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 2xch_1_A DATA FIRST_RESID 73 DATA SEQUENCE QPRKKRPEDF KFGKILGEGS FSTVVLAREL ATSREYAIKI LEKRHIIKEN DATA SEQUENCE KVPYVTRERD VMSRLDHPFF VKLYFTFQDD EKLYFGLSYA KNGELLKYIR DATA SEQUENCE KIGSFDETCT RFYTAEIVSA LEYLHGKGII HRDLKPENIL LNEDMHIQIT DATA SEQUENCE DFGTAKVLSX XXXXXXXNXF VGTAQYVSPE LLTEKSACKS SDLWALGCII DATA SEQUENCE YQLVAGLPPF RAGNEYLIFQ KIIKLEYDFP EKFFPKARDL VEKLLVLDAT DATA SEQUENCE KRLGCEEMEG YGPLKAHPFF ESVTWENLHQ QTPPKLT 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 73 Q HA 0.000 nan 4.340 nan 0.000 0.214 73 Q C 0.000 176.020 176.000 0.033 0.000 1.003 73 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 73 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 74 P HA 0.112 nan 4.420 nan 0.000 0.267 74 P C -0.882 176.422 177.300 0.006 0.000 1.200 74 P CA -0.315 62.795 63.100 0.017 0.000 0.772 74 P CB 0.400 32.114 31.700 0.022 0.000 0.855 75 R N 1.852 122.341 120.500 -0.019 0.000 2.698 75 R HA -0.003 4.332 4.340 -0.008 0.000 0.266 75 R C 0.055 176.330 176.300 -0.041 0.000 1.026 75 R CA -0.210 55.874 56.100 -0.027 0.000 1.102 75 R CB 0.330 30.603 30.300 -0.046 0.000 0.978 75 R HN 0.241 nan 8.270 nan 0.000 0.436 76 K N 3.119 123.506 120.400 -0.022 0.000 2.484 76 K HA -0.045 4.271 4.320 -0.008 0.000 0.280 76 K C -0.244 176.269 176.600 -0.146 0.000 1.013 76 K CA 0.750 57.029 56.287 -0.013 0.000 1.029 76 K CB 0.404 32.925 32.500 0.035 0.000 0.902 76 K HN 0.396 nan 8.250 nan 0.000 0.481 77 K N 3.285 123.549 120.400 -0.227 0.000 2.149 77 K HA 0.275 4.590 4.320 -0.008 0.000 0.245 77 K C -0.027 175.981 176.600 -0.987 0.000 1.024 77 K CA -0.150 55.814 56.287 -0.539 0.000 0.899 77 K CB 0.656 32.812 32.500 -0.574 0.000 1.038 77 K HN 0.512 nan 8.250 nan 0.000 0.496 78 R N 0.416 120.312 120.500 -1.007 0.000 2.808 78 R HA 0.196 4.531 4.340 -0.008 0.000 0.272 78 R C -2.238 173.700 176.300 -0.604 0.000 0.995 78 R CA -2.059 53.508 56.100 -0.888 0.000 0.917 78 R CB 0.958 31.032 30.300 -0.376 0.000 1.217 78 R HN 0.283 nan 8.270 nan 0.000 0.471 79 P HA -0.162 nan 4.420 nan 0.000 0.217 79 P C 0.241 177.722 177.300 0.302 0.000 1.148 79 P CA 1.328 64.566 63.100 0.230 0.000 0.828 79 P CB 0.302 32.078 31.700 0.127 0.000 0.783 80 E N -0.861 119.375 120.200 0.060 0.000 2.478 80 E HA -0.104 4.241 4.350 -0.008 0.000 0.198 80 E C 1.168 177.715 176.600 -0.088 0.000 1.046 80 E CA 0.640 57.056 56.400 0.026 0.000 0.870 80 E CB -0.889 28.797 29.700 -0.023 0.000 0.818 80 E HN 0.319 nan 8.360 nan 0.000 0.527 81 D N -0.545 119.708 120.400 -0.246 0.000 2.363 81 D HA -0.016 4.619 4.640 -0.008 0.000 0.220 81 D C -0.342 175.481 176.300 -0.796 0.000 0.994 81 D CA 0.578 54.236 54.000 -0.571 0.000 0.890 81 D CB 0.130 40.412 40.800 -0.863 0.000 0.906 81 D HN 0.135 nan 8.370 nan 0.000 0.530 82 F N 0.200 120.073 119.950 -0.128 0.000 2.563 82 F HA 0.296 4.818 4.527 -0.008 0.000 0.316 82 F C 0.537 176.255 175.800 -0.136 0.000 1.076 82 F CA -1.248 56.624 58.000 -0.214 0.000 0.921 82 F CB 1.876 40.559 39.000 -0.528 0.000 1.209 82 F HN -0.499 nan 8.300 nan 0.000 0.462 83 K N 3.265 123.695 120.400 0.051 0.000 2.264 83 K HA 0.410 4.725 4.320 -0.008 0.000 0.277 83 K C -1.359 175.259 176.600 0.030 0.000 1.067 83 K CA -0.297 56.042 56.287 0.087 0.000 0.900 83 K CB 0.319 32.855 32.500 0.060 0.000 1.124 83 K HN 0.470 nan 8.250 nan 0.000 0.469 84 F N 2.114 122.153 119.950 0.148 0.000 2.429 84 F HA 0.299 4.822 4.527 -0.007 0.000 0.348 84 F C 1.347 177.190 175.800 0.072 0.000 1.109 84 F CA 0.536 58.604 58.000 0.114 0.000 1.232 84 F CB 1.426 40.494 39.000 0.114 0.000 1.157 84 F HN 0.711 nan 8.300 nan 0.000 0.564 85 G N 1.832 110.749 108.800 0.196 0.000 3.286 85 G HA2 0.347 4.303 3.960 -0.008 0.000 0.166 85 G HA3 0.347 4.303 3.960 -0.008 0.000 0.166 85 G C -0.863 174.101 174.900 0.108 0.000 1.155 85 G CA -0.878 44.290 45.100 0.113 0.000 0.871 85 G HN 0.569 nan 8.290 nan 0.000 0.637 86 K N -0.245 120.193 120.400 0.063 0.000 2.219 86 K HA 0.379 4.694 4.320 -0.008 0.000 0.258 86 K C -0.500 176.140 176.600 0.066 0.000 1.008 86 K CA -0.355 55.968 56.287 0.060 0.000 0.928 86 K CB 1.306 33.835 32.500 0.049 0.000 0.983 86 K HN 0.234 nan 8.250 nan 0.000 0.484 87 I N 3.240 123.847 120.570 0.061 0.000 2.471 87 I HA -0.062 4.104 4.170 -0.008 0.000 0.286 87 I C 1.102 177.258 176.117 0.064 0.000 1.079 87 I CA -0.200 61.135 61.300 0.059 0.000 1.398 87 I CB 0.591 38.615 38.000 0.040 0.000 1.403 87 I HN 0.610 nan 8.210 nan 0.000 0.530 88 L N 5.902 127.171 121.223 0.078 0.000 2.298 88 L HA 0.320 4.656 4.340 -0.008 0.000 0.209 88 L C 0.998 177.922 176.870 0.090 0.000 1.084 88 L CA 0.121 55.023 54.840 0.103 0.000 0.816 88 L CB -0.145 42.000 42.059 0.144 0.000 0.967 88 L HN 0.753 nan 8.230 nan 0.000 0.460 89 G N -0.346 108.498 108.800 0.073 0.000 2.667 89 G HA2 0.462 4.417 3.960 -0.008 0.000 0.294 89 G HA3 0.462 4.417 3.960 -0.008 0.000 0.294 89 G C -1.594 173.329 174.900 0.038 0.000 1.467 89 G CA -0.453 44.683 45.100 0.059 0.000 0.852 89 G HN -0.062 nan 8.290 nan 0.000 0.521 90 E N 0.076 120.289 120.200 0.022 0.000 2.220 90 E HA 0.530 4.875 4.350 -0.008 0.000 0.256 90 E C 0.321 176.915 176.600 -0.009 0.000 0.881 90 E CA -0.674 55.724 56.400 -0.003 0.000 0.766 90 E CB 2.085 31.774 29.700 -0.018 0.000 1.187 90 E HN 0.663 nan 8.360 nan 0.000 0.419 91 G N 0.468 109.263 108.800 -0.010 0.000 2.557 91 G HA2 0.182 4.138 3.960 -0.008 0.000 0.302 91 G HA3 0.182 4.138 3.960 -0.008 0.000 0.302 91 G C 0.965 175.807 174.900 -0.097 0.000 1.311 91 G CA -0.390 44.701 45.100 -0.015 0.000 1.030 91 G HN 0.474 nan 8.290 nan 0.000 0.509 92 S N -1.150 114.440 115.700 -0.183 0.000 2.402 92 S HA -0.020 4.445 4.470 -0.008 0.000 0.229 92 S C 1.345 175.582 174.600 -0.605 0.000 1.021 92 S CA 1.060 58.972 58.200 -0.480 0.000 0.974 92 S CB -0.260 62.510 63.200 -0.717 0.000 0.800 92 S HN 0.399 nan 8.310 nan 0.000 0.484 93 F N 2.049 122.056 119.950 0.095 0.000 2.706 93 F HA 0.431 4.954 4.527 -0.008 0.000 0.313 93 F C 0.939 176.764 175.800 0.043 0.000 1.096 93 F CA -0.220 57.858 58.000 0.130 0.000 1.219 93 F CB 0.575 39.594 39.000 0.032 0.000 1.051 93 F HN 0.289 nan 8.300 nan 0.000 0.568 94 S N -1.383 114.374 115.700 0.096 0.000 2.588 94 S HA 0.717 5.182 4.470 -0.008 0.000 0.269 94 S C -0.779 173.808 174.600 -0.021 0.000 1.157 94 S CA -0.652 57.555 58.200 0.012 0.000 0.824 94 S CB 2.203 65.412 63.200 0.014 0.000 1.126 94 S HN -0.140 nan 8.310 nan 0.000 0.464 95 T N 1.362 115.886 114.554 -0.050 0.000 2.861 95 T HA 0.627 4.973 4.350 -0.008 0.000 0.287 95 T C -1.021 173.675 174.700 -0.006 0.000 1.003 95 T CA -0.547 61.536 62.100 -0.029 0.000 0.977 95 T CB 1.524 70.361 68.868 -0.052 0.000 0.996 95 T HN 0.680 nan 8.240 nan 0.000 0.448 96 V N 3.677 123.612 119.914 0.036 0.000 2.370 96 V HA 0.560 4.676 4.120 -0.008 0.000 0.283 96 V C -0.233 175.913 176.094 0.087 0.000 1.023 96 V CA -0.616 61.727 62.300 0.072 0.000 0.857 96 V CB 1.452 33.335 31.823 0.101 0.000 0.985 96 V HN 0.704 nan 8.190 nan 0.000 0.443 97 V N 5.604 125.589 119.914 0.119 0.000 2.680 97 V HA 0.443 4.558 4.120 -0.008 0.000 0.309 97 V C -0.283 175.876 176.094 0.109 0.000 1.052 97 V CA -0.846 61.542 62.300 0.147 0.000 0.908 97 V CB 2.017 33.997 31.823 0.262 0.000 1.001 97 V HN 0.694 nan 8.190 nan 0.000 0.431 98 L N 4.348 125.584 121.223 0.022 0.000 2.360 98 L HA 0.687 5.022 4.340 -0.008 0.000 0.276 98 L C 0.267 177.098 176.870 -0.065 0.000 1.121 98 L CA 0.584 55.347 54.840 -0.127 0.000 0.845 98 L CB 0.461 42.362 42.059 -0.263 0.000 1.143 98 L HN 0.871 nan 8.230 nan 0.000 0.452 99 A N 6.098 128.851 122.820 -0.112 0.000 2.435 99 A HA 0.753 5.068 4.320 -0.008 0.000 0.304 99 A C -0.719 176.871 177.584 0.009 0.000 1.064 99 A CA -0.805 51.127 52.037 -0.175 0.000 0.727 99 A CB 1.122 19.801 19.000 -0.535 0.000 1.284 99 A HN 0.715 nan 8.150 nan 0.000 0.415 100 R N 1.360 121.892 120.500 0.053 0.000 2.343 100 R HA 0.322 4.657 4.340 -0.008 0.000 0.320 100 R C -0.574 175.831 176.300 0.175 0.000 0.956 100 R CA -0.344 55.821 56.100 0.108 0.000 0.836 100 R CB 1.087 31.406 30.300 0.032 0.000 1.151 100 R HN 0.892 nan 8.270 nan 0.000 0.450 101 E N 4.508 124.845 120.200 0.228 0.000 2.324 101 E HA -0.009 4.337 4.350 -0.008 0.000 0.271 101 E C 0.695 177.219 176.600 -0.126 0.000 1.028 101 E CA -0.124 56.235 56.400 -0.068 0.000 0.890 101 E CB 0.817 30.533 29.700 0.027 0.000 1.004 101 E HN 0.645 nan 8.360 nan 0.000 0.431 102 L N 4.124 125.213 121.223 -0.224 0.000 2.017 102 L HA -0.195 4.140 4.340 -0.008 0.000 0.208 102 L C 2.371 179.169 176.870 -0.119 0.000 1.073 102 L CA 1.391 56.146 54.840 -0.141 0.000 0.745 102 L CB -0.521 41.447 42.059 -0.152 0.000 0.894 102 L HN 0.680 nan 8.230 nan 0.000 0.432 103 A N -0.407 122.318 122.820 -0.158 0.000 2.076 103 A HA -0.188 4.128 4.320 -0.008 0.000 0.220 103 A C 2.192 179.734 177.584 -0.071 0.000 1.160 103 A CA 2.296 54.264 52.037 -0.115 0.000 0.653 103 A CB -0.629 18.286 19.000 -0.141 0.000 0.801 103 A HN 0.589 nan 8.150 nan 0.000 0.455 104 T N -7.781 106.739 114.554 -0.056 0.000 2.966 104 T HA 0.292 4.638 4.350 -0.008 0.000 0.254 104 T C 0.810 175.503 174.700 -0.011 0.000 0.961 104 T CA 1.176 63.264 62.100 -0.019 0.000 0.915 104 T CB 0.312 69.188 68.868 0.014 0.000 1.186 104 T HN 0.937 nan 8.240 nan 0.000 0.505 105 S N 0.462 116.154 115.700 -0.014 0.000 2.929 105 S HA -0.181 4.285 4.470 -0.008 0.000 0.271 105 S C 0.263 174.858 174.600 -0.009 0.000 1.295 105 S CA 0.471 58.667 58.200 -0.007 0.000 1.277 105 S CB -1.468 61.727 63.200 -0.008 0.000 1.557 105 S HN 0.806 nan 8.310 nan 0.000 0.666 106 R N 1.557 122.052 120.500 -0.009 0.000 2.543 106 R HA 0.310 4.646 4.340 -0.008 0.000 0.277 106 R C 0.182 176.408 176.300 -0.123 0.000 1.074 106 R CA 0.179 56.217 56.100 -0.103 0.000 1.076 106 R CB 0.383 30.587 30.300 -0.159 0.000 0.993 106 R HN 0.481 nan 8.270 nan 0.000 0.459 107 E N 2.264 122.337 120.200 -0.211 0.000 2.227 107 E HA 0.187 4.532 4.350 -0.008 0.000 0.282 107 E C -1.108 175.282 176.600 -0.351 0.000 1.015 107 E CA -0.247 56.059 56.400 -0.158 0.000 0.823 107 E CB 1.081 30.742 29.700 -0.066 0.000 1.081 107 E HN 0.364 nan 8.360 nan 0.000 0.396 108 Y N 0.006 120.325 120.300 0.031 0.000 2.536 108 Y HA 0.467 5.013 4.550 -0.007 0.000 0.347 108 Y C -0.052 175.840 175.900 -0.015 0.000 1.000 108 Y CA -1.110 57.020 58.100 0.049 0.000 1.051 108 Y CB 1.864 40.386 38.460 0.103 0.000 1.259 108 Y HN 0.528 nan 8.280 nan 0.000 0.468 109 A N 3.751 126.718 122.820 0.245 0.000 2.279 109 A HA 0.587 4.902 4.320 -0.008 0.000 0.306 109 A C -0.666 177.011 177.584 0.154 0.000 1.300 109 A CA -0.397 51.744 52.037 0.174 0.000 0.925 109 A CB -0.591 18.572 19.000 0.272 0.000 1.152 109 A HN 0.685 nan 8.150 nan 0.000 0.544 110 I N 2.761 123.401 120.570 0.117 0.000 2.312 110 I HA 0.200 4.366 4.170 -0.008 0.000 0.290 110 I C 0.395 176.575 176.117 0.106 0.000 1.008 110 I CA -0.399 60.965 61.300 0.106 0.000 1.226 110 I CB 1.430 39.516 38.000 0.143 0.000 1.371 110 I HN 0.656 nan 8.210 nan 0.000 0.468 111 K N 7.604 128.044 120.400 0.067 0.000 2.312 111 K HA 0.513 4.829 4.320 -0.008 0.000 0.287 111 K C -0.928 175.557 176.600 -0.191 0.000 1.062 111 K CA -0.239 56.045 56.287 -0.006 0.000 0.934 111 K CB 0.680 33.220 32.500 0.066 0.000 1.027 111 K HN 0.524 nan 8.250 nan 0.000 0.478 112 I N 6.005 126.442 120.570 -0.222 0.000 2.406 112 I HA 0.299 4.465 4.170 -0.008 0.000 0.290 112 I C -1.081 174.819 176.117 -0.363 0.000 0.999 112 I CA -1.055 59.993 61.300 -0.420 0.000 1.124 112 I CB 1.364 39.129 38.000 -0.390 0.000 1.289 112 I HN 0.420 nan 8.210 nan 0.000 0.441 113 L N 5.729 126.685 121.223 -0.445 0.000 2.386 113 L HA 0.425 4.760 4.340 -0.008 0.000 0.271 113 L C -0.137 176.603 176.870 -0.217 0.000 0.993 113 L CA -0.424 54.252 54.840 -0.272 0.000 0.819 113 L CB 1.878 43.761 42.059 -0.294 0.000 1.294 113 L HN 0.516 nan 8.230 nan 0.000 0.414 114 E N 2.528 122.677 120.200 -0.085 0.000 2.152 114 E HA 0.162 4.508 4.350 -0.008 0.000 0.285 114 E C 0.364 176.969 176.600 0.008 0.000 1.043 114 E CA -0.265 56.108 56.400 -0.045 0.000 0.839 114 E CB 0.888 30.583 29.700 -0.008 0.000 1.069 114 E HN 0.497 nan 8.360 nan 0.000 0.399 115 K N 3.448 123.839 120.400 -0.014 0.000 2.063 115 K HA -0.230 4.085 4.320 -0.008 0.000 0.208 115 K C 2.071 178.689 176.600 0.029 0.000 1.048 115 K CA 1.550 57.840 56.287 0.004 0.000 0.928 115 K CB -0.012 32.493 32.500 0.009 0.000 0.713 115 K HN 0.449 nan 8.250 nan 0.000 0.442 116 R N 0.198 120.725 120.500 0.045 0.000 2.073 116 R HA -0.217 4.119 4.340 -0.008 0.000 0.234 116 R C 2.314 178.672 176.300 0.096 0.000 1.134 116 R CA 1.920 58.055 56.100 0.058 0.000 0.952 116 R CB -0.296 30.036 30.300 0.054 0.000 0.850 116 R HN 0.289 nan 8.270 nan 0.000 0.433 117 H N 0.136 119.218 119.070 0.021 0.000 2.357 117 H HA -0.024 4.528 4.556 -0.008 0.000 0.301 117 H C 1.870 177.248 175.328 0.084 0.000 1.082 117 H CA 2.156 58.239 56.048 0.059 0.000 1.342 117 H CB -0.159 29.640 29.762 0.062 0.000 1.389 117 H HN 0.221 nan 8.280 nan 0.000 0.511 118 I N -0.165 120.398 120.570 -0.011 0.000 2.163 118 I HA -0.284 3.882 4.170 -0.008 0.000 0.243 118 I C 2.263 178.307 176.117 -0.122 0.000 1.085 118 I CA 1.470 62.698 61.300 -0.120 0.000 1.347 118 I CB -0.259 37.705 38.000 -0.062 0.000 1.044 118 I HN 0.287 nan 8.210 nan 0.000 0.408 119 I N 0.337 120.876 120.570 -0.051 0.000 2.142 119 I HA -0.304 3.861 4.170 -0.008 0.000 0.240 119 I C 2.514 178.605 176.117 -0.043 0.000 1.078 119 I CA 1.487 62.765 61.300 -0.036 0.000 1.343 119 I CB -0.417 37.579 38.000 -0.006 0.000 1.046 119 I HN 0.122 nan 8.210 nan 0.000 0.405 120 K N 0.469 120.852 120.400 -0.029 0.000 2.074 120 K HA -0.192 4.124 4.320 -0.008 0.000 0.209 120 K C 1.449 178.022 176.600 -0.045 0.000 1.048 120 K CA 1.259 57.538 56.287 -0.014 0.000 0.926 120 K CB -0.107 32.414 32.500 0.035 0.000 0.713 120 K HN 0.277 nan 8.250 nan 0.000 0.444 121 E N 0.479 120.609 120.200 -0.117 0.000 2.437 121 E HA 0.019 4.365 4.350 -0.008 0.000 0.189 121 E C -0.608 175.890 176.600 -0.169 0.000 1.054 121 E CA -0.007 56.320 56.400 -0.123 0.000 0.874 121 E CB -0.207 29.429 29.700 -0.106 0.000 1.011 121 E HN 0.300 nan 8.360 nan 0.000 0.474 122 N N 1.253 119.875 118.700 -0.130 0.000 2.738 122 N HA -0.161 4.574 4.740 -0.008 0.000 0.249 122 N C 0.345 175.772 175.510 -0.138 0.000 1.047 122 N CA 0.395 53.387 53.050 -0.097 0.000 0.707 122 N CB -0.404 38.053 38.487 -0.050 0.000 0.937 122 N HN -0.002 nan 8.380 nan 0.000 0.545 123 K N -0.300 119.969 120.400 -0.218 0.000 2.373 123 K HA 0.229 4.545 4.320 -0.008 0.000 0.202 123 K C 1.310 177.876 176.600 -0.058 0.000 1.025 123 K CA 0.024 56.156 56.287 -0.258 0.000 1.115 123 K CB 0.552 32.677 32.500 -0.626 0.000 0.858 123 K HN 0.159 nan 8.250 nan 0.000 0.525 124 V N 1.983 121.879 119.914 -0.029 0.000 2.282 124 V HA -0.216 3.899 4.120 -0.008 0.000 0.249 124 V C -0.830 175.283 176.094 0.033 0.000 1.057 124 V CA 1.998 64.302 62.300 0.005 0.000 1.032 124 V CB -1.259 30.565 31.823 0.002 0.000 0.645 124 V HN 0.167 nan 8.190 nan 0.000 0.447 125 P HA -0.147 nan 4.420 nan 0.000 0.216 125 P C 1.373 178.642 177.300 -0.051 0.000 1.150 125 P CA 1.556 64.646 63.100 -0.017 0.000 0.837 125 P CB -0.104 31.566 31.700 -0.049 0.000 0.786 126 Y N -1.120 119.120 120.300 -0.099 0.000 2.184 126 Y HA -0.148 4.398 4.550 -0.008 0.000 0.290 126 Y C 2.359 178.224 175.900 -0.059 0.000 1.129 126 Y CA 0.740 58.774 58.100 -0.109 0.000 1.144 126 Y CB -1.125 37.228 38.460 -0.178 0.000 0.995 126 Y HN -0.272 nan 8.280 nan 0.000 0.513 127 V N -0.774 119.214 119.914 0.124 0.000 2.358 127 V HA -0.280 3.835 4.120 -0.008 0.000 0.246 127 V C 2.132 178.313 176.094 0.145 0.000 1.047 127 V CA 2.294 64.680 62.300 0.144 0.000 1.035 127 V CB -1.048 30.838 31.823 0.106 0.000 0.658 127 V HN 0.451 nan 8.190 nan 0.000 0.452 128 T N -0.159 114.440 114.554 0.076 0.000 2.684 128 T HA -0.262 4.084 4.350 -0.008 0.000 0.267 128 T C 2.055 176.746 174.700 -0.015 0.000 1.036 128 T CA 1.935 64.055 62.100 0.032 0.000 1.148 128 T CB -0.293 68.579 68.868 0.007 0.000 0.863 128 T HN 0.401 nan 8.240 nan 0.000 0.436 129 R N 0.934 121.410 120.500 -0.039 0.000 2.081 129 R HA -0.116 4.219 4.340 -0.008 0.000 0.235 129 R C 2.441 178.713 176.300 -0.048 0.000 1.131 129 R CA 1.774 57.830 56.100 -0.073 0.000 0.960 129 R CB -0.220 30.000 30.300 -0.132 0.000 0.856 129 R HN 0.553 nan 8.270 nan 0.000 0.436 130 E N 0.460 120.666 120.200 0.010 0.000 2.038 130 E HA -0.279 4.066 4.350 -0.008 0.000 0.195 130 E C 2.185 178.747 176.600 -0.062 0.000 1.000 130 E CA 1.490 57.921 56.400 0.051 0.000 0.803 130 E CB -0.124 29.673 29.700 0.161 0.000 0.750 130 E HN 0.271 nan 8.360 nan 0.000 0.448 131 R N 0.227 120.645 120.500 -0.137 0.000 2.083 131 R HA -0.177 4.159 4.340 -0.008 0.000 0.237 131 R C 1.773 177.924 176.300 -0.249 0.000 1.137 131 R CA 2.102 57.983 56.100 -0.365 0.000 0.951 131 R CB -0.150 29.895 30.300 -0.426 0.000 0.851 131 R HN 0.212 nan 8.270 nan 0.000 0.434 132 D N -0.158 120.146 120.400 -0.161 0.000 2.117 132 D HA -0.126 4.509 4.640 -0.008 0.000 0.197 132 D C 1.960 178.160 176.300 -0.167 0.000 0.987 132 D CA 1.134 55.049 54.000 -0.142 0.000 0.829 132 D CB -0.189 40.548 40.800 -0.104 0.000 0.961 132 D HN 0.095 nan 8.370 nan 0.000 0.460 133 V N 0.902 120.712 119.914 -0.174 0.000 2.261 133 V HA -0.239 3.876 4.120 -0.008 0.000 0.246 133 V C 2.509 178.395 176.094 -0.348 0.000 1.047 133 V CA 1.416 63.571 62.300 -0.241 0.000 1.015 133 V CB -0.387 31.313 31.823 -0.205 0.000 0.642 133 V HN 0.218 nan 8.190 nan 0.000 0.446 134 M N 0.634 120.031 119.600 -0.337 0.000 2.213 134 M HA -0.139 4.337 4.480 -0.008 0.000 0.263 134 M C 2.390 178.525 176.300 -0.276 0.000 1.062 134 M CA 1.982 57.068 55.300 -0.356 0.000 1.105 134 M CB -0.572 31.876 32.600 -0.254 0.000 1.385 134 M HN 0.598 nan 8.290 nan 0.000 0.417 135 S N 0.335 115.892 115.700 -0.239 0.000 2.447 135 S HA -0.090 4.375 4.470 -0.008 0.000 0.233 135 S C 1.767 176.270 174.600 -0.163 0.000 1.006 135 S CA 0.740 58.828 58.200 -0.186 0.000 0.957 135 S CB -0.372 62.733 63.200 -0.159 0.000 0.773 135 S HN 0.499 nan 8.310 nan 0.000 0.507 136 R N 0.230 120.618 120.500 -0.187 0.000 2.276 136 R HA 0.362 4.698 4.340 -0.008 0.000 0.196 136 R C -0.120 176.097 176.300 -0.139 0.000 0.961 136 R CA 0.069 56.073 56.100 -0.160 0.000 1.024 136 R CB -0.126 30.068 30.300 -0.176 0.000 0.940 136 R HN 0.401 nan 8.270 nan 0.000 0.480 137 L N 1.155 122.269 121.223 -0.181 0.000 2.292 137 L HA 0.244 4.579 4.340 -0.008 0.000 0.284 137 L C -0.363 176.481 176.870 -0.045 0.000 1.065 137 L CA -0.317 54.458 54.840 -0.110 0.000 0.806 137 L CB 1.059 42.932 42.059 -0.310 0.000 1.175 137 L HN -0.111 nan 8.230 nan 0.000 0.431 138 D N 2.000 122.425 120.400 0.041 0.000 2.714 138 D HA 0.192 4.827 4.640 -0.008 0.000 0.264 138 D C -1.143 175.041 176.300 -0.194 0.000 1.231 138 D CA -0.159 53.805 54.000 -0.061 0.000 0.802 138 D CB 0.325 41.108 40.800 -0.027 0.000 1.319 138 D HN 0.428 nan 8.370 nan 0.000 0.528 139 H N 1.706 120.567 119.070 -0.350 0.000 3.029 139 H HA 0.298 4.850 4.556 -0.008 0.000 0.358 139 H C -2.171 172.956 175.328 -0.335 0.000 1.129 139 H CA -1.399 54.327 56.048 -0.537 0.000 1.230 139 H CB 2.533 31.645 29.762 -1.084 0.000 1.827 139 H HN -0.033 nan 8.280 nan 0.000 0.530 140 P HA -0.088 nan 4.420 nan 0.000 0.221 140 P C 0.787 178.008 177.300 -0.132 0.000 1.145 140 P CA 0.891 63.651 63.100 -0.567 0.000 0.795 140 P CB 0.046 31.023 31.700 -1.204 0.000 0.775 141 F N -1.712 118.331 119.950 0.154 0.000 2.660 141 F