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 1r80_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVGAYXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPSFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYMGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.294 176.300 -0.010 0.000 1.140 63 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 63 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 64 V N 1.763 121.672 119.914 -0.009 0.000 2.834 64 V HA 0.484 4.604 4.120 0.001 0.000 0.301 64 V C 0.521 176.615 176.094 0.000 0.000 1.066 64 V CA -0.193 62.107 62.300 -0.001 0.000 1.052 64 V CB 1.225 33.050 31.823 0.003 0.000 1.021 64 V HN 0.520 nan 8.190 nan 0.000 0.480 65 S N 3.380 119.083 115.700 0.005 0.000 2.560 65 S HA 0.292 4.762 4.470 0.001 0.000 0.284 65 S C -0.289 174.320 174.600 0.015 0.000 1.327 65 S CA -0.518 57.689 58.200 0.010 0.000 1.055 65 S CB -0.127 63.080 63.200 0.012 0.000 0.868 65 S HN 0.460 nan 8.310 nan 0.000 0.506 66 L N 6.102 127.338 121.223 0.022 0.000 2.436 66 L HA 0.399 4.740 4.340 0.001 0.000 0.265 66 L C -1.342 175.551 176.870 0.037 0.000 1.168 66 L CA -1.615 53.245 54.840 0.033 0.000 0.815 66 L CB 0.241 42.328 42.059 0.047 0.000 1.109 66 L HN 0.631 nan 8.230 nan 0.000 0.462 67 P HA 0.135 nan 4.420 nan 0.000 0.279 67 P C -0.989 176.338 177.300 0.046 0.000 1.276 67 P CA -0.868 62.253 63.100 0.036 0.000 0.801 67 P CB 0.629 32.349 31.700 0.033 0.000 1.127 68 R N 1.086 121.604 120.500 0.031 0.000 2.585 68 R HA 0.246 4.586 4.340 0.001 0.000 0.275 68 R C -0.535 175.789 176.300 0.041 0.000 1.018 68 R CA 0.454 56.569 56.100 0.024 0.000 1.072 68 R CB -0.135 30.169 30.300 0.005 0.000 0.953 68 R HN 0.457 nan 8.270 nan 0.000 0.419 69 M N 4.210 123.837 119.600 0.046 0.000 2.386 69 M HA 0.291 4.771 4.480 0.001 0.000 0.293 69 M C -1.309 174.953 176.300 -0.062 0.000 1.120 69 M CA -1.075 54.281 55.300 0.093 0.000 0.909 69 M CB 2.694 35.472 32.600 0.296 0.000 1.661 69 M HN 0.278 nan 8.290 nan 0.000 0.452 70 V N 3.972 123.868 119.914 -0.029 0.000 2.347 70 V HA 0.596 4.716 4.120 0.001 0.000 0.280 70 V C -1.233 174.838 176.094 -0.039 0.000 1.021 70 V CA -0.439 61.776 62.300 -0.142 0.000 0.847 70 V CB 0.570 32.355 31.823 -0.065 0.000 0.990 70 V HN 0.807 nan 8.190 nan 0.000 0.444 71 Y N 3.515 123.817 120.300 0.004 0.000 2.638 71 Y HA 0.824 5.374 4.550 0.000 0.000 0.335 71 Y C -2.957 172.943 175.900 -0.000 0.000 1.155 71 Y CA -3.433 54.669 58.100 0.002 0.000 1.046 71 Y CB 0.083 38.547 38.460 0.007 0.000 1.303 71 Y HN 0.411 nan 8.280 nan 0.000 0.460 72 P HA 0.077 nan 4.420 nan 0.000 0.264 72 P C -0.881 176.536 177.300 0.195 0.000 1.193 72 P CA -0.193 62.989 63.100 0.137 0.000 0.763 72 P CB 0.623 32.381 31.700 0.097 0.000 0.810 73 Q N 4.584 124.437 119.800 0.090 0.000 2.311 73 Q HA 0.120 4.460 4.340 0.001 0.000 0.272 73 Q C -1.855 174.200 176.000 0.093 0.000 1.012 73 Q CA -1.584 54.274 55.803 0.091 0.000 0.891 73 Q CB 0.288 29.044 28.738 0.030 0.000 1.201 73 Q HN 0.340 nan 8.270 nan 0.000 0.391 74 P HA 0.056 nan 4.420 nan 0.000 0.271 74 P C -1.496 175.830 177.300 0.044 0.000 1.216 74 P CA 0.156 63.298 63.100 0.069 0.000 0.776 74 P CB 0.544 32.286 31.700 0.071 0.000 0.881 75 K N 2.043 122.460 120.400 0.029 0.000 2.299 75 K HA 0.222 4.542 4.320 0.001 0.000 0.268 75 K C 1.221 177.831 176.600 0.016 0.000 1.075 75 K CA -0.706 55.592 56.287 0.019 0.000 0.936 75 K CB 1.123 33.629 32.500 0.010 0.000 1.228 75 K HN 0.054 nan 8.250 nan 0.000 0.454 76 V N 2.891 122.816 119.914 0.017 0.000 2.324 76 V HA -0.246 3.874 4.120 0.001 0.000 0.250 76 V C 1.481 177.581 176.094 0.010 0.000 1.060 76 V CA 1.670 63.979 62.300 0.015 0.000 1.042 76 V CB -0.404 31.428 31.823 0.016 0.000 0.650 76 V HN 0.696 nan 8.190 nan 0.000 0.450 77 L N -0.252 120.975 121.223 0.007 0.000 2.728 77 L HA 0.210 4.550 4.340 0.001 0.000 0.235 77 L C 0.034 176.904 176.870 -0.000 0.000 1.197 77 L CA 0.195 55.037 54.840 0.004 0.000 0.992 77 L CB -0.186 41.875 42.059 0.003 0.000 1.263 77 L HN 0.229 nan 8.230 nan 0.000 0.484 78 T N -0.056 114.498 114.554 -0.000 0.000 3.078 78 T HA 0.322 4.672 4.350 0.001 0.000 0.328 78 T C -2.453 172.242 174.700 -0.007 0.000 0.987 78 T CA -1.026 61.071 62.100 -0.005 0.000 1.049 78 T CB 1.889 70.754 68.868 -0.005 0.000 1.011 78 T HN -0.169 nan 8.240 nan 0.000 0.463 79 P HA 0.247 nan 4.420 nan 0.000 0.272 79 P C 0.500 177.785 177.300 -0.025 0.000 1.223 79 P CA -0.495 62.596 63.100 -0.016 0.000 0.784 79 P CB 0.620 32.306 31.700 -0.023 0.000 0.923 80 C N 1.151 120.436 119.300 -0.025 0.000 2.476 80 C HA 0.048 4.509 4.460 0.001 0.000 0.278 80 C C 0.949 175.903 174.990 -0.060 0.000 1.274 80 C CA 0.710 59.706 59.018 -0.037 0.000 1.713 80 C CB -0.757 26.967 27.740 -0.026 0.000 2.039 80 C HN 0.458 nan 8.230 nan 0.000 0.484 81 R N 0.579 121.033 120.500 -0.076 0.000 2.513 81 R HA 0.291 4.631 4.340 0.001 0.000 0.301 81 R C -0.133 176.094 176.300 -0.122 0.000 0.968 81 R CA -0.161 55.861 56.100 -0.130 0.000 0.872 81 R CB 1.069 31.240 30.300 -0.215 0.000 1.177 81 R HN 0.389 nan 8.270 nan 0.000 0.444 82 K N 0.470 120.800 120.400 -0.117 0.000 2.373 82 K HA 0.013 4.333 4.320 0.001 0.000 0.200 82 K C 0.488 177.025 176.600 -0.106 0.000 1.054 82 K CA 0.266 56.499 56.287 -0.090 0.000 1.065 82 K CB 0.693 33.155 32.500 -0.063 0.000 0.886 82 K HN 0.496 nan 8.250 nan 0.000 0.546 83 D N 0.585 120.891 120.400 -0.157 0.000 2.350 83 D HA -0.036 4.604 4.640 0.001 0.000 0.213 83 D C 0.637 176.803 176.300 -0.223 0.000 1.031 83 D CA 0.177 54.081 54.000 -0.161 0.000 0.861 83 D CB 0.184 40.886 40.800 -0.164 0.000 0.926 83 D HN 0.015 nan 8.370 nan 0.000 0.520 84 V N -2.703 117.018 119.914 -0.322 0.000 3.159 84 V HA 0.512 4.632 4.120 0.001 0.000 0.308 84 V C -0.855 175.117 176.094 -0.203 0.000 1.190 84 V CA -1.538 60.532 62.300 -0.384 0.000 1.037 84 V CB 2.057 33.218 31.823 -1.104 0.000 1.060 84 V HN -0.031 nan 8.190 nan 0.000 0.437 85 L N 3.167 124.388 121.223 -0.003 0.000 2.361 85 L HA 0.535 4.875 4.340 0.001 0.000 0.278 85 L C 0.896 177.883 176.870 0.194 0.000 1.113 85 L CA 0.762 55.666 54.840 0.106 0.000 0.849 85 L CB 1.463 43.641 42.059 0.197 0.000 1.155 85 L HN 0.902 nan 8.230 nan 0.000 0.452 86 V N 3.477 123.466 119.914 0.125 0.000 3.578 86 V HA 0.391 4.511 4.120 0.001 0.000 0.290 86 V C 0.185 176.352 176.094 0.121 0.000 1.376 86 V CA 0.168 62.585 62.300 0.195 0.000 1.083 86 V CB 0.301 32.202 31.823 0.130 0.000 0.911 86 V HN 0.479 nan 8.190 nan 0.000 0.433 87 V N 1.320 121.272 119.914 0.064 0.000 2.851 87 V HA 0.651 4.772 4.120 0.001 0.000 0.307 87 V C 0.180 176.227 176.094 -0.079 0.000 1.129 87 V CA 0.463 62.753 62.300 -0.016 0.000 0.932 87 V CB 2.426 34.242 31.823 -0.013 0.000 1.024 87 V HN 0.665 nan 8.190 nan 0.000 0.426 88 T N 4.277 118.677 114.554 -0.256 0.000 2.816 88 T HA 0.449 4.800 4.350 0.001 0.000 0.282 88 T C -1.603 172.843 174.700 -0.424 0.000 0.993 88 T CA -1.036 60.773 62.100 -0.485 0.000 0.994 88 T CB 1.295 69.358 68.868 -1.342 0.000 1.025 88 T HN 0.604 nan 8.240 nan 0.000 0.529 89 P HA 0.032 nan 4.420 nan 0.000 0.234 89 P C 0.447 177.813 177.300 0.110 0.000 1.167 89 P CA 0.744 63.829 63.100 -0.026 0.000 0.763 89 P CB -0.318 31.444 31.700 0.104 0.000 0.835 90 W N -1.043 120.319 121.300 0.103 0.000 3.067 90 W HA 0.538 5.199 4.660 0.000 0.000 0.417 90 W C 0.087 176.656 176.519 0.084 0.000 1.029 90 W CA -0.705 56.689 57.345 0.082 0.000 1.992 90 W CB -1.005 28.503 29.460 0.080 0.000 1.122 90 W HN -0.341 nan 8.180 nan 0.000 0.681 91 L N 0.668 121.854 121.223 -0.061 0.000 3.717 91 L HA -0.247 4.093 4.340 0.001 0.000 0.411 91 L C 0.461 177.309 176.870 -0.036 0.000 1.233 91 L CA 0.603 55.423 54.840 -0.034 0.000 0.917 91 L CB -2.149 39.942 42.059 0.054 0.000 1.902 91 L HN 0.405 nan 8.230 nan 0.000 0.894 92 A N -0.452 122.252 122.820 -0.193 0.000 2.292 92 A HA 0.796 5.117 4.320 0.001 0.000 0.319 92 A C -2.219 175.316 177.584 -0.082 0.000 1.206 92 A CA -1.465 50.537 52.037 -0.058 0.000 0.835 92 A CB 0.752 19.780 19.000 0.047 0.000 1.164 92 A HN 0.013 nan 8.150 nan 0.000 0.505 93 P HA 0.227 nan 4.420 nan 0.000 0.268 93 P C -0.771 176.506 177.300 -0.038 0.000 1.205 93 P CA 0.299 63.393 63.100 -0.011 0.000 0.771 93 P CB 0.470 32.173 31.700 0.004 0.000 0.858 94 I N 2.626 123.196 120.570 0.000 0.000 2.330 94 I HA 0.163 4.334 4.170 0.001 0.000 0.289 94 I C -0.211 175.889 176.117 -0.028 0.000 1.001 94 I CA -1.032 60.231 61.300 -0.061 0.000 1.193 94 I CB 1.430 39.455 38.000 0.040 0.000 1.345 94 I HN -0.032 nan 8.210 nan 0.000 0.461 95 V N 6.396 126.185 119.914 -0.209 0.000 2.415 95 V HA 0.111 4.232 4.120 0.001 0.000 0.267 95 V C -0.616 175.438 176.094 -0.067 0.000 1.042 95 V CA -0.063 62.177 62.300 -0.100 0.000 1.000 95 V CB -0.551 31.094 31.823 -0.296 0.000 1.015 95 V HN 0.576 nan 8.190 nan 0.000 0.478 96 W N 1.962 123.382 121.300 0.200 0.000 2.882 96 W HA 0.578 5.239 4.660 0.001 0.000 0.345 96 W C 0.071 176.687 176.519 0.161 0.000 1.125 96 W CA -0.999 56.441 57.345 0.158 0.000 1.167 96 W CB 1.173 30.662 29.460 0.048 0.000 1.431 96 W HN 0.427 nan 8.180 nan 0.000 0.543 97 E N 0.612 121.007 120.200 0.325 0.000 2.414 97 E HA 0.384 4.734 4.350 0.001 0.000 0.263 97 E C 1.026 177.595 176.600 -0.053 0.000 1.000 97 