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 1jjc_1_A DATA FIRST_RESID 85 DATA SEQUENCE RVDVSLPGAS LFSGGLHPIT LMERELVEIF RALGYQAVEG PEVESEFFNF DATA SEQUENCE DALNIPEHHP ARDMWDTFWL TGEGFRLEGP LGEEVEGRLL LRTHTSPMQV DATA SEQUENCE RYMVAHTPPF RIVVPGRVFR FEQTDATHEA VFHQLEGLVV GEGIAMAHLK DATA SEQUENCE GAIYELAQAL FGPDSKVRFQ PVYFPFVEPG AQFAVWWPEG GKWLELGGAG DATA SEQUENCE MVHPKVFQAV DAYRERLGLP PAYRGVTGFA FGLGVERLAM LRYGIPDIRY DATA SEQUENCE FFGGRLKFLE QFKGVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 85 R HA 0.000 nan 4.340 nan 0.000 0.208 85 R C 0.000 176.297 176.300 -0.006 0.000 0.893 85 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 85 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 86 V N 1.017 120.927 119.914 -0.006 0.000 2.888 86 V HA 0.266 4.386 4.120 0.000 0.000 0.309 86 V C -1.127 174.963 176.094 -0.008 0.000 1.114 86 V CA -0.842 61.454 62.300 -0.007 0.000 0.940 86 V CB 1.892 33.710 31.823 -0.008 0.000 1.021 86 V HN 0.740 nan 8.190 nan 0.000 0.426 87 D N 2.556 122.951 120.400 -0.009 0.000 2.383 87 D HA 0.104 4.745 4.640 0.000 0.000 0.245 87 D C 1.104 177.398 176.300 -0.010 0.000 1.263 87 D CA -0.012 53.983 54.000 -0.009 0.000 0.936 87 D CB 1.498 42.292 40.800 -0.010 0.000 1.053 87 D HN 0.501 nan 8.370 nan 0.000 0.507 88 V N 1.979 121.887 119.914 -0.010 0.000 3.444 88 V HA -0.075 4.046 4.120 0.000 0.000 0.271 88 V C 1.609 177.696 176.094 -0.012 0.000 1.188 88 V CA 1.247 63.540 62.300 -0.011 0.000 1.168 88 V CB -0.859 30.958 31.823 -0.009 0.000 0.810 88 V HN 0.491 nan 8.190 nan 0.000 0.500 89 S N -0.717 114.975 115.700 -0.012 0.000 2.577 89 S HA 0.371 4.841 4.470 0.000 0.000 0.219 89 S C 0.435 175.026 174.600 -0.015 0.000 0.962 89 S CA -0.363 57.829 58.200 -0.013 0.000 0.921 89 S CB -0.538 62.655 63.200 -0.012 0.000 0.789 89 S HN 0.535 nan 8.310 nan 0.000 0.497 90 L N 3.301 124.515 121.223 -0.016 0.000 2.371 90 L HA 0.390 4.730 4.340 0.000 0.000 0.272 90 L C -1.728 175.130 176.870 -0.021 0.000 1.124 90 L CA -2.007 52.822 54.840 -0.018 0.000 0.816 90 L CB 0.284 42.333 42.059 -0.017 0.000 1.129 90 L HN 0.181 nan 8.230 nan 0.000 0.448 91 P HA 0.047 nan 4.420 nan 0.000 0.265 91 P C -0.092 177.189 177.300 -0.032 0.000 1.193 91 P CA -0.181 62.901 63.100 -0.030 0.000 0.765 91 P CB 0.673 32.353 31.700 -0.034 0.000 0.823 92 G N 1.480 110.259 108.800 -0.035 0.000 2.543 92 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 92 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 92 G C -0.358 174.513 174.900 -0.047 0.000 1.310 92 G CA -0.403 44.676 45.100 -0.035 0.000 1.025 92 G HN 0.728 nan 8.290 nan 0.000 0.502 93 A N -0.196 122.597 122.820 -0.046 0.000 2.584 93 A HA 0.344 4.664 4.320 0.000 0.000 0.239 93 A C 1.405 178.936 177.584 -0.089 0.000 1.043 93 A CA 0.696 52.698 52.037 -0.060 0.000 0.756 93 A CB -0.117 18.855 19.000 -0.046 0.000 0.963 93 A HN 1.588 nan 8.150 nan 0.000 0.511 94 S N 3.310 118.934 115.700 -0.127 0.000 3.305 94 S HA 0.247 4.718 4.470 0.000 0.000 0.248 94 S C 0.221 174.641 174.600 -0.299 0.000 1.288 94 S CA -0.391 57.689 58.200 -0.200 0.000 1.249 94 S CB -1.077 61.985 63.200 -0.230 0.000 1.116 94 S HN 0.510 nan 8.310 nan 0.000 0.465 95 L N 1.386 122.499 121.223 -0.182 0.000 2.506 95 L HA 0.202 4.542 4.340 0.000 0.000 0.281 95 L C 0.466 177.235 176.870 -0.167 0.000 1.228 95 L CA -0.171 54.586 54.840 -0.139 0.000 0.850 95 L CB 0.063 42.101 42.059 -0.035 0.000 1.110 95 L HN 0.367 nan 8.230 nan 0.000 0.496 96 F N 0.615 120.564 119.950 -0.003 0.000 2.418 96 F HA 0.149 4.677 4.527 0.000 0.000 0.341 96 F C 0.739 176.536 175.800 -0.005 0.000 1.120 96 F CA -0.081 57.917 58.000 -0.003 0.000 1.232 96 F CB 1.113 40.113 39.000 0.000 0.000 1.175 96 F HN 0.441 nan 8.300 nan 0.000 0.569 97 S N 1.604 117.428 115.700 0.207 0.000 2.530 97 S HA 0.731 5.201 4.470 0.000 0.000 0.322 97 S C -0.110 174.549 174.600 0.098 0.000 1.085 97 S CA -0.777 57.487 58.200 0.107 0.000 1.096 97 S CB 1.052 64.283 63.200 0.052 0.000 0.988 97 S HN 0.869 nan 8.310 nan 0.000 0.466 98 G N 1.432 110.272 108.800 0.067 0.000 2.563 98 G HA2 0.761 4.722 3.960 0.000 0.000 0.283 98 G HA3 0.761 4.722 3.960 0.000 0.000 0.283 98 G C 0.120 175.033 174.900 0.022 0.000 1.309 98 G CA -0.583 44.540 45.100 0.039 0.000 1.022 98 G HN 1.300 nan 8.290 nan 0.000 0.501 99 G N -1.857 106.952 108.800 0.015 0.000 2.601 99 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 99 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 99 G C -1.501 173.405 174.900 0.010 0.000 1.456 99 G CA -0.860 44.245 45.100 0.008 0.000 0.804 99 G HN 0.604 nan 8.290 nan 0.000 0.499 100 L N 1.517 122.741 121.223 0.001 0.000 2.325 100 L HA 0.441 4.781 4.340 0.000 0.000 0.278 100 L C 0.582 177.444 176.870 -0.013 0.000 1.023 100 L CA -1.229 53.614 54.840 0.004 0.000 0.811 100 L CB 1.814 43.868 42.059 -0.008 0.000 1.249 100 L HN 0.646 nan 8.230 nan 0.000 0.431 101 H N 5.256 124.268 119.070 -0.096 0.000 2.897 101 H HA 0.037 4.593 4.556 0.000 0.000 0.347 101 H C -1.736 173.442 175.328 -0.249 0.000 1.068 101 H CA -1.061 54.899 56.048 -0.146 0.000 1.426 101 H CB 1.653 31.351 29.762 -0.107 0.000 1.410 101 H HN 0.393 nan 8.280 nan 0.000 0.597 102 P HA -0.196 nan 4.420 nan 0.000 0.217 102 P C 1.663 178.883 177.300 -0.132 0.000 1.148 102 P CA 0.969 63.670 63.100 -0.664 0.000 0.828 102 P CB 0.380 31.383 31.700 -1.163 0.000 0.783 103 I N -0.028 120.582 120.570 0.066 0.000 2.439 103 I HA -0.115 4.055 4.170 0.000 0.000 0.251 103 I C 2.187 178.216 176.117 -0.147 0.000 1.139 103 I CA 1.495 62.698 61.300 -0.162 0.000 1.438 103 I CB -1.926 35.792 38.000 -0.469 0.000 1.085 103 I HN 0.024 nan 8.210 nan 0.000 0.427 104 T N 1.718 116.234 114.554 -0.063 0.000 2.746 104 T HA -0.097 4.254 4.350 0.000 0.000 0.267 104 T C 2.033 176.711 174.700 -0.037 0.000 1.039 104 T CA 0.927 62.987 62.100 -0.066 0.000 1.142 104 T CB -0.128 68.722 68.868 -0.029 0.000 0.866 104 T HN 0.053 nan 8.240 nan 0.000 0.444 105 L N 0.419 121.627 121.223 -0.024 0.000 2.017 105 L HA 0.065 4.406 4.340 0.000 0.000 0.208 105 L C 2.481 179.399 176.870 0.079 0.000 1.073 105 L CA 1.676 56.529 54.840 0.022 0.000 0.745 105 L CB -1.398 40.657 42.059 -0.006 0.000 0.894 105 L HN 0.302 nan 8.230 nan 0.000 0.432 106 M N -0.052 119.616 119.600 0.113 0.000 2.159 106 M HA -0.196 4.284 4.480 0.000 0.000 0.263 106 M C 2.192 178.484 176.300 -0.013 0.000 1.063 106 M CA 1.558 56.891 55.300 0.054 0.000 1.110 106 M CB -0.360 32.245 32.600 0.008 0.000 1.374 106 M HN 0.297 nan 8.290 nan 0.000 0.411 107 E N -0.599 119.578 120.200 -0.038 0.000 2.072 107 E HA -0.249 4.101 4.350 0.000 0.000 0.191 107 E C 2.246 178.845 176.600 -0.003 0.000 0.985 107 E CA 1.123 57.502 56.400 -0.034 0.000 0.801 107 E CB -0.162 29.492 29.700 -0.077 0.000 0.750 107 E HN 0.555 nan 8.360 nan 0.000 0.452 108 R N 0.771 121.268 120.500 -0.004 0.000 2.073 108 R HA -0.203 4.137 4.340 0.000 0.000 0.234 108 R C 2.343 178.649 176.300 0.010 0.000 1.134 108 R CA 1.962 58.066 56.100 0.007 0.000 0.952 108 R CB -0.194 30.109 30.300 0.005 0.000 0.850 108 R HN 0.213 nan 8.270 nan 0.000 0.433 109 E N 0.310 120.513 120.200 0.004 0.000 2.072 109 E HA -0.187 4.163 4.350 0.000 0.000 0.191 109 E C 2.064 178.649 176.600 -0.026 0.000 0.985 109 E CA 1.122 57.511 56.400 -0.020 0.000 0.801 109 E CB -0.066 29.613 29.700 -0.036 0.000 0.750 109 E HN 0.403 nan 8.360 nan 0.000 0.452 110 L N 0.313 121.540 121.223 0.005 0.000 2.046 110 L HA -0.176 4.164 4.340 0.000 0.000 0.208 110 L C 2.539 179.512 176.870 0.171 0.000 1.077 110 L CA 0.831 55.718 54.840 0.078 0.000 0.747 110 L CB -0.315 41.820 42.059 0.127 0.000 0.896 110 L HN 0.141 nan 8.230 nan 0.000 0.432 111 V N -0.548 119.438 119.914 0.119 0.000 2.427 111 V HA -0.212 3.909 4.120 0.000 0.000 0.248 111 V C 2.508 178.660 176.094 0.098 0.000 1.051 111 V CA 1.463 63.839 62.300 0.127 0.000 1.048 111 V CB -0.416 31.447 31.823 0.068 0.000 0.666 111 V HN 0.417 nan 8.190 nan 0.000 0.456 112 E N -0.020 120.204 120.200 0.040 0.000 2.072 112 E HA -0.137 4.213 4.350 0.000 0.000 0.191 112 E C 2.193 178.777 176.600 -0.027 0.000 0.985 112 E CA 1.232 57.639 56.400 0.012 0.000 0.801 112 E CB -0.220 29.474 29.700 -0.009 0.000 0.750 112 E HN 0.562 nan 8.360 nan 0.000 0.452 113 I N 0.174 120.685 120.570 -0.098 0.000 2.163 113 I HA -0.269 3.901 4.170 0.000 0.000 0.243 113 I C 2.114 178.036 176.117 -0.325 0.000 1.085 113 I CA 1.224 62.370 61.300 -0.257 0.000 1.347 113 I CB -0.287 37.459 38.000 -0.424 0.000 1.044 113 I HN -0.013 nan 8.210 nan 0.000 0.408 114 F N 0.481 120.370 119.950 -0.103 0.000 2.456 114 F HA -0.023 4.505 4.527 0.000 0.000 0.298 114 F C 2.570 178.392 175.800 0.036 0.000 1.104 114 F CA 0.831 58.720 58.000 -0.185 0.000 1.435 114 F CB -0.445 38.315 39.000 -0.401 0.000 1.078 114 F HN -0.138 nan 8.300 nan 0.000 0.546 115 R N -0.011 120.603 120.500 0.188 0.000 2.096 115 R HA -0.105 4.235 4.340 0.000 0.000 0.235 115 R C 2.367 178.755 176.300 0.147 0.000 1.127 115 R CA 1.087 57.292 56.100 0.176 0.000 0.968 115 R CB -0.581 29.783 30.300 0.107 0.000 0.861 115 R HN 0.251 nan 8.270 nan 0.000 0.440 116 A N 0.609 123.480 122.820 0.085 0.000 2.070 116 A HA -0.074 4.246 4.320 0.000 0.000 0.220 116 A C 1.785 179.435 177.584 0.110 0.000 1.159 116 A CA 0.997 53.071 52.037 0.063 0.000 0.656 116 A CB -0.195 18.808 19.000 0.004 0.000 0.800 116 A HN 