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 1asw_1_A DATA FIRST_RESID 50 DATA SEQUENCE REPRGLGPLQ IWQTDFTLEP RXAPRSWLAV TVDTASSAIV VTQHGRVTSV DATA SEQUENCE AAQHHWATAI AVLGRPKAIK TDNGSCFTSK STREWLARWG IAHTTGIPGN DATA SEQUENCE SQGQAXVERA NRLLKDKIRV LAEGDGFXKR IPTSKQGELL AKAXYALNHF DATA SEQUENCE ER 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 50 R HA 0.000 nan 4.340 nan 0.000 0.208 50 R C 0.000 176.290 176.300 -0.016 0.000 0.893 50 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 50 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 51 E N 3.846 124.039 120.200 -0.011 0.000 2.565 51 E HA -0.042 4.308 4.350 0.001 0.000 0.268 51 E C -1.793 174.803 176.600 -0.006 0.000 1.000 51 E CA -0.401 55.995 56.400 -0.007 0.000 0.964 51 E CB 0.796 30.494 29.700 -0.004 0.000 0.955 51 E HN 0.257 nan 8.360 nan 0.000 0.459 52 P HA 0.062 nan 4.420 nan 0.000 0.249 52 P C -0.829 176.476 177.300 0.008 0.000 1.544 52 P CA -0.164 62.937 63.100 0.002 0.000 0.932 52 P CB -0.013 31.690 31.700 0.004 0.000 1.524 53 R N 0.455 120.958 120.500 0.006 0.000 2.093 53 R HA -0.036 4.305 4.340 0.001 0.000 0.372 53 R C 0.444 176.750 176.300 0.010 0.000 1.105 53 R CA 0.906 57.012 56.100 0.010 0.000 0.794 53 R CB -2.453 27.856 30.300 0.015 0.000 2.512 53 R HN 0.542 nan 8.270 nan 0.000 0.483 54 G N 2.479 111.283 108.800 0.007 0.000 2.564 54 G HA2 -0.341 3.619 3.960 0.001 0.000 0.273 54 G HA3 -0.341 3.619 3.960 0.001 0.000 0.273 54 G C 0.735 175.639 174.900 0.007 0.000 1.242 54 G CA 0.059 45.163 45.100 0.007 0.000 0.951 54 G HN 0.912 nan 8.290 nan 0.000 0.564 55 L N 2.400 123.628 121.223 0.008 0.000 2.612 55 L HA 0.357 4.698 4.340 0.001 0.000 0.230 55 L C 2.100 178.976 176.870 0.010 0.000 1.140 55 L CA 0.195 55.040 54.840 0.008 0.000 0.896 55 L CB -0.917 41.147 42.059 0.008 0.000 1.065 55 L HN 0.755 nan 8.230 nan 0.000 0.447 56 G N 0.962 109.770 108.800 0.013 0.000 2.699 56 G HA2 0.197 4.157 3.960 0.001 0.000 0.246 56 G HA3 0.197 4.157 3.960 0.001 0.000 0.246 56 G C -2.399 172.512 174.900 0.018 0.000 1.219 56 G CA -0.713 44.397 45.100 0.017 0.000 0.866 56 G HN -0.016 nan 8.290 nan 0.000 0.572 57 P HA 0.103 nan 4.420 nan 0.000 0.268 57 P C 0.207 177.521 177.300 0.024 0.000 1.208 57 P CA -0.149 62.966 63.100 0.025 0.000 0.777 57 P CB 0.478 32.198 31.700 0.033 0.000 0.875 58 L N 1.904 123.138 121.223 0.018 0.000 2.461 58 L HA 0.046 4.387 4.340 0.001 0.000 0.272 58 L C 0.851 177.729 176.870 0.013 0.000 1.197 58 L CA -0.119 54.726 54.840 0.007 0.000 0.836 58 L CB -0.243 41.815 42.059 -0.002 0.000 1.105 58 L HN 0.319 nan 8.230 nan 0.000 0.477 59 Q N 3.523 123.316 119.800 -0.012 0.000 2.664 59 Q HA 0.439 4.780 4.340 0.001 0.000 0.223 59 Q C -0.881 175.073 176.000 -0.078 0.000 1.298 59 Q CA 0.608 56.402 55.803 -0.016 0.000 0.965 59 Q CB -0.073 28.628 28.738 -0.060 0.000 1.510 59 Q HN 0.368 nan 8.270 nan 0.000 0.567 60 I N 1.555 122.138 120.570 0.023 0.000 2.465 60 I HA 0.482 4.652 4.170 0.001 0.000 0.291 60 I C -0.796 175.461 176.117 0.235 0.000 1.014 60 I CA -0.962 60.352 61.300 0.022 0.000 1.093 60 I CB 1.358 39.372 38.000 0.023 0.000 1.267 60 I HN 0.339 nan 8.210 nan 0.000 0.431 61 W N 3.997 125.282 121.300 -0.025 0.000 2.647 61 W HA 0.576 5.236 4.660 0.000 0.000 0.353 61 W C -0.470 176.055 176.519 0.009 0.000 1.080 61 W CA -0.974 56.370 57.345 -0.003 0.000 1.208 61 W CB 0.872 30.333 29.460 0.001 0.000 1.396 61 W HN 0.332 nan 8.180 nan 0.000 0.573 62 Q N 0.783 120.743 119.800 0.267 0.000 2.337 62 Q HA 0.607 4.948 4.340 0.001 0.000 0.270 62 Q C -0.717 175.375 176.000 0.154 0.000 1.043 62 Q CA -0.426 55.470 55.803 0.155 0.000 0.794 62 Q CB 2.752 31.541 28.738 0.086 0.000 1.281 62 Q HN 0.191 nan 8.270 nan 0.000 0.446 63 T N 1.440 116.070 114.554 0.127 0.000 2.900 63 T HA 0.557 4.907 4.350 0.001 0.000 0.295 63 T C -1.342 173.328 174.700 -0.050 0.000 1.044 63 T CA -0.548 61.609 62.100 0.096 0.000 0.995 63 T CB 1.678 70.767 68.868 0.368 0.000 1.072 63 T HN 0.597 nan 8.240 nan 0.000 0.473 64 D N -0.010 120.352 120.400 -0.063 0.000 2.665 64 D HA 0.562 5.202 4.640 0.001 0.000 0.287 64 D C -1.789 174.498 176.300 -0.022 0.000 1.266 64 D CA -0.522 53.530 54.000 0.086 0.000 0.830 64 D CB 1.202 42.064 40.800 0.103 0.000 1.356 64 D HN 0.310 nan 8.370 nan 0.000 0.437 65 F N 0.178 120.207 119.950 0.132 0.000 2.508 65 F HA 0.609 5.136 4.527 0.001 0.000 0.325 65 F C 0.328 176.318 175.800 0.318 0.000 1.090 65 F CA -0.348 57.729 58.000 0.128 0.000 0.945 65 F CB 2.500 41.460 39.000 -0.067 0.000 1.156 65 F HN 0.068 nan 8.300 nan 0.000 0.463 66 T N 4.077 118.954 114.554 0.539 0.000 2.916 66 T HA 0.502 4.852 4.350 0.001 0.000 0.298 66 T C -1.767 172.990 174.700 0.095 0.000 1.031 66 T CA -0.564 61.728 62.100 0.322 0.000 0.993 66 T CB 0.940 69.896 68.868 0.148 0.000 1.045 66 T HN 0.450 nan 8.240 nan 0.000 0.454 67 L N 4.160 125.193 121.223 -0.318 0.000 2.290 67 L HA 0.705 5.045 