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 3g8l_1_A DATA FIRST_RESID 109 DATA SEQUENCE PGNDLLESLH KEQNRWYSET KTFSDSSQHT GRGFEKYWFc YGIKcYYFVM DATA SEQUENCE DRKTWSGcKQ TcQISSLSLL KIDNEDELKF LKLLVPSDSY WIGLSYDNKK DATA SEQUENCE KDWAWINNGP SKLALNTMKY NIRDGGcMLL SKTRLDNDNc DKSFIcIcGK DATA SEQUENCE RLDKFPH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.321 177.300 0.034 0.000 1.155 109 P CA 0.000 63.118 63.100 0.030 0.000 0.800 109 P CB 0.000 31.720 31.700 0.033 0.000 0.726 110 G N 1.382 110.199 108.800 0.028 0.000 2.454 110 G HA2 -0.157 3.785 3.960 -0.029 0.000 0.214 110 G HA3 -0.157 3.785 3.960 -0.029 0.000 0.214 110 G C 1.160 176.082 174.900 0.036 0.000 1.217 110 G CA 0.815 45.932 45.100 0.029 0.000 0.799 110 G HN 0.343 nan 8.290 nan 0.000 0.538 111 N N 0.599 119.318 118.700 0.031 0.000 2.325 111 N HA -0.024 4.698 4.740 -0.029 0.000 0.182 111 N C 1.141 176.674 175.510 0.039 0.000 1.088 111 N CA 0.339 53.411 53.050 0.037 0.000 0.879 111 N CB 0.284 38.785 38.487 0.024 0.000 0.983 111 N HN 0.293 nan 8.380 nan 0.000 0.471 112 D N 1.158 121.578 120.400 0.032 0.000 2.221 112 D HA -0.160 4.463 4.640 -0.029 0.000 0.204 112 D C 1.808 178.129 176.300 0.035 0.000 0.982 112 D CA 0.558 54.575 54.000 0.029 0.000 0.857 112 D CB 0.149 40.965 40.800 0.027 0.000 0.934 112 D HN 0.189 nan 8.370 nan 0.000 0.475 113 L N 0.284 121.536 121.223 0.048 0.000 2.121 113 L HA 0.031 4.354 4.340 -0.029 0.000 0.200 113 L C 2.249 179.134 176.870 0.025 0.000 1.077 113 L CA 0.863 55.736 54.840 0.054 0.000 0.766 113 L CB -1.134 40.986 42.059 0.100 0.000 0.931 113 L HN -0.086 nan 8.230 nan 0.000 0.452 114 L N 0.248 121.501 121.223 0.049 0.000 1.978 114 L HA -0.338 3.985 4.340 -0.029 0.000 0.235 114 L C 2.396 179.372 176.870 0.177 0.000 1.094 114 L CA 2.276 57.184 54.840 0.114 0.000 0.814 114 L CB -1.063 41.124 42.059 0.213 0.000 0.911 114 L HN 0.360 nan 8.230 nan 0.000 0.442 115 E N -1.172 119.105 120.200 0.129 0.000 2.348 115 E HA -0.365 3.967 4.350 -0.029 0.000 0.234 115 E C 1.994 178.611 176.600 0.030 0.000 1.110 115 E CA 2.113 58.553 56.400 0.066 0.000 0.987 115 E CB -0.496 29.219 29.700 0.025 0.000 0.834 115 E HN 0.527 nan 8.360 nan 0.000 0.468 116 S N -0.228 115.466 115.700 -0.011 0.000 2.370 116 S HA -0.016 4.436 4.470 -0.029 0.000 0.214 116 S C 1.718 176.218 174.600 -0.167 0.000 1.033 116 S CA 0.050 58.210 58.200 -0.068 0.000 0.941 116 S CB -0.132 63.046 63.200 -0.036 0.000 0.886 116 S HN 0.005 nan 8.310 nan 0.000 0.521 117 L N 2.227 123.325 121.223 -0.208 0.000 2.059 117 L HA -0.295 4.027 4.340 -0.029 0.000 0.242 117 L C 2.095 178.647 176.870 -0.529 0.000 1.107 117 L CA 2.157 56.762 54.840 -0.392 0.000 0.836 117 L CB -1.977 39.810 42.059 -0.453 0.000 0.933 117 L HN 0.449 nan 8.230 nan 0.000 0.446 118 H N -0.728 118.225 119.070 -0.194 0.000 2.330 118 H HA -0.229 4.306 4.556 -0.035 0.000 0.290 118 H C 2.158 177.320 175.328 -0.276 0.000 1.111 118 H CA 2.229 58.147 56.048 -0.216 0.000 1.226 118 H CB -0.209 29.464 29.762 -0.147 0.000 1.355 118 H HN 0.420 nan 8.280 nan 0.000 0.485 119 K N 0.190 120.493 120.400 -0.163 0.000 2.116 119 K HA -0.066 4.237 4.320 -0.029 0.000 0.203 119 K C 1.923 178.293 176.600 -0.383 0.000 1.052 119 K CA 0.837 56.999 56.287 -0.209 0.000 0.952 119 K CB 0.199 32.619 32.500 -0.133 0.000 0.729 119 K HN 0.313 nan 8.250 nan 0.000 0.446 120 E N 1.067 120.947 120.200 -0.532 0.000 2.338 120 E HA -0.165 4.167 4.350 -0.029 0.000 0.197 120 E C 1.994 177.701 176.600 -1.488 0.000 1.007 120 E CA 0.745 56.631 56.400 -0.857 0.000 0.849 120 E CB 0.179 29.422 29.700 -0.761 0.000 0.774 120 E HN 0.287 nan 8.360 nan 0.000 0.506 121 Q N 1.009 120.181 119.800 -1.046 0.000 2.033 121 Q HA -0.072 4.251 4.340 -0.029 0.000 0.196 121 Q C 1.653 177.359 176.000 -0.491 0.000 0.970 121 Q CA 0.857 56.122 55.803 -0.896 0.000 0.828 121 Q CB -0.047 28.359 28.738 -0.552 0.000 0.895 121 Q HN 0.369 nan 8.270 nan 0.000 0.440 122 N N 0.580 119.072 118.700 -0.347 0.000 2.289 122 N HA -0.186 4.536 4.740 -0.029 0.000 0.184 122 N C 1.917 177.342 175.510 -0.141 0.000 1.016 122 N CA 0.812 53.741 53.050 -0.201 0.000 0.872 122 N CB -0.169 38.225 38.487 -0.154 0.000 0.973 122 N HN 0.182 nan 8.380 nan 0.000 0.433 123 R N 0.627 120.973 120.500 -0.257 0.000 2.062 123 R HA -0.069 4.254 4.340 -0.029 0.000 0.231 123 R C 1.887 178.180 176.300 -0.011 0.000 1.136 123 R CA 1.348 57.350 56.100 -0.163 0.000 0.948 123 R CB -0.118 30.041 30.300 -0.235 0.000 0.845 123 R HN 0.213 nan 8.270 nan 0.000 0.430 124 W N -0.088 121.161 121.300 -0.083 0.000 2.425 124 W HA -0.126 4.529 4.660 -0.008 0.000 0.277 124 W C 1.934 178.398 176.519 -0.091 0.000 1.231 124 W CA 0.024 57.311 57.345 -0.097 0.000 1.248 124 W CB -1.286 28.131 29.460 -0.070 0.000 1.117 124 W HN 0.210 nan 8.180 nan 0.000 0.568 125 Y N 2.639 122.912 120.300 -0.045 0.000 2.030 125 Y HA -0.358 4.175 4.550 -0.029 0.000 0.274 125 Y C 2.625 178.408 175.900 -0.194 0.000 1.153 125 Y CA 3.051 60.923 58.100 -0.380 0.000 1.115 125 Y CB -0.811 37.280 38.460 -0.615 0.000 0.969 125 Y HN -0.127 nan 8.280 nan 0.000 0.488 126 S N -0.134 115.455 115.700 -0.184 0.000 2.474 126 S HA -0.135 4.318 4.470 -0.029 0.000 0.235 126 S C 1.430 175.924 174.600 -0.176 0.000 0.997 126 S CA 1.228 59.269 58.200 -0.265 0.000 0.949 126 S CB -0.419 62.718 63.200 -0.106 0.000 0.766 126 S HN 0.671 nan 8.310 nan 0.000 0.517 127 E N 1.420 121.562 120.200 -0.096 0.000 2.299 127 E HA -0.025 4.307 4.350 -0.029 0.000 0.193 127 E C 1.942 178.489 176.600 -0.088 0.000 0.998 127 E CA 1.282 57.647 56.400 -0.060 0.000 0.851 127 E CB -0.163 29.529 29.700 -0.013 0.000 0.795 127 E HN 0.791 nan 8.360 nan 0.000 0.492 128 T N -1.891 112.573 114.554 -0.150 0.000 2.969 128 T HA 0.084 4.417 4.350 -0.029 0.000 0.250 128 T C 0.960 175.662 174.700 0.003 0.000 1.021 128 T CA -0.517 61.504 62.100 -0.132 0.000 1.003 128 T CB 0.122 68.653 68.868 -0.562 0.000 1.040 128 T HN -0.228 nan 8.240 nan 0.000 0.492 129 K N 2.742 123.047 120.400 -0.159 0.000 2.386 129 K HA -0.041 4.261 4.320 -0.029 0.000 0.255 129 K C -0.784 175.790 176.600 -0.043 0.000 1.134 129 K CA 0.980 57.132 56.287 -0.225 0.000 1.203 129 K CB -0.528 31.710 32.500 -0.437 0.000 0.768 129 K HN 0.411 nan 8.250 nan 0.000 0.501 130 T N 3.917 118.488 114.554 0.027 0.000 2.916 130 T HA 0.360 4.692 4.350 -0.029 0.000 0.305 130 T C -1.349 173.379 174.700 0.046 0.000 1.119 130 T CA -0.585 61.547 62.100 0.053 0.000 1.008 130 T CB 0.753 69.679 68.868 0.096 0.000 1.129 130 T HN 0.313 nan 8.240 nan 0.000 0.480 131 F N 4.098 123.983 119.950 -0.108 0.000 2.361 131 F HA 0.641 5.150 4.527 -0.030 0.000 0.364 131 F C 0.349 176.071 175.800 -0.131 0.000 1.117 131 F CA -0.639 57.274 58.000 -0.146 0.000 1.071 131 F CB 0.359 39.320 39.000 -0.066 0.000 1.188 131 F HN 0.574 nan 8.300 nan 0.000 0.464 132 S N 3.782 119.235 115.700 -0.412 0.000 2.732 132 S HA 0.683 5.135 4.470 -0.029 0.000 0.293 132 S C -1.297 173.123 174.600 -0.299 0.000 1.159 132 S CA -0.990 57.037 58.200 -0.289 0.000 0.847 132 S CB 2.107 65.223 63.200 -0.140 0.000 1.169 132 S HN 0.546 nan 8.310 nan 0.000 0.501 133 D N -0.230 120.131 120.400 -0.065 0.000 2.272 133 D HA 0.518 5.141 4.640 -0.029 0.000 0.247 133 D C -0.826 175.617 176.300 0.239 0.000 0.990 133 D CA -0.565 53.497 54.000 0.103 0.000 0.931 133 D CB 1.673 42.498 40.800 0.043 0.000 1.195 133 D HN 0.389 nan 8.370 nan 0.000 0.477 134 S N -0.659 115.197 115.700 0.259 0.000 2.437 134 S HA 0.268 4.720 4.470 -0.029 0.000 0.305 134 S C 0.541 175.194 174.600 0.089 0.000 1.109 134 S CA -0.722 57.578 58.200 0.167 0.000 1.099 134 S CB 0.480 63.732 63.200 0.087 0.000 1.004 134 S HN 0.452 nan 8.310 nan 0.000 0.475 135 S N 4.290 120.029 115.700 0.066 0.000 3.110 135 S HA 0.155 4.608 4.470 -0.029 0.000 0.253 135 S C -0.065 174.547 174.600 0.021 0.000 1.074 135 S CA -0.121 58.101 58.200 0.037 0.000 1.201 135 S CB -0.434 62.782 63.200 0.026 0.000 0.889 135 S HN 0.680 nan 8.310 nan 0.000 0.490 136 Q N 0.909 120.724 119.800 0.026 0.000 2.350 136 Q HA 0.260 4.583 4.340 -0.029 0.000 0.255 136 Q C -0.926 175.112 176.000 0.063 0.000 0.951 136 Q CA -0.278 55.535 55.803 0.017 0.000 0.751 136 Q CB 1.053 29.791 28.738 -0.001 0.000 1.296 136 Q HN 0.743 nan 8.270 nan 0.000 0.453 137 H N -0.232 118.824 119.070 -0.022 0.000 3.031 137 H HA -0.177 4.362 4.556 -0.029 0.000 0.293 137 H C 0.950 176.277 175.328 -0.001 0.000 1.305 137 H CA 0.755 56.794 56.048 -0.015 0.000 1.162 137 H CB -0.560 29.187 29.762 -0.025 0.000 1.341 137 H HN 0.749 nan 8.280 nan 0.000 0.413 138 T N -1.283 113.307 114.554 0.060 0.000 2.280 138 T HA -0.219 4.113 4.350 -0.029 0.000 0.172 138 T C 2.250 177.001 174.700 0.085 0.000 1.809 138 T CA 2.477 64.615 62.100 0.063 0.000 1.280 138 T CB -0.658 68.229 68.868 0.030 0.000 0.877 138 T HN 0.717 nan 8.240 nan 0.000 0.369 139 G N 0.961 109.800 108.800 0.066 0.000 2.601 139 G HA2 -0.141 3.802 3.960 -0.029 0.000 0.214 139 G HA3 -0.141 3.802 3.960 -0.029 0.000 0.214 139 G C 0.779 175.711 174.900 0.053 0.000 1.132 139 G CA 0.163 45.295 45.100 0.054 0.000 0.761 139 G HN 0.698 nan 8.290 nan 0.000 0.550 140 R N 0.955 121.503 120.500 0.081 0.000 2.345 140 R HA 0.310 4.633 4.340 -0.029 0.000 0.331 140 R C 0.869 177.163 176.300 -0.010 0.000 1.067 140 R CA 0.003 56.139 56.100 0.060 0.000 0.962 140 R CB -0.099 30.261 30.300 0.100 0.000 0.987 140 R HN 0.109 nan 8.270 nan 0.000 0.451 141 G N 3.454 112.143 108.800 -0.184 0.000 2.572 141 G HA2 0.383 4.325 3.960 -0.029 0.000 0.261 141 G HA3 0.383 4.325 3.960 -0.029 0.000 0.261 141 G C -0.721 173.945 174.900 -0.390 0.000 1.197 141 G CA -0.527 44.204 45.100 -0.616 0.000 0.870 141 G HN 0.656 nan 8.290 nan 0.000 0.548 142 F N -1.556 118.050 119.950 -0.574 0.000 2.686 142 F HA 0.776 5.286 4.527 -0.029 0.000 0.311 142 F C -0.985 174.859 175.800 0.073 0.000 1.128 142 F CA -1.481 56.466 58.000 -0.087 0.000 0.946 142 F CB 1.794 40.783 39.000 -0.017 0.000 1.336 142 F HN 0.533 nan 8.300 nan 0.000 0.457 143 E N 1.781 121.950 120.200 -0.052 0.000 2.191 143 E HA 0.649 4.981 4.350 -0.029 0.000 0.274 143 E C -1.411 175.153 176.600 -0.060 0.000 0.948 143 E CA -0.579 55.831 56.400 0.017 0.000 0.802 143 E CB 1.528 31.367 29.700 0.232 0.000 1.137 143 E HN 0.755 nan 8.360 nan 0.000 0.397 144 K N 1.797 122.166 120.400 -0.051 0.000 2.615 144 K HA 0.489 4.791 4.320 -0.029 0.000 0.291 144 K C -1.605 175.121 176.600 0.210 0.000 1.017 144 K CA -1.015 55.291 56.287 0.031 0.000 0.882 144 K CB 1.374 33.722 32.500 -0.254 0.000 1.522 144 K HN 0.589 nan 8.250 nan 0.000 0.412 145 Y N -1.574 118.811 120.300 0.142 0.000 2.741 145 Y HA 0.721 5.254 4.550 -0.028 0.000 0.339 145 Y C -2.246 173.976 175.900 0.537 0.000 1.226 145 Y CA -0.982 57.279 58.100 0.268 0.000 1.072 145 Y CB 1.468 40.044 38.460 0.194 0.000 1.331 145 Y HN 0.918 nan 8.280 nan 0.000 0.453 146 W N 1.982 123.552 121.300 0.450 0.000 2.989 146 W HA 0.721 5.367 4.660 -0.023 0.000 0.344 146 W C -2.687 174.130 176.519 0.497 0.000 1.233 146 W CA -1.489 56.045 57.345 0.316 0.000 1.187 146 W CB 1.217 30.874 29.460 0.329 0.000 1.443 146 W HN 1.211 nan 8.180 nan 0.000 0.573 147 F N -0.808 119.506 119.950 0.606 0.000 2.890 147 F HA 0.615 5.129 4.527 -0.021 0.000 0.326 147 F