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 3ee8_1_A DATA FIRST_RESID 84 DATA SEQUENCE TPASRYITDM TIEELSRDWF MLMPKQKVEG PLCIRIDQAI MDKNIMLKAN DATA SEQUENCE FSVIFDRLET LILLRAFTEE GAIVGEISPL PSFPGHTIED VKNAIGVLIG DATA SEQUENCE GLEWNDNTVR VSKTLQRFAW GS 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 84 T HA 0.000 nan 4.350 nan 0.000 0.228 84 T C 0.000 174.627 174.700 -0.122 0.000 1.109 84 T CA 0.000 62.018 62.100 -0.136 0.000 1.349 84 T CB 0.000 68.755 68.868 -0.189 0.000 0.612 85 P HA 0.558 nan 4.420 nan 0.000 0.274 85 P C 0.917 178.214 177.300 -0.005 0.000 1.260 85 P CA -0.428 62.644 63.100 -0.047 0.000 0.793 85 P CB 0.348 32.022 31.700 -0.043 0.000 1.048 86 A N 0.023 122.852 122.820 0.015 0.000 2.167 86 A HA -0.041 4.281 4.320 0.003 0.000 0.214 86 A C 1.906 179.493 177.584 0.004 0.000 1.151 86 A CA 1.147 53.212 52.037 0.047 0.000 0.735 86 A CB -1.152 17.869 19.000 0.036 0.000 0.802 86 A HN 0.592 nan 8.150 nan 0.000 0.467 87 S N -0.826 114.865 115.700 -0.014 0.000 2.607 87 S HA 0.084 4.555 4.470 0.003 0.000 0.224 87 S C 1.054 175.618 174.600 -0.061 0.000 0.969 87 S CA 0.239 58.422 58.200 -0.028 0.000 0.927 87 S CB -0.160 63.028 63.200 -0.021 0.000 0.772 87 S HN 0.541 nan 8.310 nan 0.000 0.533 88 R N -0.275 120.186 120.500 -0.065 0.000 2.582 88 R HA 0.210 4.552 4.340 0.003 0.000 0.453 88 R C -1.621 174.646 176.300 -0.056 0.000 0.969 88 R CA -0.254 55.778 56.100 -0.113 0.000 1.113 88 R CB 0.593 30.825 30.300 -0.115 0.000 1.507 88 R HN 0.430 nan 8.270 nan 0.000 0.587 89 Y N 0.898 121.058 120.300 -0.233 0.000 2.322 89 Y HA 0.422 4.975 4.550 0.006 0.000 0.324 89 Y C -1.258 174.457 175.900 -0.308 0.000 1.027 89 Y CA -1.833 56.115 58.100 -0.254 0.000 1.179 89 Y CB 0.765 39.130 38.460 -0.160 0.000 1.136 89 Y HN -0.066 nan 8.280 nan 0.000 0.449 90 I N 4.975 125.041 120.570 -0.840 0.000 2.336 90 I HA 0.392 4.564 4.170 0.003 0.000 0.292 90 I C -0.107 175.449 176.117 -0.936 0.000 0.991 90 I CA -0.211 60.565 61.300 -0.873 0.000 1.227 90 I CB 1.893 39.254 38.000 -1.065 0.000 1.366 90 I HN 0.665 nan 8.210 nan 0.000 0.466 91 T N 0.504 114.678 114.554 -0.633 0.000 3.150 91 T HA 0.326 4.678 4.350 0.003 0.000 0.383 91 T C 0.281 174.855 174.700 -0.210 0.000 1.313 91 T CA -0.742 61.093 62.100 -0.440 0.000 1.235 91 T CB 0.462 69.078 68.868 -0.422 0.000 1.088 91 T HN 0.366 nan 8.240 nan 0.000 0.556 92 D N 2.127 122.461 120.400 -0.109 0.000 2.219 92 D HA 0.054 4.696 4.640 0.003 0.000 0.205 92 D C 0.622 176.888 176.300 -0.058 0.000 0.970 92 D CA 1.111 55.085 54.000 -0.044 0.000 0.851 92 D CB 0.124 40.949 40.800 0.042 0.000 0.943 92 D HN 0.536 nan 8.370 nan 0.000 0.488 93 M N 0.629 120.212 119.600 -0.028 0.000 2.300 93 M HA 0.170 4.651 4.480 0.003 0.000 0.348 93 M C 0.343 176.636 176.300 -0.012 0.000 1.151 93 M CA -0.507 54.792 55.300 -0.001 0.000 1.046 93 M CB 2.045 34.702 32.600 0.094 0.000 1.647 93 M HN -0.148 nan 8.290 nan 0.000 0.451 94 T N -0.622 113.923 114.554 -0.015 0.000 2.734 94 T HA 0.202 4.554 4.350 0.003 0.000 0.314 94 T C 1.223 175.942 174.700 0.032 0.000 1.057 94 T CA -0.405 61.694 62.100 -0.001 0.000 1.047 94 T CB 0.748 69.612 68.868 -0.007 0.000 0.991 94 T HN 0.593 nan 8.240 nan 0.000 0.540 95 I N 0.482 121.071 120.570 0.032 0.000 2.226 95 I HA -0.140 4.032 4.170 0.003 0.000 0.245 95 I C 2.966 179.114 176.117 0.052 0.000 1.100 95 I CA 1.576 62.903 61.300 0.045 0.000 1.374 95 I CB -0.405 37.618 38.000 0.038 0.000 1.057 95 I HN 0.841 nan 8.210 nan 0.000 0.413 96 E N 1.548 121.777 120.200 0.047 0.000 2.051 96 E HA -0.266 4.086 4.350 0.003 0.000 0.192 96 E C 1.902 178.550 176.600 0.081 0.000 0.991 96 E CA 1.666 58.100 56.400 0.057 0.000 0.799 96 E CB -0.045 29.683 29.700 0.047 0.000 0.748 96 E HN 0.534 nan 8.360 nan 0.000 0.449 97 E N 0.561 120.817 120.200 0.094 0.000 2.058 97 E HA -0.163 4.189 4.350 0.003 0.000 0.194 97 E C 2.415 179.097 176.600 0.135 0.000 0.997 97 E CA 1.248 57.744 56.400 0.160 0.000 0.801 97 E CB -0.151 29.664 29.700 0.193 0.000 0.746 97 E HN 0.282 nan 8.360 nan 0.000 0.450 98 L N 0.648 121.933 121.223 0.104 0.000 2.127 98 L HA -0.170 4.171 4.340 0.003 0.000 0.211 98 L C 2.327 179.245 176.870 0.079 0.000 1.089 98 L CA 1.411 56.303 54.840 0.088 0.000 0.757 98 L CB -0.267 41.841 42.059 0.082 0.000 0.899 