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 3lw5_1_D DATA FIRST_RESID 73 DATA SEQUENCE ELDPNTPSPI FGGSTGGLLR KAQVEEFYVI TWDSPKEQIF EMPTGGAAIM DATA SEQUENCE REGPNLLKLA RKEQCLALGT RLRSKYKIKY QFYRVFPNGE VQYLHPKDGV DATA SEQUENCE YPEKVNAGRQ GVGQNFRSIG KNVSPIEVKF TGKQPYDL 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 73 E HA 0.000 nan 4.350 nan 0.000 0.291 73 E C 0.000 176.612 176.600 0.020 0.000 1.382 73 E CA 0.000 56.416 56.400 0.027 0.000 0.976 73 E CB 0.000 29.718 29.700 0.029 0.000 0.812 74 L N 1.630 122.863 121.223 0.017 0.000 1.989 74 L HA -0.194 4.146 4.340 0.000 0.000 0.211 74 L C 1.963 178.840 176.870 0.011 0.000 1.071 74 L CA 2.331 57.179 54.840 0.013 0.000 0.749 74 L CB -0.436 41.630 42.059 0.011 0.000 0.890 74 L HN 0.598 nan 8.230 nan 0.000 0.431 75 D N -1.112 119.294 120.400 0.010 0.000 2.158 75 D HA -0.096 4.545 4.640 0.000 0.000 0.197 75 D C -1.724 174.579 176.300 0.005 0.000 0.995 75 D CA 0.718 54.722 54.000 0.007 0.000 0.846 75 D CB -0.285 40.518 40.800 0.006 0.000 0.941 75 D HN 0.284 nan 8.370 nan 0.000 0.456 76 P HA 0.370 nan 4.420 nan 0.000 0.301 76 P C -1.645 175.660 177.300 0.008 0.000 1.420 76 P CA -0.650 62.453 63.100 0.005 0.000 1.006 76 P CB 1.496 33.198 31.700 0.002 0.000 0.982 77 N N 1.121 119.826 118.700 0.008 0.000 2.437 77 N HA 0.178 4.918 4.740 0.000 0.000 0.259 77 N C 1.051 176.566 175.510 0.008 0.000 0.983 77 N CA -0.108 52.948 53.050 0.011 0.000 0.937 77 N CB 1.514 40.008 38.487 0.011 0.000 1.122 77 N HN 0.374 nan 8.380 nan 0.000 0.499 78 T N 0.053 114.613 114.554 0.009 0.000 3.100 78 T HA 0.141 4.491 4.350 0.000 0.000 0.253 78 T C -1.530 173.176 174.700 0.009 0.000 1.118 78 T CA -0.349 61.755 62.100 0.007 0.000 1.058 78 T CB -0.368 68.503 68.868 0.005 0.000 0.953 78 T HN 0.316 nan 8.240 nan 0.000 0.515 79 P HA 0.244 nan 4.420 nan 0.000 0.266 79 P C 0.224 177.527 177.300 0.004 0.000 1.195 79 P CA 0.124 63.235 63.100 0.018 0.000 0.768 79 P CB 1.269 32.983 31.700 0.023 0.000 0.838 80 S N 1.187 116.887 115.700 -0.000 0.000 2.483 80 S HA 0.196 4.666 4.470 0.000 0.000 0.221 80 S C -1.932 172.641 174.600 -0.044 0.000 1.030 80 S CA 0.140 58.321 58.200 -0.032 0.000 0.925 80 S CB -0.694 62.471 63.200 -0.059 0.000 0.795 80 S HN 0.535 nan 8.310 nan 0.000 0.511 81 P HA 0.572 nan 4.420 nan 0.000 0.313 81 P C -1.335 175.979 177.300 0.023 0.000 1.452 81 P CA -0.634 62.469 63.100 0.005 0.000 1.129 81 P CB 1.603 33.357 31.700 0.090 0.000 1.417 82 I N 1.311 121.873 120.570 -0.014 0.000 2.621 82 I HA 0.377 4.547 4.170 0.000 0.000 0.276 82 I C -0.458 175.715 176.117 0.092 0.000 1.118 82 I CA -0.196 61.113 61.300 0.016 0.000 1.159 82 I CB 0.061 38.049 38.000 -0.019 0.000 1.357 82 I HN 0.052 nan 8.210 nan 0.000 0.513 83 F N 5.017 124.936 119.950 -0.053 0.000 2.118 83 F HA 0.453 4.980 4.527 0.000 0.000 0.293 83 F C 1.731 177.505 175.800 -0.043 0.000 1.102 83 F CA 0.812 58.780 58.000 -0.054 0.000 1.247 83 F CB -0.604 38.393 39.000 -0.005 0.000 1.017 83 F HN 0.708 nan 8.300 nan 0.000 0.475 84 G N -0.847 108.014 108.800 0.101 0.000 2.741 84 G HA2 -0.002 3.958 3.960 0.000 0.000 0.222 84 G HA3 -0.002 3.958 3.960 0.000 0.000 0.222 84 G C 0.171 175.012 174.900 -0.098 0.000 1.364 84 G CA -0.545 44.523 45.100 -0.053 0.000 0.866 84 G HN 0.743 nan 8.290 nan 0.000 0.555 85 G N -1.026 107.681 108.800 -0.154 0.000 2.507 85 G HA2 0.705 4.665 3.960 0.000 0.000 0.271 85 G HA3 0.705 4.665 3.960 0.000 0.000 0.271 85 G C 0.101 174.877 174.900 -0.207 0.000 1.189 85 G CA 1.196 46.238 45.100 -0.097 0.000 0.859 85 G HN 1.840 nan 8.290 nan 0.000 0.542 86 S N -1.458 114.244 115.700 0.003 0.000 2.547 86 S HA 0.481 4.952 4.470 0.000 0.000 0.270 86 S C 1.211 175.856 174.600 0.075 0.000 1.150 86 S CA 0.253 58.472 58.200 0.032 0.000 0.850 86 S CB 1.243 64.567 63.200 0.206 0.000 1.118 86 S HN 1.051 nan 8.310 nan 0.000 0.461 87 T N 1.627 116.208 114.554 0.045 0.000 2.812 87 T HA 0.221 4.571 4.350 0.000 0.000 0.264 87 T C 1.867 176.596 174.700 0.048 0.000 1.042 87 T CA 1.407 63.532 62.100 0.041 0.000 1.140 87 T CB -1.499 67.380 68.868 0.019 0.000 0.870 87 T HN 1.619 nan 8.240 nan 0.000 0.445 88 G N 2.094 110.930 108.800 0.060 0.000 2.668 88 G HA2 -0.158 3.802 3.960 0.000 0.000 0.429 88 G HA3 -0.158 3.802 3.960 0.000 0.000 0.429 88 G C 0.763 175.690 174.900 0.045 0.000 1.182 88 G CA 0.711 45.855 45.100 0.073 0.000 0.911 88 G HN 1.114 nan 8.290 nan 0.000 0.631 89 G N -0.523 108.313 108.800 0.060 0.000 2.794 89 G HA2 0.503 4.463 3.960 0.000 0.000 0.249 89 G HA3 0.503 4.463 3.960 0.000 0.000 0.249 89 G C 0.565 175.465 174.900 0.001 0.000 1.236 89 G CA 0.328 45.441 45.100 0.022 0.000 0.880 89 G HN 1.750 nan 8.290 nan 0.000 0.586 90 L N -0.921 120.283 121.223 -0.033 0.000 2.559 90 L HA 0.500 4.840 4.340 0.000 0.000 0.282 90 L C -0.002 176.840 176.870 -0.048 0.000 1.232 90 L CA -0.237 54.556 54.840 -0.079 0.000 0.885 90 L CB -0.196 41.770 42.059 -0.154 0.000 1.131 90 L HN 0.495 nan 8.230 nan 0.000 0.498 91 L N 0.517 121.703 121.223 -0.062 0.000 2.327 91 L HA 0.696 5.036 4.340 0.000 0.000 0.258 91 L C 1.137 177.973 176.870 -0.057 0.000 1.024 91 L CA -0.922 53.894 54.840 -0.039 0.000 0.825 91 L CB 1.404 43.446 42.059 -0.028 0.000 1.386 91 L HN 0.535 nan 8.230 nan 0.000 0.417 92 R N -0.282 120.198 120.500 -0.034 0.000 2.113 92 R HA -0.142 4.198 4.340 0.000 0.000 0.244 92 R C 0.446 176.719 176.300 -0.046 0.000 1.142 92 R CA 1.943 58.028 56.100 -0.025 0.000 0.953 92 R CB -0.371 29.923 30.300 -0.010 0.000 0.860 92 R HN 0.555 nan 8.270 nan 0.000 0.438 93 K N 0.820 121.182 120.400 -0.063 0.000 3.216 93 K HA 0.138 4.458 4.320 0.000 0.000 0.277 93 K C 0.754 177.269 176.600 -0.142 0.000 1.246 93 K CA -0.270 55.970 56.287 -0.079 0.000 1.227 93 K CB 0.443 32.899 32.500 -0.074 0.000 1.487 93 K HN 0.200 nan 8.250 nan 0.000 0.341 94 A N 0.549 123.253 122.820 -0.193 0.000 2.030 94 A HA -0.141 4.179 4.320 0.000 0.000 0.215 94 A C 2.074 179.571 177.584 -0.144 0.000 1.164 94 A CA 0.618 52.461 52.037 -0.324 0.000 0.697 94 A CB -0.040 18.567 19.000 -0.655 0.000 0.827 94 A HN 0.492 nan 8.150 nan 0.000 0.457 95 Q N 0.161 119.971 119.800 0.017 0.000 2.046 95 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 95 Q C 1.754 177.825 176.000 0.118 0.000 0.975 95 Q CA 2.515 58.420 55.803 0.171 0.000 0.836 95 Q CB -1.146 27.675 28.738 0.138 0.000 0.896 95 Q HN 0.367 nan 8.270 nan 0.000 0.428 96 V N 0.266 120.205 119.914 0.043 0.000 2.809 96 V HA -0.095 4.025 4.120 0.000 0.000 0.256 96 V C 0.769 176.855 176.094 -0.013 0.000 1.080 96 V CA 1.781 64.092 62.300 0.018 0.000 1.102 96 V CB -0.262 31.563 31.823 0.004 0.000 0.705 96 V HN 0.635 nan 8.190 nan 0.000 0.475 97 E N -0.554 119.626 120.200 -0.033 0.000 3.995 97 E HA 0.414 4.765 4.350 0.000 0.000 0.227 97 E C -0.794 175.799 176.600 -0.013 0.000 0.888 97 E CA -0.921 55.438 56.400 -0.068 0.000 1.376 97 E CB 0.184 29.829 29.700 -0.092 0.000 1.869 97 E HN 0.175 nan 8.360 nan 0.000 0.399 98 E N 0.232 120.435 120.200 0.004 0.000 2.175 98 E HA 0.200 4.550 4.350 0.000 0.000 0.278 98 E C -0.184 176.692 176.600 0.460 0.000 0.969 98 E CA -0.356 56.186 56.400 0.236 0.000 0.796 98 E CB 1.366 31.292 29.700 0.378 0.000 1.104 98 E HN 0.364 nan 8.360 nan 0.000 0.395 99 F N 1.520 121.780 119.950 0.517 0.000 2.149 99 F HA -0.067 4.460 4.527 0.000 0.000 0.294 99 F C 0.386 176.515 175.800 0.548 0.000 1.095 99 F CA 0.970 59.231 58.000 0.433 0.000 1.276 99 F CB 0.044 39.206 39.000 0.270 0.000 1.023 99 F HN 0.552 nan 8.300 nan 0.000 0.480 100 Y N -1.364 119.139 120.300 0.338 0.000 3.661 100 Y HA -0.170 4.380 4.550 0.000 0.000 0.224 100 Y C 0.074 176.112 175.900 0.231 0.000 1.342 100 Y CA -0.332 57.911 58.100 0.238 0.000 1.723 100 Y CB -2.238 36.284 38.460 0.104 0.000 1.546 100 Y HN -0.055 nan 8.280 nan 0.000 0.631 101 V N -0.052 120.101 119.914 0.397 0.000 2.614 101 V HA 0.554 4.674 4.120 0.000 0.000 0.291 101 V C 0.375 176.643 176.094 0.290 0.000 1.049 101 V CA -0.652 61.835 62.300 0.312 0.000 1.038 101 V CB 1.898 33.896 31.823 0.291 0.000 0.980 101 V HN 0.330 nan 8.190 nan 0.000 0.481 102 I N 5.374 126.085 120.570 0.234 0.000 2.493 102 I HA 0.800 4.970 4.170 0.000 0.000 0.298 102 I C 0.144 176.434 176.117 0.289 0.000 0.998 102 I CA -0.017 61.410 61.300 0.212 0.000 1.137 102 I CB 2.178 40.225 38.000 0.078 0.000 1.310 102 I HN 1.122 nan 8.210 nan 0.000 0.445 103 T N 3.350 118.093 114.554 0.315 0.000 2.896 103 T HA 0.731 5.081 4.350 0.000 0.000 0.297 103 T C -1.406 173.655 174.700 0.601 0.000 1.108 103 T CA -0.597 61.788 62.100 0.474 0.000 1.004 103 T CB 1.716 70.773 68.868 0.316 0.000 1.159 103 T HN 0.715 nan 8.240 nan 0.000 0.499 104 W N -0.300 121.038 121.300 0.064 0.000 3.066 104 W HA 0.613 5.274 4.660 0.000 0.000 0.330 104 W C -1.491 175.061 176.519 0.055 0.000 1.253 104 W CA -1.192 56.188 57.345 0.060 0.000 1.187 104 W CB -0.339 29.158 29.460 0.062 0.000 1.434 104 W HN 0.617 nan 8.180 nan 0.000 0.572 105 D N 1.247 121.801 120.400 0.258 0.000 2.362 105 D HA 0.495 5.135 4.640 0.000 0.000 0.242 105 D C -0.211 176.151 176.300 0.104 0.000 1.132 105 D CA 0.752 54.831 54.000 0.131 0.000 0.907 105 D CB 1.212 42.091 40.800 0.132 0.000 1.195 105 D HN 0.533 nan 8.370 nan 0.000 0.429 106 S N 1.320 117.036 115.700 0.027 0.000 2.541 106 S HA 0.698 5.168 4.470 0.000 0.000 0.271 106 S C -2.441 172.185 174.600 0.043 0.000 1.133 106 S CA -0.959 57.260 58.200 0.032 0.000 0.876 106 S CB 1.938 65.093 63.200 -0.076 0.000 1.105 106 S HN 0.166 nan 8.310 nan 0.000 0.470 107 P HA 0.432 nan 4.420 nan 0.000 0.236 107 P C -0.814 176.517 177.300 0.051 0.000 1.160 107 P CA 0.034 63.177 63.100 0.071 0.000 