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 1asv_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SXFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 54 G C 0.000 174.902 174.900 0.003 0.000 0.946 54 G CA 0.000 45.102 45.100 0.004 0.000 0.502 55 L N 1.829 123.055 121.223 0.005 0.000 2.858 55 L HA 0.380 4.721 4.340 0.000 0.000 0.251 55 L C 1.670 178.543 176.870 0.006 0.000 1.149 55 L CA 0.133 54.975 54.840 0.005 0.000 0.955 55 L CB 0.623 42.685 42.059 0.005 0.000 1.289 55 L HN 0.292 nan 8.230 nan 0.000 0.542 56 G N 1.242 110.047 108.800 0.008 0.000 2.750 56 G HA2 0.208 4.168 3.960 0.000 0.000 0.250 56 G HA3 0.208 4.168 3.960 0.000 0.000 0.250 56 G C -2.243 172.663 174.900 0.010 0.000 1.230 56 G CA -0.513 44.594 45.100 0.011 0.000 0.883 56 G HN -0.007 nan 8.290 nan 0.000 0.573 57 P HA 0.141 nan 4.420 nan 0.000 0.268 57 P C -0.027 177.282 177.300 0.013 0.000 1.208 57 P CA -0.058 63.051 63.100 0.015 0.000 0.777 57 P CB 0.442 32.155 31.700 0.021 0.000 0.875 58 L N 1.892 123.121 121.223 0.009 0.000 2.371 58 L HA 0.227 4.567 4.340 0.000 0.000 0.272 58 L C 0.463 177.338 176.870 0.008 0.000 1.124 58 L CA -0.574 54.266 54.840 -0.001 0.000 0.816 58 L CB 0.032 42.085 42.059 -0.009 0.000 1.129 58 L HN 0.328 nan 8.230 nan 0.000 0.448 59 Q N 3.685 123.476 119.800 -0.014 0.000 2.566 59 Q HA 0.522 4.862 4.340 0.000 0.000 0.221 59 Q C -0.828 175.121 176.000 -0.084 0.000 1.195 59 Q CA 0.407 56.202 55.803 -0.013 0.000 0.967 59 Q CB 0.301 29.020 28.738 -0.031 0.000 1.337 59 Q HN 0.441 nan 8.270 nan 0.000 0.553 60 I N 1.254 121.830 120.570 0.011 0.000 2.474 60 I HA 0.507 4.677 4.170 0.000 0.000 0.294 60 I C -0.683 175.566 176.117 0.220 0.000 1.005 60 I CA -0.998 60.305 61.300 0.005 0.000 1.113 60 I CB 1.359 39.371 38.000 0.020 0.000 1.289 60 I HN 0.372 nan 8.210 nan 0.000 0.436 61 W N 3.573 124.852 121.300 -0.034 0.000 2.655 61 W HA 0.553 5.213 4.660 0.000 0.000 0.358 61 W C -0.444 176.078 176.519 0.005 0.000 1.100 61 W CA -0.886 56.453 57.345 -0.010 0.000 1.195 61 W CB 0.909 30.366 29.460 -0.005 0.000 1.403 61 W HN 0.325 nan 8.180 nan 0.000 0.589 62 Q N 0.759 120.704 119.800 0.242 0.000 2.356 62 Q HA 0.626 4.966 4.340 0.000 0.000 0.270 62 Q C -0.757 175.326 176.000 0.137 0.000 1.058 62 Q CA -0.512 55.374 55.803 0.139 0.000 0.802 62 Q CB 2.798 31.579 28.738 0.072 0.000 1.303 62 Q HN 0.193 nan 8.270 nan 0.000 0.444 63 T N 1.204 115.825 114.554 0.111 0.000 2.900 63 T HA 0.539 4.889 4.350 0.000 0.000 0.295 63 T C -1.336 173.346 174.700 -0.030 0.000 1.044 63 T CA -0.543 61.611 62.100 0.090 0.000 0.995 63 T CB 1.749 70.811 68.868 0.325 0.000 1.072 63 T HN 0.532 nan 8.240 nan 0.000 0.473 64 D N -0.168 120.194 120.400 -0.064 0.000 2.615 64 D HA 0.540 5.180 4.640 0.000 0.000 0.267 64 D C -1.681 174.579 176.300 -0.067 0.000 1.236 64 D CA -0.559 53.485 54.000 0.073 0.000 0.839 64 D CB 1.355 42.204 40.800 0.082 0.000 1.380 64 D HN 0.291 nan 8.370 nan 0.000 0.433 65 F N 0.273 120.309 119.950 0.142 0.000 2.450 65 F HA 0.595 5.122 4.527 0.001 0.000 0.332 65 F C 0.709 176.676 175.800 0.279 0.000 1.093 65 F CA -0.257 57.835 58.000 0.153 0.000 1.003 65 F CB 2.339 41.382 39.000 0.072 0.000 1.151 65 F HN 0.019 nan 8.300 nan 0.000 0.474 66 T N 3.494 118.309 114.554 0.435 0.000 2.900 66 T HA 0.565 4.916 4.350 0.000 0.000 0.303 66 T C -1.831 172.856 174.700 -0.021 0.000 1.142 66 T CA -0.592 61.641 62.100 0.222 0.000 1.007 66 T CB 1.153 70.075 68.868 0.090 0.000 1.156 66 T HN 0.452 nan 8.240 nan 0.000 0.490 67 L N 3.458 124.477 121.223 -0.340 0.000 2.289 67 L HA 0.806 5.146 4.340 0.000 0.000 0.285 67 L C -0.573 176.077 176.870 -0.368 0.000 1.049 67 L CA -0.143 54.271 54.840 -0.711 0.000 0.804 67 L CB 1.239 42.753 42.059 -0.908 0.000 1.195 67 L HN 0.690 nan 8.230 nan 0.000 0.428 68 E N 6.170 126.174 120.200 -0.325 0.000 2.460 68 E HA 0.453 4.804 4.350 0.000 0.000 0.249 68 E C -2.370 174.128 176.600 -0.170 0.000 0.962 68 E CA -2.187 54.103 56.400 -0.184 0.000 0.787 68 E CB 1.442 31.075 29.700 -0.112 0.000 1.341 68 E HN 0.373 nan 8.360 nan 0.000 0.407 69 P HA -0.102 nan 4.420 nan 0.000 0.221 69 P C 0.494 177.741 177.300 -0.088 0.000 1.145 69 P CA 0.870 63.896 63.100 -0.122 0.000 0.795 69 P CB 0.228 31.865 31.700 -0.104 0.000 0.775 70 R N -1.054 119.403 120.500 -0.072 0.000 2.280 70 R HA 0.110 4.451 4.340 0.000 0.000 0.207 70 R C 1.431 177.690 176.300 -0.069 0.000 1.043 70 R CA 0.758 56.824 56.100 -0.057 0.000 1.006 70 R CB -0.431 29.850 30.300 -0.031 0.000 0.885 70 R HN 0.230 nan 8.270 nan 0.000 0.467 71 M N 0.501 120.057 119.600 -0.073 0.000 2.419 71 M HA 0.239 4.719 4.480 0.000 0.000 0.252 71 M C 0.271 176.531 176.300 -0.067 0.000 1.143 71 M CA -0.235 55.024 55.300 -0.068 0.000 0.985 71 M CB 0.336 32.902 32.600 -0.056 0.000 1.489 71 M HN -0.028 nan 8.290 nan 0.000 0.484 72 A N 2.253 125.030 122.820 -0.072 0.000 2.445 72 A HA 0.297 4.617 4.320 0.000 0.000 0.242 72 A C -1.115 176.439 177.584 -0.049 0.000 1.075 72 A CA -0.811 51.191 52.037 -0.058 0.000 0.777 72 A CB -0.218 18.745 19.000 -0.061 0.000 1.013 72 A HN 0.191 nan 8.150 nan 0.000 0.493 73 P HA -0.072 nan 4.420 nan 0.000 0.223 73 P C 0.157 177.461 177.300 0.007 0.000 1.151 73 P CA 0.948 64.040 63.100 -0.013 0.000 0.787 73 P CB 0.114 31.811 31.700 -0.005 0.000 0.788 74 R N 0.632 121.135 120.500 0.005 0.000 3.570 74 R HA 0.230 4.570 4.340 0.000 0.000 0.233 74 R C 0.926 177.244 176.300 0.029 0.000 1.492 74 R CA -0.023 56.104 56.100 0.044 0.000 1.504 74 R CB -0.297 30.017 30.300 0.025 0.000 1.314 74 R HN 0.149 nan 8.270 nan 0.000 0.687 75 S N -0.783 114.913 115.700 -0.005 0.000 2.593 75 S HA 0.047 4.517 4.470 0.000 0.000 0.217 75 S C 0.046 174.536 174.600 -0.184 0.000 0.966 75 S CA -0.534 57.594 58.200 -0.120 0.000 0.914 75 S CB 0.040 63.115 63.200 -0.209 0.000 0.776 75 S HN 0.431 nan 8.310 nan 0.000 0.523 76 W N 1.955 123.297 121.300 0.071 0.000 2.331 76 W HA 0.570 5.230 4.660 0.000 0.000 0.306 76 W C -0.418 176.234 176.519 0.222 0.000 1.162 76 W CA -0.850 56.582 57.345 0.144 0.000 1.232 76 W CB 0.668 30.215 29.460 0.144 0.000 1.235 76 W HN 0.069 nan 8.180 nan 0.000 0.479 77 L N 4.486 125.937 121.223 0.379 0.000 2.282 77 L HA 0.628 4.968 4.340 0.000 0.000 0.288 77 L C 0.407 177.325 176.870 0.080 0.000 1.033 77 L CA -1.014 53.950 54.840 0.207 0.000 0.807 77 L CB 0.940 43.036 42.059 0.062 0.000 1.209 77 L HN 0.446 nan 8.230 nan 0.000 0.423 78 A N 4.387 127.107 122.820 -0.166 0.000 2.274 78 A HA 0.696 5.016 4.320 0.000 0.000 0.309 78 A C -0.438 176.707 177.584 -0.731 0.000 1.226 78 A CA -0.399 51.049 52.037 -0.982 0.000 0.853 78 A CB 0.885 18.985 19.000 -1.501 0.000 1.146 78 A HN 0.441 nan 8.150 nan 0.000 0.518 79 V N 2.412 121.991 119.914 -0.559 0.000 2.540 79 V HA 0.576 4.696 4.120 0.000 0.000 0.302 79 V C 0.095 176.096 176.094 -0.155 0.000 1.035 79 V CA -0.361 61.795 62.300 -0.238 0.000 0.873 79 V CB 1.997 33.745 31.823 -0.125 0.000 0.992 79 V HN 0.902 nan 8.190 nan 0.000 0.428 80 T N 3.888 118.438 114.554 -0.008 0.000 2.812 80 T HA 0.577 4.927 4.350 0.000 0.000 0.282 80 T C -0.521 174.089 174.700 -0.151 0.000 0.990 80 T CA -0.326 61.763 62.100 -0.018 0.000 0.960 80 T CB 1.632 70.451 68.868 -0.081 0.000 0.948 80 T HN 0.367 nan 8.240 nan 0.000 0.438 81 V N 3.480 123.327 119.914 -0.112 0.000 2.398 81 V HA 0.353 4.474 4.120 0.000 0.000 0.286 81 V C -0.019 175.997 176.094 -0.130 0.000 1.026 81 V CA -0.915 61.315 62.300 -0.117 0.000 0.868 81 V CB 1.653 33.449 31.823 -0.044 0.000 0.982 81 V HN 0.838 nan 8.190 nan 0.000 0.443 82 D N 3.244 123.548 120.400 -0.161 0.000 2.316 82 D HA 0.144 4.784 4.640 0.000 0.000 0.245 82 D C 1.389 177.721 176.300 0.053 0.000 1.171 82 D CA 0.186 54.184 54.000 -0.004 0.000 0.856 82 D CB 1.785 42.571 40.800 -0.024 0.000 1.090 82 D HN 0.698 nan 8.370 nan 0.000 0.476 83 T N 1.241 115.860 114.554 0.108 0.000 3.035 83 T HA -0.012 4.338 4.350 0.000 0.000 0.268 83 T C 1.733 176.464 174.700 0.051 0.000 1.109 83 T CA 0.744 62.881 62.100 0.063 0.000 1.119 83 T CB -0.085 68.823 68.868 0.067 0.000 0.900 83 T HN 0.314 nan 8.240 nan 0.000 0.503 84 A N 2.339 125.201 122.820 0.070 0.000 1.855 84 A HA 0.041 4.362 4.320 0.000 0.000 0.215 84 A C 2.646 180.247 177.584 0.028 0.000 1.191 84 A CA 1.915 53.982 52.037 0.049 0.000 0.613 84 A CB -0.858 18.178 19.000 0.060 0.000 0.829 84 A HN 0.737 nan 8.150 nan 0.000 0.442 85 S N -3.478 112.232 115.700 0.018 0.000 2.524 85 S HA 0.287 4.757 4.470 0.000 0.000 0.215 85 S C 0.833 175.402 174.600 -0.051 0.000 0.986 85 S CA 1.019 59.210 58.200 -0.015 0.000 0.911 85 S CB 0.229 63.413 63.200 -0.027 0.000 0.805 85 S HN 0.951 nan 8.310 nan 0.000 0.501 86 S N -0.177 115.495 115.700 -0.046 0.000 2.929 86 S HA -0.179 4.291 4.470 0.000 0.000 0.271 86 S C 0.585 175.109 174.600 -0.127 0.000 1.295 86 S CA 0.511 58.667 58.200 -0.073 0.000 1.277 86 S CB -2.161 60.995 63.200 -0.074 0.000 1.557 86 S HN 1.443 nan 8.310 nan 0.000 0.666 87 A N 1.184 123.916 122.820 -0.146 0.000 2.492 87 A HA 0.493 4.814 4.320 0.000 0.000 0.236 87 A C 0.444 177.917 177.584 -0.186 0.000 1.078 87 A CA 0.408 52.327 52.037 -0.196 0.000 0.773 87 A CB 0.189 19.079 19.000 -0.184 0.000 1.023 87 A HN 0.523 nan 8.150 nan 0.000 0.504 88 I N 1.279 121.738 120.570 -0.184 0.000 2.530 88 I HA 0.433 4.603 4.170 0.000 0.000 0.297 88 I C -0.621 175.411 176.117 -0.142 0.000 1.011 88 I CA -0.401 60.808 61.300 -0.151 0.000 1.107 88 I CB 1.598 39.529 38.000 -0.114 0.000 1.285 88 I HN 0.290 nan 8.210 nan 0.000 0.436 89 V N 6.088 125.923 119.914 -0.131 0.000 2.531 89 V HA 0.534 4.655 4.120 0.000 0.000 0.301 89 V C -0.356 175.758 176.094 0.034 0.000 1.034 89 V CA -0.749 61.497 62.300 -0.090 0.000 0.865 89 V CB 2.655 34.362 31.823 -0.193 0.000 0.995 89 V HN 0.532 nan 8.190 nan 0.000 0.424 90 V N 4.793 124.735 119.914 0.048 0.000 2.876 90 V HA 0.967 5.088 4.120 0.000 0.000 0.312 90 V C -0.241 175.912 176.094 0.100 0.000 1.085 90 V CA 0.177 62.524 62.300 0.078 0.000 0.945 90 V CB 2.692 34.523 31.823 0.013 0.000 1.017 