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 1jfi_1_B DATA FIRST_RESID 109 DATA SEQUENCE DDLTIPRAAI NKMIKETLPN VRVANDAREL VVNCCTEFIH LISSEANEIC DATA SEQUENCE NKSEKKTISP EHVIQALESL GFGSYISEVK EVLQECKTVA LKRRKASSRL DATA SEQUENCE ENLGIPEEEL LRQQQELFAK ARQQQAELAQ QEWLQ 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 109 D HA 0.000 nan 4.640 nan 0.000 0.175 109 D C 0.000 176.329 176.300 0.049 0.000 2.045 109 D CA 0.000 54.024 54.000 0.040 0.000 0.868 109 D CB 0.000 40.828 40.800 0.047 0.000 0.688 110 D N 0.314 120.736 120.400 0.038 0.000 2.615 110 D HA 0.255 4.895 4.640 0.000 0.000 0.236 110 D C -0.258 176.063 176.300 0.034 0.000 1.233 110 D CA -0.059 53.963 54.000 0.037 0.000 0.829 110 D CB 0.191 41.007 40.800 0.026 0.000 1.024 110 D HN 0.169 nan 8.370 nan 0.000 0.490 111 L N 0.878 122.124 121.223 0.038 0.000 2.380 111 L HA 0.370 4.711 4.340 0.000 0.000 0.273 111 L C 0.755 177.638 176.870 0.023 0.000 1.138 111 L CA 0.016 54.872 54.840 0.027 0.000 0.832 111 L CB 0.784 42.859 42.059 0.027 0.000 1.124 111 L HN 0.063 nan 8.230 nan 0.000 0.454 112 T N -0.182 114.379 114.554 0.011 0.000 2.894 112 T HA 0.522 4.872 4.350 0.000 0.000 0.309 112 T C -0.483 174.214 174.700 -0.004 0.000 1.208 112 T CA -0.869 61.233 62.100 0.004 0.000 1.016 112 T CB 1.437 70.311 68.868 0.009 0.000 1.192 112 T HN 0.135 nan 8.240 nan 0.000 0.491 113 I N 2.807 123.370 120.570 -0.012 0.000 2.752 113 I HA 0.272 4.442 4.170 0.000 0.000 0.287 113 I C -1.994 174.115 176.117 -0.014 0.000 1.188 113 I CA -1.595 59.695 61.300 -0.017 0.000 1.427 113 I CB -0.118 37.866 38.000 -0.027 0.000 1.365 113 I HN 0.534 nan 8.210 nan 0.000 0.585 114 P HA -0.008 nan 4.420 nan 0.000 0.261 114 P C 0.622 177.913 177.300 -0.014 0.000 1.173 114 P CA -0.128 62.965 63.100 -0.012 0.000 0.760 114 P CB 0.418 32.110 31.700 -0.012 0.000 0.783 115 R N 3.934 124.427 120.500 -0.011 0.000 2.119 115 R HA -0.221 4.119 4.340 0.000 0.000 0.246 115 R C 1.920 178.211 176.300 -0.015 0.000 1.146 115 R CA 2.345 58.438 56.100 -0.012 0.000 0.962 115 R CB -1.321 28.975 30.300 -0.008 0.000 0.863 115 R HN 0.575 nan 8.270 nan 0.000 0.442 116 A N 0.319 123.131 122.820 -0.014 0.000 1.940 116 A HA -0.140 4.180 4.320 0.000 0.000 0.219 116 A C 2.378 179.950 177.584 -0.020 0.000 1.176 116 A CA 2.073 54.101 52.037 -0.015 0.000 0.631 116 A CB -0.640 18.352 19.000 -0.013 0.000 0.814 116 A HN 0.437 nan 8.150 nan 0.000 0.446 117 A N -0.459 122.347 122.820 -0.023 0.000 1.902 117 A HA -0.063 4.257 4.320 0.000 0.000 0.217 117 A C 1.995 179.557 177.584 -0.036 0.000 1.181 117 A CA 1.710 53.729 52.037 -0.030 0.000 0.623 117 A CB -0.538 18.443 19.000 -0.032 0.000 0.818 117 A HN 0.415 nan 8.150 nan 0.000 0.443 118 I N 0.632 121.181 120.570 -0.034 0.000 2.315 118 I HA -0.193 3.977 4.170 0.000 0.000 0.248 118 I C 1.862 177.959 176.117 -0.033 0.000 1.117 118 I CA 1.154 62.431 61.300 -0.038 0.000 1.404 118 I CB -0.432 37.548 38.000 -0.032 0.000 1.071 118 I HN 0.246 nan 8.210 nan 0.000 0.419 119 N N 0.266 118.950 118.700 -0.026 0.000 2.270 119 N HA -0.172 4.568 4.740 0.000 0.000 0.181 119 N C 1.823 177.319 175.510 -0.024 0.000 1.016 119 N CA 0.894 53.931 53.050 -0.022 0.000 0.870 119 N CB -0.244 38.233 38.487 -0.017 0.000 0.979 119 N HN 0.359 nan 8.380 nan 0.000 0.431 120 K N 0.001 120.385 120.400 -0.027 0.000 2.148 120 K HA -0.037 4.283 4.320 0.000 0.000 0.204 120 K C 1.895 178.475 176.600 -0.033 0.000 1.050 120 K CA 0.738 57.008 56.287 -0.027 0.000 0.942 120 K CB 0.001 32.484 32.500 -0.028 0.000 0.724 120 K HN -0.014 nan 8.250 nan 0.000 0.446 121 M N 1.173 120.749 119.600 -0.041 0.000 2.099 121 M HA -0.067 4.413 4.480 0.000 0.000 0.262 121 M C 1.658 177.932 176.300 -0.044 0.000 1.067 121 M CA 1.493 56.763 55.300 -0.050 0.000 1.124 121 M CB -0.113 32.448 32.600 -0.064 0.000 1.353 121 M HN 0.157 nan 8.290 nan 0.000 0.410 122 I N -0.359 120.189 120.570 -0.037 0.000 2.163 122 I HA -0.319 3.851 4.170 0.000 0.000 0.243 122 I C 2.317 178.418 176.117 -0.026 0.000 1.085 122 I CA 1.349 62.631 61.300 -0.031 0.000 1.347 122 I CB -0.598 37.387 38.000 -0.025 0.000 1.044 122 I HN 0.274 nan 8.210 nan 0.000 0.408 123 K N 1.408 121.794 120.400 -0.024 0.000 2.026 123 K HA -0.192 4.128 4.320 0.000 0.000 0.208 123 K C 1.896 178.483 176.600 -0.022 0.000 1.048 123 K CA 1.650 57.925 56.287 -0.020 0.000 0.929 123 K CB -0.147 32.342 32.500 -0.019 0.000 0.713 123 K HN 0.313 nan 8.250 nan 0.000 0.439 124 E N -1.142 119.042 120.200 -0.026 0.000 2.204 124 E HA -0.097 4.253 4.350 0.000 0.000 0.194 124 E C 1.499 178.081 176.600 -0.029 0.000 0.989 124 E CA 1.481 57.864 56.400 -0.028 0.000 0.824 124 E CB 0.142 29.823 29.700 -0.033 0.000 0.756 124 E HN 0.365 nan 8.360 nan 0.000 0.477 125 T N 0.610 115.145 114.554 -0.032 0.000 2.953 125 T HA 0.117 4.467 4.350 