0.688 107 P CB 0.277 32.042 31.700 0.109 0.000 1.193 108 K N 0.861 121.302 120.400 0.069 0.000 2.270 108 K HA 0.213 4.533 4.320 0.000 0.000 0.255 108 K C -0.314 176.316 176.600 0.049 0.000 0.936 108 K CA -0.580 55.734 56.287 0.045 0.000 0.809 108 K CB 1.879 34.403 32.500 0.039 0.000 1.131 108 K HN 0.328 nan 8.250 nan 0.000 0.427 109 E N 3.897 124.112 120.200 0.025 0.000 2.493 109 E HA -0.099 4.251 4.350 0.000 0.000 0.255 109 E C -0.754 175.864 176.600 0.029 0.000 0.999 109 E CA 0.281 56.689 56.400 0.014 0.000 0.934 109 E CB 0.473 30.169 29.700 -0.006 0.000 0.940 109 E HN 0.454 nan 8.360 nan 0.000 0.473 110 Q N 3.299 123.124 119.800 0.042 0.000 2.458 110 Q HA 0.583 4.923 4.340 0.000 0.000 0.282 110 Q C -0.675 175.368 176.000 0.071 0.000 1.106 110 Q CA -1.057 54.783 55.803 0.061 0.000 0.814 110 Q CB 1.461 30.244 28.738 0.076 0.000 1.425 110 Q HN 0.598 nan 8.270 nan 0.000 0.437 111 I N 2.650 123.262 120.570 0.069 0.000 2.339 111 I HA 0.451 4.622 4.170 0.000 0.000 0.290 111 I C -0.665 175.530 176.117 0.130 0.000 0.994 111 I CA -0.794 60.530 61.300 0.039 0.000 1.191 111 I CB 0.687 38.698 38.000 0.019 0.000 1.343 111 I HN 0.637 nan 8.210 nan 0.000 0.458 112 F N 3.523 123.516 119.950 0.071 0.000 2.579 112 F HA 0.564 5.091 4.527 0.000 0.000 0.324 112 F C 0.635 176.476 175.800 0.068 0.000 1.058 112 F CA -0.821 57.221 58.000 0.070 0.000 0.944 112 F CB 1.386 40.454 39.000 0.113 0.000 1.245 112 F HN 0.280 nan 8.300 nan 0.000 0.477 113 E N 1.411 121.924 120.200 0.523 0.000 2.072 113 E HA 0.019 4.369 4.350 0.000 0.000 0.191 113 E C 0.189 176.990 176.600 0.334 0.000 0.985 113 E CA 1.626 58.204 56.400 0.296 0.000 0.801 113 E CB -0.141 29.625 29.700 0.111 0.000 0.750 113 E HN 0.683 nan 8.360 nan 0.000 0.452 114 M N -2.424 117.418 119.600 0.403 0.000 7.319 114 M HA -0.137 4.343 4.480 0.000 0.000 0.156 114 M C -2.834 173.481 176.300 0.026 0.000 0.480 114 M CA -0.007 55.447 55.300 0.257 0.000 1.311 114 M CB -0.447 32.330 32.600 0.296 0.000 0.421 114 M HN -0.143 nan 8.290 nan 0.000 0.210 115 P HA 0.544 nan 4.420 nan 0.000 0.281 115 P C -0.439 176.882 177.300 0.035 0.000 1.249 115 P CA 1.622 64.713 63.100 -0.015 0.000 0.810 115 P CB 0.965 32.628 31.700 -0.061 0.000 1.008 116 T N -1.867 112.712 114.554 0.041 0.000 5.393 116 T HA -0.088 4.262 4.350 0.000 0.000 0.267 116 T C 0.458 175.233 174.700 0.126 0.000 2.207 116 T CA 0.240 62.387 62.100 0.079 0.000 3.771 116 T CB -2.682 66.242 68.868 0.093 0.000 0.494 116 T HN 1.172 nan 8.240 nan 0.000 1.125 117 G N -0.639 108.229 108.800 0.114 0.000 2.850 117 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 117 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 117 G C 0.098 175.100 174.900 0.169 0.000 1.164 117 G CA -0.037 45.126 45.100 0.106 0.000 0.826 117 G HN 2.125 nan 8.290 nan 0.000 0.586 118 G N 0.085 108.963 108.800 0.130 0.000 2.416 118 G HA2 1.019 4.979 3.960 0.000 0.000 0.324 118 G HA3 1.019 4.979 3.960 0.000 0.000 0.324 118 G C 0.310 175.305 174.900 0.158 0.000 1.194 118 G CA 1.335 46.544 45.100 0.182 0.000 0.922 118 G HN 2.771 nan 8.290 nan 0.000 0.467 119 A N -0.026 122.983 122.820 0.315 0.000 2.435 119 A HA 0.526 4.846 4.320 0.000 0.000 0.686 119 A C -0.054 177.543 177.584 0.022 0.000 0.138 119 A CA 0.049 52.181 52.037 0.159 0.000 0.024 119 A CB -0.900 18.169 19.000 0.115 0.000 3.974 119 A HN 2.851 nan 8.150 nan 0.000 0.548 120 A N -0.047 122.676 122.820 -0.161 0.000 2.599 120 A HA 0.960 5.280 4.320 0.000 0.000 0.290 120 A C -0.550 176.848 177.584 -0.310 0.000 1.101 120 A CA 0.039 51.923 52.037 -0.254 0.000 0.674 120 A CB 0.739 19.492 19.000 -0.412 0.000 1.277 120 A HN 2.476 nan 8.150 nan 0.000 0.419 121 I N -1.398 119.045 120.570 -0.211 0.000 2.466 121 I HA 0.497 4.667 4.170 0.000 0.000 0.289 121 I C 0.745 176.789 176.117 -0.123 0.000 1.026 121 I CA -0.991 60.221 61.300 -0.146 0.000 1.078 121 I CB 1.936 39.895 38.000 -0.069 0.000 1.249 121 I HN 0.840 nan 8.210 nan 0.000 0.429 122 M N 4.119 123.668 119.600 -0.085 0.000 2.073 122 M HA 0.067 4.547 4.480 0.000 0.000 0.259 122 M C 1.816 178.037 176.300 -0.131 0.000 1.079 122 M CA 1.406 56.637 55.300 -0.115 0.000 1.131 122 M CB -0.538 31.981 32.600 -0.135 0.000 1.316 122 M HN 0.954 nan 8.290 nan 0.000 0.415 123 R N 0.418 120.861 120.500 -0.095 0.000 1.193 123 R HA -0.225 4.115 4.340 0.000 0.000 0.018 123 R C -0.219 176.029 176.300 -0.086 0.000 0.960 123 R CA 2.062 58.119 56.100 -0.073 0.000 1.987 123 R CB -0.711 29.555 30.300 -0.057 0.000 0.132 123 R HN 0.631 nan 8.270 nan 0.000 0.732 124 E N -1.575 118.558 120.200 -0.113 0.000 2.231 124 E HA 0.309 4.660 4.350 0.000 0.000 0.268 124 E C -1.601 174.943 176.600 -0.093 0.000 1.603 124 E CA 0.387 56.719 56.400 -0.113 0.000 1.099 124 E CB -0.122 29.536 29.700 -0.071 0.000 1.513 124 E HN 0.574 nan 8.360 nan 