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 2q46_1_B DATA FIRST_RESID 1 DATA SEQUENCE SANLPTVLVT GASGRTGQIV YKKLKEGSDK FVAKGLVRSA QGKEKIGGEA DATA SEQUENCE DVFIGDITDA DSINPAFQGI DALVILTSAV PKMKPGFDPT KGGRPEFIFE DATA SEQUENCE DGQYPEQVDW IGQKNQIDAA KVAGVKHIVV VGSMGGTNPD HPLNKLGNGN DATA SEQUENCE ILVWKRKAEQ YLADSGTPYT IIRAGGLLDK EGGVRELLVG KDDELLQTDT DATA SEQUENCE KTVPRADVAE VCIQALLFEE AKNKAFDLGS KPEGTSTPTK DFKALFSQVT DATA SEQUENCE SRF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.002 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 A N 1.538 124.356 122.820 -0.003 0.000 1.917 2 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 2 A C 1.612 179.180 177.584 -0.027 0.000 1.182 2 A CA 2.052 54.083 52.037 -0.011 0.000 0.633 2 A CB -0.966 18.027 19.000 -0.012 0.000 0.819 2 A HN 0.784 nan 8.150 nan 0.000 0.448 3 N N -1.562 117.117 118.700 -0.035 0.000 2.205 3 N HA 0.209 4.949 4.740 -0.000 0.000 0.201 3 N C -0.240 175.224 175.510 -0.077 0.000 1.128 3 N CA 0.169 53.184 53.050 -0.058 0.000 0.867 3 N CB 0.932 39.388 38.487 -0.052 0.000 0.996 3 N HN 0.455 nan 8.380 nan 0.000 0.503 4 L N 1.656 122.846 121.223 -0.055 0.000 2.470 4 L HA 0.406 4.746 4.340 -0.000 0.000 0.256 4 L C -2.866 173.995 176.870 -0.015 0.000 1.357 4 L CA -1.470 53.334 54.840 -0.060 0.000 0.902 4 L CB 1.615 43.650 42.059 -0.040 0.000 1.121 4 L HN -0.264 nan 8.230 nan 0.000 0.507 5 P HA 0.091 nan 4.420 nan 0.000 0.265 5 P C -0.579 176.793 177.300 0.119 0.000 1.193 5 P CA 0.316 63.459 63.100 0.073 0.000 0.765 5 P CB 0.721 32.497 31.700 0.127 0.000 0.823 6 T N 2.827 117.436 114.554 0.091 0.000 2.771 6 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 6 T C -0.146 174.599 174.700 0.075 0.000 0.954 6 T CA -0.230 61.920 62.100 0.084 0.000 1.045 6 T CB 0.277 69.178 68.868 0.056 0.000 0.917 6 T HN 0.026 nan 8.240 nan 0.000 0.484 7 V N 5.024 124.977 119.914 0.064 0.000 2.487 7 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 7 V C -0.469 175.609 176.094 -0.027 0.000 1.028 7 V CA -0.985 61.318 62.300 0.005 0.000 0.860 7 V CB 1.648 33.436 31.823 -0.058 0.000 0.991 7 V HN 0.675 nan 8.190 nan 0.000 0.427 8 L N 6.333 127.513 121.223 -0.072 0.000 2.282 8 L HA 0.723 5.063 4.340 -0.000 0.000 0.288 8 L C -0.399 176.406 176.870 -0.110 0.000 1.033 8 L CA 0.011 54.776 54.840 -0.124 0.000 0.807 8 L CB 1.635 43.511 42.059 -0.306 0.000 1.209 8 L HN 0.524 nan 8.230 nan 0.000 0.423 9 V N 5.680 125.558 119.914 -0.060 0.000 2.398 9 V HA 0.694 4.814 4.120 -0.000 0.000 0.286 9 V C 0.116 176.166 176.094 -0.072 0.000 1.026 9 V CA 0.259 62.531 62.300 -0.047 0.000 0.868 9 V CB 1.691 33.519 31.823 0.009 0.000 0.982 9 V HN 1.034 nan 8.190 nan 0.000 0.443 10 T N 2.571 117.089 114.554 -0.061 0.000 2.943 10 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 10 T C 0.843 175.525 174.700 -0.029 0.000 1.015 10 T CA 0.062 62.132 62.100 -0.052 0.000 1.042 10 T CB 1.308 70.168 68.868 -0.013 0.000 1.055 10 T HN 2.304 nan 8.240 nan 0.000 0.500 11 G N 0.205 108.988 108.800 -0.028 0.000 2.246 11 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.273 11 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.273 11 G C 0.872 175.750 174.900 -0.036 0.000 1.055 11 G CA 0.093 45.181 45.100 -0.021 0.000 0.851 11 G HN 1.450 nan 8.290 nan 0.000 0.500 12 A N -0.085 122.692 122.820 -0.073 0.000 2.066 12 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 12 A C 2.470 179.991 177.584 -0.105 0.000 1.157 12 A CA 2.213 54.184 52.037 -0.110 0.000 0.670 12 A CB -0.304 18.542 19.000 -0.257 0.000 0.804 12 A HN 1.722 nan 8.150 nan 0.000 0.453 13 S N -0.651 114.996 115.700 -0.087 0.000 2.575 13 S HA 0.352 4.822 4.470 -0.000 0.000 0.215 13 S C 1.085 175.671 174.600 -0.023 0.000 0.966 13 S CA 0.166 58.331 58.200 -0.059 0.000 0.911 13 S CB -0.534 62.631 63.200 -0.059 0.000 0.780 13 S HN 0.626 nan 8.310 nan 0.000 0.514 14 G N 1.302 110.092 108.800 -0.017 0.000 2.664 14 G HA2 0.266 4.226 3.960 -0.000 0.000 0.242 14 G HA3 0.266 4.226 3.960 -0.000 0.000 0.242 14 G C 0.611 175.514 174.900 0.004 0.000 1.225 14 G CA -0.712 44.386 45.100 -0.004 0.000 0.849 14 G HN 0.357 nan 8.290 nan 0.000 0.581 15 R N -0.590 119.914 120.500 0.006 0.000 2.073 15 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 15 R C 2.800 179.109 176.300 0.015 0.000 1.134 15 R CA 2.062 58.168 56.100 0.011 0.000 0.952 15 R CB -0.447 29.858 30.300 0.008 0.000 0.850 15 R HN 0.544 nan 8.270 nan 0.000 0.433 16 T N -0.555 114.007 114.554 0.014 0.000 2.937 16 T HA -0.004 4.345 4.350 -0.000 0.000 0.260 16 T C 1.858 176.570 174.700 0.019 0.000 1.051 16 T CA 1.057 63.167 62.100 0.016 0.000 1.141 16 T CB -0.213 68.664 68.868 0.014 0.000 0.879 16 T HN 0.497 nan 8.240 nan 0.000 0.459 17 G N 2.214 111.023 108.800 0.016 0.000 2.442 17 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 17 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 17 G C 1.552 176.483 174.900 0.053 0.000 1.141 17 G CA 0.978 46.090 45.100 0.020 0.000 0.763 17 G HN 0.657 nan 8.290 nan 0.000 0.554 18 Q N -0.081 119.750 119.800 0.050 0.000 2.167 18 Q HA 0.023 4.362 4.340 -0.000 0.000 0.202 18 Q C 2.453 178.520 176.000 0.113 0.000 0.970 18 Q CA 1.033 56.894 55.803 0.097 0.000 0.855 18 Q CB -0.408 28.369 28.738 0.066 0.000 0.911 18 Q HN 0.513 nan 8.270 nan 0.000 0.438 19 I N 0.932 121.538 120.570 0.061 0.000 2.252 19 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 19 I C 2.289 178.418 176.117 0.020 0.000 1.102 19 I CA 0.743 62.065 61.300 0.036 0.000 1.385 19 I CB -0.139 37.875 38.000 0.023 0.000 1.064 19 I HN 0.050 nan 8.210 nan 0.000 0.414 20 V N 0.224 120.151 119.914 0.022 0.000 2.427 20 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 20 V C 2.301 178.393 176.094 -0.005 0.000 1.051 20 V CA 1.833 64.124 62.300 -0.016 0.000 1.048 20 V CB -0.730 31.080 31.823 -0.022 0.000 0.666 20 V HN 0.424 nan 8.190 nan 0.000 0.456 21 Y N 1.278 121.541 120.300 -0.061 0.000 2.181 21 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 21 Y C 2.557 178.433 175.900 -0.041 0.000 1.146 21 Y CA 2.220 60.288 58.100 -0.054 0.000 1.164 21 Y CB -0.243 38.196 38.460 -0.034 0.000 0.982 21 Y HN 0.152 nan 8.280 nan 0.000 0.515 22 K N 0.247 120.579 120.400 -0.114 0.000 2.057 22 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 22 K C 2.115 178.621 176.600 -0.157 0.000 1.050 22 K CA 1.676 57.858 56.287 -0.175 0.000 0.935 22 K CB -0.083 32.396 32.500 -0.035 0.000 0.715 22 K HN 0.258 nan 8.250 nan 0.000 0.439 23 K N 0.383 120.721 120.400 -0.103 0.000 2.097 23 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 23 K C 2.011 178.551 176.600 -0.100 0.000 1.049 23 K CA 1.212 57.451 56.287 -0.081 0.000 0.933 23 K CB -0.036 32.423 32.500 -0.070 0.000 0.717 23 K HN 0.149 nan 8.250 nan 0.000 0.442 24 L N 0.668 121.783 121.223 -0.181 0.000 2.156 24 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 24 L C 2.397 179.205 176.870 -0.103 0.000 1.095 24 L CA 0.954 55.679 54.840 -0.192 0.000 0.770 24 L CB -0.225 41.674 42.059 -0.267 0.000 0.914 24 L HN 0.145 nan 8.230 nan 0.000 0.439 25 K N 0.123 120.383 120.400 -0.234 0.000 2.074 25 K HA -0.055 4.264 4.320 -0.000 0.000 0.214 25 K C 1.819 178.348 176.600 -0.118 0.000 1.029 25 K CA 0.606 56.749 56.287 -0.240 0.000 0.966 25 K CB 0.090 32.284 32.500 -0.509 0.000 0.945 25 K HN 0.009 nan 8.250 nan 0.000 0.453 26 E N -0.015 120.110 120.200 -0.126 0.000 2.347 26 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 26 E C 1.651 178.231 176.600 -0.032 0.000 1.008 26 E CA 0.783 57.145 56.400 -0.063 0.000 0.852 26 E CB 0.044 29.710 29.700 -0.056 0.000 0.783 26 E HN 0.594 nan 8.360 nan 0.000 0.505 27 G N 0.426 109.206 108.800 -0.032 0.000 2.880 27 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.209 27 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.209 27 G C 0.540 175.464 174.900 0.040 0.000 1.157 27 G CA 0.260 45.360 45.100 0.000 0.000 0.779 27 G HN 0.138 nan 8.290 nan 0.000 0.539 28 S N -0.519 115.224 115.700 0.072 0.000 2.649 28 S HA 0.312 4.781 4.470 -0.000 0.000 0.274 28 S C -0.846 173.802 174.600 0.080 0.000 1.176 28 S CA -0.599 57.670 58.200 0.115 0.000 0.988 28 S CB 1.510 64.884 63.200 0.290 0.000 1.071 28 S HN -0.060 nan 8.310 nan 0.000 0.478 29 D N 2.989 123.389 120.400 -0.001 0.000 2.363 29 D HA 0.133 4.772 4.640 -0.000 0.000 0.226 29 D C 1.298 177.525 176.300 -0.122 0.000 1.020 29 D CA 0.562 54.539 54.000 -0.037 0.000 0.892 29 D CB 0.299 41.076 40.800 -0.039 0.000 0.900 29 D HN 0.562 nan 8.370 nan 0.000 0.531 30 K N -0.686 119.566 120.400 -0.245 0.000 2.439 30 K HA 0.033 4.352 4.320 -0.000 0.000 0.197 30 K C -0.144 175.927 176.600 -0.882 0.000 1.041 30 K CA 0.525 56.445 56.287 -0.613 0.000 0.970 30 K CB 0.336 32.296 32.500 -0.901 0.000 0.773 30 K HN 0.104 nan 8.250 nan 0.000 0.479 31 F N -1.348 118.580 119.950 -0.036 0.000 2.626 31 F HA 0.328 4.854 4.527 -0.001 0.000 0.311 31 F C -0.409 175.373 175.800 -0.030 0.000 1.088 31 F CA -1.327 56.653 58.000 -0.032 0.000 0.949 31 F CB 1.226 40.204 39.000 -0.037 