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 1y80_1_A DATA FIRST_RESID 85 DATA SEQUENCE MPSVGKIVLG TVKGDLHDIG KNLVAMMLES GGFTVYNLGV DIEPGKFVEA DATA SEQUENCE VKKYQPDIVG MSALLTTTMM NMKSTIDALI AAGLRDRVKV IVGGAPLSQD DATA SEQUENCE FADEIGADGY APDAASATEL CRQLL 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 85 M HA 0.000 nan 4.480 nan 0.000 0.227 85 M C 0.000 176.275 176.300 -0.042 0.000 1.140 85 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 85 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 86 P HA 0.147 nan 4.420 nan 0.000 0.266 86 P C -0.895 176.363 177.300 -0.070 0.000 1.195 86 P CA -0.031 63.041 63.100 -0.047 0.000 0.768 86 P CB 0.710 32.382 31.700 -0.047 0.000 0.838 87 S N 1.106 116.771 115.700 -0.059 0.000 2.505 87 S HA 0.163 4.634 4.470 0.001 0.000 0.276 87 S C 0.877 175.407 174.600 -0.117 0.000 1.274 87 S CA -0.579 57.575 58.200 -0.076 0.000 1.053 87 S CB -0.005 63.179 63.200 -0.027 0.000 0.919 87 S HN 0.349 nan 8.310 nan 0.000 0.490 88 V N 2.650 122.422 119.914 -0.236 0.000 3.542 88 V HA 0.703 4.824 4.120 0.001 0.000 0.296 88 V C 0.743 176.664 176.094 -0.288 0.000 1.364 88 V CA 0.512 62.622 62.300 -0.316 0.000 1.118 88 V CB -0.770 30.759 31.823 -0.490 0.000 0.972 88 V HN 1.029 nan 8.190 nan 0.000 0.430 89 G N -0.101 108.642 108.800 -0.095 0.000 2.328 89 G HA2 0.361 4.322 3.960 0.001 0.000 0.299 89 G HA3 0.361 4.322 3.960 0.001 0.000 0.299 89 G C -1.722 173.356 174.900 0.297 0.000 1.435 89 G CA -1.042 44.173 45.100 0.193 0.000 0.865 89 G HN 0.183 nan 8.290 nan 0.000 0.601 90 K N 0.042 120.604 120.400 0.269 0.000 2.345 90 K HA 0.696 5.017 4.320 0.001 0.000 0.255 90 K C -0.789 175.926 176.600 0.191 0.000 0.934 90 K CA -0.653 55.772 56.287 0.228 0.000 0.801 90 K CB 2.324 34.997 32.500 0.288 0.000 1.137 90 K HN 0.402 nan 8.250 nan 0.000 0.424 91 I N 2.640 123.280 120.570 0.116 0.000 2.499 91 I HA 0.265 4.436 4.170 0.001 0.000 0.288 91 I C -0.603 175.589 176.117 0.126 0.000 1.048 91 I CA -1.266 60.067 61.300 0.054 0.000 1.062 91 I CB 2.100 40.033 38.000 -0.111 0.000 1.238 91 I HN 0.186 nan 8.210 nan 0.000 0.426 92 V N 7.215 127.236 119.914 0.177 0.000 2.407 92 V HA 0.451 4.572 4.120 0.001 0.000 0.278 92 V C 0.004 176.208 176.094 0.184 0.000 1.037 92 V CA -0.301 62.126 62.300 0.211 0.000 0.900 92 V CB 1.598 33.583 31.823 0.271 0.000 0.983 92 V HN 0.461 nan 8.190 nan 0.000 0.459 93 L N 4.378 125.693 121.223 0.154 0.000 2.381 93 L HA 0.950 5.291 4.340 0.001 0.000 0.268 93 L C 0.250 177.232 176.870 0.185 0.000 0.997 93 L CA -0.347 54.590 54.840 0.161 0.000 0.818 93 L CB 2.300 44.399 42.059 0.066 0.000 1.310 93 L HN 0.780 nan 8.230 nan 0.000 0.416 94 G N 0.328 109.312 108.800 0.307 0.000 2.698 94 G HA2 0.504 4.465 3.960 0.001 0.000 0.293 94 G HA3 0.504 4.465 3.960 0.001 0.000 0.293 94 G C -1.355 173.730 174.900 0.309 0.000 1.437 94 G CA -0.364 44.873 45.100 0.228 0.000 0.852 94 G HN 0.314 nan 8.290 nan 0.000 0.499 95 T N 1.037 115.704 114.554 0.189 0.000 2.856 95 T HA 0.495 4.846 4.350 0.001 0.000 0.292 95 T C 1.078 175.917 174.700 0.231 0.000 0.980 95 T CA -0.199 62.012 62.100 0.184 0.000 1.091 95 T CB 1.277 70.220 68.868 0.124 0.000 0.936 95 T HN 1.067 nan 8.240 nan 0.000 0.503 96 V N 1.497 121.551 119.914 0.234 0.000 3.319 96 V HA 0.406 4.527 4.120 0.001 0.000 0.303 96 V C 0.746 176.948 176.094 0.180 0.000 1.094 96 V CA -1.151 61.307 62.300 0.264 0.000 1.106 96 V CB 0.213 32.137 31.823 0.169 0.000 1.099 96 V HN 0.830 nan 8.190 nan 0.000 0.476 97 K N 1.037 121.543 120.400 0.177 0.000 2.530 97 K HA 0.249 4.570 4.320 0.001 0.000 0.280 97 K C 1.216 177.869 176.600 0.087 0.000 1.004 97 K CA 1.145 57.501 56.287 0.115 0.000 1.071 97 K CB -0.316 32.248 32.500 0.108 0.000 0.876 97 K HN 1.718 nan 8.250 nan 0.000 0.487 98 G N 2.781 111.622 108.800 0.068 0.000 2.199 98 G HA2 -0.229 3.732 3.960 0.001 0.000 0.254 98 G HA3 -0.229 3.732 3.960 0.001 0.000 0.254 98 G C -0.264 174.677 174.900 0.068 0.000 0.982 98 G CA 0.337 45.472 45.100 0.058 0.000 0.632 98 G HN 0.731 nan 8.290 nan 0.000 0.529 99 D N -0.084 120.368 120.400 0.086 0.000 2.375 99 D HA 0.620 5.260 4.640 0.001 0.000 0.247 99 D C 1.187 177.543 176.300 0.094 0.000 1.061 99 D CA -0.559 53.517 54.000 0.126 0.000 0.834 99 D CB 1.264 42.151 40.800 0.145 0.000 1.247 99 D HN 0.102 nan 8.370 nan 0.000 0.489 100 L N 2.722 123.973 121.223 0.046 0.000 2.766 100 L HA 0.195 4.536 4.340 0.001 0.000 