0.000 0.477 125 G N 1.225 109.983 108.800 -0.071 0.000 2.643 125 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 125 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 125 G C -2.021 172.862 174.900 -0.029 0.000 1.387 125 G CA -1.028 44.033 45.100 -0.066 0.000 0.982 125 G HN 0.181 nan 8.290 nan 0.000 0.501 126 P HA 0.001 nan 4.420 nan 0.000 0.217 126 P C 0.644 177.919 177.300 -0.042 0.000 1.154 126 P CA 0.174 63.273 63.100 -0.001 0.000 0.841 126 P CB 0.304 32.018 31.700 0.024 0.000 0.788 127 N N -0.643 117.992 118.700 -0.108 0.000 2.726 127 N HA -0.169 4.571 4.740 0.000 0.000 0.253 127 N C -0.757 174.706 175.510 -0.079 0.000 1.059 127 N CA 0.320 53.215 53.050 -0.258 0.000 0.701 127 N CB -1.567 36.578 38.487 -0.570 0.000 0.899 127 N HN 0.264 nan 8.380 nan 0.000 0.548 128 L N 1.713 122.969 121.223 0.054 0.000 2.594 128 L HA 0.430 4.770 4.340 0.000 0.000 0.245 128 L C -0.253 176.724 176.870 0.178 0.000 1.460 128 L CA -0.789 54.153 54.840 0.170 0.000 0.865 128 L CB 0.289 42.427 42.059 0.133 0.000 1.131 128 L HN 0.257 nan 8.230 nan 0.000 0.506 129 L N 2.824 124.190 121.223 0.239 0.000 2.417 129 L HA 0.361 4.702 4.340 0.000 0.000 0.268 129 L C -0.157 176.838 176.870 0.207 0.000 1.158 129 L CA 0.312 55.278 54.840 0.209 0.000 0.819 129 L CB 0.692 42.891 42.059 0.232 0.000 1.112 129 L HN 0.525 nan 8.230 nan 0.000 0.458 130 K N 4.566 125.075 120.400 0.182 0.000 2.221 130 K HA 0.665 4.985 4.320 0.000 0.000 0.258 130 K C -1.556 175.134 176.600 0.150 0.000 0.944 130 K CA -0.742 55.676 56.287 0.219 0.000 0.823 130 K CB 1.612 34.305 32.500 0.322 0.000 1.113 130 K HN 0.607 nan 8.250 nan 0.000 0.431 131 L N 3.011 124.312 121.223 0.130 0.000 2.381 131 L HA 0.355 4.695 4.340 0.000 0.000 0.274 131 L C 1.150 178.012 176.870 -0.015 0.000 0.988 131 L CA -0.596 54.262 54.840 0.031 0.000 0.824 131 L CB 1.912 43.962 42.059 -0.015 0.000 1.263 131 L HN 1.105 nan 8.230 nan 0.000 0.410 132 A N 3.392 126.141 122.820 -0.117 0.000 1.698 132 A HA -0.284 4.036 4.320 0.000 0.000 0.315 132 A C 0.843 178.244 177.584 -0.305 0.000 3.574 132 A CA 2.120 54.032 52.037 -0.209 0.000 0.952 132 A CB -0.357 18.549 19.000 -0.157 0.000 0.759 132 A HN 0.673 nan 8.150 nan 0.000 0.516 133 R N -2.864 117.501 120.500 -0.225 0.000 2.707 133 R HA 0.536 4.876 4.340 0.000 0.000 0.272 133 R C 0.561 176.824 176.300 -0.062 0.000 1.011 133 R CA -0.100 55.832 56.100 -0.279 0.000 0.893 133 R CB 0.966 31.104 30.300 -0.270 0.000 1.233 133 R HN 0.401 nan 8.270 nan 0.000 0.464 134 K N 1.108 121.587 120.400 0.132 0.000 2.281 134 K HA -0.198 4.122 4.320 0.000 0.000 0.203 134 K C 0.819 177.342 176.600 -0.128 0.000 1.046 134 K CA 1.953 58.309 56.287 0.115 0.000 0.938 134 K CB 0.180 32.880 32.500 0.334 0.000 0.737 134 K HN 0.621 nan 8.250 nan 0.000 0.458 135 E N 1.276 121.433 120.200 -0.072 0.000 2.153 135 E HA -0.241 4.109 4.350 0.000 0.000 0.194 135 E C 1.921 178.430 176.600 -0.151 0.000 0.988 135 E CA 0.957 57.303 56.400 -0.090 0.000 0.811 135 E CB -0.177 29.488 29.700 -0.059 0.000 0.746 135 E HN 0.369 nan 8.360 nan 0.000 0.466 136 Q N 0.388 120.088 119.800 -0.167 0.000 2.083 136 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 136 Q C 2.400 178.243 176.000 -0.261 0.000 0.969 136 Q CA 1.724 57.420 55.803 -0.177 0.000 0.838 136 Q CB -0.138 28.518 28.738 -0.137 0.000 0.900 136 Q HN 0.402 nan 8.270 nan 0.000 0.436 137 C N 0.368 119.423 119.300 -0.409 0.000 2.436 137 C HA -0.127 4.333 4.460 0.000 0.000 0.277 137 C C 2.487 177.191 174.990 -0.478 0.000 1.241 137 C CA 0.324 59.015 59.018 -0.544 0.000 1.721 137 C CB -1.126 26.002 27.740 -1.021 0.000 2.043 137 C HN 0.511 nan 8.230 nan 0.000 0.472 138 L N 1.133 122.021 121.223 -0.558 0.000 2.127 138 L HA -0.152 4.188 4.340 0.000 0.000 0.211 138 L C 2.750 179.566 176.870 -0.091 0.000 1.089 138 L CA 1.499 56.244 54.840 -0.159 0.000 0.757 138 L CB -0.438 41.607 42.059 -0.023 0.000 0.899 138 L HN 0.379 nan 8.230 nan 0.000 0.434 139 A N -0.043 122.682 122.820 -0.159 0.000 1.877 139 A HA -0.119 4.201 4.320 0.000 0.000 0.216 139 A C 1.126 178.618 177.584 -0.152 0.000 1.186 139 A CA 1.085 53.048 52.037 -0.124 0.000 0.620 139 A CB -0.821 18.105 19.000 -0.124 0.000 0.822 139 A HN 0.365 nan 8.150 nan 0.000 0.443 140 L N -2.052 119.039 121.223 -0.219 0.000 2.467 140 L HA 0.577 4.917 4.340 0.000 0.000 0.270 140 L C 0.880 177.610 176.870 -0.232 0.000 1.205 140 L CA 1.051 55.713 54.840 -0.297 0.000 0.828 140 L CB 0.308 42.092 42.059 -0.458 0.000 1.101 140 L HN 0.966 nan 8.230 nan 0.000 0.479 141 G N 1.414 110.034 108.800 -0.299 0.000 2.882 141 G HA2 -0.311 3.649 3.960 0.000 0.000 0.198 141 G HA3 -0.311 3.649 3.960 0.000 0.000 0.198 141 G C 0.867 175.635 174.900 -0.221 0.000 1.977 141 G CA 0.671 45.622 45.100 -0.250 0.000 1.541 141 G HN 1.025 nan 8.290 nan 0.000 0.567 