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 2x6u_1_A DATA FIRST_RESID 52 DATA SEQUENCE EGIKVFLHER ELWLKFHEVG TEMIITKAGR RMFPSYKVKV TGLNPKTKYI DATA SEQUENCE LLMDIVPADD HRYKFADNKW SVTGKAEPAX XXRLYVHPDS PATGAHWMRQ DATA SEQUENCE LVSFQKLKLT NNHLDPFGHI ILNSMHKYQP RLHIVKADEN NGFGSKNTAF DATA SEQUENCE CTHVFPETAF IAVTSYQNHK ITQLKIENN 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.615 176.600 0.024 0.000 1.382 52 E CA 0.000 56.408 56.400 0.013 0.000 0.976 52 E CB 0.000 29.707 29.700 0.012 0.000 0.812 53 G N 2.677 111.488 108.800 0.018 0.000 2.184 53 G HA2 -0.293 3.751 3.960 0.140 0.000 0.264 53 G HA3 -0.293 3.751 3.960 0.140 0.000 0.264 53 G C 0.297 175.213 174.900 0.028 0.000 0.975 53 G CA 0.436 45.552 45.100 0.026 0.000 0.642 53 G HN 0.461 nan 8.290 nan 0.000 0.536 54 I N 1.216 121.799 120.570 0.022 0.000 2.416 54 I HA 0.306 4.560 4.170 0.140 0.000 0.288 54 I C 0.591 176.704 176.117 -0.007 0.000 1.051 54 I CA 0.197 61.497 61.300 0.000 0.000 1.375 54 I CB 0.897 38.891 38.000 -0.011 0.000 1.407 54 I HN 0.010 nan 8.210 nan 0.000 0.516 55 K N 5.263 125.628 120.400 -0.058 0.000 2.328 55 K HA 0.778 5.182 4.320 0.140 0.000 0.246 55 K C -1.338 175.043 176.600 -0.365 0.000 0.955 55 K CA -0.820 55.353 56.287 -0.190 0.000 0.817 55 K CB 2.954 35.370 32.500 -0.141 0.000 1.208 55 K HN 0.247 nan 8.250 nan 0.000 0.432 56 V N 2.750 122.291 119.914 -0.622 0.000 2.638 56 V HA 0.496 4.700 4.120 0.140 0.000 0.306 56 V C -1.383 174.424 176.094 -0.479 0.000 1.052 56 V CA -0.892 61.127 62.300 -0.469 0.000 0.885 56 V CB 1.209 32.701 31.823 -0.553 0.000 0.999 56 V HN 0.575 nan 8.190 nan 0.000 0.424 57 F N 3.962 123.963 119.950 0.085 0.000 2.529 57 F HA 0.609 5.220 4.527 0.139 0.000 0.320 57 F C -0.268 175.424 175.800 -0.180 0.000 1.118 57 F CA -0.803 57.216 58.000 0.032 0.000 0.915 57 F CB 1.827 40.832 39.000 0.009 0.000 1.161 57 F HN 0.323 nan 8.300 nan 0.000 0.445 58 L N 4.008 125.016 121.223 -0.359 0.000 2.360 58 L HA 0.290 4.714 4.340 0.140 0.000 0.276 58 L C -0.108 176.631 176.870 -0.219 0.000 1.121 58 L CA -0.003 54.430 54.840 -0.678 0.000 0.845 58 L CB -0.137 41.153 42.059 -1.282 0.000 1.143 58 L HN 0.571 nan 8.230 nan 0.000 0.452 59 H N 4.413 123.348 119.070 -0.225 0.000 2.732 59 H HA 0.157 4.797 4.556 0.140 0.000 0.351 59 H C 0.115 175.436 175.328 -0.012 0.000 1.090 59 H CA 0.821 56.820 56.048 -0.082 0.000 1.431 59 H CB 0.408 30.142 29.762 -0.047 0.000 1.447 59 H HN 0.799 nan 8.280 nan 0.000 0.582 60 E N 1.934 121.844 120.200 -0.484 0.000 2.476 60 E HA -0.364 4.070 4.350 0.140 0.000 0.251 60 E C 1.413 178.001 176.600 -0.021 0.000 1.130 60 E CA 0.661 56.873 56.400 -0.313 0.000 0.736 60 E CB -0.600 28.887 29.700 -0.354 0.000 1.298 60 E HN 0.748 nan 8.360 nan 0.000 0.400 61 R N 1.140 121.631 120.500 -0.015 0.000 2.117 61 R HA -0.226 4.198 4.340 0.140 0.000 0.243 61 R C 1.690 178.043 176.300 0.088 0.000 1.143 61 R CA 2.171 58.295 56.100 0.039 0.000 0.968 61 R CB 0.056 30.333 30.300 -0.038 0.000 0.863 61 R HN 0.356 nan 8.270 nan 0.000 0.444 62 E N 0.185 120.403 120.200 0.029 0.000 2.077 62 E HA -0.214 4.220 4.350 0.140 0.000 0.193 62 E C 1.924 178.553 176.600 0.048 0.000 0.989 62 E CA 1.243 57.662 56.400 0.032 0.000 0.800 62 E CB -0.133 29.564 29.700 -0.004 0.000 0.746 62 E HN 0.226 nan 8.360 nan 0.000 0.452 63 L N -0.188 121.044 121.223 0.015 0.000 2.027 63 L HA -0.107 4.317 4.340 0.140 0.000 0.206 63 L C 1.768 178.718 176.870 0.134 0.000 1.074 63 L CA 1.707 56.553 54.840 0.010 0.000 0.745 63 L CB -0.605 41.387 42.059 -0.111 0.000 0.898 63 L HN 0.204 nan 8.230 nan 0.000 0.433 64 W N -0.234 121.095 121.300 0.049 0.000 2.318 64 W HA -0.262 4.482 4.660 0.139 0.000 0.313 64 W C 2.492 179.109 176.519 0.162 0.000 1.221 64 W CA 1.562 58.952 57.345 0.075 0.000 1.266 64 W CB -0.436 28.984 29.460 -0.066 0.000 1.150 64 W HN 0.109 nan 8.180 nan 0.000 0.496 65 L N 0.057 121.478 121.223 0.330 0.000 2.083 65 L HA -0.248 4.176 4.340 0.140 0.000 0.209 65 L C 2.385 179.385 176.870 0.216 0.000 1.083 65 L CA 1.372 56.367 54.840 0.260 0.000 0.752 65 L CB -0.802 41.352 42.059 0.159 0.000 0.899 65 L HN -0.005 nan 8.230 nan 0.000 0.433 66 K N -0.257 120.218 120.400 0.125 0.000 2.009 66 K HA -0.195 4.209 4.320 0.140 0.000 0.210 66 K C 2.049 178.625 176.600 -0.041 0.000 1.049 66 K CA 1.724 57.997 56.287 -0.024 0.000 0.929 66 K CB -0.332 32.066 32.500 -0.170 0.000 0.714 66 K HN 0.085 nan 8.250 nan 0.000 0.440 67 F N 0.007 119.988 119.950 0.051 0.000 2.134 67 F HA -0.198 4.410 4.527 0.134 0.000 0.299 67 F C 2.568 178.455 175.800 0.145 0.000 1.097 67 F CA 1.673 59.711 58.000 0.063 0.000 1.264 67 F CB -0.598 38.416 39.000 0.024 0.000 1.001 67 F HN 0.216 nan 8.300 nan 0.000 0.479 68 H N 0.325 119.576 119.070 0.302 0.000 2.353 68 H HA -0.131 4.510 4.556 0.142 0.000 0.300 68 H C 1.960 177.375 175.328 0.145 0.000 1.090 68 H CA 2.118 58.301 56.048 0.225 0.000 1.327 68 H CB -0.198 29.695 29.762 0.217 0.000 1.383 68 H HN 0.315 nan 8.280 nan 0.000 0.508 69 E N -0.674 119.578 120.200 0.087 0.000 2.118 69 E HA -0.136 4.298 4.350 0.140 0.000 0.195 69 E C 2.267 178.859 176.600 -0.015 0.000 0.992 69 E CA 1.439 57.840 56.400 0.001 0.000 0.804 69 E CB 0.073 29.792 29.700 0.032 0.000 0.741 69 E HN 0.311 nan 8.360 nan 0.000 0.458 70 V N -0.457 119.464 119.914 0.012 0.000 2.649 70 V HA 0.070 4.274 4.120 0.140 0.000 0.248 70 V C 0.999 177.152 176.094 0.098 0.000 1.054 70 V CA 0.989 63.306 62.300 0.028 0.000 1.073 70 V CB 0.022 31.831 31.823 -0.023 0.000 0.699 70 V HN 0.446 nan 8.190 nan 0.000 0.463 71 G N 0.944 109.801 108.800 0.095 0.000 2.607 71 G HA2 -0.121 3.923 3.960 0.140 0.000 0.613 71 G HA3 -0.121 3.923 3.960 0.140 0.000 0.613 71 G C -0.282 174.724 174.900 0.176 0.000 1.099 71 G CA -0.368 44.802 45.100 0.117 0.000 1.280 71 G HN 0.189 nan 8.290 nan 0.000 0.573 72 T N 2.018 116.703 114.554 0.218 0.000 2.928 72 T HA 0.384 4.818 4.350 0.140 0.000 0.305 72 T C 0.440 175.294 174.700 0.257 0.000 1.035 72 T CA 0.567 62.848 62.100 0.302 0.000 1.145 72 T CB 1.069 70.174 68.868 0.394 0.000 0.963 72 T HN 0.558 nan 8.240 nan 