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 3hg0_1_C DATA FIRST_RESID 32 DATA SEQUENCE GGNVVHKTGD ETIAGKKTFT GNVEVNGSLT LPTKSWSGEL GGGIILSLRK DATA SEQUENCE KGTTVEYSIG GEISSSILAN SNLVNRSVPN EFCPRNRCSL VGHMVGGWNA DATA SEQUENCE FHIDIPSSGV CQWFGPTASS GTPRGTGTYP ID 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.969 174.900 0.115 0.000 0.946 32 G CA 0.000 45.158 45.100 0.097 0.000 0.502 33 G N 0.759 109.598 108.800 0.064 0.000 2.403 33 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.216 33 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.216 33 G C 0.938 175.863 174.900 0.041 0.000 1.154 33 G CA 0.831 45.965 45.100 0.057 0.000 0.784 33 G HN 0.390 nan 8.290 nan 0.000 0.538 34 N N -0.654 118.054 118.700 0.013 0.000 2.458 34 N HA 0.342 5.082 4.740 -0.000 0.000 0.274 34 N C -1.254 174.229 175.510 -0.045 0.000 1.242 34 N CA -0.147 52.898 53.050 -0.008 0.000 0.904 34 N CB 1.013 39.494 38.487 -0.010 0.000 1.206 34 N HN 0.008 nan 8.380 nan 0.000 0.510 35 V N 0.404 120.267 119.914 -0.084 0.000 2.604 35 V HA 0.455 4.575 4.120 -0.000 0.000 0.305 35 V C -0.440 175.458 176.094 -0.326 0.000 1.043 35 V CA -0.757 61.417 62.300 -0.210 0.000 0.888 35 V CB 2.051 33.708 31.823 -0.277 0.000 0.995 35 V HN -0.173 nan 8.190 nan 0.000 0.429 36 V N 6.902 126.669 119.914 -0.244 0.000 2.455 36 V HA 0.358 4.477 4.120 -0.000 0.000 0.273 36 V C -0.080 175.865 176.094 -0.248 0.000 1.045 36 V CA -0.190 62.014 62.300 -0.159 0.000 0.976 36 V CB 0.705 32.498 31.823 -0.050 0.000 0.993 36 V HN 0.967 nan 8.190 nan 0.000 0.475 37 H N 3.016 122.097 119.070 0.018 0.000 2.559 37 H HA 0.455 5.011 4.556 -0.000 0.000 0.343 37 H C 0.324 175.664 175.328 0.020 0.000 1.209 37 H CA -0.907 55.151 56.048 0.017 0.000 1.287 37 H CB 0.969 30.739 29.762 0.013 0.000 1.650 37 H HN 0.497 nan 8.280 nan 0.000 0.567 38 K N 0.441 120.935 120.400 0.157 0.000 2.570 38 K HA 0.231 4.551 4.320 -0.000 0.000 0.210 38 K C -0.780 175.864 176.600 0.074 0.000 1.048 38 K CA -0.065 56.276 56.287 0.089 0.000 1.167 38 K CB 0.265 32.804 32.500 0.065 0.000 0.892 38 K HN 0.482 nan 8.250 nan 0.000 0.480 39 T N -0.616 113.990 114.554 0.087 0.000 3.097 39 T HA 0.611 4.961 4.350 -0.000 0.000 0.332 39 T C -0.202 174.519 174.700 0.036 0.000 1.269 39 T CA -0.666 61.459 62.100 0.042 0.000 1.076 39 T CB 1.917 70.794 68.868 0.015 0.000 1.209 39 T HN 0.375 nan 8.240 nan 0.000 0.474 40 G N 1.891 110.704 108.800 0.021 0.000 2.663 40 G HA2 0.155 4.115 3.960 -0.000 0.000 0.686 40 G HA3 0.155 4.115 3.960 -0.000 0.000 0.686 40 G C -1.725 173.194 174.900 0.033 0.000 1.246 40 G CA -1.101 44.009 45.100 0.016 0.000 0.795 40 G HN 0.827 nan 8.290 nan 0.000 0.627 41 D N 1.535 121.950 120.400 0.026 0.000 2.295 41 D HA 0.542 5.181 4.640 -0.000 0.000 0.248 41 D C 0.524 176.848 176.300 0.040 0.000 1.154 41 D CA 0.391 54.409 54.000 0.030 0.000 0.857 41 D CB 1.295 42.107 40.800 0.020 0.000 1.117 41 D HN 0.551 nan 8.370 nan 0.000 0.468 42 E N 0.546 120.774 120.200 0.047 0.000 2.317 42 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 42 E C -0.788 175.837 176.600 0.042 0.000 0.885 42 E CA -0.876 55.556 56.400 0.052 0.000 0.760 42 E CB 2.115 31.859 29.700 0.074 0.000 1.227 42 E HN 0.129 nan 8.360 nan 0.000 0.434 43 T N 2.118 116.694 114.554 0.037 0.000 2.794 43 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 43 T C -0.418 174.300 174.700 0.029 0.000 0.987 43 T CA -0.398 61.721 62.100 0.031 0.000 0.993 43 T CB 0.340 69.223 68.868 0.025 0.000 0.939 43 T HN 0.251 nan 8.240 nan 0.000 0.449 44 I N 2.853 123.441 120.570 0.031 0.000 2.439 44 I HA 0.604 4.773 4.170 -0.000 0.000 0.285 44 I C 0.182 176.313 176.117 0.023 0.000 1.021 44 I CA -0.831 60.486 61.300 0.028 0.000 1.091 44 I CB 1.581 39.605 38.000 0.041 0.000 1.242 44 I HN 0.650 nan 8.210 nan 0.000 0.439 45 A N 4.490 127.318 122.820 0.013 0.000 2.269 45 A HA 0.976 5.296 4.320 -0.000 0.000 0.327 45 A C 0.241 177.826 177.584 0.001 0.000 1.112 45 A CA -0.144 51.898 52.037 0.009 0.000 0.865 45 A CB 1.096 20.100 19.000 0.006 0.000 1.227 45 A HN 1.136 nan 8.150 nan 0.000 0.498 46 G N -0.240 108.560 108.800 -0.000 0.000 2.788 46 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 46 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 46 G C -0.389 174.507 174.900 -0.007 0.000 1.147 46 G CA -0.115 44.979 45.100 -0.009 0.000 0.755 46 G HN 1.250 nan 8.290 nan 0.000 0.634 47 K N 1.329 121.723 120.400 -0.009 0.000 2.395 47 K HA 0.319 4.638 4.320 -0.000 0.000 0.283 47 K C 0.120 176.701 176.600 -0.031 0.000 1.068 47 K CA 0.041 56.324 56.287 -0.007 0.000 1.039 47 K CB 0.313 32.808 32.500 -0.007 0.000 0.924 47 K HN 0.286 