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 1cgl_1_B DATA FIRST_RESID 106 DATA SEQUENCE NPRWEQTHLR YRIENYTPDL PRADVDHAIE KAFQLWSDVT PLTFTKVXXX DATA SEQUENCE QADIMISFVR GDHRDNSPFD GPGGNLAHAF DPGPGIGGDA HFDEDERWTN DATA SEQUENCE NFREYNLHRV AAHELGHSLG LSHSTDIGAL MYPSYTFSGD VQLAQDDIDG DATA SEQUENCE IQAIYGRSQN 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 106 N HA 0.000 nan 4.740 nan 0.000 0.220 106 N C 0.000 175.438 175.510 -0.120 0.000 1.280 106 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 106 N CB 0.000 38.433 38.487 -0.089 0.000 1.341 107 P HA 0.577 nan 4.420 nan 0.000 0.307 107 P C -1.874 175.292 177.300 -0.225 0.000 1.307 107 P CA -0.622 62.370 63.100 -0.181 0.000 0.814 107 P CB 1.585 33.160 31.700 -0.207 0.000 1.311 108 R N -4.062 116.293 120.500 -0.240 0.000 2.752 108 R HA 0.312 nan 4.340 nan 0.000 0.271 108 R C -0.963 175.255 176.300 -0.137 0.000 1.026 108 R CA -1.034 54.934 56.100 -0.219 0.000 0.901 108 R CB 0.972 31.107 30.300 -0.276 0.000 1.243 108 R HN 0.026 8.171 8.270 -0.208 0.000 0.463 109 W N 1.182 122.618 121.300 0.226 0.000 2.388 109 W HA -0.010 nan 4.660 nan 0.000 0.308 109 W C 0.141 176.777 176.519 0.195 0.000 1.263 109 W CA -0.349 57.114 57.345 0.197 0.000 1.286 109 W CB 0.330 29.918 29.460 0.213 0.000 1.294 109 W HN -0.170 8.316 8.180 0.509 0.000 0.493 110 E N 3.646 124.024 120.200 0.298 0.000 2.359 110 E HA -0.154 nan 4.350 nan 0.000 0.187 110 E C -1.110 175.604 176.600 0.191 0.000 1.081 110 E CA -0.119 56.400 56.400 0.197 0.000 0.929 110 E CB 0.280 30.043 29.700 0.104 0.000 1.086 110 E HN 0.370 8.884 8.360 0.256 0.000 0.462 111 Q N -2.557 117.387 119.800 0.241 0.000 2.347 111 Q HA 0.175 nan 4.340 nan 0.000 0.271 111 Q C -0.921 175.151 176.000 0.120 0.000 1.064 111 Q CA -0.893 55.000 55.803 0.150 0.000 0.800 111 Q CB 1.866 30.680 28.738 0.127 0.000 1.304 111 Q HN -0.465 7.898 8.270 0.353 0.119 0.438 112 T N -1.218 113.364 114.554 0.047 0.000 2.978 112 T HA -0.058 nan 4.350 nan 0.000 0.262 112 T C -0.633 173.975 174.700 -0.153 0.000 1.063 112 T CA 1.359 63.425 62.100 -0.056 0.000 1.140 112 T CB -0.022 68.813 68.868 -0.055 0.000 0.886 112 T HN 0.255 8.526 8.240 0.052 0.000 0.470 113 H N 3.393 122.355 119.070 -0.180 0.000 2.787 113 H HA 0.481 nan 4.556 nan 0.000 0.275 113 H C -1.094 174.088 175.328 -0.243 0.000 1.183 113 H CA -2.209 53.697 56.048 -0.237 0.000 1.290 113 H CB -0.375 29.287 29.762 -0.167 0.000 1.438 113 H HN -0.386 7.923 8.280 0.048 0.000 0.487 114 L N 5.540 126.767 121.223 0.006 0.000 2.418 114 L HA 0.280 nan 4.340 nan 0.000 0.265 114 L C -0.634 176.276 176.870 0.067 0.000 1.143 114 L CA -0.690 54.092 54.840 -0.098 0.000 0.809 114 L CB 0.328 42.235 42.059 -0.254 0.000 1.124 114 L HN 0.729 8.786 8.230 -0.289 0.000 0.456 115 R N -0.956 119.517 120.500 -0.046 0.000 2.686 115 R HA 0.682 nan 4.340 nan 0.000 0.286 115 R C -1.677 174.636 176.300 0.022 0.000 0.969 115 R CA -1.091 54.983 56.100 -0.044 0.000 0.898 115 R CB 2.870 33.092 30.300 -0.130 0.000 1.183 115 R HN 0.134 8.604 8.270 -0.119 -0.271 0.456 116 Y N -0.554 119.736 120.300 -0.016 0.000 2.545 116 Y HA 0.852 nan 4.550 nan 0.000 0.348 116 Y C -2.665 173.287 175.900 0.088 0.000 1.002 116 Y CA -2.825 55.312 58.100 0.063 0.000 1.039 116 Y CB 3.841 42.409 38.460 0.180 0.000 1.271 116 Y HN 0.610 8.702 8.280 -0.313 0.000 0.467 117 R N 0.658 121.289 120.500 0.218 0.000 2.513 117 R HA 0.487 nan 4.340 nan 0.000 0.301 117 R C -2.132 174.283 176.300 0.193 0.000 0.968 117 R CA -1.913 54.252 56.100 0.110 0.000 0.872 117 R CB 4.176 34.513 30.300 0.060 0.000 1.177 117 R HN 0.874 9.226 8.270 0.311 0.105 0.444 118 I N 7.707 128.363 120.570 0.143 0.000 2.281 118 I HA 0.057 nan 4.170 nan 0.000 0.293 118 I C 0.493 176.602 176.117 -0.013 0.000 1.085 118 I CA 0.068 61.375 61.300 0.012 0.000 1.257 118 I CB -0.588 37.305 38.000 -0.179 0.000 1.430 118 I HN 0.749 9.031 8.210 0.119 0.000 0.489 119 E N 8.351 128.570 120.200 0.033 0.000 2.106 119 E HA -0.288 nan 4.350 nan 0.000 0.192 119 E C -0.081 176.594 176.600 0.124 0.000 0.984 119 E CA 2.529 58.980 56.400 0.084 0.000 0.806 119 E CB 0.513 30.266 29.700 0.087 0.000 0.750 119 E HN 0.661 9.046 8.360 0.042 0.000 0.458 120 N N -3.833 114.920 118.700 0.088 0.000 2.853 120 N HA 0.096 nan 4.740 nan 0.000 0.258 120 N C -2.045 173.551 175.510 0.143 0.000 1.444 120 N CA -0.977 52.210 53.050 0.228 0.000 0.837 120 N CB 1.582 40.205 38.487 0.226 0.000 1.489 120 N HN -0.582 7.815 8.380 0.029 0.000 0.529 121 Y N -4.042 116.313 120.300 0.092 0.000 2.499 121 Y HA 0.087 nan 4.550 nan 0.000 0.347 121 Y C -0.256 175.420 175.900 -0.374 0.000 0.987 121 Y CA -0.973 57.046 58.100 -0.135 0.000 1.044 121 Y CB 2.536 40.942 38.460 -0.091 0.000 1.245 121 Y HN -0.051 8.485 8.280 0.426 0.000 0.461 122 T N 2.760 116.839 114.554 -0.793 0.000 2.901 122 T HA 0.283 nan 4.350 nan 0.000 0.301 122 T C -0.035 174.538 174.700 -0.212 0.000 1.012 122 T CA -2.839 58.911 62.100 -0.582 0.000 1.135 122 T CB 0.758 69.154 68.868 -0.787 0.000 0.936 122 T HN 0.207 7.652 8.240 -1.325 0.000 0.539 123 P HA 0.071 nan 4.420 nan 0.000 0.233 123 P C -0.829 176.445 177.300 -0.042 0.000 1.167 123 P CA 1.148 64.218 63.100 -0.049 0.000 0.770 123 P CB 0.276 31.962 31.700 -0.022 0.000 0.837 124 D N -1.362 119.016 120.400 -0.037 0.000 2.104 124 D HA -0.184 nan 4.640 nan 0.000 0.194 124 D C -0.110 176.182 176.300 -0.013 0.000 0.994 124 D CA 2.141 56.135 54.000 -0.010 0.000 0.830 124 D CB 0.191 41.021 