0.000 0.545 73 E N 2.293 122.655 120.200 0.270 0.000 2.222 73 E HA 0.447 4.881 4.350 0.140 0.000 0.267 73 E C -0.673 176.081 176.600 0.257 0.000 0.884 73 E CA -0.882 55.703 56.400 0.309 0.000 0.764 73 E CB 1.459 31.409 29.700 0.416 0.000 1.169 73 E HN 0.319 nan 8.360 nan 0.000 0.413 74 M N 2.895 122.597 119.600 0.169 0.000 2.253 74 M HA 0.401 4.965 4.480 0.140 0.000 0.314 74 M C -0.596 175.714 176.300 0.017 0.000 1.019 74 M CA -0.904 54.373 55.300 -0.039 0.000 0.932 74 M CB 1.422 33.690 32.600 -0.554 0.000 1.606 74 M HN 0.451 nan 8.290 nan 0.000 0.430 75 I N 5.150 125.688 120.570 -0.053 0.000 2.588 75 I HA 0.248 4.502 4.170 0.140 0.000 0.283 75 I C 0.333 176.410 176.117 -0.066 0.000 1.119 75 I CA -0.079 61.141 61.300 -0.133 0.000 1.419 75 I CB 0.200 38.052 38.000 -0.247 0.000 1.394 75 I HN 0.658 nan 8.210 nan 0.000 0.562 76 I N 3.420 123.975 120.570 -0.026 0.000 2.569 76 I HA 0.759 5.013 4.170 0.140 0.000 0.296 76 I C -0.154 175.964 176.117 0.001 0.000 1.028 76 I CA -0.394 60.903 61.300 -0.004 0.000 1.082 76 I CB 2.341 40.366 38.000 0.041 0.000 1.264 76 I HN 0.610 nan 8.210 nan 0.000 0.429 77 T N 0.666 115.223 114.554 0.005 0.000 2.865 77 T HA 0.360 4.794 4.350 0.140 0.000 0.294 77 T C 0.519 175.255 174.700 0.060 0.000 1.119 77 T CA -0.794 61.318 62.100 0.021 0.000 1.007 77 T CB 2.230 71.097 68.868 -0.001 0.000 1.225 77 T HN 0.883 nan 8.240 nan 0.000 0.515 78 K N 0.350 120.796 120.400 0.076 0.000 2.032 78 K HA -0.048 4.356 4.320 0.140 0.000 0.209 78 K C 2.283 178.987 176.600 0.173 0.000 1.048 78 K CA 1.615 57.971 56.287 0.116 0.000 0.927 78 K CB -0.805 31.756 32.500 0.102 0.000 0.712 78 K HN 0.700 nan 8.250 nan 0.000 0.441 79 A N 0.429 123.332 122.820 0.137 0.000 2.066 79 A HA 0.185 4.589 4.320 0.140 0.000 0.218 79 A C 0.737 178.400 177.584 0.132 0.000 1.157 79 A CA 1.086 53.214 52.037 0.152 0.000 0.670 79 A CB -0.447 18.584 19.000 0.051 0.000 0.804 79 A HN 0.575 nan 8.150 nan 0.000 0.453 80 G N -1.718 107.111 108.800 0.049 0.000 2.906 80 G HA2 0.248 4.292 3.960 0.140 0.000 0.686 80 G HA3 0.248 4.292 3.960 0.140 0.000 0.686 80 G C -0.857 173.937 174.900 -0.176 0.000 1.170 80 G CA -0.266 44.761 45.100 -0.122 0.000 0.775 80 G HN 0.814 nan 8.290 nan 0.000 0.630 81 R N 1.266 121.661 120.500 -0.175 0.000 2.575 81 R HA 0.666 5.090 4.340 0.140 0.000 0.293 81 R C 0.656 176.866 176.300 -0.151 0.000 0.983 81 R CA -0.920 55.098 56.100 -0.137 0.000 0.887 81 R CB 0.981 31.224 30.300 -0.095 0.000 1.184 81 R HN 0.725 nan 8.270 nan 0.000 0.445 82 R N 3.516 123.940 120.500 -0.126 0.000 2.738 82 R HA 0.231 4.655 4.340 0.140 0.000 0.268 82 R C 0.148 176.399 176.300 -0.082 0.000 1.062 82 R CA 0.013 56.050 56.100 -0.104 0.000 1.158 82 R CB 0.504 30.767 30.300 -0.062 0.000 1.046 82 R HN 0.489 nan 8.270 nan 0.000 0.493 83 M N 1.922 121.471 119.600 -0.085 0.000 2.250 83 M HA 0.221 4.785 4.480 0.140 0.000 0.344 83 M C -0.609 175.662 176.300 -0.049 0.000 1.150 83 M CA 0.269 55.504 55.300 -0.109 0.000 1.147 83 M CB 0.600 33.136 32.600 -0.107 0.000 1.498 83 M HN 0.418 nan 8.290 nan 0.000 0.461 84 F N 3.786 123.550 119.950 -0.309 0.000 2.562 84 F HA 0.515 5.125 4.527 0.138 0.000 0.319 84 F C -2.492 172.806 175.800 -0.836 0.000 1.154 84 F CA -2.014 55.727 58.000 -0.432 0.000 0.931 84 F CB 1.644 40.466 39.000 -0.298 0.000 1.198 84 F HN 0.297 nan 8.300 nan 0.000 0.444 85 P HA 0.135 nan 4.420 nan 0.000 0.271 85 P C -0.850 175.992 177.300 -0.764 0.000 1.233 85 P CA -0.074 61.983 63.100 -1.738 0.000 0.789 85 P CB 0.608 31.084 31.700 -2.040 0.000 0.951 86 S N 0.270 115.725 115.700 -0.408 0.000 2.576 86 S HA 0.096 4.650 4.470 0.140 0.000 0.276 86 S C -0.430 174.335 174.600 0.276 0.000 1.339 86 S CA -0.009 58.195 58.200 0.006 0.000 1.039 86 S CB -0.225 63.004 63.200 0.048 0.000 0.902 86 S HN 0.308 nan 8.310 nan 0.000 0.516 87 Y N 3.209 123.670 120.300 0.268 0.000 2.477 87 Y HA 0.340 4.974 4.550 0.139 0.000 0.349 87 Y C 0.044 176.114 175.900 0.283 0.000 0.977 87 Y CA 0.037 58.315 58.100 0.296 0.000 1.214 87 Y CB -0.022 38.524 38.460 0.143 0.000 1.124 87 Y HN 0.484 nan 8.280 nan 0.000 0.521 88 K N 5.298 125.757 120.400 0.098 0.000 2.426 88 K HA 0.709 5.113 4.320 0.140 0.000 0.251 88 K C -1.454 175.127 176.600 -0.032 0.000 0.941 88 K CA -1.157 55.220 56.287 0.150 0.000 0.808 88 K CB 2.602 35.189 32.500 0.146 0.000 1.265 88 K HN 0.400 nan 8.250 nan 0.000 0.432 89 V N -1.654 118.293 119.914 0.055 0.000 3.040 89 V HA 0.587 4.791 4.120 0.140 0.000 0.312 89 V C -1.080 175.045 176.094 0.052 0.000 1.115 89 V CA -1.039 61.263 62.300 0.002 0.000 0.998 89 V CB 1.931 33.772 31.823 0.030 0.000 1.042 89 V HN 0.762 nan 8.190 nan 0.000 0.433 90 K N 2.181 122.634 120.400 0.089 0.000 2.206 90 K HA 0.770 5.174 4.320 0.140 0.000 0.264 90 K C -0.937 175.768 176.600 0.175 0.000 0.967 90 K CA -0.593 55.764 56.287 0.117 0.000 0.844 90 K CB 1.929 34.500 32.500 0.118 0.000 1.099 90 K HN 1.187 nan 8.250 nan 0.000 0.441 91 V N 0.613 120.591 119.914 0.105 0.000 2.604 91 V HA 0.708 4.912 4.120 0.140 0.000 0.305 91 V C -0.550 175.593 176.094 0.081 0.000 1.043 91 V CA -0.437 61.896 62.300 0.055 0.000 0.888 91 V CB 1.192 32.987 31.823 -0.046 0.000 0.995 91 V HN 0.928 nan 8.190 nan 0.000 0.429 92 T N -0.122 114.489 114.554 0.096 0.000 2.896 92 T HA 0.800 5.234 4.350 0.140 0.000 0.297 92 T C 0.708 175.437 174.700 0.048 0.000 1.108 92 T CA 0.021 62.178 62.100 0.095 0.000 1.004 92 T CB 1.398 70.368 68.868 0.169 0.000 1.159 92 T HN 2.532 nan 8.240 nan 0.000 0.499 93 G N 0.316 109.142 108.800 0.044 0.000 2.157 93 G HA2 -0.137 3.907 3.960 0.140 0.000 0.239 93 G HA3 -0.137 3.907 3.960 0.140 0.000 0.239 93 G C -0.294 174.616 174.900 0.016 0.000 0.982 93 G CA -0.119 45.003 45.100 0.035 0.000 0.650 93 G HN 0.821 nan 8.290 nan 0.000 0.527 94 L N 1.107 122.322 121.223 -0.013 0.000 2.395 94 L HA 0.449 4.873 4.340 0.140 0.000 0.269 94 L C 0.776 177.727 176.870 0.135 0.000 1.133 94 L CA -0.973 53.844 54.840 -0.039 0.000 0.812 94 L CB 0.859 42.811 42.059 -0.178 0.000 1.125 94 L HN 0.259 nan 8.230 nan 0.000 0.452 95 N N 3.608 122.483 118.700 0.292 