0.000 0.000 0.247 125 T C 0.980 175.666 174.700 -0.023 0.000 1.029 125 T CA 0.435 62.516 62.100 -0.031 0.000 1.144 125 T CB 0.256 69.101 68.868 -0.040 0.000 0.870 125 T HN -0.007 nan 8.240 nan 0.000 0.446 126 L N 2.770 123.980 121.223 -0.021 0.000 2.603 126 L HA 0.360 4.700 4.340 0.000 0.000 0.242 126 L C -2.771 174.091 176.870 -0.013 0.000 1.169 126 L CA -1.987 52.844 54.840 -0.015 0.000 1.029 126 L CB 0.372 42.422 42.059 -0.014 0.000 1.361 126 L HN -0.080 nan 8.230 nan 0.000 0.439 127 P HA 0.063 nan 4.420 nan 0.000 0.266 127 P C -0.395 176.900 177.300 -0.009 0.000 1.215 127 P CA 0.212 63.305 63.100 -0.011 0.000 0.763 127 P CB 0.195 31.888 31.700 -0.011 0.000 0.806 128 N N 0.400 119.095 118.700 -0.008 0.000 2.791 128 N HA -0.079 4.661 4.740 0.000 0.000 0.250 128 N C -1.243 174.264 175.510 -0.006 0.000 1.082 128 N CA 0.034 53.080 53.050 -0.006 0.000 0.680 128 N CB -1.631 36.853 38.487 -0.005 0.000 0.918 128 N HN 0.102 nan 8.380 nan 0.000 0.555 129 V N 0.688 120.598 119.914 -0.006 0.000 2.509 129 V HA 0.280 4.400 4.120 0.000 0.000 0.289 129 V C 0.337 176.428 176.094 -0.006 0.000 1.026 129 V CA -0.680 61.617 62.300 -0.005 0.000 0.872 129 V CB 1.673 33.492 31.823 -0.006 0.000 1.017 129 V HN 0.235 nan 8.190 nan 0.000 0.436 130 R N 2.751 123.248 120.500 -0.004 0.000 2.449 130 R HA 0.460 4.800 4.340 0.000 0.000 0.296 130 R C -0.725 175.573 176.300 -0.004 0.000 1.047 130 R CA -0.072 56.026 56.100 -0.004 0.000 1.018 130 R CB 0.974 31.273 30.300 -0.003 0.000 0.962 130 R HN 0.504 nan 8.270 nan 0.000 0.428 131 V N 3.155 123.066 119.914 -0.004 0.000 2.444 131 V HA 0.311 4.431 4.120 0.000 0.000 0.294 131 V C 0.356 176.448 176.094 -0.003 0.000 1.022 131 V CA -1.083 61.214 62.300 -0.004 0.000 0.850 131 V CB 1.551 33.371 31.823 -0.006 0.000 0.992 131 V HN 0.945 nan 8.190 nan 0.000 0.426 132 A N 3.633 126.452 122.820 -0.001 0.000 2.561 132 A HA 0.043 4.363 4.320 0.000 0.000 0.234 132 A C 1.525 179.108 177.584 -0.001 0.000 1.055 132 A CA 0.491 52.527 52.037 -0.000 0.000 0.756 132 A CB -0.067 18.934 19.000 0.001 0.000 0.986 132 A HN 0.964 nan 8.150 nan 0.000 0.505 133 N N 0.941 119.640 118.700 -0.000 0.000 2.272 133 N HA -0.191 4.550 4.740 0.000 0.000 0.185 133 N C 0.992 176.502 175.510 0.001 0.000 1.014 133 N CA 1.820 54.870 53.050 -0.000 0.000 0.870 133 N CB -0.051 38.436 38.487 -0.000 0.000 0.975 133 N HN 0.776 nan 8.380 nan 0.000 0.433 134 D N 0.412 120.814 120.400 0.002 0.000 2.097 134 D HA -0.006 4.634 4.640 0.000 0.000 0.197 134 D C 1.813 178.116 176.300 0.005 0.000 0.984 134 D CA 1.316 55.319 54.000 0.004 0.000 0.826 134 D CB -0.256 40.547 40.800 0.005 0.000 0.973 134 D HN 0.367 nan 8.370 nan 0.000 0.460 135 A N 0.416 123.238 122.820 0.004 0.000 1.930 135 A HA -0.134 4.186 4.320 0.000 0.000 0.217 135 A C 2.233 179.818 177.584 0.001 0.000 1.175 135 A CA 1.135 53.175 52.037 0.004 0.000 0.627 135 A CB -0.414 18.587 19.000 0.003 0.000 0.815 135 A HN 0.171 nan 8.150 nan 0.000 0.443 136 R N -0.634 119.865 120.500 -0.001 0.000 2.120 136 R HA -0.096 4.244 4.340 0.000 0.000 0.234 136 R C 1.996 178.294 176.300 -0.003 0.000 1.123 136 R CA 1.208 57.305 56.100 -0.005 0.000 0.975 136 R CB -0.168 30.129 30.300 -0.006 0.000 0.866 136 R HN 0.439 nan 8.270 nan 0.000 0.446 137 E N 0.747 120.948 120.200 0.002 0.000 2.150 137 E HA -0.143 4.207 4.350 0.000 0.000 0.193 137 E C 1.858 178.463 176.600 0.009 0.000 0.985 137 E CA 0.738 57.141 56.400 0.005 0.000 0.814 137 E CB 0.020 29.724 29.700 0.007 0.000 0.752 137 E HN 0.144 nan 8.360 nan 0.000 0.466 138 L N 0.102 121.331 121.223 0.009 0.000 2.109 138 L HA -0.107 4.233 4.340 0.000 0.000 0.207 138 L C 2.205 179.082 176.870 0.013 0.000 1.086 138 L CA 1.011 55.860 54.840 0.015 0.000 0.760 138 L CB -0.228 41.840 42.059 0.016 0.000 0.910 138 L HN -0.107 nan 8.230 nan 0.000 0.437 139 V N -1.551 118.365 119.914 0.003 0.000 2.358 139 V HA -0.233 3.887 4.120 0.000 0.000 0.246 139 V C 2.475 178.563 176.094 -0.010 0.000 1.047 139 V CA 1.515 63.811 62.300 -0.007 0.000 1.035 139 V CB -0.482 31.330 31.823 -0.019 0.000 0.658 139 V HN 0.284 nan 8.190 nan 0.000 0.452 140 V N 0.894 120.804 119.914 -0.007 0.000 2.380 140 V HA -0.329 3.791 4.120 0.000 0.000 0.251 140 V C 2.063 178.160 176.094 0.004 0.000 1.063 140 V CA 2.625 64.921 62.300 -0.007 0.000 1.055 140 V CB -0.974 30.847 31.823 -0.003 0.000 0.657 140 V HN 0.665 nan 8.190 nan 0.000 0.455 141 N N -1.466 117.243 118.700 0.016 0.000 2.300 141 N HA -0.122 4.618 4.740 0.000 0.000 0.179 141 N C 1.775 177.313 175.510 0.047 0.000 1.016 141 N CA 1.204 54.274 53.050 0.033 0.000 0.876 141 N CB -0.191 38.319 38.487 0.037 0.000 0.979 141 N HN 0.391 nan 8.380 nan 0.000 0.432 142 C N 0.407 119.732 119.300 0.042 0.000 2.425 142 C HA -0.115 4.345 4.460 0.000 0.000 0.277 142 C C 2.904 