90 V HN 1.108 nan 8.190 nan 0.000 0.428 91 T N 2.675 117.312 114.554 0.139 0.000 2.883 91 T HA 0.593 4.943 4.350 0.000 0.000 0.296 91 T C -0.937 173.739 174.700 -0.041 0.000 1.117 91 T CA -0.685 61.458 62.100 0.072 0.000 1.006 91 T CB 1.955 70.939 68.868 0.193 0.000 1.191 91 T HN 0.820 nan 8.240 nan 0.000 0.508 92 Q N 0.411 120.048 119.800 -0.270 0.000 2.312 92 Q HA 0.454 4.794 4.340 0.000 0.000 0.263 92 Q C -1.152 174.523 176.000 -0.541 0.000 0.995 92 Q CA -0.794 54.878 55.803 -0.218 0.000 0.853 92 Q CB 0.982 29.641 28.738 -0.132 0.000 1.300 92 Q HN 0.759 nan 8.270 nan 0.000 0.448 93 H N 1.197 120.375 119.070 0.179 0.000 2.895 93 H HA 0.236 4.792 4.556 0.000 0.000 0.373 93 H C 0.273 175.712 175.328 0.185 0.000 1.174 93 H CA -0.360 55.793 56.048 0.175 0.000 1.144 93 H CB 2.155 32.048 29.762 0.219 0.000 1.793 93 H HN 0.912 nan 8.280 nan 0.000 0.551 94 G N 0.707 109.638 108.800 0.218 0.000 2.494 94 G HA2 -0.011 3.949 3.960 0.000 0.000 0.216 94 G HA3 -0.011 3.949 3.960 0.000 0.000 0.216 94 G C 0.540 175.551 174.900 0.185 0.000 1.140 94 G CA 0.270 45.472 45.100 0.171 0.000 0.801 94 G HN 0.232 nan 8.290 nan 0.000 0.536 95 R N -1.172 119.364 120.500 0.060 0.000 2.739 95 R HA 0.404 4.744 4.340 0.000 0.000 0.271 95 R C -1.531 174.456 176.300 -0.521 0.000 1.010 95 R CA -0.818 55.176 56.100 -0.176 0.000 0.897 95 R CB 1.391 31.587 30.300 -0.174 0.000 1.236 95 R HN -0.044 nan 8.270 nan 0.000 0.466 96 V N 2.290 121.627 119.914 -0.962 0.000 2.288 96 V HA 0.475 4.595 4.120 0.000 0.000 0.266 96 V C -0.292 175.228 176.094 -0.958 0.000 1.048 96 V CA 0.181 61.641 62.300 -1.399 0.000 0.842 96 V CB 0.411 30.987 31.823 -2.077 0.000 1.064 96 V HN 0.910 nan 8.190 nan 0.000 0.472 97 T N 1.997 116.107 114.554 -0.741 0.000 2.858 97 T HA 0.430 4.781 4.350 0.000 0.000 0.285 97 T C 1.041 175.443 174.700 -0.498 0.000 1.052 97 T CA 0.090 61.881 62.100 -0.514 0.000 1.009 97 T CB 1.611 70.270 68.868 -0.349 0.000 1.241 97 T HN 0.350 nan 8.240 nan 0.000 0.542 98 S N -0.123 115.359 115.700 -0.364 0.000 2.368 98 S HA -0.077 4.394 4.470 0.000 0.000 0.224 98 S C 2.167 176.551 174.600 -0.360 0.000 1.029 98 S CA 1.021 59.030 58.200 -0.319 0.000 0.988 98 S CB -0.586 62.502 63.200 -0.185 0.000 0.838 98 S HN 0.540 nan 8.310 nan 0.000 0.462 99 V N 2.089 121.790 119.914 -0.355 0.000 2.343 99 V HA -0.206 3.915 4.120 0.000 0.000 0.247 99 V C 2.647 178.365 176.094 -0.627 0.000 1.051 99 V CA 1.700 63.718 62.300 -0.471 0.000 1.036 99 V CB -1.177 30.425 31.823 -0.368 0.000 0.654 99 V HN 0.545 nan 8.190 nan 0.000 0.451 100 A N -0.100 122.448 122.820 -0.455 0.000 1.933 100 A HA -0.089 4.231 4.320 0.000 0.000 0.218 100 A C 2.423 179.722 177.584 -0.475 0.000 1.175 100 A CA 1.956 53.753 52.037 -0.400 0.000 0.628 100 A CB -0.711 18.050 19.000 -0.398 0.000 0.814 100 A HN 0.565 nan 8.150 nan 0.000 0.444 101 A N -0.704 121.839 122.820 -0.462 0.000 1.902 101 A HA -0.215 4.105 4.320 0.000 0.000 0.217 101 A C 2.117 179.203 177.584 -0.830 0.000 1.181 101 A CA 1.706 53.344 52.037 -0.665 0.000 0.623 101 A CB -0.549 18.035 19.000 -0.693 0.000 0.818 101 A HN 0.646 nan 8.150 nan 0.000 0.443 102 Q N -1.283 118.079 119.800 -0.730 0.000 2.084 102 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 102 Q C 2.096 177.799 176.000 -0.496 0.000 0.978 102 Q CA 1.576 56.760 55.803 -1.031 0.000 0.844 102 Q CB -0.265 27.812 28.738 -1.101 0.000 0.898 102 Q HN 0.770 nan 8.270 nan 0.000 0.426 103 H N -0.925 117.998 119.070 -0.244 0.000 2.321 103 H HA -0.137 4.419 4.556 0.000 0.000 0.300 103 H C 1.989 177.345 175.328 0.046 0.000 1.087 103 H CA 1.807 57.856 56.048 0.000 0.000 1.319 103 H CB -0.630 29.196 29.762 0.107 0.000 1.379 103 H HN 0.401 nan 8.280 nan 0.000 0.501 104 H N 0.128 119.210 119.070 0.020 0.000 2.290 104 H HA -0.181 4.376 4.556 0.000 0.000 0.298 104 H C 1.861 177.198 175.328 0.016 0.000 1.087 104 H CA 2.052 58.076 56.048 -0.039 0.000 1.291 104 H CB -0.364 29.179 29.762 -0.365 0.000 1.369 104 H HN 0.251 nan 8.280 nan 0.000 0.492 105 W N 0.633 121.833 121.300 -0.166 0.000 2.392 105 W HA 0.006 4.666 4.660 0.000 0.000 0.279 105 W C 2.727 179.263 176.519 0.027 0.000 1.225 105 W CA 1.170 58.459 57.345 -0.094 0.000 1.233 105 W CB -1.132 28.332 29.460 0.008 0.000 1.122 105 W HN 0.446 nan 8.180 nan 0.000 0.561 106 A N 0.489 123.498 122.820 0.315 0.000 1.883 106 A HA -0.204 4.116 4.320 0.000 0.000 0.217 106 A C 2.061 179.746 177.584 0.168 0.000 1.186 106 A CA 2.701 54.944 52.037 0.344 0.000 0.624 106 A CB -1.192 18.064 19.000 0.426 0.000 0.822 106 A HN 0.200 nan 8.150 nan 0.000 0.444 107 T N 0.269 114.879 114.554 0.093 0.000 2.708 107 T HA -0.018 4.332 4.350 0.000 0.000 0.266 107 T C 2.227 176.907 174.700 -0.034 0.000 1.037 107 T CA 1.648 63.762 62.100 0.023 0.000 1.146 107 T CB -0.492 68.367 68.868 -0.015 0.000 0.865 107 T HN 0.606 nan 8.240 nan 0.000 0.435 108 A N 1.050 123.786 122.820 -0.141 0.000 1.933 108 A HA -0.033 4.288 4.320 0.000 0.000 0.218 108 A C 2.283 179.900 177.584 0.054 0.000 