E CA 1.890 58.308 56.400 0.031 0.000 0.914 97 E CB 0.505 30.218 29.700 0.022 0.000 0.948 97 E HN 0.691 nan 8.360 nan 0.000 0.444 98 G N 2.781 111.423 108.800 -0.264 0.000 2.213 98 G HA2 -0.314 3.646 3.960 0.001 0.000 0.226 98 G HA3 -0.314 3.646 3.960 0.001 0.000 0.226 98 G C 0.950 175.768 174.900 -0.136 0.000 0.992 98 G CA 0.733 45.722 45.100 -0.184 0.000 0.632 98 G HN 0.836 nan 8.290 nan 0.000 0.511 99 T N -1.292 113.218 114.554 -0.074 0.000 3.065 99 T HA 0.564 4.914 4.350 0.001 0.000 0.252 99 T C 0.643 175.417 174.700 0.122 0.000 1.099 99 T CA 0.934 63.079 62.100 0.075 0.000 1.063 99 T CB -0.144 68.865 68.868 0.234 0.000 0.948 99 T HN 1.376 nan 8.240 nan 0.000 0.506 100 F N -0.162 119.795 119.950 0.011 0.000 2.576 100 F HA 0.698 5.225 4.527 0.001 0.000 0.313 100 F C -0.900 174.870 175.800 -0.049 0.000 1.078 100 F CA -1.918 56.071 58.000 -0.019 0.000 0.921 100 F CB 1.088 40.081 39.000 -0.012 0.000 1.232 100 F HN -0.206 nan 8.300 nan 0.000 0.459 101 N N 3.035 121.792 118.700 0.094 0.000 2.485 101 N HA 0.144 4.884 4.740 0.001 0.000 0.243 101 N C 0.373 175.950 175.510 0.111 0.000 0.987 101 N CA -0.281 52.757 53.050 -0.020 0.000 0.940 101 N CB 1.224 39.610 38.487 -0.168 0.000 1.122 101 N HN 0.932 nan 8.380 nan 0.000 0.509 102 I N 3.267 123.938 120.570 0.169 0.000 2.567 102 I HA -0.165 4.006 4.170 0.001 0.000 0.257 102 I C 1.242 177.413 176.117 0.091 0.000 1.184 102 I CA 1.220 62.633 61.300 0.189 0.000 1.451 102 I CB 0.048 38.118 38.000 0.116 0.000 1.089 102 I HN 0.491 nan 8.210 nan 0.000 0.441 103 D N 0.289 120.711 120.400 0.037 0.000 2.117 103 D HA -0.128 4.512 4.640 0.001 0.000 0.198 103 D C 2.321 178.641 176.300 0.033 0.000 0.982 103 D CA 1.530 55.551 54.000 0.035 0.000 0.828 103 D CB -0.102 40.714 40.800 0.026 0.000 0.967 103 D HN 0.388 nan 8.370 nan 0.000 0.464 104 I N 0.735 121.289 120.570 -0.026 0.000 2.202 104 I HA -0.215 3.956 4.170 0.001 0.000 0.242 104 I C 2.470 178.617 176.117 0.051 0.000 1.091 104 I CA 0.670 61.951 61.300 -0.032 0.000 1.368 104 I CB -0.182 37.728 38.000 -0.149 0.000 1.058 104 I HN -0.053 nan 8.210 nan 0.000 0.410 105 L N 0.422 121.699 121.223 0.089 0.000 2.046 105 L HA -0.210 4.130 4.340 0.001 0.000 0.208 105 L C 2.332 179.364 176.870 0.271 0.000 1.077 105 L CA 1.191 56.140 54.840 0.181 0.000 0.747 105 L CB -0.791 41.343 42.059 0.124 0.000 0.896 105 L HN 0.317 nan 8.230 nan 0.000 0.432 106 N N -0.230 118.593 118.700 0.206 0.000 2.166 106 N HA -0.177 4.563 4.740 0.001 0.000 0.186 106 N C 1.802 177.464 175.510 0.255 0.000 1.019 106 N CA 1.053 54.275 53.050 0.286 0.000 0.856 106 N CB -0.121 38.491 38.487 0.209 0.000 0.993 106 N HN 0.313 nan 8.380 nan 0.000 0.426 107 E N 1.294 121.583 120.200 0.150 0.000 2.051 107 E HA -0.159 4.191 4.350 0.001 0.000 0.192 107 E C 1.946 178.601 176.600 0.093 0.000 0.991 107 E CA 0.918 57.378 56.400 0.100 0.000 0.799 107 E CB -0.218 29.524 29.700 0.069 0.000 0.748 107 E HN 0.521 nan 8.360 nan 0.000 0.449 108 Q N -0.595 119.249 119.800 0.073 0.000 2.061 108 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 108 Q C 2.128 178.065 176.000 -0.104 0.000 0.984 108 Q CA 1.468 57.241 55.803 -0.050 0.000 0.846 108 Q CB -0.242 28.410 28.738 -0.143 0.000 0.902 108 Q HN 0.246 nan 8.270 nan 0.000 0.421 109 F N -0.052 119.935 119.950 0.062 0.000 2.367 109 F HA -0.034 4.493 4.527 0.000 0.000 0.298 109 F C 2.368 178.262 175.800 0.156 0.000 1.094 109 F CA 0.527 58.574 58.000 0.078 0.000 1.409 109 F CB 0.132 39.108 39.000 -0.040 0.000 1.064 109 F HN -0.084 nan 8.300 nan 0.000 0.528 110 R N 0.366 121.061 120.500 0.325 0.000 2.090 110 R HA -0.000 4.340 4.340 0.001 0.000 0.228 110 R C 2.176 178.537 176.300 0.101 0.000 1.110 110 R CA 0.816 57.024 56.100 0.179 0.000 0.973 110 R CB -1.039 29.290 30.300 0.049 0.000 0.869 110 R HN 0.339 nan 8.270 nan 0.000 0.440 111 L N 0.965 122.232 121.223 0.073 0.000 2.265 111 L HA -0.140 4.200 4.340 0.001 0.000 0.215 111 L C 1.775 178.665 176.870 0.034 0.000 1.117 111 L CA 1.019 55.881 54.840 0.036 0.000 0.782 111 L CB -0.186 41.882 42.059 0.015 0.000 0.914 111 L HN 0.066 nan 8.230 nan 0.000 0.441 112 Q N -0.263 119.566 119.800 0.049 0.000 2.319 112 Q HA 0.045 4.385 4.340 0.001 0.000 0.202 112 Q C -0.087 175.968 176.000 0.092 0.000 0.896 112 Q CA -0.014 55.819 55.803 0.050 0.000 0.942 112 Q CB 0.201 28.955 28.738 0.026 0.000 1.083 112 Q HN 0.396 nan 8.270 nan 0.000 0.510 113 N N 0.693 119.457 118.700 0.107 0.000 2.725 113 N HA -0.133 4.607 4.740 0.001 0.000 0.251 113 N C -1.009 174.591 175.510 0.149 0.000 1.031 113 N CA 0.973 54.088 53.050 0.108 0.000 0.720 113 N CB -1.595 36.934 38.487 0.071 0.000 0.930 113 N HN 0.085 nan 8.380 nan 0.000 0.543 114 T N 0.537 115.226 114.554 0.225 0.000 2.902 114 T HA 0.205 4.555 4.350 0.001 0.000 0.301 114 T C 0.706 175.535 174.700 0.215 0.000 1.012 114 T CA 0.232 62.495 62.100 0.272 0.000 1.151 114 T CB 0.576 69.688 68.868 0.406 0.000 0.946 114 T HN 0.111 nan 8.240 nan 0.000 0.542 115 T N 4.334 119.008 114.554 0.200 0.000 2.770 115 T HA 0.532 4.882 4.350 0.001 0.000 0.283 115 T C -0.111 174.703 174.700 0.190 0.000 0.988 115 T CA -0.534 61.665 62.100 0.165 0.000 0.957 115 T CB 0.461 69.423 68.868 0.157 0.000 0.930 115 T HN 0.301 nan 8.240 nan 0.000 0.443 116 I N 2.644 123.295 120.570 0.136 0.000 2.354 116 I HA 0.534 4.705 4.170 0.001 0.000 0.292 116 I C 0.885 177.115 176.117 0.189 0.000 0.989 116 I CA -0.301 61.089 61.300 0.150 0.000 1.188 116 I CB 1.522 39.527 38.000 0.009 0.000 1.342 116 I HN 0.692 nan 8.210 nan 0.000 0.457 117 G N 5.863 114.793 108.800 0.217 0.000 2.332 117 G HA2 0.598 4.558 3.960 0.001 0.000 0.310 117 G HA3 0.598 4.558 3.960 0.001 0.000 0.310 117 G C -1.345 173.680 174.900 0.210 0.000 1.123 117 G CA -0.372 44.895 45.100 0.278 0.000 0.873 117 G HN 0.450 nan 8.290 nan 0.000 0.460 118 L N 2.823 124.179 121.223 0.222 0.000 2.319 118 L HA 0.644 4.984 4.340 0.001 0.000 0.281 118 L C 0.468 177.490 176.870 0.253 0.000 1.005 118 L CA -0.543 54.373 54.840 0.127 0.000 0.828 118 L CB 1.738 43.751 42.059 -0.078 0.000 1.227 118 L HN 0.599 nan 8.230 nan 0.000 0.415 119 T N 2.820 117.473 114.554 0.166 0.000 2.824 119 T HA 0.818 5.168 4.350 0.001 0.000 0.280 119 T C -0.341 174.468 174.700 0.181 0.000 0.995 119 T CA -0.415 61.832 62.100 0.245 0.000 1.009 119 T CB 1.466 70.453 68.868 0.199 0.000 0.955 119 T HN 0.812 nan 8.240 nan 0.000 0.452 120 V N -0.098 119.925 119.914 0.182 0.000 2.971 120 V HA 0.830 4.950 4.120 0.001 0.000 0.309 120 V C -1.579 174.575 176.094 0.100 0.000 1.130 120 V CA -1.399 60.951 62.300 0.085 0.000 0.964 120 V CB 1.533 33.214 31.823 -0.237 0.000 1.029 120 V HN 0.812 nan 8.190 nan 0.000 0.427 121 F N 2.075 122.017 119.950 -0.013 0.000 2.458 121 F HA 0.891 5.418 4.527 0.001 0.000 0.336 121 F C 0.572 176.361 175.800 -0.019 0.000 1.114 121 F CA -0.398 57.614 58.000 0.021 0.000 0.987 121 F CB 2.251 41.216 39.000 -0.059 0.000 1.130 121 F HN 0.932 nan 8.300 nan 0.000 0.458 122 A N 4.736 127.644 122.820 0.146 0.000 2.815 122 A HA 0.726 5.047 4.320 0.001 0.000 0.318 122 A C -1.196 176.471 177.584 0.139 0.000 1.186 122 A CA -0.317 51.808 52.037 0.147 0.000 0.754 122 A CB -0.258 18.807 19.000 0.109 0.000 1.151 122 A HN 0.515 nan 8.150 nan 0.000 0.452 123 I N 1.707 122.358 120.570 0.134 0.000 2.525 123 I HA 0.497 4.668 4.170 0.001 0.000 0.301 123 I C 0.703 176.913 176.117 0.155 0.000 0.992 123 I CA 0.129 61.494 61.300 0.109 0.000 1.162 123 I CB 1.494 39.534 38.000 0.067 0.000 1.332 123 I HN 0.886 nan 8.210 nan 0.000 0.458 124 K N 3.128 123.604 120.400 0.126 0.000 1.844 124 K HA -0.258 4.063 4.320 0.001 0.000 0.160 124 K C 0.995 177.699 176.600 0.172 0.000 1.448 124 K CA 1.602 57.971 56.287 0.138 0.000 0.446 124 K CB -0.858 31.730 32.500 0.148 0.000 0.635 124 K HN 0.675 nan 8.250 nan 0.000 0.848 125 K N 1.238 121.759 120.400 0.202 0.000 2.442 125 K HA -0.126 4.194 4.320 0.001 0.000 0.198 125 K C 1.756 178.441 176.600 0.143 0.000 1.044 125 K CA 1.877 58.240 56.287 0.127 0.000 0.948 125 K CB -0.262 32.280 32.500 0.071 0.000 0.762 125 K HN 0.487 nan 8.250 nan 0.000 0.472 126 Y N 2.051 122.452 120.300 0.168 0.000 2.616 126 Y HA -0.084 4.466 4.550 0.000 0.000 0.296 126 Y C 2.282 178.328 175.900 0.243 0.000 1.154 126 Y CA 0.477 58.770 58.100 0.323 0.000 1.325 126 Y CB -0.443 38.146 38.460 0.215 0.000 1.007 126 Y HN 0.003 nan 8.280 nan 0.000 0.542 127 V N -2.806 117.241 119.914 0.222 0.000 2.913 127 V HA -0.159 3.961 4.120 0.001 0.000 0.260 127 V C 2.188 178.313 176.094 0.052 0.000 1.098 127 V CA 1.399 63.772 62.300 0.122 0.000 1.121 127 V CB -1.281 30.584 31.823 0.069 0.000 0.714 127 V HN 0.271 nan 8.190 nan 0.000 0.487 128 A N -0.200 122.593 122.820 -0.045 0.000 2.121 128 A HA 0.093 4.413 4.320 0.001 0.000 0.218 128 A C 1.802 179.223 177.584 -0.272 0.000 1.154 128 A CA 1.454 53.362 52.037 -0.215 0.000 0.679 128 A CB -0.809 17.958 19.000 -0.388 0.000 0.795 128 A HN 0.607 nan 8.150 nan 0.000 0.458 129 F N -0.680 119.261 119.950 -0.015 0.000 2.743 129 F HA 0.176 4.703 4.527 0.000 0.000 0.297 129 F C 1.759 177.602 175.800 0.072 0.000 1.131 129 F CA 0.114 58.121 58.000 0.012 0.000 1.426 129 F CB -0.172 38.825 39.000 -0.005 0.000 1.116 129 F HN 0.089 nan 8.300 nan 0.000 