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 3hr6_1_A DATA FIRST_RESID 54 DATA SEQUENCE RTSIAVHALM GLPTGXXXXX XXXXXXGLPK VDGMSFTLYR VNEIDLTTQA DATA SEQUENCE GWDAASKIKL EELYTNGHPT DKVTKVATKK TEGGVAKFDN LTPALYLVVQ DATA SEQUENCE ELNGAEAVVR SQPFLVAAPQ TNPTGDGWLQ DVHVYPKHQA LSEPVKTAVD DATA SEQUENCE PDATQPGFSV GENVKYRVAT KIPEIASNTK FEGFTVADKL PAELGKPDTN DATA SEQUENCE KITVTLGGKP INSTDVSVQT YQVGDRTVLS VQLAGATLQS LDQHKDQELV DATA SEQUENCE VEFEAPVTKQ PENGQLDNQA WVLPSNPTAQ WDPEESGDAA LRGMPSSRVS DATA SEQUENCE SKFGQITIEK SFDGNTPGAD RTATFQLHRc EADGSLVKSD PPISLDGKQE DATA SEQUENCE FVTGQDGKAV LSGIHLGTLQ LESNVMKYTD AWAGKGTEFc LVETATASGY DATA SEQUENCE ELLPKPVIVK LEANESTNVL VEQKVKIDNK K 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 54 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.295 176.300 -0.009 0.000 0.893 54 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 54 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 55 T N -1.593 112.957 114.554 -0.006 0.000 2.910 55 T HA 0.808 5.152 4.350 -0.010 0.000 0.287 55 T C -0.131 174.542 174.700 -0.045 0.000 1.050 55 T CA -0.769 61.325 62.100 -0.010 0.000 1.011 55 T CB 1.968 70.845 68.868 0.015 0.000 1.195 55 T HN 0.620 nan 8.240 nan 0.000 0.540 56 S N -0.359 115.301 115.700 -0.066 0.000 2.556 56 S HA 0.722 5.186 4.470 -0.010 0.000 0.271 56 S C -1.318 173.192 174.600 -0.150 0.000 1.135 56 S CA -1.042 57.092 58.200 -0.110 0.000 0.858 56 S CB 0.976 64.118 63.200 -0.098 0.000 1.114 56 S HN 0.789 nan 8.310 nan 0.000 0.468 57 I N 1.750 122.221 120.570 -0.165 0.000 2.382 57 I HA 0.606 4.771 4.170 -0.010 0.000 0.286 57 I C -0.014 175.998 176.117 -0.175 0.000 1.002 57 I CA -0.806 60.389 61.300 -0.175 0.000 1.135 57 I CB 1.753 39.634 38.000 -0.198 0.000 1.288 57 I HN 0.914 nan 8.210 nan 0.000 0.448 58 A N 6.975 129.584 122.820 -0.351 0.000 2.253 58 A HA 0.654 4.968 4.320 -0.010 0.000 0.316 58 A C -0.404 176.861 177.584 -0.531 0.000 1.327 58 A CA -0.454 51.305 52.037 -0.464 0.000 0.917 58 A CB 0.471 19.102 19.000 -0.616 0.000 1.162 58 A HN 0.462 nan 8.150 nan 0.000 0.535 59 V N 5.217 124.836 119.914 -0.491 0.000 2.406 59 V HA 0.243 4.358 4.120 -0.010 0.000 0.272 59 V C -0.211 175.502 176.094 -0.636 0.000 1.043 59 V CA -0.417 61.564 62.300 -0.531 0.000 0.915 59 V CB 0.512 31.958 31.823 -0.629 0.000 0.988 59 V HN 0.810 nan 8.190 nan 0.000 0.466 60 H N 3.810 122.701 119.070 -0.298 0.000 2.541 60 H HA 0.545 5.095 4.556 -0.011 0.000 0.316 60 H C 0.131 175.468 175.328 0.015 0.000 1.043 60 H CA -0.364 55.606 56.048 -0.129 0.000 1.232 60 H CB 1.817 31.488 29.762 -0.152 0.000 1.406 60 H HN 0.716 nan 8.280 nan 0.000 0.469 61 A N 5.098 128.071 122.820 0.254 0.000 2.316 61 A HA 0.329 4.643 4.320 -0.010 0.000 0.311 61 A C -0.280 177.530 177.584 0.378 0.000 1.339 61 A CA -0.530 51.763 52.037 0.426 0.000 0.960 61 A CB -0.259 19.088 19.000 0.578 0.000 1.152 61 A HN 0.382 nan 8.150 nan 0.000 0.547 62 L N 3.144 124.520 121.223 0.255 0.000 2.289 62 L HA 0.394 4.728 4.340 -0.010 0.000 0.285 62 L C 0.347 177.068 176.870 -0.248 0.000 1.049 62 L CA -0.074 54.812 54.840 0.077 0.000 0.804 62 L CB 1.358 43.468 42.059 0.084 0.000 1.195 62 L HN 0.663 nan 8.230 nan 0.000 0.428 63 M N 3.024 122.455 119.600 -0.283 0.000 2.084 63 M HA 0.616 5.090 4.480 -0.010 0.000 0.351 63 M C 0.094 176.274 176.300 -0.200 0.000 1.240 63 M CA -0.025 54.998 55.300 -0.460 0.000 1.083 63 M CB 0.097 32.571 32.600 -0.209 0.000 1.593 63 M HN 0.733 nan 8.290 nan 0.000 0.463 64 G N 4.096 112.785 108.800 -0.184 0.000 2.341 64 G HA2 0.259 4.213 3.960 -0.010 0.000 0.293 64 G HA3 0.259 4.213 3.960 -0.010 0.000 0.293 64 G C -2.197 172.662 174.900 -0.068 0.000 1.298 64 G CA -1.052 43.996 45.100 -0.087 0.000 0.868 64 G HN 0.622 nan 8.290 nan 0.000 0.540 65 L N 1.699 122.896 121.223 -0.044 0.000 2.295 65 L HA 0.470 4.805 4.340 -0.010 0.000 0.285 65 L C -1.773 175.075 176.870 -0.036 0.000 1.035 65 L CA -1.710 53.109 54.840 -0.036 0.000 0.806 65 L CB 1.695 43.739 42.059 -0.025 0.000 1.214 65 L HN 0.322 nan 8.230 nan 0.000 0.426 66 P HA 0.091 nan 4.420 nan 0.000 0.269 66 P C 0.349 177.630 177.300 -0.032 0.000 1.215 66 P CA -0.237 62.841 63.100 -0.036 0.000 0.780 66 P CB 0.899 32.577 31.700 -0.036 0.000 0.898 67 T N -0.265 114.269 114.554 -0.033 0.000 2.894 67 T HA 0.316 4.660 4.350 -0.010 0.000 0.258 67 T C 0.724 175.409 174.700 -0.025 0.000 1.043 67 T CA 1.324 63.407 62.100 -0.029 0.000 1.141 67 T CB -0.628 68.221 68.868 -0.031 0.000 0.873 67 T HN 0.885 nan 8.240 nan 0.000 0.449 81 L N 2.011 123.207 121.223 -0.045 0.000 2.483 81 L HA 0.282 4.616 4.340 -0.010 0.000 0.275 81 L C -1.305 175.566 176.870 0.002 0.000 1.220 81 L CA -1.398 53.428 54.840 -0.024 0.000 0.833 81 L CB 0.290 42.332 42.059 -0.028 0.000 1.102 81 L HN 0.020 nan 8.230 nan 0.000 0.490 82 P HA 0.075 nan 4.420 nan 0.000 0.268 82 P C -1.125 176.218 177.300 0.071 0.000 1.204 82 P CA -0.053 63.068 63.100 0.035 0.000 0.768 82 P CB 0.462 32.182 31.700 0.033 0.000 0.842 83 K N 1.396 121.855 120.400 0.099 0.000 2.154 83 K HA 0.454 4.768 4.320 -0.010 0.000 0.264 83 K C -0.302 176.397 176.600 0.165 0.000 1.008 83 K CA -0.780 55.601 56.287 0.156 0.000 0.937 83 K CB 0.873 33.473 32.500 0.168 0.000 1.002 83 K HN 0.209 nan 8.250 nan 0.000 0.469 84 V N 2.375 122.423 119.914 0.224 0.000 2.604 84 V HA 0.169 4.283 4.120 -0.010 0.000 0.305 84 V C -0.521 175.678 176.094 0.175 0.000 1.043 84 V CA -1.015 61.414 62.300 0.215 0.000 0.888 84 V CB 1.919 33.941 31.823 0.331 0.000 0.995 84 V HN 0.716 nan 8.190 nan 0.000 0.429 85 D N 2.267 122.741 120.400 0.124 0.000 2.294 85 D HA 0.535 5.170 4.640 -0.010 0.000 0.250 85 D C 1.131 177.476 176.300 0.076 0.000 1.058 85 D CA 1.029 55.087 54.000 0.097 0.000 0.950 85 D CB 1.644 42.488 40.800 0.073 0.000 1.158 85 D HN 0.972 nan 8.370 nan 0.000 0.453 86 G N 0.559 109.397 108.800 0.064 0.000 2.148 86 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.254 86 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.254 86 G C 0.211 175.121 174.900 0.017 0.000 0.981 86 G CA -0.078 45.046 45.100 0.040 0.000 0.670 86 G HN 0.294 nan 8.290 nan 0.000 0.528 87 M N 1.096 120.722 119.600 0.044 0.000 2.180 87 M HA 0.502 4.976 4.480 -0.010 0.000 0.358 87 M C 0.574 176.850 176.300 -0.040 0.000 1.233 87 M CA -0.249 55.025 55.300 -0.044 0.000 1.114 87 M CB 1.286 33.904 32.600 0.029 0.000 1.594 87 M HN 0.206 nan 8.290 nan 0.000 0.467 88 S N 3.589 119.135 115.700 -0.256 0.000 2.442 88 S HA 0.753 5.217 4.470 -0.010 0.000 0.297 88 S C -1.274 173.094 174.600 -0.386 0.000 1.131 88 S CA -0.420 57.686 58.200 -0.156 0.000 1.092 88 S CB 0.267 63.408 63.200 -0.100 0.000 0.998 88 S HN 0.422 nan 8.310 nan 0.000 0.478 89 F N 1.899 121.905 119.950 0.094 0.000 2.565 89 F HA 0.429 4.954 4.527 -0.003 0.000 0.313 89 F C 0.479 176.344 175.800 0.109 0.000 1.091 89 F CA -0.674 57.393 58.000 0.112 0.000 0.915 89 F CB 2.512 41.621 39.000 0.182 0.000 1.208 89 F HN 0.327 nan 8.300 nan 0.000 0.453 90 T N 3.868 118.512 114.554 0.150 0.000 2.794 90 T HA 0.476 4.820 4.350 -0.010 0.000 0.280 90 T C -1.033 173.475 174.700 -0.322 0.000 0.987 90 T CA -0.441 61.602 62.100 -0.095 0.000 0.993 90 T CB 1.306 70.070 68.868 -0.174 0.000 0.939 90 T HN 0.348 nan 8.240 nan 0.000 0.449 91 L N 4.520 125.358 121.223 -0.643 0.000 2.276 91 L HA 0.527 4.861 4.340 -0.010 0.000 0.286 91 L C -1.484 175.074 176.870 -0.519 0.000 1.061 91 L CA -0.318 54.094 54.840 -0.714 0.000 0.807 91 L CB 0.075 41.367 42.059 -1.279 0.000 1.177 91 L HN 0.580 nan 8.230 nan 0.000 0.429 92 Y N 3.794 124.024 120.300 -0.117 0.000 2.468 92 Y HA 0.556 5.102 4.550 -0.007 0.000 0.342 92 Y C 0.076 175.998 175.900 0.036 0.000 1.021 92 Y CA -0.695 57.389 58.100 -0.028 0.000 1.079 92 Y CB 1.433 39.869 38.460 -0.040 0.000 1.226 92 Y HN 0.502 nan 8.280 nan 0.000 0.460 93 R N 1.515 122.097 120.500 0.136 0.000 2.308 93 R HA 0.549 4.883 4.340 -0.010 0.000 0.305 93 R C -1.452 174.778 176.300 -0.118 0.000 1.053 93 R CA -0.510 55.496 56.100 -0.157 0.000 0.957 93 R CB 0.689 30.877 30.300 -0.186 0.000 1.022 93 R HN 0.577 nan 8.270 nan 0.000 0.461 94 V N 5.287 125.079 119.914 -0.204 0.000 2.439 94 V HA 0.037 4.152 4.120 -0.010 0.000 0.271 94 V C 0.309 176.330 176.094 -0.122 0.000 1.040 94 V CA -0.220 62.002 62.300 -0.131 0.000 1.002 94 V CB 0.508 32.255 31.823 -0.126 0.000 1.000 94 V HN 0.879 nan 8.190 nan 0.000 0.477 95 N N 4.705 123.358 118.700 -0.079 0.000 2.454 95 N HA 0.112 4.846 4.740 -0.010 0.000 0.254 95 N C 0.189 175.664 175.510 -0.058 0.000 1.228 95 N CA -0.134 52.879 53.050 -0.063 0.000 0.900 95 N CB 0.156 38.619 38.487 -0.040 0.000 1.089 95 N HN 0.767 nan 8.380 nan 0.000 0.449 96 E N 0.201 120.370 120.200 -0.051 0.000 2.320 96 E HA -0.207 4.137 4.350 -0.010 0.000 0.234 96 E C -0.893 175.686 176.600 -0.035 0.000 1.183 96 E CA 0.349 56.727 56.400 -0.036 0.000 0.713 96 E CB -1.009 28.675 29.700 -0.027 0.000 1.226 96 E HN 0.428 nan 8.360 nan 0.000 0.382 97 I N 1.503 122.045 120.570 -0.046 0.000 2.439 97 I HA 0.225 4.389 4.170 -0.010 0.000 0.285 97 I C -0.179 175.926 176.117 -0.020 0.000 1.021 97 I CA -0.583 60.698 61.300 -0.032 0.000 1.091 97 I CB 1.645 39.614 38.000 -0.053 0.000 1.242 97 I HN -0.023 nan 8.210 nan 0.000 0.439 98 D N 6.936 127.345 120.400 0.016 0.000 2.441 98 D HA 0.322 4.956 4.640 -0.010 0.000 0.231 98 D C 0.670 177.027 176.300 0.095 0.000 1.073 98 D CA -0.333 53.686 54.000 0.032 0.000 0.850 98 D CB 1.159 41.972 40.800 0.022 0.000 1.062 98 D HN 0.416 nan 8.370 nan 0.000 0.524 99 L N 2.698 124.001 121.223 0.133 0.000 2.610 99 L HA 0.006 4.340 4.340 -0.010 0.000 0.232 99 L C 2.060 179.077 176.870 0.245 0.000 1.149 99 L CA 0.857 55.874 54.840 0.296 0.000 0.872 99 L CB -0.278 41.999 42.059 0.364 0.000 0.992 99 L HN 0.481 nan 8.230 nan 0.000 0.447 100 T N -4.601 110.019 114.554 0.110 0.000 3.129 100 T HA 0.019 4.364 4.350 -0.010 0.000 0.251 100 T C 0.860 175.579 174.700 0.032 0.000 1.117 100 T CA 0.312 62.437 62.100 0.042 0.000 1.034 100 T CB -0.351 68.515 68.868 -0.004 0.000 0.968 100 T HN 0.305 nan 8.240 nan 0.000 0.526 101 T N -1.920 112.677 114.554 0.072 0.000 2.942 101 T HA 0.465 4.809 4.350 -0.010 0.000 0.289 101 T C 0.726 175.493 174.700 0.113 0.000 1.044 101 T CA -0.936 61.202 62.100 0.063 0.000 1.023 101 T CB 2.069 70.969 68.868 0.053 0.000 1.123 101 T HN -0.166 nan 8.240 nan 0.000 0.512 102 Q N 0.271 120.123 119.800 0.086 0.000 2.137 102 Q HA 0.041 4.375 4.340 -0.010 0.000 0.198 102 Q C 2.595 178.679 176.000 0.140 0.000 0.960 102 Q CA 1.601 57.479 55.803 0.126 0.000 0.847 102 Q CB -0.895 27.888 28.738 0.075 0.000 0.915 102 Q HN 0.915 nan 8.270 nan 0.000 0.448 103 A N 0.849 123.723 122.820 0.091 0.000 1.884 103 A HA -0.197 4.117 4.320 -0.010 0.000 0.219 103 A C 2.283 179.916 177.584 0.083 0.000 1.197 103 A CA 2.235 54.315 52.037 0.071 0.000 0.637 103 A CB -1.206 17.821 19.000 0.046 0.000 0.827 103 A HN 0.469 nan 8.150 nan 0.000 0.450 104 G N -2.457 106.405 108.800 0.104 0.000 2.403 104 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.216 104 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.216 104 G C 1.515 176.502 174.900 0.144 0.000 1.154 104 G CA 0.736 45.895 45.100 0.099 0.000 0.784 104 G HN 0.666 nan 8.290 nan 0.000 0.538 105 W N 1.604 122.911 121.300 0.012 0.000 2.374 105 W HA -0.065 4.587 4.660 -0.014 0.000 0.288 105 W C 1.118 177.647 176.519 0.017 0.000 1.218 105 W CA 1.457 58.815 57.345 0.021 0.000 1.245 105 W CB 0.191 29.670 29.460 0.031 0.000 1.126 105 W HN 0.213 nan 8.180 nan 0.000 0.545 106 D N -0.015 120.466 120.400 0.136 0.000 2.249 106 D HA -0.023 4.611 4.640 -0.010 0.000 0.205 106 D C 2.305 178.593 176.300 -0.020 0.000 0.962 106 D CA 1.311 55.336 54.000 0.041 0.000 0.860 106 D CB -0.636 40.218 40.800 0.090 0.000 0.955 106 D HN 0.104 nan 8.370 nan 0.000 0.505 107 A N 1.240 124.055 122.820 -0.008 0.000 1.930 107 A HA -0.015 4.299 4.320 -0.010 0.000 0.217 107 A C 2.300 179.841 177.584 -0.071 0.000 1.175 107 A CA 1.876 53.896 52.037 -0.030 0.000 0.627 107 A CB -0.605 18.387 19.000 -0.014 0.000 0.815 107 A HN 0.213 nan 8.150 nan 0.000 0.443 108 A N 0.266 123.018 122.820 -0.113 0.000 1.972 108 A HA -0.092 4.222 4.320 -0.010 0.000 0.219 108 A C 2.437 179.903 177.584 -0.198 0.000 1.169 108 A CA 2.246 54.179 52.037 -0.173 0.000 0.635 108 A CB -0.801 18.043 19.000 -0.260 0.000 0.810 108 A HN 1.033 nan 8.150 nan 0.000 0.446 109 S N -1.068 114.502 115.700 -0.217 0.000 2.527 109 S HA 0.053 4.517 4.470 -0.010 0.000 0.222 109 S C 1.547 176.089 174.600 -0.096 0.000 0.985 109 S CA 0.911 59.004 58.200 -0.177 0.000 0.921 109 S CB -0.128 62.963 63.200 -0.181 0.000 0.772 109 S HN 0.569 nan 8.310 nan 0.000 0.529 110 K N 0.364 120.719 120.400 -0.075 0.000 2.379 110 K HA 0.332 4.646 4.320 -0.010 0.000 0.194 110 K C 0.134 176.706 176.600 -0.046 0.000 1.031 110 K CA -0.106 56.152 56.287 -0.048 0.000 1.037 110 K CB -0.005 32.475 32.500 -0.033 0.000 0.824 110 K HN 0.439 nan 8.250 nan 0.000 0.516 111 I N 2.364 122.900 120.570 -0.058 0.000 2.775 111 I HA -0.128 4.036 4.170 -0.010 0.000 0.290 111 I C 0.128 176.222 176.117 -0.038 0.000 1.203 111 I CA 0.629 61.900 61.300 -0.050 0.000 1.433 111 I CB 0.286 38.250 38.000 -0.060 0.000 1.354 111 I HN -0.112 nan 8.210 nan 0.000 0.579 112 K N 6.027 126.408 120.400 -0.031 0.000 2.293 112 K HA 0.325 4.639 4.320 -0.010 0.000 0.267 112 K C 0.728 177.316 176.600 -0.019 0.000 1.010 112 K CA -0.516 55.759 56.287 -0.021 0.000 0.875 112 K CB 1.392 33.882 32.500 -0.018 0.000 1.106 112 K HN 0.522 nan 8.250 nan 0.000 0.450 113 L N 2.776 123.993 121.223 -0.010 0.000 2.137 113 L HA -0.282 4.053 4.340 -0.010 0.000 0.213 113 L C 2.329 179.205 176.870 0.009 0.000 1.085 113 L CA 1.378 56.216 54.840 -0.003 0.000 0.760 113 L CB -0.297 41.767 42.059 0.008 0.000 0.893 113 L HN 0.745 nan 8.230 nan 0.000 0.434 114 E N -0.099 120.104 120.200 0.005 0.000 2.265 114 E HA -0.231 4.113 4.350 -0.010 0.000 0.196 114 E C 1.380 177.959 176.600 -0.035 0.000 0.996 114 E CA 1.025 57.423 56.400 -0.004 0.000 0.832 114 E CB -0.260 29.438 29.700 -0.005 0.000 0.756 114 E HN 0.565 nan 8.360 nan 0.000 0.491 115 E N 0.851 121.030 120.200 -0.035 0.000 2.208 115 E HA 0.003 4.347 4.350 -0.010 0.000 0.193 115 E C 2.281 178.841 176.600 -0.068 0.000 0.988 115 E CA 0.559 56.930 56.400 -0.049 0.000 0.828 115 E CB -0.015 29.661 29.700 -0.040 0.000 0.763 115 E HN 0.415 nan 8.360 nan 0.000 0.478 116 L N -1.441 119.746 121.223 -0.059 0.000 2.463 116 L HA 0.150 4.484 4.340 -0.010 0.000 0.219 116 L C 0.245 177.065 176.870 -0.083 0.000 1.088 116 L CA 0.127 54.919 54.840 -0.079 0.000 0.849 116 L CB 0.376 42.393 42.059 -0.069 0.000 1.012 116 L HN 0.011 nan 8.230 nan 0.000 0.468 117 Y N -0.535 119.625 120.300 -0.235 0.000 2.376 