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_C 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 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 Q N 0.766 120.557 119.800 -0.015 0.000 2.084 2 Q HA 0.051 4.390 4.340 -0.002 0.000 0.202 2 Q C 1.745 177.762 176.000 0.028 0.000 0.978 2 Q CA 2.266 58.065 55.803 -0.006 0.000 0.844 2 Q CB -0.560 28.146 28.738 -0.053 0.000 0.898 2 Q HN 0.740 nan 8.270 nan 0.000 0.426 3 L N -0.482 120.744 121.223 0.005 0.000 2.017 3 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 3 L C 2.135 179.012 176.870 0.012 0.000 1.073 3 L CA 1.581 56.420 54.840 -0.001 0.000 0.745 3 L CB -0.539 41.514 42.059 -0.010 0.000 0.894 3 L HN 0.343 nan 8.230 nan 0.000 0.432 4 A N -1.303 121.533 122.820 0.028 0.000 1.933 4 A HA -0.319 4.000 4.320 -0.002 0.000 0.218 4 A C 2.058 179.672 177.584 0.051 0.000 1.175 4 A CA 1.868 53.925 52.037 0.033 0.000 0.628 4 A CB -0.938 18.084 19.000 0.037 0.000 0.814 4 A HN 0.684 nan 8.150 nan 0.000 0.444 5 H N 0.645 119.705 119.070 -0.016 0.000 2.353 5 H HA -0.097 4.457 4.556 -0.002 0.000 0.300 5 H C 1.863 177.178 175.328 -0.023 0.000 1.090 5 H CA 2.004 58.045 56.048 -0.011 0.000 1.327 5 H CB -0.128 29.627 29.762 -0.012 0.000 1.383 5 H HN 0.412 nan 8.280 nan 0.000 0.508 6 N N 0.293 118.957 118.700 -0.060 0.000 2.205 6 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 6 N C 1.873 177.307 175.510 -0.127 0.000 1.015 6 N CA 1.235 54.215 53.050 -0.118 0.000 0.862 6 N CB -0.275 38.174 38.487 -0.063 0.000 0.986 6 N HN 0.436 nan 8.380 nan 0.000 0.429 7 L N 0.312 121.482 121.223 -0.089 0.000 2.291 7 L HA -0.039 4.300 4.340 -0.002 0.000 0.214 7 L C 2.017 178.837 176.870 -0.083 0.000 1.120 7 L CA 1.223 56.022 54.840 -0.068 0.000 0.799 7 L CB -0.786 41.251 42.059 -0.037 0.000 0.925 7 L HN 0.285 nan 8.230 nan 0.000 0.446 8 T N -2.596 111.881 114.554 -0.129 0.000 3.113 8 T HA 0.150 4.499 4.350 -0.002 0.000 0.256 8 T C 0.780 175.394 174.700 -0.143 0.000 1.131 8 T CA -0.116 61.911 62.100 -0.122 0.000 1.074 8 T CB -0.264 68.531 68.868 -0.121 0.000 0.944 8 T HN 0.056 nan 8.240 nan 0.000 0.516 9 L N 1.662 122.778 121.223 -0.179 0.000 2.436 9 L HA 0.544 4.883 4.340 -0.002 0.000 0.265 9 L C 0.462 177.272 176.870 -0.099 0.000 1.168 9 L CA -0.577 54.176 54.840 -0.145 0.000 0.815 9 L CB 1.131 43.099 42.059 -0.151 0.000 1.109 9 L HN 0.162 nan 8.230 nan 0.000 0.462 10 S N 0.446 116.093 115.700 -0.088 0.000 2.549 10 S HA 0.437 4.906 4.470 -0.002 0.000 0.280 10 S C 0.508 175.003 174.600 -0.175 0.000 1.109 10 S CA -0.834 57.295 58.200 -0.117 0.000 0.905 10 S CB 1.497 64.673 63.200 -0.039 0.000 1.081 10 S HN 0.546 nan 8.310 nan 0.000 0.477 11 I N 0.628 120.974 120.570 -0.375 0.000 2.617 11 I HA 0.210 4.378 4.170 -0.002 0.000 0.256 11 I C 0.776 176.686 176.117 -0.345 0.000 1.167 11 I CA 1.007 62.058 61.300 -0.415 0.000 1.469 11 I CB -0.337 37.339 38.000 -0.539 0.000 1.098 11 I HN 0.486 nan 8.210 nan 0.000 0.436 12 F N 1.248 121.203 119.950 0.007 0.000 2.797 12 F HA 0.242 4.767 4.527 -0.002 0.000 0.302 12 F C 0.654 176.458 175.800 0.006 0.000 1.130 12 F CA -0.714 57.289 58.000 0.006 0.000 1.387 12 F CB -1.051 37.952 39.000 0.004 0.000 1.107 12 F HN -0.030 nan 8.300 nan 0.000 0.577 13 D N 3.385 123.847 120.400 0.103 0.000 2.425 13 D HA 0.080 4.719 4.640 -0.002 0.000 0.247 13 D C -1.833 174.503 176.300 0.060 0.000 1.147 13 D CA -0.785 53.259 54.000 0.072 0.000 0.879 13 D CB 0.723 41.545 40.800 0.036 0.000 1.179 13 D HN 0.061 nan 8.370 nan 0.000 0.456 14 P HA 0.075 nan 4.420 nan 0.000 0.274 14 P C -0.080 177.236 177.300 0.027 0.000 1.237 14 P CA -0.529 62.596 63.100 0.042 0.000 0.793 14 P CB 0.717 32.442 31.700 0.041 0.000 0.977 15 V N -1.576 118.346 119.914 0.014 0.000 3.369 15 V HA 0.760 4.879 4.120 -0.002 0.000 0.309 15 V C 0.375 176.461 176.094 -0.013 0.000 1.069 15 V CA -1.042 61.254 62.300 -0.008 0.000 1.042 15 V CB -0.146 31.663 31.823 -0.023 0.000 1.192 15 V HN 0.735 nan 8.190 nan 0.000 0.447 16 A N 0.889 123.671 122.820 -0.062 0.000 2.351 16 A HA 0.327 4.646 4.320 -0.002 0.000 0.257 16 A C 1.029 178.608 177.584 -0.010 0.000 1.087 16 A CA 0.000 51.990 52.037 -0.078 0.000 0.798 16 A CB -0.451 18.365 19.000 -0.306 0.000 1.033 16 A HN 1.080 nan 8.150 nan 0.000 0.488 17 N N -0.465 118.305 118.700 0.117 0.000 2.571 17 N HA 0.055 4.794 4.740 -0.002 0.000 0.189 17 N C -0.332 175.383 175.510 0.342 0.000 1.154 17 N CA 0.551 53.730 53.050 0.216 0.000 0.907 17 N CB -0.231 38.415 38.487 0.266 0.000 0.977 17 N HN 0.742 nan 8.380 nan 0.000 0.449 18 Y N -1.947 118.389 120.300 0.059 0.000 2.544 18 Y HA 0.495 5.044 4.550 -0.002 0.000 0.342 18 Y C -1.094 174.812 175.900 0.010 0.000 1.062 18 Y CA -1.648 56.478 58.100 0.044 0.000 1.023 18 Y CB 1.176 39.590 38.460 -0.078 0.000 1.308 18 Y HN -0.254 nan 8.280 nan 0.000 0.457 19 R N 2.134 122.629 120.500 -0.008 0.000 2.346 19 R HA 0.723 5.062 4.340 -0.002 0.000 0.311 19 R C 0.052 176.369 176.300 0.028 0.000 0.983 19 R CA 0.245 56.291 56.100 -0.088 0.000 0.880 19 R CB 1.624 31.913 30.300 -0.019 0.000 1.100 19 R HN 1.067 nan 8.270 nan 0.000 0.453 20 A N 4.038 126.833 122.820 -0.041 0.000 1.911 20 A HA 0.228 4.547 4.320 -0.002 0.000 0.212 20 A C 0.807 178.411 177.584 0.032 0.000 1.189 20 A CA 0.765 52.843 52.037 0.070 0.000 0.639 20 A CB -0.114 18.917 19.000 0.052 0.000 0.839 20 A HN 0.747 nan 8.150 nan 0.000 0.449 21 A N 0.532 123.346 122.820 -0.010 0.000 2.425 21 A HA 0.524 4.843 4.320 -0.002 0.000 0.242 21 A C 0.219 177.811 177.584 0.014 0.000 1.077 21 A CA -0.223 51.809 52.037 -0.009 0.000 0.781 21 A CB 0.179 19.159 19.000 -0.034 0.000 1.020 21 A HN 0.377 nan 8.150 nan 0.000 0.494 22 R N 0.589 121.100 120.500 0.018 0.000 2.589 22 R HA 0.577 4.916 4.340 -0.002 0.000 0.293 22 R C -1.107 175.211 176.300 0.032 0.000 0.963 22 R CA -0.442 55.678 56.100 0.034 0.000 0.905 22 R CB 1.349 31.674 30.300 0.043 0.000 1.144 22 R HN 0.683 nan 8.270 nan 0.000 0.459 23 I N 3.852 124.447 120.570 0.042 0.000 2.378 23 I HA 0.411 4.580 4.170 -0.002 0.000 0.291 23 I C 0.097 176.251 176.117 0.062 0.000 0.992 23 I CA -0.640 60.686 61.300 0.044 0.000 1.154 23 I CB 1.452 39.476 38.000 0.041 0.000 1.315 23 I HN 0.307 nan 8.210 nan 0.000 0.448 24 I N 5.393 126.005 120.570 0.070 0.000 2.377 24 I HA 0.384 4.553 4.170 -0.002 0.000 0.293 24 I C -0.625 175.549 176.117 0.095 0.000 0.987 24 I CA -0.407 60.956 61.300 0.105 0.000 1.185 24 I CB 1.519 39.610 38.000 0.152 0.000 1.341 24 I HN 0.523 nan 8.210 nan 0.000 0.455 25 C N 3.300 122.659 119.300 0.098 0.000 2.379 25 C HA 0.517 4.976 4.460 -0.002 0.000 0.323 25 C C 0.665 175.719 174.990 0.106 0.000 1.262 25 C CA -0.719 58.352 59.018 0.088 0.000 1.581 25 C CB 1.144 28.925 27.740 0.070 0.000 2.221 25 C HN 0.799 nan 8.230 nan 0.000 0.497 26 T N 2.084 116.703 114.554 0.108 0.000 2.780 26 T HA 0.538 4.887 4.350 -0.002 0.000 0.294 26 T C -0.262 174.507 174.700 0.115 0.000 0.949 26 T CA -0.322 61.855 62.100 0.128 0.000 1.074 26 T CB 0.131 69.080 68.868 0.136 0.000 0.910 26 T HN 0.432 nan 8.240 nan 0.000 0.501 27 I N 3.931 124.584 120.570 0.138 0.000 2.315 27 I HA 0.595 4.764 4.170 -0.002 0.000 0.291 27 I C 0.929 177.158 176.117 0.186 0.000 1.006 27 I CA -0.301 61.078 61.300 0.131 0.000 1.265 27 I CB 0.342 38.408 38.000 0.110 0.000 1.387 27 I HN 1.000 nan 8.210 nan 0.000 0.475 28 G N 6.739 115.630 108.800 0.152 0.000 3.166 28 G HA2 0.517 4.476 3.960 -0.002 0.000 0.267 28 G HA3 0.517 4.476 3.960 -0.002 0.000 0.267 28 G C -2.420 172.585 174.900 0.176 0.000 1.256 28 G CA -0.562 44.656 45.100 0.198 0.000 0.859 28 G HN 0.274 nan 8.290 nan 0.000 0.590 29 P HA -0.042 nan 4.420 nan 0.000 0.217 29 P C 1.962 179.293 177.300 0.052 0.000 1.148 29 P CA 1.653 64.816 63.100 0.105 0.000 0.828 29 P CB 0.206 31.934 31.700 0.047 0.000 0.783 30 S N -1.668 114.051 115.700 0.030 0.000 2.453 30 S HA -0.047 4.422 4.470 -0.002 0.000 0.231 30 S C 1.299 175.907 174.600 0.014 0.000 1.005 30 S CA 1.696 59.901 58.200 0.007 0.000 0.949 30 S CB -0.698 62.496 63.200 -0.009 0.000 0.774 30 S HN 0.358 nan 8.310 nan 0.000 0.510 31 T N -2.168 112.404 114.554 0.031 0.000 3.332 31 T HA 0.319 4.668 4.350 -0.002 0.000 0.304 31 T C 0.804 175.517 174.700 0.021 0.000 0.971 31 T CA -0.437 61.679 62.100 0.027 0.000 0.954 31 T CB 0.202 69.091 68.868 0.035 0.000 1.175 31 T HN 0.154 nan 8.240 nan 0.000 0.519 32 Q N 2.148 121.957 119.800 0.014 0.000 2.163 32 Q HA 0.081 4.420 4.340 -0.002 0.000 0.198 32 Q C 1.206 177.182 176.000 -0.040 0.000 0.954 32 Q CA 0.639 56.424 55.803 -0.030 0.000 0.851 32 Q CB 0.110 28.796 28.738 -0.086 0.000 0.928 32 Q HN 0.672 nan 8.270 nan 0.000 0.459 33 S N -0.499 115.187 115.700 -0.024 0.000 2.563 33 S HA -0.054 4.415 4.470 -0.002 0.000 0.284 33 S C 1.176 175.767 174.600 -0.016 0.000 1.331 33 S CA 0.010 58.197 58.200 -0.022 0.000 1.047 33 S CB 1.333 64.525 63.200 -0.012 0.000 0.859 33 S HN 0.239 nan 8.310 nan 0.000 0.514 34 V N 2.010 121.914 119.914 -0.016 0.000 2.332 34 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 34 V C 2.429 178.521 176.094 -0.004 0.000 1.055 34 V CA 2.369 64.663 62.300 -0.011 0.000 1.038 34 V CB -0.897 30.919 31.823 -0.012 0.000 0.651 34 V HN 0.946 nan 8.190 nan 0.000 0.450 35 E N 0.114 120.312 120.200 -0.003 0.000 2.208 35 E HA -0.042 4.307 4.350 -0.002 0.000 0.193 35 E C 2.199 178.801 176.600 0.005 0.000 0.988 35 E CA 1.308 57.708 56.400 0.001 0.000 0.828 35 E CB -0.416 29.284 29.700 0.000 0.000 0.763 35 E HN 0.722 nan 8.360 nan 0.000 0.478 36 A N 0.670 123.492 122.820 0.003 0.000 1.970 36 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 36 A C 2.272 179.864 177.584 0.013 0.000 1.170 36 A CA 0.518 52.559 52.037 0.008 0.000 0.645 36 A CB -0.393 18.610 19.000 0.006 0.000 0.816 36 A HN 0.151 nan 8.150 nan 0.000 0.447 37 L N -0.654 120.575 121.223 0.010 0.000 2.156 37 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 37 L C 2.485 179.364 176.870 0.016 0.000 1.095 37 L CA 1.111 55.959 54.840 0.014 0.000 0.770 37 L CB -0.268 41.795 42.059 0.007 0.000 0.914 37 L HN 0.323 nan 8.230 nan 0.000 0.439 38 K N -0.103 120.305 120.400 0.012 0.000 2.057 38 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 38 K C 2.107 178.719 176.600 0.019 0.000 1.050 38 K CA 1.331 57.627 56.287 0.014 0.000 0.935 38 K CB -0.439 32.067 32.500 0.010 0.000 0.715 38 K HN 0.381 nan 8.250 nan 0.000 0.439 39 G N 1.608 110.419 108.800 0.020 0.000 2.418 39 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 39 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 39 G C 1.449 176.368 174.900 0.030 0.000 1.158 39 G CA 0.463 45.578 45.100 0.024 0.000 0.771 39 G HN 0.040 nan 8.290 nan 0.000 0.545 40 L N 0.694 121.935 121.223 0.031 0.000 1.994 40 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 40 L C 2.887 179.779 176.870 0.037 0.000 1.071 40 L CA 1.199 56.061 54.840 0.037 0.000 0.745 40 L CB -0.705 41.376 42.059 0.037 0.000 0.892 40 L HN 0.230 nan 8.230 nan 0.000 0.431 41 I N -1.184 119.405 120.570 0.033 0.000 2.163 41 I HA -0.363 3.806 4.170 -0.002 0.000 0.243 41 I C 2.443 178.581 176.117 0.035 0.000 1.085 41 I CA 1.300 62.620 61.300 0.034 0.000 1.347 41 I CB -0.358 37.660 38.000 0.029 0.000 1.044 41 I HN 0.385 nan 8.210 nan 0.000 0.408 42 Q N -0.090 119.728 119.800 0.031 0.000 2.224 42 Q HA -0.120 4.219 4.340 -0.002 0.000 0.203 42 Q C 2.325 178.343 176.000 0.030 0.000 0.970 42 Q CA 1.369 57.190 55.803 0.030 0.000 0.865 42 Q CB -0.021 28.732 28.738 0.025 0.000 0.922 42 Q HN 0.428 nan 8.270 nan 0.000 0.445 43 S N -1.108 114.611 115.700 0.033 0.000 2.436 43 S HA 0.058 4.527 4.470 -0.002 0.000 0.228 43 S C 1.210 175.831 174.600 0.034 0.000 1.014 43 S CA 0.947 59.167 58.200 0.033 0.000 0.950 43 S CB 0.553 63.778 63.200 0.041 0.000 0.784 43 S HN 0.622 nan 8.310 nan 0.000 0.504 44 G N 0.743 109.566 108.800 0.039 0.000 2.789 44 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.218 44 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.218 44 G C -0.033 174.895 174.900 0.047 0.000 0.980 44 G CA -0.436 44.690 45.100 0.042 0.000 0.848 44 G HN 0.336 nan 8.290 nan 0.000 0.591 45 M N 1.425 121.053 119.600 0.047 0.000 2.238 45 M HA 0.493 4.972 4.480 -0.002 0.000 0.350 45 M C 1.021 177.351 176.300 0.051 0.000 1.321 45 M CA 0.768 56.098 55.300 0.050 0.000 1.097 45 M CB 0.959 33.587 32.600 0.048 0.000 1.713 45 M HN -0.021 nan 8.290 nan 0.000 0.455 46 S N 3.051 118.784 115.700 0.056 0.000 2.539 46 S HA 0.246 4.715 4.470 -0.002 0.000 0.226 46 S C -0.315 174.318 174.600 0.055 0.000 1.054 46 S CA -0.282 57.952 58.200 0.056 0.000 0.910 46 S CB 0.698 63.934 63.200 0.060 0.000 0.818 46 S HN 0.635 nan 8.310 nan 0.000 0.490 47 V N 1.599 121.554 119.914 0.067 0.000 2.638 47 V HA 0.771 4.890 4.120 -0.002 0.000 0.306 47 V C -0.707 175.430 176.094 0.071 0.000 1.052 47 V CA -1.146 61.197 62.300 0.072 0.000 0.885 47 V CB 1.471 33.366 31.823 0.120 0.000 0.999 47 V HN 0.240 nan 8.190 nan 0.000 0.424 48 A N 4.557 127.403 122.820 0.042 0.000 2.249 48 A HA 0.706 5.025 4.320 -0.002 0.000 0.314 48 A C -0.012 177.590 177.584 0.031 0.000 1.290 48 A CA -0.506 51.558 52.037 0.046 0.000 0.893 48 A CB 0.386 19.407 19.000 0.034 0.000 1.165 48 A HN 0.817 nan 8.150 nan 0.000 0.530 49 R N 3.505 124.053 120.500 0.080 0.000 2.265 49 R HA 0.565 4.904 4.340 -0.002 0.000 0.319 49 R C -1.010 175.364 176.300 0.122 0.000 1.006 49 R CA -0.320 55.828 56.100 0.080 0.000 0.880 49 R CB 0.629 31.059 30.300 0.216 0.000 1.077 49 R HN 0.793 nan 8.270 nan 0.000 0.454 50 M N 3.914 123.572 119.600 0.098 0.000 2.066 50 M HA 0.217 4.696 4.480 -0.002 0.000 0.340 50 M C -0.251 176.155 176.300 0.176 0.000 1.053 50 M CA -0.740 54.661 55.300 0.169 0.000 0.983 50 M CB 1.423 34.125 32.600 0.170 0.000 1.520 50 M HN 0.343 nan 8.290 nan 0.000 0.428 51 N N 2.453 121.303 118.700 0.250 0.000 2.406 51 N HA 0.164 4.903 4.740 -0.002 0.000 0.251 51 N C -0.464 175.219 175.510 0.287 0.000 1.069 51 N CA -0.030 53.198 53.050 0.296 0.000 0.947 51 N CB 0.428 39.132 38.487 0.361 0.000 1.111 51 N HN 0.512 nan 8.380 nan 0.000 0.497 52 F N 1.226 121.168 119.950 -0.012 0.000 2.804 52 F HA 0.114 4.640 4.527 -0.002 0.000 0.303 52 F C 2.019 177.863 175.800 0.073 0.000 1.154 52 F CA 0.130 58.143 58.000 0.021 0.000 1.401 52 F CB 0.075 39.067 39.000 -0.013 0.000 1.106 52 F HN 0.446 nan 8.300 nan 0.000 0.568 53 S N -1.765 114.016 115.700 0.135 0.000 2.522 53 S HA -0.009 4.460 4.470 -0.002 0.000 0.227 53 S C 0.166 174.566 174.600 -0.332 0.000 0.986 53 S CA 0.491 58.626 58.200 -0.109 0.000 0.929 53 S CB -0.367 62.695 63.200 -0.231 0.000 0.769 53 S HN 0.389 nan 8.310 nan 0.000 0.529 54 H N -1.192 117.959 119.070 0.134 0.000 2.834 54 H HA 0.608 5.163 4.556 -0.002 0.000 0.369 54 H C 0.854 176.176 175.328 -0.009 0.000 1.174 54 H CA -0.115 55.961 56.048 0.047 0.000 1.165 54 H CB 1.042 30.824 29.762 0.033 0.000 1.820 54 H HN 0.183 nan 8.280 nan 0.000 0.558 55 G N 0.536 109.273 108.800 -0.105 0.000 2.552 55 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.265 55 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.265 55 G C -0.355 174.408 174.900 -0.228 0.000 1.234 55 G CA 0.067 44.915 45.100 -0.421 0.000 0.944 55 G HN 1.272 nan 8.290 nan 0.000 0.568 56 S N -3.312 112.239 115.700 -0.249 0.000 2.656 56 S HA 0.644 5.113 4.470 -0.002 0.000 0.273 56 S C 0.529 175.073 174.600 -0.094 0.000 1.168 56 S CA 0.388 58.514 58.200 -0.124 0.000 0.817 56 S CB 1.351 64.499 63.200 -0.088 0.000 1.146 56 S HN 0.865 nan 8.310 nan 0.000 0.475 57 H N 0.289 119.184 119.070 -0.291 0.000 2.390 57 H HA -0.120 4.435 4.556 -0.002 0.000 0.298 57 H C 1.980 177.145 175.328 -0.273 0.000 1.106 57 H CA 1.976 57.720 56.048 -0.507 0.000 1.297 57 H CB 0.182 29.570 29.762 -0.622 0.000 1.375 57 H HN 0.815 nan 8.280 nan 0.000 0.509 58 E N 0.444 120.644 120.200 -0.001 0.000 2.072 58 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 58 E C 1.994 178.605 176.600 0.019 0.000 0.985 58 E CA 0.716 57.137 56.400 0.036 0.000 0.801 58 E CB -0.118 29.602 29.700 0.032 0.000 0.750 58 E HN 0.462 nan 8.360 nan 0.000 0.452 59 Y N 0.812 121.015 120.300 -0.162 0.000 2.181 59 Y HA -0.247 4.302 4.550 -0.002 0.000 0.288 59 Y C 2.135 177.889 175.900 -0.243 0.000 1.146 59 Y CA 2.113 60.069 58.100 -0.240 0.000 1.164 59 Y CB -0.105 38.131 38.460 -0.373 0.000 0.982 59 Y HN 0.208 nan 8.280 nan 0.000 0.515 60 H N -0.945 118.137 119.070 0.019 0.000 2.529 60 H HA -0.070 4.485 4.556 -0.002 0.000 0.277 60 H C 1.946 177.340 175.328 0.110 0.000 0.999 60 H CA 1.241 57.304 56.048 0.025 0.000 1.256 60 H CB -0.026 29.731 29.762 -0.008 0.000 1.402 60 H HN 0.396 nan 8.280 nan 0.000 0.566 61 Q N 0.888 120.822 119.800 0.223 0.000 2.046 61 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 61 Q C 2.095 178.131 176.000 0.060 0.000 0.975 61 Q CA 1.920 57.859 55.803 0.228 0.000 0.836 61 Q CB -0.310 28.575 28.738 0.246 0.000 0.896 61 Q HN 0.255 nan 8.270 nan 0.000 0.428 62 T N -0.111 114.414 114.554 -0.047 0.000 2.699 62 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 62 T C 1.695 176.323 174.700 -0.120 0.000 1.036 62 T CA 1.837 63.866 62.100 -0.118 0.000 1.147 62 T CB -0.617 68.115 68.868 -0.226 0.000 0.862 62 T HN 0.415 nan 8.240 nan 0.000 0.446 63 T N 2.012 116.481 114.554 -0.141 0.000 2.708 63 T HA 0.018 4.367 4.350 -0.002 0.000 0.266 63 T C 1.992 176.693 174.700 0.003 0.000 1.037 63 T CA 0.970 63.031 62.100 -0.064 0.000 1.146 63 T CB -0.433 68.440 68.868 0.008 0.000 0.865 63 T HN 0.320 nan 8.240 nan 0.000 0.435 64 I N 1.757 122.353 120.570 0.043 0.000 2.127 64 I HA -0.238 3.931 4.170 -0.002 0.000 0.241 64 I C 2.409 178.524 176.117 -0.003 0.000 1.075 64 I CA 1.120 62.437 61.300 0.028 0.000 1.334 64 I CB -0.426 37.596 38.000 0.037 0.000 1.040 64 I HN 0.188 nan 8.210 nan 0.000 0.405 65 N N 0.980 119.677 