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 3izg_1_C DATA FIRST_RESID 100 DATA SEQUENCE LTADVLIYDI EDAMNHYDVR SEYTSQLGES LAMAADGAVL AEIAGLCNVE DATA SEQUENCE SKYNENIEGL GTATVIETTQ NKAALTDQVA LGKEIIAALT KARAALTKNY DATA SEQUENCE VPAADRVFYC DPDSYSAILA ALMPNAANYA ALIDPEKGSI RNVMGFEVVE DATA SEQUENCE VPHLTAGGAG TAREGTTGQK HVFPANKGEG NVKVAKDNVI GLFMHRSAVG DATA SEQUENCE TVKLRDLALE RARRANFQAD QIIAKYAMGH GGLRPEAAGA VVFKVE 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.902 176.870 0.053 0.000 1.165 100 L CA 0.000 54.877 54.840 0.061 0.000 0.813 100 L CB 0.000 42.086 42.059 0.045 0.000 0.961 101 T N 1.604 116.184 114.554 0.042 0.000 2.837 101 T HA 0.854 5.204 4.350 -0.000 0.000 0.285 101 T C -0.093 174.628 174.700 0.036 0.000 0.984 101 T CA 0.181 62.300 62.100 0.032 0.000 1.049 101 T CB 1.632 70.512 68.868 0.021 0.000 0.947 101 T HN 0.564 nan 8.240 nan 0.000 0.472 102 A N 2.588 125.428 122.820 0.033 0.000 3.423 102 A HA 0.805 5.125 4.320 -0.000 0.000 0.226 102 A C -1.269 176.330 177.584 0.025 0.000 1.055 102 A CA -0.806 51.252 52.037 0.036 0.000 0.786 102 A CB 0.547 19.577 19.000 0.050 0.000 1.400 102 A HN 0.659 nan 8.150 nan 0.000 0.673 103 D N 0.426 120.843 120.400 0.029 0.000 2.163 103 D HA 0.466 5.106 4.640 -0.000 0.000 0.248 103 D C -0.858 175.458 176.300 0.026 0.000 1.035 103 D CA -0.129 53.883 54.000 0.019 0.000 0.872 103 D CB 1.663 42.472 40.800 0.016 0.000 1.183 103 D HN 0.102 nan 8.370 nan 0.000 0.445 104 V N 3.108 123.030 119.914 0.015 0.000 2.304 104 V HA 0.192 4.312 4.120 -0.000 0.000 0.262 104 V C 0.940 177.063 176.094 0.048 0.000 1.061 104 V CA 0.057 62.374 62.300 0.028 0.000 0.872 104 V CB 0.069 31.882 31.823 -0.017 0.000 1.077 104 V HN 0.503 nan 8.190 nan 0.000 0.480 105 L N 3.344 124.611 121.223 0.073 0.000 2.885 105 L HA 0.251 4.591 4.340 -0.000 0.000 0.263 105 L C 1.697 178.623 176.870 0.094 0.000 1.033 105 L CA 0.067 54.945 54.840 0.063 0.000 1.051 105 L CB 0.240 42.317 42.059 0.029 0.000 1.860 105 L HN 0.374 nan 8.230 nan 0.000 0.544 106 I N -0.174 120.464 120.570 0.114 0.000 2.439 106 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 106 I C 2.363 178.561 176.117 0.135 0.000 1.139 106 I CA 1.685 63.058 61.300 0.122 0.000 1.438 106 I CB -0.772 37.297 38.000 0.116 0.000 1.085 106 I HN 0.281 nan 8.210 nan 0.000 0.427 107 Y N 2.338 122.665 120.300 0.045 0.000 2.224 107 Y HA -0.256 4.294 4.550 -0.000 0.000 0.289 107 Y C 2.320 178.242 175.900 0.037 0.000 1.146 107 Y CA 1.763 59.886 58.100 0.040 0.000 1.182 107 Y CB 0.053 38.530 38.460 0.028 0.000 0.983 107 Y HN 0.221 nan 8.280 nan 0.000 0.524 108 D N 0.102 120.626 120.400 0.207 0.000 2.097 108 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 108 D C 2.201 178.532 176.300 0.052 0.000 0.984 108 D CA 1.664 55.741 54.000 0.128 0.000 0.826 108 D CB -0.501 40.359 40.800 0.100 0.000 0.973 108 D HN 0.464 nan 8.370 nan 0.000 0.460 109 I N 0.937 121.539 120.570 0.054 0.000 2.493 109 I HA -0.145 4.025 4.170 -0.000 0.000 0.254 109 I C 1.050 177.199 176.117 0.054 0.000 1.160 109 I CA 0.541 61.873 61.300 0.054 0.000 1.445 109 I CB 0.280 38.332 38.000 0.087 0.000 1.086 109 I HN -0.082 nan 8.210 nan 0.000 0.433 110 E N 1.423 121.634 120.200 0.017 0.000 2.366 110 E HA -0.044 4.306 4.350 -0.000 0.000 0.266 110 E C -0.397 176.151 176.600 -0.087 0.000 1.051 110 E CA -0.608 55.776 56.400 -0.027 0.000 0.884 110 E CB 0.599 30.261 29.700 -0.064 0.000 1.006 110 E HN 0.083 nan 8.360 nan 0.000 0.417 111 D N 1.874 122.240 120.400 -0.056 0.000 2.389 111 D HA 0.281 4.921 4.640 -0.000 0.000 0.247 111 D C -1.247 174.991 176.300 -0.104 0.000 1.128 111 D CA 0.148 54.112 54.000 -0.060 0.000 0.884 111 D CB 1.147 41.932 40.800 -0.025 0.000 1.194 111 D HN 0.493 nan 8.370 nan 0.000 0.441 112 A N 3.710 126.470 122.820 -0.100 0.000 2.380 112 A HA 0.799 5.119 4.320 -0.000 0.000 0.315 112 A C -0.633 176.937 177.584 -0.025 0.000 1.101 112 A CA -0.608 51.370 52.037 -0.099 0.000 0.771 112 A CB 1.747 20.658 19.000 -0.149 0.000 1.287 112 A HN 0.558 nan 8.150 nan 0.000 0.436 113 M N 0.325 119.932 119.600 0.011 0.000 3.331 113 M HA 0.438 4.918 4.480 -0.000 0.000 0.281 113 M C -1.906 174.399 176.300 0.008 0.000 1.338 113 M CA -0.476 54.820 55.300 -0.008 0.000 0.827 113 M CB 2.170 34.752 32.600 -0.031 0.000 1.674 113 M HN 0.860 nan 8.290 nan 0.000 0.477 114 N N 0.843 119.504 118.700 -0.064 0.000 2.839 114 N HA 0.245 4.985 4.740 -0.000 0.000 0.230 114 N C -1.707 173.774 175.510 -0.048 0.000 1.388 114 N CA -0.155 52.893 53.050 -0.004 0.000 0.747 114 N CB 0.579 39.082 38.487 0.028 0.000 1.411 114 N HN 0.492 nan 8.380 nan 0.000 0.556 115 H N 1.123 120.260 119.070 0.111 0.000 2.547 115 H HA 0.218 4.774 4.556 -0.000 0.000 0.362 115 H C -1.022 174.400 175.328 0.157 0.000 1.181 115 H CA 0.198 56.316 56.048 0.117 0.000 1.376 115 H CB 1.395 31.213 29.762 0.095 0.000 1.488 115 H HN 0.430 nan 8.280 nan 0.000 0.583 116 Y N 1.359 121.748 120.300 0.149 0.000 2.346 116 Y HA 0.199 4.749 4.550 -0.000 0.000 0.332 116 Y C -0.746 175.191 175.900 0.062 0.000 0.985 116 Y CA -0.301 57.845 58.100 0.075 0.000 1.112 116 Y CB 0.998 39.485 38.460 0.045 0.000 1.170 116 Y HN 0.660 nan 8.280 nan 0.000 0.447 117 D N 2.106 122.272 120.400 -0.390 0.000 3.561 117 D HA 0.051 4.691 4.640 -0.000 0.000 0.302 117 D C 0.351 176.377 176.300 -0.457 0.000 1.417 117 D CA -0.388 53.448 54.000 -0.273 0.000 0.994 117 D CB 1.330 42.079 40.800 -0.084 0.000 1.358 117 D HN 0.403 nan 8.370 nan 0.000 0.626 118 V N 0.978 120.752 119.914 -0.233 0.000 2.548 118 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 118 V C 1.026 176.973 176.094 -0.246 0.000 1.055 118 V CA 1.450 63.627 62.300 -0.205 0.000 1.065 118 V CB -0.212 31.557 31.823 -0.090 0.000 0.681 118 V HN 0.378 nan 8.190 nan 0.000 0.462 119 R N 1.351 121.687 120.500 -0.273 0.000 2.541 119 R HA 0.384 4.724 4.340 -0.000 0.000 0.254 119 R C -0.128 175.976 176.300 -0.328 0.000 1.130 119 R CA 0.320 56.214 56.100 -0.344 0.000 1.152 119 R CB 0.334 30.274 30.300 -0.600 0.000 1.222 119 R HN 0.349 nan 8.270 nan 0.000 0.579 120 S N -0.486 115.033 115.700 -0.301 0.000 2.578 120 S HA 0.552 5.022 4.470 -0.000 0.000 0.283 120 S C -0.431 174.067 174.600 -0.170 0.000 1.195 120 S CA -0.873 57.200 58.200 -0.212 0.000 1.050 120 S CB 1.788 64.870 63.200 -0.197 0.000 1.012 120 S HN 0.589 nan 8.310 nan 0.000 0.511 121 E N 0.749 120.950 120.200 0.002 0.000 2.408 121 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 121 E C -1.604 175.281 176.600 0.475 0.000 0.935 121 E CA -0.693 55.865 56.400 0.263 0.000 0.775 121 E CB 2.598 32.464 29.700 0.277 0.000 1.277 121 E HN 0.920 nan 8.360 nan 0.000 0.455 122 Y N -2.317 118.140 120.300 0.263 0.000 2.558 122 Y HA 0.571 5.121 4.550 -0.000 0.000 0.333 122 Y C -0.827 175.183 175.900 0.183 0.000 1.125 122 Y CA -1.163 57.029 58.100 0.155 0.000 1.039 122 Y CB 1.659 40.144 38.460 0.040 0.000 1.331 122 Y HN 0.345 nan 8.280 nan 0.000 0.456 123 T N 0.232 114.856 114.554 0.117 0.000 2.840 123 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 123 T C -0.708 173.979 174.700 -0.023 0.000 0.991 123 T CA -0.444 61.668 62.100 0.020 0.000 0.964 123 T CB 1.306 70.222 68.868 0.081 0.000 0.954 123 T HN 1.044 nan 8.240 nan 0.000 0.438 124 S N 3.149 118.810 115.700 -0.065 0.000 2.537 124 S HA 0.418 4.888 4.470 -0.000 0.000 0.301 124 S C 0.140 174.720 174.600 -0.032 0.000 1.092 124 S CA -1.125 57.050 58.200 -0.041 0.000 1.048 124 S CB 1.206 64.378 63.200 -0.046 0.000 1.053 124 S HN 0.954 nan 8.310 nan 0.000 0.501 125 Q N 2.705 122.496 119.800 -0.016 0.000 2.903 125 Q HA 0.280 4.620 4.340 -0.000 0.000 0.243 125 Q C 0.355 176.349 176.000 -0.010 0.000 1.366 125 Q CA -0.178 55.620 55.803 -0.008 0.000 0.898 125 Q CB -0.360 28.379 28.738 0.003 0.000 1.718 125 Q HN 0.689 nan 8.270 nan 0.000 0.557 126 L N 0.975 122.184 121.223 -0.023 0.000 2.448 126 L HA 0.228 4.568 4.340 -0.000 0.000 0.184 126 L C 0.990 177.849 176.870 -0.017 0.000 1.310 126 L CA 0.691 55.514 54.840 -0.027 0.000 2.940 126 L CB -0.396 41.637 42.059 -0.044 0.000 2.857 126 L HN 0.744 nan 8.230 nan 0.000 1.053 127 G N -0.257 108.531 108.800 -0.021 0.000 2.507 127 G HA2 0.405 4.365 3.960 -0.000 0.000 0.271 127 G HA3 0.405 4.365 3.960 -0.000 0.000 0.271 127 G C -1.270 173.624 174.900 -0.010 0.000 1.189 127 G CA -0.227 44.864 45.100 -0.014 0.000 0.859 127 G HN 0.621 nan 8.290 nan 0.000 0.542 128 E N 0.245 120.442 120.200 -0.006 0.000 2.404 128 E HA 0.238 4.588 4.350 -0.000 0.000 0.298 128 E C 0.479 177.078 176.600 -0.002 0.000 0.908 128 E CA -0.452 55.945 56.400 -0.004 0.000 0.808 128 E CB 0.997 30.696 29.700 -0.001 0.000 1.380 128 E HN 0.423 nan 8.360 nan 0.000 0.392 129 S N 4.035 119.733 115.700 -0.003 0.000 2.348 129 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 129 S C 1.001 175.601 174.600 -0.000 0.000 1.033 129 