117 Y HA 0.419 4.963 4.550 -0.009 0.000 0.321 117 Y C -0.908 174.843 175.900 -0.248 0.000 1.189 117 Y CA -0.691 57.231 58.100 -0.296 0.000 1.069 117 Y CB 1.752 40.063 38.460 -0.250 0.000 1.292 117 Y HN -0.226 nan 8.280 nan 0.000 0.430 118 T N 4.844 119.019 114.554 -0.632 0.000 2.942 118 T HA 0.284 4.629 4.350 -0.010 0.000 0.327 118 T C -0.875 173.579 174.700 -0.411 0.000 1.360 118 T CA -0.115 61.778 62.100 -0.344 0.000 1.055 118 T CB 1.145 69.905 68.868 -0.179 0.000 1.261 118 T HN 0.868 nan 8.240 nan 0.000 0.485 119 N N 1.675 120.300 118.700 -0.125 0.000 2.735 119 N HA -0.173 4.562 4.740 -0.010 0.000 0.248 119 N C 0.781 176.296 175.510 0.008 0.000 1.083 119 N CA 2.637 55.690 53.050 0.005 0.000 0.703 119 N CB -1.400 37.148 38.487 0.101 0.000 1.005 119 N HN 1.864 nan 8.380 nan 0.000 0.550 120 G N -0.302 108.426 108.800 -0.121 0.000 2.153 120 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.252 120 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.252 120 G C -0.257 174.522 174.900 -0.202 0.000 0.994 120 G CA 0.946 46.015 45.100 -0.051 0.000 0.698 120 G HN 1.463 nan 8.290 nan 0.000 0.521 121 H N -1.802 116.771 119.070 -0.828 0.000 3.046 121 H HA 0.654 5.204 4.556 -0.010 0.000 0.363 121 H C -3.321 171.518 175.328 -0.815 0.000 1.203 121 H CA -1.693 54.003 56.048 -0.586 0.000 1.169 121 H CB 1.654 31.247 29.762 -0.282 0.000 1.851 121 H HN 0.118 nan 8.280 nan 0.000 0.546 122 P HA 0.072 nan 4.420 nan 0.000 0.274 122 P C 0.352 177.430 177.300 -0.370 0.000 1.231 122 P CA 0.091 62.919 63.100 -0.453 0.000 0.790 122 P CB 1.250 32.665 31.700 -0.475 0.000 0.951 123 T N -1.843 112.524 114.554 -0.311 0.000 2.852 123 T HA 0.209 4.553 4.350 -0.010 0.000 0.281 123 T C 0.920 175.563 174.700 -0.095 0.000 0.993 123 T CA -0.360 61.639 62.100 -0.169 0.000 0.933 123 T CB -0.016 68.760 68.868 -0.153 0.000 1.187 123 T HN 0.368 nan 8.240 nan 0.000 0.559 124 D N -1.045 119.326 120.400 -0.050 0.000 2.363 124 D HA -0.016 4.618 4.640 -0.010 0.000 0.226 124 D C 1.233 177.511 176.300 -0.036 0.000 1.020 124 D CA 0.374 54.357 54.000 -0.029 0.000 0.892 124 D CB -0.249 40.543 40.800 -0.014 0.000 0.900 124 D HN 0.606 nan 8.370 nan 0.000 0.531 125 K N 0.268 120.634 120.400 -0.057 0.000 2.486 125 K HA 0.087 4.401 4.320 -0.010 0.000 0.194 125 K C 0.755 177.319 176.600 -0.059 0.000 1.033 125 K CA 0.295 56.549 56.287 -0.056 0.000 1.004 125 K CB 0.576 33.038 32.500 -0.063 0.000 0.798 125 K HN 0.280 nan 8.250 nan 0.000 0.495 126 V N -2.372 117.504 119.914 -0.063 0.000 3.001 126 V HA 0.521 4.635 4.120 -0.010 0.000 0.314 126 V C -0.688 175.437 176.094 0.051 0.000 1.099 126 V CA -0.803 61.477 62.300 -0.032 0.000 0.989 126 V CB 2.101 33.858 31.823 -0.109 0.000 1.040 126 V HN -0.123 nan 8.190 nan 0.000 0.434 127 T N 2.364 116.991 114.554 0.121 0.000 2.812 127 T HA 0.422 4.766 4.350 -0.010 0.000 0.282 127 T C -0.394 174.444 174.700 0.230 0.000 0.990 127 T CA -0.517 61.674 62.100 0.152 0.000 0.960 127 T CB 1.292 70.198 68.868 0.064 0.000 0.948 127 T HN 1.003 nan 8.240 nan 0.000 0.438 128 K N 2.563 123.101 120.400 0.229 0.000 2.448 128 K HA 0.236 4.550 4.320 -0.010 0.000 0.278 128 K C 0.371 176.922 176.600 -0.083 0.000 1.009 128 K CA -0.100 56.133 56.287 -0.090 0.000 0.995 128 K CB 0.396 32.822 32.500 -0.124 0.000 0.917 128 K HN 0.347 nan 8.250 nan 0.000 0.481 129 V N 2.702 122.519 119.914 -0.162 0.000 2.743 129 V HA 0.298 4.412 4.120 -0.010 0.000 0.237 129 V C 0.245 176.303 176.094 -0.060 0.000 1.113 129 V CA 1.047 63.305 62.300 -0.070 0.000 1.141 129 V CB 0.302 32.094 31.823 -0.050 0.000 0.873 129 V HN 0.949 nan 8.190 nan 0.000 0.486 130 A N -1.056 121.701 122.820 -0.104 0.000 2.566 130 A HA 0.693 5.007 4.320 -0.010 0.000 0.290 130 A C -0.894 176.733 177.584 0.070 0.000 1.071 130 A CA -0.262 51.795 52.037 0.034 0.000 0.658 130 A CB 1.323 20.436 19.000 0.189 0.000 1.285 130 A HN 0.069 nan 8.150 nan 0.000 0.427 131 T N 1.224 115.863 114.554 0.143 0.000 2.886 131 T HA 0.718 5.062 4.350 -0.010 0.000 0.292 131 T C -0.703 174.100 174.700 0.173 0.000 1.012 131 T CA -0.528 61.677 62.100 0.174 0.000 0.982 131 T CB 1.477 70.382 68.868 0.062 0.000 1.018 131 T HN 0.952 nan 8.240 nan 0.000 0.451 132 K N 0.886 121.404 120.400 0.198 0.000 2.578 132 K HA 0.629 4.943 4.320 -0.010 0.000 0.287 132 K C -1.631 175.021 176.600 0.087 0.000 1.010 132 K CA -1.310 55.001 56.287 0.041 0.000 0.889 132 K CB 1.774 34.182 32.500 -0.153 0.000 1.514 132 K HN 0.272 nan 8.250 nan 0.000 0.424 133 K N 1.173 121.593 120.400 0.032 0.000 2.123 133 K HA 0.265 4.579 4.320 -0.010 0.000 0.259 133 K C -0.554 176.075 176.600 0.049 0.000 0.960 133 K CA -0.772 55.555 56.287 0.067 0.000 0.872 133 K CB 1.843 34.364 32.500 0.034 0.000 1.079 133 K HN 0.754 nan 8.250 nan 0.000 0.440 134 T N -0.365 114.258 114.554 0.116 0.000 2.930 134 T HA 0.167 4.511 4.350 -0.010 0.000 0.306 134 T C -0.104 174.621 174.700 0.042 0.000 1.045 134 T CA -0.520 61.624 62.100 0.073 0.000 1.134 134 T CB 0.990 69.947 68.868 0.148 0.000 0.961 134 T HN 0.530 nan 8.240 nan 0.000 0.545 135 E N 0.648 120.857 120.200 0.015 0.000 2.308 135 E HA 0.523 4.867 4.350 -0.010 0.000 0.275 135 E C 0.564 177.182 176.600 0.029 0.000 0.890 135 E CA 0.173 56.586 56.400 0.020 0.000 0.754 135 E CB 1.108 30.807 29.700 -0.001 0.000 1.207 135 E HN 1.096 nan 8.360 nan 0.000 0.426 136 G N 2.588 111.415 108.800 0.044 0.000 2.283 136 G HA2 -0.099 3.855 3.960 -0.010 0.000 0.280 136 G HA3 -0.099 3.855 3.960 -0.010 0.000 0.280 136 G C 0.987 175.941 174.900 0.089 0.000 1.029 136 G CA 1.039 46.173 45.100 0.056 0.000 0.840 136 G HN 1.725 nan 8.290 nan 0.000 0.505 137 G N -3.244 105.620 108.800 0.106 0.000 2.179 137 G HA2 0.089 4.043 3.960 -0.010 0.000 0.260 137 G HA3 0.089 4.043 3.960 -0.010 0.000 0.260 137 G C 0.559 175.580 174.900 0.202 0.000 0.977 137 G CA 1.131 46.330 45.100 0.165 0.000 0.641 137 G HN 2.094 nan 8.290 nan 0.000 0.533 138 V N -0.360 119.601 119.914 0.078 0.000 2.932 138 V HA 0.838 4.953 4.120 -0.010 0.000 0.307 138 V C -0.600 175.400 176.094 -0.155 0.000 1.147 138 V CA 0.015 62.255 62.300 -0.099 0.000 0.951 138 V CB 2.082 33.836 31.823 -0.115 0.000 1.031 138 V HN 1.617 nan 8.190 nan 0.000 0.426 139 A N 5.557 128.219 122.820 -0.265 0.000 2.277 139 A HA 0.662 4.976 4.320 -0.010 0.000 0.318 139 A C -0.403 176.882 177.584 -0.499 0.000 1.339 139 A CA -0.534 51.296 52.037 -0.345 0.000 0.875 139 A CB 0.486 19.338 19.000 -0.247 0.000 1.158 139 A HN 0.767 nan 8.150 nan 0.000 0.514 140 K N 2.867 122.981 120.400 -0.475 0.000 2.253 140 K HA 0.501 4.815 4.320 -0.010 0.000 0.277 140 K C -1.578 174.718 176.600 -0.506 0.000 1.053 140 K CA -0.269 55.778 56.287 -0.400 0.000 0.892 140 K CB 0.314 32.667 32.500 -0.244 0.000 1.102 140 K HN 0.510 nan 8.250 nan 0.000 0.469 141 F N 3.419 123.245 119.950 -0.207 0.000 2.350 141 F HA 0.195 4.713 4.527 -0.015 0.000 0.365 141 F C 0.546 176.231 175.800 -0.193 0.000 1.122 141 F CA -0.602 57.281 58.000 -0.196 0.000 1.139 141 F CB 0.772 39.624 39.000 -0.247 0.000 1.220 141 F HN 0.490 nan 8.300 nan 0.000 0.499 142 D N 1.515 121.895 120.400 -0.032 0.000 2.326 142 D HA 0.206 4.840 4.640 -0.010 0.000 0.248 142 D C 0.141 176.424 176.300 -0.029 0.000 1.001 142 D CA -0.440 53.531 54.000 -0.049 0.000 0.961 142 D CB 1.031 41.794 40.800 -0.061 0.000 1.183 142 D HN 0.435 nan 8.370 nan 0.000 0.502 143 N N 0.505 119.188 118.700 -0.028 0.000 2.756 143 N HA -0.173 4.561 4.740 -0.010 0.000 0.248 143 N C -1.333 174.174 175.510 -0.006 0.000 1.062 143 N CA 0.416 53.458 53.050 -0.014 0.000 0.696 143 N CB -1.388 37.094 38.487 -0.009 0.000 0.946 143 N HN 0.368 nan 8.380 nan 0.000 0.548 144 L N 0.232 121.445 121.223 -0.017 0.000 2.343 144 L HA 0.455 4.789 4.340 -0.010 0.000 0.275 144 L C 1.247 178.155 176.870 0.064 0.000 1.056 144 L CA -0.703 54.140 54.840 0.006 0.000 0.804 144 L CB 1.399 43.385 42.059 -0.121 0.000 1.203 144 L HN 0.327 nan 8.230 nan 0.000 0.440 145 T N -0.091 114.539 114.554 0.126 0.000 2.907 145 T HA 0.299 4.643 4.350 -0.010 0.000 0.298 145 T C -2.472 172.317 174.700 0.149 0.000 1.017 145 T CA -1.622 60.537 62.100 0.099 0.000 1.118 145 T CB 0.830 69.739 68.868 0.069 0.000 0.948 145 T HN 0.237 nan 8.240 nan 0.000 0.531 146 P HA 0.433 nan 4.420 nan 0.000 0.263 146 P C -0.633 176.694 177.300 0.046 0.000 1.195 146 P CA 0.194 63.337 63.100 0.071 0.000 0.762 146 P CB 0.243 31.932 31.700 -0.019 0.000 0.799 147 A N 3.389 126.243 122.820 0.058 0.000 2.540 147 A HA 0.554 4.868 4.320 -0.010 0.000 0.291 147 A C -1.825 175.647 177.584 -0.186 0.000 1.083 147 A CA -0.620 51.309 52.037 -0.181 0.000 0.650 147 A CB 0.450 19.138 19.000 -0.520 0.000 1.292 147 A HN 0.434 nan 8.150 nan 0.000 0.435 148 L N 0.864 121.932 121.223 -0.259 0.000 2.290 148 L HA 0.683 5.017 4.340 -0.010 0.000 0.284 148 L C -1.291 175.355 176.870 -0.372 0.000 1.078 148 L CA 0.162 54.896 54.840 -0.177 0.000 0.815 148 L CB 0.033 42.023 42.059 -0.114 0.000 1.162 148 L HN 0.570 nan 8.230 nan 0.000 0.435 149 Y N 4.443 124.709 120.300 -0.056 0.000 2.549 149 Y HA 0.649 5.201 4.550 0.003 0.000 0.339 149 Y C -0.622 175.197 175.900 -0.135 0.000 1.053 149 Y CA -0.744 57.298 58.100 -0.096 0.000 1.105 149 Y CB 1.901 40.279 38.460 -0.138 0.000 1.258 149 Y HN 0.507 nan 8.280 nan 0.000 0.478 150 L N 1.964 123.206 121.223 0.033 0.000 2.376 150 L HA 0.712 5.046 4.340 -0.010 0.000 0.275 150 L C -1.620 175.151 176.870 -0.165 0.000 0.987 150 L CA -0.565 54.215 54.840 -0.100 0.000 0.828 150 L CB 1.426 43.447 42.059 -0.063 0.000 1.249 150 L HN 0.420 nan 8.230 nan 0.000 0.409 151 V N 5.926 125.547 119.914 -0.488 0.000 2.370 151 V HA 0.486 4.600 4.120 -0.010 0.000 0.279 151 V C -0.424 175.490 176.094 -0.299 0.000 1.029 151 V CA -0.548 61.445 62.300 -0.512 0.000 0.870 151 V CB 1.659 32.919 31.823 -0.939 0.000 0.984 151 V HN 0.517 nan 8.190 nan 0.000 0.451 152 V N 5.348 125.249 119.914 -0.022 0.000 2.350 152 V HA 0.340 4.455 4.120 -0.010 0.000 0.285 152 V C 0.103 176.254 176.094 0.095 0.000 1.014 152 V CA -0.566 61.732 62.300 -0.005 0.000 0.831 152 V CB 1.433 33.267 31.823 0.018 0.000 1.000 152 V HN 0.948 nan 8.190 nan 0.000 0.433 153 Q N 3.662 123.497 119.800 0.058 0.000 2.337 153 Q HA 0.212 4.546 4.340 -0.010 0.000 0.270 153 Q C -0.265 175.617 176.000 -0.197 0.000 1.002 153 Q CA 0.019 55.627 55.803 -0.326 0.000 0.888 153 Q CB 0.854 29.369 28.738 -0.371 0.000 1.222 153 Q HN 0.668 nan 8.270 nan 0.000 0.400 154 E N 3.319 123.371 120.200 -0.247 0.000 2.243 154 E HA 0.180 4.524 4.350 -0.010 0.000 0.260 154 E C 0.143 176.674 176.600 -0.115 0.000 0.985 154 E CA -0.554 55.785 56.400 -0.102 0.000 0.858 154 E CB 0.983 30.647 29.700 -0.059 0.000 1.210 154 E HN 0.687 nan 8.360 nan 0.000 0.411 155 L N 1.299 122.488 121.223 -0.058 0.000 2.611 155 L HA 0.028 4.362 4.340 -0.010 0.000 0.229 155 L C 1.026 177.869 176.870 -0.045 0.000 1.137 155 L CA 0.162 54.967 54.840 -0.060 0.000 0.901 155 L CB -0.161 41.862 42.059 -0.059 0.000 1.098 155 L HN 0.318 nan 8.230 nan 0.000 0.456 156 N N -0.104 118.573 118.700 -0.039 0.000 2.321 156 N HA 0.061 4.795 4.740 -0.010 0.000 0.242 156 N C 0.479 175.978 175.510 -0.019 0.000 1.141 156 N CA -0.152 52.891 53.050 -0.012 0.000 0.864 156 N CB -0.021 38.467 38.487 0.001 0.000 1.100 156 N HN 0.016 nan 8.380 nan 0.000 0.510 157 G N -0.513 108.257 108.800 -0.049 0.000 2.684 157 G HA2 0.390 4.344 3.960 -0.010 0.000 0.255 157 G HA3 0.390 4.344 3.960 -0.010 0.000 0.255 157 G C 0.983 175.883 174.900 0.001 0.000 1.219 157 G CA -0.025 45.045 45.100 -0.049 0.000 0.901 157 G HN 0.317 nan 8.290 nan 0.000 0.548 158 A N -0.464 122.362 122.820 0.010 0.000 1.933 158 A HA 0.082 4.396 4.320 -0.010 0.000 0.218 158 A C 1.129 178.748 177.584 0.058 0.000 1.175 158 A CA 1.331 53.391 52.037 0.039 0.000 0.628 158 A CB -0.188 18.834 19.000 0.037 0.000 0.814 158 A HN 0.676 nan 8.150 nan 0.000 0.444 159 E N -1.291 118.932 120.200 0.039 0.000 2.256 159 E HA 0.583 4.927 4.350 -0.010 0.000 0.267 159 E C -0.772 175.850 176.600 0.037 0.000 0.892 159 E CA -0.686 55.747 56.400 0.056 0.000 0.775 159 E CB 1.836 31.565 29.700 0.048 0.000 1.207 159 E HN 0.316 nan 8.360 nan 0.000 0.420 160 A N 1.890 124.755 122.820 0.075 0.000 2.450 160 A HA 0.458 4.772 4.320 -0.010 0.000 0.255 160 A C 0.087 177.699 177.584 0.046 0.000 1.096 160 A CA -0.315 51.757 52.037 0.058 0.000 0.778 160 A CB -0.071 18.991 19.000 0.103 0.000 1.031 160 A HN 0.404 nan 8.150 nan 0.000 0.494 161 V N 0.341 120.265 119.914 0.017 0.000 3.160 161 V HA 0.717 4.832 4.120 -0.010 0.000 0.310 161 V C -0.264 175.879 176.094 0.082 0.000 1.181 161 V CA -0.917 61.419 62.300 0.061 0.000 1.047 161 V CB 1.564 33.377 31.823 -0.016 0.000 1.068 161 V HN 0.584 nan 8.190 nan 0.000 0.441 162 V N 3.283 123.282 119.914 0.141 0.000 2.370 162 V HA 0.349 4.463 4.120 -0.010 0.000 0.257 162 V C 0.895 177.053 176.094 0.107 0.000 1.064 162 V CA -0.274 62.096 62.300 0.118 0.000 0.975 162 V CB -0.233 31.645 31.823 0.092 0.000 1.067 162 V HN 1.061 nan 8.190 nan 0.000 0.485 163 R N 3.373 123.911 120.500 0.062 0.000 2.679 163 R HA 0.434 4.769 4.340 -0.010 0.000 0.269 163 R C 0.133 176.485 176.300 0.086 0.000 1.076 163 R CA -0.492 55.637 56.100 0.048 0.000 1.160 163 R CB 0.292 30.578 30.300 -0.024 0.000 1.054 163 R HN 0.474 nan 8.270 nan 0.000 0.507 164 S N 1.857 117.636 115.700 0.133 0.000 2.572 164 S HA 0.008 4.472 4.470 -0.010 0.000 0.279 164 S C 0.011 174.687 174.600 0.126 0.000 1.341 164 S CA -0.694 57.605 58.200 0.164 0.000 1.043 164 S CB 0.694 64.071 63.200 0.296 0.000 0.887 164 S HN 0.457 nan 8.310 nan 0.000 0.516 165 Q N 1.535 121.400 119.800 0.108 0.000 2.454 165 Q HA 0.239 4.573 4.340 -0.010 0.000 0.247 165 Q C -2.276 173.796 176.000 0.120 0.000 1.028 165 Q CA -1.747 54.098 55.803 0.071 0.000 0.910 165 Q CB -0.719 28.054 28.738 0.059 0.000 1.276 165 Q HN 0.361 nan 8.270 nan 0.000 0.489 166 P HA 0.053 nan 4.420 nan 0.000 0.267 166 P C -0.916 176.447 177.300 0.104 0.000 1.200 166 P CA 0.305 63.334 63.100 -0.118 0.000 0.772 166 P CB 0.218 31.657 31.700 -0.435 0.000 0.855 167 F N -0.308 119.612 119.950 -0.050 0.000 2.654 167 F HA 0.599 5.118 4.527 -0.013 0.000 0.308 167 F C -1.747 174.047 175.800 -0.009 0.000 1.108 167 F CA -1.500 56.487 58.000 -0.021 0.000 0.957 167 F CB 0.799 39.802 39.000 0.005 0.000 1.309 167 F HN -0.037 nan 8.300 nan 0.000 0.446 168 L N 2.863 124.154 121.223 0.113 0.000 2.350 168 L HA 0.778 5.112 4.340 -0.010 0.000 0.275 168 L C -0.750 176.194 176.870 0.123 0.000 1.099 168 L CA -1.181 53.676 54.840 0.028 0.000 0.808 168 L CB 1.664 43.735 42.059 0.020 0.000 1.149 168 L HN 0.601 nan 8.230 nan 0.000 0.442 169 V N 1.887 121.844 119.914 0.071 0.000 2.612 169 V HA 0.510 4.624 4.120 -0.010 0.000 0.301 169 V C 0.019 176.205 176.094 0.153 0.000 