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 3n6f_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRD DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.292 176.600 -0.513 0.000 0.988 69 K CA 0.000 56.063 56.287 -0.374 0.000 0.838 69 K CB 0.000 32.245 32.500 -0.426 0.000 1.064 70 F N 4.251 124.202 119.950 0.001 0.000 2.402 70 F HA 0.397 4.925 4.527 0.002 0.000 0.355 70 F C -2.186 173.690 175.800 0.126 0.000 1.123 70 F CA -2.277 55.744 58.000 0.034 0.000 1.021 70 F CB 1.002 40.010 39.000 0.013 0.000 1.160 70 F HN -0.056 nan 8.300 nan 0.000 0.451 71 P HA 0.113 nan 4.420 nan 0.000 0.271 71 P C -0.381 177.056 177.300 0.229 0.000 1.220 71 P CA -0.462 62.761 63.100 0.205 0.000 0.768 71 P CB 0.898 32.674 31.700 0.127 0.000 0.848 72 R N 2.501 123.098 120.500 0.161 0.000 2.442 72 R HA 0.319 4.660 4.340 0.002 0.000 0.291 72 R C -0.959 175.273 176.300 -0.113 0.000 1.069 72 R CA -0.223 55.782 56.100 -0.158 0.000 1.022 72 R CB 0.287 30.521 30.300 -0.110 0.000 0.976 72 R HN 0.267 nan 8.270 nan 0.000 0.443 73 V N 5.128 124.925 119.914 -0.195 0.000 2.483 73 V HA 0.334 4.455 4.120 0.002 0.000 0.297 73 V C -0.546 175.479 176.094 -0.115 0.000 1.027 73 V CA -0.767 61.490 62.300 -0.072 0.000 0.855 73 V CB 1.465 33.280 31.823 -0.014 0.000 0.995 73 V HN 0.753 nan 8.190 nan 0.000 0.424 74 K N 3.855 124.215 120.400 -0.066 0.000 2.324 74 K HA 0.451 4.772 4.320 0.002 0.000 0.253 74 K C -0.542 176.004 176.600 -0.090 0.000 0.932 74 K CA -0.626 55.549 56.287 -0.186 0.000 0.799 74 K CB 1.631 33.892 32.500 -0.399 0.000 1.154 74 K HN 0.686 nan 8.250 nan 0.000 0.425 75 N N 4.100 122.731 118.700 -0.115 0.000 2.419 75 N HA 0.082 4.822 4.740 0.002 0.000 0.264 75 N C -0.340 175.139 175.510 -0.052 0.000 1.031 75 N CA -0.246 52.821 53.050 0.029 0.000 0.951 75 N CB 0.499 39.019 38.487 0.054 0.000 1.101 75 N HN 0.718 nan 8.380 nan 0.000 0.488 76 W N 2.045 123.427 121.300 0.136 0.000 2.905 76 W HA 0.128 4.789 4.660 0.002 0.000 0.251 76 W C 2.106 178.684 176.519 0.099 0.000 1.305 76 W CA -0.131 57.288 57.345 0.123 0.000 1.465 76 W CB 0.320 29.873 29.460 0.156 0.000 1.122 76 W HN 0.677 nan 8.180 nan 0.000 0.659 77 E N 0.333 120.679 120.200 0.243 0.000 2.122 77 E HA -0.107 4.244 4.350 0.002 0.000 0.190 77 E C 1.661 178.285 176.600 0.039 0.000 0.977 77 E CA 1.006 57.447 56.400 0.067 0.000 0.820 77 E CB -0.165 29.503 29.700 -0.053 0.000 0.770 77 E HN 0.273 nan 8.360 nan 0.000 0.462 78 L N -1.026 120.215 121.223 0.031 0.000 2.556 78 L HA 0.324 4.665 4.340 0.002 0.000 0.226 78 L C 1.546 178.390 176.870 -0.044 0.000 1.089 78 L CA 0.448 55.286 54.840 -0.004 0.000 0.864 78 L CB 0.707 42.768 42.059 0.004 0.000 1.067 78 L HN 0.434 nan 8.230 nan 0.000 0.477 79 G N 0.365 109.108 108.800 -0.095 0.000 2.179 79 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 79 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 79 G C 0.393 175.185 174.900 -0.180 0.000 0.977 79 G CA 0.406 45.404 45.100 -0.170 0.000 0.641 79 G HN 0.436 nan 8.290 nan 0.000 0.533 80 S N -0.326 115.293 115.700 -0.135 0.000 2.584 80 S HA 0.760 5.231 4.470 0.002 0.000 0.273 80 S C -0.049 174.455 174.600 -0.161 0.000 1.311 80 S CA -0.476 57.652 58.200 -0.119 0.000 1.034 80 S CB 2.167 65.324 63.200 -0.071 0.000 0.939 80 S HN 0.595 nan 8.310 nan 0.000 0.513 81 I N 2.060 122.532 120.570 -0.163 0.000 2.498 81 I HA 0.450 4.621 4.170 0.002 0.000 0.290 81 I C 0.246 176.233 176.117 -0.217 0.000 1.032 81 I CA -0.379 60.784 61.300 -0.229 0.000 1.073 81 I CB 2.568 40.407 38.000 -0.268 0.000 1.251 81 I HN 0.968 nan 8.210 nan 0.000 0.426 82 T N 1.242 115.648 114.554 -0.248 0.000 2.910 82 T HA 0.638 4.989 4.350 0.002 0.000 0.287 82 T C -1.029 173.444 174.700 -0.379 0.000 1.050 82 T CA -0.786 61.194 62.100 -0.200 0.000 1.011 82 T CB 1.484 70.305 68.868 -0.080 0.000 1.195 82 T HN 0.260 nan 8.240 nan 0.000 0.540 83 Y N -0.122 120.171 120.300 -0.011 0.000 2.376 83 Y HA 0.446 4.997 4.550 0.002 0.000 0.340 83 Y C -0.006 175.895 175.900 0.002 0.000 0.965 83 Y CA -0.987 57.117 58.100 0.007 0.000 1.078 83 Y CB 1.742 40.193 38.460 -0.016 0.000 1.193 83 Y HN 0.689 nan 8.280 nan 0.000 0.452 84 D N 1.897 122.410 120.400 0.189 0.000 2.313 84 D HA 0.105 4.746 4.640 0.002 0.000 0.239 84 D C 0.577 176.971 176.300 0.157 0.000 1.142 84 D CA 0.119 54.202 54.000 0.139 0.000 0.847 84 D CB 1.401 42.291 40.800 0.149 0.000 1.082 84 D HN 0.806 nan 8.370 nan 0.000 0.480 85 T N 1.120 115.699 114.554 0.042 0.000 2.990 85 T HA -0.042 4.309 4.350 0.002 0.000 0.250 85 T C 1.859 176.589 174.700 0.050 0.000 1.041 85 T CA -0.279 61.813 62.100 -0.013 0.000 1.010 85 T CB 0.102 68.776 68.868 -0.324 0.000 1.003 85 T HN 0.241 nan 8.240 nan 0.000 0.499 86 L N 2.716 123.953 121.223 0.023 0.000 2.127 86 L HA -0.023 4.317 4.340 0.002 0.000 0.211 86 L C 2.681 179.491 176.870 -0.100 0.000 1.089 86 L CA 1.419 56.278 54.840 0.031 0.000 0.757 86 L CB -1.028 41.112 42.059 0.134 0.000 0.899 86 L HN 0.687 nan 8.230 nan 0.000 0.434 87 C N -1.531 117.538 119.300 -0.386 0.000 2.409 87 C HA -0.004 4.457 4.460 0.002 0.000 0.284 87 C C 2.770 177.561 174.990 -0.332 0.000 1.354 87 C CA 0.234 58.727 59.018 -0.875 0.000 1.787 87 C CB -2.197 24.923 27.740 -1.034 0.000 1.900 87 C HN 0.577 nan 8.230 nan 0.000 0.520 88 A N 0.055 122.820 122.820 -0.092 0.000 2.121 88 A HA -0.075 4.246 4.320 0.002 0.000 0.218 88 A C 2.222 179.802 177.584 -0.006 0.000 1.154 88 A CA 1.356 53.381 52.037 -0.021 0.000 0.679 88 A CB -0.439 18.624 19.000 0.106 0.000 0.795 88 A HN 0.701 nan 8.150 nan 0.000 0.458 89 Q N 0.102 119.901 119.800 -0.000 0.000 2.435 89 Q HA 0.051 4.392 4.340 0.002 0.000 0.207 89 Q C 0.884 176.915 176.000 0.051 0.000 0.956 89 Q CA 0.427 56.252 55.803 0.037 0.000 0.917 89 Q CB -0.492 28.283 28.738 0.062 0.000 0.997 89 Q HN 0.519 nan 8.270 nan 0.000 0.497 90 S N 0.937 116.656 115.700 0.033 0.000 2.533 90 S HA 0.027 4.498 4.470 0.002 0.000 0.282 90 S C 0.888 175.518 174.600 0.050 0.000 1.304 90 S CA -0.057 58.190 58.200 0.079 0.000 1.063 90 S CB 0.547 63.809 63.200 0.103 0.000 0.881 90 S HN 0.122 nan 8.310 nan 0.000 0.493 91 Q N 2.441 122.276 119.800 0.059 0.000 2.246 91 Q HA 0.246 4.587 4.340 0.002 0.000 0.222 91 Q C -0.021 176.002 176.000 0.038 0.000 0.851 91 Q CA 0.229 56.058 55.803 0.043 0.000 0.945 91 Q CB 0.586 29.352 28.738 0.047 0.000 1.122 91 Q HN 0.698 nan 8.270 nan 0.000 0.508 92 Q N 1.137 120.965 119.800 0.046 0.000 2.340 92 Q HA 0.215 4.556 4.340 0.002 0.000 0.268 92 Q C -1.307 174.719 176.000 0.043 0.000 1.031 92 Q CA -0.425 55.401 55.803 0.039 0.000 0.804 92 Q CB 1.681 30.441 28.738 0.038 0.000 1.286 92 Q HN 0.037 nan 8.270 nan 0.000 0.448 93 D N 1.837 122.255 120.400 0.031 0.000 2.304 93 D HA 0.294 4.935 4.640 0.002 0.000 0.250 93 D C 0.267 176.586 176.300 0.031 0.000 1.107 93 D CA 0.212 54.230 54.000 0.030 0.000 0.885 93 D CB 1.394 42.205 40.800 0.019 0.000 1.192 93 D HN 0.665 nan 8.370 nan 0.000 0.436 94 G N 1.190 110.013 108.800 0.037 0.000 2.531 94 G HA2 0.329 4.290 3.960 0.002 0.000 0.281 94 G HA3 0.329 4.290 3.960 0.002 0.000 0.281 94 G C -1.388 173.524 174.900 0.020 0.000 1.382 94 G CA -0.596 44.521 45.100 0.029 0.000 1.045 94 G HN 0.345 nan 8.290 nan 0.000 0.533 95 P HA 0.157 nan 4.420 nan 0.000 0.240 95 P C 0.258 177.565 177.300 0.011 0.000 1.190 95 P CA -0.013 63.093 63.100 0.010 0.000 0.781 95 P CB 0.117 31.821 31.700 0.006 0.000 0.931 96 C N 1.044 120.353 119.300 0.016 0.000 2.539 96 C HA 0.570 5.031 4.460 0.002 0.000 0.392 96 C C 1.117 176.113 174.990 0.010 0.000 1.269 96 C CA 0.021 59.047 59.018 0.014 0.000 2.250 96 C CB 0.688 28.439 27.740 0.019 0.000 2.584 96 C HN 0.382 nan 8.230 nan 0.000 0.589 97 T N -0.961 113.596 114.554 0.005 0.000 2.887 97 T HA 0.471 4.822 4.350 0.002 0.000 0.292 97 T C -2.297 172.403 174.700 -0.000 0.000 1.087 97 T CA -1.229 60.872 62.100 0.002 0.000 1.009 97 T CB 1.311 70.179 68.868 0.000 0.000 1.203 97 T HN 0.297 nan 8.240 nan 0.000 0.518 98 P HA -0.014 nan 4.420 nan 0.000 0.219 98 P C 1.522 178.819 177.300 -0.004 0.000 1.146 98 P CA 0.693 63.790 63.100 -0.004 0.000 0.808 98 P CB 0.064 31.760 31.700 -0.006 0.000 0.779 99 R N 0.150 120.648 120.500 -0.004 0.000 2.075 99 R HA -0.077 4.264 4.340 0.002 0.000 0.232 99 R C 0.583 176.880 176.300 -0.005 0.000 1.126 99 R CA 1.023 57.120 56.100 -0.004 0.000 0.963 99 R CB 0.082 30.380 30.300 -0.004 0.000 0.858 99 R HN 0.077 nan 8.270 nan 0.000 0.435 100 R N 0.053 120.551 120.500 -0.004 0.000 2.604 100 R HA 0.175 4.516 4.340 0.002 0.000 0.270 100 R C -1.777 174.522 176.300 -0.002 0.000 1.052 100 R CA -0.791 55.306 56.100 -0.004 0.000 0.902 100 R CB 0.071 30.369 30.300 -0.003 0.000 1.233 100 R HN 0.108 nan 8.270 nan 0.000 0.455 101 C N 3.515 122.813 119.300 -0.003 0.000 2.435 101 C HA 0.550 5.011 4.460 0.002 0.000 0.375 101 C C 0.275 175.268 174.990 0.004 0.000 1.281 101 C CA -0.515 58.503 59.018 0.000 0.000 1.963 101 C CB -0.537 27.198 27.740 -0.007 0.000 2.490 101 C HN 0.670 nan 8.230 nan 0.000 0.557 102 L N 6.081 127.311 121.223 0.011 0.000 3.202 102 L HA 0.348 4.689 4.340 0.002 0.000 0.278 102 L C 1.958 178.842 176.870 0.023 0.000 1.268 102 L CA 0.686 55.535 54.840 0.014 0.000 1.034 102 L CB -0.141 41.924 42.059 0.010 0.000 1.407 102 L HN 1.044 nan 8.230 nan 0.000 0.581 103 G N -0.592 108.225 108.800 0.029 0.000 2.470 103 G HA2 -0.232 3.729 3.960 0.002 0.000 0.220 103 G HA3 -0.232 3.729 3.960 0.002 0.000 0.220 103 G C 1.457 176.401 174.900 0.074 0.000 1.121 103 G CA 1.098 46.225 45.100 0.046 0.000 0.766 103 G HN 0.511 nan 8.290 nan 0.000 0.553 104 S N -0.271 115.473 115.700 0.072 0.000 2.593 104 S HA 0.300 4.771 4.470 0.002 0.000 0.217 104 S C 0.930 175.592 174.600 0.103 0.000 0.966 104 S CA -0.466 57.797 58.200 0.106 0.000 0.914 104 S CB -0.077 63.173 63.200 0.082 0.000 0.776 104 S HN 0.070 nan 8.310 nan 0.000 0.523 105 L N 2.345 123.607 121.223 0.065 0.000 2.455 105 L HA 0.175 4.516 4.340 0.002 0.000 0.272 105 L C 1.543 178.445 176.870 0.053 0.000 1.174 105 L CA -0.054 54.813 54.840 0.045 0.000 0.869 105 L CB 0.962 43.029 42.059 0.014 0.000 1.130 105 L HN 0.120 nan 8.230 nan 0.000 0.474 106 V N 4.599 124.549 119.914 0.060 0.000 2.323 106 V HA -0.149 3.972 4.120 0.002 0.000 0.244 106 V C 0.537 176.579 176.094 -0.087 0.000 1.041 106 V CA 1.318 63.660 62.300 0.070 0.000 1.025 106 V CB -0.207 31.680 31.823 0.106 0.000 0.656 106 V HN 0.673 nan 8.190 nan 0.000 0.451 107 L N -1.064 120.086 121.223 -0.120 0.000 2.406 107 L HA 0.766 5.107 4.340 0.002 0.000 0.272 107 L C -2.984 173.838 176.870 -0.080 0.000 0.980 107 L CA -1.726 53.015 54.840 -0.165 0.000 0.831 107 L CB 0.728 42.598 42.059 -0.316 0.000 1.253 107 L HN -0.113 nan 8.230 nan 0.000 0.406 108 P HA 0.607 nan 4.420 nan 0.000 0.290 108 P C -0.930 176.362 177.300 -0.013 0.000 1.275 108 P CA -0.803 62.282 63.100 -0.025 0.000 0.841 108 P CB 1.087 32.779 31.700 -0.014 0.000 1.042 122 A N -0.126 122.700 122.820 0.011 0.000 1.930 122 A HA -0.128 4.193 4.320 0.002 0.000 0.217 122 A C 1.739 179.329 177.584 0.010 0.000 1.175 122 A CA 2.090 54.135 52.037 0.013 0.000 0.627 122 A CB -0.699 18.308 19.000 0.011 0.000 0.815 122 A HN 0.588 nan 8.150 nan 0.000 0.443 123 E N 0.159 120.363 120.200 0.007 0.000 2.077 123 E HA -0.249 4.101 4.350 0.002 0.000 0.193 123 E C 2.022 178.628 176.600 0.009 0.000 0.989 123 E CA 1.282 57.684 56.400 0.005 0.000 0.800 123 E CB -0.605 29.098 29.700 0.004 0.000 0.746 123 E HN 0.757 nan 8.360 nan 0.000 0.452 124 Q N 0.320 120.128 119.800 0.012 0.000 1.993 124 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 124 Q C 2.460 178.475 176.000 0.026 0.000 0.984 124 Q CA 1.127 56.940 55.803 0.018 0.000 0.837 124 Q CB -0.248 28.499 28.738 0.015 0.000 0.902 124 Q HN 0.198 nan 8.270 nan 0.000 0.423 125 L N 0.782 122.023 121.223 0.030 0.000 2.079 125 L HA -0.209 4.132 4.340 0.002 0.000 0.210 125 L C 2.185 179.081 176.870 0.043 0.000 1.081 125 L CA 1.373 56.244 54.840 0.052 0.000 0.752 125 L CB -0.604 41.494 42.059 0.065 0.000 0.896 125 L HN 0.216 nan 8.230 nan 0.000 0.433 126 L N -0.581 120.649 121.223 0.011 0.000 2.046 126 L HA -0.177 4.164 4.340 0.002 0.000 0.208 126 L C 2.806 179.669 176.870 -0.012 0.000 1.077 126 L CA 2.145 56.969 54.840 -0.027 0.000 0.747 126 L CB -0.934 41.108 42.059 -0.027 0.000 0.896 126 L HN 0.654 nan 8.230 nan 0.000 0.432 127 S N -1.840 113.867 115.700 0.013 0.000 2.406 127 S HA -0.206 4.265 4.470 0.002 0.000 0.228 127 S C 1.871 176.506 174.600 0.058 0.000 1.020 127 S CA 0.943 59.160 58.200 0.028 0.000 0.965 127 S CB -0.524 62.691 63.200 0.025 0.000 0.798 127 S HN 0.629 nan 8.310 nan 0.000 0.488 128 Q N 0.909 120.750 119.800 0.069 0.000 2.119 128 Q HA 0.068 4.409 4.340 0.002 0.000 0.201 128 Q C 2.559 178.659 176.000 0.167 0.000 0.972 128 Q CA 1.399 57.267 55.803 0.108 0.000 0.847 128 Q CB -0.471 28.321 28.738 0.091 0.000 0.903 128 Q HN 0.799 nan 8.270 nan 0.000 0.433 129 A N 1.075 123.969 122.820 0.123 0.000 1.872 129 A HA -0.149 4.172 4.320 0.002 0.000 0.214 129 A C 1.977 179.635 177.584 0.123 0.000 1.187 129 A CA 0.960 53.066 52.037 0.115 0.000 0.614 129 A CB -0.329 18.522 19.000 -0.249 0.000 0.826 129 A HN 0.168 nan 8.150 nan 0.000 0.442 130 R N -0.479 120.051 120.500 0.049 0.000 2.097 130 R HA -0.223 4.118 4.340 0.002 0.000 0.236 130 R C 2.075 178.450 176.300 0.125 0.000 1.135 130 R CA 2.007 58.144 56.100 0.062 0.000 0.934 130 R CB -0.627 29.688 30.300 0.025 0.000 0.846 130 R HN 0.708 nan 8.270 nan 0.000 0.431 131 D N -0.262 120.219 120.400 0.134 0.000 2.116 131 D HA -0.226 4.415 4.640 0.002 0.000 0.193 131 D C 1.693 178.115 176.300 0.203 0.000 0.998 131 D CA 1.328 55.419 54.000 0.151 0.000 0.836 131 D CB -0.099 40.787 40.800 0.142 0.000 0.951 131 D HN 0.181 nan 8.370 nan 0.000 0.449 132 F N 0.603 120.640 119.950 0.146 0.000 2.146 132 F HA -0.054 4.474 4.527 0.002 0.000 0.298 132 F C 1.891 177.836 175.800 0.241 0.000 1.096 132 F CA 0.950 59.071 58.000 0.203 0.000 1.275 132 F CB -0.140 38.983 39.000 0.206 0.000 1.008 132 F HN -0.002 