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 2zvz_1_B DATA FIRST_RESID 104 DATA SEQUENCE IDELKKRMEQ SRLNKLRGDL DQLIESDPKL RALRPHLKID LVQEGLRIQI DATA SEQUENCE IDSQNRPMFK TGSAEVEPYM RDILRAIAPV LNGIPNRISL AGHTDDFXXX DATA SEQUENCE XGEKGYSNWE LSADRANASR RELVAGGLDN GKVLRVVGMA ATXXXXXXXX DATA SEQUENCE XDAINRRISL LVLNKQAEQA ILHH 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 104 I HA 0.000 nan 4.170 nan 0.000 0.288 104 I C 0.000 176.120 176.117 0.004 0.000 1.063 104 I CA 0.000 61.302 61.300 0.004 0.000 1.566 104 I CB 0.000 38.003 38.000 0.004 0.000 1.214 105 D N 1.045 121.448 120.400 0.004 0.000 2.107 105 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 105 D C 1.365 177.668 176.300 0.004 0.000 0.978 105 D CA 1.351 55.354 54.000 0.004 0.000 0.852 105 D CB -0.070 40.733 40.800 0.004 0.000 1.008 105 D HN 0.306 nan 8.370 nan 0.000 0.458 106 E N 0.556 120.758 120.200 0.003 0.000 2.338 106 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 106 E C 1.776 178.377 176.600 0.003 0.000 1.007 106 E CA -0.100 56.302 56.400 0.003 0.000 0.849 106 E CB -0.116 29.585 29.700 0.002 0.000 0.774 106 E HN 0.097 nan 8.360 nan 0.000 0.506 107 L N 0.790 122.015 121.223 0.003 0.000 1.988 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 107 L C 1.562 178.434 176.870 0.003 0.000 1.071 107 L CA 1.967 56.809 54.840 0.003 0.000 0.744 107 L CB -0.576 41.484 42.059 0.003 0.000 0.893 107 L HN 0.048 nan 8.230 nan 0.000 0.433 108 K N -0.318 120.084 120.400 0.004 0.000 2.217 108 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 108 K C 1.989 178.590 176.600 0.003 0.000 1.051 108 K CA 0.985 57.275 56.287 0.004 0.000 0.952 108 K CB 0.123 32.626 32.500 0.005 0.000 0.736 108 K HN 0.364 nan 8.250 nan 0.000 0.453 109 K N 0.148 120.550 120.400 0.003 0.000 2.155 109 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 109 K C 1.993 178.594 176.600 0.002 0.000 1.052 109 K CA 0.834 57.123 56.287 0.002 0.000 0.948 109 K CB 0.078 32.579 32.500 0.002 0.000 0.728 109 K HN -0.117 nan 8.250 nan 0.000 0.448 110 R N 0.449 120.950 120.500 0.002 0.000 2.193 110 R HA 0.148 4.488 4.340 -0.000 0.000 0.213 110 R C 1.930 178.231 176.300 0.002 0.000 1.055 110 R CA 0.906 57.007 56.100 0.002 0.000 0.995 110 R CB -0.144 30.157 30.300 0.002 0.000 0.893 110 R HN 0.203 nan 8.270 nan 0.000 0.459 111 M N -0.541 119.061 119.600 0.003 0.000 2.156 111 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 111 M C 2.041 178.342 176.300 0.003 0.000 1.067 111 M CA 1.661 56.963 55.300 0.003 0.000 1.131 111 M CB -0.251 32.351 32.600 0.003 0.000 1.368 111 M HN 0.142 nan 8.290 nan 0.000 0.416 112 E N 0.395 120.596 120.200 0.002 0.000 2.150 112 E HA -0.269 4.080 4.350 -0.000 0.000 0.193 112 E C 2.015 178.616 176.600 0.002 0.000 0.985 112 E CA 1.246 57.647 56.400 0.002 0.000 0.814 112 E CB 0.099 29.799 29.700 0.001 0.000 0.752 112 E HN 0.324 nan 8.360 nan 0.000 0.466 113 Q N 0.718 120.519 119.800 0.002 0.000 2.046 113 Q HA -0.139 4.200 4.340 -0.000 0.000 0.200 113 Q C 2.229 178.231 176.000 0.003 0.000 0.975 113 Q CA 2.390 58.194 55.803 0.002 0.000 0.836 113 Q CB -0.328 28.411 28.738 0.002 0.000 0.896 113 Q HN 0.362 nan 8.270 nan 0.000 0.428 114 S N -0.229 115.472 115.700 0.003 0.000 2.382 114 S HA -0.179 4.290 4.470 -0.000 0.000 0.228 114 S C 2.011 176.613 174.600 0.003 0.000 1.027 114 S CA 1.051 59.253 58.200 0.003 0.000 0.991 114 S CB -0.414 62.788 63.200 0.003 0.000 0.823 114 S HN 0.380 nan 8.310 nan 0.000 0.469 115 R N 0.960 121.462 120.500 0.003 0.000 2.075 115 R HA 0.120 4.460 4.340 -0.000 0.000 0.232 115 R C 2.283 178.586 176.300 0.004 0.000 1.126 115 R CA 1.319 57.421 56.100 0.003 0.000 0.963 115 R CB -0.486 29.816 30.300 0.003 0.000 0.858 115 R HN 0.477 nan 8.270 nan 0.000 0.435 116 L N 1.004 122.229 121.223 0.004 0.000 2.362 116 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 116 L C 2.132 179.004 176.870 0.005 0.000 1.134 116 L CA 0.634 55.476 54.840 0.004 0.000 0.807 116 L CB -0.443 41.618 42.059 0.004 0.000 0.927 116 L HN 0.274 nan 8.230 nan 0.000 0.447 117 N N 0.201 118.903 118.700 0.004 0.000 2.109 117 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 117 N C 1.799 177.311 175.510 0.004 0.000 1.034 117 N CA 0.984 54.036 53.050 0.004 0.000 0.846 117 N CB 0.051 38.540 38.487 0.003 0.000 1.010 117 N HN 0.190 nan 8.380 nan 0.000 0.425 118 K N 0.986 121.388 120.400 0.004 0.000 2.089 118 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 118 K C 1.941 178.544 176.600 0.005 0.000 1.048 118 K CA 0.785 57.075 56.287 0.004 0.000 0.926 118 K CB -0.486 32.017 32.500 0.004 0.000 0.714 118 K HN 0.111 nan 8.250 nan 0.000 0.448 119 L N 1.549 122.775 121.223 0.005 0.000 1.994 119 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 119 L C 2.551 179.425 176.870 0.007 0.000 1.071 119 L CA 1.799 56.643 54.840 0.006 0.000 0.745 119 L CB -0.719 41.344 42.059 0.007 0.000 0.892 119 L HN 0.099 nan 8.230 nan 0.000 0.431 120 R N -0.689 119.815 120.500 0.007 0.000 2.080 120 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 120 R C 2.201 178.505 176.300 0.007 0.000 1.137 120 R CA 1.813 57.918 56.100 0.008 0.000 0.943 120 R CB -1.073 29.231 30.300 0.007 0.000 0.846 120 R HN 0.514 nan 8.270 nan 0.000 0.431 121 G N 0.591 109.394 108.800 0.005 0.000 2.459 121 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 121 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 121 G C 1.018 175.921 174.900 0.005 0.000 1.183 121 G CA 1.117 46.219 45.100 0.004 0.000 0.776 121 G HN 0.390 nan 8.290 nan 0.000 0.552 122 D N 0.111 120.514 120.400 0.005 0.000 2.263 122 D HA -0.015 4.624 4.640 -0.000 0.000 0.208 