40.800 0.050 0.000 0.959 124 D HN 0.150 8.442 8.370 -0.045 0.051 0.452 125 L N -5.904 115.304 121.223 -0.025 0.000 2.354 125 L HA 0.583 nan 4.340 nan 0.000 0.264 125 L C -2.517 174.338 176.870 -0.025 0.000 1.008 125 L CA -3.075 51.756 54.840 -0.014 0.000 0.819 125 L CB 1.779 43.845 42.059 0.010 0.000 1.339 125 L HN -0.829 7.366 8.230 -0.058 0.000 0.420 126 P HA 0.056 nan 4.420 nan 0.000 0.266 126 P C -0.319 176.975 177.300 -0.012 0.000 1.193 126 P CA -0.587 62.499 63.100 -0.023 0.000 0.770 126 P CB 0.905 32.595 31.700 -0.017 0.000 0.836 127 R N 3.878 124.347 120.500 -0.052 0.000 2.103 127 R HA -0.422 nan 4.340 nan 0.000 0.242 127 R C 1.864 178.189 176.300 0.041 0.000 1.142 127 R CA 4.008 60.065 56.100 -0.071 0.000 0.960 127 R CB -0.251 29.864 30.300 -0.308 0.000 0.858 127 R HN 0.607 8.828 8.270 -0.081 0.000 0.439 128 A N -3.486 119.342 122.820 0.013 0.000 1.902 128 A HA -0.178 nan 4.320 nan 0.000 0.217 128 A C 2.222 179.863 177.584 0.096 0.000 1.181 128 A CA 3.021 55.087 52.037 0.047 0.000 0.623 128 A CB -1.109 17.892 19.000 0.001 0.000 0.818 128 A HN 0.444 8.570 8.150 -0.022 0.011 0.443 129 D N -0.919 119.525 120.400 0.073 0.000 2.117 129 D HA -0.214 nan 4.640 nan 0.000 0.197 129 D C 2.419 178.790 176.300 0.118 0.000 0.987 129 D CA 3.005 57.062 54.000 0.096 0.000 0.829 129 D CB -0.296 40.538 40.800 0.057 0.000 0.961 129 D HN -0.539 7.769 8.370 0.041 0.087 0.460 130 V N 0.508 120.490 119.914 0.113 0.000 2.270 130 V HA -0.434 nan 4.120 nan 0.000 0.245 130 V C 1.914 178.098 176.094 0.150 0.000 1.043 130 V CA 4.436 66.803 62.300 0.111 0.000 1.014 130 V CB -0.650 31.282 31.823 0.181 0.000 0.645 130 V HN -0.328 7.925 8.190 0.106 0.000 0.447 131 D N -1.132 119.421 120.400 0.256 0.000 2.123 131 D HA -0.350 nan 4.640 nan 0.000 0.196 131 D C 2.125 178.550 176.300 0.209 0.000 0.992 131 D CA 4.024 58.186 54.000 0.270 0.000 0.833 131 D CB -0.342 40.642 40.800 0.307 0.000 0.954 131 D HN 0.158 8.707 8.370 0.298 0.000 0.455 132 H N 0.412 119.536 119.070 0.089 0.000 2.428 132 H HA -0.203 nan 4.556 nan 0.000 0.296 132 H C 1.858 177.184 175.328 -0.003 0.000 1.062 132 H CA 3.268 59.343 56.048 0.046 0.000 1.350 132 H CB 0.604 30.380 29.762 0.024 0.000 1.403 132 H HN -0.289 8.142 8.280 0.271 0.011 0.533 133 A N 0.198 122.971 122.820 -0.078 0.000 1.897 133 A HA -0.220 nan 4.320 nan 0.000 0.215 133 A C 2.210 179.746 177.584 -0.080 0.000 1.181 133 A CA 3.085 55.048 52.037 -0.124 0.000 0.620 133 A CB -0.550 18.439 19.000 -0.017 0.000 0.821 133 A HN -0.187 7.903 8.150 0.054 0.092 0.443 134 I N -1.488 119.026 120.570 -0.094 0.000 2.179 134 I HA -0.499 nan 4.170 nan 0.000 0.242 134 I C 1.723 177.754 176.117 -0.143 0.000 1.088 134 I CA 2.424 63.617 61.300 -0.179 0.000 1.357 134 I CB -1.435 36.480 38.000 -0.141 0.000 1.051 134 I HN -0.241 7.939 8.210 -0.049 0.000 0.409 135 E N 0.522 120.721 120.200 -0.002 0.000 2.049 135 E HA -0.458 nan 4.350 nan 0.000 0.198 135 E C 2.532 179.144 176.600 0.020 0.000 1.007 135 E CA 3.770 60.228 56.400 0.097 0.000 0.809 135 E CB -0.158 29.613 29.700 0.119 0.000 0.749 135 E HN 0.172 8.549 8.360 0.029 0.000 0.450 136 K N -2.390 117.913 120.400 -0.162 0.000 2.147 136 K HA -0.264 nan 4.320 nan 0.000 0.205 136 K C 2.375 179.017 176.600 0.070 0.000 1.049 136 K CA 2.056 58.239 56.287 -0.173 0.000 0.936 136 K CB -0.732 31.438 32.500 -0.549 0.000 0.722 136 K HN -0.220 7.747 8.250 -0.292 0.108 0.446 137 A N -0.329 122.558 122.820 0.111 0.000 1.873 137 A HA -0.177 nan 4.320 nan 0.000 0.215 137 A C 2.324 179.895 177.584 -0.022 0.000 1.186 137 A CA 2.896 54.962 52.037 0.047 0.000 0.616 137 A CB -0.799 18.118 19.000 -0.139 0.000 0.823 137 A HN -0.480 7.549 8.150 0.014 0.129 0.442 138 F N -1.735 118.152 119.950 -0.105 0.000 2.134 138 F HA -0.335 nan 4.527 nan 0.000 0.299 138 F C 2.114 177.944 175.800 0.050 0.000 1.097 138 F CA 2.477 60.338 58.000 -0.231 0.000 1.264 138 F CB -0.451 38.279 39.000 -0.449 0.000 1.001 138 F HN -0.242 7.975 8.300 -0.139 0.000 0.479 139 Q N -1.544 118.404 119.800 0.247 0.000 2.248 139 Q HA -0.328 nan 4.340 nan 0.000 0.208 139 Q C 2.494 178.551 176.000 0.094 0.000 0.984 139 Q CA 3.092 59.000 55.803 0.176 0.000 0.875 139 Q CB -0.674 28.119 28.738 0.092 0.000 0.910 139 Q HN -0.040 8.273 8.270 0.200 0.077 0.433 140 L N -2.099 119.114 121.223 -0.016 0.000 2.027 140 L HA -0.295 nan 4.340 nan 0.000 0.206 140 L C 1.364 178.081 176.870 -0.255 0.000 1.074 140 L CA 2.600 57.303 54.840 -0.229 0.000 0.745 140 L CB -0.284 41.475 42.059 -0.500 0.000 0.898 140 L HN -0.786 7.300 8.230 0.001 0.144 0.433 141 W N -3.928 117.452 121.300 0.134 0.000 2.418 141 W HA -0.229 nan 4.660 nan 0.000 0.292 141 W C 2.436 179.065 176.519 0.183 0.000 1.213 141 W CA 2.304 59.747 57.345 0.162 0.000 1.283 141 W CB 0.061 29.638 29.460 0.194 0.000 1.119 141 W HN -0.795 7.385 8.180 -0.000 0.000 0.542 142 S N -1.554 114.405 115.700 0.432 0.000 2.515 142 S HA -0.317 nan 4.470 nan 0.000 0.231 142 S C 1.500 176.168 174.600 0.112 0.000 0.987 142 S CA 2.998 61.337 58.200 0.233 0.000 0.936 142 S CB -0.559 62.758 63.200 0.196 0.000 0.766 142 S HN -0.299 8.324 8.310 0.523 0.000 0.528 143 D N 0.623 121.080 120.400 0.095 0.000 2.317 143 D HA -0.035 nan 4.640 nan 0.000 0.211 143 D C 0.930 177.257 176.300 0.044 0.000 0.966 143 D CA 2.240 56.266 54.000 0.045 0.000 0.876 143 D CB 0.518 41.325 40.800 0.013 0.000 0.927 143 D HN -0.529 7.754 8.370 0.103 0.149 0.519 144 V N -9.492 110.467 119.914 0.075 0.000 