0.000 2.431 95 N HA 0.080 4.904 4.740 0.140 0.000 0.265 95 N C -1.936 173.738 175.510 0.273 0.000 1.184 95 N CA -1.346 51.858 53.050 0.257 0.000 0.943 95 N CB 1.267 39.901 38.487 0.245 0.000 1.080 95 N HN 0.284 nan 8.380 nan 0.000 0.477 96 P HA -0.137 nan 4.420 nan 0.000 0.220 96 P C 0.700 178.094 177.300 0.155 0.000 1.144 96 P CA 1.352 64.546 63.100 0.157 0.000 0.800 96 P CB 0.431 32.191 31.700 0.100 0.000 0.772 97 K N -1.387 119.094 120.400 0.134 0.000 2.276 97 K HA 0.083 4.487 4.320 0.140 0.000 0.198 97 K C 1.181 177.827 176.600 0.077 0.000 1.052 97 K CA 0.692 57.032 56.287 0.090 0.000 0.984 97 K CB -0.951 31.582 32.500 0.055 0.000 0.836 97 K HN 0.255 nan 8.250 nan 0.000 0.490 98 T N 0.447 115.048 114.554 0.078 0.000 2.899 98 T HA 0.236 4.670 4.350 0.140 0.000 0.295 98 T C 0.120 174.763 174.700 -0.095 0.000 1.033 98 T CA -0.474 61.584 62.100 -0.069 0.000 1.084 98 T CB 1.153 69.904 68.868 -0.196 0.000 0.979 98 T HN -0.120 nan 8.240 nan 0.000 0.532 99 K N 1.688 121.995 120.400 -0.155 0.000 2.144 99 K HA 0.455 4.859 4.320 0.140 0.000 0.270 99 K C -1.195 175.398 176.600 -0.011 0.000 1.005 99 K CA -0.494 55.838 56.287 0.074 0.000 0.932 99 K CB 0.809 33.445 32.500 0.228 0.000 1.021 99 K HN 0.631 nan 8.250 nan 0.000 0.462 100 Y N 0.988 121.633 120.300 0.576 0.000 2.524 100 Y HA 0.418 5.052 4.550 0.140 0.000 0.347 100 Y C -0.195 175.956 175.900 0.418 0.000 1.005 100 Y CA -0.926 57.463 58.100 0.482 0.000 1.025 100 Y CB 1.431 40.040 38.460 0.248 0.000 1.275 100 Y HN 0.304 nan 8.280 nan 0.000 0.460 101 I N 3.910 124.663 120.570 0.304 0.000 2.354 101 I HA 0.309 4.562 4.170 0.140 0.000 0.292 101 I C -1.164 174.937 176.117 -0.027 0.000 0.989 101 I CA -0.647 60.698 61.300 0.075 0.000 1.188 101 I CB 1.070 38.976 38.000 -0.156 0.000 1.342 101 I HN 0.289 nan 8.210 nan 0.000 0.457 102 L N 7.905 129.026 121.223 -0.171 0.000 2.307 102 L HA 0.596 5.020 4.340 0.140 0.000 0.284 102 L C -0.433 176.542 176.870 0.176 0.000 1.023 102 L CA -0.448 54.295 54.840 -0.161 0.000 0.810 102 L CB 1.546 43.249 42.059 -0.594 0.000 1.231 102 L HN 0.346 nan 8.230 nan 0.000 0.423 103 L N 0.882 122.247 121.223 0.237 0.000 2.491 103 L HA 0.713 5.137 4.340 0.140 0.000 0.254 103 L C -1.183 175.785 176.870 0.162 0.000 1.048 103 L CA -0.760 54.260 54.840 0.301 0.000 0.855 103 L CB 1.985 44.136 42.059 0.153 0.000 1.466 103 L HN 0.574 nan 8.230 nan 0.000 0.409 104 M N 1.416 121.093 119.600 0.129 0.000 2.591 104 M HA 0.528 5.092 4.480 0.140 0.000 0.306 104 M C -1.490 174.839 176.300 0.049 0.000 1.190 104 M CA -0.375 54.863 55.300 -0.104 0.000 0.889 104 M CB 2.706 35.033 32.600 -0.454 0.000 1.728 104 M HN 0.846 nan 8.290 nan 0.000 0.458 105 D N 1.493 121.904 120.400 0.019 0.000 2.531 105 D HA 0.666 5.390 4.640 0.140 0.000 0.244 105 D C -1.179 175.103 176.300 -0.031 0.000 1.090 105 D CA -0.512 53.510 54.000 0.036 0.000 0.989 105 D CB 1.438 42.301 40.800 0.104 0.000 1.433 105 D HN 0.523 nan 8.370 nan 0.000 0.492 106 I N 0.813 121.373 120.570 -0.017 0.000 2.476 106 I HA 0.330 4.584 4.170 0.140 0.000 0.281 106 I C -0.190 175.942 176.117 0.025 0.000 1.040 106 I CA -1.162 60.124 61.300 -0.022 0.000 1.094 106 I CB 1.668 39.642 38.000 -0.042 0.000 1.219 106 I HN 0.397 nan 8.210 nan 0.000 0.450 107 V N 3.778 123.734 119.914 0.070 0.000 2.850 107 V HA 0.693 4.897 4.120 0.140 0.000 0.315 107 V C -2.655 173.544 176.094 0.174 0.000 1.064 107 V CA -2.788 59.580 62.300 0.113 0.000 0.979 107 V CB 1.261 33.120 31.823 0.060 0.000 1.039 107 V HN 0.377 nan 8.190 nan 0.000 0.452 108 P HA 0.193 nan 4.420 nan 0.000 0.264 108 P C 0.403 177.653 177.300 -0.084 0.000 1.193 108 P CA 0.597 63.668 63.100 -0.048 0.000 0.763 108 P CB 0.941 32.617 31.700 -0.039 0.000 0.810 109 A N 3.129 125.851 122.820 -0.162 0.000 2.072 109 A HA 0.089 4.493 4.320 0.140 0.000 0.216 109 A C 0.486 178.026 177.584 -0.074 0.000 1.156 109 A CA 1.332 53.307 52.037 -0.104 0.000 0.701 109 A CB -0.539 18.386 19.000 -0.125 0.000 0.816 109 A HN 0.668 nan 8.150 nan 0.000 0.458 110 D N -3.610 116.733 120.400 -0.095 0.000 2.779 110 D HA 0.301 5.025 4.640 0.140 0.000 0.331 110 D C -1.048 175.142 176.300 -0.183 0.000 1.331 110 D CA -0.408 53.520 54.000 -0.120 0.000 0.866 110 D CB -0.115 40.653 40.800 -0.052 0.000 1.409 110 D HN -0.185 nan 8.370 nan 0.000 0.486 111 D N -1.734 118.452 120.400 -0.358 0.000 2.738 111 D HA 0.249 4.973 4.640 0.140 0.000 0.246 111 D C -1.024 175.059 176.300 -0.361 0.000 1.270 111 D CA -0.028 53.797 54.000 -0.292 0.000 0.833 111 D CB -0.264 40.395 40.800 -0.236 0.000 1.040 111 D HN 0.372 nan 8.370 nan 0.000 0.487 112 H N -0.977 118.025 119.070 -0.113 0.000 2.710 112 H HA 0.608 5.248 4.556 0.141 0.000 0.361 112 H C 0.118 175.217 175.328 -0.382 0.000 1.175 112 H CA -1.217 54.663 56.048 -0.279 0.000 1.206 112 H CB 1.381 30.840 29.762 -0.505 0.000 1.750 112 H HN -0.054 nan 8.280 nan 0.000 0.553 113 R N 0.559 120.862 120.500 -0.329 0.000 2.803 113 R HA 0.533 4.957 4.340 0.140 0.000 0.276 113 R C -1.739 174.339 176.300 -0.371 0.000 0.978 113 R CA -0.797 55.033 56.100 -0.450 0.000 0.939 113 R CB 1.272 31.270 30.300 -0.503 0.000 1.179 113 R HN 0.486 nan 8.270 nan 0.000 0.472 114 Y N -0.025 120.253 120.300 -0.036 0.000 2.598 114 Y HA 0.517 5.148 4.550 0.135 0.000 0.340 114 Y C -0.308 175.772 175.900 0.300 0.000 1.038 114 Y CA -0.902 57.298 58.100 0.167 0.000 1.100 114 Y CB 2.609 41.209 38.460 0.233 0.000 1.281 114 Y HN 0.583 nan 8.280 nan 0.000 0.488 115 K N 1.384 122.095 120.400 0.518 0.000 2.468 115 K HA 0.450 4.854 4.320 0.140 0.000 0.252 115 K C -2.118 174.598 176.600 0.193 0.000 0.932 115 K CA -0.661 55.832 56.287 0.344 0.000 0.794 115 K CB 1.421 34.014 32.500 0.155 0.000 1.241 115 K HN 0.562 nan 8.250 nan 0.000 0.428 116 F N 3.096 122.840 119.950 -0.344 0.000 2.405 116 F HA 0.636 5.155 4.527 -0.013 0.000 0.355 116 F C -0.848 174.753 175.800 -0.332 0.000 1.121 116 F CA -0.031 57.526 58.000 -0.738 0.000 1.112 116 F CB 1.196 39.388 39.000 -1.347 0.000 1.126 116 F HN 0.594 nan 8.300 nan 0.000 0.481 117 A N 4.151 126.540 122.820 -0.719 0.000 2.547 117 A