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 2zrc_1_A DATA FIRST_RESID 5 DATA SEQUENCE APDREKALEL AMAQIDKNFG KGSVMRLGEE VRQPISVIPT GSISLDVALG DATA SEQUENCE IGGLPRGRVI EIYGPESSGK TTVALHAVAN AQAAGGIAAF IDAEHALDPE DATA SEQUENCE YAKKLGVDTD SLLVSQPDTG EQALEIADML VRSGALDIIV IDSVAALVPR DATA SEQUENCE AEIEGEMGDS HVGLQARLMS QALRKMTGAL NNSGTTAIFI NNLRXXXXXX DATA SEQUENCE XXSPETTTGG KALKFYASVR LDVRRIETLK DGTDAVGNRT RVKVVKNKVS DATA SEQUENCE PPFKQAEFDI LYGQGISREG SLIDMGVEHG FIRKSGSWFT YEGEQLGQGK DATA SEQUENCE ENARKFLLEN TDVANEIEKK IKEKLGIGAV 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.004 0.000 1.274 5 A CA 0.000 52.039 52.037 0.004 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 P HA 0.560 nan 4.420 nan 0.000 0.276 6 P C -1.527 175.776 177.300 0.006 0.000 1.243 6 P CA 0.514 63.617 63.100 0.006 0.000 0.768 6 P CB 1.054 32.758 31.700 0.006 0.000 0.856 7 D N 0.993 121.397 120.400 0.007 0.000 2.473 7 D HA 0.172 4.811 4.640 -0.002 0.000 0.253 7 D C 0.912 177.216 176.300 0.008 0.000 1.233 7 D CA -0.601 53.403 54.000 0.007 0.000 0.908 7 D CB 0.958 41.762 40.800 0.006 0.000 1.170 7 D HN 0.092 nan 8.370 nan 0.000 0.558 8 R N 1.806 122.312 120.500 0.009 0.000 2.091 8 R HA -0.113 4.226 4.340 -0.002 0.000 0.238 8 R C 1.221 177.528 176.300 0.012 0.000 1.136 8 R CA 1.008 57.114 56.100 0.010 0.000 0.959 8 R CB 0.080 30.387 30.300 0.011 0.000 0.856 8 R HN 0.510 nan 8.270 nan 0.000 0.437 9 E N 0.511 120.717 120.200 0.011 0.000 2.152 9 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 9 E C 2.309 178.916 176.600 0.011 0.000 0.983 9 E CA 1.524 57.931 56.400 0.012 0.000 0.818 9 E CB -0.021 29.686 29.700 0.011 0.000 0.758 9 E HN 0.444 nan 8.360 nan 0.000 0.467 10 K N 0.901 121.306 120.400 0.010 0.000 2.076 10 K HA 0.176 4.495 4.320 -0.002 0.000 0.204 10 K C 2.159 178.765 176.600 0.009 0.000 1.051 10 K CA 1.203 57.495 56.287 0.009 0.000 0.949 10 K CB -0.773 31.731 32.500 0.007 0.000 0.726 10 K HN 0.162 nan 8.250 nan 0.000 0.443 11 A N 0.258 123.084 122.820 0.010 0.000 2.015 11 A HA 0.178 4.497 4.320 -0.002 0.000 0.219 11 A C 2.298 179.890 177.584 0.013 0.000 1.163 11 A CA 1.531 53.574 52.037 0.010 0.000 0.646 11 A CB -0.277 18.729 19.000 0.010 0.000 0.806 11 A HN 0.463 nan 8.150 nan 0.000 0.448 12 L N -0.438 120.793 121.223 0.014 0.000 2.068 12 L HA 0.011 4.350 4.340 -0.002 0.000 0.204 12 L C 2.045 178.927 176.870 0.019 0.000 1.076 12 L CA 1.868 56.719 54.840 0.018 0.000 0.753 12 L CB -0.520 41.550 42.059 0.019 0.000 0.910 12 L HN 0.293 nan 8.230 nan 0.000 0.439 13 E N -0.297 119.913 120.200 0.016 0.000 2.153 13 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 13 E C 2.186 178.794 176.600 0.013 0.000 0.988 13 E CA 1.016 57.425 56.400 0.015 0.000 0.811 13 E CB -0.241 29.466 29.700 0.013 0.000 0.746 13 E HN 0.358 nan 8.360 nan 0.000 0.466 14 L N 0.743 121.973 121.223 0.011 0.000 2.044 14 L HA -0.083 4.256 4.340 -0.002 0.000 0.205 14 L C 2.372 179.247 176.870 0.009 0.000 1.075 14 L CA 1.632 56.476 54.840 0.007 0.000 0.747 14 L CB -1.111 40.951 42.059 0.006 0.000 0.903 14 L HN 0.009 nan 8.230 nan 0.000 0.435 15 A N -0.532 122.297 122.820 0.015 0.000 1.834 15 A HA -0.292 4.027 4.320 -0.002 0.000 0.216 15 A C 2.321 179.921 177.584 0.026 0.000 1.203 15 A CA 2.311 54.360 52.037 0.021 0.000 0.621 15 A CB -0.707 18.309 19.000 0.027 0.000 0.841 15 A HN 0.373 nan 8.150 nan 0.000 0.446 16 M N -0.546 119.072 119.600 0.030 0.000 2.116 16 M HA -0.313 4.166 4.480 -0.002 0.000 0.255 16 M C 2.489 178.806 176.300 0.028 0.000 1.075 16 M CA 1.874 57.196 55.300 0.036 0.000 1.087 16 M CB -0.670 31.950 32.600 0.033 0.000 1.340 16 M HN 0.551 nan 8.290 nan 0.000 0.402 17 A N -0.374 122.455 122.820 0.015 0.000 1.858 17 A HA -0.251 4.068 4.320 -0.002 0.000 0.216 17 A C 1.986 179.562 177.584 -0.012 0.000 1.190 17 A CA 2.052 54.091 52.037 0.003 0.000 0.617 17 A CB -0.811 18.188 19.000 -0.001 0.000 0.827 17 A HN 0.486 nan 8.150 nan 0.000 0.443 18 Q N 0.123 119.912 119.800 -0.018 0.000 2.135 18 Q HA -0.102 4.237 4.340 -0.002 0.000 0.204 18 Q C 1.726 177.678 176.000 -0.080 0.000 0.981 18 Q CA 1.829 57.603 55.803 -0.048 0.000 0.856 18 Q CB -0.508 28.208 28.738 -0.036 0.000 0.902 18 Q HN 0.726 nan 8.270 nan 0.000 0.425 19 I N 0.039 120.602 120.570 -0.012 0.000 2.202 19 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 19 I C 1.693 177.838 176.117 0.046 0.000 1.091 19 I CA 1.368 62.703 61.300 0.057 0.000 1.368 19 I CB -0.353 37.737 38.000 0.150 0.000 1.058 19 I HN 0.185 nan 8.210 nan 0.000 0.410 20 D N 0.842 121.265 120.400 0.037 0.000 2.144 20 D HA -0.185 4.454 4.640 -0.002 0.000 0.199 20 D C 2.142 178.431 176.300 -0.018 0.000 0.984 20 D CA 1.174 55.197 54.000 0.039 0.000 0.834 20 D CB -0.018 40.801 40.800 0.031 0.000 0.955 20 D HN 0.161 nan 8.370 nan 0.000 0.465 21 K N -0.007 120.351 120.400 -0.069 0.000 2.167 21 K HA -0.012 4.308 4.320 -0.002 0.000 0.203 21 K C 1.598 178.083 176.600 -0.191 0.000 1.052 21 K CA 0.565 56.795 56.287 -0.096 0.000 0.956 21 K CB 0.228 32.679 32.500 -0.082 0.000 0.735 21 K HN 0.003 nan 8.250 nan 0.000 0.451 22 N N -0.393 118.084 118.700 -0.372 0.000 2.354 22 N HA -0.060 4.679 4.740 -0.002 0.000 0.179 22 N C 0.395 175.393 175.510 -0.854 0.000 1.021 22 N CA 1.005 53.611 53.050 -0.740 0.000 0.887 22 N CB 0.261 38.023 38.487 -1.209 0.000 0.974 22 N HN 0.146 nan 8.380 nan 0.000 0.437 23 F N -0.747 119.206 119.950 0.005 0.000 2.856 23 F HA 0.416 4.943 4.527 -0.000 0.000 0.338 23 F C 1.070 176.876 175.800 0.009 0.000 1.100 23 F CA -0.208 57.795 58.000 0.005 0.000 1.150 23 F CB 0.560 39.562 39.000 0.004 0.000 1.101 23 F HN -0.125 nan 8.300 nan 0.000 0.548 24 G N 1.003 109.869 108.800 0.110 0.000 2.497 24 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.686 24 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.686 24 G C -1.007 173.936 174.900 0.071 0.000 1.288 24 G CA -1.363 43.785 45.100 0.081 0.000 0.899 24 G HN 0.039 nan 8.290 nan 0.000 0.608 25 K N 0.226 120.655 120.400 0.049 0.000 2.298 25 K HA 0.501 4.821 4.320 -0.002 0.000 0.280 25 K C 1.283 177.909 176.600 0.044 0.000 1.032 25 K CA 0.665 56.976 56.287 0.040 0.000 0.958 25 K CB 1.275 33.791 32.500 0.027 0.000 0.978 25 K HN 2.190 nan 8.250 nan 0.000 0.472 26 G N 1.303 110.128 108.800 0.042 0.000 2.176 26 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.232 26 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.232 26 G C 1.022 175.948 174.900 0.044 0.000 0.986 26 G CA 0.356 45.476 45.100 0.033 0.000 0.643 26 G HN 0.549 nan 8.290 nan 0.000 0.522 27 S N -1.320 114.426 115.700 0.076 0.000 2.402 27 S HA 0.215 4.684 4.470 -0.002 0.000 0.233 27 S C 0.858 175.501 174.600 0.073 0.000 1.030 27 S CA 1.543 59.802 58.200 0.099 0.000 1.003 27 S CB 0.268 63.587 63.200 0.199 0.000 0.813 27 S HN 1.634 nan 8.310 nan 0.000 0.477 28 V N 1.744 121.697 119.914 0.066 0.000 2.882 28 V HA 0.628 4.747 4.120 -0.002 0.000 0.295 28 V C -1.793 174.329 176.094 0.047 0.000 1.273 28 V CA -0.957 61.376 62.300 0.056 0.000 0.949 28 V CB 1.863 33.726 31.823 0.067 0.000 1.071 28 V HN 0.426 nan 8.190 nan 0.000 0.432 29 M N 4.786 124.411 119.600 0.042 0.000 2.534 29 M HA 0.680 5.159 4.480 -0.002 0.000 0.280 29 M C -1.087 175.239 176.300 0.044 0.000 1.217 29 M CA -0.933 54.390 55.300 0.037 0.000 0.893 29 M CB 2.223 34.839 32.600 0.027 0.000 1.730 29 M HN 0.492 nan 8.290 nan 0.000 0.483 30 R N 1.069 121.594 120.500 0.041 0.000 2.590 30 R HA 0.311 4.650 4.340 -0.002 0.000 0.274 30 R C 0.701 177.032 176.300 0.053 0.000 1.061 30 R CA -0.187 55.941 56.100 0.047 0.000 1.081 30 R CB 0.769 31.091 30.300 0.038 0.000 0.984 30 R HN 0.720 nan 8.270 nan 0.000 0.448 31 L N 1.514 122.779 121.223 0.070 0.000 2.093 31 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 31 L C 2.146 179.054 176.870 0.064 0.000 1.085 31 L CA 1.496 56.387 54.840 0.085 0.000 0.755 31 L CB -0.335 41.798 42.059 0.124 0.000 0.904 31 L HN 0.901 nan 8.230 nan 0.000 0.435 32 G N -0.843 107.989 108.800 0.052 0.000 2.848 32 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.208 32 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.208 32 G C 0.517 175.439 174.900 0.036 0.000 1.152 32 G CA -0.198 44.928 45.100 0.043 0.000 0.789 32 G HN 0.186 nan 8.290 nan 0.000 0.531 33 E N 1.522 121.743 120.200 0.036 0.000 2.418 33 E HA 0.106 4.455 4.350 -0.002 0.000 0.261 33 E C 0.277 176.893 176.600 0.028 0.000 1.070 33 E CA -0.066 56.352 56.400 0.030 0.000 0.931 33 E CB 0.387 30.103 29.700 0.028 0.000 0.954 33 E HN 0.400 nan 8.360 nan 0.000 0.439 34 E N 3.493 123.708 120.200 0.025 0.000 2.346 34 E HA 0.187 4.536 4.350 -0.002 0.000 0.239 34 E C -0.642 175.970 176.600 0.020 0.000 0.943 34 E CA -0.774 55.641 56.400 0.024 0.000 0.751 34 E CB 0.692 30.407 29.700 0.026 0.000 1.241 34 E HN 0.249 nan 8.360 nan 0.000 0.423 35 V N 3.172 123.096 119.914 0.018 0.000 2.557 35 V HA 0.205 4.324 4.120 -0.002 0.000 0.301 35 V C 0.979 177.081 176.094 0.014 0.000 1.026 35 V CA 1.404 63.713 62.300 0.015 0.000 1.137 35 V CB 0.292 32.121 31.823 0.011 0.000 0.917 35 V HN 0.812 nan 8.190 nan 0.000 0.484 36 R N 4.304 124.812 120.500 0.013 0.000 2.586 36 R HA 0.424 4.763 4.340 -0.002 0.000 0.336 36 R C 0.587 176.893 176.300 0.010 0.000 1.060 36 R CA -0.031 56.076 56.100 0.012 0.000 1.079 36 R CB -0.231 30.077 30.300 0.012 0.000 1.317 36 R HN 0.781 nan 8.270 nan 0.000 0.568 37 Q N 2.119 121.925 119.800 0.009 0.000 2.673 37 Q HA 0.232 4.571 4.340 -0.002 0.000 0.224 37 Q C -2.157 173.847 176.000 0.007 0.000 1.226 37 Q CA -2.242 53.566 55.803 0.008 0.000 1.019 37 Q CB 1.600 30.344 28.738 0.010 0.000 1.312 37 Q HN 0.312 nan 8.270 nan 0.000 0.566 38 P HA 0.069 nan 4.420 nan 0.000 0.249 38 P C 0.212 177.513 177.300 0.002 0.000 1.737 38 P CA 0.136 63.237 63.100 0.003 0.000 1.128 38 P CB -0.495 31.206 31.700 0.002 0.000 1.942 39 I N 1.131 121.702 120.570 0.003 0.000 3.381 39 I HA 0.085 4.254 4.170 -0.002 0.000 0.275 39 I C 1.097 177.214 176.117 -0.000 0.000 1.252 39 I CA -0.455 60.847 61.300 0.003 0.000 1.292 39 I CB -0.450 37.553 38.000 0.005 0.000 1.396 39 I HN 0.353 nan 8.210 nan 0.000 0.637 40 S N 1.063 116.763 115.700 0.000 0.000 2.548 40 S HA 0.635 5.104 4.470 -0.002 0.000 0.277 40 S C -0.293 174.305 174.600 -0.004 0.000 1.315 40 S CA 0.236 58.434 58.200 -0.003 0.000 1.050 40 S CB 0.023 63.222 63.200 -0.002 0.000 0.918 40 S HN 2.039 nan 8.310 nan 0.000 0.497 41 V N 3.030 122.939 119.914 -0.009 0.000 3.160 41 V HA 0.697 4.816 4.120 -0.002 0.000 0.310 41 V C -0.876 175.209 176.094 -0.016 0.000 1.181 41 V CA -1.057 61.236 62.300 -0.011 0.000 1.047 41 V CB 1.775 33.590 31.823 -0.013 0.000 1.068 41 V HN 0.779 nan 8.190 nan 0.000 0.441 42 I N 1.620 122.179 120.570 -0.018 0.000 2.411 42 I HA 0.443 4.612 4.170 -0.002 0.000 0.284 42 I C -2.639 173.459 176.117 -0.032 0.000 1.012 42 I CA -2.053 59.234 61.300 -0.022 0.000 1.119 42 I CB 2.170 40.160 38.000 -0.016 0.000 1.261 42 I HN 0.443 nan 8.210 nan 0.000 0.448 43 P HA -0.078 nan 4.420 nan 0.000 0.258 43 P C 0.880 178.132 177.300 -0.080 0.000 1.172 43 P CA 0.465 63.524 63.100 -0.069 0.000 0.762 43 P CB 0.564 32.215 31.700 -0.081 0.000 0.764 44 T N 2.991 117.491 114.554 -0.090 0.000 3.098 44 T HA 0.058 4.407 4.350 -0.002 0.000 0.266 44 T C 1.532 176.116 174.700 -0.194 0.000 1.145 44 T CA 1.387 63.430 62.100 -0.096 0.000 1.092 44 T CB -1.060 67.763 68.868 -0.077 0.000 0.908 44 T HN 0.697 nan 8.240 nan 0.000 0.526 