122 D C 2.549 178.853 176.300 0.007 0.000 0.971 122 D CA 0.300 54.304 54.000 0.005 0.000 0.867 122 D CB 0.099 40.903 40.800 0.005 0.000 0.929 122 D HN 0.291 nan 8.370 nan 0.000 0.492 123 L N 0.643 121.871 121.223 0.008 0.000 2.023 123 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 123 L C 1.806 178.682 176.870 0.009 0.000 1.073 123 L CA 1.112 55.958 54.840 0.010 0.000 0.745 123 L CB -0.173 41.893 42.059 0.011 0.000 0.900 123 L HN -0.140 nan 8.230 nan 0.000 0.435 124 D N -0.498 119.907 120.400 0.008 0.000 2.218 124 D HA -0.227 4.413 4.640 -0.000 0.000 0.204 124 D C 2.016 178.319 176.300 0.005 0.000 0.976 124 D CA 1.078 55.082 54.000 0.007 0.000 0.853 124 D CB -0.186 40.617 40.800 0.005 0.000 0.939 124 D HN 0.490 nan 8.370 nan 0.000 0.481 125 Q N 1.138 120.942 119.800 0.005 0.000 1.967 125 Q HA -0.245 4.095 4.340 -0.000 0.000 0.210 125 Q C 2.178 178.180 176.000 0.005 0.000 1.005 125 Q CA 2.046 57.851 55.803 0.004 0.000 0.862 125 Q CB -0.995 27.745 28.738 0.004 0.000 0.939 125 Q HN 0.477 nan 8.270 nan 0.000 0.417 126 L N -1.778 119.449 121.223 0.006 0.000 2.275 126 L HA 0.094 4.434 4.340 -0.000 0.000 0.215 126 L C 2.278 179.152 176.870 0.008 0.000 1.119 126 L CA 1.078 55.922 54.840 0.007 0.000 0.790 126 L CB -0.437 41.627 42.059 0.008 0.000 0.919 126 L HN 0.214 nan 8.230 nan 0.000 0.443 127 I N 0.190 120.765 120.570 0.009 0.000 2.546 127 I HA -0.142 4.028 4.170 -0.000 0.000 0.255 127 I C 2.554 178.674 176.117 0.006 0.000 1.163 127 I CA 1.150 62.456 61.300 0.010 0.000 1.457 127 I CB -0.050 37.956 38.000 0.012 0.000 1.092 127 I HN 0.393 nan 8.210 nan 0.000 0.434 128 E N 0.757 120.959 120.200 0.004 0.000 2.201 128 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 128 E C 2.091 178.691 176.600 0.001 0.000 0.957 128 E CA 1.159 57.560 56.400 0.001 0.000 0.858 128 E CB 0.036 29.735 29.700 -0.001 0.000 0.816 128 E HN 0.334 nan 8.360 nan 0.000 0.475 129 S N -0.042 115.660 115.700 0.002 0.000 2.406 129 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 129 S C 0.788 175.389 174.600 0.003 0.000 1.020 129 S CA 0.722 58.923 58.200 0.002 0.000 0.965 129 S CB -0.286 62.916 63.200 0.003 0.000 0.798 129 S HN 0.274 nan 8.310 nan 0.000 0.488 130 D N 3.328 123.730 120.400 0.005 0.000 2.380 130 D HA 0.243 4.883 4.640 -0.000 0.000 0.230 130 D C -1.436 174.867 176.300 0.005 0.000 1.154 130 D CA -2.624 51.380 54.000 0.006 0.000 0.859 130 D CB 1.399 42.204 40.800 0.009 0.000 1.045 130 D HN 0.003 nan 8.370 nan 0.000 0.495 131 P HA -0.205 nan 4.420 nan 0.000 0.218 131 P C 0.741 178.043 177.300 0.002 0.000 1.146 131 P CA 1.221 64.322 63.100 0.001 0.000 0.820 131 P CB 0.509 32.209 31.700 -0.000 0.000 0.778 132 K N -1.055 119.349 120.400 0.007 0.000 2.323 132 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 132 K C 2.174 178.785 176.600 0.020 0.000 1.043 132 K CA 0.265 56.559 56.287 0.012 0.000 0.997 132 K CB -0.135 32.375 32.500 0.017 0.000 0.807 132 K HN 0.110 nan 8.250 nan 0.000 0.497 133 L N 0.175 121.410 121.223 0.020 0.000 2.270 133 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 133 L C 2.467 179.349 176.870 0.019 0.000 1.104 133 L CA 0.810 55.667 54.840 0.027 0.000 0.804 133 L CB -0.333 41.740 42.059 0.023 0.000 0.937 133 L HN 0.177 nan 8.230 nan 0.000 0.450 134 R N 1.063 121.568 120.500 0.008 0.000 2.073 134 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 134 R C 2.326 178.620 176.300 -0.009 0.000 1.120 134 R CA 1.269 57.368 56.100 -0.001 0.000 0.967 134 R CB -0.100 30.198 30.300 -0.004 0.000 0.862 134 R HN 0.258 nan 8.270 nan 0.000 0.436 135 A N 0.857 123.672 122.820 -0.009 0.000 2.024 135 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 135 A C 1.809 179.378 177.584 -0.026 0.000 1.164 135 A CA 1.165 53.190 52.037 -0.021 0.000 0.643 135 A CB -0.185 18.803 19.000 -0.020 0.000 0.806 135 A HN 0.372 nan 8.150 nan 0.000 0.451 136 L N -2.018 119.206 121.223 0.002 0.000 2.728 136 L HA 0.261 4.600 4.340 -0.000 0.000 0.238 136 L C 1.951 178.831 176.870 0.018 0.000 1.143 136 L CA -0.164 54.699 54.840 0.037 0.000 0.937 136 L CB -0.085 42.056 42.059 0.136 0.000 1.225 136 L HN 0.279 nan 8.230 nan 0.000 0.507 137 R N 1.912 122.408 120.500 -0.006 0.000 2.185 137 R HA -0.125 4.214 4.340 -0.000 0.000 0.247 137 R C -0.943 175.335 176.300 -0.037 0.000 1.159 137 R CA 1.106 57.203 56.100 -0.005 0.000 0.988 137 R CB -0.681 29.612 30.300 -0.011 0.000 0.871 137 R HN 0.253 nan 8.270 nan 0.000 0.458 138 P HA 0.003 nan 4.420 nan 0.000 0.237 138 P C -0.707 176.389 177.300 -0.340 0.000 1.723 138 P CA 0.821 63.804 63.100 -0.196 0.000 0.882 138 P CB 0.124 31.685 31.700 -0.232 0.000 1.810 139 H N -1.772 117.300 119.070 0.003 0.000 3.943 139 H HA 0.274 4.830 4.556 -0.000 0.000 0.265 139 H C 0.292 175.631 175.328 0.020 0.000 1.133 139 H CA -0.155 55.903 56.048 0.016 0.000 1.188 139 H CB 0.654 30.432 29.762 0.027 0.000 1.486 139 H HN 0.184 nan 8.280 nan 0.000 0.795 140 L N 2.189 123.481 121.223 0.116 0.000 2.309 140 L HA 0.393 4.733 4.340 -0.000 0.000 0.282 140 L C -0.511 176.384 176.870 0.041 0.000 1.036 140 L CA -0.209 54.675 54.840 0.073 0.000 0.806 140 L CB 0.843 42.936 42.059 0.058 0.000 1.220 140 L HN -0.136 nan 8.230 nan 0.000 0.429 141 K N 6.878 127.300 120.400 0.037 0.000 2.731 141 K HA 0.411 4.731 4.320 -0.000 0.000 0.257 141 K C -1.421 175.192 176.600 0.021 0.000 1.032 141 K CA -0.350 55.951 56.287 0.023 0.000 0.983 141 K CB 1.828 34.340 32.500 0.021 0.000 1.248 141 K HN 0.473 nan 8.250 nan 0.000 0.484 142 I N 3.194 123.774 120.570 0.017 0.000 2.330 142 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 142 I C -0.893 175.231 176.117 0.011 0.000 1.025 