S CA 0.839 59.037 58.200 -0.002 0.000 1.010 129 S CB -0.923 62.275 63.200 -0.004 0.000 0.891 129 S HN 0.697 nan 8.310 nan 0.000 0.442 130 L N 0.444 121.667 121.223 -0.000 0.000 3.052 130 L HA -0.116 4.224 4.340 -0.000 0.000 0.652 130 L C 0.094 176.965 176.870 0.001 0.000 1.019 130 L CA -0.085 54.755 54.840 0.001 0.000 1.317 130 L CB -2.387 39.673 42.059 0.002 0.000 1.728 130 L HN 0.499 nan 8.230 nan 0.000 0.839 131 A N 4.703 127.523 122.820 0.000 0.000 2.541 131 A HA 0.271 4.591 4.320 -0.000 0.000 0.293 131 A C 1.308 178.893 177.584 0.001 0.000 1.307 131 A CA 0.447 52.484 52.037 0.001 0.000 0.978 131 A CB 0.411 19.411 19.000 0.000 0.000 1.111 131 A HN 0.866 nan 8.150 nan 0.000 0.535 132 M N 3.364 122.965 119.600 0.002 0.000 2.435 132 M HA -0.008 4.472 4.480 -0.000 0.000 0.262 132 M C 1.491 177.792 176.300 0.002 0.000 1.065 132 M CA 1.625 56.926 55.300 0.002 0.000 1.076 132 M CB -0.719 31.883 32.600 0.003 0.000 1.403 132 M HN 1.217 nan 8.290 nan 0.000 0.454 133 A N -0.093 122.728 122.820 0.001 0.000 5.318 133 A HA -0.148 4.172 4.320 -0.000 0.000 0.329 133 A C 0.589 178.174 177.584 0.001 0.000 1.789 133 A CA 2.344 54.382 52.037 0.001 0.000 0.711 133 A CB -1.909 17.092 19.000 0.001 0.000 1.398 133 A HN 1.488 nan 8.150 nan 0.000 0.392 134 A N -2.963 119.858 122.820 0.001 0.000 4.887 134 A HA 0.622 4.942 4.320 -0.000 0.000 0.228 134 A C -0.109 177.476 177.584 0.001 0.000 0.933 134 A CA 1.213 53.250 52.037 0.001 0.000 0.598 134 A CB -0.631 18.370 19.000 0.001 0.000 1.909 134 A HN 2.196 nan 8.150 nan 0.000 0.946 135 D N -5.082 115.319 120.400 0.001 0.000 5.013 135 D HA 0.467 5.107 4.640 -0.000 0.000 0.274 135 D C 0.908 177.209 176.300 0.001 0.000 1.868 135 D CA 1.911 55.912 54.000 0.001 0.000 1.015 135 D CB -0.319 40.482 40.800 0.001 0.000 2.054 135 D HN 2.095 nan 8.370 nan 0.000 0.607 136 G N 0.158 108.959 108.800 0.001 0.000 4.794 136 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.275 136 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.275 136 G C 1.270 176.170 174.900 0.001 0.000 1.648 136 G CA 1.383 46.483 45.100 0.001 0.000 1.154 136 G HN 1.195 nan 8.290 nan 0.000 0.680 137 A N -0.989 121.831 122.820 0.001 0.000 1.850 137 A HA 0.671 4.991 4.320 -0.000 0.000 0.212 137 A C 1.561 179.146 177.584 0.001 0.000 1.208 137 A CA 2.991 55.028 52.037 0.001 0.000 0.609 137 A CB 0.034 19.034 19.000 0.001 0.000 0.860 137 A HN 2.069 nan 8.150 nan 0.000 0.448 138 V N 0.150 120.064 119.914 0.001 0.000 5.608 138 V HA 0.180 4.300 4.120 -0.000 0.000 0.408 138 V C -1.028 175.066 176.094 0.001 0.000 1.310 138 V CA -0.446 61.854 62.300 0.001 0.000 2.246 138 V CB -0.374 31.449 31.823 0.001 0.000 0.162 138 V HN 0.407 nan 8.190 nan 0.000 0.471 139 L N 2.392 123.616 121.223 0.001 0.000 2.476 139 L HA 0.822 5.162 4.340 -0.000 0.000 0.255 139 L C 0.745 177.615 176.870 0.001 0.000 1.218 139 L CA 0.975 55.815 54.840 0.001 0.000 0.819 139 L CB 1.116 43.176 42.059 0.001 0.000 1.119 139 L HN 0.594 nan 8.230 nan 0.000 0.485 140 A N 0.474 123.294 122.820 0.001 0.000 2.469 140 A HA 0.538 4.858 4.320 -0.000 0.000 0.299 140 A C -0.956 176.629 177.584 0.000 0.000 1.098 140 A CA -0.598 51.439 52.037 0.000 0.000 0.737 140 A CB 1.430 20.430 19.000 0.000 0.000 1.312 140 A HN 0.597 nan 8.150 nan 0.000 0.414 141 E N 0.710 120.910 120.200 0.000 0.000 2.452 141 E HA 0.101 4.451 4.350 -0.000 0.000 0.261 141 E C 0.321 176.921 176.600 -0.000 0.000 0.987 141 E CA 0.126 56.526 56.400 -0.000 0.000 0.926 141 E CB -0.000 29.699 29.700 -0.000 0.000 0.934 141 E HN 0.653 nan 8.360 nan 0.000 0.452 142 I N 1.982 122.552 120.570 0.000 0.000 2.734 142 I HA 0.134 4.304 4.170 -0.000 0.000 0.301 142 I C 0.817 176.933 176.117 -0.001 0.000 1.127 142 I CA 0.321 61.621 61.300 0.000 0.000 2.292 142 I CB -0.314 37.686 38.000 0.000 0.000 1.590 142 I HN 0.483 nan 8.210 nan 0.000 1.053 143 A N 3.843 126.663 122.820 -0.001 0.000 2.239 143 A HA 0.248 4.568 4.320 -0.000 0.000 0.209 143 A C 1.833 179.416 177.584 -0.002 0.000 1.171 143 A CA 0.796 52.832 52.037 -0.001 0.000 0.768 143 A CB -0.674 18.325 19.000 -0.001 0.000 0.790 143 A HN 0.751 nan 8.150 nan 0.000 0.478 144 G N -0.918 107.881 108.800 -0.002 0.000 2.586 144 G HA2 0.396 4.356 3.960 -0.000 0.000 0.199 144 G HA3 0.396 4.356 3.960 -0.000 0.000 0.199 144 G C 0.039 174.938 174.900 -0.003 0.000 1.614 144 G CA 0.885 45.984 45.100 -0.002 0.000 0.921 144 G HN 1.066 nan 8.290 nan 0.000 0.428 145 L N -1.961 119.260 121.223 -0.003 0.000 4.987 145 L HA 0.131 4.471 4.340 -0.000 0.000 0.220 145 L C -0.117 176.751 176.870 -0.003 0.000 1.057 145 L CA -0.983 53.855 54.840 -0.003 0.000 0.868 145 L CB -0.617 41.440 42.059 -0.005 0.000 1.378 145 L HN 0.933 nan 8.230 nan 0.000 0.277 146 C N 2.442 121.741 119.300 -0.002 0.000 2.648 146 C HA 0.536 4.996 4.460 -0.000 0.000 0.419 146 C C 0.999 175.987 174.990 -0.004 0.000 1.352 146 C CA -0.227 58.791 59.018 -0.001 0.000 1.816 146 C CB -0.431 27.309 27.740 0.001 0.000 2.598 146 C HN 0.783 nan 8.230 nan 0.000 0.598 147 N N 1.119 119.816 118.700 -0.005 0.000 2.336 147 N HA 0.359 5.099 4.740 -0.000 0.000 0.191 147 N C 0.237 175.741 175.510 -0.010 0.000 1.266 147 N CA 0.188 53.233 53.050 -0.010 0.000 1.082 147 N CB -0.588 37.891 38.487 -0.013 0.000 1.349 147 N HN 0.871 nan 8.380 nan 0.000 0.442 148 V N 1.675 121.582 119.914 -0.013 0.000 3.676 148 V HA -0.239 3.881 4.120 -0.000 0.000 0.524 148 V C -0.402 175.677 176.094 -0.026 0.000 0.682 148 V CA 0.701 62.992 62.300 -0.015 0.000 2.082 148 V CB -0.085 31.735 31.823 -0.004 0.000 2.492 148 V HN 0.694 nan 8.190 nan 0.000 0.515 149 E N 5.450 125.624 120.200 -0.044 0.000 2.191 149 E HA 0.801 5.151 4.350 -0.000 0.000 0.274 149 E C -0.817 175.730 176.600 -0.088 0.000 0.948 149 E CA -0.422 55.934 56.400 -0.074 0.000 0.802 149 E CB 2.035 31.674 29.700 -0.101 0.000 1.137 149 E HN 0.650 nan 8.360 nan 0.000 0.397 150 S N 2.940 118.582 115.700 -0.098 0.000 2.594 150 S HA 0.428 4.898 4.470 -0.000 0.000 0.296 150 S C -0.671 173.819 174.600 -0.184 0.000 1.124 150 S CA -1.066 57.069 58.200 -0.108 0.000 1.011 150 S CB 1.263 64.429 63.200 -0.056 0.000 1.016 150 S HN 0.408 nan 8.310 nan 0.000 0.485 151 K N 1.230 121.444 120.400 -0.311 0.000 2.331 151 K HA 0.537 4.857 4.320 -0.000 0.000 0.238 151 K C -1.538 175.203 176.600 0.235 0.000 1.058 151 K CA -0.782 55.409 56.287 -0.159 0.000 0.871 151 K CB 1.741 34.035 32.500 -0.343 0.000 1.292 151 K HN 0.676 nan 8.250 nan 0.000 0.470 152 Y N 0.539 120.956 120.300 0.195 0.000 2.406 152 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 152 Y C -1.248 174.735 175.900 0.138 0.000 0.975 152 Y CA -0.625 57.567 58.100 0.154 0.000 1.056 152 Y CB 1.520 39.999 38.460 0.033 0.000 1.210 152 Y HN 0.471 nan 8.280 nan 0.000 0.448 153 N N 5.012 123.519 118.700 -0.322 0.000 2.425 153 N HA 0.154 4.894 4.740 -0.000 0.000 0.289 153 N C -1.982 173.262 175.510 -0.443 0.000 1.074 153 N CA -0.639 52.249 53.050 -0.270 0.000 0.905 153 N CB 2.408 40.770 38.487 -0.209 0.000 1.586 153 N HN 0.768 nan 8.380 nan 0.000 0.490 154 E N 2.502 122.546 120.200 -0.259 0.000 2.267 154 E HA 0.336 4.686 4.350 -0.000 0.000 0.248 154 E C -1.679 174.866 176.600 -0.092 0.000 0.899 154 E CA -0.417 55.864 56.400 -0.198 0.000 0.764 154 E CB 0.818 30.452 29.700 -0.109 0.000 1.227 154 E HN 0.573 nan 8.360 nan 0.000 0.421 155 N N 3.361 121.997 118.700 -0.107 0.000 2.598 155 N HA 0.228 4.968 4.740 -0.000 0.000 0.263 155 N C -1.361 174.101 175.510 -0.080 0.000 1.254 155 N CA -0.648 52.358 53.050 -0.072 0.000 0.863 155 N CB 1.069 39.522 38.487 -0.058 0.000 1.586 155 N HN 0.270 nan 8.380 nan 0.000 0.491 156 I N 2.602 123.134 120.570 -0.063 0.000 2.483 156 I HA 0.045 4.215 4.170 -0.000 0.000 0.291 156 I C 0.144 176.225 176.117 -0.059 0.000 1.112 156 I CA 0.319 61.580 61.300 -0.064 0.000 1.350 156 I CB -0.845 37.121 38.000 -0.057 0.000 1.419 156 I HN 0.687 nan 8.210 nan 0.000 0.523 157 E N 4.502 124.663 120.200 -0.064 0.000 1.414 157 E HA -0.173 4.177 4.350 -0.000 0.000 0.351 157 E C 0.990 177.569 176.600 -0.036 0.000 0.578 157 E CA 0.349 56.718 56.400 -0.052 0.000 1.318 157 E CB -0.207 29.467 29.700 -0.043 0.000 0.433 157 E HN 0.832 nan 8.360 nan 0.000 0.382 158 G N 3.893 112.673 108.800 -0.033 0.000 2.280 158 G HA2 0.025 3.985 3.960 -0.000 0.000 0.273 158 G HA3 0.025 3.985 3.960 -0.000 0.000 0.273 158 G C -0.178 174.717 174.900 -0.009 0.000 0.778 158 G CA -0.253 44.836 45.100 -0.019 0.000 1.067 158 G HN 0.260 nan 8.290 nan 0.000 0.325 159 L N 1.893 123.109 121.223 -0.012 0.000 2.379 159 L HA 0.756 5.096 4.340 -0.000 0.000 0.269 159 L C 0.849 177.719 176.870 0.001 0.000 1.084 159 L CA 0.264 55.103 54.840 -0.003 0.000 0.802 159 L CB 1.997 44.053 42.059 -0.006 0.000 1.175 159 L HN 0.598 nan 8.230 nan 0.000 0.448 160 G N -0.144 108.664 108.800 0.012 0.000 3.967 160 G HA2 0.166 4.126 