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 3ccl_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N 1.207 121.006 119.800 -0.001 0.000 2.588 2 Q HA -0.118 4.222 4.340 0.000 0.000 0.234 2 Q C -2.125 173.874 176.000 -0.002 0.000 1.382 2 Q CA -0.086 55.716 55.803 -0.002 0.000 0.700 2 Q CB -0.304 28.430 28.738 -0.006 0.000 0.808 2 Q HN 0.186 nan 8.270 nan 0.000 0.310 3 P HA 0.011 nan 4.420 nan 0.000 0.267 3 P C -0.610 176.691 177.300 0.001 0.000 1.201 3 P CA -0.015 63.086 63.100 0.002 0.000 0.775 3 P CB 0.687 32.390 31.700 0.004 0.000 0.854 4 S N 1.598 117.299 115.700 0.002 0.000 2.632 4 S HA 0.531 5.001 4.470 0.000 0.000 0.267 4 S C 0.083 174.686 174.600 0.005 0.000 1.276 4 S CA -0.437 57.764 58.200 0.002 0.000 0.998 4 S CB 0.563 63.765 63.200 0.003 0.000 0.953 4 S HN 0.500 nan 8.310 nan 0.000 0.547 5 R N 1.061 121.564 120.500 0.005 0.000 2.633 5 R HA 0.316 4.656 4.340 0.000 0.000 0.255 5 R C -3.331 172.975 176.300 0.011 0.000 1.106 5 R CA -1.176 54.930 56.100 0.009 0.000 0.959 5 R CB 0.559 30.864 30.300 0.009 0.000 1.259 5 R HN 0.458 nan 8.270 nan 0.000 0.453 6 P HA 0.209 nan 4.420 nan 0.000 0.271 6 P C -1.003 176.312 177.300 0.025 0.000 1.218 6 P CA -0.489 62.623 63.100 0.022 0.000 0.780 6 P CB 0.516 32.233 31.700 0.028 0.000 0.901 7 R N 1.321 121.835 120.500 0.024 0.000 2.784 7 R HA 0.227 4.567 4.340 0.000 0.000 0.266 7 R C -0.175 176.157 176.300 0.054 0.000 1.044 7 R CA -0.186 55.927 56.100 0.022 0.000 1.151 7 R CB -0.205 30.096 30.300 0.001 0.000 1.037 7 R HN 0.138 nan 8.270 nan 0.000 0.478 8 K N 2.075 122.509 120.400 0.057 0.000 2.336 8 K HA 0.291 4.611 4.320 0.000 0.000 0.290 8 K C 0.504 177.252 176.600 0.246 0.000 1.067 8 K CA 0.950 57.312 56.287 0.126 0.000 0.962 8 K CB -0.135 32.438 32.500 0.122 0.000 1.008 8 K HN 0.925 nan 8.250 nan 0.000 0.467 9 G N 1.541 110.491 108.800 0.249 0.000 2.758 9 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 9 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 9 G C -0.476 174.618 174.900 0.323 0.000 1.389 9 G CA -0.353 44.950 45.100 0.339 0.000 0.845 9 G HN 0.561 nan 8.290 nan 0.000 0.572 10 S N -0.913 114.982 115.700 0.326 0.000 2.585 10 S HA 0.589 5.059 4.470 0.000 0.000 0.277 10 S C 1.084 175.916 174.600 0.387 0.000 1.241 10 S CA -0.672 57.722 58.200 0.325 0.000 1.041 10 S CB 1.108 64.554 63.200 0.409 0.000 0.987 10 S HN 0.937 nan 8.310 nan 0.000 0.512 11 L N 4.562 125.928 121.223 0.238 0.000 2.607 11 L HA 0.358 4.698 4.340 0.000 0.000 0.228 11 L C 2.137 179.065 176.870 0.096 0.000 1.123 11 L CA 0.809 55.757 54.840 0.181 0.000 0.890 11 L CB -0.741 41.367 42.059 0.081 0.000 1.103 11 L HN 0.920 nan 8.230 nan 0.000 0.468 12 G N -1.846 106.971 108.800 0.028 0.000 2.712 12 G HA2 -0.128 3.832 3.960 0.000 0.000 0.212 12 G HA3 -0.128 3.832 3.960 0.000 0.000 0.212 12 G C 0.652 175.301 174.900 -0.418 0.000 1.142 12 G CA 0.023 44.977 45.100 -0.244 0.000 0.789 12 G HN 0.295 nan 8.290 nan 0.000 0.535 13 F N 1.343 121.292 119.950 -0.002 0.000 2.963 13 F HA 0.501 5.028 4.527 0.000 0.000 0.321 13 F C 1.116 176.867 175.800 -0.081 0.000 1.234 13 F CA -0.908 57.059 58.000 -0.054 0.000 1.296 13 F CB 0.868 39.818 39.000 -0.084 0.000 0.981 13 F HN 0.080 nan 8.300 nan 0.000 0.507 14 G N 0.331 109.177 108.800 0.076 0.000 2.644 14 G HA2 0.654 4.614 3.960 0.000 0.000 0.307 14 G HA3 0.654 4.614 3.960 0.000 0.000 0.307 14 G C -2.428 172.483 174.900 0.019 0.000 1.250 14 G CA -1.363 43.770 45.100 0.056 0.000 0.996 14 G HN -0.033 nan 8.290 nan 0.000 0.489 15 P HA 0.332 nan 4.420 nan 0.000 0.275 15 P C -0.607 176.681 177.300 -0.019 0.000 1.228 15 P CA -0.527 62.597 63.100 0.040 0.000 0.786 15 P CB 1.367 33.093 31.700 0.044 0.000 0.927 16 R N 1.637 122.124 120.500 -0.022 0.000 3.688 16 R HA 0.107 4.447 4.340 0.000 0.000 0.194 16 R C 0.694 176.958 176.300 -0.060 0.000 1.677 16 R CA 0.055 56.023 56.100 -0.219 0.000 1.351 16 R CB -0.501 29.685 30.300 -0.190 0.000 1.338 16 R HN 0.480 nan 8.270 nan 0.000 0.731 17 K N -0.369 120.026 120.400 -0.008 0.000 2.313 17 K HA 0.486 4.806 4.320 0.000 0.000 0.235 17 K C -0.512 176.250 176.600 0.269 0.000 1.035 17 K CA -1.062 55.304 56.287 0.132 0.000 0.868 17 K CB 1.342 33.895 32.500 0.088 0.000 1.232 17 K HN -0.008 nan 8.250 nan 0.000 0.459 18 R N 0.801 121.440 120.500 0.231 0.000 2.537 18 R HA 0.055 4.395 4.340 0.000 0.000 0.280 18 R C 0.053 176.504 176.300 0.251 0.000 1.058 18 R CA -0.156 56.121 56.100 0.295 0.000 1.057 18 R CB 0.953 31.381 30.300 0.212 0.000 0.973 18 R HN 0.598 nan 8.270 nan 0.000 0.438 19 S N 1.080 116.923 115.700 0.238 0.000 2.562 19 S HA -0.009 4.461 4.470 0.000 0.000 0.281 19 S C 1.136 175.793 174.600 0.096 0.000 1.333 19 S CA -0.395 57.841 58.200 0.059 0.000 1.052 19 S CB 1.007 64.098 63.200 -0.183 0.000 0.884 19 S HN 0.596 nan 8.310 nan 0.000 0.506 20 T N 3.593 118.177 114.554 0.050 0.000 2.698 20 T HA 0.018 4.368 4.350 0.000 0.000 0.260 20 T C 0.556 175.284 174.700 0.047 0.000 1.044 20 T CA 0.980 63.113 62.100 0.056 0.000 1.149 20 T CB -0.150 68.740 68.868 0.036 0.000 0.864 20 T HN 0.571 nan 8.240 nan 0.000 0.419 21 S N 0.889 116.591 115.700 0.002 0.000 2.489 21 S HA 0.274 4.744 4.470 0.000 0.000 0.291 21 S C 0.866 175.426 174.600 -0.066 0.000 1.151 21 S CA -0.633 57.563 58.200 -0.007 0.000 1.082 21 S CB 2.188 65.380 63.200 -0.014 0.000 1.019 21 S HN 0.429 nan 8.310 nan 0.000 0.492 22 E N 2.164 122.344 120.200 -0.035 0.000 2.285 22 E HA -0.047 4.303 4.350 0.000 0.000 0.194 22 E C -0.185 176.350 176.600 -0.107 0.000 0.997 22 E CA 0.582 56.921 56.400 -0.101 0.000 0.845 22 E CB 0.263 29.987 29.700 0.041 0.000 0.782 22 E HN 0.517 nan 8.360 nan 0.000 0.491 23 T N 3.614 118.130 114.554 -0.064 0.000 2.761 23 T HA 0.212 4.562 4.350 0.000 0.000 0.296 23 T C -2.484 172.141 174.700 -0.126 0.000 0.934 23 T CA -1.397 60.657 62.100 -0.075 0.000 1.091 23 T CB 1.344 70.200 68.868 -0.021 0.000 0.896 23 T HN 0.057 nan 8.240 nan 0.000 0.515 24 P HA 0.165 nan 4.420 nan 0.000 0.269 24 P C -0.392 176.735 177.300 -0.290 0.000 1.209 24 P CA -0.340 62.584 63.100 -0.292 0.000 0.776 24 P CB 0.512 31.958 31.700 -0.423 0.000 0.876 25 R N 3.026 123.353 120.500 -0.289 0.000 2.467 25 R HA 0.336 4.676 4.340 0.000 0.000 0.299 25 R C -0.452 175.701 176.300 -0.245 0.000 1.120 25 R CA -0.638 55.350 56.100 -0.186 0.000 0.940 25 R CB -0.033 30.231 30.300 -0.060 0.000 1.161 25 R HN 0.439 nan 8.270 nan 0.000 0.506 26 F N 1.966 121.787 119.950 -0.215 0.000 2.602 26 F HA -0.087 4.440 4.527 0.000 0.000 0.367 26 F C 1.860 177.430 175.800 -0.383 0.000 1.126 26 F CA 0.586 58.339 58.000 -0.412 0.000 1.321 26 F CB 0.561 39.041 39.000 -0.867 0.000 1.094 26 F HN 0.545 nan 8.300 nan 0.000 0.594 27 N N -0.312 118.312 118.700 -0.127 0.000 2.204 27 N HA 0.176 4.916 4.740 0.000 0.000 0.219 27 N C -0.504 174.910 175.510 -0.160 0.000 1.151 27 N CA -0.227 52.756 53.050 -0.112 0.000 0.867 27 N CB 0.761 39.210 38.487 -0.063 0.000 1.043 27 N HN 0.355 nan 8.380 nan 0.000 0.516 28 S N -0.545 114.956 115.700 -0.331 0.000 2.535 28 S HA 0.473 4.943 4.470 0.000 0.000 0.272 28 S C -2.118 172.170 174.600 -0.521 0.000 1.149 28 S CA -0.820 57.212 58.200 -0.281 0.000 0.888 28 S CB 0.564 63.688 63.200 -0.127 0.000 1.110 28 S HN 0.358 nan 8.310 nan 0.000 0.463 29 W N 2.471 123.747 121.300 -0.040 0.000 2.820 29 W HA 0.597 5.257 4.660 0.000 0.000 0.350 29 W C -2.307 174.172 176.519 -0.066 0.000 1.116 29 W CA -1.766 55.529 57.345 -0.083 0.000 1.146 29 W CB 0.313 29.726 29.460 -0.078 0.000 1.433 29 W HN 0.492 nan 8.180 nan 0.000 0.561 30 P HA 0.105 nan 4.420 nan 0.000 0.272 30 P C -0.335 177.014 177.300 0.082 0.000 1.254 30 P CA -0.319 62.844 63.100 0.105 0.000 0.795 30 P CB 0.449 32.201 31.700 0.087 0.000 1.022 31 S N -0.778 114.949 115.700 0.045 0.000 2.632 31 S HA 0.268 4.738 4.470 0.000 0.000 0.271 31 S C -0.373 174.232 174.600 0.008 0.000 1.260 31 S CA -0.798 57.417 58.200 0.026 0.000 1.010 31 S CB 0.400 63.611 63.200 0.018 0.000 0.965 31 S HN 0.250 nan 8.310 nan 0.000 0.534 32 D N 2.187 122.585 120.400 -0.004 0.000 2.352 32 D HA 0.313 4.953 4.640 0.000 0.000 0.245 32 D C -0.302 175.988 176.300 -0.017 0.000 1.224 32 D CA -0.019 53.970 54.000 -0.018 0.000 0.879 32 D CB 1.125 41.910 40.800 -0.025 0.000 1.057 32 D HN 0.521 nan 8.370 nan 0.000 0.491 33 D N 0.945 121.332 120.400 -0.022 0.000 3.074 33 D HA 0.125 4.765 4.640 0.000 0.000 0.227 33 D C 1.438 177.719 176.300 -0.031 0.000 1.553 33 D CA 0.043 54.030 54.000 -0.021 0.000 1.347 33 D CB -0.569 40.223 40.800 -0.014 0.000 1.021 33 D HN 0.359 nan 8.370 nan 0.000 0.260 34 G N 0.581 109.359 108.800 -0.037 0.000 2.441 34 G HA2 0.114 4.074 3.960 0.000 0.000 0.258 34 G HA3 0.114 4.074 3.960 0.000 0.000 0.258 34 G C -0.035 174.825 174.900 -0.066 0.000 1.487 34 G CA -0.219 44.851 45.100 -0.049 0.000 1.058 34 G HN 0.136 nan 8.290 nan 0.000 0.552 35 Q N 0.430 120.179 119.800 -0.086 0.000 2.421 35 Q HA 0.180 4.520 4.340 0.000 0.000 0.255 35 Q C -2.128 173.784 176.000 -0.147 0.000 1.013 35 Q CA -1.097 54.632 55.803 -0.123 0.000 0.895 35 Q CB 0.173 28.823 28.738 -0.146 0.000 1.271 35 Q HN 0.210 nan 8.270 nan 0.000 0.460 36 P HA 0.096 nan 4.420 nan 0.000 0.267 36 P C -0.596 176.619 177.300 -0.141 0.000 1.201 36 P CA 0.284 63.293 63.100 -0.151 0.000 0.775 36 P CB 0.527 32.119 31.700 -0.179 0.000 0.854 37 G N -0.286 108.560 108.800 0.076 0.000 2.377 37 G HA2 0.319 4.279 3.960 0.000 0.000 0.297 37 G HA3 0.319 4.279 3.960 0.000 0.000 0.297 37 G C -1.423 173.471 174.900 -0.010 0.000 1.547 37 G CA -0.659 44.509 45.100 0.114 0.000 0.833 37 G HN 0.342 nan 8.290 nan 0.000 0.583 38 V N 0.802 120.680 119.914 -0.060 0.000 2.655 38 V HA 0.152 4.272 4.120 0.000 0.000 0.300 38 V C 0.912 176.942 176.094 -0.107 0.000 1.044 38 V CA 0.448 62.676 62.300 -0.119 0.000 1.095 38 V CB 1.354 33.110 31.823 -0.113 0.000 0.952 38 V HN 0.736 nan 8.190 nan 0.000 0.485 39 Q N 3.172 122.899 119.800 -0.122 0.000 2.296 39 Q HA 0.470 4.810 4.340 0.000 0.000 0.273 39 Q C 0.539 176.640 176.000 0.168 0.000 0.900 39 Q CA 0.086 55.867 55.803 -0.036 0.000 0.993 39 Q CB 0.892 29.602 28.738 -0.047 0.000 1.132 39 Q HN 0.998 nan 8.270 nan 0.000 0.439 40 G N 0.244 109.170 108.800 0.210 0.000 2.322 40 G HA2 0.450 4.410 3.960 0.000 0.000 0.295 40 G HA3 0.450 4.410 3.960 0.000 0.000 0.295 40 G C -2.141 173.129 174.900 0.617 0.000 1.369 40 G CA -0.622 44.760 45.100 0.470 0.000 0.821 40 G HN 0.101 nan 8.290 nan 0.000 0.536 41 F N -0.776 119.483 119.950 0.515 0.000 2.842 41 F HA 0.747 5.274 4.527 0.000 0.000 0.319 41 F C -0.872 175.209 175.800 0.468 0.000 1.159 41 F CA 0.226 58.480 58.000 0.423 0.000 0.902 41 F CB 1.280 40.519 39.000 0.397 0.000 1.311 41 F HN 1.473 nan 8.300 nan 0.000 0.453 42 A N 0.954 123.718 122.820 -0.094 0.000 2.594 42 A HA 0.975 5.295 4.320 0.000 0.000 0.291 42 A C -0.982 176.596 177.584 -0.010 0.000 1.105 42 A CA -0.149 51.919 52.037 0.051 0.000 0.694 42 A CB 1.538 20.449 19.000 -0.148 0.000 1.291 42 A HN 1.733 nan 8.150 nan 0.000 0.410 43 G N -1.354 107.428 108.800 -0.029 0.000 2.731 43 G HA2 0.596 4.556 3.960 0.000 0.000 0.309 43 G HA3 0.596 4.556 3.960 0.000 0.000 0.309 43 G C -2.094 172.570 174.900 -0.393 0.000 1.273 43 G CA -0.418 44.644 45.100 -0.064 0.000 0.798 43 G HN 0.664 nan 8.290 nan 0.000 0.509 44 Y N 0.198 120.560 120.300 0.104 0.000 2.391 44 Y HA 0.516 5.066 4.550 0.000 0.000 0.341 44 Y C 0.448 176.334 175.900 -0.024 0.000 0.965 44 Y CA -0.792 57.344 58.100 0.060 0.000 1.067 44 Y CB 2.437 40.971 38.460 0.125 0.000 1.199 44 Y HN 0.499 nan 8.280 nan 0.000 0.450 45 K N 1.763 122.194 