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 2ho0_1_A DATA FIRST_RESID 98 DATA SEQUENCE SHMYEYPVFS HVQAGMFSPE LRTFTKGDAE RWVSTTKKAS DSAFWLEVEG DATA SEQUENCE NSMTTPXXXX TSFPDGMLIL VDPEQAVEPG DFCIARLGGD EFTFKKLIRD DATA SEQUENCE SGQVFLQPLN PQYPMIPcNE ScSVVGKVIA SQ 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 98 S HA 0.000 nan 4.470 nan 0.000 0.327 98 S C 0.000 174.530 174.600 -0.116 0.000 1.055 98 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 98 S CB 0.000 63.212 63.200 0.021 0.000 0.593 99 H N -0.022 119.042 119.070 -0.010 0.000 2.930 99 H HA 0.663 5.219 4.556 -0.000 0.000 0.371 99 H C -1.237 173.992 175.328 -0.166 0.000 1.169 99 H CA -0.462 55.512 56.048 -0.123 0.000 1.157 99 H CB 1.983 31.625 29.762 -0.199 0.000 1.789 99 H HN 0.798 nan 8.280 nan 0.000 0.547 100 M N 2.274 121.840 119.600 -0.056 0.000 2.598 100 M HA 0.440 4.920 4.480 -0.000 0.000 0.317 100 M C -1.391 174.685 176.300 -0.373 0.000 1.201 100 M CA -0.434 54.831 55.300 -0.059 0.000 0.971 100 M CB 1.394 34.011 32.600 0.028 0.000 1.657 100 M HN 0.446 nan 8.290 nan 0.000 0.470 101 Y N 0.248 120.586 120.300 0.064 0.000 2.630 101 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 101 Y C -0.868 174.984 175.900 -0.080 0.000 1.051 101 Y CA -0.898 57.154 58.100 -0.080 0.000 1.121 101 Y CB 1.617 40.007 38.460 -0.117 0.000 1.299 101 Y HN 0.585 nan 8.280 nan 0.000 0.498 102 E N 0.850 120.959 120.200 -0.152 0.000 2.334 102 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 102 E C -2.180 174.389 176.600 -0.053 0.000 0.899 102 E CA -0.426 55.994 56.400 0.034 0.000 0.813 102 E CB 0.867 30.610 29.700 0.072 0.000 1.318 102 E HN 0.555 nan 8.360 nan 0.000 0.399 103 Y N 2.652 123.250 120.300 0.496 0.000 2.496 103 Y HA 0.490 5.039 4.550 -0.000 0.000 0.331 103 Y C -2.100 174.005 175.900 0.342 0.000 1.140 103 Y CA -2.533 55.796 58.100 0.382 0.000 1.166 103 Y CB 0.835 39.355 38.460 0.100 0.000 1.249 103 Y HN 0.424 nan 8.280 nan 0.000 0.479 104 P HA 0.070 nan 4.420 nan 0.000 0.269 104 P C -1.064 175.989 177.300 -0.412 0.000 1.209 104 P CA -0.092 62.692 63.100 -0.527 0.000 0.776 104 P CB 0.615 31.957 31.700 -0.596 0.000 0.876 105 V N 4.151 123.766 119.914 -0.499 0.000 2.357 105 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 105 V C -0.137 175.847 176.094 -0.184 0.000 1.018 105 V CA -0.270 61.913 62.300 -0.195 0.000 0.841 105 V CB 0.073 31.816 31.823 -0.133 0.000 0.991 105 V HN 0.419 nan 8.190 nan 0.000 0.437 106 F N 1.912 121.896 119.950 0.055 0.000 2.399 106 F HA 0.456 4.983 4.527 -0.000 0.000 0.334 106 F C 1.063 176.932 175.800 0.115 0.000 1.097 106 F CA -0.521 57.452 58.000 -0.045 0.000 1.076 106 F CB 1.759 40.583 39.000 -0.293 0.000 1.162 106 F HN 0.386 nan 8.300 nan 0.000 0.495 107 S N 0.634 116.503 115.700 0.283 0.000 2.610 107 S HA 0.412 4.881 4.470 -0.000 0.000 0.273 107 S C -0.952 173.885 174.600 0.394 0.000 1.274 107 S CA -0.469 57.854 58.200 0.205 0.000 1.023 107 S CB 0.801 64.051 63.200 0.084 0.000 0.962 107 S HN 0.706 nan 8.310 nan 0.000 0.523 108 H N -2.114 117.137 119.070 0.301 0.000 3.064 108 H HA 0.714 5.270 4.556 -0.000 0.000 0.352 108 H C -1.069 174.334 175.328 0.125 0.000 1.260 108 H CA -1.176 55.051 56.048 0.298 0.000 1.160 108 H CB 0.368 30.415 29.762 0.474 0.000 1.879 108 H HN 0.451 nan 8.280 nan 0.000 0.544 109 V N -0.767 119.242 119.914 0.158 0.000 3.141 109 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 109 V C -0.000 176.111 176.094 0.029 0.000 1.157 109 V CA -1.296 61.038 62.300 0.056 0.000 1.041 109 V CB 1.804 33.636 31.823 0.016 0.000 1.071 109 V HN 1.058 nan 8.190 nan 0.000 0.441 110 Q N 0.761 120.563 119.800 0.003 0.000 2.300 110 Q HA 0.400 4.739 4.340 -0.000 0.000 0.280 110 Q C 0.936 176.897 176.000 -0.065 0.000 1.033 110 Q CA 0.536 56.319 55.803 -0.034 0.000 0.903 110 Q CB 1.460 30.182 28.738 -0.027 0.000 1.195 110 Q HN 1.100 nan 8.270 nan 0.000 0.386 111 A N 4.524 127.285 122.820 -0.097 0.000 1.935 111 A HA 0.154 4.473 4.320 -0.000 0.000 0.211 111 A C 0.969 178.513 177.584 -0.067 0.000 1.388 111 A CA 0.855 52.837 52.037 -0.091 0.000 0.600 111 A CB -1.373 17.557 19.000 -0.117 0.000 1.011 111 A HN 0.876 nan 8.150 nan 0.000 0.481 112 G N -2.355 106.414 108.800 -0.052 0.000 2.647 112 G HA2 0.289 4.249 3.960 -0.000 0.000 0.271 112 G HA3 0.289 4.249 3.960 -0.000 0.000 0.271 112 G C 0.725 175.562 174.900 -0.104 0.000 1.300 112 G CA 0.176 45.251 45.100 -0.042 0.000 0.997 112 G HN 0.285 