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 2gge_1_G DATA FIRST_RESID 2 DATA SEQUENCE ALVKIVRIET FPLFHRLEKP YGDANGFKRY RTCYLIRIIT ESGIDGWGEC DATA SEQUENCE VDWLPALHVG FTKRIIPFLL GKQAGSRLSL VRTIQKWHQR AASAVSMALT DATA SEQUENCE EIAAKAADCS VCELWGGRYR EEIPVYASFQ SYSDSPQWIS RSVSNVEAQL DATA SEQUENCE KKGFEQIKVK IGGTSFKEDV RHINALQHTA GSSITMILDA NQSYDAAAAF DATA SEQUENCE KWERYFSEWT NIGWLEEPLP FDQPQDYAML RSRLSVPVAG GENMKGPAQY DATA SEQUENCE VPLLSQRCLD IIQPDVMHVN GIDEFRDCLQ LARYFGVRAS AHAYDGSLSR DATA SEQUENCE LYALFAQACL PPWSKMKNDH IEPIEWDVME NPFTDLVSLQ PSKGMVHIPK DATA SEQUENCE GKGIGTEINM EIVNRYKWDG SAYE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 L N 0.820 122.048 121.223 0.008 0.000 2.478 3 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 3 L C 1.430 178.301 176.870 0.001 0.000 1.140 3 L CA 1.022 55.864 54.840 0.004 0.000 0.842 3 L CB -0.657 41.404 42.059 0.003 0.000 0.953 3 L HN 0.653 nan 8.230 nan 0.000 0.452 4 V N 1.438 121.354 119.914 0.003 0.000 2.780 4 V HA -0.221 3.899 4.120 -0.000 0.000 0.301 4 V C 0.812 176.904 176.094 -0.003 0.000 1.168 4 V CA 0.760 63.061 62.300 0.001 0.000 1.305 4 V CB -0.018 31.808 31.823 0.005 0.000 0.858 4 V HN 0.347 nan 8.190 nan 0.000 0.502 5 K N 6.136 126.531 120.400 -0.008 0.000 2.123 5 K HA 0.550 4.870 4.320 -0.000 0.000 0.259 5 K C -0.429 176.161 176.600 -0.016 0.000 0.960 5 K CA -0.739 55.539 56.287 -0.016 0.000 0.872 5 K CB 1.834 34.321 32.500 -0.021 0.000 1.079 5 K HN 0.567 nan 8.250 nan 0.000 0.440 6 I N 2.837 123.393 120.570 -0.023 0.000 2.533 6 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 6 I C 1.245 177.348 176.117 -0.024 0.000 1.109 6 I CA 0.042 61.329 61.300 -0.021 0.000 1.412 6 I CB 0.784 38.770 38.000 -0.023 0.000 1.396 6 I HN 0.522 nan 8.210 nan 0.000 0.543 7 V N 3.044 122.945 119.914 -0.021 0.000 3.572 7 V HA 0.377 4.497 4.120 -0.000 0.000 0.260 7 V C 0.573 176.654 176.094 -0.021 0.000 1.324 7 V CA -0.030 62.258 62.300 -0.020 0.000 1.068 7 V CB 0.141 31.954 31.823 -0.016 0.000 0.837 7 V HN 0.797 nan 8.190 nan 0.000 0.450 8 R N 0.137 120.621 120.500 -0.026 0.000 2.626 8 R HA 0.731 5.071 4.340 -0.000 0.000 0.274 8 R C -2.026 174.248 176.300 -0.043 0.000 1.031 8 R CA -0.763 55.318 56.100 -0.032 0.000 0.898 8 R CB 2.327 32.606 30.300 -0.034 0.000 1.222 8 R HN 0.391 nan 8.270 nan 0.000 0.455 9 I N 2.785 123.330 120.570 -0.041 0.000 2.418 9 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 9 I C -0.451 175.601 176.117 -0.109 0.000 1.008 9 I CA -0.667 60.598 61.300 -0.059 0.000 1.104 9 I CB 2.147 40.147 38.000 0.001 0.000 1.264 9 I HN 0.493 nan 8.210 nan 0.000 0.438 10 E N 4.051 124.146 120.200 -0.175 0.000 2.204 10 E HA 0.495 4.845 4.350 -0.000 0.000 0.276 10 E C -0.528 175.795 176.600 -0.461 0.000 0.974 10 E CA -0.654 55.555 56.400 -0.317 0.000 0.815 10 E CB 2.023 31.567 29.700 -0.261 0.000 1.119 10 E HN 0.637 nan 8.360 nan 0.000 0.393 11 T N -0.713 113.441 114.554 -0.665 0.000 2.856 11 T HA 0.617 4.967 4.350 -0.000 0.000 0.283 11 T C -0.676 173.440 174.700 -0.973 0.000 1.008 11 T CA -0.760 60.980 62.100 -0.599 0.000 0.997 11 T CB 0.469 69.220 68.868 -0.195 0.000 0.992 11 T HN 0.297 nan 8.240 nan 0.000 0.454 12 F N 3.020 122.701 119.950 -0.448 0.000 2.769 12 F HA 0.369 4.896 4.527 -0.000 0.000 0.358 12 F C -2.513 172.969 175.800 -0.531 0.000 1.285 12 F CA -2.157 55.651 58.000 -0.320 0.000 1.199 12 F CB 1.752 40.697 39.000 -0.092 0.000 1.558 12 F HN 0.380 nan 8.300 nan 0.000 0.583 13 P HA 0.328 nan 4.420 nan 0.000 0.281 13 P C -0.760 176.546 177.300 0.010 0.000 1.252 13 P CA 0.005 62.903 63.100 -0.336 0.000 0.778 13 P CB 1.830 33.422 31.700 -0.179 0.000 0.895 14 L N 3.590 124.800 121.223 -0.022 0.000 2.370 14 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 14 L C -0.344 176.694 176.870 0.279 0.000 1.002 14 L CA -0.951 53.967 54.840 0.130 0.000 0.818 14 L CB 1.947 43.926 42.059 -0.134 0.000 1.325 14 L HN 0.304 nan 8.230 nan 0.000 0.418 15 F N 1.184 121.390 119.950 0.426 0.000 2.591 15 F HA 0.563 5.089 4.527 -0.000 0.000 0.309 15 F C -1.039 175.107 175.800 0.576 0.000 1.098 15 F CA -0.400 57.848 58.000 0.414 0.000 0.937 15 F CB 1.736 40.927 39.000 0.319 0.000 1.250 15 F HN 0.557 nan 8.300 nan 0.000 0.447 16 H N 4.575 123.406 119.070 -0.399 0.000 2.934 16 H HA 0.385 4.941 4.556 -0.000 0.000 0.340 16 H C -1.327 173.674 175.328 -0.545 0.000 1.008 16 H CA -0.773 55.085 56.048 -0.315 0.000 1.317 16 H CB 1.171 30.644 29.762 -0.482 0.000 1.670 16 H HN 0.806 nan 8.280 nan 0.000 0.516 17 R N 5.349 125.385 120.500 -0.773 0.000 2.389 17 R HA 0.291 4.631 4.340 -0.000 0.000 0.295 17 R C -0.651 175.228 176.300 -0.702 0.000 1.075 17 R CA -0.528 55.300 56.100 -0.454 0.000 1.005 17 R CB 0.450 30.790 30.300 0.067 0.000 0.987 17 R HN 0.656 nan 8.270 nan 0.000 0.452 18 L N 4.192 125.176 121.223 -0.397 0.000 2.397 18 L HA 0.068 4.408 4.340 -0.000 0.000 0.271 18 L C 1.480 178.285 176.870 -0.108 0.000 1.148 18 L CA 0.115 54.801 54.840 -0.256 0.000 0.825 18 L CB 1.109 43.013 42.059 -0.259 0.000 1.117 18 L HN 0.786 nan 8.230 nan 0.000 0.456 19 E N 1.475 121.673 120.200 -0.004 0.000 2.072 19 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 19 E C -0.065 176.547 176.600 0.019 0.000 0.985 19 E CA 1.274 57.693 56.400 0.032 0.000 0.801 19 E CB 0.281 30.028 29.700 0.078 0.000 0.750 19 E HN 0.400 nan 8.360 nan 0.000 0.452 20 K N 0.864 121.278 120.400 0.024 0.000 2.463 20 K HA 0.289 4.609 4.320 -0.000 0.000 0.255 20 K C -2.694 173.878 176.600 -0.046 0.000 0.942 20 K CA -2.128 54.165 56.287 0.010 0.000 0.814 20 K CB 2.128 34.669 32.500 0.067 0.000 1.122 20 K HN -0.154 nan 8.250 nan 0.000 0.425 21 P HA -0.056 nan 4.420 nan 0.000 0.266 21 P C -1.360 175.890 177.300 -0.083 0.000 1.193 21 P CA 0.255 63.221 63.100 -0.224 0.000 0.770 21 P CB 0.162 31.700 31.700 -0.269 0.000 0.836 22 Y N -0.766 119.610 120.300 0.127 0.000 2.644 22 Y HA 0.885 5.435 4.550 -0.000 0.000 0.338 22 Y C 0.041 176.128 175.900 0.311 0.000 1.119 22 Y CA -1.311 56.922 58.100 0.223 0.000 1.060 22 Y CB 1.161 39.717 38.460 0.159 0.000 1.294 22 Y HN 0.599 nan 8.280 nan 0.000 0.472 23 G N 0.033 109.170 108.800 0.561 0.000 2.645 23 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 23 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 23 G C -2.206 172.802 174.900 0.180 0.000 1.415 23 G CA -0.568 44.720 45.100 0.313 0.000 0.785 23 G HN 0.909 nan 8.290 nan 0.000 0.483 24 D N -2.174 118.279 120.400 0.090 0.000 2.801 24 D HA 0.596 5.236 4.640 -0.000 0.000 0.277 24 D C 1.372 177.741 176.300 0.115 0.000 1.125 24 D CA 0.179 54.251 54.000 0.121 0.000 1.102 24 D CB 0.824 41.612 40.800 -0.021 0.000 1.400 24 D HN 0.773 nan 8.370 nan 0.000 0.601 25 A N -0.576 122.306 122.820 0.103 0.000 2.131 25 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 25 A C 1.395 178.912 177.584 -0.112 0.000 1.158 25 A CA 1.156 53.174 52.037 -0.032 0.000 0.665 25 A CB -0.933 18.046 19.000 -0.034 0.000 0.795 25 A HN 0.502 nan 8.150 nan 0.000 0.460 26 N N -0.326 118.317 118.700 -0.095 0.000 2.467 26 N HA 0.218 4.958 4.740 -0.000 0.000 0.184 26 N C 0.959 176.377 175.510 -0.153 0.000 1.106 26 N CA 1.098 54.086 53.050 -0.103 0.000 0.892 26 N CB 0.228 38.672 38.487 -0.070 0.000 0.969 26 N HN 0.662 nan 8.380 nan 0.000 0.454 27 G N 0.251 108.903 108.800 -0.248 0.000 2.422 27 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.607 27 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.607 27 G C -1.318 173.377 174.900 -0.342 0.000 1.270 27 G CA -0.946 43.912 45.100 -0.404 0.000 0.992 27 G HN 0.022 nan 8.290 nan 0.000 0.499 28 F N 1.074 121.002 119.950 -0.037 0.000 2.394 28 F HA 0.642 5.169 4.527 0.000 0.000 0.340 28 F C 1.040 176.779 175.800 -0.103 0.000 1.105 28 F CA -0.379 57.594 58.000 -0.045 0.000 1.124 28 F CB 1.685 40.660 39.000 -0.042 0.000 1.145 28 F HN 0.373 nan 8.300 nan 0.000 0.505 29 K N 2.802 123.229 120.400 0.045 0.000 2.234 29 K HA 0.363 4.683 4.320 -0.000 0.000 0.282 29 K C 0.704 177.118 176.600 -0.309 0.000 1.039 29 K CA -0.508 55.667 56.287 -0.187 0.000 0.928 29 K CB 1.104 33.489 32.500 -0.190 0.000 1.039 29 K HN 0.472 nan 8.250 nan 0.000 0.470 30 R N 1.722 121.982 120.500 -0.399 0.000 2.316 30 R HA 0.112 4.452 4.340 -0.000 0.000 0.201 30 R C -0.193 175.935 176.300 -0.285 0.000 0.888 30 R CA 0.334 56.265 56.100 -0.282 0.000 1.041 30 R CB 0.349 30.548 30.300 -0.168 0.000 1.115 30 R HN 0.683 nan 8.270 nan 0.000 0.559 31 Y N -1.791 118.289 120.300 -0.365 0.000 2.670 31 Y HA 0.698 5.248 4.550 -0.000 0.000 0.334 31 Y C -0.754 174.980 175.900 -0.277 0.000 1.185 31 Y CA -1.626 56.201 58.100 -0.455 0.000 1.053 31 Y CB 0.898 38.955 38.460 -0.672 0.000 1.298 31 Y HN -0.393 nan 8.280 nan 0.000 0.459 32 R N 0.861 121.336 120.500 -0.041 0.000 2.803 32 R HA 0.772 5.112 4.340 -0.000 0.000 0.276 32 R C -0.850 175.604 176.300 0.257 0.000 0.978 32 R CA -0.527 55.633 56.100 0.100 0.000 0.939 32 R CB 1.821 32.181 30.300 0.101 0.000 1.179 32 R HN 1.053 nan 8.270 nan 0.000 0.472 33 T N -3.019 111.694 114.554 0.265 0.000 2.865 33 T HA 0.648 4.998 4.350 -0.000 0.000 0.294 33 T C -0.679 173.927 174.700 -0.157 0.000 1.119 33 T CA -0.743 61.446 62.100 0.148 0.000 1.007 33 T CB 1.873 70.834 68.868 0.155 0.000 1.225 33 T HN 0.664 nan 8.240 nan 0.000 0.515 34 C N 1.188 120.234 119.300 -0.423 0.000 3.082 34 C HA 0.767 5.227 4.460 -0.000 0.000 0.324 34 C C -2.109 172.761 174.990 -0.200 0.000 1.210 34 C CA -0.774 57.980 59.018 -0.440 0.000 1.366 34 C CB 0.531 27.663 27.740 -1.013 0.000 1.756 34 C HN 1.038 nan 8.230 nan 0.000 0.485 35 Y N 5.392 125.598 120.300 -0.155 0.000 2.332 35 Y HA 0.717 5.267 4.550 0.000 0.000 0.326 35 Y C -0.805 175.076 175.900 -0.032 0.000 0.978 35 Y CA -0.555 57.499 58.100 -0.077 0.000 1.205 35 Y CB 0.816 39.250 38.460 -0.043 0.000 1.131 35 Y HN 0.726 nan 8.280 nan 0.000 0.462 36 L N 7.028 128.214 121.223 -0.062 0.000 2.334 36 L HA 0.673 5.013 4.340 -0.000 0.000 0.270 36 L C -0.424 176.536 176.870 0.150 0.000 1.018 36 L CA -1.224 53.709 54.840 0.155 0.000 0.811 36 L CB 1.963 44.193 42.059 0.284 0.000 1.271 36 L HN 0.630 nan 8.230 nan 0.000 0.443 37 I N -0.803 119.883 120.570 0.194 0.000 2.828 37 I HA 0.647 4.817 4.170 -0.000 0.000 0.302 37 I C -1.044 175.029 176.117 -0.074 0.000 1.101 37 I CA -0.840 60.476 61.300 0.028 0.000 1.031 37 I CB 2.406 40.314 38.000 -0.154 0.000 1.231 37 I HN 0.618 nan 8.210 nan 0.000 0.427 38 R N 5.584 125.917 120.500 -0.278 0.000 2.451 38 R HA 0.641 4.981 4.340 -0.000 0.000 0.307 38 R C -1.778 174.327 176.300 -0.325 0.000 0.965 38 R CA -0.612 55.106 56.100 -0.636 0.000 0.865 38 R CB 1.642 31.339 30.300 -1.006 0.000 1.174 38 R HN 0.785 nan 8.270 nan 0.000 0.455 39 I N 6.490 126.914 120.570 -0.244 0.000 2.321 39 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 39 I C -0.189 175.860 176.117 -0.112 0.000 0.998 39 I CA -0.709 60.522 61.300 -0.116 0.000 1.227 39 I CB 1.594 39.574 38.000 -0.033 0.000 1.368 39 I HN 0.485 nan 8.210 nan 0.000 0.466 40 I N 5.442 125.962 120.570 -0.082 0.000 2.404 40 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 40 I C 0.605 176.704 176.117 -0.029 0.000 0.992 40 I CA -0.415 60.851 61.300 -0.057 0.000 1.149 40 I CB 1.986 39.953 38.000 -0.056 0.000 1.315 40 I HN 0.562 nan 8.210 nan 0.000 0.446 41 T N 0.484 115.029 114.554 -0.016 0.000 2.912 41 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 41 T C 0.891 175.587 174.700 -0.006 0.000 0.989 41 T CA -0.591 61.504 62.100 -0.008 0.000 0.995 41 T CB 1.368 70.236 68.868 0.001 0.000 1.077 41 T HN 0.658 nan 8.240 nan 0.000 0.531 42 E N 0.720 120.917 120.200 -0.005 0.000 2.097 42 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 42 E C 2.165 178.765 176.600 -0.000 0.000 1.000 42 E CA 1.705 58.103 56.400 -0.004 0.000 0.804 42 E CB -0.269 29.428 29.700 -0.004 0.000 0.740 42 E HN 0.829 nan 8.360 nan 0.000 0.454 43 S N -0.817 114.884 115.700 0.002 0.000 2.607 43 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 43 S C 1.617 176.222 174.600 0.008 0.000 0.969 43 S CA 0.525 58.728 58.200 0.005 0.000 0.927 43 S CB 0.377 63.581 63.200 0.007 0.000 0.772 43 S HN 0.460 nan 8.310 nan 0.000 0.533 44 G N 1.158 109.962 108.800 0.006 0.000 2.217 44 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 44 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 44 G C 0.109 175.018 174.900 0.014 0.000 0.990 44 G CA -0.031 45.075 45.100 0.010 0.000 0.627 44 G HN 0.589 nan 8.290 nan 0.000 0.522 45 I N 2.834 123.413 120.570 0.016 0.000 2.741 45 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 45 I C 0.433 176.561 176.117 0.018 0.000 1.192 45 I CA 0.567 61.881 61.300 0.024 0.000 1.426 45 I CB 0.256 38.271 38.000 0.024 0.000 1.367 45 I HN 0.433 nan 8.210 nan 0.000 0.563 46 D N 4.903 125.320 120.400 0.029 0.000 2.497 46 D HA 0.758 5.397 4.640 -0.000 0.000 0.243 46 D C -0.427 175.895 176.300 0.037 0.000 1.039 46 D CA -0.699 53.297 54.000 -0.006 0.000 1.052 46 D CB 2.017 42.778 40.800 -0.065 0.000 1.344 46 D HN 0.592 nan 8.370 nan 0.000 0.553 47 G N -1.207 107.579 108.800 -0.024 0.000 2.719 47 G HA2 0.500 4.460 3.960 -0.000 0.000 0.298 47 G HA3 0.500 4.460 3.960 -0.000 0.000 0.298 47 G C -1.942 172.958 174.900 -0.001 0.000 1.411 47 G CA -1.040 44.116 45.100 0.092 0.000 0.991 47 G HN 0.288 nan 8.290 nan 0.000 0.509 48 W N 0.296 121.659 121.300 0.104 0.000 2.578 48 W HA 0.767 5.427 4.660 -0.000 0.000 0.353 48 W C 0.496 177.070 176.519 0.093 