45 G N 0.370 109.000 108.800 -0.283 0.000 2.176 45 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.253 45 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.253 45 G C 0.279 174.830 174.900 -0.581 0.000 0.979 45 G CA 0.503 45.259 45.100 -0.573 0.000 0.641 45 G HN 0.946 nan 8.290 nan 0.000 0.530 46 S N -0.084 115.371 115.700 -0.409 0.000 2.707 46 S HA 0.643 5.112 4.470 -0.002 0.000 0.312 46 S C 1.672 176.163 174.600 -0.182 0.000 1.116 46 S CA -0.207 57.769 58.200 -0.375 0.000 1.078 46 S CB 0.546 63.452 63.200 -0.491 0.000 0.997 46 S HN 0.376 nan 8.310 nan 0.000 0.477 47 I N 3.771 124.248 120.570 -0.155 0.000 2.118 47 I HA -0.212 3.957 4.170 -0.002 0.000 0.241 47 I C 2.752 178.832 176.117 -0.061 0.000 1.070 47 I CA 1.758 62.991 61.300 -0.111 0.000 1.327 47 I CB -0.888 37.038 38.000 -0.123 0.000 1.034 47 I HN 0.784 nan 8.210 nan 0.000 0.405 48 S N 1.567 117.255 115.700 -0.019 0.000 2.370 48 S HA -0.210 4.259 4.470 -0.002 0.000 0.226 48 S C 1.993 176.625 174.600 0.053 0.000 1.033 48 S CA 1.220 59.437 58.200 0.028 0.000 1.011 48 S CB -0.917 62.331 63.200 0.080 0.000 0.852 48 S HN 0.384 nan 8.310 nan 0.000 0.457 49 L N 2.261 123.532 121.223 0.080 0.000 2.217 49 L HA 0.048 4.387 4.340 -0.002 0.000 0.211 49 L C 1.506 178.389 176.870 0.022 0.000 1.107 49 L CA 1.730 56.619 54.840 0.082 0.000 0.783 49 L CB -0.890 41.249 42.059 0.134 0.000 0.919 49 L HN 0.131 nan 8.230 nan 0.000 0.442 50 D N -1.016 119.376 120.400 -0.014 0.000 2.183 50 D HA -0.092 4.547 4.640 -0.002 0.000 0.203 50 D C 2.204 178.496 176.300 -0.013 0.000 0.969 50 D CA 1.361 55.344 54.000 -0.028 0.000 0.842 50 D CB 0.211 40.977 40.800 -0.056 0.000 0.957 50 D HN 0.309 nan 8.370 nan 0.000 0.484 51 V N 1.158 121.069 119.914 -0.005 0.000 2.535 51 V HA -0.030 4.089 4.120 -0.002 0.000 0.246 51 V C 2.508 178.616 176.094 0.023 0.000 1.045 51 V CA 1.206 63.511 62.300 0.009 0.000 1.058 51 V CB -0.562 31.268 31.823 0.013 0.000 0.689 51 V HN 0.107 nan 8.190 nan 0.000 0.461 52 A N 0.027 122.865 122.820 0.029 0.000 2.024 52 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 52 A C 2.147 179.742 177.584 0.018 0.000 1.164 52 A CA 1.591 53.649 52.037 0.034 0.000 0.643 52 A CB -0.507 18.519 19.000 0.044 0.000 0.806 52 A HN 0.527 nan 8.150 nan 0.000 0.451 53 L N -1.765 119.464 121.223 0.010 0.000 2.418 53 L HA 0.125 4.464 4.340 -0.002 0.000 0.218 53 L C 1.988 178.856 176.870 -0.003 0.000 1.125 53 L CA 0.629 55.468 54.840 -0.002 0.000 0.835 53 L CB -0.233 41.823 42.059 -0.004 0.000 0.953 53 L HN 0.576 nan 8.230 nan 0.000 0.454 54 G N 1.054 109.858 108.800 0.005 0.000 2.212 54 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.266 54 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.266 54 G C 0.886 175.788 174.900 0.004 0.000 0.978 54 G CA 0.739 45.843 45.100 0.008 0.000 0.632 54 G HN 0.557 nan 8.290 nan 0.000 0.537 55 I N -4.185 116.385 120.570 -0.001 0.000 4.338 55 I HA 0.588 4.757 4.170 -0.002 0.000 0.329 55 I C 1.439 177.551 176.117 -0.009 0.000 1.378 55 I CA 0.557 61.855 61.300 -0.003 0.000 1.170 55 I CB 0.732 38.730 38.000 -0.003 0.000 1.206 55 I HN 1.185 nan 8.210 nan 0.000 0.432 56 G N 1.104 109.896 108.800 -0.013 0.000 2.159 56 G HA2 0.135 4.094 3.960 -0.002 0.000 0.227 56 G HA3 0.135 4.094 3.960 -0.002 0.000 0.227 56 G C 0.425 175.307 174.900 -0.030 0.000 0.986 56 G CA -0.217 44.869 45.100 -0.023 0.000 0.651 56 G HN 1.417 nan 8.290 nan 0.000 0.523 57 G N -1.374 107.412 108.800 -0.023 0.000 2.357 57 G HA2 0.417 4.376 3.960 -0.002 0.000 0.289 57 G HA3 0.417 4.376 3.960 -0.002 0.000 0.289 57 G C -0.537 174.354 174.900 -0.015 0.000 1.302 57 G CA -0.480 44.605 45.100 -0.025 0.000 0.936 57 G HN 0.990 nan 8.290 nan 0.000 0.513 58 L N 2.602 123.817 121.223 -0.013 0.000 2.462 58 L HA 0.306 4.645 4.340 -0.002 0.000 0.272 58 L C -1.427 175.441 176.870 -0.003 0.000 1.166 58 L CA -1.312 53.525 54.840 -0.005 0.000 0.880 58 L CB 0.714 42.772 42.059 -0.003 0.000 1.142 58 L HN 0.377 nan 8.230 nan 0.000 0.473 59 P HA 0.115 nan 4.420 nan 0.000 0.272 59 P C -0.843 176.460 177.300 0.006 0.000 1.223 59 P CA -0.287 62.815 63.100 0.005 0.000 0.784 59 P CB 0.804 32.510 31.700 0.010 0.000 0.923 60 R N 0.592 121.095 120.500 0.005 0.000 2.457 60 R HA 0.478 4.817 4.340 -0.002 0.000 0.284 60 R C 1.097 177.404 176.300 0.012 0.000 1.024 60 R CA 0.260 56.363 56.100 0.005 0.000 1.025 60 R CB 0.459 30.759 30.300 0.000 0.000 1.063 60 R HN 0.847 nan 8.270 nan 0.000 0.493 61 G N 1.471 110.277 108.800 0.011 0.000 2.136 61 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.242 61 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.242 61 G C -0.157 174.764 174.900 0.034 0.000 0.989 61 G CA -0.034 45.078 45.100 0.019 0.000 0.682 61 G HN 0.357 nan 8.290 nan 0.000 0.522 62 R N -0.982 119.539 120.500 0.035 0.000 2.787 62 R HA 0.748 5.087 4.340 -0.002 0.000 0.271 62 R C 0.075 176.419 176.300 0.073 0.000 0.993 62 R CA -1.156 54.978 56.100 0.057 0.000 0.993 62 R CB 1.553 31.882 30.300 0.048 0.000 1.155 62 R HN 0.173 nan 8.270 nan 0.000 0.486 63 V N 3.711 123.698 119.914 0.121 0.000 2.432 63 V HA 0.385 4.504 4.120 -0.002 0.000 0.275 63 V C -0.211 175.987 176.094 0.173 0.000 1.043 63 V CA -0.442 61.975 62.300 0.194 0.000 0.925 63 V CB 1.166 33.148 31.823 0.264 0.000 0.985 63 V HN 0.458 nan 8.190 nan 0.000 0.466 64 I N 4.355 125.028 120.570 0.173 0.000 2.418 64 I HA 0.391 4.560 4.170 -0.002 0.000 0.287 64 I C -0.021 176.215 176.117 0.198 0.000 1.008 64 I CA -0.242 61.138 61.300 0.133 0.000 1.104 64 I CB 1.844 39.880 38.000 0.060 0.000 1.264 64 I HN 0.664 nan 8.210 nan 0.000 0.438 65 E N 6.856 127.163 120.200 0.179 0.000 2.175 65 E HA 0.543 4.892 4.350 -0.002 0.000 0.278 65 E C -1.146 175.532 176.600 0.130 0.000 0.969 65 E CA -0.440 56.083 56.400 0.205 0.000 0.796 65 E CB 1.116 30.937 29.700 0.202 0.000 1.104 65 E HN 0.514 nan 8.360 nan 0.000 0.395 66 I N 6.799 127.444 120.570 0.125 0.000 2.502 66 I HA 0.186 4.355 4.170 -0.002 0.000 0.276 66 I C -0.822 175.345 176.117 0.084 0.000 1.057 66 I CA -0.841 60.484 61.300 0.041 0.000 1.163 66 I CB 0.072 38.101 38.000 0.048 0.000 1.288 66 I HN 0.517 nan 8.210 nan 0.000 0.479 67 Y N 4.353 124.685 120.300 0.053 0.000 2.458 67 Y HA 0.963 5.513 4.550 0.001 0.000 0.322 67 Y C 0.344 176.266 175.900 0.036 0.000 1.259 67 Y CA -1.062 57.063 58.100 0.041 0.000 1.302 67 Y CB 1.283 39.758 38.460 0.025 0.000 1.314 67 Y HN 0.521 nan 8.280 nan 0.000 0.509 68 G N 0.412 109.407 108.800 0.325 0.000 2.352 68 G HA2 0.344 4.303 3.960 -0.002 0.000 0.302 68 G HA3 0.344 4.303 3.960 -0.002 0.000 0.302 68 G C -3.547 171.434 174.900 0.134 0.000 1.370 68 G CA -1.368 43.853 45.100 0.203 0.000 0.918 68 G HN 0.543 nan 8.290 nan 0.000 0.610 69 P HA 0.496 nan 4.420 nan 0.000 0.274 69 P C 0.370 177.702 177.300 0.053 0.000 1.256 69 P CA 0.376 63.514 63.100 0.062 0.000 0.795 69 P CB 0.313 32.042 31.700 0.048 0.000 1.038 70 E N -0.127 120.098 120.200 0.042 0.000 2.392 70 E HA 0.276 4.625 4.350 -0.002 0.000 0.264 70 E C 0.641 177.260 176.600 0.033 0.000 1.024 70 E CA 0.332 56.755 56.400 0.037 0.000 0.903 70 E CB -0.956 28.761 29.700 0.029 0.000 0.963 70 E HN 0.494 nan 8.360 nan 0.000 0.432 71 S N -0.308 115.411 115.700 0.032 0.000 3.171 71 S HA -0.237 4.232 4.470 -0.002 0.000 0.279 71 S C 1.437 176.056 174.600 0.033 0.000 1.294 71 S CA 1.161 59.377 58.200 0.028 0.000 1.077 71 S CB -2.227 60.987 63.200 0.024 0.000 1.298 71 S HN 1.646 nan 8.310 nan 0.000 0.666 72 S N 0.373 116.096 115.700 0.039 0.000 2.562 72 S HA 0.460 4.929 4.470 -0.002 0.000 0.221 72 S C 1.675 176.308 174.600 0.055 0.000 0.975 72 S CA 0.861 59.080 58.200 0.032 0.000 0.918 72 S CB 0.416 63.630 63.200 0.023 0.000 0.772 72 S HN 2.062 nan 8.310 nan 0.000 0.531 73 G N 1.423 110.274 108.800 0.085 0.000 2.184 73 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.206 73 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.206 73 G C 0.780 175.779 174.900 0.165 0.000 0.995 73 G CA 0.171 45.360 45.100 0.148 0.000 0.651 73 G HN 0.459 nan 8.290 nan 0.000 0.511 74 K N 0.101 120.573 120.400 0.120 0.000 2.034 74 K HA -0.129 4.190 4.320 -0.002 0.000 0.214 74 K C 2.564 179.241 176.600 0.128 0.000 1.051 74 K CA 2.132 58.487 56.287 0.114 0.000 0.931 74 K CB -0.458 32.095 32.500 0.089 0.000 0.715 74 K HN 0.386 nan 8.250 nan 0.000 0.446 75 T N 0.688 115.321 114.554 0.132 0.000 2.746 75 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 75 T C 1.985 176.787 174.700 0.170 0.000 1.039 75 T CA 1.834 64.029 62.100 0.159 0.000 1.142 75 T CB -0.502 68.462 68.868 0.160 0.000 0.866 75 T HN 0.287 nan 8.240 nan 0.000 0.444 76 T N 2.135 116.804 114.554 0.192 0.000 2.635 76 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 76 T C 2.191 176.944 174.700 0.088 0.000 1.040 76 T CA 1.368 63.580 62.100 0.187 0.000 1.156 76 T CB -0.720 68.294 68.868 0.244 0.000 0.863 76 T HN 0.166 nan 8.240 nan 0.000 0.430 77 V N 1.926 121.925 119.914 0.141 0.000 2.231 77 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 77 V C 2.907 179.060 176.094 0.098 0.000 1.054 77 V CA 1.931 64.304 62.300 0.121 0.000 1.015 77 V CB -1.460 30.435 31.823 0.120 0.000 0.638 77 V HN 0.577 nan 8.190 nan 0.000 0.444 78 A N -0.090 122.788 122.820 0.097 0.000 1.884 78 A HA -0.264 4.055 4.320 -0.002 0.000 0.219 78 A C 2.232 179.867 177.584 0.086 0.000 1.197 78 A CA 2.498 54.590 52.037 0.092 0.000 0.637 78 A CB -0.772 18.300 19.000 0.120 0.000 0.827 78 A HN 0.528 nan 8.150 nan 0.000 0.450 79 L N -2.047 119.215 121.223 0.066 0.000 2.012 79 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 79 L C 2.595 179.436 176.870 -0.048 0.000 1.073 79 L CA 2.017 56.848 54.840 -0.014 0.000 0.748 79 L CB -0.909 41.088 42.059 -0.103 0.000 0.891 79 L HN 0.553 nan 8.230 nan 0.000 0.431 80 H N -0.585 118.447 119.070 -0.064 0.000 2.319 80 H HA -0.193 4.362 4.556 -0.002 0.000 0.299 80 H C 2.336 177.622 175.328 -0.070 0.000 1.092 80 H CA 1.266 57.257 56.048 -0.095 0.000 1.302 80 H CB 0.006 29.693 29.762 -0.123 0.000 1.373 80 H HN 0.394 nan 8.280 nan 0.000 0.497 81 A N 0.270 123.146 122.820 0.093 0.000 1.917 81 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 81 A C 2.596 180.194 177.584 0.022 0.000 1.182 81 A CA 1.941 53.999 52.037 0.034 0.000 0.633 81 A CB -0.913 18.102 19.000 0.025 0.000 0.819 81 A HN 0.257 nan 8.150 nan 0.000 0.448 82 V N -0.313 119.618 119.914 0.028 0.000 2.307 82 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 82 V C 3.054 179.149 176.094 0.002 0.000 1.045 82 V CA 1.893 64.204 62.300 0.019 0.000 1.024 82 V CB -1.361 30.482 31.823 0.034 0.000 0.651 82 V HN 0.649 nan 8.190 nan 0.000 0.449 83 A N 0.719 123.537 122.820 -0.004 0.000 1.859 83 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 83 A C 2.093 179.671 177.584 -0.010 0.000 1.198 83 A CA 2.295 54.324 52.037 -0.014 0.000 0.629 83 A CB -0.840 18.154 19.000 -0.010 0.000 0.830 83 A HN 0.594 nan 8.150 nan 0.000 0.446 84 N N 0.345 119.043 118.700 -0.003 0.000 2.104 84 N HA -0.153 4.586 4.740 -0.002 0.000 0.190 84 N C 1.833 177.332 175.510 -0.019 0.000 1.024 84 N CA 1.673 54.712 53.050 -0.019 0.000 0.853 84 N CB -0.595 37.874 38.487 -0.031 0.000 1.008 84 N HN 0.507 nan 8.380 nan 0.000 0.424 85 A N 1.071 123.884 122.820 -0.013 0.000 2.015 85 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 85 A C 2.153 179.730 177.584 -0.013 0.000 1.163 85 A CA 0.991 53.020 52.037 -0.013 0.000 0.646 85 A CB -0.318 