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 1yax_1_B DATA FIRST_RESID 45 DATA SEQUENCE DKTTFRLLRG ESNLFYTLAK WENNKISVEL XXXXXXXXPT MTLIYDETGK DATA SEQUENCE LLWTQRNIPW LIKSIQPEWL KTNGFHEIET NVDATSTLLS EDHSAQEKLK DATA SEQUENCE EVREDDDDAE MTHSVAVNIY PATARMPQLT IVVVDTIPIE LK 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.334 176.300 0.057 0.000 2.045 45 D CA 0.000 54.014 54.000 0.023 0.000 0.868 45 D CB 0.000 40.817 40.800 0.029 0.000 0.688 46 K N -0.713 119.718 120.400 0.051 0.000 2.025 46 K HA 0.059 4.378 4.320 -0.001 0.000 0.207 46 K C 2.411 179.095 176.600 0.141 0.000 1.049 46 K CA 2.678 59.020 56.287 0.091 0.000 0.933 46 K CB -0.935 31.597 32.500 0.054 0.000 0.714 46 K HN 0.839 nan 8.250 nan 0.000 0.438 47 T N 0.044 114.651 114.554 0.089 0.000 2.867 47 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 47 T C 2.076 176.822 174.700 0.077 0.000 1.057 47 T CA 2.132 64.276 62.100 0.074 0.000 1.136 47 T CB -0.497 68.399 68.868 0.047 0.000 0.874 47 T HN 0.554 nan 8.240 nan 0.000 0.466 48 T N 1.063 115.670 114.554 0.088 0.000 2.904 48 T HA 0.067 4.417 4.350 -0.001 0.000 0.267 48 T C 1.311 176.077 174.700 0.109 0.000 1.059 48 T CA 0.884 63.032 62.100 0.080 0.000 1.137 48 T CB -0.349 68.561 68.868 0.069 0.000 0.879 48 T HN 0.495 nan 8.240 nan 0.000 0.467 49 F N 2.785 122.740 119.950 0.008 0.000 2.098 49 F HA 0.009 4.535 4.527 -0.001 0.000 0.294 49 F C 2.747 178.561 175.800 0.023 0.000 1.107 49 F CA 1.595 59.601 58.000 0.009 0.000 1.234 49 F CB -0.815 38.182 39.000 -0.005 0.000 1.002 49 F HN 0.001 nan 8.300 nan 0.000 0.472 50 R N 0.966 121.413 120.500 -0.090 0.000 2.117 50 R HA -0.131 4.209 4.340 -0.001 0.000 0.243 50 R C 2.330 178.534 176.300 -0.161 0.000 1.143 50 R CA 2.473 58.468 56.100 -0.175 0.000 0.968 50 R CB -2.309 27.994 30.300 0.006 0.000 0.863 50 R HN 0.585 nan 8.270 nan 0.000 0.444 51 L N -0.310 120.868 121.223 -0.075 0.000 2.072 51 L HA 0.334 4.673 4.340 -0.001 0.000 0.205 51 L C 2.836 179.685 176.870 -0.035 0.000 1.079 51 L CA 2.080 56.902 54.840 -0.029 0.000 0.752 51 L CB -0.963 41.104 42.059 0.013 0.000 0.906 51 L HN 0.478 nan 8.230 nan 0.000 0.436 52 L N -1.307 119.880 121.223 -0.060 0.000 2.162 52 L HA -0.002 4.337 4.340 -0.001 0.000 0.205 52 L C 2.922 179.760 176.870 -0.053 0.000 1.086 52 L CA 1.034 55.865 54.840 -0.016 0.000 0.778 52 L CB -0.308 41.764 42.059 0.023 0.000 0.928 52 L HN 0.523 nan 8.230 nan 0.000 0.446 53 R N 0.936 121.292 120.500 -0.239 0.000 2.062 53 R HA -0.054 4.285 4.340 -0.001 0.000 0.229 53 R C 2.157 178.386 176.300 -0.118 0.000 1.128 53 R CA 1.663 57.602 56.100 -0.267 0.000 0.960 53 R CB -1.081 28.768 30.300 -0.752 0.000 0.855 53 R HN 0.213 nan 8.270 nan 0.000 0.432 54 G N 0.047 108.763 108.800 -0.141 0.000 2.440 54 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 54 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 54 G C 1.430 176.347 174.900 0.028 0.000 1.154 54 G CA 1.010 46.083 45.100 -0.045 0.000 0.767 54 G HN 0.470 nan 8.290 nan 0.000 0.552 55 E N 0.586 120.819 120.200 0.054 0.000 2.110 55 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 55 E C 2.641 179.395 176.600 0.256 0.000 0.988 55 E CA 1.394 57.883 56.400 0.149 0.000 0.804 55 E CB -0.436 29.364 29.700 0.167 0.000 0.745 55 E HN 0.314 nan 8.360 nan 0.000 0.458 56 S N -0.428 115.399 115.700 0.212 0.000 2.383 56 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 56 S C 1.660 176.431 174.600 0.285 0.000 1.026 56 S CA 1.223 59.591 58.200 0.280 0.000 0.981 56 S CB -0.331 63.029 63.200 0.266 0.000 0.818 56 S HN 0.293 nan 8.310 nan 0.000 0.472 57 N N 1.271 120.110 118.700 0.233 0.000 2.216 57 N HA 0.007 4.747 4.740 -0.001 0.000 0.183 57 N C 1.539 177.119 175.510 0.117 0.000 1.017 57 N CA 0.668 53.842 53.050 0.207 0.000 0.861 57 N CB -0.669 37.915 38.487 0.162 0.000 0.986 57 N HN 0.298 nan 8.380 nan 0.000 0.428 58 L N -0.061 121.198 121.223 0.061 0.000 2.046 58 L HA 0.007 4.346 4.340 -0.001 0.000 0.208 58 L C 1.647 178.409 176.870 -0.179 0.000 1.077 58 L CA 1.417 56.211 54.840 -0.077 0.000 0.747 58 L CB -0.746 41.232 42.059 -0.135 0.000 0.896 58 L HN 0.041 nan 8.230 nan 0.000 0.432 59 F N -2.689 117.241 119.950 -0.033 0.000 2.456 59 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 59 F C 2.264 177.962 175.800 -0.171 0.000 1.104 59 F CA 1.034 58.971 58.000 -0.105 0.000 1.435 59 F CB -0.419 38.546 39.000 -0.058 0.000 1.078 59 F HN 0.112 nan 8.300 nan 0.000 0.546 60 Y N 0.528 120.739 120.300 -0.148 0.000 2.242 60 Y HA -0.241 4.308 4.550 -0.001 0.000 0.291 60 Y C 2.420 178.196 175.900 -0.207 0.000 1.137 60 Y CA 1.952 59.845 58.100 -0.345 0.000 1.181 60 Y CB -0.536 37.473 