0.000 1.088 48 W CA -0.164 57.236 57.345 0.090 0.000 1.235 48 W CB 2.657 32.155 29.460 0.064 0.000 1.362 48 W HN 0.829 nan 8.180 nan 0.000 0.592 49 G N 0.390 109.382 108.800 0.320 0.000 2.690 49 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 49 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 49 G C -2.075 172.936 174.900 0.185 0.000 1.403 49 G CA -0.776 44.436 45.100 0.186 0.000 0.864 49 G HN 0.402 nan 8.290 nan 0.000 0.480 50 E N -1.322 118.952 120.200 0.123 0.000 2.308 50 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 50 E C -0.458 176.207 176.600 0.109 0.000 0.890 50 E CA -0.878 55.589 56.400 0.112 0.000 0.754 50 E CB 1.801 31.534 29.700 0.055 0.000 1.207 50 E HN 0.906 nan 8.360 nan 0.000 0.426 51 C N 0.855 120.245 119.300 0.151 0.000 3.213 51 C HA 0.899 5.359 4.460 -0.000 0.000 0.319 51 C C -0.870 174.199 174.990 0.131 0.000 1.386 51 C CA -0.767 58.333 59.018 0.136 0.000 1.494 51 C CB 0.875 28.706 27.740 0.152 0.000 1.905 51 C HN 0.506 nan 8.230 nan 0.000 0.456 52 V N 1.683 121.678 119.914 0.134 0.000 2.638 52 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 52 V C -1.189 174.997 176.094 0.153 0.000 1.052 52 V CA 0.548 62.930 62.300 0.137 0.000 0.885 52 V CB 1.686 33.591 31.823 0.136 0.000 0.999 52 V HN 1.121 nan 8.190 nan 0.000 0.424 53 D N 2.675 123.163 120.400 0.147 0.000 2.808 53 D HA 0.100 4.740 4.640 -0.000 0.000 0.294 53 D C -1.596 174.831 176.300 0.211 0.000 1.278 53 D CA -0.563 53.545 54.000 0.181 0.000 0.756 53 D CB 0.955 41.864 40.800 0.182 0.000 1.271 53 D HN 0.401 nan 8.370 nan 0.000 0.425 54 W N 2.849 124.184 121.300 0.057 0.000 2.443 54 W HA 0.137 4.797 4.660 -0.000 0.000 0.335 54 W C 0.804 177.302 176.519 -0.036 0.000 1.382 54 W CA 0.241 57.612 57.345 0.043 0.000 1.305 54 W CB 0.012 29.508 29.460 0.058 0.000 1.283 54 W HN 0.404 nan 8.180 nan 0.000 0.567 55 L N 8.470 129.331 121.223 -0.602 0.000 2.017 55 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 55 L C -0.282 176.123 176.870 -0.774 0.000 1.073 55 L CA 0.930 55.320 54.840 -0.749 0.000 0.745 55 L CB -2.029 39.278 42.059 -1.254 0.000 0.894 55 L HN 0.335 nan 8.230 nan 0.000 0.432 56 P HA -0.278 nan 4.420 nan 0.000 0.215 56 P C 1.544 178.704 177.300 -0.233 0.000 1.163 56 P CA 2.221 65.022 63.100 -0.498 0.000 0.894 56 P CB -0.061 31.130 31.700 -0.849 0.000 0.791 57 A N -1.109 121.549 122.820 -0.270 0.000 1.877 57 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 57 A C 2.189 179.818 177.584 0.075 0.000 1.186 57 A CA 1.620 53.701 52.037 0.073 0.000 0.620 57 A CB -1.680 17.510 19.000 0.316 0.000 0.822 57 A HN 0.146 nan 8.150 nan 0.000 0.443 58 L N -0.903 120.336 121.223 0.027 0.000 2.017 58 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 58 L C 2.335 179.206 176.870 0.002 0.000 1.073 58 L CA 2.765 57.595 54.840 -0.017 0.000 0.745 58 L CB -0.970 40.994 42.059 -0.158 0.000 0.894 58 L HN 0.620 nan 8.230 nan 0.000 0.432 59 H N -1.466 117.608 119.070 0.007 0.000 2.321 59 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 59 H C 2.278 177.713 175.328 0.179 0.000 1.087 59 H CA 2.073 58.259 56.048 0.229 0.000 1.319 59 H CB -0.457 29.516 29.762 0.351 0.000 1.379 59 H HN 0.162 nan 8.280 nan 0.000 0.501 60 V N 0.184 120.127 119.914 0.049 0.000 2.490 60 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 60 V C 2.471 178.524 176.094 -0.068 0.000 1.061 60 V CA 1.989 64.263 62.300 -0.042 0.000 1.064 60 V CB -0.983 30.849 31.823 0.014 0.000 0.670 60 V HN 0.726 nan 8.190 nan 0.000 0.461 61 G N -1.294 107.473 108.800 -0.056 0.000 2.418 61 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 61 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 61 G C 1.431 176.164 174.900 -0.278 0.000 1.158 61 G CA 0.966 45.978 45.100 -0.146 0.000 0.771 61 G HN 0.491 nan 8.290 nan 0.000 0.545 62 F N 1.760 121.610 119.950 -0.167 0.000 2.060 62 F HA -0.066 4.461 4.527 0.000 0.000 0.295 62 F C 3.299 179.031 175.800 -0.112 0.000 1.120 62 F CA 2.000 59.930 58.000 -0.116 0.000 1.205 62 F CB -0.831 38.148 39.000 -0.034 0.000 0.986 62 F HN 0.224 nan 8.300 nan 0.000 0.470 63 T N -2.221 112.339 114.554 0.011 0.000 2.821 63 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 63 T C 1.786 176.445 174.700 -0.068 0.000 1.046 63 T CA 0.970 63.026 62.100 -0.073 0.000 1.139 63 T CB -0.174 68.553 68.868 -0.235 0.000 0.871 63 T HN 0.081 nan 8.240 nan 0.000 0.454 64 K N 0.173 120.517 120.400 -0.094 0.000 2.284 64 K HA 0.288 4.608 4.320 -0.000 0.000 0.198 64 K C 2.305 178.819 176.600 -0.144 0.000 1.048 64 K CA 0.231 56.457 56.287 -0.102 0.000 0.987 64 K CB 0.293 32.734 32.500 -0.099 0.000 0.800 64 K HN 0.325 nan 8.250 nan 0.000 0.486 65 R N -0.169 120.211 120.500 -0.200 0.000 2.342 65 R HA 0.286 4.626 4.340 -0.000 0.000 0.179 65 R C 2.324 178.484 176.300 -0.234 0.000 0.989 65 R CA 0.104 55.999 56.100 -0.341 0.000 1.125 65 R CB 0.053 29.988 30.300 -0.608 0.000 1.211 65 R HN -0.061 nan 8.270 nan 0.000 0.568 66 I N 1.141 121.596 120.570 -0.191 0.000 2.202 66 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 66 I C 2.243 178.469 176.117 0.181 0.000 1.091 66 I CA 1.329 62.626 61.300 -0.006 0.000 1.368 66 I CB -0.121 37.719 38.000 -0.266 0.000 1.058 66 I HN 0.121 nan 8.210 nan 0.000 0.410 67 I N 0.505 121.166 120.570 0.152 0.000 2.142 67 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 67 I C -0.399 175.784 176.117 0.109 0.000 1.078 67 I CA 1.494 62.889 61.300 0.157 0.000 1.343 67 I CB -1.650 36.430 38.000 0.133 0.000 1.046 67 I HN 0.119 nan 8.210 nan 0.000 0.405 68 P HA -0.252 nan 4.420 nan 0.000 0.217 68 P C 1.699 179.075 177.300 0.127 0.000 1.151 68 P CA 1.665 64.804 63.100 0.065 0.000 0.849 68 P CB -0.144 31.573 31.700 0.027 0.000 0.787 69 F N -0.629 119.351 119.950 0.050 0.000 2.259 69 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 69 F C 1.806 177.676 175.800 0.117 0.000 1.088 69 F CA 1.151 59.229 58.000 0.130 0.000 1.358 69 F CB -0.621 38.562 39.000 0.304 0.000 1.040 69 F HN -0.238 nan 8.300 nan 0.000 0.505 70 L N 0.235 121.469 121.223 0.019 0.000 2.179 70 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 70 L C 0.842 177.635 176.870 -0.128 0.000 1.096 70 L CA 0.031 54.796 54.840 -0.126 0.000 0.779 70 L CB -0.427 41.685 42.059 0.089 0.000 0.922 70 L HN -0.034 nan 8.230 nan 0.000 0.443 71 L N 1.013 122.203 121.223 -0.056 0.000 2.628 71 L HA -0.053 4.287 4.340 -0.000 0.000 0.274 71 L C 1.333 178.156 176.870 -0.078 0.000 1.209 71 L CA 0.908 55.719 54.840 -0.048 0.000 0.930 71 L CB -0.180 41.867 42.059 -0.019 0.000 1.183 71 L HN 0.475 nan 8.230 nan 0.000 0.492 72 G N 2.075 110.835 108.800 -0.066 0.000 2.176 72 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 72 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 72 G C 0.371 175.220 174.900 -0.086 0.000 0.979 72 G CA -0.315 44.746 45.100 -0.065 0.000 0.641 72 G HN 0.478 nan 8.290 nan 0.000 0.530 73 K N 0.904 121.228 120.400 -0.127 0.000 2.202 73 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 73 K C 0.796 177.352 176.600 -0.072 0.000 1.010 73 K CA -0.265 55.939 56.287 -0.138 0.000 0.940 73 K CB 0.533 32.891 32.500 -0.236 0.000 0.983 73 K HN 0.527 nan 8.250 nan 0.000 0.475 74 Q N 0.789 120.559 119.800 -0.049 0.000 2.293 74 Q HA 0.148 4.488 4.340 -0.000 0.000 0.263 74 Q C 0.849 176.844 176.000 -0.007 0.000 1.002 74 Q CA -0.200 55.591 55.803 -0.021 0.000 0.910 74 Q CB 0.949 29.681 28.738 -0.010 0.000 1.185 74 Q HN 0.691 nan 8.270 nan 0.000 0.401 75 A N 3.230 126.052 122.820 0.003 0.000 2.019 75 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 75 A C 1.866 179.471 177.584 0.034 0.000 1.164 75 A CA 1.534 53.583 52.037 0.019 0.000 0.644 75 A CB -0.459 18.553 19.000 0.020 0.000 0.805 75 A HN 0.915 nan 8.150 nan 0.000 0.449 76 G N -0.909 107.909 108.800 0.029 0.000 2.598 76 G HA2 0.077 4.037 3.960 -0.000 0.000 0.215 76 G HA3 0.077 4.037 3.960 -0.000 0.000 0.215 76 G C 0.773 175.698 174.900 0.042 0.000 1.131 76 G CA 0.776 45.899 45.100 0.038 0.000 0.785 76 G HN 0.427 nan 8.290 nan 0.000 0.539 77 S N 0.334 116.055 115.700 0.036 0.000 3.812 77 S HA 0.247 4.717 4.470 -0.000 0.000 0.195 77 S C 1.504 176.137 174.600 0.055 0.000 1.460 77 S CA -0.592 57.632 58.200 0.040 0.000 1.052 77 S CB 0.768 63.986 63.200 0.029 0.000 1.385 77 S HN 0.492 nan 8.310 nan 0.000 0.490 78 R N 1.722 122.261 120.500 0.065 0.000 2.062 78 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 78 R C 1.655 178.000 176.300 0.075 0.000 1.136 78 R CA 1.180 57.328 56.100 0.079 0.000 0.948 78 R CB -0.339 30.020 30.300 0.097 0.000 0.845 78 R HN 0.470 nan 8.270 nan 0.000 0.430 79 L N 0.473 121.737 121.223 0.067 0.000 1.990 79 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 79 L C 2.807 179.702 176.870 0.042 0.000 1.072 79 L CA 1.824 56.696 54.840 0.053 0.000 0.755 79 L CB -0.959 41.129 42.059 0.047 0.000 0.889 79 L HN 0.358 nan 8.230 nan 0.000 0.432 80 S N 0.550 116.276 115.700 0.042 0.000 2.359 80 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 80 S C 2.064 176.698 174.600 0.057 0.000 1.038 80 S CA 1.605 59.828 58.200 0.039 0.000 1.051 80 S CB -0.501 62.724 63.200 0.041 0.000 0.944 80 S HN 0.322 nan 8.310 nan 0.000 0.433 81 L N 0.879 122.158 121.223 0.093 0.000 2.012 81 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 81 L C 2.748 179.686 176.870 0.113 0.000 1.073 81 L CA 1.422 56.362 54.840 0.167 0.000 0.748 81 L CB -0.778 41.385 42.059 0.172 0.000 0.891 81 L HN 0.254 nan 8.230 nan 0.000 0.431 82 V N -0.051 119.909 119.914 0.077 0.000 2.295 82 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 82 V C 2.717 178.803 176.094 -0.012 0.000 1.049 82 V CA 2.106 64.435 62.300 0.048 0.000 1.024 82 V CB -0.675 31.182 31.823 0.057 0.000 0.648 82 V HN 0.479 nan 8.190 nan 0.000 0.447 83 R N -0.242 120.246 120.500 -0.020 0.000 2.091 83 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 83 R C 2.280 178.481 176.300 -0.166 0.000 1.136 83 R CA 2.258 58.318 56.100 -0.066 0.000 0.959 83 R CB -0.568 29.706 30.300 -0.043 0.000 0.856 83 R HN 0.522 nan 8.270 nan 0.000 0.437 84 T N 1.159 115.587 114.554 -0.209 0.000 2.674 84 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 84 T C 1.821 176.074 174.700 -0.745 0.000 1.039 84 T CA 1.782 63.596 62.100 -0.477 0.000 1.150 84 T CB -0.156 68.422 68.868 -0.483 0.000 0.864 84 T HN 0.221 nan 8.240 nan 0.000 0.427 85 I N 1.060 121.330 120.570 -0.500 0.000 2.286 85 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 85 I C 2.744 178.765 176.117 -0.161 0.000 1.115 85 I CA 1.300 62.409 61.300 -0.318 0.000 1.392 85 I CB -0.477 37.515 38.000 -0.013 0.000 1.065 85 I HN 0.307 nan 8.210 nan 0.000 0.418 86 Q N 0.860 120.579 119.800 -0.135 0.000 2.135 86 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 86 Q C 2.170 178.122 176.000 -0.080 0.000 0.981 86 Q CA 1.543 57.309 55.803 -0.061 0.000 0.856 86 Q CB -0.139 28.566 28.738 -0.054 0.000 0.902 86 Q HN 0.503 nan 8.270 nan 0.000 0.425 87 K N -0.272 120.011 120.400 -0.194 0.000 2.009 87 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 87 K C 1.889 178.451 176.600 -0.064 0.000 1.049 87 K CA 1.416 57.596 56.287 -0.179 0.000 0.929 87 K CB -0.152 32.163 32.500 -0.308 0.000 0.714 87 K HN 0.269 nan 8.250 nan 0.000 0.440 88 W N 0.423 121.665 121.300 -0.097 0.000 2.376 88 W HA -0.084 4.576 4.660 -0.000 0.000 0.324 88 W C 1.401 177.875 176.519 -0.075 0.000 1.191 88 W CA 0.779 58.068 57.345 -0.094 0.000 1.282 88 W CB -0.904 28.491 29.460 -0.109 0.000 1.185 88 W HN 0.153 nan 8.180 nan 0.000 0.458 89 H N 1.086 120.254 119.070 0.163 0.000 2.866 89 H HA 0.154 4.710 4.556 -0.000 0.000 0.287 89 H C 1.252 176.580 175.328 0.000 0.000 1.106 89 H CA 0.042 56.111 56.048 0.035 0.000 1.396 89 H CB 0.991 30.729 29.762 -0.040 0.000 1.469 89 H HN 0.088 nan 8.280 nan 0.000 0.500 90 Q N 3.551 123.451 119.800 0.167 0.000 2.124 90 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 90 Q C 1.299 177.405 176.000 0.176 0.000 0.977 90 Q CA 1.231 57.109 55.803 0.124 0.000 0.850 90 Q CB 0.120 28.885 28.738 0.044 0.000 0.901 90 Q HN 0.270 nan 8.270 nan 0.000 0.429 91 R N 0.409 121.083 120.500 0.290 0.000 2.096 91 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 91 R C 2.231 178.599 176.300 0.113 0.000 1.127 91 R CA 1.504 57.733 56.100 0.216 0.000 0.968 91 R CB -1.043 29.420 30.300 0.271 0.000 0.861 91 R HN 0.527 nan 8.270 nan 0.000 0.440 92 A N 0.867 123.669 122.820 -0.032 0.000 1.930 92 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 92 A C 2.348 179.959 177.584 0.045 0.000 1.176 92 A CA 1.276 53.217 52.037 -0.159 0.000 0.632 92 A CB -0.420 18.097 19.000 -0.804 0.000 0.819 92 A HN 0.298 nan 8.150 nan 0.000 0.445 93 A N -0.433 122.417 122.820 0.050 0.000 1.978 93 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 93 A C 2.445 180.080 177.584 0.084 0.000 1.170 93 A CA 2.204 54.284 52.037 0.072 0.000 0.636 93 A CB -0.890 18.141 19.000 0.052 0.000 0.810 93 A HN 0.564 nan 8.150 nan 0.000 0.448 94 S N -0.427 115.324 115.700 0.086 0.000 2.348 94 S HA -0.055 4.415 4.470 -0.000 0.000 0.221 94 S C 2.225 176.853 174.600 0.047 0.000 1.033 94 S CA 1.696 59.935 58.200 0.066 0.000 1.010 94 S CB -0.538 62.710 63.200 0.080 0.000 0.891 94 S HN 0.858 nan 8.310 nan 0.000 0.442 95 A N 1.005 123.887 122.820 0.103 0.000 1.877 95 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 95 A C 2.360 180.017 177.584 0.121 0.000 1.186 95 A CA 1.922 54.031 52.037 0.121 