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 3hqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE 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 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 Q N 1.259 121.059 119.800 -0.001 0.000 2.096 2 Q HA -0.122 4.217 4.340 -0.001 0.000 0.208 2 Q C 1.680 177.706 176.000 0.044 0.000 0.993 2 Q CA 2.506 58.315 55.803 0.010 0.000 0.862 2 Q CB -0.527 28.183 28.738 -0.046 0.000 0.915 2 Q HN 0.749 nan 8.270 nan 0.000 0.416 3 L N -0.600 120.631 121.223 0.013 0.000 1.971 3 L HA -0.267 4.072 4.340 -0.001 0.000 0.215 3 L C 2.201 179.085 176.870 0.023 0.000 1.072 3 L CA 1.879 56.724 54.840 0.008 0.000 0.758 3 L CB -0.863 41.195 42.059 -0.001 0.000 0.889 3 L HN 0.473 nan 8.230 nan 0.000 0.433 4 A N -1.197 121.645 122.820 0.037 0.000 1.933 4 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 4 A C 2.007 179.626 177.584 0.058 0.000 1.175 4 A CA 1.957 54.018 52.037 0.040 0.000 0.628 4 A CB -0.926 18.101 19.000 0.044 0.000 0.814 4 A HN 0.714 nan 8.150 nan 0.000 0.444 5 H N 0.391 119.459 119.070 -0.003 0.000 2.389 5 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 5 H C 1.833 177.159 175.328 -0.004 0.000 1.081 5 H CA 1.858 57.909 56.048 0.005 0.000 1.345 5 H CB -0.094 29.673 29.762 0.008 0.000 1.393 5 H HN 0.406 nan 8.280 nan 0.000 0.520 6 N N 0.342 119.028 118.700 -0.023 0.000 2.205 6 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 6 N C 1.680 177.134 175.510 -0.094 0.000 1.015 6 N CA 1.148 54.152 53.050 -0.078 0.000 0.862 6 N CB -0.172 38.294 38.487 -0.035 0.000 0.986 6 N HN 0.451 nan 8.380 nan 0.000 0.429 7 L N 0.378 121.561 121.223 -0.067 0.000 2.478 7 L HA 0.007 4.346 4.340 -0.001 0.000 0.223 7 L C 2.073 178.906 176.870 -0.061 0.000 1.140 7 L CA 0.939 55.751 54.840 -0.048 0.000 0.842 7 L CB -0.609 41.437 42.059 -0.023 0.000 0.953 7 L HN 0.244 nan 8.230 nan 0.000 0.452 8 T N -2.584 111.902 114.554 -0.114 0.000 3.043 8 T HA 0.131 4.481 4.350 -0.001 0.000 0.263 8 T C 0.849 175.487 174.700 -0.104 0.000 1.094 8 T CA -0.070 61.965 62.100 -0.108 0.000 1.127 8 T CB -0.239 68.548 68.868 -0.135 0.000 0.905 8 T HN 0.067 nan 8.240 nan 0.000 0.490 9 L N 1.766 122.908 121.223 -0.135 0.000 2.464 9 L HA 0.554 4.894 4.340 -0.001 0.000 0.264 9 L C 0.525 177.383 176.870 -0.021 0.000 1.199 9 L CA -0.589 54.201 54.840 -0.084 0.000 0.818 9 L CB 0.898 42.902 42.059 -0.091 0.000 1.102 9 L HN 0.186 nan 8.230 nan 0.000 0.473 10 S N 0.041 115.746 115.700 0.009 0.000 2.588 10 S HA 0.430 4.900 4.470 -0.001 0.000 0.275 10 S C 0.528 175.122 174.600 -0.011 0.000 1.130 10 S CA -0.828 57.395 58.200 0.038 0.000 0.855 10 S CB 1.495 64.772 63.200 0.128 0.000 1.116 10 S HN 0.568 nan 8.310 nan 0.000 0.472 11 I N 0.014 120.514 120.570 -0.118 0.000 2.676 11 I HA 0.184 4.353 4.170 -0.001 0.000 0.259 11 I C 0.840 176.755 176.117 -0.337 0.000 1.194 11 I CA 1.226 62.359 61.300 -0.278 0.000 1.473 11 I CB -0.368 37.373 38.000 -0.432 0.000 1.096 11 I HN 0.482 nan 8.210 nan 0.000 0.443 12 F N 1.329 121.283 119.950 0.008 0.000 2.797 12 F HA 0.178 4.704 4.527 -0.001 0.000 0.302 12 F C 0.454 176.258 175.800 0.006 0.000 1.130 12 F CA -0.416 57.587 58.000 0.006 0.000 1.387 12 F CB -0.682 38.321 39.000 0.003 0.000 1.107 12 F HN -0.021 nan 8.300 nan 0.000 0.577 13 D N 3.802 124.282 120.400 0.134 0.000 2.451 13 D HA 0.033 4.672 4.640 -0.001 0.000 0.254 13 D C -1.937 174.403 176.300 0.066 0.000 1.204 13 D CA -0.876 53.177 54.000 0.089 0.000 0.896 13 D CB 0.164 40.999 40.800 0.060 0.000 1.136 13 D HN 0.097 nan 8.370 nan 0.000 0.499 14 P HA 0.037 nan 4.420 nan 0.000 0.275 14 P C 0.076 177.390 177.300 0.025 0.000 1.228 14 P CA -0.580 62.548 63.100 0.046 0.000 0.786 14 P CB 0.733 32.461 31.700 0.047 0.000 0.927 15 V N -0.049 119.870 119.914 0.008 0.000 3.376 15 V HA 0.504 4.623 4.120 -0.001 0.000 0.303 15 V C 0.589 176.664 176.094 -0.032 0.000 1.100 15 V CA -0.742 61.547 62.300 -0.020 0.000 1.126 15 V CB -0.771 31.033 31.823 -0.033 0.000 1.085 15 V HN 0.756 nan 8.190 nan 0.000 0.480 16 A N 1.552 124.315 122.820 -0.094 0.000 2.366 16 A HA 0.317 4.636 4.320 -0.001 0.000 0.249 16 A C 1.036 178.586 177.584 -0.056 0.000 1.084 16 A CA -0.007 51.950 52.037 -0.134 0.000 0.794 16 A CB -0.455 18.293 19.000 -0.421 0.000 1.034 16 A HN 1.133 nan 8.150 nan 0.000 0.491 17 N N -0.896 117.847 118.700 0.073 0.000 2.515 17 N HA 0.153 4.893 4.740 -0.001 0.000 0.191 17 N C -0.403 175.312 175.510 0.341 0.000 1.182 17 N CA 0.404 53.572 53.050 0.198 0.000 0.879 17 N CB -0.230 38.411 38.487 0.257 0.000 0.984 17 N HN 0.717 nan 8.380 nan 0.000 0.453 18 Y N -2.316 118.039 120.300 0.092 0.000 2.581 18 Y HA 0.502 5.051 4.550 -0.001 0.000 0.337 18 Y C -1.264 174.653 175.900 0.029 0.000 1.108 18 Y CA -1.668 56.480 58.100 0.080 0.000 1.033 18 Y CB 1.132 39.571 38.460 -0.035 0.000 1.318 18 Y HN -0.234 nan 8.280 nan 0.000 0.459 19 R N 1.770 122.311 120.500 0.069 0.000 2.393 19 R HA 0.767 5.107 4.340 -0.001 0.000 0.310 19 R C -0.092 176.269 176.300 0.102 0.000 0.968 19 R CA 0.112 56.198 56.100 -0.023 0.000 0.867 19 R CB 1.775 32.078 30.300 0.006 0.000 1.124 19 R HN 1.064 nan 8.270 nan 0.000 0.450 20 A N 3.915 126.759 122.820 0.040 0.000 1.887 20 A HA 0.254 4.573 4.320 -0.001 0.000 0.212 20 A C 0.760 178.372 177.584 0.047 0.000 1.198 20 A CA 0.753 52.854 52.037 0.107 0.000 0.628 20 A CB -0.195 18.863 19.000 0.095 0.000 0.847 20 A HN 0.738 nan 8.150 nan 0.000 0.449 21 A N 0.790 123.614 122.820 0.006 0.000 2.498 21 A HA 0.489 4.809 4.320 -0.001 0.000 0.239 21 A C 0.266 177.861 177.584 0.019 0.000 1.068 21 A CA -0.145 51.892 52.037 -0.000 0.000 0.766 21 A CB 0.111 19.096 19.000 -0.026 0.000 1.003 21 A HN 0.408 nan 8.150 nan 0.000 0.497 22 R N 0.914 121.428 120.500 0.023 0.000 2.664 22 R HA 0.605 4.945 4.340 -0.001 0.000 0.286 22 R C -1.047 175.273 176.300 0.034 0.000 0.967 22 R CA -0.503 55.619 56.100 0.037 0.000 0.933 22 R CB 1.406 31.734 30.300 0.046 0.000 1.146 22 R HN 0.690 nan 8.270 nan 0.000 0.468 23 I N 3.353 123.949 120.570 0.043 0.000 2.378 23 I HA 0.402 4.572 4.170 -0.001 0.000 0.291 23 I C 0.029 176.182 176.117 0.060 0.000 0.992 23 I CA -0.595 60.731 61.300 0.043 0.000 1.154 23 I CB 1.573 39.597 38.000 0.040 0.000 1.315 23 I HN 0.297 nan 8.210 nan 0.000 0.448 24 I N 5.477 126.087 120.570 0.066 0.000 2.354 24 I HA 0.373 4.543 4.170 -0.001 0.000 0.292 24 I C -0.617 175.554 176.117 0.090 0.000 0.989 24 I CA -0.408 60.952 61.300 0.100 0.000 1.188 24 I CB 1.396 39.479 38.000 0.138 0.000 1.342 24 I HN 0.519 nan 8.210 nan 0.000 0.457 25 C N 3.436 122.793 119.300 0.094 0.000 2.382 25 C HA 0.570 5.029 4.460 -0.001 0.000 0.327 25 C C 0.707 175.758 174.990 0.102 0.000 1.250 25 C CA -0.644 58.423 59.018 0.082 0.000 1.707 25 C CB 1.312 29.090 27.740 0.064 0.000 2.272 25 C HN 0.795 nan 8.230 nan 0.000 0.506 26 T N 1.496 116.110 114.554 0.099 0.000 2.845 26 T HA 0.627 4.976 4.350 -0.001 0.000 0.288 26 T C -0.378 174.382 174.700 0.100 0.000 0.980 26 T CA -0.402 61.769 62.100 0.118 0.000 1.071 26 T CB 0.344 69.284 68.868 0.121 0.000 0.941 26 T HN 0.407 nan 8.240 nan 0.000 0.487 27 I N 3.092 123.734 120.570 0.120 0.000 2.359 27 I HA 0.705 4.875 4.170 -0.001 0.000 0.294 27 I C 0.885 177.088 176.117 0.143 0.000 0.987 27 I CA -0.329 61.034 61.300 0.105 0.000 1.225 27 I CB 0.583 38.634 38.000 0.086 0.000 1.366 27 I HN 1.061 nan 8.210 nan 0.000 0.466 28 G N 6.318 115.188 108.800 0.116 0.000 2.846 28 G HA2 0.466 4.426 3.960 -0.001 0.000 0.299 28 G HA3 0.466 4.426 3.960 -0.001 0.000 0.299 28 G C -2.563 172.417 174.900 0.133 0.000 1.242 28 G CA -0.369 44.825 45.100 0.155 0.000 0.800 28 G HN 0.264 nan 8.290 nan 0.000 0.538 29 P HA -0.057 nan 4.420 nan 0.000 0.216 29 P C 2.002 179.320 177.300 0.031 0.000 1.153 29 P CA 1.993 65.134 63.100 0.068 0.000 0.858 29 P CB 0.160 31.868 31.700 0.014 0.000 0.789 30 S N -1.740 113.966 115.700 0.010 0.000 2.453 30 S HA -0.050 4.419 4.470 -0.001 0.000 0.231 30 S C 1.285 175.885 174.600 -0.000 0.000 1.005 30 S CA 1.697 59.892 58.200 -0.009 0.000 0.949 30 S CB -0.734 62.450 63.200 -0.026 0.000 0.774 30 S HN 0.360 nan 8.310 nan 0.000 0.510 31 T N -2.063 112.500 114.554 0.015 0.000 3.399 31 T HA 0.323 4.673 4.350 -0.001 0.000 0.305 31 T C 0.790 175.494 174.700 0.007 0.000 0.983 31 T CA -0.447 61.661 62.100 0.013 0.000 0.967 31 T CB 0.263 69.144 68.868 0.021 0.000 1.186 31 T HN 0.104 nan 8.240 nan 0.000 0.504 32 Q N 1.954 121.754 119.800 -0.000 0.000 2.269 32 Q HA 0.084 4.423 4.340 -0.001 0.000 0.201 32 Q C 1.131 177.102 176.000 -0.048 0.000 0.946 32 Q CA 0.441 56.219 55.803 -0.042 0.000 0.877 32 Q CB 0.196 28.882 28.738 -0.087 0.000 0.963 32 Q HN 0.689 nan 8.270 nan 0.000 0.472 33 S N -0.761 114.922 115.700 -0.027 0.000 2.568 33 S HA -0.011 4.459 4.470 -0.001 0.000 0.282 33 S C 1.088 175.676 174.600 -0.020 0.000 1.338 33 S CA -0.360 57.826 58.200 -0.024 0.000 1.045 33 S CB 1.510 64.702 63.200 -0.014 0.000 0.873 33 S HN 0.134 nan 8.310 nan 0.000 0.516 34 V N 1.779 121.681 119.914 -0.020 0.000 2.688 34 V HA -0.113 4.006 4.120 -0.001 0.000 0.256 34 V C 2.525 178.614 176.094 -0.008 0.000 1.084 34 V CA 2.564 64.855 62.300 -0.015 0.000 1.103 34 V CB -0.874 30.940 31.823 -0.015 0.000 0.688 34 V HN 1.037 nan 8.190 nan 0.000 0.480 35 E N 0.298 120.494 120.200 -0.007 0.000 2.072 35 E HA -0.036 4.313 4.350 -0.001 0.000 0.190 35 E C 2.136 178.737 176.600 0.001 0.000 0.982 35 E CA 1.461 57.859 56.400 -0.002 0.000 0.803 35 E CB -0.453 29.245 29.700 -0.003 0.000 0.755 35 E HN 0.594 nan 8.360 nan 0.000 0.453 36 A N 0.187 123.007 122.820 -0.000 0.000 2.015 36 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 36 A C 2.170 179.758 177.584 0.008 0.000 1.163 36 A CA 0.978 53.017 52.037 0.004 0.000 0.646 36 A CB -0.545 18.456 19.000 0.001 0.000 0.806 36 A HN 0.307 nan 8.150 nan 0.000 0.448 37 L N -0.728 120.498 121.223 0.005 0.000 2.072 37 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 37 L C 2.487 179.364 176.870 0.012 0.000 1.079 37 L CA 1.312 56.157 54.840 0.008 0.000 0.752 37 L CB -0.346 41.714 42.059 0.002 0.000 0.906 37 L HN 0.304 nan 8.230 nan 0.000 0.436 38 K N 0.013 120.418 120.400 0.008 0.000 2.147 38 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 38 K C 2.095 178.704 176.600 0.015 0.000 1.049 38 K CA 1.261 57.554 56.287 0.010 0.000 0.936 38 K CB -0.393 32.111 32.500 0.007 0.000 0.722 38 K HN 0.409 nan 8.250 nan 0.000 0.446 39 G N 1.331 110.140 108.800 0.015 0.000 2.408 39 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 39 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 39 G C 1.419 176.334 174.900 0.025 0.000 1.150 39 G CA 0.357 45.469 45.100 0.020 0.000 0.776 39 G HN 0.034 nan 8.290 nan 0.000 0.542 40 L N 0.666 121.905 121.223 0.026 0.000 1.994 40 L HA 0.082 4.422 4.340 -0.001 0.000 0.208 40 L C 2.852 179.741 176.870 0.032 0.000 1.071 40 L CA 1.135 55.993 54.840 0.031 0.000 0.745 40 L CB -0.683 41.395 42.059 0.031 0.000 0.892 40 L HN 0.209 nan 8.230 nan 0.000 0.431 41 I N -1.196 119.390 120.570 0.028 0.000 2.208 41 I HA -0.354 3.815 4.170 -0.001 0.000 0.245 41 I C 2.460 178.596 176.117 0.031 0.000 1.097 41 I CA 1.255 62.573 61.300 0.030 0.000 1.363 41 I CB -0.368 37.646 38.000 0.025 0.000 1.051 41 I HN 0.370 nan 8.210 nan 0.000 0.413 42 Q N -0.047 119.768 119.800 0.026 0.000 2.224 42 Q HA -0.130 4.209 4.340 -0.001 0.000 0.203 42 Q C 2.411 178.425 176.000 0.025 0.000 0.970 42 Q CA 1.483 57.301 55.803 0.024 0.000 0.865 42 Q CB -0.014 28.736 28.738 0.019 0.000 0.922 42 Q HN 0.443 nan 8.270 nan 0.000 0.445 43 S N -1.062 114.654 115.700 0.027 0.000 2.371 43 S HA 0.006 4.476 4.470 -0.001 0.000 0.224 43 S C 1.268 175.886 174.600 0.030 0.000 1.029 43 S CA 1.157 59.374 58.200 0.027 0.000 0.978 43 S CB 0.347 63.567 63.200 0.035 0.000 0.833 43 S HN 0.613 nan 8.310 nan 0.000 0.466 44 G N 0.508 109.330 108.800 0.035 0.000 3.771 44 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.221 44 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.221 44 G C -0.099 174.827 174.900 0.045 0.000 0.897 44 G CA -0.481 44.643 45.100 0.040 0.000 1.034 44 G HN 0.326 nan 8.290 nan 0.000 0.720 45 M N 1.434 121.060 119.600 0.044 0.000 2.219 45 M HA 0.509 4.988 4.480 -0.001 0.000 0.353 45 M C 0.864 177.194 176.300 0.049 0.000 1.304 45 M CA 0.584 55.913 55.300 0.047 0.000 1.115 45 M CB 0.972 33.599 32.600 0.045 0.000 1.664 45 M HN -0.038 nan 8.290 nan 0.000 0.459 46 S N 3.159 118.891 115.700 0.054 0.000 2.524 46 S HA 0.246 4.715 4.470 -0.001 0.000 0.222 46 S C -0.285 174.347 174.600 0.053 0.000 1.040 46 S CA -0.340 57.892 58.200 0.054 0.000 0.915 46 S CB 0.672 63.907 63.200 0.059 0.000 0.831 46 S HN 0.628 nan 8.310 nan 0.000 0.492 47 V N 1.892 121.845 119.914 0.065 0.000 2.569 47 V HA 0.699 4.818 4.120 -0.001 0.000 0.301 47 V C -0.696 175.442 176.094 0.073 0.000 1.044 47 V CA -1.137 61.205 62.300 0.071 0.000 0.874 47 V CB 1.393 33.290 31.823 0.123 0.000 1.002 47 V HN 0.272 nan 8.190 nan 0.000 0.424 48 A N 5.023 127.870 122.820 0.045 0.000 2.276 48 A HA 0.722 5.041 4.320 -0.001 0.000 0.300 48 A C 0.056 177.669 177.584 0.049 0.000 1.235 48 A CA -0.388 51.680 52.037 0.051 0.000 0.867 48 A CB 0.315 19.336 19.000 0.034 0.000 1.137 48 A HN 0.842 nan 8.150 nan 0.000 0.527 49 R N 3.321 123.881 120.500 0.100 0.000 2.294 49 R HA 0.574 4.913 4.340 -0.001 0.000 0.319 49 R C -1.002 175.384 176.300 0.143 0.000 0.984 49 R CA -0.333 55.841 56.100 0.124 0.000 0.861 49 R CB 0.650 31.104 30.300 0.257 0.000 1.104 49 R HN 0.789 nan 8.270 nan 0.000 0.451 50 M N 3.782 123.458 119.600 0.127 0.000 2.101 50 M HA 0.226 4.705 4.480 -0.001 0.000 0.340 50 M C -0.254 176.149 176.300 0.172 0.000 1.057 50 M CA -0.722 54.678 55.300 0.165 0.000 0.984 50 M CB 1.473 34.149 32.600 0.127 0.000 1.560 50 M HN 0.367 nan 8.290 nan 0.000 0.435 51 N N 2.514 121.356 118.700 0.237 0.000 2.415 51 N HA 0.159 4.898 4.740 -0.001 0.000 0.246 51 N C -0.446 175.188 175.510 0.207 0.000 1.078 51 N CA -0.012 53.200 53.050 0.269 0.000 0.942 51 N CB 0.365 39.062 38.487 0.350 0.000 1.140 51 N HN 0.533 nan 8.380 nan 0.000 0.501 52 F N 1.196 121.123 119.950 -0.038 0.000 2.816 52 F HA 0.079 4.605 4.527 -0.001 0.000 0.302 52 F C 1.871 177.699 175.800 0.046 0.000 1.178 52 F CA 0.249 58.219 58.000 -0.050 0.000 1.421 52 F CB 0.180 39.108 39.000 -0.121 0.000 1.114 52 F HN 0.430 nan 8.300 nan 0.000 0.573 53 S N -1.884 113.881 115.700 0.109 0.000 2.593 53 S HA 0.081 4.551 4.470 -0.001 0.000 0.217 53 S C -0.056 174.311 174.600 -0.388 0.000 0.966 53 S CA 0.147 58.276 58.200 -0.117 0.000 0.914 53 S CB -0.300 62.785 63.200 -0.191 0.000 0.776 53 S HN 0.363 nan 8.310 nan 0.000 0.523 54 H N -1.149 117.994 119.070 0.121 0.000 2.894 54 H HA 0.624 5.180 4.556 -0.001 0.000 0.368 54 H C 0.840 176.135 175.328 -0.055 0.000 1.181 54 H CA -0.085 55.981 56.048 0.030 0.000 1.146 54 H CB 1.233 31.003 29.762 0.014 0.000 1.839 54 H HN 0.155 nan 8.280 nan 0.000 0.557 55 G N 0.808 109.532 108.800 -0.128 0.000 2.514 55 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.265 55 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.265 55 G C -0.322 174.452 174.900 -0.211 0.000 1.150 55 G CA 0.271 45.102 45.100 -0.448 0.000 0.959 55 G HN 1.449 nan 8.290 nan 0.000 0.556 56 S N -3.277 112.309 115.700 -0.190 0.000 2.636 56 S HA 0.587 5.056 4.470 -0.001 0.000 0.266 56 S C 0.359 174.956 174.600 -0.006 0.000 1.147 56 S CA 0.463 58.652 58.200 -0.019 0.000 0.815 56 S CB 0.962 64.162 63.200 -0.000 0.000 1.119 56 S HN 0.918 nan 8.310 nan 0.000 0.470 57 H N 0.431 119.421 119.070 -0.135 0.000 2.387 57 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 57 H C 1.898 177.131 175.328 -0.158 0.000 1.090 57 H CA 2.035 57.903 56.048 -0.301 0.000 1.332 57 H CB 0.134 29.630 29.762 -0.443 0.000 1.386 57 H HN 0.807 nan 8.280 nan 0.000 0.516 58 E N 0.355 120.595 120.200 0.067 0.000 2.150 58 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 58 E C 1.943 178.579 176.600 0.060 0.000 0.985 58 E CA 0.469 56.916 56.400 0.079 0.000 0.814 58 E CB -0.009 29.730 29.700 0.065 0.000 0.752 58 E HN 0.422 nan 8.360 nan 0.000 0.466 59 Y N 0.648 120.880 120.300 -0.113 0.000 2.163 59 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 59 Y C 2.171 177.948 175.900 -0.206 0.000 1.136 59 Y CA 1.998 59.978 58.100 -0.199 0.000 1.147 59 Y CB -0.198 38.063 38.460 -0.331 0.000 0.987 59 Y HN 0.163 nan 8.280 nan 0.000 0.509 60 H N -0.626 118.415 119.070 -0.049 0.000 2.491 60 H HA -0.111 4.444 4.556 -0.001 0.000 0.290 60 H C 1.988 177.351 175.328 0.060 0.000 1.050 60 H CA 1.427 57.425 56.048 -0.083 0.000 1.309 60 H CB -0.101 29.529 29.762 -0.220 0.000 1.392 60 H HN 0.398 nan 8.280 nan 0.000 0.554 61 Q N 0.866 120.807 119.800 0.235 0.000 2.084 61 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 61 Q C 2.045 178.091 176.000 0.076 0.000 0.978 61 Q CA 1.993 57.950 55.803 0.257 0.000 0.844 61 Q CB -0.303 28.611 28.738 0.294 0.000 0.898 61 Q HN 0.305 nan 8.270 nan 0.000 0.426 62 T N -0.218 114.316 114.554 -0.033 0.000 2.746 62 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 62 T C 1.728 176.360 174.700 -0.113 0.000 1.039 62 T CA 1.774 63.815 62.100 -0.099 0.000 1.142 62 T CB -0.686 68.070 68.868 -0.186 0.000 0.866 62 T HN 0.397 nan 8.240 nan 0.000 0.444 63 T N 2.398 116.856 114.554 -0.159 0.000 2.652 63 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 63 T C 1.981 176.671 174.700 -0.016 0.000 1.039 63 T CA 1.200 63.243 62.100 -0.094 0.000 1.153 63 T CB -0.564 68.275 68.868 -0.049 0.000 0.863 63 T HN 0.313 nan 8.240 nan 0.000 0.428 64 I N 1.631 122.219 120.570 0.030 0.000 2.113 64 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 64 I C 2.491 178.606 176.117 -0.004 0.000 1.064 64 I CA 1.300 62.614 61.300 0.023 0.000 1.320 64 I CB -0.455 37.569 38.000 0.039 0.000 1.028 64 