nan 8.250 nan 0.000 0.468 48 K N 3.792 124.178 120.400 -0.024 0.000 2.263 48 K HA 0.182 4.502 4.320 -0.000 0.000 0.272 48 K C -0.838 175.699 176.600 -0.105 0.000 1.033 48 K CA -0.492 55.724 56.287 -0.118 0.000 0.884 48 K CB 1.715 34.131 32.500 -0.141 0.000 1.107 48 K HN 0.521 nan 8.250 nan 0.000 0.460 49 T N 3.973 118.425 114.554 -0.169 0.000 2.781 49 T HA 0.352 4.702 4.350 -0.000 0.000 0.305 49 T C -0.184 174.415 174.700 -0.169 0.000 1.001 49 T CA -0.420 61.632 62.100 -0.081 0.000 0.950 49 T CB -0.251 68.590 68.868 -0.046 0.000 0.955 49 T HN 0.172 nan 8.240 nan 0.000 0.471 50 F N 3.150 123.098 119.950 -0.005 0.000 2.434 50 F HA 0.206 4.733 4.527 -0.000 0.000 0.358 50 F C 2.108 177.906 175.800 -0.004 0.000 1.136 50 F CA -0.637 57.360 58.000 -0.004 0.000 1.157 50 F CB 0.726 39.723 39.000 -0.004 0.000 1.167 50 F HN 0.599 nan 8.300 nan 0.000 0.539 51 T N -0.524 114.088 114.554 0.096 0.000 2.978 51 T HA 0.133 4.482 4.350 -0.000 0.000 0.262 51 T C 1.476 176.222 174.700 0.077 0.000 1.063 51 T CA 0.556 62.695 62.100 0.065 0.000 1.140 51 T CB -0.367 68.513 68.868 0.022 0.000 0.886 51 T HN 0.559 nan 8.240 nan 0.000 0.470 52 G N 1.184 110.046 108.800 0.102 0.000 2.580 52 G HA2 0.353 4.313 3.960 -0.000 0.000 0.225 52 G HA3 0.353 4.313 3.960 -0.000 0.000 0.225 52 G C -0.304 174.644 174.900 0.081 0.000 1.521 52 G CA -0.755 44.395 45.100 0.084 0.000 1.068 52 G HN 0.403 nan 8.290 nan 0.000 0.564 53 N N -0.776 117.958 118.700 0.057 0.000 2.342 53 N HA 0.437 5.177 4.740 -0.000 0.000 0.293 53 N C -1.315 174.190 175.510 -0.008 0.000 1.026 53 N CA -0.274 52.788 53.050 0.020 0.000 0.857 53 N CB 2.541 41.033 38.487 0.009 0.000 1.256 53 N HN 0.073 nan 8.380 nan 0.000 0.484 54 V N 2.009 121.883 119.914 -0.066 0.000 2.398 54 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 54 V C 0.027 176.056 176.094 -0.108 0.000 1.026 54 V CA -0.597 61.616 62.300 -0.145 0.000 0.868 54 V CB 1.666 33.279 31.823 -0.349 0.000 0.982 54 V HN 0.609 nan 8.190 nan 0.000 0.443 55 E N 3.203 123.352 120.200 -0.086 0.000 2.158 55 E HA 0.597 4.947 4.350 -0.000 0.000 0.271 55 E C -1.487 175.071 176.600 -0.071 0.000 0.911 55 E CA -0.440 55.922 56.400 -0.063 0.000 0.767 55 E CB 1.947 31.625 29.700 -0.037 0.000 1.120 55 E HN 0.491 nan 8.360 nan 0.000 0.405 56 V N 5.292 125.166 119.914 -0.068 0.000 2.334 56 V HA 0.194 4.314 4.120 -0.000 0.000 0.281 56 V C 0.345 176.415 176.094 -0.039 0.000 1.016 56 V CA -0.376 61.889 62.300 -0.059 0.000 0.832 56 V CB 1.210 32.992 31.823 -0.070 0.000 0.999 56 V HN 0.773 nan 8.190 nan 0.000 0.439 57 N N 2.964 121.647 118.700 -0.029 0.000 2.387 57 N HA 0.070 4.810 4.740 -0.000 0.000 0.176 57 N C 1.510 177.010 175.510 -0.016 0.000 1.022 57 N CA 0.558 53.596 53.050 -0.020 0.000 0.883 57 N CB 0.189 38.667 38.487 -0.015 0.000 1.019 57 N HN 0.737 nan 8.380 nan 0.000 0.435 58 G N 0.745 109.536 108.800 -0.016 0.000 2.467 58 G HA2 0.141 4.100 3.960 -0.000 0.000 0.243 58 G HA3 0.141 4.100 3.960 -0.000 0.000 0.243 58 G C 0.032 174.923 174.900 -0.016 0.000 1.521 58 G CA -0.196 44.896 45.100 -0.013 0.000 1.055 58 G HN 0.288 nan 8.290 nan 0.000 0.553 59 S N -1.437 114.255 115.700 -0.014 0.000 2.690 59 S HA 0.618 5.087 4.470 -0.000 0.000 0.291 59 S C -0.810 173.779 174.600 -0.019 0.000 1.138 59 S CA -0.719 57.472 58.200 -0.015 0.000 1.013 59 S CB 1.869 65.064 63.200 -0.009 0.000 1.053 59 S HN 0.934 nan 8.310 nan 0.000 0.539 60 L N 1.296 122.506 121.223 -0.021 0.000 2.377 60 L HA 0.561 4.901 4.340 -0.000 0.000 0.270 60 L C -0.844 176.017 176.870 -0.017 0.000 0.991 60 L CA 0.019 54.844 54.840 -0.024 0.000 0.851 60 L CB 1.467 43.504 42.059 -0.036 0.000 1.218 60 L HN 0.811 nan 8.230 nan 0.000 0.420 61 T N 6.164 120.711 114.554 -0.011 0.000 2.767 61 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 61 T C -0.052 174.645 174.700 -0.004 0.000 0.963 61 T CA -0.249 61.848 62.100 -0.005 0.000 1.019 61 T CB 0.783 69.651 68.868 0.000 0.000 0.923 61 T HN 0.471 nan 8.240 nan 0.000 0.468 62 L N 3.484 124.705 121.223 -0.004 0.000 2.286 62 L HA 0.578 4.918 4.340 -0.000 0.000 0.265 62 L C -2.265 174.605 176.870 -0.001 0.000 1.012 62 L CA -2.888 51.949 54.840 -0.004 0.000 0.818 62 L CB 0.897 42.951 42.059 -0.008 0.000 1.337 62 L HN 0.334 nan 8.230 nan 0.000 0.438 63 P HA 0.163 nan 4.420 nan 0.000 0.268 63 P C -1.015 176.284 177.300 -0.002 0.000 1.204 63 P CA 0.097 63.196 63.100 -0.003 0.000 0.768 63 P CB 0.623 32.316 31.700 -0.012 0.000 0.842 64 T N 2.632 117.193 114.554 0.012 0.000 2.906 64 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 64 T C -0.700 174.034 174.700 0.057 0.000 1.061 64 T CA -0.770 61.350 62.100 0.033 