0.000 0.620 95 A CB -1.264 17.867 19.000 0.218 0.000 0.822 95 A HN 0.474 nan 8.150 nan 0.000 0.443 96 V N 1.216 121.236 119.914 0.177 0.000 2.380 96 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 96 V C 3.011 179.164 176.094 0.098 0.000 1.063 96 V CA 2.561 64.956 62.300 0.159 0.000 1.055 96 V CB -1.147 30.788 31.823 0.186 0.000 0.657 96 V HN 0.840 nan 8.190 nan 0.000 0.455 97 S N -0.308 115.431 115.700 0.065 0.000 2.371 97 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 97 S C 1.958 176.563 174.600 0.008 0.000 1.029 97 S CA 1.649 59.880 58.200 0.051 0.000 0.978 97 S CB -0.496 62.734 63.200 0.049 0.000 0.833 97 S HN 0.519 nan 8.310 nan 0.000 0.466 98 M N 2.094 121.620 119.600 -0.123 0.000 2.065 98 M HA -0.065 4.415 4.480 -0.000 0.000 0.259 98 M C 2.816 179.119 176.300 0.005 0.000 1.069 98 M CA 1.799 56.906 55.300 -0.322 0.000 1.110 98 M CB -0.989 31.273 32.600 -0.563 0.000 1.328 98 M HN 0.529 nan 8.290 nan 0.000 0.405 99 A N 0.808 123.667 122.820 0.065 0.000 1.892 99 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 99 A C 2.144 179.797 177.584 0.115 0.000 1.188 99 A CA 1.698 53.804 52.037 0.114 0.000 0.631 99 A CB -1.165 17.881 19.000 0.078 0.000 0.822 99 A HN 0.496 nan 8.150 nan 0.000 0.447 100 L N -0.867 120.416 121.223 0.100 0.000 2.131 100 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 100 L C 2.699 179.646 176.870 0.127 0.000 1.092 100 L CA 1.657 56.557 54.840 0.101 0.000 0.759 100 L CB -0.938 41.178 42.059 0.096 0.000 0.903 100 L HN 0.364 nan 8.230 nan 0.000 0.435 101 T N -1.014 113.640 114.554 0.165 0.000 2.770 101 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 101 T C 1.779 176.600 174.700 0.202 0.000 1.039 101 T CA 1.274 63.509 62.100 0.225 0.000 1.142 101 T CB -0.042 69.041 68.868 0.358 0.000 0.868 101 T HN 0.352 nan 8.240 nan 0.000 0.435 102 E N 0.622 120.975 120.200 0.255 0.000 2.097 102 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 102 E C 2.057 178.726 176.600 0.116 0.000 1.000 102 E CA 1.226 57.748 56.400 0.204 0.000 0.804 102 E CB -0.261 29.601 29.700 0.270 0.000 0.740 102 E HN 0.484 nan 8.360 nan 0.000 0.454 103 I N 0.537 121.172 120.570 0.108 0.000 2.252 103 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 103 I C 2.538 178.689 176.117 0.056 0.000 1.102 103 I CA 0.939 62.282 61.300 0.072 0.000 1.385 103 I CB -0.326 37.712 38.000 0.062 0.000 1.064 103 I HN 0.213 nan 8.210 nan 0.000 0.414 104 A N 0.705 123.565 122.820 0.067 0.000 1.902 104 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 104 A C 2.512 180.110 177.584 0.023 0.000 1.181 104 A CA 1.979 54.048 52.037 0.054 0.000 0.623 104 A CB -0.814 18.235 19.000 0.082 0.000 0.818 104 A HN 0.441 nan 8.150 nan 0.000 0.443 105 A N -0.376 122.447 122.820 0.005 0.000 1.898 105 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 105 A C 2.108 179.673 177.584 -0.031 0.000 1.181 105 A CA 1.765 53.773 52.037 -0.048 0.000 0.620 105 A CB -0.358 18.574 19.000 -0.115 0.000 0.819 105 A HN 0.529 nan 8.150 nan 0.000 0.442 106 K N -0.152 120.247 120.400 -0.002 0.000 2.062 106 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 106 K C 2.215 178.818 176.600 0.005 0.000 1.051 106 K CA 1.010 57.299 56.287 0.003 0.000 0.941 106 K CB -0.295 32.221 32.500 0.026 0.000 0.719 106 K HN 0.401 nan 8.250 nan 0.000 0.440 107 A N 1.260 124.087 122.820 0.012 0.000 1.972 107 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 107 A C 2.191 179.778 177.584 0.004 0.000 1.169 107 A CA 1.819 53.863 52.037 0.011 0.000 0.635 107 A CB -0.531 18.480 19.000 0.018 0.000 0.810 107 A HN 0.322 nan 8.150 nan 0.000 0.446 108 A N -1.344 121.475 122.820 -0.002 0.000 2.251 108 A HA 0.309 4.629 4.320 -0.000 0.000 0.209 108 A C 0.793 178.366 177.584 -0.018 0.000 1.187 108 A CA 1.082 53.114 52.037 -0.008 0.000 0.823 108 A CB -0.376 18.618 19.000 -0.010 0.000 0.846 108 A HN 0.664 nan 8.150 nan 0.000 0.486 109 D N -1.696 118.692 120.400 -0.020 0.000 2.746 109 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 109 D C -0.050 176.225 176.300 -0.042 0.000 1.129 109 D CA 0.964 54.949 54.000 -0.026 0.000 0.691 109 D CB -1.933 38.856 40.800 -0.017 0.000 1.077 109 D HN 0.889 nan 8.370 nan 0.000 0.432 110 C N -1.599 117.664 119.300 -0.062 0.000 3.340 110 C HA 0.908 5.368 4.460 -0.000 0.000 0.333 110 C C 0.600 175.506 174.990 -0.140 0.000 1.464 110 C CA -0.208 58.755 59.018 -0.092 0.000 1.337 110 C CB 1.276 28.961 27.740 -0.092 0.000 1.740 110 C HN 0.583 nan 8.230 nan 0.000 0.450 111 S N 0.407 115.991 115.700 -0.193 0.000 2.652 111 S HA 0.473 4.943 4.470 -0.000 0.000 0.270 111 S C 0.873 175.214 174.600 -0.431 0.000 1.243 111 S CA -0.040 57.975 58.200 -0.308 0.000 0.999 111 S CB 1.028 64.025 63.200 -0.339 0.000 0.973 111 S HN 1.133 nan 8.310 nan 0.000 0.544 112 V N 0.783 120.312 119.914 -0.642 0.000 2.252 112 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 112 V C 2.731 178.186 176.094 -1.065 0.000 1.056 112 V CA 2.400 64.160 62.300 -0.901 0.000 1.022 112 V CB -1.260 29.948 31.823 -1.024 0.000 0.641 112 V HN 1.102 nan 8.190 nan 0.000 0.445 113 C N -0.406 118.365 119.300 -0.881 0.000 2.413 113 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 113 C C 2.655 177.529 174.990 -0.193 0.000 1.265 113 C CA 1.151 59.927 59.018 -0.404 0.000 1.752 113 C CB -1.146 26.438 27.740 -0.260 0.000 1.998 113 C HN 0.637 nan 8.230 nan 0.000 0.489 114 E N 0.242 120.299 120.200 -0.239 0.000 2.077 114 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 114 E C 1.990 178.537 176.600 -0.089 0.000 0.989 114 E CA 0.942 57.263 56.400 -0.131 0.000 0.800 114 E CB -0.302 29.318 29.700 -0.134 0.000 0.746 114 E HN 0.501 nan 8.360 nan 0.000 0.452 115 L N 0.269 121.385 121.223 -0.178 0.000 2.129 115 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 115 L C 1.404 178.341 176.870 0.112 0.000 1.087 115 L CA 1.434 56.219 54.840 -0.092 0.000 0.757 115 L CB -0.220 41.710 42.059 -0.214 0.000 0.896 115 L HN 0.271 nan 8.230 nan 0.000 0.434 116 W N -0.187 121.124 121.300 0.018 0.000 3.345 116 W HA 0.448 5.108 4.660 0.000 0.000 0.282 116 W C 1.631 178.168 176.519 0.030 0.000 1.302 116 W CA 0.428 57.800 57.345 0.045 0.000 1.724 116 W CB -0.955 28.552 29.460 0.078 0.000 1.104 116 W HN 0.402 nan 8.180 nan 0.000 0.694 117 G N -0.178 108.729 108.800 0.178 0.000 2.163 117 G HA2 0.126 4.086 3.960 -0.000 0.000 0.213 117 G HA3 0.126 4.086 3.960 -0.000 0.000 0.213 117 G C 0.592 175.503 174.900 0.020 0.000 0.991 117 G CA -0.138 45.014 45.100 0.086 0.000 0.653 117 G HN 0.866 nan 8.290 nan 0.000 0.518 118 G N -0.638 108.177 108.800 0.026 0.000 2.719 118 G HA2 0.343 4.303 3.960 -0.000 0.000 0.686 118 G HA3 0.343 4.303 3.960 -0.000 0.000 0.686 118 G C -0.010 174.871 174.900 -0.031 0.000 1.201 118 G CA 0.445 45.527 45.100 -0.030 0.000 0.768 118 G HN 1.786 nan 8.290 nan 0.000 0.629 119 R N 0.664 121.160 120.500 -0.006 0.000 2.679 119 R HA 0.508 4.848 4.340 -0.000 0.000 0.269 119 R C 0.448 176.752 176.300 0.006 0.000 1.076 119 R CA -0.236 55.904 56.100 0.067 0.000 1.160 119 R CB 0.642 30.998 30.300 0.094 0.000 1.054 119 R HN 0.543 nan 8.270 nan 0.000 0.507 120 Y N 0.016 120.373 120.300 0.095 0.000 2.448 120 Y HA 0.062 4.612 4.550 -0.000 0.000 0.289 120 Y C 0.870 176.818 175.900 0.080 0.000 1.114 120 Y CA 0.817 58.965 58.100 0.080 0.000 1.235 120 Y CB 0.309 38.821 38.460 0.086 0.000 1.045 120 Y HN 0.597 nan 8.280 nan 0.000 0.554 121 R N -1.464 119.171 120.500 0.226 0.000 2.733 121 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 121 R C -0.823 175.552 176.300 0.125 0.000 1.029 121 R CA -0.630 55.567 56.100 0.162 0.000 0.888 121 R CB 0.961 31.364 30.300 0.172 0.000 1.251 121 R HN -0.174 nan 8.270 nan 0.000 0.464 122 E N -0.023 120.232 120.200 0.092 0.000 2.490 122 E HA 0.200 4.550 4.350 -0.000 0.000 0.209 122 E C -0.827 175.797 176.600 0.040 0.000 0.971 122 E CA 0.277 56.725 56.400 0.079 0.000 0.988 122 E CB 0.894 30.640 29.700 0.077 0.000 1.029 122 E HN 0.479 nan 8.360 nan 0.000 0.496 123 E N 0.708 120.902 120.200 -0.010 0.000 2.222 123 E HA 0.394 4.744 4.350 -0.000 0.000 0.267 123 E C -0.833 175.708 176.600 -0.098 0.000 0.884 123 E CA -0.651 55.657 56.400 -0.153 0.000 0.764 123 E CB 1.953 31.523 29.700 -0.215 0.000 1.169 123 E HN -0.078 nan 8.360 nan 0.000 0.413 124 I N 4.083 124.580 120.570 -0.123 0.000 2.447 124 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 124 I C -2.376 173.699 176.117 -0.070 0.000 1.023 124 I CA -2.888 58.389 61.300 -0.039 0.000 1.083 124 I CB 1.331 39.350 38.000 0.032 0.000 1.245 124 I HN 0.279 nan 8.210 nan 0.000 0.434 125 P HA 0.324 nan 4.420 nan 0.000 0.274 125 P C -0.675 176.659 177.300 0.056 0.000 1.231 125 P CA -0.067 63.029 63.100 -0.007 0.000 0.790 125 P CB 1.600 33.320 31.700 0.033 0.000 0.951 126 V N -0.240 119.714 119.914 0.067 0.000 3.102 126 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 126 V C -0.971 175.260 176.094 0.229 0.000 1.135 126 V CA -1.258 61.111 62.300 0.114 0.000 1.022 126 V CB 1.564 33.437 31.823 0.084 0.000 1.056 126 V HN 0.607 nan 8.190 nan 0.000 0.436 127 Y N 0.665 121.082 120.300 0.195 0.000 2.429 127 Y HA 0.934 5.484 4.550 -0.000 0.000 0.342 127 Y C 0.164 176.034 175.900 -0.051 0.000 1.004 127 Y CA -1.034 57.128 58.100 0.102 0.000 1.075 127 Y CB 1.470 39.925 38.460 -0.009 0.000 1.214 127 Y HN 1.017 nan 8.280 nan 0.000 0.455 128 A N 2.430 125.086 122.820 -0.274 0.000 2.451 128 A HA 0.423 4.742 4.320 -0.000 0.000 0.266 128 A C 0.070 177.456 177.584 -0.329 0.000 1.119 128 A CA -0.107 51.476 52.037 -0.756 0.000 0.786 128 A CB -0.148 18.020 19.000 -1.386 0.000 1.061 128 A HN 0.746 nan 8.150 nan 0.000 0.503 129 S N 2.542 117.985 115.700 -0.429 0.000 2.498 129 S HA 0.725 5.195 4.470 -0.000 0.000 0.317 129 S C -0.910 173.431 174.600 -0.432 0.000 1.090 129 S CA -0.471 57.613 58.200 -0.193 0.000 1.089 129 S CB -0.084 63.083 63.200 -0.054 0.000 0.997 129 S HN 0.419 nan 8.310 nan 0.000 0.470 130 F N 2.499 122.392 119.950 -0.095 0.000 2.458 130 F HA 0.481 5.007 4.527 -0.000 0.000 0.330 130 F C 0.700 176.421 175.800 -0.131 0.000 1.082 130 F CA -0.862 57.061 58.000 -0.128 0.000 0.995 130 F CB 1.482 40.420 39.000 -0.104 0.000 1.170 130 F HN 0.320 nan 8.300 nan 0.000 0.478 131 Q N 1.762 121.557 119.800 -0.008 0.000 2.503 131 Q HA 0.218 4.558 4.340 -0.000 0.000 0.227 131 Q C 0.425 176.466 176.000 0.068 0.000 1.109 131 Q CA -0.054 55.751 55.803 0.002 0.000 0.922 131 Q CB 1.408 30.167 28.738 0.035 0.000 1.249 131 Q HN 0.725 nan 8.270 nan 0.000 0.530 132 S N 1.457 117.142 115.700 -0.026 0.000 2.436 132 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 132 S C 0.234 174.838 174.600 0.008 0.000 1.014 132 S CA 0.627 58.813 58.200 -0.023 0.000 0.950 132 S CB 0.076 63.219 63.200 -0.094 0.000 0.784 132 S HN 0.456 nan 8.310 nan 0.000 0.504 133 Y N 2.474 122.799 120.300 0.042 0.000 2.336 133 Y HA 0.453 5.003 4.550 -0.000 0.000 0.331 133 Y C 0.879 176.930 175.900 0.251 0.000 1.211 133 Y CA -1.208 56.837 58.100 -0.091 0.000 1.346 133 Y CB 0.487 38.753 38.460 -0.323 0.000 1.271 133 Y HN 0.052 nan 8.280 nan 0.000 0.538 134 S N -0.144 115.817 115.700 0.435 0.000 2.607 134 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 134 S C -0.977 173.669 174.600 0.077 0.000 1.148 134 S CA -1.180 57.183 58.200 0.271 0.000 0.833 134 S CB 1.753 65.088 63.200 0.224 0.000 1.130 134 S HN 0.527 nan 8.310 nan 0.000 0.470 135 D N 1.600 121.800 120.400 -0.334 0.000 2.745 135 D HA 0.386 5.026 4.640 -0.000 0.000 0.229 135 D C -0.489 175.784 176.300 -0.044 0.000 1.088 135 D CA 0.760 54.562 54.000 -0.331 0.000 1.054 135 D CB -0.437 40.053 40.800 -0.516 0.000 1.132 135 D HN 0.557 nan 8.370 nan 0.000 0.464 136 S N 0.880 116.642 115.700 0.104 0.000 2.542 136 S HA 0.337 4.807 4.470 -0.000 0.000 0.276 136 S C -2.209 172.545 174.600 0.257 0.000 1.148 136 S CA -1.015 57.273 58.200 0.147 0.000 0.886 136 S CB 1.858 65.141 63.200 0.138 0.000 1.109 136 S HN -0.071 nan 8.310 nan 0.000 0.458 137 P HA -0.063 nan 4.420 nan 0.000 0.221 137 P C 0.360 177.738 177.300 0.130 0.000 1.145 137 P CA 1.040 64.246 63.100 0.176 0.000 0.795 137 P CB 0.127 31.885 31.700 0.097 0.000 0.775 138 Q N -0.868 118.997 119.800 0.109 0.000 2.212 138 Q HA 0.024 4.364 4.340 -0.000 0.000 0.213 138 Q C 1.741 177.746 176.000 0.009 0.000 0.874 138 Q CA -0.059 55.758 55.803 0.023 0.000 0.965 138 Q CB -0.602 28.151 28.738 0.025 0.000 1.074 138 Q HN 0.616 nan 8.270 nan 0.000 0.473 139 W N -0.095 121.220 121.300 0.025 0.000 2.363 139 W HA -0.131 4.529 4.660 -0.000 0.000 0.296 139 W C 1.136 177.640 176.519 -0.026 0.000 1.212 139 W CA 0.372 57.732 57.345 0.026 0.000 1.260 139 W CB -0.992 28.517 29.460 0.081 0.000 1.131 139 W HN 0.039 nan 8.180 nan 0.000 0.530 140 I N 2.614 122.574 120.570 -1.017 0.000 2.127 140 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 140 I C 2.991 178.901 176.117 -0.344 0.000 1.075 140 I CA 2.726 63.464 61.300 -0.937 0.000 1.334 140 I CB -0.800 36.669 38.000 -0.885 0.000 1.040 140 I HN 0.032 nan 8.210 nan 0.000 0.405 141 S N 0.785 116.346 115.700 -0.232 0.000 2.428 141 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 141 S C 2.027 176.594 174.600 -0.056 0.000 1.014 141 S CA 0.498 58.630 58.200 -0.113 0.000 0.957 141 S CB -0.422 62.729 63.200 -0.082 0.000 0.784 141 S HN 0.373 nan 8.310 nan 0.000 0.499 142 R N 1.157 121.642 120.500 -0.025 0.000 2.081 142 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 