nan 8.300 nan 0.000 0.480 133 I N 0.884 121.476 120.570 0.037 0.000 2.286 133 I HA -0.281 3.890 4.170 0.002 0.000 0.248 133 I C 1.922 178.093 176.117 0.091 0.000 1.115 133 I CA 1.103 62.428 61.300 0.041 0.000 1.392 133 I CB -1.589 36.547 38.000 0.227 0.000 1.065 133 I HN 0.220 nan 8.210 nan 0.000 0.418 134 N N 1.077 119.851 118.700 0.123 0.000 2.104 134 N HA -0.203 4.538 4.740 0.002 0.000 0.190 134 N C 1.856 177.324 175.510 -0.069 0.000 1.024 134 N CA 1.211 54.315 53.050 0.091 0.000 0.853 134 N CB -0.334 38.235 38.487 0.136 0.000 1.008 134 N HN 0.491 nan 8.380 nan 0.000 0.424 135 Q N -0.713 119.047 119.800 -0.067 0.000 2.050 135 Q HA -0.177 4.164 4.340 0.002 0.000 0.202 135 Q C 1.819 177.583 176.000 -0.394 0.000 0.980 135 Q CA 1.345 57.105 55.803 -0.072 0.000 0.840 135 Q CB -0.304 28.528 28.738 0.156 0.000 0.898 135 Q HN 0.470 nan 8.270 nan 0.000 0.424 136 Y N 0.050 119.888 120.300 -0.770 0.000 2.128 136 Y HA -0.319 4.232 4.550 0.002 0.000 0.284 136 Y C 1.736 177.108 175.900 -0.881 0.000 1.154 136 Y CA 1.750 59.128 58.100 -1.203 0.000 1.149 136 Y CB -0.391 37.466 38.460 -1.005 0.000 0.976 136 Y HN 0.104 nan 8.280 nan 0.000 0.505 137 Y N -1.036 118.881 120.300 -0.638 0.000 2.314 137 Y HA -0.170 4.381 4.550 0.002 0.000 0.293 137 Y C 3.031 178.596 175.900 -0.557 0.000 1.129 137 Y CA 1.551 59.253 58.100 -0.664 0.000 1.201 137 Y CB -0.684 37.302 38.460 -0.790 0.000 0.999 137 Y HN 0.193 nan 8.280 nan 0.000 0.541 138 S N -0.474 115.017 115.700 -0.348 0.000 2.368 138 S HA -0.217 4.254 4.470 0.002 0.000 0.225 138 S C 2.388 176.827 174.600 -0.269 0.000 1.030 138 S CA 1.594 59.651 58.200 -0.237 0.000 0.999 138 S CB -0.667 62.445 63.200 -0.146 0.000 0.844 138 S HN 0.586 nan 8.310 nan 0.000 0.459 139 S N 1.705 117.157 115.700 -0.414 0.000 2.419 139 S HA -0.065 4.406 4.470 0.002 0.000 0.233 139 S C 1.682 176.059 174.600 -0.372 0.000 1.016 139 S CA 1.099 59.088 58.200 -0.351 0.000 0.974 139 S CB -0.922 61.994 63.200 -0.473 0.000 0.786 139 S HN 0.802 nan 8.310 nan 0.000 0.492 140 I N -2.943 117.303 120.570 -0.540 0.000 3.875 140 I HA 0.401 4.572 4.170 0.002 0.000 0.329 140 I C 0.269 176.239 176.117 -0.244 0.000 1.295 140 I CA -0.412 60.641 61.300 -0.413 0.000 1.129 140 I CB -0.214 37.442 38.000 -0.573 0.000 1.008 140 I HN -0.048 nan 8.210 nan 0.000 0.413 141 K N 1.418 121.694 120.400 -0.206 0.000 3.160 141 K HA -0.157 4.164 4.320 0.002 0.000 0.280 141 K C 0.084 176.634 176.600 -0.083 0.000 1.154 141 K CA 0.486 56.701 56.287 -0.120 0.000 0.822 141 K CB -1.226 31.223 32.500 -0.086 0.000 1.239 141 K HN 0.470 nan 8.250 nan 0.000 0.489 142 R N 0.491 120.942 120.500 -0.081 0.000 2.694 142 R HA 0.122 4.463 4.340 0.002 0.000 0.334 142 R C 0.100 176.414 176.300 0.023 0.000 1.143 142 R CA -0.119 55.990 56.100 0.014 0.000 1.073 142 R CB 0.600 30.966 30.300 0.111 0.000 1.366 142 R HN 0.041 nan 8.270 nan 0.000 0.577 143 S N -0.080 115.598 115.700 -0.037 0.000 2.515 143 S HA 0.281 4.752 4.470 0.002 0.000 0.285 143 S C 1.191 175.857 174.600 0.110 0.000 1.265 143 S CA 1.122 59.307 58.200 -0.026 0.000 1.079 143 S CB 0.305 63.483 63.200 -0.037 0.000 0.877 143 S HN 0.746 nan 8.310 nan 0.000 0.493 144 G N 3.249 112.258 108.800 0.348 0.000 2.159 144 G HA2 -0.270 3.691 3.960 0.002 0.000 0.256 144 G HA3 -0.270 3.691 3.960 0.002 0.000 0.256 144 G C 0.225 175.148 174.900 0.038 0.000 0.977 144 G CA 0.320 45.503 45.100 0.139 0.000 0.652 144 G HN 1.216 nan 8.290 nan 0.000 0.531 145 S N -0.828 114.901 115.700 0.049 0.000 2.655 145 S HA 0.554 5.025 4.470 0.002 0.000 0.265 145 S C 1.347 175.922 174.600 -0.042 0.000 1.240 145 S CA 0.286 58.489 58.200 0.004 0.000 0.986 145 S CB 1.231 64.447 63.200 0.027 0.000 0.985 145 S HN 0.188 nan 8.310 nan 0.000 0.562 146 Q N 0.397 120.178 119.800 -0.031 0.000 2.084 146 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 146 Q C 2.567 178.532 176.000 -0.058 0.000 0.978 146 Q CA 1.798 57.575 55.803 -0.043 0.000 0.844 146 Q CB -1.046 27.681 28.738 -0.019 0.000 0.898 146 Q HN 0.919 nan 8.270 nan 0.000 0.426 147 A N 0.360 123.164 122.820 -0.026 0.000 1.972 147 A HA -0.227 4.094 4.320 0.002 0.000 0.219 147 A C 1.910 179.345 177.584 -0.249 0.000 1.169 147 A CA 1.678 53.713 52.037 -0.002 0.000 0.635 147 A CB -0.862 18.239 19.000 0.169 0.000 0.810 147 A HN 0.534 nan 8.150 nan 0.000 0.446 148 H N -0.514 118.142 119.070 -0.690 0.000 2.299 148 H HA -0.110 4.446 4.556 0.002 0.000 0.302 148 H C 1.944 176.968 175.328 -0.507 0.000 1.078 148 H CA 1.299 56.663 56.048 -1.140 0.000 1.323 148 H CB 0.124 29.393 29.762 -0.822 0.000 1.381 148 H HN 0.475 nan 8.280 nan 0.000 0.498 149 E N 0.825 120.815 120.200 -0.350 0.000 2.051 149 E HA -0.171 4.180 4.350 0.002 0.000 0.192 149 E C 2.071 178.562 176.600 -0.182 0.000 0.991 149 E CA 1.050 57.268 56.400 -0.302 0.000 0.799 149 E CB -0.245 29.331 29.700 -0.208 0.000 0.748 149 E HN 0.688 nan 8.360 nan 0.000 0.449 150 E N 0.418 120.545 120.200 -0.122 0.000 2.268 150 E HA -0.158 4.193 4.350 0.002 0.000 0.195 150 E C 2.125 178.710 176.600 -0.025 0.000 0.995 150 E CA 0.573 56.939 56.400 -0.057 0.000 0.836 150 E CB 0.005 29.690 29.700 -0.025 0.000 0.763 150 E HN -0.061 nan 8.360 nan 0.000 0.491 151 R N 0.952 121.435 120.500 -0.028 0.000 2.093 151 R HA -0.007 4.334 4.340 0.002 0.000 0.224 151 R C 1.958 178.275 176.300 0.028 0.000 1.101 151 R CA 0.834 56.968 56.100 0.058 0.000 0.979 151 R CB -0.306 30.110 30.300 0.193 0.000 0.877 151 R HN 0.122 nan 8.270 nan 0.000 0.441 152 L N 0.258 121.456 121.223 -0.042 0.000 2.046 152 L HA -0.189 4.152 4.340 0.002 0.000 0.208 152 L C 2.464 179.295 176.870 -0.065 0.000 1.077 152 L CA 1.639 56.440 54.840 -0.064 0.000 0.747 152 L CB -0.431 41.544 42.059 -0.139 0.000 0.896 152 L HN 0.312 nan 8.230 nan 0.000 0.432 153 Q N -0.281 119.482 119.800 -0.063 0.000 2.084 153 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 153 Q C 2.139 178.127 176.000 -0.020 0.000 0.978 153 Q CA 1.573 57.350 55.803 -0.043 0.000 0.844 153 Q CB -0.103 28.610 28.738 -0.040 0.000 0.898 153 Q HN 0.503 nan 8.270 nan 0.000 0.426 154 E N -0.112 120.088 120.200 0.001 0.000 2.058 154 E HA -0.195 4.156 4.350 0.002 0.000 0.194 154 E C 2.097 178.712 176.600 0.026 0.000 0.997 154 E CA 1.549 57.967 56.400 0.031 0.000 0.801 154 E CB -0.002 29.736 29.700 0.063 0.000 0.746 154 E HN 0.154 nan 8.360 nan 0.000 0.450 155 V N 1.850 121.753 119.914 -0.017 0.000 2.295 155 V HA -0.245 3.876 4.120 0.002 0.000 0.246 155 V C 2.212 178.236 176.094 -0.117 0.000 1.049 155 V CA 1.689 63.913 62.300 -0.128 0.000 1.024 155 V CB -0.531 31.109 31.823 -0.305 0.000 0.648 155 V HN 0.223 nan 8.190 nan 0.000 0.447 156 E N 0.716 120.866 120.200 -0.082 0.000 2.033 156 E HA -0.283 4.067 4.350 0.002 0.000 0.199 156 E C 2.397 178.983 176.600 -0.023 0.000 1.011 156 E CA 1.796 58.162 56.400 -0.056 0.000 0.815 156 E CB -0.587 29.087 29.700 -0.045 0.000 0.755 156 E HN 0.583 nan 8.360 nan 0.000 0.451 157 A N 1.233 124.050 122.820 -0.006 0.000 1.902 157 A HA -0.245 4.076 4.320 0.002 0.000 0.217 157 A C 2.133 179.738 177.584 0.035 0.000 1.181 157 A CA 1.884 53.930 52.037 0.014 0.000 0.623 157 A CB -0.520 18.491 19.000 0.018 0.000 0.818 157 A HN 0.304 nan 8.150 nan 0.000 0.443 158 E N -0.421 119.812 120.200 0.055 0.000 2.047 158 E HA -0.118 4.232 4.350 0.002 0.000 0.191 158 E C 1.935 178.590 176.600 0.091 0.000 0.987 158 E CA 1.363 57.822 56.400 0.099 0.000 0.799 158 E CB -0.126 29.676 29.700 0.169 0.000 0.752 158 E HN 0.299 nan 8.360 nan 0.000 0.449 159 V N 1.263 121.217 119.914 0.067 0.000 2.287 159 V HA -0.301 3.820 4.120 0.002 0.000 0.248 159 V C 2.423 178.539 176.094 0.037 0.000 1.053 159 V CA 1.920 64.254 62.300 0.057 0.000 1.027 159 V CB -0.856 30.976 31.823 0.016 0.000 0.646 159 V HN 0.451 nan 8.190 nan 0.000 0.447 160 A N -0.817 122.016 122.820 0.022 0.000 1.978 160 A HA -0.198 4.123 4.320 0.002 0.000 0.220 160 A C 2.420 180.019 177.584 0.024 0.000 1.170 160 A CA 2.343 54.390 52.037 0.017 0.000 0.636 160 A CB -0.452 18.553 19.000 0.008 0.000 0.810 160 A HN 0.524 nan 8.150 nan 0.000 0.448 161 S N -1.730 113.990 115.700 0.034 0.000 2.470 161 S HA -0.004 4.466 4.470 0.002 0.000 0.222 161 S C 1.804 176.429 174.600 0.041 0.000 1.024 161 S CA 1.327 59.548 58.200 0.036 0.000 0.931 161 S CB 0.113 63.336 63.200 0.040 0.000 0.791 161 S HN 0.888 nan 8.310 nan 0.000 0.513 162 T N -2.942 111.643 114.554 0.052 0.000 3.016 162 T HA 0.449 4.800 4.350 0.002 0.000 0.271 162 T C 1.380 176.108 174.700 0.047 0.000 0.968 162 T CA 0.844 62.978 62.100 0.056 0.000 0.891 162 T CB 0.544 69.461 68.868 0.082 0.000 1.149 162 T HN 0.460 nan 8.240 nan 0.000 0.524 163 G N 0.324 109.150 108.800 0.043 0.000 2.184 163 G HA2 -0.190 3.771 3.960 0.002 0.000 0.264 163 G HA3 -0.190 3.771 3.960 0.002 0.000 0.264 163 G C 0.187 175.111 174.900 0.041 0.000 0.975 163 G CA 0.622 45.743 45.100 0.035 0.000 0.642 163 G HN 1.054 nan 8.290 nan 0.000 0.536 164 T N -1.636 112.954 114.554 0.059 0.000 2.665 164 T HA 0.672 5.023 4.350 0.002 0.000 0.303 164 T C -1.286 173.497 174.700 0.138 0.000 1.334 164 T CA 0.428 62.561 62.100 0.056 0.000 1.011 164 T CB 1.361 70.179 68.868 -0.083 0.000 1.573 164 T HN 1.553 nan 8.240 nan 0.000 0.492 165 Y N -0.709 119.474 120.300 -0.195 0.000 2.840 165 Y HA 0.859 5.410 4.550 0.002 0.000 0.324 165 Y C -1.533 174.109 175.900 -0.429 0.000 1.378 165 Y CA -1.171 56.839 58.100 -0.150 0.000 1.077 165 Y CB 0.689 39.139 38.460 -0.016 0.000 1.361 165 Y HN 0.796 nan 8.280 nan 0.000 0.459 166 H N 0.113 119.148 119.070 -0.058 0.000 2.768 166 H HA 0.669 5.226 4.556 0.002 0.000 0.371 166 H C -1.183 174.147 175.328 0.004 0.000 1.151 166 H CA -0.806 55.165 56.048 -0.129 0.000 1.165 166 H CB 2.049 31.803 29.762 -0.013 0.000 1.722 166 H HN 0.704 nan 8.280 nan 0.000 0.543 167 L N 2.493 123.766 121.223 0.083 0.000 2.375 167 L HA 0.420 4.761 4.340 0.002 0.000 0.271 167 L C 0.336 177.272 176.870 0.111 0.000 1.107 167 L CA -0.987 53.936 54.840 0.138 0.000 0.806 167 L CB 0.476 42.598 42.059 0.104 0.000 1.146 167 L HN 0.394 nan 8.230 nan 0.000 0.447 168 R N 1.476 122.024 120.500 0.079 0.000 2.539 168 R HA 0.037 4.378 4.340 0.002 0.000 0.275 168 R C 0.935 177.225 176.300 -0.016 0.000 1.077 168 R CA -0.207 55.906 56.100 0.023 0.000 1.097 168 R CB 0.436 30.731 30.300 -0.009 0.000 1.018 168 R HN 0.669 nan 8.270 nan 0.000 0.483 169 E N 1.344 121.535 120.200 -0.015 0.000 2.070 169 E HA -0.250 4.101 4.350 0.002 0.000 0.197 169 E C 1.314 177.896 176.600 -0.030 0.000 1.004 169 E CA 2.261 58.644 56.400 -0.029 0.000 0.805 169 E CB 0.188 29.875 29.700 -0.023 0.000 0.744 169 E HN 0.680 nan 8.360 nan 0.000 0.451 170 S N 0.113 115.795 115.700 -0.030 0.000 2.399 170 S HA -0.202 4.269 4.470 0.002 0.000 0.231 170 S C 1.732 176.324 174.600 -0.014 0.000 1.022 170 S CA 1.381 59.586 58.200 0.009 0.000 0.983 170 S CB -0.321 62.912 63.200 0.055 0.000 0.803 170 S HN 0.340 nan 8.310 nan 0.000 0.480 171 E N 1.001 121.066 120.200 -0.225 0.000 2.072 171 E HA -0.008 4.343 4.350 0.002 0.000 0.190 171 E C 2.044 178.769 176.600 0.209 0.000 0.982 171 E CA 0.980 57.262 56.400 -0.197 0.000 0.803 171 E CB -0.345 29.230 29.700 -0.208 0.000 0.755 171 E HN 0.423 nan 8.360 nan 0.000 0.453 172 L N 0.964 122.224 121.223 0.061 0.000 2.012 172 L HA -0.202 4.139 4.340 0.002 0.000 0.210 172 L C 2.244 179.111 176.870 -0.006 0.000 1.073 172 L CA 1.461 56.280 54.840 -0.035 0.000 0.748 172 L CB -0.395 41.578 42.059 -0.143 0.000 0.891 172 L HN -0.038 nan 8.230 nan 0.000 0.431 173 V N -0.402 119.530 119.914 0.031 0.000 2.252 173 V HA -0.354 3.767 4.120 0.002 0.000 0.249 173 V C 2.320 178.513 176.094 0.164 0.000 1.056 173 V CA 2.330 64.665 62.300 0.058 0.000 1.022 173 V CB -0.961 30.896 31.823 0.057 0.000 0.641 173 V HN 0.594 nan 8.190 nan 0.000 0.445 174 F N 1.907 121.947 119.950 0.151 0.000 2.095 174 F HA -0.113 4.415 4.527 0.002 0.000 0.298 174 F C 2.194 178.140 175.800 0.244 0.000 1.104 174 F CA 1.910 60.052 58.000 0.237 0.000 1.232 174 F CB -1.006 38.217 39.000 0.371 0.000 0.987 174 F HN 0.132 nan 8.300 nan 0.000 0.475 175 G N -0.350 108.559 108.800 0.182 0.000 2.418 175 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 175 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 175 G C 1.821 176.615 174.900 -0.178 0.000 1.158 175 G CA 0.931 46.033 45.100 0.003 0.000 0.771 175 G HN 0.668 nan 8.290 nan 0.000 0.545 176 A N 0.903 123.646 122.820 -0.129 0.000 1.877 176 A HA -0.034 4.287 4.320 0.002 0.000 0.216 176 A C 2.308 179.897 177.584 0.008 0.000 1.186 176 A CA 2.040 54.008 52.037 -0.114 0.000 0.620 176 A CB -0.390 18.575 19.000 -0.059 0.000 0.822 176 A HN 0.382 nan 8.150 nan 0.000 0.443 177 K N -1.196 119.245 120.400 0.069 0.000 2.097 177 K HA -0.165 4.156 4.320 0.002 0.000 0.206 177 K C 2.322 178.999 176.600 0.129 0.000 1.049 177 K CA 1.541 57.978 56.287 0.250 0.000 0.933 177 K CB -0.091 32.599 32.500 0.316 0.000 0.717 177 K HN 0.424 nan 8.250 nan 0.000 0.442 178 Q N 0.338 120.033 119.800 -0.174 0.000 2.172 178 Q HA 0.028 4.369 4.340 0.002 0.000 0.200 178 Q C 1.802 177.656 176.000 -0.244 0.000 0.964 178 Q CA 1.369 56.960 55.803 -0.354 0.000 0.855 178 Q CB -0.056 28.340 28.738 -0.570 0.000 0.918 178 Q HN 0.320 nan 8.270 nan 0.000 0.444 179 A N -0.708 121.974 122.820 -0.230 0.000 1.930 179 A HA -0.167 4.154 4.320 0.002 0.000 0.217 179 A C 1.773 179.363 177.584 0.011 0.000 1.175 179 A CA 1.319 53.165 52.037 -0.319 0.000 0.627 179 A CB -1.030 17.451 19.000 -0.865 0.000 0.815 179 A HN 0.661 nan 8.150 nan 0.000 0.443 180 W N 0.999 122.296 121.300 -0.005 0.000 2.379 180 W HA -0.115 4.546 4.660 0.001 0.000 0.307 180 W C 2.328 178.826 176.519 -0.034 0.000 1.200 180 W CA 1.461 58.862 57.345 0.092 0.000 1.297 180 W CB -0.759 28.760 29.460 0.099 0.000 1.140 180 W HN 0.359 nan 8.180 nan 0.000 0.507 181 R N 0.289 120.715 120.500 -0.122 0.000 2.119 181 R HA -0.218 4.123 4.340 0.002 0.000 0.246 181 R C 1.594 177.741 176.300 -0.254 0.000 1.146 181 R CA 1.986 57.789 56.100 -0.495 0.000 0.962 