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 1gyt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEFSVKSGSP EKQRSACIVV GVFEPRRLSP IAEQLDKISD GYISALLRRG DATA SEQUENCE ELEGKPGQTL LLHHVPNVLS ERILLIGCGK ERELDERQYK QVIQKTINTL DATA SEQUENCE NDTGSMEAVC FLTELHVKGR NNYWKVRQAV ETAKETLYSF DQLKTNKSEP DATA SEQUENCE RRPLRKMVFN VPTRRELTSG ERAIQHGLAI AAGIKAAKDL GNMPPNICNA DATA SEQUENCE AYLASQARQL ADSYSKNVIT RVIGEQQMKE LGMHSYLAVG QGSQNESLMS DATA SEQUENCE VIEYKGNASE DARPIVLVGK GLTFDSGGIS IKPSEGMDEM KYDMCGAAAV DATA SEQUENCE YGVMRMVAEL QLPINVIGVL AGCENMPGGR AYRPGDVLTT MSGQTVEVLN DATA SEQUENCE TDAEGRLVLC DVLTYVERFE PEAVIDVATL TGACVIALGH HITGLMANHN DATA SEQUENCE PLAHELIAAS EQSGDRAWRL PLGDEYQEQL ESNFADMANI GGRPGGAITA DATA SEQUENCE GCFLSRFTRK YNWAHLDIAG TAWRSGKAKG ATGRPVALLA QFLLNRAGFN DATA SEQUENCE GEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.088 176.300 -0.354 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.227 0.000 0.988 1 M CB 0.000 32.389 32.600 -0.353 0.000 1.302 2 E N 0.487 120.410 120.200 -0.461 0.000 2.227 2 E HA 0.826 5.176 4.350 0.000 0.000 0.268 2 E C -1.753 174.404 176.600 -0.738 0.000 0.990 2 E CA -0.592 55.588 56.400 -0.366 0.000 0.856 2 E CB 1.929 31.522 29.700 -0.179 0.000 1.159 2 E HN 0.425 nan 8.360 nan 0.000 0.401 3 F N 0.262 120.189 119.950 -0.038 0.000 2.588 3 F HA 0.533 5.060 4.527 0.000 0.000 0.314 3 F C 0.080 175.859 175.800 -0.035 0.000 1.069 3 F CA -0.647 57.314 58.000 -0.066 0.000 0.931 3 F CB 2.176 41.208 39.000 0.054 0.000 1.260 3 F HN 0.488 nan 8.300 nan 0.000 0.465 4 S N 0.222 115.993 115.700 0.118 0.000 2.615 4 S HA 0.899 5.369 4.470 0.000 0.000 0.269 4 S C -1.435 173.220 174.600 0.091 0.000 1.161 4 S CA -0.756 57.493 58.200 0.081 0.000 0.817 4 S CB 1.490 64.695 63.200 0.008 0.000 1.131 4 S HN 1.081 nan 8.310 nan 0.000 0.467 5 V N -1.496 118.462 119.914 0.073 0.000 2.960 5 V HA 0.937 5.057 4.120 0.000 0.000 0.315 5 V C -0.809 175.299 176.094 0.024 0.000 1.087 5 V CA -0.802 61.540 62.300 0.072 0.000 0.982 5 V CB 1.321 33.194 31.823 0.083 0.000 1.039 5 V HN 1.186 nan 8.190 nan 0.000 0.437 6 K N 0.444 120.850 120.400 0.010 0.000 2.607 6 K HA 0.643 4.963 4.320 0.000 0.000 0.287 6 K C -1.438 175.167 176.600 0.009 0.000 0.996 6 K CA -0.590 55.699 56.287 0.004 0.000 0.876 6 K CB 2.228 34.721 32.500 -0.013 0.000 1.496 6 K HN 0.807 nan 8.250 nan 0.000 0.415 7 S N 0.319 116.038 115.700 0.030 0.000 2.733 7 S HA 0.742 5.212 4.470 0.000 0.000 0.307 7 S C -0.869 173.780 174.600 0.080 0.000 1.127 7 S CA -0.359 57.876 58.200 0.057 0.000 1.097 7 S CB 0.804 64.037 63.200 0.055 0.000 1.003 7 S HN 0.742 nan 8.310 nan 0.000 0.477 8 G N 1.944 110.823 108.800 0.133 0.000 2.687 8 G HA2 0.637 4.597 3.960 0.000 0.000 0.291 8 G