142 T N 0.833 115.337 114.554 -0.085 0.000 2.635 142 T HA -0.150 4.200 4.350 0.000 0.000 0.267 142 T C 2.319 176.917 174.700 -0.169 0.000 1.040 142 T CA 2.397 64.442 62.100 -0.092 0.000 1.156 142 T CB -0.289 68.546 68.868 -0.056 0.000 0.863 142 T HN 0.390 nan 8.240 nan 0.000 0.430 143 R N -0.038 120.339 120.500 -0.204 0.000 2.096 143 R HA -0.018 4.322 4.340 0.000 0.000 0.240 143 R C 2.539 178.661 176.300 -0.296 0.000 1.139 143 R CA 1.565 57.525 56.100 -0.232 0.000 0.952 143 R CB -0.549 29.582 30.300 -0.281 0.000 0.854 143 R HN 0.435 nan 8.270 nan 0.000 0.436 144 L N -0.298 120.674 121.223 -0.419 0.000 2.551 144 L HA -0.045 4.295 4.340 0.000 0.000 0.228 144 L C 1.555 178.168 176.870 -0.427 0.000 1.153 144 L CA 0.715 55.248 54.840 -0.512 0.000 0.851 144 L CB -0.023 41.601 42.059 -0.726 0.000 0.959 144 L HN 0.092 nan 8.230 nan 0.000 0.451 145 R N -0.052 120.245 120.500 -0.338 0.000 2.795 145 R HA 0.233 4.573 4.340 0.000 0.000 0.320 145 R C -0.910 175.328 176.300 -0.104 0.000 1.223 145 R CA -0.052 55.930 56.100 -0.196 0.000 1.305 145 R CB 0.649 30.838 30.300 -0.186 0.000 1.318 145 R HN -0.004 nan 8.270 nan 0.000 0.636 146 S N 0.756 116.387 115.700 -0.116 0.000 2.502 146 S HA 0.252 4.722 4.470 0.000 0.000 0.304 146 S C -0.290 174.241 174.600 -0.116 0.000 1.097 146 S CA -0.913 57.252 58.200 -0.058 0.000 1.045 146 S CB 1.751 64.923 63.200 -0.048 0.000 1.019 146 S HN 0.480 nan 8.310 nan 0.000 0.481 147 K N 1.315 121.672 120.400 -0.071 0.000 3.446 147 K HA -0.271 4.049 4.320 0.000 0.000 0.312 147 K C 0.013 176.003 176.600 -1.016 0.000 1.329 147 K CA 1.307 57.303 56.287 -0.484 0.000 0.935 147 K CB -3.087 29.114 32.500 -0.497 0.000 1.281 147 K HN 1.201 nan 8.250 nan 0.000 0.457 148 Y N -2.273 118.000 120.300 -0.046 0.000 2.502 148 Y HA -0.268 4.282 4.550 0.000 0.000 0.047 148 Y C -0.407 175.483 175.900 -0.017 0.000 1.698 148 Y CA 0.084 58.162 58.100 -0.036 0.000 1.422 148 Y CB -0.868 37.585 38.460 -0.011 0.000 2.067 148 Y HN 0.947 nan 8.280 nan 0.000 0.253 149 K N -0.324 120.291 120.400 0.359 0.000 10.012 149 K HA 0.160 4.480 4.320 0.000 0.000 0.942 149 K C -2.137 174.522 176.600 0.098 0.000 2.417 149 K CA 0.008 56.418 56.287 0.205 0.000 1.482 149 K CB -1.313 31.320 32.500 0.222 0.000 1.762 149 K HN 0.992 nan 8.250 nan 0.000 0.414 150 I N 2.150 122.771 120.570 0.086 0.000 2.474 150 I HA 0.497 4.667 4.170 0.000 0.000 0.294 150 I C -0.587 175.595 176.117 0.107 0.000 1.005 150 I CA -0.745 60.603 61.300 0.081 0.000 1.113 150 I CB 1.627 39.642 38.000 0.025 0.000 1.289 150 I HN 0.653 nan 8.210 nan 0.000 0.436 151 K N 5.732 126.224 120.400 0.154 0.000 2.126 151 K HA -0.051 4.269 4.320 0.000 0.000 1.039 151 K C -1.891 174.895 176.600 0.310 0.000 0.889 151 K CA -0.145 56.246 56.287 0.174 0.000 0.923 151 K CB -0.860 31.729 32.500 0.148 0.000 3.423 151 K HN 0.678 nan 8.250 nan 0.000 0.118 152 Y N -0.441 119.824 120.300 -0.058 0.000 2.433 152 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 152 Y C -0.551 175.177 175.900 -0.286 0.000 1.026 152 Y CA -1.171 56.864 58.100 -0.108 0.000 1.037 152 Y CB 1.350 39.707 38.460 -0.171 0.000 1.245 152 Y HN 0.276 nan 8.280 nan 0.000 0.443 153 Q N 4.243 123.900 119.800 -0.238 0.000 2.312 153 Q HA 0.580 4.920 4.340 0.000 0.000 0.263 153 Q C -1.581 174.192 176.000 -0.379 0.000 0.995 153 Q CA -0.790 54.694 55.803 -0.531 0.000 0.853 153 Q CB 3.007 31.520 28.738 -0.375 0.000 1.300 153 Q HN 0.815 nan 8.270 nan 0.000 0.448 154 F N 0.180 119.788 119.950 -0.569 0.000 2.539 154 F HA 0.627 5.154 4.527 0.000 0.000 0.318 154 F C -1.810 173.779 175.800 -0.353 0.000 1.135 154 F CA -0.947 56.848 58.000 -0.342 0.000 0.915 154 F CB 0.909 39.822 39.000 -0.145 0.000 1.176 154 F HN 0.316 nan 8.300 nan 0.000 0.440 155 Y N 2.125 122.460 120.300 0.058 0.000 2.587 155 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 155 Y C -0.314 175.562 175.900 -0.040 0.000 1.065 155 Y CA -1.283 56.751 58.100 -0.111 0.000 1.126 155 Y CB 1.738 40.112 38.460 -0.142 0.000 1.279 155 Y HN 0.751 nan 8.280 nan 0.000 0.489 156 R N 1.436 121.953 120.500 0.029 0.000 2.437 156 R HA 0.724 5.064 4.340 0.000 0.000 0.310 156 R C -2.068 174.285 176.300 0.088 0.000 0.955 156 R CA -0.489 55.550 56.100 -0.101 0.000 0.851 156 R CB 1.328 31.415 30.300 -0.355 0.000 1.161 156 R HN 0.604 nan 8.270 nan 0.000 0.446 157 V N 5.351 125.423 119.914 0.264 0.000 2.612 157 V HA 0.457 4.577 4.120 0.000 0.000 0.301 157 V C -0.185 176.275 176.094 0.611 0.000 1.046 157 V CA -0.462 62.018 62.300 0.299 0.000 0.946 157 V CB 1.497 33.435 31.823 0.192 0.000 1.003 157 V HN 0.600 nan 8.190 nan 0.000 0.459 158 F N 3.718 123.772 119.950 0.173 0.000 2.294 158 F HA 0.563 5.091 4.527 0.000 0.000 0.319 158 F C -1.898 174.022 175.800 0.201 0.000 1.107 158 F CA -2.465 55.655 58.000 0.200 0.000 1.094 