181 R CB -0.625 29.062 30.300 -1.021 0.000 0.863 181 R HN 0.122 nan 8.270 nan 0.000 0.442 182 N N 0.091 118.696 118.700 -0.158 0.000 2.461 182 N HA 0.021 4.762 4.740 0.002 0.000 0.188 182 N C -0.426 175.058 175.510 -0.044 0.000 1.134 182 N CA 0.622 53.605 53.050 -0.112 0.000 0.878 182 N CB 0.472 38.893 38.487 -0.110 0.000 0.972 182 N HN 0.178 nan 8.380 nan 0.000 0.456 183 A N 1.950 124.798 122.820 0.047 0.000 2.444 183 A HA 0.269 4.590 4.320 0.002 0.000 0.287 183 A C -1.343 176.260 177.584 0.032 0.000 1.195 183 A CA -0.942 51.143 52.037 0.080 0.000 0.858 183 A CB 0.406 19.522 19.000 0.193 0.000 1.117 183 A HN -0.007 nan 8.150 nan 0.000 0.521 184 P HA -0.046 nan 4.420 nan 0.000 0.225 184 P C 1.021 178.299 177.300 -0.036 0.000 1.156 184 P CA 0.926 64.000 63.100 -0.045 0.000 0.787 184 P CB 0.198 31.830 31.700 -0.113 0.000 0.802 185 R N -1.877 118.572 120.500 -0.086 0.000 2.317 185 R HA 0.147 4.488 4.340 0.002 0.000 0.208 185 R C 0.156 176.491 176.300 0.059 0.000 0.914 185 R CA -0.098 55.966 56.100 -0.059 0.000 1.060 185 R CB -0.438 29.619 30.300 -0.405 0.000 1.015 185 R HN 0.168 nan 8.270 nan 0.000 0.498 186 C N 0.430 119.754 119.300 0.040 0.000 2.255 186 C HA 0.248 4.709 4.460 0.002 0.000 0.326 186 C C 1.792 176.758 174.990 -0.041 0.000 1.258 186 C CA -0.698 58.365 59.018 0.075 0.000 1.676 186 C CB 0.606 28.471 27.740 0.207 0.000 2.314 186 C HN 0.282 nan 8.230 nan 0.000 0.509 187 V N 5.925 125.761 119.914 -0.131 0.000 3.306 187 V HA 0.206 4.327 4.120 0.002 0.000 0.264 187 V C 1.803 177.912 176.094 0.024 0.000 1.149 187 V CA 2.060 64.159 62.300 -0.335 0.000 1.143 187 V CB -0.080 31.564 31.823 -0.298 0.000 0.767 187 V HN 1.073 nan 8.190 nan 0.000 0.476 188 G N -0.646 108.216 108.800 0.102 0.000 3.314 188 G HA2 0.035 3.996 3.960 0.002 0.000 0.238 188 G HA3 0.035 3.996 3.960 0.002 0.000 0.238 188 G C 1.260 176.217 174.900 0.095 0.000 1.184 188 G CA -0.323 44.860 45.100 0.138 0.000 0.806 188 G HN 0.434 nan 8.290 nan 0.000 0.536 189 R N -0.385 120.089 120.500 -0.043 0.000 2.316 189 R HA 0.099 4.440 4.340 0.002 0.000 0.202 189 R C 2.005 177.916 176.300 -0.649 0.000 1.029 189 R CA -0.035 55.760 56.100 -0.508 0.000 1.018 189 R CB -0.123 29.846 30.300 -0.553 0.000 0.888 189 R HN 0.402 nan 8.270 nan 0.000 0.471 190 I N 1.177 121.540 120.570 -0.347 0.000 2.423 190 I HA -0.277 3.894 4.170 0.002 0.000 0.254 190 I C 1.633 177.656 176.117 -0.157 0.000 1.151 190 I CA 1.591 62.828 61.300 -0.105 0.000 1.421 190 I CB 0.114 38.148 38.000 0.057 0.000 1.079 190 I HN 0.096 nan 8.210 nan 0.000 0.431 191 Q N 0.066 119.719 119.800 -0.245 0.000 2.403 191 Q HA -0.094 4.247 4.340 0.002 0.000 0.203 191 Q C 1.709 177.316 176.000 -0.655 0.000 0.932 191 Q CA 0.572 56.219 55.803 -0.260 0.000 0.945 191 Q CB -0.395 28.348 28.738 0.009 0.000 1.045 191 Q HN 0.831 nan 8.270 nan 0.000 0.511 192 W N -0.136 120.527 121.300 -1.062 0.000 2.331 192 W HA -0.104 4.557 4.660 0.002 0.000 0.291 192 W C 1.195 177.441 176.519 -0.455 0.000 1.214 192 W CA 1.133 57.696 57.345 -1.303 0.000 1.228 192 W CB -1.183 27.689 29.460 -0.979 0.000 1.135 192 W HN 0.089 nan 8.180 nan 0.000 0.537 193 G N 1.188 109.325 108.800 -1.105 0.000 2.679 193 G HA2 -0.164 3.797 3.960 0.002 0.000 0.212 193 G HA3 -0.164 3.797 3.960 0.002 0.000 0.212 193 G C 0.697 175.403 174.900 -0.323 0.000 1.137 193 G CA -0.007 44.542 45.100 -0.918 0.000 0.787 193 G HN 0.239 nan 8.290 nan 0.000 0.534 194 K N 0.154 120.459 120.400 -0.157 0.000 2.419 194 K HA 0.537 4.857 4.320 0.002 0.000 0.244 194 K C -1.782 174.944 176.600 0.210 0.000 1.045 194 K CA -0.707 55.595 56.287 0.026 0.000 1.004 194 K CB 0.541 33.072 32.500 0.051 0.000 1.376 194 K HN 0.057 nan 8.250 nan 0.000 0.460 195 L N 3.291 124.614 121.223 0.167 0.000 2.528 195 L HA 0.287 4.627 4.340 0.002 0.000 0.267 195 L C -1.310 175.570 176.870 0.017 0.000 0.961 195 L CA -0.366 54.584 54.840 0.184 0.000 0.866 195 L CB 1.937 44.183 42.059 0.312 0.000 1.248 195 L HN 0.486 nan 8.230 nan 0.000 0.404 196 Q N 2.832 122.594 119.800 -0.063 0.000 2.296 196 Q HA 0.533 4.874 4.340 0.002 0.000 0.262 196 Q C -1.443 174.259 176.000 -0.498 0.000 0.981 196 Q CA 0.130 55.730 55.803 -0.339 0.000 0.905 196 Q CB 1.136 29.590 28.738 -0.475 0.000 1.186 196 Q HN 0.519 nan 8.270 nan 0.000 0.399 197 V N 6.291 125.882 119.914 -0.537 0.000 2.357 197 V HA 0.405 4.525 4.120 0.002 0.000 0.284 197 V C -0.843 174.919 176.094 -0.553 0.000 1.018 197 V CA -0.603 61.447 62.300 -0.416 0.000 0.841 197 V CB 0.484 32.183 31.823 -0.206 0.000 0.991 197 V HN 0.634 nan 8.190 nan 0.000 0.437 198 F N 2.547 122.381 119.950 -0.194 0.000 2.405 198 F HA 0.390 4.918 4.527 0.002 0.000 0.355 198 F C 0.540 176.184 175.800 -0.261 0.000 1.121 198 F CA -0.878 57.002 58.000 -0.199 0.000 1.112 198 F CB 1.041 39.937 39.000 -0.173 0.000 1.126 198 F HN 0.418 nan 8.300 nan 0.000 0.481 199 D N 3.152 123.515 120.400 -0.061 0.000 2.393 199 D HA 0.352 4.993 4.640 0.002 0.000 0.232 199 D C 0.221 176.345 176.300 -0.292 0.000 1.192 199 D CA 0.068 53.964 54.000 -0.174 0.000 0.882 199 D CB 1.071 41.809 40.800 -0.103 0.000 1.038 199 D HN 0.613 nan 8.370 nan 0.000 0.499 200 A N 4.508 126.981 122.820 -0.580 0.000 2.545 200 A HA 0.148 4.469 4.320 0.002 0.000 0.277 200 A C 1.639 178.896 177.584 -0.544 0.000 1.301 200 A CA -0.363 51.051 52.037 -1.039 0.000 0.935 200 A CB -0.000 17.917 19.000 -1.804 0.000 1.093 200 A HN 0.540 nan 8.150 nan 0.000 0.519 201 R N 0.893 121.218 120.500 -0.291 0.000 2.328 201 R HA -0.064 4.276 4.340 0.002 0.000 0.207 201 R C 0.221 176.466 176.300 -0.092 0.000 1.056 201 R CA 1.124 57.138 56.100 -0.144 0.000 1.016 201 R CB 0.029 30.306 30.300 -0.038 0.000 0.872 201 R HN 0.649 nan 8.270 nan 0.000 0.471 202 D N -0.515 119.845 120.400 -0.066 0.000 2.460 202 D HA -0.023 4.618 4.640 0.002 0.000 0.229 202 D C -0.306 176.048 176.300 0.091 0.000 1.170 202 D CA -0.289 53.726 54.000 0.026 0.000 0.827 202 D CB -0.466 40.371 40.800 0.062 0.000 0.973 202 D HN -0.025 nan 8.370 nan 0.000 0.496 203 C N 1.257 120.580 119.300 0.038 0.000 2.369 203 C HA 0.498 4.959 4.460 0.002 0.000 0.358 203 C C 1.452 176.539 174.990 0.162 0.000 1.274 203 C CA -0.002 59.097 59.018 0.135 0.000 1.935 203 C CB 0.320 28.124 27.740 0.106 0.000 2.431 203 C HN 0.479 nan 8.230 nan 0.000 0.545 204 S N 2.090 117.943 115.700 0.255 0.000 2.847 204 S HA 0.308 4.779 4.470 0.002 0.000 0.254 204 S C -0.098 174.669 174.600 0.279 0.000 1.039 204 S CA 0.126 58.518 58.200 0.319 0.000 1.113 204 S CB -0.215 63.106 63.200 0.202 0.000 1.092 204 S HN 1.190 nan 8.310 nan 0.000 0.620 205 S N -0.348 115.512 115.700 0.268 0.000 2.550 205 S HA 0.798 5.269 4.470 0.002 0.000 0.270 205 S C 0.918 175.606 174.600 0.148 0.000 1.145 205 S CA -0.303 58.000 58.200 0.171 0.000 0.852 205 S CB 1.024 64.299 63.200 0.124 0.000 1.119 205 S HN 0.600 nan 8.310 nan 0.000 0.465 206 A N 1.579 124.462 122.820 0.106 0.000 1.917 206 A HA -0.159 4.162 4.320 0.002 0.000 0.219 206 A C 2.174 179.705 177.584 -0.088 0.000 1.182 206 A CA 1.977 54.057 52.037 0.072 0.000 0.633 206 A CB -1.120 18.016 19.000 0.226 0.000 0.819 206 A HN 0.794 nan 8.150 nan 0.000 0.448 207 Q N -0.299 119.523 119.800 0.036 0.000 2.096 207 Q HA -0.233 4.108 4.340 0.002 0.000 0.208 207 Q C 1.977 177.955 176.000 -0.036 0.000 0.993 207 Q CA 2.228 58.012 55.803 -0.033 0.000 0.862 207 Q CB -0.406 28.400 28.738 0.114 0.000 0.915 207 Q HN 0.846 nan 8.270 nan 0.000 0.416 208 E N -0.501 119.729 120.200 0.051 0.000 2.106 208 E HA -0.111 4.240 4.350 0.002 0.000 0.192 208 E C 2.160 178.885 176.600 0.209 0.000 0.984 208 E CA 0.767 57.232 56.400 0.109 0.000 0.806 208 E CB -0.118 29.696 29.700 0.190 0.000 0.750 208 E HN 0.360 nan 8.360 nan 0.000 0.458 209 M N 0.119 119.798 119.600 0.132 0.000 2.108 209 M HA -0.182 4.299 4.480 0.002 0.000 0.261 209 M C 2.246 178.587 176.300 0.068 0.000 1.066 209 M CA 1.393 56.712 55.300 0.031 0.000 1.107 209 M CB -0.389 31.994 32.600 -0.362 0.000 1.356 209 M HN 0.115 nan 8.290 nan 0.000 0.406 210 F N 1.335 121.093 119.950 -0.320 0.000 2.102 210 F HA -0.186 4.342 4.527 0.001 0.000 0.298 210 F C 2.339 178.025 175.800 -0.191 0.000 1.105 210 F CA 1.906 59.658 58.000 -0.414 0.000 1.239 210 F CB -0.826 37.595 39.000 -0.965 0.000 0.991 210 F HN 0.036 nan 8.300 nan 0.000 0.474 211 T N -0.273 114.101 114.554 -0.299 0.000 2.684 211 T HA -0.253 4.098 4.350 0.002 0.000 0.267 211 T C 1.732 176.246 174.700 -0.310 0.000 1.036 211 T CA 2.019 63.895 62.100 -0.373 0.000 1.148 211 T CB -0.775 67.923 68.868 -0.282 0.000 0.863 211 T HN 0.297 nan 8.240 nan 0.000 0.436 212 Y N 0.991 121.231 120.300 -0.100 0.000 2.165 212 Y HA -0.037 4.514 4.550 0.002 0.000 0.286 212 Y C 2.253 178.100 175.900 -0.087 0.000 1.155 212 Y CA 0.607 58.664 58.100 -0.072 0.000 1.164 212 Y CB -0.572 37.942 38.460 0.090 0.000 0.978 212 Y HN 0.203 nan 8.280 nan 0.000 0.513 213 I N -1.693 118.954 120.570 0.129 0.000 2.286 213 I HA -0.357 3.814 4.170 0.002 0.000 0.248 213 I C 2.255 178.309 176.117 -0.104 0.000 1.115 213 I CA 0.934 62.250 61.300 0.027 0.000 1.392 213 I CB -0.445 37.573 38.000 0.030 0.000 1.065 213 I HN 0.299 nan 8.210 nan 0.000 0.418 214 C N 0.451 119.580 119.300 -0.284 0.000 2.446 214 C HA -0.134 4.327 4.460 0.002 0.000 0.277 214 C C 2.688 177.571 174.990 -0.178 0.000 1.275 214 C CA 1.383 60.219 59.018 -0.303 0.000 1.727 214 C CB -1.376 26.050 27.740 -0.522 0.000 2.010 214 C HN 0.611 nan 8.230 nan 0.000 0.486 215 N N 0.364 118.938 118.700 -0.210 0.000 2.069 215 N HA -0.226 4.515 4.740 0.002 0.000 0.191 215 N C 1.567 176.966 175.510 -0.186 0.000 1.031 215 N CA 2.330 55.244 53.050 -0.226 0.000 0.852 215 N CB -0.603 37.669 38.487 -0.358 0.000 1.018 215 N HN 0.738 nan 8.380 nan 0.000 0.423 216 H N -0.521 118.380 119.070 -0.282 0.000 2.267 216 H HA -0.046 4.511 4.556 0.002 0.000 0.297 216 H C 2.068 177.423 175.328 0.044 0.000 1.080 216 H CA 2.352 58.321 56.048 -0.131 0.000 1.278 216 H CB -0.206 29.524 29.762 -0.053 0.000 1.365 216 H HN 0.256 nan 8.280 nan 0.000 0.489 217 I N 0.835 121.553 120.570 0.248 0.000 2.091 217 I HA -0.328 3.843 4.170 0.002 0.000 0.239 217 I C 2.738 178.927 176.117 0.120 0.000 1.061 217 I CA 1.626 63.031 61.300 0.174 0.000 1.317 217 I CB -0.420 37.608 38.000 0.048 0.000 1.031 217 I HN 0.348 nan 8.210 nan 0.000 0.401 218 K N 0.897 121.333 120.400 0.059 0.000 2.044 218 K HA -0.286 4.035 4.320 0.002 0.000 0.210 218 K C 2.302 178.944 176.600 0.069 0.000 1.049 218 K CA 2.042 58.353 56.287 0.040 0.000 0.927 218 K CB -0.708 31.793 32.500 0.002 0.000 0.713 218 K HN 0.344 nan 8.250 nan 0.000 0.443 219 Y N 0.923 121.225 120.300 0.004 0.000 2.145 219 Y HA -0.187 4.364 4.550 0.002 0.000 0.286 219 Y C 2.235 178.182 175.900 0.079 0.000 1.145 219 Y CA 2.344 60.476 58.100 0.054 0.000 1.148 219 Y CB -0.505 38.027 38.460 0.119 0.000 0.981 219 Y HN 0.191 nan 8.280 nan 0.000 0.507 220 A N -0.871 122.066 122.820 0.195 0.000 1.930 220 A HA -0.143 4.178 4.320 0.002 0.000 0.217 220 A C 2.177 179.798 177.584 0.061 0.000 1.175 220 A CA 2.138 54.262 52.037 0.146 0.000 0.627 220 A CB -1.207 17.938 19.000 0.240 0.000 0.815 220 A HN 0.525 nan 8.150 nan 0.000 0.443 221 T N -0.499 114.091 114.554 0.059 0.000 2.732 221 T HA -0.078 4.273 4.350 0.002 0.000 0.261 221 T C 1.003 175.699 174.700 -0.007 0.000 1.040 221 T CA 0.904 63.035 62.100 0.051 0.000 1.145 221 T CB -0.469 68.433 68.868 0.057 0.000 0.866 221 T HN 0.737 nan 8.240 nan 0.000 0.427 222 N N 0.694 119.360 118.700 -0.056 0.000 2.714 222 N HA -0.278 4.463 4.740 0.002 0.000 0.252 222 N C -0.604 174.874 175.510 -0.054 0.000 1.014 222 N CA 0.172 53.166 53.050 -0.092 0.000 0.735 222 N CB -0.425 37.960 38.487 -0.170 0.000 0.924 222 N HN 0.267 nan 8.380 nan 0.000 0.540 223 R N -1.836 118.645 120.500 -0.032 0.000 3.863 223 R HA -0.234 4.107 4.340 0.002 0.000 0.313 223 R C 1.278 177.561 176.300 -0.029 0.000 1.202 223 R CA 1.721 57.804 56.100 -0.027 0.000 0.852 223 R CB -1.902 28.379 30.300 -0.030 0.000 1.292 223 R HN 0.900 nan 8.270 nan 0.000 0.519 224 G N -0.984 107.806 108.800 -0.017 0.000 2.218 224 G HA2 -0.340 3.621 3.960 0.002 0.000 0.216 224 G HA3 -0.340 3.621 3.960 0.002 0.000 0.216 224 G C -0.037 174.851 174.900 -0.018 0.000 0.994 224 G CA 0.013 45.105 45.100 -0.013 0.000 0.637 224 G HN 0.506 nan 8.290 nan 0.000 0.505 225 N N 1.223 119.900 118.700 -0.038 0.000 3.034 225 N HA 0.421 5.162 4.740 0.002 0.000 0.265 225 N C 0.145 175.632 175.510 -0.038 0.000 1.166 225 N CA -0.666 52.347 53.050 -0.062 0.000 1.081 225 N CB -0.068 38.377 38.487 -0.070 0.000 1.378 225 N HN 0.118 nan 8.380 nan 0.000 0.520 226 L N 2.471 123.700 121.223 0.009 0.000 2.485 226 L HA 0.152 4.492 4.340 0.002 0.000 0.275 226 L C 0.670 177.678 176.870 0.230 0.000 1.207 226 L CA 0.832 55.758 54.840 0.145 0.000 0.855 226 L CB 0.387 42.627 42.059 0.302 0.000 1.114 226 L HN 0.387 nan 8.230 nan 0.000 0.485 227 R N 1.281 121.916 120.500 0.224 0.000 2.532 227 R HA 0.414 4.755 4.340 0.002 0.000 0.297 227 R C -0.668 175.799 176.300 0.278 0.000 0.984 227 R CA -0.666 55.585 56.100 0.253 0.000 0.884 227 R CB 1.741 32.070 30.300 0.049 0.000 1.182 227 R HN 0.587 nan 8.270 nan 0.000 0.442 228 S N 1.561 117.424 115.700 0.272 0.000 2.549 228 S HA 0.363 4.833 4.470 0.002 0.000 0.286 228 S C -0.185 174.480 174.600 0.108 0.000 1.314 228 S CA -0.115 58.149 58.200 0.106 0.000 1.062 228 S CB 1.037 64.256 63.200 0.033 0.000 0.865 228 S HN 0.681 nan 8.310 nan 0.000 0.498 229 A N 2.916 125.759 122.820 0.039 0.000 2.572 229 A HA 0.824 5.145 4.320 0.002 0.000 0.295 229 A C -1.118 176.506 177.584 0.067 0.000 1.072 229 A CA -0.660 51.347 52.037 -0.049 0.000 0.691 229 A CB 1.236 20.123 19.000 -0.188 0.000 1.291 229 A HN 0.793 nan 8.150 nan 0.000 0.404 230 I N 0.637 121.249 120.570 0.070 0.000 2.686 230 I HA 0.626 4.797 4.170 0.002 0.000 0.295 230 I C -1.026 175.227 176.117 0.226 0.000 1.114 230 I CA -0.189 61.263 61.300 0.254 0.000 1.038 230 I CB 2.413 40.516 38.000 0.171 0.000 1.238 230 I HN 0.625 nan 8.210 nan 0.000 