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 3lpu_1_A DATA FIRST_RESID 55 DATA SEQUENCE DCSPGIWQLD XTHLEGKVIL VAVHVASGYI EAEVIPAETG QETAYFLLKL DATA SEQUENCE AGRWPVKTVH TDNGSNFTST TVKAAXWWAG IKQEFGIPYN PXXXXXXXSM DATA SEQUENCE NKELKKIIGQ VRDQAEHLKT AVQMAVFIHN KKRKXXXXGY SAGERIVDII DATA SEQUENCE ATDIQ 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.237 176.300 -0.106 0.000 2.045 55 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 55 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 56 C N -0.812 118.419 119.300 -0.116 0.000 4.217 56 C HA 0.382 4.844 4.460 0.004 0.000 0.338 56 C C 0.501 175.419 174.990 -0.120 0.000 2.461 56 C CA 0.342 59.280 59.018 -0.133 0.000 1.487 56 C CB -1.066 26.615 27.740 -0.098 0.000 2.494 56 C HN 0.384 nan 8.230 nan 0.000 0.490 57 S N 3.300 118.946 115.700 -0.091 0.000 2.558 57 S HA 0.344 4.816 4.470 0.004 0.000 0.288 57 S C -0.399 174.151 174.600 -0.083 0.000 1.318 57 S CA 0.291 58.456 58.200 -0.058 0.000 1.056 57 S CB 0.963 64.147 63.200 -0.026 0.000 0.853 57 S HN 0.568 nan 8.310 nan 0.000 0.505 58 P HA 0.105 nan 4.420 nan 0.000 0.233 58 P C 0.881 178.291 177.300 0.184 0.000 1.167 58 P CA 0.665 63.809 63.100 0.072 0.000 0.770 58 P CB -0.181 31.576 31.700 0.095 0.000 0.837 59 G N -0.349 108.526 108.800 0.125 0.000 3.189 59 G HA2 0.217 4.179 3.960 0.004 0.000 0.225 59 G HA3 0.217 4.179 3.960 0.004 0.000 0.225 59 G C 0.457 175.505 174.900 0.248 0.000 1.159 59 G CA -0.180 45.057 45.100 0.229 0.000 0.763 59 G HN 0.198 nan 8.290 nan 0.000 0.549 60 I N 0.725 121.322 120.570 0.046 0.000 2.342 60 I HA 0.393 4.565 4.170 0.004 0.000 0.291 60 I C -0.710 175.367 176.117 -0.067 0.000 1.010 60 I CA -0.744 60.577 61.300 0.035 0.000 1.308 60 I CB 1.016 38.977 38.000 -0.065 0.000 1.400 60 I HN 0.007 nan 8.210 nan 0.000 0.488 61 W N 4.558 125.903 121.300 0.075 0.000 2.864 61 W HA 0.542 5.205 4.660 0.004 0.000 0.343 61 W C -0.318 176.280 176.519 0.131 0.000 1.109 61 W CA -0.558 56.853 57.345 0.110 0.000 1.192 61 W CB 1.341 30.896 29.460 0.159 0.000 1.426 61 W HN 0.305 nan 8.180 nan 0.000 0.529 62 Q N 1.832 121.846 119.800 0.357 0.000 2.333 62 Q HA 0.679 5.021 4.340 0.004 0.000 0.267 62 Q C -1.772 174.376 176.000 0.247 0.000 1.012 62 Q CA -0.655 55.310 55.803 0.270 0.000 0.824 62 Q CB 1.271 30.118 28.738 0.181 0.000 1.290 62 Q HN 0.468 nan 8.270 nan 0.000 0.449 63 L N 3.674 125.021 121.223 0.206 0.000 2.346 63 L HA 0.627 4.969 4.340 0.004 0.000 0.276 63 L C -0.640 176.223 176.870 -0.012 0.000 1.006 63 L CA -0.082 54.833 54.840 0.125 0.000 0.817 63 L CB 1.954 44.144 42.059 0.219 0.000 1.272 63 L HN 0.740 nan 8.230 nan 0.000 0.421 67 H N -0.788 118.271 119.070 -0.018 0.000 2.637 67 H HA 0.891 5.449 4.556 0.004 0.000 0.363 67 H C -1.268 174.057 175.328 -0.006 0.000 1.131 67 H CA -0.751 55.289 56.048 -0.012 0.000 1.183 67 H CB 1.809 31.564 29.762 -0.012 0.000 1.637 67 H HN 0.609 nan 8.280 nan 0.000 0.531 68 L N 1.460 122.742 121.223 0.099 0.000 2.565 68 L HA 0.235 4.578 4.340 0.004 0.000 0.261 68 L C -0.414 176.488 176.870 0.053 0.000 0.932 68 L CA -0.163 54.713 54.840 0.059 0.000 0.878 68 L CB 1.634 43.711 42.059 0.031 0.000 1.333 68 L HN 0.928 nan 8.230 nan 0.000 0.409 69 E N 3.330 123.556 120.200 0.044 0.000 2.539 69 E HA -0.254 4.099 4.350 0.004 0.000 0.253 69 E C 0.992 177.617 176.600 0.042 0.000 1.145 69 E CA 0.843 57.264 56.400 0.036 0.000 0.738 69 E CB -1.405 28.314 29.700 0.032 0.000 1.308 69 E HN 1.309 nan 8.360 nan 0.000 0.409 70 G N -0.164 108.667 108.800 0.053 0.000 2.168 70 G HA2 -0.377 3.585 3.960 0.004 0.000 0.263 70 G HA3 -0.377 3.585 3.960 0.004 0.000 0.263 70 G C 0.192 175.137 174.900 0.075 0.000 0.977 70 G CA 1.087 46.220 45.100 0.055 0.000 0.659 70 G HN 0.289 nan 8.290 nan 0.000 0.533 71 K N -0.767 119.679 120.400 0.077 0.000 2.238 71 K HA 0.703 5.026 4.320 0.004 0.000 0.239 71 K C -0.262 176.364 176.600 0.042 0.000 0.987 71 K CA -0.929 55.393 56.287 0.059 0.000 0.857 71 K CB 2.561 35.083 32.500 0.036 0.000 1.154 71 K HN 0.007 nan 8.250 nan 0.000 0.439 72 V N 2.918 122.824 119.914 -0.012 0.000 2.398 72 V HA 0.384 4.506 4.120 0.004 0.000 0.286 72 V C -0.347 175.670 176.094 -0.128 0.000 1.026 72 V CA -0.698 61.520 62.300 -0.138 0.000 0.868 72 V CB 1.046 32.804 31.823 -0.108 0.000 0.982 72 V HN 0.551 nan 8.190 nan 0.000 0.443 73 I N 5.577 126.038 120.570 -0.181 0.000 2.355 73 I HA 0.411 4.583 4.170 0.004 0.000 0.288 73 I C -0.329 175.687 176.117 -0.168 0.000 0.999 73 I CA -0.407 60.818 61.300 -0.126 0.000 1.163 73 I CB 1.742 39.689 38.000 -0.088 0.000 1.316 73 I HN 0.442 nan 8.210 nan 0.000 0.454 74 L N 7.829 128.946 121.223 -0.178 0.000 2.290 74 L HA 0.498 4.840 4.340 0.004 0.000 0.284 74 