1.059 169 V CA -0.752 61.628 62.300 0.133 0.000 0.886 169 V CB 1.631 33.516 31.823 0.103 0.000 1.007 169 V HN 0.859 nan 8.190 nan 0.000 0.426 170 A N 3.563 126.474 122.820 0.151 0.000 2.354 170 A HA 0.914 5.228 4.320 -0.010 0.000 0.269 170 A C 0.271 177.984 177.584 0.215 0.000 1.109 170 A CA 0.213 52.359 52.037 0.181 0.000 0.800 170 A CB 0.876 19.988 19.000 0.187 0.000 1.045 170 A HN 1.739 nan 8.150 nan 0.000 0.489 171 A N 3.816 126.784 122.820 0.246 0.000 2.408 171 A HA 0.790 5.104 4.320 -0.010 0.000 0.295 171 A C -2.951 174.735 177.584 0.170 0.000 1.040 171 A CA -1.483 50.674 52.037 0.200 0.000 0.707 171 A CB 1.331 20.418 19.000 0.145 0.000 1.235 171 A HN 0.615 nan 8.150 nan 0.000 0.418 172 P HA 0.372 nan 4.420 nan 0.000 0.279 172 P C -0.690 176.802 177.300 0.321 0.000 1.282 172 P CA -0.029 63.184 63.100 0.189 0.000 0.788 172 P CB 0.743 32.524 31.700 0.136 0.000 1.139 173 Q N -1.431 118.585 119.800 0.361 0.000 2.495 173 Q HA 0.428 4.762 4.340 -0.010 0.000 0.283 173 Q C -0.483 175.719 176.000 0.337 0.000 1.097 173 Q CA -0.802 55.212 55.803 0.353 0.000 0.836 173 Q CB 1.379 30.257 28.738 0.234 0.000 1.426 173 Q HN 0.299 nan 8.270 nan 0.000 0.459 174 T N 1.649 116.263 114.554 0.099 0.000 2.869 174 T HA 0.090 4.434 4.350 -0.010 0.000 0.295 174 T C 0.106 174.783 174.700 -0.039 0.000 0.987 174 T CA -0.452 61.551 62.100 -0.161 0.000 1.109 174 T CB 0.286 68.969 68.868 -0.307 0.000 0.932 174 T HN 0.365 nan 8.240 nan 0.000 0.518 175 N N 3.321 121.987 118.700 -0.056 0.000 2.412 175 N HA 0.003 4.737 4.740 -0.010 0.000 0.254 175 N C -1.691 173.809 175.510 -0.018 0.000 1.232 175 N CA -1.471 51.577 53.050 -0.002 0.000 0.880 175 N CB 1.207 39.692 38.487 -0.003 0.000 1.076 175 N HN 0.219 nan 8.380 nan 0.000 0.458 176 P HA -0.120 nan 4.420 nan 0.000 0.219 176 P C 1.158 178.451 177.300 -0.013 0.000 1.146 176 P CA 1.503 64.606 63.100 0.005 0.000 0.808 176 P CB -0.017 31.696 31.700 0.020 0.000 0.779 177 T N -5.101 109.444 114.554 -0.015 0.000 3.007 177 T HA 0.104 4.448 4.350 -0.010 0.000 0.270 177 T C 1.708 176.384 174.700 -0.040 0.000 1.107 177 T CA 1.059 63.146 62.100 -0.022 0.000 1.118 177 T CB -1.080 67.779 68.868 -0.015 0.000 0.889 177 T HN 0.255 nan 8.240 nan 0.000 0.506 178 G N 1.108 109.871 108.800 -0.062 0.000 2.199 178 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.254 178 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.254 178 G C -0.006 174.826 174.900 -0.113 0.000 0.982 178 G CA 0.129 45.170 45.100 -0.099 0.000 0.632 178 G HN 0.686 nan 8.290 nan 0.000 0.529 179 D N 1.191 121.545 120.400 -0.077 0.000 2.619 179 D HA 0.537 5.171 4.640 -0.010 0.000 0.224 179 D C 1.099 177.360 176.300 -0.065 0.000 1.133 179 D CA 1.829 55.794 54.000 -0.059 0.000 1.017 179 D CB -0.580 40.204 40.800 -0.027 0.000 1.077 179 D HN 1.467 nan 8.370 nan 0.000 0.503 180 G N 1.368 110.087 108.800 -0.134 0.000 2.728 180 G HA2 -0.233 3.721 3.960 -0.010 0.000 0.294 180 G HA3 -0.233 3.721 3.960 -0.010 0.000 0.294 180 G C -0.674 174.102 174.900 -0.206 0.000 1.342 180 G CA -0.685 44.332 45.100 -0.138 0.000 0.866 180 G HN 0.294 nan 8.290 nan 0.000 0.534 181 W N -0.969 120.346 121.300 0.026 0.000 2.313 181 W HA 0.607 5.258 4.660 -0.014 0.000 0.328 181 W C 0.357 176.902 176.519 0.043 0.000 1.197 181 W CA -0.557 56.809 57.345 0.034 0.000 1.235 181 W CB 1.315 30.793 29.460 0.030 0.000 1.158 181 W HN 0.467 nan 8.180 nan 0.000 0.578 182 L N 3.659 125.071 121.223 0.315 0.000 2.264 182 L HA 0.223 4.557 4.340 -0.010 0.000 0.287 182 L C 0.878 177.879 176.870 0.219 0.000 1.039 182 L CA -0.109 54.862 54.840 0.219 0.000 0.829 182 L CB 0.945 43.110 42.059 0.177 0.000 1.211 182 L HN 0.476 nan 8.230 nan 0.000 0.427 183 Q N 1.551 121.450 119.800 0.164 0.000 2.250 183 Q HA 0.143 4.477 4.340 -0.010 0.000 0.200 183 Q C -0.467 175.569 176.000 0.061 0.000 0.941 183 Q CA 0.831 56.696 55.803 0.103 0.000 0.872 183 Q CB 0.413 29.193 28.738 0.070 0.000 0.965 183 Q HN 0.651 nan 8.270 nan 0.000 0.480 184 D N 1.458 121.896 120.400 0.063 0.000 2.467 184 D HA 0.225 4.859 4.640 -0.010 0.000 0.220 184 D C -0.437 175.861 176.300 -0.004 0.000 1.103 184 D CA -0.105 53.895 54.000 0.002 0.000 0.886 184 D CB 1.803 42.618 40.800 0.026 0.000 1.025 184 D HN -0.181 nan 8.370 nan 0.000 0.514 185 V N 3.168 123.038 119.914 -0.072 0.000 2.644 185 V HA 0.188 4.302 4.120 -0.010 0.000 0.295 185 V C 0.283 176.234 176.094 -0.238 0.000 1.053 185 V CA -0.425 61.862 62.300 -0.022 0.000 0.987 185 V CB 1.592 33.434 31.823 0.033 0.000 1.006 185 V HN 0.500 nan 8.190 nan 0.000 0.472 186 H N 2.569 121.686 119.070 0.077 0.000 2.538 186 H HA 0.682 5.234 4.556 -0.006 0.000 0.353 186 H C -0.721 174.588 175.328 -0.032 0.000 1.109 186 H CA -0.392 55.663 56.048 0.012 0.000 1.192 186 H CB 2.205 32.065 29.762 0.163 0.000 1.555 186 H HN 0.567 nan 8.280 nan 0.000 0.518 187 V N 0.674 120.488 119.914 -0.166 0.000 2.962 187 V HA 0.485 4.599 4.120 -0.010 0.000 0.313 187 V C -1.356 174.504 176.094 -0.391 0.000 1.099 187 V CA -0.853 61.392 62.300 -0.092 0.000 0.971 187 V CB 2.311 34.235 31.823 0.168 0.000 1.028 187 V HN 0.687 nan 8.190 nan 0.000 0.430 188 Y N 2.502 122.817 120.300 0.025 0.000 2.501 188 Y HA 0.452 4.998 4.550 -0.006 0.000 0.331 188 Y C -2.457 173.399 175.900 -0.074 0.000 0.950 188 Y CA -1.997 56.121 58.100 0.031 0.000 1.120 188 Y CB 1.074 39.548 38.460 0.024 0.000 1.154 188 Y HN 0.539 nan 8.280 nan 0.000 0.630 189 P HA 0.044 nan 4.420 nan 0.000 0.268 189 P C -0.436 176.938 177.300 0.123 0.000 1.204 189 P CA -0.129 62.940 63.100 -0.052 0.000 0.768 189 P CB 1.376 33.154 31.700 0.130 0.000 0.842 190 K N 2.785 123.222 120.400 0.062 0.000 2.130 190 K HA 0.357 4.671 4.320 -0.010 0.000 0.268 190 K C 0.517 177.172 176.600 0.090 0.000 0.983 190 K CA -0.360 55.946 56.287 0.032 0.000 0.893 190 K CB 0.562 33.047 32.500 -0.025 0.000 1.066 190 K HN 0.620 nan 8.250 nan 0.000 0.450 191 H N -0.264 118.856 119.070 0.084 0.000 2.907 191 H HA 0.579 5.128 4.556 -0.011 0.000 0.361 191 H C -1.024 174.336 175.328 0.054 0.000 1.194 191 H CA -1.091 54.997 56.048 0.065 0.000 1.152 191 H CB 1.337 31.144 29.762 0.076 0.000 1.867 191 H HN 0.310 nan 8.280 nan 0.000 0.561 192 Q N 0.519 120.423 119.800 0.172 0.000 2.353 192 Q HA 0.614 4.949 4.340 -0.010 0.000 0.268 192 Q C -0.615 175.521 176.000 0.228 0.000 1.045 192 Q CA -0.753 55.120 55.803 0.117 0.000 0.811 192 Q CB 2.530 31.308 28.738 0.068 0.000 1.305 192 Q HN 0.830 nan 8.270 nan 0.000 0.447 193 A N 2.380 125.314 122.820 0.189 0.000 2.386 193 A HA 0.550 4.864 4.320 -0.010 0.000 0.248 193 A C -0.760 176.923 177.584 0.166 0.000 1.082 193 A CA -0.324 51.825 52.037 0.187 0.000 0.789 193 A CB 0.285 19.372 19.000 0.145 0.000 1.025 193 A HN 0.718 nan 8.150 nan 0.000 0.490 194 L N 1.639 122.954 121.223 0.152 0.000 2.295 194 L HA 0.321 4.655 4.340 -0.010 0.000 0.285 194 L C 0.436 177.373 176.870 0.112 0.000 1.035 194 L CA -0.236 54.693 54.840 0.150 0.000 0.806 194 L CB 1.795 43.934 42.059 0.133 0.000 1.214 194 L HN 0.706 nan 8.230 nan 0.000 0.426 195 S N 1.490 117.257 115.700 0.111 0.000 2.592 195 S HA 0.074 4.538 4.470 -0.010 0.000 0.271 195 S C -0.058 174.576 174.600 0.057 0.000 1.326 195 S CA -0.544 57.703 58.200 0.078 0.000 1.024 195 S CB 0.956 64.204 63.200 0.080 0.000 0.921 195 S HN 0.565 nan 8.310 nan 0.000 0.527 196 E N 2.513 122.730 120.200 0.028 0.000 2.351 196 E HA 0.112 4.456 4.350 -0.010 0.000 0.266 196 E C -2.353 174.246 176.600 -0.000 0.000 1.031 196 E CA -1.610 54.786 56.400 -0.007 0.000 0.911 196 E CB 0.235 29.918 29.700 -0.028 0.000 0.986 196 E HN 0.169 nan 8.360 nan 0.000 0.446 197 P HA -0.038 nan 4.420 nan 0.000 0.269 197 P C -1.134 176.161 177.300 -0.009 0.000 1.215 197 P CA -0.218 62.888 63.100 0.011 0.000 0.780 197 P CB 0.679 32.388 31.700 0.015 0.000 0.898 198 V N 3.178 123.098 119.914 0.010 0.000 2.328 198 V HA 0.253 4.367 4.120 -0.010 0.000 0.278 198 V C 0.392 176.492 176.094 0.009 0.000 1.021 198 V CA -0.379 61.924 62.300 0.005 0.000 0.838 198 V CB 0.667 32.500 31.823 0.016 0.000 0.999 198 V HN 0.426 nan 8.190 nan 0.000 0.447 199 K N 3.900 124.296 120.400 -0.007 0.000 2.183 199 K HA 0.670 4.984 4.320 -0.010 0.000 0.274 199 K C -0.036 176.577 176.600 0.021 0.000 1.009 199 K CA -0.276 56.009 56.287 -0.004 0.000 0.888 199 K CB 1.305 33.773 32.500 -0.053 0.000 1.078 199 K HN 0.854 nan 8.250 nan 0.000 0.459 200 T N -0.224 114.360 114.554 0.051 0.000 2.916 200 T HA 0.771 5.115 4.350 -0.010 0.000 0.292 200 T C -0.811 173.975 174.700 0.144 0.000 1.064 200 T CA -1.103 61.043 62.100 0.078 0.000 1.011 200 T CB 1.773 70.668 68.868 0.044 0.000 1.152 200 T HN 0.521 nan 8.240 nan 0.000 0.510 201 A N 0.848 123.747 122.820 0.132 0.000 2.350 201 A HA 0.822 5.136 4.320 -0.010 0.000 0.324 201 A C -0.819 176.767 177.584 0.002 0.000 1.118 201 A CA -0.778 51.276 52.037 0.029 0.000 0.783 201 A CB 1.423 20.487 19.000 0.106 0.000 1.236 201 A HN 0.897 nan 8.150 nan 0.000 0.457 202 V N 1.607 121.451 119.914 -0.117 0.000 2.789 202 V HA 0.319 4.433 4.120 -0.010 0.000 0.311 202 V C -0.974 175.112 176.094 -0.013 0.000 1.073 202 V CA -0.688 61.587 62.300 -0.042 0.000 0.921 202 V CB 2.128 33.899 31.823 -0.087 0.000 1.009 202 V HN 0.975 nan 8.190 nan 0.000 0.426 203 D N 5.696 126.155 120.400 0.099 0.000 2.336 203 D HA 0.297 4.931 4.640 -0.010 0.000 0.249 203 D C -1.284 175.018 176.300 0.003 0.000 1.213 203 D CA -1.760 52.319 54.000 0.132 0.000 0.870 203 D CB 1.817 42.664 40.800 0.078 0.000 1.076 203 D HN 0.287 nan 8.370 nan 0.000 0.483 204 P HA 0.073 nan 4.420 nan 0.000 0.241 204 P C -0.334 176.949 177.300 -0.029 0.000 1.191 204 P CA 0.346 63.415 63.100 -0.052 0.000 0.771 204 P CB 0.634 32.284 31.700 -0.084 0.000 0.929 205 D N -0.315 120.076 120.400 -0.015 0.000 2.736 205 D HA 0.342 4.976 4.640 -0.010 0.000 0.243 205 D C -0.011 176.275 176.300 -0.023 0.000 1.304 205 D CA -0.521 53.471 54.000 -0.014 0.000 0.934 205 D CB 2.141 42.939 40.800 -0.003 0.000 1.382 205 D HN -0.161 nan 8.370 nan 0.000 0.571 206 A N 2.816 125.616 122.820 -0.033 0.000 2.238 206 A HA 0.043 4.357 4.320 -0.010 0.000 0.208 206 A C 1.754 179.310 177.584 -0.047 0.000 1.177 206 A CA 0.598 52.603 52.037 -0.053 0.000 0.804 206 A CB -0.086 18.886 19.000 -0.048 0.000 0.823 206 A HN 0.601 nan 8.150 nan 0.000 0.482 207 T N -0.190 114.350 114.554 -0.024 0.000 2.720 207 T HA -0.140 4.204 4.350 -0.010 0.000 0.268 207 T C 0.994 175.689 174.700 -0.009 0.000 1.037 207 T CA 1.672 63.768 62.100 -0.007 0.000 1.144 207 T CB -0.093 68.780 68.868 0.008 0.000 0.864 207 T HN 0.685 nan 8.240 nan 0.000 0.444 208 Q N 0.926 120.708 119.800 -0.029 0.000 2.337 208 Q HA 0.339 4.673 4.340 -0.010 0.000 0.270 208 Q C -3.019 172.847 176.000 -0.223 0.000 1.043 208 Q CA -2.664 53.104 55.803 -0.058 0.000 0.794 208 Q CB 2.204 30.960 28.738 0.030 0.000 1.281 208 Q HN 0.007 nan 8.270 nan 0.000 0.446 209 P HA 0.128 nan 4.420 nan 0.000 0.266 209 P C 0.008 176.845 177.300 -0.771 0.000 1.195 209 P CA 1.158 63.801 63.100 -0.761 0.000 0.768 209 P CB 0.667 31.561 31.700 -1.343 0.000 0.838 210 G N 2.345 110.822 108.800 -0.537 0.000 2.645 210 G HA2 -0.150 3.804 3.960 -0.010 0.000 0.239 210 G HA3 -0.150 3.804 3.960 -0.010 0.000 0.239 210 G C -0.650 174.194 174.900 -0.094 0.000 1.331 210 G CA -0.100 44.761 45.100 -0.397 0.000 0.890 210 G HN 0.497 nan 8.290 nan 0.000 0.572 211 F N -1.098 118.987 119.950 0.225 0.000 2.646 211 F HA 0.728 5.249 4.527 -0.010 0.000 0.336 211 F C 0.465 176.347 175.800 0.136 0.000 1.437 211 F CA -0.612 57.407 58.000 0.032 0.000 1.142 211 F CB 0.303 39.232 39.000 -0.118 0.000 1.530 211 F HN 0.441 nan 8.300 nan 0.000 0.591 212 S N 0.613 116.468 115.700 0.259 0.000 2.580 212 S HA 0.240 4.704 4.470 -0.010 0.000 0.266 212 S C 0.548 175.370 174.600 0.370 0.000 1.354 212 S CA -0.595 57.819 58.200 0.357 0.000 1.008 212 S CB 1.115 64.490 63.200 0.290 0.000 0.898 212 S HN 0.341 nan 8.310 nan 0.000 0.555 213 V N 2.187 122.335 119.914 0.390 0.000 2.584 213 V HA 0.290 4.405 4.120 -0.010 0.000 0.303 213 V C 1.481 177.682 176.094 0.178 0.000 1.035 213 V CA 1.695 64.135 62.300 0.234 0.000 1.172 213 V CB -0.296 31.627 31.823 0.167 0.000 0.896 213 V HN 1.262 nan 8.190 nan 0.000 0.486 214 G N 3.519 112.400 108.800 0.136 0.000 2.201 214 G HA2 -0.137 3.818 3.960 -0.010 0.000 0.212 214 G HA3 -0.137 3.818 3.960 -0.010 0.000 0.212 214 G C 0.028 174.987 174.900 0.099 0.000 0.994 214 G CA 0.059 45.222 45.100 0.106 0.000 0.644 214 G HN 0.617 nan 8.290 nan 0.000 0.508 215 E N 0.066 120.340 120.200 0.123 0.000 2.316 215 E HA 0.465 4.809 4.350 -0.010 0.000 0.258 215 E C -0.674 175.975 176.600 0.081 0.000 0.952 215 E CA -1.053 55.409 56.400 0.103 0.000 0.818 215 E CB 0.875 30.655 29.700 0.134 0.000 1.260 215 E HN 0.170 nan 8.360 nan 0.000 0.416 216 N N 0.566 119.288 118.700 0.037 0.000 2.473 216 N HA 0.243 4.978 4.740 -0.010 0.000 0.291 216 N C -0.795 174.631 175.510 -0.139 0.000 1.083 216 N CA -0.322 52.703 53.050 -0.042 0.000 0.951 216 N CB 2.041 40.494 38.487 -0.055 0.000 1.164 216 N HN 0.139 nan 8.380 nan 0.000 0.480 217 V N 0.932 120.617 119.914 -0.381 0.000 2.837 217 V HA 0.414 4.528 4.120 -0.010 0.000 0.310 217 V C -0.267 175.368 176.094 -0.766 0.000 1.059 217 V CA -0.532 61.213 62.300 -0.925 0.000 1.004 217 V CB 1.547 32.497 31.823 -1.454 0.000 1.045 217 V HN 0.649 nan 8.190 nan 0.000 0.465 218 K N 3.876 123.757 120.400 -0.865 0.000 2.378 218 K HA 0.535 4.849 4.320 -0.010 0.000 0.252 218 K C -2.088 173.983 176.600 -0.883 0.000 0.931 218 K CA -0.573 55.297 56.287 -0.695 0.000 0.794 218 K CB 1.597 33.874 32.500 -0.372 0.000 1.181 218 K HN 0.659 nan 8.250 nan 0.000 0.425 219 Y N 1.467 121.341 120.300 -0.711 0.000 2.468 219 Y HA 0.483 5.027 4.550 -0.009 0.000 0.342 219 Y C -0.189 175.452 175.900 -0.431 0.000 1.021 219 Y CA -0.908 56.824 58.100 -0.614 0.000 1.079 219 Y CB 1.946 39.917 38.460 -0.815 0.000 1.226 219 Y HN 0.461 nan 8.280 nan 0.000 0.460 220 R N 1.658 122.148 120.500 -0.017 0.000 2.502 220 R HA 0.753 5.087 4.340 -0.010 0.000 0.300 220 R C -2.382 173.950 176.300 0.053 0.000 0.984 220 R CA -0.587 55.521 56.100 0.014 0.000 0.882 220 R CB 1.325 31.626 30.300 0.002 0.000 1.180 220 R HN 0.575 nan 8.270 nan 0.000 0.444 221 V N 3.654 123.619 119.914 0.086 0.000 2.376 221 V HA 0.545 4.659 4.120 -0.010 0.000 0.287 221 V C -0.333 175.808 176.094 0.079 0.000 1.015 221 V CA -0.762 61.589 62.300 0.084 0.000 0.834 221 V CB 1.408 33.304 31.823 0.122 0.000 1.001 221 V HN 0.873 nan 8.190 nan 0.000 0.428 222 A N 3.642 126.498 122.820 0.060 0.000 2.258 222 A HA 0.770 5.084 4.320 -0.010 0.000 0.316 222 A C 0.146 177.773 177.584 0.071 0.000 1.279 222 A CA -0.336 51.738 52.037 0.061 0.000 0.876 222 A CB 0.581 19.609 19.000 0.046 0.000 1.170 222 A HN 0.674 nan 