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 3ypi_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKWV ILGQSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDWTNVV VAYEPVWAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 0.000 177.613 177.584 0.049 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 R N 0.727 121.264 120.500 0.060 0.000 2.346 3 R HA 0.571 4.911 4.340 -0.000 0.000 0.311 3 R C -0.635 175.732 176.300 0.111 0.000 0.983 3 R CA -0.385 55.761 56.100 0.076 0.000 0.880 3 R CB 1.381 31.722 30.300 0.069 0.000 1.100 3 R HN 0.725 nan 8.270 nan 0.000 0.453 4 T N 2.963 117.588 114.554 0.119 0.000 2.928 4 T HA -0.021 4.329 4.350 -0.000 0.000 0.305 4 T C 0.079 174.910 174.700 0.217 0.000 1.035 4 T CA -0.058 62.133 62.100 0.153 0.000 1.145 4 T CB 0.164 69.115 68.868 0.139 0.000 0.963 4 T HN 0.216 nan 8.240 nan 0.000 0.545 5 F N 3.092 123.077 119.950 0.059 0.000 2.529 5 F HA 0.438 4.965 4.527 -0.000 0.000 0.365 5 F C -0.338 175.514 175.800 0.087 0.000 1.102 5 F CA -1.489 56.542 58.000 0.052 0.000 1.271 5 F CB -0.005 39.004 39.000 0.016 0.000 1.120 5 F HN 0.496 nan 8.300 nan 0.000 0.579 6 F N 5.219 124.723 119.950 -0.743 0.000 2.529 6 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 6 F C -1.463 173.912 175.800 -0.710 0.000 1.118 6 F CA -0.775 56.882 58.000 -0.572 0.000 0.915 6 F CB 1.484 40.261 39.000 -0.372 0.000 1.161 6 F HN 0.096 nan 8.300 nan 0.000 0.445 7 V N 5.255 124.649 119.914 -0.866 0.000 2.419 7 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 7 V C 0.061 175.948 176.094 -0.345 0.000 1.017 7 V CA -0.670 61.373 62.300 -0.429 0.000 0.844 7 V CB 1.422 33.003 31.823 -0.404 0.000 1.011 7 V HN 0.933 nan 8.190 nan 0.000 0.429 8 G N 2.730 111.495 108.800 -0.058 0.000 2.356 8 G HA2 0.565 4.525 3.960 -0.000 0.000 0.298 8 G HA3 0.565 4.525 3.960 -0.000 0.000 0.298 8 G C 0.166 175.138 174.900 0.121 0.000 1.145 8 G CA -0.271 44.828 45.100 -0.002 0.000 0.850 8 G HN 0.945 nan 8.290 nan 0.000 0.487 9 G N 1.002 109.828 108.800 0.044 0.000 2.955 9 G HA2 0.318 4.278 3.960 -0.000 0.000 0.336 9 G HA3 0.318 4.278 3.960 -0.000 0.000 0.336 9 G C -0.273 174.522 174.900 -0.174 0.000 1.264 9 G CA -0.636 44.395 45.100 -0.115 0.000 1.096 9 G HN 0.558 nan 8.290 nan 0.000 0.486 10 N N 2.543 121.205 118.700 -0.063 0.000 2.415 10 N HA 0.154 4.894 4.740 -0.000 0.000 0.250 10 N C 0.767 176.322 175.510 0.075 0.000 1.127 10 N CA -0.935 52.090 53.050 -0.042 0.000 0.945 10 N CB 0.219 38.699 38.487 -0.012 0.000 1.196 10 N HN 0.197 nan 8.380 nan 0.000 0.499 11 F N 3.294 123.198 119.950 -0.077 0.000 2.407 11 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 11 F C 1.434 177.217 175.800 -0.028 0.000 1.097 11 F CA 0.260 58.217 58.000 -0.071 0.000 1.422 11 F CB -0.643 38.326 39.000 -0.051 0.000 1.067 11 F HN 0.488 nan 8.300 nan 0.000 0.539 12 K N -1.246 119.240 120.400 0.144 0.000 1.998 12 K HA -0.281 4.039 4.320 -0.000 0.000 0.577 12 K C -0.424 176.239 176.600 0.106 0.000 1.903 12 K CA 0.496 56.843 56.287 0.100 0.000 0.849 12 K CB -1.556 30.997 32.500 0.088 0.000 1.495 12 K HN -0.027 nan 8.250 nan 0.000 0.580 13 L N 3.434 124.707 121.223 0.083 0.000 2.399 13 L HA 0.283 4.623 4.340 -0.000 0.000 0.257 13 L C -0.890 176.027 176.870 0.079 0.000 1.236 13 L CA 0.548 55.432 54.840 0.072 0.000 1.144 13 L CB -1.012 41.075 42.059 0.047 0.000 1.379 13 L HN 0.389 nan 8.230 nan 0.000 0.414 14 N N 2.455 121.222 118.700 0.111 0.000 2.367 14 N HA 0.787 5.527 4.740 -0.000 0.000 0.278 14 N C -0.623 174.944 175.510 0.094 0.000 1.117 14 N CA -0.123 52.972 53.050 0.074 0.000 0.867 14 N CB 2.438 40.935 38.487 0.018 0.000 1.649 14 N HN 0.441 nan 8.380 nan 0.000 0.479 15 G N 0.132 108.955 108.800 0.038 0.000 2.357 15 G HA2 0.252 4.212 3.960 -0.000 0.000 0.643 15 G HA3 0.252 4.212 3.960 -0.000 0.000 0.643 15 G C -1.424 173.467 174.900 -0.015 0.000 1.358 15 G CA -0.334 44.747 45.100 -0.032 0.000 0.986 15 G HN 0.936 nan 8.290 nan 0.000 0.620 16 S N -0.901 114.656 115.700 -0.238 0.000 2.596 16 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 16 S C 0.810 175.115 174.600 -0.492 0.000 1.155 16 S CA -0.137 57.910 58.200 -0.255 0.000 0.827 16 S CB 2.048 65.200 63.200 -0.081 0.000 1.130 16 S HN 0.825 nan 8.310 nan 0.000 0.467 17 K N 0.375 120.507 120.400 -0.446 0.000 2.113 17 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 17 K C 2.236 178.769 176.600 -0.111 0.000 1.047 17 K CA 2.289 58.330 56.287 -0.409 0.000 0.928 17 K CB -0.322 31.905 32.500 -0.455 0.000 0.716 17 K HN 0.768 nan 8.250 nan 0.000 0.446 18 Q N 0.559 120.303 119.800 -0.094 0.000 2.123 18 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 18 Q C 1.732 177.707 176.000 -0.042 0.000 0.966 18 Q CA 2.034 57.821 55.803 -0.027 0.000 0.845 18 Q CB -0.266 28.451 28.738 -0.034 0.000 0.907 18 Q HN 0.011 nan 8.270 nan 0.000 0.439 19 S N 0.660 116.300 115.700 -0.100 0.000 2.368 19 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 19 S C 1.738 176.264 174.600 -0.123 0.000 1.029 19 S CA 1.144 59.270 58.200 -0.124 0.000 0.988 19 S CB -0.190 62.906 63.200 -0.173 0.000 0.838 19 S HN 0.375 nan 8.310 nan 0.000 0.462 20 I N 2.713 123.221 120.570 -0.104 0.000 2.353 20 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 20 I C 2.386 178.527 176.117 0.040 0.000 1.119 20 I CA 1.227 62.524 61.300 -0.006 0.000 1.417 20 I CB -1.343 36.689 38.000 0.054 0.000 1.078 20 I HN 0.419 nan 8.210 nan 0.000 0.421 21 K N 1.304 121.768 120.400 0.108 0.000 2.097 21 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 21 K C 1.985 178.587 176.600 0.003 0.000 1.049 21 K CA 1.488 57.808 56.287 0.055 0.000 0.933 21 K CB -0.270 32.320 32.500 0.150 0.000 0.717 21 K HN 0.242 nan 8.250 nan 0.000 0.442 22 E N 0.975 121.172 120.200 -0.005 0.000 2.028 22 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 22 E C 2.110 178.696 176.600 -0.023 0.000 0.988 22 E CA 1.414 57.802 56.400 -0.019 0.000 0.799 22 E CB -0.076 29.604 29.700 -0.035 0.000 0.755 22 E HN 0.421 nan 8.360 nan 0.000 0.447 23 I N 0.606 121.151 120.570 -0.042 0.000 2.099 23 I HA -0.290 3.880 4.170 -0.000 0.000 0.239 23 I C 2.532 178.666 176.117 0.027 0.000 1.066 23 I CA 0.929 62.211 61.300 -0.029 0.000 1.324 23 I CB -0.309 37.627 38.000 -0.106 0.000 1.037 23 I HN 0.015 nan 8.210 nan 0.000 0.401 24 V N 0.523 120.454 119.914 0.028 0.000 2.392 24 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 24 V C 2.293 178.393 176.094 0.010 0.000 1.059 24 V CA 1.904 64.221 62.300 0.027 0.000 1.051 24 V CB -0.710 31.098 31.823 -0.025 0.000 0.658 24 V HN 0.426 nan 8.190 nan 0.000 0.455 25 E N -0.463 119.734 120.200 -0.005 0.000 2.204 25 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 25 E C 2.454 179.060 176.600 0.010 0.000 0.989 25 E CA 0.731 57.129 56.400 -0.003 0.000 0.824 25 E CB -0.133 29.562 29.700 -0.008 0.000 0.756 25 E HN 0.417 nan 8.360 nan 0.000 0.477 26 R N -0.059 120.454 120.500 0.020 0.000 2.115 26 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 26 R C 1.393 177.714 176.300 0.036 0.000 1.111 26 R CA 0.781 56.898 56.100 0.028 0.000 0.976 26 R CB 0.150 30.472 30.300 0.036 0.000 0.870 26 R HN 0.105 nan 8.270 nan 0.000 0.445 27 L N 0.203 121.455 121.223 0.049 0.000 2.298 27 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 27 L C 1.660 178.545 176.870 0.024 0.000 1.084 27 L CA 1.087 55.956 54.840 0.047 0.000 0.816 27 L CB -0.691 41.417 42.059 0.082 0.000 0.967 27 L HN 0.043 nan 8.230 nan 0.000 0.460 28 N N -0.369 118.342 118.700 0.018 0.000 2.223 28 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 28 N C 1.607 177.119 175.510 0.004 0.000 1.016 28 N CA 1.800 54.853 53.050 0.006 0.000 0.863 28 N CB -0.034 38.451 38.487 -0.004 0.000 0.983 28 N HN 0.511 nan 8.380 nan 0.000 0.429 29 T N -3.744 110.814 114.554 0.007 0.000 2.975 29 T HA 0.507 4.857 4.350 -0.000 0.000 0.257 29 T C 0.692 175.395 174.700 0.006 0.000 1.003 29 T CA -0.221 61.882 62.100 0.005 0.000 0.932 29 T CB 0.201 69.072 68.868 0.004 0.000 1.087 29 T HN 0.132 nan 8.240 nan 0.000 0.512 30 A N 2.376 125.201 122.820 0.008 0.000 2.366 30 A HA 0.574 4.894 4.320 -0.000 0.000 0.249 30 A C 0.739 178.324 177.584 0.002 0.000 1.084 30 A CA -0.366 51.675 52.037 0.006 0.000 0.794 30 A CB 0.007 19.012 19.000 0.009 0.000 1.034 30 A HN 0.644 nan 8.150 nan 0.000 0.491 31 S N 0.963 116.663 115.700 0.000 0.000 2.506 31 S HA 0.416 4.885 4.470 -0.000 0.000 0.291 31 S C -0.016 174.581 174.600 -0.005 0.000 1.230 31 S CA -0.080 58.119 58.200 -0.001 0.000 1.107 31 S CB -0.911 62.289 63.200 -0.001 0.000 0.942 31 S HN 0.848 nan 8.310 nan 0.000 0.502 32 I N -0.710 119.857 120.570 -0.005 0.000 2.608 32 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 32 I C -3.055 173.062 176.117 0.001 0.000 1.049 32 I CA -3.195 58.100 61.300 -0.009 0.000 1.063 32 I CB 1.510 39.496 38.000 -0.024 0.000 1.248 