158 F CB -0.047 39.026 39.000 0.122 0.000 1.508 158 F HN 0.275 nan 8.300 nan 0.000 0.506 159 P HA 0.137 nan 4.420 nan 0.000 0.279 159 P C -0.468 177.018 177.300 0.311 0.000 1.239 159 P CA -0.025 63.227 63.100 0.254 0.000 0.789 159 P CB 0.566 32.380 31.700 0.189 0.000 0.933 160 N N 1.157 119.971 118.700 0.190 0.000 2.815 160 N HA -0.153 4.587 4.740 0.000 0.000 0.248 160 N C 0.843 176.389 175.510 0.061 0.000 1.110 160 N CA 1.525 54.670 53.050 0.159 0.000 0.699 160 N CB -1.737 36.884 38.487 0.223 0.000 1.040 160 N HN 0.935 nan 8.380 nan 0.000 0.555 161 G N 0.534 109.322 108.800 -0.019 0.000 2.611 161 G HA2 -0.351 3.609 3.960 0.000 0.000 0.301 161 G HA3 -0.351 3.609 3.960 0.000 0.000 0.301 161 G C -0.304 174.282 174.900 -0.523 0.000 1.233 161 G CA 0.914 45.912 45.100 -0.169 0.000 0.993 161 G HN 0.846 nan 8.290 nan 0.000 0.553 162 E N -0.880 119.059 120.200 -0.434 0.000 2.166 162 E HA 0.645 4.995 4.350 0.000 0.000 0.275 162 E C -0.677 175.654 176.600 -0.449 0.000 0.941 162 E CA -0.747 55.383 56.400 -0.450 0.000 0.784 162 E CB 1.774 31.405 29.700 -0.115 0.000 1.115 162 E HN 1.053 nan 8.360 nan 0.000 0.399 163 V N 3.033 122.700 119.914 -0.413 0.000 3.062 163 V HA 0.082 4.202 4.120 0.000 0.000 0.261 163 V C -1.448 174.700 176.094 0.090 0.000 1.772 163 V CA -0.749 61.512 62.300 -0.066 0.000 0.967 163 V CB 1.887 33.697 31.823 -0.021 0.000 1.331 163 V HN 0.991 nan 8.190 nan 0.000 0.459 164 Q N 0.896 120.758 119.800 0.104 0.000 2.408 164 Q HA -0.170 4.170 4.340 0.000 0.000 0.284 164 Q C -1.160 174.927 176.000 0.145 0.000 1.345 164 Q CA 0.311 56.193 55.803 0.131 0.000 0.713 164 Q CB -1.437 27.414 28.738 0.187 0.000 1.122 164 Q HN 0.717 nan 8.270 nan 0.000 0.394 165 Y N 0.975 121.262 120.300 -0.021 0.000 2.452 165 Y HA 0.279 4.829 4.550 0.000 0.000 0.348 165 Y C 1.030 176.919 175.900 -0.019 0.000 0.985 165 Y CA -0.276 57.819 58.100 -0.008 0.000 1.214 165 Y CB 0.509 38.964 38.460 -0.008 0.000 1.136 165 Y HN 0.374 nan 8.280 nan 0.000 0.523 166 L N 2.660 123.849 121.223 -0.056 0.000 2.071 166 L HA -0.119 4.221 4.340 0.000 0.000 0.201 166 L C 1.502 178.196 176.870 -0.294 0.000 1.076 166 L CA 1.133 55.878 54.840 -0.158 0.000 0.755 166 L CB -0.184 41.755 42.059 -0.200 0.000 0.915 166 L HN 0.676 nan 8.230 nan 0.000 0.445 167 H N -0.986 117.778 119.070 -0.512 0.000 2.575 167 H HA 0.050 4.606 4.556 0.000 0.000 0.267 167 H C -1.079 174.060 175.328 -0.316 0.000 0.966 167 H CA -0.400 55.323 56.048 -0.541 0.000 1.165 167 H CB 0.286 29.545 29.762 -0.838 0.000 1.433 167 H HN 0.105 nan 8.280 nan 0.000 0.544 168 P HA -0.149 nan 4.420 nan 0.000 0.215 168 P C 1.317 178.679 177.300 0.104 0.000 1.157 168 P CA 1.336 64.492 63.100 0.094 0.000 0.863 168 P CB 0.171 32.021 31.700 0.251 0.000 0.787 169 K N -0.693 119.755 120.400 0.079 0.000 1.987 169 K HA -0.120 4.200 4.320 0.000 0.000 0.216 169 K C 0.006 176.627 176.600 0.034 0.000 1.051 169 K CA 1.336 57.669 56.287 0.077 0.000 0.942 169 K CB -0.374 32.149 32.500 0.038 0.000 0.722 169 K HN 0.157 nan 8.250 nan 0.000 0.444 170 D N -1.128 119.272 120.400 -0.001 0.000 2.696 170 D HA 0.352 4.992 4.640 0.000 0.000 0.251 170 D C -0.266 176.034 176.300 -0.001 0.000 1.188 170 D CA 0.535 54.536 54.000 0.002 0.000 0.876 170 D CB 1.667 42.463 40.800 -0.006 0.000 1.334 170 D HN 0.427 nan 8.370 nan 0.000 0.540 171 G N 0.487 109.301 108.800 0.023 0.000 2.752 171 G HA2 -0.005 3.955 3.960 0.000 0.000 0.234 171 G HA3 -0.005 3.955 3.960 0.000 0.000 0.234 171 G C -0.734 174.197 174.900 0.052 0.000 1.367 171 G CA -0.210 44.912 45.100 0.038 0.000 0.879 171 G HN 0.632 nan 8.290 nan 0.000 0.563 172 V N -0.909 119.064 119.914 0.099 0.000 3.216 172 V HA 0.760 4.881 4.120 0.000 0.000 0.302 172 V C -0.198 176.033 176.094 0.228 0.000 1.286 172 V CA 0.774 63.152 62.300 0.130 0.000 1.048 172 V CB 2.073 34.153 31.823 0.429 0.000 1.081 172 V HN 2.305 nan 8.190 nan 0.000 0.442 173 Y N 1.651 121.949 120.300 -0.003 0.000 4.093 173 Y HA -0.068 4.482 4.550 0.000 0.000 0.253 173 Y C -2.710 173.192 175.900 0.002 0.000 1.833 173 Y CA -0.841 57.275 58.100 0.027 0.000 2.057 173 Y CB -1.025 37.468 38.460 0.054 0.000 1.725 173 Y HN 0.533 nan 8.280 nan 0.000 0.665 174 P HA 0.131 nan 4.420 nan 0.000 0.265 174 P C 0.134 177.281 177.300 -0.256 0.000 1.193 174 P CA 1.785 64.760 63.100 -0.207 0.000 0.765 174 P CB 0.781 32.373 31.700 -0.180 0.000 0.823 175 E N -0.103 120.007 120.200 -0.149 0.000 3.125 175 E HA -0.186 4.164 4.350 0.000 0.000 0.321 175 E C -0.812 175.800 176.600 0.020 0.000 0.895 175 E CA 0.359 56.698 56.400 -0.100 0.000 1.078 175 E CB -2.185 27.402 29.700 -0.189 0.000 1.515 175 E HN 0.600 nan 8.360 nan 0.000 0.398 176 K N 0.212 120.628 120.400 0.027 0.000 2.480 176 K HA 0.712 5.033 4.320 0.000 0.000 0.258 176 K C -1.463 175.149 176.600 0.021 0.000 0.990 176 