8.150 nan 0.000 0.520 223 T N 3.209 117.822 114.554 0.097 0.000 2.792 223 T HA 0.328 4.672 4.350 -0.010 0.000 0.280 223 T C -0.147 174.633 174.700 0.134 0.000 0.990 223 T CA -0.486 61.694 62.100 0.132 0.000 0.960 223 T CB 1.015 70.005 68.868 0.204 0.000 0.939 223 T HN 0.609 nan 8.240 nan 0.000 0.439 224 K N 2.656 123.133 120.400 0.130 0.000 2.249 224 K HA 0.329 4.643 4.320 -0.010 0.000 0.280 224 K C -0.035 176.657 176.600 0.152 0.000 1.033 224 K CA -0.705 55.651 56.287 0.114 0.000 0.946 224 K CB 0.677 33.237 32.500 0.101 0.000 1.005 224 K HN 0.401 nan 8.250 nan 0.000 0.469 225 I N 6.217 126.833 120.570 0.077 0.000 2.379 225 I HA 0.115 4.279 4.170 -0.010 0.000 0.290 225 I C -1.735 174.488 176.117 0.176 0.000 1.063 225 I CA -2.819 58.508 61.300 0.044 0.000 1.351 225 I CB 0.107 38.045 38.000 -0.104 0.000 1.410 225 I HN 0.383 nan 8.210 nan 0.000 0.505 226 P HA 0.103 nan 4.420 nan 0.000 0.274 226 P C -0.253 177.192 177.300 0.241 0.000 1.231 226 P CA -0.424 62.831 63.100 0.257 0.000 0.790 226 P CB 1.063 32.936 31.700 0.289 0.000 0.951 227 E N 2.057 122.339 120.200 0.136 0.000 2.290 227 E HA 0.235 4.579 4.350 -0.010 0.000 0.277 227 E C -0.040 176.578 176.600 0.030 0.000 1.035 227 E CA -0.532 55.917 56.400 0.082 0.000 0.873 227 E CB 0.048 29.777 29.700 0.048 0.000 1.029 227 E HN 0.377 nan 8.360 nan 0.000 0.419 228 I N 0.704 121.247 120.570 -0.045 0.000 2.863 228 I HA 0.658 4.822 4.170 -0.010 0.000 0.311 228 I C -0.011 176.051 176.117 -0.092 0.000 1.026 228 I CA -1.349 59.872 61.300 -0.133 0.000 1.077 228 I CB 1.559 39.327 38.000 -0.386 0.000 1.262 228 I HN 0.526 nan 8.210 nan 0.000 0.461 229 A N 3.189 125.958 122.820 -0.085 0.000 2.584 229 A HA 0.149 4.463 4.320 -0.010 0.000 0.239 229 A C 0.614 178.165 177.584 -0.055 0.000 1.043 229 A CA 0.157 52.160 52.037 -0.057 0.000 0.756 229 A CB -0.637 18.334 19.000 -0.047 0.000 0.963 229 A HN 0.773 nan 8.150 nan 0.000 0.511 230 S N 2.213 117.891 115.700 -0.037 0.000 2.558 230 S HA 0.075 4.539 4.470 -0.010 0.000 0.291 230 S C 1.095 175.680 174.600 -0.026 0.000 1.306 230 S CA 0.714 58.898 58.200 -0.028 0.000 1.056 230 S CB -0.192 62.996 63.200 -0.020 0.000 0.836 230 S HN 0.886 nan 8.310 nan 0.000 0.504 231 N N -1.002 117.686 118.700 -0.020 0.000 2.732 231 N HA -0.208 4.526 4.740 -0.010 0.000 0.250 231 N C 0.035 175.535 175.510 -0.017 0.000 1.097 231 N CA 1.099 54.141 53.050 -0.013 0.000 0.812 231 N CB -1.528 36.954 38.487 -0.008 0.000 1.148 231 N HN 0.799 nan 8.380 nan 0.000 0.572 232 T N -2.318 112.214 114.554 -0.037 0.000 2.927 232 T HA 0.586 4.930 4.350 -0.010 0.000 0.281 232 T C -0.085 174.575 174.700 -0.065 0.000 0.998 232 T CA -0.690 61.382 62.100 -0.048 0.000 1.019 232 T CB 2.319 71.147 68.868 -0.067 0.000 1.061 232 T HN -0.077 nan 8.240 nan 0.000 0.518 233 K N 0.564 120.935 120.400 -0.049 0.000 2.328 233 K HA 0.447 4.761 4.320 -0.010 0.000 0.246 233 K C -0.749 175.830 176.600 -0.035 0.000 0.955 233 K CA -0.734 55.545 56.287 -0.014 0.000 0.817 233 K CB 1.657 34.193 32.500 0.059 0.000 1.208 233 K HN 0.614 nan 8.250 nan 0.000 0.432 234 F N 1.728 121.717 119.950 0.065 0.000 2.563 234 F HA -0.030 4.491 4.527 -0.009 0.000 0.363 234 F C 1.899 177.748 175.800 0.083 0.000 1.123 234 F CA 0.533 58.590 58.000 0.094 0.000 1.307 234 F CB 0.477 39.550 39.000 0.120 0.000 1.115 234 F HN 0.592 nan 8.300 nan 0.000 0.592 235 E N 1.284 121.641 120.200 0.261 0.000 2.208 235 E HA 0.177 4.521 4.350 -0.010 0.000 0.193 235 E C 0.943 177.637 176.600 0.157 0.000 0.988 235 E CA 0.586 57.084 56.400 0.163 0.000 0.828 235 E CB 0.140 29.909 29.700 0.115 0.000 0.763 235 E HN 0.818 nan 8.360 nan 0.000 0.478 236 G N -0.059 108.873 108.800 0.220 0.000 2.322 236 G HA2 0.372 4.326 3.960 -0.010 0.000 0.295 236 G HA3 0.372 4.326 3.960 -0.010 0.000 0.295 236 G C -2.070 172.968 174.900 0.230 0.000 1.369 236 G CA -0.963 44.233 45.100 0.160 0.000 0.821 236 G HN 0.036 nan 8.290 nan 0.000 0.536 237 F N 0.880 120.804 119.950 -0.042 0.000 3.240 237 F HA 0.566 5.087 4.527 -0.010 0.000 0.370 237 F C -0.424 175.350 175.800 -0.044 0.000 1.271 237 F CA -0.253 57.698 58.000 -0.082 0.000 1.224 237 F CB 2.016 40.893 39.000 -0.206 0.000 1.624 237 F HN 0.504 nan 8.300 nan 0.000 0.658 238 T N 4.828 119.269 114.554 -0.187 0.000 2.807 238 T HA 0.652 4.996 4.350 -0.010 0.000 0.279 238 T C -1.040 173.652 174.700 -0.014 0.000 0.993 238 T CA -0.610 61.466 62.100 -0.040 0.000 0.970 238 T CB 1.936 70.782 68.868 -0.037 0.000 0.950 238 T HN 0.184 nan 8.240 nan 0.000 0.441 239 V N 2.733 122.705 119.914 0.096 0.000 2.378 239 V HA 0.804 4.918 4.120 -0.010 0.000 0.288 239 V C -0.006 176.190 176.094 0.170 0.000 1.016 239 V CA -0.720 61.663 62.300 0.138 0.000 0.840 239 V CB 1.124 33.020 31.823 0.122 0.000 0.994 239 V HN 1.085 nan 8.190 nan 0.000 0.431 240 A N 3.534 126.493 122.820 0.231 0.000 2.374 240 A HA 0.856 5.170 4.320 -0.010 0.000 0.317 240 A C -1.158 176.454 177.584 0.047 0.000 1.094 240 A CA -0.499 51.599 52.037 0.102 0.000 0.765 240 A CB 1.730 20.774 19.000 0.072 0.000 1.268 240 A HN 0.699 nan 8.150 nan 0.000 0.438 241 D N 1.164 121.516 120.400 -0.080 0.000 2.736 241 D HA 0.202 4.836 4.640 -0.010 0.000 0.243 241 D C -1.108 175.103 176.300 -0.148 0.000 1.304 241 D CA -0.289 53.681 54.000 -0.050 0.000 0.934 241 D CB 1.327 42.106 40.800 -0.035 0.000 1.382 241 D HN 0.483 nan 8.370 nan 0.000 0.571 242 K N 4.939 125.271 120.400 -0.113 0.000 2.231 242 K HA 0.239 4.553 4.320 -0.010 0.000 0.275 242 K C -0.185 176.369 176.600 -0.078 0.000 1.105 242 K CA -0.607 55.592 56.287 -0.148 0.000 0.931 242 K CB 0.325 32.725 32.500 -0.167 0.000 1.296 242 K HN 0.287 nan 8.250 nan 0.000 0.446 243 L N 6.338 127.516 121.223 -0.075 0.000 2.506 243 L HA 0.091 4.425 4.340 -0.010 0.000 0.281 243 L C -1.815 175.052 176.870 -0.005 0.000 1.228 243 L CA -1.110 53.729 54.840 -0.001 0.000 0.850 243 L CB -0.266 41.818 42.059 0.042 0.000 1.110 243 L HN 0.620 nan 8.230 nan 0.000 0.496 244 P HA -0.016 nan 4.420 nan 0.000 0.269 244 P C -0.109 177.193 177.300 0.004 0.000 1.215 244 P CA -0.165 62.942 63.100 0.011 0.000 0.780 244 P CB 0.559 32.276 31.700 0.029 0.000 0.898 245 A N 2.179 124.992 122.820 -0.011 0.000 2.070 245 A HA -0.175 4.139 4.320 -0.010 0.000 0.220 245 A C 1.713 179.286 177.584 -0.019 0.000 1.159 245 A CA 1.455 53.482 52.037 -0.017 0.000 0.656 245 A CB -1.010 17.977 19.000 -0.021 0.000 0.800 245 A HN 0.556 nan 8.150 nan 0.000 0.453 246 E N -0.437 119.746 120.200 -0.028 0.000 2.482 246 E HA 0.125 4.469 4.350 -0.010 0.000 0.196 246 E C 0.002 176.590 176.600 -0.020 0.000 1.047 246 E CA 0.158 56.530 56.400 -0.046 0.000 0.869 246 E CB -0.098 29.539 29.700 -0.105 0.000 0.836 246 E HN 0.605 nan 8.360 nan 0.000 0.520 247 L N 0.234 121.462 121.223 0.009 0.000 2.325 247 L HA 0.450 4.784 4.340 -0.010 0.000 0.279 247 L C 1.011 177.894 176.870 0.022 0.000 1.054 247 L CA -1.015 53.843 54.840 0.031 0.000 0.804 247 L CB 1.300 43.408 42.059 0.082 0.000 1.200 247 L HN 0.050 nan 8.230 nan 0.000 0.436 248 G N 1.763 110.577 108.800 0.023 0.000 2.553 248 G HA2 0.239 4.193 3.960 -0.010 0.000 0.278 248 G HA3 0.239 4.193 3.960 -0.010 0.000 0.278 248 G C -0.361 174.551 174.900 0.019 0.000 1.349 248 G CA -0.659 44.450 45.100 0.016 0.000 1.037 248 G HN 0.538 nan 8.290 nan 0.000 0.508 249 K N 0.842 121.247 120.400 0.007 0.000 2.295 249 K HA 0.208 4.522 4.320 -0.010 0.000 0.270 249 K C -2.242 174.370 176.600 0.019 0.000 1.011 249 K CA -1.057 55.228 56.287 -0.003 0.000 0.953 249 K CB 0.792 33.283 32.500 -0.014 0.000 0.956 249 K HN 0.180 nan 8.250 nan 0.000 0.477 250 P HA -0.062 nan 4.420 nan 0.000 0.268 250 P C -0.803 176.523 177.300 0.043 0.000 1.205 250 P CA -0.178 62.963 63.100 0.069 0.000 0.771 250 P CB 0.414 32.116 31.700 0.003 0.000 0.858 251 D N 1.904 122.340 120.400 0.060 0.000 2.382 251 D HA -0.009 4.625 4.640 -0.010 0.000 0.259 251 D C 0.724 177.046 176.300 0.037 0.000 1.224 251 D CA 0.383 54.406 54.000 0.038 0.000 0.894 251 D CB 0.309 41.130 40.800 0.033 0.000 1.127 251 D HN 0.225 nan 8.370 nan 0.000 0.487 252 T N 3.185 117.751 114.554 0.020 0.000 2.737 252 T HA -0.206 4.138 4.350 -0.010 0.000 0.269 252 T C 1.345 176.058 174.700 0.023 0.000 1.040 252 T CA 1.434 63.544 62.100 0.016 0.000 1.142 252 T CB -0.261 68.613 68.868 0.009 0.000 0.861 252 T HN 0.551 nan 8.240 nan 0.000 0.456 253 N N 0.294 119.008 118.700 0.023 0.000 2.461 253 N HA 0.071 4.805 4.740 -0.010 0.000 0.188 253 N C 1.261 176.787 175.510 0.027 0.000 1.134 253 N CA 0.367 53.430 53.050 0.021 0.000 0.878 253 N CB 0.166 38.662 38.487 0.016 0.000 0.972 253 N HN 0.341 nan 8.380 nan 0.000 0.456 254 K N 0.430 120.853 120.400 0.039 0.000 2.414 254 K HA 0.257 4.571 4.320 -0.010 0.000 0.204 254 K C -0.424 176.225 176.600 0.081 0.000 1.026 254 K CA -0.055 56.260 56.287 0.047 0.000 1.108 254 K CB 0.880 33.402 32.500 0.037 0.000 0.855 254 K HN 0.114 nan 8.250 nan 0.000 0.517 255 I N 2.506 123.126 120.570 0.083 0.000 2.325 255 I HA 0.060 4.225 4.170 -0.010 0.000 0.291 255 I C 0.382 176.545 176.117 0.076 0.000 1.019 255 I CA -0.237 61.127 61.300 0.107 0.000 1.302 255 I CB 1.136 39.175 38.000 0.065 0.000 1.401 255 I HN 0.025 nan 8.210 nan 0.000 0.485 256 T N 3.004 117.611 114.554 0.089 0.000 2.907 256 T HA 0.790 5.134 4.350 -0.010 0.000 0.292 256 T C -0.680 174.059 174.700 0.065 0.000 1.043 256 T CA -0.764 61.373 62.100 0.061 0.000 1.003 256 T CB 2.108 71.004 68.868 0.047 0.000 1.084 256 T HN 0.195 nan 8.240 nan 0.000 0.483 257 V N 2.454 122.394 119.914 0.044 0.000 2.623 257 V HA 0.758 4.872 4.120 -0.010 0.000 0.304 257 V C 0.002 176.107 176.094 0.018 0.000 1.054 257 V CA -0.705 61.618 62.300 0.038 0.000 0.882 257 V CB 1.740 33.582 31.823 0.033 0.000 1.002 257 V HN 1.342 nan 8.190 nan 0.000 0.424 258 T N 2.384 116.947 114.554 0.015 0.000 2.900 258 T HA 0.822 5.167 4.350 -0.010 0.000 0.295 258 T C -1.288 173.400 174.700 -0.020 0.000 1.044 258 T CA -0.752 61.348 62.100 -0.001 0.000 0.995 258 T CB 2.043 70.916 68.868 0.009 0.000 1.072 258 T HN 0.488 nan 8.240 nan 0.000 0.473 259 L N 2.600 123.795 121.223 -0.046 0.000 2.343 259 L HA 0.709 5.043 4.340 -0.010 0.000 0.278 259 L C 0.862 177.718 176.870 -0.022 0.000 0.996 259 L CA 0.986 55.776 54.840 -0.083 0.000 0.831 259 L CB 0.758 42.688 42.059 -0.215 0.000 1.232 259 L HN 1.284 nan 8.230 nan 0.000 0.413 260 G N 3.354 112.164 108.800 0.017 0.000 2.249 260 G HA2 -0.062 3.893 3.960 -0.010 0.000 0.273 260 G HA3 -0.062 3.893 3.960 -0.010 0.000 0.273 260 G C 1.026 175.949 174.900 0.038 0.000 1.036 260 G CA 0.580 45.714 45.100 0.056 0.000 0.824 260 G HN 2.059 nan 8.290 nan 0.000 0.504 261 G N -1.582 107.232 108.800 0.023 0.000 2.175 261 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.265 261 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.265 261 G C 0.349 175.259 174.900 0.017 0.000 0.979 261 G CA 1.395 46.506 45.100 0.019 0.000 0.663 261 G HN 1.030 nan 8.290 nan 0.000 0.533 262 K N 1.172 121.581 120.400 0.015 0.000 2.156 262 K HA 0.510 4.824 4.320 -0.010 0.000 0.254 262 K C -2.230 174.370 176.600 -0.001 0.000 0.950 262 K CA -2.035 54.259 56.287 0.012 0.000 0.849 262 K CB 2.202 34.716 32.500 0.023 0.000 1.100 262 K HN 0.041 nan 8.250 nan 0.000 0.434 263 P HA 0.104 nan 4.420 nan 0.000 0.272 263 P C -0.577 176.715 177.300 -0.013 0.000 1.223 263 P CA 0.069 63.167 63.100 -0.002 0.000 0.784 263 P CB 0.722 32.424 31.700 0.004 0.000 0.923 264 I N 1.517 122.076 120.570 -0.019 0.000 2.577 264 I HA 0.212 4.376 4.170 -0.010 0.000 0.305 264 I C 0.860 176.967 176.117 -0.016 0.000 0.986 264 I CA -1.051 60.230 61.300 -0.032 0.000 1.189 264 I CB 0.651 38.623 38.000 -0.047 0.000 1.355 264 I HN 0.203 nan 8.210 nan 0.000 0.476 265 N N 3.087 121.777 118.700 -0.017 0.000 2.386 265 N HA -0.077 4.657 4.740 -0.010 0.000 0.273 265 N C 1.270 176.777 175.510 -0.004 0.000 1.331 265 N CA 0.218 53.264 53.050 -0.006 0.000 0.891 265 N CB 0.674 39.158 38.487 -0.005 0.000 1.139 265 N HN 0.696 nan 8.380 nan 0.000 0.487 266 S N 0.950 116.650 115.700 0.001 0.000 2.419 266 S HA -0.187 4.277 4.470 -0.010 0.000 0.233 266 S C 1.875 176.479 174.600 0.006 0.000 1.016 266 S CA 1.536 59.738 58.200 0.004 0.000 0.974 266 S CB -0.482 62.722 63.200 0.007 0.000 0.786 266 S HN 0.657 nan 8.310 nan 0.000 0.492 267 T N -0.993 113.564 114.554 0.005 0.000 2.929 267 T HA -0.074 4.270 4.350 -0.010 0.000 0.271 267 T C 1.148 175.852 174.700 0.007 0.000 1.085 267 T CA 1.421 63.525 62.100 0.006 0.000 1.125 267 T CB -0.513 68.358 68.868 0.006 0.000 0.874 267 T HN 0.318 nan 8.240 nan 0.000 0.494 268 D N 0.601 121.003 120.400 0.004 0.000 2.354 268 D HA 0.189 4.823 4.640 -0.010 0.000 0.209 268 D C 0.086 176.389 176.300 0.006 0.000 1.015 268 D CA 0.179 54.181 54.000 0.003 0.000 0.867 268 D CB 0.429 41.225 40.800 -0.006 0.000 0.933 268 D HN 0.335 nan 8.370 nan 0.000 0.520 269 V N 0.899 120.817 119.914 0.007 0.000 2.357 269 V HA 0.295 4.409 4.120 -0.010 0.000 0.284 269 V C 0.085 176.191 176.094 0.020 0.000 1.018 269 V CA -0.780 61.529 62.300 0.014 0.000 0.841 269 V CB 1.700 33.529 31.823 0.009 0.000 0.991 269 V HN -0.115 nan 8.190 nan 0.000 0.437 270 S N 4.832 120.550 115.700 0.029 0.000 2.420 270 S HA 0.576 5.040 4.470 -0.010 0.000 0.313 270 S C -0.588 174.035 174.600 0.038 0.000 1.079 270 S CA -0.455 57.765 58.200 0.032 0.000 1.104 270 S CB 0.810 64.032 63.200 0.036 0.000 0.969 270 S HN 0.490 nan 8.310 nan 0.000 0.471 271 V N 6.371 126.302 119.914 0.029 0.000 2.370 271 V HA 0.519 4.633 4.120 -0.010 0.000 0.279 271 V C 0.123 176.231 176.094 0.023 0.000 1.029 271 V CA -0.495 61.816 62.300 0.019 0.000 0.870 271 V CB 1.171 32.998 31.823 0.008 0.000 0.984 271 V HN 0.869 nan 8.190 nan 0.000 0.451 272 Q N 2.679 122.498 119.800 0.032 0.000 2.397 272 Q HA 0.698 5.032 4.340 -0.010 0.000 0.275 272 Q C -0.788 175.213 176.000 0.002 0.000 1.090 272 Q CA -0.604 55.240 55.803 0.068 0.000 0.809 272 Q CB 2.782 31.621 28.738 0.168 0.000 1.362 272 Q HN 0.886 nan 8.270 nan 0.000 0.431 273 T N -0.314 114.240 114.554 -0.001 0.000 2.887 273 T HA 0.760 5.104 4.350 -0.010 0.000 0.288 273 T C -1.034 173.674 174.700 0.013 0.000 1.021 273 T CA -0.506 61.514 62.100 -0.133 0.000 1.000 273 T CB 0.904 69.692 68.868 -0.134 0.000 1.034 273 T HN 0.532 nan 8.240 nan 0.000 0.467 274 Y N -0.901 119.367 120.300 -0.052 0.000 2.571 274 Y HA 0.684 5.228 4.550 -0.010 0.000 0.341 274 Y C -0.753 175.116 175.900 -0.053 0.000 1.076 274 Y CA -1.551 56.523 58.100 -0.044 0.000 1.029 274 Y CB 1.171 39.609 38.460 -0.037 0.000 1.308 274 Y HN 0.399 nan 8.280 nan 0.000 0.461 275 Q N 1.789 121.648 119.800 0.099 0.000 2.267 275 Q HA 0.519 4.853 4.340 -0.010 0.000 0.255 275 Q C -1.071 174.967 176.000 0.063 0.000 0.923 275 Q CA -0.643 55.177 55.803 0.029 0.000 0.925 275 Q CB 