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 3idb_1_B DATA FIRST_RESID 108 DATA SEQUENCE TRRASVCAEA YNPDEEXXXX XXXIIHPKTD DQRNRLQEAC KDILLFKNLD DATA SEQUENCE PEQMSQVLDA MFEKLVKEGE HVIDQGDDGD NFYVIDRGTF DIYVKCDGVG DATA SEQUENCE RCVGNYDNRG SFGELALMYN TPRAATITAT SPGALWGLDR VTFRRIIVKN DATA SEQUENCE NAKKRKMY 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 108 T HA 0.000 nan 4.350 nan 0.000 0.228 108 T C 0.000 174.703 174.700 0.005 0.000 1.109 108 T CA 0.000 62.104 62.100 0.006 0.000 1.349 108 T CB 0.000 68.873 68.868 0.008 0.000 0.612 109 R N 1.269 121.771 120.500 0.003 0.000 2.583 109 R HA 0.234 4.574 4.340 -0.001 0.000 0.274 109 R C 0.130 176.430 176.300 0.001 0.000 0.998 109 R CA 0.260 56.361 56.100 0.001 0.000 1.081 109 R CB 0.346 30.646 30.300 0.000 0.000 0.940 109 R HN 0.341 nan 8.270 nan 0.000 0.413 110 R N 1.545 122.044 120.500 -0.002 0.000 2.294 110 R HA 0.328 4.668 4.340 -0.001 0.000 0.319 110 R C -0.309 175.983 176.300 -0.013 0.000 0.984 110 R CA -0.412 55.685 56.100 -0.004 0.000 0.861 110 R CB 1.784 32.082 30.300 -0.003 0.000 1.104 110 R HN 0.612 nan 8.270 nan 0.000 0.451 111 A N 2.036 124.845 122.820 -0.017 0.000 2.304 111 A HA 0.371 4.691 4.320 -0.001 0.000 0.271 111 A C 0.228 177.780 177.584 -0.052 0.000 1.091 111 A CA -0.571 51.448 52.037 -0.029 0.000 0.812 111 A CB 0.610 19.594 19.000 -0.026 0.000 1.056 111 A HN 0.799 nan 8.150 nan 0.000 0.489 112 S N -0.213 115.450 115.700 -0.062 0.000 2.614 112 S HA 0.567 5.037 4.470 -0.001 0.000 0.265 112 S C 0.103 174.610 174.600 -0.155 0.000 1.303 112 S CA 0.067 58.213 58.200 -0.090 0.000 1.000 112 S CB 0.817 63.977 63.200 -0.067 0.000 0.935 112 S HN 1.891 nan 8.310 nan 0.000 0.551 113 V N -2.179 117.594 119.914 -0.235 0.000 2.914 113 V HA 0.881 5.001 4.120 -0.001 0.000 0.314 113 V C -0.458 175.456 176.094 -0.300 0.000 1.084 113 V CA -0.882 61.151 62.300 -0.445 0.000 0.963 113 V CB 0.797 32.055 31.823 -0.942 0.000 1.025 113 V HN 1.271 nan 8.190 nan 0.000 0.432 114 C N 3.206 122.357 119.300 -0.249 0.000 2.871 114 C HA 0.870 5.329 4.460 -0.001 0.000 0.378 114 C C 0.322 175.326 174.990 0.022 0.000 1.052 114 C CA 0.488 59.460 59.018 -0.077 0.000 1.250 114 C CB 0.521 28.235 27.740 -0.045 0.000 1.689 114 C HN 1.695 nan 8.230 nan 0.000 0.506 115 A N 3.923 126.795 122.820 0.087 0.000 2.326 115 A HA 0.839 5.159 4.320 -0.001 0.000 0.303 115 A C -0.476 177.164 177.584 0.094 0.000 1.164 115 A CA -0.364 51.755 52.037 0.135 0.000 0.929 115 A CB 0.352 19.458 19.000 0.176 0.000 1.363 115 A HN 0.867 nan 8.150 nan 0.000 0.498 116 E N 0.209 120.467 120.200 0.096 0.000 2.360 116 E HA 0.461 4.811 4.350 -0.001 0.000 0.269 116 E C 0.186 176.843 176.600 0.096 0.000 1.022 116 E CA 0.404 56.854 56.400 0.083 0.000 0.887 116 E CB 0.876 30.621 29.700 0.075 0.000 0.990 116 E HN 0.763 nan 8.360 nan 0.000 0.426 117 A N 3.007 125.882 122.820 0.092 0.000 2.351 117 A HA 0.436 4.756 4.320 -0.001 0.000 0.257 117 A C -1.107 176.587 177.584 0.183 0.000 1.087 117 A CA -0.124 51.975 52.037 0.103 0.000 0.798 117 A CB 0.244 19.282 19.000 0.063 0.000 1.033 117 A HN 0.620 nan 8.150 nan 0.000 0.488 118 Y N 0.177 120.479 120.300 0.003 0.000 2.265 118 Y HA 0.410 4.960 4.550 -0.000 0.000 0.325 118 Y C -0.254 175.639 175.900 -0.011 0.000 1.190 118 Y CA -0.215 57.883 58.100 -0.004 0.000 1.224 118 Y CB 0.307 38.763 38.460 -0.008 0.000 1.200 118 Y HN 0.853 nan 8.280 nan 0.000 0.421 119 N N 7.005 125.475 118.700 -0.384 0.000 2.558 119 N HA 0.312 5.051 4.740 -0.001 0.000 0.233 119 N C -1.993 173.169 175.510 -0.580 0.000 1.038 119 N CA -1.244 51.582 53.050 -0.372 0.000 0.934 119 N CB 0.514 38.892 38.487 -0.182 0.000 1.175 119 N HN 0.474 nan 8.380 nan 0.000 0.512 120 P HA -0.147 nan 4.420 nan 0.000 0.217 120 P C 0.039 177.187 177.300 -0.254 0.000 1.150 120 P CA 0.951 63.724 63.100 -0.545 0.000 0.832 120 P CB 0.350 31.844 31.700 -0.343 0.000 0.787 121 D N 0.289 120.571 120.400 -0.196 0.000 2.263 121 D HA -0.095 4.545 4.640 -0.001 0.000 0.208 121 D C 1.260 177.498 176.300 -0.103 0.000 0.971 121 D CA 1.384 55.313 54.000 -0.119 0.000 0.867 121 D CB -0.174 40.569 40.800 -0.095 0.000 0.929 121 D HN 0.407 nan 8.370 nan 0.000 0.492 122 E N 0.292 120.415 120.200 -0.129 0.000 3.012 122 E HA 0.528 4.878 4.350 -0.001 0.000 0.228 122 E C 0.229 176.777 176.600 -0.087 0.000 1.184 122 E CA 0.209 56.554 56.400 -0.092 0.000 1.407 122 E CB -0.390 29.261 29.700 -0.081 0.000 1.438 122 E HN 0.444 nan 8.360 nan 0.000 0.435 132 I N 2.450 122.904 120.570 -0.193 0.000 2.382 132 I HA 0.530 4.699 4.170 -0.001 0.000 0.286 132 I C -0.576 175.418 176.117 -0.205 0.000 1.002 132 I CA -0.900 60.319 61.300 -0.135 0.000 1.135 132 I CB 1.352 39.318 38.000 -0.056 0.000 1.288 132 I HN 0.304 nan 8.210 nan 0.000 0.448 133 H N 7.198 126.326 119.070 0.096 0.000 2.685 133 H HA 0.258 4.814 4.556 -0.001 0.000 0.286 133 H C -2.196 173.196 175.328 0.107 0.000 1.102 133 H CA -1.885 54.244 56.048 0.135 0.000 1.254 133 H CB 0.881 30.777 29.762 0.223 0.000 1.397 133 H HN 0.301 nan 8.280 nan 0.000 0.473 134 P HA -0.039 nan 4.420 nan 0.000 0.261 134 P C -0.408 176.982 177.300 0.150 0.000 1.173 134 P CA 0.499 63.675 63.100 0.126 0.000 0.760 134 P CB 1.109 32.873 31.700 0.108 0.000 0.783 135 K N 0.975 121.424 120.400 0.082 0.000 2.502 135 K HA 0.402 4.721 4.320 -0.001 0.000 0.257 135 K C 0.228 176.851 