K CA -0.419 55.900 56.287 0.054 0.000 0.857 176 K CB 2.807 35.359 32.500 0.087 0.000 1.384 176 K HN 0.407 nan 8.250 nan 0.000 0.446 177 V N 3.260 123.187 119.914 0.021 0.000 2.357 177 V HA 0.364 4.484 4.120 0.000 0.000 0.284 177 V C -0.687 175.414 176.094 0.013 0.000 1.018 177 V CA -0.378 61.928 62.300 0.010 0.000 0.841 177 V CB 1.063 32.890 31.823 0.008 0.000 0.991 177 V HN 0.956 nan 8.190 nan 0.000 0.437 178 N N 4.704 123.409 118.700 0.008 0.000 2.278 178 N HA 0.450 5.190 4.740 0.000 0.000 0.181 178 N C 0.348 175.858 175.510 -0.001 0.000 1.023 178 N CA 1.212 54.265 53.050 0.004 0.000 0.862 178 N CB 0.321 38.810 38.487 0.004 0.000 1.003 178 N HN 0.933 nan 8.380 nan 0.000 0.431 179 A N -1.819 120.998 122.820 -0.005 0.000 2.564 179 A HA 0.697 5.017 4.320 0.000 0.000 0.288 179 A C 0.945 178.521 177.584 -0.013 0.000 1.164 179 A CA -0.234 51.798 52.037 -0.008 0.000 0.712 179 A CB 0.588 19.582 19.000 -0.009 0.000 1.303 179 A HN 0.145 nan 8.150 nan 0.000 0.418 180 G N -1.169 107.624 108.800 -0.012 0.000 2.426 180 G HA2 0.218 4.179 3.960 0.000 0.000 0.214 180 G HA3 0.218 4.179 3.960 0.000 0.000 0.214 180 G C 1.005 175.894 174.900 -0.018 0.000 1.156 180 G CA 0.966 46.057 45.100 -0.014 0.000 0.802 180 G HN 0.963 nan 8.290 nan 0.000 0.534 181 R N -2.497 117.993 120.500 -0.017 0.000 2.299 181 R HA -0.179 4.162 4.340 0.000 0.000 0.153 181 R C 0.400 176.691 176.300 -0.016 0.000 0.885 181 R CA 2.129 58.218 56.100 -0.019 0.000 1.883 181 R CB -1.034 29.250 30.300 -0.027 0.000 0.864 181 R HN 0.450 nan 8.270 nan 0.000 0.666 182 Q N -2.309 117.481 119.800 -0.016 0.000 2.648 182 Q HA 0.462 4.802 4.340 0.000 0.000 0.300 182 Q C 0.675 176.664 176.000 -0.018 0.000 0.954 182 Q CA 0.424 56.216 55.803 -0.019 0.000 0.757 182 Q CB 1.600 30.323 28.738 -0.025 0.000 1.482 182 Q HN 0.355 nan 8.270 nan 0.000 0.437 183 G N -0.497 108.290 108.800 -0.021 0.000 2.674 183 G HA2 -0.393 3.567 3.960 0.000 0.000 0.236 183 G HA3 -0.393 3.567 3.960 0.000 0.000 0.236 183 G C 0.569 175.452 174.900 -0.028 0.000 1.178 183 G CA 1.326 46.411 45.100 -0.025 0.000 0.721 183 G HN 1.221 nan 8.290 nan 0.000 0.515 184 V N -1.412 118.489 119.914 -0.023 0.000 0.691 184 V HA 0.121 4.241 4.120 0.000 0.000 0.092 184 V C 1.227 177.304 176.094 -0.029 0.000 0.773 184 V CA 2.257 64.542 62.300 -0.025 0.000 3.098 184 V CB -1.287 30.518 31.823 -0.030 0.000 0.184 184 V HN 2.605 nan 8.190 nan 0.000 0.073 185 G N -1.334 107.444 108.800 -0.037 0.000 2.657 185 G HA2 0.656 4.616 3.960 0.000 0.000 0.303 185 G HA3 0.656 4.616 3.960 0.000 0.000 0.303 185 G C -0.796 174.065 174.900 -0.064 0.000 1.457 185 G CA 0.686 45.755 45.100 -0.050 0.000 0.982 185 G HN 1.072 nan 8.290 nan 0.000 0.583 186 Q N 0.371 120.111 119.800 -0.099 0.000 7.868 186 Q HA -0.122 4.218 4.340 0.000 0.000 0.365 186 Q C 1.251 177.111 176.000 -0.234 0.000 0.943 186 Q CA 0.379 56.110 55.803 -0.119 0.000 0.542 186 Q CB -0.862 27.828 28.738 -0.079 0.000 0.210 186 Q HN 0.941 nan 8.270 nan 0.000 0.891 187 N N -0.777 117.720 118.700 -0.338 0.000 1.222 187 N HA -0.319 4.421 4.740 0.000 0.000 0.134 187 N C 0.346 175.439 175.510 -0.695 0.000 0.787 187 N CA 1.882 54.465 53.050 -0.780 0.000 0.929 187 N CB -1.491 36.253 38.487 -1.238 0.000 1.170 187 N HN 0.066 nan 8.380 nan 0.000 0.541 188 F N 1.656 121.644 119.950 0.062 0.000 2.187 188 F HA 0.155 4.682 4.527 0.000 0.000 0.295 188 F C 1.659 177.479 175.800 0.032 0.000 1.091 188 F CA 1.073 59.103 58.000 0.050 0.000 1.308 188 F CB -0.490 38.550 39.000 0.067 0.000 1.030 188 F HN 0.367 nan 8.300 nan 0.000 0.487 189 R N -0.368 120.175 120.500 0.071 0.000 2.807 189 R HA 0.683 5.023 4.340 0.000 0.000 0.276 189 R C -0.654 175.638 176.300 -0.012 0.000 0.979 189 R CA -0.774 55.354 56.100 0.048 0.000 0.928 189 R CB 1.471 31.817 30.300 0.077 0.000 1.191 189 R HN -0.142 nan 8.270 nan 0.000 0.471 190 S N 1.296 116.994 115.700 -0.003 0.000 2.632 190 S HA 0.153 4.623 4.470 0.000 0.000 0.267 190 S C 1.453 176.047 174.600 -0.009 0.000 1.276 190 S CA -0.748 57.445 58.200 -0.012 0.000 0.998 190 S CB 0.570 63.766 63.200 -0.007 0.000 0.953 190 S HN 0.580 nan 8.310 nan 0.000 0.547 191 I N 1.376 121.938 120.570 -0.013 0.000 2.335 191 I HA -0.058 4.112 4.170 0.000 0.000 0.251 191 I C 1.764 177.877 176.117 -0.006 0.000 1.129 191 I CA 0.785 62.078 61.300 -0.012 0.000 1.402 191 I CB -1.215 36.777 38.000 -0.012 0.000 1.069 191 I HN 0.705 nan 8.210 nan 0.000 0.424 192 G N 0.494 109.291 108.800 -0.003 0.000 2.630 192 G HA2 -0.006 3.954 3.960 0.000 0.000 0.236 192 G HA3 -0.006 3.954 3.960 0.000 0.000 0.236 192 G C 0.197 175.098 174.900 0.001 0.000 1.248 192 G CA -0.510 44.590 45.100 -0.001 0.000 0.844 192 G HN 0.305 nan 8.290 nan 0.000 0.588 193 K N 0.782 121.183 120.400 0.001 0.000 4.568 193 K HA -0.198 4.122 4.320 0.000 0.000 0.264 193 