2.306 31.054 28.738 0.018 0.000 1.195 275 Q HN 0.667 nan 8.270 nan 0.000 0.417 276 V N 2.578 122.501 119.914 0.014 0.000 2.349 276 V HA 0.498 4.612 4.120 -0.010 0.000 0.284 276 V C 0.903 176.986 176.094 -0.019 0.000 1.014 276 V CA 0.230 62.535 62.300 0.009 0.000 0.826 276 V CB 0.776 32.595 31.823 -0.007 0.000 1.009 276 V HN 1.029 nan 8.190 nan 0.000 0.431 277 G N 5.439 114.231 108.800 -0.013 0.000 2.651 277 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.315 277 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.315 277 G C 0.486 175.375 174.900 -0.018 0.000 1.258 277 G CA 0.756 45.846 45.100 -0.017 0.000 1.002 277 G HN 0.980 nan 8.290 nan 0.000 0.551 278 D N 1.155 121.542 120.400 -0.021 0.000 2.358 278 D HA 0.251 4.885 4.640 -0.010 0.000 0.224 278 D C 0.996 177.280 176.300 -0.027 0.000 1.123 278 D CA 0.150 54.137 54.000 -0.021 0.000 0.833 278 D CB 0.002 40.792 40.800 -0.018 0.000 0.946 278 D HN 0.636 nan 8.370 nan 0.000 0.505 279 R N -0.643 119.834 120.500 -0.037 0.000 2.670 279 R HA 0.527 4.861 4.340 -0.010 0.000 0.289 279 R C -0.684 175.570 176.300 -0.077 0.000 0.965 279 R CA -0.665 55.404 56.100 -0.052 0.000 0.899 279 R CB 1.823 32.088 30.300 -0.058 0.000 1.173 279 R HN -0.130 nan 8.270 nan 0.000 0.456 280 T N 2.087 116.585 114.554 -0.092 0.000 2.780 280 T HA 0.231 4.575 4.350 -0.010 0.000 0.294 280 T C -0.029 174.529 174.700 -0.238 0.000 0.949 280 T CA -0.481 61.529 62.100 -0.150 0.000 1.074 280 T CB 1.051 69.846 68.868 -0.123 0.000 0.910 280 T HN 0.124 nan 8.240 nan 0.000 0.501 281 V N 4.883 124.555 119.914 -0.402 0.000 2.407 281 V HA 0.390 4.504 4.120 -0.010 0.000 0.278 281 V C -0.065 175.644 176.094 -0.642 0.000 1.037 281 V CA -0.878 61.084 62.300 -0.562 0.000 0.900 281 V CB 1.239 32.556 31.823 -0.842 0.000 0.983 281 V HN 0.648 nan 8.190 nan 0.000 0.459 282 L N 4.796 125.732 121.223 -0.478 0.000 2.295 282 L HA 0.767 5.101 4.340 -0.010 0.000 0.285 282 L C -0.027 176.669 176.870 -0.289 0.000 1.035 282 L CA 0.610 55.198 54.840 -0.421 0.000 0.806 282 L CB 1.737 43.447 42.059 -0.581 0.000 1.214 282 L HN 0.687 nan 8.230 nan 0.000 0.426 283 S N 3.951 119.557 115.700 -0.157 0.000 2.557 283 S HA 0.818 5.282 4.470 -0.010 0.000 0.291 283 S C -1.458 173.164 174.600 0.036 0.000 1.116 283 S CA -0.531 57.677 58.200 0.013 0.000 0.992 283 S CB 1.322 64.633 63.200 0.185 0.000 1.028 283 S HN 0.478 nan 8.310 nan 0.000 0.484 284 V N 4.951 124.901 119.914 0.061 0.000 2.487 284 V HA 0.579 4.693 4.120 -0.010 0.000 0.298 284 V C -0.330 175.816 176.094 0.088 0.000 1.028 284 V CA -0.555 61.783 62.300 0.064 0.000 0.860 284 V CB 1.493 33.353 31.823 0.061 0.000 0.991 284 V HN 0.900 nan 8.190 nan 0.000 0.427 285 Q N 3.862 123.708 119.800 0.077 0.000 2.323 285 Q HA 0.683 5.017 4.340 -0.010 0.000 0.271 285 Q C -1.719 174.321 176.000 0.066 0.000 1.048 285 Q CA -0.625 55.224 55.803 0.078 0.000 0.792 285 Q CB 2.155 30.932 28.738 0.065 0.000 1.280 285 Q HN 0.728 nan 8.270 nan 0.000 0.441 286 L N 2.558 123.830 121.223 0.082 0.000 2.307 286 L HA 0.907 5.242 4.340 -0.010 0.000 0.282 286 L C -0.242 176.653 176.870 0.041 0.000 1.051 286 L CA -0.456 54.410 54.840 0.044 0.000 0.804 286 L CB 1.455 43.519 42.059 0.009 0.000 1.197 286 L HN 0.775 nan 8.230 nan 0.000 0.431 287 A N 1.739 124.573 122.820 0.023 0.000 2.535 287 A HA 0.927 5.241 4.320 -0.010 0.000 0.296 287 A C 0.129 177.725 177.584 0.020 0.000 1.248 287 A CA -0.057 51.997 52.037 0.028 0.000 0.686 287 A CB 0.672 19.689 19.000 0.027 0.000 1.315 287 A HN 0.961 nan 8.150 nan 0.000 0.460 288 G N -1.015 107.799 108.800 0.024 0.000 2.564 288 G HA2 0.131 4.085 3.960 -0.010 0.000 0.273 288 G HA3 0.131 4.085 3.960 -0.010 0.000 0.273 288 G C 1.338 176.251 174.900 0.022 0.000 1.242 288 G CA 1.834 46.946 45.100 0.020 0.000 0.951 288 G HN 2.272 nan 8.290 nan 0.000 0.564 289 A N -1.899 120.931 122.820 0.017 0.000 1.908 289 A HA 0.046 4.360 4.320 -0.010 0.000 0.218 289 A C 2.649 180.244 177.584 0.018 0.000 1.181 289 A CA 3.430 55.480 52.037 0.021 0.000 0.627 289 A CB -1.217 17.794 19.000 0.019 0.000 0.818 289 A HN 1.464 nan 8.150 nan 0.000 0.445 290 T N 0.033 114.585 114.554 -0.005 0.000 2.720 290 T HA -0.169 4.175 4.350 -0.010 0.000 0.268 290 T C 1.834 176.506 174.700 -0.048 0.000 1.037 290 T CA 1.638 63.713 62.100 -0.043 0.000 1.144 290 T CB -0.381 68.447 68.868 -0.067 0.000 0.864 290 T HN 0.345 nan 8.240 nan 0.000 0.444 291 L N 1.050 122.264 121.223 -0.014 0.000 2.056 291 L HA -0.030 4.304 4.340 -0.010 0.000 0.207 291 L C 2.367 179.283 176.870 0.076 0.000 1.078 291 L CA 1.661 56.508 54.840 0.011 0.000 0.749 291 L CB -0.664 41.425 42.059 0.050 0.000 0.901 291 L HN 0.060 nan 8.230 nan 0.000 0.433 292 Q N -0.370 119.473 119.800 0.070 0.000 2.224 292 Q HA -0.078 4.256 4.340 -0.010 0.000 0.203 292 Q C 2.183 178.244 176.000 0.101 0.000 0.970 292 Q CA 1.478 57.333 55.803 0.087 0.000 0.865 292 Q CB -0.487 28.288 28.738 0.061 0.000 0.922 292 Q HN 0.766 nan 8.270 nan 0.000 0.445 293 S N -0.822 114.935 115.700 0.094 0.000 2.577 293 S HA 0.078 4.542 4.470 -0.010 0.000 0.219 293 S C 1.569 176.291 174.600 0.204 0.000 0.962 293 S CA -0.271 58.007 58.200 0.131 0.000 0.921 293 S CB 0.048 63.325 63.200 0.129 0.000 0.789 293 S HN 0.146 nan 8.310 nan 0.000 0.497 294 L N 3.512 124.822 121.223 0.145 0.000 2.201 294 L HA -0.058 4.276 4.340 -0.010 0.000 0.212 294 L C 1.954 178.994 176.870 0.282 0.000 1.105 294 L CA 1.994 56.880 54.840 0.076 0.000 0.775 294 L CB -0.624 41.279 42.059 -0.259 0.000 0.913 294 L HN 0.459 nan 8.230 nan 0.000 0.440 295 D N -1.304 119.326 120.400 0.384 0.000 2.351 295 D HA -0.262 4.372 4.640 -0.010 0.000 0.216 295 D C 1.433 177.830 176.300 0.161 0.000 0.968 295 D CA 0.920 55.098 54.000 0.296 0.000 0.899 295 D CB -0.307 40.572 40.800 0.130 0.000 0.907 295 D HN 0.551 nan 8.370 nan 0.000 0.514 296 Q N -0.666 119.218 119.800 0.140 0.000 2.360 296 Q HA 0.066 4.400 4.340 -0.010 0.000 0.202 296 Q C 0.487 176.390 176.000 -0.160 0.000 0.915 296 Q CA 0.243 56.040 55.803 -0.011 0.000 0.943 296 Q CB 0.321 29.023 28.738 -0.060 0.000 1.064 296 Q HN 0.554 nan 8.270 nan 0.000 0.511 297 H N 1.153 120.235 119.070 0.021 0.000 2.467 297 H HA 0.118 4.668 4.556 -0.010 0.000 0.275 297 H C -0.259 175.073 175.328 0.006 0.000 1.131 297 H CA -0.253 55.790 56.048 -0.008 0.000 0.989 297 H CB 0.283 30.011 29.762 -0.056 0.000 1.696 297 H HN 0.197 nan 8.280 nan 0.000 0.574 298 K N 1.204 121.662 120.400 0.098 0.000 2.489 298 K HA -0.071 4.243 4.320 -0.010 0.000 0.278 298 K C -0.278 176.365 176.600 0.071 0.000 1.000 298 K CA 0.196 56.542 56.287 0.099 0.000 1.012 298 K CB 0.781 33.330 32.500 0.080 0.000 0.903 298 K HN 0.072 nan 8.250 nan 0.000 0.485 299 D N 0.303 120.750 120.400 0.078 0.000 2.978 299 D HA -0.186 4.448 4.640 -0.010 0.000 0.205 299 D C -0.381 175.951 176.300 0.055 0.000 1.093 299 D CA 1.339 55.377 54.000 0.063 0.000 1.006 299 D CB -0.772 40.057 40.800 0.049 0.000 1.116 299 D HN 0.773 nan 8.370 nan 0.000 0.419 300 Q N 0.257 120.093 119.800 0.060 0.000 2.382 300 Q HA 0.404 4.739 4.340 -0.010 0.000 0.229 300 Q C 0.261 176.284 176.000 0.038 0.000 1.006 300 Q CA 0.038 55.875 55.803 0.056 0.000 0.916 300 Q CB 0.946 29.741 28.738 0.094 0.000 1.235 300 Q HN 0.158 nan 8.270 nan 0.000 0.512 301 E N 0.937 121.157 120.200 0.032 0.000 2.166 301 E HA 0.277 4.621 4.350 -0.010 0.000 0.275 301 E C -1.289 175.318 176.600 0.010 0.000 0.941 301 E CA -0.688 55.730 56.400 0.031 0.000 0.784 301 E CB 1.355 31.079 29.700 0.039 0.000 1.115 301 E HN 0.222 nan 8.360 nan 0.000 0.399 302 L N 4.051 125.282 121.223 0.014 0.000 2.260 302 L HA 0.250 4.584 4.340 -0.010 0.000 0.289 302 L C -1.237 175.668 176.870 0.057 0.000 1.057 302 L CA -0.368 54.481 54.840 0.015 0.000 0.811 302 L CB 0.988 43.065 42.059 0.031 0.000 1.184 302 L HN 0.260 nan 8.230 nan 0.000 0.429 303 V N 6.193 126.136 119.914 0.047 0.000 2.409 303 V HA 0.452 4.566 4.120 -0.010 0.000 0.291 303 V C -0.329 175.810 176.094 0.074 0.000 1.020 303 V CA -0.696 61.640 62.300 0.060 0.000 0.848 303 V CB 1.745 33.594 31.823 0.044 0.000 0.990 303 V HN 0.488 nan 8.190 nan 0.000 0.430 304 V N 4.991 124.969 119.914 0.106 0.000 2.398 304 V HA 0.496 4.610 4.120 -0.010 0.000 0.286 304 V C -0.040 176.161 176.094 0.178 0.000 1.026 304 V CA -0.505 61.882 62.300 0.145 0.000 0.868 304 V CB 1.582 33.507 31.823 0.171 0.000 0.982 304 V HN 0.913 nan 8.190 nan 0.000 0.443 305 E N 4.477 124.780 120.200 0.171 0.000 2.238 305 E HA 0.765 5.109 4.350 -0.010 0.000 0.267 305 E C -1.357 175.394 176.600 0.252 0.000 0.887 305 E CA -0.533 55.949 56.400 0.137 0.000 0.769 305 E CB 2.868 32.592 29.700 0.041 0.000 1.187 305 E HN 0.614 nan 8.360 nan 0.000 0.416 306 F N -1.249 118.716 119.950 0.024 0.000 2.693 306 F HA 0.547 5.068 4.527 -0.010 0.000 0.309 306 F C -0.974 174.805 175.800 -0.034 0.000 1.129 306 F CA -1.024 56.979 58.000 0.005 0.000 0.948 306 F CB 1.259 40.273 39.000 0.023 0.000 1.315 306 F HN 0.191 nan 8.300 nan 0.000 0.447 307 E N 1.142 121.389 120.200 0.078 0.000 2.207 307 E HA 0.797 5.141 4.350 -0.010 0.000 0.270 307 E C -1.183 175.472 176.600 0.091 0.000 0.927 307 E CA -1.467 54.897 56.400 -0.060 0.000 0.799 307 E CB 2.299 31.962 29.700 -0.063 0.000 1.172 307 E HN 0.930 nan 8.360 nan 0.000 0.404 308 A N 2.648 125.460 122.820 -0.013 0.000 2.572 308 A HA 0.609 4.923 4.320 -0.010 0.000 0.295 308 A C -2.736 174.835 177.584 -0.022 0.000 1.072 308 A CA -1.565 50.500 52.037 0.048 0.000 0.691 308 A CB 1.581 20.673 19.000 0.153 0.000 1.291 308 A HN 0.341 nan 8.150 nan 0.000 0.404 309 P HA 0.299 nan 4.420 nan 0.000 0.281 309 P C -0.445 176.864 177.300 0.016 0.000 1.252 309 P CA 0.025 63.131 63.100 0.009 0.000 0.778 309 P CB 1.033 32.745 31.700 0.020 0.000 0.895 310 V N 4.095 124.029 119.914 0.034 0.000 2.405 310 V HA 0.077 4.191 4.120 -0.010 0.000 0.264 310 V C 1.843 177.966 176.094 0.049 0.000 1.048 310 V CA 0.642 62.976 62.300 0.056 0.000 0.966 310 V CB 0.010 31.926 31.823 0.156 0.000 1.015 310 V HN 0.737 nan 8.190 nan 0.000 0.477 311 T N 1.402 115.966 114.554 0.017 0.000 3.014 311 T HA 0.229 4.573 4.350 -0.010 0.000 0.250 311 T C 0.401 175.104 174.700 0.005 0.000 1.060 311 T CA 0.004 62.114 62.100 0.017 0.000 1.040 311 T CB 0.145 69.019 68.868 0.010 0.000 0.971 311 T HN 0.689 nan 8.240 nan 0.000 0.497 312 K N 0.240 120.622 120.400 -0.030 0.000 2.575 312 K HA 0.367 4.681 4.320 -0.010 0.000 0.279 312 K C -1.443 175.077 176.600 -0.133 0.000 0.969 312 K CA -1.018 55.240 56.287 -0.048 0.000 0.868 312 K CB 1.461 33.938 32.500 -0.038 0.000 1.457 312 K HN 0.079 nan 8.250 nan 0.000 0.426 313 Q N 1.785 121.515 119.800 -0.115 0.000 2.297 313 Q HA 0.218 4.552 4.340 -0.010 0.000 0.267 313 Q C -2.099 173.780 176.000 -0.202 0.000 1.006 313 Q CA -1.600 54.082 55.803 -0.201 0.000 0.896 313 Q CB 0.518 29.222 28.738 -0.056 0.000 1.186 313 Q HN 0.290 nan 8.270 nan 0.000 0.392 314 P HA -0.036 nan 4.420 nan 0.000 0.267 314 P C -0.407 176.849 177.300 -0.073 0.000 1.205 314 P CA 0.290 63.291 63.100 -0.165 0.000 0.765 314 P CB 0.663 32.261 31.700 -0.169 0.000 0.828 315 E N 2.306 122.480 120.200 -0.043 0.000 2.160 315 E HA -0.211 4.133 4.350 -0.010 0.000 0.195 315 E C 0.861 177.461 176.600 0.000 0.000 0.991 315 E CA 1.231 57.620 56.400 -0.018 0.000 0.810 315 E CB -0.166 29.526 29.700 -0.014 0.000 0.742 315 E HN 0.552 nan 8.360 nan 0.000 0.466 316 N N -0.863 117.841 118.700 0.008 0.000 2.238 316 N HA 0.071 4.805 4.740 -0.010 0.000 0.222 316 N C 0.995 176.538 175.510 0.056 0.000 1.133 316 N CA 0.622 53.688 53.050 0.027 0.000 0.854 316 N CB 0.748 39.251 38.487 0.026 0.000 1.041 316 N HN 0.134 nan 8.380 nan 0.000 0.510 317 G N -0.059 108.781 108.800 0.067 0.000 2.189 317 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.267 317 G HA3 -0.288 3.666 3.960 -0.010 0.000 0.267 317 G C -0.450 174.581 174.900 0.218 0.000 0.975 317 G CA 0.331 45.524 45.100 0.155 0.000 0.644 317 G HN 0.441 nan 8.290 nan 0.000 0.537 318 Q N -0.285 119.594 119.800 0.131 0.000 2.368 318 Q HA 0.592 4.926 4.340 -0.010 0.000 0.256 318 Q C -0.327 175.745 176.000 0.120 0.000 0.980 318 Q CA -0.646 55.254 55.803 0.160 0.000 0.887 318 Q CB 1.738 30.542 28.738 0.110 0.000 1.221 318 Q HN 0.410 nan 8.270 nan 0.000 0.458 319 L N 3.872 125.220 121.223 0.209 0.000 2.270 319 L HA 0.361 4.695 4.340 -0.010 0.000 0.286 319 L C -1.160 175.832 176.870 0.202 0.000 1.059 319 L CA -0.016 54.923 54.840 0.165 0.000 0.839 319 L CB 0.452 42.657 42.059 0.243 0.000 1.221 319 L HN 0.275 nan 8.230 nan 0.000 0.431 320 D N 3.131 123.600 120.400 0.116 0.000 2.375 320 D HA 0.433 5.067 4.640 -0.010 0.000 0.247 320 D C -0.952 175.355 176.300 0.012 0.000 1.061 320 D CA -0.129 53.920 54.000 0.080 0.000 0.834 320 D CB 1.693 42.531 40.800 0.063 0.000 1.247 320 D HN 0.451 nan 8.370 nan 0.000 0.489 321 N N 1.106 119.767 118.700 -0.064 0.000 2.235 321 N HA 0.389 5.123 4.740 -0.010 0.000 0.293 321 N C -1.561 173.848 175.510 -0.168 0.000 1.083 321 N CA -0.425 52.506 53.050 -0.199 0.000 0.801 321 N CB 1.776 39.889 38.487 -0.623 0.000 1.559 321 N HN 0.210 nan 8.380 nan 0.000 0.472 322 Q N 0.845 120.576 119.800 -0.114 0.000 2.456 322 Q HA 0.834 5.168 4.340 -0.010 0.000 0.283 322 Q C -1.397 174.570 176.000 -0.056 0.000 1.084 322 Q CA -1.148 54.577 55.803 -0.129 0.000 0.801 322 Q CB 2.352 30.995 28.738 -0.158 0.000 1.434 322 Q HN 0.678 nan 8.270 nan 0.000 0.419 323 A N 0.741 123.502 122.820 -0.097 0.000 2.346 323 A HA 0.873 5.187 4.320 -0.010 0.000 0.313 323 A C -1.965 175.601 177.584 -0.030 0.000 1.140 323 A CA -0.424 51.653 52.037 0.067 0.000 0.826 323 A CB 1.010 20.055 19.000 0.076 0.000 1.332 323 A HN 0.625 nan 8.150 nan 0.000 0.457 324 W N -1.121 120.181 121.300 0.004 0.000 3.138 324 W HA 0.555 5.208 4.660 -0.011 0.000 0.331 324 W C -0.745 175.849 176.519 0.126 0.000 1.166 324 W CA -0.491 56.894 57.345 0.067 0.000 1.212 324 W CB 1.941 31.441 29.460 0.067 0.000 1.399 324 W HN 0.528 nan 8.180 nan 0.000 0.514 325 V N 4.973 125.061 119.914 0.289 0.000 2.459 325 V HA 0.727 4.841 4.120 -0.010 0.000 0.295 325 V C -1.484 174.627 176.094 0.029 0.000 1.029 325 V CA -0.926 61.410 62.300 0.060 0.000 0.874 325 V CB 1.279 33.033 31.823 -0.115 0.000 0.985 325 V HN 0.461 nan 8.190 nan 0.000 0.438 326 L N 9.267 130.386 121.223 -0.174 0.000 2.356 326 L HA 0.745 5.079 4.340 -0.010 0.000 0.277 326 L C -2.321 174.327 176.870 -0.371 0.000 0.996 326 L CA -1.608 53.049 54.840 -0.306 0.000 0.822 326 L CB 2.641 44.274 42.059 -0.710 0.000 1.256 326 L HN 0.493 nan 8.230 nan 0.000 0.413 327 P HA 0.175 nan 4.420 nan 0.000 0.220 327 P C -0.712 176.592 177.300 0.008 0.000 1.778 327 P CA 0.150 63.231 63.100 -0.032 0.000 0.912 327 P CB 0.277 32.063 31.700 0.142 0.000 1.861 328 S N 0.919 116.557 115.700 -0.103 