176.600 0.037 0.000 0.938 135 K CA -0.795 55.530 56.287 0.063 0.000 0.819 135 K CB 1.885 34.328 32.500 -0.095 0.000 1.333 135 K HN 0.430 nan 8.250 nan 0.000 0.434 136 T N -1.768 112.819 114.554 0.055 0.000 2.828 136 T HA 0.080 4.429 4.350 -0.001 0.000 0.290 136 T C 0.637 175.341 174.700 0.007 0.000 1.019 136 T CA -0.361 61.761 62.100 0.038 0.000 1.031 136 T CB 0.561 69.461 68.868 0.054 0.000 1.001 136 T HN 0.416 nan 8.240 nan 0.000 0.531 137 D N 0.348 120.751 120.400 0.004 0.000 2.149 137 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 137 D C 1.642 177.935 176.300 -0.012 0.000 0.990 137 D CA 1.305 55.299 54.000 -0.009 0.000 0.839 137 D CB -0.359 40.439 40.800 -0.003 0.000 0.948 137 D HN 0.780 nan 8.370 nan 0.000 0.460 138 D N 0.495 120.897 120.400 0.004 0.000 2.097 138 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 138 D C 1.906 178.209 176.300 0.005 0.000 0.989 138 D CA 1.111 55.117 54.000 0.009 0.000 0.827 138 D CB -0.035 40.781 40.800 0.027 0.000 0.966 138 D HN 0.210 nan 8.370 nan 0.000 0.456 139 Q N -0.247 119.564 119.800 0.018 0.000 2.084 139 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 139 Q C 2.399 178.309 176.000 -0.149 0.000 0.978 139 Q CA 1.282 57.092 55.803 0.011 0.000 0.844 139 Q CB -0.113 28.681 28.738 0.093 0.000 0.898 139 Q HN 0.251 nan 8.270 nan 0.000 0.426 140 R N 0.936 121.343 120.500 -0.154 0.000 2.081 140 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 140 R C 1.660 177.878 176.300 -0.136 0.000 1.131 140 R CA 1.795 57.782 56.100 -0.189 0.000 0.960 140 R CB -0.111 30.115 30.300 -0.123 0.000 0.856 140 R HN 0.326 nan 8.270 nan 0.000 0.436 141 N N -0.292 118.360 118.700 -0.081 0.000 2.084 141 N HA -0.155 4.585 4.740 -0.001 0.000 0.190 141 N C 1.890 177.363 175.510 -0.062 0.000 1.030 141 N CA 1.215 54.230 53.050 -0.057 0.000 0.849 141 N CB -0.038 38.429 38.487 -0.033 0.000 1.012 141 N HN 0.235 nan 8.380 nan 0.000 0.423 142 R N 0.541 121.008 120.500 -0.056 0.000 2.081 142 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 142 R C 2.198 178.449 176.300 -0.082 0.000 1.131 142 R CA 0.820 56.895 56.100 -0.043 0.000 0.960 142 R CB -0.551 29.751 30.300 0.004 0.000 0.856 142 R HN 0.215 nan 8.270 nan 0.000 0.436 143 L N 1.512 122.641 121.223 -0.157 0.000 2.046 143 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 143 L C 2.414 179.174 176.870 -0.183 0.000 1.077 143 L CA 1.805 56.502 54.840 -0.240 0.000 0.747 143 L CB -0.686 41.074 42.059 -0.499 0.000 0.896 143 L HN 0.154 nan 8.230 nan 0.000 0.432 144 Q N -0.828 118.889 119.800 -0.138 0.000 2.124 144 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 144 Q C 2.086 178.038 176.000 -0.080 0.000 0.977 144 Q CA 1.828 57.580 55.803 -0.084 0.000 0.850 144 Q CB -0.107 28.602 28.738 -0.048 0.000 0.901 144 Q HN 0.575 nan 8.270 nan 0.000 0.429 145 E N -0.075 120.080 120.200 -0.074 0.000 2.268 145 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 145 E C 1.329 177.882 176.600 -0.079 0.000 0.995 145 E CA 1.262 57.626 56.400 -0.061 0.000 0.836 145 E CB -0.147 29.525 29.700 -0.045 0.000 0.763 145 E HN 0.445 nan 8.360 nan 0.000 0.491 146 A N -0.959 121.797 122.820 -0.108 0.000 2.132 146 A HA 0.015 4.334 4.320 -0.001 0.000 0.213 146 A C 1.939 179.419 177.584 -0.173 0.000 1.154 146 A CA 0.782 52.743 52.037 -0.126 0.000 0.753 146 A CB -0.196 18.726 19.000 -0.130 0.000 0.826 146 A HN 0.425 nan 8.150 nan 0.000 0.469 147 C N -1.212 117.947 119.300 -0.235 0.000 3.038 147 C HA 0.365 4.824 4.460 -0.001 0.000 0.279 147 C C 2.773 177.628 174.990 -0.226 0.000 1.276 147 C CA 0.267 59.039 59.018 -0.410 0.000 1.697 147 C CB -0.487 26.732 27.740 -0.869 0.000 2.032 147 C HN 0.694 nan 8.230 nan 0.000 0.636 148 K N 0.973 121.307 120.400 -0.109 0.000 2.152 148 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 148 K C 1.418 178.003 176.600 -0.026 0.000 1.048 148 K CA 2.318 58.583 56.287 -0.037 0.000 0.933 148 K CB -1.410 31.073 32.500 -0.030 0.000 0.721 148 K HN 0.717 nan 8.250 nan 0.000 0.447 149 D N 0.115 120.484 120.400 -0.051 0.000 2.339 149 D HA 0.282 4.922 4.640 -0.001 0.000 0.217 149 D C 0.529 176.805 176.300 -0.041 0.000 1.050 149 D CA -0.035 53.944 54.000 -0.034 0.000 0.856 149 D CB -0.041 40.740 40.800 -0.031 0.000 0.922 149 D HN 0.357 nan 8.370 nan 0.000 0.518 150 I N 1.748 122.271 120.570 -0.079 0.000 2.452 150 I HA 0.122 4.292 4.170 -0.001 0.000 0.287 150 I C 1.782 177.903 176.117 0.007 0.000 1.079 150 I CA -0.467 60.775 61.300 -0.097 0.000 1.387 150 I CB 0.950 38.772 38.000 -0.297 0.000 1.404 150 I HN 0.132 nan 8.210 nan 0.000 0.522 151 L N 8.024 129.237 121.223 -0.018 0.000 1.991 151 L HA -0.241 4.099 4.340 -0.001 0.000 0.221 151 L C 2.039 178.927 176.870 0.030 0.000 1.079 151 L CA 2.188 57.029 54.840 0.003 0.000 0.778 151 L CB -0.422 41.625 42.059 -0.019 0.000 0.893 151 L HN 0.639 nan 8.230 nan 0.000 0.437 152 L N -1.932 119.298 121.223 0.013 0.000 2.275 152 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 152 L C 2.203 179.076 176.870 0.005 0.000 1.119 152 L CA 0.804 55.648 54.840 0.006 0.000 0.790 152 L CB -0.440 41.556 42.059 -0.105 0.000 0.919 152 L HN 0.251 nan 8.230 nan 0.000 0.443 153 F N 0.358 120.255 119.950 -0.088 0.000 2.262 153 F HA -0.055 4.472 4.527 -0.000 0.000 0.292 153 F C 2.832 178.621 175.800 -0.018 0.000 1.081 153 F CA 1.285 59.262 58.000 -0.040 0.000 