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_B DATA FIRST_RESID 34 DATA SEQUENCE NVVHKTGDET IAGKKTFTGN VEVNGSLTLP TKSWSGELGG GIILSLRKKG DATA SEQUENCE TTVEYSIGGE ISSSILANSN LVNRSVPNEF CPRNRCSLVG HMVGGWNAFH DATA SEQUENCE IDIPSSGVCQ WFGPTASSGT PRGTGTYPID 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 34 N HA 0.000 nan 4.740 nan 0.000 0.220 34 N C 0.000 175.532 175.510 0.036 0.000 1.280 34 N CA 0.000 53.078 53.050 0.046 0.000 0.885 34 N CB 0.000 38.500 38.487 0.022 0.000 1.341 35 V N 1.083 121.040 119.914 0.071 0.000 2.407 35 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 35 V C 0.306 176.361 176.094 -0.066 0.000 1.018 35 V CA -0.829 61.435 62.300 -0.059 0.000 0.842 35 V CB 1.945 33.655 31.823 -0.189 0.000 0.996 35 V HN -0.079 nan 8.190 nan 0.000 0.426 36 V N 5.791 125.675 119.914 -0.051 0.000 2.529 36 V HA 0.152 4.272 4.120 -0.000 0.000 0.292 36 V C 0.204 176.250 176.094 -0.080 0.000 1.028 36 V CA 0.090 62.412 62.300 0.036 0.000 1.074 36 V CB 0.069 31.909 31.823 0.028 0.000 0.958 36 V HN 0.859 nan 8.190 nan 0.000 0.481 37 H N 3.131 122.212 119.070 0.018 0.000 2.559 37 H HA 0.441 4.997 4.556 -0.000 0.000 0.343 37 H C 0.825 176.164 175.328 0.019 0.000 1.209 37 H CA -0.911 55.147 56.048 0.016 0.000 1.287 37 H CB 0.865 30.634 29.762 0.012 0.000 1.650 37 H HN 0.398 nan 8.280 nan 0.000 0.567 38 K N 0.181 120.658 120.400 0.129 0.000 2.486 38 K HA 0.029 4.348 4.320 -0.000 0.000 0.194 38 K C 0.197 176.841 176.600 0.074 0.000 1.033 38 K CA 0.761 57.095 56.287 0.078 0.000 1.004 38 K CB 0.178 32.709 32.500 0.052 0.000 0.798 38 K HN 0.723 nan 8.250 nan 0.000 0.495 39 T N -2.938 111.672 114.554 0.094 0.000 2.865 39 T HA 0.633 4.983 4.350 -0.000 0.000 0.294 39 T C 0.028 174.753 174.700 0.043 0.000 1.119 39 T CA -0.260 61.872 62.100 0.053 0.000 1.007 39 T CB 2.468 71.358 68.868 0.036 0.000 1.225 39 T HN 0.230 nan 8.240 nan 0.000 0.515 40 G N 1.103 109.912 108.800 0.014 0.000 2.719 40 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 40 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 40 G C -1.369 173.536 174.900 0.007 0.000 1.201 40 G CA -0.775 44.321 45.100 -0.007 0.000 0.768 40 G HN 0.936 nan 8.290 nan 0.000 0.629 41 D N 1.956 122.356 120.400 -0.001 0.000 2.317 41 D HA 0.509 5.148 4.640 -0.000 0.000 0.252 41 D C 0.731 177.038 176.300 0.010 0.000 1.174 41 D CA 0.561 54.566 54.000 0.008 0.000 0.866 41 D CB 1.134 41.936 40.800 0.003 0.000 1.127 41 D HN 0.598 nan 8.370 nan 0.000 0.467 42 E N 0.354 120.570 120.200 0.026 0.000 2.416 42 E HA 0.514 4.864 4.350 -0.000 0.000 0.273 42 E C -0.828 175.793 176.600 0.035 0.000 0.935 42 E CA -0.952 55.468 56.400 0.033 0.000 0.784 42 E CB 1.871 31.607 29.700 0.060 0.000 1.301 42 E HN 0.055 nan 8.360 nan 0.000 0.454 43 T N 1.597 116.171 114.554 0.033 0.000 2.779 43 T HA 0.510 4.859 4.350 -0.000 0.000 0.280 43 T C -0.465 174.256 174.700 0.035 0.000 0.987 43 T CA -0.505 61.614 62.100 0.031 0.000 0.966 43 T CB 0.236 69.118 68.868 0.022 0.000 0.933 43 T HN 0.249 nan 8.240 nan 0.000 0.442 44 I N 2.883 123.475 120.570 0.037 0.000 2.382 44 I HA 0.663 4.833 4.170 -0.000 0.000 0.286 44 I C 0.384 176.518 176.117 0.027 0.000 1.002 44 I CA -1.001 60.321 61.300 0.036 0.000 1.135 44 I CB 1.428 39.458 38.000 0.049 0.000 1.288 44 I HN 0.613 nan 8.210 nan 0.000 0.448 45 A N 4.526 127.357 122.820 0.018 0.000 2.261 45 A HA 0.981 5.301 4.320 -0.000 0.000 0.323 45 A C 0.360 177.946 177.584 0.004 0.000 1.107 45 A CA -0.061 51.983 52.037 0.012 0.000 0.883 45 A CB 0.935 19.941 19.000 0.009 0.000 1.251 45 A HN 1.140 nan 8.150 nan 0.000 0.502 46 G N -0.506 108.294 108.800 0.000 0.000 2.781 46 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.683 46 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.683 46 G C -0.314 174.581 174.900 -0.009 0.000 1.390 46 G CA 0.022 45.117 45.100 -0.008 0.000 0.850 46 G HN 1.140 nan 8.290 nan 0.000 0.557 47 K N 0.817 121.207 120.400 -0.017 0.000 2.268 47 K HA 0.432 4.752 4.320 -0.000 0.000 0.276 47 K C -0.061 176.511 176.600 -0.046 0.000 1.080 47 K CA -0.861 55.416 56.287 -0.017 0.000 0.910 47 K CB 0.319 32.811 32.500 -0.013 0.000 1.163 47 K HN 0.312 nan 8.250 nan 0.000 0.465 48 K N 3.132 123.502 120.400 -0.050 0.000 2.227 48 K HA 0.193 4.512 4.320 -0.000 0.000 0.280 48 K C -0.668 175.840 176.600 -0.154 0.000 1.041 48 K CA -0.463 55.728 56.287 -0.159 0.000 0.905 48 K CB 1.643 34.039 32.500 -0.173 0.000 1.068 48 K HN 0.494 nan 8.250 nan 0.000 0.470 49 T N 3.808 118.219 114.554 -0.239 0.000 2.809 49 T HA 0.411 4.760 4.350 -0.000 0.000 0.296 49 T C -0.460 