0.000 2.552 328 S HA 0.422 4.886 4.470 -0.010 0.000 0.272 328 S C -1.477 173.040 174.600 -0.139 0.000 1.150 328 S CA -0.626 57.515 58.200 -0.099 0.000 0.849 328 S CB 0.753 63.852 63.200 -0.169 0.000 1.113 328 S HN -0.057 nan 8.310 nan 0.000 0.458 329 N N 3.318 121.969 118.700 -0.083 0.000 2.800 329 N HA 0.419 5.153 4.740 -0.010 0.000 0.240 329 N C -2.813 172.645 175.510 -0.086 0.000 1.096 329 N CA -1.082 51.927 53.050 -0.068 0.000 0.877 329 N CB 1.095 39.577 38.487 -0.010 0.000 1.138 329 N HN 0.381 nan 8.380 nan 0.000 0.509 330 P HA 0.086 nan 4.420 nan 0.000 0.268 330 P C 1.061 178.320 177.300 -0.068 0.000 1.205 330 P CA -0.144 62.883 63.100 -0.122 0.000 0.771 330 P CB 0.709 32.309 31.700 -0.166 0.000 0.858 331 T N -1.071 113.445 114.554 -0.064 0.000 2.985 331 T HA 0.158 4.502 4.350 -0.010 0.000 0.266 331 T C 0.881 175.541 174.700 -0.067 0.000 1.076 331 T CA 0.411 62.476 62.100 -0.057 0.000 1.135 331 T CB -0.219 68.614 68.868 -0.058 0.000 0.890 331 T HN 0.495 nan 8.240 nan 0.000 0.480 332 A N 1.111 123.891 122.820 -0.066 0.000 2.282 332 A HA 0.538 4.852 4.320 -0.010 0.000 0.319 332 A C -0.034 177.483 177.584 -0.112 0.000 1.121 332 A CA -0.841 51.147 52.037 -0.083 0.000 0.836 332 A CB 0.504 19.471 19.000 -0.054 0.000 1.146 332 A HN 0.442 nan 8.150 nan 0.000 0.494 333 Q N 0.539 120.194 119.800 -0.241 0.000 2.286 333 Q HA 0.075 4.409 4.340 -0.010 0.000 0.265 333 Q C -1.137 174.744 176.000 -0.198 0.000 1.080 333 Q CA 0.231 55.715 55.803 -0.532 0.000 0.906 333 Q CB 0.607 28.715 28.738 -1.050 0.000 1.227 333 Q HN 0.617 nan 8.270 nan 0.000 0.409 334 W N 4.690 125.886 121.300 -0.173 0.000 2.322 334 W HA 0.123 4.777 4.660 -0.010 0.000 0.307 334 W C -0.609 175.954 176.519 0.073 0.000 1.220 334 W CA -0.820 56.502 57.345 -0.038 0.000 1.210 334 W CB 0.744 30.186 29.460 -0.030 0.000 1.223 334 W HN 0.436 nan 8.180 nan 0.000 0.511 335 D N 8.688 128.878 120.400 -0.349 0.000 2.396 335 D HA 0.205 4.839 4.640 -0.010 0.000 0.225 335 D C -1.323 174.269 176.300 -1.180 0.000 1.121 335 D CA -2.392 51.282 54.000 -0.544 0.000 0.853 335 D CB 1.799 42.430 40.800 -0.282 0.000 1.043 335 D HN 0.213 nan 8.370 nan 0.000 0.500 336 P HA -0.069 nan 4.420 nan 0.000 0.226 336 P C -0.006 176.293 177.300 -1.667 0.000 1.153 336 P CA 0.769 62.624 63.100 -2.074 0.000 0.777 336 P CB 0.365 30.894 31.700 -1.953 0.000 0.794 337 E N -0.185 119.413 120.200 -1.002 0.000 2.499 337 E HA 0.115 4.459 4.350 -0.010 0.000 0.207 337 E C 0.497 176.873 176.600 -0.373 0.000 1.034 337 E CA -0.265 55.770 56.400 -0.608 0.000 1.098 337 E CB 0.369 29.896 29.700 -0.288 0.000 1.148 337 E HN 0.362 nan 8.360 nan 0.000 0.447 338 E N 0.813 120.774 120.200 -0.399 0.000 2.312 338 E HA 0.154 4.498 4.350 -0.010 0.000 0.259 338 E C 0.414 176.926 176.600 -0.146 0.000 1.122 338 E CA 0.118 56.388 56.400 -0.217 0.000 0.922 338 E CB 1.076 30.666 29.700 -0.184 0.000 1.109 338 E HN 0.145 nan 8.360 nan 0.000 0.442 339 S N 0.926 116.581 115.700 -0.074 0.000 3.200 339 S HA 0.261 4.725 4.470 -0.010 0.000 0.209 339 S C 1.196 175.789 174.600 -0.011 0.000 0.869 339 S CA 0.064 58.241 58.200 -0.038 0.000 0.820 339 S CB -0.836 62.346 63.200 -0.030 0.000 0.834 339 S HN 0.611 nan 8.310 nan 0.000 0.622 340 G N 1.511 110.307 108.800 -0.006 0.000 2.846 340 G HA2 0.106 4.060 3.960 -0.010 0.000 0.257 340 G HA3 0.106 4.060 3.960 -0.010 0.000 0.257 340 G C 0.019 174.926 174.900 0.012 0.000 1.253 340 G CA 0.298 45.400 45.100 0.004 0.000 0.918 340 G HN 0.335 nan 8.290 nan 0.000 0.597 341 D N -0.030 120.377 120.400 0.013 0.000 2.218 341 D HA -0.049 4.585 4.640 -0.010 0.000 0.204 341 D C 2.483 178.794 176.300 0.018 0.000 0.976 341 D CA 1.429 55.439 54.000 0.016 0.000 0.853 341 D CB -0.133 40.675 40.800 0.014 0.000 0.939 341 D HN 0.387 nan 8.370 nan 0.000 0.481 342 A N -0.052 122.779 122.820 0.019 0.000 2.251 342 A HA 0.442 4.756 4.320 -0.010 0.000 0.209 342 A C 1.127 178.728 177.584 0.028 0.000 1.187 342 A CA 0.293 52.343 52.037 0.021 0.000 0.823 342 A CB -0.131 18.880 19.000 0.019 0.000 0.846 342 A HN 0.149 nan 8.150 nan 0.000 0.486 343 A N 0.348 123.189 122.820 0.036 0.000 2.488 343 A HA 0.469 4.783 4.320 -0.010 0.000 0.249 343 A C 0.259 177.889 177.584 0.077 0.000 1.083 343 A CA -0.288 51.787 52.037 0.064 0.000 0.768 343 A CB -0.319 18.710 19.000 0.048 0.000 1.017 343 A HN 0.475 nan 8.150 nan 0.000 0.496 344 L N 2.388 123.666 121.223 0.092 0.000 2.584 344 L HA 0.102 4.436 4.340 -0.010 0.000 0.272 344 L C 0.942 177.908 176.870 0.160 0.000 1.195 344 L CA 0.033 54.888 54.840 0.025 0.000 0.920 344 L CB -0.083 41.850 42.059 -0.209 0.000 1.173 344 L HN 0.725 nan 8.230 nan 0.000 0.489 345 R N 3.240 123.802 120.500 0.103 0.000 2.202 345 R HA 0.418 4.752 4.340 -0.010 0.000 0.334 345 R C 0.098 176.551 176.300 0.255 0.000 1.036 345 R CA -0.188 56.022 56.100 0.184 0.000 0.878 345 R CB 0.952 31.327 30.300 0.126 0.000 1.067 345 R HN 0.619 nan 8.270 nan 0.000 0.457 346 G N 2.741 111.844 108.800 0.504 0.000 2.562 346 G HA2 0.358 4.312 3.960 -0.010 0.000 0.275 346 G HA3 0.358 4.312 3.960 -0.010 0.000 0.275 346 G C -0.767 174.486 174.900 0.589 0.000 1.196 346 G CA -0.683 44.795 45.100 0.630 0.000 0.908 346 G HN 0.598 nan 8.290 nan 0.000 0.524 347 M N 2.368 122.196 119.600 0.380 0.000 2.080 347 M HA 0.396 4.870 4.480 -0.010 0.000 0.350 347 M C -2.257 174.033 176.300 -0.017 0.000 1.173 347 M CA -3.287 52.116 55.300 0.171 0.000 1.052 347 M CB 1.470 34.123 32.600 0.089 0.000 1.577 347 M HN 0.147 nan 8.290 nan 0.000 0.455 348 P HA 0.200 nan 4.420 nan 0.000 0.275 348 P C -0.812 176.185 177.300 -0.505 0.000 1.227 348 P CA -0.236 62.240 63.100 -1.040 0.000 0.781 348 P CB 0.470 31.323 31.700 -1.412 0.000 0.906 349 S N 1.734 117.154 115.700 -0.467 0.000 2.596 349 S HA 0.201 4.665 4.470 -0.010 0.000 0.260 349 S C 0.484 174.955 174.600 -0.215 0.000 1.336 349 S CA -0.447 57.609 58.200 -0.241 0.000 0.993 349 S CB -0.404 62.693 63.200 -0.171 0.000 0.923 349 S HN 0.584 nan 8.310 nan 0.000 0.567 350 S N 0.666 116.294 115.700 -0.120 0.000 2.566 350 S HA 0.216 4.680 4.470 -0.010 0.000 0.280 350 S C 0.037 174.582 174.600 -0.090 0.000 1.343 350 S CA -0.596 57.552 58.200 -0.086 0.000 1.036 350 S CB -0.157 63.018 63.200 -0.041 0.000 0.866 350 S HN 0.772 nan 8.310 nan 0.000 0.526 351 R N 0.593 121.054 120.500 -0.064 0.000 2.459 351 R HA 0.597 4.931 4.340 -0.010 0.000 0.281 351 R C -1.000 175.296 176.300 -0.007 0.000 1.050 351 R CA -0.660 55.412 56.100 -0.048 0.000 1.055 351 R CB 1.024 31.309 30.300 -0.025 0.000 1.045 351 R HN 0.509 nan 8.270 nan 0.000 0.495 352 V N 1.314 121.227 119.914 -0.002 0.000 2.487 352 V HA 0.318 4.432 4.120 -0.010 0.000 0.298 352 V C -0.530 175.627 176.094 0.105 0.000 1.028 352 V CA -0.475 61.864 62.300 0.064 0.000 0.860 352 V CB 1.812 33.683 31.823 0.080 0.000 0.991 352 V HN 0.759 nan 8.190 nan 0.000 0.427 353 S N 3.377 119.172 115.700 0.158 0.000 2.756 353 S HA 0.544 5.008 4.470 -0.010 0.000 0.303 353 S C -0.460 174.305 174.600 0.275 0.000 1.135 353 S CA -0.382 57.936 58.200 0.196 0.000 1.066 353 S CB 1.203 64.498 63.200 0.159 0.000 1.008 353 S HN 0.701 nan 8.310 nan 0.000 0.482 354 S N 4.948 120.859 115.700 0.351 0.000 2.480 354 S HA 0.512 4.976 4.470 -0.010 0.000 0.286 354 S C -0.584 174.309 174.600 0.489 0.000 1.180 354 S CA -0.869 57.589 58.200 0.430 0.000 1.075 354 S CB 0.788 64.285 63.200 0.495 0.000 0.996 354 S HN 0.592 nan 8.310 nan 0.000 0.487 355 K N 2.376 123.018 120.400 0.403 0.000 2.159 355 K HA 0.540 4.854 4.320 -0.010 0.000 0.266 355 K C -1.052 175.685 176.600 0.229 0.000 0.975 355 K CA -0.257 56.243 56.287 0.354 0.000 0.865 355 K CB 0.861 33.534 32.500 0.288 0.000 1.087 355 K HN 0.412 nan 8.250 nan 0.000 0.446 356 F N -0.410 119.643 119.950 0.172 0.000 2.556 356 F HA 0.655 5.176 4.527 -0.010 0.000 0.327 356 F C 0.880 176.718 175.800 0.063 0.000 1.059 356 F CA -0.465 57.617 58.000 0.136 0.000 0.953 356 F CB 2.426 41.497 39.000 0.119 0.000 1.227 356 F HN 0.602 nan 8.300 nan 0.000 0.478 357 G N 0.468 109.365 108.800 0.162 0.000 2.694 357 G HA2 0.596 4.550 3.960 -0.010 0.000 0.290 357 G HA3 0.596 4.550 3.960 -0.010 0.000 0.290 357 G C -2.261 172.625 174.900 -0.023 0.000 1.386 357 G CA -0.682 44.438 45.100 0.032 0.000 0.872 357 G HN 0.582 nan 8.290 nan 0.000 0.475 358 Q N -0.233 119.520 119.800 -0.079 0.000 2.284 358 Q HA 0.569 4.903 4.340 -0.010 0.000 0.269 358 Q C -1.666 174.236 176.000 -0.162 0.000 1.026 358 Q CA -0.655 55.081 55.803 -0.113 0.000 0.831 358 Q CB 2.248 30.951 28.738 -0.058 0.000 1.322 358 Q HN 0.497 nan 8.270 nan 0.000 0.419 359 I N 2.726 123.161 120.570 -0.225 0.000 2.354 359 I HA 0.379 4.543 4.170 -0.010 0.000 0.292 359 I C -0.556 175.434 176.117 -0.212 0.000 0.989 359 I CA -0.527 60.631 61.300 -0.238 0.000 1.188 359 I CB 2.187 39.997 38.000 -0.317 0.000 1.342 359 I HN 0.554 nan 8.210 nan 0.000 0.457 360 T N 7.026 121.478 114.554 -0.171 0.000 2.770 360 T HA 0.548 4.892 4.350 -0.010 0.000 0.283 360 T C -0.067 174.531 174.700 -0.169 0.000 0.988 360 T CA -0.342 61.669 62.100 -0.148 0.000 0.957 360 T CB 0.830 69.638 68.868 -0.101 0.000 0.930 360 T HN 0.252 nan 8.240 nan 0.000 0.443 361 I N 3.133 123.588 120.570 -0.193 0.000 2.365 361 I HA 0.273 4.437 4.170 -0.010 0.000 0.291 361 I C 0.500 176.526 176.117 -0.152 0.000 1.004 361 I CA -0.428 60.728 61.300 -0.239 0.000 1.311 361 I CB 1.037 38.810 38.000 -0.378 0.000 1.401 361 I HN 0.530 nan 8.210 nan 0.000 0.491 362 E N 6.004 126.121 120.200 -0.138 0.000 2.149 362 E HA 0.265 4.609 4.350 -0.010 0.000 0.255 362 E C -0.848 175.695 176.600 -0.095 0.000 0.888 362 E CA -0.815 55.533 56.400 -0.087 0.000 0.742 362 E CB 1.749 31.407 29.700 -0.070 0.000 1.164 362 E HN 0.251 nan 8.360 nan 0.000 0.422 363 K N 1.793 122.150 120.400 -0.071 0.000 2.156 363 K HA 0.333 4.647 4.320 -0.010 0.000 0.271 363 K C -0.739 175.794 176.600 -0.112 0.000 0.995 363 K CA -0.373 55.849 56.287 -0.109 0.000 0.890 363 K CB 1.051 33.528 32.500 -0.038 0.000 1.073 363 K HN 0.439 nan 8.250 nan 0.000 0.454 364 S N 2.095 117.658 115.700 -0.229 0.000 2.632 364 S HA 0.671 5.135 4.470 -0.010 0.000 0.289 364 S C -1.042 173.300 174.600 -0.430 0.000 1.115 364 S CA -0.894 57.215 58.200 -0.150 0.000 0.889 364 S CB 0.734 63.898 63.200 -0.059 0.000 1.116 364 S HN 0.325 nan 8.310 nan 0.000 0.486 365 F N 1.073 120.983 119.950 -0.066 0.000 2.499 365 F HA 0.389 4.910 4.527 -0.010 0.000 0.333 365 F C 0.072 175.918 175.800 0.078 0.000 1.138 365 F CA -0.614 57.314 58.000 -0.120 0.000 0.945 365 F CB 1.278 40.060 39.000 -0.363 0.000 1.181 365 F HN 0.665 nan 8.300 nan 0.000 0.435 366 D N 3.297 123.871 120.400 0.290 0.000 2.720 366 D HA -0.220 4.414 4.640 -0.010 0.000 0.229 366 D C 1.345 177.724 176.300 0.131 0.000 1.198 366 D CA 1.747 55.875 54.000 0.214 0.000 0.639 366 D CB -0.529 40.420 40.800 0.248 0.000 1.003 366 D HN 1.109 nan 8.370 nan 0.000 0.411 367 G N -0.299 108.550 108.800 0.082 0.000 2.199 367 G HA2 -0.344 3.610 3.960 -0.010 0.000 0.254 367 G HA3 -0.344 3.610 3.960 -0.010 0.000 0.254 367 G C 0.224 175.160 174.900 0.061 0.000 0.982 367 G CA 0.376 45.508 45.100 0.053 0.000 0.632 367 G HN 0.531 nan 8.290 nan 0.000 0.529 368 N N 0.361 119.118 118.700 0.096 0.000 2.430 368 N HA 0.567 5.301 4.740 -0.010 0.000 0.298 368 N C 0.091 175.667 175.510 0.111 0.000 1.130 368 N CA -0.174 52.933 53.050 0.095 0.000 0.894 368 N CB 0.945 39.496 38.487 0.106 0.000 1.209 368 N HN 0.087 nan 8.380 nan 0.000 0.503 369 T N 2.233 116.836 114.554 0.083 0.000 2.933 369 T HA -0.017 4.327 4.350 -0.010 0.000 0.306 369 T C -1.516 173.257 174.700 0.121 0.000 1.045 369 T CA -0.491 61.661 62.100 0.086 0.000 1.143 369 T CB 0.562 69.462 68.868 0.054 0.000 1.003 369 T HN 0.406 nan 8.240 nan 0.000 0.540 370 P HA 0.042 nan 4.420 nan 0.000 0.216 370 P C 1.118 178.419 177.300 0.003 0.000 1.153 370 P CA 1.410 64.607 63.100 0.163 0.000 0.848 370 P CB -0.233 31.627 31.700 0.267 0.000 0.787 371 G N -0.818 107.994 108.800 0.020 0.000 2.645 371 G HA2 -0.174 3.781 3.960 -0.010 0.000 0.239 371 G HA3 -0.174 3.781 3.960 -0.010 0.000 0.239 371 G C 1.052 175.934 174.900 -0.030 0.000 1.331 371 G CA -0.007 45.090 45.100 -0.004 0.000 0.890 371 G HN 0.355 nan 8.290 nan 0.000 0.572 372 A N -0.707 122.095 122.820 -0.030 0.000 2.014 372 A HA 0.244 4.558 4.320 -0.010 0.000 0.218 372 A C 1.769 179.321 177.584 -0.054 0.000 1.163 372 A CA 2.317 54.336 52.037 -0.031 0.000 0.652 372 A CB -0.233 18.755 19.000 -0.019 0.000 0.808 372 A HN 1.430 nan 8.150 nan 0.000 0.449 373 D N -1.158 119.193 120.400 -0.081 0.000 2.501 373 D HA 0.135 4.769 4.640 -0.010 0.000 0.226 373 D C 0.095 176.284 176.300 -0.186 0.000 1.198 373 D CA -0.188 53.752 54.000 -0.100 0.000 0.830 373 D CB -0.136 40.623 40.800 -0.069 0.000 1.014 373 D HN 0.309 nan 8.370 nan 0.000 0.496 374 R N 0.011 120.347 120.500 -0.272 0.000 2.514 374 R HA 0.527 4.861 4.340 -0.010 0.000 0.296 374 R C -0.892 175.183 176.300 -0.375 0.000 1.012 374 R CA -0.487 55.272 56.100 -0.568 0.000 0.897 374 R CB 1.981 31.595 30.300 -1.143 0.000 1.184 374 R HN 0.159 nan 8.270 nan 0.000 0.440 375 T N -0.937 113.491 114.554 -0.211 0.000 2.909 375 T HA 0.842 5.187 4.350 -0.010 0.000 0.299 375 T C -0.751 174.050 174.700 0.168 0.000 1.073 375 T CA -0.862 61.270 62.100 0.053 0.000 0.999 375 T CB 2.256 71.141 68.868 0.029 0.000 1.098 375 T HN 0.569 nan 8.240 nan 0.000 0.477 376 A N 1.411 124.376 122.820 0.241 0.000 2.423 376 A HA 0.900 5.214 4.320 -0.010 0.000 0.304 376 A C -0.254 177.334 177.584 0.007 0.000 1.104 376 A CA -0.928 51.161 52.037 0.087 0.000 0.757 376 A CB 1.702 20.737 19.000 0.059 0.000 1.313 376 A HN 0.933 nan 8.150 nan 0.000 0.423 377 T N 1.003 115.423 114.554 -0.225 0.000 2.841 377 T HA 0.682 5.026 4.350 -0.010 0.000 0.283 377 T C -1.228 173.225 174.700 -0.412 0.000 1.000 377 T CA 0.097 62.117 62.100 -0.133 0.000 0.977 377 T CB 0.466 69.293 68.868 -0.069 0.000 0.979 377 T HN 0.363 nan 8.240 nan 0.000 0.446 378 F N 1.182 121.207 119.950 0.126 0.000 2.563 378 F HA 0.536 5.057 4.527 -0.010 0.000 0.316 378 F C 0.396 176.326 175.800 0.216 0.000 1.076 378 F CA -1.076 57.016 58.000 0.152 0.000 0.921 378 F CB 2.047 41.130 39.000 0.138 0.000 1.209 378 F HN 0.301 nan 8.300 nan 0.000 0.462 379 Q N 1.906 121.926 119.800 0.366 0.000 2.345 379 Q HA 0.581 4.915 4.340 -0.010 0.000 0.268 379 Q C -1.548 174.603 176.000 0.251 0.000 1.054 379 Q CA -1.303 54.672 55.803 0.285 0.000 0.835 379 Q CB 3.259 32.076 28.738 0.133 0.000 1.339 379 Q HN 0.504 nan 8.270 nan 0.000 0.447 380 L N 2.223 123.534 121.223 0.148 0.000 2.307 380 L HA 0.400 4.734 4.340 -0.010 0.000 0.282 380 L C -0.935 175.874 176.870 -0.102 0.000 1.051 380 L CA 0.234 55.103 54.840 0.048 0.000 0.804 380 L CB 0.569 42.611 42.059 -0.027 0.000 1.197 380 L HN 