HA 0.511 4.915 4.320 0.140 0.000 0.297 117 A C -0.700 176.570 177.584 -0.524 0.000 1.056 117 A CA -0.748 51.015 52.037 -0.456 0.000 0.688 117 A CB 0.790 19.663 19.000 -0.212 0.000 1.282 117 A HN 0.701 nan 8.150 nan 0.000 0.400 118 D N 1.762 121.947 120.400 -0.358 0.000 2.708 118 D HA -0.160 4.564 4.640 0.140 0.000 0.236 118 D C 0.118 176.210 176.300 -0.346 0.000 1.146 118 D CA 1.821 55.663 54.000 -0.264 0.000 0.662 118 D CB -0.981 39.712 40.800 -0.177 0.000 1.059 118 D HN 0.764 nan 8.370 nan 0.000 0.428 119 N N -0.830 117.546 118.700 -0.540 0.000 2.740 119 N HA -0.243 4.581 4.740 0.140 0.000 0.248 119 N C -0.070 175.153 175.510 -0.478 0.000 1.062 119 N CA 1.724 54.517 53.050 -0.428 0.000 0.704 119 N CB -0.509 37.957 38.487 -0.036 0.000 0.968 119 N HN 0.705 nan 8.380 nan 0.000 0.547 120 K N -0.454 119.383 120.400 -0.938 0.000 2.557 120 K HA 0.260 4.664 4.320 0.140 0.000 0.257 120 K C -1.347 175.005 176.600 -0.414 0.000 0.933 120 K CA -0.590 55.459 56.287 -0.398 0.000 0.820 120 K CB 1.079 33.463 32.500 -0.192 0.000 1.330 120 K HN 0.030 nan 8.250 nan 0.000 0.432 121 W N 2.192 123.543 121.300 0.085 0.000 2.316 121 W HA 0.354 5.146 4.660 0.221 0.000 0.311 121 W C -0.111 176.504 176.519 0.160 0.000 1.217 121 W CA -0.102 57.359 57.345 0.194 0.000 1.199 121 W CB 1.744 31.311 29.460 0.178 0.000 1.202 121 W HN 0.320 nan 8.180 nan 0.000 0.528 122 S N 1.465 117.430 115.700 0.442 0.000 2.548 122 S HA 0.464 5.018 4.470 0.140 0.000 0.286 122 S C -0.764 173.971 174.600 0.224 0.000 1.098 122 S CA -0.885 57.472 58.200 0.262 0.000 0.930 122 S CB 1.623 64.873 63.200 0.084 0.000 1.070 122 S HN 0.133 nan 8.310 nan 0.000 0.480 123 V N 3.018 122.905 119.914 -0.045 0.000 2.521 123 V HA 0.204 4.408 4.120 0.140 0.000 0.286 123 V C 1.387 177.361 176.094 -0.199 0.000 1.034 123 V CA 0.467 62.541 62.300 -0.377 0.000 1.045 123 V CB 0.750 32.203 31.823 -0.617 0.000 0.974 123 V HN 1.157 nan 8.190 nan 0.000 0.480 124 T N 0.599 115.051 114.554 -0.170 0.000 3.040 124 T HA 0.571 5.005 4.350 0.140 0.000 0.266 124 T C 0.540 175.194 174.700 -0.076 0.000 1.005 124 T CA 0.345 62.397 62.100 -0.080 0.000 0.906 124 T CB 0.558 69.416 68.868 -0.017 0.000 1.082 124 T HN 1.150 nan 8.240 nan 0.000 0.531 125 G N 0.672 109.406 108.800 -0.110 0.000 2.323 125 G HA2 0.370 4.414 3.960 0.140 0.000 0.291 125 G HA3 0.370 4.414 3.960 0.140 0.000 0.291 125 G C -1.968 172.914 174.900 -0.030 0.000 1.278 125 G CA -1.001 44.067 45.100 -0.054 0.000 0.860 125 G HN 0.326 nan 8.290 nan 0.000 0.504 126 K N 0.321 120.725 120.400 0.007 0.000 2.185 126 K HA 0.638 5.042 4.320 0.140 0.000 0.271 126 K C 0.646 177.260 176.600 0.024 0.000 1.013 126 K CA 0.158 56.459 56.287 0.023 0.000 0.943 126 K CB 1.129 33.644 32.500 0.025 0.000 0.998 126 K HN 0.941 nan 8.250 nan 0.000 0.468 127 A N 3.344 126.184 122.820 0.033 0.000 2.483 127 A HA 0.056 4.460 4.320 0.140 0.000 0.238 127 A C -0.309 177.412 177.584 0.229 0.000 1.070 127 A CA 0.065 52.207 52.037 0.174 0.000 0.770 127 A CB 0.048 19.150 19.000 0.170 0.000 1.008 127 A HN 0.847 nan 8.150 nan 0.000 0.497 128 E N 1.404 121.856 120.200 0.419 0.000 2.392 128 E HA 0.290 4.724 4.350 0.140 0.000 0.259 128 E C -2.164 174.491 176.600 0.092 0.000 1.108 128 E CA -1.337 55.179 56.400 0.193 0.000 0.916 128 E CB -0.030 29.776 29.700 0.178 0.000 0.989 128 E HN 0.475 nan 8.360 nan 0.000 0.432 129 P HA -0.045 nan 4.420 nan 0.000 0.264 129 P C -0.930 176.406 177.300 0.060 0.000 1.183 129 P CA 0.249 63.380 63.100 0.052 0.000 0.763 129 P CB 0.532 32.259 31.700 0.045 0.000 0.807 135 L N 1.151 122.397 121.223 0.038 0.000 2.341 135 L HA 0.541 4.965 4.340 0.140 0.000 0.267 135 L C -1.128 175.826 176.870 0.140 0.000 1.009 135 L CA -1.004 53.876 54.840 0.067 0.000 0.819 135 L CB 1.726 43.793 42.059 0.014 0.000 1.323 135 L HN 0.561 nan 8.230 nan 0.000 0.425 136 Y N 2.075 122.411 120.300 0.060 0.000 2.356 136 Y HA 0.523 5.158 4.550 0.142 0.000 0.334 136 Y C -0.667 175.337 175.900 0.173 0.000 0.958 136 Y CA -0.739 57.430 58.100 0.114 0.000 1.196 136 Y CB 1.258 39.803 38.460 0.143 0.000 1.137 136 Y HN 0.211 nan 8.280 nan 0.000 0.485 137 V N 6.577 126.327 119.914 -0.275 0.000 2.461 137 V HA 0.063 4.267 4.120 0.140 0.000 0.275 137 V C 0.434 176.327 176.094 -0.335 0.000 1.047 137 V CA -0.672 61.531 62.300 -0.162 0.000 0.955 137 V CB 0.492 32.244 31.823 -0.119 0.000 0.988 137 V HN 0.714 nan 8.190 nan 0.000 0.471 138 H N 7.751 126.783 119.070 -0.062 0.000 2.964 138 H HA 0.057 4.697 4.556 0.140 0.000 0.328 138 H C -1.706 173.607 175.328 -0.026 0.000 1.030 138 H CA -1.218 54.791 56.048 -0.064 0.000 1.445 138 H CB 1.720 31.500 29.762 0.030 0.000 1.449 138 H HN 0.399 nan 8.280 nan 0.000 0.581 139 P HA -0.135 nan 4.420 nan 0.000 0.218 139 P C 0.668 178.012 177.300 0.074 0.000 1.146 139 P CA 1.195 64.238 63.100 -0.096 0.000 0.813 139 P CB 0.349 31.953 31.700 -0.160 0.000 0.778 140 D N -1.535 119.060 120.400 0.324 0.000 2.363 140 D HA 0.004 4.728 4.640 0.140 0.000 0.220 140 D C 0.347 176.685 176.300 0.064 0.000 0.994 140 D CA 0.624 54.691 54.000 0.111 0.000 0.890 140 D CB -0.403 40.387 40.800 -0.017 0.000 0.906 140 D HN 0.117 nan 8.370 nan 0.000 0.530 141 S N 1.925 117.804 115.700 0.297 0.000 2.549 141 S HA 0.298 4.852 4.470 0.140 0.000 0.279 141 S C -2.113 172.518 174.600 0.052 0.000 1.321 141 S CA -0.986 57.387 58.200 0.288 0.000 1.054 141 S CB 1.057 64.407 63.200 0.250 0.000 0.899 141 S HN 0.057 nan 8.310 nan 0.000 0.497 142 P HA 0.689 nan 4.420 nan 0.000 0.282 142 P C -1.245 176.134 177.300 0.132 0.000 1.259 142 P CA -0.600 62.580 63.100 0.134 0.000 0.826 142 P CB 0.925 32.652 31.700 0.045 0.000 1.064 143 A N 0.209 123.180 122.820 0.253 0.000 2.587 143 A HA 0.693 5.097 4.320 0.140 0.000 0.293 143 A C -0.266 177.404 177.584 0.142 0.000 1.087 143 A CA -0.522 51.443 52.037 -0.120 0.000 0.692 143 A CB 0.621 19.102 19.000 -0.866 0.000 1.291 143 A HN 0.589 nan 8.150 nan 0.000 0.407 144 T N -0.785 113.801 114.554 0.052 0.000 2.900 144 T HA 0.404 4.838 4.350 0.140 0.000 0.307 144 T C 1.469 176.398 174.700 0.381 0.000 1.065 144 T CA 