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 2aly_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 -0.005 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 1.692 121.602 119.914 -0.006 0.000 2.841 86 V HA 0.258 4.379 4.120 0.001 0.000 0.310 86 V C -1.041 175.049 176.094 -0.007 0.000 1.090 86 V CA -0.771 61.525 62.300 -0.007 0.000 0.930 86 V CB 1.945 33.764 31.823 -0.007 0.000 1.014 86 V HN 0.759 nan 8.190 nan 0.000 0.425 87 D N 2.695 123.090 120.400 -0.008 0.000 2.470 87 D HA 0.119 4.759 4.640 0.001 0.000 0.226 87 D C 1.206 177.500 176.300 -0.010 0.000 1.196 87 D CA -0.073 53.922 54.000 -0.009 0.000 0.979 87 D CB 1.191 41.985 40.800 -0.009 0.000 1.059 87 D HN 0.457 nan 8.370 nan 0.000 0.515 88 V N 1.924 121.832 119.914 -0.010 0.000 2.982 88 V HA -0.179 3.941 4.120 0.001 0.000 0.265 88 V C 1.768 177.855 176.094 -0.012 0.000 1.122 88 V CA 1.796 64.090 62.300 -0.010 0.000 1.143 88 V CB -1.057 30.761 31.823 -0.009 0.000 0.726 88 V HN 0.494 nan 8.190 nan 0.000 0.507 89 S N -0.679 115.013 115.700 -0.012 0.000 2.562 89 S HA 0.193 4.664 4.470 0.001 0.000 0.221 89 S C 0.670 175.261 174.600 -0.015 0.000 0.975 89 S CA -0.213 57.979 58.200 -0.013 0.000 0.918 89 S CB -0.465 62.727 63.200 -0.013 0.000 0.772 89 S HN 0.436 nan 8.310 nan 0.000 0.531 90 L N 2.993 124.207 121.223 -0.015 0.000 2.467 90 L HA 0.405 4.745 4.340 0.001 0.000 0.270 90 L C -2.206 174.652 176.870 -0.020 0.000 1.205 90 L CA -1.621 53.209 54.840 -0.017 0.000 0.828 90 L CB -0.530 41.520 42.059 -0.016 0.000 1.101 90 L HN 0.082 nan 8.230 nan 0.000 0.479 91 P HA 0.220 nan 4.420 nan 0.000 0.268 91 P C -0.218 177.064 177.300 -0.030 0.000 1.204 91 P CA -0.114 62.969 63.100 -0.029 0.000 0.768 91 P CB 0.541 32.221 31.700 -0.033 0.000 0.842 92 G N 1.606 110.386 108.800 -0.032 0.000 2.557 92 G HA2 0.488 4.448 3.960 0.001 0.000 0.292 92 G HA3 0.488 4.448 3.960 0.001 0.000 0.292 92 G C -0.551 174.325 174.900 -0.041 0.000 1.237 92 G CA -0.539 44.542 45.100 -0.031 0.000 0.978 92 G HN 0.653 nan 8.290 nan 0.000 0.498 93 A N 0.113 122.911 122.820 -0.037 0.000 2.566 93 A HA 0.383 4.703 4.320 0.001 0.000 0.245 93 A C 1.274 178.816 177.584 -0.070 0.000 1.056 93 A CA 0.565 52.574 52.037 -0.046 0.000 0.757 93 A CB -0.194 18.787 19.000 -0.032 0.000 0.979 93 A HN 1.569 nan 8.150 nan 0.000 0.508 94 S N 4.250 119.888 115.700 -0.102 0.000 4.117 94 S HA 0.250 4.721 4.470 0.001 0.000 0.191 94 S C 0.187 174.649 174.600 -0.230 0.000 1.308 94 S CA -0.574 57.526 58.200 -0.167 0.000 0.906 94 S CB -0.741 62.337 63.200 -0.204 0.000 1.565 94 S HN 0.476 nan 8.310 nan 0.000 0.439 95 L N 2.341 123.483 121.223 -0.136 0.000 2.439 95 L HA 0.386 4.726 4.340 0.001 0.000 0.269 95 L C 0.566 177.369 176.870 -0.112 0.000 1.179 95 L CA -0.083 54.710 54.840 -0.079 0.000 0.828 95 L CB -0.411 41.646 42.059 -0.003 0.000 1.106 95 L HN 0.467 nan 8.230 nan 0.000 0.467 96 F N 0.819 120.767 119.950 -0.004 0.000 2.450 96 F HA 0.130 4.657 4.527 0.000 0.000 0.339 96 F C 0.886 176.682 175.800 -0.006 0.000 1.146 96 F CA 0.107 58.105 58.000 -0.004 0.000 1.267 96 F CB 0.949 39.949 39.000 -0.001 0.000 1.178 96 F HN 0.502 nan 8.300 nan 0.000 0.585 97 S N 1.100 116.919 115.700 0.199 0.000 2.605 97 S HA 0.759 5.229 4.470 0.001 0.000 0.308 97 S C -0.184 174.478 174.600 0.102 0.000 1.113 97 S CA -0.722 57.541 58.200 0.105 0.000 1.049 97 S CB 1.167 64.394 63.200 0.046 0.000 1.001 97 S HN 0.880 nan 8.310 nan 0.000 0.480 98 G N 1.323 110.164 108.800 0.069 0.000 2.510 98 G HA2 0.827 4.787 3.960 0.001 0.000 0.280 98 G HA3 0.827 4.787 3.960 0.001 0.000 0.280 98 G C 0.160 175.074 174.900 0.024 0.000 1.386 98 G CA -0.627 44.500 45.100 0.044 0.000 1.047 98 G HN 1.402 nan 8.290 nan 0.000 0.527 99 G N -2.102 106.707 108.800 0.015 0.000 2.523 99 G HA2 0.491 4.452 3.960 0.001 0.000 0.291 99 G HA3 0.491 4.452 3.960 0.001 0.000 0.291 99 G C -1.662 173.241 174.900 0.004 0.000 1.450 99 G CA -0.865 44.237 45.100 0.005 0.000 0.790 99 G HN 0.600 nan 8.290 nan 0.000 0.496 100 L N 1.137 122.356 121.223 -0.007 0.000 2.334 100 L HA 0.470 4.811 4.340 0.001 0.000 0.273 100 L C 0.478 177.331 176.870 -0.030 0.000 1.013 100 L CA -1.265 53.573 54.840 -0.004 0.000 0.816 100 L CB 1.937 43.990 42.059 -0.011 0.000 1.278 100 L HN 0.664 nan 8.230 nan 0.000 0.431 101 H N 3.553 122.560 119.070 -0.105 0.000 2.897 101 H HA 0.031 4.587 4.556 0.000 0.000 0.347 101 H C -1.935 173.240 175.328 -0.254 0.000 1.068 101 H CA -1.071 54.880 56.048 -0.160 0.000 1.426 101 H CB 1.693 31.378 29.762 -0.129 0.000 1.410 101 H HN 0.335 nan 8.280 nan 0.000 0.597 102 P HA -0.192 nan 4.420 nan 0.000 0.216 102 P C 1.723 179.011 177.300 -0.020 0.000 1.150 102 P CA 0.892 63.705 63.100 -0.479 0.000 0.843 102 P CB 0.302 31.480 31.700 -0.871 0.000 0.787 103 I N -0.827 119.820 120.570 0.129 0.000 2.286 103 I HA -0.170 4.000 4.170 0.001 0.000 0.248 103 I C 1.894 177.908 176.117 -0.172 0.000 1.115 103 I CA 1.856 63.029 61.300 -0.212 0.000 1.392 103 I CB -1.929 35.701 38.000 -0.616 0.000 1.065 103 I HN 0.043 nan 8.210 nan 0.000 0.418 104 T N 1.352 115.852 114.554 -0.090 0.000 2.777 104 T HA -0.107 4.243 4.350 0.001 0.000 0.266 104 T C 1.995 176.677 174.700 -0.029 0.000 1.040 104 T CA 0.868 62.924 62.100 -0.073 0.000 1.141 104 T CB -0.224 68.622 68.868 -0.037 0.000 0.868 104 T HN 0.048 nan 8.240 nan 0.000 0.444 105 L N 0.564 121.783 121.223 -0.007 0.000 2.017 105 L HA 0.062 4.403 4.340 0.001 0.000 0.208 105 L C 2.468 179.406 176.870 0.114 0.000 1.073 105 L CA 1.674 56.539 54.840 0.042 0.000 0.745 105 L CB -1.141 40.915 42.059 -0.005 0.000 0.894 105 L HN 0.251 nan 8.230 nan 0.000 0.432 106 M N -0.494 119.192 119.600 0.144 0.000 2.175 106 M HA -0.193 4.288 4.480 0.001 0.000 0.264 106 M C 2.215 178.512 176.300 -0.006 0.000 1.063 106 M CA 1.586 56.922 55.300 0.059 0.000 1.119 106 M CB -0.384 32.194 32.600 -0.036 0.000 1.377 106 M HN 0.337 nan 8.290 nan 0.000 0.415 107 E N -0.448 119.734 120.200 -0.031 0.000 2.077 107 E HA -0.278 4.072 4.350 0.001 0.000 0.193 107 E C 2.255 178.858 176.600 0.005 0.000 0.989 107 E CA 1.384 57.768 56.400 -0.026 0.000 0.800 107 E CB -0.204 29.460 29.700 -0.059 0.000 0.746 107 E HN 0.567 nan 8.360 nan 0.000 0.452 108 R N 0.642 121.146 120.500 0.006 0.000 2.081 108 R HA -0.189 4.151 4.340 0.001 0.000 0.235 108 R C 2.336 178.647 176.300 0.019 0.000 1.131 108 R CA 1.867 57.976 56.100 0.015 0.000 0.960 108 R CB -0.169 30.139 30.300 0.014 0.000 0.856 108 R HN 0.235 nan 8.270 nan 0.000 0.436 109 E N 0.271 120.481 120.200 0.018 0.000 2.106 109 E HA -0.173 4.178 4.350 0.001 0.000 0.192 109 E C 2.015 178.602 176.600 -0.021 0.000 0.984 109 E CA 0.964 57.361 56.400 -0.005 0.000 0.806 109 E CB -0.012 29.684 29.700 -0.007 0.000 0.750 109 E HN 0.396 nan 8.360 nan 0.000 0.458 110 L N 0.233 121.461 121.223 0.010 0.000 2.056 110 L HA -0.156 4.184 4.340 0.001 0.000 0.207 110 L C 2.521 179.488 176.870 0.162 0.000 1.078 110 L CA 0.691 55.577 54.840 0.076 0.000 0.749 110 L CB -0.273 41.865 42.059 0.132 0.000 0.901 110 L HN 0.104 nan 8.230 nan 0.000 0.433 111 V N -0.542 119.443 119.914 0.117 0.000 2.407 111 V HA -0.216 3.904 4.120 0.001 0.000 0.248 111 V C 2.538 178.687 176.094 0.093 0.000 1.055 111 V CA 1.455 63.830 62.300 0.125 0.000 1.049 111 V CB -0.416 31.449 31.823 0.070 0.000 0.662 111 V HN 0.408 nan 8.190 nan 0.000 0.455 112 E N 0.009 120.232 120.200 0.039 0.000 2.051 112 E HA -0.150 4.200 4.350 0.001 0.000 0.192 112 E C 2.201 178.785 176.600 -0.027 0.000 0.991 112 E CA 1.321 57.727 56.400 0.011 0.000 0.799 112 E CB -0.239 29.457 29.700 -0.007 0.000 0.748 112 E HN 0.555 nan 8.360 nan 0.000 0.449 113 I N 0.163 120.674 120.570 -0.098 0.000 2.127 113 I HA -0.280 3.891 4.170 0.001 0.000 0.241 113 I C 2.158 178.085 176.117 -0.317 0.000 1.075 113 I CA 1.244 62.393 61.300 -0.251 0.000 1.334 113 I CB -0.316 37.437 38.000 -0.412 0.000 1.040 113 I HN 0.000 nan 8.210 nan 0.000 0.405 114 F N 0.593 120.478 119.950 -0.107 0.000 2.407 114 F HA -0.043 4.484 4.527 0.000 0.000 0.299 114 F C 2.552 178.363 175.800 0.020 0.000 1.097 114 F CA 0.883 58.763 58.000 -0.200 0.000 1.422 114 F CB -0.461 38.294 39.000 -0.409 0.000 1.067 114 F HN -0.111 nan 8.300 nan 0.000 0.539 115 R N -0.157 120.450 120.500 0.177 0.000 2.115 115 R HA -0.067 4.273 4.340 0.001 0.000 0.230 115 R C 2.303 178.692 176.300 0.148 0.000 1.111 115 R CA 1.012 57.218 56.100 0.176 0.000 0.976 115 R CB -0.519 29.846 30.300 0.108 0.000 0.870 115 R HN 0.234 nan 8.270 nan 0.000 0.445 116 A N 0.483 123.355 122.820 0.085 0.000 2.172 116 A HA -0.031 4.290 4.320 0.001 0.000 0.216 116 A C 1.692 179.343 177.584 0.113 0.000 1.154 116 A CA 0.853 52.929 52.037 0.066 0.000 0.701 116 A CB -0.094 18.911 19.000 0.008 0.000 0.789 116 A HN 0.195 nan 8.150 nan 0.000 0.465 117 L N -1.531 119.812 121.223 0.200 0.000 2.667 117 L HA 0.296 4.636 4.340 0.001 0.000 0.232 117 L C 1.413 178.510 176.870 0.379 0.000 1.138 117 L CA 0.482 55.507 54.840 0.308 0.000 0.921 117 L CB 0.158 42.468 42.059 0.420 0.000 1.180 117 L HN 0.501 nan 8.230 nan 0.000 0.487 118 G N -1.143 107.841 108.800 0.306 0.000 2.131 118 G HA2 -0.290 3.671 3.960 0.001 0.000 0.223 118 G HA3 -0.290 3.671 3.960 0.001 0.000 0.223 118 G C -0.198 174.816 174.900 0.188 0.000 0.990 118 G CA -0.503 44.714 45.100 0.194 0.000 0.671 118 G HN 0.179 nan 8.290 nan 0.000 0.521 119 Y N 0.703 121.079 120.300 0.127 0.000 2.320 119 Y HA 0.616 5.166 4.550 0.001 0.000 0.324 119 Y C 0.948 176.876 175.900 0.047 0.000 1.190 119 Y CA -0.433 57.724 58.100 0.096 0.000 1.215 119 Y CB 0.991 39.547 38.460 0.161 0.000 1.221 119 Y HN 0.230 nan 8.280 nan 0.000 0.486 120 Q N 1.478 121.350 119.800 0.120 0.000 2.312 120 Q HA 0.716 5.056 4.340 0.001 0.000 0.263 120 Q C -0.943 175.047 176.000 -0.017 0.000 0.995 120 Q CA -1.158 54.667 55.803 0.036 0.000 0.853 120 Q CB 2.128 30.855 28.738 -0.018 0.000 1.300 120 Q HN 0.786 nan 8.270 nan 0.000 0.448 121 A N 2.163 124.982 122.820 -0.002 0.000 2.320 121 A HA 0.591 4.912 4.320 0.001 0.000 0.287 121 A C -0.239 177.313 177.584 -0.054 0.000 1.181 121 A CA -0.411 51.608 52.037 -0.030 0.000 0.831 121 A CB 0.207 19.207 19.000 0.002 0.000 1.102 121 A HN 0.503 nan 8.150 nan 0.000 0.513 122 V N 0.419 120.278 119.914 -0.091 0.000 2.925 122 V HA 0.750 4.870 4.120 0.001 0.000 0.311 122 V C -0.695 175.356 176.094 -0.071 0.000 1.104 122 V CA -0.897 61.362 62.300 -0.067 0.000 0.954 122 V CB 1.667 33.453 31.823 -0.062 0.000 1.022 122 V HN 0.891 nan 8.190 nan 0.000 0.427 123 E N 1.581 121.753 120.200 -0.046 0.000 2.235 123 E HA 0.780 5.131 4.350 0.001 0.000 0.265 123 E C -0.133 176.431 176.600 -0.060 0.000 0.940 123 E CA -0.600 55.767 56.400 -0.055 0.000 0.819 123 E CB 2.459 32.138 29.700 -0.036 0.000 1.206 123 E HN 1.099 nan 8.360 nan 0.000 0.409 124 G N 0.989 109.741 108.800 -0.079 0.000 3.013 124 G HA2 0.567 4.527 3.960 0.001 0.000 0.278 124 G HA3 0.567 4.527 3.960 0.001 0.000 0.278 124 G C -2.519 172.339 174.900 -0.070 0.000 1.353 124 G CA -1.125 43.917 45.100 -0.096 0.000 1.043 124 G HN 0.358 nan 8.290 nan 0.000 0.523 125 P HA 0.331 nan 4.420 nan 0.000 0.282 125 P C -0.075 177.221 177.300 -0.007 0.000 1.249 125 P CA -0.222 62.865 63.100 -0.022 0.000 0.806 125 P CB 2.795 34.491 31.700 -0.007 0.000 0.984 126 E N 0.316 120.538 120.200 0.036 0.000 2.076 126 E HA 0.007 4.357 4.350 0.001 0.000 0.190 126 E C 0.185 176.793 176.600 0.014 0.000 0.979 126 E CA 0.721 57.184 56.400 0.104 0.000 0.807 126 E CB 0.065 29.879 29.700 0.190 0.000 0.761 126 E HN 0.184 nan 8.360 nan 0.000 0.454 127 V N 2.259 122.153 119.914 -0.034 0.000 2.389 127 V HA 0.121 4.242 4.120 0.001 0.000 0.264 127 V C -0.147 175.947 176.094 0.001 0.000 1.049 127 V CA -0.066 62.178 62.300 -0.094 0.000 0.932 127 V CB 0.928 32.653 31.823 -0.162 0.000 1.011 127 V HN 0.114 nan 8.190 nan 0.000 0.475 128 E N 3.615 123.799 120.200 -0.028 0.000 2.320 128 E HA 0.576 4.927 4.350 0.001 0.000 0.264 128 E C -0.405 176.233 176.600 0.064 0.000 0.923 128 E CA -0.413 56.001 56.400 0.024 0.000 0.796 128 E CB 2.145 31.819 29.700 -0.044 0.000 1.262 128 E HN 0.540 nan 8.360 nan 0.000 0.428 129 S N 0.718 116.522 115.700 0.173 0.000 2.610 129 S HA 0.106 4.576 4.470 0.001 0.000 0.273 129 S C 0.915 175.600 174.600 0.142 0.000 1.274 129 S CA -0.009 58.308 58.200 0.195 0.000 1.023 129 S CB 0.942 64.304 63.200 0.270 0.000 0.962 129 S HN 0.678 nan 8.310 nan 0.000 0.523 130 E N 2.465 122.787 120.200 0.203 0.000 2.204 130 E HA -0.175 4.176 4.350 0.001 0.000 0.195 130 E C 1.415 178.120 176.600 0.176 0.000 0.990 130 E CA 1.166 57.724 56.400 0.264 0.000 0.821 130 E CB -0.176 29.788 29.700 0.441 0.000 0.750 130 E HN 0.806 nan 8.360 nan 0.000 0.477 131 F N 0.257 120.183 119.950 -0.041 0.000 2.102 131 F HA -0.188 4.339 4.527 0.000 0.000 0.298 131 F C 1.536 177.143 175.800 -0.321 0.000 1.105 131 F CA 1.528 59.397 58.000 -0.218 0.000 1.239 131 F CB -0.373 38.372 39.000 -0.424 0.000 0.991 131 F HN 0.017 nan 8.300 nan 0.000 0.474 132 F N 0.248 120.049 119.950 -0.248 0.000 2.234 132 F HA -0.029 4.498 4.527 0.001 0.000 0.296 132 F C 2.337 177.873 175.800 -0.440 0.000 1.089 132 F CA 1.472 59.218 58.000 -0.424 0.000 1.343 132 F CB -1.306 37.555 39.000 -0.231 0.000 1.040 132 F HN 0.034 nan 8.300 nan 0.000 0.498 133 N N -1.283 117.274 118.700 -0.238 0.000 2.354 133 N HA -0.089 4.651 4.740 0.001 0.000 0.179 133 N C 1.093 176.209 175.510 -0.656 0.000 1.021 133 N CA 1.272 54.014 53.050 -0.513 0.000 0.887 133 N CB 0.049 38.103 38.487 -0.722 0.000 0.974 133 N HN 0.064 nan 8.380 nan 0.000 0.437 134 F N -0.670 119.141 119.950 -0.232 0.000 2.102 134 F HA 0.291 4.819 4.527 0.001 0.000 0.245 134 F C 1.836 177.505 175.800 -0.219 0.000 1.049 134 F CA -0.242 57.623 58.000 -0.227 0.000 1.227 134 F CB -0.693 38.226 39.000 -0.134 0.000 1.527 134 F HN -0.160 nan 8.300 nan 0.000 0.624 135 D N 1.086 121.508 120.400 0.036 0.000 2.126 135 D HA -0.218 4.422 4.640 0.001 0.000 0.190 135 D C 2.199 178.360 176.300 -0.232 0.000 1.001 135 D CA 1.894 55.861 54.000 -0.056 0.000 0.841 135 D CB -0.755 40.072 40.800 0.044 0.000 0.949 135 D HN 0.249 nan 8.370 nan 0.000 0.446 136 A N 0.650 123.103 122.820 -0.611 0.000 1.972 136 A HA -0.098 4.222 4.320 0.001 0.000 0.219 136 A C 2.223 179.623 177.584 -0.307 0.000 1.169 136 A CA 0.800 52.467 52.037 -0.616 0.000 0.635 136 A CB -0.670 17.730 19.000 -1.001 0.000 0.810 136 A HN 0.241 nan 8.150 nan 0.000 0.446 137 L N -0.784 120.275 121.223 -0.274 0.000 2.660 137 L HA 0.072 4.412 4.340 0.001 0.000 0.238 137 L C 0.760 177.641 176.870 0.018 0.000 1.161 137 L CA 0.264 54.994 54.840 -0.182 0.000 0.937 137 L CB -0.589 41.227 42.059 -0.405 0.000 1.122 137 L HN 0.540 nan 8.230 nan 0.000 0.435 138 N N 0.829 119.514 118.700 -0.026 0.000 2.776 138 N HA -0.216 4.524 4.740 0.001 0.000 0.249 138 N C -0.432 175.117 175.510 0.065 0.000 1.111 138 N CA 0.571 53.615 53.050 -0.009 0.000 0.711 138 N CB -1.249 37.165 38.487 -0.123 0.000 1.065 138 N HN 0.378 nan 8.380 nan 0.000 0.556 139 I N 0.891 121.520 120.570 0.097 0.000 2.503 139 I HA 0.318 4.488 4.170 0.001 0.000 0.277 139 I C -2.066 174.081 176.117 0.051 0.000 1.078 139 I CA -1.638 59.736 61.300 0.123 0.000 1.184 139 I CB 1.151 39.262 38.000 0.185 0.000 1.353 139 I HN -0.049 nan 8.210 nan 0.000 0.490 140 P HA 0.182 nan 4.420 nan 0.000 0.276 140 P C -0.287 177.049 177.300 0.060 0.000 1.252 140 P CA -0.310 62.844 63.100 0.090 0.000 0.802 140 P CB 1.125 32.914 31.700 0.149 0.000 1.035 141 E N -0.054 120.127 120.200 -0.032 0.000 2.392 141 E HA 0.005 4.356 4.350 0.001 0.000 0.259 141 E C -0.186 176.213 176.600 -0.334 0.000 1.108 141 E CA -0.038 56.167 56.400 -0.325 0.000 0.916 141 E CB -0.209 29.132 29.700 -0.598 0.000 0.989 141 E HN 0.565 nan 8.360 nan 0.000 0.432 142 H N -0.174 118.803 119.070 -0.154 0.000 2.791 142 H HA -0.167 4.389 4.556 0.001 0.000 0.302 142 H C -0.674 174.343 175.328 -0.519 0.000 1.198 142 H CA 0.671 56.547 56.048 -0.286 0.000 1.145 142 H CB -1.543 28.032 29.762 -0.312 0.000 1.385 142 H HN 0.346 nan 8.280 nan 0.000 0.409 143 H N -2.214 116.882 119.070 0.042 0.000 2.930 143 H HA 0.104 4.660 4.556 0.001 0.000 0.371 143 H C -1.837 173.523 175.328 0.053 0.000 1.169 143 H CA -2.363 53.718 56.048 0.055 0.000 1.157 143 H CB 1.929 31.728 29.762 0.061 0.000 1.789 143 H HN -0.100 nan 8.280 nan 0.000 0.547 144 P HA -0.271 nan 4.420 nan 0.000 0.219 144 P C 1.249 178.643 177.300 0.158 0.000 1.153 144 P CA 2.546 65.721 63.100 0.125 0.000 0.865 144 P CB 0.178 31.936 31.700 0.096 0.000 0.788 145 A N -0.725 122.234 122.820 0.231 0.000 1.883 145 A HA -0.241 4.080 4.320 0.001 0.000 0.217 145 A C 2.296 180.081 177.584 0.334 0.000 1.186 145 A CA 1.581 53.808 52.037 0.318 0.000 0.624 145 A CB -0.913 18.299 19.000 0.353 0.000 0.822 145 A HN 0.001 nan 8.150 nan 0.000 0.444 146 R N 0.407 121.018 120.500 0.184 0.000 2.081 146 R HA -0.108 4.233 4.340 0.001 0.000 0.235 146 R C 1.222 177.607 176.300 0.141 0.000 1.131 146 R CA 1.484 57.618 56.100 0.058 0.000 0.960 146 R CB -0.945 29.271 30.300 -0.139 0.000 0.856 146 R HN 0.585 nan 8.270 nan 0.000 0.436 147 D N 0.246 120.705 120.400 0.099 0.000 2.384 147 D HA -0.122 4.518 4.640 0.001 0.000 0.222 147 D C 1.643 177.977 176.300 0.058 0.000 0.976 147 D CA 0.742 54.783 54.000 0.068 0.000 0.915 147 D CB -0.035 40.789 40.800 0.040 0.000 0.896 147 D HN 0.304 nan 8.370 nan 0.000 0.523 148 M N -1.009 118.638 119.600 0.077 0.000 2.388 148 M HA 0.000 4.481 4.480 0.001 0.000 0.265 148 M C 0.816 177.020 176.300 -0.160 0.000 1.088 148 M CA 0.665 55.904 55.300 -0.102 0.000 1.134 148 M CB 0.367 32.804 32.600 -0.272 0.000 1.384 148 M HN -0.045 nan 8.290 nan 0.000 0.447 149 W N 1.583 122.926 121.300 0.072 0.000 2.438 149 W HA 0.207 4.867 4.660 0.000 0.000 0.324 149 W C -0.773 175.779 176.519 0.055 0.000 1.119 149 W CA -0.575 56.825 57.345 0.092 0.000 1.221 149 W CB 0.834 30.410 29.460 0.193 0.000 1.253 149 W HN 0.007 nan 8.180 nan 0.000 0.555 150 D N 2.664 123.203 120.400 0.231 0.000 2.493 150 D HA 0.129 4.770 4.640 0.001 0.000 0.235 150 D C -0.017 176.292 176.300 0.016 0.000 1.117 150 D CA 0.056 54.106 54.000 0.083 0.000 0.930 150 D CB 0.947 41.766 40.800 0.032 0.000 1.010 150 D HN -0.033 nan 8.370 nan 0.000 0.514 151 T N 1.325 115.892 114.554 0.023 0.000 2.897 151 T HA 0.236 4.587 4.350 0.001 0.000 0.294 151 T C 0.231 174.769 174.700 -0.271 0.000 1.004 151 T CA -0.197 61.798 62.100 -0.175 0.000 1.106 151 T CB 0.553 69.215 68.868 -0.344 0.000 0.949 151 T HN 0.059 nan 8.240 nan 0.000 0.520 152 F N 2.359 122.197 119.950 -0.187 