120.400 0.051 0.000 2.451 45 K HA 0.389 4.709 4.320 0.000 0.000 0.280 45 K C 0.241 176.557 176.600 -0.472 0.000 1.020 45 K CA 0.612 56.809 56.287 -0.151 0.000 1.008 45 K CB 0.688 33.117 32.500 -0.118 0.000 0.917 45 K HN 0.912 nan 8.250 nan 0.000 0.478 46 A N 3.596 125.938 122.820 -0.797 0.000 1.970 46 A HA 0.450 4.770 4.320 0.000 0.000 0.204 46 A C 0.761 177.603 177.584 -1.236 0.000 1.325 46 A CA 0.972 52.009 52.037 -1.666 0.000 0.767 46 A CB 0.114 18.197 19.000 -1.529 0.000 0.949 46 A HN 0.894 nan 8.150 nan 0.000 0.481 47 G N -1.797 106.453 108.800 -0.917 0.000 2.344 47 G HA2 0.437 4.397 3.960 0.000 0.000 0.282 47 G HA3 0.437 4.397 3.960 0.000 0.000 0.282 47 G C -1.233 173.540 174.900 -0.213 0.000 1.281 47 G CA -0.438 44.378 45.100 -0.474 0.000 0.877 47 G HN 0.227 nan 8.290 nan 0.000 0.494 48 M N 0.222 119.879 119.600 0.094 0.000 2.644 48 M HA 0.758 5.238 4.480 0.000 0.000 0.304 48 M C -0.439 175.985 176.300 0.206 0.000 1.215 48 M CA -0.670 54.700 55.300 0.118 0.000 0.871 48 M CB 2.864 35.503 32.600 0.066 0.000 1.740 48 M HN 0.906 nan 8.290 nan 0.000 0.464 49 T N -2.232 112.398 114.554 0.128 0.000 2.749 49 T HA 0.459 4.809 4.350 0.000 0.000 0.310 49 T C -1.189 173.563 174.700 0.086 0.000 1.496 49 T CA -1.136 61.013 62.100 0.083 0.000 1.006 49 T CB 1.238 70.085 68.868 -0.035 0.000 1.457 49 T HN 0.786 nan 8.240 nan 0.000 0.497 50 H N -0.733 118.332 119.070 -0.008 0.000 2.559 50 H HA 0.911 5.467 4.556 0.000 0.000 0.343 50 H C -1.147 174.161 175.328 -0.034 0.000 1.209 50 H CA -1.254 54.793 56.048 -0.002 0.000 1.287 50 H CB 1.468 31.243 29.762 0.022 0.000 1.650 50 H HN 0.579 nan 8.280 nan 0.000 0.567 51 V N 0.883 120.823 119.914 0.042 0.000 3.087 51 V HA 0.341 4.461 4.120 0.000 0.000 0.306 51 V C -1.121 175.026 176.094 0.089 0.000 1.187 51 V CA -0.803 61.474 62.300 -0.037 0.000 0.999 51 V CB 2.471 34.273 31.823 -0.036 0.000 1.049 51 V HN 0.669 nan 8.190 nan 0.000 0.431 52 V N 6.083 126.064 119.914 0.110 0.000 2.394 52 V HA 0.607 4.727 4.120 0.000 0.000 0.282 52 V C -0.477 175.674 176.094 0.095 0.000 1.031 52 V CA -0.449 61.938 62.300 0.144 0.000 0.881 52 V CB 1.239 33.185 31.823 0.205 0.000 0.982 52 V HN 0.619 nan 8.190 nan 0.000 0.451 53 L N 4.542 125.811 121.223 0.077 0.000 2.309 53 L HA 0.658 4.998 4.340 0.000 0.000 0.261 53 L C -0.293 176.606 176.870 0.049 0.000 1.021 53 L CA -0.477 54.397 54.840 0.056 0.000 0.823 53 L CB 2.375 44.462 42.059 0.048 0.000 1.366 53 L HN 0.388 nan 8.230 nan 0.000 0.423 54 V N 2.055 121.992 119.914 0.038 0.000 2.407 54 V HA 0.319 4.439 4.120 0.000 0.000 0.278 54 V C 0.272 176.383 176.094 0.029 0.000 1.037 54 V CA -0.964 61.355 62.300 0.032 0.000 0.900 54 V CB 1.223 33.062 31.823 0.027 0.000 0.983 54 V HN 0.704 nan 8.190 nan 0.000 0.459 55 N N 3.574 122.292 118.700 0.030 0.000 2.365 55 N HA -0.044 4.696 4.740 0.000 0.000 0.265 55 N C 0.447 175.973 175.510 0.026 0.000 1.288 55 N CA 0.532 53.599 53.050 0.030 0.000 0.869 55 N CB 1.049 39.553 38.487 0.028 0.000 1.071 55 N HN 0.698 nan 8.380 nan 0.000 0.480 56 D N 1.578 121.995 120.400 0.027 0.000 2.262 56 D HA -0.046 4.594 4.640 0.000 0.000 0.212 56 D C 0.064 176.380 176.300 0.027 0.000 0.964 56 D CA 0.339 54.353 54.000 0.023 0.000 0.875 56 D CB 0.113 40.924 40.800 0.018 0.000 0.996 56 D HN 0.634 nan 8.370 nan 0.000 0.497 57 E N 2.390 122.611 120.200 0.035 0.000 2.614 57 E HA -0.059 4.291 4.350 0.000 0.000 0.245 57 E C -1.474 175.143 176.600 0.029 0.000 1.039 57 E CA -0.893 55.529 56.400 0.038 0.000 0.948 57 E CB 0.860 30.586 29.700 0.043 0.000 0.937 57 E HN 0.097 nan 8.360 nan 0.000 0.498 58 P HA -0.103 nan 4.420 nan 0.000 0.230 58 P C 0.018 177.330 177.300 0.020 0.000 1.158 58 P CA 0.811 63.924 63.100 0.021 0.000 0.769 58 P CB 0.410 32.121 31.700 0.019 0.000 0.807 59 N N -0.611 118.103 118.700 0.022 0.000 2.280 59 N HA 0.023 4.763 4.740 0.000 0.000 0.192 59 N C 0.496 176.018 175.510 0.019 0.000 1.109 59 N CA 0.235 53.297 53.050 0.020 0.000 0.855 59 N CB 0.373 38.873 38.487 0.021 0.000 0.974 59 N HN 0.082 nan 8.380 nan 0.000 0.482 60 S N 1.178 116.891 115.700 0.021 0.000 2.541 60 S HA 0.358 4.828 4.470 0.000 0.000 0.283 60 S C -1.683 172.928 174.600 0.018 0.000 1.196 60 S CA -1.464 56.749 58.200 0.021 0.000 1.062 60 S CB 1.647 64.861 63.200 0.024 0.000 1.009 60 S HN -0.132 nan 8.310 nan 0.000 0.502 61 P HA 0.067 nan 4.420 nan 0.000 0.221 61 P C 0.637 177.946 177.300 0.014 0.000 1.150 61 P CA 0.816 63.925 63.100 0.014 0.000 0.800 61 P CB 0.136 31.844 31.700 0.012 0.000 0.787 62 R N -0.121 120.390 120.500 0.017 0.000 2.320 62 R HA 0.073 4.413 4.340 0.000 0.000 0.211 62 R C 0.620 176.931 176.300 0.019 0.000 0.931 62 R CA -0.127 55.984 56.100 0.018 0.000 1.071 62 R CB -0.298 30.014 30.300 0.020 0.000 1.025 62 R HN 0.357 nan 8.270 nan 0.000 0.495 63 E N 0.710 120.922 120.200 0.019 0.000 2.585 63 E HA -0.098 4.252 4.350 0.000 0.000 0.252 63 E C 0.691 177.302 176.600 0.017 0.000 0.981 63 E CA 0.946 57.357 56.400 0.019 0.000 0.943 63 E CB 0.186 29.896 29.700 0.017 0.000 0.923 63 E HN 0.439 nan 8.360 nan 0.000 0.486 64 G N 3.694 112.506 108.800 0.018 0.000 2.175 64 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 64 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 64 G C 0.248 175.159 174.900 0.019 0.000 0.982 64 G CA 0.333 45.443 45.100 0.017 0.000 0.641 64 G HN 0.507 nan 8.290 nan 0.000 0.527 65 M N 0.786 120.398 119.600 0.020 0.000 2.471 65 M HA 0.426 4.906 4.480 0.000 0.000 0.309 65 M C 0.413 176.730 176.300 0.027 0.000 1.186 65 M CA -0.717 54.596 55.300 0.022 0.000 1.008 65 M CB 0.718 33.330 32.600 0.020 0.000 1.551 65 M HN 0.024 nan 8.290 nan 0.000 0.477 66 E N 1.887 122.104 120.200 0.029 0.000 2.398 66 E HA 0.105 4.455 4.350 0.000 0.000 0.263 66 E C -0.967 175.658 176.600 0.042 0.000 1.046 66 E CA 0.408 56.831 56.400 0.038 0.000 0.908 66 E CB 0.798 30.520 29.700 0.037 0.000 0.963 66 E HN 0.470 nan 8.360 nan 0.000 0.431 67 E N 0.730 120.962 120.200 0.054 0.000 2.343 67 E HA 0.172 4.522 4.350 0.000 0.000 0.286 67 E C -1.525 175.120 176.600 0.074 0.000 0.915 67 E CA -0.309 56.124 56.400 0.055 0.000 0.784 67 E CB 1.402 31.130 29.700 0.047 0.000 1.251 67 E HN 0.210 nan 8.360 nan 0.000 0.407 68 T N 2.596 117.197 114.554 0.077 0.000 2.749 68 T HA 0.361 4.711 4.350 0.000 0.000 0.295 68 T C -0.555 174.199 174.700 0.089 0.000 0.936 68 T CA -0.302 61.862 62.100 0.107 0.000 1.060 68 T CB 0.754 69.681 68.868 0.098 0.000 0.904 68 T HN 0.144 nan 8.240 nan 0.000 0.500 69 V N 7.107 127.085 119.914 0.107 0.000 2.588 69 V HA 0.383 4.503 4.120 0.000 0.000 0.304 69 V C -2.339 173.817 176.094 0.102 0.000 1.042 69 V CA -2.322 60.029 62.300 0.086 0.000 0.877 69 V CB 1.965 33.830 31.823 0.069 0.000 0.996 69 V HN 0.657 nan 8.190 nan 0.000 0.425 70 P HA 0.366 nan 4.420 nan 0.000 0.275 70 P C -1.052 176.288 177.300 0.066 0.000 1.228 70 P CA -0.057 63.094 63.100 0.086 0.000 0.786 70 P CB 1.120 32.854 31.700 0.057 0.000 0.927 71 V N 2.603 122.553 119.914 0.060 0.000 2.891 71 V HA 0.309 4.429 4.120 0.000 0.000 0.304 71 V C -0.703 175.406 176.094 0.024 0.000 1.171 71 V CA -0.337 61.986 62.300 0.039 0.000 0.943 71 V CB 2.668 34.508 31.823 0.030 0.000 1.037 71 V HN 0.445 nan 8.190 nan 0.000 0.427 72 T N 4.793 119.351 114.554 0.008 0.000 2.799 72 T HA 0.509 4.859 4.350 0.000 0.000 0.286 72 T C -0.336 174.331 174.700 -0.054 0.000 0.973 72 T CA -0.230 61.851 62.100 -0.033 0.000 1.035 72 T CB 1.380 70.224 68.868 -0.041 0.000 0.932 72 T HN 0.429 nan 8.240 nan 0.000 0.469 73 V N 5.398 125.223 119.914 -0.149 0.000 2.406 73 V HA 0.423 4.543 4.120 0.000 0.000 0.272 73 V C 0.048 176.009 176.094 -0.222 0.000 1.043 73 V CA -0.484 61.703 62.300 -0.189 0.000 0.915 73 V CB 0.580 32.221 31.823 -0.303 0.000 0.988 73 V HN 0.761 nan 8.190 nan 0.000 0.466 74 I N 4.176 124.722 120.570 -0.039 0.000 2.447 74 I HA 0.362 4.532 4.170 0.000 0.000 0.287 74 I C 0.177 176.372 176.117 0.131 0.000 1.023 74 I CA -0.539 60.778 61.300 0.028 0.000 1.083 74 I CB 2.008 40.113 38.000 0.175 0.000 1.245 74 I HN 0.577 nan 8.210 nan 0.000 0.434 75 E N 4.962 125.245 120.200 0.138 0.000 2.217 75 E HA 0.131 4.481 4.350 0.000 0.000 0.279 75 E C -0.202 176.551 176.600 0.256 0.000 1.068 75 E CA 0.013 56.551 56.400 0.230 0.000 0.882 75 E CB 0.667 30.532 29.700 0.275 0.000 1.039 75 E HN 0.541 nan 8.360 nan 0.000 0.418 76 T N 0.986 115.676 114.554 0.228 0.000 3.390 76 T HA 0.333 4.683 4.350 0.000 0.000 0.315 76 T C -2.525 172.331 174.700 0.260 0.000 1.799 76 T CA -2.086 60.172 62.100 0.262 0.000 1.553 76 T CB 0.435 69.425 68.868 0.203 0.000 1.002 76 T HN 0.093 nan 8.240 nan 0.000 0.715 77 P HA 0.304 nan 4.420 nan 0.000 0.274 77 P C -2.572 174.855 177.300 0.212 0.000 1.260 77 P CA -1.277 61.923 63.100 0.166 0.000 0.793 77 P CB -0.343 31.439 31.700 0.137 0.000 1.048 78 P HA 0.197 nan 4.420 nan 0.000 0.275 78 P C -0.289 176.973 177.300 -0.064 0.000 1.228 78 P CA 0.512 63.678 63.100 0.111 0.000 0.786 78 P CB 0.370 32.082 31.700 0.019 0.000 0.927 79 M N 2.166 121.612 119.600 -0.257 0.000 2.823 79 M HA 0.514 4.994 4.480 0.000 0.000 0.282 79 M C 0.259 176.320 176.300 -0.397 0.000 1.177 79 M CA -0.742 54.261 55.300 -0.494 0.000 0.871 79 M CB 1.146 33.286 32.600 -0.767 0.000 1.595 79 M HN 0.074 nan 8.290 nan 0.000 0.524 80 R N 0.424 120.726 120.500 -0.329 0.000 2.514 80 R HA 0.542 4.882 4.340 0.000 0.000 0.296 80 R C -1.443 174.897 176.300 0.067 0.000 1.012 80 R CA -0.630 55.404 56.100 -0.110 0.000 0.897 80 R CB 1.591 31.721 30.300 -0.283 0.000 1.184 80 R HN 0.797 nan 8.270 nan 0.000 0.440 81 A N 3.148 126.048 122.820 0.134 0.000 2.506 81 A HA 0.327 4.647 4.320 0.000 0.000 0.320 81 A C 1.024 178.576 177.584 -0.054 0.000 1.424 81 A CA -0.515 51.511 52.037 -0.018 0.000 1.044 81 A CB 0.158 19.040 19.000 -0.197 0.000 1.140 81 A HN 0.482 nan 8.150 nan 0.000 0.538 82 V N 1.101 120.991 119.914 -0.040 0.000 3.041 82 V HA 0.234 4.354 4.120 0.000 0.000 0.260 82 V C 1.261 177.108 176.094 -0.412 0.000 1.105 82 V CA 1.667 63.930 62.300 -0.062 0.000 1.125 82 V CB -1.320 30.607 31.823 0.174 0.000 0.730 82 V HN 1.008 nan 8.190 nan 0.000 0.479 83 A N -0.402 122.064 122.820 -0.589 0.000 2.588 83 A HA 0.758 5.078 4.320 0.000 0.000 0.290 83 A C -1.790 175.533 177.584 -0.434 0.000 1.136 83 A CA -0.384 51.179 52.037 -0.789 0.000 0.681 83 A CB 1.886 19.793 19.000 -1.821 0.000 1.282 83 A HN 0.016 nan 8.150 nan 0.000 0.421 84 L N 1.366 122.392 121.223 -0.327 0.000 2.427 84 L HA 0.528 4.868 4.340 0.000 0.000 0.264 84 L C -0.389 176.412 176.870 -0.114 0.000 0.989 84 L CA -0.227 54.506 54.840 -0.178 0.000 0.865 84 L CB 0.923 42.909 42.059 -0.122 0.000 1.209 84 L HN 0.957 nan 8.230 nan 0.000 0.430 85 R N 3.836 124.281 120.500 -0.091 0.000 2.349 85 R HA 0.774 5.114 4.340 0.000 0.000 0.299 85 R C -0.867 175.418 176.300 -0.024 0.000 1.027 85 R CA -0.159 55.904 56.100 -0.062 0.000 0.958 85 R CB 1.532 31.793 30.300 -0.064 0.000 1.047 85 R HN 0.754 nan 8.270 nan 0.000 0.468 86 A N 3.975 126.760 122.820 -0.059 0.000 2.350 86 A HA 0.542 4.862 4.320 0.000 0.000 0.324 86 A C -1.696 175.844 177.584 -0.073 0.000 1.118 86 A CA -0.594 51.450 52.037 0.011 0.000 0.783 86 A CB 0.889 19.896 19.000 0.012 0.000 1.236 86 A HN 0.706 nan 8.150 nan 0.000 0.457 87 Y N 0.529 120.825 120.300 -0.006 0.000 2.446 87 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 87 Y C 0.692 176.595 175.900 0.004 0.000 1.055 87 Y CA -0.531 57.574 58.100 0.009 0.000 1.101 87 Y CB 1.666 40.132 38.460 0.010 0.000 1.221 87 Y HN 0.807 nan 8.280 nan 0.000 0.460 88 E N 0.434 120.722 120.200 0.147 0.000 