118.700 -0.005 0.000 2.120 65 N HA -0.164 4.574 4.740 -0.002 0.000 0.188 65 N C 1.568 177.065 175.510 -0.020 0.000 1.024 65 N CA 1.321 54.362 53.050 -0.015 0.000 0.852 65 N CB -0.672 37.808 38.487 -0.012 0.000 1.003 65 N HN 0.371 nan 8.380 nan 0.000 0.424 66 N N 0.440 119.125 118.700 -0.026 0.000 2.171 66 N HA -0.023 4.716 4.740 -0.002 0.000 0.184 66 N C 1.898 177.398 175.510 -0.017 0.000 1.021 66 N CA 0.356 53.390 53.050 -0.026 0.000 0.854 66 N CB -0.507 37.956 38.487 -0.039 0.000 0.994 66 N HN -0.006 nan 8.380 nan 0.000 0.426 67 V N 1.648 121.555 119.914 -0.012 0.000 2.287 67 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 67 V C 2.268 178.354 176.094 -0.012 0.000 1.053 67 V CA 1.607 63.904 62.300 -0.006 0.000 1.027 67 V CB -0.374 31.449 31.823 -0.000 0.000 0.646 67 V HN 0.281 nan 8.190 nan 0.000 0.447 68 R N -0.512 119.976 120.500 -0.019 0.000 2.096 68 R HA -0.221 4.118 4.340 -0.002 0.000 0.235 68 R C 2.414 178.700 176.300 -0.023 0.000 1.127 68 R CA 1.775 57.859 56.100 -0.026 0.000 0.968 68 R CB -0.328 29.951 30.300 -0.034 0.000 0.861 68 R HN 0.596 nan 8.270 nan 0.000 0.440 69 Q N 0.243 120.031 119.800 -0.019 0.000 2.083 69 Q HA -0.088 4.251 4.340 -0.002 0.000 0.198 69 Q C 2.062 178.056 176.000 -0.011 0.000 0.969 69 Q CA 1.331 57.124 55.803 -0.016 0.000 0.838 69 Q CB 0.002 28.731 28.738 -0.015 0.000 0.900 69 Q HN 0.365 nan 8.270 nan 0.000 0.436 70 A N 0.747 123.562 122.820 -0.009 0.000 1.902 70 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 70 A C 2.222 179.806 177.584 -0.001 0.000 1.181 70 A CA 1.716 53.751 52.037 -0.003 0.000 0.623 70 A CB -0.848 18.152 19.000 0.000 0.000 0.818 70 A HN 0.529 nan 8.150 nan 0.000 0.443 71 A N -0.256 122.561 122.820 -0.004 0.000 1.872 71 A HA 0.246 4.565 4.320 -0.002 0.000 0.214 71 A C 2.512 180.092 177.584 -0.006 0.000 1.187 71 A CA 1.869 53.904 52.037 -0.003 0.000 0.614 71 A CB -1.048 17.947 19.000 -0.009 0.000 0.826 71 A HN 1.055 nan 8.150 nan 0.000 0.442 72 A N -0.101 122.711 122.820 -0.014 0.000 1.940 72 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 72 A C 1.877 179.457 177.584 -0.006 0.000 1.176 72 A CA 1.736 53.764 52.037 -0.015 0.000 0.631 72 A CB -0.543 18.444 19.000 -0.022 0.000 0.814 72 A HN 0.642 nan 8.150 nan 0.000 0.446 73 E N -0.629 119.568 120.200 -0.004 0.000 2.204 73 E HA -0.048 4.301 4.350 -0.002 0.000 0.194 73 E C 1.293 177.896 176.600 0.005 0.000 0.989 73 E CA 0.785 57.185 56.400 -0.000 0.000 0.824 73 E CB -0.122 29.578 29.700 -0.001 0.000 0.756 73 E HN 0.636 nan 8.360 nan 0.000 0.477 74 L N -0.901 120.327 121.223 0.008 0.000 2.640 74 L HA 0.246 4.585 4.340 -0.002 0.000 0.230 74 L C 1.203 178.085 176.870 0.021 0.000 1.123 74 L CA 0.145 54.994 54.840 0.015 0.000 0.900 74 L CB 0.443 42.512 42.059 0.018 0.000 1.146 74 L HN 0.198 nan 8.230 nan 0.000 0.484 75 G N 1.353 110.162 108.800 0.016 0.000 2.160 75 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.251 75 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.251 75 G C 0.202 175.119 174.900 0.028 0.000 1.008 75 G CA 0.413 45.526 45.100 0.021 0.000 0.724 75 G HN 0.285 nan 8.290 nan 0.000 0.514 76 V N -3.522 116.404 119.914 0.021 0.000 3.019 76 V HA 0.826 4.945 4.120 -0.002 0.000 0.317 76 V C -0.124 175.971 176.094 0.002 0.000 1.094 76 V CA -1.852 60.464 62.300 0.025 0.000 1.000 76 V CB 2.037 33.883 31.823 0.039 0.000 1.060 76 V HN 0.133 nan 8.190 nan 0.000 0.443 77 N N 2.734 121.434 118.700 -0.000 0.000 2.425 77 N HA 0.554 5.293 4.740 -0.002 0.000 0.268 77 N C -1.169 174.338 175.510 -0.005 0.000 0.991 77 N CA -0.294 52.743 53.050 -0.021 0.000 0.931 77 N CB 1.759 40.222 38.487 -0.039 0.000 1.130 77 N HN 0.582 nan 8.380 nan 0.000 0.493 78 I N 1.438 122.001 120.570 -0.011 0.000 2.436 78 I HA 0.324 4.493 4.170 -0.002 0.000 0.289 78 I C 0.504 176.614 176.117 -0.011 0.000 1.010 78 I CA -1.065 60.235 61.300 0.000 0.000 1.098 78 I CB 1.189 39.192 38.000 0.006 0.000 1.266 78 I HN 0.365 nan 8.210 nan 0.000 0.434 79 A N 7.643 130.461 122.820 -0.003 0.000 2.462 79 A HA 0.592 4.911 4.320 -0.002 0.000 0.243 79 A C -0.099 177.464 177.584 -0.035 0.000 1.076 79 A CA -0.031 51.996 52.037 -0.018 0.000 0.773 79 A CB 0.184 19.184 19.000 0.000 0.000 1.010 79 A HN 0.638 nan 8.150 nan 0.000 0.493 80 I N 1.529 122.059 120.570 -0.067 0.000 2.389 80 I HA 0.517 4.686 4.170 -0.002 0.000 0.288 80 I C 0.329 176.342 176.117 -0.173 0.000 0.999 80 I CA -0.184 61.063 61.300 -0.087 0.000 1.129 80 I CB 1.824 39.785 38.000 -0.065 0.000 1.288 80 I HN 0.669 nan 8.210 nan 0.000 0.444 81 A N 7.285 129.948 122.820 -0.261 0.000 2.318 81 A HA 0.651 4.970 4.320 -0.002 0.000 0.317 81 A C -0.955 176.359 177.584 -0.450 0.000 1.159 81 A CA -0.498 51.212 52.037 -0.546 0.000 0.799 81 A CB 1.202 19.515 19.000 -1.145 0.000 1.194 81 A HN 0.772 nan 8.150 nan 0.000 0.479 82 L N 2.874 123.849 121.223 -0.413 0.000 2.261 82 L HA 0.289 4.628 4.340 -0.002 0.000 0.289 82 L C -0.555 176.145 176.870 -0.283 0.000 1.059 82 L CA -0.437 54.196 54.840 -0.346 0.000 0.816 82 L CB 0.600 42.386 42.059 -0.456 0.000 1.191 82 L HN 0.690 nan 8.230 nan 0.000 0.431 83 D N 3.970 124.312 120.400 -0.097 0.000 2.347 83 D HA 0.140 4.779 4.640 -0.002 0.000 0.235 83 D C -0.179 176.168 176.300 0.078 0.000 1.149 83 D CA -0.202 53.848 54.000 0.083 0.000 0.850 83 D CB 1.170 42.102 40.800 0.220 0.000 1.061 83 D HN 0.475 nan 8.370 nan 0.000 0.487 84 T N 3.083 117.670 114.554 0.055 0.000 2.748 84 T HA 0.065 4.414 4.350 -0.002 0.000 0.304 84 T C 1.624 176.407 174.700 0.138 0.000 1.041 84 T CA -0.314 61.822 62.100 0.059 0.000 1.033 84 T CB 1.460 70.359 68.868 0.050 0.000 0.995 84 T HN 0.321 nan 8.240 nan 0.000 0.536 85 K N 0.424 120.916 120.400 0.154 0.000 2.044 85 K HA 0.258 4.577 4.320 -0.002 0.000 0.204 85 K C 1.368 178.097 176.600 0.215 0.000 1.045 85 K CA 0.764 57.155 56.287 0.173 0.000 0.951 85 K CB -0.524 32.067 32.500 0.152 0.000 0.738 85 K HN 0.927 nan 8.250 nan 0.000 0.443 86 G N 0.977 109.884 108.800 0.178 0.000 2.750 86 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.228 86 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.228 86 G C -2.667 172.324 174.900 0.151 0.000 1.367 86 G CA -0.747 44.474 45.100 0.201 0.000 0.871 86 G HN 0.054 nan 8.290 nan 0.000 0.560 87 P HA 0.281 nan 4.420 nan 0.000 0.249 87 P C -0.124 177.014 177.300 -0.270 0.000 1.737 87 P CA 0.662 63.739 63.100 -0.038 0.000 1.128 87 P CB -0.323 31.354 31.700 -0.037 0.000 1.942 88 E N 1.597 121.698 120.200 -0.166 0.000 2.299 88 E HA 0.655 5.004 4.350 -0.002 0.000 0.265 88 E C -0.961 175.558 176.600 -0.136 0.000 0.911 88 E CA -1.151 55.087 56.400 -0.270 0.000 0.789 88 E CB 1.548 31.275 29.700 0.046 0.000 1.246 88 E HN 0.038 nan 8.360 nan 0.000 0.427 89 I N 1.177 121.659 120.570 -0.147 0.000 2.404 89 I HA 0.498 4.667 4.170 -0.002 0.000 0.293 89 I C -0.024 176.104 176.117 0.018 0.000 0.992 89 I CA -1.021 60.243 61.300 -0.059 0.000 1.149 89 I CB 1.399 39.326 38.000 -0.121 0.000 1.315 89 I HN 0.337 nan 8.210 nan 0.000 0.446 90 R N 2.531 123.059 120.500 0.045 0.000 2.795 90 R HA 0.533 4.872 4.340 -0.002 0.000 0.275 90 R C -0.345 176.007 176.300 0.087 0.000 0.981 90 R CA -0.712 55.437 56.100 0.080 0.000 0.917 90 R CB 2.361 32.705 30.300 0.074 0.000 1.202 90 R HN 0.798 nan 8.270 nan 0.000 0.469 91 T N -1.629 113.013 114.554 0.146 0.000 2.754 91 T HA 0.426 4.775 4.350 -0.002 0.000 0.286 91 T C 0.901 175.698 174.700 0.161 0.000 0.997 91 T CA -0.252 61.962 62.100 0.190 0.000 0.982 91 T CB 1.028 70.059 68.868 0.272 0.000 1.027 91 T HN 0.552 nan 8.240 nan 0.000 0.529 92 G N -0.421 108.492 108.800 0.187 0.000 2.509 92 G HA2 0.493 4.452 3.960 -0.002 0.000 0.269 92 G HA3 0.493 4.452 3.960 -0.002 0.000 0.269 92 G C -0.510 174.238 174.900 -0.253 0.000 1.416 92 G CA -0.848 44.321 45.100 0.114 0.000 1.052 92 G HN 0.856 nan 8.290 nan 0.000 0.542 93 Q N -1.288 118.352 119.800 -0.266 0.000 2.193 93 Q HA 0.554 4.893 4.340 -0.002 0.000 0.246 93 Q C -1.371 174.319 176.000 -0.516 0.000 0.959 93 Q CA -0.266 55.359 55.803 -0.297 0.000 0.904 93 Q CB 1.873 30.563 28.738 -0.079 0.000 1.238 93 Q HN 0.399 nan 8.270 nan 0.000 0.469 94 F N -0.748 119.226 119.950 0.041 0.000 2.579 94 F HA 0.357 4.883 4.527 -0.002 0.000 0.324 94 F C -0.212 175.604 175.800 0.027 0.000 1.058 94 F CA -1.313 56.709 58.000 0.037 0.000 0.944 94 F CB 1.094 40.092 39.000 -0.004 0.000 1.245 94 F HN 0.139 nan 8.300 nan 0.000 0.477 95 V N 2.139 122.190 119.914 0.228 0.000 2.450 95 V HA 0.315 4.434 4.120 -0.002 0.000 0.281 95 V C 0.862 177.023 176.094 0.111 0.000 1.019 95 V CA 1.021 63.400 62.300 0.131 0.000 1.062 95 V CB 0.010 31.899 31.823 0.110 0.000 0.979 95 V HN 1.081 nan 8.190 nan 0.000 0.477 96 G N 3.999 112.844 108.800 0.075 0.000 2.143 96 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.249 96 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.249 96 G C 1.099 176.029 174.900 0.050 0.000 0.981 96 G CA 0.410 45.539 45.100 0.048 0.000 0.665 96 G HN 2.179 nan 8.290 nan 0.000 0.528 97 G N -0.747 108.107 108.800 0.090 0.000 2.234 97 G HA2 0.101 4.060 3.960 -0.002 0.000 0.260 97 G HA3 0.101 4.060 3.960 -0.002 0.000 0.260 97 G C 0.135 175.094 174.900 0.099 0.000 0.987 97 G CA 1.326 46.482 45.100 0.094 0.000 0.625 97 G HN 2.294 nan 8.290 nan 0.000 0.532 98 D N -0.942 119.478 120.400 0.033 0.000 2.643 98 D HA 0.798 5.437 4.640 -0.002 0.000 0.283 98 D C -0.436 175.659 176.300 -0.343 0.000 1.242 98 D CA 0.002 53.892 54.000 -0.182 0.000 0.863 98 D CB 1.057 41.758 40.800 -0.166 0.000 1.382 98 D HN 1.310 nan 8.370 nan 0.000 0.444 99 A N -0.001 122.438 122.820 -0.635 0.000 2.422 99 A HA 0.587 4.906 4.320 -0.002 0.000 0.302 99 A C -1.188 176.179 177.584 -0.361 0.000 1.041 99 A CA -0.779 50.956 52.037 -0.504 0.000 0.708 99 A CB 1.835 20.381 19.000 -0.757 0.000 1.257 99 A HN 0.417 nan 8.150 nan 0.000 0.414 100 V N 4.581 124.372 119.914 -0.204 0.000 2.320 100 V HA 0.241 4.360 4.120 -0.002 0.000 0.265 100 V C -0.257 175.775 176.094 -0.103 0.000 1.048 100 V CA -0.248 61.961 62.300 -0.152 0.000 0.865 100 V CB 0.492 32.255 31.823 -0.100 0.000 1.043 100 V HN 0.813 nan 8.190 nan 0.000 0.474 101 M N 4.071 123.608 119.600 -0.105 0.000 2.146 101 M HA 0.477 4.956 4.480 -0.002 0.000 0.357 101 M C -0.096 176.195 176.300 -0.014 0.000 1.261 101 M CA -0.065 55.213 55.300 -0.038 0.000 1.106 101 M CB 0.470 33.060 32.600 -0.016 0.000 1.612 101 M HN 0.567 nan 8.290 nan 0.000 0.470 102 E N 1.543 121.741 120.200 -0.004 0.000 2.199 102 E HA 0.357 4.706 4.350 -0.002 0.000 0.269 102 E C -0.597 176.003 176.600 -0.001 0.000 0.899 102 E CA -0.757 55.641 56.400 -0.004 0.000 0.772 102 E CB 2.018 31.713 29.700 -0.007 0.000 1.155 102 E HN 0.497 nan 8.360 nan 0.000 0.408 103 R N 2.396 122.894 120.500 -0.003 0.000 2.494 103 R HA -0.010 4.329 4.340 -0.002 0.000 0.291 103 R C 0.731 177.027 176.300 -0.007 0.000 0.953 103 R CA 1.759 57.855 56.100 -0.006 0.000 1.098 103 R CB -0.238 30.057 30.300 -0.009 0.000 0.911 103 R HN 0.852 nan 8.270 nan 0.000 0.407 104 G N 2.004 110.799 108.800 -0.009 0.000 2.217 104 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.246 104 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.246 104 G C 0.141 175.033 174.900 -0.013 0.000 0.990 104 G CA 0.028 45.122 45.100 -0.011 0.000 0.627 104 G HN 0.946 nan 8.290 nan 0.000 0.522 105 A N 0.256 123.069 122.820 -0.011 0.000 2.366 105 A HA 0.735 5.054 4.320 -0.002 0.000 0.249 105 A C 0.814 178.378 177.584 -0.035 0.000 1.084 105 A CA 1.300 53.330 52.037 -0.012 0.000 0.794 105 A CB 0.430 19.431 19.000 0.003 0.000 1.034 105 A HN 1.863 nan 8.150 nan 0.000 0.491 106 T N -1.568 112.953 114.554 -0.056 0.000 2.855 106 T HA 0.590 4.939 4.350 -0.002 0.000 0.281 106 T C -0.261 174.334 174.700 -0.175 0.000 1.007 106 T CA -0.144 61.872 62.100 -0.141 0.000 1.009 106 T CB 0.335 69.091 68.868 -0.186 0.000 0.983 106 T HN 1.720 nan 8.240 nan 0.000 0.455 107 C N 2.227 121.361 119.300 -0.277 0.000 3.171 107 C HA 0.844 5.303 4.460 -0.002 0.000 0.308 107 C C -1.567 173.135 174.990 -0.480 0.000 1.334 107 C CA -1.357 57.528 59.018 -0.221 0.000 1.473 107 C CB 0.015 27.783 27.740 0.047 0.000 1.866 107 C HN 0.917 nan 8.230 nan 0.000 0.465 108 Y N 1.215 121.455 120.300 -0.101 0.000 2.335 108 Y HA 0.589 5.138 4.550 -0.002 0.000 0.338 108 Y C 0.503 176.185 175.900 -0.362 0.000 0.977 108 Y CA -0.824 57.161 58.100 -0.192 0.000 1.114 108 Y CB 1.737 40.098 38.460 -0.165 0.000 1.182 108 Y HN 0.791 nan 8.280 nan 0.000 0.463 109 V N 0.352 120.089 119.914 -0.296 0.000 2.435 109 V HA 0.811 4.930 4.120 -0.002 0.000 0.290 109 V C -0.324 175.603 176.094 -0.278 0.000 1.030 109 V CA -0.302 61.703 62.300 -0.491 0.000 0.881 109 V CB 1.390 32.893 31.823 -0.534 0.000 0.983 109 V HN 0.800 nan 8.190 nan 0.000 0.445 110 T N 2.300 116.695 114.554 -0.266 0.000 2.907 110 T HA 0.583 4.932 4.350 -0.002 0.000 0.292 110 T C 0.718 175.385 174.700 -0.054 0.000 1.043 110 T CA 0.285 62.289 62.100 -0.160 0.000 1.003 110 T CB 1.924 70.627 68.868 -0.276 0.000 1.084 110 T HN 1.150 nan 8.240 nan 0.000 0.483 111 T N -0.160 114.395 114.554 0.001 0.000 3.134 111 T HA 0.249 4.598 4.350 -0.002 0.000 0.260 111 T C 0.201 175.070 174.700 0.282 0.000 1.027 111 T CA -0.411 61.714 62.100 0.041 0.000 0.913 111 T CB -0.079 68.772 68.868 -0.027 0.000 1.046 111 T HN 0.489 nan 8.240 nan 0.000 0.553 112 D N 2.941 123.520 120.400 0.298 0.000 2.339 112 D HA 0.226 4.865 4.640 -0.002 0.000 0.256 112 D C -1.750 174.736 176.300 0.311 0.000 1.214 112 D CA -2.427 51.752 54.000 0.298 0.000 0.877 112 D CB 1.855 42.839 40.800 0.306 0.000 1.111 112 D HN 0.036 nan 8.370 nan 0.000 0.478 113 P HA 0.002 nan 4.420 nan 0.000 0.234 113 P C 0.787 177.937 177.300 -0.250 0.000 1.167 113 P CA 0.482 63.424 63.100 -0.262 0.000 0.763 113 P CB 0.212 31.846 31.700 -0.110 0.000 0.835 114 A N -1.090 121.676 122.820 -0.091 0.000 2.019 114 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 114 A C 1.458 178.845 177.584 -0.328 0.000 1.164 114 A CA 1.177 53.092 52.037 -0.203 0.000 0.644 114 A CB -1.548 17.319 19.000 -0.222 0.000 0.805 114 A HN 0.151 nan 8.150 nan 0.000 0.449 115 F N -0.622 119.246 119.950 -0.136 0.000 2.732 115 F HA 0.315 4.841 4.527 -0.002 0.000 0.303 115 F C 2.207 177.909 175.800 -0.162 0.000 1.110 115 F CA 0.189 58.143 58.000 -0.076 0.000 1.355 115 F CB -0.058 38.973 39.000 0.051 0.000 1.081 115 F HN 0.235 nan 8.300 nan 0.000 0.565 116 A N -0.292 122.339 122.820 -0.315 0.000 2.015 116 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 116 A C 1.798 179.275 177.584 -0.178 0.000 1.163 116 A CA 1.893 53.643 52.037 -0.478 0.000 0.646 116 A CB -0.298 18.246 19.000 -0.761 0.000 0.806 116 A HN 0.213 nan 8.150 nan 0.000 0.448 117 D N -0.981 119.334 120.400 -0.142 0.000 2.394 117 D HA 0.093 4.732 4.640 -0.002 0.000 0.226 117 D C 0.498 176.758 176.300 -0.067 0.000 0.990 117 D CA 0.770 54.710 54.000 -0.100 0.000 0.902 117 D CB 0.098 40.841 40.800 -0.095 0.000 1.038 117 D HN 0.290 nan 8.370 nan 0.000 0.499 118 K N 1.335 121.711 120.400 -0.040 0.000 2.724 118 K HA 0.419 4.738 4.320 -0.002 0.000 0.198 118 K C 0.180 176.845 176.600 0.108 0.000 1.099 118 K CA -0.327 55.970 56.287 0.018 0.000 1.025 118 K CB 1.504 34.003 32.500 -0.002 0.000 1.509 118 K HN -0.064 nan 8.250 nan 0.000 0.564 119 G N 0.763 109.612 108.800 0.082 0.000 2.507 119 G HA2 0.317 4.276 3.960 -0.002 0.000 0.271 119 G HA3 0.317 4.276 3.960 -0.002 0.000 0.271 119 G C 0.197 175.348 174.900 0.417 0.000 1.189 119 G CA -0.078 45.165 45.100 0.238 0.000 0.859 119 G HN 0.335 nan 8.290 nan 0.000 0.542 120 T N -2.563 112.282 114.554 0.485 0.000 2.693 120 T HA 0.407 4.756 4.350 -0.002 0.000 0.278 120 T C 1.250 176.176 174.700 0.376 0.000 0.994 120 T CA -0.390 61.940 62.100 0.383 0.000 1.033 120 T CB 1.625 70.644 68.868 0.251 0.000 1.342 120 T HN 0.544 nan 8.240 nan 0.000 0.538 121 K N -0.003 120.517 120.400 0.200 0.000 2.362 121 K HA -0.032 4.287 4.320 -0.002 0.000 0.200 121 K C 0.723 177.462 176.600 0.233 0.000 1.046 121 K CA 1.333 57.710 56.287 0.150 0.000 0.952 121 K CB -0.166 32.367 32.500 0.055 0.000 0.753 121 K HN 0.426 nan 8.250 nan 0.000 0.466 122 D N 0.643 121.194 120.400 0.252 0.000 2.262 122 D HA 0.033 4.672 4.640 -0.002 0.000 0.212 122 D C 0.021 176.500 176.300 0.299 0.000 0.964 122 D CA 0.767 54.914 54.000 0.246 0.000 0.875 122 D CB 0.473 41.398 40.800 0.209 0.000 0.996 122 D HN 0.126 nan 8.370 nan 0.000 0.497 123 K N 0.199 120.789 120.400 0.317 0.000 2.619 123 K HA 0.298 4.617 4.320 -0.002 0.000 0.251 123 K C -1.701 175.088 176.600 0.316 0.000 0.987 123 K CA -0.494 55.917 56.287 0.206 0.000 0.844 123 K CB 1.223 33.772 32.500 0.081 0.000 1.237 123 K HN -0.095 nan 8.250 nan 0.000 0.447 124 F N 1.130 121.164 119.950 0.140 0.000 2.629 124 F HA 0.515 5.041 4.527 -0.002 0.000 0.316 124 F C -1.502 174.379 175.800 0.135 0.000 1.081 124 F CA -1.348 56.749 58.000 0.162 0.000 0.954 124 F CB 0.612 39.763 39.000 0.252 0.000 1.337 124 F HN 0.362 nan 8.300 nan 0.000 0.474 125 Y N 2.483 122.915 120.300 0.220 0.000 2.304 125 Y HA 0.687 5.236 4.550 -0.002 0.000 0.328 125 Y C -0.925 175.082 175.900 0.177 0.000 1.123 125 Y CA -1.139 57.032 58.100 0.117 0.000 1.218 125 Y CB 0.838 39.370 38.460 0.120 0.000 1.207 125 Y HN 0.608 nan 8.280 nan 0.000 0.495 126 I N 5.702 125.998 120.570 -0.455 0.000 2.466 126 I HA 0.170 4.339 4.170 -0.002 0.000 0.289 126 I C -0.298 175.354 176.117 -0.775 0.000 1.026 126 I CA -0.727 60.333 61.300 -0.400 0.000 1.078 126 I CB 1.884 39.812 38.000 -0.120 0.000 1.249 126 I HN 0.691 nan 8.210 nan 0.000 0.429 127 D N 4.396 124.465 120.400 -0.552 0.000 2.336 127 D HA -0.148 4.491 4.640 -0.002 0.000 0.229 127 D C 0.022 176.284 176.300 -0.064 0.000 1.061 127 D CA 0.196 53.955 54.000 -0.401 0.000 0.875 127 D CB -0.123 40.675 40.800 -0.003 