0.330 62.560 62.100 0.216 0.000 1.105 144 T CB 0.927 69.868 68.868 0.121 0.000 0.979 144 T HN 1.596 nan 8.240 nan 0.000 0.544 145 G N 0.915 110.048 108.800 0.556 0.000 2.469 145 G HA2 -0.099 3.945 3.960 0.140 0.000 0.220 145 G HA3 -0.099 3.945 3.960 0.140 0.000 0.220 145 G C 1.780 176.850 174.900 0.284 0.000 1.136 145 G CA 0.796 46.198 45.100 0.503 0.000 0.759 145 G HN 1.137 nan 8.290 nan 0.000 0.562 146 A N 0.511 123.451 122.820 0.200 0.000 1.908 146 A HA -0.173 4.231 4.320 0.140 0.000 0.218 146 A C 2.083 179.712 177.584 0.075 0.000 1.181 146 A CA 2.229 54.335 52.037 0.115 0.000 0.627 146 A CB -0.821 18.233 19.000 0.089 0.000 0.818 146 A HN 0.597 nan 8.150 nan 0.000 0.445 147 H N -2.150 116.887 119.070 -0.054 0.000 2.321 147 H HA -0.184 4.456 4.556 0.140 0.000 0.300 147 H C 1.854 177.084 175.328 -0.162 0.000 1.087 147 H CA 2.197 58.134 56.048 -0.186 0.000 1.319 147 H CB -0.390 29.144 29.762 -0.381 0.000 1.379 147 H HN 0.663 nan 8.280 nan 0.000 0.501 148 W N 0.171 121.480 121.300 0.014 0.000 2.374 148 W HA -0.133 4.611 4.660 0.140 0.000 0.288 148 W C 2.281 178.728 176.519 -0.121 0.000 1.218 148 W CA 0.766 58.063 57.345 -0.081 0.000 1.245 148 W CB -0.054 29.400 29.460 -0.010 0.000 1.126 148 W HN 0.252 nan 8.180 nan 0.000 0.545 149 M N -0.613 119.065 119.600 0.131 0.000 2.541 149 M HA 0.034 4.598 4.480 0.140 0.000 0.252 149 M C 2.032 178.330 176.300 -0.002 0.000 1.125 149 M CA 0.820 56.158 55.300 0.064 0.000 1.091 149 M CB -0.293 32.348 32.600 0.069 0.000 1.420 149 M HN -0.054 nan 8.290 nan 0.000 0.486 150 R N 0.994 121.458 120.500 -0.060 0.000 2.081 150 R HA -0.112 4.312 4.340 0.140 0.000 0.235 150 R C 1.003 177.253 176.300 -0.083 0.000 1.131 150 R CA 1.243 57.295 56.100 -0.081 0.000 0.960 150 R CB 0.351 30.573 30.300 -0.130 0.000 0.856 150 R HN 0.355 nan 8.270 nan 0.000 0.436 151 Q N -0.753 118.983 119.800 -0.107 0.000 2.857 151 Q HA 0.178 4.602 4.340 0.140 0.000 0.319 151 Q C -0.761 175.198 176.000 -0.068 0.000 0.963 151 Q CA -0.783 54.968 55.803 -0.086 0.000 0.770 151 Q CB 0.613 29.294 28.738 -0.095 0.000 1.492 151 Q HN 0.055 nan 8.270 nan 0.000 0.493 152 L N 0.854 122.030 121.223 -0.080 0.000 2.514 152 L HA 0.104 4.528 4.340 0.140 0.000 0.280 152 L C -0.116 176.748 176.870 -0.009 0.000 1.223 152 L CA -0.255 54.541 54.840 -0.074 0.000 0.864 152 L CB 0.419 42.371 42.059 -0.179 0.000 1.118 152 L HN 0.329 nan 8.230 nan 0.000 0.494 153 V N 2.867 122.809 119.914 0.047 0.000 2.334 153 V HA 0.136 4.340 4.120 0.140 0.000 0.267 153 V C 0.361 176.550 176.094 0.158 0.000 1.040 153 V CA -0.153 62.194 62.300 0.080 0.000 0.866 153 V CB 1.040 32.922 31.823 0.099 0.000 1.019 153 V HN 0.777 nan 8.190 nan 0.000 0.468 154 S N 4.303 120.102 115.700 0.164 0.000 2.508 154 S HA 0.619 5.173 4.470 0.140 0.000 0.284 154 S C -0.262 174.424 174.600 0.144 0.000 1.192 154 S CA -0.416 57.909 58.200 0.207 0.000 1.070 154 S CB 0.545 63.830 63.200 0.141 0.000 1.004 154 S HN 0.491 nan 8.310 nan 0.000 0.493 155 F N 3.026 123.150 119.950 0.290 0.000 2.791 155 F HA 0.243 4.854 4.527 0.140 0.000 0.308 155 F C 1.944 177.746 175.800 0.004 0.000 1.138 155 F CA -0.519 57.594 58.000 0.188 0.000 1.294 155 F CB 0.366 39.481 39.000 0.193 0.000 0.975 155 F HN 0.747 nan 8.300 nan 0.000 0.512 156 Q N 0.056 119.951 119.800 0.158 0.000 2.364 156 Q HA -0.146 4.278 4.340 0.140 0.000 0.207 156 Q C 1.271 177.268 176.000 -0.005 0.000 0.970 156 Q CA 1.296 57.147 55.803 0.080 0.000 0.888 156 Q CB -0.316 28.471 28.738 0.082 0.000 0.951 156 Q HN 0.375 nan 8.270 nan 0.000 0.469 157 K N 0.655 121.037 120.400 -0.030 0.000 2.432 157 K HA 0.120 4.524 4.320 0.140 0.000 0.196 157 K C 0.713 177.214 176.600 -0.166 0.000 1.038 157 K CA -0.109 56.153 56.287 -0.042 0.000 0.986 157 K CB 0.035 32.573 32.500 0.063 0.000 0.782 157 K HN 0.251 nan 8.250 nan 0.000 0.485 158 L N 2.247 123.222 121.223 -0.413 0.000 2.499 158 L HA -0.035 4.389 4.340 0.140 0.000 0.273 158 L C -0.540 176.167 176.870 -0.273 0.000 1.195 158 L CA 0.570 55.076 54.840 -0.556 0.000 0.882 158 L CB 0.346 42.012 42.059 -0.656 0.000 1.133 158 L HN -0.027 nan 8.230 nan 0.000 0.483 159 K N 5.884 126.136 120.400 -0.247 0.000 2.318 159 K HA 0.571 4.974 4.320 0.140 0.000 0.249 159 K C -1.347 175.121 176.600 -0.220 0.000 0.942 159 K CA -0.771 55.319 56.287 -0.328 0.000 0.808 159 K CB 2.117 34.178 32.500 -0.731 0.000 1.189 159 K HN 0.532 nan 8.250 nan 0.000 0.428 160 L N 1.242 122.361 121.223 -0.173 0.000 2.317 160 L HA 0.505 4.929 4.340 0.140 0.000 0.281 160 L C 0.101 176.943 176.870 -0.046 0.000 1.024 160 L CA -0.644 54.146 54.840 -0.083 0.000 0.810 160 L CB 1.856 43.873 42.059 -0.071 0.000 1.240 160 L HN 0.611 nan 8.230 nan 0.000 0.427 161 T N -0.123 114.438 114.554 0.012 0.000 2.896 161 T HA 0.283 4.717 4.350 0.140 0.000 0.297 161 T C 0.306 175.034 174.700 0.046 0.000 1.108 161 T CA -0.666 61.469 62.100 0.060 0.000 1.004 161 T CB 1.442 70.403 68.868 0.154 0.000 1.159 161 T HN 0.828 nan 8.240 nan 0.000 0.499 162 N N 1.799 120.547 118.700 0.080 0.000 2.236 162 N HA 0.076 4.900 4.740 0.140 0.000 0.196 162 N C 0.067 175.687 175.510 0.184 0.000 1.114 162 N CA -0.547 52.573 53.050 0.117 0.000 0.859 162 N CB 0.154 38.716 38.487 0.126 0.000 0.982 162 N HN 0.254 nan 8.380 nan 0.000 0.493 163 N N 1.567 120.350 118.700 0.139 0.000 2.402 163 N HA 0.014 4.838 4.740 0.140 0.000 0.252 163 N C 0.351 175.943 175.510 0.136 0.000 1.118 163 N CA -0.062 53.079 53.050 0.151 0.000 0.945 163 N CB 0.135 38.692 38.487 0.116 0.000 1.147 163 N HN 0.219 nan 8.380 nan 0.000 0.495 164 H N 2.976 122.058 119.070 0.020 0.000 2.545 164 H HA 0.001 4.640 4.556 0.139 0.000 0.282 164 H C 0.466 175.791 175.328 -0.005 0.000 1.020 164 H CA 0.729 56.782 56.048 0.008 0.000 1.243 164 H CB 0.827 30.593 29.762 0.007 0.000 1.377 164 H HN 0.483 nan 8.280 nan 0.000 0.581 165 L N 1.238 122.517 121.223 0.094 0.000 2.965 165 L HA 0.108 4.532 4.340 0.140 0.000 0.254 165 L C 0.025 176.873 176.870 -0.037 0.000 1.220 165 L CA -0.434 54.417 54.840 0.019 0.000 1.023 165 L CB 0.203 42.268 42.059 0.011 0.000 1.355 165 L HN 0.021 nan 