2.221 88 E HA 0.385 4.735 4.350 0.000 0.000 0.268 88 E C -1.494 175.163 176.600 0.095 0.000 0.933 88 E CA -1.065 55.390 56.400 0.091 0.000 0.809 88 E CB 1.546 31.282 29.700 0.059 0.000 1.190 88 E HN 0.371 nan 8.360 nan 0.000 0.406 89 D N 2.582 123.016 120.400 0.057 0.000 2.411 89 D HA 0.136 4.776 4.640 0.000 0.000 0.225 89 D C -0.387 175.923 176.300 0.017 0.000 1.156 89 D CA 0.072 54.095 54.000 0.038 0.000 0.874 89 D CB 1.233 42.043 40.800 0.017 0.000 1.034 89 D HN 0.540 nan 8.370 nan 0.000 0.502 90 T N -0.827 113.739 114.554 0.019 0.000 2.952 90 T HA 0.463 4.813 4.350 0.000 0.000 0.286 90 T C -2.021 172.603 174.700 -0.127 0.000 1.024 90 T CA -2.093 59.990 62.100 -0.029 0.000 1.029 90 T CB 2.184 71.079 68.868 0.047 0.000 1.094 90 T HN -0.161 nan 8.240 nan 0.000 0.515 91 P HA 0.075 nan 4.420 nan 0.000 0.236 91 P C -0.307 176.661 177.300 -0.553 0.000 1.172 91 P CA 0.811 63.623 63.100 -0.480 0.000 0.759 91 P CB -0.285 31.017 31.700 -0.664 0.000 0.843 92 Y N -1.432 118.887 120.300 0.031 0.000 2.720 92 Y HA 0.474 5.024 4.550 0.000 0.000 0.268 92 Y C 1.505 177.429 175.900 0.040 0.000 1.142 92 Y CA -0.349 57.771 58.100 0.033 0.000 1.193 92 Y CB 0.162 38.642 38.460 0.033 0.000 1.176 92 Y HN -0.066 nan 8.280 nan 0.000 0.542 93 G N 0.637 109.494 108.800 0.095 0.000 2.627 93 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 93 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 93 G C -0.855 174.107 174.900 0.104 0.000 1.331 93 G CA -1.054 44.098 45.100 0.088 0.000 0.891 93 G HN 0.204 nan 8.290 nan 0.000 0.539 94 Q N 0.122 119.989 119.800 0.112 0.000 2.293 94 Q HA 0.607 4.947 4.340 0.000 0.000 0.251 94 Q C 0.416 176.575 176.000 0.265 0.000 0.930 94 Q CA 0.064 55.970 55.803 0.171 0.000 0.893 94 Q CB 1.033 29.841 28.738 0.117 0.000 1.215 94 Q HN 0.495 nan 8.270 nan 0.000 0.425 95 R N 2.280 122.952 120.500 0.286 0.000 2.673 95 R HA 0.402 4.742 4.340 0.000 0.000 0.281 95 R C -2.689 173.634 176.300 0.038 0.000 0.991 95 R CA -2.244 53.976 56.100 0.200 0.000 0.896 95 R CB 1.733 32.108 30.300 0.125 0.000 1.201 95 R HN 0.373 nan 8.270 nan 0.000 0.457 96 P HA -0.001 nan 4.420 nan 0.000 0.267 96 P C -0.019 177.157 177.300 -0.206 0.000 1.209 96 P CA 0.265 63.073 63.100 -0.486 0.000 0.763 96 P CB 0.692 32.192 31.700 -0.334 0.000 0.816 97 L N 3.013 124.121 121.223 -0.191 0.000 2.115 97 L HA 0.151 4.491 4.340 0.000 0.000 0.200 97 L C 0.649 177.497 176.870 -0.037 0.000 1.094 97 L CA 1.441 56.242 54.840 -0.066 0.000 0.769 97 L CB 0.132 42.173 42.059 -0.030 0.000 0.931 97 L HN 0.457 nan 8.230 nan 0.000 0.455 98 T N -3.037 111.496 114.554 -0.035 0.000 2.718 98 T HA 0.445 4.795 4.350 0.000 0.000 0.306 98 T C -1.347 173.380 174.700 0.045 0.000 1.485 98 T CA -0.970 61.148 62.100 0.030 0.000 0.997 98 T CB 2.147 71.053 68.868 0.063 0.000 1.504 98 T HN 0.119 nan 8.240 nan 0.000 0.497 99 E N -0.334 119.951 120.200 0.143 0.000 2.393 99 E HA 0.676 5.026 4.350 0.000 0.000 0.273 99 E C -1.516 175.254 176.600 0.284 0.000 0.918 99 E CA -1.195 55.299 56.400 0.157 0.000 0.773 99 E CB 2.859 32.701 29.700 0.237 0.000 1.275 99 E HN 0.411 nan 8.360 nan 0.000 0.451 100 V N 1.879 121.887 119.914 0.158 0.000 2.407 100 V HA 0.348 4.468 4.120 0.000 0.000 0.291 100 V C -1.044 175.138 176.094 0.147 0.000 1.018 100 V CA -0.690 61.772 62.300 0.269 0.000 0.842 100 V CB 0.321 32.211 31.823 0.111 0.000 0.996 100 V HN 0.617 nan 8.190 nan 0.000 0.426 101 W N 2.514 123.966 121.300 0.253 0.000 2.901 101 W HA 0.753 5.413 4.660 0.000 0.000 0.436 101 W C 0.858 177.463 176.519 0.143 0.000 1.613 101 W CA -0.148 57.273 57.345 0.126 0.000 1.538 101 W CB 0.918 30.351 29.460 -0.045 0.000 1.983 101 W HN 0.605 nan 8.180 nan 0.000 0.692 102 T N -3.150 111.623 114.554 0.366 0.000 2.676 102 T HA 0.383 4.733 4.350 0.000 0.000 0.269 102 T C -0.197 174.409 174.700 -0.157 0.000 0.952 102 T CA -0.508 61.613 62.100 0.036 0.000 1.040 102 T CB 1.592 70.374 68.868 -0.142 0.000 1.352 102 T HN 0.473 nan 8.240 nan 0.000 0.554 103 D N -0.852 119.340 120.400 -0.346 0.000 2.457 103 D HA 0.091 4.731 4.640 0.000 0.000 0.254 103 D C -0.039 175.923 176.300 -0.563 0.000 1.097 103 D CA -0.067 53.736 54.000 -0.329 0.000 0.870 103 D CB 0.583 41.342 40.800 -0.067 0.000 1.253 103 D HN 0.591 nan 8.370 nan 0.000 0.500 104 E N 0.803 120.711 120.200 -0.486 0.000 2.070 104 E HA 0.285 4.635 4.350 0.000 0.000 0.282 104 E C -0.939 175.433 176.600 -0.379 0.000 1.104 104 E CA 0.009 56.235 56.400 -0.290 0.000 0.876 104 E CB 0.474 30.102 29.700 -0.120 0.000 1.055 104 E HN 0.079 nan 8.360 nan 0.000 0.401 105 F N 0.745 120.779 119.950 0.140 0.000 2.507 105 F HA 0.217 4.744 4.527 0.000 0.000 0.327 105 F C 0.746 176.661 175.800 0.192 0.000 1.068 105 F CA -1.059 57.041 58.000 0.168 0.000 0.965 105 F CB 1.238 40.311 39.000 0.121 0.000 1.192 105 F HN 0.417 nan 8.300 nan 0.000 0.476 106 H N 0.940 120.206 119.070 0.325 0.000 2.764 106 H HA 0.019 4.575 4.556 0.000 0.000 0.341 106 H C 1.143 176.561 175.328 0.149 0.000 1.072 106 H CA 0.254 56.434 56.048 0.219 0.000 1.444 106 H CB 1.468 31.392 29.762 0.269 0.000 1.458 106 H HN 0.850 nan 8.280 nan 0.000 0.572 107 S N 2.752 118.318 115.700 -0.222 0.000 2.461 107 S HA -0.204 4.266 4.470 0.000 0.000 0.246 107 S C 1.080 175.510 174.600 -0.284 0.000 1.007 107 S CA 1.690 59.758 58.200 -0.221 0.000 0.976 107 S CB 0.001 63.097 63.200 -0.173 0.000 0.763 107 S HN 0.767 nan 8.310 nan 0.000 0.508 108 E N -0.691 119.217 120.200 -0.488 0.000 2.660 108 E HA 0.367 4.717 4.350 0.000 0.000 0.216 108 E C 0.955 177.492 176.600 -0.105 0.000 0.986 108 E CA -0.194 56.061 56.400 -0.242 0.000 1.037 108 E CB 0.370 29.948 29.700 -0.202 0.000 1.041 108 E HN 0.338 nan 8.360 nan 0.000 0.480 109 L N 1.503 122.673 121.223 -0.088 0.000 2.291 109 L HA -0.080 4.260 4.340 0.000 0.000 0.214 109 L C 1.297 178.100 176.870 -0.112 0.000 1.120 109 L CA 1.573 56.343 54.840 -0.116 0.000 0.799 109 L CB -0.027 41.949 42.059 -0.138 0.000 0.925 109 L HN 0.151 nan 8.230 nan 0.000 0.446 110 D N -1.490 118.846 120.400 -0.107 0.000 2.378 110 D HA -0.174 4.466 4.640 0.000 0.000 0.227 110 D C 1.802 178.056 176.300 -0.076 0.000 1.012 110 D CA 0.501 54.437 54.000 -0.108 0.000 0.905 110 D CB -0.349 40.389 40.800 -0.104 0.000 0.895 110 D HN 0.364 nan 8.370 nan 0.000 0.532 111 R N -0.471 119.994 120.500 -0.059 0.000 2.240 111 R HA 0.085 4.425 4.340 0.000 0.000 0.203 111 R C 1.104 177.388 176.300 -0.026 0.000 1.011 111 R CA 1.028 57.106 56.100 -0.036 0.000 1.007 111 R CB 0.297 30.584 30.300 -0.022 0.000 0.911 111 R HN 0.208 nan 8.270 nan 0.000 0.468 112 T N -0.376 114.159 114.554 -0.033 0.000 3.098 112 T HA 0.249 4.599 4.350 0.000 0.000 0.246 112 T C 0.672 175.353 174.700 -0.032 0.000 0.983 112 T CA 0.062 62.152 62.100 -0.017 0.000 1.094 112 T CB 0.400 69.270 68.868 0.003 0.000 1.035 112 T HN -0.083 nan 8.240 nan 0.000 0.456 113 L N 1.353 122.539 121.223 -0.060 0.000 2.365 113 L HA 0.523 4.863 4.340 0.000 0.000 0.267 113 L C -0.542 176.246 176.870 -0.136 0.000 1.033 113 L CA -0.925 53.862 54.840 -0.089 0.000 0.802 113 L CB 0.804 42.805 42.059 -0.097 0.000 1.267 113 L HN -0.030 nan 8.230 nan 0.000 0.457 114 D N 1.053 121.352 120.400 -0.169 0.000 2.557 114 D HA 0.214 4.854 4.640 0.000 0.000 0.236 114 D C -0.397 175.726 176.300 -0.295 0.000 1.154 114 D CA -0.188 53.699 54.000 -0.188 0.000 0.985 114 D CB 0.696 41.403 40.800 -0.155 0.000 1.010 114 D HN 0.026 nan 8.370 nan 0.000 0.516 115 V N 2.775 122.478 119.914 -0.351 0.000 2.780 115 V HA -0.090 4.030 4.120 0.000 0.000 0.301 115 V C -1.692 174.089 176.094 -0.521 0.000 1.168 115 V CA -0.582 61.371 62.300 -0.577 0.000 1.305 115 V CB -0.368 31.092 31.823 -0.606 0.000 0.858 115 V HN 0.314 nan 8.190 nan 0.000 0.502 116 P HA 0.181 nan 4.420 nan 0.000 0.267 116 P C 0.419 177.655 177.300 -0.106 0.000 1.205 116 P CA 0.047 62.926 63.100 -0.368 0.000 0.765 116 P CB 0.724 32.172 31.700 -0.419 0.000 0.828 117 E N 0.633 120.799 120.200 -0.058 0.000 2.306 117 E HA 0.056 4.406 4.350 0.000 0.000 0.201 117 E C -0.264 176.369 176.600 0.054 0.000 0.874 117 E CA 0.337 56.748 56.400 0.017 0.000 0.972 117 E CB 0.407 30.099 29.700 -0.014 0.000 0.957 117 E HN 0.492 nan 8.360 nan 0.000 0.492 118 D N 0.472 120.894 120.400 0.036 0.000 2.462 118 D HA 0.239 4.879 4.640 0.000 0.000 0.245 118 D C -1.295 175.073 176.300 0.113 0.000 1.122 118 D CA -0.131 53.906 54.000 0.061 0.000 0.864 118 D CB 1.315 42.132 40.800 0.029 0.000 1.098 118 D HN 0.051 nan 8.370 nan 0.000 0.541 119 H N 0.609 119.689 119.070 0.018 0.000 2.851 119 H HA 0.320 4.876 4.556 0.000 0.000 0.372 119 H C -1.674 173.684 175.328 0.050 0.000 1.158 119 H CA -0.699 55.366 56.048 0.028 0.000 1.159 119 H CB 1.834 31.627 29.762 0.052 0.000 1.757 119 H HN 0.044 nan 8.280 nan 0.000 0.546 120 D N 4.640 124.731 120.400 -0.516 0.000 2.462 120 D HA 0.276 4.916 4.640 0.000 0.000 0.249 120 D C -2.008 173.968 176.300 -0.540 0.000 1.117 120 D CA -2.395 51.384 54.000 -0.370 0.000 0.900 120 D CB 1.601 42.297 40.800 -0.174 0.000 1.039 120 D HN 0.364 nan 8.370 nan 0.000 0.516 121 P HA -0.032 nan 4.420 nan 0.000 0.219 121 P C 0.737 178.000 177.300 -0.062 0.000 1.150 121 P CA 0.695 63.706 63.100 -0.148 0.000 0.814 121 P CB 0.490 32.195 31.700 0.009 0.000 0.787 122 D N -0.437 119.924 120.400 -0.065 0.000 2.123 122 D HA -0.074 4.566 4.640 0.000 0.000 0.200 122 D C 1.963 178.248 176.300 -0.026 0.000 0.976 122 D CA 1.329 55.310 54.000 -0.031 0.000 0.831 122 D CB -0.371 40.414 40.800 -0.026 0.000 0.974 122 D HN 0.081 nan 8.370 nan 0.000 0.469 123 A N 1.651 124.445 122.820 -0.044 0.000 1.902 123 A HA -0.034 4.286 4.320 0.000 0.000 0.217 123 A C 2.386 179.967 177.584 -0.005 0.000 1.181 123 A CA 2.024 54.047 52.037 -0.025 0.000 0.623 123 A CB -0.665 18.315 19.000 -0.032 0.000 0.818 123 A HN 0.231 nan 8.150 nan 0.000 0.443 124 A N -0.239 122.577 122.820 -0.008 0.000 1.865 124 A HA -0.235 4.085 4.320 0.000 0.000 0.217 124 A C 2.052 179.661 177.584 0.041 0.000 1.191 124 A CA 1.978 54.041 52.037 0.042 0.000 0.623 124 A CB -0.706 18.355 19.000 0.101 0.000 0.826 124 A HN 0.675 nan 8.150 nan 0.000 0.444 125 E N -0.425 119.794 120.200 0.031 0.000 2.058 125 E HA -0.279 4.071 4.350 0.000 0.000 0.194 125 E C 2.067 178.682 176.600 0.026 0.000 0.997 125 E CA 1.532 57.950 56.400 0.030 0.000 0.801 125 E CB -0.204 29.508 29.700 0.021 0.000 0.746 125 E HN 0.744 nan 8.360 nan 0.000 0.450 126 E N 0.281 120.492 120.200 0.017 0.000 2.058 126 E HA -0.306 4.044 4.350 0.000 0.000 0.194 126 E C 2.211 178.825 176.600 0.023 0.000 0.997 126 E CA 1.526 57.935 56.400 0.016 0.000 0.801 126 E CB -0.107 29.598 29.700 0.007 0.000 0.746 126 E HN 0.328 nan 8.360 nan 0.000 0.450 127 Q N 0.284 120.099 119.800 0.025 0.000 2.135 127 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 127 Q C 2.220 178.243 176.000 0.038 0.000 0.981 127 Q CA 1.762 57.582 55.803 0.029 0.000 0.856 127 Q CB -0.089 28.667 28.738 0.030 0.000 0.902 127 Q HN 0.415 nan 8.270 nan 0.000 0.425 128 I N 0.078 120.673 120.570 0.042 0.000 2.252 128 I HA -0.274 3.896 4.170 0.000 0.000 0.245 128 I C 2.371 178.535 176.117 0.077 0.000 1.102 128 I CA 1.143 62.473 61.300 0.051 0.000 1.385 128 I CB -0.269 37.758 38.000 0.044 0.000 1.064 128 I HN 0.189 nan 8.210 nan 0.000 0.414 129 R N 0.532 121.074 120.500 0.070 0.000 2.090 129 R HA -0.121 4.219 4.340 0.000 0.000 0.228 129 R C 1.731 178.072 176.300 0.067 0.000 1.110 129 R CA 1.220 57.369 56.100 0.081 0.000 0.973 129 R CB -0.406 29.918 30.300 0.040 0.000 0.869 129 R HN 0.332 nan 8.270 nan 0.000 0.440 130 D N 1.069 121.497 120.400 