000 0.317 166 H C -0.921 174.190 175.328 -0.362 0.000 1.321 166 H CA -0.425 55.517 56.048 -0.176 0.000 1.243 166 H CB 0.903 30.527 29.762 -0.230 0.000 1.924 166 H HN 2.015 nan 8.280 nan 0.000 0.527 167 A N 1.519 124.188 122.820 -0.251 0.000 2.566 167 A HA 0.676 4.748 4.320 -0.413 0.000 0.292 167 A C -2.204 175.101 177.584 -0.465 0.000 1.112 167 A CA -0.803 51.064 52.037 -0.284 0.000 0.707 167 A CB 1.897 20.851 19.000 -0.076 0.000 1.302 167 A HN 0.531 nan 8.150 nan 0.000 0.409 168 Y N 0.138 120.390 120.300 -0.080 0.000 2.446 168 Y HA 0.604 4.879 4.550 -0.460 0.000 0.345 168 Y C 0.841 176.703 175.900 -0.062 0.000 0.984 168 Y CA -0.095 57.949 58.100 -0.093 0.000 1.058 168 Y CB 2.062 40.480 38.460 -0.069 0.000 1.220 168 Y HN 0.986 nan 8.280 nan 0.000 0.455 169 A N 4.031 126.882 122.820 0.052 0.000 2.409 169 A HA 0.378 4.450 4.320 -0.413 0.000 0.246 169 A C -2.462 175.042 177.584 -0.133 0.000 1.099 169 A CA -1.255 50.746 52.037 -0.060 0.000 0.789 169 A CB -0.533 18.393 19.000 -0.122 0.000 1.053 169 A HN 0.464 nan 8.150 nan 0.000 0.503 170 P HA 0.395 nan 4.420 nan 0.000 0.267 170 P C 0.372 177.237 177.300 -0.726 0.000 1.201 170 P CA 1.250 63.782 63.100 -0.947 0.000 0.775 170 P CB 0.468 31.194 31.700 -1.622 0.000 0.854 171 G N 1.399 109.697 108.800 -0.838 0.000 2.368 171 G HA2 0.225 3.937 3.960 -0.413 0.000 0.302 171 G HA3 0.225 3.937 3.960 -0.413 0.000 0.302 171 G C -3.341 171.494 174.900 -0.108 0.000 1.329 171 G CA -0.883 43.997 45.100 -0.367 0.000 0.935 171 G HN 0.403 nan 8.290 nan 0.000 0.590 172 P HA 0.470 nan 4.420 nan 0.000 0.274 172 P C 1.314 178.623 177.300 0.015 0.000 1.246 172 P CA 1.409 64.527 63.100 0.030 0.000 0.795 172 P CB 0.764 32.463 31.700 -0.002 0.000 1.006 173 G N 1.430 110.253 108.800 0.039 0.000 2.660 173 G HA2 -0.389 3.323 3.960 -0.413 0.000 0.321 173 G HA3 -0.389 3.323 3.960 -0.413 0.000 0.321 173 G C 1.077 175.985 174.900 0.013 0.000 1.246 173 G CA 0.426 45.536 45.100 0.017 0.000 1.000 173 G HN 0.567 nan 8.290 nan 0.000 0.550 174 I N 1.971 122.502 120.570 -0.065 0.000 2.454 174 I HA -0.065 3.857 4.170 -0.413 0.000 0.254 174 I C 1.329 177.359 176.117 -0.145 0.000 1.156 174 I CA 1.064 62.289 61.300 -0.125 0.000 1.433 174 I CB -0.554 37.273 38.000 -0.288 0.000 1.082 174 I HN 0.501 nan 8.210 nan 0.000 0.432 175 N N 0.394 119.025 118.700 -0.115 0.000 2.305 175 N HA 0.127 4.618 4.740 -0.413 0.000 0.232 175 N C 0.975 176.594 175.510 0.182 0.000 1.274 175 N CA 1.624 54.674 53.050 0.001 0.000 0.870 175 N CB 0.254 38.703 38.487 -0.064 0.000 1.105 175 N HN 0.378 nan 8.380 nan 0.000 0.436 176 G N -0.257 108.701 108.800 0.264 0.000 2.304 176 G HA2 -0.309 3.403 3.960 -0.413 0.000 0.252 176 G HA3 -0.309 3.403 3.960 -0.413 0.000 0.252 176 G C -0.174 174.884 174.900 0.263 0.000 1.014 176 G CA 0.475 45.822 45.100 0.412 0.000 0.619 176 G HN 0.636 nan 8.290 nan 0.000 0.525 177 D N 0.999 121.537 120.400 0.230 0.000 2.361 177 D HA 0.596 4.988 4.640 -0.413 0.000 0.239 177 D C 0.524 176.820 176.300 -0.006 