174.109 174.700 -0.218 0.000 1.015 49 T CA -0.508 61.520 62.100 -0.120 0.000 0.954 49 T CB -0.031 68.800 68.868 -0.061 0.000 0.950 49 T HN 0.183 nan 8.240 nan 0.000 0.450 50 F N 2.665 122.613 119.950 -0.004 0.000 2.404 50 F HA 0.274 4.801 4.527 -0.000 0.000 0.358 50 F C 2.014 177.811 175.800 -0.004 0.000 1.120 50 F CA -0.760 57.237 58.000 -0.004 0.000 1.144 50 F CB 1.201 40.199 39.000 -0.004 0.000 1.133 50 F HN 0.593 nan 8.300 nan 0.000 0.495 51 T N -0.930 113.695 114.554 0.117 0.000 3.065 51 T HA 0.300 4.649 4.350 -0.000 0.000 0.252 51 T C 1.032 175.776 174.700 0.073 0.000 1.099 51 T CA 0.392 62.534 62.100 0.070 0.000 1.063 51 T CB -0.138 68.746 68.868 0.027 0.000 0.948 51 T HN 0.605 nan 8.240 nan 0.000 0.506 52 G N 1.167 110.028 108.800 0.102 0.000 2.940 52 G HA2 0.524 4.484 3.960 -0.000 0.000 0.164 52 G HA3 0.524 4.484 3.960 -0.000 0.000 0.164 52 G C -0.782 174.157 174.900 0.065 0.000 1.326 52 G CA -0.889 44.254 45.100 0.071 0.000 1.020 52 G HN 0.289 nan 8.290 nan 0.000 0.586 53 N N -0.349 118.374 118.700 0.039 0.000 2.473 53 N HA 0.518 5.258 4.740 -0.000 0.000 0.291 53 N C -0.808 174.688 175.510 -0.023 0.000 1.083 53 N CA -0.182 52.872 53.050 0.007 0.000 0.951 53 N CB 2.202 40.689 38.487 0.000 0.000 1.164 53 N HN 0.134 nan 8.380 nan 0.000 0.480 54 V N 1.124 120.992 119.914 -0.077 0.000 2.628 54 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 54 V C -0.052 175.971 176.094 -0.119 0.000 1.045 54 V CA -0.720 61.484 62.300 -0.160 0.000 0.905 54 V CB 2.131 33.749 31.823 -0.342 0.000 0.997 54 V HN 0.555 nan 8.190 nan 0.000 0.436 55 E N 2.066 122.198 120.200 -0.112 0.000 2.256 55 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 55 E C -1.711 174.838 176.600 -0.084 0.000 0.877 55 E CA -0.528 55.825 56.400 -0.079 0.000 0.757 55 E CB 2.705 32.374 29.700 -0.051 0.000 1.183 55 E HN 0.428 nan 8.360 nan 0.000 0.418 56 V N 4.341 124.211 119.914 -0.072 0.000 2.376 56 V HA 0.121 4.241 4.120 -0.000 0.000 0.287 56 V C 0.500 176.569 176.094 -0.041 0.000 1.015 56 V CA -0.605 61.657 62.300 -0.063 0.000 0.834 56 V CB 1.294 33.077 31.823 -0.068 0.000 1.001 56 V HN 0.648 nan 8.190 nan 0.000 0.428 57 N N 3.523 122.203 118.700 -0.032 0.000 2.135 57 N HA -0.032 4.707 4.740 -0.000 0.000 0.186 57 N C 1.471 176.969 175.510 -0.019 0.000 1.027 57 N CA 1.331 54.367 53.050 -0.023 0.000 0.849 57 N CB 0.094 38.570 38.487 -0.017 0.000 1.002 57 N HN 0.745 nan 8.380 nan 0.000 0.425 58 G N 0.139 108.928 108.800 -0.018 0.000 2.913 58 G HA2 0.169 4.129 3.960 -0.000 0.000 0.145 58 G HA3 0.169 4.129 3.960 -0.000 0.000 0.145 58 G C 0.078 174.968 174.900 -0.016 0.000 1.801 58 G CA 0.400 45.491 45.100 -0.014 0.000 1.033 58 G HN 0.408 nan 8.290 nan 0.000 0.495 59 S N -1.459 114.233 115.700 -0.014 0.000 2.600 59 S HA 0.638 5.108 4.470 -0.000 0.000 0.300 59 S C -1.062 173.528 174.600 -0.017 0.000 1.087 59 S CA -0.738 57.453 58.200 -0.015 0.000 0.965 59 S CB 1.907 65.101 63.200 -0.010 0.000 1.089 59 S HN 0.975 nan 8.310 nan 0.000 0.496 60 L N 1.664 122.875 121.223 -0.019 0.000 2.342 60 L HA 0.649 4.989 4.340 -0.000 0.000 0.276 60 L C -0.707 176.155 176.870 -0.014 0.000 0.997 60 L CA 0.120 54.947 54.840 -0.021 0.000 0.838 60 L CB 1.602 43.642 42.059 -0.032 0.000 1.224 60 L HN 0.822 nan 8.230 nan 0.000 0.416 61 T N 6.287 120.836 114.554 -0.009 0.000 2.767 61 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 61 T C -0.053 174.644 174.700 -0.004 0.000 0.973 61 T CA -0.249 61.849 62.100 -0.005 0.000 0.996 61 T CB 0.654 69.522 68.868 -0.000 0.000 0.927 61 T HN 0.470 nan 8.240 nan 0.000 0.456 62 L N 4.223 125.443 121.223 -0.005 0.000 2.331 62 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 62 L C -2.073 174.794 176.870 -0.004 0.000 1.015 62 L CA -2.808 52.028 54.840 -0.006 0.000 0.807 62 L CB 1.148 43.201 42.059 -0.010 0.000 1.293 62 L HN 0.361 nan 8.230 nan 0.000 0.451 63 P HA 0.118 nan 4.420 nan 0.000 0.271 63 P C -0.998 176.297 177.300 -0.008 0.000 1.220 63 P CA -0.118 62.977 63.100 -0.008 0.000 0.768 63 P CB 0.503 32.192 31.700 -0.018 0.000 0.848 64 T N 0.479 115.037 114.554 0.007 0.000 2.908 64 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 64 T C -0.741 173.986 174.700 0.046 0.000 1.034 64 T CA -0.966 61.149 62.100 0.025 0.000 1.010 64 T CB 2.191 71.081 68.868 0.037 0.000 1.068 64 T HN 0.340 nan 8.240 nan 0.000 0.481 65 K N 0.555 121.011 120.400 0.093 0.000 2.569 65 K HA 0.532 4.852 4.320 -0.000 0.000 0.259 65 K C -1.587 175.239 176.600 0.376 0.000 0.932 65 K CA -0.500 55.892 56.287 0.176 0.000 0.833 65 K CB 2.119 34.672 32.500 0.088 0.000 