142 I CA -0.601 60.708 61.300 0.015 0.000 1.197 142 I CB 1.040 39.049 38.000 0.015 0.000 1.358 142 I HN 0.405 nan 8.210 nan 0.000 0.467 143 D N 6.657 127.064 120.400 0.011 0.000 2.619 143 D HA 0.464 5.104 4.640 -0.000 0.000 0.241 143 D C -0.347 175.958 176.300 0.009 0.000 1.087 143 D CA -0.465 53.540 54.000 0.008 0.000 0.851 143 D CB 2.562 43.365 40.800 0.006 0.000 1.474 143 D HN 0.297 nan 8.370 nan 0.000 0.478 144 L N 1.578 122.805 121.223 0.007 0.000 2.360 144 L HA 0.363 4.702 4.340 -0.000 0.000 0.276 144 L C 0.113 176.987 176.870 0.006 0.000 1.121 144 L CA -0.433 54.411 54.840 0.007 0.000 0.845 144 L CB 0.662 42.724 42.059 0.005 0.000 1.143 144 L HN 0.300 nan 8.230 nan 0.000 0.452 145 V N 1.467 121.385 119.914 0.008 0.000 3.166 145 V HA 0.358 4.478 4.120 -0.000 0.000 0.317 145 V C 0.505 176.602 176.094 0.006 0.000 1.136 145 V CA -0.689 61.616 62.300 0.007 0.000 1.035 145 V CB 1.643 33.472 31.823 0.010 0.000 1.110 145 V HN 0.803 nan 8.190 nan 0.000 0.450 146 Q N -0.328 119.475 119.800 0.006 0.000 2.437 146 Q HA -0.035 4.305 4.340 -0.000 0.000 0.210 146 Q C 1.197 177.199 176.000 0.004 0.000 0.972 146 Q CA 2.130 57.936 55.803 0.005 0.000 0.903 146 Q CB -0.346 28.394 28.738 0.004 0.000 0.967 146 Q HN 0.895 nan 8.270 nan 0.000 0.486 147 E N -0.654 119.549 120.200 0.006 0.000 2.460 147 E HA 0.381 4.731 4.350 -0.000 0.000 0.200 147 E C 0.404 177.007 176.600 0.006 0.000 1.011 147 E CA 0.253 56.656 56.400 0.006 0.000 0.912 147 E CB 0.990 30.695 29.700 0.009 0.000 0.953 147 E HN 0.469 nan 8.360 nan 0.000 0.494 148 G N 0.602 109.406 108.800 0.007 0.000 2.334 148 G HA2 0.013 3.973 3.960 -0.000 0.000 0.249 148 G HA3 0.013 3.973 3.960 -0.000 0.000 0.249 148 G C -1.974 172.932 174.900 0.009 0.000 1.327 148 G CA -0.965 44.139 45.100 0.007 0.000 0.979 148 G HN 0.022 nan 8.290 nan 0.000 0.471 149 L N 1.320 122.549 121.223 0.010 0.000 2.257 149 L HA 0.784 5.124 4.340 -0.000 0.000 0.290 149 L C 0.656 177.536 176.870 0.016 0.000 1.044 149 L CA -0.550 54.297 54.840 0.012 0.000 0.810 149 L CB 1.047 43.113 42.059 0.011 0.000 1.193 149 L HN 0.665 nan 8.230 nan 0.000 0.425 150 R N 5.729 126.240 120.500 0.018 0.000 2.346 150 R HA 0.623 4.963 4.340 -0.000 0.000 0.311 150 R C -1.303 175.011 176.300 0.025 0.000 0.983 150 R CA -0.523 55.591 56.100 0.023 0.000 0.880 150 R CB 0.748 31.062 30.300 0.022 0.000 1.100 150 R HN 0.745 nan 8.270 nan 0.000 0.453 151 I N 4.032 124.621 120.570 0.031 0.000 2.406 151 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 151 I C -0.390 175.753 176.117 0.043 0.000 0.999 151 I CA -0.674 60.646 61.300 0.034 0.000 1.124 151 I CB 2.074 40.094 38.000 0.033 0.000 1.289 151 I HN 0.490 nan 8.210 nan 0.000 0.441 152 Q N 6.312 126.138 119.800 0.043 0.000 2.337 152 Q HA 0.629 4.969 4.340 -0.000 0.000 0.266 152 Q C -1.048 174.991 176.000 0.065 0.000 1.023 152 Q CA -0.688 55.147 55.803 0.053 0.000 0.829 152 Q CB 3.238 31.998 28.738 0.037 0.000 1.306 152 Q HN 0.565 nan 8.270 nan 0.000 0.449 153 I N 3.922 124.537 120.570 0.076 0.000 2.371 153 I HA 0.309 4.479 4.170 -0.000 0.000 0.282 153 I C -0.435 175.737 176.117 0.091 0.000 1.031 153 I CA -0.564 60.784 61.300 0.081 0.000 1.180 153 I CB 0.670 38.704 38.000 0.056 0.000 1.336 153 I HN 0.378 nan 8.210 nan 0.000 0.467 154 I N 3.906 124.550 120.570 0.123 0.000 2.677 154 I HA 0.316 4.485 4.170 -0.000 0.000 0.305 154 I C 0.097 176.305 176.117 0.153 0.000 0.988 154 I CA -0.286 61.096 61.300 0.135 0.000 1.260 154 I CB 1.197 39.282 38.000 0.142 0.000 1.410 154 I HN 0.437 nan 8.210 nan 0.000 0.523 155 D N 1.773 122.245 120.400 0.120 0.000 2.253 155 D HA 0.490 5.130 4.640 -0.000 0.000 0.249 155 D C -0.040 176.371 176.300 0.186 0.000 1.049 155 D CA 0.053 54.106 54.000 0.088 0.000 0.929 155 D CB 1.375 42.222 40.800 0.078 0.000 1.176 155 D HN 0.620 nan 8.370 nan 0.000 0.437 156 S N 0.236 116.068 115.700 0.221 0.000 2.759 156 S HA 0.278 4.747 4.470 -0.000 0.000 0.310 156 S C 0.565 175.236 174.600 0.118 0.000 1.123 156 S CA -0.751 57.580 58.200 0.218 0.000 0.959 156 S CB 1.434 64.834 63.200 0.334 0.000 1.172 156 S HN 0.383 nan 8.310 nan 0.000 0.539 157 Q N 0.027 119.876 119.800 0.081 0.000 2.451 157 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 157 Q C 0.297 176.328 176.000 0.053 0.000 0.947 157 Q CA 0.514 56.352 55.803 0.058 0.000 0.937 157 Q CB -0.118 28.645 28.738 0.042 0.000 1.025 157 Q HN 0.565 nan 8.270 nan 0.000 0.511 158 N N -0.238 118.496 118.700 0.057 0.000 2.382 158 N HA 0.070 4.810 4.740 -0.000 0.000 0.200 158 N C -0.061 175.479 175.510 0.049 0.000 1.122 158 N CA 0.213 53.287 53.050 0.041 0.000 0.870 158 N CB 0.643 39.142 38.487 0.020 0.000 1.176 158 N HN -0.065 nan 8.380 nan 0.000 0.474 159 R N 1.762 122.299 120.500 0.062 0.000 2.575 159 R HA 0.314 4.654 4.340 -0.000 0.000 0.281 159 R C -2.527 173.826 176.300 0.088 0.000 1.272 159 R CA -1.391 54.737 56.100 0.047 0.000 1.417 159 R CB 1.347 31.597 30.300 -0.083 0.000 1.121 159 R HN 0.084 nan 8.270 nan 0.000 0.583 160 P HA 0.095 nan 4.420 nan 0.000 0.286 160 P C 0.307 177.629 177.300 0.036 0.000 1.261 160 P CA -0.451 62.698 63.100 0.081 0.000 0.821 160 P CB 1.266 33.013 31.700 0.078 0.000 1.013 161 M N 0.858 120.425 119.600 -0.056 0.000 2.394 161 M HA 0.109 4.589 4.480 -0.000 0.000 0.264 161 M C 0.336 176.260 176.300 -0.628 0.000 1.073 161 M CA 1.153 56.253 55.300 -0.334 0.000 1.111 161 M CB -0.975 31.447 32.600 -0.297 0.000 1.401 161 M HN 0.289 nan 8.290 nan 0.000 0.448 162 F N -0.222 119.662 119.950 -0.109 0.000 2.577 162 F HA 0.402 4.929 4.527 -0.000 0.000 0.318 162 F C 0.630 176.384 175.800 -0.076 0.000 1.065 162 F CA -1.361 56.579 58.000 -0.100 