0.000 2.350 152 F HA 0.390 4.918 4.527 0.001 0.000 0.365 152 F C -0.212 175.427 175.800 -0.269 0.000 1.122 152 F CA -1.385 56.559 58.000 -0.092 0.000 1.139 152 F CB 0.319 39.254 39.000 -0.109 0.000 1.220 152 F HN 0.550 nan 8.300 nan 0.000 0.499 153 W N 5.192 126.636 121.300 0.241 0.000 2.316 153 W HA 0.642 5.302 4.660 0.001 0.000 0.321 153 W C -0.553 176.002 176.519 0.060 0.000 1.203 153 W CA -0.539 56.881 57.345 0.124 0.000 1.214 153 W CB 0.662 30.183 29.460 0.102 0.000 1.169 153 W HN 0.214 nan 8.180 nan 0.000 0.561 154 L N 1.896 123.252 121.223 0.222 0.000 2.313 154 L HA 0.815 5.156 4.340 0.001 0.000 0.268 154 L C 0.245 177.157 176.870 0.069 0.000 1.010 154 L CA -0.888 53.986 54.840 0.056 0.000 0.814 154 L CB 1.849 43.848 42.059 -0.099 0.000 1.304 154 L HN 0.328 nan 8.230 nan 0.000 0.441 155 T N -0.300 114.258 114.554 0.006 0.000 2.868 155 T HA 0.788 5.139 4.350 0.001 0.000 0.306 155 T C -0.952 173.740 174.700 -0.014 0.000 1.224 155 T CA 0.023 62.132 62.100 0.015 0.000 1.012 155 T CB 1.844 70.731 68.868 0.032 0.000 1.221 155 T HN 1.088 nan 8.240 nan 0.000 0.499 156 G N 2.510 111.317 108.800 0.012 0.000 2.521 156 G HA2 0.326 4.286 3.960 0.001 0.000 0.589 156 G HA3 0.326 4.286 3.960 0.001 0.000 0.589 156 G C -1.508 173.430 174.900 0.063 0.000 1.501 156 G CA -0.810 44.304 45.100 0.024 0.000 0.887 156 G HN 0.758 nan 8.290 nan 0.000 0.654 157 E N -0.450 119.792 120.200 0.069 0.000 2.254 157 E HA 0.758 5.108 4.350 0.001 0.000 0.258 157 E C 1.213 177.876 176.600 0.104 0.000 1.033 157 E CA 0.508 56.960 56.400 0.086 0.000 0.893 157 E CB 1.367 31.101 29.700 0.057 0.000 1.204 157 E HN 2.049 nan 8.360 nan 0.000 0.425 158 G N 0.059 108.915 108.800 0.094 0.000 2.179 158 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 158 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 158 G C -0.123 174.830 174.900 0.089 0.000 0.977 158 G CA 0.120 45.263 45.100 0.071 0.000 0.641 158 G HN 0.357 nan 8.290 nan 0.000 0.533 159 F N 2.429 122.383 119.950 0.007 0.000 2.420 159 F HA 0.707 5.235 4.527 0.000 0.000 0.352 159 F C 0.801 176.608 175.800 0.012 0.000 1.108 159 F CA -0.856 57.148 58.000 0.006 0.000 1.162 159 F CB 0.641 39.644 39.000 0.006 0.000 1.118 159 F HN 0.045 nan 8.300 nan 0.000 0.510 160 R N 6.175 126.274 120.500 -0.669 0.000 2.295 160 R HA 0.494 4.834 4.340 0.001 0.000 0.324 160 R C -1.556 174.426 176.300 -0.531 0.000 0.968 160 R CA -0.984 54.870 56.100 -0.409 0.000 0.837 160 R CB 1.423 31.558 30.300 -0.276 0.000 1.133 160 R HN 0.608 nan 8.270 nan 0.000 0.450 161 L N 3.631 124.771 121.223 -0.140 0.000 2.298 161 L HA 0.296 4.636 4.340 0.001 0.000 0.284 161 L C -0.229 176.658 176.870 0.028 0.000 1.013 161 L CA -0.219 54.634 54.840 0.021 0.000 0.824 161 L CB 1.106 43.310 42.059 0.242 0.000 1.221 161 L HN 0.612 nan 8.230 nan 0.000 0.418 162 E N 3.412 123.609 120.200 -0.005 0.000 2.277 162 E HA 0.640 4.990 4.350 0.001 0.000 0.274 162 E C 0.027 176.654 176.600 0.044 0.000 1.022 162 E CA -0.770 55.638 56.400 0.013 0.000 0.853 162 E CB 1.190 30.875 29.700 -0.024 0.000 1.086 162 E HN 0.672 nan 8.360 nan 0.000 0.397 163 G N 1.903 110.758 108.800 0.091 0.000 2.543 163 G HA2 0.230 4.190 3.960 0.001 0.000 0.290 163 G HA3 0.230 4.190 3.960 0.001 0.000 0.290 163 G C -1.657 173.250 174.900 0.012 0.000 1.310 163 G CA -1.438 43.737 45.100 0.125 0.000 1.025 163 G HN 0.451 nan 8.290 nan 0.000 0.502 164 P HA -0.073 nan 4.420 nan 0.000 0.217 164 P C 0.967 178.245 177.300 -0.036 0.000 1.148 164 P CA 1.116 64.175 63.100 -0.070 0.000 0.834 164 P CB 0.092 31.772 31.700 -0.033 0.000 0.783 165 L N -2.562 118.675 121.223 0.024 0.000 3.094 165 L HA 0.426 4.766 4.340 0.001 0.000 0.254 165 L C 1.260 178.128 176.870 -0.004 0.000 1.298 165 L CA 0.069 54.904 54.840 -0.008 0.000 1.050 165 L CB -0.665 41.396 42.059 0.003 0.000 1.420 165 L HN 0.099 nan 8.230 nan 0.000 0.548 166 G N 0.233 109.030 108.800 -0.005 0.000 2.196 166 G HA2 -0.302 3.658 3.960 0.001 0.000 0.268 166 G HA3 -0.302 3.658 3.960 0.001 0.000 0.268 166 G C 0.464 175.368 174.900 0.007 0.000 0.975 166 G CA 0.744 45.839 45.100 -0.008 0.000 0.648 166 G HN 0.591 nan 8.290 nan 0.000 0.538 167 E N 0.841 121.063 120.200 0.036 0.000 2.392 167 E HA 0.299 4.649 4.350 0.001 0.000 0.256 167 E C -0.432 176.202 176.600 0.056 0.000 1.145 167 E CA -0.270 56.154 56.400 0.041 0.000 0.929 167 E CB 0.691 30.426 29.700 0.058 0.000 0.998 167 E HN 0.244 nan 8.360 nan 0.000 0.442 168 E N 1.377 121.601 120.200 0.040 0.000 2.052 168 E HA 0.179 4.529 4.350 0.001 0.000 0.283 168 E C -0.537 176.110 176.600 0.078 0.000 1.071 168 E CA -0.454 55.972 56.400 0.043 0.000 0.851 168 E CB 1.323 31.033 29.700 0.016 0.000 1.066 168 E HN 0.384 nan 8.360 nan 0.000 0.396 169 V N 3.268 123.259 119.914 0.127 0.000 2.644 169 V HA 0.245 4.365 4.120 0.001 0.000 0.295 169 V C 0.108 176.274 176.094 0.119 0.000 1.053 169 V CA -0.194 62.202 62.300 0.160 0.000 0.987 169 V CB 1.283 33.286 31.823 0.299 0.000 1.006 169 V HN 0.578 nan 8.190 nan 0.000 0.472 170 E N 3.236 123.481 120.200 0.075 0.000 2.303 170 E HA 0.824 5.174 4.350 0.001 0.000 0.254 170 E C -0.125 176.523 176.600 0.079 0.000 0.979 170 E CA -0.281 56.161 56.400 0.070 0.000 0.843 170 E CB 1.927 31.648 29.700 0.035 0.000 1.245 170 E HN 1.312 nan 8.360 nan 0.000 0.413 171 G N 0.343 109.198 108.800 0.092 0.000 2.392 171 G HA2 -0.107 3.853 3.960 0.001 0.000 0.677 171 G HA3 -0.107 3.853 3.960 0.001 0.000 0.677 171 G C -1.203 173.789 174.900 0.153 0.000 1.334 171 G CA -1.095 44.075 45.100 0.118 0.000 0.961 171 G HN 0.370 nan 8.290 nan 0.000 0.616 172 R N -0.141 120.472 120.500 0.189 0.000 2.484 172 R HA 0.318 4.658 4.340 0.001 0.000 0.293 172 R C 0.870 177.349 176.300 0.298 0.000 1.023 172 R CA -0.104 56.142 56.100 0.243 0.000 1.037 172 R CB 0.268 30.737 30.300 0.282 0.000 0.951 172 R HN 0.437 nan 8.270 nan 0.000 0.418 173 L N 4.967 126.324 121.223 0.223 0.000 2.417 173 L HA 0.307 4.648 4.340 0.001 0.000 0.268 173 L C -0.216 176.736 176.870 0.137 0.000 1.158 173 L CA -0.290 54.631 54.840 0.136 0.000 0.819 173 L CB 0.476 42.550 42.059 0.025 0.000 1.112 173 L HN 0.499 nan 8.230 nan 0.000 0.458 174 L N 1.058 122.265 121.223 -0.026 0.000 2.838 174 L HA 0.532 4.872 4.340 0.001 0.000 0.266 174 L C -1.286 175.453 176.870 -0.219 0.000 1.040 174 L CA -0.714 54.022 54.840 -0.174 0.000 0.906 174 L CB 1.272 43.068 42.059 -0.438 0.000 1.501 174 L HN 0.262 nan 8.230 nan 0.000 0.407 175 L N 1.929 123.002 121.223 -0.249 0.000 2.292 175 L HA 0.599 4.940 4.340 0.001 0.000 0.284 175 L C 0.444 177.260 176.870 -0.090 0.000 1.065 175 L CA -0.711 53.970 54.840 -0.264 0.000 0.806 175 L CB 1.184 42.938 42.059 -0.508 0.000 1.175 175 L HN 0.801 nan 8.230 nan 0.000 0.431 176 R N 0.575 121.071 120.500 -0.006 0.000 2.538 176 R HA 0.021 4.361 4.340 0.001 0.000 0.282 176 R C 0.667 176.973 176.300 0.010 0.000 1.009 176 R CA 0.284 56.349 56.100 -0.057 0.000 1.063 176 R CB 0.001 30.271 30.300 -0.050 0.000 0.945 176 R HN 0.742 nan 8.270 nan 0.000 0.414 177 T N -0.365 114.106 114.554 -0.138 0.000 3.129 177 T HA 0.031 4.381 4.350 0.001 0.000 0.251 177 T C 0.271 174.991 174.700 0.033 0.000 1.117 177 T CA 0.522 62.584 62.100 -0.063 0.000 1.034 177 T CB -0.738 68.029 68.868 -0.169 0.000 0.968 177 T HN 0.956 nan 8.240 nan 0.000 0.526 178 H N -3.129 115.852 119.070 -0.148 0.000 2.935 178 H HA 0.363 4.919 4.556 0.000 0.000 0.297 178 H C 0.216 175.426 175.328 -0.197 0.000 1.423 178 H CA -0.615 55.371 56.048 -0.103 0.000 1.161 178 H CB 0.490 30.277 29.762 0.042 0.000 1.841 178 H HN -0.020 nan 8.280 nan 0.000 0.506 179 T N -1.606 112.865 114.554 -0.138 0.000 3.088 179 T HA -0.031 4.319 4.350 0.001 0.000 0.259 179 T C 1.544 175.993 174.700 -0.419 0.000 1.122 179 T CA 0.743 62.695 62.100 -0.247 0.000 1.095 179 T CB -0.287 68.474 68.868 -0.178 0.000 0.930 179 T HN 0.451 nan 8.240 nan 0.000 0.508 180 S N 2.993 118.270 115.700 -0.706 0.000 2.392 180 S HA -0.075 4.396 4.470 0.001 0.000 0.232 180 S C -0.225 173.955 174.600 -0.700 0.000 1.041 180 S CA 1.570 59.260 58.200 -0.850 0.000 1.026 180 S CB -1.178 61.168 63.200 -1.423 0.000 0.845 180 S HN 0.589 nan 8.310 nan 0.000 0.465 181 P HA -0.100 nan 4.420 nan 0.000 0.218 181 P C 1.306 178.404 177.300 -0.337 0.000 1.148 181 P CA 0.988 63.837 63.100 -0.418 0.000 0.822 181 P CB -0.110 31.405 31.700 -0.309 0.000 0.784 182 M N 0.152 119.559 119.600 -0.322 0.000 2.539 182 M HA -0.132 4.348 4.480 0.001 0.000 0.261 182 M C 2.135 178.314 176.300 -0.202 0.000 1.069 182 M CA 1.428 56.575 55.300 -0.254 0.000 1.081 182 M CB -1.367 31.101 32.600 -0.220 0.000 1.412 182 M HN -0.087 nan 8.290 nan 0.000 0.482 183 Q N -1.158 118.498 119.800 -0.241 0.000 2.172 183 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 183 Q C 1.488 177.419 176.000 -0.116 0.000 0.964 183 Q CA 1.420 57.114 55.803 -0.181 0.000 0.855 183 Q CB 0.210 28.793 28.738 -0.257 0.000 0.918 183 Q HN 0.435 nan 8.270 nan 0.000 0.444 184 V N 0.427 120.248 119.914 -0.156 0.000 2.599 184 V HA -0.088 4.033 4.120 0.001 0.000 0.245 184 V C 2.161 178.213 176.094 -0.069 0.000 1.046 184 V CA 1.220 63.468 62.300 -0.087 0.000 1.065 184 V CB -0.387 31.407 31.823 -0.048 0.000 0.703 184 V HN 0.287 nan 8.190 nan 0.000 0.464 185 R N -0.568 119.801 120.500 -0.218 0.000 2.080 185 R HA -0.213 4.127 4.340 0.001 0.000 0.236 185 R C 2.339 178.585 176.300 -0.090 0.000 1.137 185 R CA 2.251 58.167 56.100 -0.307 0.000 0.943 185 R CB -0.698 29.322 30.300 -0.467 0.000 0.846 185 R HN 0.535 nan 8.270 nan 0.000 0.431 186 Y N 1.409 121.622 120.300 -0.145 0.000 2.128 186 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 186 Y C 2.400 178.320 175.900 0.035 0.000 1.154 186 Y CA 1.795 59.849 58.100 -0.076 0.000 1.149 186 Y CB -0.148 38.154 38.460 -0.264 0.000 0.976 186 Y HN -0.036 nan 8.280 nan 0.000 0.505 187 M N -0.707 118.987 119.600 0.157 0.000 2.202 187 M HA -0.180 4.300 4.480 0.001 0.000 0.262 187 M C 2.165 178.567 176.300 0.170 0.000 1.063 187 M CA 1.825 57.229 55.300 0.174 0.000 1.097 187 M CB -0.494 32.020 32.600 -0.144 0.000 1.382 187 M HN 0.401 nan 8.290 nan 0.000 0.413 188 V N -2.184 117.793 119.914 0.105 0.000 2.719 188 V HA 0.026 4.146 4.120 0.001 0.000 0.252 188 V C 2.039 178.175 176.094 0.070 0.000 1.065 188 V CA 1.611 64.015 62.300 0.173 0.000 1.086 188 V CB -1.069 30.921 31.823 0.279 0.000 0.700 188 V HN 0.337 nan 8.190 nan 0.000 0.467 189 A N -0.821 121.949 122.820 -0.083 0.000 2.178 189 A HA 0.298 4.618 4.320 0.001 0.000 0.211 189 A C 0.816 177.978 177.584 -0.704 0.000 1.157 189 A CA 0.548 52.373 52.037 -0.353 0.000 0.780 189 A CB -0.491 18.241 19.000 -0.446 0.000 0.828 189 A HN 0.823 nan 8.150 nan 0.000 0.476 190 H N -2.825 116.094 119.070 -0.252 0.000 2.931 190 H HA 0.639 5.196 4.556 0.001 0.000 0.331 190 H C -0.417 174.949 175.328 0.062 0.000 1.273 190 H CA 0.013 55.925 56.048 -0.227 0.000 1.171 190 H CB 1.307 30.693 29.762 -0.628 0.000 1.898 190 H HN 0.024 nan 8.280 nan 0.000 0.562 191 T N 1.877 116.567 114.554 0.226 0.000 2.876 191 T HA 0.416 4.766 4.350 0.001 0.000 0.289 191 T C -2.751 172.093 174.700 0.240 0.000 1.014 191 T CA -2.047 60.135 62.100 0.137 0.000 0.986 191 T CB 0.960 69.837 68.868 0.015 0.000 1.021 191 T HN 0.390 nan 8.240 nan 0.000 0.458 192 P HA 0.397 nan 4.420 nan 0.000 0.274 192 P C -2.585 174.690 177.300 -0.042 0.000 1.246 192 P CA -1.219 61.882 63.100 0.001 0.000 0.795 192 P CB -0.199 31.344 31.700 -0.261 0.000 1.006 193 P HA 0.404 nan 4.420 nan 0.000 0.281 193 P C -1.002 176.302 177.300 0.006 0.000 1.249 193 P CA -0.077 62.944 63.100 -0.132 0.000 0.810 193 P CB 0.632 32.249 31.700 -0.138 0.000 1.008 194 F N -1.571 118.346 119.950 -0.054 0.000 2.817 194 F HA 0.657 5.184 4.527 0.001 0.000 0.317 194 F C -1.427 174.239 175.800 -0.224 0.000 1.168 194 F CA -1.361 56.589 58.000 -0.083 0.000 0.911 194 F CB 1.347 40.366 39.000 0.032 0.000 1.337 194 F HN 0.151 nan 8.300 nan 0.000 0.464 195 R N 2.444 123.000 120.500 0.094 0.000 2.518 195 R HA 0.704 5.044 4.340 0.001 0.000 0.296 195 R C -1.252 174.937 176.300 -0.187 0.000 1.080 195 R CA -0.607 55.322 56.100 -0.284 0.000 0.922 195 R CB 2.269 32.167 30.300 -0.670 0.000 1.184 195 R HN 0.882 nan 8.270 nan 0.000 0.445 196 I N -1.437 119.032 120.570 -0.169 0.000 2.910 196 I HA 0.800 4.970 4.170 0.001 0.000 0.310 196 I C -0.877 175.205 176.117 -0.058 0.000 1.043 196 I CA -1.271 59.878 61.300 -0.252 0.000 1.053 196 I CB 2.326 39.888 38.000 -0.730 0.000 1.242 196 I HN 0.201 nan 8.210 nan 0.000 0.452 197 V N 3.628 123.486 119.914 -0.095 0.000 2.733 197 V HA 0.533 4.654 4.120 0.001 0.000 0.306 197 V C -1.227 174.772 176.094 -0.160 0.000 1.084 197 V CA -0.541 61.682 62.300 -0.128 0.000 0.905 197 V CB 2.212 34.004 31.823 -0.053 0.000 1.010 197 V HN 0.650 nan 8.190 nan 0.000 0.424 198 V N 8.983 128.783 119.914 -0.189 0.000 2.398 198 V HA 0.690 4.810 4.120 0.001 0.000 0.282 198 V C -2.535 173.492 176.094 -0.112 0.000 1.014 198 V CA -1.768 60.441 62.300 -0.151 0.000 0.838 198 V CB 2.234 33.946 31.823 -0.185 0.000 1.018 198 V HN 0.788 nan 8.190 nan 0.000 0.432 199 P HA 0.630 nan 4.420 nan 0.000 0.274 199 P C -0.037 177.238 177.300 -0.042 0.000 1.237 199 P CA 0.267 63.347 63.100 -0.033 0.000 0.793 199 P CB 1.782 33.475 31.700 -0.012 0.000 0.977 200 G N 0.054 108.839 108.800 -0.026 0.000 2.411 200 G HA2 0.356 4.316 3.960 0.001 0.000 0.295 200 G HA3 0.356 4.316 3.960 0.001 0.000 0.295 200 G C -1.688 173.093 174.900 -0.197 0.000 1.542 200 G CA -0.888 44.166 45.100 -0.077 0.000 0.814 200 G HN 0.537 nan 8.290 nan 0.000 0.557 201 R N 0.007 120.315 120.500 -0.320 0.000 2.298 201 R HA 0.627 4.967 4.340 0.001 0.000 0.310 201 R C 0.356 176.152 176.300 -0.840 0.000 1.068 201 R CA -0.214 55.444 56.100 -0.736 0.000 0.957 201 R CB 0.952 30.923 30.300 -0.549 0.000 1.003 201 R HN 0.918 nan 8.270 nan 0.000 0.454 202 V N 1.320 120.557 119.914 -1.129 0.000 3.046 202 V HA 0.757 4.878 4.120 0.001 0.000 0.316 202 V C -1.039 174.246 176.094 -1.349 0.000 1.104 202 V CA -1.074 60.613 62.300 -1.022 0.000 1.006 202 V CB 1.813 33.202 31.823 -0.723 0.000 1.058 202 V HN 0.575 nan 8.190 nan 0.000 0.440 203 F N 0.570 120.355 119.950 -0.274 0.000 2.556 203 F HA 0.881 5.408 4.527 0.000 0.000 0.314 203 F C 0.195 176.103 175.800 0.180 0.000 1.106 203 F CA -0.788 57.207 58.000 -0.008 0.000 0.911 203 F CB 2.313 41.364 39.000 0.085 0.000 1.190 203 F HN 0.435 nan 8.300 nan 0.000 0.448 204 R N 1.641 122.429 120.500 0.481 0.000 2.548 204 R HA 0.307 4.648 4.340 0.001 0.000 0.280 204 R C -1.767 174.546 176.300 0.022 0.000 1.061 204 R CA -0.842 55.399 56.100 0.236 0.000 0.915 204 R CB 2.334 32.853 30.300 0.366 0.000 1.210 204 R HN 0.524 nan 8.270 nan 0.000 0.442 205 F N 5.147 124.658 119.950 -0.732 0.000 2.600 205 F HA 0.122 4.649 4.527 0.001 0.000 0.345 205 F C 0.155 175.844 175.800 -0.185 0.000 1.271 205 F CA -0.313 57.253 58.000 -0.722 0.000 1.138 205 F CB -0.221 38.220 39.000 -0.933 0.000 1.449 205 F HN 0.499 nan 8.300 nan 0.000 0.645 206 E N 2.374 122.765 120.200 0.318 0.000 2.445 206 E HA 0.318 4.669 4.350 0.001 0.000 0.279 206 E C -1.489 175.230 176.600 0.198 0.000 1.018 206 E CA -1.256 55.285 56.400 0.236 0.000 0.816 206 E CB 1.002 30.788 29.700 0.143 0.000 1.356 206 E HN 0.194 nan 8.360 nan 0.000 0.462 207 Q N 1.292 121.165 119.800 0.122 0.000 2.311 207 Q HA 0.186 4.526 4.340 0.001 0.000 0.272 207 Q C -0.706 175.336 176.000 0.070 0.000 1.012 207 Q CA 0.315 56.168 55.803 0.083 0.000 0.891 207 Q CB 0.996 29.751 28.738 0.028 0.000 1.201 207 Q HN 0.554 nan 8.270 nan 0.000 0.391 208 T N 0.956 115.559 114.554 0.082 0.000 2.728 208 T HA 0.506 4.857 4.350 0.001 0.000 0.296 208 T C -0.347 174.386 174.700 0.056 0.000 0.940 208 T CA -0.631 61.525 62.100 0.093 0.000 1.013 208 T CB 0.644 69.571 68.868 0.099 0.000 0.912 208 T HN 0.618 nan 8.240 nan 0.000 0.484 209 D N 3.664 124.105 120.400 0.068 0.000 2.602 209 D HA 0.589 5.229 4.640 0.001 0.000 0.228 209 D C 1.548 177.870 176.300 0.038 0.000 1.202 209 D CA -0.498 53.524 54.000 0.036 0.000 1.084 209 D CB -0.115 40.691 40.800 0.010 0.000 1.204 209 D HN 0.485 nan 8.370 nan 0.000 0.629 210 A N -1.293 121.543 122.820 0.026 0.000 2.169 210 A HA 0.176 4.496 4.320 0.001 0.000 0.212 210 A C 1.465 179.048 177.584 -0.001 0.000 1.153 210 A CA 1.497 53.517 52.037 -0.028 0.000 0.756 210 A CB -0.747 18.226 19.000 -0.046 0.000 0.813 210 A HN 0.626 nan 8.150 nan 0.000 0.471 211 T N -4.074 110.530 114.554 0.083 0.000 3.209 211 T HA 0.372 4.722 4.350 0.001 0.000 0.295 211 T C -0.301 174.237 174.700 -0.269 0.000 0.977 211 T CA -0.265 61.811 62.100 -0.040 0.000 0.922 211 T CB -0.267 68.564 68.868 -0.061 0.000 1.152 211 T HN 0.334 nan 8.240 nan 0.000 0.527 212 H N 0.410 119.444 119.070 -0.060 0.000 2.759 212 H HA 0.781 5.338 4.556 0.001 0.000 0.354 212 H C -0.716 174.598 175.328 -0.023 0.000 1.074 212 H CA -0.595 55.397 56.048 -0.093 0.000 1.226 212 H CB 1.582 31.300 29.762 -0.073 0.000 1.648 212 H HN 0.045 nan 8.280 nan 0.000 0.529 213 E N 0.744 120.980 120.200 0.059 0.000 2.336 213 E HA 0.570 4.921 4.350 0.001 0.000 0.267 213 E C -0.035 176.751 176.600 0.310 0.000 0.906 213 E CA -0.800 55.723 56.400 0.205 0.000 0.781 213 E CB 2.381 32.268 29.700 0.312 0.000 1.261 213 E HN 0.668 nan 8.360 nan 0.000 0.436 214 A N 1.049 124.058 122.820 0.315 0.000 2.147 214 A HA 0.177 4.497 4.320 0.001 0.000 0.211 214 A C 0.346 178.166 177.584 0.393 0.000 1.160 214 A CA 0.334 52.599 52.037 0.379 0.000 0.781 214 A CB 0.585 19.771 19.000 0.311 0.000 0.842 214 A HN 0.151 nan 8.150 nan 0.000 0.475 215 V N 1.732 121.812 119.914 0.277 0.000 2.419 215 V HA 0.546 4.666 4.120 0.001 0.000 0.287 215 V C -0.784 175.446 176.094 0.226 0.000 1.017 215 V CA -0.596 61.699 62.300 -0.008 0.000 0.844 215 V CB 0.379 32.022 31.823 -0.301 0.000 1.011 215 V HN 0.455 nan 8.190 nan 0.000 0.429 216 F N 1.818 121.703 119.950 -0.108 0.000 2.922 216 F HA 0.858 5.385 4.527 0.000 0.000 0.345 216 F C -0.772 174.857 175.800 -0.285 0.000 1.209 216 F CA -1.436 56.568 58.000 0.007 0.000 1.018 216 F CB 1.274 40.305 39.000 0.052 0.000 1.472 216 F HN 0.320 nan 8.300 nan 0.000 0.521 217 H N -0.667 118.428 119.070 0.042 0.000 2.637 217 H HA 0.655 5.211 4.556 0.001 0.000 0.363 217 H C -1.203 174.138 175.328 0.022 0.000 1.131 217 H CA -0.704 55.287 56.048 -0.096 0.000 1.183 217 H CB 1.950 31.643 29.762 -0.116 0.000 1.637 217 H HN 0.539 nan 8.280 nan 0.000 0.531 218 Q N 0.972 120.807 119.800 0.058 0.000 2.458 218 Q HA 0.542 4.882 4.340 0.001 0.000 0.282 218 Q C -1.337 174.692 176.000 0.047 