1.355 153 F CB -0.898 38.050 39.000 -0.087 0.000 1.069 153 F HN -0.104 nan 8.300 nan 0.000 0.506 154 K N 0.196 120.692 120.400 0.160 0.000 2.152 154 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 154 K C 1.430 178.059 176.600 0.049 0.000 1.048 154 K CA 1.922 58.258 56.287 0.081 0.000 0.933 154 K CB -1.220 31.310 32.500 0.050 0.000 0.721 154 K HN 0.372 nan 8.250 nan 0.000 0.447 155 N N 0.090 118.814 118.700 0.039 0.000 2.322 155 N HA 0.151 4.891 4.740 -0.001 0.000 0.194 155 N C -0.339 175.171 175.510 -0.001 0.000 1.126 155 N CA 0.001 53.061 53.050 0.016 0.000 0.845 155 N CB 0.124 38.619 38.487 0.013 0.000 0.976 155 N HN 0.391 nan 8.380 nan 0.000 0.475 156 L N 0.774 121.996 121.223 -0.001 0.000 2.399 156 L HA 0.228 4.567 4.340 -0.001 0.000 0.266 156 L C 0.499 177.359 176.870 -0.017 0.000 1.114 156 L CA -0.579 54.244 54.840 -0.028 0.000 0.804 156 L CB 0.786 42.815 42.059 -0.049 0.000 1.146 156 L HN -0.124 nan 8.230 nan 0.000 0.451 157 D N 2.799 123.181 120.400 -0.031 0.000 2.344 157 D HA 0.095 4.734 4.640 -0.001 0.000 0.244 157 D C -1.404 174.887 176.300 -0.016 0.000 1.134 157 D CA -1.251 52.736 54.000 -0.022 0.000 0.930 157 D CB 1.115 41.898 40.800 -0.029 0.000 1.175 157 D HN 0.319 nan 8.370 nan 0.000 0.437 158 P HA -0.214 nan 4.420 nan 0.000 0.216 158 P C 1.087 178.381 177.300 -0.010 0.000 1.153 158 P CA 1.549 64.645 63.100 -0.005 0.000 0.858 158 P CB 0.253 31.950 31.700 -0.005 0.000 0.789 159 E N 0.994 121.184 120.200 -0.017 0.000 2.150 159 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 159 E C 1.951 178.534 176.600 -0.028 0.000 0.985 159 E CA 1.139 57.527 56.400 -0.020 0.000 0.814 159 E CB -1.024 28.663 29.700 -0.022 0.000 0.752 159 E HN 0.395 nan 8.360 nan 0.000 0.466 160 Q N -0.043 119.733 119.800 -0.040 0.000 2.079 160 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 160 Q C 2.261 178.233 176.000 -0.045 0.000 0.974 160 Q CA 1.696 57.461 55.803 -0.063 0.000 0.840 160 Q CB -0.316 28.366 28.738 -0.093 0.000 0.898 160 Q HN 0.219 nan 8.270 nan 0.000 0.430 161 M N 0.826 120.413 119.600 -0.021 0.000 2.073 161 M HA -0.206 4.274 4.480 -0.001 0.000 0.258 161 M C 2.207 178.521 176.300 0.023 0.000 1.070 161 M CA 1.949 57.259 55.300 0.017 0.000 1.103 161 M CB -0.635 31.989 32.600 0.040 0.000 1.321 161 M HN 0.095 nan 8.290 nan 0.000 0.405 162 S N -0.611 115.092 115.700 0.005 0.000 2.370 162 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 162 S C 1.905 176.505 174.600 0.000 0.000 1.033 162 S CA 1.891 60.091 58.200 -0.000 0.000 1.011 162 S CB -0.335 62.861 63.200 -0.007 0.000 0.852 162 S HN 0.748 nan 8.310 nan 0.000 0.457 163 Q N -0.158 119.638 119.800 -0.007 0.000 2.119 163 Q HA -0.042 4.297 4.340 -0.001 0.000 0.201 163 Q C 2.325 178.334 176.000 0.016 0.000 0.972 163 Q CA 1.543 57.343 55.803 -0.006 0.000 0.847 163 Q CB -0.236 28.486 28.738 -0.025 0.000 0.903 163 Q HN 0.470 nan 8.270 nan 0.000 0.433 164 V N 1.279 121.206 119.914 0.022 0.000 2.307 164 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 164 V C 2.204 178.359 176.094 0.102 0.000 1.045 164 V CA 1.482 63.827 62.300 0.075 0.000 1.024 164 V CB -0.492 31.362 31.823 0.051 0.000 0.651 164 V HN 0.346 nan 8.190 nan 0.000 0.449 165 L N -0.305 120.963 121.223 0.075 0.000 2.127 165 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 165 L C 2.324 179.187 176.870 -0.011 0.000 1.089 165 L CA 1.483 56.335 54.840 0.020 0.000 0.757 165 L CB -0.698 41.349 42.059 -0.021 0.000 0.899 165 L HN 0.370 nan 8.230 nan 0.000 0.434 166 D N 0.111 120.522 120.400 0.018 0.000 2.178 166 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 166 D C 2.146 178.513 176.300 0.112 0.000 0.974 166 D CA 1.375 55.395 54.000 0.035 0.000 0.841 166 D CB 0.244 41.053 40.800 0.016 0.000 0.953 166 D HN 0.318 nan 8.370 nan 0.000 0.478 167 A N 0.392 123.292 122.820 0.133 0.000 2.067 167 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 167 A C 1.302 179.100 177.584 0.356 0.000 1.156 167 A CA 0.169 52.347 52.037 0.236 0.000 0.683 167 A CB -0.272 18.832 19.000 0.172 0.000 0.808 167 A HN 0.142 nan 8.150 nan 0.000 0.455 168 M N 1.457 121.169 119.600 0.187 0.000 2.268 168 M HA 0.303 4.782 4.480 -0.001 0.000 0.349 168 M C -0.468 175.918 176.300 0.142 0.000 1.485 168 M CA -0.104 55.224 55.300 0.048 0.000 1.094 168 M CB 0.034 32.612 32.600 -0.037 0.000 1.843 168 M HN 0.455 nan 8.290 nan 0.000 0.460 169 F N 0.305 120.323 119.950 0.113 0.000 2.399 169 F HA 0.583 5.110 4.527 -0.001 0.000 0.328 169 F C 0.072 175.949 175.800 0.128 0.000 1.084 169 F CA -1.345 56.567 58.000 -0.146 0.000 1.053 169 F CB 0.484 39.174 39.000 -0.516 0.000 1.209 169 F HN 0.504 nan 8.300 nan 0.000 0.502 170 E N 1.613 121.939 120.200 0.210 0.000 2.289 170 E HA 0.204 4.554 4.350 -0.001 0.000 0.278 170 E C -1.207 175.380 176.600 -0.021 0.000 1.032 170 E CA -0.715 55.529 56.400 -0.259 0.000 0.854 170 E CB 0.847 30.299 29.700 -0.414 0.000 1.046 170 E HN 0.566 nan 8.360 nan 0.000 0.409 171 K N 5.391 125.720 120.400 -0.118 0.000 2.521 171 K HA 0.285 4.605 4.320 -0.001 0.000 0.248 171 K C -1.408 175.138 176.600 -0.090 0.000 0.978 171 K CA -0.363 55.927 56.287 0.005 0.000 0.947 171 K CB 0.380 32.946 32.500 0.109 0.000 1.165 171 K HN 0.447 nan 8.250 nan 0.000 0.445 172 L N 4.596 125.777 121.223 -0.071 0.000 2.349 172 L HA 0.509 4.848 4.340 -0.001 0.000 0.275 172 L C -0.002 