nan 8.290 nan 0.000 0.533 113 M N -0.943 118.542 119.600 -0.191 0.000 2.394 113 M HA 0.258 4.737 4.480 -0.000 0.000 0.266 113 M C 0.939 176.853 176.300 -0.644 0.000 1.098 113 M CA 0.959 55.974 55.300 -0.475 0.000 1.149 113 M CB -0.307 31.863 32.600 -0.716 0.000 1.369 113 M HN 0.464 nan 8.290 nan 0.000 0.450 114 F N -0.800 119.153 119.950 0.005 0.000 2.791 114 F HA 0.255 4.782 4.527 -0.000 0.000 0.308 114 F C 0.667 176.478 175.800 0.018 0.000 1.138 114 F CA -0.233 57.773 58.000 0.009 0.000 1.294 114 F CB 0.020 39.020 39.000 -0.001 0.000 0.975 114 F HN -0.146 nan 8.300 nan 0.000 0.512 115 S N 0.760 116.518 115.700 0.096 0.000 2.383 115 S HA 0.193 4.663 4.470 -0.000 0.000 0.227 115 S C -1.785 172.851 174.600 0.061 0.000 1.261 115 S CA -0.867 57.382 58.200 0.081 0.000 1.262 115 S CB 0.101 63.323 63.200 0.036 0.000 0.992 115 S HN 0.022 nan 8.310 nan 0.000 0.491 116 P HA -0.230 nan 4.420 nan 0.000 0.217 116 P C 1.750 179.093 177.300 0.071 0.000 1.148 116 P CA 1.198 64.361 63.100 0.105 0.000 0.834 116 P CB 0.141 31.956 31.700 0.192 0.000 0.783 117 E N -0.823 119.433 120.200 0.092 0.000 2.107 117 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 117 E C 0.772 177.342 176.600 -0.049 0.000 0.982 117 E CA 0.753 57.169 56.400 0.027 0.000 0.809 117 E CB -1.005 28.738 29.700 0.070 0.000 0.756 117 E HN 0.160 nan 8.360 nan 0.000 0.459 118 L N 2.459 123.646 121.223 -0.060 0.000 2.453 118 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 118 L C 0.578 177.278 176.870 -0.284 0.000 1.182 118 L CA 0.588 55.330 54.840 -0.163 0.000 0.858 118 L CB 0.345 42.342 42.059 -0.102 0.000 1.120 118 L HN 0.098 nan 8.230 nan 0.000 0.474 119 R N 2.055 122.190 120.500 -0.608 0.000 2.808 119 R HA 0.659 4.999 4.340 -0.000 0.000 0.272 119 R C -0.840 174.867 176.300 -0.988 0.000 0.995 119 R CA -0.723 54.897 56.100 -0.800 0.000 0.917 119 R CB 1.934 31.519 30.300 -1.192 0.000 1.217 119 R HN 0.477 nan 8.270 nan 0.000 0.471 120 T N 1.313 115.568 114.554 -0.498 0.000 2.912 120 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 120 T C -0.423 174.330 174.700 0.089 0.000 1.052 120 T CA -0.520 61.438 62.100 -0.237 0.000 0.996 120 T CB 1.101 69.911 68.868 -0.095 0.000 1.070 120 T HN 0.274 nan 8.240 nan 0.000 0.465 121 F N 2.827 122.942 119.950 0.277 0.000 2.529 121 F HA 0.272 4.798 4.527 -0.000 0.000 0.365 121 F C 1.860 177.710 175.800 0.084 0.000 1.102 121 F CA -0.641 57.490 58.000 0.218 0.000 1.271 121 F CB 0.827 39.880 39.000 0.089 0.000 1.120 121 F HN 0.505 nan 8.300 nan 0.000 0.579 122 T N 0.518 115.243 114.554 0.286 0.000 2.882 122 T HA 0.270 4.620 4.350 -0.000 0.000 0.287 122 T C -0.304 174.428 174.700 0.054 0.000 1.014 122 T CA -1.115 61.061 62.100 0.126 0.000 1.049 122 T CB 1.580 70.501 68.868 0.089 0.000 1.001 122 T HN 0.391 nan 8.240 nan 0.000 0.525 123 K N 0.365 120.780 120.400 0.024 0.000 2.237 123 K HA 0.578 4.898 4.320 -0.000 0.000 0.270 123 K C 0.397 176.983 176.600 -0.023 0.000 1.015 123 K CA 0.905 57.186 56.287 -0.011 0.000 0.949 123 K CB 0.130 32.628 32.500 -0.003 0.000 0.976 123 K HN 1.379 nan 8.250 nan 0.000 0.472 124 G N 2.622 111.394 108.800 -0.047 0.000 2.576 124 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 124 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 124 G C -1.324 173.544 174.900 -0.054 0.000 1.242 124 G CA -0.682 44.398 45.100 -0.033 0.000 0.819 124 G HN 0.633 nan 8.290 nan 0.000 0.655 125 D N 0.131 120.523 120.400 -0.013 0.000 2.371 125 D HA 0.533 5.173 4.640 -0.000 0.000 0.242 125 D C 1.049 177.368 176.300 0.031 0.000 1.218 125 D CA 0.879 54.890 54.000 0.020 0.000 0.945 125 D CB 1.229 42.081 40.800 0.087 0.000 1.137 125 D HN 0.965 nan 8.370 nan 0.000 0.464 126 A N 0.275 123.123 122.820 0.046 0.000 2.316 126 A HA 0.263 4.583 4.320 -0.000 0.000 0.284 126 A C 0.768 178.183 177.584 -0.282 0.000 1.115 126 A CA -0.424 51.535 52.037 -0.129 0.000 0.812 126 A CB 0.294 19.130 19.000 -0.274 0.000 1.064 126 A HN 0.671 nan 8.150 nan 0.000 0.489 127 E N 0.499 120.539 120.200 -0.266 0.000 2.660 127 E HA 0.260 4.610 4.350 -0.000 0.000 0.216 127 E C 0.174 176.730 176.600 -0.074 0.000 0.986 127 E CA -0.333 56.040 56.400 -0.045 0.000 1.037 127 E CB 0.347 30.082 29.700 0.059 0.000 1.041 127 E HN 0.527 nan 8.360 nan 0.000 0.480 128 R N 0.815 121.038 120.500 -0.462 0.000 2.538 128 R HA 0.314 4.654 4.340 -0.000 0.000 0.292 128 R C -1.876 174.162 176.300 -0.437 0.000 1.008 128 R CA -0.451 55.519 56.100 -0.217 0.000 0.896 128 R CB 1.279 31.495 30.300 -0.139 0.000 1.187 128 R HN 0.115 nan 8.270 nan 0.000 0.440 129 W N 5.054 126.350 121.300 -0.007 0.000 2.475 129 W HA 0.413 5.073 4.660 -0.000 0.000 0.320 129 W C -0.937 175.559 176.519 -0.038 0.000 1.022 129 W CA -0.819 56.534 57.345 0.014 0.000 1.240 129 W CB 2.165 31.637 29.460 0.020 0.000 1.328 129 W HN 0.192 nan 8.180 nan 0.000 0.439 130 V N 3.242 123.182 119.914 0.043 0.000 2.435 130 V HA 0.229 4.349 4.120 -0.000 0.000 0.290 130 V C 0.600 176.758 176.094 0.107 0.000 1.030 130 V CA -0.464 61.726 62.300 -0.184 0.000 0.881 130 V CB 1.475 32.767 31.823 -0.885 0.000 0.983 130 V HN 0.559 nan 8.190 nan 0.000 0.445 131 S N 3.332 119.084 115.700 0.087 0.000 2.645 131 S HA 0.776 5.246 4.470 -0.000 0.000 0.266 131 S C -0.069 174.720 174.600 0.316 0.000 1.258 131 S CA -0.226 58.101 58.200 0.211 0.000 0.990 131 S CB 1.846 65.113 63.200 0.111 0.000 0.967 131 S HN 1.024 nan 8.310 nan 0.000 0.556 132 T N -1.386 113.395 114.554 0.379 0.000 2.722 132 T HA 0.365 4.715 4.350 -0.000 0.000 0.314 132 T C 0.422 175.331 174.700 0.350 0.000 1.675 132 T CA -0.153 62.187 62.100 0.399 0.000 1.003 132 T CB 0.715 69.943 68.868 0.600 0.000 1.602 132 T HN 0.612 nan 8.240 nan 0.000 0.496 133 T N 0.903 115.622 114.554 0.274 0.000 3.014 133 T HA 0.147 4.496 4.350 -0.000 0.000 0.263 133 T C 0.746 175.614 174.700 0.280 0.000 1.078 133 T CA 0.425 62.676 62.100 0.252 0.000 1.135 133 T CB -0.170 68.796 68.868 0.162 0.000 0.895 133 T HN 0.473 nan 8.240 nan 0.000 0.480 134 K N 3.408 123.935 120.400 0.213 0.000 2.436 134 K HA 0.074 4.394 4.320 -0.000 0.000 0.282 134 K C -0.089 176.482 176.600 -0.048 0.000 1.044 134 K CA 0.098 56.428 56.287 0.071 0.000 1.028 134 K CB 0.240 32.738 32.500 -0.004 0.000 0.919 134 K HN 0.112 nan 8.250 nan 0.000 0.474 135 K N 3.080 123.322 120.400 -0.263 0.000 2.201 135 K HA 0.556 4.876 4.320 -0.000 0.000 0.278 135 K C -1.086 175.283 176.600 -0.385 0.000 1.027 135 K CA -0.433 55.412 56.287 -0.735 0.000 0.909 135 K CB 0.955 33.100 32.500 -0.591 0.000 1.062 135 K HN 0.691 nan 8.250 nan 0.000 0.465 136 A N 2.108 124.741 122.820 -0.311 0.000 0.000 136 A HA 0.469 4.789 4.320 -0.000 0.000 0.000 136 A C -0.752 176.777 177.584 -0.092 0.000 0.000 136 A CA -0.657 51.236 52.037 -0.239 0.000 0.000 136 A CB 0.888 19.611 19.000 -0.460 0.000 0.000 136 A HN 0.814 nan 8.150 nan 0.000 0.000 137 S N -0.302 115.345 115.700 -0.088 0.000 2.589 137 S HA 0.245 4.715 4.470 -0.000 0.000 0.265 137 S C 0.390 175.038 174.600 0.080 0.000 1.342 137 S CA 0.591 58.788 58.200 -0.007 0.000 1.005 137 S CB 0.524 63.711 63.200 -0.021 0.000 0.909 137 S HN 0.835 nan 8.310 nan 0.000 0.555 138 D N 0.036 120.495 120.400 0.098 0.000 2.371 138 D HA -0.023 4.617 4.640 -0.000 0.000 0.234 138 D C 1.281 177.672 176.300 0.151 0.000 1.049 138 D CA 0.681 54.767 54.000 0.143 0.000 0.907 138 D CB -0.582 40.281 40.800 0.105 0.000 0.891 138 D HN 0.515 nan 8.370 nan 0.000 0.531 139 S N -1.612 114.163 115.700 0.125 0.000 2.559 139 S HA 0.498 4.968 4.470 -0.000 0.000 0.226 139 S C 0.971 175.707 174.600 0.228 0.000 1.000 139 S CA -0.351 57.945 58.200 0.160 0.000 0.948 139 S CB 0.048 63.319 63.200 0.118 0.000 0.870 139 S HN 0.380 nan 8.310 nan 0.000 0.497 140 A N 1.905 124.782 122.820 0.094 0.000 2.445 140 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 140 A C -0.127 177.443 177.584 -0.024 0.000 1.075 140 A CA -0.280 51.664 52.037 -0.156 0.000 0.777 140 A CB -0.309 18.353 19.000 -0.564 0.000 1.013 140 A HN 0.973 nan 8.150 nan 0.000 0.493 141 F N -2.083 117.610 119.950 -0.429 0.000 2.741 141 F HA 0.750 5.276 4.527 -0.001 0.000 0.313 141 F C -1.526 173.978 175.800 -0.494 0.000 1.153 141 F CA -1.866 55.859 58.000 -0.459 0.000 0.931 141 F CB 0.668 39.327 39.000 -0.568 0.000 1.335 141 F HN 0.532 nan 8.300 nan 0.000 0.460 142 W N 1.736 122.936 121.300 -0.167 0.000 2.578 142 W HA 0.821 5.481 4.660 -0.000 0.000 0.346 142 W C -1.198 175.330 176.519 0.015 0.000 1.075 142 W CA -0.774 56.479 57.345 -0.154 0.000 1.233 142 W CB 1.743 31.141 29.460 -0.102 0.000 1.358 142 W HN 0.454 nan 8.180 nan 0.000 0.574 143 L N 1.366 122.752 121.223 0.272 0.000 2.388 143 L HA 0.382 4.722 4.340 -0.000 0.000 0.264 143 L C -0.466 176.558 176.870 0.256 0.000 0.998 143 L CA -1.102 53.925 54.840 0.312 0.000 0.817 143 L CB 2.322 44.492 42.059 0.186 0.000 1.338 143 L HN 0.395 nan 8.230 nan 0.000 0.414 144 E N 1.729 122.127 120.200 0.329 0.000 