0.211 nan 8.150 nan 0.000 0.453 117 L N -1.617 119.721 121.223 0.190 0.000 2.628 117 L HA 0.271 4.612 4.340 0.000 0.000 0.229 117 L C 1.523 178.625 176.870 0.386 0.000 1.137 117 L CA 0.496 55.520 54.840 0.306 0.000 0.909 117 L CB 0.036 42.340 42.059 0.409 0.000 1.137 117 L HN 0.542 nan 8.230 nan 0.000 0.470 118 G N -1.375 107.609 108.800 0.306 0.000 2.176 118 G HA2 -0.283 3.677 3.960 0.000 0.000 0.232 118 G HA3 -0.283 3.677 3.960 0.000 0.000 0.232 118 G C -0.087 174.926 174.900 0.188 0.000 0.986 118 G CA -0.531 44.682 45.100 0.190 0.000 0.643 118 G HN 0.176 nan 8.290 nan 0.000 0.522 119 Y N 1.021 121.399 120.300 0.131 0.000 2.304 119 Y HA 0.619 5.170 4.550 0.000 0.000 0.327 119 Y C 0.979 176.909 175.900 0.049 0.000 1.209 119 Y CA -0.276 57.882 58.100 0.097 0.000 1.299 119 Y CB 0.826 39.382 38.460 0.161 0.000 1.249 119 Y HN 0.209 nan 8.280 nan 0.000 0.519 120 Q N 1.321 121.196 119.800 0.126 0.000 2.333 120 Q HA 0.705 5.045 4.340 0.000 0.000 0.267 120 Q C -0.978 175.013 176.000 -0.016 0.000 1.012 120 Q CA -1.142 54.685 55.803 0.040 0.000 0.824 120 Q CB 2.114 30.843 28.738 -0.015 0.000 1.290 120 Q HN 0.795 nan 8.270 nan 0.000 0.449 121 A N 2.206 125.025 122.820 -0.001 0.000 2.320 121 A HA 0.571 4.891 4.320 0.000 0.000 0.287 121 A C -0.222 177.329 177.584 -0.055 0.000 1.181 121 A CA -0.394 51.625 52.037 -0.031 0.000 0.831 121 A CB 0.141 19.141 19.000 -0.001 0.000 1.102 121 A HN 0.499 nan 8.150 nan 0.000 0.513 122 V N 0.571 120.428 119.914 -0.096 0.000 2.876 122 V HA 0.754 4.874 4.120 0.000 0.000 0.312 122 V C -0.638 175.412 176.094 -0.075 0.000 1.085 122 V CA -0.879 61.378 62.300 -0.073 0.000 0.945 122 V CB 1.610 33.383 31.823 -0.083 0.000 1.017 122 V HN 0.900 nan 8.190 nan 0.000 0.428 123 E N 1.745 121.917 120.200 -0.046 0.000 2.249 123 E HA 0.789 5.139 4.350 0.000 0.000 0.263 123 E C -0.093 176.471 176.600 -0.060 0.000 0.950 123 E CA -0.609 55.760 56.400 -0.052 0.000 0.827 123 E CB 2.391 32.074 29.700 -0.030 0.000 1.220 123 E HN 1.086 nan 8.360 nan 0.000 0.411 124 G N 0.839 109.594 108.800 -0.075 0.000 3.013 124 G HA2 0.570 4.530 3.960 0.000 0.000 0.278 124 G HA3 0.570 4.530 3.960 0.000 0.000 0.278 124 G C -2.538 172.326 174.900 -0.059 0.000 1.353 124 G CA -1.163 43.881 45.100 -0.093 0.000 1.043 124 G HN 0.358 nan 8.290 nan 0.000 0.523 125 P HA 0.348 nan 4.420 nan 0.000 0.288 125 P C -0.076 177.227 177.300 0.005 0.000 1.267 125 P CA -0.272 62.823 63.100 -0.008 0.000 0.815 125 P CB 2.868 34.574 31.700 0.010 0.000 0.989 126 E N 0.391 120.616 120.200 0.041 0.000 2.152 126 E HA -0.002 4.348 4.350 0.000 0.000 0.192 126 E C 0.199 176.788 176.600 -0.018 0.000 0.983 126 E CA 0.748 57.199 56.400 0.085 0.000 0.818 126 E CB 0.139 29.939 29.700 0.167 0.000 0.758 126 E HN 0.191 nan 8.360 nan 0.000 0.467 127 V N 2.295 122.189 119.914 -0.033 0.000 2.364 127 V HA 0.134 4.254 4.120 0.000 0.000 0.272 127 V C 0.123 176.234 176.094 0.027 0.000 1.036 127 V CA -0.101 62.158 62.300 -0.070 0.000 0.880 127 V CB 1.223 32.981 31.823 -0.108 0.000 0.991 127 V HN 0.076 nan 8.190 nan 0.000 0.460 128 E N 2.006 122.202 120.200 -0.007 0.000 2.355 128 E HA 0.573 4.923 4.350 0.000 0.000 0.261 128 E C -0.383 176.266 176.600 0.083 0.000 0.943 128 E CA -0.360 56.071 56.400 0.051 0.000 0.806 128 E CB 2.436 32.123 29.700 -0.022 0.000 1.286 128 E HN 0.677 nan 8.360 nan 0.000 0.424 129 S N -0.914 114.885 115.700 0.166 0.000 2.687 129 S HA 0.209 4.679 4.470 0.000 0.000 0.283 129 S C 0.961 175.631 174.600 0.117 0.000 1.170 129 S CA -0.506 57.792 58.200 0.163 0.000 1.008 129 S CB 1.753 65.061 63.200 0.181 0.000 1.026 129 S HN 0.627 nan 8.310 nan 0.000 0.541 130 E N 0.026 120.344 120.200 0.197 0.000 2.153 130 E HA -0.147 4.203 4.350 0.000 0.000 0.194 130 E C 1.431 178.131 176.600 0.166 0.000 0.988 130 E CA 0.932 57.488 56.400 0.260 0.000 0.811 130 E CB -0.200 29.772 29.700 0.453 0.000 0.746 130 E HN 0.762 nan 8.360 nan 0.000 0.466 131 F N 0.364 120.284 119.950 -0.049 0.000 2.095 131 F HA -0.226 4.301 4.527 0.000 0.000 0.298 131 F C 1.562 177.208 175.800 -0.257 0.000 1.104 131 F CA 1.559 59.438 58.000 -0.201 0.000 1.232 131 F CB -0.379 38.375 39.000 -0.410 0.000 0.987 131 F HN 0.017 nan 8.300 nan 0.000 0.475 132 F N 0.247 120.038 119.950 -0.265 0.000 2.187 132 F HA -0.028 4.500 4.527 0.000 0.000 0.295 132 F C 2.405 177.939 175.800 -0.442 0.000 1.091 132 F CA 1.488 59.218 58.000 -0.450 0.000 1.308 132 F CB -1.502 37.343 39.000 -0.259 0.000 1.030 132 F HN 0.016 nan 8.300 nan 0.000 0.487 133 N N -1.002 117.562 118.700 -0.225 0.000 2.188 133 N HA -0.152 4.588 4.740 0.000 0.000 0.184 133 N C 1.208 176.348 175.510 -0.616 0.000 1.018 133 N CA 1.637 54.383 53.050 -0.508 0.000 0.858 133 N CB -0.028 38.010 38.487 -0.749 0.000 0.989 133 N HN 0.079 nan 8.380 nan 0.000 0.426 134 F N -0.717 119.137 119.950 -0.160 0.000 2.362 134 F HA 0.296 4.824 4.527 0.000 0.000 0.264 134 F C 1.920 177.630 175.800 -0.149 0.000 0.905 134 F CA -0.219 57.697 58.000 -0.141 0.000 1.142 134 F CB -0.739 38.237 39.000 -0.039 0.000 1.250 134 F HN -0.153 nan 8.300 nan 0.000 0.771 135 D N 1.027 121.479 120.400 0.086 0.000 2.106 135 D HA -0.200 4.440 4.640 0.000 0.000 0.191 135 D C 2.213 178.408 176.300 -0.175 0.000 0.997 135 D CA 1.888 55.882 54.000 -0.011 0.000 0.834 135 D CB -0.737 40.122 40.800 0.100 0.000 0.956 135 D HN 0.236 nan 8.370 nan 0.000 0.448 136 A N 0.329 122.825 122.820 -0.540 0.000 2.070 136 A HA -0.060 4.260 4.320 0.000 0.000 0.220 136 A C 2.086 179.506 177.584 -0.273 0.000 1.159 136 A CA 0.636 52.338 52.037 -0.559 0.000 0.656 136 A CB -0.509 17.896 19.000 -0.991 0.000 0.800 136 A HN 0.233 nan 8.150 nan 0.000 0.453 137 L N -0.711 120.380 121.223 -0.220 0.000 2.688 137 L HA 0.121 4.462 4.340 0.000 0.000 0.234 137 L C 0.737 177.651 176.870 0.074 0.000 1.192 137 L CA 0.039 54.808 54.840 -0.119 0.000 0.984 137 L CB -0.490 41.390 42.059 -0.298 0.000 1.232 137 L HN 0.493 nan 8.230 nan 0.000 0.465 138 N N 1.101 119.811 118.700 0.017 0.000 2.741 138 N HA -0.234 4.506 4.740 0.000 0.000 0.250 138 N C -0.355 175.203 175.510 0.080 0.000 1.115 138 N CA 0.669 53.733 53.050 0.025 0.000 0.724 138 N CB -1.194 37.276 38.487 -0.027 0.000 1.090 138 N HN 0.413 nan 8.380 nan 0.000 0.558 139 I N 0.896 121.535 120.570 0.114 0.000 2.479 139 I HA 0.297 4.467 4.170 0.000 0.000 0.279 139 I C -1.965 174.182 176.117 0.051 0.000 1.102 139 I CA -1.688 59.698 61.300 0.145 0.000 1.196 139 I CB 0.957 39.116 38.000 0.266 0.000 1.427 139 I HN -0.038 nan 8.210 nan 0.000 0.503 140 P HA 0.081 nan 4.420 nan 0.000 0.274 140 P C -0.311 176.959 177.300 -0.050 0.000 1.256 140 P CA -0.254 62.798 63.100 -0.080 0.000 0.795 140 P CB 1.082 32.651 31.700 -0.218 0.000 1.038 141 E N -0.250 119.919 120.200 -0.052 0.000 2.366 141 E HA 0.015 4.365 4.350 0.000 0.000 0.266 141 E C -0.207 176.470 176.600 0.128 0.000 1.051 141 E CA -0.231 56.121 56.400 -0.081 0.000 0.884 141 E CB -0.189 29.338 29.700 -0.289 0.000 1.006 141 E HN 0.538 nan 8.360 nan 0.000 0.417 142 H N 0.455 119.607 119.070 0.136 0.000 2.936 142 H HA -0.180 4.376 4.556 0.000 0.000 0.276 142 H C -0.988 174.335 175.328 -0.009 0.000 1.216 142 H CA 0.284 56.375 56.048 0.072 0.000 1.132 142 H CB -1.513 28.269 29.762 0.034 0.000 1.303 142 H HN 0.459 nan 8.280 nan 0.000 0.370 143 H N -1.375 117.762 119.070 0.113 0.000 2.572 143 H HA 0.153 4.709 4.556 0.000 0.000 0.359 143 H C -1.687 173.692 175.328 0.085 0.000 1.134 143 H CA -2.272 53.830 56.048 0.089 0.000 1.187 143 H CB 1.420 31.235 29.762 0.088 0.000 1.597 143 H HN -0.135 nan 8.280 nan 0.000 0.524 144 P HA -0.294 nan 4.420 nan 0.000 0.218 144 P C 1.124 178.518 177.300 0.157 0.000 1.152 144 P CA 2.271 65.435 63.100 0.106 0.000 0.857 144 P CB 0.183 31.924 31.700 0.070 0.000 0.787 145 A N -0.415 122.554 122.820 0.248 0.000 1.940 145 A HA -0.238 4.082 4.320 0.000 0.000 0.219 145 A C 2.346 180.122 177.584 0.320 0.000 1.176 145 A CA 1.733 53.959 52.037 0.315 0.000 0.631 145 A CB -1.146 18.091 19.000 0.395 0.000 0.814 145 A HN 0.083 nan 8.150 nan 0.000 0.446 146 R N -0.412 120.237 120.500 0.250 0.000 2.285 146 R HA -0.099 4.241 4.340 0.000 0.000 0.213 146 R C 0.631 177.053 176.300 0.203 0.000 1.068 146 R CA 1.082 57.302 56.100 0.201 0.000 1.004 146 R CB -0.200 30.043 30.300 -0.096 0.000 0.873 146 R HN 0.442 nan 8.270 nan 0.000 0.467 147 D N 0.403 120.879 120.400 0.126 0.000 2.312 147 D HA -0.134 4.507 4.640 0.000 0.000 0.211 147 D C 1.408 177.705 176.300 -0.005 0.000 0.964 147 D CA 0.924 54.965 54.000 0.067 0.000 0.877 147 D CB 0.021 40.840 40.800 0.033 0.000 0.924 147 D HN 0.361 nan 8.370 nan 0.000 0.515 148 M N -0.832 118.694 119.600 -0.122 0.000 2.632 148 M HA -0.080 4.401 4.480 0.000 0.000 0.256 148 M C 0.022 175.899 176.300 -0.705 0.000 1.080 148 M CA 0.880 55.856 55.300 -0.540 0.000 1.084 148 M CB 0.218 32.192 32.600 -1.044 0.000 1.439 148 M HN -0.035 nan 8.290 nan 0.000 0.509 149 W N 0.809 122.180 121.300 0.118 0.000 2.687 149 W HA 0.278 4.938 4.660 0.000 0.000 0.328 149 W C -1.446 175.137 176.519 0.107 0.000 1.012 149 W CA -1.417 56.002 57.345 0.124 0.000 1.262 149 W CB 0.604 30.166 29.460 0.169 0.000 1.331 149 W HN -0.051 nan 8.180 nan 0.000 0.433 150 D N 2.147 122.676 120.400 0.215 0.000 2.374 150 D HA 0.181 4.821 4.640 0.000 0.000 0.240 150 D C 0.561 176.884 176.300 0.038 0.000 1.229 150 D CA 0.686 