98 L HN 0.223 nan 8.230 nan 0.000 0.434 99 S N -2.015 113.731 115.700 0.077 0.000 2.523 99 S HA 0.042 4.514 4.470 0.003 0.000 0.217 99 S C 0.991 175.638 174.600 0.079 0.000 0.996 99 S CA -0.474 57.768 58.200 0.069 0.000 0.921 99 S CB 0.010 63.244 63.200 0.057 0.000 0.829 99 S HN 0.235 nan 8.310 nan 0.000 0.495 100 R N 2.488 123.045 120.500 0.095 0.000 2.538 100 R HA 0.029 4.370 4.340 0.003 0.000 0.282 100 R C -1.028 175.355 176.300 0.139 0.000 1.009 100 R CA 0.226 56.393 56.100 0.112 0.000 1.063 100 R CB 0.122 30.494 30.300 0.121 0.000 0.945 100 R HN 0.308 nan 8.270 nan 0.000 0.414 101 D N 4.969 125.442 120.400 0.120 0.000 2.341 101 D HA 0.117 4.759 4.640 0.003 0.000 0.245 101 D C -0.228 176.175 176.300 0.172 0.000 1.106 101 D CA 0.478 54.517 54.000 0.064 0.000 0.905 101 D CB 0.697 41.509 40.800 0.019 0.000 1.202 101 D HN 0.516 nan 8.370 nan 0.000 0.426 102 W N 1.455 122.641 121.300 -0.191 0.000 3.256 102 W HA 0.545 5.203 4.660 -0.002 0.000 0.324 102 W C -2.352 174.024 176.519 -0.238 0.000 1.196 102 W CA -1.110 56.186 57.345 -0.082 0.000 1.206 102 W CB -0.043 29.371 29.460 -0.077 0.000 1.385 102 W HN 0.148 nan 8.180 nan 0.000 0.522 103 F N 2.892 122.774 119.950 -0.113 0.000 2.546 103 F HA 0.596 5.127 4.527 0.007 0.000 0.320 103 F C 0.440 176.125 175.800 -0.192 0.000 1.076 103 F CA -1.349 56.491 58.000 -0.267 0.000 0.928 103 F CB 2.462 41.391 39.000 -0.119 0.000 1.189 103 F HN -0.022 nan 8.300 nan 0.000 0.465 104 M N 3.512 123.059 119.600 -0.088 0.000 2.101 104 M HA 0.223 4.705 4.480 0.003 0.000 0.340 104 M C 0.172 176.497 176.300 0.041 0.000 1.057 104 M CA -0.687 54.596 55.300 -0.028 0.000 0.984 104 M CB 1.485 33.999 32.600 -0.142 0.000 1.560 104 M HN 0.626 nan 8.290 nan 0.000 0.435 105 L N 3.079 124.345 121.223 0.072 0.000 1.994 105 L HA -0.023 4.318 4.340 0.003 0.000 0.208 105 L C 0.834 177.727 176.870 0.038 0.000 1.071 105 L CA 1.868 56.739 54.840 0.051 0.000 0.745 105 L CB -0.247 41.844 42.059 0.054 0.000 0.892 105 L HN 0.662 nan 8.230 nan 0.000 0.431 106 M N 0.357 119.985 119.600 0.047 0.000 2.182 106 M HA 0.294 4.775 4.480 0.003 0.000 0.285 106 M C -2.401 173.923 176.300 0.040 0.000 0.956 106 M CA -1.662 53.663 55.300 0.041 0.000 0.878 106 M CB 1.527 34.157 32.600 0.050 0.000 1.373 106 M HN -0.212 nan 8.290 nan 0.000 0.393 107 P HA 0.243 nan 4.420 nan 0.000 0.276 107 P C -0.994 176.312 177.300 0.011 0.000 1.235 107 P CA -0.296 62.802 63.100 -0.003 0.000 0.772 107 P CB 0.790 32.462 31.700 -0.046 0.000 0.871 108 K N 2.252 122.668 120.400 0.027 0.000 2.316 108 K HA 0.469 4.791 4.320 0.003 0.000 0.251 108 K C -1.041 175.569 176.600 0.016 0.000 0.934 108 K CA -0.657 55.642 56.287 0.020 0.000 0.802 108 K CB 1.670 34.188 32.500 0.030 0.000 1.171 108 K HN 0.350 nan 8.250 nan 0.000 0.426 109 Q N 2.922 122.723 119.800 0.001 0.000 2.359 109 Q HA 0.436 4.778 4.340 0.003 0.000 0.274 109 Q C -1.286 174.710 176.000 -0.007 0.000 1.074 109 Q CA -0.878 54.925 55.803 -0.001 0.000 0.810 109 Q CB 1.471 30.200 28.738 -0.015 0.000 1.342 109 Q HN 0.527 nan 8.270 nan 0.000 0.427 110 K N 1.334 121.730 120.400 -0.007 0.000 2.444 110 K HA 0.607 4.929 4.320 0.003 0.000 0.252 110 K C -1.386 175.206 176.600 -0.013 0.000 0.993 110 K CA -0.862 55.417 56.287 -0.013 0.000 0.847 110 K CB 2.387 34.877 32.500 -0.018 0.000 1.340 110 K HN 0.388 nan 8.250 nan 0.000 0.446 111 V N 1.575 121.480 119.914 -0.014 0.000 2.487 111 V HA 0.207 4.329 4.120 0.003 0.000 0.298 111 V C -0.894 175.193 176.094 -0.013 0.000 1.028 111 V CA -0.580 61.712 62.300 -0.013 0.000 0.860 111 V CB 1.588 33.406 31.823 -0.009 0.000 0.991 111 V HN 0.688 nan 8.190 nan 0.000 0.427 112 E N 4.026 124.216 120.200 -0.016 0.000 2.346 112 E HA 0.608 4.960 4.350 0.003 0.000 0.239 112 E C 0.332 176.928 176.600 -0.007 0.000 0.943 112 E CA 0.749 57.142 56.400 -0.011 0.000 0.751 112 E CB 0.776 30.467 29.700 -0.016 0.000 1.241 112 E HN 1.035 nan 8.360 nan 0.000 0.423 113 G N 5.001 113.804 108.800 0.005 0.000 2.553 113 G HA2 -0.241 3.721 3.960 0.003 0.000 0.242 113 G HA3 -0.241 3.721 3.960 0.003 0.000 0.242 113 G C -1.918 172.993 174.900 0.017 0.000 1.277 113 G CA -0.308 44.803 45.100 0.017 0.000 0.910 113 G HN 0.500 nan 8.290 nan 0.000 0.576 114 P HA 0.367 nan 4.420 nan 0.000 0.258 114 P C 0.033 177.341 