0.047 0.000 2.144 130 D HA -0.089 4.551 4.640 0.000 0.000 0.199 130 D C 1.840 178.173 176.300 0.055 0.000 0.984 130 D CA 1.428 55.450 54.000 0.036 0.000 0.834 130 D CB -0.140 40.675 40.800 0.026 0.000 0.955 130 D HN 0.228 nan 8.370 nan 0.000 0.465 131 A N 0.343 123.204 122.820 0.069 0.000 1.930 131 A HA -0.217 4.103 4.320 0.000 0.000 0.217 131 A C 2.055 179.712 177.584 0.122 0.000 1.175 131 A CA 1.514 53.596 52.037 0.075 0.000 0.627 131 A CB -0.716 18.320 19.000 0.060 0.000 0.815 131 A HN 0.254 nan 8.150 nan 0.000 0.443 132 H N 0.342 119.419 119.070 0.012 0.000 2.353 132 H HA -0.051 4.505 4.556 0.000 0.000 0.300 132 H C 1.826 177.158 175.328 0.007 0.000 1.090 132 H CA 1.908 57.963 56.048 0.010 0.000 1.327 132 H CB -0.269 29.498 29.762 0.008 0.000 1.383 132 H HN 0.636 nan 8.280 nan 0.000 0.508 133 E N -0.190 120.063 120.200 0.087 0.000 2.110 133 E HA -0.112 4.239 4.350 0.000 0.000 0.193 133 E C 2.163 178.787 176.600 0.040 0.000 0.988 133 E CA 0.899 57.298 56.400 -0.002 0.000 0.804 133 E CB -0.092 29.596 29.700 -0.021 0.000 0.745 133 E HN 0.534 nan 8.360 nan 0.000 0.458 134 A N 0.222 123.076 122.820 0.057 0.000 2.168 134 A HA 0.125 4.445 4.320 0.000 0.000 0.215 134 A C 1.788 179.405 177.584 0.056 0.000 1.152 134 A CA 0.970 53.034 52.037 0.046 0.000 0.716 134 A CB -0.429 18.595 19.000 0.039 0.000 0.794 134 A HN 0.360 nan 8.150 nan 0.000 0.465 135 G N -0.807 108.049 108.800 0.093 0.000 2.147 135 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 135 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 135 G C 0.249 175.179 174.900 0.049 0.000 1.005 135 G CA 0.550 45.702 45.100 0.086 0.000 0.713 135 G HN 0.463 nan 8.290 nan 0.000 0.515 136 D N -0.789 119.640 120.400 0.048 0.000 2.369 136 D HA 0.138 4.778 4.640 0.000 0.000 0.211 136 D C 1.229 177.544 176.300 0.026 0.000 1.077 136 D CA -0.274 53.745 54.000 0.032 0.000 0.842 136 D CB 0.405 41.225 40.800 0.033 0.000 0.947 136 D HN 0.423 nan 8.370 nan 0.000 0.509 137 L N 1.422 122.652 121.223 0.012 0.000 2.477 137 L HA 0.291 4.631 4.340 0.000 0.000 0.272 137 L C 1.231 178.087 176.870 -0.023 0.000 1.157 137 L CA 0.197 55.028 54.840 -0.015 0.000 0.889 137 L CB 0.884 42.888 42.059 -0.090 0.000 1.158 137 L HN -0.051 nan 8.230 nan 0.000 0.473 138 G N 4.017 112.834 108.800 0.028 0.000 2.751 138 G HA2 0.064 4.024 3.960 0.000 0.000 0.187 138 G HA3 0.064 4.024 3.960 0.000 0.000 0.187 138 G C -0.188 174.709 174.900 -0.005 0.000 1.733 138 G CA 0.575 45.693 45.100 0.031 0.000 0.898 138 G HN 0.747 nan 8.290 nan 0.000 0.408 139 D N -0.974 119.434 120.400 0.013 0.000 2.525 139 D HA 0.537 5.177 4.640 0.000 0.000 0.249 139 D C -0.790 175.523 176.300 0.021 0.000 1.072 139 D CA -0.786 53.189 54.000 -0.042 0.000 1.067 139 D CB 1.220 41.946 40.800 -0.123 0.000 1.282 139 D HN 0.209 nan 8.370 nan 0.000 0.587 140 L N -0.261 120.935 121.223 -0.044 0.000 2.376 140 L HA 0.581 4.921 4.340 0.000 0.000 0.275 140 L C 0.077 176.889 176.870 -0.097 0.000 0.987 140 L CA -0.710 54.114 54.840 -0.027 0.000 0.828 140 L CB 1.737 43.763 42.059 -0.055 0.000 1.249 140 L HN 0.227 nan 8.230 nan 0.000 0.409 141 R N 3.576 124.049 120.500 -0.045 0.000 2.795 141 R HA 0.755 5.095 4.340 0.000 0.000 0.275 141 R C -1.408 174.831 176.300 -0.103 0.000 0.981 141 R CA -0.995 55.029 56.100 -0.127 0.000 0.917 141 R CB 2.604 32.853 30.300 -0.085 0.000 1.202 141 R HN 0.434 nan 8.270 nan 0.000 0.469 142 L N 2.597 123.730 121.223 -0.149 0.000 2.307 142 L HA 0.455 4.796 4.340 0.000 0.000 0.284 142 L C -0.154 176.651 176.870 -0.108 0.000 1.023 142 L CA -1.076 53.672 54.840 -0.153 0.000 0.810 142 L CB 1.488 43.430 42.059 -0.195 0.000 1.231 142 L HN 0.358 nan 8.230 nan 0.000 0.423 143 I N 2.457 122.938 120.570 -0.148 0.000 2.452 143 I HA 0.168 4.338 4.170 0.000 0.000 0.287 143 I C 0.297 176.381 176.117 -0.055 0.000 1.079 143 I CA 0.422 61.662 61.300 -0.101 0.000 1.387 143 I CB 0.625 38.488 38.000 -0.227 0.000 1.404 143 I HN 0.598 nan 8.210 nan 0.000 0.522 144 T N 6.342 120.919 114.554 0.037 0.000 2.887 144 T HA 0.528 4.878 4.350 0.000 0.000 0.288 144 T C -0.330 174.448 174.700 0.131 0.000 1.021 144 T CA -0.565 61.580 62.100 0.074 0.000 1.000 144 T CB 2.137 71.054 68.868 0.083 0.000 1.034 144 T HN 0.672 nan 8.240 nan 0.000 0.467 145 H N -0.259 118.840 119.070 0.049 0.000 2.895 145 H HA 0.651 5.207 4.556 0.000 0.000 0.373 145 H C -0.765 174.563 175.328 0.000 0.000 1.174 145 H CA -0.857 55.219 56.048 0.047 0.000 1.144 145 H CB 1.541 31.362 29.762 0.098 0.000 1.793 145 H HN 0.707 nan 8.280 nan 0.000 0.551 146 T N -0.653 113.959 114.554 0.096 0.000 2.862 146 T HA 0.454 4.804 4.350 0.000 0.000 0.276 146 T C 0.100 174.904 174.700 0.174 0.000 0.974 146 T CA -0.769 61.345 62.100 0.024 0.000 0.966 146 T CB 1.232 70.154 68.868 0.090 0.000 1.072 146 T HN 0.362 nan 8.240 nan 0.000 0.538 147 V N 2.634 122.611 119.914 0.104 0.000 2.271 147 V HA 0.279 4.399 4.120 0.000 0.000 0.259 147 V C -1.888 174.293 176.094 0.145 0.000 1.030 147 V CA -1.496 60.861 62.300 0.097 0.000 0.957 147 V CB 0.409 32.180 31.823 -0.086 0.000 1.186 147 V HN 0.730 nan 8.190 nan 0.000 0.471 148 P HA -0.142 nan 4.420 nan 0.000 0.222 148 P C 1.196 178.497 177.300 0.002 0.000 1.142 148 P CA 1.170 64.273 63.100 0.006 0.000 0.788 148 P CB 0.337 32.021 31.700 -0.027 0.000 0.767 149 D N -0.976 119.475 120.400 0.085 0.000 2.178 149 D HA -0.070 4.570 4.640 0.000 0.000 0.202 149 D C 1.958 178.294 176.300 0.060 0.000 0.974 149 D CA 1.162 55.210 54.000 0.081 0.000 0.841 149 D CB -0.390 40.504 40.800 0.157 0.000 0.953 149 D HN 0.038 nan 8.370 nan 0.000 0.478 150 A N 0.192 123.053 122.820 0.069 0.000 2.019 150 A HA -0.063 4.257 4.320 0.000 0.000 0.219 150 A C 1.152 178.772 177.584 0.061 0.000 1.164 150 A CA 0.600 52.676 52.037 0.066 0.000 0.644 150 A CB 0.014 19.056 19.000 0.071 0.000 0.805 150 A HN 0.087 nan 8.150 nan 0.000 0.449 151 V N 0.654 120.591 119.914 0.039 0.000 2.334 151 V HA 0.189 4.309 4.120 0.000 0.000 0.267 151 V C -1.808 174.255 176.094 -0.052 0.000 1.040 151 V CA -1.019 61.291 62.300 0.016 0.000 0.866 151 V CB 1.111 32.932 31.823 -0.003 0.000 1.019 151 V HN 0.201 nan 8.190 nan 0.000 0.468 152 P HA -0.046 nan 4.420 nan 0.000 0.217 152 P C 1.663 178.871 177.300 -0.153 0.000 1.151 152 P CA 0.969 64.026 63.100 -0.071 0.000 0.828 152 P CB 0.283 31.961 31.700 -0.037 0.000 0.788 153 S N -1.012 114.534 115.700 -0.257 0.000 2.474 153 S HA -0.015 4.455 4.470 0.000 0.000 0.235 153 S C 0.920 175.252 174.600 -0.446 0.000 0.997 153 S CA 0.565 58.461 58.200 -0.506 0.000 0.949 153 S CB -0.549 61.940 63.200 -1.185 0.000 0.766 153 S HN -0.053 nan 8.310 nan 0.000 0.517 154 V N 3.219 122.946 119.914 -0.312 0.000 2.383 154 V HA 0.186 4.306 4.120 0.000 0.000 0.275 154 V C -1.559 174.425 176.094 -0.183 0.000 1.036 154 V CA -1.568 60.576 62.300 -0.260 0.000 0.889 154 V CB 1.190 32.769 31.823 -0.407 0.000 0.985 154 V HN 0.124 nan 8.190 nan 0.000 0.459 155 P HA -0.102 nan 4.420 nan 0.000 0.215 155 P C 0.267 177.526 177.300 -0.068 0.000 1.157 155 P CA 0.775 63.824 63.100 -0.085 0.000 0.863 155 P CB 0.057 31.720 31.700 -0.061 0.000 0.787 156 K N 0.541 120.900 120.400 -0.069 0.000 2.485 156 K HA 0.036 4.356 4.320 0.000 0.000 0.277 156 K C 0.314 176.895 176.600 -0.031 0.000 0.990 156 K CA 0.446 56.710 56.287 -0.039 0.000 0.994 156 K CB 0.616 33.106 32.500 -0.017 0.000 0.906 156 K HN 0.024 nan 8.250 nan 0.000 0.488 157 K N 1.319 121.720 120.400 0.003 0.000 2.399 157 K HA 0.008 4.328 4.320 0.000 0.000 0.196 157 K C 0.144 176.781 176.600 0.062 0.000 1.117 157 K CA -0.083 56.224 56.287 0.032 0.000 0.965 157 K CB 0.458 32.969 32.500 0.019 0.000 0.983 157 K HN 0.528 nan 8.250 nan 0.000 0.531 158 K N 3.377 123.803 120.400 0.045 0.000 2.395 158 K HA 0.068 4.388 4.320 0.000 0.000 0.283 158 K C -2.574 174.083 176.600 0.095 0.000 1.068 158 K CA -1.506 54.812 56.287 0.052 0.000 1.039 158 K CB 0.307 32.828 32.500 0.034 0.000 0.924 158 K HN -0.220 nan 8.250 nan 0.000 0.468 159 P HA -0.025 nan 4.420 nan 0.000 0.269 159 P C -1.223 176.178 177.300 0.168 0.000 1.217 159 P CA 0.070 63.286 63.100 0.193 0.000 0.783 159 P CB 0.494 32.312 31.700 0.197 0.000 0.898 160 D N 1.071 121.592 120.400 0.203 0.000 2.392 160 D HA 0.216 4.856 4.640 0.000 0.000 0.228 160 D C -0.350 176.040 176.300 0.149 0.000 1.074 160 D CA -0.143 53.947 54.000 0.150 0.000 0.838 160 D CB 0.847 41.725 40.800 0.131 0.000 1.067 160 D HN -0.045 nan 8.370 nan 0.000 0.511 161 V N 3.774 123.770 119.914 0.137 0.000 2.607 161 V HA 0.566 4.686 4.120 0.000 0.000 0.289 161 V C 0.533 176.697 176.094 0.117 0.000 1.053 161 V CA -0.364 62.026 62.300 0.149 0.000 0.996 161 V CB 1.045 32.954 31.823 0.144 0.000 0.995 161 V HN 0.516 nan 8.190 nan 0.000 0.476 162 M N 1.803 121.476 119.600 0.122 0.000 2.373 162 M HA 0.598 5.078 4.480 0.000 0.000 0.290 162 M C -1.087 175.300 176.300 0.146 0.000 1.143 162 M CA -0.575 54.803 55.300 0.131 0.000 0.949 162 M CB 1.997 34.672 32.600 0.124 0.000 1.756 162 M HN 0.583 nan 8.290 nan 0.000 0.494 163 E N 1.419 121.724 120.200 0.174 0.000 2.343 163 E HA 0.585 4.935 4.350 0.000 0.000 0.269 163 E C -1.123 175.598 176.600 0.203 0.000 1.047 163 E CA 0.034 56.526 56.400 0.154 0.000 0.874 163 E CB 1.342 31.152 29.700 0.183 0.000 1.033 163 E HN 0.725 nan 8.360 nan 0.000 0.409 164 T N 3.700 118.260 114.554 0.011 0.000 2.991 164 T HA 0.236 4.586 4.350 0.000 0.000 0.303 164 T C -0.524 173.820 174.700 -0.593 0.000 1.015 164 T CA -0.681 61.291 62.100 -0.213 0.000 1.007 164 T CB 1.253 70.123 68.868 0.002 0.000 1.034 164 T HN 0.461 nan 8.240 nan 0.000 0.446 165 R N 1.972 121.648 120.500 -1.373 0.000 2.694 165 R HA 0.489 4.829 4.340 0.000 0.000 0.268 165 R C -0.888 175.051 176.300 -0.602 0.000 1.061 165 R CA -0.183 55.292 56.100 -1.042 0.000 1.133 165 R CB 0.365 29.740 30.300 -1.543 0.000 1.020 165 R HN 0.408 nan 8.270 nan 0.000 0.475 166 V N 3.163 122.853 119.914 -0.373 0.000 2.384 166 V HA 0.527 4.647 4.120 0.000 0.000 0.287 166 V C 0.422 176.416 176.094 -0.167 0.000 1.020 166 V CA -0.456 61.710 62.300 -0.223 0.000 0.850 166 V CB 1.511 33.236 31.823 -0.162 0.000 0.987 166 V HN 0.962 nan 8.190 nan 0.000 0.436 167 G N 2.058 110.785 108.800 -0.122 0.000 2.481 167 G HA2 0.860 4.820 3.960 0.000 0.000 0.315 167 G HA3 0.860 4.820 3.960 0.000 0.000 0.315 167 G C -0.136 174.731 174.900 -0.055 0.000 1.231 167 G CA 0.005 45.055 45.100 -0.084 0.000 0.968 167 G HN 1.166 nan 8.290 nan 0.000 0.482 168 G N -0.592 108.178 108.800 -0.049 0.000 2.539 168 G HA2 0.588 4.548 3.960 0.000 0.000 0.138 168 G HA3 0.588 4.548 3.960 0.000 0.000 0.138 168 G C 0.571 175.443 174.900 -0.047 0.000 1.148 168 G CA 0.657 45.725 45.100 -0.053 0.000 1.057 168 G HN 1.243 nan 8.290 nan 0.000 0.511 169 G N 0.262 109.032 108.800 -0.050 0.000 2.961 169 G HA2 0.430 4.390 3.960 0.000 0.000 0.150 169 G HA3 0.430 4.390 3.960 0.000 0.000 0.150 169 G C 1.047 175.935 174.900 -0.021 0.000 1.864 169 G CA 1.404 46.482 45.100 -0.036 0.000 0.992 169 G HN 1.784 nan 8.290 nan 0.000 0.458 170 S N -0.318 115.378 115.700 -0.007 0.000 2.585 170 S HA 0.210 4.680 4.470 0.000 0.000 0.273 170 S C 1.610 176.219 174.600 0.015 0.000 1.339 170 S CA 0.007 58.215 58.200 0.014 0.000 1.028 170 S CB 1.555 64.777 63.200 0.037 0.000 0.906 170 S HN 1.160 nan 8.310 nan 0.000 0.528 171 V N 0.114 120.029 119.914 0.001 0.000 2.568 171 V HA -0.142 3.978 4.120 0.000 0.000 0.253 171 V C 2.176 178.283 176.094 0.022 0.000 1.072 171 V CA 2.048 64.306 62.300 -0.069 0.000 1.084 171 V CB -1.797 29.864 31.823 -0.269 0.000 0.676 171 V HN 0.822 nan 