0.420 231 T N 6.175 120.891 114.554 0.270 0.000 2.807 231 T HA 0.476 4.827 4.350 0.002 0.000 0.279 231 T C -0.775 173.754 174.700 -0.285 0.000 0.993 231 T CA -0.384 61.714 62.100 -0.002 0.000 0.970 231 T CB 1.687 70.539 68.868 -0.028 0.000 0.950 231 T HN 0.263 nan 8.240 nan 0.000 0.441 232 V N 4.804 124.453 119.914 -0.442 0.000 2.334 232 V HA 0.473 4.594 4.120 0.002 0.000 0.281 232 V C -0.497 175.284 176.094 -0.521 0.000 1.016 232 V CA -0.848 61.207 62.300 -0.407 0.000 0.832 232 V CB 0.124 31.676 31.823 -0.451 0.000 0.999 232 V HN 0.724 nan 8.190 nan 0.000 0.439 233 F N 5.252 125.128 119.950 -0.124 0.000 2.362 233 F HA 0.508 5.036 4.527 0.001 0.000 0.311 233 F C -1.790 173.922 175.800 -0.148 0.000 1.161 233 F CA -2.326 55.533 58.000 -0.234 0.000 1.085 233 F CB 0.207 39.071 39.000 -0.227 0.000 1.311 233 F HN 0.283 nan 8.300 nan 0.000 0.524 234 P HA 0.019 nan 4.420 nan 0.000 0.266 234 P C -1.016 176.329 177.300 0.075 0.000 1.195 234 P CA -0.253 62.779 63.100 -0.113 0.000 0.768 234 P CB 0.248 31.706 31.700 -0.403 0.000 0.838 235 Q N 3.161 122.974 119.800 0.021 0.000 2.492 235 Q HA 0.165 4.506 4.340 0.002 0.000 0.238 235 Q C -0.133 175.803 176.000 -0.107 0.000 1.045 235 Q CA -0.423 55.187 55.803 -0.321 0.000 0.934 235 Q CB 0.488 28.763 28.738 -0.771 0.000 1.276 235 Q HN 0.321 nan 8.270 nan 0.000 0.521 236 R N 0.003 120.404 120.500 -0.165 0.000 2.623 236 R HA 0.309 4.650 4.340 0.002 0.000 0.271 236 R C -0.662 175.589 176.300 -0.082 0.000 1.043 236 R CA 0.449 56.507 56.100 -0.071 0.000 1.083 236 R CB 0.404 30.649 30.300 -0.091 0.000 0.974 236 R HN 0.719 nan 8.270 nan 0.000 0.436 237 A N 4.259 127.068 122.820 -0.019 0.000 2.371 237 A HA 0.436 4.756 4.320 0.002 0.000 0.311 237 A C -1.642 175.936 177.584 -0.011 0.000 1.068 237 A CA -1.486 50.542 52.037 -0.014 0.000 0.744 237 A CB 1.440 20.460 19.000 0.034 0.000 1.239 237 A HN 0.462 nan 8.150 nan 0.000 0.435 238 P HA -0.160 nan 4.420 nan 0.000 0.217 238 P C 1.215 178.515 177.300 -0.001 0.000 1.151 238 P CA 2.059 65.153 63.100 -0.010 0.000 0.849 238 P CB 0.082 31.778 31.700 -0.006 0.000 0.787 239 G N -0.351 108.453 108.800 0.007 0.000 3.327 239 G HA2 0.209 4.170 3.960 0.002 0.000 0.240 239 G HA3 0.209 4.170 3.960 0.002 0.000 0.240 239 G C 0.414 175.318 174.900 0.007 0.000 1.222 239 G CA -0.168 44.938 45.100 0.010 0.000 0.871 239 G HN 0.478 nan 8.290 nan 0.000 0.525 240 R N -3.046 117.456 120.500 0.003 0.000 2.829 240 R HA 0.485 4.825 4.340 0.002 0.000 0.283 240 R C 0.088 176.381 176.300 -0.011 0.000 1.013 240 R CA -0.459 55.638 56.100 -0.005 0.000 0.848 240 R CB -0.204 30.093 30.300 -0.005 0.000 1.291 240 R HN 0.106 nan 8.270 nan 0.000 0.496 241 G N 0.130 108.914 108.800 -0.028 0.000 2.667 241 G HA2 0.309 4.270 3.960 0.002 0.000 0.250 241 G HA3 0.309 4.270 3.960 0.002 0.000 0.250 241 G C -0.918 173.955 174.900 -0.044 0.000 1.212 241 G CA -0.353 44.728 45.100 -0.031 0.000 0.874 241 G HN 0.561 nan 8.290 nan 0.000 0.561 242 D N -0.553 119.838 120.400 -0.016 0.000 2.225 242 D HA 0.301 4.941 4.640 0.002 0.000 0.249 242 D C -0.105 176.192 176.300 -0.006 0.000 1.052 242 D CA -0.040 53.981 54.000 0.035 0.000 0.909 242 D CB 1.084 41.920 40.800 0.062 0.000 1.186 242 D HN 0.105 nan 8.370 nan 0.000 0.431 243 F N 1.742 121.717 119.950 0.042 0.000 2.495 243 F HA 0.199 4.727 4.527 0.001 0.000 0.365 243 F C 1.230 177.058 175.800 0.046 0.000 1.090 243 F CA 0.311 58.327 58.000 0.026 0.000 1.235 243 F CB 0.474 39.489 39.000 0.025 0.000 1.119 243 F HN -0.178 nan 8.300 nan 0.000 0.562 244 R N 3.821 124.443 120.500 0.204 0.000 2.626 244 R HA 0.478 4.819 4.340 0.002 0.000 0.274 244 R C -1.209 175.220 176.300 0.215 0.000 1.031 244 R CA -0.911 55.314 56.100 0.208 0.000 0.898 244 R CB 2.142 32.590 30.300 0.245 0.000 1.222 244 R HN 0.602 nan 8.270 nan 0.000 0.455 245 I N 2.068 122.747 120.570 0.181 0.000 2.315 245 I HA 0.148 4.319 4.170 0.002 0.000 0.291 245 I C 0.639 176.943 176.117 0.312 0.000 1.006 245 I CA -0.367 61.042 61.300 0.182 0.000 1.265 245 I CB 0.993 39.047 38.000 0.089 0.000 1.387 245 I HN 0.519 nan 8.210 nan 0.000 0.475 246 W N 3.556 124.881 121.300 0.042 0.000 2.402 246 W HA -0.070 4.591 4.660 0.002 0.000 0.286 246 W C 0.937 177.550 176.519 0.157 0.000 1.221 246 W CA 0.101 57.530 57.345 0.140 0.000 1.257 246 W CB -0.854 28.668 29.460 0.104 0.000 1.120 246 W HN 0.409 nan 8.180 nan 0.000 0.551 247 N N -0.008 118.844 118.700 0.253 0.000 2.492 247 N HA 0.007 4.748 4.740 0.002 0.000 0.260 247 N C 1.343 176.908 175.510 0.091 0.000 1.215 247 N CA 0.850 53.978 53.050 0.131 0.000 0.923 247 N CB 0.828 39.331 38.487 0.027 0.000 1.092 247 N HN -0.089 nan 8.380 nan 0.000 0.448 248 S N 0.995 116.744 115.700 0.082 0.000 2.436 248 S HA -0.021 4.450 4.470 0.002 0.000 0.228 248 S C 0.278 174.867 174.600 -0.018 0.000 1.014 248 S CA 0.610 58.838 58.200 0.047 0.000 0.950 248 S CB 0.054 63.311 63.200 0.095 0.000 0.784 248 S HN 0.654 nan 8.310 nan 0.000 0.504 249 Q N -0.643 119.134 119.800 -0.039 0.000 2.421 249 Q HA 0.520 4.861 4.340 0.002 0.000 0.280 249 Q C 0.251 176.163 176.000 -0.146 0.000 1.085 249 Q CA -0.598 55.140 55.803 -0.108 0.000 0.807 249 Q CB 1.941 30.637 28.738 -0.070 0.000 1.405 249 Q HN 0.088 nan 8.270 nan 0.000 0.419 250 L N 0.050 121.162 121.223 -0.185 0.000 2.083 250 L HA 0.002 4.343 4.340 0.002 0.000 0.209 250 L C 0.399 177.124 176.870 -0.242 0.000 1.083 250 L CA 0.939 55.672 54.840 -0.179 0.000 0.752 250 L CB 0.102 42.052 42.059 -0.183 0.000 0.899 250 L HN 0.297 nan 8.230 nan 0.000 0.433 251 V N 0.670 120.351 119.914 -0.388 0.000 2.444 251 V HA 0.501 4.622 4.120 0.002 0.000 0.294 251 V C -0.236 175.246 176.094 -1.020 0.000 1.022 251 V CA -0.667 61.232 62.300 -0.669 0.000 0.850 251 V CB 1.773 33.120 31.823 -0.793 0.000 0.992 251 V HN 0.195 nan 8.190 nan 0.000 0.426 252 R N 2.651 122.682 120.500 -0.782 0.000 2.629 252 R HA 0.452 4.793 4.340 0.002 0.000 0.266 252 R C -1.931 174.143 176.300 -0.378 0.000 1.051 252 R CA -0.794 54.993 56.100 -0.523 0.000 0.895 252 R CB 2.492 32.671 30.300 -0.201 0.000 1.246 252 R HN 0.577 nan 8.270 nan 0.000 0.459 253 Y N 0.418 120.704 120.300 -0.023 0.000 2.310 253 Y HA 0.446 4.997 4.550 0.001 0.000 0.326 253 Y C 0.968 176.843 175.900 -0.042 0.000 1.151 253 Y CA -0.573 57.535 58.100 0.014 0.000 1.195 253 Y CB 1.118 39.658 38.460 0.135 0.000 1.210 253 Y HN 0.674 nan 8.280 nan 0.000 0.483 254 A N 1.506 124.375 122.820 0.082 0.000 2.425 254 A HA 0.553 4.874 4.320 0.002 0.000 0.242 254 A C 0.558 177.933 177.584 -0.348 0.000 1.077 254 A CA 0.311 52.234 52.037 -0.191 0.000 0.781 254 A CB -0.268 18.554 19.000 -0.296 0.000 1.020 254 A HN 0.938 nan 8.150 nan 0.000 0.494 255 G N 0.325 108.887 108.800 -0.396 0.000 2.644 255 G HA2 0.547 4.507 3.960 0.002 0.000 0.300 255 G HA3 0.547 4.507 3.960 0.002 0.000 0.300 255 G C -1.299 173.418 174.900 -0.305 0.000 1.395 255 G CA -0.255 44.652 45.100 -0.323 0.000 0.964 255 G HN 0.493 nan 8.290 nan 0.000 0.511 256 Y N 1.558 121.869 120.300 0.018 0.000 2.342 256 Y HA 0.456 5.007 4.550 0.002 0.000 0.338 256 Y C 0.993 176.893 175.900 0.001 0.000 0.965 256 Y CA -1.083 57.030 58.100 0.020 0.000 1.159 256 Y CB 1.289 39.756 38.460 0.012 0.000 1.157 256 Y HN 0.432 nan 8.280 nan 0.000 0.486 257 R N 2.980 123.567 120.500 0.145 0.000 2.537 257 R HA 0.140 4.481 4.340 0.002 0.000 0.280 257 R C -0.248 176.097 176.300 0.076 0.000 1.058 257 R CA -0.174 55.976 56.100 0.083 0.000 1.057 257 R CB 0.511 30.849 30.300 0.064 0.000 0.973 257 R HN 0.652 nan 8.270 nan 0.000 0.438 258 Q N 2.045 121.875 119.800 0.049 0.000 2.195 258 Q HA 0.070 4.411 4.340 0.002 0.000 0.250 258 Q C 0.555 176.565 176.000 0.018 0.000 0.988 258 Q CA -0.650 55.171 55.803 0.030 0.000 0.911 258 Q CB 1.246 29.997 28.738 0.023 0.000 1.258 258 Q HN 0.527 nan 8.270 nan 0.000 0.475 259 Q N 0.998 120.803 119.800 0.007 0.000 2.077 259 Q HA -0.170 4.171 4.340 0.002 0.000 0.206 259 Q C 0.911 176.914 176.000 0.006 0.000 0.989 259 Q CA 2.027 57.833 55.803 0.004 0.000 0.853 259 Q CB -0.033 28.703 28.738 -0.003 0.000 0.907 259 Q HN 0.624 nan 8.270 nan 0.000 0.418 260 D N -1.899 118.504 120.400 0.006 0.000 2.371 260 D HA 0.005 4.646 4.640 0.002 0.000 0.234 260 D C 0.908 177.214 176.300 0.010 0.000 1.049 260 D CA 0.862 54.865 54.000 0.006 0.000 0.907 260 D CB -0.224 40.578 40.800 0.004 0.000 0.891 260 D HN 0.396 nan 8.370 nan 0.000 0.531 261 G N 1.074 109.882 108.800 0.014 0.000 2.189 261 G HA2 -0.348 3.613 3.960 0.002 0.000 0.267 261 G HA3 -0.348 3.613 3.960 0.002 0.000 0.267 261 G C 0.549 175.460 174.900 0.018 0.000 0.975 261 G CA 0.765 45.876 45.100 0.018 0.000 0.644 261 G HN 0.686 nan 8.290 nan 0.000 0.537 262 S N -1.256 114.453 115.700 0.015 0.000 2.634 262 S HA 0.736 5.207 4.470 0.002 0.000 0.261 262 S C 0.110 174.718 174.600 0.014 0.000 1.271 262 S CA -0.159 58.049 58.200 0.012 0.000 0.985 262 S CB 2.440 65.645 63.200 0.008 0.000 0.968 262 S HN 0.991 nan 8.310 nan 0.000 0.568 263 V N 1.041 120.954 119.914 -0.001 0.000 2.555 263 V HA 0.532 4.653 4.120 0.002 0.000 0.302 263 V C 0.157 176.235 176.094 -0.026 0.000 1.038 263 V CA -0.867 61.428 62.300 -0.008 0.000 0.887 263 V CB 1.528 33.328 31.823 -0.038 0.000 0.991 263 V HN 0.922 nan 8.190 nan 0.000 0.434 264 R N 2.457 122.971 120.500 0.024 0.000 2.297 264 R HA 0.640 4.981 4.340 0.002 0.000 0.308 264 R C 0.725 176.988 176.300 -0.061 0.000 1.029 264 R CA 1.014 57.127 56.100 0.023 0.000 0.929 264 R CB 0.951 31.334 30.300 0.140 0.000 1.046 264 R HN 1.165 nan 8.270 nan 0.000 0.461 265 G N 2.938 111.613 108.800 -0.209 0.000 2.503 265 G HA2 -0.266 3.695 3.960 0.002 0.000 0.235 265 G HA3 -0.266 3.695 3.960 0.002 0.000 0.235 265 G C -1.178 173.339 174.900 -0.638 0.000 1.179 265 G CA 0.078 44.964 45.100 -0.356 0.000 0.944 265 G HN 0.644 nan 8.290 nan 0.000 0.580 266 D N 1.688 121.852 120.400 -0.394 0.000 2.427 266 D HA 0.595 5.236 4.640 0.002 0.000 0.226 266 D C -1.161 175.047 176.300 -0.152 0.000 1.076 266 D CA -2.012 51.791 54.000 -0.327 0.000 0.849 266 D CB 1.588 42.468 40.800 0.135 0.000 1.052 266 D HN -0.015 nan 8.370 nan 0.000 0.515 267 P HA -0.065 nan 4.420 nan 0.000 0.219 267 P C 0.921 178.239 177.300 0.029 0.000 1.146 267 P CA 0.772 63.844 63.100 -0.047 0.000 0.808 267 P CB 0.252 31.936 31.700 -0.027 0.000 0.779 268 A N -0.581 122.276 122.820 0.062 0.000 2.172 268 A HA -0.108 4.213 4.320 0.002 0.000 0.216 268 A C 1.473 179.123 177.584 0.111 0.000 1.154 268 A CA 1.283 53.390 52.037 0.116 0.000 0.701 268 A CB -0.785 18.307 19.000 0.153 0.000 0.789 268 A HN 0.160 nan 8.150 nan 0.000 0.465 269 N N -0.822 117.920 118.700 0.070 0.000 2.291 269 N HA 0.149 4.890 4.740 0.002 0.000 0.244 269 N C 0.908 176.426 175.510 0.012 0.000 1.216 269 N CA 0.075 53.158 53.050 0.054 0.000 0.879 269 N CB 0.842 39.353 38.487 0.040 0.000 1.167 269 N HN 0.147 nan 8.380 nan 0.000 0.515 270 V N 0.957 120.884 119.914 0.021 0.000 2.343 270 V HA -0.206 3.915 4.120 0.002 0.000 0.247 270 V C 2.393 178.505 176.094 0.030 0.000 1.051 270 V CA 1.777 64.086 62.300 0.015 0.000 1.036 270 V CB -0.135 31.706 31.823 0.031 0.000 0.654 270 V HN 0.374 nan 8.190 nan 0.000 0.451 271 E N -0.505 119.729 120.200 0.055 0.000 2.047 271 E HA -0.221 4.130 4.350 0.002 0.000 0.191 271 E C 2.164 178.720 176.600 -0.073 0.000 0.987 271 E CA 1.463 57.888 56.400 0.041 0.000 0.799 271 E CB -0.111 29.685 29.700 0.160 0.000 0.752 271 E HN 0.500 nan 8.360 nan 0.000 0.449 272 I N 0.849 121.388 120.570 -0.052 0.000 2.361 272 I HA -0.215 3.956 4.170 0.002 0.000 0.251 272 I C 2.038 178.105 176.117 -0.084 0.000 1.133 272 I CA 1.462 62.686 61.300 -0.126 0.000 1.413 272 I CB -0.267 37.722 38.000 -0.019 0.000 1.073 272 I HN 0.053 nan 8.210 nan 0.000 0.424 273 T N 0.022 114.555 114.554 -0.035 0.000 2.746 273 T HA -0.197 4.154 4.350 0.002 0.000 0.267 273 T C 1.783 176.550 174.700 0.111 0.000 1.039 273 T CA 1.817 63.935 62.100 0.031 0.000 1.142 273 T CB -0.274 68.596 68.868 0.004 0.000 0.866 273 T HN 0.437 nan 8.240 nan 0.000 0.444 274 E N 0.453 120.688 120.200 0.058 0.000 2.110 274 E HA -0.020 4.331 4.350 0.002 0.000 0.193 274 E C 2.133 178.753 176.600 0.033 0.000 0.988 274 E CA 0.669 57.105 56.400 0.060 0.000 0.804 274 E CB -0.224 29.494 29.700 0.031 0.000 0.745 274 E HN 0.401 nan 8.360 nan 0.000 0.458 275 L N -0.039 121.163 121.223 -0.035 0.000 2.027 275 L HA -0.233 4.108 4.340 0.002 0.000 0.206 275 L C 2.513 179.455 176.870 0.121 0.000 1.074 275 L CA 0.791 55.635 54.840 0.006 0.000 0.745 275 L CB -0.352 41.618 42.059 -0.147 0.000 0.898 275 L HN 0.328 nan 8.230 nan 0.000 0.433 276 C N 0.007 119.338 119.300 0.052 0.000 2.413 276 C HA -0.186 4.275 4.460 0.002 0.000 0.276 276 C C 2.723 177.861 174.990 0.246 0.000 1.248 276 C CA 0.627 59.686 59.018 0.069 0.000 1.742 276 C CB -0.726 26.955 27.740 -0.098 0.000 2.017 276 C HN 0.428 nan 8.230 nan 0.000 0.481 277 I N 0.543 121.289 120.570 0.293 0.000 2.226 277 I HA -0.268 3.903 4.170 0.002 0.000 0.245 277 I C 2.808 178.985 176.117 0.100 0.000 1.100 277 I CA 1.764 63.206 61.300 0.236 0.000 1.374 277 I CB -0.776 37.336 38.000 0.187 0.000 1.057 277 I HN 0.508 nan 8.210 nan 0.000 0.413 278 Q N 0.885 120.716 119.800 0.052 0.000 2.124 278 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 278 Q C 1.220 177.118 176.000 -0.171 0.000 0.977 278 Q CA 1.682 57.445 55.803 -0.067 0.000 0.850 278 Q CB -0.091 28.588 28.738 -0.100 0.000 0.901 278 Q HN 0.584 nan 8.270 nan 0.000 0.429 279 H N -1.252 117.793 119.070 -0.041 0.000 2.592 279 H HA 0.262 4.819 4.556 0.002 0.000 0.291 279 H C 0.580 175.871 175.328 -0.061 0.000 1.052 279 H CA 0.669 56.666 56.048 -0.086 0.000 1.175 279 H CB 0.527 30.190 29.762 -0.165 0.000 1.378 279 H HN 0.550 nan 8.280 nan 0.000 0.576 280 G N -0.438 108.394 108.800 0.053 0.000 2.159 280 G HA2 -0.261 3.700 3.960 0.002 0.000 0.227 280 G HA3 -0.261 3.700 3.960 0.002 0.000 0.227 280 G C -0.062 174.900 174.900 0.105 0.000 0.986 280 G CA -0.213 44.910 45.100 0.038 0.000 0.651 280 G HN 0.395 nan 8.290 nan 0.000 0.523 