0.000 0.904 127 D HN 0.310 nan 8.370 nan 0.000 0.525 128 Y N 2.078 122.271 120.300 -0.178 0.000 2.535 128 Y HA 0.179 4.728 4.550 -0.002 0.000 0.349 128 Y C 1.198 177.056 175.900 -0.071 0.000 0.992 128 Y CA -0.697 57.349 58.100 -0.090 0.000 1.248 128 Y CB 0.820 39.236 38.460 -0.074 0.000 1.124 128 Y HN -0.207 nan 8.280 nan 0.000 0.520 129 Q N 2.968 122.557 119.800 -0.352 0.000 2.197 129 Q HA -0.255 4.084 4.340 -0.002 0.000 0.207 129 Q C 1.023 176.820 176.000 -0.338 0.000 0.984 129 Q CA 1.462 57.104 55.803 -0.268 0.000 0.869 129 Q CB -0.098 28.530 28.738 -0.182 0.000 0.906 129 Q HN 0.761 nan 8.270 nan 0.000 0.426 130 N N 0.267 118.562 118.700 -0.676 0.000 2.268 130 N HA -0.026 4.713 4.740 -0.002 0.000 0.204 130 N C 1.456 176.872 175.510 -0.155 0.000 1.124 130 N CA -0.189 52.608 53.050 -0.422 0.000 0.838 130 N CB 0.285 38.512 38.487 -0.433 0.000 0.994 130 N HN 0.067 nan 8.380 nan 0.000 0.489 131 L N 1.048 122.245 121.223 -0.045 0.000 2.021 131 L HA -0.196 4.143 4.340 -0.002 0.000 0.215 131 L C 1.991 178.929 176.870 0.113 0.000 1.074 131 L CA 1.879 56.834 54.840 0.191 0.000 0.760 131 L CB -0.845 41.297 42.059 0.138 0.000 0.889 131 L HN 0.043 nan 8.230 nan 0.000 0.433 132 S N -0.712 115.029 115.700 0.069 0.000 2.419 132 S HA -0.125 4.344 4.470 -0.002 0.000 0.233 132 S C 1.626 176.306 174.600 0.134 0.000 1.016 132 S CA 1.184 59.462 58.200 0.130 0.000 0.974 132 S CB -0.288 62.975 63.200 0.106 0.000 0.786 132 S HN 0.489 nan 8.310 nan 0.000 0.492 133 K N 0.563 121.001 120.400 0.063 0.000 2.404 133 K HA 0.227 4.546 4.320 -0.002 0.000 0.194 133 K C 0.831 177.472 176.600 0.068 0.000 1.023 133 K CA 0.212 56.523 56.287 0.040 0.000 1.094 133 K CB 0.516 33.017 32.500 0.001 0.000 0.841 133 K HN 0.236 nan 8.250 nan 0.000 0.523 134 V N 0.630 120.606 119.914 0.103 0.000 3.307 134 V HA 0.008 4.127 4.120 -0.002 0.000 0.244 134 V C 0.611 176.752 176.094 0.078 0.000 1.196 134 V CA 0.069 62.431 62.300 0.104 0.000 1.132 134 V CB 1.209 33.130 31.823 0.165 0.000 0.875 134 V HN 0.038 nan 8.190 nan 0.000 0.468 135 V N -0.547 119.416 119.914 0.083 0.000 2.581 135 V HA 0.717 4.836 4.120 -0.002 0.000 0.303 135 V C -0.516 175.609 176.094 0.050 0.000 1.041 135 V CA -0.829 61.496 62.300 0.041 0.000 0.907 135 V CB 1.760 33.586 31.823 0.006 0.000 0.994 135 V HN 0.279 nan 8.190 nan 0.000 0.442 136 R N 2.758 123.261 120.500 0.006 0.000 2.803 136 R HA 0.590 4.929 4.340 -0.002 0.000 0.276 136 R C -2.860 173.389 176.300 -0.086 0.000 0.978 136 R CA -2.168 53.942 56.100 0.017 0.000 0.939 136 R CB 2.215 32.540 30.300 0.040 0.000 1.179 136 R HN 0.511 nan 8.270 nan 0.000 0.472 137 P HA -0.066 nan 4.420 nan 0.000 0.256 137 P C 0.343 177.567 177.300 -0.128 0.000 1.173 137 P CA 1.384 64.406 63.100 -0.130 0.000 0.768 137 P CB 0.415 32.068 31.700 -0.079 0.000 0.758 138 G N 2.727 111.420 108.800 -0.178 0.000 2.391 138 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.204 138 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.204 138 G C 0.270 174.929 174.900 -0.403 0.000 1.012 138 G CA -0.492 44.463 45.100 -0.242 0.000 0.651 138 G HN 0.550 nan 8.290 nan 0.000 0.494 139 N N 0.108 118.629 118.700 -0.297 0.000 2.415 139 N HA 0.443 5.182 4.740 -0.002 0.000 0.248 139 N C -0.751 174.557 175.510 -0.337 0.000 1.271 139 N CA 0.108 52.978 53.050 -0.300 0.000 0.913 139 N CB 0.332 38.746 38.487 -0.121 0.000 1.129 139 N HN 0.227 nan 8.380 nan 0.000 0.444 140 Y N 0.827 121.067 120.300 -0.101 0.000 2.342 140 Y HA 0.417 4.966 4.550 -0.002 0.000 0.334 140 Y C 0.213 175.956 175.900 -0.262 0.000 1.067 140 Y CA -0.605 57.339 58.100 -0.260 0.000 1.128 140 Y CB 0.781 38.960 38.460 -0.468 0.000 1.200 140 Y HN 0.245 nan 8.280 nan 0.000 0.464 141 I N 4.230 124.747 120.570 -0.088 0.000 2.339 141 I HA 0.244 4.413 4.170 -0.002 0.000 0.290 141 I C -1.148 174.907 176.117 -0.103 0.000 0.994 141 I CA -0.848 60.436 61.300 -0.027 0.000 1.191 141 I CB 0.664 38.677 38.000 0.023 0.000 1.343 141 I HN 0.454 nan 8.210 nan 0.000 0.458 142 Y N 6.568 126.910 120.300 0.071 0.000 2.327 142 Y HA 0.483 5.032 4.550 -0.002 0.000 0.336 142 Y C 0.169 176.110 175.900 0.068 0.000 1.035 142 Y CA -0.653 57.477 58.100 0.050 0.000 1.165 142 Y CB 0.884 39.362 38.460 0.031 0.000 1.181 142 Y HN 0.261 nan 8.280 nan 0.000 0.494 143 I N 2.985 123.666 120.570 0.185 0.000 2.545 143 I HA 0.204 4.373 4.170 -0.002 0.000 0.292 143 I C -0.394 175.804 176.117 0.136 0.000 1.040 143 I CA -0.931 60.468 61.300 0.166 0.000 1.068 143 I CB 1.607 39.707 38.000 0.166 0.000 1.251 143 I HN 0.677 nan 8.210 nan 0.000 0.424 144 D N 4.835 125.324 120.400 0.148 0.000 3.026 144 D HA -0.185 4.454 4.640 -0.002 0.000 0.248 144 D C -0.069 176.290 176.300 0.099 0.000 1.100 144 D CA 0.627 54.711 54.000 0.140 0.000 0.855 144 D CB -0.700 40.205 40.800 0.175 0.000 1.011 144 D HN 0.739 nan 8.370 nan 0.000 0.423 145 D N 0.261 120.726 120.400 0.109 0.000 2.737 145 D HA -0.156 4.483 4.640 -0.002 0.000 0.233 145 D C 1.293 177.627 176.300 0.057 0.000 1.155 145 D CA 2.556 56.603 54.000 0.079 0.000 0.667 145 D CB -1.434 39.403 40.800 0.063 0.000 1.060 145 D HN 1.179 nan 8.370 nan 0.000 0.427 146 G N -0.985 107.872 108.800 0.095 0.000 2.168 146 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.257 146 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.257 146 G C 1.242 176.167 174.900 0.040 0.000 0.997 146 G CA 0.488 45.669 45.100 0.134 0.000 0.708 146 G HN 0.551 nan 8.290 nan 0.000 0.520 147 I N -1.051 119.486 120.570 -0.054 0.000 2.315 147 I HA 0.090 4.259 4.170 -0.002 0.000 0.248 147 I C 1.377 177.352 176.117 -0.235 0.000 1.117 147 I CA 0.845 62.018 61.300 -0.212 0.000 1.404 147 I CB -0.017 37.718 38.000 -0.441 0.000 1.071 147 I HN 0.300 nan 8.210 nan 0.000 0.419 148 L N 0.966 122.099 121.223 -0.149 0.000 2.322 148 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 148 L C -0.759 176.087 176.870 -0.040 0.000 1.014 148 L CA -0.192 54.606 54.840 -0.070 0.000 0.815 148 L CB 1.304 43.386 42.059 0.038 0.000 1.247 148 L HN -0.085 nan 8.230 nan 0.000 0.421 149 I N 5.826 126.336 120.570 -0.100 0.000 2.433 149 I HA 0.383 4.552 4.170 -0.002 0.000 0.292 149 I C -0.887 175.161 176.117 -0.114 0.000 1.001 149 I CA -0.588 60.589 61.300 -0.206 0.000 1.119 149 I CB 1.755 39.503 38.000 -0.421 0.000 1.289 149 I HN 0.479 nan 8.210 nan 0.000 0.438 150 L N 5.922 127.102 121.223 -0.072 0.000 2.317 150 L HA 0.490 4.829 4.340 -0.002 0.000 0.281 150 L C -0.256 176.636 176.870 0.036 0.000 1.024 150 L CA -0.543 54.294 54.840 -0.005 0.000 0.810 150 L CB 1.594 43.669 42.059 0.027 0.000 1.240 150 L HN 0.576 nan 8.230 nan 0.000 0.427 151 Q N 2.067 121.906 119.800 0.064 0.000 2.290 151 Q HA 0.409 4.748 4.340 -0.002 0.000 0.259 151 Q C -1.031 174.926 176.000 -0.072 0.000 0.941 151 Q CA -0.743 55.091 55.803 0.052 0.000 0.912 151 Q CB 1.952 30.753 28.738 0.105 0.000 1.244 151 Q HN 0.475 nan 8.270 nan 0.000 0.441 152 V N 4.330 124.167 119.914 -0.127 0.000 2.585 152 V HA -0.055 4.064 4.120 -0.002 0.000 0.296 152 V C 0.584 176.582 176.094 -0.159 0.000 1.035 152 V CA 0.243 62.447 62.300 -0.159 0.000 1.084 152 V CB 1.147 32.858 31.823 -0.185 0.000 0.953 152 V HN 0.924 nan 8.190 nan 0.000 0.483 153 Q N 3.005 122.710 119.800 -0.158 0.000 2.499 153 Q HA 0.208 4.547 4.340 -0.002 0.000 0.213 153 Q C 0.682 176.612 176.000 -0.117 0.000 0.929 153 Q CA 0.955 56.684 55.803 -0.125 0.000 0.904 153 Q CB 0.782 29.450 28.738 -0.117 0.000 1.052 153 Q HN 1.016 nan 8.270 nan 0.000 0.589 154 S N -1.175 114.444 115.700 -0.136 0.000 2.625 154 S HA 0.437 4.906 4.470 -0.002 0.000 0.271 154 S C -1.236 173.260 174.600 -0.172 0.000 1.161 154 S CA -1.015 57.122 58.200 -0.106 0.000 0.820 154 S CB 0.646 63.837 63.200 -0.014 0.000 1.137 154 S HN 0.228 nan 8.310 nan 0.000 0.470 155 H N 1.365 120.432 119.070 -0.005 0.000 2.668 155 H HA 0.344 4.899 4.556 -0.002 0.000 0.303 155 H C 0.639 175.976 175.328 0.016 0.000 1.074 155 H CA -0.231 55.817 56.048 -0.000 0.000 1.406 155 H CB 1.148 30.905 29.762 -0.008 0.000 1.442 155 H HN 0.695 nan 8.280 nan 0.000 0.482 156 E N 2.151 122.423 120.200 0.119 0.000 2.086 156 E HA -0.059 4.290 4.350 -0.002 0.000 0.190 156 E C 0.063 176.695 176.600 0.053 0.000 0.975 156 E CA 1.094 57.545 56.400 0.085 0.000 0.813 156 E CB 0.500 30.247 29.700 0.079 0.000 0.768 156 E HN 0.792 nan 8.360 nan 0.000 0.457 157 D N -2.495 117.938 120.400 0.055 0.000 2.838 157 D HA 0.028 4.667 4.640 -0.002 0.000 0.334 157 D C 0.549 176.870 176.300 0.035 0.000 1.315 157 D CA -0.587 53.430 54.000 0.030 0.000 0.917 157 D CB 0.192 40.994 40.800 0.003 0.000 1.435 157 D HN -0.218 nan 8.370 nan 0.000 0.517 158 E N -1.019 119.186 120.200 0.008 0.000 2.187 158 E HA -0.263 4.085 4.350 -0.002 0.000 0.199 158 E C 1.334 177.942 176.600 0.013 0.000 1.004 158 E CA 1.844 58.242 56.400 -0.002 0.000 0.813 158 E CB 0.098 29.792 29.700 -0.010 0.000 0.736 158 E HN 0.438 nan 8.360 nan 0.000 0.468 159 Q N -1.345 118.464 119.800 0.015 0.000 2.280 159 Q HA 0.122 4.461 4.340 -0.002 0.000 0.228 159 Q C -0.530 175.466 176.000 -0.007 0.000 0.857 159 Q CA 0.275 56.083 55.803 0.009 0.000 0.939 159 Q CB 1.576 30.324 28.738 0.016 0.000 1.114 159 Q HN 0.031 nan 8.270 nan 0.000 0.514 160 T N 0.843 115.396 114.554 -0.002 0.000 2.829 160 T HA 0.583 4.932 4.350 -0.002 0.000 0.280 160 T C -0.689 174.022 174.700 0.018 0.000 0.999 160 T CA -0.502 61.582 62.100 -0.027 0.000 0.983 160 T CB 1.422 70.251 68.868 -0.065 0.000 0.968 160 T HN 0.010 nan 8.240 nan 0.000 0.446 161 L N 2.234 123.444 121.223 -0.020 0.000 2.341 161 L HA 0.513 4.852 4.340 -0.002 0.000 0.278 161 L C 0.338 177.176 176.870 -0.053 0.000 1.005 161 L CA -0.897 53.902 54.840 -0.068 0.000 0.818 161 L CB 1.896 43.869 42.059 -0.144 0.000 1.259 161 L HN 0.649 nan 8.230 nan 0.000 0.418 162 E N 2.386 122.548 120.200 -0.063 0.000 2.259 162 E HA 0.367 4.716 4.350 -0.002 0.000 0.281 162 E C -1.279 175.164 176.600 -0.262 0.000 1.037 162 E CA -0.440 55.812 56.400 -0.247 0.000 0.854 162 E CB 1.010 30.627 29.700 -0.138 0.000 1.051 162 E HN 0.620 nan 8.360 nan 0.000 0.409 163 C N 2.655 121.763 119.300 -0.321 0.000 2.913 163 C HA 0.595 5.054 4.460 -0.002 0.000 0.322 163 C C -0.399 174.485 174.990 -0.177 0.000 1.292 163 C CA -0.677 58.220 59.018 -0.202 0.000 1.649 163 C CB 1.925 29.574 27.740 -0.151 0.000 2.139 163 C HN 0.720 nan 8.230 nan 0.000 0.475 164 T N 1.188 115.681 114.554 -0.101 0.000 2.807 164 T HA 0.449 4.798 4.350 -0.002 0.000 0.279 164 T C -0.462 174.221 174.700 -0.029 0.000 0.993 164 T CA -0.314 61.747 62.100 -0.066 0.000 0.970 164 T CB 1.272 70.113 68.868 -0.046 0.000 0.950 164 T HN 0.438 nan 8.240 nan 0.000 0.441 165 V N 4.182 124.085 119.914 -0.019 0.000 2.439 165 V HA 0.136 4.255 4.120 -0.002 0.000 0.271 165 V C 1.858 177.946 176.094 -0.011 0.000 1.040 165 V CA 0.109 62.408 62.300 -0.002 0.000 1.002 165 V CB 0.394 32.224 31.823 0.011 0.000 1.000 165 V HN 1.185 nan 8.190 nan 0.000 0.477 166 T N 0.853 115.393 114.554 -0.022 0.000 3.054 166 T HA 0.044 4.393 4.350 -0.002 0.000 0.259 166 T C 0.617 175.292 174.700 -0.042 0.000 1.092 166 T CA 0.403 62.480 62.100 -0.039 0.000 1.121 166 T CB -0.068 68.750 68.868 -0.083 0.000 0.912 166 T HN 0.725 nan 8.240 nan 0.000 0.489 167 N N 0.056 118.736 118.700 -0.033 0.000 2.484 167 N HA 0.202 4.941 4.740 -0.002 0.000 0.269 167 N C -1.901 173.613 175.510 0.007 0.000 1.237 167 N CA -0.633 52.404 53.050 -0.023 0.000 0.838 167 N CB 1.685 40.146 38.487 -0.043 0.000 1.593 167 N HN -0.011 nan 8.380 nan 0.000 0.485 168 S N 0.610 116.319 115.700 0.015 0.000 2.499 168 S HA 0.317 4.786 4.470 -0.002 0.000 0.275 168 S C -0.800 173.856 174.600 0.095 0.000 1.257 168 S CA -0.037 58.181 58.200 0.031 0.000 1.050 168 S CB -0.444 62.760 63.200 0.007 0.000 0.937 168 S HN 0.725 nan 8.310 nan 0.000 0.490 169 H N 0.831 119.869 119.070 -0.054 0.000 3.140 169 H HA 0.291 4.846 4.556 -0.002 0.000 0.336 169 H C -1.162 174.114 175.328 -0.087 0.000 1.142 169 H CA -0.298 55.714 56.048 -0.061 0.000 1.308 169 H CB 0.782 30.516 29.762 -0.047 0.000 1.970 169 H HN 0.481 nan 8.280 nan 0.000 0.521 170 T N 6.142 120.335 114.554 -0.601 0.000 2.771 170 T HA 0.443 4.792 4.350 -0.002 0.000 0.291 170 T C 0.272 174.594 174.700 -0.629 0.000 0.954 170 T CA -0.494 61.310 62.100 -0.494 0.000 1.045 170 T CB -0.210 68.462 68.868 -0.327 0.000 0.917 170 T HN 0.475 nan 8.240 nan 0.000 0.484 171 I N 0.200 120.492 120.570 -0.462 0.000 2.441 171 I HA 0.707 4.876 4.170 -0.002 0.000 0.295 171 I C 0.130 176.019 176.117 -0.379 0.000 0.994 171 I CA -0.716 60.367 61.300 -0.362 0.000 1.144 171 I CB 1.797 39.616 38.000 -0.302 0.000 1.314 171 I HN 0.348 nan 8.210 nan 0.000 0.445 172 S N 3.122 118.737 115.700 -0.142 0.000 2.713 172 S HA 0.249 4.718 4.470 -0.002 0.000 0.277 172 S C -0.365 174.363 174.600 0.214 0.000 1.168 172 S CA -0.601 57.589 58.200 -0.016 0.000 0.994 172 S CB 0.561 63.766 63.200 0.009 0.000 1.054 172 S HN 0.665 nan 8.310 nan 0.000 0.555 173 D N 1.814 122.391 120.400 0.295 0.000 2.478 173 D HA 0.020 4.659 4.640 -0.002 0.000 0.234 173 D C 0.368 176.843 176.300 0.292 0.000 1.154 173 D CA 0.415 54.618 54.000 0.338 0.000 0.874 173 D CB 0.080 40.993 40.800 0.187 0.000 1.198 173 D HN 0.569 nan 8.370 nan 0.000 0.455 174 R N -0.232 120.401 120.500 0.222 0.000 2.955 174 R HA -0.279 4.060 4.340 -0.002 0.000 0.239 174 R C -0.568 175.879 176.300 0.246 0.000 0.848 174 R CA 0.300 56.515 56.100 0.192 0.000 0.586 174 R CB -1.321 29.045 30.300 0.111 0.000 1.098 174 R HN 0.139 nan 8.270 nan 0.000 0.499 175 R N 1.286 121.940 120.500 0.257 0.000 2.623 175 R HA 0.163 4.502 4.340 -0.002 0.000 0.271 175 R C 1.025 177.441 176.300 0.193 0.000 1.043 175 R CA 0.722 56.957 56.100 0.225 0.000 1.083 175 R CB 0.474 30.892 30.300 0.197 0.000 0.974 175 R HN 0.561 nan 8.270 nan 0.000 0.436 176 G N 1.049 109.961 108.800 0.188 0.000 2.398 176 G HA2 0.353 4.312 3.960 -0.002 0.000 0.246 176 G HA3 0.353 4.312 3.960 -0.002 0.000 0.246 176 G C -0.870 174.125 174.900 0.159 0.000 1.289 176 G CA -0.345 44.857 45.100 0.170 0.000 0.869 176 G HN 0.465 nan 8.290 nan 0.000 0.543 177 V N 2.533 122.524 119.914 0.127 0.000 2.540 177 V HA 0.618 4.737 4.120 -0.002 0.000 0.302 177 V C -0.722 175.412 176.094 0.068 0.000 1.035 177 V CA -1.257 61.115 62.300 0.119 0.000 0.873 177 V CB 1.674 33.569 31.823 0.121 0.000 0.992 177 V HN 0.727 nan 8.190 nan 0.000 0.428 178 N N 5.500 124.266 118.700 0.110 0.000 2.314 178 N HA 0.524 5.263 4.740 -0.002 0.000 0.294 178 N C -1.618 173.949 175.510 0.095 0.000 1.029 178 N CA -0.495 52.586 53.050 0.052 0.000 0.845 178 N CB 2.150 40.656 38.487 0.032 0.000 1.321 178 N HN 0.497 nan 8.380 nan 0.000 0.481 179 L N 3.777 124.997 121.223 -0.004 0.000 2.502 179 L HA 0.396 4.735 4.340 -0.002 0.000 0.247 179 L C -2.315 174.539 176.870 -0.027 0.000 1.180 179 L CA -1.957 52.901 54.840 0.030 0.000 0.956 179 L CB 0.452 42.486 42.059 -0.041 0.000 1.282 179 L HN 0.281 nan 8.230 nan 0.000 0.470 180 P HA 0.225 nan 4.420 nan 0.000 0.263 180 P C 0.843 178.106 177.300 -0.062 0.000 1.195 180 P CA 0.284 63.319 63.100 -0.109 0.000 0.762 180 P CB 0.689 32.259 31.700 -0.216 0.000 0.799 181 G N 2.500 111.252 108.800 -0.080 0.000 2.323 181 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.292 181 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.292 181 G C 0.638 175.519 174.900 -0.031 0.000 1.040 181 G CA 0.023 45.083 45.100 -0.067 0.000 0.942 181 G HN 0.606 nan 8.290 nan 0.000 0.506 182 C N -0.583 118.698 119.300 -0.031 0.000 3.336 182 C HA 0.386 4.845 4.460 -0.002 0.000 0.291 182 C C 0.907 175.888 174.990 -0.015 0.000 1.363 182 C CA 0.242 59.251 59.018 -0.015 0.000 1.737 182 C CB -0.469 27.264 27.740 -0.013 0.000 2.274 182 C HN 0.929 nan 8.230 nan 0.000 0.663 183 D N 1.229 121.613 120.400 -0.027 0.000 3.620 183 D HA -0.153 4.486 4.640 -0.002 0.000 0.237 183 D C -0.153 176.143 176.300 -0.007 0.000 1.111 183 D CA 0.743 54.736 54.000 -0.012 0.000 1.070 183 D CB -0.602 40.205 40.800 0.010 0.000 0.891 183 D HN 0.432 nan 8.370 nan 0.000 0.412 184 V N 0.338 120.212 119.914 -0.067 0.000 2.498 184 V HA 0.475 4.594 4.120 -0.002 0.000 0.279 184 V C 0.876 176.987 176.094 0.028 0.000 1.048 184 V CA -0.624 61.622 62.300 -0.090 0.000 0.967 184 V CB 1.901 33.481 31.823 -0.406 0.000 0.988 184 V HN 0.287 nan 8.190 nan 0.000 0.473 185 D N 4.194 124.698 120.400 0.174 0.000 3.057 185 D HA 0.329 4.968 4.640 -0.002 0.000 0.246 185 D C -0.218 176.163 176.300 0.134 0.000 1.238 185 D CA 0.097 54.175 54.000 0.130 0.000 0.949 185 D CB -0.488 40.383 40.800 0.118 0.000 1.086 185 D HN 0.652 nan 8.370 nan 0.000 0.487 186 L N 2.057 123.333 121.223 0.088 0.000 2.309 186 L HA 0.470 4.809 4.340 -0.002 0.000 0.282 186 L C -1.669 175.229 176.870 0.046 0.000 1.036 186 L CA -1.832 53.053 54.840 0.075 0.000 0.806 186 L CB 1.360 43.431 42.059 0.020 0.000 1.220 186 L HN 0.083 nan 8.230 nan 0.000 0.429 187 P HA 0.054 nan 4.420 nan 0.000 0.269 187 P C 0.193 177.521 177.300 0.045 0.000 1.209 187 P CA -0.274 62.853 63.100 0.045 0.000 0.776 187 P CB 1.179 32.907 31.700 0.046 0.000 0.876 188 A N 3.103 125.949 122.820 0.043 0.000 1.865 188 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 188 A C 1.056 178.673 177.584 0.056 0.000 1.191 188 A CA 1.865 53.931 52.037 0.048 0.000 0.623 188 A CB -0.715 18.310 19.000 0.041 0.000 0.826 188 A HN 0.490 nan 8.150 nan 0.000 0.444 189 V N 0.940 120.884 119.914 0.050 0.000 2.482 189 V HA 0.547 4.666 4.120 -0.002 0.000 0.295 189 V C 0.049 176.175 176.094 0.052 0.000 1.026 189 V CA -0.214 62.118 62.300 0.053 0.000 0.856 189 V CB 1.288 33.139 31.823 0.046 0.000 1.001 189 V HN 0.693 nan 8.190 nan 0.000 0.424 190 S N 5.789 121.525 115.700 0.060 0.000 2.624 190 S HA 0.612 5.081 4.470 -0.002 0.000 0.263 190 S C 1.515 176.150 174.600 0.057 0.000 