8.190 nan 0.000 0.469 172 S N 0.314 116.131 115.700 0.195 0.000 2.357 172 S HA -0.154 4.316 4.470 0.000 0.000 0.221 172 S C 1.790 176.448 174.600 0.096 0.000 1.031 172 S CA 1.507 59.839 58.200 0.220 0.000 0.982 172 S CB -0.483 62.824 63.200 0.178 0.000 0.853 172 S HN 0.676 nan 8.310 nan 0.000 0.458 173 D N 1.311 121.746 120.400 0.059 0.000 2.144 173 D HA -0.104 4.536 4.640 0.000 0.000 0.199 173 D C 2.115 178.440 176.300 0.042 0.000 0.984 173 D CA 0.908 54.926 54.000 0.030 0.000 0.834 173 D CB -0.187 40.613 40.800 -0.001 0.000 0.955 173 D HN 0.536 nan 8.370 nan 0.000 0.465 174 R N 0.548 121.069 120.500 0.036 0.000 2.240 174 R HA 0.101 4.441 4.340 0.000 0.000 0.203 174 R C 2.343 178.673 176.300 0.050 0.000 1.011 174 R CA 0.293 56.430 56.100 0.062 0.000 1.007 174 R CB -0.555 29.757 30.300 0.020 0.000 0.911 174 R HN 0.158 nan 8.270 nan 0.000 0.468 175 L N 1.114 122.357 121.223 0.034 0.000 2.027 175 L HA -0.133 4.207 4.340 0.000 0.000 0.206 175 L C 1.400 178.285 176.870 0.025 0.000 1.074 175 L CA 1.734 56.587 54.840 0.023 0.000 0.745 175 L CB -0.291 41.802 42.059 0.056 0.000 0.898 175 L HN 0.255 nan 8.230 nan 0.000 0.433 176 D N -1.151 119.278 120.400 0.047 0.000 2.117 176 D HA -0.259 4.381 4.640 0.000 0.000 0.197 176 D C 1.924 178.259 176.300 0.057 0.000 0.987 176 D CA 1.447 55.472 54.000 0.043 0.000 0.829 176 D CB -0.183 40.643 40.800 0.044 0.000 0.961 176 D HN 0.463 nan 8.370 nan 0.000 0.460 177 H N 1.271 120.319 119.070 -0.037 0.000 2.319 177 H HA -0.061 4.495 4.556 0.000 0.000 0.299 177 H C 1.868 177.156 175.328 -0.067 0.000 1.092 177 H CA 2.093 58.110 56.048 -0.052 0.000 1.302 177 H CB -0.335 29.390 29.762 -0.061 0.000 1.373 177 H HN 0.060 nan 8.280 nan 0.000 0.497 178 A N 0.731 123.452 122.820 -0.165 0.000 1.858 178 A HA -0.121 4.199 4.320 0.000 0.000 0.216 178 A C 2.740 180.215 177.584 -0.182 0.000 1.190 178 A CA 1.644 53.539 52.037 -0.237 0.000 0.617 178 A CB -1.092 17.821 19.000 -0.145 0.000 0.827 178 A HN 0.464 nan 8.150 nan 0.000 0.443 179 L N -0.455 120.709 121.223 -0.098 0.000 2.013 179 L HA -0.261 4.079 4.340 0.000 0.000 0.212 179 L C 2.270 179.097 176.870 -0.072 0.000 1.073 179 L CA 1.713 56.513 54.840 -0.067 0.000 0.753 179 L CB -0.784 41.260 42.059 -0.026 0.000 0.890 179 L HN 0.347 nan 8.230 nan 0.000 0.432 180 D N 0.116 120.476 120.400 -0.067 0.000 2.123 180 D HA -0.177 4.463 4.640 0.000 0.000 0.196 180 D C 2.256 178.504 176.300 -0.086 0.000 0.992 180 D CA 1.297 55.265 54.000 -0.053 0.000 0.833 180 D CB -0.127 40.665 40.800 -0.014 0.000 0.954 180 D HN 0.322 nan 8.370 nan 0.000 0.455 181 I N 0.488 120.960 120.570 -0.163 0.000 2.127 181 I HA -0.259 3.911 4.170 0.000 0.000 0.241 181 I C 2.458 178.500 176.117 -0.126 0.000 1.075 181 I CA 0.787 61.979 61.300 -0.180 0.000 1.334 181 I CB -0.409 37.404 38.000 -0.313 0.000 1.040 181 I HN -0.089 nan 8.210 nan 0.000 0.405 182 V N 0.763 120.596 119.914 -0.134 0.000 2.287 182 V HA -0.254 3.866 4.120 0.000 0.000 0.248 182 V C 2.514 178.570 176.094 -0.063 0.000 1.053 182 V CA 1.769 64.007 62.300 -0.103 0.000 1.027 182 V CB -0.821 30.933 31.823 -0.116 0.000 0.646 182 V HN 0.406 nan 8.190 nan 0.000 0.447 183 E N 0.649 120.818 120.200 -0.051 0.000 2.065 183 E HA -0.253 4.097 4.350 0.000 0.000 0.201 183 E C 1.897 178.479 176.600 -0.030 0.000 1.016 183 E CA 1.881 58.263 56.400 -0.030 0.000 0.818 183 E CB -0.696 28.991 29.700 -0.022 0.000 0.749 183 E HN 0.693 nan 8.360 nan 0.000 0.453 184 D N -0.668 119.714 120.400 -0.030 0.000 2.137 184 D HA -0.143 4.497 4.640 0.000 0.000 0.193 184 D C 1.620 177.908 176.300 -0.021 0.000 0.993 184 D CA 2.024 56.012 54.000 -0.020 0.000 0.846 184 D CB -0.194 40.598 40.800 -0.014 0.000 0.990 184 D HN 0.434 nan 8.370 nan 0.000 0.448 185 G N -2.586 106.204 108.800 -0.017 0.000 4.211 185 G HA2 0.309 4.269 3.960 0.000 0.000 0.192 185 G HA3 0.309 4.269 3.960 0.000 0.000 0.192 185 G C 0.919 175.827 174.900 0.013 0.000 0.951 185 G CA 0.624 45.718 45.100 -0.009 0.000 0.804 185 G HN 0.581 nan 8.290 nan 0.000 0.489 186 G N 0.320 109.121 108.800 0.002 0.000 2.168 186 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 186 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 186 G C 0.115 175.105 174.900 0.149 0.000 0.997 186 G CA 0.791 45.903 45.100 0.020 0.000 0.708 186 G HN 0.813 nan 8.290 nan 0.000 0.520 187 E N 1.490 121.757 120.200 0.112 0.000 2.257 187 E HA 0.428 4.778 4.350 0.000 0.000 0.278 187 E C 0.554 177.282 176.600 0.213 0.000 1.049 187 E CA -0.563 55.915 56.400 0.130 0.000 0.876 187 E CB 0.249 29.977 29.700 0.048 0.000 1.035 187 E HN 0.638 nan 8.360 nan 0.000 0.419 188 H N 1.448 120.548 119.070 0.051 0.000 2.980 188 H HA 0.767 5.323 4.556 0.000 0.000 0.367 188 H C -1.523 173.897 175.328 0.152 0.000 1.206 188 H CA -1.163 54.929 56.048 0.074 0.000 1.126 188 H CB 1.105 30.914 29.762 0.079 0.000 1.838 188 H HN 0.422 nan 8.280 nan 0.000 0.552 189 A N 1.400 124.209 122.820 -0.018 0.000 2.435 189 A HA 0.446 4.766 4.320 0.000 0.000 0.296 189 A C 1.184 178.309 177.584 -0.765 0.000 1.147 189 A CA -0.566 51.304 52.037 -0.277 0.000 0.775 189 A CB 1.661 20.568 19.000 -0.154 0.000 1.340 189 A HN 0.822 nan 8.150 nan 0.000 0.427 190 M N 0.758 119.721 119.600 -1.062 0.000 2.202 190 M HA -0.177 4.303 4.480 0.000 0.000 0.262 190 M C 1.241 177.301 176.300 -0.400 0.000 1.063 190 M CA 2.017 56.764 55.300 -0.923 0.000 1.097 190 M CB -0.358 31.887 32.600 -0.590 0.000 1.382 190 M HN 0.781 nan 8.290 nan 0.000 0.413 191 N N 0.615 119.136 118.700 -0.297 0.000 2.120 191 N HA -0.168 4.572 4.740 0.000 0.000 0.188 191 N C 1.144 176.557 175.510 -0.162 0.000 1.024 191 N CA 1.923 54.865 53.050 -0.181 0.000 0.852 191 N CB -0.688 37.713 38.487 -0.144 0.000 1.003 191 N HN 0.482 nan 8.380 nan 0.000 0.424 192 D N 0.453 120.750 120.400 -0.172 0.000 2.149 192 D HA -0.083 4.557 4.640 0.000 0.000 0.198 192 D C 1.781 177.983 176.300 -0.162 0.000 0.990 192 D CA 0.866 54.794 54.000 -0.119 0.000 0.839 192 D CB -0.039 40.731 40.800 -0.050 0.000 0.948 192 D HN 0.287 nan 8.370 nan 0.000 0.460 193 I N -1.551 118.866 120.570 -0.254 0.000 2.729 193 I HA 0.075 4.245 4.170 0.000 0.000 0.256 193 I C 0.421 176.155 176.117 -0.638 0.000 1.115 193 I CA 0.433 61.465 61.300 -0.447 0.000 1.446 193 I CB 0.082 37.757 38.000 -0.541 0.000 1.176 193 I HN -0.173 nan 8.210 nan 0.000 0.446 194 F N -0.208 119.647 119.950 -0.159 0.000 2.518 194 F HA 0.671 5.198 4.527 0.000 0.000 0.338 194 F C 0.326 176.038 175.800 -0.147 0.000 1.065 194 F CA -0.863 57.051 58.000 -0.144 0.000 1.012 194 F CB 1.016 39.906 39.000 -0.182 0.000 1.297 194 F HN -0.271 nan 8.300 nan 0.000 0.489 195 R N 0.665 121.225 120.500 0.100 0.000 2.604 195 R HA 0.726 5.066 4.340 0.000 0.000 0.281 195 R C -1.446 174.843 176.300 -0.018 0.000 1.020 195 R CA -0.700 55.400 56.100 -0.000 0.000 0.899 195 R CB 1.569 31.854 30.300 -0.024 0.000 1.205 195 R HN 0.820 nan 8.270 nan 0.000 0.450 196 A N 2.107 124.897 122.820 -0.051 0.000 2.567 196 A HA 0.404 4.724 4.320 0.000 0.000 0.240 196 A C 1.270 178.808 177.584 -0.077 0.000 1.053 196 A CA 1.214 53.212 52.037 -0.065 0.000 0.755 196 A CB -0.556 18.409 19.000 -0.058 0.000 0.978 196 A HN 1.559 nan 8.150 nan 0.000 0.507 197 G N 1.700 110.434 108.800 -0.110 0.000 2.213 197 G HA2 -0.170 3.790 3.960 0.000 0.000 0.226 197 G HA3 -0.170 3.790 3.960 0.000 0.000 0.226 197 G C 0.052 174.782 174.900 -0.284 0.000 0.992 197 G CA 0.317 45.317 45.100 -0.167 0.000 0.632 197 G HN 0.844 nan 8.290 nan 0.000 0.511 198 E N -0.506 119.575 120.200 -0.198 0.000 2.314 198 E HA 0.542 4.892 4.350 0.000 0.000 0.262 198 E C -0.651 175.802 176.600 -0.245 0.000 1.093 198 E CA -0.675 55.612 56.400 -0.188 0.000 0.908 198 E CB 0.802 30.520 29.700 0.030 0.000 1.091 198 E HN 0.364 nan 8.360 nan 0.000 0.425 199 Y N 0.184 120.532 120.300 0.080 0.000 2.320 199 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 199 Y C 0.282 176.242 175.900 0.100 0.000 1.055 199 Y CA -0.777 57.365 58.100 0.069 0.000 1.143 199 Y CB 1.517 40.012 38.460 0.058 0.000 1.193 199 Y HN 0.463 nan 8.280 nan 0.000 0.477 200 A N 2.209 125.172 122.820 0.239 0.000 2.386 200 A HA 0.650 4.970 4.320 0.000 0.000 0.308 200 A C -1.461 176.225 177.584 0.170 0.000 1.128 200 A CA -0.899 51.246 52.037 0.179 0.000 0.789 200 A CB 1.112 20.113 19.000 0.001 0.000 1.325 200 A HN 0.634 nan 8.150 nan 0.000 0.437 201 D N 0.985 121.485 120.400 0.165 0.000 2.381 201 D HA 0.467 5.107 4.640 0.000 0.000 0.235 201 D C -0.839 175.568 176.300 0.179 0.000 1.068 201 D CA 0.070 54.157 54.000 0.145 0.000 0.832 201 D CB 1.644 42.518 40.800 0.122 0.000 1.101 201 D HN 0.152 nan 8.370 nan 0.000 0.515 202 V N 1.837 121.793 119.914 0.070 0.000 2.350 202 V HA 0.669 4.789 4.120 0.000 0.000 0.276 202 V C 0.442 176.483 176.094 -0.089 0.000 1.028 202 V CA -0.800 61.450 62.300 -0.082 0.000 0.860 202 V CB 1.120 32.819 31.823 -0.206 0.000 0.990 202 V HN 0.628 nan 8.190 nan 0.000 0.453 203 A N 3.823 126.536 122.820 -0.178 0.000 2.312 203 A HA 1.008 5.328 4.320 0.000 0.000 0.328 203 A C 0.303 177.686 177.584 -0.334 0.000 1.158 203 A CA 0.034 51.873 52.037 -0.329 0.000 0.821 203 A CB 1.560 20.096 19.000 -0.774 0.000 1.170 203 A HN 1.280 nan 8.150 nan 0.000 0.490 204 G N -0.917 107.720 108.800 -0.271 0.000 2.601 204 G HA2 0.512 4.472 3.960 0.000 0.000 0.291 204 G HA3 0.512 4.472 3.960 0.000 0.000 0.291 204 G C -1.732 173.039 174.900 -0.215 0.000 1.456 204 G CA -0.438 44.518 45.100 -0.241 0.000 0.804 204 G HN 0.943 nan 8.290 nan 0.000 0.499 205 V N 2.271 122.048 119.914 -0.228 0.000 2.348 205 V HA 0.409 4.529 4.120 0.000 0.000 0.270 205 V C 1.237 177.193 176.094 -0.230 0.000 1.037 205 V CA -0.052 62.077 62.300 -0.285 0.000 0.872 205 V CB 0.503 32.057 31.823 -0.448 0.000 1.002 205 V HN 1.126 nan 8.190 nan 0.000 0.464 206 T N 3.307 117.750 114.554 -0.185 0.000 2.709 206 T HA 0.055 4.405 4.350 0.000 0.000 0.345 206 T C 0.206 174.853 174.700 -0.089 0.000 1.086 206 T CA -0.346 61.674 62.100 -0.134 0.000 1.084 206 T CB 0.189 68.978 68.868 -0.131 0.000 1.000 206 T HN 0.595 nan 8.240 nan 0.000 0.549 207 K N 0.984 121.347 120.400 -0.062 0.000 2.448 207 K HA 0.356 4.676 4.320 0.000 0.000 0.278 207 K C 0.856 177.443 176.600 -0.022 0.000 1.009 207 K CA -0.094 56.182 56.287 -0.019 0.000 0.995 207 K CB 0.308 32.789 32.500 -0.031 0.000 0.917 207 K HN 0.800 nan 8.250 nan 0.000 0.481 208 G N 2.153 110.971 108.800 0.029 0.000 2.370 208 G HA2 0.111 4.071 3.960 0.000 0.000 0.272 208 G HA3 0.111 4.071 3.960 0.000 0.000 0.272 208 G C -0.065 174.801 174.900 -0.057 0.000 1.208 208 G CA -0.516 44.575 45.100 -0.015 0.000 0.856 208 G HN 0.605 nan 8.290 nan 0.000 0.500 209 K N 2.181 122.535 120.400 -0.077 0.000 2.506 209 K HA 0.314 4.634 4.320 0.000 0.000 0.204 209 K C 1.382 177.949 176.600 -0.055 0.000 1.045 209 K CA 0.035 56.284 56.287 -0.062 0.000 1.074 209 K CB 1.000 33.462 32.500 -0.064 0.000 0.842 209 K HN 0.891 nan 8.250 nan 0.000 0.514 210 G N 2.148 110.909 108.800 -0.064 0.000 2.574 210 G HA2 -0.370 3.590 3.960 0.000 0.000 0.282 210 G HA3 -0.370 3.590 3.960 0.000 0.000 0.282 210 G C 0.071 174.956 174.900 -0.025 0.000 1.257 210 G CA 0.302 45.373 45.100 -0.049 0.000 0.956 210 G HN 0.329 nan 8.290 nan 0.000 0.560 211 T N -0.995 113.552 114.554 -0.011 0.000 2.856 211 T HA 0.671 5.021 4.350 0.000 0.000 0.292 211 T C -0.229 174.475 174.700 0.007 0.000 0.980 211 T CA -0.106 61.999 62.100 0.008 0.000 1.091 211 T CB 1.907 70.785 68.868 0.016 0.000 0.936 211 T HN 0.761 nan 8.240 nan 0.000 0.503 212 Q N 1.055 120.865 119.800 0.017 0.000 2.456 212 Q HA 0.563 