177.939 174.990 0.075 0.000 1.280 142 C CA 0.244 59.301 59.018 0.065 0.000 1.744 142 C CB -1.015 26.752 27.740 0.044 0.000 1.989 142 C HN 0.608 nan 8.230 nan 0.000 0.491 143 C N -0.073 119.240 119.300 0.023 0.000 2.393 143 C HA -0.179 4.281 4.460 0.000 0.000 0.276 143 C C 3.104 178.122 174.990 0.046 0.000 1.215 143 C CA 2.205 61.227 59.018 0.008 0.000 1.743 143 C CB -1.664 26.058 27.740 -0.031 0.000 2.044 143 C HN 0.756 nan 8.230 nan 0.000 0.464 144 T N -0.340 114.219 114.554 0.008 0.000 2.833 144 T HA -0.209 4.141 4.350 0.000 0.000 0.269 144 T C 1.754 176.414 174.700 -0.067 0.000 1.054 144 T CA 2.087 64.141 62.100 -0.076 0.000 1.135 144 T CB -0.438 68.410 68.868 -0.034 0.000 0.869 144 T HN 0.757 nan 8.240 nan 0.000 0.466 145 E N -0.933 119.326 120.200 0.098 0.000 2.047 145 E HA -0.120 4.230 4.350 0.000 0.000 0.191 145 E C 1.916 178.627 176.600 0.185 0.000 0.987 145 E CA 1.148 57.654 56.400 0.177 0.000 0.799 145 E CB -0.410 29.391 29.700 0.168 0.000 0.752 145 E HN 0.663 nan 8.360 nan 0.000 0.449 146 F N 1.461 121.430 119.950 0.032 0.000 2.095 146 F HA -0.195 4.332 4.527 0.000 0.000 0.298 146 F C 2.044 177.848 175.800 0.007 0.000 1.104 146 F CA 1.672 59.696 58.000 0.040 0.000 1.232 146 F CB -0.201 38.799 39.000 -0.000 0.000 0.987 146 F HN 0.004 nan 8.300 nan 0.000 0.475 147 I N -0.223 120.423 120.570 0.128 0.000 2.151 147 I HA -0.401 3.769 4.170 0.000 0.000 0.243 147 I C 2.486 178.541 176.117 -0.103 0.000 1.080 147 I CA 1.544 62.820 61.300 -0.039 0.000 1.339 147 I CB -0.783 37.149 38.000 -0.114 0.000 1.039 147 I HN 0.244 nan 8.210 nan 0.000 0.409 148 H N -0.022 119.057 119.070 0.015 0.000 2.353 148 H HA -0.152 4.404 4.556 0.000 0.000 0.300 148 H C 2.063 177.370 175.328 -0.035 0.000 1.090 148 H CA 1.422 57.469 56.048 -0.002 0.000 1.327 148 H CB -0.487 29.287 29.762 0.019 0.000 1.383 148 H HN 0.240 nan 8.280 nan 0.000 0.508 149 L N 0.691 121.948 121.223 0.057 0.000 1.970 149 L HA -0.159 4.181 4.340 0.000 0.000 0.212 149 L C 2.135 178.955 176.870 -0.084 0.000 1.071 149 L CA 1.358 56.190 54.840 -0.013 0.000 0.751 149 L CB -0.659 41.388 42.059 -0.021 0.000 0.889 149 L HN 0.056 nan 8.230 nan 0.000 0.432 150 I N -0.720 119.709 120.570 -0.234 0.000 2.163 150 I HA -0.257 3.913 4.170 0.000 0.000 0.243 150 I C 2.577 178.649 176.117 -0.074 0.000 1.085 150 I CA 1.494 62.667 61.300 -0.210 0.000 1.347 150 I CB -1.715 36.060 38.000 -0.375 0.000 1.044 150 I HN 0.264 nan 8.210 nan 0.000 0.408 151 S N 0.832 116.507 115.700 -0.042 0.000 2.359 151 S HA -0.166 4.304 4.470 0.000 0.000 0.224 151 S C 2.266 176.882 174.600 0.026 0.000 1.035 151 S CA 1.808 60.017 58.200 0.015 0.000 1.018 151 S CB -0.252 62.980 63.200 0.054 0.000 0.876 151 S HN 0.426 nan 8.310 nan 0.000 0.448 152 S N 0.984 116.700 115.700 0.028 0.000 2.359 152 S HA -0.158 4.313 4.470 0.000 0.000 0.224 152 S C 1.995 176.598 174.600 0.005 0.000 1.035 152 S CA 1.505 59.715 58.200 0.018 0.000 1.018 152 S CB -0.417 62.792 63.200 0.015 0.000 0.876 152 S HN 0.528 nan 8.310 nan 0.000 0.448 153 E N 1.694 121.892 120.200 -0.004 0.000 2.110 153 E HA -0.040 4.310 4.350 0.000 0.000 0.193 153 E C 1.948 178.546 176.600 -0.003 0.000 0.988 153 E CA 1.306 57.700 56.400 -0.010 0.000 0.804 153 E CB -0.476 29.215 29.700 -0.014 0.000 0.745 153 E HN 0.406 nan 8.360 nan 0.000 0.458 154 A N 0.441 123.269 122.820 0.014 0.000 1.898 154 A HA -0.181 4.140 4.320 0.000 0.000 0.216 154 A C 2.152 179.762 177.584 0.044 0.000 1.181 154 A CA 1.687 53.751 52.037 0.045 0.000 0.620 154 A CB -0.867 18.175 19.000 0.069 0.000 0.819 154 A HN 0.379 nan 8.150 nan 0.000 0.442 155 N N -0.155 118.567 118.700 0.036 0.000 2.289 155 N HA -0.145 4.595 4.740 0.000 0.000 0.184 155 N C 1.626 177.135 175.510 -0.001 0.000 1.016 155 N CA 1.793 54.863 53.050 0.034 0.000 0.872 155 N CB -0.152 38.353 38.487 0.029 0.000 0.973 155 N HN 0.659 nan 8.380 nan 0.000 0.433 156 E N -0.206 119.983 120.200 -0.019 0.000 2.042 156 E HA -0.014 4.336 4.350 0.000 0.000 0.189 156 E C 1.923 178.478 176.600 -0.075 0.000 0.974 156 E CA 0.721 57.099 56.400 -0.037 0.000 0.806 156 E CB -0.051 29.630 29.700 -0.031 0.000 0.769 156 E HN 0.411 nan 8.360 nan 0.000 0.451 157 I N 1.283 121.798 120.570 -0.092 0.000 2.399 157 I HA -0.336 3.834 4.170 0.000 0.000 0.254 157 I C 2.706 178.625 176.117 -0.329 0.000 1.146 157 I CA 0.523 61.726 61.300 -0.162 0.000 1.412 157 I CB -0.343 37.577 38.000 -0.134 0.000 1.076 157 I HN 0.312 nan 8.210 nan 0.000 0.432 158 C N 1.440 120.556 119.300 -0.307 0.000 2.489 158 C HA -0.115 4.345 4.460 0.000 0.000 0.279 158 C C 2.545 177.448 174.990 -0.145 0.000 1.266 158 C CA 1.237 60.041 59.018 -0.357 0.000 1.707 158 C CB -1.351 26.425 27.740 0.060 0.000 2.059 158 C HN 0.524 nan 8.230 nan 0.000 0.481 159 N N 0.428 119.087 118.700 -0.068 0.000 2.060 159 N HA -0.214 4.526 4.740 0.000 0.000 0.195 159 N C 1.763 177.243 175.510 -0.050 0.000 1.028 159 N CA 1.651 54.680 53.050 -0.036 0.000 0.861 159 N CB -0.217 38.255 38.487 -0.025 0.000 1.029 159 N HN 0.611 nan 8.380 nan 0.000 0.428 160 K N 0.667 121.022 120.400 -0.075 0.000 2.063 160 K HA -0.088 4.232 4.320 0.000 0.000 0.208 160 K C 1.861 178.420 176.600 -0.070 0.000 1.048 160 K CA 1.441 57.687 56.287 -0.068 0.000 0.928 160 K CB -0.204 32.250 32.500 -0.076 0.000 0.713 160 K HN 0.229 nan 8.250 nan 0.000 0.442 161 S N 1.487 117.117 115.700 -0.116 0.000 2.881 161 S HA -0.041 4.429 4.470 0.000 0.000 0.228 161 S C 0.092 174.685 174.600 -0.011 0.000 0.965 161 S CA 0.760 58.912 58.200 -0.080 0.000 0.998 161 S CB -0.799 62.306 63.200 -0.159 0.000 0.795 161 S HN 0.397 nan 8.310 nan 0.000 0.518 162 E N -0.941 119.253 120.200 -0.011 0.000 2.670 162 E HA -0.298 4.052 4.350 0.000 0.000 0.257 162 E C -0.231 176.388 176.600 0.032 0.000 1.186 162 E CA 1.699 58.105 56.400 0.009 0.000 0.734 162 E CB -2.463 27.241 29.700 0.008 0.000 1.325 162 E HN 0.759 nan 8.360 nan 0.000 0.426 163 K N -0.404 120.030 120.400 0.057 0.000 2.245 163 K HA 0.458 4.778 4.320 0.000 0.000 0.234 163 K C 0.761 177.411 176.600 0.084 0.000 1.021 163 K CA -0.470 55.873 56.287 0.092 0.000 0.898 163 K CB 1.125 33.734 32.500 0.182 0.000 1.163 163 K HN 0.047 nan 8.250 nan 0.000 0.459 164 K N -0.159 120.283 120.400 0.071 0.000 2.350 164 K HA 0.100 4.421 4.320 0.000 0.000 0.196 164 K C -0.302 176.332 176.600 0.056 0.000 1.084 164 K CA 0.608 56.927 56.287 0.053 0.000 0.967 164 K CB 0.790 33.309 32.500 0.032 0.000 0.950 164 K HN 0.446 nan 8.250 nan 0.000 0.512 165 T N 1.703 116.286 114.554 0.049 0.000 2.779 165 T HA 0.388 4.738 4.350 0.000 0.000 0.280 165 T C -0.113 174.584 174.700 -0.006 0.000 0.987 165 T CA -0.585 61.528 62.100 0.021 0.000 0.966 165 T CB 1.303 70.166 68.868 -0.008 0.000 0.933 165 T HN 0.072 nan 8.240 nan 0.000 0.442 166 I N 4.175 124.762 120.570 0.028 0.000 2.792 166 I HA -0.005 4.166 4.170 0.000 0.000 0.284 166 I C 1.262 177.273 176.117 -0.177 0.000 1.166 166 I CA 0.144 61.459 61.300 0.025 0.000 1.375 166 I CB -0.179 37.864 38.000 0.072 0.000 1.421 166 I HN 0.639 nan 8.210 nan 0.000 0.544 167 S N 6.853 122.220 115.700 -0.555 0.000 2.687 167 S HA 0.435 4.905 4.470 0.000 0.000 0.283 167 S C -1.823 172.637 174.600 -0.234 0.000 1.170 167 S CA -1.433 56.520 58.200 -0.411 0.000 1.008 167 S CB 1.537 64.426 63.200 -0.518 0.000 1.026 167 S HN 0.323 nan 8.310 nan 0.000 0.541 168 P HA -0.041 nan 4.420 nan 0.000 0.226 168 P C 1.068 178.363 177.300 -0.009 0.000 1.146 168 P CA 0.913 63.988 63.100 -0.042 0.000 0.773 168 P CB 0.116 31.799 31.700 -0.028 0.000 0.772 169 E N -0.802 119.381 120.200 -0.029 0.000 2.060 169 E HA -0.148 4.202 4.350 0.000 0.000 0.189 169 E C 1.805 178.503 176.600 0.163 0.000 0.974 169 E CA 1.339 57.776 56.400 0.062 0.000 0.808 169 E CB -0.847 28.900 29.700 0.078 0.000 0.768 169 E HN 0.413 nan 8.360 nan 0.000 0.453 170 H N -0.866 118.212 119.070 0.014 0.000 2.422 170 H HA -0.078 4.479 4.556 0.000 0.000 0.298 170 H C 1.958 177.294 175.328 0.014 0.000 1.098 170 H CA 1.032 57.087 56.048 0.011 0.000 1.315 170 H CB 0.311 30.078 29.762 0.008 0.000 1.382 170 H HN 0.046 nan 8.280 nan 0.000 0.523 171 V N 0.983 120.979 119.914 0.137 0.000 2.548 171 V HA -0.184 3.936 4.120 0.000 0.000 0.249 171 V C 2.332 178.474 176.094 0.081 0.000 1.055 171 V CA 1.243 63.593 62.300 0.083 0.000 1.065 171 V CB -0.247 31.610 31.823 0.055 0.000 0.681 171 V HN 0.376 nan 8.190 nan 0.000 0.462 172 I N -0.295 120.325 120.570 0.083 0.000 2.252 172 I HA -0.258 3.912 4.170 0.000 0.000 0.245 172 I C 2.613 178.774 176.117 0.075 0.000 1.102 172 I CA 1.443 62.791 61.300 0.081 0.000 1.385 172 I CB -0.319 37.723 38.000 0.070 0.000 1.064 172 I HN 0.347 nan 8.210 nan 0.000 0.414 173 Q N 0.628 120.471 119.800 0.071 0.000 2.119 173 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 173 Q C 2.439 178.462 176.000 0.037 0.000 0.972 173 Q CA 1.558 57.390 55.803 0.048 0.000 0.847 173 Q CB -0.231 28.530 28.738 0.040 0.000 0.903 173 Q HN 0.555 nan 8.270 nan 0.000 0.433 174 A N 0.523 123.370 122.820 0.046 0.000 1.930 174 A HA -0.155 4.165 4.320 0.000 0.000 0.217 174 A C 1.953 179.570 177.584 0.055 0.000 1.175 174 A CA 0.937 52.994 52.037 0.033 0.000 0.627 174 A CB -0.394 18.624 19.000 0.029 0.000 0.815 174 A HN 0.222 nan 8.150 nan 0.000 0.443 175 L N -0.141 121.136 121.223 0.090 0.000 1.994 175 L HA -0.171 4.169 4.340 0.000 0.000 0.208 175 L C 2.457 179.388 176.870 0.103 0.000 1.071 175 L CA 2.470 57.405 54.840 0.159 0.000 0.745 175 L CB -0.922 41.234 42.059 0.161 0.000 0.892 175 L HN 0.610 nan 8.230 nan 0.000 0.431 176 E N -0.940 119.293 120.200 0.055 0.000 2.023 176 E HA -0.245 4.105 4.350 0.000 0.000 0.196 