1.287 190 S CA 0.102 58.337 58.200 0.059 0.000 0.990 190 S CB 1.616 64.855 63.200 0.066 0.000 0.950 190 S HN 1.723 nan 8.310 nan 0.000 0.561 191 A N 1.245 124.097 122.820 0.052 0.000 1.933 191 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 191 A C 2.176 179.796 177.584 0.060 0.000 1.175 191 A CA 1.659 53.726 52.037 0.050 0.000 0.628 191 A CB -0.908 18.116 19.000 0.041 0.000 0.814 191 A HN 0.908 nan 8.150 nan 0.000 0.444 192 K N -0.347 120.092 120.400 0.065 0.000 2.063 192 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 192 K C 1.579 178.244 176.600 0.108 0.000 1.048 192 K CA 1.598 57.934 56.287 0.081 0.000 0.928 192 K CB -0.223 32.328 32.500 0.085 0.000 0.713 192 K HN 0.419 nan 8.250 nan 0.000 0.442 193 D N 0.185 120.641 120.400 0.094 0.000 2.097 193 D HA -0.132 4.507 4.640 -0.002 0.000 0.195 193 D C 1.931 178.276 176.300 0.075 0.000 0.989 193 D CA 1.077 55.128 54.000 0.085 0.000 0.827 193 D CB -0.096 40.746 40.800 0.071 0.000 0.966 193 D HN 0.114 nan 8.370 nan 0.000 0.456 194 R N 0.252 120.795 120.500 0.071 0.000 2.105 194 R HA -0.090 4.249 4.340 -0.002 0.000 0.239 194 R C 2.293 178.649 176.300 0.093 0.000 1.135 194 R CA 0.666 56.806 56.100 0.066 0.000 0.967 194 R CB -0.162 30.172 30.300 0.057 0.000 0.861 194 R HN 0.071 nan 8.270 nan 0.000 0.442 195 V N 0.919 120.905 119.914 0.120 0.000 2.453 195 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 195 V C 1.449 177.722 176.094 0.298 0.000 1.048 195 V CA 1.739 64.148 62.300 0.181 0.000 1.049 195 V CB -0.315 31.590 31.823 0.137 0.000 0.672 195 V HN 0.273 nan 8.190 nan 0.000 0.457 196 D N 0.188 120.749 120.400 0.268 0.000 2.117 196 D HA -0.083 4.556 4.640 -0.002 0.000 0.198 196 D C 2.128 178.442 176.300 0.024 0.000 0.982 196 D CA 1.117 55.262 54.000 0.242 0.000 0.828 196 D CB -0.179 40.720 40.800 0.164 0.000 0.967 196 D HN 0.325 nan 8.370 nan 0.000 0.464 197 L N 0.348 121.578 121.223 0.012 0.000 2.141 197 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 197 L C 2.445 179.319 176.870 0.007 0.000 1.094 197 L CA 0.780 55.602 54.840 -0.030 0.000 0.763 197 L CB -0.243 41.809 42.059 -0.013 0.000 0.908 197 L HN -0.024 nan 8.230 nan 0.000 0.437 198 Q N 0.035 119.879 119.800 0.074 0.000 2.119 198 Q HA -0.232 4.107 4.340 -0.002 0.000 0.201 198 Q C 2.013 178.072 176.000 0.099 0.000 0.972 198 Q CA 1.764 57.618 55.803 0.085 0.000 0.847 198 Q CB -0.393 28.416 28.738 0.119 0.000 0.903 198 Q HN 0.427 nan 8.270 nan 0.000 0.433 199 F N -0.231 119.711 119.950 -0.014 0.000 2.134 199 F HA 0.013 4.539 4.527 -0.002 0.000 0.299 199 F C 1.853 177.592 175.800 -0.102 0.000 1.097 199 F CA 1.852 59.811 58.000 -0.068 0.000 1.264 199 F CB -0.684 38.171 39.000 -0.241 0.000 1.001 199 F HN 0.163 nan 8.300 nan 0.000 0.479 200 G N 0.010 108.735 108.800 -0.125 0.000 2.440 200 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 200 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 200 G C 1.744 176.518 174.900 -0.209 0.000 1.154 200 G CA 1.285 46.251 45.100 -0.223 0.000 0.767 200 G HN 0.342 nan 8.290 nan 0.000 0.552 201 V N 0.770 120.600 119.914 -0.139 0.000 2.261 201 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 201 V C 2.660 178.673 176.094 -0.134 0.000 1.047 201 V CA 2.343 64.578 62.300 -0.109 0.000 1.015 201 V CB -0.718 31.070 31.823 -0.059 0.000 0.642 201 V HN 0.458 nan 8.190 nan 0.000 0.446 202 E N -0.235 119.875 120.200 -0.150 0.000 2.097 202 E HA -0.256 4.093 4.350 -0.002 0.000 0.196 202 E C 2.216 178.676 176.600 -0.233 0.000 1.000 202 E CA 1.330 57.633 56.400 -0.161 0.000 0.804 202 E CB -0.147 29.471 29.700 -0.136 0.000 0.740 202 E HN 0.514 nan 8.360 nan 0.000 0.454 203 Q N -0.752 118.819 119.800 -0.382 0.000 2.444 203 Q HA 0.052 4.391 4.340 -0.002 0.000 0.206 203 Q C 0.806 176.669 176.000 -0.228 0.000 0.948 203 Q CA 0.769 56.349 55.803 -0.372 0.000 0.946 203 Q CB 0.809 29.177 28.738 -0.616 0.000 1.027 203 Q HN 0.395 nan 8.270 nan 0.000 0.513 204 G N 1.667 110.354 108.800 -0.187 0.000 2.314 204 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.292 204 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.292 204 G C 0.392 175.216 174.900 -0.127 0.000 1.059 204 G CA 0.376 45.397 45.100 -0.132 0.000 0.982 204 G HN 0.326 nan 8.290 nan 0.000 0.505 205 V N -3.000 116.827 119.914 -0.146 0.000 3.096 205 V HA 0.451 4.570 4.120 -0.002 0.000 0.306 205 V C 1.138 177.163 176.094 -0.115 0.000 1.088 205 V CA 0.549 62.767 62.300 -0.136 0.000 1.129 205 V CB 1.149 32.873 31.823 -0.164 0.000 1.014 205 V HN 0.199 nan 8.190 nan 0.000 0.486 206 D N 2.138 122.472 120.400 -0.111 0.000 2.277 206 D HA 0.169 4.808 4.640 -0.002 0.000 0.209 206 D C 0.633 176.886 176.300 -0.079 0.000 0.970 206 D CA 1.392 55.342 54.000 -0.082 0.000 0.874 206 D CB 0.433 41.194 40.800 -0.066 0.000 0.982 206 D HN 0.809 nan 8.370 nan 0.000 0.504 207 M N -0.391 119.131 119.600 -0.130 0.000 2.465 207 M HA 0.414 4.893 4.480 -0.002 0.000 0.284 207 M C -1.742 174.431 176.300 -0.213 0.000 1.212 207 M CA -0.881 54.347 55.300 -0.120 0.000 0.910 207 M CB 2.770 35.336 32.600 -0.056 0.000 1.725 207 M HN -0.405 nan 8.290 nan 0.000 0.477 208 I N 2.717 123.222 120.570 -0.108 0.000 2.359 208 I HA 0.416 4.585 4.170 -0.002 0.000 0.294 208 I C -1.110 175.067 176.117 0.100 0.000 0.987 208 I CA -0.422 60.818 61.300 -0.100 0.000 1.225 208 I CB 1.082 39.053 38.000 -0.049 0.000 1.366 208 I HN 0.609 nan 8.210 nan 0.000 0.466 209 F N 4.583 124.508 119.950 -0.043 0.000 2.335 209 F HA 0.443 4.969 4.527 -0.002 0.000 0.365 209 F C 0.838 176.619 175.800 -0.032 0.000 1.122 209 F CA -1.518 56.464 58.000 -0.031 0.000 1.151 209 F CB 0.537 39.525 39.000 -0.020 0.000 1.282 209 F HN 0.454 nan 8.300 nan 0.000 0.513 210 A N 2.875 125.787 122.820 0.154 0.000 2.347 210 A HA 0.507 4.825 4.320 -0.002 0.000 0.287 210 A C 0.500 178.117 177.584 0.055 0.000 1.199 210 A CA -0.271 51.816 52.037 0.083 0.000 0.851 210 A CB -0.000 19.037 19.000 0.062 0.000 1.118 210 A HN 0.581 nan 8.150 nan 0.000 0.525 211 S N 1.295 117.032 115.700 0.062 0.000 2.592 211 S HA 0.452 4.921 4.470 -0.002 0.000 0.271 211 S C -0.139 174.517 174.600 0.093 0.000 1.326 211 S CA -0.104 58.094 58.200 -0.002 0.000 1.024 211 S CB -0.233 63.002 63.200 0.059 0.000 0.921 211 S HN 0.712 nan 8.310 nan 0.000 0.527 212 F N 0.338 120.305 119.950 0.029 0.000 2.866 212 F HA -0.157 4.369 4.527 -0.001 0.000 0.254 212 F C 0.049 175.859 175.800 0.017 0.000 1.009 212 F CA -0.157 57.855 58.000 0.019 0.000 0.907 212 F CB -1.436 37.575 39.000 0.018 0.000 0.859 212 F HN 0.342 nan 8.300 nan 0.000 0.842 213 I N 1.964 122.598 120.570 0.107 0.000 2.436 213 I HA 0.092 4.261 4.170 -0.002 0.000 0.289 213 I C 1.520 177.682 176.117 0.075 0.000 1.083 213 I CA 0.242 61.588 61.300 0.077 0.000 1.372 213 I CB 1.142 39.163 38.000 0.035 0.000 1.408 213 I HN 0.466 nan 8.210 nan 0.000 0.516 214 R N 4.177 124.721 120.500 0.074 0.000 2.250 214 R HA 0.203 4.542 4.340 -0.002 0.000 0.194 214 R C 0.439 176.760 176.300 0.035 0.000 0.927 214 R CA -0.031 56.105 56.100 0.060 0.000 1.052 214 R CB 0.268 30.607 30.300 0.066 0.000 1.055 214 R HN 0.587 nan 8.270 nan 0.000 0.537 215 S N -1.441 114.278 115.700 0.032 0.000 2.638 215 S HA 0.659 5.128 4.470 -0.002 0.000 0.274 215 S C 0.496 175.107 174.600 0.018 0.000 1.157 215 S CA -0.535 57.678 58.200 0.021 0.000 0.826 215 S CB 1.675 64.888 63.200 0.021 0.000 1.139 215 S HN 0.073 nan 8.310 nan 0.000 0.474 216 A N 0.535 123.362 122.820 0.012 0.000 1.930 216 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 216 A C 1.926 179.518 177.584 0.013 0.000 1.175 216 A CA 1.612 53.655 52.037 0.010 0.000 0.627 216 A CB -1.032 17.971 19.000 0.005 0.000 0.815 216 A HN 0.944 nan 8.150 nan 0.000 0.443 217 E N -0.458 119.751 120.200 0.014 0.000 2.077 217 E HA -0.271 4.078 4.350 -0.002 0.000 0.193 217 E C 2.205 178.817 176.600 0.020 0.000 0.989 217 E CA 1.350 57.760 56.400 0.016 0.000 0.800 217 E CB -0.162 29.547 29.700 0.016 0.000 0.746 217 E HN 0.772 nan 8.360 nan 0.000 0.452 218 Q N 0.290 120.105 119.800 0.025 0.000 2.096 218 Q HA -0.167 4.172 4.340 -0.002 0.000 0.204 218 Q C 2.204 178.222 176.000 0.030 0.000 0.982 218 Q CA 1.863 57.685 55.803 0.032 0.000 0.850 218 Q CB 0.105 28.867 28.738 0.040 0.000 0.901 218 Q HN 0.223 nan 8.270 nan 0.000 0.422 219 V N 0.269 120.198 119.914 0.026 0.000 2.407 219 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 219 V C 2.327 178.432 176.094 0.019 0.000 1.055 219 V CA 1.824 64.138 62.300 0.023 0.000 1.049 219 V CB -1.214 30.620 31.823 0.019 0.000 0.662 219 V HN 0.591 nan 8.190 nan 0.000 0.455 220 G N -0.518 108.293 108.800 0.017 0.000 2.422 220 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 220 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 220 G C 1.251 176.161 174.900 0.016 0.000 1.140 220 G CA 0.891 45.999 45.100 0.015 0.000 0.775 220 G HN 0.494 nan 8.290 nan 0.000 0.545 221 D N 0.157 120.569 120.400 0.020 0.000 2.162 221 D HA -0.043 4.596 4.640 -0.002 0.000 0.203 221 D C 2.788 179.101 176.300 0.022 0.000 0.967 221 D CA 0.437 54.449 54.000 0.021 0.000 0.840 221 D CB -0.137 40.678 40.800 0.025 0.000 0.972 221 D HN 0.187 nan 8.370 nan 0.000 0.482 222 V N 0.974 120.902 119.914 0.023 0.000 2.407 222 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 222 V C 2.540 178.642 176.094 0.013 0.000 1.055 222 V CA 1.473 63.785 62.300 0.021 0.000 1.049 222 V CB -0.387 31.451 31.823 0.024 0.000 0.662 222 V HN 0.090 nan 8.190 nan 0.000 0.455 223 R N -0.015 120.493 120.500 0.013 0.000 2.092 223 R HA -0.128 4.211 4.340 -0.002 0.000 0.231 223 R C 2.410 178.715 176.300 0.009 0.000 1.119 223 R CA 1.381 57.487 56.100 0.009 0.000 0.970 223 R CB -0.129 30.177 30.300 0.010 0.000 0.864 223 R HN 0.431 nan 8.270 nan 0.000 0.440 224 K N -0.361 120.046 120.400 0.012 0.000 2.097 224 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 224 K C 1.911 178.519 176.600 0.013 0.000 1.049 224 K CA 1.385 57.679 56.287 0.012 0.000 0.933 224 K CB -0.050 32.459 32.500 0.014 0.000 0.717 224 K HN 0.202 nan 8.250 nan 0.000 0.442 225 A N 0.765 123.594 122.820 0.015 0.000 2.014 225 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 225 A C 1.931 179.522 177.584 0.012 0.000 1.163 225 A CA 0.995 53.042 52.037 0.017 0.000 0.652 225 A CB -0.368 18.645 19.000 0.022 0.000 0.808 225 A HN 0.169 nan 8.150 nan 0.000 0.449 226 L N -1.165 120.061 121.223 0.004 0.000 2.291 226 L HA 0.155 4.494 4.340 -0.002 0.000 0.214 226 L C 1.606 178.474 176.870 -0.003 0.000 1.120 226 L CA 0.476 55.313 54.840 -0.005 0.000 0.799 226 L CB -0.895 41.157 42.059 -0.012 0.000 0.925 226 L HN 0.631 nan 8.230 nan 0.000 0.446 227 G N -0.003 108.798 108.800 0.003 0.000 2.698 227 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.233 227 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.233 227 G C -2.048 172.853 174.900 0.002 0.000 1.352 227 G CA -0.190 44.913 45.100 0.004 0.000 0.879 227 G HN 0.091 nan 8.290 nan 0.000 0.567 228 P HA 0.072 nan 4.420 nan 0.000 0.220 228 P C 1.807 179.106 177.300 -0.002 0.000 1.152 228 P CA 1.408 64.509 63.100 0.002 0.000 0.812 228 P CB 0.057 31.759 31.700 0.004 0.000 0.792 229 K N -0.489 119.908 120.400 -0.004 0.000 2.147 229 K HA -0.000 4.319 4.320 -0.002 0.000 0.205 229 K C 1.870 178.460 176.600 -0.017 0.000 1.049 229 K CA 1.561 57.842 56.287 -0.011 0.000 0.936 229 K CB -0.834 31.659 32.500 -0.013 0.000 0.722 229 K HN 0.196 nan 8.250 nan 0.000 0.446 230 G N 1.514 110.304 108.800 -0.016 0.000 3.434 230 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.258 230 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.258 230 G C 1.226 176.116 174.900 -0.015 0.000 1.128 230 G CA -0.367 44.719 45.100 -0.023 0.000 0.792 230 G HN 0.288 nan 8.290 nan 0.000 0.539 231 R N -0.016 120.479 120.500 -0.008 0.000 2.120 231 R HA -0.035 4.304 4.340 -0.002 0.000 0.234 231 R C 0.665 176.965 176.300 -0.001 0.000 1.123 231 R CA 1.527 57.626 56.100 -0.002 0.000 0.975 231 R CB -0.175 30.126 30.300 0.002 0.000 0.866 231 R HN 0.022 nan 8.270 nan 0.000 0.446 232 D N 0.833 121.230 120.400 -0.005 0.000 2.340 232 D HA 0.178 4.817 4.640 -0.002 0.000 0.220 232 D C 0.446 176.741 176.300 -0.008 0.000 1.039 232 D CA 0.235 54.234 54.000 -0.002 0.000 0.866 232 D CB 0.145 40.944 40.800 -0.001 0.000 0.913 232 D HN 0.271 nan 8.370 nan 0.000 0.523 233 I N 1.308 121.868 120.570 -0.017 0.000 2.496 233 I HA 0.061 4.230 4.170 -0.002 0.000 0.285 233 I C 0.818 176.930 176.117 -0.009 0.000 1.080 233 I CA -0.200 61.085 61.300 -0.025 0.000 1.404 233 I CB 0.731 38.705 38.000 -0.044 0.000 1.403 233 I HN -0.337 nan 8.210 nan 0.000 0.539 234 M N 6.602 126.201 119.600 -0.002 0.000 2.235 234 M HA 0.365 4.844 4.480 -0.002 0.000 0.351 234 M C -0.461 175.859 176.300 0.033 0.000 1.178 234 M CA 0.008 55.321 55.300 0.022 0.000 1.143 234 M CB 0.869 33.493 32.600 0.040 0.000 1.530 234 M HN 0.410 nan 8.290 nan 0.000 0.461 235 I N 4.504 125.100 120.570 0.042 0.000 2.337 235 I HA 0.269 4.438 4.170 -0.002 0.000 0.285 235 I C -0.535 175.628 176.117 0.077 0.000 1.041 235 I CA -0.606 60.728 61.300 0.056 0.000 1.199 235 I CB 0.648 38.669 38.000 0.035 0.000 1.370 235 I HN 0.452 nan 8.210 nan 0.000 0.470 236 I N 5.315 125.969 120.570 0.141 0.000 2.312 236 I HA 0.152 4.321 4.170 -0.002 0.000 0.291 236 I C 0.230 176.382 176.117 0.059 0.000 1.031 236 I CA -0.426 60.938 61.300 0.107 0.000 1.293 236 I CB 0.859 38.959 38.000 0.166 0.000 1.403 236 I HN 0.534 nan 8.210 nan 0.000 0.484 237 C N 6.771 126.075 119.300 0.005 0.000 2.415 237 C HA 0.256 4.715 4.460 -0.002 0.000 0.369 237 C C 0.931 175.888 174.990 -0.054 0.000 1.279 237 C CA -0.812 58.201 59.018 -0.008 0.000 1.886 237 C CB -0.249 27.488 27.740 -0.004 0.000 2.468 237 C HN 0.606 nan 8.230 nan 0.000 0.553 238 K N 3.818 124.180 120.400 -0.062 0.000 2.262 238 K HA 0.429 4.748 4.320 -0.002 0.000 0.282 238 K C -0.402 176.131 176.600 -0.113 0.000 1.066 238 K CA -0.137 56.077 56.287 -0.121 0.000 0.901 238 K CB 0.531 32.938 32.500 -0.155 0.000 1.089 238 K HN 0.500 nan 8.250 nan 0.000 0.476 239 I N 4.318 124.824 120.570 -0.106 0.000 2.304 239 I HA 0.071 4.240 4.170 -0.002 0.000 0.291 239 I C 0.774 176.831 176.117 -0.099 0.000 1.018 239 I CA 0.120 61.374 61.300 -0.076 0.000 1.260 239 I CB 0.645 38.612 38.000 -0.055 0.000 1.390 239 I HN 0.814 nan 8.210 nan 0.000 0.475 240 E N 4.137 124.283 120.200 -0.090 0.000 2.767 240 E HA 0.124 4.473 4.350 -0.002 0.000 0.192 240 E C -0.459 176.184 176.600 0.071 0.000 0.938 240 E CA -0.472 55.868 56.400 -0.099 0.000 1.312 240 E CB 0.312 29.803 29.700 -0.349 0.000 1.072 240 E HN 0.633 nan 8.360 nan 0.000 0.511 241 N N -0.556 118.216 118.700 0.120 0.000 2.831 241 N HA 0.130 4.869 4.740 -0.002 0.000 0.276 241 N C 0.303 175.891 175.510 0.130 0.000 1.416 241 N CA -0.712 52.440 53.050 0.170 0.000 0.799 241 N CB 0.686 39.316 38.487 0.238 0.000 1.554 241 N HN -0.091 nan 8.380 nan 0.000 0.541 242 H N -0.670 118.419 119.070 0.033 0.000 2.319 242 H HA -0.090 4.465 4.556 -0.002 0.000 0.299 242 H C 1.442 176.778 175.328 0.014 0.000 1.092 242 H CA 2.865 58.921 56.048 0.013 0.000 1.302 242 H CB 0.285 30.050 29.762 0.004 0.000 1.373 242 H HN 0.756 nan 8.280 nan 0.000 0.497 243 Q N -1.418 118.414 119.800 0.055 0.000 2.424 243 Q HA 0.095 4.434 4.340 -0.002 0.000 0.204 243 Q C 2.302 178.296 176.000 -0.010 0.000 0.933 243 Q CA 0.673 56.474 55.803 -0.004 0.000 0.929 243 Q CB 0.111 28.873 28.738 0.040 0.000 1.037 243 Q HN 0.400 nan 8.270 nan 0.000 0.511 244 G N 1.343 110.150 108.800 0.012 0.000 2.402 244 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 244 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 244 G C 1.451 176.332 174.900 -0.032 0.000 1.162 244 G CA 0.937 46.038 45.100 0.003 0.000 0.777 244 G HN 0.220 nan 8.290 nan 0.000 0.539 245 V N 0.455 120.334 119.914 -0.059 0.000 2.261 245 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 245 V C 2.868 178.901 176.094 -0.102 0.000 1.047 245 V CA 2.201 64.449 62.300 -0.087 0.000 1.015 245 V CB -0.720 31.030 31.823 -0.121 0.000 0.642 245 V HN 0.392 nan 8.190 nan 0.000 0.446 246 Q N 0.188 119.904 119.800 -0.140 0.000 2.096 246 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 246 Q C 1.459 177.422 176.000 -0.062 0.000 0.982 246 Q CA 1.501 57.235 55.803 -0.114 0.000 0.850 246 Q CB -0.176 28.486 28.738 -0.127 0.000 0.901 246 Q HN 0.623 nan 8.270 nan 0.000 0.422 247 N N 0.336 119.009 118.700 -0.045 0.000 2.313 247 N HA -0.002 4.737 4.740 -0.002 0.000 0.207 247 N C 1.131 176.626 175.510 -0.024 0.000 1.141 247 N CA 0.084 53.118 53.050 -0.026 0.000 0.830 247 N CB 0.243 38.723 38.487 -0.013 0.000 1.008 247 N HN 0.182 nan 8.380 nan 0.000 0.481 248 I N 1.611 122.161 120.570 -0.032 0.000 2.151 248 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 248 I C 1.379 177.482 176.117 -0.022 0.000 1.080 248 I CA 1.727 63.010 61.300 -0.028 0.000 1.339 248 I CB -0.026 37.954 38.000 -0.035 0.000 1.039 248 I HN 0.011 nan 8.210 nan 0.000 0.409 249 D N -0.144 120.242 120.400 -0.023 0.000 2.104 249 D HA -0.167 4.472 4.640 -0.002 0.000 0.194 249 D C 2.460 178.750 176.300 -0.016 0.000 0.994 249 D CA 1.886 55.874 54.000 -0.020 0.000 0.830 249 D CB -0.413 40.374 40.800 -0.021 0.000 0.959 249 D HN 0.550 nan 8.370 nan 0.000 0.452 250 S N -0.063 115.628 115.700 -0.014 0.000 2.428 250 S HA -0.024 4.445 4.470 -0.002 0.000 0.230 250 S C 2.243 176.839 174.600 -0.006 0.000 1.014 250 S CA 0.225 58.419 58.200 -0.010 0.000 0.957 250 S CB -0.422 62.773 63.200 -0.009 0.000 0.784 250 S HN 0.219 nan 8.310 nan 0.000 0.499 251 I N 1.358 121.923 120.570 -0.007 0.000 2.202 251 I HA -0.085 4.084 4.170 -0.002 0.000 0.242 251 I C 2.398 178.512 176.117 -0.005 0.000 1.091 251 I CA 1.179 62.477 61.300 -0.004 0.000 1.368 251 I CB -0.365 37.632 38.000 -0.005 0.000 1.058 