32 I HN 0.227 nan 8.210 nan 0.000 0.424 33 P HA 0.128 nan 4.420 nan 0.000 0.268 33 P C -0.771 176.540 177.300 0.019 0.000 1.208 33 P CA 0.093 63.205 63.100 0.019 0.000 0.777 33 P CB 0.518 32.239 31.700 0.034 0.000 0.875 34 E N 1.343 121.554 120.200 0.019 0.000 2.343 34 E HA 0.124 4.474 4.350 -0.000 0.000 0.269 34 E C 0.220 176.838 176.600 0.031 0.000 1.047 34 E CA -0.302 56.110 56.400 0.020 0.000 0.874 34 E CB 0.062 29.772 29.700 0.017 0.000 1.033 34 E HN 0.530 nan 8.360 nan 0.000 0.409 35 N N 0.426 119.146 118.700 0.034 0.000 2.726 35 N HA -0.189 4.550 4.740 -0.000 0.000 0.253 35 N C -1.720 173.834 175.510 0.074 0.000 1.059 35 N CA 0.359 53.440 53.050 0.051 0.000 0.701 35 N CB -0.969 37.548 38.487 0.051 0.000 0.899 35 N HN 0.185 nan 8.380 nan 0.000 0.548 36 V N 0.297 120.242 119.914 0.051 0.000 3.141 36 V HA 0.701 4.820 4.120 -0.000 0.000 0.312 36 V C -0.801 175.259 176.094 -0.058 0.000 1.157 36 V CA -0.625 61.704 62.300 0.049 0.000 1.041 36 V CB 2.179 34.041 31.823 0.064 0.000 1.071 36 V HN 0.418 nan 8.190 nan 0.000 0.441 37 E N 1.414 121.486 120.200 -0.214 0.000 2.283 37 E HA 0.602 4.952 4.350 -0.000 0.000 0.258 37 E C -1.879 174.332 176.600 -0.649 0.000 0.893 37 E CA -0.357 55.847 56.400 -0.326 0.000 0.798 37 E CB 2.075 31.653 29.700 -0.203 0.000 1.242 37 E HN 0.518 nan 8.360 nan 0.000 0.414 38 V N 4.365 124.019 119.914 -0.432 0.000 2.417 38 V HA 0.438 4.558 4.120 -0.000 0.000 0.291 38 V C -0.443 175.455 176.094 -0.326 0.000 1.024 38 V CA -0.752 61.310 62.300 -0.397 0.000 0.861 38 V CB 1.709 33.413 31.823 -0.198 0.000 0.985 38 V HN 0.429 nan 8.190 nan 0.000 0.436 39 V N 6.442 126.143 119.914 -0.354 0.000 2.444 39 V HA 0.528 4.648 4.120 -0.000 0.000 0.294 39 V C -0.241 175.777 176.094 -0.127 0.000 1.022 39 V CA -0.492 61.677 62.300 -0.218 0.000 0.850 39 V CB 1.746 33.364 31.823 -0.342 0.000 0.992 39 V HN 0.801 nan 8.190 nan 0.000 0.426 40 I N 1.430 121.927 120.570 -0.121 0.000 2.377 40 I HA 0.630 4.800 4.170 -0.000 0.000 0.293 40 I C -0.439 175.428 176.117 -0.416 0.000 0.987 40 I CA -0.265 60.854 61.300 -0.302 0.000 1.185 40 I CB 1.472 39.330 38.000 -0.237 0.000 1.341 40 I HN 0.440 nan 8.210 nan 0.000 0.455 41 C N 6.675 125.595 119.300 -0.632 0.000 2.357 41 C HA 0.490 4.950 4.460 -0.000 0.000 0.300 41 C C -2.075 172.544 174.990 -0.619 0.000 1.074 41 C CA -1.124 57.632 59.018 -0.437 0.000 1.566 41 C CB -0.472 27.128 27.740 -0.233 0.000 1.791 41 C HN 0.630 nan 8.230 nan 0.000 0.415 42 P HA 0.385 nan 4.420 nan 0.000 0.289 42 P C -2.793 174.559 177.300 0.085 0.000 1.299 42 P CA -1.549 61.507 63.100 -0.073 0.000 0.766 42 P CB -0.253 31.535 31.700 0.148 0.000 1.226 43 P HA 0.061 nan 4.420 nan 0.000 0.271 43 P C 0.543 177.871 177.300 0.046 0.000 1.216 43 P CA 0.272 63.439 63.100 0.111 0.000 0.776 43 P CB 0.103 31.880 31.700 0.128 0.000 0.881 44 A N 3.018 125.829 122.820 -0.014 0.000 1.985 44 A HA -0.261 4.059 4.320 -0.000 0.000 0.223 44 A C 1.942 179.490 177.584 -0.060 0.000 1.189 44 A CA 2.735 54.755 52.037 -0.028 0.000 0.658 44 A CB -2.043 16.931 19.000 -0.045 0.000 0.820 44 A HN 0.577 nan 8.150 nan 0.000 0.464 45 T N -1.542 112.901 114.554 -0.186 0.000 2.759 45 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 45 T C 0.927 175.520 174.700 -0.179 0.000 1.042 45 T CA 1.700 63.611 62.100 -0.314 0.000 1.140 45 T CB -0.391 68.077 68.868 -0.667 0.000 0.864 45 T HN 0.598 nan 8.240 nan 0.000 0.455 46 Y N 0.103 120.443 120.300 0.066 0.000 2.625 46 Y HA 0.471 5.021 4.550 -0.000 0.000 0.285 46 Y C 1.247 177.228 175.900 0.136 0.000 1.168 46 Y CA -1.338 56.837 58.100 0.124 0.000 1.250 46 Y CB -0.430 38.124 38.460 0.157 0.000 1.130 46 Y HN 0.064 nan 8.280 nan 0.000 0.526 47 L N 0.207 121.550 121.223 0.200 0.000 2.102 47 L HA -0.075 4.265 4.340 -0.000 0.000 0.202 47 L C 2.113 179.059 176.870 0.126 0.000 1.076 47 L CA 1.729 56.648 54.840 0.130 0.000 0.761 47 L CB -0.500 41.601 42.059 0.069 0.000 0.921 47 L HN 0.174 nan 8.230 nan 0.000 0.444 48 D N -1.599 118.878 120.400 0.129 0.000 2.106 48 D HA -0.333 4.307 4.640 -0.000 0.000 0.191 48 D C 2.200 178.595 176.300 0.158 0.000 0.997 48 D CA 1.697 55.768 54.000 0.118 0.000 0.834 48 D CB -0.284 40.580 40.800 0.107 0.000 0.956 48 D HN 0.404 nan 8.370 nan 0.000 0.448 49 Y N 0.890 121.237 120.300 0.078 0.000 2.128 49 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 49 Y C 2.501 178.438 175.900 0.062 0.000 1.154 49 Y CA 2.068 60.212 58.100 0.073 0.000 1.149 49 Y CB -0.618 37.902 38.460 0.101 0.000 0.976 49 Y HN -0.062 nan 8.280 nan 0.000 0.505 50 S N -0.501 115.256 115.700 0.095 0.000 2.356 50 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 50 S C 2.137 176.702 174.600 -0.060 0.000 1.032 50 S CA 1.536 59.715 58.200 -0.036 0.000 1.005 50 S CB -0.745 62.493 63.200 0.063 0.000 0.867 50 S HN 0.347 nan 8.310 nan 0.000 0.449 51 V N 2.665 122.578 119.914 -0.002 0.000 2.287 51 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 51 V C 2.611 178.687 176.094 -0.030 0.000 1.053 51 V CA 1.980 64.276 62.300 -0.006 0.000 1.027 51 V CB -1.339 30.494 31.823 0.017 0.000 0.646 51 V HN 0.674 nan 8.190 nan 0.000 0.447 52 S N -0.018 115.663 115.700 -0.031 0.000 2.419 52 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 52 S C 1.933 176.473 174.600 -0.099 0.000 1.019 52 S CA 1.449 59.624 58.200 -0.041 0.000 0.982 52 S CB -0.521 62.679 63.200 -0.000 0.000 0.789 52 S HN 0.505 nan 8.310 nan 0.000 0.490 53 L N 1.099 122.205 121.223 -0.195 0.000 2.162 53 L HA 0.159 4.499 4.340 -0.000 0.000 0.205 53 L C 0.736 177.538 176.870 -0.114 0.000 1.086 53 L CA 0.326 55.035 54.840 -0.218 0.000 0.778 53 L CB -0.400 41.429 42.059 -0.383 0.000 0.928 53 L HN 0.223 nan 8.230 nan 0.000 0.446 54 V N 1.002 120.869 119.914 -0.079 0.000 2.599 54 V HA -0.123 3.997 4.120 -0.000 0.000 0.300 54 V C 0.804 176.882 176.094 -0.028 0.000 1.034 54 V CA 0.850 63.128 62.300 -0.038 0.000 1.115 54 V CB 1.170 32.982 31.823 -0.019 0.000 0.934 54 V HN 0.322 nan 8.190 nan 0.000 0.485 55 K N 2.263 122.652 120.400 -0.018 0.000 2.556 55 K HA 0.228 4.548 4.320 -0.000 0.000 0.201 55 K C 0.479 177.076 176.600 -0.004 0.000 1.423 55 K CA -0.290 55.990 56.287 -0.012 0.000 1.010 55 K CB 0.284 32.775 32.500 -0.014 0.000 1.409 55 K HN 0.391 nan 8.250 nan 0.000 0.538 56 K N 2.067 122.466 120.400 -0.002 0.000 2.363 56 K HA 0.083 4.403 4.320 -0.000 0.000 0.289 56 K C -2.226 174.375 176.600 0.002 0.000 1.063 56 K CA -1.740 54.548 56.287 0.001 0.000 0.967 56 K CB 0.859 33.360 32.500 0.002 0.000 0.987 56 K HN -0.153 nan 8.250 nan 0.000 0.473 57 P HA -0.163 nan 4.420 nan 0.000 0.218 57 P C 0.335 177.641 177.300 0.010 0.000 1.148 57 P CA 1.070 64.176 63.100 0.009 0.000 0.822 57 P CB 0.291 31.997 31.700 0.011 0.000 0.784 58 Q N -0.842 118.959 119.800 0.001 0.000 2.226 58 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 58 Q C 0.544 176.528 176.000 -0.026 0.000 0.975 58 Q CA 0.717 56.513 55.803 -0.012 0.000 0.866 58 Q CB -1.084 27.637 28.738 -0.030 0.000 0.915 58 Q HN 0.132 nan 8.270 nan 0.000 0.440 59 V N 2.385 122.289 119.914 -0.016 0.000 2.405 59 V HA 0.187 4.307 4.120 -0.000 0.000 0.264 59 V C 0.195 176.296 176.094 0.010 0.000 1.048 59 V CA -0.096 62.195 62.300 -0.015 0.000 0.966 59 V CB 0.250 32.077 31.823 0.007 0.000 1.015 59 V HN 0.309 nan 8.190 nan 0.000 0.477 60 T N 2.616 117.185 114.554 0.024 0.000 2.950 60 T HA 0.767 5.117 4.350 -0.000 0.000 0.288 60 T C -0.394 174.345 174.700 0.065 0.000 1.035 60 T CA -0.796 61.349 62.100 0.075 0.000 1.028 60 T CB 2.025 70.996 68.868 0.172 0.000 1.109 60 T HN 0.191 nan 8.240 nan 0.000 0.514 61 V N 0.449 120.405 119.914 0.070 0.000 2.612 61 V HA 0.827 4.947 4.120 -0.000 0.000 0.301 61 V C 0.715 176.864 176.094 0.092 0.000 1.046 61 V CA -0.323 61.996 62.300 0.033 0.000 0.946 61 V CB 1.584 33.415 31.823 0.013 0.000 1.003 61 V HN 1.283 nan 8.190 nan 0.000 0.459 62 G N 1.388 110.223 108.800 0.057 0.000 2.619 62 G HA2 0.735 4.695 3.960 -0.000 0.000 0.296 62 G HA3 0.735 4.695 3.960 -0.000 0.000 0.296 62 G C -1.061 173.859 174.900 0.033 0.000 1.334 62 G CA -0.296 44.877 45.100 0.121 0.000 0.934 62 G HN 1.031 nan 8.290 nan 0.000 0.476 63 A N 0.019 122.864 122.820 0.042 0.000 2.303 63 A HA 0.563 4.883 4.320 -0.000 0.000 0.317 63 A C 0.932 178.519 177.584 0.004 0.000 1.149 63 A CA -0.446 51.597 52.037 0.009 0.000 0.822 63 A CB 1.109 20.114 19.000 0.009 0.000 1.131 63 A HN 0.691 nan 8.150 nan 0.000 0.493 64 Q N 0.004 119.796 119.800 -0.014 0.000 2.297 64 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 64 Q C -0.015 175.977 176.000 -0.014 0.000 0.962 64 Q CA 1.034 56.829 55.803 -0.014 0.000 0.879 64 Q CB 0.100 28.830 28.738 -0.014 0.000 0.947 64 Q HN 0.699 nan 8.270 nan 0.000 0.462 65 N N -1.274 117.414 118.700 -0.020 0.000 2.745 65 N HA 0.532 5.272 4.740 -0.000 0.000 0.256 65 N C -2.165 173.331 175.510 -0.022 