1.175 108 A CA 1.208 53.121 52.037 -0.206 0.000 0.628 108 A CB -0.795 17.911 19.000 -0.489 0.000 0.814 108 A HN 0.536 nan 8.150 nan 0.000 0.444 109 I N -0.407 120.291 120.570 0.214 0.000 2.226 109 I HA -0.273 3.898 4.170 0.000 0.000 0.245 109 I C 2.912 179.097 176.117 0.112 0.000 1.100 109 I CA 1.068 62.478 61.300 0.184 0.000 1.374 109 I CB -0.288 37.613 38.000 -0.165 0.000 1.057 109 I HN 0.367 nan 8.210 nan 0.000 0.413 110 A N 0.078 122.952 122.820 0.090 0.000 1.969 110 A HA -0.090 4.231 4.320 0.000 0.000 0.218 110 A C 2.359 179.987 177.584 0.073 0.000 1.169 110 A CA 1.340 53.432 52.037 0.091 0.000 0.635 110 A CB -0.584 18.469 19.000 0.089 0.000 0.810 110 A HN 0.255 nan 8.150 nan 0.000 0.445 111 V N -0.648 119.296 119.914 0.049 0.000 2.379 111 V HA -0.056 4.064 4.120 0.000 0.000 0.243 111 V C 2.153 178.274 176.094 0.045 0.000 1.035 111 V CA 1.605 63.923 62.300 0.030 0.000 1.035 111 V CB -0.411 31.402 31.823 -0.018 0.000 0.673 111 V HN 0.532 nan 8.190 nan 0.000 0.457 112 L N -0.554 120.713 121.223 0.073 0.000 2.590 112 L HA 0.553 4.893 4.340 0.000 0.000 0.227 112 L C 1.007 178.003 176.870 0.209 0.000 1.099 112 L CA 0.609 55.527 54.840 0.131 0.000 0.872 112 L CB 0.038 42.198 42.059 0.169 0.000 1.088 112 L HN 0.510 nan 8.230 nan 0.000 0.479 113 G N 1.123 110.041 108.800 0.196 0.000 2.663 113 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 113 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 113 G C -0.681 174.292 174.900 0.121 0.000 1.288 113 G CA -0.791 44.392 45.100 0.138 0.000 0.836 113 G HN 0.166 nan 8.290 nan 0.000 0.584 114 R N 1.317 121.812 120.500 -0.008 0.000 2.298 114 R HA 0.517 4.857 4.340 0.000 0.000 0.310 114 R C -1.565 174.542 176.300 -0.322 0.000 1.068 114 R CA -1.028 54.956 56.100 -0.193 0.000 0.957 114 R CB 0.659 30.921 30.300 -0.063 0.000 1.003 114 R HN 0.513 nan 8.270 nan 0.000 0.454 115 P HA 0.194 nan 4.420 nan 0.000 0.280 115 P C -0.584 176.441 177.300 -0.458 0.000 1.272 115 P CA -0.571 62.102 63.100 -0.713 0.000 0.819 115 P CB 1.110 31.837 31.700 -1.622 0.000 1.122 116 K N -0.242 119.965 120.400 -0.321 0.000 2.076 116 K HA 0.232 4.553 4.320 0.000 0.000 0.204 116 K C 1.009 177.475 176.600 -0.224 0.000 1.051 116 K CA 1.028 57.190 56.287 -0.207 0.000 0.949 116 K CB -0.616 31.806 32.500 -0.129 0.000 0.726 116 K HN 0.667 nan 8.250 nan 0.000 0.443 117 A N 0.083 122.742 122.820 -0.268 0.000 2.609 117 A HA 0.732 5.052 4.320 0.000 0.000 0.291 117 A C -1.362 176.073 177.584 -0.247 0.000 1.096 117 A CA -0.696 51.211 52.037 -0.217 0.000 0.684 117 A CB 1.268 20.206 19.000 -0.103 0.000 1.282 117 A HN 0.054 nan 8.150 nan 0.000 0.412 118 I N 1.025 121.498 120.570 -0.163 0.000 2.498 118 I HA 0.383 4.553 4.170 0.000 0.000 0.290 118 I C -0.516 175.646 176.117 0.076 0.000 1.032 118 I CA -0.868 60.385 61.300 -0.077 0.000 1.073 118 I CB 2.149 39.983 38.000 -0.275 0.000 1.251 118 I HN 0.459 nan 8.210 nan 0.000 0.426 119 K N 5.494 125.951 120.400 0.095 0.000 2.240 119 K HA 0.565 4.885 4.320 0.000 0.000 0.271 119 K C -0.559 176.072 176.600 0.051 0.000 1.018 119 K CA -0.124 56.208 56.287 0.075 0.000 0.874 119 K CB 1.295 33.822 32.500 0.046 0.000 1.098 119 K HN 0.841 nan 8.250 nan 0.000 0.458 120 T N -0.111 114.464 114.554 0.034 0.000 2.773 120 T HA 0.509 4.860 4.350 0.000 0.000 0.278 120 T C -0.035 174.614 174.700 -0.085 0.000 1.011 120 T CA -0.705 61.288 62.100 -0.179 0.000 1.014 120 T CB 1.162 69.638 68.868 -0.652 0.000 1.293 120 T HN 0.508 nan 8.240 nan 0.000 0.554 121 D N -0.449 119.902 120.400 -0.082 0.000 2.539 121 D HA 0.245 4.885 4.640 0.000 0.000 0.280 121 D C 0.265 176.667 176.300 0.171 0.000 1.208 121 D CA -0.861 53.182 54.000 0.072 0.000 1.088 121 D CB 0.027 40.904 40.800 0.127 0.000 1.149 121 D HN 0.514 nan 8.370 nan 0.000 0.596 122 N N -0.811 117.992 118.700 0.172 0.000 2.322 122 N HA 0.199 4.939 4.740 0.000 0.000 0.216 122 N C 0.571 176.208 175.510 0.212 0.000 1.144 122 N CA -0.129 53.028 53.050 0.178 0.000 0.830 122 N CB 0.320 38.865 38.487 0.097 0.000 1.034 122 N HN 0.521 nan 8.380 nan 0.000 0.484 123 G N 1.059 110.058 108.800 0.332 0.000 2.484 123 G HA2 0.118 4.078 3.960 0.000 0.000 0.235 123 G HA3 0.118 4.078 3.960 0.000 0.000 0.235 123 G C 0.702 175.654 174.900 0.087 0.000 1.282 123 G CA -0.249 44.954 45.100 0.171 0.000 0.857 123 G HN 0.258 nan 8.290 nan 0.000 0.571 127 T N -1.568 113.194 114.554 0.345 0.000 3.054 127 T HA 0.285 4.635 4.350 0.000 0.000 0.255 127 T C 0.820 175.624 174.700 0.174 0.000 1.035 127 T CA 0.499 62.769 62.100 0.283 0.000 0.941 127 T CB -0.274 68.722 68.868 0.212 0.000 1.026 127 T HN 0.150 nan 8.240 nan 0.000 0.533 128 S N 0.887 116.660 115.700 0.122 0.000 2.580 128 S HA 0.257 4.728 4.470 0.000 0.000 0.266 128 S C 1.257 175.920 174.600 0.105 0.000 1.354 128 S CA -0.632 57.613 58.200 0.075 0.000 1.008 128 S CB 1.410 64.622 63.200 0.020 0.000 0.898 128 S HN 0.384 nan 8.310 nan 0.000 0.555 129 K N 0.587 121.035 120.400 0.080 0.000 2.002 129 K HA -0.126 4.194 4.320 