0.000 0.929 162 F CB 1.118 40.081 39.000 -0.063 0.000 1.237 162 F HN -0.263 nan 8.300 nan 0.000 0.468 163 K N 1.148 121.611 120.400 0.104 0.000 2.436 163 K HA 0.095 4.415 4.320 -0.000 0.000 0.275 163 K C -0.351 176.285 176.600 0.059 0.000 0.999 163 K CA -0.066 56.250 56.287 0.049 0.000 0.980 163 K CB 0.517 33.030 32.500 0.022 0.000 0.919 163 K HN 0.730 nan 8.250 nan 0.000 0.484 164 T N 2.887 117.457 114.554 0.028 0.000 2.765 164 T HA 0.022 4.372 4.350 -0.000 0.000 0.275 164 T C 1.123 175.810 174.700 -0.021 0.000 1.007 164 T CA 1.119 63.219 62.100 0.001 0.000 1.175 164 T CB -0.039 68.818 68.868 -0.018 0.000 0.993 164 T HN 0.877 nan 8.240 nan 0.000 0.510 165 G N 2.598 111.379 108.800 -0.032 0.000 2.184 165 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 165 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 165 G C 0.377 175.275 174.900 -0.004 0.000 0.975 165 G CA 0.408 45.488 45.100 -0.034 0.000 0.642 165 G HN 0.982 nan 8.290 nan 0.000 0.536 166 S N -0.985 114.716 115.700 0.002 0.000 2.718 166 S HA 0.801 5.271 4.470 -0.000 0.000 0.300 166 S C 1.017 175.615 174.600 -0.004 0.000 1.117 166 S CA 0.559 58.761 58.200 0.003 0.000 1.002 166 S CB 1.723 64.932 63.200 0.015 0.000 1.092 166 S HN 1.527 nan 8.310 nan 0.000 0.542 167 A N 1.309 124.124 122.820 -0.009 0.000 2.470 167 A HA 0.398 4.717 4.320 -0.000 0.000 0.251 167 A C 0.084 177.783 177.584 0.191 0.000 1.245 167 A CA -0.250 51.726 52.037 -0.102 0.000 0.932 167 A CB -0.091 18.851 19.000 -0.096 0.000 1.037 167 A HN 0.774 nan 8.150 nan 0.000 0.522 168 E N 0.893 121.226 120.200 0.222 0.000 2.200 168 E HA 0.365 4.715 4.350 -0.000 0.000 0.283 168 E C -0.055 176.662 176.600 0.195 0.000 1.015 168 E CA -0.609 55.906 56.400 0.191 0.000 0.819 168 E CB 1.987 31.726 29.700 0.065 0.000 1.081 168 E HN 0.335 nan 8.360 nan 0.000 0.397 169 V N 0.800 120.734 119.914 0.032 0.000 2.963 169 V HA 0.139 4.258 4.120 -0.000 0.000 0.306 169 V C 0.397 176.297 176.094 -0.324 0.000 1.077 169 V CA -0.488 61.612 62.300 -0.334 0.000 1.124 169 V CB 0.910 32.511 31.823 -0.370 0.000 0.987 169 V HN 0.529 nan 8.190 nan 0.000 0.487 170 E N 4.025 123.906 120.200 -0.532 0.000 2.319 170 E HA 0.322 4.671 4.350 -0.000 0.000 0.268 170 E C -1.685 174.556 176.600 -0.598 0.000 1.050 170 E CA -2.288 53.756 56.400 -0.594 0.000 0.878 170 E CB 1.417 30.521 29.700 -0.993 0.000 1.066 170 E HN 0.533 nan 8.360 nan 0.000 0.406 171 P HA -0.230 nan 4.420 nan 0.000 0.219 171 P C 1.095 178.308 177.300 -0.145 0.000 1.158 171 P CA 1.976 64.976 63.100 -0.167 0.000 0.895 171 P CB -0.165 31.534 31.700 -0.002 0.000 0.792 172 Y N -3.565 116.684 120.300 -0.085 0.000 2.293 172 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 172 Y C 2.303 178.136 175.900 -0.112 0.000 1.137 172 Y CA 0.554 58.605 58.100 -0.081 0.000 1.202 172 Y CB -1.673 36.745 38.460 -0.070 0.000 0.990 172 Y HN -0.149 nan 8.280 nan 0.000 0.537 173 M N 1.313 120.655 119.600 -0.429 0.000 2.117 173 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 173 M C 2.356 178.520 176.300 -0.226 0.000 1.065 173 M CA 1.479 56.572 55.300 -0.345 0.000 1.114 173 M CB -0.851 31.384 32.600 -0.609 0.000 1.361 173 M HN 0.429 nan 8.290 nan 0.000 0.408 174 R N 0.049 120.412 120.500 -0.228 0.000 2.105 174 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 174 R C 1.545 177.803 176.300 -0.070 0.000 1.135 174 R CA 1.818 57.837 56.100 -0.135 0.000 0.967 174 R CB -0.095 30.131 30.300 -0.123 0.000 0.861 174 R HN 0.378 nan 8.270 nan 0.000 0.442 175 D N 0.366 120.740 120.400 -0.044 0.000 2.084 175 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 175 D C 2.017 178.317 176.300 0.000 0.000 0.985 175 D CA 1.328 55.325 54.000 -0.005 0.000 0.826 175 D CB -0.258 40.559 40.800 0.028 0.000 0.978 175 D HN 0.279 nan 8.370 nan 0.000 0.456 176 I N 0.943 121.517 120.570 0.007 0.000 2.118 176 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 176 I C 2.569 178.686 176.117 0.001 0.000 1.070 176 I CA 0.963 62.271 61.300 0.013 0.000 1.327 176 I CB -0.329 37.684 38.000 0.021 0.000 1.034 176 I HN -0.030 nan 8.210 nan 0.000 0.405 177 L N 0.146 121.358 121.223 -0.018 0.000 1.970 177 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 177 L C 2.770 179.637 176.870 -0.005 0.000 1.071 177 L CA 1.603 56.436 54.840 -0.012 0.000 0.751 177 L CB -0.587 41.457 42.059 -0.026 0.000 0.889 177 L HN 0.148 nan 8.230 nan 0.000 0.432 178 R N -0.323 120.171 120.500 -0.010 0.000 2.193 178 R HA -0.092 4.247 4.340 -0.000 0.000 0.229 178 R C 2.219 178.519 176.300 0.000 0.000 1.110 178 R CA 1.024 57.121 56.100 -0.005 0.000 0.988 178 R CB -0.400 29.895 30.300 -0.009 0.000 0.871 178 R HN 0.396 nan 8.270 nan 0.000 0.458 179 A N 1.910 124.732 122.820 0.003 0.000 1.898 179 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 179 A C 2.167 179.756 177.584 0.008 0.000 1.183 179 A CA 0.886 52.927 52.037 0.006 0.000 0.622 179 A CB -0.354 18.652 19.000 0.010 0.000 0.824 179 A HN 0.394 nan 8.150 nan 0.000 0.444 180 I N -3.077 117.499 120.570 0.009 0.000 2.928 180 I HA 0.120 4.290 4.170 -0.000 0.000 0.266 180 I C 2.208 178.331 176.117 0.010 0.000 1.234 180 I CA 0.931 62.238 61.300 0.011 0.000 1.483 180 I CB -0.381 37.628 38.000 0.015 0.000 1.097 180 I HN 0.157 nan 8.210 nan 0.000 0.455 181 A N 2.504 125.329 122.820 0.008 0.000 1.865 181 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 181 A C 0.385 177.973 177.584 0.008 0.000 1.191 181 A CA 1.772 53.814 52.037 0.008 0.000 0.623 181 A CB -1.976 17.028 19.000 0.007 0.000 0.826 181 A HN 0.377 nan 8.150 nan 0.000 0.444 182 P HA -0.151 nan 4.420 nan 0.000 0.215 182 P C 1.656 178.960 177.300 0.006 0.000 