0.000 1.000 64 T CB 1.970 70.864 68.868 0.043 0.000 1.103 64 T HN 0.265 nan 8.240 nan 0.000 0.486 65 K N 0.849 121.314 120.400 0.109 0.000 2.562 65 K HA 0.598 4.918 4.320 -0.000 0.000 0.267 65 K C -1.468 175.356 176.600 0.373 0.000 0.938 65 K CA -0.581 55.824 56.287 0.195 0.000 0.840 65 K CB 2.149 34.725 32.500 0.127 0.000 1.390 65 K HN 0.639 nan 8.250 nan 0.000 0.428 66 S N 1.285 117.198 115.700 0.355 0.000 2.532 66 S HA 0.605 5.075 4.470 -0.000 0.000 0.301 66 S C -1.664 173.098 174.600 0.271 0.000 1.083 66 S CA -0.685 57.690 58.200 0.291 0.000 1.025 66 S CB 1.228 64.515 63.200 0.145 0.000 1.056 66 S HN 0.571 nan 8.310 nan 0.000 0.494 67 W N 1.455 122.622 121.300 -0.223 0.000 3.107 67 W HA 0.675 5.335 4.660 -0.000 0.000 0.331 67 W C -0.998 175.387 176.519 -0.223 0.000 1.204 67 W CA -0.298 56.854 57.345 -0.322 0.000 1.184 67 W CB 1.670 30.659 29.460 -0.784 0.000 1.421 67 W HN 0.549 nan 8.180 nan 0.000 0.544 68 S N 2.988 118.106 115.700 -0.971 0.000 2.572 68 S HA 0.828 5.297 4.470 -0.000 0.000 0.274 68 S C -0.859 172.873 174.600 -1.446 0.000 1.150 68 S CA 0.039 57.699 58.200 -0.900 0.000 0.944 68 S CB 0.801 63.753 63.200 -0.413 0.000 1.071 68 S HN 1.182 nan 8.310 nan 0.000 0.479 69 G N 1.929 109.981 108.800 -1.246 0.000 2.660 69 G HA2 0.490 4.450 3.960 -0.000 0.000 0.290 69 G HA3 0.490 4.450 3.960 -0.000 0.000 0.290 69 G C -1.824 172.946 174.900 -0.217 0.000 1.432 69 G CA -0.656 43.986 45.100 -0.764 0.000 0.807 69 G HN 0.694 nan 8.290 nan 0.000 0.485 70 E N 0.714 120.854 120.200 -0.100 0.000 2.105 70 E HA 0.282 4.632 4.350 -0.000 0.000 0.285 70 E C 0.865 177.493 176.600 0.047 0.000 1.055 70 E CA -0.540 55.845 56.400 -0.026 0.000 0.843 70 E CB 0.623 30.296 29.700 -0.044 0.000 1.067 70 E HN 0.375 nan 8.360 nan 0.000 0.398 71 L N 3.703 124.970 121.223 0.072 0.000 2.056 71 L HA 0.129 4.469 4.340 -0.000 0.000 0.207 71 L C 1.221 178.105 176.870 0.024 0.000 1.078 71 L CA 1.021 55.913 54.840 0.088 0.000 0.749 71 L CB -0.340 41.772 42.059 0.088 0.000 0.901 71 L HN 0.716 nan 8.230 nan 0.000 0.433 72 G N -3.228 105.558 108.800 -0.023 0.000 2.376 72 G HA2 0.360 4.320 3.960 -0.000 0.000 0.302 72 G HA3 0.360 4.320 3.960 -0.000 0.000 0.302 72 G C 0.227 175.054 174.900 -0.123 0.000 1.586 72 G CA -0.383 44.678 45.100 -0.065 0.000 0.907 72 G HN 0.225 nan 8.290 nan 0.000 0.655 73 G N -0.938 107.778 108.800 -0.140 0.000 2.212 73 G HA2 0.283 4.243 3.960 -0.000 0.000 0.267 73 G HA3 0.283 4.243 3.960 -0.000 0.000 0.267 73 G C 2.021 176.811 174.900 -0.184 0.000 1.002 73 G CA 1.571 46.555 45.100 -0.193 0.000 0.729 73 G HN 2.935 nan 8.290 nan 0.000 0.517 74 G N -1.520 107.201 108.800 -0.131 0.000 2.175 74 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 74 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 74 G C 0.366 175.206 174.900 -0.101 0.000 0.982 74 G CA 0.265 45.298 45.100 -0.112 0.000 0.641 74 G HN 1.238 nan 8.290 nan 0.000 0.527 75 I N 1.490 121.994 120.570 -0.110 0.000 2.371 75 I HA 0.453 4.623 4.170 -0.000 0.000 0.290 75 I C 0.471 176.580 176.117 -0.014 0.000 1.028 75 I CA -0.486 60.772 61.300 -0.070 0.000 1.345 75 I CB 1.113 39.057 38.000 -0.092 0.000 1.407 75 I HN -0.015 nan 8.210 nan 0.000 0.501 76 I N 6.954 127.530 120.570 0.010 0.000 2.378 76 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 76 I C -0.704 175.453 176.117 0.068 0.000 0.992 76 I CA -0.714 60.593 61.300 0.010 0.000 1.154 76 I CB 2.012 39.996 38.000 -0.026 0.000 1.315 76 I HN 0.354 nan 8.210 nan 0.000 0.448 77 L N 6.138 127.417 121.223 0.092 0.000 2.305 77 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 77 L C -0.585 176.369 176.870 0.141 0.000 1.013 77 L CA 0.263 55.212 54.840 0.181 0.000 0.819 77 L CB 1.586 43.808 42.059 0.272 0.000 1.227 77 L HN 0.487 nan 8.230 nan 0.000 0.417 78 S N 6.106 121.892 115.700 0.144 0.000 2.449 78 S HA 0.743 5.212 4.470 -0.000 0.000 0.310 78 S C -0.555 174.151 174.600 0.177 0.000 1.096 78 S CA -0.564 57.690 58.200 0.091 0.000 1.095 78 S CB 0.956 64.180 63.200 0.039 0.000 1.007 78 S HN 0.523 nan 8.310 nan 0.000 0.474 79 L N 2.730 124.050 121.223 0.162 0.000 2.333 79 L HA 0.720 5.060 4.340 -0.000 0.000 0.269 79 L C -0.025 176.935 176.870 0.149 0.000 1.010 79 L CA -0.881 54.060 54.840 0.167 0.000 0.818 79 L CB 1.757 43.868 42.059 0.087 0.000 1.306 79 L HN 0.517 nan 8.230 nan 0.000 0.430 80 R N 2.248 122.865 120.500 0.196 0.000 2.512 80 R HA 0.266 4.606 4.340 -0.000 0.000 0.291 80 R C -1.250 175.172 176.300 0.204 0.000 1.097 80 R CA -0.690 55.540 56.100 0.217 0.000 0.940 80 R CB 1.664 32.035 30.300 0.118 0.000 1.198 80 R HN 0.636 nan 8.270 nan 0.000 0.429 81 K N 4.335 124.900 120.400 