4.340 0.001 0.000 0.284 67 L C -0.275 176.386 176.870 -0.349 0.000 1.078 67 L CA -0.037 54.363 54.840 -0.734 0.000 0.815 67 L CB 0.980 42.416 42.059 -1.038 0.000 1.162 67 L HN 0.680 nan 8.230 nan 0.000 0.435 68 E N 6.565 126.594 120.200 -0.286 0.000 2.437 68 E HA 0.443 4.793 4.350 0.001 0.000 0.238 68 E C -2.263 174.246 176.600 -0.153 0.000 0.969 68 E CA -2.199 54.105 56.400 -0.160 0.000 0.759 68 E CB 1.290 30.941 29.700 -0.082 0.000 1.283 68 E HN 0.396 nan 8.360 nan 0.000 0.416 69 P HA -0.081 nan 4.420 nan 0.000 0.221 69 P C -0.035 177.215 177.300 -0.084 0.000 1.145 69 P CA 0.719 63.746 63.100 -0.121 0.000 0.795 69 P CB 0.227 31.863 31.700 -0.106 0.000 0.775 73 P HA -0.001 nan 4.420 nan 0.000 0.229 73 P C 0.409 177.707 177.300 -0.002 0.000 1.160 73 P CA 0.749 63.836 63.100 -0.021 0.000 0.777 73 P CB 0.133 31.827 31.700 -0.010 0.000 0.814 74 R N 0.696 121.195 120.500 -0.002 0.000 3.570 74 R HA 0.184 4.524 4.340 0.001 0.000 0.233 74 R C 1.202 177.514 176.300 0.020 0.000 1.492 74 R CA -0.013 56.106 56.100 0.031 0.000 1.504 74 R CB -0.267 30.037 30.300 0.007 0.000 1.314 74 R HN 0.161 nan 8.270 nan 0.000 0.687 75 S N -0.816 114.878 115.700 -0.009 0.000 2.558 75 S HA 0.021 4.492 4.470 0.001 0.000 0.217 75 S C 0.195 174.719 174.600 -0.126 0.000 0.975 75 S CA -0.507 57.634 58.200 -0.099 0.000 0.912 75 S CB 0.127 63.216 63.200 -0.185 0.000 0.776 75 S HN 0.430 nan 8.310 nan 0.000 0.526 76 W N 2.277 123.623 121.300 0.077 0.000 2.387 76 W HA 0.515 5.175 4.660 0.000 0.000 0.310 76 W C -0.481 176.177 176.519 0.232 0.000 1.181 76 W CA -0.832 56.606 57.345 0.156 0.000 1.333 76 W CB 0.489 30.043 29.460 0.157 0.000 1.286 76 W HN 0.119 nan 8.180 nan 0.000 0.455 77 L N 4.635 126.114 121.223 0.428 0.000 2.282 77 L HA 0.611 4.952 4.340 0.001 0.000 0.288 77 L C 0.462 177.417 176.870 0.142 0.000 1.033 77 L CA -0.919 54.069 54.840 0.246 0.000 0.807 77 L CB 0.923 43.046 42.059 0.106 0.000 1.209 77 L HN 0.387 nan 8.230 nan 0.000 0.423 78 A N 4.423 127.201 122.820 -0.070 0.000 2.274 78 A HA 0.725 5.046 4.320 0.001 0.000 0.309 78 A C -0.519 176.659 177.584 -0.677 0.000 1.226 78 A CA -0.416 51.121 52.037 -0.834 0.000 0.853 78 A CB 1.034 19.193 19.000 -1.402 0.000 1.146 78 A HN 0.441 nan 8.150 nan 0.000 0.518 79 V N 2.236 121.804 119.914 -0.576 0.000 2.656 79 V HA 0.619 4.739 4.120 0.001 0.000 0.307 79 V C 0.024 176.053 176.094 -0.110 0.000 1.051 79 V CA -0.373 61.803 62.300 -0.206 0.000 0.893 79 V CB 2.117 33.888 31.823 -0.086 0.000 0.999 79 V HN 0.921 nan 8.190 nan 0.000 0.426 80 T N 3.408 118.003 114.554 0.068 0.000 2.841 80 T HA 0.573 4.924 4.350 0.001 0.000 0.283 80 T C -1.022 173.609 174.700 -0.114 0.000 1.000 80 T CA -0.358 61.763 62.100 0.034 0.000 0.977 80 T CB 1.874 70.749 68.868 0.011 0.000 0.979 80 T HN 0.527 nan 8.240 nan 0.000 0.446 81 V N 3.196 123.057 119.914 -0.088 0.000 2.448 81 V HA 0.488 4.609 4.120 0.001 0.000 0.295 81 V C -0.899 175.129 176.094 -0.110 0.000 1.025 81 V CA -0.889 61.355 62.300 -0.094 0.000 0.859 81 V CB 1.709 33.517 31.823 -0.025 0.000 0.988 81 V HN 0.933 nan 8.190 nan 0.000 0.431 82 D N 4.129 124.436 120.400 -0.155 0.000 2.336 82 D HA 0.167 4.808 4.640 0.001 0.000 0.249 82 D C 1.473 177.819 176.300 0.076 0.000 1.213 82 D CA 0.600 54.594 54.000 -0.010 0.000 0.870 82 D CB 1.718 42.508 40.800 -0.017 0.000 1.076 82 D HN 0.775 nan 8.370 nan 0.000 0.483 83 T N 1.247 115.884 114.554 0.138 0.000 2.929 83 T HA -0.126 4.224 4.350 0.001 0.000 0.271 83 T C 1.679 176.425 174.700 0.077 0.000 1.085 83 T CA 0.887 63.043 62.100 0.093 0.000 1.125 83 T CB -0.126 68.796 68.868 0.090 0.000 0.874 83 T HN 0.331 nan 8.240 nan 0.000 0.494 84 A N 1.826 124.700 122.820 0.089 0.000 1.935 84 A HA 0.188 4.509 4.320 0.001 0.000 0.214 84 A C 2.523 180.138 177.584 0.052 0.000 1.178 84 A CA 1.258 53.334 52.037 0.065 0.000 0.640 84 A CB -0.424 18.616 19.000 0.067 0.000 0.825 84 A HN 0.694 nan 8.150 nan 0.000 0.447 85 S N -2.896 112.835 115.700 0.051 0.000 2.539 85 S HA 0.284 4.754 4.470 0.001 0.000 0.221 85 S C 0.728 175.343 174.600 0.026 0.000 0.987 85 S CA 0.850 59.071 58.200 0.036 0.000 0.929 85 S CB 0.126 63.343 63.200 0.029 0.000 0.832 85 S HN 0.650 nan 8.310 nan 0.000 0.492 86 S N 0.169 115.882 115.700 0.021 0.000 3.084 86 S HA -0.161 4.310 4.470 0.001 0.000 0.277 86 S C 0.578 175.164 174.600 -0.023 0.000 1.295 86 S CA 0.527 58.735 58.200 0.013 0.000 1.170 86 S CB -2.117 61.105 63.200 0.038 0.000 1.412 86 S HN 1.325 nan 8.310 nan 0.000 0.669 87 A N 0.237 123.024 122.820 -0.056 0.000 2.445 87 A HA 0.616 4.937 4.320 0.001 0.000 0.242 87 A C 0.139 177.640 177.584 -0.138 0.000 1.075 87 A CA 0.369 52.334 52.037 -0.120 0.000 0.777 87 A CB 0.216 19.138 19.000 -0.131 0.000 1.013 87 A HN 0.508 nan 8.150 nan 0.000 0.493 88 I N 1.266 121.746 120.570 -0.150 0.000 2.608 88 I HA 0.429 4.600 4.170 0.001 0.000 0.295 88 I C -0.838 175.199 176.117 -0.133 0.000 1.049 88 