18.677 19.000 -0.009 0.000 0.806 85 A HN 0.338 nan 8.150 nan 0.000 0.448 86 Q N -0.741 119.051 119.800 -0.013 0.000 2.083 86 Q HA -0.023 4.316 4.340 -0.002 0.000 0.198 86 Q C 2.405 178.395 176.000 -0.017 0.000 0.969 86 Q CA 1.090 56.885 55.803 -0.014 0.000 0.838 86 Q CB -0.329 28.399 28.738 -0.017 0.000 0.900 86 Q HN 0.663 nan 8.270 nan 0.000 0.436 87 A N 1.190 123.998 122.820 -0.020 0.000 2.024 87 A HA -0.059 4.260 4.320 -0.002 0.000 0.220 87 A C 1.971 179.542 177.584 -0.020 0.000 1.164 87 A CA 1.447 53.471 52.037 -0.022 0.000 0.643 87 A CB -0.392 18.592 19.000 -0.026 0.000 0.806 87 A HN 0.329 nan 8.150 nan 0.000 0.451 88 A N -1.232 121.576 122.820 -0.019 0.000 2.359 88 A HA 0.444 4.763 4.320 -0.002 0.000 0.240 88 A C 1.599 179.174 177.584 -0.014 0.000 1.306 88 A CA 0.872 52.899 52.037 -0.017 0.000 0.898 88 A CB -1.386 17.604 19.000 -0.017 0.000 0.956 88 A HN 1.816 nan 8.150 nan 0.000 0.497 89 G N -1.196 107.596 108.800 -0.014 0.000 2.187 89 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.261 89 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.261 89 G C 0.719 175.613 174.900 -0.010 0.000 1.000 89 G CA 0.482 45.575 45.100 -0.012 0.000 0.718 89 G HN 1.402 nan 8.290 nan 0.000 0.519 90 G N -0.897 107.897 108.800 -0.011 0.000 2.507 90 G HA2 0.594 4.553 3.960 -0.002 0.000 0.271 90 G HA3 0.594 4.553 3.960 -0.002 0.000 0.271 90 G C 0.104 175.000 174.900 -0.007 0.000 1.189 90 G CA -0.711 44.384 45.100 -0.009 0.000 0.859 90 G HN 0.626 nan 8.290 nan 0.000 0.542 91 I N 0.756 121.323 120.570 -0.005 0.000 2.392 91 I HA 0.547 4.717 4.170 -0.002 0.000 0.295 91 I C 0.511 176.629 176.117 0.000 0.000 0.985 91 I CA -0.625 60.673 61.300 -0.003 0.000 1.221 91 I CB 1.891 39.890 38.000 -0.002 0.000 1.366 91 I HN 0.539 nan 8.210 nan 0.000 0.467 92 A N 4.684 127.509 122.820 0.007 0.000 2.380 92 A HA 0.965 5.284 4.320 -0.002 0.000 0.315 92 A C -0.901 176.703 177.584 0.033 0.000 1.101 92 A CA -0.609 51.438 52.037 0.018 0.000 0.771 92 A CB 1.714 20.731 19.000 0.028 0.000 1.287 92 A HN 0.812 nan 8.150 nan 0.000 0.436 93 A N 0.397 123.241 122.820 0.040 0.000 2.422 93 A HA 0.705 5.024 4.320 -0.002 0.000 0.302 93 A C -1.558 176.086 177.584 0.100 0.000 1.041 93 A CA -0.311 51.761 52.037 0.059 0.000 0.708 93 A CB 0.848 19.857 19.000 0.016 0.000 1.257 93 A HN 1.235 nan 8.150 nan 0.000 0.414 94 F N 4.099 124.034 119.950 -0.024 0.000 2.382 94 F HA 0.486 5.012 4.527 -0.002 0.000 0.361 94 F C -0.430 175.365 175.800 -0.008 0.000 1.109 94 F CA -0.911 57.077 58.000 -0.020 0.000 1.031 94 F CB 0.937 39.933 39.000 -0.007 0.000 1.234 94 F HN 0.392 nan 8.300 nan 0.000 0.445 95 I N 4.766 125.202 120.570 -0.224 0.000 2.329 95 I HA 0.063 4.232 4.170 -0.002 0.000 0.295 95 I C -0.007 176.023 176.117 -0.146 0.000 1.109 95 I CA -0.058 61.171 61.300 -0.118 0.000 1.297 95 I CB -0.207 37.712 38.000 -0.135 0.000 1.433 95 I HN 0.490 nan 8.210 nan 0.000 0.509 96 D N 5.558 126.027 120.400 0.115 0.000 2.210 96 D HA 0.570 5.209 4.640 -0.002 0.000 0.249 96 D C 0.268 176.643 176.300 0.125 0.000 1.078 96 D CA -0.282 53.846 54.000 0.214 0.000 0.875 96 D CB 1.543 42.603 40.800 0.433 0.000 1.175 96 D HN 0.584 nan 8.370 nan 0.000 0.440 97 A N 3.657 126.482 122.820 0.008 0.000 2.596 97 A HA 0.184 4.503 4.320 -0.002 0.000 0.276 97 A C 0.645 178.026 177.584 -0.339 0.000 0.962 97 A CA -0.371 51.593 52.037 -0.123 0.000 1.010 97 A CB 0.312 19.280 19.000 -0.052 0.000 1.220 97 A HN 0.477 nan 8.150 nan 0.000 0.549 98 E N -0.377 119.620 120.200 -0.337 0.000 2.467 98 E HA 0.102 4.451 4.350 -0.002 0.000 0.213 98 E C -0.531 175.907 176.600 -0.269 0.000 0.823 98 E CA 0.210 56.440 56.400 -0.282 0.000 1.233 98 E CB 0.117 29.789 29.700 -0.047 0.000 1.233 98 E HN 0.559 nan 8.360 nan 0.000 0.585 99 H N -0.590 118.535 119.070 0.092 0.000 2.756 99 H HA -0.170 4.385 4.556 -0.001 0.000 0.315 99 H C 0.744 176.104 175.328 0.052 0.000 1.210 99 H CA 0.816 56.905 56.048 0.068 0.000 1.150 99 H CB -2.311 27.478 29.762 0.045 0.000 1.463 99 H HN 0.283 nan 8.280 nan 0.000 0.427 100 A N -0.226 122.678 122.820 0.140 0.000 2.070 100 A HA 0.208 4.527 4.320 -0.002 0.000 0.202 100 A C 1.235 178.850 177.584 0.052 0.000 1.277 100 A CA 0.159 52.246 52.037 0.084 0.000 0.872 100 A CB 0.514 19.557 19.000 0.071 0.000 0.933 100 A HN 0.200 nan 8.150 nan 0.000 0.475 101 L N 1.816 123.066 121.223 0.044 0.000 2.720 101 L HA 0.055 4.394 4.340 -0.002 0.000 0.289 101 L C -0.527 176.308 176.870 -0.058 0.000 1.232 101 L CA 0.488 55.284 54.840 -0.073 0.000 0.915 101 L CB -0.160 41.712 42.059 -0.312 0.000 1.184 101 L HN 0.335 nan 8.230 nan 0.000 0.491 102 D N 6.527 126.906 120.400 -0.035 0.000 2.414 102 D HA 0.394 5.033 4.640 -0.002 0.000 0.232 102 D C -2.144 174.151 176.300 -0.009 0.000 1.070 102 D CA -2.217 51.779 54.000 -0.008 0.000 0.839 102 D CB 1.850 42.661 40.800 0.018 0.000 1.079 102 D HN 0.346 nan 8.370 nan 0.000 0.521 103 P HA -0.025 nan 4.420 nan 0.000 0.225 103 P C 0.995 178.276 177.300 -0.032 0.000 1.156 103 P CA 0.483 63.546 63.100 -0.061 0.000 0.787 103 P CB 0.563 32.222 31.700 -0.069 0.000 0.802 104 E N -1.173 119.029 120.200 0.003 0.000 2.047 104 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 104 E C 1.905 178.529 176.600 0.039 0.000 0.987 104 E CA 1.194 57.602 56.400 0.012 0.000 0.799 104 E CB -1.107 28.607 29.700 0.023 0.000 0.752 104 E HN 0.345 nan 8.360 nan 0.000 0.449 105 Y N 1.575 121.839 120.300 -0.059 0.000 2.181 105 Y HA -0.201 4.349 4.550 -0.001 0.000 0.288 105 Y C 2.199 178.045 175.900 -0.090 0.000 1.146 105 Y CA 1.453 59.515 58.100 -0.064 0.000 1.164 105 Y CB -0.565 37.860 38.460 -0.057 0.000 0.982 105 Y HN 0.007 nan 8.280 nan 0.000 0.515 106 A N 0.854 123.612 122.820 -0.104 0.000 1.884 106 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 106 A C 2.242 179.690 177.584 -0.227 0.000 1.197 106 A CA 2.547 54.458 52.037 -0.211 0.000 0.637 106 A CB -0.676 18.241 19.000 -0.138 0.000 0.827 106 A HN 0.586 nan 8.150 nan 0.000 0.450 107 K N -0.581 119.729 120.400 -0.150 0.000 2.057 107 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 107 K C 2.154 178.665 176.600 -0.147 0.000 1.050 107 K CA 1.480 57.693 56.287 -0.123 0.000 0.935 107 K CB -0.178 32.276 32.500 -0.078 0.000 0.715 107 K HN 0.500 nan 8.250 nan 0.000 0.439 108 K N 1.556 121.854 120.400 -0.169 0.000 2.211 108 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 108 K C 1.520 177.981 176.600 -0.232 0.000 1.047 108 K CA 1.009 57.197 56.287 -0.166 0.000 0.935 108 K CB -0.011 32.410 32.500 -0.132 0.000 0.728 108 K HN 0.089 nan 8.250 nan 0.000 0.452 109 L N -0.499 120.498 121.223 -0.377 0.000 2.612 109 L HA 0.192 4.531 4.340 -0.002 0.000 0.230 109 L C 0.950 177.705 176.870 -0.190 0.000 1.140 109 L CA 0.337 54.934 54.840 -0.406 0.000 0.896 109 L CB 0.082 41.697 42.059 -0.740 0.000 1.065 109 L HN 0.513 nan 8.230 nan 0.000 0.447 110 G N 0.248 108.961 108.800 -0.146 0.000 2.132 110 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.228 110 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.228 110 G C 0.049 174.901 174.900 -0.079 0.000 1.000 110 G CA -0.120 44.930 45.100 -0.084 0.000 0.693 110 G HN 0.098 nan 8.290 nan 0.000 0.515 111 V N 0.666 120.515 119.914 -0.108 0.000 2.509 111 V HA 0.480 4.599 4.120 -0.002 0.000 0.284 111 V C 0.431 176.482 176.094 -0.070 0.000 1.047 111 V CA -0.043 62.205 62.300 -0.086 0.000 0.952 111 V CB 1.824 33.582 31.823 -0.108 0.000 0.988 111 V HN 0.372 nan 8.190 nan 0.000 0.469 112 D N 2.979 123.349 120.400 -0.051 0.000 2.468 112 D HA 0.143 4.782 4.640 -0.002 0.000 0.218 112 D C 1.415 177.689 176.300 -0.043 0.000 1.155 112 D CA 0.244 54.218 54.000 -0.043 0.000 0.924 112 D CB 1.133 41.914 40.800 -0.032 0.000 1.029 112 D HN 0.722 nan 8.370 nan 0.000 0.515 113 T N 0.575 115.098 114.554 -0.052 0.000 2.674 113 T HA -0.213 4.136 4.350 -0.002 0.000 0.265 113 T C 1.354 176.031 174.700 -0.039 0.000 1.039 113 T CA 1.027 63.094 62.100 -0.055 0.000 1.150 113 T CB -0.234 68.597 68.868 -0.062 0.000 0.864 113 T HN 0.205 nan 8.240 nan 0.000 0.427 114 D N 1.701 122.081 120.400 -0.032 0.000 2.203 114 D HA -0.069 4.570 4.640 -0.002 0.000 0.199 114 D C 2.082 178.371 176.300 -0.018 0.000 0.997 114 D CA 1.504 55.489 54.000 -0.024 0.000 0.863 114 D CB -0.419 40.368 40.800 -0.021 0.000 0.928 114 D HN 0.489 nan 8.370 nan 0.000 0.458 115 S N -0.275 115.414 115.700 -0.019 0.000 2.575 115 S HA 0.092 4.561 4.470 -0.002 0.000 0.215 115 S C 0.579 175.175 174.600 -0.007 0.000 0.966 115 S CA -0.524 57.668 58.200 -0.012 0.000 0.911 115 S CB 0.344 63.536 63.200 -0.013 0.000 0.780 115 S HN 0.133 nan 8.310 nan 0.000 0.514 116 L N 2.405 123.622 121.223 -0.010 0.000 2.349 116 L HA 0.435 4.774 4.340 -0.002 0.000 0.275 116 L C -0.760 176.120 176.870 0.016 0.000 1.115 116 L CA -0.362 54.479 54.840 0.002 0.000 0.820 116 L CB 0.272 42.322 42.059 -0.014 0.000 1.135 116 L HN -0.024 nan 8.230 nan 0.000 0.445 117 L N 5.745 126.989 121.223 0.035 0.000 2.312 117 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 117 L C -0.382 176.538 176.870 0.082 0.000 1.070 117 L CA 0.128 54.993 54.840 0.043 0.000 0.805 117 L CB 1.587 43.667 42.059 0.035 0.000 1.174 117 L HN 0.405 nan 8.230 nan 0.000 0.434 118 V N 1.868 121.828 119.914 0.076 0.000 2.709 118 V HA 0.697 4.816 4.120 -0.002 0.000 0.308 118 V C -0.495 175.656 176.094 0.096 0.000 1.062 118 V CA -0.527 61.845 62.300 0.120 0.000 0.901 118 V CB 2.147 34.024 31.823 0.090 0.000 1.003 118 V HN 0.746 nan 8.190 nan 0.000 0.425 119 S N 3.431 119.201 115.700 0.117 0.000 2.536 119 S HA 0.611 5.081 4.470 -0.002 0.000 0.287 119 S C -1.091 173.577 174.600 0.114 0.000 1.101 119 S CA -0.548 57.703 58.200 0.085 0.000 0.950 119 S CB 1.867 65.101 63.200 0.057 0.000 1.056 119 S HN 0.758 nan 8.310 nan 0.000 0.481 120 Q N 3.387 123.249 119.800 0.103 0.000 2.798 120 Q HA 0.329 4.668 4.340 -0.002 0.000 0.250 120 Q C -2.496 173.575 176.000 0.119 0.000 1.006 120 Q CA -1.675 54.218 55.803 0.151 0.000 0.759 120 Q CB 1.265 30.086 28.738 0.138 0.000 1.201 120 Q HN 0.474 nan 8.270 nan 0.000 0.486 121 P HA -0.107 nan 4.420 nan 0.000 0.270 121 P C -0.032 177.312 177.300 0.074 0.000 1.216 121 P CA 0.226 63.367 63.100 0.068 0.000 0.788 121 P CB 0.820 32.552 31.700 0.052 0.000 0.883 122 D N -1.418 119.013 120.400 0.051 0.000 2.338 122 D HA 0.034 4.673 4.640 -0.002 0.000 0.208 122 D C 0.663 176.986 176.300 0.039 0.000 0.997 122 D CA 1.029 55.057 54.000 0.047 0.000 0.880 122 D CB 0.212 41.032 40.800 0.033 0.000 0.980 122 D HN 0.521 nan 8.370 nan 0.000 0.509 123 T N -4.422 110.151 114.554 0.032 0.000 2.843 123 T HA 0.501 4.850 4.350 -0.002 0.000 0.302 123 T C 1.264 175.976 174.700 0.021 0.000 1.232 123 T CA -0.382 61.733 62.100 0.024 0.000 1.009 123 T CB 1.589 70.468 68.868 0.018 0.000 1.254 123 T HN -0.119 nan 8.240 nan 0.000 0.504 124 G N 0.440 109.249 108.800 0.015 0.000 2.446 124 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 124 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 124 G C 1.047 175.955 174.900 0.013 0.000 1.168 124 G CA 1.204 46.311 45.100 0.013 0.000 0.771 124 G HN 0.807 nan 8.290 nan 0.000 0.551 125 E N 0.048 120.254 120.200 0.010 0.000 2.033 125 E HA -0.180 4.169 4.350 -0.002 0.000 0.199 125 E C 2.455 179.063 176.600 0.012 0.000 1.011 125 E CA 1.520 57.925 56.400 0.008 0.000 0.815 125 E CB -0.462 29.242 29.700 0.007 0.000 0.755 125 E HN 0.622 nan 8.360 nan 0.000 0.451 126 Q N -0.034 119.775 