C -1.860 174.180 175.800 0.399 0.000 1.143 147 F CA -1.588 56.532 58.000 0.200 0.000 0.906 147 F CB -0.161 38.919 39.000 0.133 0.000 1.303 147 F HN 0.528 nan 8.300 nan 0.000 0.447 148 c N 1.153 120.052 118.600 0.500 0.000 2.667 148 c HA 0.839 5.391 4.570 -0.029 0.000 0.323 148 c C -1.432 172.945 174.090 0.479 0.000 1.214 148 c CA -0.923 55.630 56.329 0.374 0.000 1.721 148 c CB 1.461 44.048 42.510 0.128 0.000 2.275 148 c HN 0.897 nan 8.230 nan 0.000 0.491 149 Y N 0.770 121.244 120.300 0.289 0.000 2.265 149 Y HA 0.514 5.046 4.550 -0.031 0.000 0.325 149 Y C 0.330 176.322 175.900 0.153 0.000 1.190 149 Y CA 1.170 59.425 58.100 0.259 0.000 1.224 149 Y CB 0.632 39.371 38.460 0.464 0.000 1.200 149 Y HN 1.310 nan 8.280 nan 0.000 0.421 150 G N 3.845 112.476 108.800 -0.282 0.000 2.520 150 G HA2 -0.269 3.673 3.960 -0.029 0.000 0.248 150 G HA3 -0.269 3.673 3.960 -0.029 0.000 0.248 150 G C 0.137 174.984 174.900 -0.088 0.000 1.161 150 G CA 0.091 45.078 45.100 -0.188 0.000 0.946 150 G HN 1.062 nan 8.290 nan 0.000 0.565 151 I N -0.273 120.268 120.570 -0.049 0.000 3.812 151 I HA 0.475 4.628 4.170 -0.029 0.000 0.320 151 I C 0.579 176.635 176.117 -0.101 0.000 1.276 151 I CA 0.055 61.312 61.300 -0.071 0.000 1.164 151 I CB -0.784 37.184 38.000 -0.053 0.000 1.009 151 I HN 0.243 nan 8.210 nan 0.000 0.431 152 K N 0.877 121.221 120.400 -0.092 0.000 2.259 152 K HA 0.574 4.877 4.320 -0.029 0.000 0.252 152 K C -1.142 175.216 176.600 -0.403 0.000 0.936 152 K CA -0.368 55.758 56.287 -0.269 0.000 0.810 152 K CB 2.853 35.191 32.500 -0.270 0.000 1.143 152 K HN 0.079 nan 8.250 nan 0.000 0.427 153 c N 1.475 119.758 118.600 -0.529 0.000 2.470 153 c HA 0.621 5.174 4.570 -0.029 0.000 0.341 153 c C -0.784 172.770 174.090 -0.895 0.000 1.190 153 c CA -0.873 55.153 56.329 -0.506 0.000 1.904 153 c CB 0.053 42.427 42.510 -0.227 0.000 2.354 153 c HN 0.704 nan 8.230 nan 0.000 0.509 154 Y N 0.012 120.207 120.300 -0.175 0.000 2.406 154 Y HA 0.513 5.046 4.550 -0.027 0.000 0.340 154 Y C -0.573 175.166 175.900 -0.269 0.000 0.975 154 Y CA -0.585 57.284 58.100 -0.384 0.000 1.056 154 Y CB 1.234 39.276 38.460 -0.695 0.000 1.210 154 Y HN 0.723 nan 8.280 nan 0.000 0.448 155 Y N 4.091 124.172 120.300 -0.364 0.000 2.338 155 Y HA 0.650 5.183 4.550 -0.029 0.000 0.333 155 Y C -1.960 173.763 175.900 -0.295 0.000 0.968 155 Y CA -1.507 56.509 58.100 -0.139 0.000 1.123 155 Y CB 0.795 39.214 38.460 -0.068 0.000 1.165 155 Y HN 0.483 nan 8.280 nan 0.000 0.452 156 F N 5.506 125.260 119.950 -0.328 0.000 2.427 156 F HA 0.488 5.000 4.527 -0.025 0.000 0.346 156 F C -0.459 175.220 175.800 -0.202 0.000 1.120 156 F CA -1.253 56.624 58.000 -0.204 0.000 1.033 156 F CB 1.469 40.346 39.000 -0.205 0.000 1.126 156 F HN 0.160 nan 8.300 nan 0.000 0.462 157 V N 5.460 125.457 119.914 0.137 0.000 2.284 157 V HA 0.107 4.210 4.120 -0.029 0.000 0.260 157 V C 0.892 177.205 176.094 0.364 0.000 1.084 157 V CA -0.155 62.328 62.300 0.304 0.000 0.894 157 V CB 0.552 32.477 31.823 0.170 0.000 1.119 157 V HN 0.796 nan 8.190 nan 0.000 0.484 158 M N 1.018 120.882 119.600 0.440 0.000 2.561 158 M HA 0.130 4.592 4.480 -0.029 0.000 0.238 158 M C 0.591 177.074 176.300 0.304 0.000 1.131 158 M CA 0.229 55.745 55.300 0.361 0.000 1.046 158 M CB -0.332 32.487 32.600 0.365 0.000 1.532 158 M HN 0.589 nan 8.290 nan 0.000 0.497 159 D N 2.336 122.943 120.400 0.345 0.000 2.344 159 D HA 0.106 4.728 4.640 -0.029 0.000 0.253 159 D C -0.117 176.259 176.300 0.127 0.000 1.255 159 D CA 0.044 54.174 54.000 0.217 0.000 0.894 159 D CB 0.425 41.339 40.800 0.190 0.000 1.067 159 D HN 0.079 nan 8.370 nan 0.000 0.492 160 R N 3.251 123.809 120.500 0.096 0.000 2.566 160 R HA 0.132 4.455 4.340 -0.029 0.000 0.273 160 R C 0.546 176.868 176.300 0.037 0.000 0.981 160 R CA 0.669 56.794 56.100 0.041 0.000 1.091 160 R CB 0.536 30.817 30.300 -0.031 0.000 0.924 160 R HN 0.439 nan 8.270 nan 0.000 0.411 161 K N 0.080 120.525 120.400 0.076 0.000 2.499 161 K HA 0.295 4.598 4.320 -0.029 0.000 0.284 161 K C -0.812 175.989 176.600 0.334 0.000 1.039 161 K CA -0.552 55.814 56.287 0.132 0.000 0.873 161 K CB 1.949 34.520 32.500 0.118 0.000 1.545 161 K HN 0.690 nan 8.250 nan 0.000 0.402 162 T N -3.223 111.566 114.554 0.392 0.000 2.841 162 T HA 0.294 4.627 4.350 -0.029 0.000 0.276 162 T C 0.479 175.343 174.700 0.273 0.000 1.003 162 T CA -0.600 61.904 62.100 0.673 0.000 0.995 162 T CB 0.827 69.880 68.868 0.308 0.000 1.260 162 T HN 0.799 nan 8.240 nan 0.000 0.581 163 W N 0.019 120.967 121.300 -0.585 0.000 2.519 163 W HA 0.125 4.767 4.660 -0.030 0.000 0.266 163 W C 2.540 178.791 176.519 -0.447 0.000 1.253 163 W CA 1.120 57.751 57.345 -1.190 0.000 1.274 163 W CB -0.048 28.701 29.460 -1.186 0.000 1.114 163 W HN 0.695 nan 8.180 nan 0.000 0.596 164 S N -0.972 114.741 115.700 0.021 0.000 2.486 164 S HA 0.091 4.543 4.470 -0.029 0.000 0.220 164 S C 1.939 176.486 174.600 -0.087 0.000 1.011 164 S CA 1.098 59.305 58.200 0.012 0.000 0.921 164 S CB -0.680 62.592 63.200 0.119 0.000 0.785 164 S HN 0.246 nan 8.310 nan 0.000 0.517 165 G N 0.923 109.705 108.800 -0.029 0.000 2.434 165 G HA2 -0.189 3.753 3.960 -0.029 0.000 0.214 165 G HA3 -0.189 3.753 3.960 -0.029 0.000 0.214 165 G C 1.654 176.514 174.900 -0.066 0.000 1.202 165 G CA 1.053 46.142 45.100 -0.018 0.000 0.788 165 G HN 0.589 nan 8.290 nan 0.000 0.539 166 c N 0.437 119.013 118.600 -0.039 0.000 2.353 166 c HA -0.149 4.404 4.570 -0.029 0.000 0.272 166 c C 2.811 176.767 174.090 -0.223 0.000 1.165 166 c CA 1.521 57.811 56.329 -0.066 0.000 1.786 166 c CB -0.626 41.902 42.510 0.030 0.000 2.071 166 c HN 0.544 nan 8.230 nan 