0.275 0.000 2.201 81 K HA 0.292 4.611 4.320 -0.000 0.000 0.278 81 K C -1.090 175.537 176.600 0.044 0.000 1.027 81 K CA -0.354 55.996 56.287 0.107 0.000 0.909 81 K CB 1.038 33.531 32.500 -0.012 0.000 1.062 81 K HN 0.468 nan 8.250 nan 0.000 0.465 82 K N 3.353 123.757 120.400 0.006 0.000 2.579 82 K HA 0.269 4.588 4.320 -0.000 0.000 0.250 82 K C 0.065 176.654 176.600 -0.018 0.000 0.952 82 K CA -0.319 55.967 56.287 -0.002 0.000 0.857 82 K CB 1.692 34.192 32.500 -0.000 0.000 1.123 82 K HN 1.007 nan 8.250 nan 0.000 0.433 83 G N 2.047 110.835 108.800 -0.021 0.000 2.596 83 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.304 83 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.304 83 G C 0.680 175.561 174.900 -0.031 0.000 1.189 83 G CA 0.876 45.962 45.100 -0.023 0.000 0.986 83 G HN 0.625 nan 8.290 nan 0.000 0.548 84 T N -1.885 112.655 114.554 -0.023 0.000 3.186 84 T HA 0.552 4.901 4.350 -0.000 0.000 0.257 84 T C 0.422 175.107 174.700 -0.024 0.000 1.029 84 T CA 1.094 63.182 62.100 -0.020 0.000 0.916 84 T CB 0.312 69.176 68.868 -0.006 0.000 1.041 84 T HN 0.744 nan 8.240 nan 0.000 0.562 85 T N 1.801 116.330 114.554 -0.042 0.000 2.824 85 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 85 T C -0.549 174.080 174.700 -0.119 0.000 0.993 85 T CA -0.525 61.532 62.100 -0.073 0.000 0.967 85 T CB 2.040 70.877 68.868 -0.050 0.000 0.960 85 T HN 0.064 nan 8.240 nan 0.000 0.441 86 V N 3.662 123.406 119.914 -0.284 0.000 2.370 86 V HA 0.290 4.409 4.120 -0.000 0.000 0.279 86 V C 0.278 176.221 176.094 -0.251 0.000 1.029 86 V CA -0.773 61.333 62.300 -0.324 0.000 0.870 86 V CB 1.136 32.583 31.823 -0.628 0.000 0.984 86 V HN 0.842 nan 8.190 nan 0.000 0.451 87 E N 4.649 124.807 120.200 -0.069 0.000 2.259 87 E HA 0.395 4.745 4.350 -0.000 0.000 0.281 87 E C -1.043 175.598 176.600 0.070 0.000 1.037 87 E CA -0.217 56.157 56.400 -0.043 0.000 0.854 87 E CB 0.861 30.543 29.700 -0.030 0.000 1.051 87 E HN 0.725 nan 8.360 nan 0.000 0.409 88 Y N -0.012 120.328 120.300 0.068 0.000 2.587 88 Y HA 0.728 5.278 4.550 -0.001 0.000 0.337 88 Y C -0.373 175.600 175.900 0.121 0.000 1.065 88 Y CA -1.274 56.910 58.100 0.141 0.000 1.126 88 Y CB 1.760 40.373 38.460 0.255 0.000 1.279 88 Y HN 0.295 nan 8.280 nan 0.000 0.489 89 S N 2.445 118.367 115.700 0.370 0.000 2.649 89 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 89 S C -1.548 173.238 174.600 0.310 0.000 1.176 89 S CA -0.670 57.678 58.200 0.246 0.000 0.988 89 S CB 0.440 63.705 63.200 0.108 0.000 1.071 89 S HN 0.945 nan 8.310 nan 0.000 0.478 90 I N 4.351 125.131 120.570 0.350 0.000 2.365 90 I HA 0.929 5.098 4.170 -0.000 0.000 0.291 90 I C 0.342 176.588 176.117 0.215 0.000 1.004 90 I CA 0.478 61.956 61.300 0.296 0.000 1.311 90 I CB 1.015 39.244 38.000 0.381 0.000 1.401 90 I HN 0.655 nan 8.210 nan 0.000 0.491 91 G N 3.352 112.242 108.800 0.151 0.000 2.947 91 G HA2 0.781 4.740 3.960 -0.000 0.000 0.293 91 G HA3 0.781 4.740 3.960 -0.000 0.000 0.293 91 G C -0.233 174.699 174.900 0.053 0.000 1.243 91 G CA -0.474 44.683 45.100 0.095 0.000 0.802 91 G HN 1.558 nan 8.290 nan 0.000 0.560 92 G N -0.840 107.972 108.800 0.019 0.000 2.660 92 G HA2 0.379 4.339 3.960 -0.000 0.000 0.215 92 G HA3 0.379 4.339 3.960 -0.000 0.000 0.215 92 G C -0.501 174.386 174.900 -0.021 0.000 1.345 92 G CA 0.748 45.840 45.100 -0.013 0.000 0.877 92 G HN 1.558 nan 8.290 nan 0.000 0.549 93 E N -1.227 118.942 120.200 -0.052 0.000 2.311 93 E HA 0.581 4.930 4.350 -0.000 0.000 0.281 93 E C -0.151 176.387 176.600 -0.104 0.000 0.905 93 E CA -0.766 55.595 56.400 -0.064 0.000 0.778 93 E CB 1.018 30.688 29.700 -0.049 0.000 1.240 93 E HN 0.753 nan 8.360 nan 0.000 0.410 94 I N 3.500 123.986 120.570 -0.141 0.000 2.618 94 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 94 I C 0.696 176.723 176.117 -0.150 0.000 1.146 94 I CA 0.652 61.834 61.300 -0.198 0.000 1.425 94 I CB 0.860 38.696 38.000 -0.273 0.000 1.383 94 I HN 0.700 nan 8.210 nan 0.000 0.562 95 S N 2.445 118.056 115.700 -0.150 0.000 2.900 95 S HA 0.364 4.834 4.470 -0.000 0.000 0.253 95 S C 0.021 174.553 174.600 -0.112 0.000 1.029 95 S CA -0.142 57.990 58.200 -0.113 0.000 1.096 95 S CB 0.063 63.208 63.200 -0.091 0.000 1.067 95 S HN 0.731 nan 8.310 nan 0.000 0.610 96 S N -0.021 115.594 115.700 -0.141 0.000 2.656 96 S HA 0.589 5.059 4.470 -0.000 0.000 0.265 96 S C -0.750 173.756 174.600 -0.157 0.000 1.132 96 S CA -0.661 57.463 58.200 -0.126 0.000 0.819 96 S CB 0.760 63.894 63.200 -0.110 0.000 1.119 96 S HN 0.210 nan 8.310 nan 0.000 0.476 97 S N 0.197 115.819 115.700 -0.130 0.000 2.498 97 S HA 0.439 4.909 4.470 -0.000 0.000 0.281 97 S C -0.411 174.080 