3.253 144 V HA 0.464 nan 4.120 nan 0.000 0.320 144 V C -1.280 174.884 176.094 0.118 0.000 1.442 144 V CA -1.131 61.220 62.300 0.085 0.000 1.097 144 V CB 0.773 32.647 31.823 0.085 0.000 1.008 144 V HN -0.518 7.585 8.190 0.108 0.152 0.463 145 T N -2.868 111.753 114.554 0.110 0.000 2.778 145 T HA 0.511 nan 4.350 nan 0.000 0.293 145 T C -2.204 172.513 174.700 0.029 0.000 1.144 145 T CA -1.814 60.347 62.100 0.103 0.000 1.010 145 T CB 1.596 70.540 68.868 0.127 0.000 1.325 145 T HN -0.892 7.405 8.240 0.095 0.000 0.515 146 P HA 0.214 nan 4.420 nan 0.000 0.256 146 P C -0.986 176.225 177.300 -0.148 0.000 1.384 146 P CA -0.115 62.961 63.100 -0.041 0.000 0.879 146 P CB -0.020 31.686 31.700 0.009 0.000 1.403 147 L N 1.446 122.525 121.223 -0.239 0.000 2.436 147 L HA 0.239 nan 4.340 nan 0.000 0.265 147 L C -0.135 176.333 176.870 -0.671 0.000 1.168 147 L CA 0.380 54.922 54.840 -0.497 0.000 0.815 147 L CB 0.481 42.182 42.059 -0.597 0.000 1.109 147 L HN -0.708 7.327 8.230 -0.165 0.095 0.462 148 T N 2.738 116.692 114.554 -0.999 0.000 2.952 148 T HA 0.389 nan 4.350 nan 0.000 0.305 148 T C -2.022 171.835 174.700 -1.404 0.000 1.064 148 T CA -0.706 60.746 62.100 -1.079 0.000 1.008 148 T CB 2.692 70.965 68.868 -0.993 0.000 1.078 148 T HN 0.113 7.769 8.240 -0.975 0.000 0.459 149 F N 1.376 121.049 119.950 -0.461 0.000 2.532 149 F HA 0.729 nan 4.527 nan 0.000 0.321 149 F C -0.369 175.435 175.800 0.006 0.000 1.089 149 F CA -1.869 55.942 58.000 -0.315 0.000 0.926 149 F CB 3.311 41.879 39.000 -0.720 0.000 1.168 149 F HN -0.045 7.940 8.300 -0.526 0.000 0.459 150 T N 5.502 120.258 114.554 0.337 0.000 2.840 150 T HA 0.224 nan 4.350 nan 0.000 0.287 150 T C -1.313 173.270 174.700 -0.195 0.000 0.991 150 T CA -0.718 61.481 62.100 0.165 0.000 0.964 150 T CB 1.968 70.931 68.868 0.157 0.000 0.954 150 T HN 0.415 8.730 8.240 0.286 0.097 0.438 151 K N 7.391 127.603 120.400 -0.313 0.000 2.412 151 K HA 0.307 nan 4.320 nan 0.000 0.281 151 K C -1.001 175.390 176.600 -0.348 0.000 1.027 151 K CA 0.777 56.652 56.287 -0.687 0.000 0.989 151 K CB 0.203 32.545 32.500 -0.262 0.000 0.935 151 K HN 0.299 8.509 8.250 -0.066 0.000 0.475 157 A N 1.500 124.324 122.820 0.007 0.000 2.566 157 A HA 0.445 nan 4.320 nan 0.000 0.292 157 A C -1.579 176.020 177.584 0.026 0.000 1.112 157 A CA -0.168 51.870 52.037 0.000 0.000 0.707 157 A CB 2.592 21.602 19.000 0.018 0.000 1.302 157 A HN 0.427 8.595 8.150 0.028 0.000 0.409 158 D N -1.132 119.257 120.400 -0.018 0.000 2.216 158 D HA 0.062 nan 4.640 nan 0.000 0.208 158 D C 0.481 176.818 176.300 0.063 0.000 0.960 158 D CA 2.529 56.496 54.000 -0.054 0.000 0.861 158 D CB 1.318 41.859 40.800 -0.431 0.000 0.985 158 D HN 0.304 8.544 8.370 -0.054 0.098 0.493 159 I N 1.281 121.915 120.570 0.106 0.000 2.355 159 I HA 0.111 nan 4.170 nan 0.000 0.288 159 I C -1.838 174.442 176.117 0.271 0.000 0.999 159 I CA -1.008 60.435 61.300 0.237 0.000 1.163 159 I CB 1.142 39.331 38.000 0.314 0.000 1.316 159 I HN -0.408 7.855 8.210 0.088 0.000 0.454 160 M N 7.085 126.828 119.600 0.239 0.000 2.101 160 M HA 0.512 nan 4.480 nan 0.000 0.340 160 M C -1.198 175.235 176.300 0.221 0.000 1.057 160 M CA -1.611 53.819 55.300 0.217 0.000 0.984 160 M CB 0.316 33.029 32.600 0.188 0.000 1.560 160 M HN -0.258 8.411 8.290 0.242 -0.234 0.435 161 I N 6.477 127.158 120.570 0.186 0.000 2.460 161 I HA 0.653 nan 4.170 nan 0.000 0.298 161 I C -1.487 174.657 176.117 0.045 0.000 0.989 161 I CA -0.780 60.591 61.300 0.118 0.000 1.173 161 I CB 1.589 39.631 38.000 0.071 0.000 1.338 161 I HN 1.113 9.332 8.210 0.200 0.111 0.456 162 S N 2.636 118.327 115.700 -0.015 0.000 2.543 162 S HA 0.530 nan 4.470 nan 0.000 0.274 162 S C -1.331 173.174 174.600 -0.159 0.000 1.149 162 S CA -0.400 57.771 58.200 -0.048 0.000 0.866 162 S CB 2.728 65.947 63.200 0.032 0.000 1.111 162 S HN 0.368 8.694 8.310 0.026 0.000 0.457 163 F N 2.758 122.746 119.950 0.063 0.000 2.405 163 F HA 0.534 nan 4.527 nan 0.000 0.355 163 F C -0.219 175.610 175.800 0.050 0.000 1.121 163 F CA 0.041 58.085 58.000 0.073 0.000 1.112 163 F CB 0.632 39.653 39.000 0.034 0.000 1.126 163 F HN 0.163 9.041 8.300 0.357 -0.364 0.481 164 V N -0.640 119.359 119.914 0.141 0.000 3.160 164 V HA 0.632 nan 4.120 nan 0.000 0.310 164 V C -2.770 173.371 176.094 0.079 0.000 1.181 164 V CA -3.088 59.250 62.300 0.063 0.000 1.047 164 V CB 4.073 35.830 31.823 -0.110 0.000 1.068 164 V HN 0.710 8.972 8.190 0.119 0.000 0.441 165 R N -0.053 120.501 120.500 0.091 0.000 2.673 165 R HA 0.487 nan 4.340 nan 0.000 0.281 165 R C 0.287 176.692 176.300 0.174 0.000 0.991 165 R CA -0.974 55.205 56.100 0.130 0.000 0.896 165 R CB 2.640 32.996 30.300 0.094 0.000 1.201 165 R HN 0.130 8.452 8.270 0.087 0.000 0.457 166 G N 1.876 110.816 108.800 0.233 0.000 2.566 166 G HA2 -0.453 nan 3.960 nan 0.000 0.280 166 G HA3 -0.453 nan 3.960 nan 0.000 0.280 166 G C -1.254 173.828 174.900 0.303 0.000 1.225 166 G CA 0.384 45.618 45.100 0.222 0.000 0.966 166 G HN 0.237 8.686 8.290 0.265 0.000 0.560 167 D N 4.452 124.981 120.400 0.215 0.000 2.358 167 D HA 0.015 nan 4.640 nan 0.000 0.258 167 D C -0.254 176.181 176.300 0.226 0.000 1.223 167 D CA 1.073 55.178 54.000 0.176 0.000 0.886 167 D CB -0.578 40.270 40.800 0.080 0.000 1.120 167 D HN 0.096 8.558 8.370 0.154 0.000 0.482 168 H N 0.688 119.771 119.070 0.022 0.000 2.549 168 H HA 0.173 nan 4.556 nan 0.000 0.253 168 H C -0.561 174.773 175.328 0.010 0.000 1.170 168 H CA -1.466 54.592 56.048 0.017 0.000 0.943 