2.134 144 E HA 0.317 4.667 4.350 -0.000 0.000 0.278 144 E C -1.135 175.636 176.600 0.286 0.000 0.959 144 E CA -0.745 55.785 56.400 0.217 0.000 0.783 144 E CB 1.711 31.479 29.700 0.114 0.000 1.095 144 E HN 0.305 nan 8.360 nan 0.000 0.399 145 V N 5.541 125.573 119.914 0.196 0.000 2.450 145 V HA -0.025 4.094 4.120 -0.000 0.000 0.281 145 V C 0.776 176.986 176.094 0.193 0.000 1.019 145 V CA 0.751 63.181 62.300 0.217 0.000 1.062 145 V CB 0.605 32.570 31.823 0.236 0.000 0.979 145 V HN 0.804 nan 8.190 nan 0.000 0.477 146 E N 3.295 123.624 120.200 0.214 0.000 2.548 146 E HA 0.284 4.634 4.350 -0.000 0.000 0.206 146 E C 0.803 177.475 176.600 0.119 0.000 1.005 146 E CA 0.121 56.606 56.400 0.142 0.000 0.951 146 E CB 1.330 31.099 29.700 0.114 0.000 1.035 146 E HN 0.850 nan 8.360 nan 0.000 0.470 147 G N 1.389 110.262 108.800 0.122 0.000 3.243 147 G HA2 0.196 4.156 3.960 -0.000 0.000 0.248 147 G HA3 0.196 4.156 3.960 -0.000 0.000 0.248 147 G C -0.078 174.862 174.900 0.066 0.000 1.267 147 G CA -0.561 44.590 45.100 0.085 0.000 0.906 147 G HN 0.193 nan 8.290 nan 0.000 0.592 148 N N -1.961 116.747 118.700 0.014 0.000 2.184 148 N HA 0.041 4.781 4.740 -0.000 0.000 0.234 148 N C 1.429 176.860 175.510 -0.132 0.000 1.282 148 N CA 0.693 53.751 53.050 0.013 0.000 0.877 148 N CB 0.933 39.470 38.487 0.084 0.000 1.184 148 N HN 0.371 nan 8.380 nan 0.000 0.510 149 S N 0.232 115.671 115.700 -0.435 0.000 2.447 149 S HA -0.000 4.470 4.470 -0.000 0.000 0.233 149 S C 1.314 175.720 174.600 -0.323 0.000 1.006 149 S CA 0.474 58.163 58.200 -0.852 0.000 0.957 149 S CB -0.169 62.338 63.200 -1.156 0.000 0.773 149 S HN 0.262 nan 8.310 nan 0.000 0.507 150 M N 2.096 121.615 119.600 -0.135 0.000 2.560 150 M HA 0.317 4.797 4.480 -0.000 0.000 0.297 150 M C -0.488 175.892 176.300 0.133 0.000 1.201 150 M CA 0.235 55.531 55.300 -0.007 0.000 0.973 150 M CB -0.014 32.555 32.600 -0.051 0.000 1.401 150 M HN 0.083 nan 8.290 nan 0.000 0.497 151 T N 0.782 115.377 114.554 0.069 0.000 2.753 151 T HA 0.288 4.638 4.350 -0.000 0.000 0.297 151 T C 0.280 175.019 174.700 0.066 0.000 0.981 151 T CA 0.059 62.206 62.100 0.078 0.000 0.956 151 T CB 1.670 70.580 68.868 0.070 0.000 0.936 151 T HN 0.153 nan 8.240 nan 0.000 0.463 152 T N 3.654 118.243 114.554 0.058 0.000 2.927 152 T HA 0.551 4.900 4.350 -0.000 0.000 0.281 152 T C -1.749 172.972 174.700 0.035 0.000 0.998 152 T CA -1.588 60.542 62.100 0.051 0.000 1.019 152 T CB 0.368 69.267 68.868 0.051 0.000 1.061 152 T HN 0.313 nan 8.240 nan 0.000 0.518 159 S N 1.333 116.739 115.700 -0.490 0.000 2.580 159 S HA 0.708 5.178 4.470 -0.000 0.000 0.281 159 S C -2.273 171.985 174.600 -0.569 0.000 1.129 159 S CA -0.769 57.237 58.200 -0.322 0.000 0.862 159 S CB 0.712 63.840 63.200 -0.120 0.000 1.090 159 S HN 0.531 nan 8.310 nan 0.000 0.451 160 F N 2.799 122.769 119.950 0.034 0.000 2.691 160 F HA 0.430 4.957 4.527 -0.000 0.000 0.371 160 F C -2.518 173.341 175.800 0.100 0.000 1.159 160 F CA -1.581 56.480 58.000 0.100 0.000 1.174 160 F CB 1.301 40.469 39.000 0.280 0.000 1.419 160 F HN 0.238 nan 8.300 nan 0.000 0.514 161 P HA 0.069 nan 4.420 nan 0.000 0.274 161 P C -0.494 176.888 177.300 0.137 0.000 1.246 161 P CA -0.451 62.726 63.100 0.129 0.000 0.795 161 P CB 0.712 32.454 31.700 0.071 0.000 1.006 162 D N 0.213 120.678 120.400 0.109 0.000 2.451 162 D HA 0.265 4.905 4.640 -0.000 0.000 0.254 162 D C 1.145 177.492 176.300 0.080 0.000 1.204 162 D CA 1.510 55.571 54.000 0.100 0.000 0.896 162 D CB -0.660 40.188 40.800 0.080 0.000 1.136 162 D HN 0.610 nan 8.370 nan 0.000 0.499 163 G N 3.264 112.114 108.800 0.083 0.000 2.296 163 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.188 163 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.188 163 G C 0.300 175.232 174.900 0.054 0.000 1.000 163 G CA -0.027 45.105 45.100 0.054 0.000 0.672 163 G HN 0.614 nan 8.290 nan 0.000 0.483 164 M N 1.772 121.428 119.600 0.093 0.000 2.249 164 M HA 0.724 5.204 4.480 -0.000 0.000 0.351 164 M C -0.260 176.111 176.300 0.119 0.000 1.180 164 M CA -0.508 54.854 55.300 0.102 0.000 1.127 164 M CB 0.791 33.484 32.600 0.155 0.000 1.546 164 M HN 0.103 nan 8.290 nan 0.000 0.461 165 L N 6.349 127.630 121.223 0.097 0.000 2.307 165 L HA 0.541 4.880 4.340 -0.000 0.000 0.282 165 L C -0.497 176.568 176.870 0.325 0.000 1.051 165 L CA -0.712 54.220 54.840 0.153 0.000 0.804 165 L CB 1.384 43.407 42.059 -0.059 0.000 1.197 165 L HN 0.685 nan 8.230 nan 0.000 0.431 166 