174.600 -0.182 0.000 1.265 97 S CA -0.515 57.603 58.200 -0.135 0.000 1.071 97 S CB -1.059 62.086 63.200 -0.091 0.000 0.894 97 S HN 0.475 nan 8.310 nan 0.000 0.491 98 I N 6.621 127.040 120.570 -0.253 0.000 2.390 98 I HA 0.270 4.440 4.170 -0.000 0.000 0.283 98 I C -0.081 175.911 176.117 -0.208 0.000 1.016 98 I CA -0.606 60.495 61.300 -0.331 0.000 1.151 98 I CB 1.164 38.749 38.000 -0.691 0.000 1.293 98 I HN 0.435 nan 8.210 nan 0.000 0.458 99 L N 4.912 126.073 121.223 -0.103 0.000 2.461 99 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 99 L C 1.119 178.037 176.870 0.080 0.000 1.197 99 L CA -0.290 54.540 54.840 -0.016 0.000 0.836 99 L CB 0.457 42.508 42.059 -0.015 0.000 1.105 99 L HN 0.658 nan 8.230 nan 0.000 0.477 100 A N 2.860 125.755 122.820 0.125 0.000 2.561 100 A HA 0.012 4.331 4.320 -0.000 0.000 0.234 100 A C 0.894 178.534 177.584 0.094 0.000 1.055 100 A CA -0.063 52.083 52.037 0.182 0.000 0.756 100 A CB -0.249 18.827 19.000 0.126 0.000 0.986 100 A HN 0.975 nan 8.150 nan 0.000 0.505 101 N N -0.639 118.069 118.700 0.013 0.000 2.714 101 N HA -0.173 4.566 4.740 -0.000 0.000 0.250 101 N C 0.091 175.474 175.510 -0.213 0.000 1.117 101 N CA 1.397 54.326 53.050 -0.203 0.000 0.719 101 N CB -2.079 36.434 38.487 0.044 0.000 1.081 101 N HN 1.109 nan 8.380 nan 0.000 0.557 102 S N -0.845 114.793 115.700 -0.104 0.000 2.617 102 S HA 0.480 4.950 4.470 -0.000 0.000 0.283 102 S C 0.208 174.741 174.600 -0.111 0.000 1.189 102 S CA -0.927 57.222 58.200 -0.084 0.000 1.036 102 S CB 1.907 65.079 63.200 -0.045 0.000 1.014 102 S HN 0.109 nan 8.310 nan 0.000 0.522 103 N N 1.433 120.082 118.700 -0.084 0.000 2.513 103 N HA 0.224 4.963 4.740 -0.000 0.000 0.268 103 N C -0.717 174.761 175.510 -0.054 0.000 1.180 103 N CA -0.088 52.922 53.050 -0.067 0.000 0.948 103 N CB 0.340 38.802 38.487 -0.041 0.000 1.083 103 N HN 0.602 nan 8.380 nan 0.000 0.455 104 L N 2.168 123.367 121.223 -0.039 0.000 2.325 104 L HA 0.167 4.507 4.340 -0.000 0.000 0.284 104 L C 0.993 177.853 176.870 -0.017 0.000 1.089 104 L CA -0.488 54.331 54.840 -0.035 0.000 0.836 104 L CB 0.492 42.544 42.059 -0.012 0.000 1.184 104 L HN 0.366 nan 8.230 nan 0.000 0.444 105 V N -0.669 119.231 119.914 -0.023 0.000 2.854 105 V HA 0.282 4.402 4.120 -0.000 0.000 0.366 105 V C 0.615 176.707 176.094 -0.003 0.000 1.322 105 V CA -0.231 62.063 62.300 -0.010 0.000 1.243 105 V CB 0.318 32.132 31.823 -0.015 0.000 1.337 105 V HN 0.741 nan 8.190 nan 0.000 0.585 106 N N 2.029 120.731 118.700 0.003 0.000 2.240 106 N HA 0.183 4.923 4.740 -0.000 0.000 0.187 106 N C 0.838 176.375 175.510 0.044 0.000 1.042 106 N CA 0.979 54.036 53.050 0.012 0.000 0.861 106 N CB 0.308 38.795 38.487 0.001 0.000 1.026 106 N HN 0.595 nan 8.380 nan 0.000 0.441 107 R N -0.431 120.118 120.500 0.081 0.000 2.686 107 R HA 0.446 4.786 4.340 -0.000 0.000 0.286 107 R C -1.057 175.324 176.300 0.134 0.000 0.969 107 R CA -0.710 55.474 56.100 0.141 0.000 0.898 107 R CB 1.986 32.426 30.300 0.232 0.000 1.183 107 R HN 0.244 nan 8.270 nan 0.000 0.456 108 S N 0.549 116.299 115.700 0.084 0.000 2.608 108 S HA 0.444 4.914 4.470 -0.000 0.000 0.291 108 S C 0.003 174.522 174.600 -0.134 0.000 1.146 108 S CA -0.897 57.301 58.200 -0.002 0.000 1.043 108 S CB 1.812 65.003 63.200 -0.014 0.000 1.037 108 S HN 0.228 nan 8.310 nan 0.000 0.520 109 V N 3.304 123.057 119.914 -0.269 0.000 2.488 109 V HA 0.280 4.400 4.120 -0.000 0.000 0.277 109 V C -2.086 173.747 176.094 -0.434 0.000 1.046 109 V CA -1.548 60.369 62.300 -0.637 0.000 0.986 109 V CB 0.288 31.847 31.823 -0.440 0.000 0.989 109 V HN 0.754 nan 8.190 nan 0.000 0.475 110 P HA 0.020 nan 4.420 nan 0.000 0.267 110 P C 1.059 178.347 177.300 -0.020 0.000 1.200 110 P CA 0.056 63.047 63.100 -0.182 0.000 0.772 110 P CB 0.399 32.032 31.700 -0.112 0.000 0.855 111 N N 2.749 121.439 118.700 -0.016 0.000 2.137 111 N HA -0.225 4.515 4.740 -0.000 0.000 0.190 111 N C 1.233 176.726 175.510 -0.029 0.000 1.017 111 N CA 1.601 54.642 53.050 -0.015 0.000 0.859 111 N CB 0.098 38.574 38.487 -0.019 0.000 1.002 111 N HN 0.615 nan 8.380 nan 0.000 0.428 112 E N -0.992 119.155 120.200 -0.088 0.000 2.478 112 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 112 E C 0.693 177.075 176.600 -0.364 0.000 1.046 112 E CA 0.539 56.798 56.400 -0.235 0.000 0.870 112 E CB -0.318 29.183 29.700 -0.332 0.000 0.818 112 E HN 0.405 nan 8.360 nan 0.000 0.527 113 F N 0.949 120.884 119.950 -0.024 0.000 2.727 113 F HA 0.214 4.741 4.527 -0.000 0.000 0.302 113 F C 0.705 176.571 175.800 0.110 0.000 1.097 113 F CA -0.628 57.398 58.000 0.044 0.000 1.330 113 F CB 0.348 39.347 39.000 -0.000 0.000 1.084 113 F HN -0.008 nan 8.300 