0.603 nan 8.230 nan 0.000 0.431 381 H N 3.724 122.864 119.070 0.117 0.000 2.960 381 H HA 0.600 5.150 4.556 -0.010 0.000 0.338 381 H C -0.811 174.540 175.328 0.038 0.000 1.261 381 H CA -0.990 55.114 56.048 0.092 0.000 1.136 381 H CB 1.829 31.636 29.762 0.076 0.000 1.875 381 H HN 0.399 nan 8.280 nan 0.000 0.550 382 R N 0.509 121.098 120.500 0.148 0.000 2.589 382 R HA 0.476 4.810 4.340 -0.010 0.000 0.293 382 R C -0.768 175.532 176.300 -0.000 0.000 0.963 382 R CA -0.421 55.654 56.100 -0.041 0.000 0.905 382 R CB 1.344 31.606 30.300 -0.063 0.000 1.144 382 R HN 0.433 nan 8.270 nan 0.000 0.459 383 c N 1.231 119.800 118.600 -0.053 0.000 2.614 383 c HA 0.424 4.988 4.570 -0.010 0.000 0.320 383 c C 0.224 174.285 174.090 -0.048 0.000 1.200 383 c CA -0.767 55.540 56.329 -0.036 0.000 1.700 383 c CB 2.143 44.638 42.510 -0.025 0.000 2.275 383 c HN 0.652 nan 8.230 nan 0.000 0.492 384 E N 0.640 120.820 120.200 -0.033 0.000 2.351 384 E HA 0.270 4.614 4.350 -0.010 0.000 0.255 384 E C 0.970 177.552 176.600 -0.031 0.000 1.188 384 E CA -0.003 56.379 56.400 -0.031 0.000 0.940 384 E CB 0.542 30.229 29.700 -0.021 0.000 1.094 384 E HN 0.757 nan 8.360 nan 0.000 0.474 385 A N 1.400 124.204 122.820 -0.027 0.000 1.986 385 A HA -0.234 4.081 4.320 -0.010 0.000 0.220 385 A C 1.300 178.872 177.584 -0.020 0.000 1.171 385 A CA 2.258 54.281 52.037 -0.024 0.000 0.640 385 A CB -0.613 18.375 19.000 -0.020 0.000 0.811 385 A HN 0.596 nan 8.150 nan 0.000 0.451 386 D N -2.430 117.960 120.400 -0.017 0.000 2.349 386 D HA 0.280 4.914 4.640 -0.010 0.000 0.224 386 D C 1.192 177.483 176.300 -0.014 0.000 1.029 386 D CA 1.004 54.995 54.000 -0.014 0.000 0.879 386 D CB -0.577 40.215 40.800 -0.013 0.000 0.906 386 D HN 0.818 nan 8.370 nan 0.000 0.528 387 G N -0.013 108.776 108.800 -0.017 0.000 2.195 387 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.246 387 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.246 387 G C 0.421 175.311 174.900 -0.017 0.000 0.984 387 G CA 0.363 45.454 45.100 -0.015 0.000 0.633 387 G HN 0.843 nan 8.290 nan 0.000 0.525 388 S N 0.424 116.112 115.700 -0.020 0.000 2.592 388 S HA 0.696 5.160 4.470 -0.010 0.000 0.271 388 S C 0.621 175.201 174.600 -0.033 0.000 1.326 388 S CA -0.779 57.406 58.200 -0.026 0.000 1.024 388 S CB 1.504 64.691 63.200 -0.022 0.000 0.921 388 S HN 0.687 nan 8.310 nan 0.000 0.527 389 L N 2.370 123.562 121.223 -0.051 0.000 2.490 389 L HA 0.127 4.461 4.340 -0.010 0.000 0.274 389 L C 0.274 177.124 176.870 -0.032 0.000 1.201 389 L CA -0.629 54.173 54.840 -0.065 0.000 0.869 389 L CB 0.152 42.127 42.059 -0.141 0.000 1.123 389 L HN 0.527 nan 8.230 nan 0.000 0.484 390 V N 3.548 123.457 119.914 -0.009 0.000 2.814 390 V HA -0.123 3.991 4.120 -0.010 0.000 0.307 390 V C 0.814 176.914 176.094 0.012 0.000 1.089 390 V CA 0.024 62.329 62.300 0.008 0.000 1.212 390 V CB 0.459 32.300 31.823 0.031 0.000 0.912 390 V HN 0.696 nan 8.190 nan 0.000 0.497 391 K N 3.681 124.087 120.400 0.010 0.000 2.511 391 K HA -0.016 4.298 4.320 -0.010 0.000 0.280 391 K C 0.802 177.417 176.600 0.026 0.000 1.008 391 K CA 0.947 57.240 56.287 0.011 0.000 1.050 391 K CB -0.039 32.467 32.500 0.008 0.000 0.889 391 K HN 0.939 nan 8.250 nan 0.000 0.484 392 S N 1.615 117.331 115.700 0.027 0.000 3.521 392 S HA -0.218 4.246 4.470 -0.010 0.000 0.328 392 S C -0.391 174.254 174.600 0.075 0.000 1.165 392 S CA 1.249 59.475 58.200 0.043 0.000 0.941 392 S CB -1.378 61.844 63.200 0.037 0.000 0.951 392 S HN 0.957 nan 8.310 nan 0.000 0.539 393 D N 2.786 123.241 120.400 0.091 0.000 2.401 393 D HA 0.332 4.966 4.640 -0.010 0.000 0.254 393 D C -1.218 175.242 176.300 0.266 0.000 1.192 393 D CA -0.983 53.119 54.000 0.171 0.000 0.885 393 D CB 0.734 41.650 40.800 0.195 0.000 1.147 393 D HN 0.154 nan 8.370 nan 0.000 0.478 394 P HA 0.320 nan 4.420 nan 0.000 0.279 394 P C -2.744 174.604 177.300 0.081 0.000 1.252 394 P CA -1.771 61.435 63.100 0.177 0.000 0.811 394 P CB 0.550 32.320 31.700 0.117 0.000 1.035 395 P HA 0.166 nan 4.420 nan 0.000 0.268 395 P C -0.064 177.207 177.300 -0.048 0.000 1.205 395 P CA 0.365 63.300 63.100 -0.276 0.000 0.771 395 P CB 0.237 31.865 31.700 -0.120 0.000 0.858 396 I N 1.364 121.926 120.570 -0.013 0.000 2.395 396 I HA 0.121 4.286 4.170 -0.010 0.000 0.289 396 I C 0.908 177.136 176.117 0.185 0.000 1.023 396 I CA 0.037 61.428 61.300 0.152 0.000 1.350 396 I CB 0.824 38.933 38.000 0.181 0.000 1.409 396 I HN 0.270 nan 8.210 nan 0.000 0.507 397 S N 7.335 123.146 115.700 0.186 0.000 2.480 397 S HA 0.671 5.135 4.470 -0.010 0.000 0.286 397 S C -0.688 174.044 174.600 0.220 0.000 1.180 397 S CA -0.597 57.707 58.200 0.174 0.000 1.075 397 S CB 0.370 63.638 63.200 0.113 0.000 0.996 397 S HN 0.427 nan 8.310 nan 0.000 0.487 398 L N 3.980 125.362 121.223 0.265 0.000 2.406 398 L HA 0.434 4.768 4.340 -0.010 0.000 0.272 398 L C -0.289 176.705 176.870 0.205 0.000 0.980 398 L CA -0.745 54.243 54.840 0.247 0.000 0.831 398 L CB 1.639 43.852 42.059 0.257 0.000 1.253 398 L HN 0.686 nan 8.230 nan 0.000 0.406 399 D N 3.232 123.726 120.400 0.156 0.000 2.686 399 D HA -0.196 4.439 4.640 -0.010 0.000 0.235 399 D C 1.216 177.569 176.300 0.088 0.000 1.160 399 D CA 1.644 55.713 54.000 0.115 0.000 0.645 399 D CB -0.462 40.403 40.800 0.108 0.000 1.039 399 D HN 1.081 nan 8.370 nan 0.000 0.423 400 G N -0.497 108.352 108.800 0.081 0.000 2.155 400 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.257 400 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.257 400 G C 0.189 175.098 174.900 0.014 0.000 0.983 400 G CA 0.792 45.920 45.100 0.047 0.000 0.676 400 G HN 0.453 nan 8.290 nan 0.000 0.528 401 K N -0.021 120.388 120.400 0.015 0.000 2.207 401 K HA 0.495 4.809 4.320 -0.010 0.000 0.255 401 K C 0.932 177.424 176.600 -0.178 0.000 0.941 401 K CA -0.338 55.878 56.287 -0.118 0.000 0.825 401 K CB 1.564 33.961 32.500 -0.172 0.000 1.119 401 K HN 0.611 nan 8.250 nan 0.000 0.430 402 Q N 0.084 119.719 119.800 -0.274 0.000 2.139 402 Q HA 0.150 4.485 4.340 -0.010 0.000 0.219 402 Q C -0.351 175.447 176.000 -0.337 0.000 0.805 402 Q CA -0.262 55.419 55.803 -0.204 0.000 1.024 402 Q CB 0.638 29.340 28.738 -0.062 0.000 1.163 402 Q HN 0.652 nan 8.270 nan 0.000 0.485 403 E N 0.181 119.972 120.200 -0.682 0.000 2.433 403 E HA 0.594 4.938 4.350 -0.010 0.000 0.278 403 E C -1.561 174.417 176.600 -1.036 0.000 0.976 403 E CA -1.079 54.965 56.400 -0.594 0.000 0.793 403 E CB 1.313 30.890 29.700 -0.205 0.000 1.311 403 E HN 0.052 nan 8.360 nan 0.000 0.460 404 F N 0.549 120.555 119.950 0.094 0.000 2.562 404 F HA 0.391 4.912 4.527 -0.010 0.000 0.319 404 F C -0.783 175.110 175.800 0.155 0.000 1.154 404 F CA -0.930 57.133 58.000 0.105 0.000 0.931 404 F CB 2.226 41.283 39.000 0.094 0.000 1.198 404 F HN 0.235 nan 8.300 nan 0.000 0.444 405 V N 1.965 122.011 119.914 0.220 0.000 2.435 405 V HA 0.439 4.553 4.120 -0.010 0.000 0.290 405 V C 0.176 176.385 176.094 0.192 0.000 1.030 405 V CA -0.944 61.463 62.300 0.179 0.000 0.881 405 V CB 1.806 33.682 31.823 0.087 0.000 0.983 405 V HN 0.845 nan 8.190 nan 0.000 0.445 406 T N 2.374 117.062 114.554 0.222 0.000 2.930 406 T HA 0.490 4.835 4.350 -0.010 0.000 0.306 406 T C 0.586 175.365 174.700 0.132 0.000 1.045 406 T CA 0.033 62.245 62.100 0.188 0.000 1.134 406 T CB 1.233 70.243 68.868 0.238 0.000 0.961 406 T HN 0.910 nan 8.240 nan 0.000 0.545 407 G N 0.807 109.668 108.800 0.101 0.000 2.557 407 G HA2 0.279 4.233 3.960 -0.010 0.000 0.292 407 G HA3 0.279 4.233 3.960 -0.010 0.000 0.292 407 G C 0.638 175.579 174.900 0.069 0.000 1.237 407 G CA -0.773 44.370 45.100 0.072 0.000 0.978 407 G HN 0.811 nan 8.290 nan 0.000 0.498 408 Q N -0.501 119.326 119.800 0.046 0.000 2.181 408 Q HA -0.142 4.192 4.340 -0.010 0.000 0.205 408 Q C 1.627 177.656 176.000 0.049 0.000 0.980 408 Q CA 1.577 57.403 55.803 0.038 0.000 0.862 408 Q CB 0.024 28.775 28.738 0.021 0.000 0.905 408 Q HN 0.739 nan 8.270 nan 0.000 0.429 409 D N -1.448 118.979 120.400 0.044 0.000 2.349 409 D HA 0.028 4.662 4.640 -0.010 0.000 0.224 409 D C 1.112 177.441 176.300 0.047 0.000 1.029 409 D CA 0.831 54.854 54.000 0.040 0.000 0.879 409 D CB 0.019 40.834 40.800 0.026 0.000 0.906 409 D HN 0.288 nan 8.370 nan 0.000 0.528 410 G N -0.069 108.774 108.800 0.071 0.000 2.179 410 G HA2 -0.273 3.682 3.960 -0.010 0.000 0.260 410 G HA3 -0.273 3.682 3.960 -0.010 0.000 0.260 410 G C 0.193 175.118 174.900 0.042 0.000 0.977 410 G CA 0.113 45.258 45.100 0.074 0.000 0.641 410 G HN 0.365 nan 8.290 nan 0.000 0.533 411 K N 0.656 121.076 120.400 0.033 0.000 2.174 411 K HA 0.735 5.049 4.320 -0.010 0.000 0.275 411 K C 0.037 176.654 176.600 0.030 0.000 1.015 411 K CA 0.366 56.659 56.287 0.009 0.000 0.933 411 K CB 1.860 34.361 32.500 0.002 0.000 1.025 411 K HN 0.889 nan 8.250 nan 0.000 0.463 412 A N 2.133 124.953 122.820 -0.001 0.000 2.381 412 A HA 0.491 4.805 4.320 -0.010 0.000 0.299 412 A C -0.959 176.593 177.584 -0.053 0.000 1.049 412 A CA -0.756 51.296 52.037 0.025 0.000 0.715 412 A CB 1.173 20.223 19.000 0.083 0.000 1.222 412 A HN 0.327 nan 8.150 nan 0.000 0.428 413 V N 3.138 123.031 119.914 -0.035 0.000 2.370 413 V HA 0.400 4.514 4.120 -0.010 0.000 0.283 413 V C -0.803 175.189 176.094 -0.169 0.000 1.023 413 V CA -0.342 61.902 62.300 -0.093 0.000 0.857 413 V CB 1.122 32.917 31.823 -0.046 0.000 0.985 413 V HN 0.690 nan 8.190 nan 0.000 0.443 414 L N 5.656 126.689 121.223 -0.317 0.000 2.297 414 L HA 0.488 4.822 4.340 -0.010 0.000 0.277 414 L C 0.559 177.271 176.870 -0.264 0.000 1.040 414 L CA 0.467 55.005 54.840 -0.503 0.000 0.867 414 L CB 1.187 42.785 42.059 -0.768 0.000 1.244 414 L HN 0.813 nan 8.230 nan 0.000 0.433 415 S N 0.161 115.786 115.700 -0.126 0.000 2.681 415 S HA 0.824 5.288 4.470 -0.010 0.000 0.299 415 S C 0.855 175.481 174.600 0.043 0.000 1.113 415 S CA -0.178 58.000 58.200 -0.036 0.000 1.013 415 S CB 1.784 64.981 63.200 -0.003 0.000 1.076 415 S HN 1.012 nan 8.310 nan 0.000 0.534 416 G N 0.468 109.347 108.800 0.130 0.000 2.198 416 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.257 416 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.257 416 G C -0.181 174.967 174.900 0.414 0.000 1.042 416 G CA 0.032 45.318 45.100 0.311 0.000 0.791 416 G HN 0.835 nan 8.290 nan 0.000 0.502 417 I N 1.436 122.137 120.570 0.218 0.000 2.363 417 I HA 0.134 4.298 4.170 -0.010 0.000 0.292 417 I C 1.138 177.218 176.117 -0.061 0.000 1.075 417 I CA -0.526 60.810 61.300 0.061 0.000 1.333 417 I CB 0.537 38.403 38.000 -0.223 0.000 1.415 417 I HN 0.295 nan 8.210 nan 0.000 0.502 418 H N 7.405 126.271 119.070 -0.340 0.000 2.878 418 H HA 0.189 4.739 4.556 -0.010 0.000 0.290 418 H C 0.266 175.459 175.328 -0.224 0.000 1.065 418 H CA -0.376 55.111 56.048 -0.934 0.000 1.477 418 H CB 1.066 30.257 29.762 -0.951 0.000 1.484 418 H HN 0.684 nan 8.280 nan 0.000 0.504 419 L N 4.298 125.296 121.223 -0.375 0.000 2.253 419 L HA 0.284 4.618 4.340 -0.010 0.000 0.205 419 L C 1.227 177.971 176.870 -0.210 0.000 1.078 419 L CA 0.785 55.599 54.840 -0.044 0.000 0.805 419 L CB 0.294 42.409 42.059 0.094 0.000 0.963 419 L HN 0.820 nan 8.230 nan 0.000 0.459 420 G N -1.315 107.213 108.800 -0.454 0.000 2.320 420 G HA2 0.378 4.332 3.960 -0.010 0.000 0.296 420 G HA3 0.378 4.332 3.960 -0.010 0.000 0.296 420 G C -1.463 173.371 174.900 -0.110 0.000 1.306 420 G CA -0.478 44.346 45.100 -0.459 0.000 0.836 420 G HN -0.238 nan 8.290 nan 0.000 0.517 421 T N 0.066 114.430 114.554 -0.315 0.000 2.952 421 T HA 0.546 4.890 4.350 -0.010 0.000 0.305 421 T C -1.324 173.361 174.700 -0.026 0.000 1.064 421 T CA -0.393 61.723 62.100 0.028 0.000 1.008 421 T CB 1.864 70.824 68.868 0.152 0.000 1.078 421 T HN 0.786 nan 8.240 nan 0.000 0.459 422 L N 4.722 126.054 121.223 0.182 0.000 2.272 422 L HA 0.669 5.003 4.340 -0.010 0.000 0.289 422 L C -0.249 176.695 176.870 0.123 0.000 1.032 422 L CA 0.220 55.172 54.840 0.187 0.000 0.810 422 L CB 0.585 42.786 42.059 0.237 0.000 1.205 422 L HN 0.818 nan 8.230 nan 0.000 0.422 423 Q N 3.554 123.405 119.800 0.085 0.000 2.685 423 Q HA 0.418 4.752 4.340 -0.010 0.000 0.301 423 Q C -1.662 174.365 176.000 0.046 0.000 0.924 423 Q CA -1.156 54.686 55.803 0.064 0.000 0.755 423 Q CB 1.534 30.312 28.738 0.067 0.000 1.470 423 Q HN 0.467 nan 8.270 nan 0.000 0.434 424 L N 1.320 122.562 121.223 0.033 0.000 2.367 424 L HA 0.326 4.660 4.340 -0.010 0.000 0.275 424 L C -0.936 175.947 176.870 0.022 0.000 1.129 424 L CA 0.957 55.812 54.840 0.024 0.000 0.839 424 L CB 0.511 42.579 42.059 0.014 0.000 1.133 424 L HN 0.666 nan 8.230 nan 0.000 0.453 425 E N 3.056 123.269 120.200 0.021 0.000 2.260 425 E HA 0.303 4.647 4.350 -0.010 0.000 0.266 425 E C -0.400 176.209 176.600 0.016 0.000 0.887 425 E CA -0.537 55.873 56.400 0.017 0.000 0.777 425 E CB 1.393 31.102 29.700 0.014 0.000 1.205 425 E HN 0.557 nan 8.360 nan 0.000 0.414 426 S N 2.691 118.400 115.700 0.015 0.000 3.559 426 S HA -0.253 4.212 4.470 -0.010 0.000 0.369 426 S C 0.621 175.230 174.600 0.016 0.000 0.987 426 S CA 1.049 59.258 58.200 0.015 0.000 1.187 426 S CB -1.255 61.953 63.200 0.013 0.000 0.914 426 S HN 0.927 nan 8.310 nan 0.000 0.480 427 N N -1.583 117.126 118.700 0.016 0.000 2.713 427 N HA -0.205 4.529 4.740 -0.010 0.000 0.251 427 N C -0.407 175.112 175.510 0.016 0.000 1.117 427 N CA 1.271 54.330 53.050 0.015 0.000 0.770 427 N CB -0.816 37.680 38.487 0.015 0.000 1.137 427 N HN 0.856 nan 8.380 nan 0.000 0.566 428 V N 0.768 120.693 119.914 0.019 0.000 2.540 428 V HA 0.533 4.647 4.120 -0.010 0.000 0.302 428 V C 0.083 176.194 176.094 0.028 0.000 1.035 428 V CA -0.885 61.428 62.300 0.022 0.000 0.873 428 V CB 1.490 33.327 31.823 0.023 0.000 0.992 428 V HN 0.074 nan 8.190 nan 0.000 0.428 429 M N 6.726 126.346 119.600 0.033 0.000 2.246 429 M HA 0.395 4.869 4.480 -0.010 0.000 0.350 429 M C -0.308 176.027 176.300 0.059 0.000 1.406 429 M CA 0.433 55.761 55.300 0.046 0.000 1.089 429 M CB 0.323 32.953 32.600 0.049 0.000 1.782 429 M HN 0.486 nan 8.290 nan 0.000 0.457 430 K N 3.798 124.238 120.400 0.068 0.000 2.427 430 K HA 0.344 4.658 4.320 -0.010 0.000 0.252 430 K C -1.326 175.341 176.600 0.112 0.000 0.931 430 K CA -0.648 55.688 56.287 0.081 0.000 0.793 430 K CB 2.365 34.893 32.500 0.046 0.000 1.211 430 K HN 0.558 nan 8.250 nan 0.000 0.426 431 Y N 1.045 121.359 120.300 0.024 0.000 2.320 431 Y HA 0.301 4.845 4.550 -0.010 0.000 0.334 431 Y C -0.519 175.388 175.900 0.013 0.000 1.055 431 Y CA 0.101 58.216 58.100 0.025 0.000 1.143 431 Y CB 1.293 39.766 38.460 0.023 0.000 1.193 431 Y HN 0.430 nan 8.280 nan 0.000 0.477 432 T N 6.124 120.281 114.554 -0.661 0.000 2.792 432 T HA 0.112 4.456 4.350 -0.010 0.000 0.280 432 T C -1.278 172.924 174.700 -0.829 0.000 0.990 432 T CA -0.720 61.065 62.100 -0.526 0.000 0.960 432 T CB 0.718 69.422 68.868 -0.274 0.000 