38.460 -0.752 0.000 0.989 60 Y HN -0.101 nan 8.280 nan 0.000 0.527 61 T N 0.819 115.265 114.554 -0.179 0.000 2.777 61 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 61 T C 1.770 176.323 174.700 -0.244 0.000 1.040 61 T CA 1.662 63.641 62.100 -0.200 0.000 1.141 61 T CB -0.350 68.460 68.868 -0.095 0.000 0.868 61 T HN 0.297 nan 8.240 nan 0.000 0.444 62 L N 0.504 121.581 121.223 -0.243 0.000 2.395 62 L HA 0.249 4.588 4.340 -0.001 0.000 0.218 62 L C 1.304 178.029 176.870 -0.241 0.000 1.130 62 L CA -0.334 54.361 54.840 -0.241 0.000 0.826 62 L CB -0.373 41.504 42.059 -0.302 0.000 0.941 62 L HN 0.117 nan 8.230 nan 0.000 0.451 63 A N 0.840 123.496 122.820 -0.274 0.000 2.409 63 A HA 0.572 4.891 4.320 -0.001 0.000 0.262 63 A C 0.182 177.639 177.584 -0.212 0.000 1.113 63 A CA -0.024 51.858 52.037 -0.259 0.000 0.790 63 A CB 0.147 18.996 19.000 -0.252 0.000 1.046 63 A HN 0.188 nan 8.150 nan 0.000 0.496 64 K N 3.096 123.419 120.400 -0.128 0.000 2.471 64 K HA 0.464 4.783 4.320 -0.001 0.000 0.252 64 K C -0.942 175.687 176.600 0.049 0.000 0.938 64 K CA -0.447 55.807 56.287 -0.055 0.000 0.796 64 K CB 1.238 33.691 32.500 -0.078 0.000 1.161 64 K HN 0.961 nan 8.250 nan 0.000 0.425 65 W N 4.022 125.261 121.300 -0.101 0.000 2.308 65 W HA 0.454 5.114 4.660 -0.001 0.000 0.311 65 W C -1.129 175.362 176.519 -0.047 0.000 1.088 65 W CA -0.129 57.178 57.345 -0.063 0.000 1.309 65 W CB 0.703 30.136 29.460 -0.044 0.000 1.229 65 W HN 0.677 nan 8.180 nan 0.000 0.427 66 E N 3.173 123.142 120.200 -0.385 0.000 2.290 66 E HA 0.120 4.469 4.350 -0.001 0.000 0.274 66 E C 0.475 176.832 176.600 -0.404 0.000 0.889 66 E CA 0.390 56.609 56.400 -0.301 0.000 0.760 66 E CB 1.332 30.938 29.700 -0.156 0.000 1.206 66 E HN 0.702 nan 8.360 nan 0.000 0.419 67 N N 0.443 118.959 118.700 -0.306 0.000 2.754 67 N HA -0.353 4.386 4.740 -0.001 0.000 0.248 67 N C 0.353 175.639 175.510 -0.373 0.000 1.093 67 N CA 1.997 54.893 53.050 -0.257 0.000 0.699 67 N CB -2.702 35.673 38.487 -0.186 0.000 1.016 67 N HN 1.317 nan 8.380 nan 0.000 0.552 68 N N -3.538 114.806 118.700 -0.593 0.000 2.714 68 N HA 0.468 5.208 4.740 -0.001 0.000 0.253 68 N C 0.449 175.391 175.510 -0.947 0.000 1.024 68 N CA 2.351 54.991 53.050 -0.682 0.000 0.726 68 N CB -2.428 35.991 38.487 -0.113 0.000 0.908 68 N HN 2.867 nan 8.380 nan 0.000 0.542 69 K N -0.554 118.932 120.400 -1.524 0.000 2.600 69 K HA 0.802 5.121 4.320 -0.001 0.000 0.262 69 K C -0.277 175.945 176.600 -0.630 0.000 0.935 69 K CA 0.073 55.858 56.287 -0.837 0.000 0.866 69 K CB 0.418 32.694 32.500 -0.374 0.000 1.354 69 K HN 1.558 nan 8.250 nan 0.000 0.419 70 I N 1.269 121.743 120.570 -0.160 0.000 2.779 70 I HA 0.532 4.701 4.170 -0.001 0.000 0.285 70 I C 0.544 176.631 176.117 -0.049 0.000 1.134 70 I CA 0.600 61.935 61.300 0.059 0.000 1.398 70 I CB 1.361 39.488 38.000 0.212 0.000 1.404 70 I HN 0.758 nan 8.210 nan 0.000 0.587 71 S N 6.456 122.098 115.700 -0.096 0.000 2.423 71 S HA 0.564 5.033 4.470 -0.001 0.000 0.213 71 S C -0.778 173.679 174.600 -0.239 0.000 1.131 71 S CA -0.468 57.650 58.200 -0.137 0.000 1.155 71 S CB 0.411 63.548 63.200 -0.105 0.000 1.202 71 S HN 0.745 nan 8.310 nan 0.000 0.441 72 V N 1.719 121.354 119.914 -0.464 0.000 2.644 72 V HA 1.000 5.119 4.120 -0.001 0.000 0.295 72 V C 0.173 176.105 176.094 -0.269 0.000 1.053 72 V CA 0.087 62.056 62.300 -0.552 0.000 0.987 72 V CB 1.198 32.263 31.823 -1.263 0.000 1.006 72 V HN 1.156 nan 8.190 nan 0.000 0.472 73 E N 1.961 122.061 120.200 -0.165 0.000 2.321 73 E HA 1.040 5.389 4.350 -0.001 0.000 0.278 73 E C -1.042 175.531 176.600 -0.046 0.000 0.902 73 E CA 0.196 56.566 56.400 -0.050 0.000 0.758 73 E CB 1.076 30.744 29.700 -0.054 0.000 1.213 73 E HN 2.700 nan 8.360 nan 0.000 0.426 84 T N -2.467 112.155 114.554 0.114 0.000 2.864 84 T HA 0.807 5.156 4.350 -0.001 0.000 0.299 84 T C -0.751 174.001 174.700 0.087 0.000 1.166 84 T CA -0.692 61.472 62.100 0.106 0.000 1.007 84 T CB 2.450 71.391 68.868 0.121 0.000 1.219 84 T HN 0.134 nan 8.240 nan 0.000 0.506 85 M N 1.906 121.535 119.600 0.048 0.000 2.327 85 M HA 0.471 4.950 4.480 -0.001 0.000 0.298 85 M C -1.443 174.829 176.300 -0.046 0.000 1.065 85 M CA -0.199 55.091 55.300 -0.017 0.000 0.916 85 M CB 2.031 34.590 32.600 -0.068 0.000 1.630 85 M HN 0.961 nan 8.290 nan 0.000 0.442 86 T N 5.606 120.081 114.554 -0.132 0.000 2.797 86 T HA 0.735 5.084 4.350 -0.001 0.000 0.279 86 T C -0.658 173.961 174.700 -0.135 0.000 0.991 86 T CA -0.420 61.587 62.100 -0.156 0.000 0.979 86 T CB 1.294 69.896 68.868 -0.442 0.000 0.943 86 T HN 0.538 nan 8.240 nan 0.000 0.444 87 L N 3.379 124.583 121.223 -0.031 0.000 2.342 87 L HA 0.690 5.029 4.340 -0.001 0.000 0.271 87 L C -0.473 176.430 176.870 0.055 0.000 1.008 87 L CA -0.718 54.087 54.840 -0.057 0.000 0.818 87 L CB 1.563 43.561 42.059 -0.102 0.000 1.296 87 L HN 0.536 nan 8.230 nan 0.000 0.427 88 I N 1.383 121.946 120.570 -0.012 0.000 2.465 88 I HA 0.458 4.627 4.170 -0.001 0.000 0.291 88 I C -1.081 174.967 176.117 -0.114 0.000 1.014 88 I CA -0.530 60.823 61.300 0.088 0.000 1.093 88 I CB 1.667 39.771 38.000 0.174 0.000 1.267 88 I HN 0.422 nan 8.210 nan 0.000 0.431 89 Y N 2.913 123.289 120.300 0.126 0.000 2.659 89 Y HA 0.443 4.992 4.550 -0.001 0.000 0.333 89 Y C -0.011 175.948 175.900 0.098 0.000 1.064 89 Y CA -0.890 57.270 58.100 0.101 0.000 1.141 89 Y CB 1.033 39.538 38.460 0.075 0.000 1.316 89 Y HN 0.560 nan 8.280 nan 0.000 0.509 90 D N -0.722 119.830 120.400 0.255 0.000 2.569 90 D HA 0.331 4.970 4.640 -0.001 0.000 0.266 90 D C 0.784 177.157 176.300 0.122 0.000 1.164 90 D CA 0.037 54.127 54.000 0.149 0.000 1.071 90 D CB 0.219 41.089 40.800 0.117 0.000 1.183 90 D HN 0.658 nan 8.370 nan 0.000 0.613 91 E N -1.179 119.061 120.200 0.067 0.000 2.274 91 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 91 E C 1.788 178.414 176.600 0.043 0.000 0.996 91 E CA 1.716 58.143 56.400 0.045 0.000 0.840 91 E CB -1.328 28.383 29.700 0.019 0.000 0.772 91 E HN 0.664 nan 8.360 nan 0.000 0.491 92 T N -4.513 110.074 114.554 0.054 0.000 3.055 92 T HA 0.349 4.698 4.350 -0.001 0.000 0.265 92 T C 1.953 176.682 174.700 0.049 0.000 1.111 92 T CA 1.215 63.343 62.100 0.047 0.000 1.118 92 T CB 0.256 69.155 68.868 0.052 0.000 0.909 92 T HN 1.415 nan 8.240 nan 0.000 0.501 93 G N 0.361 109.208 108.800 0.078 0.000 2.179 93 G HA2 0.062 4.022 3.960 -0.001 0.000 0.220 93 G HA3 0.062 4.022 3.960 -0.001 0.000 0.220 93 G C 0.247 175.262 174.900 0.192 0.000 0.990 93 G CA 0.279 45.426 45.100 0.078 0.000 0.646 93 G HN 0.996 nan 8.290 nan 0.000 0.517 94 K N -0.233 120.276 120.400 0.182 0.000 2.219 94 K HA 0.802 5.121 4.320 -0.001 0.000 0.258 94 K C 0.141 176.868 176.600 0.212 0.000 1.008 94 K CA 0.217 56.608 56.287 0.174 0.000 0.928 94 K CB 0.763 33.328 32.500 0.109 0.000 0.983 94 K HN 1.237 nan 8.250 nan 0.000 0.484 95 L N 2.563 123.824 121.223 0.064 0.000 2.262 95 L HA 0.353 4.692 4.340 -0.001 0.000 0.288 95 L C 0.659 177.468 176.870 -0.101 0.000 1.035 95 L CA -0.158 54.564 54.840 -0.196 0.000 0.820 95 L CB 0.722 42.613 42.059 -0.281 0.000 1.204 95 L HN 0.742 nan 8.230 nan 0.000 0.424 96 L N 4.015 125.203 121.223 -0.058 0.000 2.354 96 L HA 0.257 4.596 4.340 -0.001 0.000 0.212 96 L C -0.373 176.585 176.870 0.147 0.000 1.091 96 L CA 0.021 54.907 54.840 0.077 0.000 0.828 96 L CB 0.011 42.171 42.059 0.167 0.000 0.973 96 L HN 0.623 nan 8.230 nan 0.000 0.461 97 W N -0.779 120.431 121.300 -0.151 0.000 3.953 97 W HA 0.398 5.058 4.660 -0.000 0.000 0.286 97 W C -1.136 175.263 176.519 -0.199 0.000 1.256 97 W CA -0.567 56.697 57.345 -0.135 0.000 1.244 97 W CB 1.367 30.780 29.460 -0.078 0.000 1.262 97 W HN -0.388 nan 8.180 nan 0.000 0.522 98 T N 3.458 117.423 114.554 -0.981 0.000 2.876 98 T HA 0.155 4.504 4.350 -0.001 0.000 0.289 98 T C 0.386 174.165 174.700 -1.535 0.000 1.014 98 T CA -0.279 61.239 62.100 -0.970 0.000 0.986 98 T CB 2.123 70.658 68.868 -0.556 0.000 1.021 98 T HN 0.701 nan 8.240 nan 0.000 0.458 99 Q N 2.090 121.215 119.800 -1.125 0.000 2.297 99 Q HA 0.167 4.506 4.340 -0.001 0.000 0.204 99 Q C 0.588 176.334 176.000 -0.424 0.000 0.962 99 Q CA 0.885 56.233 55.803 -0.758 0.000 0.879 99 Q CB 0.138 28.698 28.738 -0.297 0.000 0.947 99 Q HN 0.704 nan 8.270 nan 0.000 0.462 100 R N -1.188 119.076 120.500 -0.393 0.000 2.561 100 R HA 0.465 4.804 4.340 -0.001 0.000 0.266 100 R C -1.150 174.988 176.300 -0.270 0.000 1.091 100 R CA 0.028 55.969 56.100 -0.265 0.000 0.927 100 R CB -0.925 29.274 30.300 -0.169 0.000 1.240 100 R HN 0.344 nan 8.270 nan 0.000 0.449 101 N N 2.679 121.247 118.700 -0.220 0.000 2.605 101 N HA 0.482 5.221 4.740 -0.001 0.000 0.258 101 N C -0.161 175.247 175.510 -0.171 0.000 1.156 101 N CA -0.059 52.872 53.050 -0.198 0.000 1.008 101 N CB 0.165 38.559 38.487 -0.155 0.000 1.354 101 N HN 0.512 nan 8.380 nan 0.000 0.509 102 I N 2.806 123.236 120.570 -0.234 0.000 2.405 102 I HA 0.306 4.475 4.170 -0.001 0.000 0.280 102 I C -1.613 174.315 176.117 -0.314 0.000 1.027 102 I CA -2.477 58.652 61.300 -0.286 0.000 1.161 102 I CB 1.378 39.101 38.000 -0.462 0.000 1.300 102 I HN 0.289 nan 8.210 nan 0.000 0.463 103 P HA -0.128 nan 4.420 nan 0.000 0.220 103 P C 1.774 179.054 177.300 -0.033 0.000 1.148 103 P CA 1.381 64.434 63.100 -0.079 0.000 0.803 103 P CB 0.004 31.702 31.700 -0.004 0.000 0.782 104 W N 0.153 121.426 121.300 -0.044 0.000 