I CA -0.636 60.586 61.300 -0.131 0.000 1.063 88 I CB 2.367 40.316 38.000 -0.085 0.000 1.248 88 I HN 0.334 nan 8.210 nan 0.000 0.424 89 V N 6.449 126.286 119.914 -0.129 0.000 2.540 89 V HA 0.576 4.696 4.120 0.001 0.000 0.302 89 V C -0.700 175.417 176.094 0.038 0.000 1.035 89 V CA -0.732 61.508 62.300 -0.099 0.000 0.873 89 V CB 2.164 33.852 31.823 -0.225 0.000 0.992 89 V HN 0.450 nan 8.190 nan 0.000 0.428 90 V N 4.906 124.851 119.914 0.051 0.000 2.841 90 V HA 0.929 5.049 4.120 0.001 0.000 0.310 90 V C -0.314 175.841 176.094 0.102 0.000 1.090 90 V CA 0.131 62.490 62.300 0.099 0.000 0.930 90 V CB 2.679 34.524 31.823 0.037 0.000 1.014 90 V HN 1.091 nan 8.190 nan 0.000 0.425 91 T N 3.268 117.915 114.554 0.155 0.000 2.896 91 T HA 0.691 5.041 4.350 0.001 0.000 0.297 91 T C -0.874 173.791 174.700 -0.057 0.000 1.108 91 T CA -0.832 61.309 62.100 0.068 0.000 1.004 91 T CB 1.900 70.873 68.868 0.176 0.000 1.159 91 T HN 1.021 nan 8.240 nan 0.000 0.499 92 Q N 0.680 120.318 119.800 -0.270 0.000 2.306 92 Q HA 0.631 4.971 4.340 0.001 0.000 0.265 92 Q C -1.291 174.331 176.000 -0.630 0.000 1.022 92 Q CA -1.076 54.580 55.803 -0.245 0.000 0.853 92 Q CB 1.652 30.340 28.738 -0.083 0.000 1.327 92 Q HN 0.777 nan 8.270 nan 0.000 0.449 93 H N 0.816 119.984 119.070 0.163 0.000 2.865 93 H HA 0.219 4.775 4.556 0.001 0.000 0.362 93 H C 0.286 175.720 175.328 0.178 0.000 1.114 93 H CA -0.370 55.782 56.048 0.173 0.000 1.208 93 H CB 2.301 32.198 29.762 0.225 0.000 1.727 93 H HN 1.014 nan 8.280 nan 0.000 0.534 94 G N 1.667 110.591 108.800 0.207 0.000 2.448 94 G HA2 -0.063 3.897 3.960 0.001 0.000 0.218 94 G HA3 -0.063 3.897 3.960 0.001 0.000 0.218 94 G C 0.567 175.594 174.900 0.213 0.000 1.135 94 G CA 0.323 45.521 45.100 0.164 0.000 0.784 94 G HN 0.269 nan 8.290 nan 0.000 0.543 95 R N -1.002 119.595 120.500 0.162 0.000 2.740 95 R HA 0.376 4.716 4.340 0.001 0.000 0.273 95 R C -1.524 174.581 176.300 -0.325 0.000 0.998 95 R CA -0.833 55.273 56.100 0.010 0.000 0.900 95 R CB 1.589 31.847 30.300 -0.070 0.000 1.223 95 R HN -0.077 nan 8.270 nan 0.000 0.466 96 V N 2.925 122.358 119.914 -0.800 0.000 2.356 96 V HA 0.410 4.531 4.120 0.001 0.000 0.258 96 V C -0.431 175.081 176.094 -0.971 0.000 1.065 96 V CA 0.434 61.861 62.300 -1.456 0.000 0.935 96 V CB 0.236 30.651 31.823 -2.347 0.000 1.061 96 V HN 0.938 nan 8.190 nan 0.000 0.484 97 T N 1.604 115.670 114.554 -0.814 0.000 2.841 97 T HA 0.361 4.711 4.350 0.001 0.000 0.296 97 T C 0.878 175.265 174.700 -0.521 0.000 1.166 97 T CA 0.071 61.841 62.100 -0.550 0.000 1.007 97 T CB 1.541 70.192 68.868 -0.361 0.000 1.253 97 T HN 0.251 nan 8.240 nan 0.000 0.511 98 S N -0.140 115.326 115.700 -0.389 0.000 2.356 98 S HA -0.098 4.373 4.470 0.001 0.000 0.223 98 S C 2.118 176.510 174.600 -0.347 0.000 1.032 98 S CA 1.341 59.348 58.200 -0.321 0.000 1.005 98 S CB -0.539 62.547 63.200 -0.190 0.000 0.867 98 S HN 0.554 nan 8.310 nan 0.000 0.449 99 V N 1.806 121.515 119.914 -0.341 0.000 2.407 99 V HA -0.192 3.928 4.120 0.001 0.000 0.248 99 V C 2.545 178.255 176.094 -0.640 0.000 1.055 99 V CA 1.639 63.667 62.300 -0.453 0.000 1.049 99 V CB -1.081 30.512 31.823 -0.382 0.000 0.662 99 V HN 0.537 nan 8.190 nan 0.000 0.455 100 A N -0.113 122.414 122.820 -0.489 0.000 1.933 100 A HA -0.092 4.229 4.320 0.001 0.000 0.218 100 A C 2.412 179.681 177.584 -0.525 0.000 1.175 100 A CA 1.912 53.665 52.037 -0.474 0.000 0.628 100 A CB -0.655 18.096 19.000 -0.415 0.000 0.814 100 A HN 0.565 nan 8.150 nan 0.000 0.444 101 A N -0.688 121.860 122.820 -0.454 0.000 1.933 101 A HA -0.192 4.128 4.320 0.001 0.000 0.218 101 A C 2.106 179.193 177.584 -0.827 0.000 1.175 101 A CA 1.639 53.259 52.037 -0.695 0.000 0.628 101 A CB -0.481 18.099 19.000 -0.700 0.000 0.814 101 A HN 0.655 nan 8.150 nan 0.000 0.444 102 Q N -1.444 117.941 119.800 -0.691 0.000 2.123 102 Q HA -0.149 4.191 4.340 0.001 0.000 0.199 102 Q C 2.022 177.802 176.000 -0.367 0.000 0.966 102 Q CA 1.368 56.596 55.803 -0.957 0.000 0.845 102 Q CB -0.222 27.881 28.738 -1.059 0.000 0.907 102 Q HN 0.752 nan 8.270 nan 0.000 0.439 103 H N -0.816 118.125 119.070 -0.216 0.000 2.387 103 H HA -0.131 4.425 4.556 0.001 0.000 0.299 103 H C 1.884 177.243 175.328 0.052 0.000 1.090 103 H CA 1.718 57.777 56.048 0.018 0.000 1.332 103 H CB -0.383 29.442 29.762 0.106 0.000 1.386 103 H HN 0.393 nan 8.280 nan 0.000 0.516 104 H N -0.412 118.655 119.070 -0.005 0.000 2.321 104 H HA -0.156 4.401 4.556 0.001 0.000 0.300 104 H C 1.718 177.043 175.328 -0.006 0.000 1.087 104 H CA 1.750 57.759 56.048 -0.064 0.000 1.319 104 H CB -0.267 29.268 29.762 -0.379 0.000 1.379 104 H HN 0.228 nan 8.280 nan 0.000 0.501 105 W N 0.790 122.029 121.300 -0.101 0.000 2.363 105 W HA 0.003 4.663 4.660 0.001 0.000 0.296 105 W C 2.750 179.298 176.519 0.048 0.000 1.212 105 W CA 1.312 58.630 57.345 -0.044 0.000 1.260 105 W CB -1.172 28.265 29.460 -0.037 0.000 1.131 105 W HN 0.439 nan 