142 R C 2.806 179.125 176.300 0.031 0.000 1.131 142 R CA 1.429 57.549 56.100 0.034 0.000 0.960 142 R CB -0.705 29.651 30.300 0.093 0.000 0.856 142 R HN 0.547 nan 8.270 nan 0.000 0.436 143 S N 0.386 116.095 115.700 0.016 0.000 2.355 143 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 143 S C 2.087 176.641 174.600 -0.078 0.000 1.031 143 S CA 1.208 59.407 58.200 -0.003 0.000 0.993 143 S CB -0.166 63.065 63.200 0.051 0.000 0.859 143 S HN 0.113 nan 8.310 nan 0.000 0.453 144 V N 1.702 121.579 119.914 -0.061 0.000 2.252 144 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 144 V C 2.731 178.784 176.094 -0.070 0.000 1.056 144 V CA 2.382 64.633 62.300 -0.082 0.000 1.022 144 V CB -1.134 30.652 31.823 -0.062 0.000 0.641 144 V HN 0.530 nan 8.190 nan 0.000 0.445 145 S N -0.067 115.613 115.700 -0.034 0.000 2.368 145 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 145 S C 1.843 176.451 174.600 0.013 0.000 1.030 145 S CA 1.840 60.037 58.200 -0.005 0.000 0.999 145 S CB -0.547 62.660 63.200 0.012 0.000 0.844 145 S HN 0.642 nan 8.310 nan 0.000 0.459 146 N N 0.933 119.643 118.700 0.018 0.000 2.084 146 N HA -0.070 4.670 4.740 -0.000 0.000 0.190 146 N C 1.593 177.158 175.510 0.091 0.000 1.030 146 N CA 1.157 54.263 53.050 0.094 0.000 0.849 146 N CB -0.384 38.193 38.487 0.149 0.000 1.012 146 N HN 0.143 nan 8.380 nan 0.000 0.423 147 V N 0.810 120.611 119.914 -0.189 0.000 2.295 147 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 147 V C 2.015 178.082 176.094 -0.045 0.000 1.049 147 V CA 1.616 63.733 62.300 -0.305 0.000 1.024 147 V CB -0.536 30.980 31.823 -0.513 0.000 0.648 147 V HN 0.362 nan 8.190 nan 0.000 0.447 148 E N -0.067 120.109 120.200 -0.040 0.000 2.097 148 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 148 E C 2.292 178.922 176.600 0.051 0.000 1.000 148 E CA 1.515 57.915 56.400 0.001 0.000 0.804 148 E CB -0.319 29.378 29.700 -0.005 0.000 0.740 148 E HN 0.616 nan 8.360 nan 0.000 0.454 149 A N 0.783 123.649 122.820 0.075 0.000 1.902 149 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 149 A C 2.058 179.729 177.584 0.145 0.000 1.181 149 A CA 1.213 53.309 52.037 0.098 0.000 0.623 149 A CB -0.268 18.793 19.000 0.103 0.000 0.818 149 A HN 0.143 nan 8.150 nan 0.000 0.443 150 Q N -0.280 119.647 119.800 0.212 0.000 2.245 150 Q HA 0.047 4.387 4.340 -0.000 0.000 0.201 150 Q C 2.100 178.307 176.000 0.346 0.000 0.955 150 Q CA 0.757 56.746 55.803 0.311 0.000 0.870 150 Q CB -0.369 28.541 28.738 0.287 0.000 0.945 150 Q HN 0.723 nan 8.270 nan 0.000 0.461 151 L N 0.549 121.901 121.223 0.214 0.000 2.131 151 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 151 L C 2.220 179.154 176.870 0.107 0.000 1.092 151 L CA 1.079 56.016 54.840 0.160 0.000 0.759 151 L CB -0.375 41.730 42.059 0.077 0.000 0.903 151 L HN 0.152 nan 8.230 nan 0.000 0.435 152 K N 0.438 120.890 120.400 0.086 0.000 2.283 152 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 152 K C 1.764 178.383 176.600 0.033 0.000 1.048 152 K CA 0.870 57.185 56.287 0.047 0.000 0.948 152 K CB -0.005 32.519 32.500 0.039 0.000 0.742 152 K HN 0.346 nan 8.250 nan 0.000 0.458 153 K N -0.275 120.163 120.400 0.065 0.000 2.486 153 K HA -0.003 4.317 4.320 -0.000 0.000 0.194 153 K C 0.873 177.390 176.600 -0.139 0.000 1.033 153 K CA 0.687 56.959 56.287 -0.025 0.000 1.004 153 K CB 0.366 32.868 32.500 0.003 0.000 0.798 153 K HN 0.336 nan 8.250 nan 0.000 0.495 154 G N 1.506 110.269 108.800 -0.061 0.000 2.131 154 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.223 154 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.223 154 G C -0.167 174.649 174.900 -0.141 0.000 0.990 154 G CA -0.625 44.416 45.100 -0.097 0.000 0.671 154 G HN 0.149 nan 8.290 nan 0.000 0.521 155 F N 1.227 121.164 119.950 -0.021 0.000 2.578 155 F HA 0.335 4.862 4.527 -0.000 0.000 0.376 155 F C 1.633 177.433 175.800 -0.001 0.000 1.085 155 F CA 0.616 58.609 58.000 -0.011 0.000 1.260 155 F CB 0.711 39.725 39.000 0.023 0.000 1.095 155 F HN 0.209 nan 8.300 nan 0.000 0.573 156 E N 1.796 122.104 120.200 0.181 0.000 2.481 156 E HA 0.077 4.427 4.350 -0.000 0.000 0.198 156 E C -0.296 176.358 176.600 0.090 0.000 1.027 156 E CA 0.170 56.630 56.400 0.100 0.000 0.900 156 E CB 0.429 30.160 29.700 0.052 0.000 0.993 156 E HN 0.666 nan 8.360 nan 0.000 0.482 157 Q N 0.889 120.777 119.800 0.146 0.000 2.379 157 Q HA 0.570 4.910 4.340 -0.000 0.000 0.278 157 Q C -0.664 175.383 176.000 0.079 0.000 1.068 157 Q CA -0.624 55.214 55.803 0.058 0.000 0.816 157 Q CB 2.863 31.630 28.738 0.049 0.000 1.387 157 Q HN 0.070 nan 8.270 nan 0.000 0.413 158 I N -2.320 118.224 120.570 -0.042 0.000 2.994 158 I HA 0.728 4.898 4.170 -0.000 0.000 0.306 158 I C -1.567 174.475 176.117 -0.125 0.000 1.195 158 I CA -1.080 60.235 61.300 0.025 0.000 1.001 158 I CB 2.645 40.680 38.000 0.059 0.000 1.244 158 I HN 0.477 nan 8.210 nan 0.000 0.437 159 K N 3.744 124.157 120.400 0.021 0.000 2.378 159 K HA 0.784 5.104 4.320 -0.000 0.000 0.252 159 K C -1.336 175.296 176.600 0.053 0.000 0.931 159 K CA -0.605 55.615 56.287 -0.112 0.000 0.794 159 K CB 2.386 34.821 32.500 -0.108 0.000 1.181 159 K HN 0.709 nan 8.250 nan 0.000 0.425 160 V N -0.344 119.527 119.914 -0.072 0.000 3.141 160 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 160 V C -1.267 174.774 176.094 -0.087 0.000 1.157 160 V CA -1.198 61.075 62.300 -0.045 0.000 1.041 160 V CB 1.849 33.592 31.823 -0.134 0.000 1.071 160 V HN 0.590 nan 8.190 nan 0.000 0.441 161 K N 2.413 122.749 120.400 -0.107 0.000 2.159 161 K HA 0.736 5.056 4.320 -0.000 0.000 0.266 161 K C -0.506 176.001 176.600 -0.156 0.000 0.975 161 K CA -0.217 55.956 56.287 -0.189 0.000 0.865 161 K CB 2.156 34.449 32.500 -0.345 0.000 1.087 161 K HN 0.947 nan 8.250 nan 0.000 0.446 162 I N -3.821 116.731 120.570 -0.029 0.000 3.206 162 I HA 0.729 4.899 4.170 -0.000 0.000 0.313 162 I C 0.708 176.939 176.117 0.189 0.000 1.103 162 I CA -0.670 60.736 61.300 0.176 0.000 0.985 162 I CB 2.181 40.227 38.000 0.077 0.000 1.240 162 I HN 0.652 nan 8.210 nan 0.000 0.464 163 G N 1.072 110.041 108.800 0.281 0.000 2.213 163 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 163 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 163 G C 0.859 175.785 174.900 0.045 0.000 0.991 163 G CA 0.208 45.305 45.100 -0.006 0.000 0.629 163 G HN 1.343 nan 8.290 nan 0.000 0.517 164 G N -0.935 107.914 108.800 0.080 0.000 2.986 164 G HA2 0.476 4.436 3.960 -0.000 0.000 0.213 164 G HA3 0.476 4.436 3.960 -0.000 0.000 0.213 164 G C 0.453 175.102 174.900 -0.418 0.000 1.156 164 G CA 1.869 46.785 45.100 -0.306 0.000 0.763 164 G HN 1.157 nan 8.290 nan 0.000 0.547 165 T N -0.795 113.653 114.554 -0.176 0.000 2.754 165 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 165 T C 0.190 174.963 174.700 0.123 0.000 1.205 165 T CA 0.315 62.364 62.100 -0.085 0.000 1.009 165 T CB 0.972 69.758 68.868 -0.136 0.000 1.368 165 T HN 0.365 nan 8.240 nan 0.000 0.509 166 S N 0.824 116.601 115.700 0.129 0.000 2.560 166 S HA 0.099 4.568 4.470 -0.000 0.000 0.276 166 S C 1.168 175.920 174.600 0.252 0.000 1.350 166 S CA -0.065 58.243 58.200 0.180 0.000 1.024 166 S CB -0.174 63.103 63.200 0.129 0.000 0.864 166 S HN 0.667 nan 8.310 nan 0.000 0.536 167 F N 2.959 122.973 119.950 0.106 0.000 2.126 167 F HA -0.145 4.382 4.527 0.000 0.000 0.299 167 F C 2.399 178.165 175.800 -0.057 0.000 1.096 167 F CA 2.240 60.245 58.000 0.009 0.000 1.255 167 F CB -0.467 38.440 39.000 -0.154 0.000 0.997 167 F HN 0.889 nan 8.300 nan 0.000 0.479 168 K N 0.174 120.551 120.400 -0.038 0.000 2.057 168 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 168 K C 2.087 178.618 176.600 -0.114 0.000 1.049 168 K CA 1.960 58.157 56.287 -0.150 0.000 0.931 168 K CB -0.784 31.714 32.500 -0.002 0.000 0.714 168 K HN 0.467 nan 8.250 nan 0.000 0.440 169 E N 0.536 120.758 120.200 0.037 0.000 2.072 169 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 169 E C 1.508 178.252 176.600 0.240 0.000 0.985 169 E CA 1.213 57.702 56.400 0.148 0.000 0.801 169 E CB 0.063 29.915 29.700 0.253 0.000 0.750 169 E HN 0.369 nan 8.360 nan 0.000 0.452 170 D N -0.069 120.494 120.400 0.271 0.000 2.117 170 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 170 D C 1.995 178.465 176.300 0.284 0.000 0.987 170 D CA 0.766 55.037 54.000 0.452 0.000 0.829 170 D CB -0.065 41.104 40.800 0.615 0.000 0.961 170 D HN 0.075 nan 8.370 nan 0.000 0.460 171 V N 1.121 120.926 119.914 -0.181 0.000 2.427 171 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 171 V C 2.458 178.468 176.094 -0.142 0.000 1.051 171 V CA 1.395 63.464 62.300 -0.384 0.000 1.048 171 V CB -0.318 30.878 31.823 -1.046 0.000 0.666 171 V HN 0.152 nan 8.190 nan 0.000 0.456 172 R N -0.783 119.660 120.500 -0.095 0.000 2.105 172 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 172 R C 2.336 178.625 176.300 -0.018 0.000 1.135 172 R CA 1.850 57.917 56.100 -0.054 0.000 0.967 172 R CB -0.663 29.605 30.300 -0.053 0.000 0.861 172 R HN 0.711 nan 8.270 nan 0.000 0.442 173 H N 0.671 119.698 119.070 -0.072 0.000 2.293 173 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 173 H C 1.898 177.177 175.328 -0.081 0.000 1.082 173 H CA 1.402 57.369 56.048 -0.134 0.000 1.308 173 H CB 0.271 30.015 29.762 -0.030 0.000 1.375 173 H HN 0.021 nan 8.280 nan 0.000 0.495 174 I N 1.710 122.175 120.570 -0.175 0.000 2.226 174 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 174 I C 2.158 178.139 176.117 -0.226 0.000 1.100 174 I CA 0.810 61.932 61.300 -0.297 0.000 1.374 174 I CB -1.358 36.600 38.000 -0.071 0.000 1.057 174 I HN 0.367 nan 8.210 nan 0.000 0.413 175 N N 1.386 120.066 118.700 -0.033 0.000 2.069 175 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 175 N C 1.968 177.463 175.510 -0.025 0.000 1.031 175 N CA 1.733 54.809 53.050 0.043 0.000 0.852 175 N CB -0.234 38.309 38.487 0.093 0.000 1.018 175 N HN 0.367 nan 8.380 nan 0.000 0.423 176 A N 1.735 124.515 122.820 -0.067 0.000 1.873 176 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 176 A C 2.427 179.970 177.584 -0.069 0.000 1.193 176 A CA 1.240 53.240 52.037 -0.062 0.000 0.629 176 A CB -0.961 17.990 19.000 -0.082 0.000 0.826 176 A HN 0.269 nan 8.150 nan 0.000 0.447 177 L N -0.935 120.181 121.223 -0.178 0.000 2.013 177 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 177 L C 2.963 179.710 176.870 -0.204 0.000 1.073 177 L CA 1.592 56.292 54.840 -0.233 0.000 0.753 177 L CB -0.763 41.064 42.059 -0.386 0.000 0.890 177 L HN 0.443 nan 8.230 nan 0.000 0.432 178 Q N -0.854 118.809 119.800 -0.228 0.000 2.084 178 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 178 Q C 2.171 178.135 176.000 -0.060 0.000 0.978 178 Q CA 1.541 57.215 55.803 -0.215 0.000 0.844 178 Q CB -0.557 28.016 28.738 -0.275 0.000 0.898 178 Q HN 0.613 nan 8.270 nan 0.000 0.426 179 H N 0.063 119.080 119.070 -0.088 0.000 2.389 179 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 179 H C 1.273 176.567 175.328 -0.057 0.000 1.081 179 H CA 1.821 57.840 56.048 -0.048 0.000 1.345 179 H CB 0.594 30.337 29.762 -0.032 0.000 1.393 179 H HN 0.238 nan 8.280 nan 0.000 0.520 180 T N -0.159 114.371 114.554 -0.041 0.000 2.937 180 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 180 T C 2.235 176.872 174.700 -0.106 0.000 1.051 180 T CA 0.772 62.820 62.100 -0.086 0.000 1.141 180 T CB -0.255 68.584 68.868 -0.049 0.000 0.879 180 T HN 0.392 nan 8.240 nan 0.000 0.459 181 A N 1.159 123.911 122.820 -0.113 0.000 1.903 181 A HA 0.543 4.863 4.320 -0.000 0.000 0.213 181 A C 1.604 179.131 177.584 -0.095 0.000 1.185 181 A CA 0.984 52.958 52.037 -0.105 0.000 0.628 181 A CB -1.084 17.838 19.000 -0.130 0.000 0.830 181 A HN 0.935 nan 8.150 nan 0.000 0.446 182 G N -1.209 107.529 108.800 -0.104 0.000 2.782 182 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.228 182 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.228 182 G C 0.655 175.514 174.900 -0.069 0.000 1.372 182 G CA 0.606 45.659 45.100 -0.079 0.000 0.862 182 G HN 1.546 nan 8.290 nan 0.000 0.547 183 S N -1.348 114.330 115.700 -0.037 0.000 2.593 183 S HA 0.248 4.718 4.470 -0.000 0.000 0.217 183 S C 2.078 176.667 174.600 -0.019 0.000 0.966 183 S CA 1.377 59.563 58.200 -0.023 0.000 0.914 183 S CB -0.018 63.191 63.200 0.015 0.000 0.776 183 S HN 2.168 nan 8.310 nan 0.000 0.523 184 S N 0.633 116.318 115.700 -0.024 0.000 2.535 184 S HA 0.349 4.819 4.470 -0.000 0.000 0.214 184 S C 0.458 175.047 174.600 -0.019 0.000 0.980 184 S CA -0.513 57.679 58.200 -0.013 0.000 0.907 184 S CB -0.365 62.830 63.200 -0.009 0.000 0.790 184 S HN 0.381 nan 8.310 nan 0.000 0.510 185 I N 3.421 123.968 120.570 -0.038 0.000 2.342 185 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 185 I C 0.189 176.260 176.117 -0.076 0.000 1.010 185 I CA -0.203 61.070 61.300 -0.044 0.000 1.308 185 I CB 0.651 38.617 38.000 -0.056 0.000 1.400 185 I HN 0.070 nan 8.210 nan 0.000 0.488 186 T N 7.726 122.236 114.554 -0.072 0.000 2.851 186 T HA 0.356 4.706 4.350 -0.000 0.000 0.298 186 T C 0.138 174.716 174.700 -0.203 0.000 0.977 186 T CA -0.185 61.840 62.100 -0.125 0.000 1.126 186 T CB 0.625 69.426 68.868 -0.110 0.000 0.916 186 T HN 0.439 nan 8.240 nan 0.000 0.529 187 M N 3.915 123.359 119.600 -0.260 0.000 2.243 187 M HA 0.529 5.009 4.480 -0.000 0.000 0.324 187 M C -1.343 174.702 176.300 -0.425 0.000 1.031 187 M CA -0.651 54.453 55.300 -0.326 0.000 0.949 187 M CB 0.989 33.389 32.600 -0.334 0.000 1.615 187 