2.418 104 W HA -0.005 4.654 4.660 -0.002 0.000 0.292 104 W C 1.713 178.206 176.519 -0.043 0.000 1.213 104 W CA -0.004 57.315 57.345 -0.044 0.000 1.283 104 W CB -1.554 27.879 29.460 -0.045 0.000 1.119 104 W HN -0.149 nan 8.180 nan 0.000 0.542 105 L N 1.092 121.775 121.223 -0.899 0.000 2.005 105 L HA -0.213 4.126 4.340 -0.001 0.000 0.207 105 L C 2.808 179.497 176.870 -0.302 0.000 1.072 105 L CA 1.646 55.986 54.840 -0.834 0.000 0.744 105 L CB -0.658 40.791 42.059 -1.016 0.000 0.895 105 L HN -0.144 nan 8.230 nan 0.000 0.433 106 I N 0.555 120.976 120.570 -0.250 0.000 2.113 106 I HA -0.424 3.745 4.170 -0.001 0.000 0.242 106 I C 3.076 179.160 176.117 -0.054 0.000 1.064 106 I CA 2.215 63.452 61.300 -0.105 0.000 1.320 106 I CB -0.652 37.284 38.000 -0.107 0.000 1.028 106 I HN 0.264 nan 8.210 nan 0.000 0.406 107 K N 0.302 120.673 120.400 -0.049 0.000 2.097 107 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 107 K C 2.192 178.747 176.600 -0.074 0.000 1.050 107 K CA 1.724 57.989 56.287 -0.037 0.000 0.938 107 K CB -1.415 31.088 32.500 0.005 0.000 0.718 107 K HN 0.554 nan 8.250 nan 0.000 0.442 108 S N 0.421 116.103 115.700 -0.029 0.000 2.442 108 S HA 0.001 4.470 4.470 -0.001 0.000 0.236 108 S C 0.955 175.414 174.600 -0.234 0.000 1.007 108 S CA 0.327 58.503 58.200 -0.041 0.000 0.965 108 S CB -0.440 62.840 63.200 0.133 0.000 0.773 108 S HN 0.387 nan 8.310 nan 0.000 0.504 109 I N 3.615 124.062 120.570 -0.205 0.000 2.460 109 I HA 0.166 4.335 4.170 -0.001 0.000 0.297 109 I C 0.081 175.817 176.117 -0.635 0.000 1.139 109 I CA 0.155 61.259 61.300 -0.327 0.000 1.340 109 I CB -0.660 37.307 38.000 -0.055 0.000 1.444 109 I HN 0.379 nan 8.210 nan 0.000 0.557 110 Q N 9.047 128.031 119.800 -1.361 0.000 2.300 110 Q HA 0.075 4.414 4.340 -0.001 0.000 0.280 110 Q C -1.202 174.370 176.000 -0.712 0.000 1.033 110 Q CA -1.602 53.546 55.803 -1.093 0.000 0.903 110 Q CB 0.316 28.171 28.738 -1.472 0.000 1.195 110 Q HN 0.406 nan 8.270 nan 0.000 0.386 111 P HA -0.145 nan 4.420 nan 0.000 0.222 111 P C 0.926 178.119 177.300 -0.177 0.000 1.147 111 P CA 1.683 64.627 63.100 -0.261 0.000 0.790 111 P CB 0.251 31.849 31.700 -0.170 0.000 0.780 112 E N -0.166 119.937 120.200 -0.162 0.000 2.110 112 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 112 E C 1.671 178.336 176.600 0.109 0.000 0.988 112 E CA 1.091 57.481 56.400 -0.017 0.000 0.804 112 E CB -1.879 27.836 29.700 0.024 0.000 0.745 112 E HN 0.236 nan 8.360 nan 0.000 0.458 113 W N 0.408 121.608 121.300 -0.167 0.000 2.364 113 W HA -0.028 4.632 4.660 -0.001 0.000 0.281 113 W C 2.099 178.520 176.519 -0.164 0.000 1.219 113 W CA 0.868 58.060 57.345 -0.254 0.000 1.220 113 W CB -0.895 28.204 29.460 -0.601 0.000 1.127 113 W HN 0.303 nan 8.180 nan 0.000 0.556 114 L N 0.240 121.478 121.223 0.024 0.000 2.240 114 L HA -0.056 4.283 4.340 -0.001 0.000 0.211 114 L C 2.632 179.502 176.870 -0.000 0.000 1.106 114 L CA 1.418 56.229 54.840 -0.049 0.000 0.793 114 L CB -1.492 40.450 42.059 -0.194 0.000 0.927 114 L HN -0.061 nan 8.230 nan 0.000 0.446 115 K N 0.371 120.782 120.400 0.017 0.000 2.360 115 K HA -0.013 4.306 4.320 -0.001 0.000 0.201 115 K C 0.936 177.555 176.600 0.032 0.000 1.046 115 K CA 1.405 57.706 56.287 0.023 0.000 0.945 115 K CB -0.816 31.699 32.500 0.025 0.000 0.750 115 K HN 0.417 nan 8.250 nan 0.000 0.464 116 T N 0.436 115.022 114.554 0.053 0.000 2.906 116 T HA 0.389 4.739 4.350 -0.001 0.000 0.295 116 T C -1.019 173.711 174.700 0.051 0.000 1.075 116 T CA -0.967 61.161 62.100 0.045 0.000 1.005 116 T CB 1.312 70.213 68.868 0.055 0.000 1.136 116 T HN 0.268 nan 8.240 nan 0.000 0.498 117 N N 1.208 119.918 118.700 0.017 0.000 2.468 117 N HA 0.558 5.297 4.740 -0.001 0.000 0.265 117 N C 0.217 175.744 175.510 0.028 0.000 1.199 117 N CA 0.226 53.286 53.050 0.016 0.000 0.928 117 N CB 0.941 39.416 38.487 -0.021 0.000 1.059 117 N HN 1.026 nan 8.380 nan 0.000 0.467 118 G N -1.216 107.617 108.800 0.055 0.000 2.489 118 G HA2 0.570 4.529 3.960 -0.001 0.000 0.291 118 G HA3 0.570 4.529 3.960 -0.001 0.000 0.291 118 G C -1.852 172.995 174.900 -0.088 0.000 1.487 118 G CA -0.770 44.304 45.100 -0.042 0.000 0.795 118 G HN 0.409 nan 8.290 nan 0.000 0.513 119 F N 0.605 120.347 119.950 -0.346 0.000 2.444 119 F HA 0.883 5.409 4.527 -0.001 0.000 0.342 119 F C 0.017 175.414 175.800 -0.672 0.000 1.121 119 F CA -0.870 56.959 58.000 -0.285 0.000 0.997 119 F CB 1.172 40.087 39.000 -0.143 0.000 1.130 119 F HN 0.852 nan 8.300 nan 0.000 0.454 120 H N 0.082 118.933 119.070 -0.364 0.000 2.906 120 H HA 0.728 5.283 4.556 -0.001 0.000 0.337 120 H C -1.346 173.808 175.328 -0.289 0.000 1.257 120 H CA -0.806 54.904 56.048 -0.563 0.000 1.192 120 H CB 1.864 30.766 29.762 -1.433 0.000 1.912 120 H HN 0.735 nan 8.280 nan 0.000 0.573 121 E N -0.266 119.892 120.200 -0.070 0.000 2.293 121 E HA 0.684 5.034 4.350 -0.001 0.000 0.270 121 E C -1.270 175.475 176.600 0.242 0.000 0.879 121 E CA -0.593 55.859 56.400 0.088 0.000 0.756 121 E CB 2.469 32.214 29.700 0.074 0.000 1.208 121 E HN 0.537 nan 8.360 nan 0.000 0.428 122 I N 1.165 121.907 120.570 0.287 0.000 2.439 122 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 122 I C -0.372 175.912 176.117 0.278 0.000 1.021 122 I CA -0.633 60.871 61.300 0.341 0.000 1.091 122 I CB 1.602 39.818 38.000 0.361 0.000 1.242 122 I HN 0.504 nan 8.210 nan 0.000 0.439 123 E N 3.245 123.576 120.200 0.218 0.000 2.227 123 E HA 0.658 5.007 4.350 -0.001 0.000 0.282 123 E C -0.074 176.581 176.600 0.091 0.000 1.015 123 E CA -0.075 56.416 56.400 0.152 0.000 0.823 123 E CB 1.709 31.474 29.700 0.108 0.000 1.081 123 E HN 0.855 nan 8.360 nan 0.000 0.396 124 T N 1.673 116.237 114.554 0.017 0.000 2.654 124 T HA 0.275 4.624 4.350 -0.001 0.000 0.289 124 T C -1.199 173.416 174.700 -0.142 0.000 1.062 124 T CA -0.861 61.134 62.100 -0.176 0.000 1.041 124 T CB 0.899 69.439 68.868 -0.546 0.000 1.417 124 T HN 0.638 nan 8.240 nan 0.000 0.510 125 N N 0.477 119.037 118.700 -0.233 0.000 2.458 125 N HA 0.333 5.072 4.740 -0.001 0.000 0.271 125 N C 1.115 176.551 175.510 -0.123 0.000 1.210 125 N CA -0.683 52.279 53.050 -0.147 0.000 0.978 125 N CB 1.568 39.967 38.487 -0.147 0.000 1.206 125 N HN 0.267 nan 8.380 nan 0.000 0.536 126 V N 0.852 120.727 119.914 -0.064 0.000 2.490 126 V HA -0.242 3.878 4.120 -0.001 0.000 0.250 126 V C 2.333 178.401 176.094 -0.043 0.000 1.061 126 V CA 2.926 65.209 62.300 -0.029 0.000 1.064 126 V CB -1.243 30.573 31.823 -0.012 0.000 0.670 126 V HN 0.868 nan 8.190 nan 0.000 0.461 127 D N -1.118 119.236 120.400 -0.077 0.000 2.224 127 D HA 0.055 4.694 4.640 -0.001 0.000 0.205 127 D C 2.012 178.255 176.300 -0.094 0.000 0.965 127 D CA 1.423 55.380 54.000 -0.072 0.000 0.852 127 D CB -0.301 40.451 40.800 -0.079 0.000 0.947 127 D HN 0.702 nan 8.370 nan 0.000 0.494 128 A N -0.385 122.319 122.820 -0.194 0.000 1.911 128 A HA 0.131 4.450 4.320 -0.001 0.000 0.212 128 A C 2.484 180.046 177.584 -0.036 0.000 1.189 128 A CA 2.064 53.933 52.037 -0.279 0.000 0.639 128 A CB -0.490 17.984 19.000 -0.877 0.000 0.839 128 A HN 0.343 nan 8.150 nan 0.000 0.449 129 T N 0.259 114.791 114.554 -0.036 0.000 2.788 129 T HA -0.096 4.253 4.350 -0.001 0.000 0.268 129 T C 2.144 176.907 174.700 0.104 0.000 1.044 129 T CA 1.824 63.992 62.100 0.113 0.000 1.139 129 T CB -0.206 68.788 68.868 0.209 0.000 0.867 129 T HN 0.433 nan 8.240 nan 0.000 0.454 130 S N 0.236 115.968 115.700 0.053 0.000 2.428 130 S HA -0.030 4.440 4.470 -0.001 0.000 0.230 130 S C 2.116 176.747 174.600 0.051 0.000 1.014 130 S CA 0.772 58.997 58.200 0.042 0.000 0.957 130 S CB -0.192 63.023 63.200 0.025 0.000 0.784 130 S HN 0.423 nan 8.310 nan 0.000 0.499 131 T N 1.361 115.954 114.554 0.065 0.000 3.107 131 T HA 0.242 4.591 4.350 -0.001 0.000 0.249 131 T C 1.317 176.089 174.700 0.120 0.000 1.096 131 T CA 0.023 62.172 62.100 0.082 0.000 1.012 131 T CB -0.163 68.749 68.868 0.074 0.000 0.977 131 T HN 0.105 nan 8.240 nan 0.000 0.527 132 L N 0.546 121.852 121.223 0.139 0.000 2.127 132 L HA 0.419 4.758 4.340 -0.001 0.000 0.203 132 L C 0.612 177.523 176.870 0.068 0.000 1.080 132 L CA 1.304 56.221 54.840 0.129 0.000 0.768 132 L CB -0.036 42.126 42.059 0.171 0.000 0.924 132 L HN 0.213 nan 8.230 nan 0.000 0.444 133 L N -1.576 119.673 121.223 0.043 0.000 2.431 133 L HA 0.295 4.635 4.340 -0.001 0.000 0.260 133 L C 0.871 177.788 176.870 0.077 0.000 1.098 133 L CA -0.621 54.226 54.840 0.011 0.000 0.800 133 L CB 0.849 42.808 42.059 -0.167 0.000 1.210 133 L HN -0.120 nan 8.230 nan 0.000 0.465 134 S N 0.208 115.998 115.700 0.151 0.000 2.559 134 S HA 0.017 4.486 4.470 -0.001 0.000 0.282 134 S C 1.224 175.898 174.600 0.123 0.000 1.336 134 S CA 0.529 58.815 58.200 0.143 0.000 1.037 134 S CB 1.089 64.390 63.200 0.168 0.000 0.853 134 S HN 0.713 nan 8.310 nan 0.000 0.523 135 E N 1.763 122.014 120.200 0.085 0.000 2.204 135 E HA 0.008 4.357 4.350 -0.001 0.000 0.194 135 E C 1.124 177.767 176.600 0.071 0.000 0.989 135 E CA 1.698 58.138 56.400 0.067 0.000 0.824 135 E CB -1.207 28.522 29.700 0.048 0.000 0.756 135 E HN 0.982 nan 8.360 nan 0.000 0.477 136 D N -0.747 119.700 120.400 0.078 0.000 2.957 136 D HA 0.414 5.053 4.640 -0.001 0.000 0.352 136 D C -0.144 176.204 176.300 0.080 0.000 1.352 136 D CA -0.222 53.818 54.000 0.067 0.000 0.831 136 D CB -0.675 40.147 40.800 0.037 0.000 1.147 136 D HN 0.631 