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 2oto_1_C DATA FIRST_RESID 55 DATA SEQUENCE AANNPAIQNI RLRHENKDLK ARLENAXEVA GRDFKRAEEL EKAKQALEDQ DATA SEQUENCE RKDLETKLKE LQQDYDLAKE STSWDRQRLE KELEEKKEAL ELAIDQASRD DATA SEQUENCE YHRATALEKE LEEKKKALEL AIDQASQDYN RANVLEKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.585 177.584 0.002 0.000 1.274 55 A CA 0.000 52.038 52.037 0.002 0.000 0.836 55 A CB 0.000 19.002 19.000 0.002 0.000 0.831 56 A N 0.738 123.560 122.820 0.002 0.000 2.674 56 A HA 0.581 4.901 4.320 -0.000 0.000 0.274 56 A C -0.214 177.372 177.584 0.003 0.000 1.065 56 A CA 0.313 52.352 52.037 0.003 0.000 0.978 56 A CB -0.066 18.936 19.000 0.002 0.000 1.242 56 A HN 0.830 nan 8.150 nan 0.000 0.583 57 N N 1.326 120.028 118.700 0.003 0.000 2.732 57 N HA 0.287 5.027 4.740 -0.000 0.000 0.247 57 N C -1.632 173.881 175.510 0.004 0.000 1.305 57 N CA -0.332 52.720 53.050 0.004 0.000 0.762 57 N CB 0.768 39.257 38.487 0.003 0.000 1.361 57 N HN 0.160 nan 8.380 nan 0.000 0.545 58 N N 1.928 120.630 118.700 0.005 0.000 2.722 58 N HA 0.150 4.890 4.740 -0.000 0.000 0.242 58 N C -2.171 173.343 175.510 0.006 0.000 1.398 58 N CA -1.111 51.942 53.050 0.005 0.000 0.755 58 N CB 1.962 40.452 38.487 0.005 0.000 1.268 58 N HN 0.158 nan 8.380 nan 0.000 0.522 59 P HA -0.345 nan 4.420 nan 0.000 0.233 59 P C 1.267 178.571 177.300 0.007 0.000 1.141 59 P CA 2.092 65.195 63.100 0.005 0.000 0.951 59 P CB 0.264 31.965 31.700 0.003 0.000 0.778 60 A N -0.982 121.842 122.820 0.006 0.000 1.986 60 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 60 A C 2.138 179.730 177.584 0.013 0.000 1.171 60 A CA 1.722 53.764 52.037 0.008 0.000 0.640 60 A CB -1.613 17.391 19.000 0.007 0.000 0.811 60 A HN 0.261 nan 8.150 nan 0.000 0.451 61 I N -0.451 120.126 120.570 0.012 0.000 3.241 61 I HA -0.171 3.999 4.170 -0.000 0.000 0.280 61 I C 1.994 178.122 176.117 0.018 0.000 1.320 61 I CA 0.283 61.591 61.300 0.014 0.000 1.413 61 I CB -0.217 37.789 38.000 0.010 0.000 1.060 61 I HN 0.405 nan 8.210 nan 0.000 0.500 62 Q N 0.189 119.999 119.800 0.017 0.000 2.679 62 Q HA 0.144 4.484 4.340 -0.000 0.000 0.255 62 Q C 1.397 177.413 176.000 0.027 0.000 1.053 62 Q CA -0.039 55.775 55.803 0.019 0.000 0.620 62 Q CB -0.740 28.005 28.738 0.012 0.000 3.775 62 Q HN 0.156 nan 8.270 nan 0.000 0.446 63 N N 1.045 119.756 118.700 0.017 0.000 1.332 63 N HA -0.285 4.455 4.740 -0.000 0.000 0.107 63 N C 1.620 177.156 175.510 0.043 0.000 0.331 63 N CA 2.245 55.303 53.050 0.013 0.000 0.810 63 N CB -1.098 37.388 38.487 -0.001 0.000 0.574 63 N HN 0.294 nan 8.380 nan 0.000 1.426 64 I N 1.214 121.836 120.570 0.086 0.000 2.145 64 I HA -0.263 3.907 4.170 -0.000 0.000 0.244 64 I C 2.645 178.877 176.117 0.190 0.000 1.075 64 I CA 1.456 62.892 61.300 0.225 0.000 1.332 64 I CB -0.837 37.263 38.000 0.167 0.000 1.033 64 I HN 0.347 nan 8.210 nan 0.000 0.410 65 R N 0.659 121.214 120.500 0.092 0.000 2.066 65 R HA -0.091 4.248 4.340 -0.000 0.000 0.232 65 R C 1.833 178.172 176.300 0.065 0.000 1.131 65 R CA 1.115 57.254 56.100 0.065 0.000 0.955 65 R CB -0.078 30.243 30.300 0.035 0.000 0.851 65 R HN 0.305 nan 8.270 nan 0.000 0.432 66 L N 0.223 121.473 121.223 0.046 0.000 2.688 66 L HA 0.207 4.547 4.340 -0.000 0.000 0.234 66 L C 1.828 178.705 176.870 0.011 0.000 1.192 66 L CA 0.043 54.900 54.840 0.027 0.000 0.984 66 L CB 0.162 42.228 42.059 0.013 0.000 1.232 66 L HN 0.196 nan 8.230 nan 0.000 0.465 67 R N -2.118 118.384 120.500 0.003 0.000 2.646 67 R HA 0.053 4.392 4.340 -0.000 0.000 0.226 67 R C 1.826 178.059 176.300 -0.113 0.000 0.928 67 R CA -0.158 55.897 56.100 -0.076 0.000 1.010 67 R CB 0.385 30.611 30.300 -0.123 0.000 1.516 67 R HN 0.298 nan 8.270 nan 0.000 0.621 68 H N 0.892 119.962 119.070 -0.001 0.000 2.284 68 H HA -0.036 4.520 4.556 -0.000 0.000 0.304 68 H C 1.289 176.617 175.328 -0.001 0.000 1.069 68 H CA 1.511 57.559 56.048 -0.001 0.000 1.327 68 H CB 0.103 29.864 29.762 -0.001 0.000 1.387 68 H HN 0.276 nan 8.280 nan 0.000 0.498 69 E N 0.636 120.911 120.200 0.125 0.000 2.333 69 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 69 E C 1.964 178.586 176.600 0.036 0.000 1.010 69 E CA 0.487 56.925 56.400 0.063 0.000 0.841 69 E CB 0.089 29.816 29.700 0.045 0.000 0.757 69 E HN 0.355 nan 8.360 nan 0.000 0.508 70 N N 0.542 119.255 118.700 0.022 0.000 2.220 70 N HA -0.134 4.606 4.740 -0.000 0.000 0.182 70 N C 1.844 177.353 175.510 -0.001 0.000 1.023 70 N CA 0.815 53.865 53.050 0.001 0.000 0.856 70 N CB 0.044 38.521 38.487 -0.016 0.000 0.997 70 N HN 0.055 nan 8.380 nan 0.000 0.429 71 K N 0.916 121.312 120.400 -0.007 0.000 2.063 71 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 71 K C 1.340 177.955 176.600 0.025 0.000 1.048 71 K CA 1.552 57.840 56.287 0.001 0.000 0.928 71 K CB -0.068 32.428 32.500 -0.005 0.000 0.713 71 K HN 0.060 nan 8.250 nan 0.000 0.442 72 D N 0.537 120.963 120.400 0.044 0.000 2.205 72 