54.758 54.000 0.120 0.000 0.895 150 D CB 1.103 41.961 40.800 0.096 0.000 1.046 150 D HN -0.095 nan 8.370 nan 0.000 0.498 151 T N 1.697 116.268 114.554 0.028 0.000 2.899 151 T HA 0.171 4.522 4.350 0.000 0.000 0.295 151 T C -0.026 174.497 174.700 -0.295 0.000 1.033 151 T CA -0.112 61.873 62.100 -0.191 0.000 1.084 151 T CB 0.432 69.039 68.868 -0.435 0.000 0.979 151 T HN 0.145 nan 8.240 nan 0.000 0.532 152 F N 1.663 121.472 119.950 -0.234 0.000 2.310 152 F HA 0.382 4.909 4.527 0.001 0.000 0.365 152 F C -0.342 175.335 175.800 -0.205 0.000 1.080 152 F CA -1.628 56.317 58.000 -0.093 0.000 1.187 152 F CB 0.090 39.065 39.000 -0.043 0.000 1.465 152 F HN 0.550 nan 8.300 nan 0.000 0.496 153 W N 4.282 125.698 121.300 0.194 0.000 2.150 153 W HA 0.538 5.198 4.660 0.000 0.000 0.341 153 W C -0.343 176.209 176.519 0.055 0.000 1.276 153 W CA -0.367 57.041 57.345 0.105 0.000 1.238 153 W CB 0.433 29.937 29.460 0.073 0.000 1.128 153 W HN 0.155 nan 8.180 nan 0.000 0.581 154 L N 1.586 122.968 121.223 0.265 0.000 2.303 154 L HA 0.792 5.132 4.340 0.000 0.000 0.266 154 L C 0.105 177.032 176.870 0.095 0.000 1.011 154 L CA -0.965 53.931 54.840 0.093 0.000 0.818 154 L CB 1.932 43.961 42.059 -0.050 0.000 1.326 154 L HN 0.310 nan 8.230 nan 0.000 0.435 155 T N -0.159 114.414 114.554 0.031 0.000 2.883 155 T HA 0.824 5.174 4.350 0.000 0.000 0.301 155 T C -0.940 173.760 174.700 0.000 0.000 1.158 155 T CA -0.055 62.063 62.100 0.030 0.000 1.007 155 T CB 1.873 70.761 68.868 0.034 0.000 1.186 155 T HN 1.080 nan 8.240 nan 0.000 0.499 156 G N 2.798 111.610 108.800 0.020 0.000 2.462 156 G HA2 0.279 4.239 3.960 0.000 0.000 0.424 156 G HA3 0.279 4.239 3.960 0.000 0.000 0.424 156 G C -1.114 173.823 174.900 0.062 0.000 1.573 156 G CA -0.385 44.729 45.100 0.023 0.000 0.913 156 G HN 0.853 nan 8.290 nan 0.000 0.672 157 E N 0.984 121.221 120.200 0.062 0.000 2.250 157 E HA 0.730 5.080 4.350 0.000 0.000 0.269 157 E C 1.029 177.684 176.600 0.092 0.000 1.018 157 E CA -0.480 55.965 56.400 0.075 0.000 0.873 157 E CB 2.066 31.795 29.700 0.049 0.000 1.134 157 E HN 2.204 nan 8.360 nan 0.000 0.403 158 G N 1.183 110.038 108.800 0.091 0.000 2.234 158 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 158 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 158 G C -0.254 174.709 174.900 0.106 0.000 0.997 158 G CA 0.038 45.185 45.100 0.078 0.000 0.623 158 G HN 0.535 nan 8.290 nan 0.000 0.514 159 F N 3.812 123.766 119.950 0.006 0.000 2.438 159 F HA 0.654 5.181 4.527 0.000 0.000 0.356 159 F C 0.921 176.727 175.800 0.011 0.000 1.099 159 F CA -0.787 57.216 58.000 0.006 0.000 1.185 159 F CB 0.552 39.555 39.000 0.004 0.000 1.115 159 F HN 0.115 nan 8.300 nan 0.000 0.526 160 R N 7.043 127.138 120.500 -0.674 0.000 2.265 160 R HA 0.452 4.792 4.340 0.000 0.000 0.328 160 R C -1.458 174.469 176.300 -0.621 0.000 0.969 160 R CA -1.095 54.734 56.100 -0.452 0.000 0.832 160 R CB 1.381 31.513 30.300 -0.281 0.000 1.139 160 R HN 0.566 nan 8.270 nan 0.000 0.457 161 L N 3.671 124.737 121.223 -0.262 0.000 2.255 161 L HA 0.197 4.538 4.340 0.000 0.000 0.289 161 L C 0.040 176.901 176.870 -0.015 0.000 1.046 161 L CA -0.216 54.576 54.840 -0.081 0.000 0.816 161 L CB 0.804 42.961 42.059 0.162 0.000 1.197 161 L HN 0.576 nan 8.230 nan 0.000 0.427 162 E N 3.367 123.546 120.200 -0.035 0.000 2.331 162 E HA 0.557 4.907 4.350 0.000 0.000 0.272 162 E C 0.137 176.770 176.600 0.054 0.000 1.036 162 E CA -0.641 55.759 56.400 0.000 0.000 0.864 162 E CB 0.938 30.617 29.700 -0.035 0.000 1.035 162 E HN 0.678 nan 8.360 nan 0.000 0.408 163 G N 2.235 111.096 108.800 0.102 0.000 2.532 163 G HA2 0.227 4.187 3.960 0.000 0.000 0.291 163 G HA3 0.227 4.187 3.960 0.000 0.000 0.291 163 G C -1.659 173.256 174.900 0.026 0.000 1.349 163 G CA -1.450 43.742 45.100 0.154 0.000 1.038 163 G HN 0.378 nan 8.290 nan 0.000 0.518 164 P HA -0.054 nan 4.420 nan 0.000 0.217 164 P C 0.820 178.095 177.300 -0.041 0.000 1.148 164 P CA 1.106 64.158 63.100 -0.080 0.000 0.834 164 P CB 0.096 31.750 31.700 -0.078 0.000 0.783 165 L N -2.656 118.580 121.223 0.022 0.000 3.141 165 L HA 0.418 4.758 4.340 0.000 0.000 0.263 165 L C 1.340 178.208 176.870 -0.003 0.000 1.312 165 L CA 0.011 54.846 54.840 -0.009 0.000 1.012 165 L CB -0.453 41.609 42.059 0.005 0.000 1.408 165 L HN 0.097 nan 8.230 nan 0.000 0.559 166 G N 0.277 109.073 108.800 -0.006 0.000 2.284 166 G HA2 -0.340 3.620 3.960 0.000 0.000 0.268 166 G HA3 -0.340 3.620 3.960 0.000 0.000 0.268 166 G C 0.505 175.407 174.900 0.004 0.000 0.980 166 G CA 0.831 45.925 45.100 -0.010 0.000 0.631 166 G HN 0.616 nan 8.290 nan 0.000 0.548 167 E N 1.727 121.942 120.200 0.026 0.000 2.442 167 E HA 0.163 4.513 4.350 0.000 0.000 0.262 167 E C 0.125 176.749 176.600 0.041 0.000 1.004 167 E CA 0.097 56.513 56.400 0.027 0.000 0.928 167 E CB 0.663 30.385 29.700 0.037 0.000 0.937 167 E HN 0.554 nan 8.360 nan 0.000 0.446 168 E N 2.067 122.276 120.200 0.015 0.000 2.360 168 E HA 0.212 4.563 4.350 0.000 0.000 0.269 168 E C -0.886 175.741 176.600 0.045 0.000 1.022 168 E CA -0.423 55.986 56.400 0.015 0.000 0.887 168 E CB 1.335 31.028 29.700 -0.011 0.000 0.990 168 E HN 0.392 nan 8.360 nan 0.000 0.426 169 V N 3.548 123.508 119.914 0.077 0.000 3.019 169 V HA 0.457 4.577 4.120 0.000 0.000 0.317 169 V C -0.691 175.447 176.094 0.072 0.000 1.094 169 V CA -0.331 62.028 62.300 0.099 0.000 1.000 169 V CB 1.974 33.924 31.823 0.213 0.000 1.060 169 V HN 0.846 nan 8.190 nan 0.000 0.443 170 E N 1.437 121.664 120.200 0.044 0.000 2.447 170 E HA 0.797 5.147 4.350 0.000 0.000 0.251 170 E C -0.474 176.158 176.600 0.054 0.000 0.910 170 E CA -0.431 55.997 56.400 0.047 0.000 0.841 170 E CB 2.054 31.764 29.700 0.017 0.000 1.403 170 E HN 1.358 nan 8.360 nan 0.000 0.400 171 G N 0.512 109.352 108.800 0.066 0.000 2.484 171 G HA2 -0.115 3.845 3.960 0.000 0.000 0.685 171 G HA3 -0.115 3.845 3.960 0.000 0.000 0.685 171 G C -1.076 173.907 174.900 0.140 0.000 1.294 171 G CA -1.005 44.149 45.100 0.091 0.000 0.879 171 G HN 0.341 nan 8.290 nan 0.000 0.646 172 R N 0.103 120.705 120.500 0.170 0.000 2.488 172 R HA 0.204 4.544 4.340 0.000 0.000 0.317 172 R C 1.073 177.560 176.300 0.312 0.000 0.941 172 R CA 0.152 56.397 56.100 0.240 0.000 1.076 172 R CB -0.027 30.434 30.300 0.269 0.000 0.917 172 R HN 0.443 nan 8.270 nan 0.000 0.407 173 L N 5.534 126.904 121.223 0.244 0.000 2.436 173 L HA 0.317 4.657 4.340 0.000 0.000 0.265 173 L C -0.189 176.778 176.870 0.162 0.000 1.168 173 L CA -0.353 54.589 54.840 0.169 0.000 0.815 173 L CB 0.455 42.568 42.059 0.089 0.000 1.109 173 L HN 0.490 nan 8.230 nan 0.000 0.462 174 L N 0.874 122.089 121.223 -0.014 0.000 2.801 174 L HA 0.557 4.897 4.340 0.000 0.000 0.264 174 L C -1.224 175.515 176.870 -0.217 0.000 1.086 174 L CA -0.773 53.960 54.840 -0.178 0.000 0.920 174 L CB 1.248 43.011 42.059 -0.495 0.000 1.529 174 L HN 0.252 nan 8.230 nan 0.000 0.399 175 L N 1.987 123.061 121.223 -0.249 0.000 2.264 175 L HA 0.595 4.935 4.340 0.000 0.000 0.289 175 L C 0.284 177.091 176.870 -0.105 0.000 1.044 175 L CA -0.762 53.911 54.840 -0.278 0.000 0.807 175 L CB 1.205 42.955 42.059 -0.514 0.000 1.192 175 L HN 0.772 nan 8.230 nan 0.000 0.425 176 R N 0.735 121.202 120.500 -0.056 0.000 2.523 176 R HA -0.032 4.308 4.340 0.000 0.000 0.281 176 R C 0.638 176.926 176.300 -0.019 0.000 0.969 176 R CA 0.508 56.558 56.100 -0.083 0.000 1.093 176 R CB -0.127 30.136 30.300 -0.063 0.000 0.917 176 R HN 0.736 nan 8.270 nan 0.000 0.408 177 T N -0.394 114.062 114.554 -0.163 0.000 3.100 177 T HA 0.043 4.393 4.350 0.000 0.000 0.253 177 T C 0.320 175.004 174.700 -0.027 0.000 1.118 177 T CA 0.564 62.608 62.100 -0.093 0.000 1.058 177 T CB -0.714 68.062 68.868 -0.153 0.000 0.953 177 T HN 0.953 nan 8.240 nan 0.000 0.515 178 H N -2.816 116.133 119.070 -0.201 0.000 2.935 178 H HA 0.372 4.928 4.556 0.000 0.000 0.297 178 H C 0.323 175.513 175.328 -0.231 0.000 1.423 178 H CA -0.595 55.359 56.048 -0.156 0.000 1.161 178 H CB 0.550 30.267 29.762 -0.075 0.000 1.841 178 H HN -0.023 nan 8.280 nan 0.000 0.506 179 T N -1.789 112.675 114.554 -0.151 0.000 3.055 179 T HA -0.061 4.290 4.350 0.000 0.000 0.265 179 T C 1.645 176.082 174.700 -0.438 0.000 1.111 179 T CA 0.839 62.790 62.100 -0.249 0.000 1.118 179 T CB -0.371 68.394 68.868 -0.172 0.000 0.909 179 T HN 0.458 nan 8.240 nan 0.000 0.501 180 S N 3.043 118.306 115.700 -0.729 0.000 2.409 180 S HA -0.107 4.363 4.470 0.000 0.000 0.237 180 S C -0.278 173.882 174.600 -0.734 0.000 1.060 180 S CA 1.812 59.466 58.200 -0.910 0.000 1.052 180 S CB -1.332 60.901 63.200 -1.612 0.000 0.871 180 S HN 0.590 nan 8.310 nan 0.000 0.465 181 P HA -0.094 nan 4.420 nan 0.000 0.219 181 P C 1.219 178.282 177.300 -0.395 0.000 1.146 181 P CA 0.956 63.782 63.100 -0.455 0.000 0.808 181 P CB -0.129 31.369 31.700 -0.337 0.000 0.779 182 M N -0.444 118.940 119.600 -0.360 0.000 2.460 182 M HA -0.100 4.380 4.480 0.000 0.000 0.263 182 M C 2.095 178.250 176.300 -0.241 0.000 1.071 182 M CA 1.369 56.497 55.300 -0.288 0.000 1.096 182 M CB -1.227 31.230 32.600 -0.237 0.000 1.408 182 M HN 0.080 nan 8.290 nan 0.000 0.463 183 Q N -0.950 118.681 119.800 -0.280 0.000 2.050 183 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 183 Q C 2.068 177.972 176.000 -0.161 0.000 0.980 183 Q CA 1.551 57.228 55.803 -0.208 0.000 0.840 183 Q CB -0.082 28.495 28.738 -0.267 0.000 0.898 