8.180 nan 0.000 0.530 106 A N 0.388 123.421 122.820 0.356 0.000 1.883 106 A HA -0.222 4.098 4.320 0.001 0.000 0.217 106 A C 2.045 179.721 177.584 0.155 0.000 1.186 106 A CA 2.831 55.071 52.037 0.339 0.000 0.624 106 A CB -1.168 18.091 19.000 0.433 0.000 0.822 106 A HN 0.230 nan 8.150 nan 0.000 0.444 107 T N 0.321 114.921 114.554 0.076 0.000 2.674 107 T HA -0.001 4.349 4.350 0.001 0.000 0.265 107 T C 2.256 176.921 174.700 -0.057 0.000 1.039 107 T CA 1.661 63.762 62.100 0.001 0.000 1.150 107 T CB -0.569 68.269 68.868 -0.050 0.000 0.864 107 T HN 0.617 nan 8.240 nan 0.000 0.427 108 A N 1.061 123.779 122.820 -0.169 0.000 1.940 108 A HA -0.055 4.265 4.320 0.001 0.000 0.219 108 A C 2.291 179.884 177.584 0.016 0.000 1.176 108 A CA 1.284 53.173 52.037 -0.247 0.000 0.631 108 A CB -0.864 17.844 19.000 -0.487 0.000 0.814 108 A HN 0.547 nan 8.150 nan 0.000 0.446 109 I N -0.498 120.184 120.570 0.188 0.000 2.252 109 I HA -0.241 3.929 4.170 0.001 0.000 0.245 109 I C 2.913 179.091 176.117 0.102 0.000 1.102 109 I CA 0.964 62.365 61.300 0.169 0.000 1.385 109 I CB -0.284 37.603 38.000 -0.189 0.000 1.064 109 I HN 0.353 nan 8.210 nan 0.000 0.414 110 A N 0.236 123.103 122.820 0.078 0.000 1.969 110 A HA -0.108 4.213 4.320 0.001 0.000 0.218 110 A C 2.376 179.997 177.584 0.061 0.000 1.169 110 A CA 1.509 53.594 52.037 0.080 0.000 0.635 110 A CB -0.667 18.377 19.000 0.074 0.000 0.810 110 A HN 0.252 nan 8.150 nan 0.000 0.445 111 V N -0.692 119.242 119.914 0.034 0.000 2.379 111 V HA -0.069 4.051 4.120 0.001 0.000 0.243 111 V C 2.140 178.256 176.094 0.036 0.000 1.035 111 V CA 1.670 63.980 62.300 0.017 0.000 1.035 111 V CB -0.452 31.349 31.823 -0.036 0.000 0.673 111 V HN 0.530 nan 8.190 nan 0.000 0.457 112 L N -0.629 120.632 121.223 0.062 0.000 2.664 112 L HA 0.579 4.919 4.340 0.001 0.000 0.233 112 L C 0.968 177.963 176.870 0.207 0.000 1.113 112 L CA 0.597 55.511 54.840 0.123 0.000 0.896 112 L CB 0.156 42.289 42.059 0.123 0.000 1.163 112 L HN 0.506 nan 8.230 nan 0.000 0.497 113 G N 1.031 109.952 108.800 0.201 0.000 2.603 113 G HA2 -0.189 3.772 3.960 0.001 0.000 0.686 113 G HA3 -0.189 3.772 3.960 0.001 0.000 0.686 113 G C -0.789 174.193 174.900 0.137 0.000 1.286 113 G CA -0.829 44.361 45.100 0.151 0.000 0.871 113 G HN 0.140 nan 8.290 nan 0.000 0.568 114 R N 1.192 121.702 120.500 0.016 0.000 2.298 114 R HA 0.530 4.870 4.340 0.001 0.000 0.310 114 R C -1.572 174.552 176.300 -0.294 0.000 1.068 114 R CA -1.035 54.973 56.100 -0.152 0.000 0.957 114 R CB 0.627 30.916 30.300 -0.019 0.000 1.003 114 R HN 0.502 nan 8.270 nan 0.000 0.454 115 P HA 0.177 nan 4.420 nan 0.000 0.278 115 P C -0.599 176.421 177.300 -0.467 0.000 1.266 115 P CA -0.503 62.148 63.100 -0.747 0.000 0.807 115 P CB 1.031 31.741 31.700 -1.649 0.000 1.094 116 K N -0.740 119.460 120.400 -0.333 0.000 2.262 116 K HA 0.325 4.645 4.320 0.001 0.000 0.200 116 K C 0.784 177.246 176.600 -0.230 0.000 1.049 116 K CA 0.582 56.738 56.287 -0.218 0.000 0.979 116 K CB 0.121 32.539 32.500 -0.137 0.000 0.773 116 K HN 0.612 nan 8.250 nan 0.000 0.474 117 A N 0.770 123.418 122.820 -0.286 0.000 2.594 117 A HA 0.714 5.034 4.320 0.001 0.000 0.295 117 A C -1.341 176.093 177.584 -0.250 0.000 1.071 117 A CA -0.692 51.216 52.037 -0.215 0.000 0.685 117 A CB 1.359 20.293 19.000 -0.109 0.000 1.285 117 A HN 0.066 nan 8.150 nan 0.000 0.405 118 I N 1.174 121.643 120.570 -0.168 0.000 2.533 118 I HA 0.387 4.558 4.170 0.001 0.000 0.290 118 I C -0.300 175.860 176.117 0.072 0.000 1.056 118 I CA -0.660 60.585 61.300 -0.091 0.000 1.057 118 I CB 2.200 40.010 38.000 -0.318 0.000 1.240 118 I HN 0.534 nan 8.210 nan 0.000 0.423 119 K N 4.896 125.353 120.400 0.094 0.000 2.213 119 K HA 0.624 4.944 4.320 0.001 0.000 0.270 119 K C -0.585 176.036 176.600 0.035 0.000 1.002 119 K CA -0.079 56.248 56.287 0.068 0.000 0.868 119 K CB 1.713 34.240 32.500 0.046 0.000 1.093 119 K HN 0.865 nan 8.250 nan 0.000 0.454 120 T N -0.538 114.007 114.554 -0.015 0.000 2.716 120 T HA 0.369 4.719 4.350 0.001 0.000 0.286 120 T C -0.244 174.406 174.700 -0.083 0.000 1.052 120 T CA -0.788 61.196 62.100 -0.194 0.000 1.024 120 T CB 1.156 69.611 68.868 -0.688 0.000 1.349 120 T HN 0.543 nan 8.240 nan 0.000 0.525 121 D N -0.097 120.290 120.400 -0.022 0.000 2.469 121 D HA 0.246 4.887 4.640 0.001 0.000 0.278 121 D C 0.392 176.798 176.300 0.176 0.000 1.231 121 D CA -0.809 53.249 54.000 0.097 0.000 1.075 121 D CB -0.075 40.812 40.800 0.144 0.000 1.121 121 D HN 0.489 nan 8.370 nan 0.000 0.571 122 N N -0.970 117.823 118.700 0.156 0.000 2.322 122 N HA 0.172 4.912 4.740 0.001 0.000 0.216 122 N C 0.384 175.995 175.510 0.168 0.000 1.144 122 N CA -0.037 53.103 53.050 0.149 0.000 0.830 122 N CB 0.175 38.709 38.487 0.079 0.000 1.034 122 N HN 0.520 nan 8.380 nan 0.000 0.484 123 G N 0.465 109.415 108.800 0.250 0.000 2.484 123 G HA2 -0.004 3.957 3.960 0.001 0.000 0.235 123 G HA3 -0.004 3.957 3.960 0.001 0.000 