3.960 -0.000 0.000 0.275 160 G HA3 0.166 4.126 3.960 -0.000 0.000 0.275 160 G C -0.436 174.478 174.900 0.024 0.000 3.717 160 G CA -0.546 44.562 45.100 0.014 0.000 0.565 160 G HN 0.521 nan 8.290 nan 0.000 0.255 161 T N 0.565 115.136 114.554 0.028 0.000 2.908 161 T HA 0.463 4.813 4.350 -0.000 0.000 0.325 161 T C 0.715 175.438 174.700 0.037 0.000 1.092 161 T CA 1.141 63.264 62.100 0.039 0.000 1.125 161 T CB 0.507 69.401 68.868 0.043 0.000 1.016 161 T HN 1.530 nan 8.240 nan 0.000 0.550 162 A N 3.343 126.189 122.820 0.043 0.000 2.340 162 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 162 A C 0.041 177.660 177.584 0.059 0.000 1.195 162 A CA -0.620 51.443 52.037 0.043 0.000 0.769 162 A CB 1.426 20.445 19.000 0.031 0.000 1.163 162 A HN 0.793 nan 8.150 nan 0.000 0.472 163 T N 2.784 117.391 114.554 0.088 0.000 2.770 163 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 163 T C -0.486 174.341 174.700 0.212 0.000 0.997 163 T CA -0.197 62.002 62.100 0.165 0.000 0.949 163 T CB -0.083 68.879 68.868 0.157 0.000 0.941 163 T HN 0.556 nan 8.240 nan 0.000 0.457 164 V N 6.302 126.252 119.914 0.059 0.000 2.881 164 V HA 0.609 4.729 4.120 -0.000 0.000 0.316 164 V C 0.312 176.039 176.094 -0.611 0.000 1.070 164 V CA -1.176 61.026 62.300 -0.163 0.000 0.976 164 V CB 1.925 33.688 31.823 -0.100 0.000 1.038 164 V HN 0.896 nan 8.190 nan 0.000 0.446 165 I N 0.620 120.765 120.570 -0.709 0.000 2.566 165 I HA 0.306 4.476 4.170 -0.000 0.000 0.303 165 I C 1.484 177.426 176.117 -0.291 0.000 0.983 165 I CA -0.157 60.708 61.300 -0.725 0.000 1.235 165 I CB 1.668 39.361 38.000 -0.511 0.000 1.386 165 I HN 0.915 nan 8.210 nan 0.000 0.494 166 E N 1.940 122.028 120.200 -0.187 0.000 2.118 166 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 166 E C 1.617 178.168 176.600 -0.082 0.000 0.992 166 E CA 2.159 58.499 56.400 -0.101 0.000 0.804 166 E CB 0.102 29.765 29.700 -0.061 0.000 0.741 166 E HN 0.929 nan 8.360 nan 0.000 0.458 167 T N -2.053 112.452 114.554 -0.082 0.000 2.746 167 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 167 T C 1.972 176.637 174.700 -0.059 0.000 1.039 167 T CA 1.756 63.820 62.100 -0.059 0.000 1.142 167 T CB -0.703 68.136 68.868 -0.048 0.000 0.866 167 T HN 0.018 nan 8.240 nan 0.000 0.444 168 T N 1.342 115.849 114.554 -0.078 0.000 2.904 168 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 168 T C 2.034 176.696 174.700 -0.062 0.000 1.059 168 T CA 1.180 63.240 62.100 -0.067 0.000 1.137 168 T CB -0.339 68.483 68.868 -0.076 0.000 0.879 168 T HN 0.384 nan 8.240 nan 0.000 0.467 169 Q N 1.681 121.436 119.800 -0.076 0.000 2.119 169 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 169 Q C 1.769 177.741 176.000 -0.046 0.000 0.972 169 Q CA 1.695 57.461 55.803 -0.062 0.000 0.847 169 Q CB -0.347 28.348 28.738 -0.071 0.000 0.903 169 Q HN 0.637 nan 8.270 nan 0.000 0.433 170 N N -0.885 117.789 118.700 -0.044 0.000 2.290 170 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 170 N C 1.380 176.873 175.510 -0.028 0.000 1.016 170 N CA 0.632 53.662 53.050 -0.033 0.000 0.871 170 N CB -0.023 38.445 38.487 -0.031 0.000 0.987 170 N HN 0.104 nan 8.380 nan 0.000 0.431 171 K N 0.893 121.274 120.400 -0.030 0.000 2.025 171 K HA 0.044 4.364 4.320 -0.000 0.000 0.207 171 K C -0.141 176.445 176.600 -0.023 0.000 1.049 171 K CA 0.910 57.182 56.287 -0.025 0.000 0.933 171 K CB 0.080 32.564 32.500 -0.026 0.000 0.714 171 K HN 0.097 nan 8.250 nan 0.000 0.438 172 A N -0.162 122.642 122.820 -0.026 0.000 2.291 172 A HA 0.592 4.912 4.320 -0.000 0.000 0.311 172 A C 0.215 177.784 177.584 -0.025 0.000 1.224 172 A CA -0.178 51.846 52.037 -0.023 0.000 0.821 172 A CB 1.531 20.518 19.000 -0.022 0.000 1.172 172 A HN 0.343 nan 8.150 nan 0.000 0.494 173 A N 2.443 125.250 122.820 -0.022 0.000 2.067 173 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 173 A C 1.515 179.087 177.584 -0.021 0.000 1.156 173 A CA 0.883 52.907 52.037 -0.022 0.000 0.683 173 A CB -0.216 18.772 19.000 -0.019 0.000 0.808 173 A HN 0.683 nan 8.150 nan 0.000 0.455 174 L N -0.527 120.685 121.223 -0.018 0.000 2.217 174 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 174 L C 2.551 179.411 176.870 -0.017 0.000 1.107 174 L CA 2.136 56.966 54.840 -0.016 0.000 0.783 174 L CB -1.960 40.091 42.059 -0.013 0.000 0.919 174 L HN 0.431 nan 8.230 nan 0.000 0.442 175 T N -0.887 113.655 114.554 -0.020 0.000 2.977 175 T HA -0.198 4.152 4.350 -0.000 0.000 0.271 175 T C 1.521 176.207 174.700 -0.022 0.000 1.105 175 T CA 1.572 63.659 62.100 -0.021 0.000 1.116 175 T CB 0.022 68.874 68.868 -0.026 0.000 0.878 175 T HN 0.318 nan 8.240 nan 0.000 0.509 176 D N 0.080 120.465 120.400 -0.025 0.000 2.144 176 D HA -0.021 4.619 4.640 -0.000 0.000 0.207 176 D C 2.260 178.549 176.300 -0.019 0.000 0.970 176 D CA 1.071 55.056 54.000 -0.025 0.000 0.853 176 D CB -0.094 40.688 40.800 -0.029 0.000 1.007 176 D HN 0.324 nan 8.370 nan 0.000 0.469 177 Q N -0.314 119.475 119.800 -0.018 0.000 2.170 177 Q HA -0.033 4.307 4.340 -0.000 0.000 0.203 177 Q C 2.240 178.232 176.000 -0.013 0.000 0.976 177 Q CA 0.741 56.535 55.803 -0.015 0.000 0.858 177 Q CB -0.096 28.633 28.738 -0.015 0.000 0.907 177 Q HN 0.192 nan 8.270 nan 0.000 0.433 178 V N 0.483 120.389 119.914 -0.013 0.000 2.358 178 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 178 V C 2.136 178.225 176.094 -0.009 0.000 1.047 178 V CA 1.650 63.944 62.300 -0.011 0.000 1.035 178 V CB -1.042 30.775 31.823 -0.010 0.000 0.658 178 V HN 0.433 nan 8.190 nan 0.000 0.452 179 A N -0.093 122.722 122.820 -0.009 0.000 1.865 179 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 179 A C 2.136 179.717 177.584 -0.005 0.000 1.191 179 A CA 1.940 53.973 52.037 -0.006 0.000 0.623 179 A CB -0.679 18.317 19.000 -0.007 0.000 0.826 179 A HN 0.412 nan 8.150 nan 0.000 0.444 180 L N -0.118 121.100 121.223 -0.008 0.000 2.043 180 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 180 L C 2.607 179.470 176.870 -0.011 0.000 1.075 180 L CA 2.013 56.848 54.840 -0.008 0.000 0.752 180 L CB -0.820 41.233 42.059 -0.011 0.000 0.891 180 L HN 0.435 nan 8.230 nan 0.000 0.432 181 G N -2.036 106.756 108.800 -0.013 0.000 2.744 181 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.211 181 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.211 181 G C 1.694 176.585 174.900 -0.016 0.000 1.143 181 G CA 0.413 45.503 45.100 -0.016 0.000 0.788 181 G HN 0.332 nan 8.290 nan 0.000 0.534 182 K N 0.686 121.079 120.400 -0.010 0.000 2.214 182 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 182 K C 2.380 178.977 176.600 -0.005 0.000 1.049 182 K CA 0.811 57.094 56.287 -0.007 0.000 0.978 182 K CB 0.025 32.524 32.500 -0.001 0.000 0.842 182 K HN 0.404 nan 8.250 nan 0.000 0.474 183 E N 1.168 121.367 120.200 -0.003 0.000 2.208 183 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 183 E C 2.113 178.708 176.600 -0.008 0.000 0.988 183 E CA 0.764 57.164 56.400 0.001 0.000 0.828 183 E CB -0.510 29.195 29.700 0.009 0.000 0.763 183 E HN 0.359 nan 8.360 nan 0.000 0.478 184 I N 1.381 121.940 120.570 -0.019 0.000 2.099 184 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 184 I C 2.087 178.170 176.117 -0.057 0.000 1.066 184 I CA 1.404 62.681 61.300 -0.038 0.000 1.324 184 I CB -0.031 37.941 38.000 -0.045 0.000 1.037 184 I HN 0.073 nan 8.210 nan 0.000 0.401 185 I N 1.756 122.294 120.570 -0.052 0.000 2.208 185 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 185 I C 2.985 179.084 176.117 -0.031 0.000 1.097 185 I CA 1.643 62.910 61.300 -0.056 0.000 1.363 185 I CB -2.191 35.787 38.000 -0.037 0.000 1.051 185 I HN 0.360 nan 8.210 nan 0.000 0.413 186 A N 1.097 123.911 122.820 -0.010 0.000 1.873 186 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 186 A C 2.449 180.043 177.584 0.017 0.000 1.193 186 A CA 2.617 54.661 52.037 0.011 0.000 0.629 186 A CB -0.875 18.135 19.000 0.017 0.000 0.826 186 A HN 0.452 nan 8.150 nan 0.000 0.447 187 A N -1.401 121.422 122.820 0.005 0.000 2.178 187 A HA 0.371 4.691 4.320 -0.000 0.000 0.211 187 A C 1.899 179.482 177.584 -0.001 0.000 1.157 187 A CA 0.592 52.636 52.037 0.011 0.000 0.780 187 A CB -0.304 18.700 19.000 0.007 0.000 0.828 187 A HN 0.441 nan 8.150 nan 0.000 0.476 188 L N -0.074 121.123 121.223 -0.044 0.000 2.418 188 L HA -0.049 4.291 4.340 -0.000 0.000 0.218 188 L C 2.556 179.415 176.870 -0.018 0.000 1.125 188 L CA 1.520 56.299 54.840 -0.101 0.000 0.835 188 L CB -0.177 41.711 42.059 -0.285 0.000 0.953 188 L HN 0.637 nan 8.230 nan 0.000 0.454 189 T N -4.867 109.694 114.554 0.012 0.000 3.039 189 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 189 T C 1.740 176.484 174.700 0.075 0.000 1.052 189 T CA -0.014 62.118 62.100 0.052 0.000 1.125 189 T CB 0.035 68.927 68.868 0.040 0.000 0.908 189 T HN 0.081 nan 8.240 nan 0.000 0.473 190 K N 1.287 121.728 120.400 0.068 0.000 2.442 190 K HA 