177.300 0.014 0.000 1.559 114 P CA 0.406 63.532 63.100 0.043 0.000 0.855 114 P CB -0.316 31.438 31.700 0.090 0.000 1.594 115 L N -0.759 120.451 121.223 -0.022 0.000 2.354 115 L HA 0.532 4.874 4.340 0.003 0.000 0.269 115 L C -0.260 176.588 176.870 -0.037 0.000 1.005 115 L CA -1.061 53.741 54.840 -0.063 0.000 0.819 115 L CB 2.475 44.468 42.059 -0.109 0.000 1.311 115 L HN -0.071 nan 8.230 nan 0.000 0.423 116 C N 4.303 123.582 119.300 -0.035 0.000 2.345 116 C HA 0.681 5.143 4.460 0.003 0.000 0.323 116 C C -0.211 174.771 174.990 -0.013 0.000 1.276 116 C CA -0.482 58.526 59.018 -0.018 0.000 1.543 116 C CB -0.097 27.639 27.740 -0.008 0.000 2.211 116 C HN 0.624 nan 8.230 nan 0.000 0.493 117 I N 5.041 125.607 120.570 -0.007 0.000 2.493 117 I HA 0.618 4.790 4.170 0.003 0.000 0.298 117 I C -0.176 175.962 176.117 0.035 0.000 0.998 117 I CA -0.602 60.699 61.300 0.001 0.000 1.137 117 I CB 1.594 39.584 38.000 -0.017 0.000 1.310 117 I HN 0.523 nan 8.210 nan 0.000 0.445 118 R N 5.673 126.222 120.500 0.082 0.000 2.514 118 R HA 0.685 5.027 4.340 0.003 0.000 0.296 118 R C -1.375 175.053 176.300 0.214 0.000 1.012 118 R CA -0.302 55.897 56.100 0.165 0.000 0.897 118 R CB 2.003 32.494 30.300 0.320 0.000 1.184 118 R HN 0.539 nan 8.270 nan 0.000 0.440 119 I N 0.907 121.584 120.570 0.178 0.000 2.608 119 I HA 0.294 4.465 4.170 0.003 0.000 0.295 119 I C -0.626 175.621 176.117 0.216 0.000 1.049 119 I CA -1.138 60.276 61.300 0.190 0.000 1.063 119 I CB 2.237 40.297 38.000 0.100 0.000 1.248 119 I HN 0.485 nan 8.210 nan 0.000 0.424 120 D N 4.555 125.122 120.400 0.278 0.000 2.339 120 D HA 0.076 4.718 4.640 0.003 0.000 0.256 120 D C 0.822 177.201 176.300 0.132 0.000 1.214 120 D CA 0.088 54.210 54.000 0.203 0.000 0.877 120 D CB 1.080 42.040 40.800 0.267 0.000 1.111 120 D HN 0.354 nan 8.370 nan 0.000 0.478 121 Q N 2.917 122.780 119.800 0.105 0.000 2.436 121 Q HA -0.025 4.316 4.340 0.003 0.000 0.209 121 Q C 1.415 177.466 176.000 0.085 0.000 0.965 121 Q CA 0.551 56.414 55.803 0.101 0.000 0.910 121 Q CB 0.145 28.940 28.738 0.096 0.000 0.980 121 Q HN 0.617 nan 8.270 nan 0.000 0.491 122 A N 0.651 123.518 122.820 0.078 0.000 2.168 122 A HA 0.014 4.335 4.320 0.003 0.000 0.215 122 A C 0.993 178.610 177.584 0.055 0.000 1.152 122 A CA 0.271 52.344 52.037 0.062 0.000 0.716 122 A CB 0.052 19.088 19.000 0.061 0.000 0.794 122 A HN 0.110 nan 8.150 nan 0.000 0.465 123 I N 0.465 121.072 120.570 0.062 0.000 2.396 123 I HA 0.479 4.651 4.170 0.003 0.000 0.292 123 I C -0.025 176.111 176.117 0.032 0.000 0.999 123 I CA 0.171 61.499 61.300 0.047 0.000 1.310 123 I CB 0.657 38.687 38.000 0.050 0.000 1.404 123 I HN 0.246 nan 8.210 nan 0.000 0.496 124 M N 4.613 124.223 119.600 0.017 0.000 2.465 124 M HA 0.304 4.785 4.480 0.003 0.000 0.284 124 M C -0.509 175.789 176.300 -0.002 0.000 1.212 124 M CA -0.585 54.716 55.300 0.001 0.000 0.910 124 M CB 2.726 35.319 32.600 -0.013 0.000 1.725 124 M HN 0.533 nan 8.290 nan 0.000 0.477 125 D N -0.417 119.978 120.400 -0.009 0.000 3.077 125 D HA -0.130 4.512 4.640 0.003 0.000 0.212 125 D C -0.438 175.861 176.300 -0.001 0.000 1.125 125 D CA 1.258 55.252 54.000 -0.009 0.000 0.970 125 D CB -0.812 39.980 40.800 -0.013 0.000 1.110 125 D HN 0.562 nan 8.370 nan 0.000 0.419 126 K N 0.472 120.875 120.400 0.004 0.000 2.123 126 K HA 0.366 4.688 4.320 0.003 0.000 0.248 126 K C 0.347 176.953 176.600 0.009 0.000 0.969 126 K CA -0.662 55.630 56.287 0.008 0.000 0.882 126 K CB 1.015 33.522 32.500 0.011 0.000 1.080 126 K HN -0.064 nan 8.250 nan 0.000 0.441 127 N N 1.973 120.680 118.700 0.012 0.000 2.488 127 N HA 0.265 5.007 4.740 0.003 0.000 0.274 127 N C -0.491 175.029 175.510 0.017 0.000 1.111 127 N CA 0.081 53.139 53.050 0.014 0.000 0.974 127 N CB 0.796 39.292 38.487 0.014 0.000 1.089 127 N HN 0.360 nan 8.380 nan 0.000 0.465 128 I N 1.163 121.742 120.570 0.014 0.000 2.846 128 I HA 0.435 4.607 4.170 0.003 0.000 0.307 128 I C -0.414 175.716 176.117 0.022 0.000 1.053 128 I CA -0.955 60.354 61.300 0.016 0.000 1.050 128 I CB 2.089 40.082 38.000 -0.012 0.000 1.239 128 I HN 0.281 nan 8.210 nan 0.000 0.439 129 M N 5.413 125.042 119.600 0.049 0.000 2.267 129 M HA 0.474 4.956 4.480 0.003 0.000 0.289 129 M C -2.050 174.294 176.300 0.074 0.000 1.043 129 M CA -0.208 55.122 55.300 