4.903 4.340 0.000 0.000 0.284 212 Q C 0.226 176.252 176.000 0.045 0.000 1.061 212 Q CA -0.828 54.985 55.803 0.015 0.000 0.799 212 Q CB 2.261 30.993 28.738 -0.009 0.000 1.445 212 Q HN 0.980 nan 8.270 nan 0.000 0.411 213 G N 0.650 109.481 108.800 0.051 0.000 2.616 213 G HA2 0.313 4.273 3.960 0.000 0.000 0.268 213 G HA3 0.313 4.273 3.960 0.000 0.000 0.268 213 G C -1.833 173.144 174.900 0.128 0.000 1.213 213 G CA -0.931 44.220 45.100 0.085 0.000 0.926 213 G HN 0.316 nan 8.290 nan 0.000 0.523 214 P HA -0.073 nan 4.420 nan 0.000 0.218 214 P C 2.060 179.496 177.300 0.226 0.000 1.149 214 P CA 0.311 63.595 63.100 0.306 0.000 0.817 214 P CB 0.133 31.965 31.700 0.219 0.000 0.785 215 V N 0.553 120.547 119.914 0.135 0.000 2.255 215 V HA -0.279 3.841 4.120 0.000 0.000 0.247 215 V C 2.520 178.656 176.094 0.070 0.000 1.051 215 V CA 2.098 64.457 62.300 0.097 0.000 1.018 215 V CB -0.943 30.923 31.823 0.070 0.000 0.641 215 V HN 0.146 nan 8.190 nan 0.000 0.445 216 K N -0.184 120.242 120.400 0.043 0.000 2.031 216 K HA -0.158 4.162 4.320 0.000 0.000 0.205 216 K C 2.427 179.000 176.600 -0.045 0.000 1.049 216 K CA 1.349 57.637 56.287 0.000 0.000 0.939 216 K CB -0.139 32.356 32.500 -0.009 0.000 0.717 216 K HN 0.240 nan 8.250 nan 0.000 0.438 217 R N -0.981 119.481 120.500 -0.065 0.000 2.092 217 R HA -0.117 4.223 4.340 0.000 0.000 0.231 217 R C 0.879 176.894 176.300 -0.476 0.000 1.119 217 R CA 1.854 57.790 56.100 -0.273 0.000 0.970 217 R CB -0.002 30.141 30.300 -0.261 0.000 0.864 217 R HN 0.321 nan 8.270 nan 0.000 0.440 218 W N -1.517 119.792 121.300 0.016 0.000 2.870 218 W HA 0.372 5.032 4.660 0.000 0.000 0.358 218 W C 0.654 177.179 176.519 0.010 0.000 1.043 218 W CA 0.200 57.553 57.345 0.014 0.000 1.692 218 W CB 0.913 30.383 29.460 0.017 0.000 1.100 218 W HN 0.246 nan 8.180 nan 0.000 0.557 219 G N 1.857 110.758 108.800 0.169 0.000 2.225 219 G HA2 -0.202 3.758 3.960 0.000 0.000 0.264 219 G HA3 -0.202 3.758 3.960 0.000 0.000 0.264 219 G C 0.017 174.988 174.900 0.118 0.000 1.060 219 G CA 0.064 45.231 45.100 0.111 0.000 0.833 219 G HN 0.403 nan 8.290 nan 0.000 0.498 220 V N -2.984 117.011 119.914 0.135 0.000 2.953 220 V HA 0.691 4.811 4.120 0.000 0.000 0.304 220 V C 0.829 176.966 176.094 0.072 0.000 1.073 220 V CA -0.837 61.521 62.300 0.097 0.000 1.064 220 V CB 1.157 33.037 31.823 0.095 0.000 1.047 220 V HN 0.459 nan 8.190 nan 0.000 0.478 221 Q N 1.129 120.961 119.800 0.054 0.000 2.584 221 Q HA 0.332 4.672 4.340 0.000 0.000 0.218 221 Q C -0.320 175.712 176.000 0.054 0.000 1.079 221 Q CA -0.248 55.584 55.803 0.048 0.000 1.008 221 Q CB 0.618 29.378 28.738 0.038 0.000 1.267 221 Q HN 0.707 nan 8.270 nan 0.000 0.586 222 K N 0.897 121.330 120.400 0.055 0.000 2.106 222 K HA 0.356 4.676 4.320 0.000 0.000 0.246 222 K C -0.330 176.314 176.600 0.072 0.000 0.987 222 K CA -0.929 55.397 56.287 0.064 0.000 0.904 222 K CB 0.857 33.393 32.500 0.059 0.000 1.071 222 K HN 0.321 nan 8.250 nan 0.000 0.453 223 R N 1.922 122.478 120.500 0.093 0.000 2.537 223 R HA 0.090 4.430 4.340 0.000 0.000 0.280 223 R C 0.085 176.459 176.300 0.123 0.000 1.058 223 R CA 0.138 56.309 56.100 0.118 0.000 1.057 223 R CB 0.226 30.627 30.300 0.168 0.000 0.973 223 R HN 0.352 nan 8.270 nan 0.000 0.438 224 K N 0.942 121.431 120.400 0.148 0.000 2.123 224 K HA 0.388 4.708 4.320 0.000 0.000 0.248 224 K C 1.013 177.678 176.600 0.107 0.000 0.969 224 K CA -0.024 56.335 56.287 0.120 0.000 0.882 224 K CB 1.401 33.963 32.500 0.103 0.000 1.080 224 K HN 0.720 nan 8.250 nan 0.000 0.441 225 G N 2.163 110.986 108.800 0.040 0.000 2.685 225 G HA2 -0.444 3.516 3.960 0.000 0.000 0.329 225 G HA3 -0.444 3.516 3.960 0.000 0.000 0.329 225 G C 1.053 175.911 174.900 -0.070 0.000 1.271 225 G CA 1.158 46.244 45.100 -0.024 0.000 1.003 225 G HN 0.674 nan 8.290 nan 0.000 0.549 226 K N -0.037 120.241 120.400 -0.203 0.000 2.211 226 K HA -0.079 4.241 4.320 0.000 0.000 0.203 226 K C 2.315 178.815 176.600 -0.167 0.000 1.050 226 K CA 1.663 57.823 56.287 -0.212 0.000 0.945 226 K CB -0.233 32.098 32.500 -0.281 0.000 0.732 226 K HN 0.675 nan 8.250 nan 0.000 0.451 227 H N -0.275 118.821 119.070 0.043 0.000 2.423 227 H HA -0.021 4.535 4.556 0.000 0.000 0.297 227 H C 1.895 177.285 175.328 0.102 0.000 1.075 227 H CA 1.248 57.331 56.048 0.059 0.000 1.342 227 H CB -0.158 29.620 29.762 0.027 0.000 1.395 227 H HN 0.338 nan 8.280 nan 0.000 0.530 228 A N 1.105 124.025 122.820 0.166 0.000 2.121 228 A HA -0.112 4.208 4.320 0.000 0.000 0.218 228 A C 2.305 179.954 177.584 0.108 0.000 1.154 228 A CA 0.945 53.061 52.037 0.131 0.000 0.679 228 A CB -0.228 18.824 19.000 0.086 0.000 0.795 228 A HN 0.278 nan 8.150 nan 0.000 0.458 229 R N -1.173 119.383 120.500 0.094 0.000 2.334 229 R HA 0.071 4.411 4.340 0.000 0.000 0.212 229 R C 1.268 177.627 176.300 0.099 0.000 0.897 229 R CA 0.094 56.237 56.100 0.071 0.000 1.056 229 R CB 0.158 30.481 30.300 0.038 0.000 1.046 229 R HN 0.411 nan 8.270 nan 0.000 0.513 230 Q N -0.518 119.390 119.800 0.181 0.000 2.369 230 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 230 Q C 1.184 177.334 176.000 0.251 0.000 0.963 230 Q CA 1.257 57.216 55.803 0.259 0.000 0.894 230 Q CB 0.758 29.711 28.738 0.359 0.000 0.965 230 Q HN 0.530 nan 8.270 nan 0.000 0.475 231 G N -1.798 107.079 108.800 0.129 0.000 2.425 231 G HA2 -0.108 3.852 3.960 0.000 0.000 0.177 231 G HA3 -0.108 3.852 3.960 0.000 0.000 0.177 231 G C -0.644 173.979 174.900 -0.462 0.000 0.999 231 G CA -0.703 44.225 45.100 -0.287 0.000 0.723 231 G HN 0.117 nan 8.290 nan 0.000 0.491 232 W N 0.788 122.104 121.300 0.026 0.000 2.475 232 W HA 0.634 5.294 4.660 0.000 0.000 0.320 232 W C 0.546 177.084 176.519 0.031 0.000 1.022 232 W CA -0.716 56.644 57.345 0.024 0.000 1.240 232 W CB 1.222 30.695 29.460 0.022 0.000 1.328 232 W HN 0.050 nan 8.180 nan 0.000 0.439 233 R N 1.059 121.661 120.500 0.171 0.000 2.144 233 R HA 0.131 4.471 4.340 0.000 0.000 0.195 233 R C 0.702 177.070 176.300 0.113 0.000 1.077 233 R CA 0.405 56.579 56.100 0.123 0.000 1.120 233 R CB 0.516 30.855 30.300 0.064 0.000 1.060 233 R HN 0.271 nan 8.270 nan 0.000 0.520 234 R N 1.375 121.935 120.500 0.101 0.000 2.886 234 R HA 0.393 4.733 4.340 0.000 0.000 0.306 234 R C -0.763 175.599 176.300 0.104 0.000 1.300 234 R CA -0.274 55.881 56.100 0.091 0.000 1.441 234 R CB 0.851 31.191 30.300 0.067 0.000 1.328 234 R HN -0.133 nan 8.270 nan 0.000 0.629 235 R N 1.396 121.976 120.500 0.134 0.000 2.628 235 R HA 0.420 4.760 4.340 0.000 0.000 0.288 235 R C 0.386 176.744 176.300 0.096 0.000 0.980 235 R CA -0.938 55.245 56.100 0.137 0.000 0.891 235 R CB 2.185 32.621 30.300 0.227 0.000 1.188 235 R HN 0.277 nan 8.270 nan 0.000 0.450 236 I N -0.853 119.752 120.570 0.058 0.000 3.112 236 I HA 0.129 4.299 4.170 0.000 0.000 0.284 236 I C 1.331 177.433 176.117 -0.025 0.000 1.227 236 I CA 0.111 61.419 61.300 0.013 0.000 1.369 236 I CB 0.511 38.507 38.000 -0.007 0.000 1.376 236 I HN 0.718 nan 8.210 nan 0.000 0.608 237 G N 3.295 112.059 108.800 -0.059 0.000 2.459 237 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 237 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 237 G C 0.486 175.319 174.900 -0.113 0.000 1.183 237 G CA 1.062 46.096 45.100 -0.109 0.000 0.776 237 G HN 1.011 nan 8.290 nan 0.000 0.552 238 N N -1.610 117.041 118.700 -0.082 0.000 2.710 238 N HA 0.198 4.938 4.740 0.000 0.000 0.257 238 N C -0.151 175.323 175.510 -0.060 0.000 1.327 238 N CA -0.717 52.288 53.050 -0.077 0.000 0.861 238 N CB 1.037 39.474 38.487 -0.083 0.000 1.532 238 N HN -0.012 nan 8.380 nan 0.000 0.499 239 L N 0.050 121.241 121.223 -0.054 0.000 2.612 239 L HA 0.364 4.704 4.340 0.000 0.000 0.230 239 L C 1.024 177.865 176.870 -0.048 0.000 1.140 239 L CA 0.482 55.292 54.840 -0.050 0.000 0.896 239 L CB -0.769 41.266 42.059 -0.040 0.000 1.065 239 L HN 0.942 nan 8.230 nan 0.000 0.447 240 G N -0.321 108.453 108.800 -0.044 0.000 2.351 240 G HA2 0.051 4.011 3.960 0.000 0.000 0.353 240 G HA3 0.051 4.011 3.960 0.000 0.000 0.353 240 G C -3.028 171.866 174.900 -0.010 0.000 1.358 240 G CA -0.988 44.095 45.100 -0.028 0.000 0.995 240 G HN -0.160 nan 8.290 nan 0.000 0.611 241 P HA 0.148 nan 4.420 nan 0.000 0.275 241 P C 0.493 177.870 177.300 0.129 0.000 1.266 241 P CA -0.441 62.700 63.100 0.067 0.000 0.793 241 P CB 0.832 32.571 31.700 0.065 0.000 1.074 242 W N 0.805 122.089 121.300 -0.026 0.000 2.355 242 W HA -0.038 4.622 4.660 0.000 0.000 0.309 242 W C -0.057 176.450 176.519 -0.020 0.000 1.206 242 W CA 1.299 58.631 57.345 -0.022 0.000 1.284 242 W CB -0.496 28.952 29.460 -0.020 0.000 1.145 242 W HN 0.298 nan 8.180 nan 0.000 0.502 243 N N 0.772 119.637 118.700 0.274 0.000 2.296 243 N HA 0.192 4.932 4.740 0.000 0.000 0.294 243 N C -2.539 173.014 175.510 0.072 0.000 1.033 243 N CA -1.107 52.025 53.050 0.136 0.000 0.839 243 N CB 2.123 40.639 38.487 0.047 0.000 1.395 243 N HN -0.208 nan 8.380 nan 0.000 0.479 244 P HA 0.087 nan 4.420 nan 0.000 0.268 244 P C -0.327 177.016 177.300 0.071 0.000 1.204 244 P CA -0.112 63.019 63.100 0.051 0.000 0.768 244 P CB 0.570 32.285 31.700 0.026 0.000 0.842 245 S N 3.803 119.556 115.700 0.088 0.000 4.053 245 S HA 0.107 4.577 4.470 0.000 0.000 0.184 245 S C 0.671 175.296 174.600 0.041 0.000 1.324 245 S CA -0.351 57.903 58.200 0.089 0.000 0.956 245 S CB -1.006 62.262 63.200 0.113 0.000 1.503 245 S HN 0.530 nan 8.310 nan 0.000 0.440 246 R N -1.931 118.584 120.500 0.025 0.000 2.709 246 R HA 0.435 4.775 4.340 0.000 0.000 0.270 246 R C -1.981 174.317 176.300 -0.002 0.000 1.038 246 R CA -1.002 55.102 56.100 0.008 0.000 0.872 246 R CB 0.517 30.823 30.300 0.009 0.000 1.259 246 R HN -0.010 nan 8.270 nan 0.000 0.473 247 V N 2.388 122.295 119.914 -0.011 0.000 2.385 247 V HA 0.317 4.437 4.120 0.000 0.000 0.269 247 V C 0.665 176.744 176.094 -0.025 0.000 1.043 247 V CA -0.440 61.847 62.300 -0.022 0.000 0.906 247 V CB 0.979 32.787 31.823 -0.024 0.000 0.995 247 V HN 0.546 nan 8.190 nan 0.000 0.467 248 R N 2.690 123.170 120.500 -0.034 0.000 2.543 248 R HA 0.104 4.444 4.340 0.000 0.000 0.277 248 R C 1.514 177.780 176.300 -0.057 0.000 1.074 248 R CA 0.424 56.501 56.100 -0.040 0.000 1.076 248 R CB 0.789 31.063 30.300 -0.044 0.000 0.993 248 R HN 0.907 nan 8.270 nan 0.000 0.459 249 S N 0.139 115.809 115.700 -0.049 0.000 2.603 249 S HA -0.110 4.360 4.470 0.000 0.000 0.229 249 S C 1.522 176.057 174.600 -0.108 0.000 0.972 249 S CA 1.180 59.346 58.200 -0.056 0.000 0.935 249 S CB -0.177 63.008 63.200 -0.024 0.000 0.769 249 S HN 0.811 nan 8.310 nan 0.000 0.536 250 T N -0.088 114.393 114.554 -0.122 0.000 3.088 250 T HA 0.175 4.525 4.350 0.000 0.000 0.259 250 T C 0.726 175.259 174.700 -0.279 0.000 1.122 250 T CA 0.271 62.264 62.100 -0.177 0.000 1.095 250 T CB -0.792 68.007 68.868 -0.115 0.000 0.930 250 T HN 0.549 nan 8.240 nan 0.000 0.508 251 V N 1.693 121.462 119.914 -0.242 0.000 2.555 251 V HA 0.440 4.560 4.120 0.000 0.000 0.286 251 V C -2.524 173.308 176.094 -0.437 0.000 1.044 251 V CA -2.508 59.629 62.300 -0.271 0.000 1.026 251 V CB 0.526 32.254 31.823 -0.159 0.000 0.981 251 V HN 0.113 nan 8.190 nan 0.000 0.480 252 P HA 0.174 nan 4.420 nan 0.000 0.259 252 P C -0.666 176.432 177.300 -0.336 0.000 1.211 252 P CA 0.447 63.019 63.100 -0.881 0.000 0.810 252 P CB 0.342 31.737 31.700 -0.507 0.000 0.815 253 Q N 0.859 120.556 119.800 -0.172 0.000 2.458 253 Q HA 0.260 4.600 4.340 0.000 0.000 0.282 253 Q C 0.018 176.191 176.000 0.287 0.000 1.106 253 Q CA -1.002 54.851 55.803 0.084 0.000 0.814 253 Q CB 1.928 30.688 28.738 0.038 0.000 1.425 253 Q HN 0.450 nan 8.270 nan 0.000 0.437 254 