0.000 1.106 218 Q CA -1.335 54.521 55.803 0.089 0.000 0.814 218 Q CB 3.251 32.035 28.738 0.077 0.000 1.425 218 Q HN 0.352 nan 8.270 nan 0.000 0.437 219 L N 1.333 122.599 121.223 0.071 0.000 2.372 219 L HA 0.380 4.721 4.340 0.001 0.000 0.273 219 L C -1.016 175.852 176.870 -0.002 0.000 0.989 219 L CA -0.168 54.691 54.840 0.033 0.000 0.841 219 L CB 1.421 43.531 42.059 0.085 0.000 1.225 219 L HN 0.459 nan 8.230 nan 0.000 0.414 220 E N 2.556 122.669 120.200 -0.144 0.000 2.283 220 E HA 0.708 5.058 4.350 0.001 0.000 0.267 220 E C -0.366 175.885 176.600 -0.582 0.000 1.045 220 E CA -0.371 55.844 56.400 -0.307 0.000 0.884 220 E CB 1.871 31.395 29.700 -0.293 0.000 1.106 220 E HN 0.775 nan 8.360 nan 0.000 0.408 221 G N 0.859 108.982 108.800 -1.127 0.000 2.591 221 G HA2 0.561 4.521 3.960 0.001 0.000 0.306 221 G HA3 0.561 4.521 3.960 0.001 0.000 0.306 221 G C -1.723 172.734 174.900 -0.739 0.000 1.334 221 G CA -0.382 43.927 45.100 -1.317 0.000 0.981 221 G HN 0.250 nan 8.290 nan 0.000 0.491 222 L N 1.919 122.922 121.223 -0.367 0.000 2.543 222 L HA 0.732 5.072 4.340 0.001 0.000 0.265 222 L C -1.420 175.228 176.870 -0.370 0.000 0.945 222 L CA -0.666 53.996 54.840 -0.297 0.000 0.869 222 L CB 2.308 44.285 42.059 -0.136 0.000 1.294 222 L HN 0.403 nan 8.230 nan 0.000 0.405 223 V N 5.674 125.177 119.914 -0.685 0.000 2.482 223 V HA 0.659 4.780 4.120 0.001 0.000 0.295 223 V C -0.764 174.918 176.094 -0.685 0.000 1.026 223 V CA -0.543 61.266 62.300 -0.818 0.000 0.856 223 V CB 1.984 33.111 31.823 -1.160 0.000 1.001 223 V HN 0.527 nan 8.190 nan 0.000 0.424 224 V N 3.474 122.941 119.914 -0.745 0.000 2.680 224 V HA 1.056 5.176 4.120 0.001 0.000 0.309 224 V C 0.435 176.260 176.094 -0.448 0.000 1.052 224 V CA 0.058 62.065 62.300 -0.490 0.000 0.908 224 V CB 1.727 33.298 31.823 -0.421 0.000 1.001 224 V HN 1.119 nan 8.190 nan 0.000 0.431 225 G N 2.338 110.985 108.800 -0.254 0.000 2.340 225 G HA2 0.316 4.276 3.960 0.001 0.000 0.298 225 G HA3 0.316 4.276 3.960 0.001 0.000 0.298 225 G C -1.338 173.481 174.900 -0.136 0.000 1.498 225 G CA -0.810 44.163 45.100 -0.213 0.000 0.847 225 G HN 0.662 nan 8.290 nan 0.000 0.594 226 E N -0.327 119.803 120.200 -0.118 0.000 2.415 226 E HA 0.386 4.737 4.350 0.001 0.000 0.263 226 E C 1.418 177.995 176.600 -0.039 0.000 0.995 226 E CA 1.427 57.782 56.400 -0.075 0.000 0.915 226 E CB 0.328 29.986 29.700 -0.069 0.000 0.951 226 E HN 1.987 nan 8.360 nan 0.000 0.449 227 G N 4.220 113.022 108.800 0.003 0.000 2.162 227 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 227 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 227 G C 0.270 175.248 174.900 0.129 0.000 0.976 227 G CA -0.006 45.128 45.100 0.056 0.000 0.655 227 G HN 0.464 nan 8.290 nan 0.000 0.533 228 I N 1.361 121.993 120.570 0.103 0.000 2.556 228 I HA 0.560 4.731 4.170 0.001 0.000 0.284 228 I C 0.869 177.199 176.117 0.355 0.000 1.114 228 I CA 0.291 61.725 61.300 0.223 0.000 1.418 228 I CB 0.630 38.693 38.000 0.104 0.000 1.394 228 I HN 0.447 nan 8.210 nan 0.000 0.552 229 A N 6.157 129.318 122.820 0.569 0.000 2.486 229 A HA 0.562 4.883 4.320 0.001 0.000 0.289 229 A C 0.764 178.415 177.584 0.111 0.000 1.176 229 A CA -0.677 51.487 52.037 0.210 0.000 0.757 229 A CB 1.376 20.380 19.000 0.007 0.000 1.337 229 A HN 0.735 nan 8.150 nan 0.000 0.423 230 M N 0.232 119.827 119.600 -0.007 0.000 2.279 230 M HA -0.091 4.389 4.480 0.001 0.000 0.264 230 M C 1.870 178.017 176.300 -0.256 0.000 1.062 230 M CA 1.951 57.186 55.300 -0.108 0.000 1.099 230 M CB -0.178 32.359 32.600 -0.104 0.000 1.394 230 M HN 0.901 nan 8.290 nan 0.000 0.426 231 A N -0.705 121.948 122.820 -0.277 0.000 1.972 231 A HA -0.211 4.109 4.320 0.001 0.000 0.219 231 A C 1.546 178.927 177.584 -0.338 0.000 1.169 231 A CA 1.849 53.684 52.037 -0.336 0.000 0.635 231 A CB -1.119 17.665 19.000 -0.360 0.000 0.810 231 A HN 0.698 nan 8.150 nan 0.000 0.446 232 H N -1.375 117.630 119.070 -0.108 0.000 2.395 232 H HA -0.018 4.538 4.556 0.001 0.000 0.299 232 H C 1.962 177.017 175.328 -0.455 0.000 1.070 232 H CA 1.180 57.182 56.048 -0.076 0.000 1.356 232 H CB -0.048 29.835 29.762 0.201 0.000 1.401 232 H HN 0.447 nan 8.280 nan 0.000 0.524 233 L N 1.477 122.255 121.223 -0.742 0.000 2.017 233 L HA -0.141 4.200 4.340 0.001 0.000 0.208 233 L C 1.710 178.258 176.870 -0.538 0.000 1.073 233 L CA 1.795 55.929 54.840 -1.176 0.000 0.745 233 L CB -0.322 41.286 42.059 -0.751 0.000 0.894 233 L HN 0.009 nan 8.230 nan 0.000 0.432 234 K N -0.325 119.770 120.400 -0.508 0.000 2.097 234 K HA -0.083 4.237 4.320 0.001 0.000 0.206 234 K C 2.032 178.595 176.600 -0.061 0.000 1.049 234 K CA 1.189 57.235 56.287 -0.402 0.000 0.933 234 K CB -0.728 31.480 32.500 -0.487 0.000 0.717 234 K HN 0.589 nan 8.250 nan 0.000 0.442 235 G N 1.348 110.098 108.800 -0.084 0.000 2.418 235 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 235 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 235 G C 1.636 176.616 174.900 0.133 0.000 1.158 235 G CA 1.009 46.136 45.100 0.045 0.000 0.771 235 G HN 0.354 nan 8.290 nan 0.000 0.545 236 A N 1.166 124.037 122.820 0.084 0.000 1.865 236 A HA -0.027 4.294 4.320 0.001 0.000 0.217 236 A C 2.325 179.935 177.584 0.044 0.000 1.191 236 A CA 1.619 53.756 52.037 0.166 0.000 0.623 236 A CB -0.379 18.801 19.000 0.300 0.000 0.826 236 A HN 0.262 nan 8.150 nan 0.000 0.444 237 I N -1.451 119.093 120.570 -0.043 0.000 2.361 237 I HA -0.210 3.960 4.170 0.001 0.000 0.251 237 I C 2.341 178.461 176.117 0.005 0.000 1.133 237 I CA 1.338 62.551 61.300 -0.144 0.000 1.413 237 I CB -1.606 36.225 38.000 -0.282 0.000 1.073 237 I HN 0.579 nan 8.210 nan 0.000 0.424 238 Y N 2.287 122.597 120.300 0.017 0.000 2.181 238 Y HA -0.220 4.330 4.550 0.001 0.000 0.288 238 Y C 2.535 178.432 175.900 -0.005 0.000 1.146 238 Y CA 1.715 59.844 58.100 0.049 0.000 1.164 238 Y CB 0.004 38.499 38.460 0.058 0.000 0.982 238 Y HN 0.097 nan 8.280 nan 0.000 0.515 239 E N 0.201 120.421 120.200 0.033 0.000 2.077 239 E HA -0.194 4.157 4.350 0.001 0.000 0.193 239 E C 2.203 178.641 176.600 -0.269 0.000 0.989 239 E CA 1.126 57.466 56.400 -0.101 0.000 0.800 239 E CB -0.716 28.963 29.700 -0.035 0.000 0.746 239 E HN 0.494 nan 8.360 nan 0.000 0.452 240 L N 1.090 122.124 121.223 -0.315 0.000 1.971 240 L HA -0.195 4.145 4.340 0.001 0.000 0.215 240 L C 2.224 178.901 176.870 -0.321 0.000 1.072 240 L CA 2.447 57.046 54.840 -0.403 0.000 0.758 240 L CB -1.030 40.845 42.059 -0.307 0.000 0.889 240 L HN 0.063 nan 8.230 nan 0.000 0.433 241 A N -1.145 121.541 122.820 -0.223 0.000 1.859 241 A HA -0.279 4.041 4.320 0.001 0.000 0.217 241 A C 2.156 179.612 177.584 -0.213 0.000 1.198 241 A CA 1.956 53.905 52.037 -0.147 0.000 0.629 241 A CB -0.806 18.180 19.000 -0.023 0.000 0.830 241 A HN 0.642 nan 8.150 nan 0.000 0.446 242 Q N -0.637 118.970 119.800 -0.322 0.000 2.045 242 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 242 Q C 2.455 178.337 176.000 -0.197 0.000 0.991 242 Q CA 2.001 57.648 55.803 -0.260 0.000 0.851 242 Q CB -0.945 27.603 28.738 -0.317 0.000 0.911 242 Q HN 0.681 nan 8.270 nan 0.000 0.418 243 A N 0.124 122.800 122.820 -0.241 0.000 1.972 243 A HA -0.145 4.176 4.320 0.001 0.000 0.219 243 A C 2.057 179.468 177.584 -0.288 0.000 1.169 243 A CA 1.180 53.078 52.037 -0.231 0.000 0.635 243 A CB -0.345 18.499 19.000 -0.261 0.000 0.810 243 A HN 0.281 nan 8.150 nan 0.000 0.446 244 L N -2.780 118.174 121.223 -0.448 0.000 2.249 244 L HA 0.262 4.603 4.340 0.001 0.000 0.207 244 L C 0.691 177.061 176.870 -0.833 0.000 1.090 244 L CA 1.509 55.887 54.840 -0.770 0.000 0.802 244 L CB -0.215 41.134 42.059 -1.182 0.000 0.947 244 L HN 0.385 nan 8.230 nan 0.000 0.453 245 F N -0.967 118.950 119.950 -0.054 0.000 2.825 245 F HA 0.615 5.142 4.527 0.000 0.000 0.322 245 F C 1.076 176.871 175.800 -0.009 0.000 1.127 245 F CA -0.243 57.751 58.000 -0.009 0.000 1.164 245 F CB -0.368 38.643 39.000 0.018 0.000 1.101 245 F HN -0.013 nan 8.300 nan 0.000 0.529 246 G N 1.083 109.931 108.800 0.080 0.000 2.756 246 G HA2 -0.175 3.785 3.960 0.001 0.000 0.678 246 G HA3 -0.175 3.785 3.960 0.001 0.000 0.678 246 G C -2.199 172.727 174.900 0.043 0.000 1.349 246 G CA -0.878 44.254 45.100 0.053 0.000 0.847 246 G HN -0.008 nan 8.290 nan 0.000 0.548 247 P HA 0.016 nan 4.420 nan 0.000 0.218 247 P C 0.909 178.253 177.300 0.073 0.000 1.146 247 P CA 1.597 64.724 63.100 0.045 0.000 0.813 247 P CB 0.077 31.806 31.700 0.049 0.000 0.778 248 D N -1.511 118.943 120.400 0.090 0.000 2.325 248 D HA 0.050 4.691 4.640 0.001 0.000 0.234 248 D C 0.607 177.029 176.300 0.203 0.000 1.122 248 D CA 0.457 54.529 54.000 0.120 0.000 0.850 248 D CB -0.099 40.766 40.800 0.108 0.000 0.921 248 D HN 0.110 nan 8.370 nan 0.000 0.513 249 S N 0.782 116.590 115.700 0.180 0.000 2.646 249 S HA 0.508 4.978 4.470 0.001 0.000 0.276 249 S C -0.215 174.498 174.600 0.189 0.000 1.222 249 S CA -0.512 57.837 58.200 0.248 0.000 1.014 249 S CB 1.085 64.414 63.200 0.215 0.000 0.991 249 S HN 0.134 nan 8.310 nan 0.000 0.533 250 K N 0.504 121.060 120.400 0.259 0.000 2.555 250 K HA 0.683 5.003 4.320 0.001 0.000 0.279 250 K C -1.197 175.670 176.600 0.445 0.000 0.986 250 K CA -1.080 55.383 56.287 0.294 0.000 0.880 250 K CB 1.209 33.871 32.500 0.269 0.000 1.474 250 K HN 0.494 nan 8.250 nan 