1.340 65 K HN 0.701 nan 8.250 nan 0.000 0.429 66 S N 2.068 117.994 115.700 0.376 0.000 2.503 66 S HA 0.619 5.089 4.470 -0.000 0.000 0.301 66 S C -1.690 173.092 174.600 0.304 0.000 1.087 66 S CA -0.664 57.729 58.200 0.322 0.000 1.042 66 S CB 0.912 64.205 63.200 0.155 0.000 1.043 66 S HN 0.567 nan 8.310 nan 0.000 0.489 67 W N 1.768 122.956 121.300 -0.186 0.000 3.029 67 W HA 0.741 5.401 4.660 0.000 0.000 0.339 67 W C -0.898 175.484 176.519 -0.228 0.000 1.198 67 W CA -0.338 56.813 57.345 -0.324 0.000 1.148 67 W CB 1.530 30.502 29.460 -0.814 0.000 1.451 67 W HN 0.575 nan 8.180 nan 0.000 0.564 68 S N 1.801 116.624 115.700 -1.462 0.000 2.556 68 S HA 0.747 5.216 4.470 -0.000 0.000 0.280 68 S C -0.899 172.680 174.600 -1.702 0.000 1.141 68 S CA 0.070 57.516 58.200 -1.256 0.000 0.883 68 S CB 0.765 63.639 63.200 -0.542 0.000 1.103 68 S HN 1.503 nan 8.310 nan 0.000 0.453 69 G N 1.819 109.917 108.800 -1.170 0.000 2.387 69 G HA2 0.405 4.365 3.960 -0.000 0.000 0.294 69 G HA3 0.405 4.365 3.960 -0.000 0.000 0.294 69 G C -1.930 172.845 174.900 -0.208 0.000 1.509 69 G CA -0.681 44.022 45.100 -0.661 0.000 0.806 69 G HN 0.722 nan 8.290 nan 0.000 0.546 70 E N 0.560 120.715 120.200 -0.076 0.000 2.152 70 E HA 0.306 4.655 4.350 -0.000 0.000 0.285 70 E C 0.831 177.469 176.600 0.062 0.000 1.043 70 E CA -0.560 55.835 56.400 -0.009 0.000 0.839 70 E CB 0.613 30.297 29.700 -0.027 0.000 1.069 70 E HN 0.374 nan 8.360 nan 0.000 0.399 71 L N 3.819 125.091 121.223 0.081 0.000 2.313 71 L HA 0.216 4.556 4.340 -0.000 0.000 0.214 71 L C 1.125 178.016 176.870 0.036 0.000 1.119 71 L CA 0.687 55.586 54.840 0.099 0.000 0.809 71 L CB -0.329 41.798 42.059 0.114 0.000 0.933 71 L HN 0.767 nan 8.230 nan 0.000 0.449 72 G N -2.410 106.387 108.800 -0.006 0.000 2.326 72 G HA2 0.307 4.267 3.960 -0.000 0.000 0.413 72 G HA3 0.307 4.267 3.960 -0.000 0.000 0.413 72 G C 0.298 175.139 174.900 -0.097 0.000 1.444 72 G CA -0.479 44.594 45.100 -0.045 0.000 1.002 72 G HN 0.218 nan 8.290 nan 0.000 0.649 73 G N -1.050 107.677 108.800 -0.122 0.000 2.189 73 G HA2 0.316 4.276 3.960 -0.000 0.000 0.267 73 G HA3 0.316 4.276 3.960 -0.000 0.000 0.267 73 G C 2.026 176.829 174.900 -0.161 0.000 0.975 73 G CA 1.443 46.435 45.100 -0.180 0.000 0.644 73 G HN 3.050 nan 8.290 nan 0.000 0.537 74 G N -1.045 107.688 108.800 -0.112 0.000 2.194 74 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 74 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 74 G C 0.413 175.265 174.900 -0.079 0.000 0.987 74 G CA 0.269 45.314 45.100 -0.092 0.000 0.635 74 G HN 1.313 nan 8.290 nan 0.000 0.520 75 I N 1.949 122.466 120.570 -0.089 0.000 2.496 75 I HA 0.356 4.525 4.170 -0.000 0.000 0.285 75 I C 0.755 176.873 176.117 0.003 0.000 1.080 75 I CA -0.051 61.221 61.300 -0.046 0.000 1.404 75 I CB 0.754 38.723 38.000 -0.052 0.000 1.403 75 I HN 0.011 nan 8.210 nan 0.000 0.539 76 I N 6.795 127.380 120.570 0.025 0.000 2.441 76 I HA 0.358 4.527 4.170 -0.000 0.000 0.295 76 I C -0.737 175.419 176.117 0.066 0.000 0.994 76 I CA -0.817 60.493 61.300 0.016 0.000 1.144 76 I CB 2.120 40.110 38.000 -0.016 0.000 1.314 76 I HN 0.349 nan 8.210 nan 0.000 0.445 77 L N 5.270 126.529 121.223 0.060 0.000 2.376 77 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 77 L C -0.715 176.195 176.870 0.067 0.000 0.987 77 L CA 0.145 55.071 54.840 0.144 0.000 0.828 77 L CB 1.827 44.040 42.059 0.256 0.000 1.249 77 L HN 0.450 nan 8.230 nan 0.000 0.409 78 S N 6.021 121.785 115.700 0.106 0.000 2.456 78 S HA 0.735 5.205 4.470 -0.000 0.000 0.316 78 S C -0.647 174.057 174.600 0.175 0.000 1.089 78 S CA -0.487 57.745 58.200 0.054 0.000 1.101 78 S CB 0.785 64.002 63.200 0.028 0.000 0.995 78 S HN 0.511 nan 8.310 nan 0.000 0.468 79 L N 3.256 124.583 121.223 0.174 0.000 2.362 79 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 79 L C -0.028 176.984 176.870 0.237 0.000 1.002 79 L CA -0.703 54.281 54.840 0.240 0.000 0.818 79 L CB 1.923 44.117 42.059 0.224 0.000 1.298 79 L HN 0.468 nan 8.230 nan 0.000 0.420 80 R N 2.747 123.403 120.500 0.261 0.000 2.514 80 R HA 0.277 4.617 4.340 -0.000 0.000 0.296 80 R C -1.023 175.413 176.300 0.226 0.000 1.012 80 R CA -0.738 55.525 56.100 0.272 0.000 0.897 80 R CB 1.817 32.206 30.300 0.149 0.000 1.184 80 R HN 0.491 nan 8.270 nan 0.000 0.440 81 K N 4.337 124.891 120.400 0.257 0.000 2.316 81 K HA 0.155 4.474 4.320 -0.000 0.000 0.289 81 K C -0.925 175.681 176.600 0.010 0.000 1.070 81 K CA -0.028 56.286 56.287 0.045 0.000 0.928 81 K CB 0.747 33.144 32.500 -0.171 0.000 1.039 81 K HN 0.481 nan 8.250 nan 0.000 0.480 82 K N 3.398 