183 Q HN 0.343 nan 8.270 nan 0.000 0.424 184 V N 0.686 120.460 119.914 -0.234 0.000 2.379 184 V HA -0.222 3.899 4.120 0.000 0.000 0.245 184 V C 2.142 178.100 176.094 -0.227 0.000 1.044 184 V CA 1.637 63.816 62.300 -0.201 0.000 1.036 184 V CB -0.496 31.224 31.823 -0.171 0.000 0.664 184 V HN 0.284 nan 8.190 nan 0.000 0.453 185 R N -0.938 119.334 120.500 -0.380 0.000 2.080 185 R HA -0.214 4.126 4.340 0.000 0.000 0.236 185 R C 2.344 178.536 176.300 -0.180 0.000 1.137 185 R CA 2.228 58.072 56.100 -0.428 0.000 0.943 185 R CB -0.675 29.309 30.300 -0.528 0.000 0.846 185 R HN 0.552 nan 8.270 nan 0.000 0.431 186 Y N 1.329 121.502 120.300 -0.211 0.000 2.097 186 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 186 Y C 2.359 178.240 175.900 -0.032 0.000 1.152 186 Y CA 1.808 59.828 58.100 -0.133 0.000 1.136 186 Y CB -0.146 38.131 38.460 -0.306 0.000 0.975 186 Y HN -0.036 nan 8.280 nan 0.000 0.498 187 M N -0.652 118.986 119.600 0.064 0.000 2.202 187 M HA -0.184 4.296 4.480 0.000 0.000 0.262 187 M C 2.137 178.507 176.300 0.117 0.000 1.063 187 M CA 1.837 57.201 55.300 0.107 0.000 1.097 187 M CB -0.542 31.939 32.600 -0.199 0.000 1.382 187 M HN 0.400 nan 8.290 nan 0.000 0.413 188 V N -2.242 117.690 119.914 0.030 0.000 2.548 188 V HA 0.003 4.123 4.120 0.000 0.000 0.249 188 V C 2.052 178.161 176.094 0.025 0.000 1.055 188 V CA 1.643 64.006 62.300 0.105 0.000 1.065 188 V CB -1.280 30.641 31.823 0.163 0.000 0.681 188 V HN 0.353 nan 8.190 nan 0.000 0.462 189 A N -0.878 121.867 122.820 -0.125 0.000 2.251 189 A HA 0.339 4.660 4.320 0.000 0.000 0.209 189 A C 0.668 177.820 177.584 -0.719 0.000 1.187 189 A CA 0.386 52.205 52.037 -0.363 0.000 0.823 189 A CB -0.612 18.129 19.000 -0.432 0.000 0.846 189 A HN 0.845 nan 8.150 nan 0.000 0.486 190 H N -3.138 115.770 119.070 -0.270 0.000 2.942 190 H HA 0.615 5.171 4.556 0.000 0.000 0.316 190 H C -0.507 174.827 175.328 0.009 0.000 1.323 190 H CA 0.030 55.924 56.048 -0.256 0.000 1.144 190 H CB 1.316 30.679 29.762 -0.666 0.000 1.866 190 H HN 0.035 nan 8.280 nan 0.000 0.545 191 T N 1.919 116.584 114.554 0.184 0.000 2.876 191 T HA 0.434 4.784 4.350 0.000 0.000 0.289 191 T C -2.755 172.069 174.700 0.207 0.000 1.014 191 T CA -2.053 60.106 62.100 0.098 0.000 0.986 191 T CB 1.031 69.896 68.868 -0.004 0.000 1.021 191 T HN 0.377 nan 8.240 nan 0.000 0.458 192 P HA 0.426 nan 4.420 nan 0.000 0.276 192 P C -2.621 174.650 177.300 -0.048 0.000 1.252 192 P CA -1.265 61.838 63.100 0.004 0.000 0.802 192 P CB -0.086 31.464 31.700 -0.250 0.000 1.035 193 P HA 0.447 nan 4.420 nan 0.000 0.282 193 P C -1.021 176.269 177.300 -0.017 0.000 1.259 193 P CA -0.146 62.861 63.100 -0.155 0.000 0.826 193 P CB 0.706 32.304 31.700 -0.171 0.000 1.064 194 F N -2.063 117.844 119.950 -0.073 0.000 2.773 194 F HA 0.651 5.178 4.527 0.000 0.000 0.314 194 F C -1.434 174.223 175.800 -0.237 0.000 1.160 194 F CA -1.326 56.616 58.000 -0.098 0.000 0.920 194 F CB 1.310 40.320 39.000 0.017 0.000 1.323 194 F HN 0.139 nan 8.300 nan 0.000 0.457 195 R N 2.397 122.933 120.500 0.061 0.000 2.502 195 R HA 0.758 5.098 4.340 0.000 0.000 0.298 195 R C -1.250 174.946 176.300 -0.174 0.000 1.018 195 R CA -0.671 55.249 56.100 -0.300 0.000 0.899 195 R CB 2.375 32.279 30.300 -0.661 0.000 1.181 195 R HN 0.889 nan 8.270 nan 0.000 0.444 196 I N -1.040 119.434 120.570 -0.159 0.000 3.002 196 I HA 0.809 4.979 4.170 0.000 0.000 0.310 196 I C -0.625 175.449 176.117 -0.071 0.000 1.087 196 I CA -1.329 59.833 61.300 -0.230 0.000 1.017 196 I CB 2.524 40.105 38.000 -0.699 0.000 1.226 196 I HN 0.238 nan 8.210 nan 0.000 0.443 197 V N 2.222 122.070 119.914 -0.110 0.000 2.567 197 V HA 0.596 4.717 4.120 0.000 0.000 0.298 197 V C -0.569 175.427 176.094 -0.164 0.000 1.047 197 V CA -0.716 61.494 62.300 -0.151 0.000 0.880 197 V CB 1.039 32.803 31.823 -0.098 0.000 1.009 197 V HN 0.746 nan 8.190 nan 0.000 0.429 198 V N 6.419 126.216 119.914 -0.195 0.000 2.350 198 V HA 0.758 4.878 4.120 0.000 0.000 0.285 198 V C -2.427 173.605 176.094 -0.104 0.000 1.014 198 V CA -1.834 60.375 62.300 -0.152 0.000 0.831 198 V CB 1.971 33.681 31.823 -0.188 0.000 1.000 198 V HN 0.850 nan 8.190 nan 0.000 0.433 199 P HA 0.747 nan 4.420 nan 0.000 0.282 199 P C -0.197 177.093 177.300 -0.017 0.000 1.259 199 P CA -0.107 62.981 63.100 -0.021 0.000 0.826 199 P CB 2.085 33.781 31.700 -0.008 0.000 1.064 200 G N 0.070 108.881 108.800 0.019 0.000 2.384 200 G HA2 0.292 4.252 3.960 0.000 0.000 0.300 200 G HA3 0.292 4.252 3.960 0.000 0.000 0.300 200 G C -1.618 173.237 174.900 -0.076 0.000 1.582 200 G CA -0.922 44.176 45.100 -0.003 0.000 0.875 200 G HN 0.550 nan 8.290 nan 0.000 0.628 201 R N -0.117 120.276 120.500 -0.177 0.000 2.347 201 R HA 0.576 4.916 4.340 0.000 0.000 0.304 201 R C 0.480 176.397 176.300 -0.639 0.000 1.072 201 R CA -0.009 55.745 56.100 -0.576 0.000 0.980 201 R CB 0.808 30.831 30.300 -0.462 0.000 0.986 201 R HN 1.038 nan 8.270 nan 0.000 0.448 202 V N 1.413 120.763 119.914 -0.939 0.000 3.001 202 V HA 0.744 4.864 4.120 0.000 0.000 0.314 202 V C -1.063 174.378 176.094 -1.088 0.000 1.099 202 V CA -1.070 60.760 62.300 -0.784 0.000 0.989 202 V CB 1.852 33.304 31.823 -0.618 0.000 1.040 202 V HN 0.565 nan 8.190 nan 0.000 0.434 203 F N 0.939 120.731 119.950 -0.263 0.000 2.551 203 F HA 0.882 5.409 4.527 0.000 0.000 0.316 203 F C 0.287 176.184 175.800 0.162 0.000 1.089 203 F CA -0.763 57.231 58.000 -0.010 0.000 0.915 203 F CB 2.357 41.415 39.000 0.097 0.000 1.186 203 F HN 0.448 nan 8.300 nan 0.000 0.456 204 R N 1.645 122.422 120.500 0.463 0.000 2.548 204 R HA 0.289 4.629 4.340 0.000 0.000 0.280 204 R C -1.775 174.476 176.300 -0.083 0.000 1.061 204 R CA -0.872 55.347 56.100 0.198 0.000 0.915 204 R CB 2.481 32.975 30.300 0.322 0.000 1.210 204 R HN 0.590 nan 8.270 nan 0.000 0.442 205 F N 4.798 124.276 119.950 -0.787 0.000 2.494 205 F HA 0.112 4.640 4.527 0.000 0.000 0.351 205 F C 0.074 175.750 175.800 -0.207 0.000 1.205 205 F CA 0.330 57.853 58.000 -0.794 0.000 1.125 205 F CB 0.108 38.568 39.000 -0.900 0.000 1.268 205 F HN 0.501 nan 8.300 nan 0.000 0.593 206 E N 4.067 124.131 120.200 -0.226 0.000 2.388 206 E HA 0.211 4.561 4.350 0.000 0.000 0.280 206 E C -1.618 174.908 176.600 -0.122 0.000 1.019 206 E CA -1.198 55.153 56.400 -0.081 0.000 0.806 206 E CB 0.896 30.621 29.700 0.042 0.000 1.246 206 E HN 0.281 nan 8.360 nan 0.000 0.443 207 Q N 1.586 121.334 119.800 -0.088 0.000 2.337 207 Q HA 0.129 4.469 4.340 0.000 0.000 0.270 207 Q C -0.207 175.775 176.000 -0.030 0.000 1.002 207 Q CA 0.515 56.274 55.803 -0.073 0.000 0.888 207 Q CB 1.237 29.938 28.738 -0.061 0.000 1.222 207 Q HN 0.643 nan 8.270 nan 0.000 0.400 208 T N 0.121 114.671 114.554 -0.008 0.000 2.728 208 T HA 0.400 4.750 4.350 0.000 0.000 0.296 208 T C -0.176 174.536 174.700 0.020 0.000 0.940 208 T CA -0.794 61.328 62.100 0.037 0.000 1.013 208 T CB 0.591 69.488 68.868 0.048 0.000 0.912 208 T HN 0.500 nan 8.240 nan 0.000 0.484 209 D N 3.680 124.105 120.400 0.043 0.000 2.577 209 D HA 0.586 5.226 4.640 0.000 0.000 0.248 209 D C 1.559 177.871 176.300 0.020 0.000 1.181 209 D CA -0.512 53.498 54.000 0.017 0.000 1.083 209 D CB -0.047 40.750 40.800 -0.004 0.000 1.198 209 D HN 0.487 nan 8.370 nan 0.000 0.626 210 A N -1.537 121.285 122.820 0.003 0.000 2.167 210 A HA 0.143 4.463 4.320 0.000 0.000 0.214 210 A C 1.588 179.156 177.584 -0.027 0.000 1.151 210 A CA 1.340 53.345 52.037 -0.053 0.000 0.735 210 A CB -0.530 18.433 19.000 -0.063 0.000 0.802 210 A HN 0.468 nan 8.150 nan 0.000 0.467 211 T N -1.066 113.530 114.554 0.070 0.000 3.399 211 T HA 0.342 4.692 4.350 0.000 0.000 0.305 211 T C -0.987 173.603 174.700 -0.183 0.000 0.983 211 T CA -0.275 61.821 62.100 -0.008 0.000 0.967 211 T CB -0.357 68.506 68.868 -0.007 0.000 1.186 211 T HN 0.485 nan 8.240 nan 0.000 0.504 212 H N 0.458 119.498 119.070 -0.049 0.000 2.894 212 H HA 0.707 5.263 4.556 0.000 0.000 0.367 212 H C -0.873 174.443 175.328 -0.021 0.000 1.144 212 H CA -0.660 55.348 56.048 -0.066 0.000 1.180 212 H CB 1.402 31.129 29.762 -0.059 0.000 1.758 212 H HN 0.023 nan 8.280 nan 0.000 0.541 213 E N 0.606 120.842 120.200 0.061 0.000 2.340 213 E HA 0.512 4.863 4.350 0.000 0.000 0.273 213 E C -0.191 176.565 176.600 0.260 0.000 0.891 213 E CA -0.696 55.802 56.400 0.163 0.000 0.757 213 E CB 2.426 32.272 29.700 0.244 0.000 1.231 213 E HN 0.690 nan 8.360 nan 0.000 0.439 214 A N 1.681 124.654 122.820 0.255 0.000 2.081 214 A HA 0.172 4.493 4.320 0.000 0.000 0.214 214 A C 0.463 178.257 177.584 0.351 0.000 1.158 214 A CA 0.430 52.659 52.037 0.320 0.000 0.724 214 A CB 0.566 19.725 19.000 0.265 0.000 0.826 214 A HN 0.179 nan 8.150 nan 0.000 0.463 215 V N 1.194 121.239 119.914 0.219 0.000 2.483 215 V HA 0.622 4.743 4.120 0.000 0.000 0.297 215 V C -0.687 175.510 176.094 0.171 0.000 1.027 215 V CA -0.545 61.698 62.300 -0.094 0.000 0.855 215 V CB 0.613 32.182 31.823 -0.423 0.000 0.995 215 V HN 0.496 nan 8.190 nan 0.000 0.424 216 F N 1.979 121.803 119.950 -0.209 0.000 3.090 216 F HA 0.804 5.331 4.527 0.000 0.000 0.324 216 F C -1.066 174.521 175.800 -0.356 0.000 1.189 216 F CA -1.287 56.655 58.000 -0.097 0.000 0.907 216 F CB 1.372 40.380 39.000 0.014 0.000 1.445 216 F HN 0.385 nan 8.300 nan 0.000 0.500 217 H N -0.409 118.737 119.070 0.126 0.000 2.622 217 H HA 0.698 5.254 4.556 0.000 0.000 0.363 217 H C -1.146 174.237 