0.258 4.578 4.320 -0.000 0.000 0.198 190 K C 2.361 179.007 176.600 0.076 0.000 1.042 190 K CA 0.707 57.046 56.287 0.087 0.000 0.958 190 K CB -0.211 32.342 32.500 0.089 0.000 0.766 190 K HN 0.476 nan 8.250 nan 0.000 0.474 191 A N 1.806 124.671 122.820 0.076 0.000 1.824 191 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 191 A C 1.929 179.583 177.584 0.117 0.000 1.244 191 A CA 0.989 53.082 52.037 0.093 0.000 0.604 191 A CB -0.517 18.589 19.000 0.176 0.000 0.900 191 A HN 0.150 nan 8.150 nan 0.000 0.455 192 R N 0.121 120.729 120.500 0.179 0.000 2.159 192 R HA -0.187 4.153 4.340 -0.000 0.000 0.252 192 R C 1.206 177.598 176.300 0.153 0.000 1.144 192 R CA 1.386 57.587 56.100 0.168 0.000 0.961 192 R CB -0.810 29.590 30.300 0.167 0.000 0.877 192 R HN 0.455 nan 8.270 nan 0.000 0.444 193 A N -0.048 122.853 122.820 0.135 0.000 2.807 193 A HA 0.566 4.886 4.320 -0.000 0.000 0.307 193 A C 0.522 178.207 177.584 0.168 0.000 1.532 193 A CA 0.423 52.546 52.037 0.143 0.000 1.215 193 A CB -0.010 19.044 19.000 0.089 0.000 1.127 193 A HN 0.456 nan 8.150 nan 0.000 0.543 194 A N 1.295 124.294 122.820 0.297 0.000 3.292 194 A HA -0.067 4.253 4.320 -0.000 0.000 0.199 194 A C 0.843 178.123 177.584 -0.507 0.000 2.387 194 A CA 0.457 52.467 52.037 -0.045 0.000 1.688 194 A CB -1.585 17.372 19.000 -0.073 0.000 0.301 194 A HN 0.685 nan 8.150 nan 0.000 0.557 195 L N 0.126 121.373 121.223 0.040 0.000 2.500 195 L HA 0.127 4.467 4.340 -0.000 0.000 0.219 195 L C 2.451 179.577 176.870 0.426 0.000 1.057 195 L CA 1.508 56.404 54.840 0.095 0.000 0.854 195 L CB -0.092 42.009 42.059 0.071 0.000 1.078 195 L HN 0.560 nan 8.230 nan 0.000 0.480 196 T N -2.648 112.161 114.554 0.425 0.000 2.967 196 T HA 0.113 4.463 4.350 -0.000 0.000 0.238 196 T C 0.667 175.334 174.700 -0.055 0.000 1.024 196 T CA 0.172 62.404 62.100 0.221 0.000 1.234 196 T CB 0.254 69.179 68.868 0.094 0.000 0.931 196 T HN -0.095 nan 8.240 nan 0.000 0.417 197 K N 1.109 121.461 120.400 -0.080 0.000 2.664 197 K HA 0.434 4.754 4.320 -0.000 0.000 0.298 197 K C -1.046 175.509 176.600 -0.075 0.000 1.152 197 K CA -0.117 55.818 56.287 -0.588 0.000 1.038 197 K CB 1.777 33.822 32.500 -0.757 0.000 1.342 197 K HN 0.387 nan 8.250 nan 0.000 0.496 198 N N 0.163 119.028 118.700 0.275 0.000 2.512 198 N HA 0.224 4.964 4.740 -0.000 0.000 0.184 198 N C -1.459 174.057 175.510 0.010 0.000 1.823 198 N CA -0.349 52.680 53.050 -0.035 0.000 1.376 198 N CB 0.746 39.171 38.487 -0.103 0.000 1.534 198 N HN 0.169 nan 8.380 nan 0.000 0.698 199 Y N 1.814 122.246 120.300 0.220 0.000 2.712 199 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 199 Y C -0.577 175.340 175.900 0.027 0.000 0.995 199 Y CA -0.835 57.339 58.100 0.124 0.000 1.283 199 Y CB 0.821 39.328 38.460 0.079 0.000 1.092 199 Y HN 0.010 nan 8.280 nan 0.000 0.519 200 V N 5.621 125.608 119.914 0.121 0.000 2.811 200 V HA 0.034 4.154 4.120 -0.000 0.000 0.302 200 V C -1.262 174.837 176.094 0.008 0.000 1.063 200 V CA -1.072 61.195 62.300 -0.056 0.000 1.088 200 V CB 1.126 32.859 31.823 -0.150 0.000 0.982 200 V HN 0.492 nan 8.190 nan 0.000 0.485 201 P HA -0.153 nan 4.420 nan 0.000 0.218 201 P C 0.340 177.628 177.300 -0.020 0.000 1.154 201 P CA 1.628 64.707 63.100 -0.035 0.000 0.872 201 P CB 0.075 31.733 31.700 -0.070 0.000 0.790 202 A N -0.405 122.403 122.820 -0.020 0.000 2.363 202 A HA 0.521 4.841 4.320 -0.000 0.000 0.270 202 A C 0.365 177.977 177.584 0.046 0.000 1.121 202 A CA -0.122 51.920 52.037 0.009 0.000 0.800 202 A CB -0.155 18.852 19.000 0.011 0.000 1.052 202 A HN 0.196 nan 8.150 nan 0.000 0.493 203 A N 3.669 126.521 122.820 0.052 0.000 2.496 203 A HA 0.397 4.717 4.320 -0.000 0.000 0.278 203 A C -0.176 177.479 177.584 0.119 0.000 1.137 203 A CA 0.031 52.117 52.037 0.081 0.000 0.805 203 A CB -0.530 18.503 19.000 0.055 0.000 1.077 203 A HN 0.804 nan 8.150 nan 0.000 0.513 204 D N 0.635 121.143 120.400 0.180 0.000 2.385 204 D HA 0.350 4.990 4.640 -0.000 0.000 0.254 204 D C 0.595 177.022 176.300 0.213 0.000 1.053 204 D CA -0.463 53.665 54.000 0.214 0.000 0.992 204 D CB 0.595 41.586 40.800 0.319 0.000 1.145 204 D HN 0.575 nan 8.370 nan 0.000 0.523 205 R N 0.763 121.381 120.500 0.196 0.000 2.442 205 R HA 0.187 4.527 4.340 -0.000 0.000 0.291 205 R C -0.545 175.898 176.300 0.238 0.000 1.069 205 R CA -0.376 55.844 56.100 0.199 0.000 1.022 205 R CB 0.481 30.903 30.300 0.204 0.000 0.976 205 R HN 0.278 nan 8.270 nan 0.000 0.443 206 V N 6.855 126.897 119.914 0.213 0.000 2.485 206 V HA 0.106 4.226 4.120 -0.000 0.000 0.287 206 V C -0.705 175.482 176.094 0.155 0.000 1.022 206 V CA 0.540 62.953 62.300 0.187 0.000 1.067 206 V CB -0.037 31.885 31.823 0.164 0.000 0.967 206 V HN 0.627 nan 8.190 nan 0.000 0.479 207 F N 6.226 126.150 119.950 -0.044 0.000 2.575 207 F HA 0.532 5.059 4.527 -0.000 0.000 0.330 207 F C 0.161 175.946 175.800 -0.025 0.000 1.056 207 F CA -0.528 57.463 58.000 -0.016 0.000 0.964 207 F CB 1.661 40.629 39.000 -0.052 0.000 1.258 207 F HN 0.582 nan 8.300 nan 0.000 0.484 208 Y N 1.173 121.315 120.300 -0.263 0.000 2.792 208 Y HA 0.073 4.623 4.550 -0.000 0.000 0.228 208 Y C 1.410 177.387 175.900 0.128 0.000 0.963 208 Y CA 0.892 59.011 58.100 0.032 0.000 1.002 208 Y CB -0.572 37.835 38.460 -0.087 0.000 1.061 208 Y HN 0.665 nan 8.280 nan 0.000 0.465 209 C N 1.110 120.440 119.300 0.050 0.000 2.480 209 C HA 0.268 4.728 4.460 -0.000 0.000 0.344 209 C C -0.200 174.731 174.990 -0.097 0.000 1.380 209 C CA -1.354 57.362 59.018 -0.504 0.000 2.386 209 C CB -0.187 27.056 27.740 -0.829 0.000 2.210 209 C HN 0.639 nan 8.230 nan 0.000 0.640 210 D N 0.671 120.972 120.400 -0.166 0.000 2.399 210 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 210 D C -2.731 173.533 176.300 -0.060 0.000 1.133 210 D CA -1.194 52.760 54.000 -0.076 0.000 0.890 210 D CB -0.398 40.365 40.800 -0.061 0.000 1.201 210 D HN 0.374 nan 8.370 nan 0.000 0.432 211 P HA 0.015 nan 4.420 nan 0.000 0.265 211 P C 0.014 177.261 177.300 -0.090 0.000 1.193 211 P CA -0.003 63.041 63.100 -0.095 0.000 0.765 211 P CB 0.593 32.226 31.700 -0.111 0.000 0.823 212 D N 0.634 120.968 120.400 -0.109 0.000 2.083 212 D HA -0.097 4.543 4.640 -0.000 0.000 0.225 212 D C 1.761 177.962 176.300 -0.166 0.000 0.974 212 D CA 1.346 55.266 54.000 -0.133 0.000 0.906 212 D CB -0.879 39.830 40.800 -0.152 0.000 1.028 212 D HN 0.266 nan 8.370 nan 0.000 0.446 213 S N -1.574 113.978 115.700 -0.248 0.000 2.470 213 S HA 0.088 4.558 4.470 -0.000 0.000 0.222 213 S C -0.505 174.045 174.600 -0.083 0.000 1.024 213 S CA 0.010 58.089 58.200 -0.203 0.000 0.931 213 S CB -0.053 63.004 63.200 -0.239 0.000 0.791 213 S HN 0.377 nan 8.310 nan 0.000 0.513 214 Y N -2.163 118.079 120.300 -0.097 0.000 2.662 214 Y HA 0.540 5.090 4.550 -0.000 0.000 0.334 214 Y C -0.404 175.419 175.900 -0.129 0.000 1.185 214 Y CA -1.440 56.584 58.100 -0.126 0.000 1.074 214 Y CB 0.255 38.646 38.460 -0.115 0.000 1.330 214 Y HN -0.282 nan 8.280 nan 0.000 0.458 215 S N 1.507 117.177 115.700 -0.050 0.000 2.998 215 S HA 0.386 4.856 4.470 -0.000 0.000 0.348 215 S C 0.191 174.806 174.600 0.024 0.000 1.210 215 S CA 0.542 58.637 58.200 -0.175 0.000 1.118 215 S CB -0.590 62.144 63.200 -0.778 0.000 0.832 215 S HN 0.898 nan 8.310 nan 0.000 0.516 216 A N 3.632 126.518 122.820 0.110 0.000 2.312 216 A HA 0.742 5.062 4.320 -0.000 0.000 0.310 216 A C 0.013 177.720 177.584 0.205 0.000 1.139 216 A CA -0.902 51.208 52.037 0.122 0.000 0.886 216 A CB 0.517 19.512 19.000 -0.008 0.000 1.350 216 A HN 0.779 nan 8.150 nan 0.000 0.479 217 I N 0.776 121.402 120.570 0.093 0.000 2.692 217 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 217 I C 0.016 176.059 176.117 -0.122 0.000 1.159 217 I CA -0.418 60.871 61.300 -0.018 0.000 1.423 217 I CB 0.419 38.403 38.000 -0.027 0.000 1.380 217 I HN 0.576 nan 8.210 nan 0.000 0.580 218 L N 8.416 129.445 121.223 -0.324 0.000 2.410 218 L HA 0.416 4.756 4.340 -0.000 0.000 0.273 218 L C -0.139 176.485 176.870 -0.410 0.000 1.144 218 L CA 0.155 54.658 54.840 -0.562 0.000 0.863 218 L CB 0.391 42.008 42.059 -0.738 0.000 1.140 218 L HN 0.808 nan 8.230 nan 0.000 0.463 219 A N 4.757 127.333 122.820 -0.407 0.000 2.386 219 A HA 0.831 5.151 4.320 -0.000 0.000 0.308 219 A C -0.432 177.208 177.584 0.093 0.000 1.128 219 A CA -0.307 51.718 52.037 -0.019 0.000 0.789 219 A CB 1.258 20.354 19.000 0.160 0.000 1.325 219 A HN 0.953 nan 8.150 nan 0.000 0.437 220 A N 0.191 123.056 122.820 0.074 0.000 2.388 220 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 220 A C -0.570 177.088 177.584 0.124 0.000 1.095 220 A CA -0.063 52.022 52.037 0.080 0.000 0.791 220 A CB -0.395 18.625 19.000 0.033 0.000 1.029 220 A HN 0.755 nan 8.150 nan 0.000 0.489 221 L N 3.284 124.583 121.223 0.126 0.000 2.307 221 L HA 0.320 4.660 4.340 -0.000 0.000 0.284 221 L C 1.559 178.472 176.870 0.070 0.000 1.023 221 L CA -0.448 