119.800 0.015 0.000 2.029 126 Q HA -0.291 4.048 4.340 -0.002 0.000 0.209 126 Q C 2.144 178.155 176.000 0.020 0.000 0.999 126 Q CA 2.109 57.923 55.803 0.017 0.000 0.857 126 Q CB -0.323 28.427 28.738 0.021 0.000 0.926 126 Q HN 0.316 nan 8.270 nan 0.000 0.415 127 A N 0.615 123.449 122.820 0.023 0.000 1.903 127 A HA -0.227 4.093 4.320 -0.002 0.000 0.219 127 A C 2.078 179.677 177.584 0.024 0.000 1.191 127 A CA 1.803 53.855 52.037 0.024 0.000 0.638 127 A CB -0.920 18.095 19.000 0.026 0.000 0.823 127 A HN 0.496 nan 8.150 nan 0.000 0.451 128 L N -1.542 119.699 121.223 0.030 0.000 2.093 128 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 128 L C 2.636 179.520 176.870 0.023 0.000 1.085 128 L CA 1.679 56.542 54.840 0.039 0.000 0.755 128 L CB -0.466 41.613 42.059 0.034 0.000 0.904 128 L HN 0.520 nan 8.230 nan 0.000 0.435 129 E N 0.613 120.822 120.200 0.015 0.000 2.106 129 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 129 E C 2.276 178.882 176.600 0.009 0.000 0.984 129 E CA 0.940 57.346 56.400 0.010 0.000 0.806 129 E CB 0.062 29.767 29.700 0.008 0.000 0.750 129 E HN 0.399 nan 8.360 nan 0.000 0.458 130 I N 0.408 120.984 120.570 0.010 0.000 2.315 130 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 130 I C 2.385 178.503 176.117 0.002 0.000 1.117 130 I CA 0.869 62.174 61.300 0.009 0.000 1.404 130 I CB -0.288 37.719 38.000 0.013 0.000 1.071 130 I HN 0.185 nan 8.210 nan 0.000 0.419 131 A N 0.465 123.285 122.820 -0.000 0.000 1.898 131 A HA -0.296 4.023 4.320 -0.002 0.000 0.216 131 A C 1.984 179.562 177.584 -0.009 0.000 1.181 131 A CA 2.273 54.301 52.037 -0.015 0.000 0.620 131 A CB -0.745 18.244 19.000 -0.019 0.000 0.819 131 A HN 0.468 nan 8.150 nan 0.000 0.442 132 D N -0.940 119.461 120.400 0.002 0.000 2.097 132 D HA -0.157 4.482 4.640 -0.002 0.000 0.195 132 D C 2.043 178.343 176.300 0.000 0.000 0.989 132 D CA 1.646 55.647 54.000 0.003 0.000 0.827 132 D CB -0.159 40.644 40.800 0.005 0.000 0.966 132 D HN 0.433 nan 8.370 nan 0.000 0.456 133 M N -0.259 119.342 119.600 0.001 0.000 2.080 133 M HA -0.160 4.319 4.480 -0.002 0.000 0.260 133 M C 2.258 178.558 176.300 -0.000 0.000 1.068 133 M CA 1.213 56.514 55.300 0.001 0.000 1.109 133 M CB -0.298 32.304 32.600 0.003 0.000 1.342 133 M HN 0.185 nan 8.290 nan 0.000 0.405 134 L N -0.775 120.447 121.223 -0.002 0.000 2.017 134 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 134 L C 2.442 179.308 176.870 -0.007 0.000 1.073 134 L CA 0.939 55.776 54.840 -0.005 0.000 0.745 134 L CB -0.773 41.282 42.059 -0.007 0.000 0.894 134 L HN 0.126 nan 8.230 nan 0.000 0.432 135 V N 0.676 120.584 119.914 -0.010 0.000 2.231 135 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 135 V C 2.294 178.385 176.094 -0.004 0.000 1.054 135 V CA 2.269 64.563 62.300 -0.010 0.000 1.015 135 V CB -0.860 30.956 31.823 -0.011 0.000 0.638 135 V HN 0.588 nan 8.190 nan 0.000 0.444 136 R N 1.451 121.951 120.500 -0.001 0.000 2.366 136 R HA -0.018 4.321 4.340 -0.002 0.000 0.201 136 R C 1.764 178.065 176.300 0.001 0.000 1.057 136 R CA 0.985 57.086 56.100 0.002 0.000 1.086 136 R CB -0.748 29.554 30.300 0.003 0.000 0.914 136 R HN 0.643 nan 8.270 nan 0.000 0.476 137 S N -0.104 115.596 115.700 -0.000 0.000 2.548 137 S HA 0.117 4.586 4.470 -0.002 0.000 0.215 137 S C 1.549 176.149 174.600 -0.000 0.000 0.976 137 S CA 0.099 58.299 58.200 -0.000 0.000 0.908 137 S CB 0.202 63.402 63.200 -0.000 0.000 0.781 137 S HN 0.543 nan 8.310 nan 0.000 0.519 138 G N 1.011 109.811 108.800 -0.001 0.000 2.244 138 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.274 138 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.274 138 G C 0.802 175.701 174.900 -0.002 0.000 1.002 138 G CA 0.354 45.454 45.100 -0.001 0.000 0.740 138 G HN 1.266 nan 8.290 nan 0.000 0.516 139 A N -1.017 121.802 122.820 -0.003 0.000 2.220 139 A HA 0.651 4.971 4.320 -0.002 0.000 0.211 139 A C 1.143 178.724 177.584 -0.005 0.000 1.176 139 A CA 0.315 52.350 52.037 -0.003 0.000 0.834 139 A CB 0.258 19.256 19.000 -0.002 0.000 0.868 139 A HN 0.540 nan 8.150 nan 0.000 0.488 140 L N 0.177 121.396 121.223 -0.007 0.000 2.312 140 L HA 0.301 4.640 4.340 -0.002 0.000 0.281 140 L C 0.171 177.034 176.870 -0.011 0.000 1.070 140 L CA -0.638 54.196 54.840 -0.010 0.000 0.805 140 L CB 1.325 43.375 42.059 -0.014 0.000 1.174 140 L HN 0.127 nan 8.230 nan 0.000 0.434 141 D N 1.691 122.084 120.400 -0.011 0.000 2.201 141 D HA 0.249 4.889 4.640 -0.002 0.000 0.209 141 D C 0.041 176.330 176.300 -0.017 0.000 0.961 141 D CA 0.983 54.975 54.000 -0.012 0.000 0.861 141 D CB 0.822 41.617 40.800 -0.010 0.000 0.997 141 D HN 0.303 nan 8.370 nan 0.000 0.486 142 I N 0.048 120.606 120.570 -0.020 0.000 2.802 142 I HA 0.407 4.576 4.170 -0.002 0.000 0.298 142 I C -1.921 174.171 176.117 -0.042 0.000 1.176 142 I CA -0.965 60.316 61.300 -0.032 0.000 1.025 142 I CB 2.586 40.574 38.000 -0.020 0.000 1.243 142 I HN -0.244 nan 8.210 nan 0.000 0.424 143 I N 7.231 127.750 120.570 -0.086 0.000 2.548 143 I HA 0.468 4.637 4.170 -0.002 0.000 0.287 143 I C -1.705 174.282 176.117 -0.216 0.000 1.103 143 I CA -0.515 60.714 61.300 -0.120 0.000 1.049 143 I CB 1.807 39.730 38.000 -0.129 0.000 1.232 143 I HN 0.247 nan 8.210 nan 0.000 0.429 144 V N 8.094 127.870 119.914 -0.230 0.000 2.435 144 V HA 0.451 4.570 4.120 -0.002 0.000 0.290 144 V C -0.283 175.464 176.094 -0.580 0.000 1.030 144 V CA -0.507 61.572 62.300 -0.368 0.000 0.881 144 V CB 1.636 33.306 31.823 -0.256 0.000 0.983 144 V HN 0.449 nan 8.190 nan 0.000 0.445 145 I N 3.564 123.822 120.570 -0.520 0.000 2.330 145 I HA 0.300 4.469 4.170 -0.002 0.000 0.289 145 I C 1.291 177.207 176.117 -0.336 0.000 1.001 145 I CA 0.139 61.196 61.300 -0.405 0.000 1.193 145 I CB 1.149 39.023 38.000 -0.210 0.000 1.345 145 I HN 0.589 nan 8.210 nan 0.000 0.461 146 D N 2.603 122.752 120.400 -0.419 0.000 2.117 146 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 146 D C 0.359 176.636 176.300 -0.039 0.000 0.987 146 D CA 1.199 55.073 54.000 -0.209 0.000 0.829 146 D CB 0.589 41.351 40.800 -0.064 0.000 0.961 146 D HN 0.433 nan 8.370 nan 0.000 0.460 147 S N -0.871 114.816 115.700 -0.021 0.000 2.614 147 S HA 0.312 4.782 4.470 -0.002 0.000 0.288 147 S C 0.624 175.248 174.600 0.040 0.000 1.137 147 S CA -0.811 57.401 58.200 0.020 0.000 0.992 147 S CB 1.793 64.995 63.200 0.004 0.000 1.026 147 S HN -0.126 nan 8.310 nan 0.000 0.486 148 V N 4.729 124.680 119.914 0.062 0.000 2.591 148 V HA 0.011 4.130 4.120 -0.002 0.000 0.249 148 V C 2.637 178.739 176.094 0.013 0.000 1.053 148 V CA 2.139 64.468 62.300 0.049 0.000 1.068 148 V CB -0.814 31.028 31.823 0.032 0.000 0.689 148 V HN 0.950 nan 8.190 nan 0.000 0.462 149 A N 0.032 122.858 122.820 0.011 0.000 2.019 149 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 149 A C 2.230 179.811 177.584 -0.004 0.000 1.164 149 A CA 1.673 53.710 52.037 0.000 0.000 0.644 149 A CB -0.476 18.526 19.000 0.003 0.000 0.805 149 A HN 0.561 nan 8.150 nan 0.000 0.449 150 A N -0.567 122.250 122.820 -0.006 0.000 2.235 150 A HA 0.312 4.631 4.320 -0.002 0.000 0.208 150 A C 1.262 178.839 177.584 -0.010 0.000 1.172 150 A CA 0.148 52.174 52.037 -0.018 0.000 0.786 150 A CB -0.496 18.479 19.000 -0.041 0.000 0.804 150 A HN 0.428 nan 8.150 nan 0.000 0.479 151 L N 1.758 122.981 121.223 -0.001 0.000 2.930 151 L HA 0.073 4.412 4.340 -0.002 0.000 0.250 151 L C 0.495 177.365 176.870 -0.000 0.000 1.320 151 L CA -0.618 54.225 54.840 0.004 0.000 1.163 151 L CB -0.902 41.162 42.059 0.008 0.000 1.542 151 L HN 0.331 nan 8.230 nan 0.000 0.428 152 V N -1.594 118.319 119.914 -0.001 0.000 2.617 152 V HA 0.139 4.258 4.120 -0.002 0.000 0.304 152 V C -2.072 174.024 176.094 0.003 0.000 1.040 152 V CA -1.661 60.639 62.300 0.000 0.000 1.149 152 V CB -0.426 31.398 31.823 0.001 0.000 0.914 152 V HN 0.147 nan 8.190 nan 0.000 0.487 153 P HA 0.086 nan 4.420 nan 0.000 0.267 153 P C 0.677 177.981 177.300 0.006 0.000 1.201 153 P CA -0.090 63.012 63.100 0.002 0.000 0.775 153 P CB 0.368 32.068 31.700 0.000 0.000 0.854 154 R N 2.749 123.253 120.500 0.007 0.000 2.237 154 R HA -0.090 4.249 4.340 -0.002 0.000 0.219 154 R C 1.474 177.778 176.300 0.007 0.000 1.080 154 R CA 1.492 57.597 56.100 0.009 0.000 0.995 154 R CB -0.581 29.724 30.300 0.009 0.000 0.875 154 R HN 0.506 nan 8.270 nan 0.000 0.462 155 A N 0.157 122.980 122.820 0.005 0.000 2.123 155 A HA -0.052 4.267 4.320 -0.002 0.000 0.214 155 A C 1.768 179.355 177.584 0.005 0.000 1.152 155 A CA 0.819 52.859 52.037 0.005 0.000 0.728 155 A CB -0.091 18.911 19.000 0.003 0.000 0.814 155 A HN 0.527 nan 8.150 nan 0.000 0.464 156 E N -0.682 119.521 120.200 0.005 0.000 2.340 156 E HA 0.145 4.494 4.350 -0.002 0.000 0.198 156 E C 1.483 178.087 176.600 0.007 0.000 0.961 156 E CA 0.011 56.414 56.400 0.005 0.000 0.905 156 E CB 0.083 29.785 29.700 0.003 0.000 0.884 156 E HN 0.588 nan 8.360 nan 0.000 0.491 157 I N 1.223 121.798 120.570 0.009 0.000 2.546 157 I HA -0.096 4.073 4.170 -0.002 0.000 0.255 157 I C 1.166 177.290 176.117 0.012 0.000 1.163 157 I CA 0.640 61.947 61.300 0.012 0.000 1.457 157 I CB 0.123 38.132 38.000 0.016 0.000 1.092 157 I HN 0.091 nan 8.210 nan 0.000 0.434 158 E N -0.144 120.062 120.200 0.010 0.000 2.602 158 E HA 0.164 4.513 4.350 -0.002 0.000 0.255 158 E C 0.903 177.508 176.600 0.008 0.000 1.268 158 E CA -0.057 56.348 56.400 0.009 0.000 1.007 158 E CB 0.372 30.077 29.700 0.008 0.000 1.208 158 E HN 0.167 nan 8.360 nan 0.000 0.584 159 G N 0.728 109.532 108.800 0.007 0.000 3.295 159 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.231 159 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.231 159 G C 0.026 174.929 174.900 0.005 0.000 1.277 159 G CA 0.137 45.241 45.100 0.006 0.000 1.013 159 G HN 0.297 nan 8.290 nan 0.000 0.509 160 E N -0.562 119.641 120.200 0.005 0.000 2.383 160 E HA 0.399 4.748 4.350 -0.002 0.000 0.264 160 E C 1.157 177.759 176.600 0.003 0.000 1.050 160 E CA -0.316 56.086 56.400 0.004 0.000 0.896 160 E CB 0.713 30.415 29.700 0.004 0.000 0.982 160 E HN 0.307 nan 8.360 nan 0.000 0.424 161 M N 1.089 120.690 119.600 0.003 0.000 2.184 161 M HA 0.143 4.622 4.480 -0.002 0.000 0.296 161 M C 1.428 177.729 176.300 0.002 0.000 1.165 161 M CA 1.037 56.338 55.300 0.002 0.000 1.175 161 M CB -0.691 31.910 32.600 0.002 0.000 1.392 161 M HN 0.723 nan 8.290 nan 0.000 0.457 162 G N -0.670 108.131 108.800 0.001 0.000 2.776 162 G HA2 0.266 4.225 3.960 -0.002 0.000 0.209 162 G HA3 0.266 4.225 3.960 -0.002 0.000 0.209 162 G C 0.791 175.691 174.900 0.001 0.000 1.145 162 G CA 1.732 46.833 45.100 0.001 0.000 0.791 162 G HN 1.207 nan 8.290 nan 0.000 0.530 163 D N 0.394 120.795 120.400 0.001 0.000 2.429 163 D HA 0.390 5.029 4.640 -0.002 0.000 0.242 163 D C 1.972 178.272 176.300 0.000 0.000 1.076 163 D CA 0.744 54.744 54.000 0.001 0.000 0.955 163 D CB -0.902 39.899 40.800 0.001 0.000 1.076 163 D HN 0.417 nan 8.370 nan 0.000 0.448 164 S N 0.327 116.028 115.700 0.001 0.000 4.117 164 S HA 0.474 4.943 4.470 -0.002 0.000 0.191 164 S C 0.458 175.058 174.600 0.000 0.000 1.308 164 S CA 0.546 58.746 58.200 0.000 0.000 0.906 164 S CB -2.007 61.193 63.200 0.001 0.000 1.565 164 S HN 1.051 nan 8.310 nan 0.000 0.439 165 H N 0.861 119.931 119.070 -0.000 0.000 3.008 165 H HA 0.605 5.160 4.556 -0.002 0.000 0.268 165 H C 0.382 175.709 175.328 -0.001 0.000 1.323 165 H CA -0.228 55.820 56.048 -0.000 0.000 1.401 165 H CB -0.365 29.396 29.762 -0.001 0.000 1.556 165 H HN 