0.583 130 L N 0.292 121.633 121.223 0.197 0.000 2.042 130 L HA -0.269 4.071 4.340 0.001 0.000 0.210 130 L C 2.630 179.602 176.870 0.171 0.000 1.076 130 L CA 1.563 56.502 54.840 0.165 0.000 0.749 130 L CB -0.555 41.552 42.059 0.079 0.000 0.893 130 L HN 0.109 nan 8.230 nan 0.000 0.432 131 K N 0.296 120.756 120.400 0.100 0.000 2.009 131 K HA -0.259 4.062 4.320 0.001 0.000 0.210 131 K C 2.174 178.837 176.600 0.105 0.000 1.049 131 K CA 1.764 58.093 56.287 0.070 0.000 0.929 131 K CB -0.209 32.308 32.500 0.029 0.000 0.714 131 K HN 0.072 nan 8.250 nan 0.000 0.440 132 L N 0.751 122.055 121.223 0.135 0.000 2.083 132 L HA -0.095 4.246 4.340 0.001 0.000 0.209 132 L C 2.063 179.063 176.870 0.217 0.000 1.083 132 L CA 1.481 56.412 54.840 0.152 0.000 0.752 132 L CB -0.644 41.506 42.059 0.151 0.000 0.899 132 L HN 0.268 nan 8.230 nan 0.000 0.433 133 F N -0.347 119.689 119.950 0.143 0.000 2.069 133 F HA -0.250 4.277 4.527 0.000 0.000 0.298 133 F C 2.061 177.971 175.800 0.183 0.000 1.113 133 F CA 2.040 60.160 58.000 0.199 0.000 1.214 133 F CB -0.288 38.816 39.000 0.172 0.000 0.978 133 F HN 0.031 nan 8.300 nan 0.000 0.474 134 L N -0.016 121.328 121.223 0.201 0.000 2.056 134 L HA -0.178 4.163 4.340 0.001 0.000 0.207 134 L C 2.394 179.211 176.870 -0.088 0.000 1.078 134 L CA 1.583 56.382 54.840 -0.069 0.000 0.749 134 L CB -0.837 41.147 42.059 -0.126 0.000 0.901 134 L HN 0.189 nan 8.230 nan 0.000 0.433 135 E N -0.179 120.017 120.200 -0.006 0.000 2.077 135 E HA -0.214 4.136 4.350 0.001 0.000 0.193 135 E C 2.161 178.770 176.600 0.015 0.000 0.989 135 E CA 1.947 58.348 56.400 0.001 0.000 0.800 135 E CB -0.157 29.560 29.700 0.028 0.000 0.746 135 E HN 0.606 nan 8.360 nan 0.000 0.452 136 T N -1.030 113.568 114.554 0.073 0.000 2.904 136 T HA 0.072 4.423 4.350 0.001 0.000 0.267 136 T C 2.077 176.820 174.700 0.072 0.000 1.059 136 T CA 0.777 62.978 62.100 0.168 0.000 1.137 136 T CB -0.059 68.996 68.868 0.311 0.000 0.879 136 T HN 0.141 nan 8.240 nan 0.000 0.467 137 A N 1.939 124.682 122.820 -0.129 0.000 1.933 137 A HA -0.071 4.249 4.320 0.001 0.000 0.218 137 A C 2.425 179.896 177.584 -0.188 0.000 1.175 137 A CA 1.280 53.005 52.037 -0.519 0.000 0.628 137 A CB -0.540 18.185 19.000 -0.458 0.000 0.814 137 A HN 0.414 nan 8.150 nan 0.000 0.444 138 E N 0.158 120.324 120.200 -0.056 0.000 2.204 138 E HA -0.145 4.205 4.350 0.001 0.000 0.195 138 E C 1.738 178.283 176.600 -0.092 0.000 0.990 138 E CA 1.156 57.548 56.400 -0.013 0.000 0.821 138 E CB -0.157 29.540 29.700 -0.005 0.000 0.750 138 E HN 0.684 nan 8.360 nan 0.000 0.477 139 K N -0.942 119.358 120.400 -0.166 0.000 2.284 139 K HA 0.022 4.342 4.320 0.001 0.000 0.198 139 K C 1.153 177.436 176.600 -0.527 0.000 1.048 139 K CA 0.631 56.708 56.287 -0.350 0.000 0.987 139 K CB 0.211 32.434 32.500 -0.461 0.000 0.800 139 K HN 0.206 nan 8.250 nan 0.000 0.486 140 H N -2.308 116.710 119.070 -0.087 0.000 3.440 140 H HA 0.144 4.701 4.556 0.001 0.000 0.259 140 H C -0.768 174.416 175.328 -0.241 0.000 1.120 140 H CA -0.514 55.476 56.048 -0.097 0.000 1.191 140 H CB 0.600 30.379 29.762 0.029 0.000 1.537 140 H HN -0.066 nan 8.280 nan 0.000 0.547 141 F N 2.945 122.607 119.950 -0.480 0.000 2.371 141 F HA 0.227 4.754 4.527 0.000 0.000 0.363 141 F C 0.217 175.810 175.800 -0.346 0.000 1.122 141 F CA -0.969 56.687 58.000 -0.573 0.000 1.129 141 F CB 0.465 38.901 39.000 -0.940 0.000 1.173 141 F HN 0.055 nan 8.300 nan 0.000 0.489 142 M N 4.795 123.888 119.600 -0.845 0.000 2.393 142 M HA -0.188 4.292 4.480 0.001 0.000 0.201 142 M C -0.487 175.693 176.300 -0.200 0.000 0.403 142 M CA 0.351 55.276 55.300 -0.625 0.000 0.471 142 M CB -2.890 29.175 32.600 -0.891 0.000 1.669 142 M HN 0.161 nan 8.290 nan 0.000 0.864 143 V N 0.423 120.258 119.914 -0.132 0.000 2.540 143 V HA 0.364 4.484 4.120 0.001 0.000 0.297 143 V C 1.698 177.781 176.094 -0.018 0.000 1.024 143 V CA 1.556 63.823 62.300 -0.055 0.000 1.105 143 V CB 0.706 32.504 31.823 -0.042 0.000 0.938 143 V HN 0.944 nan 8.190 nan 0.000 0.482 144 G N 3.766 112.521 108.800 -0.074 0.000 2.238 144 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 144 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 144 G C -0.048 174.646 174.900 -0.342 0.000 0.996 144 G CA 0.108 45.095 45.100 -0.189 0.000 0.632 144 G HN 0.788 nan 8.290 nan 0.000 0.503 145 H N 0.043 119.060 119.070 -0.090 0.000 2.615 145 H HA 0.750 5.306 4.556 0.000 0.000 0.346 145 H C 0.598 175.881 175.328 -0.076 0.000 1.200 145 H CA -0.732 55.269 56.048 -0.079 0.000 1.264 145 H CB 0.661 30.349 29.762 -0.123 0.000 1.699 145 H HN 0.180 nan 8.280 nan 0.000 0.567 146 R N 0.965 121.518 120.500 0.088 0.000 2.401 146 R HA 0.328 4.668 4.340 0.001 0.000 0.299 146 R C -1.004 175.308 176.300 0.020 0.000 1.064 146 R CA -0.227 55.896 56.100 0.038 0.000 1.000 146 R CB 0.409 30.745 30.300 0.060 0.000 0.973 146 R HN 0.197 nan 8.270 nan 0.000 0.438 147 V N 3.111 123.003 119.914 -0.037 0.000 2.656 147 V HA 0.220 4.340 4.120 0.001 0.000 0.307 147 V C -0.725 175.297 176.094 -0.119 0.000 1.051 147 V CA -0.766 61.477 62.300 -0.095 0.000 0.893 147 V CB 1.820 33.508 31.823 -0.225 0.000 0.999 147 V HN 0.782 nan 8.190 nan 0.000 0.426 148 H N 3.741 122.699 119.070 -0.185 0.000 2.800 148 H HA 0.530 5.086 4.556 0.000 0.000 0.322 148 H C -1.419 173.727 175.328 -0.304 0.000 0.979 148 H CA -0.591 55.317 56.048 -0.234 0.000 1.277 148 H CB 0.854 30.528 29.762 -0.147 0.000 1.484 148 H HN 0.627 nan 8.280 nan 0.000 0.512 149 Y N 3.824 124.158 120.300 0.057 0.000 2.304 149 Y HA 0.145 4.695 4.550 0.000 0.000 0.328 149 Y C -0.646 175.155 175.900 -0.166 0.000 1.123 149 Y CA -0.298 57.816 58.100 0.023 0.000 1.218 149 Y CB 0.644 39.132 38.460 0.047 0.000 1.207 149 Y HN 0.561 nan 8.280 nan 0.000 0.495 150 Y N 1.526 121.961 120.300 0.225 0.000 2.376 150 Y HA 0.474 5.024 4.550 0.000 0.000 0.326 150 Y C -0.763 175.083 175.900 -0.091 0.000 0.970 150 Y CA -1.096 57.007 58.100 0.005 0.000 1.248 150 Y CB 1.238 39.740 38.460 0.070 0.000 1.117 150 Y HN 0.243 nan 8.280 nan 0.000 0.476 151 V N 5.254 125.106 119.914 -0.103 0.000 2.333 151 V HA 0.288 4.408 4.120 0.001 0.000 0.274 151 V C -0.562 175.338 176.094 -0.324 0.000 1.028 151 V CA -0.814 61.409 62.300 -0.128 0.000 0.851 151 V CB 0.008 31.786 31.823 -0.076 0.000 1.000 151 V HN 0.467 nan 8.190 nan 0.000 0.456 152 F N 3.328 123.076 119.950 -0.337 0.000 2.411 152 F HA 0.631 5.159 4.527 0.001 0.000 0.355 152 F C 0.641 176.282 175.800 -0.266 0.000 1.117 152 F CA 0.068 57.811 58.000 -0.430 0.000 1.139 152 F CB 1.696 40.123 39.000 -0.955 0.000 1.120 152 F HN 0.460 nan 8.300 nan 0.000 0.493 153 T N 1.115 115.642 114.554 -0.046 0.000 2.868 153 T HA 0.234 4.584 4.350 0.001 0.000 0.306 153 T C -0.072 174.616 174.700 -0.021 0.000 1.224 153 T CA -0.739 61.358 62.100 -0.006 0.000 1.012 153 T CB 1.267 70.128 68.868 -0.011 0.000 1.221 153 T HN 0.617 nan 8.240 nan 0.000 0.499 154 D N 1.332 121.739 120.400 0.013 0.000 2.349 154 D HA 0.092 4.733 4.640 0.001 0.000 0.214 154 D C 0.286 176.596 176.300 0.016 0.000 1.063 154 D CA 0.176 54.182 54.000 0.011 0.000 0.847 154 D CB 0.319 41.140 40.800 0.035 0.000 0.933 154 D HN 0.557 nan 8.370 nan 0.000 0.513 155 Q N 0.335 120.143 119.800 0.013 0.000 3.075 155 Q HA 0.256 4.596 4.340 0.001 0.000 0.318 155 Q C -2.169 173.832 176.000 0.001 0.000 0.907 155 Q CA -1.577 54.235 55.803 0.014 0.000 0.882 155 Q CB 2.051 30.804 28.738 0.024 0.000 1.386 155 Q HN -0.040 nan 8.270 nan 0.000 0.408 156 P HA -0.257 nan 4.420 nan 0.000 0.216 156 P C 1.012 178.305 177.300 -0.012 0.000 1.157 156 P CA 1.517 64.605 63.100 -0.019 0.000 0.880 156 P CB 0.297 31.988 31.700 -0.015 0.000 0.791 157 A N -0.779 122.039 122.820 -0.003 0.000 2.216 157 A HA 0.086 4.406 4.320 0.001 0.000 0.214 157 A C 2.078 179.659 177.584 -0.004 0.000 1.160 157 A CA 1.461 53.496 52.037 -0.003 0.000 0.725 157 A CB -1.203 17.798 19.000 0.002 0.000 0.784 157 A HN 0.216 nan 8.150 nan 0.000 0.472 158 A N -0.680 122.139 122.820 -0.002 0.000 2.195 158 A HA 0.410 4.731 4.320 0.001 0.000 0.210 158 A C 0.775 178.357 177.584 -0.004 0.000 1.165 158 A CA 0.064 52.100 52.037 -0.001 0.000 0.806 158 A CB -0.216 18.788 19.000 0.007 0.000 0.847 158 A HN 0.212 nan 8.150 nan 0.000 0.482 159 V N 3.682 123.591 119.914 -0.008 0.000 2.529 159 V HA 0.125 4.245 4.120 0.001 0.000 0.292 159 V C -1.682 174.403 176.094 -0.015 0.000 1.028 159 V CA -1.157 61.136 62.300 -0.013 0.000 1.074 159 V CB 0.252 32.059 31.823 -0.026 0.000 0.958 159 V HN 0.436 nan 8.190 nan 0.000 0.481 160 P HA 0.154 nan 4.420 nan 0.000 0.272 160 P C -0.576 176.710 177.300 -0.024 0.000 1.223 160 P CA -0.710 62.381 63.100 -0.015 0.000 0.784 160 P CB 0.698 32.394 31.700 -0.008 0.000 0.923 161 R N 2.471 122.958 120.500 -0.022 0.000 2.419 161 R HA 0.304 4.645 4.340 0.001 0.000 0.305 161 R C -0.994 175.290 176.300 -0.027 0.000 1.242 161 R CA -0.253 55.832 56.100 -0.025 0.000 1.105 161 R CB -1.155 29.134 30.300 -0.019 0.000 1.116 161 R HN 0.200 nan 8.270 nan 0.000 0.523 162 V N 4.233 124.123 119.914 -0.040 0.000 2.427 162 V HA 0.319 4.439 4.120 0.001 0.000 0.286 162 V C 0.167 176.237 176.094 -0.040 0.000 1.034 162 V CA -0.668 61.605 62.300 -0.044 0.000 0.893 162 V CB 1.883 33.663 31.823 -0.072 0.000 