0.000 1.200 177 D CA 1.231 55.314 54.000 0.138 0.000 0.915 177 D CB 1.044 41.948 40.800 0.173 0.000 1.170 177 D HN 1.062 nan 8.370 nan 0.000 0.444 178 A N 1.097 123.833 122.820 -0.140 0.000 2.381 178 A HA 0.535 4.607 4.320 -0.413 0.000 0.299 178 A C -1.383 176.002 177.584 -0.332 0.000 1.049 178 A CA -0.685 51.182 52.037 -0.284 0.000 0.715 178 A CB 0.689 19.585 19.000 -0.172 0.000 1.222 178 A HN 0.681 nan 8.150 nan 0.000 0.428 179 H N 0.784 119.723 119.070 -0.218 0.000 2.489 179 H HA 0.583 4.892 4.556 -0.411 0.000 0.343 179 H C -1.393 173.636 175.328 -0.497 0.000 1.086 179 H CA -0.488 55.459 56.048 -0.168 0.000 1.198 179 H CB 1.735 31.571 29.762 0.124 0.000 1.490 179 H HN 0.573 nan 8.280 nan 0.000 0.504 180 F N 0.991 120.732 119.950 -0.349 0.000 2.436 180 F HA 0.122 4.406 4.527 -0.405 0.000 0.340 180 F C 0.497 176.016 175.800 -0.469 0.000 1.113 180 F CA -0.990 56.685 58.000 -0.541 0.000 1.022 180 F CB 1.159 39.485 39.000 -1.123 0.000 1.128 180 F HN 0.517 nan 8.300 nan 0.000 0.466 181 D N 2.422 122.488 120.400 -0.556 0.000 2.339 181 D HA -0.022 4.370 4.640 -0.413 0.000 0.256 181 D C 0.427 176.805 176.300 0.131 0.000 1.214 181 D CA 0.305 53.863 54.000 -0.735 0.000 0.877 181 D CB 0.728 40.961 40.800 -0.944 0.000 1.111 181 D HN 0.490 nan 8.370 nan 0.000 0.478 182 D N 2.290 122.796 120.400 0.178 0.000 2.349 182 D HA -0.055 4.336 4.640 -0.413 0.000 0.224 182 D C 0.371 176.725 176.300 0.090 0.000 1.029 182 D CA 0.173 54.355 54.000 0.303 0.000 0.879 182 D CB 0.402 41.360 40.800 0.262 0.000 0.906 182 D HN 0.429 nan 8.370 nan 0.000 0.528 183 D N 0.336 120.735 120.400 -0.002 0.000 2.340 183 D HA -0.014 4.378 4.640 -0.413 0.000 0.220 183 D C 0.324 176.540 176.300 -0.141 0.000 1.039 183 D CA 0.432 54.404 54.000 -0.045 0.000 0.866 183 D CB 0.565 41.355 40.800 -0.015 0.000 0.913 183 D HN 0.236 nan 8.370 nan 0.000 0.523 184 E N 0.415 120.460 120.200 -0.259 0.000 2.250 184 E HA 0.305 4.407 4.350 -0.413 0.000 0.269 184 E C -0.247 175.965 176.600 -0.646 0.000 1.018 184 E CA -0.609 55.484 56.400 -0.513 0.000 0.873 184 E CB 1.064 30.258 29.700 -0.843 0.000 1.134 184 E HN -0.128 nan 8.360 nan 0.000 0.403 185 Q N 0.910 120.352 119.800 -0.597 0.000 2.331 185 Q HA 0.244 4.335 4.340 -0.413 0.000 0.257 185 Q C -1.354 174.348 176.000 -0.497 0.000 0.957 185 Q CA -0.215 55.339 55.803 -0.416 0.000 0.923 185 Q CB 0.556 29.169 28.738 -0.208 0.000 1.212 185 Q HN 0.329 nan 8.270 nan 0.000 0.443 186 W N 2.171 123.461 121.300 -0.016 0.000 2.316 186 W HA 0.499 4.910 4.660 -0.416 0.000 0.321 186 W C 0.229 176.738 176.519 -0.016 0.000 1.203 186 W CA -0.478 56.860 57.345 -0.013 0.000 1.214 186 W CB 1.191 30.664 29.460 0.021 0.000 1.169 186 W HN 0.504 nan 8.180 nan 0.000 0.561 187 T N -1.569 113.116 114.554 0.218 0.000 2.909 187 T HA 0.365 4.467 4.350 -0.413 0.000 0.299 187 T C 0.403 175.181 174.700 0.130 0.000 1.073 187 T CA -1.178 60.997 62.100 0.124 0.000 0.999 187 T CB 2.000 70.912 68.868 0.075 0.000 1.098 187 T HN 0.563 nan 8.240 nan 