nan 8.370 nan 0.000 0.467 137 H N -0.133 118.956 119.070 0.031 0.000 2.679 137 H HA 0.314 4.870 4.556 -0.001 0.000 0.369 137 H C 2.136 177.482 175.328 0.030 0.000 1.178 137 H CA 1.017 57.085 56.048 0.033 0.000 1.419 137 H CB 2.009 31.796 29.762 0.042 0.000 1.458 137 H HN 0.147 nan 8.280 nan 0.000 0.605 138 S N 2.429 118.156 115.700 0.045 0.000 2.420 138 S HA -0.200 4.270 4.470 -0.001 0.000 0.237 138 S C 1.741 176.447 174.600 0.177 0.000 1.023 138 S CA 1.296 59.556 58.200 0.100 0.000 0.991 138 S CB -0.436 62.786 63.200 0.036 0.000 0.792 138 S HN 0.719 nan 8.310 nan 0.000 0.488 139 A N 0.080 123.075 122.820 0.291 0.000 2.308 139 A HA 0.317 4.637 4.320 -0.001 0.000 0.217 139 A C 1.941 179.577 177.584 0.087 0.000 1.216 139 A CA -0.148 51.976 52.037 0.145 0.000 0.864 139 A CB -0.132 18.926 19.000 0.097 0.000 0.902 139 A HN 0.472 nan 8.150 nan 0.000 0.499 140 Q N -0.222 119.639 119.800 0.101 0.000 2.119 140 Q HA -0.167 4.172 4.340 -0.001 0.000 0.201 140 Q C 2.188 178.217 176.000 0.050 0.000 0.972 140 Q CA 1.994 57.838 55.803 0.068 0.000 0.847 140 Q CB -0.642 28.140 28.738 0.074 0.000 0.903 140 Q HN 0.865 nan 8.270 nan 0.000 0.433 141 E N 1.378 121.608 120.200 0.050 0.000 2.106 141 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 141 E C 2.096 178.715 176.600 0.031 0.000 0.984 141 E CA 1.990 58.412 56.400 0.036 0.000 0.806 141 E CB -0.842 28.878 29.700 0.034 0.000 0.750 141 E HN 0.545 nan 8.360 nan 0.000 0.458 142 K N 0.368 120.790 120.400 0.036 0.000 2.103 142 K HA 0.256 4.575 4.320 -0.001 0.000 0.204 142 K C 2.272 178.887 176.600 0.024 0.000 1.052 142 K CA 1.225 57.529 56.287 0.029 0.000 0.945 142 K CB -0.635 31.885 32.500 0.032 0.000 0.722 142 K HN 0.419 nan 8.250 nan 0.000 0.443 143 L N 0.378 121.617 121.223 0.027 0.000 2.395 143 L HA 0.008 4.347 4.340 -0.001 0.000 0.218 143 L C 3.173 180.054 176.870 0.018 0.000 1.130 143 L CA 1.146 55.999 54.840 0.022 0.000 0.826 143 L CB -0.290 41.785 42.059 0.026 0.000 0.941 143 L HN 0.472 nan 8.230 nan 0.000 0.451 144 K N 0.461 120.873 120.400 0.020 0.000 2.103 144 K HA -0.057 4.263 4.320 -0.001 0.000 0.204 144 K C 2.160 178.767 176.600 0.012 0.000 1.052 144 K CA 1.460 57.757 56.287 0.016 0.000 0.945 144 K CB -1.249 31.262 32.500 0.018 0.000 0.722 144 K HN 0.468 nan 8.250 nan 0.000 0.443 145 E N 0.394 120.602 120.200 0.013 0.000 2.072 145 E HA 0.156 4.505 4.350 -0.001 0.000 0.191 145 E C 2.455 179.060 176.600 0.008 0.000 0.985 145 E CA 1.529 57.935 56.400 0.011 0.000 0.801 145 E CB -1.273 28.434 29.700 0.012 0.000 0.750 145 E HN 0.882 nan 8.360 nan 0.000 0.452 146 V N 0.319 120.238 119.914 0.009 0.000 2.970 146 V HA 0.045 4.165 4.120 -0.001 0.000 0.260 146 V C 2.394 178.490 176.094 0.004 0.000 1.100 146 V CA 2.217 64.522 62.300 0.007 0.000 1.122 146 V CB -0.463 31.366 31.823 0.009 0.000 0.721 146 V HN 0.395 nan 8.190 nan 0.000 0.483 147 R N -0.628 119.874 120.500 0.004 0.000 2.090 147 R HA -0.026 4.313 4.340 -0.001 0.000 0.219 147 R C 2.147 178.446 176.300 -0.001 0.000 1.100 147 R CA 1.146 57.245 56.100 -0.001 0.000 0.991 147 R CB 0.028 30.328 30.300 -0.001 0.000 0.893 147 R HN 0.730 nan 8.270 nan 0.000 0.443 148 E N -0.089 120.112 120.200 0.002 0.000 2.338 148 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 148 E C 0.900 177.501 176.600 0.001 0.000 1.007 148 E CA 1.131 57.531 56.400 0.001 0.000 0.849 148 E CB 0.114 29.816 29.700 0.003 0.000 0.774 148 E HN 0.368 nan 8.360 nan 0.000 0.506 149 D N 0.407 120.808 120.400 0.002 0.000 2.162 149 D HA -0.095 4.545 4.640 -0.001 0.000 0.205 149 D C -0.044 176.256 176.300 -0.000 0.000 0.964 149 D CA 0.764 54.765 54.000 0.001 0.000 0.847 149 D CB 0.521 41.323 40.800 0.003 0.000 0.988 149 D HN -0.097 nan 8.370 nan 0.000 0.480 150 D N -0.906 119.493 120.400 -0.002 0.000 2.354 150 D HA 0.061 4.701 4.640 -0.001 0.000 0.230 150 D C -0.227 176.068 176.300 -0.008 0.000 1.361 150 D CA -0.352 53.645 54.000 -0.004 0.000 0.992 150 D CB 0.909 41.707 40.800 -0.003 0.000 1.409 150 D HN 0.059 nan 8.370 nan 0.000 0.573 151 D N 1.483 121.877 120.400 -0.010 0.000 2.182 151 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 151 D C 1.011 177.298 176.300 -0.022 0.000 0.986 151 D CA 0.778 54.769 54.000 -0.015 0.000 0.847 151 D CB 0.168 40.959 40.800 -0.015 0.000 0.942 151 D HN 0.257 nan 8.370 nan 0.000 0.467 152 D N 0.022 120.410 120.400 -0.020 0.000 2.325 152 D HA 0.234 4.874 4.640 -0.001 0.000 0.225 152 D C 0.174 176.459 176.300 -0.024 0.000 1.096 152 D CA -0.050 53.935 54.000 -0.026 0.000 0.844 152 D CB -0.314 40.473 40.800 -0.022 0.000 0.925 152 D HN 0.331 nan 8.370 nan 0.000 0.513 153 A N 0.500 123.310 122.820 -0.018 0.000 