0.995 nan 8.280 nan 0.000 0.502 166 V N 0.546 120.460 119.914 -0.001 0.000 3.240 166 V HA 0.886 5.005 4.120 -0.002 0.000 0.306 166 V C 1.250 177.343 176.094 -0.002 0.000 1.227 166 V CA -0.135 62.164 62.300 -0.001 0.000 1.047 166 V CB 1.716 33.538 31.823 -0.001 0.000 1.203 166 V HN 0.694 nan 8.190 nan 0.000 0.471 167 G N -0.781 108.018 108.800 -0.001 0.000 3.371 167 G HA2 0.145 4.104 3.960 -0.002 0.000 0.248 167 G HA3 0.145 4.104 3.960 -0.002 0.000 0.248 167 G C 0.825 175.723 174.900 -0.002 0.000 1.161 167 G CA 0.387 45.486 45.100 -0.001 0.000 0.796 167 G HN 0.756 nan 8.290 nan 0.000 0.539 168 L N 0.756 121.977 121.223 -0.002 0.000 2.058 168 L HA -0.307 4.032 4.340 -0.002 0.000 0.226 168 L C 2.737 179.604 176.870 -0.005 0.000 1.089 168 L CA 2.695 57.534 54.840 -0.003 0.000 0.799 168 L CB -0.550 41.508 42.059 -0.002 0.000 0.900 168 L HN 0.435 nan 8.230 nan 0.000 0.442 169 Q N -1.695 118.101 119.800 -0.006 0.000 2.135 169 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 169 Q C 2.105 178.096 176.000 -0.014 0.000 0.981 169 Q CA 1.792 57.589 55.803 -0.010 0.000 0.856 169 Q CB -0.160 28.571 28.738 -0.011 0.000 0.902 169 Q HN 0.692 nan 8.270 nan 0.000 0.425 170 A N 1.910 124.724 122.820 -0.010 0.000 1.851 170 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 170 A C 2.030 179.612 177.584 -0.003 0.000 1.195 170 A CA 1.917 53.950 52.037 -0.006 0.000 0.622 170 A CB -0.757 18.245 19.000 0.002 0.000 0.831 170 A HN 0.584 nan 8.150 nan 0.000 0.444 171 R N -0.260 120.241 120.500 0.001 0.000 2.235 171 R HA 0.034 4.373 4.340 -0.002 0.000 0.213 171 R C 1.821 178.116 176.300 -0.008 0.000 1.059 171 R CA 1.266 57.368 56.100 0.004 0.000 0.997 171 R CB -0.746 29.558 30.300 0.005 0.000 0.884 171 R HN 0.435 nan 8.270 nan 0.000 0.462 172 L N 0.784 121.999 121.223 -0.014 0.000 2.083 172 L HA -0.005 4.334 4.340 -0.002 0.000 0.209 172 L C 2.277 179.125 176.870 -0.036 0.000 1.083 172 L CA 1.662 56.490 54.840 -0.019 0.000 0.752 172 L CB -0.195 41.855 42.059 -0.015 0.000 0.899 172 L HN 0.257 nan 8.230 nan 0.000 0.433 173 M N -1.739 117.831 119.600 -0.049 0.000 2.447 173 M HA -0.037 4.442 4.480 -0.002 0.000 0.264 173 M C 1.967 178.199 176.300 -0.114 0.000 1.095 173 M CA 1.084 56.328 55.300 -0.094 0.000 1.125 173 M CB 0.076 32.606 32.600 -0.117 0.000 1.389 173 M HN 0.265 nan 8.290 nan 0.000 0.459 174 S N 0.683 116.356 115.700 -0.045 0.000 2.345 174 S HA -0.159 4.311 4.470 -0.002 0.000 0.220 174 S C 1.699 176.264 174.600 -0.058 0.000 1.031 174 S CA 1.528 59.732 58.200 0.008 0.000 0.996 174 S CB -0.406 62.842 63.200 0.079 0.000 0.882 174 S HN 0.610 nan 8.310 nan 0.000 0.445 175 Q N 1.107 120.885 119.800 -0.036 0.000 2.226 175 Q HA 0.027 4.366 4.340 -0.002 0.000 0.204 175 Q C 2.339 178.291 176.000 -0.081 0.000 0.975 175 Q CA 1.220 56.999 55.803 -0.039 0.000 0.866 175 Q CB -0.371 28.356 28.738 -0.018 0.000 0.915 175 Q HN 0.570 nan 8.270 nan 0.000 0.440 176 A N 1.165 123.924 122.820 -0.102 0.000 1.897 176 A HA -0.082 4.237 4.320 -0.002 0.000 0.215 176 A C 2.059 179.545 177.584 -0.164 0.000 1.181 176 A CA 0.871 52.849 52.037 -0.098 0.000 0.620 176 A CB -0.475 18.483 19.000 -0.070 0.000 0.821 176 A HN 0.279 nan 8.150 nan 0.000 0.443 177 L N -1.102 119.926 121.223 -0.325 0.000 2.156 177 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 177 L C 2.730 179.211 176.870 -0.647 0.000 1.095 177 L CA 1.175 55.687 54.840 -0.546 0.000 0.770 177 L CB -0.435 41.059 42.059 -0.942 0.000 0.914 177 L HN 0.484 nan 8.230 nan 0.000 0.439 178 R N 1.553 121.739 120.500 -0.523 0.000 2.091 178 R HA -0.223 4.117 4.340 -0.002 0.000 0.238 178 R C 2.222 178.484 176.300 -0.063 0.000 1.136 178 R CA 2.116 58.111 56.100 -0.174 0.000 0.959 178 R CB 0.009 30.316 30.300 0.011 0.000 0.856 178 R HN 0.458 nan 8.270 nan 0.000 0.437 179 K N -0.907 119.448 120.400 -0.074 0.000 2.242 179 K HA 0.008 4.327 4.320 -0.002 0.000 0.200 179 K C 2.120 178.706 176.600 -0.023 0.000 1.050 179 K CA 0.617 56.888 56.287 -0.027 0.000 0.981 179 K CB -0.258 32.231 32.500 -0.018 0.000 0.795 179 K HN 0.122 nan 8.250 nan 0.000 0.477 180 M N 2.715 122.288 119.600 -0.044 0.000 2.132 180 M HA -0.163 4.316 4.480 -0.002 0.000 0.263 180 M C 1.832 178.136 176.300 0.007 0.000 1.065 180 M CA 2.229 57.522 55.300 -0.011 0.000 1.122 180 M CB -0.464 32.141 32.600 0.008 0.000 1.365 180 M HN 0.420 nan 8.290 nan 0.000 0.411 181 T N -1.262 113.290 114.554 -0.003 0.000 2.570 181 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 181 T C 1.885 176.617 174.700 0.053 0.000 1.071 181 T CA 1.747 63.876 62.100 0.049 0.000 1.172 181 T CB -2.036 66.890 68.868 0.096 0.000 0.864 181 T HN 0.553 nan 8.240 nan 0.000 0.421 182 G N 1.927 110.757 108.800 0.051 0.000 2.574 182 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.220 182 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.220 182 G C 1.968 176.888 174.900 0.033 0.000 1.173 182 G CA 1.788 46.915 45.100 0.046 0.000 0.772 182 G HN 0.869 nan 8.290 nan 0.000 0.585 183 A N 0.559 123.393 122.820 0.024 0.000 1.865 183 A HA 0.030 4.350 4.320 -0.002 0.000 0.217 183 A C 2.490 180.085 177.584 0.018 0.000 1.191 183 A CA 1.570 53.617 52.037 0.017 0.000 0.623 183 A CB -0.602 18.404 19.000 0.011 0.000 0.826 183 A HN 0.374 nan 8.150 nan 0.000 0.444 184 L N -0.283 120.953 121.223 0.022 0.000 2.089 184 L HA -0.289 4.050 4.340 -0.002 0.000 0.213 184 L C 2.548 179.433 176.870 0.024 0.000 1.079 184 L CA 1.832 56.685 54.840 0.022 0.000 0.758 184 L CB -0.567 41.512 42.059 0.033 0.000 0.891 184 L HN 0.619 nan 8.230 nan 0.000 0.433 185 N N -0.114 118.605 118.700 0.032 0.000 2.135 185 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 185 N C 1.558 177.082 175.510 0.022 0.000 1.027 185 N CA 1.417 54.486 53.050 0.031 0.000 0.849 185 N CB -0.058 38.453 38.487 0.040 0.000 1.002 185 N HN 0.221 nan 8.380 nan 0.000 0.425 186 N N 0.142 118.854 118.700 0.020 0.000 2.058 186 N HA -0.137 4.602 4.740 -0.002 0.000 0.191 186 N C 1.791 177.308 175.510 0.011 0.000 1.037 186 N CA 1.732 54.791 53.050 0.015 0.000 0.848 186 N CB -0.899 37.596 38.487 0.014 0.000 1.021 186 N HN 0.460 nan 8.380 nan 0.000 0.422 187 S N -0.412 115.294 115.700 0.010 0.000 2.399 187 S HA 0.020 4.489 4.470 -0.002 0.000 0.231 187 S C 1.625 176.228 174.600 0.004 0.000 1.022 187 S CA 1.077 59.280 58.200 0.005 0.000 0.983 187 S CB -0.725 62.477 63.200 0.003 0.000 0.803 187 S HN 0.543 nan 8.310 nan 0.000 0.480 188 G N 0.959 109.763 108.800 0.007 0.000 2.176 188 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.252 188 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.252 188 G C 0.016 174.916 174.900 0.001 0.000 1.024 188 G CA 0.327 45.430 45.100 0.006 0.000 0.755 188 G HN 0.672 nan 8.290 nan 0.000 0.507 189 T N 1.320 115.873 114.554 -0.002 0.000 2.799 189 T HA 0.557 4.906 4.350 -0.002 0.000 0.286 189 T C 0.445 175.135 174.700 -0.015 0.000 0.973 189 T CA 0.137 62.230 62.100 -0.012 0.000 1.035 189 T CB 1.629 70.486 68.868 -0.019 0.000 0.932 189 T HN 0.207 nan 8.240 nan 0.000 0.469 190 T N 3.061 117.601 114.554 -0.023 0.000 2.771 190 T HA 0.555 4.904 4.350 -0.002 0.000 0.291 190 T C 0.118 174.778 174.700 -0.068 0.000 0.954 190 T CA -0.604 61.479 62.100 -0.027 0.000 1.045 190 T CB 0.775 69.631 68.868 -0.020 0.000 0.917 190 T HN 0.712 nan 8.240 nan 0.000 0.484 191 A N 4.379 127.147 122.820 -0.085 0.000 2.273 191 A HA 0.677 4.996 4.320 -0.002 0.000 0.315 191 A C -0.170 177.263 177.584 -0.251 0.000 1.256 191 A CA -0.707 51.196 52.037 -0.223 0.000 0.851 191 A CB 0.149 19.004 19.000 -0.242 0.000 1.172 191 A HN 0.887 nan 8.150 nan 0.000 0.508 192 I N 2.770 123.158 120.570 -0.302 0.000 2.312 192 I HA 0.287 4.456 4.170 -0.002 0.000 0.290 192 I C -1.084 174.840 176.117 -0.322 0.000 1.008 192 I CA -0.224 60.962 61.300 -0.191 0.000 1.226 192 I CB 0.971 38.912 38.000 -0.098 0.000 1.371 192 I HN 0.533 nan 8.210 nan 0.000 0.468 193 F N 6.710 126.650 119.950 -0.016 0.000 2.405 193 F HA 0.427 4.954 4.527 -0.001 0.000 0.355 193 F C 0.489 176.287 175.800 -0.002 0.000 1.121 193 F CA -0.437 57.549 58.000 -0.023 0.000 1.112 193 F CB 0.934 39.932 39.000 -0.003 0.000 1.126 193 F HN 0.228 nan 8.300 nan 0.000 0.481 194 I N 4.173 124.816 120.570 0.122 0.000 2.337 194 I HA 0.130 4.299 4.170 -0.002 0.000 0.291 194 I C -0.134 176.057 176.117 0.122 0.000 1.046 194 I CA -0.311 61.049 61.300 0.100 0.000 1.324 194 I CB 0.574 38.605 38.000 0.051 0.000 1.409 194 I HN 0.484 nan 8.210 nan 0.000 0.494 195 N N 6.921 125.706 118.700 0.141 0.000 2.511 195 N HA 0.193 4.932 4.740 -0.002 0.000 0.249 195 N C -0.848 174.737 175.510 0.126 0.000 0.971 195 N CA -0.438 52.692 53.050 0.132 0.000 0.938 195 N CB 0.812 39.397 38.487 0.163 0.000 1.131 195 N HN 0.410 nan 8.380 nan 0.000 0.505 196 N N 2.585 121.335 118.700 0.084 0.000 2.439 196 N HA 0.136 4.875 4.740 -0.002 0.000 0.243 196 N C 0.075 175.618 175.510 0.055 0.000 1.088 196 N CA -0.147 52.946 53.050 0.072 0.000 0.940 196 N CB 0.791 39.308 38.487 0.051 0.000 1.180 196 N HN 0.392 nan 8.380 nan 0.000 0.505 197 L N 1.214 122.478 121.223 0.068 0.000 2.433 197 L HA 0.600 4.939 4.340 -0.002 0.000 0.275 197 L C 1.187 178.074 176.870 0.028 0.000 1.128 197 L CA -0.396 54.465 54.840 0.034 0.000 0.875 197 L CB -1.215 40.869 42.059 0.040 0.000 1.171 197 L HN 0.712 nan 8.230 nan 0.000 0.463 208 P HA 0.951 nan 4.420 nan 0.000 0.205 208 P C -0.455 176.830 177.300 -0.025 0.000 1.856 208 P CA 1.292 64.380 63.100 -0.019 0.000 1.096 208 P CB -0.000 31.692 31.700 -0.013 0.000 1.829 209 E N -1.647 118.531 120.200 -0.037 0.000 2.281 209 E HA 0.622 4.971 4.350 -0.002 0.000 0.255 209 E C -0.247 176.307 176.600 -0.077 0.000 1.229 209 E CA 0.175 56.543 56.400 -0.053 0.000 0.908 209 E CB -0.198 29.478 29.700 -0.040 0.000 1.670 209 E HN 0.093 nan 8.360 nan 0.000 0.480 210 T N 1.873 116.359 114.554 -0.114 0.000 2.840 210 T HA 0.486 4.835 4.350 -0.002 0.000 0.276 210 T C 1.042 175.693 174.700 -0.082 0.000 0.912 210 T CA 1.718 63.730 62.100 -0.146 0.000 1.116 210 T CB -1.060 67.656 68.868 -0.254 0.000 0.895 210 T HN 2.024 nan 8.240 nan 0.000 0.570 211 T N 1.512 116.033 114.554 -0.055 0.000 4.096 211 T HA -0.083 4.266 4.350 -0.002 0.000 0.343 211 T C 1.485 176.168 174.700 -0.028 0.000 0.756 211 T CA 2.118 64.201 62.100 -0.029 0.000 1.914 211 T CB -2.610 66.253 68.868 -0.010 0.000 1.873 211 T HN 1.639 nan 8.240 nan 0.000 0.850 212 T N -2.210 112.325 114.554 -0.031 0.000 13.229 212 T HA 0.027 4.376 4.350 -0.002 0.000 0.418 212 T C 2.764 177.447 174.700 -0.028 0.000 1.449 212 T CA 2.374 64.459 62.100 -0.025 0.000 2.373 212 T CB -1.795 67.062 68.868 -0.018 0.000 2.798 212 T HN 2.314 nan 8.240 nan 0.000 0.615 213 G N 0.599 109.376 108.800 -0.038 0.000 3.088 213 G HA2 0.473 4.432 3.960 -0.002 0.000 0.217 213 G HA3 0.473 4.432 3.960 -0.002 0.000 0.217 213 G C 1.364 176.223 174.900 -0.068 0.000 1.159 213 G CA 0.986 46.055 45.100 -0.052 0.000 0.760 213 G HN 1.597 nan 8.290 nan 0.000 0.550 214 G N 0.101 108.862 108.800 -0.064 0.000 3.155 214 G HA2 0.329 4.288 3.960 -0.002 0.000 0.213 214 G HA3 0.329 4.288 3.960 -0.002 0.000 0.213 214 G C 1.341 176.206 174.900 -0.058 0.000 1.196 214 G CA 1.007 46.065 45.100 -0.071 0.000 0.846 214 G HN 0.605 nan 8.290 nan 0.000 0.516 215 K N -0.203 120.184 120.400 -0.021 0.000 2.262 215 K HA 0.594 4.913 4.320 -0.002 0.000 0.200 215 K C 2.406 179.073 176.600 0.112 0.000 1.049 215 K CA 1.247 57.545 56.287 0.018 0.000 