0.000 0.451 167 K N -0.073 120.067 120.400 -0.434 0.000 2.063 167 K HA -0.188 4.114 4.320 -0.029 0.000 0.208 167 K C 2.145 178.611 176.600 -0.223 0.000 1.048 167 K CA 1.601 57.611 56.287 -0.462 0.000 0.928 167 K CB -0.257 31.828 32.500 -0.691 0.000 0.713 167 K HN 0.570 nan 8.250 nan 0.000 0.442 168 Q N -0.335 119.374 119.800 -0.153 0.000 2.137 168 Q HA -0.049 4.273 4.340 -0.029 0.000 0.198 168 Q C 2.089 178.050 176.000 -0.065 0.000 0.960 168 Q CA 1.311 57.062 55.803 -0.086 0.000 0.847 168 Q CB -0.382 28.323 28.738 -0.055 0.000 0.915 168 Q HN 0.334 nan 8.270 nan 0.000 0.448 169 T N 1.064 115.578 114.554 -0.066 0.000 2.721 169 T HA -0.187 4.145 4.350 -0.029 0.000 0.268 169 T C 2.031 176.722 174.700 -0.015 0.000 1.038 169 T CA 1.353 63.423 62.100 -0.049 0.000 1.145 169 T CB -0.305 68.524 68.868 -0.065 0.000 0.858 169 T HN 0.339 nan 8.240 nan 0.000 0.459 170 c N 1.015 119.597 118.600 -0.031 0.000 2.457 170 c HA 0.008 4.560 4.570 -0.029 0.000 0.278 170 c C 2.883 176.943 174.090 -0.050 0.000 1.309 170 c CA 0.261 56.576 56.329 -0.023 0.000 1.735 170 c CB -0.938 41.546 42.510 -0.043 0.000 1.992 170 c HN 0.619 nan 8.230 nan 0.000 0.493 171 Q N 0.657 120.423 119.800 -0.056 0.000 2.096 171 Q HA -0.059 4.263 4.340 -0.029 0.000 0.197 171 Q C 2.330 178.301 176.000 -0.049 0.000 0.964 171 Q CA 1.312 57.083 55.803 -0.054 0.000 0.838 171 Q CB -0.340 28.369 28.738 -0.049 0.000 0.906 171 Q HN 0.792 nan 8.270 nan 0.000 0.444 172 I N -0.519 120.027 120.570 -0.040 0.000 2.361 172 I HA -0.162 3.990 4.170 -0.029 0.000 0.251 172 I C 1.098 177.192 176.117 -0.039 0.000 1.133 172 I CA 1.461 62.741 61.300 -0.033 0.000 1.413 172 I CB -0.164 37.823 38.000 -0.022 0.000 1.073 172 I HN -0.048 nan 8.210 nan 0.000 0.424 173 S N 0.955 116.628 115.700 -0.045 0.000 2.650 173 S HA 0.114 4.567 4.470 -0.029 0.000 0.219 173 S C 0.764 175.283 174.600 -0.135 0.000 0.960 173 S CA 0.586 58.735 58.200 -0.084 0.000 0.925 173 S CB -0.208 62.929 63.200 -0.106 0.000 0.775 173 S HN 0.636 nan 8.310 nan 0.000 0.525 174 S N 0.502 116.138 115.700 -0.105 0.000 3.867 174 S HA -0.099 4.353 4.470 -0.029 0.000 0.334 174 S C -0.047 174.473 174.600 -0.133 0.000 1.069 174 S CA 0.427 58.559 58.200 -0.113 0.000 0.977 174 S CB -1.649 61.477 63.200 -0.124 0.000 0.889 174 S HN 0.505 nan 8.310 nan 0.000 0.484 175 L N -0.851 120.300 121.223 -0.119 0.000 2.532 175 L HA 0.909 5.232 4.340 -0.029 0.000 0.245 175 L C 0.134 176.953 176.870 -0.085 0.000 1.319 175 L CA -0.773 53.991 54.840 -0.126 0.000 1.365 175 L CB 1.644 43.615 42.059 -0.146 0.000 1.736 175 L HN 0.219 nan 8.230 nan 0.000 0.517 176 S N -0.586 115.071 115.700 -0.072 0.000 2.565 176 S HA 0.465 4.917 4.470 -0.029 0.000 0.274 176 S C -1.844 172.737 174.600 -0.031 0.000 1.144 176 S CA -0.617 57.555 58.200 -0.047 0.000 0.849 176 S CB 1.272 64.450 63.200 -0.036 0.000 1.103 176 S HN 0.484 nan 8.310 nan 0.000 0.455 177 L N 3.144 124.356 121.223 -0.018 0.000 2.375 177 L HA 0.501 4.823 4.340 -0.029 0.000 0.271 177 L C -0.094 176.831 176.870 0.093 0.000 1.107 177 L CA -0.973 53.867 54.840 0.001 0.000 0.806 177 L CB 0.917 42.926 42.059 -0.082 0.000 1.146 177 L HN 0.818 nan 8.230 nan 0.000 0.447 178 L N 5.466 126.755 121.223 0.109 0.000 2.810 178 L HA -0.114 4.208 4.340 -0.029 0.000 0.279 178 L C 0.040 177.047 176.870 0.228 0.000 1.144 178 L CA 0.368 55.289 54.840 0.137 0.000 0.998 178 L CB -0.375 41.774 42.059 0.151 0.000 1.342 178 L HN 0.384 nan 8.230 nan 0.000 0.473 179 K N 6.682 127.102 120.400 0.034 0.000 2.310 179 K HA 0.229 4.532 4.320 -0.029 0.000 0.290 179 K C -0.330 175.839 176.600 -0.718 0.000 1.077 179 K CA -0.084 55.939 56.287 -0.440 0.000 0.922 179 K CB 0.044 32.334 32.500 -0.350 0.000 1.057 179 K HN 0.550 nan 8.250 nan 0.000 0.479 180 I N 3.849 123.695 120.570 -1.206 0.000 2.379 180 I HA -0.046 4.107 4.170 -0.029 0.000 0.290 180 I C 0.460 176.258 176.117 -0.531 0.000 1.063 180 I CA -0.272 60.689 61.300 -0.566 0.000 1.351 180 I CB 0.704 38.542 38.000 -0.269 0.000 1.410 180 I HN 0.495 nan 8.210 nan 0.000 0.505 181 D N 4.992 125.229 120.400 -0.271 0.000 2.219 181 D HA -0.085 4.538 4.640 -0.029 0.000 0.205 181 D C 0.071 176.332 176.300 -0.066 0.000 0.970 181 D CA 1.239 55.139 54.000 -0.166 0.000 0.851 181 D CB -0.042 40.704 40.800 -0.090 0.000 0.943 181 D HN 0.750 nan 8.370 nan 0.000 0.488 182 N N -2.100 116.592 118.700 -0.013 0.000 3.355 182 N HA -0.040 4.682 4.740 -0.029 0.000 0.238 182 N C 0.114 175.654 175.510 0.050 0.000 1.466 182 N CA -0.711 52.358 53.050 0.031 0.000 0.882 182 N CB 0.927 39.444 38.487 0.051 0.000 1.406 182 N HN -0.186 nan 8.380 nan 0.000 0.500 183 E N -0.612 119.622 120.200 0.058 0.000 2.333 183 E HA -0.224 4.108 4.350 -0.029 0.000 0.198 183 E C -0.260 176.371 176.600 0.051 0.000 1.007 183 E CA 1.480 57.911 56.400 0.052 0.000 0.845 183 E CB -0.122 29.603 29.700 0.042 0.000 0.766 183 E HN 0.536 nan 8.360 nan 0.000 0.507 184 D N 0.799 121.257 120.400 0.098 0.000 2.214 184 D HA -0.141 4.482 4.640 -0.029 0.000 0.217 184 D C 1.793 178.246 176.300 0.255 0.000 0.973 184 D CA 0.851 54.953 54.000 0.169 0.000 0.880 184 D CB -0.450 40.494 40.800 0.241 0.000 1.031 184 D HN 0.325 nan 8.370 nan 0.000 0.468 185 E N 0.844 121.189 120.200 0.242 0.000 2.086 185 E HA -0.235 4.097 4.350 -0.029 0.000 0.200 185 E C 2.207 178.880 176.600 0.121 0.000 1.012 185 E CA 0.983 57.519 56.400 0.226 0.000 0.812 185 E CB -0.118 29.686 29.700 0.172 0.000 0.743 185 E HN 0.037 nan 8.360 nan 0.000 0.453 186 L N 1.372 122.639 121.223 0.072 0.000 1.971 186 L HA -0.215 4.108 4.340 -0.029 0.000 0.215 186 L C 2.163 179.023 176.870 -0.018 