HA 0.295 4.817 4.527 -0.008 0.000 0.302 141 F C 0.756 176.305 175.800 -0.418 0.000 1.103 141 F CA -0.844 57.085 58.000 -0.117 0.000 1.340 141 F CB -0.768 38.100 39.000 -0.220 0.000 1.048 141 F HN -0.242 nan 8.300 nan 0.000 0.551 142 F N -1.432 118.670 119.950 0.253 0.000 2.546 142 F HA 0.443 4.965 4.527 -0.007 0.000 0.320 142 F C 0.211 176.108 175.800 0.162 0.000 1.076 142 F CA -1.697 56.435 58.000 0.220 0.000 0.928 142 F CB 1.157 40.244 39.000 0.146 0.000 1.189 142 F HN -0.444 nan 8.300 nan 0.000 0.465 143 V N 3.622 123.774 119.914 0.397 0.000 2.752 143 V HA -0.047 4.069 4.120 -0.008 0.000 0.306 143 V C -0.026 176.168 176.094 0.168 0.000 1.099 143 V CA 0.222 62.693 62.300 0.285 0.000 1.240 143 V CB 0.492 32.515 31.823 0.333 0.000 0.887 143 V HN 0.767 nan 8.190 nan 0.000 0.499 144 K N 5.472 125.921 120.400 0.081 0.000 2.159 144 K HA 0.528 4.843 4.320 -0.008 0.000 0.266 144 K C -0.932 175.574 176.600 -0.155 0.000 0.975 144 K CA -0.901 55.303 56.287 -0.138 0.000 0.865 144 K CB 1.458 33.725 32.500 -0.389 0.000 1.087 144 K HN 0.633 nan 8.250 nan 0.000 0.446 145 L N 5.536 126.627 121.223 -0.220 0.000 2.261 145 L HA 0.240 4.575 4.340 -0.008 0.000 0.289 145 L C -0.618 176.110 176.870 -0.237 0.000 1.059 145 L CA 0.242 54.967 54.840 -0.191 0.000 0.816 145 L CB 0.414 42.342 42.059 -0.219 0.000 1.191 145 L HN 0.787 nan 8.230 nan 0.000 0.431 146 Y N 5.432 125.639 120.300 -0.154 0.000 2.436 146 Y HA 0.265 4.811 4.550 -0.008 0.000 0.288 146 Y C 0.059 175.992 175.900 0.055 0.000 1.112 146 Y CA 0.468 58.548 58.100 -0.034 0.000 1.220 146 Y CB 0.141 38.640 38.460 0.065 0.000 1.073 146 Y HN 0.595 nan 8.280 nan 0.000 0.552 147 F N -2.585 117.469 119.950 0.173 0.000 2.744 147 F HA 0.613 5.135 4.527 -0.008 0.000 0.311 147 F C -0.949 174.943 175.800 0.153 0.000 1.144 147 F CA -1.623 56.469 58.000 0.154 0.000 0.938 147 F CB 0.837 39.953 39.000 0.193 0.000 1.292 147 F HN -0.260 nan 8.300 nan 0.000 0.444 148 T N -0.160 114.663 114.554 0.448 0.000 2.906 148 T HA 0.903 5.248 4.350 -0.008 0.000 0.295 148 T C -1.162 173.855 174.700 0.528 0.000 1.061 148 T CA -0.682 61.651 62.100 0.389 0.000 1.000 148 T CB 2.334 71.358 68.868 0.261 0.000 1.103 148 T HN 1.403 nan 8.240 nan 0.000 0.486 149 F N -1.058 119.141 119.950 0.416 0.000 2.831 149 F HA 0.810 5.333 4.527 -0.008 0.000 0.318 149 F C -1.465 174.553 175.800 0.362 0.000 1.174 149 F CA -1.353 56.826 58.000 0.298 0.000 0.918 149 F CB 1.471 40.584 39.000 0.188 0.000 1.364 149 F HN 0.893 nan 8.300 nan 0.000 0.475 150 Q N 0.222 120.350 119.800 0.547 0.000 2.418 150 Q HA 0.601 4.937 4.340 -0.008 0.000 0.282 150 Q C -2.261 173.991 176.000 0.420 0.000 1.044 150 Q CA -0.954 55.127 55.803 0.464 0.000 0.813 150 Q CB 3.112 32.008 28.738 0.264 0.000 1.428 150 Q HN 0.750 nan 8.270 nan 0.000 0.402 151 D N 0.158 120.808 120.400 0.417 0.000 2.624 151 D HA 0.243 4.879 4.640 -0.008 0.000 0.257 151 D C -0.003 176.406 176.300 0.181 0.000 1.167 151 D CA -0.388 53.773 54.000 0.269 0.000 1.086 151 D CB 0.275 41.241 40.800 0.277 0.000 1.210 151 D HN 0.429 nan 8.370 nan 0.000 0.631 152 D N -0.947 119.531 120.400 0.130 0.000 2.182 152 D HA -0.095 4.541 4.640 -0.008 0.000 0.201 152 D C 1.150 177.495 176.300 0.075 0.000 0.986 152 D CA 1.366 55.419 54.000 0.089 0.000 0.847 152 D CB 0.087 40.927 40.800 0.067 0.000 0.942 152 D HN 0.477 nan 8.370 nan 0.000 0.467 153 E N -0.743 119.504 120.200 0.079 0.000 2.372 153 E HA 0.199 4.544 4.350 -0.008 0.000 0.201 153 E C 0.175 176.778 176.600 0.005 0.000 0.938 153 E CA 0.283 56.707 56.400 0.040 0.000 0.944 153 E CB 0.752 30.468 29.700 0.027 0.000 0.937 153 E HN 0.025 nan 8.360 nan 0.000 0.495 154 K N 0.494 120.902 120.400 0.013 0.000 2.426 154 K HA 0.506 4.822 4.320 -0.008 0.000 0.251 154 K C -1.039 175.468 176.600 -0.154 0.000 0.941 154 K CA -0.546 55.644 56.287 -0.162 0.000 0.808 154 K CB 2.257 34.519 32.500 -0.398 0.000 1.265 154 K HN -0.125 nan 8.250 nan 0.000 0.432 155 L N 2.607 123.642 121.223 -0.313 0.000 2.325 155 L HA 0.474 4.809 4.340 -0.008 0.000 0.279 155 L C -1.033 175.459 176.870 -0.630 0.000 1.054 155 L CA -0.828 53.836 54.840 -0.294 0.000 0.804 155 L CB 0.416 42.276 42.059 -0.332 0.000 1.200 155 L HN 0.492 nan 8.230 nan 0.000 0.436 156 Y N 2.003 122.045 120.300 -0.429 0.000 2.338 156 Y HA 0.510 5.055 4.550 -0.008 0.000 0.333 156 Y C -0.612 175.131 175.900 -0.262 0.000 0.968 156 Y CA -0.664 57.117 58.100 -0.533 0.000 1.123 156 Y CB 1.504 39.319 38.460 -1.076 0.000 1.165 156 Y HN 0.226 nan 8.280 nan 0.000 0.452 157 F N 1.643 121.507 119.950 -0.142 0.000 2.426 157 F HA 0.567 5.090 4.527 -0.008 0.000 0.348 157 F C 0.699 176.334 175.800 -0.274 0.000 1.124 157 F CA -2.010 55.892 58.000 -0.162 0.000 1.008 157 F CB 1.734 40.682 39.000 -0.087 0.000 1.139 157 F HN 0.602 nan 8.300 nan 0.000 0.452 158 G N 5.244 113.756 108.800 -0.479 0.000 2.356 158 G HA2 0.553 4.509 3.960 -0.008 0.000 0.300 158 G HA3 0.553 4.509 3.960 -0.008 0.000 0.300 158 G C -0.667 173.998 174.900 -0.391 0.000 1.107 158 G CA -0.330 44.141 45.100 -1.049 0.000 0.960 158 G HN 0.522 nan 8.290 nan 0.000 0.418 159 L N 1.748 122.991 121.223 0.032 0.000 2.303 159 L HA 0.489 4.824 4.340 -0.008 0.000 0.266 159 L C 0.814 177.968 176.870 0.473 0.000 1.011 159 L CA -1.109 53.887 54.840 0.260 0.000 0.818 159 L CB 2.039 44.229 42.059 0.219 0.000 1.326 159 L HN 0.576 nan 8.230 nan 0.000 0.435 160 S N -0.289 115.733 115.700 0.537 0.000 2.560 160 S HA 0.083 4.548 4.470 -0.008 0.000 0.284 160 S C -0.706 174.114 174.600 0.366 0.000 1.327 160 S CA -0.288 58.207 58.200 0.492 0.000 1.055 160 S CB 0.250 63.715 63.200 0.442 0.000 0.868 160 S HN 0.418 nan 8.310 nan 0.000 0.506 161 Y N 1.937 122.322 120.300 0.141 0.000 2.367 161 Y HA 0.513 5.058 4.550 -0.007 0.000 0.342 161 Y C -0.132 175.833 175.900 0.109 0.000 0.979 161 Y CA -1.756 56.409 58.100 0.109 0.000 1.161 161 Y CB 0.290 38.782 38.460 0.054 0.000 1.155 161 Y HN 0.910 nan 8.280 nan 0.000 0.503 162 A N 7.721 130.447 122.820 -0.156 0.000 2.366 162 A HA 0.259 4.574 4.320 -0.008 0.000 0.322 162 A C 1.258 178.529 177.584 -0.521 0.000 1.397 162 A CA -0.572 51.331 52.037 -0.225 0.000 0.984 162 A CB 0.054 19.051 19.000 -0.006 0.000 1.149 162 A HN 0.974 nan 8.150 nan 0.000 0.540 163 K N 2.302 122.312 120.400 -0.650 0.000 2.211 163 K HA -0.110 4.206 4.320 -0.008 0.000 0.203 163 K C 0.333 176.832 176.600 -0.167 0.000 1.050 163 K CA 1.501 57.412 56.287 -0.627 0.000 0.945 163 K CB 0.019 32.307 32.500 -0.353 0.000 0.732 163 K HN 0.646 nan 8.250 nan 0.000 0.451 164 N N 0.660 119.326 118.700 -0.057 0.000 2.398 164 N HA 0.048 4.783 4.740 -0.008 0.000 0.188 164 N C 0.657 176.260 175.510 0.155 0.000 1.122 164 N CA 0.878 53.987 53.050 0.098 0.000 0.866 164 N CB 0.712 39.289 38.487 0.150 0.000 0.970 164 N HN 0.468 nan 8.380 nan 0.000 0.462 165 G N 1.221 110.072 108.800 0.084 0.000 2.562 165 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.250 165 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.250 165 G C -0.618 174.356 174.900 0.123 0.000 1.269 165 G CA -0.476 44.684 45.100 0.099 0.000 0.919 165 G HN 0.336 nan 8.290 nan 0.000 0.574 166 E N 0.177 120.438 120.200 0.100 0.000 2.338 166 E HA 0.331 4.676 4.350 -0.008 0.000 0.272 166 E C 1.465 178.158 176.600 0.155 0.000 1.029 166 E CA -0.293 56.162 56.400 0.092 0.000 0.872 166 E CB 1.404 31.136 29.700 0.053 0.000 1.015 166 E HN 0.550 nan 8.360 nan 0.000 0.417 167 L N 4.738 126.032 121.223 0.119 0.000 2.081 167 L HA -0.221 4.114 4.340 -0.008 0.000 0.212 167 L C 1.826 178.776 176.870 0.134 0.000 1.080 167 L CA 1.561 56.479 54.840 0.131 0.000 0.754 167 L CB -0.465 41.587 42.059 -0.011 0.000 0.893 167 L HN 0.661 nan 8.230 nan 0.000 0.433 168 L N 0.033 121.289 121.223 0.056 0.000 2.079 168 L HA -0.255 4.081 4.340 -0.008 0.000 0.210 168 L C 2.581 179.472 176.870 0.034 0.000 1.081 168 L CA 2.250 57.110 54.840 0.033 0.000 0.752 168 L CB -0.915 41.160 42.059 0.026 0.000 0.896 168 L HN 0.470 nan 8.230 nan 0.000 0.433 169 K N -1.598 118.803 120.400 0.002 0.000 2.063 169 K HA -0.253 4.062 4.320 -0.008 0.000 0.208 169 K C 2.098 178.582 176.600 -0.193 0.000 1.048 169 K CA 2.129 58.339 56.287 -0.128 0.000 0.928 169 K CB -0.410 31.949 32.500 -0.236 0.000 0.713 169 K HN 0.423 nan 8.250 nan 0.000 0.442 170 Y N 0.900 121.236 120.300 0.061 0.000 2.263 170 Y HA -0.083 4.462 4.550 -0.008 0.000 0.292 170 Y C 2.075 178.111 175.900 0.226 0.000 1.130 170 Y CA 1.023 59.193 58.100 0.117 0.000 1.179 170 Y CB -0.134 38.395 38.460 0.114 0.000 0.998 170 Y HN 0.006 nan 8.280 nan 0.000 0.532 171 I N -0.025 120.732 120.570 0.311 0.000 2.127 171 I HA -0.350 3.815 4.170 -0.008 0.000 0.241 171 I C 2.315 178.509 176.117 0.129 0.000 1.075 171 I CA 1.591 62.999 61.300 0.180 0.000 1.334 171 I CB -0.478 37.495 38.000 -0.046 0.000 1.040 171 I HN 0.131 nan 8.210 nan 0.000 0.405 172 R N 0.810 121.351 120.500 0.068 0.000 2.081 172 R HA -0.195 4.141 4.340 -0.008 0.000 0.235 172 R C 2.360 178.679 176.300 0.031 0.000 1.131 172 R CA 1.422 57.542 56.100 0.034 0.000 0.960 172 R CB -0.358 29.945 30.300 0.006 0.000 0.856 172 R HN 0.346 nan 8.270 nan 0.000 0.436 173 K N 1.564 121.976 120.400 0.020 0.000 2.026 173 K HA -0.144 4.172 4.320 -0.008 0.000 0.208 173 K C 1.842 178.472 176.600 0.049 0.000 1.048 173 K CA 1.754 58.044 56.287 0.005 0.000 0.929 173 K CB -0.019 32.449 32.500 -0.053 0.000 0.713 173 K HN 0.352 nan 8.250 nan 0.000 0.439 174 I N -4.221 116.412 120.570 0.105 0.000 3.956 174 I HA 0.383 4.548 4.170 -0.008 0.000 0.333 174 I C 1.066 177.248 176.117 0.109 0.000 1.302 174 I CA 0.314 61.675 61.300 0.102 0.000 1.122 174 I CB 0.869 38.930 38.000 0.102 0.000 1.013 174 I HN 0.371 nan 8.210 nan 0.000 0.405 175 G N 2.247 111.110 108.800 0.105 0.000 3.329 175 G HA2 -0.330 3.626 3.960 -0.008 0.000 0.220 175 G HA3 -0.330 3.626 3.960 -0.008 0.000 0.220 175 G C 0.351 175.303 174.900 0.087 0.000 1.358 175 G CA 0.365 45.511 45.100 0.075 0.000 0.856 175 G HN 1.034 nan 8.290 nan 0.000 0.551 176 S N -0.450 115.333 115.700 0.139 0.000 2.588 176 S HA 0.741 5.206 4.470 -0.008 0.000 0.269 176 S C -1.033 173.786 174.600 0.364 0.000 1.157 176 S CA -0.822 57.475 58.200 0.161 0.000 0.824 176 S CB 1.832 65.044 63.200 0.021 0.000 1.126 176 S HN 0.864 nan 8.310 nan 0.000 0.464 177 F N 2.785 122.770 119.950 0.059 0.000 2.385 177 F HA 0.438 4.961 4.527 -0.006 0.000 0.336 177 F C 1.051 176.966 175.800 0.191 0.000 1.100 177 F CA -1.250 56.816 58.000 0.110 0.000 1.116 177 F CB 0.847 39.926 39.000 0.131 0.000 1.166 177 F HN 0.842 nan 8.300 nan 0.000 0.511 178 D N 0.613 121.180 120.400 0.277 0.000 2.380 178 D HA -0.014 4.622 4.640 -0.008 0.000 0.254 178 D C 0.951 177.287 176.300 0.060 0.000 1.288 178 D CA -0.197 53.942 54.000 0.231 0.000 1.008 178 D CB 0.249 41.090 40.800 0.069 0.000 1.099 178 D HN 0.692 nan 8.370 nan 0.000 0.537 179 E N -1.167 118.770 120.200 -0.439 0.000 2.072 179 E HA -0.157 4.188 4.350 -0.008 0.000 0.191 179 E C 1.657 178.107 176.600 -0.251 0.000 0.985 179 E CA 1.308 57.239 56.400 -0.781 0.000 0.801 179 E CB -0.059 28.976 29.700 -1.108 0.000 0.750 179 E HN 0.556 nan 8.360 nan 0.000 0.452 180 T N -0.019 114.427 114.554 -0.180 0.000 2.708 180 T HA -0.179 4.167 4.350 -0.008 0.000 0.266 180 T C 1.991 176.680 174.700 -0.018 0.000 1.037 180 T CA 1.338 63.367 62.100 -0.118 0.000 1.146 180 T CB -0.442 68.351 68.868 -0.124 0.000 0.865 180 T HN 0.345 nan 8.240 nan 0.000 0.435 181 C N 1.474 120.788 119.300 0.025 0.000 2.440 181 C HA -0.046 4.410 4.460 -0.008 0.000 0.278 181 C C 3.078 178.344 174.990 0.461 0.000 1.295 181 C CA 0.847 59.954 59.018 0.149 0.000 1.738 181 C CB -1.441 26.250 27.740 -0.081 0.000 1.987 181 C HN 0.593 nan 8.230 nan 0.000 0.492 182 T N 0.449 115.278 114.554 0.458 0.000 2.652 182 T HA -0.219 4.126 4.350 -0.008 0.000 0.267 182 T C 2.027 177.014 174.700 0.478 0.000 1.039 182 T CA 1.522 63.943 62.100 0.535 0.000 1.153 182 T CB -0.328 68.840 68.868 0.500 0.000 0.863 182 T HN 0.551 nan 8.240 nan 0.000 0.428 183 R N -0.212 120.458 120.500 0.283 0.000 2.094 183 R HA -0.135 4.200 4.340 -0.008 0.000 0.239 183 R C 2.287 178.643 176.300 0.094 0.000 1.137 183 R CA 1.808 57.913 56.100 0.009 0.000 0.943 183 R CB -0.567 29.496 30.300 -0.394 0.000 0.850 183 R HN 0.414 nan 8.270 nan 0.000 0.433 184 F N 0.155 120.050 119.950 -0.092 0.000 2.102 184 F HA -0.240 4.284 4.527 -0.005 0.000 0.298 184 F C 1.668 177.310 175.800 -0.262 0.000 1.105 184 F CA 1.651 59.499 58.000 -0.253 0.000 1.239 184 F CB -0.391 38.361 39.000 -0.413 0.000 0.991 184 F HN 0.056 nan 8.300 nan 0.000 0.474 185 Y N 0.172 120.591 120.300 0.197 0.000 2.314 185 Y HA -0.137 4.408 4.550 -0.008 0.000 0.293 185 Y C 2.642 178.551 175.900 0.015 0.000 1.129 185 Y CA 1.684 59.832 58.100 0.081 0.000 1.201 185 Y CB -1.234 37.392 38.460 0.277 0.000 0.999 185 Y HN 0.001 nan 8.280 nan 0.000 0.541 186 T N -0.232 114.496 114.554 0.290 0.000 2.746 186 T HA -0.203 4.142 4.350 -0.008 0.000 0.267 186 T C 2.260 177.095 174.700 0.225 0.000 1.039 186 T CA 1.275 63.575 62.100 0.333 0.000 1.142 186 T CB -0.589 68.625 68.868 0.577 0.000 0.866 186 T HN 0.424 nan 8.240 nan 0.000 0.444 187 A N 1.800 124.649 122.820 0.049 0.000 1.902 187 A HA -0.161 4.154 4.320 -0.008 0.000 0.217 187 A C 2.229 179.689 177.584 -0.207 0.000 1.181 187 A CA 1.576 53.445 52.037 -0.279 0.000 0.623 187 A CB -0.547 18.001 19.000 -0.754 0.000 0.818 187 A HN 0.549 nan 8.150 nan 0.000 0.443 188 E N -0.369 119.566 120.200 -0.442 0.000 2.085 188 E HA -0.192 4.153 4.350 -0.008 0.000 0.194 188 E C 1.936 178.284 176.600 -0.420 0.000 0.994 188 E CA 1.413 57.423 56.400 -0.651 0.000 0.801 188 E CB -0.345 28.714 29.700 -1.068 0.000 0.743 188 E HN 0.737 nan 8.360 nan 0.000 0.453 189 I N 0.628 121.079 120.570 -0.197 0.000 2.202 189 I HA -0.230 3.935 4.170 -0.008 0.000 0.242 189 I C 2.449 178.577 176.117 0.018 0.000 1.091 189 I CA 0.667 61.911 61.300 -0.094 0.000 1.368 189 I CB -0.239 37.755 38.000 -0.010 0.000 1.058 189 I HN -0.045 nan 8.210 nan 0.000 0.410 190 V N -0.013 119.970 119.914 0.115 0.000 2.287 190 V HA -0.322 3.793 4.120 -0.008 0.000 0.248 190 V C 2.631 178.789 176.094 0.106 0.000 1.053 190 V CA 2.321 64.734 62.300 0.187 0.000 1.027 190 V CB -0.580 31.375 31.823 0.219 0.000 0.646 190 V HN 0.458 nan 8.190 nan 0.000 0.447 191 S N -0.544 115.267 115.700 0.185 0.000 2.382 191 S HA -0.179 4.287 4.470 -0.008 0.000 0.228 191 S C 2.112 176.778 174.600 0.111 0.000 1.027 191 S CA 1.581 59.901 58.200 0.200 0.000 0.991 191 S CB -0.298 63.166 63.200 0.440 0.000 0.823 191 S HN 0.623 nan 8.310 nan 0.000 0.469 192 A N 1.433 124.323 122.820 0.117 0.000 1.877 192 A HA 0.058 4.373 4.320 -0.008 0.000 0.216 192 A C 2.191 179.885 177.584 0.182 0.000 1.186 192 A CA 1.383 53.449 52.037 0.048 0.000 0.620 192 A CB -0.829 18.007 19.000 -0.273 0.000 0.822 192 A HN 0.563 nan 8.150 nan 0.000 0.443 193 L N -0.731 120.503 121.223 0.020 0.000 2.083 193 L HA -0.222 4.113 4.340 -0.008 0.000 0.209 193 L C 2.668 179.258 176.870 -0.466 0.000 1.083 193 L CA 1.852 56.591 54.840 -0.170 0.000 0.752 193 L CB -0.529 41.472 42.059 -0.097 0.000 0.899 193 L HN 0.638 nan 8.230 nan 0.000 0.433 194 E N -0.212 119.571 120.200 -0.696 0.000 2.085 194 E HA -0.306 4.039 4.350 -0.008 0.000 0.194 194 E C 2.212 178.571 176.600 -0.401 0.000 0.994 194 E CA 1.583 57.322 56.400 -1.102 0.000 0.801 194 E CB -0.231 28.934 29.700 -0.891 0.000 0.743 194 E HN 0.467 nan 8.360 nan 0.000 0.453 195 Y N 0.677 120.806 120.300 -0.285 0.000 2.145 195 Y HA -0.220 4.326 4.550 -0.007 0.000 0.286 195 Y C 2.098 177.904 175.900 -0.156 0.000 1.145 195 Y CA 1.736 59.729 58.100 -0.178 0.000 1.148 195 Y CB -0.388 37.928 38.460 -0.240 0.000 0.981 195 Y HN 0.177 nan 8.280 nan 0.000 0.507 196 L N -0.123 121.038 121.223 -0.103 0.000 2.027 196 L HA -0.206 4.129 4.340 -0.008 0.000 0.206 196 L C 2.310 179.138 176.870 -0.069 0.000 1.074 196 L CA 2.162 56.892 54.840 -0.183 0.000 0.745 196 L CB -0.919 41.173 42.059 0.055 0.000 0.898 196 L HN 0.359 nan 8.230 nan 0.000 0.433 197 H N -1.649 117.390 119.070 -0.052 0.000 2.423 197 H HA -0.042 4.510 4.556 -0.007 0.000 0.297 197 H C 2.042 177.329 175.328 -0.067 0.000 1.075 197 H CA 0.451 56.501 56.048 0.003 0.000 1.342 197 H CB -0.149 29.709 29.762 0.160 0.000 1.395 197 H HN 0.533 nan 8.280 nan 0.000 0.530 198 G N 1.081 109.855 108.800 -0.043 0.000 2.448 198 G HA2 -0.214 3.742 3.960 -0.008 0.000 0.219 198 G HA3 -0.214 3.742 3.960 -0.008 0.000 0.219 198 G C 1.397 176.199 174.900 -0.163 0.000 1.127 198 G CA 0.390 45.425 45.100 -0.107 0.000 0.766 198 G HN 0.324 nan 8.290 nan 0.000 0.552 199 K N 0.257 120.508 120.400 -0.248 0.000 2.444 199 K HA 0.178 4.493 4.320 -0.008 0.000 0.193 199 K C 1.427 177.945 176.600 -0.137 0.000 1.024 199 K CA 0.393 56.533 56.287 -0.243 0.000 1.077 199 K CB 0.318 32.594 32.500 -0.374 0.000 0.833 199 K HN 0.300 nan 8.250 nan 0.000 0.517 200 G N 2.357 111.114 108.800 -0.072 0.000 2.221 200 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.265 200 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.265 200 G C -0.063 174.822 174.900 -0.025 0.000 1.041 200 G CA 0.066 45.143 45.100 -0.038 0.000 0.807 200 G HN 0.280 nan 8.290 nan 0.000 0.502 201 I N 0.658 121.232 120.570 0.008 0.000 2.474 201 I HA 0.626 4.792 4.170 -0.008 0.000 0.294 201 I C 0.653 176.879 176.117 0.182 0.000 1.005 201 I CA -1.440 59.885 61.300 0.042 0.000 1.113 201 I CB 1.772 39.760 38.000 -0.021 0.000 1.289 201 I HN 0.267 nan 8.210 nan 0.000 0.436 202 I N 1.709 122.379 120.570 0.166 0.000 2.530 202 I HA 0.406 4.572 4.170 -0.008 0.000 0.297 202 I C 0.650 176.926 176.117 0.265 0.000 1.011 202 I CA -0.551 60.904 61.300 0.258 0.000 1.107 202 I CB 1.931 40.014 38.000 0.137 0.000 1.285 202 I HN 0.649 nan 8.210 nan 0.000 0.436 203 H N 5.984 125.202 119.070 0.247 0.000 2.317 203 H HA 0.099 4.650 4.556 -0.007 0.000 0.304 203 H C 0.859 176.250 175.328 0.105 0.000 1.067 203 H CA 2.051 58.184 56.048 0.142 0.000 1.352 203 H CB 0.416 30.238 29.762 0.101 0.000 1.398 203 H HN 0.834 nan 8.280 nan 0.000 0.510 204 R N -0.756 119.973 120.500 0.382 0.000 3.785 204 R HA -0.170 4.166 4.340 -0.008 0.000 0.476 204 R C -0.488 176.098 176.300 0.477 0.000 0.905 204 R CA 1.239 57.558 56.100 0.365 0.000 1.412 204 R CB -1.529 28.964 30.300 0.322 0.000 2.077 204 R HN 0.338 nan 8.270 nan 0.000 0.504 205 D N 0.383 121.121 120.400 0.563 0.000 2.992 205 D HA 0.184 4.820 4.640 -0.008 0.000 0.372 205 D C -1.122 175.291 176.300 0.188 0.000 1.374 205 D CA -0.376 53.883 54.000 0.432 0.000 0.769 205 D CB 0.351 41.411 40.800 0.434 0.000 1.215 205 D HN 0.013 nan 8.370 nan 0.000 0.473 206 L N 2.121 123.336 121.223 -0.013 0.000 2.367 206 L HA 0.407 4.743 4.340 -0.008 0.000 0.275 206 L C -0.114 176.551 176.870 -0.341 0.000 1.129 206 L CA 0.629 55.270 54.840 -0.332 0.000 0.839 206 L CB 0.077 41.988 42.059 -0.247 0.000 1.133 206 L HN 0.188 nan 8.230 nan 0.000 0.453 207 K N 2.760 122.910 120.400 -0.418 0.000 2.642 207 K HA 0.433 4.749 4.320 -0.008 0.000 0.290 207 K C -2.778 173.615 176.600 -0.346 0.000 1.006 207 K CA -1.500 54.398 56.287 -0.649 0.000 0.869 207 K CB 0.625 32.677 32.500 -0.746 0.000 1.499 207 K HN 0.027 nan 8.250 nan 0.000 0.403 208 P HA -0.124 nan 4.420 nan 0.000 0.222 208 P C 0.237 177.497 177.300 -0.066 0.000 1.147 208 P CA 1.179 64.203 63.100 -0.126 0.000 0.790 208 P CB 0.171 31.828 31.700 -0.073 0.000 0.780 209 E N -0.934 119.229 120.200 -0.061 0.000 2.204 209 E HA -0.092 4.253 4.350 -0.008 0.000 0.194 209 E C 1.342 177.945 176.600 