0.242 100 L C 0.047 176.858 176.870 -0.100 0.000 1.136 100 L CA -0.312 54.498 54.840 -0.050 0.000 0.933 100 L CB 0.061 42.055 42.059 -0.109 0.000 1.241 100 L HN 0.272 nan 8.230 nan 0.000 0.522 101 H N 0.872 119.952 119.070 0.017 0.000 2.767 101 H HA 0.139 4.696 4.556 0.002 0.000 0.316 101 H C 0.176 175.515 175.328 0.018 0.000 1.059 101 H CA 0.085 56.142 56.048 0.014 0.000 1.461 101 H CB 0.763 30.532 29.762 0.012 0.000 1.475 101 H HN 0.131 nan 8.280 nan 0.000 0.531 102 D N 2.050 122.511 120.400 0.102 0.000 2.497 102 D HA -0.004 4.637 4.640 0.001 0.000 0.256 102 D C 1.037 177.367 176.300 0.049 0.000 1.273 102 D CA -0.140 53.900 54.000 0.067 0.000 0.812 102 D CB -0.514 40.310 40.800 0.039 0.000 1.190 102 D HN 0.475 nan 8.370 nan 0.000 0.524 103 I N 1.320 121.923 120.570 0.055 0.000 2.163 103 I HA -0.107 4.064 4.170 0.001 0.000 0.243 103 I C 2.530 178.664 176.117 0.029 0.000 1.085 103 I CA 1.943 63.265 61.300 0.037 0.000 1.347 103 I CB -0.311 37.713 38.000 0.040 0.000 1.044 103 I HN 0.238 nan 8.210 nan 0.000 0.408 104 G N 0.653 109.474 108.800 0.035 0.000 2.433 104 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 104 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 104 G C 1.673 176.581 174.900 0.014 0.000 1.186 104 G CA 0.940 46.051 45.100 0.019 0.000 0.779 104 G HN 0.323 nan 8.290 nan 0.000 0.543 105 K N 0.356 120.772 120.400 0.027 0.000 2.074 105 K HA -0.181 4.140 4.320 0.001 0.000 0.209 105 K C 2.268 178.874 176.600 0.011 0.000 1.048 105 K CA 1.640 57.941 56.287 0.024 0.000 0.926 105 K CB -0.189 32.338 32.500 0.045 0.000 0.713 105 K HN 0.172 nan 8.250 nan 0.000 0.444 106 N N 0.906 119.614 118.700 0.013 0.000 2.244 106 N HA -0.145 4.595 4.740 0.001 0.000 0.183 106 N C 1.619 177.127 175.510 -0.003 0.000 1.016 106 N CA 0.777 53.829 53.050 0.004 0.000 0.866 106 N CB -0.288 38.203 38.487 0.006 0.000 0.980 106 N HN 0.165 nan 8.380 nan 0.000 0.430 107 L N 0.740 121.962 121.223 -0.002 0.000 2.056 107 L HA -0.031 4.310 4.340 0.001 0.000 0.207 107 L C 1.937 178.799 176.870 -0.014 0.000 1.078 107 L CA 1.172 56.009 54.840 -0.006 0.000 0.749 107 L CB -0.629 41.428 42.059 -0.005 0.000 0.901 107 L HN -0.110 nan 8.230 nan 0.000 0.433 108 V N 0.228 120.130 119.914 -0.019 0.000 2.287 108 V HA -0.347 3.774 4.120 0.001 0.000 0.248 108 V C 2.820 178.892 176.094 -0.036 0.000 1.053 108 V CA 1.778 64.059 62.300 -0.033 0.000 1.027 108 V CB -1.507 30.293 31.823 -0.039 0.000 0.646 108 V HN 0.615 nan 8.190 nan 0.000 0.447 109 A N -0.590 122.213 122.820 -0.029 0.000 1.865 109 A HA -0.308 4.013 4.320 0.001 0.000 0.217 109 A C 2.314 179.884 177.584 -0.024 0.000 1.191 109 A CA 2.536 54.552 52.037 -0.034 0.000 0.623 109 A CB -0.589 18.393 19.000 -0.029 0.000 0.826 109 A HN 0.511 nan 8.150 nan 0.000 0.444 110 M N -1.330 118.260 119.600 -0.016 0.000 2.080 110 M HA -0.198 4.283 4.480 0.001 0.000 0.260 110 M C 1.979 178.279 176.300 -0.000 0.000 1.068 110 M CA 1.960 57.254 55.300 -0.010 0.000 1.109 110 M CB -0.243 32.352 32.600 -0.008 0.000 1.342 110 M HN 0.345 nan 8.290 nan 0.000 0.405 111 M N 0.041 119.640 119.600 -0.001 0.000 2.175 111 M HA -0.109 4.372 4.480 0.001 0.000 0.264 111 M C 2.120 178.442 176.300 0.037 0.000 1.063 111 M CA 1.434 56.740 55.300 0.010 0.000 1.119 111 M CB -1.343 31.256 32.600 -0.001 0.000 1.377 111 M HN 0.361 nan 8.290 nan 0.000 0.415 112 L N -0.180 121.059 121.223 0.027 0.000 2.046 112 L HA -0.217 4.123 4.340 0.001 0.000 0.208 112 L C 2.364 179.341 176.870 0.178 0.000 1.077 112 L CA 1.292 56.185 54.840 0.089 0.000 0.747 112 L CB -0.575 41.449 42.059 -0.060 0.000 0.896 112 L HN 0.365 nan 8.230 nan 0.000 0.432 113 E N -0.301 119.944 120.200 0.076 0.000 2.153 113 E HA -0.210 4.141 4.350 0.001 0.000 0.194 113 E C 2.284 178.907 176.600 0.038 0.000 0.988 113 E CA 1.457 57.887 56.400 0.050 0.000 0.811 113 E CB -0.081 29.619 29.700 -0.001 0.000 0.746 113 E HN 0.535 nan 8.360 nan 0.000 0.466 114 S N -0.011 115.710 115.700 0.036 0.000 2.419 114 S HA -0.083 4.388 4.470 0.001 0.000 0.233 114 S C 1.927 176.539 174.600 0.019 0.000 1.016 114 S CA 1.064 59.276 58.200 0.020 0.000 0.974 114 S CB -0.125 63.085 63.200 0.016 0.000 0.786 114 S HN 0.260 nan 8.310 nan 0.000 0.492 115 G N -0.509 108.322 108.800 0.052 0.000 3.042 115 G HA2 0.471 4.432 3.960 0.001 0.000 0.212 115 G HA3 0.471 4.432 3.960 0.001 0.000 0.212 115 G C 0.942 175.783 174.900 -0.098 0.000 1.166 115 G CA -0.007 