I HN 0.231 nan 8.210 nan 0.000 0.406 65 N N 0.875 119.572 118.700 -0.005 0.000 2.120 65 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 65 N C 1.581 177.078 175.510 -0.021 0.000 1.024 65 N CA 1.248 54.290 53.050 -0.014 0.000 0.852 65 N CB -0.661 37.821 38.487 -0.009 0.000 1.003 65 N HN 0.379 nan 8.380 nan 0.000 0.424 66 N N 0.817 119.500 118.700 -0.029 0.000 2.120 66 N HA -0.071 4.669 4.740 -0.001 0.000 0.188 66 N C 1.944 177.441 175.510 -0.021 0.000 1.024 66 N CA 0.529 53.561 53.050 -0.030 0.000 0.852 66 N CB -0.595 37.865 38.487 -0.044 0.000 1.003 66 N HN 0.013 nan 8.380 nan 0.000 0.424 67 V N 1.699 121.603 119.914 -0.018 0.000 2.255 67 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 67 V C 2.356 178.440 176.094 -0.015 0.000 1.051 67 V CA 1.613 63.907 62.300 -0.011 0.000 1.018 67 V CB -0.396 31.424 31.823 -0.005 0.000 0.641 67 V HN 0.283 nan 8.190 nan 0.000 0.445 68 R N -0.588 119.900 120.500 -0.021 0.000 2.091 68 R HA -0.217 4.122 4.340 -0.001 0.000 0.238 68 R C 2.451 178.736 176.300 -0.026 0.000 1.136 68 R CA 1.821 57.904 56.100 -0.028 0.000 0.959 68 R CB -0.366 29.914 30.300 -0.034 0.000 0.856 68 R HN 0.587 nan 8.270 nan 0.000 0.437 69 Q N 0.251 120.038 119.800 -0.022 0.000 2.046 69 Q HA -0.136 4.203 4.340 -0.001 0.000 0.200 69 Q C 2.125 178.116 176.000 -0.015 0.000 0.975 69 Q CA 1.612 57.403 55.803 -0.019 0.000 0.836 69 Q CB -0.082 28.646 28.738 -0.018 0.000 0.896 69 Q HN 0.379 nan 8.270 nan 0.000 0.428 70 A N 0.665 123.478 122.820 -0.013 0.000 1.940 70 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 70 A C 2.197 179.778 177.584 -0.005 0.000 1.176 70 A CA 1.831 53.864 52.037 -0.007 0.000 0.631 70 A CB -0.804 18.193 19.000 -0.005 0.000 0.814 70 A HN 0.539 nan 8.150 nan 0.000 0.446 71 A N -0.425 122.390 122.820 -0.009 0.000 1.897 71 A HA 0.281 4.601 4.320 -0.001 0.000 0.215 71 A C 2.461 180.038 177.584 -0.013 0.000 1.181 71 A CA 1.712 53.745 52.037 -0.008 0.000 0.620 71 A CB -0.884 18.108 19.000 -0.014 0.000 0.821 71 A HN 1.024 nan 8.150 nan 0.000 0.443 72 A N -0.128 122.680 122.820 -0.020 0.000 1.969 72 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 72 A C 1.803 179.378 177.584 -0.014 0.000 1.169 72 A CA 1.527 53.550 52.037 -0.023 0.000 0.635 72 A CB -0.399 18.583 19.000 -0.030 0.000 0.810 72 A HN 0.619 nan 8.150 nan 0.000 0.445 73 E N -0.796 119.398 120.200 -0.010 0.000 2.435 73 E HA 0.115 4.464 4.350 -0.001 0.000 0.195 73 E C 1.028 177.628 176.600 0.000 0.000 1.029 73 E CA 0.234 56.630 56.400 -0.005 0.000 0.865 73 E CB 0.035 29.732 29.700 -0.005 0.000 0.833 73 E HN 0.600 nan 8.360 nan 0.000 0.510 74 L N -0.913 120.311 121.223 0.003 0.000 2.693 74 L HA 0.271 4.611 4.340 -0.001 0.000 0.235 74 L C 1.071 177.950 176.870 0.015 0.000 1.127 74 L CA 0.029 54.875 54.840 0.010 0.000 0.914 74 L CB 0.635 42.702 42.059 0.013 0.000 1.193 74 L HN 0.145 nan 8.230 nan 0.000 0.502 75 G N 1.697 110.503 108.800 0.009 0.000 2.246 75 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.273 75 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.273 75 G C 0.011 174.926 174.900 0.024 0.000 1.055 75 G CA 0.402 45.511 45.100 0.014 0.000 0.851 75 G HN 0.277 nan 8.290 nan 0.000 0.500 76 V N -3.618 116.305 119.914 0.016 0.000 2.914 76 V HA 0.782 4.902 4.120 -0.001 0.000 0.314 76 V C -0.155 175.939 176.094 0.000 0.000 1.084 76 V CA -1.996 60.319 62.300 0.024 0.000 0.963 76 V CB 2.131 33.976 31.823 0.037 0.000 1.025 76 V HN 0.140 nan 8.190 nan 0.000 0.432 77 N N 3.426 122.126 118.700 -0.000 0.000 2.434 77 N HA 0.567 5.307 4.740 -0.001 0.000 0.272 77 N C -1.085 174.423 175.510 -0.004 0.000 1.040 77 N CA -0.255 52.783 53.050 -0.020 0.000 0.956 77 N CB 1.649 40.117 38.487 -0.032 0.000 1.108 77 N HN 0.600 nan 8.380 nan 0.000 0.481 78 I N 1.373 121.936 120.570 -0.011 0.000 2.466 78 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 78 I C 0.246 176.356 176.117 -0.011 0.000 1.026 78 I CA -1.093 60.207 61.300 -0.000 0.000 1.078 78 I CB 1.284 39.287 38.000 0.005 0.000 1.249 78 I HN 0.354 nan 8.210 nan 0.000 0.429 79 A N 7.524 130.342 122.820 -0.004 0.000 2.440 79 A HA 0.618 4.937 4.320 -0.001 0.000 0.251 79 A C -0.123 177.440 177.584 -0.035 0.000 1.089 79 A CA -0.106 51.919 52.037 -0.020 0.000 0.779 79 A CB 0.110 19.106 19.000 -0.006 0.000 1.022 79 A HN 0.622 nan 8.150 nan 0.000 0.492 80 I N 2.091 122.623 120.570 -0.064 0.000 2.330 80 I HA 0.474 4.643 4.170 -0.001 0.000 0.289 80 I C 0.516 176.538 176.117 -0.159 0.000 1.001 80 I CA -0.037 61.215 61.300 -0.079 0.000 1.193 80 I CB 1.659 39.624 38.000 -0.059 0.000 1.345 80 I HN 0.672 nan 8.210 nan 0.000 0.461 81 A N 7.422 130.102 122.820 -0.233 0.000 2.304 81 A HA 0.681 5.001 4.320 -0.001 0.000 0.323 81 A C -0.882 176.484 177.584 -0.362 0.000 1.195 81 A CA -0.516 51.218 52.037 -0.504 0.000 0.826 81 A CB 1.082 19.457 19.000 -1.041 0.000 1.184 81 A HN 0.763 nan 8.150 nan 0.000 0.496 82 L N 2.738 123.753 121.223 -0.346 0.000 2.257 82 L HA 0.364 4.704 4.340 -0.001 0.000 0.290 82 L C -0.708 176.060 176.870 -0.170 0.000 1.044 82 L CA -0.468 54.239 54.840 -0.221 0.000 0.810 82 L CB 0.834 42.707 42.059 -0.310 0.000 1.193 82 L HN 0.679 nan 8.230 nan 0.000 0.425 83 D N 4.022 124.431 120.400 0.014 0.000 2.359 83 D HA 0.163 4.803 4.640 -0.001 0.000 0.230 83 D C -0.269 176.106 176.300 0.125 0.000 1.118 83 D CA -0.220 53.867 54.000 0.145 0.000 0.844 83 D CB 1.262 42.218 40.800 0.260 0.000 1.059 83 D HN 0.522 nan 8.370 nan 0.000 0.493 84 T N 3.061 117.663 114.554 0.081 0.000 2.795 84 T HA 0.017 4.366 4.350 -0.001 0.000 0.314 84 T C 1.683 176.471 174.700 0.145 0.000 1.069 84 T CA -0.292 61.851 62.100 0.071 0.000 1.071 84 T CB 1.488 70.396 68.868 0.067 0.000 0.988 84 T HN 0.311 nan 8.240 nan 0.000 0.543 85 K N 0.823 121.313 120.400 0.150 0.000 2.007 85 K HA 0.150 4.469 4.320 -0.001 0.000 0.206 85 K C 1.417 178.135 176.600 0.197 0.000 1.047 85 K CA 1.000 57.385 56.287 0.163 0.000 0.937 85 K CB -0.640 31.945 32.500 0.142 0.000 0.718 85 K HN 0.960 nan 8.250 nan 0.000 0.438 86 G N 1.084 109.984 108.800 0.166 0.000 2.725 86 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.220 86 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.220 86 G C -2.671 172.310 174.900 0.135 0.000 1.357 86 G CA -0.562 44.651 45.100 0.189 0.000 0.866 86 G HN 0.069 nan 8.290 nan 0.000 0.548 87 P HA 0.233 nan 4.420 nan 0.000 0.241 87 P C -0.005 177.167 177.300 -0.213 0.000 1.760 87 P CA 0.590 63.685 63.100 -0.008 0.000 1.081 87 P CB -0.436 31.267 31.700 0.006 0.000 1.975 88 E N 1.752 121.863 120.200 -0.148 0.000 2.299 88 E HA 0.664 5.013 4.350 -0.001 0.000 0.260 88 E C -0.958 175.568 176.600 -0.122 0.000 0.944 88 E CA -1.243 54.987 56.400 -0.282 0.000 0.815 88 E CB 1.524 31.216 29.700 -0.012 0.000 1.252 88 E HN 0.052 nan 8.360 nan 0.000 0.418 89 I N 0.793 121.287 120.570 -0.127 0.000 2.465 89 I HA 0.480 4.649 4.170 -0.001 0.000 0.291 89 I C -0.091 176.034 176.117 0.014 0.000 1.014 89 I CA -0.826 60.452 61.300 -0.038 0.000 1.093 89 I CB 1.676 39.623 38.000 -0.088 0.000 1.267 89 I HN 0.388 nan 8.210 nan 0.000 0.431 90 R N 2.469 122.990 120.500 0.034 0.000 2.854 90 R HA 0.495 4.835 4.340 -0.001 0.000 0.271 90 R C 0.591 176.923 176.300 0.053 0.000 0.994 90 R CA -0.623 55.514 56.100 0.062 0.000 0.945 90 R CB 2.230 32.566 30.300 0.062 0.000 1.194 90 R HN 0.774 nan 8.270 nan 0.000 0.476 91 T N -1.503 113.113 114.554 0.105 0.000 2.613 91 T HA 0.303 4.652 4.350 -0.001 0.000 0.248 91 T C 1.018 175.788 174.700 0.117 0.000 1.107 91 T CA 0.743 62.919 62.100 0.127 0.000 1.238 91 T CB -0.180 68.802 68.868 0.191 0.000 0.899 91 T HN 0.815 nan 8.240 nan 0.000 0.400 92 G N -0.080 108.774 108.800 0.089 0.000 2.357 92 G HA2 0.248 4.208 3.960 -0.001 0.000 0.289 92 G HA3 0.248 4.208 3.960 -0.001 0.000 0.289 92 G C -1.773 173.071 174.900 -0.093 0.000 1.302 92 G CA -0.925 44.227 45.100 0.086 0.000 0.936 92 G HN 0.684 nan 8.290 nan 0.000 0.513 93 Q N -0.613 119.149 119.800 -0.064 0.000 2.364 93 Q HA 0.538 4.877 4.340 -0.001 0.000 0.267 93 Q C -0.852 175.011 176.000 -0.229 0.000 0.999 93 Q CA 0.432 56.201 55.803 -0.057 0.000 0.886 93 Q CB 0.792 29.529 28.738 -0.002 0.000 1.243 93 Q HN 0.345 nan 8.270 nan 0.000 0.415 94 F N 0.149 120.129 119.950 0.049 0.000 2.492 94 F HA 0.317 4.843 4.527 -0.001 0.000 0.327 94 F C -0.072 175.749 175.800 0.036 0.000 1.079 94 F CA -1.137 56.888 58.000 0.042 0.000 0.967 94 F CB 1.211 40.205 39.000 -0.010 0.000 1.169 94 F HN 0.176 nan 8.300 nan 0.000 0.472 95 V N 2.395 122.451 119.914 0.237 0.000 2.521 95 V HA 0.345 4.465 4.120 -0.001 0.000 0.286 95 V C 0.839 177.003 176.094 0.117 0.000 1.034 95 V CA 0.907 63.291 62.300 0.141 0.000 1.045 95 V CB 0.205 32.101 31.823 0.121 0.000 0.974 95 V HN 1.069 nan 8.190 nan 0.000 0.480 96 G N 3.467 112.314 108.800 0.078 0.000 2.176 96 G HA2 0.014 3.974 3.960 -0.001 0.000 0.253 96 G HA3 0.014 3.974 3.960 -0.001 0.000 0.253 96 G C 1.066 175.990 174.900 0.040 0.000 0.979 96 G CA 0.559 45.689 45.100 0.049 0.000 0.641 96 G HN 2.067 nan 8.290 nan 0.000 0.530 97 G N -0.359 108.480 108.800 0.065 0.000 2.850 97 G HA2 0.122 4.081 3.960 -0.001 0.000 0.207 97 G HA3 0.122 4.081 3.960 -0.001 0.000 0.207 97 G C 0.118 175.042 174.900 0.040 0.000 1.302 97 G CA 0.928 46.058 45.100 0.049 0.000 0.832 97 G HN 2.102 nan 8.290 nan 0.000 0.543 98 D N -0.033 120.353 120.400 -0.024 0.000 2.493 98 D HA 0.814 5.453 4.640 -0.001 0.000 0.239 98 D C -0.257 175.899 176.300 -0.240 0.000 1.049 98 D CA -0.010 53.895 54.000 -0.158 0.000 1.008 98 D CB 1.660 42.366 40.800 -0.156 0.000 1.398 98 D HN 1.317 nan 8.370 nan 0.000 0.513 99 A N 0.532 123.065 122.820 -0.478 0.000 2.375 99 A HA 0.546 4.865 4.320 -0.001 0.000 0.295 99 A C -1.031 176.349 177.584 -0.340 0.000 1.066 99 A CA -0.861 50.921 52.037 -0.425 0.000 0.722 99 A CB 1.355 19.931 19.000 -0.705 0.000 1.206 99 A HN 0.447 nan 8.150 nan 0.000 0.435 100 V N 4.498 124.298 119.914 -0.191 0.000 2.427 100 V HA 0.245 4.365 4.120 -0.001 0.000 0.268 100 V C -0.048 175.985 176.094 -0.103 0.000 1.046 100 V CA 0.087 62.298 62.300 -0.148 0.000 0.970 100 V CB 0.613 32.378 31.823 -0.096 0.000 1.001 100 V HN 0.810 nan 8.190 nan 0.000 0.476 101 M N 4.771 124.313 119.600 -0.097 0.000 2.088 101 M HA 0.514 4.994 4.480 -0.001 0.000 0.346 101 M C -0.250 176.043 176.300 -0.011 0.000 1.111 101 M CA -0.229 55.052 55.300 -0.031 0.000 1.017 101 M CB 0.904 33.499 32.600 -0.007 0.000 1.568 101 M HN 0.637 nan 8.290 nan 0.000 0.445 102 E N 1.795 121.992 120.200 -0.004 0.000 2.191 102 E HA 0.348 4.698 4.350 -0.001 0.000 0.274 102 E C -0.504 176.097 176.600 0.001 0.000 0.948 102 E CA -0.746 55.652 56.400 -0.004 0.000 0.802 102 E CB 2.018 31.714 29.700 -0.008 0.000 1.137 102 E HN 0.500 nan 8.360 nan 0.000 0.397 103 R N 2.223 122.724 120.500 0.001 0.000 2.473 103 R HA 0.052 4.392 4.340 -0.001 0.000 0.315 103 R C 0.543 176.841 176.300 -0.003 0.000 0.972 103 R CA 1.534 57.634 56.100 0.000 0.000 1.047 103 R CB -0.328 29.971 30.300 -0.001 0.000 0.932 103 R HN 0.846 nan 8.270 nan 0.000 0.411 104 G N 2.197 110.994 108.800 -0.005 0.000 2.238 104 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 104 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 104 G C 0.133 175.023 174.900 -0.016 0.000 0.996 104 G CA -0.079 45.015 45.100 -0.010 0.000 0.632 104 G HN 0.913 nan 8.290 nan 0.000 0.503 105 A N -0.079 122.733 122.820 -0.014 0.000 2.386 105 A HA 0.684 5.004 4.320 -0.001 0.000 0.246 105 A C 0.639 178.195 177.584 -0.046 0.000 1.089 105 A CA 1.414 53.439 52.037 -0.020 0.000 0.790 105 A CB 0.581 19.578 19.000 -0.006 0.000 1.042 105 A HN 1.452 nan 8.150 nan 0.000 0.497 106 T N -0.256 114.254 114.554 -0.072 0.000 2.792 106 T HA 0.524 4.874 4.350 -0.001 0.000 0.280 106 T C -0.323 174.241 174.700 -0.226 0.000 0.990 106 T CA -0.069 61.935 62.100 -0.160 0.000 0.960 106 T CB -0.378 68.382 68.868 -0.180 0.000 0.939 106 T HN 1.456 nan 8.240 nan 0.000 0.439 107 C N 3.878 123.000 119.300 -0.297 0.000 3.028 107 C HA 0.924 5.383 4.460 -0.001 0.000 0.338 107 C C -1.526 173.118 174.990 -0.576 0.000 1.366 107 C CA -1.098 57.751 59.018 -0.283 0.000 1.610 107 C CB 0.365 28.115 27.740 0.016 0.000 2.063 107 C HN 0.832 nan 8.230 nan 0.000 0.463 108 Y N 0.084 120.291 120.300 -0.154 0.000 2.462 108 Y HA 0.627 5.176 4.550 -0.001 0.000 0.346 108 Y C 0.135 175.746 175.900 -0.481 0.000 0.976 108 Y CA -0.858 57.089 58.100 -0.256 0.000 1.044 108 Y CB 2.079 40.413 38.460 -0.210 0.000 1.230 108 Y HN 0.781 nan 8.280 nan 0.000 0.455 109 V N -0.254 119.475 119.914 -0.307 0.000 2.378 109 V HA 0.726 4.846 4.120 -0.001 0.000 0.288 109 V C -0.427 175.507 176.094 -0.267 0.000 1.016 109 V CA -0.481 61.538 62.300 -0.468 0.000 0.840 109 V CB 1.139 32.702 31.823 -0.432 0.000 0.994 109 V HN 0.806 nan 8.190 nan 0.000 0.431 110 T N 2.605 117.004 114.554 -0.259 0.000 2.855 110 T HA 0.525 4.874 4.350 -0.001 0.000 0.281 110 T C 1.002 175.703 174.700 0.003 0.000 1.007 110 T CA 0.374 62.387 62.100 -0.146 0.000 1.009 110 T CB 1.668 70.357 68.868 -0.299 0.000 0.983 110 T HN 1.137 nan 8.240 nan 0.000 0.455 111 T N 0.632 115.218 114.554 0.053 0.000 3.086 111 T HA 0.204 4.553 4.350 -0.001 0.000 0.250 111 T C 0.363 175.250 174.700 0.311 0.000 1.074 111 T CA -0.332 61.840 62.100 0.120 0.000 0.988 111 T CB -0.207 68.686 68.868 0.041 0.000 0.988 111 T HN 0.554 nan 8.240 nan 0.000 0.530 112 D N 2.957 123.540 120.400 0.304 0.000 2.358 112 D HA 0.215 4.855 4.640 -0.001 0.000 0.258 112 D C -1.547 174.911 176.300 0.264 0.000 1.223 112 D CA -2.218 51.959 54.000 0.294 0.000 0.886 112 D CB 1.508 42.519 40.800 0.351 0.000 1.120 112 D HN 0.027 nan 8.370 nan 0.000 0.482 113 P HA -0.099 nan 4.420 nan 0.000 0.221 113 P C 0.804 177.903 177.300 -0.335 0.000 1.145 113 P CA 0.818 63.764 63.100 -0.257 0.000 0.795 113 P CB 0.162 31.803 31.700 -0.098 0.000 0.775 114 A N -1.257 121.448 122.820 -0.191 0.000 2.019 114 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 114 A C 1.451 178.790 177.584 -0.410 0.000 1.164 114 A CA 1.148 52.998 52.037 -0.312 0.000 0.644 114 A CB -1.609 17.164 19.000 -0.379 0.000 0.805 114 A HN 0.162 nan 8.150 nan 0.000 0.449 115 F N -0.472 119.364 119.950 -0.189 0.000 2.693 115 F HA 0.323 4.850 4.527 -0.001 0.000 0.303 115 F C 2.146 177.836 175.800 -0.183 0.000 1.143 115 F CA 0.138 58.070 58.000 -0.115 0.000 1.389 115 F CB -0.160 38.847 39.000 0.011 0.000 1.060 115 F HN 0.248 nan 8.300 nan 0.000 0.535 116 A N 0.649 123.283 122.820 -0.310 0.000 1.873 116 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 116 A C 2.042 179.568 177.584 -0.097 0.000 1.186 116 A CA 1.969 53.799 52.037 -0.344 0.000 0.616 116 A CB -0.536 18.159 19.000 -0.508 0.000 0.823 116 A HN 0.428 nan 8.150 nan 0.000 0.442 117 D N -1.030 119.309 120.400 -0.101 0.000 2.339 117 D HA 0.073 4.713 4.640 -0.001 0.000 0.217 117 D C -0.038 176.246 176.300 -0.028 0.000 1.050 117 D CA 0.273 54.240 54.000 -0.055 0.000 0.856 117 D CB 0.079 40.842 40.800 -0.061 0.000 0.922 117 D HN 0.338 nan 8.370 nan 0.000 0.518 118 K N 0.609 121.002 120.400 -0.010 0.000 2.616 118 K HA 0.566 4.885 4.320 -0.001 0.000 0.241 118 K C -0.535 176.142 176.600 0.128 0.000 0.961 118 K CA -0.493 55.821 56.287 0.045 0.000 0.942 118 K CB 2.255 34.765 32.500 0.016 0.000 1.153 118 K HN 0.050 nan 8.250 nan 0.000 0.452 119 G N 1.117 109.964 108.800 0.079 0.000 2.563 119 G HA2 0.666 4.625 3.960 -0.001 0.000 0.302 119 G HA3 0.666 4.625 3.960 -0.001 0.000 0.302 119 G C -0.578 174.487 174.900 0.275 0.000 1.301 119 G CA -0.474 44.676 45.100 0.084 0.000 0.965 119 G HN 0.389 nan 8.290 nan 0.000 0.480 120 T N -2.193 112.612 114.554 0.418 0.000 2.716 120 T HA 0.432 4.781 4.350 -0.001 0.000 0.286 120 T C 1.113 176.111 174.700 0.498 0.000 1.052 120 T CA -0.577 61.779 62.100 0.426 0.000 1.024 120 T CB 1.829 70.857 68.868 0.267 0.000 1.349 120 T HN 0.631 nan 8.240 nan 0.000 0.525 121 K N -0.185 120.388 120.400 0.288 0.000 2.439 121 K HA 0.016 4.336 4.320 -0.001 0.000 0.197 121 K C 0.340 177.093 176.600 0.256 0.000 1.041 121 K CA 1.102 57.517 56.287 0.213 0.000 0.970 121 K CB -0.052 32.499 32.500 0.086 0.000 0.773 121 K HN 0.444 nan 8.250 nan 0.000 0.479 122 D N 0.350 120.911 120.400 0.268 0.000 2.455 122 D HA 0.072 4.712 4.640 -0.001 0.000 0.228 122 D C -0.241 176.221 176.300 0.269 0.000 1.070 122 D CA 0.414 54.552 54.000 0.231 0.000 0.881 122 D CB 0.756 41.676 40.800 0.201 0.000 1.087 122 D HN 0.090 nan 8.370 nan 0.000 0.498 123 K N 0.554 121.114 120.400 0.267 0.000 2.619 123 K HA 0.323 4.643 4.320 -0.001 0.000 0.251 123 K C -1.715 174.993 176.600 0.180 0.000 0.987 123 K CA -0.507 55.844 56.287 0.107 0.000 0.844 123 K CB 1.294 33.784 32.500 -0.018 0.000 1.237 123 K HN -0.112 nan 8.250 nan 0.000 0.447 124 F N 0.957 120.924 119.950 0.027 0.000 2.643 124 F HA 0.505 5.031 4.527 -0.001 0.000 0.314 124 F C -1.455 174.355 175.800 0.017 0.000 1.096 124 F CA -1.376 56.620 58.000 -0.008 0.000 0.953 124 F CB 0.540 39.502 39.000 -0.063 0.000 1.345 124 F HN 0.356 nan 8.300 nan 0.000 0.468 125 Y N 2.259 122.644 120.300 0.141 0.000 2.304 125 Y HA 0.726 5.275 4.550 -0.001 0.000 0.327 125 Y C -0.940 175.053 175.900 0.156 0.000 1.209 125 Y CA -1.340 56.815 58.100 0.092 0.000 1.299 125 Y CB 0.905 39.429 38.460 0.107 0.000 1.249 125 Y HN 0.612 nan 8.280 nan 0.000 0.519 126 I N 5.385 125.579 120.570 -0.627 0.000 2.534 126 I HA 0.156 4.325 4.170 -0.001 0.000 0.288 126 I C -0.380 175.218 176.117 -0.866 0.000 1.077 126 I CA -0.689 60.294 61.300 -0.528 0.000 1.051 126 I CB 1.993 39.900 38.000 -0.155 0.000 1.234 126 I HN 0.706 nan 8.210 nan 0.000 0.425 127 D N 4.657 124.676 120.400 -0.635 0.000 2.363 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.226 127 D C 0.171 176.441 176.300 -0.049 0.000 1.020 127 D CA 0.277 54.068 54.000 -0.349 0.000 0.892 127 D CB -0.075 