1.157 182 P CA 1.767 64.870 63.100 0.006 0.000 0.874 182 P CB -0.212 31.491 31.700 0.005 0.000 0.790 183 V N -0.130 119.788 119.914 0.007 0.000 2.214 183 V HA -0.290 3.830 4.120 -0.000 0.000 0.244 183 V C 2.502 178.601 176.094 0.008 0.000 1.045 183 V CA 2.010 64.314 62.300 0.007 0.000 0.993 183 V CB -1.678 30.150 31.823 0.008 0.000 0.633 183 V HN 0.024 nan 8.190 nan 0.000 0.449 184 L N 0.473 121.701 121.223 0.009 0.000 2.113 184 L HA -0.319 4.021 4.340 -0.000 0.000 0.221 184 L C 2.433 179.308 176.870 0.008 0.000 1.084 184 L CA 2.176 57.021 54.840 0.009 0.000 0.787 184 L CB -0.995 41.070 42.059 0.011 0.000 0.893 184 L HN 0.430 nan 8.230 nan 0.000 0.440 185 N N 0.522 119.227 118.700 0.008 0.000 2.443 185 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 185 N C 1.668 177.181 175.510 0.006 0.000 1.037 185 N CA 1.182 54.236 53.050 0.007 0.000 0.896 185 N CB -0.218 38.273 38.487 0.007 0.000 0.959 185 N HN 0.362 nan 8.380 nan 0.000 0.442 186 G N -0.048 108.755 108.800 0.006 0.000 2.776 186 G HA2 0.088 4.048 3.960 -0.000 0.000 0.209 186 G HA3 0.088 4.048 3.960 -0.000 0.000 0.209 186 G C 0.694 175.597 174.900 0.005 0.000 1.145 186 G CA 0.277 45.380 45.100 0.005 0.000 0.791 186 G HN 0.450 nan 8.290 nan 0.000 0.530 187 I N -4.776 115.797 120.570 0.005 0.000 2.730 187 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 187 I C -2.269 173.851 176.117 0.004 0.000 1.089 187 I CA -2.707 58.596 61.300 0.005 0.000 1.041 187 I CB 2.314 40.317 38.000 0.004 0.000 1.235 187 I HN -0.226 nan 8.210 nan 0.000 0.423 188 P HA -0.139 nan 4.420 nan 0.000 0.217 188 P C -0.177 177.124 177.300 0.001 0.000 1.148 188 P CA 1.368 64.470 63.100 0.003 0.000 0.834 188 P CB -0.181 31.520 31.700 0.002 0.000 0.783 189 N N 0.293 118.993 118.700 0.001 0.000 2.292 189 N HA 0.003 4.743 4.740 -0.000 0.000 0.258 189 N C 0.347 175.858 175.510 0.001 0.000 1.261 189 N CA 0.484 53.533 53.050 -0.000 0.000 0.845 189 N CB 0.180 38.667 38.487 0.001 0.000 1.064 189 N HN 0.067 nan 8.380 nan 0.000 0.471 190 R N 1.515 122.014 120.500 -0.002 0.000 2.607 190 R HA 0.597 4.937 4.340 -0.000 0.000 0.261 190 R C -0.246 176.056 176.300 0.004 0.000 1.051 190 R CA -0.639 55.461 56.100 -0.000 0.000 1.110 190 R CB 1.045 31.342 30.300 -0.005 0.000 1.158 190 R HN 0.462 nan 8.270 nan 0.000 0.543 191 I N -0.584 119.990 120.570 0.007 0.000 2.693 191 I HA 0.300 4.470 4.170 -0.000 0.000 0.303 191 I C -0.394 175.732 176.117 0.014 0.000 1.025 191 I CA -0.617 60.690 61.300 0.013 0.000 1.086 191 I CB 2.210 40.220 38.000 0.016 0.000 1.268 191 I HN 0.368 nan 8.210 nan 0.000 0.440 192 S N 5.503 121.214 115.700 0.019 0.000 2.659 192 S HA 0.598 5.067 4.470 -0.000 0.000 0.312 192 S C -1.015 173.602 174.600 0.028 0.000 1.114 192 S CA -0.545 57.668 58.200 0.022 0.000 1.063 192 S CB 0.588 63.801 63.200 0.023 0.000 0.996 192 S HN 0.461 nan 8.310 nan 0.000 0.478 193 L N 4.483 125.721 121.223 0.025 0.000 2.265 193 L HA 0.740 5.080 4.340 -0.000 0.000 0.289 193 L C 0.099 176.979 176.870 0.017 0.000 1.033 193 L CA -0.396 54.462 54.840 0.030 0.000 0.814 193 L CB 1.321 43.398 42.059 0.030 0.000 1.203 193 L HN 0.789 nan 8.230 nan 0.000 0.423 194 A N 2.933 125.768 122.820 0.024 0.000 2.342 194 A HA 0.833 5.153 4.320 -0.000 0.000 0.323 194 A C -0.096 177.452 177.584 -0.060 0.000 1.125 194 A CA -0.394 51.623 52.037 -0.033 0.000 0.785 194 A CB 1.479 20.475 19.000 -0.008 0.000 1.221 194 A HN 0.687 nan 8.150 nan 0.000 0.463 195 G N 1.026 109.715 108.800 -0.185 0.000 2.415 195 G HA2 0.597 4.557 3.960 -0.000 0.000 0.327 195 G HA3 0.597 4.557 3.960 -0.000 0.000 0.327 195 G C -0.921 173.746 174.900 -0.389 0.000 1.182 195 G CA -0.343 44.652 45.100 -0.175 0.000 0.924 195 G HN 0.723 nan 8.290 nan 0.000 0.470 196 H N 1.399 120.427 119.070 -0.071 0.000 2.708 196 H HA 0.318 4.874 4.556 -0.000 0.000 0.320 196 H C 0.190 175.450 175.328 -0.114 0.000 0.991 196 H CA -0.363 55.628 56.048 -0.095 0.000 1.243 196 H CB 1.657 31.388 29.762 -0.052 0.000 1.446 196 H HN 0.667 nan 8.280 nan 0.000 0.502 197 T N -0.012 114.476 114.554 -0.109 0.000 2.847 197 T HA 0.117 4.467 4.350 -0.000 0.000 0.279 197 T C 0.260 174.915 174.700 -0.075 0.000 0.984 197 T CA -0.914 61.112 62.100 -0.123 0.000 0.988 197 T CB 1.761 70.499 68.868 -0.217 0.000 1.040 197 T HN 0.386 nan 8.240 nan 0.000 0.528 198 D N -0.335 120.028 120.400 -0.061 0.000 2.256 198 D HA 0.258 4.898 4.640 -0.000 0.000 0.240 198 D C 0.489 176.774 176.300 -0.024 0.000 1.062 198 D CA -0.627 53.358 54.000 -0.024 0.000 0.832 198 D CB 1.372 42.170 40.800 -0.004 0.000 1.135 198 D HN 0.431 nan 8.370 nan 0.000 0.484 199 D N 2.398 122.799 120.400 0.002 0.000 2.269 199 D HA -0.186 4.454 4.640 -0.000 0.000 0.191 199 D C 0.558 176.927 176.300 0.114 0.000 1.007 199 D CA 1.399 55.422 54.000 0.038 0.000 0.855 199 D CB -0.102 40.739 40.800 0.070 0.000 0.979 199 D HN 0.420 nan 8.370 nan 0.000 0.452 206 E N -0.383 119.870 120.200 0.088 0.000 2.555 206 E HA 0.194 4.544 4.350 -0.000 0.000 0.209 206 E C 1.600 178.246 176.600 0.076 0.000 0.847 206 E CA 0.066 56.516 56.400 0.083 0.000 1.438 206 E CB 0.735 30.484 29.700 0.082 0.000 1.420 206 E HN 0.259 nan 8.360 nan 0.000 0.755 207 K N -0.174 120.267 120.400 0.068 0.000 2.242 207 K HA 0.093 4.413 4.320 -0.000 0.000 0.200 207 K C 1.666 178.302 176.600 0.061 0.000 1.050 207 K CA 0.871 57.191 56.287 0.056 0.000 0.981 207 K CB 0.387 32.914 32.500 0.046 0.000 0.795 207 K HN 0.072 nan 8.250 nan 0.000 0.477 208 G N -0.374 108.476 108.800 0.083 0.000 2.695 208 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.219 208 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.219 208 G C -0.532 174.459 