0.000 0.433 251 V N -1.903 118.314 119.914 0.504 0.000 2.919 251 V HA 0.738 4.858 4.120 0.001 0.000 0.316 251 V C -0.713 175.671 176.094 0.484 0.000 1.077 251 V CA -0.959 61.658 62.300 0.528 0.000 0.977 251 V CB 1.731 33.778 31.823 0.373 0.000 1.039 251 V HN 0.920 nan 8.190 nan 0.000 0.441 252 R N 1.825 122.480 120.500 0.259 0.000 2.515 252 R HA 0.612 4.952 4.340 0.001 0.000 0.291 252 R C -2.285 173.990 176.300 -0.042 0.000 1.046 252 R CA -0.479 55.617 56.100 -0.007 0.000 0.914 252 R CB 1.706 31.624 30.300 -0.637 0.000 1.191 252 R HN 0.742 nan 8.270 nan 0.000 0.435 253 F N 2.434 122.414 119.950 0.050 0.000 2.469 253 F HA 0.460 4.987 4.527 0.001 0.000 0.332 253 F C 0.155 175.977 175.800 0.036 0.000 1.103 253 F CA -0.272 57.786 58.000 0.097 0.000 0.979 253 F CB 2.241 41.295 39.000 0.091 0.000 1.137 253 F HN 0.322 nan 8.300 nan 0.000 0.463 254 Q N 3.296 123.221 119.800 0.207 0.000 2.423 254 Q HA 0.435 4.776 4.340 0.001 0.000 0.278 254 Q C -2.737 173.350 176.000 0.145 0.000 1.097 254 Q CA -2.392 53.479 55.803 0.115 0.000 0.809 254 Q CB 2.640 31.393 28.738 0.025 0.000 1.391 254 Q HN 0.251 nan 8.270 nan 0.000 0.428 255 P HA 0.178 nan 4.420 nan 0.000 0.271 255 P C -1.150 176.200 177.300 0.083 0.000 1.216 255 P CA -0.085 63.081 63.100 0.111 0.000 0.776 255 P CB 0.835 32.581 31.700 0.076 0.000 0.881 256 V N 3.078 123.050 119.914 0.097 0.000 3.226 256 V HA 0.481 4.601 4.120 0.001 0.000 0.304 256 V C -1.854 174.236 176.094 -0.006 0.000 1.336 256 V CA -0.837 61.466 62.300 0.005 0.000 1.066 256 V CB 2.150 33.944 31.823 -0.048 0.000 1.087 256 V HN 0.372 nan 8.190 nan 0.000 0.451 257 Y N 2.443 122.530 120.300 -0.355 0.000 2.360 257 Y HA 0.811 5.361 4.550 0.001 0.000 0.337 257 Y C -1.440 174.049 175.900 -0.684 0.000 1.039 257 Y CA -1.620 56.274 58.100 -0.344 0.000 1.109 257 Y CB 1.630 39.957 38.460 -0.222 0.000 1.201 257 Y HN 0.449 nan 8.280 nan 0.000 0.458 258 F N 7.214 126.666 119.950 -0.830 0.000 2.689 258 F HA 0.339 4.866 4.527 0.001 0.000 0.332 258 F C -2.017 173.193 175.800 -0.984 0.000 1.209 258 F CA -2.123 55.266 58.000 -1.019 0.000 1.028 258 F CB 1.903 40.324 39.000 -0.966 0.000 1.291 258 F HN 0.351 nan 8.300 nan 0.000 0.500 259 P HA -0.198 nan 4.420 nan 0.000 0.218 259 P C 1.093 178.349 177.300 -0.074 0.000 1.146 259 P CA 1.533 64.511 63.100 -0.204 0.000 0.820 259 P CB -0.132 31.606 31.700 0.063 0.000 0.778 260 F N -2.426 117.540 119.950 0.027 0.000 2.797 260 F HA 0.239 4.766 4.527 0.001 0.000 0.302 260 F C 0.686 176.553 175.800 0.112 0.000 1.130 260 F CA -0.805 57.204 58.000 0.014 0.000 1.387 260 F CB -1.264 37.712 39.000 -0.039 0.000 1.107 260 F HN -0.245 nan 8.300 nan 0.000 0.577 261 V N -1.732 118.245 119.914 0.105 0.000 3.141 261 V HA 0.865 4.986 4.120 0.001 0.000 0.312 261 V C -1.148 175.091 176.094 0.241 0.000 1.157 261 V CA -1.196 61.214 62.300 0.184 0.000 1.041 261 V CB 1.999 33.910 31.823 0.146 0.000 1.071 261 V HN 0.012 nan 8.190 nan 0.000 0.441 262 E N 1.006 121.304 120.200 0.164 0.000 2.782 262 E HA 0.482 4.832 4.350 0.001 0.000 0.372 262 E C -3.102 173.546 176.600 0.079 0.000 0.944 262 E CA -0.643 55.834 56.400 0.127 0.000 0.749 262 E CB 1.457 31.201 29.700 0.074 0.000 1.453 262 E HN 0.746 nan 8.360 nan 0.000 0.402 263 P HA 0.344 nan 4.420 nan 0.000 0.268 263 P C -0.278 177.124 177.300 0.169 0.000 1.208 263 P CA -0.106 63.066 63.100 0.120 0.000 0.777 263 P CB 0.871 32.625 31.700 0.090 0.000 0.875 264 G N -0.144 108.775 108.800 0.197 0.000 2.473 264 G HA2 0.721 4.681 3.960 0.001 0.000 0.321 264 G HA3 0.721 4.681 3.960 0.001 0.000 0.321 264 G C -1.588 173.486 174.900 0.291 0.000 1.200 264 G CA -0.485 44.778 45.100 0.272 0.000 0.963 264 G HN 0.656 nan 8.290 nan 0.000 0.483 265 A N 0.569 123.630 122.820 0.402 0.000 2.608 265 A HA 0.779 5.100 4.320 0.001 0.000 0.292 265 A C -0.879 176.987 177.584 0.471 0.000 1.066 265 A CA -0.716 51.568 52.037 0.411 0.000 0.676 265 A CB 1.639 20.942 19.000 0.506 0.000 1.277 265 A HN 1.113 nan 8.150 nan 0.000 0.413 266 Q N 0.025 120.021 119.800 0.327 0.000 2.377 266 Q HA 0.874 5.214 4.340 0.001 0.000 0.271 266 Q C -1.076 174.978 176.000 0.090 0.000 1.077 266 Q CA -0.751 55.161 55.803 0.182 0.000 0.820 266 Q CB 2.029 30.808 28.738 0.067 0.000 1.347 266 Q HN 1.276 nan 8.270 nan 0.000 0.444 267 F N -1.066 118.800 119.950 -0.140 0.000 2.599 267 F HA 0.961 5.489 4.527 0.000 0.000 0.311 267 F C -1.546 174.148 175.800 -0.177 0.000 1.076 267 F CA -1.123 56.649 58.000 -0.380 0.000 0.937 267 F CB 1.562 39.979 39.000 -0.973 0.000 1.282 267 F HN 0.801 nan 8.300 nan 0.000 0.460 268 A N 1.429 124.285 122.820 0.061 0.000 2.454 268 A HA 0.863 5.183 4.320 0.001 0.000 0.302 268 A C -1.188 176.717 177.584 0.534 0.000 1.079 268 A CA -0.474 51.707 52.037 0.240 0.000 0.731 268 A CB 1.712 20.863 19.000 0.252 0.000 1.299 268 A HN 1.825 nan 8.150 nan 0.000 0.413 269 V N -1.371 118.873 119.914 0.550 0.000 2.628 269 V HA 0.663 4.783 4.120 0.001 0.000 0.306 269 V C -0.295 175.993 176.094 0.324 0.000 1.045 269 V CA -0.902 61.707 62.300 0.514 0.000 0.905 269 V CB 1.633 33.711 31.823 0.425 0.000 0.997 269 V HN 1.011 nan 8.190 nan 0.000 0.436 270 W N 6.271 127.460 121.300 -0.184 0.000 2.388 270 W HA 0.324 4.985 4.660 0.001 0.000 0.308 270 W C -1.176 175.145 176.519 -0.330 0.000 1.263 270 W CA -0.513 56.430 57.345 -0.671 0.000 1.286 270 W CB 1.351 30.292 29.460 -0.865 0.000 1.294 270 W HN 0.971 nan 8.180 nan 0.000 0.493 271 W N 12.220 132.683 121.300 -1.395 0.000 2.292 271 W HA 0.251 4.911 4.660 0.001 0.000 0.352 271 W C -1.508 174.130 176.519 -1.468 0.000 0.962 271 W CA -3.176 53.302 57.345 -1.445 0.000 1.496 271 W CB 0.179 28.886 29.460 -1.256 0.000 1.381 271 W HN 0.270 nan 8.180 nan 0.000 0.363 272 P HA -0.282 nan 4.420 nan 0.000 0.216 272 P C 0.765 177.629 177.300 -0.726 0.000 1.153 272 P CA 2.157 64.845 63.100 -0.686 0.000 0.858 272 P CB 0.519 32.133 31.700 -0.144 0.000 0.789 273 E N -0.317 119.392 120.200 -0.818 0.000 2.204 273 E HA -0.019 4.332 4.350 0.001 0.000 0.194 273 E C 2.207 178.072 176.600 -1.225 0.000 0.989 273 E CA 1.447 57.408 56.400 -0.731 0.000 0.824 273 E CB -1.139 28.372 29.700 -0.314 0.000 0.756 273 E HN 0.377 nan 8.360 nan 0.000 0.477 274 G N -1.062 106.248 108.800 -2.484 0.000 3.126 274 G HA2 0.276 4.236 3.960 0.001 0.000 0.224 274 G HA3 0.276 4.236 3.960 0.001 0.000 0.224 274 G C 0.967 175.074 174.900 -1.321 0.000 1.142 274 G CA -0.006 43.560 45.100 -2.557 0.000 0.759 274 G HN 0.361 nan 8.290 nan 0.000 0.550 275 G N 0.796 108.888 108.800 -1.179 0.000 2.305 275 G HA2 -0.242 3.718 3.960 0.001 0.000 0.287 275 G HA3 -0.242 3.718 3.960 0.001 0.000 0.287 275 G C 0.150 174.653 174.900 -0.663 0.000 1.036 275 G CA 0.961 45.602 45.100 -0.765 0.000 0.887 275 G HN 1.106 nan 8.290 nan 0.000 0.505 276 K N -2.100 117.708 120.400 -0.985 0.000 2.587 276 K HA 0.462 4.782 4.320 0.001 0.000 0.276 276 K C -0.635 175.786 176.600 -0.298 0.000 0.956 276 K CA -1.545 54.526 56.287 -0.359 0.000 0.857 276 K CB 1.004 33.481 32.500 -0.039 0.000 1.431 276 K HN 0.038 nan 8.250 nan 0.000 0.420 277 W N 2.555 123.951 121.300 0.160 0.000 2.190 277 W HA 0.331 4.991 4.660 0.001 0.000 0.330 277 W C -0.171 176.391 176.519 0.072 0.000 1.299 277 W CA -0.414 57.039 57.345 0.182 0.000 1.215 277 W CB 0.588 30.179 29.460 0.219 0.000 1.147 277 W HN 0.287 nan 8.180 nan 0.000 0.563 278 L N 3.387 124.793 121.223 0.304 0.000 2.349 278 L HA 0.339 4.679 4.340 0.001 0.000 0.278 278 L C -0.050 176.896 176.870 0.128 0.000 0.996 278 L CA -1.236 53.686 54.840 0.135 0.000 0.825 278 L CB 1.246 43.318 42.059 0.021 0.000 1.243 278 L HN 0.251 nan 8.230 nan 0.000 0.412 279 E N 4.162 124.388 120.200 0.042 0.000 1.932 279 E HA 0.149 4.500 4.350 0.001 0.000 0.275 279 E C 0.692 177.202 176.600 -0.149 0.000 1.159 279 E CA 0.027 56.391 56.400 -0.059 0.000 0.905 279 E CB 1.360 31.022 29.700 -0.063 0.000 1.059 279 E HN 0.641 nan 8.360 nan 0.000 0.400 280 L N 0.971 122.043 121.223 -0.251 0.000 2.068 280 L HA 0.082 4.422 4.340 0.001 0.000 0.204 280 L C 1.316 177.922 176.870 -0.439 0.000 1.076 280 L CA 1.074 55.747 54.840 -0.278 0.000 0.753 280 L CB 0.053 42.053 42.059 -0.099 0.000 0.910 280 L HN 0.530 nan 8.230 nan 0.000 0.439 281 G N -1.871 106.332 108.800 -0.994 0.000 2.494 281 G HA2 0.468 4.428 3.960 0.001 0.000 0.308 281 G HA3 0.468 4.428 3.960 0.001 0.000 0.308 281 G C -1.470 173.117 174.900 -0.522 0.000 1.263 281 G CA -0.027 44.719 45.100 -0.589 0.000 0.840 281 G HN 0.137 nan 8.290 nan 0.000 0.479 282 G N -1.470 107.347 108.800 0.029 0.000 2.511 282 G HA2 1.016 4.976 3.960 0.001 0.000 0.318 282 G HA3 1.016 4.976 3.960 0.001 0.000 0.318 282 G C -0.366 174.753 174.900 0.364 0.000 1.210 282 G CA 0.422 45.667 45.100 0.241 0.000 0.969 282 G HN 1.948 nan 8.290 nan 0.000 0.484 283 A N -1.347 121.701 122.820 0.381 0.000 2.467 283 A HA 1.049 5.370 4.320 0.001 0.000 0.301 283 A C -0.100 177.687 177.584 0.339 0.000 1.126 283 A CA 0.261 52.542 52.037 0.408 0.000 0.632 283 A CB 1.160 20.525 19.000 0.609 0.000 1.331 283 A HN 2.581 nan 8.150 nan 0.000 0.482 284 G N -1.538 107.455 108.800 0.321 0.000 2.341 284 G HA2 0.565 4.525 3.960 0.001 0.000 0.293 284 G HA3 0.565 4.525 3.960 0.001 0.000 0.293 284 G C -1.418 173.633 174.900 0.253 0.000 1.298 284 G CA -0.615 