40.718 40.800 -0.012 0.000 0.900 127 D HN 0.315 nan 8.370 nan 0.000 0.531 128 Y N 2.040 122.247 120.300 -0.154 0.000 2.436 128 Y HA 0.105 4.655 4.550 -0.001 0.000 0.343 128 Y C 1.424 177.294 175.900 -0.050 0.000 1.008 128 Y CA -0.322 57.733 58.100 -0.076 0.000 1.241 128 Y CB 0.944 39.364 38.460 -0.067 0.000 1.153 128 Y HN -0.233 nan 8.280 nan 0.000 0.521 129 Q N 3.062 122.598 119.800 -0.441 0.000 1.967 129 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 129 Q C 0.711 176.551 176.000 -0.266 0.000 0.985 129 Q CA 1.655 57.290 55.803 -0.281 0.000 0.839 129 Q CB -0.367 28.228 28.738 -0.238 0.000 0.906 129 Q HN 0.808 nan 8.270 nan 0.000 0.423 130 N N 1.678 120.112 118.700 -0.443 0.000 3.091 130 N HA -0.029 4.710 4.740 -0.001 0.000 0.301 130 N C 1.121 176.658 175.510 0.045 0.000 1.325 130 N CA 0.012 52.955 53.050 -0.178 0.000 1.143 130 N CB 0.156 38.563 38.487 -0.133 0.000 1.450 130 N HN 0.096 nan 8.380 nan 0.000 0.542 131 L N 0.478 121.781 121.223 0.134 0.000 2.093 131 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 131 L C 1.811 178.771 176.870 0.150 0.000 1.085 131 L CA 1.558 56.558 54.840 0.267 0.000 0.755 131 L CB -0.644 41.531 42.059 0.192 0.000 0.904 131 L HN 0.190 nan 8.230 nan 0.000 0.435 132 S N -0.572 115.196 115.700 0.114 0.000 2.453 132 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 132 S C 1.633 176.319 174.600 0.143 0.000 1.005 132 S CA 0.862 59.157 58.200 0.157 0.000 0.949 132 S CB -0.235 63.059 63.200 0.156 0.000 0.774 132 S HN 0.456 nan 8.310 nan 0.000 0.510 133 K N 0.660 121.117 120.400 0.095 0.000 2.458 133 K HA 0.205 4.525 4.320 -0.001 0.000 0.194 133 K C 0.759 177.408 176.600 0.081 0.000 1.024 133 K CA 0.173 56.500 56.287 0.067 0.000 1.108 133 K CB 0.381 32.906 32.500 0.041 0.000 0.846 133 K HN 0.191 nan 8.250 nan 0.000 0.518 134 V N 0.205 120.183 119.914 0.107 0.000 3.090 134 V HA -0.001 4.118 4.120 -0.001 0.000 0.237 134 V C 0.503 176.637 176.094 0.067 0.000 1.209 134 V CA 0.064 62.419 62.300 0.091 0.000 1.209 134 V CB 1.286 33.181 31.823 0.119 0.000 0.971 134 V HN 0.045 nan 8.190 nan 0.000 0.477 135 V N -0.180 119.779 119.914 0.076 0.000 2.612 135 V HA 0.702 4.822 4.120 -0.001 0.000 0.301 135 V C -0.401 175.747 176.094 0.091 0.000 1.046 135 V CA -0.713 61.617 62.300 0.050 0.000 0.946 135 V CB 1.508 33.335 31.823 0.008 0.000 1.003 135 V HN 0.351 nan 8.190 nan 0.000 0.459 136 R N 2.255 122.788 120.500 0.054 0.000 2.912 136 R HA 0.590 4.929 4.340 -0.001 0.000 0.262 136 R C -2.885 173.426 176.300 0.018 0.000 1.057 136 R CA -2.138 54.018 56.100 0.094 0.000 0.981 136 R CB 1.834 32.162 30.300 0.047 0.000 1.201 136 R HN 0.488 nan 8.270 nan 0.000 0.484 137 P HA 0.020 nan 4.420 nan 0.000 0.261 137 P C 0.306 177.556 177.300 -0.083 0.000 1.203 137 P CA 1.068 64.150 63.100 -0.029 0.000 0.767 137 P CB 0.481 32.190 31.700 0.014 0.000 0.785 138 G N 2.772 111.477 108.800 -0.157 0.000 2.352 138 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.204 138 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.204 138 G C 0.249 174.890 174.900 -0.432 0.000 1.004 138 G CA -0.535 44.422 45.100 -0.240 0.000 0.648 138 G HN 0.541 nan 8.290 nan 0.000 0.491 139 N N -0.030 118.480 118.700 -0.316 0.000 2.415 139 N HA 0.477 5.216 4.740 -0.001 0.000 0.248 139 N C -0.702 174.549 175.510 -0.431 0.000 1.271 139 N CA 0.066 52.922 53.050 -0.323 0.000 0.913 139 N CB 0.349 38.771 38.487 -0.108 0.000 1.129 139 N HN 0.271 nan 8.380 nan 0.000 0.444 140 Y N 0.572 120.829 120.300 -0.072 0.000 2.361 140 Y HA 0.448 4.997 4.550 -0.001 0.000 0.332 140 Y C 0.160 175.934 175.900 -0.209 0.000 1.101 140 Y CA -0.613 57.358 58.100 -0.215 0.000 1.137 140 Y CB 0.907 39.129 38.460 -0.397 0.000 1.207 140 Y HN 0.217 nan 8.280 nan 0.000 0.463 141 I N 3.728 124.243 120.570 -0.093 0.000 2.362 141 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 141 I C -1.196 174.855 176.117 -0.109 0.000 0.994 141 I CA -0.848 60.436 61.300 -0.028 0.000 1.158 141 I CB 0.821 38.828 38.000 0.010 0.000 1.315 141 I HN 0.485 nan 8.210 nan 0.000 0.451 142 Y N 6.488 126.832 120.300 0.074 0.000 2.320 142 Y HA 0.505 5.055 4.550 -0.001 0.000 0.334 142 Y C 0.174 176.115 175.900 0.068 0.000 1.055 142 Y CA -0.611 57.523 58.100 0.056 0.000 1.143 142 Y CB 1.011 39.492 38.460 0.034 0.000 1.193 142 Y HN 0.257 nan 8.280 nan 0.000 0.477 143 I N 2.538 123.218 120.570 0.184 0.000 2.608 143 I HA 0.182 4.351 4.170 -0.001 0.000 0.295 143 I C -0.464 175.728 176.117 0.124 0.000 1.049 143 I CA -0.972 60.422 61.300 0.157 0.000 1.063 143 I CB 1.700 39.792 38.000 0.153 0.000 1.248 143 I HN 0.677 nan 8.210 nan 0.000 0.424 144 D N 4.489 124.971 120.400 0.136 0.000 3.133 144 D HA -0.197 4.442 4.640 -0.001 0.000 0.239 144 D C -0.072 176.279 176.300 0.086 0.000 1.136 144 D CA 0.681 54.758 54.000 0.128 0.000 0.898 144 D CB -0.685 40.218 40.800 0.171 0.000 0.959 144 D HN 0.690 nan 8.370 nan 0.000 0.415 145 D N 0.762 121.222 120.400 0.101 0.000 2.702 145 D HA -0.175 4.464 4.640 -0.001 0.000 0.233 145 D C 1.380 177.710 176.300 0.050 0.000 1.164 145 D CA 2.423 56.467 54.000 0.073 0.000 0.638 145 D CB -1.349 39.486 40.800 0.058 0.000 1.041 145 D HN 1.106 nan 8.370 nan 0.000 0.422 146 G N -0.984 107.870 108.800 0.090 0.000 2.168 146 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.263 146 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.263 146 G C 1.266 176.199 174.900 0.056 0.000 0.977 146 G CA 0.482 45.665 45.100 0.137 0.000 0.659 146 G HN 0.548 nan 8.290 nan 0.000 0.533 147 I N -0.811 119.723 120.570 -0.060 0.000 2.394 147 I HA 0.111 4.280 4.170 -0.001 0.000 0.251 147 I C 1.313 177.273 176.117 -0.261 0.000 1.136 147 I CA 0.715 61.882 61.300 -0.223 0.000 1.425 147 I CB -0.046 37.690 38.000 -0.439 0.000 1.079 147 I HN 0.264 nan 8.210 nan 0.000 0.425 148 L N 1.174 122.295 121.223 -0.170 0.000 2.322 148 L HA 0.562 4.902 4.340 -0.001 0.000 0.281 148 L C -0.702 176.154 176.870 -0.023 0.000 1.014 148 L CA -0.225 54.576 54.840 -0.065 0.000 0.815 148 L CB 1.272 43.357 42.059 0.044 0.000 1.247 148 L HN -0.083 nan 8.230 nan 0.000 0.421 149 I N 5.819 126.352 120.570 -0.061 0.000 2.465 149 I HA 0.407 4.576 4.170 -0.001 0.000 0.291 149 I C -1.023 175.059 176.117 -0.058 0.000 1.014 149 I CA -0.586 60.625 61.300 -0.149 0.000 1.093 149 I CB 1.859 39.689 38.000 -0.283 0.000 1.267 149 I HN 0.455 nan 8.210 nan 0.000 0.431 150 L N 5.845 127.039 121.223 -0.047 0.000 2.333 150 L HA 0.478 4.818 4.340 -0.001 0.000 0.280 150 L C -0.344 176.520 176.870 -0.010 0.000 1.004 150 L CA -0.529 54.307 54.840 -0.006 0.000 0.820 150 L CB 1.790 43.856 42.059 0.013 0.000 1.247 150 L HN 0.564 nan 8.230 nan 0.000 0.416 151 Q N 2.404 122.193 119.800 -0.018 0.000 2.303 151 Q HA 0.369 4.708 4.340 -0.001 0.000 0.257 151 Q C -0.929 174.978 176.000 -0.155 0.000 0.941 151 Q CA -0.717 55.010 55.803 -0.125 0.000 0.931 151 Q CB 1.653 30.321 28.738 -0.116 0.000 1.215 151 Q HN 0.484 nan 8.270 nan 0.000 0.437 152 V N 4.665 124.466 119.914 -0.189 0.000 2.529 152 V HA -0.074 4.045 4.120 -0.001 0.000 0.292 152 V C 0.679 176.676 176.094 -0.161 0.000 1.028 152 V CA 0.263 62.456 62.300 -0.179 0.000 1.074 152 V CB 1.059 32.770 31.823 -0.187 0.000 0.958 152 V HN 0.914 nan 8.190 nan 0.000 0.481 153 Q N 3.031 122.745 119.800 -0.142 0.000 2.388 153 Q HA 0.186 4.525 4.340 -0.001 0.000 0.204 153 Q C 0.736 176.697 176.000 -0.066 0.000 0.946 153 Q CA 0.979 56.722 55.803 -0.101 0.000 0.880 153 Q CB 0.695 29.377 28.738 -0.094 0.000 0.997 153 Q HN 1.020 nan 8.270 nan 0.000 0.552 154 S N -1.271 114.386 115.700 -0.072 0.000 2.596 154 S HA 0.421 4.891 4.470 -0.001 0.000 0.270 154 S C -1.258 173.311 174.600 -0.052 0.000 1.155 154 S CA -1.001 57.195 58.200 -0.006 0.000 0.827 154 S CB 0.749 63.968 63.200 0.030 0.000 1.130 154 S HN 0.226 nan 8.310 nan 0.000 0.467 155 H N 1.453 120.523 119.070 0.000 0.000 2.652 155 H HA 0.309 4.865 4.556 -0.001 0.000 0.298 155 H C 0.587 175.923 175.328 0.014 0.000 1.076 155 H CA -0.360 55.691 56.048 0.005 0.000 1.360 155 H CB 1.088 30.848 29.762 -0.004 0.000 1.421 155 H HN 0.684 nan 8.280 nan 0.000 0.464 156 E N 2.583 122.838 120.200 0.092 0.000 2.028 156 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 156 E C 0.291 176.912 176.600 0.035 0.000 0.984 156 E CA 1.370 57.801 56.400 0.052 0.000 0.800 156 E CB 0.408 30.110 29.700 0.002 0.000 0.758 156 E HN 0.789 nan 8.360 nan 0.000 0.448 157 D N -2.152 118.272 120.400 0.039 0.000 3.561 157 D HA 0.054 4.694 4.640 -0.001 0.000 0.302 157 D C 0.828 177.161 176.300 0.055 0.000 1.417 157 D CA -0.577 53.442 54.000 0.031 0.000 0.994 157 D CB -0.025 40.777 40.800 0.002 0.000 1.358 157 D HN -0.165 nan 8.370 nan 0.000 0.626 158 E N -1.184 119.037 120.200 0.035 0.000 2.208 158 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 158 E C 0.990 177.621 176.600 0.051 0.000 0.988 158 E CA 1.078 57.501 56.400 0.037 0.000 0.828 158 E CB 0.174 29.887 29.700 0.022 0.000 0.763 158 E HN 0.377 nan 8.360 nan 0.000 0.478 159 Q N -1.219 118.605 119.800 0.039 0.000 2.126 159 Q HA 0.141 4.481 4.340 -0.001 0.000 0.233 159 Q C -0.829 175.168 176.000 -0.005 0.000 0.788 159 Q CA 0.007 55.828 55.803 0.030 0.000 0.968 159 Q CB 2.077 30.839 28.738 0.039 0.000 1.163 159 Q HN -0.044 nan 8.270 nan 0.000 0.471 160 T N 1.083 115.628 114.554 -0.017 0.000 2.855 160 T HA 0.659 5.008 4.350 -0.001 0.000 0.281 160 T C -0.687 173.991 174.700 -0.037 0.000 1.007 160 T CA -0.501 61.566 62.100 -0.056 0.000 1.009 160 T CB 1.210 70.014 68.868 -0.106 0.000 0.983 160 T HN 0.029 nan 8.240 nan 0.000 0.455 161 L N 1.764 122.948 121.223 -0.065 0.000 2.381 161 L HA 0.534 4.874 4.340 -0.001 0.000 0.274 161 L C 0.264 177.107 176.870 -0.045 0.000 0.988 161 L CA -0.967 53.791 54.840 -0.137 0.000 0.824 161 L CB 1.846 43.750 42.059 -0.258 0.000 1.263 161 L HN 0.592 nan 8.230 nan 0.000 0.410 162 E N 1.934 122.115 120.200 -0.031 0.000 2.316 162 E HA 0.329 4.678 4.350 -0.001 0.000 0.275 162 E C -1.206 175.254 176.600 -0.233 0.000 1.029 162 E CA -0.266 56.039 56.400 -0.158 0.000 0.871 162 E CB 1.113 30.783 29.700 -0.051 0.000 1.022 162 E HN 0.665 nan 8.360 nan 0.000 0.418 163 C N 2.191 121.300 119.300 -0.318 0.000 2.973 163 C HA 0.611 5.071 4.460 -0.001 0.000 0.329 163 C C -0.447 174.431 174.990 -0.186 0.000 1.327 163 C CA -0.634 58.255 59.018 -0.215 0.000 1.632 163 C CB 1.966 29.601 27.740 -0.176 0.000 2.098 163 C HN 0.701 nan 8.230 nan 0.000 0.469 164 T N 1.107 115.591 114.554 -0.116 0.000 2.841 164 T HA 0.428 4.778 4.350 -0.001 0.000 0.285 164 T C -0.642 174.036 174.700 -0.037 0.000 0.991 164 T CA -0.288 61.766 62.100 -0.078 0.000 0.966 164 T CB 1.277 70.110 68.868 -0.059 0.000 0.962 164 T HN 0.431 nan 8.240 nan 0.000 0.438 165 V N 4.331 124.231 119.914 -0.023 0.000 2.415 165 V HA 0.137 4.256 4.120 -0.001 0.000 0.267 165 V C 1.877 177.972 176.094 0.002 0.000 1.042 165 V CA 0.064 62.366 62.300 0.004 0.000 1.000 165 V CB 0.218 32.050 31.823 0.015 0.000 1.015 165 V HN 1.171 nan 8.190 nan 0.000 0.478 166 T N 1.664 116.222 114.554 0.006 0.000 3.014 166 T HA 0.020 4.370 4.350 -0.001 0.000 0.263 166 T C 0.568 175.266 174.700 -0.004 0.000 1.078 166 T CA 0.684 62.786 62.100 0.004 0.000 1.135 166 T CB -0.255 68.616 68.868 0.005 0.000 0.895 166 T HN 0.793 nan 8.240 nan 0.000 0.480 167 N N -0.510 118.189 118.700 -0.000 0.000 2.494 167 N HA 0.419 5.159 4.740 -0.001 0.000 0.270 167 N C -1.684 173.842 175.510 0.025 0.000 1.285 167 N CA -0.896 52.156 53.050 0.003 0.000 0.812 167 N CB 1.681 40.160 38.487 -0.012 0.000 1.557 167 N HN -0.101 nan 8.380 nan 0.000 0.487 168 S N 0.674 116.390 115.700 0.026 0.000 2.455 168 S HA 0.191 4.660 4.470 -0.001 0.000 0.278 168 S C -0.983 173.673 174.600 0.094 0.000 1.216 168 S CA -0.050 58.171 58.200 0.035 0.000 1.055 168 S CB -0.671 62.535 63.200 0.010 0.000 0.939 168 S HN 0.658 nan 8.310 nan 0.000 0.494 169 H N 1.178 120.220 119.070 -0.046 0.000 3.038 169 H HA 0.375 4.931 4.556 -0.001 0.000 0.362 169 H C -1.081 174.198 175.328 -0.082 0.000 1.167 169 H CA -0.341 55.673 56.048 -0.055 0.000 1.197 169 H CB 1.111 30.849 29.762 -0.041 0.000 1.840 169 H HN 0.445 nan 8.280 nan 0.000 0.540 170 T N 6.228 120.389 114.554 -0.655 0.000 2.744 170 T HA 0.451 4.800 4.350 -0.001 0.000 0.291 170 T C 0.324 174.641 174.700 -0.638 0.000 0.957 170 T CA -0.609 61.184 62.100 -0.512 0.000 1.002 170 T CB -0.148 68.519 68.868 -0.334 0.000 0.919 170 T HN 0.496 nan 8.240 nan 0.000 0.468 171 I N -0.117 120.182 120.570 -0.451 0.000 2.648 171 I HA 0.801 4.971 4.170 -0.001 0.000 0.304 171 I C 0.017 175.912 176.117 -0.371 0.000 1.009 171 I CA -0.775 60.316 61.300 -0.347 0.000 1.114 171 I CB 1.937 39.756 38.000 -0.301 0.000 1.293 171 I HN 0.385 nan 8.210 nan 0.000 0.449 172 S N 1.544 117.143 115.700 -0.169 0.000 2.776 172 S HA 0.265 4.735 4.470 -0.001 0.000 0.306 172 S C -0.628 174.053 174.600 0.136 0.000 1.114 172 S CA -0.637 57.524 58.200 -0.064 0.000 0.973 172 S CB 0.935 64.117 63.200 -0.029 0.000 1.250 172 S HN 0.749 nan 8.310 nan 0.000 0.549 173 D N 1.933 122.445 120.400 0.186 0.000 2.488 173 D HA -0.026 4.614 4.640 -0.001 0.000 0.238 173 D C -0.037 176.427 176.300 0.274 0.000 1.138 173 D CA 0.283 54.440 54.000 0.262 0.000 0.873 173 D CB 0.300 41.197 40.800 0.161 0.000 1.183 173 D HN 0.565 nan 8.370 nan 0.000 0.458 174 R N 1.357 122.002 120.500 0.242 0.000 2.607 174 R HA -0.244 4.095 4.340 -0.001 0.000 0.261 174 R C -0.660 175.779 176.300 0.232 0.000 0.918 174 R CA 0.379 56.597 56.100 0.196 0.000 0.760 174 R CB -1.126 29.244 30.300 0.117 0.000 1.899 174 R HN 0.223 nan 8.270 nan 0.000 0.528 175 R N 1.764 122.401 120.500 0.228 0.000 2.441 175 R HA 0.341 4.680 4.340 -0.001 0.000 0.284 175 R C 0.698 177.101 176.300 0.171 0.000 1.070 175 R CA 0.518 56.741 56.100 0.205 0.000 1.047 175 R CB 1.232 31.641 30.300 0.182 0.000 1.016 175 R HN 0.618 nan 8.270 nan 0.000 0.477 176 G N 1.211 110.113 108.800 0.171 0.000 2.378 176 G HA2 0.362 4.322 3.960 -0.001 0.000 0.255 176 G HA3 0.362 4.322 3.960 -0.001 0.000 0.255 176 G C -1.049 173.939 174.900 0.147 0.000 1.270 176 G CA -0.307 44.886 45.100 0.156 0.000 0.876 176 G HN 0.447 nan 8.290 nan 0.000 0.521 177 V N 3.406 123.391 119.914 0.118 0.000 2.540 177 V HA 0.591 4.711 4.120 -0.001 0.000 0.302 177 V C -0.938 175.197 176.094 0.068 0.000 1.035 177 V CA -1.254 61.114 62.300 0.114 0.000 0.873 177 V CB 1.757 33.646 31.823 0.109 0.000 0.992 177 V HN 0.727 nan 8.190 nan 0.000 0.428 178 N N 6.491 125.257 118.700 0.110 0.000 2.321 178 N HA 0.501 5.241 4.740 -0.001 0.000 0.299 178 N C -1.536 174.021 175.510 0.079 0.000 1.048 178 N CA -0.540 52.542 53.050 0.053 0.000 0.836 178 N CB 2.210 40.720 38.487 0.039 0.000 1.269 178 N HN 0.475 nan 8.380 nan 0.000 0.486 179 L N 3.505 124.716 121.223 -0.020 0.000 2.408 179 L HA 0.409 4.748 4.340 -0.001 0.000 0.257 179 L C -2.321 174.530 176.870 -0.032 0.000 1.053 179 L CA -1.602 53.239 54.840 0.002 0.000 0.922 179 L CB 0.448 42.455 42.059 -0.086 0.000 1.261 179 L HN 0.174 nan 8.230 nan 0.000 0.458 180 P HA 0.237 nan 4.420 nan 0.000 0.271 180 P C 0.771 178.050 177.300 -0.035 0.000 1.226 180 P CA 0.237 63.296 63.100 -0.068 0.000 0.765 180 P CB 0.824 32.433 31.700 -0.150 0.000 0.835 181 G N 2.441 111.205 108.800 -0.060 0.000 2.333 181 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.296 181 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.296 181 G C 0.528 175.405 174.900 -0.038 0.000 1.059 181 G CA 0.006 45.065 45.100 -0.068 0.000 1.050 181 G HN 0.594 nan 8.290 nan 0.000 0.508 182 C N -0.968 118.307 119.300 -0.042 0.000 3.637 182 C HA 0.392 4.851 4.460 -0.001 0.000 0.439 182 C C 0.925 175.900 174.990 -0.025 0.000 1.443 182 C CA 0.348 59.348 59.018 -0.030 0.000 2.037 182 C CB -0.073 27.640 27.740 -0.044 0.000 2.957 182 C HN 1.024 nan 8.230 nan 0.000 0.669 183 D N 1.340 121.719 120.400 -0.035 0.000 3.133 183 D HA -0.144 4.495 4.640 -0.001 0.000 0.239 183 D C -0.108 176.189 176.300 -0.006 0.000 1.136 183 D CA 0.582 54.572 54.000 -0.016 0.000 0.898 183 D CB -0.612 40.188 40.800 -0.000 0.000 0.959 183 D HN 0.463 nan 8.370 nan 0.000 0.415 184 V N 0.210 120.094 119.914 -0.051 0.000 2.415 184 V HA 0.295 4.415 4.120 -0.001 0.000 0.267 184 V C 0.956 177.081 176.094 0.053 0.000 1.042 184 V CA -0.370 61.902 62.300 -0.047 0.000 1.000 184 V CB 1.624 33.267 31.823 -0.300 0.000 1.015 184 V HN 0.318 nan 8.190 nan 0.000 0.478 185 D N 4.808 125.292 120.400 0.140 0.000 3.085 185 D HA 0.252 4.891 4.640 -0.001 0.000 0.243 185 D C 0.090 176.454 176.300 0.107 0.000 1.232 185 D CA 0.085 54.144 54.000 0.099 0.000 0.913 185 D CB -0.088 40.760 40.800 0.078 0.000 1.108 185 D HN 0.661 nan 8.370 nan 0.000 0.468 186 L N 2.052 123.341 121.223 0.110 0.000 2.395 186 L HA 0.298 4.638 4.340 -0.001 0.000 0.269 186 L C -1.493 175.410 176.870 0.055 0.000 1.133 186 L CA -1.433 53.462 54.840 0.092 0.000 0.812 186 L CB 0.764 42.873 42.059 0.083 0.000 1.125 186 L HN 0.100 nan 8.230 nan 0.000 0.452 187 P HA 0.029 nan 4.420 nan 0.000 0.270 187 P C 0.010 177.338 177.300 0.046 0.000 1.223 187 P CA -0.274 62.851 63.100 0.042 0.000 0.785 187 P CB 0.891 32.614 31.700 0.038 0.000 0.923 188 A N 2.320 125.167 122.820 0.045 0.000 1.865 188 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 188 A C 1.071 178.688 177.584 0.055 0.000 1.191 188 A CA 1.815 53.882 52.037 0.051 0.000 0.623 188 A CB -0.768 18.258 19.000 0.043 0.000 0.826 188 A HN 0.455 nan 8.150 nan 0.000 0.444 189 V N 1.163 121.105 119.914 0.047 0.000 2.380 189 V HA 0.497 4.617 4.120 -0.001 0.000 0.286 189 V C 0.215 176.336 176.094 0.045 0.000 1.015 189 V CA -0.234 62.095 62.300 0.048 0.000 0.834 189 V CB 1.049 32.896 31.823 0.041 0.000 1.009 189 V HN 0.712 nan 8.190 nan 0.000 0.428 190 S N 5.787 121.518 115.700 0.051 0.000 2.617 190 S HA 0.531 5.001 4.470 -0.001 0.000 0.259 