176 E C 2.455 179.041 176.600 -0.023 0.000 1.003 176 E CA 1.862 58.271 56.400 0.014 0.000 0.809 176 E CB -0.506 29.205 29.700 0.018 0.000 0.755 176 E HN 0.336 nan 8.360 nan 0.000 0.449 177 S N -0.902 114.789 115.700 -0.016 0.000 2.387 177 S HA -0.153 4.317 4.470 0.000 0.000 0.230 177 S C 1.751 176.307 174.600 -0.073 0.000 1.035 177 S CA 1.319 59.496 58.200 -0.037 0.000 1.014 177 S CB -0.338 62.847 63.200 -0.025 0.000 0.836 177 S HN 0.324 nan 8.310 nan 0.000 0.466 178 L N 0.959 122.133 121.223 -0.081 0.000 2.395 178 L HA 0.302 4.642 4.340 0.000 0.000 0.218 178 L C 1.878 178.525 176.870 -0.371 0.000 1.130 178 L CA 1.366 56.101 54.840 -0.174 0.000 0.826 178 L CB -0.964 41.039 42.059 -0.093 0.000 0.941 178 L HN 0.657 nan 8.230 nan 0.000 0.451 179 G N -1.961 106.649 108.800 -0.317 0.000 2.141 179 G HA2 -0.266 3.694 3.960 0.000 0.000 0.164 179 G HA3 -0.266 3.694 3.960 0.000 0.000 0.164 179 G C 0.489 175.106 174.900 -0.472 0.000 1.009 179 G CA -0.130 44.743 45.100 -0.377 0.000 0.677 179 G HN 0.309 nan 8.290 nan 0.000 0.508 180 F N 0.904 120.720 119.950 -0.223 0.000 2.735 180 F HA 0.347 4.874 4.527 0.000 0.000 0.304 180 F C 2.223 177.792 175.800 -0.385 0.000 1.119 180 F CA 0.023 57.729 58.000 -0.490 0.000 1.280 180 F CB 0.813 39.485 39.000 -0.547 0.000 0.994 180 F HN 0.204 nan 8.300 nan 0.000 0.520 181 G N 0.579 109.354 108.800 -0.041 0.000 2.507 181 G HA2 -0.384 3.576 3.960 0.000 0.000 0.221 181 G HA3 -0.384 3.576 3.960 0.000 0.000 0.221 181 G C 1.784 176.711 174.900 0.045 0.000 1.119 181 G CA 1.456 46.561 45.100 0.008 0.000 0.751 181 G HN 0.453 nan 8.290 nan 0.000 0.574 182 S N -1.040 114.682 115.700 0.038 0.000 2.603 182 S HA 0.090 4.560 4.470 0.000 0.000 0.229 182 S C 1.690 176.479 174.600 0.315 0.000 0.972 182 S CA 0.301 58.586 58.200 0.141 0.000 0.935 182 S CB -0.538 62.751 63.200 0.147 0.000 0.769 182 S HN 0.660 nan 8.310 nan 0.000 0.536 183 Y N 0.653 121.013 120.300 0.099 0.000 2.503 183 Y HA 0.295 4.845 4.550 0.000 0.000 0.277 183 Y C 2.031 177.963 175.900 0.053 0.000 1.102 183 Y CA -0.352 57.788 58.100 0.066 0.000 1.261 183 Y CB -0.099 38.400 38.460 0.065 0.000 1.096 183 Y HN 0.256 nan 8.280 nan 0.000 0.546 184 I N -0.081 120.623 120.570 0.224 0.000 2.597 184 I HA -0.365 3.806 4.170 0.000 0.000 0.262 184 I C 2.502 178.678 176.117 0.099 0.000 1.194 184 I CA 1.237 62.619 61.300 0.137 0.000 1.437 184 I CB -0.416 37.644 38.000 0.100 0.000 1.096 184 I HN 0.170 nan 8.210 nan 0.000 0.451 185 S N 1.243 117.002 115.700 0.099 0.000 2.325 185 S HA -0.178 4.292 4.470 0.000 0.000 0.213 185 S C 1.885 176.516 174.600 0.050 0.000 1.031 185 S CA 1.324 59.563 58.200 0.066 0.000 0.984 185 S CB -0.177 63.060 63.200 0.063 0.000 0.939 185 S HN 0.466 nan 8.310 nan 0.000 0.438 186 E N -0.030 120.197 120.200 0.046 0.000 2.265 186 E HA -0.053 4.297 4.350 0.000 0.000 0.196 186 E C 1.930 178.540 176.600 0.016 0.000 0.996 186 E CA 0.842 57.251 56.400 0.015 0.000 0.832 186 E CB -0.042 29.648 29.700 -0.016 0.000 0.756 186 E HN 0.345 nan 8.360 nan 0.000 0.491 187 V N 0.923 120.863 119.914 0.045 0.000 2.649 187 V HA -0.166 3.954 4.120 0.000 0.000 0.248 187 V C 1.942 178.059 176.094 0.038 0.000 1.054 187 V CA 1.340 63.668 62.300 0.046 0.000 1.073 187 V CB -0.124 31.752 31.823 0.088 0.000 0.699 187 V HN 0.149 nan 8.190 nan 0.000 0.463 188 K N -0.052 120.373 120.400 0.041 0.000 2.097 188 K HA -0.160 4.160 4.320 0.000 0.000 0.205 188 K C 2.089 178.701 176.600 0.020 0.000 1.050 188 K CA 1.492 57.798 56.287 0.032 0.000 0.938 188 K CB -0.110 32.410 32.500 0.034 0.000 0.718 188 K HN 0.558 nan 8.250 nan 0.000 0.442 189 E N 0.459 120.669 120.200 0.017 0.000 2.058 189 E HA -0.186 4.164 4.350 0.000 0.000 0.194 189 E C 2.055 178.658 176.600 0.004 0.000 0.997 189 E CA 1.387 57.792 56.400 0.008 0.000 0.801 189 E CB -0.127 29.575 29.700 0.004 0.000 0.746 189 E HN 0.030 nan 8.360 nan 0.000 0.450 190 V N 1.633 121.549 119.914 0.003 0.000 2.343 190 V HA -0.234 3.886 4.120 0.000 0.000 0.247 190 V C 2.326 178.421 176.094 0.001 0.000 1.051 190 V CA 1.417 63.716 62.300 -0.001 0.000 1.036 190 V CB -0.414 31.406 31.823 -0.005 0.000 0.654 190 V HN 0.229 nan 8.190 nan 0.000 0.451 191 L N -0.088 121.139 121.223 0.007 0.000 2.131 191 L HA -0.173 4.167 4.340 0.000 0.000 0.210 191 L C 2.294 179.165 176.870 0.003 0.000 1.092 191 L CA 1.993 56.836 54.840 0.006 0.000 0.759 191 L CB -0.777 41.288 42.059 0.011 0.000 0.903 191 L HN 0.307 nan 8.230 nan 0.000 0.435 192 Q N 0.442 120.245 119.800 0.004 0.000 1.965 192 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 192 Q C 2.156 178.156 176.000 -0.000 0.000 0.981 192 Q CA 2.351 58.155 55.803 0.003 0.000 0.834 192 Q CB -0.419 28.321 28.738 0.004 0.000 0.900 192 Q HN 0.768 nan 8.270 nan 0.000 0.426 193 E N -1.026 119.173 120.200 -0.001 0.000 