0.000 1.322 31 F HN -0.497 nan 8.300 nan 0.000 0.461 32 V N 2.098 122.127 119.914 0.192 0.000 2.357 32 V HA 0.724 4.844 4.120 -0.000 0.000 0.284 32 V C -0.177 175.978 176.094 0.101 0.000 1.018 32 V CA -0.703 61.661 62.300 0.106 0.000 0.841 32 V CB 1.188 33.056 31.823 0.074 0.000 0.991 32 V HN 0.891 nan 8.190 nan 0.000 0.437 33 A N 6.313 129.170 122.820 0.062 0.000 2.327 33 A HA 0.800 5.120 4.320 -0.000 0.000 0.283 33 A C -0.129 177.540 177.584 0.141 0.000 1.127 33 A CA -0.409 51.658 52.037 0.051 0.000 0.810 33 A CB 0.615 19.560 19.000 -0.093 0.000 1.066 33 A HN 0.812 nan 8.150 nan 0.000 0.492 34 K N 0.279 120.782 120.400 0.172 0.000 2.508 34 K HA 0.681 5.000 4.320 -0.000 0.000 0.260 34 K C -0.423 176.281 176.600 0.172 0.000 0.949 34 K CA -0.565 55.842 56.287 0.200 0.000 0.834 34 K CB 2.822 35.385 32.500 0.106 0.000 1.365 34 K HN 0.939 nan 8.250 nan 0.000 0.437 35 G N 0.873 109.738 108.800 0.108 0.000 2.696 35 G HA2 0.601 4.561 3.960 -0.000 0.000 0.295 35 G HA3 0.601 4.561 3.960 -0.000 0.000 0.295 35 G C -2.202 172.663 174.900 -0.059 0.000 1.398 35 G CA -0.586 44.470 45.100 -0.073 0.000 0.920 35 G HN 0.363 nan 8.290 nan 0.000 0.492 36 L N 2.128 123.288 121.223 -0.106 0.000 2.356 36 L HA 0.819 5.159 4.340 -0.000 0.000 0.277 36 L C -0.080 176.750 176.870 -0.067 0.000 0.996 36 L CA -0.767 54.036 54.840 -0.061 0.000 0.822 36 L CB 1.830 43.826 42.059 -0.105 0.000 1.256 36 L HN 0.737 nan 8.230 nan 0.000 0.413 37 V N 2.470 122.358 119.914 -0.043 0.000 3.019 37 V HA 0.638 4.758 4.120 -0.000 0.000 0.317 37 V C 0.914 177.000 176.094 -0.013 0.000 1.094 37 V CA -0.660 61.612 62.300 -0.046 0.000 1.000 37 V CB 1.753 33.531 31.823 -0.074 0.000 1.060 37 V HN 0.919 nan 8.190 nan 0.000 0.443 38 R N 0.807 121.299 120.500 -0.013 0.000 2.093 38 R HA 0.164 4.503 4.340 -0.000 0.000 0.224 38 R C 0.966 177.265 176.300 -0.000 0.000 1.101 38 R CA 1.299 57.398 56.100 -0.001 0.000 0.979 38 R CB 0.091 30.391 30.300 -0.001 0.000 0.877 38 R HN 1.057 nan 8.270 nan 0.000 0.441 39 S N -2.640 113.055 115.700 -0.008 0.000 2.806 39 S HA 0.589 5.059 4.470 -0.000 0.000 0.306 39 S C 0.595 175.185 174.600 -0.017 0.000 1.167 39 S CA -0.497 57.697 58.200 -0.008 0.000 0.847 39 S CB 1.332 64.528 63.200 -0.007 0.000 1.216 39 S HN 0.084 nan 8.310 nan 0.000 0.532 40 A N 0.772 123.583 122.820 -0.016 0.000 1.872 40 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 40 A C 2.292 179.862 177.584 -0.024 0.000 1.187 40 A CA 1.655 53.679 52.037 -0.022 0.000 0.614 40 A CB -1.407 17.582 19.000 -0.018 0.000 0.826 40 A HN 0.954 nan 8.150 nan 0.000 0.442 41 Q N -0.580 119.210 119.800 -0.018 0.000 2.291 41 Q HA 0.008 4.348 4.340 -0.000 0.000 0.205 41 Q C 1.773 177.760 176.000 -0.022 0.000 0.970 41 Q CA 1.510 57.304 55.803 -0.017 0.000 0.876 41 Q CB -0.693 28.039 28.738 -0.010 0.000 0.935 41 Q HN 0.420 nan 8.270 nan 0.000 0.455 42 G N 1.807 110.591 108.800 -0.026 0.000 2.402 42 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.216 42 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.216 42 G C 1.436 176.304 174.900 -0.055 0.000 1.162 42 G CA 0.733 45.812 45.100 -0.036 0.000 0.777 42 G HN 0.403 nan 8.290 nan 0.000 0.539 43 K N 0.400 120.765 120.400 -0.057 0.000 2.283 43 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 43 K C 2.164 178.731 176.600 -0.056 0.000 1.048 43 K CA 1.236 57.477 56.287 -0.077 0.000 0.948 43 K CB -0.044 32.413 32.500 -0.072 0.000 0.742 43 K HN 0.429 nan 8.250 nan 0.000 0.458 44 E N 0.780 120.959 120.200 -0.036 0.000 2.076 44 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 44 E C 1.857 178.451 176.600 -0.011 0.000 0.979 44 E CA 0.865 57.253 56.400 -0.020 0.000 0.807 44 E CB 0.091 29.782 29.700 -0.015 0.000 0.761 44 E HN 0.197 nan 8.360 nan 0.000 0.454 45 K N 1.095 121.487 120.400 -0.014 0.000 2.034 45 K HA -0.202 4.117 4.320 -0.000 0.000 0.214 45 K C 1.932 178.539 176.600 0.012 0.000 1.051 45 K CA 2.112 58.397 56.287 -0.003 0.000 0.931 45 K CB -0.508 31.986 32.500 -0.009 0.000 0.715 45 K HN 0.405 nan 8.250 nan 0.000 0.446 46 I N -2.936 117.633 120.570 -0.003 0.000 3.686 46 I HA 0.266 4.435 4.170 -0.000 0.000 0.308 46 I C 0.802 176.991 176.117 0.119 0.000 1.254 46 I CA 0.386 61.717 61.300 0.050 0.000 1.175 46 I CB 0.223 38.193 38.000 -0.051 0.000 1.009 46 I HN 0.482 nan 8.210 nan 0.000 0.459 47 G N 1.609 110.447 108.800 0.064 0.000 2.780 47 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.237 47 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.237 47 G C 0.714 175.634 174.900 0.033 0.000 1.965 47 G CA -0.150 44.992 45.100 0.070 0.000 1.577 47 G HN 1.378 nan 8.290 nan 0.000 0.543 48 G N 0.507 109.325 108.800 0.030 0.000 2.441 48 G HA2 0.299 4.259 3.960 -0.000 0.000 0.139 48 G HA3 0.299 4.259 3.960 -0.000 0.000 0.139 48 G C -0.308 174.584 174.900 -0.013 0.000 1.067 48 G CA 0.904 45.997 45.100 -0.012 0.000 0.766 48 G HN 0.917 nan 8.290 nan 0.000 0.484 49 E N -0.449 119.756 120.200 0.009 0.000 2.446 49 E HA 0.710 5.060 4.350 -0.000 0.000 0.251 49 E C 1.535 178.100 176.600 -0.059 0.000 1.087 49 E CA -0.535 55.862 56.400 -0.005 0.000 0.937 49 E CB 0.988 30.710 29.700 0.038 0.000 1.254 49 E HN 0.448 nan 8.360 nan 0.000 0.479 50 A N 1.117 123.895 122.820 -0.070 0.000 2.216 50 A HA -0.143 4.176 4.320 -0.000 0.000 0.214 50 A C 1.137 178.620 177.584 -0.169 0.000 1.160 50 A CA 1.428 53.379 52.037 -0.144 0.000 0.725 50 A CB -0.610 18.329 19.000 -0.102 0.000 0.784 50 A HN 0.587 nan 8.150 nan 0.000 0.472 51 D N -0.890 119.488 120.400 -0.036 0.000 2.340 51 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 51 D C 0.053 176.414 176.300 0.101 0.000 1.039 51 D CA 0.136 54.183 54.000 0.079 0.000 0.866 51 D CB -0.285 40.616 40.800 0.167 0.000 0.913 51 D HN 0.121 nan 8.370 nan 0.000 0.523 52 V N 1.163 121.033 119.914 -0.072 0.000 2.384 52 V HA 0.348 4.467 4.120 -0.000 0.000 0.287 52 V C -0.658 175.328 176.094 -0.180 0.000 1.020 52 V CA -0.832 61.426 62.300 -0.070 0.000 0.850 52 V CB 1.046 32.774 31.823 -0.159 0.000 0.987 52 V HN -0.119 nan 8.190 nan 0.000 0.436 53 F N 4.349 124.243 119.950 -0.094 0.000 2.422 53 F HA 0.598 5.124 4.527 -0.000 0.000 0.333 53 F C 0.340 176.100 175.800 -0.067 0.000 1.095 53 F CA -0.774 57.185 58.000 -0.067 0.000 1.038 53 F CB 1.426 40.387 39.000 -0.065 0.000 1.156 53 F HN 0.247 nan 8.300 nan 0.000 0.483 54 I N 2.407 123.051 120.570 0.124 0.000 2.312 54 I HA 0.631 4.801 4.170 -0.000 0.000 0.290 54 I C 0.322 176.490 176.117 0.086 0.000 1.008 54 I CA -0.056 61.282 61.300 0.063 0.000 1.226 54 I CB 0.774 38.785 38.000 0.018 0.000 1.371 54 I HN 0.704 nan 8.210 nan 0.000 0.468 55 G N 4.587 113.425 108.800 0.065 0.000 2.646 55 G HA2 0.292 4.252 3.960 -0.000 0.000 0.291 55 G HA3 0.292 4.252 3.960 -0.000 0.000 0.291 55 G C -2.250 172.672 174.900 0.037 0.000 1.445 55 G CA -0.396 44.740 45.100 0.060 0.000 0.814 55 G HN 0.440 nan 8.290 nan 0.000 0.495 56 D N 0.592 121.008 120.400 0.028 0.000 2.408 56 D HA 0.223 4.863 4.640 -0.000 0.000 0.243 56 D C 1.728 178.032 176.300 0.008 0.000 1.075 56 D CA -0.701 53.307 54.000 0.014 0.000 0.832 56 D CB 1.786 42.589 40.800 0.005 0.000 1.162 56 D HN 0.411 nan 8.370 nan 0.000 0.515 57 I N 1.399 121.972 120.570 0.005 0.000 2.756 57 I HA -0.109 4.061 4.170 -0.000 0.000 0.262 57 I C 1.502 177.587 176.117 -0.053 0.000 1.225 57 I CA 1.021 62.315 61.300 -0.009 0.000 1.472 57 I CB -0.440 37.559 38.000 -0.002 0.000 1.094 57 I HN 0.254 nan 8.210 nan 0.000 0.454 58 T N -2.529 111.995 114.554 -0.051 0.000 3.148 58 T HA -0.005 4.345 4.350 -0.000 0.000 0.253 58 T C 0.656 175.315 174.700 -0.069 0.000 1.134 58 T CA 0.138 62.193 62.100 -0.076 0.000 1.051 58 T CB -0.430 68.401 68.868 -0.062 0.000 0.959 58 T HN 0.396 nan 8.240 nan 0.000 0.525 59 D N 0.759 121.129 120.400 -0.049 0.000 2.458 59 D HA 0.604 5.243 4.640 -0.000 0.000 0.258 59 D C 1.259 177.535 176.300 -0.042 0.000 1.134 59 D CA -0.226 53.751 54.000 -0.039 0.000 0.915 59 D CB 0.964 41.753 40.800 -0.018 0.000 1.028 59 D HN 0.160 nan 8.370 nan 0.000 0.508 60 A N 3.442 126.222 122.820 -0.067 0.000 1.884 60 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 60 A C 1.698 179.249 177.584 -0.055 0.000 1.197 60 A CA 1.570 53.559 52.037 -0.080 0.000 0.637 60 A CB -0.214 18.722 19.000 -0.106 0.000 0.827 60 A HN 0.515 nan 8.150 nan 0.000 0.450 61 D N -0.288 120.088 120.400 -0.040 0.000 2.264 61 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 61 D C 2.318 178.622 176.300 0.007 0.000 0.966 61 D CA 1.443 55.431 54.000 -0.021 0.000 0.864 61 D CB -0.222 40.568 40.800 -0.016 0.000 0.933 61 D HN 0.638 nan 8.370 nan 0.000 0.499 62 S N 0.562 116.269 115.700 0.011 0.000 2.453 62 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 62 S C 2.059 176.697 174.600 0.063 0.000 1.005 62 S CA 0.286 58.508 58.200 0.035 0.000 0.949 62 S CB -0.530 62.687 63.200 0.029 0.000 0.774 62 S HN 0.517 nan 8.310 nan 0.000 0.510 63 I N -1.524 119.086 120.570 0.068 0.000 3.883 63 I HA 0.380 4.550 4.170 -0.000 0.000 0.326 63 I C 1.720 177.957 176.117 0.200 0.000 