190 S C 1.530 176.158 174.600 0.047 0.000 1.301 190 S CA 0.178 58.407 58.200 0.049 0.000 0.984 190 S CB 1.526 64.760 63.200 0.056 0.000 0.954 190 S HN 1.552 nan 8.310 nan 0.000 0.572 191 A N 0.836 123.681 122.820 0.042 0.000 2.015 191 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 191 A C 2.126 179.739 177.584 0.048 0.000 1.163 191 A CA 1.277 53.338 52.037 0.039 0.000 0.646 191 A CB -0.708 18.310 19.000 0.031 0.000 0.806 191 A HN 0.887 nan 8.150 nan 0.000 0.448 192 K N -0.241 120.194 120.400 0.059 0.000 2.031 192 K HA -0.088 4.231 4.320 -0.001 0.000 0.205 192 K C 1.372 178.029 176.600 0.095 0.000 1.049 192 K CA 1.301 57.635 56.287 0.078 0.000 0.939 192 K CB -0.228 32.325 32.500 0.090 0.000 0.717 192 K HN 0.284 nan 8.250 nan 0.000 0.438 193 D N 0.713 121.162 120.400 0.081 0.000 2.144 193 D HA -0.145 4.494 4.640 -0.001 0.000 0.199 193 D C 1.818 178.149 176.300 0.053 0.000 0.984 193 D CA 0.988 55.028 54.000 0.067 0.000 0.834 193 D CB -0.072 40.764 40.800 0.060 0.000 0.955 193 D HN 0.107 nan 8.370 nan 0.000 0.465 194 R N 0.356 120.888 120.500 0.054 0.000 2.148 194 R HA -0.063 4.277 4.340 -0.001 0.000 0.227 194 R C 1.858 178.197 176.300 0.067 0.000 1.103 194 R CA 0.526 56.655 56.100 0.048 0.000 0.983 194 R CB 0.121 30.445 30.300 0.041 0.000 0.874 194 R HN 0.052 nan 8.270 nan 0.000 0.451 195 V N 0.951 120.918 119.914 0.089 0.000 2.407 195 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 195 V C 1.501 177.735 176.094 0.234 0.000 1.041 195 V CA 1.750 64.127 62.300 0.130 0.000 1.040 195 V CB -0.315 31.558 31.823 0.083 0.000 0.671 195 V HN 0.313 nan 8.190 nan 0.000 0.455 196 D N 0.614 121.130 120.400 0.194 0.000 2.097 196 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 196 D C 2.158 178.434 176.300 -0.040 0.000 0.989 196 D CA 1.193 55.230 54.000 0.060 0.000 0.827 196 D CB -0.310 40.414 40.800 -0.127 0.000 0.966 196 D HN 0.327 nan 8.370 nan 0.000 0.456 197 L N 0.305 121.511 121.223 -0.029 0.000 2.083 197 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 197 L C 2.544 179.417 176.870 0.004 0.000 1.083 197 L CA 0.874 55.689 54.840 -0.041 0.000 0.752 197 L CB -0.271 41.775 42.059 -0.022 0.000 0.899 197 L HN -0.008 nan 8.230 nan 0.000 0.433 198 Q N -0.109 119.730 119.800 0.065 0.000 2.119 198 Q HA -0.228 4.111 4.340 -0.001 0.000 0.201 198 Q C 1.986 178.061 176.000 0.125 0.000 0.972 198 Q CA 1.677 57.529 55.803 0.083 0.000 0.847 198 Q CB -0.311 28.487 28.738 0.100 0.000 0.903 198 Q HN 0.416 nan 8.270 nan 0.000 0.433 199 F N -0.197 119.777 119.950 0.040 0.000 2.084 199 F HA 0.048 4.574 4.527 -0.001 0.000 0.296 199 F C 1.922 177.712 175.800 -0.017 0.000 1.111 199 F CA 1.987 60.026 58.000 0.065 0.000 1.224 199 F CB -0.829 38.263 39.000 0.153 0.000 0.991 199 F HN 0.157 nan 8.300 nan 0.000 0.471 200 G N 0.029 108.745 108.800 -0.140 0.000 2.440 200 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 200 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 200 G C 1.762 176.536 174.900 -0.210 0.000 1.154 200 G CA 1.293 46.245 45.100 -0.247 0.000 0.767 200 G HN 0.361 nan 8.290 nan 0.000 0.552 201 V N 0.619 120.454 119.914 -0.132 0.000 2.295 201 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 201 V C 2.673 178.701 176.094 -0.111 0.000 1.049 201 V CA 2.251 64.494 62.300 -0.096 0.000 1.024 201 V CB -0.530 31.263 31.823 -0.050 0.000 0.648 201 V HN 0.469 nan 8.190 nan 0.000 0.447 202 E N -0.351 119.775 120.200 -0.123 0.000 2.077 202 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 202 E C 2.246 178.737 176.600 -0.181 0.000 0.989 202 E CA 1.151 57.479 56.400 -0.120 0.000 0.800 202 E CB -0.102 29.549 29.700 -0.081 0.000 0.746 202 E HN 0.524 nan 8.360 nan 0.000 0.452 203 Q N -0.790 118.820 119.800 -0.317 0.000 2.432 203 Q HA 0.052 4.391 4.340 -0.001 0.000 0.205 203 Q C 0.902 176.781 176.000 -0.201 0.000 0.945 203 Q CA 0.799 56.412 55.803 -0.315 0.000 0.924 203 Q CB 0.829 29.243 28.738 -0.540 0.000 1.016 203 Q HN 0.379 nan 8.270 nan 0.000 0.503 204 G N 1.676 110.373 108.800 -0.170 0.000 2.289 204 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.280 204 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.280 204 G C 0.335 175.165 174.900 -0.117 0.000 1.089 204 G CA 0.303 45.332 45.100 -0.120 0.000 0.939 204 G HN 0.327 nan 8.290 nan 0.000 0.499 205 V N -2.823 117.008 119.914 -0.138 0.000 3.096 205 V HA 0.438 4.557 4.120 -0.001 0.000 0.306 205 V C 1.190 177.219 176.094 -0.108 0.000 1.088 205 V CA 0.587 62.811 62.300 -0.127 0.000 1.129 205 V CB 1.121 32.854 31.823 -0.150 0.000 1.014 205 V HN 0.189 nan 8.190 nan 0.000 0.486 206 D N 2.272 122.609 120.400 -0.105 0.000 2.240 206 D HA 0.146 4.786 4.640 -0.001 0.000 0.206 206 D C 0.683 176.931 176.300 -0.086 0.000 0.963 206 D CA 1.680 55.631 54.000 -0.082 0.000 0.863 206 D CB 0.355 41.114 40.800 -0.067 0.000 0.973 206 D HN 0.827 nan 8.370 nan 0.000 0.501 207 M N -0.813 118.704 119.600 -0.138 0.000 2.578 207 M HA 0.428 4.908 4.480 -0.001 0.000 0.276 207 M C -1.901 174.262 176.300 -0.230 0.000 1.245 207 M CA -0.885 54.329 55.300 -0.143 0.000 0.871 207 M CB 2.796 35.328 32.600 -0.112 0.000 1.722 207 M HN -0.408 nan 8.290 nan 0.000 0.473 208 I N 2.685 123.172 120.570 -0.137 0.000 2.389 208 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 208 I C -1.239 174.915 176.117 0.061 0.000 0.999 208 I CA -0.484 60.746 61.300 -0.117 0.000 1.129 208 I CB 1.242 39.208 38.000 -0.056 0.000 1.288 208 I HN 0.615 nan 8.210 nan 0.000 0.444 209 F N 4.865 124.805 119.950 -0.017 0.000 2.462 209 F HA 0.403 4.930 4.527 -0.001 0.000 0.354 209 F C 1.037 176.831 175.800 -0.010 0.000 1.192 209 F CA -1.266 56.728 58.000 -0.010 0.000 1.173 209 F CB 0.054 39.055 39.000 0.002 0.000 1.402 209 F HN 0.465 nan 8.300 nan 0.000 0.595 210 A N 2.647 125.570 122.820 0.172 0.000 2.404 210 A HA 0.501 4.821 4.320 -0.001 0.000 0.273 210 A C 0.473 178.102 177.584 0.076 0.000 1.144 210 A CA -0.303 51.793 52.037 0.099 0.000 0.806 210 A CB -0.000 19.043 19.000 0.072 0.000 1.080 210 A HN 0.555 nan 8.150 nan 0.000 0.509 211 S N 1.354 117.110 115.700 0.093 0.000 2.586 211 S HA 0.496 4.965 4.470 -0.001 0.000 0.274 211 S C -0.158 174.537 174.600 0.160 0.000 1.281 211 S CA -0.253 57.990 58.200 0.072 0.000 1.035 211 S CB -0.121 63.181 63.200 0.170 0.000 0.962 211 S HN 0.707 nan 8.310 nan 0.000 0.512 212 F N 0.143 120.112 119.950 0.032 0.000 2.943 212 F HA -0.158 4.369 4.527 -0.001 0.000 0.258 212 F C 0.086 175.901 175.800 0.024 0.000 0.995 212 F CA -0.152 57.863 58.000 0.025 0.000 0.896 212 F CB -1.409 37.606 39.000 0.027 0.000 0.821 212 F HN 0.389 nan 8.300 nan 0.000 0.828 213 I N 1.702 122.336 120.570 0.107 0.000 2.517 213 I HA 0.042 4.211 4.170 -0.001 0.000 0.285 213 I C 1.566 177.729 176.117 0.076 0.000 1.106 213 I CA 0.503 61.851 61.300 0.080 0.000 1.402 213 I CB 1.001 39.026 38.000 0.040 0.000 1.399 213 I HN 0.485 nan 8.210 nan 0.000 0.535 214 R N 4.294 124.842 120.500 0.081 0.000 2.287 214 R HA 0.191 4.531 4.340 -0.001 0.000 0.197 214 R C 0.359 176.688 176.300 0.048 0.000 0.900 214 R CA 0.002 56.145 56.100 0.072 0.000 1.052 214 R CB 0.429 30.779 30.300 0.084 0.000 1.117 214 R HN 0.589 nan 8.270 nan 0.000 0.568 215 S N -1.360 114.365 115.700 0.042 0.000 2.618 215 S HA 0.650 5.119 4.470 -0.001 0.000 0.277 215 S C 0.595 175.211 174.600 0.026 0.000 1.138 215 S CA -0.492 57.727 58.200 0.031 0.000 0.844 215 S CB 1.828 65.047 63.200 0.031 0.000 1.127 215 S HN 0.127 nan 8.310 nan 0.000 0.474 216 A N 0.767 123.599 122.820 0.019 0.000 1.933 216 A HA -0.041 4.278 4.320 -0.001 0.000 0.218 216 A C 1.938 179.533 177.584 0.018 0.000 1.175 216 A CA 1.742 53.788 52.037 0.016 0.000 0.628 216 A CB -1.077 17.930 19.000 0.011 0.000 0.814 216 A HN 0.955 nan 8.150 nan 0.000 0.444 217 E N -0.552 119.660 120.200 0.019 0.000 2.110 217 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 217 E C 2.195 178.809 176.600 0.024 0.000 0.988 217 E CA 1.321 57.733 56.400 0.020 0.000 0.804 217 E CB -0.138 29.573 29.700 0.020 0.000 0.745 217 E HN 0.798 nan 8.360 nan 0.000 0.458 218 Q N 0.264 120.082 119.800 0.029 0.000 2.124 218 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 218 Q C 2.157 178.177 176.000 0.034 0.000 0.977 218 Q CA 1.553 57.378 55.803 0.035 0.000 0.850 218 Q CB 0.173 28.939 28.738 0.045 0.000 0.901 218 Q HN 0.197 nan 8.270 nan 0.000 0.429 219 V N 0.332 120.264 119.914 0.030 0.000 2.343 219 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 219 V C 2.324 178.432 176.094 0.022 0.000 1.051 219 V CA 1.827 64.143 62.300 0.027 0.000 1.036 219 V CB -1.200 30.636 31.823 0.023 0.000 0.654 219 V HN 0.597 nan 8.190 nan 0.000 0.451 220 G N -0.318 108.494 108.800 0.020 0.000 2.432 220 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 220 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 220 G C 1.187 176.098 174.900 0.018 0.000 1.135 220 G CA 0.902 46.012 45.100 0.017 0.000 0.767 220 G HN 0.504 nan 8.290 nan 0.000 0.550 221 D N 0.224 120.637 120.400 0.022 0.000 2.178 221 D HA -0.067 4.572 4.640 -0.001 0.000 0.202 221 D C 2.742 179.055 176.300 0.022 0.000 0.974 221 D CA 0.527 54.541 54.000 0.023 0.000 0.841 221 D CB -0.199 40.617 40.800 0.028 0.000 0.953 221 D HN 0.237 nan 8.370 nan 0.000 0.478 222 V N 0.668 120.596 119.914 0.023 0.000 2.323 222 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 222 V C 2.517 178.619 176.094 0.013 0.000 1.041 222 V CA 1.498 63.810 62.300 0.020 0.000 1.025 222 V CB -0.419 31.418 31.823 0.023 0.000 0.656 222 V HN 0.077 nan 8.190 nan 0.000 0.451 223 R N 0.335 120.843 120.500 0.013 0.000 2.096 223 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 223 R C 2.326 178.632 176.300 0.009 0.000 1.127 223 R CA 1.582 57.687 56.100 0.009 0.000 0.968 223 R CB -0.185 30.122 30.300 0.010 0.000 0.861 223 R HN 0.433 nan 8.270 nan 0.000 0.440 224 K N -0.238 120.169 120.400 0.012 0.000 2.057 224 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 224 K C 2.010 178.617 176.600 0.012 0.000 1.049 224 K CA 1.551 57.845 56.287 0.012 0.000 0.931 224 K CB -0.120 32.388 32.500 0.014 0.000 0.714 224 K HN 0.263 nan 8.250 nan 0.000 0.440 225 A N 0.870 123.698 122.820 0.013 0.000 1.968 225 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 225 A C 2.028 179.618 177.584 0.009 0.000 1.169 225 A CA 1.026 53.071 52.037 0.014 0.000 0.638 225 A CB -0.478 18.533 19.000 0.017 0.000 0.812 225 A HN 0.166 nan 8.150 nan 0.000 0.446 226 L N -1.057 120.168 121.223 0.003 0.000 2.083 226 L HA 0.066 4.406 4.340 -0.001 0.000 0.209 226 L C 1.531 178.400 176.870 -0.003 0.000 1.083 226 L CA 0.694 55.531 54.840 -0.005 0.000 0.752 226 L CB -0.974 41.079 42.059 -0.009 0.000 0.899 226 L HN 0.664 nan 8.230 nan 0.000 0.433 227 G N -1.020 107.782 108.800 0.002 0.000 2.829 227 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.628 227 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.628 227 G C -2.107 172.793 174.900 0.001 0.000 1.412 227 G CA -0.366 44.736 45.100 0.003 0.000 0.864 227 G HN 0.043 nan 8.290 nan 0.000 0.544 228 P HA -0.043 nan 4.420 nan 0.000 0.217 228 P C 1.852 179.151 177.300 -0.001 0.000 1.150 228 P CA 1.554 64.655 63.100 0.002 0.000 0.832 228 P CB 0.073 31.775 31.700 0.004 0.000 0.787 229 K N -0.019 120.379 120.400 -0.004 0.000 2.147 229 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 229 K C 1.222 177.813 176.600 -0.015 0.000 1.049 229 K CA 1.524 57.806 56.287 -0.008 0.000 0.936 229 K CB -0.733 31.761 32.500 -0.010 0.000 0.722 229 K HN 0.164 nan 8.250 nan 0.000 0.446 230 G N 1.206 109.996 108.800 -0.016 0.000 4.757 230 G HA2 0.088 4.048 3.960 -0.001 0.000 0.303 230 G HA3 0.088 4.048 3.960 -0.001 0.000 0.303 230 G C 0.784 175.675 174.900 -0.016 0.000 1.318 230 G CA -0.559 44.527 45.100 -0.022 0.000 1.020 230 G HN 0.307 nan 8.290 nan 0.000 0.589 231 R N -0.998 119.497 120.500 -0.008 0.000 2.200 231 R HA 0.098 4.438 4.340 -0.001 0.000 0.208 231 R C 0.412 176.711 176.300 -0.001 0.000 1.033 231 R CA 0.691 56.790 56.100 -0.002 0.000 1.000 231 R CB 0.068 30.369 30.300 0.002 0.000 0.906 231 R HN -0.003 nan 8.270 nan 0.000 0.462 232 D N 1.190 121.588 120.400 -0.003 0.000 2.349 232 D HA 0.125 4.765 4.640 -0.001 0.000 0.224 232 D C 0.394 176.689 176.300 -0.008 0.000 1.029 232 D CA 0.402 54.401 54.000 -0.001 0.000 0.879 232 D CB 0.093 40.893 40.800 0.001 0.000 0.906 232 D HN 0.251 nan 8.370 nan 0.000 0.528 233 I N 1.291 121.851 120.570 -0.017 0.000 2.496 233 I HA 0.022 4.191 4.170 -0.001 0.000 0.285 233 I C 0.685 176.793 176.117 -0.014 0.000 1.080 233 I CA -0.093 61.191 61.300 -0.027 0.000 1.404 233 I CB 0.633 38.607 38.000 -0.043 0.000 1.403 233 I HN -0.283 nan 8.210 nan 0.000 0.539 234 M N 7.002 126.595 119.600 -0.011 0.000 2.185 234 M HA 0.356 4.836 4.480 -0.001 0.000 0.357 234 M C -0.457 175.855 176.300 0.020 0.000 1.260 234 M CA -0.180 55.127 55.300 0.011 0.000 1.124 234 M CB 0.889 33.504 32.600 0.026 0.000 1.600 234 M HN 0.392 nan 8.290 nan 0.000 0.467 235 I N 4.783 125.373 120.570 0.033 0.000 2.297 235 I HA 0.226 4.395 4.170 -0.001 0.000 0.291 235 I C -0.432 175.732 176.117 0.078 0.000 1.033 235 I CA -0.446 60.883 61.300 0.049 0.000 1.253 235 I CB 0.585 38.606 38.000 0.034 0.000 1.396 235 I HN 0.452 nan 8.210 nan 0.000 0.476 236 I N 6.238 126.893 120.570 0.142 0.000 2.306 236 I HA 0.182 4.351 4.170 -0.001 0.000 0.288 236 I C 0.082 176.262 176.117 0.105 0.000 1.036 236 I CA -0.576 60.814 61.300 0.150 0.000 1.221 236 I CB 0.676 38.843 38.000 0.278 0.000 1.385 236 I HN 0.526 nan 8.210 nan 0.000 0.472 237 C N 6.377 125.702 119.300 0.041 0.000 2.576 237 C HA 0.198 4.657 4.460 -0.001 0.000 0.401 237 C C 1.063 176.034 174.990 -0.032 0.000 1.314 237 C CA -0.820 58.208 59.018 0.017 0.000 1.855 237 C CB -0.487 27.260 27.740 0.012 0.000 2.537 237 C HN 0.561 nan 8.230 nan 0.000 0.578 238 K N 3.661 124.033 120.400 -0.048 0.000 2.248 238 K HA 0.391 4.711 4.320 -0.001 0.000 0.281 238 K C -0.400 176.125 176.600 -0.124 0.000 1.054 238 K CA -0.275 55.942 56.287 -0.116 0.000 0.903 238 K CB 0.729 33.138 32.500 -0.151 0.000 1.077 238 K HN 0.512 nan 8.250 nan 0.000 0.474 239 I N 4.357 124.856 120.570 -0.119 0.000 2.301 239 I HA 0.037 4.207 4.170 -0.001 0.000 0.292 239 I C 1.018 177.048 176.117 -0.145 0.000 1.046 239 I CA 0.330 61.568 61.300 -0.103 0.000 1.282 239 I CB 0.303 38.258 38.000 -0.074 0.000 1.409 239 I HN 0.792 nan 8.210 nan 0.000 0.484 240 E N 4.284 124.380 120.200 -0.173 0.000 2.744 240 E HA 0.119 4.469 4.350 -0.001 0.000 0.210 240 E C -0.376 176.196 176.600 -0.046 0.000 0.950 240 E CA -0.452 55.818 56.400 -0.217 0.000 1.282 240 E CB 0.435 29.820 29.700 -0.526 0.000 1.123 240 E HN 0.618 nan 8.360 nan 0.000 0.544 241 N N 0.033 118.762 118.700 0.047 0.000 2.697 241 N HA 0.066 4.805 4.740 -0.001 0.000 0.272 241 N C 0.500 176.072 175.510 0.103 0.000 1.381 241 N CA -0.688 52.450 53.050 0.146 0.000 0.797 241 N CB 0.736 39.382 38.487 0.266 0.000 1.523 241 N HN -0.080 nan 8.380 nan 0.000 0.518 242 H N 0.036 119.126 119.070 0.034 0.000 2.290 242 H HA -0.147 4.408 4.556 -0.001 0.000 0.298 242 H C 1.238 176.575 175.328 0.014 0.000 1.087 242 H CA 2.794 58.850 56.048 0.013 0.000 1.291 242 H CB 0.337 30.102 29.762 0.006 0.000 1.369 242 H HN 0.792 nan 8.280 nan 0.000 0.492 243 Q N -0.285 119.612 119.800 0.162 0.000 2.369 243 Q HA 0.020 4.359 4.340 -0.001 0.000 0.206 243 Q C 2.318 178.330 176.000 0.020 0.000 0.963 243 Q CA 0.906 56.764 55.803 0.092 0.000 0.894 243 Q CB -0.251 28.566 28.738 0.131 0.000 0.965 243 Q HN 0.388 nan 8.270 nan 0.000 0.475 244 G N 1.230 110.044 108.800 0.023 0.000 2.408 244 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.217 244 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.217 244 G C 1.458 176.336 174.900 -0.037 0.000 1.150 244 G CA 0.846 45.948 45.100 0.003 0.000 0.776 244 G HN 0.245 nan 8.290 nan 0.000 0.542 245 V N 0.152 120.020 119.914 -0.076 0.000 2.453 245 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 245 V C 2.679 178.710 176.094 -0.105 0.000 1.048 245 V CA 2.049 64.287 62.300 -0.103 0.000 1.049 245 V CB -0.454 31.278 31.823 -0.151 0.000 0.672 245 V HN 0.407 nan 8.190 nan 0.000 0.457 246 Q N 0.292 120.017 119.800 -0.126 0.000 2.123 246 Q HA -0.125 4.215 4.340 -0.001 0.000 0.199 246 Q C 1.384 177.358 176.000 -0.043 0.000 0.966 246 Q CA 1.364 57.111 55.803 -0.093 0.000 0.845 246 Q CB 0.044 28.732 28.738 -0.083 0.000 0.907 246 Q HN 0.584 nan 8.270 nan 0.000 0.439 247 N N 0.232 118.916 118.700 -0.027 0.000 2.313 247 N HA 0.006 4.745 4.740 -0.001 0.000 0.207 247 N C 0.813 176.314 175.510 -0.015 0.000 1.141 247 N CA 0.016 53.059 53.050 -0.012 0.000 0.830 247 N CB 0.233 38.722 38.487 0.004 0.000 1.008 247 N HN 0.231 nan 8.380 nan 0.000 0.481 248 I N 0.935 121.489 120.570 -0.026 0.000 2.194 248 I HA -0.284 3.885 4.170 -0.001 0.000 0.246 248 I C 1.285 177.390 176.117 -0.019 0.000 1.093 248 I CA 1.658 62.943 61.300 -0.026 0.000 1.355 248 I CB 0.007 37.986 38.000 -0.035 0.000 1.046 248 I HN 0.055 nan 8.210 nan 0.000 0.413 249 D N -0.169 120.220 120.400 -0.018 0.000 2.084 249 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 249 D C 2.492 178.786 176.300 -0.011 0.000 0.990 249 D CA 1.908 55.898 54.000 -0.015 0.000 0.826 249 D CB -0.461 40.329 40.800 -0.017 0.000 0.971 249 D HN 0.514 nan 8.370 nan 0.000 0.453 250 S N 0.194 115.889 115.700 -0.009 0.000 2.402 250 S HA -0.088 4.382 4.470 -0.001 0.000 0.229 250 S C 2.289 176.889 174.600 -0.001 0.000 1.021 250 S CA 0.471 58.669 58.200 -0.004 0.000 0.974 250 S CB -0.575 62.624 63.200 -0.001 0.000 0.800 250 S HN 0.228 nan 8.310 nan 0.000 0.484 251 I N 1.529 122.098 120.570 -0.001 0.000 2.142 251 I HA -0.135 4.035 4.170 -0.001 0.000 0.240 251 I C 2.487 178.604 176.117 0.000 0.000 1.078 251 I CA 1.402 62.703 61.300 0.002 0.000 1.343 251 I CB -0.430 37.569 