I N 1.271 121.994 120.570 0.256 0.000 2.465 166 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 166 I C -0.922 175.109 176.117 -0.145 0.000 1.014 166 I CA -0.979 60.344 61.300 0.039 0.000 1.093 166 I CB 1.924 39.672 38.000 -0.420 0.000 1.267 166 I HN 0.343 nan 8.210 nan 0.000 0.431 167 L N 7.793 128.707 121.223 -0.516 0.000 2.278 167 L HA 0.470 4.809 4.340 -0.000 0.000 0.287 167 L C -0.523 175.846 176.870 -0.835 0.000 1.072 167 L CA -0.019 54.143 54.840 -1.130 0.000 0.819 167 L CB 1.155 42.270 42.059 -1.573 0.000 1.176 167 L HN 0.537 nan 8.230 nan 0.000 0.435 168 V N 4.462 123.777 119.914 -0.999 0.000 2.427 168 V HA 0.408 4.527 4.120 -0.000 0.000 0.286 168 V C -0.435 175.133 176.094 -0.877 0.000 1.034 168 V CA -0.658 61.073 62.300 -0.949 0.000 0.893 168 V CB 1.462 32.513 31.823 -1.286 0.000 0.982 168 V HN 0.673 nan 8.190 nan 0.000 0.452 169 D N 5.940 126.030 120.400 -0.517 0.000 2.446 169 D HA 0.406 5.046 4.640 -0.000 0.000 0.251 169 D C -2.092 174.107 176.300 -0.168 0.000 1.137 169 D CA -2.013 51.785 54.000 -0.337 0.000 0.890 169 D CB 2.478 43.093 40.800 -0.309 0.000 1.071 169 D HN 0.200 nan 8.370 nan 0.000 0.528 170 P HA 0.002 nan 4.420 nan 0.000 0.236 170 P C 0.344 177.643 177.300 -0.003 0.000 1.172 170 P CA 0.730 63.841 63.100 0.019 0.000 0.759 170 P CB 0.363 32.138 31.700 0.125 0.000 0.843 171 E N -1.196 118.986 120.200 -0.030 0.000 2.476 171 E HA 0.093 4.443 4.350 -0.000 0.000 0.196 171 E C 0.336 176.913 176.600 -0.039 0.000 1.029 171 E CA 0.023 56.408 56.400 -0.026 0.000 0.896 171 E CB 0.254 29.942 29.700 -0.020 0.000 1.012 171 E HN 0.438 nan 8.360 nan 0.000 0.475 172 Q N 0.563 120.330 119.800 -0.055 0.000 2.312 172 Q HA 0.521 4.860 4.340 -0.000 0.000 0.263 172 Q C -0.782 175.195 176.000 -0.037 0.000 0.995 172 Q CA -0.678 55.094 55.803 -0.051 0.000 0.853 172 Q CB 2.199 30.893 28.738 -0.073 0.000 1.300 172 Q HN 0.077 nan 8.270 nan 0.000 0.448 173 A N 2.229 125.033 122.820 -0.027 0.000 2.520 173 A HA 0.318 4.637 4.320 -0.000 0.000 0.245 173 A C -0.201 177.372 177.584 -0.018 0.000 1.072 173 A CA -0.165 51.861 52.037 -0.019 0.000 0.761 173 A CB 0.258 19.249 19.000 -0.014 0.000 1.004 173 A HN 0.485 nan 8.150 nan 0.000 0.499 174 V N 3.652 123.557 119.914 -0.016 0.000 2.483 174 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 174 V C 0.173 176.259 176.094 -0.013 0.000 1.035 174 V CA -0.334 61.958 62.300 -0.013 0.000 0.896 174 V CB 1.368 33.184 31.823 -0.012 0.000 0.986 174 V HN 1.097 nan 8.190 nan 0.000 0.447 175 E N 4.692 124.884 120.200 -0.013 0.000 2.416 175 E HA 0.604 4.954 4.350 -0.000 0.000 0.273 175 E C -3.083 173.502 176.600 -0.024 0.000 0.935 175 E CA -2.691 53.700 56.400 -0.015 0.000 0.784 175 E CB 2.045 31.739 29.700 -0.010 0.000 1.301 175 E HN 0.310 nan 8.360 nan 0.000 0.454 176 P HA 0.030 nan 4.420 nan 0.000 0.262 176 P C 0.498 177.770 177.300 -0.047 0.000 1.182 176 P CA 1.888 64.965 63.100 -0.038 0.000 0.761 176 P CB 0.482 32.169 31.700 -0.022 0.000 0.795 177 G N 1.947 110.695 108.800 -0.087 0.000 2.278 177 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.210 177 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.210 177 G C -0.110 174.736 174.900 -0.090 0.000 1.000 177 G CA -0.406 44.645 45.100 -0.082 0.000 0.635 177 G HN 0.501 nan 8.290 nan 0.000 0.495 178 D N 0.121 120.475 120.400 -0.076 0.000 2.340 178 D HA 0.641 5.281 4.640 -0.000 0.000 0.251 178 D C -0.183 176.053 176.300 -0.106 0.000 1.080 178 D CA -0.066 53.934 54.000 0.000 0.000 0.971 178 D CB 0.963 41.779 40.800 0.027 0.000 1.137 178 D HN 0.041 nan 8.370 nan 0.000 0.475 179 F N 0.310 120.282 119.950 0.036 0.000 2.397 179 F HA 0.419 4.946 4.527 0.000 0.000 0.331 179 F C 0.771 176.597 175.800 0.043 0.000 1.090 179 F CA -0.366 57.659 58.000 0.042 0.000 1.065 179 F CB 1.093 40.153 39.000 0.101 0.000 1.184 179 F HN 0.415 nan 8.300 nan 0.000 0.499 180 C N 1.489 120.921 119.300 0.221 0.000 3.314 180 C HA 0.698 5.158 4.460 -0.000 0.000 0.344 180 C C -1.500 173.591 174.990 0.168 0.000 1.461 180 C CA -1.161 57.933 59.018 0.126 0.000 1.249 180 C CB 1.109 28.876 27.740 0.045 0.000 1.632 180 C HN 0.557 nan 8.230 nan 0.000 0.452 181 I N 2.291 122.901 120.570 0.067 0.000 2.362 181 I HA 0.611 4.780 4.170 -0.000 0.000 0.289 181 I C 0.627 176.780 176.117 0.060 0.000 0.994 181 I CA -0.140 61.200 61.300 0.067 0.000 1.158 181 I CB 0.819 38.775 38.000 -0.074 0.000 1.315 181 I HN 1.091 nan 8.210 nan 0.000 0.451 182 A N 