176.850 176.870 -0.030 0.000 1.115 172 L CA -1.010 53.789 54.840 -0.068 0.000 0.820 172 L CB 1.073 43.094 42.059 -0.063 0.000 1.135 172 L HN 0.425 nan 8.230 nan 0.000 0.445 173 V N -0.644 119.258 119.914 -0.020 0.000 2.876 173 V HA 0.886 5.005 4.120 -0.001 0.000 0.312 173 V C -0.219 175.851 176.094 -0.039 0.000 1.085 173 V CA -0.869 61.426 62.300 -0.007 0.000 0.945 173 V CB 1.359 33.212 31.823 0.049 0.000 1.017 173 V HN 0.739 nan 8.190 nan 0.000 0.428 174 K N 1.468 121.847 120.400 -0.034 0.000 2.118 174 K HA 0.612 4.931 4.320 -0.001 0.000 0.254 174 K C 0.079 176.643 176.600 -0.059 0.000 0.961 174 K CA -0.366 55.893 56.287 -0.047 0.000 0.876 174 K CB 1.108 33.589 32.500 -0.031 0.000 1.077 174 K HN 1.106 nan 8.250 nan 0.000 0.440 175 E N 0.067 120.222 120.200 -0.074 0.000 2.481 175 E HA 0.232 4.582 4.350 -0.001 0.000 0.263 175 E C 1.123 177.702 176.600 -0.036 0.000 0.992 175 E CA 1.707 58.059 56.400 -0.081 0.000 0.938 175 E CB 0.024 29.680 29.700 -0.074 0.000 0.933 175 E HN 1.083 nan 8.360 nan 0.000 0.453 176 G N 3.437 112.227 108.800 -0.018 0.000 2.205 176 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.261 176 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.261 176 G C 0.207 175.185 174.900 0.130 0.000 0.980 176 G CA 0.452 45.581 45.100 0.047 0.000 0.632 176 G HN 0.633 nan 8.290 nan 0.000 0.533 177 E N 0.825 121.078 120.200 0.089 0.000 2.338 177 E HA 0.325 4.675 4.350 -0.001 0.000 0.272 177 E C -0.180 176.569 176.600 0.248 0.000 1.029 177 E CA -0.571 55.903 56.400 0.123 0.000 0.872 177 E CB 0.173 29.904 29.700 0.051 0.000 1.015 177 E HN 0.596 nan 8.360 nan 0.000 0.417 178 H N 3.632 122.715 119.070 0.022 0.000 2.705 178 H HA 0.069 4.624 4.556 -0.001 0.000 0.291 178 H C 1.097 176.429 175.328 0.007 0.000 1.085 178 H CA -0.817 55.243 56.048 0.020 0.000 1.357 178 H CB 1.179 30.952 29.762 0.019 0.000 1.419 178 H HN 0.352 nan 8.280 nan 0.000 0.462 179 V N 4.943 124.914 119.914 0.095 0.000 2.270 179 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 179 V C 1.059 177.163 176.094 0.016 0.000 1.043 179 V CA 1.542 63.847 62.300 0.008 0.000 1.014 179 V CB -0.236 31.566 31.823 -0.035 0.000 0.645 179 V HN 0.632 nan 8.190 nan 0.000 0.447 180 I N -3.012 117.552 120.570 -0.009 0.000 2.686 180 I HA 0.620 4.790 4.170 -0.001 0.000 0.295 180 I C -1.778 174.322 176.117 -0.028 0.000 1.114 180 I CA -0.807 60.511 61.300 0.031 0.000 1.038 180 I CB 2.619 40.657 38.000 0.063 0.000 1.238 180 I HN -0.131 nan 8.210 nan 0.000 0.420 181 D N 4.610 125.022 120.400 0.021 0.000 2.217 181 D HA 0.169 4.809 4.640 -0.001 0.000 0.243 181 D C -0.676 175.609 176.300 -0.025 0.000 1.054 181 D CA -0.176 53.826 54.000 0.004 0.000 0.838 181 D CB 2.332 43.182 40.800 0.083 0.000 1.162 181 D HN 0.665 nan 8.370 nan 0.000 0.472 182 Q N 0.549 120.301 119.800 -0.081 0.000 2.304 182 Q HA 0.196 4.535 4.340 -0.001 0.000 0.301 182 Q C 0.987 176.982 176.000 -0.008 0.000 1.063 182 Q CA 1.087 56.853 55.803 -0.062 0.000 0.947 182 Q CB 0.332 29.014 28.738 -0.093 0.000 1.201 182 Q HN 0.808 nan 8.270 nan 0.000 0.389 183 G N 3.285 112.089 108.800 0.007 0.000 2.268 183 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.240 183 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.240 183 G C -0.259 174.662 174.900 0.036 0.000 1.010 183 G CA 0.137 45.251 45.100 0.023 0.000 0.618 183 G HN 0.708 nan 8.290 nan 0.000 0.516 184 D N 1.669 122.093 120.400 0.040 0.000 2.361 184 D HA 0.437 5.077 4.640 -0.001 0.000 0.239 184 D C 0.361 176.698 176.300 0.062 0.000 1.200 184 D CA -0.144 53.888 54.000 0.053 0.000 0.915 184 D CB 0.356 41.193 40.800 0.062 0.000 1.170 184 D HN 0.176 nan 8.370 nan 0.000 0.444 185 D N -0.648 119.792 120.400 0.067 0.000 2.382 185 D HA 0.403 5.042 4.640 -0.001 0.000 0.245 185 D C 0.304 176.656 176.300 0.087 0.000 1.120 185 D CA 0.143 54.187 54.000 0.074 0.000 0.890 185 D CB 0.924 41.765 40.800 0.069 0.000 1.201 185 D HN 0.287 nan 8.370 nan 0.000 0.433 186 G N 0.844 109.697 108.800 0.089 0.000 2.437 186 G HA2 0.359 4.319 3.960 -0.001 0.000 0.315 186 G HA3 0.359 4.319 3.960 -0.001 0.000 0.315 186 G C -0.125 174.823 174.900 0.080 0.000 1.210 186 G CA -0.570 44.588 45.100 0.096 0.000 0.943 186 G HN 0.284 nan 8.290 nan 0.000 0.471 187 D N 0.880 121.330 120.400 0.083 0.000 2.500 187 D HA 0.054 4.693 4.640 -0.001 0.000 0.218 187 D C 0.087 176.412 176.300 0.041 0.000 1.140 187 D CA 0.104 54.145 54.000 0.068 0.000 0.830 187 D CB 0.909 41.758 40.800 0.082 0.000 1.055 187 D HN 0.299 nan 8.370 nan 0.000 0.512 188 N N 0.691 119.390 118.700 -0.001 0.000 2.272 188 N HA 0.276 5.015 4.740 -0.001 0.000 0.305 188 N C -1.260 174.042 175.510 -0.347 0.000 1.103 188 N CA -0.491 52.442 53.050 -0.195 0.000 0.791 188 N CB 2.325 40.624 38.487 -0.313 0.000 1.356 188 N HN -0.079 nan 8.380 nan 0.000 0.486 189 F N 2.024 121.623 119.950 -0.585 0.000 2.450 189 F HA 0.552 5.079 4.527 -0.000 0.000 0.332 189 F C -1.393 173.931 175.800 -0.794 0.000 1.093 189 F CA -0.694 56.996 58.000 -0.516 0.000 1.003 189 F CB 0.619 39.416 39.000 -0.338 0.000 1.151 189 F HN 0.333 nan 8.300 nan 0.000 0.474 190 Y N 4.051 123.583 120.300 -1.281 0.000 2.477 190 Y HA 0.601 5.151 4.550 -0.000 0.000 0.347 190 Y C -0.736 174.183 175.900 -1.635 0.000 0.981 190 Y CA -1.414 55.877 58.100 -1.348 0.000 1.033 190 Y CB 2.034 39.779 38.460 -1.191 0.000 1.245 190 