0.005 0.000 0.989 209 E CA 1.000 57.398 56.400 -0.004 0.000 0.824 209 E CB -0.727 28.987 29.700 0.022 0.000 0.756 209 E HN 0.413 nan 8.360 nan 0.000 0.477 210 N N -0.491 118.190 118.700 -0.031 0.000 2.254 210 N HA 0.176 4.911 4.740 -0.008 0.000 0.190 210 N C -0.451 175.046 175.510 -0.021 0.000 1.107 210 N CA -0.118 52.927 53.050 -0.009 0.000 0.869 210 N CB 0.680 39.143 38.487 -0.041 0.000 0.983 210 N HN 0.049 nan 8.380 nan 0.000 0.487 211 I N 2.462 123.005 120.570 -0.046 0.000 2.306 211 I HA 0.221 4.386 4.170 -0.008 0.000 0.288 211 I C -0.394 175.727 176.117 0.007 0.000 1.036 211 I CA -0.308 60.968 61.300 -0.040 0.000 1.221 211 I CB 0.854 38.805 38.000 -0.082 0.000 1.385 211 I HN -0.120 nan 8.210 nan 0.000 0.472 212 L N 6.440 127.687 121.223 0.040 0.000 2.400 212 L HA 0.597 4.932 4.340 -0.008 0.000 0.264 212 L C -0.504 176.401 176.870 0.060 0.000 1.061 212 L CA -1.005 53.874 54.840 0.065 0.000 0.799 212 L CB 1.307 43.418 42.059 0.087 0.000 1.240 212 L HN 0.406 nan 8.230 nan 0.000 0.461 213 L N 1.520 122.782 121.223 0.064 0.000 2.333 213 L HA 0.355 4.691 4.340 -0.008 0.000 0.280 213 L C -0.095 176.799 176.870 0.039 0.000 1.004 213 L CA -0.682 54.185 54.840 0.046 0.000 0.820 213 L CB 1.604 43.647 42.059 -0.026 0.000 1.247 213 L HN 0.646 nan 8.230 nan 0.000 0.416 214 N N 1.189 119.930 118.700 0.069 0.000 2.327 214 N HA -0.003 4.733 4.740 -0.008 0.000 0.257 214 N C 0.658 176.181 175.510 0.021 0.000 1.281 214 N CA -0.345 52.730 53.050 0.041 0.000 0.942 214 N CB 0.419 38.969 38.487 0.104 0.000 1.199 214 N HN 0.667 nan 8.380 nan 0.000 0.532 215 E N -1.211 118.991 120.200 0.003 0.000 2.160 215 E HA -0.205 4.140 4.350 -0.008 0.000 0.195 215 E C -0.070 176.548 176.600 0.031 0.000 0.991 215 E CA 1.186 57.590 56.400 0.007 0.000 0.810 215 E CB -0.031 29.673 29.700 0.007 0.000 0.742 215 E HN 0.514 nan 8.360 nan 0.000 0.466 216 D N -0.413 120.034 120.400 0.078 0.000 2.328 216 D HA -0.009 4.627 4.640 -0.008 0.000 0.226 216 D C 0.388 176.694 176.300 0.009 0.000 1.066 216 D CA 0.179 54.234 54.000 0.093 0.000 0.861 216 D CB 0.491 41.425 40.800 0.223 0.000 0.912 216 D HN 0.158 nan 8.370 nan 0.000 0.521 217 M N 0.182 119.778 119.600 -0.005 0.000 2.872 217 M HA -0.209 4.267 4.480 -0.008 0.000 0.200 217 M C -0.461 175.826 176.300 -0.022 0.000 0.582 217 M CA 0.813 56.076 55.300 -0.062 0.000 0.706 217 M CB -2.459 30.058 32.600 -0.139 0.000 2.560 217 M HN 0.231 nan 8.290 nan 0.000 0.476 218 H N 0.760 119.961 119.070 0.219 0.000 2.505 218 H HA 0.599 5.150 4.556 -0.008 0.000 0.351 218 H C 0.800 176.263 175.328 0.224 0.000 1.151 218 H CA -0.373 55.856 56.048 0.302 0.000 1.339 218 H CB 1.087 31.076 29.762 0.377 0.000 1.483 218 H HN 0.561 nan 8.280 nan 0.000 0.558 219 I N -0.144 120.570 120.570 0.239 0.000 2.779 219 I HA 0.198 4.364 4.170 -0.008 0.000 0.285 219 I C -0.440 175.764 176.117 0.146 0.000 1.134 219 I CA -0.220 61.135 61.300 0.092 0.000 1.398 219 I CB 0.572 38.514 38.000 -0.096 0.000 1.404 219 I HN 0.375 nan 8.210 nan 0.000 0.587 220 Q N 5.759 125.615 119.800 0.094 0.000 2.294 220 Q HA 0.526 4.861 4.340 -0.008 0.000 0.264 220 Q C -1.199 174.850 176.000 0.081 0.000 0.992 220 Q CA -0.545 55.325 55.803 0.112 0.000 0.747 220 Q CB 2.638 31.471 28.738 0.158 0.000 1.262 220 Q HN 0.665 nan 8.270 nan 0.000 0.452 221 I N 2.449 123.035 120.570 0.027 0.000 2.428 221 I HA 0.285 4.450 4.170 -0.008 0.000 0.289 221 I C 0.694 177.041 176.117 0.384 0.000 1.019 221 I CA 0.128 61.487 61.300 0.098 0.000 1.351 221 I CB 1.218 39.194 38.000 -0.040 0.000 1.412 221 I HN 0.616 nan 8.210 nan 0.000 0.513 222 T N 0.418 115.129 114.554 0.261 0.000 2.858 222 T HA 0.449 4.795 4.350 -0.008 0.000 0.285 222 T C -0.542 174.206 174.700 0.080 0.000 1.052 222 T CA -0.683 61.595 62.100 0.296 0.000 1.009 222 T CB 1.802 70.807 68.868 0.228 0.000 1.241 222 T HN 0.629 nan 8.240 nan 0.000 0.542 223 D N -0.432 120.031 120.400 0.105 0.000 3.585 223 D HA -0.144 4.492 4.640 -0.008 0.000 0.251 223 D C -0.709 175.373 176.300 -0.363 0.000 1.065 223 D CA 0.172 54.164 54.000 -0.015 0.000 1.048 223 D CB -1.542 39.283 40.800 0.042 0.000 0.952 223 D HN 0.545 nan 8.370 nan 0.000 0.421 224 F N 0.030 119.959 119.950 -0.034 0.000 2.664 224 F HA 0.358 4.880 4.527 -0.008 0.000 0.303 224 F C 2.317 178.043 175.800 -0.122 0.000 1.092 224 F CA 0.260 58.172 58.000 -0.147 0.000 1.305 224 F CB 0.546 39.497 39.000 -0.082 0.000 1.054 224 F HN 0.357 nan 8.300 nan 0.000 0.565 225 G N 0.104 108.918 108.800 0.024 0.000 2.442 225 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.219 225 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.219 225 G C 1.537 176.415 174.900 -0.036 0.000 1.141 225 G CA 1.625 46.749 45.100 0.040 0.000 0.763 225 G HN 0.372 nan 8.290 nan 0.000 0.554 226 T N -1.452 112.966 114.554 -0.227 0.000 3.186 226 T HA 0.679 5.025 4.350 -0.008 0.000 0.257 226 T C 0.946 175.440 174.700 -0.343 0.000 1.029 226 T CA 0.265 62.089 62.100 -0.461 0.000 0.916 226 T CB 0.486 68.660 68.868 -1.157 0.000 1.041 226 T HN 0.398 nan 8.240 nan 0.000 0.562 227 A N 1.357 124.051 122.820 -0.211 0.000 2.386 227 A HA 0.623 4.939 4.320 -0.008 0.000 0.246 227 A C 0.253 177.789 177.584 -0.081 0.000 1.089 227 A CA -0.419 51.559 52.037 -0.098 0.000 0.790 227 A CB 0.294 19.330 19.000 0.059 0.000 1.042 227 A HN 0.402 nan 8.150 nan 0.000 0.497 228 K N 0.092 120.479 120.400 -0.021 0.000 2.443 228 K HA 0.551 4.866 4.320 -0.008 0.000 0.252 228 K C -1.680 174.905 176.600 -0.025 0.000 0.933 228 K CA -0.323 55.941 56.287 -0.038 0.000 0.792 228 K CB 1.817 34.313 32.500 -0.006 0.000 1.185 228 K HN 0.369 nan 8.250 nan 0.000 0.425 229 V N 6.066 125.948 119.914 -0.052 0.000 2.350 229 V HA 0.346 4.462 4.120 -0.008 0.000 0.276 229 V C 0.013 176.079 176.094 -0.048 0.000 1.028 229 V CA -0.864 61.405 62.300 -0.052 0.000 0.860 229 V CB 0.900 32.681 31.823 -0.070 0.000 0.990 229 V HN 0.694 nan 8.190 nan 0.000 0.453 230 L N 5.106 126.306 121.223 -0.039 0.000 2.456 230 L HA 0.305 4.640 4.340 -0.008 0.000 0.272 230 L C 0.840 177.686 176.870 -0.041 0.000 1.189 230 L CA 0.463 55.281 54.840 -0.037 0.000 0.846 230 L CB 0.852 42.890 42.059 -0.035 0.000 1.111 230 L HN 0.850 nan 8.230 nan 0.000 0.475 243 V N 5.888 125.232 119.914 -0.951 0.000 2.444 243 V HA 0.721 4.837 4.120 -0.008 0.000 0.294 243 V C 0.600 175.967 176.094 -1.211 0.000 1.022 243 V CA 0.043 61.879 62.300 -0.772 0.000 0.850 243 V CB 1.105 32.688 31.823 -0.401 0.000 0.992 243 V HN 1.063 nan 8.190 nan 0.000 0.426 244 G N 3.286 111.695 108.800 -0.651 0.000 2.514 244 G HA2 0.256 4.211 3.960 -0.008 0.000 0.245 244 G HA3 0.256 4.211 3.960 -0.008 0.000 0.245 244 G C 0.187 175.126 174.900 0.065 0.000 1.488 244 G CA -0.269 44.768 45.100 -0.104 0.000 1.063 244 G HN 0.596 nan 8.290 nan 0.000 0.557 245 T N 0.896 115.589 114.554 0.231 0.000 2.867 245 T HA 0.338 4.684 4.350 -0.008 0.000 0.297 245 T C 1.682 176.539 174.700 0.263 0.000 0.989 245 T CA 0.327 62.583 62.100 0.259 0.000 1.159 245 T CB 1.222 70.298 68.868 0.346 0.000 0.928 245 T HN 0.708 nan 8.240 nan 0.000 0.538 246 A N 3.688 126.613 122.820 0.175 0.000 1.903 246 A HA -0.233 4.082 4.320 -0.008 0.000 0.219 246 A C 2.210 179.856 177.584 0.103 0.000 1.191 246 A CA 1.668 53.799 52.037 0.158 0.000 0.638 246 A CB -0.655 18.249 19.000 -0.159 0.000 0.823 246 A HN 0.891 nan 8.150 nan 0.000 0.451 247 Q N -2.277 117.492 119.800 -0.052 0.000 2.364 247 Q HA -0.160 4.175 4.340 -0.008 0.000 0.209 247 Q C 0.696 176.484 176.000 -0.353 0.000 0.977 247 Q CA 1.395 57.036 55.803 -0.269 0.000 0.885 247 Q CB -0.135 28.291 28.738 -0.520 0.000 0.941 247 Q HN 0.930 nan 8.270 nan 0.000 0.464 248 Y N -1.618 118.818 120.300 0.227 0.000 2.481 248 Y HA 0.192 4.737 4.550 -0.008 0.000 0.247 248 Y C 0.303 176.392 175.900 0.315 0.000 1.151 248 Y CA -0.541 57.733 58.100 0.289 0.000 1.238 248 Y CB 0.790 39.371 38.460 0.202 0.000 1.179 248 Y HN -0.231 nan 8.280 nan 0.000 0.524 249 V N 2.462 122.536 119.914 0.267 0.000 2.585 249 V HA 0.027 4.142 4.120 -0.008 0.000 0.296 249 V C 0.627 176.540 176.094 -0.302 0.000 1.035 249 V CA -0.393 61.926 62.300 0.032 0.000 1.084 249 V CB 0.491 32.314 31.823 0.001 0.000 0.953 249 V HN 0.423 nan 8.190 nan 0.000 0.483 250 S N 7.068 122.449 115.700 -0.533 0.000 2.601 250 S HA 0.357 4.823 4.470 -0.008 0.000 0.271 250 S C -1.445 172.615 174.600 -0.900 0.000 1.305 250 S CA -1.232 56.240 58.200 -1.214 0.000 1.022 250 S CB 1.301 64.101 63.200 -0.667 0.000 0.940 250 S HN 0.596 nan 8.310 nan 0.000 0.525 251 P HA -0.184 nan 4.420 nan 0.000 0.218 251 P C 1.378 178.422 177.300 -0.426 0.000 1.148 251 P CA 1.279 63.990 63.100 -0.649 0.000 0.822 251 P CB -0.071 31.277 31.700 -0.586 0.000 0.784 252 E N 0.685 120.664 120.200 -0.367 0.000 2.204 252 E HA -0.118 4.227 4.350 -0.008 0.000 0.194 252 E C 2.041 178.505 176.600 -0.226 0.000 0.989 252 E CA 0.846 57.103 56.400 -0.238 0.000 0.824 252 E CB -1.264 28.334 29.700 -0.170 0.000 0.756 252 E HN 0.295 nan 8.360 nan 0.000 0.477 253 L N 0.386 121.447 121.223 -0.270 0.000 2.141 253 L HA -0.071 4.265 4.340 -0.008 0.000 0.209 253 L C 2.643 179.333 176.870 -0.301 0.000 1.094 253 L CA 0.777 55.468 54.840 -0.249 0.000 0.763 253 L CB -0.356 41.551 42.059 -0.253 0.000 0.908 253 L HN 0.061 nan 8.230 nan 0.000 0.437 254 L N -0.921 120.077 121.223 -0.374 0.000 2.270 254 L HA -0.047 4.289 4.340 -0.008 0.000 0.210 254 L C 2.443 179.152 176.870 -0.267 0.000 1.104 254 L CA 1.331 55.931 54.840 -0.400 0.000 0.804 254 L CB -0.483 41.282 42.059 -0.490 0.000 0.937 254 L HN 0.403 nan 8.230 nan 0.000 0.450 255 T N -5.221 109.198 114.554 -0.225 0.000 3.000 255 T HA 0.117 4.462 4.350 -0.008 0.000 0.248 255 T C 1.276 175.900 174.700 -0.126 0.000 1.034 255 T CA 0.035 62.037 62.100 -0.163 0.000 1.060 255 T CB 