L C -0.837 175.868 176.870 -0.275 0.000 1.078 74 L CA -0.396 54.270 54.840 -0.291 0.000 0.815 74 L CB 0.930 42.711 42.059 -0.463 0.000 1.162 74 L HN 0.345 nan 8.230 nan 0.000 0.435 75 V N 5.045 124.828 119.914 -0.217 0.000 2.444 75 V HA 0.653 4.775 4.120 0.004 0.000 0.294 75 V C 0.065 176.133 176.094 -0.043 0.000 1.022 75 V CA -0.543 61.694 62.300 -0.105 0.000 0.850 75 V CB 1.388 33.167 31.823 -0.074 0.000 0.992 75 V HN 0.860 nan 8.190 nan 0.000 0.426 76 A N 4.751 127.634 122.820 0.104 0.000 2.318 76 A HA 0.895 5.218 4.320 0.004 0.000 0.324 76 A C -0.837 176.976 177.584 0.381 0.000 1.170 76 A CA -0.560 51.660 52.037 0.305 0.000 0.810 76 A CB 1.583 20.885 19.000 0.504 0.000 1.198 76 A HN 0.682 nan 8.150 nan 0.000 0.484 77 V N 3.389 123.520 119.914 0.361 0.000 2.487 77 V HA 0.251 4.373 4.120 0.004 0.000 0.298 77 V C 0.072 176.190 176.094 0.040 0.000 1.028 77 V CA -0.590 61.824 62.300 0.190 0.000 0.860 77 V CB 1.552 33.410 31.823 0.058 0.000 0.991 77 V HN 0.968 nan 8.190 nan 0.000 0.427 78 H N 4.242 123.019 119.070 -0.488 0.000 3.015 78 H HA 0.177 4.735 4.556 0.003 0.000 0.268 78 H C 0.765 175.785 175.328 -0.513 0.000 1.113 78 H CA -0.180 55.181 56.048 -1.146 0.000 1.479 78 H CB 1.542 30.433 29.762 -1.452 0.000 1.493 78 H HN 0.529 nan 8.280 nan 0.000 0.486 79 V N 5.316 124.829 119.914 -0.668 0.000 2.332 79 V HA -0.323 3.800 4.120 0.004 0.000 0.248 79 V C 2.631 178.485 176.094 -0.401 0.000 1.055 79 V CA 2.107 64.176 62.300 -0.386 0.000 1.038 79 V CB -0.957 30.711 31.823 -0.258 0.000 0.651 79 V HN 0.871 nan 8.190 nan 0.000 0.450 80 A N 0.267 122.704 122.820 -0.637 0.000 1.972 80 A HA -0.170 4.152 4.320 0.004 0.000 0.219 80 A C 2.422 179.882 177.584 -0.207 0.000 1.169 80 A CA 2.317 54.123 52.037 -0.384 0.000 0.635 80 A CB -0.406 18.372 19.000 -0.370 0.000 0.810 80 A HN 0.706 nan 8.150 nan 0.000 0.446 81 S N -3.514 112.099 115.700 -0.144 0.000 2.514 81 S HA 0.423 4.895 4.470 0.004 0.000 0.223 81 S C 1.486 176.102 174.600 0.027 0.000 1.046 81 S CA 1.130 59.337 58.200 0.012 0.000 0.914 81 S CB 0.130 63.405 63.200 0.126 0.000 0.807 81 S HN 1.866 nan 8.310 nan 0.000 0.497 82 G N 0.656 109.466 108.800 0.016 0.000 2.176 82 G HA2 -0.311 3.651 3.960 0.004 0.000 0.253 82 G HA3 -0.311 3.651 3.960 0.004 0.000 0.253 82 G C -0.096 174.933 174.900 0.216 0.000 0.979 82 G CA 0.161 45.315 45.100 0.091 0.000 0.641 82 G HN 0.784 nan 8.290 nan 0.000 0.530 83 Y N 1.863 122.178 120.300 0.026 0.000 2.511 83 Y HA 0.496 5.049 4.550 0.005 0.000 0.332 83 Y C 0.790 176.738 175.900 0.079 0.000 1.177 83 Y CA 0.119 58.245 58.100 0.042 0.000 1.422 83 Y CB 0.324 38.700 38.460 -0.141 0.000 1.271 83 Y HN 0.578 nan 8.280 nan 0.000 0.550 84 I N 2.957 123.237 120.570 -0.483 0.000 2.646 84 I HA 0.619 4.791 4.170 0.004 0.000 0.299 84 I C -1.440 174.462 176.117 -0.357 0.000 1.036 84 I CA -0.934 60.197 61.300 -0.281 0.000 1.074 84 I CB 2.382 40.243 38.000 -0.232 0.000 1.258 84 I HN 0.581 nan 8.210 nan 0.000 0.430 85 E N 4.192 124.429 120.200 0.062 0.000 2.234 85 E HA 0.764 5.116 4.350 0.004 0.000 0.266 85 E C -1.211 175.533 176.600 0.240 0.000 0.877 85 E CA -1.151 55.361 56.400 0.186 0.000 0.758 85 E CB 2.441 32.356 29.700 0.358 0.000 1.170 85 E HN 0.873 nan 8.360 nan 0.000 0.415 86 A N 2.951 125.886 122.820 0.191 0.000 2.549 86 A HA 0.620 4.942 4.320 0.004 0.000 0.297 86 A C -1.362 176.316 177.584 0.157 0.000 1.061 86 A CA -0.809 51.306 52.037 0.130 0.000 0.690 86 A CB 1.675 20.692 19.000 0.028 0.000 1.287 86 A HN 0.681 nan 8.150 nan 0.000 0.402 87 E N 0.854 121.127 120.200 0.121 0.000 2.375 87 E HA 0.508 4.860 4.350 0.004 0.000 0.280 87 E C -1.347 175.282 176.600 0.047 0.000 0.972 87 E CA -0.965 55.503 56.400 0.114 0.000 0.782 87 E CB 1.490 31.305 29.700 0.191 0.000 1.229 87 E HN 0.343 nan 8.360 nan 0.000 0.439 88 V N 2.910 122.848 119.914 0.040 0.000 2.599 88 V HA 0.090 4.212 4.120 0.004 0.000 0.300 88 V C 0.605 176.715 176.094 0.026 0.000 1.034 88 V CA 0.388 62.698 62.300 0.016 0.000 1.115 88 V CB -0.395 31.442 31.823 0.023 0.000 0.934 88 V HN 0.586 nan 8.190 nan 0.000 0.485 89 I N 3.515 124.087 120.570 0.003 0.000 2.740 89 I HA 0.566 4.738 4.170 0.004 0.000 0.303 89 I C -1.879 174.239 176.117 0.003 0.000 1.044 89 I CA -2.440 58.868 61.300 0.014 0.000 1.064 89 I CB 2.157 40.164 38.000 0.013 0.000 1.249 89 I HN 0.315 nan 8.210 nan 0.000 0.433 90 P HA 0.135 nan 4.420 nan 0.000 0.225 90 P C 0.141 177.445 177.300 0.007 0.000 1.156 90 P CA 0.796 63.897 63.100 0.001 0.000 0.787 90 P CB 0.283 31.978 31.700 -0.009 0.000 0.802 91 A N -0.720 122.105 122.820 0.007 0.000 2.604 91 A HA 0.364 4.687 4.320 0.004 0.000 0.295 91 A C -0.995 176.596 177.584 0.013 0.000 1.067 91 A CA -0.568 51.478 