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 72 D C 1.815 178.128 176.300 0.023 0.000 1.002 72 D CA 1.360 55.384 54.000 0.039 0.000 0.848 72 D CB -0.179 40.648 40.800 0.043 0.000 0.975 72 D HN 0.115 nan 8.370 nan 0.000 0.449 73 L N 0.476 121.709 121.223 0.017 0.000 2.131 73 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 73 L C 2.172 179.045 176.870 0.006 0.000 1.087 73 L CA 1.064 55.910 54.840 0.010 0.000 0.767 73 L CB -0.734 41.330 42.059 0.008 0.000 0.917 73 L HN -0.012 nan 8.230 nan 0.000 0.441 74 K N -0.656 119.746 120.400 0.004 0.000 2.442 74 K HA -0.155 4.165 4.320 -0.000 0.000 0.200 74 K C 1.859 178.461 176.600 0.002 0.000 1.045 74 K CA 1.022 57.309 56.287 0.001 0.000 0.937 74 K CB 0.094 32.592 32.500 -0.003 0.000 0.757 74 K HN 0.353 nan 8.250 nan 0.000 0.474 75 A N 0.500 123.324 122.820 0.006 0.000 1.884 75 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 75 A C 1.788 179.376 177.584 0.006 0.000 1.265 75 A CA 0.429 52.470 52.037 0.007 0.000 0.626 75 A CB -0.325 18.681 19.000 0.011 0.000 0.943 75 A HN 0.147 nan 8.150 nan 0.000 0.466 76 R N -0.870 119.634 120.500 0.008 0.000 2.189 76 R HA -0.267 4.073 4.340 -0.000 0.000 0.252 76 R C 2.040 178.342 176.300 0.004 0.000 1.134 76 R CA 2.047 58.151 56.100 0.006 0.000 0.954 76 R CB -0.958 29.346 30.300 0.007 0.000 0.890 76 R HN 0.487 nan 8.270 nan 0.000 0.443 77 L N 1.012 122.236 121.223 0.002 0.000 1.910 77 L HA -0.260 4.080 4.340 -0.000 0.000 0.221 77 L C 2.240 179.109 176.870 -0.001 0.000 1.084 77 L CA 2.532 57.371 54.840 -0.001 0.000 0.779 77 L CB -0.955 41.102 42.059 -0.003 0.000 0.888 77 L HN 0.246 nan 8.230 nan 0.000 0.432 78 E N 0.325 120.525 120.200 -0.001 0.000 2.598 78 E HA -0.392 3.957 4.350 -0.000 0.000 0.250 78 E C 1.557 178.157 176.600 0.000 0.000 1.037 78 E CA 2.896 59.296 56.400 -0.001 0.000 1.274 78 E CB -1.082 28.619 29.700 0.001 0.000 1.177 78 E HN 0.814 nan 8.360 nan 0.000 0.490 79 N N 0.799 119.501 118.700 0.003 0.000 2.349 79 N HA 0.090 4.830 4.740 -0.000 0.000 0.180 79 N C 0.901 176.414 175.510 0.006 0.000 1.024 79 N CA 0.928 53.981 53.050 0.005 0.000 0.869 79 N CB -1.062 37.429 38.487 0.007 0.000 1.022 79 N HN 0.427 nan 8.380 nan 0.000 0.433 83 V N 1.016 120.942 119.914 0.020 0.000 2.283 83 V HA -0.035 4.085 4.120 -0.000 0.000 0.239 83 V C 2.446 178.565 176.094 0.042 0.000 1.035 83 V CA 2.104 64.420 62.300 0.027 0.000 1.018 83 V CB -0.544 31.292 31.823 0.021 0.000 0.658 83 V HN 0.370 nan 8.190 nan 0.000 0.459 84 A N 0.651 123.493 122.820 0.037 0.000 1.948 84 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 84 A C 2.343 179.983 177.584 0.093 0.000 1.177 84 A CA 2.234 54.305 52.037 0.055 0.000 0.636 84 A CB -1.313 17.702 19.000 0.025 0.000 0.815 84 A HN 0.582 nan 8.150 nan 0.000 0.449 85 G N 0.130 108.962 108.800 0.054 0.000 2.418 85 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 85 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 85 G C 1.732 176.719 174.900 0.145 0.000 1.158 85 G CA 1.132 46.278 45.100 0.075 0.000 0.771 85 G HN 0.758 nan 8.290 nan 0.000 0.545 86 R N 0.157 120.714 120.500 0.094 0.000 2.075 86 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 86 R C 1.917 178.265 176.300 0.081 0.000 1.114 86 R CA 1.468 57.616 56.100 0.079 0.000 0.972 86 R CB -0.841 29.487 30.300 0.047 0.000 0.869 86 R HN 0.193 nan 8.270 nan 0.000 0.437 87 D N 0.308 120.758 120.400 0.084 0.000 2.149 87 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 87 D C 1.554 177.911 176.300 0.095 0.000 1.001 87 D CA 1.254 55.299 54.000 0.075 0.000 0.849 87 D CB -0.147 40.701 40.800 0.079 0.000 0.939 87 D HN 0.284 nan 8.370 nan 0.000 0.449 88 F N 1.313 121.263 119.950 0.000 0.000 2.098 88 F HA -0.028 4.499 4.527 -0.000 0.000 0.294 88 F C 2.464 178.264 175.800 0.000 0.000 1.107 88 F CA 1.264 59.265 58.000 0.000 0.000 1.234 88 F CB -0.183 38.817 39.000 0.000 0.000 1.002 88 F HN -0.215 nan 8.300 nan 0.000 0.472 89 K N -0.172 120.338 120.400 0.183 0.000 2.360 89 K HA -0.215 4.105 4.320 -0.000 0.000 0.201 89 K C 2.214 178.791 176.600 -0.038 0.000 1.046 89 K CA 1.017 57.349 56.287 0.075 0.000 0.940 89 K CB -0.022 32.543 32.500 0.108 0.000 0.748 89 K HN 0.179 nan 8.250 nan 0.000 0.465 90 R N -0.356 120.116 120.500 -0.047 0.000 2.057 90 R HA 0.048 4.388 4.340 -0.000 0.000 0.224 90 R C 2.113 178.341 176.300 -0.119 0.000 1.136 90 R CA 1.207 57.270 56.100 -0.061 0.000 0.968 90 R CB -0.262 30.020 30.300 -0.030 0.000 0.863 90 R HN 0.195 nan 8.270 nan 0.000 0.433 91 A N 1.198 123.911 122.820 -0.178 0.000 1.903 91 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 91 A C 1.848 179.269 177.584 -0.273 0.000 1.191 91 A CA 1.882 53.782 52.037 -0.229 0.000 0.638 91 A CB -0.503 18.320 19.000 -0.294 0.000 0.823 91 A HN 0.326 nan 8.150 nan 0.000 0.451 92 E N -0.342 119.623 120.200 -0.392 0.000 2.047 92 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 92 E C 1.926 