0.355 69.129 68.868 -0.156 0.000 0.983 255 T HN 0.192 nan 8.240 nan 0.000 0.482 256 E N 0.285 120.407 120.200 -0.130 0.000 2.676 256 E HA 0.298 4.643 4.350 -0.008 0.000 0.225 256 E C -0.420 176.126 176.600 -0.090 0.000 0.944 256 E CA -0.365 55.976 56.400 -0.097 0.000 1.156 256 E CB 0.528 30.175 29.700 -0.088 0.000 1.117 256 E HN 0.219 nan 8.360 nan 0.000 0.523 257 K N 1.898 122.232 120.400 -0.110 0.000 3.490 257 K HA -0.183 4.132 4.320 -0.008 0.000 0.273 257 K C -1.308 175.251 176.600 -0.069 0.000 0.916 257 K CA 0.893 57.124 56.287 -0.094 0.000 0.718 257 K CB -1.436 31.022 32.500 -0.071 0.000 1.477 257 K HN 0.295 nan 8.250 nan 0.000 0.452 258 S N -0.993 114.661 115.700 -0.077 0.000 2.546 258 S HA 0.794 5.260 4.470 -0.008 0.000 0.272 258 S C -0.774 173.797 174.600 -0.049 0.000 1.140 258 S CA -0.523 57.645 58.200 -0.053 0.000 0.920 258 S CB 2.396 65.564 63.200 -0.053 0.000 1.083 258 S HN 0.467 nan 8.310 nan 0.000 0.476 259 A N 1.175 123.983 122.820 -0.020 0.000 2.380 259 A HA 0.997 5.313 4.320 -0.008 0.000 0.315 259 A C 0.076 177.658 177.584 -0.004 0.000 1.101 259 A CA -0.532 51.505 52.037 -0.001 0.000 0.771 259 A CB 0.624 19.650 19.000 0.044 0.000 1.287 259 A HN 2.200 nan 8.150 nan 0.000 0.436 260 C N -0.602 118.697 119.300 -0.002 0.000 3.272 260 C HA 0.566 5.022 4.460 -0.008 0.000 0.363 260 C C 1.115 176.076 174.990 -0.048 0.000 1.514 260 C CA -0.777 58.224 59.018 -0.028 0.000 1.185 260 C CB 0.684 28.404 27.740 -0.034 0.000 1.716 260 C HN 0.952 nan 8.230 nan 0.000 0.440 261 K N 0.674 120.983 120.400 -0.151 0.000 2.152 261 K HA -0.128 4.187 4.320 -0.008 0.000 0.206 261 K C 2.142 178.687 176.600 -0.092 0.000 1.048 261 K CA 1.837 57.899 56.287 -0.375 0.000 0.933 261 K CB -0.265 31.908 32.500 -0.545 0.000 0.721 261 K HN 0.618 nan 8.250 nan 0.000 0.447 262 S N 0.509 116.204 115.700 -0.009 0.000 2.423 262 S HA -0.094 4.371 4.470 -0.008 0.000 0.231 262 S C 1.760 176.452 174.600 0.153 0.000 1.014 262 S CA 1.270 59.517 58.200 0.078 0.000 0.965 262 S CB -0.075 63.156 63.200 0.051 0.000 0.785 262 S HN 0.278 nan 8.310 nan 0.000 0.495 263 S N 1.696 117.468 115.700 0.120 0.000 2.382 263 S HA -0.116 4.349 4.470 -0.008 0.000 0.228 263 S C 1.427 176.187 174.600 0.267 0.000 1.027 263 S CA 1.289 59.583 58.200 0.157 0.000 0.991 263 S CB -0.521 62.737 63.200 0.098 0.000 0.823 263 S HN 0.542 nan 8.310 nan 0.000 0.469 264 D N 1.557 122.126 120.400 0.283 0.000 2.178 264 D HA 0.025 4.661 4.640 -0.008 0.000 0.202 264 D C 1.810 178.303 176.300 0.322 0.000 0.974 264 D CA 0.639 54.843 54.000 0.339 0.000 0.841 264 D CB -0.312 40.781 40.800 0.487 0.000 0.953 264 D HN 0.331 nan 8.370 nan 0.000 0.478 265 L N -0.162 121.252 121.223 0.318 0.000 2.156 265 L HA -0.069 4.267 4.340 -0.008 0.000 0.208 265 L C 2.461 179.474 176.870 0.238 0.000 1.095 265 L CA 0.497 55.489 54.840 0.254 0.000 0.770 265 L CB -0.214 41.962 42.059 0.194 0.000 0.914 265 L HN 0.216 nan 8.230 nan 0.000 0.439 266 W N 1.508 122.874 121.300 0.109 0.000 2.355 266 W HA -0.251 4.404 4.660 -0.007 0.000 0.309 266 W C 2.386 178.982 176.519 0.127 0.000 1.206 266 W CA 1.959 59.362 57.345 0.096 0.000 1.284 266 W CB -0.160 29.341 29.460 0.068 0.000 1.145 266 W HN 0.172 nan 8.180 nan 0.000 0.502 267 A N 1.041 124.103 122.820 0.403 0.000 1.933 267 A HA -0.230 4.085 4.320 -0.008 0.000 0.218 267 A C 2.009 179.685 177.584 0.154 0.000 1.175 267 A CA 1.858 54.086 52.037 0.318 0.000 0.628 267 A CB -1.237 17.936 19.000 0.290 0.000 0.814 267 A HN 0.370 nan 8.150 nan 0.000 0.444 268 L N 0.258 121.560 121.223 0.132 0.000 2.012 268 L HA -0.085 4.251 4.340 -0.008 0.000 0.210 268 L C 2.363 179.267 176.870 0.057 0.000 1.073 268 L CA 2.531 57.432 54.840 0.102 0.000 0.748 268 L CB -1.098 41.048 42.059 0.145 0.000 0.891 268 L HN 0.289 nan 8.230 nan 0.000 0.431 269 G N -1.287 107.499 108.800 -0.024 0.000 2.440 269 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.218 269 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.218 269 G C 1.564 176.379 174.900 -0.143 0.000 1.154 269 G CA 1.052 46.081 45.100 -0.117 0.000 0.767 269 G HN 0.562 nan 8.290 nan 0.000 0.552 270 C N 0.226 119.415 119.300 -0.185 0.000 2.446 270 C HA 0.085 4.540 4.460 -0.008 0.000 0.277 270 C C 2.845 177.901 174.990 0.109 0.000 1.275 270 C CA 0.418 59.371 59.018 -0.108 0.000 1.727 270 C CB -0.939 26.837 27.740 0.061 0.000 2.010 270 C HN 0.478 nan 8.230 nan 0.000 0.486 271 I N 0.780 121.435 120.570 0.142 0.000 2.252 271 I HA -0.187 3.979 4.170 -0.008 0.000 0.245 271 I C 2.255 178.420 176.117 0.079 0.000 1.102 271 I CA 1.655 63.020 61.300 0.109 0.000 1.385 271 I CB -0.379 37.639 38.000 0.031 0.000 1.064 271 I HN 0.282 nan 8.210 nan 0.000 0.414 272 I N -0.227 120.402 120.570 0.099 0.000 2.163 272 I HA -0.357 3.808 4.170 -0.008 0.000 0.243 272 I C 2.634 178.844 176.117 0.155 0.000 1.085 272 I CA 1.701 63.067 61.300 0.109 0.000 1.347 272 I CB -0.566 37.499 38.000 0.109 0.000 1.044 272 I HN 0.197 nan 8.210 nan 0.000 0.408 273 Y N 1.484 121.843 120.300 0.097 0.000 2.128 273 Y HA -0.366 4.180 4.550 -0.007 0.000 0.284 273 Y C 2.768 178.719 175.900 0.085 0.000 1.154 273 Y CA 2.213 60.440 58.100 0.212 0.000 1.149 273 Y CB -0.450 37.978 38.460 -0.053 0.000 0.976 273 Y HN 0.175 nan 8.280 nan 0.000 0.505 274 Q N -0.038 119.908 119.800 0.242 0.000 2.135 274 Q HA -0.199 4.136 4.340 -0.008 0.000 0.204 274 Q C 2.205 178.152 176.000 -0.089 0.000 0.981 274 Q CA 2.046 57.911 55.803 0.102 0.000 0.856 274 Q CB -0.278 28.532 28.738 0.119 0.000 0.902 274 Q HN 0.638 nan 8.270 nan 0.000 0.425 275 L N -0.420 120.706 121.223 -0.163 0.000 2.012 275 L HA -0.205 4.131 4.340 -0.008 0.000 0.210 275 L C 2.357 179.094 176.870 -0.221 0.000 1.073 275 L CA 1.061 55.689 54.840 -0.353 0.000 0.748 275 L CB -0.435 41.440 42.059 -0.308 0.000 0.891 275 L HN 0.171 nan 8.230 nan 0.000 0.431 276 V N -0.467 119.286 119.914 -0.268 0.000 2.407 276 V HA -0.095 4.021 4.120 -0.008 0.000 0.245 276 V C 2.471 178.253 176.094 -0.520 0.000 1.041 276 V CA 1.618 63.609 62.300 -0.515 0.000 1.040 276 V CB -0.528 30.546 31.823 -1.248 0.000 0.671 276 V HN 0.432 nan 8.190 nan 0.000 0.455 277 A N -0.910 121.650 122.820 -0.433 0.000 2.132 277 A HA 0.395 4.710 4.320 -0.008 0.000 0.213 277 A C 2.105 179.611 177.584 -0.130 0.000 1.154 277 A CA 1.300 53.159 52.037 -0.297 0.000 0.753 277 A CB -0.206 18.536 19.000 -0.431 0.000 0.826 277 A HN 1.106 nan 8.150 nan 0.000 0.469 278 G N -1.836 106.905 108.800 -0.097 0.000 2.225 278 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.254 278 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.254 278 G C 0.062 174.967 174.900 0.008 0.000 0.988 278 G CA 0.463 45.542 45.100 -0.033 0.000 0.625 278 G HN 0.583 nan 8.290 nan 0.000 0.527 279 L N 0.997 122.249 121.223 0.049 0.000 2.424 279 L HA 0.540 4.876 4.340 -0.008 0.000 0.258 279 L C -2.291 174.672 176.870 0.156 0.000 0.995 279 L CA -2.574 52.315 54.840 0.082 0.000 0.821 279 L CB 2.693 44.795 42.059 0.071 0.000 1.383 279 L HN -0.138 nan 8.230 nan 0.000 0.410 280 P HA 0.120 nan 4.420 nan 0.000 0.272 280 P C -2.319 174.809 177.300 -0.286 0.000 1.230 280 P CA -1.225 61.841 63.100 -0.056 0.000 0.788 280 P CB 0.173 31.758 31.700 -0.191 0.000 0.949 281 P HA -0.055 nan 4.420 nan 0.000 0.217 281 P C -0.022 176.644 177.300 -1.057 0.000 1.151 281 P CA 1.404 63.600 63.100 -1.508 0.000 0.828 281 P CB 0.027 30.310 31.700 -2.361 0.000 0.788 282 F N 1.054 120.790 119.950 -0.358 0.000 2.361 282 F HA 0.449 4.972 4.527 -0.007 0.000 0.364 282 F C 1.003 176.701 175.800 -0.171 0.000 1.117 282 F CA -0.628 57.250 58.000 -0.203 0.000 1.071 282 F CB 1.092 40.010 39.000 -0.136 0.000 1.188 282 F HN -0.337 nan 8.300 nan 0.000 0.464 283 R N 2.439 122.943 120.500 0.006 0.000 2.621 283 R HA 0.935 5.271 4.340 -0.008 0.000 0.284 283 R C -1.138 175.153 176.300 -0.014 0.000 0.998 283 R CA -1.142 54.942 56.100 -0.028 0.000 0.895 283 R CB 2.428 32.702 30.300 -0.043 0.000 1.195 283 R HN 0.740 nan 8.270 nan 0.000 0.450 284 A N 0.454 123.256 122.820 -0.031 0.000 2.564 284 A HA 0.576 4.892 4.320 -0.008 0.000 0.291 284 A C 0.566 178.129 177.584 -0.035 0.000 1.102 284 A CA -0.274 51.747 52.037 -0.027 0.000 0.660 284 A CB 0.868 19.849 19.000 -0.032 0.000 1.283 284 A HN 0.721 nan 8.150 nan 0.000 0.430 285 G N -0.249 108.538 108.800 -0.022 0.000 2.470 285 G HA2 0.204 4.160 3.960 -0.008 0.000 0.220 285 G HA3 0.204 4.160 3.960 -0.008 0.000 0.220 285 G C 0.366 175.247 174.900 -0.032 0.000 1.121 285 G CA 1.520 46.608 45.100 -0.020 0.000 0.766 285 G HN 1.470 nan 8.290 nan 0.000 0.553 286 N N -2.829 115.843 118.700 -0.047 0.000 2.934 286 N HA 0.196 4.932 4.740 -0.008 0.000 0.253 286 N C 0.257 175.678 175.510 -0.148 0.000 1.466 286 N CA -0.636 52.373 53.050 -0.068 0.000 0.858 286 N CB 0.746 39.218 38.487 -0.026 0.000 1.459 286 N HN -0.104 nan 8.380 nan 0.000 0.532 287 E N -1.091 118.977 120.200 -0.221 0.000 2.085 287 E HA -0.230 4.115 4.350 -0.008 0.000 0.194 287 E C 0.855 177.082 176.600 -0.622 0.000 0.994 287 E CA 1.263 57.343 56.400 -0.534 0.000 0.801 287 E CB -0.240 29.153 29.700 -0.512 0.000 0.743 287 E HN 0.550 nan 8.360 nan 0.000 0.453 288 Y N 1.083 121.201 120.300 -0.303 0.000 2.128 288 Y HA -0.225 4.320 4.550 -0.007 0.000 0.284 288 Y C 1.855 177.703 175.900 -0.087 0.000 1.154 288 Y CA 1.548 59.584 58.100 -0.106 0.000 1.149 288 Y CB -0.145 38.297 38.460 -0.028 0.000 0.976 288 Y HN -0.015 nan 8.280 nan 0.000 0.505 289 L N -0.549 120.632 121.223 -0.069 0.000 2.217 289 L HA -0.180 4.155 4.340 -0.008 0.000 0.211 289 L C 2.324 179.104 176.870 -0.151 0.000 1.107 289 L CA 0.954 55.735 54.840 -0.097 0.000 0.783 289 L CB -0.439 41.624 42.059 0.007 0.000 0.919 289 L HN 0.300 nan 8.230 nan 0.000 0.442 290 I N -0.970 119.474 120.570 -0.210 