52.037 0.015 0.000 0.683 91 A CB 0.625 19.633 19.000 0.013 0.000 1.281 91 A HN -0.114 nan 8.150 nan 0.000 0.407 92 E N 1.516 121.730 120.200 0.022 0.000 1.972 92 E HA 0.331 4.683 4.350 0.004 0.000 0.292 92 E C 0.222 176.834 176.600 0.020 0.000 1.193 92 E CA 0.283 56.691 56.400 0.014 0.000 1.228 92 E CB -0.085 29.640 29.700 0.041 0.000 1.167 92 E HN 0.704 nan 8.360 nan 0.000 0.479 93 T N -2.228 112.340 114.554 0.023 0.000 2.930 93 T HA 0.460 4.813 4.350 0.004 0.000 0.290 93 T C 1.287 176.017 174.700 0.050 0.000 1.052 93 T CA -0.450 61.669 62.100 0.031 0.000 1.017 93 T CB 1.655 70.539 68.868 0.027 0.000 1.137 93 T HN 0.116 nan 8.240 nan 0.000 0.511 94 G N -0.103 108.732 108.800 0.057 0.000 2.440 94 G HA2 -0.170 3.792 3.960 0.004 0.000 0.218 94 G HA3 -0.170 3.792 3.960 0.004 0.000 0.218 94 G C 1.261 176.214 174.900 0.088 0.000 1.154 94 G CA 0.709 45.857 45.100 0.081 0.000 0.767 94 G HN 0.809 nan 8.290 nan 0.000 0.552 95 Q N -0.152 119.689 119.800 0.068 0.000 2.124 95 Q HA -0.081 4.262 4.340 0.004 0.000 0.202 95 Q C 2.493 178.559 176.000 0.110 0.000 0.977 95 Q CA 1.029 56.876 55.803 0.074 0.000 0.850 95 Q CB -0.080 28.681 28.738 0.038 0.000 0.901 95 Q HN 0.421 nan 8.270 nan 0.000 0.429 96 E N 0.160 120.416 120.200 0.094 0.000 2.072 96 E HA -0.115 4.237 4.350 0.004 0.000 0.191 96 E C 2.071 178.790 176.600 0.197 0.000 0.985 96 E CA 1.325 57.803 56.400 0.130 0.000 0.801 96 E CB -0.257 29.487 29.700 0.073 0.000 0.750 96 E HN 0.319 nan 8.360 nan 0.000 0.452 97 T N 1.413 116.056 114.554 0.149 0.000 2.746 97 T HA -0.096 4.256 4.350 0.004 0.000 0.267 97 T C 1.970 176.796 174.700 0.210 0.000 1.039 97 T CA 1.463 63.665 62.100 0.169 0.000 1.142 97 T CB -0.198 68.768 68.868 0.165 0.000 0.866 97 T HN 0.266 nan 8.240 nan 0.000 0.444 98 A N 0.582 123.506 122.820 0.173 0.000 1.877 98 A HA -0.098 4.224 4.320 0.004 0.000 0.216 98 A C 2.111 179.783 177.584 0.146 0.000 1.186 98 A CA 1.576 53.696 52.037 0.138 0.000 0.620 98 A CB -1.079 17.991 19.000 0.116 0.000 0.822 98 A HN 0.581 nan 8.150 nan 0.000 0.443 99 Y N -0.939 119.402 120.300 0.067 0.000 2.181 99 Y HA -0.213 4.340 4.550 0.004 0.000 0.288 99 Y C 2.009 177.945 175.900 0.061 0.000 1.146 99 Y CA 1.982 60.105 58.100 0.037 0.000 1.164 99 Y CB -0.511 37.969 38.460 0.034 0.000 0.982 99 Y HN 0.338 nan 8.280 nan 0.000 0.515 100 F N 0.076 120.057 119.950 0.051 0.000 2.134 100 F HA -0.230 4.299 4.527 0.004 0.000 0.299 100 F C 1.907 177.641 175.800 -0.109 0.000 1.097 100 F CA 1.678 59.659 58.000 -0.031 0.000 1.264 100 F CB -0.546 38.487 39.000 0.055 0.000 1.001 100 F HN 0.059 nan 8.300 nan 0.000 0.479 101 L N -0.725 120.589 121.223 0.153 0.000 2.046 101 L HA -0.237 4.105 4.340 0.004 0.000 0.208 101 L C 2.346 179.138 176.870 -0.130 0.000 1.077 101 L CA 0.524 55.378 54.840 0.024 0.000 0.747 101 L CB -0.689 41.397 42.059 0.044 0.000 0.896 101 L HN 0.182 nan 8.230 nan 0.000 0.432 102 L N -0.208 120.921 121.223 -0.156 0.000 2.046 102 L HA -0.212 4.130 4.340 0.004 0.000 0.208 102 L C 2.512 179.210 176.870 -0.286 0.000 1.077 102 L CA 1.686 56.413 54.840 -0.189 0.000 0.747 102 L CB -0.905 41.008 42.059 -0.243 0.000 0.896 102 L HN 0.176 nan 8.230 nan 0.000 0.432 103 K N -0.951 119.178 120.400 -0.452 0.000 2.009 103 K HA -0.210 4.112 4.320 0.004 0.000 0.210 103 K C 2.031 178.393 176.600 -0.396 0.000 1.049 103 K CA 1.359 57.366 56.287 -0.467 0.000 0.929 103 K CB -0.544 31.600 32.500 -0.593 0.000 0.714 103 K HN 0.129 nan 8.250 nan 0.000 0.440 104 L N 1.120 122.054 121.223 -0.483 0.000 2.012 104 L HA -0.168 4.174 4.340 0.004 0.000 0.210 104 L C 2.171 178.884 176.870 -0.263 0.000 1.073 104 L CA 1.975 56.569 54.840 -0.410 0.000 0.748 104 L CB -0.621 41.145 42.059 -0.488 0.000 0.891 104 L HN 0.139 nan 8.230 nan 0.000 0.431 105 A N -1.019 121.673 122.820 -0.213 0.000 2.067 105 A HA 0.041 4.363 4.320 0.004 0.000 0.219 105 A C 2.207 179.735 177.584 -0.093 0.000 1.158 105 A CA 1.128 53.093 52.037 -0.121 0.000 0.661 105 A CB -1.234 17.728 19.000 -0.063 0.000 0.801 105 A HN 0.530 nan 8.150 nan 0.000 0.452 106 G N -1.095 107.629 108.800 -0.127 0.000 2.623 106 G HA2 -0.050 3.912 3.960 0.004 0.000 0.214 106 G HA3 -0.050 3.912 3.960 0.004 0.000 0.214 106 G C 1.588 176.373 174.900 -0.191 0.000 1.138 106 G CA 0.708 45.735 45.100 -0.121 0.000 0.794 106 G HN 0.523 nan 8.290 nan 0.000 0.535 107 R N -1.551 118.791 120.500 -0.264 0.000 2.167 107 R HA 0.202 4.544 4.340 0.004 0.000 0.201 107 R C -0.219 175.648 176.300 -0.721 0.000 1.024 107 R CA -0.010 55.791 56.100 -0.498 0.000 1.053 107 R CB 0.314 30.314 30.300 -0.500 0.000 0.987 107 R HN 0.319 nan 8.270 nan 0.000 0.493 108 W N 0.575 121.812 121.300 -0.105 0.000 2.962 108 W HA 0.418 5.079 