2.577 153 A HA 0.011 4.330 4.320 -0.001 0.000 0.233 153 A C 0.438 178.014 177.584 -0.013 0.000 1.076 153 A CA 0.180 52.211 52.037 -0.010 0.000 0.767 153 A CB 0.110 19.108 19.000 -0.004 0.000 1.017 153 A HN 0.343 nan 8.150 nan 0.000 0.511 154 E N 1.493 121.693 120.200 0.001 0.000 2.092 154 E HA 0.401 4.750 4.350 -0.001 0.000 0.271 154 E C -0.673 175.947 176.600 0.034 0.000 0.919 154 E CA -0.511 55.894 56.400 0.009 0.000 0.760 154 E CB 0.420 30.128 29.700 0.014 0.000 1.106 154 E HN 0.586 nan 8.360 nan 0.000 0.408 155 M N 2.607 122.239 119.600 0.054 0.000 2.277 155 M HA 0.254 4.733 4.480 -0.001 0.000 0.350 155 M C 0.144 176.560 176.300 0.194 0.000 1.180 155 M CA -0.273 55.102 55.300 0.126 0.000 1.103 155 M CB 1.225 33.949 32.600 0.207 0.000 1.577 155 M HN 0.463 nan 8.290 nan 0.000 0.459 156 T N 2.930 117.602 114.554 0.197 0.000 2.893 156 T HA 0.522 4.872 4.350 -0.001 0.000 0.291 156 T C -1.152 173.687 174.700 0.231 0.000 1.028 156 T CA -0.467 61.773 62.100 0.235 0.000 0.995 156 T CB 1.064 70.011 68.868 0.132 0.000 1.051 156 T HN 0.670 nan 8.240 nan 0.000 0.470 157 H N 1.964 121.102 119.070 0.114 0.000 2.679 157 H HA 0.417 4.973 4.556 -0.001 0.000 0.360 157 H C -0.380 175.009 175.328 0.102 0.000 1.105 157 H CA -0.861 55.255 56.048 0.113 0.000 1.196 157 H CB 2.204 32.059 29.762 0.155 0.000 1.636 157 H HN 0.539 nan 8.280 nan 0.000 0.531 158 S N 1.770 117.554 115.700 0.139 0.000 2.584 158 S HA 0.323 4.792 4.470 -0.001 0.000 0.273 158 S C -0.025 174.648 174.600 0.122 0.000 1.311 158 S CA -0.622 57.636 58.200 0.097 0.000 1.034 158 S CB 1.100 64.332 63.200 0.054 0.000 0.939 158 S HN 0.277 nan 8.310 nan 0.000 0.513 159 V N 1.869 121.838 119.914 0.093 0.000 2.623 159 V HA 0.698 4.817 4.120 -0.001 0.000 0.304 159 V C -0.282 175.873 176.094 0.103 0.000 1.054 159 V CA -0.788 61.580 62.300 0.114 0.000 0.882 159 V CB 1.540 33.445 31.823 0.137 0.000 1.002 159 V HN 0.960 nan 8.190 nan 0.000 0.424 160 A N 4.611 127.503 122.820 0.120 0.000 2.318 160 A HA 0.907 5.227 4.320 -0.001 0.000 0.324 160 A C -0.771 176.900 177.584 0.144 0.000 1.170 160 A CA -0.550 51.563 52.037 0.127 0.000 0.810 160 A CB 1.512 20.579 19.000 0.111 0.000 1.198 160 A HN 0.697 nan 8.150 nan 0.000 0.484 161 V N 2.645 122.648 119.914 0.148 0.000 2.513 161 V HA 0.588 4.707 4.120 -0.001 0.000 0.299 161 V C -0.378 175.774 176.094 0.097 0.000 1.035 161 V CA -0.679 61.702 62.300 0.135 0.000 0.889 161 V CB 1.771 33.672 31.823 0.130 0.000 0.988 161 V HN 0.946 nan 8.190 nan 0.000 0.440 162 N N 2.976 121.727 118.700 0.085 0.000 2.324 162 N HA 0.547 5.286 4.740 -0.001 0.000 0.285 162 N C -1.516 173.937 175.510 -0.095 0.000 1.076 162 N CA -0.468 52.553 53.050 -0.049 0.000 0.864 162 N CB 1.768 40.186 38.487 -0.114 0.000 1.632 162 N HN 0.596 nan 8.380 nan 0.000 0.478 163 I N 2.888 123.323 120.570 -0.225 0.000 2.377 163 I HA 0.316 4.485 4.170 -0.001 0.000 0.293 163 I C -0.813 175.094 176.117 -0.351 0.000 0.987 163 I CA -0.767 60.455 61.300 -0.132 0.000 1.185 163 I CB 0.970 38.933 38.000 -0.061 0.000 1.341 163 I HN 0.466 nan 8.210 nan 0.000 0.455 164 Y N 6.567 126.817 120.300 -0.082 0.000 2.356 164 Y HA 0.376 4.925 4.550 -0.001 0.000 0.334 164 Y C -2.172 173.672 175.900 -0.094 0.000 0.958 164 Y CA -2.942 55.037 58.100 -0.201 0.000 1.196 164 Y CB 0.533 38.708 38.460 -0.474 0.000 1.137 164 Y HN 0.366 nan 8.280 nan 0.000 0.485 165 P HA -0.023 nan 4.420 nan 0.000 0.266 165 P C -0.082 177.249 177.300 0.051 0.000 1.186 165 P CA 0.091 63.200 63.100 0.015 0.000 0.767 165 P CB 0.680 32.375 31.700 -0.009 0.000 0.820 166 A N 2.736 125.568 122.820 0.021 0.000 2.409 166 A HA 0.508 4.828 4.320 -0.001 0.000 0.246 166 A C 0.308 177.901 177.584 0.016 0.000 1.099 166 A CA 0.714 52.752 52.037 0.000 0.000 0.789 166 A CB -0.226 18.750 19.000 -0.041 0.000 1.053 166 A HN 0.548 nan 8.150 nan 0.000 0.503 167 T N -1.217 113.337 114.554 0.000 0.000 2.802 167 T HA 0.507 4.856 4.350 -0.001 0.000 0.311 167 T C 1.200 175.899 174.700 -0.002 0.000 1.405 167 T CA 0.065 62.175 62.100 0.018 0.000 1.016 167 T CB 1.409 70.312 68.868 0.057 0.000 1.352 167 T HN 1.308 nan 8.240 nan 0.000 0.498 168 A N 1.103 123.930 122.820 0.012 0.000 1.915 168 A HA -0.150 4.169 4.320 -0.001 0.000 0.220 168 A C 2.462 180.060 177.584 0.023 0.000 1.198 168 A CA 3.051 55.098 52.037 0.017 0.000 0.647 168 A CB -1.182 17.832 19.000 0.023 0.000 0.825 168 A HN 0.995 nan 8.150 nan 0.000 0.456 169 R N -0.403 120.113 120.500 0.027 0.000 2.066 169 R HA 0.276 4.615 4.340 -0.001 0.000 0.232 169 R C 1.226 177.550 176.300 0.041 0.000 1.131 169 R CA 1.681 57.812 56.100 0.051 0.000 0.955 169 R CB -0.986 29.337 30.300 0.038 0.000 