0.982 162 V HN 0.745 nan 8.190 nan 0.000 0.452 163 T N 6.915 121.453 114.554 -0.027 0.000 2.814 163 T HA 0.480 4.830 4.350 0.001 0.000 0.297 163 T C -0.145 174.547 174.700 -0.012 0.000 0.956 163 T CA -0.014 62.075 62.100 -0.018 0.000 1.123 163 T CB 0.069 68.929 68.868 -0.014 0.000 0.902 163 T HN 0.344 nan 8.240 nan 0.000 0.528 164 L N 2.307 123.530 121.223 -0.000 0.000 2.331 164 L HA 0.648 4.989 4.340 0.001 0.000 0.275 164 L C 1.212 178.093 176.870 0.017 0.000 1.022 164 L CA -1.231 53.625 54.840 0.028 0.000 0.812 164 L CB 1.230 43.325 42.059 0.060 0.000 1.257 164 L HN 0.709 nan 8.230 nan 0.000 0.435 165 G N 0.088 108.902 108.800 0.023 0.000 2.634 165 G HA2 0.210 4.171 3.960 0.001 0.000 0.255 165 G HA3 0.210 4.171 3.960 0.001 0.000 0.255 165 G C -0.065 174.834 174.900 -0.002 0.000 1.205 165 G CA -0.231 44.870 45.100 0.003 0.000 0.884 165 G HN 0.520 nan 8.290 nan 0.000 0.549 166 T N -1.164 113.382 114.554 -0.013 0.000 2.932 166 T HA 0.393 4.744 4.350 0.001 0.000 0.312 166 T C 1.616 176.303 174.700 -0.022 0.000 1.071 166 T CA 1.713 63.803 62.100 -0.018 0.000 1.128 166 T CB 0.031 68.887 68.868 -0.020 0.000 0.984 166 T HN 2.038 nan 8.240 nan 0.000 0.549 167 G N 3.685 112.469 108.800 -0.026 0.000 2.148 167 G HA2 -0.225 3.735 3.960 0.001 0.000 0.254 167 G HA3 -0.225 3.735 3.960 0.001 0.000 0.254 167 G C 0.071 174.948 174.900 -0.037 0.000 0.981 167 G CA 0.393 45.475 45.100 -0.030 0.000 0.670 167 G HN 0.858 nan 8.290 nan 0.000 0.528 168 R N 0.037 120.518 120.500 -0.032 0.000 2.599 168 R HA 0.640 4.981 4.340 0.001 0.000 0.295 168 R C 0.063 176.344 176.300 -0.031 0.000 0.963 168 R CA -0.652 55.430 56.100 -0.030 0.000 0.883 168 R CB 1.504 31.824 30.300 0.033 0.000 1.171 168 R HN 0.577 nan 8.270 nan 0.000 0.450 169 Q N 2.403 122.150 119.800 -0.088 0.000 2.495 169 Q HA 0.656 4.996 4.340 0.001 0.000 0.287 169 Q C -1.537 174.444 176.000 -0.031 0.000 1.078 169 Q CA -1.097 54.623 55.803 -0.138 0.000 0.793 169 Q CB 2.492 31.012 28.738 -0.365 0.000 1.459 169 Q HN 0.517 nan 8.270 nan 0.000 0.422 170 L N 0.826 122.037 121.223 -0.019 0.000 2.410 170 L HA 0.670 5.010 4.340 0.001 0.000 0.270 170 L C -1.508 175.352 176.870 -0.017 0.000 0.983 170 L CA -0.351 54.527 54.840 0.062 0.000 0.822 170 L CB 2.531 44.617 42.059 0.044 0.000 1.285 170 L HN 0.826 nan 8.230 nan 0.000 0.409 171 S N 3.053 118.746 115.700 -0.011 0.000 2.482 171 S HA 0.614 5.084 4.470 0.001 0.000 0.303 171 S C -0.787 173.758 174.600 -0.093 0.000 1.091 171 S CA -0.522 57.660 58.200 -0.028 0.000 1.057 171 S CB 1.999 65.219 63.200 0.033 0.000 1.031 171 S HN 0.375 nan 8.310 nan 0.000 0.485 172 V N 4.656 124.510 119.914 -0.100 0.000 2.370 172 V HA 0.427 4.547 4.120 0.001 0.000 0.279 172 V C -0.815 175.160 176.094 -0.199 0.000 1.029 172 V CA -0.673 61.539 62.300 -0.146 0.000 0.870 172 V CB 1.067 32.835 31.823 -0.092 0.000 0.984 172 V HN 0.626 nan 8.190 nan 0.000 0.451 173 L N 4.366 125.378 121.223 -0.352 0.000 2.319 173 L HA 0.507 4.847 4.340 0.001 0.000 0.281 173 L C 0.186 176.860 176.870 -0.326 0.000 1.005 173 L CA -0.222 54.384 54.840 -0.391 0.000 0.828 173 L CB 1.308 42.922 42.059 -0.741 0.000 1.227 173 L HN 0.751 nan 8.230 nan 0.000 0.415 174 E N 2.603 122.620 120.200 -0.306 0.000 2.344 174 E HA 0.393 4.743 4.350 0.001 0.000 0.270 174 E C -0.448 175.752 176.600 -0.666 0.000 1.021 174 E CA -0.374 55.803 56.400 -0.372 0.000 0.887 174 E CB 1.315 30.864 29.700 -0.252 0.000 0.997 174 E HN 0.456 nan 8.360 nan 0.000 0.429 175 V N 1.040 120.741 119.914 -0.356 0.000 3.177 175 V HA 0.913 5.034 4.120 0.001 0.000 0.319 175 V C 0.727 176.739 176.094 -0.137 0.000 1.125 175 V CA 0.147 62.294 62.300 -0.255 0.000 1.029 175 V CB 1.388 33.209 31.823 -0.003 0.000 1.119 175 V HN 0.881 nan 8.190 nan 0.000 0.452 176 G N -1.157 107.637 108.800 -0.011 0.000 2.613 176 G HA2 0.444 4.404 3.960 0.001 0.000 0.199 176 G HA3 0.444 4.404 3.960 0.001 0.000 0.199 176 G C 0.243 175.221 174.900 0.129 0.000 0.991 176 G CA 0.933 46.078 45.100 0.076 0.000 0.756 176 G HN 2.082 nan 8.290 nan 0.000 0.515 177 A N -1.554 121.356 122.820 0.150 0.000 3.512 177 A HA 0.468 4.788 4.320 0.001 0.000 0.183 177 A C 0.364 178.082 177.584 0.224 0.000 1.313 177 A CA 0.868 53.020 52.037 0.192 0.000 1.279 177 A CB -0.657 18.484 19.000 0.235 0.000 0.987 177 A HN 1.615 nan 8.150 nan 0.000 0.455 197 E N 0.772 120.899 120.200 -0.122 0.000 2.371 197 E HA 0.037 4.387 4.350 0.001 0.000 0.194 197 E C 1.834 178.405 176.600 -0.049 0.000 1.012 197 E CA 0.797 57.149 56.400 -0.081 0.000 0.860 197 E CB 0.103 29.816 29.700 0.022 0.000 0.811 197 E HN 0.705 nan 8.360 nan 0.000 0.502 198 R N -0.353 120.112 120.500 -0.059 0.000 2.189 198 R HA -0.003 4.337 4.340 0.001 0.000 0.223 198 R C 1.982 178.259 176.300 -0.039 0.000 1.092 198 R CA 0.756 56.840 56.100 -0.027 0.000 0.989 198 R CB -0.265 30.021 30.300 -0.023 0.000 0.876 198 R HN -0.031 nan 8.270 nan 0.000 0.457 199 R N 0.360 120.785 120.500 -0.126 0.000 2.070 199 R HA -0.037 4.303 4.340 0.001 0.000 0.233 199 R C 1.623 177.882 176.300 -0.067 0.000 1.137 199 R CA 1.650 57.664 56.100 -0.143 0.000 0.945 199 R CB -0.677 29.447 30.300 -0.294 0.000 0.845 199 R HN 0.259 nan 8.270 nan 0.000 0.430 200 F N 0.247 120.140 119.950 -0.096 0.000 2.120 200 F HA -0.234 4.293 4.527 0.000 0.000 0.300 200 F C 2.073 177.841 175.800 -0.052 0.000 1.095 200 F CA 0.837 58.759 58.000 -0.129 0.000 1.249 200 F CB -0.250 38.643 39.000 -0.177 0.000 0.995 200 F HN 0.027 nan 8.300 nan 0.000 0.480 201 L N -0.241 121.073 121.223 0.152 0.000 2.127 201 L HA -0.234 4.106 4.340 0.001 0.000 0.211 201 L C 2.390 179.300 176.870 0.066 0.000 1.089 201 L CA 1.674 56.562 54.840 0.079 0.000 0.757 201 L CB -0.630 41.458 42.059 0.047 0.000 0.899 201 L HN 0.207 nan 8.230 nan 0.000 0.434 202 S N -2.305 113.438 115.700 0.071 0.000 2.535 202 S HA 0.056 4.527 4.470 0.001 0.000 0.214 202 S C 1.379 176.040 174.600 0.102 0.000 0.980 202 S CA -0.170 58.071 58.200 0.068 0.000 0.907 202 S CB 0.177 63.407 63.200 0.050 0.000 0.790 202 S HN 0.465 nan 8.310 nan 0.000 0.510 203 E N 0.781 121.070 120.200 0.148 0.000 2.372 203 E HA 0.220 4.571 4.350 0.001 0.000 0.201 203 E C 0.354 177.094 176.600 0.233 0.000 0.938 203 E CA 0.350 56.878 56.400 0.214 0.000 0.944 203 E CB 1.292 31.168 29.700 0.294 0.000 0.937 203 E HN 0.541 nan 8.360 nan 0.000 0.495 204 V N -1.801 118.231 119.914 0.198 0.000 3.130 204 V HA 0.356 4.476 4.120 0.001 0.000 0.310 204 V C -0.294 175.846 176.094 0.077 0.000 1.158 204 V CA -0.858 61.544 62.300 0.170 0.000 1.029 204 V CB 2.257 34.203 31.823 0.206 0.000 1.057 204 V HN -0.196 nan 8.190 nan 0.000 0.436 205 D N -0.333 120.102 120.400 0.058 0.000 2.324 205 D HA 0.183 4.823 4.640 0.001 0.000 0.212 205 D C -0.434 175.661 176.300 -0.342 0.000 0.984 205 D CA 1.594 55.522 54.000 -0.121 0.000 0.885 205 D CB 0.455 41.217 40.800 -0.064 0.000 0.996 205 D HN 0.646 nan 8.370 nan 0.000 0.505 206 Y N -0.226 120.107 120.300 0.055 0.000 2.545 206 Y HA 0.497 5.048 4.550 0.001 0.000 0.348 206 Y C -0.246 175.652 175.900 -0.003 0.000 1.002 206 Y CA -0.832 57.291 58.100 0.039 0.000 1.039 206 Y CB 2.222 40.719 38.460 0.063 0.000 1.271 206 Y HN -0.333 nan 8.280 nan 0.000 0.467 207 L N 2.891 124.178 121.223 0.107 0.000 2.362 207 L HA 0.715 5.055 4.340 0.001 0.000 0.275 207 L C -1.292 175.576 176.870 -0.004 0.000 0.998 207 L CA -1.057 53.745 54.840 -0.064 0.000 0.820 207 L CB 1.842 43.723 42.059 -0.297 0.000 1.270 207 L HN 0.356 nan 8.230 nan 0.000 0.415 208 V N 2.051 121.979 119.914 0.022 0.000 2.444 208 V HA 0.340 4.460 4.120 0.001 0.000 0.294 208 V C -0.533 175.476 176.094 -0.142 0.000 1.022 208 V CA -0.591 61.751 62.300 0.069 0.000 0.850 208 V CB 1.672 33.679 31.823 0.306 0.000 0.992 208 V HN 0.812 nan 8.190 nan 0.000 0.426 209 C N 5.792 124.856 119.300 -0.394 0.000 2.281 209 C HA 0.824 5.285 4.460 0.001 0.000 0.323 209 C C 0.248 175.009 174.990 -0.381 0.000 1.270 209 C CA -0.807 57.905 59.018 -0.509 0.000 1.559 209 C CB 0.201 27.291 27.740 -1.083 0.000 2.239 209 C HN 0.791 nan 8.230 nan 0.000 0.488 210 V N -0.164 119.652 119.914 -0.163 0.000 3.141 210 V HA 0.696 4.817 4.120 0.001 0.000 0.312 210 V C -0.934 175.167 176.094 0.013 0.000 1.157 210 V CA -0.549 61.720 62.300 -0.050 0.000 1.041 210 V CB 1.726 33.507 31.823 -0.071 0.000 1.071 210 V HN 0.582 nan 8.190 nan 0.000 0.441 211 D N 0.507 120.939 120.400 0.052 0.000 2.339 211 D HA 0.369 5.009 4.640 0.001 0.000 0.245 211 D C 0.616 176.843 176.300 -0.122 0.000 1.115 211 D CA 0.070 54.046 54.000 -0.039 0.000 0.917 211 D CB 2.078 42.843 40.800 -0.059 0.000 1.192 211 D HN 0.475 nan 8.370 nan 0.000 0.428 212 V N 1.255 121.040 119.914 -0.214 0.000 2.878 212 V HA -0.093 4.027 4.120 0.001 0.000 0.250 212 V C 0.275 176.232 176.094 -0.228 0.000 1.075 212 V CA 0.710 62.785 62.300 -0.374 0.000 1.096 212 V CB -0.176 31.501 31.823 -0.244 0.000 0.724 212 V HN 0.522 nan 8.190 nan 0.000 0.467 213 D N 1.132 121.284 120.400 -0.413 0.000 2.885 213 D HA 0.148 4.788 4.640 0.001 0.000 0.234 213 D C 0.080 176.138 176.300 -0.403 0.000 1.129 213 D CA 0.222 53.702 54.000 -0.867 0.000 0.991 213 D CB -0.129 39.856 40.800 -1.359 0.000 1.137 213 D HN 0.271 nan 8.370 nan 0.000 0.459 214 M N 0.452 119.953 119.600 -0.165 0.000 2.716 214 M HA 0.433 4.914 4.480 0.001 0.000 0.278 214 M C -0.611 175.656 176.300 -0.055 0.000 1.281 214 M CA -0.593 54.527 55.300 -0.301 0.000 0.814 214 M CB 2.451 34.563 32.600 -0.814 0.000 1.719 214 M HN 0.233 nan 8.290 nan 0.000 0.457 215 E N 0.322 120.379 120.200 -0.237 0.000 2.372 215 E HA 0.634 4.984 4.350 0.001 0.000 0.279 215 E C -1.908 174.669 176.600 -0.039 0.000 0.946 215 E CA -0.654 55.739 56.400 -0.012 0.000 0.769 215 E CB 1.805 31.538 29.700 0.056 0.000 1.230 215 E HN 0.326 nan 8.360 nan 0.000 0.442 216 F N 1.427 121.473 119.950 0.161 0.000 2.396 216 F HA 0.419 4.946 4.527 0.001 0.000 0.343 216 F C 1.523 177.298 175.800 -0.042 0.000 1.104 216 F CA -0.416 57.677 58.000 0.156 0.000 1.161 216 F CB 1.289 40.377 39.000 0.146 0.000 1.146 216 F HN 0.478 nan 8.300 nan 0.000 0.522 217 R N 0.182 120.623 120.500 -0.098 0.000 2.419 217 R HA 0.170 4.511 4.340 0.001 0.000 0.235 217 R C -0.496 175.434 176.300 -0.616 0.000 0.899 217 R CA 0.048 55.984 56.100 -0.273 0.000 1.048 217 R CB 0.563 30.777 30.300 -0.143 0.000 1.182 217 R HN 0.575 nan 8.270 nan 0.000 0.544 218 D N -1.224 118.787 120.400 -0.648 0.000 2.692 218 D HA 0.021 4.661 4.640 0.001 0.000 0.303 218 D C -1.443 174.822 176.300 -0.058 0.000 1.278 218 D CA -0.789 52.985 54.000 -0.376 0.000 0.852 218 D CB 1.014 41.748 40.800 -0.110 0.000 1.375 218 D HN -0.027 nan 8.370 nan 0.000 0.453 219 H N -0.103 119.018 119.070 0.086 0.000 3.167 219 H HA 0.286 4.843 4.556 0.000 0.000 0.306 219 H C -0.798 174.599 175.328 0.115 0.000 0.965 219 H CA 0.889 57.023 56.048 0.142 0.000 1.408 219 H CB 0.219 30.062 29.762 0.135 0.000 1.406 219 H HN -0.073 nan 8.280 nan 0.000 0.576 220 V N 6.327 126.019 119.914 -0.371 0.000 2.445 220 V HA 0.462 4.582 4.120 0.001 0.000 0.283 220 V C 0.665 176.408 176.094 -0.585 0.000 1.014 220 V CA 0.178 62.395 62.300 -0.139 0.000 0.852 220 V CB 1.192 33.225 31.823 0.350 0.000 1.021 220 V HN 1.036 nan 8.190 nan 0.000 0.435 221 G N 2.032 110.408 108.800 -0.706 0.000 3.262 221 G HA2 0.513 4.474 3.960 0.001 0.000 0.229 221 G HA3 0.513 4.474 3.960 0.001 0.000 0.229 221 G C 0.993 175.530 174.900 -0.604 0.000 1.280 221 G CA 0.226 44.934 45.100 -0.652 0.000 0.951 221 G HN 0.800 nan 8.290 nan 0.000 0.589 222 V N -0.334 119.172 119.914 -0.679 0.000 3.026 222 V HA -0.068 4.053 4.120 0.001 0.000 0.265 222 V C 2.203 177.766 176.094 -0.885 0.000 1.121 222 V CA 2.361 64.052 62.300 -1.014 0.000 1.142 222 V CB -0.728 30.320 31.823 -1.293 0.000 0.730 222 V HN 0.737 nan 8.190 nan 0.000 0.503 223 E N 2.681 122.488 120.200 -0.656 0.000 2.333 223 E HA -0.239 4.111 4.350 0.001 0.000 0.198 223 E C 1.992 178.180 176.600 -0.686 0.000 1.007 223 E CA 2.062 58.031 56.400 -0.718 0.000 0.845 223 E CB -0.620 28.307 29.700 -1.289 0.000 0.766 223 E HN 0.887 nan 8.360 nan 0.000 0.507 224 I N -1.532 118.586 120.570 -0.753 0.000 3.226 224 I HA 0.141 4.311 4.170 0.001 0.000 0.277 224 I C 0.902 176.520 176.117 -0.832 0.000 1.243 224 I CA -0.266 60.483 61.300 -0.918 0.000 1.459 224 I CB -0.094 37.243 38.000 -1.105 0.000 1.093 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 L N 2.377 123.148 121.223 -0.754 0.000 2.455 225 L HA 0.317 4.657 4.340 0.001 0.000 0.272 225 L C 0.280 176.986 176.870 -0.273 0.000 1.174 225 L CA 0.585 55.001 54.840 -0.707 0.000 0.869 225 L CB 0.498 41.766 42.059 -1.318 0.000 1.130 225 L HN 0.301 nan 8.230 nan 0.000 0.474 226 T N 2.338 116.903 114.554 0.018 0.000 2.686 226 T HA 0.244 4.594 4.350 0.001 0.000 0.308 226 T C -2.347 172.589 174.700 0.394 0.000 1.667 226 T CA -0.718 61.525 62.100 0.238 0.000 0.987 226 T CB 1.507 70.463 68.868 0.147 0.000 1.652 226 T HN 0.173 nan 8.240 nan 0.000 0.496 227 P HA 0.133 nan 4.420 nan 0.000 0.216 227 P C -0.309 177.109 177.300 0.197 0.000 1.150 227 P CA 0.770 64.011 63.100 0.235 0.000 0.837 227 P CB 0.167 31.964 31.700 0.161 0.000 0.786 228 L N -1.306 120.033 121.223 0.195 0.000 2.562 228 L HA 0.481 4.822 4.340 0.001 0.000 0.266 228 L C -1.510 175.459 176.870 0.165 0.000 0.949 228 L CA -1.180 53.731 54.840 0.119 0.000 0.879 228 L CB 0.917 43.030 42.059 0.090 0.000 1.278 228 L HN -0.150 nan 8.230 nan 0.000 0.404 229 F N 2.391 122.362 119.950 0.036 0.000 2.588 229 F HA 1.034 5.561 4.527 0.000 0.000 0.314 229 F C -0.036 175.735 175.800 -0.048 0.000 1.069 229 F CA -0.544 57.438 58.000 -0.029 0.000 0.931 229 F CB 1.688 40.621 39.000 -0.111 0.000 1.260 229 F HN 0.624 nan 8.300 nan 0.000 0.465 230 G N 0.175 109.047 108.800 0.121 0.000 2.630 230 G HA2 0.617 4.577 3.960 0.001 0.000 0.296 230 G HA3 0.617 4.577 3.960 0.001 0.000 0.296 230 G C -1.812 173.219 174.900 0.219 0.000 1.285 230 G CA -1.104 44.002 45.100 0.012 0.000 0.958 230 G HN 0.768 nan 8.290 nan 0.000 0.479 231 T N 1.054 115.762 114.554 0.256 0.000 2.841 231 T HA 0.424 4.774 4.350 0.001 0.000 0.283 231 T C 0.175 174.990 174.700 0.192 0.000 1.000 231 T CA -0.365 61.809 62.100 0.122 0.000 0.977 231 T CB 1.356 70.244 68.868 0.033 0.000 0.979 231 T HN 0.346 nan 8.240 nan 0.000 0.446 232 L N 3.271 124.520 121.223 0.044 0.000 2.477 232 L HA 0.178 4.519 4.340 0.001 0.000 0.272 232 L C 0.881 177.877 176.870 0.210 0.000 1.157 232 L CA -0.387 54.485 54.840 0.053 0.000 0.889 232 L CB -0.086 41.945 42.059 -0.047 0.000 1.158 232 L HN 0.718 nan 8.230 nan 0.000 0.473 233 H N 6.304 125.497 119.070 0.206 0.000 3.004 233 H HA 0.027 4.584 4.556 0.001 0.000 0.316 233 H C -1.345 174.174 175.328 0.317 0.000 1.014 233 H CA -1.068 55.155 56.048 0.292 0.000 1.454 233 H CB 1.092 31.158 29.762 0.506 0.000 1.472 233 H HN 0.366 nan 8.280 nan 0.000 0.571 234 P HA -0.132 nan 4.420 nan 0.000 0.221 234 P C 0.702 178.190 177.300 0.313 0.000 1.145 234 P CA 1.039 64.354 63.100 0.358 0.000 0.795 234 P CB 0.435 32.069 31.700 -0.110 0.000 0.775 235 S N -1.484 114.373 115.700 0.262 0.000 2.501 235 S HA 0.148 4.618 4.470 0.001 0.000 0.220 235 S C 0.892 175.085 174.600 -0.679 0.000 0.997 235 S CA 0.436 58.422 58.200 -0.356 0.000 0.919 235 S CB -0.435 62.323 63.200 -0.737 0.000 0.778 235 S HN 0.178 nan 8.310 nan 0.000 0.523 236 F N -0.250 119.743 119.950 0.072 0.000 2.729 236 F HA 0.264 4.791 4.527 0.000 0.000 0.315 236 F C 1.284 177.187 175.800 0.172 0.000 1.102 236 F CA -1.147 56.877 58.000 0.040 0.000 1.204 236 F CB -0.403 38.539 39.000 -0.097 0.000 1.052 236 F HN 0.224 nan 8.300 nan 0.000 0.551 237 Y N -0.454 120.053 120.300 0.345 0.000 2.403 237 Y HA 0.132 4.683 4.550 0.001 0.000 0.291 237 Y C 1.713 177.826 175.900 0.356 0.000 1.143 237 Y CA 1.147 59.453 58.100 0.344 0.000 1.257 237 Y CB -0.949 37.696 38.460 0.308 0.000 0.984 237 Y HN 0.006 nan 8.280 nan 0.000 0.550 238 G N -0.124 108.558 108.800 -0.197 0.000 3.575 238 G HA2 0.272 4.232 3.960 0.001 0.000 0.273 238 G HA3 0.272 4.232 3.960 0.001 0.000 0.273 238 G C -0.330 174.591 174.900 0.035 0.000 1.053 238 G CA -0.187 44.877 45.100 -0.059 0.000 0.803 238 G HN 0.257 nan 8.290 nan 0.000 0.528 239 S N 0.284 116.080 115.700 0.161 0.000 2.654 239 S HA 0.580 5.050 4.470 0.001 0.000 0.283 239 S C 0.551 175.174 174.600 0.038 0.000 1.180 239 S CA -0.533 57.757 58.200 0.150 0.000 1.021 239 S CB 1.554 64.942 63.200 0.313 0.000 1.018 239 S HN 0.475 nan 8.310 nan 0.000 0.532 240 S N 0.922 116.542 115.700 -0.133 0.000 2.601 240 S HA 0.216 4.686 4.470 0.001 0.000 0.271 240 S C 1.209 175.343 174.600 -0.776 0.000 1.305 240 S CA -0.815 57.203 58.200 -0.302 0.000 1.022 240 S CB 0.566 63.652 63.200 -0.190 0.000 0.940 240 S HN 0.807 nan 8.310 nan 0.000 0.525 241 R N 1.370 121.307 120.500 -0.939 0.000 2.127 241 R HA -0.198 4.142 4.340 0.001 0.000 0.238 241 R C 1.784 177.619 176.300 -0.774 0.000 1.134 241 R CA 1.752 57.026 56.100 -1.376 0.000 0.975 241 R CB -0.928 29.023 30.300 -0.582 0.000 0.865 241 R HN 0.903 nan 8.270 nan 0.000 0.447 242 E N 1.265 121.213 120.200 -0.420 0.000 2.204 242 E HA -0.161 4.190 4.350 0.001 0.000 0.195 242 E C 1.865 178.346 176.600 -0.198 0.000 0.990 242 E CA 1.176 57.442 56.400 -0.223 0.000 0.821 242 E CB -0.139 29.477 29.700 -0.139 0.000 0.750 242 E HN 0.478 nan 8.360 nan 0.000 0.477 243 A N 1.078 123.754 122.820 -0.240 0.000 2.123 243 A HA 0.144 4.464 4.320 0.001 0.000 0.214 243 A C 0.648 178.182 177.584 -0.084 0.000 1.152 243 A CA -0.358 51.626 52.037 -0.088 0.000 0.728 243 A CB -0.565 18.440 19.000 0.007 0.000 0.814 243 A HN 0.274 nan 8.150 nan 0.000 0.464 244 F N 1.386 121.067 119.950 -0.448 0.000 2.608 244 F HA 0.025 4.552 4.527 0.001 0.000 0.380 244 F C 1.454 176.732 175.800 -0.870 0.000 1.083 244 F CA 0.350 57.767 58.000 -0.972 0.000 1.266 244 F CB 0.686 38.983 39.000 -1.172 0.000 1.076 244 F HN 0.174 nan 8.300 nan 0.000 0.574 245 T N 1.350 115.296 114.554 -1.013 0.000 3.624 245 T HA 0.175 4.526 4.350 0.001 0.000 0.231 245 T C -0.097 174.645 174.700 0.071 0.000 0.865 245 T CA -0.337 61.540 62.100 -0.372 0.000 0.926 245 T CB -1.145 67.591 68.868 -0.219 0.000 1.189 245 T HN 0.355 nan 8.240 nan 0.000 0.640 246 Y N 0.806 121.181 120.300 0.125 0.000 2.335 246 Y HA 0.256 4.806 4.550 0.001 0.000 0.348 246 Y C 1.154 177.135 175.900 0.135 0.000 1.280 246 Y CA -1.340 56.885 58.100 0.209 0.000 1.504 246 Y CB 0.488 39.032 38.460 0.139 0.000 1.366 246 Y HN 0.244 nan 8.280 nan 0.000 0.621 247 E N 1.265 121.624 