4.660 0.001 0.000 0.341 108 W C -2.314 174.205 176.519 0.000 0.000 1.155 108 W CA -2.405 54.927 57.345 -0.021 0.000 1.165 108 W CB 1.199 30.716 29.460 0.096 0.000 1.435 108 W HN -0.125 nan 8.180 nan 0.000 0.546 109 P HA 0.118 nan 4.420 nan 0.000 0.268 109 P C -0.596 176.877 177.300 0.287 0.000 1.541 109 P CA 0.147 63.377 63.100 0.218 0.000 1.093 109 P CB 0.245 32.053 31.700 0.180 0.000 1.551 110 V N 4.947 124.975 119.914 0.191 0.000 2.408 110 V HA 0.141 4.263 4.120 0.004 0.000 0.267 110 V C 1.686 177.866 176.094 0.143 0.000 1.047 110 V CA 0.203 62.616 62.300 0.189 0.000 0.937 110 V CB 1.215 33.006 31.823 -0.054 0.000 0.999 110 V HN 0.434 nan 8.190 nan 0.000 0.472 111 K N 3.039 123.555 120.400 0.192 0.000 2.240 111 K HA 0.145 4.467 4.320 0.004 0.000 0.202 111 K C 0.685 177.341 176.600 0.092 0.000 1.053 111 K CA 0.950 57.306 56.287 0.114 0.000 0.973 111 K CB 0.630 33.195 32.500 0.109 0.000 0.924 111 K HN 0.817 nan 8.250 nan 0.000 0.477 112 T N -1.432 113.201 114.554 0.130 0.000 2.909 112 T HA 0.568 4.920 4.350 0.004 0.000 0.299 112 T C -0.848 173.938 174.700 0.143 0.000 1.073 112 T CA -0.935 61.215 62.100 0.083 0.000 0.999 112 T CB 2.124 71.018 68.868 0.043 0.000 1.098 112 T HN -0.174 nan 8.240 nan 0.000 0.477 113 V N 2.738 122.708 119.914 0.094 0.000 2.604 113 V HA 0.529 4.651 4.120 0.004 0.000 0.305 113 V C -0.308 175.957 176.094 0.285 0.000 1.043 113 V CA -0.823 61.591 62.300 0.191 0.000 0.888 113 V CB 1.621 33.494 31.823 0.084 0.000 0.995 113 V HN 1.064 nan 8.190 nan 0.000 0.429 114 H N 1.780 120.982 119.070 0.221 0.000 2.676 114 H HA 0.743 5.301 4.556 0.004 0.000 0.352 114 H C -1.023 174.436 175.328 0.217 0.000 1.193 114 H CA -0.195 55.969 56.048 0.193 0.000 1.243 114 H CB 2.466 32.285 29.762 0.095 0.000 1.751 114 H HN 0.695 nan 8.280 nan 0.000 0.567 115 T N 0.511 114.681 114.554 -0.641 0.000 2.821 115 T HA 0.098 4.450 4.350 0.004 0.000 0.306 115 T C -0.625 173.663 174.700 -0.687 0.000 1.313 115 T CA -0.662 61.109 62.100 -0.549 0.000 1.012 115 T CB 1.374 69.812 68.868 -0.717 0.000 1.298 115 T HN 0.632 nan 8.240 nan 0.000 0.502 116 D N 1.707 121.891 120.400 -0.360 0.000 2.339 116 D HA 0.177 4.819 4.640 0.004 0.000 0.217 116 D C 0.236 176.356 176.300 -0.299 0.000 1.050 116 D CA 0.380 54.257 54.000 -0.205 0.000 0.856 116 D CB 0.127 40.948 40.800 0.035 0.000 0.922 116 D HN 0.551 nan 8.370 nan 0.000 0.518 117 N N -0.309 118.182 118.700 -0.348 0.000 2.664 117 N HA 0.228 4.970 4.740 0.004 0.000 0.257 117 N C 1.112 176.389 175.510 -0.389 0.000 1.108 117 N CA -0.314 52.545 53.050 -0.319 0.000 0.822 117 N CB 0.915 39.266 38.487 -0.228 0.000 1.199 117 N HN -0.107 nan 8.380 nan 0.000 0.529 118 G N 0.683 109.286 108.800 -0.329 0.000 2.448 118 G HA2 -0.261 3.702 3.960 0.004 0.000 0.219 118 G HA3 -0.261 3.702 3.960 0.004 0.000 0.219 118 G C 1.475 176.253 174.900 -0.204 0.000 1.127 118 G CA 1.133 46.069 45.100 -0.274 0.000 0.766 118 G HN 0.617 nan 8.290 nan 0.000 0.552 119 S N 1.062 116.665 115.700 -0.161 0.000 2.469 119 S HA -0.112 4.360 4.470 0.004 0.000 0.238 119 S C 2.002 176.550 174.600 -0.086 0.000 0.998 119 S CA 1.102 59.251 58.200 -0.086 0.000 0.957 119 S CB -0.354 62.806 63.200 -0.066 0.000 0.764 119 S HN 0.289 nan 8.310 nan 0.000 0.514 120 N N 1.248 119.818 118.700 -0.217 0.000 2.258 120 N HA -0.026 4.716 4.740 0.004 0.000 0.187 120 N C 0.143 175.705 175.510 0.086 0.000 1.012 120 N CA 1.016 53.953 53.050 -0.188 0.000 0.870 120 N CB -0.425 37.772 38.487 -0.483 0.000 0.977 120 N HN 0.493 nan 8.380 nan 0.000 0.434 121 F N -0.481 119.468 119.950 -0.002 0.000 2.647 121 F HA 0.234 4.764 4.527 0.004 0.000 0.300 121 F C 1.758 177.576 175.800 0.029 0.000 1.106 121 F CA -0.255 57.755 58.000 0.017 0.000 1.313 121 F CB -0.741 38.268 39.000 0.016 0.000 1.007 121 F HN -0.048 nan 8.300 nan 0.000 0.536 122 T N -3.661 111.003 114.554 0.184 0.000 3.057 122 T HA 0.053 4.405 4.350 0.004 0.000 0.254 122 T C 1.095 175.851 174.700 0.094 0.000 1.094 122 T CA 0.353 62.524 62.100 0.118 0.000 1.088 122 T CB -0.349 68.562 68.868 0.073 0.000 0.934 122 T HN 0.124 nan 8.240 nan 0.000 0.497 123 S N 1.214 116.974 115.700 0.099 0.000 2.572 123 S HA 0.143 4.615 4.470 0.004 0.000 0.279 123 S C 1.248 175.889 174.600 0.068 0.000 1.341 123 S CA -0.192 58.052 58.200 0.074 0.000 1.043 123 S CB 0.833 64.077 63.200 0.074 0.000 0.887 123 S HN 0.242 nan 8.310 nan 0.000 0.516 124 T N 2.470 117.052 114.554 0.047 0.000 2.759 124 T HA -0.138 4.215 4.350 0.004 0.000 0.269 124 T C 2.170 176.897 174.700 0.045 0.000 1.042 124 T CA 2.104 64.225 62.100 0.035 0.000 1.140 124 T CB -0.989 67.888 68.868 0.015 0.000 0.864 124 T HN 0.999 nan 8.240 nan 0.000 0.455 125 T N 0.351 114.936 114.554 