54.454 54.840 0.103 0.000 0.810 221 L CB 1.166 43.302 42.059 0.128 0.000 1.231 221 L HN 0.880 nan 8.230 nan 0.000 0.423 222 M N 1.917 121.550 119.600 0.055 0.000 2.065 222 M HA 0.035 4.515 4.480 -0.000 0.000 0.259 222 M C -1.255 175.074 176.300 0.049 0.000 1.069 222 M CA 1.582 56.908 55.300 0.043 0.000 1.110 222 M CB -1.148 31.471 32.600 0.030 0.000 1.328 222 M HN 0.463 nan 8.290 nan 0.000 0.405 223 P HA 0.179 nan 4.420 nan 0.000 0.274 223 P C 0.199 177.538 177.300 0.064 0.000 1.246 223 P CA -0.239 62.902 63.100 0.068 0.000 0.795 223 P CB 0.232 31.989 31.700 0.095 0.000 1.006 224 N N -0.202 118.531 118.700 0.056 0.000 2.069 224 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 224 N C 0.776 176.324 175.510 0.063 0.000 1.031 224 N CA 1.206 54.286 53.050 0.051 0.000 0.852 224 N CB -0.790 37.722 38.487 0.042 0.000 1.018 224 N HN 0.508 nan 8.380 nan 0.000 0.423 225 A N 0.175 123.035 122.820 0.067 0.000 2.252 225 A HA 0.718 5.038 4.320 -0.000 0.000 0.305 225 A C -0.113 177.526 177.584 0.092 0.000 1.097 225 A CA -0.341 51.744 52.037 0.080 0.000 0.849 225 A CB 0.486 19.527 19.000 0.068 0.000 1.142 225 A HN 0.249 nan 8.150 nan 0.000 0.499 226 A N 1.018 123.905 122.820 0.113 0.000 2.450 226 A HA 0.511 4.831 4.320 -0.000 0.000 0.255 226 A C 0.203 177.817 177.584 0.051 0.000 1.096 226 A CA -0.062 52.040 52.037 0.108 0.000 0.778 226 A CB -0.326 18.768 19.000 0.156 0.000 1.031 226 A HN 0.878 nan 8.150 nan 0.000 0.494 227 N N -0.401 118.320 118.700 0.036 0.000 3.470 227 N HA 0.366 5.106 4.740 -0.000 0.000 0.361 227 N C 0.563 176.076 175.510 0.005 0.000 1.536 227 N CA -0.490 52.570 53.050 0.017 0.000 0.642 227 N CB -0.233 38.331 38.487 0.128 0.000 2.002 227 N HN 0.509 nan 8.380 nan 0.000 0.620 228 Y N 1.056 121.349 120.300 -0.010 0.000 2.321 228 Y HA -0.223 4.327 4.550 -0.000 0.000 0.281 228 Y C 2.076 177.961 175.900 -0.025 0.000 1.200 228 Y CA 1.489 59.581 58.100 -0.013 0.000 1.269 228 Y CB -0.674 37.779 38.460 -0.012 0.000 0.972 228 Y HN 0.502 nan 8.280 nan 0.000 0.550 229 A N 0.147 123.019 122.820 0.085 0.000 2.093 229 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 229 A C 2.473 180.053 177.584 -0.007 0.000 1.162 229 A CA 1.675 53.713 52.037 0.002 0.000 0.655 229 A CB -1.158 17.792 19.000 -0.084 0.000 0.805 229 A HN 0.480 nan 8.150 nan 0.000 0.461 230 A N -0.084 122.730 122.820 -0.009 0.000 1.859 230 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 230 A C 2.178 179.772 177.584 0.017 0.000 1.198 230 A CA 1.703 53.734 52.037 -0.009 0.000 0.629 230 A CB -0.726 18.252 19.000 -0.036 0.000 0.830 230 A HN 0.543 nan 8.150 nan 0.000 0.446 231 L N -0.562 120.679 121.223 0.030 0.000 2.012 231 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 231 L C 2.432 179.336 176.870 0.058 0.000 1.073 231 L CA 2.600 57.473 54.840 0.055 0.000 0.748 231 L CB -0.773 41.343 42.059 0.095 0.000 0.891 231 L HN 0.504 nan 8.230 nan 0.000 0.431 232 I N -0.100 120.503 120.570 0.055 0.000 2.614 232 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 232 I C 1.971 178.103 176.117 0.024 0.000 1.189 232 I CA 1.114 62.437 61.300 0.038 0.000 1.462 232 I CB -0.336 37.681 38.000 0.028 0.000 1.092 232 I HN 0.241 nan 8.210 nan 0.000 0.442 233 D N 1.446 121.858 120.400 0.019 0.000 2.083 233 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 233 D C -0.663 175.662 176.300 0.041 0.000 0.980 233 D CA 1.676 55.680 54.000 0.007 0.000 0.851 233 D CB -1.755 39.036 40.800 -0.014 0.000 0.997 233 D HN 0.236 nan 8.370 nan 0.000 0.449 234 P HA -0.004 nan 4.420 nan 0.000 0.239 234 P C 0.880 178.265 177.300 0.141 0.000 1.184 234 P CA 0.732 63.949 63.100 0.195 0.000 0.760 234 P CB 0.018 31.887 31.700 0.283 0.000 0.884 235 E N 0.483 120.733 120.200 0.085 0.000 2.122 235 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 235 E C 1.843 178.474 176.600 0.052 0.000 0.977 235 E CA 0.709 57.147 56.400 0.063 0.000 0.820 235 E CB 0.042 29.773 29.700 0.051 0.000 0.770 235 E HN -0.090 nan 8.360 nan 0.000 0.462 236 K N 0.405 120.828 120.400 0.039 0.000 2.209 236 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 236 K C 1.329 177.951 176.600 0.037 0.000 1.048 236 K CA 1.374 57.676 56.287 0.024 0.000 0.940 236 K CB -0.387 32.113 32.500 -0.000 0.000 0.729 236 K HN 0.112 nan 8.250 nan 0.000 0.451 237 G N -0.253 108.587 108.800 0.067 0.000 3.474 237 G HA2 0.003 3.963 3.960 -0.000 0.000 0.269 237 G HA3 0.003 3.963 3.960 -0.000 0.000 0.269 237 G C 0.492 175.474 174.900 0.137 0.000 1.339 237 G CA 0.256 45.426 45.100 0.117 0.000 1.258 237 G HN 0.318 nan 8.290 nan 0.000 0.560 238 S N -0.100 115.650 115.700 0.084 0.000 2.578 238 S HA 0.216 4.686 4.470 -0.000 0.000 0.231 238 S C 1.437 176.066 174.600 0.047 0.000 0.994 238 S CA -0.262 57.977 58.200 0.064 0.000 0.956 238 S CB -0.158 63.073 63.200 0.051 0.000 0.870 238 S HN 0.437 nan 8.310 nan 0.000 0.494 239 I N -0.388 120.210 120.570 0.047 0.000 4.875 239 I HA 0.381 4.551 4.170 -0.000 0.000 0.158 239 I C 2.206 178.345 176.117 0.037 0.000 1.419 239 I CA -0.558 60.763 61.300 0.035 0.000 1.084 239 I CB -0.554 37.463 38.000 0.029 0.000 1.724 239 I HN -0.037 nan 8.210 nan 0.000 0.854 240 R N 0.918 121.438 120.500 0.033 0.000 2.133 240 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 240 R C 0.350 176.679 176.300 0.048 0.000 1.151 240 R CA 1.286 57.406 56.100 0.033 0.000 0.971 240 R CB -0.716 29.600 30.300 0.027 0.000 0.866 240 R HN 0.627 nan 8.270 nan 0.000 0.447 241 N N 0.478 119.215 118.700 0.062 0.000 2.479 241 N HA 0.025 4.765 4.740 -0.000 0.000 0.257 241 N C -0.701 174.883 175.510 0.123 0.000 1.232 241 N CA -0.008 53.104 53.050 0.103 0.000 0.920 241 N CB 1.216 39.770 38.487 0.113 0.000 1.105 241 N HN -0.133 nan 8.380 nan 0.000 0.444 242 V N 3.061 123.070 119.914 0.158 0.000 2.649 242 V HA 0.168 4.288 4.120 -0.000 0.000 0.292 242 V C 0.940 177.112 176.094 0.130 0.000 1.055 242 V CA -0.407 61.950 62.300 0.095 0.000 1.023 242 V CB 0.752 32.596 31.823 0.035 0.000 0.992 242 V HN 0.664 nan 8.190 nan 0.000 0.480 243 M N 2.379 121.974 119.600 -0.009 0.000 2.310 243 M HA 0.837 5.317 4.480 -0.000 0.000 0.241 243 M C 0.596 176.662 176.300 -0.390 0.000 1.162 243 M CA 0.458 55.739 55.300 -0.033 0.000 0.958 243 M CB 0.414 33.017 32.600 0.006 0.000 1.348 243 M HN 0.987 nan 8.290 nan 0.000 0.541 244 G N 0.784 109.431 108.800 -0.255 0.000 2.636 244 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.261 244 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.261 244 G C -1.234 173.318 174.900 -0.580 0.000 1.018 244 G CA -0.509 44.405 45.100 -0.311 0.000 1.308 244 G HN 0.643 nan 8.290 nan 0.000 0.514 245 F N 0.142 120.090 119.950 -0.003 0.000 2.507 245 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 245 F C 0.538 176.335 175.800 -0.006 0.000 1.116 245 F CA -1.121 56.877 58.000 -0.003 0.000 0.930 245 F CB 1.850 40.850 39.000 -0.000 0.000 1.146 245 F HN 0.182 nan 8.300 nan 0.000 0.447 246 E N 2.317 122.609 120.200 0.154 0.000 2.168 246 E HA 0.132 4.482 4.350 -0.000 0.000 0.254 246 E C -0.558 176.097 176.600 0.091 0.000 1.228 246 E CA -0.029 56.419 56.400 0.081 0.000 0.956 246 E CB 0.007 29.739 29.700 0.054 0.000 1.031 246 E HN 0.250 nan 8.360 nan 0.000 0.441 247 V N 4.368 124.327 119.914 0.075 0.000 2.450 247 V HA -0.030 4.090 4.120 -0.000 0.000 0.281 247 V C 0.322 176.444 176.094 0.047 0.000 1.019 247 V CA -0.242 62.092 62.300 0.057 0.000 1.062 247 V CB 0.966 32.818 31.823 0.048 0.000 0.979 247 V HN 0.395 nan 8.190 nan 0.000 0.477 248 V N 6.401 126.340 119.914 0.043 0.000 2.408 248 V HA 0.417 4.537 4.120 -0.000 0.000 0.267 248 V C 0.086 176.213 176.094 0.056 0.000 1.047 248 V CA 0.103 62.432 62.300 0.049 0.000 0.937 248 V CB 1.246 33.099 31.823 0.051 0.000 0.999 248 V HN 1.048 nan 8.190 nan 0.000 0.472 249 E N 4.454 124.701 120.200 0.079 0.000 2.288 249 E HA 0.604 4.954 4.350 -0.000 0.000 0.268 249 E C -0.777 175.910 176.600 0.146 0.000 0.885 249 E CA -0.889 55.581 56.400 0.115 0.000 0.767 249 E CB 2.338 32.100 29.700 0.104 0.000 1.220 249 E HN 0.727 nan 8.360 nan 0.000 0.427 250 V N 2.175 122.219 119.914 0.217 0.000 2.715 250 V HA 0.215 4.335 4.120 -0.000 0.000 0.299 250 V C -1.736 174.468 176.094 0.183 0.000 1.054 250 V CA -1.072 61.373 62.300 0.242 0.000 1.077 250 V CB 0.696 32.730 31.823 0.353 0.000 0.972 250 V HN 0.766 nan 8.190 nan 0.000 0.484 251 P HA -0.189 nan 4.420 nan 0.000 0.217 251 P C 1.135 178.403 177.300 -0.054 0.000 1.148 251 P CA 2.066 65.148 63.100 -0.030 0.000 0.828 251 P CB -0.039 31.571 31.700 -0.151 0.000 0.783 252 H N -0.348 118.756 119.070 0.057 0.000 2.319 252 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 252 H C 2.129 177.490 175.328 0.053 0.000 1.092 252 H CA 1.114 57.189 56.048 0.045 0.000 1.302 252 H CB -1.207 28.573 29.762 0.030 0.000 1.373 252 H HN 0.070 nan 8.280 nan 0.000 0.497 253 L N -0.071 