178.435 176.600 -0.152 0.000 0.987 92 E CA 1.079 57.300 56.400 -0.298 0.000 0.799 92 E CB -0.539 28.962 29.700 -0.332 0.000 0.752 92 E HN 0.766 nan 8.360 nan 0.000 0.449 93 E N 0.253 120.381 120.200 -0.120 0.000 2.114 93 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 93 E C 2.039 178.601 176.600 -0.063 0.000 1.008 93 E CA 0.902 57.261 56.400 -0.069 0.000 0.810 93 E CB -0.015 29.655 29.700 -0.050 0.000 0.739 93 E HN 0.042 nan 8.360 nan 0.000 0.456 94 L N 0.531 121.708 121.223 -0.075 0.000 2.023 94 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 94 L C 2.320 179.155 176.870 -0.059 0.000 1.073 94 L CA 1.587 56.391 54.840 -0.060 0.000 0.745 94 L CB -0.654 41.370 42.059 -0.059 0.000 0.900 94 L HN 0.037 nan 8.230 nan 0.000 0.435 95 E N 0.468 120.621 120.200 -0.079 0.000 2.149 95 E HA -0.328 4.022 4.350 -0.000 0.000 0.215 95 E C 2.037 178.608 176.600 -0.048 0.000 1.055 95 E CA 2.211 58.569 56.400 -0.069 0.000 0.870 95 E CB -0.138 29.506 29.700 -0.093 0.000 0.764 95 E HN 0.393 nan 8.360 nan 0.000 0.463 96 K N -0.127 120.243 120.400 -0.048 0.000 2.001 96 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 96 K C 2.319 178.903 176.600 -0.026 0.000 1.050 96 K CA 1.550 57.817 56.287 -0.033 0.000 0.934 96 K CB -0.494 31.988 32.500 -0.030 0.000 0.718 96 K HN 0.268 nan 8.250 nan 0.000 0.443 97 A N 2.204 125.007 122.820 -0.028 0.000 1.873 97 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 97 A C 2.169 179.741 177.584 -0.020 0.000 1.193 97 A CA 2.226 54.249 52.037 -0.022 0.000 0.629 97 A CB -0.659 18.327 19.000 -0.023 0.000 0.826 97 A HN 0.376 nan 8.150 nan 0.000 0.447 98 K N -0.577 119.810 120.400 -0.023 0.000 2.015 98 K HA -0.320 3.999 4.320 -0.000 0.000 0.216 98 K C 2.310 178.900 176.600 -0.017 0.000 1.052 98 K CA 2.248 58.523 56.287 -0.020 0.000 0.937 98 K CB -0.331 32.155 32.500 -0.023 0.000 0.719 98 K HN 0.571 nan 8.250 nan 0.000 0.446 99 Q N -0.222 119.567 119.800 -0.018 0.000 2.050 99 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 99 Q C 1.986 177.979 176.000 -0.012 0.000 0.980 99 Q CA 1.803 57.598 55.803 -0.014 0.000 0.840 99 Q CB -0.305 28.424 28.738 -0.014 0.000 0.898 99 Q HN 0.495 nan 8.270 nan 0.000 0.424 100 A N 0.592 123.405 122.820 -0.012 0.000 1.884 100 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 100 A C 2.018 179.596 177.584 -0.009 0.000 1.197 100 A CA 1.679 53.710 52.037 -0.010 0.000 0.637 100 A CB -1.027 17.967 19.000 -0.011 0.000 0.827 100 A HN 0.490 nan 8.150 nan 0.000 0.450 101 L N -0.694 120.522 121.223 -0.011 0.000 1.943 101 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 101 L C 2.612 179.477 176.870 -0.009 0.000 1.074 101 L CA 2.406 57.240 54.840 -0.010 0.000 0.759 101 L CB -0.484 41.568 42.059 -0.011 0.000 0.888 101 L HN 0.467 nan 8.230 nan 0.000 0.433 102 E N 0.001 120.195 120.200 -0.009 0.000 2.136 102 E HA -0.314 4.036 4.350 -0.000 0.000 0.208 102 E C 1.869 178.465 176.600 -0.007 0.000 1.035 102 E CA 2.185 58.580 56.400 -0.008 0.000 0.838 102 E CB -0.325 29.370 29.700 -0.009 0.000 0.748 102 E HN 0.546 nan 8.360 nan 0.000 0.459 103 D N 0.028 120.424 120.400 -0.007 0.000 2.097 103 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 103 D C 1.893 178.190 176.300 -0.005 0.000 0.989 103 D CA 0.969 54.965 54.000 -0.005 0.000 0.827 103 D CB -0.516 40.281 40.800 -0.005 0.000 0.966 103 D HN 0.268 nan 8.370 nan 0.000 0.456 104 Q N 0.619 120.416 119.800 -0.005 0.000 2.173 104 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 104 Q C 2.109 178.106 176.000 -0.005 0.000 0.989 104 Q CA 1.336 57.136 55.803 -0.005 0.000 0.872 104 Q CB 0.046 28.781 28.738 -0.006 0.000 0.909 104 Q HN 0.119 nan 8.270 nan 0.000 0.420 105 R N 1.005 121.501 120.500 -0.006 0.000 2.051 105 R HA -0.074 4.266 4.340 -0.000 0.000 0.225 105 R C 2.294 178.591 176.300 -0.005 0.000 1.155 105 R CA 1.697 57.794 56.100 -0.006 0.000 0.945 105 R CB -0.655 29.641 30.300 -0.007 0.000 0.840 105 R HN 0.212 nan 8.270 nan 0.000 0.432 106 K N 1.064 121.461 120.400 -0.005 0.000 2.144 106 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 106 K C 1.727 178.325 176.600 -0.003 0.000 1.047 106 K CA 2.181 58.465 56.287 -0.004 0.000 0.927 106 K CB -0.467 32.031 32.500 -0.004 0.000 0.716 106 K HN 0.328 nan 8.250 nan 0.000 0.454 107 D N 0.850 121.248 120.400 -0.003 0.000 2.205 107 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 107 D C 2.038 178.337 176.300 -0.002 0.000 1.002 107 D CA 2.111 56.110 54.000 -0.002 0.000 0.848 107 D CB -0.275 40.524 40.800 -0.002 0.000 0.975 107 D HN 0.333 nan 8.370 nan 0.000 0.449 108 L N 0.285 121.506 121.223 -0.003 0.000 2.021 108 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 108 L C 2.779 179.646 176.870 -0.004 0.000 1.074 108 L CA 1.601 56.439 54.840 -0.004 0.000 0.760 108 L CB -0.785 41.271 42.059 -0.005 0.000 0.889 108 L HN 0.190 nan 8.230 nan 0.000 0.433 109 E N 0.497 120.694 120.200 -0.005 0.000 2.082 109 E HA -0.261 4.089 4.350 -0.000 0.000 0.215 109 E C 1.969 178.567 176.600 -0.003 0.000 1.048 109 E CA 2.794 59.191 56.400 -0.005 0.000 0.869 109 E CB -0.385 29.312 29.700 -0.004 0.000 0.773 109 E HN 0.401 nan 8.360 nan 0.000 0.466 110 T N 0.227 114.780 114.554 -0.001 0.000 2.720 110 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 110 T C 1.876 176.577 174.700 0.002 0.000 1.037 110 T CA 1.646 63.746 62.100 0.000 0.000 1.144 110 T CB -0.331 68.538 68.868 0.001 0.000 0.864 110 T HN 0.191 nan 8.240 nan 0.000 0.444 111 K N 0.709 121.110 120.400 0.001 0.000 2.026 111 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 111 K C 2.305 178.907 176.600 0.003 0.000 1.048 111 K CA 1.076 57.365 56.287 0.003 0.000 0.929 111 K CB -0.353 32.148 32.500 0.001 0.000 0.713 111 K HN 0.291 nan 8.250 nan 0.000 0.439 112 L N 1.216 122.439 121.223 -0.000 0.000 1.994 112 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 112 L C 2.480 179.350 176.870 0.000 0.000 1.071 112 L CA 1.651 56.489 54.840 -0.003 0.000 0.745 112 L CB -0.377 41.675 42.059 -0.011 0.000 0.892 112 L HN 0.124 nan 8.230 nan 0.000 0.431 113 K N -0.131 120.270 120.400 0.001 0.000 2.113 113 K HA -0.302 4.017 4.320 -0.000 0.000 0.208 113 K C 2.019 178.628 176.600 0.015 0.000 1.047 113 K CA 2.137 58.427 56.287 0.005 0.000 0.928 113 K CB -0.109 32.394 32.500 0.004 0.000 0.716 113 K HN 0.486 nan 8.250 nan 0.000 0.446 114 E N 0.277 120.486 120.200 0.014 0.000 2.110 114 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 114 E C 1.980 178.598 176.600 0.030 0.000 0.988 114 E CA 0.944 57.355 56.400 0.019 0.000 0.804 114 E CB -0.001 29.707 29.700 0.014 0.000 0.745 114 E HN 0.193 nan 8.360 nan 0.000 0.458 115 L N 0.653 121.893 121.223 0.029 0.000 2.156 115 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 115 L C 2.258 179.172 176.870 0.072 0.000 1.095 115 L CA 1.387 56.254 54.840 0.045 0.000 0.770 115 L CB -0.292 41.785 42.059 0.030 0.000 0.914 115 L HN 0.079 nan 8.230 nan 0.000 0.439 116 Q N -0.083 119.744 119.800 0.046 0.000 2.045 116 Q HA -0.318 4.022 4.340 -0.000 0.000 0.206 116 Q C 2.302 178.382 176.000 0.133 0.000 0.991 116 Q CA 2.489 58.332 55.803 0.065 0.000 0.851 116 Q CB -0.475 28.276 28.738 0.021 0.000 0.911 116 Q HN 0.653 nan 8.270 nan 0.000 0.418 117 Q N -0.396 119.453 119.800 0.081 0.000 2.062 117 Q HA -0.255 4.085 4.340 -0.000 0.000 0.209 117 Q C 1.406 177.451 176.000 0.074 0.000 0.996 117 Q CA 2.149 57.993 55.803 0.069 0.000 0.859 117 Q CB -0.232 28.529 28.738 0.039 0.000 0.920 117 Q HN 0.471 nan 8.270 nan 0.000 0.415 118 D N -0.833 119.611 120.400 0.074 0.000 2.126 118 D HA -0.220 4.420 4.640 -0.000 0.000 0.190 118 D C 1.543 177.894 176.300 0.085 0.000 1.001 118 D CA 1.752 55.791 54.000 0.066 0.000 0.841 118 D CB -0.501 40.340 40.800 0.068 0.000 0.949 118 D HN 0.458 nan 8.370 nan 0.000 0.446 119 Y N 1.181 121.484 120.300 0.005 0.000 2.092 119 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 119 Y C 2.008 177.914 175.900 0.009 0.000 1.126 119 Y CA 1.633 59.737 58.100 0.008 0.000 1.111 119 Y CB -0.291 38.173 38.460 0.007 0.000 0.987 119 Y HN -0.189 nan 8.280 nan 0.000 0.489 120 D N 0.481 121.093 120.400 0.353 0.000 2.218 120 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 120 D C 1.993 178.287 176.300 -0.010 0.000 1.007 120 D CA 1.648 55.758 54.000 0.182 0.000 0.879 120 D CB -0.340 40.553 40.800 0.155 0.000 0.918 120 D HN 0.429 nan 8.370 nan 0.000 0.449 121 L N 0.242 121.454 121.223 -0.018 0.000 2.034 121 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 121 L C 2.257 179.064 176.870 -0.105 0.000 1.074 121 L CA 1.925 56.738 54.840 -0.046 0.000 0.748 121 L CB -1.026 41.021 42.059 -0.019 0.000 0.905 121 L HN -0.001 nan 8.230 nan 0.000 0.439 122 A N 0.135 122.868 122.820 -0.144 0.000 1.881 122 A HA -0.413 3.907 4.320 -0.000 0.000 0.219 122 A C 2.247 179.700 177.584 -0.218 0.000 1.215 122 A CA 2.766 54.698 52.037 -0.175 0.000 0.648 122 A CB -1.007 17.865 19.000 -0.213 0.000 0.832 122 A HN 0.552 nan 8.150 nan 0.000 0.455 123 K N -0.290 119.869 120.400 -0.401 0.000 2.008 123 K HA -0.332 3.987 4.320 -0.000 0.000 0.231 123 K C 1.817 178.347 176.600 -0.117 0.000 1.031 123 K CA 2.833 58.939 56.287 -0.301 0.000 0.995 123 K CB -0.783 31.538 32.500 -0.298 0.000 0.747 123 K HN 0.488 nan 8.250 nan 0.000 0.447 124 E N -0.158 119.995 120.200 -0.077 0.000 2.023 124 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 124 E C 2.141 178.748 176.600 0.013 0.000 1.003 124 E CA 1.901 58.288 56.400 -0.021 0.000 0.809 124 E CB -0.795 28.888 29.700 -0.028 0.000 0.755 124 E HN 0.404 nan 8.360 nan 0.000 0.449 125 S N -1.131 114.564 115.700 -0.009 0.000 2.372 125 S HA -0.280 4.190 4.470 -0.000 0.000 0.227 125 S C 2.141 176.799 174.600 0.097 0.000 1.044 125 S CA 2.189 60.409 58.200 0.033 0.000 1.050 125 S CB -0.954 62.246 63.200 -0.001 0.000 0.901 125 S HN 0.534 