0.052 0.000 2.821 125 T HA -0.050 4.303 4.350 0.004 0.000 0.267 125 T C 2.043 176.791 174.700 0.080 0.000 1.046 125 T CA 0.989 63.126 62.100 0.061 0.000 1.139 125 T CB -0.844 68.059 68.868 0.058 0.000 0.871 125 T HN 0.209 nan 8.240 nan 0.000 0.454 126 V N 1.948 121.913 119.914 0.085 0.000 2.307 126 V HA -0.133 3.989 4.120 0.004 0.000 0.245 126 V C 2.819 178.952 176.094 0.064 0.000 1.045 126 V CA 1.949 64.298 62.300 0.081 0.000 1.024 126 V CB -0.631 31.260 31.823 0.114 0.000 0.651 126 V HN 0.498 nan 8.190 nan 0.000 0.449 127 K N 0.362 120.807 120.400 0.075 0.000 2.103 127 K HA -0.177 4.145 4.320 0.004 0.000 0.207 127 K C 2.238 178.928 176.600 0.150 0.000 1.048 127 K CA 1.567 57.906 56.287 0.087 0.000 0.930 127 K CB -0.427 32.116 32.500 0.072 0.000 0.716 127 K HN 0.496 nan 8.250 nan 0.000 0.444 128 A N 1.536 124.442 122.820 0.143 0.000 1.930 128 A HA 0.061 4.383 4.320 0.004 0.000 0.217 128 A C 1.422 179.217 177.584 0.352 0.000 1.175 128 A CA 1.105 53.284 52.037 0.236 0.000 0.627 128 A CB -0.445 18.640 19.000 0.141 0.000 0.815 128 A HN 0.345 nan 8.150 nan 0.000 0.443 132 W N 2.646 123.881 121.300 -0.108 0.000 2.358 132 W HA 0.077 4.739 4.660 0.004 0.000 0.303 132 W C 2.038 178.341 176.519 -0.360 0.000 1.208 132 W CA 3.847 60.923 57.345 -0.448 0.000 1.274 132 W CB -0.380 29.040 29.460 -0.067 0.000 1.138 132 W HN 0.041 nan 8.180 nan 0.000 0.515 133 A N -0.244 122.609 122.820 0.054 0.000 2.251 133 A HA 0.365 4.687 4.320 0.004 0.000 0.209 133 A C 1.564 179.047 177.584 -0.169 0.000 1.187 133 A CA 0.852 52.866 52.037 -0.037 0.000 0.823 133 A CB -1.129 17.939 19.000 0.113 0.000 0.846 133 A HN 0.832 nan 8.150 nan 0.000 0.486 134 G N -0.329 108.340 108.800 -0.217 0.000 2.246 134 G HA2 -0.227 3.735 3.960 0.004 0.000 0.273 134 G HA3 -0.227 3.735 3.960 0.004 0.000 0.273 134 G C -0.041 174.816 174.900 -0.072 0.000 1.055 134 G CA 0.417 45.411 45.100 -0.175 0.000 0.851 134 G HN 0.493 nan 8.290 nan 0.000 0.500 135 I N -0.164 120.383 120.570 -0.037 0.000 2.385 135 I HA 0.411 4.583 4.170 0.004 0.000 0.294 135 I C 0.675 176.787 176.117 -0.008 0.000 0.988 135 I CA -0.474 60.815 61.300 -0.018 0.000 1.265 135 I CB 1.354 39.333 38.000 -0.034 0.000 1.388 135 I HN -0.000 nan 8.210 nan 0.000 0.480 136 K N 4.335 124.734 120.400 -0.000 0.000 2.238 136 K HA 0.422 4.744 4.320 0.004 0.000 0.239 136 K C -0.684 175.875 176.600 -0.067 0.000 0.987 136 K CA -0.864 55.425 56.287 0.003 0.000 0.857 136 K CB 1.597 34.130 32.500 0.054 0.000 1.154 136 K HN 0.457 nan 8.250 nan 0.000 0.439 137 Q N 1.412 121.133 119.800 -0.132 0.000 2.340 137 Q HA 0.020 4.362 4.340 0.004 0.000 0.249 137 Q C -0.865 174.795 176.000 -0.568 0.000 0.957 137 Q CA -0.166 55.458 55.803 -0.298 0.000 0.882 137 Q CB 1.018 29.572 28.738 -0.307 0.000 1.235 137 Q HN 0.342 nan 8.270 nan 0.000 0.439 138 E N 2.426 122.403 120.200 -0.372 0.000 2.283 138 E HA 0.140 4.492 4.350 0.004 0.000 0.278 138 E C -1.187 175.134 176.600 -0.464 0.000 1.027 138 E CA 0.227 56.452 56.400 -0.291 0.000 0.843 138 E CB 0.471 30.139 29.700 -0.052 0.000 1.062 138 E HN 0.671 nan 8.360 nan 0.000 0.401 139 F N 1.649 121.620 119.950 0.036 0.000 2.728 139 F HA 0.326 4.855 4.527 0.003 0.000 0.314 139 F C 1.761 177.543 175.800 -0.030 0.000 1.094 139 F CA -0.091 57.921 58.000 0.020 0.000 1.217 139 F CB 1.122 40.145 39.000 0.038 0.000 1.056 139 F HN 0.658 nan 8.300 nan 0.000 0.577 140 G N 0.611 109.448 108.800 0.062 0.000 3.042 140 G HA2 0.225 4.187 3.960 0.004 0.000 0.212 140 G HA3 0.225 4.187 3.960 0.004 0.000 0.212 140 G C 0.398 175.257 174.900 -0.067 0.000 1.166 140 G CA 0.125 45.232 45.100 0.012 0.000 0.767 140 G HN 0.206 nan 8.290 nan 0.000 0.546 141 I N 1.924 122.381 120.570 -0.187 0.000 2.390 141 I HA 0.272 4.444 4.170 0.004 0.000 0.283 141 I C -2.317 173.702 176.117 -0.164 0.000 1.016 141 I CA -2.059 59.092 61.300 -0.248 0.000 1.151 141 I CB 2.077 39.805 38.000 -0.454 0.000 1.293 141 I HN -0.137 nan 8.210 nan 0.000 0.458 142 P HA 0.020 nan 4.420 nan 0.000 0.272 142 P C -1.082 176.313 177.300 0.159 0.000 1.230 142 P CA -0.202 62.942 63.100 0.073 0.000 0.788 142 P CB 0.398 32.125 31.700 0.046 0.000 0.949 143 Y N 2.261 122.615 120.300 0.090 0.000 2.452 143 Y HA 0.254 4.806 4.550 0.003 0.000 0.348 143 Y C -0.179 175.753 175.900 0.053 0.000 0.985 143 Y CA -0.231 57.925 58.100 0.094 0.000 1.214 143 Y CB -0.070 38.444 38.460 0.090 0.000 1.136 143 Y HN 0.218 nan 8.280 nan 0.000 0.523 144 N N 8.632 127.077 118.700 -0.425 0.000 2.898 144 N HA 0.253 4.995 4.740 0.004 0.000 0.245 144 N C -2.402 172.812 175.510 -0.495 0.000 1.185 144 N CA -0.954 51.881 53.050 -0.358 0.000 0.879 144 N CB 0.827 39.219 38.487 -0.159 0.000 1.157 144 N HN 0.601 nan 8.380 