0.000 0.477 188 K N 1.311 121.763 120.400 0.086 0.000 2.186 188 K HA 0.035 4.107 4.320 -0.413 0.000 0.202 188 K C 1.071 177.714 176.600 0.072 0.000 1.052 188 K CA 0.820 57.150 56.287 0.071 0.000 0.965 188 K CB -0.094 32.429 32.500 0.037 0.000 0.746 188 K HN 0.817 nan 8.250 nan 0.000 0.457 189 D N 1.182 121.620 120.400 0.063 0.000 2.357 189 D HA -0.072 4.320 4.640 -0.413 0.000 0.284 189 D C 1.162 177.507 176.300 0.076 0.000 1.184 189 D CA 1.189 55.223 54.000 0.057 0.000 0.973 189 D CB -0.087 40.736 40.800 0.037 0.000 0.945 189 D HN 0.153 nan 8.370 nan 0.000 0.279 190 T N -4.512 110.080 114.554 0.063 0.000 3.326 190 T HA 0.147 4.249 4.350 -0.413 0.000 0.302 190 T C 1.177 175.909 174.700 0.054 0.000 0.908 190 T CA 0.204 62.345 62.100 0.068 0.000 0.933 190 T CB -0.420 68.477 68.868 0.047 0.000 1.194 190 T HN 0.201 nan 8.240 nan 0.000 0.585 191 T N 1.147 115.724 114.554 0.039 0.000 2.737 191 T HA 0.252 4.354 4.350 -0.413 0.000 0.269 191 T C 1.458 176.166 174.700 0.014 0.000 1.040 191 T CA 1.776 63.888 62.100 0.020 0.000 1.142 191 T CB -0.350 68.523 68.868 0.008 0.000 0.861 191 T HN 0.838 nan 8.240 nan 0.000 0.456 192 G N 0.295 109.107 108.800 0.020 0.000 3.218 192 G HA2 0.309 4.021 3.960 -0.413 0.000 0.143 192 G HA3 0.309 4.021 3.960 -0.413 0.000 0.143 192 G C -0.959 173.958 174.900 0.029 0.000 1.220 192 G CA -0.379 44.725 45.100 0.007 0.000 1.382 192 G HN 0.211 nan 8.290 nan 0.000 0.682 193 T N 2.592 117.062 114.554 -0.140 0.000 2.738 193 T HA 0.323 4.425 4.350 -0.413 0.000 0.293 193 T C 0.156 174.827 174.700 -0.050 0.000 0.913 193 T CA -0.326 61.601 62.100 -0.288 0.000 1.103 193 T CB 0.477 68.929 68.868 -0.693 0.000 0.880 193 T HN 0.467 nan 8.240 nan 0.000 0.526 194 N N 3.583 122.338 118.700 0.090 0.000 2.458 194 N HA 0.045 4.537 4.740 -0.413 0.000 0.270 194 N C 0.958 176.618 175.510 0.251 0.000 1.102 194 N CA -0.505 52.662 53.050 0.196 0.000 0.967 194 N CB 0.978 39.590 38.487 0.209 0.000 1.078 194 N HN 0.397 nan 8.380 nan 0.000 0.471 195 L N 5.936 127.335 121.223 0.294 0.000 1.989 195 L HA -0.127 3.965 4.340 -0.413 0.000 0.211 195 L C 2.045 178.937 176.870 0.037 0.000 1.071 195 L CA 1.729 56.650 54.840 0.136 0.000 0.749 195 L CB -1.060 40.993 42.059 -0.008 0.000 0.890 195 L HN 0.716 nan 8.230 nan 0.000 0.431 196 F N -0.286 119.642 119.950 -0.037 0.000 2.115 196 F HA -0.296 3.984 4.527 -0.411 0.000 0.300 196 F C 1.935 177.680 175.800 -0.092 0.000 1.092 196 F CA 2.123 60.059 58.000 -0.107 0.000 1.245 196 F CB -0.639 38.266 39.000 -0.158 0.000 0.995 196 F HN 0.108 nan 8.300 nan 0.000 0.481 197 L N -0.594 120.290 121.223 -0.565 0.000 1.988 197 L HA -0.197 3.895 4.340 -0.413 0.000 0.207 197 L C 2.435 179.215 176.870 -0.152 0.000 1.071 197 L CA 1.317 55.870 54.840 -0.478 0.000 0.744 197 L CB -1.306 40.753 42.059 0.001 0.000 0.893 197 L HN 0.012 nan 8.230 nan 0.000 0.433 198 V N 0.479 120.407 119.914 0.024 0.000 2.255 198 V HA -0.324 3.548 4.120 -0.413 0.000 0.247 198 V C 2.885 179.083 176.094 0.174 0.000 1.051 