251 I HN 0.257 nan 8.210 nan 0.000 0.410 252 I N 0.687 121.251 120.570 -0.009 0.000 2.208 252 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 252 I C 2.591 178.705 176.117 -0.005 0.000 1.097 252 I CA 1.434 62.729 61.300 -0.009 0.000 1.363 252 I CB -0.294 37.699 38.000 -0.012 0.000 1.051 252 I HN 0.245 nan 8.210 nan 0.000 0.413 253 E N 0.990 121.186 120.200 -0.006 0.000 2.160 253 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 253 E C 2.007 178.607 176.600 -0.001 0.000 0.991 253 E CA 1.437 57.834 56.400 -0.005 0.000 0.810 253 E CB 0.035 29.730 29.700 -0.008 0.000 0.742 253 E HN 0.325 nan 8.360 nan 0.000 0.466 254 E N 0.143 120.344 120.200 0.001 0.000 2.190 254 E HA 0.022 4.371 4.350 -0.002 0.000 0.191 254 E C 0.896 177.501 176.600 0.008 0.000 0.978 254 E CA 0.674 57.077 56.400 0.005 0.000 0.839 254 E CB -0.183 29.521 29.700 0.006 0.000 0.787 254 E HN 0.288 nan 8.360 nan 0.000 0.473 255 S N 0.721 116.426 115.700 0.008 0.000 2.617 255 S HA 0.106 4.575 4.470 -0.002 0.000 0.259 255 S C 0.590 175.198 174.600 0.014 0.000 1.301 255 S CA -0.399 57.808 58.200 0.012 0.000 0.984 255 S CB 0.962 64.167 63.200 0.008 0.000 0.954 255 S HN -0.078 nan 8.310 nan 0.000 0.572 256 D N 0.207 120.620 120.400 0.021 0.000 2.369 256 D HA 0.347 4.986 4.640 -0.002 0.000 0.211 256 D C 0.725 177.039 176.300 0.024 0.000 1.077 256 D CA 0.569 54.583 54.000 0.024 0.000 0.842 256 D CB 0.558 41.377 40.800 0.032 0.000 0.947 256 D HN 0.803 nan 8.370 nan 0.000 0.509 257 G N 0.372 109.182 108.800 0.016 0.000 2.316 257 G HA2 0.327 4.286 3.960 -0.002 0.000 0.296 257 G HA3 0.327 4.286 3.960 -0.002 0.000 0.296 257 G C -1.989 172.900 174.900 -0.018 0.000 1.399 257 G CA -0.718 44.384 45.100 0.002 0.000 0.833 257 G HN -0.054 nan 8.290 nan 0.000 0.565 258 I N 0.532 121.074 120.570 -0.046 0.000 2.686 258 I HA 0.534 4.703 4.170 -0.002 0.000 0.295 258 I C -0.360 175.683 176.117 -0.123 0.000 1.114 258 I CA -0.678 60.580 61.300 -0.070 0.000 1.038 258 I CB 2.038 40.008 38.000 -0.050 0.000 1.238 258 I HN 0.677 nan 8.210 nan 0.000 0.420 259 M N 5.610 125.115 119.600 -0.157 0.000 2.227 259 M HA 0.434 4.913 4.480 -0.002 0.000 0.335 259 M C -1.155 175.063 176.300 -0.137 0.000 1.053 259 M CA -0.771 54.412 55.300 -0.195 0.000 0.973 259 M CB 1.678 34.095 32.600 -0.306 0.000 1.623 259 M HN 0.281 nan 8.290 nan 0.000 0.434 260 V N 5.146 124.993 119.914 -0.111 0.000 2.352 260 V HA 0.205 4.324 4.120 -0.002 0.000 0.253 260 V C 0.638 176.675 176.094 -0.096 0.000 1.083 260 V CA -0.325 61.924 62.300 -0.085 0.000 0.993 260 V CB -0.147 31.641 31.823 -0.058 0.000 1.111 260 V HN 0.869 nan 8.190 nan 0.000 0.490 261 A N 5.822 128.575 122.820 -0.112 0.000 3.004 261 A HA 0.311 4.630 4.320 -0.002 0.000 0.286 261 A C 1.510 179.040 177.584 -0.089 0.000 1.632 261 A CA -0.397 51.567 52.037 -0.123 0.000 1.339 261 A CB -0.400 18.488 19.000 -0.186 0.000 1.136 261 A HN 0.834 nan 8.150 nan 0.000 0.577 262 R N 1.066 121.530 120.500 -0.059 0.000 2.193 262 R HA -0.135 4.204 4.340 -0.002 0.000 0.229 262 R C 2.176 178.462 176.300 -0.024 0.000 1.110 262 R CA 1.259 57.337 56.100 -0.036 0.000 0.988 262 R CB -0.078 30.206 30.300 -0.026 0.000 0.871 262 R HN 0.672 nan 8.270 nan 0.000 0.458 263 G N 1.531 110.318 108.800 -0.022 0.000 2.524 263 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.215 263 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.215 263 G C 0.994 175.900 174.900 0.010 0.000 1.239 263 G CA 0.889 45.990 45.100 0.002 0.000 0.798 263 G HN 0.195 nan 8.290 nan 0.000 0.557 264 D N 0.145 120.544 120.400 -0.001 0.000 2.144 264 D HA -0.038 4.601 4.640 -0.002 0.000 0.200 264 D C 2.520 178.843 176.300 0.039 0.000 0.978 264 D CA 0.236 54.265 54.000 0.049 0.000 0.833 264 D CB -0.062 40.763 40.800 0.042 0.000 0.961 264 D HN 0.163 nan 8.370 nan 0.000 0.470 265 L N 0.908 122.127 121.223 -0.007 0.000 2.042 265 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 265 L C 2.311 179.180 176.870 -0.001 0.000 1.076 265 L CA 1.599 56.440 54.840 0.002 0.000 0.749 265 L CB -0.613 41.434 42.059 -0.020 0.000 0.893 265 L HN 0.057 nan 8.230 nan 0.000 0.432 266 G N -1.648 107.146 108.800 -0.011 0.000 2.625 266 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.214 266 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.214 266 G C 1.331 176.207 174.900 -0.041 0.000 1.132 266 G CA 0.825 45.914 45.100 -0.018 0.000 0.782 266 G HN 0.352 nan 8.290 nan 0.000 0.538 267 V N -0.531 119.350 119.914 -0.055 0.000 2.788 267 V HA 0.102 4.221 4.120 -0.002 0.000 0.241 267 V C 2.306 178.286 176.094 -0.190 0.000 1.083 267 V CA 1.142 63.354 62.300 -0.147 0.000 1.103 267 V CB 0.211 31.954 31.823 -0.133 0.000 0.800 267 V HN 0.269 nan 8.190 nan 0.000 0.476 268 E N 0.881 121.032 120.200 -0.082 0.000 2.150 268 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 268 E C 0.786 177.360 176.600 -0.044 0.000 0.985 268 E CA 0.879 57.247 56.400 -0.053 0.000 0.814 268 E CB 0.019 29.750 29.700 0.053 0.000 0.752 268 E HN 0.799 nan 8.360 nan 0.000 0.466 269 I N -3.853 116.711 120.570 -0.010 0.000 2.910 269 I HA 0.556 4.725 4.170 -0.002 0.000 0.310 269 I C -2.486 173.617 176.117 -0.023 0.000 1.043 269 I CA -3.160 58.148 61.300 0.014 0.000 1.053 269 I CB 1.988 40.050 38.000 0.103 0.000 1.242 269 I HN -0.328 nan 8.210 nan 0.000 0.452 270 P HA 0.083 nan 4.420 nan 0.000 0.265 270 P C 0.384 177.677 177.300 -0.011 0.000 1.193 270 P CA 0.109 63.198 63.100 -0.018 0.000 0.765 270 P CB 1.058 32.755 31.700 -0.004 0.000 0.823 271 A N 4.725 127.535 122.820 -0.016 0.000 1.927 271 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 271 A C 1.849 179.430 177.584 -0.005 0.000 1.185 271 A CA 1.903 53.933 52.037 -0.012 0.000 0.639 271 A CB -1.030 17.963 19.000 -0.012 0.000 0.820 271 A HN 0.675 nan 8.150 nan 0.000 0.451 272 E N -0.083 120.115 120.200 -0.002 0.000 2.338 272 E HA -0.170 4.179 4.350 -0.002 0.000 0.197 272 E C 1.109 177.710 176.600 0.002 0.000 1.007 272 E CA 1.076 57.476 56.400 0.001 0.000 0.849 272 E CB -0.295 29.406 29.700 0.001 0.000 0.774 272 E HN 0.518 nan 8.360 nan 0.000 0.506 273 K N 0.876 121.279 120.400 0.005 0.000 2.365 273 K HA 0.079 4.398 4.320 -0.002 0.000 0.197 273 K C 2.160 178.762 176.600 0.004 0.000 1.042 273 K CA 0.424 56.716 56.287 0.008 0.000 0.987 273 K CB 0.038 32.550 32.500 0.020 0.000 0.779 273 K HN 0.062 nan 8.250 nan 0.000 0.484 274 V N 1.272 121.187 119.914 0.001 0.000 2.490 274 V HA -0.198 3.921 4.120 -0.002 0.000 0.250 274 V C 2.422 178.514 176.094 -0.004 0.000 1.061 274 V CA 1.208 63.507 62.300 -0.003 0.000 1.064 274 V CB -0.438 31.382 31.823 -0.006 0.000 0.670 274 V HN -0.043 nan 8.190 nan 0.000 0.461 275 V N -0.296 119.617 119.914 -0.001 0.000 2.255 275 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 275 V C 2.398 178.492 176.094 -0.000 0.000 1.051 275 V CA 2.175 64.476 62.300 0.002 0.000 1.018 275 V CB -0.537 31.289 31.823 0.004 0.000 0.641 275 V HN 0.415 nan 8.190 nan 0.000 0.445 276 V N -0.026 119.886 119.914 -0.003 0.000 2.453 276 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 276 V C 2.652 178.739 176.094 -0.011 0.000 1.048 276 V CA 1.678 63.973 62.300 -0.007 0.000 1.049 276 V CB -0.916 30.903 31.823 -0.007 0.000 0.672 276 V HN 0.553 nan 8.190 nan 0.000 0.457 277 A N -0.491 122.322 122.820 -0.011 0.000 1.908 277 A HA -0.330 3.989 4.320 -0.002 0.000 0.218 277 A C 2.248 179.821 177.584 -0.018 0.000 1.181 277 A CA 2.262 54.288 52.037 -0.017 0.000 0.627 277 A CB -0.553 18.437 19.000 -0.016 0.000 0.818 277 A HN 0.611 nan 8.150 nan 0.000 0.445 278 Q N -0.336 119.456 119.800 -0.013 0.000 2.050 278 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 278 Q C 2.078 178.076 176.000 -0.004 0.000 0.980 278 Q CA 1.979 57.776 55.803 -0.011 0.000 0.840 278 Q CB -0.180 28.554 28.738 -0.005 0.000 0.898 278 Q HN 0.649 nan 8.270 nan 0.000 0.424 279 K N 0.106 120.505 120.400 -0.002 0.000 2.044 279 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 279 K C 2.072 178.666 176.600 -0.011 0.000 1.049 279 K CA 1.776 58.061 56.287 -0.003 0.000 0.927 279 K CB -0.163 32.333 32.500 -0.007 0.000 0.713 279 K HN 0.289 nan 8.250 nan 0.000 0.443 280 I N 0.906 121.466 120.570 -0.016 0.000 2.202 280 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 280 I C 2.052 178.157 176.117 -0.019 0.000 1.091 280 I CA 1.172 62.459 61.300 -0.021 0.000 1.368 280 I CB -0.166 37.819 38.000 -0.025 0.000 1.058 280 I HN 0.147 nan 8.210 nan 0.000 0.410 281 L N 0.035 121.247 121.223 -0.019 0.000 2.109 281 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 281 L C 2.485 179.348 176.870 -0.011 0.000 1.086 281 L CA 1.306 56.134 54.840 -0.020 0.000 0.760 281 L CB -0.511 41.532 42.059 -0.028 0.000 0.910 281 L HN 0.237 nan 8.230 nan 0.000 0.437 282 I N -0.472 120.097 120.570 -0.001 0.000 2.163 282 I HA -0.244 3.925 4.170 -0.002 0.000 0.240 282 I C 2.696 178.832 176.117 0.032 0.000 1.081 282 I CA 1.123 62.434 61.300 0.020 0.000 1.353 282 I CB -0.211 37.811 38.000 0.037 0.000 1.054 282 I HN 0.137 nan 8.210 nan 0.000 0.407 283 S N 0.538 116.247 115.700 0.016 0.000 2.370 283 S HA -0.231 4.238 4.470 -0.002 0.000 0.226 283 S C 1.974 176.575 174.600 0.002 0.000 1.033 283 S CA 1.475 59.678 58.200 0.004 0.000 1.011 283 S CB -0.235 62.947 63.200 -0.030 0.000 0.852 283 S HN 0.327 nan 8.310 nan 0.000 0.457 284 K N 0.081 120.477 120.400 -0.007 0.000 2.057 284 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 284 K C 2.327 178.923 176.600 -0.005 0.000 1.049 284 K CA 1.356 57.636 56.287 -0.010 0.000 0.931 284 K CB -0.296 32.194 32.500 -0.016 0.000 0.714 284 K HN 0.350 nan 8.250 nan 0.000 0.440 285 C N 0.765 120.065 119.300 -0.000 0.000 2.440 285 C HA -0.043 4.416 4.460 -0.002 0.000 0.278 285 C C 2.116 177.110 174.990 0.007 0.000 1.295 285 C CA 0.650 59.668 59.018 0.000 0.000 1.738 285 C CB -1.207 26.532 27.740 -0.002 0.000 1.987 285 C HN 0.543 nan 8.230 nan 0.000 0.492 286 N N 0.618 119.338 118.700 0.033 0.000 2.104 286 N HA -0.135 4.604 4.740 -0.002 0.000 0.190 286 N C 1.505 177.020 175.510 0.008 0.000 1.024 286 N CA 1.256 54.342 53.050 0.060 0.000 0.853 286 N CB -0.113 38.482 38.487 0.180 0.000 1.008 286 N HN 0.299 nan 8.380 nan 0.000 0.424 287 V N 0.820 120.734 119.914 -0.001 0.000 2.548 287 V HA -0.081 4.038 4.120 -0.002 0.000 0.249 287 V C 2.041 178.115 176.094 -0.034 0.000 1.055 287 V CA 1.597 63.883 62.300 -0.024 0.000 1.065 287 V CB -0.459 31.354 31.823 -0.016 0.000 0.681 287 V HN 0.354 nan 8.190 nan 0.000 0.462 288 A N -0.616 122.190 122.820 -0.023 0.000 2.178 288 A HA 0.410 4.729 4.320 -0.002 0.000 0.211 288 A C 1.896 179.465 177.584 -0.024 0.000 1.157 288 A CA 0.937 52.963 52.037 -0.017 0.000 0.780 288 A CB -0.262 18.732 19.000 -0.010 0.000 0.828 288 A HN 1.197 nan 8.150 nan 0.000 0.476 289 G N -0.435 108.340 108.800 -0.042 0.000 2.182 289 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.248 289 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.248 289 G C -0.089 174.800 174.900 -0.018 0.000 1.042 289 G CA 0.504 45.575 45.100 -0.048 0.000 0.775 289 G HN 0.562 nan 8.290 nan 0.000 0.501 290 K N 0.726 121.119 120.400 -0.012 0.000 2.316 290 K HA 0.506 4.825 4.320 -0.002 0.000 0.251 290 K C -2.474 174.124 176.600 -0.003 0.000 0.934 290 K CA -2.174 54.111 56.287 -0.002 0.000 0.802 290 K CB 2.703 35.202 32.500 -0.001 0.000 1.171 290 K HN -0.000 nan 8.250 nan 0.000 0.426 291 P HA -0.025 nan 4.420 nan 0.000 0.266 291 P C -0.816 176.474 177.300 -0.016 0.000 1.195 291 P CA -0.216 62.883 63.100 -0.002 0.000 0.768 291 P CB 0.838 32.545 31.700 0.012 0.000 0.838 292 V N 4.918 124.820 119.914 -0.021 0.000 2.638 292 V HA 0.493 4.612 4.120 -0.002 0.000 0.306 292 V C -0.627 175.437 176.094 -0.050 0.000 1.052 292 V CA -1.004 61.274 62.300 -0.037 0.000 0.885 292 V CB 1.569 33.381 31.823 -0.019 0.000 0.999 292 V HN 0.307 nan 8.190 nan 0.000 0.424 293 I N 6.291 126.806 120.570 -0.091 0.000 2.404 293 I HA 0.438 4.607 4.170 -0.002 0.000 0.293 293 I C -0.040 176.020 176.117 -0.095 0.000 0.992 293 I CA -0.345 60.890 61.300 -0.108 0.000 1.149 293 I CB 1.609 39.486 38.000 -0.207 0.000 1.315 293 I HN 0.611 nan 8.210 nan 0.000 0.446 294 C N 5.939 125.201 119.300 -0.064 0.000 2.463 294 C HA 0.878 5.337 4.460 -0.002 0.000 0.380 294 C C 0.419 175.374 174.990 -0.058 0.000 1.264 294 C CA 0.007 58.993 59.018 -0.053 0.000 2.161 294 C CB -0.091 27.631 27.740 -0.030 0.000 2.515 294 C HN 0.895 nan 8.230 nan 0.000 0.565 295 A N 3.590 126.377 122.820 -0.056 0.000 2.556 295 A HA 0.877 5.196 4.320 -0.002 0.000 0.294 295 A C -0.260 177.306 177.584 -0.030 0.000 1.091 295 A CA -0.072 51.935 52.037 -0.049 0.000 0.704 295 A CB 0.912 19.864 19.000 -0.079 0.000 1.300 295 A HN 1.474 nan 8.150 nan 0.000 0.406 296 T N 1.248 115.793 114.554 -0.014 0.000 0.567 296 T HA -0.092 4.257 4.350 -0.002 0.000 0.771 296 T C 0.047 174.748 174.700 0.002 0.000 0.992 296 T CA 0.878 62.977 62.100 -0.002 0.000 4.062 296 T CB -1.325 67.540 68.868 -0.005 0.000 2.294 296 T HN 1.651 nan 8.240 nan 0.000 0.396 297 Q N 0.097 119.903 119.800 0.010 0.000 2.494 297 Q HA -0.244 4.095 4.340 -0.002 0.000 0.272 297 Q C 1.345 177.348 176.000 0.005 0.000 1.145 297 Q CA 1.319 57.130 55.803 0.012 0.000 0.943 297 Q CB -1.041 27.707 28.738 0.017 0.000 1.338 297 Q HN 0.810 nan 8.270 nan 0.000 0.492 298 M N -0.632 118.968 119.600 0.000 0.000 2.193 298 M HA -0.025 4.454 4.480 -0.002 0.000 0.265 298 M C 1.020 177.315 176.300 -0.009 0.000 1.071 298 M CA 1.334 56.632 55.300 -0.004 0.000 1.140 298 M CB 0.321 32.919 32.600 -0.004 0.000 1.369 298 M HN 0.258 nan 8.290 nan 0.000 0.423 299 L N -0.338 120.878 121.223 -0.013 0.000 3.059 299 L HA 0.163 4.502 4.340 -0.002 0.000 0.298 299 L C 1.006 177.858 176.870 -0.030 0.000 1.304 299 L CA -0.328 54.494 54.840 -0.031 0.000 0.855 299 L CB 0.601 42.639 42.059 -0.034 0.000 1.266 299 L HN 0.025 nan 8.230 nan 0.000 0.572 300 E N 1.097 121.292 120.200 -0.008 0.000 2.058 300 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 300 E C 2.167 178.784 176.600 0.028 0.000 0.997 300 E CA 2.052 58.459 56.400 0.011 0.000 0.801 300 E CB 0.199 29.925 29.700 0.044 0.000 0.746 300 E HN 0.503 nan 8.360 nan 0.000 0.450 301 S N -0.605 115.126 115.700 0.053 0.000 2.500 301 S HA -0.116 4.353 4.470 -0.002 0.000 0.239 301 S C 1.735 176.373 174.600 0.062 0.000 0.989 301 S CA 0.918 59.189 58.200 0.119 0.000 0.951 301 S CB -0.277 62.960 63.200 0.062 0.000 0.759 301 S HN 0.282 nan 8.310 nan 0.000 0.523 302 M N 1.363 120.939 119.600 -0.040 0.000 2.618 302 M HA 0.046 4.525 4.480 -0.002 0.000 0.240 302 M C 1.368 177.637 176.300 -0.051 0.000 1.123 302 M CA 0.545 55.803 55.300 -0.069 0.000 1.060 302 M CB -0.583 31.952 32.600 -0.109 0.000 1.535 302 M HN 0.377 nan 8.290 nan 0.000 0.507 303 T N -0.336 114.082 114.554 -0.227 0.000 2.915 303 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 303 T C 0.919 175.319 174.700 -0.499 0.000 1.071 303 T CA 1.390 63.195 62.100 -0.491 0.000 1.132 303 T CB -0.158 68.164 68.868 -0.911 0.000 0.878 303 T HN 0.496 nan 8.240 nan 0.000 0.479 304 Y N -0.105 120.277 120.300 0.136 0.000 2.512 304 Y HA 0.408 4.957 4.550 -0.002 0.000 0.268 304 Y C 0.609 176.648 175.900 0.232 0.000 1.102 304 Y CA -1.134 57.063 58.100 0.163 0.000 1.261 304 Y CB 0.006 38.513 38.460 0.079 0.000 1.250 304 Y HN 0.036 nan 8.280 nan 0.000 0.506 305 N N 2.822 121.648 118.700 0.210 0.000 2.466 305 N HA 0.218 4.957 4.740 -0.002 0.000 0.294 305 N C -2.185 173.002 175.510 -0.538 0.000 1.129 305 N CA -1.964 51.053 53.050 -0.055 0.000 0.931 305 N CB 1.110 39.568 38.487 -0.048 0.000 1.193 305 N HN -0.160 nan 8.380 nan 0.000 0.500 306 P HA -0.065 nan 4.420 nan 0.000 0.229 306 P C -0.700 176.323 177.300 -0.462 0.000 1.160 306 P CA 1.059 63.508 63.100 -1.084 0.000 0.777 306 P CB 0.322 31.579 31.700 -0.737 0.000 0.814 307 R N -0.834 119.443 120.500 -0.372 0.000 2.698 307 R HA 0.616 4.955 4.340 -0.002 0.000 0.275 307 R C -3.256 172.813 176.300 -0.386 0.000 1.001 307 R CA -2.205 53.630 56.100 -0.441 0.000 0.896 307 R CB 0.881 31.038 30.300 -0.237 0.000 1.218 307 R HN -0.209 nan 8.270 nan 0.000 0.462 308 P HA 0.130 nan 4.420 nan 0.000 0.281 308 P C -0.289 176.910 177.300 -0.169 0.000 1.281 308 P CA -0.332 62.592 63.100 -0.294 0.000 0.811 308 P CB 0.912 32.414 31.700 -0.330 0.000 1.154 309 T N -1.391 113.104 114.554 -0.099 0.000 2.828 309 T HA 0.179 4.528 4.350 -0.002 0.000 0.290 309 T C 1.461 176.134 174.700 -0.044 0.000 1.019 309 T CA -0.570 61.497 62.100 -0.055 0.000 1.031 309 T CB 0.367 69.217 68.868 -0.029 0.000 1.001 309 T HN 0.184 nan 8.240 nan 0.000 0.531 310 R N 1.239 121.726 120.500 -0.023 0.000 2.096 310 R HA -0.003 4.336 4.340 -0.002 0.000 0.235 310 R C 2.675 178.975 176.300 -0.000 0.000 1.127 310 R CA 1.467 57.563 56.100 -0.006 0.000 0.968 310 R CB -1.790 28.511 30.300 0.002 0.000 0.861 310 R HN 0.859 nan 8.270 nan 0.000 0.440 311 A N 1.416 124.234 122.820 -0.003 0.000 1.933 311 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 311 A C 2.057 179.642 177.584 0.001 0.000 1.175 311 A CA 1.439 53.478 52.037 0.003 0.000 0.628 311 A CB -0.296 18.705 19.000 0.002 0.000 0.814 311 A HN 0.367 nan 8.150 nan 0.000 0.444 312 E N -0.443 119.750 120.200 -0.011 0.000 2.072 312 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 312 E C 2.006 178.599 176.600 -0.012 0.000 0.985 312 E CA 1.135 57.525 56.400 -0.017 0.000 0.801 312 E CB -0.262 29.416 29.700 -0.037 0.000 0.750 312 E HN 0.374 nan 8.360 nan 0.000 0.452 313 V N 1.131 121.039 119.914 -0.011 0.000 2.252 313 V HA -0.324 3.795 4.120 -0.002 0.000 0.249 313 V C 2.491 178.595 176.094 0.018 0.000 1.056 313 V CA 2.094 64.401 62.300 0.013 0.000 1.022 313 V CB -0.789 31.050 31.823 0.028 0.000 0.641 313 V HN 0.334 nan 8.190 nan 0.000 0.445 314 S N -0.042 115.674 