121.279 121.223 0.213 0.000 2.395 253 L HA -0.085 4.255 4.340 -0.000 0.000 0.218 253 L C 1.936 178.875 176.870 0.115 0.000 1.130 253 L CA 0.838 55.772 54.840 0.157 0.000 0.826 253 L CB -0.188 41.987 42.059 0.194 0.000 0.941 253 L HN 0.346 nan 8.230 nan 0.000 0.451 254 T N -0.229 114.385 114.554 0.101 0.000 2.857 254 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 254 T C 2.037 176.772 174.700 0.059 0.000 1.048 254 T CA 1.220 63.365 62.100 0.076 0.000 1.139 254 T CB -0.059 68.851 68.868 0.069 0.000 0.874 254 T HN 0.428 nan 8.240 nan 0.000 0.455 255 A N 1.395 124.244 122.820 0.049 0.000 1.929 255 A HA 0.233 4.553 4.320 -0.000 0.000 0.216 255 A C 2.613 180.225 177.584 0.045 0.000 1.176 255 A CA 1.571 53.630 52.037 0.038 0.000 0.628 255 A CB -1.272 17.743 19.000 0.025 0.000 0.816 255 A HN 0.489 nan 8.150 nan 0.000 0.444 256 G N -0.313 108.525 108.800 0.062 0.000 2.440 256 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 256 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 256 G C 1.508 176.438 174.900 0.050 0.000 1.154 256 G CA 1.280 46.416 45.100 0.060 0.000 0.767 256 G HN 0.672 nan 8.290 nan 0.000 0.552 257 G N 1.053 109.883 108.800 0.051 0.000 2.421 257 G HA2 0.058 4.018 3.960 -0.000 0.000 0.216 257 G HA3 0.058 4.018 3.960 -0.000 0.000 0.216 257 G C 2.004 176.919 174.900 0.025 0.000 1.171 257 G CA 1.408 46.529 45.100 0.035 0.000 0.775 257 G HN 0.655 nan 8.290 nan 0.000 0.543 258 A N 0.290 123.128 122.820 0.030 0.000 2.121 258 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 258 A C 2.422 180.015 177.584 0.016 0.000 1.154 258 A CA 1.929 53.979 52.037 0.020 0.000 0.679 258 A CB -0.404 18.609 19.000 0.023 0.000 0.795 258 A HN 0.502 nan 8.150 nan 0.000 0.458 259 G N -2.235 106.578 108.800 0.022 0.000 2.645 259 G HA2 0.312 4.272 3.960 -0.000 0.000 0.207 259 G HA3 0.312 4.272 3.960 -0.000 0.000 0.207 259 G C 0.792 175.704 174.900 0.021 0.000 1.145 259 G CA 1.067 46.180 45.100 0.021 0.000 0.831 259 G HN 0.462 nan 8.290 nan 0.000 0.563 260 T N -0.437 114.133 114.554 0.027 0.000 2.841 260 T HA 0.595 4.945 4.350 -0.000 0.000 0.276 260 T C -0.044 174.676 174.700 0.033 0.000 1.003 260 T CA 0.138 62.256 62.100 0.030 0.000 0.995 260 T CB 1.038 69.927 68.868 0.035 0.000 1.260 260 T HN 0.482 nan 8.240 nan 0.000 0.581 261 A N 2.309 125.156 122.820 0.045 0.000 2.573 261 A HA 0.454 4.774 4.320 -0.000 0.000 0.250 261 A C 0.582 178.198 177.584 0.054 0.000 1.049 261 A CA 0.492 52.567 52.037 0.064 0.000 0.767 261 A CB -0.293 18.761 19.000 0.089 0.000 0.965 261 A HN 0.665 nan 8.150 nan 0.000 0.514 262 R N 1.276 121.785 120.500 0.015 0.000 3.270 262 R HA 0.304 4.644 4.340 -0.000 0.000 0.252 262 R C 0.932 177.055 176.300 -0.295 0.000 1.331 262 R CA -0.621 55.412 56.100 -0.112 0.000 1.028 262 R CB -0.242 30.001 30.300 -0.095 0.000 1.450 262 R HN 0.807 nan 8.270 nan 0.000 0.471 263 E N 0.466 120.376 120.200 -0.483 0.000 2.077 263 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 263 E C 0.399 176.902 176.600 -0.163 0.000 0.989 263 E CA 1.285 57.399 56.400 -0.476 0.000 0.800 263 E CB 0.039 29.513 29.700 -0.377 0.000 0.746 263 E HN 0.490 nan 8.360 nan 0.000 0.452 264 G N -0.332 108.391 108.800 -0.127 0.000 2.609 264 G HA2 0.168 4.128 3.960 -0.000 0.000 0.308 264 G HA3 0.168 4.128 3.960 -0.000 0.000 0.308 264 G C 0.205 175.084 174.900 -0.036 0.000 1.369 264 G CA -0.324 44.738 45.100 -0.063 0.000 0.958 264 G HN -0.082 nan 8.290 nan 0.000 0.499 265 T N 0.838 115.388 114.554 -0.006 0.000 2.759 265 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 265 T C 1.470 176.170 174.700 -0.000 0.000 1.042 265 T CA 2.047 64.150 62.100 0.006 0.000 1.140 265 T CB -0.427 68.451 68.868 0.018 0.000 0.864 265 T HN 0.767 nan 8.240 nan 0.000 0.455 266 T N -0.304 114.245 114.554 -0.008 0.000 2.767 266 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 266 T C 0.492 175.181 174.700 -0.017 0.000 0.973 266 T CA -0.110 61.984 62.100 -0.010 0.000 0.996 266 T CB 1.125 69.985 68.868 -0.013 0.000 0.927 266 T HN 0.741 nan 8.240 nan 0.000 0.456 267 G N 2.197 110.993 108.800 -0.007 0.000 2.829 267 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.628 267 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.628 267 G C -0.141 174.765 174.900 0.011 0.000 1.412 267 G CA -0.383 44.720 45.100 0.005 0.000 0.864 267 G HN 0.810 nan 8.290 nan 0.000 0.544 268 Q N 0.069 119.895 119.800 0.043 0.000 2.480 268 Q HA 0.171 4.511 4.340 -0.000 0.000 0.580 268 Q C 2.528 178.517 176.000 -0.020 0.000 1.058 268 Q CA 1.104 56.926 55.803 0.031 0.000 0.593 268 Q CB -0.280 28.506 28.738 0.080 0.000 4.374 268 Q HN 0.566 nan 8.270 nan 0.000 0.282 269 K N -0.493 119.907 120.400 -0.001 0.000 2.155 269 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 269 K C 0.201 176.648 176.600 -0.255 0.000 1.052 269 K CA 1.018 57.247 56.287 -0.098 0.000 0.948 269 K CB -0.035 32.473 32.500 0.014 0.000 0.728 269 K HN 0.298 nan 8.250 nan 0.000 0.448 270 H N -1.565 117.569 119.070 0.107 0.000 2.679 270 H HA 0.288 4.844 4.556 -0.000 0.000 0.360 270 H C -1.301 174.130 175.328 0.171 0.000 1.105 270 H CA -0.968 55.185 56.048 0.175 0.000 1.196 270 H CB 1.583 31.570 29.762 0.375 0.000 1.636 270 H HN -0.298 nan 8.280 nan 0.000 0.531 271 V N 4.193 124.142 119.914 0.059 0.000 2.403 271 V HA 0.133 4.253 4.120 -0.000 0.000 0.265 271 V C -0.554 175.366 176.094 -0.291 0.000 1.034 271 V CA 0.519 62.773 62.300 -0.077 0.000 1.036 271 V CB -1.519 30.220 31.823 -0.139 0.000 1.032 271 V HN 0.486 nan 8.190 nan 0.000 0.478 272 F N 4.230 124.207 119.950 0.044 0.000 2.631 272 F HA 0.605 5.132 4.527 -0.000 0.000 0.308 272 F C -2.282 173.530 175.800 0.020 0.000 1.097 272 F CA -2.109 55.909 58.000 0.031 0.000 0.952 272 F CB 1.999 41.019 39.000 0.034 0.000 1.307 272 F HN 0.293 nan 8.300 nan 0.000 0.450 273 P HA 0.415 nan 4.420 nan 0.000 0.272 273 P C -0.925 176.446 177.300 0.117 0.000 1.223 273 P CA -0.383 62.798 63.100 0.135 0.000 0.784 273 P CB 0.581 32.347 31.700 0.110 0.000 0.923 274 A N 1.815 124.674 122.820 0.066 0.000 2.327 274 A HA 0.243 4.563 4.320 -0.000 0.000 0.255 274 A C 0.271 177.874 177.584 0.032 0.000 1.099 274 A CA -0.280 51.783 52.037 0.043 0.000 0.801 274 A CB -0.806 18.203 19.000 0.014 0.000 1.062 274 A HN 0.686 nan 8.150 nan 0.000 0.496 275 N N -0.596 118.118 118.700 0.024 0.000 2.688 275 N HA -0.166 4.574 4.740 -0.000 0.000 0.258 275 N C -0.526 174.989 175.510 0.008 0.000 1.016 275 N CA 1.887 54.947 53.050 0.017 0.000 0.747 275 N CB -0.890 37.608 38.487 0.018 0.000 0.895 275 N HN 0.748 nan 8.380 nan 0.000 0.543 276 K N -1.314 119.081 120.400 -0.008 0.000 2.578 276 K HA 0.551 4.871 4.320 -0.000 0.000 0.287 276 K C -0.280 176.267 176.600 -0.088 0.000 1.010 276 K CA -0.488 55.781 56.287 -0.030 0.000 0.889 276 K CB 1.173 33.670 32.500 -0.006 0.000 1.514 276 K HN 0.101 nan 8.250 nan 0.000 0.424 277 G N 2.475 111.210 108.800 -0.109 0.000 2.588 277 G HA2 0.082 4.042 3.960 -0.000 0.000 0.297 277 G HA3 0.082 4.042 3.960 -0.000 0.000 0.297 277 G C 0.117 174.804 174.900 -0.355 0.000 0.874 277 G CA 0.179 45.176 45.100 -0.171 0.000 1.607 277 G HN 0.651 nan 8.290 nan 0.000 0.486 278 E N 2.137 122.052 120.200 -0.474 0.000 3.686 278 E HA 0.698 5.048 4.350 -0.000 0.000 0.357 278 E C 0.508 176.504 176.600 -1.006 0.000 0.562 278 E CA -0.644 55.125 56.400 -1.051 0.000 2.008 278 E CB 0.873 30.198 29.700 -0.626 0.000 2.161 278 E HN 0.386 nan 8.360 nan 0.000 0.464 279 G N 0.979 109.411 108.800 -0.613 0.000 2.608 279 G HA2 0.351 4.311 3.960 -0.000 0.000 0.285 279 G HA3 0.351 4.311 3.960 -0.000 0.000 0.285 279 G C -1.197 173.745 174.900 0.070 0.000 1.407 279 G CA -0.539 44.353 45.100 -0.347 0.000 1.276 279 G HN 0.461 nan 8.290 nan 0.000 0.587 280 N N -0.160 118.576 118.700 0.060 0.000 3.040 280 N HA 0.558 5.298 4.740 -0.000 0.000 0.339 280 N C 0.339 175.986 175.510 0.228 0.000 1.387 280 N CA -0.327 52.822 53.050 0.165 0.000 0.745 280 N CB -0.045 38.484 38.487 0.069 0.000 1.237 280 N HN 0.751 nan 8.380 nan 0.000 0.565 281 V N -1.164 118.824 119.914 0.123 0.000 2.521 281 V HA 0.183 4.303 4.120 -0.000 0.000 0.286 281 V C 1.220 177.369 176.094 0.092 0.000 1.034 281 V CA -0.177 62.185 62.300 0.104 0.000 1.045 281 V CB -0.540 31.316 31.823 0.055 0.000 0.974 281 V HN 0.989 nan 8.190 nan 0.000 0.480 282 K N 1.303 121.765 120.400 0.103 0.000 3.377 282 K HA -0.250 4.070 4.320 -0.000 0.000 0.314 282 K C -0.021 176.576 176.600 -0.004 0.000 1.246 282 K CA 1.576 57.894 56.287 0.053 0.000 0.961 282 K CB -1.932 30.589 32.500 0.034 0.000 1.233 282 K HN 0.935 nan 8.250 nan 0.000 0.428 283 V N -0.957 118.943 119.914 -0.023 0.000 3.536 283 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 283 V C -1.259 174.747 176.094 -0.146 0.000 1.591 283 V CA -0.214 62.031 62.300 -0.091 0.000 0.938 283 V CB 1.337 33.096 31.823 -0.106 0.000 