0.000 2.163 290 I HA -0.272 3.894 4.170 -0.008 0.000 0.240 290 I C 2.386 178.435 176.117 -0.113 0.000 1.081 290 I CA 1.198 62.394 61.300 -0.174 0.000 1.353 290 I CB -0.309 37.529 38.000 -0.270 0.000 1.054 290 I HN 0.078 nan 8.210 nan 0.000 0.407 291 F N 1.110 120.930 119.950 -0.217 0.000 2.161 291 F HA -0.266 4.256 4.527 -0.008 0.000 0.300 291 F C 2.702 178.306 175.800 -0.327 0.000 1.089 291 F CA 1.332 59.165 58.000 -0.279 0.000 1.282 291 F CB -1.250 37.593 39.000 -0.261 0.000 1.010 291 F HN 0.179 nan 8.300 nan 0.000 0.485 292 Q N 0.317 120.003 119.800 -0.192 0.000 2.050 292 Q HA -0.212 4.124 4.340 -0.008 0.000 0.202 292 Q C 2.175 178.097 176.000 -0.130 0.000 0.980 292 Q CA 1.720 57.384 55.803 -0.232 0.000 0.840 292 Q CB -0.022 28.515 28.738 -0.335 0.000 0.898 292 Q HN 0.359 nan 8.270 nan 0.000 0.424 293 K N -0.035 120.313 120.400 -0.086 0.000 2.097 293 K HA -0.112 4.204 4.320 -0.008 0.000 0.205 293 K C 2.034 178.547 176.600 -0.144 0.000 1.050 293 K CA 1.102 57.387 56.287 -0.003 0.000 0.938 293 K CB -0.071 32.514 32.500 0.143 0.000 0.718 293 K HN 0.246 nan 8.250 nan 0.000 0.442 294 I N 1.591 121.922 120.570 -0.398 0.000 2.179 294 I HA -0.283 3.883 4.170 -0.008 0.000 0.242 294 I C 2.326 178.211 176.117 -0.387 0.000 1.088 294 I CA 1.326 62.187 61.300 -0.732 0.000 1.357 294 I CB -0.359 37.283 38.000 -0.596 0.000 1.051 294 I HN 0.190 nan 8.210 nan 0.000 0.409 295 I N -1.617 118.793 120.570 -0.266 0.000 2.830 295 I HA -0.146 4.019 4.170 -0.008 0.000 0.263 295 I C 1.781 177.836 176.117 -0.102 0.000 1.230 295 I CA 1.398 62.576 61.300 -0.203 0.000 1.480 295 I CB -0.366 37.520 38.000 -0.190 0.000 1.095 295 I HN 0.054 nan 8.210 nan 0.000 0.455 296 K N 0.803 121.167 120.400 -0.060 0.000 2.374 296 K HA 0.267 4.583 4.320 -0.008 0.000 0.196 296 K C 0.362 177.014 176.600 0.087 0.000 1.023 296 K CA -0.323 55.968 56.287 0.008 0.000 1.103 296 K CB 0.453 32.959 32.500 0.009 0.000 0.848 296 K HN 0.135 nan 8.250 nan 0.000 0.528 297 L N 2.043 123.352 121.223 0.144 0.000 3.678 297 L HA -0.220 4.116 4.340 -0.008 0.000 0.425 297 L C -0.465 176.662 176.870 0.428 0.000 1.240 297 L CA 0.915 55.981 54.840 0.377 0.000 0.876 297 L CB -1.236 41.021 42.059 0.330 0.000 1.766 297 L HN 0.229 nan 8.230 nan 0.000 0.917 298 E N 1.040 121.488 120.200 0.413 0.000 1.936 298 E HA 0.438 4.784 4.350 -0.008 0.000 0.267 298 E C -0.615 176.185 176.600 0.332 0.000 1.076 298 E CA -0.393 56.170 56.400 0.271 0.000 0.870 298 E CB 0.285 30.080 29.700 0.159 0.000 1.093 298 E HN 0.435 nan 8.360 nan 0.000 0.411 299 Y N 0.686 120.949 120.300 -0.061 0.000 2.656 299 Y HA 0.526 5.071 4.550 -0.008 0.000 0.334 299 Y C -1.790 173.916 175.900 -0.324 0.000 1.179 299 Y CA -1.530 56.355 58.100 -0.358 0.000 1.050 299 Y CB 0.907 38.803 38.460 -0.941 0.000 1.308 299 Y HN 0.201 nan 8.280 nan 0.000 0.456 300 D N 0.514 120.649 120.400 -0.442 0.000 2.552 300 D HA 0.529 5.164 4.640 -0.008 0.000 0.239 300 D C -1.740 174.383 176.300 -0.296 0.000 1.139 300 D CA -0.615 53.113 54.000 -0.452 0.000 0.914 300 D CB 1.720 42.407 40.800 -0.189 0.000 1.461 300 D HN 0.369 nan 8.370 nan 0.000 0.462 301 F N 0.451 120.320 119.950 -0.134 0.000 2.404 301 F HA 0.425 4.947 4.527 -0.008 0.000 0.339 301 F C -1.646 174.116 175.800 -0.064 0.000 1.105 301 F CA -1.595 56.327 58.000 -0.130 0.000 1.087 301 F CB 0.966 39.742 39.000 -0.374 0.000 1.143 301 F HN 0.109 nan 8.300 nan 0.000 0.491 302 P HA 0.075 nan 4.420 nan 0.000 0.272 302 P C 0.197 177.560 177.300 0.105 0.000 1.240 302 P CA -0.260 62.900 63.100 0.101 0.000 0.791 302 P CB 0.881 32.619 31.700 0.063 0.000 0.978 303 E N 1.541 121.772 120.200 0.051 0.000 2.058 303 E HA -0.220 4.126 4.350 -0.008 0.000 0.194 303 E C 1.490 178.107 176.600 0.028 0.000 0.997 303 E CA 1.478 57.898 56.400 0.033 0.000 0.801 303 E CB -0.508 29.202 29.700 0.016 0.000 0.746 303 E HN 0.558 nan 8.360 nan 0.000 0.450 304 K N 0.200 120.599 120.400 -0.001 0.000 2.486 304 K HA -0.021 4.295 4.320 -0.008 0.000 0.194 304 K C 0.125 176.649 176.600 -0.128 0.000 1.033 304 K CA -0.374 55.885 56.287 -0.048 0.000 1.004 304 K CB -0.167 32.286 32.500 -0.077 0.000 0.798 304 K HN -0.085 nan 8.250 nan 0.000 0.495 305 F N 2.250 122.045 119.950 -0.259 0.000 2.549 305 F HA -0.108 4.415 4.527 -0.006 0.000 0.400 305 F C -0.395 175.227 175.800 -0.296 0.000 1.011 305 F CA -0.018 57.755 58.000 -0.378 0.000 1.148 305 F CB -0.050 38.837 39.000 -0.188 0.000 0.993 305 F HN -0.103 nan 8.300 nan 0.000 0.540 306 F N 8.074 127.981 119.950 -0.070 0.000 2.512 306 F HA -0.006 4.517 4.527 -0.007 0.000 0.406 306 F C -1.209 174.649 175.800 0.096 0.000 0.990 306 F CA -1.660 56.346 58.000 0.010 0.000 1.137 306 F CB -0.700 38.288 39.000 -0.021 0.000 0.960 306 F HN 0.429 nan 8.300 nan 0.000 0.533 307 P HA -0.212 nan 4.420 nan 0.000 0.216 307 P C 1.297 178.656 177.300 0.098 0.000 1.153 307 P CA 1.999 65.163 63.100 0.106 0.000 0.858 307 P CB 0.152 31.900 31.700 0.081 0.000 0.789 308 K N -0.877 119.627 120.400 0.174 0.000 2.155 308 K HA 0.004 4.319 4.320 -0.008 0.000 0.203 308 K C 2.132 178.769 176.600 0.061 0.000 1.052 308 K CA 1.210 57.627 56.287 0.217 0.000 0.948 308 K CB -0.499 32.206 32.500 0.341 0.000 0.728 308 K HN 0.039 nan 8.250 nan 0.000 0.448 309 A N 1.671 124.394 122.820 -0.162 0.000 1.898 309 A HA -0.179 4.136 4.320 -0.008 0.000 0.216 309 A C 2.095 179.663 177.584 -0.026 0.000 1.181 309 A CA 1.404 53.115 52.037 -0.542 0.000 0.620 309 A CB -0.442 18.262 19.000 -0.493 0.000 0.819 309 A HN 0.243 nan 8.150 nan 0.000 0.442 310 R N -0.050 120.502 120.500 0.087 0.000 2.091 310 R HA -0.232 4.103 4.340 -0.008 0.000 0.238 310 R C 1.863 177.966 176.300 -0.328 0.000 1.136 310 R CA 2.209 58.053 56.100 -0.427 0.000 0.959 310 R CB -0.537 29.290 30.300 -0.790 0.000 0.856 310 R HN 0.554 nan 8.270 nan 0.000 0.437 311 D N -0.257 120.061 120.400 -0.137 0.000 2.117 311 D HA -0.195 4.441 4.640 -0.008 0.000 0.197 311 D C 1.917 178.230 176.300 0.021 0.000 0.987 311 D CA 1.172 55.171 54.000 -0.001 0.000 0.829 311 D CB -0.015 40.873 40.800 0.147 0.000 0.961 311 D HN 0.237 nan 8.370 nan 0.000 0.460 312 L N -0.016 121.103 121.223 -0.172 0.000 2.017 312 L HA -0.095 4.241 4.340 -0.008 0.000 0.208 312 L C 2.194 178.983 176.870 -0.134 0.000 1.073 312 L CA 1.385 55.971 54.840 -0.423 0.000 0.745 312 L CB -0.659 40.964 42.059 -0.727 0.000 0.894 312 L HN 0.040 nan 8.230 nan 0.000 0.432 313 V N -0.026 119.862 119.914 -0.043 0.000 2.332 313 V HA -0.311 3.804 4.120 -0.008 0.000 0.248 313 V C 2.529 178.693 176.094 0.116 0.000 1.055 313 V CA 2.131 64.478 62.300 0.078 0.000 1.038 313 V CB -0.719 31.270 31.823 0.277 0.000 0.651 313 V HN 0.527 nan 8.190 nan 0.000 0.450 314 E N -0.280 120.011 120.200 0.152 0.000 2.204 314 E HA -0.213 4.133 4.350 -0.008 0.000 0.195 314 E C 2.108 178.774 176.600 0.110 0.000 0.990 314 E CA 0.943 57.445 56.400 0.169 0.000 0.821 314 E CB -0.105 29.651 29.700 0.093 0.000 0.750 314 E HN 0.573 nan 8.360 nan 0.000 0.477 315 K N -0.056 120.389 120.400 0.075 0.000 2.418 315 K HA 0.044 4.360 4.320 -0.008 0.000 0.195 315 K C 1.650 178.291 176.600 0.068 0.000 1.035 315 K CA 0.332 56.666 56.287 0.080 0.000 1.003 315 K CB 0.373 32.931 32.500 0.097 0.000 0.793 315 K HN 0.108 nan 8.250 nan 0.000 0.494 316 L N -0.036 121.209 121.223 0.036 0.000 2.467 316 L HA 0.126 4.461 4.340 -0.008 0.000 0.213 316 L C 0.684 177.540 176.870 -0.023 0.000 1.053 316 L CA 0.079 54.932 54.840 0.021 0.000 0.847 316 L CB 0.269 42.322 42.059 -0.011 0.000 1.075 316 L HN 0.023 nan 8.230 nan 0.000 0.479 317 L N 2.107 123.241 121.223 -0.148 0.000 2.423 317 L HA 0.220 4.555 4.340 -0.008 0.000 0.249 317 L C -0.922 176.023 176.870 0.126 0.000 1.276 317 L CA -0.256 54.363 54.840 -0.368 0.000 1.199 317 L CB 0.000 41.677 42.059 -0.638 0.000 1.407 317 L HN -0.069 nan 8.230 nan 0.000 0.410 318 V N 2.374 122.483 119.914 0.324 0.000 2.487 318 V HA 0.213 4.329 4.120 -0.008 0.000 0.298 318 V C 1.105 177.417 176.094 0.364 0.000 1.028 318 V CA -0.543 61.936 62.300 0.297 0.000 0.860 318 V CB 2.356 34.293 31.823 0.189 0.000 0.991 318 V HN 0.546 nan 8.190 nan 0.000 0.427 319 L N 1.356 122.735 121.223 0.259 0.000 2.046 319 L HA -0.036 4.300 4.340 -0.008 0.000 0.208 319 L C 1.230 178.127 176.870 0.045 0.000 1.077 319 L CA 1.215 56.128 54.840 0.121 0.000 0.747 319 L CB -0.087 42.010 42.059 0.063 0.000 0.896 319 L HN 0.709 nan 8.230 nan 0.000 0.432 320 D N 0.608 121.045 120.400 0.062 0.000 2.342 320 D HA 0.114 4.749 4.640 -0.008 0.000 0.260 320 D C 0.998 177.329 176.300 0.053 0.000 1.278 320 D CA 0.409 54.430 54.000 0.035 0.000 0.910 320 D CB 1.587 42.408 40.800 0.035 0.000 1.079 320 D HN 0.152 nan 8.370 nan 0.000 0.496 321 A N 3.144 125.979 122.820 0.025 0.000 2.076 321 A HA -0.173 4.143 4.320 -0.008 0.000 0.220 321 A C 1.958 179.565 177.584 0.038 0.000 1.160 321 A CA 1.967 54.026 52.037 0.038 0.000 0.653 321 A CB -0.622 18.377 19.000 -0.002 0.000 0.801 321 A HN 0.660 nan 8.150 nan 0.000 0.455 322 T N -3.657 110.913 114.554 0.025 0.000 3.129 322 T HA 0.140 4.485 4.350 -0.008 0.000 0.251 322 T C 1.151 175.869 174.700 0.029 0.000 1.117 322 T CA 0.771 62.883 62.100 0.020 0.000 1.034 322 T CB -0.047 68.826 68.868 0.010 0.000 0.968 322 T HN 0.439 nan 8.240 nan 0.000 0.526 323 K N 0.702 121.129 120.400 0.046 0.000 2.387 323 K HA 0.243 4.558 4.320 -0.008 0.000 0.203 323 K C 0.245 176.885 176.600 0.067 0.000 1.030 323 K CA -0.283 56.035 56.287 0.053 0.000 1.099 323 K CB 0.796 33.331 32.500 0.057 0.000 0.863 323 K HN 0.342 nan 8.250 nan 0.000 0.529 324 R N 1.439 121.984 120.500 0.074 0.000 2.389 324 R HA 0.142 4.478 4.340 -0.008 0.000 0.295 324 R C -0.111 176.216 176.300 0.045 0.000 1.075 324 R CA -0.628 55.522 56.100 0.084 0.000 1.005 324 R CB 0.495 30.866 30.300 0.119 0.000 