0.000 1.268 65 N CA -0.158 52.875 53.050 -0.029 0.000 0.887 65 N CB 1.646 40.106 38.487 -0.046 0.000 1.575 65 N HN 0.017 nan 8.380 nan 0.000 0.496 66 A N 0.911 123.718 122.820 -0.022 0.000 2.593 66 A HA 0.603 4.923 4.320 -0.000 0.000 0.290 66 A C -1.973 175.625 177.584 0.023 0.000 1.126 66 A CA -0.493 51.552 52.037 0.013 0.000 0.695 66 A CB 0.753 19.769 19.000 0.026 0.000 1.290 66 A HN 0.554 nan 8.150 nan 0.000 0.414 67 Y N 0.244 120.479 120.300 -0.108 0.000 2.458 67 Y HA 0.495 5.045 4.550 -0.000 0.000 0.322 67 Y C 0.975 176.749 175.900 -0.210 0.000 1.259 67 Y CA -0.719 57.258 58.100 -0.206 0.000 1.302 67 Y CB 1.276 39.607 38.460 -0.216 0.000 1.314 67 Y HN 0.609 nan 8.280 nan 0.000 0.509 68 L N 0.404 121.028 121.223 -0.999 0.000 2.682 68 L HA 0.397 4.737 4.340 -0.000 0.000 0.240 68 L C -0.280 175.722 176.870 -1.447 0.000 1.178 68 L CA 0.353 54.608 54.840 -0.975 0.000 0.970 68 L CB -1.048 40.549 42.059 -0.770 0.000 1.179 68 L HN 0.211 nan 8.230 nan 0.000 0.435 69 K N -0.579 119.069 120.400 -1.253 0.000 2.469 69 K HA 0.777 5.097 4.320 -0.000 0.000 0.268 69 K C 0.244 176.655 176.600 -0.315 0.000 1.027 69 K CA -0.007 55.722 56.287 -0.931 0.000 0.893 69 K CB 2.007 34.227 32.500 -0.466 0.000 1.460 69 K HN -0.150 nan 8.250 nan 0.000 0.449 70 A N 0.036 122.857 122.820 0.001 0.000 2.026 70 A HA 0.184 4.504 4.320 -0.000 0.000 0.201 70 A C 0.155 177.857 177.584 0.197 0.000 1.318 70 A CA 0.697 52.881 52.037 0.246 0.000 0.857 70 A CB 0.228 19.453 19.000 0.375 0.000 0.939 70 A HN 0.598 nan 8.150 nan 0.000 0.476 71 S N -2.321 113.499 115.700 0.200 0.000 2.579 71 S HA 0.792 5.262 4.470 -0.000 0.000 0.272 71 S C -0.177 174.577 174.600 0.258 0.000 1.141 71 S CA -0.117 58.198 58.200 0.191 0.000 0.843 71 S CB 1.425 64.698 63.200 0.121 0.000 1.122 71 S HN 1.937 nan 8.310 nan 0.000 0.468 72 G N -0.057 108.843 108.800 0.167 0.000 2.350 72 G HA2 0.524 4.484 3.960 -0.000 0.000 0.282 72 G HA3 0.524 4.484 3.960 -0.000 0.000 0.282 72 G C -0.804 173.937 174.900 -0.265 0.000 1.314 72 G CA -0.334 44.763 45.100 -0.006 0.000 0.915 72 G HN 1.702 nan 8.290 nan 0.000 0.499 73 A N -0.028 122.405 122.820 -0.646 0.000 2.990 73 A HA 0.675 4.995 4.320 -0.000 0.000 0.282 73 A C -0.647 176.322 177.584 -1.025 0.000 1.688 73 A CA 0.024 51.678 52.037 -0.639 0.000 1.391 73 A CB -1.266 17.440 19.000 -0.489 0.000 1.112 73 A HN 1.109 nan 8.150 nan 0.000 0.588 74 F N 0.411 120.315 119.950 -0.076 0.000 2.708 74 F HA 0.180 4.707 4.527 -0.000 0.000 0.344 74 F C 0.630 176.341 175.800 -0.149 0.000 1.447 74 F CA -0.688 57.212 58.000 -0.168 0.000 1.140 74 F CB 0.145 38.930 39.000 -0.358 0.000 1.657 74 F HN 0.167 nan 8.300 nan 0.000 0.598 75 T N 1.079 115.614 114.554 -0.031 0.000 2.867 75 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 75 T C 1.292 175.977 174.700 -0.024 0.000 1.025 75 T CA 1.922 64.005 62.100 -0.028 0.000 1.146 75 T CB 0.434 69.279 68.868 -0.039 0.000 1.024 75 T HN 1.062 nan 8.240 nan 0.000 0.519 76 G N 2.593 111.378 108.800 -0.026 0.000 2.253 76 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.251 76 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.251 76 G C 0.076 174.949 174.900 -0.044 0.000 0.998 76 G CA -0.141 44.937 45.100 -0.037 0.000 0.621 76 G HN 0.662 nan 8.290 nan 0.000 0.524 77 E N 1.340 121.515 120.200 -0.042 0.000 2.373 77 E HA 0.361 4.711 4.350 -0.000 0.000 0.263 77 E C 0.194 176.794 176.600 0.000 0.000 1.073 77 E CA -0.339 56.036 56.400 -0.042 0.000 0.894 77 E CB 0.472 30.106 29.700 -0.111 0.000 1.008 77 E HN 0.439 nan 8.360 nan 0.000 0.420 78 N N 0.359 119.066 118.700 0.012 0.000 2.456 78 N HA 0.184 4.924 4.740 -0.000 0.000 0.296 78 N C -0.542 175.011 175.510 0.071 0.000 1.102 78 N CA -0.340 52.726 53.050 0.027 0.000 0.924 78 N CB 1.804 40.295 38.487 0.008 0.000 1.186 78 N HN 0.266 nan 8.380 nan 0.000 0.492 79 S N 0.056 115.803 115.700 0.079 0.000 2.537 79 S HA 0.328 4.798 4.470 -0.000 0.000 0.301 79 S C 1.209 175.863 174.600 0.089 0.000 1.092 79 S CA -0.798 57.474 58.200 0.119 0.000 1.048 79 S CB 0.978 64.255 63.200 0.128 0.000 1.053 79 S HN 0.213 nan 8.310 nan 0.000 0.501 80 V N 3.412 123.400 119.914 0.124 0.000 2.407 80 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 80 V C 1.837 177.921 176.094 -0.017 0.000 1.055 80 V CA 1.914 64.229 62.300 0.024 0.000 1.049 80 V CB -0.675 31.141 31.823 -0.012 0.000 0.662 80 V HN 0.787 nan 8.190 nan 0.000 0.455 81 D N -0.376 120.037 120.400 0.023 0.000 2.194 81 D HA -0.100 4.540 4.640 -0.000 0.000 0.204 81 D C 2.365 178.670 176.300 0.008 0.000 0.964 81 D CA 0.866 54.866 54.000 0.001 0.000 0.846 81 D CB -0.103 40.714 40.800 0.028 0.000 0.962 81 D HN 0.515 nan 8.370 nan 0.000 0.490 82 Q N -0.352 119.464 119.800 0.026 0.000 2.245 82 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 82 Q C 1.754 177.761 176.000 0.011 0.000 0.955 82 Q CA 0.418 56.234 55.803 0.022 0.000 0.870 82 Q CB 0.263 29.020 28.738 0.031 0.000 0.945 82 Q HN 0.208 nan 8.270 nan 0.000 0.461 83 I N 0.970 121.543 120.570 0.005 0.000 2.233 83 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 83 I C 2.151 178.259 176.117 -0.015 0.000 1.093 83 I CA 1.462 62.761 61.300 -0.002 0.000 1.380 83 I CB -0.281 37.715 38.000 -0.006 0.000 1.067 83 I HN 0.009 nan 8.210 nan 0.000 0.413 84 K N 0.116 120.496 120.400 -0.033 0.000 2.103 84 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 84 K C 1.878 178.464 176.600 -0.025 0.000 1.048 84 K CA 1.844 58.103 56.287 -0.046 0.000 0.930 84 K CB -0.165 32.294 32.500 -0.068 0.000 0.716 84 K HN 0.236 nan 8.250 nan 0.000 0.444 85 D N -0.333 120.060 120.400 -0.011 0.000 2.117 85 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 85 D C 1.618 177.921 176.300 0.005 0.000 0.987 85 D CA 1.466 55.465 54.000 -0.002 0.000 0.829 85 D CB 0.197 41.001 40.800 0.006 0.000 0.961 85 D HN 0.127 nan 8.370 nan 0.000 0.460 86 V N -3.481 116.439 119.914 0.010 0.000 3.306 86 V HA 0.384 4.504 4.120 -0.000 0.000 0.264 86 V C 1.621 177.724 176.094 0.016 0.000 1.149 86 V CA 0.855 63.167 62.300 0.020 0.000 1.143 86 V CB -0.223 31.618 31.823 0.030 0.000 0.767 86 V HN 0.318 nan 8.190 nan 0.000 0.476 87 G N -0.408 108.394 108.800 0.004 0.000 2.148 87 G HA2 0.037 3.997 3.960 -0.000 0.000 0.203 87 G HA3 0.037 3.997 3.960 -0.000 0.000 0.203 87 G C 0.216 175.117 174.900 0.002 0.000 0.993 87 G CA 0.036 45.136 45.100 -0.001 0.000 0.661 87 G HN 1.501 nan 8.290 nan 0.000 0.518 88 A N -0.194 122.628 122.820 0.003 0.000 2.354 88 A HA 0.755 5.075 4.320 -0.000 0.000 0.269 88 A C 0.998 178.572 177.584 -0.017 0.000 1.109 88 A CA 0.581 52.627 52.037 0.016 0.000 0.800 88 A CB 0.542 19.557 19.000 0.024 0.000 1.045 88 A HN 0.324 nan 8.150 nan 0.000 0.489 89 K N 0.557 120.952 120.400 -0.008 0.000 2.358 89 K HA 0.125 4.445 4.320 -0.000 0.000 0.197 89 K C -0.975 175.356 176.600 -0.448 0.000 1.025 89 K CA 0.258 56.438 56.287 -0.178 0.000 1.104 89 K CB 0.404 32.818 32.500 -0.143 0.000 0.855 89 K HN 0.768 nan 8.250 nan 0.000 0.531 90 W N -0.533 120.755 121.300 -0.020 0.000 2.902 90 W HA 0.535 5.195 4.660 -0.000 0.000 0.346 90 W C -1.112 175.385 176.519 -0.037 0.000 1.139 90 W CA -0.815 56.519 57.345 -0.019 0.000 1.139 90 W CB 1.434 30.906 29.460 0.020 0.000 1.439 90 W HN -0.465 nan 8.180 nan 0.000 0.558 91 V N 3.818 123.852 119.914 0.199 0.000 2.623 91 V HA 0.463 4.582 4.120 -0.000 0.000 0.304 91 V C -0.591 175.576 176.094 0.121 0.000 1.054 91 V CA -0.956 61.404 62.300 0.100 0.000 0.882 91 V CB 1.300 33.127 31.823 0.007 0.000 1.002 91 V HN 0.426 nan 8.190 nan 0.000 0.424 92 I N 7.342 127.958 120.570 0.076 0.000 2.471 92 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 92 I C -0.403 175.721 176.117 0.011 0.000 1.079 92 I CA 0.178 61.503 61.300 0.042 0.000 1.398 92 I CB 0.721 38.729 38.000 0.013 0.000 1.403 92 I HN 0.393 nan 8.210 nan 0.000 0.530 93 L N 4.710 125.931 121.223 -0.004 0.000 2.388 93 L HA 0.554 4.893 4.340 -0.000 0.000 0.264 93 L C 0.959 177.815 176.870 -0.023 0.000 0.998 93 L CA -0.407 54.415 54.840 -0.030 0.000 0.817 93 L CB 1.888 43.913 42.059 -0.057 0.000 1.338 93 L HN 0.845 nan 8.230 nan 0.000 0.414 94 G N 0.867 109.657 108.800 -0.018 0.000 2.267 94 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 94 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 94 G C 0.399 175.300 174.900 0.001 0.000 0.998 94 G CA 0.434 45.535 45.100 0.001 0.000 0.620 94 G HN 0.605 nan 8.290 nan 0.000 0.529 95 Q N 1.297 121.092 119.800 -0.008 0.000 2.448 95 Q HA 0.226 4.566 4.340 -0.000 0.000 0.336 95 Q C 1.916 177.913 176.000 -0.005 0.000 1.277 95 Q CA 1.313 57.109 55.803 -0.012 0.000 1.033 95 Q CB 0.166 28.899 28.738 -0.008 0.000 1.286 95 Q HN 0.595 nan 8.270 nan 0.000 0.448 96 S N 1.569 117.250 115.700 -0.032 0.000 2.387 96 S HA -0.243 4.227 4.470 -0.000 0.000 0.230 96 S C 1.279 175.854 174.600 -0.043 0.000 1.035 96 S CA 