1.039 283 V HN 0.456 nan 8.190 nan 0.000 0.483 284 A N 1.408 124.139 122.820 -0.148 0.000 2.306 284 A HA 0.713 5.033 4.320 -0.000 0.000 0.314 284 A C -0.367 177.146 177.584 -0.119 0.000 1.164 284 A CA -0.291 51.629 52.037 -0.194 0.000 0.822 284 A CB 0.895 19.775 19.000 -0.201 0.000 1.130 284 A HN 0.658 nan 8.150 nan 0.000 0.496 285 K N 0.456 120.779 120.400 -0.129 0.000 2.090 285 K HA 0.340 4.660 4.320 -0.000 0.000 0.250 285 K C -1.304 175.268 176.600 -0.047 0.000 1.004 285 K CA -0.364 55.894 56.287 -0.048 0.000 0.919 285 K CB 0.735 33.230 32.500 -0.007 0.000 1.045 285 K HN 0.741 nan 8.250 nan 0.000 0.471 286 D N 1.020 121.420 120.400 -0.001 0.000 2.505 286 D HA 0.291 4.931 4.640 -0.000 0.000 0.249 286 D C -1.486 174.833 176.300 0.032 0.000 1.082 286 D CA -0.552 53.455 54.000 0.011 0.000 0.839 286 D CB 0.909 41.727 40.800 0.030 0.000 1.317 286 D HN 0.316 nan 8.370 nan 0.000 0.497 287 N N 2.683 121.402 118.700 0.032 0.000 2.479 287 N HA 0.441 5.181 4.740 -0.000 0.000 0.261 287 N C -1.041 174.503 175.510 0.056 0.000 0.979 287 N CA -0.444 52.637 53.050 0.051 0.000 0.930 287 N CB 1.687 40.202 38.487 0.046 0.000 1.172 287 N HN 0.337 nan 8.380 nan 0.000 0.499 288 V N 0.039 119.998 119.914 0.076 0.000 3.078 288 V HA 0.635 4.755 4.120 -0.000 0.000 0.311 288 V C -0.354 175.807 176.094 0.112 0.000 1.138 288 V CA -1.022 61.327 62.300 0.081 0.000 1.007 288 V CB 1.995 33.862 31.823 0.073 0.000 1.045 288 V HN 0.354 nan 8.190 nan 0.000 0.432 289 I N 2.971 123.609 120.570 0.113 0.000 2.662 289 I HA 0.805 4.975 4.170 -0.000 0.000 0.291 289 I C 1.265 177.450 176.117 0.113 0.000 1.046 289 I CA 1.795 63.177 61.300 0.137 0.000 1.361 289 I CB 1.264 39.346 38.000 0.137 0.000 1.429 289 I HN 1.528 nan 8.210 nan 0.000 0.558 290 G N 5.724 114.594 108.800 0.116 0.000 2.527 290 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 290 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 290 G C -0.098 174.875 174.900 0.123 0.000 1.177 290 G CA 0.001 45.149 45.100 0.081 0.000 0.695 290 G HN 0.526 nan 8.290 nan 0.000 0.517 291 L N 2.545 123.844 121.223 0.126 0.000 2.272 291 L HA 0.605 4.945 4.340 -0.000 0.000 0.284 291 L C 0.348 177.322 176.870 0.175 0.000 1.045 291 L CA -0.668 54.240 54.840 0.115 0.000 0.842 291 L CB -0.444 41.653 42.059 0.062 0.000 1.224 291 L HN 0.417 nan 8.230 nan 0.000 0.430 292 F N 2.175 122.178 119.950 0.089 0.000 2.399 292 F HA 0.618 5.145 4.527 -0.000 0.000 0.328 292 F C 0.186 176.057 175.800 0.118 0.000 1.084 292 F CA -1.167 56.895 58.000 0.102 0.000 1.053 292 F CB 0.947 40.005 39.000 0.097 0.000 1.209 292 F HN 0.360 nan 8.300 nan 0.000 0.502 293 M N 4.941 124.598 119.600 0.095 0.000 2.211 293 M HA 0.158 4.638 4.480 -0.000 0.000 0.356 293 M C -0.681 175.647 176.300 0.047 0.000 1.216 293 M CA 0.122 55.422 55.300 -0.001 0.000 1.134 293 M CB 0.566 33.208 32.600 0.070 0.000 1.564 293 M HN 1.131 nan 8.290 nan 0.000 0.463 294 H N 3.980 122.953 119.070 -0.161 0.000 5.120 294 H HA 0.358 4.914 4.556 -0.000 0.000 0.090 294 H C -0.586 174.720 175.328 -0.037 0.000 1.292 294 H CA -0.405 55.600 56.048 -0.073 0.000 0.528 294 H CB 1.070 30.728 29.762 -0.174 0.000 1.593 294 H HN 0.567 nan 8.280 nan 0.000 0.138 295 R N 1.521 121.760 120.500 -0.435 0.000 2.254 295 R HA 0.275 4.615 4.340 -0.000 0.000 0.318 295 R C -0.290 175.936 176.300 -0.124 0.000 1.031 295 R CA -0.101 55.818 56.100 -0.301 0.000 0.905 295 R CB 1.527 31.639 30.300 -0.313 0.000 1.050 295 R HN 0.247 nan 8.270 nan 0.000 0.456 296 S N 1.078 116.728 115.700 -0.084 0.000 2.592 296 S HA 0.355 4.825 4.470 -0.000 0.000 0.256 296 S C -0.075 174.498 174.600 -0.045 0.000 1.369 296 S CA -0.140 58.035 58.200 -0.042 0.000 0.984 296 S CB 0.582 63.775 63.200 -0.011 0.000 0.919 296 S HN 0.685 nan 8.310 nan 0.000 0.576 297 A N 0.666 123.472 122.820 -0.023 0.000 2.305 297 A HA 0.581 4.901 4.320 -0.000 0.000 0.322 297 A C -0.431 177.112 177.584 -0.069 0.000 1.187 297 A CA -0.662 51.344 52.037 -0.052 0.000 0.825 297 A CB 0.550 19.532 19.000 -0.031 0.000 1.164 297 A HN 0.612 nan 8.150 nan 0.000 0.498 298 V N 2.541 122.316 119.914 -0.232 0.000 2.611 298 V HA 0.260 4.380 4.120 -0.000 0.000 0.286 298 V C 1.174 176.628 176.094 -1.067 0.000 1.118 298 V CA -0.029 61.938 62.300 -0.555 0.000 1.334 298 V CB 0.235 31.868 31.823 -0.318 0.000 1.555 298 V HN 1.092 nan 8.190 nan 0.000 0.594 299 G N 1.973 110.217 108.800 -0.927 0.000 2.641 299 G HA2 0.110 4.070 3.960 -0.000 0.000 0.278 299 G HA3 0.110 4.070 3.960 -0.000 0.000 0.278 299 G C 0.631 175.187 174.900 -0.573 0.000 0.655 299 G CA 0.511 45.300 45.100 -0.518 0.000 2.105 299 G HN 0.654 nan 8.290 nan 0.000 0.558 300 T N -1.625 112.589 114.554 -0.566 0.000 2.832 300 T HA 0.475 4.825 4.350 -0.000 0.000 0.313 300 T C 0.281 174.928 174.700 -0.088 0.000 1.035 300 T CA -0.738 61.223 62.100 -0.232 0.000 0.950 300 T CB 1.837 70.598 68.868 -0.179 0.000 0.984 300 T HN 0.325 nan 8.240 nan 0.000 0.486 301 V N 2.280 122.180 119.914 -0.023 0.000 3.799 301 V HA 0.161 4.281 4.120 -0.000 0.000 0.274 301 V C 0.973 177.075 176.094 0.013 0.000 1.719 301 V CA 0.561 62.875 62.300 0.024 0.000 1.171 301 V CB 0.065 31.946 31.823 0.097 0.000 0.963 301 V HN 0.848 nan 8.190 nan 0.000 0.383 302 K N -0.347 120.051 120.400 -0.004 0.000 2.386 302 K HA 0.292 4.612 4.320 -0.000 0.000 0.237 302 K C 1.761 178.349 176.600 -0.020 0.000 1.122 302 K CA 0.612 56.890 56.287 -0.015 0.000 0.838 302 K CB -0.482 32.008 32.500 -0.018 0.000 1.364 302 K HN 0.131 nan 8.250 nan 0.000 0.440 303 L N 2.150 123.355 121.223 -0.029 0.000 2.051 303 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 303 L C 2.368 179.224 176.870 -0.022 0.000 1.076 303 L CA 1.915 56.729 54.840 -0.043 0.000 0.758 303 L CB -0.243 41.787 42.059 -0.050 0.000 0.890 303 L HN 0.228 nan 8.230 nan 0.000 0.433 304 R N -1.401 119.101 120.500 0.003 0.000 2.075 304 R HA 0.136 4.476 4.340 -0.000 0.000 0.220 304 R C 0.015 176.384 176.300 0.114 0.000 1.118 304 R CA 0.806 56.931 56.100 0.042 0.000 0.986 304 R CB -0.208 30.100 30.300 0.013 0.000 0.884 304 R HN 0.309 nan 8.270 nan 0.000 0.439 305 D N -0.180 120.265 120.400 0.075 0.000 2.269 305 D HA 0.494 5.134 4.640 -0.000 0.000 0.244 305 D C -1.494 174.846 176.300 0.067 0.000 0.992 305 D CA -0.421 53.634 54.000 0.092 0.000 0.894 305 D CB 2.112 42.949 40.800 0.061 0.000 1.248 305 D HN -0.179 nan 8.370 nan 0.000 0.468 306 L N 1.272 122.551 121.223 0.093 0.000 3.055 306 L HA 0.557 4.897 4.340 -0.000 0.000 0.261 306 L C -1.838 175.133 176.870 0.168 0.000 0.939 306 L CA -0.462 54.453 54.840 0.126 0.000 1.091 306 L CB 1.071 43.213 42.059 0.139 0.000 1.690 306 L HN 0.476 nan 8.230 nan 0.000 0.520 307 A N 5.307 128.125 122.820 -0.003 0.000 2.252 307 A HA 0.739 5.059 4.320 -0.000 0.000 0.309 307 A C -0.986 176.600 177.584 0.003 0.000 1.285 307 A CA -0.439 51.541 52.037 -0.096 0.000 0.900 307 A CB 0.097 18.792 19.000 -0.509 0.000 1.157 307 A HN 0.615 nan 8.150 nan 0.000 0.536 308 L N 1.694 122.902 121.223 -0.024 0.000 2.309 308 L HA 0.801 5.141 4.340 -0.000 0.000 0.282 308 L C 0.138 177.020 176.870 0.020 0.000 1.036 308 L CA -0.932 53.901 54.840 -0.011 0.000 0.806 308 L CB 0.373 42.335 42.059 -0.162 0.000 1.220 308 L HN 0.820 nan 8.230 nan 0.000 0.429 309 E N 1.603 121.838 120.200 0.057 0.000 2.343 309 E HA 0.357 4.707 4.350 -0.000 0.000 0.288 309 E C -0.071 176.572 176.600 0.071 0.000 0.907 309 E CA -0.869 55.571 56.400 0.066 0.000 0.792 309 E CB 1.836 31.601 29.700 0.107 0.000 1.275 309 E HN 0.481 nan 8.360 nan 0.000 0.402 310 R N 2.710 123.256 120.500 0.077 0.000 2.073 310 R HA 0.131 4.471 4.340 -0.000 0.000 0.229 310 R C -0.044 176.296 176.300 0.066 0.000 1.120 310 R CA 1.885 58.049 56.100 0.107 0.000 0.967 310 R CB -0.070 30.334 30.300 0.172 0.000 0.862 310 R HN 0.664 nan 8.270 nan 0.000 0.436 311 A N 0.129 122.981 122.820 0.052 0.000 2.534 311 A HA 0.502 4.822 4.320 -0.000 0.000 0.300 311 A C -1.048 176.551 177.584 0.025 0.000 1.223 311 A CA -0.783 51.275 52.037 0.035 0.000 0.666 311 A CB 0.628 19.646 19.000 0.030 0.000 1.316 311 A HN 0.370 nan 8.150 nan 0.000 0.468 312 R N 0.430 120.934 120.500 0.007 0.000 2.863 312 R HA 0.353 4.693 4.340 -0.000 0.000 0.273 312 R C 0.500 176.798 176.300 -0.002 0.000 1.057 312 R CA -0.313 55.779 56.100 -0.014 0.000 1.191 312 R CB 0.287 30.568 30.300 -0.031 0.000 1.104 312 R HN 0.731 nan 8.270 nan 0.000 0.519 313 R N 0.820 121.313 120.500 -0.011 0.000 2.486 313 R HA -0.085 4.255 4.340 -0.000 0.000 0.304 313 R C -0.728 175.582 176.300 0.016 0.000 0.913 313 R CA 0.711 56.811 56.100 0.001 0.000 1.124 313 R CB 0.022 30.320 30.300 -0.003 0.000 0.891 313 R HN 0.729 nan 8.270 nan 0.000 0.410 314 A N 4.979 127.815 122.820 0.027 0.000 2.484 314 A HA 0.014 4.334 4.320 -0.000 0.000 0.268 314 A C 0.026 177.658 177.584 0.079 0.000 1.114 314 A CA -0.145 51.924 52.037 0.054 