0.000 0.000 0.209 129 K C 2.486 179.152 176.600 0.110 0.000 1.048 129 K CA 1.485 57.824 56.287 0.088 0.000 0.930 129 K CB -0.722 31.815 32.500 0.061 0.000 0.714 129 K HN 0.667 nan 8.250 nan 0.000 0.438 130 S N -0.236 115.520 115.700 0.092 0.000 2.365 130 S HA -0.177 4.293 4.470 0.000 0.000 0.225 130 S C 1.820 176.532 174.600 0.187 0.000 1.039 130 S CA 2.267 60.535 58.200 0.114 0.000 1.033 130 S CB -0.515 62.718 63.200 0.055 0.000 0.887 130 S HN 0.472 nan 8.310 nan 0.000 0.447 131 T N 2.340 116.998 114.554 0.173 0.000 2.857 131 T HA 0.059 4.409 4.350 0.000 0.000 0.266 131 T C 2.021 176.912 174.700 0.317 0.000 1.048 131 T CA 0.752 63.010 62.100 0.263 0.000 1.139 131 T CB -0.162 68.851 68.868 0.243 0.000 0.874 131 T HN 0.309 nan 8.240 nan 0.000 0.455 132 R N 1.124 121.771 120.500 0.246 0.000 2.092 132 R HA 0.005 4.345 4.340 0.000 0.000 0.231 132 R C 2.342 178.764 176.300 0.205 0.000 1.119 132 R CA 1.016 57.252 56.100 0.226 0.000 0.970 132 R CB -0.439 29.971 30.300 0.182 0.000 0.864 132 R HN 0.353 nan 8.270 nan 0.000 0.440 133 E N 0.022 120.343 120.200 0.200 0.000 2.107 133 E HA -0.166 4.184 4.350 0.000 0.000 0.191 133 E C 1.684 178.417 176.600 0.221 0.000 0.982 133 E CA 0.881 57.382 56.400 0.169 0.000 0.809 133 E CB -0.329 29.453 29.700 0.137 0.000 0.756 133 E HN 0.333 nan 8.360 nan 0.000 0.459 134 W N 0.549 121.935 121.300 0.143 0.000 2.358 134 W HA -0.130 4.530 4.660 0.000 0.000 0.303 134 W C 1.703 178.372 176.519 0.251 0.000 1.208 134 W CA 1.719 59.193 57.345 0.215 0.000 1.274 134 W CB -0.194 29.416 29.460 0.251 0.000 1.138 134 W HN 0.097 nan 8.180 nan 0.000 0.515 135 L N 0.121 121.603 121.223 0.432 0.000 2.093 135 L HA -0.151 4.189 4.340 0.000 0.000 0.208 135 L C 2.665 179.586 176.870 0.085 0.000 1.085 135 L CA 1.255 56.224 54.840 0.215 0.000 0.755 135 L CB -1.257 40.862 42.059 0.100 0.000 0.904 135 L HN 0.079 nan 8.230 nan 0.000 0.435 136 A N 0.097 122.965 122.820 0.080 0.000 1.929 136 A HA -0.205 4.115 4.320 0.000 0.000 0.216 136 A C 2.435 179.999 177.584 -0.033 0.000 1.176 136 A CA 1.371 53.423 52.037 0.025 0.000 0.628 136 A CB -0.523 18.498 19.000 0.036 0.000 0.816 136 A HN 0.347 nan 8.150 nan 0.000 0.444 137 R N -1.759 118.696 120.500 -0.074 0.000 2.120 137 R HA -0.188 4.153 4.340 0.000 0.000 0.234 137 R C 1.600 177.709 176.300 -0.319 0.000 1.123 137 R CA 1.741 57.716 56.100 -0.207 0.000 0.975 137 R CB -0.291 29.836 30.300 -0.288 0.000 0.866 137 R HN 0.667 nan 8.270 nan 0.000 0.446 138 W N -0.357 120.742 121.300 -0.335 0.000 2.863 138 W HA 0.267 4.928 4.660 0.000 0.000 0.258 138 W C 1.044 177.431 176.519 -0.220 0.000 1.298 138 W CA 0.862 58.010 57.345 -0.328 0.000 1.451 138 W CB 0.465 29.643 29.460 -0.470 0.000 1.107 138 W HN 0.387 nan 8.180 nan 0.000 0.641 139 G N 1.197 110.005 108.800 0.012 0.000 2.182 139 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 139 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 139 G C -0.327 174.552 174.900 -0.036 0.000 1.042 139 G CA -0.342 44.747 45.100 -0.019 0.000 0.775 139 G HN 0.170 nan 8.290 nan 0.000 0.501 140 I N 0.959 121.500 120.570 -0.049 0.000 2.354 140 I HA 0.628 4.798 4.170 0.000 0.000 0.292 140 I C 0.836 176.895 176.117 -0.096 0.000 0.989 140 I CA -0.606 60.614 61.300 -0.134 0.000 1.188 140 I CB 1.804 39.650 38.000 -0.256 0.000 1.342 140 I HN 0.313 nan 8.210 nan 0.000 0.457 141 A N 5.075 127.837 122.820 -0.097 0.000 2.371 141 A HA 0.429 4.749 4.320 0.000 0.000 0.257 141 A C -0.780 176.804 177.584 -0.000 0.000 1.089 141 A CA 0.110 52.125 52.037 -0.036 0.000 0.794 141 A CB 0.197 19.170 19.000 -0.044 0.000 1.029 141 A HN 0.750 nan 8.150 nan 0.000 0.488 142 H N -0.014 119.008 119.070 -0.080 0.000 2.600 142 H HA 0.704 5.260 4.556 0.000 0.000 0.357 142 H C -0.735 174.573 175.328 -0.034 0.000 1.106 142 H CA 0.312 56.319 56.048 -0.068 0.000 1.193 142 H CB 1.775 31.519 29.762 -0.029 0.000 1.594 142 H HN 0.716 nan 8.280 nan 0.000 0.526 143 T N 2.271 116.711 114.554 -0.189 0.000 2.952 143 T HA 0.290 4.640 4.350 0.000 0.000 0.305 143 T C 0.359 174.890 174.700 -0.281 0.000 1.064 143 T CA -0.057 61.898 62.100 -0.242 0.000 1.008 143 T CB 0.754 69.567 68.868 -0.092 0.000 1.078 143 T HN 0.736 nan 8.240 nan 0.000 0.459 144 T N 0.915 115.315 114.554 -0.257 0.000 3.145 144 T HA 0.555 4.906 4.350 0.000 0.000 0.255 144 T C 1.307 175.968 174.700 -0.065 0.000 1.039 144 T CA 0.477 62.493 62.100 -0.141 0.000 0.928 144 T CB -0.687 68.119 68.868 -0.104 0.000 1.029 144 T HN 1.594 nan 8.240 nan 0.000 0.554 145 G N 3.065 111.828 108.800 -0.061 0.000 2.697 145 G HA2 -0.176 3.784 3.960 0.000 0.000 0.240 145 G HA3 -0.176 3.784 3.960 0.000 0.000 0.240 145 G C -0.046 174.839 174.900 -0.025 0.000 1.346 145 G CA -0.569 44.512 45.100 -0.033 0.000 0.887 145 G HN 0.972 nan 8.290 nan 0.000 0.569 146 I N -0.608 119.954 120.570 -0.014 0.000 2.821 146 I HA 0.284 4.455 4.170 0.000 0.000 0.294 146 I C -2.105 174.008 176.117 -0.007 0.000 1.210 146 I CA -1.792 59.502 61.300 -0.009 0.000 1.430 146 I CB -0.594 37.404 38.000 -0.004 0.000 1.356 146 I HN 0.193 nan 8.210 nan 0.000 0.563 147 P HA 0.314 nan 4.420 nan 0.000 0.260 147 P C 0.839 178.140 177.300 0.002 0.000 1.651 147 P CA 0.321 63.419 63.100 -0.004 0.000 1.139 147 P CB 0.372 32.068 31.700 -0.006 0.000 1.756 148 G N 2.938 111.741 108.800 0.005 0.000 2.318 148 G HA2 -0.196 3.765 3.960 0.000 0.000 0.172 148 G HA3 -0.196 3.765 3.960 0.000 0.000 0.172 148 G C 0.525 175.430 174.900 0.009 0.000 1.002 148 G CA 0.115 45.220 45.100 0.008 0.000 0.697 148 G HN 0.623 nan 8.290 nan 0.000 0.483 149 N N -0.448 118.256 118.700 0.007 0.000 1.109 149 N HA -0.347 4.394 4.740 0.000 0.000 0.118 149 N C 0.925 176.439 175.510 0.008 0.000 0.684 149 N CA 2.497 55.551 53.050 0.007 0.000 0.843 149 N CB -1.286 37.207 38.487 0.010 0.000 1.169 149 N HN 1.687 nan 8.380 nan 0.000 0.616 150 S N -3.415 112.291 115.700 0.010 0.000 4.054 150 S HA 0.233 4.703 4.470 0.000 0.000 0.092 150 S C 0.216 174.824 174.600 0.013 0.000 0.837 150 S CA 1.585 59.792 58.200 0.011 0.000 1.266 150 S CB -0.899 62.306 63.200 0.008 0.000 0.808 150 S HN 2.014 nan 8.310 nan 0.000 0.746 151 Q N 0.106 119.915 119.800 0.015 0.000 2.416 151 Q HA 0.091 4.431 4.340 0.000 0.000 0.353 151 Q C 0.720 176.730 176.000 0.016 0.000 1.408 151 Q CA 1.366 57.180 55.803 0.018 0.000 0.939 151 Q CB -2.647 26.105 28.738 0.024 0.000 1.112 151 Q HN 2.208 nan 8.270 nan 0.000 0.321 152 G N 0.877 109.685 108.800 0.013 0.000 3.581 152 G HA2 0.445 4.405 3.960 0.000 0.000 0.255 152 G HA3 0.445 4.405 3.960 0.000 0.000 0.255 152 G C 0.571 175.481 174.900 0.017 0.000 1.121 152 G CA 0.632 45.740 45.100 0.013 0.000 1.739 152 G HN 1.710 nan 8.290 nan 0.000 0.646 153 Q N -1.189 118.623 119.800 0.019 0.000 2.855 153 Q HA 0.473 4.814 4.340 0.000 0.000 0.297 153 Q C 0.673 176.686 176.000 0.022 0.000 0.740 153 Q CA -0.152 55.664 55.803 0.023 0.000 1.027 153 Q CB 0.339 29.090 28.738 0.023 0.000 1.482 153 Q HN 0.121 nan 8.270 nan 0.000 0.373 154 A N 0.934 123.766 122.820 0.019 0.000 2.016 154 A HA 0.020 4.340 4.320 0.000 0.000 0.217 154 A C 1.952 179.544 177.584 0.014 0.000 1.162 154 A CA 0.927 52.974 52.037 0.017 0.000 0.662 154 A CB -0.264 18.745 19.000 0.015 0.000 0.812 154 A HN 0.549 nan 8.150 nan 0.000 0.450 155 M N -1.150 118.458 119.600 0.014 0.000 2.077 155 M HA -0.114 4.367 4.480 0.000 0.000 0.261 155 M C 2.204 178.506 176.300 0.004 0.000 1.070 155 M CA 1.660 56.965 55.300 0.008 0.000 1.125 155 M CB -0.568 32.038 32.600 0.010 0.000 1.339 155 M HN 0.295 nan 8.290 nan 0.000 0.409 156 V N 0.726 120.646 119.914 0.009 0.000 2.490 156 V HA -0.256 3.864 4.120 0.000 0.000 0.250 156 V C 2.180 178.277 176.094 0.006 0.000 1.061 156 V CA 2.295 64.597 62.300 0.003 0.000 1.064 156 V CB -0.535 31.293 31.823 0.009 0.000 0.670 156 V HN 0.558 nan 8.190 nan 0.000 0.461 157 E N -0.012 120.197 120.200 0.015 0.000 2.150 157 E HA -0.276 4.075 4.350 0.000 0.000 0.193 157 E C 2.405 179.012 176.600 0.011 0.000 0.985 157 E CA 1.334 57.745 56.400 0.019 0.000 0.814 157 E CB -0.212 29.502 29.700 0.024 0.000 0.752 157 E HN 0.650 nan 8.360 nan 0.000 0.466 158 R N 0.139 120.643 120.500 0.006 0.000 2.073 158 R HA -0.047 4.293 4.340 0.000 0.000 0.229 158 R C 2.278 178.575 176.300 -0.004 0.000 1.120 158 R CA 1.172 57.273 56.100 0.002 0.000 0.967 158 R CB -0.273 30.028 30.300 0.002 0.000 0.862 158 R HN 0.170 nan 8.270 nan 0.000 0.436 159 A N 1.392 124.206 122.820 -0.010 0.000 1.940 159 A HA -0.192 4.128 4.320 0.000 0.000 0.219 159 A C 1.689 179.264 177.584 -0.016 0.000 1.176 159 A CA 1.669 53.694 52.037 -0.020 0.000 0.631 159 A CB -0.569 18.413 19.000 -0.031 0.000 0.814 159 A HN 0.418 nan 8.150 nan 0.000 0.446 160 N N -0.319 118.377 118.700 -0.008 0.000 2.120 160 N HA -0.167 4.573 4.740 0.000 0.000 0.188 160 N C 1.872 177.380 175.510 -0.004 0.000 1.024 160 N CA 1.565 54.613 53.050 -0.004 0.000 0.852 160 N CB -0.508 37.985 38.487 0.010 0.000 1.003 160 N HN 0.700 nan 8.380 nan 0.000 0.424 161 R N 1.064 121.563 120.500 -0.001 0.000 2.092 161 R HA 0.023 4.363 4.340 0.000 0.000 0.231 161 R C 2.112 178.410 176.300 -0.003 0.000 1.119 161 R CA 0.694 56.793 56.100 -0.002 0.000 0.970 161 R CB -0.315 29.986 30.300 0.002 0.000 0.864 161 R HN 0.166 nan 8.270 nan 0.000 0.440 162 L N 0.883 122.103 121.223 -0.005 0.000 2.017 162 L HA -0.209 4.131 4.340 0.000 0.000 0.208 162 L C 2.590 179.457 176.870 -0.006 0.000 1.073 162 L CA 0.894 55.731 54.840 -0.006 0.000 0.745 162 L CB -0.512 41.540 42.059 -0.011 0.000 0.894 162 L HN 0.278 nan 8.230 nan 0.000 0.432 163 L N 0.145 121.362 121.223 -0.010 0.000 1.994 163 L HA -0.226 4.114 4.340 0.000 0.000 0.208 163 L C 2.475 179.342 176.870 -0.005 0.000 1.071 163 L CA 1.896 56.730 54.840 -0.009 0.000 0.745 163 L CB -0.440 41.611 42.059 -0.015 0.000 0.892 163 L HN 0.050 nan 8.230 nan 0.000 0.431 164 K N -0.604 119.791 120.400 -0.008 0.000 2.147 164 K HA -0.147 4.173 4.320 0.000 0.000 0.205 164 K C 1.773 178.371 176.600 -0.003 0.000 1.049 164 K CA 1.294 57.575 56.287 -0.010 0.000 0.936 164 K CB -0.168 32.322 32.500 -0.017 0.000 0.722 164 K HN 0.402 nan 8.250 nan 0.000 0.446 165 D N 0.639 121.039 120.400 -0.001 0.000 2.117 165 D HA -0.147 4.493 4.640 0.000 0.000 0.198 165 D C 1.790 178.096 176.300 0.010 0.000 0.982 165 D CA 1.119 55.121 54.000 0.004 0.000 0.828 165 D CB 0.040 40.843 40.800 0.004 0.000 0.967 165 D HN -0.038 nan 8.370 nan 0.000 0.464 166 K N 1.075 121.482 120.400 0.011 0.000 2.097 166 K HA -0.035 4.285 4.320 0.000 0.000 0.206 166 K C 2.050 178.666 176.600 0.026 0.000 1.049 166 K CA 0.696 56.995 56.287 0.019 0.000 0.933 166 K CB -0.526 31.984 32.500 0.017 0.000 0.717 166 K HN 0.149 nan 8.250 nan 0.000 0.442 167 I N 0.034 120.617 120.570 0.022 0.000 2.226 167 I HA -0.250 3.920 4.170 0.000 0.000 0.245 167 I C 2.694 178.832 176.117 0.034 0.000 1.100 167 I CA 1.164 62.481 61.300 0.027 0.000 1.374 167 I CB -0.225 37.783 38.000 0.013 0.000 1.057 167 I HN 0.231 nan 8.210 nan 0.000 0.413 168 R N 0.640 121.155 120.500 0.024 0.000 2.066 168 R HA -0.129 4.211 4.340 0.000 0.000 0.232 168 R C 2.326 178.643 176.300 0.029 0.000 1.131 168 R CA 1.506 57.622 56.100 0.026 0.000 0.955 168 R CB -0.160 30.148 30.300 0.013 0.000 0.851 168 R HN 0.145 nan 8.270 nan 0.000 0.432 169 V N 1.729 121.657 119.914 0.023 0.000 2.295 169 V HA -0.265 3.856 4.120 0.000 0.000 0.246 169 V C 2.409 178.517 176.094 0.025 0.000 1.049 169 V CA 1.744 64.056 62.300 0.020 0.000 1.024 169 V CB -0.424 31.410 31.823 0.018 0.000 0.648 169 V HN 0.326 nan 8.190 nan 0.000 0.447 170 L N 0.101 121.346 121.223 0.037 0.000 2.046 170 L HA -0.127 4.213 4.340 0.000 0.000 0.208 170 L C 2.749 179.653 176.870 0.057 0.000 1.077 170 L CA 1.578 56.445 54.840 0.045 0.000 0.747 170 L CB -0.941 41.155 42.059 0.061 0.000 0.896 170 L HN 0.341 nan 8.230 nan 0.000 0.432 171 A N 0.102 122.976 122.820 0.089 0.000 1.877 171 A HA -0.216 4.104 4.320 0.000 0.000 0.216 171 A C 2.196 179.825 177.584 0.075 0.000 1.186 171 A CA 1.652 53.791 52.037 0.171 0.000 0.620 171 A CB -0.507 18.604 19.000 0.185 0.000 0.822 171 A HN 0.430 nan 8.150 nan 0.000 0.443 172 E N -0.760 119.464 120.200 0.039 0.000 2.160 172 E HA -0.129 4.221 4.350 0.000 0.000 0.195 172 E C 2.013 178.578 176.600 -0.058 0.000 0.991 172 E CA 0.674 57.070 56.400 -0.006 0.000 0.810 172 E CB -0.324 29.379 29.700 0.004 0.000 0.742 172 E HN 0.638 nan 8.360 nan 0.000 0.466 173 G N 0.984 109.758 108.800 -0.044 0.000 2.443 173 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 173 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 173 G C 1.005 175.831 174.900 -0.122 0.000 1.131 173 G CA 0.666 45.730 45.100 -0.060 0.000 0.775 173 G HN 0.128 nan 8.290 nan 0.000 0.547 174 D N -0.062 120.215 120.400 -0.205 0.000 2.342 174 D HA 0.247 4.887 4.640 0.000 0.000 0.221 174 D C 1.779 177.654 176.300 -0.708 0.000 1.101 174 D CA 0.657 54.421 54.000 -0.393 0.000 0.837 174 D CB 0.170 40.715 40.800 -0.425 0.000 0.938 174 D HN 0.352 nan 8.370 nan 0.000 0.508 175 G N 0.823 109.337 108.800 -0.478 0.000 2.141 175 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 175 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 175 G C -0.115 174.590 174.900 -0.326 0.000 0.982 175 G CA -0.528 44.339 45.100 -0.389 0.000 0.662 175 G HN 0.195 nan 8.290 nan 0.000 0.527 176 F N 0.989 120.936 119.950 -0.005 0.000 2.293 176 F HA 0.604 5.131 4.527 0.000 0.000 0.370 176 F C 1.453 177.248 175.800 -0.008 0.000 1.090 176 F CA -1.517 56.478 58.000 -0.007 0.000 1.133 176 F CB 1.093 40.088 39.000 -0.008 0.000 1.360 176 F HN -0.091 nan 8.300 nan 0.000 0.489 177 M N 0.932 120.617 119.600 0.142 0.000 2.349 177 M HA 0.003 4.483 4.480 0.000 0.000 0.266 177 M C 1.234 177.574 176.300 0.066 0.000 1.076 177 M CA 1.215 56.560 55.300 0.075 0.000 1.126 177 M CB -0.424 32.201 32.600 0.043 0.000 1.392 177 M HN 0.333 nan 8.290 nan 0.000 0.440 178 K N -0.262 120.182 120.400 0.074 0.000 4.055 178 K HA 0.330 4.650 4.320 0.000 0.000 0.274 178 K C 0.490 177.101 176.600 0.018 0.000 0.996 178 K CA -0.642 55.666 56.287 0.034 0.000 1.764 178 K CB -0.205 32.308 32.500 0.021 0.000 3.206 178 K HN -0.008 nan 8.250 nan 0.000 0.889 179 R N 1.160 121.650 120.500 -0.016 0.000 2.590 179 R HA 0.188 4.529 4.340 0.000 0.000 0.274 179 R C -0.190 176.033 176.300 -0.128 0.000 1.061 179 R CA -0.010 56.054 56.100 -0.061 0.000 1.081 179 R CB 0.078 30.337 30.300 -0.068 0.000 0.984 179 R HN 0.281 nan 8.270 nan 0.000 0.448 180 I N 6.453 126.909 120.570 -0.190 0.000 2.395 180 I HA 0.217 4.388 4.170 0.000 0.000 0.289 180 I C -1.887 173.984 176.117 -0.410 0.000 1.023 180 I CA -2.401 58.652 61.300 -0.411 0.000 1.350 180 I CB 1.552 39.402 38.000 -0.249 0.000 1.409 180 I HN 0.469 nan 8.210 nan 0.000 0.507 181 P HA 0.011 nan 4.420 nan 0.000 0.265 181 P C 0.664 177.824 177.300 -0.233 0.000 1.193 181 P CA 0.121 63.012 63.100 -0.348 0.000 0.765 181 P CB 0.434 31.910 31.700 -0.373 0.000 0.823 182 T N 1.040 115.507 114.554 -0.146 0.000 2.685 182 T HA -0.209 4.141 4.350 0.000 0.000 