115.700 0.026 0.000 2.374 314 S HA -0.329 4.140 4.470 -0.002 0.000 0.227 314 S C 1.891 176.514 174.600 0.037 0.000 1.037 314 S CA 2.368 60.594 58.200 0.044 0.000 1.024 314 S CB -0.603 62.623 63.200 0.043 0.000 0.861 314 S HN 0.717 nan 8.310 nan 0.000 0.456 315 D N 0.171 120.583 120.400 0.020 0.000 2.104 315 D HA -0.094 4.545 4.640 -0.002 0.000 0.194 315 D C 1.905 178.203 176.300 -0.003 0.000 0.994 315 D CA 1.625 55.633 54.000 0.013 0.000 0.830 315 D CB -0.389 40.414 40.800 0.005 0.000 0.959 315 D HN 0.337 nan 8.370 nan 0.000 0.452 316 V N 0.675 120.580 119.914 -0.016 0.000 2.307 316 V HA -0.174 3.945 4.120 -0.002 0.000 0.245 316 V C 2.592 178.628 176.094 -0.096 0.000 1.045 316 V CA 1.750 64.027 62.300 -0.038 0.000 1.024 316 V CB -0.994 30.815 31.823 -0.022 0.000 0.651 316 V HN 0.338 nan 8.190 nan 0.000 0.449 317 A N 0.474 123.221 122.820 -0.121 0.000 1.883 317 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 317 A C 2.020 179.344 177.584 -0.432 0.000 1.186 317 A CA 2.120 53.969 52.037 -0.313 0.000 0.624 317 A CB -0.736 18.144 19.000 -0.201 0.000 0.822 317 A HN 0.586 nan 8.150 nan 0.000 0.444 318 N N 0.121 118.782 118.700 -0.063 0.000 2.520 318 N HA -0.029 4.710 4.740 -0.002 0.000 0.185 318 N C 1.668 177.221 175.510 0.071 0.000 1.068 318 N CA 1.094 54.233 53.050 0.148 0.000 0.911 318 N CB -0.302 38.297 38.487 0.187 0.000 0.961 318 N HN 0.524 nan 8.380 nan 0.000 0.446 319 A N 0.313 123.124 122.820 -0.016 0.000 1.930 319 A HA -0.005 4.314 4.320 -0.002 0.000 0.215 319 A C 2.424 180.002 177.584 -0.010 0.000 1.176 319 A CA 0.749 52.784 52.037 -0.004 0.000 0.632 319 A CB -0.372 18.615 19.000 -0.022 0.000 0.819 319 A HN 0.079 nan 8.150 nan 0.000 0.445 320 V N -0.856 118.992 119.914 -0.110 0.000 2.358 320 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 320 V C 2.294 178.405 176.094 0.028 0.000 1.047 320 V CA 1.781 64.011 62.300 -0.117 0.000 1.035 320 V CB -1.023 30.640 31.823 -0.267 0.000 0.658 320 V HN 0.528 nan 8.190 nan 0.000 0.452 321 F N 1.161 121.169 119.950 0.096 0.000 2.126 321 F HA -0.149 4.376 4.527 -0.002 0.000 0.299 321 F C 2.214 178.086 175.800 0.120 0.000 1.096 321 F CA 1.398 59.466 58.000 0.114 0.000 1.255 321 F CB -1.456 37.585 39.000 0.068 0.000 0.997 321 F HN 0.256 nan 8.300 nan 0.000 0.479 322 N N -0.881 117.974 118.700 0.258 0.000 2.223 322 N HA -0.015 4.724 4.740 -0.002 0.000 0.185 322 N C 1.436 177.069 175.510 0.205 0.000 1.016 322 N CA 0.901 54.047 53.050 0.160 0.000 0.863 322 N CB -0.224 38.322 38.487 0.099 0.000 0.983 322 N HN 0.407 nan 8.380 nan 0.000 0.429 323 G N -0.347 108.621 108.800 0.280 0.000 2.164 323 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.154 323 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.154 323 G C -0.013 174.984 174.900 0.162 0.000 1.014 323 G CA -0.151 45.183 45.100 0.391 0.000 0.683 323 G HN 0.475 nan 8.290 nan 0.000 0.500 324 A N 0.067 122.939 122.820 0.086 0.000 2.511 324 A HA 0.519 4.838 4.320 -0.002 0.000 0.242 324 A C 1.073 178.659 177.584 0.002 0.000 1.069 324 A CA 1.260 53.313 52.037 0.028 0.000 0.763 324 A CB 0.185 19.188 19.000 0.006 0.000 1.001 324 A HN 0.305 nan 8.150 nan 0.000 0.498 325 D N 0.241 120.637 120.400 -0.007 0.000 2.123 325 D HA 0.033 4.672 4.640 -0.002 0.000 0.200 325 D C 0.055 176.350 176.300 -0.008 0.000 0.976 325 D CA 1.398 55.391 54.000 -0.013 0.000 0.831 325 D CB 0.081 40.876 40.800 -0.008 0.000 0.974 325 D HN 0.535 nan 8.370 nan 0.000 0.469 326 C N 0.083 119.376 119.300 -0.013 0.000 2.634 326 C HA 0.688 5.147 4.460 -0.002 0.000 0.313 326 C C -0.433 174.545 174.990 -0.020 0.000 1.198 326 C CA -1.112 57.901 59.018 -0.009 0.000 1.605 326 C CB 1.494 29.229 27.740 -0.007 0.000 2.196 326 C HN 0.114 nan 8.230 nan 0.000 0.486 327 V N 1.048 120.955 119.914 -0.010 0.000 2.769 327 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 327 V C -0.624 175.470 176.094 0.000 0.000 1.061 327 V CA -0.639 61.654 62.300 -0.013 0.000 0.931 327 V CB 1.723 33.538 31.823 -0.014 0.000 1.010 327 V HN 0.972 nan 8.190 nan 0.000 0.433 328 M N 4.148 123.746 119.600 -0.004 0.000 2.465 328 M HA 0.674 5.153 4.480 -0.002 0.000 0.316 328 M C -1.922 174.391 176.300 0.021 0.000 1.121 328 M CA -0.733 54.576 55.300 0.014 0.000 0.934 328 M CB 2.077 34.675 32.600 -0.002 0.000 1.692 328 M HN 0.752 nan 8.290 nan 0.000 0.444 329 L N 2.921 124.168 121.223 0.038 0.000 2.307 329 L HA 0.498 4.837 4.340 -0.002 0.000 0.284 329 L C -0.032 176.866 176.870 0.047 0.000 1.023 329 L CA -0.274 54.587 54.840 0.036 0.000 0.810 329 L CB 1.961 44.043 42.059 0.038 0.000 1.231 329 L HN 0.815 nan 8.230 nan 0.000 0.423 330 S N 1.247 116.968 115.700 0.035 0.000 3.446 330 S HA 0.169 4.638 4.470 -0.002 0.000 0.177 330 S C 1.590 176.204 174.600 0.024 0.000 0.834 330 S CA 0.344 58.570 58.200 0.044 0.000 1.201 330 S CB -0.174 63.053 63.200 0.045 0.000 0.765 330 S HN 0.860 nan 8.310 nan 0.000 0.761 331 G N 1.036 109.840 108.800 0.006 0.000 2.501 331 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.220 331 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.220 331 G C 0.986 175.852 174.900 -0.057 0.000 1.114 331 G CA 1.039 46.123 45.100 -0.027 0.000 0.757 331 G HN 0.522 nan 8.290 nan 0.000 0.559 332 E N 0.076 120.250 120.200 -0.043 0.000 2.051 332 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 332 E C 2.846 179.435 176.600 -0.018 0.000 0.991 332 E CA 1.892 58.264 56.400 -0.047 0.000 0.799 332 E CB -0.212 29.476 29.700 -0.021 0.000 0.748 332 E HN 0.578 nan 8.360 nan 0.000 0.449 333 T N -2.447 112.111 114.554 0.006 0.000 3.040 333 T HA 0.323 4.672 4.350 -0.002 0.000 0.252 333 T C 1.994 176.707 174.700 0.021 0.000 1.064 333 T CA 0.331 62.444 62.100 0.022 0.000 1.110 333 T CB 0.090 68.983 68.868 0.041 0.000 0.921 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.292 126.123 122.820 0.019 0.000 1.873 334 A HA 0.036 4.355 4.320 -0.002 0.000 0.215 334 A C 2.027 179.610 177.584 -0.001 0.000 1.186 334 A CA 1.567 53.618 52.037 0.023 0.000 0.616 334 A CB -0.352 18.657 19.000 0.014 0.000 0.823 334 A HN 0.762 nan 8.150 nan 0.000 0.442 335 K N -1.614 118.767 120.400 -0.031 0.000 2.665 335 K HA 0.352 4.671 4.320 -0.002 0.000 0.194 335 K C 0.460 177.017 176.600 -0.071 0.000 1.135 335 K CA 0.121 56.382 56.287 -0.044 0.000 1.089 335 K CB -0.059 32.411 32.500 -0.050 0.000 0.817 335 K HN 0.252 nan 8.250 nan 0.000 0.506 336 G N 1.174 109.925 108.800 -0.080 0.000 2.562 336 G HA2 0.129 4.088 3.960 -0.002 0.000 0.275 336 G HA3 0.129 4.088 3.960 -0.002 0.000 0.275 336 G C 0.051 174.892 174.900 -0.100 0.000 1.196 336 G CA -0.662 44.369 45.100 -0.115 0.000 0.908 336 G HN 0.130 nan 8.290 nan 0.000 0.524 337 K N -0.823 119.505 120.400 -0.120 0.000 2.305 337 K HA 0.030 4.349 4.320 -0.002 0.000 0.199 337 K C -0.254 176.063 176.600 -0.472 0.000 1.047 337 K CA 0.882 56.996 56.287 -0.289 0.000 0.976 337 K CB 0.165 32.452 32.500 -0.354 0.000 0.765 337 K HN 0.539 nan 8.250 nan 0.000 0.474 338 Y N 0.318 120.603 120.300 -0.025 0.000 2.480 338 Y HA 0.175 4.724 4.550 -0.002 0.000 0.356 338 Y C -1.919 173.983 175.900 0.004 0.000 0.922 338 Y CA -2.018 56.081 58.100 -0.001 0.000 1.146 338 Y CB 0.865 39.329 38.460 0.007 0.000 1.185 338 Y HN 0.019 nan 8.280 nan 0.000 0.624 339 P HA -0.131 nan 4.420 nan 0.000 0.218 339 P C 0.722 178.070 177.300 0.081 0.000 1.149 339 P CA 1.493 64.632 63.100 0.064 0.000 0.817 339 P CB 0.639 32.358 31.700 0.030 0.000 0.785 340 N N 0.316 119.069 118.700 0.090 0.000 2.207 340 N HA -0.096 4.643 4.740 -0.002 0.000 0.182 340 N C 1.740 177.316 175.510 0.111 0.000 1.020 340 N CA 1.105 54.206 53.050 0.086 0.000 0.858 340 N CB -0.678 37.852 38.487 0.073 0.000 0.991 340 N HN 0.160 nan 8.380 nan 0.000 0.427 341 E N 0.625 120.920 120.200 0.158 0.000 2.110 341 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 341 E C 1.928 178.658 176.600 0.217 0.000 0.988 341 E CA 0.341 56.854 56.400 0.188 0.000 0.804 341 E CB -0.326 29.501 29.700 0.212 0.000 0.745 341 E HN 0.070 nan 8.360 nan 0.000 0.458 342 V N -0.162 119.849 119.914 0.162 0.000 2.379 342 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 342 V C 1.949 178.118 176.094 0.124 0.000 1.044 342 V CA 1.338 63.714 62.300 0.126 0.000 1.036 342 V CB -0.067 31.798 31.823 0.069 0.000 0.664 342 V HN 0.146 nan 8.190 nan 0.000 0.453 343 V N -0.061 119.912 119.914 0.098 0.000 2.343 343 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 343 V C 2.491 178.630 176.094 0.074 0.000 1.051 343 V CA 2.505 64.850 62.300 0.076 0.000 1.036 343 V CB -0.850 31.010 31.823 0.062 0.000 0.654 343 V HN 0.597 nan 8.190 nan 0.000 0.451 344 Q N -1.380 118.466 119.800 0.076 0.000 2.084 344 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 344 Q C 2.210 178.211 176.000 0.002 0.000 0.978 344 Q CA 2.184 58.004 55.803 0.029 0.000 0.844 344 Q CB -0.264 28.481 28.738 0.012 0.000 0.898 344 Q HN 0.707 nan 8.270 nan 0.000 0.426 345 Y N 0.129 120.430 120.300 0.001 0.000 2.181 345 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 345 Y C 2.342 178.234 175.900 -0.012 0.000 1.146 345 Y CA 1.655 59.750 58.100 -0.008 0.000 1.164 345 Y CB -0.100 38.352 38.460 -0.015 0.000 0.982 345 Y HN 0.145 nan 8.280 nan 0.000 0.515 346 M N -0.710 118.983 119.600 0.154 0.000 2.117 346 M HA -0.204 4.275 4.480 -0.002 0.000 0.262 346 M C 2.271 178.590 176.300 0.033 0.000 1.065 346 M CA 1.964 57.311 55.300 0.078 0.000 1.114 346 M CB -0.156 32.478 32.600 0.057 0.000 1.361 346 M HN 0.241 nan 8.290 nan 0.000 0.408 347 A N 0.335 123.170 122.820 0.024 0.000 1.902 347 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 347 A C 2.205 179.775 177.584 -0.023 0.000 1.181 347 A CA 1.941 53.977 52.037 -0.000 0.000 0.623 347 A CB -0.803 18.199 19.000 0.004 0.000 0.818 347 A HN 0.623 nan 8.150 nan 0.000 0.443 348 R N -0.393 120.085 120.500 -0.037 0.000 2.092 348 R HA -0.048 4.291 4.340 -0.002 0.000 0.231 348 R C 1.867 178.144 176.300 -0.038 0.000 1.119 348 R CA 1.566 57.629 56.100 -0.062 0.000 0.970 348 R CB -0.336 29.881 30.300 -0.137 0.000 0.864 348 R HN 0.584 nan 8.270 nan 0.000 0.440 349 I N -0.286 120.280 120.570 -0.008 0.000 2.286 349 I HA -0.295 3.874 4.170 -0.002 0.000 0.245 349 I C 2.402 178.479 176.117 -0.067 0.000 1.104 349 I CA 0.714 62.007 61.300 -0.012 0.000 1.397 349 I CB -0.274 37.739 38.000 0.023 0.000 1.072 349 I HN 0.256 nan 8.210 nan 0.000 0.417 350 C N 0.602 119.863 119.300 -0.066 0.000 2.413 350 C HA -0.163 4.296 4.460 -0.002 0.000 0.277 350 C C 2.765 177.693 174.990 -0.103 0.000 1.265 350 C CA 0.740 59.700 59.018 -0.097 0.000 1.752 350 C CB -0.943 26.758 27.740 -0.065 0.000 1.998 350 C HN 0.483 nan 8.230 nan 0.000 0.489 351 L N 0.428 121.603 121.223 -0.080 0.000 2.109 351 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 351 L C 2.658 179.484 176.870 -0.073 0.000 1.086 351 L CA 1.588 56.376 54.840 -0.088 0.000 0.760 351 L CB -0.394 41.623 42.059 -0.070 0.000 0.910 351 L HN 0.327 nan 8.230 nan 0.000 0.437 352 E N 0.024 120.190 120.200 -0.055 0.000 2.072 352 E HA -0.177 4.172 4.350 -0.002 0.000 0.190 352 E C 2.052 178.646 176.600 -0.008 0.000 0.982 352 E CA 1.401 57.786 56.400 -0.025 0.000 0.803 352 E CB -0.065 29.627 29.700 -0.013 0.000 0.755 352 E HN 0.426 nan 8.360 nan 0.000 0.453 353 A N 0.557 123.323 122.820 -0.091 0.000 1.902 353 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 353 A C 2.217 179.786 177.584 -0.024 0.000 1.181 353 A CA 1.831 53.741 52.037 -0.212 0.000 0.623 353 A CB -0.749 17.878 19.000 -0.623 0.000 0.818 353 A HN 0.428 nan 8.150 nan 0.000 0.443 354 Q N -0.226 119.540 119.800 -0.058 0.000 2.181 354 Q HA -0.162 4.177 4.340 -0.002 0.000 0.205 354 Q C 2.170 178.198 176.000 0.046 0.000 0.980 354 Q CA 1.720 57.511 55.803 -0.020 0.000 0.862 354 Q CB -0.157 28.509 28.738 -0.120 0.000 0.905 354 Q HN 0.622 nan 8.270 nan 0.000 0.429 355 S N -0.077 115.650 115.700 0.044 0.000 2.370 355 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 355 S C 1.788 176.480 174.600 0.153 0.000 1.033 355 S CA 1.162 59.406 58.200 0.073 0.000 1.011 355 S CB -0.195 63.033 63.200 0.046 0.000 0.852 355 S HN 0.580 nan 8.310 nan 0.000 0.457 356 A N 0.266 123.230 122.820 0.240 0.000 2.081 356 A HA 0.302 4.621 4.320 -0.002 0.000 0.214 356 A C 0.800 178.630 177.584 0.411 0.000 1.158 356 A CA -0.051 52.168 52.037 0.303 0.000 0.724 356 A CB -0.245 18.949 19.000 0.324 0.000 0.826 356 A HN 0.386 nan 8.150 nan 0.000 0.463 357 L N 1.086 122.568 121.223 0.433 0.000 2.499 357 L HA 0.105 4.444 4.340 -0.002 0.000 0.273 357 L C 0.052 177.083 176.870 0.268 0.000 1.195 357 L CA 0.134 55.206 54.840 0.387 0.000 0.882 357 L CB 0.053 42.318 42.059 0.343 0.000 1.133 357 L HN 0.255 nan 8.230 nan 0.000 0.483 358 N N 3.279 122.067 118.700 0.147 0.000 2.767 358 N HA 0.082 4.821 4.740 -0.002 0.000 0.238 358 N C 0.584 176.214 175.510 0.201 0.000 1.083 358 N CA -0.078 52.984 53.050 0.020 0.000 0.964 358 N CB 0.538 38.766 38.487 -0.432 0.000 1.252 358 N HN 0.682 nan 8.380 nan 0.000 0.512 359 E N 0.898 121.270 120.200 0.287 0.000 2.110 359 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 359 E C 0.863 177.703 176.600 0.401 0.000 0.988 359 E CA 1.161 57.779 56.400 0.363 0.000 0.804 359 E CB -0.115 29.803 29.700 0.362 0.000 0.745 359 E HN 0.588 nan 8.360 nan 0.000 0.458 360 Y N 0.563 120.943 120.300 0.133 0.000 2.181 360 Y HA -0.229 4.321 4.550 0.000 0.000 0.288 360 Y C 2.064 177.956 175.900 -0.013 0.000 1.146 360 Y CA 1.052 59.051 58.100 -0.169 0.000 1.164 360 Y CB -0.393 37.911 38.460 -0.260 0.000 0.982 360 Y HN -0.136 nan 8.280 nan 0.000 0.515 361 V N -0.224 119.673 119.914 -0.028 0.000 2.295 361 V HA -0.319 3.800 4.120 -0.002 0.000 0.246 361 V C 2.245 178.301 176.094 -0.063 0.000 1.049 361 V CA 2.146 64.368 62.300 -0.130 0.000 1.024 361 V CB -0.975 30.785 31.823 -0.106 0.000 0.648 361 V HN 0.463 nan 8.190 nan 0.000 0.447 362 F N -0.277 119.653 119.950 -0.035 0.000 2.065 362 F HA -0.309 4.217 4.527 -0.002 0.000 0.298 362 F C 2.239 178.068 175.800 0.047 0.000 1.112 362 F CA 2.441 60.453 58.000 0.020 0.000 1.212 362 F CB -0.353 38.700 39.000 0.089 0.000 0.975 362 F HN 0.251 nan 8.300 nan 0.000 0.476 363 F N 1.537 121.608 119.950 0.202 0.000 2.091 363 F HA -0.290 4.236 4.527 -0.001 0.000 0.299 363 F C 2.226 178.033 175.800 0.011 0.000 1.103 363 F CA 2.062 60.136 58.000 0.124 0.000 1.228 363 F CB -1.099 37.941 39.000 0.067 0.000 0.984 363 F HN -0.048 nan 8.300 nan 0.000 0.477 364 N N 0.066 118.429 118.700 -0.563 0.000 2.244 364 N HA -0.130 4.609 4.740 -0.002 0.000 0.183 364 N C 2.020 177.319 175.510 -0.352 0.000 1.016 364 N CA 1.408 54.053 53.050 -0.675 0.000 0.866 364 N CB -0.385 37.711 38.487 -0.652 0.000 0.980 364 N HN 0.305 nan 8.380 nan 0.000 0.430 365 S N 1.420 116.986 115.700 -0.223 0.000 2.356 365 S HA 0.007 4.476 4.470 -0.002 0.000 0.223 365 S C 2.136 176.679 174.600 -0.094 0.000 1.032 365 S CA 0.621 58.727 58.200 -0.156 0.000 1.005 365 S CB -0.127 62.967 63.200 -0.177 0.000 0.867 365 S HN 0.237 nan 8.310 nan 0.000 0.449 366 I N 1.451 122.007 120.570 -0.023 0.000 2.286 366 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 366 I C 2.592 178.738 176.117 0.048 0.000 1.115 366 I CA 1.117 62.428 61.300 0.017 0.000 1.392 366 I CB -0.215 37.818 38.000 0.054 0.000 1.065 366 I HN 0.202 nan 8.210 nan 0.000 0.418 367 K N 1.519 121.947 120.400 0.047 0.000 2.026 367 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 367 K C 2.053 178.645 176.600 -0.013 0.000 1.048 367 K CA 1.598 57.926 56.287 0.068 0.000 0.929 367 K CB -0.033 32.347 32.500 -0.200 0.000 0.713 367 K HN 0.214 nan 8.250 nan 0.000 0.439 368 K N 0.400 120.750 120.400 -0.084 0.000 2.281 368 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 368 K C 1.567 178.145 176.600 -0.038 0.000 1.046 368 K CA 0.843 57.086 56.287 -0.074 0.000 0.938 368 K CB 0.037 32.476 32.500 -0.101 0.000 0.737 368 K HN 0.188 nan 8.250 nan 0.000 0.458 369 L N 1.079 122.290 121.223 -0.021 0.000 2.741 369 L HA 0.083 4.422 4.340 -0.002 0.000 0.237 369 L C -0.134 176.751 176.870 0.024 0.000 1.178 369 L CA -0.258 54.578 54.840 -0.007 0.000 0.973 369 L CB 0.200 42.247 42.059 -0.021 0.000 1.255 369 L HN 0.079 nan 8.230 nan 0.000 0.498 370 Q N -0.097 119.730 119.800 0.044 0.000 2.256 370 Q HA 0.191 4.530 4.340 -0.002 0.000 0.257 370 Q C -0.234 175.813 176.000 0.078 0.000 0.936 370 Q CA -0.351 55.499 55.803 0.079 0.000 0.903 370 Q CB 1.411 30.222 28.738 0.122 0.000 1.263 370 Q HN 0.167 nan 8.270 nan 0.000 0.440 371 H N 3.225 122.304 119.070 0.015 0.000 3.034 371 H HA 0.093 4.648 4.556 -0.001 0.000 0.324 371 H C -0.717 174.617 175.328 0.009 0.000 1.015 371 H CA 0.404 56.456 56.048 0.006 0.000 1.429 371 H CB 0.398 30.161 29.762 0.003 0.000 1.429 371 H HN 0.491 nan 8.280 nan 0.000 0.585 372 I N 8.346 128.592 120.570 -0.540 0.000 2.377 372 I HA 0.201 4.370 4.170 -0.002 0.000 0.293 372 I C -1.822 173.874 176.117 -0.701 0.000 0.987 372 I CA -1.992 59.037 61.300 -0.451 0.000 1.185 372 I CB 1.929 39.802 38.000 -0.211 0.000 1.341 372 I HN 0.561 nan 8.210 nan 0.000 0.455 373 P HA 0.301 nan 4.420 nan 0.000 0.278 373 P C -0.806 176.414 177.300 -0.134 0.000 1.238 373 P CA -0.505 62.477 63.100 -0.198 0.000 0.794 373 P CB 0.993 32.635 31.700 -0.098 0.000 0.955 374 M N 0.894 120.453 119.600 -0.068 0.000 2.227 374 M HA 0.174 4.653 4.480 -0.002 0.000 0.316 374 M C 1.182 177.476 176.300 -0.008 0.000 1.144 374 M CA -0.227 55.068 55.300 -0.008 0.000 1.121 374 M CB 0.589 33.191 32.600 0.004 0.000 1.440 374 M HN 0.429 nan 8.290 nan 0.000 0.473 375 S N 0.820 116.519 115.700 -0.002 0.000 2.600 375 S HA 0.363 4.832 4.470 -0.002 0.000 0.265 375 S C 0.966 175.541 174.600 -0.041 0.000 1.325 375 S CA -0.346 57.829 58.200 -0.042 0.000 1.002 375 S CB 1.087 64.243 63.200 -0.072 0.000 0.921 375 S HN 