Q N 0.336 120.251 119.800 0.191 0.000 2.474 254 Q HA 0.370 4.710 4.340 0.000 0.000 0.256 254 Q C -0.344 175.753 176.000 0.161 0.000 1.048 254 Q CA 1.072 56.976 55.803 0.169 0.000 0.922 254 Q CB 0.540 29.341 28.738 0.106 0.000 1.288 254 Q HN 0.804 nan 8.270 nan 0.000 0.484 255 G N 1.532 110.405 108.800 0.122 0.000 2.352 255 G HA2 -0.067 3.893 3.960 0.000 0.000 0.283 255 G HA3 -0.067 3.893 3.960 0.000 0.000 0.283 255 G C -1.487 173.461 174.900 0.079 0.000 1.308 255 G CA -0.845 44.317 45.100 0.103 0.000 0.892 255 G HN 0.543 nan 8.290 nan 0.000 0.504 256 Q N 1.161 121.016 119.800 0.091 0.000 2.255 256 Q HA 0.394 4.734 4.340 0.000 0.000 0.280 256 Q C 0.260 176.339 176.000 0.133 0.000 1.068 256 Q CA 0.996 56.858 55.803 0.099 0.000 0.911 256 Q CB 0.535 29.360 28.738 0.144 0.000 1.157 256 Q HN 0.907 nan 8.270 nan 0.000 0.380 257 T N -0.272 114.304 114.554 0.037 0.000 2.841 257 T HA 0.734 5.084 4.350 0.000 0.000 0.285 257 T C 0.158 174.741 174.700 -0.194 0.000 0.991 257 T CA -0.014 62.085 62.100 -0.001 0.000 0.966 257 T CB 1.770 70.603 68.868 -0.059 0.000 0.962 257 T HN 0.812 nan 8.240 nan 0.000 0.438 258 G N 1.757 110.250 108.800 -0.511 0.000 2.756 258 G HA2 0.174 4.134 3.960 0.000 0.000 0.678 258 G HA3 0.174 4.134 3.960 0.000 0.000 0.678 258 G C -0.347 174.108 174.900 -0.741 0.000 1.349 258 G CA -0.064 44.696 45.100 -0.568 0.000 0.847 258 G HN 2.111 nan 8.290 nan 0.000 0.548 259 Y N -0.093 119.909 120.300 -0.497 0.000 3.305 259 Y HA -0.223 4.327 4.550 0.000 0.000 0.209 259 Y C 0.560 176.312 175.900 -0.247 0.000 1.354 259 Y CA 1.926 59.849 58.100 -0.295 0.000 1.392 259 Y CB -1.744 36.600 38.460 -0.193 0.000 1.446 259 Y HN 0.930 nan 8.280 nan 0.000 0.553 260 H N -0.650 118.348 119.070 -0.121 0.000 2.771 260 H HA 0.483 5.039 4.556 0.000 0.000 0.367 260 H C -0.290 174.936 175.328 -0.171 0.000 1.172 260 H CA -0.877 55.101 56.048 -0.118 0.000 1.186 260 H CB 1.214 30.939 29.762 -0.063 0.000 1.790 260 H HN 0.343 nan 8.280 nan 0.000 0.556 261 Q N 1.878 121.676 119.800 -0.004 0.000 2.261 261 Q HA 0.297 4.637 4.340 0.000 0.000 0.252 261 Q C -0.816 175.166 176.000 -0.031 0.000 0.915 261 Q CA -0.794 54.959 55.803 -0.084 0.000 0.915 261 Q CB 0.650 29.320 28.738 -0.113 0.000 1.204 261 Q HN 0.466 nan 8.270 nan 0.000 0.421 262 R N 2.313 122.770 120.500 -0.072 0.000 2.621 262 R HA 0.387 4.727 4.340 0.000 0.000 0.284 262 R C -1.320 174.938 176.300 -0.069 0.000 0.998 262 R CA -0.624 55.461 56.100 -0.026 0.000 0.895 262 R CB 2.295 32.572 30.300 -0.038 0.000 1.195 262 R HN 0.606 nan 8.270 nan 0.000 0.450 263 T N 1.992 116.536 114.554 -0.017 0.000 2.947 263 T HA 0.189 4.539 4.350 0.000 0.000 0.337 263 T C -0.155 174.562 174.700 0.028 0.000 1.139 263 T CA -0.440 61.651 62.100 -0.016 0.000 0.992 263 T CB 0.669 69.545 68.868 0.013 0.000 1.043 263 T HN 0.334 nan 8.240 nan 0.000 0.498 264 E N 3.240 123.444 120.200 0.006 0.000 2.180 264 E HA 0.305 4.655 4.350 0.000 0.000 0.283 264 E C -0.380 176.240 176.600 0.033 0.000 1.061 264 E CA -0.573 55.835 56.400 0.014 0.000 0.861 264 E CB 0.291 29.982 29.700 -0.015 0.000 1.056 264 E HN 0.300 nan 8.360 nan 0.000 0.407 265 L N 4.071 125.314 121.223 0.034 0.000 2.453 265 L HA 0.157 4.497 4.340 0.000 0.000 0.261 265 L C 0.119 176.998 176.870 0.015 0.000 1.179 265 L CA 0.067 54.926 54.840 0.031 0.000 0.813 265 L CB 0.279 42.348 42.059 0.016 0.000 1.110 265 L HN 0.623 nan 8.230 nan 0.000 0.466 266 N N 1.084 119.792 118.700 0.013 0.000 2.650 266 N HA -0.200 4.540 4.740 0.000 0.000 0.272 266 N C -0.879 174.657 175.510 0.043 0.000 1.058 266 N CA 0.715 53.745 53.050 -0.033 0.000 0.765 266 N CB -0.902 37.456 38.487 -0.215 0.000 0.902 266 N HN 0.379 nan 8.380 nan 0.000 0.551 267 K N 1.239 121.733 120.400 0.156 0.000 2.263 267 K HA 0.225 4.545 4.320 0.000 0.000 0.272 267 K C 0.659 177.428 176.600 0.282 0.000 1.033 267 K CA -0.483 55.910 56.287 0.175 0.000 0.884 267 K CB 1.720 34.290 32.500 0.118 0.000 1.107 267 K HN 0.283 nan 8.250 nan 0.000 0.460 268 R N 3.772 124.465 120.500 0.321 0.000 2.347 268 R HA 0.158 4.498 4.340 0.000 0.000 0.304 268 R C -0.265 176.065 176.300 0.050 0.000 1.072 268 R CA -0.307 55.910 56.100 0.195 0.000 0.980 268 R CB 0.315 30.737 30.300 0.205 0.000 0.986 268 R HN 0.483 nan 8.270 nan 0.000 0.448 269 L N 6.918 128.116 121.223 -0.042 0.000 2.342 269 L HA 0.101 4.441 4.340 0.000 0.000 0.285 269 L C 1.224 178.061 176.870 -0.055 0.000 1.095 269 L CA -0.547 54.255 54.840 -0.063 0.000 0.843 269 L CB 0.813 42.790 42.059 -0.136 0.000 1.201 269 L HN 0.702 nan 8.230 nan 0.000 0.445 270 I N 1.194 121.756 120.570 -0.015 0.000 2.439 270 I HA -0.012 4.158 4.170 0.000 0.000 0.251 270 I C 0.553 176.668 176.117 -0.004 0.000 1.139 270 I CA 1.197 62.495 61.300 -0.004 0.000 1.438 270 I CB -0.673 37.340 38.000 0.021 0.000 1.085 270 I HN 0.690 nan 8.210 nan 0.000 0.427 271 D N -0.779 119.623 120.400 0.002 0.000 2.734 271 D HA 0.354 4.994 4.640 0.000 0.000 0.224 271 D C -1.202 175.087 176.300 -0.019 0.000 1.222 271 D CA -0.364 53.638 54.000 0.005 0.000 0.761 271 D CB 1.350 42.186 40.800 0.060 0.000 1.569 271 D HN -0.090 nan 8.370 nan 0.000 0.477 272 I N 2.648 123.158 120.570 -0.101 0.000 2.406 272 I HA 0.814 4.984 4.170 0.000 0.000 0.290 272 I C 0.858 176.783 176.117 -0.320 0.000 0.999 272 I CA -0.453 60.723 61.300 -0.208 0.000 1.124 272 I CB 1.749 39.634 38.000 -0.192 0.000 1.289 272 I HN 0.465 nan 8.210 nan 0.000 0.441 273 G N 4.543 112.937 108.800 -0.677 0.000 2.815 273 G HA2 0.622 4.582 3.960 0.000 0.000 0.305 273 G HA3 0.622 4.582 3.960 0.000 0.000 0.305 273 G C -1.895 172.474 174.900 -0.884 0.000 1.277 273 G CA -0.332 44.328 45.100 -0.734 0.000 0.795 273 G HN 0.553 nan 8.290 nan 0.000 0.528 274 E N -1.406 118.480 120.200 -0.523 0.000 2.352 274 E HA 0.530 4.880 4.350 0.000 0.000 0.280 274 E C -0.037 176.610 176.600 0.077 0.000 0.930 274 E CA 0.169 56.456 56.400 -0.189 0.000 0.765 274 E CB 1.785 31.421 29.700 -0.107 0.000 1.219 274 E HN 1.870 nan 8.360 nan 0.000 0.434 275 G N 3.144 112.071 108.800 0.211 0.000 2.295 275 G HA2 -0.105 3.855 3.960 0.000 0.000 0.195 275 G HA3 -0.105 3.855 3.960 0.000 0.000 0.195 275 G C -0.757 174.282 174.900 0.232 0.000 1.269 275 G CA 0.108 45.326 45.100 0.197 0.000 1.170 275 G HN 0.671 nan 8.290 nan 0.000 0.511 276 D N -0.410 120.079 120.400 0.148 0.000 2.571 276 D HA 0.323 4.963 4.640 0.000 0.000 0.239 276 D C 1.118 177.424 176.300 0.010 0.000 1.267 276 D CA 0.347 54.392 54.000 0.075 0.000 0.823 276 D CB 0.556 41.389 40.800 0.055 0.000 1.056 276 D HN 0.373 nan 8.370 nan 0.000 0.494 277 E N 1.239 121.461 120.200 0.037 0.000 2.118 277 E HA -0.084 4.266 4.350 0.000 0.000 0.195 277 E C -0.729 175.782 176.600 -0.148 0.000 0.992 277 E CA 1.475 57.862 56.400 -0.021 0.000 0.804 277 E CB -0.726 29.021 29.700 0.078 0.000 0.741 277 E HN 0.416 nan 8.360 nan 0.000 0.458 278 P HA 0.097 nan 4.420 nan 0.000 0.267 278 P C -0.522 176.699 177.300 -0.132 0.000 1.289 278 P CA 0.288 63.224 63.100 -0.273 0.000 0.866 278 P CB 0.485 31.891 31.700 -0.489 0.000 1.309 279 T N 0.794 115.284 114.554 -0.107 0.000 2.926 279 T HA 0.182 4.532 4.350 0.000 0.000 0.307 279 T C 0.540 175.025 174.700 -0.358 0.000 1.059 279 T CA 0.112 62.122 62.100 -0.149 0.000 1.122 279 T CB 1.067 69.907 68.868 -0.046 0.000 0.972 279 T HN -0.221 nan 8.240 nan 0.000 0.545 280 V N 2.541 122.042 119.914 -0.689 0.000 2.617 280 V HA 0.199 4.319 4.120 0.000 0.000 0.298 280 V C 0.256 176.163 176.094 -0.313 0.000 1.048 280 V CA -0.932 61.045 62.300 -0.539 0.000 0.964 280 V CB 1.577 32.935 31.823 -0.775 0.000 1.004 280 V HN 0.824 nan 8.190 nan 0.000 0.466 281 D N 2.698 122.982 120.400 -0.194 0.000 2.425 281 D HA 0.373 5.013 4.640 0.000 0.000 0.247 281 D C 1.138 177.377 176.300 -0.101 0.000 1.147 281 D CA 1.524 55.455 54.000 -0.115 0.000 0.879 281 D CB 1.115 41.871 40.800 -0.072 0.000 1.179 281 D HN 0.958 nan 8.370 nan 0.000 0.456 282 G N 1.340 110.098 108.800 -0.069 0.000 2.225 282 G HA2 -0.029 3.931 3.960 0.000 0.000 0.254 282 G HA3 -0.029 3.931 3.960 0.000 0.000 0.254 282 G C 0.665 175.541 174.900 -0.040 0.000 0.988 282 G CA 0.255 45.328 45.100 -0.045 0.000 0.625 282 G HN 1.372 nan 8.290 nan 0.000 0.527 283 G N -1.345 107.408 108.800 -0.079 0.000 2.719 283 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 283 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 283 G C -0.213 174.666 174.900 -0.035 0.000 1.201 283 G CA -0.167 44.909 45.100 -0.040 0.000 0.768 283 G HN 1.227 nan 8.290 nan 0.000 0.629 284 F N 0.278 120.281 119.950 0.087 0.000 2.578 284 F HA 0.287 4.814 4.527 0.000 0.000 0.376 284 F C 1.685 177.550 175.800 0.107 0.000 1.085 284 F CA 0.078 58.136 58.000 0.096 0.000 1.260 284 F CB 0.841 39.930 39.000 0.148 0.000 1.095 284 F HN 0.390 nan 8.300 nan 0.000 0.573 285 V N 5.695 125.757 119.914 0.246 0.000 2.540 285 V HA -0.096 4.024 4.120 0.000 0.000 0.297 285 V C 0.854 177.057 176.094 0.181 0.000 1.024 285 V CA -0.118 62.279 62.300 0.161 0.000 1.105 285 V CB 0.048 31.936 31.823 0.109 0.000 0.938 285 V HN 0.981 nan 8.190 nan 0.000 0.482 286 N N 1.974 120.755 118.700 0.136 0.000 2.863 286 N HA -0.266 4.474 4.740 0.000 0.000 0.245 286 N C 0.206 175.817 175.510 0.169 0.000 1.001 286 N CA 1.976 55.096 53.050 0.118 0.000 0.901 286 N CB -0.813 37.732 38.487 0.096 0.000 1.124 286 N HN 0.910 nan 8.380 nan 0.000 0.582 287 Y N -0.543 119.804 120.300 0.079 0.000 2.972 287 Y HA 0.509 5.059 4.550 0.000 0.000 0.211 287 Y C 1.500 177.447 175.900 0.079 0.000 0.969 287 Y CA 1.869 60.009 58.100 0.067 0.000 1.574 287 Y CB 0.279 38.777 38.460 0.063 0.000 1.364 287 Y HN 0.131 nan 8.280 nan 0.000 0.467 288 G N 0.206 109.124 108.800 0.197 0.000 2.373 288 G HA2 0.116 4.076 3.960 0.000 0.000 0.250 288 G HA3 0.116 4.076 3.960 0.000 0.000 0.250 288 G C -1.663 173.400 174.900 0.273 0.000 1.304 288 G CA -0.863 44.280 45.100 0.071 0.000 0.948 288 G HN 0.142 nan 8.290 nan 0.000 0.474 289 E N -0.548 119.749 120.200 0.161 0.000 2.175 289 E HA 0.546 4.896 4.350 0.000 0.000 0.278 289 E C -0.593 176.150 176.600 0.239 0.000 0.969 289 E CA -0.690 55.826 56.400 0.194 0.000 0.796 289 E CB 2.683 32.435 29.700 0.087 0.000 1.104 289 E HN 0.319 nan 8.360 nan 0.000 0.395 290 V N 2.670 122.761 119.914 0.295 0.000 2.439 290 V HA 0.231 4.351 4.120 0.000 0.000 0.282 290 V C -0.392 175.803 176.094 0.169 0.000 1.039 290 V CA -0.139 62.316 62.300 0.258 0.000 0.913 290 V CB 1.413 33.398 31.823 0.271 0.000 0.983 290 V HN 0.725 nan 8.190 nan 0.000 0.460 291 D N 2.853 123.353 120.400 0.166 0.000 2.881 291 D HA 0.530 5.170 4.640 0.000 0.000 0.238 291 D C -0.189 176.199 176.300 0.146 0.000 1.368 291 D CA 0.707 54.791 54.000 0.141 0.000 0.871 291 D CB 0.462 41.321 40.800 0.098 0.000 1.516 291 D HN 0.868 nan 8.370 nan 0.000 0.544 292 G N 1.355 110.272 108.800 0.195 0.000 2.336 292 G HA2 0.329 4.289 3.960 0.000 0.000 0.286 292 G HA3 0.329 4.289 3.960 0.000 0.000 0.286 292 G C -2.997 172.004 174.900 0.169 0.000 1.269 292 G CA -0.791 44.401 45.100 0.153 0.000 0.873 292 G HN 0.054 nan 8.290 nan 0.000 0.494 293 P HA 0.376 nan 4.420 nan 0.000 0.265 293 P C -1.116 176.234 177.300 0.084 0.000 1.222 293 P CA 0.464 63.566 63.100 0.003 0.000 0.767 293 P CB -0.121 31.592 31.700 0.021 0.000 0.801 294 Y N 0.465 120.780 120.300 0.025 0.000 2.669 294 Y HA 0.875 5.425 4.550 0.000 0.000 0.335 294 Y C -0.841 175.044 175.900 -0.025 0.000 1.116 294 Y CA -1.295 56.818 58.100 0.021 0.000 1.081 294 Y CB 0.748 39.226 38.460 0.030 0.000 1.297 294 Y HN 0.096 nan 8.280 nan 0.000 0.484 295 T N 2.548 117.273 114.554 0.286 0.000 