0.268 182 T C 1.713 176.363 174.700 -0.083 0.000 1.034 182 T CA 2.356 64.397 62.100 -0.099 0.000 1.149 182 T CB -0.734 68.093 68.868 -0.068 0.000 0.860 182 T HN 0.609 nan 8.240 nan 0.000 0.449 183 S N 0.989 116.642 115.700 -0.079 0.000 2.481 183 S HA 0.046 4.516 4.470 0.000 0.000 0.231 183 S C 1.671 176.242 174.600 -0.049 0.000 0.996 183 S CA 0.490 58.659 58.200 -0.052 0.000 0.942 183 S CB -0.215 62.963 63.200 -0.037 0.000 0.768 183 S HN 0.502 nan 8.310 nan 0.000 0.520 184 K N 0.520 120.871 120.400 -0.081 0.000 2.367 184 K HA 0.207 4.528 4.320 0.000 0.000 0.194 184 K C 2.100 178.674 176.600 -0.044 0.000 1.027 184 K CA 0.043 56.300 56.287 -0.049 0.000 1.075 184 K CB 0.021 32.468 32.500 -0.088 0.000 0.845 184 K HN 0.437 nan 8.250 nan 0.000 0.529 185 Q N 0.438 120.196 119.800 -0.070 0.000 2.061 185 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 185 Q C 2.224 178.209 176.000 -0.026 0.000 0.984 185 Q CA 1.742 57.512 55.803 -0.054 0.000 0.846 185 Q CB -0.301 28.399 28.738 -0.064 0.000 0.902 185 Q HN 0.439 nan 8.270 nan 0.000 0.421 186 G N 1.015 109.800 108.800 -0.026 0.000 2.491 186 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 186 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 186 G C 1.147 176.045 174.900 -0.003 0.000 1.180 186 G CA 0.945 46.035 45.100 -0.017 0.000 0.774 186 G HN 0.325 nan 8.290 nan 0.000 0.562 187 E N -0.389 119.813 120.200 0.003 0.000 2.107 187 E HA 0.029 4.380 4.350 0.000 0.000 0.191 187 E C 2.470 179.085 176.600 0.025 0.000 0.982 187 E CA 0.277 56.683 56.400 0.010 0.000 0.809 187 E CB -0.095 29.612 29.700 0.012 0.000 0.756 187 E HN 0.408 nan 8.360 nan 0.000 0.459 188 L N 0.831 122.073 121.223 0.032 0.000 2.093 188 L HA -0.155 4.185 4.340 0.000 0.000 0.208 188 L C 2.334 179.231 176.870 0.044 0.000 1.085 188 L CA 0.536 55.407 54.840 0.050 0.000 0.755 188 L CB -0.024 42.073 42.059 0.063 0.000 0.904 188 L HN 0.152 nan 8.230 nan 0.000 0.435 189 L N -0.027 121.211 121.223 0.026 0.000 2.017 189 L HA -0.141 4.200 4.340 0.000 0.000 0.208 189 L C 2.603 179.496 176.870 0.038 0.000 1.073 189 L CA 2.087 56.941 54.840 0.023 0.000 0.745 189 L CB -0.869 41.194 42.059 0.006 0.000 0.894 189 L HN 0.244 nan 8.230 nan 0.000 0.432 190 A N -0.658 122.184 122.820 0.036 0.000 1.908 190 A HA -0.298 4.023 4.320 0.000 0.000 0.218 190 A C 2.475 180.116 177.584 0.095 0.000 1.181 190 A CA 2.155 54.223 52.037 0.052 0.000 0.627 190 A CB -0.668 18.348 19.000 0.027 0.000 0.818 190 A HN 0.521 nan 8.150 nan 0.000 0.445 191 K N -0.479 119.972 120.400 0.085 0.000 2.057 191 K HA -0.051 4.270 4.320 0.000 0.000 0.206 191 K C 2.150 178.851 176.600 0.169 0.000 1.050 191 K CA 1.143 57.508 56.287 0.131 0.000 0.935 191 K CB -0.311 32.242 32.500 0.088 0.000 0.715 191 K HN 0.370 nan 8.250 nan 0.000 0.439 192 A N 1.349 124.231 122.820 0.104 0.000 1.930 192 A HA -0.167 4.153 4.320 0.000 0.000 0.217 192 A C 2.095 179.721 177.584 0.070 0.000 1.175 192 A CA 1.561 53.645 52.037 0.078 0.000 0.627 192 A CB -0.475 18.553 19.000 0.046 0.000 0.815 192 A HN 0.524 nan 8.150 nan 0.000 0.443 193 M N -1.795 117.854 119.600 0.081 0.000 2.175 193 M HA -0.121 4.359 4.480 0.000 0.000 0.264 193 M C 2.109 178.468 176.300 0.098 0.000 1.063 193 M CA 2.055 57.390 55.300 0.058 0.000 1.119 193 M CB -0.299 32.333 32.600 0.054 0.000 1.377 193 M HN 0.535 nan 8.290 nan 0.000 0.415 194 Y N 1.008 121.355 120.300 0.080 0.000 2.114 194 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 194 Y C 2.228 178.214 175.900 0.143 0.000 1.143 194 Y CA 2.053 60.262 58.100 0.181 0.000 1.135 194 Y CB -0.874 37.651 38.460 0.107 0.000 0.980 194 Y HN 0.294 nan 8.280 nan 0.000 0.499 195 A N 0.484 123.262 122.820 -0.070 0.000 1.933 195 A HA -0.133 4.187 4.320 0.000 0.000 0.218 195 A C 2.307 179.795 177.584 -0.159 0.000 1.175 195 A CA 1.816 53.741 52.037 -0.187 0.000 0.628 195 A CB -1.102 17.904 19.000 0.011 0.000 0.814 195 A HN 0.588 nan 8.150 nan 0.000 0.444 196 L N -0.770 120.386 121.223 -0.112 0.000 2.240 196 L HA -0.092 4.248 4.340 0.000 0.000 0.211 196 L C 2.083 178.805 176.870 -0.247 0.000 1.106 196 L CA 0.733 55.497 54.840 -0.127 0.000 0.793 196 L CB -0.412 41.595 42.059 -0.086 0.000 0.927 196 L HN 0.381 nan 8.230 nan 0.000 0.446 197 N N -1.269 117.216 118.700 -0.357 0.000 2.322 197 N HA -0.015 4.726 4.740 0.000 0.000 0.186 197 N C 0.804 175.808 175.510 -0.844 0.000 1.037 197 N CA 0.863 53.554 53.050 -0.599 0.000 0.869 197 N CB 0.046 38.099 38.487 -0.725 0.000 1.036 197 N HN 0.275 nan 8.380 nan 0.000 0.439 198 H N 1.934 120.733 119.070 -0.452 0.000 2.652 198 H HA 0.107 4.663 4.556 0.000 0.000 0.233 198 H C 0.237 175.391 175.328 -0.290 0.000 1.762 198 H CA -0.576 55.233 56.048 -0.399 0.000 1.285 198 H CB -0.923 28.689 29.762 -0.249 0.000 1.668 198 H HN 0.072 nan 8.280 nan 0.000 0.550 199 F N 0.000 119.855 119.950 -0.158 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 57.917 58.000 -0.138 0.000 1.383 199 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574