175.328 0.092 0.000 1.151 217 H CA -0.725 55.308 56.048 -0.026 0.000 1.184 217 H CB 1.908 31.633 29.762 -0.061 0.000 1.643 217 H HN 0.539 nan 8.280 nan 0.000 0.531 218 Q N 0.922 120.798 119.800 0.127 0.000 2.458 218 Q HA 0.494 4.835 4.340 0.000 0.000 0.282 218 Q C -1.405 174.645 176.000 0.084 0.000 1.106 218 Q CA -1.316 54.569 55.803 0.137 0.000 0.814 218 Q CB 3.354 32.161 28.738 0.115 0.000 1.425 218 Q HN 0.351 nan 8.270 nan 0.000 0.437 219 L N 1.054 122.338 121.223 0.101 0.000 2.372 219 L HA 0.402 4.742 4.340 0.000 0.000 0.274 219 L C -0.938 175.960 176.870 0.047 0.000 0.988 219 L CA -0.029 54.849 54.840 0.063 0.000 0.833 219 L CB 1.506 43.631 42.059 0.110 0.000 1.236 219 L HN 0.494 nan 8.230 nan 0.000 0.410 220 E N 2.630 122.768 120.200 -0.103 0.000 2.248 220 E HA 0.703 5.053 4.350 0.000 0.000 0.272 220 E C -0.638 175.624 176.600 -0.562 0.000 1.008 220 E CA -0.583 55.662 56.400 -0.257 0.000 0.856 220 E CB 1.961 31.504 29.700 -0.261 0.000 1.120 220 E HN 0.820 nan 8.360 nan 0.000 0.397 221 G N 1.303 109.435 108.800 -1.113 0.000 2.591 221 G HA2 0.564 4.524 3.960 0.000 0.000 0.306 221 G HA3 0.564 4.524 3.960 0.000 0.000 0.306 221 G C -1.736 172.727 174.900 -0.727 0.000 1.334 221 G CA -0.387 43.888 45.100 -1.375 0.000 0.981 221 G HN 0.266 nan 8.290 nan 0.000 0.491 222 L N 2.049 123.054 121.223 -0.363 0.000 2.505 222 L HA 0.723 5.063 4.340 0.000 0.000 0.266 222 L C -1.351 175.314 176.870 -0.342 0.000 0.954 222 L CA -0.622 54.059 54.840 -0.266 0.000 0.852 222 L CB 2.321 44.309 42.059 -0.118 0.000 1.282 222 L HN 0.391 nan 8.230 nan 0.000 0.403 223 V N 5.632 125.148 119.914 -0.663 0.000 2.482 223 V HA 0.714 4.834 4.120 0.000 0.000 0.295 223 V C -0.767 174.875 176.094 -0.754 0.000 1.026 223 V CA -0.530 61.259 62.300 -0.851 0.000 0.856 223 V CB 2.022 33.134 31.823 -1.185 0.000 1.001 223 V HN 0.527 nan 8.190 nan 0.000 0.424 224 V N 3.114 122.542 119.914 -0.810 0.000 2.823 224 V HA 1.074 5.195 4.120 0.000 0.000 0.312 224 V C 0.374 176.185 176.094 -0.471 0.000 1.072 224 V CA 0.009 61.994 62.300 -0.525 0.000 0.937 224 V CB 1.803 33.389 31.823 -0.395 0.000 1.013 224 V HN 1.180 nan 8.190 nan 0.000 0.430 225 G N 2.003 110.634 108.800 -0.282 0.000 2.339 225 G HA2 0.286 4.246 3.960 0.000 0.000 0.302 225 G HA3 0.286 4.246 3.960 0.000 0.000 0.302 225 G C -1.307 173.496 174.900 -0.162 0.000 1.425 225 G CA -0.982 43.978 45.100 -0.233 0.000 0.899 225 G HN 0.649 nan 8.290 nan 0.000 0.619 226 E N -0.308 119.812 120.200 -0.135 0.000 2.442 226 E HA 0.356 4.706 4.350 0.000 0.000 0.262 226 E C 1.387 177.951 176.600 -0.060 0.000 1.004 226 E CA 1.234 57.580 56.400 -0.090 0.000 0.928 226 E CB 0.627 30.283 29.700 -0.074 0.000 0.937 226 E HN 1.992 nan 8.360 nan 0.000 0.446 227 G N 2.982 111.772 108.800 -0.017 0.000 2.175 227 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 227 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 227 G C 0.329 175.280 174.900 0.085 0.000 0.979 227 G CA -0.230 44.891 45.100 0.035 0.000 0.663 227 G HN 0.437 nan 8.290 nan 0.000 0.533 228 I N 1.474 122.064 120.570 0.033 0.000 2.598 228 I HA 0.465 4.635 4.170 0.000 0.000 0.284 228 I C 0.951 177.261 176.117 0.320 0.000 1.140 228 I CA 0.528 61.883 61.300 0.091 0.000 1.420 228 I CB 0.358 38.350 38.000 -0.013 0.000 1.387 228 I HN 0.400 nan 8.210 nan 0.000 0.553 229 A N 6.568 129.784 122.820 0.659 0.000 2.387 229 A HA 0.554 4.874 4.320 0.000 0.000 0.298 229 A C 0.859 178.587 177.584 0.239 0.000 1.165 229 A CA -0.696 51.535 52.037 0.323 0.000 0.814 229 A CB 1.386 20.450 19.000 0.108 0.000 1.357 229 A HN 0.756 nan 8.150 nan 0.000 0.443 230 M N 0.250 119.894 119.600 0.074 0.000 2.296 230 M HA -0.071 4.409 4.480 0.000 0.000 0.265 230 M C 1.891 178.080 176.300 -0.185 0.000 1.064 230 M CA 1.818 57.101 55.300 -0.029 0.000 1.109 230 M CB -0.205 32.371 32.600 -0.041 0.000 1.396 230 M HN 0.893 nan 8.290 nan 0.000 0.430 231 A N -0.454 122.235 122.820 -0.218 0.000 1.978 231 A HA -0.234 4.087 4.320 0.000 0.000 0.220 231 A C 1.537 178.928 177.584 -0.322 0.000 1.170 231 A CA 2.016 53.867 52.037 -0.309 0.000 0.636 231 A CB -1.194 17.593 19.000 -0.355 0.000 0.810 231 A HN 0.711 nan 8.150 nan 0.000 0.448 232 H N -1.441 117.594 119.070 -0.058 0.000 2.428 232 H HA 0.007 4.563 4.556 0.000 0.000 0.296 232 H C 1.908 177.029 175.328 -0.345 0.000 1.062 232 H CA 1.168 57.211 56.048 -0.009 0.000 1.350 232 H CB -0.038 29.890 29.762 0.276 0.000 1.403 232 H HN 0.460 nan 8.280 nan 0.000 0.533 233 L N 1.263 122.121 121.223 -0.609 0.000 2.072 233 L HA -0.084 4.256 4.340 0.000 0.000 0.205 233 L C 1.691 178.261 176.870 -0.499 0.000 1.079 233 L CA 1.741 55.931 54.840 -1.084 0.000 0.752 233 L CB -0.276 41.346 42.059 -0.728 0.000 0.906 233 L HN -0.029 nan 8.230 nan 0.000 0.436 234 K N -0.265 119.838 120.400 -0.496 0.000 2.097 234 K HA -0.065 4.255 4.320 0.000 0.000 0.206 234 K C 2.014 178.542 176.600 -0.121 0.000 1.049 234 K CA 1.135 57.130 56.287 -0.487 0.000 0.933 234 K CB -0.665 31.473 32.500 -0.602 0.000 0.717 234 K HN 0.582 nan 8.250 nan 0.000 0.442 235 G N 1.199 109.935 108.800 -0.107 0.000 2.422 235 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 235 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 235 G C 1.606 176.579 174.900 0.122 0.000 1.146 235 G CA 0.973 46.090 45.100 0.027 0.000 0.769 235 G HN 0.352 nan 8.290 nan 0.000 0.547 236 A N 1.077 123.946 122.820 0.082 0.000 1.877 236 A HA 0.028 4.348 4.320 0.000 0.000 0.216 236 A C 2.321 179.928 177.584 0.037 0.000 1.186 236 A CA 1.484 53.617 52.037 0.160 0.000 0.620 236 A CB -0.292 18.891 19.000 0.305 0.000 0.822 236 A HN 0.264 nan 8.150 nan 0.000 0.443 237 I N -1.356 119.188 120.570 -0.042 0.000 2.286 237 I HA -0.211 3.959 4.170 0.000 0.000 0.248 237 I C 2.373 178.505 176.117 0.025 0.000 1.115 237 I CA 1.372 62.593 61.300 -0.130 0.000 1.392 237 I CB -1.744 36.148 38.000 -0.179 0.000 1.065 237 I HN 0.572 nan 8.210 nan 0.000 0.418 238 Y N 2.481 122.800 120.300 0.031 0.000 2.128 238 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 238 Y C 2.553 178.456 175.900 0.006 0.000 1.154 238 Y CA 1.832 59.966 58.100 0.057 0.000 1.149 238 Y CB -0.074 38.419 38.460 0.055 0.000 0.976 238 Y HN 0.109 nan 8.280 nan 0.000 0.505 239 E N 0.173 120.399 120.200 0.044 0.000 2.110 239 E HA -0.188 4.162 4.350 0.000 0.000 0.193 239 E C 2.180 178.631 176.600 -0.248 0.000 0.988 239 E CA 1.150 57.494 56.400 -0.093 0.000 0.804 239 E CB -0.610 29.089 29.700 -0.003 0.000 0.745 239 E HN 0.516 nan 8.360 nan 0.000 0.458 240 L N 0.926 121.985 121.223 -0.274 0.000 1.994 240 L HA -0.106 4.234 4.340 0.000 0.000 0.208 240 L C 2.202 178.920 176.870 -0.253 0.000 1.071 240 L CA 2.257 56.882 54.840 -0.358 0.000 0.745 240 L CB -0.878 41.004 42.059 -0.296 0.000 0.892 240 L HN 0.033 nan 8.230 nan 0.000 0.431 241 A N -1.132 121.596 122.820 -0.153 0.000 1.877 241 A HA -0.233 4.087 4.320 0.000 0.000 0.216 241 A C 2.177 179.690 177.584 -0.118 0.000 1.186 241 A CA 1.691 53.707 52.037 -0.034 0.000 0.620 241 A CB -0.671 18.364 19.000 0.059 0.000 0.822 241 A HN 0.612 nan 8.150 nan 0.000 0.443 242 Q N -0.511 119.122 119.800 -0.279 0.000 2.045 242 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 242 Q C 2.445 178.335 176.000 -0.183 0.000 0.991 242 Q CA 1.920 57.570 55.803 -0.255 0.000 0.851 242 Q CB -0.856 27.664 28.738 -0.362 0.000 0.911 242 Q HN 0.663 nan 8.270 nan 0.000 0.418 243 A N 0.057 122.743 122.820 -0.223 0.000 2.019 243 A HA -0.135 4.186 4.320 0.000 0.000 0.219 243 A C 2.037 179.459 177.584 -0.269 0.000 1.164 243 A CA 1.077 52.983 52.037 -0.219 0.000 0.644 243 A CB -0.295 18.555 19.000 -0.251 0.000 0.805 243 A HN 0.271 nan 8.150 nan 0.000 0.449 244 L N -2.872 118.120 121.223 -0.385 0.000 2.249 244 L HA 0.269 4.609 4.340 0.000 0.000 0.207 244 L C 1.036 177.414 176.870 -0.820 0.000 1.090 244 L CA 1.586 56.012 54.840 -0.690 0.000 0.802 244 L CB -0.288 41.186 42.059 -0.975 0.000 0.947 244 L HN 0.401 nan 8.230 nan 0.000 0.453 245 F N -1.252 118.659 119.950 -0.065 0.000 2.798 245 F HA 0.597 5.124 4.527 0.000 0.000 0.328 245 F C 1.142 176.939 175.800 -0.004 0.000 1.098 245 F CA 0.055 58.048 58.000 -0.010 0.000 1.172 245 F CB -0.092 38.924 39.000 0.027 0.000 1.072 245 F HN 0.008 nan 8.300 nan 0.000 0.555 246 G N 1.509 110.359 108.800 0.082 0.000 2.566 246 G HA2 -0.130 3.830 3.960 0.000 0.000 0.599 246 G HA3 -0.130 3.830 3.960 0.000 0.000 0.599 246 G C -2.181 172.741 174.900 0.036 0.000 1.292 246 G CA -0.435 44.695 45.100 0.050 0.000 0.922 246 G HN -0.093 nan 8.290 nan 0.000 0.514 247 P HA 0.079 nan 4.420 nan 0.000 0.226 247 P C 0.458 177.793 177.300 0.058 0.000 1.153 247 P CA 1.391 64.511 63.100 0.034 0.000 0.777 247 P CB 0.138 31.860 31.700 0.038 0.000 0.794 248 D N -0.409 120.035 120.400 0.074 0.000 2.325 248 D HA 0.053 4.694 4.640 0.000 0.000 0.225 248 D C 0.689 177.080 176.300 0.151 0.000 1.096 248 D CA 0.367 54.422 54.000 0.093 0.000 0.844 248 D CB 0.189 41.041 40.800 0.086 0.000 0.925 248 D HN 0.134 nan 8.370 nan 0.000 0.513 249 S N 0.636 116.417 115.700 0.135 0.000 2.646 249 S HA 0.523 4.993 4.470 0.000 0.000 0.276 249 S C -0.330 174.348 174.600 0.129 0.000 1.222 249 S CA -0.523 57.778 58.200 0.169 0.000 1.014 249 S CB 1.003 64.320 63.200 0.195 0.000 0.991 249 S HN 0.063 nan 8.310 nan 0.000 0.533 250 K N 0.906 121.404 120.400 0.165 0.000 2.556 250 