123.790 120.400 -0.013 0.000 2.473 82 K HA 0.208 4.528 4.320 -0.000 0.000 0.246 82 K C 0.166 176.748 176.600 -0.030 0.000 1.011 82 K CA -0.042 56.236 56.287 -0.015 0.000 0.984 82 K CB 1.305 33.799 32.500 -0.010 0.000 1.250 82 K HN 1.018 nan 8.250 nan 0.000 0.454 83 G N 1.741 110.521 108.800 -0.034 0.000 2.536 83 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.280 83 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.280 83 G C 0.544 175.417 174.900 -0.045 0.000 1.152 83 G CA 0.529 45.608 45.100 -0.033 0.000 0.970 83 G HN 0.541 nan 8.290 nan 0.000 0.549 84 T N -1.869 112.663 114.554 -0.037 0.000 3.214 84 T HA 0.569 4.919 4.350 -0.000 0.000 0.264 84 T C 0.406 175.078 174.700 -0.047 0.000 1.012 84 T CA 1.091 63.168 62.100 -0.038 0.000 0.901 84 T CB 0.315 69.171 68.868 -0.020 0.000 1.070 84 T HN 0.760 nan 8.240 nan 0.000 0.561 85 T N 1.782 116.299 114.554 -0.061 0.000 2.829 85 T HA 0.584 4.933 4.350 -0.000 0.000 0.280 85 T C -0.570 174.052 174.700 -0.129 0.000 0.999 85 T CA -0.492 61.556 62.100 -0.088 0.000 0.983 85 T CB 1.912 70.746 68.868 -0.058 0.000 0.968 85 T HN 0.101 nan 8.240 nan 0.000 0.446 86 V N 4.027 123.781 119.914 -0.267 0.000 2.370 86 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 86 V C 0.138 176.117 176.094 -0.192 0.000 1.023 86 V CA -0.813 61.320 62.300 -0.279 0.000 0.857 86 V CB 1.241 32.666 31.823 -0.662 0.000 0.985 86 V HN 0.847 nan 8.190 nan 0.000 0.443 87 E N 4.995 125.174 120.200 -0.034 0.000 2.227 87 E HA 0.518 4.868 4.350 -0.000 0.000 0.282 87 E C -1.209 175.454 176.600 0.104 0.000 1.015 87 E CA -0.416 55.970 56.400 -0.024 0.000 0.823 87 E CB 1.343 31.027 29.700 -0.025 0.000 1.081 87 E HN 0.751 nan 8.360 nan 0.000 0.396 88 Y N -0.990 119.371 120.300 0.101 0.000 2.536 88 Y HA 0.730 5.280 4.550 -0.000 0.000 0.347 88 Y C -0.616 175.361 175.900 0.128 0.000 1.000 88 Y CA -1.135 57.060 58.100 0.158 0.000 1.051 88 Y CB 1.934 40.550 38.460 0.260 0.000 1.259 88 Y HN 0.294 nan 8.280 nan 0.000 0.468 89 S N 2.752 118.672 115.700 0.367 0.000 2.614 89 S HA 0.573 5.043 4.470 -0.000 0.000 0.288 89 S C -1.096 173.694 174.600 0.317 0.000 1.137 89 S CA -0.689 57.678 58.200 0.278 0.000 0.992 89 S CB 0.689 63.964 63.200 0.125 0.000 1.026 89 S HN 0.644 nan 8.310 nan 0.000 0.486 90 I N 3.650 124.427 120.570 0.345 0.000 2.365 90 I HA 0.575 4.744 4.170 -0.000 0.000 0.291 90 I C 0.981 177.228 176.117 0.218 0.000 1.004 90 I CA -0.013 61.465 61.300 0.296 0.000 1.311 90 I CB 1.298 39.527 38.000 0.382 0.000 1.401 90 I HN 0.701 nan 8.210 nan 0.000 0.491 91 G N 2.873 111.768 108.800 0.158 0.000 3.166 91 G HA2 0.768 4.728 3.960 -0.000 0.000 0.267 91 G HA3 0.768 4.728 3.960 -0.000 0.000 0.267 91 G C -0.272 174.668 174.900 0.068 0.000 1.256 91 G CA -0.344 44.821 45.100 0.107 0.000 0.859 91 G HN 1.004 nan 8.290 nan 0.000 0.590 92 G N -0.846 107.974 108.800 0.033 0.000 2.584 92 G HA2 0.285 4.245 3.960 -0.000 0.000 0.229 92 G HA3 0.285 4.245 3.960 -0.000 0.000 0.229 92 G C -0.393 174.502 174.900 -0.008 0.000 1.320 92 G CA 0.653 45.754 45.100 0.001 0.000 0.891 92 G HN 1.347 nan 8.290 nan 0.000 0.573 93 E N -1.145 119.032 120.200 -0.039 0.000 2.343 93 E HA 0.501 4.851 4.350 -0.000 0.000 0.286 93 E C 0.074 176.617 176.600 -0.096 0.000 0.915 93 E CA -0.859 55.507 56.400 -0.056 0.000 0.784 93 E CB 0.957 30.632 29.700 -0.043 0.000 1.251 93 E HN 0.697 nan 8.360 nan 0.000 0.407 94 I N 4.165 124.653 120.570 -0.137 0.000 2.752 94 I HA -0.038 4.132 4.170 -0.000 0.000 0.286 94 I C 0.843 176.873 176.117 -0.145 0.000 1.180 94 I CA 0.759 61.943 61.300 -0.193 0.000 1.404 94 I CB 0.321 38.157 38.000 -0.274 0.000 1.389 94 I HN 0.595 nan 8.210 nan 0.000 0.549 95 S N 2.405 118.024 115.700 -0.136 0.000 2.603 95 S HA 0.303 4.773 4.470 -0.000 0.000 0.232 95 S C 0.292 174.829 174.600 -0.106 0.000 1.016 95 S CA -0.470 57.669 58.200 -0.103 0.000 0.976 95 S CB 0.412 63.563 63.200 -0.082 0.000 0.921 95 S HN 0.560 nan 8.310 nan 0.000 0.516 96 S N 0.488 116.106 115.700 -0.137 0.000 2.671 96 S HA 0.609 5.079 4.470 -0.000 0.000 0.277 96 S C -0.657 173.844 174.600 -0.166 0.000 1.165 96 S CA -0.712 57.410 58.200 -0.130 0.000 0.822 96 S CB 1.408 64.537 63.200 -0.119 0.000 1.150 96 S HN 0.182 nan 8.310 nan 0.000 0.479 97 S N 0.105 115.719 115.700 -0.144 0.000 2.572 97 S HA 0.547 5.017 4.470 -0.000 0.000 0.279 97 S C -0.731 173.741 174.600 -0.214 0.000 1.341 97 S CA -0.256 57.848 58.200 -0.160 0.000 1.043 97 S CB -0.389 62.744 63.200 -0.112 0.000 0.887 97 S HN 0.452 nan 8.310 nan 0.000 0.516 98 I N 4.567 124.969 120.570 -0.279 0.000 2.529 98 I HA 0.273 4.443 