45.103 45.100 0.017 0.000 0.767 115 G HN 1.372 nan 8.290 nan 0.000 0.546 116 G N -0.896 107.855 108.800 -0.081 0.000 2.184 116 G HA2 -0.228 3.733 3.960 0.001 0.000 0.206 116 G HA3 -0.228 3.733 3.960 0.001 0.000 0.206 116 G C 0.161 174.943 174.900 -0.197 0.000 0.995 116 G CA -0.459 44.545 45.100 -0.161 0.000 0.651 116 G HN 0.216 nan 8.290 nan 0.000 0.511 117 F N 2.235 122.155 119.950 -0.051 0.000 2.471 117 F HA 0.490 5.018 4.527 0.001 0.000 0.353 117 F C 1.299 177.032 175.800 -0.112 0.000 1.113 117 F CA 0.559 58.520 58.000 -0.066 0.000 1.262 117 F CB 1.038 40.003 39.000 -0.058 0.000 1.146 117 F HN -0.079 nan 8.300 nan 0.000 0.578 118 T N 3.568 118.160 114.554 0.064 0.000 2.749 118 T HA 0.459 4.810 4.350 0.001 0.000 0.295 118 T C -0.404 174.116 174.700 -0.301 0.000 0.936 118 T CA -0.478 61.522 62.100 -0.166 0.000 1.060 118 T CB 0.550 69.295 68.868 -0.204 0.000 0.904 118 T HN 0.243 nan 8.240 nan 0.000 0.500 119 V N 4.753 124.427 119.914 -0.400 0.000 2.409 119 V HA 0.354 4.475 4.120 0.001 0.000 0.291 119 V C -1.106 174.665 176.094 -0.538 0.000 1.020 119 V CA -1.020 61.068 62.300 -0.353 0.000 0.848 119 V CB 0.965 32.693 31.823 -0.158 0.000 0.990 119 V HN 0.792 nan 8.190 nan 0.000 0.430 120 Y N 3.173 123.363 120.300 -0.183 0.000 2.504 120 Y HA 0.392 4.943 4.550 0.001 0.000 0.339 120 Y C 0.657 176.463 175.900 -0.157 0.000 0.974 120 Y CA -0.792 57.130 58.100 -0.297 0.000 1.232 120 Y CB 0.602 38.640 38.460 -0.702 0.000 1.108 120 Y HN 0.568 nan 8.280 nan 0.000 0.509 121 N N 4.231 122.927 118.700 -0.006 0.000 2.415 121 N HA 0.145 4.886 4.740 0.001 0.000 0.246 121 N C 0.490 176.005 175.510 0.009 0.000 1.078 121 N CA 0.132 53.184 53.050 0.004 0.000 0.942 121 N CB 0.673 39.153 38.487 -0.011 0.000 1.140 121 N HN 0.773 nan 8.380 nan 0.000 0.501 122 L N 2.259 123.481 121.223 -0.003 0.000 2.291 122 L HA 0.161 4.502 4.340 0.001 0.000 0.214 122 L C 1.512 178.353 176.870 -0.050 0.000 1.120 122 L CA 0.583 55.397 54.840 -0.044 0.000 0.799 122 L CB -0.780 41.180 42.059 -0.164 0.000 0.925 122 L HN 0.748 nan 8.230 nan 0.000 0.446 123 G N -0.070 108.714 108.800 -0.028 0.000 2.416 123 G HA2 -0.145 3.816 3.960 0.001 0.000 0.203 123 G HA3 -0.145 3.816 3.960 0.001 0.000 0.203 123 G C -0.579 174.315 174.900 -0.010 0.000 1.227 123 G CA -0.367 44.723 45.100 -0.017 0.000 1.041 123 G HN 0.187 nan 8.290 nan 0.000 0.546 124 V N -2.939 116.972 119.914 -0.005 0.000 3.103 124 V HA 0.838 4.959 4.120 0.001 0.000 0.318 124 V C 0.859 176.959 176.094 0.011 0.000 1.114 124 V CA 0.926 63.236 62.300 0.018 0.000 1.020 124 V CB 1.521 33.356 31.823 0.019 0.000 1.085 124 V HN 2.425 nan 8.190 nan 0.000 0.446 125 D N 0.173 120.598 120.400 0.041 0.000 2.723 125 D HA -0.166 4.475 4.640 0.001 0.000 0.236 125 D C -0.282 176.034 176.300 0.028 0.000 1.138 125 D CA 0.658 54.683 54.000 0.042 0.000 0.676 125 D CB -0.891 39.922 40.800 0.022 0.000 1.069 125 D HN 0.574 nan 8.370 nan 0.000 0.430 126 I N 1.403 121.990 120.570 0.028 0.000 2.379 126 I HA 0.106 4.277 4.170 0.001 0.000 0.290 126 I C 1.205 177.369 176.117 0.078 0.000 1.063 126 I CA -0.204 61.052 61.300 -0.074 0.000 1.351 126 I CB 0.513 38.264 38.000 -0.415 0.000 1.410 126 I HN 0.094 nan 8.210 nan 0.000 0.505 127 E N 8.398 128.625 120.200 0.044 0.000 2.398 127 E HA 0.054 4.405 4.350 0.001 0.000 0.263 127 E C -1.452 175.277 176.600 0.215 0.000 1.046 127 E CA -1.438 55.027 56.400 0.109 0.000 0.908 127 E CB 0.450 30.183 29.700 0.055 0.000 0.963 127 E HN 0.320 nan 8.360 nan 0.000 0.431 128 P HA -0.185 nan 4.420 nan 0.000 0.216 128 P C 1.272 178.698 177.300 0.209 0.000 1.157 128 P CA 1.856 65.103 63.100 0.244 0.000 0.880 128 P CB 0.115 31.890 31.700 0.124 0.000 0.791 129 G N -0.471 108.401 108.800 0.120 0.000 2.443 129 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 129 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 129 G C 1.535 176.471 174.900 0.060 0.000 1.131 129 G CA 0.572 45.718 45.100 0.077 0.000 0.775 129 G HN 0.209 nan 8.290 nan 0.000 0.547 130 K N -0.015 120.408 120.400 0.040 0.000 2.167 130 K HA 0.100 4.421 4.320 0.001 0.000 0.203 130 K C 2.044 178.611 176.600 -0.055 0.000 1.052 130 K CA 0.264 56.527 56.287 -0.040 0.000 0.956 130 K CB -0.436 32.000 32.500 -0.108 0.000 0.735 130 K HN 0.374 nan 8.250 nan 0.000 0.451 131 F N 1.118 121.089 119.950 0.035 0.000 2.134 131 F HA -0.199 4.329 4.527 0.002 0.000 0.299 131 F C 2.429 178.249 175.800 0.033 