M HN 0.526 nan 8.290 nan 0.000 0.430 188 I N 5.670 125.912 120.570 -0.547 0.000 2.354 188 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 188 I C -1.029 174.813 176.117 -0.457 0.000 0.989 188 I CA -0.655 60.202 61.300 -0.739 0.000 1.188 188 I CB 1.359 38.608 38.000 -1.251 0.000 1.342 188 I HN 0.569 nan 8.210 nan 0.000 0.457 189 L N 5.318 126.337 121.223 -0.340 0.000 2.296 189 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 189 L C -0.713 176.080 176.870 -0.129 0.000 1.023 189 L CA -0.521 54.179 54.840 -0.233 0.000 0.812 189 L CB 1.387 43.292 42.059 -0.257 0.000 1.223 189 L HN 0.508 nan 8.230 nan 0.000 0.421 190 D N 2.262 122.604 120.400 -0.097 0.000 2.414 190 D HA 0.446 5.086 4.640 -0.000 0.000 0.232 190 D C 0.369 176.647 176.300 -0.035 0.000 1.070 190 D CA -0.360 53.635 54.000 -0.009 0.000 0.839 190 D CB 2.173 42.991 40.800 0.030 0.000 1.079 190 D HN 0.574 nan 8.370 nan 0.000 0.521 191 A N 3.755 126.556 122.820 -0.032 0.000 2.238 191 A HA 0.108 4.428 4.320 -0.000 0.000 0.210 191 A C 0.844 178.358 177.584 -0.117 0.000 1.179 191 A CA -0.029 51.922 52.037 -0.144 0.000 0.827 191 A CB -0.627 18.226 19.000 -0.245 0.000 0.856 191 A HN 0.772 nan 8.150 nan 0.000 0.488 192 N N 0.091 118.786 118.700 -0.009 0.000 2.714 192 N HA -0.255 4.484 4.740 -0.000 0.000 0.252 192 N C -0.108 175.395 175.510 -0.011 0.000 1.014 192 N CA 0.866 53.922 53.050 0.010 0.000 0.735 192 N CB -1.431 37.049 38.487 -0.011 0.000 0.924 192 N HN 0.683 nan 8.380 nan 0.000 0.540 193 Q N -3.249 116.553 119.800 0.003 0.000 2.481 193 Q HA -0.328 4.012 4.340 -0.000 0.000 0.258 193 Q C 1.052 177.021 176.000 -0.051 0.000 0.961 193 Q CA 0.921 56.726 55.803 0.003 0.000 1.121 193 Q CB -1.780 26.994 28.738 0.060 0.000 1.503 193 Q HN 0.570 nan 8.270 nan 0.000 0.544 194 S N -1.021 114.577 115.700 -0.171 0.000 2.399 194 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 194 S C 0.425 175.009 174.600 -0.027 0.000 1.022 194 S CA 0.941 59.018 58.200 -0.205 0.000 0.983 194 S CB 0.152 63.074 63.200 -0.463 0.000 0.803 194 S HN 0.406 nan 8.310 nan 0.000 0.480 195 Y N 1.701 122.030 120.300 0.049 0.000 2.545 195 Y HA 0.498 5.048 4.550 -0.000 0.000 0.324 195 Y C 0.287 176.186 175.900 -0.002 0.000 1.220 195 Y CA -2.405 55.723 58.100 0.046 0.000 1.290 195 Y CB 0.407 38.914 38.460 0.079 0.000 1.355 195 Y HN 0.259 nan 8.280 nan 0.000 0.516 196 D N -0.993 119.515 120.400 0.180 0.000 2.449 196 D HA 0.506 5.146 4.640 -0.000 0.000 0.250 196 D C 0.659 176.977 176.300 0.030 0.000 1.050 196 D CA -0.503 53.530 54.000 0.056 0.000 1.024 196 D CB 0.806 41.621 40.800 0.024 0.000 1.218 196 D HN 0.510 nan 8.370 nan 0.000 0.566 197 A N 0.073 122.880 122.820 -0.021 0.000 1.933 197 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 197 A C 2.100 179.694 177.584 0.016 0.000 1.175 197 A CA 2.457 54.483 52.037 -0.019 0.000 0.628 197 A CB -1.312 17.655 19.000 -0.054 0.000 0.814 197 A HN 0.690 nan 8.150 nan 0.000 0.444 198 A N -0.350 122.458 122.820 -0.019 0.000 1.930 198 A HA 0.221 4.540 4.320 -0.000 0.000 0.217 198 A C 2.458 180.013 177.584 -0.049 0.000 1.175 198 A CA 1.908 53.932 52.037 -0.022 0.000 0.627 198 A CB -0.839 18.126 19.000 -0.059 0.000 0.815 198 A HN 0.984 nan 8.150 nan 0.000 0.443 199 A N -0.153 122.596 122.820 -0.117 0.000 1.897 199 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 199 A C 2.496 179.801 177.584 -0.465 0.000 1.181 199 A CA 1.760 53.609 52.037 -0.313 0.000 0.620 199 A CB -0.999 17.834 19.000 -0.279 0.000 0.821 199 A HN 0.989 nan 8.150 nan 0.000 0.443 200 A N -0.983 121.680 122.820 -0.262 0.000 1.883 200 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 200 A C 2.039 179.700 177.584 0.128 0.000 1.186 200 A CA 1.713 53.757 52.037 0.012 0.000 0.624 200 A CB -0.821 18.295 19.000 0.193 0.000 0.822 200 A HN 0.693 nan 8.150 nan 0.000 0.444 201 F N 0.876 120.802 119.950 -0.039 0.000 2.250 201 F HA -0.143 4.384 4.527 0.000 0.000 0.301 201 F C 2.011 177.731 175.800 -0.134 0.000 1.077 201 F CA 1.809 59.790 58.000 -0.032 0.000 1.348 201 F CB -0.155 38.810 39.000 -0.059 0.000 1.040 201 F HN 0.164 nan 8.300 nan 0.000 0.509 202 K N -0.920 119.300 120.400 -0.300 0.000 2.228 202 K HA -0.256 4.064 4.320 -0.000 0.000 0.205 202 K C 1.600 177.822 176.600 -0.631 0.000 1.045 202 K CA 1.965 57.861 56.287 -0.651 0.000 0.931 202 K CB -0.578 31.224 32.500 -1.162 0.000 0.727 202 K HN 0.415 nan 8.250 nan 0.000 0.458 203 W N 1.117 122.153 121.300 -0.439 0.000 2.800 203 W HA -0.056 4.604 4.660 -0.000 0.000 0.249 203 W C 2.046 177.996 176.519 -0.949 0.000 1.294 203 W CA 0.315 57.347 57.345 -0.522 0.000 1.402 203 W CB 0.039 29.078 29.460 -0.701 0.000 1.126 203 W HN 0.124 nan 8.180 nan 0.000 0.652 204 E N 1.609 121.435 120.200 -0.623 0.000 2.118 204 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 204 E C 2.174 178.561 176.600 -0.355 0.000 0.992 204 E CA 1.806 57.920 56.400 -0.476 0.000 0.804 204 E CB -0.256 28.906 29.700 -0.897 0.000 0.741 204 E HN 0.408 nan 8.360 nan 0.000 0.458 205 R N -1.061 119.163 120.500 -0.460 0.000 2.189 205 R HA -0.136 4.204 4.340 -0.000 0.000 0.223 205 R C 1.564 177.483 176.300 -0.635 0.000 1.092 205 R CA 1.447 57.267 56.100 -0.467 0.000 0.989 205 R CB -0.633 29.371 30.300 -0.494 0.000 0.876 205 R HN 0.244 nan 8.270 nan 0.000 0.457 206 Y N -0.338 119.658 120.300 -0.505 0.000 2.397 206 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 206 Y C 1.744 177.379 175.900 -0.442 0.000 1.115 206 Y CA 0.390 57.996 58.100 -0.823 0.000 1.208 206 Y CB -0.075 37.593 38.460 -1.321 0.000 1.046 206 Y HN -0.102 nan 8.280 nan 0.000 0.552 207 F N -0.192 119.773 119.950 0.026 0.000 2.171 207 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 207 F C 2.463 178.306 175.800 0.072 0.000 1.090 207 F CA 1.072 59.170 58.000 0.163 0.000 1.293 207 F CB -1.313 37.783 39.000 0.161 0.000 1.013 207 F HN -0.100 nan 8.300 nan 0.000 0.486 208 S N -0.630 115.155 115.700 0.141 0.000 2.382 208 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 208 S C 2.046 176.671 174.600 0.043 0.000 1.027 208 S CA 1.392 59.631 58.200 0.065 0.000 0.991 208 S CB -0.268 62.918 63.200 -0.023 0.000 0.823 208 S HN 0.525 nan 8.310 nan 0.000 0.469 209 E N -0.221 119.957 120.200 -0.036 0.000 2.033 209 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 209 E C -0.168 176.512 176.600 0.133 0.000 0.979 209 E CA 0.318 56.693 56.400 -0.042 0.000 0.802 209 E CB -0.051 29.515 29.700 -0.223 0.000 0.763 209 E HN 0.357 nan 8.360 nan 0.000 0.449 210 W N 1.816 123.214 121.300 0.164 0.000 2.158 210 W HA 0.043 4.703 4.660 -0.000 0.000 0.339 210 W C 1.217 177.804 176.519 0.113 0.000 1.294 210 W CA 0.575 58.010 57.345 0.151 0.000 1.231 210 W CB 0.666 30.252 29.460 0.209 0.000 1.143 210 W HN 0.139 nan 8.180 nan 0.000 0.571 211 T N -1.884 112.853 114.554 0.306 0.000 3.044 211 T HA -0.048 4.302 4.350 -0.000 0.000 0.260 211 T C 0.506 175.271 174.700 0.110 0.000 1.019 211 T CA -0.121 62.083 62.100 0.173 0.000 0.921 211 T CB -0.159 68.783 68.868 0.122 0.000 1.053 211 T HN 0.364 nan 8.240 nan 0.000 0.533 212 N N 1.130 119.882 118.700 0.087 0.000 2.282 212 N HA 0.169 4.909 4.740 -0.000 0.000 0.240 212 N C -0.409 175.066 175.510 -0.059 0.000 1.182 212 N CA -0.589 52.457 53.050 -0.006 0.000 0.874 212 N CB 0.026 38.480 38.487 -0.056 0.000 1.126 212 N HN 0.282 nan 8.380 nan 0.000 0.516 213 I N 1.158 121.720 120.570 -0.014 0.000 2.352 213 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 213 I C 1.607 177.644 176.117 -0.134 0.000 1.036 213 I CA -0.161 61.078 61.300 -0.102 0.000 1.336 213 I CB 0.738 38.698 38.000 -0.066 0.000 1.407 213 I HN 0.191 nan 8.210 nan 0.000 0.497 214 G N 6.691 115.353 108.800 -0.231 0.000 2.395 214 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.214 214 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.214 214 G C -0.071 174.843 174.900 0.023 0.000 1.177 214 G CA 0.414 45.404 45.100 -0.183 0.000 0.794 214 G HN 0.734 nan 8.290 nan 0.000 0.532 215 W N -2.472 118.708 121.300 -0.200 0.000 3.064 215 W HA 0.616 5.277 4.660 0.000 0.000 0.328 215 W C -2.187 174.216 176.519 -0.194 0.000 1.210 215 W CA -1.769 55.459 57.345 -0.195 0.000 1.178 215 W CB 0.376 29.749 29.460 -0.145 0.000 1.416 215 W HN 0.107 nan 8.180 nan 0.000 0.568 216 L N 2.674 124.002 121.223 0.174 0.000 2.264 216 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 216 L C -0.171 176.905 176.870 0.342 0.000 1.044 216 L CA -0.450 54.480 54.840 0.150 0.000 0.807 216 L CB 1.242 43.374 42.059 0.122 0.000 1.192 216 L HN 0.584 nan 8.230 nan 0.000 0.425 217 E N 4.365 124.756 120.200 0.318 0.000 2.134 217 E HA 0.188 4.538 4.350 -0.000 0.000 0.278 217 E C -0.571 176.188 176.600 0.266 0.000 0.959 217 E CA -0.300 56.323 56.400 0.373 0.000 0.783 217 E CB 0.523 30.483 29.700 0.434 0.000 1.095 217 E HN 0.698 nan 8.360 nan 0.000 0.399 218 E N 3.537 123.926 120.200 0.315 0.000 2.183 218 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 218 E C -1.796 174.927 176.600 0.205 0.000 1.364 218 E CA 0.016 56.617 56.400 0.334 0.000 0.700 218 E CB -0.366 29.526 29.700 0.320 0.000 1.106 218 E HN 0.566 nan 8.360 nan 0.000 0.347 219 P HA -0.135 nan 4.420 nan 0.000 0.220 219 P C 0.576 177.884 177.300 0.012 0.000 1.148 219 P CA 1.340 64.501 63.100 0.102 0.000 0.803 219 P CB 0.246 32.037 31.700 0.152 0.000 0.782 220 L N -1.579 119.558 121.223 -0.144 0.000 2.301 220 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 220 L C -2.646 174.169 176.870 -0.091 0.000 1.016 220 L CA -3.219 51.513 54.840 -0.181 0.000 0.821 220 L CB 1.270 43.054 42.059 -0.458 0.000 1.346 220 L HN -0.393 nan 8.230 nan 0.000 0.429 221 P HA 0.073 nan 4.420 nan 0.000 0.271 221 P C -0.353 176.941 177.300 -0.010 0.000 1.233 221 P CA 0.088 63.210 63.100 0.037 0.000 0.789 221 P CB 0.336 32.066 31.700 0.050 0.000 0.951 222 F N -0.644 119.380 119.950 0.123 0.000 2.641 222 F HA 0.089 4.616 4.527 -0.000 0.000 0.302 222 F C 1.526 177.357 175.800 0.051 0.000 1.098 222 F CA 0.417 58.470 58.000 0.088 0.000 1.318 222 F CB -0.238 38.733 39.000 -0.047 0.000 1.035 222 F HN 0.208 nan 8.300 nan 0.000 0.551 223 D N -0.200 120.294 120.400 0.157 0.000 2.219 223 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 223 D C 0.759 177.110 176.300 0.084 0.000 0.970 223 D CA 1.072 55.131 54.000 0.098 0.000 0.851 223 D CB 0.144 40.981 40.800 0.062 0.000 0.943 223 D HN 0.285 nan 8.370 nan 0.000 0.488 224 Q N 0.167 120.022 119.800 0.091 0.000 2.700 224 Q HA 0.199 4.539 4.340 -0.000 0.000 0.249 224 Q C -1.960 174.109 176.000 0.116 0.000 1.033 224 Q CA -1.589 54.259 55.803 0.075 0.000 0.804 224 Q CB 1.824 30.587 28.738 0.042 0.000 1.164 224 Q HN 0.003 nan 8.270 nan 0.000 0.500 225 P HA -0.216 nan 4.420 nan 0.000 0.217 225 P C 1.273 178.656 177.300 0.140 0.000 1.151 225 P CA 1.343 64.535 63.100 0.153 0.000 0.849 225 P CB 0.510 32.269 31.700 0.099 0.000 0.787 226 Q N -0.879 118.974 119.800 0.088 0.000 2.291 226 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 226 Q C 1.513 177.546 176.000 0.055 0.000 0.970 226 Q CA 1.181 57.023 55.803 0.065 0.000 0.876 226 Q CB -0.765 27.997 28.738 0.040 0.000 0.935 226 Q HN 0.385 nan 8.270 nan 0.000 0.455 227 D N -0.582 119.846 120.400 0.046 0.000 2.144 227 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 227 D C 1.721 177.994 176.300 -0.046 0.000 0.978 227 D CA 0.807 54.797 54.000 -0.017 0.000 0.833 227 D CB -0.247 40.521 40.800 -0.054 0.000 0.961 227 D HN 0.284 nan 8.370 nan 0.000 0.470 228 Y N 1.450 121.728 120.300 -0.037 0.000 2.128 228 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 228 Y C 2.508 178.413 175.900 0.007 0.000 1.154 228 Y CA 1.525 59.607 58.100 -0.030 0.000 1.149 228 Y CB -0.333 38.101 38.460 -0.044 0.000 0.976 228 Y HN -0.062 nan 8.280 nan 0.000 0.505 229 A N -0.320 122.599 122.820 0.166 0.000 1.933 229 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 229 A C 2.319 179.945 177.584 0.070 0.000 1.175 229 A CA 1.776 53.877 52.037 0.107 0.000 0.628 229 A CB -0.779 18.271 19.000 0.084 0.000 0.814 229 A HN 0.564 nan 8.150 nan 0.000 0.444 230 M N -1.000 118.626 119.600 0.044 0.000 2.077 230 M HA -0.111 4.368 4.480 -0.000 0.000 0.261 230 M C 2.100 178.414 176.300 0.022 0.000 1.070 230 M CA 2.034 57.346 55.300 0.019 0.000 1.125 230 M CB -0.232 32.365 32.600 -0.005 0.000 1.339 230 M HN 0.379 nan 8.290 nan 0.000 0.409 231 L N 0.872 122.101 121.223 0.010 0.000 2.012 231 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 231 L C 2.571 179.496 176.870 0.092 0.000 1.073 231 L CA 2.099 56.960 54.840 0.036 0.000 0.748 231 L CB -0.938 41.095 42.059 -0.042 0.000 0.891 231 L HN 0.379 nan 8.230 nan 0.000 0.431 232 R N -0.524 120.031 120.500 0.092 0.000 2.117 232 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 232 R C 2.203 178.563 176.300 0.101 0.000 1.143 232 R CA 1.786 57.952 56.100 0.110 0.000 0.968 232 R CB -0.422 29.949 30.300 0.118 0.000 0.863 232 R HN 0.682 nan 8.270 nan 0.000 0.444 233 S N -0.512 115.238 115.700 0.084 0.000 2.555 233 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 233 S C 1.515 176.173 174.600 0.096 0.000 0.978 233 S CA 0.358 58.604 58.200 0.077 0.000 0.934 233 S CB 0.004 63.237 63.200 0.055 0.000 0.766 233 S HN 0.420 nan 8.310 nan 0.000 0.533 234 R N -0.165 120.414 120.500 0.132 0.000 2.335 234 R HA 0.425 4.764 4.340 -0.000 0.000 0.210 234 R C -0.005 176.474 176.300 0.298 0.000 0.892 234 R CA -0.019 56.201 56.100 0.200 