120.200 0.265 0.000 2.324 247 E HA 0.047 4.398 4.350 0.001 0.000 0.271 247 E C -0.093 176.631 176.600 0.208 0.000 1.028 247 E CA -0.135 56.353 56.400 0.146 0.000 0.890 247 E CB 0.574 30.299 29.700 0.041 0.000 1.004 247 E HN 0.379 nan 8.360 nan 0.000 0.431 248 R N 3.752 124.374 120.500 0.204 0.000 2.362 248 R HA 0.200 4.540 4.340 0.001 0.000 0.227 248 R C -0.069 176.412 176.300 0.303 0.000 0.905 248 R CA -0.015 56.261 56.100 0.293 0.000 1.067 248 R CB 0.051 30.460 30.300 0.182 0.000 1.078 248 R HN 0.401 nan 8.270 nan 0.000 0.516 249 R N 1.330 121.916 120.500 0.144 0.000 2.221 249 R HA 0.186 4.526 4.340 0.001 0.000 0.327 249 R C -1.746 174.379 176.300 -0.292 0.000 1.033 249 R CA -1.700 54.360 56.100 -0.066 0.000 0.887 249 R CB 0.886 31.153 30.300 -0.055 0.000 1.057 249 R HN -0.189 nan 8.270 nan 0.000 0.455 250 P HA -0.165 nan 4.420 nan 0.000 0.221 250 P C 0.468 177.547 177.300 -0.368 0.000 1.145 250 P CA 1.054 63.549 63.100 -1.009 0.000 0.795 250 P CB 0.359 31.572 31.700 -0.812 0.000 0.775 251 Q N -1.217 118.449 119.800 -0.223 0.000 2.436 251 Q HA 0.026 4.367 4.340 0.001 0.000 0.209 251 Q C 0.868 176.834 176.000 -0.056 0.000 0.965 251 Q CA 0.551 56.287 55.803 -0.113 0.000 0.910 251 Q CB -0.405 28.280 28.738 -0.088 0.000 0.980 251 Q HN 0.107 nan 8.270 nan 0.000 0.491 252 S N -0.498 115.180 115.700 -0.038 0.000 2.525 252 S HA 0.127 4.597 4.470 0.001 0.000 0.290 252 S C 0.752 175.387 174.600 0.059 0.000 1.152 252 S CA -0.691 57.519 58.200 0.017 0.000 1.072 252 S CB 0.931 64.135 63.200 0.007 0.000 1.027 252 S HN 0.054 nan 8.310 nan 0.000 0.500 253 Q N 2.669 122.518 119.800 0.082 0.000 2.291 253 Q HA 0.005 4.345 4.340 0.001 0.000 0.205 253 Q C 1.733 177.770 176.000 0.061 0.000 0.970 253 Q CA 1.328 57.190 55.803 0.099 0.000 0.876 253 Q CB -0.521 28.305 28.738 0.147 0.000 0.935 253 Q HN 0.787 nan 8.270 nan 0.000 0.455 254 A N -0.255 122.527 122.820 -0.063 0.000 2.278 254 A HA -0.015 4.305 4.320 0.001 0.000 0.212 254 A C 0.295 177.836 177.584 -0.071 0.000 1.213 254 A CA -0.489 51.424 52.037 -0.205 0.000 0.840 254 A CB -0.482 18.145 19.000 -0.622 0.000 0.866 254 A HN 0.267 nan 8.150 nan 0.000 0.489 255 Y N 0.854 121.094 120.300 -0.100 0.000 2.810 255 Y HA 0.293 4.843 4.550 0.000 0.000 0.332 255 Y C -0.332 175.521 175.900 -0.078 0.000 1.243 255 Y CA -0.043 58.018 58.100 -0.065 0.000 1.537 255 Y CB -0.037 38.399 38.460 -0.041 0.000 1.265 255 Y HN 0.225 nan 8.280 nan 0.000 0.572 256 I N 9.466 129.636 120.570 -0.666 0.000 2.534 256 I HA 0.261 4.431 4.170 0.001 0.000 0.286 256 I C -2.383 173.357 176.117 -0.629 0.000 1.094 256 I CA -2.159 58.738 61.300 -0.672 0.000 1.055 256 I CB 2.172 39.850 38.000 -0.535 0.000 1.225 256 I HN 0.500 nan 8.210 nan 0.000 0.435 257 P HA 0.090 nan 4.420 nan 0.000 0.272 257 P C 0.108 177.373 177.300 -0.058 0.000 1.240 257 P CA -0.367 62.566 63.100 -0.278 0.000 0.791 257 P CB 1.128 32.727 31.700 -0.168 0.000 0.978 258 K N 1.096 121.503 120.400 0.011 0.000 2.281 258 K HA -0.136 4.184 4.320 0.001 0.000 0.203 258 K C 0.991 177.585 176.600 -0.011 0.000 1.046 258 K CA 1.539 57.833 56.287 0.012 0.000 0.938 258 K CB -0.734 31.770 32.500 0.006 0.000 0.737 258 K HN 0.607 nan 8.250 nan 0.000 0.458 259 D N -0.181 120.210 120.400 -0.014 0.000 2.325 259 D HA 0.023 4.663 4.640 0.001 0.000 0.225 259 D C 0.000 176.291 176.300 -0.016 0.000 1.096 259 D CA -0.009 53.979 54.000 -0.020 0.000 0.844 259 D CB 0.040 40.831 40.800 -0.016 0.000 0.925 259 D HN 0.099 nan 8.370 nan 0.000 0.513 260 E N -0.536 119.662 120.200 -0.003 0.000 2.320 260 E HA 0.643 4.993 4.350 0.001 0.000 0.264 260 E C -0.400 176.271 176.600 0.118 0.000 0.923 260 E CA -1.193 55.209 56.400 0.003 0.000 0.796 260 E CB 2.195 31.850 29.700 -0.074 0.000 1.262 260 E HN 0.183 nan 8.360 nan 0.000 0.428 261 G N 1.555 110.426 108.800 0.118 0.000 3.014 261 G HA2 -0.096 3.865 3.960 0.001 0.000 0.683 261 G HA3 -0.096 3.865 3.960 0.001 0.000 0.683 261 G C -0.545 174.492 174.900 0.228 0.000 1.271 261 G CA -0.659 44.624 45.100 0.306 0.000 0.843 261 G HN 0.521 nan 8.290 nan 0.000 0.612 262 D N 0.254 120.763 120.400 0.182 0.000 2.468 262 D HA 0.278 4.918 4.640 0.001 0.000 0.243 262 D C 0.735 176.798 176.300 -0.396 0.000 0.994 262 D CA 1.352 55.268 54.000 -0.141 0.000 0.932 262 D CB 0.307 41.110 40.800 0.006 0.000 1.078 262 D HN 0.353 nan 8.370 nan 0.000 0.473 263 F N -1.373 118.701 119.950 0.207 0.000 2.685 263 F HA 0.334 4.862 4.527 0.000 0.000 0.315 263 F C -0.969 174.431 175.800 -0.667 0.000 1.126 263 F CA -1.356 56.522 58.000 -0.203 0.000 0.950 263 F CB 1.504 40.233 39.000 -0.453 0.000 1.360 263 F HN -0.296 nan 8.300 nan 0.000 0.469 264 Y N 1.736 121.467 120.300 -0.949 0.000 2.369 264 Y HA 0.500 5.051 4.550 0.001 0.000 0.337 264 Y C -1.296 174.413 175.900 -0.318 0.000 0.961 264 Y CA -1.168 56.459 58.100 -0.788 0.000 1.186 264 Y CB 0.240 37.933 38.460 -1.279 0.000 1.139 264 Y HN 0.380 nan 8.280 nan 0.000 0.494 265 Y N 5.817 125.905 120.300 -0.354 0.000 2.310 265 Y HA 0.326 4.876 4.550 0.001 0.000 0.326 265 Y C 0.344 176.147 175.900 -0.161 0.000 1.151 265 Y CA -0.730 57.290 58.100 -0.133 0.000 1.195 265 Y CB 1.070 39.488 38.460 -0.070 0.000 1.210 265 Y HN 0.558 nan 8.280 nan 0.000 0.483 266 M N 1.885 121.617 119.600 0.221 0.000 2.188 266 M HA 0.360 4.841 4.480 0.001 0.000 0.357 266 M C 1.093 177.510 176.300 0.193 0.000 1.204 266 M CA 0.009 55.432 55.300 0.205 0.000 1.095 266 M CB 1.028 33.671 32.600 0.072 0.000 1.604 266 M HN 0.954 nan 8.290 nan 0.000 0.464 267 G N 2.438 111.335 108.800 0.163 0.000 2.776 267 G HA2 0.031 3.991 3.960 0.001 0.000 0.209 267 G HA3 0.031 3.991 3.960 0.001 0.000 0.209 267 G C 0.904 175.986 174.900 0.302 0.000 1.145 267 G CA 0.650 45.866 45.100 0.194 0.000 0.791 267 G HN 0.861 nan 8.290 nan 0.000 0.530 268 A N -0.372 122.595 122.820 0.245 0.000 2.238 268 A HA 0.520 4.840 4.320 0.001 0.000 0.208 268 A C 0.297 178.100 177.584 0.365 0.000 1.177 268 A CA -0.018 52.155 52.037 0.227 0.000 0.804 268 A CB -0.149 18.922 19.000 0.118 0.000 0.823 268 A HN 0.439 nan 8.150 nan 0.000 0.482 269 F N 0.336 120.437 119.950 0.252 0.000 3.240 269 F HA 0.456 4.983 4.527 0.000 0.000 0.370 269 F C -1.428 174.537 175.800 0.274 0.000 1.271 269 F CA -1.519 56.619 58.000 0.230 0.000 1.224 269 F CB 0.817 40.003 39.000 0.309 0.000 1.624 269 F HN 0.185 nan 8.300 nan 0.000 0.658 270 F N 3.245 123.414 119.950 0.365 0.000 2.685 270 F HA 1.026 5.553 4.527 0.001 0.000 0.315 270 F C -0.460 174.994 175.800 -0.576 0.000 1.126 270 F CA -0.563 57.302 58.000 -0.224 0.000 0.950 270 F CB 1.597 40.460 39.000 -0.229 0.000 1.360 270 F HN 0.557 nan 8.300 nan 0.000 0.469 271 G N -0.835 107.254 108.800 -1.185 0.000 2.335 271 G HA2 0.682 4.642 3.960 0.001 0.000 0.291 271 G HA3 0.682 4.642 3.960 0.001 0.000 0.291 271 G C -0.766 173.748 174.900 -0.642 0.000 1.261 271 G CA 0.106 44.699 45.100 -0.845 0.000 0.871 271 G HN 2.247 nan 8.290 nan 0.000 0.491 272 G N -1.288 107.477 108.800 -0.058 0.000 2.332 272 G HA2 0.581 4.541 3.960 0.001 0.000 0.265 272 G HA3 0.581 4.541 3.960 0.001 0.000 0.265 272 G C 0.167 175.238 174.900 0.285 0.000 1.329 272 G CA 0.741 45.971 45.100 0.217 0.000 0.949 272 G HN 2.225 nan 8.290 nan 0.000 0.476 273 S N -0.585 115.225 115.700 0.184 0.000 2.584 273 S HA 0.391 4.861 4.470 0.001 0.000 0.270 273 S C 1.645 176.213 174.600 -0.054 0.000 1.346 273 S CA 0.305 58.471 58.200 -0.057 0.000 1.018 273 S CB 1.450 64.590 63.200 -0.101 0.000 0.899 273 S HN 1.448 nan 8.310 nan 0.000 0.542 274 V N 1.895 121.747 119.914 -0.102 0.000 2.332 274 V HA -0.234 3.887 4.120 0.001 0.000 0.248 274 V C 2.931 178.997 176.094 -0.046 0.000 1.055 274 V CA 2.399 64.652 62.300 -0.077 0.000 1.038 274 V CB -1.351 30.445 31.823 -0.045 0.000 0.651 274 V HN 1.026 nan 8.190 nan 0.000 0.450 275 Q N -0.352 119.426 119.800 -0.037 0.000 2.061 275 Q HA -0.250 4.090 4.340 0.001 0.000 0.204 275 Q C 2.286 178.276 176.000 -0.018 0.000 0.984 275 Q CA 1.867 57.659 55.803 -0.019 0.000 0.846 275 Q CB -0.069 28.661 28.738 -0.013 0.000 0.902 275 Q HN 0.600 nan 8.270 nan 0.000 0.421 276 E N -0.246 119.948 120.200 -0.011 0.000 2.106 276 E HA -0.114 4.236 4.350 0.001 0.000 0.192 276 E C 2.139 178.711 176.600 -0.046 0.000 0.984 276 E CA 0.950 57.350 56.400 -0.001 0.000 0.806 276 E CB -0.106 29.615 29.700 0.036 0.000 0.750 276 E HN 0.257 nan 8.360 nan 0.000 0.458 277 V N 1.560 121.443 119.914 -0.050 0.000 2.427 277 V HA -0.240 3.881 4.120 0.001 0.000 0.248 277 V C 2.340 178.380 176.094 -0.090 0.000 1.051 277 V CA 1.610 63.872 62.300 -0.063 0.000 1.048 277 V CB -0.443 31.339 31.823 -0.068 0.000 0.666 277 V HN 0.257 nan 8.190 nan 0.000 0.456 278 Q N -0.489 119.268 119.800 -0.071 0.000 2.167 278 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 278 Q C 2.469 178.410 176.000 -0.099 0.000 0.970 278 Q CA 1.172 56.938 55.803 -0.061 0.000 0.855 278 Q CB -0.170 28.557 28.738 -0.017 0.000 0.911 278 Q HN 0.576 nan 8.270 nan 0.000 0.438 279 R N 0.544 120.983 120.500 -0.101 0.000 2.081 279 R HA -0.103 4.237 4.340 0.001 0.000 0.235 279 R C 2.375 178.497 176.300 -0.297 0.000 1.131 279 R CA 1.020 57.053 56.100 -0.112 0.000 0.960 279 R CB -0.362 29.920 30.300 -0.031 0.000 0.856 279 R HN 0.246 nan 8.270 nan 0.000 