174.900 0.152 0.000 1.295 208 G CA 0.081 45.244 45.100 0.105 0.000 0.882 208 G HN 0.211 nan 8.290 nan 0.000 0.570 209 Y N 1.972 122.288 120.300 0.027 0.000 2.331 209 Y HA 0.521 5.071 4.550 -0.000 0.000 0.338 209 Y C 0.240 176.160 175.900 0.033 0.000 0.976 209 Y CA -0.873 57.241 58.100 0.024 0.000 1.137 209 Y CB 1.498 39.961 38.460 0.004 0.000 1.172 209 Y HN 0.384 nan 8.280 nan 0.000 0.478 210 S N 2.738 118.270 115.700 -0.281 0.000 2.751 210 S HA 0.361 4.831 4.470 -0.000 0.000 0.310 210 S C 0.268 174.693 174.600 -0.292 0.000 1.128 210 S CA -0.950 57.160 58.200 -0.149 0.000 0.931 210 S CB 1.258 64.488 63.200 0.050 0.000 1.177 210 S HN 0.708 nan 8.310 nan 0.000 0.530 211 N N -0.110 118.444 118.700 -0.244 0.000 2.519 211 N HA -0.008 4.732 4.740 -0.000 0.000 0.186 211 N C 0.793 176.041 175.510 -0.436 0.000 1.062 211 N CA 0.829 53.670 53.050 -0.349 0.000 0.910 211 N CB -0.488 37.772 38.487 -0.379 0.000 0.958 211 N HN 0.729 nan 8.380 nan 0.000 0.445 212 W N 1.268 122.450 121.300 -0.198 0.000 2.409 212 W HA -0.029 4.631 4.660 -0.000 0.000 0.299 212 W C 2.125 178.503 176.519 -0.235 0.000 1.203 212 W CA 0.246 57.484 57.345 -0.179 0.000 1.298 212 W CB -0.033 29.343 29.460 -0.140 0.000 1.127 212 W HN 0.024 nan 8.180 nan 0.000 0.528 213 E N 0.040 120.143 120.200 -0.163 0.000 2.072 213 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 213 E C 1.962 178.369 176.600 -0.322 0.000 0.982 213 E CA 0.897 57.110 56.400 -0.311 0.000 0.803 213 E CB -0.812 28.488 29.700 -0.666 0.000 0.755 213 E HN 0.058 nan 8.360 nan 0.000 0.453 214 L N 0.861 121.820 121.223 -0.440 0.000 1.994 214 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 214 L C 2.156 178.896 176.870 -0.216 0.000 1.071 214 L CA 2.272 56.982 54.840 -0.217 0.000 0.745 214 L CB -0.941 41.017 42.059 -0.168 0.000 0.892 214 L HN 0.219 nan 8.230 nan 0.000 0.431 215 S N -0.434 115.124 115.700 -0.237 0.000 2.356 215 S HA -0.171 4.299 4.470 -0.000 0.000 0.223 215 S C 2.139 176.633 174.600 -0.177 0.000 1.032 215 S CA 1.023 59.082 58.200 -0.234 0.000 1.005 215 S CB -1.246 61.789 63.200 -0.276 0.000 0.867 215 S HN 0.520 nan 8.310 nan 0.000 0.449 216 A N 2.387 125.141 122.820 -0.110 0.000 1.933 216 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 216 A C 1.942 179.482 177.584 -0.072 0.000 1.175 216 A CA 1.692 53.691 52.037 -0.063 0.000 0.628 216 A CB -0.897 18.095 19.000 -0.013 0.000 0.814 216 A HN 0.501 nan 8.150 nan 0.000 0.444 217 D N -0.444 119.906 120.400 -0.083 0.000 2.178 217 D HA -0.103 4.536 4.640 -0.000 0.000 0.201 217 D C 2.122 178.338 176.300 -0.139 0.000 0.980 217 D CA 0.982 54.944 54.000 -0.064 0.000 0.842 217 D CB -0.309 40.491 40.800 -0.001 0.000 0.948 217 D HN 0.471 nan 8.370 nan 0.000 0.472 218 R N 0.501 120.825 120.500 -0.294 0.000 2.148 218 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 218 R C 2.199 178.406 176.300 -0.155 0.000 1.088 218 R CA 0.811 56.588 56.100 -0.539 0.000 0.985 218 R CB -0.078 29.592 30.300 -1.050 0.000 0.880 218 R HN 0.070 nan 8.270 nan 0.000 0.451 219 A N 1.670 124.429 122.820 -0.102 0.000 1.902 219 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 219 A C 1.796 179.391 177.584 0.017 0.000 1.181 219 A CA 1.363 53.388 52.037 -0.020 0.000 0.623 219 A CB -0.336 18.642 19.000 -0.037 0.000 0.818 219 A HN 0.210 nan 8.150 nan 0.000 0.443 220 N N 0.087 118.789 118.700 0.003 0.000 2.250 220 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 220 N C 1.928 177.467 175.510 0.048 0.000 1.017 220 N CA 1.322 54.385 53.050 0.022 0.000 0.866 220 N CB -0.456 38.038 38.487 0.012 0.000 0.985 220 N HN 0.430 nan 8.380 nan 0.000 0.429 221 A N 0.584 123.445 122.820 0.067 0.000 1.940 221 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 221 A C 2.492 180.166 177.584 0.150 0.000 1.176 221 A CA 1.679 53.792 52.037 0.127 0.000 0.631 221 A CB -0.573 18.560 19.000 0.222 0.000 0.814 221 A HN 0.244 nan 8.150 nan 0.000 0.446 222 S N -0.891 114.920 115.700 0.184 0.000 2.355 222 S HA -0.146 4.324 4.470 -0.000 0.000 0.222 222 S C 2.089 176.732 174.600 0.072 0.000 1.031 222 S CA 1.184 59.468 58.200 0.141 0.000 0.993 222 S CB -0.362 62.939 63.200 0.169 0.000 0.859 222 S HN 0.681 nan 8.310 nan 0.000 0.453 223 R N 1.263 121.800 120.500 0.061 0.000 2.127 223 R HA -0.032 4.307 4.340 -0.000 0.000 0.238 223 R C 2.125 178.443 176.300 0.031 0.000 1.134 223 R CA 1.221 57.344 56.100 0.039 0.000 0.975 223 R CB -0.098 30.221 30.300 0.031 0.000 0.865 223 R HN 0.289 nan 8.270 nan 0.000 0.447 224 R N -0.331 120.190 120.500 0.035 0.000 2.236 224 R HA -0.005 4.335 4.340 -0.000 0.000 0.208 224 R C 1.821 178.132 176.300 0.019 0.000 1.036 224 R CA 0.569 56.684 56.100 0.025 0.000 1.001 224 R CB 0.154 30.471 30.300 0.027 0.000 0.896 224 R HN 0.225 nan 8.270 nan 0.000 0.464 225 E N 0.826 121.038 120.200 0.020 0.000 2.076 225 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 225 E C 2.071 178.673 176.600 0.003 0.000 0.979 225 E CA 0.748 57.150 56.400 0.003 0.000 0.807 225 E CB -0.004 29.689 29.700 -0.011 0.000 0.761 225 E HN 0.290 nan 8.360 nan 0.000 0.454 226 L N 0.376 121.606 121.223 0.011 0.000 1.976 226 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 226 L C 2.567 179.443 176.870 0.009 0.000 1.071 226 L CA 0.899 55.746 54.840 0.011 0.000 0.746 226 L CB -0.685 41.384 42.059 0.017 0.000 0.890 226 L HN -0.027 nan 8.230 nan 0.000 0.432 227 V N 0.185 120.106 119.914 0.012 0.000 2.453 227 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 227 V C 2.481 178.579 176.094 0.007 0.000 1.068 227 V CA 1.939 64.245 62.300 0.010 0.000 1.070 227 V CB -0.707 31.122 31.823 0.012 0.000 0.664 227 V HN 0.529 nan 