1.761 59.932 58.200 -0.048 0.000 1.014 96 S CB -0.245 62.899 63.200 -0.093 0.000 0.836 96 S HN 0.638 nan 8.310 nan 0.000 0.466 97 E N 1.265 121.459 120.200 -0.010 0.000 2.004 97 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 97 E C 2.321 179.001 176.600 0.134 0.000 0.987 97 E CA 0.513 56.922 56.400 0.016 0.000 0.822 97 E CB -0.135 29.652 29.700 0.146 0.000 0.779 97 E HN 0.115 nan 8.360 nan 0.000 0.458 98 R N 0.717 121.325 120.500 0.181 0.000 2.292 98 R HA -0.280 4.060 4.340 -0.000 0.000 0.268 98 R C 2.115 178.525 176.300 0.184 0.000 1.150 98 R CA 1.821 58.079 56.100 0.264 0.000 0.993 98 R CB -0.678 29.710 30.300 0.148 0.000 0.901 98 R HN 0.253 nan 8.270 nan 0.000 0.470 99 R N -0.481 120.066 120.500 0.078 0.000 2.115 99 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 99 R C 2.444 178.738 176.300 -0.010 0.000 1.100 99 R CA 1.407 57.542 56.100 0.058 0.000 0.980 99 R CB -0.007 30.313 30.300 0.033 0.000 0.875 99 R HN 0.160 nan 8.270 nan 0.000 0.445 100 S N -0.099 115.516 115.700 -0.142 0.000 2.324 100 S HA -0.022 4.448 4.470 -0.000 0.000 0.210 100 S C 1.669 176.090 174.600 -0.298 0.000 1.027 100 S CA 0.739 58.790 58.200 -0.248 0.000 0.945 100 S CB -0.291 62.629 63.200 -0.466 0.000 0.908 100 S HN 0.229 nan 8.310 nan 0.000 0.496 101 Y N 0.242 120.324 120.300 -0.362 0.000 2.286 101 Y HA 0.215 4.765 4.550 -0.000 0.000 0.293 101 Y C 1.614 176.834 175.900 -1.133 0.000 1.124 101 Y CA 0.111 57.743 58.100 -0.780 0.000 1.178 101 Y CB -0.552 37.177 38.460 -1.219 0.000 1.010 101 Y HN 0.199 nan 8.280 nan 0.000 0.536 102 F N -1.219 118.675 119.950 -0.094 0.000 2.695 102 F HA 0.193 4.720 4.527 -0.000 0.000 0.303 102 F C 0.049 175.739 175.800 -0.183 0.000 1.091 102 F CA -0.403 57.500 58.000 -0.163 0.000 1.300 102 F CB -0.556 38.460 39.000 0.027 0.000 1.071 102 F HN 0.095 nan 8.300 nan 0.000 0.578 103 H N 0.313 119.461 119.070 0.129 0.000 2.702 103 H HA -0.174 4.382 4.556 -0.000 0.000 0.328 103 H C -0.209 175.218 175.328 0.166 0.000 1.111 103 H CA 0.295 56.403 56.048 0.100 0.000 1.109 103 H CB -2.094 27.701 29.762 0.055 0.000 1.606 103 H HN 0.453 nan 8.280 nan 0.000 0.399 104 E N 2.745 123.117 120.200 0.287 0.000 2.081 104 E HA 0.094 4.444 4.350 -0.000 0.000 0.281 104 E C 0.628 177.396 176.600 0.279 0.000 0.986 104 E CA -0.660 55.979 56.400 0.398 0.000 0.796 104 E CB 1.086 31.031 29.700 0.409 0.000 1.085 104 E HN 0.419 nan 8.360 nan 0.000 0.398 105 D N 3.002 123.544 120.400 0.235 0.000 2.368 105 D HA -0.058 4.582 4.640 -0.000 0.000 0.240 105 D C 0.305 176.714 176.300 0.181 0.000 1.169 105 D CA -0.279 53.815 54.000 0.157 0.000 0.906 105 D CB 1.198 42.053 40.800 0.091 0.000 1.187 105 D HN 0.286 nan 8.370 nan 0.000 0.435 106 D N -0.101 120.375 120.400 0.127 0.000 2.221 106 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 106 D C 1.525 177.897 176.300 0.120 0.000 0.982 106 D CA 1.241 55.309 54.000 0.114 0.000 0.857 106 D CB 0.224 41.079 40.800 0.091 0.000 0.934 106 D HN 0.283 nan 8.370 nan 0.000 0.475 107 K N -0.069 120.407 120.400 0.127 0.000 2.186 107 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 107 K C 1.692 178.399 176.600 0.178 0.000 1.052 107 K CA 0.029 56.388 56.287 0.119 0.000 0.965 107 K CB -0.590 31.964 32.500 0.090 0.000 0.746 107 K HN -0.036 nan 8.250 nan 0.000 0.457 108 F N 1.356 121.316 119.950 0.017 0.000 2.091 108 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 108 F C 1.700 177.498 175.800 -0.003 0.000 1.103 108 F CA 1.385 59.389 58.000 0.006 0.000 1.228 108 F CB -0.587 38.435 39.000 0.038 0.000 0.984 108 F HN -0.039 nan 8.300 nan 0.000 0.477 109 I N -0.148 120.476 120.570 0.091 0.000 2.099 109 I HA -0.358 3.811 4.170 -0.000 0.000 0.239 109 I C 2.704 178.794 176.117 -0.044 0.000 1.066 109 I CA 1.424 62.697 61.300 -0.046 0.000 1.324 109 I CB -1.001 37.010 38.000 0.018 0.000 1.037 109 I HN 0.194 nan 8.210 nan 0.000 0.401 110 A N 0.831 123.661 122.820 0.016 0.000 1.869 110 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 110 A C 1.911 179.485 177.584 -0.017 0.000 1.203 110 A CA 2.644 54.687 52.037 0.011 0.000 0.638 110 A CB -0.979 18.053 19.000 0.053 0.000 0.831 110 A HN 0.430 nan 8.150 nan 0.000 0.450 111 D N -0.446 119.951 120.400 -0.004 0.000 2.149 111 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 111 D C 1.877 178.139 176.300 -0.062 0.000 0.990 111 D CA 1.504 55.489 54.000 -0.025 0.000 0.839 111 D CB -0.293 40.496 40.800 -0.018 0.000 0.948 111 D HN 0.547 nan 8.370 nan 0.000 0.460 112 K N -0.244 120.077 120.400 -0.131 0.000 2.211 112 K HA -0.023 4.296 4.320 -0.000 0.000 0.203 112 K C 1.873 178.425 176.600 -0.079 0.000 1.050 112 K CA 1.027 57.219 56.287 -0.158 0.000 0.945 112 K CB 0.034 32.346 32.500 -0.312 0.000 0.732 112 K HN 0.112 nan 8.250 nan 0.000 0.451 113 T N 0.903 115.399 114.554 -0.097 0.000 2.896 113 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 113 T C 1.728 176.349 174.700 -0.131 0.000 1.050 113 T CA 0.775 62.797 62.100 -0.129 0.000 1.140 113 T CB 0.105 68.871 68.868 -0.170 0.000 0.877 113 T HN 0.197 nan 8.240 nan 0.000 0.457 114 K N 0.422 120.773 120.400 -0.082 0.000 2.001 114 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 114 K C 2.096 178.669 176.600 -0.045 0.000 1.048 114 K CA 1.232 57.477 56.287 -0.068 0.000 0.932 114 K CB -0.322 32.165 32.500 -0.022 0.000 0.715 114 K HN 0.295 nan 8.250 nan 0.000 0.437 115 F N 1.427 121.293 119.950 -0.141 0.000 2.134 115 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 115 F C 1.954 177.670 175.800 -0.140 0.000 1.097 115 F CA 1.457 59.373 58.000 -0.139 0.000 1.264 115 F CB -0.451 38.449 39.000 -0.167 0.000 1.001 115 F HN 0.090 nan 8.300 nan 0.000 0.479 116 A N 0.626 123.324 122.820 -0.202 0.000 1.902 116 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 116 A C 2.267 179.650 177.584 -0.335 0.000 1.181 116 A CA 1.826 53.679 52.037 -0.306 0.000 0.623 116 A CB -1.162 17.743 19.000 -0.159 0.000 0.818 116 A HN 0.486 nan 8.150 nan 0.000 0.443 117 L N -0.657 120.403 121.223 -0.272 0.000 2.056 117 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 117 L C 2.847 179.561 176.870 -0.260 0.000 1.078 117 L CA 0.988 55.670 54.840 -0.263 0.000 0.749 117 L CB -0.813 41.102 42.059 -0.239 0.000 0.901 117 L HN 0.466 nan 8.230 nan 0.000 0.433 118 G N -0.784 107.859 108.800 -0.261 0.000 2.469 118 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 118 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 118 G C 1.471 176.190 174.900 -0.301 0.000 1.150 118 G CA 0.363 45.319 45.100 -0.240 0.000 0.763 118 G HN 0.288 nan 8.290 nan 0.000 0.561 119 Q N 0.068 119.587 119.800 -0.468 0.000 2.437 119 Q HA 0.050 4.390 4.340 -0.000 0.000 0.210 119 Q C 1.885 177.710 176.000 -0.292 0.000 0.972 119 Q CA 0.923 56.463 55.803 -0.438 0.000 0.903 119 Q CB -0.221 28.129 28.738 -0.646 0.000 0.967 119 Q HN 0.688 nan 8.270 nan 0.000 0.486 120 G N -0.265 108.373 108.800 -0.271 0.000 2.132 120 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.228 120 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.228 120 G C -0.149 174.594 174.900 -0.261 0.000 1.000 120 G CA 0.164 45.127 45.100 -0.229 0.000 0.693 120 G HN 0.197 nan 8.290 nan 0.000 0.515 121 V N 0.651 120.384 119.914 -0.301 0.000 2.459 121 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 121 V C 1.213 177.038 176.094 -0.450 0.000 1.029 121 V CA -0.105 61.990 62.300 -0.341 0.000 0.874 121 V CB 1.653 33.324 31.823 -0.253 0.000 0.985 121 V HN 0.769 nan 8.190 nan 0.000 0.438 122 G N 3.569 111.900 108.800 -0.781 0.000 2.544 122 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 122 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 122 G C -0.587 174.078 174.900 -0.392 0.000 1.247 122 G CA -0.120 44.335 45.100 -1.076 0.000 0.840 122 G HN 0.556 nan 8.290 nan 0.000 0.578 123 V N 2.792 122.682 119.914 -0.041 0.000 2.459 123 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 123 V C 0.165 176.441 176.094 0.303 0.000 1.029 123 V CA -0.561 61.802 62.300 0.104 0.000 0.874 123 V CB 1.648 33.423 31.823 -0.079 0.000 0.985 123 V HN 0.577 nan 8.190 nan 0.000 0.438 124 I N 5.410 126.118 120.570 0.230 0.000 2.321 124 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 124 I C -0.742 175.381 176.117 0.011 0.000 0.998 124 I CA -0.528 60.804 61.300 0.053 0.000 1.227 124 I CB 1.564 39.564 38.000 -0.000 0.000 1.368 124 I HN 0.368 nan 8.210 nan 0.000 0.466 125 L N 8.147 129.358 121.223 -0.020 0.000 2.298 125 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 125 L C -0.537 176.329 176.870 -0.007 0.000 1.013 125 L CA -0.023 54.806 54.840 -0.019 0.000 0.824 125 L CB 0.839 42.879 42.059 -0.031 0.000 1.221 125 L HN 0.630 nan 8.230 nan 0.000 0.418 126 C N 5.477 124.770 119.300 -0.012 0.000 2.364 126 C HA 0.797 5.257 4.460 -0.000 0.000 0.356 126 C C 0.213 175.201 174.990 -0.004 0.000 1.201 126 