2.971 295 T HA 0.490 4.840 4.350 0.000 0.000 0.304 295 T C -1.193 173.617 174.700 0.183 0.000 1.038 295 T CA -0.619 61.554 62.100 0.121 0.000 1.007 295 T CB 1.174 69.977 68.868 -0.109 0.000 1.055 295 T HN 0.656 nan 8.240 nan 0.000 0.451 296 L N 3.078 124.390 121.223 0.149 0.000 2.264 296 L HA 0.548 4.888 4.340 0.000 0.000 0.287 296 L C -0.381 176.524 176.870 0.059 0.000 1.039 296 L CA -0.940 53.957 54.840 0.094 0.000 0.829 296 L CB 1.059 43.173 42.059 0.091 0.000 1.211 296 L HN 0.346 nan 8.230 nan 0.000 0.427 297 V N 3.791 123.747 119.914 0.069 0.000 2.407 297 V HA 0.156 4.276 4.120 0.000 0.000 0.278 297 V C 0.525 176.655 176.094 0.060 0.000 1.037 297 V CA -0.805 61.543 62.300 0.080 0.000 0.900 297 V CB 1.577 33.477 31.823 0.129 0.000 0.983 297 V HN 0.635 nan 8.190 nan 0.000 0.459 298 K N 4.218 124.657 120.400 0.065 0.000 2.430 298 K HA 0.384 4.704 4.320 0.000 0.000 0.280 298 K C 0.787 177.420 176.600 0.056 0.000 1.063 298 K CA 1.157 57.483 56.287 0.065 0.000 1.071 298 K CB -0.312 32.240 32.500 0.086 0.000 0.899 298 K HN 1.123 nan 8.250 nan 0.000 0.473 299 G N 2.703 111.530 108.800 0.044 0.000 2.584 299 G HA2 -0.276 3.684 3.960 0.000 0.000 0.229 299 G HA3 -0.276 3.684 3.960 0.000 0.000 0.229 299 G C -0.525 174.384 174.900 0.015 0.000 1.320 299 G CA -0.209 44.910 45.100 0.030 0.000 0.891 299 G HN 0.880 nan 8.290 nan 0.000 0.573 300 S N -1.430 114.272 115.700 0.003 0.000 2.617 300 S HA 0.698 5.168 4.470 0.000 0.000 0.269 300 S C -0.166 174.417 174.600 -0.027 0.000 1.292 300 S CA -0.043 58.148 58.200 -0.015 0.000 1.010 300 S CB 2.095 65.283 63.200 -0.021 0.000 0.944 300 S HN 1.686 nan 8.310 nan 0.000 0.536 301 V N 2.905 122.789 119.914 -0.049 0.000 2.686 301 V HA 0.460 4.580 4.120 0.000 0.000 0.306 301 V C -2.311 173.731 176.094 -0.088 0.000 1.065 301 V CA -1.919 60.336 62.300 -0.075 0.000 0.894 301 V CB 2.063 33.832 31.823 -0.091 0.000 1.004 301 V HN 0.912 nan 8.190 nan 0.000 0.424 302 P HA 0.325 nan 4.420 nan 0.000 0.266 302 P C 0.180 177.415 177.300 -0.107 0.000 1.195 302 P CA 1.058 64.096 63.100 -0.103 0.000 0.768 302 P CB 0.707 32.338 31.700 -0.115 0.000 0.838 303 G N 2.976 111.723 108.800 -0.089 0.000 2.619 303 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 303 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 303 G C -3.235 171.636 174.900 -0.047 0.000 1.256 303 G CA -0.762 44.296 45.100 -0.071 0.000 0.826 303 G HN 0.575 nan 8.290 nan 0.000 0.619 304 P HA 0.390 nan 4.420 nan 0.000 0.281 304 P C -0.730 176.573 177.300 0.006 0.000 1.281 304 P CA -0.515 62.585 63.100 -0.000 0.000 0.811 304 P CB 0.836 32.552 31.700 0.025 0.000 1.154 305 D N 0.605 121.016 120.400 0.018 0.000 2.414 305 D HA 0.059 4.699 4.640 0.000 0.000 0.242 305 D C 0.784 177.178 176.300 0.155 0.000 1.129 305 D CA 0.455 54.473 54.000 0.031 0.000 0.885 305 D CB 0.244 41.082 40.800 0.063 0.000 1.198 305 D HN 0.427 nan 8.370 nan 0.000 0.437 306 K N -0.603 119.939 120.400 0.237 0.000 3.556 306 K HA -0.181 4.139 4.320 0.000 0.000 0.272 306 K C 0.579 177.342 176.600 0.273 0.000 1.243 306 K CA 0.572 57.042 56.287 0.305 0.000 0.981 306 K CB -0.661 31.950 32.500 0.186 0.000 1.319 306 K HN 0.368 nan 8.250 nan 0.000 0.505 307 R N 1.658 122.273 120.500 0.192 0.000 2.490 307 R HA 0.278 4.618 4.340 0.000 0.000 0.278 307 R C -0.363 176.033 176.300 0.159 0.000 1.069 307 R CA -0.448 55.751 56.100 0.165 0.000 1.080 307 R CB 0.524 30.856 30.300 0.053 0.000 1.030 307 R HN 0.113 nan 8.270 nan 0.000 0.491 308 L N 5.849 127.128 121.223 0.093 0.000 2.433 308 L HA 0.145 4.485 4.340 0.000 0.000 0.275 308 L C -0.558 176.174 176.870 -0.230 0.000 1.128 308 L CA 0.030 54.739 54.840 -0.217 0.000 0.875 308 L CB 0.831 42.775 42.059 -0.193 0.000 1.171 308 L HN 0.387 nan 8.230 nan 0.000 0.463 309 V N 3.463 123.202 119.914 -0.292 0.000 2.732 309 V HA 0.724 4.844 4.120 0.000 0.000 0.310 309 V C -0.144 175.721 176.094 -0.382 0.000 1.053 309 V CA -0.929 61.170 62.300 -0.335 0.000 0.957 309 V CB 1.782 33.379 31.823 -0.377 0.000 1.018 309 V HN 0.769 nan 8.190 nan 0.000 0.452 310 R N 2.018 122.281 120.500 -0.394 0.000 2.599 310 R HA 0.630 4.970 4.340 0.000 0.000 0.295 310 R C -1.657 174.590 176.300 -0.090 0.000 0.963 310 R CA -0.336 55.666 56.100 -0.165 0.000 0.883 310 R CB 2.233 32.486 30.300 -0.078 0.000 1.171 310 R HN 0.753 nan 8.270 nan 0.000 0.450 311 F N 1.343 121.501 119.950 0.348 0.000 2.470 311 F HA 0.585 5.112 4.527 0.000 0.000 0.329 311 F C 0.743 176.755 175.800 0.354 0.000 1.072 311 F CA -0.668 57.489 58.000 0.261 0.000 0.989 311 F CB 1.405 40.403 39.000 -0.003 0.000 1.193 311 F HN 0.139 nan 8.300 nan 0.000 0.481 312 R N 2.102 122.863 120.500 0.435 0.000 2.579 312 R HA 0.342 4.682 4.340 0.000 0.000 0.260 312 R C -3.450 173.071 176.300 0.369 0.000 1.103 312 R CA -1.904 54.333 56.100 0.229 0.000 0.942 312 R CB 2.337 32.253 30.300 -0.640 0.000 1.251 312 R HN 0.238 nan 8.270 nan 0.000 0.450 313 P HA 0.022 nan 4.420 nan 0.000 0.262 313 P C -0.580 176.834 177.300 0.191 0.000 1.199 313 P CA 0.296 63.599 63.100 0.338 0.000 0.763 313 P CB 0.669 32.450 31.700 0.135 0.000 0.790 314 A N 4.047 126.990 122.820 0.205 0.000 2.592 314 A HA -0.042 4.278 4.320 0.000 0.000 0.250 314 A C 1.547 179.183 177.584 0.087 0.000 1.017 314 A CA 0.521 52.641 52.037 0.137 0.000 0.794 314 A CB -0.509 18.595 19.000 0.173 0.000 0.917 314 A HN 0.582 nan 8.150 nan 0.000 0.515 315 V N 1.355 121.296 119.914 0.046 0.000 2.951 315 V HA 0.120 4.240 4.120 0.000 0.000 0.255 315 V C 0.926 177.035 176.094 0.025 0.000 1.088 315 V CA 1.407 63.724 62.300 0.029 0.000 1.109 315 V CB -0.782 31.042 31.823 0.002 0.000 0.724 315 V HN 0.935 nan 8.190 nan 0.000 0.471 316 R N 0.208 120.720 120.500 0.021 0.000 2.687 316 R HA 0.565 4.905 4.340 0.000 0.000 0.264 316 R C -3.244 173.052 176.300 -0.007 0.000 1.715 316 R CA -1.447 54.658 56.100 0.007 0.000 1.633 316 R CB 0.201 30.500 30.300 -0.002 0.000 1.353 316 R HN 0.273 nan 8.270 nan 0.000 0.653 317 P HA 0.263 nan 4.420 nan 0.000 0.277 317 P C -0.309 176.960 177.300 -0.052 0.000 1.240 317 P CA -0.607 62.474 63.100 -0.032 0.000 0.798 317 P CB 0.930 32.676 31.700 0.076 0.000 0.979 318 N N -0.058 118.567 118.700 -0.125 0.000 2.454 318 N HA 0.050 4.790 4.740 0.000 0.000 0.177 318 N C -0.052 175.434 175.510 -0.042 0.000 1.049 318 N CA 0.816 53.818 53.050 -0.080 0.000 0.887 318 N CB 0.178 38.605 38.487 -0.100 0.000 1.095 318 N HN 0.464 nan 8.380 nan 0.000 0.446 319 D N 0.378 120.749 120.400 -0.049 0.000 2.384 319 D HA 0.170 4.810 4.640 0.000 0.000 0.250 319 D C -0.087 176.323 176.300 0.184 0.000 1.029 319 D CA -0.326 53.722 54.000 0.081 0.000 0.990 319 D CB 1.195 42.081 40.800 0.144 0.000 1.175 319 D HN -0.152 nan 8.370 nan 0.000 0.532 320 Q N 0.469 120.366 119.800 0.161 0.000 2.235 320 Q HA 0.345 4.685 4.340 0.000 0.000 0.250 320 Q C -2.560 173.524 176.000 0.141 0.000 0.909 320 Q CA -1.508 54.373 55.803 0.129 0.000 0.910 320 Q CB 1.098 29.881 28.738 0.074 0.000 1.223 320 Q HN -0.031 nan 8.270 nan 0.000 0.432 321 P HA 0.119 nan 4.420 nan 0.000 0.266 321 P C -1.202 176.077 177.300 -0.035 0.000 1.215 321 P CA 0.144 63.227 63.100 -0.028 0.000 0.763 321 P CB 0.541 32.223 31.700 -0.030 0.000 0.806 322 R N 3.348 123.805 120.500 -0.072 0.000 2.666 322 R HA 0.304 4.644 4.340 0.000 0.000 0.275 322 R C 0.010 176.270 176.300 -0.067 0.000 1.266 322 R CA -0.455 55.620 56.100 -0.042 0.000 1.401 322 R CB -0.079 30.212 30.300 -0.015 0.000 1.145 322 R HN 0.464 nan 8.270 nan 0.000 0.581 323 L N 1.983 123.172 121.223 -0.057 0.000 2.516 323 L HA -0.082 4.258 4.340 0.000 0.000 0.288 323 L C 0.133 176.976 176.870 -0.045 0.000 1.246 323 L CA 0.416 55.222 54.840 -0.056 0.000 0.844 323 L CB 0.123 42.157 42.059 -0.042 0.000 1.106 323 L HN 0.674 nan 8.230 nan 0.000 0.509 324 D N 0.955 121.327 120.400 -0.046 0.000 3.060 324 D HA -0.147 4.493 4.640 0.000 0.000 0.209 324 D C -2.351 173.935 176.300 -0.024 0.000 1.232 324 D CA -0.006 53.973 54.000 -0.035 0.000 0.841 324 D CB -0.828 39.955 40.800 -0.029 0.000 0.863 324 D HN 0.296 nan 8.370 nan 0.000 0.389 325 P HA 0.022 nan 4.420 nan 0.000 0.268 325 P C -0.176 177.124 177.300 0.001 0.000 1.205 325 P CA -0.124 62.970 63.100 -0.010 0.000 0.771 325 P CB 0.665 32.359 31.700 -0.009 0.000 0.858 326 E N 2.370 122.576 120.200 0.009 0.000 2.129 326 E HA 0.154 4.504 4.350 0.000 0.000 0.283 326 E C -0.883 175.733 176.600 0.026 0.000 1.080 326 E CA -0.413 55.996 56.400 0.016 0.000 0.867 326 E CB 0.370 30.080 29.700 0.017 0.000 1.056 326 E HN 0.133 nan 8.360 nan 0.000 0.404 327 V N 7.165 127.096 119.914 0.028 0.000 2.368 327 V HA 0.136 4.256 4.120 0.000 0.000 0.266 327 V C 1.387 177.513 176.094 0.054 0.000 1.045 327 V CA -0.359 61.963 62.300 0.037 0.000 0.899 327 V CB 0.936 32.776 31.823 0.028 0.000 1.006 327 V HN 0.683 nan 8.190 nan 0.000 0.470 328 R N 3.005 123.550 120.500 0.075 0.000 2.127 328 R HA 0.105 4.445 4.340 0.000 0.000 0.217 328 R C -0.150 176.260 176.300 0.183 0.000 1.074 328 R CA 0.853 57.014 56.100 0.101 0.000 0.991 328 R CB 0.273 30.627 30.300 0.090 0.000 0.895 328 R HN 0.646 nan 8.270 nan 0.000 0.450 329 Y N -0.879 119.423 120.300 0.004 0.000 2.521 329 Y HA 0.319 4.869 4.550 0.000 0.000 0.332 329 Y C -1.658 174.220 175.900 -0.037 0.000 1.121 329 Y CA -1.264 56.829 58.100 -0.012 0.000 1.037 329 Y CB 1.693 40.148 38.460 -0.008 0.000 1.330 329 Y HN -0.341 nan 8.280 nan 0.000 0.452 330 V N 4.584 123.990 119.914 -0.847 0.000 2.483 330 V HA 0.376 4.496 4.120 0.000 0.000 0.297 330 V C -0.165 175.236 176.094 -1.156 0.000 1.027 330 V CA -0.841 61.012 62.300 -0.745 0.000 0.855 330 V CB 1.600 33.200 31.823 -0.370 0.000 0.995 330 V HN 0.824 nan 8.190 nan 0.000 0.424 331 S N 3.801 118.912 115.700 -0.983 0.000 2.549 331 S HA 0.210 4.680 4.470 0.000 0.000 0.283 331 S C 0.860 175.214 174.600 -0.409 0.000 1.320 331 S CA -0.184 57.581 58.200 -0.726 0.000 1.058 331 S CB 0.223 62.924 63.200 -0.832 0.000 0.882 331 S HN 0.772 nan 8.310 nan 0.000 0.498 332 N N 2.259 120.815 118.700 -0.239 0.000 2.159 332 N HA 0.072 4.812 4.740 0.000 0.000 0.217 332 N C -0.155 175.280 175.510 -0.125 0.000 1.223 332 N CA -0.148 52.793 53.050 -0.181 0.000 0.896 332 N CB 0.325 38.736 38.487 -0.126 0.000 1.064 332 N HN 0.786 nan 8.380 nan 0.000 0.518 333 E N 1.578 121.737 120.200 -0.067 0.000 2.502 333 E HA -0.032 4.318 4.350 0.000 0.000 0.261 333 E C -0.028 176.538 176.600 -0.057 0.000 0.974 333 E CA 0.118 56.506 56.400 -0.021 0.000 0.936 333 E CB 0.598 30.328 29.700 0.050 0.000 0.926 333 E HN -0.023 nan 8.360 nan 0.000 0.459 334 S N 3.495 119.165 115.700 -0.051 0.000 2.558 334 S HA -0.049 4.421 4.470 0.000 0.000 0.293 334 S C 0.706 175.282 174.600 -0.040 0.000 1.292 334 S CA -0.316 57.846 58.200 -0.064 0.000 1.063 334 S CB 0.295 63.471 63.200 -0.039 0.000 0.831 334 S HN 0.577 nan 8.310 nan 0.000 0.499 335 N N 3.036 121.704 118.700 -0.052 0.000 2.461 335 N HA 0.070 4.810 4.740 0.000 0.000 0.188 335 N C -0.296 175.218 175.510 0.007 0.000 1.134 335 N CA 0.396 53.441 53.050 -0.008 0.000 0.878 335 N CB 0.148 38.640 38.487 0.008 0.000 0.972 335 N HN 0.659 nan 8.380 nan 0.000 0.456 336 Q N -0.111 119.687 119.800 -0.002 0.000 2.325 336 Q HA 0.589 4.929 4.340 0.000 0.000 0.262 336 Q C 0.281 176.284 176.000 0.004 0.000 0.968 336 Q CA -0.582 55.223 55.803 0.004 0.000 0.877 336 Q CB 1.866 30.604 28.738 0.001 0.000 1.253 336 Q HN 0.214 nan 8.270 nan 0.000 0.448 337 G N 0.000 108.805 108.800 0.008 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.105 45.100 0.007 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925