0.000 0.780 314 A CB -0.371 18.662 19.000 0.055 0.000 1.061 314 A HN 0.901 nan 8.150 nan 0.000 0.505 315 N N 2.003 120.750 118.700 0.079 0.000 2.868 315 N HA 0.319 5.059 4.740 -0.000 0.000 0.252 315 N C -0.948 174.631 175.510 0.114 0.000 1.130 315 N CA -0.339 52.757 53.050 0.077 0.000 1.026 315 N CB 0.243 38.750 38.487 0.033 0.000 1.335 315 N HN 0.432 nan 8.380 nan 0.000 0.516 316 F N 1.795 121.747 119.950 0.004 0.000 2.404 316 F HA 0.197 4.724 4.527 -0.000 0.000 0.359 316 F C 0.271 176.077 175.800 0.011 0.000 1.134 316 F CA -0.671 57.333 58.000 0.006 0.000 1.160 316 F CB 0.741 39.745 39.000 0.006 0.000 1.186 316 F HN 0.430 nan 8.300 nan 0.000 0.526 317 Q N 5.326 124.878 119.800 -0.414 0.000 2.322 317 Q HA 0.602 4.942 4.340 -0.000 0.000 0.256 317 Q C -1.186 174.491 176.000 -0.538 0.000 0.960 317 Q CA -0.710 54.896 55.803 -0.327 0.000 0.934 317 Q CB 1.127 29.752 28.738 -0.189 0.000 1.200 317 Q HN 0.787 nan 8.270 nan 0.000 0.435 318 A N 4.257 126.888 122.820 -0.315 0.000 2.258 318 A HA 0.270 4.590 4.320 -0.000 0.000 0.316 318 A C -0.334 177.214 177.584 -0.059 0.000 1.279 318 A CA -0.646 51.269 52.037 -0.204 0.000 0.876 318 A CB 0.607 19.620 19.000 0.023 0.000 1.170 318 A HN 0.844 nan 8.150 nan 0.000 0.520 319 D N 1.591 121.961 120.400 -0.051 0.000 2.340 319 D HA 0.007 4.647 4.640 -0.000 0.000 0.220 319 D C 0.109 176.450 176.300 0.068 0.000 1.039 319 D CA 0.875 54.886 54.000 0.018 0.000 0.866 319 D CB 0.458 41.264 40.800 0.009 0.000 0.913 319 D HN 0.709 nan 8.370 nan 0.000 0.523 320 Q N 0.717 120.545 119.800 0.048 0.000 2.901 320 Q HA 0.383 4.723 4.340 -0.000 0.000 0.265 320 Q C -0.615 175.426 176.000 0.069 0.000 1.263 320 Q CA -0.127 55.709 55.803 0.054 0.000 1.088 320 Q CB 0.710 29.468 28.738 0.033 0.000 1.339 320 Q HN 0.081 nan 8.270 nan 0.000 0.546 321 I N -0.166 120.466 120.570 0.104 0.000 2.785 321 I HA 0.154 4.324 4.170 -0.000 0.000 0.302 321 I C 0.859 177.071 176.117 0.158 0.000 1.069 321 I CA -0.624 60.736 61.300 0.099 0.000 1.045 321 I CB 1.542 39.593 38.000 0.085 0.000 1.236 321 I HN 0.247 nan 8.210 nan 0.000 0.429 322 I N 3.609 124.249 120.570 0.116 0.000 2.381 322 I HA -0.286 3.884 4.170 -0.000 0.000 0.255 322 I C 1.873 178.138 176.117 0.247 0.000 1.140 322 I CA 2.252 63.647 61.300 0.159 0.000 1.404 322 I CB 0.037 38.087 38.000 0.082 0.000 1.075 322 I HN 0.735 nan 8.210 nan 0.000 0.433 323 A N -1.672 121.239 122.820 0.151 0.000 2.259 323 A HA 0.143 4.463 4.320 -0.000 0.000 0.213 323 A C 1.998 179.606 177.584 0.040 0.000 1.209 323 A CA 0.059 52.138 52.037 0.070 0.000 0.910 323 A CB -0.100 18.908 19.000 0.013 0.000 0.946 323 A HN 0.210 nan 8.150 nan 0.000 0.497 324 K N -0.570 119.891 120.400 0.103 0.000 2.243 324 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 324 K C 1.561 178.225 176.600 0.107 0.000 1.051 324 K CA 1.332 57.678 56.287 0.098 0.000 0.970 324 K CB -0.445 32.118 32.500 0.106 0.000 0.755 324 K HN 0.758 nan 8.250 nan 0.000 0.465 325 Y N -1.273 119.042 120.300 0.025 0.000 2.220 325 Y HA 0.089 4.639 4.550 -0.000 0.000 0.291 325 Y C 1.913 177.824 175.900 0.018 0.000 1.129 325 Y CA 0.917 59.027 58.100 0.018 0.000 1.161 325 Y CB -0.796 37.671 38.460 0.012 0.000 0.997 325 Y HN -0.076 nan 8.280 nan 0.000 0.522 326 A N 1.055 123.302 122.820 -0.955 0.000 1.930 326 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 326 A C 2.217 179.628 177.584 -0.288 0.000 1.176 326 A CA 1.602 53.195 52.037 -0.739 0.000 0.632 326 A CB -0.766 17.725 19.000 -0.847 0.000 0.819 326 A HN 0.586 nan 8.150 nan 0.000 0.445 327 M N -1.500 117.988 119.600 -0.187 0.000 2.319 327 M HA 0.083 4.563 4.480 -0.000 0.000 0.265 327 M C 1.664 177.951 176.300 -0.020 0.000 1.068 327 M CA 1.116 56.382 55.300 -0.057 0.000 1.118 327 M CB -0.056 32.556 32.600 0.021 0.000 1.395 327 M HN 0.636 nan 8.290 nan 0.000 0.435 328 G N -0.648 108.140 108.800 -0.020 0.000 2.205 328 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 328 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 328 G C 0.175 175.088 174.900 0.021 0.000 0.980 328 G CA 0.043 45.142 45.100 -0.002 0.000 0.632 328 G HN 0.558 nan 8.290 nan 0.000 0.533 329 H N 1.736 120.789 119.070 -0.028 0.000 3.125 329 H HA 0.343 4.899 4.556 -0.000 0.000 0.310 329 H C 1.248 176.570 175.328 -0.010 0.000 0.980 329 H CA 1.470 57.507 56.048 -0.018 0.000 1.422 329 H CB 0.470 30.222 29.762 -0.017 0.000 1.432 329 H HN 0.456 nan 8.280 nan 0.000 0.577 330 G N 1.849 110.693 108.800 0.073 0.000 2.507 330 G HA2 0.379 4.339 3.960 -0.000 0.000 0.271 330 G HA3 0.379 4.339 3.960 -0.000 0.000 0.271 330 G C 0.419 175.389 174.900 0.116 0.000 1.189 330 G CA -0.084 45.051 45.100 0.058 0.000 0.859 330 G HN 0.666 nan 8.290 nan 0.000 0.542 331 G N 0.396 109.227 108.800 0.053 0.000 4.912 331 G HA2 0.370 4.330 3.960 -0.000 0.000 0.307 331 G HA3 0.370 4.330 3.960 -0.000 0.000 0.307 331 G C -0.091 174.828 174.900 0.031 0.000 1.381 331 G CA -0.451 44.684 45.100 0.058 0.000 1.057 331 G HN 0.559 nan 8.290 nan 0.000 0.593 332 L N 1.244 122.479 121.223 0.020 0.000 2.617 332 L HA 0.337 4.677 4.340 -0.000 0.000 0.282 332 L C 0.768 177.667 176.870 0.048 0.000 1.174 332 L CA -0.168 54.678 54.840 0.011 0.000 1.016 332 L CB -0.204 41.854 42.059 -0.001 0.000 1.337 332 L HN 0.264 nan 8.230 nan 0.000 0.460 333 R N 6.433 126.985 120.500 0.086 0.000 2.215 333 R HA 0.440 4.780 4.340 -0.000 0.000 0.336 333 R C -2.414 173.942 176.300 0.094 0.000 0.996 333 R CA -1.922 54.237 56.100 0.098 0.000 0.847 333 R CB 0.876 31.253 30.300 0.128 0.000 1.127 333 R HN 0.359 nan 8.270 nan 0.000 0.465 334 P HA -0.049 nan 4.420 nan 0.000 0.260 334 P C -1.305 176.018 177.300 0.038 0.000 1.207 334 P CA 0.588 63.715 63.100 0.045 0.000 0.780 334 P CB 0.483 32.201 31.700 0.031 0.000 0.789 335 E N 2.585 122.808 120.200 0.039 0.000 2.149 335 E HA 0.372 4.722 4.350 -0.000 0.000 0.255 335 E C -0.110 176.492 176.600 0.004 0.000 0.888 335 E CA -0.975 55.433 56.400 0.014 0.000 0.742 335 E CB 1.224 30.926 29.700 0.004 0.000 1.164 335 E HN 0.307 nan 8.360 nan 0.000 0.422 336 A N 3.166 125.984 122.820 -0.004 0.000 2.899 336 A HA 0.186 4.506 4.320 -0.000 0.000 0.290 336 A C 0.725 178.298 177.584 -0.020 0.000 1.768 336 A CA 0.244 52.275 52.037 -0.010 0.000 1.304 336 A CB -0.689 18.303 19.000 -0.014 0.000 0.990 336 A HN 0.634 nan 8.150 nan 0.000 0.596 337 A N 2.270 125.086 122.820 -0.008 0.000 2.445 337 A HA 0.601 4.920 4.320 -0.000 0.000 0.242 337 A C 1.319 178.900 177.584 -0.006 0.000 1.075 337 A CA 0.626 52.659 52.037 -0.006 0.000 0.777 337 A CB -0.340 18.669 19.000 0.014 0.000 1.013 337 A HN 2.734 nan 8.150 nan 0.000 0.493 338 G N -0.296 108.497 108.800 -0.011 0.000 2.877 338 G HA2 0.397 4.357 3.960 -0.000 0.000 0.279 338 G HA3 0.397 4.357 3.960 -0.000 0.000 0.279 338 G C 0.128 174.984 174.900 -0.072 0.000 1.431 338 G CA -0.026 45.060 45.100 -0.024 0.000 0.883 338 G HN 2.404 nan 8.290 nan 0.000 0.547 339 A N -1.778 120.967 122.820 -0.124 0.000 2.726 339 A HA 1.085 5.405 4.320 -0.000 0.000 0.248 339 A C 0.005 177.474 177.584 -0.192 0.000 1.249 339 A CA 0.383 52.310 52.037 -0.184 0.000 0.846 339 A CB 1.712 20.543 19.000 -0.282 0.000 1.391 339 A HN 2.546 nan 8.150 nan 0.000 0.497 340 V N -0.057 119.698 119.914 -0.265 0.000 2.770 340 V HA 0.557 4.677 4.120 -0.000 0.000 0.280 340 V C -1.932 173.945 176.094 -0.361 0.000 1.189 340 V CA -0.235 61.923 62.300 -0.237 0.000 0.932 340 V CB 1.007 32.759 31.823 -0.118 0.000 1.065 340 V HN 1.292 nan 8.190 nan 0.000 0.462 341 V N 5.939 125.620 119.914 -0.388 0.000 3.087 341 V HA 0.668 4.788 4.120 -0.000 0.000 0.306 341 V C -0.697 175.203 176.094 -0.324 0.000 1.187 341 V CA -0.843 61.195 62.300 -0.437 0.000 0.999 341 V CB 2.038 33.748 31.823 -0.188 0.000 1.049 341 V HN 0.769 nan 8.190 nan 0.000 0.431 342 F N 0.770 120.769 119.950 0.083 0.000 2.421 342 F HA 0.692 5.219 4.527 -0.000 0.000 0.337 342 F C 0.993 176.829 175.800 0.060 0.000 1.105 342 F CA -0.775 57.257 58.000 0.054 0.000 1.049 342 F CB 1.191 40.184 39.000 -0.011 0.000 1.139 342 F HN 0.324 nan 8.300 nan 0.000 0.479 343 K N 0.981 121.496 120.400 0.191 0.000 2.098 343 K HA 0.173 4.493 4.320 -0.000 0.000 0.203 343 K C -0.162 176.464 176.600 0.044 0.000 1.051 343 K CA 0.666 57.003 56.287 0.082 0.000 0.957 343 K CB 0.184 32.678 32.500 -0.009 0.000 0.738 343 K HN 0.425 nan 8.250 nan 0.000 0.447 344 V N 1.846 121.772 119.914 0.021 0.000 2.540 344 V HA 0.209 4.329 4.120 -0.000 0.000 0.302 344 V C -0.216 175.834 176.094 -0.073 0.000 1.035 344 V CA -1.095 61.159 62.300 -0.077 0.000 0.873 344 V CB 1.818 33.507 31.823 -0.223 0.000 0.992 344 V HN 0.094 nan 8.190 nan 0.000 0.428 345 E N 0.000 120.109 120.200 -0.152 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.178 56.400 -0.371 0.000 0.976 345 E CB 0.000 29.453 29.700 -0.411 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440