0.742 nan 8.310 nan 0.000 0.554 376 A N 1.665 124.445 122.820 -0.068 0.000 1.908 376 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 376 A C 1.925 179.539 177.584 0.050 0.000 1.181 376 A CA 1.864 53.904 52.037 0.005 0.000 0.627 376 A CB -1.213 17.830 19.000 0.071 0.000 0.818 376 A HN 0.999 nan 8.150 nan 0.000 0.445 377 D N -0.394 120.012 120.400 0.010 0.000 2.144 377 D HA -0.196 4.443 4.640 -0.002 0.000 0.200 377 D C 1.723 178.072 176.300 0.080 0.000 0.978 377 D CA 1.464 55.536 54.000 0.119 0.000 0.833 377 D CB -0.689 40.188 40.800 0.127 0.000 0.961 377 D HN 0.687 nan 8.370 nan 0.000 0.470 378 E N 0.764 120.997 120.200 0.055 0.000 2.072 378 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 378 E C 2.163 178.766 176.600 0.006 0.000 0.982 378 E CA 0.942 57.396 56.400 0.089 0.000 0.803 378 E CB -0.102 29.675 29.700 0.128 0.000 0.755 378 E HN 0.262 nan 8.360 nan 0.000 0.453 379 A N 0.523 123.337 122.820 -0.009 0.000 1.908 379 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 379 A C 2.409 179.959 177.584 -0.057 0.000 1.181 379 A CA 1.497 53.506 52.037 -0.047 0.000 0.627 379 A CB -0.833 18.153 19.000 -0.023 0.000 0.818 379 A HN 0.231 nan 8.150 nan 0.000 0.445 380 V N -0.708 119.197 119.914 -0.015 0.000 2.252 380 V HA -0.375 3.744 4.120 -0.002 0.000 0.249 380 V C 2.697 178.767 176.094 -0.040 0.000 1.056 380 V CA 2.318 64.609 62.300 -0.014 0.000 1.022 380 V CB -1.024 30.814 31.823 0.025 0.000 0.641 380 V HN 0.732 nan 8.190 nan 0.000 0.445 381 C N -0.847 118.434 119.300 -0.031 0.000 2.440 381 C HA -0.119 4.340 4.460 -0.002 0.000 0.278 381 C C 3.251 178.148 174.990 -0.154 0.000 1.295 381 C CA 1.431 60.432 59.018 -0.029 0.000 1.738 381 C CB -0.950 26.842 27.740 0.087 0.000 1.987 381 C HN 0.673 nan 8.230 nan 0.000 0.492 382 S N 0.441 115.914 115.700 -0.379 0.000 2.368 382 S HA -0.126 4.343 4.470 -0.002 0.000 0.224 382 S C 1.984 176.515 174.600 -0.115 0.000 1.029 382 S CA 2.013 59.884 58.200 -0.549 0.000 0.988 382 S CB -0.244 62.499 63.200 -0.762 0.000 0.838 382 S HN 0.617 nan 8.310 nan 0.000 0.462 383 S N 1.093 116.742 115.700 -0.085 0.000 2.428 383 S HA 0.191 4.660 4.470 -0.002 0.000 0.230 383 S C 2.136 176.723 174.600 -0.022 0.000 1.014 383 S CA 0.784 58.976 58.200 -0.013 0.000 0.957 383 S CB -0.472 62.715 63.200 -0.023 0.000 0.784 383 S HN 0.687 nan 8.310 nan 0.000 0.499 384 A N 1.208 123.994 122.820 -0.056 0.000 1.877 384 A HA -0.041 4.278 4.320 -0.002 0.000 0.216 384 A C 2.287 179.814 177.584 -0.095 0.000 1.186 384 A CA 1.456 53.452 52.037 -0.068 0.000 0.620 384 A CB -0.935 18.026 19.000 -0.064 0.000 0.822 384 A HN 0.334 nan 8.150 nan 0.000 0.443 385 V N 1.382 121.217 119.914 -0.132 0.000 2.407 385 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 385 V C 2.492 178.428 176.094 -0.263 0.000 1.055 385 V CA 2.079 64.221 62.300 -0.263 0.000 1.049 385 V CB -1.064 30.548 31.823 -0.352 0.000 0.662 385 V HN 0.753 nan 8.190 nan 0.000 0.455 386 N N 0.366 119.017 118.700 -0.082 0.000 2.061 386 N HA -0.213 4.526 4.740 -0.002 0.000 0.193 386 N C 1.931 177.515 175.510 0.124 0.000 1.030 386 N CA 2.127 55.291 53.050 0.190 0.000 0.856 386 N CB -0.048 38.601 38.487 0.269 0.000 1.023 386 N HN 0.478 nan 8.380 nan 0.000 0.424 387 S N 0.245 115.957 115.700 0.019 0.000 2.383 387 S HA -0.091 4.378 4.470 -0.002 0.000 0.229 387 S C 2.151 176.715 174.600 -0.060 0.000 1.030 387 S CA 0.984 59.167 58.200 -0.029 0.000 1.002 387 S CB -0.330 62.828 63.200 -0.069 0.000 0.829 387 S HN 0.204 nan 8.310 nan 0.000 0.467 388 V N 0.537 120.383 119.914 -0.115 0.000 2.287 388 V HA -0.221 3.898 4.120 -0.002 0.000 0.248 388 V C 1.960 177.935 176.094 -0.197 0.000 1.053 388 V CA 1.781 63.960 62.300 -0.201 0.000 1.027 388 V CB -0.825 30.789 31.823 -0.349 0.000 0.646 388 V HN 0.482 nan 8.190 nan 0.000 0.447 389 Y N 0.477 120.748 120.300 -0.049 0.000 2.242 389 Y HA -0.158 4.391 4.550 -0.002 0.000 0.291 389 Y C 2.561 178.446 175.900 -0.026 0.000 1.137 389 Y CA 1.588 59.675 58.100 -0.022 0.000 1.181 389 Y CB -0.319 38.183 38.460 0.069 0.000 0.989 389 Y HN 0.332 nan 8.280 nan 0.000 0.527 390 E N -0.917 119.365 120.200 0.135 0.000 2.152 390 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 390 E C 1.843 178.463 176.600 0.032 0.000 0.983 390 E CA 1.683 58.127 56.400 0.074 0.000 0.818 390 E CB -0.100 29.636 29.700 0.060 0.000 0.758 390 E HN 0.525 nan 8.360 nan 0.000 0.467 391 T N -2.304 112.254 114.554 0.006 0.000 3.040 391 T HA 0.149 4.498 4.350 -0.002 0.000 0.250 391 T C 0.538 175.308 174.700 0.117 0.000 1.058 391 T CA -0.326 61.790 62.100 0.027 0.000 0.988 391 T CB 0.150 68.939 68.868 -0.131 0.000 0.993 391 T HN -0.039 nan 8.240 nan 0.000 0.519 392 K N 1.189 121.618 120.400 0.049 0.000 3.096 392 K HA -0.125 4.194 4.320 -0.002 0.000 0.266 392 K C 0.355 176.983 176.600 0.046 0.000 1.043 392 K CA 0.243 56.549 56.287 0.031 0.000 0.758 392 K CB -2.348 30.181 32.500 0.048 0.000 1.260 392 K HN 0.737 nan 8.250 nan 0.000 0.481 393 A N 1.169 124.008 122.820 0.032 0.000 2.531 393 A HA 0.017 4.336 4.320 -0.002 0.000 0.236 393 A C 1.082 178.651 177.584 -0.026 0.000 1.062 393 A CA 0.382 52.447 52.037 0.047 0.000 0.760 393 A CB 0.276 19.277 19.000 0.002 0.000 0.995 393 A HN 0.357 nan 8.150 nan 0.000 0.501 394 K N 0.309 120.706 120.400 -0.005 0.000 2.358 394 K HA 0.405 4.724 4.320 -0.002 0.000 0.197 394 K C 0.063 176.617 176.600 -0.077 0.000 1.025 394 K CA 0.860 57.126 56.287 -0.035 0.000 1.104 394 K CB 0.409 32.913 32.500 0.007 0.000 0.855 394 K HN 0.833 nan 8.250 nan 0.000 0.531 395 A N 0.930 123.711 122.820 -0.065 0.000 2.599 395 A HA 0.608 4.927 4.320 -0.002 0.000 0.294 395 A C -1.382 176.168 177.584 -0.057 0.000 1.055 395 A CA -0.815 51.172 52.037 -0.084 0.000 0.683 395 A CB 1.110 20.118 19.000 0.014 0.000 1.278 395 A HN 0.026 nan 8.150 nan 0.000 0.412 396 M N 1.212 120.771 119.600 -0.069 0.000 2.528 396 M HA 0.625 5.104 4.480 -0.002 0.000 0.321 396 M C -1.025 175.275 176.300 0.001 0.000 1.153 396 M CA -0.966 54.310 55.300 -0.040 0.000 0.951 396 M CB 2.093 34.655 32.600 -0.063 0.000 1.705 396 M HN 0.364 nan 8.290 nan 0.000 0.451 397 V N 2.854 122.779 119.914 0.018 0.000 2.487 397 V HA 0.615 4.734 4.120 -0.002 0.000 0.298 397 V C -0.580 175.536 176.094 0.037 0.000 1.028 397 V CA -0.725 61.598 62.300 0.038 0.000 0.860 397 V CB 2.088 33.943 31.823 0.054 0.000 0.991 397 V HN 0.678 nan 8.190 nan 0.000 0.427 398 V N 5.433 125.366 119.914 0.032 0.000 2.604 398 V HA 0.525 4.644 4.120 -0.002 0.000 0.305 398 V C -0.391 175.722 176.094 0.031 0.000 1.043 398 V CA -0.736 61.588 62.300 0.040 0.000 0.888 398 V CB 2.058 33.901 31.823 0.034 0.000 0.995 398 V HN 0.632 nan 8.190 nan 0.000 0.429 399 L N 3.335 124.585 121.223 0.045 0.000 2.257 399 L HA 0.669 5.008 4.340 -0.002 0.000 0.290 399 L C 0.108 176.995 176.870 0.027 0.000 1.044 399 L CA 0.165 55.010 54.840 0.008 0.000 0.810 399 L CB 1.373 43.415 42.059 -0.028 0.000 1.193 399 L HN 0.747 nan 8.230 nan 0.000 0.425 400 S N 2.251 117.965 115.700 0.024 0.000 2.619 400 S HA 0.406 4.875 4.470 -0.002 0.000 0.280 400 S C 0.214 174.841 174.600 0.044 0.000 1.150 400 S CA -0.728 57.496 58.200 0.040 0.000 0.978 400 S CB 1.298 64.525 63.200 0.046 0.000 1.041 400 S HN 0.622 nan 8.310 nan 0.000 0.485 401 N N 2.102 120.831 118.700 0.049 0.000 2.439 401 N HA -0.019 4.720 4.740 -0.002 0.000 0.176 401 N C 1.688 177.235 175.510 0.061 0.000 1.029 401 N CA 1.504 54.591 53.050 0.061 0.000 0.886 401 N CB -0.282 38.241 38.487 0.060 0.000 1.057 401 N HN 0.785 nan 8.380 nan 0.000 0.437 402 T N -2.960 111.626 114.554 0.054 0.000 3.057 402 T HA 0.302 4.651 4.350 -0.002 0.000 0.254 402 T C 1.443 176.170 174.700 0.045 0.000 1.094 402 T CA 0.950 63.079 62.100 0.048 0.000 1.088 402 T CB 0.374 69.269 68.868 0.046 0.000 0.934 402 T HN 0.297 nan 8.240 nan 0.000 0.497 403 G N 1.479 110.307 108.800 0.047 0.000 2.194 403 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.236 403 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.236 403 G C 1.111 176.039 174.900 0.046 0.000 0.987 403 G CA 0.303 45.429 45.100 0.044 0.000 0.635 403 G HN 0.499 nan 8.290 nan 0.000 0.520 404 R N 0.857 121.387 120.500 0.051 0.000 2.082 404 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 404 R C 2.816 179.155 176.300 0.065 0.000 1.136 404 R CA 2.086 58.219 56.100 0.056 0.000 0.935 404 R CB -0.603 29.733 30.300 0.061 0.000 0.842 404 R HN 0.427 nan 8.270 nan 0.000 0.430 405 S N 0.704 116.448 115.700 0.073 0.000 2.383 405 S HA -0.176 4.293 4.470 -0.002 0.000 0.229 405 S C 2.058 176.701 174.600 0.071 0.000 1.030 405 S CA 1.285 59.533 58.200 0.080 0.000 1.002 405 S CB -0.231 63.017 63.200 0.080 0.000 0.829 405 S HN 0.497 nan 8.310 nan 0.000 0.467 406 A N 1.798 124.653 122.820 0.057 0.000 1.898 406 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 406 A C 2.181 179.793 177.584 0.048 0.000 1.181 406 A CA 1.131 53.196 52.037 0.047 0.000 0.620 406 A CB -0.401 18.621 19.000 0.037 0.000 0.819 406 A HN 0.390 nan 8.150 nan 0.000 0.442 407 R N -1.385 119.143 120.500 0.048 0.000 2.115 407 R HA -0.012 4.327 4.340 -0.002 0.000 0.226 407 R C 1.969 178.301 176.300 0.052 0.000 1.100 407 R CA 1.079 57.203 56.100 0.040 0.000 0.980 407 R CB -0.365 29.956 30.300 0.034 0.000 0.875 407 R HN 0.454 nan 8.270 nan 0.000 0.445 408 L N 0.447 121.719 121.223 0.081 0.000 2.093 408 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 408 L C 1.949 178.946 176.870 0.212 0.000 1.085 408 L CA 1.444 56.363 54.840 0.132 0.000 0.755 408 L CB -0.034 42.109 42.059 0.140 0.000 0.904 408 L HN -0.100 nan 8.230 nan 0.000 0.435 409 V N -0.595 119.413 119.914 0.156 0.000 2.379 409 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 409 V C 2.680 178.862 176.094 0.146 0.000 1.044 409 V CA 1.322 63.720 62.300 0.163 0.000 1.036 409 V CB -1.316 30.553 31.823 0.078 0.000 0.664 409 V HN 0.506 nan 8.190 nan 0.000 0.453 410 A N 0.080 122.946 122.820 0.077 0.000 2.015 410 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 410 A C 2.313 179.902 177.584 0.008 0.000 1.163 410 A CA 1.932 53.989 52.037 0.033 0.000 0.646 410 A CB -0.514 18.494 19.000 0.013 0.000 0.806 410 A HN 0.537 nan 8.150 nan 0.000 0.448 411 K N -1.310 119.085 120.400 -0.009 0.000 2.089 411 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 411 K C 0.972 177.457 176.600 -0.192 0.000 1.048 411 K CA 1.929 58.127 56.287 -0.149 0.000 0.926 411 K CB -0.320 32.015 32.500 -0.275 0.000 0.714 411 K HN 0.558 nan 8.250 nan 0.000 0.448 412 Y N 0.973 121.348 120.300 0.125 0.000 2.461 412 Y HA 0.207 4.756 4.550 -0.001 0.000 0.277 412 Y C -0.221 175.811 175.900 0.221 0.000 1.182 412 Y CA -0.156 58.095 58.100 0.251 0.000 1.276 412 Y CB 0.339 38.975 38.460 0.292 0.000 1.087 412 Y HN -0.029 nan 8.280 nan 0.000 0.519 413 R N 0.131 120.726 120.500 0.158 0.000 2.974 413 R HA -0.160 4.179 4.340 -0.002 0.000 0.258 413 R C -2.971 173.422 176.300 0.154 0.000 0.892 413 R CA 0.194 56.337 56.100 0.072 0.000 0.664 413 R CB -1.782 28.486 30.300 -0.054 0.000 1.478 413 R HN 0.268 nan 8.270 nan 0.000 0.498 414 P HA 0.027 nan 4.420 nan 0.000 0.274 414 P C 0.267 177.516 177.300 -0.085 0.000 1.237 414 P CA -0.288 62.729 63.100 -0.140 0.000 0.793 414 P CB 0.475 32.044 31.700 -0.218 0.000 0.977 415 N N 0.300 118.852 118.700 -0.246 0.000 2.346 415 N HA 0.054 4.793 4.740 -0.002 0.000 0.225 415 N C -0.078 175.423 175.510 -0.014 0.000 1.144 415 N CA -0.440 52.599 53.050 -0.018 0.000 0.837 415 N CB -1.247 37.288 38.487 0.079 0.000 1.069 415 N HN 0.421 nan 8.380 nan 0.000 0.487 416 C N -2.558 116.666 119.300 -0.127 0.000 2.971 416 C HA 0.776 5.235 4.460 -0.002 0.000 0.310 416 C C -2.936 171.740 174.990 -0.525 0.000 1.285 416 C CA -2.141 56.719 59.018 -0.262 0.000 1.593 416 C CB 1.581 29.171 27.740 -0.251 0.000 2.076 416 C HN 0.032 nan 8.230 nan 0.000 0.472 417 P HA 0.397 nan 4.420 nan 0.000 0.269 417 P C -0.851 176.196 177.300 -0.421 0.000 1.209 417 P CA 0.253 62.746 63.100 -1.012 0.000 0.776 417 P CB 0.266 31.091 31.700 -1.458 0.000 0.876 418 I N 2.016 122.446 120.570 -0.233 0.000 2.354 418 I HA 0.222 4.391 4.170 -0.002 0.000 0.292 418 I C -0.309 175.804 176.117 -0.007 0.000 0.989 418 I CA -0.771 60.475 61.300 -0.090 0.000 1.188 418 I CB 1.538 39.509 38.000 -0.049 0.000 1.342 418 I HN -0.036 nan 8.210 nan 0.000 0.457 419 V N 5.993 125.931 119.914 0.041 0.000 2.347 419 V HA 0.192 4.311 4.120 -0.002 0.000 0.280 419 V C -0.175 175.932 176.094 0.022 0.000 1.021 419 V CA -0.575 61.776 62.300 0.086 0.000 0.847 419 V CB 1.362 33.304 31.823 0.198 0.000 0.990 419 V HN 0.859 nan 8.190 nan 0.000 0.444 420 C N 6.869 126.162 119.300 -0.012 0.000 2.307 420 C HA 0.665 5.124 4.460 -0.002 0.000 0.340 420 C C 0.151 175.118 174.990 -0.037 0.000 1.275 420 C CA -0.285 58.726 59.018 -0.012 0.000 1.811 420 C CB 0.182 27.924 27.740 0.002 0.000 2.372 420 C HN 0.691 nan 8.230 nan 0.000 0.531 421 V N 6.894 126.793 119.914 -0.025 0.000 2.333 421 V HA 0.469 4.588 4.120 -0.002 0.000 0.274 421 V C 0.567 176.658 176.094 -0.005 0.000 1.028 421 V CA 0.114 62.397 62.300 -0.029 0.000 0.851 421 V CB 1.224 33.010 31.823 -0.062 0.000 1.000 421 V HN 0.986 nan 8.190 nan 0.000 0.456 422 T N 2.288 116.873 114.554 0.053 0.000 2.908 422 T HA 0.415 4.764 4.350 -0.002 0.000 0.290 422 T C 0.884 175.689 174.700 0.174 0.000 1.034 422 T CA 0.216 62.375 62.100 0.099 0.000 1.010 422 T CB 1.775 70.709 68.868 0.111 0.000 1.068 422 T HN 0.822 nan 8.240 nan 0.000 0.481 423 T N 1.136 115.792 114.554 0.171 0.000 3.105 423 T HA 0.406 4.755 4.350 -0.002 0.000 0.253 423 T C 0.539 175.461 174.700 0.370 0.000 1.047 423 T CA -0.257 61.967 62.100 0.207 0.000 0.944 423 T CB -0.039 68.925 68.868 0.160 0.000 1.016 423 T HN 0.406 nan 8.240 nan 0.000 0.544 424 R N 0.306 121.001 120.500 0.324 0.000 2.480 424 R HA 0.549 4.888 4.340 -0.002 0.000 0.306 424 R C 0.278 176.649 176.300 0.118 0.000 0.958 424 R CA -0.765 55.468 56.100 0.222 0.000 0.861 424 R CB 1.394 31.763 30.300 0.115 0.000 1.171 424 R HN -0.035 nan 8.270 nan 0.000 0.445 425 L N 2.666 123.823 121.223 -0.111 0.000 2.201 425 L HA -0.094 4.245 4.340 -0.002 0.000 0.212 425 L C 2.115 178.904 176.870 -0.136 0.000 1.105 425 L CA 1.785 56.441 54.840 -0.305 0.000 0.775 425 L CB -0.385 41.333 42.059 -0.568 0.000 0.913 425 L HN 0.709 nan 8.230 nan 0.000 0.440 426 Q N -1.476 118.276 119.800 -0.080 0.000 2.084 426 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 426 Q C 1.902 177.891 176.000 -0.019 0.000 0.978 426 Q CA 2.264 58.038 55.803 -0.050 0.000 0.844 426 Q CB -0.039 28.677 28.738 -0.037 0.000 0.898 426 Q HN 0.441 nan 8.270 nan 0.000 0.426 427 T N 0.096 114.654 114.554 0.007 0.000 2.720 427 T HA -0.219 4.130 4.350 -0.002 0.000 0.268 427 T C 1.924 176.637 174.700 0.021 0.000 1.037 427 T CA 1.352 63.467 62.100 0.025 0.000 1.144 427 T CB -0.584 68.314 68.868 0.050 0.000 0.864 427 T HN 0.455 nan 8.240 nan 0.000 0.444 428 C N 1.467 120.777 119.300 0.017 0.000 2.393 428 C HA -0.122 4.337 4.460 -0.002 0.000 0.276 428 C C 2.860 177.849 174.990 -0.002 0.000 1.215 428 C CA 0.711 59.733 59.018 0.006 0.000 1.743 428 C CB -1.082 26.652 27.740 -0.010 0.000 2.044 428 C HN 0.574 nan 8.230 nan 0.000 0.464 429 R N 0.384 120.873 120.500 -0.018 0.000 2.073 429 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 429 R C 2.350 178.652 176.300 0.004 0.000 1.134 429 R CA 1.414 57.505 56.100 -0.014 0.000 0.952 429 R CB -0.499 29.780 30.300 -0.034 0.000 0.850 429 R HN 0.682 nan 8.270 nan 0.000 0.433 430 Q N 0.667 120.469 119.800 0.004 0.000 2.124 430 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 430 Q C 1.976 177.995 176.000 0.031 0.000 0.977 430 Q CA 1.051 56.865 55.803 0.018 0.000 0.850 430 Q CB -0.075 28.672 28.738 0.015 0.000 0.901 430 Q HN 0.368 nan 8.270 nan 0.000 0.429 431 L N 1.214 122.454 121.223 0.029 0.000 2.622 431 L HA -0.073 4.266 4.340 -0.002 0.000 0.233 431 L C 1.150 178.044 176.870 0.039 0.000 1.156 431 L CA -0.114 54.746 54.840 0.033 0.000 0.866 431 L CB -0.239 41.838 42.059 0.030 0.000 0.980 431 L HN 0.173 nan 8.230 nan 0.000 0.448 432 N N 0.675 119.400 118.700 0.041 0.000 2.515 432 N HA -0.041 4.698 4.740 -0.002 0.000 0.185 432 N C 1.553 177.099 175.510 0.060 0.000 1.109 432 N CA 0.832 53.913 53.050 0.050 0.000 0.903 432 N CB 0.134 38.649 38.487 0.047 0.000 0.969 432 N HN 0.557 nan 8.380 nan 0.000 0.450 433 I N -3.537 117.071 120.570 0.063 0.000 3.956 433 I HA 0.234 4.403 4.170 -0.002 0.000 0.333 433 I C -0.287 175.854 176.117 0.041 0.000 1.302 433 I CA 0.025 61.364 61.300 0.065 0.000 1.122 433 I CB 0.114 38.171 38.000 0.095 0.000 1.013 433 I HN -0.299 nan 8.210 nan 0.000 0.405 434 T N 3.316 117.892 114.554 0.037 0.000 2.743 434 T HA 0.156 4.505 4.350 -0.002 0.000 0.292 434 T C -0.100 174.614 174.700 0.024 0.000 0.972 434 T CA -0.282 61.833 62.100 0.025 0.000 0.967 434 T CB 1.122 70.005 68.868 0.025 0.000 0.926 434 T HN 0.274 nan 8.240 nan 0.000 0.459 435 Q N 2.284 122.090 119.800 0.009 0.000 2.315 435 Q HA 0.128 4.467 4.340 -0.002 0.000 0.289 435 Q C 1.107 177.120 176.000 0.021 0.000 1.044 435 Q CA 1.387 57.194 55.803 0.007 0.000 0.920 435 Q CB 0.182 28.903 28.738 -0.028 0.000 1.214 435 Q HN 1.082 nan 8.270 nan 0.000 0.392 436 G N 2.570 111.406 108.800 0.059 0.000 2.155 436 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.257 436 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.257 436 G C -0.238 174.687 174.900 0.041 0.000 0.983 436 G CA 0.259 45.413 45.100 0.089 0.000 0.676 436 G HN 0.589 nan 8.290 nan 0.000 0.528 437 V N 0.041 119.984 119.914 0.048 0.000 2.555 437 V HA 0.680 4.799 4.120 -0.002 0.000 0.302 437 V C 0.007 176.143 176.094 0.070 0.000 1.038 437 V CA -0.735 61.588 62.300 0.039 0.000 0.887 437 V CB 1.921 33.762 31.823 0.030 0.000 0.991 437 V HN 0.343 nan 8.190 