K HA 0.673 4.993 4.320 0.000 0.000 0.274 250 K C -1.220 175.606 176.600 0.376 0.000 0.966 250 K CA -1.111 55.314 56.287 0.229 0.000 0.865 250 K CB 1.299 33.913 32.500 0.190 0.000 1.444 250 K HN 0.454 nan 8.250 nan 0.000 0.433 251 V N -1.744 118.455 119.914 0.475 0.000 2.769 251 V HA 0.693 4.813 4.120 0.000 0.000 0.312 251 V C -0.596 175.824 176.094 0.543 0.000 1.058 251 V CA -0.933 61.687 62.300 0.534 0.000 0.952 251 V CB 1.675 33.748 31.823 0.418 0.000 1.019 251 V HN 0.875 nan 8.190 nan 0.000 0.445 252 R N 2.170 122.872 120.500 0.336 0.000 2.561 252 R HA 0.661 5.001 4.340 0.000 0.000 0.297 252 R C -2.154 174.127 176.300 -0.031 0.000 0.969 252 R CA -0.560 55.556 56.100 0.028 0.000 0.879 252 R CB 1.812 31.733 30.300 -0.631 0.000 1.178 252 R HN 0.760 nan 8.270 nan 0.000 0.445 253 F N 2.542 122.520 119.950 0.047 0.000 2.493 253 F HA 0.408 4.936 4.527 0.000 0.000 0.329 253 F C -0.110 175.710 175.800 0.033 0.000 1.126 253 F CA -0.320 57.733 58.000 0.088 0.000 0.937 253 F CB 2.238 41.295 39.000 0.094 0.000 1.146 253 F HN 0.310 nan 8.300 nan 0.000 0.442 254 Q N 4.371 124.264 119.800 0.154 0.000 2.372 254 Q HA 0.422 4.762 4.340 0.000 0.000 0.273 254 Q C -2.643 173.429 176.000 0.120 0.000 1.078 254 Q CA -2.435 53.421 55.803 0.089 0.000 0.806 254 Q CB 2.534 31.270 28.738 -0.004 0.000 1.332 254 Q HN 0.235 nan 8.270 nan 0.000 0.435 255 P HA 0.008 nan 4.420 nan 0.000 0.262 255 P C -1.114 176.231 177.300 0.075 0.000 1.182 255 P CA 0.400 63.561 63.100 0.101 0.000 0.761 255 P CB 0.591 32.334 31.700 0.072 0.000 0.795 256 V N 4.426 124.397 119.914 0.095 0.000 3.216 256 V HA 0.438 4.558 4.120 0.000 0.000 0.302 256 V C -1.729 174.360 176.094 -0.007 0.000 1.286 256 V CA -0.869 61.438 62.300 0.012 0.000 1.048 256 V CB 2.306 34.108 31.823 -0.035 0.000 1.081 256 V HN 0.320 nan 8.190 nan 0.000 0.442 257 Y N 3.370 123.469 120.300 -0.335 0.000 2.342 257 Y HA 0.804 5.354 4.550 0.000 0.000 0.334 257 Y C -1.390 174.081 175.900 -0.715 0.000 1.067 257 Y CA -1.422 56.472 58.100 -0.343 0.000 1.128 257 Y CB 1.495 39.833 38.460 -0.204 0.000 1.200 257 Y HN 0.459 nan 8.280 nan 0.000 0.464 258 F N 7.031 126.541 119.950 -0.734 0.000 2.607 258 F HA 0.353 4.880 4.527 0.000 0.000 0.322 258 F C -1.995 173.244 175.800 -0.936 0.000 1.176 258 F CA -2.155 55.292 58.000 -0.921 0.000 0.977 258 F CB 1.896 40.361 39.000 -0.893 0.000 1.242 258 F HN 0.339 nan 8.300 nan 0.000 0.465 259 P HA -0.143 nan 4.420 nan 0.000 0.221 259 P C 0.810 178.120 177.300 0.016 0.000 1.145 259 P CA 1.387 64.400 63.100 -0.146 0.000 0.795 259 P CB -0.146 31.595 31.700 0.068 0.000 0.775 260 F N -1.834 118.186 119.950 0.117 0.000 2.664 260 F HA 0.320 4.847 4.527 0.000 0.000 0.301 260 F C 0.328 176.219 175.800 0.152 0.000 1.126 260 F CA -1.188 56.858 58.000 0.078 0.000 1.373 260 F CB -0.969 38.018 39.000 -0.022 0.000 1.042 260 F HN -0.292 nan 8.300 nan 0.000 0.535 261 V N -3.171 116.847 119.914 0.175 0.000 2.752 261 V HA 0.511 4.631 4.120 0.000 0.000 0.302 261 V C 0.008 176.211 176.094 0.182 0.000 1.133 261 V CA -0.798 61.607 62.300 0.175 0.000 0.919 261 V CB 1.949 33.857 31.823 0.142 0.000 1.026 261 V HN -0.072 nan 8.190 nan 0.000 0.429 262 E N 3.199 123.407 120.200 0.014 0.000 2.023 262 E HA 0.328 4.679 4.350 0.000 0.000 0.195 262 E C -1.833 174.817 176.600 0.083 0.000 0.964 262 E CA 0.528 56.920 56.400 -0.013 0.000 0.845 262 E CB -0.768 28.788 29.700 -0.241 0.000 0.813 262 E HN 0.705 nan 8.360 nan 0.000 0.476 263 P HA 0.088 nan 4.420 nan 0.000 0.264 263 P C -0.394 177.009 177.300 0.171 0.000 1.183 263 P CA 0.616 63.787 63.100 0.118 0.000 0.763 263 P CB 0.683 32.444 31.700 0.102 0.000 0.807 264 G N 1.281 110.199 108.800 0.196 0.000 2.417 264 G HA2 0.707 4.667 3.960 0.000 0.000 0.334 264 G HA3 0.707 4.667 3.960 0.000 0.000 0.334 264 G C -1.370 173.699 174.900 0.282 0.000 1.150 264 G CA -0.417 44.839 45.100 0.260 0.000 0.923 264 G HN 0.625 nan 8.290 nan 0.000 0.485 265 A N 0.728 123.774 122.820 0.377 0.000 2.610 265 A HA 0.787 5.107 4.320 0.000 0.000 0.291 265 A C -0.917 176.898 177.584 0.384 0.000 1.086 265 A CA -0.694 51.567 52.037 0.373 0.000 0.677 265 A CB 1.788 21.087 19.000 0.498 0.000 1.278 265 A HN 1.076 nan 8.150 nan 0.000 0.414 266 Q N 0.392 120.330 119.800 0.230 0.000 2.337 266 Q HA 0.755 5.095 4.340 0.000 0.000 0.270 266 Q C -1.533 174.412 176.000 -0.092 0.000 1.043 266 Q CA -0.650 55.187 55.803 0.056 0.000 0.794 266 Q CB 1.488 30.229 28.738 0.005 0.000 1.281 266 Q HN 1.109 nan 8.270 nan 0.000 0.446 267 F N 0.419 120.230 119.950 -0.232 0.000 2.546 267 F HA 0.969 5.496 4.527 0.000 0.000 0.320 267 F C -1.178 174.496 175.800 -0.211 0.000 1.076 267 F CA -1.034 56.673 58.000 -0.488 0.000 0.928 267 F CB 1.620 40.009 39.000 -1.018 0.000 1.189 267 F HN 0.705 nan 8.300 nan 0.000 0.465 268 A N 1.858 124.704 122.820 0.044 0.000 2.423 268 A HA 0.889 5.209 4.320 0.000 0.000 0.304 268 A C -1.086 176.803 177.584 0.508 0.000 1.104 268 A CA -0.536 51.635 52.037 0.223 0.000 0.757 268 A CB 1.738 20.853 19.000 0.190 0.000 1.313 268 A HN 1.647 nan 8.150 nan 0.000 0.423 269 V N -1.771 118.455 119.914 0.521 0.000 2.604 269 V HA 0.638 4.758 4.120 0.000 0.000 0.305 269 V C -0.375 175.838 176.094 0.198 0.000 1.043 269 V CA -0.891 61.672 62.300 0.439 0.000 0.888 269 V CB 1.595 33.638 31.823 0.365 0.000 0.995 269 V HN 0.998 nan 8.190 nan 0.000 0.429 270 W N 5.957 127.042 121.300 -0.358 0.000 2.311 270 W HA 0.371 5.031 4.660 0.001 0.000 0.310 270 W C -1.292 174.936 176.519 -0.484 0.000 1.274 270 W CA -0.381 56.496 57.345 -0.780 0.000 1.215 270 W CB 1.504 30.320 29.460 -1.074 0.000 1.227 270 W HN 0.961 nan 8.180 nan 0.000 0.523 271 W N 11.671 132.116 121.300 -1.427 0.000 2.295 271 W HA 0.314 4.974 4.660 0.000 0.000 0.333 271 W C -1.953 173.812 176.519 -1.256 0.000 0.990 271 W CA -3.144 53.383 57.345 -1.364 0.000 1.453 271 W CB 0.320 29.050 29.460 -1.216 0.000 1.263 271 W HN 0.241 nan 8.180 nan 0.000 0.380 272 P HA -0.329 nan 4.420 nan 0.000 0.214 272 P C 1.448 178.320 177.300 -0.713 0.000 1.169 272 P CA 2.751 65.528 63.100 -0.538 0.000 0.908 272 P CB 0.124 31.756 31.700 -0.113 0.000 0.791 273 E N -0.661 119.104 120.200 -0.724 0.000 2.187 273 E HA -0.179 4.171 4.350 0.000 0.000 0.199 273 E C 1.711 177.586 176.600 -1.208 0.000 1.004 273 E CA 1.596 57.581 56.400 -0.693 0.000 0.813 273 E CB -0.826 28.752 29.700 -0.203 0.000 0.736 273 E HN 0.246 nan 8.360 nan 0.000 0.468 274 G N -0.847 106.503 108.800 -2.416 0.000 3.159 274 G HA2 0.209 4.170 3.960 0.000 0.000 0.232 274 G HA3 0.209 4.170 3.960 0.000 0.000 0.232 274 G C 0.788 174.965 174.900 -1.204 0.000 1.116 274 G CA 0.107 43.893 45.100 -2.191 0.000 0.767 274 G HN 0.428 nan 8.290 nan 0.000 0.547 275 G N 1.172 109.290 108.800 -1.137 0.000 2.393 275 G HA2 -0.227 3.733 3.960 0.000 0.000 0.299 275 G HA3 -0.227 3.733 3.960 0.000 0.000 0.299 275 G C 0.174 174.500 174.900 -0.958 0.000 0.990 275 G CA 1.067 45.658 45.100 -0.848 0.000 1.118 275 G HN 1.065 nan 8.290 nan 0.000 0.513 276 K N -1.749 117.760 120.400 -1.486 0.000 2.568 276 K HA 0.467 4.787 4.320 0.000 0.000 0.273 276 K C -1.092 175.183 176.600 -0.541 0.000 0.951 276 K CA -1.534 54.340 56.287 -0.689 0.000 0.854 276 K CB 1.059 33.443 32.500 -0.193 0.000 1.424 276 K HN 0.049 nan 8.250 nan 0.000 0.427 277 W N 3.559 124.881 121.300 0.037 0.000 2.335 277 W HA 0.375 5.036 4.660 0.000 0.000 0.306 277 W C -0.072 176.465 176.519 0.030 0.000 1.216 277 W CA -0.682 56.740 57.345 0.128 0.000 1.237 277 W CB 0.973 30.570 29.460 0.228 0.000 1.243 277 W HN 0.483 nan 8.180 nan 0.000 0.493 278 L N 0.884 122.244 121.223 0.228 0.000 2.317 278 L HA 0.598 4.938 4.340 0.000 0.000 0.281 278 L C 0.088 177.027 176.870 0.115 0.000 1.024 278 L CA -1.115 53.792 54.840 0.111 0.000 0.810 278 L CB 1.166 43.225 42.059 0.000 0.000 1.240 278 L HN 0.190 nan 8.230 nan 0.000 0.427 279 E N 4.060 124.282 120.200 0.036 0.000 2.166 279 E HA 0.168 4.518 4.350 0.000 0.000 0.279 279 E C 0.528 177.062 176.600 -0.109 0.000 1.095 279 E CA 0.058 56.428 56.400 -0.050 0.000 0.888 279 E CB 1.859 31.513 29.700 -0.077 0.000 1.041 279 E HN 0.775 nan 8.360 nan 0.000 0.414 280 L N 1.246 122.360 121.223 -0.182 0.000 2.127 280 L HA 0.122 4.462 4.340 0.000 0.000 0.203 280 L C 1.236 177.901 176.870 -0.341 0.000 1.080 280 L CA 0.938 55.679 54.840 -0.165 0.000 0.768 280 L CB 0.107 42.230 42.059 0.107 0.000 0.924 280 L HN 0.610 nan 8.230 nan 0.000 0.444 281 G N -1.730 106.545 108.800 -0.875 0.000 2.341 281 G HA2 0.418 4.378 3.960 0.000 0.000 0.299 281 G HA3 0.418 4.378 3.960 0.000 0.000 0.299 281 G C -1.433 173.041 174.900 -0.710 0.000 1.274 281 G CA -0.103 44.645 45.100 -0.586 0.000 0.853 281 G HN 0.114 nan 8.290 nan 0.000 0.493 282 G N -1.422 107.302 108.800 -0.127 0.000 2.489 282 G HA2 1.047 5.008 3.960 0.000 0.000 0.327 282 G HA3 1.047 5.008 3.960 0.000 0.000 0.327 282 G C -0.289 174.800 174.900 0.315 0.000 1.189 282 G CA 0.418 45.589 45.100 0.118 0.000 0.962 282 G HN 2.000 nan 8.290 nan 0.000 0.486 283 A N -1.382 121.680 122.820 0.405 0.000 2.467 283 A HA 1.036 5.356 4.320 0.000 0.000 0.301 283 A C -0.127 177.693 177.584 0.393 0.000 1.126 283 A CA 0.216 52.531 52.037 0.463 0.000 0.632 283 A CB 1.226 20.618 19.000 0.652 0.000 1.331 283 A HN 2.519 nan 8.150 nan 0.000 0.482 284 G N -1.333 107.687 108.800 0.367 0.000 2.324 284 G HA2 0.567 4.527 3.960 