198 V CA 1.883 64.258 62.300 0.125 0.000 1.018 198 V CB -1.289 30.673 31.823 0.231 0.000 0.641 198 V HN 0.494 nan 8.190 nan 0.000 0.445 199 A N 0.247 123.177 122.820 0.183 0.000 1.940 199 A HA -0.272 3.800 4.320 -0.413 0.000 0.221 199 A C 2.400 180.049 177.584 0.108 0.000 1.190 199 A CA 2.785 54.941 52.037 0.198 0.000 0.647 199 A CB -0.909 18.096 19.000 0.009 0.000 0.821 199 A HN 0.672 nan 8.150 nan 0.000 0.457 200 A N -1.343 121.459 122.820 -0.029 0.000 1.929 200 A HA -0.082 3.990 4.320 -0.413 0.000 0.216 200 A C 1.980 179.774 177.584 0.351 0.000 1.176 200 A CA 1.890 53.948 52.037 0.036 0.000 0.628 200 A CB -0.773 17.992 19.000 -0.391 0.000 0.816 200 A HN 0.878 nan 8.150 nan 0.000 0.444 201 H N -1.008 118.149 119.070 0.144 0.000 2.395 201 H HA -0.054 4.256 4.556 -0.410 0.000 0.299 201 H C 2.055 177.389 175.328 0.010 0.000 1.070 201 H CA 1.554 57.691 56.048 0.148 0.000 1.356 201 H CB 0.022 29.867 29.762 0.139 0.000 1.401 201 H HN 0.316 nan 8.280 nan 0.000 0.524 202 Q N 0.449 120.326 119.800 0.128 0.000 2.124 202 Q HA -0.111 3.981 4.340 -0.413 0.000 0.202 202 Q C 2.372 178.364 176.000 -0.013 0.000 0.977 202 Q CA 0.938 56.764 55.803 0.039 0.000 0.850 202 Q CB -0.052 28.663 28.738 -0.037 0.000 0.901 202 Q HN 0.577 nan 8.270 nan 0.000 0.429 203 I N 0.242 120.845 120.570 0.054 0.000 2.286 203 I HA -0.147 3.775 4.170 -0.413 0.000 0.248 203 I C 2.278 178.240 176.117 -0.258 0.000 1.115 203 I CA 1.317 62.624 61.300 0.012 0.000 1.392 203 I CB -1.761 36.349 38.000 0.183 0.000 1.065 203 I HN 0.161 nan 8.210 nan 0.000 0.418 204 G N 0.856 109.416 108.800 -0.401 0.000 2.491 204 G HA2 -0.281 3.431 3.960 -0.413 0.000 0.218 204 G HA3 -0.281 3.431 3.960 -0.413 0.000 0.218 204 G C 1.550 176.151 174.900 -0.499 0.000 1.180 204 G CA 0.931 45.536 45.100 -0.825 0.000 0.774 204 G HN 0.361 nan 8.290 nan 0.000 0.562 205 H N 1.049 119.935 119.070 -0.306 0.000 2.267 205 H HA -0.050 4.267 4.556 -0.398 0.000 0.297 205 H C 3.064 178.291 175.328 -0.168 0.000 1.080 205 H CA 1.563 57.452 56.048 -0.265 0.000 1.278 205 H CB -0.924 28.691 29.762 -0.246 0.000 1.365 205 H HN 0.298 nan 8.280 nan 0.000 0.489 206 S N 0.668 116.395 115.700 0.045 0.000 2.462 206 S HA -0.092 4.130 4.470 -0.413 0.000 0.243 206 S C 2.283 177.030 174.600 0.245 0.000 1.003 206 S CA 0.772 59.056 58.200 0.139 0.000 0.970 206 S CB -0.184 63.100 63.200 0.140 0.000 0.762 206 S HN 0.278 nan 8.310 nan 0.000 0.510 207 L N -0.821 120.447 121.223 0.075 0.000 2.357 207 L HA 0.299 4.391 4.340 -0.413 0.000 0.211 207 L C 1.808 178.738 176.870 0.099 0.000 1.075 207 L CA 0.695 55.653 54.840 0.195 0.000 0.830 207 L CB -0.033 42.032 42.059 0.010 0.000 0.996 207 L HN 0.496 nan 8.230 nan 0.000 0.467 208 G N -0.288 108.431 108.800 -0.136 0.000 2.834 208 G HA2 -0.054 3.658 3.960 -0.413 0.000 0.217 208 G HA3 -0.054 3.658 3.960 -0.413 0.000 0.217 208 G C -0.032 174.529 174.900 -0.564 0.000 0.974 208 G CA -0.687 44.225 45.100 -0.313 0.000 0.826 208 G HN 0.012 nan 8.290 nan 0.000 0.584 209 