nan 0.000 0.434 438 E N 1.787 122.036 120.200 0.081 0.000 2.234 438 E HA 0.522 4.871 4.350 -0.002 0.000 0.266 438 E C -1.165 175.411 176.600 -0.041 0.000 0.877 438 E CA -0.460 55.998 56.400 0.097 0.000 0.758 438 E CB 2.211 32.091 29.700 0.300 0.000 1.170 438 E HN 0.639 nan 8.360 nan 0.000 0.415 439 S N 1.445 117.093 115.700 -0.085 0.000 2.508 439 S HA 0.415 4.884 4.470 -0.002 0.000 0.284 439 S C -0.424 174.020 174.600 -0.260 0.000 1.192 439 S CA -0.692 57.435 58.200 -0.121 0.000 1.070 439 S CB 1.284 64.466 63.200 -0.030 0.000 1.004 439 S HN 0.227 nan 8.310 nan 0.000 0.493 440 V N 4.086 123.859 119.914 -0.236 0.000 2.409 440 V HA 0.387 4.506 4.120 -0.002 0.000 0.291 440 V C -0.585 175.531 176.094 0.037 0.000 1.020 440 V CA -0.787 61.386 62.300 -0.212 0.000 0.848 440 V CB 1.058 32.701 31.823 -0.299 0.000 0.990 440 V HN 0.828 nan 8.190 nan 0.000 0.430 441 F N 6.081 125.999 119.950 -0.053 0.000 2.427 441 F HA 0.531 5.057 4.527 -0.001 0.000 0.352 441 F C -0.637 175.208 175.800 0.075 0.000 1.100 441 F CA -1.171 56.835 58.000 0.010 0.000 1.191 441 F CB 0.732 39.723 39.000 -0.016 0.000 1.128 441 F HN 0.433 nan 8.300 nan 0.000 0.533 442 F N 6.740 126.267 119.950 -0.705 0.000 2.382 442 F HA 0.256 4.782 4.527 -0.002 0.000 0.361 442 F C -0.236 174.964 175.800 -1.000 0.000 1.109 442 F CA -0.898 56.712 58.000 -0.649 0.000 1.031 442 F CB 0.263 39.083 39.000 -0.300 0.000 1.234 442 F HN 0.391 nan 8.300 nan 0.000 0.445 443 D N 5.249 124.838 120.400 -1.351 0.000 2.441 443 D HA 0.157 4.796 4.640 -0.002 0.000 0.243 443 D C 1.130 177.062 176.300 -0.612 0.000 1.257 443 D CA 0.417 53.850 54.000 -0.945 0.000 1.027 443 D CB 1.154 41.642 40.800 -0.519 0.000 1.084 443 D HN 0.706 nan 8.370 nan 0.000 0.514 444 A N 3.494 126.132 122.820 -0.304 0.000 2.070 444 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 444 A C 1.742 179.200 177.584 -0.210 0.000 1.159 444 A CA 1.011 52.972 52.037 -0.128 0.000 0.656 444 A CB 0.025 19.057 19.000 0.054 0.000 0.800 444 A HN 0.396 nan 8.150 nan 0.000 0.453 445 D N -0.011 120.294 120.400 -0.158 0.000 2.144 445 D HA -0.127 4.512 4.640 -0.002 0.000 0.200 445 D C 2.127 178.337 176.300 -0.150 0.000 0.978 445 D CA 1.763 55.688 54.000 -0.125 0.000 0.833 445 D CB -0.028 40.745 40.800 -0.044 0.000 0.961 445 D HN 0.805 nan 8.370 nan 0.000 0.470 446 K N -0.178 120.109 120.400 -0.188 0.000 2.244 446 K HA 0.144 4.463 4.320 -0.002 0.000 0.200 446 K C 1.782 178.245 176.600 -0.229 0.000 1.052 446 K CA 0.316 56.493 56.287 -0.183 0.000 0.980 446 K CB -0.122 32.278 32.500 -0.167 0.000 0.838 446 K HN 0.082 nan 8.250 nan 0.000 0.481 447 L N 0.778 121.800 121.223 -0.335 0.000 2.375 447 L HA 0.252 4.591 4.340 -0.002 0.000 0.215 447 L C 0.732 177.485 176.870 -0.196 0.000 1.108 447 L CA 0.366 54.989 54.840 -0.361 0.000 0.830 447 L CB -0.030 41.590 42.059 -0.732 0.000 0.959 447 L HN 0.570 nan 8.230 nan 0.000 0.457 448 G N -1.234 107.467 108.800 -0.164 0.000 2.497 448 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.686 448 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.686 448 G C -0.116 174.776 174.900 -0.014 0.000 1.288 448 G CA -0.618 44.415 45.100 -0.112 0.000 0.899 448 G HN 0.076 nan 8.290 nan 0.000 0.608 449 H N 0.267 119.400 119.070 0.105 0.000 2.546 449 H HA 0.024 4.579 4.556 -0.002 0.000 0.277 449 H C 1.528 176.901 175.328 0.075 0.000 1.004 449 H CA 1.441 57.545 56.048 0.093 0.000 1.231 449 H CB 0.098 29.893 29.762 0.054 0.000 1.382 449 H HN 0.770 nan 8.280 nan 0.000 0.580 450 D N 1.639 122.158 120.400 0.198 0.000 2.740 450 D HA -0.187 4.452 4.640 -0.002 0.000 0.231 450 D C 1.108 177.417 176.300 0.015 0.000 1.194 450 D CA 0.864 54.932 54.000 0.114 0.000 0.673 450 D CB -0.858 39.934 40.800 -0.012 0.000 0.995 450 D HN 0.769 nan 8.370 nan 0.000 0.411 451 E N -1.069 119.168 120.200 0.061 0.000 2.482 451 E HA 0.027 4.376 4.350 -0.002 0.000 0.196 451 E C 1.894 178.505 176.600 0.019 0.000 1.047 451 E CA 0.623 57.051 56.400 0.046 0.000 0.869 451 E CB 0.041 29.799 29.700 0.096 0.000 0.836 451 E HN 0.388 nan 8.360 nan 0.000 0.520 452 G N 1.303 110.073 108.800 -0.050 0.000 2.880 452 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.209 452 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.209 452 G C 0.625 175.408 174.900 -0.195 0.000 1.157 452 G CA 0.147 45.172 45.100 -0.126 0.000 0.779 452 G HN 0.119 nan 8.290 nan 0.000 0.539 453 K N -0.507 119.747 120.400 -0.243 0.000 3.606 453 K HA -0.277 4.042 4.320 -0.002 0.000 0.289 453 K C 1.207 177.580 176.600 -0.379 0.000 1.221 453 K CA 1.759 57.805 56.287 -0.401 0.000 1.028 453 K CB -1.392 30.662 32.500 -0.743 0.000 1.299 453 K HN 0.547 nan 8.250 nan 0.000 0.454 454 E N 0.528 120.527 120.200 -0.335 0.000 2.058 454 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 454 E C 1.848 178.276 176.600 -0.288 0.000 0.997 454 E CA 1.885 58.091 56.400 -0.322 0.000 0.801 454 E CB -0.279 29.184 29.700 -0.395 0.000 0.746 454 E HN 0.675 nan 8.360 nan 0.000 0.450 455 H N -0.118 118.876 119.070 -0.127 0.000 2.357 455 H HA 0.045 4.600 4.556 -0.001 0.000 0.301 455 H C 2.178 177.400 175.328 -0.176 0.000 1.082 455 H CA 1.098 57.111 56.048 -0.057 0.000 1.342 455 H CB 0.090 29.910 29.762 0.096 0.000 1.389 455 H HN -0.031 nan 8.280 nan 0.000 0.511 456 R N 0.216 120.471 120.500 -0.410 0.000 2.081 456 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 456 R C 2.340 178.514 176.300 -0.210 0.000 1.131 456 R CA 1.253 57.033 56.100 -0.534 0.000 0.960 456 R CB -0.356 29.522 30.300 -0.703 0.000 0.856 456 R HN 0.136 nan 8.270 nan 0.000 0.436 457 V N 1.102 120.906 119.914 -0.184 0.000 2.287 457 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 457 V C 2.451 178.536 176.094 -0.015 0.000 1.053 457 V CA 2.053 64.306 62.300 -0.079 0.000 1.027 457 V CB -0.755 31.026 31.823 -0.070 0.000 0.646 457 V HN 0.443 nan 8.190 nan 0.000 0.447 458 A N -0.089 122.725 122.820 -0.010 0.000 1.908 458 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 458 A C 2.407 180.036 177.584 0.075 0.000 1.181 458 A CA 2.238 54.298 52.037 0.039 0.000 0.627 458 A CB -0.798 18.235 19.000 0.055 0.000 0.818 458 A HN 0.608 nan 8.150 nan 0.000 0.445 459 A N -0.604 122.272 122.820 0.093 0.000 1.969 459 A HA 0.160 4.479 4.320 -0.002 0.000 0.218 459 A C 2.365 180.024 177.584 0.126 0.000 1.169 459 A CA 1.811 53.923 52.037 0.126 0.000 0.635 459 A CB -1.269 17.838 19.000 0.179 0.000 0.810 459 A HN 0.709 nan 8.150 nan 0.000 0.445 460 G N -0.378 108.473 108.800 0.086 0.000 2.421 460 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.216 460 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.216 460 G C 1.479 176.481 174.900 0.169 0.000 1.171 460 G CA 1.389 46.556 45.100 0.110 0.000 0.775 460 G HN 0.345 nan 8.290 nan 0.000 0.543 461 V N 0.700 120.683 119.914 0.115 0.000 2.453 461 V HA -0.074 4.045 4.120 -0.002 0.000 0.247 461 V C 2.587 178.735 176.094 0.091 0.000 1.048 461 V CA 2.016 64.374 62.300 0.098 0.000 1.049 461 V CB -0.261 31.599 31.823 0.063 0.000 0.672 461 V HN 0.393 nan 8.190 nan 0.000 0.457 462 E N 0.482 120.741 120.200 0.098 0.000 2.110 462 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 462 E C 1.872 178.525 176.600 0.088 0.000 0.988 462 E CA 1.408 57.855 56.400 0.077 0.000 0.804 462 E CB -0.470 29.278 29.700 0.080 0.000 0.745 462 E HN 0.533 nan 8.360 nan 0.000 0.458 463 F N 0.593 120.544 119.950 0.003 0.000 2.102 463 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 463 F C 2.080 177.844 175.800 -0.061 0.000 1.105 463 F CA 1.804 59.796 58.000 -0.014 0.000 1.239 463 F CB -0.728 38.287 39.000 0.025 0.000 0.991 463 F HN 0.099 nan 8.300 nan 0.000 0.474 464 A N 0.555 123.411 122.820 0.060 0.000 1.908 464 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 464 A C 2.320 179.799 177.584 -0.175 0.000 1.181 464 A CA 1.759 53.788 52.037 -0.013 0.000 0.627 464 A CB -0.653 18.449 19.000 0.171 0.000 0.818 464 A HN 0.361 nan 8.150 nan 0.000 0.445 465 K N 0.238 120.575 120.400 -0.104 0.000 2.025 465 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 465 K C 2.431 178.918 176.600 -0.189 0.000 1.049 465 K CA 1.651 57.872 56.287 -0.110 0.000 0.933 465 K CB -0.516 31.954 32.500 -0.050 0.000 0.714 465 K HN 0.680 nan 8.250 nan 0.000 0.438 466 S N 0.927 116.494 115.700 -0.221 0.000 2.447 466 S HA -0.031 4.438 4.470 -0.002 0.000 0.233 466 S C 1.646 176.023 174.600 -0.371 0.000 1.006 466 S CA 0.844 58.901 58.200 -0.239 0.000 0.957 466 S CB 0.041 63.131 63.200 -0.184 0.000 0.773 466 S HN 0.066 nan 8.310 nan 0.000 0.507 467 K N 0.883 120.912 120.400 -0.618 0.000 2.426 467 K HA 0.221 4.540 4.320 -0.002 0.000 0.193 467 K C 1.393 177.584 176.600 -0.682 0.000 1.028 467 K CA 0.628 56.406 56.287 -0.848 0.000 1.047 467 K CB -0.475 31.073 32.500 -1.587 0.000 0.821 467 K HN 0.608 nan 8.250 nan 0.000 0.513 468 G N 1.376 109.921 108.800 -0.424 0.000 2.147 468 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 468 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 468 G C 0.509 175.382 174.900 -0.045 0.000 1.005 468 G CA 0.414 45.401 45.100 -0.188 0.000 0.713 468 G HN 0.198 nan 8.290 nan 0.000 0.515 469 Y N -0.432 119.820 120.300 -0.081 0.000 2.243 469 Y HA 0.299 4.847 4.550 -0.003 0.000 0.293 469 Y C 1.910 177.779 175.900 -0.051 0.000 1.124 469 Y CA 0.582 58.641 58.100 -0.069 0.000 1.159 469 Y CB -0.473 37.923 38.460 -0.106 0.000 1.008 469 Y HN 0.721 nan 8.280 nan 0.000 0.527 470 V N -1.436 118.535 119.914 0.094 0.000 2.823 470 V HA 0.704 4.823 4.120 -0.002 0.000 0.312 470 V C -0.831 175.264 176.094 0.001 0.000 1.072 470 V CA -1.181 61.144 62.300 0.041 0.000 0.937 470 V CB 2.121 33.969 31.823 0.043 0.000 1.013 470 V HN 0.069 nan 8.190 nan 0.000 0.430 471 Q N 0.442 120.236 119.800 -0.011 0.000 2.552 471 Q HA 0.560 4.899 4.340 -0.002 0.000 0.289 471 Q C -0.442 175.539 176.000 -0.032 0.000 1.097 471 Q CA -0.884 54.905 55.803 -0.023 0.000 0.812 471 Q CB 1.834 30.557 28.738 -0.025 0.000 1.460 471 Q HN 0.867 nan 8.270 nan 0.000 0.452 472 T N 0.881 115.415 114.554 -0.033 0.000 2.891 472 T HA 0.221 4.570 4.350 -0.002 0.000 0.296 472 T C 1.052 175.715 174.700 -0.062 0.000 1.025 472 T CA 1.501 63.578 62.100 -0.039 0.000 1.149 472 T CB -0.190 68.659 68.868 -0.032 0.000 1.007 472 T HN 0.917 nan 8.240 nan 0.000 0.528 473 G N 2.987 111.738 108.800 -0.082 0.000 2.199 473 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.254 473 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.254 473 G C -0.054 174.704 174.900 -0.236 0.000 0.982 473 G CA -0.100 44.916 45.100 -0.139 0.000 0.632 473 G HN 0.682 nan 8.290 nan 0.000 0.529 474 D N -0.433 119.863 120.400 -0.173 0.000 2.354 474 D HA 0.549 5.188 4.640 -0.002 0.000 0.247 474 D C 0.098 176.293 176.300 -0.174 0.000 1.138 474 D CA 0.028 53.916 54.000 -0.185 0.000 0.958 474 D CB 0.340 41.101 40.800 -0.065 0.000 1.144 474 D HN 0.094 nan 8.370 nan 0.000 0.458 475 Y N -0.040 120.253 120.300 -0.012 0.000 2.323 475 Y HA 0.316 4.866 4.550 0.000 0.000 0.331 475 Y C 0.261 176.147 175.900 -0.022 0.000 1.092 475 Y CA -0.969 57.121 58.100 -0.017 0.000 1.150 475 Y CB 1.421 39.867 38.460 -0.023 0.000 1.200 475 Y HN 0.180 nan 8.280 nan 0.000 0.472 476 C N 4.247 123.651 119.300 0.174 0.000 2.369 476 C HA 0.763 5.222 4.460 -0.002 0.000 0.322 476 C C -0.726 174.285 174.990 0.035 0.000 1.258 476 C CA -0.708 58.356 59.018 0.078 0.000 1.487 476 C CB -0.297 27.483 27.740 0.066 0.000 2.165 476 C HN 0.606 nan 8.230 nan 0.000 0.483 477 V N 6.857 126.767 119.914 -0.005 0.000 2.407 477 V HA 0.483 4.602 4.120 -0.002 0.000 0.278 477 V C -0.037 176.042 176.094 -0.025 0.000 1.037 477 V CA -0.196 62.081 62.300 -0.037 0.000 0.900 477 V CB 1.410 33.191 31.823 -0.070 0.000 0.983 477 V HN 0.693 nan 8.190 nan 0.000 0.459 478 V N 6.782 126.678 119.914 -0.030 0.000 2.487 478 V HA 0.534 4.653 4.120 -0.002 0.000 0.298 478 V C -0.290 175.761 176.094 -0.071 0.000 1.028 478 V CA -0.421 61.874 62.300 -0.008 0.000 0.860 478 V CB 1.919 33.767 31.823 0.041 0.000 0.991 478 V HN 0.682 nan 8.190 nan 0.000 0.427 479 I N 6.107 126.657 120.570 -0.034 0.000 2.406 479 I HA 0.719 4.888 4.170 -0.002 0.000 0.290 479 I C -0.132 175.983 176.117 -0.005 0.000 0.999 479 I CA -0.214 61.040 61.300 -0.077 0.000 1.124 479 I CB 1.440 39.428 38.000 -0.021 0.000 1.289 479 I HN 1.031 nan 8.210 nan 0.000 0.441 480 H N 4.150 123.203 119.070 -0.028 0.000 3.075 480 H HA 0.816 5.371 4.556 -0.002 0.000 0.263 480 H C -1.282 174.012 175.328 -0.057 0.000 1.549 480 H CA -0.894 55.130 56.048 -0.040 0.000 1.192 480 H CB 0.649 30.379 29.762 -0.053 0.000 1.898 480 H HN 0.520 nan 8.280 nan 0.000 0.696 481 A N 0.256 123.188 122.820 0.187 0.000 2.281 481 A HA 0.527 4.846 4.320 -0.002 0.000 0.329 481 A C -0.376 177.287 177.584 0.132 0.000 1.122 481 A CA -0.053 52.003 52.037 0.031 0.000 0.850 481 A CB 0.228 19.182 19.000 -0.076 0.000 1.207 481 A HN 0.833 nan 8.150 nan 0.000 0.495 482 D N -0.819 119.590 120.400 0.015 0.000 2.376 482 D HA 0.034 4.673 4.640 -0.002 0.000 0.268 482 D C 0.849 177.203 176.300 0.089 0.000 1.252 482 D CA 0.300 54.333 54.000 0.056 0.000 1.041 482 D CB -0.157 40.651 40.800 0.012 0.000 1.109 482 D HN 0.584 nan 8.370 nan 0.000 0.552 483 H N -1.283 117.778 119.070 -0.016 0.000 2.457 483 H HA 0.013 4.568 4.556 -0.001 0.000 0.294 483 H C 1.686 176.993 175.328 -0.035 0.000 1.064 483 H CA 1.988 58.021 56.048 -0.024 0.000 1.330 483 H CB 0.230 29.980 29.762 -0.020 0.000 1.395 483 H HN 0.440 nan 8.280 nan 0.000 0.541 484 K N -0.365 119.961 120.400 -0.124 0.000 2.244 484 K HA 0.118 4.437 4.320 -0.002 0.000 0.200 484 K C -0.075 176.436 176.600 -0.149 0.000 1.052 484 K CA 0.308 56.482 56.287 -0.189 0.000 0.980 484 K CB 0.496 32.928 32.500 -0.113 0.000 0.838 484 K HN 0.023 nan 8.250 nan 0.000 0.481 485 V N 4.064 123.893 119.914 -0.141 0.000 2.479 485 V HA 0.059 4.178 4.120 -0.002 0.000 0.281 485 V C -0.162 175.806 176.094 -0.210 0.000 1.031 485 V CA 0.125 62.303 62.300 -0.203 0.000 1.038 485 V CB 0.887 32.514 31.823 -0.327 0.000 0.981 485 V HN 0.184 nan 8.190 nan 0.000 0.478 486 K N 3.321 123.624 120.400 -0.162 0.000 2.259 486 K HA 0.704 5.023 4.320 -0.002 0.000 0.252 486 K C 0.897 177.466 176.600 -0.052 0.000 0.936 486 K CA 0.052 56.277 56.287 -0.104 0.000 0.810 486 K CB 1.701 34.166 32.500 -0.059 0.000 1.143 486 K HN 0.845 nan 8.250 nan 0.000 0.427 487 G N 1.455 110.250 108.800 -0.008 0.000 2.284 487 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.216 487 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.216 487 G C -0.460 174.570 174.900 0.217 0.000 1.009 487 G CA 0.418 45.587 45.100 0.115 0.000 0.625 487 G HN 0.635 nan 8.290 nan 0.000 0.501 488 Y N -1.823 118.488 120.300 0.018 0.000 2.638 488 Y HA 0.801 5.350 4.550 -0.002 0.000 0.335 488 Y C -0.127 175.789 175.900 0.026 0.000 1.155 488 Y CA -1.282 56.831 58.100 0.023 0.000 1.046 488 Y CB 0.800 39.273 38.460 0.021 0.000 1.303 488 Y HN 0.926 nan 8.280 nan 0.000 0.460 489 A N 1.538 124.417 122.820 0.099 0.000 2.354 489 A HA 0.322 4.641 4.320 -0.002 0.000 0.281 489 A C 0.029 177.639 177.584 0.043 0.000 1.174 489 A CA -0.123 51.922 52.037 0.013 0.000 0.828 489 A CB -0.765 18.267 19.000 0.053 0.000 1.099 489 A HN 0.967 nan 8.150 nan 0.000 0.516 490 N N 1.389 120.033 118.700 -0.093 0.000 2.204 490 N HA 0.127 4.866 4.740 -0.002 0.000 0.219 490 N C -0.077 175.410 175.510 -0.038 0.000 1.151 490 N CA -0.257 52.786 53.050 -0.011 0.000 0.867 490 N CB 0.395 38.839 38.487 -0.072 0.000 1.043 490 N HN 0.675 nan 8.380 nan 0.000 0.516 491 Q N 1.064 120.809 119.800 -0.092 0.000 2.315 491 Q HA 0.272 4.611 4.340 -0.002 0.000 0.273 491 Q C -1.616 174.269 176.000 -0.191 0.000 1.053 491 Q CA -0.734 54.985 55.803 -0.141 0.000 0.817 491 Q CB 1.977 30.604 28.738 -0.186 0.000 1.326 491 Q HN 0.291 nan 8.270 nan 0.000 0.423 492 T N 1.110 115.577 114.554 -0.146 0.000 2.863 492 T HA 0.786 5.135 4.350 -0.002 0.000 0.285 492 T C -0.673 173.947 174.700 -0.134 0.000 1.009 492 T CA -0.893 61.118 62.100 -0.149 0.000 0.989 492 T CB 1.352 70.161 68.868 -0.098 0.000 1.004 492 T HN 0.739 nan 8.240 nan 0.000 0.455 493 R N 2.308 122.730 120.500 -0.131 0.000 2.807 493 R HA 0.727 5.066 4.340 -0.002 0.000 0.276 493 R C -1.070 175.186 176.300 -0.073 0.000 0.979 493 R CA -1.128 54.918 56.100 -0.090 0.000 0.928 493 R CB 1.524 31.782 30.300 -0.071 0.000 1.191 493 R HN 0.634 nan 8.270 nan 0.000 0.471 494 I N 3.274 123.798 120.570 -0.077 0.000 2.339 494 I HA 0.324 4.493 4.170 -0.002 0.000 0.290 494 I C -0.577 175.525 176.117 -0.025 0.000 0.994 494 I CA -1.117 60.132 61.300 -0.086 0.000 1.191 494 I CB 1.412 39.291 38.000 -0.202 0.000 1.343 494 I HN 0.457 nan 8.210 nan 0.000 0.458 495 L N 5.261 126.510 121.223 0.044 0.000 2.370 495 L HA 0.649 4.988 4.340 -0.002 0.000 0.266 495 L C -0.757 176.220 176.870 0.179 0.000 1.002 495 L CA -0.963 53.932 54.840 0.091 0.000 0.818 495 L CB 1.306 43.398 42.059 0.055 0.000 1.325 495 L HN 0.314 nan 8.230 nan 0.000 0.418 496 L N 2.786 124.109 121.223 0.165 0.000 2.313 496 L HA 0.489 4.828 4.340 -0.002 0.000 0.282 496 L C 0.058 176.957 176.870 0.049 0.000 1.092 496 L CA 0.008 54.918 54.840 0.118 0.000 0.831 496 L CB 1.375 43.484 42.059 0.083 0.000 1.159 496 L HN 0.625 nan 8.230 nan 0.000 0.442 497 V N 4.696 124.623 119.914 0.023 0.000 2.583 497 V HA 0.376 4.495 4.120 -0.002 0.000 0.287 497 V C 0.379 176.470 176.094 -0.005 0.000 1.051 497 V CA -0.333 61.975 62.300 0.014 0.000 1.010 497 V CB 0.827 32.660 31.823 0.016 0.000 0.988 497 V HN 0.914 nan 8.190 nan 0.000 0.478 498 E N 0.000 120.201 120.200 0.001 0.000 2.725 498 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 498 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 498 E CB 0.000 29.701 29.700 0.001 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440