0.979 215 K CB -0.224 32.298 32.500 0.036 0.000 0.773 215 K HN 0.385 nan 8.250 nan 0.000 0.474 216 A N 0.083 122.980 122.820 0.128 0.000 1.956 216 A HA 0.284 4.603 4.320 -0.002 0.000 0.212 216 A C 2.184 179.924 177.584 0.260 0.000 1.188 216 A CA 0.885 53.085 52.037 0.272 0.000 0.675 216 A CB -0.170 19.003 19.000 0.288 0.000 0.845 216 A HN 0.306 nan 8.150 nan 0.000 0.455 217 L N 0.766 122.040 121.223 0.085 0.000 2.089 217 L HA -0.218 4.121 4.340 -0.002 0.000 0.213 217 L C 2.273 179.164 176.870 0.034 0.000 1.079 217 L CA 2.454 57.303 54.840 0.014 0.000 0.758 217 L CB -0.554 41.441 42.059 -0.106 0.000 0.891 217 L HN 0.509 nan 8.230 nan 0.000 0.433 218 K N -1.719 118.650 120.400 -0.051 0.000 2.152 218 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 218 K C 1.823 178.244 176.600 -0.299 0.000 1.048 218 K CA 1.730 57.889 56.287 -0.213 0.000 0.933 218 K CB -0.171 32.095 32.500 -0.391 0.000 0.721 218 K HN 0.325 nan 8.250 nan 0.000 0.447 219 F N -1.283 118.647 119.950 -0.033 0.000 2.656 219 F HA 0.100 4.626 4.527 -0.003 0.000 0.291 219 F C 1.286 176.984 175.800 -0.170 0.000 1.122 219 F CA 0.138 58.061 58.000 -0.128 0.000 1.427 219 F CB 0.141 39.005 39.000 -0.227 0.000 1.125 219 F HN -0.034 nan 8.300 nan 0.000 0.583 220 Y N 0.023 120.408 120.300 0.141 0.000 2.510 220 Y HA 0.438 4.987 4.550 -0.003 0.000 0.273 220 Y C 1.386 177.329 175.900 0.071 0.000 1.119 220 Y CA -0.326 57.827 58.100 0.087 0.000 1.286 220 Y CB -0.386 38.100 38.460 0.044 0.000 1.061 220 Y HN -0.148 nan 8.280 nan 0.000 0.542 221 A N -0.521 122.415 122.820 0.193 0.000 2.354 221 A HA 0.361 4.680 4.320 -0.002 0.000 0.269 221 A C 1.120 178.761 177.584 0.095 0.000 1.109 221 A CA 0.088 52.212 52.037 0.146 0.000 0.800 221 A CB 0.400 19.474 19.000 0.124 0.000 1.045 221 A HN 0.253 nan 8.150 nan 0.000 0.489 222 S N 0.236 115.988 115.700 0.086 0.000 2.478 222 S HA 0.179 4.648 4.470 -0.002 0.000 0.222 222 S C 0.336 174.951 174.600 0.024 0.000 1.008 222 S CA 0.390 58.621 58.200 0.052 0.000 0.928 222 S CB 0.082 63.315 63.200 0.054 0.000 0.781 222 S HN 0.534 nan 8.310 nan 0.000 0.518 223 V N 1.900 121.835 119.914 0.035 0.000 2.760 223 V HA 0.481 4.600 4.120 -0.002 0.000 0.309 223 V C -0.959 175.154 176.094 0.031 0.000 1.077 223 V CA -0.825 61.483 62.300 0.014 0.000 0.910 223 V CB 2.204 34.034 31.823 0.012 0.000 1.008 223 V HN 0.137 nan 8.190 nan 0.000 0.424 224 R N 4.736 125.242 120.500 0.011 0.000 2.502 224 R HA 0.692 5.032 4.340 -0.002 0.000 0.300 224 R C -1.576 174.697 176.300 -0.046 0.000 0.984 224 R CA -0.673 55.446 56.100 0.032 0.000 0.882 224 R CB 2.138 32.493 30.300 0.091 0.000 1.180 224 R HN 0.531 nan 8.270 nan 0.000 0.444 225 L N 2.050 123.203 121.223 -0.117 0.000 2.317 225 L HA 0.373 4.712 4.340 -0.002 0.000 0.281 225 L C -0.044 176.481 176.870 -0.574 0.000 1.024 225 L CA -0.700 54.012 54.840 -0.215 0.000 0.810 225 L CB 1.667 43.666 42.059 -0.101 0.000 1.240 225 L HN 0.527 nan 8.230 nan 0.000 0.427 226 D N 3.270 123.346 120.400 -0.539 0.000 2.505 226 D HA 0.219 4.858 4.640 -0.002 0.000 0.242 226 D C -0.545 175.573 176.300 -0.302 0.000 1.136 226 D CA -0.322 53.245 54.000 -0.721 0.000 0.954 226 D CB 1.092 41.683 40.800 -0.348 0.000 1.002 226 D HN 0.084 nan 8.370 nan 0.000 0.512 227 V N 3.451 123.219 119.914 -0.243 0.000 2.686 227 V HA 0.378 4.497 4.120 -0.002 0.000 0.295 227 V C 0.726 176.782 176.094 -0.064 0.000 1.055 227 V CA -0.106 62.133 62.300 -0.102 0.000 1.050 227 V CB 1.271 33.077 31.823 -0.028 0.000 0.984 227 V HN 0.428 nan 8.190 nan 0.000 0.482 228 R N 2.718 123.176 120.500 -0.069 0.000 2.629 228 R HA 0.499 4.838 4.340 -0.002 0.000 0.266 228 R C -1.078 175.184 176.300 -0.064 0.000 1.051 228 R CA -0.983 55.093 56.100 -0.041 0.000 0.895 228 R CB 1.884 32.167 30.300 -0.028 0.000 1.246 228 R HN 0.746 nan 8.270 nan 0.000 0.459 229 R N 3.771 124.249 120.500 -0.036 0.000 2.254 229 R HA 0.284 4.623 4.340 -0.002 0.000 0.318 229 R C 0.919 177.195 176.300 -0.040 0.000 1.031 229 R CA 0.016 56.090 56.100 -0.043 0.000 0.905 229 R CB 0.616 30.907 30.300 -0.015 0.000 1.050 229 R HN 0.712 nan 8.270 nan 0.000 0.456 230 I N -1.178 119.358 120.570 -0.056 0.000 4.124 230 I HA 0.485 4.654 4.170 -0.002 0.000 0.311 230 I C 0.388 176.486 176.117 -0.030 0.000 1.259 230 I CA -0.062 61.213 61.300 -0.042 0.000 1.315 230 I CB 0.253 38.222 38.000 -0.053 0.000 1.223 230 I HN 0.536 nan 8.210 nan 0.000 0.441 231 E N 0.782 120.960 120.200 -0.036 0.000 2.459 231 E HA 0.724 5.073 4.350 -0.002 0.000 0.275 231 E C -0.799 175.788 176.600 -0.022 0.000 0.987 231 E CA -0.624 55.763 56.400 -0.023 0.000 0.828 231 E CB 1.385 31.071 29.700 -0.022 0.000 1.428 231 E HN 0.131 nan 8.360 nan 0.000 0.457 232 T N 1.810 116.358 114.554 -0.011 0.000 2.963 232 T HA 0.417 4.766 4.350 -0.002 0.000 0.328 232 T C -0.154 174.539 174.700 -0.013 0.000 1.048 232 T CA -0.352 61.743 62.100 -0.008 0.000 1.033 232 T CB -0.460 68.425 68.868 0.028 0.000 1.010 232 T HN 0.474 nan 8.240 nan 0.000 0.469 233 L N 3.987 125.183 121.223 -0.046 0.000 2.584 233 L HA 0.161 4.500 4.340 -0.002 0.000 0.272 233 L C 1.391 178.255 176.870 -0.011 0.000 1.195 233 L CA 0.349 55.166 54.840 -0.038 0.000 0.920 233 L CB 0.307 42.323 42.059 -0.072 0.000 1.173 233 L HN 0.608 nan 8.230 nan 0.000 0.489 234 K N 1.749 122.153 120.400 0.007 0.000 2.367 234 K HA 0.111 4.430 4.320 -0.002 0.000 0.198 234 K C 1.296 177.909 176.600 0.022 0.000 1.132 234 K CA 0.853 57.154 56.287 0.024 0.000 0.941 234 K CB 0.270 32.785 32.500 0.026 0.000 1.052 234 K HN 0.827 nan 8.250 nan 0.000 0.507 235 D N 0.127 120.535 120.400 0.013 0.000 3.587 235 D HA -0.248 4.391 4.640 -0.002 0.000 0.199 235 D C 1.137 177.442 176.300 0.007 0.000 1.393 235 D CA 1.904 55.910 54.000 0.009 0.000 2.278 235 D CB -1.769 39.037 40.800 0.010 0.000 1.271 235 D HN 0.456 nan 8.370 nan 0.000 0.427 236 G N -2.749 106.059 108.800 0.013 0.000 2.465 236 G HA2 0.707 4.667 3.960 -0.002 0.000 0.178 236 G HA3 0.707 4.667 3.960 -0.002 0.000 0.178 236 G C 1.113 176.023 174.900 0.016 0.000 1.591 236 G CA 1.639 46.746 45.100 0.012 0.000 0.689 236 G HN 1.869 nan 8.290 nan 0.000 0.708 237 T N 1.292 115.858 114.554 0.020 0.000 4.076 237 T HA 0.565 4.914 4.350 -0.002 0.000 0.222 237 T C -0.891 173.826 174.700 0.027 0.000 1.008 237 T CA 0.190 62.303 62.100 0.022 0.000 1.486 237 T CB 0.037 68.916 68.868 0.017 0.000 0.828 237 T HN 0.609 nan 8.240 nan 0.000 0.625 238 D N -0.405 120.017 120.400 0.037 0.000 2.742 238 D HA 0.534 5.174 4.640 -0.002 0.000 0.262 238 D C -0.551 175.799 176.300 0.082 0.000 1.240 238 D CA -0.449 53.581 54.000 0.050 0.000 0.752 238 D CB 0.687 41.512 40.800 0.042 0.000 1.290 238 D HN 0.403 nan 8.370 nan 0.000 0.420 239 A N 0.216 123.109 122.820 0.122 0.000 2.404 239 A HA 0.544 4.863 4.320 -0.002 0.000 0.273 239 A C 0.597 178.418 177.584 0.396 0.000 1.144 239 A CA -0.257 51.936 52.037 0.260 0.000 0.806 239 A CB 0.346 19.515 19.000 0.280 0.000 1.080 239 A HN 0.488 nan 8.150 nan 0.000 0.509 240 V N 2.220 122.281 119.914 0.244 0.000 3.371 240 V HA 0.502 4.621 4.120 -0.002 0.000 0.246 240 V C 1.135 176.955 176.094 -0.456 0.000 1.303 240 V CA 0.928 63.268 62.300 0.067 0.000 1.156 240 V CB -0.092 31.736 31.823 0.008 0.000 0.929 240 V HN 1.379 nan 8.190 nan 0.000 0.459 241 G N 0.012 108.397 108.800 -0.692 0.000 2.317 241 G HA2 0.339 4.299 3.960 -0.002 0.000 0.293 241 G HA3 0.339 4.299 3.960 -0.002 0.000 0.293 241 G C -2.195 172.456 174.900 -0.415 0.000 1.287 241 G CA -0.683 43.880 45.100 -0.895 0.000 0.850 241 G HN 0.205 nan 8.290 nan 0.000 0.515 242 N N -0.600 117.944 118.700 -0.260 0.000 2.238 242 N HA 0.605 5.344 4.740 -0.002 0.000 0.302 242 N C -0.447 175.018 175.510 -0.075 0.000 1.072 242 N CA -0.816 52.165 53.050 -0.116 0.000 0.792 242 N CB 2.444 40.893 38.487 -0.064 0.000 1.425 242 N HN 0.605 nan 8.380 nan 0.000 0.478 243 R N 1.026 121.484 120.500 -0.071 0.000 2.254 243 R HA 0.439 4.778 4.340 -0.002 0.000 0.318 243 R C -0.842 175.367 176.300 -0.151 0.000 1.031 243 R CA -0.056 55.989 56.100 -0.090 0.000 0.905 243 R CB 0.488 30.744 30.300 -0.074 0.000 1.050 243 R HN 0.500 nan 8.270 nan 0.000 0.456 244 T N 3.786 118.165 114.554 -0.291 0.000 2.945 244 T HA 0.409 4.758 4.350 -0.002 0.000 0.286 244 T C -0.704 173.675 174.700 -0.535 0.000 1.025 244 T CA -0.681 61.176 62.100 -0.405 0.000 1.039 244 T CB 1.166 69.742 68.868 -0.488 0.000 1.068 244 T HN 0.539 nan 8.240 nan 0.000 0.497 245 R N 1.416 121.695 120.500 -0.368 0.000 2.575 245 R HA 0.688 5.027 4.340 -0.002 0.000 0.293 245 R C -1.990 174.179 176.300 -0.218 0.000 0.983 245 R CA -0.503 55.429 56.100 -0.279 0.000 0.887 245 R CB 1.238 31.448 30.300 -0.149 0.000 1.184 245 R HN 0.445 nan 8.270 nan 0.000 0.445 246 V N 3.838 123.648 119.914 -0.173 0.000 2.680 246 V HA 0.478 4.597 4.120 -0.002 0.000 0.309 246 V C -0.647 175.417 176.094 -0.049 0.000 1.052 246 V CA -0.831 61.414 62.300 -0.092 0.000 0.908 246 V CB 2.026 33.844 31.823 -0.008 0.000 1.001 246 V HN 0.722 nan 8.190 nan 0.000 0.431 247 K N 2.543 122.911 120.400 -0.052 0.000 2.345 247 K HA 0.621 4.940 4.320 -0.002 0.000 0.255 247 K C -1.232 175.359 176.600 -0.015 0.000 0.934 247 K CA -0.597 55.686 56.287 -0.006 0.000 0.801 247 K CB 2.071 34.586 32.500 0.024 0.000 1.137 247 K HN 0.468 nan 8.250 nan 0.000 0.424 248 V N 6.190 126.110 119.914 0.010 0.000 2.223 248 V HA 0.004 4.123 4.120 -0.002 0.000 0.249 248 V C 1.507 177.584 176.094 -0.027 0.000 1.233 248 V CA -0.314 61.973 62.300 -0.023 0.000 1.131 248 V CB -0.154 31.650 31.823 -0.032 0.000 1.298 248 V HN 0.757 nan 8.190 nan 0.000 0.498 249 V N 0.784 120.709 119.914 0.019 0.000 2.407 249 V HA 0.012 4.131 4.120 -0.002 0.000 0.248 249 V C 0.949 176.987 176.094 -0.093 0.000 1.055 249 V CA 1.300 63.655 62.300 0.091 0.000 1.049 249 V CB -0.297 31.635 31.823 0.181 0.000 0.662 249 V HN 0.659 nan 8.190 nan 0.000 0.455 250 K N 1.042 121.383 120.400 -0.098 0.000 2.397 250 K HA 0.446 4.765 4.320 -0.002 0.000 0.253 250 K C -1.513 175.002 176.600 -0.141 0.000 0.932 250 K CA -0.639 55.558 56.287 -0.150 0.000 0.795 250 K CB 1.369 33.831 32.500 -0.064 0.000 1.159 250 K HN 0.366 nan 8.250 nan 0.000 0.424 251 N N 3.632 122.223 118.700 -0.183 0.000 2.549 251 N HA 0.174 4.913 4.740 -0.002 0.000 0.290 251 N C -0.853 174.600 175.510 -0.094 0.000 1.122 251 N CA -0.389 52.590 53.050 -0.119 0.000 0.885 251 N CB 1.274 39.682 38.487 -0.132 0.000 1.455 251 N HN 0.498 nan 8.380 nan 0.000 0.521 252 K N 2.001 122.374 120.400 -0.044 0.000 2.410 252 K HA 0.181 4.500 4.320 -0.002 0.000 0.200 252 K C 1.021 177.618 176.600 -0.005 0.000 1.023 252 K CA 0.290 56.565 56.287 -0.020 0.000 1.149 252 K CB 0.376 32.879 32.500 0.005 0.000 0.859 252 K HN 0.488 nan 8.250 nan 0.000 0.514 253 V N -4.044 115.863 119.914 -0.012 0.000 3.372 253 V HA 0.384 4.503 4.120 -0.002 0.000 0.304 253 V C 0.063 176.153 176.094 -0.007 0.000 1.530 253 V CA -0.496 61.803 62.300 -0.002 0.000 1.080 253 V CB 0.641 32.466 31.823 0.004 0.000 0.929 253 V HN 0.045 nan 8.190 nan 0.000 0.455 254 S N 0.239 115.926 115.700 -0.022 0.000 2.586 254 S HA 0.580 5.050 4.470 -0.002 0.000 0.277 254 S C -3.222 171.352 174.600 -0.044 0.000 1.131 254 S CA -0.539 57.648 58.200 -0.021 0.000 0.848 254 S CB 2.058 65.249 63.200 -0.015 0.000 1.091 254 S HN 0.109 nan 8.310 nan 0.000 0.453 255 P HA 0.182 nan 4.420 nan 0.000 0.261 255 P C -2.321 174.919 177.300 -0.099 0.000 1.183 255 P CA -0.460 62.615 63.100 -0.041 0.000 