2.187 193 E HA -0.255 4.095 4.350 0.000 0.000 0.199 193 E C 2.030 178.627 176.600 -0.004 0.000 1.004 193 E CA 1.496 57.895 56.400 -0.003 0.000 0.813 193 E CB -0.717 28.980 29.700 -0.005 0.000 0.736 193 E HN 0.366 nan 8.360 nan 0.000 0.468 194 C N 1.087 120.384 119.300 -0.004 0.000 2.446 194 C HA -0.029 4.431 4.460 0.000 0.000 0.277 194 C C 2.554 177.541 174.990 -0.005 0.000 1.275 194 C CA 1.058 60.073 59.018 -0.005 0.000 1.727 194 C CB -0.628 27.109 27.740 -0.005 0.000 2.010 194 C HN 0.448 nan 8.230 nan 0.000 0.486 195 K N -0.149 120.249 120.400 -0.004 0.000 2.062 195 K HA -0.100 4.220 4.320 0.000 0.000 0.205 195 K C 2.006 178.604 176.600 -0.003 0.000 1.051 195 K CA 1.629 57.913 56.287 -0.004 0.000 0.941 195 K CB -0.380 32.119 32.500 -0.003 0.000 0.719 195 K HN 0.444 nan 8.250 nan 0.000 0.440 196 T N 1.184 115.737 114.554 -0.003 0.000 2.708 196 T HA -0.117 4.234 4.350 0.000 0.000 0.266 196 T C 2.020 176.718 174.700 -0.003 0.000 1.037 196 T CA 1.215 63.314 62.100 -0.002 0.000 1.146 196 T CB -0.213 68.654 68.868 -0.002 0.000 0.865 196 T HN -0.069 nan 8.240 nan 0.000 0.435 197 V N 1.788 121.700 119.914 -0.004 0.000 2.287 197 V HA -0.216 3.904 4.120 0.000 0.000 0.248 197 V C 2.890 178.981 176.094 -0.004 0.000 1.053 197 V CA 1.857 64.154 62.300 -0.004 0.000 1.027 197 V CB -1.210 30.610 31.823 -0.005 0.000 0.646 197 V HN 0.548 nan 8.190 nan 0.000 0.447 198 A N -0.573 122.244 122.820 -0.004 0.000 1.933 198 A HA -0.178 4.142 4.320 0.000 0.000 0.218 198 A C 2.146 179.728 177.584 -0.004 0.000 1.175 198 A CA 2.021 54.055 52.037 -0.004 0.000 0.628 198 A CB -0.502 18.495 19.000 -0.005 0.000 0.814 198 A HN 0.459 nan 8.150 nan 0.000 0.444 199 L N -0.249 120.972 121.223 -0.003 0.000 2.027 199 L HA -0.085 4.255 4.340 0.000 0.000 0.206 199 L C 2.240 179.108 176.870 -0.002 0.000 1.074 199 L CA 2.147 56.986 54.840 -0.003 0.000 0.745 199 L CB -0.464 41.593 42.059 -0.002 0.000 0.898 199 L HN 0.299 nan 8.230 nan 0.000 0.433 200 K N -0.762 119.636 120.400 -0.003 0.000 2.063 200 K HA -0.212 4.108 4.320 0.000 0.000 0.208 200 K C 2.308 178.906 176.600 -0.003 0.000 1.048 200 K CA 1.490 57.776 56.287 -0.003 0.000 0.928 200 K CB -0.304 32.194 32.500 -0.003 0.000 0.713 200 K HN 0.278 nan 8.250 nan 0.000 0.442 201 R N 1.464 121.962 120.500 -0.003 0.000 2.115 201 R HA -0.104 4.236 4.340 0.000 0.000 0.230 201 R C 2.005 178.304 176.300 -0.002 0.000 1.111 201 R CA 1.256 57.355 56.100 -0.003 0.000 0.976 201 R CB 0.007 30.305 30.300 -0.003 0.000 0.870 201 R HN 0.127 nan 8.270 nan 0.000 0.445 202 R N 0.366 120.865 120.500 -0.002 0.000 2.066 202 R HA -0.053 4.287 4.340 0.000 0.000 0.232 202 R C 2.379 178.678 176.300 -0.002 0.000 1.131 202 R CA 1.706 57.805 56.100 -0.002 0.000 0.955 202 R CB -0.039 30.259 30.300 -0.002 0.000 0.851 202 R HN 0.175 nan 8.270 nan 0.000 0.432 203 K N -0.064 120.335 120.400 -0.002 0.000 2.148 203 K HA -0.060 4.260 4.320 0.000 0.000 0.204 203 K C 2.036 178.635 176.600 -0.002 0.000 1.050 203 K CA 1.181 57.467 56.287 -0.002 0.000 0.942 203 K CB -0.034 32.465 32.500 -0.002 0.000 0.724 203 K HN 0.147 nan 8.250 nan 0.000 0.446 204 A N 0.961 123.780 122.820 -0.002 0.000 1.930 204 A HA -0.128 4.192 4.320 0.000 0.000 0.217 204 A C 2.190 179.773 177.584 -0.002 0.000 1.175 204 A CA 1.675 53.711 52.037 -0.002 0.000 0.627 204 A CB -0.398 18.601 19.000 -0.002 0.000 0.815 204 A HN 0.144 nan 8.150 nan 0.000 0.443 205 S N -0.488 115.211 115.700 -0.001 0.000 2.368 205 S HA -0.130 4.340 4.470 0.000 0.000 0.224 205 S C 2.304 176.903 174.600 -0.001 0.000 1.029 205 S CA 1.336 59.535 58.200 -0.001 0.000 0.988 205 S CB -0.346 62.854 63.200 -0.001 0.000 0.838 205 S HN 0.681 nan 8.310 nan 0.000 0.462 206 S N 1.317 117.016 115.700 -0.001 0.000 2.370 206 S HA -0.137 4.333 4.470 0.000 0.000 0.226 206 S C 1.959 176.558 174.600 -0.001 0.000 1.033 206 S CA 1.217 59.416 58.200 -0.001 0.000 1.011 206 S CB -0.134 63.066 63.200 -0.001 0.000 0.852 206 S HN 0.450 nan 8.310 nan 0.000 0.457 207 R N -0.106 120.393 120.500 -0.002 0.000 2.090 207 R HA 0.085 4.425 4.340 0.000 0.000 0.228 207 R C 2.263 178.561 176.300 -0.003 0.000 1.110 207 R CA 1.143 57.242 56.100 -0.002 0.000 0.973 207 R CB -0.531 29.768 30.300 -0.003 0.000 0.869 207 R HN 0.308 nan 8.270 nan 0.000 0.440 208 L N 1.625 122.846 121.223 -0.002 0.000 2.042 208 L HA -0.170 4.170 4.340 0.000 0.000 0.210 208 L C 1.506 178.375 176.870 -0.002 0.000 1.076 208 L CA 1.867 56.706 54.840 -0.003 0.000 0.749 208 L CB -0.191 41.867 42.059 -0.002 0.000 0.893 208 L HN 0.166 nan 8.230 nan 0.000 0.432 209 E N -1.534 118.665 120.200 -0.001 0.000 2.442 209 E HA 0.000 4.350 4.350 0.000 0.000 0.195 209 E C 0.860 177.460 176.600 -0.001 0.000 1.030 209 E CA 0.289 56.688 56.400 -0.001 0.000 0.869 209 E CB 0.190 29.890 29.700 -0.000 0.000 0.857 