4.170 -0.000 0.000 0.284 98 I C -0.564 175.390 176.117 -0.271 0.000 1.088 98 I CA -0.352 60.731 61.300 -0.362 0.000 1.062 98 I CB 1.458 39.034 38.000 -0.707 0.000 1.218 98 I HN 0.453 nan 8.210 nan 0.000 0.442 99 L N 4.903 126.041 121.223 -0.140 0.000 2.439 99 L HA 0.405 4.745 4.340 -0.000 0.000 0.269 99 L C 0.994 177.897 176.870 0.055 0.000 1.179 99 L CA -0.375 54.438 54.840 -0.045 0.000 0.828 99 L CB 0.808 42.841 42.059 -0.042 0.000 1.106 99 L HN 0.656 nan 8.230 nan 0.000 0.467 100 A N 2.556 125.434 122.820 0.097 0.000 2.540 100 A HA 0.103 4.423 4.320 -0.000 0.000 0.239 100 A C 0.859 178.418 177.584 -0.043 0.000 1.061 100 A CA 0.148 52.253 52.037 0.114 0.000 0.758 100 A CB -0.336 18.706 19.000 0.069 0.000 0.991 100 A HN 0.989 nan 8.150 nan 0.000 0.502 101 N N -0.618 117.929 118.700 -0.256 0.000 2.815 101 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 101 N C 0.329 175.616 175.510 -0.372 0.000 1.030 101 N CA 1.486 54.198 53.050 -0.563 0.000 0.881 101 N CB -2.078 36.267 38.487 -0.237 0.000 1.134 101 N HN 1.146 nan 8.380 nan 0.000 0.582 102 S N -0.123 115.471 115.700 -0.176 0.000 2.576 102 S HA 0.313 4.782 4.470 -0.000 0.000 0.276 102 S C 0.336 174.873 174.600 -0.105 0.000 1.339 102 S CA -0.762 57.373 58.200 -0.108 0.000 1.039 102 S CB 0.863 64.020 63.200 -0.071 0.000 0.902 102 S HN 0.188 nan 8.310 nan 0.000 0.516 103 N N 1.892 120.550 118.700 -0.070 0.000 2.518 103 N HA 0.248 4.988 4.740 -0.000 0.000 0.266 103 N C -0.747 174.748 175.510 -0.026 0.000 1.196 103 N CA -0.101 52.928 53.050 -0.036 0.000 0.947 103 N CB 0.383 38.858 38.487 -0.019 0.000 1.098 103 N HN 0.630 nan 8.380 nan 0.000 0.450 104 L N 2.011 123.233 121.223 -0.001 0.000 2.259 104 L HA 0.214 4.554 4.340 -0.000 0.000 0.288 104 L C 1.349 178.223 176.870 0.005 0.000 1.051 104 L CA -0.525 54.313 54.840 -0.003 0.000 0.824 104 L CB 0.909 42.982 42.059 0.024 0.000 1.206 104 L HN 0.412 nan 8.230 nan 0.000 0.429 105 V N -0.742 119.168 119.914 -0.007 0.000 3.578 105 V HA 0.110 4.230 4.120 -0.000 0.000 0.290 105 V C 1.478 177.578 176.094 0.011 0.000 1.376 105 V CA 0.463 62.764 62.300 0.002 0.000 1.083 105 V CB 0.027 31.846 31.823 -0.006 0.000 0.911 105 V HN 0.792 nan 8.190 nan 0.000 0.433 106 N N 1.833 120.540 118.700 0.011 0.000 2.058 106 N HA -0.095 4.644 4.740 -0.000 0.000 0.191 106 N C 0.889 176.429 175.510 0.050 0.000 1.037 106 N CA 1.525 54.587 53.050 0.020 0.000 0.848 106 N CB 0.065 38.558 38.487 0.010 0.000 1.021 106 N HN 0.601 nan 8.380 nan 0.000 0.422 107 R N -0.596 119.953 120.500 0.081 0.000 2.651 107 R HA 0.388 4.728 4.340 -0.000 0.000 0.278 107 R C -1.260 175.105 176.300 0.109 0.000 1.010 107 R CA -0.666 55.513 56.100 0.131 0.000 0.896 107 R CB 2.080 32.527 30.300 0.246 0.000 1.211 107 R HN -0.009 nan 8.270 nan 0.000 0.456 108 S N 0.992 116.722 115.700 0.050 0.000 2.525 108 S HA 0.284 4.754 4.470 -0.000 0.000 0.290 108 S C 0.080 174.548 174.600 -0.220 0.000 1.152 108 S CA -0.729 57.447 58.200 -0.039 0.000 1.072 108 S CB 1.811 64.986 63.200 -0.042 0.000 1.027 108 S HN 0.262 nan 8.310 nan 0.000 0.500 109 V N 5.188 124.920 119.914 -0.304 0.000 2.540 109 V HA 0.117 4.237 4.120 -0.000 0.000 0.297 109 V C -2.000 173.812 176.094 -0.469 0.000 1.024 109 V CA -1.178 60.749 62.300 -0.622 0.000 1.105 109 V CB -0.113 31.529 31.823 -0.301 0.000 0.938 109 V HN 0.665 nan 8.190 nan 0.000 0.482 110 P HA 0.057 nan 4.420 nan 0.000 0.269 110 P C 1.062 178.349 177.300 -0.022 0.000 1.215 110 P CA -0.047 62.898 63.100 -0.257 0.000 0.780 110 P CB 0.424 31.985 31.700 -0.232 0.000 0.898 111 N N 1.905 120.602 118.700 -0.006 0.000 2.061 111 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 111 N C 1.223 176.748 175.510 0.024 0.000 1.030 111 N CA 1.612 54.668 53.050 0.010 0.000 0.856 111 N CB 0.072 38.558 38.487 -0.001 0.000 1.023 111 N HN 0.566 nan 8.380 nan 0.000 0.424 112 E N -0.908 119.291 120.200 -0.002 0.000 2.401 112 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 112 E C 0.899 177.339 176.600 -0.268 0.000 1.023 112 E CA 0.858 57.168 56.400 -0.150 0.000 0.859 112 E CB -0.348 29.205 29.700 -0.244 0.000 0.780 112 E HN 0.477 nan 8.360 nan 0.000 0.523 113 F N 0.771 120.715 119.950 -0.009 0.000 2.749 113 F HA 0.202 4.729 4.527 -0.000 0.000 0.300 113 F C 0.818 176.705 175.800 0.144 0.000 1.103 113 F CA -0.716 57.319 58.000 0.058 0.000 1.342 113 F CB 0.384 39.407 39.000 0.038 0.000 1.098 113 F HN -0.027 nan 8.300 nan 0.000 0.586 114 C N 3.708 123.128 119.300 0.200 0.000 2.601 114 C HA 0.277 4.737 4.460 -0.000 0.000 0.409 114 C C -1.408 173.674 174.990 0.152 0.000 