281 W N 2.895 124.168 121.300 -0.045 0.000 2.253 281 W HA 0.605 5.266 4.660 0.001 0.000 0.322 281 W C 0.471 176.979 176.519 -0.019 0.000 1.342 281 W CA 0.339 57.663 57.345 -0.035 0.000 1.218 281 W CB 0.584 30.034 29.460 -0.017 0.000 1.205 281 W HN 0.083 nan 8.180 nan 0.000 0.551 282 T N 9.787 124.086 114.554 -0.424 0.000 2.737 282 T HA 0.190 4.541 4.350 0.002 0.000 0.296 282 T C -2.160 171.774 174.700 -1.275 0.000 0.922 282 T CA -0.849 60.901 62.100 -0.584 0.000 1.079 282 T CB 0.453 69.118 68.868 -0.338 0.000 0.892 282 T HN 0.219 nan 8.240 nan 0.000 0.514 283 P HA 0.362 nan 4.420 nan 0.000 0.286 283 P C 0.474 177.335 177.300 -0.731 0.000 1.261 283 P CA -0.407 61.880 63.100 -1.354 0.000 0.821 283 P CB 0.986 32.324 31.700 -0.604 0.000 1.013 284 G N 1.730 110.276 108.800 -0.423 0.000 2.516 284 G HA2 0.218 4.179 3.960 0.002 0.000 0.276 284 G HA3 0.218 4.179 3.960 0.002 0.000 0.276 284 G C 0.297 174.996 174.900 -0.336 0.000 1.390 284 G CA -0.444 44.563 45.100 -0.156 0.000 1.050 284 G HN 0.692 nan 8.290 nan 0.000 0.519 285 N N -1.479 117.113 118.700 -0.181 0.000 2.301 285 N HA 0.235 4.976 4.740 0.002 0.000 0.247 285 N C 0.362 175.875 175.510 0.006 0.000 1.347 285 N CA 0.146 53.030 53.050 -0.278 0.000 0.844 285 N CB 0.405 38.736 38.487 -0.259 0.000 1.332 285 N HN 0.666 nan 8.380 nan 0.000 0.494 286 G N 0.196 109.097 108.800 0.168 0.000 2.557 286 G HA2 0.393 4.354 3.960 0.002 0.000 0.302 286 G HA3 0.393 4.354 3.960 0.002 0.000 0.302 286 G C 0.389 175.366 174.900 0.128 0.000 1.311 286 G CA -0.808 44.380 45.100 0.146 0.000 1.030 286 G HN 0.155 nan 8.290 nan 0.000 0.509 287 R N -1.336 119.128 120.500 -0.060 0.000 2.280 287 R HA 0.175 4.516 4.340 0.002 0.000 0.195 287 R C -0.268 175.552 176.300 -0.801 0.000 0.935 287 R CA 0.515 56.371 56.100 -0.405 0.000 1.033 287 R CB 0.237 30.184 30.300 -0.588 0.000 0.964 287 R HN 0.348 nan 8.270 nan 0.000 0.489 288 F N 0.753 120.626 119.950 -0.129 0.000 2.623 288 F HA 0.270 4.798 4.527 0.001 0.000 0.361 288 F C -0.677 175.003 175.800 -0.199 0.000 1.469 288 F CA -1.200 56.397 58.000 -0.673 0.000 1.126 288 F CB 0.596 39.094 39.000 -0.837 0.000 1.221 288 F HN -0.258 nan 8.300 nan 0.000 0.536 289 D N 1.679 122.207 120.400 0.213 0.000 2.316 289 D HA 0.210 4.851 4.640 0.002 0.000 0.245 289 D C 0.157 176.716 176.300 0.431 0.000 1.171 289 D CA 0.115 54.334 54.000 0.364 0.000 0.856 289 D CB 2.292 43.365 40.800 0.454 0.000 1.090 289 D HN -0.066 nan 8.370 nan 0.000 0.476 290 V N 4.037 124.179 119.914 0.380 0.000 2.485 290 V HA 0.004 4.125 4.120 0.002 0.000 0.287 290 V C 1.067 177.173 176.094 0.019 0.000 1.022 290 V CA -0.268 62.139 62.300 0.179 0.000 1.067 290 V CB 0.278 32.159 31.823 0.097 0.000 0.967 290 V HN 0.356 nan 8.190 nan 0.000 0.479 291 L N 8.367 129.500 121.223 -0.149 0.000 2.452 291 L HA 0.298 4.638 4.340 0.002 0.000 0.267 291 L C -1.575 175.030 176.870 -0.441 0.000 1.188 291 L CA -1.264 53.331 54.840 -0.408 0.000 0.821 291 L CB 0.764 42.620 42.059 -0.338 0.000 1.102 291 L HN 0.491 nan 8.230 nan 0.000 0.470 292 P HA 0.189 nan 4.420 nan 0.000 0.277 292 P C -1.083 176.040 177.300 -0.294 0.000 1.271 292 P CA -0.449 62.366 63.100 -0.476 0.000 0.795 292 P CB 0.835 32.119 31.700 -0.694 0.000 1.101 293 L N 0.528 121.662 121.223 -0.149 0.000 2.307 293 L HA 0.408 4.749 4.340 0.002 0.000 0.282 293 L C 0.313 177.136 176.870 -0.079 0.000 1.051 293 L CA -0.793 54.011 54.840 -0.060 0.000 0.804 293 L CB 0.733 42.832 42.059 0.067 0.000 1.197 293 L HN 0.204 nan 8.230 nan 0.000 0.431 294 L N 5.042 126.208 121.223 -0.094 0.000 2.295 294 L HA 0.485 4.826 4.340 0.002 0.000 0.281 294 L C -0.716 176.057 176.870 -0.163 0.000 1.018 294 L CA -0.205 54.503 54.840 -0.220 0.000 0.841 294 L CB 1.123 42.974 42.059 -0.347 0.000 1.218 294 L HN 0.432 nan 8.230 nan 0.000 0.424 295 L N 4.046 125.205 121.223 -0.106 0.000 2.329 295 L HA 0.530 4.871 4.340 0.002 0.000 0.279 295 L C -0.320 176.470 176.870 -0.134 0.000 1.014 295 L CA -0.451 54.358 54.840 -0.051 0.000 0.814 295 L CB 1.897 43.973 42.059 0.029 0.000 1.257 295 L HN 0.561 nan 8.230 nan 0.000 0.424 296 Q N 2.794 122.539 119.800 -0.092 0.000 2.327 296 Q HA 0.641 4.981 4.340 0.002 0.000 0.270 296 Q C -1.116 174.826 176.000 -0.097 0.000 1.022 296 Q CA -0.575 55.166 55.803 -0.102 0.000 0.773 296 Q CB 2.128 30.871 28.738 0.008 0.000 1.251 296 Q HN 0.797 nan 8.270 nan 0.000 0.457 297 A N 5.079 127.796 122.820 -0.173 0.000 2.304 297 A HA 0.601 4.922 4.320 0.002 0.000 0.271 297 A C -2.371 174.953 177.584 -0.434 0.000 1.091 297 A CA -1.469 50.309 52.037 -0.432 0.000 0.812 297 A CB 0.036 18.891 19.000 -0.242 0.000 1.056 297 A HN 0.620 nan 8.150 nan 0.000 0.489 298 P HA 0.024 nan 4.420 nan 0.000 0.260 298 P C -0.547 176.645 177.300 -0.180 0.000 1.172 298 P CA 0.822 63.701 63.100 -0.367 0.000 0.760 298 P CB 0.134 31.610 31.700 -0.374 0.000 0.773 299 D N -0.190 120.152 120.400 -0.096 0.000 2.955 299 D HA -0.179 4.462 4.640 0.002 0.000 0.226 299 D C 0.037 176.314 176.300 -0.037 0.000 1.178 299 D CA 1.306 55.281 54.000 -0.042 0.000 0.808 299 D CB -0.527 40.252 40.800 -0.034 0.000 1.099 299 D HN 0.439 nan 8.370 nan 0.000 0.421 300 E N -0.430 119.735 120.200 -0.058 0.000 2.221 300 E HA 0.662 5.013 4.350 0.002 0.000 0.268 300 E C 0.228 176.797 176.600 -0.051 0.000 0.933 300 E CA -0.717 55.650 56.400 -0.055 0.000 0.809 300 E CB 1.411 31.065 29.700 -0.077 0.000 1.190 300 E HN 0.164 nan 8.360 nan 0.000 0.406 301 A N 3.427 126.215 122.820 -0.053 0.000 2.531 301 A HA 0.263 4.584 4.320 0.002 0.000 0.236 301 A C -1.935 175.504 177.584 -0.242 0.000 1.062 301 A CA -0.733 51.249 52.037 -0.091 0.000 0.760 301 A CB -0.647 18.332 19.000 -0.036 0.000 0.995 301 A HN 0.295 nan 8.150 nan 0.000 0.501 302 P HA 0.172 nan 4.420 nan 0.000 0.269 302 P C -0.477 176.499 177.300 -0.540 0.000 1.215 302 P CA 0.116 62.785 63.100 -0.719 0.000 0.780 302 P CB 0.704 31.457 31.700 -1.578 0.000 0.898 303 E N 0.535 120.509 120.200 -0.377 0.000 2.221 303 E HA 0.455 4.806 4.350 0.002 0.000 0.268 303 E C -0.825 175.458 176.600 -0.528 0.000 0.933 303 E CA -1.079 55.084 56.400 -0.396 0.000 0.809 303 E CB 1.641 31.180 29.700 -0.269 0.000 1.190 303 E HN 0.278 nan 8.360 nan 0.000 0.406 304 L N 2.605 123.399 121.223 -0.714 0.000 2.295 304 L HA 0.459 4.800 4.340 0.002 0.000 0.285 304 L C -1.651 174.648 176.870 -0.952 0.000 1.035 304 L CA -0.087 54.390 54.840 -0.605 0.000 0.806 304 L CB 0.344 42.190 42.059 -0.354 0.000 1.214 304 L HN 0.380 nan 8.230 nan 0.000 0.426 305 F N 4.448 124.168 119.950 -0.384 0.000 2.579 305 F HA 0.425 4.953 4.527 0.001 0.000 0.325 305 F C -0.297 175.246 175.800 -0.428 0.000 1.162 305 F CA -0.880 56.751 58.000 -0.615 0.000 0.946 305 F CB 1.771 40.075 39.000 -1.160 0.000 1.211 305 F HN 0.027 nan 8.300 nan 0.000 0.447 306 V N 4.864 124.689 119.914 -0.148 0.000 2.488 306 V HA 0.169 4.290 4.120 0.002 0.000 0.277 306 V C 0.373 176.550 176.094 0.140 0.000 1.046 306 V CA -0.555 61.740 62.300 -0.008 0.000 0.986 306 V CB 0.978 32.844 31.823 0.071 0.000 0.989 306 V HN 0.539 nan 8.190 nan 0.000 0.475 307 L N 7.872 129.190 121.223 0.158 0.000 2.410 307 L HA 0.258 4.599 4.340 0.002 0.000 0.273 307 L C -2.023 174.948 176.870 0.169 0.000 1.152 307 L CA -1.466 53.507 54.840 0.220 0.000 0.855 307 L CB 0.528 42.653 42.059 0.109 0.000 1.129 307 L HN 0.470 nan 8.230 nan 0.000 0.463 308 P HA 0.116 nan 4.420 nan 0.000 0.271 308 P C -2.128 175.223 177.300 0.085 0.000 1.233 308 P CA -1.242 61.931 63.100 0.122 0.000 0.764 308 P CB 0.396 32.157 31.700 0.101 0.000 0.825 309 P HA -0.206 nan 4.420 nan 0.000 0.218 309 P C 1.337 178.672 177.300 0.058 0.000 1.146 309 P CA 1.272 64.418 63.100 0.077 0.000 0.813 309 P CB -0.147 31.603 31.700 0.083 0.000 0.778 310 E N -0.010 120.219 120.200 0.049 0.000 2.338 310 E HA -0.122 4.229 4.350 0.002 0.000 0.197 310 E C 1.639 178.255 176.600 0.027 0.000 1.007 310 E CA 0.903 57.323 56.400 0.034 0.000 0.849 310 E CB -0.983 28.733 29.700 0.028 0.000 0.774 310 E HN 0.317 nan 8.360 nan 0.000 0.506 311 L N 0.889 122.130 121.223 0.029 0.000 2.375 311 L HA 0.109 4.450 4.340 0.002 0.000 0.215 311 L C 0.640 177.524 176.870 0.024 0.000 1.108 311 L CA 0.108 54.959 54.840 0.019 0.000 0.830 311 L CB 0.553 42.615 42.059 0.005 0.000 0.959 311 L HN -0.088 nan 8.230 nan 0.000 0.457 312 V N 2.137 122.069 119.914 0.031 0.000 2.304 312 V HA 0.124 4.245 4.120 0.002 0.000 0.262 312 V C 0.101 176.224 176.094 0.049 0.000 1.061 312 V CA -0.555 61.764 62.300 0.031 0.000 0.872 312 V CB 1.151 32.985 31.823 0.018 0.000 1.077 312 V HN 0.047 nan 8.190 nan 0.000 0.480 313 L N 5.869 127.124 121.223 0.054 0.000 2.410 313 L HA 0.359 4.700 4.340 0.002 0.000 0.273 313 L C 0.271 177.177 176.870 0.061 0.000 1.144 313 L CA 0.828 55.693 54.840 0.042 0.000 0.863 313 L CB 0.218 42.295 42.059 0.031 0.000 1.140 313 L HN 0.649 nan 8.230 nan 0.000 0.463 314 E N 3.238 123.456 120.200 0.030 0.000 2.299 314 E HA 0.602 4.953 4.350 0.002 0.000 0.265 314 E C -1.430 175.123 176.600 -0.079 0.000 0.911 314 E CA -1.027 55.391 56.400 0.030 0.000 0.789 314 E CB 2.436 32.186 29.700 0.084 0.000 1.246 314 E HN 0.351 nan 8.360 nan 0.000 0.427 315 V N 3.123 122.962 119.914 -0.125 0.000 2.409 315 V HA 0.285 4.406 4.120 0.002 0.000 0.290 315 V C -2.333 173.705 176.094 -0.093 0.000 1.017 315 V CA -1.899 60.262 62.300 -0.232 0.000 0.841 315 V CB 1.235 32.661 31.823 -0.663 0.000 1.003 315 V HN 0.537 nan 8.190 nan 0.000 0.426 316 P HA 0.234 nan 4.420 nan 0.000 0.271 316 P C -0.724 176.590 177.300 0.023 0.000 1.216 316 P CA -0.038 63.042 63.100 -0.033 0.000 0.776 316 P CB 0.922 32.608 31.700 -0.023 0.000 0.881 317 L N 3.189 124.462 121.223 0.083 0.000 2.275 317 L HA 0.415 4.756 4.340 0.002 0.000 0.288 317 L C 1.126 178.161 176.870 0.275 0.000 1.046 317 L CA -0.258 54.698 54.840 0.193 0.000 0.805 317 L CB 0.558 42.797 42.059 0.300 0.000 1.193 317 L HN 0.507 nan 8.230 nan 0.000 0.426 318 E N 1.924 122.248 120.200 0.206 0.000 2.433 318 E HA 0.441 4.792 4.350 0.002 0.000 0.273 318 E C -1.294 175.320 176.600 0.023 0.000 0.950 318 E CA -0.957 55.569 56.400 0.210 0.000 0.796 318 E CB 2.274 32.070 29.700 0.161 0.000 1.330 318 E HN 0.456 nan 8.360 nan 0.000 0.455 319 H N 1.044 119.983 119.070 -0.218 0.000 2.492 319 H HA 0.231 4.788 4.556 0.002 0.000 0.345 319 H C -1.790 173.246 175.328 -0.486 0.000 1.136 319 H CA -2.338 53.429 56.048 -0.467 0.000 1.202 319 H CB 2.036 31.412 29.762 -0.644 0.000 1.524 319 H HN 0.416 nan 8.280 nan 0.000 0.506 320 P HA -0.129 nan 4.420 nan 0.000 0.218 320 P C 0.945 178.031 177.300 -0.357 0.000 1.148 320 P CA 1.770 64.294 63.100 -0.960 0.000 0.822 320 P CB 0.400 31.538 31.700 -0.938 0.000 0.784 321 T N -5.020 109.480 114.554 -0.091 0.000 2.980 321 T HA 0.208 4.559 4.350 0.002 0.000 0.252 321 T C 0.737 175.404 174.700 -0.056 0.000 0.962 321 T CA -0.218 61.867 62.100 -0.024 0.000 0.932 321 T CB -0.538 68.328 68.868 -0.003 0.000 1.188 321 T HN -0.067 nan 8.240 nan 0.000 0.500 322 L N 3.459 124.629 121.223 -0.090 0.000 2.302 322 L HA 0.422 4.763 4.340 0.002 0.000 0.285 322 L C 1.294 177.795 176.870 -0.614 0.000 1.090 322 L CA -0.669 53.807 54.840 -0.606 0.000 0.866 322 L CB 0.954 42.288 42.059 -1.207 0.000 1.244 322 L HN 0.265 nan 8.230 nan 0.000 0.435 323 E N 2.796 122.760 120.200 -0.393 0.000 2.208 323 E HA -0.207 4.144 4.350 0.002 0.000 0.193 323 E C 1.690 178.244 176.600 -0.076 0.000 0.988 323 E CA 0.903 57.208 56.400 -0.159 0.000 0.828 323 E CB -0.197 29.483 29.700 -0.032 0.000 0.763 323 E HN 0.739 nan 8.360 nan 0.000 0.478 324 W N -0.079 121.276 121.300 0.091 0.000 2.595 324 W HA 0.064 4.724 4.660 0.002 0.000 0.257 324 W C 1.203 177.779 176.519 0.097 0.000 1.267 324 W CA -0.104 57.284 57.345 0.071 0.000 1.300 324 W CB -0.890 28.591 29.460 0.034 0.000 1.120 324 W HN -0.026 nan 8.180 nan 0.000 0.618 325 F N 3.122 122.931 119.950 -0.235 0.000 2.095 325 F HA -0.149 4.379 4.527 0.001 0.000 0.298 325 F C 2.714 178.567 175.800 0.088 0.000 1.104 325 F CA 2.995 60.956 58.000 -0.065 0.000 1.232 325 F CB -0.724 38.070 39.000 -0.342 0.000 0.987 325 F HN -0.083 nan 8.300 nan 0.000 0.475 326 A N 0.108 123.096 122.820 0.279 0.000 2.032 326 A HA -0.139 4.182 4.320 0.002 0.000 0.221 326 A C 2.331 179.987 177.584 0.119 0.000 1.165 326 A CA 1.695 53.849 52.037 0.195 0.000 0.645 326 A CB -1.500 17.584 19.000 0.141 0.000 0.807 326 A HN 0.493 nan 8.150 nan 0.000 0.453 327 A N -0.240 122.660 122.820 0.133 0.000 2.067 327 A HA 0.042 4.363 4.320 0.002 0.000 0.219 327 A C 1.915 179.539 177.584 0.068 0.000 1.158 327 A CA 1.179 53.280 52.037 0.107 0.000 0.661 327 A CB -0.572 18.511 19.000 0.138 0.000 0.801 327 A HN 0.509 nan 8.150 nan 0.000 0.452 328 L N -0.713 120.524 121.223 0.024 0.000 2.549 328 L HA -0.022 4.319 4.340 0.002 0.000 0.230 328 L C 1.760 178.643 176.870 0.020 0.000 1.162 328 L CA 0.513 55.336 54.840 -0.029 0.000 0.834 328 L CB -0.885 41.052 42.059 -0.203 0.000 0.947 328 L HN 0.561 nan 8.230 nan 0.000 0.452 329 G N 0.562 109.380 108.800 0.029 0.000 2.283 329 G HA2 -0.278 3.682 3.960 0.002 0.000 0.280 329 G HA3 -0.278 3.682 3.960 0.002 0.000 0.280 329 G C 0.017 174.902 174.900 -0.025 0.000 1.029 329 G CA -0.109 45.012 45.100 0.035 0.000 0.840 329 G HN 0.111 nan 8.290 nan 0.000 0.505 330 L N 0.238 121.424 121.223 -0.062 0.000 2.417 330 L HA 0.722 5.063 4.340 0.002 0.000 0.268 330 L C 1.051 177.719 176.870 -0.336 0.000 1.158 330 L CA -0.212 54.516 54.840 -0.186 0.000 0.819 330 L CB 0.933 42.987 42.059 -0.008 0.000 1.112 330 L HN 0.643 nan 8.230 nan 0.000 0.458 331 R N 2.198 122.273 120.500 -0.707 0.000 2.734 331 R HA 0.521 4.862 4.340 0.002 0.000 0.271 331 R C -1.753 174.534 176.300 -0.023 0.000 1.021 331 R CA -0.898 54.978 56.100 -0.374 0.000 0.893 331 R CB 1.694 31.732 30.300 -0.437 0.000 1.244 331 R HN 0.595 nan 8.270 nan 0.000 0.464 332 W N 1.664 122.945 121.300 -0.031 0.000 3.062 332 W HA 0.402 5.063 4.660 0.002 0.000 0.336 332 W C -1.209 175.411 176.519 0.169 0.000 1.224 332 W CA -1.035 56.377 57.345 0.111 