0.235 123 G C 1.120 176.036 174.900 0.028 0.000 1.282 123 G CA -0.117 45.044 45.100 0.101 0.000 0.857 123 G HN 0.242 nan 8.290 nan 0.000 0.571 124 S N -0.338 115.309 115.700 -0.089 0.000 2.423 124 S HA -0.225 4.245 4.470 0.001 0.000 0.231 124 S C 2.316 176.819 174.600 -0.162 0.000 1.014 124 S CA 1.467 59.612 58.200 -0.091 0.000 0.965 124 S CB -0.904 62.230 63.200 -0.109 0.000 0.785 124 S HN 1.151 nan 8.310 nan 0.000 0.495 125 C N -0.865 118.214 119.300 -0.367 0.000 2.491 125 C HA 0.365 4.825 4.460 0.001 0.000 0.277 125 C C 1.716 176.454 174.990 -0.421 0.000 1.455 125 C CA -0.494 58.222 59.018 -0.504 0.000 1.758 125 C CB -2.079 25.164 27.740 -0.829 0.000 1.745 125 C HN 0.440 nan 8.230 nan 0.000 0.558 126 F N 1.739 121.724 119.950 0.057 0.000 2.712 126 F HA 0.177 4.704 4.527 0.001 0.000 0.297 126 F C 2.378 178.346 175.800 0.280 0.000 1.114 126 F CA 1.099 59.226 58.000 0.212 0.000 1.305 126 F CB -0.558 38.624 39.000 0.304 0.000 1.086 126 F HN 0.306 nan 8.300 nan 0.000 0.599 127 T N -2.427 112.319 114.554 0.320 0.000 3.105 127 T HA 0.173 4.524 4.350 0.001 0.000 0.253 127 T C 0.766 175.559 174.700 0.155 0.000 1.047 127 T CA 0.048 62.297 62.100 0.248 0.000 0.944 127 T CB -0.769 68.197 68.868 0.165 0.000 1.016 127 T HN 0.052 nan 8.240 nan 0.000 0.544 128 S N 1.129 116.897 115.700 0.114 0.000 2.584 128 S HA 0.239 4.710 4.470 0.001 0.000 0.270 128 S C 1.265 175.924 174.600 0.098 0.000 1.346 128 S CA -0.619 57.621 58.200 0.066 0.000 1.018 128 S CB 1.566 64.775 63.200 0.015 0.000 0.899 128 S HN 0.457 nan 8.310 nan 0.000 0.542 129 K N 0.937 121.381 120.400 0.074 0.000 2.103 129 K HA -0.145 4.176 4.320 0.001 0.000 0.207 129 K C 2.269 178.933 176.600 0.107 0.000 1.048 129 K CA 1.642 57.980 56.287 0.085 0.000 0.930 129 K CB -0.659 31.877 32.500 0.061 0.000 0.716 129 K HN 0.593 nan 8.250 nan 0.000 0.444 130 S N -0.412 115.344 115.700 0.093 0.000 2.353 130 S HA -0.155 4.315 4.470 0.001 0.000 0.222 130 S C 1.828 176.541 174.600 0.188 0.000 1.035 130 S CA 2.094 60.364 58.200 0.118 0.000 1.025 130 S CB -0.628 62.608 63.200 0.060 0.000 0.902 130 S HN 0.546 nan 8.310 nan 0.000 0.440 131 T N 2.778 117.437 114.554 0.175 0.000 2.777 131 T HA -0.000 4.350 4.350 0.001 0.000 0.266 131 T C 2.048 176.930 174.700 0.303 0.000 1.040 131 T CA 0.982 63.237 62.100 0.258 0.000 1.141 131 T CB -0.211 68.800 68.868 0.238 0.000 0.868 131 T HN 0.326 nan 8.240 nan 0.000 0.444 132 R N 1.184 121.831 120.500 0.244 0.000 2.091 132 R HA -0.059 4.282 4.340 0.001 0.000 0.238 132 R C 2.369 178.794 176.300 0.208 0.000 1.136 132 R CA 1.326 57.561 56.100 0.225 0.000 0.959 132 R CB -0.632 29.783 30.300 0.191 0.000 0.856 132 R HN 0.414 nan 8.270 nan 0.000 0.437 133 E N 0.117 120.441 120.200 0.208 0.000 2.106 133 E HA -0.181 4.169 4.350 0.001 0.000 0.192 133 E C 1.767 178.514 176.600 0.245 0.000 0.984 133 E CA 1.053 57.561 56.400 0.180 0.000 0.806 133 E CB -0.399 29.388 29.700 0.146 0.000 0.750 133 E HN 0.390 nan 8.360 nan 0.000 0.458 134 W N 0.351 121.737 121.300 0.143 0.000 2.363 134 W HA -0.062 4.598 4.660 0.001 0.000 0.296 134 W C 1.590 178.257 176.519 0.246 0.000 1.212 134 W CA 1.365 58.839 57.345 0.216 0.000 1.260 134 W CB -0.007 29.613 29.460 0.268 0.000 1.131 134 W HN 0.106 nan 8.180 nan 0.000 0.530 135 L N 0.010 121.529 121.223 0.495 0.000 2.179 135 L HA -0.070 4.270 4.340 0.001 0.000 0.208 135 L C 2.673 179.607 176.870 0.106 0.000 1.096 135 L CA 1.017 56.012 54.840 0.258 0.000 0.779 135 L CB -1.145 40.952 42.059 0.064 0.000 0.922 135 L HN 0.038 nan 8.230 nan 0.000 0.443 136 A N 0.073 122.954 122.820 0.103 0.000 1.930 136 A HA -0.220 4.100 4.320 0.001 0.000 0.217 136 A C 2.429 180.002 177.584 -0.019 0.000 1.175 136 A CA 1.398 53.458 52.037 0.039 0.000 0.627 136 A CB -0.531 18.496 19.000 0.045 0.000 0.815 136 A HN 0.304 nan 8.150 nan 0.000 0.443 137 R N -1.691 118.774 120.500 -0.058 0.000 2.105 137 R HA -0.198 4.142 4.340 0.001 0.000 0.239 137 R C 1.557 177.664 176.300 -0.321 0.000 1.135 137 R CA 1.788 57.765 56.100 -0.205 0.000 0.967 137 R CB -0.278 29.843 30.300 -0.299 0.000 0.861 137 R HN 0.696 nan 8.270 nan 0.000 0.442 138 W N -0.374 120.726 121.300 -0.333 0.000 3.139 138 W HA 0.234 4.894 4.660 0.000 0.000 0.260 138 W C 1.066 177.452 176.519 -0.221 0.000 1.312 138 W CA 0.776 57.920 57.345 -0.334 0.000 1.606 138 W CB 0.444 29.620 29.460 -0.473 0.000 1.118 138 W HN 0.393 nan 8.180 nan 0.000 0.675 139 G N 1.210 110.014 108.800 0.007 0.000 2.176 139 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 139 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 139 G C -0.222 174.657 174.900 -0.034 0.000 1.024 139 G CA -0.223 44.867 45.100 -0.018 0.000 0.755 139 G HN 0.202 nan 8.290 nan 0.000 0.507 140 I N 1.033 121.576 120.570 -0.045 0.000 2.354 140 I HA 0.615 4.786 4.170 0.001 0.000 0.292 140 I C 0.870 176.924 176.117 -0.105 0.000 0.989 140 I CA -0.561 60.656 61.300 -0.138 