7.452 130.331 122.820 0.099 0.000 2.324 182 A HA 0.692 5.012 4.320 -0.000 0.000 0.330 182 A C -0.024 177.622 177.584 0.103 0.000 1.165 182 A CA -0.739 51.341 52.037 0.071 0.000 0.813 182 A CB 1.283 20.311 19.000 0.046 0.000 1.197 182 A HN 0.714 nan 8.150 nan 0.000 0.484 183 R N 1.902 122.445 120.500 0.073 0.000 2.346 183 R HA 0.685 5.025 4.340 -0.000 0.000 0.311 183 R C -1.509 174.817 176.300 0.043 0.000 0.983 183 R CA -0.312 55.836 56.100 0.081 0.000 0.880 183 R CB 0.612 30.951 30.300 0.064 0.000 1.100 183 R HN 0.738 nan 8.270 nan 0.000 0.453 184 L N 2.065 123.309 121.223 0.034 0.000 2.388 184 L HA 0.412 4.752 4.340 -0.000 0.000 0.264 184 L C 1.031 177.902 176.870 0.001 0.000 0.998 184 L CA -0.416 54.429 54.840 0.009 0.000 0.817 184 L CB 2.178 44.237 42.059 0.001 0.000 1.338 184 L HN 0.962 nan 8.230 nan 0.000 0.414 185 G N 0.869 109.668 108.800 -0.003 0.000 2.228 185 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.270 185 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.270 185 G C 0.978 175.878 174.900 0.000 0.000 0.976 185 G CA 0.722 45.819 45.100 -0.004 0.000 0.636 185 G HN 1.619 nan 8.290 nan 0.000 0.542 186 G N -0.852 107.952 108.800 0.007 0.000 2.234 186 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.235 186 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.235 186 G C 0.612 175.523 174.900 0.018 0.000 0.997 186 G CA 1.518 46.625 45.100 0.012 0.000 0.623 186 G HN 1.350 nan 8.290 nan 0.000 0.514 187 D N -0.149 120.259 120.400 0.012 0.000 2.871 187 D HA 0.257 4.897 4.640 -0.000 0.000 0.291 187 D C 0.970 177.273 176.300 0.004 0.000 1.150 187 D CA 0.732 54.740 54.000 0.014 0.000 0.999 187 D CB 0.432 41.234 40.800 0.003 0.000 1.452 187 D HN 0.407 nan 8.370 nan 0.000 0.465 188 E N -0.434 119.746 120.200 -0.034 0.000 2.369 188 E HA 0.435 4.784 4.350 -0.000 0.000 0.255 188 E C -0.553 176.022 176.600 -0.041 0.000 1.172 188 E CA -0.249 56.082 56.400 -0.114 0.000 0.932 188 E CB 0.647 30.264 29.700 -0.139 0.000 1.040 188 E HN 0.278 nan 8.360 nan 0.000 0.454 189 F N -2.222 117.633 119.950 -0.158 0.000 2.643 189 F HA 0.763 5.289 4.527 -0.001 0.000 0.314 189 F C -0.680 175.056 175.800 -0.107 0.000 1.096 189 F CA -0.952 56.961 58.000 -0.145 0.000 0.953 189 F CB 1.536 40.399 39.000 -0.228 0.000 1.345 189 F HN 0.291 nan 8.300 nan 0.000 0.468 190 T N 1.308 116.024 114.554 0.271 0.000 2.903 190 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 190 T C -1.981 172.895 174.700 0.293 0.000 1.093 190 T CA -0.639 61.571 62.100 0.183 0.000 1.002 190 T CB 1.141 70.048 68.868 0.065 0.000 1.127 190 T HN 0.781 nan 8.240 nan 0.000 0.488 191 F N 4.790 124.774 119.950 0.055 0.000 2.334 191 F HA 0.645 5.172 4.527 -0.000 0.000 0.367 191 F C -0.094 175.697 175.800 -0.016 0.000 1.115 191 F CA -0.664 57.336 58.000 0.001 0.000 1.116 191 F CB 0.216 39.190 39.000 -0.044 0.000 1.230 191 F HN 0.322 nan 8.300 nan 0.000 0.484 192 K N 4.604 124.937 120.400 -0.111 0.000 2.469 192 K HA 0.290 4.609 4.320 -0.000 0.000 0.268 192 K C -1.552 174.910 176.600 -0.231 0.000 1.027 192 K CA -1.224 54.910 56.287 -0.255 0.000 0.893 192 K CB 2.457 34.893 32.500 -0.107 0.000 1.460 192 K HN 0.511 nan 8.250 nan 0.000 0.449 193 K N 1.804 121.998 120.400 -0.343 0.000 2.211 193 K HA 0.237 4.557 4.320 -0.000 0.000 0.275 193 K C -0.704 175.695 176.600 -0.335 0.000 1.024 193 K CA -0.622 55.280 56.287 -0.641 0.000 0.887 193 K CB 0.741 32.666 32.500 -0.959 0.000 1.084 193 K HN 0.394 nan 8.250 nan 0.000 0.463 194 L N 7.362 128.426 121.223 -0.266 0.000 2.360 194 L HA 0.341 4.680 4.340 -0.000 0.000 0.276 194 L C -0.450 176.344 176.870 -0.127 0.000 1.121 194 L CA 0.258 55.019 54.840 -0.132 0.000 0.845 194 L CB 0.303 42.312 42.059 -0.083 0.000 1.143 194 L HN 0.682 nan 8.230 nan 0.000 0.452 195 I N 1.734 122.269 120.570 -0.057 0.000 3.343 195 I HA 0.627 4.797 4.170 -0.000 0.000 0.315 195 I C -0.890 175.241 176.117 0.024 0.000 1.153 195 I CA -1.195 60.081 61.300 -0.040 0.000 0.952 195 I CB 2.130 40.093 38.000 -0.060 0.000 1.287 195 I HN 0.443 nan 8.210 nan 0.000 0.472 196 R N 1.774 122.281 120.500 0.013 0.000 2.371 196 R HA 0.296 4.636 4.340 -0.000 0.000 0.312 196 R C -1.577 174.732 176.300 0.015 0.000 0.980 196 R CA -0.597 55.527 56.100 0.040 0.000 0.867 196 R CB 0.932 31.243 30.300 0.019 0.000 1.163 196 R HN 0.606 nan 8.270 nan 0.000 0.492 197 D N 1.240 121.655 120.400 0.026 0.000 2.428 197 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 