1.283 63 I CA 0.143 61.526 61.300 0.138 0.000 1.161 63 I CB -0.408 37.712 38.000 0.199 0.000 1.012 63 I HN 0.044 nan 8.210 nan 0.000 0.421 64 N N 2.536 121.296 118.700 0.099 0.000 2.120 64 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 64 N C -0.831 174.735 175.510 0.094 0.000 1.024 64 N CA 1.768 54.874 53.050 0.094 0.000 0.852 64 N CB -0.730 37.761 38.487 0.007 0.000 1.003 64 N HN 0.260 nan 8.380 nan 0.000 0.424 65 P HA -0.055 nan 4.420 nan 0.000 0.219 65 P C 0.673 177.655 177.300 -0.531 0.000 1.146 65 P CA 1.131 64.189 63.100 -0.070 0.000 0.808 65 P CB -0.083 31.700 31.700 0.138 0.000 0.779 66 A N -1.407 120.938 122.820 -0.792 0.000 2.019 66 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 66 A C 1.681 178.731 177.584 -0.890 0.000 1.164 66 A CA 1.350 52.534 52.037 -1.422 0.000 0.644 66 A CB -1.704 16.731 19.000 -0.941 0.000 0.805 66 A HN 0.168 nan 8.150 nan 0.000 0.449 67 F N 0.078 119.804 119.950 -0.374 0.000 2.710 67 F HA 0.046 4.572 4.527 -0.001 0.000 0.298 67 F C 0.779 176.493 175.800 -0.143 0.000 1.137 67 F CA 0.010 57.890 58.000 -0.201 0.000 1.444 67 F CB 0.042 38.965 39.000 -0.128 0.000 1.111 67 F HN 0.104 nan 8.300 nan 0.000 0.580 68 Q N 0.869 120.655 119.800 -0.022 0.000 2.300 68 Q HA 0.241 4.580 4.340 -0.000 0.000 0.280 68 Q C 1.297 177.300 176.000 0.006 0.000 1.033 68 Q CA 0.710 56.519 55.803 0.010 0.000 0.903 68 Q CB 0.282 29.027 28.738 0.013 0.000 1.195 68 Q HN 0.528 nan 8.270 nan 0.000 0.386 69 G N 2.033 110.850 108.800 0.029 0.000 2.148 69 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 69 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 69 G C 0.232 175.150 174.900 0.029 0.000 0.981 69 G CA 0.400 45.518 45.100 0.031 0.000 0.670 69 G HN 0.709 nan 8.290 nan 0.000 0.528 70 I N -3.025 117.562 120.570 0.029 0.000 2.612 70 I HA 0.669 4.838 4.170 -0.000 0.000 0.295 70 I C 0.434 176.582 176.117 0.051 0.000 1.011 70 I CA -0.802 60.516 61.300 0.029 0.000 1.326 70 I CB 1.101 39.100 38.000 -0.001 0.000 1.427 70 I HN -0.134 nan 8.210 nan 0.000 0.537 71 D N 3.714 124.147 120.400 0.056 0.000 2.423 71 D HA 0.354 4.994 4.640 -0.000 0.000 0.208 71 D C 0.371 176.724 176.300 0.088 0.000 1.068 71 D CA 0.408 54.449 54.000 0.068 0.000 0.860 71 D CB 1.272 42.112 40.800 0.067 0.000 0.992 71 D HN 0.719 nan 8.370 nan 0.000 0.504 72 A N 0.473 123.338 122.820 0.074 0.000 2.612 72 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 72 A C -2.081 175.513 177.584 0.018 0.000 1.075 72 A CA -0.609 51.466 52.037 0.062 0.000 0.680 72 A CB 1.675 20.706 19.000 0.051 0.000 1.279 72 A HN 0.054 nan 8.150 nan 0.000 0.411 73 L N 0.598 121.820 121.223 -0.001 0.000 2.445 73 L HA 0.809 5.149 4.340 -0.000 0.000 0.262 73 L C -1.650 175.192 176.870 -0.047 0.000 0.974 73 L CA -0.432 54.401 54.840 -0.011 0.000 0.822 73 L CB 2.409 44.514 42.059 0.078 0.000 1.339 73 L HN 0.608 nan 8.230 nan 0.000 0.409 74 V N 5.278 125.158 119.914 -0.057 0.000 2.448 74 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 74 V C 0.075 176.162 176.094 -0.012 0.000 1.025 74 V CA -0.517 61.750 62.300 -0.054 0.000 0.859 74 V CB 1.547 33.324 31.823 -0.077 0.000 0.988 74 V HN 0.572 nan 8.190 nan 0.000 0.431 75 I N 5.976 126.555 120.570 0.015 0.000 2.337 75 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 75 I C 0.248 176.377 176.117 0.020 0.000 1.046 75 I CA 0.098 61.419 61.300 0.036 0.000 1.324 75 I CB 1.007 39.045 38.000 0.063 0.000 1.409 75 I HN 0.576 nan 8.210 nan 0.000 0.494 76 L N 5.547 126.779 121.223 0.014 0.000 3.229 76 L HA 0.112 4.452 4.340 -0.000 0.000 0.286 76 L C 0.780 177.659 176.870 0.015 0.000 1.239 76 L CA -0.120 54.726 54.840 0.010 0.000 1.035 76 L CB 0.518 42.579 42.059 0.002 0.000 1.408 76 L HN 0.632 nan 8.230 nan 0.000 0.593 77 T N -2.437 112.130 114.554 0.023 0.000 2.918 77 T HA 0.397 4.747 4.350 -0.000 0.000 0.302 77 T C 0.137 174.854 174.700 0.029 0.000 1.045 77 T CA -0.344 61.770 62.100 0.024 0.000 1.114 77 T CB 2.016 70.901 68.868 0.029 0.000 0.965 77 T HN 0.087 nan 8.240 nan 0.000 0.540 78 S N 0.603 116.321 115.700 0.031 0.000 2.536 78 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 78 S C -0.226 174.410 174.600 0.059 0.000 1.134 78 S CA -0.531 57.695 58.200 0.044 0.000 0.897 78 S CB 1.057 64.281 63.200 0.040 0.000 1.094 78 S HN 1.272 nan 8.310 nan 0.000 0.473 79 A N 2.575 125.442 122.820 0.077 0.000 2.466 79 A HA 0.553 4.873 4.320 -0.000 0.000 0.238 79 A C -0.379 177.336 177.584 0.219 0.000 1.074 79 A CA -0.102 52.016 52.037 0.134 0.000 0.774 79 A CB 0.080 19.114 19.000 0.057 0.000 1.015 79 A HN 1.058 nan 8.150 nan 0.000 0.498 80 V N 4.425 124.479 119.914 0.234 0.000 2.380 80 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 80 V C -2.387 173.692 176.094 -0.024 0.000 1.015 80 V CA -1.168 61.191 62.300 0.099 0.000 0.834 80 V CB 1.248 33.097 31.823 0.045 0.000 1.009 80 V HN 0.827 nan 8.190 nan 0.000 0.428 81 P HA 0.391 nan 4.420 nan 0.000 0.275 81 P C -0.815 176.342 177.300 -0.238 0.000 1.228 81 P CA -0.407 62.278 63.100 -0.691 0.000 0.786 81 P CB 0.613 31.853 31.700 -0.767 0.000 0.927 82 K N 1.091 121.389 120.400 -0.170 0.000 2.385 82 K HA 0.645 4.965 4.320 -0.000 0.000 0.248 82 K C -0.692 175.901 176.600 -0.012 0.000 0.955 82 K CA -1.023 55.245 56.287 -0.032 0.000 0.816 82 K CB 1.784 34.251 32.500 -0.056 0.000 1.250 82 K HN 0.286 nan 8.250 nan 0.000 0.434 83 M N 2.978 122.552 119.600 -0.044 0.000 2.120 83 M HA 0.167 4.647 4.480 -0.000 0.000 0.354 83 M C -0.724 175.465 176.300 -0.186 0.000 1.287 83 M CA -0.217 54.931 55.300 -0.254 0.000 1.103 83 M CB 0.599 33.079 32.600 -0.201 0.000 1.623 83 M HN 0.525 nan 8.290 nan 0.000 0.471 84 K N 6.367 126.636 120.400 -0.217 0.000 2.527 84 K HA 0.013 4.333 4.320 -0.000 0.000 0.278 84 K C -1.580 174.979 176.600 -0.068 0.000 0.981 84 K CA -0.832 55.388 56.287 -0.111 0.000 1.009 84 K CB 0.118 32.560 32.500 -0.097 0.000 0.895 84 K HN 0.537 nan 8.250 nan 0.000 0.493 85 P HA -0.169 nan 4.420 nan 0.000 0.215 85 P C 1.288 178.606 177.300 0.030 0.000 1.157 85 P CA 1.468 64.568 63.100 -0.000 0.000 0.863 85 P CB -0.066 31.633 31.700 -0.001 0.000 0.787 86 G N -0.410 108.407 108.800 0.027 0.000 2.564 86 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 86 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 86 G C 0.395 175.327 174.900 0.053 0.000 1.120 86 G CA -0.380 44.738 45.100 0.030 0.000 0.752 86 G HN 0.211 nan 8.290 nan 0.000 0.558 87 F N 1.603 121.515 119.950 -0.063 0.000 2.512 87 F HA 0.080 4.607 4.527 -0.000 0.000 0.406 87 F C 0.228 176.003 175.800 -0.042 0.000 0.990 87 F CA -0.588 57.375 58.000 -0.062 0.000 1.137 87 F CB 0.490 39.440 39.000 -0.084 0.000 0.960 87 F HN -0.049 nan 8.300 nan 0.000 0.533 88 D N 9.214 129.130 120.400 -0.807 0.000 2.485 88 D HA 0.254 4.894 4.640 -0.000 0.000 0.256 88 D C -1.504 174.217 176.300 -0.966 0.000 1.141 88 D CA -2.216 51.407 54.000 -0.629 0.000 0.942 88 D CB 0.816 41.419 40.800 -0.329 0.000 1.003 88 D HN 0.232 nan 8.370 nan 0.000 0.507 89 P HA -0.215 nan 4.420 nan 0.000 0.218 89 P C 1.089 178.232 177.300 -0.262 0.000 1.152 89 P CA 1.416 64.111 63.100 -0.675 0.000 0.857 89 P CB -0.137 31.496 31.700 -0.112 0.000 0.787 90 T N -3.817 110.610 114.554 -0.212 0.000 3.148 90 T HA 0.055 4.405 4.350 -0.000 0.000 0.253 90 T C 1.695 176.329 174.700 -0.110 0.000 1.134 90 T CA 0.320 62.352 62.100 -0.113 0.000 1.051 90 T CB -0.425 68.394 68.868 -0.083 0.000 0.959 90 T HN 0.193 nan 8.240 nan 0.000 0.525 91 K N 1.172 121.473 120.400 -0.164 0.000 2.361 91 K HA 0.248 4.568 4.320 -0.000 0.000 0.196 91 K C 1.274 177.833 176.600 -0.068 0.000 1.039 91 K CA 0.639 56.857 56.287 -0.115 0.000 1.001 91 K CB -0.411 32.004 32.500 -0.143 0.000 0.795 91 K HN 0.475 nan 8.250 nan 0.000 0.495 92 G N 0.270 109.032 108.800 -0.063 0.000 2.255 92 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.239 92 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.239 92 G C 0.010 174.954 174.900 0.074 0.000 1.083 92 G CA -0.075 45.034 45.100 0.014 0.000 0.826 92 G HN 0.622 nan 8.290 nan 0.000 0.493 93 G N -0.686 108.211 108.800 0.162 0.000 3.209 93 G HA2 0.915 4.875 3.960 -0.000 0.000 0.236 93 G HA3 0.915 4.875 3.960 -0.000 0.000 0.236 93 G C -0.158 174.944 174.900 0.337 0.000 1.329 93 G CA -0.372 44.859 45.100 0.219 0.000 1.015 93 G HN 1.012 nan 8.290 nan 0.000 0.571 94 R N -0.442 120.153 120.500 0.159 0.000 2.740 94 R HA 0.615 4.954 4.340 -0.000 0.000 0.282 94 R C -2.972 173.040 176.300 -0.480 0.000 0.969 94 R CA -1.521 54.506 56.100 -0.121 0.000 0.918 94 R CB 1.530 31.793 30.300 -0.062 0.000 1.175 94 R HN 0.216 nan 8.270 nan 0.000 0.464 95 P HA -0.021 nan 4.420 nan 0.000 0.268 95 P C -0.865 176.001 177.300 -0.724 0.000 1.208 95 P CA 0.042 62.508 63.100 -1.055 0.000 0.777 95 P CB 0.492 31.550 31.700 -1.071 0.000 0.875 96 E N 1.665 121.483 120.200 -0.637 0.000 2.216 96 E HA 0.337 4.687 4.350 -0.000 0.000 0.279 96 E C -0.699 175.444 176.600 -0.762 0.000 0.997 96 E CA -0.231 55.877 56.400 -0.486 0.000 0.817 96 E CB 0.750 30.313 29.700 -0.229 