0.000 1.097 131 F CA 0.884 58.910 58.000 0.044 0.000 1.264 131 F CB -0.799 38.227 39.000 0.042 0.000 1.001 131 F HN -0.272 nan 8.300 nan 0.000 0.479 132 V N -0.054 119.982 119.914 0.204 0.000 2.295 132 V HA -0.296 3.824 4.120 0.001 0.000 0.246 132 V C 2.183 178.307 176.094 0.050 0.000 1.049 132 V CA 2.093 64.458 62.300 0.108 0.000 1.024 132 V CB -0.639 31.229 31.823 0.076 0.000 0.648 132 V HN 0.324 nan 8.190 nan 0.000 0.447 133 E N 0.207 120.419 120.200 0.020 0.000 2.058 133 E HA -0.254 4.097 4.350 0.001 0.000 0.194 133 E C 2.319 178.871 176.600 -0.080 0.000 0.997 133 E CA 1.443 57.821 56.400 -0.038 0.000 0.801 133 E CB -0.365 29.305 29.700 -0.050 0.000 0.746 133 E HN 0.611 nan 8.360 nan 0.000 0.450 134 A N 0.865 123.668 122.820 -0.029 0.000 1.902 134 A HA -0.145 4.176 4.320 0.001 0.000 0.217 134 A C 2.497 180.106 177.584 0.040 0.000 1.181 134 A CA 1.183 53.224 52.037 0.005 0.000 0.623 134 A CB -0.597 18.501 19.000 0.163 0.000 0.818 134 A HN 0.122 nan 8.150 nan 0.000 0.443 135 V N -0.048 119.915 119.914 0.082 0.000 2.343 135 V HA -0.268 3.852 4.120 0.001 0.000 0.247 135 V C 2.450 178.550 176.094 0.010 0.000 1.051 135 V CA 2.399 64.749 62.300 0.083 0.000 1.036 135 V CB -0.645 31.235 31.823 0.095 0.000 0.654 135 V HN 0.553 nan 8.190 nan 0.000 0.451 136 K N -0.006 120.375 120.400 -0.032 0.000 2.057 136 K HA -0.202 4.119 4.320 0.001 0.000 0.207 136 K C 2.269 178.787 176.600 -0.137 0.000 1.049 136 K CA 1.553 57.801 56.287 -0.064 0.000 0.931 136 K CB -0.179 32.285 32.500 -0.060 0.000 0.714 136 K HN 0.359 nan 8.250 nan 0.000 0.440 137 K N -0.146 120.094 120.400 -0.266 0.000 2.031 137 K HA -0.118 4.203 4.320 0.001 0.000 0.205 137 K C 1.394 177.700 176.600 -0.490 0.000 1.049 137 K CA 1.374 57.375 56.287 -0.477 0.000 0.939 137 K CB 0.074 32.079 32.500 -0.825 0.000 0.717 137 K HN 0.101 nan 8.250 nan 0.000 0.438 138 Y N 0.836 121.019 120.300 -0.195 0.000 2.478 138 Y HA 0.195 4.746 4.550 0.001 0.000 0.261 138 Y C 0.042 175.887 175.900 -0.093 0.000 1.127 138 Y CA -0.046 57.878 58.100 -0.293 0.000 1.288 138 Y CB 0.214 38.299 38.460 -0.626 0.000 1.084 138 Y HN 0.104 nan 8.280 nan 0.000 0.530 139 Q N 0.706 120.551 119.800 0.075 0.000 2.443 139 Q HA -0.181 4.160 4.340 0.001 0.000 0.337 139 Q C -2.464 173.618 176.000 0.138 0.000 1.401 139 Q CA -0.038 55.816 55.803 0.085 0.000 0.943 139 Q CB -1.430 27.343 28.738 0.060 0.000 1.177 139 Q HN 0.316 nan 8.270 nan 0.000 0.394 140 P HA 0.050 nan 4.420 nan 0.000 0.276 140 P C 0.129 177.510 177.300 0.136 0.000 1.244 140 P CA -0.206 63.009 63.100 0.191 0.000 0.801 140 P CB 0.743 32.572 31.700 0.216 0.000 1.006 141 D N 0.312 120.793 120.400 0.135 0.000 2.213 141 D HA 0.092 4.733 4.640 0.001 0.000 0.205 141 D C 0.745 177.091 176.300 0.077 0.000 0.961 141 D CA 1.295 55.358 54.000 0.106 0.000 0.853 141 D CB 0.376 41.254 40.800 0.131 0.000 0.967 141 D HN 0.359 nan 8.370 nan 0.000 0.496 142 I N 0.635 121.247 120.570 0.070 0.000 2.647 142 I HA 0.197 4.368 4.170 0.001 0.000 0.295 142 I C -0.827 175.322 176.117 0.054 0.000 1.078 142 I CA -0.868 60.450 61.300 0.030 0.000 1.048 142 I CB 3.274 41.251 38.000 -0.038 0.000 1.239 142 I HN -0.400 nan 8.210 nan 0.000 0.421 143 V N 3.833 123.773 119.914 0.042 0.000 2.384 143 V HA 0.683 4.804 4.120 0.001 0.000 0.287 143 V C 0.340 176.442 176.094 0.014 0.000 1.020 143 V CA -0.421 61.918 62.300 0.065 0.000 0.850 143 V CB 1.530 33.384 31.823 0.053 0.000 0.987 143 V HN 0.901 nan 8.190 nan 0.000 0.436 144 G N 4.732 113.561 108.800 0.048 0.000 2.461 144 G HA2 0.747 4.708 3.960 0.001 0.000 0.323 144 G HA3 0.747 4.708 3.960 0.001 0.000 0.323 144 G C -0.916 174.018 174.900 0.056 0.000 1.229 144 G CA -0.669 44.443 45.100 0.020 0.000 0.941 144 G HN 0.537 nan 8.290 nan 0.000 0.477 145 M N 1.402 121.004 119.600 0.003 0.000 2.395 145 M HA 0.428 4.909 4.480 0.001 0.000 0.307 145 M C -0.325 176.010 176.300 0.058 0.000 1.091 145 M CA -0.709 54.602 55.300 0.019 0.000 0.919 145 M CB 2.571 35.094 32.600 -0.128 0.000 1.662 145 M HN 0.500 nan 8.290 nan 0.000 0.440 146 S N 1.805 117.563 115.700 0.095 0.000 2.503 146 S HA 0.916 5.387 4.470 0.001 0.000 0.301 146 S C -1.281 173.363 174.600 0.074 0.000 1.087 146 S CA -0.482 57.762 58.200 0.074 0.000 1.042 146 S CB 1.346 64.590 63.200 0.073 0.000 1.043 146 S HN 0.779 nan 8.310 nan 0.000 0.489 147 A N 4.347 127.189 122.820 0.037 0.000 2.427 147 A HA 0.656 4.976 4.320 0.001 0.000 