C CA -0.946 58.056 59.018 -0.026 0.000 2.227 126 C CB 0.435 28.144 27.740 -0.051 0.000 2.387 126 C HN 0.825 nan 8.230 nan 0.000 0.546 127 I N -0.281 120.280 120.570 -0.015 0.000 2.994 127 I HA 1.016 5.186 4.170 -0.000 0.000 0.306 127 I C -0.231 175.849 176.117 -0.063 0.000 1.195 127 I CA -0.436 60.878 61.300 0.024 0.000 1.001 127 I CB 2.225 40.295 38.000 0.117 0.000 1.244 127 I HN 0.944 nan 8.210 nan 0.000 0.437 128 G N 2.117 110.909 108.800 -0.013 0.000 2.347 128 G HA2 0.414 4.374 3.960 -0.000 0.000 0.303 128 G HA3 0.414 4.374 3.960 -0.000 0.000 0.303 128 G C -2.114 172.823 174.900 0.063 0.000 1.481 128 G CA -0.623 44.428 45.100 -0.081 0.000 0.914 128 G HN 1.007 nan 8.290 nan 0.000 0.638 129 E N -0.225 120.082 120.200 0.178 0.000 2.244 129 E HA 0.740 5.090 4.350 -0.000 0.000 0.266 129 E C 0.469 177.223 176.600 0.256 0.000 0.914 129 E CA -0.256 56.261 56.400 0.196 0.000 0.794 129 E CB 1.323 31.145 29.700 0.203 0.000 1.210 129 E HN 0.897 nan 8.360 nan 0.000 0.414 130 T N -0.782 113.868 114.554 0.159 0.000 2.771 130 T HA 0.160 4.510 4.350 -0.000 0.000 0.290 130 T C 1.148 175.941 174.700 0.156 0.000 1.005 130 T CA -0.676 61.523 62.100 0.165 0.000 0.944 130 T CB 0.347 69.259 68.868 0.074 0.000 1.147 130 T HN 0.330 nan 8.240 nan 0.000 0.534 131 L N 0.347 121.648 121.223 0.130 0.000 2.376 131 L HA 0.108 4.448 4.340 -0.000 0.000 0.219 131 L C 2.284 179.139 176.870 -0.025 0.000 1.133 131 L CA 1.499 56.361 54.840 0.037 0.000 0.816 131 L CB -1.228 40.880 42.059 0.082 0.000 0.933 131 L HN 0.615 nan 8.230 nan 0.000 0.449 132 E N -0.311 119.891 120.200 0.003 0.000 2.230 132 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 132 E C 1.842 178.429 176.600 -0.021 0.000 0.987 132 E CA 0.714 57.109 56.400 -0.009 0.000 0.841 132 E CB 0.127 29.831 29.700 0.007 0.000 0.783 132 E HN 0.641 nan 8.360 nan 0.000 0.481 133 E N 0.334 120.525 120.200 -0.014 0.000 2.250 133 E HA -0.030 4.319 4.350 -0.000 0.000 0.192 133 E C 1.918 178.477 176.600 -0.070 0.000 0.986 133 E CA 0.176 56.565 56.400 -0.019 0.000 0.849 133 E CB 0.264 29.973 29.700 0.016 0.000 0.797 133 E HN -0.103 nan 8.360 nan 0.000 0.482 134 K N 1.912 122.229 120.400 -0.139 0.000 1.984 134 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 134 K C 2.063 178.525 176.600 -0.230 0.000 1.046 134 K CA 1.610 57.716 56.287 -0.301 0.000 0.934 134 K CB -0.074 32.033 32.500 -0.655 0.000 0.717 134 K HN 0.103 nan 8.250 nan 0.000 0.438 135 K N -0.367 119.933 120.400 -0.166 0.000 2.217 135 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 135 K C 1.938 178.490 176.600 -0.081 0.000 1.051 135 K CA 1.260 57.477 56.287 -0.116 0.000 0.952 135 K CB -0.200 32.254 32.500 -0.077 0.000 0.736 135 K HN 0.006 nan 8.250 nan 0.000 0.453 136 A N 1.338 124.119 122.820 -0.066 0.000 2.014 136 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 136 A C 1.724 179.279 177.584 -0.048 0.000 1.163 136 A CA 0.960 52.969 52.037 -0.046 0.000 0.652 136 A CB -0.745 18.236 19.000 -0.033 0.000 0.808 136 A HN 0.667 nan 8.150 nan 0.000 0.449 137 G N -1.475 107.287 108.800 -0.064 0.000 2.164 137 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 137 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 137 G C 0.553 175.429 174.900 -0.040 0.000 1.031 137 G CA 0.643 45.709 45.100 -0.058 0.000 0.730 137 G HN 0.347 nan 8.290 nan 0.000 0.501 138 K N 0.017 120.395 120.400 -0.036 0.000 2.379 138 K HA 0.250 4.569 4.320 -0.000 0.000 0.194 138 K C 2.491 179.088 176.600 -0.005 0.000 1.031 138 K CA 1.174 57.450 56.287 -0.019 0.000 1.037 138 K CB -0.321 32.171 32.500 -0.013 0.000 0.824 138 K HN 0.332 nan 8.250 nan 0.000 0.516 139 T N 1.532 116.088 114.554 0.003 0.000 2.515 139 T HA -0.273 4.077 4.350 -0.000 0.000 0.246 139 T C 1.364 176.095 174.700 0.052 0.000 1.268 139 T CA 1.807 63.941 62.100 0.057 0.000 1.136 139 T CB -0.336 68.564 68.868 0.054 0.000 0.847 139 T HN 0.095 nan 8.240 nan 0.000 0.442 140 L N 1.228 122.453 121.223 0.003 0.000 2.109 140 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 140 L C 2.366 179.183 176.870 -0.088 0.000 1.086 140 L CA 2.217 57.033 54.840 -0.040 0.000 0.760 140 L CB -1.236 40.789 42.059 -0.056 0.000 0.910 140 L HN 0.588 nan 8.230 nan 0.000 0.437 141 D N -1.676 118.681 120.400 -0.071 0.000 2.277 141 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 141 D C 2.048 178.308 176.300 -0.065 0.000 0.962 141 D CA 0.369 54.314 54.000 -0.091 0.000 0.865 141 D CB -0.239 40.525 40.800 -0.060 0.000 0.939 141 D HN 0.018 nan 8.370 nan 0.000 0.510 142 V N 0.863 120.763 119.914 -0.023 0.000 2.270 142 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 142 V C 2.687 178.786 176.094 0.008 0.000 1.043 142 V CA 1.685 63.989 62.300 0.007 0.000 1.014 142 V CB -0.104 31.743 31.823 0.040 0.000 0.645 142 V HN 0.427 nan 8.190 nan 0.000 0.447 143 V N -1.662 118.262 119.914 0.017 0.000 2.307 143 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 143 V C 2.171 178.229 176.094 -0.060 0.000 1.045 143 V CA 2.126 64.448 62.300 0.037 0.000 1.024 143 V CB -1.056 30.828 31.823 0.101 0.000 0.651 143 V HN 0.606 nan 8.190 nan 0.000 0.449 144 E N 0.516 120.559 120.200 -0.262 0.000 2.097 144 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 144 E C 2.398 178.876 176.600 -0.204 0.000 1.000 144 E CA 2.021 58.065 56.400 -0.594 0.000 0.804 144 E CB -0.259 28.926 29.700 -0.859 0.000 0.740 144 E HN 0.686 nan 8.360 nan 0.000 0.454 145 R N 1.058 121.505 120.500 -0.089 0.000 2.073 145 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 145 R C 2.285 178.622 176.300 0.062 0.000 1.134 145 R CA 1.761 57.864 56.100 0.005 0.000 0.952 145 R CB -0.028 30.275 30.300 0.004 0.000 0.850 145 R HN 0.171 nan 8.270 nan 0.000 0.433 146 Q N 0.028 119.865 119.800 0.063 0.000 2.096 146 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 146 Q C 2.187 178.273 176.000 0.144 0.000 0.982 146 Q CA 1.687 57.546 55.803 0.094 0.000 0.850 146 Q CB -0.055 28.735 28.738 0.087 0.000 0.901 146 Q HN 0.400 nan 8.270 nan 0.000 0.422 147 L N 0.043 121.375 121.223 0.183 0.000 2.209 147 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 147 L C 1.936 179.001 176.870 0.326 0.000 1.094 147 L CA 0.292 55.309 54.840 0.294 0.000 0.790 147 L CB -0.097 42.181 42.059 0.366 0.000 0.932 147 L HN 0.197 nan 8.230 nan 0.000 0.447 148 N N 0.319 119.201 118.700 0.303 0.000 2.142 148 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 148 N C 1.854 177.479 175.510 0.191 0.000 1.023 148 N CA 1.373 54.589 53.050 0.277 0.000 0.852 148 N CB -0.093 38.544 38.487 0.250 0.000 0.998 148 N HN 0.269 nan 8.380 nan 0.000 0.424 149 A N 0.048 122.964 122.820 0.160 0.000 1.917 149 A HA -0.138 4.181 4.320 -0.000 0.000 0.219 149 A C 2.361 180.027 177.584 0.138 0.000 1.182 149 A CA 1.782 53.896 52.037 0.128 0.000 0.633 149 A CB -0.858 18.207 19.000 0.110 0.000 0.819 149 A HN 0.139 nan 8.150 nan 0.000 0.448 150 V N -0.527 119.496 119.914 0.181 0.000 2.283 150 V HA -0.193 3.927 4.120 -0.000 0.000 0.243 150 V C 2.410 178.666 176.094 0.270 0.000 1.039 150 V CA 1.631 64.047 62.300 0.193 0.000 1.016 150 V CB -0.922 31.043 31.823 0.237 0.000 0.650 150 V HN 0.456 nan 8.190 nan 0.000 0.449 151 L N 0.349 121.789 121.223 0.361 0.000 2.064 151 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 151 L C 2.596 179.576 176.870 0.183 0.000 1.077 151 L CA 1.883 56.899 54.840 0.295 0.000 0.766 151 L CB -1.176 40.959 42.059 0.126 0.000 0.890 151 L HN 0.368 nan 8.230 nan 0.000 0.435 152 E N -0.672 119.612 120.200 0.139 0.000 2.153 152 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 152 E C 2.134 178.787 176.600 0.090 0.000 0.988 152 E CA 0.889 57.347 56.400 0.098 0.000 0.811 152 E CB -0.073 29.677 29.700 0.083 0.000 0.746 152 E HN 0.540 nan 8.360 nan 0.000 0.466 153 E N 0.060 120.318 120.200 0.096 0.000 2.075 153 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 153 E C 0.462 177.097 176.600 0.058 0.000 0.969 153 E CA 0.230 56.668 56.400 0.063 0.000 0.815 153 E CB 0.326 30.050 29.700 0.041 0.000 0.776 153 E HN -0.010 nan 8.360 nan 0.000 0.457 154 V N 3.278 123.245 119.914 0.088 0.000 2.370 154 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 154 V C 0.401 176.616 176.094 0.202 0.000 1.029 154 V CA -0.292 62.030 62.300 0.036 0.000 0.870 154 V CB 1.398 33.120 31.823 -0.168 0.000 0.984 154 V HN -0.011 nan 8.190 nan 0.000 0.451 155 K N 3.337 123.815 120.400 0.130 0.000 3.045 155 K HA 0.430 4.750 4.320 -0.000 0.000 0.211 155 K C -0.718 175.976 176.600 0.157 0.000 1.141 155 K CA -0.204 56.189 56.287 0.176 0.000 1.036 155 K CB 0.598 33.152 32.500 0.091 0.000 0.851 155 K HN 0.759 nan 8.250 nan 0.000 0.462 156 D N -0.844 119.675 120.400 0.198 0.000 2.878 156 D HA 0.186 4.826 4.640 -0.000 0.000 0.211 156 D C -1.239 175.144 176.300 0.138 0.000 1.271 156 D CA -0.323 53.771 54.000 0.157 0.000 0.845 