0.000 1.096 96 E HN 0.342 nan 8.360 nan 0.000 0.393 97 F N 2.626 122.496 119.950 -0.133 0.000 2.467 97 F HA 0.437 4.964 4.527 -0.000 0.000 0.336 97 F C 0.482 176.144 175.800 -0.232 0.000 1.123 97 F CA -0.953 56.923 58.000 -0.206 0.000 0.964 97 F CB 1.048 39.906 39.000 -0.238 0.000 1.136 97 F HN 0.263 nan 8.300 nan 0.000 0.447 98 I N -0.306 120.177 120.570 -0.145 0.000 2.689 98 I HA 0.623 4.793 4.170 -0.000 0.000 0.299 98 I C -1.525 174.358 176.117 -0.390 0.000 1.059 98 I CA -0.916 60.273 61.300 -0.185 0.000 1.055 98 I CB 2.135 40.094 38.000 -0.068 0.000 1.243 98 I HN 0.239 nan 8.210 nan 0.000 0.425 99 F N 2.214 121.912 119.950 -0.420 0.000 2.399 99 F HA 0.377 4.904 4.527 -0.001 0.000 0.334 99 F C 0.918 176.454 175.800 -0.440 0.000 1.097 99 F CA -0.316 57.333 58.000 -0.584 0.000 1.076 99 F CB 1.164 39.448 39.000 -1.194 0.000 1.162 99 F HN 0.595 nan 8.300 nan 0.000 0.495 100 E N 1.656 121.851 120.200 -0.007 0.000 2.413 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.263 100 E C -0.776 175.926 176.600 0.170 0.000 1.015 100 E CA -0.473 55.965 56.400 0.064 0.000 0.916 100 E CB 0.551 30.284 29.700 0.055 0.000 0.947 100 E HN 0.562 nan 8.360 nan 0.000 0.440 101 D N 2.149 122.676 120.400 0.211 0.000 2.458 101 D HA 0.111 4.750 4.640 -0.000 0.000 0.243 101 D C 0.852 177.251 176.300 0.165 0.000 1.146 101 D CA 1.801 55.953 54.000 0.254 0.000 0.877 101 D CB 0.389 41.277 40.800 0.147 0.000 1.176 101 D HN 0.634 nan 8.370 nan 0.000 0.461 102 G N 3.371 112.267 108.800 0.161 0.000 2.217 102 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 102 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 102 G C 0.608 175.551 174.900 0.073 0.000 0.990 102 G CA 0.171 45.312 45.100 0.068 0.000 0.627 102 G HN 0.537 nan 8.290 nan 0.000 0.522 103 Q N -0.107 119.778 119.800 0.141 0.000 2.155 103 Q HA 0.363 4.702 4.340 -0.000 0.000 0.273 103 Q C -0.166 175.858 176.000 0.040 0.000 0.857 103 Q CA -0.332 55.518 55.803 0.077 0.000 1.116 103 Q CB 0.407 29.188 28.738 0.072 0.000 1.209 103 Q HN 0.628 nan 8.270 nan 0.000 0.460 104 Y N 0.780 120.984 120.300 -0.159 0.000 2.299 104 Y HA 0.062 4.612 4.550 -0.001 0.000 0.335 104 Y C -1.031 174.560 175.900 -0.515 0.000 1.287 104 Y CA -1.679 56.138 58.100 -0.472 0.000 1.424 104 Y CB 0.431 38.678 38.460 -0.355 0.000 1.326 104 Y HN 0.031 nan 8.280 nan 0.000 0.567 105 P HA -0.250 nan 4.420 nan 0.000 0.217 105 P C 1.148 178.319 177.300 -0.215 0.000 1.151 105 P CA 1.909 64.836 63.100 -0.288 0.000 0.849 105 P CB 0.182 31.767 31.700 -0.192 0.000 0.787 106 E N -0.755 119.183 120.200 -0.436 0.000 2.160 106 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 106 E C 1.738 178.068 176.600 -0.449 0.000 0.991 106 E CA 1.214 57.085 56.400 -0.882 0.000 0.810 106 E CB -0.017 28.983 29.700 -1.167 0.000 0.742 106 E HN 0.233 nan 8.360 nan 0.000 0.466 107 Q N -0.926 118.701 119.800 -0.288 0.000 2.259 107 Q HA 0.015 4.354 4.340 -0.000 0.000 0.201 107 Q C 1.960 177.861 176.000 -0.164 0.000 0.938 107 Q CA 0.730 56.404 55.803 -0.215 0.000 0.872 107 Q CB 0.522 29.179 28.738 -0.135 0.000 0.971 107 Q HN 0.114 nan 8.270 nan 0.000 0.494 108 V N 0.594 120.438 119.914 -0.116 0.000 2.492 108 V HA -0.100 4.020 4.120 -0.000 0.000 0.241 108 V C 1.082 177.155 176.094 -0.035 0.000 1.041 108 V CA 1.562 63.822 62.300 -0.067 0.000 1.057 108 V CB -0.134 31.669 31.823 -0.033 0.000 0.711 108 V HN 0.290 nan 8.190 nan 0.000 0.468 109 D N -1.426 118.972 120.400 -0.004 0.000 2.305 109 D HA -0.084 4.556 4.640 -0.000 0.000 0.206 109 D C 1.574 177.985 176.300 0.186 0.000 0.974 109 D CA 0.700 54.746 54.000 0.077 0.000 0.871 109 D CB 0.333 41.192 40.800 0.097 0.000 0.947 109 D HN 0.662 nan 8.370 nan 0.000 0.516 110 W N 0.960 122.226 121.300 -0.057 0.000 3.185 110 W HA -0.042 4.618 4.660 0.000 0.000 0.269 110 W C 1.525 177.973 176.519 -0.119 0.000 0.966 110 W CA -0.138 57.187 57.345 -0.034 0.000 2.064 110 W CB -0.272 29.199 29.460 0.018 0.000 1.203 110 W HN -0.322 nan 8.180 nan 0.000 0.555 111 I N 2.523 122.611 120.570 -0.803 0.000 2.194 111 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 111 I C 2.747 178.557 176.117 -0.511 0.000 1.093 111 I CA 2.083 62.837 61.300 -0.910 0.000 1.355 111 I CB -2.264 35.359 38.000 -0.629 0.000 1.046 111 I HN 0.273 nan 8.210 nan 0.000 0.413 112 G N -0.284 108.340 108.800 -0.292 0.000 2.422 112 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 112 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 112 G C 1.613 176.435 174.900 -0.130 0.000 1.140 112 G CA 0.202 45.197 45.100 -0.174 0.000 0.775 112 G HN 0.439 nan 8.290 nan 0.000 0.545 113 Q N -0.489 119.246 119.800 -0.108 0.000 2.269 113 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 113 Q C 2.404 178.355 176.000 -0.080 0.000 0.946 113 Q CA 0.574 56.363 55.803 -0.023 0.000 0.877 113 Q CB 0.006 28.788 28.738 0.074 0.000 0.963 113 Q HN 0.466 nan 8.270 nan 0.000 0.472 114 K N 0.789 121.009 120.400 -0.299 0.000 2.097 114 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 114 K C 1.494 177.931 176.600 -0.272 0.000 1.049 114 K CA 1.121 57.144 56.287 -0.440 0.000 0.933 114 K CB 0.158 32.023 32.500 -1.058 0.000 0.717 114 K HN 0.129 nan 8.250 nan 0.000 0.442 115 N N 1.199 119.728 118.700 -0.285 0.000 2.120 115 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 115 N C 1.810 177.157 175.510 -0.271 0.000 1.024 115 N CA 1.341 54.243 53.050 -0.246 0.000 0.852 115 N CB -0.210 38.149 38.487 -0.213 0.000 1.003 115 N HN 0.369 nan 8.380 nan 0.000 0.424 116 Q N 0.443 120.135 119.800 -0.180 0.000 2.050 116 Q HA -0.013 4.326 4.340 -0.000 0.000 0.202 116 Q C 2.203 178.098 176.000 -0.176 0.000 0.980 116 Q CA 0.968 56.672 55.803 -0.166 0.000 0.840 116 Q CB -0.104 28.726 28.738 0.154 0.000 0.898 116 Q HN 0.388 nan 8.270 nan 0.000 0.424 117 I N 1.023 121.579 120.570 -0.024 0.000 2.179 117 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 117 I C 1.598 177.706 176.117 -0.015 0.000 1.088 117 I CA 1.084 62.417 61.300 0.055 0.000 1.357 117 I CB -0.283 37.834 38.000 0.194 0.000 1.051 117 I HN 0.160 nan 8.210 nan 0.000 0.409 118 D N 1.081 121.455 120.400 -0.043 0.000 2.097 118 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 118 D C 2.267 178.452 176.300 -0.192 0.000 0.989 118 D CA 1.663 55.621 54.000 -0.070 0.000 0.827 118 D CB -0.260 40.496 40.800 -0.073 0.000 0.966 118 D HN 0.332 nan 8.370 nan 0.000 0.456 119 A N 0.890 123.469 122.820 -0.402 0.000 1.902 119 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 119 A C 2.286 179.594 177.584 -0.460 0.000 1.181 119 A CA 2.240 53.922 52.037 -0.592 0.000 0.623 119 A CB -0.755 17.522 19.000 -1.205 0.000 0.818 119 A HN 0.234 nan 8.150 nan 0.000 0.443 120 A N -0.445 122.138 122.820 -0.395 0.000 1.933 120 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 120 A C 2.113 179.725 177.584 0.047 0.000 1.175 120 A CA 1.823 53.919 52.037 0.099 0.000 0.628 120 A CB -0.364 18.787 19.000 0.251 0.000 0.814 120 A HN 0.534 nan 8.150 nan 0.000 0.444 121 K N -0.601 119.791 120.400 -0.013 0.000 2.103 121 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 121 K C 1.763 178.357 176.600 -0.009 0.000 1.052 121 K CA 1.132 57.420 56.287 0.003 0.000 0.945 121 K CB -0.150 32.346 32.500 -0.007 0.000 0.722 121 K HN 0.296 nan 8.250 nan 0.000 0.443 122 V N 1.037 120.927 119.914 -0.040 0.000 2.515 122 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 122 V C 2.116 178.207 176.094 -0.006 0.000 1.058 122 V CA 1.905 64.186 62.300 -0.031 0.000 1.064 122 V CB -0.380 31.408 31.823 -0.058 0.000 0.675 122 V HN 0.317 nan 8.190 nan 0.000 0.461 123 A N -0.635 122.192 122.820 0.012 0.000 2.119 123 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 123 A C 2.001 179.614 177.584 0.047 0.000 1.153 123 A CA 1.330 53.395 52.037 0.047 0.000 0.692 123 A CB -0.348 18.716 19.000 0.108 0.000 0.799 123 A HN 1.169 nan 8.150 nan 0.000 0.458 124 G N -1.984 106.841 108.800 0.043 0.000 2.168 124 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.197 124 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.197 124 G C 0.347 175.279 174.900 0.054 0.000 0.997 124 G CA 0.046 45.170 45.100 0.041 0.000 0.658 124 G HN 1.034 nan 8.290 nan 0.000 0.513 125 V N 0.638 120.596 119.914 0.074 0.000 2.975 125 V HA 0.183 4.303 4.120 -0.000 0.000 0.300 125 V C 1.552 177.696 176.094 0.083 0.000 1.186 125 V CA 2.022 64.375 62.300 0.089 0.000 1.311 125 V CB 0.932 32.826 31.823 0.119 0.000 0.917 125 V HN 0.481 nan 8.190 nan 0.000 0.512 126 K N 3.522 123.980 120.400 0.096 0.000 2.370 126 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 126 K C 0.352 177.039 176.600 0.146 0.000 1.070 126 K CA 0.230 56.571 56.287 0.090 0.000 0.998 126 K CB 0.430 32.971 32.500 0.069 0.000 0.911 126 K HN 0.849 nan 8.250 nan 0.000 0.533 127 H N -0.071 119.024 119.070 0.041 0.000 2.947 127 H HA 0.392 4.947 4.556 -0.001 0.000 0.354 127 H C -1.568 173.799 175.328 0.064 0.000 1.085 127 H CA -0.758 55.314 56.048 0.040 0.000 1.253 127 H CB 1.330 31.103 29.762 0.019 0.000 1.757 127 H