0.298 147 A C -0.177 177.372 177.584 -0.057 0.000 1.036 147 A CA -0.565 51.476 52.037 0.008 0.000 0.701 147 A CB 0.966 19.962 19.000 -0.007 0.000 1.250 147 A HN 0.833 nan 8.150 nan 0.000 0.412 148 L N 1.547 122.698 121.223 -0.121 0.000 2.609 148 L HA 0.270 4.610 4.340 0.001 0.000 0.230 148 L C -0.297 176.411 176.870 -0.271 0.000 1.087 148 L CA 0.475 55.149 54.840 -0.278 0.000 0.874 148 L CB 0.122 41.815 42.059 -0.611 0.000 1.114 148 L HN 0.591 nan 8.230 nan 0.000 0.488 149 L N 0.182 121.308 121.223 -0.162 0.000 2.276 149 L HA 0.156 4.497 4.340 0.001 0.000 0.286 149 L C 1.750 178.562 176.870 -0.098 0.000 1.061 149 L CA -0.272 54.512 54.840 -0.094 0.000 0.807 149 L CB 1.639 43.695 42.059 -0.006 0.000 1.177 149 L HN 0.135 nan 8.230 nan 0.000 0.429 150 T N -2.593 111.897 114.554 -0.106 0.000 2.721 150 T HA -0.229 4.122 4.350 0.001 0.000 0.268 150 T C 1.542 176.186 174.700 -0.094 0.000 1.038 150 T CA 1.922 63.946 62.100 -0.126 0.000 1.145 150 T CB -0.597 68.209 68.868 -0.103 0.000 0.858 150 T HN 0.772 nan 8.240 nan 0.000 0.459 151 T N -0.160 114.365 114.554 -0.048 0.000 3.118 151 T HA 0.049 4.400 4.350 0.001 0.000 0.260 151 T C 1.818 176.517 174.700 -0.002 0.000 1.139 151 T CA 1.007 63.096 62.100 -0.018 0.000 1.085 151 T CB -0.635 68.233 68.868 -0.002 0.000 0.934 151 T HN 0.692 nan 8.240 nan 0.000 0.518 152 T N -1.627 112.922 114.554 -0.009 0.000 3.023 152 T HA 0.364 4.715 4.350 0.001 0.000 0.253 152 T C 1.806 176.515 174.700 0.015 0.000 1.038 152 T CA -0.358 61.754 62.100 0.019 0.000 0.962 152 T CB -0.387 68.505 68.868 0.039 0.000 1.018 152 T HN 0.219 nan 8.240 nan 0.000 0.521 153 M N 0.732 120.304 119.600 -0.046 0.000 2.149 153 M HA 0.048 4.529 4.480 0.001 0.000 0.261 153 M C 2.006 178.403 176.300 0.162 0.000 1.064 153 M CA 1.417 56.673 55.300 -0.074 0.000 1.102 153 M CB -0.455 31.865 32.600 -0.466 0.000 1.369 153 M HN 0.181 nan 8.290 nan 0.000 0.408 154 M N -0.036 119.659 119.600 0.160 0.000 2.476 154 M HA -0.084 4.396 4.480 0.001 0.000 0.262 154 M C 1.229 177.601 176.300 0.120 0.000 1.079 154 M CA 1.068 56.489 55.300 0.202 0.000 1.104 154 M CB -1.295 31.389 32.600 0.139 0.000 1.409 154 M HN 0.247 nan 8.290 nan 0.000 0.467 155 N N 0.234 118.989 118.700 0.093 0.000 2.453 155 N HA -0.040 4.701 4.740 0.001 0.000 0.183 155 N C 1.566 177.106 175.510 0.050 0.000 1.041 155 N CA 0.880 53.973 53.050 0.072 0.000 0.900 155 N CB -0.228 38.307 38.487 0.080 0.000 0.961 155 N HN 0.451 nan 8.380 nan 0.000 0.443 156 M N 0.534 120.176 119.600 0.071 0.000 2.132 156 M HA -0.109 4.371 4.480 0.001 0.000 0.263 156 M C 2.181 178.472 176.300 -0.014 0.000 1.065 156 M CA 1.339 56.651 55.300 0.021 0.000 1.122 156 M CB -0.136 32.533 32.600 0.116 0.000 1.365 156 M HN -0.004 nan 8.290 nan 0.000 0.411 157 K N 0.140 120.549 120.400 0.016 0.000 2.057 157 K HA -0.121 4.200 4.320 0.001 0.000 0.207 157 K C 1.973 178.560 176.600 -0.022 0.000 1.049 157 K CA 1.658 57.925 56.287 -0.034 0.000 0.931 157 K CB 0.031 32.506 32.500 -0.042 0.000 0.714 157 K HN 0.184 nan 8.250 nan 0.000 0.440 158 S N 0.228 115.930 115.700 0.004 0.000 2.370 158 S HA -0.134 4.337 4.470 0.001 0.000 0.226 158 S C 1.855 176.457 174.600 0.003 0.000 1.033 158 S CA 1.903 60.110 58.200 0.012 0.000 1.011 158 S CB -0.393 62.827 63.200 0.034 0.000 0.852 158 S HN 0.450 nan 8.310 nan 0.000 0.457 159 T N 2.415 116.955 114.554 -0.023 0.000 2.777 159 T HA 0.076 4.426 4.350 0.001 0.000 0.266 159 T C 1.758 176.418 174.700 -0.067 0.000 1.040 159 T CA 0.950 63.014 62.100 -0.059 0.000 1.141 159 T CB -0.371 68.356 68.868 -0.235 0.000 0.868 159 T HN 0.299 nan 8.240 nan 0.000 0.444 160 I N 1.427 121.950 120.570 -0.079 0.000 2.208 160 I HA -0.199 3.972 4.170 0.001 0.000 0.245 160 I C 2.300 178.396 176.117 -0.035 0.000 1.097 160 I CA 1.238 62.500 61.300 -0.063 0.000 1.363 160 I CB -0.362 37.595 38.000 -0.071 0.000 1.051 160 I HN 0.143 nan 8.210 nan 0.000 0.413 161 D N 0.996 121.379 120.400 -0.027 0.000 2.149 161 D HA -0.161 4.480 4.640 0.001 0.000 0.198 161 D C 2.233 178.531 176.300 -0.002 0.000 0.990 161 D CA 1.570 55.562 54.000 -0.014 0.000 0.839 161 D CB -0.170 40.624 40.800 -0.010 0.000 0.948 161 D HN 0.377 nan 8.370 nan 0.000 0.460 162 A N 0.554 123.378 122.820 0.007 0.000 1.930 162 A HA -0.089 4.232 4.320 0.001 0.000 0.217 162 A C 2.394 179.990 177.584 0.021 0.000 1.175 162 A CA 0.740 52.790 52.037 0.022 0.000 0.627 162 A CB -0.696 18.331 