168 H CB -0.625 29.142 29.762 0.007 0.000 1.849 168 H HN 0.070 8.300 8.280 -0.083 0.000 0.603 169 R N 0.694 121.120 120.500 -0.122 0.000 3.532 169 R HA -0.204 nan 4.340 nan 0.000 0.284 169 R C -1.496 174.726 176.300 -0.130 0.000 1.140 169 R CA 1.907 57.948 56.100 -0.097 0.000 0.768 169 R CB -2.737 27.544 30.300 -0.031 0.000 1.252 169 R HN 0.342 8.558 8.270 -0.090 0.000 0.454 170 D N -1.279 118.991 120.400 -0.217 0.000 2.602 170 D HA -0.016 nan 4.640 nan 0.000 0.265 170 D C -0.292 175.955 176.300 -0.089 0.000 1.454 170 D CA 0.204 54.136 54.000 -0.113 0.000 0.795 170 D CB -0.412 40.394 40.800 0.010 0.000 1.140 170 D HN 0.197 8.370 8.370 -0.328 0.000 0.486 171 N N -4.130 114.500 118.700 -0.118 0.000 2.951 171 N HA -0.265 nan 4.740 nan 0.000 0.213 171 N C -0.938 174.510 175.510 -0.103 0.000 0.877 171 N CA 1.257 54.255 53.050 -0.087 0.000 1.042 171 N CB -1.358 37.093 38.487 -0.059 0.000 1.005 171 N HN -0.002 8.296 8.380 -0.137 0.000 0.604 172 S N 0.773 116.383 115.700 -0.150 0.000 2.252 172 S HA 0.412 nan 4.470 nan 0.000 0.187 172 S C -2.278 172.267 174.600 -0.091 0.000 1.587 172 S CA -1.568 56.544 58.200 -0.146 0.000 1.215 172 S CB 1.051 64.073 63.200 -0.297 0.000 1.085 172 S HN -0.419 7.900 8.310 -0.185 -0.121 0.466 173 P HA 0.173 nan 4.420 nan 0.000 0.272 173 P C -1.628 175.712 177.300 0.067 0.000 1.230 173 P CA -0.205 62.937 63.100 0.069 0.000 0.788 173 P CB 0.514 32.258 31.700 0.074 0.000 0.949 174 F N 0.407 120.503 119.950 0.244 0.000 2.380 174 F HA -0.031 nan 4.527 nan 0.000 0.325 174 F C 0.872 176.708 175.800 0.059 0.000 1.136 174 F CA -0.384 57.673 58.000 0.095 0.000 1.171 174 F CB 1.072 40.059 39.000 -0.021 0.000 1.230 174 F HN 0.184 8.531 8.300 0.273 0.117 0.554 175 D N -0.445 120.125 120.400 0.282 0.000 2.340 175 D HA -0.039 nan 4.640 nan 0.000 0.217 175 D C 0.030 176.374 176.300 0.074 0.000 1.081 175 D CA -0.409 53.673 54.000 0.137 0.000 0.842 175 D CB 0.765 41.627 40.800 0.103 0.000 0.934 175 D HN 0.433 9.018 8.370 0.358 0.000 0.511 176 G N -0.023 108.816 108.800 0.065 0.000 2.587 176 G HA2 -0.294 nan 3.960 nan 0.000 0.212 176 G HA3 -0.294 nan 3.960 nan 0.000 0.212 176 G C -2.866 172.006 174.900 -0.047 0.000 1.327 176 G CA -0.701 44.407 45.100 0.012 0.000 0.898 176 G HN -0.299 8.002 8.290 0.110 0.055 0.551 177 P HA -0.090 nan 4.420 nan 0.000 0.271 177 P C -1.031 176.225 177.300 -0.073 0.000 1.216 177 P CA -0.061 62.990 63.100 -0.082 0.000 0.771 177 P CB 0.045 31.711 31.700 -0.056 0.000 0.864 178 G N 5.900 114.634 108.800 -0.111 0.000 2.698 178 G HA2 -0.293 nan 3.960 nan 0.000 0.225 178 G HA3 -0.293 nan 3.960 nan 0.000 0.225 178 G C -0.782 174.032 174.900 -0.144 0.000 1.345 178 G CA -0.426 44.619 45.100 -0.092 0.000 0.871 178 G HN 0.453 9.075 8.290 -0.155 -0.425 0.540 179 G N 0.759 109.503 108.800 -0.094 0.000 2.665 179 G HA2 -0.515 nan 3.960 nan 0.000 0.326 179 G HA3 -0.515 nan 3.960 nan 0.000 0.326 179 G C -0.464 174.373 174.900 -0.105 0.000 1.231 179 G CA 0.189 45.247 45.100 -0.069 0.000 0.992 179 G HN 0.227 8.484 8.290 -0.055 0.000 0.549 180 N N 4.536 123.215 118.700 -0.036 0.000 2.427 180 N HA -0.080 nan 4.740 nan 0.000 0.269 180 N C 0.642 176.076 175.510 -0.127 0.000 1.235 180 N CA -0.018 53.038 53.050 0.011 0.000 0.934 180 N CB -0.302 38.295 38.487 0.184 0.000 1.121 180 N HN -0.196 8.574 8.380 0.004 -0.388 0.480 181 L N 2.535 123.643 121.223 -0.193 0.000 2.298 181 L HA 0.167 nan 4.340 nan 0.000 0.209 181 L C -0.834 175.900 176.870 -0.228 0.000 1.084 181 L CA 0.651 55.322 54.840 -0.282 0.000 0.816 181 L CB 0.572 42.465 42.059 -0.277 0.000 0.967 181 L HN 0.092 8.248 8.230 -0.124 0.000 0.460 182 A N -5.297 117.426 122.820 -0.161 0.000 2.483 182 A HA 0.420 nan 4.320 nan 0.000 0.294 182 A C -2.381 175.172 177.584 -0.053 0.000 1.077 182 A CA 0.166 52.047 52.037 -0.261 0.000 0.633 182 A CB 1.906 20.634 19.000 -0.453 0.000 1.318 182 A HN -0.795 7.433 8.150 -0.045 -0.105 0.455 183 H N -6.158 112.849 119.070 -0.105 0.000 3.121 183 H HA 0.451 nan 4.556 nan 0.000 0.337 183 H C -2.726 172.343 175.328 -0.432 0.000 1.198 183 H CA -0.407 55.513 56.048 -0.214 0.000 1.274 183 H CB 2.302 31.923 29.762 -0.235 0.000 1.954 183 H HN 0.428 8.459 8.280 -0.415 0.000 0.531 184 A N 0.668 123.357 122.820 -0.218 0.000 2.454 184 A HA 0.736 nan 4.320 nan 0.000 0.302 184 A C -2.097 175.262 177.584 -0.375 0.000 1.079 184 A CA -1.419 50.456 52.037 -0.272 0.000 0.731 184 A CB 3.238 22.193 19.000 -0.075 0.000 1.299 184 A HN -0.030 8.066 8.150 -0.147 -0.034 0.413 185 F N -0.510 119.371 119.950 -0.115 0.000 2.399 185 F HA 0.101 nan 4.527 nan 0.000 0.334 185 F C 0.278 176.028 175.800 -0.083 0.000 1.097 185 F CA -0.440 57.484 58.000 -0.126 0.000 1.076 185 F CB 1.615 40.546 39.000 -0.116 0.000 1.162 185 F HN 0.377 8.735 8.300 0.097 0.000 0.495 186 D N 2.977 123.407 120.400 0.050 0.000 2.362 186 D HA -0.029 nan 4.640 nan 0.000 0.238 186 D C -1.665 174.552 176.300 -0.139 0.000 1.212 186 D CA -0.661 53.306 54.000 -0.054 0.000 0.902 186 D CB 0.228 40.963 40.800 -0.109 0.000 1.180 186 D HN 0.115 8.508 8.370 0.039 0.000 0.445 187 P HA -0.208 nan 4.420 nan 0.000 0.261 187 P C -1.464 175.422 177.300 -0.690 0.000 1.173 187 P CA 0.874 63.402 63.100 -0.954 0.000 0.760 187 P CB 0.315 31.244 31.700 -1.285 0.000 0.783 188 G N 1.592 109.984 108.800 -0.680 0.000 2.321 188 G HA2 -0.049 nan 3.960 nan 0.000 0.298 188 G HA3 -0.049 nan 3.960 nan 0.000 0.298 188 G C -3.224 171.643 174.900 -0.054 0.000 1.385 188 G CA -0.606 44.324 45.100 -0.283 0.000 0.856 188 G HN -0.381 7.359 8.290 -0.917 0.000 0.584 189 P HA 0.132 nan 4.420 nan 0.000 0.274 189 P C 0.460 177.774 177.300 0.023 0.000 1.256 189 P CA -0.389 62.749 63.100 0.063 0.000 0.795 189 P CB 0.889 32.608 31.700 0.033 0.000 1.038 190 G N 1.560 110.382 108.800 0.036 0.000 2.596 190 G HA2 -0.404 nan 3.960 nan 0.000 0.304 190 G HA3 -0.404 nan 3.960 nan 0.000 0.304 190 G C 0.623 175.514 174.900 -0.016 0.000 1.189 190 G CA 1.098 46.195 45.100 -0.005 0.000 0.986 190 G HN 0.304 8.632 8.290 0.063 0.000 0.548 191 I N 0.535 121.018 120.570 -0.144 0.000 2.916 191 I HA -0.051 nan 4.170 nan 0.000 0.267 191 I C 0.499 176.521 176.117 -0.159 0.000 1.263 191 I CA -0.732 60.413 61.300 -0.259 0.000 1.471 191 I CB -1.000 36.501 38.000 -0.832 0.000 1.089 191 I HN -0.005 8.094 8.210 -0.185 0.000 0.468 192 G N 0.113 108.873 108.800 -0.067 0.000 2.254 192 G HA2 -0.255 nan 3.960 nan 0.000 0.253 192 G HA3 -0.255 nan 3.960 nan 0.000 0.253 192 G C 0.059 175.126 174.900 0.278 0.000 1.246 192 G CA 0.749 45.869 45.100 0.034 0.000 0.946 192 G HN -0.414 7.661 8.290 -0.077 0.170 0.474 193 G N 6.512 115.506 108.800 0.323 0.000 2.217 193 G HA2 -0.414 nan 3.960 nan 0.000 0.246 193 G HA3 -0.414 nan 3.960 nan 0.000 0.246 193 G C -0.390 174.732 174.900 0.370 0.000 0.990 193 G CA 0.001 45.420 45.100 0.531 0.000 0.627 193 G HN -0.264 8.057 8.290 0.247 0.117 0.522 194 D N 3.398 123.993 120.400 0.326 0.000 2.362 194 D HA 0.114 nan 4.640 nan 0.000 0.242 194 D C -1.796 174.590 176.300 0.143 0.000 1.132 194 D CA 1.117 55.282 54.000 0.275 0.000 0.907 194 D CB 0.508 41.505 40.800 0.328 0.000 1.195 194 D HN -0.387 7.992 8.370 0.320 0.184 0.429 195 A N -0.812 122.053 122.820 0.076 0.000 2.359 195 A HA 0.813 nan 4.320 nan 0.000 0.303 195 A C -2.243 175.290 177.584 -0.085 0.000 1.066 195 A CA -0.927 51.018 52.037 -0.153 0.000 0.730 195 A CB 2.686 21.568 19.000 -0.197 0.000 1.211 195 A HN 0.193 8.450 8.150 0.178 0.000 0.439 196 H N 2.596 121.465 119.070 -0.334 0.000 2.489 196 H HA 0.728 nan 4.556 nan 0.000 0.343 196 H C -1.323 173.637 175.328 -0.614 0.000 1.086 196 H CA -3.195 52.683 56.048 -0.283 0.000 1.198 196 H CB 3.317 33.089 29.762 0.016 0.000 1.490 196 H HN 0.487 8.521 8.280 -0.410 0.000 0.504 197 F N 1.648 121.440 119.950 -0.263 0.000 2.444 197 F HA 0.180 nan 4.527 nan 0.000 0.342 197 F C -0.865 174.753 175.800 -0.303 0.000 1.121 197 F CA -1.666 56.096 58.000 -0.396 0.000 0.997 197 F CB 1.715 40.227 39.000 -0.814 0.000 1.130 197 F HN 0.544 8.759 8.300 -0.141 0.000 0.454 198 D N 4.599 124.678 120.400 -0.534 0.000 2.451 198 D HA -0.182 nan 4.640 nan 0.000 0.254 198 D C 0.719 177.081 176.300 0.104 0.000 1.204 198 D CA 0.955 54.528 54.000 -0.711 0.000 0.896 198 D CB 0.702 40.938 40.800 -0.939 0.000 1.136 198 D HN 0.261 8.187 8.370 -0.563 0.106 0.499 199 E N 7.231 127.513 120.200 0.137 0.000 2.208 199 E HA -0.164 nan 4.350 nan 0.000 0.193 199 E C 0.824 177.475 176.600 0.084 0.000 0.988 199 E CA 1.802 58.363 56.400 0.268 0.000 0.828 199 E CB 0.184 30.007 29.700 0.205 0.000 0.763 199 E HN 0.773 9.046 8.360 0.020 0.100 0.478 200 D N -1.508 118.882 120.400 -0.017 0.000 2.378 200 D HA -0.117 nan 4.640 nan 0.000 0.222 200 D C 0.221 176.430 176.300 -0.153 0.000 0.980 200 D CA 1.745 55.707 54.000 -0.064 0.000 0.907 200 D CB 0.059 40.827 40.800 -0.052 0.000 0.899 200 D HN -0.641 7.885 8.370 -0.036 -0.177 0.527 201 E N -1.684 118.349 120.200 -0.278 0.000 2.314 201 E HA 0.077 nan 4.350 nan 0.000 0.262 201 E C -1.098 175.157 176.600 -0.574 0.000 1.093 201 E CA -1.353 54.747 56.400 -0.501 0.000 0.908 201 E CB 1.096 30.204 29.700 -0.987 0.000 1.091 201 E HN -0.870 7.186 8.360 -0.213 0.176 0.425 202 R N 2.108 122.331 120.500 -0.462 0.000 2.233 202 R HA 0.120 nan 4.340 nan 0.000 0.334 202 R C -0.646 175.403 176.300 -0.418 0.000 1.037 202 R CA -1.241 54.645 56.100 -0.355 0.000 0.920 202 R CB -0.414 29.756 30.300 -0.217 0.000 1.137 202 R HN 0.248 8.346 8.270 -0.286 0.000 0.492 203 W N 6.958 128.255 121.300 -0.005 0.000 2.287 203 W HA -0.093 nan 4.660 nan 0.000 0.313 203 W C -0.337 176.149 176.519 -0.055 0.000 1.267 203 W CA -0.012 57.326 57.345 -0.013 0.000 1.201 203 W CB 0.567 30.009 29.460 -0.030 0.000 1.196 203 W HN 0.083 8.471 8.180 -0.220 -0.340 0.536 204 T N -1.044 113.626 114.554 0.193 0.000 2.910 204 T HA 0.311 nan 4.350 nan 0.000 0.287 204 T C -0.889 173.857 174.700 0.076 0.000 1.050 204 T CA -2.231 59.905 62.100 0.060 0.000 1.011 204 T CB 3.486 72.317 68.868 -0.063 0.000 1.195 204 T HN 0.649 8.937 8.240 0.259 0.108 0.540 205 N N 1.405 120.131 118.700 0.044 0.000 2.480 205 N HA 0.215 nan 4.740 nan 0.000 0.281 205 N C -1.649 173.915 175.510 0.090 0.000 1.381 205 N CA -0.696 52.400 53.050 0.078 0.000 0.903 205 N CB -0.157 38.374 38.487 0.073 0.000 1.274 205 N HN 0.392 8.777 8.380 0.009 0.000 0.505 206 N N -1.113 117.622 118.700 0.058 0.000 3.522 206 N HA 0.066 nan 4.740 nan 0.000 0.328 206 N C -0.773 174.849 175.510 0.187 0.000 1.623 206 N CA -0.293 52.814 53.050 0.095 0.000 0.812 206 N CB 0.220 38.624 38.487 -0.140 0.000 2.008 206 N HN -0.628 7.726 8.380 0.019 0.037 0.601 207 F N -6.562 113.579 119.950 0.318 0.000 2.502 207 F HA -0.064 nan 4.527 nan 0.000 0.298 207 F C 0.058 176.021 175.800 0.272 0.000 1.111 207 F CA 0.592 58.853 58.000 0.435 0.000 1.445 207 F CB -0.266 38.877 39.000 0.239 0.000 1.081 207 F HN -0.061 8.349 8.300 0.184 0.000 0.558 208 R N 0.509 120.678 120.500 -0.552 0.000 