38.000 -0.000 0.000 1.046 251 I HN 0.250 nan 8.210 nan 0.000 0.405 252 I N 1.089 121.656 120.570 -0.005 0.000 2.151 252 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 252 I C 2.560 178.677 176.117 -0.001 0.000 1.080 252 I CA 2.046 63.343 61.300 -0.004 0.000 1.339 252 I CB -0.486 37.508 38.000 -0.009 0.000 1.039 252 I HN 0.401 nan 8.210 nan 0.000 0.409 253 E N 0.284 120.483 120.200 -0.002 0.000 2.347 253 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 253 E C 1.677 178.278 176.600 0.003 0.000 1.008 253 E CA 0.761 57.160 56.400 -0.001 0.000 0.852 253 E CB -0.103 29.594 29.700 -0.006 0.000 0.783 253 E HN 0.478 nan 8.360 nan 0.000 0.505 254 E N 1.246 121.449 120.200 0.005 0.000 2.166 254 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 254 E C 1.129 177.736 176.600 0.012 0.000 0.967 254 E CA 0.707 57.112 56.400 0.009 0.000 0.840 254 E CB 0.319 30.025 29.700 0.010 0.000 0.795 254 E HN 0.309 nan 8.360 nan 0.000 0.470 255 S N 0.821 116.529 115.700 0.013 0.000 2.617 255 S HA 0.107 4.577 4.470 -0.001 0.000 0.259 255 S C 0.613 175.225 174.600 0.020 0.000 1.301 255 S CA -0.417 57.794 58.200 0.018 0.000 0.984 255 S CB 0.932 64.142 63.200 0.017 0.000 0.954 255 S HN -0.080 nan 8.310 nan 0.000 0.572 256 D N 0.175 120.591 120.400 0.028 0.000 2.369 256 D HA 0.340 4.980 4.640 -0.001 0.000 0.211 256 D C 0.777 177.097 176.300 0.032 0.000 1.077 256 D CA 0.646 54.664 54.000 0.030 0.000 0.842 256 D CB 0.507 41.328 40.800 0.035 0.000 0.947 256 D HN 0.795 nan 8.370 nan 0.000 0.509 257 G N 0.275 109.093 108.800 0.029 0.000 2.313 257 G HA2 0.327 4.286 3.960 -0.001 0.000 0.296 257 G HA3 0.327 4.286 3.960 -0.001 0.000 0.296 257 G C -1.981 172.922 174.900 0.005 0.000 1.356 257 G CA -0.715 44.397 45.100 0.020 0.000 0.833 257 G HN -0.062 nan 8.290 nan 0.000 0.552 258 I N 0.577 121.135 120.570 -0.020 0.000 2.647 258 I HA 0.559 4.729 4.170 -0.001 0.000 0.295 258 I C -0.259 175.800 176.117 -0.097 0.000 1.078 258 I CA -0.736 60.535 61.300 -0.048 0.000 1.048 258 I CB 1.971 39.947 38.000 -0.040 0.000 1.239 258 I HN 0.674 nan 8.210 nan 0.000 0.421 259 M N 5.575 125.091 119.600 -0.139 0.000 2.227 259 M HA 0.429 4.908 4.480 -0.001 0.000 0.335 259 M C -1.179 175.035 176.300 -0.144 0.000 1.053 259 M CA -0.762 54.422 55.300 -0.193 0.000 0.973 259 M CB 1.664 34.071 32.600 -0.321 0.000 1.623 259 M HN 0.264 nan 8.290 nan 0.000 0.434 260 V N 5.215 125.057 119.914 -0.120 0.000 2.326 260 V HA 0.199 4.318 4.120 -0.001 0.000 0.249 260 V C 0.677 176.704 176.094 -0.111 0.000 1.114 260 V CA -0.302 61.940 62.300 -0.098 0.000 1.028 260 V CB -0.155 31.627 31.823 -0.069 0.000 1.170 260 V HN 0.877 nan 8.190 nan 0.000 0.494 261 A N 5.700 128.442 122.820 -0.131 0.000 3.037 261 A HA 0.274 4.593 4.320 -0.001 0.000 0.272 261 A C 1.564 179.082 177.584 -0.110 0.000 1.723 261 A CA -0.343 51.609 52.037 -0.141 0.000 1.413 261 A CB -0.477 18.402 19.000 -0.202 0.000 1.112 261 A HN 0.831 nan 8.150 nan 0.000 0.606 262 R N 0.846 121.299 120.500 -0.078 0.000 2.200 262 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 262 R C 2.183 178.457 176.300 -0.043 0.000 1.127 262 R CA 1.224 57.291 56.100 -0.055 0.000 0.989 262 R CB -0.106 30.170 30.300 -0.040 0.000 0.869 262 R HN 0.662 nan 8.270 nan 0.000 0.459 263 G N 1.501 110.278 108.800 -0.039 0.000 2.484 263 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.215 263 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.215 263 G C 0.997 175.891 174.900 -0.010 0.000 1.219 263 G CA 0.911 46.003 45.100 -0.014 0.000 0.791 263 G HN 0.219 nan 8.290 nan 0.000 0.550 264 D N 0.100 120.483 120.400 -0.028 0.000 2.178 264 D HA -0.026 4.613 4.640 -0.001 0.000 0.202 264 D C 2.481 178.776 176.300 -0.008 0.000 0.974 264 D CA 0.229 54.231 54.000 0.004 0.000 0.841 264 D CB 0.054 40.815 40.800 -0.065 0.000 0.953 264 D HN 0.179 nan 8.370 nan 0.000 0.478 265 L N 0.891 122.082 121.223 -0.053 0.000 2.056 265 L HA -0.079 4.261 4.340 -0.001 0.000 0.207 265 L C 2.264 179.114 176.870 -0.034 0.000 1.078 265 L CA 1.358 56.173 54.840 -0.041 0.000 0.749 265 L CB -0.489 41.533 42.059 -0.061 0.000 0.901 265 L HN 0.030 nan 8.230 nan 0.000 0.433 266 G N -1.654 107.124 108.800 -0.037 0.000 2.708 266 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.210 266 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.210 266 G C 1.242 176.107 174.900 -0.059 0.000 1.141 266 G CA 0.714 45.791 45.100 -0.039 0.000 0.788 266 G HN 0.345 nan 8.290 nan 0.000 0.531 267 V N -0.705 119.163 119.914 -0.076 0.000 2.908 267 V HA 0.123 4.242 4.120 -0.001 0.000 0.240 267 V C 2.250 178.219 176.094 -0.210 0.000 1.117 267 V CA 0.934 63.133 62.300 -0.169 0.000 1.133 267 V CB 0.272 32.000 31.823 -0.159 0.000 0.857 267 V HN 0.244 nan 8.190 nan 0.000 0.478 268 E N 1.018 121.159 120.200 -0.097 0.000 2.150 268 E HA -0.008 4.341 4.350 -0.001 0.000 0.193 268 E C 0.769 177.354 176.600 -0.024 0.000 0.985 268 E CA 0.854 57.223 56.400 -0.052 0.000 0.814 268 E CB 0.013 29.742 29.700 0.048 0.000 0.752 268 E HN 0.803 nan 8.360 nan 0.000 0.466 269 I N -3.779 116.782 120.570 -0.015 0.000 2.910 269 I HA 0.556 4.726 4.170 -0.001 0.000 0.310 269 I C -2.442 173.659 176.117 -0.027 0.000 1.043 269 I CA -3.130 58.176 61.300 0.010 0.000 1.053 269 I CB 1.892 39.912 38.000 0.033 0.000 1.242 269 I HN -0.325 nan 8.210 nan 0.000 0.452 270 P HA 0.037 nan 4.420 nan 0.000 0.265 270 P C 0.271 177.556 177.300 -0.024 0.000 1.187 270 P CA 0.155 63.242 63.100 -0.022 0.000 0.766 270 P CB 0.879 32.575 31.700 -0.008 0.000 0.820 271 A N 4.032 126.835 122.820 -0.027 0.000 1.972 271 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 271 A C 1.804 179.377 177.584 -0.018 0.000 1.169 271 A CA 1.409 53.431 52.037 -0.024 0.000 0.635 271 A CB -0.854 18.133 19.000 -0.023 0.000 0.810 271 A HN 0.663 nan 8.150 nan 0.000 0.446 272 E N 0.332 120.524 120.200 -0.014 0.000 2.274 272 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 272 E C 1.029 177.622 176.600 -0.012 0.000 0.996 272 E CA 0.890 57.283 56.400 -0.011 0.000 0.840 272 E CB -0.323 29.372 29.700 -0.009 0.000 0.772 272 E HN 0.472 nan 8.360 nan 0.000 0.491 273 K N 1.020 121.412 120.400 -0.013 0.000 2.432 273 K HA 0.065 4.385 4.320 -0.001 0.000 0.196 273 K C 2.104 178.692 176.600 -0.020 0.000 1.038 273 K CA 0.474 56.752 56.287 -0.015 0.000 0.986 273 K CB 0.129 32.622 32.500 -0.011 0.000 0.782 273 K HN 0.072 nan 8.250 nan 0.000 0.485 274 V N 1.091 120.992 119.914 -0.021 0.000 2.626 274 V HA -0.169 3.950 4.120 -0.001 0.000 0.252 274 V C 2.375 178.457 176.094 -0.021 0.000 1.067 274 V CA 1.088 63.373 62.300 -0.025 0.000 1.081 274 V CB -0.467 31.340 31.823 -0.025 0.000 0.686 274 V HN -0.039 nan 8.190 nan 0.000 0.468 275 V N -0.135 119.770 119.914 -0.015 0.000 2.295 275 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 275 V C 2.413 178.499 176.094 -0.013 0.000 1.049 275 V CA 1.915 64.209 62.300 -0.010 0.000 1.024 275 V CB -0.536 31.283 31.823 -0.006 0.000 0.648 275 V HN 0.420 nan 8.190 nan 0.000 0.447 276 V N 0.438 120.342 119.914 -0.017 0.000 2.307 276 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 276 V C 2.769 178.847 176.094 -0.026 0.000 1.045 276 V CA 1.852 64.139 62.300 -0.021 0.000 1.024 276 V CB -1.239 30.572 31.823 -0.021 0.000 0.651 276 V HN 0.534 nan 8.190 nan 0.000 0.449 277 A N -0.707 122.095 122.820 -0.030 0.000 1.917 277 A HA -0.345 3.974 4.320 -0.001 0.000 0.219 277 A C 2.269 179.833 177.584 -0.033 0.000 1.182 277 A CA 2.373 54.387 52.037 -0.038 0.000 0.633 277 A CB -0.574 18.400 19.000 -0.044 0.000 0.819 277 A HN 0.614 nan 8.150 nan 0.000 0.448 278 Q N -0.424 119.360 119.800 -0.027 0.000 2.046 278 Q HA -0.189 4.151 4.340 -0.001 0.000 0.200 278 Q C 2.047 178.040 176.000 -0.013 0.000 0.975 278 Q CA 1.767 57.558 55.803 -0.021 0.000 0.836 278 Q CB -0.125 28.604 28.738 -0.015 0.000 0.896 278 Q HN 0.688 nan 8.270 nan 0.000 0.428 279 K N 0.100 120.493 120.400 -0.012 0.000 2.063 279 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 279 K C 2.079 178.667 176.600 -0.019 0.000 1.048 279 K CA 1.515 57.794 56.287 -0.012 0.000 0.928 279 K CB -0.131 32.360 32.500 -0.016 0.000 0.713 279 K HN 0.275 nan 8.250 nan 0.000 0.442 280 I N 1.101 121.656 120.570 -0.025 0.000 2.133 280 I HA -0.295 3.874 4.170 -0.001 0.000 0.238 280 I C 2.223 178.325 176.117 -0.025 0.000 1.074 280 I CA 1.246 62.529 61.300 -0.028 0.000 1.342 280 I CB -0.333 37.647 38.000 -0.033 0.000 1.053 280 I HN 0.107 nan 8.210 nan 0.000 0.404 281 L N 0.351 121.558 121.223 -0.026 0.000 2.046 281 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 281 L C 2.580 179.441 176.870 -0.014 0.000 1.077 281 L CA 1.532 56.356 54.840 -0.026 0.000 0.747 281 L CB -0.637 41.401 42.059 -0.035 0.000 0.896 281 L HN 0.248 nan 8.230 nan 0.000 0.432 282 I N -0.405 120.162 120.570 -0.006 0.000 2.113 282 I HA -0.293 3.876 4.170 -0.001 0.000 0.238 282 I C 2.743 178.876 176.117 0.027 0.000 1.070 282 I CA 1.377 62.687 61.300 0.016 0.000 1.332 282 I CB -0.269 37.749 38.000 0.031 0.000 1.044 282 I HN 0.165 nan 8.210 nan 0.000 0.402 283 S N 0.429 116.136 115.700 0.011 0.000 2.359 283 S HA -0.217 4.253 4.470 -0.001 0.000 0.224 283 S C 1.961 176.560 174.600 -0.001 0.000 1.035 283 S CA 1.360 59.560 58.200 -0.000 0.000 1.018 283 S CB -0.248 62.930 63.200 -0.037 0.000 0.876 283 S HN 0.317 nan 8.310 nan 0.000 0.448 284 K N 0.150 120.544 120.400 -0.010 0.000 2.074 284 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 284 K C 2.375 178.972 176.600 -0.005 0.000 1.048 284 K CA 1.565 57.845 56.287 -0.012 0.000 0.926 284 K CB -0.426 32.063 32.500 -0.017 0.000 0.713 284 K HN 0.379 nan 8.250 nan 0.000 0.444 285 C N 0.688 119.988 119.300 0.001 0.000 2.446 285 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 285 C C 2.238 177.234 174.990 0.011 0.000 1.275 285 C CA 0.653 59.673 59.018 0.003 0.000 1.727 285 C CB -1.237 26.505 27.740 0.003 0.000 2.010 285 C HN 0.550 nan 8.230 nan 0.000 0.486 286 N N 0.596 119.317 118.700 0.036 0.000 2.104 286 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 286 N C 1.546 177.064 175.510 0.013 0.000 1.024 286 N CA 1.397 54.484 53.050 0.062 0.000 0.853 286 N CB -0.134 38.460 38.487 0.178 0.000 1.008 286 N HN 0.319 nan 8.380 nan 0.000 0.424 287 V N 1.168 121.083 119.914 0.002 0.000 2.427 287 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 287 V C 2.240 178.316 176.094 -0.030 0.000 1.051 287 V CA 1.786 64.073 62.300 -0.022 0.000 1.048 287 V CB -0.670 31.144 31.823 -0.016 0.000 0.666 287 V HN 0.353 nan 8.190 nan 0.000 0.456 288 A N -0.467 122.343 122.820 -0.017 0.000 2.066 288 A HA 0.299 4.619 4.320 -0.001 0.000 0.218 288 A C 1.948 179.521 177.584 -0.017 0.000 1.157 288 A CA 1.131 53.161 52.037 -0.012 0.000 0.670 288 A CB -0.595 18.401 19.000 -0.007 0.000 0.804 288 A HN 1.327 nan 8.150 nan 0.000 0.453 289 G N -0.710 108.070 108.800 -0.032 0.000 2.212 289 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.255 289 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.255 289 G C -0.119 174.775 174.900 -0.010 0.000 1.062 289 G CA 0.532 45.611 45.100 -0.036 0.000 0.815 289 G HN 0.589 nan 8.290 nan 0.000 0.497 290 K N 0.695 121.092 120.400 -0.004 0.000 2.324 290 K HA 0.501 4.820 4.320 -0.001 0.000 0.253 290 K C -2.390 174.213 176.600 0.005 0.000 0.932 290 K CA -2.232 54.058 56.287 0.005 0.000 0.799 290 K CB 2.686 35.189 32.500 0.006 0.000 1.154 290 K HN -0.002 nan 8.250 nan 0.000 0.425 291 P HA -0.077 nan 4.420 nan 0.000 0.265 291 P C -0.822 176.478 177.300 -0.000 0.000 1.187 291 P CA -0.138 62.968 63.100 0.011 0.000 0.766 291 P CB 0.748 32.464 31.700 0.027 0.000 0.820 292 V N 4.888 124.797 119.914 -0.008 0.000 2.709 292 V HA 0.506 4.626 4.120 -0.001 0.000 0.308 292 V C -0.640 175.430 176.094 -0.040 0.000 1.062 292 V CA -1.002 61.283 62.300 -0.025 0.000 0.901 292 V CB 1.633 33.450 31.823 -0.011 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.391 126.913 120.570 -0.080 0.000 2.406 293 I HA 0.441 4.610 4.170 -0.001 0.000 0.290 293 I C -0.159 175.901 176.117 -0.095 0.000 0.999 293 I CA -0.358 60.880 61.300 -0.103 0.000 1.124 293 I CB 1.602 39.483 38.000 -0.199 0.000 1.289 293 I HN 0.649 nan 8.210 nan 0.000 0.441 294 C N 6.531 125.792 119.300 -0.066 0.000 2.347 294 C HA 0.871 5.330 4.460 -0.001 0.000 0.353 294 C C 0.483 175.434 174.990 -0.064 0.000 1.273 294 C CA -0.067 58.917 59.018 -0.057 0.000 1.861 294 C CB -0.640 27.081 27.740 -0.032 0.000 2.420 294 C HN 0.885 nan 8.230 nan 0.000 0.542 295 A N 4.361 127.139 122.820 -0.071 0.000 2.479 295 A HA 0.919 5.238 4.320 -0.001 0.000 0.296 295 A C -0.053 177.504 177.584 -0.044 0.000 1.121 295 A CA -0.114 51.882 52.037 -0.068 0.000 0.743 295 A CB 0.837 19.773 19.000 -0.107 0.000 1.323 295 A HN 1.504 nan 8.150 nan 0.000 0.415 296 T N 1.064 115.601 114.554 -0.028 0.000 0.609 296 T HA -0.108 4.241 4.350 -0.001 0.000 0.766 296 T C 0.092 174.789 174.700 -0.005 0.000 0.991 296 T CA 1.055 63.148 62.100 -0.012 0.000 4.041 296 T CB -1.361 67.497 68.868 -0.016 0.000 2.283 296 T HN 1.508 nan 8.240 nan 0.000 0.395 297 Q N -0.129 119.673 119.800 0.004 0.000 2.489 297 Q HA -0.238 4.102 4.340 -0.001 0.000 0.259 297 Q C 1.411 177.413 176.000 0.004 0.000 0.934 297 Q CA 1.378 57.187 55.803 0.010 0.000 1.131 297 Q CB -1.107 27.641 28.738 0.016 0.000 1.472 297 Q HN 0.839 nan 8.270 nan 0.000 0.560 298 M N -0.577 119.021 119.600 -0.003 0.000 2.200 298 M HA -0.053 4.426 4.480 -0.001 0.000 0.265 298 M C 1.011 177.305 176.300 -0.010 0.000 1.066 298 M CA 1.388 56.684 55.300 -0.006 0.000 1.127 298 M CB 0.307 32.902 32.600 -0.008 0.000 1.379 298 M HN 0.246 nan 8.290 nan 0.000 0.420 299 L N -0.621 120.594 121.223 -0.014 0.000 3.193 299 L HA 0.160 4.499 4.340 -0.001 0.000 0.305 299 L C 1.159 178.011 176.870 -0.029 0.000 1.299 299 L CA -0.332 54.489 54.840 -0.031 0.000 0.904 299 L CB 0.345 42.382 42.059 -0.037 0.000 1.331 299 L HN 0.056 nan 8.230 nan 0.000 0.588 300 E N 1.360 121.557 120.200 -0.004 0.000 2.086 300 E HA -0.286 4.063 4.350 -0.001 0.000 0.200 300 E C 2.150 178.768 176.600 0.031 0.000 1.012 300 E CA 2.324 58.733 56.400 0.016 0.000 0.812 300 E CB 0.148 29.888 29.700 0.066 0.000 0.743 300 E HN 0.507 nan 8.360 nan 0.000 0.453 301 S N -0.647 115.108 115.700 0.093 0.000 2.474 301 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 301 S C 1.829 176.494 174.600 0.108 0.000 0.997 301 S CA 1.000 59.325 58.200 0.208 0.000 0.949 301 S CB -0.236 63.041 63.200 0.128 0.000 0.766 301 S HN 0.308 nan 8.310 nan 0.000 0.517 302 M N 1.452 121.034 119.600 -0.030 0.000 2.618 302 M HA 0.030 4.509 4.480 -0.001 0.000 0.240 302 M C 1.370 177.636 176.300 -0.057 0.000 1.123 302 M CA 0.606 55.878 55.300 -0.048 0.000 1.060 302 M CB -0.627 31.923 32.600 -0.084 0.000 1.535 302 M HN 0.394 nan 8.290 nan 0.000 0.507 303 T N -0.308 114.066 114.554 -0.300 0.000 2.915 303 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 303 T C 0.933 175.320 174.700 -0.522 0.000 1.071 303 T CA 1.370 63.139 62.100 -0.551 0.000 1.132 303 T CB -0.152 68.113 68.868 -1.005 0.000 0.878 303 T HN 0.496 nan 8.240 nan 0.000 0.479 304 Y N 0.214 120.590 120.300 0.126 0.000 2.589 304 Y HA 0.401 4.950 4.550 -0.001 0.000 0.271 304 Y C 0.842 176.895 175.900 0.256 0.000 1.107 304 Y CA -0.992 57.194 58.100 0.143 0.000 1.273 304 Y CB 0.033 38.535 38.460 0.070 0.000 1.266 304 Y HN 0.073 nan 8.280 nan 0.000 0.504 305 N N 2.659 121.528 118.700 0.283 0.000 2.384 305 N HA 0.209 4.948 4.740 -0.001 0.000 0.301 305 N C -2.263 173.040 175.510 -0.345 0.000 1.133 305 N CA -1.948 51.138 53.050 0.059 0.000 0.853 305 N CB 1.659 40.157 38.487 0.020 0.000 1.241 305 N HN -0.191 nan 8.380 nan 0.000 0.502 306 P HA -0.044 nan 4.420 nan 0.000 0.230 306 P C -0.478 176.598 177.300 -0.372 0.000 1.158 306 P CA 1.079 63.673 63.100 -0.843 0.000 0.769 306 P CB 0.512 31.826 31.700 -0.644 0.000 0.807 307 R N 0.103 120.422 120.500 -0.301 0.000 2.673 307 R HA 0.453 4.793 4.340 -0.001 0.000 0.281 307 R C -2.582 173.522 176.300 -0.327 0.000 0.991 307 R CA -2.145 53.746 56.100 -0.347 0.000 0.896 307 R CB 2.064 32.253 30.300 -0.185 0.000 1.201 307 R HN -0.029 nan 8.270 nan 0.000 0.457 308 P HA 0.059 nan 4.420 nan 0.000 0.276 308 P C -0.398 176.804 177.300 -0.163 0.000 1.261 308 P CA -0.386 62.544 63.100 -0.283 0.000 0.800 308 P CB 0.632 32.125 31.700 -0.345 0.000 1.066 309 T N -1.277 113.222 114.554 -0.093 0.000 2.828 309 T HA 0.213 4.562 4.350 -0.001 0.000 0.290 309 T C 1.461 176.133 174.700 -0.045 0.000 1.019 309 T CA -0.678 61.390 62.100 -0.053 0.000 1.031 309 T CB 0.487 69.340 68.868 -0.026 0.000 1.001 309 T HN 0.177 nan 8.240 nan 0.000 0.531 310 R N 1.050 121.535 120.500 -0.026 0.000 2.120 310 R HA -0.004 4.335 4.340 -0.001 0.000 0.234 310 R C 2.609 178.908 176.300 -0.003 0.000 1.123 310 R CA 1.480 57.573 56.100 -0.011 0.000 0.975 310 R CB -1.793 28.505 30.300 -0.004 0.000 0.866 310 R HN 0.863 nan 8.270 nan 0.000 0.446 311 A N 1.162 123.979 122.820 -0.005 0.000 1.930 311 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 311 A C 2.024 179.608 177.584 -0.000 0.000 1.175 311 A CA 1.275 53.313 52.037 0.002 0.000 0.627 311 A CB -0.252 18.748 19.000 0.001 0.000 0.815 311 A HN 0.348 nan 8.150 nan 0.000 0.443 312 E N -0.424 119.768 120.200 -0.013 0.000 2.107 312 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 312 E C 1.950 178.541 176.600 -0.016 0.000 0.982 312 E CA 1.090 57.478 56.400 -0.020 0.000 0.809 312 E CB -0.167 29.509 29.700 -0.041 0.000 0.756 312 E HN 0.396 nan 8.360 nan 0.000 0.459 313 V N 1.011 120.916 119.914 -0.015 0.000 2.343 313 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 313 V C 2.471 178.579 176.094 0.022 0.000 1.051 313 V CA 1.958 64.264 62.300 0.010 0.000 1.036 313 V CB -0.599 31.238 31.823 0.023 0.000 0.654 313 V HN 0.317 nan 8.190 nan 0.000 0.451 