HN -0.109 nan 8.280 nan 0.000 0.523 128 I N 5.872 126.597 120.570 0.259 0.000 2.436 128 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 128 I C -0.638 175.508 176.117 0.049 0.000 1.010 128 I CA -0.966 60.395 61.300 0.101 0.000 1.098 128 I CB 1.912 40.011 38.000 0.165 0.000 1.266 128 I HN 0.242 nan 8.210 nan 0.000 0.434 129 V N 7.038 126.894 119.914 -0.097 0.000 2.459 129 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 129 V C -0.343 175.753 176.094 0.004 0.000 1.029 129 V CA -0.723 61.542 62.300 -0.059 0.000 0.874 129 V CB 2.292 34.021 31.823 -0.157 0.000 0.985 129 V HN 0.479 nan 8.190 nan 0.000 0.438 130 V N 6.219 126.152 119.914 0.031 0.000 2.588 130 V HA 0.614 4.734 4.120 -0.000 0.000 0.304 130 V C -0.603 175.485 176.094 -0.010 0.000 1.042 130 V CA -0.354 61.960 62.300 0.024 0.000 0.877 130 V CB 2.334 34.189 31.823 0.052 0.000 0.996 130 V HN 0.621 nan 8.190 nan 0.000 0.425 131 V N 7.245 127.153 119.914 -0.011 0.000 2.432 131 V HA 0.816 4.935 4.120 -0.000 0.000 0.275 131 V C 0.891 176.969 176.094 -0.026 0.000 1.043 131 V CA 0.785 63.067 62.300 -0.029 0.000 0.925 131 V CB 0.799 32.615 31.823 -0.012 0.000 0.985 131 V HN 1.098 nan 8.190 nan 0.000 0.466 132 G N 2.974 111.741 108.800 -0.055 0.000 3.257 132 G HA2 0.688 4.648 3.960 -0.000 0.000 0.205 132 G HA3 0.688 4.648 3.960 -0.000 0.000 0.205 132 G C -0.768 174.094 174.900 -0.064 0.000 1.234 132 G CA -0.253 44.817 45.100 -0.050 0.000 0.918 132 G HN 0.751 nan 8.290 nan 0.000 0.602 133 S N -1.077 114.576 115.700 -0.078 0.000 2.549 133 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 133 S C -0.279 174.254 174.600 -0.111 0.000 1.109 133 S CA -0.621 57.527 58.200 -0.087 0.000 0.905 133 S CB 1.317 64.462 63.200 -0.091 0.000 1.081 133 S HN 0.472 nan 8.310 nan 0.000 0.477 134 M N 2.787 122.328 119.600 -0.099 0.000 2.243 134 M HA 0.390 4.870 4.480 -0.000 0.000 0.341 134 M C 1.360 177.561 176.300 -0.165 0.000 1.130 134 M CA 1.300 56.543 55.300 -0.095 0.000 1.162 134 M CB 0.771 33.345 32.600 -0.043 0.000 1.497 134 M HN 1.145 nan 8.290 nan 0.000 0.456 135 G N 1.048 109.759 108.800 -0.148 0.000 2.813 135 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.194 135 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.194 135 G C 0.817 175.648 174.900 -0.115 0.000 1.010 135 G CA -0.097 44.865 45.100 -0.231 0.000 0.771 135 G HN 0.888 nan 8.290 nan 0.000 0.485 136 G N 0.990 109.725 108.800 -0.109 0.000 2.625 136 G HA2 0.159 4.118 3.960 -0.000 0.000 0.214 136 G HA3 0.159 4.118 3.960 -0.000 0.000 0.214 136 G C 1.669 176.546 174.900 -0.038 0.000 1.132 136 G CA 2.487 47.541 45.100 -0.077 0.000 0.782 136 G HN 1.285 nan 8.290 nan 0.000 0.538 137 T N -2.971 111.572 114.554 -0.019 0.000 3.088 137 T HA 0.075 4.425 4.350 -0.000 0.000 0.259 137 T C 0.818 175.526 174.700 0.014 0.000 1.122 137 T CA 0.231 62.332 62.100 0.002 0.000 1.095 137 T CB 0.037 68.911 68.868 0.008 0.000 0.930 137 T HN 0.304 nan 8.240 nan 0.000 0.508 138 N N 1.351 120.068 118.700 0.028 0.000 2.682 138 N HA 0.283 5.022 4.740 -0.000 0.000 0.252 138 N C -2.523 173.013 175.510 0.045 0.000 1.081 138 N CA -2.007 51.068 53.050 0.042 0.000 0.844 138 N CB 1.829 40.359 38.487 0.072 0.000 1.167 138 N HN -0.097 nan 8.380 nan 0.000 0.523 139 P HA -0.101 nan 4.420 nan 0.000 0.220 139 P C 0.161 177.471 177.300 0.017 0.000 1.144 139 P CA 1.005 64.095 63.100 -0.017 0.000 0.800 139 P CB 0.276 31.944 31.700 -0.053 0.000 0.772 140 D N -3.007 117.409 120.400 0.028 0.000 2.363 140 D HA -0.073 4.567 4.640 -0.000 0.000 0.226 140 D C 0.754 177.082 176.300 0.046 0.000 1.020 140 D CA 0.408 54.423 54.000 0.026 0.000 0.892 140 D CB -0.742 40.061 40.800 0.004 0.000 0.900 140 D HN 0.272 nan 8.370 nan 0.000 0.531 141 H N 0.988 120.053 119.070 -0.009 0.000 3.064 141 H HA -0.035 4.520 4.556 -0.001 0.000 0.329 141 H C -1.487 173.846 175.328 0.007 0.000 1.020 141 H CA -0.760 55.287 56.048 -0.003 0.000 1.402 141 H CB 1.403 31.161 29.762 -0.007 0.000 1.379 141 H HN -0.121 nan 8.280 nan 0.000 0.594 142 P HA -0.161 nan 4.420 nan 0.000 0.216 142 P C 1.909 179.321 177.300 0.188 0.000 1.150 142 P CA 1.001 64.139 63.100 0.063 0.000 0.843 142 P CB 0.193 31.866 31.700 -0.044 0.000 0.787 143 L N -0.854 120.596 121.223 0.379 0.000 2.187 143 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 143 L C 1.780 178.740 176.870 0.150 0.000 1.100 143 L CA 1.325 56.280 54.840 0.191 0.000 0.765 143 L CB -0.830 41.274 42.059 0.075 0.000 0.904 143 L HN 0.103 nan 8.230 nan 0.000 0.437 144 N N 0.084 118.877 118.700 0.155 0.000 2.550 144 N HA -0.101 4.638 4.740 -0.000 0.000 0.186 144 N C 1.304 176.902 175.510 0.146 0.000 1.110 144 N CA 0.771 53.898 53.050 0.129 0.000 0.912 144 N CB 0.152 38.691 38.487 0.087 0.000 0.968 144 N HN 0.381 nan 8.380 nan 0.000 0.448 145 K N 0.224 120.708 120.400 0.141 0.000 2.354 145 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 145 K C 0.435 177.133 176.600 0.165 0.000 1.038 145 K CA -0.375 55.995 56.287 0.139 0.000 1.052 145 K CB -0.004 32.556 32.500 0.101 0.000 0.861 145 K HN 0.024 nan 8.250 nan 0.000 0.535 146 L N 2.308 123.629 121.223 0.162 0.000 2.638 146 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 146 L C 0.777 177.802 176.870 0.258 0.000 1.147 146 L CA 1.171 56.099 54.840 0.148 0.000 0.941 146 L CB -0.716 41.379 42.059 0.059 0.000 1.251 146 L HN 0.637 nan 8.230 nan 0.000 0.479 147 G N 4.163 113.106 108.800 0.238 0.000 2.179 147 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.257 147 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.257 147 G C 0.825 175.974 174.900 0.416 0.000 1.010 147 G CA 0.553 45.843 45.100 0.316 0.000 0.736 147 G HN 1.231 nan 8.290 nan 0.000 0.513 148 N N -1.467 117.412 118.700 0.297 0.000 2.686 148 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 148 N C 1.576 177.278 175.510 0.320 0.000 1.082 148 N CA 1.233 54.436 53.050 0.256 0.000 0.725 148 N CB -1.092 37.520 38.487 0.208 0.000 1.009 148 N HN 1.117 nan 8.380 nan 0.000 0.545 149 G N 0.123 109.157 108.800 0.390 0.000 2.551 149 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 149 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 149 G C 0.761 175.838 174.900 0.294 0.000 1.137 149 G CA 0.677 45.979 45.100 0.337 0.000 0.798 149 G HN 0.554 nan 8.290 nan 0.000 0.536 150 N N -0.870 117.975 118.700 0.242 0.000 2.721 150 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 150 N C 1.130 176.761 175.510 0.202 0.000 1.072 150 N CA 0.628 53.777 53.050 0.166 0.000 0.710 150 N CB -1.331 37.220 38.487 0.108 0.000 0.993 150 N HN 0.456 nan 8.380 nan 0.000 0.547 151 I N -0.512 120.172 120.570 0.189 0.000 2.194 151 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 151 I C 1.638 177.819 176.117 0.107 0.000 1.093 151 I CA 1.358 62.755 61.300 0.162 0.000 1.355 151 I CB 0.072 38.152 38.000 0.133 0.000 1.046 151 I HN 0.219 nan 8.210 nan 0.000 0.413 152 L N -0.288 120.952 121.223 0.028 0.000 2.093 152 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 152 L C 2.307 179.141 176.870 -0.061 0.000 1.085 152 L CA 1.289 56.109 54.840 -0.034 0.000 0.755 152 L CB -0.861 41.141 42.059 -0.096 0.000 0.904 152 L HN 0.078 nan 8.230 nan 0.000 0.435 153 V N -2.034 117.803 119.914 -0.129 0.000 2.358 153 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 153 V C 2.160 178.062 176.094 -0.321 0.000 1.047 153 V CA 1.639 63.767 62.300 -0.287 0.000 1.035 153 V CB -0.680 30.858 31.823 -0.474 0.000 0.658 153 V HN 0.496 nan 8.190 nan 0.000 0.452 154 W N 0.254 121.505 121.300 -0.081 0.000 2.418 154 W HA -0.063 4.598 4.660 0.001 0.000 0.292 154 W C 2.544 179.049 176.519 -0.024 0.000 1.213 154 W CA 0.814 58.103 57.345 -0.093 0.000 1.283 154 W CB -0.168 29.296 29.460 0.007 0.000 1.119 154 W HN 0.087 nan 8.180 nan 0.000 0.542 155 K N 0.340 120.861 120.400 0.202 0.000 2.057 155 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 155 K C 2.046 178.703 176.600 0.095 0.000 1.049 155 K CA 1.380 57.756 56.287 0.148 0.000 0.931 155 K CB -0.365 32.182 32.500 0.079 0.000 0.714 155 K HN 0.066 nan 8.250 nan 0.000 0.440 156 R N 1.690 122.206 120.500 0.026 0.000 2.120 156 R HA -0.139 4.200 4.340 -0.000 0.000 0.234 156 R C 2.184 178.521 176.300 0.061 0.000 1.123 156 R CA 1.501 57.626 56.100 0.042 0.000 0.975 156 R CB 0.022 30.326 30.300 0.008 0.000 0.866 156 R HN 0.024 nan 8.270 nan 0.000 0.446 157 K N -0.145 120.201 120.400 -0.091 0.000 2.097 157 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 157 K C 1.847 178.402 176.600 -0.076 0.000 1.049 157 K CA 1.360 57.494 56.287 -0.254 0.000 0.933 157 K CB -0.109 31.984 32.500 -0.678 0.000 0.717 157 K HN 0.256 nan 8.250 nan 0.000 0.442 158 A N 1.296 124.215 122.820 0.166 0.000 1.898 158 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 158 A C 1.816 179.590 177.584 0.317 0.000 1.181 158 A CA 1.581 53.887 52.037 0.450 0.000 0.620 158 A CB -0.435 18.830 19.000 0.443 0.000 0.819 158 A HN 0.448 nan 8.150 nan 0.000 0.442 159 E N -0.943 119.389 120.200 0.220 0.000 2.023 159 E HA -0.295 4.054 4.350 -0.000 0.000 0.196 159 E C 2.296 179.069 176.600 0.289 0.000 1.003 159 E CA 1.572 58.093 56.400 0.202 0.000 0.809 159 E CB -0.190 29.587 29.700 0.128 0.000 0.755 159 E HN 0.613 nan 8.360 nan 0.000 0.449 160 Q N 0.305 120.308 119.800 0.339 0.000 2.077 160 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 160 Q C 1.839 177.841 176.000 0.004 0.000 0.989 160 Q CA 1.738 57.517 55.803 -0.040 0.000 0.853 160 Q CB -0.655 27.938 28.738 -0.243 0.000 0.907 160 Q HN 0.461 nan 8.270 nan 0.000 0.418 161 Y N -0.325 119.983 120.300 0.013 0.000 2.081 161 Y HA -0.323 4.226 4.550 -0.001 0.000 0.280 161 Y C 1.954 177.879 175.900 0.042 0.000 1.163 161 Y CA 1.844 59.994 58.100 0.083 0.000 1.135 161 Y CB -0.351 38.280 38.460 0.285 0.000 0.970 161 Y HN 0.328 nan 8.280 nan 0.000 0.498 162 L N 0.601 121.886 121.223 0.103 0.000 1.994 162 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 162 L C 2.523 179.269 176.870 -0.207 0.000 1.071 162 L CA 2.213 57.038 54.840 -0.025 0.000 0.745 162 L CB -1.451 40.636 42.059 0.045 0.000 0.892 162 L HN 0.268 nan 8.230 nan 0.000 0.431 163 A N -0.788 121.793 122.820 -0.399 0.000 1.927 163 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 163 A C 1.877 179.360 177.584 -0.170 0.000 1.185 163 A CA 2.214 53.831 52.037 -0.700 0.000 0.639 163 A CB -0.850 17.925 19.000 -0.374 0.000 0.820 163 A HN 0.637 nan 8.150 nan 0.000 0.451 164 D N -0.659 119.651 120.400 -0.151 0.000 2.350 164 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 164 D C 2.006 178.231 176.300 -0.124 0.000 1.031 164 D CA 0.981 54.919 54.000 -0.103 0.000 0.861 164 D CB -0.110 40.614 40.800 -0.125 0.000 0.926 164 D HN 0.596 nan 8.370 nan 0.000 0.520 165 S N -0.123 115.471 115.700 -0.177 0.000 2.500 165 S HA 0.029 4.498 4.470 -0.000 0.000 0.239 165 S C 1.896 176.446 174.600 -0.082 0.000 0.989 165 S CA 1.035 59.100 58.200 -0.224 0.000 0.951 165 S CB -0.224 62.825 63.200 -0.251 0.000 0.759 165 S HN 0.312 nan 8.310 nan 0.000 0.523 166 G N -0.070 108.732 108.800 0.003 0.000 2.199 166 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 166 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 166 G C 0.182 175.118 174.900 0.060 0.000 0.982 166 G CA 0.322 45.440 45.100 0.030 0.000 0.632 166 G HN 0.679 nan 8.290 nan 0.000 0.529 167 T N 3.077 117.687 114.554 0.094 0.000 2.799 167 T HA 0.549 4.898 4.350 -0.000 0.000 0.286 167 T C -2.297 172.512 174.700 0.180 0.000 0.973 167 T CA -0.907 61.260 62.100 0.111 0.000 1.035 167 T CB 2.096 71.029 68.868 0.109 0.000 0.932 167 T HN 0.036 nan 8.240 nan 0.000 0.469 168 P HA 0.118 nan 4.420 nan 0.000 0.264 168 P C -1.158 176.225 177.300 0.137 0.000 1.183 168 P CA 0.114 63.177 63.100 -0.061 0.000 0.763 168 P CB 0.067 31.663 31.700 -0.175 0.000 0.807 169 Y N -1.091 119.297 120.300 0.147 0.000 2.581 169 Y HA 0.784 5.334 4.550 -0.001 0.000 0.345 169 Y C -0.791 175.245 175.900 0.227 0.000 1.036 169 Y CA -1.230 57.000 58.100 0.217 0.000 1.042 169 Y CB 0.824 39.370 38.460 0.144 0.000 1.289 169 Y HN 0.079 nan 8.280 nan 0.000 0.471 170 T N 3.665 118.478 114.554 0.431 0.000 3.038 170 T HA 0.447 4.797 4.350 -0.000 0.000 0.344 170 T C -0.821 174.000 174.700 0.202 0.000 1.054 170 T CA -0.304 61.986 62.100 0.317 0.000 1.092 170 T CB -0.118 68.897 68.868 0.246 0.000 1.031 170 T HN 0.586 nan 8.240 nan 0.000 0.482 171 I N 4.141 124.813 120.570 0.169 0.000 2.312 171 I HA 0.401 4.570 4.170 -0.000 0.000 0.291 171 I C -0.128 175.785 176.117 -0.341 0.000 1.031 171 I CA -0.432 60.840 61.300 -0.048 0.000 1.293 171 I CB 0.804 38.766 38.000 -0.063 0.000 1.403 171 I HN 0.475 nan 8.210 nan 0.000 0.484 172 I N 7.224 127.579 120.570 -0.359 0.000 2.354 172 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 172 I C 0.064 175.985 176.117 -0.326 0.000 1.007 172 I CA -0.568 60.386 61.300 -0.578 0.000 1.167 172 I CB 0.863 38.689 38.000 -0.289 0.000 1.320 172 I HN 0.451 nan 8.210 nan 0.000 0.458 173 R N 5.308 125.607 120.500 -0.335 0.000 2.369 173 R HA 0.541 4.881 4.340 -0.000 0.000 0.310 173 R C 0.058 176.295 176.300 -0.105 0.000 1.141 173 R CA -0.326 55.665 56.100 -0.180 0.000 1.116 173 R CB 1.093 31.288 30.300 -0.175 0.000 1.135 173 R HN 0.718 nan 8.270 nan 0.000 0.529 174 A N 1.745 124.524 122.820 -0.067 0.000 2.366 174 A HA 0.557 4.877 4.320 -0.000 0.000 0.249 174 A C 0.636 178.210 177.584 -0.017 0.000 1.084 174 A CA -0.065 51.961 52.037 -0.019 0.000 0.794 174 A CB 0.474 19.471 19.000 -0.004 0.000 1.034 174 A HN 0.688 nan 8.150 nan 0.000 0.491 175 G N -0.624 108.179 108.800 0.005 0.000 2.537 175 G HA2 0.508 4.468 3.960 -0.000 0.000 0.297 175 G HA3 0.508 4.468 3.960 -0.000 0.000 0.297 175 G C 0.594 175.497 174.900 0.004 0.000 1.310 175 G CA -0.229 44.874 45.100 0.005 0.000 1.027 175 G HN 1.421 nan 8.290 nan 0.000 0.505 176 G N -1.060 107.745 108.800 0.008 0.000 2.115 176 G HA2 0.232 4.191 3.960 -0.000 0.000 0.244 176 G HA3 0.232 4.191 3.960 -0.000 0.000 0.244 176 G C -0.158 174.746 174.900 0.006 0.000 1.105 176 G CA -0.092 45.010 45.100 0.004 0.000 0.893 176 G HN 0.330 nan 8.290 nan 0.000 0.443 177 L N 2.292 123.515 121.223 0.001 0.000 2.349 177 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 177 L C 0.674 177.547 176.870 0.005 0.000 1.115 177 L CA 0.223 55.066 54.840 0.005 0.000 0.820 177 L CB 1.215 43.275 42.059 0.001 0.000 1.135 177 L HN 0.369 nan 8.230 nan 0.000 0.445 178 L N 2.241 123.471 121.223 0.011 0.000 2.303 178 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 178 L C 0.331 177.208 176.870 0.013 0.000 1.011 178 L CA -0.742 54.105 54.840 0.011 0.000 0.818 178 L CB 1.674 43.742 42.059 0.014 0.000 1.326 178 L HN 0.498 nan 8.230 nan 0.000 0.435 179 D N -0.411 119.996 120.400 0.012 0.000 2.360 179 D HA 0.040 4.680 4.640 -0.000 0.000 0.210 179 D C 0.554 176.863 176.300 0.015 0.000 1.047 179 D CA 0.188 54.196 54.000 0.013 0.000 0.854 179 D CB 0.539 41.345 40.800 0.011 0.000 0.936 179 D HN 0.238 nan 8.370 nan 0.000 0.514 180 K N 1.621 122.030 120.400 0.015 0.000 2.402 180 K HA -0.041 4.279 4.320 -0.000 0.000 0.265 180 K C 0.578 177.190 176.600 0.020 0.000 0.978 180 K CA 0.144 56.441 56.287 0.016 0.000 0.913 180 K CB 0.401 32.910 32.500 0.016 0.000 0.954 180 K HN 0.124 nan 8.250 nan 0.000 0.511 181 E N -0.147 120.064 120.200 0.020 0.000 2.442 181 E HA 0.049 4.399 4.350 -0.000 0.000 0.262 181 E C -0.044 176.573 176.600 0.029 0.000 1.004 181 E CA 0.032 56.446 56.400 0.023 0.000 0.928 181 E CB 0.477 30.190 29.700 0.021 0.000 0.937 181 E HN 0.570 nan 8.360 nan 0.000 0.446 182 G N 1.234 110.054 108.800 0.034 0.000 2.434 182 G HA2 0.497 4.457 3.960 -0.000 0.000 0.330 182 G HA3 0.497 4.457 3.960 -0.000 0.000 0.330 182 G C 0.551 175.483 174.900 0.053 0.000 1.155 182 G CA -0.157 44.970 45.100 0.045 0.000 0.917 182 G HN 0.870 nan 8.290 nan 0.000 0.493 183 G N -1.333 107.509 108.800 0.070 0.000 2.157 183 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.248 183 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.248 183 G C 0.873 175.805 174.900 0.053 0.000 0.979 183 G CA 0.967 46.115 45.100 0.080 0.000 0.650 183 G HN 2.010 nan 8.290 nan 0.000 0.529 184 V N -3.055 116.882 119.914 0.038 0.000 3.477 184 V HA 0.569 4.689 4.120 -0.000 0.000 0.297 184 V C 0.813 176.914 176.094 0.011 0.000 1.433 184 V CA 0.344 62.657 62.300 0.022 0.000 1.052 184 V CB -0.103 31.732 31.823 0.019 0.000 0.895 184 V HN 0.396 nan 8.190 nan 0.000 0.438 185 R N 1.048 121.556 120.500 0.014 0.000 2.787 185 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 185 R C -0.445 175.843 176.300 -0.019 0.000 0.993 185 R CA -0.601 55.499 56.100 0.000 0.000 0.993 185 R CB 1.999 32.304 30.300 0.009 0.000 1.155 185 R HN 0.407 nan 8.270 nan 0.000 0.486 186 E N 2.933 123.114 120.200 -0.033 0.000 2.166 186 E HA 0.071 4.421 4.350 -0.000 0.000 0.279 186 E C -0.654 175.913 176.600 -0.055 0.000 1.095 186 E CA -0.234 56.128 56.400 -0.062 0.000 0.888 186 E CB 0.472 30.135 29.700 -0.062 0.000 1.041 186 E HN 0.329 nan 8.360 nan 0.000 0.414 187 L N 5.507 126.685 121.223 -0.077 0.000 2.380 187 L HA 0.238 4.577 4.340 -0.000 0.000 0.273 187 L C -0.027 176.798 176.870 -0.074 0.000 1.138 187 L CA -0.382 54.429 54.840 -0.050 0.000 0.832 187 L CB 0.452 42.490 42.059 -0.036 0.000 1.124 187 L HN 0.493 nan 8.230 nan 0.000 0.454 188 L N 3.705 124.909 121.223 -0.031 0.000 2.317 188 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 188 L C -0.448 176.419 176.870 -0.005 0.000 1.024 188 L CA -0.727 54.093 54.840 -0.033 0.000 0.810 188 L CB 2.084 44.138 42.059 -0.010 0.000 1.240 188 L HN 0.250 nan 8.230 nan 0.000 0.427 189 V N 2.286 122.171 119.914 -0.049 0.000 2.357 189 V HA 0.729 4.848 4.120 -0.000 0.000 0.284 189 V C 0.462 176.572 176.094 0.027 0.000 1.018 189 V CA -0.105 62.176 62.300 -0.032 0.000 0.841 189 V CB 1.393 33.073 31.823 -0.238 0.000 0.991 189 V HN 0.942 nan 8.190 nan 0.000 0.437 190 G N 4.149 113.021 108.800 0.119 0.000 3.211 190 G HA2 0.746 4.706 3.960 -0.000 0.000 0.262 190 G HA3 0.746 4.706 3.960 -0.000 0.000 0.262 190 G C -1.267 173.701 174.900 