nan 8.310 nan 0.000 0.447 126 T N 0.538 115.111 114.554 0.030 0.000 2.652 126 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 126 T C 1.989 176.727 174.700 0.063 0.000 1.039 126 T CA 2.131 64.249 62.100 0.030 0.000 1.153 126 T CB -0.805 68.046 68.868 -0.028 0.000 0.863 126 T HN 0.510 nan 8.240 nan 0.000 0.428 127 S N 0.279 116.014 115.700 0.058 0.000 2.399 127 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 127 S C 1.496 176.178 174.600 0.137 0.000 1.063 127 S CA 1.639 59.885 58.200 0.077 0.000 1.070 127 S CB -0.841 62.405 63.200 0.077 0.000 0.904 127 S HN 0.737 nan 8.310 nan 0.000 0.456 128 W N 2.161 123.444 121.300 -0.028 0.000 2.424 128 W HA -0.166 4.494 4.660 -0.000 0.000 0.264 128 W C 1.747 178.255 176.519 -0.019 0.000 1.229 128 W CA 1.331 58.663 57.345 -0.022 0.000 1.208 128 W CB -0.142 29.305 29.460 -0.022 0.000 1.127 128 W HN 0.358 nan 8.180 nan 0.000 0.588 129 D N 0.347 120.728 120.400 -0.031 0.000 2.091 129 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 129 D C 2.183 178.398 176.300 -0.142 0.000 0.980 129 D CA 1.278 55.221 54.000 -0.096 0.000 0.831 129 D CB -0.050 40.735 40.800 -0.025 0.000 0.987 129 D HN -0.024 nan 8.370 nan 0.000 0.460 130 R N 0.456 120.899 120.500 -0.094 0.000 2.081 130 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 130 R C 2.460 178.676 176.300 -0.140 0.000 1.131 130 R CA 0.890 56.934 56.100 -0.092 0.000 0.960 130 R CB -0.743 29.527 30.300 -0.050 0.000 0.856 130 R HN 0.496 nan 8.270 nan 0.000 0.436 131 Q N -0.076 119.614 119.800 -0.182 0.000 1.990 131 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 131 Q C 2.229 178.004 176.000 -0.374 0.000 0.980 131 Q CA 1.229 56.892 55.803 -0.233 0.000 0.832 131 Q CB -0.197 28.424 28.738 -0.194 0.000 0.897 131 Q HN 0.034 nan 8.270 nan 0.000 0.427 132 R N 1.023 121.134 120.500 -0.648 0.000 2.113 132 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 132 R C 2.054 178.162 176.300 -0.320 0.000 1.142 132 R CA 1.385 57.110 56.100 -0.625 0.000 0.953 132 R CB -0.877 28.951 30.300 -0.788 0.000 0.860 132 R HN 0.252 nan 8.270 nan 0.000 0.438 133 L N 0.747 121.820 121.223 -0.249 0.000 1.955 133 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 133 L C 2.281 179.077 176.870 -0.123 0.000 1.072 133 L CA 2.526 57.275 54.840 -0.152 0.000 0.755 133 L CB -0.865 41.124 42.059 -0.117 0.000 0.888 133 L HN 0.442 nan 8.230 nan 0.000 0.432 134 E N -0.413 119.718 120.200 -0.116 0.000 2.068 134 E HA -0.379 3.971 4.350 -0.000 0.000 0.207 134 E C 2.315 178.863 176.600 -0.087 0.000 1.032 134 E CA 2.340 58.688 56.400 -0.087 0.000 0.839 134 E CB -0.298 29.355 29.700 -0.078 0.000 0.758 134 E HN 0.463 nan 8.360 nan 0.000 0.457 135 K N 0.163 120.494 120.400 -0.115 0.000 2.020 135 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 135 K C 2.165 178.716 176.600 -0.083 0.000 1.050 135 K CA 1.943 58.170 56.287 -0.099 0.000 0.929 135 K CB -0.139 32.282 32.500 -0.132 0.000 0.714 135 K HN 0.004 nan 8.250 nan 0.000 0.443 136 E N 0.400 120.541 120.200 -0.099 0.000 2.216 136 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 136 E C 1.734 178.300 176.600 -0.058 0.000 0.988 136 E CA 0.422 56.777 56.400 -0.074 0.000 0.834 136 E CB -0.057 29.592 29.700 -0.084 0.000 0.772 136 E HN 0.270 nan 8.360 nan 0.000 0.479 137 L N 0.857 122.043 121.223 -0.061 0.000 2.156 137 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 137 L C 2.113 178.959 176.870 -0.039 0.000 1.095 137 L CA 1.782 56.593 54.840 -0.047 0.000 0.770 137 L CB -0.429 41.600 42.059 -0.049 0.000 0.914 137 L HN 0.229 nan 8.230 nan 0.000 0.439 138 E N -0.836 119.339 120.200 -0.042 0.000 2.072 138 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 138 E C 1.750 178.334 176.600 -0.027 0.000 0.985 138 E CA 0.954 57.335 56.400 -0.032 0.000 0.801 138 E CB 0.133 29.813 29.700 -0.033 0.000 0.750 138 E HN 0.451 nan 8.360 nan 0.000 0.452 139 E N 0.880 121.062 120.200 -0.029 0.000 2.110 139 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 139 E C 1.905 178.493 176.600 -0.020 0.000 0.988 139 E CA 0.859 57.245 56.400 -0.023 0.000 0.804 139 E CB -0.201 29.484 29.700 -0.024 0.000 0.745 139 E HN 0.277 nan 8.360 nan 0.000 0.458 140 K N 1.273 121.659 120.400 -0.023 0.000 2.025 140 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 140 K C 2.085 178.674 176.600 -0.018 0.000 1.049 140 K CA 1.092 57.367 56.287 -0.021 0.000 0.933 140 K CB 0.083 32.569 32.500 -0.023 0.000 0.714 140 K HN -0.091 nan 8.250 nan 0.000 0.438 141 K N 0.695 121.083 120.400 -0.020 0.000 2.057 141 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 141 K C 2.117 178.709 176.600 -0.014 0.000 1.049 141 K CA 1.183 57.460 56.287 -0.017 0.000 0.931 141 K CB -0.094 32.395 32.500 -0.018 0.000 0.714 141 K HN 0.237 nan 8.250 nan 0.000 0.440 142 E N 1.034 121.226 120.200 -0.014 0.000 2.026 142 E HA -0.224 4.126 4.350 -0.000 0.000 0.206 142 E C 1.594 178.188 