0.851 169 R HN 0.918 nan 8.270 nan 0.000 0.432 170 M N -1.016 118.546 119.600 -0.062 0.000 2.470 170 M HA 0.590 5.069 4.480 -0.001 0.000 0.285 170 M C -3.053 173.064 176.300 -0.305 0.000 1.213 170 M CA -2.517 52.630 55.300 -0.256 0.000 0.901 170 M CB 2.866 35.393 32.600 -0.121 0.000 1.718 170 M HN -0.143 nan 8.290 nan 0.000 0.469 171 P HA 0.065 nan 4.420 nan 0.000 0.277 171 P C -0.963 176.229 177.300 -0.180 0.000 1.276 171 P CA -0.248 62.628 63.100 -0.372 0.000 0.788 171 P CB 0.495 31.860 31.700 -0.558 0.000 1.114 172 Q N -0.015 119.729 119.800 -0.093 0.000 2.247 172 Q HA 0.078 4.417 4.340 -0.001 0.000 0.288 172 Q C -1.084 174.941 176.000 0.042 0.000 1.079 172 Q CA 0.100 55.907 55.803 0.006 0.000 0.932 172 Q CB -0.098 28.643 28.738 0.006 0.000 1.133 172 Q HN 0.213 nan 8.270 nan 0.000 0.377 173 L N 3.750 125.065 121.223 0.154 0.000 2.329 173 L HA 0.415 4.754 4.340 -0.001 0.000 0.279 173 L C -0.319 176.731 176.870 0.299 0.000 1.014 173 L CA 0.014 54.982 54.840 0.212 0.000 0.814 173 L CB 2.182 44.389 42.059 0.246 0.000 1.257 173 L HN 0.532 nan 8.230 nan 0.000 0.424 174 T N 5.097 119.818 114.554 0.278 0.000 2.770 174 T HA 0.646 4.996 4.350 -0.001 0.000 0.283 174 T C -0.173 174.742 174.700 0.358 0.000 0.988 174 T CA -0.184 62.085 62.100 0.282 0.000 0.957 174 T CB 0.557 69.534 68.868 0.182 0.000 0.930 174 T HN 0.258 nan 8.240 nan 0.000 0.443 175 I N 3.441 124.234 120.570 0.372 0.000 2.389 175 I HA 0.487 4.656 4.170 -0.001 0.000 0.288 175 I C -0.574 175.715 176.117 0.288 0.000 0.999 175 I CA -1.108 60.400 61.300 0.347 0.000 1.129 175 I CB 1.842 40.066 38.000 0.374 0.000 1.288 175 I HN 0.233 nan 8.210 nan 0.000 0.444 176 V N 7.143 127.225 119.914 0.280 0.000 2.409 176 V HA 0.442 4.561 4.120 -0.001 0.000 0.291 176 V C -0.148 176.046 176.094 0.167 0.000 1.020 176 V CA -0.650 61.789 62.300 0.233 0.000 0.848 176 V CB 2.113 34.116 31.823 0.300 0.000 0.990 176 V HN 0.426 nan 8.190 nan 0.000 0.430 177 V N 5.532 125.532 119.914 0.143 0.000 2.483 177 V HA 0.488 4.607 4.120 -0.001 0.000 0.297 177 V C -0.280 175.880 176.094 0.110 0.000 1.027 177 V CA -0.632 61.734 62.300 0.110 0.000 0.855 177 V CB 2.032 33.925 31.823 0.117 0.000 0.995 177 V HN 0.601 nan 8.190 nan 0.000 0.424 178 V N 3.205 123.176 119.914 0.094 0.000 2.398 178 V HA 0.364 4.483 4.120 -0.001 0.000 0.286 178 V C -0.002 176.169 176.094 0.128 0.000 1.026 178 V CA -0.579 61.791 62.300 0.117 0.000 0.868 178 V CB 1.811 33.684 31.823 0.085 0.000 0.982 178 V HN 0.845 nan 8.190 nan 0.000 0.443 179 D N 3.374 123.860 120.400 0.142 0.000 2.358 179 D HA 0.071 4.710 4.640 -0.001 0.000 0.258 179 D C 1.269 177.686 176.300 0.194 0.000 1.223 179 D CA 0.216 54.286 54.000 0.116 0.000 0.886 179 D CB 1.768 42.603 40.800 0.058 0.000 1.120 179 D HN 0.786 nan 8.370 nan 0.000 0.482 180 T N 0.771 115.423 114.554 0.165 0.000 3.129 180 T HA 0.078 4.427 4.350 -0.001 0.000 0.251 180 T C 1.039 175.829 174.700 0.151 0.000 1.117 180 T CA -0.309 61.935 62.100 0.239 0.000 1.034 180 T CB -0.332 68.612 68.868 0.126 0.000 0.968 180 T HN 0.377 nan 8.240 nan 0.000 0.526 181 I N 0.298 120.856 120.570 -0.020 0.000 2.339 181 I HA 0.621 4.790 4.170 -0.001 0.000 0.290 181 I C -2.912 173.012 176.117 -0.321 0.000 0.994 181 I CA -3.092 58.138 61.300 -0.117 0.000 1.191 181 I CB 1.357 39.324 38.000 -0.055 0.000 1.343 181 I HN -0.239 nan 8.210 nan 0.000 0.458 182 P HA 0.122 nan 4.420 nan 0.000 0.273 182 P C 0.886 178.054 177.300 -0.221 0.000 1.250 182 P CA -0.197 62.560 63.100 -0.573 0.000 0.793 182 P CB 0.710 32.223 31.700 -0.311 0.000 1.011 183 I N -1.880 118.607 120.570 -0.139 0.000 3.001 183 I HA -0.097 4.072 4.170 -0.001 0.000 0.268 183 I C 1.476 177.571 176.117 -0.036 0.000 1.267 183 I CA 1.429 62.693 61.300 -0.060 0.000 1.472 183 I CB -1.079 36.905 38.000 -0.027 0.000 1.089 183 I HN 0.083 nan 8.210 nan 0.000 0.468 184 E N 1.397 121.576 120.200 -0.035 0.000 2.204 184 E HA 0.029 4.379 4.350 -0.001 0.000 0.194 184 E C 1.695 178.288 176.600 -0.011 0.000 0.989 184 E CA 1.006 57.399 56.400 -0.013 0.000 0.824 184 E CB -0.228 29.471 29.700 -0.001 0.000 0.756 184 E HN 0.608 nan 8.360 nan 0.000 0.477 185 L N -0.729 120.482 121.223 -0.021 0.000 2.653 185 L HA 0.268 4.607 4.340 -0.001 0.000 0.231 185 L C 1.048 177.915 176.870 -0.004 0.000 1.153 185 L CA -0.212 54.623 54.840 -0.009 0.000 0.933 185 L CB -0.699 41.355 42.059 -0.008 0.000 1.175 185 L HN -0.042 nan 8.230 nan 0.000 0.473 186 K N 0.000 120.395 120.400 -0.008 0.000 2.780 186 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 186 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 186 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543