0.987 324 R HN -0.068 nan 8.270 nan 0.000 0.452 325 L N 2.504 123.755 121.223 0.048 0.000 2.513 325 L HA 0.091 4.427 4.340 -0.008 0.000 0.272 325 L C 1.206 178.048 176.870 -0.047 0.000 1.187 325 L CA 1.910 56.765 54.840 0.026 0.000 0.895 325 L CB 0.630 42.733 42.059 0.074 0.000 1.147 325 L HN 0.960 nan 8.230 nan 0.000 0.483 326 G N 2.053 110.770 108.800 -0.138 0.000 2.259 326 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.217 326 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.217 326 G C 0.482 175.180 174.900 -0.338 0.000 1.001 326 G CA -0.025 44.836 45.100 -0.399 0.000 0.627 326 G HN 1.131 nan 8.290 nan 0.000 0.501 327 C N 0.646 119.867 119.300 -0.132 0.000 2.649 327 C HA 0.744 5.199 4.460 -0.008 0.000 0.377 327 C C 1.841 176.804 174.990 -0.044 0.000 1.321 327 C CA 0.607 59.585 59.018 -0.066 0.000 2.368 327 C CB 0.814 28.543 27.740 -0.018 0.000 2.597 327 C HN 0.544 nan 8.230 nan 0.000 0.678 328 E N 0.336 120.526 120.200 -0.017 0.000 2.110 328 E HA -0.173 4.173 4.350 -0.008 0.000 0.193 328 E C 1.831 178.430 176.600 -0.002 0.000 0.988 328 E CA 1.905 58.305 56.400 -0.001 0.000 0.804 328 E CB -0.115 29.587 29.700 0.004 0.000 0.745 328 E HN 0.792 nan 8.360 nan 0.000 0.458 329 E N -0.164 120.034 120.200 -0.003 0.000 2.338 329 E HA -0.072 4.274 4.350 -0.008 0.000 0.197 329 E C 1.098 177.700 176.600 0.004 0.000 1.007 329 E CA 0.739 57.140 56.400 0.002 0.000 0.849 329 E CB 0.188 29.890 29.700 0.003 0.000 0.774 329 E HN 0.176 nan 8.360 nan 0.000 0.506 330 M N 0.122 119.721 119.600 -0.001 0.000 2.405 330 M HA 0.120 4.595 4.480 -0.008 0.000 0.292 330 M C -0.354 175.945 176.300 -0.002 0.000 1.111 330 M CA 0.326 55.627 55.300 0.003 0.000 0.979 330 M CB 0.556 33.158 32.600 0.004 0.000 1.426 330 M HN -0.106 nan 8.290 nan 0.000 0.509 331 E N -0.059 120.140 120.200 -0.002 0.000 3.181 331 E HA -0.134 4.211 4.350 -0.008 0.000 0.293 331 E C 0.715 177.315 176.600 0.001 0.000 0.936 331 E CA 0.951 57.354 56.400 0.005 0.000 0.975 331 E CB -2.244 27.462 29.700 0.011 0.000 1.496 331 E HN 0.741 nan 8.360 nan 0.000 0.429 332 G N -0.459 108.325 108.800 -0.027 0.000 2.568 332 G HA2 -0.354 3.602 3.960 -0.008 0.000 0.222 332 G HA3 -0.354 3.602 3.960 -0.008 0.000 0.222 332 G C 0.337 175.168 174.900 -0.115 0.000 1.321 332 G CA 0.028 45.109 45.100 -0.031 0.000 0.893 332 G HN 0.097 nan 8.290 nan 0.000 0.569 333 Y N 1.883 122.176 120.300 -0.012 0.000 2.457 333 Y HA 0.181 4.727 4.550 -0.008 0.000 0.292 333 Y C 2.942 178.769 175.900 -0.122 0.000 1.125 333 Y CA 1.937 59.998 58.100 -0.066 0.000 1.254 333 Y CB -0.318 38.084 38.460 -0.097 0.000 1.012 333 Y HN 0.745 nan 8.280 nan 0.000 0.555 334 G N 1.293 110.108 108.800 0.025 0.000 2.545 334 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.217 334 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.217 334 G C -0.541 174.350 174.900 -0.016 0.000 1.218 334 G CA 1.067 46.154 45.100 -0.022 0.000 0.787 334 G HN 0.266 nan 8.290 nan 0.000 0.571 335 P HA -0.052 nan 4.420 nan 0.000 0.216 335 P C 2.009 179.368 177.300 0.099 0.000 1.150 335 P CA 0.536 63.666 63.100 0.050 0.000 0.837 335 P CB -0.094 31.629 31.700 0.039 0.000 0.786 336 L N 0.335 121.587 121.223 0.048 0.000 2.017 336 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 336 L C 1.853 178.851 176.870 0.212 0.000 1.073 336 L CA 2.067 56.982 54.840 0.125 0.000 0.745 336 L CB -1.163 40.885 42.059 -0.018 0.000 0.894 336 L HN -0.192 nan 8.230 nan 0.000 0.432 337 K N -0.393 119.954 120.400 -0.088 0.000 2.283 337 K HA 0.026 4.341 4.320 -0.008 0.000 0.202 337 K C 1.838 178.541 176.600 0.171 0.000 1.048 337 K CA 0.952 57.017 56.287 -0.370 0.000 0.948 337 K CB -0.306 31.447 32.500 -1.245 0.000 0.742 337 K HN 0.462 nan 8.250 nan 0.000 0.458 338 A N 1.030 123.956 122.820 0.177 0.000 2.235 338 A HA -0.079 4.236 4.320 -0.008 0.000 0.208 338 A C 0.477 178.252 177.584 0.318 0.000 1.172 338 A CA 0.091 52.270 52.037 0.236 0.000 0.786 338 A CB -0.541 18.536 19.000 0.127 0.000 0.804 338 A HN 0.282 nan 8.150 nan 0.000 0.479 339 H N 0.595 119.885 119.070 0.367 0.000 2.972 339 H HA 0.048 4.599 4.556 -0.008 0.000 0.343 339 H C -1.710 173.779 175.328 0.269 0.000 1.054 339 H CA -0.966 55.262 56.048 0.301 0.000 1.412 339 H CB 0.991 30.944 29.762 0.318 0.000 1.385 339 H HN 0.014 nan 8.280 nan 0.000 0.600 340 P HA -0.198 nan 4.420 nan 0.000 0.217 340 P C 1.413 178.825 177.300 0.187 0.000 1.148 340 P CA 1.047 64.153 63.100 0.010 0.000 0.828 340 P CB -0.200 31.427 31.700 -0.122 0.000 0.783 341 F N -0.551 119.528 119.950 0.216 0.000 2.202 341 F HA -0.144 4.379 4.527 -0.007 0.000 0.301 341 F C 1.273 176.992 175.800 -0.135 0.000 1.082 341 F CA 1.351 59.328 58.000 -0.038 0.000 1.313 341 F CB -0.618 38.229 39.000 -0.254 0.000 1.024 341 F HN -0.180 nan 8.300 nan 0.000 0.495 342 F N 0.402 120.456 119.950 0.173 0.000 2.645 342 F HA 0.169 4.691 4.527 -0.008 0.000 0.300 342 F C 1.968 177.792 175.800 0.039 0.000 1.115 342 F CA 0.064 58.085 58.000 0.035 0.000 1.355 342 F CB -1.238 38.006 39.000 0.407 0.000 1.026 342 F HN 0.099 nan 8.300 nan 0.000 0.536 343 E N 1.114 121.409 120.200 0.159 0.000 2.086 343 E HA -0.269 4.077 4.350 -0.008 0.000 0.200 343 E C 1.959 178.596 176.600 0.061 0.000 1.012 343 E CA 2.086 58.558 56.400 0.120 0.000 0.812 343 E CB -0.084 29.653 29.700 0.062 0.000 0.743 343 E HN 0.349 nan 8.360 nan 0.000 0.453 344 S N -0.084 115.606 115.700 -0.016 0.000 2.650 344 S HA 0.116 4.582 4.470 -0.008 0.000 0.219 344 S C 0.523 175.065 174.600 -0.097 0.000 0.960 344 S CA -0.318 57.852 58.200 -0.049 0.000 0.925 344 S CB 0.261 63.417 63.200 -0.074 0.000 0.775 344 S HN 0.077 nan 8.310 nan 0.000 0.525 345 V N 2.629 122.453 119.914 -0.150 0.000 2.614 345 V HA 0.240 4.356 4.120 -0.008 0.000 0.291 345 V C 0.377 176.261 176.094 -0.350 0.000 1.049 345 V CA -0.075 61.994 62.300 -0.385 0.000 1.038 345 V CB 1.122 32.440 31.823 -0.840 0.000 0.980 345 V HN 0.376 nan 8.190 nan 0.000 0.481 346 T N 5.323 119.705 114.554 -0.288 0.000 2.781 346 T HA 0.179 4.524 4.350 -0.008 0.000 0.305 346 T C 0.413 175.017 174.700 -0.161 0.000 1.001 346 T CA -0.072 61.948 62.100 -0.133 0.000 0.950 346 T CB 0.271 69.110 68.868 -0.048 0.000 0.955 346 T HN 0.726 nan 8.240 nan 0.000 0.471 347 W N 1.320 122.621 121.300 0.000 0.000 2.678 347 W HA 0.071 4.727 4.660 -0.006 0.000 0.256 347 W C 2.157 178.687 176.519 0.018 0.000 1.280 347 W CA -0.083 57.258 57.345 -0.007 0.000 1.345 347 W CB 0.138 29.589 29.460 -0.015 0.000 1.118 347 W HN 0.627 nan 8.180 nan 0.000 0.629 348 E N 1.291 121.612 120.200 0.201 0.000 2.106 348 E HA -0.186 4.159 4.350 -0.008 0.000 0.192 348 E C 1.029 177.683 176.600 0.090 0.000 0.984 348 E CA 1.449 57.929 56.400 0.134 0.000 0.806 348 E CB -0.175 29.579 29.700 0.089 0.000 0.750 348 E HN 0.205 nan 8.360 nan 0.000 0.458 349 N N -0.635 118.104 118.700 0.064 0.000 2.595 349 N HA 0.029 4.765 4.740 -0.008 0.000 0.291 349 N C 0.382 175.907 175.510 0.025 0.000 1.706 349 N CA -0.049 53.013 53.050 0.020 0.000 0.867 349 N CB -0.702 37.768 38.487 -0.027 0.000 1.414 349 N HN 0.120 nan 8.380 nan 0.000 0.492 350 L N 0.604 121.885 121.223 0.097 0.000 2.081 350 L HA -0.211 4.124 4.340 -0.008 0.000 0.212 350 L C 2.649 179.673 176.870 0.258 0.000 1.080 350 L CA 1.722 56.654 54.840 0.154 0.000 0.754 350 L CB -0.532 41.620 42.059 0.154 0.000 0.893 350 L HN 0.497 nan 8.230 nan 0.000 0.433 351 H N -0.287 118.775 119.070 -0.014 0.000 2.521 351 H HA -0.117 4.435 4.556 -0.007 0.000 0.286 351 H C 1.498 176.581 175.328 -0.408 0.000 1.034 351 H CA 1.108 56.945 56.048 -0.352 0.000 1.278 351 H CB 0.060 29.482 29.762 -0.566 0.000 1.386 351 H HN 0.464 nan 8.280 nan 0.000 0.567 352 Q N 0.510 120.008 119.800 -0.504 0.000 2.282 352 Q HA 0.144 4.479 4.340 -0.008 0.000 0.206 352 Q C 0.179 176.131 176.000 -0.079 0.000 0.878 352 Q CA -0.211 55.369 55.803 -0.372 0.000 0.944 352 Q CB 0.812 29.312 28.738 -0.397 0.000 1.100 352 Q HN 0.545 nan 8.270 nan 0.000 0.509 353 Q N 0.465 120.312 119.800 0.077 0.000 2.340 353 Q HA 0.177 4.512 4.340 -0.008 0.000 0.249 353 Q C -0.536 175.567 176.000 0.172 0.000 0.957 353 Q CA 0.120 56.008 55.803 0.142 0.000 0.882 353 Q CB 1.070 29.953 28.738 0.242 0.000 1.235 353 Q HN -0.004 nan 8.270 nan 0.000 0.439 354 T N 4.149 118.696 114.554 -0.012 0.000 2.779 354 T HA 0.226 4.571 4.350 -0.008 0.000 0.296 354 T C -2.219 172.217 174.700 -0.440 0.000 0.938 354 T CA -1.214 60.807 62.100 -0.132 0.000 1.119 354 T CB 0.329 69.118 68.868 -0.132 0.000 0.891 354 T HN 0.331 nan 8.240 nan 0.000 0.526 355 P HA 0.204 nan 4.420 nan 0.000 0.269 355 P C -2.238 174.615 177.300 -0.746 0.000 1.209 355 P CA -1.246 61.123 63.100 -1.218 0.000 0.776 355 P CB -0.266 30.874 31.700 -0.934 0.000 0.876 356 P HA 0.082 nan 4.420 nan 0.000 0.271 356 P C -0.345 176.775 177.300 -0.300 0.000 1.218 356 P CA -0.150 62.703 63.100 -0.411 0.000 0.780 356 P CB 0.700 32.196 31.700 -0.341 0.000 0.901 357 K N 2.805 123.073 120.400 -0.221 0.000 2.401 357 K HA 0.144 4.459 4.320 -0.008 0.000 0.278 357 K C -0.164 176.324 176.600 -0.187 0.000 1.018 357 K CA -0.381 55.799 56.287 -0.179 0.000 0.981 357 K CB 0.072 32.494 32.500 -0.131 0.000 0.933 357 K HN 0.462 nan 8.250 nan 0.000 0.477 358 L N 5.529 126.627 121.223 -0.209 0.000 2.369 358 L HA 0.022 4.358 4.340 -0.008 0.000 0.279 358 L C 0.976 177.760 176.870 -0.142 0.000 1.108 358 L CA -0.181 54.499 54.840 -0.266 0.000 0.852 358 L CB 0.411 42.261 42.059 -0.348 0.000 1.169 358 L HN 1.015 nan 8.230 nan 0.000 0.452 359 T N 0.000 114.477 114.554 -0.128 0.000 3.816 359 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 359 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 359 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 359 T HN 0.000 nan 8.240 nan 0.000 0.658