0.000 1.048 234 R CB 0.133 30.544 30.300 0.185 0.000 1.067 234 R HN 0.371 nan 8.270 nan 0.000 0.524 235 L N -0.049 121.319 121.223 0.243 0.000 2.375 235 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 235 L C 0.978 177.951 176.870 0.170 0.000 1.058 235 L CA -0.230 54.758 54.840 0.248 0.000 0.803 235 L CB 1.859 44.071 42.059 0.254 0.000 1.212 235 L HN -0.088 nan 8.230 nan 0.000 0.451 236 S N 0.229 116.034 115.700 0.175 0.000 2.575 236 S HA 0.111 4.581 4.470 -0.000 0.000 0.215 236 S C 0.049 174.674 174.600 0.042 0.000 0.966 236 S CA -0.266 58.006 58.200 0.120 0.000 0.911 236 S CB 0.127 63.423 63.200 0.161 0.000 0.780 236 S HN 0.445 nan 8.310 nan 0.000 0.514 237 V N -0.411 119.473 119.914 -0.051 0.000 2.960 237 V HA 0.706 4.826 4.120 -0.000 0.000 0.315 237 V C -2.975 173.087 176.094 -0.054 0.000 1.087 237 V CA -2.867 59.351 62.300 -0.138 0.000 0.982 237 V CB 1.238 32.788 31.823 -0.455 0.000 1.039 237 V HN -0.159 nan 8.190 nan 0.000 0.437 238 P HA 0.295 nan 4.420 nan 0.000 0.270 238 P C -0.680 176.650 177.300 0.050 0.000 1.223 238 P CA -0.065 63.045 63.100 0.016 0.000 0.785 238 P CB 0.860 32.559 31.700 -0.002 0.000 0.923 239 V N 0.849 120.787 119.914 0.040 0.000 2.513 239 V HA 0.681 4.801 4.120 -0.000 0.000 0.299 239 V C 0.342 176.419 176.094 -0.028 0.000 1.035 239 V CA -0.653 61.702 62.300 0.092 0.000 0.889 239 V CB 1.225 33.163 31.823 0.191 0.000 0.988 239 V HN 0.812 nan 8.190 nan 0.000 0.440 240 A N 2.870 125.658 122.820 -0.054 0.000 2.380 240 A HA 1.065 5.385 4.320 -0.000 0.000 0.315 240 A C 0.062 177.661 177.584 0.026 0.000 1.101 240 A CA 0.007 51.894 52.037 -0.250 0.000 0.771 240 A CB 2.028 20.496 19.000 -0.887 0.000 1.287 240 A HN 1.533 nan 8.150 nan 0.000 0.436 241 G N -1.420 107.390 108.800 0.017 0.000 2.342 241 G HA2 0.601 4.561 3.960 -0.000 0.000 0.297 241 G HA3 0.601 4.561 3.960 -0.000 0.000 0.297 241 G C 0.265 175.162 174.900 -0.005 0.000 1.313 241 G CA 0.659 45.851 45.100 0.153 0.000 0.830 241 G HN 2.349 nan 8.290 nan 0.000 0.506 242 G N -0.794 107.878 108.800 -0.212 0.000 2.145 242 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.176 242 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.176 242 G C 0.837 175.614 174.900 -0.204 0.000 1.013 242 G CA 1.295 46.139 45.100 -0.426 0.000 0.689 242 G HN 1.501 nan 8.290 nan 0.000 0.506 243 E N -0.128 119.952 120.200 -0.200 0.000 2.265 243 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 243 E C 1.479 178.087 176.600 0.014 0.000 0.996 243 E CA 1.232 57.504 56.400 -0.212 0.000 0.832 243 E CB -0.349 28.916 29.700 -0.724 0.000 0.756 243 E HN 0.632 nan 8.360 nan 0.000 0.491 244 N N 0.001 118.639 118.700 -0.102 0.000 2.336 244 N HA 0.081 4.821 4.740 -0.000 0.000 0.189 244 N C -0.256 175.140 175.510 -0.190 0.000 1.113 244 N CA -0.356 52.635 53.050 -0.098 0.000 0.858 244 N CB 0.231 38.638 38.487 -0.134 0.000 0.970 244 N HN 0.088 nan 8.380 nan 0.000 0.471 245 M N 0.878 120.296 119.600 -0.305 0.000 2.238 245 M HA 0.086 4.566 4.480 -0.000 0.000 0.347 245 M C 1.130 177.290 176.300 -0.232 0.000 1.173 245 M CA 0.425 55.452 55.300 -0.456 0.000 1.147 245 M CB 0.666 32.624 32.600 -1.070 0.000 1.547 245 M HN -0.012 nan 8.290 nan 0.000 0.455 246 K N 0.901 121.187 120.400 -0.191 0.000 2.418 246 K HA 0.268 4.588 4.320 -0.000 0.000 0.195 246 K C 0.888 177.478 176.600 -0.016 0.000 1.035 246 K CA 0.353 56.601 56.287 -0.066 0.000 1.003 246 K CB 0.416 32.876 32.500 -0.066 0.000 0.793 246 K HN 0.930 nan 8.250 nan 0.000 0.494 247 G N 0.100 108.872 108.800 -0.048 0.000 2.313 247 G HA2 0.045 4.005 3.960 -0.000 0.000 0.296 247 G HA3 0.045 4.005 3.960 -0.000 0.000 0.296 247 G C -2.775 172.190 174.900 0.109 0.000 1.356 247 G CA -0.944 44.191 45.100 0.058 0.000 0.833 247 G HN -0.342 nan 8.290 nan 0.000 0.552 248 P HA -0.079 nan 4.420 nan 0.000 0.216 248 P C 2.241 179.610 177.300 0.116 0.000 1.153 248 P CA 2.655 65.858 63.100 0.173 0.000 0.858 248 P CB 0.108 31.864 31.700 0.095 0.000 0.789 249 A N -0.378 122.471 122.820 0.049 0.000 1.948 249 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 249 A C 2.233 179.803 177.584 -0.023 0.000 1.177 249 A CA 1.829 53.877 52.037 0.017 0.000 0.636 249 A CB -1.330 17.669 19.000 -0.002 0.000 0.815 249 A HN 0.253 nan 8.150 nan 0.000 0.449 250 Q N -2.292 117.453 119.800 -0.091 0.000 2.230 250 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 250 Q C 1.629 177.489 176.000 -0.233 0.000 0.963 250 Q CA 1.284 56.964 55.803 -0.204 0.000 0.866 250 Q CB -0.142 28.397 28.738 -0.332 0.000 0.931 250 Q HN 0.895 nan 8.270 nan 0.000 0.452 251 Y N -0.738 119.475 120.300 -0.144 0.000 2.475 251 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 251 Y C 2.138 177.904 175.900 -0.223 0.000 1.121 251 Y CA 0.096 58.076 58.100 -0.201 0.000 1.257 251 Y CB 0.417 38.754 38.460 -0.206 0.000 1.026 251 Y HN -0.086 nan 8.280 nan 0.000 0.555 252 V N 1.524 121.443 119.914 0.008 0.000 2.261 252 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 252 V C -0.377 175.681 176.094 -0.060 0.000 1.047 252 V CA 1.957 64.243 62.300 -0.022 0.000 1.015 252 V CB -1.708 30.175 31.823 0.100 0.000 0.642 252 V HN 0.269 nan 8.190 nan 0.000 0.446 253 P HA -0.176 nan 4.420 nan 0.000 0.216 253 P C 1.898 179.173 177.300 -0.041 0.000 1.153 253 P CA 1.621 64.712 63.100 -0.014 0.000 0.858 253 P CB -0.120 31.574 31.700 -0.010 0.000 0.789 254 L N -1.371 119.810 121.223 -0.070 0.000 2.042 254 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 254 L C 2.822 179.613 176.870 -0.132 0.000 1.076 254 L CA 1.402 56.201 54.840 -0.069 0.000 0.749 254 L CB -1.041 40.980 42.059 -0.063 0.000 0.893 254 L HN -0.085 nan 8.230 nan 0.000 0.432 255 L N -1.427 119.614 121.223 -0.303 0.000 2.131 255 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 255 L C 2.700 179.381 176.870 -0.315 0.000 1.087 255 L CA 0.594 55.096 54.840 -0.564 0.000 0.767 255 L CB -0.391 40.808 42.059 -1.434 0.000 0.917 255 L HN 0.144 nan 8.230 nan 0.000 0.441 256 S N -0.280 115.348 115.700 -0.119 0.000 2.383 256 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 256 S C 1.695 176.352 174.600 0.094 0.000 1.030 256 S CA 1.321 59.619 58.200 0.164 0.000 1.002 256 S CB -0.182 63.113 63.200 0.158 0.000 0.829 256 S HN 0.473 nan 8.310 nan 0.000 0.467 257 Q N 0.035 119.857 119.800 0.036 0.000 2.280 257 Q HA 0.253 4.593 4.340 -0.000 0.000 0.202 257 Q C -0.448 175.579 176.000 0.044 0.000 0.903 257 Q CA -0.192 55.637 55.803 0.044 0.000 0.948 257 Q CB 0.161 28.924 28.738 0.041 0.000 1.058 257 Q HN 0.336 nan 8.270 nan 0.000 0.493 258 R N -1.335 119.185 120.500 0.032 0.000 3.333 258 R HA -0.229 4.111 4.340 -0.000 0.000 0.256 258 R C 0.271 176.599 176.300 0.046 0.000 1.010 258 R CA 0.296 56.417 56.100 0.036 0.000 0.680 258 R CB -2.892 27.442 30.300 0.057 0.000 1.102 258 R HN 0.375 nan 8.270 nan 0.000 0.440 259 C N -0.274 119.046 119.300 0.033 0.000 2.485 259 C HA 0.174 4.634 4.460 -0.000 0.000 0.277 259 C C 1.067 176.114 174.990 0.095 0.000 1.376 259 C CA 0.357 59.429 59.018 0.089 0.000 1.759 259 C CB -0.204 27.569 27.740 0.054 0.000 1.970 259 C HN 0.421 nan 8.230 nan 0.000 0.509 260 L N 0.310 121.540 121.223 0.012 0.000 2.455 260 L HA 0.324 4.664 4.340 -0.000 0.000 0.264 260 L C 0.009 176.837 176.870 -0.070 0.000 0.968 260 L CA -0.360 54.466 54.840 -0.024 0.000 0.827 260 L CB 1.718 43.730 42.059 -0.079 0.000 1.317 260 L HN 0.013 nan 8.230 nan 0.000 0.407 261 D N 2.110 122.458 120.400 -0.087 0.000 2.149 261 D HA 0.111 4.751 4.640 -0.000 0.000 0.201 261 D C 0.254 176.401 176.300 -0.255 0.000 0.972 261 D CA 1.625 55.537 54.000 -0.147 0.000 0.835 261 D CB 0.796 41.515 40.800 -0.135 0.000 0.966 261 D HN 0.269 nan 8.370 nan 0.000 0.476 262 I N 1.264 121.643 120.570 -0.319 0.000 2.534 262 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 262 I C -0.184 175.716 176.117 -0.361 0.000 1.077 262 I CA -0.893 60.144 61.300 -0.438 0.000 1.051 262 I CB 2.443 39.991 38.000 -0.754 0.000 1.234 262 I HN -0.172 nan 8.210 nan 0.000 0.425 263 I N 2.619 122.980 120.570 -0.348 0.000 2.566 263 I HA 0.520 4.690 4.170 -0.000 0.000 0.303 263 I C -0.504 175.458 176.117 -0.258 0.000 0.983 263 I CA -0.219 60.891 61.300 -0.317 0.000 1.235 263 I CB 1.184 38.827 38.000 -0.594 0.000 1.386 263 I HN 0.595 nan 8.210 nan 0.000 0.494 264 Q N 4.795 124.538 119.800 -0.096 0.000 3.075 264 Q HA 0.390 4.730 4.340 -0.000 0.000 0.318 264 Q C -2.529 173.553 176.000 0.137 0.000 0.907 264 Q CA -1.804 54.030 55.803 0.051 0.000 0.882 264 Q CB 1.043 29.897 28.738 0.193 0.000 1.386 264 Q HN 0.534 nan 8.270 nan 0.000 0.408 265 P HA 0.032 nan 4.420 nan 0.000 0.272 265 P C -0.637 176.879 177.300 0.361 0.000 1.230 265 P CA 0.007 63.231 63.100 0.206 0.000 0.788 265 P CB 1.115 32.798 31.700 -0.029 0.000 0.949 266 D N 0.647 121.249 120.400 0.335 0.000 2.629 266 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 266 D C 1.246 177.666 176.300 0.201 0.000 1.126 266 D CA -0.789 53.333 54.000 0.202 0.000 0.852 266 D CB 2.073 42.749 40.800 -0.207 0.000 1.335 266 D HN -0.107 nan 8.370 nan 0.000 0.518 267 V N 4.062 123.956 119.914 -0.033 0.000 2.324 267 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 267 V C 2.272 178.369 176.094 0.005 0.000 1.060 267 V CA 1.690 63.878 62.300 -0.187 0.000 1.042 267 V CB -0.396 31.165 31.823 -0.437 0.000 0.650 267 V HN 0.697 nan 8.190 nan 0.000 0.450 268 M N -1.560 118.041 119.600 0.002 0.000 2.618 268 M HA 0.043 4.523 4.480 -0.000 0.000 0.240 268 M C 1.537 178.012 176.300 0.292 0.000 1.123 268 M CA 0.936 56.298 55.300 0.103 0.000 1.060 268 M CB -0.185 32.464 32.600 0.082 0.000 1.535 268 M HN 0.514 nan 8.290 nan 0.000 0.507 269 H N -1.228 117.897 119.070 0.091 0.000 2.750 269 H HA 0.168 4.724 4.556 -0.000 0.000 0.263 269 H C 0.782 176.152 175.328 0.071 0.000 0.964 269 H CA -0.380 55.713 56.048 0.074 0.000 1.205 269 H CB 0.937 30.735 29.762 0.059 0.000 1.454 269 H HN 0.203 nan 8.280 nan 0.000 0.503 270 V N -0.622 119.432 119.914 0.233 0.000 3.211 270 V HA 0.231 4.351 4.120 -0.000 0.000 0.319 270 V C 0.358 176.531 176.094 0.132 0.000 1.096 270 V CA -1.149 61.255 62.300 0.174 0.000 1.029 270 V CB 1.571 33.533 31.823 0.232 0.000 1.137 270 V HN 0.175 nan 8.190 nan 0.000 0.453 271 N N 2.355 121.115 118.700 0.099 0.000 2.971 271 N HA 0.382 5.122 4.740 -0.000 0.000 0.294 271 N C 0.577 176.136 175.510 0.080 0.000 1.210 271 N CA 1.080 54.174 53.050 0.074 0.000 1.157 271 N CB -0.062 38.451 38.487 0.044 0.000 1.450 271 N HN 1.427 nan 8.380 nan 0.000 0.527 272 G N 0.626 109.478 108.800 0.087 0.000 2.758 272 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.686 272 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.686 272 G C 0.697 175.654 174.900 0.095 0.000 1.389 272 G CA -0.619 44.524 45.100 0.072 0.000 0.845 272 G HN 0.304 nan 8.290 nan 0.000 0.572 273 I N 0.561 121.172 120.570 0.069 0.000 2.394 273 I HA -0.015 4.155 4.170 -0.000 0.000 0.251 273 I C 2.192 178.378 176.117 0.116 0.000 1.136 273 I CA 2.272 63.638 61.300 0.109 0.000 1.425 273 I CB -0.395 37.688 38.000 0.139 0.000 1.079 273 I HN 0.578 nan 8.210 nan 0.000 0.425 274 D N 0.462 120.907 120.400 0.075 0.000 2.097 274 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 274 D C 1.975 178.291 176.300 0.026 0.000 0.989 274 D CA 1.344 55.350 54.000 0.010 0.000 0.827 274 D CB -0.239 40.581 40.800 0.034 0.000 0.966 274 D HN 0.508 nan 8.370 nan 0.000 0.456 275 E N 0.031 120.272 120.200 0.068 0.000 2.153 275 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 275 E C 2.013 178.667 176.600 0.089 0.000 0.988 275 E CA 0.317 56.758 56.400 0.070 0.000 0.811 275 E CB -0.243 29.504 29.700 0.077 0.000 0.746 275 E HN 0.277 nan 8.360 nan 0.000 0.466 276 F N 2.188 122.136 119.950 -0.004 0.000 2.102 276 F HA -0.184 4.343 4.527 0.000 0.000 0.298 276 F C 2.325 178.096 175.800 -0.048 0.000 1.105 276 F CA 1.555 59.555 58.000 -0.000 0.000 1.239 276 F CB 0.016 39.028 39.000 0.019 0.000 0.991 276 F HN -0.199 nan 8.300 nan 0.000 0.474 277 R N 0.229 120.773 120.500 0.074 0.000 2.105 277 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 277 R C 1.791 177.992 176.300 -0.165 0.000 1.135 277 R CA 1.578 57.614 56.100 -0.108 0.000 0.967 277 R CB -0.685 29.475 30.300 -0.232 0.000 0.861 277 R HN 0.344 nan 8.270 nan 0.000 0.442 278 D N 0.281 120.621 120.400 -0.101 0.000 2.144 278 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 278 D C 1.922 178.155 176.300 -0.112 0.000 0.984 278 D CA 0.936 54.900 54.000 -0.062 0.000 0.834 278 D CB -0.372 40.425 40.800 -0.004 0.000 0.955 278 D HN 0.222 nan 8.370 nan 0.000 0.465 279 C N 0.526 119.714 119.300 -0.188 0.000 2.413 279 C HA -0.095 4.365 4.460 -0.000 0.000 0.276 279 C C 2.879 177.624 174.990 -0.408 0.000 1.236 279 C CA 0.213 59.051 59.018 -0.299 0.000 1.735 279 C CB -1.098 26.431 27.740 -0.352 0.000 2.031 279 C HN 0.365 nan 8.230 nan 0.000 0.474 280 L N 0.275 121.222 121.223 -0.460 0.000 1.971 280 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 280 L C 2.890 179.593 176.870 -0.280 0.000 1.072 280 L CA 1.561 56.176 54.840 -0.374 0.000 0.758 280 L CB -1.040 40.825 42.059 -0.324 0.000 0.889 280 L HN 0.363 nan 8.230 nan 0.000 0.433 281 Q N -0.201 119.451 119.800 -0.246 0.000 2.124 281 Q HA -0.195 4.144 4.340 -0.000 0.000 0.202 281 Q C 2.250 178.056 176.000 -0.324 0.000 0.977 281 Q CA 1.322 56.923 55.803 -0.338 0.000 0.850 281 Q CB -0.551 28.051 28.738 -0.226 0.000 0.901 281 Q HN 0.382 nan 8.270 