nan 0.000 0.578 114 C N 3.984 123.376 119.300 0.154 0.000 2.514 114 C HA 0.304 4.764 4.460 -0.000 0.000 0.392 114 C C -1.411 173.641 174.990 0.104 0.000 1.294 114 C CA -1.519 57.557 59.018 0.098 0.000 1.957 114 C CB 0.091 27.845 27.740 0.023 0.000 2.541 114 C HN 0.126 nan 8.230 nan 0.000 0.569 115 P HA 0.139 nan 4.420 nan 0.000 0.274 115 P C 0.408 177.731 177.300 0.039 0.000 1.256 115 P CA -0.237 62.920 63.100 0.095 0.000 0.795 115 P CB 0.781 32.495 31.700 0.024 0.000 1.038 116 R N 1.348 121.873 120.500 0.041 0.000 2.075 116 R HA -0.002 4.337 4.340 -0.000 0.000 0.226 116 R C 0.209 176.515 176.300 0.010 0.000 1.114 116 R CA 1.000 57.113 56.100 0.022 0.000 0.972 116 R CB -0.043 30.271 30.300 0.023 0.000 0.869 116 R HN 0.510 nan 8.270 nan 0.000 0.437 117 N N -0.351 118.354 118.700 0.009 0.000 2.402 117 N HA 0.245 4.985 4.740 -0.000 0.000 0.294 117 N C -1.265 174.233 175.510 -0.021 0.000 1.203 117 N CA -0.846 52.202 53.050 -0.003 0.000 0.838 117 N CB 1.504 39.990 38.487 -0.002 0.000 1.306 117 N HN -0.046 nan 8.380 nan 0.000 0.510 118 R N 0.643 121.129 120.500 -0.023 0.000 2.504 118 R HA 0.065 4.405 4.340 -0.000 0.000 0.291 118 R C -0.877 175.389 176.300 -0.057 0.000 0.974 118 R CA 0.351 56.430 56.100 -0.034 0.000 1.077 118 R CB -0.238 30.053 30.300 -0.015 0.000 0.926 118 R HN 0.477 nan 8.270 nan 0.000 0.407 119 C N 2.076 121.312 119.300 -0.107 0.000 2.355 119 C HA 0.337 4.797 4.460 -0.000 0.000 0.332 119 C C 0.156 175.087 174.990 -0.099 0.000 1.255 119 C CA -0.549 58.398 59.018 -0.119 0.000 1.792 119 C CB 1.660 29.263 27.740 -0.228 0.000 2.300 119 C HN 0.682 nan 8.230 nan 0.000 0.515 120 S N 3.305 118.961 115.700 -0.073 0.000 2.461 120 S HA 0.427 4.897 4.470 -0.000 0.000 0.322 120 S C -0.371 174.202 174.600 -0.044 0.000 1.063 120 S CA -0.330 57.842 58.200 -0.046 0.000 1.120 120 S CB 0.105 63.150 63.200 -0.258 0.000 0.968 120 S HN 0.515 nan 8.310 nan 0.000 0.467 121 L N 3.948 125.155 121.223 -0.027 0.000 2.268 121 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 121 L C -0.184 176.688 176.870 0.003 0.000 1.064 121 L CA -0.681 54.086 54.840 -0.122 0.000 0.824 121 L CB 0.361 42.149 42.059 -0.452 0.000 1.202 121 L HN 0.268 nan 8.230 nan 0.000 0.433 122 V N 2.940 122.866 119.914 0.020 0.000 2.583 122 V HA 0.645 4.765 4.120 -0.000 0.000 0.287 122 V C 0.806 176.795 176.094 -0.176 0.000 1.051 122 V CA -0.059 62.198 62.300 -0.071 0.000 1.010 122 V CB 1.305 33.096 31.823 -0.052 0.000 0.988 122 V HN 0.929 nan 8.190 nan 0.000 0.478 123 G N 2.519 110.954 108.800 -0.608 0.000 2.725 123 G HA2 0.633 4.593 3.960 -0.000 0.000 0.288 123 G HA3 0.633 4.593 3.960 -0.000 0.000 0.288 123 G C -1.937 172.541 174.900 -0.703 0.000 1.399 123 G CA -0.602 44.061 45.100 -0.728 0.000 0.859 123 G HN 0.812 nan 8.290 nan 0.000 0.479 124 H N -0.141 118.792 119.070 -0.229 0.000 2.806 124 H HA 0.630 5.186 4.556 -0.000 0.000 0.367 124 H C -0.555 174.964 175.328 0.318 0.000 1.136 124 H CA -0.974 55.114 56.048 0.066 0.000 1.178 124 H CB 1.578 31.378 29.762 0.065 0.000 1.718 124 H HN 0.310 nan 8.280 nan 0.000 0.540 125 M N 4.841 124.199 119.600 -0.404 0.000 2.105 125 M HA 0.176 4.655 4.480 -0.000 0.000 0.350 125 M C -0.077 175.880 176.300 -0.572 0.000 1.308 125 M CA -0.697 54.438 55.300 -0.275 0.000 1.108 125 M CB 0.742 33.316 32.600 -0.043 0.000 1.622 125 M HN 0.390 nan 8.290 nan 0.000 0.468 126 V N 3.570 123.355 119.914 -0.214 0.000 2.872 126 V HA 0.042 4.162 4.120 -0.000 0.000 0.302 126 V C 1.531 177.581 176.094 -0.073 0.000 1.166 126 V CA 1.950 64.202 62.300 -0.080 0.000 1.298 126 V CB -0.048 31.768 31.823 -0.011 0.000 0.894 126 V HN 1.167 nan 8.190 nan 0.000 0.509 127 G N 2.714 111.499 108.800 -0.025 0.000 2.155 127 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.257 127 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.257 127 G C 0.450 175.281 174.900 -0.116 0.000 0.983 127 G CA 0.254 45.316 45.100 -0.064 0.000 0.676 127 G HN 1.708 nan 8.290 nan 0.000 0.528 128 G N -2.467 106.273 108.800 -0.100 0.000 2.753 128 G HA2 0.493 4.453 3.960 -0.000 0.000 0.303 128 G HA3 0.493 4.453 3.960 -0.000 0.000 0.303 128 G C -0.066 174.837 174.900 0.005 0.000 1.242 128 G CA -0.047 44.955 45.100 -0.163 0.000 0.810 128 G HN 0.300 nan 8.290 nan 0.000 0.515 129 W N 0.375 121.802 121.300 0.211 0.000 3.127 129 W HA 0.299 4.959 4.660 -0.000 0.000 0.344 129 W C 0.444 177.129 176.519 0.277 0.000 1.151 129 W CA -0.553 56.930 57.345 0.230 0.000 1.765 129 W CB 0.625 30.152 29.460 0.113 0.000 1.085 129 W HN 0.153 nan 8.180 nan 0.000 0.596 130 N N 1.616 120.573 118.700 0.428 0.000 2.492 130 N HA 0.342 5.081 4.740 -0.000 0.000 0.262 