1.293 114 C CA -1.189 57.913 59.018 0.140 0.000 2.101 114 C CB 0.185 27.955 27.740 0.051 0.000 2.639 114 C HN 0.129 nan 8.230 nan 0.000 0.592 115 P HA 0.221 nan 4.420 nan 0.000 0.280 115 P C 0.419 177.757 177.300 0.063 0.000 1.272 115 P CA -0.469 62.717 63.100 0.143 0.000 0.819 115 P CB 0.765 32.543 31.700 0.130 0.000 1.122 116 R N 1.472 122.007 120.500 0.058 0.000 2.070 116 R HA -0.089 4.251 4.340 -0.000 0.000 0.233 116 R C 0.200 176.510 176.300 0.018 0.000 1.137 116 R CA 1.441 57.560 56.100 0.032 0.000 0.945 116 R CB -0.272 30.045 30.300 0.029 0.000 0.845 116 R HN 0.577 nan 8.270 nan 0.000 0.430 117 N N -0.301 118.408 118.700 0.015 0.000 2.432 117 N HA 0.240 4.980 4.740 -0.000 0.000 0.292 117 N C -1.113 174.382 175.510 -0.024 0.000 1.193 117 N CA -0.849 52.199 53.050 -0.003 0.000 0.878 117 N CB 1.275 39.759 38.487 -0.005 0.000 1.252 117 N HN -0.017 nan 8.380 nan 0.000 0.520 118 R N 0.443 120.922 120.500 -0.035 0.000 2.523 118 R HA 0.024 4.364 4.340 -0.000 0.000 0.281 118 R C -0.848 175.401 176.300 -0.085 0.000 0.969 118 R CA 0.378 56.442 56.100 -0.059 0.000 1.093 118 R CB -0.222 30.045 30.300 -0.054 0.000 0.917 118 R HN 0.478 nan 8.270 nan 0.000 0.408 119 C N 2.141 121.361 119.300 -0.134 0.000 2.345 119 C HA 0.301 4.761 4.460 -0.000 0.000 0.323 119 C C 0.109 175.003 174.990 -0.161 0.000 1.276 119 C CA -0.607 58.321 59.018 -0.151 0.000 1.543 119 C CB 1.621 29.219 27.740 -0.236 0.000 2.211 119 C HN 0.690 nan 8.230 nan 0.000 0.493 120 S N 3.604 119.211 115.700 -0.154 0.000 2.410 120 S HA 0.468 4.938 4.470 -0.000 0.000 0.304 120 S C -0.332 174.189 174.600 -0.132 0.000 1.095 120 S CA -0.330 57.755 58.200 -0.191 0.000 1.089 120 S CB 0.109 63.032 63.200 -0.462 0.000 0.968 120 S HN 0.523 nan 8.310 nan 0.000 0.480 121 L N 4.010 125.183 121.223 -0.083 0.000 2.255 121 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 121 L C -0.167 176.689 176.870 -0.024 0.000 1.046 121 L CA -0.849 53.922 54.840 -0.116 0.000 0.816 121 L CB 0.608 42.396 42.059 -0.451 0.000 1.197 121 L HN 0.257 nan 8.230 nan 0.000 0.427 122 V N 2.721 122.630 119.914 -0.008 0.000 2.614 122 V HA 0.570 4.690 4.120 -0.000 0.000 0.291 122 V C 0.845 176.809 176.094 -0.218 0.000 1.049 122 V CA -0.031 62.208 62.300 -0.101 0.000 1.038 122 V CB 1.181 32.966 31.823 -0.063 0.000 0.980 122 V HN 0.935 nan 8.190 nan 0.000 0.481 123 G N 2.508 110.892 108.800 -0.694 0.000 2.680 123 G HA2 0.605 4.565 3.960 -0.000 0.000 0.290 123 G HA3 0.605 4.565 3.960 -0.000 0.000 0.290 123 G C -1.587 172.899 174.900 -0.690 0.000 1.355 123 G CA -0.450 44.141 45.100 -0.848 0.000 0.903 123 G HN 0.778 nan 8.290 nan 0.000 0.474 124 H N 0.405 119.349 119.070 -0.209 0.000 2.895 124 H HA 0.509 5.065 4.556 -0.000 0.000 0.373 124 H C -1.006 174.510 175.328 0.313 0.000 1.174 124 H CA -0.924 55.170 56.048 0.075 0.000 1.144 124 H CB 2.185 31.986 29.762 0.065 0.000 1.793 124 H HN 0.275 nan 8.280 nan 0.000 0.551 125 M N 4.152 123.528 119.600 -0.374 0.000 2.113 125 M HA 0.137 4.617 4.480 -0.000 0.000 0.352 125 M C 0.146 176.211 176.300 -0.392 0.000 1.170 125 M CA -0.916 54.270 55.300 -0.189 0.000 1.053 125 M CB 1.110 33.684 32.600 -0.044 0.000 1.601 125 M HN 0.234 nan 8.290 nan 0.000 0.459 126 V N 3.751 123.620 119.914 -0.075 0.000 2.678 126 V HA 0.103 4.223 4.120 -0.000 0.000 0.304 126 V C 1.463 177.540 176.094 -0.029 0.000 1.086 126 V CA 2.017 64.321 62.300 0.007 0.000 1.246 126 V CB -0.330 31.513 31.823 0.032 0.000 0.861 126 V HN 1.191 nan 8.190 nan 0.000 0.491 127 G N 2.948 111.750 108.800 0.003 0.000 2.213 127 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.236 127 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.236 127 G C 0.415 175.242 174.900 -0.121 0.000 0.991 127 G CA -0.145 44.922 45.100 -0.055 0.000 0.629 127 G HN 1.563 nan 8.290 nan 0.000 0.517 128 G N -1.996 106.735 108.800 -0.115 0.000 2.947 128 G HA2 0.493 4.453 3.960 -0.000 0.000 0.293 128 G HA3 0.493 4.453 3.960 -0.000 0.000 0.293 128 G C -0.378 174.515 174.900 -0.012 0.000 1.243 128 G CA -0.073 44.922 45.100 -0.174 0.000 0.802 128 G HN 0.332 nan 8.290 nan 0.000 0.560 129 W N 0.734 122.135 121.300 0.168 0.000 3.123 129 W HA 0.312 4.973 4.660 0.000 0.000 0.383 129 W C 0.154 176.794 176.519 0.201 0.000 1.102 129 W CA -0.647 56.828 57.345 0.217 0.000 1.865 129 W CB 0.617 30.151 29.460 0.123 0.000 1.111 129 W HN 0.122 nan 8.180 nan 0.000 0.621 130 N N 1.795 120.673 118.700 0.297 0.000 2.470 130 N HA 0.349 5.088 4.740 -0.000 0.000 0.268 130 N C -0.152 175.503 175.510 0.241 0.000 1.136 130 N CA 0.248 53.431 53.050 0.221 0.000 0.961 