nan 0.000 0.503 154 M N 2.569 122.158 119.600 -0.018 0.000 2.106 154 M HA -0.104 4.378 4.480 0.004 0.000 0.259 154 M C 1.754 178.022 176.300 -0.054 0.000 1.068 154 M CA 1.577 56.846 55.300 -0.053 0.000 1.100 154 M CB -1.622 30.924 32.600 -0.089 0.000 1.351 154 M HN 0.617 nan 8.290 nan 0.000 0.404 155 N N 1.041 119.718 118.700 -0.038 0.000 2.060 155 N HA -0.172 4.570 4.740 0.004 0.000 0.195 155 N C 1.619 177.117 175.510 -0.019 0.000 1.028 155 N CA 1.436 54.466 53.050 -0.032 0.000 0.861 155 N CB -0.324 38.151 38.487 -0.021 0.000 1.029 155 N HN 0.485 nan 8.380 nan 0.000 0.428 156 K N 0.102 120.497 120.400 -0.008 0.000 2.116 156 K HA -0.065 4.257 4.320 0.004 0.000 0.203 156 K C 1.847 178.450 176.600 0.005 0.000 1.052 156 K CA 0.727 57.015 56.287 0.001 0.000 0.952 156 K CB -0.012 32.491 32.500 0.006 0.000 0.729 156 K HN 0.097 nan 8.250 nan 0.000 0.446 157 E N 1.857 122.060 120.200 0.005 0.000 2.051 157 E HA -0.199 4.153 4.350 0.004 0.000 0.192 157 E C 1.862 178.471 176.600 0.015 0.000 0.991 157 E CA 0.991 57.404 56.400 0.023 0.000 0.799 157 E CB -0.250 29.475 29.700 0.042 0.000 0.748 157 E HN 0.123 nan 8.360 nan 0.000 0.449 158 L N 0.740 121.947 121.223 -0.027 0.000 2.046 158 L HA -0.103 4.239 4.340 0.004 0.000 0.208 158 L C 2.082 178.949 176.870 -0.004 0.000 1.077 158 L CA 1.951 56.768 54.840 -0.039 0.000 0.747 158 L CB -0.367 41.642 42.059 -0.083 0.000 0.896 158 L HN 0.036 nan 8.230 nan 0.000 0.432 159 K N -0.597 119.800 120.400 -0.004 0.000 2.097 159 K HA -0.240 4.082 4.320 0.004 0.000 0.206 159 K C 2.176 178.786 176.600 0.016 0.000 1.049 159 K CA 1.634 57.925 56.287 0.007 0.000 0.933 159 K CB -0.151 32.353 32.500 0.007 0.000 0.717 159 K HN 0.271 nan 8.250 nan 0.000 0.442 160 K N 1.295 121.707 120.400 0.020 0.000 2.009 160 K HA -0.160 4.162 4.320 0.004 0.000 0.210 160 K C 1.961 178.581 176.600 0.033 0.000 1.049 160 K CA 1.527 57.829 56.287 0.026 0.000 0.929 160 K CB -0.119 32.399 32.500 0.030 0.000 0.714 160 K HN 0.027 nan 8.250 nan 0.000 0.440 161 I N 0.976 121.572 120.570 0.043 0.000 2.163 161 I HA -0.309 3.863 4.170 0.004 0.000 0.243 161 I C 2.271 178.414 176.117 0.044 0.000 1.085 161 I CA 1.318 62.650 61.300 0.054 0.000 1.347 161 I CB -0.308 37.740 38.000 0.081 0.000 1.044 161 I HN 0.216 nan 8.210 nan 0.000 0.408 162 I N 0.857 121.449 120.570 0.036 0.000 2.264 162 I HA -0.258 3.914 4.170 0.004 0.000 0.248 162 I C 2.668 178.800 176.117 0.025 0.000 1.111 162 I CA 1.698 63.016 61.300 0.030 0.000 1.382 162 I CB -0.931 37.083 38.000 0.023 0.000 1.060 162 I HN 0.315 nan 8.210 nan 0.000 0.418 163 G N 0.010 108.824 108.800 0.022 0.000 2.418 163 G HA2 -0.244 3.718 3.960 0.004 0.000 0.217 163 G HA3 -0.244 3.718 3.960 0.004 0.000 0.217 163 G C 1.551 176.462 174.900 0.018 0.000 1.158 163 G CA 0.418 45.529 45.100 0.018 0.000 0.771 163 G HN 0.423 nan 8.290 nan 0.000 0.545 164 Q N -0.189 119.625 119.800 0.023 0.000 2.124 164 Q HA -0.049 4.293 4.340 0.004 0.000 0.202 164 Q C 2.593 178.605 176.000 0.020 0.000 0.977 164 Q CA 1.659 57.476 55.803 0.023 0.000 0.850 164 Q CB -0.185 28.571 28.738 0.030 0.000 0.901 164 Q HN 0.574 nan 8.270 nan 0.000 0.429 165 V N -2.068 117.860 119.914 0.023 0.000 3.596 165 V HA 0.201 4.323 4.120 0.004 0.000 0.289 165 V C 1.710 177.810 176.094 0.010 0.000 1.336 165 V CA 0.184 62.494 62.300 0.017 0.000 1.137 165 V CB 0.074 31.910 31.823 0.022 0.000 0.966 165 V HN 0.050 nan 8.190 nan 0.000 0.428 166 R N 3.386 123.892 120.500 0.010 0.000 2.127 166 R HA -0.156 4.186 4.340 0.004 0.000 0.238 166 R C 1.622 177.919 176.300 -0.004 0.000 1.134 166 R CA 2.365 58.469 56.100 0.006 0.000 0.975 166 R CB -0.698 29.606 30.300 0.007 0.000 0.865 166 R HN 0.789 nan 8.270 nan 0.000 0.447 167 D N -1.131 119.266 120.400 -0.006 0.000 2.347 167 D HA -0.098 4.544 4.640 0.004 0.000 0.213 167 D C 1.390 177.680 176.300 -0.017 0.000 0.985 167 D CA 0.297 54.289 54.000 -0.013 0.000 0.879 167 D CB -0.407 40.386 40.800 -0.011 0.000 0.919 167 D HN 0.325 nan 8.370 nan 0.000 0.526 168 Q N -0.091 119.701 119.800 -0.013 0.000 2.500 168 Q HA 0.185 4.527 4.340 0.004 0.000 0.213 168 Q C -0.229 175.759 176.000 -0.020 0.000 0.974 168 Q CA 0.535 56.328 55.803 -0.017 0.000 0.918 168 Q CB 0.143 28.871 28.738 -0.016 0.000 0.980 168 Q HN 0.412 nan 8.270 nan 0.000 0.505 169 A N -1.050 121.757 122.820 -0.021 0.000 2.587 169 A HA 0.257 4.579 4.320 0.004 0.000 0.293 169 A C -0.092 177.456 177.584 -0.060 0.000 1.087 169 A CA -0.579 51.443 52.037 -0.024 0.000 0.692 169 A CB 1.126 20.128 19.000 0.003 0.000 1.291 169 A HN 0.225 nan 8.150 nan 0.000 0.407 170 E N 0.496 120.624 120.200 -0.119 0.000 2.028 170 E HA -0.085 4.267 4.350 0.004 0.000 0.190 170 E C -0.123 176.297 176.600 -0.300 0.000 0.984 170 E CA 0.656 56.892 56.400 -0.272 0.000 0.800 170 E CB -0.132 29.275 29.700 -0.488 0.000 0.758 170 E HN 0.744 nan 8.360 nan 0.000 0.448 171 H N 0.703 119.775 119.070 0.004 0.000 2.502 171 H HA 0.028 4.586 4.556 0.004 0.000 0.327 171 H C 1.042 176.375 175.328 0.009 0.000 1.099 171 H CA -0.349 55.703 56.048 0.007 0.000 1.323 171 H CB 1.985 31.752 29.762 0.008 0.000 1.450 171 H HN 0.189 nan 8.280 nan 0.000 0.502 172 L N 4.179 125.475 121.223 0.122 0.000 2.081 172 L HA -0.244 4.098 4.340 0.004 0.000 0.212 172 L C 2.329 179.243 176.870 0.074 0.000 1.080 172 L CA 1.822 56.706 54.840 0.074 0.000 0.754 172 L CB -0.524 41.569 42.059 0.057 0.000 0.893 172 L HN 0.655 nan 8.230 nan 0.000 0.433 173 K N -2.156 118.296 120.400 0.088 0.000 2.103 173 K HA -0.156 4.166 4.320 0.004 0.000 0.207 173 K C 1.712 178.353 176.600 0.068 0.000 1.048 173 K CA 1.925 58.251 56.287 0.065 0.000 0.930 173 K CB -1.104 31.423 32.500 0.046 0.000 0.716 173 K HN 0.324 nan 8.250 nan 0.000 0.444 174 T N 1.438 116.044 114.554 0.085 0.000 2.708 174 T HA -0.076 4.276 4.350 0.004 0.000 0.266 174 T C 2.212 176.943 174.700 0.050 0.000 1.037 174 T CA 1.473 63.614 62.100 0.069 0.000 1.146 174 T CB -0.376 68.541 68.868 0.082 0.000 0.865 174 T HN 0.480 nan 8.240 nan 0.000 0.435 175 A N 1.037 123.886 122.820 0.048 0.000 1.940 175 A HA -0.059 4.263 4.320 0.004 0.000 0.219 175 A C 2.584 180.194 177.584 0.044 0.000 1.176 175 A CA 1.312 53.370 52.037 0.036 0.000 0.631 175 A CB -1.058 17.960 19.000 0.030 0.000 0.814 175 A HN 0.356 nan 8.150 nan 0.000 0.446 176 V N 0.022 119.965 119.914 0.048 0.000 2.295 176 V HA -0.269 3.854 4.120 0.004 0.000 0.246 176 V C 2.745 178.880 176.094 0.067 0.000 1.049 176 V CA 2.084 64.413 62.300 0.049 0.000 1.024 176 V CB -0.712 31.137 31.823 0.043 0.000 0.648 176 V HN 0.554 nan 8.190 nan 0.000 0.447 177 Q N -0.845 119.000 119.800 0.075 0.000 2.119 177 Q HA -0.109 4.233 4.340 0.004 0.000 0.201 177 Q C 2.189 178.259 176.000 0.118 0.000 0.972 177 Q CA 1.611 57.473 55.803 0.099 0.000 0.847 177 Q CB -0.476 28.316 28.738 0.090 0.000 0.903 177 Q HN 0.596 nan 8.270 nan 0.000 0.433 178 M N 0.004 119.646 119.600 0.071 0.000 2.108 178 M HA -0.169 4.313 4.480 0.004 0.000 0.261 178 M C 2.206 178.587 176.300 0.135 0.000 1.066 178 M CA 1.755 57.088 55.300 0.056 0.000 1.107 178 M CB -0.396 32.205 32.600 0.002 0.000 1.356 178 M HN 0.186 nan 8.290 nan 0.000 0.406 179 A N -0.441 122.444 122.820 0.108 0.000 1.930 179 A HA -0.067 4.255 4.320 0.004 0.000 0.217 179 A C 2.222 179.897 177.584 0.151 0.000 1.175 179 A CA 1.268 53.375 52.037 0.118 0.000 0.627 179 A CB -0.848 18.195 19.000 0.071 0.000 0.815 179 A HN 0.295 nan 8.150 nan 0.000 0.443 180 V N -1.077 118.918 119.914 0.135 0.000 2.343 180 V HA -0.245 3.878 4.120 0.004 0.000 0.247 180 V C 2.245 178.451 176.094 0.188 0.000 1.051 180 V CA 2.156 64.528 62.300 0.121 0.000 1.036 180 V CB -0.925 30.951 31.823 0.089 0.000 0.654 180 V HN 0.651 nan 8.190 nan 0.000 0.451 181 F N 0.618 120.610 119.950 0.070 0.000 2.069 181 F HA -0.217 4.314 4.527 0.005 0.000 0.298 181 F C 2.109 177.954 175.800 0.075 0.000 1.113 181 F CA 1.861 59.906 58.000 0.076 0.000 1.214 181 F CB -0.341 38.699 39.000 0.065 0.000 0.978 181 F HN 0.054 nan 8.300 nan 0.000 0.474 182 I N -0.290 120.535 120.570 0.426 0.000 2.163 182 I HA -0.379 3.794 4.170 0.004 0.000 0.243 182 I C 2.732 178.925 176.117 0.127 0.000 1.085 182 I CA 1.864 63.328 61.300 0.275 0.000 1.347 182 I CB -0.863 37.272 38.000 0.226 0.000 1.044 182 I HN 0.311 nan 8.210 nan 0.000 0.408 183 H N 1.429 120.533 119.070 0.057 0.000 2.319 183 H HA -0.186 4.372 4.556 0.004 0.000 0.299 183 H C 1.817 177.136 175.328 -0.015 0.000 1.092 183 H CA 2.010 58.066 56.048 0.014 0.000 1.302 183 H CB -0.020 29.741 29.762 -0.001 0.000 1.373 183 H HN 0.305 nan 8.280 nan 0.000 0.497 184 N N 0.696 119.401 118.700 0.008 0.000 2.309 184 N HA -0.076 4.667 4.740 0.004 0.000 0.182 184 N C 1.658 177.110 175.510 -0.095 0.000 1.018 184 N CA 0.855 53.885 53.050 -0.034 0.000 0.876 184 N CB -0.040 38.461 38.487 0.023 0.000 0.972 184 N HN 0.496 nan 8.380 nan 0.000 0.434 185 K N 0.391 120.696 120.400 -0.159 0.000 2.352 185 K HA 0.078 4.400 4.320 0.004 0.000 0.194 185 K C 0.531 177.070 176.600 -0.101 0.000 1.038 185 K CA -0.116 56.072 56.287 -0.165 0.000 1.023 185 K CB 0.520 32.835 32.500 -0.308 0.000 0.840 185 K HN 0.015 nan 8.250 nan 0.000 0.519 186 K N 2.552 122.895 120.400 -0.095 0.000 2.430 186 K HA -0.011 4.311 4.320 0.004 0.000 0.280 186 K C -0.485 176.075 176.600 -0.066 0.000 1.063 186 K CA 0.172 56.420 56.287 -0.066 0.000 1.071 186 K CB 0.399 32.859 32.500 -0.068 0.000 0.899 186 K HN -0.037 nan 8.250 nan 0.000 