197 D C -0.285 175.999 176.300 -0.027 0.000 1.123 197 D CA 0.083 54.036 54.000 -0.078 0.000 0.869 197 D CB 0.788 41.404 40.800 -0.308 0.000 1.032 197 D HN 0.496 nan 8.370 nan 0.000 0.506 198 S N 2.557 118.243 115.700 -0.023 0.000 3.641 198 S HA -0.145 4.325 4.470 -0.000 0.000 0.346 198 S C 1.250 175.865 174.600 0.024 0.000 1.074 198 S CA 1.028 59.226 58.200 -0.005 0.000 1.026 198 S CB -1.536 61.656 63.200 -0.014 0.000 0.908 198 S HN 1.069 nan 8.310 nan 0.000 0.479 199 G N -0.840 107.979 108.800 0.032 0.000 2.217 199 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.246 199 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.246 199 G C -0.247 174.694 174.900 0.069 0.000 0.990 199 G CA 0.292 45.416 45.100 0.040 0.000 0.627 199 G HN 0.606 nan 8.290 nan 0.000 0.522 200 Q N 0.490 120.366 119.800 0.126 0.000 2.243 200 Q HA 0.581 4.921 4.340 -0.000 0.000 0.252 200 Q C 0.227 176.384 176.000 0.260 0.000 0.909 200 Q CA -0.535 55.391 55.803 0.205 0.000 0.922 200 Q CB 2.131 31.116 28.738 0.412 0.000 1.215 200 Q HN 0.262 nan 8.270 nan 0.000 0.427 201 V N 4.263 124.245 119.914 0.114 0.000 2.408 201 V HA 0.296 4.416 4.120 -0.000 0.000 0.267 201 V C -0.380 175.722 176.094 0.012 0.000 1.047 201 V CA 0.129 62.471 62.300 0.070 0.000 0.937 201 V CB -0.467 31.346 31.823 -0.017 0.000 0.999 201 V HN 0.515 nan 8.190 nan 0.000 0.472 202 F N 4.040 123.967 119.950 -0.040 0.000 2.593 202 F HA 0.642 5.169 4.527 -0.001 0.000 0.320 202 F C -0.113 175.652 175.800 -0.057 0.000 1.060 202 F CA -0.894 57.082 58.000 -0.040 0.000 0.940 202 F CB 1.971 40.949 39.000 -0.037 0.000 1.268 202 F HN 0.179 nan 8.300 nan 0.000 0.475 203 L N 2.358 123.672 121.223 0.152 0.000 2.265 203 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 203 L C -0.519 176.387 176.870 0.060 0.000 1.033 203 L CA -0.432 54.436 54.840 0.047 0.000 0.814 203 L CB 1.376 43.444 42.059 0.016 0.000 1.203 203 L HN 0.512 nan 8.230 nan 0.000 0.423 204 Q N 5.316 125.103 119.800 -0.022 0.000 2.316 204 Q HA 0.484 4.824 4.340 -0.000 0.000 0.264 204 Q C -2.569 173.386 176.000 -0.075 0.000 0.987 204 Q CA -1.759 54.023 55.803 -0.035 0.000 0.852 204 Q CB 2.632 31.332 28.738 -0.063 0.000 1.287 204 Q HN 0.261 nan 8.270 nan 0.000 0.448 205 P HA 0.173 nan 4.420 nan 0.000 0.286 205 P C 0.206 177.498 177.300 -0.012 0.000 1.261 205 P CA -0.318 62.743 63.100 -0.065 0.000 0.821 205 P CB 0.951 32.634 31.700 -0.028 0.000 1.013 206 L N 0.125 121.352 121.223 0.005 0.000 2.291 206 L HA -0.023 4.316 4.340 -0.000 0.000 0.214 206 L C 0.993 177.900 176.870 0.062 0.000 1.120 206 L CA 1.003 55.887 54.840 0.073 0.000 0.799 206 L CB -0.536 41.611 42.059 0.146 0.000 0.925 206 L HN 0.459 nan 8.230 nan 0.000 0.446 207 N N 0.783 119.512 118.700 0.048 0.000 2.437 207 N HA 0.132 4.872 4.740 -0.000 0.000 0.243 207 N C -1.972 173.638 175.510 0.166 0.000 1.041 207 N CA -2.169 50.946 53.050 0.108 0.000 0.940 207 N CB 1.407 39.966 38.487 0.120 0.000 1.133 207 N HN -0.200 nan 8.380 nan 0.000 0.506 208 P HA -0.089 nan 4.420 nan 0.000 0.229 208 P C 0.378 177.738 177.300 0.101 0.000 1.150 208 P CA 1.065 64.218 63.100 0.089 0.000 0.765 208 P CB 0.219 31.951 31.700 0.052 0.000 0.783 209 Q N -2.387 117.509 119.800 0.160 0.000 2.403 209 Q HA 0.016 4.356 4.340 -0.000 0.000 0.203 209 Q C -0.370 175.596 176.000 -0.058 0.000 0.932 209 Q CA 0.309 56.146 55.803 0.056 0.000 0.945 209 Q CB 0.050 28.816 28.738 0.046 0.000 1.045 209 Q HN 0.351 nan 8.270 nan 0.000 0.511 210 Y N 0.717 121.027 120.300 0.017 0.000 2.446 210 Y HA 0.330 4.879 4.550 -0.001 0.000 0.345 210 Y C -1.954 173.955 175.900 0.015 0.000 0.984 210 Y CA -3.097 55.014 58.100 0.019 0.000 1.058 210 Y CB 0.991 39.463 38.460 0.021 0.000 1.220 210 Y HN -0.003 nan 8.280 nan 0.000 0.455 211 P HA 0.177 nan 4.420 nan 0.000 0.272 211 P C -0.749 176.622 177.300 0.119 0.000 1.230 211 P CA -0.128 63.028 63.100 0.095 0.000 0.788 211 P CB 1.063 32.804 31.700 0.068 0.000 0.949 212 M N 1.299 120.969 119.600 0.116 0.000 2.314 212 M HA 0.419 4.898 4.480 -0.000 0.000 0.342 212 M C 0.209 176.677 176.300 0.279 0.000 1.171 212 M CA -0.498 54.910 55.300 0.180 0.000 1.098 212 M CB 0.891 33.558 32.600 0.112 0.000 1.559 212 M HN 0.211 nan 8.290 nan 0.000 0.459 213 I N 2.638 123.366 120.570 0.262 0.000 2.569 213 I HA 0.453 4.623 4.170 -0.000 0.000 0.296 213 I C -2.385 173.659 176.117 -0.121 0.000 1.028 213 I CA -2.234 59.128 61.300 0.103 0.000 1.082 213 I CB 2.193 40.214 38.000 