0.000 1.072 186 L CA 2.167 57.028 54.840 0.036 0.000 0.758 186 L CB -0.622 41.467 42.059 0.051 0.000 0.889 186 L HN -0.019 nan 8.230 nan 0.000 0.433 187 K N -0.655 119.707 120.400 -0.063 0.000 2.127 187 K HA -0.209 4.094 4.320 -0.029 0.000 0.208 187 K C 1.856 178.240 176.600 -0.361 0.000 1.047 187 K CA 2.187 58.343 56.287 -0.218 0.000 0.927 187 K CB -0.722 31.590 32.500 -0.313 0.000 0.716 187 K HN 0.383 nan 8.250 nan 0.000 0.450 188 F N -0.429 119.477 119.950 -0.073 0.000 2.128 188 F HA -0.112 4.394 4.527 -0.035 0.000 0.295 188 F C 1.844 177.502 175.800 -0.237 0.000 1.100 188 F CA 0.392 58.270 58.000 -0.204 0.000 1.260 188 F CB -0.301 38.470 39.000 -0.382 0.000 1.009 188 F HN -0.096 nan 8.300 nan 0.000 0.476 189 L N 0.754 121.934 121.223 -0.071 0.000 2.021 189 L HA -0.279 4.044 4.340 -0.029 0.000 0.215 189 L C 2.195 179.021 176.870 -0.073 0.000 1.074 189 L CA 1.812 56.584 54.840 -0.114 0.000 0.760 189 L CB -1.209 40.778 42.059 -0.121 0.000 0.889 189 L HN 0.127 nan 8.230 nan 0.000 0.433 190 K N -1.150 119.214 120.400 -0.060 0.000 2.097 190 K HA -0.114 4.189 4.320 -0.029 0.000 0.205 190 K C 1.976 178.562 176.600 -0.023 0.000 1.050 190 K CA 0.734 57.005 56.287 -0.027 0.000 0.938 190 K CB -0.206 32.279 32.500 -0.024 0.000 0.718 190 K HN 0.221 nan 8.250 nan 0.000 0.442 191 L N 1.334 122.517 121.223 -0.066 0.000 2.017 191 L HA -0.132 4.191 4.340 -0.029 0.000 0.208 191 L C 2.221 179.038 176.870 -0.088 0.000 1.073 191 L CA 1.552 56.360 54.840 -0.054 0.000 0.745 191 L CB -1.189 40.799 42.059 -0.119 0.000 0.894 191 L HN 0.276 nan 8.230 nan 0.000 0.432 192 L N -2.178 118.971 121.223 -0.123 0.000 2.612 192 L HA 0.210 4.532 4.340 -0.029 0.000 0.230 192 L C 0.642 177.474 176.870 -0.064 0.000 1.140 192 L CA 0.012 54.752 54.840 -0.167 0.000 0.896 192 L CB -0.637 41.272 42.059 -0.250 0.000 1.065 192 L HN -0.143 nan 8.230 nan 0.000 0.447 193 V N 1.805 121.714 119.914 -0.008 0.000 2.481 193 V HA 0.379 4.482 4.120 -0.029 0.000 0.286 193 V C -1.783 174.347 176.094 0.060 0.000 1.042 193 V CA -1.247 61.058 62.300 0.009 0.000 0.928 193 V CB 1.580 33.367 31.823 -0.059 0.000 0.986 193 V HN 0.125 nan 8.190 nan 0.000 0.462 194 P HA 0.154 nan 4.420 nan 0.000 0.275 194 P C -0.791 176.594 177.300 0.141 0.000 1.270 194 P CA -0.306 62.827 63.100 0.055 0.000 0.791 194 P CB 0.337 32.028 31.700 -0.015 0.000 1.089 195 S N 0.737 116.467 115.700 0.050 0.000 2.416 195 S HA 0.486 4.938 4.470 -0.029 0.000 0.287 195 S C -0.353 174.249 174.600 0.003 0.000 1.139 195 S CA -0.145 58.072 58.200 0.029 0.000 1.058 195 S CB -0.104 63.086 63.200 -0.017 0.000 0.967 195 S HN 0.474 nan 8.310 nan 0.000 0.495 196 D N 0.467 120.866 120.400 -0.001 0.000 3.024 196 D HA 0.357 4.979 4.640 -0.029 0.000 0.354 196 D C -1.320 174.781 176.300 -0.332 0.000 1.431 196 D CA -0.291 53.598 54.000 -0.185 0.000 0.842 196 D CB 1.385 41.993 40.800 -0.320 0.000 1.437 196 D HN 0.454 nan 8.370 nan 0.000 0.507 197 S N -0.861 114.442 115.700 -0.662 0.000 2.627 197 S HA 0.839 5.291 4.470 -0.029 0.000 0.283 197 S C -1.565 172.460 174.600 -0.958 0.000 1.127 197 S CA -0.474 57.296 58.200 -0.717 0.000 0.863 197 S CB 1.741 64.364 63.200 -0.962 0.000 1.121 197 S HN 0.366 nan 8.310 nan 0.000 0.479 198 Y N -1.268 118.847 120.300 -0.309 0.000 2.558 198 Y HA 0.356 4.887 4.550 -0.032 0.000 0.333 198 Y C -1.266 174.677 175.900 0.072 0.000 1.125 198 Y CA -1.099 56.955 58.100 -0.077 0.000 1.039 198 Y CB 0.843 39.371 38.460 0.114 0.000 1.331 198 Y HN 0.717 nan 8.280 nan 0.000 0.456 199 W N 5.583 127.054 121.300 0.284 0.000 2.266 199 W HA 0.592 5.236 4.660 -0.027 0.000 0.317 199 W C 0.057 176.717 176.519 0.236 0.000 1.310 199 W CA -0.384 57.123 57.345 0.269 0.000 1.207 199 W CB 0.830 30.412 29.460 0.202 0.000 1.199 199 W HN 0.315 nan 8.180 nan 0.000 0.544 200 I N -0.080 120.829 120.570 0.565 0.000 3.206 200 I HA 0.575 4.728 4.170 -0.029 0.000 0.313 200 I C 0.937 177.361 176.117 0.512 0.000 1.103 200 I CA -1.088 60.480 61.300 0.448 0.000 0.985 200 I CB 0.982 39.267 38.000 0.476 0.000 1.240 200 I HN 0.594 nan 8.210 nan 0.000 0.464 201 G N 2.044 111.137 108.800 0.488 0.000 3.079 201 G HA2 0.078 4.021 3.960 -0.029 0.000 0.205 201 G HA3 0.078 4.021 3.960 -0.029 0.000 0.205 201 G C 0.171 175.321 174.900 0.416 0.000 1.203 201 G CA 0.133 45.551 45.100 0.529 0.000 0.929 201 G HN 0.399 nan 8.290 nan 0.000 0.498 202 L N 2.066 123.354 121.223 0.108 0.000 2.255 202 L HA 0.618 4.940 4.340 -0.029 0.000 0.289 202 L C 0.183 177.038 176.870 -0.023 0.000 1.046 202 L CA -0.422 54.151 54.840 -0.445 0.000 0.816 202 L CB 1.049 42.440 42.059 -1.114 0.000 1.197 202 L HN 0.171 nan 8.230 nan 0.000 0.427 203 S N 3.319 119.001 115.700 -0.031 0.000 2.661 203 S HA 0.390 4.842 4.470 -0.029 0.000 0.268 203 S C -1.100 173.268 174.600 -0.387 0.000 1.162 203 S CA -0.830 57.279 58.200 -0.151 0.000 0.817 203 S CB 0.259 62.975 63.200 -0.805 0.000 1.141 203 S HN 0.378 nan 8.310 nan 0.000 0.477 204 Y N 1.767 121.519 120.300 -0.914 0.000 2.335 204 Y HA 0.539 5.071 4.550 -0.030 0.000 0.331 204 Y C 0.283 175.880 175.900 -0.504 0.000 1.094 204 Y CA 0.889 58.478 58.100 -0.852 0.000 1.253 204 Y CB 0.632 38.457 38.460 -1.058 0.000 1.203 204 Y HN 0.883 nan 8.280 nan 0.000 0.508 205 D N 2.256 122.520 120.400 -0.227 0.000 2.812 205 D HA 0.141 4.764 4.640 -0.029 0.000 0.318 205 D C -0.438 175.838 176.300 -0.041 0.000 1.234 205 D CA -0.360 53.619 54.000 -0.035 0.000 0.989 205 D CB 1.388 42.147 40.800 -0.069 0.000 1.442 205 D HN 0.565 nan 8.370 nan 0.000 0.537 206 N N 0.097 118.794 118.700 -0.006 0.000 2.368 206 N HA -0.074 4.648 4.740 -0.029 0.000 