Y HN 0.572 nan 8.280 nan 0.000 0.455 191 V N -0.665 118.709 119.914 -0.901 0.000 2.588 191 V HA 0.886 5.006 4.120 -0.001 0.000 0.304 191 V C 0.106 175.949 176.094 -0.418 0.000 1.042 191 V CA -1.244 60.661 62.300 -0.658 0.000 0.877 191 V CB 0.569 32.133 31.823 -0.432 0.000 0.996 191 V HN 0.817 nan 8.190 nan 0.000 0.425 192 I N 1.792 122.110 120.570 -0.419 0.000 2.588 192 I HA 0.553 4.723 4.170 -0.001 0.000 0.283 192 I C 0.886 176.938 176.117 -0.109 0.000 1.119 192 I CA 0.316 61.443 61.300 -0.289 0.000 1.419 192 I CB 0.802 38.612 38.000 -0.317 0.000 1.394 192 I HN 0.999 nan 8.210 nan 0.000 0.562 193 D N 2.564 122.927 120.400 -0.061 0.000 2.525 193 D HA 0.119 4.759 4.640 -0.001 0.000 0.248 193 D C 0.704 177.019 176.300 0.025 0.000 1.000 193 D CA 1.236 55.241 54.000 0.009 0.000 0.923 193 D CB 0.515 41.261 40.800 -0.089 0.000 1.101 193 D HN 0.834 nan 8.370 nan 0.000 0.493 194 R N -2.015 118.512 120.500 0.046 0.000 2.712 194 R HA 0.573 4.913 4.340 -0.001 0.000 0.272 194 R C -0.384 176.000 176.300 0.140 0.000 1.032 194 R CA -0.532 55.610 56.100 0.070 0.000 0.874 194 R CB 0.897 31.211 30.300 0.024 0.000 1.256 194 R HN 0.059 nan 8.270 nan 0.000 0.468 195 G N 0.350 109.198 108.800 0.081 0.000 2.619 195 G HA2 0.095 4.054 3.960 -0.001 0.000 0.686 195 G HA3 0.095 4.054 3.960 -0.001 0.000 0.686 195 G C -0.743 174.160 174.900 0.006 0.000 1.256 195 G CA -0.461 44.620 45.100 -0.032 0.000 0.826 195 G HN 1.140 nan 8.290 nan 0.000 0.619 196 T N -1.635 112.786 114.554 -0.221 0.000 2.859 196 T HA 0.836 5.186 4.350 -0.001 0.000 0.281 196 T C -0.568 173.934 174.700 -0.330 0.000 1.005 196 T CA -0.663 61.398 62.100 -0.065 0.000 1.025 196 T CB 1.774 70.616 68.868 -0.043 0.000 0.977 196 T HN 1.041 nan 8.240 nan 0.000 0.458 197 F N 0.072 120.091 119.950 0.116 0.000 2.599 197 F HA 0.599 5.125 4.527 -0.000 0.000 0.311 197 F C -0.299 175.496 175.800 -0.009 0.000 1.076 197 F CA -1.147 56.898 58.000 0.075 0.000 0.937 197 F CB 1.997 41.098 39.000 0.168 0.000 1.282 197 F HN 0.490 nan 8.300 nan 0.000 0.460 198 D N 1.349 121.817 120.400 0.113 0.000 2.228 198 D HA 0.678 5.318 4.640 -0.001 0.000 0.247 198 D C -0.732 175.524 176.300 -0.074 0.000 0.995 198 D CA -0.087 53.925 54.000 0.020 0.000 0.903 198 D CB 1.987 42.821 40.800 0.058 0.000 1.205 198 D HN 0.299 nan 8.370 nan 0.000 0.459 199 I N 2.063 122.565 120.570 -0.115 0.000 2.468 199 I HA 0.315 4.485 4.170 -0.001 0.000 0.285 199 I C -1.234 174.855 176.117 -0.047 0.000 1.039 199 I CA -1.066 60.098 61.300 -0.226 0.000 1.074 199 I CB 0.981 38.745 38.000 -0.395 0.000 1.228 199 I HN 0.282 nan 8.210 nan 0.000 0.436 200 Y N 4.301 124.499 120.300 -0.170 0.000 2.524 200 Y HA 0.880 5.430 4.550 -0.001 0.000 0.347 200 Y C -1.272 174.567 175.900 -0.102 0.000 1.005 200 Y CA -1.491 56.536 58.100 -0.121 0.000 1.025 200 Y CB 1.308 39.704 38.460 -0.106 0.000 1.275 200 Y HN 0.151 nan 8.280 nan 0.000 0.460 201 V N 1.707 121.651 119.914 0.049 0.000 2.656 201 V HA 0.787 4.906 4.120 -0.001 0.000 0.307 201 V C -0.309 175.819 176.094 0.057 0.000 1.051 201 V CA -0.935 61.361 62.300 -0.008 0.000 0.893 201 V CB 1.091 32.898 31.823 -0.026 0.000 0.999 201 V HN 0.996 nan 8.190 nan 0.000 0.426 202 K N 1.095 121.523 120.400 0.047 0.000 2.248 202 K HA 0.728 5.048 4.320 -0.001 0.000 0.281 202 K C -0.266 176.351 176.600 0.029 0.000 1.054 202 K CA 0.223 56.543 56.287 0.055 0.000 0.903 202 K CB 0.643 33.180 32.500 0.061 0.000 1.077 202 K HN 1.421 nan 8.250 nan 0.000 0.474 203 C N 1.916 121.231 119.300 0.025 0.000 2.321 203 C HA 0.766 5.226 4.460 -0.001 0.000 0.323 203 C C 1.058 176.057 174.990 0.016 0.000 1.191 203 C CA 0.738 59.766 59.018 0.017 0.000 1.455 203 C CB -0.828 26.920 27.740 0.014 0.000 2.083 203 C HN 1.684 nan 8.230 nan 0.000 0.442 204 D N 1.757 122.166 120.400 0.015 0.000 2.945 204 D HA 0.309 4.949 4.640 -0.001 0.000 0.225 204 D C 2.091 178.399 176.300 0.014 0.000 1.158 204 D CA 2.403 56.411 54.000 0.013 0.000 0.805 204 D CB -1.647 39.159 40.800 0.010 0.000 1.098 204 D HN 3.043 nan 8.370 nan 0.000 0.426 205 G N -3.614 105.197 108.800 0.018 0.000 2.213 205 G HA2 0.333 4.293 3.960 -0.001 0.000 0.226 205 G HA3 0.333 4.293 3.960 -0.001 0.000 0.226 205 G C 1.082 175.992 174.900 0.017 0.000 0.992 205 G CA 1.214 46.325 45.100 0.018 0.000 0.632 205 G HN 2.298 nan 8.290 nan 0.000 0.511 206 V N 1.288 121.212 119.914 0.016 0.000 2.364 206 V HA 0.785 4.905 4.120 -0.001 0.000 0.272 206 V C 0.979 177.086 176.094 0.022 0.000 1.036 206 V CA 0.189 62.497 62.300 0.013 0.000 0.880 206 V CB 1.102 32.929 31.823 0.008 0.000 0.991 206 V HN 1.185 nan 8.190 nan 0.000 0.460 207 G N 5.660 114.471 108.800 0.020 0.000 2.370 207 G HA2 0.622 4.581 3.960 -0.001 0.000 0.272 207 G HA3 0.622 4.581 3.960 -0.001 0.000 0.272 207 G C -0.077 174.833 174.900 0.017 0.000 1.208 207 G CA -0.479 44.644 45.100 0.038 0.000 0.856 207 G HN 0.693 nan 8.290 nan 0.000 0.500 208 R N 1.036 121.565 120.500 0.049 0.000 2.725 208 R HA 0.329 4.669 4.340 -0.001 0.000 0.277 208 R C -1.103 175.232 176.300 0.057 0.000 0.987 208 R CA -0.571 55.544 56.100 0.026 0.000 0.901 208 R CB 1.573 31.884 30.300 0.018 0.000 1.207 208 R HN 0.521 nan 8.270 nan 0.000 0.463 209 C N 1.899 121.212 119.300 0.022 0.000 2.452 209 C HA 0.266 4.725 4.460 -0.001 0.000 0.379 209 C C 1.835 176.830 174.990 0.008 0.000 1.275 209 C CA -0.588 58.449 59.018 