0.036 0.000 1.264 213 I HN 0.328 nan 8.210 nan 0.000 0.429 214 P HA 0.141 nan 4.420 nan 0.000 0.276 214 P C -1.030 176.065 177.300 -0.343 0.000 1.244 214 P CA -0.498 62.160 63.100 -0.736 0.000 0.801 214 P CB 0.795 32.131 31.700 -0.606 0.000 1.006 215 c N 3.251 121.671 118.600 -0.301 0.000 2.814 215 c HA 0.402 4.971 4.570 -0.000 0.000 0.269 215 c C 0.637 174.647 174.090 -0.132 0.000 1.090 215 c CA -0.089 56.146 56.329 -0.156 0.000 1.492 215 c CB -1.950 40.498 42.510 -0.102 0.000 1.825 215 c HN 0.573 nan 8.230 nan 0.000 0.442 216 N N 1.563 120.193 118.700 -0.117 0.000 3.490 216 N HA 0.076 4.815 4.740 -0.000 0.000 0.213 216 N C 1.279 176.754 175.510 -0.059 0.000 1.237 216 N CA 0.234 53.231 53.050 -0.088 0.000 1.142 216 N CB 0.176 38.604 38.487 -0.100 0.000 1.246 216 N HN 0.762 nan 8.380 nan 0.000 0.684 217 E N 0.430 120.597 120.200 -0.055 0.000 2.021 217 E HA 0.161 4.510 4.350 -0.000 0.000 0.191 217 E C 0.375 176.957 176.600 -0.030 0.000 0.971 217 E CA 0.446 56.824 56.400 -0.037 0.000 0.825 217 E CB -0.010 29.670 29.700 -0.033 0.000 0.788 217 E HN 0.130 nan 8.360 nan 0.000 0.460 218 S N -0.076 115.606 115.700 -0.031 0.000 2.967 218 S HA 0.101 4.571 4.470 -0.000 0.000 0.254 218 S C -0.544 174.043 174.600 -0.022 0.000 1.089 218 S CA -0.247 57.940 58.200 -0.021 0.000 1.183 218 S CB -0.631 62.557 63.200 -0.019 0.000 0.848 218 S HN 0.248 nan 8.310 nan 0.000 0.477 219 c N 2.209 120.793 118.600 -0.026 0.000 2.551 219 c HA 0.740 5.310 4.570 -0.000 0.000 0.332 219 c C -0.416 173.664 174.090 -0.018 0.000 1.139 219 c CA -0.560 55.755 56.329 -0.024 0.000 1.328 219 c CB 0.553 43.035 42.510 -0.047 0.000 1.903 219 c HN 0.508 nan 8.230 nan 0.000 0.459 220 S N 3.932 119.630 115.700 -0.004 0.000 2.588 220 S HA 0.787 5.256 4.470 -0.000 0.000 0.275 220 S C -1.313 173.292 174.600 0.009 0.000 1.130 220 S CA -0.688 57.513 58.200 0.000 0.000 0.855 220 S CB 1.399 64.602 63.200 0.006 0.000 1.116 220 S HN 0.723 nan 8.310 nan 0.000 0.472 221 V N 2.981 122.898 119.914 0.006 0.000 2.364 221 V HA 0.207 4.327 4.120 -0.000 0.000 0.272 221 V C 0.924 177.027 176.094 0.015 0.000 1.036 221 V CA -0.365 61.941 62.300 0.009 0.000 0.880 221 V CB 1.077 32.900 31.823 -0.000 0.000 0.991 221 V HN 0.888 nan 8.190 nan 0.000 0.460 222 V N 4.231 124.159 119.914 0.022 0.000 2.788 222 V HA 0.344 4.464 4.120 -0.000 0.000 0.251 222 V C 1.089 177.201 176.094 0.030 0.000 1.068 222 V CA 1.427 63.749 62.300 0.037 0.000 1.090 222 V CB -0.455 31.394 31.823 0.045 0.000 0.710 222 V HN 0.997 nan 8.190 nan 0.000 0.467 223 G N -0.633 108.162 108.800 -0.008 0.000 2.355 223 G HA2 0.370 4.330 3.960 -0.000 0.000 0.296 223 G HA3 0.370 4.330 3.960 -0.000 0.000 0.296 223 G C -1.545 173.308 174.900 -0.078 0.000 1.507 223 G CA -0.757 44.311 45.100 -0.053 0.000 0.823 223 G HN 0.016 nan 8.290 nan 0.000 0.569 224 K N 0.243 120.579 120.400 -0.106 0.000 2.130 224 K HA 0.639 4.959 4.320 -0.000 0.000 0.268 224 K C -0.242 176.269 176.600 -0.149 0.000 0.983 224 K CA -0.592 55.644 56.287 -0.085 0.000 0.893 224 K CB 1.598 34.056 32.500 -0.070 0.000 1.066 224 K HN 0.259 nan 8.250 nan 0.000 0.450 225 V N 6.698 126.569 119.914 -0.072 0.000 2.461 225 V HA 0.130 4.249 4.120 -0.000 0.000 0.275 225 V C 0.899 176.939 176.094 -0.091 0.000 1.047 225 V CA -0.095 62.129 62.300 -0.128 0.000 0.955 225 V CB 0.858 32.673 31.823 -0.013 0.000 0.988 225 V HN 0.799 nan 8.190 nan 0.000 0.471 226 I N 1.798 122.253 120.570 -0.191 0.000 4.240 226 I HA 0.813 4.982 4.170 -0.000 0.000 0.331 226 I C 0.450 176.488 176.117 -0.130 0.000 1.381 226 I CA 0.004 61.214 61.300 -0.149 0.000 1.136 226 I CB 0.544 38.414 38.000 -0.216 0.000 1.137 226 I HN 0.546 nan 8.210 nan 0.000 0.411 227 A N 0.941 123.673 122.820 -0.148 0.000 2.540 227 A HA 0.819 5.138 4.320 -0.000 0.000 0.291 227 A C -0.838 176.787 177.584 0.068 0.000 1.083 227 A CA 0.150 52.160 52.037 -0.045 0.000 0.650 227 A CB 1.028 19.982 19.000 -0.077 0.000 1.292 227 A HN 0.427 nan 8.150 nan 0.000 0.435 228 S N -0.491 115.345 115.700 0.228 0.000 2.588 228 S HA 0.842 5.311 4.470 -0.000 0.000 0.269 228 S C -1.415 173.353 174.600 0.279 0.000 1.157 228 S CA -0.633 57.767 58.200 0.334 0.000 0.824 228 S CB 1.920 65.258 63.200 0.231 0.000 1.126 228 S HN 0.916 nan 8.310 nan 0.000 0.464 229 Q N 0.000 119.905 119.800 0.175 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 229 Q CB 0.000 28.625 28.738 -0.189 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481