nan 0.000 0.429 282 L N 0.885 122.065 121.223 -0.072 0.000 2.013 282 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 282 L C 2.172 179.114 176.870 0.120 0.000 1.073 282 L CA 2.337 57.255 54.840 0.129 0.000 0.753 282 L CB -0.952 41.151 42.059 0.072 0.000 0.890 282 L HN 0.138 nan 8.230 nan 0.000 0.432 283 A N -0.590 122.172 122.820 -0.096 0.000 1.883 283 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 283 A C 2.366 179.927 177.584 -0.039 0.000 1.186 283 A CA 1.752 53.724 52.037 -0.109 0.000 0.624 283 A CB -0.583 18.268 19.000 -0.249 0.000 0.822 283 A HN 0.465 nan 8.150 nan 0.000 0.444 284 R N -1.376 119.026 120.500 -0.163 0.000 2.081 284 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 284 R C 1.933 178.171 176.300 -0.103 0.000 1.131 284 R CA 1.570 57.560 56.100 -0.184 0.000 0.960 284 R CB -0.911 29.170 30.300 -0.364 0.000 0.856 284 R HN 0.700 nan 8.270 nan 0.000 0.436 285 Y N -0.582 119.735 120.300 0.030 0.000 2.293 285 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 285 Y C 2.059 177.919 175.900 -0.068 0.000 1.137 285 Y CA 0.491 58.576 58.100 -0.026 0.000 1.202 285 Y CB -0.708 37.717 38.460 -0.059 0.000 0.990 285 Y HN -0.049 nan 8.280 nan 0.000 0.537 286 F N -0.559 119.453 119.950 0.103 0.000 2.661 286 F HA 0.175 4.702 4.527 -0.000 0.000 0.298 286 F C 1.953 177.767 175.800 0.023 0.000 1.137 286 F CA 1.084 59.111 58.000 0.045 0.000 1.454 286 F CB -0.219 38.785 39.000 0.006 0.000 1.103 286 F HN 0.143 nan 8.300 nan 0.000 0.577 287 G N 0.876 109.779 108.800 0.171 0.000 2.149 287 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.235 287 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.235 287 G C -0.087 174.864 174.900 0.085 0.000 1.018 287 G CA 0.157 45.328 45.100 0.118 0.000 0.728 287 G HN 0.561 nan 8.290 nan 0.000 0.508 288 V N -3.583 116.358 119.914 0.045 0.000 2.960 288 V HA 0.908 5.028 4.120 -0.000 0.000 0.315 288 V C 0.487 176.486 176.094 -0.157 0.000 1.087 288 V CA -1.716 60.543 62.300 -0.068 0.000 0.982 288 V CB 1.622 33.384 31.823 -0.101 0.000 1.039 288 V HN 0.353 nan 8.190 nan 0.000 0.437 289 R N 1.239 121.571 120.500 -0.281 0.000 2.546 289 R HA 0.841 5.181 4.340 -0.000 0.000 0.266 289 R C -0.369 175.726 176.300 -0.341 0.000 1.086 289 R CA -0.040 55.837 56.100 -0.371 0.000 1.160 289 R CB 1.627 31.566 30.300 -0.602 0.000 1.138 289 R HN 1.146 nan 8.270 nan 0.000 0.567 290 A N 0.571 123.207 122.820 -0.306 0.000 2.402 290 A HA 0.408 4.728 4.320 -0.000 0.000 0.291 290 A C -1.165 176.306 177.584 -0.187 0.000 1.051 290 A CA -0.475 51.394 52.037 -0.281 0.000 0.716 290 A CB 1.818 20.649 19.000 -0.281 0.000 1.223 290 A HN 0.484 nan 8.150 nan 0.000 0.425 291 S N 2.204 117.812 115.700 -0.152 0.000 2.756 291 S HA 0.648 5.118 4.470 -0.000 0.000 0.303 291 S C 0.074 174.738 174.600 0.106 0.000 1.135 291 S CA 0.159 58.366 58.200 0.012 0.000 1.066 291 S CB 0.797 64.011 63.200 0.024 0.000 1.008 291 S HN 2.068 nan 8.310 nan 0.000 0.482 292 A N 4.708 127.633 122.820 0.174 0.000 2.531 292 A HA 0.281 4.601 4.320 -0.000 0.000 0.236 292 A C 0.228 177.956 177.584 0.240 0.000 1.062 292 A CA 0.133 52.335 52.037 0.275 0.000 0.760 292 A CB -0.007 19.227 19.000 0.390 0.000 0.995 292 A HN 0.940 nan 8.150 nan 0.000 0.501 293 H N 0.919 120.087 119.070 0.165 0.000 2.487 293 H HA 0.551 5.107 4.556 0.000 0.000 0.333 293 H C -0.050 175.295 175.328 0.028 0.000 1.114 293 H CA 0.676 56.796 56.048 0.119 0.000 1.310 293 H CB 1.575 31.400 29.762 0.105 0.000 1.462 293 H HN 0.765 nan 8.280 nan 0.000 0.516 294 A N 5.295 128.067 122.820 -0.080 0.000 3.346 294 A HA -0.012 4.308 4.320 -0.000 0.000 0.222 294 A C 0.078 177.594 177.584 -0.113 0.000 1.138 294 A CA -0.550 51.425 52.037 -0.103 0.000 1.074 294 A CB -1.030 17.860 19.000 -0.184 0.000 1.347 294 A HN 0.851 nan 8.150 nan 0.000 0.751 295 Y N 0.819 121.058 120.300 -0.102 0.000 2.145 295 Y HA -0.055 4.494 4.550 -0.000 0.000 0.286 295 Y C 0.389 176.239 175.900 -0.084 0.000 1.145 295 Y CA 1.679 59.732 58.100 -0.079 0.000 1.148 295 Y CB 0.216 38.710 38.460 0.057 0.000 0.981 295 Y HN 0.407 nan 8.280 nan 0.000 0.507 296 D N -0.074 120.149 120.400 -0.296 0.000 2.268 296 D HA 0.497 5.137 4.640 -0.000 0.000 0.249 296 D C -0.433 175.736 176.300 -0.218 0.000 1.008 296 D CA 0.982 54.781 54.000 -0.335 0.000 0.939 296 D CB 1.547 42.243 40.800 -0.175 0.000 1.170 296 D HN 0.526 nan 8.370 nan 0.000 0.468 297 G N -0.600 108.075 108.800 -0.207 0.000 2.653 297 G HA2 0.198 4.158 3.960 -0.000 0.000 0.656 297 G HA3 0.198 4.158 3.960 -0.000 0.000 0.656 297 G C -0.198 174.559 174.900 -0.237 0.000 1.419 297 G CA 0.173 45.161 45.100 -0.186 0.000 0.862 297 G HN 0.420 nan 8.290 nan 0.000 0.639 298 S N 0.484 116.077 115.700 -0.180 0.000 4.736 298 S HA 0.214 4.684 4.470 -0.000 0.000 0.170 298 S C 1.955 176.474 174.600 -0.134 0.000 1.074 298 S CA 1.164 59.250 58.200 -0.190 0.000 1.250 298 S CB -0.683 62.434 63.200 -0.137 0.000 1.772 298 S HN 1.593 nan 8.310 nan 0.000 0.633 299 L N 3.155 124.333 121.223 -0.075 0.000 2.013 299 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 299 L C 2.261 179.187 176.870 0.094 0.000 1.073 299 L CA 3.164 58.008 54.840 0.007 0.000 0.753 299 L CB -1.082 41.013 42.059 0.060 0.000 0.890 299 L HN 0.598 nan 8.230 nan 0.000 0.432 300 S N -1.134 114.586 115.700 0.033 0.000 2.489 300 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 300 S C 2.142 176.709 174.600 -0.055 0.000 0.995 300 S CA 0.673 58.891 58.200 0.031 0.000 0.934 300 S CB -0.635 62.532 63.200 -0.055 0.000 0.771 300 S HN 0.618 nan 8.310 nan 0.000 0.522 301 R N 0.325 120.748 120.500 -0.129 0.000 2.115 301 R HA 0.093 4.433 4.340 -0.000 0.000 0.226 301 R C 2.192 178.387 176.300 -0.176 0.000 1.100 301 R CA 0.873 56.862 56.100 -0.185 0.000 0.980 301 R CB -0.416 29.698 30.300 -0.310 0.000 0.875 301 R HN 0.428 nan 8.270 nan 0.000 0.445 302 L N 0.435 121.527 121.223 -0.218 0.000 2.042 302 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 302 L C 1.559 177.997 176.870 -0.720 0.000 1.076 302 L CA 1.782 56.335 54.840 -0.479 0.000 0.749 302 L CB -0.687 41.071 42.059 -0.502 0.000 0.893 302 L HN 0.174 nan 8.230 nan 0.000 0.432 303 Y N -0.419 119.672 120.300 -0.349 0.000 2.181 303 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 303 Y C 2.540 178.422 175.900 -0.031 0.000 1.146 303 Y CA 1.556 59.610 58.100 -0.078 0.000 1.164 303 Y CB -0.842 37.642 38.460 0.039 0.000 0.982 303 Y HN 0.314 nan 8.280 nan 0.000 0.515 304 A N -0.139 122.647 122.820 -0.057 0.000 1.972 304 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 304 A C 2.195 179.868 177.584 0.148 0.000 1.169 304 A CA 1.413 53.431 52.037 -0.031 0.000 0.635 304 A CB -0.998 17.958 19.000 -0.073 0.000 0.810 304 A HN 0.489 nan 8.150 nan 0.000 0.446 305 L N -1.742 119.496 121.223 0.026 0.000 2.027 305 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 305 L C 2.454 179.449 176.870 0.209 0.000 1.074 305 L CA 1.114 55.990 54.840 0.061 0.000 0.745 305 L CB -0.561 41.457 42.059 -0.069 0.000 0.898 305 L HN 0.333 nan 8.230 nan 0.000 0.433 306 F N 0.263 120.315 119.950 0.170 0.000 2.102 306 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 306 F C 2.654 178.737 175.800 0.471 0.000 1.105 306 F CA 0.910 59.047 58.000 0.229 0.000 1.239 306 F CB -1.446 37.604 39.000 0.085 0.000 0.991 306 F HN 0.030 nan 8.300 nan 0.000 0.474 307 A N -0.619 122.665 122.820 0.774 0.000 1.908 307 A HA -0.273 4.046 4.320 -0.000 0.000 0.218 307 A C 2.153 179.969 177.584 0.386 0.000 1.181 307 A CA 1.910 54.284 52.037 0.561 0.000 0.627 307 A CB -0.908 18.411 19.000 0.531 0.000 0.818 307 A HN 0.368 nan 8.150 nan 0.000 0.445 308 Q N -0.499 119.507 119.800 0.342 0.000 2.119 308 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 308 Q C 2.050 178.194 176.000 0.240 0.000 0.972 308 Q CA 1.792 57.741 55.803 0.244 0.000 0.847 308 Q CB -0.530 28.332 28.738 0.207 0.000 0.903 308 Q HN 0.601 nan 8.270 nan 0.000 0.433 309 A N -1.254 121.737 122.820 0.286 0.000 2.015 309 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 309 A C 1.932 179.720 177.584 0.340 0.000 1.163 309 A CA 1.255 53.457 52.037 0.275 0.000 0.646 309 A CB -0.544 18.616 19.000 0.266 0.000 0.806 309 A HN 0.517 nan 8.150 nan 0.000 0.448 310 C N -0.716 118.817 119.300 0.390 0.000 2.673 310 C HA 0.430 4.890 4.460 -0.000 0.000 0.274 310 C C 0.475 175.753 174.990 0.480 0.000 1.276 310 C CA -0.566 58.725 59.018 0.455 0.000 1.701 310 C CB -1.938 26.084 27.740 0.469 0.000 1.836 310 C HN 0.508 nan 8.230 nan 0.000 0.596 311 L N 2.098 123.486 121.223 0.275 0.000 2.289 311 L HA 0.498 4.838 4.340 -0.000 0.000 0.285 311 L C -2.430 174.207 176.870 -0.389 0.000 1.049 311 L CA -2.031 52.821 54.840 0.019 0.000 0.804 311 L CB 0.553 42.626 42.059 0.024 0.000 1.195 311 L HN -0.125 nan 8.230 nan 0.000 0.428 312 P HA 0.099 nan 4.420 nan 0.000 0.269 312 P C -2.603 174.460 177.300 -0.396 0.000 1.217 312 P CA -0.711 61.816 63.100 -0.955 0.000 0.783 312 P CB -0.324 31.093 31.700 -0.471 0.000 0.898 313 P HA -0.068 nan 4.420 nan 0.000 0.269 313 P C 0.532 177.809 177.300 -0.037 0.000 1.209 313 P CA 0.069 63.127 63.100 -0.069 0.000 0.776 313 P CB 0.431 32.044 31.700 -0.145 0.000 0.876 314 W N 2.495 123.786 121.300 -0.014 0.000 3.139 314 W HA 0.150 4.810 4.660 -0.000 0.000 0.260 314 W C -0.429 176.090 176.519 0.001 0.000 1.312 314 W CA 0.009 57.338 57.345 -0.027 0.000 1.606 314 W CB -0.698 28.744 29.460 -0.028 0.000 1.118 314 W HN 0.383 nan 8.180 nan 0.000 0.675 315 S N 0.181 115.501 115.700 -0.633 0.000 2.638 315 S HA 0.405 4.875 4.470 -0.000 0.000 0.274 315 S C -0.032 174.314 174.600 -0.423 0.000 1.157 315 S CA -0.860 56.943 58.200 -0.662 0.000 0.826 315 S CB 2.169 64.542 63.200 -1.378 0.000 1.139 315 S HN 0.021 nan 8.310 nan 0.000 0.474 316 K N 0.154 120.374 120.400 -0.300 0.000 2.417 316 K HA 0.307 4.626 4.320 -0.000 0.000 0.196 316 K C -0.133 176.353 176.600 -0.190 0.000 1.023 316 K CA 0.094 56.254 56.287 -0.211 0.000 1.122 316 K CB -0.152 32.271 32.500 -0.129 0.000 0.850 316 K HN 0.528 nan 8.250 nan 0.000 0.521 317 M N 2.370 121.834 119.600 -0.226 0.000 2.220 317 M HA 0.020 4.500 4.480 -0.000 0.000 0.343 317 M C 1.361 177.639 176.300 -0.035 0.000 1.470 317 M CA 0.129 55.353 55.300 -0.126 0.000 1.161 317 M CB 0.759 33.276 32.600 -0.139 0.000 1.737 317 M HN 0.078 nan 8.290 nan 0.000 0.464 318 K N 2.713 123.098 120.400 -0.026 0.000 2.127 318 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 318 K C 0.559 177.263 176.600 0.173 0.000 1.047 318 K CA 2.222 58.520 56.287 0.019 0.000 0.927 318 K CB -0.276 32.221 32.500 -0.005 0.000 0.716 318 K HN 0.726 nan 8.250 nan 0.000 0.450 319 N N 0.036 118.802 118.700 0.110 0.000 2.234 319 N HA 0.048 4.788 4.740 -0.000 0.000 0.227 319 N C -0.994 174.526 175.510 0.017 0.000 1.151 319 N CA -0.238 52.858 53.050 0.075 0.000 0.865 319 N CB 0.697 39.208 38.487 0.040 0.000 1.066 319 N HN 0.157 nan 8.380 nan 0.000 0.515 320 D N 0.430 120.843 120.400 0.020 0.000 2.735 320 D HA 0.071 4.711 4.640 -0.000 0.000 0.291 320 D C -0.284 175.926 176.300 -0.151 0.000 1.205 320 D CA -0.351 53.640 54.000 -0.015 0.000 0.777 320 D CB -0.202 40.639 40.800 0.069 0.000 1.234 320 D HN 0.440 nan 8.370 nan 0.000 0.520 321 H N 0.900 119.868 119.070 -0.169 0.000 3.182 321 H HA 0.331 4.887 4.556 -0.000 0.000 0.254 321 H C -0.637 174.613 175.328 -0.130 0.000 1.197 321 H CA -0.434 55.316 56.048 -0.497 0.000 1.061 321 H CB 0.479 29.997 29.762 -0.406 0.000 1.722 321 H HN 0.141 nan 8.280 nan 0.000 0.662 322 I N 2.178 122.782 120.570 0.057 0.000 2.607 322 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 322 I C -1.067 175.225 176.117 0.292 0.000 1.129 322 I CA -0.722 60.717 61.300 0.230 0.000 1.042 322 I CB 2.624 40.652 38.000 0.048 0.000 1.242 322 I HN 0.044 nan 8.210 nan 0.000 0.421 323 E N 7.853 128.211 120.200 0.262 0.000 2.390 323 E HA 0.358 4.708 4.350 -0.000 0.000 0.261 323 E C -2.318 174.393 176.600 0.186 0.000 1.076 323 E CA -1.153 55.345 56.400 0.163 0.000 0.905 323 E CB 0.034 29.742 29.700 0.013 0.000 0.984 323 E HN 0.364 nan 8.360 nan 0.000 0.427 324 P HA 0.191 nan 4.420 nan 0.000 0.276 324 P C -0.507 176.961 177.300 0.280 0.000 1.261 324 P CA -0.196 63.070 63.100 0.277 0.000 0.800 324 P CB 0.903 32.841 31.700 0.396 0.000 1.066 325 I N -0.188 120.481 120.570 0.164 0.000 2.607 325 I HA 0.234 4.404 4.170 -0.000 0.000 0.305 325 I C 0.963 176.912 176.117 -0.279 0.000 0.995 325 I CA -1.071 60.270 61.300 0.068 0.000 1.148 325 I CB 1.509 39.577 38.000 0.113 0.000 1.323 325 I HN 0.396 nan 8.210 nan 0.000 0.461 326 E N 5.285 125.214 120.200 -0.452 0.000 2.366 326 E HA -0.048 4.301 4.350 -0.000 0.000 0.266 326 E C -1.403 174.960 176.600 -0.395 0.000 1.015 326 E CA -0.185 55.689 56.400 -0.877 0.000 0.906 326 E CB 0.709 30.120 29.700 -0.481 0.000 0.979 326 E HN 0.428 nan 8.360 nan 0.000 0.443 327 W N 6.459 127.423 121.300 -0.560 0.000 2.363 327 W HA 0.158 4.818 4.660 -0.000 0.000 0.314 327 W C -0.828 175.492 176.519 -0.332 0.000 0.994 327 W CA -0.976 56.184 57.345 -0.309 0.000 1.449 327 W CB 0.866 30.240 29.460 -0.143 0.000 1.248 327 W HN 0.602 nan 8.180 nan 0.000 0.409 328 D N 3.128 123.273 120.400 -0.426 0.000 2.434 328 D HA 0.016 4.656 4.640 -0.000 0.000 0.252 328 D C 0.861 176.974 176.300 -0.312 0.000 1.185 328 D CA 0.436 54.233 54.000 -0.338 0.000 0.886 328 D CB 1.319 41.930 40.800 -0.315 0.000 1.148 328 D HN 0.204 nan 8.370 nan 0.000 0.483 329 V N 1.311 