314 S N 0.189 115.906 115.700 0.028 0.000 2.368 314 S HA -0.290 4.180 4.470 -0.001 0.000 0.225 314 S C 1.876 176.504 174.600 0.047 0.000 1.030 314 S CA 2.148 60.378 58.200 0.051 0.000 0.999 314 S CB -0.505 62.723 63.200 0.047 0.000 0.844 314 S HN 0.670 nan 8.310 nan 0.000 0.459 315 D N 0.374 120.789 120.400 0.025 0.000 2.097 315 D HA -0.089 4.551 4.640 -0.001 0.000 0.195 315 D C 1.894 178.197 176.300 0.005 0.000 0.989 315 D CA 1.562 55.572 54.000 0.018 0.000 0.827 315 D CB -0.318 40.486 40.800 0.007 0.000 0.966 315 D HN 0.333 nan 8.370 nan 0.000 0.456 316 V N 0.655 120.564 119.914 -0.008 0.000 2.358 316 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 316 V C 2.565 178.612 176.094 -0.078 0.000 1.047 316 V CA 1.712 63.995 62.300 -0.029 0.000 1.035 316 V CB -0.950 30.863 31.823 -0.017 0.000 0.658 316 V HN 0.328 nan 8.190 nan 0.000 0.452 317 A N 0.341 123.108 122.820 -0.088 0.000 1.902 317 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 317 A C 2.078 179.469 177.584 -0.322 0.000 1.181 317 A CA 1.978 53.869 52.037 -0.243 0.000 0.623 317 A CB -0.619 18.323 19.000 -0.096 0.000 0.818 317 A HN 0.591 nan 8.150 nan 0.000 0.443 318 N N 0.123 118.829 118.700 0.011 0.000 2.331 318 N HA -0.031 4.708 4.740 -0.001 0.000 0.180 318 N C 1.854 177.419 175.510 0.091 0.000 1.019 318 N CA 1.134 54.298 53.050 0.189 0.000 0.881 318 N CB -0.321 38.284 38.487 0.197 0.000 0.972 318 N HN 0.480 nan 8.380 nan 0.000 0.435 319 A N 0.826 123.651 122.820 0.007 0.000 1.933 319 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 319 A C 2.485 180.067 177.584 -0.003 0.000 1.175 319 A CA 1.115 53.155 52.037 0.005 0.000 0.628 319 A CB -0.606 18.385 19.000 -0.015 0.000 0.814 319 A HN 0.081 nan 8.150 nan 0.000 0.444 320 V N -0.987 118.869 119.914 -0.097 0.000 2.270 320 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 320 V C 2.308 178.403 176.094 0.003 0.000 1.043 320 V CA 2.004 64.231 62.300 -0.122 0.000 1.014 320 V CB -1.094 30.560 31.823 -0.282 0.000 0.645 320 V HN 0.535 nan 8.190 nan 0.000 0.447 321 F N 1.105 121.110 119.950 0.091 0.000 2.154 321 F HA -0.176 4.350 4.527 -0.001 0.000 0.301 321 F C 2.238 178.100 175.800 0.103 0.000 1.087 321 F CA 1.492 59.553 58.000 0.102 0.000 1.274 321 F CB -1.428 37.609 39.000 0.061 0.000 1.009 321 F HN 0.250 nan 8.300 nan 0.000 0.485 322 N N -0.829 118.018 118.700 0.245 0.000 2.166 322 N HA -0.041 4.699 4.740 -0.001 0.000 0.186 322 N C 1.404 177.025 175.510 0.186 0.000 1.019 322 N CA 0.978 54.117 53.050 0.149 0.000 0.856 322 N CB -0.263 38.281 38.487 0.093 0.000 0.993 322 N HN 0.396 nan 8.380 nan 0.000 0.426 323 G N -0.217 108.733 108.800 0.250 0.000 2.145 323 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.145 323 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.145 323 G C -0.099 174.904 174.900 0.171 0.000 1.017 323 G CA -0.127 45.195 45.100 0.368 0.000 0.682 323 G HN 0.488 nan 8.290 nan 0.000 0.504 324 A N -0.092 122.782 122.820 0.089 0.000 2.462 324 A HA 0.553 4.872 4.320 -0.001 0.000 0.243 324 A C 1.113 178.704 177.584 0.012 0.000 1.076 324 A CA 1.116 53.173 52.037 0.034 0.000 0.773 324 A CB 0.284 19.290 19.000 0.010 0.000 1.010 324 A HN 0.255 nan 8.150 nan 0.000 0.493 325 D N 0.130 120.531 120.400 0.002 0.000 2.103 325 D HA 0.022 4.661 4.640 -0.001 0.000 0.199 325 D C 0.092 176.392 176.300 -0.001 0.000 0.978 325 D CA 1.459 55.456 54.000 -0.004 0.000 0.829 325 D CB 0.025 40.825 40.800 0.001 0.000 0.981 325 D HN 0.555 nan 8.370 nan 0.000 0.464 326 C N 0.002 119.299 119.300 -0.006 0.000 2.634 326 C HA 0.712 5.171 4.460 -0.001 0.000 0.313 326 C C -0.398 174.582 174.990 -0.017 0.000 1.198 326 C CA -1.177 57.839 59.018 -0.004 0.000 1.605 326 C CB 1.564 29.305 27.740 0.002 0.000 2.196 326 C HN 0.120 nan 8.230 nan 0.000 0.486 327 V N 0.872 120.780 119.914 -0.009 0.000 2.555 327 V HA 0.732 4.852 4.120 -0.001 0.000 0.302 327 V C -0.593 175.499 176.094 -0.003 0.000 1.038 327 V CA -0.593 61.699 62.300 -0.014 0.000 0.887 327 V CB 1.610 33.425 31.823 -0.014 0.000 0.991 327 V HN 0.990 nan 8.190 nan 0.000 0.434 328 M N 4.547 124.140 119.600 -0.012 0.000 2.528 328 M HA 0.708 5.188 4.480 -0.001 0.000 0.321 328 M C -1.896 174.410 176.300 0.010 0.000 1.153 328 M CA -0.770 54.532 55.300 0.002 0.000 0.951 328 M CB 2.104 34.689 32.600 -0.025 0.000 1.705 328 M HN 0.753 nan 8.290 nan 0.000 0.451 329 L N 2.563 123.803 121.223 0.028 0.000 2.341 329 L HA 0.499 4.838 4.340 -0.001 0.000 0.278 329 L C -0.033 176.857 176.870 0.034 0.000 1.005 329 L CA -0.320 54.535 54.840 0.024 0.000 0.818 329 L CB 2.092 44.166 42.059 0.026 0.000 1.259 329 L HN 0.801 nan 8.230 nan 0.000 0.418 330 S N 1.244 116.959 115.700 0.024 0.000 2.967 330 S HA 0.135 4.605 4.470 -0.001 0.000 0.167 330 S C 1.588 176.196 174.600 0.014 0.000 0.696 330 S CA 0.420 58.641 58.200 0.035 0.000 0.874 330 S CB -0.187 63.036 63.200 0.039 0.000 0.718 330 S HN 0.875 nan 8.310 nan 0.000 0.634 331 G N 1.007 109.805 108.800 -0.003 0.000 2.535 331 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.218 331 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.218 331 G C 0.937 175.792 174.900 -0.075 0.000 1.122 331 G CA 0.715 45.793 45.100 -0.036 0.000 0.769 331 G HN 0.494 nan 8.290 nan 0.000 0.549 332 E N 0.024 120.187 120.200 -0.062 0.000 2.150 332 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 332 E C 2.720 179.298 176.600 -0.037 0.000 0.985 332 E CA 1.642 57.999 56.400 -0.071 0.000 0.814 332 E CB -0.042 29.634 29.700 -0.041 0.000 0.752 332 E HN 0.559 nan 8.360 nan 0.000 0.466 333 T N -2.817 111.731 114.554 -0.011 0.000 3.000 333 T HA 0.361 4.710 4.350 -0.001 0.000 0.248 333 T C 1.976 176.679 174.700 0.006 0.000 1.034 333 T CA 0.233 62.337 62.100 0.007 0.000 1.060 333 T CB 0.166 69.051 68.868 0.029 0.000 0.983 333 T HN 0.110 nan 8.240 nan 0.000 0.482 334 A N 3.263 126.085 122.820 0.003 0.000 1.898 334 A HA 0.078 4.397 4.320 -0.001 0.000 0.216 334 A C 1.955 179.529 177.584 -0.017 0.000 1.181 334 A CA 1.424 53.465 52.037 0.007 0.000 0.620 334 A CB -0.328 18.674 19.000 0.003 0.000 0.819 334 A HN 0.733 nan 8.150 nan 0.000 0.442 335 K N -1.521 118.852 120.400 -0.045 0.000 2.761 335 K HA 0.357 4.677 4.320 -0.001 0.000 0.196 335 K C 0.393 176.942 176.600 -0.085 0.000 1.134 335 K CA 0.097 56.349 56.287 -0.058 0.000 1.082 335 K CB 0.007 32.470 32.500 -0.062 0.000 0.768 335 K HN 0.239 nan 8.250 nan 0.000 0.475 336 G N 1.043 109.786 108.800 -0.094 0.000 2.528 336 G HA2 0.187 4.147 3.960 -0.001 0.000 0.289 336 G HA3 0.187 4.147 3.960 -0.001 0.000 0.289 336 G C 0.004 174.824 174.900 -0.134 0.000 1.192 336 G CA -0.724 44.298 45.100 -0.130 0.000 0.921 336 G HN 0.141 nan 8.290 nan 0.000 0.512 337 K N -0.737 119.546 120.400 -0.196 0.000 2.367 337 K HA 0.092 4.412 4.320 -0.001 0.000 0.194 337 K C -0.557 175.653 176.600 -0.650 0.000 1.027 337 K CA 0.491 56.530 56.287 -0.412 0.000 1.075 337 K CB 0.490 32.680 32.500 -0.516 0.000 0.845 337 K HN 0.532 nan 8.250 nan 0.000 0.529 338 Y N 0.430 120.715 120.300 -0.025 0.000 2.473 338 Y HA 0.183 4.732 4.550 -0.001 0.000 0.345 338 Y C -1.956 173.944 175.900 -0.000 0.000 0.932 338 Y CA -2.180 55.918 58.100 -0.003 0.000 1.124 338 Y CB 0.739 39.203 38.460 0.007 0.000 1.162 338 Y HN -0.024 nan 8.280 nan 0.000 0.629 339 P HA -0.140 nan 4.420 nan 0.000 0.216 339 P C 0.736 178.080 177.300 0.073 0.000 1.153 339 P CA 1.578 64.711 63.100 0.055 0.000 0.848 339 P CB 0.641 32.354 31.700 0.022 0.000 0.787 340 N N 0.182 118.931 118.700 0.082 0.000 2.135 340 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 340 N C 1.744 177.312 175.510 0.098 0.000 1.027 340 N CA 1.127 54.223 53.050 0.077 0.000 0.849 340 N CB -0.828 37.698 38.487 0.065 0.000 1.002 340 N HN 0.152 nan 8.380 nan 0.000 0.425 341 E N 0.536 120.821 120.200 0.141 0.000 2.118 341 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 341 E C 1.937 178.657 176.600 0.199 0.000 0.992 341 E CA 0.412 56.911 56.400 0.165 0.000 0.804 341 E CB -0.441 29.367 29.700 0.181 0.000 0.741 341 E HN 0.081 nan 8.360 nan 0.000 0.458 342 V N -0.117 119.890 119.914 0.156 0.000 2.307 342 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 342 V C 1.952 178.118 176.094 0.121 0.000 1.045 342 V CA 1.457 63.831 62.300 0.124 0.000 1.024 342 V CB -0.060 31.805 31.823 0.069 0.000 0.651 342 V HN 0.157 nan 8.190 nan 0.000 0.449 343 V N -0.220 119.749 119.914 0.092 0.000 2.515 343 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 343 V C 2.418 178.553 176.094 0.067 0.000 1.058 343 V CA 2.195 64.538 62.300 0.071 0.000 1.064 343 V CB -0.805 31.051 31.823 0.056 0.000 0.675 343 V HN 0.594 nan 8.190 nan 0.000 0.461 344 Q N -1.276 118.566 119.800 0.070 0.000 2.079 344 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 344 Q C 2.200 178.198 176.000 -0.003 0.000 0.974 344 Q CA 1.953 57.768 55.803 0.020 0.000 0.840 344 Q CB -0.230 28.505 28.738 -0.004 0.000 0.898 344 Q HN 0.688 nan 8.270 nan 0.000 0.430 345 Y N 0.264 120.560 120.300 -0.006 0.000 2.145 345 Y HA -0.261 4.288 4.550 -0.001 0.000 0.286 345 Y C 2.383 178.273 175.900 -0.016 0.000 1.145 345 Y CA 1.709 59.801 58.100 -0.014 0.000 1.148 345 Y CB -0.146 38.302 38.460 -0.019 0.000 0.981 345 Y HN 0.130 nan 8.280 nan 0.000 0.507 346 M N -0.503 119.191 119.600 0.158 0.000 2.082 346 M HA -0.274 4.205 4.480 -0.001 0.000 0.258 346 M C 2.308 178.630 176.300 0.036 0.000 1.069 346 M CA 2.232 57.579 55.300 0.079 0.000 1.102 346 M CB -0.269 32.365 32.600 0.056 0.000 1.336 346 M HN 0.251 nan 8.290 nan 0.000 0.404 347 A N -0.006 122.829 122.820 0.026 0.000 1.908 347 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 347 A C 2.199 179.771 177.584 -0.020 0.000 1.181 347 A CA 2.031 54.069 52.037 0.002 0.000 0.627 347 A CB -0.818 18.185 19.000 0.005 0.000 0.818 347 A HN 0.631 nan 8.150 nan 0.000 0.445 348 R N -0.531 119.950 120.500 -0.032 0.000 2.115 348 R HA -0.018 4.321 4.340 -0.001 0.000 0.230 348 R C 1.802 178.082 176.300 -0.034 0.000 1.111 348 R CA 1.467 57.532 56.100 -0.059 0.000 0.976 348 R CB -0.295 29.925 30.300 -0.134 0.000 0.870 348 R HN 0.600 nan 8.270 nan 0.000 0.445 349 I N -0.621 119.948 120.570 -0.002 0.000 2.333 349 I HA -0.254 3.916 4.170 -0.001 0.000 0.246 349 I C 2.366 178.447 176.117 -0.061 0.000 1.106 349 I CA 0.457 61.753 61.300 -0.007 0.000 1.411 349 I CB -0.242 37.776 38.000 0.030 0.000 1.082 349 I HN 0.221 nan 8.210 nan 0.000 0.420 350 C N 0.705 119.970 119.300 -0.059 0.000 2.413 350 C HA -0.182 4.278 4.460 -0.001 0.000 0.276 350 C C 2.778 177.709 174.990 -0.099 0.000 1.236 350 C CA 0.833 59.798 59.018 -0.088 0.000 1.735 350 C CB -0.901 26.806 27.740 -0.055 0.000 2.031 350 C HN 0.474 nan 8.230 nan 0.000 0.474 351 L N 0.411 121.588 121.223 -0.076 0.000 2.083 351 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 351 L C 2.634 179.459 176.870 -0.076 0.000 1.083 351 L CA 1.802 56.591 54.840 -0.086 0.000 0.752 351 L CB -0.505 41.513 42.059 -0.069 0.000 0.899 351 L HN 0.369 nan 8.230 nan 0.000 0.433 352 E N -0.182 119.983 120.200 -0.059 0.000 2.106 352 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 352 E C 2.034 178.621 176.600 -0.022 0.000 0.984 352 E CA 1.340 57.722 56.400 -0.031 0.000 0.806 352 E CB -0.037 29.653 29.700 -0.018 0.000 0.750 352 E HN 0.459 nan 8.360 nan 0.000 0.458 353 A N 0.433 123.184 122.820 -0.115 0.000 1.930 353 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 353 A C 2.180 179.693 177.584 -0.117 0.000 1.175 353 A CA 1.657 53.525 52.037 -0.282 0.000 0.627 353 A CB -0.631 17.965 19.000 -0.672 0.000 0.815 353 A HN 0.380 nan 8.150 nan 0.000 0.443 354 Q N -0.078 119.665 119.800 -0.095 0.000 2.096 354 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 354 Q C 2.214 178.241 176.000 0.046 0.000 0.982 354 Q CA 1.894 57.679 55.803 -0.030 0.000 0.850 354 Q CB -0.192 28.483 28.738 -0.105 0.000 0.901 354 Q HN 0.595 nan 8.270 nan 0.000 0.422 355 S N 0.059 115.779 115.700 0.034 0.000 2.374 355 S HA -0.204 4.265 4.470 -0.001 0.000 0.227 355 S C 1.760 176.456 174.600 0.161 0.000 1.037 355 S CA 1.347 59.590 58.200 0.071 0.000 1.024 355 S CB -0.264 62.965 63.200 0.048 0.000 0.861 355 S HN 0.590 nan 8.310 nan 0.000 0.456 356 A N 0.003 122.971 122.820 0.246 0.000 2.178 356 A HA 0.339 4.658 4.320 -0.001 0.000 0.211 356 A C 0.699 178.566 177.584 0.472 0.000 1.157 356 A CA -0.159 52.083 52.037 0.341 0.000 0.780 356 A CB -0.168 19.044 19.000 0.353 0.000 0.828 356 A HN 0.380 nan 8.150 nan 0.000 0.476 357 L N 0.879 122.369 121.223 0.444 0.000 2.455 357 L HA 0.200 4.539 4.340 -0.001 0.000 0.272 357 L C -0.005 177.033 176.870 0.280 0.000 1.174 357 L CA 0.004 55.085 54.840 0.402 0.000 0.869 357 L CB 0.182 42.435 42.059 0.323 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.115 121.913 118.700 0.164 0.000 2.767 358 N HA 0.091 4.831 4.740 -0.001 0.000 0.238 358 N C 0.445 176.089 175.510 0.225 0.000 1.083 358 N CA -0.110 52.976 53.050 0.060 0.000 0.964 358 N CB 0.487 38.746 38.487 -0.380 0.000 1.252 358 N HN 0.676 nan 8.380 nan 0.000 0.512 359 E N 0.758 121.138 120.200 0.302 0.000 2.268 359 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 359 E C 0.827 177.668 176.600 0.401 0.000 0.995 359 E CA 0.867 57.485 56.400 0.363 0.000 0.836 359 E CB -0.096 29.803 29.700 0.332 0.000 0.763 359 E HN 0.590 nan 8.360 nan 0.000 0.491 360 Y N 0.572 120.952 120.300 0.133 0.000 2.163 360 Y HA -0.196 4.354 4.550 -0.001 0.000 0.288 360 Y C 2.036 177.933 175.900 -0.006 0.000 1.136 360 Y CA 1.048 59.040 58.100 -0.180 0.000 1.147 360 Y CB -0.325 37.966 38.460 -0.282 0.000 0.987 360 Y HN -0.135 nan 8.280 nan 0.000 0.509 361 V N -0.092 119.817 119.914 -0.009 0.000 2.343 361 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 361 V C 2.240 178.304 176.094 -0.049 0.000 1.051 361 V CA 2.104 64.337 62.300 -0.111 0.000 1.036 361 V CB -1.011 30.765 31.823 -0.078 0.000 0.654 361 V HN 0.480 nan 8.190 nan 0.000 0.451 362 F N -0.102 119.826 119.950 -0.036 0.000 2.065 362 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 362 F C 2.239 178.064 175.800 0.040 0.000 1.112 362 F CA 2.431 60.441 58.000 0.016 0.000 1.212 362 F CB -0.314 38.736 39.000 0.085 0.000 0.975 362 F HN 0.257 nan 8.300 nan 0.000 0.476 363 F N 1.467 121.540 119.950 0.204 0.000 2.095 363 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 363 F C 2.217 178.028 175.800 0.018 0.000 1.104 363 F CA 1.967 60.044 58.000 0.129 0.000 1.232 363 F CB -1.096 37.948 39.000 0.073 0.000 0.987 363 F HN -0.073 nan 8.300 nan 0.000 0.475 364 N N 0.278 118.651 118.700 -0.546 0.000 2.120 364 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 364 N C 2.078 177.385 175.510 -0.338 0.000 1.024 364 N CA 1.625 54.296 53.050 -0.633 0.000 0.852 364 N CB -0.627 37.512 38.487 -0.580 0.000 1.003 364 N HN 0.297 nan 8.380 nan 0.000 0.424 365 S N 1.291 116.862 115.700 -0.215 0.000 2.370 365 S HA -0.021 4.449 4.470 -0.001 0.000 0.226 365 S C 2.125 176.663 174.600 -0.105 0.000 1.033 365 S CA 0.678 58.784 58.200 -0.157 0.000 1.011 365 S CB -0.155 62.935 63.200 -0.183 0.000 0.852 365 S HN 0.275 nan 8.310 nan 0.000 0.457 366 I N 1.108 121.654 120.570 -0.041 0.000 2.252 366 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 366 I C 2.614 178.738 176.117 0.013 0.000 1.102 366 I CA 1.061 62.358 61.300 -0.005 0.000 1.385 366 I CB -0.228 37.794 38.000 0.037 0.000 1.064 366 I HN 0.230 nan 8.210 nan 0.000 0.414 367 K N 1.242 121.642 120.400 -0.001 0.000 2.063 367 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 367 K C 2.073 178.656 176.600 -0.029 0.000 1.048 367 K CA 1.667 57.968 56.287 0.024 0.000 0.928 367 K CB 0.024 32.349 32.500 -0.291 0.000 0.713 367 K HN 0.097 nan 8.250 nan 0.000 0.442 368 K N 0.401 120.747 120.400 -0.090 0.000 2.209 368 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 368 K C 1.494 178.071 176.600 -0.039 0.000 1.048 368 K CA 0.788 57.030 56.287 -0.075 0.000 0.940 368 K CB 0.113 32.555 32.500 -0.096 0.000 0.729 368 K HN 0.125 nan 8.250 nan 0.000 0.451 369 L N 1.053 122.261 121.223 -0.025 0.000 2.685 369 L HA 0.081 4.421 4.340 -0.001 0.000 0.233 369 L C -0.158 176.724 176.870 0.020 0.000 1.173 369 L CA -0.262 54.571 54.840 -0.010 0.000 0.961 369 L CB 0.153 42.197 42.059 -0.025 0.000 1.217 369 L HN 0.087 nan 8.230 nan 0.000 0.478 370 Q N -0.655 119.169 119.800 0.041 0.000 2.245 370 Q HA 0.221 4.560 4.340 -0.001 0.000 0.256 370 Q C -0.635 175.414 176.000 0.082 0.000 0.942 370 Q CA -0.676 55.174 55.803 0.078 0.000 0.896 370 Q CB 1.559 30.369 28.738 0.121 0.000 1.272 370 Q HN 0.084 nan 8.270 nan 0.000 0.442 371 H N 1.564 120.643 119.070 0.016 0.000 2.886 371 H HA 0.196 4.751 4.556 -0.001 0.000 0.329 371 H C -0.559 174.775 175.328 0.009 0.000 1.044 371 H CA 0.394 56.446 56.048 0.007 0.000 1.456 371 H CB 0.185 29.949 29.762 0.004 0.000 1.464 371 H HN 0.443 nan 8.280 nan 0.000 0.573 372 I N 8.213 128.459 120.570 -0.541 0.000 2.359 372 I HA 0.252 4.421 4.170 -0.001 0.000 0.294 372 I C -1.844 173.926 176.117 -0.579 0.000 0.987 372 I CA -2.084 58.981 61.300 -0.392 0.000 1.225 372 I CB 1.685 39.559 38.000 -0.211 0.000 1.366 372 I HN 0.622 nan 8.210 nan 0.000 0.466 373 P HA 0.279 nan 4.420 nan 0.000 0.278 373 P C -0.725 176.552 177.300 -0.038 0.000 1.238 373 P CA -0.449 62.585 63.100 -0.109 0.000 0.794 373 P CB 0.897 32.568 31.700 -0.049 0.000 0.955 374 M N 0.924 120.513 119.600 -0.018 0.000 2.202 374 M HA 0.170 4.650 4.480 -0.001 0.000 0.316 374 M C 1.180 177.486 176.300 0.011 0.000 1.138 374 M CA -0.235 55.079 55.300 0.023 0.000 1.151 374 M CB 0.449 33.066 32.600 0.028 0.000 1.422 374 M HN 0.433 nan 8.290 nan 0.000 0.471 375 S N 0.894 116.600 115.700 0.010 0.000 2.593 375 S HA 0.339 4.808 4.470 -0.001 0.000 0.269 375 S C 1.028 175.606 174.600 -0.037 0.000 1.334 375 S CA -0.291 57.888 58.200 -0.035 0.000 1.015 375 S CB 