130 N CB 1.225 39.799 38.487 0.146 0.000 1.067 130 N HN -0.057 nan 8.380 nan 0.000 0.468 131 A N 1.727 124.691 122.820 0.239 0.000 2.337 131 A HA 0.834 5.154 4.320 -0.000 0.000 0.331 131 A C -0.656 177.021 177.584 0.154 0.000 1.137 131 A CA -0.658 51.477 52.037 0.164 0.000 0.807 131 A CB 0.656 19.721 19.000 0.108 0.000 1.250 131 A HN 0.622 nan 8.150 nan 0.000 0.468 132 F N -0.507 119.444 119.950 0.001 0.000 2.849 132 F HA 0.862 5.389 4.527 -0.000 0.000 0.341 132 F C -0.361 175.367 175.800 -0.120 0.000 1.185 132 F CA -0.808 57.066 58.000 -0.209 0.000 1.007 132 F CB 1.242 39.937 39.000 -0.508 0.000 1.454 132 F HN 0.834 nan 8.300 nan 0.000 0.518 133 H N -0.383 118.705 119.070 0.031 0.000 3.046 133 H HA 0.597 5.153 4.556 -0.000 0.000 0.363 133 H C -2.112 173.325 175.328 0.181 0.000 1.203 133 H CA -1.076 54.974 56.048 0.003 0.000 1.169 133 H CB 1.918 31.625 29.762 -0.091 0.000 1.851 133 H HN 0.776 nan 8.280 nan 0.000 0.546 134 I N 2.572 123.347 120.570 0.342 0.000 2.378 134 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 134 I C -0.606 175.669 176.117 0.264 0.000 0.992 134 I CA -0.647 60.836 61.300 0.305 0.000 1.154 134 I CB 1.666 39.843 38.000 0.294 0.000 1.315 134 I HN 0.466 nan 8.210 nan 0.000 0.448 135 D N 6.171 126.774 120.400 0.339 0.000 2.304 135 D HA 0.376 5.016 4.640 -0.000 0.000 0.250 135 D C -0.386 175.955 176.300 0.069 0.000 1.107 135 D CA 0.108 54.221 54.000 0.189 0.000 0.885 135 D CB 2.013 42.972 40.800 0.266 0.000 1.192 135 D HN 0.358 nan 8.370 nan 0.000 0.436 136 I N 4.084 124.611 120.570 -0.072 0.000 2.390 136 I HA 0.314 4.483 4.170 -0.000 0.000 0.283 136 I C -2.601 173.449 176.117 -0.111 0.000 1.016 136 I CA -2.355 58.869 61.300 -0.126 0.000 1.151 136 I CB 1.636 39.457 38.000 -0.299 0.000 1.293 136 I HN 0.105 nan 8.210 nan 0.000 0.458 137 P HA 0.235 nan 4.420 nan 0.000 0.278 137 P C 0.676 177.961 177.300 -0.025 0.000 1.266 137 P CA -0.481 62.606 63.100 -0.022 0.000 0.807 137 P CB 0.858 32.566 31.700 0.013 0.000 1.094 138 S N -0.397 115.296 115.700 -0.011 0.000 2.407 138 S HA -0.229 4.241 4.470 -0.000 0.000 0.235 138 S C 1.704 176.303 174.600 -0.003 0.000 1.036 138 S CA 2.153 60.352 58.200 -0.001 0.000 1.013 138 S CB -1.870 61.332 63.200 0.004 0.000 0.820 138 S HN 0.466 nan 8.310 nan 0.000 0.476 139 S N 1.503 117.201 115.700 -0.003 0.000 2.359 139 S HA 0.222 4.692 4.470 -0.000 0.000 0.224 139 S C 2.033 176.623 174.600 -0.017 0.000 1.035 139 S CA 1.257 59.454 58.200 -0.005 0.000 1.018 139 S CB -1.258 61.943 63.200 0.002 0.000 0.876 139 S HN 1.343 nan 8.310 nan 0.000 0.448 140 G N -0.158 108.627 108.800 -0.024 0.000 2.238 140 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 140 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 140 G C 0.152 175.031 174.900 -0.035 0.000 0.996 140 G CA -0.095 44.977 45.100 -0.047 0.000 0.632 140 G HN 0.521 nan 8.290 nan 0.000 0.503 141 V N 2.903 122.810 119.914 -0.011 0.000 2.377 141 V HA 0.263 4.383 4.120 -0.000 0.000 0.254 141 V C 1.499 177.608 176.094 0.025 0.000 1.060 141 V CA -0.255 62.048 62.300 0.007 0.000 1.068 141 V CB -0.456 31.373 31.823 0.010 0.000 1.113 141 V HN 0.513 nan 8.190 nan 0.000 0.484 142 C N 4.756 124.077 119.300 0.035 0.000 2.705 142 C HA 0.344 4.804 4.460 -0.000 0.000 0.382 142 C C 0.556 175.595 174.990 0.081 0.000 1.322 142 C CA -0.479 58.579 59.018 0.066 0.000 2.290 142 C CB -0.151 27.637 27.740 0.079 0.000 2.650 142 C HN 0.806 nan 8.230 nan 0.000 0.695 143 Q N 0.210 120.089 119.800 0.130 0.000 2.331 143 Q HA 0.278 4.618 4.340 -0.000 0.000 0.272 143 Q C -1.196 174.848 176.000 0.074 0.000 1.062 143 Q CA -0.311 55.527 55.803 0.058 0.000 0.806 143 Q CB 2.077 30.869 28.738 0.090 0.000 1.312 143 Q HN 0.882 nan 8.270 nan 0.000 0.431 144 W N 4.637 125.758 121.300 -0.299 0.000 2.351 144 W HA 0.336 4.996 4.660 -0.000 0.000 0.311 144 W C -1.527 174.700 176.519 -0.486 0.000 1.168 144 W CA -0.376 56.821 57.345 -0.246 0.000 1.200 144 W CB 0.536 29.858 29.460 -0.230 0.000 1.221 144 W HN 0.769 nan 8.180 nan 0.000 0.519 145 F N 4.185 123.570 119.950 -0.941 0.000 2.805 145 F HA 0.282 4.809 4.527 -0.000 0.000 0.317 145 F C 1.101 176.329 175.800 -0.953 0.000 1.146 145 F CA -0.275 57.217 58.000 -0.846 0.000 1.265 145 F CB 0.237 38.683 39.000 -0.923 0.000 0.992 145 F HN 0.324 nan 8.300 nan 0.000 0.511 146 G N 0.446 108.309 108.800 -1.562 0.000 2.532 146 G HA2 0.523 4.482 3.960 -0.000 0.000 0.291 146 G HA3 0.523 4.482 3.960 -0.000 0.000 0.291 146 G C -2.620 172.253 174.900 -0.045 0.000 1.349 146 G CA -1.530 43.184 45.100 -0.644 0.000 1.038 146 G HN -0.156 