0.000 1.159 332 W CB 2.159 31.593 29.460 -0.043 0.000 1.454 332 W HN 0.673 nan 8.180 nan 0.000 0.569 333 Y N 0.594 120.838 120.300 -0.093 0.000 2.320 333 Y HA 0.592 5.143 4.550 0.002 0.000 0.324 333 Y C 0.769 176.910 175.900 0.402 0.000 1.190 333 Y CA -0.202 57.914 58.100 0.026 0.000 1.215 333 Y CB 0.435 38.759 38.460 -0.227 0.000 1.221 333 Y HN 0.365 nan 8.280 nan 0.000 0.486 334 A N 2.412 125.492 122.820 0.433 0.000 1.968 334 A HA 0.004 4.325 4.320 0.002 0.000 0.217 334 A C 0.527 178.449 177.584 0.563 0.000 1.169 334 A CA 0.748 53.069 52.037 0.473 0.000 0.638 334 A CB -0.327 18.799 19.000 0.210 0.000 0.812 334 A HN 0.675 nan 8.150 nan 0.000 0.446 335 L N 1.612 123.118 121.223 0.471 0.000 2.276 335 L HA 0.460 4.801 4.340 0.002 0.000 0.286 335 L C -2.686 174.318 176.870 0.222 0.000 1.024 335 L CA -2.441 52.568 54.840 0.282 0.000 0.826 335 L CB 1.678 43.848 42.059 0.185 0.000 1.211 335 L HN -0.056 nan 8.230 nan 0.000 0.422 336 P HA 0.383 nan 4.420 nan 0.000 0.291 336 P C -1.430 175.773 177.300 -0.161 0.000 1.340 336 P CA -0.314 62.648 63.100 -0.230 0.000 0.799 336 P CB 1.361 32.571 31.700 -0.817 0.000 0.917 337 A N 4.321 127.054 122.820 -0.146 0.000 2.522 337 A HA 0.437 4.758 4.320 0.002 0.000 0.285 337 A C -0.398 176.959 177.584 -0.379 0.000 1.198 337 A CA -0.653 51.229 52.037 -0.258 0.000 0.742 337 A CB 0.858 19.741 19.000 -0.195 0.000 1.176 337 A HN 0.290 nan 8.150 nan 0.000 0.444 338 V N 2.892 122.388 119.914 -0.696 0.000 2.508 338 V HA 0.287 4.408 4.120 0.002 0.000 0.281 338 V C 1.220 176.926 176.094 -0.648 0.000 1.041 338 V CA 1.037 62.893 62.300 -0.740 0.000 1.016 338 V CB 1.125 32.271 31.823 -1.128 0.000 0.984 338 V HN 1.097 nan 8.190 nan 0.000 0.478 339 S N 1.767 117.281 115.700 -0.310 0.000 2.666 339 S HA 0.057 4.528 4.470 0.002 0.000 0.239 339 S C 0.776 175.346 174.600 -0.050 0.000 1.031 339 S CA 0.108 58.213 58.200 -0.158 0.000 1.015 339 S CB -0.401 62.737 63.200 -0.103 0.000 0.981 339 S HN 0.920 nan 8.310 nan 0.000 0.547 340 N N 0.207 118.870 118.700 -0.062 0.000 2.171 340 N HA 0.302 5.043 4.740 0.002 0.000 0.212 340 N C 0.180 175.664 175.510 -0.043 0.000 1.184 340 N CA -0.509 52.516 53.050 -0.042 0.000 0.888 340 N CB 0.145 38.593 38.487 -0.065 0.000 1.038 340 N HN 0.242 nan 8.380 nan 0.000 0.517 341 M N 1.397 121.025 119.600 0.047 0.000 2.359 341 M HA 0.313 4.794 4.480 0.002 0.000 0.322 341 M C -0.612 175.816 176.300 0.213 0.000 1.166 341 M CA -0.793 54.593 55.300 0.143 0.000 1.067 341 M CB 2.302 35.077 32.600 0.291 0.000 1.523 341 M HN 0.132 nan 8.290 nan 0.000 0.467 342 L N 2.906 124.248 121.223 0.198 0.000 2.295 342 L HA 0.537 4.878 4.340 0.002 0.000 0.285 342 L C -1.355 175.655 176.870 0.235 0.000 1.035 342 L CA -0.905 54.045 54.840 0.183 0.000 0.806 342 L CB 1.191 43.296 42.059 0.078 0.000 1.214 342 L HN 0.599 nan 8.230 nan 0.000 0.426 343 L N 5.261 126.620 121.223 0.226 0.000 2.272 343 L HA 0.470 4.811 4.340 0.002 0.000 0.289 343 L C -0.528 176.383 176.870 0.068 0.000 1.032 343 L CA 0.231 55.096 54.840 0.041 0.000 0.810 343 L CB 1.165 43.232 42.059 0.014 0.000 1.205 343 L HN 0.648 nan 8.230 nan 0.000 0.422 344 E N 6.583 126.739 120.200 -0.073 0.000 2.158 344 E HA 0.429 4.780 4.350 0.002 0.000 0.271 344 E C -1.618 174.907 176.600 -0.125 0.000 0.911 344 E CA -0.450 55.917 56.400 -0.056 0.000 0.767 344 E CB 1.201 30.864 29.700 -0.062 0.000 1.120 344 E HN 0.739 nan 8.360 nan 0.000 0.405 345 I N 2.436 122.936 120.570 -0.116 0.000 2.512 345 I HA 0.274 4.445 4.170 0.002 0.000 0.287 345 I C 0.778 176.669 176.117 -0.377 0.000 1.069 345 I CA -0.658 60.439 61.300 -0.338 0.000 1.056 345 I CB 2.105 39.855 38.000 -0.416 0.000 1.229 345 I HN 0.781 nan 8.210 nan 0.000 0.429 346 G N 4.103 112.671 108.800 -0.387 0.000 2.321 346 G HA2 -0.118 3.843 3.960 0.002 0.000 0.287 346 G HA3 -0.118 3.843 3.960 0.002 0.000 0.287 346 G C 1.040 175.997 174.900 0.095 0.000 1.018 346 G CA 0.825 45.897 45.100 -0.046 0.000 0.855 346 G HN 1.625 nan 8.290 nan 0.000 0.507 347 G N -2.041 106.764 108.800 0.008 0.000 2.225 347 G HA2 -0.248 3.713 3.960 0.002 0.000 0.254 347 G HA3 -0.248 3.713 3.960 0.002 0.000 0.254 347 G C 0.537 175.396 174.900 -0.068 0.000 0.988 347 G CA 0.540 45.648 45.100 0.013 0.000 0.625 347 G HN 1.273 nan 8.290 nan 0.000 0.527 348 L N 0.718 121.849 121.223 -0.154 0.000 2.418 348 L HA 0.599 4.940 4.340 0.002 0.000 0.265 348 L C 0.359 177.013 176.870 -0.361 0.000 1.143 348 L CA -0.391 54.244 54.840 -0.343 0.000 0.809 348 L CB 0.995 42.741 42.059 -0.522 0.000 1.124 348 L HN 0.193 nan 8.230 nan 0.000 0.456 349 E N 2.175 122.080 120.200 -0.492 0.000 2.191 349 E HA 0.364 4.715 4.350 0.002 0.000 0.263 349 E C -1.556 174.753 176.600 -0.485 0.000 0.881 349 E CA -0.419 55.784 56.400 -0.329 0.000 0.757 349 E CB 1.748 31.347 29.700 -0.169 0.000 1.147 349 E HN 0.254 nan 8.360 nan 0.000 0.414 350 F N 1.940 121.868 119.950 -0.036 0.000 2.293 350 F HA 0.107 4.635 4.527 0.001 0.000 0.370 350 F C 1.521 177.360 175.800 0.064 0.000 1.090 350 F CA -0.513 57.493 58.000 0.009 0.000 1.133 350 F CB 1.179 40.171 39.000 -0.014 0.000 1.360 350 F HN 0.429 nan 8.300 nan 0.000 0.489 351 S N 1.377 117.183 115.700 0.176 0.000 2.453 351 S HA 0.202 4.673 4.470 0.002 0.000 0.231 351 S C 0.842 175.559 174.600 0.196 0.000 1.005 351 S CA 0.346 58.635 58.200 0.148 0.000 0.949 351 S CB 0.059 63.324 63.200 0.108 0.000 0.774 351 S HN 0.505 nan 8.310 nan 0.000 0.510 352 A N 0.613 123.600 122.820 0.278 0.000 2.409 352 A HA 0.827 5.148 4.320 0.002 0.000 0.300 352 A C -0.206 177.621 177.584 0.405 0.000 1.273 352 A CA -0.212 52.017 52.037 0.320 0.000 0.774 352 A CB 0.865 20.044 19.000 0.299 0.000 1.144 352 A HN 0.903 nan 8.150 nan 0.000 0.472 353 A N 4.243 127.255 122.820 0.320 0.000 3.307 353 A HA 0.657 4.978 4.320 0.002 0.000 0.289 353 A C -3.066 174.685 177.584 0.279 0.000 1.138 353 A CA -1.036 51.158 52.037 0.262 0.000 0.860 353 A CB 0.493 19.647 19.000 0.257 0.000 1.318 353 A HN 0.492 nan 8.150 nan 0.000 0.551 354 P HA 0.486 nan 4.420 nan 0.000 0.271 354 P C -0.770 176.557 177.300 0.044 0.000 1.216 354 P CA 0.282 63.368 63.100 -0.024 0.000 0.771 354 P CB 0.401 32.033 31.700 -0.113 0.000 0.864 355 F N -0.396 119.494 119.950 -0.100 0.000 2.603 355 F HA 0.800 5.328 4.527 0.001 0.000 0.317 355 F C -0.688 175.045 175.800 -0.111 0.000 1.066 355 F CA -1.153 56.802 58.000 -0.075 0.000 0.941 355 F CB 1.664 40.510 39.000 -0.256 0.000 1.291 355 F HN 0.401 nan 8.300 nan 0.000 0.472 356 S N 0.110 115.893 115.700 0.138 0.000 2.541 356 S HA 0.920 5.391 4.470 0.002 0.000 0.271 356 S C -0.777 173.787 174.600 -0.060 0.000 1.133 356 S CA -0.183 58.031 58.200 0.023 0.000 0.876 356 S CB 1.416 64.716 63.200 0.167 0.000 1.105 356 S HN 1.463 nan 8.310 nan 0.000 0.470 357 G N 0.179 108.896 108.800 -0.138 0.000 3.377 357 G HA2 0.760 4.721 3.960 0.002 0.000 0.182 357 G HA3 0.760 4.721 3.960 0.002 0.000 0.182 357 G C -1.429 173.465 174.900 -0.011 0.000 1.166 357 G CA -0.385 44.571 45.100 -0.241 0.000 0.771 357 G HN 1.108 nan 8.290 nan 0.000 0.701 358 W N -1.574 119.736 121.300 0.017 0.000 3.029 358 W HA 0.808 5.469 4.660 0.001 0.000 0.339 358 W C -1.662 174.861 176.519 0.007 0.000 1.198 358 W CA -2.214 55.152 57.345 0.035 0.000 1.148 358 W CB 0.438 29.965 29.460 0.112 0.000 1.451 358 W HN 0.383 nan 8.180 nan 0.000 0.564 359 Y N 2.637 123.139 120.300 0.335 0.000 2.397 359 Y HA 0.220 4.770 4.550 0.002 0.000 0.335 359 Y C 0.933 176.916 175.900 0.139 0.000 1.213 359 Y CA -0.494 57.685 58.100 0.132 0.000 1.391 359 Y CB 1.019 39.462 38.460 -0.028 0.000 1.293 359 Y HN 0.447 nan 8.280 nan 0.000 0.557 360 M N 2.378 122.150 119.600 0.286 0.000 2.188 360 M HA 0.162 4.643 4.480 0.002 0.000 0.357 360 M C 1.114 177.423 176.300 0.015 0.000 1.204 360 M CA -0.130 55.260 55.300 0.150 0.000 1.095 360 M CB 0.995 33.657 32.600 0.104 0.000 1.604 360 M HN 0.837 nan 8.290 nan 0.000 0.464 361 S N 1.127 116.792 115.700 -0.059 0.000 2.419 361 S HA -0.165 4.306 4.470 0.002 0.000 0.235 361 S C 1.484 175.943 174.600 -0.235 0.000 1.019 361 S CA 1.871 59.947 58.200 -0.206 0.000 0.982 361 S CB -1.226 61.886 63.200 -0.147 0.000 0.789 361 S HN 0.926 nan 8.310 nan 0.000 0.490 362 T N 0.262 114.714 114.554 -0.171 0.000 2.915 362 T HA -0.010 4.341 4.350 0.002 0.000 0.269 362 T C 1.548 176.094 174.700 -0.257 0.000 1.071 362 T CA 1.130 63.084 62.100 -0.244 0.000 1.132 362 T CB -0.559 68.121 68.868 -0.313 0.000 0.878 362 T HN 0.584 nan 8.240 nan 0.000 0.479 363 E N 1.068 121.138 120.200 -0.216 0.000 2.085 363 E HA -0.072 4.279 4.350 0.002 0.000 0.194 363 E C 2.071 178.416 176.600 -0.426 0.000 0.994 363 E CA 1.492 57.767 56.400 -0.209 0.000 0.801 363 E CB -0.355 29.350 29.700 0.008 0.000 0.743 363 E HN 0.587 nan 8.360 nan 0.000 0.453 364 I N 0.273 120.447 120.570 -0.660 0.000 2.296 364 I HA -0.073 4.098 4.170 0.002 0.000 0.242 364 I C 2.601 178.355 176.117 -0.606 0.000 1.087 364 I CA 1.001 61.733 61.300 -0.946 0.000 1.393 364 I CB -0.505 36.807 38.000 -1.145 0.000 1.093 364 I HN 0.116 nan 8.210 nan 0.000 0.421 365 G N 0.168 108.719 108.800 -0.415 0.000 2.408 365 G HA2 -0.156 3.804 3.960 0.002 0.000 0.217 365 G HA3 -0.156 3.804 3.960 0.002 0.000 0.217 365 G C 1.622 176.403 174.900 -0.199 0.000 1.150 365 G CA 1.468 46.418 45.100 -0.251 0.000 0.776 365 G HN 0.300 nan 8.290 nan 0.000 0.542 366 T N -0.029 114.388 114.554 -0.228 0.000 2.980 366 T HA 0.106 4.457 4.350 0.002 0.000 0.239 366 T C 2.519 177.110 174.700 -0.181 0.000 1.011 366 T CA 0.237 62.225 62.100 -0.187 0.000 1.171 366 T CB 0.067 68.809 68.868 -0.209 0.000 0.873 366 T HN 0.002 nan 8.240 nan 0.000 0.431 367 R N 1.836 122.209 120.500 -0.212 0.000 2.055 367 R HA 0.066 4.407 4.340 0.002 0.000 0.228 367 R C 2.021 178.211 176.300 -0.184 0.000 1.143 367 R CA 1.229 57.218 56.100 -0.186 0.000 0.945 367 R CB -0.985 29.208 30.300 -0.177 0.000 0.841 367 R HN 0.367 nan 8.270 nan 0.000 0.429 368 D N 0.828 121.067 120.400 -0.269 0.000 2.117 368 D HA -0.069 4.572 4.640 0.002 0.000 0.198 368 D C 2.099 178.313 176.300 -0.143 0.000 0.982 368 D CA 1.004 54.842 54.000 -0.270 0.000 0.828 368 D CB -0.013 40.300 40.800 -0.810 0.000 0.967 368 D HN 0.150 nan 8.370 nan 0.000 0.464 369 L N -0.461 120.630 121.223 -0.219 0.000 2.249 369 L HA 0.037 4.378 4.340 0.002 0.000 0.207 369 L C 2.068 178.957 176.870 0.031 0.000 1.090 369 L CA 0.398 55.204 54.840 -0.056 0.000 0.802 369 L CB 0.237 42.239 42.059 -0.095 0.000 0.947 369 L HN 0.069 nan 8.230 nan 0.000 0.453 370 C N -1.630 117.652 119.300 -0.030 0.000 2.791 370 C HA 0.145 4.606 4.460 0.002 0.000 0.288 370 C C 0.768 175.748 174.990 -0.017 0.000 1.271 370 C CA -0.881 58.135 59.018 -0.005 0.000 1.726 370 C CB -0.204 27.519 27.740 -0.028 0.000 2.145 370 C HN 0.318 nan 8.230 nan 0.000 0.572 371 D N 2.347 122.705 120.400 -0.069 0.000 2.571 371 D HA 0.018 4.659 4.640 0.002 0.000 0.231 371 D C -1.513 174.758 176.300 -0.048 0.000 1.133 371 D CA -0.658 53.279 54.000 -0.106 0.000 0.862 371 D CB 0.494 41.095 40.800 -0.332 0.000 1.179 371 D HN 0.194 nan 8.370 nan 0.000 0.474 372 P HA -0.092 nan 4.420 nan 0.000 0.221 372 P C 0.648 178.038 177.300 0.150 0.000 1.150 372 P CA 1.033 64.210 63.100 0.130 0.000 0.800 372 P CB 0.044 31.838 31.700 0.158 0.000 0.787 373 H N -2.471 116.618 119.070 0.032 0.000 2.517 373 H HA 0.351 4.908 4.556 0.002 0.000 0.282 373 H C 0.819 176.169 175.328 0.037 0.000 1.023 373 H CA -0.138 55.928 56.048 0.029 0.000 1.169 373 H CB -0.013 29.766 29.762 0.028 0.000 1.454 373 H HN -0.033 nan 8.280 nan 0.000 0.556 374 R N -0.084 120.315 120.500 -0.169 0.000 3.006 374 R HA 0.176 4.517 4.340 0.002 0.000 0.150 374 R C 1.024 177.328 176.300 0.006 0.000 1.285 374 R CA -0.699 55.360 56.100 -0.068 0.000 0.813 374 R CB -0.801 29.468 30.300 -0.053 0.000 1.582 374 R HN 0.098 nan 8.270 nan 0.000 0.441 375 Y N 1.631 121.954 120.300 0.037 0.000 2.509 375 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 375 Y C 0.762 176.692 175.900 0.049 0.000 1.133 375 Y CA 1.008 59.146 58.100 0.064 0.000 1.283 375 Y CB -0.280 38.259 38.460 0.131 0.000 1.001 375 Y HN 0.550 nan 8.280 nan 0.000 0.555 376 N N 1.017 119.814 118.700 0.162 0.000 2.705 376 N HA -0.226 4.515 4.740 0.002 0.000 0.255 376 N C 0.524 176.115 175.510 0.136 0.000 1.008 376 N CA 0.444 53.563 53.050 0.115 0.000 0.742 376 N CB -1.031 37.508 38.487 0.086 0.000 0.906 376 N HN 0.641 nan 8.380 nan 0.000 0.541 377 I N -3.348 117.312 120.570 0.150 0.000 3.793 377 I HA 0.005 4.176 4.170 0.002 0.000 0.315 377 I C 1.878 178.085 176.117 0.150 0.000 1.275 377 I CA -0.363 61.022 61.300 0.142 0.000 1.214 377 I CB -0.041 38.043 38.000 0.140 0.000 1.018 377 I HN 0.081 nan 8.210 nan 0.000 0.439 378 L N 1.908 123.235 121.223 0.174 0.000 1.997 378 L HA -0.262 4.079 4.340 0.002 0.000 0.216 378 L C 2.646 179.730 176.870 0.357 0.000 1.074 378 L CA 2.288 57.275 54.840 0.245 0.000 0.763 378 L CB -0.973 41.217 42.059 0.218 0.000 0.890 378 L HN 0.533 nan 8.230 nan 0.000 0.434 379 E N -1.252 119.142 120.200 0.323 0.000 2.072 379 E HA -0.214 4.137 4.350 0.002 0.000 0.191 379 E C 1.759 178.365 176.600 0.009 0.000 0.985 379 E CA 1.092 57.580 56.400 0.146 0.000 0.801 379 E CB 0.025 29.754 29.700 0.050 0.000 0.750 379 E HN 0.476 nan 8.360 nan 0.000 0.452 380 D N 0.266 120.687 120.400 0.034 0.000 2.126 380 D HA -0.186 4.455 4.640 0.002 0.000 0.190 380 D C 2.074 178.356 176.300 -0.030 0.000 1.001 380 D CA 1.575 55.566 54.000 -0.015 0.000 0.841 380 D CB -0.349 40.456 40.800 0.009 0.000 0.949 380 D HN 0.130 nan 8.370 nan 0.000 0.446 381 V N 1.446 121.398 119.914 0.063 0.000 2.295 381 V HA -0.228 3.893 4.120 0.002 0.000 0.246 381 V C 2.552 178.710 176.094 0.107 0.000 1.049 381 V CA 1.831 64.212 62.300 0.135 0.000 1.024 381 V CB -0.859 31.133 31.823 0.281 0.000 0.648 381 V HN 0.198 nan 8.190 nan 0.000 0.447 382 A N -0.432 122.473 122.820 0.141 0.000 1.972 382 A HA -0.149 4.172 4.320 0.002 0.000 0.219 382 A C 2.380 179.936 177.584 -0.048 0.000 1.169 382 A CA 2.000 54.118 52.037 