L N 1.304 122.261 121.223 -0.443 0.000 2.349 209 L HA 0.652 4.744 4.340 -0.413 0.000 0.275 209 L C 0.502 177.207 176.870 -0.275 0.000 1.115 209 L CA -0.539 54.046 54.840 -0.425 0.000 0.820 209 L CB 0.571 42.391 42.059 -0.397 0.000 1.135 209 L HN 0.049 nan 8.230 nan 0.000 0.445 210 F N -0.149 119.796 119.950 -0.007 0.000 2.461 210 F HA 0.380 4.627 4.527 -0.467 0.000 0.337 210 F C 0.716 176.544 175.800 0.046 0.000 1.079 210 F CA -0.822 57.169 58.000 -0.015 0.000 1.032 210 F CB 0.604 39.590 39.000 -0.024 0.000 1.327 210 F HN 0.388 nan 8.300 nan 0.000 0.491 211 H N -0.952 118.325 119.070 0.345 0.000 2.615 211 H HA 0.277 4.595 4.556 -0.397 0.000 0.363 211 H C -0.524 174.918 175.328 0.191 0.000 1.148 211 H CA -0.430 55.759 56.048 0.235 0.000 1.401 211 H CB 1.073 30.938 29.762 0.171 0.000 1.461 211 H HN 0.322 nan 8.280 nan 0.000 0.588 212 S N -0.139 115.770 115.700 0.348 0.000 2.608 212 S HA 0.455 4.677 4.470 -0.413 0.000 0.291 212 S C 0.599 175.375 174.600 0.293 0.000 1.146 212 S CA -0.367 58.002 58.200 0.282 0.000 1.043 212 S CB 1.195 64.567 63.200 0.288 0.000 1.037 212 S HN 0.771 nan 8.310 nan 0.000 0.520 213 A N 2.452 125.422 122.820 0.249 0.000 2.348 213 A HA 0.252 4.324 4.320 -0.413 0.000 0.224 213 A C 0.542 178.340 177.584 0.355 0.000 1.227 213 A CA -0.144 52.056 52.037 0.272 0.000 0.885 213 A CB -0.371 18.722 19.000 0.155 0.000 0.933 213 A HN 0.643 nan 8.150 nan 0.000 0.506 214 N N 0.311 119.183 118.700 0.286 0.000 2.411 214 N HA 0.091 4.583 4.740 -0.413 0.000 0.259 214 N C 0.879 176.265 175.510 -0.206 0.000 1.103 214 N CA 0.620 53.722 53.050 0.087 0.000 0.954 214 N CB 0.588 39.119 38.487 0.073 0.000 1.085 214 N HN 0.056 nan 8.380 nan 0.000 0.485 215 T N 2.698 116.985 114.554 -0.445 0.000 2.685 215 T HA -0.196 3.905 4.350 -0.413 0.000 0.268 215 T C 0.909 175.258 174.700 -0.584 0.000 1.034 215 T CA 1.700 63.318 62.100 -0.804 0.000 1.149 215 T CB -0.047 68.572 68.868 -0.414 0.000 0.860 215 T HN 0.591 nan 8.240 nan 0.000 0.449 216 E N 0.194 120.221 120.200 -0.288 0.000 2.481 216 E HA 0.330 4.432 4.350 -0.413 0.000 0.195 216 E C 0.591 177.151 176.600 -0.066 0.000 1.047 216 E CA 0.007 56.309 56.400 -0.164 0.000 0.867 216 E CB 0.089 29.729 29.700 -0.101 0.000 0.858 216 E HN 0.515 nan 8.360 nan 0.000 0.513 217 A N -0.099 122.710 122.820 -0.018 0.000 2.271 217 A HA 0.261 4.333 4.320 -0.413 0.000 0.288 217 A C 0.871 178.575 177.584 0.201 0.000 1.094 217 A CA -0.479 51.618 52.037 0.100 0.000 0.828 217 A CB 0.433 19.526 19.000 0.154 0.000 1.091 217 A HN 0.247 nan 8.150 nan 0.000 0.493 218 L N 0.451 121.811 121.223 0.229 0.000 2.056 218 L HA -0.031 4.061 4.340 -0.413 0.000 0.207 218 L C 1.696 178.852 176.870 0.476 0.000 1.078 218 L CA 1.784 56.820 54.840 0.326 0.000 0.749 218 L CB -0.355 41.903 42.059 0.331 0.000 0.901 218 L HN 0.637 nan 8.230 nan 0.000 0.433 219 M N -0.908 118.948 119.600 0.427 0.000 2.639 219 M HA 0.015 4.246 4.480 -0.413 0.000 0.220 219 M C -0.046 176.559 176.300 0.509 0.000 1.155 219 M CA -0.229 55.325 55.300 0.424 0.000 1.003 219 M CB -1.843 30.890 32.600 0.223 0.000 1.725 219 M HN 0.158 nan 8.290 nan 0.000 0.489 220 Y N 3.783 124.259 120.300 0.293 0.000 2.480 220 Y HA 0.058 4.363 4.550 -0.409 0.000 0.338 220 Y C -1.089 174.833 175.900 0.038 0.000 1.220 220 Y CA -0.922 57.270 58.100 0.153 0.000 1.430 220 Y CB 0.788 39.308 38.460 0.100 0.000 1.311 220 Y HN 0.084 nan 8.280 nan 0.000 0.575 221 P HA -0.097 nan 4.420 nan 0.000 0.223 221 P C -0.543 176.517 177.300 -0.399 0.000 1.151 221 P CA 1.303 63.919 63.100 -0.807 0.000 0.787 221 P CB 0.503 31.754 31.700 -0.749 0.000 0.788 222 L N -0.263 120.807 121.223 -0.254 0.000 2.325 222 L HA 0.347 4.438 4.340 -0.413 0.000 0.281 222 L C 0.237 177.200 176.870 0.154 0.000 1.004 222 L CA -1.439 53.396 54.840 -0.008 0.000 0.823 222 L CB 1.116 43.193 42.059 0.030 0.000 1.236 222 L HN -0.112 nan 8.230 nan 0.000 0.415 223 Y N 3.635 123.940 120.300 0.009 0.000 2.683 223 Y HA 0.101 4.403 4.550 -0.415 0.000 0.340 223 Y C -0.094 175.889 175.900 0.140 0.000 1.245 223 Y CA 0.314 58.436 58.100 0.036 0.000 1.485 223 Y CB 0.316 38.768 38.460 -0.014 0.000 1.328 223 Y HN 0.606 nan 8.280 nan 0.000 0.603 224 H N 2.191 120.748 119.070 -0.856 0.000 3.026 224 H HA 0.511 4.818 4.556 -0.415 0.000 0.352 224 H C -1.781 173.045 175.328 -0.836 0.000 1.090 224 H CA -0.771 54.899 56.048 -0.630 0.000 1.268 224 H CB 0.902 30.511 29.762 -0.255 0.000 1.816 224 H HN 0.527 nan 8.280 nan 0.000 0.518 225 S N 5.233 120.470 115.700 -0.772 0.000 2.489 225 S HA 0.364 4.586 4.470 -0.413 0.000 0.291 225 S C -0.340 174.034 174.600 -0.375 0.000 1.151 225 S CA -1.099 56.786 58.200 -0.526 0.000 1.082 225 S CB 1.079 64.183 63.200 -0.160 0.000 1.019 225 S HN 0.556 nan 8.310 nan 0.000 0.492 226 L N 3.245 124.306 121.223 -0.271 0.000 2.312 226 L HA 0.177 4.269 4.340 -0.413 0.000 0.287 226 L C 1.864 178.727 176.870 -0.012 0.000 1.091 226 L CA 0.150 54.927 54.840 -0.105 0.000 0.846 226 L CB 0.386 42.428 42.059 -0.028 0.000 1.219 226 L HN 0.906 nan 8.230 nan 0.000 0.439 227 T N 1.800 116.357 114.554 0.005 0.000 2.836 227 T HA -0.226 3.876 4.350 -0.413 0.000 0.268 227 T C 0.459 175.176 174.700 0.027 0.000 1.080 227 T CA 1.708 63.820 62.100 0.020 0.000 1.128 227 T CB -0.129 68.754 68.868 0.025 0.000 0.839 227 T HN 0.587 nan 8.240 nan 0.000 0.507 228 D N -0.196 120.226 120.400 0.036 0.000 2.323 228 D HA 0.239 4.631 4.640 -0.413 0.000 0.242 228 D C 0.923 177.264 176.300 0.068 0.000 1.347 228 D CA -0.460 53.566 54.000 0.043 0.000 0.988 228 D CB 0.230 41.051 40.800 0.036 0.000 1.314 228 D HN -0.070 nan 8.370 nan 0.000 0.564 229 L N 1.755 123.019 121.223 0.069 0.000 2.103 229 L HA -0.224 3.868 4.340 -0.413 0.000 0.215 229 L C 2.105 179.048 176.870 0.121 0.000 1.080 229 L CA 2.281 57.180 54.840 0.098 0.000 0.764 229 L CB -1.367 40.725 42.059 0.055 0.000 0.890 229 L HN 0.570 nan 8.230 nan 0.000 0.435 230 T N -0.972 113.625 114.554 0.072 0.000 2.622 230 T HA -0.226 3.876 4.350 -0.413 0.000 0.266 230 T C 1.130 