44.639 45.100 0.258 0.000 0.868 284 G HN 0.902 nan 8.290 nan 0.000 0.540 285 M N 1.431 121.153 119.600 0.202 0.000 2.105 285 M HA 0.345 4.825 4.480 0.001 0.000 0.350 285 M C 0.841 177.224 176.300 0.139 0.000 1.308 285 M CA -0.774 54.646 55.300 0.200 0.000 1.108 285 M CB 0.585 33.284 32.600 0.164 0.000 1.622 285 M HN 0.380 nan 8.290 nan 0.000 0.468 286 V N 4.512 124.479 119.914 0.088 0.000 2.726 286 V HA -0.161 3.959 4.120 0.001 0.000 0.304 286 V C 1.164 177.180 176.094 -0.130 0.000 1.115 286 V CA 0.525 62.758 62.300 -0.112 0.000 1.264 286 V CB -0.702 30.838 31.823 -0.472 0.000 0.867 286 V HN 0.656 nan 8.190 nan 0.000 0.498 287 H N 7.946 126.931 119.070 -0.141 0.000 2.815 287 H HA 0.083 4.639 4.556 0.001 0.000 0.350 287 H C -1.570 173.718 175.328 -0.068 0.000 1.080 287 H CA -1.557 54.465 56.048 -0.044 0.000 1.433 287 H CB 1.652 31.431 29.762 0.028 0.000 1.432 287 H HN 0.389 nan 8.280 nan 0.000 0.592 288 P HA -0.139 nan 4.420 nan 0.000 0.216 288 P C 1.015 178.499 177.300 0.307 0.000 1.150 288 P CA 1.876 65.093 63.100 0.194 0.000 0.843 288 P CB 0.281 32.017 31.700 0.061 0.000 0.787 289 K N -0.948 119.744 120.400 0.486 0.000 2.217 289 K HA -0.034 4.287 4.320 0.001 0.000 0.202 289 K C 1.840 178.532 176.600 0.154 0.000 1.051 289 K CA 0.808 57.264 56.287 0.282 0.000 0.952 289 K CB -0.503 32.117 32.500 0.199 0.000 0.736 289 K HN 0.020 nan 8.250 nan 0.000 0.453 290 V N 0.683 120.650 119.914 0.089 0.000 2.307 290 V HA -0.210 3.910 4.120 0.001 0.000 0.245 290 V C 1.865 177.951 176.094 -0.013 0.000 1.045 290 V CA 1.604 63.870 62.300 -0.056 0.000 1.024 290 V CB -0.501 31.208 31.823 -0.191 0.000 0.651 290 V HN 0.140 nan 8.190 nan 0.000 0.449 291 F N 0.701 120.696 119.950 0.074 0.000 2.171 291 F HA -0.174 4.353 4.527 0.001 0.000 0.300 291 F C 2.581 178.439 175.800 0.097 0.000 1.090 291 F CA 1.318 59.351 58.000 0.054 0.000 1.293 291 F CB -0.893 38.180 39.000 0.121 0.000 1.013 291 F HN 0.212 nan 8.300 nan 0.000 0.486 292 Q N -0.408 119.571 119.800 0.298 0.000 2.079 292 Q HA -0.115 4.225 4.340 0.001 0.000 0.200 292 Q C 2.541 178.660 176.000 0.197 0.000 0.974 292 Q CA 1.356 57.294 55.803 0.227 0.000 0.840 292 Q CB -0.469 28.384 28.738 0.193 0.000 0.898 292 Q HN 0.397 nan 8.270 nan 0.000 0.430 293 A N 0.441 123.359 122.820 0.163 0.000 1.902 293 A HA -0.146 4.175 4.320 0.001 0.000 0.217 293 A C 2.338 180.055 177.584 0.222 0.000 1.181 293 A CA 1.294 53.431 52.037 0.168 0.000 0.623 293 A CB -0.735 18.301 19.000 0.061 0.000 0.818 293 A HN 0.201 nan 8.150 nan 0.000 0.443 294 V N 0.604 120.621 119.914 0.171 0.000 2.237 294 V HA -0.260 3.860 4.120 0.001 0.000 0.245 294 V C 2.237 178.492 176.094 0.269 0.000 1.046 294 V CA 2.420 64.831 62.300 0.184 0.000 1.007 294 V CB -0.761 31.077 31.823 0.025 0.000 0.638 294 V HN 0.512 nan 8.190 nan 0.000 0.445 295 D N -0.000 120.559 120.400 0.265 0.000 2.178 295 D HA -0.102 4.538 4.640 0.001 0.000 0.201 295 D C 2.174 178.598 176.300 0.206 0.000 0.980 295 D CA 1.515 55.668 54.000 0.255 0.000 0.842 295 D CB -0.250 40.695 40.800 0.241 0.000 0.948 295 D HN 0.441 nan 8.370 nan 0.000 0.472 296 A N 0.030 122.975 122.820 0.210 0.000 1.902 296 A HA -0.218 4.103 4.320 0.001 0.000 0.217 296 A C 2.162 179.854 177.584 0.181 0.000 1.181 296 A CA 1.109 53.250 52.037 0.173 0.000 0.623 296 A CB -0.976 18.130 19.000 0.178 0.000 0.818 296 A HN 0.339 nan 8.150 nan 0.000 0.443 297 Y N 0.123 120.503 120.300 0.133 0.000 2.314 297 Y HA -0.111 4.439 4.550 0.001 0.000 0.293 297 Y C 2.528 178.484 175.900 0.093 0.000 1.129 297 Y CA 1.633 59.800 58.100 0.111 0.000 1.201 297 Y CB -0.106 38.482 38.460 0.214 0.000 0.999 297 Y HN 0.232 nan 8.280 nan 0.000 0.541 298 R N 0.080 120.713 120.500 0.222 0.000 2.096 298 R HA -0.163 4.177 4.340 0.001 0.000 0.235 298 R C 2.153 178.468 176.300 0.025 0.000 1.127 298 R CA 1.781 57.959 56.100 0.131 0.000 0.968 298 R CB -0.210 30.197 30.300 0.179 0.000 0.861 298 R HN 0.461 nan 8.270 nan 0.000 0.440 299 E N 0.145 120.364 120.200 0.032 0.000 2.047 299 E HA -0.160 4.190 4.350 0.001 0.000 0.191 299 E C 2.090 178.654 176.600 -0.061 0.000 0.987 299 E CA 0.873 57.272 56.400 -0.002 0.000 0.799 299 E CB 0.059 29.772 29.700 0.022 0.000 0.752 299 E HN 0.212 nan 8.360 nan 0.000 0.449 300 R N 0.104 120.535 120.500 -0.115 0.000 2.103 300 R HA -0.173 4.167 4.340 0.001 0.000 0.242 300 R C 1.910 178.094 176.300 -0.194 0.000 1.142 300 R CA 0.969 56.962 56.100 -0.178 0.000 0.960 300 R CB -0.178 29.944 30.300 -0.295 0.000 0.858 300 R HN 0.101 nan 8.270 nan 0.000 0.439 301 L N -0.520 120.565 121.223 -0.229 0.000 2.610 301 L HA 0.113 4.453 4.340 0.001 0.000 0.232 301 L C 1.248 178.066 176.870 -0.086 0.000 1.149 301 L CA 1.377 56.115 54.840 -0.169 0.000 0.872 301 L CB -0.134 41.826 42.059 -0.165 0.000 0.992 301 L HN 0.505 nan 8.230 nan 0.000 0.447 302 G N -0.971 107.790 108.800 -0.065 0.000 2.136 302 G HA2 -0.244 3.716 3.960 0.001 0.000 0.242 302 G HA3 -0.244 3.716 3.960 0.001 0.000 0.242 302 G C 0.304 175.192 174.900 -0.020 0.000 0.989 302 G CA 0.181 45.258 45.100 -0.038 0.000 0.682 302 G HN 0.262 nan 8.290 nan 0.000 0.522 303 L N 1.308 122.526 121.223 -0.008 0.000 2.360 303 L HA 0.537 4.877 4.340 0.001 0.000 0.271 303 L C -1.361 175.523 176.870 0.023 0.000 1.057 303 L CA -2.229 52.617 54.840 0.009 0.000 0.803 303 L CB 1.277 43.353 42.059 0.028 0.000 1.207 303 L HN -0.027 nan 8.230 nan 0.000 0.445 304 P HA 0.229 nan 4.420 nan 0.000 0.276 304 P C -2.674 174.654 177.300 0.045 0.000 1.244 304 P CA -1.523 61.590 63.100 0.022 0.000 0.801 304 P CB 0.073 31.776 31.700 0.004 0.000 1.006 305 P HA 0.106 nan 4.420 nan 0.000 0.269 305 P C -0.260 177.061 177.300 0.035 0.000 1.215 305 P CA 0.010 63.159 63.100 0.082 0.000 0.780 305 P CB 0.569 32.311 31.700 0.070 0.000 0.898 306 A N 1.123 123.971 122.820 0.047 0.000 2.701 306 A HA 0.217 4.538 4.320 0.001 0.000 0.241 306 A C 0.128 177.382 177.584 -0.551 0.000 1.231 306 A CA -0.025 51.878 52.037 -0.222 0.000 1.003 306 A CB -0.082 18.755 19.000 -0.270 0.000 1.281 306 A HN 0.450 nan 8.150 nan 0.000 0.600 307 Y N -0.768 119.504 120.300 -0.046 0.000 2.706 307 Y HA 0.316 4.866 4.550 0.001 0.000 0.255 307 Y C 1.724 177.475 175.900 -0.250 0.000 1.163 307 Y CA -0.461 57.513 58.100 -0.210 0.000 1.174 307 Y CB 0.387 38.729 38.460 -0.195 0.000 1.200 307 Y HN 0.150 nan 8.280 nan 0.000 0.544 308 R N 0.706 121.172 120.500 -0.057 0.000 2.066 308 R HA 0.055 4.395 4.340 0.001 0.000 0.232 308 R C 1.866 178.117 176.300 -0.081 0.000 1.131 308 R CA 1.378 57.458 56.100 -0.034 0.000 0.955 308 R CB -0.619 29.675 30.300 -0.010 0.000 0.851 308 R HN 0.339 nan 8.270 nan 0.000 0.432 309 G N -0.289 108.440 108.800 -0.119 0.000 4.098 309 G HA2 0.403 4.364 3.960 0.001 0.000 0.300 309 G HA3 0.403 4.364 3.960 0.001 0.000 0.300 309 G C -0.679 174.135 174.900 -0.144 0.000 1.187 309 G CA 0.071 45.107 45.100 -0.106 0.000 0.964 309 G HN 0.126 nan 8.290 nan 0.000 0.559 310 V N -2.679 117.097 119.914 -0.230 0.000 3.102 310 V HA 0.957 5.078 4.120 0.001 0.000 0.312 310 V C -0.089 175.848 176.094 -0.262 0.000 1.135 310 V CA -0.503 61.651 62.300 -0.243 0.000 1.022 310 V CB 1.455 33.095 31.823 -0.306 0.000 1.056 310 V HN 0.246 nan 8.190 nan 0.000 0.436 311 T N -1.535 112.965 114.554 -0.089 0.000 2.773 311 T HA 1.013 5.364 4.350 0.001 0.000 0.278 311 T C 0.050 174.871 174.700 0.202 0.000 1.011 311 T CA -0.494 61.683 62.100 0.129 0.000 1.014 311 T CB 1.612 70.567 68.868 0.146 0.000 1.293 311 T HN 2.235 nan 8.240 nan 0.000 0.554 312 G N -0.027 108.965 108.800 0.319 0.000 2.411 312 G HA2 0.515 4.475 3.960 0.001 0.000 0.295 312 G HA3 0.515 4.475 3.960 0.001 0.000 0.295 312 G C -1.676 173.353 174.900 0.214 0.000 1.542 312 G CA -0.886 44.322 45.100 0.180 0.000 0.814 312 G HN 1.045 nan 8.290 nan 0.000 0.557 313 F N -0.460 119.563 119.950 0.122 0.000 2.579 313 F HA 0.978 5.505 4.527 0.000 0.000 0.324 313 F C -0.027 175.830 175.800 0.095 0.000 1.058 313 F CA -1.371 56.707 58.000 0.131 0.000 0.944 313 F CB 1.991 41.096 39.000 0.175 0.000 1.245 313 F HN 1.149 nan 8.300 nan 0.000 0.477 314 A N 1.871 124.933 122.820 0.405 0.000 2.594 314 A HA 0.854 5.174 4.320 0.001 0.000 0.295 314 A C -1.842 175.919 177.584 0.296 0.000 1.071 314 A CA -0.634 51.495 52.037 0.153 0.000 0.685 314 A CB 1.347 20.342 19.000 -0.009 0.000 1.285 314 A HN 1.336 nan 8.150 nan 0.000 0.405 315 F N -1.080 118.993 119.950 0.205 0.000 2.662 315 F HA 0.903 5.431 4.527 0.000 0.000 0.312 315 F C -0.037 175.843 175.800 0.134 0.000 1.113 315 F CA -0.937 57.193 58.000 0.216 0.000 0.951 315 F CB 1.433 40.596 39.000 0.272 0.000 1.344 315 F HN 1.031 nan 8.300 nan 0.000 0.462 316 G N 1.725 110.800 108.800 0.459 0.000 2.739 316 G HA2 0.654 4.614 3.960 0.001 0.000 0.291 316 G HA3 0.654 4.614 3.960 0.001 0.000 0.291 316 G C -2.170 172.922 174.900 0.320 0.000 1.478 316 G CA -0.877 44.394 45.100 0.285 0.000 1.062 316 G HN 0.990 nan 8.290 nan 0.000 0.532 317 L N 0.614 122.019 121.223 0.303 0.000 2.333 317 L HA 0.989 5.330 4.340 0.001 0.000 0.263 317 L C 0.337 177.297 176.870 0.150 0.000 1.014 317 L CA -1.516 53.446 54.840 0.202 0.000 0.820 317 L CB 1.658 43.875 42.059 0.263 0.000 1.352 317 L HN 0.532 nan 8.230 nan 0.000 0.421 318 G N 0.591 109.446 108.800 0.090 0.000 2.351 318 G HA2 0.461 