0.135 0.000 0.635 382 A CB -0.579 18.604 19.000 0.305 0.000 0.810 382 A HN 0.348 nan 8.150 nan 0.000 0.446 383 V N -0.981 118.848 119.914 -0.141 0.000 2.379 383 V HA -0.265 3.856 4.120 0.002 0.000 0.245 383 V C 2.605 178.534 176.094 -0.275 0.000 1.044 383 V CA 1.843 64.018 62.300 -0.207 0.000 1.036 383 V CB -0.878 30.820 31.823 -0.208 0.000 0.664 383 V HN 0.724 nan 8.190 nan 0.000 0.453 384 C N -0.119 118.942 119.300 -0.397 0.000 2.413 384 C HA -0.215 4.245 4.460 0.002 0.000 0.276 384 C C 2.657 177.214 174.990 -0.722 0.000 1.248 384 C CA 1.166 59.687 59.018 -0.828 0.000 1.742 384 C CB -1.061 25.782 27.740 -1.494 0.000 2.017 384 C HN 0.518 nan 8.230 nan 0.000 0.481 385 M N 0.115 119.549 119.600 -0.278 0.000 2.659 385 M HA 0.013 4.494 4.480 0.002 0.000 0.243 385 M C 0.616 176.911 176.300 -0.009 0.000 1.111 385 M CA 1.006 56.334 55.300 0.047 0.000 1.070 385 M CB -0.465 32.249 32.600 0.191 0.000 1.525 385 M HN 0.304 nan 8.290 nan 0.000 0.517 386 D N 1.183 121.520 120.400 -0.105 0.000 2.800 386 D HA -0.144 4.497 4.640 0.002 0.000 0.232 386 D C -0.916 175.357 176.300 -0.045 0.000 1.137 386 D CA 0.471 54.419 54.000 -0.086 0.000 0.718 386 D CB -1.029 39.732 40.800 -0.064 0.000 1.084 386 D HN 0.316 nan 8.370 nan 0.000 0.432 387 L N -0.112 121.089 121.223 -0.037 0.000 2.399 387 L HA 0.375 4.716 4.340 0.002 0.000 0.266 387 L C 0.937 177.760 176.870 -0.079 0.000 1.114 387 L CA -0.856 53.984 54.840 -0.001 0.000 0.804 387 L CB 0.661 42.781 42.059 0.100 0.000 1.146 387 L HN 0.006 nan 8.230 nan 0.000 0.451 388 D N 0.579 120.956 120.400 -0.037 0.000 2.342 388 D HA 0.009 4.650 4.640 0.002 0.000 0.260 388 D C 0.658 176.840 176.300 -0.197 0.000 1.278 388 D CA 0.272 54.224 54.000 -0.081 0.000 0.910 388 D CB 1.089 41.886 40.800 -0.006 0.000 1.079 388 D HN 0.454 nan 8.370 nan 0.000 0.496 389 T N 3.641 117.936 114.554 -0.433 0.000 3.081 389 T HA 0.038 4.389 4.350 0.002 0.000 0.250 389 T C 1.743 176.203 174.700 -0.400 0.000 1.100 389 T CA 0.189 61.739 62.100 -0.917 0.000 1.038 389 T CB 0.164 68.457 68.868 -0.958 0.000 0.962 389 T HN 0.372 nan 8.240 nan 0.000 0.516 390 R N 0.836 121.237 120.500 -0.165 0.000 2.237 390 R HA 0.054 4.395 4.340 0.002 0.000 0.219 390 R C 0.939 177.274 176.300 0.057 0.000 1.080 390 R CA 0.707 56.780 56.100 -0.045 0.000 0.995 390 R CB 0.086 30.364 30.300 -0.036 0.000 0.875 390 R HN 0.129 nan 8.270 nan 0.000 0.462 391 T N -1.097 113.536 114.554 0.133 0.000 2.916 391 T HA 0.112 4.463 4.350 0.002 0.000 0.298 391 T C 1.044 175.920 174.700 0.294 0.000 1.031 391 T CA -0.637 61.566 62.100 0.172 0.000 0.993 391 T CB 1.846 70.778 68.868 0.106 0.000 1.045 391 T HN 0.189 nan 8.240 nan 0.000 0.454 392 T N 1.060 115.737 114.554 0.204 0.000 2.915 392 T HA -0.087 4.264 4.350 0.002 0.000 0.269 392 T C 2.054 176.792 174.700 0.063 0.000 1.071 392 T CA 1.585 63.753 62.100 0.114 0.000 1.132 392 T CB -0.568 68.321 68.868 0.036 0.000 0.878 392 T HN 0.674 nan 8.240 nan 0.000 0.479 393 S N 2.152 117.901 115.700 0.081 0.000 2.481 393 S HA -0.050 4.421 4.470 0.002 0.000 0.231 393 S C 2.160 176.800 174.600 0.067 0.000 0.996 393 S CA 0.748 58.980 58.200 0.053 0.000 0.942 393 S CB -0.763 62.464 63.200 0.044 0.000 0.768 393 S HN 0.748 nan 8.310 nan 0.000 0.520 394 S N 1.872 117.644 115.700 0.121 0.000 2.555 394 S HA 0.162 4.633 4.470 0.002 0.000 0.230 394 S C 0.975 175.648 174.600 0.121 0.000 0.978 394 S CA 0.309 58.589 58.200 0.134 0.000 0.934 394 S CB -1.036 62.276 63.200 0.188 0.000 0.766 394 S HN 0.615 nan 8.310 nan 0.000 0.533 395 L N 0.581 121.839 121.223 0.058 0.000 3.717 395 L HA -0.181 4.160 4.340 0.002 0.000 0.414 395 L C 1.659 178.521 176.870 -0.013 0.000 1.228 395 L CA 0.705 55.522 54.840 -0.038 0.000 0.918 395 L CB -2.521 39.528 42.059 -0.018 0.000 1.865 395 L HN 0.745 nan 8.230 nan 0.000 0.922 396 W N 0.037 121.347 121.300 0.017 0.000 2.342 396 W HA -0.166 4.494 4.660 0.001 0.000 0.297 396 W C 1.713 178.247 176.519 0.026 0.000 1.213 396 W CA 1.379 58.737 57.345 0.021 0.000 1.251 396 W CB -0.694 28.775 29.460 0.016 0.000 1.136 396 W HN 0.298 nan 8.180 nan 0.000 0.526 397 K N 1.064 121.028 120.400 -0.727 0.000 2.026 397 K HA -0.161 4.160 4.320 0.002 0.000 0.208 397 K C 1.537 177.994 176.600 -0.237 0.000 1.048 397 K CA 2.367 58.257 56.287 -0.661 0.000 0.929 397 K CB -0.385 31.577 32.500 -0.897 0.000 0.713 397 K HN 0.068 nan 8.250 nan 0.000 0.439 398 D N 0.608 120.890 120.400 -0.196 0.000 2.117 398 D HA -0.107 4.534 4.640 0.002 0.000 0.198 398 D C 1.716 178.004 176.300 -0.021 0.000 0.982 398 D CA 1.118 55.061 54.000 -0.096 0.000 0.828 398 D CB 0.072 40.824 40.800 -0.081 0.000 0.967 398 D HN 0.105 nan 8.370 nan 0.000 0.464 399 K N 0.434 120.847 120.400 0.021 0.000 2.025 399 K HA -0.013 4.308 4.320 0.002 0.000 0.207 399 K C 2.198 178.859 176.600 0.102 0.000 1.049 399 K CA 1.145 57.475 56.287 0.073 0.000 0.933 399 K CB -0.142 32.423 32.500 0.108 0.000 0.714 399 K HN 0.085 nan 8.250 nan 0.000 0.438 400 A N 1.401 124.304 122.820 0.138 0.000 1.930 400 A HA -0.065 4.256 4.320 0.002 0.000 0.217 400 A C 2.340 180.003 177.584 0.132 0.000 1.175 400 A CA 1.663 53.809 52.037 0.182 0.000 0.627 400 A CB -0.589 18.566 19.000 0.258 0.000 0.815 400 A HN 0.333 nan 8.150 nan 0.000 0.443 401 A N -0.371 122.486 122.820 0.062 0.000 1.908 401 A HA -0.051 4.270 4.320 0.002 0.000 0.218 401 A C 2.231 179.827 177.584 0.021 0.000 1.181 401 A CA 1.916 53.965 52.037 0.020 0.000 0.627 401 A CB -0.994 17.981 19.000 -0.042 0.000 0.818 401 A HN 0.395 nan 8.150 nan 0.000 0.445 402 V N 0.400 120.332 119.914 0.029 0.000 2.295 402 V HA -0.226 3.895 4.120 0.002 0.000 0.246 402 V C 2.562 178.690 176.094 0.058 0.000 1.049 402 V CA 2.149 64.472 62.300 0.039 0.000 1.024 402 V CB -0.770 31.083 31.823 0.049 0.000 0.648 402 V HN 0.535 nan 8.190 nan 0.000 0.447 403 E N -0.021 120.234 120.200 0.091 0.000 2.110 403 E HA -0.173 4.178 4.350 0.002 0.000 0.193 403 E C 2.132 178.776 176.600 0.073 0.000 0.988 403 E CA 1.320 57.794 56.400 0.124 0.000 0.804 403 E CB -0.357 29.403 29.700 0.100 0.000 0.745 403 E HN 0.592 nan 8.360 nan 0.000 0.458 404 I N 1.410 122.045 120.570 0.109 0.000 2.226 404 I HA -0.297 3.874 4.170 0.002 0.000 0.245 404 I C 1.856 177.965 176.117 -0.014 0.000 1.100 404 I CA 1.162 62.530 61.300 0.113 0.000 1.374 404 I CB -0.322 37.794 38.000 0.193 0.000 1.057 404 I HN 0.050 nan 8.210 nan 0.000 0.413 405 N N 0.523 119.208 118.700 -0.026 0.000 2.084 405 N HA -0.196 4.545 4.740 0.002 0.000 0.190 405 N C 1.709 177.180 175.510 -0.065 0.000 1.030 405 N CA 0.994 54.007 53.050 -0.061 0.000 0.849 405 N CB -0.262 38.199 38.487 -0.043 0.000 1.012 405 N HN 0.141 nan 8.380 nan 0.000 0.423 406 L N 0.843 122.031 121.223 -0.058 0.000 2.042 406 L HA -0.082 4.259 4.340 0.002 0.000 0.210 406 L C 2.006 178.759 176.870 -0.194 0.000 1.076 406 L CA 1.565 56.337 54.840 -0.113 0.000 0.749 406 L CB -0.890 41.089 42.059 -0.134 0.000 0.893 406 L HN 0.187 nan 8.230 nan 0.000 0.432 407 A N -1.459 121.201 122.820 -0.268 0.000 1.933 407 A HA -0.148 4.173 4.320 0.002 0.000 0.218 407 A C 2.289 179.804 177.584 -0.114 0.000 1.175 407 A CA 1.887 53.716 52.037 -0.348 0.000 0.628 407 A CB -1.032 17.490 19.000 -0.796 0.000 0.814 407 A HN 0.305 nan 8.150 nan 0.000 0.444 408 V N -0.116 119.748 119.914 -0.082 0.000 2.295 408 V HA -0.255 3.866 4.120 0.002 0.000 0.246 408 V C 2.573 178.670 176.094 0.005 0.000 1.049 408 V CA 1.993 64.276 62.300 -0.028 0.000 1.024 408 V CB -0.685 31.037 31.823 -0.169 0.000 0.648 408 V HN 0.578 nan 8.190 nan 0.000 0.447 409 L N -0.643 120.553 121.223 -0.044 0.000 1.994 409 L HA -0.233 4.108 4.340 0.002 0.000 0.208 409 L C 2.621 179.519 176.870 0.047 0.000 1.071 409 L CA 2.250 57.082 54.840 -0.014 0.000 0.745 409 L CB -0.778 41.268 42.059 -0.022 0.000 0.892 409 L HN 0.485 nan 8.230 nan 0.000 0.431 410 H N -0.462 118.564 119.070 -0.073 0.000 2.319 410 H HA -0.168 4.389 4.556 0.002 0.000 0.299 410 H C 2.317 177.631 175.328 -0.023 0.000 1.092 410 H CA 2.101 58.097 56.048 -0.086 0.000 1.302 410 H CB -0.006 29.639 29.762 -0.195 0.000 1.373 410 H HN 0.182 nan 8.280 nan 0.000 0.497 411 S N -0.379 115.284 115.700 -0.062 0.000 2.355 411 S HA -0.104 4.367 4.470 0.002 0.000 0.222 411 S C 1.918 176.504 174.600 -0.024 0.000 1.031 411 S CA 1.172 59.331 58.200 -0.069 0.000 0.993 411 S CB -0.456 62.792 63.200 0.080 0.000 0.859 411 S HN 0.320 nan 8.310 nan 0.000 0.453 412 F N 2.076 121.968 119.950 -0.096 0.000 2.134 412 F HA -0.116 4.412 4.527 0.002 0.000 0.299 412 F C 2.664 178.410 175.800 -0.091 0.000 1.097 412 F CA 1.145 59.109 58.000 -0.060 0.000 1.264 412 F CB -0.767 38.222 39.000 -0.017 0.000 1.001 412 F HN 0.211 nan 8.300 nan 0.000 0.479 413 Q N -0.556 119.279 119.800 0.058 0.000 2.124 413 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 413 Q C 2.213 178.146 176.000 -0.111 0.000 0.977 413 Q CA 1.448 57.230 55.803 -0.035 0.000 0.850 413 Q CB -0.471 28.240 28.738 -0.044 0.000 0.901 413 Q HN 0.340 nan 8.270 nan 0.000 0.429 414 L N 0.283 121.379 121.223 -0.213 0.000 2.056 414 L HA -0.079 4.262 4.340 0.002 0.000 0.207 414 L C 1.988 178.768 176.870 -0.150 0.000 1.078 414 L CA 1.833 56.535 54.840 -0.229 0.000 0.749 414 L CB -0.511 41.325 42.059 -0.371 0.000 0.901 414 L HN 0.129 nan 8.230 nan 0.000 0.433 415 A N -1.570 121.158 122.820 -0.153 0.000 2.235 415 A HA -0.039 4.282 4.320 0.002 0.000 0.208 415 A C 1.003 178.518 177.584 -0.115 0.000 1.172 415 A CA 0.221 52.172 52.037 -0.143 0.000 0.786 415 A CB -0.478 18.398 19.000 -0.207 0.000 0.804 415 A HN 0.439 nan 8.150 nan 0.000 0.479 416 K N -0.908 119.438 120.400 -0.091 0.000 3.244 416 K HA -0.127 4.194 4.320 0.002 0.000 0.270 416 K C -0.954 175.612 176.600 -0.056 0.000 1.016 416 K CA 0.713 56.961 56.287 -0.065 0.000 0.754 416 K CB -1.875 30.588 32.500 -0.062 0.000 1.326 416 K HN 0.264 nan 8.250 nan 0.000 0.465 417 V N 0.967 120.860 119.914 -0.036 0.000 2.604 417 V HA 0.182 4.303 4.120 0.002 0.000 0.305 417 V C 0.683 176.855 176.094 0.129 0.000 1.043 417 V CA -0.774 61.535 62.300 0.016 0.000 0.888 417 V CB 2.084 33.857 31.823 -0.083 0.000 0.995 417 V HN 0.281 nan 8.190 nan 0.000 0.429 418 T N 5.880 120.468 114.554 0.056 0.000 2.934 418 T HA 0.425 4.776 4.350 0.002 0.000 0.306 418 T C -0.261 174.493 174.700 0.091 0.000 1.042 418 T CA 0.846 62.896 62.100 -0.084 0.000 1.145 418 T CB 0.129 68.784 68.868 -0.355 0.000 0.982 418 T HN 0.571 nan 8.240 nan 0.000 0.544 419 I N 2.100 122.658 120.570 -0.021 0.000 2.882 419 I HA 0.590 4.761 4.170 0.002 0.000 0.298 419 I C -1.622 174.520 176.117 0.041 0.000 1.462 419 I CA -0.919 60.424 61.300 0.071 0.000 1.000 419 I CB 1.908 39.891 38.000 -0.029 0.000 1.340 419 I HN 0.454 nan 8.210 nan 0.000 0.462 420 V N 5.047 125.055 119.914 0.157 0.000 2.656 420 V HA 0.499 4.620 4.120 0.002 0.000 0.307 420 V C -1.146 175.005 176.094 0.094 0.000 1.051 420 V CA -0.274 62.116 62.300 0.149 0.000 0.893 420 V CB 2.185 34.191 31.823 0.306 0.000 0.999 420 V HN 0.872 nan 8.190 nan 0.000 0.426 421 D N 3.890 124.321 120.400 0.051 0.000 2.354 421 D HA 0.185 4.826 4.640 0.002 0.000 0.247 421 D C 1.204 177.500 176.300 -0.006 0.000 1.138 421 D CA 0.138 54.150 54.000 0.020 0.000 0.958 421 D CB 0.484 41.267 40.800 -0.027 0.000 1.144 421 D HN 0.724 nan 8.370 nan 0.000 0.458 422 H N -0.294 118.708 119.070 -0.114 0.000 2.495 422 H HA -0.091 4.466 4.556 0.002 0.000 0.287 422 H C 0.920 176.146 175.328 -0.171 0.000 1.033 422 H CA 1.086 57.033 56.048 -0.168 0.000 1.307 422 H CB -0.490 29.117 29.762 -0.257 0.000 1.401 422 H HN 0.516 nan 8.280 nan 0.000 0.555 423 H N 1.271 120.135 119.070 -0.344 0.000 2.307 423 H HA 0.129 4.686 4.556 0.001 0.000 0.303 423 H C 2.528 177.832 175.328 -0.039 0.000 1.073 423 H CA 1.253 57.201 56.048 -0.168 0.000 1.338 423 H CB -0.310 29.326 29.762 -0.210 0.000 1.389 423 H HN 0.482 nan 8.280 nan 0.000 0.503 424 A N 1.667 124.539 122.820 0.087 0.000 1.883 424 A HA -0.146 4.175 4.320 0.002 0.000 0.217 424 A C 2.726 180.382 177.584 0.119 0.000 1.186 424 A CA 2.038 54.130 52.037 0.093 0.000 0.624 424 A CB -0.959 18.088 19.000 0.078 0.000 0.822 424 A HN 0.444 nan 8.150 nan 0.000 0.444 425 A N -0.328 122.563 122.820 0.119 0.000 1.883 425 A HA -0.146 4.175 4.320 0.002 0.000 0.217 425 A C 2.475 180.160 177.584 0.167 0.000 1.186 425 A CA 2.825 54.951 52.037 0.149 0.000 0.624 425 A CB -1.502 17.575 19.000 0.129 0.000 0.822 425 A HN 0.821 nan 8.150 nan 0.000 0.444 426 T N -2.756 111.881 114.554 0.138 0.000 2.904 426 T HA -0.064 4.287 4.350 0.002 0.000 0.267 426 T C 1.688 176.522 174.700 0.223 0.000 1.059 426 T CA 1.339 63.547 62.100 0.180 0.000 1.137 426 T CB -0.716 68.225 68.868 0.122 0.000 0.879 426 T HN 0.060 nan 8.240 nan 0.000 0.467 427 V N 2.813 122.831 119.914 0.173 0.000 2.343 427 V HA -0.178 3.943 4.120 0.002 0.000 0.247 427 V C 3.234 179.421 176.094 0.155 0.000 1.051 427 V CA 2.130 64.521 62.300 0.151 0.000 1.036 427 V CB -1.019 30.873 31.823 0.116 0.000 0.654 427 V HN 0.799 nan 8.190 nan 0.000 0.451 428 S N -0.191 115.610 115.700 0.169 0.000 2.402 428 S HA -0.232 4.239 4.470 0.002 0.000 0.229 428 S C 1.989 176.716 174.600 0.212 0.000 1.021 428 S CA 1.561 59.862 58.200 0.168 0.000 0.974 428 S CB -0.745 62.556 63.200 0.169 0.000 0.800 428 S HN 0.496 nan 8.310 nan 0.000 0.484 429 F N 2.335 122.353 119.950 0.113 0.000 2.134 429 F HA 0.017 4.545 4.527 0.002 0.000 0.299 429 F C 2.321 178.216 175.800 0.158 0.000 1.097 429 F CA 1.428 59.510 58.000 0.137 0.000 1.264 429 F CB -0.368 38.694 39.000 0.104 0.000 1.001 429 F HN 0.117 nan 8.300 nan 0.000 0.479 430 M N 0.110 119.789 119.600 0.131 0.000 2.108 430 M HA -0.211 4.270 4.480 0.002 0.000 0.261 430 M C 2.214 178.494 176.300 -0.033 0.000 1.066 430 M CA 1.639 56.957 55.300 0.030 0.000 1.107 430 M CB -1.290 31.375 32.600 0.108 0.000 1.356 430 M HN 0.086 nan 8.290 nan 0.000 0.406 431 K N -0.154 120.259 120.400 0.021 0.000 2.057 431 K HA -0.212 4.109 4.320 0.002 0.000 0.207 431 K C 1.961 178.553 176.600 -0.014 0.000 1.049 431 K CA 