0.178 206 N C 1.437 176.953 175.510 0.010 0.000 1.021 206 N CA 0.716 53.789 53.050 0.039 0.000 0.875 206 N CB 0.239 38.734 38.487 0.014 0.000 1.020 206 N HN 0.292 nan 8.380 nan 0.000 0.433 207 K N 2.106 122.495 120.400 -0.018 0.000 2.025 207 K HA -0.031 4.271 4.320 -0.029 0.000 0.207 207 K C 1.696 178.268 176.600 -0.047 0.000 1.049 207 K CA 1.496 57.770 56.287 -0.021 0.000 0.933 207 K CB -0.068 32.420 32.500 -0.019 0.000 0.714 207 K HN -0.164 nan 8.250 nan 0.000 0.438 208 K N 0.684 121.032 120.400 -0.088 0.000 2.211 208 K HA 0.017 4.319 4.320 -0.029 0.000 0.203 208 K C -0.124 176.377 176.600 -0.165 0.000 1.050 208 K CA 1.087 57.308 56.287 -0.111 0.000 0.945 208 K CB 0.026 32.467 32.500 -0.097 0.000 0.732 208 K HN 0.282 nan 8.250 nan 0.000 0.451 209 K N 0.742 120.978 120.400 -0.274 0.000 3.161 209 K HA -0.182 4.120 4.320 -0.029 0.000 0.270 209 K C -0.776 175.536 176.600 -0.481 0.000 1.115 209 K CA 0.716 56.842 56.287 -0.269 0.000 0.789 209 K CB -1.294 31.204 32.500 -0.004 0.000 1.256 209 K HN 0.200 nan 8.250 nan 0.000 0.492 210 D N -1.579 118.322 120.400 -0.832 0.000 2.665 210 D HA 0.359 4.982 4.640 -0.029 0.000 0.287 210 D C -0.970 174.870 176.300 -0.768 0.000 1.266 210 D CA -0.663 53.009 54.000 -0.547 0.000 0.830 210 D CB 0.581 41.276 40.800 -0.175 0.000 1.356 210 D HN 0.011 nan 8.370 nan 0.000 0.437 211 W N 0.980 122.029 121.300 -0.419 0.000 2.150 211 W HA 0.583 5.227 4.660 -0.028 0.000 0.341 211 W C 0.509 176.849 176.519 -0.298 0.000 1.276 211 W CA -0.101 57.024 57.345 -0.367 0.000 1.238 211 W CB 0.457 29.730 29.460 -0.312 0.000 1.128 211 W HN 0.348 nan 8.180 nan 0.000 0.581 212 A N 1.722 124.496 122.820 -0.076 0.000 2.527 212 A HA 0.771 5.073 4.320 -0.029 0.000 0.293 212 A C -2.101 175.442 177.584 -0.069 0.000 1.117 212 A CA -0.983 51.032 52.037 -0.035 0.000 0.723 212 A CB 0.590 19.581 19.000 -0.016 0.000 1.313 212 A HN 0.639 nan 8.150 nan 0.000 0.411 213 W N 0.791 122.158 121.300 0.110 0.000 2.376 213 W HA 0.341 4.983 4.660 -0.030 0.000 0.322 213 W C 1.393 177.988 176.519 0.127 0.000 1.160 213 W CA -0.403 57.021 57.345 0.131 0.000 1.218 213 W CB 1.059 30.578 29.460 0.099 0.000 1.205 213 W HN 0.605 nan 8.180 nan 0.000 0.559 214 I N 3.314 124.107 120.570 0.372 0.000 2.974 214 I HA -0.315 3.838 4.170 -0.029 0.000 0.277 214 I C 0.386 176.615 176.117 0.187 0.000 1.259 214 I CA 1.870 63.334 61.300 0.275 0.000 1.434 214 I CB -0.924 37.225 38.000 0.248 0.000 1.118 214 I HN 0.559 nan 8.210 nan 0.000 0.495 215 N N 1.493 120.308 118.700 0.191 0.000 2.305 215 N HA 0.143 4.866 4.740 -0.029 0.000 0.248 215 N C 0.096 175.669 175.510 0.105 0.000 1.290 215 N CA -0.058 53.066 53.050 0.122 0.000 0.873 215 N CB -0.174 38.364 38.487 0.085 0.000 1.261 215 N HN 0.250 nan 8.380 nan 0.000 0.504 216 N N -0.069 118.703 118.700 0.120 0.000 2.686 216 N HA -0.178 4.544 4.740 -0.029 0.000 0.249 216 N C 0.258 175.841 175.510 0.121 0.000 1.082 216 N CA 0.605 53.722 53.050 0.112 0.000 0.725 216 N CB -0.642 37.884 38.487 0.065 0.000 1.009 216 N HN 0.368 nan 8.380 nan 0.000 0.545 217 G N 0.523 109.414 108.800 0.152 0.000 2.667 217 G HA2 0.379 4.322 3.960 -0.029 0.000 0.250 217 G HA3 0.379 4.322 3.960 -0.029 0.000 0.250 217 G C -2.216 172.762 174.900 0.130 0.000 1.212 217 G CA -0.480 44.689 45.100 0.114 0.000 0.874 217 G HN 0.063 nan 8.290 nan 0.000 0.561 218 P HA 0.478 nan 4.420 nan 0.000 0.299 218 P C -0.712 176.565 177.300 -0.040 0.000 1.323 218 P CA -0.646 62.486 63.100 0.053 0.000 0.896 218 P CB 2.107 33.830 31.700 0.039 0.000 1.081 219 S N 1.365 117.058 115.700 -0.012 0.000 2.671 219 S HA 0.579 5.031 4.470 -0.029 0.000 0.299 219 S C -0.496 174.117 174.600 0.021 0.000 1.116 219 S CA -0.769 57.374 58.200 -0.096 0.000 0.912 219 S CB 1.180 64.259 63.200 -0.202 0.000 1.130 219 S HN 0.265 nan 8.310 nan 0.000 0.501 220 K N 1.488 121.897 120.400 0.014 0.000 3.122 220 K HA 0.420 4.723 4.320 -0.029 0.000 0.193 220 K C -1.194 175.443 176.600 0.062 0.000 1.141 220 K CA -0.263 56.050 56.287 0.043 0.000 0.975 220 K CB 0.689 33.206 32.500 0.028 0.000 1.173 220 K HN 0.491 nan 8.250 nan 0.000 0.546 221 L N -0.958 120.326 121.223 0.101 0.000 2.381 221 L HA 0.591 4.914 4.340 -0.029 0.000 0.268 221 L C 0.651 177.597 176.870 0.127 0.000 0.997 221 L CA -0.031 54.880 54.840 0.118 0.000 0.818 221 L CB 1.646 43.789 42.059 0.140 0.000 1.310 221 L HN 0.189 nan 8.230 nan 0.000 0.416 222 A N 3.552 126.430 122.820 0.097 0.000 1.825 222 A HA 0.095 4.398 4.320 -0.029 0.000 0.214 222 A C 1.503 179.136 177.584 0.082 0.000 1.206 222 A CA 2.853 54.934 52.037 0.074 0.000 0.609 222 A CB -0.907 18.122 19.000 0.048 0.000 0.851 222 A HN 1.468 nan 8.150 nan 0.000 0.445 223 L N -2.736 118.540 121.223 0.089 0.000 3.478 223 L HA -0.437 3.886 4.340 -0.029 0.000 0.054 223 L C 0.439 177.318 176.870 0.015 0.000 4.404 223 L CA 2.360 57.254 54.840 0.091 0.000 0.544 223 L CB -2.385 39.741 42.059 0.111 0.000 3.531 223 L HN 1.216 nan 8.230 nan 0.000 0.754 224 N N -0.362 118.345 118.700 0.012 0.000 2.371 224 N HA -0.203 4.520 4.740 -0.029 0.000 0.286 224 N C 0.827 176.295 175.510 -0.070 0.000 1.438 224 N CA 0.774 53.808 53.050 -0.026 0.000 0.640 224 N CB -0.124 38.329 38.487 -0.057 0.000 0.914 224 N HN 1.044 nan 8.380 nan 0.000 0.495 225 T N 2.067 116.628 114.554 0.013 0.000 2.592 225 T HA -0.335 3.997 4.350 -0.029 0.000 0.267 225 T C 1.918 176.637 174.700 0.033 0.000 1.060 225 T CA 2.005 64.158 62.100 0.087 0.000 1.167 225 T CB -0.408 68.571 68.868 0.185 0.000 0.863 225 T HN 0.763 nan 8.240 nan 0.000 0.431 226 M N 0.922 120.524 119.600 0.003 0.000 2.773 226 M HA 0.006 4.468 