0.031 0.000 2.056 209 C CB 0.315 28.049 27.740 -0.009 0.000 2.506 209 C HN 0.693 nan 8.230 nan 0.000 0.560 210 V N 1.107 121.016 119.914 -0.009 0.000 3.214 210 V HA 0.701 4.821 4.120 -0.001 0.000 0.330 210 V C 0.581 176.641 176.094 -0.056 0.000 1.403 210 V CA 0.591 62.871 62.300 -0.034 0.000 1.143 210 V CB -0.857 30.936 31.823 -0.048 0.000 1.098 210 V HN 1.474 nan 8.190 nan 0.000 0.463 211 G N 0.400 109.167 108.800 -0.055 0.000 2.354 211 G HA2 0.050 4.010 3.960 -0.001 0.000 0.582 211 G HA3 0.050 4.010 3.960 -0.001 0.000 0.582 211 G C -1.695 173.156 174.900 -0.081 0.000 1.316 211 G CA -0.591 44.474 45.100 -0.058 0.000 0.995 211 G HN 0.357 nan 8.290 nan 0.000 0.573 212 N N -0.385 118.293 118.700 -0.036 0.000 2.258 212 N HA 0.437 5.177 4.740 -0.001 0.000 0.299 212 N C -1.184 174.400 175.510 0.122 0.000 1.047 212 N CA -0.419 52.635 53.050 0.007 0.000 0.814 212 N CB 2.027 40.537 38.487 0.038 0.000 1.413 212 N HN 0.507 nan 8.380 nan 0.000 0.478 213 Y N 0.053 120.420 120.300 0.112 0.000 2.299 213 Y HA 0.106 4.655 4.550 -0.001 0.000 0.326 213 Y C 0.360 176.352 175.900 0.153 0.000 1.164 213 Y CA -0.470 57.716 58.100 0.144 0.000 1.234 213 Y CB 1.329 39.918 38.460 0.214 0.000 1.219 213 Y HN 0.385 nan 8.280 nan 0.000 0.497 214 D N 3.966 124.533 120.400 0.278 0.000 2.400 214 D HA 0.131 4.771 4.640 -0.001 0.000 0.272 214 D C -0.202 176.169 176.300 0.118 0.000 1.220 214 D CA -0.169 53.931 54.000 0.166 0.000 0.897 214 D CB -0.371 40.496 40.800 0.111 0.000 1.134 214 D HN 0.681 nan 8.370 nan 0.000 0.507 215 N N 1.451 120.241 118.700 0.149 0.000 2.857 215 N HA -0.222 4.518 4.740 -0.001 0.000 0.242 215 N C -0.226 175.302 175.510 0.031 0.000 0.983 215 N CA 1.051 54.161 53.050 0.100 0.000 0.934 215 N CB -0.335 38.188 38.487 0.060 0.000 1.115 215 N HN 0.578 nan 8.380 nan 0.000 0.593 216 R N -0.427 120.059 120.500 -0.023 0.000 2.774 216 R HA 0.712 5.052 4.340 -0.001 0.000 0.272 216 R C 0.209 176.337 176.300 -0.287 0.000 1.000 216 R CA -0.101 55.932 56.100 -0.113 0.000 0.906 216 R CB 2.360 32.623 30.300 -0.061 0.000 1.227 216 R HN 0.182 nan 8.270 nan 0.000 0.468 217 G N 0.227 108.825 108.800 -0.337 0.000 2.347 217 G HA2 0.181 4.140 3.960 -0.001 0.000 0.477 217 G HA3 0.181 4.140 3.960 -0.001 0.000 0.477 217 G C -1.400 173.209 174.900 -0.485 0.000 1.349 217 G CA -0.396 44.404 45.100 -0.500 0.000 1.000 217 G HN 0.801 nan 8.290 nan 0.000 0.605 218 S N -1.221 114.262 115.700 -0.363 0.000 2.570 218 S HA 0.989 5.459 4.470 -0.001 0.000 0.270 218 S C -0.879 173.696 174.600 -0.042 0.000 1.149 218 S CA -0.136 57.840 58.200 -0.374 0.000 0.837 218 S CB 2.404 65.481 63.200 -0.205 0.000 1.124 218 S HN 2.298 nan 8.310 nan 0.000 0.465 219 F N -2.427 117.495 119.950 -0.045 0.000 2.741 219 F HA 0.840 5.366 4.527 -0.001 0.000 0.311 219 F C 0.566 176.460 175.800 0.157 0.000 1.149 219 F CA -0.332 57.732 58.000 0.107 0.000 0.930 219 F CB 0.812 39.892 39.000 0.132 0.000 1.312 219 F HN 1.487 nan 8.300 nan 0.000 0.450 220 G N 0.287 109.355 108.800 0.448 0.000 2.136 220 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.242 220 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.242 220 G C 0.704 175.774 174.900 0.283 0.000 0.989 220 G CA 0.481 45.780 45.100 0.332 0.000 0.682 220 G HN 1.129 nan 8.290 nan 0.000 0.522 221 E N -0.766 119.589 120.200 0.259 0.000 2.070 221 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 221 E C 2.487 178.988 176.600 -0.166 0.000 1.004 221 E CA 1.489 57.850 56.400 -0.066 0.000 0.805 221 E CB -0.110 29.536 29.700 -0.091 0.000 0.744 221 E HN 0.539 nan 8.360 nan 0.000 0.451 222 L N 0.661 121.820 121.223 -0.107 0.000 2.191 222 L HA -0.103 4.237 4.340 -0.001 0.000 0.212 222 L C 2.134 178.837 176.870 -0.278 0.000 1.103 222 L CA 1.813 56.520 54.840 -0.222 0.000 0.769 222 L CB -0.592 41.364 42.059 -0.171 0.000 0.908 222 L HN 0.155 nan 8.230 nan 0.000 0.438 223 A N -0.952 121.789 122.820 -0.132 0.000 2.076 223 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 223 A C 2.144 179.660 177.584 -0.113 0.000 1.160 223 A CA 1.506 53.490 52.037 -0.088 0.000 0.653 223 A CB -0.782 18.217 19.000 -0.002 0.000 0.801 223 A HN 0.497 nan 8.150 nan 0.000 0.455 224 L N -1.642 119.469 121.223 -0.187 0.000 2.478 224 L HA -0.020 4.319 4.340 -0.001 0.000 0.223 224 L C 2.387 179.201 176.870 -0.093 0.000 1.140 224 L CA 0.572 55.286 54.840 -0.209 0.000 0.842 224 L CB -0.283 41.476 42.059 -0.500 0.000 0.953 224 L HN 0.467 nan 8.230 nan 0.000 0.452 225 M N -1.550 117.937 119.600 -0.189 0.000 2.800 225 M HA 0.145 4.625 4.480 -0.001 0.000 0.257 225 M C -0.234 176.065 176.300 -0.002 0.000 1.309 225 M CA 0.599 55.819 55.300 -0.133 0.000 1.202 225 M CB 0.713 33.126 32.600 -0.313 0.000 1.273 225 M HN 0.084 nan 8.290 nan 0.000 0.528 226 Y N -3.187 117.137 120.300 0.039 0.000 2.702 226 Y HA 0.422 4.971 4.550 -0.001 0.000 0.336 226 Y C -1.135 174.789 175.900 0.040 0.000 1.203 226 Y CA -1.865 56.260 58.100 0.041 0.000 1.072 226 Y CB 0.252 38.734 38.460 0.035 0.000 1.327 226 Y HN -0.125 nan 8.280 nan 0.000 0.456 227 N N 1.312 120.180 118.700 0.280 0.000 2.488 227 N HA 0.516 5.256 4.740 -0.001 0.000 0.274 227 N C -1.158 174.495 175.510 0.238 0.000 1.111 227 N CA 0.604 53.768 53.050 0.190 0.000 0.974 227 N CB 1.362 39.927 38.487 0.130 0.000 1.089 227 N HN 0.924 nan 8.380 nan 0.000 0.465 228 T N 0.455 115.116 114.554 