0.000 1.188 140 I CB 1.738 39.583 38.000 -0.259 0.000 1.342 140 I HN 0.296 nan 8.210 nan 0.000 0.457 141 A N 5.144 127.906 122.820 -0.097 0.000 2.386 141 A HA 0.390 4.710 4.320 0.001 0.000 0.248 141 A C -0.738 176.848 177.584 0.003 0.000 1.082 141 A CA 0.189 52.205 52.037 -0.034 0.000 0.789 141 A CB 0.181 19.160 19.000 -0.035 0.000 1.025 141 A HN 0.761 nan 8.150 nan 0.000 0.490 142 H N -0.302 118.722 119.070 -0.076 0.000 2.679 142 H HA 0.693 5.249 4.556 0.001 0.000 0.360 142 H C -0.769 174.539 175.328 -0.034 0.000 1.105 142 H CA 0.290 56.295 56.048 -0.072 0.000 1.196 142 H CB 1.806 31.545 29.762 -0.039 0.000 1.636 142 H HN 0.686 nan 8.280 nan 0.000 0.531 143 T N 2.207 116.669 114.554 -0.153 0.000 2.912 143 T HA 0.319 4.670 4.350 0.001 0.000 0.299 143 T C 0.596 175.131 174.700 -0.275 0.000 1.052 143 T CA 0.045 62.008 62.100 -0.229 0.000 0.996 143 T CB 0.879 69.693 68.868 -0.089 0.000 1.070 143 T HN 0.773 nan 8.240 nan 0.000 0.465 144 T N 0.513 114.922 114.554 -0.242 0.000 3.069 144 T HA 0.559 4.909 4.350 0.001 0.000 0.252 144 T C 1.344 176.006 174.700 -0.063 0.000 1.053 144 T CA 0.685 62.703 62.100 -0.138 0.000 0.964 144 T CB -0.269 68.533 68.868 -0.109 0.000 1.005 144 T HN 1.490 nan 8.240 nan 0.000 0.532 145 G N 1.769 110.532 108.800 -0.061 0.000 2.481 145 G HA2 -0.087 3.873 3.960 0.001 0.000 0.230 145 G HA3 -0.087 3.873 3.960 0.001 0.000 0.230 145 G C -0.858 174.028 174.900 -0.023 0.000 1.210 145 G CA -0.450 44.631 45.100 -0.032 0.000 0.936 145 G HN 0.495 nan 8.290 nan 0.000 0.583 146 I N 4.080 124.643 120.570 -0.011 0.000 2.331 146 I HA 0.407 4.577 4.170 0.001 0.000 0.292 146 I C -1.601 174.514 176.117 -0.003 0.000 0.998 146 I CA -2.123 59.172 61.300 -0.007 0.000 1.267 146 I CB 1.800 39.798 38.000 -0.003 0.000 1.386 146 I HN 0.289 nan 8.210 nan 0.000 0.476 147 P HA 0.119 nan 4.420 nan 0.000 0.263 147 P C 0.192 177.494 177.300 0.004 0.000 1.247 147 P CA 0.226 63.327 63.100 0.001 0.000 0.876 147 P CB 0.227 31.927 31.700 0.000 0.000 0.928 148 G N 3.714 112.518 108.800 0.007 0.000 2.898 148 G HA2 -0.222 3.738 3.960 0.001 0.000 0.267 148 G HA3 -0.222 3.738 3.960 0.001 0.000 0.267 148 G C 0.472 175.377 174.900 0.008 0.000 1.061 148 G CA -0.224 44.881 45.100 0.009 0.000 1.230 148 G HN 0.651 nan 8.290 nan 0.000 0.569 149 N N 0.475 119.181 118.700 0.009 0.000 2.325 149 N HA 0.056 4.796 4.740 0.001 0.000 0.182 149 N C 1.715 177.232 175.510 0.010 0.000 1.088 149 N CA 1.409 54.464 53.050 0.008 0.000 0.879 149 N CB 0.158 38.649 38.487 0.008 0.000 0.983 149 N HN 1.502 nan 8.380 nan 0.000 0.471 150 S N -0.370 115.337 115.700 0.013 0.000 1.310 150 S HA -0.266 4.204 4.470 0.001 0.000 0.250 150 S C -0.407 174.204 174.600 0.018 0.000 0.626 150 S CA 1.413 59.621 58.200 0.014 0.000 1.079 150 S CB -1.270 61.938 63.200 0.012 0.000 1.140 150 S HN 0.637 nan 8.310 nan 0.000 0.494 151 Q N -0.215 119.596 119.800 0.018 0.000 3.442 151 Q HA 0.454 4.794 4.340 0.001 0.000 0.146 151 Q C 0.018 176.029 176.000 0.019 0.000 0.976 151 Q CA 1.071 56.888 55.803 0.023 0.000 1.262 151 Q CB -0.320 28.433 28.738 0.025 0.000 1.661 151 Q HN 1.008 nan 8.270 nan 0.000 0.602 152 G N 2.433 111.244 108.800 0.019 0.000 2.743 152 G HA2 0.020 3.981 3.960 0.001 0.000 0.206 152 G HA3 0.020 3.981 3.960 0.001 0.000 0.206 152 G C 0.047 174.959 174.900 0.021 0.000 1.115 152 G CA 0.329 45.440 45.100 0.017 0.000 0.782 152 G HN 0.567 nan 8.290 nan 0.000 0.524 153 Q N 1.302 121.117 119.800 0.025 0.000 2.945 153 Q HA 0.618 4.958 4.340 0.001 0.000 0.323 153 Q C 0.724 176.743 176.000 0.031 0.000 1.188 153 Q CA -0.246 55.575 55.803 0.030 0.000 0.929 153 Q CB 0.090 28.847 28.738 0.032 0.000 1.531 153 Q HN 0.263 nan 8.270 nan 0.000 0.444 157 E N 0.675 120.895 120.200 0.034 0.000 2.085 157 E HA -0.273 4.077 4.350 0.001 0.000 0.194 157 E C 2.046 178.662 176.600 0.027 0.000 0.994 157 E CA 1.824 58.245 56.400 0.035 0.000 0.801 157 E CB -0.135 29.586 29.700 0.036 0.000 0.743 157 E HN 0.559 nan 8.360 nan 0.000 0.453 158 R N 0.778 121.291 120.500 0.021 0.000 2.096 158 R HA -0.133 4.207 4.340 0.001 0.000 0.235 158 R C 2.256 178.565 176.300 0.015 0.000 1.127 158 R CA 1.266 57.376 56.100 0.016 0.000 0.968 158 R CB -0.184 30.124 30.300 0.013 0.000 0.861 158 R HN 0.138 nan 8.270 nan 0.000 0.440 159 A N 1.282 124.111 122.820 0.014 0.000 1.902 159 A HA -0.200 4.120 4.320 0.001 0.000 0.217 159 A C 1.788 179.379 177.584 0.011 0.000 1.181 159 A CA 1.710 53.752 52.037 0.009 0.000 0.623 159 A CB -0.647 18.354 19.000 0.002 0.000 0.818 159 A HN 0.412 nan 8.150 nan 0.000 0.443 160 N N -0.028 118.682 118.700 0.018 0.000 2.069 160 N HA -0.159 4.581 4.740 0.001 0.000 0.191 160 N C 1.843 177.365 175.510 0.019 0.000 1.031 160 N CA 1.709 54.774 53.050 0.024 0.000 0.852 160 N CB -0.435 38.075 38.487 0.039 0.000 1.018 160 N HN 0.585 nan 8.380 nan 0.000 0.423 161 R N 0.336 120.846 120.500 0.018 0.000 2.092 161 R HA 0.054 4.394 