K C 0.473 177.074 176.600 0.002 0.000 0.689 193 K CA 0.599 56.887 56.287 0.001 0.000 0.540 193 K CB -0.556 31.945 32.500 0.002 0.000 2.203 193 K HN 0.623 nan 8.250 nan 0.000 0.385 194 N N 0.025 118.725 118.700 0.001 0.000 3.254 194 N HA -0.023 4.717 4.740 0.000 0.000 0.308 194 N C 0.778 176.287 175.510 -0.002 0.000 1.281 194 N CA 0.005 53.055 53.050 0.000 0.000 1.212 194 N CB 0.274 38.761 38.487 0.001 0.000 1.478 194 N HN 0.178 nan 8.380 nan 0.000 0.548 195 V N -1.439 118.474 119.914 -0.001 0.000 2.548 195 V HA -0.033 4.087 4.120 0.000 0.000 0.249 195 V C 0.887 176.979 176.094 -0.004 0.000 1.055 195 V CA 0.738 63.037 62.300 -0.002 0.000 1.065 195 V CB -1.264 30.558 31.823 -0.002 0.000 0.681 195 V HN 0.470 nan 8.190 nan 0.000 0.462 196 S N 2.101 117.799 115.700 -0.003 0.000 2.525 196 S HA 0.354 4.824 4.470 0.000 0.000 0.285 196 S C -1.963 172.631 174.600 -0.010 0.000 1.283 196 S CA -0.801 57.396 58.200 -0.006 0.000 1.072 196 S CB 0.060 63.258 63.200 -0.004 0.000 0.867 196 S HN 0.488 nan 8.310 nan 0.000 0.492 197 P HA 0.309 nan 4.420 nan 0.000 0.277 197 P C 0.332 177.613 177.300 -0.032 0.000 1.276 197 P CA -0.934 62.156 63.100 -0.018 0.000 0.788 197 P CB 0.288 31.979 31.700 -0.015 0.000 1.114 198 I N -2.227 118.319 120.570 -0.040 0.000 2.836 198 I HA 0.145 4.315 4.170 0.000 0.000 0.285 198 I C 0.271 176.350 176.117 -0.064 0.000 1.174 198 I CA 0.322 61.579 61.300 -0.073 0.000 1.405 198 I CB 0.525 38.485 38.000 -0.066 0.000 1.385 198 I HN 0.300 nan 8.210 nan 0.000 0.594 199 E N 3.965 124.107 120.200 -0.096 0.000 3.158 199 E HA 0.335 4.685 4.350 0.000 0.000 0.260 199 E C -0.456 176.114 176.600 -0.051 0.000 0.630 199 E CA -0.692 55.667 56.400 -0.068 0.000 1.795 199 E CB 0.401 30.057 29.700 -0.074 0.000 1.938 199 E HN 0.686 nan 8.360 nan 0.000 0.442 200 V N 0.819 120.711 119.914 -0.037 0.000 2.814 200 V HA -0.051 4.069 4.120 0.000 0.000 0.307 200 V C -0.321 175.794 176.094 0.034 0.000 1.089 200 V CA -0.346 61.952 62.300 -0.004 0.000 1.212 200 V CB 0.210 32.029 31.823 -0.006 0.000 0.912 200 V HN 0.462 nan 8.190 nan 0.000 0.497 201 K N 6.498 126.931 120.400 0.054 0.000 3.216 201 K HA 0.394 4.714 4.320 0.000 0.000 0.277 201 K C -0.358 176.382 176.600 0.234 0.000 1.246 201 K CA -0.353 56.002 56.287 0.112 0.000 1.227 201 K CB -1.380 31.169 32.500 0.081 0.000 1.487 201 K HN 1.063 nan 8.250 nan 0.000 0.341 202 F N -0.547 119.423 119.950 0.034 0.000 2.145 202 F HA -0.253 4.274 4.527 -0.000 0.000 0.458 202 F C -1.474 174.345 175.800 0.031 0.000 1.218 202 F CA 0.327 58.361 58.000 0.057 0.000 1.489 202 F CB -1.530 37.507 39.000 0.061 0.000 2.341 202 F HN 0.302 nan 8.300 nan 0.000 0.736 203 T N 5.397 119.880 114.554 -0.118 0.000 2.916 203 T HA 0.622 4.972 4.350 0.000 0.000 0.298 203 T C 0.552 175.168 174.700 -0.141 0.000 1.031 203 T CA -0.144 61.810 62.100 -0.244 0.000 0.993 203 T CB 1.774 70.568 68.868 -0.123 0.000 1.045 203 T HN 0.991 nan 8.240 nan 0.000 0.454 204 G N 2.501 111.200 108.800 -0.168 0.000 3.353 204 G HA2 0.131 4.091 3.960 0.000 0.000 0.247 204 G HA3 0.131 4.091 3.960 0.000 0.000 0.247 204 G C 1.079 175.953 174.900 -0.043 0.000 1.025 204 G CA -0.357 44.708 45.100 -0.059 0.000 1.863 204 G HN 0.616 nan 8.290 nan 0.000 0.635 205 K N -0.158 120.219 120.400 -0.038 0.000 2.308 205 K HA 0.051 4.372 4.320 0.000 0.000 0.197 205 K C 0.542 177.135 176.600 -0.012 0.000 1.049 205 K CA 0.196 56.470 56.287 -0.022 0.000 0.991 205 K CB 0.287 32.772 32.500 -0.025 0.000 0.836 205 K HN 0.532 nan 8.250 nan 0.000 0.500 206 Q N 1.670 121.469 119.800 -0.003 0.000 2.325 206 Q HA 0.353 4.693 4.340 0.000 0.000 0.270 206 Q C -2.621 173.371 176.000 -0.014 0.000 1.020 206 Q CA -2.300 53.496 55.803 -0.012 0.000 0.785 206 Q CB 1.247 29.974 28.738 -0.019 0.000 1.259 206 Q HN -0.239 nan 8.270 nan 0.000 0.452 207 P HA -0.166 nan 4.420 nan 0.000 0.099 207 P C -0.711 176.475 177.300 -0.190 0.000 0.905 207 P CA 1.014 64.043 63.100 -0.118 0.000 0.926 207 P CB -1.025 30.577 31.700 -0.163 0.000 1.620 208 Y N -0.159 120.023 120.300 -0.197 0.000 2.625 208 Y HA 0.100 4.650 4.550 0.000 0.000 0.285 208 Y C 0.067 175.960 175.900 -0.012 0.000 1.168 208 Y CA -0.462 57.544 58.100 -0.156 0.000 1.250 208 Y CB 0.482 38.914 38.460 -0.047 0.000 1.130 208 Y HN -0.106 nan 8.280 nan 0.000 0.526 209 D N 1.366 121.686 120.400 -0.133 0.000 2.749 209 D HA 0.251 4.892 4.640 0.000 0.000 0.338 209 D C -1.132 175.136 176.300 -0.054 0.000 1.236 209 D CA 0.189 54.094 54.000 -0.159 0.000 0.845 209 D CB 0.885 41.644 40.800 -0.069 0.000 1.080 209 D HN 0.180 nan 8.370 nan 0.000 0.497 210 L N 0.000 121.246 121.223 0.038 0.000 2.949 210 L HA 0.000 4.340 4.340 0.000 0.000 0.249 210 L CA 0.000 54.901 54.840 0.101 0.000 0.813 210 L CB 0.000 42.141 42.059 0.136 0.000 0.961 210 L HN 0.000 nan 8.230 nan 0.000 0.502