176.600 -0.009 0.000 1.028 142 E CA 1.979 58.372 56.400 -0.011 0.000 0.845 142 E CB -0.162 29.532 29.700 -0.011 0.000 0.772 142 E HN 0.266 nan 8.360 nan 0.000 0.462 143 A N 0.403 123.217 122.820 -0.009 0.000 2.238 143 A HA -0.007 4.313 4.320 -0.000 0.000 0.208 143 A C 1.925 179.504 177.584 -0.009 0.000 1.177 143 A CA 0.289 52.321 52.037 -0.008 0.000 0.804 143 A CB -0.201 18.795 19.000 -0.007 0.000 0.823 143 A HN 0.308 nan 8.150 nan 0.000 0.482 144 L N -0.429 120.787 121.223 -0.012 0.000 2.313 144 L HA 0.052 4.392 4.340 -0.000 0.000 0.214 144 L C 1.887 178.749 176.870 -0.013 0.000 1.119 144 L CA 1.883 56.715 54.840 -0.013 0.000 0.809 144 L CB -0.344 41.706 42.059 -0.015 0.000 0.933 144 L HN 0.578 nan 8.230 nan 0.000 0.449 145 E N -1.119 119.074 120.200 -0.011 0.000 2.075 145 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 145 E C 2.104 178.700 176.600 -0.007 0.000 0.969 145 E CA 0.474 56.868 56.400 -0.010 0.000 0.815 145 E CB -0.044 29.651 29.700 -0.008 0.000 0.776 145 E HN 0.357 nan 8.360 nan 0.000 0.457 146 L N 0.856 122.076 121.223 -0.005 0.000 2.187 146 L HA -0.152 4.187 4.340 -0.000 0.000 0.213 146 L C 2.094 178.963 176.870 -0.001 0.000 1.100 146 L CA 1.773 56.613 54.840 -0.001 0.000 0.765 146 L CB -0.207 41.852 42.059 -0.001 0.000 0.904 146 L HN 0.173 nan 8.230 nan 0.000 0.437 147 A N -0.637 122.180 122.820 -0.005 0.000 1.898 147 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 147 A C 2.167 179.744 177.584 -0.012 0.000 1.183 147 A CA 1.403 53.436 52.037 -0.007 0.000 0.622 147 A CB -0.641 18.354 19.000 -0.009 0.000 0.824 147 A HN 0.425 nan 8.150 nan 0.000 0.444 148 I N 0.223 120.783 120.570 -0.016 0.000 2.335 148 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 148 I C 1.806 177.909 176.117 -0.023 0.000 1.129 148 I CA 1.329 62.613 61.300 -0.026 0.000 1.402 148 I CB -0.456 37.527 38.000 -0.027 0.000 1.069 148 I HN 0.238 nan 8.210 nan 0.000 0.424 149 D N 0.466 120.862 120.400 -0.007 0.000 2.088 149 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 149 D C 2.080 178.385 176.300 0.008 0.000 0.992 149 D CA 1.271 55.276 54.000 0.008 0.000 0.831 149 D CB -0.413 40.396 40.800 0.016 0.000 0.973 149 D HN 0.195 nan 8.370 nan 0.000 0.447 150 Q N 0.764 120.568 119.800 0.007 0.000 2.112 150 Q HA -0.157 4.182 4.340 -0.000 0.000 0.206 150 Q C 1.924 177.926 176.000 0.004 0.000 0.987 150 Q CA 2.143 57.952 55.803 0.011 0.000 0.858 150 Q CB -0.660 28.083 28.738 0.008 0.000 0.905 150 Q HN 0.236 nan 8.270 nan 0.000 0.420 151 A N -0.648 122.167 122.820 -0.009 0.000 1.884 151 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 151 A C 2.298 179.869 177.584 -0.022 0.000 1.197 151 A CA 2.459 54.487 52.037 -0.014 0.000 0.637 151 A CB -0.969 18.007 19.000 -0.041 0.000 0.827 151 A HN 0.492 nan 8.150 nan 0.000 0.450 152 S N -1.004 114.650 115.700 -0.077 0.000 2.362 152 S HA -0.064 4.405 4.470 -0.000 0.000 0.221 152 S C 2.007 176.473 174.600 -0.223 0.000 1.032 152 S CA 0.721 58.796 58.200 -0.209 0.000 0.973 152 S CB -0.386 62.699 63.200 -0.190 0.000 0.849 152 S HN 0.613 nan 8.310 nan 0.000 0.465 153 R N 1.367 121.866 120.500 -0.001 0.000 2.249 153 R HA -0.135 4.205 4.340 -0.000 0.000 0.230 153 R C 0.293 176.638 176.300 0.074 0.000 1.121 153 R CA 1.370 57.536 56.100 0.110 0.000 0.997 153 R CB -0.344 30.008 30.300 0.087 0.000 0.867 153 R HN 0.303 nan 8.270 nan 0.000 0.465 154 D N -1.440 118.976 120.400 0.027 0.000 2.423 154 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 154 D C 1.067 177.373 176.300 0.010 0.000 1.060 154 D CA 0.252 54.267 54.000 0.025 0.000 0.872 154 D CB -0.164 40.649 40.800 0.022 0.000 1.012 154 D HN 0.213 nan 8.370 nan 0.000 0.503 155 Y N 0.885 121.090 120.300 -0.157 0.000 2.632 155 Y HA -0.127 4.423 4.550 -0.000 0.000 0.301 155 Y C 1.683 177.455 175.900 -0.213 0.000 1.172 155 Y CA 1.280 59.265 58.100 -0.192 0.000 1.328 155 Y CB 0.098 38.414 38.460 -0.239 0.000 1.016 155 Y HN 0.040 nan 8.280 nan 0.000 0.529 156 H N -1.644 117.477 119.070 0.085 0.000 2.368 156 H HA 0.102 4.658 4.556 -0.000 0.000 0.311 156 H C 2.160 177.473 175.328 -0.026 0.000 1.042 156 H CA 0.938 57.003 56.048 0.029 0.000 1.377 156 H CB -0.387 29.409 29.762 0.057 0.000 1.473 156 H HN 0.086 nan 8.280 nan 0.000 0.593 157 R N 1.789 122.361 120.500 0.120 0.000 2.165 157 R HA -0.169 4.171 4.340 -0.000 0.000 0.254 157 R C 2.196 178.496 176.300 0.000 0.000 1.153 157 R CA 1.932 58.061 56.100 0.049 0.000 0.971 157 R CB -0.852 29.470 30.300 0.036 0.000 0.878 157 R HN 0.335 nan 8.270 nan 0.000 0.449 158 A N -1.651 121.144 122.820 -0.042 0.000 1.898 158 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 158 A C 2.169 179.695 177.584 -0.098 0.000 1.183 158 A CA 1.718 53.708 52.037 -0.078 0.000 0.622 158 A CB -0.824 18.108 19.000 -0.113 0.000 0.824 158 A HN 0.468 nan 8.150 nan 0.000 0.444 159 T N 0.769 115.240 114.554 -0.138 0.000 2.737 159 