0.114 0.000 1.352 190 G CA -0.666 44.489 45.100 0.092 0.000 1.004 190 G HN 0.577 nan 8.290 nan 0.000 0.559 191 K N -0.162 120.279 120.400 0.069 0.000 2.535 191 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 191 K C -1.223 175.396 176.600 0.031 0.000 0.942 191 K CA -0.513 55.808 56.287 0.057 0.000 0.798 191 K CB 1.509 34.043 32.500 0.057 0.000 1.267 191 K HN 0.402 nan 8.250 nan 0.000 0.434 192 D N 3.673 124.080 120.400 0.011 0.000 2.708 192 D HA -0.190 4.449 4.640 -0.000 0.000 0.236 192 D C -0.672 175.634 176.300 0.010 0.000 1.146 192 D CA 1.868 55.869 54.000 0.003 0.000 0.662 192 D CB -0.822 39.987 40.800 0.014 0.000 1.059 192 D HN 0.888 nan 8.370 nan 0.000 0.428 193 D N -2.042 118.363 120.400 0.009 0.000 3.079 193 D HA -0.227 4.413 4.640 -0.000 0.000 0.214 193 D C 1.260 177.576 176.300 0.028 0.000 1.145 193 D CA 1.340 55.352 54.000 0.021 0.000 0.958 193 D CB -1.069 39.750 40.800 0.031 0.000 1.117 193 D HN 0.592 nan 8.370 nan 0.000 0.416 194 E N 0.004 120.219 120.200 0.025 0.000 2.070 194 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 194 E C 2.071 178.685 176.600 0.023 0.000 1.004 194 E CA 1.053 57.467 56.400 0.023 0.000 0.805 194 E CB -0.100 29.612 29.700 0.021 0.000 0.744 194 E HN 0.249 nan 8.360 nan 0.000 0.451 195 L N 0.823 122.062 121.223 0.026 0.000 2.263 195 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 195 L C 2.141 179.027 176.870 0.026 0.000 1.111 195 L CA 1.291 56.146 54.840 0.025 0.000 0.773 195 L CB -0.586 41.490 42.059 0.030 0.000 0.906 195 L HN 0.195 nan 8.230 nan 0.000 0.439 196 L N -0.962 120.280 121.223 0.033 0.000 2.362 196 L HA -0.178 4.162 4.340 -0.000 0.000 0.219 196 L C 1.409 178.296 176.870 0.028 0.000 1.134 196 L CA 0.854 55.718 54.840 0.041 0.000 0.807 196 L CB -0.348 41.749 42.059 0.064 0.000 0.927 196 L HN 0.446 nan 8.230 nan 0.000 0.447 197 Q N -0.143 119.670 119.800 0.021 0.000 2.237 197 Q HA 0.085 4.425 4.340 -0.000 0.000 0.252 197 Q C 0.300 176.307 176.000 0.011 0.000 0.877 197 Q CA -0.130 55.681 55.803 0.013 0.000 1.011 197 Q CB 0.505 29.250 28.738 0.011 0.000 1.118 197 Q HN 0.441 nan 8.270 nan 0.000 0.458 198 T N -4.582 109.979 114.554 0.012 0.000 2.696 198 T HA 0.335 4.684 4.350 -0.000 0.000 0.291 198 T C -0.706 174.000 174.700 0.010 0.000 1.095 198 T CA -0.755 61.350 62.100 0.009 0.000 1.026 198 T CB 1.359 70.232 68.868 0.008 0.000 1.390 198 T HN -0.077 nan 8.240 nan 0.000 0.513 199 D N 0.420 120.825 120.400 0.007 0.000 2.623 199 D HA 0.255 4.894 4.640 -0.000 0.000 0.252 199 D C 0.087 176.391 176.300 0.008 0.000 1.294 199 D CA -0.255 53.749 54.000 0.008 0.000 0.824 199 D CB 0.627 41.430 40.800 0.005 0.000 1.070 199 D HN 0.717 nan 8.370 nan 0.000 0.487 200 T N -1.559 113.000 114.554 0.009 0.000 3.516 200 T HA 0.167 4.517 4.350 -0.000 0.000 0.245 200 T C 0.644 175.352 174.700 0.014 0.000 1.077 200 T CA -0.776 61.329 62.100 0.008 0.000 1.222 200 T CB 0.003 68.873 68.868 0.004 0.000 1.045 200 T HN 0.112 nan 8.240 nan 0.000 0.585 201 K N -0.103 120.307 120.400 0.017 0.000 2.387 201 K HA 0.238 4.557 4.320 -0.000 0.000 0.203 201 K C 0.556 177.169 176.600 0.022 0.000 1.030 201 K CA -0.378 55.922 56.287 0.022 0.000 1.099 201 K CB 0.286 32.800 32.500 0.024 0.000 0.863 201 K HN 0.441 nan 8.250 nan 0.000 0.529 202 T N -2.075 112.491 114.554 0.020 0.000 2.905 202 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 202 T C -0.632 174.082 174.700 0.024 0.000 1.031 202 T CA -0.810 61.302 62.100 0.019 0.000 1.002 202 T CB 2.081 70.958 68.868 0.015 0.000 1.200 202 T HN 0.017 nan 8.240 nan 0.000 0.560 203 V N 0.825 120.754 119.914 0.025 0.000 2.971 203 V HA 0.508 4.627 4.120 -0.000 0.000 0.281 203 V C -3.134 172.978 176.094 0.031 0.000 1.470 203 V CA -1.855 60.464 62.300 0.033 0.000 0.966 203 V CB 2.421 34.272 31.823 0.046 0.000 1.156 203 V HN 0.857 nan 8.190 nan 0.000 0.441 204 P HA 0.344 nan 4.420 nan 0.000 0.268 204 P C 0.461 177.782 177.300 0.035 0.000 1.205 204 P CA 0.026 63.145 63.100 0.031 0.000 0.771 204 P CB 0.516 32.235 31.700 0.032 0.000 0.858 205 R N 2.713 123.230 120.500 0.028 0.000 2.103 205 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 205 R C 2.055 178.374 176.300 0.032 0.000 1.142 205 R CA 2.024 58.140 56.100 0.027 0.000 0.960 205 R CB -0.979 29.333 30.300 0.020 0.000 0.858 205 R HN 0.530 nan 8.270 nan 0.000 0.439 206 A N 1.139 123.978 122.820 0.032 0.000 1.978 206 A HA -0.206 4.113 4.320 -0.000 0.000 0.220 206 A C 1.618 179.229 177.584 0.045 0.000 1.170 206 A CA 1.719 53.776 52.037 0.033 0.000 0.636 206 A CB -0.289 18.730 19.000 0.032 0.000 0.810 206 A HN 0.226 nan 8.150 nan 0.000 0.448 207 D N -0.555 119.879 120.400 0.058 0.000 2.137 207 D HA -0.050 4.589 4.640 -0.000 0.000 0.202 207 D C 2.108 178.465 176.300 0.096 0.000 0.970 207 D CA 1.221 55.272 54.000 0.085 0.000 0.837 207 D CB -0.114 40.740 40.800 0.091 0.000 0.981 207 D HN 0.207 nan 8.370 nan 0.000 0.475 208 V N 1.860 121.823 119.914 0.081 0.000 2.332 208 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 208 V C 2.605 178.743 176.094 0.073 0.000 1.055 208 V CA 1.866 64.220 62.300 0.089 0.000 1.038 208 V CB -0.717 31.142 31.823 0.059 0.000 0.651 208 V HN 0.155 nan 8.190 nan 0.000 0.450 209 A N -0.047 122.799 122.820 0.043 0.000 1.883 209 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 209 A C 2.191 179.778 177.584 0.004 0.000 1.186 209 A CA 2.242 54.289 52.037 0.017 0.000 0.624 209 A CB -0.610 18.395 19.000 0.008 0.000 0.822 209 A HN 0.577 nan 8.150 nan 0.000 0.444 210 E N -0.142 120.062 120.200 0.008 0.000 2.118 210 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 210 E C 1.762 178.312 176.600 -0.084 0.000 0.992 210 E CA 1.573 57.942 56.400 -0.052 0.000 0.804 210 E CB -0.411 29.273 29.700 -0.028 0.000 0.741 210 E HN 0.261 nan 8.360 nan 0.000 0.458 211 V N -0.290 119.657 119.914 0.055 0.000 2.343 211 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 211 V C 2.490 178.731 176.094 0.244 0.000 1.051 211 V CA 1.717 64.140 62.300 0.205 0.000 1.036 211 V CB -0.507 31.518 31.823 0.337 0.000 0.654 211 V HN 0.506 nan 8.190 nan 0.000 0.451 212 C N -0.242 119.133 119.300 0.125 0.000 2.413 212 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 212 C C 2.598 177.584 174.990 -0.006 0.000 1.248 212 C CA 0.555 59.608 59.018 0.058 0.000 1.742 212 C CB -0.943 26.792 27.740 -0.008 0.000 2.017 212 C HN 0.467 nan 8.230 nan 0.000 0.481 213 I N 0.706 121.243 120.570 -0.055 0.000 2.179 213 I HA -0.172 3.997 4.170 -0.000 0.000 0.242 213 I C 2.620 178.754 176.117 0.028 0.000 1.088 213 I CA 1.643 62.872 61.300 -0.118 0.000 1.357 213 I CB -1.476 36.443 38.000 -0.134 0.000 1.051 213 I HN 0.443 nan 8.210 nan 0.000 0.409 214 Q N 0.573 120.408 119.800 0.059 0.000 2.170 214 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 214 Q C 2.364 178.607 176.000 0.406 0.000 0.976 214 Q CA 1.567 57.521 55.803 0.253 0.000 0.858 214 Q CB -0.467 28.274 28.738 0.006 0.000 0.907 214 Q HN 0.540 nan 8.270 nan 0.000 0.433 215 A N 0.826 123.784 122.820 0.229 0.000 1.972 215 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 215 A C 2.153 179.791 177.584 0.089 0.000 1.169 215 A CA 0.883 52.839 52.037 -0.134 0.000 0.635 215 A CB -0.579 18.402 19.000 -0.032 0.000 0.810 215 A HN 0.322 nan 8.150 nan 0.000 0.446 216 L N -1.063 120.225 121.223 0.109 0.000 2.291 216 L HA -0.077 4.262 4.340 -0.000 0.000 0.214 216 L C 1.779 178.738 176.870 0.149 0.000 1.120 216 L CA 0.226 55.178 54.840 0.186 0.000 0.799 216 L CB -0.279 41.859 42.059 0.131 0.000 0.925 216 L HN 0.259 nan 8.230 nan 0.000 0.446 217 L N -1.392 119.858 121.223 0.044 0.000 2.477 217 L HA 0.165 4.505 4.340 -0.000 0.000 0.220 217 L C 0.121 176.643 176.870 -0.581 0.000 1.106 217 L CA 0.870 55.546 54.840 -0.274 0.000 0.851 217 L CB -0.304 41.504 42.059 -0.417 0.000 0.994 217 L HN -0.054 nan 8.230 nan 0.000 0.462 218 F N -0.734 119.237 119.950 0.035 0.000 2.493 218 F HA 0.316 4.843 4.527 0.000 0.000 0.329 218 F C 1.597 177.348 175.800 -0.082 0.000 1.126 218 F CA -0.684 57.327 58.000 0.018 0.000 0.937 218 F CB 1.300 40.388 39.000 0.147 0.000 1.146 218 F HN -0.176 nan 8.300 nan 0.000 0.442 219 E N 1.743 121.996 120.200 0.087 0.000 2.171 219 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 219 E C 1.369 177.965 176.600 -0.007 0.000 0.997 219 E CA 1.423 57.817 56.400 -0.010 0.000 0.810 219 E CB 0.113 29.815 29.700 0.002 0.000 0.738 219 E HN 0.715 nan 8.360 nan 0.000 0.467 220 E N -0.002 120.256 120.200 0.096 0.000 2.463 220 E HA -0.080 4.269 4.350 -0.000 0.000 0.201 220 E C 1.441 178.064 176.600 0.038 0.000 1.045 220 E CA 0.795 57.255 56.400 0.100 0.000 0.872 220 E CB -0.070 29.741 29.700 0.185 0.000 0.797 220 E HN 0.234 nan 8.360 nan 0.000 0.538 221 A N 0.315 123.013 122.820 -0.203 0.000 2.195 221 A HA 0.061 4.381 4.320 -0.000 0.000 0.210 221 A C 0.635 178.105 177.584 -0.190 0.000 1.165 221 A CA -0.005 51.726 52.037 -0.510 0.000 0.806 221 A CB 0.156 18.383 19.000 -1.289 0.000 0.847 221 A HN -0.013 nan 8.150 nan 0.000 0.482 222 K N 0.561 120.836 