175.895 174.700 0.108 0.000 1.047 230 T CA 0.715 62.854 62.100 0.066 0.000 1.159 230 T CB -0.559 68.328 68.868 0.031 0.000 0.863 230 T HN 0.201 nan 8.240 nan 0.000 0.422 231 R N 1.949 122.505 120.500 0.092 0.000 2.609 231 R HA 0.490 4.582 4.340 -0.413 0.000 0.271 231 R C -0.915 175.475 176.300 0.150 0.000 1.403 231 R CA -0.212 55.939 56.100 0.085 0.000 1.138 231 R CB -0.999 29.330 30.300 0.049 0.000 1.142 231 R HN 0.501 nan 8.270 nan 0.000 0.559 232 F N 1.716 121.688 119.950 0.037 0.000 2.557 232 F HA 0.589 4.866 4.527 -0.416 0.000 0.316 232 F C -0.930 174.897 175.800 0.045 0.000 1.141 232 F CA -0.775 57.262 58.000 0.063 0.000 0.922 232 F CB 1.302 40.392 39.000 0.150 0.000 1.194 232 F HN 0.118 nan 8.300 nan 0.000 0.443 233 R N 4.917 124.834 120.500 -0.973 0.000 2.710 233 R HA 0.442 4.534 4.340 -0.413 0.000 0.270 233 R C -1.729 174.082 176.300 -0.815 0.000 1.021 233 R CA -1.065 54.609 56.100 -0.711 0.000 0.889 233 R CB 2.183 32.314 30.300 -0.281 0.000 1.243 233 R HN 0.785 nan 8.270 nan 0.000 0.464 234 L N 1.949 122.891 121.223 -0.469 0.000 2.433 234 L HA 0.124 4.216 4.340 -0.413 0.000 0.284 234 L C 1.014 177.789 176.870 -0.158 0.000 1.120 234 L CA 0.105 54.765 54.840 -0.299 0.000 0.879 234 L CB 0.750 42.696 42.059 -0.188 0.000 1.232 234 L HN 0.586 nan 8.230 nan 0.000 0.454 235 S N 2.255 117.877 115.700 -0.130 0.000 2.553 235 S HA -0.178 4.044 4.470 -0.413 0.000 0.293 235 S C 0.982 175.581 174.600 -0.001 0.000 1.296 235 S CA -0.150 58.018 58.200 -0.053 0.000 1.046 235 S CB 0.687 63.879 63.200 -0.014 0.000 0.810 235 S HN 0.707 nan 8.310 nan 0.000 0.505 236 Q N 1.396 121.198 119.800 0.004 0.000 2.557 236 Q HA -0.028 4.064 4.340 -0.413 0.000 0.217 236 Q C 1.148 177.182 176.000 0.056 0.000 0.978 236 Q CA 1.176 56.997 55.803 0.029 0.000 0.950 236 Q CB -0.051 28.699 28.738 0.019 0.000 0.991 236 Q HN 0.794 nan 8.270 nan 0.000 0.533 237 D N -0.434 120.005 120.400 0.065 0.000 2.201 237 D HA -0.112 4.280 4.640 -0.413 0.000 0.209 237 D C 0.773 177.153 176.300 0.133 0.000 0.961 237 D CA 0.848 54.903 54.000 0.091 0.000 0.861 237 D CB 0.285 41.141 40.800 0.094 0.000 0.997 237 D HN 0.256 nan 8.370 nan 0.000 0.486 238 D N 0.286 120.784 120.400 0.163 0.000 2.144 238 D HA -0.084 4.308 4.640 -0.413 0.000 0.200 238 D C 2.311 178.791 176.300 0.301 0.000 0.978 238 D CA 0.462 54.624 54.000 0.269 0.000 0.833 238 D CB 0.029 41.006 40.800 0.296 0.000 0.961 238 D HN 0.349 nan 8.370 nan 0.000 0.470 239 I N 1.358 122.049 120.570 0.201 0.000 2.113 239 I HA -0.254 3.668 4.170 -0.413 0.000 0.238 239 I C 2.238 178.452 176.117 0.163 0.000 1.070 239 I CA 0.856 62.269 61.300 0.189 0.000 1.332 239 I CB -0.237 37.827 38.000 0.108 0.000 1.044 239 I HN -0.057 nan 8.210 nan 0.000 0.402 240 N N 1.111 119.881 118.700 0.117 0.000 2.025 240 N HA -0.157 4.335 4.740 -0.413 0.000 0.194 240 N C 1.957 177.521 175.510 0.089 0.000 1.044 240 N CA 1.817 54.922 53.050 0.091 0.000 0.851 240 N CB -0.950 37.579 38.487 0.069 0.000 1.036 240 N HN 0.463 nan 8.380 