0.939 432 T HN 0.553 nan 8.240 nan 0.000 0.439 433 D N 2.320 122.471 120.400 -0.415 0.000 2.339 433 D HA 0.297 4.931 4.640 -0.010 0.000 0.256 433 D C 1.141 177.302 176.300 -0.233 0.000 1.214 433 D CA -0.541 53.346 54.000 -0.188 0.000 0.877 433 D CB 1.099 41.943 40.800 0.074 0.000 1.111 433 D HN 0.556 nan 8.370 nan 0.000 0.478 434 A N 3.645 126.250 122.820 -0.359 0.000 2.070 434 A HA -0.138 4.176 4.320 -0.010 0.000 0.220 434 A C 1.317 178.540 177.584 -0.601 0.000 1.159 434 A CA 0.628 52.326 52.037 -0.565 0.000 0.656 434 A CB -0.490 17.942 19.000 -0.946 0.000 0.800 434 A HN 0.738 nan 8.150 nan 0.000 0.453 435 W N -0.376 120.788 121.300 -0.227 0.000 3.239 435 W HA 0.578 5.232 4.660 -0.010 0.000 0.348 435 W C 1.035 177.452 176.519 -0.169 0.000 1.183 435 W CA -0.287 56.936 57.345 -0.203 0.000 1.819 435 W CB -0.180 29.106 29.460 -0.291 0.000 1.091 435 W HN 0.306 nan 8.180 nan 0.000 0.629 436 A N 0.640 123.460 122.820 -0.001 0.000 2.565 436 A HA 0.371 4.685 4.320 -0.010 0.000 0.237 436 A C 1.651 179.223 177.584 -0.021 0.000 1.053 436 A CA 1.256 53.284 52.037 -0.015 0.000 0.755 436 A CB -0.406 18.569 19.000 -0.043 0.000 0.980 436 A HN 1.045 nan 8.150 nan 0.000 0.506 437 G N 1.264 110.057 108.800 -0.012 0.000 2.184 437 G HA2 -0.219 3.736 3.960 -0.010 0.000 0.264 437 G HA3 -0.219 3.736 3.960 -0.010 0.000 0.264 437 G C 0.218 175.120 174.900 0.002 0.000 0.975 437 G CA 0.717 45.810 45.100 -0.012 0.000 0.642 437 G HN 0.743 nan 8.290 nan 0.000 0.536 438 K N 1.130 121.545 120.400 0.026 0.000 2.499 438 K HA 0.563 4.877 4.320 -0.010 0.000 0.215 438 K C 1.039 177.644 176.600 0.009 0.000 1.041 438 K CA 0.272 56.589 56.287 0.050 0.000 1.031 438 K CB 0.512 33.098 32.500 0.142 0.000 1.479 438 K HN 1.454 nan 8.250 nan 0.000 0.518 439 G N 1.533 110.325 108.800 -0.013 0.000 2.641 439 G HA2 -0.372 3.583 3.960 -0.010 0.000 0.254 439 G HA3 -0.372 3.583 3.960 -0.010 0.000 0.254 439 G C 0.623 175.481 174.900 -0.069 0.000 1.315 439 G CA 0.500 45.574 45.100 -0.044 0.000 0.907 439 G HN 0.462 nan 8.290 nan 0.000 0.572 440 T N -3.420 111.079 114.554 -0.092 0.000 2.958 440 T HA 0.528 4.872 4.350 -0.010 0.000 0.256 440 T C 0.437 175.048 174.700 -0.149 0.000 0.983 440 T CA 1.319 63.361 62.100 -0.096 0.000 0.924 440 T CB 0.738 69.570 68.868 -0.060 0.000 1.136 440 T HN 0.755 nan 8.240 nan 0.000 0.506 441 E N 0.365 120.446 120.200 -0.198 0.000 2.433 441 E HA 0.496 4.840 4.350 -0.010 0.000 0.278 441 E C -1.456 174.935 176.600 -0.348 0.000 0.976 441 E CA -0.867 55.391 56.400 -0.236 0.000 0.793 441 E CB 1.246 30.891 29.700 -0.093 0.000 1.311 441 E HN 0.190 nan 8.360 nan 0.000 0.460 442 F N 0.892 120.725 119.950 -0.195 0.000 2.410 442 F HA 0.323 4.844 4.527 -0.010 0.000 0.334 442 F C 0.981 176.711 175.800 -0.116 0.000 1.134 442 F CA -0.106 57.767 58.000 -0.212 0.000 1.227 442 F CB 0.621 39.449 39.000 -0.287 0.000 1.194 442 F HN 0.450 nan 8.300 nan 0.000 0.571 443 c N 1.197 119.883 118.600 0.144 0.000 3.239 443 c HA 0.811 5.375 4.570 -0.010 0.000 0.317 443 c C -1.062 173.109 174.090 0.136 0.000 1.310 443 c CA -1.559 54.830 56.329 0.099 0.000 1.371 443 c CB 0.615 43.165 42.510 0.067 0.000 1.714 443 c HN 0.743 nan 8.230 nan 0.000 0.473 444 L N 1.787 123.079 121.223 0.115 0.000 2.317 444 L HA 0.773 5.107 4.340 -0.010 0.000 0.281 444 L C -0.478 176.553 176.870 0.269 0.000 1.024 444 L CA -0.598 54.355 54.840 0.189 0.000 0.810 444 L CB 1.821 43.931 42.059 0.084 0.000 1.240 444 L HN 0.654 nan 8.230 nan 0.000 0.427 445 V N 2.205 122.328 119.914 0.348 0.000 2.384 445 V HA 0.212 4.326 4.120 -0.010 0.000 0.287 445 V C -0.008 176.218 176.094 0.220 0.000 1.020 445 V CA -0.654 61.798 62.300 0.254 0.000 0.850 445 V CB 1.690 33.636 31.823 0.206 0.000 0.987 445 V HN 0.715 nan 8.190 nan 0.000 0.436 446 E N 2.675 122.920 120.200 0.075 0.000 2.129 446 E HA 0.155 4.499 4.350 -0.010 0.000 0.283 446 E C 0.943 177.428 176.600 -0.193 0.000 1.080 446 E CA 0.156 56.360 56.400 -0.327 0.000 0.867 446 E CB 1.016 30.507 29.700 -0.348 0.000 1.056 446 E HN 0.893 nan 8.360 nan 0.000 0.404 447 T N 1.046 115.478 114.554 -0.203 0.000 3.037 447 T HA 0.415 4.759 4.350 -0.010 0.000 0.251 447 T C 0.409 175.053 174.700 -0.094 0.000 1.079 447 T CA 0.147 62.194 62.100 -0.089 0.000 1.067 447 T CB 0.550 69.398 68.868 -0.033 0.000 0.948 447 T HN 0.326 nan 8.240 nan 0.000 0.496 448 A N -0.149 122.580 122.820 -0.151 0.000 2.594 448 A HA 0.768 5.082 4.320 -0.010 0.000 0.295 448 A C -0.454 177.071 177.584 -0.098 0.000 1.071 448 A CA -0.533 51.451 52.037 -0.089 0.000 0.685 448 A CB 1.660 20.627 19.000 -0.056 0.000 1.285 448 A HN 0.208 nan 8.150 nan 0.000 0.405 449 T N -0.773 113.778 114.554 -0.005 0.000 2.618 449 T HA 0.755 5.099 4.350 -0.010 0.000 0.286 449 T C -0.064 174.696 174.700 0.100 0.000 1.027 449 T CA 0.378 62.528 62.100 0.084 0.000 1.063 449 T CB 1.189 70.135 68.868 0.130 0.000 1.440 449 T HN 2.027 nan 8.240 nan 0.000 0.505 450 A N 0.827 123.729 122.820 0.137 0.000 2.287 450 A HA 0.644 4.958 4.320 -0.010 0.000 0.273 450 A C 0.420 178.107 177.584 0.173 0.000 1.091 450 A CA -0.253 51.779 52.037 -0.008 0.000 0.817 450 A CB -0.059 18.673 19.000 -0.447 0.000 1.069 450 A HN 0.748 nan 8.150 nan 0.000 0.492 451 S N -0.061 115.699 115.700 0.100 0.000 2.596 451 S HA 0.365 4.829 4.470 -0.010 0.000 0.298 451 S C 1.391 176.078 174.600 0.145 0.000 1.255 451 S CA 1.262 59.520 58.200 0.098 0.000 1.083 451 S CB -0.082 63.143 63.200 0.042 0.000 0.837 451 S HN 2.195 nan 8.310 nan 0.000 0.499 452 G N 2.543 111.386 108.800 0.071 0.000 2.159 452 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.256 452 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.256 452 G C -0.173 174.629 174.900 -0.164 0.000 0.977 452 G CA 0.052 45.126 45.100 -0.044 0.000 0.652 452 G HN 0.643 nan 8.290 nan 0.000 0.531 453 Y N 0.757 121.095 120.300 0.064 0.000 2.453 453 Y HA 0.583 5.127 4.550 -0.010 0.000 0.326 453 Y C 0.665 176.605 175.900 0.066 0.000 1.186 453 Y CA -0.858 57.301 58.100 0.099 0.000 1.200 453 Y CB 0.930 39.513 38.460 0.205 0.000 1.247 453 Y HN 0.031 nan 8.280 nan 0.000 0.482 454 E N 2.522 122.837 120.200 0.193 0.000 2.227 454 E HA 0.238 4.582 4.350 -0.010 0.000 0.282 454 E C -0.782 175.885 176.600 0.112 0.000 1.015 454 E CA -0.489 55.977 56.400 0.111 0.000 0.823 454 E CB 1.449 31.191 29.700 0.070 0.000 1.081 454 E HN 0.547 nan 8.360 nan 0.000 0.396 455 L N 2.546 123.811 121.223 0.070 0.000 2.485 455 L HA -0.033 4.301 4.340 -0.010 0.000 0.275 455 L C 0.275 177.166 176.870 0.036 0.000 1.207 455 L CA -0.544 54.319 54.840 0.038 0.000 0.855 455 L CB 0.099 42.166 42.059 0.013 0.000 1.114 455 L HN 0.290 nan 8.230 nan 0.000 0.485 456 L N 6.523 127.766 121.223 0.033 0.000 2.615 456 L HA 0.009 4.343 4.340 -0.010 0.000 0.271 456 L C -0.995 175.895 176.870 0.032 0.000 1.183 456 L CA -0.330 54.536 54.840 0.043 0.000 0.933 456 L CB -0.170 41.933 42.059 0.075 0.000 1.199 456 L HN 0.470 nan 8.230 nan 0.000 0.487 457 P HA -0.058 nan 4.420 nan 0.000 0.225 457 P C -0.051 177.258 177.300 0.014 0.000 1.156 457 P CA 0.982 64.092 63.100 0.017 0.000 0.787 457 P CB 0.452 32.160 31.700 0.014 0.000 0.802 458 K N -0.083 120.330 120.400 0.021 0.000 2.328 458 K HA 0.502 4.816 4.320 -0.010 0.000 0.246 458 K C -2.685 173.934 176.600 0.032 0.000 0.955 458 K CA -2.461 53.836 56.287 0.016 0.000 0.817 458 K CB 1.108 33.614 32.500 0.011 0.000 1.208 458 K HN -0.208 nan 8.250 nan 0.000 0.432 459 P HA 0.003 nan 4.420 nan 0.000 0.267 459 P C -0.877 176.450 177.300 0.045 0.000 1.200 459 P CA -0.325 62.802 63.100 0.046 0.000 0.772 459 P CB 0.456 32.169 31.700 0.021 0.000 0.855 460 V N 4.962 124.914 119.914 0.063 0.000 2.348 460 V HA 0.125 4.240 4.120 -0.010 0.000 0.270 460 V C 0.559 176.662 176.094 0.015 0.000 1.037 460 V CA -0.661 61.658 62.300 0.032 0.000 0.872 460 V CB 0.390 32.227 31.823 0.024 0.000 1.002 460 V HN 0.389 nan 8.190 nan 0.000 0.464 461 I N 5.809 126.382 120.570 0.004 0.000 2.618 461 I HA 0.130 4.294 4.170 -0.010 0.000 0.284 461 I C 0.194 176.306 176.117 -0.010 0.000 1.146 461 I CA 0.384 61.684 61.300 0.000 0.000 1.425 461 I CB 1.022 39.017 38.000 -0.008 0.000 1.383 461 I HN 0.245 nan 8.210 nan 0.000 0.562 462 V N 7.489 127.405 119.914 0.003 0.000 2.443 462 V HA 0.271 4.386 4.120 -0.010 0.000 0.293 462 V C 0.227 176.332 176.094 0.019 0.000 1.021 462 V CA -1.060 61.230 62.300 -0.016 0.000 0.848 462 V CB 1.547 33.337 31.823 -0.055 0.000 0.998 462 V HN 0.589 nan 8.190 nan 0.000 0.424 463 K N 4.638 125.036 120.400 -0.003 0.000 2.310 463 K HA 0.560 4.874 4.320 -0.010 0.000 0.290 463 K C -1.005 175.602 176.600 0.012 0.000 1.077 463 K CA -0.390 55.902 56.287 0.010 0.000 0.922 463 K CB 1.032 33.526 32.500 -0.010 0.000 1.057 463 K HN 0.409 nan 8.250 nan 0.000 0.479 464 L N 3.966 125.233 121.223 0.073 0.000 2.555 464 L HA 0.214 4.548 4.340 -0.010 0.000 0.264 464 L C -1.277 175.668 176.870 0.125 0.000 0.972 464 L CA 0.068 54.939 54.840 0.052 0.000 0.876 464 L CB 1.201 43.223 42.059 -0.062 0.000 1.216 464 L HN 0.764 nan 8.230 nan 0.000 0.415 465 E N 4.038 124.272 120.200 0.056 0.000 2.430 465 E HA 0.916 5.260 4.350 -0.010 0.000 0.279 465 E C -1.787 174.817 176.600 0.005 0.000 1.003 465 E CA -1.092 55.345 56.400 0.061 0.000 0.801 465 E CB 1.892 31.612 29.700 0.034 0.000 1.313 465 E HN 0.512 nan 8.360 nan 0.000 0.459 466 A N 1.080 123.891 122.820 -0.016 0.000 2.437 466 A HA 0.860 5.174 4.320 -0.010 0.000 0.292 466 A C -1.056 176.186 177.584 -0.570 0.000 1.173 466 A CA -0.297 51.638 52.037 -0.171 0.000 0.785 466 A CB 1.286 20.261 19.000 -0.042 0.000 1.351 466 A HN 0.878 nan 8.150 nan 0.000 0.431 467 N N -2.000 116.243 118.700 -0.763 0.000 3.243 467 N HA 0.230 4.964 4.740 -0.010 0.000 0.280 467 N C 0.303 175.389 175.510 -0.705 0.000 1.545 467 N CA -0.063 52.376 53.050 -1.018 0.000 0.854 467 N CB 0.287 38.523 38.487 -0.419 0.000 1.612 467 N HN 0.636 nan 8.380 nan 0.000 0.577 468 E N -0.714 119.283 120.200 -0.339 0.000 2.209 468 E HA -0.221 4.123 4.350 -0.010 0.000 0.196 468 E C 0.815 177.391 176.600 -0.040 0.000 0.993 468 E CA 1.808 58.177 56.400 -0.052 0.000 0.819 468 E CB -0.238 29.487 29.700 0.043 0.000 0.745 468 E HN 0.569 nan 8.360 nan 0.000 0.477 469 S N 0.179 115.833 115.700 -0.077 0.000 2.527 469 S HA -0.007 4.457 4.470 -0.010 0.000 0.222 469 S C 0.832 175.411 174.600 -0.035 0.000 0.985 469 S CA 0.012 58.188 58.200 -0.041 0.000 0.921 469 S CB -0.377 62.799 63.200 -0.040 0.000 0.772 469 S HN 0.116 nan 8.310 nan 0.000 0.529 470 T N 4.843 119.359 114.554 -0.064 0.000 2.831 470 T HA 0.161 4.505 4.350 -0.010 0.000 0.291 470 T C 0.709 175.420 174.700 0.019 0.000 0.981 470 T CA 0.447 62.528 62.100 -0.032 0.000 1.174 470 T CB 0.114 68.951 68.868 -0.053 0.000 0.929 470 T HN 0.762 nan 8.240 nan 0.000 0.532 471 N N 1.165 119.879 118.700 0.024 0.000 2.167 471 N HA 0.155 4.889 4.740 -0.010 0.000 0.234 471 N C -0.343 175.191 175.510 0.041 0.000 1.312 471 N CA -0.351 52.723 53.050 0.041 0.000 0.861 471 N CB 0.039 38.545 38.487 0.032 0.000 1.217 471 N HN 0.466 nan 8.380 nan 0.000 0.504 472 V N -2.975 116.961 119.914 0.037 0.000 3.141 472 V HA 0.636 4.750 4.120 -0.010 0.000 0.312 472 V C -0.067 176.056 176.094 0.049 0.000 1.157 472 V CA -1.453 60.869 62.300 0.037 0.000 1.041 472 V CB 1.555 33.390 31.823 0.020 0.000 1.071 472 V HN 0.003 nan 8.190 nan 0.000 0.441 473 L N 2.161 123.413 121.223 0.047 0.000 2.499 473 L HA 0.362 4.696 4.340 -0.010 0.000 0.273 473 L C 0.032 176.923 176.870 0.035 0.000 1.195 473 L CA 0.734 55.609 54.840 0.058 0.000 0.882 473 L CB 0.681 42.765 42.059 0.043 0.000 1.133 473 L HN 0.617 nan 8.230 nan 0.000 0.483 474 V N 5.989 125.927 119.914 0.040 0.000 2.488 474 V HA 0.325 4.439 4.120 -0.010 0.000 0.277 474 V C 0.250 176.332 176.094 -0.019 0.000 1.046 474 V CA -0.428 61.876 62.300 0.007 0.000 0.986 474 V CB 0.795 32.623 31.823 0.007 0.000 0.989 474 V HN 0.815 nan 8.190 nan 0.000 0.475 475 E N 3.328 123.508 120.200 -0.033 0.000 2.312 475 E HA 0.647 4.992 4.350 -0.010 0.000 0.267 475 E C -1.201 175.360 176.600 -0.066 0.000 0.894 475 E CA -0.936 55.432 56.400 -0.054 0.000 0.773 475 E CB 2.757 32.431 29.700 -0.044 0.000 1.241 475 E HN 0.558 nan 8.360 nan 0.000 0.432 476 Q N 1.886 121.632 119.800 -0.090 0.000 2.289 476 Q HA 0.255 4.589 4.340 -0.010 0.000 0.270 476 Q C -1.736 174.203 176.000 -0.102 0.000 1.038 476 Q CA -0.619 55.131 55.803 -0.089 0.000 0.812 476 Q CB 1.722 30.402 28.738 -0.097 0.000 1.300 476 Q HN 0.334 nan 8.270 nan 0.000 0.427 477 K N 2.877 123.225 120.400 -0.087 0.000 2.183 477 K HA 0.581 4.895 4.320 -0.010 0.000 0.274 477 K C -1.266 175.272 176.600 -0.102 0.000 1.009 477 K CA -0.572 55.659 56.287 -0.094 0.000 0.888 477 K CB 0.911 33.368 32.500 -0.072 0.000 1.078 477 K HN 0.506 nan 8.250 nan 0.000 0.459 478 V N 5.607 125.443 119.914 -0.131 0.000 2.349 478 V HA 0.246 4.360 4.120 -0.010 0.000 0.284 478 V C -0.498 175.509 176.094 -0.144 0.000 1.014 478 V CA -0.911 61.305 62.300 -0.141 0.000 0.826 478 V CB 1.129 32.839 31.823 -0.188 0.000 1.009 478 V HN 0.725 nan 8.190 nan 0.000 0.431 479 K N 5.784 126.119 120.400 -0.107 0.000 2.276 479 K HA 0.647 4.962 4.320 -0.010 0.000 0.285 479 K C -0.869 175.671 176.600 -0.099 0.000 1.062 479 K CA -0.171 56.058 56.287 -0.097 0.000 0.918 479 K CB 1.393 33.853 32.500 -0.068 0.000 1.055 479 K HN 0.544 nan 8.250 nan 0.000 0.477 480 I N 2.216 122.716 120.570 -0.116 0.000 2.478 480 I HA 0.111 4.275 4.170 -0.010 0.000 0.287 480 I C -0.926 175.113 176.117 -0.131 0.000 1.042 480 I CA -0.842 60.397 61.300 -0.103 0.000 1.067 480 I CB 2.002 39.942 38.000 -0.099 0.000 1.233 480 I HN 0.515 nan 8.210 nan 0.000 0.431 481 D N 6.245 126.581 120.400 -0.107 0.000 2.349 481 D HA 0.272 4.907 4.640 -0.010 0.000 0.232 481 D C -0.542 175.676 176.300 -0.137 0.000 1.071 481 D CA -0.275 53.646 54.000 -0.133 0.000 0.832 481 D CB 0.968 41.733 40.800 -0.057 0.000 1.086 481 D HN 0.320 nan 8.370 nan 0.000 0.504 482 N N 3.437 121.954 118.700 -0.304 0.000 2.530 482 N HA 0.236 4.970 4.740 -0.010 0.000 0.277 482 N C -0.307 175.300 175.510 0.161 0.000 1.168 482 N CA -0.156 52.784 53.050 -0.184 0.000 0.979 482 N CB 1.238 39.371 38.487 -0.589 0.000 1.141 482 N HN 0.339 nan 8.380 nan 0.000 0.459 483 K N 1.712 122.306 120.400 0.323 0.000 2.318 483 K HA 0.367 4.682 4.320 -0.010 0.000 0.249 483 K C 0.065 176.807 176.600 0.236 0.000 0.942 483 K CA -0.627 55.839 56.287 0.298 0.000 0.808 483 K CB 2.503 35.080 32.500 0.128 0.000 1.189 483 K HN 0.376 nan 8.250 nan 0.000 0.428 484 K N 0.000 120.365 120.400 -0.059 0.000 2.780 484 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 484 K CA 0.000 56.150 56.287 -0.228 0.000 0.838 484 K CB 0.000 32.324 32.500 -0.294 0.000 1.064 484 K HN 0.000 nan 8.250 nan 0.000 0.543