2.694 208 R HA -0.156 nan 4.340 nan 0.000 0.268 208 R C 0.097 176.265 176.300 -0.220 0.000 1.061 208 R CA -0.096 55.788 56.100 -0.359 0.000 1.133 208 R CB 0.621 30.631 30.300 -0.484 0.000 1.020 208 R HN -0.070 7.870 8.270 -0.990 -0.265 0.475 209 E N 3.329 123.352 120.200 -0.295 0.000 2.868 209 E HA -0.375 nan 4.350 nan 0.000 0.246 209 E C -0.616 175.525 176.600 -0.766 0.000 0.962 209 E CA 1.425 57.452 56.400 -0.620 0.000 0.955 209 E CB -1.053 28.149 29.700 -0.830 0.000 0.903 209 E HN 0.320 8.531 8.360 -0.248 0.000 0.524 210 Y N -0.497 119.570 120.300 -0.388 0.000 3.038 210 Y HA -0.426 nan 4.550 nan 0.000 0.140 210 Y C -1.283 174.617 175.900 -0.001 0.000 2.014 210 Y CA -0.613 57.269 58.100 -0.363 0.000 1.080 210 Y CB -3.095 34.931 38.460 -0.723 0.000 1.603 210 Y HN 0.049 7.951 8.280 -0.629 0.000 0.364 211 N N 1.124 119.919 118.700 0.158 0.000 2.416 211 N HA 0.017 nan 4.740 nan 0.000 0.265 211 N C 0.884 176.524 175.510 0.217 0.000 1.195 211 N CA -0.073 52.996 53.050 0.032 0.000 0.943 211 N CB 0.493 38.688 38.487 -0.487 0.000 1.115 211 N HN -0.500 7.993 8.380 0.189 0.000 0.481 212 L N 6.647 128.038 121.223 0.281 0.000 2.021 212 L HA -0.514 nan 4.340 nan 0.000 0.215 212 L C 0.946 177.814 176.870 -0.003 0.000 1.074 212 L CA 3.701 58.590 54.840 0.083 0.000 0.760 212 L CB -0.082 41.931 42.059 -0.078 0.000 0.889 212 L HN 0.237 8.633 8.230 0.276 0.000 0.433 213 H N -1.727 117.318 119.070 -0.043 0.000 2.387 213 H HA -0.352 nan 4.556 nan 0.000 0.299 213 H C 1.853 177.187 175.328 0.010 0.000 1.099 213 H CA 3.783 59.805 56.048 -0.043 0.000 1.315 213 H CB -0.110 29.646 29.762 -0.009 0.000 1.380 213 H HN 0.067 8.444 8.280 0.162 0.000 0.513 214 R N -1.219 119.215 120.500 -0.110 0.000 2.092 214 R HA -0.193 nan 4.340 nan 0.000 0.231 214 R C 2.533 178.854 176.300 0.035 0.000 1.119 214 R CA 2.598 58.638 56.100 -0.100 0.000 0.970 214 R CB -0.693 29.495 30.300 -0.188 0.000 0.864 214 R HN -0.513 7.732 8.270 -0.041 0.000 0.440 215 V N -0.506 119.498 119.914 0.150 0.000 2.446 215 V HA -0.212 nan 4.120 nan 0.000 0.244 215 V C 1.530 177.768 176.094 0.241 0.000 1.039 215 V CA 3.769 66.222 62.300 0.256 0.000 1.045 215 V CB -0.752 31.323 31.823 0.421 0.000 0.681 215 V HN -0.630 7.655 8.190 0.158 0.000 0.459 216 A N -0.849 122.054 122.820 0.138 0.000 1.883 216 A HA -0.367 nan 4.320 nan 0.000 0.217 216 A C 1.608 179.202 177.584 0.016 0.000 1.186 216 A CA 3.570 55.667 52.037 0.100 0.000 0.624 216 A CB -0.875 18.036 19.000 -0.148 0.000 0.822 216 A HN 0.409 8.578 8.150 0.033 0.000 0.444 217 A N -2.695 120.095 122.820 -0.049 0.000 1.908 217 A HA -0.364 nan 4.320 nan 0.000 0.218 217 A C 1.822 179.545 177.584 0.232 0.000 1.181 217 A CA 3.084 55.139 52.037 0.030 0.000 0.627 217 A CB -0.880 18.006 19.000 -0.190 0.000 0.818 217 A HN -0.183 7.882 8.150 -0.142 0.000 0.445 218 H N -0.400 118.719 119.070 0.082 0.000 2.270 218 H HA -0.326 nan 4.556 nan 0.000 0.299 218 H C 2.360 177.643 175.328 -0.076 0.000 1.077 218 H CA 3.776 59.859 56.048 0.058 0.000 1.294 218 H CB 0.305 30.108 29.762 0.069 0.000 1.371 218 H HN -0.683 7.720 8.280 0.219 0.008 0.491 219 E N -1.423 118.879 120.200 0.170 0.000 2.085 219 E HA -0.348 nan 4.350 nan 0.000 0.194 219 E C 2.706 179.259 176.600 -0.078 0.000 0.994 219 E CA 2.406 58.843 56.400 0.061 0.000 0.801 219 E CB -0.475 29.196 29.700 -0.048 0.000 0.743 219 E HN -0.189 8.319 8.360 0.247 0.000 0.453 220 L N -2.492 118.655 121.223 -0.127 0.000 2.191 220 L HA -0.178 nan 4.340 nan 0.000 0.212 220 L C 2.303 178.946 176.870 -0.378 0.000 1.103 220 L CA 2.009 56.704 54.840 -0.241 0.000 0.769 220 L CB -1.086 40.733 42.059 -0.400 0.000 0.908 220 L HN 0.446 8.636 8.230 -0.067 0.000 0.438 221 G N -3.298 105.192 108.800 -0.516 0.000 2.422 221 G HA2 -0.291 nan 3.960 nan 0.000 0.218 221 G HA3 -0.291 nan 3.960 nan 0.000 0.218 221 G C 1.234 175.828 174.900 -0.510 0.000 1.140 221 G CA 2.062 46.609 45.100 -0.921 0.000 0.775 221 G HN -0.282 7.692 8.290 -0.301 0.135 0.545 222 H N 1.847 120.745 119.070 -0.286 0.000 2.395 222 H HA 0.054 nan 4.556 nan 0.000 0.299 222 H C 3.278 178.544 175.328 -0.103 0.000 1.070 222 H CA 1.767 57.694 56.048 -0.201 0.000 1.356 222 H CB -0.172 29.485 29.762 -0.174 0.000 1.401 222 H HN -0.396 7.540 8.280 -0.342 0.139 0.524 223 S N 0.298 116.045 115.700 0.080 0.000 2.474 223 S HA -0.204 nan 4.470 nan 0.000 0.235 223 S C 1.248 176.087 174.600 0.398 0.000 0.997 223 S CA 3.822 62.158 58.200 0.226 0.000 0.949 223 S CB -0.206 63.132 63.200 0.230 0.000 0.766 223 S HN -0.292 7.939 8.310 0.012 0.086 0.517 224 L N -3.400 117.942 121.223 0.198 0.000 2.554 224 L HA 0.058 nan 4.340 nan 0.000 0.225 224 L C 0.018 177.004 176.870 0.194 0.000 1.104 224 L CA 0.407 55.442 54.840 0.326 0.000 0.866 224 L CB 0.484 42.596 42.059 0.089 0.000 1.047 224 L HN -0.584 7.465 8.230 -0.007 0.176 0.468 225 G N -2.965 105.849 108.800 0.023 0.000 2.205 225 G HA2 -0.345 nan 3.960 nan 0.000 0.180 225 G HA3 -0.345 nan 3.960 nan 0.000 0.180 225 G C -0.560 174.308 174.900 -0.053 0.000 1.004 225 G CA -0.569 44.504 45.100 -0.045 0.000 0.670 225 G HN -0.525 7.635 8.290 0.008 0.135 0.496 226 L N 1.050 122.227 121.223 -0.078 0.000 2.380 226 L HA 0.148 nan 4.340 nan 0.000 0.273 226 L C -0.321 176.557 176.870 0.013 0.000 1.138 226 L CA 0.194 54.979 54.840 -0.092 0.000 0.832 226 L CB 0.784 42.693 42.059 -0.251 0.000 1.124 226 L HN 0.012 8.173 8.230 -0.115 0.000 0.454 227 S N 3.448 119.144 115.700 -0.007 0.000 2.623 227 S