120.400 -0.209 0.000 2.218 222 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 222 K C -0.421 176.003 176.600 -0.294 0.000 1.022 222 K CA -0.198 55.914 56.287 -0.292 0.000 0.946 222 K CB 0.252 32.527 32.500 -0.375 0.000 1.000 222 K HN 0.454 nan 8.250 nan 0.000 0.468 223 N N 1.327 119.677 118.700 -0.582 0.000 2.740 223 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 223 N C -1.293 174.016 175.510 -0.335 0.000 1.062 223 N CA 0.646 53.108 53.050 -0.980 0.000 0.704 223 N CB -0.328 37.855 38.487 -0.508 0.000 0.968 223 N HN 0.333 nan 8.380 nan 0.000 0.547 224 K N 0.552 120.930 120.400 -0.038 0.000 2.324 224 K HA 0.758 5.078 4.320 -0.000 0.000 0.253 224 K C -0.580 176.283 176.600 0.438 0.000 0.932 224 K CA -0.550 55.909 56.287 0.288 0.000 0.799 224 K CB 2.161 34.878 32.500 0.362 0.000 1.154 224 K HN 0.151 nan 8.250 nan 0.000 0.425 225 A N 3.640 126.683 122.820 0.370 0.000 2.340 225 A HA 0.732 5.051 4.320 -0.000 0.000 0.297 225 A C -0.954 176.734 177.584 0.174 0.000 1.195 225 A CA -0.741 51.389 52.037 0.156 0.000 0.769 225 A CB 0.017 19.028 19.000 0.018 0.000 1.163 225 A HN 0.633 nan 8.150 nan 0.000 0.472 226 F N 0.006 119.996 119.950 0.066 0.000 2.629 226 F HA 0.832 5.358 4.527 -0.001 0.000 0.316 226 F C -0.895 174.919 175.800 0.024 0.000 1.081 226 F CA -1.218 56.811 58.000 0.048 0.000 0.954 226 F CB 1.089 40.142 39.000 0.089 0.000 1.337 226 F HN 0.289 nan 8.300 nan 0.000 0.474 227 D N 1.290 121.812 120.400 0.203 0.000 2.277 227 D HA 0.548 5.188 4.640 -0.000 0.000 0.250 227 D C -1.377 175.090 176.300 0.279 0.000 1.032 227 D CA -0.124 53.931 54.000 0.091 0.000 0.947 227 D CB 2.333 43.171 40.800 0.063 0.000 1.159 227 D HN 0.638 nan 8.370 nan 0.000 0.460 228 L N 0.598 121.925 121.223 0.173 0.000 2.406 228 L HA 0.683 5.023 4.340 -0.000 0.000 0.272 228 L C -0.276 176.659 176.870 0.108 0.000 0.980 228 L CA -0.098 54.872 54.840 0.217 0.000 0.831 228 L CB 1.684 43.914 42.059 0.285 0.000 1.253 228 L HN 0.444 nan 8.230 nan 0.000 0.406 229 G N 1.910 110.761 108.800 0.085 0.000 3.105 229 G HA2 0.803 4.762 3.960 -0.000 0.000 0.277 229 G HA3 0.803 4.762 3.960 -0.000 0.000 0.277 229 G C -1.523 173.399 174.900 0.037 0.000 1.375 229 G CA -0.104 45.026 45.100 0.050 0.000 0.962 229 G HN 0.894 nan 8.290 nan 0.000 0.541 230 S N -1.205 114.508 115.700 0.023 0.000 2.570 230 S HA 0.621 5.090 4.470 -0.000 0.000 0.270 230 S C -1.216 173.387 174.600 0.004 0.000 1.149 230 S CA -0.973 57.234 58.200 0.012 0.000 0.837 230 S CB 2.097 65.309 63.200 0.019 0.000 1.124 230 S HN 0.589 nan 8.310 nan 0.000 0.465 231 K N 1.769 122.166 120.400 -0.004 0.000 2.143 231 K HA 0.495 4.814 4.320 -0.000 0.000 0.272 231 K C -2.489 174.110 176.600 -0.001 0.000 1.001 231 K CA -2.229 54.055 56.287 -0.006 0.000 0.915 231 K CB 0.623 33.114 32.500 -0.014 0.000 1.047 231 K HN 0.486 nan 8.250 nan 0.000 0.458 232 P HA -0.126 nan 4.420 nan 0.000 0.269 232 P C -0.394 176.907 177.300 0.002 0.000 1.205 232 P CA 0.322 63.424 63.100 0.003 0.000 0.780 232 P CB 0.328 32.029 31.700 0.002 0.000 0.858 233 E N 0.682 120.884 120.200 0.005 0.000 2.330 233 E HA 0.180 4.529 4.350 -0.000 0.000 0.210 233 E C 1.006 177.608 176.600 0.002 0.000 1.256 233 E CA -0.217 56.185 56.400 0.004 0.000 1.346 233 E CB -1.057 28.648 29.700 0.008 0.000 1.308 233 E HN 0.565 nan 8.360 nan 0.000 0.441 234 G N -0.065 108.735 108.800 0.000 0.000 2.801 234 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.213 234 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.213 234 G C 0.327 175.224 174.900 -0.004 0.000 1.052 234 G CA 0.248 45.347 45.100 -0.001 0.000 0.868 234 G HN 0.304 nan 8.290 nan 0.000 0.589 235 T N -0.472 114.078 114.554 -0.006 0.000 2.923 235 T HA 0.521 4.870 4.350 -0.000 0.000 0.281 235 T C 0.985 175.677 174.700 -0.015 0.000 0.995 235 T CA 0.863 62.957 62.100 -0.010 0.000 0.985 235 T CB 1.110 69.972 68.868 -0.010 0.000 1.114 235 T HN 0.603 nan 8.240 nan 0.000 0.548 236 S N 0.381 116.070 115.700 -0.019 0.000 2.970 236 S HA -0.197 4.273 4.470 -0.000 0.000 0.626 236 S C 0.214 174.798 174.600 -0.027 0.000 3.107 236 S CA 1.538 59.722 58.200 -0.026 0.000 3.861 236 S CB -1.625 61.554 63.200 -0.034 0.000 0.359 236 S HN 1.286 nan 8.310 nan 0.000 1.476 237 T N 2.072 116.604 114.554 -0.036 0.000 2.903 237 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 237 T C -3.086 171.586 174.700 -0.045 0.000 1.093 237 T CA -1.398 60.681 62.100 -0.035 0.000 1.002 237 T CB 1.337 70.183 68.868 -0.037 0.000 1.127 237 T HN 0.439 nan 8.240 nan 0.000 0.488 238 P HA 0.193 nan 4.420 nan 0.000 0.266 238 P C -0.504 176.743 177.300 -0.087 0.000 1.195 238 P CA -0.029 63.048 63.100 -0.038 0.000 0.768 238 P CB 0.173 31.870 31.700 -0.005 0.000 0.838 239 T N 4.056 118.530 114.554 -0.134 0.000 2.916 239 T HA 0.082 4.432 4.350 -0.000 0.000 0.303 239 T C 1.176 175.681 174.700 -0.326 0.000 1.025 239 T CA 0.234 62.154 62.100 -0.299 0.000 1.142 239 T CB 0.296 68.905 68.868 -0.431 0.000 0.947 239 T HN 0.352 nan 8.240 nan 0.000 0.544 240 K N 1.108 121.286 120.400 -0.369 0.000 2.585 240 K HA 0.098 4.418 4.320 -0.000 0.000 0.210 240 K C 0.087 176.533 176.600 -0.256 0.000 1.504 240 K CA -0.084 56.088 56.287 -0.193 0.000 1.029 240 K CB 0.555 33.019 32.500 -0.059 0.000 1.332 240 K HN 0.420 nan 8.250 nan 0.000 0.569 241 D N 1.204 121.377 120.400 -0.378 0.000 2.563 241 D HA 0.126 4.766 4.640 -0.000 0.000 0.222 241 D C 0.542 176.531 176.300 -0.517 0.000 1.145 241 D CA -0.263 53.542 54.000 -0.325 0.000 1.001 241 D CB -0.284 40.376 40.800 -0.234 0.000 1.049 241 D HN -0.103 nan 8.370 nan 0.000 0.515 242 F N 1.363 121.100 119.950 -0.356 0.000 2.234 242 F HA -0.058 4.469 4.527 0.000 0.000 0.299 242 F C 2.469 177.855 175.800 -0.690 0.000 1.087 242 F CA 0.713 58.396 58.000 -0.527 0.000 1.340 242 F CB -0.026 38.817 39.000 -0.262 0.000 1.031 242 F HN 0.218 nan 8.300 nan 0.000 0.500 243 K N 0.654 120.561 120.400 -0.822 0.000 2.032 243 K HA -0.186 4.133 4.320 -0.000 0.000 0.209 243 K C 2.306 178.762 176.600 -0.240 0.000 1.048 243 K CA 1.357 57.300 56.287 -0.574 0.000 0.927 243 K CB -0.367 31.872 32.500 -0.434 0.000 0.712 243 K HN 0.181 nan 8.250 nan 0.000 0.441 244 A N 0.961 123.624 122.820 -0.262 0.000 1.933 244 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 244 A C 2.058 179.491 177.584 -0.252 0.000 1.175 244 A CA 1.418 53.333 52.037 -0.203 0.000 0.628 244 A CB -0.601 18.285 19.000 -0.190 0.000 0.814 244 A HN 0.396 nan 8.150 nan 0.000 0.444 245 L N -1.623 119.363 121.223 -0.395 0.000 2.017 245 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 245 L C 2.195 178.770 176.870 -0.491 0.000 1.073 245 L CA 1.960 56.498 54.840 -0.503 0.000 0.745 245 L CB -0.543 41.085 42.059 -0.718 0.000 0.894 245 L HN 0.347 nan 8.230 nan 0.000 0.432 246 F N -0.614 119.206 119.950 -0.217 0.000 2.186 246 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 246 F C 2.642 178.363 175.800 -0.131 0.000 1.090 246 F CA 1.330 59.219 58.000 -0.185 0.000 1.307 246 F CB -1.174 37.790 39.000 -0.060 0.000 1.019 246 F HN 0.021 nan 8.300 nan 0.000 0.489 247 S N -0.456 115.267 115.700 0.038 0.000 2.419 247 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 247 S C 1.862 176.451 174.600 -0.018 0.000 1.016 247 S CA 0.955 59.166 58.200 0.019 0.000 0.974 247 S CB -0.464 62.734 63.200 -0.003 0.000 0.786 247 S HN 0.484 nan 8.310 nan 0.000 0.492 248 Q N 0.605 120.361 119.800 -0.074 0.000 2.297 248 Q HA -0.047 4.292 4.340 -0.000 0.000 0.208 248 Q C 0.081 176.057 176.000 -0.040 0.000 0.981 248 Q CA 0.591 56.349 55.803 -0.074 0.000 0.876 248 Q CB -0.227 28.435 28.738 -0.126 0.000 0.921 248 Q HN 0.322 nan 8.270 nan 0.000 0.446 249 V N 1.757 121.655 119.914 -0.027 0.000 2.427 249 V HA -0.006 4.114 4.120 -0.000 0.000 0.268 249 V C 1.297 177.436 176.094 0.074 0.000 1.046 249 V CA 0.698 63.019 62.300 0.036 0.000 0.970 249 V CB 0.981 32.846 31.823 0.070 0.000 1.001 249 V HN 0.343 nan 8.190 nan 0.000 0.476 250 T N 0.281 114.879 114.554 0.074 0.000 3.014 250 T HA 0.076 4.426 4.350 -0.000 0.000 0.250 250 T C 0.842 175.605 174.700 0.106 0.000 1.060 250 T CA 0.064 62.209 62.100 0.075 0.000 1.040 250 T CB 0.139 69.039 68.868 0.054 0.000 0.971 250 T HN 0.467 nan 8.240 nan 0.000 0.497 251 S N 1.916 117.695 115.700 0.130 0.000 2.510 251 S HA 0.312 4.782 4.470 -0.000 0.000 0.279 251 S C 0.892 175.617 174.600 0.207 0.000 1.284 251 S CA -0.595 57.698 58.200 0.154 0.000 1.059 251 S CB 0.948 64.234 63.200 0.143 0.000 0.901 251 S HN 0.457 nan 8.310 nan 0.000 0.491 252 R N 1.031 121.671 120.500 0.233 0.000 2.290 252 R HA 0.350 4.690 4.340 -0.000 0.000 0.197 252 R C -0.206 176.361 176.300 0.445 0.000 0.913 252 R CA 0.340 56.647 56.100 0.346 0.000 1.040 252 R CB 0.334 30.817 30.300 0.305 0.000 0.992 252 R HN 0.595 nan 8.270 nan 0.000 0.500 253 F N 0.000 120.039 119.950 0.148 0.000 2.286 253 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 253 F CA 0.000 58.044 58.000 0.074 0.000 1.383 253 F CB 0.000 39.014 39.000 0.024 0.000 1.145 253 F HN 0.000 nan 8.300 nan 0.000 0.574