0.436 280 L N 0.875 121.801 121.223 -0.496 0.000 1.994 280 L HA -0.192 4.148 4.340 0.001 0.000 0.208 280 L C 2.430 178.916 176.870 -0.641 0.000 1.071 280 L CA 2.129 56.338 54.840 -1.052 0.000 0.745 280 L CB -0.568 40.961 42.059 -0.883 0.000 0.892 280 L HN 0.343 nan 8.230 nan 0.000 0.431 281 T N -2.671 111.674 114.554 -0.348 0.000 2.788 281 T HA -0.277 4.073 4.350 0.001 0.000 0.268 281 T C 1.967 176.574 174.700 -0.156 0.000 1.044 281 T CA 1.399 63.368 62.100 -0.219 0.000 1.139 281 T CB -0.484 68.314 68.868 -0.118 0.000 0.867 281 T HN 0.406 nan 8.240 nan 0.000 0.454 282 R N 1.350 121.767 120.500 -0.138 0.000 2.092 282 R HA 0.143 4.484 4.340 0.001 0.000 0.231 282 R C 2.696 178.968 176.300 -0.046 0.000 1.119 282 R CA 1.209 57.275 56.100 -0.057 0.000 0.970 282 R CB -0.738 29.535 30.300 -0.045 0.000 0.864 282 R HN 0.465 nan 8.270 nan 0.000 0.440 283 A N 0.324 123.071 122.820 -0.123 0.000 1.902 283 A HA -0.159 4.162 4.320 0.001 0.000 0.217 283 A C 2.422 179.963 177.584 -0.072 0.000 1.181 283 A CA 1.519 53.516 52.037 -0.066 0.000 0.623 283 A CB -0.894 18.085 19.000 -0.034 0.000 0.818 283 A HN 0.582 nan 8.150 nan 0.000 0.443 284 C N -1.822 117.384 119.300 -0.157 0.000 2.446 284 C HA -0.038 4.423 4.460 0.001 0.000 0.277 284 C C 2.627 177.513 174.990 -0.173 0.000 1.275 284 C CA 1.196 60.121 59.018 -0.156 0.000 1.727 284 C CB -1.471 26.153 27.740 -0.194 0.000 2.010 284 C HN 0.830 nan 8.230 nan 0.000 0.486 285 H N 1.037 119.993 119.070 -0.191 0.000 2.352 285 H HA -0.146 4.411 4.556 0.001 0.000 0.299 285 H C 2.228 177.474 175.328 -0.137 0.000 1.097 285 H CA 1.986 57.938 56.048 -0.161 0.000 1.311 285 H CB -0.253 29.438 29.762 -0.119 0.000 1.377 285 H HN 0.533 nan 8.280 nan 0.000 0.504 286 Q N -0.548 119.166 119.800 -0.143 0.000 2.079 286 Q HA -0.064 4.276 4.340 0.001 0.000 0.200 286 Q C 2.542 178.449 176.000 -0.155 0.000 0.974 286 Q CA 1.104 56.812 55.803 -0.160 0.000 0.840 286 Q CB -0.083 28.626 28.738 -0.048 0.000 0.898 286 Q HN 0.602 nan 8.270 nan 0.000 0.430 287 A N 0.713 123.457 122.820 -0.127 0.000 1.930 287 A HA -0.148 4.172 4.320 0.001 0.000 0.217 287 A C 2.025 179.503 177.584 -0.177 0.000 1.175 287 A CA 1.199 53.191 52.037 -0.075 0.000 0.627 287 A CB -0.402 18.634 19.000 0.060 0.000 0.815 287 A HN 0.278 nan 8.150 nan 0.000 0.443 288 M N -1.280 118.080 119.600 -0.400 0.000 2.254 288 M HA -0.067 4.413 4.480 0.001 0.000 0.265 288 M C 2.290 178.459 176.300 -0.217 0.000 1.066 288 M CA 1.317 56.382 55.300 -0.391 0.000 1.123 288 M CB -0.410 31.930 32.600 -0.434 0.000 1.388 288 M HN 0.411 nan 8.290 nan 0.000 0.425 289 M N -0.521 118.923 119.600 -0.261 0.000 2.132 289 M HA -0.153 4.327 4.480 0.001 0.000 0.263 289 M C 2.154 178.384 176.300 -0.116 0.000 1.065 289 M CA 1.178 56.354 55.300 -0.208 0.000 1.122 289 M CB -0.424 32.014 32.600 -0.270 0.000 1.365 289 M HN 0.100 nan 8.290 nan 0.000 0.411 290 V N 0.417 120.274 119.914 -0.094 0.000 2.343 290 V HA -0.273 3.847 4.120 0.001 0.000 0.247 290 V C 1.679 177.758 176.094 -0.025 0.000 1.051 290 V CA 1.945 64.218 62.300 -0.046 0.000 1.036 290 V CB -0.726 31.083 31.823 -0.024 0.000 0.654 290 V HN 0.377 nan 8.190 nan 0.000 0.451 291 D N -0.566 119.828 120.400 -0.010 0.000 2.117 291 D HA -0.196 4.444 4.640 0.001 0.000 0.197 291 D C 2.214 178.510 176.300 -0.008 0.000 0.987 291 D CA 1.453 55.463 54.000 0.016 0.000 0.829 291 D CB -0.222 40.624 40.800 0.076 0.000 0.961 291 D HN 0.520 nan 8.370 nan 0.000 0.460 292 Q N 0.077 119.861 119.800 -0.027 0.000 2.096 292 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 292 Q C 1.976 177.961 176.000 -0.025 0.000 0.982 292 Q CA 1.691 57.477 55.803 -0.027 0.000 0.850 292 Q CB -0.112 28.601 28.738 -0.042 0.000 0.901 292 Q HN 0.231 nan 8.270 nan 0.000 0.422 293 A N 0.823 123.625 122.820 -0.031 0.000 2.019 293 A HA -0.138 4.183 4.320 0.001 0.000 0.219 293 A C 1.514 179.086 177.584 -0.020 0.000 1.164 293 A CA 1.414 53.435 52.037 -0.026 0.000 0.644 293 A CB -0.308 18.675 19.000 -0.029 0.000 0.805 293 A HN 0.432 nan 8.150 nan 0.000 0.449 294 N N -0.489 118.200 118.700 -0.018 0.000 2.314 294 N HA 0.144 4.884 4.740 0.001 0.000 0.200 294 N C 0.958 176.457 175.510 -0.018 0.000 1.135 294 N CA 0.862 53.902 53.050 -0.018 0.000 0.835 294 N CB 0.255 38.732 38.487 -0.017 0.000 0.989 294 N HN 0.578 nan 8.380 nan 0.000 0.478 295 G N 1.597 110.387 108.800 -0.017 0.000 2.249 295 G HA2 -0.274 3.686 3.960 0.001 0.000 0.273 295 G HA3 -0.274 3.686 3.960 0.001 0.000 0.273 295 G C -0.075 174.814 174.900 -0.018 0.000 1.036 295 G CA 0.336 45.426 45.100 -0.016 0.000 0.824 295 G HN 0.442 nan 8.290 nan 0.000 0.504 296 I N -1.050 119.511 120.570 -0.015 0.000 2.686 296 I HA 0.711 4.882 4.170 0.001 0.000 0.295 296 I C -1.125 174.986 176.117 -0.011 0.000 1.114 296 I CA -1.333 59.955 61.300 -0.020 0.000 1.038 296 I CB 2.053 40.040 38.000 -0.022 0.000 1.238 296 I HN 0.053 nan 8.210 nan 0.000 0.420 297 E N 5.956 126.136 120.200 -0.033 0.000 2.191 297 E HA 0.629 4.979 4.350 0.001 0.000 0.263 297 E C -0.761 175.770 176.600 -0.115 0.000 0.881 297 E CA -0.559 55.815 56.400 -0.044 0.000 0.757 297 E CB 1.841 31.510 29.700 -0.051 0.000 1.147 297 E HN 0.688 nan 8.360 nan 0.000 0.414 298 A N 3.879 126.655 122.820 -0.073 0.000 2.561 298 A HA 0.025 4.345 4.320 0.001 0.000 0.234 298 A C 1.499 178.900 177.584 -0.305 0.000 1.055 298 A CA 0.461 52.416 52.037 -0.136 0.000 0.756 298 A CB 0.403 19.335 19.000 -0.114 0.000 0.986 298 A HN 0.870 nan 8.150 nan 0.000 0.505 299 V N 2.162 121.921 119.914 -0.259 0.000 2.317 299 V HA -0.230 3.890 4.120 0.001 0.000 0.251 299 V C 1.138 176.821 176.094 -0.685 0.000 1.065 299 V CA 2.331 64.365 62.300 -0.444 0.000 1.049 299 V CB -0.378 31.254 31.823 -0.317 0.000 0.651 299 V HN 0.873 nan 8.190 nan 0.000 0.450 300 W N -0.961 120.305 121.300 -0.058 0.000 2.570 300 W HA 0.446 5.106 4.660 0.000 0.000 0.410 300 W C 1.132 177.783 176.519 0.219 0.000 0.889 300 W CA -0.070 57.352 57.345 0.128 0.000 2.386 300 W CB -0.066 29.527 29.460 0.222 0.000 1.228 300 W HN 0.550 nan 8.180 nan 0.000 0.692 301 H N -1.190 118.007 119.070 0.212 0.000 1.452 301 H HA -0.358 4.199 4.556 0.000 0.000 0.090 301 H C 1.491 176.982 175.328 0.272 0.000 0.968 301 H CA 1.582 57.751 56.048 0.201 0.000 1.901 301 H CB -1.063 28.783 29.762 0.140 0.000 2.257 301 H HN 0.065 nan 8.280 nan 0.000 0.961 302 D N 0.576 121.186 120.400 0.350 0.000 2.133 302 D HA -0.187 4.454 4.640 0.001 0.000 0.195 302 D C 2.014 178.416 176.300 0.171 0.000 0.997 302 D CA 1.703 55.823 54.000 0.201 0.000 0.840 302 D CB -0.392 40.448 40.800 0.068 0.000 0.947 302 D HN 0.605 nan 8.370 nan 0.000 0.452 303 E N 0.722 121.043 120.200 0.201 0.000 2.153 303 E HA -0.139 4.211 4.350 0.001 0.000 0.194 303 E C 1.975 178.648 176.600 0.121 0.000 0.988 303 E CA 0.901 57.387 56.400 0.143 0.000 0.811 303 E CB 0.191 30.025 29.700 0.224 0.000 0.746 303 E HN 0.003 nan 8.360 nan 0.000 0.466 304 S N -0.360 115.454 115.700 0.190 0.000 2.368 304 S HA -0.144 4.326 4.470 0.001 0.000 0.224 304 S C 1.565 176.112 174.600 -0.088 0.000 1.029 304 S CA 1.340 59.590 58.200 0.082 0.000 0.988 304 S CB -0.339 62.871 63.200 0.018 0.000 0.838 304 S HN 0.468 nan 8.310 nan 0.000 0.462 305 H N 0.589 119.675 119.070 0.026 0.000 2.395 305 H HA 0.094 4.650 4.556 0.001 0.000 0.299 305 H C 2.016 177.313 175.328 -0.052 0.000 1.070 305 H CA 1.031 57.070 56.048 -0.014 0.000 1.356 305 H CB -0.254 29.491 29.762 -0.028 0.000 1.401 305 H HN 0.169 nan 8.280 nan 0.000 0.524 306 L N 0.713 121.933 121.223 -0.005 0.000 2.042 306 L HA -0.173 4.168 4.340 0.001 0.000 0.210 306 L C 1.687 178.513 176.870 -0.073 0.000 1.076 306 L CA 1.698 56.455 54.840 -0.140 0.000 0.749 306 L CB -0.552 41.353 42.059 -0.257 0.000 0.893 306 L HN 0.266 nan 8.230 nan 0.000 0.432 307 N N -0.230 118.438 118.700 -0.054 0.000 2.188 307 N HA -0.213 4.527 4.740 0.001 0.000 0.184 307 N C 1.826 177.281 175.510 -0.093 0.000 1.018 307 N CA 1.270 54.305 53.050 -0.025 0.000 0.858 307 N CB -0.041 38.411 38.487 -0.058 0.000 0.989 307 N HN 0.282 nan 8.380 nan 0.000 0.426 308 K N 0.775 121.109 120.400 -0.109 0.000 2.057 308 K HA -0.126 4.194 4.320 0.001 0.000 0.206 308 K C 1.959 178.546 176.600 -0.021 0.000 1.050 308 K CA 0.976 57.193 56.287 -0.117 0.000 0.935 308 K CB -0.697 31.751 32.500 -0.086 0.000 0.715 308 K HN 0.156 nan 8.250 nan 0.000 0.439 309 Y N 0.711 120.965 120.300 -0.075 0.000 2.145 309 Y HA -0.088 4.462 4.550 0.000 0.000 0.286 309 Y C 1.549 177.442 175.900 -0.012 0.000 1.145 309 Y CA 1.826 59.904 58.100 -0.037 0.000 1.148 309 Y CB -0.050 38.312 38.460 -0.162 0.000 0.981 309 Y HN 0.000 nan 8.280 nan 0.000 0.507 310 L N -0.363 120.860 121.223 0.001 0.000 2.376 310 L HA -0.144 4.197 4.340 0.001 0.000 0.219 310 L C 2.146 178.952 176.870 -0.106 0.000 1.133 310 L CA 0.458 55.224 54.840 -0.123 0.000 0.816 310 L CB -0.457 41.378 42.059 -0.373 0.000 0.933 310 L HN 0.338 nan 8.230 nan 0.000 0.449 311 L N -0.283 120.888 121.223 -0.087 0.000 2.095 311 L HA -0.065 4.275 4.340 0.001 0.000 0.204 311 L C 2.543 179.268 176.870 -0.242 0.000 1.080 311 L CA 1.615 56.377 54.840 -0.130 0.000 0.759 311 L CB -0.387 41.575 42.059 -0.162 0.000 0.914 311 L HN 0.059 nan 8.230 nan 0.000 0.439 312 R N -0.825 119.517 