8.190 nan 0.000 0.461 228 A N -0.437 122.387 122.820 0.005 0.000 2.147 228 A HA 0.258 4.578 4.320 -0.000 0.000 0.211 228 A C 2.051 179.635 177.584 0.001 0.000 1.160 228 A CA 0.884 52.922 52.037 0.003 0.000 0.781 228 A CB -0.289 18.712 19.000 0.001 0.000 0.842 228 A HN 0.534 nan 8.150 nan 0.000 0.475 229 G N -1.399 107.401 108.800 0.001 0.000 3.262 229 G HA2 0.392 4.352 3.960 -0.000 0.000 0.228 229 G HA3 0.392 4.352 3.960 -0.000 0.000 0.228 229 G C 1.048 175.949 174.900 0.003 0.000 1.197 229 G CA 0.410 45.510 45.100 0.000 0.000 0.819 229 G HN 1.481 nan 8.290 nan 0.000 0.531 230 G N -0.644 108.158 108.800 0.003 0.000 2.175 230 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 230 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 230 G C 0.441 175.344 174.900 0.005 0.000 0.982 230 G CA 0.188 45.291 45.100 0.004 0.000 0.641 230 G HN 0.715 nan 8.290 nan 0.000 0.527 231 L N 1.140 122.367 121.223 0.006 0.000 2.482 231 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 231 L C 0.933 177.808 176.870 0.008 0.000 1.228 231 L CA 0.287 55.131 54.840 0.008 0.000 0.827 231 L CB 0.494 42.559 42.059 0.010 0.000 1.099 231 L HN 0.318 nan 8.230 nan 0.000 0.494 232 D N 1.052 121.456 120.400 0.008 0.000 2.363 232 D HA 0.054 4.693 4.640 -0.000 0.000 0.240 232 D C -0.751 175.554 176.300 0.008 0.000 1.236 232 D CA 0.104 54.108 54.000 0.007 0.000 0.927 232 D CB 0.425 41.230 40.800 0.007 0.000 1.150 232 D HN 0.631 nan 8.370 nan 0.000 0.458 233 N N 0.300 119.005 118.700 0.008 0.000 2.546 233 N HA 0.497 5.237 4.740 -0.000 0.000 0.238 233 N C 0.187 175.702 175.510 0.008 0.000 0.984 233 N CA -0.538 52.516 53.050 0.008 0.000 0.935 233 N CB 1.650 40.142 38.487 0.007 0.000 1.122 233 N HN 0.561 nan 8.380 nan 0.000 0.510 234 G N 1.271 110.076 108.800 0.009 0.000 2.175 234 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.182 234 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.182 234 G C 0.807 175.712 174.900 0.008 0.000 1.003 234 G CA 0.063 45.168 45.100 0.009 0.000 0.666 234 G HN 0.535 nan 8.290 nan 0.000 0.506 235 K N 0.371 120.776 120.400 0.008 0.000 2.076 235 K HA 0.348 4.668 4.320 -0.000 0.000 0.204 235 K C 1.212 177.817 176.600 0.009 0.000 1.051 235 K CA 1.113 57.404 56.287 0.008 0.000 0.949 235 K CB 0.079 32.584 32.500 0.009 0.000 0.726 235 K HN 0.256 nan 8.250 nan 0.000 0.443 236 V N 3.126 123.047 119.914 0.011 0.000 2.508 236 V HA 0.026 4.146 4.120 -0.000 0.000 0.281 236 V C 1.262 177.362 176.094 0.010 0.000 1.041 236 V CA 0.039 62.346 62.300 0.012 0.000 1.016 236 V CB 1.323 33.155 31.823 0.015 0.000 0.984 236 V HN 0.347 nan 8.190 nan 0.000 0.478 237 L N 5.338 126.566 121.223 0.009 0.000 2.249 237 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 237 L C 1.051 177.927 176.870 0.010 0.000 1.090 237 L CA 0.836 55.680 54.840 0.007 0.000 0.802 237 L CB 0.090 42.151 42.059 0.003 0.000 0.947 237 L HN 0.867 nan 8.230 nan 0.000 0.453 238 R N -1.087 119.421 120.500 0.012 0.000 2.709 238 R HA 0.484 4.824 4.340 -0.000 0.000 0.270 238 R C -1.606 174.702 176.300 0.012 0.000 1.038 238 R CA -0.748 55.360 56.100 0.013 0.000 0.872 238 R CB 1.265 31.575 30.300 0.015 0.000 1.259 238 R HN -0.184 nan 8.270 nan 0.000 0.473 239 V N -0.636 119.284 119.914 0.009 0.000 2.680 239 V HA 0.870 4.990 4.120 -0.000 0.000 0.309 239 V C -0.691 175.403 176.094 0.000 0.000 1.052 239 V CA -0.780 61.523 62.300 0.005 0.000 0.908 239 V CB 1.859 33.684 31.823 0.003 0.000 1.001 239 V HN 0.555 nan 8.190 nan 0.000 0.431 240 V N 2.950 122.857 119.914 -0.012 0.000 2.656 240 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 240 V C 0.647 176.705 176.094 -0.059 0.000 1.051 240 V CA 0.090 62.379 62.300 -0.019 0.000 0.893 240 V CB 2.037 33.849 31.823 -0.017 0.000 0.999 240 V HN 1.284 nan 8.190 nan 0.000 0.426 241 G N 3.548 112.339 108.800 -0.017 0.000 2.437 241 G HA2 0.531 4.490 3.960 -0.000 0.000 0.315 241 G HA3 0.531 4.490 3.960 -0.000 0.000 0.315 241 G C 0.172 175.055 174.900 -0.028 0.000 1.210 241 G CA -0.410 44.660 45.100 -0.049 0.000 0.943 241 G HN 0.505 nan 8.290 nan 0.000 0.471 242 M N 1.809 121.248 119.600 -0.269 0.000 2.337 242 M HA 0.296 4.776 4.480 -0.000 0.000 0.256 242 M C 1.664 177.684 176.300 -0.468 0.000 1.075 242 M CA 0.442 55.590 55.300 -0.254 0.000 1.024 242 M CB -0.563 31.783 32.600 -0.422 0.000 1.429 242 M HN 0.877 nan 8.290 nan 0.000 0.497 243 A N 1.288 123.741 122.820 -0.612 0.000 5.479 243 A HA -0.122 4.198 4.320 -0.000 0.000 0.301 243 A C 0.447 177.780 177.584 -0.420 0.000 1.961 243 A CA 1.161 52.734 52.037 -0.773 0.000 0.716 243 A CB -1.776 16.189 19.000 -1.725 0.000 1.266 243 A HN 0.728 nan 8.150 nan 0.000 0.372 244 A N -1.831 120.743 122.820 -0.409 0.000 2.356 244 A HA 0.759 5.079 4.320 -0.000 0.000 0.323 244 A C 0.330 177.839 177.584 -0.124 0.000 1.119 244 A CA 0.620 52.553 52.037 -0.173 0.000 0.790 244 A CB 0.832 19.750 19.000 -0.136 0.000 1.273 244 A HN 1.615 nan 8.150 nan 0.000 0.452 256 A N 2.080 124.924 122.820 0.040 0.000 2.234 256 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 256 A C 2.278 179.891 177.584 0.050 0.000 1.167 256 A CA 1.361 53.428 52.037 0.050 0.000 0.698 256 A CB -1.080 17.959 19.000 0.065 0.000 0.779 256 A HN 0.612 nan 8.150 nan 0.000 0.475 257 I N -1.524 119.066 120.570 0.034 0.000 2.830 257 I HA -0.129 4.041 4.170 -0.000 0.000 0.263 257 I C 0.586 176.704 176.117 0.002 0.000 1.230 257 I CA 1.446 62.759 61.300 0.022 0.000 1.480 257 I CB -1.207 36.798 38.000 0.009 0.000 1.095 257 I HN 0.456 nan 8.210 nan 0.000 0.455 258 N N 1.975 120.676 118.700 0.003 0.000 2.251 258 N HA 0.113 4.853 4.740 -0.000 0.000 0.217 258 N C 0.280 175.807 