0.049 0.000 0.928 129 M CB 1.780 34.412 32.600 0.052 0.000 1.613 129 M HN 0.337 nan 8.290 nan 0.000 0.450 130 L N 5.181 126.408 121.223 0.007 0.000 2.265 130 L HA 0.516 4.858 4.340 0.003 0.000 0.288 130 L C -0.306 176.588 176.870 0.039 0.000 1.058 130 L CA -0.466 54.363 54.840 -0.018 0.000 0.809 130 L CB 0.877 42.855 42.059 -0.134 0.000 1.179 130 L HN 0.734 nan 8.230 nan 0.000 0.429 131 K N 2.574 123.048 120.400 0.124 0.000 2.328 131 K HA 0.882 5.203 4.320 0.003 0.000 0.246 131 K C -0.938 175.741 176.600 0.132 0.000 0.955 131 K CA -0.632 55.737 56.287 0.137 0.000 0.817 131 K CB 2.689 35.287 32.500 0.162 0.000 1.208 131 K HN 0.663 nan 8.250 nan 0.000 0.432 132 A N 1.930 124.854 122.820 0.173 0.000 2.572 132 A HA 0.592 4.913 4.320 0.003 0.000 0.295 132 A C -1.552 176.237 177.584 0.341 0.000 1.072 132 A CA -0.893 51.278 52.037 0.223 0.000 0.691 132 A CB 1.284 20.363 19.000 0.130 0.000 1.291 132 A HN 0.667 nan 8.150 nan 0.000 0.404 133 N N 0.373 119.247 118.700 0.291 0.000 2.372 133 N HA 0.878 5.619 4.740 0.003 0.000 0.291 133 N C -0.992 174.752 175.510 0.391 0.000 1.024 133 N CA -0.023 53.130 53.050 0.171 0.000 0.873 133 N CB 1.192 39.729 38.487 0.083 0.000 1.206 133 N HN 0.666 nan 8.380 nan 0.000 0.486 134 F N -1.871 118.117 119.950 0.064 0.000 2.799 134 F HA 0.520 5.045 4.527 -0.003 0.000 0.316 134 F C -0.810 175.102 175.800 0.186 0.000 1.155 134 F CA -1.366 56.721 58.000 0.145 0.000 0.916 134 F CB 0.557 39.606 39.000 0.082 0.000 1.294 134 F HN 0.274 nan 8.300 nan 0.000 0.447 135 S N 1.014 116.889 115.700 0.292 0.000 2.509 135 S HA 0.833 5.305 4.470 0.003 0.000 0.297 135 S C -1.304 173.346 174.600 0.083 0.000 1.118 135 S CA -0.689 57.586 58.200 0.125 0.000 1.074 135 S CB 1.770 65.012 63.200 0.071 0.000 1.038 135 S HN 0.816 nan 8.310 nan 0.000 0.498 136 V N 3.814 123.666 119.914 -0.103 0.000 2.459 136 V HA 0.596 4.718 4.120 0.003 0.000 0.295 136 V C -0.458 175.542 176.094 -0.157 0.000 1.029 136 V CA -0.744 61.452 62.300 -0.173 0.000 0.874 136 V CB 1.409 32.895 31.823 -0.563 0.000 0.985 136 V HN 0.974 nan 8.190 nan 0.000 0.438 137 I N 4.681 125.185 120.570 -0.109 0.000 2.647 137 I HA 0.453 4.625 4.170 0.003 0.000 0.295 137 I C -0.432 175.640 176.117 -0.075 0.000 1.078 137 I CA -0.687 60.473 61.300 -0.234 0.000 1.048 137 I CB 1.567 39.357 38.000 -0.350 0.000 1.239 137 I HN 0.791 nan 8.210 nan 0.000 0.421 138 F N 5.537 125.509 119.950 0.037 0.000 3.067 138 F HA -0.270 4.258 4.527 0.002 0.000 0.279 138 F C 0.853 176.709 175.800 0.092 0.000 0.945 138 F CA 0.984 59.017 58.000 0.055 0.000 0.948 138 F CB -1.253 37.774 39.000 0.045 0.000 0.898 138 F HN 0.744 nan 8.300 nan 0.000 0.746 139 D N -1.024 119.514 120.400 0.230 0.000 3.006 139 D HA -0.207 4.435 4.640 0.003 0.000 0.205 139 D C -0.021 176.533 176.300 0.423 0.000 1.075 139 D CA 1.329 55.517 54.000 0.312 0.000 1.000 139 D CB -0.065 40.893 40.800 0.264 0.000 1.097 139 D HN 0.403 nan 8.370 nan 0.000 0.426 140 R N -0.107 120.570 120.500 0.296 0.000 2.740 140 R HA 0.484 4.825 4.340 0.003 0.000 0.273 140 R C -0.440 175.983 176.300 0.204 0.000 0.998 140 R CA -1.024 55.265 56.100 0.315 0.000 0.900 140 R CB 0.750 31.193 30.300 0.238 0.000 1.223 140 R HN 0.185 nan 8.270 nan 0.000 0.466 141 L N 1.607 122.977 121.223 0.245 0.000 2.559 141 L HA -0.092 4.250 4.340 0.003 0.000 0.282 141 L C 1.311 178.277 176.870 0.159 0.000 1.232 141 L CA 0.906 55.876 54.840 0.215 0.000 0.885 141 L CB 0.459 42.572 42.059 0.090 0.000 1.131 141 L HN 0.788 nan 8.230 nan 0.000 0.498 142 E N 1.612 121.905 120.200 0.156 0.000 2.176 142 E HA 0.146 4.498 4.350 0.003 0.000 0.194 142 E C -0.448 176.215 176.600 0.105 0.000 0.947 142 E CA 0.145 56.602 56.400 0.095 0.000 0.960 142 E CB 0.694 30.416 29.700 0.037 0.000 1.002 142 E HN 0.719 nan 8.360 nan 0.000 0.479 143 T N 1.330 115.975 114.554 0.152 0.000 2.848 143 T HA 0.404 4.756 4.350 0.003 0.000 0.285 143 T C -1.123 173.786 174.700 0.348 0.000 0.995 143 T CA -0.591 61.623 62.100 0.191 0.000 0.970 143 T CB 1.800 70.698 68.868 0.050 0.000 0.976 143 T HN 0.114 nan 8.240 nan 0.000 0.441 144 L N 4.046 125.550 121.223 0.469 0.000 2.276 144 L HA 0.528 4.870 4.340 0.003 0.000 0.286 144 L C 0.544 177.564 176.870 0.250 0.000 1.061 144 L CA 0.050 55.052 54.840 0.270 0.000 0.807 144 