8.230 nan 0.000 0.545 166 D N 1.719 122.104 120.400 -0.025 0.000 2.531 166 D HA -0.013 4.711 4.640 0.140 0.000 0.239 166 D C -1.481 174.707 176.300 -0.186 0.000 1.144 166 D CA -0.690 53.267 54.000 -0.072 0.000 0.869 166 D CB 1.163 41.977 40.800 0.024 0.000 1.160 166 D HN 0.011 nan 8.370 nan 0.000 0.484 167 P HA 0.124 nan 4.420 nan 0.000 0.257 167 P C 0.365 177.385 177.300 -0.466 0.000 1.241 167 P CA 0.164 62.987 63.100 -0.462 0.000 0.816 167 P CB 0.220 31.550 31.700 -0.615 0.000 1.150 168 F N -0.127 119.695 119.950 -0.213 0.000 2.789 168 F HA 0.374 4.984 4.527 0.139 0.000 0.300 168 F C 1.796 177.373 175.800 -0.373 0.000 1.132 168 F CA 0.540 58.323 58.000 -0.362 0.000 1.404 168 F CB -0.951 37.646 39.000 -0.671 0.000 1.114 168 F HN 0.013 nan 8.300 nan 0.000 0.584 169 G N -0.108 108.624 108.800 -0.114 0.000 2.147 169 G HA2 -0.260 3.784 3.960 0.140 0.000 0.244 169 G HA3 -0.260 3.784 3.960 0.140 0.000 0.244 169 G C 0.173 175.117 174.900 0.073 0.000 1.005 169 G CA -0.121 44.965 45.100 -0.023 0.000 0.713 169 G HN 0.355 nan 8.290 nan 0.000 0.515 170 H N -0.333 118.818 119.070 0.135 0.000 2.660 170 H HA 0.352 4.992 4.556 0.141 0.000 0.374 170 H C 1.291 176.647 175.328 0.047 0.000 1.291 170 H CA -0.541 55.568 56.048 0.102 0.000 1.437 170 H CB 0.392 30.214 29.762 0.100 0.000 1.509 170 H HN 0.093 nan 8.280 nan 0.000 0.614 171 I N 2.734 123.399 120.570 0.159 0.000 2.436 171 I HA 0.022 4.276 4.170 0.140 0.000 0.289 171 I C 0.817 176.924 176.117 -0.018 0.000 1.083 171 I CA 0.112 61.435 61.300 0.038 0.000 1.372 171 I CB -0.741 37.256 38.000 -0.005 0.000 1.408 171 I HN 0.265 nan 8.210 nan 0.000 0.516 172 I N 7.593 128.118 120.570 -0.074 0.000 2.352 172 I HA 0.290 4.544 4.170 0.140 0.000 0.290 172 I C 0.137 176.121 176.117 -0.222 0.000 1.036 172 I CA -0.140 61.070 61.300 -0.150 0.000 1.336 172 I CB 0.600 38.452 38.000 -0.246 0.000 1.407 172 I HN 0.323 nan 8.210 nan 0.000 0.497 173 L N 6.011 127.118 121.223 -0.194 0.000 2.301 173 L HA 0.546 4.970 4.340 0.140 0.000 0.264 173 L C -0.473 176.398 176.870 0.001 0.000 1.016 173 L CA -1.073 53.627 54.840 -0.234 0.000 0.821 173 L CB 1.666 43.503 42.059 -0.370 0.000 1.346 173 L HN 0.487 nan 8.230 nan 0.000 0.429 174 N N 0.542 119.326 118.700 0.140 0.000 2.421 174 N HA 0.197 5.021 4.740 0.140 0.000 0.285 174 N C -0.478 175.239 175.510 0.344 0.000 1.027 174 N CA -0.213 52.929 53.050 0.153 0.000 0.918 174 N CB 1.898 40.243 38.487 -0.238 0.000 1.152 174 N HN 0.506 nan 8.380 nan 0.000 0.485 175 S N 2.123 118.015 115.700 0.320 0.000 2.563 175 S HA 0.042 4.596 4.470 0.140 0.000 0.284 175 S C 0.949 175.821 174.600 0.453 0.000 1.331 175 S CA -0.037 58.368 58.200 0.341 0.000 1.047 175 S CB 0.015 63.362 63.200 0.246 0.000 0.859 175 S HN 0.536 nan 8.310 nan 0.000 0.514 176 M N 1.224 121.045 119.600 0.368 0.000 2.872 176 M HA -0.178 4.386 4.480 0.140 0.000 0.200 176 M C -0.692 175.715 176.300 0.178 0.000 0.582 176 M CA 1.117 56.602 55.300 0.308 0.000 0.706 176 M CB -3.285 29.494 32.600 0.298 0.000 2.560 176 M HN 0.784 nan 8.290 nan 0.000 0.476 177 H N -0.488 118.669 119.070 0.145 0.000 2.621 177 H HA 0.693 5.333 4.556 0.141 0.000 0.360 177 H C 0.188 175.322 175.328 -0.323 0.000 1.163 177 H CA -0.680 55.346 56.048 -0.038 0.000 1.194 177 H CB 1.555 31.232 29.762 -0.142 0.000 1.649 177 H HN 0.138 nan 8.280 nan 0.000 0.532 178 K N 2.035 122.233 120.400 -0.337 0.000 2.156 178 K HA 0.365 4.769 4.320 0.140 0.000 0.271 178 K C -1.391 174.756 176.600 -0.755 0.000 0.995 178 K CA -0.412 55.590 56.287 -0.476 0.000 0.890 178 K CB 0.564 32.872 32.500 -0.321 0.000 1.073 178 K HN 0.496 nan 8.250 nan 0.000 0.454 179 Y N 1.023 121.042 120.300 -0.468 0.000 2.576 179 Y HA 0.285 4.917 4.550 0.137 0.000 0.346 179 Y C -0.710 174.894 175.900 -0.494 0.000 1.018 179 Y CA -0.888 56.903 58.100 -0.515 0.000 1.050 179 Y CB 2.246 40.282 38.460 -0.707 0.000 1.280 179 Y HN 0.476 nan 8.280 nan 0.000 0.474 180 Q N 3.074 122.816 119.800 -0.097 0.000 2.303 180 Q HA 0.509 4.933 4.340 0.140 0.000 0.267 180 Q C -3.078 172.901 176.000 -0.035 0.000 1.011 180 Q CA -2.508 53.255 55.803 -0.066 0.000 0.740 180 Q CB 2.000 30.707 28.738 -0.051 0.000 1.250 180 Q HN 0.169 nan 8.270 nan 0.000 0.458 181 P HA 0.238 nan 4.420 nan 0.000 0.271 181 P C -1.100 176.096 177.300 -0.173 0.000 1.216 181 P CA -0.071 62.959 63.100 -0.118 0.000 0.776 181 P CB 0.719 32.309 31.700 -0.184 0.000 0.881 182 R N 1.731 122.077 120.500 -0.256 0.000 2.621 182 R HA 0.590 5.014 4.340 0.140 0.000 0.284 182 R C -1.128 174.898 176.300 -0.458 0.000 0.998 182 R CA -1.134 54.782 56.100 -0.307 0.000 0.895 182 R CB 1.776 31.904 30.300 -0.287 0.000 1.195 182 R HN 0.334 nan 8.270 nan 0.000 0.450 183 L N 2.823 123.815 121.223 -0.385 0.000 2.295 183 L HA 0.410 4.834 4.340 0.140 0.000 0.285 183 L C -0.890 175.761 176.870 -0.364 0.000 1.035 183 L CA -0.097 54.548 54.840 -0.324 0.000 0.806 183 L CB 0.877 42.892 42.059 -0.072 0.000 1.214 183 L HN 0.541 nan 8.230 nan 0.000 0.426 184 H N 6.116 125.197 119.070 0.019 0.000 2.495 184 H HA 0.512 5.152 4.556 0.140 0.000 0.348 184 H C -0.907 174.472 175.328 0.085 0.000 1.113 184 H CA -0.513 55.600 56.048 0.109 0.000 1.195 184 H CB 2.052 31.876 29.762 0.103 0.000 1.521 184 H HN 0.549 nan 8.280 nan 0.000 0.509 185 I N 3.047 123.771 120.570 0.256 0.000 2.418 185 I HA 0.206 4.460 4.170 0.140 0.000 0.287 185 I C -0.353 175.945 176.117 0.302 0.000 1.008 185 I CA -0.841 60.552 61.300 0.156 0.000 1.104 185 I CB 1.887 39.907 38.000 0.033 0.000 1.264 185 I HN 0.125 nan 8.210 nan 0.000 0.438 186 V N 6.301 126.390 119.914 0.292 0.000 2.417 186 V HA 0.373 4.577 4.120 0.140 0.000 0.291 186 V C 0.046 176.410 176.094 0.449 0.000 1.024 186 V CA -0.829 61.682 62.300 0.352 0.000 0.861 186 V CB 1.760 33.709 31.823 0.210 0.000 0.985 186 V HN 0.634 nan 8.190 nan 0.000 0.436 187 K N 3.147 123.771 120.400 0.373 0.000 2.143 187 K HA 0.748 5.152 4.320 0.140 0.000 0.272 187 K C 0.289 176.890 176.600 0.002 0.000 1.001 187 K CA -0.363 56.016 56.287 0.154 0.000 0.915 187 K CB 1.580 34.147 32.500 0.111 0.000 1.047 187 K HN 0.856 