156 D CB 0.562 41.382 40.800 0.033 0.000 1.679 156 D HN -0.020 nan 8.370 nan 0.000 0.536 157 W N 2.728 124.010 121.300 -0.030 0.000 1.887 157 W HA 0.263 4.923 4.660 -0.000 0.000 0.324 157 W C 1.375 177.882 176.519 -0.020 0.000 0.892 157 W CA -0.171 57.158 57.345 -0.027 0.000 2.330 157 W CB 0.762 30.205 29.460 -0.028 0.000 1.197 157 W HN 0.329 nan 8.180 nan 0.000 0.547 158 T N 0.009 114.628 114.554 0.109 0.000 2.904 158 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 158 T C 0.853 175.582 174.700 0.048 0.000 1.059 158 T CA 1.258 63.399 62.100 0.068 0.000 1.137 158 T CB -0.091 68.797 68.868 0.033 0.000 0.879 158 T HN 0.099 nan 8.240 nan 0.000 0.467 159 N N 0.839 119.533 118.700 -0.009 0.000 2.610 159 N HA 0.369 5.109 4.740 -0.000 0.000 0.309 159 N C -1.467 174.043 175.510 0.001 0.000 1.536 159 N CA -0.154 52.879 53.050 -0.029 0.000 0.954 159 N CB 1.220 39.584 38.487 -0.205 0.000 1.310 159 N HN 0.048 nan 8.380 nan 0.000 0.502 160 V N 1.142 121.096 119.914 0.067 0.000 2.540 160 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 160 V C -0.285 175.856 176.094 0.078 0.000 1.035 160 V CA -0.990 61.338 62.300 0.047 0.000 0.873 160 V CB 1.908 33.672 31.823 -0.098 0.000 0.992 160 V HN 0.060 nan 8.190 nan 0.000 0.428 161 V N 3.770 123.671 119.914 -0.021 0.000 2.459 161 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 161 V C -0.313 175.724 176.094 -0.096 0.000 1.029 161 V CA -0.612 61.570 62.300 -0.197 0.000 0.874 161 V CB 1.560 32.960 31.823 -0.704 0.000 0.985 161 V HN 0.476 nan 8.190 nan 0.000 0.438 162 V N 3.662 123.562 119.914 -0.023 0.000 2.785 162 V HA 0.831 4.951 4.120 -0.000 0.000 0.300 162 V C 0.739 176.805 176.094 -0.047 0.000 1.062 162 V CA 0.271 62.582 62.300 0.018 0.000 1.029 162 V CB 1.478 33.355 31.823 0.090 0.000 1.024 162 V HN 1.376 nan 8.190 nan 0.000 0.477 163 A N 3.097 125.897 122.820 -0.033 0.000 2.343 163 A HA 0.653 4.973 4.320 -0.000 0.000 0.308 163 A C -1.379 176.186 177.584 -0.033 0.000 1.092 163 A CA -0.495 51.511 52.037 -0.052 0.000 0.751 163 A CB 0.824 19.782 19.000 -0.070 0.000 1.203 163 A HN 0.827 nan 8.150 nan 0.000 0.452 164 Y N 2.105 122.320 120.300 -0.142 0.000 2.434 164 Y HA 0.463 5.013 4.550 -0.000 0.000 0.341 164 Y C -0.151 175.669 175.900 -0.134 0.000 0.965 164 Y CA -0.361 57.675 58.100 -0.107 0.000 1.205 164 Y CB 0.836 39.217 38.460 -0.132 0.000 1.121 164 Y HN 0.685 nan 8.280 nan 0.000 0.507 165 E N 8.845 128.637 120.200 -0.679 0.000 1.993 165 E HA 0.192 4.542 4.350 -0.000 0.000 0.271 165 E C -2.514 173.584 176.600 -0.838 0.000 1.008 165 E CA -2.324 53.705 56.400 -0.619 0.000 0.814 165 E CB 0.352 29.835 29.700 -0.362 0.000 1.098 165 E HN 0.471 nan 8.360 nan 0.000 0.407 166 P HA -0.081 nan 4.420 nan 0.000 0.259 166 P C 0.824 177.666 177.300 -0.763 0.000 1.211 166 P CA 0.199 62.759 63.100 -0.900 0.000 0.810 166 P CB 0.824 31.917 31.700 -1.011 0.000 0.815 167 V N 3.311 123.022 119.914 -0.338 0.000 3.026 167 V HA -0.127 3.993 4.120 -0.000 0.000 0.265 167 V C 1.398 177.467 176.094 -0.042 0.000 1.121 167 V CA 1.017 63.236 62.300 -0.135 0.000 1.142 167 V CB -1.186 30.641 31.823 0.006 0.000 0.730 167 V HN 0.662 nan 8.190 nan 0.000 0.503 168 W N -0.102 121.200 121.300 0.003 0.000 1.694 168 W HA 0.722 5.382 4.660 -0.000 0.000 0.425 168 W C 0.319 176.875 176.519 0.061 0.000 0.615 168 W CA 0.012 57.379 57.345 0.036 0.000 2.237 168 W CB -0.979 28.514 29.460 0.056 0.000 1.478 168 W HN 0.185 nan 8.180 nan 0.000 0.427 169 A N 0.522 123.259 122.820 -0.139 0.000 3.137 169 A HA 0.064 4.383 4.320 -0.000 0.000 0.192 169 A C 0.305 177.824 177.584 -0.108 0.000 1.546 169 A CA -0.409 51.543 52.037 -0.141 0.000 1.366 169 A CB -1.058 17.788 19.000 -0.258 0.000 1.113 169 A HN 0.147 nan 8.150 nan 0.000 0.391 170 I N 2.191 122.667 120.570 -0.156 0.000 2.845 170 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 170 I C 1.705 177.793 176.117 -0.048 0.000 1.202 170 I CA 1.474 62.705 61.300 -0.115 0.000 1.406 170 I CB -0.256 37.671 38.000 -0.121 0.000 1.383 170 I HN 1.057 nan 8.210 nan 0.000 0.549 171 G N 4.190 112.975 108.800 -0.025 0.000 2.205 171 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.269 171 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.269 171 G C 1.048 175.958 174.900 0.018 0.000 0.977 171 G CA 1.079 46.182 45.100 0.005 0.000 0.652 171 G HN 0.780 nan 8.290 nan 0.000 0.539 172 T N -2.850 111.714 114.554 0.016 0.000 2.985 172 T HA 0.374 4.724 4.350 -0.000 0.000 0.266 172 T C 2.405 177.128 174.700 0.038 0.000 1.076 172 T CA 1.736 63.856 62.100 0.034 0.000 1.135 172 T CB -0.039 68.858 68.868 0.047 0.000 0.890 172 T HN 2.225 nan 8.240 nan 0.000 0.480 173 G N 0.663 109.482 108.800 0.033 0.000 2.130 173 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 173 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 173 G C -0.409 174.524 174.900 0.054 0.000 0.999 173 G CA 0.015 45.138 45.100 0.039 0.000 0.686 173 G HN 0.648 nan 8.290 nan 0.000 0.515 174 L N 0.454 121.715 121.223 0.063 0.000 2.386 174 L HA 0.858 5.198 4.340 -0.000 0.000 0.271 174 L C 0.238 177.171 176.870 0.105 0.000 0.993 174 L CA -0.097 54.795 54.840 0.087 0.000 0.819 174 L CB 2.184 44.303 42.059 0.100 0.000 1.294 174 L HN 0.582 nan 8.230 nan 0.000 0.414 175 A N 3.352 126.264 122.820 0.154 0.000 2.277 175 A HA 0.803 5.123 4.320 -0.000 0.000 0.318 175 A C 0.058 177.772 177.584 0.217 0.000 1.339 175 A CA -0.392 51.804 52.037 0.264 0.000 0.875 175 A CB 0.598 19.834 19.000 0.393 0.000 1.158 175 A HN 0.819 nan 8.150 nan 0.000 0.514 176 A N 3.061 126.003 122.820 0.203 0.000 2.567 176 A HA 0.447 4.767 4.320 -0.000 0.000 0.240 176 A C 1.128 178.812 177.584 0.167 0.000 1.053 176 A CA 0.744 52.904 52.037 0.206 0.000 0.755 176 A CB -0.515 18.535 19.000 0.084 0.000 0.978 176 A HN 1.776 nan 8.150 nan 0.000 0.507 177 T N 2.305 116.938 114.554 0.131 0.000 2.946 177 T HA 0.181 4.531 4.350 -0.000 0.000 0.312 177 T C -1.062 173.633 174.700 -0.008 0.000 1.066 177 T CA -0.401 61.715 62.100 0.027 0.000 1.138 177 T CB 0.245 69.126 68.868 0.022 0.000 1.014 177 T HN 0.581 nan 8.240 nan 0.000 0.544 178 P HA -0.273 nan 4.420 nan 0.000 0.225 178 P C 0.973 178.243 177.300 -0.050 0.000 1.154 178 P CA 1.678 64.674 63.100 -0.175 0.000 0.885 178 P CB 0.191 31.648 31.700 -0.406 0.000 0.785 179 E N 0.180 120.358 120.200 -0.036 0.000 2.021 179 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 179 E C 1.724 178.339 176.600 0.024 0.000 0.980 179 E CA 1.677 58.073 56.400 -0.007 0.000 0.803 179 E CB -1.220 28.478 29.700 -0.003 0.000 0.766 179 E HN 0.452 nan 8.360 nan 0.000 0.449 180 D N 0.635 121.074 120.400 0.065 0.000 2.219 180 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 180 D C 1.659 178.030 176.300 0.118 0.000 0.970 180 D CA 1.155 55.220 54.000 0.107 0.000 0.851 180 D CB -0.327 40.582 40.800 0.181 0.000 0.943 180 D HN 0.180 nan 8.370 nan 0.000 0.488 181 A N 0.601 123.476 122.820 0.091 0.000 1.851 181 A HA -0.293 4.026 4.320 -0.000 0.000 0.216 181 A C 2.274 179.809 177.584 -0.081 0.000 1.195 181 A CA 2.012 54.068 52.037 0.030 0.000 0.622 181 A CB -1.048 17.860 19.000 -0.153 0.000 0.831 181 A HN 0.212 nan 8.150 nan 0.000 0.444 182 Q N 0.279 120.027 119.800 -0.087 0.000 2.118 182 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 182 Q C 1.587 177.588 176.000 0.002 0.000 0.998 182 Q CA 2.693 58.454 55.803 -0.070 0.000 0.872 182 Q CB -0.698 28.023 28.738 -0.028 0.000 0.925 182 Q HN 0.702 nan 8.270 nan 0.000 0.414 183 D N -1.268 119.143 120.400 0.020 0.000 2.144 183 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 183 D C 1.748 178.066 176.300 0.030 0.000 0.978 183 D CA 1.197 55.215 54.000 0.029 0.000 0.833 183 D CB -0.077 40.741 40.800 0.030 0.000 0.961 183 D HN 0.432 nan 8.370 nan 0.000 0.470 184 I N -0.347 120.239 120.570 0.026 0.000 2.286 184 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 184 I C 2.168 178.277 176.117 -0.015 0.000 1.104 184 I CA 0.833 62.092 61.300 -0.069 0.000 1.397 184 I CB -0.335 37.480 38.000 -0.307 0.000 1.072 184 I HN 0.218 nan 8.210 nan 0.000 0.417 185 H N 0.583 119.587 119.070 -0.110 0.000 2.293 185 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 185 H C 2.416 177.734 175.328 -0.018 0.000 1.082 185 H CA 1.234 57.256 56.048 -0.044 0.000 1.308 185 H CB -0.066 29.700 29.762 0.007 0.000 1.375 185 H HN 0.361 nan 8.280 nan 0.000 0.495 186 A N 0.982 123.880 122.820 0.129 0.000 1.917 186 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 186 A C 2.632 180.244 177.584 0.047 0.000 1.182 186 A CA 1.977 54.055 52.037 0.069 0.000 0.633 186 A CB -0.737 18.293 19.000 0.049 0.000 0.819 186 A HN 0.314 nan 8.150 nan 0.000 0.448 187 S N 0.087 115.809 115.700 0.036 0.000 2.354 187 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 187 S C 1.845 176.479 174.600 0.057 0.000 1.035 187 S CA 1.706 59.925 