L CB 0.289 42.363 42.059 0.025 0.000 1.177 144 L HN 0.744 nan 8.230 nan 0.000 0.429 145 I N 4.027 124.741 120.570 0.240 0.000 2.364 145 I HA 0.113 4.285 4.170 0.003 0.000 0.241 145 I C -0.367 175.825 176.117 0.125 0.000 1.082 145 I CA 0.555 61.965 61.300 0.183 0.000 1.401 145 I CB 0.221 38.349 38.000 0.214 0.000 1.126 145 I HN 0.465 nan 8.210 nan 0.000 0.429 146 L N -0.028 121.270 121.223 0.125 0.000 2.549 146 L HA 0.515 4.857 4.340 0.003 0.000 0.259 146 L C -1.536 175.372 176.870 0.063 0.000 0.934 146 L CA -0.283 54.600 54.840 0.072 0.000 0.865 146 L CB 1.974 44.076 42.059 0.072 0.000 1.352 146 L HN -0.049 nan 8.230 nan 0.000 0.410 147 L N 4.178 125.402 121.223 0.001 0.000 2.362 147 L HA 0.799 5.141 4.340 0.003 0.000 0.271 147 L C -1.106 175.706 176.870 -0.095 0.000 1.002 147 L CA -0.323 54.499 54.840 -0.030 0.000 0.818 147 L CB 1.501 43.511 42.059 -0.080 0.000 1.298 147 L HN 0.734 nan 8.230 nan 0.000 0.420 148 R N 3.206 123.630 120.500 -0.126 0.000 2.740 148 R HA 0.719 5.061 4.340 0.003 0.000 0.273 148 R C -1.360 174.712 176.300 -0.379 0.000 0.998 148 R CA -0.896 54.997 56.100 -0.344 0.000 0.900 148 R CB 2.099 32.089 30.300 -0.517 0.000 1.223 148 R HN 0.725 nan 8.270 nan 0.000 0.466 149 A N 2.463 124.963 122.820 -0.533 0.000 2.274 149 A HA 0.632 4.954 4.320 0.003 0.000 0.309 149 A C -1.057 176.202 177.584 -0.543 0.000 1.226 149 A CA -0.213 51.590 52.037 -0.390 0.000 0.853 149 A CB 0.067 18.883 19.000 -0.308 0.000 1.146 149 A HN 0.539 nan 8.150 nan 0.000 0.518 150 F N 1.906 121.765 119.950 -0.152 0.000 2.449 150 F HA 0.374 4.902 4.527 0.002 0.000 0.342 150 F C 1.293 177.045 175.800 -0.080 0.000 1.127 150 F CA -0.202 57.726 58.000 -0.119 0.000 0.975 150 F CB 2.206 41.150 39.000 -0.092 0.000 1.146 150 F HN 0.704 nan 8.300 nan 0.000 0.444 151 T N -0.896 113.717 114.554 0.098 0.000 2.802 151 T HA 0.094 4.445 4.350 0.003 0.000 0.305 151 T C 1.109 175.860 174.700 0.086 0.000 1.053 151 T CA -0.507 61.633 62.100 0.067 0.000 1.058 151 T CB 0.838 69.732 68.868 0.044 0.000 0.988 151 T HN 0.729 nan 8.240 nan 0.000 0.539 152 E N 0.652 120.881 120.200 0.048 0.000 2.130 152 E HA -0.192 4.160 4.350 0.003 0.000 0.196 152 E C 1.991 178.610 176.600 0.032 0.000 0.998 152 E CA 1.565 57.984 56.400 0.031 0.000 0.806 152 E CB -0.158 29.553 29.700 0.018 0.000 0.738 152 E HN 0.776 nan 8.360 nan 0.000 0.459 153 E N -0.700 119.525 120.200 0.041 0.000 2.333 153 E HA -0.070 4.282 4.350 0.003 0.000 0.198 153 E C 1.066 177.702 176.600 0.060 0.000 1.007 153 E CA 0.797 57.222 56.400 0.042 0.000 0.845 153 E CB 0.100 29.824 29.700 0.040 0.000 0.766 153 E HN 0.403 nan 8.360 nan 0.000 0.507 154 G N -0.762 108.097 108.800 0.098 0.000 2.138 154 G HA2 -0.161 3.800 3.960 0.003 0.000 0.193 154 G HA3 -0.161 3.800 3.960 0.003 0.000 0.193 154 G C 0.067 175.125 174.900 0.263 0.000 0.998 154 G CA -0.171 45.020 45.100 0.152 0.000 0.668 154 G HN 0.477 nan 8.290 nan 0.000 0.516 155 A N -0.069 122.862 122.820 0.186 0.000 2.324 155 A HA 0.838 5.160 4.320 0.003 0.000 0.330 155 A C 0.212 177.725 177.584 -0.119 0.000 1.165 155 A CA -0.683 51.400 52.037 0.075 0.000 0.813 155 A CB 0.820 19.854 19.000 0.056 0.000 1.197 155 A HN 0.698 nan 8.150 nan 0.000 0.484 156 I N 3.073 123.473 120.570 -0.283 0.000 2.322 156 I HA 0.164 4.336 4.170 0.003 0.000 0.292 156 I C 0.932 176.645 176.117 -0.673 0.000 1.060 156 I CA -0.139 60.721 61.300 -0.733 0.000 1.309 156 I CB 1.208 38.668 38.000 -0.901 0.000 1.415 156 I HN 0.546 nan 8.210 nan 0.000 0.492 157 V N 2.501 122.025 119.914 -0.650 0.000 3.528 157 V HA 0.621 4.743 4.120 0.003 0.000 0.294 157 V C 0.642 176.432 176.094 -0.506 0.000 1.404 157 V CA 0.163 62.238 62.300 -0.375 0.000 1.065 157 V CB -0.115 31.626 31.823 -0.137 0.000 0.904 157 V HN 0.781 nan 8.190 nan 0.000 0.435 158 G N -0.458 107.789 108.800 -0.921 0.000 2.506 158 G HA2 0.606 4.568 3.960 0.003 0.000 0.292 158 G HA3 0.606 4.568 3.960 0.003 0.000 0.292 158 G C -2.003 172.555 174.900 -0.570 0.000 1.425 158 G CA -0.354 44.405 45.100 -0.568 0.000 0.788 158 G HN 0.236 nan 8.290 nan 0.000 0.490 159 E N -0.584 119.507 120.200 -0.180 0.000 2.354 159 E HA 0.500 4.852 4.350 0.003 0.000 0.283 159 E C -1.568 175.012 176.600 -0.034 0.000 0.938 159 E CA -0.660 55.680 56.400 -0.101 0.000 0.777 159 