209 E HN 0.546 nan 8.360 nan 0.000 0.505 210 N N -0.565 118.134 118.700 -0.002 0.000 2.211 210 N HA 0.129 4.869 4.740 0.000 0.000 0.216 210 N C 0.811 176.320 175.510 -0.002 0.000 1.240 210 N CA 0.216 53.265 53.050 -0.002 0.000 0.895 210 N CB 1.115 39.601 38.487 -0.001 0.000 1.102 210 N HN 0.068 nan 8.380 nan 0.000 0.498 211 L N 0.319 121.541 121.223 -0.003 0.000 3.069 211 L HA 0.419 4.760 4.340 0.000 0.000 0.271 211 L C 0.946 177.813 176.870 -0.005 0.000 1.201 211 L CA -0.314 54.524 54.840 -0.004 0.000 1.015 211 L CB 0.977 43.034 42.059 -0.003 0.000 1.371 211 L HN -0.066 nan 8.230 nan 0.000 0.574 212 G N 0.145 108.942 108.800 -0.005 0.000 2.547 212 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 212 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 212 G C 0.052 174.948 174.900 -0.008 0.000 1.211 212 G CA -0.670 44.426 45.100 -0.007 0.000 0.950 212 G HN -0.000 nan 8.290 nan 0.000 0.504 213 I N 2.522 123.086 120.570 -0.010 0.000 2.821 213 I HA -0.005 4.165 4.170 0.000 0.000 0.294 213 I C -1.297 174.814 176.117 -0.011 0.000 1.210 213 I CA -0.785 60.508 61.300 -0.011 0.000 1.430 213 I CB 0.521 38.512 38.000 -0.015 0.000 1.356 213 I HN 0.270 nan 8.210 nan 0.000 0.563 214 P HA -0.121 nan 4.420 nan 0.000 0.261 214 P C 0.553 177.847 177.300 -0.010 0.000 1.165 214 P CA 0.299 63.395 63.100 -0.008 0.000 0.759 214 P CB 0.582 32.278 31.700 -0.007 0.000 0.772 215 E N 2.139 122.334 120.200 -0.007 0.000 2.136 215 E HA -0.304 4.046 4.350 0.000 0.000 0.202 215 E C 1.692 178.286 176.600 -0.010 0.000 1.019 215 E CA 1.718 58.114 56.400 -0.008 0.000 0.819 215 E CB -0.014 29.685 29.700 -0.003 0.000 0.739 215 E HN 0.604 nan 8.360 nan 0.000 0.458 216 E N 0.104 120.299 120.200 -0.008 0.000 2.048 216 E HA -0.302 4.049 4.350 0.000 0.000 0.202 216 E C 1.991 178.582 176.600 -0.014 0.000 1.021 216 E CA 1.900 58.296 56.400 -0.008 0.000 0.825 216 E CB -0.096 29.600 29.700 -0.006 0.000 0.756 216 E HN 0.120 nan 8.360 nan 0.000 0.454 217 E N 0.257 120.447 120.200 -0.016 0.000 2.208 217 E HA -0.091 4.259 4.350 0.000 0.000 0.193 217 E C 2.033 178.614 176.600 -0.033 0.000 0.988 217 E CA 0.657 57.043 56.400 -0.022 0.000 0.828 217 E CB -0.215 29.473 29.700 -0.020 0.000 0.763 217 E HN 0.354 nan 8.360 nan 0.000 0.478 218 L N -0.157 121.047 121.223 -0.031 0.000 2.027 218 L HA -0.145 4.195 4.340 0.000 0.000 0.206 218 L C 2.331 179.166 176.870 -0.058 0.000 1.074 218 L CA 0.959 55.774 54.840 -0.043 0.000 0.745 218 L CB -0.457 41.583 42.059 -0.032 0.000 0.898 218 L HN 0.293 nan 8.230 nan 0.000 0.433 219 L N 0.218 121.416 121.223 -0.041 0.000 2.012 219 L HA -0.257 4.084 4.340 0.000 0.000 0.210 219 L C 2.713 179.546 176.870 -0.062 0.000 1.073 219 L CA 1.831 56.646 54.840 -0.042 0.000 0.748 219 L CB -0.757 41.294 42.059 -0.012 0.000 0.891 219 L HN 0.164 nan 8.230 nan 0.000 0.431 220 R N -0.835 119.637 120.500 -0.046 0.000 2.083 220 R HA -0.223 4.117 4.340 0.000 0.000 0.237 220 R C 2.286 178.541 176.300 -0.076 0.000 1.137 220 R CA 2.146 58.218 56.100 -0.046 0.000 0.951 220 R CB -0.350 29.931 30.300 -0.031 0.000 0.851 220 R HN 0.594 nan 8.270 nan 0.000 0.434 221 Q N 0.130 119.880 119.800 -0.083 0.000 2.045 221 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 221 Q C 2.269 178.164 176.000 -0.175 0.000 0.991 221 Q CA 2.292 58.034 55.803 -0.102 0.000 0.851 221 Q CB -0.191 28.495 28.738 -0.087 0.000 0.911 221 Q HN 0.495 nan 8.270 nan 0.000 0.418 222 Q N 0.432 120.090 119.800 -0.237 0.000 2.096 222 Q HA -0.229 4.112 4.340 0.000 0.000 0.204 222 Q C 2.007 177.601 176.000 -0.677 0.000 0.982 222 Q CA 1.445 56.962 55.803 -0.476 0.000 0.850 222 Q CB 0.111 28.581 28.738 -0.445 0.000 0.901 222 Q HN 0.430 nan 8.270 nan 0.000 0.422 223 Q N -0.111 119.491 119.800 -0.331 0.000 2.224 223 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 223 Q C 1.812 177.771 176.000 -0.070 0.000 0.970 223 Q CA 1.259 56.984 55.803 -0.130 0.000 0.865 223 Q CB 0.002 28.745 28.738 0.009 0.000 0.922 223 Q HN 0.470 nan 8.270 nan 0.000 0.445 224 E N 1.103 121.241 120.200 -0.103 0.000 2.051 224 E HA -0.170 4.180 4.350 0.000 0.000 0.192 224 E C 1.947 178.522 176.600 -0.042 0.000 0.991 224 E CA 0.780 57.149 56.400 -0.051 0.000 0.799 224 E CB -0.010 29.656 29.700 -0.057 0.000 0.748 224 E HN 0.264 nan 8.360 nan 0.000 0.449 225 L N -0.036 121.117 121.223 -0.116 0.000 2.079 225 L HA -0.184 4.157 4.340 0.000 0.000 0.210 225 L C 2.290 179.205 176.870 0.075 0.000 1.081 225 L CA 0.772 55.570 54.840 -0.069 0.000 0.752 225 L CB -0.409 41.555 42.059 -0.159 0.000 0.896 225 L HN 0.202 nan 8.230 nan 0.000 0.433 226 F N 0.132 120.082 119.950 -0.001 0.000 2.084 226 F HA -0.138 4.389 4.527 0.000 0.000 0.296 226 F C 2.654 178.454 175.800 -0.000 0.000 1.111 226 F CA 0.833 58.833 58.000 -0.000 0.000 1.224 226 F CB -1.412 