HA 0.135 nan 4.470 nan 0.000 0.278 227 S C -0.613 174.008 174.600 0.035 0.000 1.148 227 S CA -0.717 57.479 58.200 -0.007 0.000 1.028 227 S CB 0.879 64.072 63.200 -0.012 0.000 1.145 227 S HN 0.145 8.445 8.310 -0.017 0.000 0.523 228 H N -1.481 117.669 119.070 0.134 0.000 2.499 228 H HA 0.254 nan 4.556 nan 0.000 0.352 228 H C -1.641 173.745 175.328 0.097 0.000 1.237 228 H CA -0.534 55.588 56.048 0.123 0.000 1.343 228 H CB 1.761 31.589 29.762 0.110 0.000 1.578 228 H HN 0.351 8.669 8.280 0.062 0.000 0.577 229 S N -0.716 115.164 115.700 0.301 0.000 2.621 229 S HA 0.253 nan 4.470 nan 0.000 0.302 229 S C -0.307 174.466 174.600 0.289 0.000 1.093 229 S CA -1.399 56.946 58.200 0.243 0.000 1.017 229 S CB 1.416 64.759 63.200 0.238 0.000 1.077 229 S HN -0.017 8.400 8.310 0.344 0.100 0.517 230 T N -1.575 113.126 114.554 0.246 0.000 3.037 230 T HA 0.163 nan 4.350 nan 0.000 0.251 230 T C 0.571 175.443 174.700 0.287 0.000 1.079 230 T CA -0.183 62.086 62.100 0.281 0.000 1.067 230 T CB 0.124 69.090 68.868 0.163 0.000 0.948 230 T HN 0.452 8.803 8.240 0.185 0.000 0.496 231 D N 3.450 123.957 120.400 0.178 0.000 2.382 231 D HA -0.022 nan 4.640 nan 0.000 0.259 231 D C 1.369 177.573 176.300 -0.159 0.000 1.224 231 D CA 0.135 54.152 54.000 0.028 0.000 0.894 231 D CB 0.989 41.814 40.800 0.043 0.000 1.127 231 D HN -0.527 7.917 8.370 0.187 0.038 0.487 232 I N 5.914 126.218 120.570 -0.444 0.000 3.083 232 I HA -0.140 nan 4.170 nan 0.000 0.273 232 I C -0.857 174.977 176.117 -0.473 0.000 1.297 232 I CA 0.855 61.587 61.300 -0.947 0.000 1.452 232 I CB 0.056 37.649 38.000 -0.678 0.000 1.078 232 I HN 0.295 8.348 8.210 -0.262 0.000 0.484 233 G N -2.202 106.467 108.800 -0.220 0.000 3.044 233 G HA2 0.131 nan 3.960 nan 0.000 0.223 233 G HA3 0.131 nan 3.960 nan 0.000 0.223 233 G C -0.990 173.894 174.900 -0.026 0.000 1.123 233 G CA -1.003 44.035 45.100 -0.103 0.000 0.765 233 G HN -0.270 8.185 8.290 -0.178 -0.273 0.546 234 A N -0.621 122.210 122.820 0.018 0.000 2.296 234 A HA 0.251 nan 4.320 nan 0.000 0.264 234 A C 0.523 178.191 177.584 0.140 0.000 1.097 234 A CA -1.111 50.977 52.037 0.085 0.000 0.811 234 A CB 1.802 20.876 19.000 0.124 0.000 1.072 234 A HN -0.667 7.370 8.150 -0.007 0.108 0.495 235 L N -0.489 120.818 121.223 0.140 0.000 2.156 235 L HA -0.059 nan 4.340 nan 0.000 0.208 235 L C 1.136 178.166 176.870 0.267 0.000 1.095 235 L CA 2.800 57.747 54.840 0.177 0.000 0.770 235 L CB 0.792 42.925 42.059 0.124 0.000 0.914 235 L HN 0.355 9.165 8.230 0.117 -0.510 0.439 236 M N -4.507 115.210 119.600 0.195 0.000 2.568 236 M HA 0.024 nan 4.480 nan 0.000 0.226 236 M C -0.221 176.317 176.300 0.396 0.000 1.148 236 M CA -2.228 53.139 55.300 0.111 0.000 1.007 236 M CB -2.482 30.136 32.600 0.029 0.000 1.651 236 M HN -0.778 7.831 8.290 0.189 -0.205 0.488 237 Y N 3.926 124.368 120.300 0.236 0.000 2.578 237 Y HA -0.171 nan 4.550 nan 0.000 0.339 237 Y C -1.195 174.710 175.900 0.009 0.000 1.231 237 Y CA 0.029 58.197 58.100 0.113 0.000 1.461 237 Y CB 0.231 38.734 38.460 0.072 0.000 1.323 237 Y HN -0.862 7.600 8.280 0.444 0.085 0.590 238 P HA -0.141 nan 4.420 nan 0.000 0.221 238 P C -1.607 175.400 177.300 -0.489 0.000 1.145 238 P CA 1.413 63.947 63.100 -0.942 0.000 0.795 238 P CB 0.129 31.319 31.700 -0.850 0.000 0.775 239 S N -1.850 113.656 115.700 -0.323 0.000 2.600 239 S HA 0.094 nan 4.470 nan 0.000 0.300 239 S C -1.339 173.332 174.600 0.118 0.000 1.087 239 S CA -1.127 57.040 58.200 -0.054 0.000 0.965 239 S CB 1.979 65.192 63.200 0.021 0.000 1.089 239 S HN -0.758 7.285 8.310 -0.444 0.000 0.496 240 Y N 2.650 122.958 120.300 0.013 0.000 2.597 240 Y HA -0.128 nan 4.550 nan 0.000 0.336 240 Y C -1.087 174.901 175.900 0.147 0.000 1.216 240 Y CA 1.511 59.657 58.100 0.077 0.000 1.463 240 Y CB 0.653 39.172 38.460 0.100 0.000 1.303 240 Y HN 0.005 8.422 8.280 0.228 0.000 0.576 241 T N 8.458 122.795 114.554 -0.362 0.000 3.012 241 T HA 0.102 nan 4.350 nan 0.000 0.330 241 T C -2.448 172.060 174.700 -0.320 0.000 1.321 241 T CA -0.800 61.175 62.100 -0.208 0.000 1.067 241 T CB 1.627 70.492 68.868 -0.005 0.000 1.235 241 T HN -0.170 7.709 8.240 -0.601 0.000 0.479 242 F N 5.381 125.132 119.950 -0.333 0.000 2.659 242 F HA 0.421 nan 4.527 nan 0.000 0.342 242 F C -0.203 175.562 175.800 -0.059 0.000 1.168 242 F CA -1.921 55.953 58.000 -0.210 0.000 1.003 242 F CB 2.105 41.029 39.000 -0.126 0.000 1.267 242 F HN 0.147 8.481 8.300 0.057 0.000 0.463 243 S N 5.485 121.061 115.700 -0.207 0.000 2.607 243 S HA 0.036 nan 4.470 nan 0.000 0.224 243 S C 0.909 175.269 174.600 -0.401 0.000 0.969 243 S CA 0.450 58.514 58.200 -0.227 0.000 0.927 243 S CB 0.814 63.923 63.200 -0.153 0.000 0.772 243 S HN 0.763 8.989 8.310 -0.140 0.000 0.533 244 G N -0.075 108.169 108.800 -0.926 0.000 2.213 244 G HA2 -0.259 nan 3.960 nan 0.000 0.226 244 G HA3 -0.259 nan 3.960 nan 0.000 0.226 244 G C -1.394 173.051 174.900 -0.758 0.000 0.992 244 G CA -0.341 44.197 45.100 -0.936 0.000 0.632 244 G HN -0.069 7.277 8.290 -1.437 0.083 0.511 245 D N -1.235 118.827 120.400 -0.564 0.000 2.547 245 D HA 0.151 nan 4.640 nan 0.000 0.231 245 D C -2.046 174.209 176.300 -0.075 0.000 1.099 245 D CA -0.857 53.011 54.000 -0.219 0.000 0.901 245 D CB 3.608 44.328 40.800 -0.133 0.000 1.478 245 D HN -0.665 7.295 8.370 -0.538 0.087 0.471 246 V N 2.894 122.840 119.914 0.053 0.000 2.454 246 V HA 0.330 nan 4.120 nan 0.000 0.267 246 V C -2.088 174.012 176.094 0.011 0.000 0.993 246 V CA -0.252 62.094 62.300 0.077 0.000 