130 N C -0.204 175.525 175.510 0.365 0.000 1.202 130 N CA 0.380 53.621 53.050 0.318 0.000 0.926 130 N CB 1.048 39.666 38.487 0.218 0.000 1.078 130 N HN -0.066 nan 8.380 nan 0.000 0.454 131 A N 1.282 124.272 122.820 0.283 0.000 2.413 131 A HA 0.840 5.160 4.320 -0.000 0.000 0.307 131 A C -0.984 176.691 177.584 0.151 0.000 1.087 131 A CA -0.682 51.471 52.037 0.193 0.000 0.750 131 A CB 0.807 19.874 19.000 0.111 0.000 1.296 131 A HN 0.605 nan 8.150 nan 0.000 0.423 132 F N -0.489 119.463 119.950 0.003 0.000 2.715 132 F HA 0.850 5.377 4.527 -0.000 0.000 0.318 132 F C -0.576 175.162 175.800 -0.103 0.000 1.141 132 F CA -0.799 57.073 58.000 -0.214 0.000 0.950 132 F CB 1.356 39.994 39.000 -0.604 0.000 1.374 132 F HN 0.858 nan 8.300 nan 0.000 0.477 133 H N -0.002 119.046 119.070 -0.037 0.000 2.961 133 H HA 0.690 5.246 4.556 -0.000 0.000 0.371 133 H C -2.060 173.372 175.328 0.172 0.000 1.190 133 H CA -1.165 54.881 56.048 -0.004 0.000 1.138 133 H CB 2.219 31.950 29.762 -0.053 0.000 1.816 133 H HN 0.814 nan 8.280 nan 0.000 0.551 134 I N 2.505 123.226 120.570 0.252 0.000 2.418 134 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 134 I C -0.684 175.570 176.117 0.228 0.000 1.008 134 I CA -0.678 60.745 61.300 0.206 0.000 1.104 134 I CB 1.720 39.867 38.000 0.245 0.000 1.264 134 I HN 0.456 nan 8.210 nan 0.000 0.438 135 D N 6.416 126.999 120.400 0.305 0.000 2.256 135 D HA 0.388 5.027 4.640 -0.000 0.000 0.250 135 D C -0.429 175.914 176.300 0.072 0.000 1.093 135 D CA 0.060 54.197 54.000 0.228 0.000 0.882 135 D CB 2.097 43.125 40.800 0.380 0.000 1.185 135 D HN 0.392 nan 8.370 nan 0.000 0.437 136 I N 3.103 123.640 120.570 -0.056 0.000 2.389 136 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 136 I C -2.792 173.263 176.117 -0.103 0.000 0.999 136 I CA -2.204 59.029 61.300 -0.111 0.000 1.129 136 I CB 2.194 40.051 38.000 -0.238 0.000 1.288 136 I HN 0.132 nan 8.210 nan 0.000 0.444 137 P HA 0.400 nan 4.420 nan 0.000 0.307 137 P C 0.264 177.544 177.300 -0.033 0.000 1.307 137 P CA -0.551 62.532 63.100 -0.028 0.000 0.814 137 P CB 1.150 32.855 31.700 0.008 0.000 1.311 138 S N -0.169 115.521 115.700 -0.017 0.000 2.374 138 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 138 S C 1.808 176.401 174.600 -0.012 0.000 1.037 138 S CA 2.293 60.487 58.200 -0.010 0.000 1.024 138 S CB -1.200 61.999 63.200 -0.003 0.000 0.861 138 S HN 0.707 nan 8.310 nan 0.000 0.456 139 S N 0.187 115.881 115.700 -0.011 0.000 2.507 139 S HA 0.182 4.652 4.470 -0.000 0.000 0.235 139 S C 1.683 176.267 174.600 -0.026 0.000 0.988 139 S CA 1.058 59.250 58.200 -0.013 0.000 0.944 139 S CB -0.512 62.684 63.200 -0.006 0.000 0.762 139 S HN 0.855 nan 8.310 nan 0.000 0.526 140 G N 0.320 109.098 108.800 -0.036 0.000 2.212 140 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.266 140 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.266 140 G C 0.145 175.015 174.900 -0.049 0.000 0.978 140 G CA 0.185 45.248 45.100 -0.061 0.000 0.632 140 G HN 0.812 nan 8.290 nan 0.000 0.537 141 V N 2.311 122.211 119.914 -0.025 0.000 2.341 141 V HA 0.259 4.379 4.120 -0.000 0.000 0.248 141 V C 1.452 177.543 176.094 -0.005 0.000 1.107 141 V CA -0.416 61.877 62.300 -0.011 0.000 1.069 141 V CB -0.286 31.534 31.823 -0.005 0.000 1.177 141 V HN 0.478 nan 8.190 nan 0.000 0.492 142 C N 4.251 123.551 119.300 -0.000 0.000 2.700 142 C HA 0.388 4.848 4.460 -0.000 0.000 0.397 142 C C 0.476 175.466 174.990 0.001 0.000 1.301 142 C CA -0.229 58.797 59.018 0.012 0.000 2.219 142 C CB 0.269 28.030 27.740 0.034 0.000 2.699 142 C HN 0.879 nan 8.230 nan 0.000 0.669 143 Q N 1.027 120.822 119.800 -0.008 0.000 2.289 143 Q HA 0.259 4.599 4.340 -0.000 0.000 0.270 143 Q C -1.537 174.301 176.000 -0.270 0.000 1.038 143 Q CA -0.422 55.289 55.803 -0.154 0.000 0.812 143 Q CB 1.402 30.019 28.738 -0.201 0.000 1.300 143 Q HN 0.933 nan 8.270 nan 0.000 0.427 144 W N 6.539 127.535 121.300 -0.508 0.000 2.331 144 W HA 0.305 4.965 4.660 -0.000 0.000 0.306 144 W C -1.579 174.556 176.519 -0.641 0.000 1.162 144 W CA -0.425 56.671 57.345 -0.416 0.000 1.232 144 W CB 0.564 29.856 29.460 -0.279 0.000 1.235 144 W HN 0.785 nan 8.180 nan 0.000 0.479 145 F N 4.245 123.741 119.950 -0.755 0.000 2.708 145 F HA 0.278 4.805 4.527 -0.000 0.000 0.300 145 F C 1.316 176.668 175.800 -0.746 0.000 1.118 145 F CA -0.201 57.382 58.000 -0.696 0.000 1.307 145 F CB -0.058 38.415 39.000 -0.879 0.000 0.986 145 F HN 0.300 nan 8.300 nan 0.000 0.522 146 G N 0.630 108.678 108.800 -1.252 0.000 2.563 146 G HA2 0.451 4.411 3.960 -0.000 0.000 0.283 146 G HA3 0.451 4.411 3.960 -0.000 0.000 0.283 146 G C -2.508 172.375 174.900 -0.028 