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 159 T C 2.132 176.802 174.700 -0.049 0.000 1.040 159 T CA 1.647 63.676 62.100 -0.119 0.000 1.142 159 T CB -0.445 68.358 68.868 -0.109 0.000 0.861 159 T HN 0.579 nan 8.240 nan 0.000 0.456 160 A N 1.341 124.148 122.820 -0.021 0.000 1.873 160 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 160 A C 2.270 179.844 177.584 -0.016 0.000 1.186 160 A CA 1.054 53.085 52.037 -0.009 0.000 0.616 160 A CB -0.751 18.252 19.000 0.005 0.000 0.823 160 A HN 0.490 nan 8.150 nan 0.000 0.442 161 L N -0.802 120.409 121.223 -0.021 0.000 2.376 161 L HA -0.107 4.233 4.340 -0.000 0.000 0.219 161 L C 2.377 179.231 176.870 -0.026 0.000 1.133 161 L CA 0.897 55.725 54.840 -0.021 0.000 0.816 161 L CB -0.478 41.569 42.059 -0.020 0.000 0.933 161 L HN 0.497 nan 8.230 nan 0.000 0.449 162 E N 0.389 120.567 120.200 -0.037 0.000 2.072 162 E HA -0.223 4.127 4.350 -0.000 0.000 0.190 162 E C 2.104 178.687 176.600 -0.027 0.000 0.982 162 E CA 0.790 57.166 56.400 -0.038 0.000 0.803 162 E CB 0.143 29.809 29.700 -0.057 0.000 0.755 162 E HN 0.319 nan 8.360 nan 0.000 0.453 163 K N 1.330 121.716 120.400 -0.024 0.000 2.026 163 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 163 K C 2.116 178.708 176.600 -0.013 0.000 1.048 163 K CA 1.720 57.997 56.287 -0.016 0.000 0.929 163 K CB -0.009 32.483 32.500 -0.013 0.000 0.713 163 K HN -0.117 nan 8.250 nan 0.000 0.439 164 E N 0.729 120.921 120.200 -0.014 0.000 2.169 164 E HA -0.231 4.118 4.350 -0.000 0.000 0.202 164 E C 1.695 178.288 176.600 -0.011 0.000 1.016 164 E CA 1.475 57.868 56.400 -0.011 0.000 0.817 164 E CB -0.269 29.424 29.700 -0.011 0.000 0.736 164 E HN 0.261 nan 8.360 nan 0.000 0.462 165 L N 0.656 121.871 121.223 -0.013 0.000 1.948 165 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 165 L C 2.424 179.288 176.870 -0.011 0.000 1.074 165 L CA 2.022 56.855 54.840 -0.013 0.000 0.753 165 L CB -1.390 40.659 42.059 -0.015 0.000 0.888 165 L HN 0.147 nan 8.230 nan 0.000 0.432 166 E N 0.112 120.305 120.200 -0.012 0.000 2.172 166 E HA -0.284 4.066 4.350 -0.000 0.000 0.213 166 E C 1.979 178.574 176.600 -0.008 0.000 1.051 166 E CA 1.901 58.295 56.400 -0.010 0.000 0.860 166 E CB -0.126 29.568 29.700 -0.010 0.000 0.755 166 E HN 0.542 nan 8.360 nan 0.000 0.462 167 E N -0.115 120.080 120.200 -0.008 0.000 2.007 167 E HA -0.198 4.152 4.350 -0.000 0.000 0.203 167 E C 1.854 178.450 176.600 -0.006 0.000 1.020 167 E CA 1.732 58.128 56.400 -0.006 0.000 0.845 167 E CB -0.224 29.473 29.700 -0.006 0.000 0.779 167 E HN 0.140 nan 8.360 nan 0.000 0.466 168 K N 0.772 121.168 120.400 -0.006 0.000 2.551 168 K HA 0.008 4.328 4.320 -0.000 0.000 0.192 168 K C 1.639 178.236 176.600 -0.006 0.000 1.027 168 K CA 0.232 56.515 56.287 -0.006 0.000 1.059 168 K CB 0.176 32.672 32.500 -0.005 0.000 0.831 168 K HN 0.046 nan 8.250 nan 0.000 0.508 169 K N 0.891 121.287 120.400 -0.007 0.000 2.021 169 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 169 K C 1.846 178.443 176.600 -0.006 0.000 1.047 169 K CA 1.143 57.426 56.287 -0.007 0.000 0.943 169 K CB 0.086 32.581 32.500 -0.008 0.000 0.725 169 K HN -0.052 nan 8.250 nan 0.000 0.439 170 K N 0.712 121.109 120.400 -0.006 0.000 2.097 170 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 170 K C 1.992 178.590 176.600 -0.004 0.000 1.050 170 K CA 1.055 57.340 56.287 -0.005 0.000 0.938 170 K CB -0.085 32.413 32.500 -0.004 0.000 0.718 170 K HN 0.139 nan 8.250 nan 0.000 0.442 171 A N 0.935 123.753 122.820 -0.004 0.000 1.948 171 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 171 A C 1.984 179.566 177.584 -0.003 0.000 1.177 171 A CA 1.489 53.525 52.037 -0.003 0.000 0.636 171 A CB -0.676 18.322 19.000 -0.003 0.000 0.815 171 A HN 0.249 nan 8.150 nan 0.000 0.449 172 L N -1.381 119.839 121.223 -0.004 0.000 2.217 172 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 172 L C 2.482 179.349 176.870 -0.005 0.000 1.107 172 L CA 1.297 56.134 54.840 -0.005 0.000 0.783 172 L CB -0.390 41.666 42.059 -0.006 0.000 0.919 172 L HN 0.511 nan 8.230 nan 0.000 0.442 173 E N 0.639 120.836 120.200 -0.005 0.000 2.110 173 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 173 E C 2.138 178.736 176.600 -0.003 0.000 0.988 173 E CA 1.354 57.751 56.400 -0.005 0.000 0.804 173 E CB -0.024 29.673 29.700 -0.004 0.000 0.745 173 E HN 0.438 nan 8.360 nan 0.000 0.458 174 L N 0.251 121.473 121.223 -0.002 0.000 1.956 174 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 174 L C 2.354 179.225 176.870 0.001 0.000 1.073 174 L CA 2.589 57.429 54.840 0.000 0.000 0.762 174 L CB -1.334 40.725 42.059 0.001 0.000 0.889 174 L HN 0.025 nan 8.230 nan 0.000 0.433 175 A N 0.290 123.110 122.820 0.001 0.000 1.873 175 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 175 A C 2.336 179.920 177.584 0.001 0.000 1.193 175 A CA 2.710 54.749 52.037 0.002 0.000 0.629 175 A CB -1.286 17.715 19.000 0.001 0.000 0.826 175 A