nan 8.250 nan 0.000 0.458 188 A N 2.637 125.246 122.820 -0.351 0.000 2.366 188 A HA 0.064 4.468 4.320 0.140 0.000 0.250 188 A C -0.144 177.176 177.584 -0.439 0.000 1.099 188 A CA -0.091 51.425 52.037 -0.868 0.000 0.794 188 A CB 0.021 18.452 19.000 -0.947 0.000 1.056 188 A HN 0.944 nan 8.150 nan 0.000 0.499 189 D N -0.735 119.415 120.400 -0.417 0.000 2.440 189 D HA 0.409 5.133 4.640 0.140 0.000 0.269 189 D C 1.297 177.493 176.300 -0.172 0.000 1.249 189 D CA 0.350 54.222 54.000 -0.213 0.000 1.055 189 D CB -0.305 40.400 40.800 -0.158 0.000 1.104 189 D HN 0.578 nan 8.370 nan 0.000 0.561 190 E N -0.640 119.495 120.200 -0.109 0.000 2.209 190 E HA -0.202 4.232 4.350 0.140 0.000 0.196 190 E C 1.407 177.956 176.600 -0.086 0.000 0.993 190 E CA 1.430 57.782 56.400 -0.081 0.000 0.819 190 E CB -0.923 28.746 29.700 -0.053 0.000 0.745 190 E HN 0.479 nan 8.360 nan 0.000 0.477 191 N N 0.454 119.094 118.700 -0.100 0.000 2.336 191 N HA -0.023 4.801 4.740 0.140 0.000 0.189 191 N C 0.206 175.647 175.510 -0.115 0.000 1.113 191 N CA 0.629 53.626 53.050 -0.088 0.000 0.858 191 N CB 0.525 38.970 38.487 -0.071 0.000 0.970 191 N HN 0.396 nan 8.380 nan 0.000 0.471 192 N N -0.125 118.471 118.700 -0.174 0.000 2.776 192 N HA -0.122 4.702 4.740 0.140 0.000 0.249 192 N C -0.187 175.161 175.510 -0.271 0.000 1.111 192 N CA 0.939 53.856 53.050 -0.221 0.000 0.711 192 N CB -1.178 37.236 38.487 -0.123 0.000 1.065 192 N HN 0.427 nan 8.380 nan 0.000 0.556 193 G N -1.437 107.163 108.800 -0.333 0.000 2.788 193 G HA2 0.749 4.793 3.960 0.140 0.000 0.293 193 G HA3 0.749 4.793 3.960 0.140 0.000 0.293 193 G C -0.966 173.617 174.900 -0.528 0.000 1.305 193 G CA -0.649 44.282 45.100 -0.282 0.000 1.005 193 G HN 0.066 nan 8.290 nan 0.000 0.496 194 F N -1.495 118.451 119.950 -0.006 0.000 2.577 194 F HA 0.644 5.255 4.527 0.140 0.000 0.318 194 F C 1.054 176.851 175.800 -0.005 0.000 1.065 194 F CA 0.451 58.449 58.000 -0.003 0.000 0.929 194 F CB 2.589 41.592 39.000 0.004 0.000 1.237 194 F HN 0.972 nan 8.300 nan 0.000 0.468 195 G N 0.238 109.151 108.800 0.187 0.000 2.308 195 G HA2 -0.343 3.701 3.960 0.140 0.000 0.221 195 G HA3 -0.343 3.701 3.960 0.140 0.000 0.221 195 G C 1.115 176.046 174.900 0.051 0.000 1.032 195 G CA 0.425 45.585 45.100 0.100 0.000 0.623 195 G HN 0.879 nan 8.290 nan 0.000 0.506 196 S N -0.361 115.358 115.700 0.032 0.000 2.496 196 S HA 0.459 5.013 4.470 0.140 0.000 0.224 196 S C 0.740 175.343 174.600 0.006 0.000 0.996 196 S CA 1.266 59.472 58.200 0.011 0.000 0.927 196 S CB 0.597 63.794 63.200 -0.004 0.000 0.774 196 S HN 0.596 nan 8.310 nan 0.000 0.524 197 K N 0.855 121.260 120.400 0.009 0.000 2.527 197 K HA 0.338 4.742 4.320 0.140 0.000 0.260 197 K C -1.606 175.011 176.600 0.028 0.000 0.937 197 K CA -0.723 55.570 56.287 0.010 0.000 0.826 197 K CB 1.333 33.830 32.500 -0.005 0.000 1.359 197 K HN -0.033 nan 8.250 nan 0.000 0.434 198 N N 2.070 120.791 118.700 0.034 0.000 2.475 198 N HA 0.076 4.900 4.740 0.140 0.000 0.267 198 N C -0.442 175.110 175.510 0.071 0.000 1.169 198 N CA 0.439 53.521 53.050 0.054 0.000 0.947 198 N CB 1.028 39.546 38.487 0.052 0.000 1.061 198 N HN 0.582 nan 8.380 nan 0.000 0.466 199 T N -1.351 113.266 114.554 0.104 0.000 2.937 199 T HA 0.714 5.148 4.350 0.140 0.000 0.283 199 T C 0.211 175.031 174.700 0.199 0.000 1.012 199 T CA -1.034 61.133 62.100 0.113 0.000 0.997 199 T CB 1.345 70.267 68.868 0.091 0.000 1.136 199 T HN 0.390 nan 8.240 nan 0.000 0.551 200 A N 1.061 123.980 122.820 0.165 0.000 2.425 200 A HA 0.624 5.028 4.320 0.140 0.000 0.249 200 A C -0.297 177.477 177.584 0.315 0.000 1.084 200 A CA -0.615 51.529 52.037 0.178 0.000 0.781 200 A CB -0.745 18.310 19.000 0.092 0.000 1.019 200 A HN 1.110 nan 8.150 nan 0.000 0.490 201 F N 0.258 120.257 119.950 0.081 0.000 2.631 201 F HA 0.640 5.251 4.527 0.139 0.000 0.308 201 F C -0.498 175.356 175.800 0.089 0.000 1.097 201 F CA -1.602 56.461 58.000 0.105 0.000 0.952 201 F CB 0.452 39.512 39.000 0.099 0.000 1.307 201 F HN 0.823 nan 8.300 nan 0.000 0.450 202 C N 0.151 119.514 119.300 0.104 0.000 2.667 202 C HA 0.966 5.510 4.460 0.140 0.000 0.323 202 C C -0.686 174.393 174.990 0.148 0.000 1.214 202 C CA -0.462 58.540 59.018 -0.028 0.000 1.721 202 C CB 1.427 29.176 27.740 0.014 0.000 2.275 202 C HN 1.070 nan 8.230 nan 0.000 0.491 203 T N 1.520 116.068 114.554 -0.010 0.000 2.881 203 T HA 0.512 4.946 4.350 0.140 0.000 0.290 203 T C -1.055 173.501 174.700 -0.241 0.000 1.000 203 T CA -0.096 61.995 62.100 -0.016 0.000 0.978 203 T CB 0.517 69.426 68.868 0.069 0.000 0.997 203 T HN 0.789 nan 8.240 nan 0.000 0.443 204 H N 1.618 120.531 119.070 -0.262 0.000 2.505 204 H HA 0.529 5.169 4.556 0.140 0.000 0.338 204 H C -0.933 174.153 175.328 -0.404 0.000 1.057 204 H CA -0.521 55.313 56.048 -0.357 0.000 1.202 204 H CB 1.892 31.437 29.762 -0.362 0.000 1.466 204 H HN 0.266 nan 8.280 nan 0.000 0.499 205 V N 5.321 124.999 119.914 -0.394 0.000 2.378 205 V HA 0.181 4.385 4.120 0.140 0.000 0.288 205 V C -0.563 175.280 176.094 -0.419 0.000 1.016 205 V CA -0.659 61.458 62.300 -0.306 0.000 0.840 205 V CB 0.860 32.560 31.823 -0.205 0.000 0.994 205 V HN 0.520 nan 8.190 nan 0.000 0.431 206 F N 6.562 126.451 119.950 -0.101 0.000 2.334 206 F HA 0.408 5.019 4.527 0.139 0.000 0.367 206 F C -1.408 174.280 175.800 -0.186 0.000 1.115 206 F CA -2.286 55.619 58.000 -0.159 0.000 1.116 206 F CB 1.441 40.299 39.000 -0.236 0.000 1.230 206 F HN 0.367 nan 8.300 nan 0.000 0.484 207 P HA -0.223 nan 4.420 nan 0.000 0.218 207 P C 1.351 178.507 177.300 -0.240 0.000 1.148 207 P CA 1.310 64.356 63.100 -0.089 0.000 0.822 207 P CB 0.119 31.779 31.700 -0.066 0.000 0.784 208 E N -0.196 119.800 120.200 -0.339 0.000 2.516 208 E HA -0.082 4.352 4.350 0.140 0.000 0.199 208 E C 0.769 177.204 176.600 -0.275 0.000 1.069 208 E CA 1.297 57.325 56.400 -0.620 0.000 0.876 208 E CB -1.175 28.320 29.700 -0.341 0.000 0.843 208 E HN 0.310 nan 8.360 nan 0.000 0.530 209 T N -2.393 112.005 114.554 -0.261 0.000 3.105 209 T HA 0.540 4.974 4.350 0.140 0.000 0.253 209 T C 0.808 175.578 174.700 0.117 0.000 1.047 209 