0.000 0.000 0.293 284 G HA3 0.567 4.527 3.960 0.000 0.000 0.293 284 G C -1.453 173.619 174.900 0.287 0.000 1.297 284 G CA -0.684 44.595 45.100 0.298 0.000 0.853 284 G HN 0.826 nan 8.290 nan 0.000 0.535 285 M N 1.415 121.148 119.600 0.222 0.000 2.120 285 M HA 0.338 4.818 4.480 0.000 0.000 0.354 285 M C 0.762 177.143 176.300 0.135 0.000 1.287 285 M CA -0.761 54.666 55.300 0.211 0.000 1.103 285 M CB 0.772 33.474 32.600 0.170 0.000 1.623 285 M HN 0.333 nan 8.290 nan 0.000 0.471 286 V N 4.665 124.637 119.914 0.096 0.000 2.644 286 V HA -0.158 3.963 4.120 0.000 0.000 0.303 286 V C 1.213 177.243 176.094 -0.106 0.000 1.058 286 V CA 0.519 62.760 62.300 -0.099 0.000 1.228 286 V CB -0.872 30.674 31.823 -0.461 0.000 0.861 286 V HN 0.639 nan 8.190 nan 0.000 0.484 287 H N 8.415 127.438 119.070 -0.078 0.000 2.972 287 H HA 0.029 4.585 4.556 0.000 0.000 0.343 287 H C -1.396 173.924 175.328 -0.013 0.000 1.054 287 H CA -1.302 54.741 56.048 -0.007 0.000 1.412 287 H CB 1.444 31.232 29.762 0.044 0.000 1.385 287 H HN 0.397 nan 8.280 nan 0.000 0.600 288 P HA -0.162 nan 4.420 nan 0.000 0.217 288 P C 1.063 178.582 177.300 0.365 0.000 1.151 288 P CA 1.959 65.291 63.100 0.387 0.000 0.849 288 P CB 0.256 32.133 31.700 0.295 0.000 0.787 289 K N -1.120 119.504 120.400 0.373 0.000 2.288 289 K HA -0.015 4.305 4.320 0.000 0.000 0.201 289 K C 1.807 178.461 176.600 0.089 0.000 1.048 289 K CA 0.650 57.029 56.287 0.154 0.000 0.956 289 K CB -0.336 32.171 32.500 0.013 0.000 0.746 289 K HN 0.023 nan 8.250 nan 0.000 0.461 290 V N 0.613 120.546 119.914 0.031 0.000 2.379 290 V HA -0.198 3.923 4.120 0.000 0.000 0.245 290 V C 1.804 177.865 176.094 -0.056 0.000 1.044 290 V CA 1.557 63.804 62.300 -0.088 0.000 1.036 290 V CB -0.477 31.215 31.823 -0.218 0.000 0.664 290 V HN 0.140 nan 8.190 nan 0.000 0.453 291 F N 0.656 120.638 119.950 0.053 0.000 2.171 291 F HA -0.183 4.344 4.527 0.000 0.000 0.300 291 F C 2.577 178.420 175.800 0.072 0.000 1.090 291 F CA 1.428 59.445 58.000 0.029 0.000 1.293 291 F CB -0.872 38.195 39.000 0.111 0.000 1.013 291 F HN 0.179 nan 8.300 nan 0.000 0.486 292 Q N -0.401 119.567 119.800 0.279 0.000 2.079 292 Q HA -0.127 4.214 4.340 0.000 0.000 0.200 292 Q C 2.519 178.626 176.000 0.179 0.000 0.974 292 Q CA 1.444 57.373 55.803 0.210 0.000 0.840 292 Q CB -0.439 28.406 28.738 0.177 0.000 0.898 292 Q HN 0.400 nan 8.270 nan 0.000 0.430 293 A N 0.148 123.056 122.820 0.146 0.000 1.933 293 A HA -0.135 4.185 4.320 0.000 0.000 0.218 293 A C 2.290 180.001 177.584 0.212 0.000 1.175 293 A CA 1.235 53.372 52.037 0.167 0.000 0.628 293 A CB -0.630 18.417 19.000 0.079 0.000 0.814 293 A HN 0.212 nan 8.150 nan 0.000 0.444 294 V N 0.541 120.538 119.914 0.140 0.000 2.261 294 V HA -0.241 3.879 4.120 0.000 0.000 0.246 294 V C 2.168 178.397 176.094 0.226 0.000 1.047 294 V CA 2.338 64.715 62.300 0.129 0.000 1.015 294 V CB -0.731 31.055 31.823 -0.063 0.000 0.642 294 V HN 0.492 nan 8.190 nan 0.000 0.446 295 D N -0.017 120.524 120.400 0.234 0.000 2.219 295 D HA -0.059 4.582 4.640 0.000 0.000 0.205 295 D C 2.169 178.590 176.300 0.201 0.000 0.970 295 D CA 1.423 55.568 54.000 0.242 0.000 0.851 295 D CB -0.114 40.828 40.800 0.237 0.000 0.943 295 D HN 0.436 nan 8.370 nan 0.000 0.488 296 A N -0.046 122.895 122.820 0.202 0.000 1.930 296 A HA -0.200 4.120 4.320 0.000 0.000 0.217 296 A C 2.117 179.807 177.584 0.176 0.000 1.175 296 A CA 0.923 53.059 52.037 0.166 0.000 0.627 296 A CB -0.899 18.201 19.000 0.166 0.000 0.815 296 A HN 0.301 nan 8.150 nan 0.000 0.443 297 Y N 0.248 120.626 120.300 0.130 0.000 2.293 297 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 297 Y C 2.529 178.485 175.900 0.092 0.000 1.137 297 Y CA 1.655 59.825 58.100 0.118 0.000 1.202 297 Y CB -0.105 38.493 38.460 0.230 0.000 0.990 297 Y HN 0.244 nan 8.280 nan 0.000 0.537 298 R N -0.161 120.488 120.500 0.249 0.000 2.066 298 R HA -0.166 4.174 4.340 0.000 0.000 0.232 298 R C 2.306 178.639 176.300 0.055 0.000 1.131 298 R CA 1.406 57.601 56.100 0.158 0.000 0.955 298 R CB -0.366 30.045 30.300 0.184 0.000 0.851 298 R HN 0.270 nan 8.270 nan 0.000 0.432 299 E N 1.302 121.535 120.200 0.055 0.000 2.058 299 E HA -0.221 4.129 4.350 0.000 0.000 0.194 299 E C 1.735 178.316 176.600 -0.032 0.000 0.997 299 E CA 1.314 57.725 56.400 0.019 0.000 0.801 299 E CB -0.076 29.643 29.700 0.033 0.000 0.746 299 E HN 0.136 nan 8.360 nan 0.000 0.450 300 R N -0.171 120.285 120.500 -0.074 0.000 2.377 300 R HA -0.094 4.246 4.340 0.000 0.000 0.207 300 R C 1.275 177.466 176.300 -0.182 0.000 1.075 300 R CA 0.343 56.356 56.100 -0.144 0.000 1.035 300 R CB 0.043 30.210 30.300 -0.222 0.000 0.857 300 R HN 0.083 nan 8.270 nan 0.000 0.475 301 L N -1.672 119.467 121.223 -0.140 0.000 2.966 301 L HA 0.338 4.678 4.340 0.000 0.000 0.262 301 L C 0.978 177.814 176.870 -0.058 0.000 1.165 301 L CA 0.962 55.730 54.840 -0.119 0.000 0.978 301 L CB 1.255 43.245 42.059 -0.115 0.000 1.337 301 L HN 0.279 nan 8.230 nan 0.000 0.563 302 G N -0.449 108.326 108.800 -0.041 0.000 2.213 302 G HA2 -0.228 3.733 3.960 0.000 0.000 0.236 302 G HA3 -0.228 3.733 3.960 0.000 0.000 0.236 302 G C 0.379 175.274 174.900 -0.008 0.000 0.991 302 G CA 0.253 45.338 45.100 -0.024 0.000 0.629 302 G HN 0.205 nan 8.290 nan 0.000 0.517 303 L N 2.632 123.857 121.223 0.004 0.000 2.395 303 L HA 0.445 4.785 4.340 0.000 0.000 0.269 303 L C -1.273 175.616 176.870 0.031 0.000 1.133 303 L CA -1.897 52.954 54.840 0.018 0.000 0.812 303 L CB 0.470 42.551 42.059 0.037 0.000 1.125 303 L HN 0.042 nan 8.230 nan 0.000 0.452 304 P HA 0.223 nan 4.420 nan 0.000 0.277 304 P C -2.629 174.702 177.300 0.052 0.000 1.240 304 P CA -1.607 61.510 63.100 0.028 0.000 0.798 304 P CB 0.170 31.875 31.700 0.009 0.000 0.979 305 P HA 0.093 nan 4.420 nan 0.000 0.268 305 P C -0.239 177.089 177.300 0.047 0.000 1.205 305 P CA 0.025 63.179 63.100 0.092 0.000 0.771 305 P CB 0.560 32.307 31.700 0.079 0.000 0.858 306 A N 2.154 125.016 122.820 0.071 0.000 2.600 306 A HA 0.242 4.562 4.320 0.000 0.000 0.252 306 A C 0.000 177.283 177.584 -0.502 0.000 1.200 306 A CA -0.058 51.860 52.037 -0.198 0.000 0.981 306 A CB -0.057 18.780 19.000 -0.271 0.000 1.207 306 A HN 0.475 nan 8.150 nan 0.000 0.577 307 Y N -0.703 119.581 120.300 -0.028 0.000 2.715 307 Y HA 0.319 4.869 4.550 0.000 0.000 0.255 307 Y C 1.684 177.446 175.900 -0.230 0.000 1.139 307 Y CA -0.566 57.431 58.100 -0.172 0.000 1.151 307 Y CB 0.239 38.633 38.460 -0.111 0.000 1.201 307 Y HN 0.176 nan 8.280 nan 0.000 0.556 308 R N -0.064 120.416 120.500 -0.032 0.000 2.119 308 R HA 0.078 4.418 4.340 0.000 0.000 0.222 308 R C 1.452 177.705 176.300 -0.078 0.000 1.088 308 R CA 1.125 57.210 56.100 -0.024 0.000 0.984 308 R CB 0.000 30.305 30.300 0.009 0.000 0.884 308 R HN 0.348 nan 8.270 nan 0.000 0.447 309 G N 1.027 109.757 108.800 -0.117 0.000 4.098 309 G HA2 0.337 4.297 3.960 0.000 0.000 0.300 309 G HA3 0.337 4.297 3.960 0.000 0.000 0.300 309 G C -0.261 174.548 174.900 -0.152 0.000 1.187 309 G CA -0.156 44.879 45.100 -0.108 0.000 0.964 309 G HN 0.077 nan 8.290 nan 0.000 0.559 310 V N -2.574 117.193 119.914 -0.244 0.000 3.078 310 V HA 0.951 5.071 4.120 0.000 0.000 0.311 310 V C -0.083 175.828 176.094 -0.305 0.000 1.138 310 V CA -0.505 61.635 62.300 -0.267 0.000 1.007 310 V CB 1.435 33.064 31.823 -0.323 0.000 1.045 310 V HN 0.243 nan 8.190 nan 0.000 0.432 311 T N -1.177 113.302 114.554 -0.126 0.000 2.773 311 T HA 1.026 5.376 4.350 0.000 0.000 0.278 311 T C 0.114 174.909 174.700 0.159 0.000 1.011 311 T CA -0.498 61.650 62.100 0.080 0.000 1.014 311 T CB 1.598 70.537 68.868 0.118 0.000 1.293 311 T HN 2.205 nan 8.240 nan 0.000 0.554 312 G N -0.173 108.790 108.800 0.272 0.000 2.368 312 G HA2 0.517 4.477 3.960 0.000 0.000 0.293 312 G HA3 0.517 4.477 3.960 0.000 0.000 0.293 312 G C -1.849 173.160 174.900 0.182 0.000 1.467 312 G CA -0.813 44.361 45.100 0.123 0.000 0.804 312 G HN 1.086 nan 8.290 nan 0.000 0.535 313 F N -0.926 119.092 119.950 0.114 0.000 2.593 313 F HA 0.980 5.507 4.527 0.000 0.000 0.320 313 F C -0.089 175.768 175.800 0.094 0.000 1.060 313 F CA -1.498 56.582 58.000 0.132 0.000 0.940 313 F CB 1.793 40.902 39.000 0.182 0.000 1.268 313 F HN 1.163 nan 8.300 nan 0.000 0.475 314 A N 1.839 124.920 122.820 0.436 0.000 2.556 314 A HA 0.920 5.241 4.320 0.000 0.000 0.294 314 A C -1.805 175.994 177.584 0.359 0.000 1.091 314 A CA -0.630 51.532 52.037 0.210 0.000 0.704 314 A CB 1.606 20.633 19.000 0.045 0.000 1.300 314 A HN 1.394 nan 8.150 nan 0.000 0.406 315 F N -1.365 118.725 119.950 0.233 0.000 2.686 315 F HA 0.885 5.412 4.527 0.000 0.000 0.311 315 F C -0.168 175.718 175.800 0.142 0.000 1.128 315 F CA -0.945 57.199 58.000 0.240 0.000 0.946 315 F CB 1.308 40.479 39.000 0.285 0.000 1.336 315 F HN 1.092 nan 8.300 nan 0.000 0.457 316 G N 1.710 110.829 108.800 0.531 0.000 2.711 316 G HA2 0.650 4.610 3.960 0.000 0.000 0.288 316 G HA3 0.650 4.610 3.960 0.000 0.000 0.288 316 G C -2.295 172.810 174.900 0.341 0.000 1.451 316 G CA -0.864 44.435 45.100 0.331 0.000 1.186 316 G HN 1.037 nan 8.290 nan 0.000 0.560 317 L N 0.561 121.980 121.223 0.327 0.000 2.354 317 L HA 0.985 5.325 4.340 0.000 0.000 0.264 317 L C 0.316 177.295 176.870 0.182 0.000 1.008 317 L CA -1.453 53.523 54.840 0.227 0.000 0.819 317 L CB 1.989 44.213 42.059 0.275 0.000 1.339 317 L HN 0.536 nan 8.230 nan 0.000 0.420 318 G