HN 0.638 nan 8.150 nan 0.000 0.447 176 I N 0.141 120.707 120.570 -0.005 0.000 2.141 176 I HA -0.422 3.748 4.170 -0.000 0.000 0.243 176 I C 2.074 178.187 176.117 -0.006 0.000 1.035 176 I CA 2.099 63.392 61.300 -0.011 0.000 1.302 176 I CB -0.616 37.376 38.000 -0.013 0.000 1.006 176 I HN 0.455 nan 8.210 nan 0.000 0.413 177 D N -0.160 120.240 120.400 -0.001 0.000 2.128 177 D HA -0.173 4.467 4.640 -0.000 0.000 0.213 177 D C 1.908 178.216 176.300 0.013 0.000 0.983 177 D CA 0.816 54.819 54.000 0.005 0.000 0.889 177 D CB -0.902 39.901 40.800 0.004 0.000 1.018 177 D HN 0.200 nan 8.370 nan 0.000 0.448 178 Q N 1.195 121.002 119.800 0.012 0.000 2.146 178 Q HA -0.296 4.044 4.340 -0.000 0.000 0.217 178 Q C 1.878 177.892 176.000 0.024 0.000 1.023 178 Q CA 2.827 58.639 55.803 0.015 0.000 0.903 178 Q CB -0.693 28.052 28.738 0.011 0.000 0.990 178 Q HN 0.325 nan 8.270 nan 0.000 0.413 179 A N -0.883 121.951 122.820 0.023 0.000 1.824 179 A HA -0.218 4.101 4.320 -0.000 0.000 0.215 179 A C 2.259 179.878 177.584 0.058 0.000 1.209 179 A CA 2.091 54.151 52.037 0.037 0.000 0.614 179 A CB -1.316 17.700 19.000 0.026 0.000 0.852 179 A HN 0.470 nan 8.150 nan 0.000 0.447 180 S N -0.723 115.001 115.700 0.041 0.000 2.426 180 S HA -0.410 4.060 4.470 -0.000 0.000 0.253 180 S C 2.061 176.716 174.600 0.091 0.000 1.104 180 S CA 2.065 60.297 58.200 0.055 0.000 1.158 180 S CB -0.588 62.622 63.200 0.016 0.000 1.043 180 S HN 0.614 nan 8.310 nan 0.000 0.443 181 Q N 0.179 120.013 119.800 0.057 0.000 2.084 181 Q HA -0.279 4.061 4.340 -0.000 0.000 0.215 181 Q C 1.640 177.678 176.000 0.062 0.000 1.020 181 Q CA 2.317 58.150 55.803 0.050 0.000 0.887 181 Q CB -0.348 28.409 28.738 0.033 0.000 0.975 181 Q HN 0.583 nan 8.270 nan 0.000 0.413 182 D N -1.196 119.245 120.400 0.068 0.000 2.183 182 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 182 D C 1.478 177.818 176.300 0.067 0.000 0.969 182 D CA 0.721 54.754 54.000 0.054 0.000 0.842 182 D CB -0.547 40.281 40.800 0.046 0.000 0.957 182 D HN 0.324 nan 8.370 nan 0.000 0.484 183 Y N 2.587 122.887 120.300 -0.001 0.000 2.081 183 Y HA -0.314 4.236 4.550 -0.000 0.000 0.280 183 Y C 1.898 177.798 175.900 -0.001 0.000 1.163 183 Y CA 1.796 59.896 58.100 -0.001 0.000 1.135 183 Y CB -0.286 38.173 38.460 -0.001 0.000 0.970 183 Y HN -0.064 nan 8.280 nan 0.000 0.498 184 N N 0.375 119.166 118.700 0.152 0.000 2.002 184 N HA -0.262 4.478 4.740 -0.000 0.000 0.199 184 N C 1.893 177.397 175.510 -0.011 0.000 1.060 184 N CA 2.073 55.157 53.050 0.057 0.000 0.867 184 N CB -0.924 37.604 38.487 0.068 0.000 1.069 184 N HN 0.339 nan 8.380 nan 0.000 0.430 185 R N 0.904 121.406 120.500 0.003 0.000 2.191 185 R HA -0.231 4.109 4.340 -0.000 0.000 0.248 185 R C 2.405 178.681 176.300 -0.040 0.000 1.127 185 R CA 2.259 58.351 56.100 -0.012 0.000 0.943 185 R CB -0.761 29.537 30.300 -0.003 0.000 0.891 185 R HN 0.381 nan 8.270 nan 0.000 0.439 186 A N 1.118 123.898 122.820 -0.066 0.000 1.892 186 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 186 A C 1.916 179.427 177.584 -0.122 0.000 1.188 186 A CA 1.862 53.839 52.037 -0.100 0.000 0.631 186 A CB -0.727 18.189 19.000 -0.139 0.000 0.822 186 A HN 0.334 nan 8.150 nan 0.000 0.447 187 N N 0.075 118.677 118.700 -0.165 0.000 2.060 187 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 187 N C 1.619 177.086 175.510 -0.072 0.000 1.028 187 N CA 1.717 54.684 53.050 -0.138 0.000 0.861 187 N CB -0.640 37.776 38.487 -0.119 0.000 1.029 187 N HN 0.207 nan 8.380 nan 0.000 0.428 188 V N 0.744 120.629 119.914 -0.050 0.000 2.828 188 V HA -0.171 3.948 4.120 -0.000 0.000 0.260 188 V C 1.505 177.580 176.094 -0.031 0.000 1.101 188 V CA 1.016 63.298 62.300 -0.030 0.000 1.123 188 V CB -0.212 31.600 31.823 -0.018 0.000 0.704 188 V HN 0.203 nan 8.190 nan 0.000 0.493 189 L N -1.080 120.118 121.223 -0.042 0.000 2.616 189 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 189 L C 2.046 178.894 176.870 -0.037 0.000 1.110 189 L CA 0.866 55.684 54.840 -0.035 0.000 0.884 189 L CB -0.540 41.498 42.059 -0.035 0.000 1.115 189 L HN 0.325 nan 8.230 nan 0.000 0.481 190 E N -0.099 120.074 120.200 -0.045 0.000 2.268 190 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 190 E C 1.603 178.186 176.600 -0.027 0.000 0.995 190 E CA 0.566 56.943 56.400 -0.039 0.000 0.836 190 E CB 0.382 30.054 29.700 -0.047 0.000 0.763 190 E HN 0.157 nan 8.360 nan 0.000 0.491 191 K N 1.437 121.822 120.400 -0.025 0.000 2.015 191 K HA -0.165 4.155 4.320 -0.000 0.000 0.216 191 K C 0.865 177.456 176.600 -0.015 0.000 1.052 191 K CA 1.570 57.846 56.287 -0.017 0.000 0.937 191 K CB -0.302 32.189 32.500 -0.015 0.000 0.719 191 K HN 0.332 nan 8.250 nan 0.000 0.446 192 E N 0.000 120.190 120.200 -0.016 0.000 2.725 192 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 192 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 192 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440