0.836 246 V CB 0.698 32.621 31.823 0.166 0.000 1.055 246 V HN 0.036 8.258 8.190 0.052 0.000 0.452 247 Q N 4.663 124.443 119.800 -0.033 0.000 2.337 247 Q HA 0.312 nan 4.340 nan 0.000 0.270 247 Q C -1.057 174.886 176.000 -0.094 0.000 1.043 247 Q CA -1.261 54.503 55.803 -0.066 0.000 0.794 247 Q CB 3.129 31.839 28.738 -0.047 0.000 1.281 247 Q HN 0.093 8.346 8.270 -0.028 0.000 0.446 248 L N 1.658 122.785 121.223 -0.159 0.000 2.490 248 L HA -0.012 nan 4.340 nan 0.000 0.274 248 L C -0.570 176.261 176.870 -0.065 0.000 1.201 248 L CA 0.135 54.877 54.840 -0.162 0.000 0.869 248 L CB -0.319 41.572 42.059 -0.280 0.000 1.123 248 L HN 0.151 8.268 8.230 -0.190 0.000 0.484 249 A N 4.396 127.206 122.820 -0.017 0.000 2.280 249 A HA 0.074 nan 4.320 nan 0.000 0.268 249 A C -0.214 177.383 177.584 0.022 0.000 1.111 249 A CA -0.497 51.544 52.037 0.006 0.000 0.814 249 A CB 1.122 20.137 19.000 0.025 0.000 1.093 249 A HN 0.611 9.113 8.150 -0.005 -0.355 0.498 250 Q N 0.234 120.049 119.800 0.025 0.000 2.170 250 Q HA -0.321 nan 4.340 nan 0.000 0.203 250 Q C 1.441 177.476 176.000 0.059 0.000 0.976 250 Q CA 3.578 59.403 55.803 0.036 0.000 0.858 250 Q CB -0.442 28.313 28.738 0.029 0.000 0.907 250 Q HN 0.520 8.800 8.270 0.017 0.000 0.433 251 D N -1.459 118.979 120.400 0.063 0.000 2.104 251 D HA -0.312 nan 4.640 nan 0.000 0.194 251 D C 1.526 177.897 176.300 0.118 0.000 0.994 251 D CA 4.346 58.396 54.000 0.083 0.000 0.830 251 D CB -0.914 39.938 40.800 0.086 0.000 0.959 251 D HN 0.414 8.805 8.370 0.052 0.011 0.452 252 D N -1.336 119.148 120.400 0.139 0.000 2.117 252 D HA -0.213 nan 4.640 nan 0.000 0.198 252 D C 2.702 179.162 176.300 0.266 0.000 0.982 252 D CA 3.179 57.322 54.000 0.239 0.000 0.828 252 D CB -0.356 40.583 40.800 0.231 0.000 0.967 252 D HN 0.101 8.461 8.370 0.108 0.075 0.464 253 I N 0.413 121.075 120.570 0.153 0.000 2.179 253 I HA -0.593 nan 4.170 nan 0.000 0.242 253 I C 1.798 178.005 176.117 0.149 0.000 1.088 253 I CA 4.008 65.393 61.300 0.143 0.000 1.357 253 I CB -0.261 37.782 38.000 0.072 0.000 1.051 253 I HN 0.015 8.285 8.210 0.100 0.000 0.409 254 D N -0.067 120.402 120.400 0.115 0.000 2.092 254 D HA -0.268 nan 4.640 nan 0.000 0.193 254 D C 2.929 179.291 176.300 0.104 0.000 0.994 254 D CA 3.631 57.688 54.000 0.095 0.000 0.828 254 D CB -0.634 40.210 40.800 0.073 0.000 0.963 254 D HN 0.476 8.792 8.370 0.104 0.117 0.450 255 G N -0.973 107.898 108.800 0.118 0.000 2.418 255 G HA2 -0.263 nan 3.960 nan 0.000 0.217 255 G HA3 -0.263 nan 3.960 nan 0.000 0.217 255 G C 1.412 176.380 174.900 0.113 0.000 1.158 255 G CA 1.767 46.926 45.100 0.098 0.000 0.771 255 G HN 0.102 8.469 8.290 0.129 0.000 0.545 256 I N 1.616 122.302 120.570 0.194 0.000 2.252 256 I HA -0.330 nan 4.170 nan 0.000 0.245 256 I C 1.130 177.408 176.117 0.268 0.000 1.102 256 I CA 1.656 63.111 61.300 0.260 0.000 1.385 256 I CB 0.206 38.453 38.000 0.411 0.000 1.064 256 I HN -0.442 7.914 8.210 0.243 0.000 0.414 257 Q N -1.056 118.874 119.800 0.216 0.000 2.224 257 Q HA -0.349 nan 4.340 nan 0.000 0.203 257 Q C 2.765 178.831 176.000 0.111 0.000 0.970 257 Q CA 3.196 59.103 55.803 0.174 0.000 0.865 257 Q CB -0.296 28.523 28.738 0.135 0.000 0.922 257 Q HN -0.080 8.315 8.270 0.208 0.000 0.445 258 A N -0.599 122.267 122.820 0.077 0.000 2.015 258 A HA -0.177 nan 4.320 nan 0.000 0.219 258 A C 0.655 178.227 177.584 -0.021 0.000 1.163 258 A CA 2.590 54.644 52.037 0.029 0.000 0.646 258 A CB -0.571 18.442 19.000 0.021 0.000 0.806 258 A HN -0.268 7.911 8.150 0.093 0.027 0.448 259 I N -4.356 116.181 120.570 -0.056 0.000 2.385 259 I HA -0.216 nan 4.170 nan 0.000 0.244 259 I C 1.588 177.505 176.117 -0.333 0.000 1.089 259 I CA 2.947 64.088 61.300 -0.265 0.000 1.410 259 I CB 0.988 38.712 38.000 -0.459 0.000 1.117 259 I HN -0.728 7.337 8.210 0.015 0.154 0.429 260 Y N -3.873 116.466 120.300 0.065 0.000 2.449 260 Y HA -0.041 nan 4.550 nan 0.000 0.254 260 Y C 0.301 176.234 175.900 0.055 0.000 1.140 260 Y CA 0.355 58.495 58.100 0.067 0.000 1.272 260 Y CB 1.240 39.753 38.460 0.088 0.000 1.114 260 Y HN -0.381 8.000 8.280 0.168 0.000 0.525 261 G N -0.496 108.413 108.800 0.183 0.000 2.712 261 G HA2 -0.331 nan 3.960 nan 0.000 0.683 261 G HA3 -0.331 nan 3.960 nan 0.000 0.683 261 G C -2.327 172.651 174.900 0.131 0.000 1.320 261 G CA -0.606 44.569 45.100 0.125 0.000 0.847 261 G HN -0.447 7.825 8.290 0.159 0.113 0.553 262 R N -0.868 119.687 120.500 0.092 0.000 2.532 262 R HA 0.195 nan 4.340 nan 0.000 0.272 262 R C -0.950 175.388 176.300 0.062 0.000 1.032 262 R CA -0.892 55.255 56.100 0.080 0.000 1.089 262 R CB 1.050 31.387 30.300 0.061 0.000 1.098 262 R HN 0.161 8.476 8.270 0.076 0.000 0.526 263 S N 0.107 115.839 115.700 0.053 0.000 2.592 263 S HA -0.035 nan 4.470 nan 0.000 0.271 263 S C 0.170 174.786 174.600 0.025 0.000 1.326 263 S CA -0.090 58.130 58.200 0.034 0.000 1.024 263 S CB 0.756 63.974 63.200 0.030 0.000 0.921 263 S HN 0.346 8.691 8.310 0.059 0.000 0.527 264 Q N 4.427 124.237 119.800 0.016 0.000 2.304 264 Q HA -0.004 nan 4.340 nan 0.000 0.204 264 Q C -0.160 175.846 176.000 0.010 0.000 0.936 264 Q CA 0.860 56.671 55.803 0.013 0.000 0.878 264 Q CB 0.437 29.181 28.738 0.010 0.000 0.983 264 Q HN 0.603 8.879 8.270 0.010 0.000 0.516 265 N N 0.000 118.704 118.700 0.006 0.000 1.763 265 N HA 0.000 nan 4.740 nan 0.000 0.220 265 N CA 0.000 53.053 53.050 0.005 0.000 0.885 265 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 265 N HN 0.000 8.382 8.380 0.003 0.000 0.667