19.000 0.045 0.000 0.815 162 A HN 0.191 nan 8.150 nan 0.000 0.443 163 L N -0.592 120.639 121.223 0.014 0.000 2.046 163 L HA -0.185 4.156 4.340 0.001 0.000 0.208 163 L C 2.473 179.347 176.870 0.007 0.000 1.077 163 L CA 1.227 56.075 54.840 0.014 0.000 0.747 163 L CB -0.502 41.558 42.059 0.003 0.000 0.896 163 L HN 0.383 nan 8.230 nan 0.000 0.432 164 I N -0.152 120.417 120.570 -0.001 0.000 2.142 164 I HA -0.307 3.864 4.170 0.001 0.000 0.240 164 I C 2.797 178.915 176.117 0.001 0.000 1.078 164 I CA 1.311 62.609 61.300 -0.003 0.000 1.343 164 I CB -0.477 37.517 38.000 -0.009 0.000 1.046 164 I HN 0.201 nan 8.210 nan 0.000 0.405 165 A N 0.587 123.409 122.820 0.003 0.000 1.940 165 A HA -0.149 4.172 4.320 0.001 0.000 0.219 165 A C 2.400 179.988 177.584 0.007 0.000 1.176 165 A CA 1.850 53.890 52.037 0.005 0.000 0.631 165 A CB -0.756 18.248 19.000 0.007 0.000 0.814 165 A HN 0.461 nan 8.150 nan 0.000 0.446 166 A N -1.938 120.889 122.820 0.010 0.000 2.206 166 A HA 0.387 4.708 4.320 0.001 0.000 0.211 166 A C 1.861 179.450 177.584 0.008 0.000 1.158 166 A CA 1.280 53.323 52.037 0.011 0.000 0.761 166 A CB -0.914 18.097 19.000 0.017 0.000 0.801 166 A HN 1.925 nan 8.150 nan 0.000 0.473 167 G N -1.412 107.392 108.800 0.007 0.000 2.136 167 G HA2 -0.235 3.726 3.960 0.001 0.000 0.242 167 G HA3 -0.235 3.726 3.960 0.001 0.000 0.242 167 G C 0.569 175.474 174.900 0.009 0.000 0.989 167 G CA 0.491 45.595 45.100 0.006 0.000 0.682 167 G HN 0.515 nan 8.290 nan 0.000 0.522 168 L N -1.086 120.145 121.223 0.012 0.000 2.616 168 L HA 0.284 4.625 4.340 0.001 0.000 0.229 168 L C 2.551 179.430 176.870 0.016 0.000 1.110 168 L CA 0.375 55.225 54.840 0.017 0.000 0.884 168 L CB -0.019 42.055 42.059 0.025 0.000 1.115 168 L HN 0.171 nan 8.230 nan 0.000 0.481 169 R N 1.150 121.656 120.500 0.009 0.000 2.096 169 R HA -0.149 4.192 4.340 0.001 0.000 0.235 169 R C 1.450 177.753 176.300 0.006 0.000 1.127 169 R CA 1.621 57.723 56.100 0.004 0.000 0.968 169 R CB -0.305 29.992 30.300 -0.004 0.000 0.861 169 R HN 0.229 nan 8.270 nan 0.000 0.440 170 D N -0.699 119.705 120.400 0.007 0.000 2.363 170 D HA -0.025 4.616 4.640 0.001 0.000 0.220 170 D C 1.669 177.979 176.300 0.015 0.000 0.994 170 D CA 1.106 55.111 54.000 0.009 0.000 0.890 170 D CB 0.125 40.929 40.800 0.007 0.000 0.906 170 D HN 0.392 nan 8.370 nan 0.000 0.530 171 R N 0.527 121.039 120.500 0.020 0.000 2.276 171 R HA 0.259 4.600 4.340 0.001 0.000 0.196 171 R C 1.150 177.471 176.300 0.035 0.000 0.961 171 R CA 0.648 56.764 56.100 0.028 0.000 1.024 171 R CB -0.658 29.659 30.300 0.029 0.000 0.940 171 R HN 0.200 nan 8.270 nan 0.000 0.480 172 V N -3.325 116.608 119.914 0.031 0.000 2.962 172 V HA 0.667 4.788 4.120 0.001 0.000 0.313 172 V C -1.284 174.823 176.094 0.022 0.000 1.099 172 V CA -1.945 60.376 62.300 0.035 0.000 0.971 172 V CB 2.381 34.230 31.823 0.043 0.000 1.028 172 V HN 0.026 nan 8.190 nan 0.000 0.430 173 K N 1.952 122.365 120.400 0.022 0.000 2.156 173 K HA 0.689 5.010 4.320 0.001 0.000 0.271 173 K C -0.909 175.690 176.600 -0.001 0.000 0.995 173 K CA -0.524 55.768 56.287 0.009 0.000 0.890 173 K CB 2.081 34.588 32.500 0.011 0.000 1.073 173 K HN 0.653 nan 8.250 nan 0.000 0.454 174 V N 4.779 124.686 119.914 -0.012 0.000 2.370 174 V HA 0.441 4.562 4.120 0.001 0.000 0.283 174 V C 0.186 176.268 176.094 -0.019 0.000 1.023 174 V CA -0.895 61.389 62.300 -0.027 0.000 0.857 174 V CB 1.462 33.258 31.823 -0.045 0.000 0.985 174 V HN 0.688 nan 8.190 nan 0.000 0.443 175 I N 6.351 126.908 120.570 -0.022 0.000 2.603 175 I HA 0.827 4.998 4.170 0.001 0.000 0.300 175 I C -0.764 175.359 176.117 0.010 0.000 1.017 175 I CA -0.721 60.575 61.300 -0.006 0.000 1.098 175 I CB 2.091 40.071 38.000 -0.034 0.000 1.279 175 I HN 0.538 nan 8.210 nan 0.000 0.437 176 V N 3.556 123.509 119.914 0.065 0.000 2.823 176 V HA 1.072 5.192 4.120 0.001 0.000 0.312 176 V C -0.335 175.852 176.094 0.154 0.000 1.072 176 V CA -0.032 62.332 62.300 0.107 0.000 0.937 176 V CB 1.068 32.984 31.823 0.156 0.000 1.013 176 V HN 0.990 nan 8.190 nan 0.000 0.430 177 G N 0.243 109.116 108.800 0.121 0.000 2.645 177 G HA2 0.967 4.928 3.960 0.001 0.000 0.292 177 G HA3 0.967 4.928 3.960 0.001 0.000 0.292 177 G C -0.285 174.670 174.900 0.091 0.000 1.415 177 G CA -0.148 45.022 45.100 0.117 0.000 0.785 177 G HN 2.297 nan 8.290 nan 0.000 0.483 178 G N -2.244 106.601 108.800 0.076 0.000 2.348 178 G HA2 0.489 4.450 3.960 0.001 0.000 