nan 8.290 nan 0.000 0.518 147 P HA 0.216 nan 4.420 nan 0.000 0.275 147 P C 0.137 177.656 177.300 0.366 0.000 1.266 147 P CA -0.319 62.912 63.100 0.218 0.000 0.793 147 P CB 0.019 31.810 31.700 0.152 0.000 1.074 148 T N 0.133 114.799 114.554 0.188 0.000 2.891 148 T HA 0.346 4.696 4.350 -0.000 0.000 0.296 148 T C 0.233 174.956 174.700 0.039 0.000 1.025 148 T CA 0.633 62.781 62.100 0.080 0.000 1.149 148 T CB -0.602 68.281 68.868 0.025 0.000 1.007 148 T HN 0.588 nan 8.240 nan 0.000 0.528 149 A N 2.174 124.935 122.820 -0.099 0.000 2.574 149 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 149 A C 0.474 177.921 177.584 -0.228 0.000 1.062 149 A CA -0.550 51.404 52.037 -0.138 0.000 0.686 149 A CB 1.444 20.353 19.000 -0.150 0.000 1.285 149 A HN 0.832 nan 8.150 nan 0.000 0.403 150 S N -0.725 114.877 115.700 -0.163 0.000 2.817 150 S HA 0.420 4.890 4.470 -0.000 0.000 0.262 150 S C 0.310 174.829 174.600 -0.135 0.000 1.051 150 S CA 0.579 58.685 58.200 -0.157 0.000 1.185 150 S CB -0.476 62.659 63.200 -0.107 0.000 1.152 150 S HN 2.049 nan 8.310 nan 0.000 0.653 151 S N -0.065 115.561 115.700 -0.122 0.000 2.618 151 S HA 0.920 5.390 4.470 -0.000 0.000 0.277 151 S C -0.222 174.322 174.600 -0.093 0.000 1.138 151 S CA -0.326 57.815 58.200 -0.098 0.000 0.844 151 S CB 1.484 64.647 63.200 -0.063 0.000 1.127 151 S HN 1.710 nan 8.310 nan 0.000 0.474 152 G N 0.280 109.035 108.800 -0.076 0.000 2.334 152 G HA2 0.332 4.292 3.960 -0.000 0.000 0.566 152 G HA3 0.332 4.292 3.960 -0.000 0.000 0.566 152 G C -1.075 173.797 174.900 -0.047 0.000 1.413 152 G CA -0.511 44.557 45.100 -0.053 0.000 0.993 152 G HN 1.043 nan 8.290 nan 0.000 0.642 153 T N 3.600 118.147 114.554 -0.012 0.000 2.821 153 T HA 0.663 5.013 4.350 -0.000 0.000 0.307 153 T C -2.483 172.266 174.700 0.080 0.000 1.034 153 T CA -0.904 61.206 62.100 0.018 0.000 0.953 153 T CB 2.089 70.971 68.868 0.023 0.000 0.968 153 T HN 0.543 nan 8.240 nan 0.000 0.462 154 P HA 0.565 nan 4.420 nan 0.000 0.292 154 P C -0.777 176.722 177.300 0.333 0.000 1.283 154 P CA -0.888 62.386 63.100 0.291 0.000 0.835 154 P CB 1.371 33.144 31.700 0.122 0.000 1.017 155 R N 0.992 121.736 120.500 0.408 0.000 2.774 155 R HA 0.848 5.187 4.340 -0.000 0.000 0.272 155 R C -0.375 176.087 176.300 0.270 0.000 1.000 155 R CA -0.697 55.577 56.100 0.291 0.000 0.906 155 R CB 2.268 32.699 30.300 0.218 0.000 1.227 155 R HN 0.851 nan 8.270 nan 0.000 0.468 156 G N 0.395 109.336 108.800 0.235 0.000 2.380 156 G HA2 0.277 4.237 3.960 -0.000 0.000 0.305 156 G HA3 0.277 4.237 3.960 -0.000 0.000 0.305 156 G C -1.459 173.584 174.900 0.239 0.000 1.672 156 G CA -0.502 44.722 45.100 0.207 0.000 0.904 156 G HN 0.346 nan 8.290 nan 0.000 0.686 157 T N 0.349 114.950 114.554 0.078 0.000 2.863 157 T HA 0.936 5.286 4.350 -0.000 0.000 0.285 157 T C 0.550 175.023 174.700 -0.378 0.000 1.009 157 T CA 0.387 62.402 62.100 -0.143 0.000 0.989 157 T CB 1.794 70.610 68.868 -0.086 0.000 1.004 157 T HN 1.813 nan 8.240 nan 0.000 0.455 158 G N 1.271 109.498 108.800 -0.955 0.000 2.435 158 G HA2 0.646 4.605 3.960 -0.000 0.000 0.296 158 G HA3 0.646 4.605 3.960 -0.000 0.000 0.296 158 G C -1.049 173.411 174.900 -0.733 0.000 1.240 158 G CA -0.108 44.571 45.100 -0.701 0.000 0.872 158 G HN 0.969 nan 8.290 nan 0.000 0.480 159 T N -2.323 112.128 114.554 -0.172 0.000 2.883 159 T HA 0.776 5.126 4.350 -0.000 0.000 0.301 159 T C -1.137 173.753 174.700 0.315 0.000 1.158 159 T CA -0.506 61.622 62.100 0.047 0.000 1.007 159 T CB 1.993 70.843 68.868 -0.030 0.000 1.186 159 T HN 1.943 nan 8.240 nan 0.000 0.499 160 Y N -1.806 118.629 120.300 0.226 0.000 2.588 160 Y HA 0.858 5.408 4.550 -0.000 0.000 0.343 160 Y C -3.465 172.500 175.900 0.108 0.000 1.065 160 Y CA -3.061 55.133 58.100 0.157 0.000 1.038 160 Y CB 0.616 39.168 38.460 0.153 0.000 1.297 160 Y HN 0.503 nan 8.280 nan 0.000 0.467 161 P HA 0.432 nan 4.420 nan 0.000 0.284 161 P C -0.782 176.613 177.300 0.158 0.000 1.258 161 P CA -0.317 62.849 63.100 0.109 0.000 0.824 161 P CB 1.433 33.192 31.700 0.098 0.000 1.038 162 I N 2.958 123.565 120.570 0.062 0.000 2.276 162 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 162 I C -0.158 175.988 176.117 0.049 0.000 1.109 162 I CA 0.398 61.740 61.300 0.069 0.000 1.229 162 I CB -0.422 37.582 38.000 0.006 0.000 1.452 162 I HN 0.407 nan 8.210 nan 0.000 0.497 163 D N 0.000 120.438 120.400 0.064 0.000 6.856 163 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 163 D CA 0.000 54.025 54.000 0.042 0.000 0.868 163 D CB 0.000 40.814 40.800 0.023 0.000 0.688 163 D HN 0.000 nan 8.370 nan 0.000 0.683