N 0.976 109.855 108.800 0.131 0.000 2.393 318 G HA2 0.470 4.430 3.960 0.000 0.000 0.311 318 G HA3 0.470 4.430 3.960 0.000 0.000 0.311 318 G C 0.705 175.657 174.900 0.086 0.000 1.067 318 G CA -0.404 44.786 45.100 0.150 0.000 1.000 318 G HN 0.624 nan 8.290 nan 0.000 0.422 319 V N 3.106 123.080 119.914 0.099 0.000 2.231 319 V HA -0.249 3.871 4.120 0.000 0.000 0.248 319 V C 2.767 178.821 176.094 -0.067 0.000 1.054 319 V CA 2.451 64.757 62.300 0.010 0.000 1.015 319 V CB -0.581 31.234 31.823 -0.014 0.000 0.638 319 V HN 0.702 nan 8.190 nan 0.000 0.444 320 E N -0.282 119.862 120.200 -0.094 0.000 2.086 320 E HA -0.292 4.059 4.350 0.000 0.000 0.205 320 E C 2.344 178.937 176.600 -0.012 0.000 1.027 320 E CA 1.869 58.158 56.400 -0.185 0.000 0.830 320 E CB -0.355 29.292 29.700 -0.089 0.000 0.751 320 E HN 0.317 nan 8.360 nan 0.000 0.456 321 R N 0.100 120.581 120.500 -0.031 0.000 2.081 321 R HA -0.023 4.318 4.340 0.000 0.000 0.235 321 R C 2.292 178.557 176.300 -0.058 0.000 1.131 321 R CA 0.990 57.067 56.100 -0.039 0.000 0.960 321 R CB -0.634 29.617 30.300 -0.081 0.000 0.856 321 R HN 0.260 nan 8.270 nan 0.000 0.436 322 L N -0.679 120.504 121.223 -0.068 0.000 2.056 322 L HA -0.116 4.224 4.340 0.000 0.000 0.207 322 L C 2.041 178.801 176.870 -0.183 0.000 1.078 322 L CA 1.527 56.304 54.840 -0.105 0.000 0.749 322 L CB -0.419 41.592 42.059 -0.080 0.000 0.901 322 L HN 0.315 nan 8.230 nan 0.000 0.433 323 A N -0.398 122.334 122.820 -0.145 0.000 1.902 323 A HA -0.257 4.064 4.320 0.000 0.000 0.217 323 A C 2.199 179.769 177.584 -0.023 0.000 1.181 323 A CA 1.801 53.732 52.037 -0.176 0.000 0.623 323 A CB -0.445 18.574 19.000 0.032 0.000 0.818 323 A HN 0.437 nan 8.150 nan 0.000 0.443 324 M N -0.995 118.688 119.600 0.138 0.000 2.086 324 M HA -0.114 4.367 4.480 0.000 0.000 0.261 324 M C 2.288 178.584 176.300 -0.007 0.000 1.067 324 M CA 1.765 57.162 55.300 0.162 0.000 1.116 324 M CB -0.393 32.292 32.600 0.141 0.000 1.348 324 M HN 0.521 nan 8.290 nan 0.000 0.407 325 L N -0.329 120.801 121.223 -0.155 0.000 2.093 325 L HA -0.204 4.136 4.340 0.000 0.000 0.208 325 L C 2.633 179.271 176.870 -0.386 0.000 1.085 325 L CA 1.414 56.038 54.840 -0.360 0.000 0.755 325 L CB -0.232 41.501 42.059 -0.543 0.000 0.904 325 L HN 0.232 nan 8.230 nan 0.000 0.435 326 R N -1.599 118.685 120.500 -0.359 0.000 2.153 326 R HA -0.110 4.230 4.340 0.000 0.000 0.218 326 R C 1.137 177.282 176.300 -0.258 0.000 1.072 326 R CA 1.018 56.878 56.100 -0.400 0.000 0.990 326 R CB 0.104 30.029 30.300 -0.624 0.000 0.889 326 R HN 0.389 nan 8.270 nan 0.000 0.452 327 Y N -1.044 119.306 120.300 0.082 0.000 2.467 327 Y HA 0.355 4.906 4.550 0.001 0.000 0.250 327 Y C 0.966 176.959 175.900 0.155 0.000 1.155 327 Y CA -0.238 57.964 58.100 0.170 0.000 1.249 327 Y CB 0.732 39.401 38.460 0.348 0.000 1.146 327 Y HN 0.186 nan 8.280 nan 0.000 0.524 328 G N 1.623 110.548 108.800 0.209 0.000 2.295 328 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 328 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 328 G C -0.125 174.903 174.900 0.214 0.000 1.055 328 G CA 0.052 45.255 45.100 0.170 0.000 0.922 328 G HN 0.355 nan 8.290 nan 0.000 0.503 329 I N 0.886 121.605 120.570 0.249 0.000 2.325 329 I HA 0.226 4.396 4.170 0.000 0.000 0.291 329 I C -0.324 175.881 176.117 0.146 0.000 1.019 329 I CA -2.282 59.183 61.300 0.276 0.000 1.302 329 I CB 1.652 39.824 38.000 0.286 0.000 1.401 329 I HN 0.025 nan 8.210 nan 0.000 0.485 330 P HA 0.004 nan 4.420 nan 0.000 0.226 330 P C -0.012 177.205 177.300 -0.138 0.000 1.161 330 P CA 0.804 63.919 63.100 0.026 0.000 0.804 330 P CB 0.485 32.231 31.700 0.076 0.000 0.829 331 D N -0.158 119.999 120.400 -0.405 0.000 2.471 331 D HA 0.159 4.799 4.640 0.000 0.000 0.245 331 D C 0.864 176.775 176.300 -0.647 0.000 1.116 331 D CA -0.667 52.907 54.000 -0.710 0.000 0.853 331 D CB 0.731 40.711 40.800 -1.368 0.000 1.123 331 D HN -0.165 nan 8.370 nan 0.000 0.540 332 I N 3.501 123.911 120.570 -0.267 0.000 2.567 332 I HA -0.169 4.002 4.170 0.000 0.000 0.257 332 I C 1.582 177.701 176.117 0.003 0.000 1.184 332 I CA 0.891 62.178 61.300 -0.021 0.000 1.451 332 I CB 0.218 38.290 38.000 0.120 0.000 1.089 332 I HN 0.313 nan 8.210 nan 0.000 0.441 333 R N -0.620 119.783 120.500 -0.161 0.000 2.280 333 R HA -0.127 4.213 4.340 0.000 0.000 0.207 333 R C 1.796 178.067 176.300 -0.047 0.000 1.043 333 R CA 0.746 56.822 56.100 -0.040 0.000 1.006 333 R CB -0.188 30.070 30.300 -0.071 0.000 0.885 333 R HN 0.381 nan 8.270 nan 0.000 0.467 334 Y N -0.375 119.689 120.300 -0.392 0.000 2.274 334 Y HA -0.155 4.396 4.550 0.001 0.000 0.290 334 Y C 1.764 177.254 175.900 -0.683 0.000 1.145 334 Y CA 0.353 57.960 58.100 -0.822 0.000 1.203 334 Y CB -0.647 36.856 38.460 -1.596 0.000 0.984 334 Y HN -0.070 nan 8.280 nan 0.000 0.533 335 F N -1.302 118.623 119.950 -0.041 0.000 2.065 335 F HA -0.254 4.273 4.527 0.000 0.000 0.298 335 F C 1.915 177.774 175.800 0.099 0.000 1.112 335 F CA 1.493 59.562 58.000 0.116 0.000 1.212 335 F CB -1.222 37.818 39.000 0.067 0.000 0.975 335 F HN -0.062 nan 8.300 nan 0.000 0.476 336 F N -0.385 119.782 119.950 0.362 0.000 2.727 336 F HA 0.265 4.792 4.527 0.000 0.000 0.302 336 F C 2.191 178.085 175.800 0.157 0.000 1.097 336 F CA 0.207 58.347 58.000 0.234 0.000 1.330 336 F CB -0.846 38.253 39.000 0.165 0.000 1.084 336 F HN -0.079 nan 8.300 nan 0.000 0.578 337 G N -0.225 108.722 108.800 0.246 0.000 2.448 337 G HA2 0.063 4.023 3.960 0.000 0.000 0.219 337 G HA3 0.063 4.023 3.960 0.000 0.000 0.219 337 G C 1.864 176.855 174.900 0.151 0.000 1.127 337 G CA 0.751 45.943 45.100 0.153 0.000 0.766 337 G HN 0.558 nan 8.290 nan 0.000 0.552 338 G N -0.556 108.360 108.800 0.194 0.000 2.184 338 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 338 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 338 G C 0.597 175.586 174.900 0.149 0.000 0.975 338 G CA 0.537 45.744 45.100 0.180 0.000 0.642 338 G HN 0.752 nan 8.290 nan 0.000 0.536 339 R N 0.856 121.436 120.500 0.134 0.000 2.404 339 R HA 0.394 4.735 4.340 0.000 0.000 0.315 339 R C 2.002 178.389 176.300 0.146 0.000 1.032 339 R CA -0.353 55.812 56.100 0.108 0.000 0.992 339 R CB -0.060 30.271 30.300 0.051 0.000 0.959 339 R HN 0.326 nan 8.270 nan 0.000 0.428 340 L N 4.231 125.513 121.223 0.098 0.000 2.079 340 L HA -0.246 4.094 4.340 0.000 0.000 0.210 340 L C 2.178 179.082 176.870 0.056 0.000 1.081 340 L CA 1.613 56.500 54.840 0.078 0.000 0.752 340 L CB -0.421 41.672 42.059 0.057 0.000 0.896 340 L HN 0.684 nan 8.230 nan 0.000 0.433 341 K N -0.630 119.797 120.400 0.045 0.000 2.280 341 K HA -0.202 4.118 4.320 0.000 0.000 0.202 341 K C 1.962 178.568 176.600 0.011 0.000 1.047 341 K CA 1.323 57.616 56.287 0.010 0.000 0.942 341 K CB -0.039 32.460 32.500 -0.002 0.000 0.739 341 K HN 0.172 nan 8.250 nan 0.000 0.457 342 F N 0.858 120.752 119.950 -0.093 0.000 2.164 342 F HA -0.008 4.519 4.527 0.000 0.000 0.287 342 F C 1.626 177.459 175.800 0.055 0.000 1.086 342 F CA 0.776 58.718 58.000 -0.096 0.000 1.249 342 F CB -0.324 38.569 39.000 -0.178 0.000 1.059 342 F HN -0.180 nan 8.300 nan 0.000 0.490 343 L N 0.573 121.777 121.223 -0.032 0.000 1.990 343 L HA -0.252 4.088 4.340 0.000 0.000 0.213 343 L C 2.354 179.199 176.870 -0.042 0.000 1.072 343 L CA 2.037 56.830 54.840 -0.079 0.000 0.755 343 L CB -1.093 41.002 42.059 0.060 0.000 0.889 343 L HN 0.222 nan 8.230 nan 0.000 0.432 344 E N 0.000 120.166 120.200 -0.057 0.000 2.187 344 E HA -0.290 4.060 4.350 0.000 0.000 0.199 344 E C 2.013 178.502 176.600 -0.184 0.000 1.004 344 E CA 1.110 57.461 56.400 -0.080 0.000 0.813 344 E CB -0.207 29.458 29.700 -0.058 0.000 0.736 344 E HN 0.597 nan 8.360 nan 0.000 0.468 345 Q N -0.679 118.912 119.800 -0.348 0.000 2.541 345 Q HA -0.085 4.255 4.340 0.000 0.000 0.215 345 Q C 0.487 175.940 176.000 -0.913 0.000 0.977 345 Q CA 0.557 55.990 55.803 -0.618 0.000 0.934 345 Q CB 0.089 28.354 28.738 -0.789 0.000 0.988 345 Q HN 0.326 nan 8.270 nan 0.000 0.521 346 F N -0.961 118.793 119.950 -0.326 0.000 2.683 346 F HA 0.221 4.748 4.527 0.000 0.000 0.306 346 F C 1.426 177.090 175.800 -0.227 0.000 1.102 346 F CA -0.337 57.462 58.000 -0.335 0.000 1.244 346 F CB 0.490 39.215 39.000 -0.459 0.000 1.029 346 F HN -0.132 nan 8.300 nan 0.000 0.545 347 K N 0.489 120.842 120.400 -0.078 0.000 2.097 347 K HA -0.069 4.252 4.320 0.000 0.000 0.205 347 K C 2.423 178.991 176.600 -0.054 0.000 1.050 347 K CA 1.235 57.492 56.287 -0.048 0.000 0.938 347 K CB -0.611 31.860 32.500 -0.048 0.000 0.718 347 K HN 0.413 nan 8.250 nan 0.000 0.442 348 G N 1.472 110.221 108.800 -0.085 0.000 2.475 348 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 348 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 348 G C 1.220 176.093 174.900 -0.045 0.000 1.125 348 G CA 0.748 45.807 45.100 -0.069 0.000 0.755 348 G HN 0.156 nan 8.290 nan 0.000 0.565 349 V N 1.833 121.720 119.914 -0.045 0.000 3.515 349 V HA 0.170 4.290 4.120 0.000 0.000 0.298 349 V C 0.932 177.020 176.094 -0.010 0.000 1.206 349 V CA -0.582 61.707 62.300 -0.018 0.000 1.253 349 V CB -1.973 29.836 31.823 -0.023 0.000 1.035 349 V HN 0.260 nan 8.190 nan 0.000 0.428 350 L N 0.000 121.215 121.223 -0.013 0.000 2.949 350 L HA 0.000 4.340 4.340 0.000 0.000 0.249 350 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 350 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502