1.898 58.194 56.287 0.015 0.000 0.931 431 K CB -0.741 31.791 32.500 0.053 0.000 0.714 431 K HN 0.396 nan 8.250 nan 0.000 0.440 432 H N 0.146 119.142 119.070 -0.125 0.000 2.319 432 H HA -0.057 4.500 4.556 0.001 0.000 0.299 432 H C 1.741 176.923 175.328 -0.243 0.000 1.092 432 H CA 2.348 58.297 56.048 -0.165 0.000 1.302 432 H CB -0.264 29.385 29.762 -0.189 0.000 1.373 432 H HN 0.190 nan 8.280 nan 0.000 0.497 433 L N -0.262 120.678 121.223 -0.472 0.000 2.043 433 L HA -0.206 4.135 4.340 0.002 0.000 0.212 433 L C 2.360 179.079 176.870 -0.252 0.000 1.075 433 L CA 1.915 56.506 54.840 -0.414 0.000 0.752 433 L CB -0.531 41.343 42.059 -0.309 0.000 0.891 433 L HN 0.406 nan 8.230 nan 0.000 0.432 434 D N -0.161 120.139 120.400 -0.167 0.000 2.097 434 D HA -0.186 4.455 4.640 0.002 0.000 0.195 434 D C 1.936 178.174 176.300 -0.103 0.000 0.989 434 D CA 1.209 55.148 54.000 -0.102 0.000 0.827 434 D CB 0.077 40.843 40.800 -0.057 0.000 0.966 434 D HN 0.155 nan 8.370 nan 0.000 0.456 435 N N 0.513 119.146 118.700 -0.112 0.000 2.104 435 N HA -0.142 4.599 4.740 0.002 0.000 0.190 435 N C 1.601 177.043 175.510 -0.114 0.000 1.024 435 N CA 0.901 53.904 53.050 -0.079 0.000 0.853 435 N CB -0.284 38.187 38.487 -0.027 0.000 1.008 435 N HN 0.342 nan 8.380 nan 0.000 0.424 436 E N 0.522 120.572 120.200 -0.249 0.000 2.152 436 E HA -0.134 4.217 4.350 0.002 0.000 0.192 436 E C 1.870 178.389 176.600 -0.135 0.000 0.983 436 E CA 0.470 56.727 56.400 -0.238 0.000 0.818 436 E CB -0.076 29.368 29.700 -0.427 0.000 0.758 436 E HN 0.336 nan 8.360 nan 0.000 0.467 437 Q N 1.527 121.254 119.800 -0.123 0.000 2.050 437 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 437 Q C 1.810 177.779 176.000 -0.051 0.000 0.980 437 Q CA 1.749 57.510 55.803 -0.071 0.000 0.840 437 Q CB 0.027 28.726 28.738 -0.064 0.000 0.898 437 Q HN 0.120 nan 8.270 nan 0.000 0.424 438 K N -0.692 119.678 120.400 -0.049 0.000 2.057 438 K HA -0.013 4.307 4.320 0.002 0.000 0.206 438 K C 2.036 178.622 176.600 -0.024 0.000 1.050 438 K CA 1.096 57.364 56.287 -0.032 0.000 0.935 438 K CB -0.216 32.269 32.500 -0.026 0.000 0.715 438 K HN 0.241 nan 8.250 nan 0.000 0.439 439 A N 1.089 123.896 122.820 -0.022 0.000 1.897 439 A HA -0.058 4.262 4.320 0.002 0.000 0.215 439 A C 1.815 179.393 177.584 -0.009 0.000 1.181 439 A CA 1.225 53.262 52.037 -0.000 0.000 0.620 439 A CB 0.011 19.030 19.000 0.032 0.000 0.821 439 A HN 0.163 nan 8.150 nan 0.000 0.443 440 R N -3.051 117.433 120.500 -0.026 0.000 2.539 440 R HA 0.230 4.571 4.340 0.002 0.000 0.342 440 R C 0.776 177.065 176.300 -0.018 0.000 0.941 440 R CA 0.533 56.622 56.100 -0.020 0.000 1.146 440 R CB 0.751 31.034 30.300 -0.028 0.000 1.541 440 R HN 0.709 nan 8.270 nan 0.000 0.525 441 G N 0.965 109.748 108.800 -0.027 0.000 2.176 441 G HA2 -0.196 3.765 3.960 0.002 0.000 0.252 441 G HA3 -0.196 3.765 3.960 0.002 0.000 0.252 441 G C 0.193 175.096 174.900 0.005 0.000 1.024 441 G CA 0.254 45.338 45.100 -0.026 0.000 0.755 441 G HN 0.714 nan 8.290 nan 0.000 0.507 442 G N -2.459 106.348 108.800 0.011 0.000 2.341 442 G HA2 0.558 4.519 3.960 0.002 0.000 0.293 442 G HA3 0.558 4.519 3.960 0.002 0.000 0.293 442 G C -0.825 174.099 174.900 0.039 0.000 1.298 442 G CA 0.463 45.599 45.100 0.060 0.000 0.868 442 G HN 2.017 nan 8.290 nan 0.000 0.540 443 C N 1.784 121.137 119.300 0.087 0.000 2.924 443 C HA 0.681 5.142 4.460 0.002 0.000 0.400 443 C C -2.637 172.349 174.990 -0.007 0.000 1.032 443 C CA -1.008 58.010 59.018 -0.001 0.000 1.236 443 C CB 1.179 28.849 27.740 -0.116 0.000 1.660 443 C HN 0.731 nan 8.230 nan 0.000 0.510 444 P HA 0.436 nan 4.420 nan 0.000 0.271 444 P C -0.653 176.558 177.300 -0.149 0.000 1.220 444 P CA 0.530 63.279 63.100 -0.584 0.000 0.768 444 P CB 1.181 32.266 31.700 -1.026 0.000 0.848 445 A N 2.454 125.255 122.820 -0.032 0.000 2.517 445 A HA 0.400 4.721 4.320 0.002 0.000 0.297 445 A C -1.151 176.500 177.584 0.112 0.000 1.050 445 A CA -0.556 51.554 52.037 0.122 0.000 0.694 445 A CB 1.294 20.485 19.000 0.320 0.000 1.277 445 A HN 0.446 nan 8.150 nan 0.000 0.400 446 D N 2.010 122.465 120.400 0.092 0.000 2.467 446 D HA 0.141 4.782 4.640 0.002 0.000 0.220 446 D C 0.812 177.248 176.300 0.228 0.000 1.103 446 D CA -0.477 53.602 54.000 0.131 0.000 0.886 446 D CB 0.356 41.174 40.800 0.030 0.000 1.025 446 D HN 0.606 nan 8.370 nan 0.000 0.514 447 W N 4.293 125.637 121.300 0.074 0.000 2.321 447 W HA -0.283 4.378 4.660 0.002 0.000 0.306 447 W C 1.872 178.430 176.519 0.064 0.000 1.217 447 W CA 2.212 59.590 57.345 0.055 0.000 1.257 447 W CB 0.080 29.549 29.460 0.016 0.000 1.145 447 W HN 0.545 nan 8.180 nan 0.000 0.509 448 A N -1.341 121.760 122.820 0.468 0.000 2.019 448 A HA -0.175 4.146 4.320 0.002 0.000 0.219 448 A C 1.459 179.117 177.584 0.124 0.000 1.164 448 A CA 1.517 53.755 52.037 0.334 0.000 0.644 448 A CB -1.207 18.014 19.000 0.369 0.000 0.805 448 A HN 0.533 nan 8.150 nan 0.000 0.449 449 W N -0.902 120.368 121.300 -0.051 0.000 2.704 449 W HA 0.186 4.847 4.660 0.002 0.000 0.266 449 W C 1.803 178.211 176.519 -0.186 0.000 1.266 449 W CA -0.053 57.235 57.345 -0.094 0.000 1.377 449 W CB 0.011 29.437 29.460 -0.056 0.000 1.082 449 W HN 0.139 nan 8.180 nan 0.000 0.608 450 I N -0.241 120.293 120.570 -0.060 0.000 2.333 450 I HA -0.064 4.107 4.170 0.002 0.000 0.246 450 I C 0.691 176.609 176.117 -0.331 0.000 1.106 450 I CA 0.721 61.857 61.300 -0.273 0.000 1.411 450 I CB -1.518 36.258 38.000 -0.374 0.000 1.082 450 I HN -0.424 nan 8.210 nan 0.000 0.420 451 V N 4.116 123.747 119.914 -0.472 0.000 2.479 451 V HA 0.070 4.191 4.120 0.002 0.000 0.281 451 V C -1.861 174.051 176.094 -0.304 0.000 1.031 451 V CA -0.997 61.012 62.300 -0.485 0.000 1.038 451 V CB 0.040 31.322 31.823 -0.901 0.000 0.981 451 V HN 0.130 nan 8.190 nan 0.000 0.478 452 P HA 0.145 nan 4.420 nan 0.000 0.270 452 P C -1.920 175.239 177.300 -0.234 0.000 1.223 452 P CA -1.097 61.868 63.100 -0.224 0.000 0.785 452 P CB 0.063 31.632 31.700 -0.217 0.000 0.923 453 P HA 0.084 nan 4.420 nan 0.000 0.245 453 P C 0.084 177.263 177.300 -0.202 0.000 1.206 453 P CA 0.786 63.757 63.100 -0.215 0.000 0.781 453 P CB 0.091 31.659 31.700 -0.220 0.000 0.994 454 I N -6.056 114.355 120.570 -0.265 0.000 2.892 454 I HA 0.511 4.682 4.170 0.002 0.000 0.306 454 I C 0.003 175.997 176.117 -0.204 0.000 1.078 454 I CA -1.229 59.938 61.300 -0.222 0.000 1.032 454 I CB 1.896 39.752 38.000 -0.240 0.000 1.229 454 I HN -0.399 nan 8.210 nan 0.000 0.435 455 S N 2.044 117.681 115.700 -0.105 0.000 3.587 455 S HA -0.185 4.286 4.470 0.002 0.000 0.337 455 S C 1.333 175.905 174.600 -0.046 0.000 1.119 455 S CA 0.763 58.944 58.200 -0.033 0.000 0.976 455 S CB -1.706 61.552 63.200 0.096 0.000 0.922 455 S HN 1.255 nan 8.310 nan 0.000 0.503 456 G N 2.329 111.072 108.800 -0.096 0.000 2.586 456 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 456 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 456 G C 1.494 176.304 174.900 -0.151 0.000 1.216 456 G CA 1.625 46.685 45.100 -0.066 0.000 0.786 456 G HN 1.295 nan 8.290 nan 0.000 0.583 457 S N -0.142 115.197 115.700 -0.602 0.000 2.515 457 S HA 0.099 4.570 4.470 0.002 0.000 0.231 457 S C 2.032 176.579 174.600 -0.088 0.000 0.987 457 S CA 0.728 58.392 58.200 -0.893 0.000 0.936 457 S CB -0.081 62.312 63.200 -1.345 0.000 0.766 457 S HN 0.054 nan 8.310 nan 0.000 0.528 458 L N 2.495 123.709 121.223 -0.014 0.000 2.552 458 L HA 0.235 4.576 4.340 0.002 0.000 0.227 458 L C 1.357 178.358 176.870 0.218 0.000 1.146 458 L CA 0.758 55.673 54.840 0.125 0.000 0.858 458 L CB -1.009 41.145 42.059 0.157 0.000 0.969 458 L HN 0.614 nan 8.230 nan 0.000 0.451 459 T N -4.579 110.095 114.554 0.199 0.000 2.925 459 T HA 0.381 4.732 4.350 0.002 0.000 0.285 459 T C -1.782 173.093 174.700 0.291 0.000 1.021 459 T CA -1.884 60.351 62.100 0.225 0.000 1.042 459 T CB 1.901 70.853 68.868 0.140 0.000 1.037 459 T HN -0.163 nan 8.240 nan 0.000 0.481 460 P HA -0.034 nan 4.420 nan 0.000 0.222 460 P C 1.854 179.360 177.300 0.343 0.000 1.153 460 P CA 0.784 64.080 63.100 0.326 0.000 0.798 460 P CB -0.369 31.466 31.700 0.225 0.000 0.796 461 V N -3.380 116.686 119.914 0.253 0.000 2.490 461 V HA -0.226 3.895 4.120 0.002 0.000 0.250 461 V C 2.338 178.528 176.094 0.161 0.000 1.061 461 V CA 1.306 63.724 62.300 0.196 0.000 1.064 461 V CB -2.281 29.592 31.823 0.084 0.000 0.670 461 V HN -0.114 nan 8.190 nan 0.000 0.461 462 F N 2.015 121.955 119.950 -0.018 0.000 2.120 462 F HA -0.215 4.313 4.527 0.001 0.000 0.300 462 F C 2.486 178.389 175.800 0.172 0.000 1.095 462 F CA 2.438 60.421 58.000 -0.029 0.000 1.249 462 F CB -0.342 38.516 39.000 -0.238 0.000 0.995 462 F HN 0.294 nan 8.300 nan 0.000 0.480 463 H N -1.088 118.294 119.070 0.520 0.000 2.533 463 H HA 0.101 4.658 4.556 0.001 0.000 0.271 463 H C 0.232 175.798 175.328 0.397 0.000 1.000 463 H CA 0.218 56.531 56.048 0.441 0.000 1.149 463 H CB -0.184 29.827 29.762 0.415 0.000 1.375 463 H HN 0.249 nan 8.280 nan 0.000 0.582 464 Q N 1.960 122.032 119.800 0.453 0.000 2.340 464 Q HA 0.164 4.505 4.340 0.002 0.000 0.259 464 Q C -0.590 175.644 176.000 0.391 0.000 0.964 464 Q CA -0.443 55.586 55.803 0.376 0.000 0.900 464 Q CB 0.819 29.748 28.738 0.318 0.000 1.228 464 Q HN 0.235 nan 8.270 nan 0.000 0.449 465 E N 3.293 123.677 120.200 0.306 0.000 2.398 465 E HA 0.261 4.612 4.350 0.002 0.000 0.263 465 E C -0.444 176.296 176.600 0.234 0.000 1.046 465 E CA 0.354 56.889 56.400 0.225 0.000 0.908 465 E CB 0.779 30.592 29.700 0.189 0.000 0.963 465 E HN 0.599 nan 8.360 nan 0.000 0.431 466 M N 1.149 120.885 119.600 0.226 0.000 2.593 466 M HA 0.430 4.911 4.480 0.002 0.000 0.290 466 M C -1.302 175.113 176.300 0.192 0.000 1.244 466 M CA -1.007 54.436 55.300 0.238 0.000 0.857 466 M CB 2.428 35.224 32.600 0.327 0.000 1.738 466 M HN 0.151 nan 8.290 nan 0.000 0.461 467 V N 1.626 121.664 119.914 0.208 0.000 2.487 467 V HA 0.497 4.618 4.120 0.002 0.000 0.298 467 V C -0.911 175.324 176.094 0.235 0.000 1.028 467 V CA -0.745 61.706 62.300 0.252 0.000 0.860 467 V CB 1.876 33.894 31.823 0.325 0.000 0.991 467 V HN 0.800 nan 8.190 nan 0.000 0.427 468 N N 3.764 122.592 118.700 0.214 0.000 2.372 468 N HA 0.721 5.462 4.740 0.002 0.000 0.291 468 N C -1.280 174.342 175.510 0.188 0.000 1.024 468 N CA -0.343 52.747 53.050 0.066 0.000 0.873 468 N CB 1.528 40.048 38.487 0.055 0.000 1.206 468 N HN 0.675 nan 8.380 nan 0.000 0.486 469 Y N 0.025 120.347 120.300 0.037 0.000 2.702 469 Y HA 0.505 5.056 4.550 0.001 0.000 0.336 469 Y C -1.349 174.561 175.900 0.018 0.000 1.203 469 Y CA -1.187 56.928 58.100 0.025 0.000 1.072 469 Y CB 0.634 39.113 38.460 0.031 0.000 1.327 469 Y HN 0.221 nan 8.280 nan 0.000 0.456 470 I N 3.571 124.243 120.570 0.170 0.000 2.307 470 I HA 0.395 4.566 4.170 0.002 0.000 0.289 470 I C -0.676 175.515 176.117 0.123 0.000 1.021 470 I CA -0.437 60.908 61.300 0.074 0.000 1.224 470 I CB 0.904 38.935 38.000 0.053 0.000 1.376 470 I HN 0.422 nan 8.210 nan 0.000 0.470 471 L N 4.816 126.083 121.223 0.073 0.000 2.344 471 L HA 0.534 4.875 4.340 0.002 0.000 0.272 471 L C 0.214 177.097 176.870 0.021 0.000 1.035 471 L CA -0.481 54.406 54.840 0.078 0.000 0.807 471 L CB 1.901 44.004 42.059 0.073 0.000 1.237 471 L HN 0.512 nan 8.230 nan 0.000 0.442 472 S N 1.479 117.200 115.700 0.034 0.000 2.503 472 S HA 0.600 5.071 4.470 0.002 0.000 0.301 472 S C -2.498 172.125 174.600 0.039 0.000 1.087 472 S CA -1.448 56.760 58.200 0.013 0.000 1.042 472 S CB 1.694 64.915 63.200 0.035 0.000 1.043 472 S HN 0.246 nan 8.310 nan 0.000 0.489 473 P HA 0.359 nan 4.420 nan 0.000 0.267 473 P C -1.410 175.782 177.300 -0.181 0.000 1.201 473 P CA -0.028 62.997 63.100 -0.124 0.000 0.775 473 P CB 0.476 32.068 31.700 -0.179 0.000 0.854 474 A N 1.604 124.275 122.820 -0.248 0.000 2.574 474 A HA 0.651 4.972 4.320 0.002 0.000 0.297 474 A C -1.353 176.014 177.584 -0.361 0.000 1.062 474 A CA -0.505 51.395 52.037 -0.230 0.000 0.686 474 A CB 0.697 19.645 19.000 -0.086 0.000 1.285 474 A HN 0.286 nan 8.150 nan 0.000 0.403 475 F N 1.009 120.922 119.950 -0.063 0.000 2.396 475 F HA 0.662 5.190 4.527 0.002 0.000 0.343 475 F C 1.022 176.822 175.800 0.000 0.000 1.104 475 F CA 0.338 58.315 58.000 -0.038 0.000 1.161 475 F CB 1.194 40.138 39.000 -0.092 0.000 1.146 475 F HN 0.581 nan 8.300 nan 0.000 0.522 476 R N 2.043 122.676 120.500 0.222 0.000 2.628 476 R HA 0.280 4.621 4.340 0.002 0.000 0.288 476 R C -1.421 174.980 176.300 0.167 0.000 0.980 476 R CA -1.061 55.127 56.100 0.147 0.000 0.891 476 R CB 1.574 31.923 30.300 0.081 0.000 1.188 476 R HN 0.671 nan 8.270 nan 0.000 0.450 477 Y N 3.163 123.488 120.300 0.041 0.000 2.497 477 Y HA 0.013 4.564 4.550 0.002 0.000 0.334 477 Y C -0.530 175.375 175.900 0.008 0.000 1.199 477 Y CA 0.750 58.863 58.100 0.023 0.000 1.425 477 Y CB 0.706 39.163 38.460 -0.006 0.000 1.291 477 Y HN 0.473 nan 8.280 nan 0.000 0.562 478 Q N 6.530 125.864 119.800 -0.775 0.000 2.389 478 Q HA 0.539 4.880 4.340 0.002 0.000 0.277 478 Q C -2.962 172.537 176.000 -0.835 0.000 1.082 478 Q CA -2.555 52.914 55.803 -0.556 0.000 0.810 478 Q CB 2.186 30.761 28.738 -0.271 0.000 1.374 478 Q HN 0.396 nan 8.270 nan 0.000 0.422 479 P HA 0.024 nan 4.420 nan 0.000 0.271 479 P C -0.754 176.264 177.300 -0.470 0.000 1.218 479 P CA -0.142 62.745 63.100 -0.356 0.000 0.780 479 P CB 0.543 32.117 31.700 -0.211 0.000 0.901 480 D N 3.892 123.937 120.400 -0.591 0.000 2.533 480 D HA -0.017 4.624 4.640 0.002 0.000 0.236 480 D C -1.238 174.478 176.300 -0.973 0.000 1.137 480 D CA -0.687 52.727 54.000 -0.977 0.000 0.867 480 D CB -0.203 39.607 40.800 -1.650 0.000 1.170 480 D HN 0.277 nan 8.370 nan 0.000 0.474 481 P HA 0.005 nan 4.420 nan 0.000 0.230 481 P C -0.097 176.869 177.300 -0.557 0.000 1.158 481 P CA 0.515 63.231 63.100 -0.641 0.000 0.769 481 P CB 0.069 31.340 31.700 -0.717 0.000 0.807 482 W N 0.000 120.892 121.300 -0.681 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.083 57.345 -0.436 0.000 1.226 482 W CB 0.000 29.177 29.460 -0.473 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535