nan 0.000 0.422 241 G N 1.992 110.849 108.800 0.095 0.000 2.703 241 G HA2 -0.305 3.407 3.960 -0.413 0.000 0.222 241 G HA3 -0.305 3.407 3.960 -0.413 0.000 0.222 241 G C 1.588 176.511 174.900 0.039 0.000 1.183 241 G CA 1.269 46.413 45.100 0.074 0.000 0.775 241 G HN 0.347 nan 8.290 nan 0.000 0.615 242 I N 0.557 121.180 120.570 0.089 0.000 2.315 242 I HA -0.069 3.853 4.170 -0.413 0.000 0.248 242 I C 2.879 179.084 176.117 0.146 0.000 1.117 242 I CA 1.569 62.929 61.300 0.100 0.000 1.404 242 I CB -0.270 37.846 38.000 0.193 0.000 1.071 242 I HN 0.334 nan 8.210 nan 0.000 0.419 243 Q N -0.011 119.877 119.800 0.146 0.000 2.079 243 Q HA -0.150 3.942 4.340 -0.413 0.000 0.200 243 Q C 2.167 178.193 176.000 0.044 0.000 0.974 243 Q CA 1.835 57.711 55.803 0.122 0.000 0.840 243 Q CB -0.348 28.458 28.738 0.112 0.000 0.898 243 Q HN 0.646 nan 8.270 nan 0.000 0.430 244 S N 0.308 116.019 115.700 0.018 0.000 2.488 244 S HA -0.141 4.081 4.470 -0.413 0.000 0.246 244 S C 1.525 176.066 174.600 -0.099 0.000 0.992 244 S CA 0.914 59.102 58.200 -0.021 0.000 0.963 244 S CB -0.056 63.139 63.200 -0.008 0.000 0.754 244 S HN 0.145 nan 8.310 nan 0.000 0.519 245 L N -1.487 119.627 121.223 -0.181 0.000 2.500 245 L HA 0.399 4.491 4.340 -0.413 0.000 0.219 245 L C 1.104 177.579 176.870 -0.658 0.000 1.057 245 L CA 1.038 55.590 54.840 -0.479 0.000 0.854 245 L CB -0.203 41.423 42.059 -0.723 0.000 1.078 245 L HN 0.276 nan 8.230 nan 0.000 0.480 246 Y N -1.112 119.191 120.300 0.005 0.000 2.499 246 Y HA 0.610 4.910 4.550 -0.416 0.000 0.253 246 Y C 1.314 177.223 175.900 0.015 0.000 1.105 246 Y CA -0.139 57.965 58.100 0.008 0.000 1.240 246 Y CB 0.087 38.551 38.460 0.008 0.000 1.289 246 Y HN 0.031 nan 8.280 nan 0.000 0.534 247 G N 1.182 110.058 108.800 0.127 0.000 2.828 247 G HA2 -0.184 3.528 3.960 -0.413 0.000 0.463 247 G HA3 -0.184 3.528 3.960 -0.413 0.000 0.463 247 G C -3.036 171.931 174.900 0.111 0.000 1.394 247 G CA -1.221 43.935 45.100 0.093 0.000 0.862 247 G HN -0.020 nan 8.290 nan 0.000 0.540 248 P HA 0.317 nan 4.420 nan 0.000 0.274 248 P C -1.742 175.600 177.300 0.070 0.000 1.246 248 P CA -1.171 61.976 63.100 0.077 0.000 0.795 248 P CB 0.316 32.051 31.700 0.059 0.000 1.006 249 P HA -0.215 nan 4.420 nan 0.000 0.219 249 P C -1.168 176.158 177.300 0.043 0.000 1.158 249 P CA 2.679 65.811 63.100 0.055 0.000 0.895 249 P CB -1.980 29.751 31.700 0.051 0.000 0.792 250 P HA -0.238 nan 4.420 nan 0.000 0.225 250 P C 0.187 177.506 177.300 0.032 0.000 1.157 250 P CA 2.567 65.687 63.100 0.034 0.000 0.845 250 P CB -0.773 30.947 31.700 0.033 0.000 0.751 251 D N -8.595 111.823 120.400 0.031 0.000 3.074 251 D HA -0.088 4.304 4.640 -0.413 0.000 0.207 251 D C -2.257 174.053 176.300 0.017 0.000 1.006 251 D CA 0.037 54.053 54.000 0.027 0.000 0.976 251 D CB -2.978 37.844 40.800 0.035 0.000 1.052 251 D HN 0.169 nan 8.370 nan 0.000 0.448 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 63.107 63.100 0.011 0.000 0.800 252 P CB 0.000 31.718 31.700 0.030 0.000 0.726