120.500 -0.264 0.000 2.246 312 R HA 0.138 4.478 4.340 0.001 0.000 0.199 312 R C -0.110 175.783 176.300 -0.678 0.000 0.984 312 R CA 0.329 56.181 56.100 -0.413 0.000 1.015 312 R CB -0.667 29.398 30.300 -0.391 0.000 0.930 312 R HN 0.502 nan 8.270 nan 0.000 0.475 313 H N 0.567 119.339 119.070 -0.498 0.000 2.854 313 H HA 0.245 4.801 4.556 0.001 0.000 0.275 313 H C -0.537 174.554 175.328 -0.395 0.000 1.198 313 H CA -0.732 55.026 56.048 -0.483 0.000 1.489 313 H CB 0.794 30.112 29.762 -0.740 0.000 1.519 313 H HN -0.348 nan 8.280 nan 0.000 0.503 314 K N 3.682 123.850 120.400 -0.386 0.000 2.484 314 K HA 0.070 4.390 4.320 0.001 0.000 0.280 314 K C -2.306 174.202 176.600 -0.153 0.000 1.013 314 K CA -1.380 54.573 56.287 -0.557 0.000 1.029 314 K CB 0.173 31.869 32.500 -1.340 0.000 0.902 314 K HN 0.454 nan 8.250 nan 0.000 0.481 315 P HA 0.031 nan 4.420 nan 0.000 0.271 315 P C 0.466 177.996 177.300 0.382 0.000 1.218 315 P CA -0.129 63.088 63.100 0.196 0.000 0.780 315 P CB 0.454 32.251 31.700 0.162 0.000 0.901 316 T N -1.311 113.408 114.554 0.275 0.000 3.113 316 T HA 0.138 4.489 4.350 0.001 0.000 0.256 316 T C 0.553 175.382 174.700 0.215 0.000 1.131 316 T CA 0.534 62.795 62.100 0.269 0.000 1.074 316 T CB -0.035 68.952 68.868 0.200 0.000 0.944 316 T HN 0.377 nan 8.240 nan 0.000 0.516 317 K N 0.234 120.756 120.400 0.204 0.000 2.546 317 K HA 0.612 4.932 4.320 0.001 0.000 0.264 317 K C -1.976 174.682 176.600 0.098 0.000 0.937 317 K CA -0.778 55.560 56.287 0.085 0.000 0.833 317 K CB 3.175 35.656 32.500 -0.032 0.000 1.378 317 K HN -0.097 nan 8.250 nan 0.000 0.432 318 V N 3.582 123.489 119.914 -0.013 0.000 2.588 318 V HA 0.433 4.553 4.120 0.001 0.000 0.304 318 V C -0.472 175.465 176.094 -0.262 0.000 1.042 318 V CA -0.938 61.340 62.300 -0.038 0.000 0.877 318 V CB 1.641 33.431 31.823 -0.055 0.000 0.996 318 V HN 0.560 nan 8.190 nan 0.000 0.425 319 L N 3.948 124.971 121.223 -0.333 0.000 2.312 319 L HA 0.509 4.849 4.340 0.001 0.000 0.281 319 L C 0.912 177.509 176.870 -0.455 0.000 1.070 319 L CA -0.174 54.323 54.840 -0.573 0.000 0.805 319 L CB 1.740 43.266 42.059 -0.889 0.000 1.174 319 L HN 0.838 nan 8.230 nan 0.000 0.434 320 S N 2.276 117.630 115.700 -0.577 0.000 2.608 320 S HA 0.229 4.699 4.470 0.001 0.000 0.261 320 S C -1.940 172.428 174.600 -0.388 0.000 1.314 320 S CA -1.043 56.639 58.200 -0.864 0.000 0.992 320 S CB 0.638 62.735 63.200 -1.839 0.000 0.935 320 S HN 0.442 nan 8.310 nan 0.000 0.564 321 P HA -0.012 nan 4.420 nan 0.000 0.231 321 P C 0.743 178.005 177.300 -0.063 0.000 1.158 321 P CA 0.838 63.894 63.100 -0.074 0.000 0.763 321 P CB -0.117 31.549 31.700 -0.057 0.000 0.805 322 E N -1.553 118.515 120.200 -0.220 0.000 2.209 322 E HA -0.196 4.154 4.350 0.001 0.000 0.196 322 E C 0.877 177.330 176.600 -0.246 0.000 0.993 322 E CA 1.082 57.307 56.400 -0.291 0.000 0.819 322 E CB -0.477 29.029 29.700 -0.322 0.000 0.745 322 E HN 0.459 nan 8.360 nan 0.000 0.477 323 Y N -0.630 119.654 120.300 -0.026 0.000 2.490 323 Y HA 0.188 4.738 4.550 0.000 0.000 0.281 323 Y C 0.206 176.324 175.900 0.365 0.000 1.174 323 Y CA 0.109 58.297 58.100 0.147 0.000 1.295 323 Y CB 0.679 39.092 38.460 -0.078 0.000 1.062 323 Y HN -0.059 nan 8.280 nan 0.000 0.522 324 L N 0.070 121.499 121.223 0.343 0.000 2.628 324 L HA 0.245 4.586 4.340 0.001 0.000 0.258 324 L C -1.435 175.585 176.870 0.250 0.000 1.027 324 L CA -0.786 54.226 54.840 0.287 0.000 0.910 324 L CB 0.715 42.936 42.059 0.271 0.000 1.157 324 L HN 0.153 nan 8.230 nan 0.000 0.452 325 W N 3.190 124.425 121.300 -0.109 0.000 3.032 325 W HA 0.515 5.175 4.660 0.000 0.000 0.341 325 W C -1.349 175.076 176.519 -0.158 0.000 1.202 325 W CA -0.548 56.717 57.345 -0.133 0.000 1.132 325 W CB 2.425 31.782 29.460 -0.171 0.000 1.465 325 W HN 0.385 nan 8.180 nan 0.000 0.576 326 D N 2.551 122.578 120.400 -0.622 0.000 2.336 326 D HA 0.060 4.700 4.640 0.001 0.000 0.248 326 D C 0.461 176.545 176.300 -0.359 0.000 1.326 326 D CA -0.128 53.641 54.000 -0.385 0.000 0.973 326 D CB 1.635 42.210 40.800 -0.376 0.000 1.255 326 D HN 0.520 nan 8.370 nan 0.000 0.558 327 Q N 2.431 122.222 119.800 -0.015 0.000 2.224 327 Q HA -0.179 4.162 4.340 0.001 0.000 0.203 327 Q C 1.586 177.623 176.000 0.060 0.000 0.970 327 Q CA 1.317 57.204 55.803 0.141 0.000 0.865 327 Q CB 0.351 29.176 28.738 0.145 0.000 0.922 327 Q HN 0.606 nan 8.270 nan 0.000 0.445 328 Q N -0.319 119.475 119.800 -0.010 0.000 2.046 328 Q HA -0.172 4.168 4.340 0.001 0.000 0.200 328 Q C 1.566 177.548 176.000 -0.029 0.000 0.975 328 Q CA 1.221 57.020 55.803 -0.007 0.000 0.836 328 Q CB 0.126 28.851 28.738 -0.022 0.000 0.896 328 Q HN 0.389 nan 8.270 nan 0.000 0.428 329 L N -0.308 120.857 121.223 -0.095 0.000 2.307 329 L HA 0.053 4.393 4.340 0.001 0.000 0.211 329 L C 1.504 178.300 176.870 -0.124 0.000 1.099 329 L CA 1.006 55.778 54.840 -0.112 0.000 0.816 329 L CB 0.275 42.240 42.059 -0.157 0.000 0.952 329 L HN 0.237 nan 8.230 nan 0.000 0.455 330 L N -2.223 118.896 121.223 -0.172 0.000 2.966 330 L HA 0.468 4.808 4.340 0.001 0.000 0.262 330 L C 1.212 178.232 176.870 0.251 0.000 1.165 330 L CA 0.204 54.986 54.840 -0.096 0.000 0.978 330 L CB 0.004 41.705 42.059 -0.597 0.000 1.337 330 L HN 0.282 nan 8.230 nan 0.000 0.563 331 G N 0.738 109.697 108.800 0.264 0.000 2.552 331 G HA2 -0.332 3.628 3.960 0.001 0.000 0.265 331 G HA3 -0.332 3.628 3.960 0.001 0.000 0.265 331 G C -1.108 174.141 174.900 0.581 0.000 1.234 331 G CA 0.119 45.439 45.100 0.366 0.000 0.944 331 G HN 0.190 nan 8.290 nan 0.000 0.568 332 W N 2.504 123.945 121.300 0.236 0.000 2.387 332 W HA 0.583 5.243 4.660 0.001 0.000 0.285 332 W C -2.278 174.265 176.519 0.041 0.000 1.011 332 W CA -2.389 55.015 57.345 0.098 0.000 1.576 332 W CB -0.227 29.257 29.460 0.039 0.000 1.540 332 W HN 0.551 nan 8.180 nan 0.000 0.383 333 P HA 0.198 nan 4.420 nan 0.000 0.269 333 P C 0.839 178.244 177.300 0.175 0.000 1.209 333 P CA 0.371 63.615 63.100 0.241 0.000 0.776 333 P CB 0.962 32.809 31.700 0.245 0.000 0.876 334 A N 2.103 124.976 122.820 0.089 0.000 1.972 334 A HA -0.150 4.170 4.320 0.001 0.000 0.219 334 A C 2.025 179.624 177.584 0.025 0.000 1.169 334 A CA 1.656 53.706 52.037 0.023 0.000 0.635 334 A CB -1.285 17.714 19.000 -0.002 0.000 0.810 334 A HN 0.470 nan 8.150 nan 0.000 0.446 335 V N -0.243 119.693 119.914 0.037 0.000 2.913 335 V HA 0.036 4.156 4.120 0.001 0.000 0.260 335 V C 0.562 176.671 176.094 0.026 0.000 1.098 335 V CA 0.930 63.224 62.300 -0.010 0.000 1.121 335 V CB -0.429 31.404 31.823 0.016 0.000 0.714 335 V HN 0.438 nan 8.190 nan 0.000 0.487 336 L N 0.892 122.141 121.223 0.042 0.000 2.277 336 L HA 0.440 4.780 4.340 0.001 0.000 0.284 336 L C 1.308 178.301 176.870 0.206 0.000 1.028 336 L CA -0.235 54.620 54.840 0.024 0.000 0.835 336 L CB 1.053 42.919 42.059 -0.322 0.000 1.215 336 L HN 0.107 nan 8.230 nan 0.000 0.425 337 R N 1.482 122.073 120.500 0.151 0.000 2.193 337 R HA 0.094 4.435 4.340 0.001 0.000 0.213 337 R C -0.062 176.382 176.300 0.241 0.000 1.055 337 R CA 0.736 56.934 56.100 0.163 0.000 0.995 337 R CB 0.224 30.566 30.300 0.069 0.000 0.893 337 R HN 0.505 nan 8.270 nan 0.000 0.459 338 K N 0.547 121.025 120.400 0.131 0.000 2.502 338 K HA 0.401 4.722 4.320 0.001 0.000 0.257 338 K C -1.249 175.198 176.600 -0.254 0.000 0.938 338 K CA -0.591 55.714 56.287 0.030 0.000 0.819 338 K CB 2.561 35.057 32.500 -0.006 0.000 1.333 338 K HN -0.123 nan 8.250 nan 0.000 0.434 339 L N 3.728 124.695 121.223 -0.426 0.000 2.318 339 L HA 0.436 4.776 4.340 0.001 0.000 0.277 339 L C 0.861 177.545 176.870 -0.310 0.000 1.008 339 L CA -0.439 54.077 54.840 -0.539 0.000 0.846 339 L CB 1.123 42.674 42.059 -0.847 0.000 1.220 339 L HN 0.557 nan 8.230 nan 0.000 0.423 340 R N 2.188 122.543 120.500 -0.242 0.000 2.105 340 R HA 0.174 4.515 4.340 0.001 0.000 0.214 340 R C -0.286 176.033 176.300 0.031 0.000 1.091 340 R CA 0.705 56.718 56.100 -0.146 0.000 1.007 340 R CB 0.423 30.556 30.300 -0.278 0.000 0.912 340 R HN 0.266 nan 8.270 nan 0.000 0.450 341 F N 1.933 121.781 119.950 -0.171 0.000 2.579 341 F HA 0.332 4.860 4.527 0.001 0.000 0.325 341 F C -0.757 174.959 175.800 -0.141 0.000 1.162 341 F CA -0.993 56.857 58.000 -0.250 0.000 0.946 341 F CB 1.629 40.495 39.000 -0.222 0.000 1.211 341 F HN -0.082 nan 8.300 nan 0.000 0.447 342 T N 2.232 116.554 114.554 -0.386 0.000 2.916 342 T HA 0.887 5.237 4.350 0.001 0.000 0.292 342 T C -0.366 174.095 174.700 -0.398 0.000 1.064 342 T CA -0.852 61.067 62.100 -0.303 0.000 1.011 342 T CB 1.583 70.368 68.868 -0.140 0.000 1.152 342 T HN 0.838 nan 8.240 nan 0.000 0.510 343 A N 1.236 123.884 122.820 -0.288 0.000 2.407 343 A HA 0.599 4.919 4.320 0.001 0.000 0.248 343 A C 0.179 177.667 177.584 -0.161 0.000 1.082 343 A CA -0.619 51.264 52.037 -0.256 0.000 0.785 343 A CB -0.010 18.862 19.000 -0.213 0.000 1.020 343 A HN 0.865 nan 8.150 nan 0.000 0.489 344 V N 5.261 125.103 119.914 -0.121 0.000 2.432 344 V HA 0.297 4.417 4.120 0.001 0.000 0.275 344 V C -1.143 174.970 176.094 0.030 0.000 1.043 344 V CA -0.899 61.400 62.300 -0.000 0.000 0.925 344 V CB 0.663 32.568 31.823 0.136 0.000 0.985 344 V HN 1.013 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.114 63.100 0.024 0.000 0.800 345 P CB 0.000 31.708 31.700 0.013 0.000 0.726