0.000 1.309 146 G CA -1.175 43.536 45.100 -0.648 0.000 1.022 146 G HN -0.103 nan 8.290 nan 0.000 0.501 147 P HA 0.267 nan 4.420 nan 0.000 0.282 147 P C 0.023 177.527 177.300 0.339 0.000 1.287 147 P CA -0.446 62.785 63.100 0.218 0.000 0.792 147 P CB 0.176 31.970 31.700 0.157 0.000 1.163 148 T N 0.070 114.736 114.554 0.187 0.000 2.908 148 T HA 0.413 4.762 4.350 -0.000 0.000 0.301 148 T C 0.168 174.913 174.700 0.074 0.000 1.019 148 T CA 0.705 62.867 62.100 0.103 0.000 1.152 148 T CB -0.533 68.362 68.868 0.045 0.000 0.966 148 T HN 0.583 nan 8.240 nan 0.000 0.540 149 A N 2.046 124.849 122.820 -0.028 0.000 2.594 149 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 149 A C 0.333 177.821 177.584 -0.161 0.000 1.071 149 A CA -0.755 51.243 52.037 -0.064 0.000 0.685 149 A CB 1.393 20.370 19.000 -0.039 0.000 1.285 149 A HN 0.771 nan 8.150 nan 0.000 0.405 150 S N -0.683 114.942 115.700 -0.125 0.000 2.911 150 S HA 0.475 4.945 4.470 -0.000 0.000 0.261 150 S C 0.160 174.688 174.600 -0.121 0.000 1.021 150 S CA 0.468 58.587 58.200 -0.134 0.000 1.222 150 S CB -0.619 62.526 63.200 -0.092 0.000 1.171 150 S HN 1.949 nan 8.310 nan 0.000 0.669 151 S N -0.140 115.492 115.700 -0.115 0.000 2.672 151 S HA 0.924 5.394 4.470 -0.000 0.000 0.271 151 S C -0.143 174.403 174.600 -0.091 0.000 1.171 151 S CA -0.433 57.711 58.200 -0.094 0.000 0.817 151 S CB 1.142 64.305 63.200 -0.062 0.000 1.150 151 S HN 1.740 nan 8.310 nan 0.000 0.478 152 G N -0.139 108.618 108.800 -0.072 0.000 2.515 152 G HA2 0.278 4.237 3.960 -0.000 0.000 0.686 152 G HA3 0.278 4.237 3.960 -0.000 0.000 0.686 152 G C -0.861 174.007 174.900 -0.054 0.000 1.274 152 G CA -0.462 44.605 45.100 -0.054 0.000 0.874 152 G HN 1.274 nan 8.290 nan 0.000 0.631 153 T N 3.504 118.042 114.554 -0.026 0.000 2.801 153 T HA 0.646 4.996 4.350 -0.000 0.000 0.306 153 T C -2.379 172.349 174.700 0.047 0.000 1.020 153 T CA -0.859 61.240 62.100 -0.002 0.000 0.948 153 T CB 2.100 70.971 68.868 0.005 0.000 0.962 153 T HN 0.580 nan 8.240 nan 0.000 0.465 154 P HA 0.498 nan 4.420 nan 0.000 0.292 154 P C -0.680 176.811 177.300 0.319 0.000 1.287 154 P CA -0.816 62.430 63.100 0.244 0.000 0.800 154 P CB 1.384 33.118 31.700 0.056 0.000 0.945 155 R N 1.289 122.029 120.500 0.400 0.000 2.799 155 R HA 0.833 5.172 4.340 -0.000 0.000 0.270 155 R C -0.422 176.042 176.300 0.272 0.000 1.010 155 R CA -0.741 55.534 56.100 0.291 0.000 0.916 155 R CB 2.379 32.799 30.300 0.200 0.000 1.228 155 R HN 0.812 nan 8.270 nan 0.000 0.469 156 G N 0.662 109.601 108.800 0.232 0.000 2.146 156 G HA2 0.147 4.106 3.960 -0.000 0.000 0.261 156 G HA3 0.147 4.106 3.960 -0.000 0.000 0.261 156 G C -1.319 173.714 174.900 0.222 0.000 1.745 156 G CA -0.682 44.546 45.100 0.214 0.000 0.905 156 G HN 0.346 nan 8.290 nan 0.000 0.746 157 T N 0.730 115.310 114.554 0.044 0.000 2.829 157 T HA 0.931 5.281 4.350 -0.000 0.000 0.280 157 T C 0.615 175.059 174.700 -0.425 0.000 0.999 157 T CA 0.307 62.292 62.100 -0.191 0.000 0.983 157 T CB 1.817 70.624 68.868 -0.102 0.000 0.968 157 T HN 1.756 nan 8.240 nan 0.000 0.446 158 G N 1.197 109.389 108.800 -1.012 0.000 2.490 158 G HA2 0.667 4.627 3.960 -0.000 0.000 0.308 158 G HA3 0.667 4.627 3.960 -0.000 0.000 0.308 158 G C -1.021 173.484 174.900 -0.659 0.000 1.286 158 G CA -0.329 44.334 45.100 -0.728 0.000 0.825 158 G HN 0.909 nan 8.290 nan 0.000 0.479 159 T N -2.317 112.183 114.554 -0.090 0.000 2.896 159 T HA 0.804 5.154 4.350 -0.000 0.000 0.297 159 T C -1.032 173.845 174.700 0.295 0.000 1.108 159 T CA -0.624 61.519 62.100 0.072 0.000 1.004 159 T CB 1.992 70.846 68.868 -0.022 0.000 1.159 159 T HN 1.801 nan 8.240 nan 0.000 0.499 160 Y N -1.554 118.885 120.300 0.233 0.000 2.588 160 Y HA 0.868 5.418 4.550 -0.000 0.000 0.343 160 Y C -3.342 172.625 175.900 0.112 0.000 1.065 160 Y CA -3.153 55.044 58.100 0.161 0.000 1.038 160 Y CB 0.671 39.217 38.460 0.144 0.000 1.297 160 Y HN 0.530 nan 8.280 nan 0.000 0.467 161 P HA 0.383 nan 4.420 nan 0.000 0.290 161 P C -0.241 177.184 177.300 0.209 0.000 1.275 161 P CA -0.340 62.851 63.100 0.152 0.000 0.841 161 P CB 2.473 34.241 31.700 0.113 0.000 1.042 162 I N 0.795 121.429 120.570 0.108 0.000 2.499 162 I HA -0.001 4.168 4.170 -0.000 0.000 0.243 162 I C 0.436 176.593 176.117 0.066 0.000 1.085 162 I CA 0.740 62.103 61.300 0.105 0.000 1.422 162 I CB -0.922 37.107 38.000 0.048 0.000 1.165 162 I HN 0.405 nan 8.210 nan 0.000 0.440 163 D N 0.000 120.422 120.400 0.037 0.000 6.856 163 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 163 D CA 0.000 54.016 54.000 0.027 0.000 0.868 163 D CB 0.000 40.815 40.800 0.024 0.000 0.688 163 D HN 0.000 nan 8.370 nan 0.000 0.683