0.179 0.000 2.889 228 T HA 0.443 4.793 4.350 -0.001 0.000 0.315 228 T C -3.053 171.709 174.700 0.104 0.000 1.291 228 T CA -1.461 60.736 62.100 0.162 0.000 1.028 228 T CB 1.462 70.460 68.868 0.217 0.000 1.235 228 T HN 0.219 nan 8.240 nan 0.000 0.491 229 P HA 0.227 nan 4.420 nan 0.000 0.266 229 P C -0.120 177.213 177.300 0.055 0.000 1.195 229 P CA -0.482 62.655 63.100 0.062 0.000 0.768 229 P CB 0.410 32.140 31.700 0.049 0.000 0.838 230 R N 2.471 122.999 120.500 0.048 0.000 2.585 230 R HA 0.078 4.418 4.340 -0.001 0.000 0.275 230 R C 1.178 177.483 176.300 0.007 0.000 1.018 230 R CA 0.183 56.304 56.100 0.035 0.000 1.072 230 R CB -0.290 30.026 30.300 0.025 0.000 0.953 230 R HN 0.513 nan 8.270 nan 0.000 0.419 231 A N 1.341 124.162 122.820 0.001 0.000 2.218 231 A HA 0.355 4.674 4.320 -0.001 0.000 0.209 231 A C 0.520 178.067 177.584 -0.062 0.000 1.168 231 A CA 1.078 53.106 52.037 -0.015 0.000 0.804 231 A CB 0.233 19.234 19.000 0.002 0.000 0.834 231 A HN 0.737 nan 8.150 nan 0.000 0.482 232 A N -2.168 120.588 122.820 -0.108 0.000 2.601 232 A HA 0.624 4.944 4.320 -0.001 0.000 0.291 232 A C -0.583 176.817 177.584 -0.307 0.000 1.075 232 A CA -0.356 51.554 52.037 -0.212 0.000 0.671 232 A CB 0.265 19.130 19.000 -0.225 0.000 1.277 232 A HN 0.058 nan 8.150 nan 0.000 0.417 233 T N 1.350 115.585 114.554 -0.533 0.000 2.794 233 T HA 0.613 4.963 4.350 -0.001 0.000 0.280 233 T C -0.457 173.823 174.700 -0.699 0.000 0.987 233 T CA 0.096 61.813 62.100 -0.637 0.000 0.993 233 T CB 0.312 68.626 68.868 -0.924 0.000 0.939 233 T HN 0.401 nan 8.240 nan 0.000 0.449 234 I N 3.271 123.547 120.570 -0.490 0.000 2.411 234 I HA 0.296 4.466 4.170 -0.001 0.000 0.284 234 I C 0.048 176.054 176.117 -0.185 0.000 1.012 234 I CA -0.579 60.472 61.300 -0.415 0.000 1.119 234 I CB 1.620 39.201 38.000 -0.699 0.000 1.261 234 I HN 0.517 nan 8.210 nan 0.000 0.448 235 T N 4.844 119.351 114.554 -0.078 0.000 2.855 235 T HA 0.563 4.913 4.350 -0.001 0.000 0.281 235 T C 0.152 174.904 174.700 0.088 0.000 1.007 235 T CA -0.516 61.590 62.100 0.009 0.000 1.009 235 T CB 1.767 70.598 68.868 -0.061 0.000 0.983 235 T HN 0.618 nan 8.240 nan 0.000 0.455 236 A N 2.086 124.919 122.820 0.022 0.000 2.409 236 A HA 0.462 4.782 4.320 -0.001 0.000 0.267 236 A C 1.267 178.713 177.584 -0.229 0.000 1.127 236 A CA -0.492 51.347 52.037 -0.330 0.000 0.795 236 A CB -0.129 18.667 19.000 -0.341 0.000 1.061 236 A HN 0.922 nan 8.150 nan 0.000 0.502 237 T N -0.827 113.560 114.554 -0.279 0.000 3.186 237 T HA 0.452 4.801 4.350 -0.001 0.000 0.257 237 T C 0.293 174.896 174.700 -0.161 0.000 1.029 237 T CA 0.337 62.345 62.100 -0.153 0.000 0.916 237 T CB -1.009 67.802 68.868 -0.095 0.000 1.041 237 T HN 1.636 nan 8.240 nan 0.000 0.562 238 S N -0.994 114.570 115.700 -0.226 0.000 2.645 238 S HA 0.486 4.955 4.470 -0.001 0.000 0.268 238 S C -3.537 170.939 174.600 -0.206 0.000 1.110 238 S CA -1.368 56.727 58.200 -0.175 0.000 0.823 238 S CB 0.379 63.491 63.200 -0.147 0.000 1.091 238 S HN -0.030 nan 8.310 nan 0.000 0.466 239 P HA 0.492 nan 4.420 nan 0.000 0.265 239 P C 0.116 177.329 177.300 -0.144 0.000 1.193 239 P CA 0.563 63.591 63.100 -0.119 0.000 0.765 239 P CB 0.391 32.046 31.700 -0.076 0.000 0.823 240 G N 0.680 109.405 108.800 -0.126 0.000 2.687 240 G HA2 0.723 4.683 3.960 -0.001 0.000 0.291 240 G HA3 0.723 4.683 3.960 -0.001 0.000 0.291 240 G C -2.067 172.831 174.900 -0.004 0.000 1.420 240 G CA -0.535 44.523 45.100 -0.069 0.000 0.796 240 G HN 0.538 nan 8.290 nan 0.000 0.485 241 A N -0.660 122.180 122.820 0.033 0.000 2.520 241 A HA 0.857 5.176 4.320 -0.001 0.000 0.298 241 A C -1.509 175.978 177.584 -0.162 0.000 1.051 241 A CA -0.432 51.541 52.037 -0.107 0.000 0.690 241 A CB 1.582 20.460 19.000 -0.204 0.000 1.281 241 A HN 0.928 nan 8.150 nan 0.000 0.402 242 L N -0.360 120.685 121.223 -0.297 0.000 2.359 242 L HA 0.708 5.048 4.340 -0.001 0.000 0.256 242 L C -1.215 175.362 176.870 -0.489 0.000 1.026 242 L CA -0.122 54.510 54.840 -0.347 0.000 0.828 242 L CB 1.603 43.497 42.059 -0.275 0.000 1.406 242 L HN 0.795 nan 8.230 nan 0.000 0.413 243 W N -0.076 121.104 121.300 -0.201 0.000 2.475 243 W HA 0.725 5.384 4.660 -0.001 0.000 0.317 243 W C 0.312 176.593 176.519 -0.396 0.000 1.046 243 W CA -0.599 56.589 57.345 -0.262 0.000 1.215 243 W CB 2.083 31.395 29.460 -0.247 0.000 1.335 243 W HN 0.553 nan 8.180 nan 0.000 0.471 244 G N 2.951 111.481 108.800 -0.450 0.000 2.473 244 G HA2 0.793 4.753 3.960 -0.001 0.000 0.321 244 G HA3 0.793 4.753 3.960 -0.001 0.000 0.321 244 G C -2.076 172.196 174.900 -1.046 0.000 1.200 244 G CA -0.870 43.700 45.100 -0.882 0.000 0.963 244 G HN 0.507 nan 8.290 nan 0.000 0.483 245 L N 1.229 122.103 121.223 -0.581 0.000 2.439 245 L HA 0.373 4.713 4.340 -0.001 0.000 0.270 245 L C -1.393 175.465 176.870 -0.019 0.000 0.972 245 L CA -0.843 53.894 54.840 -0.173 0.000 0.836 245 L CB 2.211 44.301 42.059 0.053 0.000 1.255 245 L HN 0.608 nan 8.230 nan 0.000 0.404 246 D N 2.824 123.326 120.400 0.170 0.000 2.304 246 D HA 0.134 4.774 4.640 -0.001 0.000 0.250 246 D C 1.164 177.546 176.300 0.135 0.000 1.107 246 D CA -0.055 54.052 54.000 0.177 0.000 0.885 246 D CB 1.422 42.366 40.800 0.240 0.000 1.192 246 D HN 0.505 nan 8.370 nan 0.000 0.436 247 R N 2.718 123.275 120.500 0.096 0.000 2.083 247 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 247 R C 1.505 177.891 