T CA -0.015 61.879 62.100 -0.344 0.000 0.944 209 T CB 0.298 68.757 68.868 -0.681 0.000 1.016 209 T HN 0.279 nan 8.240 nan 0.000 0.544 210 A N 1.766 124.664 122.820 0.130 0.000 2.425 210 A HA 0.641 5.045 4.320 0.140 0.000 0.242 210 A C -0.164 177.611 177.584 0.319 0.000 1.077 210 A CA -0.546 51.580 52.037 0.148 0.000 0.781 210 A CB -0.214 18.827 19.000 0.069 0.000 1.020 210 A HN 0.876 nan 8.150 nan 0.000 0.494 211 F N -1.325 118.686 119.950 0.101 0.000 2.741 211 F HA 0.691 5.299 4.527 0.135 0.000 0.311 211 F C -1.286 174.508 175.800 -0.010 0.000 1.149 211 F CA -1.375 56.668 58.000 0.071 0.000 0.930 211 F CB 0.925 40.014 39.000 0.150 0.000 1.312 211 F HN 0.389 nan 8.300 nan 0.000 0.450 212 I N 2.573 123.183 120.570 0.066 0.000 2.359 212 I HA 0.604 4.858 4.170 0.140 0.000 0.294 212 I C 0.190 176.499 176.117 0.319 0.000 0.987 212 I CA -1.059 60.195 61.300 -0.077 0.000 1.225 212 I CB 1.651 39.280 38.000 -0.619 0.000 1.366 212 I HN 0.935 nan 8.210 nan 0.000 0.466 213 A N 6.954 130.024 122.820 0.417 0.000 2.409 213 A HA 0.604 5.008 4.320 0.140 0.000 0.262 213 A C -0.225 177.542 177.584 0.305 0.000 1.113 213 A CA -0.272 52.036 52.037 0.453 0.000 0.790 213 A CB 0.482 19.772 19.000 0.483 0.000 1.046 213 A HN 0.638 nan 8.150 nan 0.000 0.496 214 V N -0.137 119.915 119.914 0.230 0.000 3.078 214 V HA 0.770 4.974 4.120 0.140 0.000 0.311 214 V C 0.489 176.630 176.094 0.077 0.000 1.138 214 V CA 0.104 62.514 62.300 0.185 0.000 1.007 214 V CB 1.360 33.311 31.823 0.213 0.000 1.045 214 V HN 1.125 nan 8.190 nan 0.000 0.432 215 T N -1.479 113.115 114.554 0.065 0.000 3.044 215 T HA 0.375 4.809 4.350 0.140 0.000 0.250 215 T C 0.632 175.295 174.700 -0.063 0.000 1.081 215 T CA 0.623 62.728 62.100 0.009 0.000 1.040 215 T CB -0.360 68.537 68.868 0.048 0.000 0.962 215 T HN 1.775 nan 8.240 nan 0.000 0.506 216 S N -0.198 115.461 115.700 -0.068 0.000 2.537 216 S HA 0.581 5.135 4.470 0.140 0.000 0.271 216 S C -1.462 173.091 174.600 -0.078 0.000 1.148 216 S CA -1.152 56.968 58.200 -0.134 0.000 0.868 216 S CB 0.575 63.756 63.200 -0.031 0.000 1.115 216 S HN 0.122 nan 8.310 nan 0.000 0.461 217 Y N 2.331 122.664 120.300 0.056 0.000 2.511 217 Y HA 0.248 4.871 4.550 0.121 0.000 0.332 217 Y C 1.869 177.772 175.900 0.005 0.000 1.177 217 Y CA -0.064 58.062 58.100 0.043 0.000 1.422 217 Y CB 0.483 38.961 38.460 0.029 0.000 1.271 217 Y HN 0.681 nan 8.280 nan 0.000 0.550 218 Q N 0.942 120.812 119.800 0.117 0.000 2.388 218 Q HA 0.006 4.430 4.340 0.140 0.000 0.204 218 Q C 0.219 175.988 176.000 -0.386 0.000 0.946 218 Q CA 0.383 56.105 55.803 -0.135 0.000 0.880 218 Q CB -0.115 28.440 28.738 -0.306 0.000 0.997 218 Q HN 0.542 nan 8.270 nan 0.000 0.552 219 N N 1.922 120.243 118.700 -0.632 0.000 2.430 219 N HA -0.041 4.783 4.740 0.140 0.000 0.265 219 N C 1.035 176.428 175.510 -0.195 0.000 1.100 219 N CA 0.177 52.871 53.050 -0.593 0.000 0.961 219 N CB 0.561 38.664 38.487 -0.640 0.000 1.075 219 N HN 0.258 nan 8.380 nan 0.000 0.478 220 H N 3.703 122.738 119.070 -0.060 0.000 2.421 220 H HA -0.056 4.567 4.556 0.111 0.000 0.298 220 H C 0.491 175.785 175.328 -0.057 0.000 1.087 220 H CA 1.235 57.265 56.048 -0.030 0.000 1.330 220 H CB 0.270 30.036 29.762 0.006 0.000 1.388 220 H HN 0.506 nan 8.280 nan 0.000 0.526 221 K N 0.223 120.207 120.400 -0.694 0.000 2.147 221 K HA -0.043 4.361 4.320 0.140 0.000 0.205 221 K C 2.279 178.714 176.600 -0.275 0.000 1.049 221 K CA 0.936 56.946 56.287 -0.461 0.000 0.936 221 K CB 0.248 32.489 32.500 -0.431 0.000 0.722 221 K HN 0.213 nan 8.250 nan 0.000 0.446 222 I N 1.341 121.768 120.570 -0.239 0.000 2.202 222 I HA -0.197 4.057 4.170 0.140 0.000 0.242 222 I C 2.123 178.043 176.117 -0.328 0.000 1.091 222 I CA 1.565 62.739 61.300 -0.210 0.000 1.368 222 I CB -1.371 36.542 38.000 -0.144 0.000 1.058 222 I HN 0.164 nan 8.210 nan 0.000 0.410 223 T N 0.893 115.246 114.554 -0.335 0.000 2.699 223 T HA -0.248 4.186 4.350 0.140 0.000 0.268 223 T C 1.883 176.480 174.700 -0.172 0.000 1.036 223 T CA 1.463 63.386 62.100 -0.295 0.000 1.147 223 T CB -0.270 68.561 68.868 -0.060 0.000 0.862 223 T HN 0.418 nan 8.240 nan 0.000 0.446 224 Q N 0.266 119.991 119.800 -0.125 0.000 2.079 224 Q HA 0.041 4.465 4.340 0.140 0.000 0.200 224 Q C 2.468 178.391 176.000 -0.128 0.000 0.974 224 Q CA 1.036 56.783 55.803 -0.094 0.000 0.840 224 Q CB -0.371 28.330 28.738 -0.061 0.000 0.898 224 Q HN 0.456 nan 8.270 nan 0.000 0.430 225 L N 0.709 121.815 121.223 -0.196 0.000 2.017 225 L HA -0.225 4.199 4.340 0.140 0.000 0.208 225 L C 2.422 179.262 176.870 -0.051 0.000 1.073 225 L CA 1.053 55.731 54.840 -0.269 0.000 0.745 225 L CB -0.379 41.276 42.059 -0.672 0.000 0.894 225 L HN 0.148 nan 8.230 nan 0.000 0.432 226 K N 0.233 120.649 120.400 0.027 0.000 2.009 226 K HA -0.177 4.227 4.320 0.140 0.000 0.210 226 K C 2.035 178.559 176.600 -0.126 0.000 1.049 226 K CA 1.628 57.932 56.287 0.028 0.000 0.929 226 K CB -0.538 31.867 32.500 -0.158 0.000 0.714 226 K HN 0.332 nan 8.250 nan 0.000 0.440 227 I N 1.291 121.795 120.570 -0.110 0.000 2.179 227 I HA -0.249 4.005 4.170 0.140 0.000 0.242 227 I C 2.097 178.166 176.117 -0.080 0.000 1.088 227 I CA 1.314 62.554 61.300 -0.100 0.000 1.357 227 I CB -0.314 37.647 38.000 -0.065 0.000 1.051 227 I HN 0.228 nan 8.210 nan 0.000 0.409 228 E N 0.550 120.714 120.200 -0.059 0.000 2.265 228 E HA -0.167 4.267 4.350 0.140 0.000 0.196 228 E C 1.452 178.046 176.600 -0.010 0.000 0.996 228 E CA 0.849 57.225 56.400 -0.040 0.000 0.832 228 E CB -0.006 29.663 29.700 -0.053 0.000 0.756 228 E HN 0.543 nan 8.360 nan 0.000 0.491 229 N N -0.381 118.334 118.700 0.024 0.000 2.382 229 N HA 0.018 4.842 4.740 0.140 0.000 0.200 229 N C 0.235 175.808 175.510 0.105 0.000 1.122 229 N CA 0.009 53.147 53.050 0.147 0.000 0.870 229 N CB 0.513 39.218 38.487 0.363 0.000 1.176 229 N HN 0.080 nan 8.380 nan 0.000 0.474 230 N N 0.000 118.531 118.700 -0.282 0.000 1.763 230 N HA 0.000 4.824 4.740 0.140 0.000 0.220 230 N CA 0.000 52.711 53.050 -0.565 0.000 0.885 230 N CB 0.000 37.666 38.487 -1.368 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667