0.761 255 P CB 0.101 31.808 31.700 0.012 0.000 0.785 256 P HA 0.247 nan 4.420 nan 0.000 0.297 256 P C -0.153 176.936 177.300 -0.353 0.000 1.307 256 P CA -0.248 62.578 63.100 -0.457 0.000 0.773 256 P CB 0.492 31.668 31.700 -0.873 0.000 1.265 257 F N -4.847 115.112 119.950 0.014 0.000 2.656 257 F HA -0.190 4.336 4.527 -0.002 0.000 0.381 257 F C 0.800 176.608 175.800 0.013 0.000 0.603 257 F CA 0.516 58.524 58.000 0.013 0.000 1.335 257 F CB -2.238 36.770 39.000 0.013 0.000 1.836 257 F HN 0.192 nan 8.300 nan 0.000 0.290 258 K N 1.870 122.343 120.400 0.122 0.000 2.180 258 K HA 0.475 4.795 4.320 -0.002 0.000 0.251 258 K C 0.523 177.167 176.600 0.074 0.000 1.014 258 K CA -0.212 56.129 56.287 0.091 0.000 0.913 258 K CB 0.819 33.353 32.500 0.057 0.000 1.008 258 K HN 0.371 nan 8.250 nan 0.000 0.490 259 Q N -0.691 119.146 119.800 0.061 0.000 2.451 259 Q HA 0.706 5.045 4.340 -0.002 0.000 0.281 259 Q C -1.277 174.747 176.000 0.040 0.000 1.099 259 Q CA -1.059 54.769 55.803 0.042 0.000 0.806 259 Q CB 2.566 31.325 28.738 0.034 0.000 1.419 259 Q HN 0.692 nan 8.270 nan 0.000 0.427 260 A N 1.170 124.005 122.820 0.025 0.000 2.587 260 A HA 0.715 5.034 4.320 -0.002 0.000 0.293 260 A C -1.550 176.015 177.584 -0.032 0.000 1.087 260 A CA -0.586 51.476 52.037 0.042 0.000 0.692 260 A CB 2.045 21.109 19.000 0.107 0.000 1.291 260 A HN 0.680 nan 8.150 nan 0.000 0.407 261 E N -0.205 119.983 120.200 -0.019 0.000 2.314 261 E HA 0.686 5.035 4.350 -0.002 0.000 0.272 261 E C -1.720 174.864 176.600 -0.026 0.000 0.884 261 E CA -0.439 55.870 56.400 -0.152 0.000 0.753 261 E CB 2.434 32.080 29.700 -0.089 0.000 1.213 261 E HN 0.661 nan 8.360 nan 0.000 0.432 262 F N -1.160 118.780 119.950 -0.017 0.000 2.693 262 F HA 0.542 5.068 4.527 -0.001 0.000 0.309 262 F C -1.294 174.491 175.800 -0.025 0.000 1.129 262 F CA -1.307 56.678 58.000 -0.025 0.000 0.948 262 F CB 0.869 39.852 39.000 -0.028 0.000 1.315 262 F HN 0.084 nan 8.300 nan 0.000 0.447 263 D N 1.908 122.467 120.400 0.264 0.000 2.193 263 D HA 0.663 5.302 4.640 -0.002 0.000 0.249 263 D C -0.462 175.953 176.300 0.192 0.000 1.034 263 D CA 0.017 54.101 54.000 0.140 0.000 0.902 263 D CB 2.150 42.974 40.800 0.040 0.000 1.182 263 D HN 0.617 nan 8.370 nan 0.000 0.436 264 I N 1.892 122.529 120.570 0.113 0.000 2.497 264 I HA 0.208 4.377 4.170 -0.002 0.000 0.284 264 I C -0.402 175.696 176.117 -0.032 0.000 1.060 264 I CA -0.655 60.707 61.300 0.103 0.000 1.071 264 I CB 1.218 39.324 38.000 0.176 0.000 1.216 264 I HN 0.047 nan 8.210 nan 0.000 0.442 265 L N 4.924 126.122 121.223 -0.042 0.000 2.421 265 L HA 0.400 4.739 4.340 -0.002 0.000 0.263 265 L C -0.304 176.522 176.870 -0.074 0.000 1.122 265 L CA -0.801 53.949 54.840 -0.150 0.000 0.804 265 L CB 0.310 42.332 42.059 -0.061 0.000 1.150 265 L HN 0.392 nan 8.230 nan 0.000 0.457 266 Y N 0.739 121.062 120.300 0.039 0.000 2.805 266 Y HA 0.028 4.577 4.550 -0.002 0.000 0.331 266 Y C 1.571 177.498 175.900 0.044 0.000 1.241 266 Y CA 0.808 58.922 58.100 0.024 0.000 1.546 266 Y CB 0.033 38.498 38.460 0.009 0.000 1.248 266 Y HN 0.908 nan 8.280 nan 0.000 0.559 267 G N 1.952 110.875 108.800 0.205 0.000 2.220 267 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.269 267 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.269 267 G C 0.064 175.118 174.900 0.255 0.000 0.977 267 G CA 0.306 45.524 45.100 0.196 0.000 0.634 267 G HN 0.603 nan 8.290 nan 0.000 0.539 268 Q N -0.418 119.513 119.800 0.220 0.000 2.240 268 Q HA 0.614 4.953 4.340 -0.002 0.000 0.260 268 Q C 0.955 177.085 176.000 0.218 0.000 1.018 268 Q CA -0.421 55.479 55.803 0.161 0.000 0.898 268 Q CB 1.699 30.488 28.738 0.084 0.000 1.301 268 Q HN 0.313 nan 8.270 nan 0.000 0.469 269 G N 0.086 108.939 108.800 0.088 0.000 2.773 269 G HA2 0.412 4.371 3.960 -0.002 0.000 0.186 269 G HA3 0.412 4.371 3.960 -0.002 0.000 0.186 269 G C -0.219 174.784 174.900 0.172 0.000 1.411 269 G CA -0.858 44.292 45.100 0.084 0.000 1.054 269 G HN 0.527 nan 8.290 nan 0.000 0.579 270 I N 1.708 122.458 120.570 0.300 0.000 2.578 270 I HA 0.041 4.210 4.170 -0.002 0.000 0.286 270 I C 0.994 177.105 176.117 -0.010 0.000 1.126 270 I CA 0.146 61.477 61.300 0.053 0.000 1.380 270 I CB 0.981 38.815 38.000 -0.276 0.000 1.408 270 I HN 0.265 nan 8.210 nan 0.000 0.532 271 S N 7.077 122.785 115.700 0.015 0.000 2.506 271 S HA 0.010 4.479 4.470 -0.002 0.000 0.291 271 S C 1.416 175.984 174.600 -0.054 0.000 1.230 271 S CA -0.220 57.971 58.200 -0.014 0.000 1.107 271 S CB 0.190 63.388 63.200 -0.004 0.000 0.942 271 S HN 0.715 nan 8.310 nan 0.000 0.502 272 R N 3.886 124.339 120.500 -0.079 0.000 2.096 272 R HA -0.148 4.191 4.340 -0.002 0.000 0.229 272 R C 1.700 177.945 176.300 -0.091 0.000 1.134 272 R CA 2.352 58.390 56.100 -0.103 0.000 0.917 272 R CB -0.494 29.742 30.300 -0.105 0.000 0.832 272 R HN 0.695 nan 8.270 nan 0.000 0.430 273 E N -0.171 119.980 120.200 -0.083 0.000 2.147 273 E HA -0.181 4.168 4.350 -0.002 0.000 0.199 273 E C 1.786 178.333 176.600 -0.089 0.000 1.005 273 E CA 1.566 57.914 56.400 -0.086 0.000 0.810 273 E CB -0.693 28.962 29.700 -0.074 0.000 0.736 273 E HN 0.654 nan 8.360 nan 0.000 0.460 274 G N 0.056 108.814 108.800 -0.070 0.000 2.545 274 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.217 274 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.217 274 G C 1.817 176.683 174.900 -0.056 0.000 1.218 274 G CA 1.213 46.277 45.100 -0.061 0.000 0.787 274 G HN 0.302 nan 8.290 nan 0.000 0.571 275 S N 0.453 116.127 115.700 -0.042 0.000 2.365 275 S HA -0.115 4.354 4.470 -0.002 0.000 0.225 275 S C 2.379 176.932 174.600 -0.079 0.000 1.039 275 S CA 1.308 59.482 58.200 -0.043 0.000 1.033 275 S CB -0.381 62.780 63.200 -0.064 0.000 0.887 275 S HN 0.336 nan 8.310 nan 0.000 0.447 276 L N 0.939 122.098 121.223 -0.106 0.000 1.990 276 L HA -0.189 4.150 4.340 -0.002 0.000 0.213 276 L C 2.259 179.060 176.870 -0.116 0.000 1.072 276 L CA 1.475 56.236 54.840 -0.132 0.000 0.755 276 L CB -0.726 41.247 42.059 -0.142 0.000 0.889 276 L HN 0.333 nan 8.230 nan 0.000 0.432 277 I N -0.481 120.014 120.570 -0.124 0.000 2.264 277 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 277 I C 2.163 178.234 176.117 -0.076 0.000 1.111 277 I CA 1.182 62.391 61.300 -0.152 0.000 1.382 277 I CB -0.485 37.340 38.000 -0.291 0.000 1.060 277 I HN 0.331 nan 8.210 nan 0.000 0.418 278 D N 0.802 121.172 120.400 -0.049 0.000 2.077 278 D HA -0.133 4.506 4.640 -0.002 0.000 0.196 278 D C 2.311 178.637 176.300 0.043 0.000 0.986 278 D CA 1.445 55.453 54.000 0.012 0.000 0.829 278 D CB -0.148 40.661 40.800 0.015 0.000 0.983 278 D HN 0.310 nan 8.370 nan 0.000 0.453 279 M N 0.516 120.110 119.600 -0.010 0.000 2.394 279 M HA -0.016 4.463 4.480 -0.002 0.000 0.264 279 M C 2.175 178.482 176.300 0.011 0.000 1.073 279 M CA 0.923 56.195 55.300 -0.046 0.000 1.111 279 M CB -0.148 32.338 32.600 -0.190 0.000 1.401 279 M HN -0.003 nan 8.290 nan 0.000 0.448 280 G N -0.016 108.798 108.800 0.022 0.000 2.402 280 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.216 280 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.216 280 G C 1.460 176.521 174.900 0.269 0.000 1.162 280 G CA 0.548 45.720 45.100 0.119 0.000 0.777 280 G HN 0.277 nan 8.290 nan 0.000 0.539 281 V N 2.140 122.182 119.914 0.212 0.000 2.220 281 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 281 V C 2.846 179.079 176.094 0.230 0.000 1.049 281 V CA 2.542 64.982 62.300 0.232 0.000 1.003 281 V CB -0.834 31.126 31.823 0.227 0.000 0.634 281 V HN 0.793 nan 8.190 nan 0.000 0.444 282 E N 0.088 120.431 120.200 0.240 0.000 2.160 282 E HA -0.290 4.059 4.350 -0.002 0.000 0.195 282 E C 1.485 178.217 176.600 0.219 0.000 0.991 282 E CA 2.057 58.589 56.400 0.220 0.000 0.810 282 E CB -0.437 29.409 29.700 0.243 0.000 0.742 282 E HN 0.768 nan 8.360 nan 0.000 0.466 283 H N 0.024 119.203 119.070 0.182 0.000 2.567 283 H HA 0.294 4.849 4.556 -0.002 0.000 0.294 283 H C 0.820 176.247 175.328 0.165 0.000 1.050 283 H CA 0.201 56.390 56.048 0.236 0.000 1.168 283 H CB 0.440 30.448 29.762 0.409 0.000 1.422 283 H HN 0.393 nan 8.280 nan 0.000 0.562 284 G N 0.241 109.153 108.800 0.186 0.000 2.379 284 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.297 284 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.297 284 G C 0.503 175.408 174.900 0.008 0.000 1.004 284 G CA 0.843 45.980 45.100 0.062 0.000 0.921 284 G HN 0.454 nan 8.290 nan 0.000 0.511 285 F N -0.992 119.058 119.950 0.166 0.000 2.505 285 F HA 0.432 4.958 4.527 -0.002 0.000 0.289 285 F C 1.552 177.522 175.800 0.284 0.000 1.101 285 F CA 0.104 58.229 58.000 0.208 0.000 1.446 285 F CB 0.511 39.616 39.000 0.175 0.000 1.123 285 F HN 0.277 nan 8.300 nan 0.000 0.564 286 I N 0.869 121.692 120.570 0.421 0.000 2.382 286 I HA 0.369 4.538 4.170 -0.002 0.000 0.285 286 I C -0.350 175.933 176.117 0.277 0.000 1.007 286 I CA -1.023 60.493 61.300 0.360 0.000 1.142 286 I CB 0.581 38.748 38.000 0.279 0.000 1.289 286 I HN -0.200 nan 8.210 nan 0.000 0.453 287 R N 6.086 126.724 120.500 0.230 0.000 2.267 287 R HA 0.405 4.744 4.340 -0.002 0.000 0.319 287 R C -0.382 176.015 176.300 0.162 0.000 1.067 287 R CA 0.012 56.207 56.100 0.158 0.000 0.936 287 R CB 0.657 31.017 30.300 0.100 0.000 1.006 287 R HN 0.576 nan 8.270 nan 0.000 0.452 288 K N 2.295 122.770 120.400 0.124 0.000 2.419 288 K HA 0.577 4.896 4.320 -0.002 0.000 0.244 288 K C 0.103 176.666 176.600 -0.061 0.000 1.045 288 K CA 0.087 56.381 56.287 0.011 0.000 1.004 288 K CB 0.676 33.223 32.500 0.079 0.000 1.376 288 K HN 0.906 nan 8.250 nan 0.000 0.460 289 S N 0.448 116.112 115.700 -0.060 0.000 2.634 289 S HA 0.667 5.136 4.470 -0.002 0.000 0.261 289 S C 1.022 175.569 174.600 -0.088 0.000 1.271 289 S CA -0.138 58.037 58.200 -0.042 0.000 0.985 289 S CB 0.315 63.507 63.200 -0.013 0.000 0.968 289 S HN 1.336 nan 8.310 nan 0.000 0.568 290 G N -0.034 108.736 108.800 -0.051 0.000 2.321 290 G HA2 0.416 4.375 3.960 -0.002 0.000 0.237 290 G HA3 0.416 4.375 3.960 -0.002 0.000 0.237 290 G C 0.954 175.821 174.900 -0.055 0.000 1.282 290 G CA 0.775 45.839 45.100 -0.059 0.000 0.886 290 G HN 1.625 nan 8.290 nan 0.000 0.528 291 S N 0.752 116.372 115.700 -0.133 0.000 1.552 291 S HA -0.208 4.261 4.470 -0.002 0.000 0.237 291 S C 0.589 174.991 174.600 -0.329 0.000 0.756 291 S CA 1.938 60.046 58.200 -0.154 0.000 1.349 291 S CB -1.354 61.865 63.200 0.033 0.000 1.675 291 S HN 0.747 nan 8.310 nan 0.000 0.517 292 W N 2.389 123.513 121.300 -0.295 0.000 2.351 292 W HA 0.680 5.339 4.660 -0.001 0.000 0.311 292 W C -0.252 176.046 176.519 -0.368 0.000 1.168 292 W CA -0.407 56.788 57.345 -0.250 0.000 1.200 292 W CB 0.257 29.648 29.460 -0.115 0.000 1.221 292 W HN 0.128 nan 8.180 nan 0.000 0.519 293 F N 2.216 122.256 119.950 0.151 0.000 2.422 293 F HA 0.610 5.136 4.527 -0.002 0.000 0.333 293 F C 0.729 176.601 175.800 0.121 0.000 1.095 293 F CA -0.735 57.326 58.000 0.103 0.000 1.038 293 F CB 1.576 40.593 39.000 0.028 0.000 1.156 293 F HN 0.122 nan 8.300 nan 0.000 0.483 294 T N -0.047 114.686 114.554 0.298 0.000 2.956 294 T HA 0.502 4.852 4.350 -0.002 0.000 0.312 294 T C -1.924 172.930 174.700 0.256 0.000 1.151 294 T CA -0.792 61.428 62.100 0.201 0.000 1.024 294 T CB 1.524 70.468 68.868 0.126 0.000 1.140 294 T HN 0.491 nan 8.240 nan 0.000 0.473 295 Y N 1.468 121.818 120.300 0.082 0.000 2.361 295 Y HA 0.570 5.119 4.550 -0.001 0.000 0.337 295 Y C 0.264 176.217 175.900 0.089 0.000 0.965 295 Y CA -1.014 57.150 