E CB 2.261 32.019 29.700 0.098 0.000 1.222 159 E HN 0.436 nan 8.360 nan 0.000 0.423 160 I N 2.791 123.322 120.570 -0.066 0.000 2.433 160 I HA 0.395 4.567 4.170 0.003 0.000 0.292 160 I C -0.467 175.622 176.117 -0.048 0.000 1.001 160 I CA -0.491 60.773 61.300 -0.061 0.000 1.119 160 I CB 1.949 39.889 38.000 -0.100 0.000 1.289 160 I HN 0.453 nan 8.210 nan 0.000 0.438 161 S N 6.670 122.347 115.700 -0.038 0.000 2.541 161 S HA 0.675 5.147 4.470 0.003 0.000 0.280 161 S C -3.049 171.525 174.600 -0.043 0.000 1.112 161 S CA -1.563 56.624 58.200 -0.022 0.000 0.925 161 S CB 2.449 65.657 63.200 0.014 0.000 1.067 161 S HN 0.267 nan 8.310 nan 0.000 0.479 162 P HA 0.363 nan 4.420 nan 0.000 0.281 162 P C -0.858 176.463 177.300 0.035 0.000 1.252 162 P CA -0.460 62.631 63.100 -0.015 0.000 0.778 162 P CB 0.544 32.289 31.700 0.075 0.000 0.895 163 L N 5.992 127.237 121.223 0.036 0.000 2.326 163 L HA 0.389 4.730 4.340 0.003 0.000 0.278 163 L C -1.833 175.074 176.870 0.062 0.000 1.092 163 L CA -2.115 52.748 54.840 0.039 0.000 0.810 163 L CB 0.550 42.624 42.059 0.024 0.000 1.153 163 L HN 0.216 nan 8.230 nan 0.000 0.439 164 P HA 0.203 nan 4.420 nan 0.000 0.281 164 P C -0.956 176.366 177.300 0.036 0.000 1.286 164 P CA -0.247 62.880 63.100 0.046 0.000 0.772 164 P CB 1.161 32.879 31.700 0.030 0.000 0.862 165 S N 0.285 116.009 115.700 0.040 0.000 2.596 165 S HA 0.649 5.120 4.470 0.003 0.000 0.270 165 S C 1.116 175.728 174.600 0.021 0.000 1.155 165 S CA -0.595 57.622 58.200 0.028 0.000 0.827 165 S CB 0.203 63.422 63.200 0.031 0.000 1.130 165 S HN 0.152 nan 8.310 nan 0.000 0.467 166 F N 0.923 120.882 119.950 0.014 0.000 2.075 166 F HA 0.133 4.662 4.527 0.003 0.000 0.297 166 F C 0.439 176.243 175.800 0.006 0.000 1.113 166 F CA 1.993 59.998 58.000 0.008 0.000 1.218 166 F CB -3.293 35.712 39.000 0.007 0.000 0.984 166 F HN 0.741 nan 8.300 nan 0.000 0.472 167 P HA 0.120 nan 4.420 nan 0.000 0.218 167 P C 1.386 178.687 177.300 0.002 0.000 1.154 167 P CA 2.086 65.194 63.100 0.013 0.000 0.872 167 P CB -0.671 31.044 31.700 0.025 0.000 0.790 168 G N -0.567 108.235 108.800 0.003 0.000 2.826 168 G HA2 -0.109 3.853 3.960 0.003 0.000 0.233 168 G HA3 -0.109 3.853 3.960 0.003 0.000 0.233 168 G C -0.511 174.400 174.900 0.019 0.000 1.296 168 G CA -0.063 45.011 45.100 -0.043 0.000 1.001 168 G HN 0.812 nan 8.290 nan 0.000 0.576 169 H N -0.989 118.094 119.070 0.023 0.000 3.081 169 H HA 0.580 5.137 4.556 0.001 0.000 0.322 169 H C -0.482 174.864 175.328 0.029 0.000 1.266 169 H CA 0.208 56.270 56.048 0.023 0.000 1.279 169 H CB 1.053 30.827 29.762 0.021 0.000 1.954 169 H HN 1.296 nan 8.280 nan 0.000 0.530 170 T N -0.450 114.234 114.554 0.216 0.000 2.952 170 T HA 0.341 4.692 4.350 0.003 0.000 0.286 170 T C 1.281 176.089 174.700 0.180 0.000 1.024 170 T CA -0.747 61.442 62.100 0.149 0.000 1.029 170 T CB 1.621 70.545 68.868 0.092 0.000 1.094 170 T HN 0.676 nan 8.240 nan 0.000 0.515 171 I N 0.382 121.034 120.570 0.137 0.000 2.423 171 I HA -0.141 4.031 4.170 0.003 0.000 0.254 171 I C 2.049 178.227 176.117 0.102 0.000 1.151 171 I CA 1.562 62.934 61.300 0.120 0.000 1.421 171 I CB -0.022 38.046 38.000 0.113 0.000 1.079 171 I HN 0.734 nan 8.210 nan 0.000 0.431 172 E N 0.807 121.062 120.200 0.092 0.000 2.046 172 E HA -0.188 4.164 4.350 0.003 0.000 0.190 172 E C 1.777 178.421 176.600 0.073 0.000 0.982 172 E CA 1.122 57.569 56.400 0.079 0.000 0.800 172 E CB -0.232 29.506 29.700 0.063 0.000 0.756 172 E HN 0.429 nan 8.360 nan 0.000 0.449 173 D N -0.150 120.293 120.400 0.071 0.000 2.126 173 D HA -0.168 4.474 4.640 0.003 0.000 0.190 173 D C 1.999 178.307 176.300 0.014 0.000 1.001 173 D CA 1.270 55.297 54.000 0.046 0.000 0.841 173 D CB -0.357 40.480 40.800 0.062 0.000 0.949 173 D HN 0.035 nan 8.370 nan 0.000 0.446 174 V N 0.995 120.916 119.914 0.012 0.000 2.261 174 V HA -0.253 3.869 4.120 0.003 0.000 0.246 174 V C 2.379 178.473 176.094 0.001 0.000 1.047 174 V CA 1.754 64.030 62.300 -0.040 0.000 1.015 174 V CB -0.391 31.405 31.823 -0.044 0.000 0.642 174 V HN 0.179 nan 8.190 nan 0.000 0.446 175 K N 0.082 120.537 120.400 0.090 0.000 2.152 175 K HA -0.173 4.149 4.320 0.003 0.000 0.206 175 K C 2.009 178.741 176.600 0.221 0.000 1.048 175 K CA 1.479 57.906 56.287 0.233 0.000 0.933 175 K CB -0.260 32.398 