120.992 119.914 -0.389 0.000 3.427 329 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 329 V C 0.698 176.595 176.094 -0.328 0.000 1.412 329 V CA -0.490 61.602 62.300 -0.347 0.000 1.086 329 V CB -0.409 31.071 31.823 -0.570 0.000 0.964 329 V HN 0.378 nan 8.190 nan 0.000 0.439 330 M N 1.314 120.695 119.600 -0.366 0.000 2.202 330 M HA 0.309 4.789 4.480 -0.000 0.000 0.316 330 M C 0.538 176.742 176.300 -0.161 0.000 1.138 330 M CA -0.159 54.913 55.300 -0.380 0.000 1.151 330 M CB 0.078 32.185 32.600 -0.822 0.000 1.422 330 M HN 0.498 nan 8.290 nan 0.000 0.471 331 E N 2.435 122.635 120.200 -0.001 0.000 2.752 331 E HA -0.121 4.229 4.350 -0.000 0.000 0.241 331 E C -1.024 175.593 176.600 0.028 0.000 1.016 331 E CA 0.465 56.906 56.400 0.069 0.000 0.952 331 E CB 0.059 29.877 29.700 0.196 0.000 0.921 331 E HN 0.523 nan 8.360 nan 0.000 0.515 332 N N 5.839 124.446 118.700 -0.155 0.000 2.655 332 N HA 0.167 4.907 4.740 -0.000 0.000 0.277 332 N C -2.388 172.839 175.510 -0.471 0.000 1.177 332 N CA -1.568 51.300 53.050 -0.303 0.000 0.882 332 N CB 1.690 40.051 38.487 -0.210 0.000 1.481 332 N HN 0.180 nan 8.380 nan 0.000 0.547 333 P HA -0.002 nan 4.420 nan 0.000 0.223 333 P C 0.940 177.853 177.300 -0.644 0.000 1.151 333 P CA 0.760 63.361 63.100 -0.833 0.000 0.787 333 P CB 0.007 30.860 31.700 -1.411 0.000 0.788 334 F N 0.073 119.801 119.950 -0.370 0.000 2.641 334 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 334 F C 2.477 178.145 175.800 -0.220 0.000 1.146 334 F CA 0.730 58.572 58.000 -0.264 0.000 1.464 334 F CB -2.056 36.803 39.000 -0.235 0.000 1.101 334 F HN -0.019 nan 8.300 nan 0.000 0.585 335 T N -0.985 113.499 114.554 -0.116 0.000 2.962 335 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 335 T C 1.329 175.988 174.700 -0.069 0.000 1.088 335 T CA 1.434 63.454 62.100 -0.133 0.000 1.127 335 T CB -0.314 68.467 68.868 -0.145 0.000 0.883 335 T HN 0.106 nan 8.240 nan 0.000 0.493 336 D N 0.394 120.759 120.400 -0.057 0.000 2.342 336 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 336 D C 1.744 178.026 176.300 -0.031 0.000 1.101 336 D CA -0.030 53.952 54.000 -0.031 0.000 0.837 336 D CB 0.166 40.948 40.800 -0.029 0.000 0.938 336 D HN 0.404 nan 8.370 nan 0.000 0.508 337 L N -0.160 121.045 121.223 -0.029 0.000 2.083 337 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 337 L C 0.934 177.734 176.870 -0.117 0.000 1.083 337 L CA 0.933 55.731 54.840 -0.069 0.000 0.752 337 L CB 0.131 42.142 42.059 -0.079 0.000 0.899 337 L HN -0.148 nan 8.230 nan 0.000 0.433 338 V N -0.693 119.165 119.914 -0.093 0.000 2.435 338 V HA 0.191 4.311 4.120 -0.000 0.000 0.290 338 V C -0.006 176.062 176.094 -0.042 0.000 1.030 338 V CA -0.463 61.783 62.300 -0.090 0.000 0.881 338 V CB 1.852 33.617 31.823 -0.096 0.000 0.983 338 V HN 0.009 nan 8.190 nan 0.000 0.445 339 S N 6.246 121.923 115.700 -0.037 0.000 2.642 339 S HA 0.602 5.072 4.470 -0.000 0.000 0.309 339 S C -0.617 173.991 174.600 0.014 0.000 1.125 339 S CA -0.188 58.006 58.200 -0.011 0.000 1.055 339 S CB -0.245 62.940 63.200 -0.025 0.000 1.157 339 S HN 0.478 nan 8.310 nan 0.000 0.513 340 L N 3.591 124.850 121.223 0.059 0.000 2.676 340 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 340 L C -1.726 175.261 176.870 0.195 0.000 0.932 340 L CA -0.007 54.890 54.840 0.096 0.000 0.932 340 L CB 1.611 43.730 42.059 0.099 0.000 1.355 340 L HN 0.348 nan 8.230 nan 0.000 0.421 341 Q N 4.843 124.672 119.800 0.049 0.000 2.379 341 Q HA 0.630 4.970 4.340 -0.000 0.000 0.278 341 Q C -2.701 173.095 176.000 -0.340 0.000 1.068 341 Q CA -1.557 54.195 55.803 -0.084 0.000 0.816 341 Q CB 2.575 31.308 28.738 -0.008 0.000 1.387 341 Q HN 0.433 nan 8.270 nan 0.000 0.413 342 P HA 0.237 nan 4.420 nan 0.000 0.274 342 P C -0.784 176.280 177.300 -0.393 0.000 1.231 342 P CA -0.268 62.479 63.100 -0.588 0.000 0.790 342 P CB 0.751 31.942 31.700 -0.849 0.000 0.951 343 S N 1.350 116.903 115.700 -0.244 0.000 2.449 343 S HA 0.253 4.723 4.470 -0.000 0.000 0.310 343 S C -0.286 174.169 174.600 -0.242 0.000 1.096 343 S CA -0.868 57.200 58.200 -0.220 0.000 1.095 343 S CB 0.717 63.847 63.200 -0.116 0.000 1.007 343 S HN 0.362 nan 8.310 nan 0.000 0.474 344 K N 1.757 121.961 120.400 -0.325 0.000 3.156 344 K HA -0.227 4.093 4.320 -0.000 0.000 0.266 344 K C 0.883 177.287 176.600 -0.325 0.000 0.966 344 K CA 0.482 56.595 56.287 -0.290 0.000 0.719 344 K CB -1.960 30.449 32.500 -0.150 0.000 1.333 344 K HN 1.352 nan 8.250 nan 0.000 0.468 345 G N -0.326 108.126 108.800 -0.580 0.000 2.168 345 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 345 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 345 G C -0.002 174.734 174.900 -0.273 0.000 0.997 345 G CA 0.789 45.615 45.100 -0.457 0.000 0.708 345 G HN 0.286 nan 8.290 nan 0.000 0.520 346 M N -0.008 119.416 119.600 -0.294 0.000 2.395 346 M HA 0.531 5.011 4.480 -0.000 0.000 0.307 346 M C -0.226 175.851 176.300 -0.372 0.000 1.091 346 M CA -0.801 54.323 55.300 -0.294 0.000 0.919 346 M CB 2.151 34.580 32.600 -0.285 0.000 1.662 346 M HN -0.090 nan 8.290 nan 0.000 0.440 347 V N 3.358 123.044 119.914 -0.379 0.000 2.435 347 V HA 0.375 4.495 4.120 -0.000 0.000 0.290 347 V C -0.154 175.733 176.094 -0.346 0.000 1.030 347 V CA -0.700 61.424 62.300 -0.294 0.000 0.881 347 V CB 1.464 33.157 31.823 -0.216 0.000 0.983 347 V HN 0.675 nan 8.190 nan 0.000 0.445 348 H N 4.805 123.835 119.070 -0.066 0.000 2.597 348 H HA 0.355 4.911 4.556 -0.000 0.000 0.303 348 H C -0.403 174.933 175.328 0.012 0.000 1.057 348 H CA -0.912 55.123 56.048 -0.022 0.000 1.261 348 H CB 1.456 31.197 29.762 -0.034 0.000 1.397 348 H HN 0.337 nan 8.280 nan 0.000 0.461 349 I N 5.712 126.349 120.570 0.112 0.000 2.668 349 I HA 0.000 4.170 4.170 -0.000 0.000 0.285 349 I C -1.719 174.493 176.117 0.157 0.000 1.168 349 I CA -2.557 58.837 61.300 0.157 0.000 1.424 349 I CB -0.255 37.862 38.000 0.196 0.000 1.377 349 I HN 0.346 nan 8.210 nan 0.000 0.560 350 P HA 0.160 nan 4.420 nan 0.000 0.268 350 P C 0.181 177.528 177.300 0.079 0.000 1.205 350 P CA -0.140 63.034 63.100 0.124 0.000 0.771 350 P CB 0.743 32.526 31.700 0.139 0.000 0.858 351 K N 0.869 121.277 120.400 0.012 0.000 2.380 351 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 351 K C 1.198 177.753 176.600 -0.076 0.000 1.070 351 K CA -0.117 56.145 56.287 -0.041 0.000 1.040 351 K CB 0.499 32.988 32.500 -0.019 0.000 0.903 351 K HN 0.599 nan 8.250 nan 0.000 0.549 352 G N 1.338 110.104 108.800 -0.056 0.000 2.651 352 G HA2 0.064 4.024 3.960 -0.000 0.000 0.260 352 G HA3 0.064 4.024 3.960 -0.000 0.000 0.260 352 G C -0.588 174.256 174.900 -0.092 0.000 1.216 352 G CA -0.446 44.618 45.100 -0.060 0.000 0.913 352 G HN 0.064 nan 8.290 nan 0.000 0.535 353 K N 0.103 120.460 120.400 -0.073 0.000 2.485 353 K HA 0.380 4.700 4.320 -0.000 0.000 0.277 353 K C 1.204 177.757 176.600 -0.079 0.000 0.990 353 K CA 1.327 57.566 56.287 -0.080 0.000 0.994 353 K CB 0.365 32.836 32.500 -0.049 0.000 0.906 353 K HN 1.086 nan 8.250 nan 0.000 0.488 354 G N 2.299 111.038 108.800 -0.101 0.000 2.514 354 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.265 354 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.265 354 G C 0.720 175.541 174.900 -0.132 0.000 1.150 354 G CA 0.189 45.247 45.100 -0.069 0.000 0.959 354 G HN 0.773 nan 8.290 nan 0.000 0.556 355 I N -0.236 120.319 120.570 -0.026 0.000 3.564 355 I HA 0.469 4.638 4.170 -0.000 0.000 0.294 355 I C 1.885 178.058 176.117 0.092 0.000 1.289 355 I CA 1.075 62.411 61.300 0.060 0.000 1.325 355 I CB -0.431 37.627 38.000 0.096 0.000 1.039 355 I HN 2.287 nan 8.210 nan 0.000 0.474 356 G N 1.116 109.917 108.800 0.001 0.000 2.168 356 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 356 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 356 G C 0.259 175.170 174.900 0.019 0.000 0.997 356 G CA 0.696 45.798 45.100 0.003 0.000 0.708 356 G HN 0.727 nan 8.290 nan 0.000 0.520 357 T N -1.259 113.303 114.554 0.012 0.000 2.786 357 T HA 0.517 4.867 4.350 -0.000 0.000 0.316 357 T C -1.746 172.927 174.700 -0.045 0.000 1.503 357 T CA -0.451 61.641 62.100 -0.014 0.000 1.019 357 T CB 1.603 70.462 68.868 -0.014 0.000 1.415 357 T HN 0.109 nan 8.240 nan 0.000 0.496 358 E N 1.766 121.920 120.200 -0.076 0.000 2.202 358 E HA 0.438 4.788 4.350 -0.000 0.000 0.272 358 E C -0.169 176.303 176.600 -0.212 0.000 0.951 358 E CA -0.799 55.523 56.400 -0.130 0.000 0.813 358 E CB 1.478 31.118 29.700 -0.101 0.000 1.151 358 E HN 0.508 nan 8.360 nan 0.000 0.398 359 I N 2.377 122.721 120.570 -0.377 0.000 2.529 359 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 359 I C 0.739 176.644 176.117 -0.354 0.000 1.082 359 I CA -0.273 60.734 61.300 -0.488 0.000 1.406 359 I CB 0.037 37.423 38.000 -1.022 0.000 1.405 359 I HN 0.298 nan 8.210 nan 0.000 0.548 360 N N 7.202 125.751 118.700 -0.253 0.000 2.448 360 N HA 0.062 4.802 4.740 -0.000 0.000 0.250 360 N C 0.835 176.245 175.510 -0.165 0.000 1.136 360 N CA -0.257 52.696 53.050 -0.162 0.000 0.953 360 N CB 0.606 39.038 38.487 -0.092 0.000 1.251 360 N HN 0.357 nan 8.380 nan 0.000 0.502 361 M N 1.593 121.088 119.600 -0.174 0.000 2.358 361 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 361 M C 1.219 177.481 176.300 -0.064 0.000 1.064 361 M CA 1.111 56.324 55.300 -0.145 0.000 1.093 361 M CB -0.584 31.952 32.600 -0.108 0.000 1.401 361 M HN 0.558 nan 8.290 nan 0.000 0.440 362 E N 0.162 120.337 120.200 -0.041 0.000 2.110 362 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 362 E C 2.065 178.678 176.600 0.021 0.000 0.988 362 E CA 0.862 57.254 56.400 -0.014 0.000 0.804 362 E CB 0.037 29.728 29.700 -0.014 0.000 0.745 362 E HN 0.396 nan 8.360 nan 0.000 0.458 363 I N 0.740 121.344 120.570 0.057 0.000 2.233 363 I HA -0.195 3.974 4.170 -0.000 0.000 0.243 363 I C 2.447 178.719 176.117 0.259 0.000 1.093 363 I CA 0.848 62.273 61.300 0.208 0.000 1.380 363 I CB -0.907 37.211 38.000 0.197 0.000 1.067 363 I HN 0.021 nan 8.210 nan 0.000 0.413 364 V N 1.973 121.944 119.914 0.094 0.000 2.250 364 V HA -0.348 3.771 4.120 -0.000 0.000 0.250 364 V C 2.104 178.271 176.094 0.121 0.000 1.060 364 V CA 2.623 64.963 62.300 0.066 0.000 1.030 364 V CB -1.337 30.402 31.823 -0.140 0.000 0.643 364 V HN 0.473 nan 8.190 nan 0.000 0.445 365 N N -0.386 118.352 118.700 0.062 0.000 2.188 365 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 365 N C 2.028 177.548 175.510 0.017 0.000 1.018 365 N CA 1.184 54.267 53.050 0.056 0.000 0.858 365 N CB -0.268 38.237 38.487 0.031 0.000 0.989 365 N HN 0.396 nan 8.380 nan 0.000 0.426 366 R N -0.012 120.456 120.500 -0.053 0.000 2.096 366 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 366 R C 0.574 176.655 176.300 -0.366 0.000 1.127 366 R CA 1.352 57.282 56.100 -0.283 0.000 0.968 366 R CB -0.007 29.980 30.300 -0.522 0.000 0.861 366 R HN 0.342 nan 8.270 nan 0.000 0.440 367 Y N 0.526 120.940 120.300 0.190 0.000 2.607 367 Y HA 0.227 4.777 4.550 -0.000 0.000 0.266 367 Y C -0.078 176.007 175.900 0.308 0.000 1.178 367 Y CA -0.543 57.734 58.100 0.293 0.000 1.226 367 Y CB 0.157 38.889 38.460 0.454 0.000 1.144 367 Y HN -0.150 nan 8.280 nan 0.000 0.528 368 K N 1.446 122.019 120.400 0.290 0.000 2.472 368 K HA -0.210 4.110 4.320 -0.000 0.000 0.269 368 K C -0.301 176.470 176.600 0.285 0.000 1.056 368 K CA 0.137 56.567 56.287 0.239 0.000 1.158 368 K CB 0.137 32.718 32.500 0.135 0.000 0.821 368 K HN 0.425 nan 8.250 nan 0.000 0.486 369 W N 6.307 127.658 121.300 0.085 0.000 2.251 369 W HA -0.018 4.642 4.660 0.000 0.000 0.327 369 W C 0.689 177.173 176.519 -0.058 0.000 1.361 369 W CA -0.170 57.192 57.345 0.028 0.000 1.234 369 W CB 0.424 29.868 29.460 -0.027 0.000 1.212 369 W HN 0.694 nan 8.180 nan 0.000 0.557 370 D N 2.698 122.796 120.400 -0.502 0.000 2.340 370 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 370 D C 1.673 177.429 176.300 -0.907 0.000 1.039 370 D CA 0.773 54.449 54.000 -0.540 0.000 0.866 370 D CB -0.047 40.574 40.800 -0.299 0.000 0.913 370 D HN 0.722 nan 8.370 nan 0.000 0.523 371 G N 0.015 107.641 108.800 -1.957 0.000 2.279 371 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 371 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 371 G C 0.465 174.706 174.900 -1.098 0.000 1.015 371 G CA 0.262 44.231 45.100 -1.885 0.000 0.621 371 G HN 0.890 nan 8.290 nan 0.000 0.506 372 S N 0.851 116.175 115.700 -0.626 0.000 2.592 372 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 372 S C 0.646 175.322 174.600 0.125 0.000 1.326 372 S CA 0.690 58.788 58.200 -0.170 0.000 1.024 372 S CB 1.826 64.936 63.200 -0.149 0.000 0.921 372 S HN 1.930 nan 8.310 nan 0.000 0.527 373 A N 1.513 124.431 122.820 0.162 0.000 2.272 373 A HA 0.451 4.771 4.320 -0.000 0.000 0.275 373 A C -0.624 177.065 177.584 0.174 0.000 1.096 373 A CA -0.626 51.552 52.037 0.235 0.000 0.822 373 A CB -0.078 19.140 19.000 0.364 0.000 1.088 373 A HN 0.999 nan 8.150 nan 0.000 0.495 374 Y N 1.307 121.655 120.300 0.079 0.000 2.535 374 Y HA 0.381 4.931 4.550 -0.000 0.000 0.349 374 Y C 0.663 176.654 175.900 0.153 0.000 0.992 374 Y CA -0.137 58.011 58.100 0.080 0.000 1.248 374 Y CB -0.418 38.095 38.460 0.089 0.000 1.124 374 Y HN 0.940 nan 8.280 nan 0.000 0.520 375 E N 0.000 120.188 120.200 -0.019 0.000 2.725 375 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 375 E CA 0.000 56.412 56.400 0.021 0.000 0.976 375 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 375 E HN 0.000 nan 8.360 nan 0.000 0.440