37.588 39.000 -0.000 0.000 0.991 226 F HN 0.005 nan 8.300 nan 0.000 0.471 227 A N -0.193 122.750 122.820 0.205 0.000 1.902 227 A HA -0.248 4.072 4.320 0.000 0.000 0.217 227 A C 2.306 179.936 177.584 0.076 0.000 1.181 227 A CA 1.972 54.075 52.037 0.110 0.000 0.623 227 A CB -0.855 18.190 19.000 0.075 0.000 0.818 227 A HN 0.350 nan 8.150 nan 0.000 0.443 228 K N -0.375 120.065 120.400 0.068 0.000 2.063 228 K HA -0.096 4.225 4.320 0.000 0.000 0.208 228 K C 2.071 178.702 176.600 0.051 0.000 1.048 228 K CA 1.295 57.609 56.287 0.046 0.000 0.928 228 K CB -0.313 32.205 32.500 0.031 0.000 0.713 228 K HN 0.382 nan 8.250 nan 0.000 0.442 229 A N 0.956 123.822 122.820 0.076 0.000 1.969 229 A HA -0.091 4.229 4.320 0.000 0.000 0.218 229 A C 2.035 179.647 177.584 0.047 0.000 1.169 229 A CA 1.076 53.152 52.037 0.066 0.000 0.635 229 A CB -0.356 18.702 19.000 0.097 0.000 0.810 229 A HN 0.275 nan 8.150 nan 0.000 0.445 230 R N -0.635 119.895 120.500 0.050 0.000 2.096 230 R HA -0.138 4.202 4.340 0.000 0.000 0.235 230 R C 2.459 178.772 176.300 0.022 0.000 1.127 230 R CA 1.646 57.763 56.100 0.028 0.000 0.968 230 R CB -0.267 30.049 30.300 0.027 0.000 0.861 230 R HN 0.691 nan 8.270 nan 0.000 0.440 231 Q N 0.140 119.956 119.800 0.027 0.000 2.020 231 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 231 Q C 2.221 178.230 176.000 0.016 0.000 0.982 231 Q CA 1.651 57.466 55.803 0.020 0.000 0.838 231 Q CB -0.108 28.643 28.738 0.021 0.000 0.899 231 Q HN 0.373 nan 8.270 nan 0.000 0.423 232 Q N 0.496 120.308 119.800 0.019 0.000 2.002 232 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 232 Q C 1.963 177.970 176.000 0.012 0.000 0.988 232 Q CA 1.572 57.384 55.803 0.015 0.000 0.843 232 Q CB 0.037 28.786 28.738 0.018 0.000 0.908 232 Q HN 0.215 nan 8.270 nan 0.000 0.420 233 Q N -0.349 119.458 119.800 0.012 0.000 2.439 233 Q HA -0.029 4.311 4.340 0.000 0.000 0.211 233 Q C 1.429 177.432 176.000 0.005 0.000 0.978 233 Q CA 1.126 56.933 55.803 0.008 0.000 0.897 233 Q CB -0.172 28.570 28.738 0.006 0.000 0.956 233 Q HN 0.499 nan 8.270 nan 0.000 0.483 234 A N 0.062 122.886 122.820 0.007 0.000 1.872 234 A HA -0.155 4.165 4.320 0.000 0.000 0.214 234 A C 1.867 179.454 177.584 0.005 0.000 1.187 234 A CA 1.270 53.310 52.037 0.005 0.000 0.614 234 A CB -0.261 18.743 19.000 0.007 0.000 0.826 234 A HN 0.373 nan 8.150 nan 0.000 0.442 235 E N -0.349 119.855 120.200 0.006 0.000 2.015 235 E HA -0.132 4.218 4.350 0.000 0.000 0.191 235 E C 2.019 178.621 176.600 0.004 0.000 0.991 235 E CA 1.039 57.442 56.400 0.005 0.000 0.802 235 E CB -0.346 29.358 29.700 0.006 0.000 0.759 235 E HN 0.539 nan 8.360 nan 0.000 0.447 236 L N 0.601 121.827 121.223 0.005 0.000 2.197 236 L HA -0.271 4.069 4.340 0.000 0.000 0.215 236 L C 2.147 179.018 176.870 0.003 0.000 1.095 236 L CA 1.301 56.144 54.840 0.004 0.000 0.764 236 L CB -0.123 41.939 42.059 0.005 0.000 0.897 236 L HN 0.129 nan 8.230 nan 0.000 0.436 237 A N -1.028 121.794 122.820 0.002 0.000 1.862 237 A HA -0.150 4.170 4.320 0.000 0.000 0.211 237 A C 2.065 179.649 177.584 0.001 0.000 1.220 237 A CA 0.977 53.014 52.037 0.001 0.000 0.616 237 A CB -0.446 18.554 19.000 0.000 0.000 0.878 237 A HN 0.512 nan 8.150 nan 0.000 0.453 238 Q N -0.323 119.478 119.800 0.001 0.000 2.135 238 Q HA -0.254 4.087 4.340 0.000 0.000 0.204 238 Q C 2.289 178.290 176.000 0.001 0.000 0.981 238 Q CA 1.843 57.647 55.803 0.001 0.000 0.856 238 Q CB -0.220 28.518 28.738 0.002 0.000 0.902 238 Q HN 0.739 nan 8.270 nan 0.000 0.425 239 Q N 0.555 120.356 119.800 0.002 0.000 2.050 239 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 239 Q C 1.817 177.818 176.000 0.001 0.000 0.980 239 Q CA 1.260 57.064 55.803 0.002 0.000 0.840 239 Q CB 0.030 28.769 28.738 0.002 0.000 0.898 239 Q HN 0.426 nan 8.270 nan 0.000 0.424 240 E N -0.942 119.259 120.200 0.001 0.000 2.265 240 E HA -0.206 4.144 4.350 0.000 0.000 0.196 240 E C 1.875 178.475 176.600 0.000 0.000 0.996 240 E CA 1.128 57.529 56.400 0.001 0.000 0.832 240 E CB -0.160 29.541 29.700 0.001 0.000 0.756 240 E HN 0.653 nan 8.360 nan 0.000 0.491 241 W N 0.881 122.181 121.300 0.000 0.000 2.905 241 W HA 0.445 5.105 4.660 0.000 0.000 0.251 241 W C 1.887 178.406 176.519 0.000 0.000 1.305 241 W CA 0.654 57.999 57.345 -0.000 0.000 1.465 241 W CB -0.714 28.745 29.460 -0.000 0.000 1.122 241 W HN 0.125 nan 8.180 nan 0.000 0.659 242 L N 0.635 121.858 121.223 0.000 0.000 2.688 242 L HA 0.632 4.972 4.340 0.000 0.000 0.234 242 L C 0.588 177.458 176.870 0.000 0.000 1.192 242 L CA 1.255 56.095 54.840 0.000 0.000 0.984 242 L CB -1.385 40.674 42.059 0.001 0.000 1.232 242 L HN 0.761 nan 8.230 nan 0.000 0.465 243 Q N 0.000 119.800 119.800 0.000 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 243 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481