32.500 0.263 0.000 0.721 175 K HN 0.478 nan 8.250 nan 0.000 0.447 176 N N 0.929 119.696 118.700 0.113 0.000 2.092 176 N HA -0.115 4.626 4.740 0.003 0.000 0.189 176 N C 1.861 177.391 175.510 0.034 0.000 1.040 176 N CA 1.344 54.444 53.050 0.083 0.000 0.845 176 N CB -0.533 37.983 38.487 0.049 0.000 1.017 176 N HN 0.128 nan 8.380 nan 0.000 0.426 177 A N 1.938 124.753 122.820 -0.009 0.000 1.896 177 A HA -0.195 4.127 4.320 0.003 0.000 0.220 177 A C 2.356 179.882 177.584 -0.095 0.000 1.206 177 A CA 1.524 53.529 52.037 -0.053 0.000 0.647 177 A CB -1.054 17.899 19.000 -0.079 0.000 0.828 177 A HN 0.284 nan 8.150 nan 0.000 0.455 178 I N -0.622 119.856 120.570 -0.154 0.000 2.286 178 I HA -0.218 3.953 4.170 0.003 0.000 0.248 178 I C 2.643 178.574 176.117 -0.308 0.000 1.115 178 I CA 1.138 62.230 61.300 -0.346 0.000 1.392 178 I CB -0.576 37.012 38.000 -0.686 0.000 1.065 178 I HN 0.436 nan 8.210 nan 0.000 0.418 179 G N 0.164 108.912 108.800 -0.085 0.000 2.408 179 G HA2 -0.141 3.821 3.960 0.003 0.000 0.217 179 G HA3 -0.141 3.821 3.960 0.003 0.000 0.217 179 G C 1.689 176.608 174.900 0.031 0.000 1.150 179 G CA 0.616 45.774 45.100 0.096 0.000 0.776 179 G HN 0.241 nan 8.290 nan 0.000 0.542 180 V N 0.526 120.438 119.914 -0.003 0.000 2.379 180 V HA -0.079 4.042 4.120 0.003 0.000 0.245 180 V C 2.627 178.704 176.094 -0.029 0.000 1.044 180 V CA 1.411 63.703 62.300 -0.014 0.000 1.036 180 V CB -0.334 31.477 31.823 -0.021 0.000 0.664 180 V HN 0.341 nan 8.190 nan 0.000 0.453 181 L N 0.156 121.342 121.223 -0.062 0.000 1.970 181 L HA -0.160 4.181 4.340 0.003 0.000 0.212 181 L C 2.211 179.050 176.870 -0.053 0.000 1.071 181 L CA 2.030 56.828 54.840 -0.069 0.000 0.751 181 L CB -0.559 41.429 42.059 -0.117 0.000 0.889 181 L HN 0.202 nan 8.230 nan 0.000 0.432 182 I N -0.574 119.948 120.570 -0.080 0.000 2.163 182 I HA -0.279 3.892 4.170 0.003 0.000 0.243 182 I C 2.473 178.609 176.117 0.032 0.000 1.085 182 I CA 1.409 62.687 61.300 -0.038 0.000 1.347 182 I CB -1.154 36.819 38.000 -0.045 0.000 1.044 182 I HN 0.471 nan 8.210 nan 0.000 0.408 183 G N 0.539 109.365 108.800 0.044 0.000 2.459 183 G HA2 -0.237 3.724 3.960 0.003 0.000 0.217 183 G HA3 -0.237 3.724 3.960 0.003 0.000 0.217 183 G C 1.713 176.672 174.900 0.099 0.000 1.183 183 G CA 0.940 46.083 45.100 0.072 0.000 0.776 183 G HN 0.501 nan 8.290 nan 0.000 0.552 184 G N 0.761 109.596 108.800 0.059 0.000 2.446 184 G HA2 -0.185 3.776 3.960 0.003 0.000 0.217 184 G HA3 -0.185 3.776 3.960 0.003 0.000 0.217 184 G C 1.836 176.825 174.900 0.148 0.000 1.168 184 G CA 0.837 45.993 45.100 0.094 0.000 0.771 184 G HN 0.417 nan 8.290 nan 0.000 0.551 185 L N -0.007 121.267 121.223 0.085 0.000 2.046 185 L HA -0.084 4.257 4.340 0.003 0.000 0.208 185 L C 2.934 179.858 176.870 0.090 0.000 1.077 185 L CA 1.443 56.325 54.840 0.070 0.000 0.747 185 L CB -0.400 41.670 42.059 0.019 0.000 0.896 185 L HN 0.340 nan 8.230 nan 0.000 0.432 186 E N -0.913 119.352 120.200 0.107 0.000 2.107 186 E HA -0.239 4.113 4.350 0.003 0.000 0.191 186 E C 1.915 178.602 176.600 0.144 0.000 0.982 186 E CA 0.807 57.268 56.400 0.102 0.000 0.809 186 E CB -0.226 29.535 29.700 0.101 0.000 0.756 186 E HN 0.543 nan 8.360 nan 0.000 0.459 187 W N 2.326 123.633 121.300 0.011 0.000 2.308 187 W HA -0.238 4.424 4.660 0.003 0.000 0.301 187 W C 0.272 176.797 176.519 0.011 0.000 1.220 187 W CA 1.482 58.833 57.345 0.011 0.000 1.240 187 W CB -0.138 29.328 29.460 0.011 0.000 1.142 187 W HN 0.013 nan 8.180 nan 0.000 0.521 188 N N 1.318 120.032 118.700 0.024 0.000 2.389 188 N HA -0.024 4.717 4.740 0.003 0.000 0.237 188 N C -0.587 174.884 175.510 -0.065 0.000 1.148 188 N CA 0.424 53.427 53.050 -0.079 0.000 0.854 188 N CB -0.251 38.254 38.487 0.031 0.000 1.115 188 N HN -0.028 nan 8.380 nan 0.000 0.492 189 D N -0.543 119.813 120.400 -0.074 0.000 3.012 189 D HA -0.178 4.463 4.640 0.003 0.000 0.222 189 D C -0.564 175.725 176.300 -0.018 0.000 1.167 189 D CA 0.867 54.834 54.000 -0.054 0.000 0.854 189 D CB -1.236 39.515 40.800 -0.082 0.000 1.107 189 D HN 0.459 nan 8.370 nan 0.000 0.421 190 N N 0.311 119.013 118.700 0.003 0.000 2.445 190 N HA 0.268 5.009 4.740 0.003 0.000 0.264 190 N C 0.117 175.636 175.510 0.015 0.000 1.227 190 N CA 0.276 53.332 53.050 0.010 0.000 0.963 190 N CB 0.786 39.281 