4.422 3.960 0.001 0.000 0.287 318 G HA3 0.461 4.422 3.960 0.001 0.000 0.287 318 G C 0.637 175.568 174.900 0.051 0.000 1.159 318 G CA -0.331 44.825 45.100 0.094 0.000 0.929 318 G HN 0.630 nan 8.290 nan 0.000 0.435 319 V N 3.008 122.960 119.914 0.064 0.000 2.307 319 V HA -0.149 3.971 4.120 0.001 0.000 0.245 319 V C 2.674 178.702 176.094 -0.111 0.000 1.045 319 V CA 2.085 64.371 62.300 -0.023 0.000 1.024 319 V CB -0.543 31.256 31.823 -0.040 0.000 0.651 319 V HN 0.690 nan 8.190 nan 0.000 0.449 320 E N 0.047 120.166 120.200 -0.136 0.000 2.058 320 E HA -0.238 4.113 4.350 0.001 0.000 0.194 320 E C 2.369 178.954 176.600 -0.026 0.000 0.997 320 E CA 1.269 57.527 56.400 -0.238 0.000 0.801 320 E CB -0.318 29.279 29.700 -0.172 0.000 0.746 320 E HN 0.319 nan 8.360 nan 0.000 0.450 321 R N -0.063 120.417 120.500 -0.032 0.000 2.103 321 R HA -0.122 4.218 4.340 0.001 0.000 0.242 321 R C 2.095 178.357 176.300 -0.064 0.000 1.142 321 R CA 0.850 56.923 56.100 -0.045 0.000 0.960 321 R CB -0.629 29.624 30.300 -0.079 0.000 0.858 321 R HN 0.171 nan 8.270 nan 0.000 0.439 322 L N -0.342 120.836 121.223 -0.075 0.000 2.131 322 L HA 0.137 4.478 4.340 0.001 0.000 0.206 322 L C 1.906 178.663 176.870 -0.188 0.000 1.087 322 L CA 1.885 56.660 54.840 -0.108 0.000 0.767 322 L CB -0.830 41.178 42.059 -0.085 0.000 0.917 322 L HN 0.172 nan 8.230 nan 0.000 0.441 323 A N -0.660 122.055 122.820 -0.174 0.000 1.902 323 A HA -0.227 4.094 4.320 0.001 0.000 0.217 323 A C 2.280 179.825 177.584 -0.065 0.000 1.181 323 A CA 2.047 53.936 52.037 -0.247 0.000 0.623 323 A CB -0.507 18.466 19.000 -0.045 0.000 0.818 323 A HN 0.480 nan 8.150 nan 0.000 0.443 324 M N -0.456 119.216 119.600 0.121 0.000 2.082 324 M HA -0.197 4.284 4.480 0.001 0.000 0.258 324 M C 2.170 178.456 176.300 -0.023 0.000 1.071 324 M CA 2.178 57.563 55.300 0.142 0.000 1.103 324 M CB -0.617 32.059 32.600 0.126 0.000 1.307 324 M HN 0.594 nan 8.290 nan 0.000 0.409 325 L N -1.518 119.600 121.223 -0.177 0.000 2.376 325 L HA -0.015 4.325 4.340 0.001 0.000 0.219 325 L C 2.207 178.829 176.870 -0.413 0.000 1.133 325 L CA 1.526 56.121 54.840 -0.408 0.000 0.816 325 L CB -0.697 40.978 42.059 -0.640 0.000 0.933 325 L HN 0.137 nan 8.230 nan 0.000 0.449 326 R N -1.353 118.965 120.500 -0.303 0.000 2.112 326 R HA -0.011 4.329 4.340 0.001 0.000 0.216 326 R C 1.055 177.289 176.300 -0.110 0.000 1.080 326 R CA 0.816 56.745 56.100 -0.286 0.000 0.996 326 R CB -0.031 29.976 30.300 -0.489 0.000 0.902 326 R HN 0.441 nan 8.270 nan 0.000 0.449 327 Y N -0.519 119.842 120.300 0.101 0.000 2.507 327 Y HA 0.391 4.941 4.550 0.001 0.000 0.254 327 Y C 0.928 176.925 175.900 0.162 0.000 1.171 327 Y CA -0.421 57.788 58.100 0.183 0.000 1.238 327 Y CB 0.660 39.341 38.460 0.368 0.000 1.148 327 Y HN 0.279 nan 8.280 nan 0.000 0.525 328 G N 1.443 110.369 108.800 0.210 0.000 2.273 328 G HA2 -0.299 3.662 3.960 0.001 0.000 0.280 328 G HA3 -0.299 3.662 3.960 0.001 0.000 0.280 328 G C -0.083 174.940 174.900 0.204 0.000 1.047 328 G CA 0.046 45.243 45.100 0.161 0.000 0.869 328 G HN 0.368 nan 8.290 nan 0.000 0.502 329 I N 1.086 121.804 120.570 0.247 0.000 2.325 329 I HA 0.204 4.374 4.170 0.001 0.000 0.291 329 I C -0.196 176.013 176.117 0.153 0.000 1.019 329 I CA -2.241 59.226 61.300 0.279 0.000 1.302 329 I CB 1.544 39.727 38.000 0.305 0.000 1.401 329 I HN 0.001 nan 8.210 nan 0.000 0.485 330 P HA -0.053 nan 4.420 nan 0.000 0.227 330 P C 0.017 177.254 177.300 -0.104 0.000 1.161 330 P CA 1.060 64.189 63.100 0.048 0.000 0.788 330 P CB 0.589 32.349 31.700 0.100 0.000 0.822 331 D N -0.361 119.844 120.400 -0.324 0.000 2.620 331 D HA 0.139 4.780 4.640 0.001 0.000 0.252 331 D C 0.812 176.795 176.300 -0.529 0.000 1.207 331 D CA -0.705 52.964 54.000 -0.551 0.000 0.884 331 D CB 1.760 41.947 40.800 -1.020 0.000 1.262 331 D HN -0.173 nan 8.370 nan 0.000 0.552 332 I N 3.716 124.165 120.570 -0.201 0.000 2.423 332 I HA -0.214 3.957 4.170 0.001 0.000 0.254 332 I C 1.860 177.995 176.117 0.030 0.000 1.151 332 I CA 1.031 62.354 61.300 0.038 0.000 1.421 332 I CB 0.232 38.328 38.000 0.160 0.000 1.079 332 I HN 0.299 nan 8.210 nan 0.000 0.431 333 R N -0.613 119.804 120.500 -0.139 0.000 2.285 333 R HA -0.154 4.186 4.340 0.001 0.000 0.213 333 R C 1.806 178.062 176.300 -0.073 0.000 1.068 333 R CA 0.832 56.901 56.100 -0.051 0.000 1.004 333 R CB -0.230 30.019 30.300 -0.085 0.000 0.873 333 R HN 0.401 nan 8.270 nan 0.000 0.467 334 Y N -0.387 119.694 120.300 -0.366 0.000 2.200 334 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 334 Y C 1.808 177.380 175.900 -0.547 0.000 1.137 334 Y CA 0.328 57.980 58.100 -0.748 0.000 1.163 334 Y CB -0.734 36.809 38.460 -1.528 0.000 0.988 334 Y HN -0.100 nan 8.280 nan 0.000 0.518 335 F N -1.026 118.955 119.950 0.051 0.000 2.063 335 F HA -0.299 4.228 4.527 0.000 0.000 0.297 335 F C 1.900 177.797 175.800 0.162 0.000 1.099 335 F CA 1.552 59.665 58.000 0.188 0.000 1.220 335 F CB -1.385 37.683 39.000 0.113 0.000 0.972 335 F HN -0.052 nan 8.300 nan 0.000 0.487 336 F N -0.130 120.063 119.950 0.404 0.000 2.692 336 F HA 0.266 4.793 4.527 0.000 0.000 0.303 336 F C 2.087 178.001 175.800 0.191 0.000 1.114 336 F CA 0.171 58.339 58.000 0.280 0.000 1.361 336 F CB -0.735 38.388 39.000 0.206 0.000 1.063 336 F HN -0.077 nan 8.300 nan 0.000 0.550 337 G N -0.520 108.448 108.800 0.280 0.000 2.484 337 G HA2 0.127 4.087 3.960 0.001 0.000 0.218 337 G HA3 0.127 4.087 3.960 0.001 0.000 0.218 337 G C 1.824 176.831 174.900 0.178 0.000 1.130 337 G CA 0.561 45.768 45.100 0.179 0.000 0.784 337 G HN 0.537 nan 8.290 nan 0.000 0.543 338 G N -0.269 108.667 108.800 0.227 0.000 2.196 338 G HA2 -0.360 3.601 3.960 0.001 0.000 0.268 338 G HA3 -0.360 3.601 3.960 0.001 0.000 0.268 338 G C 0.620 175.618 174.900 0.162 0.000 0.975 338 G CA 0.546 45.766 45.100 0.200 0.000 0.648 338 G HN 0.750 nan 8.290 nan 0.000 0.538 339 R N 0.848 121.443 120.500 0.159 0.000 2.345 339 R HA 0.407 4.748 4.340 0.001 0.000 0.331 339 R C 2.010 178.401 176.300 0.152 0.000 1.067 339 R CA -0.416 55.762 56.100 0.129 0.000 0.962 339 R CB -0.171 30.179 30.300 0.083 0.000 0.987 339 R HN 0.336 nan 8.270 nan 0.000 0.451 340 L N 3.548 124.833 121.223 0.103 0.000 2.089 340 L HA -0.288 4.053 4.340 0.001 0.000 0.213 340 L C 2.013 178.916 176.870 0.055 0.000 1.079 340 L CA 1.436 56.322 54.840 0.076 0.000 0.758 340 L CB -0.440 41.655 42.059 0.060 0.000 0.891 340 L HN 0.545 nan 8.230 nan 0.000 0.433 341 K N -0.332 120.099 120.400 0.053 0.000 2.147 341 K HA -0.185 4.135 4.320 0.001 0.000 0.205 341 K C 1.756 178.371 176.600 0.024 0.000 1.049 341 K CA 1.338 57.637 56.287 0.020 0.000 0.936 341 K CB -0.350 32.157 32.500 0.012 0.000 0.722 341 K HN 0.207 nan 8.250 nan 0.000 0.446 342 F N 0.294 120.195 119.950 -0.081 0.000 2.118 342 F HA 0.024 4.551 4.527 0.000 0.000 0.293 342 F C 1.461 177.294 175.800 0.056 0.000 1.102 342 F CA 1.082 59.029 58.000 -0.088 0.000 1.247 342 F CB -0.354 38.556 39.000 -0.150 0.000 1.017 342 F HN -0.125 nan 8.300 nan 0.000 0.475 343 L N 0.436 121.599 121.223 -0.100 0.000 1.989 343 L HA -0.237 4.104 4.340 0.001 0.000 0.211 343 L C 2.293 179.133 176.870 -0.050 0.000 1.071 343 L CA 1.974 56.730 54.840 -0.140 0.000 0.749 343 L CB -1.135 40.908 42.059 -0.026 0.000 0.890 343 L HN 0.185 nan 8.230 nan 0.000 0.431 344 E N -0.011 120.151 120.200 -0.062 0.000 2.333 344 E HA -0.261 4.089 4.350 0.001 0.000 0.200 344 E C 1.992 178.491 176.600 -0.168 0.000 1.010 344 E CA 0.760 57.115 56.400 -0.075 0.000 0.841 344 E CB -0.164 29.505 29.700 -0.052 0.000 0.757 344 E HN 0.589 nan 8.360 nan 0.000 0.508 345 Q N -0.655 118.953 119.800 -0.319 0.000 2.488 345 Q HA -0.063 4.277 4.340 0.001 0.000 0.211 345 Q C 0.521 176.025 176.000 -0.826 0.000 0.967 345 Q CA 0.595 56.047 55.803 -0.585 0.000 0.926 345 Q CB 0.182 28.448 28.738 -0.788 0.000 0.992 345 Q HN 0.349 nan 8.270 nan 0.000 0.506 346 F N -0.832 118.931 119.950 -0.311 0.000 2.654 346 F HA 0.235 4.762 4.527 0.000 0.000 0.303 346 F C 1.510 177.175 175.800 -0.225 0.000 1.099 346 F CA -0.331 57.477 58.000 -0.320 0.000 1.270 346 F CB 0.388 39.134 39.000 -0.424 0.000 1.024 346 F HN -0.158 nan 8.300 nan 0.000 0.548 347 K N 0.621 120.981 120.400 -0.067 0.000 2.103 347 K HA -0.109 4.211 4.320 0.001 0.000 0.207 347 K C 2.360 178.928 176.600 -0.053 0.000 1.048 347 K CA 1.354 57.613 56.287 -0.046 0.000 0.930 347 K CB -0.478 31.991 32.500 -0.050 0.000 0.716 347 K HN 0.454 nan 8.250 nan 0.000 0.444 348 G N 1.130 109.880 108.800 -0.084 0.000 2.404 348 G HA2 -0.145 3.815 3.960 0.001 0.000 0.214 348 G HA3 -0.145 3.815 3.960 0.001 0.000 0.214 348 G C 0.605 175.470 174.900 -0.059 0.000 1.189 348 G CA 0.100 45.157 45.100 -0.072 0.000 0.789 348 G HN 0.105 nan 8.290 nan 0.000 0.533 349 V N 4.308 124.174 119.914 -0.080 0.000 2.624 349 V HA 0.017 4.137 4.120 0.001 0.000 0.240 349 V C 0.539 176.608 176.094 -0.042 0.000 1.041 349 V CA -0.153 62.104 62.300 -0.071 0.000 1.237 349 V CB -1.846 29.881 31.823 -0.161 0.000 1.155 349 V HN 0.299 nan 8.190 nan 0.000 0.479 350 L N 0.000 121.212 121.223 -0.018 0.000 2.949 350 L HA 0.000 4.340 4.340 0.001 0.000 0.249 350 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 350 L CB 0.000 42.064 42.059 0.009 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502