4.480 -0.029 0.000 0.247 226 M C 1.685 177.895 176.300 -0.151 0.000 1.047 226 M CA 1.459 56.747 55.300 -0.020 0.000 1.065 226 M CB -0.559 32.040 32.600 -0.002 0.000 1.414 226 M HN 0.289 nan 8.290 nan 0.000 0.548 227 K N 0.244 120.404 120.400 -0.400 0.000 2.444 227 K HA 0.043 4.346 4.320 -0.029 0.000 0.193 227 K C -1.113 175.114 176.600 -0.622 0.000 1.024 227 K CA 0.195 56.105 56.287 -0.627 0.000 1.077 227 K CB 0.384 32.358 32.500 -0.876 0.000 0.833 227 K HN 0.438 nan 8.250 nan 0.000 0.517 228 Y N 0.135 120.439 120.300 0.006 0.000 2.329 228 Y HA 0.214 4.746 4.550 -0.030 0.000 0.328 228 Y C -0.645 175.325 175.900 0.117 0.000 0.992 228 Y CA -1.364 56.761 58.100 0.042 0.000 1.151 228 Y CB 0.808 39.263 38.460 -0.009 0.000 1.150 228 Y HN -0.075 nan 8.280 nan 0.000 0.450 229 N N 4.557 123.390 118.700 0.223 0.000 2.400 229 N HA 0.059 4.782 4.740 -0.029 0.000 0.267 229 N C 1.006 176.634 175.510 0.196 0.000 1.208 229 N CA -0.160 52.991 53.050 0.169 0.000 0.951 229 N CB 0.468 39.021 38.487 0.111 0.000 1.227 229 N HN 0.680 nan 8.380 nan 0.000 0.488 230 I N 3.022 123.711 120.570 0.197 0.000 2.181 230 I HA -0.319 3.833 4.170 -0.029 0.000 0.247 230 I C 1.694 177.840 176.117 0.048 0.000 1.081 230 I CA 1.544 62.914 61.300 0.117 0.000 1.340 230 I CB -0.657 37.333 38.000 -0.017 0.000 1.036 230 I HN 0.634 nan 8.210 nan 0.000 0.417 231 R N 0.648 121.171 120.500 0.038 0.000 2.416 231 R HA -0.155 4.168 4.340 -0.029 0.000 0.205 231 R C 1.024 177.346 176.300 0.037 0.000 1.150 231 R CA 0.483 56.592 56.100 0.015 0.000 1.139 231 R CB -0.242 30.064 30.300 0.011 0.000 0.861 231 R HN 0.399 nan 8.270 nan 0.000 0.480 232 D N -1.514 118.928 120.400 0.069 0.000 2.403 232 D HA 0.165 4.788 4.640 -0.029 0.000 0.280 232 D C 0.407 176.776 176.300 0.114 0.000 1.091 232 D CA 0.839 54.896 54.000 0.095 0.000 0.884 232 D CB 1.170 42.044 40.800 0.123 0.000 1.427 232 D HN 0.243 nan 8.370 nan 0.000 0.504 233 G N -1.592 107.280 108.800 0.119 0.000 2.466 233 G HA2 0.424 4.367 3.960 -0.029 0.000 0.291 233 G HA3 0.424 4.367 3.960 -0.029 0.000 0.291 233 G C -0.016 174.917 174.900 0.056 0.000 1.460 233 G CA -0.060 45.106 45.100 0.110 0.000 0.791 233 G HN -0.026 nan 8.290 nan 0.000 0.505 234 G N -1.310 107.457 108.800 -0.055 0.000 3.502 234 G HA2 0.430 4.373 3.960 -0.029 0.000 0.267 234 G HA3 0.430 4.373 3.960 -0.029 0.000 0.267 234 G C 0.009 174.742 174.900 -0.278 0.000 1.090 234 G CA 0.175 45.140 45.100 -0.224 0.000 0.795 234 G HN 0.723 nan 8.290 nan 0.000 0.535 235 c N 0.423 118.980 118.600 -0.070 0.000 2.712 235 c HA 0.653 5.205 4.570 -0.029 0.000 0.308 235 c C -0.249 173.938 174.090 0.162 0.000 1.201 235 c CA -0.962 55.217 56.329 -0.250 0.000 1.554 235 c CB 1.720 43.816 42.510 -0.690 0.000 2.117 235 c HN 0.220 nan 8.230 nan 0.000 0.480 236 M N 3.442 123.143 119.600 0.168 0.000 2.144 236 M HA 0.510 4.972 4.480 -0.029 0.000 0.356 236 M C -0.480 176.054 176.300 0.390 0.000 1.217 236 M CA 0.008 55.385 55.300 0.129 0.000 1.087 236 M CB 0.671 33.193 32.600 -0.130 0.000 1.609 236 M HN 0.515 nan 8.290 nan 0.000 0.467 237 L N 2.993 124.386 121.223 0.283 0.000 2.332 237 L HA 0.583 4.905 4.340 -0.029 0.000 0.269 237 L C -0.505 176.432 176.870 0.112 0.000 1.016 237 L CA -1.023 53.932 54.840 0.192 0.000 0.809 237 L CB 1.291 43.299 42.059 -0.085 0.000 1.280 237 L HN 0.464 nan 8.230 nan 0.000 0.447 238 L N 0.549 121.862 121.223 0.150 0.000 2.312 238 L HA 0.419 4.742 4.340 -0.029 0.000 0.281 238 L C 0.256 177.192 176.870 0.110 0.000 1.070 238 L CA 0.563 55.496 54.840 0.156 0.000 0.805 238 L CB 1.654 43.887 42.059 0.290 0.000 1.174 238 L HN 0.588 nan 8.230 nan 0.000 0.434 239 S N 0.988 116.734 115.700 0.077 0.000 2.786 239 S HA 0.366 4.819 4.470 -0.029 0.000 0.307 239 S C 0.921 175.579 174.600 0.097 0.000 1.121 239 S CA -0.651 57.594 58.200 0.076 0.000 0.975 239 S CB 1.134 64.340 63.200 0.011 0.000 1.220 239 S HN 0.623 nan 8.310 nan 0.000 0.550 240 K N 0.421 120.870 120.400 0.083 0.000 2.520 240 K HA -0.079 4.223 4.320 -0.029 0.000 0.197 240 K C 1.575 178.191 176.600 0.026 0.000 1.043 240 K CA 1.582 57.899 56.287 0.051 0.000 0.944 240 K CB -0.322 32.201 32.500 0.038 0.000 0.770 240 K HN 0.746 nan 8.250 nan 0.000 0.480 241 T N -1.992 112.578 114.554 0.026 0.000 3.026 241 T HA 0.073 4.405 4.350 -0.029 0.000 0.245 241 T C 0.477 175.189 174.700 0.021 0.000 1.004 241 T CA -0.258 61.851 62.100 0.015 0.000 1.069 241 T CB 0.388 69.260 68.868 0.008 0.000 1.005 241 T HN 0.274 nan 8.240 nan 0.000 0.472 242 R N -0.619 119.902 120.500 0.035 0.000 3.197 242 R HA 0.502 4.824 4.340 -0.029 0.000 0.271 242 R C -1.686 174.653 176.300 0.065 0.000 0.931 242 R CA -1.014 55.115 56.100 0.049 0.000 0.805 242 R CB 0.034 30.364 30.300 0.050 0.000 1.572 242 R HN 0.100 nan 8.270 nan 0.000 0.462 243 L N 0.448 121.723 121.223 0.087 0.000 2.350 243 L HA 0.584 4.906 4.340 -0.029 0.000 0.275 243 L C -0.559 176.374 176.870 0.105 0.000 1.099 243 L CA -0.332 54.557 54.840 0.083 0.000 0.808 243 L CB 0.961 43.070 42.059 0.083 0.000 1.149 243 L HN 0.574 nan 8.230 nan 0.000 0.442 244 D N 0.762 121.182 120.400 0.034 0.000 2.652 244 D HA 0.351 4.974 4.640 -0.029 0.000 0.285 244 D C -1.325 174.943 176.300 -0.053 0.000 1.173 244 D CA -0.452 53.582 54.000 0.056 0.000 0.981 244 D CB 1.887 42.728 40.800 0.069 0.000 1.440 244 D HN 0.604 nan 8.370 nan 0.000 0.485 245 N N 1.031 119.743 118.700 0.020 0.000 2.319 245 N HA 0.560 5.283 4.740 -0.029 0.000 0.305 245 N C -1.118 174.502 175.510 0.183 0.000 1.103 245 N CA -0.480 52.609 53.050 0.065 0.000 0.815 245 N CB 3.113 41.629 38.487 0.049 0.000 1.288 245 N HN 0.342 nan 