175.510 0.029 0.000 1.124 258 N CA -0.170 52.872 53.050 -0.014 0.000 0.843 258 N CB 0.596 39.074 38.487 -0.016 0.000 1.024 258 N HN 0.386 nan 8.380 nan 0.000 0.501 259 R N 1.832 122.360 120.500 0.046 0.000 2.790 259 R HA 0.223 4.563 4.340 -0.000 0.000 0.274 259 R C -0.459 175.901 176.300 0.100 0.000 1.334 259 R CA -0.284 55.859 56.100 0.071 0.000 1.543 259 R CB 0.512 30.851 30.300 0.065 0.000 1.154 259 R HN 0.362 nan 8.270 nan 0.000 0.601 260 R N 0.198 120.771 120.500 0.122 0.000 2.837 260 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 260 R C -0.772 175.645 176.300 0.196 0.000 0.993 260 R CA -0.914 55.265 56.100 0.133 0.000 0.931 260 R CB 1.305 31.645 30.300 0.066 0.000 1.206 260 R HN 0.005 nan 8.270 nan 0.000 0.474 261 I N 2.641 123.317 120.570 0.177 0.000 2.330 261 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 261 I C -0.047 176.158 176.117 0.145 0.000 1.001 261 I CA -0.393 61.013 61.300 0.177 0.000 1.193 261 I CB 1.296 39.409 38.000 0.189 0.000 1.345 261 I HN 0.848 nan 8.210 nan 0.000 0.461 262 S N 7.617 123.415 115.700 0.164 0.000 2.429 262 S HA 0.601 5.071 4.470 -0.000 0.000 0.302 262 S C -0.653 174.002 174.600 0.090 0.000 1.115 262 S CA -0.684 57.590 58.200 0.123 0.000 1.095 262 S CB 1.556 64.846 63.200 0.151 0.000 0.987 262 S HN 0.579 nan 8.310 nan 0.000 0.474 263 L N 4.350 125.613 121.223 0.068 0.000 2.295 263 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 263 L C -1.313 175.582 176.870 0.042 0.000 1.018 263 L CA -0.991 53.880 54.840 0.052 0.000 0.841 263 L CB 1.218 43.305 42.059 0.046 0.000 1.218 263 L HN 0.746 nan 8.230 nan 0.000 0.424 264 L N 5.939 127.185 121.223 0.038 0.000 2.265 264 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 264 L C -0.511 176.372 176.870 0.022 0.000 1.033 264 L CA -0.196 54.662 54.840 0.030 0.000 0.814 264 L CB 1.634 43.712 42.059 0.032 0.000 1.203 264 L HN 0.248 nan 8.230 nan 0.000 0.423 265 V N 6.801 126.725 119.914 0.018 0.000 2.389 265 V HA 0.227 4.346 4.120 -0.000 0.000 0.264 265 V C 0.368 176.467 176.094 0.009 0.000 1.049 265 V CA -0.479 61.829 62.300 0.013 0.000 0.932 265 V CB 0.537 32.367 31.823 0.012 0.000 1.011 265 V HN 0.542 nan 8.190 nan 0.000 0.475 266 L N 5.628 126.854 121.223 0.006 0.000 2.331 266 L HA 0.334 4.673 4.340 -0.000 0.000 0.278 266 L C 0.714 177.582 176.870 -0.004 0.000 1.106 266 L CA -0.236 54.604 54.840 0.001 0.000 0.824 266 L CB 0.618 42.674 42.059 -0.004 0.000 1.142 266 L HN 0.825 nan 8.230 nan 0.000 0.443 267 N N 2.007 120.705 118.700 -0.004 0.000 2.408 267 N HA 0.102 4.842 4.740 -0.000 0.000 0.260 267 N C 0.537 176.040 175.510 -0.013 0.000 1.242 267 N CA -0.644 52.403 53.050 -0.006 0.000 0.959 267 N CB 0.575 39.061 38.487 -0.003 0.000 1.201 267 N HN 0.279 nan 8.380 nan 0.000 0.511 268 K N -0.326 120.065 120.400 -0.013 0.000 2.211 268 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 268 K C 1.163 177.747 176.600 -0.027 0.000 1.047 268 K CA 1.389 57.663 56.287 -0.022 0.000 0.935 268 K CB -0.113 32.378 32.500 -0.014 0.000 0.728 268 K HN 0.611 nan 8.250 nan 0.000 0.452 269 Q N -1.047 118.742 119.800 -0.017 0.000 2.354 269 Q HA 0.175 4.515 4.340 -0.000 0.000 0.203 269 Q C 1.663 177.650 176.000 -0.020 0.000 0.933 269 Q CA 0.892 56.684 55.803 -0.017 0.000 0.901 269 Q CB 0.162 28.895 28.738 -0.009 0.000 1.007 269 Q HN 0.269 nan 8.270 nan 0.000 0.495 270 A N 0.690 123.500 122.820 -0.017 0.000 1.898 270 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 270 A C 1.914 179.485 177.584 -0.021 0.000 1.183 270 A CA 1.495 53.523 52.037 -0.014 0.000 0.622 270 A CB -0.382 18.615 19.000 -0.006 0.000 0.824 270 A HN 0.459 nan 8.150 nan 0.000 0.444 271 E N -1.121 119.060 120.200 -0.032 0.000 2.285 271 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 271 E C 1.680 178.226 176.600 -0.089 0.000 0.997 271 E CA 0.711 57.081 56.400 -0.049 0.000 0.845 271 E CB -0.107 29.563 29.700 -0.051 0.000 0.782 271 E HN 0.432 nan 8.360 nan 0.000 0.491 272 Q N 0.212 119.958 119.800 -0.090 0.000 2.187 272 Q HA 0.077 4.417 4.340 -0.000 0.000 0.199 272 Q C 2.006 177.972 176.000 -0.057 0.000 0.957 272 Q CA 1.305 57.035 55.803 -0.121 0.000 0.857 272 Q CB 0.055 28.752 28.738 -0.070 0.000 0.929 272 Q HN 0.438 nan 8.270 nan 0.000 0.453 273 A N 0.408 123.204 122.820 -0.039 0.000 1.929 273 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 273 A C 2.093 179.662 177.584 -0.025 0.000 1.176 273 A CA 0.712 52.724 52.037 -0.042 0.000 0.628 273 A CB -0.444 18.533 19.000 -0.038 0.000 0.816 273 A HN 0.298 nan 8.150 nan 0.000 0.444 274 I N -0.205 120.364 120.570 -0.001 0.000 2.315 274 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 274 I C 1.880 178.055 176.117 0.096 0.000 1.117 274 I CA 0.998 62.323 61.300 0.041 0.000 1.404 274 I CB -0.269 37.743 38.000 0.021 0.000 1.071 274 I HN 0.252 nan 8.210 nan 0.000 0.419 275 L N -0.759 120.494 121.223 0.050 0.000 2.478 275 L HA -0.052 4.288 4.340 -0.000 0.000 0.223 275 L C 1.110 178.154 176.870 0.289 0.000 1.140 275 L CA 0.632 55.531 54.840 0.098 0.000 0.842 275 L CB -0.604 41.403 42.059 -0.086 0.000 0.953 275 L HN 0.338 nan 8.230 nan 0.000 0.452 276 H N -3.107 116.012 119.070 0.081 0.000 3.863 276 H HA -0.190 4.366 4.556 -0.000 0.000 0.160 276 H C 0.651 176.072 175.328 0.155 0.000 0.870 276 H CA 0.640 56.746 56.048 0.097 0.000 1.247 276 H CB -1.347 28.460 29.762 0.076 0.000 0.921 276 H HN 0.384 nan 8.280 nan 0.000 0.421 277 H N 0.000 119.123 119.070 0.088 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 277 H CA 0.000 56.078 56.048 0.049 0.000 1.023 277 H CB 0.000 29.780 29.762 0.031 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496