58.200 0.032 0.000 1.037 187 S CB -0.711 62.492 63.200 0.004 0.000 0.956 187 S HN 0.752 nan 8.310 nan 0.000 0.428 188 I N 0.093 120.687 120.570 0.040 0.000 2.916 188 I HA -0.013 4.157 4.170 -0.000 0.000 0.267 188 I C 2.256 178.417 176.117 0.074 0.000 1.263 188 I CA 1.193 62.545 61.300 0.087 0.000 1.471 188 I CB -0.414 37.609 38.000 0.039 0.000 1.089 188 I HN 0.136 nan 8.210 nan 0.000 0.468 189 R N 2.004 122.528 120.500 0.040 0.000 2.119 189 R HA -0.032 4.307 4.340 -0.000 0.000 0.222 189 R C 2.091 178.387 176.300 -0.007 0.000 1.088 189 R CA 0.965 57.070 56.100 0.009 0.000 0.984 189 R CB 0.110 30.421 30.300 0.017 0.000 0.884 189 R HN 0.388 nan 8.270 nan 0.000 0.447 190 K N -0.648 119.767 120.400 0.025 0.000 2.243 190 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 190 K C 1.714 178.327 176.600 0.022 0.000 1.051 190 K CA 0.675 56.969 56.287 0.011 0.000 0.970 190 K CB -0.127 32.390 32.500 0.027 0.000 0.755 190 K HN 0.074 nan 8.250 nan 0.000 0.465 191 F N 2.258 122.175 119.950 -0.056 0.000 2.126 191 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 191 F C 1.735 177.473 175.800 -0.103 0.000 1.096 191 F CA 1.224 59.186 58.000 -0.063 0.000 1.255 191 F CB -0.169 38.801 39.000 -0.050 0.000 0.997 191 F HN -0.120 nan 8.300 nan 0.000 0.479 192 L N 0.232 121.255 121.223 -0.333 0.000 2.046 192 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 192 L C 2.740 179.374 176.870 -0.393 0.000 1.077 192 L CA 1.825 56.379 54.840 -0.478 0.000 0.747 192 L CB -2.040 39.806 42.059 -0.355 0.000 0.896 192 L HN 0.314 nan 8.230 nan 0.000 0.432 193 A N -1.163 121.513 122.820 -0.240 0.000 2.024 193 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 193 A C 2.616 180.084 177.584 -0.192 0.000 1.164 193 A CA 1.831 53.759 52.037 -0.181 0.000 0.643 193 A CB -0.500 18.437 19.000 -0.104 0.000 0.806 193 A HN 0.440 nan 8.150 nan 0.000 0.451 194 S N -0.557 115.002 115.700 -0.235 0.000 2.368 194 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 194 S C 1.794 176.237 174.600 -0.262 0.000 1.029 194 S CA 1.428 59.501 58.200 -0.211 0.000 0.988 194 S CB -0.167 62.913 63.200 -0.200 0.000 0.838 194 S HN 0.494 nan 8.310 nan 0.000 0.462 195 K N 0.550 120.704 120.400 -0.410 0.000 2.426 195 K HA 0.299 4.619 4.320 -0.000 0.000 0.193 195 K C 0.822 177.247 176.600 -0.291 0.000 1.028 195 K CA 0.328 56.393 56.287 -0.370 0.000 1.047 195 K CB 0.138 32.309 32.500 -0.548 0.000 0.821 195 K HN 0.452 nan 8.250 nan 0.000 0.513 196 L N -1.248 119.810 121.223 -0.275 0.000 3.664 196 L HA 0.257 4.597 4.340 -0.000 0.000 0.341 196 L C 0.418 177.201 176.870 -0.145 0.000 1.247 196 L CA -0.222 54.491 54.840 -0.213 0.000 1.133 196 L CB 0.903 42.786 42.059 -0.295 0.000 1.498 196 L HN 0.135 nan 8.230 nan 0.000 0.628 197 G N 0.536 109.255 108.800 -0.135 0.000 2.781 197 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.683 197 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.683 197 G C -0.104 174.742 174.900 -0.090 0.000 1.390 197 G CA -0.160 44.884 45.100 -0.093 0.000 0.850 197 G HN 0.083 nan 8.290 nan 0.000 0.557 198 D N 0.119 120.481 120.400 -0.063 0.000 2.144 198 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 198 D C 2.308 178.582 176.300 -0.043 0.000 0.984 198 D CA 1.638 55.608 54.000 -0.050 0.000 0.834 198 D CB 0.008 40.788 40.800 -0.033 0.000 0.955 198 D HN 0.442 nan 8.370 nan 0.000 0.465 199 K N 1.526 121.903 120.400 -0.038 0.000 2.001 199 K HA -0.133 4.187 4.320 -0.000 0.000 0.214 199 K C 1.882 178.466 176.600 -0.027 0.000 1.050 199 K CA 1.914 58.185 56.287 -0.026 0.000 0.934 199 K CB -0.709 31.779 32.500 -0.021 0.000 0.718 199 K HN 0.010 nan 8.250 nan 0.000 0.443 200 A N 0.283 123.077 122.820 -0.044 0.000 1.898 200 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 200 A C 2.370 179.923 177.584 -0.051 0.000 1.181 200 A CA 2.058 54.071 52.037 -0.041 0.000 0.620 200 A CB -1.087 17.871 19.000 -0.070 0.000 0.819 200 A HN 0.461 nan 8.150 nan 0.000 0.442 201 A N 0.378 123.147 122.820 -0.085 0.000 1.972 201 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 201 A C 2.474 180.036 177.584 -0.037 0.000 1.169 201 A CA 2.223 54.210 52.037 -0.083 0.000 0.635 201 A CB -0.907 18.032 19.000 -0.102 0.000 0.810 201 A HN 0.997 nan 8.150 nan 0.000 0.446 202 S N -0.196 115.490 115.700 -0.025 0.000 2.402 202 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 202 S C 1.500 176.104 174.600 0.007 0.000 1.021 202 S CA 1.578 59.774 58.200 -0.006 0.000 0.974 202 S CB -0.272 62.925 63.200 -0.005 0.000 0.800 202 S HN 0.607 nan 8.310 nan 0.000 0.484 203 E N 0.413 120.619 120.200 0.010 0.000 2.400 203 E HA 0.328 4.678 4.350 -0.000 0.000 0.195 203 E C 0.536 177.154 176.600 0.030 0.000 1.012 203 E CA -0.271 56.144 56.400 0.025 0.000 0.875 203 E CB 0.101 29.819 29.700 0.030 0.000 0.859 203 E HN 0.397 nan 8.360 nan 0.000 0.498 204 L N 1.719 122.957 121.223 0.025 0.000 2.461 204 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 204 L C -0.285 176.595 176.870 0.016 0.000 1.197 204 L CA 0.280 55.142 54.840 0.038 0.000 0.836 204 L CB 0.576 42.658 42.059 0.038 0.000 1.105 204 L HN -0.017 nan 8.230 nan 0.000 0.477 205 R N 4.215 124.706 120.500 -0.015 0.000 2.407 205 R HA 0.603 4.943 4.340 -0.000 0.000 0.303 205 R C -0.690 175.577 176.300 -0.055 0.000 0.981 205 R CA -0.253 55.819 56.100 -0.048 0.000 0.905 205 R CB 1.444 31.658 30.300 -0.144 0.000 1.099 205 R HN 0.545 nan 8.270 nan 0.000 0.459 206 I N 4.290 124.848 120.570 -0.019 0.000 2.436 206 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 206 I C -1.023 175.097 176.117 0.005 0.000 1.010 206 I CA -1.081 60.184 61.300 -0.058 0.000 1.098 206 I CB 1.441 39.372 38.000 -0.115 0.000 1.266 206 I HN 0.167 nan 8.210 nan 0.000 0.434 207 L N 6.051 127.261 121.223 -0.023 0.000 2.331 207 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 207 L C -0.476 176.512 176.870 0.196 0.000 1.022 207 L CA -0.722 54.150 54.840 0.053 0.000 0.812 207 L CB 0.894 42.945 42.059 -0.013 0.000 1.257 207 L HN 0.368 nan 8.230 nan 0.000 0.435 208 Y N 1.392 121.805 120.300 0.188 0.000 2.365 208 Y HA 0.602 5.152 4.550 -0.000 0.000 0.340 208 Y C 0.541 176.509 175.900 0.115 0.000 1.016 208 Y CA -0.246 57.987 58.100 0.222 0.000 1.196 208 Y CB 0.901 39.326 38.460 -0.058 0.000 1.167 208 Y HN 0.662 nan 8.280 nan 0.000 0.509 209 G N 2.651 111.125 108.800 -0.542 0.000 2.702 209 G HA2 0.533 4.493 3.960 -0.000 0.000 0.254 209 G HA3 0.533 4.493 3.960 -0.000 0.000 0.254 209 G C -0.178 174.240 174.900 -0.803 0.000 1.380 209 G CA -0.544 44.262 45.100 -0.490 0.000 1.042 209 G HN 1.466 nan 8.290 nan 0.000 0.557 210 G N -1.530 106.976 108.800 -0.489 0.000 2.850 210 G HA2 0.071 4.031 3.960 -0.000 0.000 0.686 210 G HA3 0.071 4.031 3.960 -0.000 0.000 0.686 210 G C 0.288 175.063 174.900 -0.208 0.000 1.164 210 G CA 0.022 44.886 45.100 -0.393 0.000 0.826 210 G HN 1.398 nan 8.290 nan 0.000 0.586 211 S N 0.916 116.587 115.700 -0.048 0.000 2.926 211 S HA 0.244 4.714 4.470 -0.000 0.000 0.288 211 S C 1.249 175.926 174.600 0.128 0.000 0.796 211 S CA 0.899 59.121 58.200 0.037 0.000 2.124 211 S CB -0.724 62.506 63.200 0.051 0.000 1.323 211 S HN 1.870 nan 8.310 nan 0.000 0.684 212 A N 3.412 126.283 122.820 0.084 0.000 2.354 212 A HA 0.659 4.979 4.320 -0.000 0.000 0.269 212 A C 0.406 177.978 177.584 -0.021 0.000 1.109 212 A CA -0.679 51.392 52.037 0.056 0.000 0.800 212 A CB 0.438 19.358 19.000 -0.133 0.000 1.045 212 A HN 0.845 nan 8.150 nan 0.000 0.489 213 N N -0.921 117.759 118.700 -0.034 0.000 3.179 213 N HA 0.463 5.203 4.740 -0.000 0.000 0.250 213 N C 0.822 176.316 175.510 -0.027 0.000 1.507 213 N CA -0.236 52.803 53.050 -0.017 0.000 0.883 213 N CB 0.339 38.839 38.487 0.021 0.000 1.435 213 N HN 0.423 nan 8.380 nan 0.000 0.532 214 G N -0.254 108.546 108.800 -0.001 0.000 2.469 214 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 214 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 214 G C 0.930 175.830 174.900 0.000 0.000 1.150 214 G CA 1.345 46.446 45.100 0.002 0.000 0.763 214 G HN 0.519 nan 8.290 nan 0.000 0.561 215 S N 1.348 117.050 115.700 0.004 0.000 2.402 215 S HA -0.119 4.351 4.470 -0.000 0.000 0.229 215 S C 2.016 176.613 174.600 -0.005 0.000 1.021 215 S CA 1.458 59.658 58.200 0.001 0.000 0.974 215 S CB -0.175 63.027 63.200 0.004 0.000 0.800 215 S HN 0.773 nan 8.310 nan 0.000 0.484 216 N N 0.751 119.452 118.700 0.002 0.000 2.197 216 N HA 0.287 5.027 4.740 -0.000 0.000 0.201 216 N C 1.062 176.587 175.510 0.025 0.000 1.148 216 N CA 0.601 53.645 53.050 -0.010 0.000 0.883 216 N CB -0.399 38.092 38.487 0.007 0.000 1.012 216 N HN 0.189 nan 8.380 nan 0.000 0.507 217 A N 0.295 123.144 122.820 0.049 0.000 2.178 217 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 217 A C 1.923 179.667 177.584 0.267 0.000 1.157 217 A CA 1.086 53.198 52.037 0.124 0.000 0.689 217 A CB -0.605 18.307 19.000 -0.147 0.000 0.787 217 A HN 0.179 nan 8.150 nan 0.000 0.465 218 V N 0.447 120.422 119.914 0.102 0.000 3.129 218 V HA -0.083 4.037 4.120 -0.000 0.000 0.259 218 V C 2.461 178.557 176.094 0.003 0.000 1.116 218 V CA 2.230 64.566 62.300 0.061 0.000 1.127 218 V CB -0.480 31.351 31.823 0.013 0.000 0.742 218 V HN 0.807 nan 8.190 nan 0.000 0.474 219 T N -3.526 110.970 114.554 -0.096 0.000 3.113 219 T HA 0.028 4.377 4.350 -0.000 0.000 0.256 219 T C 1.114 175.623 174.700 -0.318 0.000 1.131 219 T CA 0.584 62.545 62.100 -0.231 0.000 1.074 219 T CB -0.417 68.247 68.868 -0.340 0.000 0.944 219 T HN 0.389 nan 8.240 nan 0.000 0.516 220 F N 0.875 120.875 119.950 0.084 0.000 2.693 220 F HA 0.512 5.039 4.527 -0.000 0.000 0.303 220 F C 1.995 177.827 175.800 0.054 0.000 1.097 220 F CA -0.935 57.121 58.000 0.094 0.000 1.330 220 F CB 0.076 39.268 39.000 0.319 0.000 1.067 220 F HN 0.112 nan 8.300 nan 0.000 0.565 221 K N 0.742 121.225 120.400 0.139 0.000 2.001 221 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 221 K C -0.059 176.541 176.600 0.001 0.000 1.048 221 K CA 1.769 58.084 56.287 0.048 0.000 0.932 221 K CB -0.058 32.445 32.500 0.005 0.000 0.715 221 K HN 0.170 nan 8.250 nan 0.000 0.437 222 D N 0.761 121.158 120.400 -0.005 0.000 2.894 222 D HA 0.105 4.745 4.640 -0.000 0.000 0.248 222 D C -1.025 175.271 176.300 -0.007 0.000 1.291 222 D CA -0.058 53.933 54.000 -0.015 0.000 0.840 222 D CB 0.747 41.534 40.800 -0.021 0.000 1.044 222 D HN -0.129 nan 8.370 nan 0.000 0.484 223 K N 0.413 120.817 120.400 0.007 0.000 2.265 223 K HA 0.606 4.926 4.320 -0.000 0.000 0.267 223 K C 0.662 177.265 176.600 0.005 0.000 0.994 223 K CA -0.519 55.773 56.287 0.008 0.000 0.860 223 K CB 1.679 34.200 32.500 0.035 0.000 1.099 223 K HN 0.034 nan 8.250 nan 0.000 0.448 224 A N 2.833 125.656 122.820 0.006 0.000 1.970 224 A HA -0.059 4.260 4.320 -0.000 0.000 0.216 224 A C 0.999 178.604 177.584 0.034 0.000 1.170 224 A CA 1.248 53.294 52.037 0.016 0.000 0.645 224 A CB 0.019 19.029 19.000 0.016 0.000 0.816 224 A HN 0.741 nan 8.150 nan 0.000 0.447 225 D N -0.548 119.876 120.400 0.038 0.000 2.350 225 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 225 D C -0.183 176.216 176.300 0.165 0.000 1.031 225 D CA 0.309 54.365 54.000 0.095 0.000 0.861 225 D CB 0.463 41.336 40.800 0.122 0.000 0.926 225 D HN 0.120 nan 8.370 nan 0.000 0.520 226 V N 2.908 122.838 119.914 0.025 0.000 2.356 226 V HA 0.013 4.133 4.120 -0.000 0.000 0.258 226 V C 0.700 176.814 176.094 0.032 0.000 1.065 226 V CA 0.145 62.427 62.300 -0.030 0.000 0.935 226 V CB 1.160 32.858 31.823 -0.208 0.000 1.061 226 V HN -0.022 nan 8.190 nan 0.000 0.484 227 D N 3.703 124.155 120.400 0.085 0.000 2.349 227 D HA 0.303 4.943 4.640 -0.000 0.000 0.214 227 D C 0.885 177.239 176.300 0.090 0.000 1.063 227 D CA 0.876 54.940 54.000 0.106 0.000 0.847 227 D CB 1.519 42.367 40.800 0.080 0.000 0.933 227 D HN 0.698 nan 8.370 nan 0.000 0.513 228 G N -0.351 108.371 108.800 -0.131 0.000 2.348 228 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 228 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 228 G C -1.927 172.597 174.900 -0.627 0.000 1.258 228 G CA -0.863 43.966 45.100 -0.452 0.000 0.868 228 G HN -0.024 nan 8.290 nan 0.000 0.488 229 F N -0.933 119.007 119.950 -0.018 0.000 2.601 229 F HA 0.733 5.260 4.527 -0.000 0.000 0.309 229 F C -0.600 175.209 175.800 0.015 0.000 1.089 229 F CA -0.799 57.212 58.000 0.020 0.000 0.940 229 F CB 2.437 41.467 39.000 0.050 0.000 1.273 229 F HN 0.409 nan 8.300 nan 0.000 0.450 230 L N 3.712 125.047 121.223 0.186 0.000 2.353 230 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 230 L C -1.207 175.707 176.870 0.072 0.000 1.003 230 L CA -0.534 54.365 54.840 0.098 0.000 0.862 230 L CB 0.929 42.996 42.059 0.014 0.000 1.221 230 L HN 0.354 nan 8.230 nan 0.000 0.430 231 V N 4.588 124.580 119.914 0.130 0.000 2.498 231 V HA 0.626 4.746 4.120 -0.000 0.000 0.279 231 V C 0.929 177.048 176.094 0.041 0.000 1.048 231 V CA 0.260 62.627 62.300 0.111 0.000 0.967 231 V CB 0.653 32.629 31.823 0.255 0.000 0.988 231 V HN 0.813 nan 8.190 nan 0.000 0.473 232 G N 2.942 111.750 108.800 0.014 0.000 2.571 232 G HA2 0.261 4.221 3.960 -0.000 0.000 0.225 232 G HA3 0.261 4.221 3.960 -0.000 0.000 0.225 232 G C 1.386 176.286 174.900 0.000 0.000 1.731 232 G CA 0.548 45.654 45.100 0.010 0.000 0.858 232 G HN 0.902 nan 8.290 nan 0.000 0.611 233 G N 1.144 109.943 108.800 -0.003 0.000 2.476 233 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.218 233 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.218 233 G C 1.912 176.792 174.900 -0.034 0.000 1.164 233 G CA 1.842 46.932 45.100 -0.017 0.000 0.768 233 G HN 0.828 nan 8.290 nan 0.000 0.560 234 A N 0.487 123.305 122.820 -0.004 0.000 2.209 234 A HA 0.229 4.549 4.320 -0.000 0.000 0.212 234 A C 2.532 180.106 177.584 -0.018 0.000 1.158 234 A CA 1.656 53.708 52.037 0.025 0.000 0.742 234 A CB -0.266 18.788 19.000 0.091 0.000 0.790 234 A HN 0.302 nan 8.150 nan 0.000 0.472 235 S N 0.132 115.708 115.700 -0.205 0.000 2.399 235 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 235 S C 1.585 175.914 174.600 -0.451 0.000 1.022 235 S CA 1.315 59.131 58.200 -0.641 0.000 0.983 235 S CB -0.238 62.739 63.200 -0.372 0.000 0.803 235 S HN 0.431 nan 8.310 nan 0.000 0.480 236 L N 1.199 122.218 121.223 -0.340 0.000 2.068 236 L HA 0.165 4.505 4.340 -0.000 0.000 0.204 236 L C 1.157 177.911 176.870 -0.193 0.000 1.076 236 L CA 1.269 55.888 54.840 -0.367 0.000 0.753 236 L CB -1.093 40.788 42.059 -0.297 0.000 0.910 236 L HN 0.175 nan 8.230 nan 0.000 0.439 237 K N 1.198 121.535 120.400 -0.106 0.000 2.276 237 K HA 0.051 4.371 4.320 -0.000 0.000 0.259 237 K C -1.442 175.169 176.600 0.019 0.000 1.001 237 K CA -1.202 55.063 56.287 -0.037 0.000 0.927 237 K CB 0.190 32.683 32.500 -0.011 0.000 0.969 237 K HN -0.026 nan 8.250 nan 0.000 0.490 238 P HA -0.174 nan 4.420 nan 0.000 0.225 238 P C 0.615 177.963 177.300 0.080 0.000 1.148 238 P CA 1.244 64.377 63.100 0.056 0.000 0.779 238 P CB 0.079 31.795 31.700 0.027 0.000 0.780 239 E N -1.293 118.953 120.200 0.077 0.000 2.478 239 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 239 E C 1.589 178.259 176.600 0.117 0.000 1.046 239 E CA 0.025 56.468 56.400 0.072 0.000 0.870 239 E CB -0.971 28.759 29.700 0.049 0.000 0.818 239 E HN 0.094 nan 8.360 nan 0.000 0.527 240 F N 2.052 122.001 119.950 -0.002 0.000 2.250 240 F HA -0.174 4.353 4.527 0.000 0.000 0.301 240 F C 1.852 177.664 175.800 0.021 0.000 1.077 240 F CA 0.927 58.933 58.000 0.010 0.000 1.348 240 F CB -0.018 38.995 39.000 0.023 0.000 1.040 240 F HN -0.120 nan 8.300 nan 0.000 0.509 241 V N -0.265 119.658 119.914 0.016 0.000 2.407 241 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 241 V C 2.107 178.163 176.094 -0.064 0.000 1.041 241 V CA 1.837 64.097 62.300 -0.066 0.000 1.040 241 V CB -0.665 31.162 31.823 0.008 0.000 0.671 241 V HN 0.145 nan 8.190 nan 0.000 0.455 242 D N 0.593 120.982 120.400 -0.019 0.000 2.133 242 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 242 D C 1.964 178.258 176.300 -0.012 0.000 0.997 242 D CA 1.560 55.555 54.000 -0.008 0.000 0.840 242 D CB -0.249 40.554 40.800 0.005 0.000 0.947 242 D HN 0.424 nan 8.370 nan 0.000 0.452 243 I N 0.757 121.303 120.570 -0.039 0.000 2.614 243 I HA -0.190 3.980 4.170 -0.000 0.000 0.258 243 I C 1.985 178.132 176.117 0.050 0.000 1.189 243 I CA 0.430 61.719 61.300 -0.019 0.000 1.462 243 I CB -0.240 37.709 38.000 -0.085 0.000 1.092 243 I HN 0.041 nan 8.210 nan 0.000 0.442 244 I N -2.079 118.444 120.570 -0.079 0.000 3.111 244 I HA -0.024 4.146 4.170 -0.000 0.000 0.272 244 I C 1.342 177.535 176.117 0.127 0.000 1.268 244 I CA 1.263 62.569 61.300 0.011 0.000 1.467 244 I CB -0.742 37.156 38.000 -0.171 0.000 1.087 244 I HN 0.096 nan 8.210 nan 0.000 0.467 245 N N 0.668 119.405 118.700 0.061 0.000 2.214 245 N HA 0.074 4.814 4.740 -0.000 0.000 0.214 245 N C 1.648 177.171 175.510 0.022 0.000 1.132 245 N CA 0.814 53.883 53.050 0.032 0.000 0.856 245 N CB 0.402 38.893 38.487 0.006 0.000 1.020 245 N HN 0.589 nan 8.380 nan 0.000 0.509 246 S N 0.516 116.255 115.700 0.064 0.000 2.368 246 S HA 0.006 4.476 4.470 -0.000 0.000 0.224 246 S C 0.983 175.560 174.600 -0.039 0.000 1.029 246 S CA 0.504 58.735 58.200 0.051 0.000 0.988 246 S CB 0.120 63.425 63.200 0.175 0.000 0.838 246 S HN 0.092 nan 8.310 nan 0.000 0.462 247 R N 3.252 123.640 120.500 -0.185 0.000 2.202 247 R HA 0.416 4.756 4.340 -0.000 0.000 0.334 247 R C -0.812 175.371 176.300 -0.196 0.000 1.036 247 R CA -0.156 55.751 56.100 -0.323 0.000 0.878 247 R CB 0.500 30.303 30.300 -0.828 0.000 1.067 247 R HN 0.701 nan 8.270 nan 0.000 0.457 248 N N 0.000 118.630 118.700 -0.117 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 248 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667