8.380 nan 0.000 0.493 246 D N -0.312 120.257 120.400 0.281 0.000 2.838 246 D HA 0.313 4.936 4.640 -0.029 0.000 0.334 246 D C -1.463 175.050 176.300 0.354 0.000 1.315 246 D CA -0.428 53.772 54.000 0.333 0.000 0.917 246 D CB 1.645 42.706 40.800 0.436 0.000 1.435 246 D HN 0.432 nan 8.370 nan 0.000 0.517 247 N N 0.325 119.240 118.700 0.359 0.000 2.422 247 N HA 0.165 4.888 4.740 -0.029 0.000 0.266 247 N C 0.514 176.202 175.510 0.297 0.000 1.007 247 N CA -0.191 52.987 53.050 0.214 0.000 0.941 247 N CB 1.057 39.641 38.487 0.162 0.000 1.115 247 N HN 0.354 nan 8.380 nan 0.000 0.492 248 c N 1.014 119.645 118.600 0.052 0.000 2.396 248 c HA -0.125 4.428 4.570 -0.029 0.000 0.328 248 c C 1.436 175.548 174.090 0.037 0.000 1.557 248 c CA 0.801 57.043 56.329 -0.144 0.000 1.584 248 c CB -1.965 40.396 42.510 -0.248 0.000 1.428 248 c HN 0.798 nan 8.230 nan 0.000 0.629 249 D N -1.099 119.464 120.400 0.272 0.000 2.319 249 D HA -0.017 4.606 4.640 -0.029 0.000 0.406 249 D C 0.484 176.937 176.300 0.255 0.000 1.087 249 D CA -0.122 54.014 54.000 0.228 0.000 0.945 249 D CB -0.320 40.543 40.800 0.105 0.000 1.430 249 D HN 0.535 nan 8.370 nan 0.000 0.487 250 K N 0.344 120.923 120.400 0.298 0.000 2.233 250 K HA 0.502 4.805 4.320 -0.029 0.000 0.239 250 K C -0.280 176.302 176.600 -0.030 0.000 1.064 250 K CA -0.436 55.894 56.287 0.072 0.000 0.884 250 K CB 0.471 32.936 32.500 -0.058 0.000 1.166 250 K HN -0.109 nan 8.250 nan 0.000 0.512 251 S N 0.119 115.499 115.700 -0.534 0.000 2.498 251 S HA 0.579 5.031 4.470 -0.029 0.000 0.317 251 S C -1.533 172.489 174.600 -0.963 0.000 1.090 251 S CA -0.694 57.247 58.200 -0.431 0.000 1.089 251 S CB -0.039 63.029 63.200 -0.221 0.000 0.997 251 S HN 0.454 nan 8.310 nan 0.000 0.470 252 F N 1.633 121.364 119.950 -0.364 0.000 2.613 252 F HA 0.519 5.029 4.527 -0.029 0.000 0.310 252 F C 0.230 175.879 175.800 -0.253 0.000 1.085 252 F CA -1.202 56.504 58.000 -0.489 0.000 0.945 252 F CB 1.051 39.429 39.000 -1.036 0.000 1.298 252 F HN 0.332 nan 8.300 nan 0.000 0.455 253 I N 2.284 122.901 120.570 0.078 0.000 2.919 253 I HA -0.124 4.028 4.170 -0.029 0.000 0.303 253 I C -0.359 175.931 176.117 0.289 0.000 1.221 253 I CA 0.457 61.870 61.300 0.189 0.000 1.444 253 I CB 0.111 38.201 38.000 0.151 0.000 1.331 253 I HN 0.496 nan 8.210 nan 0.000 0.572 254 c N 6.878 125.670 118.600 0.320 0.000 2.365 254 c HA 0.616 5.169 4.570 -0.029 0.000 0.349 254 c C 0.119 174.337 174.090 0.213 0.000 1.191 254 c CA -0.978 55.541 56.329 0.317 0.000 2.114 254 c CB 0.426 43.066 42.510 0.216 0.000 2.367 254 c HN 0.469 nan 8.230 nan 0.000 0.530 255 I N 1.490 122.119 120.570 0.099 0.000 2.362 255 I HA 0.337 4.490 4.170 -0.029 0.000 0.289 255 I C 0.017 176.093 176.117 -0.068 0.000 0.994 255 I CA 0.038 61.233 61.300 -0.177 0.000 1.158 255 I CB 0.647 38.455 38.000 -0.320 0.000 1.315 255 I HN 0.671 nan 8.210 nan 0.000 0.451 256 c N 3.904 122.469 118.600 -0.059 0.000 2.396 256 c HA 0.866 5.418 4.570 -0.029 0.000 0.359 256 c C 0.887 174.922 174.090 -0.091 0.000 1.307 256 c CA -0.293 56.028 56.329 -0.013 0.000 2.392 256 c CB 1.024 43.593 42.510 0.099 0.000 2.245 256 c HN 0.977 nan 8.230 nan 0.000 0.615 257 G N 0.792 109.521 108.800 -0.118 0.000 2.684 257 G HA2 0.571 4.514 3.960 -0.029 0.000 0.289 257 G HA3 0.571 4.514 3.960 -0.029 0.000 0.289 257 G C -1.642 173.131 174.900 -0.211 0.000 1.416 257 G CA -0.395 44.596 45.100 -0.182 0.000 1.235 257 G HN 0.800 nan 8.290 nan 0.000 0.576 258 K N 1.349 121.573 120.400 -0.294 0.000 2.443 258 K HA 0.639 4.941 4.320 -0.029 0.000 0.252 258 K C -0.290 176.166 176.600 -0.240 0.000 0.933 258 K CA -0.898 55.243 56.287 -0.244 0.000 0.792 258 K CB 1.386 33.729 32.500 -0.261 0.000 1.185 258 K HN 0.469 nan 8.250 nan 0.000 0.425 259 R N 4.880 125.275 120.500 -0.174 0.000 2.230 259 R HA 0.335 4.658 4.340 -0.029 0.000 0.337 259 R C -0.164 176.056 176.300 -0.134 0.000 1.063 259 R CA -0.736 55.277 56.100 -0.146 0.000 0.935 259 R CB 0.216 30.452 30.300 -0.106 0.000 1.121 259 R HN 0.464 nan 8.270 nan 0.000 0.486 260 L N 2.896 124.030 121.223 -0.147 0.000 2.605 260 L HA -0.175 4.148 4.340 -0.029 0.000 0.296 260 L C 0.916 177.729 176.870 -0.094 0.000 1.255 260 L CA 0.844 55.604 54.840 -0.134 0.000 0.879 260 L CB 0.181 42.153 42.059 -0.146 0.000 1.124 260 L HN 0.807 nan 8.230 nan 0.000 0.507 261 D N -0.371 119.983 120.400 -0.077 0.000 2.498 261 D HA 0.134 4.756 4.640 -0.029 0.000 0.223 261 D C 0.171 176.458 176.300 -0.021 0.000 1.125 261 D CA -0.053 53.918 54.000 -0.048 0.000 0.835 261 D CB 0.633 41.407 40.800 -0.043 0.000 1.086 261 D HN 0.420 nan 8.370 nan 0.000 0.510 262 K N -0.758 119.633 120.400 -0.015 0.000 2.263 262 K HA 0.400 4.703 4.320 -0.029 0.000 0.249 262 K C -1.490 175.142 176.600 0.052 0.000 1.076 262 K CA -1.165 55.143 56.287 0.035 0.000 0.884 262 K CB 1.609 34.129 32.500 0.035 0.000 1.394 262 K HN -0.010 nan 8.250 nan 0.000 0.476 263 F N 3.986 123.924 119.950 -0.019 0.000 2.391 263 F HA 0.299 4.808 4.527 -0.029 0.000 0.359 263 F C -1.934 173.869 175.800 0.005 0.000 1.122 263 F CA -2.131 55.863 58.000 -0.010 0.000 1.120 263 F CB 0.724 39.725 39.000 0.002 0.000 1.142 263 F HN 0.215 nan 8.300 nan 0.000 0.483 264 P HA -0.028 nan 4.420 nan 0.000 0.258 264 P C -0.306 177.092 177.300 0.164 0.000 1.172 264 P CA 0.920 63.958 63.100 -0.103 0.000 0.762 264 P CB 0.060 31.602 31.700 -0.263 0.000 0.764 265 H N 0.000 119.110 119.070 0.066 0.000 2.539 265 H HA 0.000 4.539 4.556 -0.028 0.000 0.296 265 H CA 0.000 56.110 56.048 0.103 0.000 1.023 265 H CB 0.000 29.801 29.762 0.065 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496