0.606 178 G HA3 0.489 4.450 3.960 0.001 0.000 0.606 178 G C 0.795 175.717 174.900 0.037 0.000 1.466 178 G CA 0.676 45.794 45.100 0.030 0.000 0.950 178 G HN 1.969 nan 8.290 nan 0.000 0.657 179 A N 1.081 123.896 122.820 -0.009 0.000 1.903 179 A HA -0.001 4.320 4.320 0.001 0.000 0.219 179 A C 0.975 178.543 177.584 -0.025 0.000 1.191 179 A CA 2.981 55.011 52.037 -0.013 0.000 0.638 179 A CB -1.183 17.790 19.000 -0.044 0.000 0.823 179 A HN 0.818 nan 8.150 nan 0.000 0.451 180 P HA 0.148 nan 4.420 nan 0.000 0.245 180 P C 0.284 177.491 177.300 -0.155 0.000 1.206 180 P CA 0.145 63.174 63.100 -0.119 0.000 0.781 180 P CB -0.027 31.575 31.700 -0.164 0.000 0.994 181 L N 0.744 121.916 121.223 -0.085 0.000 2.464 181 L HA 0.245 4.586 4.340 0.001 0.000 0.264 181 L C 1.062 177.766 176.870 -0.276 0.000 1.199 181 L CA 0.751 55.535 54.840 -0.093 0.000 0.818 181 L CB 0.510 42.655 42.059 0.143 0.000 1.102 181 L HN 0.160 nan 8.230 nan 0.000 0.473 182 S N 0.523 115.881 115.700 -0.570 0.000 2.588 182 S HA 0.229 4.700 4.470 0.001 0.000 0.269 182 S C 0.124 174.181 174.600 -0.905 0.000 1.157 182 S CA -0.659 56.974 58.200 -0.945 0.000 0.824 182 S CB 1.819 64.804 63.200 -0.359 0.000 1.126 182 S HN 0.439 nan 8.310 nan 0.000 0.464 183 Q N 0.786 120.142 119.800 -0.739 0.000 2.124 183 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 183 Q C 1.067 176.998 176.000 -0.115 0.000 0.977 183 Q CA 2.525 58.193 55.803 -0.225 0.000 0.850 183 Q CB -0.609 28.114 28.738 -0.026 0.000 0.901 183 Q HN 0.778 nan 8.270 nan 0.000 0.429 184 D N -0.746 119.590 120.400 -0.107 0.000 2.123 184 D HA -0.158 4.483 4.640 0.001 0.000 0.196 184 D C 1.401 177.688 176.300 -0.022 0.000 0.992 184 D CA 1.022 54.993 54.000 -0.048 0.000 0.833 184 D CB -0.352 40.430 40.800 -0.030 0.000 0.954 184 D HN 0.306 nan 8.370 nan 0.000 0.455 185 F N 1.252 121.116 119.950 -0.143 0.000 2.146 185 F HA -0.076 4.452 4.527 0.001 0.000 0.298 185 F C 2.201 177.952 175.800 -0.081 0.000 1.096 185 F CA 1.312 59.247 58.000 -0.107 0.000 1.275 185 F CB -0.327 38.603 39.000 -0.117 0.000 1.008 185 F HN -0.062 nan 8.300 nan 0.000 0.480 186 A N 0.113 122.928 122.820 -0.008 0.000 1.908 186 A HA -0.238 4.083 4.320 0.001 0.000 0.218 186 A C 1.978 179.490 177.584 -0.121 0.000 1.181 186 A CA 2.185 54.201 52.037 -0.035 0.000 0.627 186 A CB -1.066 17.976 19.000 0.071 0.000 0.818 186 A HN 0.432 nan 8.150 nan 0.000 0.445 187 D N -0.762 119.577 120.400 -0.101 0.000 2.117 187 D HA -0.153 4.487 4.640 0.001 0.000 0.197 187 D C 1.886 178.093 176.300 -0.155 0.000 0.987 187 D CA 1.438 55.379 54.000 -0.099 0.000 0.829 187 D CB -0.434 40.327 40.800 -0.065 0.000 0.961 187 D HN 0.732 nan 8.370 nan 0.000 0.460 188 E N 0.432 120.496 120.200 -0.227 0.000 2.085 188 E HA -0.163 4.188 4.350 0.001 0.000 0.194 188 E C 2.121 178.536 176.600 -0.309 0.000 0.994 188 E CA 0.972 57.213 56.400 -0.266 0.000 0.801 188 E CB -0.071 29.431 29.700 -0.330 0.000 0.743 188 E HN 0.465 nan 8.360 nan 0.000 0.453 189 I N -3.976 116.334 120.570 -0.433 0.000 3.728 189 I HA 0.343 4.514 4.170 0.001 0.000 0.307 189 I C 1.158 177.158 176.117 -0.195 0.000 1.276 189 I CA 0.619 61.711 61.300 -0.348 0.000 1.285 189 I CB 0.436 38.160 38.000 -0.460 0.000 1.038 189 I HN 0.184 nan 8.210 nan 0.000 0.445 190 G N 1.739 110.443 108.800 -0.160 0.000 2.142 190 G HA2 -0.158 3.803 3.960 0.001 0.000 0.225 190 G HA3 -0.158 3.803 3.960 0.001 0.000 0.225 190 G C 0.302 175.157 174.900 -0.076 0.000 1.015 190 G CA 0.001 45.042 45.100 -0.098 0.000 0.716 190 G HN 0.913 nan 8.290 nan 0.000 0.508 191 A N -0.485 122.289 122.820 -0.077 0.000 2.313 191 A HA 0.626 4.947 4.320 0.001 0.000 0.261 191 A C 1.147 178.719 177.584 -0.020 0.000 1.090 191 A CA 0.486 52.498 52.037 -0.041 0.000 0.807 191 A CB 0.458 19.446 19.000 -0.019 0.000 1.055 191 A HN 0.170 nan 8.150 nan 0.000 0.492 192 D N -0.034 120.361 120.400 -0.008 0.000 2.333 192 D HA 0.237 4.878 4.640 0.001 0.000 0.208 192 D C 0.751 177.061 176.300 0.018 0.000 0.984 192 D CA 1.546 55.547 54.000 0.002 0.000 0.873 192 D CB 0.471 41.271 40.800 -0.000 0.000 0.935 192 D HN 0.722 nan 8.370 nan 0.000 0.521 193 G N -0.414 108.406 108.800 0.034 0.000 2.601 193 G HA2 0.403 4.364 3.960 0.001 0.000 0.291 193 G HA3 0.403 4.364 3.960 0.001 0.000 0.291 193 G C -2.315 172.660 174.900 0.125 0.000 1.456 193 G CA -0.764 44.373 45.100 0.062 0.000 0.804 193 G HN 0.019 nan 8.290 nan 0.000 0.499 194 Y N 