4.340 0.001 0.000 0.231 161 R C 2.274 178.581 176.300 0.011 0.000 1.119 161 R CA 0.705 56.813 56.100 0.013 0.000 0.970 161 R CB -0.436 29.872 30.300 0.012 0.000 0.864 161 R HN 0.217 nan 8.270 nan 0.000 0.440 162 L N 0.363 121.592 121.223 0.012 0.000 2.093 162 L HA -0.159 4.181 4.340 0.001 0.000 0.208 162 L C 2.280 179.159 176.870 0.014 0.000 1.085 162 L CA 0.546 55.394 54.840 0.012 0.000 0.755 162 L CB -0.334 41.734 42.059 0.015 0.000 0.904 162 L HN 0.143 nan 8.230 nan 0.000 0.435 163 L N 0.116 121.347 121.223 0.013 0.000 2.027 163 L HA -0.187 4.153 4.340 0.001 0.000 0.206 163 L C 2.473 179.351 176.870 0.014 0.000 1.074 163 L CA 1.821 56.670 54.840 0.014 0.000 0.745 163 L CB -0.605 41.461 42.059 0.012 0.000 0.898 163 L HN 0.106 nan 8.230 nan 0.000 0.433 164 K N -0.695 119.711 120.400 0.010 0.000 2.147 164 K HA -0.156 4.164 4.320 0.001 0.000 0.205 164 K C 1.664 178.269 176.600 0.009 0.000 1.049 164 K CA 1.353 57.643 56.287 0.006 0.000 0.936 164 K CB -0.123 32.376 32.500 -0.001 0.000 0.722 164 K HN 0.357 nan 8.250 nan 0.000 0.446 165 D N 0.736 121.143 120.400 0.011 0.000 2.117 165 D HA -0.148 4.492 4.640 0.001 0.000 0.198 165 D C 1.796 178.107 176.300 0.018 0.000 0.982 165 D CA 1.148 55.155 54.000 0.012 0.000 0.828 165 D CB -0.031 40.775 40.800 0.009 0.000 0.967 165 D HN -0.021 nan 8.370 nan 0.000 0.464 166 K N 0.944 121.356 120.400 0.021 0.000 2.097 166 K HA -0.010 4.310 4.320 0.001 0.000 0.205 166 K C 2.037 178.659 176.600 0.037 0.000 1.050 166 K CA 0.639 56.944 56.287 0.030 0.000 0.938 166 K CB -0.451 32.068 32.500 0.032 0.000 0.718 166 K HN 0.121 nan 8.250 nan 0.000 0.442 167 I N 0.255 120.845 120.570 0.033 0.000 2.226 167 I HA -0.268 3.902 4.170 0.001 0.000 0.245 167 I C 2.655 178.799 176.117 0.045 0.000 1.100 167 I CA 1.268 62.591 61.300 0.039 0.000 1.374 167 I CB -0.260 37.756 38.000 0.025 0.000 1.057 167 I HN 0.243 nan 8.210 nan 0.000 0.413 168 R N 0.758 121.278 120.500 0.033 0.000 2.081 168 R HA -0.148 4.192 4.340 0.001 0.000 0.235 168 R C 2.266 178.587 176.300 0.036 0.000 1.131 168 R CA 1.559 57.679 56.100 0.033 0.000 0.960 168 R CB -0.178 30.134 30.300 0.020 0.000 0.856 168 R HN 0.160 nan 8.270 nan 0.000 0.436 169 V N 1.438 121.370 119.914 0.031 0.000 2.358 169 V HA -0.232 3.889 4.120 0.001 0.000 0.246 169 V C 2.376 178.490 176.094 0.033 0.000 1.047 169 V CA 1.615 63.931 62.300 0.026 0.000 1.035 169 V CB -0.310 31.527 31.823 0.024 0.000 0.658 169 V HN 0.336 nan 8.190 nan 0.000 0.452 170 L N -0.172 121.080 121.223 0.048 0.000 2.072 170 L HA -0.087 4.253 4.340 0.001 0.000 0.205 170 L C 2.731 179.643 176.870 0.070 0.000 1.079 170 L CA 1.398 56.273 54.840 0.058 0.000 0.752 170 L CB -0.828 41.277 42.059 0.077 0.000 0.906 170 L HN 0.347 nan 8.230 nan 0.000 0.436 171 A N 0.258 123.140 122.820 0.103 0.000 1.877 171 A HA -0.222 4.099 4.320 0.001 0.000 0.216 171 A C 2.159 179.793 177.584 0.084 0.000 1.186 171 A CA 1.697 53.845 52.037 0.185 0.000 0.620 171 A CB -0.464 18.652 19.000 0.194 0.000 0.822 171 A HN 0.444 nan 8.150 nan 0.000 0.443 172 E N -0.691 119.535 120.200 0.043 0.000 2.110 172 E HA -0.108 4.242 4.350 0.001 0.000 0.193 172 E C 2.080 178.647 176.600 -0.055 0.000 0.988 172 E CA 0.664 57.062 56.400 -0.003 0.000 0.804 172 E CB -0.387 29.316 29.700 0.005 0.000 0.745 172 E HN 0.623 nan 8.360 nan 0.000 0.458 173 G N 1.463 110.239 108.800 -0.040 0.000 2.450 173 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 173 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 173 G C 1.038 175.861 174.900 -0.129 0.000 1.130 173 G CA 0.915 45.979 45.100 -0.060 0.000 0.760 173 G HN 0.135 nan 8.290 nan 0.000 0.557 174 D N -0.064 120.204 120.400 -0.219 0.000 2.328 174 D HA 0.243 4.883 4.640 0.001 0.000 0.221 174 D C 1.859 177.705 176.300 -0.757 0.000 1.072 174 D CA 0.751 54.485 54.000 -0.443 0.000 0.850 174 D CB 0.125 40.614 40.800 -0.517 0.000 0.922 174 D HN 0.385 nan 8.370 nan 0.000 0.516 175 G N 0.200 108.715 108.800 -0.474 0.000 2.157 175 G HA2 -0.261 3.700 3.960 0.001 0.000 0.239 175 G HA3 -0.261 3.700 3.960 0.001 0.000 0.239 175 G C 0.145 174.893 174.900 -0.254 0.000 0.982 175 G CA -0.214 44.674 45.100 -0.354 0.000 0.650 175 G HN 0.216 nan 8.290 nan 0.000 0.527 179 R N 1.993 122.487 120.500 -0.011 0.000 2.438 179 R HA 0.310 4.651 4.340 0.001 0.000 0.287 179 R C -0.581 175.658 176.300 -0.101 0.000 1.077 179 R CA -0.114 55.956 56.100 -0.050 0.000 1.034 179 R CB 0.138 30.401 30.300 -0.061 0.000 0.993 179 R HN 0.311 nan 8.270 nan 0.000 0.459 180 I N 7.100 127.578 120.570 -0.153 0.000 2.556 180 I HA 0.110 4.280 4.170 0.001 0.000 0.284 180 I C -1.801 174.069 176.117 -0.411 0.000 1.114 180 I CA -1.989 59.086 61.300 -0.375 0.000 1.418 180 I CB 1.003 38.854 38.000 -0.249 0.000 1.394 180 I HN 0.438 nan 8.210 nan 0.000 0.552 181 P HA -0.024 nan 4.420 nan 0.000 0.264 181 P C 0.710 177.856 177.300 -0.256 0.000 1.183 181 P CA 0.222 63.109 63.100 -0.355 0.000 0.763 181 P CB 0.420 31.899 31.700 -0.369 0.000 0.807 182 T N 1.357 115.818 114.554 -0.155 0.000 2.653 182 T HA -0.207 4.143 4.350 0.001 0.000 0.268 182 T C 1.739 176.382 174.700 -0.096 0.000 1.035 182 T CA 2.358 64.393 62.100 -0.109 0.000 1.154 182 T CB -0.762 68.062 68.868 -0.073 0.000 0.862 182 T HN 0.622 nan 8.240 nan 0.000 0.441 183 S N 0.681 116.328 115.700 -0.088 0.000 2.507 183 S HA -0.001 4.469 4.470 0.001 0.000 0.235 183 S C 1.621 176.186 174.600 -0.059 0.000 0.988 183 S CA 0.559 58.723 58.200 -0.060 0.000 0.944 183 S CB -0.132 63.044 63.200 -0.040 0.000 0.762 183 S HN 0.295 nan 8.310 nan 0.000 0.526 184 K N 0.713 121.053 120.400 -0.101 0.000 2.355 184 K HA 0.282 4.602 4.320 0.001 0.000 0.198 184 K C 1.844 178.405 176.600 -0.064 0.000 1.039 184 K CA 0.134 56.377 56.287 -0.073 0.000 1.075 184 K CB -0.067 32.342 32.500 -0.152 0.000 0.870 184 K HN 0.526 nan 8.250 nan 0.000 0.540 185 Q N 0.138 119.886 119.800 -0.086 0.000 2.046 185 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 185 Q C 2.089 178.073 176.000 -0.028 0.000 0.975 185 Q CA 1.660 57.427 55.803 -0.061 0.000 0.836 185 Q CB -0.247 28.448 28.738 -0.072 0.000 0.896 185 Q HN 0.373 nan 8.270 nan 0.000 0.428 186 G N 1.074 109.857 108.800 -0.027 0.000 2.440 186 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 186 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 186 G C 1.114 176.013 174.900 -0.002 0.000 1.154 186 G CA 0.845 45.935 45.100 -0.017 0.000 0.767 186 G HN 0.317 nan 8.290 nan 0.000 0.552 187 E N -0.358 119.844 120.200 0.004 0.000 2.152 187 E HA 0.056 4.406 4.350 0.001 0.000 0.192 187 E C 2.416 179.036 176.600 0.032 0.000 0.983 187 E CA 0.147 56.555 56.400 0.014 0.000 0.818 187 E CB -0.052 29.656 29.700 0.014 0.000 0.758 187 E HN 0.421 nan 8.360 nan 0.000 0.467 188 L N 0.901 122.149 121.223 0.041 0.000 2.056 188 L HA -0.158 4.183 4.340 0.001 0.000 0.207 188 L C 2.378 179.279 176.870 0.053 0.000 1.078 188 L CA 0.695 55.573 54.840 0.062 0.000 0.749 188 L CB -0.067 42.039 42.059 0.078 0.000 0.901 188 L HN 0.152 nan 8.230 nan 0.000 0.433 189 L N 0.111 121.353 121.223 0.032 0.000 2.046 189 L HA -0.142 4.199 4.340 0.001 0.000 0.208 189 L C 2.537 179.432 176.870 0.043 0.000 1.077 189 L CA 2.088 56.946 54.840 0.029 0.000 0.747 189 L CB -0.821 41.244 42.059 0.009 0.000 0.896 189 L HN 0.255 nan 8.230 nan 0.000 0.432 190 A N -0.749 122.096 122.820 0.041 0.000 1.969 190 A HA -0.240 4.080 4.320 0.001 0.000 0.218 190 A C 2.452 180.096 177.584 0.100 0.000 1.169 190 A CA 1.816 53.886 52.037 0.054 0.000 0.635 190 A CB -0.610 18.408 19.000 0.031 0.000 0.810 190 A HN 0.518 nan 8.150 nan 0.000 0.445 191 K N -0.154 120.304 120.400 0.096 0.000 2.097 191 K HA 0.042 4.362 4.320 0.001 0.000 0.205 191 K C 1.203 177.922 176.600 0.199 0.000 1.050 191 K CA 0.790 57.173 56.287 0.160 0.000 0.938 191 K CB -0.343 32.227 32.500 0.117 0.000 0.718 191 K HN 0.464 nan 8.250 nan 0.000 0.442 195 A N 1.857 124.508 122.820 -0.282 0.000 1.940 195 A HA -0.061 4.259 4.320 0.001 0.000 0.219 195 A C 1.763 179.240 177.584 -0.179 0.000 1.176 195 A CA 2.212 54.049 52.037 -0.333 0.000 0.631 195 A CB -0.907 18.066 19.000 -0.045 0.000 0.814 195 A HN 0.519 nan 8.150 nan 0.000 0.446 196 L N -0.994 120.156 121.223 -0.121 0.000 2.509 196 L HA 0.035 4.375 4.340 0.001 0.000 0.222 196 L C 1.780 178.492 176.870 -0.262 0.000 1.123 196 L CA 0.270 55.098 54.840 -0.021 0.000 0.856 196 L CB -0.297 41.757 42.059 -0.008 0.000 0.985 196 L HN 0.293 nan 8.230 nan 0.000 0.456 197 N N -1.625 116.724 118.700 -0.585 0.000 2.439 197 N HA 0.034 4.774 4.740 0.001 0.000 0.176 197 N C 0.368 175.010 175.510 -1.446 0.000 1.029 197 N CA 0.697 53.203 53.050 -0.908 0.000 0.886 197 N CB 0.384 38.311 38.487 -0.932 0.000 1.057 197 N HN 0.219 nan 8.380 nan 0.000 0.437 198 H N -0.134 118.345 119.070 -0.985 0.000 2.511 198 H HA 0.279 4.835 4.556 0.001 0.000 0.328 198 H C -0.833 174.034 175.328 -0.769 0.000 1.044 198 H CA -0.452 55.126 56.048 -0.784 0.000 1.212 198 H CB 0.339 29.927 29.762 -0.290 0.000 1.428 198 H HN -0.093 nan 8.280 nan 0.000 0.483 199 F N 0.970 120.931 119.950 0.017 0.000 2.427 199 F HA 0.185 4.712 4.527 0.000 0.000 0.348 199 F C 0.955 176.776 175.800 0.034 0.000 1.125 199 F CA -1.179 56.815 58.000 -0.011 0.000 0.989 199 F CB 1.065 40.047 39.000 -0.030 0.000 1.165 199 F HN 0.366 nan 8.300 nan 0.000 0.442 200 E N 3.590 123.900 120.200 0.184 0.000 2.778 200 E HA 0.158 4.509 4.350 0.001 0.000 0.318 200 E C -0.296 176.373 176.600 0.115 0.000 1.309 200 E CA 0.339 56.816 56.400 0.128 0.000 1.419 200 E CB -0.163 29.603 29.700 0.111 0.000 1.150 200 E HN 0.520 nan 8.360 nan 0.000 0.492 201 R N 0.000 120.579 120.500 0.132 0.000 2.786 201 R HA 0.000 4.340 4.340 0.001 0.000 0.208 201 R CA 0.000 56.159 56.100 0.098 0.000 0.921 201 R CB 0.000 30.355 30.300 0.091 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535