1.085 64.246 63.200 -0.064 0.000 0.912 375 S HN 0.739 nan 8.310 nan 0.000 0.541 376 A N 1.801 124.579 122.820 -0.070 0.000 1.917 376 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 376 A C 1.957 179.566 177.584 0.041 0.000 1.182 376 A CA 1.889 53.921 52.037 -0.007 0.000 0.633 376 A CB -1.165 17.853 19.000 0.031 0.000 0.819 376 A HN 1.013 nan 8.150 nan 0.000 0.448 377 D N -0.432 119.977 120.400 0.014 0.000 2.183 377 D HA -0.185 4.454 4.640 -0.001 0.000 0.203 377 D C 1.706 178.053 176.300 0.078 0.000 0.969 377 D CA 1.430 55.498 54.000 0.114 0.000 0.842 377 D CB -0.599 40.288 40.800 0.147 0.000 0.957 377 D HN 0.677 nan 8.370 nan 0.000 0.484 378 E N 0.906 121.140 120.200 0.057 0.000 2.072 378 E HA -0.041 4.308 4.350 -0.001 0.000 0.190 378 E C 2.170 178.784 176.600 0.024 0.000 0.982 378 E CA 1.060 57.516 56.400 0.093 0.000 0.803 378 E CB -0.138 29.636 29.700 0.123 0.000 0.755 378 E HN 0.257 nan 8.360 nan 0.000 0.453 379 A N 0.492 123.314 122.820 0.003 0.000 1.902 379 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 379 A C 2.428 179.983 177.584 -0.047 0.000 1.181 379 A CA 1.494 53.511 52.037 -0.034 0.000 0.623 379 A CB -0.835 18.156 19.000 -0.014 0.000 0.818 379 A HN 0.233 nan 8.150 nan 0.000 0.443 380 V N -0.664 119.244 119.914 -0.010 0.000 2.282 380 V HA -0.374 3.746 4.120 -0.001 0.000 0.249 380 V C 2.708 178.777 176.094 -0.041 0.000 1.057 380 V CA 2.298 64.591 62.300 -0.012 0.000 1.032 380 V CB -1.026 30.812 31.823 0.025 0.000 0.645 380 V HN 0.736 nan 8.190 nan 0.000 0.447 381 C N -0.844 118.437 119.300 -0.032 0.000 2.429 381 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 381 C C 3.265 178.144 174.990 -0.186 0.000 1.262 381 C CA 1.486 60.480 59.018 -0.039 0.000 1.733 381 C CB -1.012 26.774 27.740 0.077 0.000 2.010 381 C HN 0.673 nan 8.230 nan 0.000 0.483 382 S N 0.699 116.150 115.700 -0.415 0.000 2.368 382 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 382 S C 1.956 176.465 174.600 -0.153 0.000 1.030 382 S CA 2.220 60.028 58.200 -0.653 0.000 0.999 382 S CB -0.270 62.508 63.200 -0.704 0.000 0.844 382 S HN 0.644 nan 8.310 nan 0.000 0.459 383 S N 1.158 116.800 115.700 -0.096 0.000 2.436 383 S HA 0.218 4.688 4.470 -0.001 0.000 0.228 383 S C 2.170 176.752 174.600 -0.031 0.000 1.014 383 S CA 0.750 58.940 58.200 -0.017 0.000 0.950 383 S CB -0.494 62.692 63.200 -0.023 0.000 0.784 383 S HN 0.697 nan 8.310 nan 0.000 0.504 384 A N 1.366 124.146 122.820 -0.068 0.000 1.877 384 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 384 A C 2.288 179.806 177.584 -0.111 0.000 1.186 384 A CA 1.423 53.412 52.037 -0.080 0.000 0.620 384 A CB -0.922 18.032 19.000 -0.077 0.000 0.822 384 A HN 0.334 nan 8.150 nan 0.000 0.443 385 V N 1.226 121.048 119.914 -0.154 0.000 2.407 385 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 385 V C 2.458 178.390 176.094 -0.270 0.000 1.055 385 V CA 2.132 64.257 62.300 -0.291 0.000 1.049 385 V CB -1.055 30.521 31.823 -0.411 0.000 0.662 385 V HN 0.749 nan 8.190 nan 0.000 0.455 386 N N 0.036 118.683 118.700 -0.088 0.000 2.069 386 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 386 N C 2.004 177.586 175.510 0.120 0.000 1.031 386 N CA 1.856 55.011 53.050 0.175 0.000 0.852 386 N CB 0.005 38.653 38.487 0.269 0.000 1.018 386 N HN 0.451 nan 8.380 nan 0.000 0.423 387 S N 0.330 116.041 115.700 0.019 0.000 2.359 387 S HA -0.110 4.360 4.470 -0.001 0.000 0.224 387 S C 2.152 176.724 174.600 -0.047 0.000 1.035 387 S CA 1.126 59.312 58.200 -0.023 0.000 1.018 387 S CB -0.394 62.767 63.200 -0.066 0.000 0.876 387 S HN 0.197 nan 8.310 nan 0.000 0.448 388 V N 0.584 120.433 119.914 -0.108 0.000 2.250 388 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 388 V C 1.998 177.993 176.094 -0.165 0.000 1.060 388 V CA 2.003 64.191 62.300 -0.185 0.000 1.030 388 V CB -0.918 30.702 31.823 -0.338 0.000 0.643 388 V HN 0.484 nan 8.190 nan 0.000 0.445 389 Y N 0.476 120.755 120.300 -0.035 0.000 2.224 389 Y HA -0.172 4.377 4.550 -0.001 0.000 0.289 389 Y C 2.575 178.471 175.900 -0.007 0.000 1.146 389 Y CA 1.698 59.800 58.100 0.002 0.000 1.182 389 Y CB -0.378 38.153 38.460 0.118 0.000 0.983 389 Y HN 0.356 nan 8.280 nan 0.000 0.524 390 E N -1.561 118.734 120.200 0.158 0.000 2.152 390 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 390 E C 1.859 178.490 176.600 0.051 0.000 0.983 390 E CA 1.472 57.926 56.400 0.091 0.000 0.818 390 E CB -0.111 29.635 29.700 0.076 0.000 0.758 390 E HN 0.195 nan 8.360 nan 0.000 0.467 391 T N -0.773 113.799 114.554 0.031 0.000 3.040 391 T HA 0.059 4.409 4.350 -0.001 0.000 0.250 391 T C 0.041 174.813 174.700 0.120 0.000 1.058 391 T CA -0.016 62.113 62.100 0.049 0.000 0.988 391 T CB 0.037 68.862 68.868 -0.072 0.000 0.993 391 T HN 0.033 nan 8.240 nan 0.000 0.519 392 K N 0.921 121.356 120.400 0.058 0.000 3.071 392 K HA -0.147 4.172 4.320 -0.001 0.000 0.265 392 K C 0.119 176.746 176.600 0.046 0.000 1.060 392 K CA 0.088 56.398 56.287 0.038 0.000 0.767 392 K CB -1.798 30.733 32.500 0.053 0.000 1.241 392 K HN 0.503 nan 8.250 nan 0.000 0.486 393 A N 0.978 123.817 122.820 0.031 0.000 2.498 393 A HA 0.043 4.362 4.320 -0.001 0.000 0.239 393 A C 0.969 178.539 177.584 -0.025 0.000 1.068 393 A CA 0.372 52.434 52.037 0.042 0.000 0.766 393 A CB 0.293 19.298 19.000 0.008 0.000 1.003 393 A HN 0.397 nan 8.150 nan 0.000 0.497 394 K N 0.443 120.841 120.400 -0.003 0.000 2.353 394 K HA 0.397 4.717 4.320 -0.001 0.000 0.195 394 K C 0.272 176.832 176.600 -0.066 0.000 1.031 394 K CA 0.849 57.122 56.287 -0.022 0.000 1.079 394 K CB 0.459 32.971 32.500 0.020 0.000 0.857 394 K HN 0.811 nan 8.250 nan 0.000 0.535 395 A N 0.679 123.465 122.820 -0.057 0.000 2.609 395 A HA 0.716 5.036 4.320 -0.001 0.000 0.291 395 A C -1.775 175.767 177.584 -0.070 0.000 1.096 395 A CA -0.699 51.288 52.037 -0.084 0.000 0.684 395 A CB 1.458 20.470 19.000 0.020 0.000 1.282 395 A HN 0.078 nan 8.150 nan 0.000 0.412 396 M N 0.921 120.473 119.600 -0.080 0.000 2.457 396 M HA 0.617 5.096 4.480 -0.001 0.000 0.300 396 M C -1.892 174.394 176.300 -0.023 0.000 1.141 396 M CA -0.634 54.629 55.300 -0.060 0.000 0.901 396 M CB 2.325 34.868 32.600 -0.095 0.000 1.687 396 M HN 0.488 nan 8.290 nan 0.000 0.449 397 V N 4.194 124.105 119.914 -0.005 0.000 2.487 397 V HA 0.655 4.775 4.120 -0.001 0.000 0.298 397 V C -0.942 175.159 176.094 0.012 0.000 1.028 397 V CA -0.746 61.562 62.300 0.013 0.000 0.860 397 V CB 1.846 33.690 31.823 0.035 0.000 0.991 397 V HN 0.668 nan 8.190 nan 0.000 0.427 398 V N 3.882 123.799 119.914 0.005 0.000 2.531 398 V HA 0.644 4.764 4.120 -0.001 0.000 0.301 398 V C -0.580 175.516 176.094 0.004 0.000 1.034 398 V CA -0.829 61.479 62.300 0.014 0.000 0.865 398 V CB 1.705 33.533 31.823 0.010 0.000 0.995 398 V HN 0.643 nan 8.190 nan 0.000 0.424 399 L N 3.755 124.988 121.223 0.016 0.000 2.281 399 L HA 0.699 5.038 4.340 -0.001 0.000 0.285 399 L C 0.392 177.260 176.870 -0.004 0.000 1.074 399 L CA 0.206 55.030 54.840 -0.026 0.000 0.817 399 L CB 1.157 43.171 42.059 -0.075 0.000 1.168 399 L HN 0.873 nan 8.230 nan 0.000 0.434 400 S N 2.207 117.904 115.700 -0.006 0.000 2.668 400 S HA 0.356 4.825 4.470 -0.001 0.000 0.277 400 S C 0.213 174.824 174.600 0.019 0.000 1.170 400 S CA -0.741 57.467 58.200 0.014 0.000 0.994 400 S CB 1.085 64.298 63.200 0.023 0.000 1.051 400 S HN 0.643 nan 8.310 nan 0.000 0.484 401 N N 2.151 120.866 118.700 0.025 0.000 2.402 401 N HA -0.010 4.729 4.740 -0.001 0.000 0.174 401 N C 1.651 177.187 175.510 0.044 0.000 1.027 401 N CA 1.444 54.516 53.050 0.038 0.000 0.891 401 N CB 0.029 38.537 38.487 0.035 0.000 1.016 401 N HN 0.782 nan 8.380 nan 0.000 0.439 402 T N -3.475 111.103 114.554 0.039 0.000 3.037 402 T HA 0.340 4.690 4.350 -0.001 0.000 0.251 402 T C 1.431 176.152 174.700 0.036 0.000 1.079 402 T CA 0.880 63.003 62.100 0.038 0.000 1.067 402 T CB 0.593 69.484 68.868 0.038 0.000 0.948 402 T HN 0.252 nan 8.240 nan 0.000 0.496 403 G N 1.519 110.340 108.800 0.036 0.000 2.213 403 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.236 403 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.236 403 G C 1.103 176.026 174.900 0.037 0.000 0.991 403 G CA 0.328 45.448 45.100 0.033 0.000 0.629 403 G HN 0.485 nan 8.290 nan 0.000 0.517 404 R N 0.726 121.251 120.500 0.042 0.000 2.096 404 R HA -0.071 4.269 4.340 -0.001 0.000 0.240 404 R C 2.770 179.104 176.300 0.057 0.000 1.139 404 R CA 2.151 58.280 56.100 0.049 0.000 0.952 404 R CB -0.424 29.909 30.300 0.055 0.000 0.854 404 R HN 0.435 nan 8.270 nan 0.000 0.436 405 S N 0.064 115.799 115.700 0.059 0.000 2.383 405 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 405 S C 1.942 176.576 174.600 0.056 0.000 1.026 405 S CA 1.024 59.264 58.200 0.065 0.000 0.981 405 S CB -0.038 63.200 63.200 0.062 0.000 0.818 405 S HN 0.486 nan 8.310 nan 0.000 0.472 406 A N 1.900 124.745 122.820 0.041 0.000 1.902 406 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 406 A C 2.124 179.729 177.584 0.035 0.000 1.181 406 A CA 1.194 53.249 52.037 0.030 0.000 0.623 406 A CB -0.414 18.597 19.000 0.018 0.000 0.818 406 A HN 0.385 nan 8.150 nan 0.000 0.443 407 R N -1.377 119.145 120.500 0.037 0.000 2.148 407 R HA -0.023 4.317 4.340 -0.001 0.000 0.227 407 R C 1.929 178.257 176.300 0.046 0.000 1.103 407 R CA 1.043 57.163 56.100 0.033 0.000 0.983 407 R CB -0.347 29.971 30.300 0.030 0.000 0.874 407 R HN 0.451 nan 8.270 nan 0.000 0.451 408 L N 0.377 121.644 121.223 0.074 0.000 2.156 408 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 408 L C 1.898 178.890 176.870 0.204 0.000 1.095 408 L CA 1.454 56.370 54.840 0.125 0.000 0.770 408 L CB -0.019 42.120 42.059 0.133 0.000 0.914 408 L HN -0.105 nan 8.230 nan 0.000 0.439 409 V N -0.604 119.398 119.914 0.146 0.000 2.346 409 V HA -0.124 3.996 4.120 -0.001 0.000 0.244 409 V C 2.724 178.900 176.094 0.137 0.000 1.037 409 V CA 1.243 63.636 62.300 0.155 0.000 1.029 409 V CB -1.351 30.511 31.823 0.064 0.000 0.663 409 V HN 0.487 nan 8.190 nan 0.000 0.454 410 A N 0.311 123.169 122.820 0.063 0.000 1.940 410 A HA -0.305 4.015 4.320 -0.001 0.000 0.219 410 A C 2.323 179.906 177.584 -0.001 0.000 1.176 410 A CA 2.291 54.339 52.037 0.018 0.000 0.631 410 A CB -0.631 18.368 19.000 -0.001 0.000 0.814 410 A HN 0.534 nan 8.150 nan 0.000 0.446 411 K N -1.594 118.798 120.400 -0.012 0.000 2.173 411 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 411 K C 0.983 177.448 176.600 -0.224 0.000 1.046 411 K CA 1.925 58.127 56.287 -0.141 0.000 0.929 411 K CB -0.292 32.082 32.500 -0.209 0.000 0.720 411 K HN 0.613 nan 8.250 nan 0.000 0.453 412 Y N 0.528 120.898 120.300 0.116 0.000 2.457 412 Y HA 0.237 4.787 4.550 -0.001 0.000 0.263 412 Y C -0.139 175.883 175.900 0.204 0.000 1.164 412 Y CA -0.281 57.971 58.100 0.254 0.000 1.274 412 Y CB 0.526 39.178 38.460 0.320 0.000 1.097 412 Y HN -0.055 nan 8.280 nan 0.000 0.523 413 R N 0.089 120.667 120.500 0.130 0.000 3.079 413 R HA -0.149 4.190 4.340 -0.001 0.000 0.254 413 R C -3.007 173.378 176.300 0.142 0.000 0.900 413 R CA 0.222 56.344 56.100 0.037 0.000 0.641 413 R CB -1.872 28.346 30.300 -0.137 0.000 1.307 413 R HN 0.267 nan 8.270 nan 0.000 0.477 414 P HA 0.036 nan 4.420 nan 0.000 0.274 414 P C 0.149 177.390 177.300 -0.098 0.000 1.246 414 P CA -0.298 62.700 63.100 -0.170 0.000 0.795 414 P CB 0.457 31.994 31.700 -0.271 0.000 1.006 415 N N -0.183 118.366 118.700 -0.251 0.000 2.378 415 N HA 0.104 4.843 4.740 -0.001 0.000 0.243 415 N C -0.139 175.376 175.510 0.008 0.000 1.137 415 N CA -0.500 52.553 53.050 0.004 0.000 0.862 415 N CB -1.294 37.258 38.487 0.109 0.000 1.116 415 N HN 0.440 nan 8.380 nan 0.000 0.499 416 C N -2.768 116.457 119.300 -0.125 0.000 3.171 416 C HA 0.771 5.230 4.460 -0.001 0.000 0.308 416 C C -3.005 171.616 174.990 -0.614 0.000 1.334 416 C CA -2.033 56.808 59.018 -0.296 0.000 1.473 416 C CB 1.636 29.222 27.740 -0.257 0.000 1.866 416 C HN 0.051 nan 8.230 nan 0.000 0.465 417 P HA 0.408 nan 4.420 nan 0.000 0.271 417 P C -0.825 176.211 177.300 -0.440 0.000 1.216 417 P CA 0.195 62.699 63.100 -0.993 0.000 0.776 417 P CB 0.263 31.163 31.700 -1.334 0.000 0.881 418 I N 2.369 122.779 120.570 -0.267 0.000 2.304 418 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 418 I C -0.164 175.917 176.117 -0.060 0.000 1.018 418 I CA -0.673 60.550 61.300 -0.129 0.000 1.260 418 I CB 1.142 39.092 38.000 -0.083 0.000 1.390 418 I HN -0.023 nan 8.210 nan 0.000 0.475 419 V N 6.388 126.292 119.914 -0.016 0.000 2.334 419 V HA 0.120 4.240 4.120 -0.001 0.000 0.267 419 V C 0.010 176.085 176.094 -0.032 0.000 1.040 419 V CA -0.536 61.774 62.300 0.018 0.000 0.866 419 V CB 1.128 33.031 31.823 0.133 0.000 1.019 419 V HN 0.869 nan 8.190 nan 0.000 0.468 420 C N 7.212 126.474 119.300 -0.063 0.000 2.303 420 C HA 0.583 5.043 4.460 -0.001 0.000 0.341 420 C C 0.279 175.223 174.990 -0.076 0.000 1.244 420 C CA -0.372 58.616 59.018 -0.051 0.000 1.765 420 C CB -0.181 27.541 27.740 -0.030 0.000 2.379 420 C HN 0.668 nan 8.230 nan 0.000 0.530 421 V N 7.290 127.167 119.914 -0.062 0.000 2.353 421 V HA 0.384 4.504 4.120 -0.001 0.000 0.264 421 V C 0.722 176.790 176.094 -0.043 0.000 1.049 421 V CA 0.273 62.534 62.300 -0.066 0.000 0.896 421 V CB 1.007 32.776 31.823 -0.091 0.000 1.025 421 V HN 0.974 nan 8.190 nan 0.000 0.475 422 T N 2.417 116.973 114.554 0.003 0.000 2.885 422 T HA 0.360 4.709 4.350 -0.001 0.000 0.285 422 T C 1.055 175.797 174.700 0.070 0.000 1.019 422 T CA 0.175 62.300 62.100 0.041 0.000 1.010 422 T CB 1.696 70.605 68.868 0.069 0.000 1.022 422 T HN 0.825 nan 8.240 nan 0.000 0.466 423 T N 1.556 116.153 114.554 0.072 0.000 3.129 423 T HA 0.350 4.699 4.350 -0.001 0.000 0.251 423 T C 0.658 175.483 174.700 0.208 0.000 1.117 423 T CA -0.016 62.123 62.100 0.065 0.000 1.034 423 T CB -0.043 68.875 68.868 0.083 0.000 0.968 423 T HN 0.457 nan 8.240 nan 0.000 0.526 424 R N -0.121 120.533 120.500 0.257 0.000 2.561 424 R HA 0.564 4.904 4.340 -0.001 0.000 0.297 424 R C 0.122 176.553 176.300 0.218 0.000 0.969 424 R CA -0.780 55.472 56.100 0.252 0.000 0.879 424 R CB 1.549 31.925 30.300 0.126 0.000 1.178 424 R HN -0.043 nan 8.270 nan 0.000 0.445 425 L N 2.281 123.555 121.223 0.085 0.000 2.156 425 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 425 L C 2.180 179.021 176.870 -0.049 0.000 1.095 425 L CA 1.808 56.584 54.840 -0.107 0.000 0.770 425 L CB -0.284 41.584 42.059 -0.318 0.000 0.914 425 L HN 0.686 nan 8.230 nan 0.000 0.439 426 Q N -1.537 118.251 119.800 -0.020 0.000 2.167 426 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 426 Q C 1.812 177.813 176.000 0.002 0.000 0.970 426 Q CA 1.929 57.721 55.803 -0.017 0.000 0.855 426 Q CB 0.068 28.798 28.738 -0.014 0.000 0.911 426 Q HN 0.461 nan 8.270 nan 0.000 0.438 427 T N -0.226 114.344 114.554 0.027 0.000 2.788 427 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 427 T C 1.888 176.605 174.700 0.029 0.000 1.044 427 T CA 1.221 63.341 62.100 0.034 0.000 1.139 427 T CB -0.410 68.489 68.868 0.051 0.000 0.867 427 T HN 0.424 nan 8.240 nan 0.000 0.454 428 C N 1.444 120.763 119.300 0.032 0.000 2.413 428 C HA -0.047 4.413 4.460 -0.001 0.000 0.276 428 C C 2.877 177.870 174.990 0.005 0.000 1.248 428 C CA 0.518 59.547 59.018 0.018 0.000 1.742 428 C CB -0.972 26.777 27.740 0.014 0.000 2.017 428 C HN 0.552 nan 8.230 nan 0.000 0.481 429 R N 0.235 120.731 120.500 -0.006 0.000 2.062 429 R HA -0.107 4.233 4.340 -0.001 0.000 0.229 429 R C 2.313 178.616 176.300 0.004 0.000 1.128 429 R CA 1.128 57.224 56.100 -0.008 0.000 0.960 429 R CB -0.442 29.842 30.300 -0.026 0.000 0.855 429 R HN 0.640 nan 8.270 nan 0.000 0.432 430 Q N 0.658 120.461 119.800 0.005 0.000 2.170 430 Q HA -0.071 4.268 4.340 -0.001 0.000 0.203 430 Q C 1.835 177.851 176.000 0.027 0.000 0.976 430 Q CA 0.980 56.791 55.803 0.014 0.000 0.858 430 Q CB 0.014 28.759 28.738 0.012 0.000 0.907 430 Q HN 0.333 nan 8.270 nan 0.000 0.433 431 L N 0.942 122.180 121.223 0.025 0.000 2.650 431 L HA -0.051 4.288 4.340 -0.001 0.000 0.235 431 L C 1.031 177.921 176.870 0.033 0.000 1.149 431 L CA -0.156 54.701 54.840 0.027 0.000 0.887 431 L CB -0.110 41.962 42.059 0.021 0.000 1.021 431 L HN 0.166 nan 8.230 nan 0.000 0.441 432 N N 0.553 119.275 118.700 0.037 0.000 2.515 432 N HA -0.046 4.693 4.740 -0.001 0.000 0.185 432 N C 1.516 177.061 175.510 0.058 0.000 1.109 432 N CA 0.764 53.843 53.050 0.047 0.000 0.903 432 N CB 0.092 38.606 38.487 0.044 0.000 0.969 432 N HN 0.531 nan 8.380 nan 0.000 0.450 433 I N -3.794 116.814 120.570 0.063 0.000 3.928 433 I HA 0.259 4.428 4.170 -0.001 0.000 0.335 433 I C -0.372 175.772 176.117 0.045 0.000 1.325 433 I CA -0.017 61.325 61.300 0.070 0.000 1.107 433 I CB 0.140 38.204 38.000 0.106 0.000 1.014 433 I HN -0.293 nan 8.210 nan 0.000 0.400 434 T N 3.056 117.632 114.554 0.037 0.000 2.749 434 T HA 0.173 4.523 4.350 -0.001 0.000 0.287 434 T C -0.151 174.561 174.700 0.020 0.000 0.970 434 T CA -0.287 61.827 62.100 0.023 0.000 0.980 434 T CB 1.306 70.187 68.868 0.021 0.000 0.924 434 T HN 0.269 nan 8.240 nan 0.000 0.456 435 Q N 2.144 121.948 119.800 0.007 0.000 2.330 435 Q HA 0.193 4.533 4.340 -0.001 0.000 0.279 435 Q C 1.076 177.083 176.000 0.012 0.000 1.024 435 Q CA 1.195 57.002 55.803 0.007 0.000 0.900 435 Q CB 0.316 29.041 28.738 -0.022 0.000 1.221 435 Q HN 1.084 nan 8.270 nan 0.000 0.396 436 G N 2.616 111.443 108.800 0.045 0.000 2.155 436 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 436 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 436 G C -0.288 174.607 174.900 -0.008 0.000 0.983 436 G CA 0.275 45.406 45.100 0.052 0.000 0.676 436 G HN 0.568 nan 8.290 nan 0.000 0.528 437 V N 0.079 120.000 119.914 0.012 0.000 2.495 437 V HA 0.621 4.740 4.120 -0.001 0.000 0.298 437 V C 0.013 176.124 176.094 0.029 0.000 1.031 437 V CA -0.757 61.544 62.300 0.001 0.000 0.871 437 V CB 1.887 33.711 