58.100 0.106 0.000 1.091 295 Y CB 1.745 40.279 38.460 0.124 0.000 1.182 295 Y HN 1.024 nan 8.280 nan 0.000 0.450 296 E N 4.442 124.287 120.200 -0.592 0.000 2.149 296 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 296 E C 1.185 177.639 176.600 -0.244 0.000 1.384 296 E CA 1.802 57.886 56.400 -0.526 0.000 0.698 296 E CB -1.239 27.940 29.700 -0.868 0.000 1.086 296 E HN 1.250 nan 8.360 nan 0.000 0.338 297 G N 0.203 108.932 108.800 -0.118 0.000 2.257 297 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.267 297 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.267 297 G C 0.231 175.110 174.900 -0.035 0.000 0.984 297 G CA 0.599 45.662 45.100 -0.063 0.000 0.626 297 G HN 0.492 nan 8.290 nan 0.000 0.540 298 E N 0.325 120.510 120.200 -0.025 0.000 2.331 298 E HA 0.431 4.780 4.350 -0.002 0.000 0.272 298 E C 0.146 176.737 176.600 -0.016 0.000 1.036 298 E CA -0.443 55.966 56.400 0.015 0.000 0.864 298 E CB 0.640 30.398 29.700 0.097 0.000 1.035 298 E HN 0.195 nan 8.360 nan 0.000 0.408 299 Q N 2.517 122.286 119.800 -0.052 0.000 2.323 299 Q HA 0.071 4.410 4.340 -0.002 0.000 0.257 299 Q C -0.029 175.769 176.000 -0.338 0.000 1.022 299 Q CA 0.101 55.881 55.803 -0.039 0.000 0.919 299 Q CB 0.627 29.396 28.738 0.052 0.000 1.220 299 Q HN 0.448 nan 8.270 nan 0.000 0.427 300 L N 2.045 123.110 121.223 -0.263 0.000 2.307 300 L HA 0.399 4.738 4.340 -0.002 0.000 0.211 300 L C 0.852 177.567 176.870 -0.258 0.000 1.099 300 L CA 1.358 55.865 54.840 -0.555 0.000 0.816 300 L CB -0.377 41.606 42.059 -0.127 0.000 0.952 300 L HN 0.818 nan 8.230 nan 0.000 0.455 301 G N -0.539 108.224 108.800 -0.063 0.000 2.484 301 G HA2 0.029 3.988 3.960 -0.002 0.000 0.685 301 G HA3 0.029 3.988 3.960 -0.002 0.000 0.685 301 G C -0.971 173.578 174.900 -0.585 0.000 1.294 301 G CA -0.436 44.463 45.100 -0.335 0.000 0.879 301 G HN 0.285 nan 8.290 nan 0.000 0.646 302 Q N -0.096 118.979 119.800 -1.207 0.000 2.271 302 Q HA 0.663 5.003 4.340 -0.002 0.000 0.258 302 Q C 0.379 176.154 176.000 -0.374 0.000 0.936 302 Q CA -0.399 54.779 55.803 -1.043 0.000 0.909 302 Q CB 1.947 29.657 28.738 -1.712 0.000 1.253 302 Q HN 2.622 nan 8.270 nan 0.000 0.440 303 G N 2.159 110.919 108.800 -0.067 0.000 3.445 303 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.686 303 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.686 303 G C 0.021 175.048 174.900 0.212 0.000 1.113 303 G CA -0.174 44.972 45.100 0.078 0.000 0.974 303 G HN 0.810 nan 8.290 nan 0.000 0.492 304 K N 0.627 121.220 120.400 0.321 0.000 2.184 304 K HA -0.277 4.042 4.320 -0.002 0.000 0.210 304 K C 2.141 178.677 176.600 -0.107 0.000 1.048 304 K CA 2.467 58.731 56.287 -0.038 0.000 0.931 304 K CB -0.040 32.458 32.500 -0.002 0.000 0.718 304 K HN 0.627 nan 8.250 nan 0.000 0.465 305 E N 0.539 120.722 120.200 -0.029 0.000 2.017 305 E HA -0.175 4.175 4.350 -0.002 0.000 0.193 305 E C 1.840 178.423 176.600 -0.028 0.000 0.997 305 E CA 1.043 57.423 56.400 -0.033 0.000 0.804 305 E CB -0.541 29.151 29.700 -0.014 0.000 0.757 305 E HN 0.464 nan 8.360 nan 0.000 0.448 306 N N 0.884 119.570 118.700 -0.022 0.000 2.258 306 N HA -0.158 4.581 4.740 -0.002 0.000 0.187 306 N C 1.707 177.238 175.510 0.035 0.000 1.012 306 N CA 1.214 54.261 53.050 -0.005 0.000 0.870 306 N CB -0.049 38.400 38.487 -0.064 0.000 0.977 306 N HN 0.120 nan 8.380 nan 0.000 0.434 307 A N 1.238 124.044 122.820 -0.025 0.000 1.930 307 A HA -0.061 4.258 4.320 -0.002 0.000 0.215 307 A C 2.273 179.846 177.584 -0.017 0.000 1.176 307 A CA 0.647 52.656 52.037 -0.048 0.000 0.632 307 A CB -0.323 18.457 19.000 -0.366 0.000 0.819 307 A HN 0.154 nan 8.150 nan 0.000 0.445 308 R N -0.159 120.298 120.500 -0.072 0.000 2.073 308 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 308 R C 2.557 178.851 176.300 -0.010 0.000 1.134 308 R CA 2.057 58.123 56.100 -0.056 0.000 0.952 308 R CB -0.344 29.918 30.300 -0.063 0.000 0.850 308 R HN 0.469 nan 8.270 nan 0.000 0.433 309 K N 0.686 121.094 120.400 0.013 0.000 1.978 309 K HA -0.215 4.104 4.320 -0.002 0.000 0.214 309 K C 1.798 178.418 176.600 0.033 0.000 1.049 309 K CA 1.797 58.096 56.287 0.021 0.000 0.939 309 K CB -1.538 30.985 32.500 0.037 0.000 0.721 309 K HN 0.315 nan 8.250 nan 0.000 0.441 310 F N 1.150 121.084 119.950 -0.026 0.000 2.045 310 F HA -0.256 4.270 4.527 -0.002 0.000 0.297 310 F C 2.089 177.881 175.800 -0.014 0.000 1.114 310 F CA 2.207 60.204 58.000 -0.005 0.000 1.207 310 F CB -0.459 38.549 39.000 0.013 0.000 0.964 310 F HN 0.122 nan 8.300 nan 0.000 0.486 311 L N 0.237 121.490 121.223 0.050 0.000 2.017 311 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 311 L C 2.916 179.706 176.870 -0.133 0.000 1.073 311 L CA 2.083 56.889 54.840 -0.057 0.000 0.745 311 L CB -1.744 40.316 42.059 0.001 0.000 0.894 311 L HN 0.315 nan 8.230 nan 0.000 0.432 312 L N -1.410 119.758 121.223 -0.092 0.000 2.081 312 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 312 L C 2.356 179.156 176.870 -0.116 0.000 1.080 312 L CA 2.616 57.403 54.840 -0.088 0.000 0.754 312 L CB -1.387 40.637 42.059 -0.058 0.000 0.893 312 L HN 0.469 nan 8.230 nan 0.000 0.433 313 E N -0.749 119.353 120.200 -0.163 0.000 2.102 313 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 313 E C 0.599 177.056 176.600 -0.240 0.000 0.971 313 E CA 0.458 56.750 56.400 -0.180 0.000 0.821 313 E CB -0.018 29.580 29.700 -0.170 0.000 0.777 313 E HN 0.665 nan 8.360 nan 0.000 0.460 314 N N 2.166 120.624 118.700 -0.402 0.000 3.245 314 N HA -0.007 4.732 4.740 -0.002 0.000 0.296 314 N C 0.660 176.041 175.510 -0.215 0.000 1.254 314 N CA 0.205 53.032 53.050 -0.371 0.000 1.190 314 N CB 0.705 38.789 38.487 -0.671 0.000 1.460 314 N HN 0.211 nan 8.380 nan 0.000 0.538 315 T N -2.772 111.694 114.554 -0.147 0.000 2.918 315 T HA -0.155 4.194 4.350 -0.002 0.000 0.271 315 T C 1.203 175.858 174.700 -0.074 0.000 1.104 315 T CA 1.034 63.073 62.100 -0.102 0.000 1.114 315 T CB 0.210 69.030 68.868 -0.080 0.000 0.855 315 T HN 0.107 nan 8.240 nan 0.000 0.518 316 D N 0.833 121.197 120.400 -0.060 0.000 2.183 316 D HA 0.076 4.715 4.640 -0.002 0.000 0.203 316 D C 1.003 177.302 176.300 -0.003 0.000 0.969 316 D CA 0.339 54.325 54.000 -0.024 0.000 0.842 316 D CB -0.005 40.793 40.800 -0.004 0.000 0.957 316 D HN 0.336 nan 8.370 nan 0.000 0.484 317 V N -0.106 119.809 119.914 0.002 0.000 3.336 317 V HA 0.382 4.501 4.120 -0.002 0.000 0.304 317 V C 1.417 177.479 176.094 -0.053 0.000 1.073 317 V CA 0.085 62.411 62.300 0.043 0.000 1.074 317 V CB 1.208 33.126 31.823 0.159 0.000 1.161 317 V HN 0.324 nan 8.190 nan 0.000 0.460 318 A N 0.761 123.504 122.820 -0.129 0.000 3.721 318 A HA -0.308 4.011 4.320 -0.002 0.000 0.270 318 A C 1.313 178.816 177.584 -0.136 0.000 1.036 318 A CA 2.152 54.100 52.037 -0.148 0.000 1.102 318 A CB -2.171 16.768 19.000 -0.101 0.000 1.100 318 A HN 0.961 nan 8.150 nan 0.000 0.887 319 N N -2.016 116.620 118.700 -0.106 0.000 2.516 319 N HA 0.196 4.935 4.740 -0.002 0.000 0.197 319 N C 1.384 176.842 175.510 -0.086 0.000 1.064 319 N CA 0.736 53.733 53.050 -0.088 0.000 0.866 319 N CB 0.083 38.535 38.487 -0.059 0.000 1.255 319 N HN 0.555 nan 8.380 nan 0.000 0.447 320 E N 0.414 120.575 120.200 -0.066 0.000 2.152 320 E HA 0.038 4.387 4.350 -0.002 0.000 0.192 320 E C 1.438 177.972 176.600 -0.109 0.000 0.983 320 E CA 0.769 57.153 56.400 -0.027 0.000 0.818 320 E CB 0.155 29.906 29.700 0.085 0.000 0.758 320 E HN 0.326 nan 8.360 nan 0.000 0.467 321 I N 0.569 120.987 120.570 -0.253 0.000 2.163 321 I HA -0.211 3.958 4.170 -0.002 0.000 0.240 321 I C 2.549 178.471 176.117 -0.326 0.000 1.081 321 I CA 1.073 62.143 61.300 -0.383 0.000 1.353 321 I CB -0.349 37.368 38.000 -0.473 0.000 1.054 321 I HN 0.176 nan 8.210 nan 0.000 0.407 322 E N 1.265 121.318 120.200 -0.243 0.000 2.086 322 E HA -0.338 4.011 4.350 -0.002 0.000 0.200 322 E C 2.090 178.566 176.600 -0.206 0.000 1.012 322 E CA 1.832 58.103 56.400 -0.214 0.000 0.812 322 E CB 0.052 29.658 29.700 -0.157 0.000 0.743 322 E HN 0.156 nan 8.360 nan 0.000 0.453 323 K N 1.204 121.510 120.400 -0.157 0.000 1.977 323 K HA -0.189 4.130 4.320 -0.002 0.000 0.218 323 K C 1.995 178.506 176.600 -0.149 0.000 1.051 323 K CA 2.020 58.239 56.287 -0.113 0.000 0.953 323 K CB -0.247 32.218 32.500 -0.058 0.000 0.727 323 K HN -0.033 nan 8.250 nan 0.000 0.445 324 K N -0.019 120.274 120.400 -0.179 0.000 2.034 324 K HA -0.191 4.128 4.320 -0.002 0.000 0.214 324 K C 2.191 178.443 176.600 -0.580 0.000 1.051 324 K CA 2.225 58.364 56.287 -0.246 0.000 0.931 324 K CB -0.418 31.952 32.500 -0.217 0.000 0.715 324 K HN 0.232 nan 8.250 nan 0.000 0.446 325 I N 1.129 121.230 120.570 -0.782 0.000 2.226 325 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 325 I C 2.857 178.793 176.117 -0.301 0.000 1.100 325 I CA 1.726 62.619 61.300 -0.680 0.000 1.374 325 I CB -0.595 37.081 38.000 -0.540 0.000 1.057 325 I HN 0.238 nan 8.210 nan 0.000 0.413 326 K N 0.851 121.117 120.400 -0.224 0.000 2.097 326 K HA -0.194 4.125 4.320 -0.002 0.000 0.206 326 K C 1.779 178.340 176.600 -0.065 0.000 1.049 326 K CA 1.637 57.849 56.287 -0.126 0.000 0.933 326 K CB -0.908 31.528 32.500 -0.108 0.000 0.717 326 K HN 0.504 nan 8.250 nan 0.000 0.442 327 E N -0.018 120.152 120.200 -0.050 0.000 2.001 327 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 327 E C 2.291 178.929 176.600 0.064 0.000 1.002 327 E CA 1.112 57.523 56.400 0.018 0.000 0.819 327 E CB -0.135 29.596 29.700 0.051 0.000 0.769 327 E HN 0.489 nan 8.360 nan 0.000 0.454 328 K N 0.494 120.975 120.400 0.135 0.000 2.097 328 K HA -0.264 4.055 4.320 -0.002 0.000 0.214 328 K C 2.085 178.774 176.600 0.149 0.000 1.052 328 K CA 1.583 58.000 56.287 0.216 0.000 0.932 328 K CB -0.091 32.674 32.500 0.441 0.000 0.716 328 K HN -0.029 nan 8.250 nan 0.000 0.455 329 L N -1.350 119.933 121.223 0.100 0.000 2.071 329 L HA 0.154 4.493 4.340 -0.002 0.000 0.201 329 L C 0.982 177.877 176.870 0.043 0.000 1.076 329 L CA 1.390 56.276 54.840 0.076 0.000 0.755 329 L CB -0.428 41.654 42.059 0.040 0.000 0.915 329 L HN 0.438 nan 8.230 nan 0.000 0.445 330 G N -2.253 106.557 108.800 0.016 0.000 3.101 330 G HA2 0.277 4.236 3.960 -0.002 0.000 0.672 330 G HA3 0.277 4.236 3.960 -0.002 0.000 0.672 330 G C -0.287 174.608 174.900 -0.008 0.000 1.331 330 G CA -0.161 44.944 45.100 0.008 0.000 0.925 330 G HN 0.317 nan 8.290 nan 0.000 0.596 331 I N 0.069 120.630 120.570 -0.015 0.000 3.718 331 I HA 0.871 5.040 4.170 -0.002 0.000 0.297 331 I C 1.493 177.599 176.117 -0.018 0.000 1.220 331 I CA 1.311 62.596 61.300 -0.024 0.000 1.381 331 I CB 0.482 38.460 38.000 -0.037 0.000 1.238 331 I HN 2.191 nan 8.210 nan 0.000 0.448 332 G N -0.466 108.327 108.800 -0.012 0.000 2.460 332 G HA2 0.713 4.672 3.960 -0.002 0.000 0.299 332 G HA3 0.713 4.672 3.960 -0.002 0.000 0.299 332 G C -0.182 174.716 174.900 -0.004 0.000 1.592 332 G CA 0.796 45.890 45.100 -0.010 0.000 1.008 332 G HN 1.124 nan 8.290 nan 0.000 0.513 333 A N 2.205 125.025 122.820 -0.000 0.000 1.976 333 A HA 1.006 5.325 4.320 -0.002 0.000 0.199 333 A C 1.609 179.195 177.584 0.003 0.000 2.152 333 A CA 1.288 53.327 52.037 0.003 0.000 1.086 333 A CB -0.867 18.137 19.000 0.007 0.000 1.181 333 A HN 2.502 nan 8.150 nan 0.000 0.642 334 V N 0.000 119.917 119.914 0.005 0.000 2.409 334 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 334 V CA 0.000 62.303 62.300 0.005 0.000 1.235 334 V CB 0.000 31.825 31.823 0.004 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556