176.300 0.144 0.000 1.137 247 R CA 1.555 57.724 56.100 0.115 0.000 0.951 247 R CB -0.320 30.026 30.300 0.075 0.000 0.851 247 R HN 0.466 nan 8.270 nan 0.000 0.434 248 V N 0.546 120.512 119.914 0.087 0.000 2.343 248 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 248 V C 2.262 178.353 176.094 -0.005 0.000 1.051 248 V CA 2.332 64.648 62.300 0.026 0.000 1.036 248 V CB -0.613 31.213 31.823 0.004 0.000 0.654 248 V HN 0.503 nan 8.190 nan 0.000 0.451 249 T N 0.191 114.778 114.554 0.055 0.000 2.708 249 T HA -0.208 4.142 4.350 -0.001 0.000 0.266 249 T C 1.663 176.396 174.700 0.055 0.000 1.037 249 T CA 2.067 64.197 62.100 0.050 0.000 1.146 249 T CB -0.409 68.538 68.868 0.131 0.000 0.865 249 T HN 0.456 nan 8.240 nan 0.000 0.435 250 F N 2.652 122.578 119.950 -0.041 0.000 2.046 250 F HA -0.139 4.388 4.527 -0.001 0.000 0.297 250 F C 2.456 178.201 175.800 -0.091 0.000 1.123 250 F CA 1.352 59.305 58.000 -0.080 0.000 1.199 250 F CB -0.237 38.706 39.000 -0.095 0.000 0.972 250 F HN -0.144 nan 8.300 nan 0.000 0.474 251 R N 0.706 121.121 120.500 -0.141 0.000 2.096 251 R HA -0.168 4.171 4.340 -0.001 0.000 0.240 251 R C 2.357 178.525 176.300 -0.220 0.000 1.139 251 R CA 1.895 57.861 56.100 -0.223 0.000 0.952 251 R CB -0.918 29.362 30.300 -0.033 0.000 0.854 251 R HN 0.390 nan 8.270 nan 0.000 0.436 252 R N 0.005 120.352 120.500 -0.255 0.000 2.105 252 R HA -0.057 4.283 4.340 -0.001 0.000 0.239 252 R C 2.450 178.660 176.300 -0.149 0.000 1.135 252 R CA 1.313 57.210 56.100 -0.339 0.000 0.967 252 R CB -0.379 29.640 30.300 -0.468 0.000 0.861 252 R HN 0.231 nan 8.270 nan 0.000 0.442 253 I N 0.489 120.948 120.570 -0.185 0.000 2.142 253 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 253 I C 2.079 178.078 176.117 -0.197 0.000 1.078 253 I CA 1.065 62.267 61.300 -0.163 0.000 1.343 253 I CB -0.238 37.663 38.000 -0.165 0.000 1.046 253 I HN 0.095 nan 8.210 nan 0.000 0.405 254 I N 0.270 120.629 120.570 -0.352 0.000 2.179 254 I HA -0.199 3.970 4.170 -0.001 0.000 0.242 254 I C 2.647 178.663 176.117 -0.168 0.000 1.088 254 I CA 1.468 62.570 61.300 -0.329 0.000 1.357 254 I CB -1.241 36.431 38.000 -0.547 0.000 1.051 254 I HN 0.064 nan 8.210 nan 0.000 0.409 255 V N 1.444 121.296 119.914 -0.103 0.000 2.358 255 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 255 V C 3.072 179.183 176.094 0.029 0.000 1.047 255 V CA 2.495 64.797 62.300 0.002 0.000 1.035 255 V CB -1.261 30.644 31.823 0.137 0.000 0.658 255 V HN 0.551 nan 8.190 nan 0.000 0.452 256 K N 0.337 120.786 120.400 0.081 0.000 2.097 256 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 256 K C 1.950 178.549 176.600 -0.001 0.000 1.049 256 K CA 1.834 58.162 56.287 0.068 0.000 0.933 256 K CB -1.093 31.464 32.500 0.095 0.000 0.717 256 K HN 0.611 nan 8.250 nan 0.000 0.442 257 N N 0.718 119.400 118.700 -0.030 0.000 2.171 257 N HA -0.146 4.594 4.740 -0.001 0.000 0.184 257 N C 1.268 176.752 175.510 -0.044 0.000 1.021 257 N CA 1.349 54.373 53.050 -0.043 0.000 0.854 257 N CB -0.134 38.314 38.487 -0.064 0.000 0.994 257 N HN 0.429 nan 8.380 nan 0.000 0.426 258 N N 0.997 119.666 118.700 -0.052 0.000 2.396 258 N HA -0.009 4.731 4.740 -0.001 0.000 0.180 258 N C 1.513 176.999 175.510 -0.040 0.000 1.028 258 N CA 0.679 53.700 53.050 -0.048 0.000 0.893 258 N CB -0.334 38.120 38.487 -0.055 0.000 0.967 258 N HN 0.295 nan 8.380 nan 0.000 0.440 259 A N 1.234 124.030 122.820 -0.040 0.000 2.019 259 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 259 A C 1.987 179.548 177.584 -0.037 0.000 1.164 259 A CA 1.140 53.150 52.037 -0.045 0.000 0.644 259 A CB -0.211 18.755 19.000 -0.056 0.000 0.805 259 A HN 0.207 nan 8.150 nan 0.000 0.449 260 K N 0.038 120.419 120.400 -0.031 0.000 2.432 260 K HA 0.018 4.337 4.320 -0.001 0.000 0.196 260 K C -0.046 176.539 176.600 -0.025 0.000 1.038 260 K CA 0.339 56.610 56.287 -0.027 0.000 0.986 260 K CB 0.063 32.550 32.500 -0.023 0.000 0.782 260 K HN 0.383 nan 8.250 nan 0.000 0.485 261 K N 2.027 122.411 120.400 -0.027 0.000 2.322 261 K HA 0.088 4.408 4.320 -0.001 0.000 0.283 261 K C 0.097 176.683 176.600 -0.023 0.000 1.042 261 K CA -0.279 55.993 56.287 -0.025 0.000 0.958 261 K CB 0.998 33.482 32.500 -0.026 0.000 0.984 261 K HN 0.027 nan 8.250 nan 0.000 0.473 262 R N 2.532 123.020 120.500 -0.020 0.000 2.594 262 R HA 0.075 4.415 4.340 -0.001 0.000 0.272 262 R C -0.260 176.030 176.300 -0.018 0.000 1.074 262 R CA 0.174 56.263 56.100 -0.018 0.000 1.105 262 R CB 0.547 30.837 30.300 -0.016 0.000 1.008 262 R HN 0.439 nan 8.270 nan 0.000 0.472 263 K N 2.703 123.093 120.400 -0.017 0.000 2.197 263 K HA 0.286 4.606 4.320 -0.001 0.000 0.247 263 K C 0.536 177.128 176.600 -0.014 0.000 1.077 263 K CA -0.657 55.620 56.287 -0.016 0.000 0.882 263 K CB 0.545 33.035 32.500 -0.018 0.000 1.396 263 K HN 0.646 nan 8.250 nan 0.000 0.482 264 M N -1.720 117.872 119.600 -0.013 0.000 2.796 264 M HA -0.398 4.081 4.480 -0.001 0.000 0.134 264 M C -0.459 175.835 176.300 -0.010 0.000 0.713 264 M CA 2.835 58.128 55.300 -0.011 0.000 0.517 264 M CB -1.630 30.963 32.600 -0.012 0.000 1.907 264 M HN 1.059 nan 8.290 nan 0.000 0.252 265 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 265 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 265 Y CA 0.000 nan 58.100 nan 0.000 1.940 265 Y CB 0.000 nan 38.460 nan 0.000 1.050 265 Y HN 0.000 nan 8.280 nan 0.000 0.758