38.487 0.014 0.000 1.188 190 N HN -0.099 nan 8.380 nan 0.000 0.491 191 T N 0.578 115.140 114.554 0.014 0.000 2.788 191 T HA 0.328 4.679 4.350 0.003 0.000 0.296 191 T C 0.088 174.799 174.700 0.017 0.000 1.009 191 T CA -0.599 61.512 62.100 0.019 0.000 0.949 191 T CB 0.779 69.658 68.868 0.018 0.000 0.946 191 T HN 0.079 nan 8.240 nan 0.000 0.453 192 V N 5.114 125.039 119.914 0.019 0.000 2.439 192 V HA 0.489 4.611 4.120 0.003 0.000 0.282 192 V C 0.485 176.588 176.094 0.015 0.000 1.039 192 V CA -0.817 61.486 62.300 0.004 0.000 0.913 192 V CB 1.078 32.891 31.823 -0.016 0.000 0.983 192 V HN 0.707 nan 8.190 nan 0.000 0.460 193 R N 2.447 122.952 120.500 0.008 0.000 2.787 193 R HA 0.799 5.141 4.340 0.003 0.000 0.271 193 R C -0.887 175.407 176.300 -0.010 0.000 0.993 193 R CA -0.691 55.421 56.100 0.020 0.000 0.993 193 R CB 2.408 32.723 30.300 0.024 0.000 1.155 193 R HN 0.635 nan 8.270 nan 0.000 0.486 194 V N -1.128 118.789 119.914 0.004 0.000 2.715 194 V HA 0.482 4.603 4.120 0.003 0.000 0.310 194 V C 0.377 176.485 176.094 0.024 0.000 1.054 194 V CA -0.839 61.442 62.300 -0.032 0.000 0.928 194 V CB 1.823 33.574 31.823 -0.119 0.000 1.007 194 V HN 0.954 nan 8.190 nan 0.000 0.437 195 S N 3.733 119.448 115.700 0.026 0.000 2.569 195 S HA 0.158 4.630 4.470 0.003 0.000 0.274 195 S C 0.984 175.626 174.600 0.071 0.000 1.353 195 S CA -0.059 58.171 58.200 0.051 0.000 1.023 195 S CB 0.439 63.684 63.200 0.074 0.000 0.876 195 S HN 0.878 nan 8.310 nan 0.000 0.540 196 K N 1.297 121.731 120.400 0.057 0.000 2.063 196 K HA -0.119 4.203 4.320 0.003 0.000 0.208 196 K C 2.472 179.108 176.600 0.060 0.000 1.048 196 K CA 2.004 58.317 56.287 0.043 0.000 0.928 196 K CB -1.528 30.986 32.500 0.023 0.000 0.713 196 K HN 0.972 nan 8.250 nan 0.000 0.442 197 T N -0.257 114.381 114.554 0.139 0.000 2.904 197 T HA -0.009 4.343 4.350 0.003 0.000 0.267 197 T C 2.206 177.152 174.700 0.410 0.000 1.059 197 T CA 0.600 62.877 62.100 0.296 0.000 1.137 197 T CB -0.317 68.801 68.868 0.417 0.000 0.879 197 T HN 0.046 nan 8.240 nan 0.000 0.467 198 L N 0.369 121.751 121.223 0.266 0.000 2.109 198 L HA 0.024 4.365 4.340 0.003 0.000 0.207 198 L C 3.093 180.061 176.870 0.163 0.000 1.086 198 L CA 1.016 55.938 54.840 0.136 0.000 0.760 198 L CB -0.527 41.537 42.059 0.007 0.000 0.910 198 L HN 0.266 nan 8.230 nan 0.000 0.437 199 Q N 0.628 120.518 119.800 0.151 0.000 2.030 199 Q HA -0.275 4.067 4.340 0.003 0.000 0.204 199 Q C 2.231 178.252 176.000 0.034 0.000 0.986 199 Q CA 1.891 57.780 55.803 0.143 0.000 0.843 199 Q CB -0.155 28.638 28.738 0.090 0.000 0.904 199 Q HN 0.119 nan 8.270 nan 0.000 0.420 200 R N -1.143 119.300 120.500 -0.095 0.000 2.120 200 R HA -0.081 4.260 4.340 0.003 0.000 0.234 200 R C 0.890 176.925 176.300 -0.442 0.000 1.123 200 R CA 1.709 57.573 56.100 -0.393 0.000 0.975 200 R CB -0.207 29.647 30.300 -0.743 0.000 0.866 200 R HN 0.407 nan 8.270 nan 0.000 0.446 201 F N -2.909 117.131 119.950 0.150 0.000 2.789 201 F HA 0.490 5.021 4.527 0.006 0.000 0.320 201 F C 1.379 177.238 175.800 0.098 0.000 1.079 201 F CA 0.187 58.282 58.000 0.157 0.000 1.205 201 F CB 0.512 39.689 39.000 0.295 0.000 1.046 201 F HN 0.130 nan 8.300 nan 0.000 0.586 202 A N -1.735 121.217 122.820 0.220 0.000 1.852 202 A HA 0.090 4.412 4.320 0.003 0.000 0.205 202 A C 1.280 179.020 177.584 0.260 0.000 1.757 202 A CA -0.227 51.912 52.037 0.169 0.000 1.088 202 A CB -0.726 18.297 19.000 0.038 0.000 1.079 202 A HN 0.419 nan 8.150 nan 0.000 0.524 203 W N 2.408 123.697 121.300 -0.018 0.000 3.353 203 W HA 0.295 4.956 4.660 0.002 0.000 0.304 203 W C 0.827 177.338 176.519 -0.013 0.000 1.273 203 W CA 0.032 57.366 57.345 -0.018 0.000 1.773 203 W CB 0.051 29.496 29.460 -0.024 0.000 1.095 203 W HN 0.431 nan 8.180 nan 0.000 0.676 204 G N 1.803 110.641 108.800 0.063 0.000 2.568 204 G HA2 0.142 4.103 3.960 0.003 0.000 0.231 204 G HA3 0.142 4.103 3.960 0.003 0.000 0.231 204 G C -0.282 174.543 174.900 -0.124 0.000 1.261 204 G CA 0.054 45.133 45.100 -0.035 0.000 0.855 204 G HN 0.116 nan 8.290 nan 0.000 0.576 205 S N 0.000 115.627 115.700 -0.121 0.000 2.498 205 S HA 0.000 4.472 4.470 0.003 0.000 0.327 205 S CA 0.000 58.121 58.200 -0.131 0.000 1.107 205 S CB 0.000 63.107 63.200 -0.155 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517