0.473 187 R N 3.687 124.166 120.500 -0.034 0.000 2.390 187 R HA 0.255 4.598 4.340 0.004 0.000 0.291 187 R C -0.335 175.960 176.300 -0.007 0.000 1.070 187 R CA 0.069 56.160 56.100 -0.015 0.000 1.014 187 R CB 0.836 31.130 30.300 -0.010 0.000 1.007 187 R HN 0.609 nan 8.270 nan 0.000 0.466 194 Y N 1.311 121.598 120.300 -0.021 0.000 2.334 194 Y HA 0.671 5.221 4.550 -0.001 0.000 0.325 194 Y C 1.378 177.258 175.900 -0.034 0.000 1.308 194 Y CA -1.010 57.076 58.100 -0.023 0.000 1.389 194 Y CB 1.271 39.719 38.460 -0.019 0.000 1.328 194 Y HN 0.490 nan 8.280 nan 0.000 0.532 195 S N -0.186 115.582 115.700 0.113 0.000 2.652 195 S HA 0.555 5.027 4.470 0.004 0.000 0.270 195 S C 1.029 175.665 174.600 0.061 0.000 1.243 195 S CA -0.340 57.880 58.200 0.033 0.000 0.999 195 S CB 1.342 64.530 63.200 -0.019 0.000 0.973 195 S HN 0.800 nan 8.310 nan 0.000 0.544 196 A N 1.633 124.456 122.820 0.006 0.000 1.940 196 A HA 0.095 4.417 4.320 0.004 0.000 0.219 196 A C 2.154 179.825 177.584 0.144 0.000 1.176 196 A CA 1.821 53.897 52.037 0.066 0.000 0.631 196 A CB -1.810 17.221 19.000 0.052 0.000 0.814 196 A HN 1.172 nan 8.150 nan 0.000 0.446 197 G N -0.577 108.316 108.800 0.156 0.000 2.422 197 G HA2 -0.187 3.775 3.960 0.004 0.000 0.218 197 G HA3 -0.187 3.775 3.960 0.004 0.000 0.218 197 G C 1.426 176.381 174.900 0.092 0.000 1.146 197 G CA 1.002 46.214 45.100 0.188 0.000 0.769 197 G HN 0.677 nan 8.290 nan 0.000 0.547 198 E N -0.069 120.185 120.200 0.090 0.000 2.107 198 E HA 0.015 4.367 4.350 0.004 0.000 0.191 198 E C 2.715 179.426 176.600 0.184 0.000 0.982 198 E CA 0.181 56.650 56.400 0.115 0.000 0.809 198 E CB -0.055 29.690 29.700 0.075 0.000 0.756 198 E HN 0.282 nan 8.360 nan 0.000 0.459 199 R N 0.669 121.270 120.500 0.169 0.000 2.073 199 R HA -0.109 4.233 4.340 0.004 0.000 0.234 199 R C 2.533 178.833 176.300 0.000 0.000 1.134 199 R CA 1.152 57.299 56.100 0.079 0.000 0.952 199 R CB -0.394 29.921 30.300 0.026 0.000 0.850 199 R HN 0.222 nan 8.270 nan 0.000 0.433 200 I N 0.967 121.490 120.570 -0.080 0.000 2.226 200 I HA -0.260 3.913 4.170 0.004 0.000 0.245 200 I C 2.238 178.252 176.117 -0.172 0.000 1.100 200 I CA 1.470 62.598 61.300 -0.286 0.000 1.374 200 I CB -0.014 37.525 38.000 -0.768 0.000 1.057 200 I HN 0.070 nan 8.210 nan 0.000 0.413 201 V N -1.547 118.341 119.914 -0.043 0.000 2.427 201 V HA -0.242 3.880 4.120 0.004 0.000 0.248 201 V C 2.140 178.265 176.094 0.053 0.000 1.051 201 V CA 2.196 64.534 62.300 0.062 0.000 1.048 201 V CB -1.006 30.876 31.823 0.099 0.000 0.666 201 V HN 0.496 nan 8.190 nan 0.000 0.456 202 D N 0.636 121.072 120.400 0.060 0.000 2.097 202 D HA -0.156 4.486 4.640 0.004 0.000 0.195 202 D C 1.929 178.247 176.300 0.029 0.000 0.989 202 D CA 2.200 56.240 54.000 0.066 0.000 0.827 202 D CB -0.328 40.539 40.800 0.111 0.000 0.966 202 D HN 0.522 nan 8.370 nan 0.000 0.456 203 I N 0.362 120.937 120.570 0.008 0.000 2.163 203 I HA -0.258 3.914 4.170 0.004 0.000 0.243 203 I C 2.108 178.239 176.117 0.023 0.000 1.085 203 I CA 0.605 61.910 61.300 0.008 0.000 1.347 203 I CB -0.159 37.856 38.000 0.027 0.000 1.044 203 I HN 0.184 nan 8.210 nan 0.000 0.408 204 I N 0.736 121.319 120.570 0.021 0.000 2.252 204 I HA -0.235 3.937 4.170 0.004 0.000 0.245 204 I C 2.816 178.964 176.117 0.052 0.000 1.102 204 I CA 1.673 63.005 61.300 0.053 0.000 1.385 204 I CB -1.653 36.405 38.000 0.096 0.000 1.064 204 I HN 0.187 nan 8.210 nan 0.000 0.414 205 A N 0.548 123.396 122.820 0.047 0.000 1.898 205 A HA -0.178 4.145 4.320 0.004 0.000 0.216 205 A C 2.441 180.042 177.584 0.028 0.000 1.181 205 A CA 2.310 54.369 52.037 0.037 0.000 0.620 205 A CB -1.098 17.924 19.000 0.037 0.000 0.819 205 A HN 0.392 nan 8.150 nan 0.000 0.442 206 T N -0.154 114.416 114.554 0.026 0.000 2.665 206 T HA -0.195 4.157 4.350 0.004 0.000 0.268 206 T C 1.664 176.374 174.700 0.018 0.000 1.035 206 T CA 1.938 64.049 62.100 0.018 0.000 1.151 206 T CB -0.480 68.395 68.868 0.011 0.000 0.862 206 T HN 0.636 nan 8.240 nan 0.000 0.438 207 D N 0.166 120.580 120.400 0.023 0.000 2.263 207 D HA -0.005 4.637 4.640 0.004 0.000 0.208 207 D C 1.859 178.174 176.300 0.025 0.000 0.971 207 D CA 0.565 54.580 54.000 0.025 0.000 0.867 207 D CB -0.229 40.593 40.800 0.036 0.000 0.929 207 D HN 0.403 nan 8.370 nan 0.000 0.492 208 I N -0.388 120.197 120.570 0.025 0.000 2.235 208 I HA -0.090 4.082 4.170 0.004 0.000 0.241 208 I C 1.376 177.500 176.117 0.013 0.000 1.085 208 I CA 0.726 62.038 61.300 0.020 0.000 1.378 208 I CB 0.019 38.031 38.000 0.020 0.000 1.076 208 I HN 0.017 nan 8.210 nan 0.000 0.415 209 Q N 0.000 119.808 119.800 0.013 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 209 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481