0.211 120.511 120.300 0.000 0.000 2.504 194 Y HA 0.783 5.334 4.550 0.001 0.000 0.344 194 Y C -0.730 175.171 175.900 0.002 0.000 1.023 194 Y CA -0.697 57.409 58.100 0.009 0.000 1.020 194 Y CB 2.112 40.587 38.460 0.026 0.000 1.282 194 Y HN 1.166 nan 8.280 nan 0.000 0.454 195 A N 6.665 128.921 122.820 -0.941 0.000 2.422 195 A HA 0.622 4.943 4.320 0.001 0.000 0.302 195 A C -2.610 174.342 177.584 -1.054 0.000 1.041 195 A CA -1.735 49.804 52.037 -0.830 0.000 0.708 195 A CB 1.559 20.342 19.000 -0.361 0.000 1.257 195 A HN 0.587 nan 8.150 nan 0.000 0.414 196 P HA 0.041 nan 4.420 nan 0.000 0.229 196 P C -0.307 176.905 177.300 -0.147 0.000 1.160 196 P CA 1.326 64.254 63.100 -0.286 0.000 0.777 196 P CB 0.017 31.682 31.700 -0.058 0.000 0.814 197 D N -3.021 117.285 120.400 -0.158 0.000 2.692 197 D HA 0.409 5.050 4.640 0.001 0.000 0.303 197 D C 0.785 177.031 176.300 -0.089 0.000 1.278 197 D CA -0.651 53.295 54.000 -0.089 0.000 0.852 197 D CB 0.016 40.785 40.800 -0.052 0.000 1.375 197 D HN -0.161 nan 8.370 nan 0.000 0.453 198 A N 0.149 122.934 122.820 -0.058 0.000 1.877 198 A HA 0.172 4.493 4.320 0.001 0.000 0.216 198 A C 2.155 179.710 177.584 -0.048 0.000 1.186 198 A CA 2.707 54.714 52.037 -0.051 0.000 0.620 198 A CB -1.400 17.581 19.000 -0.032 0.000 0.822 198 A HN 0.777 nan 8.150 nan 0.000 0.443 199 A N 0.420 123.218 122.820 -0.037 0.000 1.883 199 A HA -0.140 4.181 4.320 0.001 0.000 0.217 199 A C 2.544 180.107 177.584 -0.035 0.000 1.186 199 A CA 2.641 54.662 52.037 -0.026 0.000 0.624 199 A CB -1.093 17.895 19.000 -0.019 0.000 0.822 199 A HN 1.042 nan 8.150 nan 0.000 0.444 200 S N 0.039 115.706 115.700 -0.056 0.000 2.402 200 S HA 0.096 4.567 4.470 0.001 0.000 0.229 200 S C 2.056 176.602 174.600 -0.090 0.000 1.021 200 S CA 1.222 59.380 58.200 -0.070 0.000 0.974 200 S CB -0.632 62.512 63.200 -0.092 0.000 0.800 200 S HN 0.910 nan 8.310 nan 0.000 0.484 201 A N 2.437 125.192 122.820 -0.108 0.000 1.933 201 A HA -0.072 4.249 4.320 0.001 0.000 0.218 201 A C 2.582 180.106 177.584 -0.100 0.000 1.175 201 A CA 2.292 54.257 52.037 -0.120 0.000 0.628 201 A CB -1.789 17.138 19.000 -0.122 0.000 0.814 201 A HN 0.802 nan 8.150 nan 0.000 0.444 202 T N -2.015 112.502 114.554 -0.063 0.000 2.746 202 T HA -0.192 4.159 4.350 0.001 0.000 0.267 202 T C 1.775 176.490 174.700 0.025 0.000 1.039 202 T CA 1.581 63.671 62.100 -0.018 0.000 1.142 202 T CB -0.415 68.476 68.868 0.038 0.000 0.866 202 T HN 0.612 nan 8.240 nan 0.000 0.444 203 E N 0.366 120.573 120.200 0.011 0.000 2.077 203 E HA -0.123 4.228 4.350 0.001 0.000 0.193 203 E C 2.161 178.768 176.600 0.012 0.000 0.989 203 E CA 1.037 57.450 56.400 0.022 0.000 0.800 203 E CB -0.233 29.470 29.700 0.006 0.000 0.746 203 E HN 0.426 nan 8.360 nan 0.000 0.452 204 L N 0.743 121.951 121.223 -0.025 0.000 2.046 204 L HA -0.179 4.162 4.340 0.001 0.000 0.208 204 L C 2.258 179.111 176.870 -0.027 0.000 1.077 204 L CA 1.692 56.513 54.840 -0.031 0.000 0.747 204 L CB -0.769 41.252 42.059 -0.064 0.000 0.896 204 L HN 0.302 nan 8.230 nan 0.000 0.432 205 C N -0.369 118.890 119.300 -0.068 0.000 2.429 205 C HA -0.105 4.356 4.460 0.001 0.000 0.277 205 C C 2.792 177.824 174.990 0.069 0.000 1.262 205 C CA 0.736 59.684 59.018 -0.117 0.000 1.733 205 C CB -0.998 26.480 27.740 -0.437 0.000 2.010 205 C HN 0.510 nan 8.230 nan 0.000 0.483 206 R N 0.377 120.977 120.500 0.167 0.000 2.081 206 R HA -0.163 4.178 4.340 0.001 0.000 0.235 206 R C 2.291 178.661 176.300 0.117 0.000 1.131 206 R CA 1.429 57.662 56.100 0.222 0.000 0.960 206 R CB -0.378 30.024 30.300 0.171 0.000 0.856 206 R HN 0.674 nan 8.270 nan 0.000 0.436 207 Q N 0.418 120.259 119.800 0.070 0.000 2.119 207 Q HA -0.084 4.257 4.340 0.001 0.000 0.201 207 Q C 2.096 178.122 176.000 0.043 0.000 0.972 207 Q CA 1.066 56.896 55.803 0.045 0.000 0.847 207 Q CB -0.014 28.741 28.738 0.028 0.000 0.903 207 Q HN 0.337 nan 8.270 nan 0.000 0.433 208 L N 0.365 121.613 121.223 0.041 0.000 2.376 208 L HA -0.021 4.320 4.340 0.001 0.000 0.219 208 L C 0.948 177.849 176.870 0.052 0.000 1.133 208 L CA 0.227 55.087 54.840 0.034 0.000 0.816 208 L CB -0.079 41.989 42.059 0.015 0.000 0.933 208 L HN 0.151 nan 8.230 nan 0.000 0.449 209 L N 0.000 121.271 121.223 0.081 0.000 2.949 209 L HA 0.000 4.341 4.340 0.001 0.000 0.249 209 L CA 0.000 54.893 54.840 0.089 0.000 0.813 209 L CB 0.000 42.145 42.059 0.143 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502