31.823 0.002 0.000 0.988 437 V HN 0.349 nan 8.190 nan 0.000 0.432 438 E N 2.069 122.288 120.200 0.031 0.000 2.187 438 E HA 0.554 4.904 4.350 -0.001 0.000 0.268 438 E C -0.934 175.606 176.600 -0.100 0.000 0.896 438 E CA -0.418 56.008 56.400 0.043 0.000 0.766 438 E CB 2.080 31.920 29.700 0.233 0.000 1.142 438 E HN 0.672 nan 8.360 nan 0.000 0.408 439 S N 1.288 116.913 115.700 -0.125 0.000 2.617 439 S HA 0.491 4.960 4.470 -0.001 0.000 0.283 439 S C -0.478 173.937 174.600 -0.310 0.000 1.189 439 S CA -0.745 57.361 58.200 -0.156 0.000 1.036 439 S CB 1.374 64.545 63.200 -0.048 0.000 1.014 439 S HN 0.235 nan 8.310 nan 0.000 0.522 440 V N 2.981 122.745 119.914 -0.250 0.000 2.531 440 V HA 0.405 4.525 4.120 -0.001 0.000 0.301 440 V C -0.903 175.204 176.094 0.023 0.000 1.034 440 V CA -0.788 61.382 62.300 -0.217 0.000 0.865 440 V CB 1.405 33.047 31.823 -0.303 0.000 0.995 440 V HN 0.835 nan 8.190 nan 0.000 0.424 441 F N 5.825 125.748 119.950 -0.045 0.000 2.420 441 F HA 0.583 5.110 4.527 -0.001 0.000 0.352 441 F C -0.700 175.146 175.800 0.076 0.000 1.108 441 F CA -1.042 56.964 58.000 0.010 0.000 1.162 441 F CB 0.763 39.754 39.000 -0.015 0.000 1.118 441 F HN 0.444 nan 8.300 nan 0.000 0.510 442 F N 6.726 126.203 119.950 -0.788 0.000 2.347 442 F HA 0.264 4.790 4.527 -0.001 0.000 0.366 442 F C -0.191 174.986 175.800 -1.039 0.000 1.107 442 F CA -0.900 56.678 58.000 -0.703 0.000 1.058 442 F CB 0.296 39.090 39.000 -0.344 0.000 1.236 442 F HN 0.405 nan 8.300 nan 0.000 0.456 443 D N 5.240 124.807 120.400 -1.387 0.000 2.455 443 D HA 0.188 4.827 4.640 -0.001 0.000 0.234 443 D C 1.108 176.955 176.300 -0.755 0.000 1.224 443 D CA 0.378 53.830 54.000 -0.914 0.000 0.999 443 D CB 0.945 41.494 40.800 -0.418 0.000 1.072 443 D HN 0.660 nan 8.370 nan 0.000 0.514 444 A N 3.388 125.932 122.820 -0.460 0.000 2.125 444 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 444 A C 1.705 179.122 177.584 -0.278 0.000 1.156 444 A CA 1.000 52.890 52.037 -0.245 0.000 0.671 444 A CB -0.060 18.941 19.000 0.001 0.000 0.794 444 A HN 0.432 nan 8.150 nan 0.000 0.459 445 D N 0.446 120.714 120.400 -0.219 0.000 2.077 445 D HA -0.169 4.470 4.640 -0.001 0.000 0.193 445 D C 2.114 178.297 176.300 -0.195 0.000 0.989 445 D CA 2.001 55.902 54.000 -0.165 0.000 0.831 445 D CB -0.151 40.602 40.800 -0.079 0.000 0.979 445 D HN 0.749 nan 8.370 nan 0.000 0.449 446 K N 0.079 120.353 120.400 -0.210 0.000 2.323 446 K HA 0.138 4.458 4.320 -0.001 0.000 0.197 446 K C 1.672 178.128 176.600 -0.240 0.000 1.043 446 K CA 0.425 56.598 56.287 -0.189 0.000 0.997 446 K CB 0.108 32.521 32.500 -0.145 0.000 0.807 446 K HN 0.153 nan 8.250 nan 0.000 0.497 447 L N 0.604 121.610 121.223 -0.363 0.000 2.513 447 L HA 0.287 4.626 4.340 -0.001 0.000 0.222 447 L C 0.661 177.376 176.870 -0.259 0.000 1.096 447 L CA 0.227 54.834 54.840 -0.390 0.000 0.857 447 L CB 0.148 41.780 42.059 -0.712 0.000 1.026 447 L HN 0.496 nan 8.230 nan 0.000 0.469 448 G N -0.883 107.772 108.800 -0.242 0.000 2.570 448 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 448 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 448 G C -0.002 174.865 174.900 -0.055 0.000 1.257 448 G CA -0.534 44.463 45.100 -0.172 0.000 0.846 448 G HN 0.106 nan 8.290 nan 0.000 0.627 449 H N 0.347 119.469 119.070 0.088 0.000 2.457 449 H HA -0.006 4.549 4.556 -0.001 0.000 0.294 449 H C 1.453 176.832 175.328 0.085 0.000 1.064 449 H CA 1.660 57.760 56.048 0.086 0.000 1.330 449 H CB 0.154 29.937 29.762 0.035 0.000 1.395 449 H HN 0.772 nan 8.280 nan 0.000 0.541 450 D N 1.270 121.794 120.400 0.207 0.000 2.746 450 D HA -0.134 4.505 4.640 -0.001 0.000 0.241 450 D C 1.393 177.679 176.300 -0.024 0.000 1.140 450 D CA 0.719 54.787 54.000 0.113 0.000 0.707 450 D CB -0.676 40.093 40.800 -0.051 0.000 1.034 450 D HN 0.658 nan 8.370 nan 0.000 0.423 451 E N -0.564 119.639 120.200 0.005 0.000 2.268 451 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 451 E C 1.847 178.318 176.600 -0.214 0.000 0.995 451 E CA 1.268 57.621 56.400 -0.079 0.000 0.836 451 E CB -0.331 29.352 29.700 -0.029 0.000 0.763 451 E HN 0.474 nan 8.360 nan 0.000 0.491 452 G N 1.209 109.898 108.800 -0.187 0.000 3.042 452 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.212 452 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.212 452 G C 0.600 175.282 174.900 -0.363 0.000 1.166 452 G CA -0.009 44.920 45.100 -0.284 0.000 0.767 452 G HN 0.045 nan 8.290 nan 0.000 0.546 453 K N -0.294 119.874 120.400 -0.387 0.000 3.580 453 K HA -0.292 4.027 4.320 -0.001 0.000 0.288 453 K C 1.442 177.788 176.600 -0.422 0.000 1.160 453 K CA 1.930 57.913 56.287 -0.507 0.000 1.053 453 K CB -1.292 30.664 32.500 -0.908 0.000 1.362 453 K HN 0.552 nan 8.250 nan 0.000 0.436 454 E N 0.713 120.703 120.200 -0.351 0.000 2.097 454 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 454 E C 1.864 178.273 176.600 -0.319 0.000 1.000 454 E CA 2.060 58.265 56.400 -0.325 0.000 0.804 454 E CB -0.482 28.995 29.700 -0.371 0.000 0.740 454 E HN 0.741 nan 8.360 nan 0.000 0.454 455 H N -0.163 118.808 119.070 -0.166 0.000 2.363 455 H HA 0.157 4.712 4.556 -0.001 0.000 0.301 455 H C 2.026 177.196 175.328 -0.263 0.000 1.074 455 H CA 1.079 57.048 56.048 -0.132 0.000 1.354 455 H CB 0.095 29.847 29.762 -0.017 0.000 1.397 455 H HN -0.028 nan 8.280 nan 0.000 0.516 456 R N 0.206 120.437 120.500 -0.447 0.000 2.090 456 R HA -0.070 4.270 4.340 -0.001 0.000 0.228 456 R C 2.210 178.376 176.300 -0.223 0.000 1.110 456 R CA 0.973 56.760 56.100 -0.522 0.000 0.973 456 R CB -0.120 29.770 30.300 -0.684 0.000 0.869 456 R HN 0.135 nan 8.270 nan 0.000 0.440 457 V N 1.015 120.815 119.914 -0.189 0.000 2.295 457 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 457 V C 2.404 178.486 176.094 -0.020 0.000 1.049 457 V CA 2.048 64.303 62.300 -0.075 0.000 1.024 457 V CB -0.731 31.063 31.823 -0.049 0.000 0.648 457 V HN 0.403 nan 8.190 nan 0.000 0.447 458 A N -0.255 122.553 122.820 -0.019 0.000 2.024 458 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 458 A C 2.315 179.936 177.584 0.061 0.000 1.164 458 A CA 2.019 54.072 52.037 0.028 0.000 0.643 458 A CB -0.559 18.465 19.000 0.039 0.000 0.806 458 A HN 0.591 nan 8.150 nan 0.000 0.451 459 A N -0.814 122.042 122.820 0.061 0.000 1.975 459 A HA 0.298 4.617 4.320 -0.001 0.000 0.215 459 A C 2.296 179.948 177.584 0.113 0.000 1.170 459 A CA 1.433 53.532 52.037 0.103 0.000 0.656 459 A CB -0.996 18.084 19.000 0.134 0.000 0.821 459 A HN 0.614 nan 8.150 nan 0.000 0.449 460 G N -0.360 108.482 108.800 0.071 0.000 2.394 460 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.215 460 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.215 460 G C 1.451 176.447 174.900 0.160 0.000 1.165 460 G CA 1.220 46.378 45.100 0.098 0.000 0.784 460 G HN 0.274 nan 8.290 nan 0.000 0.535 461 V N 0.811 120.790 119.914 0.108 0.000 2.427 461 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 461 V C 2.644 178.797 176.094 0.100 0.000 1.051 461 V CA 2.152 64.511 62.300 0.098 0.000 1.048 461 V CB -0.182 31.680 31.823 0.065 0.000 0.666 461 V HN 0.411 nan 8.190 nan 0.000 0.456 462 E N 0.210 120.473 120.200 0.106 0.000 2.072 462 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 462 E C 1.880 178.541 176.600 0.101 0.000 0.985 462 E CA 1.282 57.735 56.400 0.087 0.000 0.801 462 E CB -0.455 29.298 29.700 0.088 0.000 0.750 462 E HN 0.508 nan 8.360 nan 0.000 0.452 463 F N 0.862 120.824 119.950 0.019 0.000 2.046 463 F HA -0.194 4.332 4.527 -0.001 0.000 0.297 463 F C 2.114 177.904 175.800 -0.018 0.000 1.123 463 F CA 2.154 60.161 58.000 0.011 0.000 1.199 463 F CB -0.800 38.225 39.000 0.042 0.000 0.972 463 F HN 0.103 nan 8.300 nan 0.000 0.474 464 A N 0.247 123.158 122.820 0.151 0.000 1.978 464 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 464 A C 2.312 179.839 177.584 -0.094 0.000 1.170 464 A CA 1.631 53.716 52.037 0.079 0.000 0.636 464 A CB -0.693 18.456 19.000 0.249 0.000 0.810 464 A HN 0.374 nan 8.150 nan 0.000 0.448 465 K N 0.242 120.610 120.400 -0.055 0.000 2.026 465 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 465 K C 2.481 178.985 176.600 -0.160 0.000 1.048 465 K CA 1.755 57.996 56.287 -0.076 0.000 0.929 465 K CB -0.420 32.063 32.500 -0.029 0.000 0.713 465 K HN 0.676 nan 8.250 nan 0.000 0.439 466 S N 0.611 116.188 115.700 -0.204 0.000 2.428 466 S HA -0.021 4.448 4.470 -0.001 0.000 0.230 466 S C 1.678 176.056 174.600 -0.370 0.000 1.014 466 S CA 0.756 58.813 58.200 -0.238 0.000 0.957 466 S CB 0.072 63.154 63.200 -0.198 0.000 0.784 466 S HN 0.072 nan 8.310 nan 0.000 0.499 467 K N 0.897 120.940 120.400 -0.595 0.000 2.365 467 K HA 0.191 4.511 4.320 -0.001 0.000 0.197 467 K C 1.441 177.631 176.600 -0.684 0.000 1.042 467 K CA 0.720 56.523 56.287 -0.806 0.000 0.987 467 K CB -0.535 31.123 32.500 -1.402 0.000 0.779 467 K HN 0.646 nan 8.250 nan 0.000 0.484 468 G N 1.036 109.566 108.800 -0.450 0.000 2.132 468 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.228 468 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.228 468 G C 0.493 175.341 174.900 -0.087 0.000 1.000 468 G CA 0.256 45.224 45.100 -0.221 0.000 0.693 468 G HN 0.178 nan 8.290 nan 0.000 0.515 469 Y N -0.259 120.009 120.300 -0.054 0.000 2.243 469 Y HA 0.313 4.863 4.550 -0.001 0.000 0.293 469 Y C 1.869 177.753 175.900 -0.027 0.000 1.124 469 Y CA 0.656 58.735 58.100 -0.035 0.000 1.159 469 Y CB -0.365 38.060 38.460 -0.058 0.000 1.008 469 Y HN 0.705 nan 8.280 nan 0.000 0.527 470 V N -1.520 118.463 119.914 0.114 0.000 2.823 470 V HA 0.711 4.831 4.120 -0.001 0.000 0.312 470 V C -0.901 175.200 176.094 0.013 0.000 1.072 470 V CA -1.276 61.058 62.300 0.056 0.000 0.937 470 V CB 2.060 33.917 31.823 0.057 0.000 1.013 470 V HN -0.067 nan 8.190 nan 0.000 0.430 471 Q N 0.515 120.314 119.800 -0.002 0.000 2.486 471 Q HA 0.612 4.951 4.340 -0.001 0.000 0.274 471 Q C -0.118 175.869 176.000 -0.022 0.000 1.076 471 Q CA -0.646 55.148 55.803 -0.016 0.000 0.872 471 Q CB 1.249 29.975 28.738 -0.020 0.000 1.383 471 Q HN 0.886 nan 8.270 nan 0.000 0.478 472 T N 0.813 115.353 114.554 -0.024 0.000 2.908 472 T HA 0.334 4.683 4.350 -0.001 0.000 0.301 472 T C 1.036 175.708 174.700 -0.047 0.000 1.019 472 T CA 1.165 63.249 62.100 -0.027 0.000 1.152 472 T CB -0.093 68.762 68.868 -0.022 0.000 0.966 472 T HN 0.856 nan 8.240 nan 0.000 0.540 473 G N 3.002 111.765 108.800 -0.061 0.000 2.195 473 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.246 473 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.246 473 G C -0.079 174.701 174.900 -0.199 0.000 0.984 473 G CA -0.203 44.831 45.100 -0.111 0.000 0.633 473 G HN 0.672 nan 8.290 nan 0.000 0.525 474 D N -0.259 120.055 120.400 -0.145 0.000 2.358 474 D HA 0.545 5.184 4.640 -0.001 0.000 0.244 474 D C 0.255 176.470 176.300 -0.142 0.000 1.163 474 D CA 0.036 53.934 54.000 -0.170 0.000 0.945 474 D CB 0.319 41.085 40.800 -0.057 0.000 1.152 474 D HN 0.121 nan 8.370 nan 0.000 0.451 475 Y N -0.217 120.079 120.300 -0.007 0.000 2.352 475 Y HA 0.355 4.904 4.550 -0.001 0.000 0.326 475 Y C 0.365 176.254 175.900 -0.018 0.000 1.166 475 Y CA -1.134 56.958 58.100 -0.013 0.000 1.182 475 Y CB 1.361 39.809 38.460 -0.019 0.000 1.216 475 Y HN 0.209 nan 8.280 nan 0.000 0.474 476 C N 3.697 123.098 119.300 0.168 0.000 2.446 476 C HA 0.725 5.185 4.460 -0.001 0.000 0.329 476 C C -1.026 173.980 174.990 0.027 0.000 1.166 476 C CA -0.715 58.346 59.018 0.072 0.000 1.341 476 C CB -0.398 27.380 27.740 0.064 0.000 1.970 476 C HN 0.605 nan 8.230 nan 0.000 0.452 477 V N 6.930 126.835 119.914 -0.014 0.000 2.432 477 V HA 0.383 4.502 4.120 -0.001 0.000 0.271 477 V C 0.173 176.242 176.094 -0.042 0.000 1.046 477 V CA -0.050 62.221 62.300 -0.048 0.000 0.945 477 V CB 1.254 33.031 31.823 -0.077 0.000 0.992 477 V HN 0.716 nan 8.190 nan 0.000 0.471 478 V N 7.131 127.015 119.914 -0.051 0.000 2.417 478 V HA 0.515 4.634 4.120 -0.001 0.000 0.291 478 V C -0.151 175.870 176.094 -0.122 0.000 1.024 478 V CA -0.420 61.853 62.300 -0.045 0.000 0.861 478 V CB 1.763 33.584 31.823 -0.003 0.000 0.985 478 V HN 0.671 nan 8.190 nan 0.000 0.436 479 I N 6.229 126.750 120.570 -0.082 0.000 2.406 479 I HA 0.723 4.892 4.170 -0.001 0.000 0.290 479 I C -0.190 175.895 176.117 -0.055 0.000 0.999 479 I CA -0.194 61.037 61.300 -0.115 0.000 1.124 479 I CB 1.370 39.343 38.000 -0.044 0.000 1.289 479 I HN 1.013 nan 8.210 nan 0.000 0.441 480 H N 3.931 122.972 119.070 -0.048 0.000 2.865 480 H HA 0.775 5.330 4.556 -0.001 0.000 0.265 480 H C -1.147 174.130 175.328 -0.086 0.000 1.477 480 H CA -0.996 55.009 56.048 -0.070 0.000 1.157 480 H CB 0.434 30.139 29.762 -0.095 0.000 1.858 480 H HN 0.543 nan 8.280 nan 0.000 0.594 481 A N 0.361 123.252 122.820 0.117 0.000 2.287 481 A HA 0.452 4.771 4.320 -0.001 0.000 0.273 481 A C -0.123 177.506 177.584 0.075 0.000 1.091 481 A CA 0.102 52.129 52.037 -0.017 0.000 0.817 481 A CB -0.185 18.732 19.000 -0.138 0.000 1.069 481 A HN 0.834 nan 8.150 nan 0.000 0.492 482 D N -0.999 119.402 120.400 0.002 0.000 2.398 482 D HA 0.038 4.677 4.640 -0.001 0.000 0.264 482 D C 0.566 176.890 176.300 0.040 0.000 1.263 482 D CA 0.065 54.111 54.000 0.076 0.000 1.037 482 D CB -0.121 40.717 40.800 0.063 0.000 1.101 482 D HN 0.556 nan 8.370 nan 0.000 0.551 483 H N -1.412 117.648 119.070 -0.017 0.000 2.553 483 H HA 0.054 4.609 4.556 -0.001 0.000 0.269 483 H C 1.133 176.440 175.328 -0.035 0.000 1.011 483 H CA 0.299 56.331 56.048 -0.027 0.000 1.150 483 H CB 0.689 30.438 29.762 -0.022 0.000 1.339 483 H HN 0.384 nan 8.280 nan 0.000 0.604 484 K N 0.627 121.054 120.400 0.044 0.000 2.312 484 K HA 0.081 4.400 4.320 -0.001 0.000 0.206 484 K C 0.545 177.118 176.600 -0.046 0.000 1.121 484 K CA 0.137 56.426 56.287 0.004 0.000 0.923 484 K CB 0.689 33.196 32.500 0.011 0.000 1.162 484 K HN -0.109 nan 8.250 nan 0.000 0.478 485 V N 3.944 123.802 119.914 -0.093 0.000 2.673 485 V HA 0.014 4.134 4.120 -0.001 0.000 0.303 485 V C -0.099 175.870 176.094 -0.209 0.000 1.046 485 V CA 0.421 62.607 62.300 -0.189 0.000 1.126 485 V CB 0.958 32.568 31.823 -0.355 0.000 0.934 485 V HN 0.226 nan 8.190 nan 0.000 0.487 486 K N 2.835 123.130 120.400 -0.174 0.000 2.371 486 K HA 0.671 4.990 4.320 -0.001 0.000 0.251 486 K C 0.742 177.311 176.600 -0.051 0.000 0.934 486 K CA 0.010 56.231 56.287 -0.110 0.000 0.798 486 K CB 1.758 34.233 32.500 -0.043 0.000 1.204 486 K HN 0.863 nan 8.250 nan 0.000 0.427 487 G N 1.215 110.012 108.800 -0.005 0.000 2.284 487 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 487 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 487 G C -0.382 174.651 174.900 0.222 0.000 1.009 487 G CA 0.554 45.732 45.100 0.129 0.000 0.625 487 G HN 0.662 nan 8.290 nan 0.000 0.501 488 Y N -2.364 117.944 120.300 0.013 0.000 2.725 488 Y HA 0.785 5.334 4.550 -0.001 0.000 0.333 488 Y C -0.259 175.652 175.900 0.018 0.000 1.242 488 Y CA -1.213 56.897 58.100 0.017 0.000 1.059 488 Y CB 0.730 39.201 38.460 0.019 0.000 1.306 488 Y HN 0.971 nan 8.280 nan 0.000 0.454 489 A N 1.279 124.165 122.820 0.110 0.000 2.252 489 A HA 0.350 4.670 4.320 -0.001 0.000 0.309 489 A C -0.049 177.577 177.584 0.069 0.000 1.285 489 A CA -0.238 51.807 52.037 0.014 0.000 0.900 489 A CB -0.729 18.299 19.000 0.046 0.000 1.157 489 A HN 0.947 nan 8.150 nan 0.000 0.536 490 N N 1.701 120.359 118.700 -0.070 0.000 2.236 490 N HA 0.061 4.801 4.740 -0.001 0.000 0.196 490 N C 0.230 175.737 175.510 -0.006 0.000 1.114 490 N CA -0.080 52.987 53.050 0.028 0.000 0.859 490 N CB 0.320 38.786 38.487 -0.034 0.000 0.982 490 N HN 0.678 nan 8.380 nan 0.000 0.493 491 Q N 0.410 120.173 119.800 -0.062 0.000 2.397 491 Q HA 0.367 4.706 4.340 -0.001 0.000 0.275 491 Q C -1.565 174.340 176.000 -0.159 0.000 1.090 491 Q CA -0.702 55.039 55.803 -0.105 0.000 0.809 491 Q CB 2.185 30.846 28.738 -0.127 0.000 1.362 491 Q HN 0.135 nan 8.270 nan 0.000 0.431 492 T N 3.659 118.132 114.554 -0.136 0.000 2.876 492 T HA 0.646 4.995 4.350 -0.001 0.000 0.289 492 T C -1.209 173.408 174.700 -0.138 0.000 1.014 492 T CA -0.852 61.161 62.100 -0.145 0.000 0.986 492 T CB 1.041 69.852 68.868 -0.095 0.000 1.021 492 T HN 0.648 nan 8.240 nan 0.000 0.458 493 R N 1.892 122.305 120.500 -0.145 0.000 2.673 493 R HA 0.651 4.990 4.340 -0.001 0.000 0.281 493 R C -1.477 174.771 176.300 -0.087 0.000 0.991 493 R CA -0.942 55.095 56.100 -0.104 0.000 0.896 493 R CB 1.419 31.665 30.300 -0.089 0.000 1.201 493 R HN 0.515 nan 8.270 nan 0.000 0.457 494 I N 4.368 124.883 120.570 -0.093 0.000 2.297 494 I HA 0.222 4.391 4.170 -0.001 0.000 0.291 494 I C -0.572 175.512 176.117 -0.055 0.000 1.033 494 I CA -1.038 60.197 61.300 -0.108 0.000 1.253 494 I CB 1.063 38.930 38.000 -0.222 0.000 1.396 494 I HN 0.456 nan 8.210 nan 0.000 0.476 495 L N 5.793 127.026 121.223 0.016 0.000 2.342 495 L HA 0.638 4.977 4.340 -0.001 0.000 0.271 495 L C -0.624 176.342 176.870 0.160 0.000 1.008 495 L CA -0.944 53.937 54.840 0.069 0.000 0.818 495 L CB 1.060 43.147 42.059 0.047 0.000 1.296 495 L HN 0.355 nan 8.230 nan 0.000 0.427 496 L N 3.596 124.920 121.223 0.169 0.000 2.315 496 L HA 0.523 4.863 4.340 -0.001 0.000 0.283 496 L C 0.062 176.976 176.870 0.072 0.000 1.089 496 L CA -0.150 54.784 54.840 0.157 0.000 0.833 496 L CB 0.966 43.100 42.059 0.126 0.000 1.170 496 L HN 0.656 nan 8.230 nan 0.000 0.442 497 V N 2.363 122.305 119.914 0.047 0.000 2.583 497 V HA 0.489 4.608 4.120 -0.001 0.000 0.287 497 V C 0.233 176.333 176.094 0.010 0.000 1.051 497 V CA -0.565 61.753 62.300 0.030 0.000 1.010 497 V CB 0.758 32.600 31.823 0.031 0.000 0.988 497 V HN 0.868 nan 8.190 nan 0.000 0.478 498 E N 0.000 120.208 120.200 0.014 0.000 2.725 498 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 498 E CA 0.000 56.404 56.400 0.006 0.000 0.976 498 E CB 0.000 29.706 29.700 0.010 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440