HA3 0.637 4.597 3.960 0.000 0.000 0.291 8 G C -0.906 174.158 174.900 0.273 0.000 1.420 8 G CA -0.559 44.638 45.100 0.162 0.000 0.796 8 G HN 0.890 nan 8.290 nan 0.000 0.485 9 S N -0.344 115.471 115.700 0.193 0.000 2.654 9 S HA 0.612 5.083 4.470 0.000 0.000 0.283 9 S C -1.956 172.689 174.600 0.074 0.000 1.180 9 S CA -1.197 57.074 58.200 0.119 0.000 1.021 9 S CB 2.612 65.834 63.200 0.036 0.000 1.018 9 S HN 0.203 nan 8.310 nan 0.000 0.532 10 P HA -0.154 nan 4.420 nan 0.000 0.216 10 P C 1.658 178.904 177.300 -0.091 0.000 1.153 10 P CA 1.238 64.126 63.100 -0.354 0.000 0.848 10 P CB -0.048 31.248 31.700 -0.672 0.000 0.787 11 E N 1.201 121.351 120.200 -0.083 0.000 2.160 11 E HA -0.220 4.130 4.350 0.000 0.000 0.195 11 E C 1.281 177.879 176.600 -0.004 0.000 0.991 11 E CA 1.461 57.838 56.400 -0.038 0.000 0.810 11 E CB -0.910 28.770 29.700 -0.034 0.000 0.742 11 E HN 0.324 nan 8.360 nan 0.000 0.466 12 K N 0.443 120.855 120.400 0.019 0.000 2.426 12 K HA 0.061 4.381 4.320 0.000 0.000 0.193 12 K C 0.573 177.201 176.600 0.045 0.000 1.028 12 K CA -0.009 56.297 56.287 0.031 0.000 1.047 12 K CB 0.237 32.761 32.500 0.039 0.000 0.821 12 K HN 0.090 nan 8.250 nan 0.000 0.513 13 Q N 1.199 121.041 119.800 0.070 0.000 2.364 13 Q HA 0.079 4.419 4.340 0.000 0.000 0.267 13 Q C -0.022 176.001 176.000 0.038 0.000 0.999 13 Q CA 0.582 56.432 55.803 0.079 0.000 0.886 13 Q CB 0.734 29.560 28.738 0.147 0.000 1.243 13 Q HN 0.106 nan 8.270 nan 0.000 0.415 14 R N 1.036 121.550 120.500 0.023 0.000 2.748 14 R HA 0.318 4.658 4.340 0.000 0.000 0.283 14 R C -0.346 175.951 176.300 -0.004 0.000 1.507 14 R CA -0.213 55.889 56.100 0.003 0.000 1.666 14 R CB 0.975 31.274 30.300 -0.001 0.000 1.237 14 R HN 0.416 nan 8.270 nan 0.000 0.633 15 S N -0.316 115.383 115.700 -0.002 0.000 2.664 15 S HA 0.525 4.996 4.470 0.000 0.000 0.304 15 S C 1.159 175.744 174.600 -0.025 0.000 1.099 15 S CA -0.253 57.939 58.200 -0.014 0.000 1.003 15 S CB 1.724 64.922 63.200 -0.004 0.000 1.092 15 S HN 0.512 nan 8.310 nan 0.000 0.525 16 A N 0.984 123.784 122.820 -0.033 0.000 2.070 16 A HA 0.199 4.519 4.320 0.000 0.000 0.220 16 A C 1.013 178.572 177.584 -0.042 0.000 1.159 16 A CA 0.916 52.932 52.037 -0.036 0.000 0.656 16 A CB -0.806 18.173 19.000 -0.034 0.000 0.800 16 A HN 0.988 nan 8.150 nan 0.000 0.453 17 C N -0.175 119.104 119.300 -0.035 0.000 3.094 17 C HA 0.526 4.987 4.460 0.000 0.000 0.414 17 C C -1.166 173.827 174.990 0.006 0.000 0.993 17 C CA -1.120 57.879 59.018 -0.032 0.000 1.217 17 C CB 0.219 27.933 27.740 -0.042 0.000 1.603 17 C HN 0.609 nan 8.230 nan 0.000 0.564 18 I N 3.857 124.449 120.570 0.036 0.000 2.412 18 I HA 0.845 5.015 4.170 0.000 0.000 0.296 18 I C -0.712 175.479 176.117 0.123 0.000 0.987 18 I CA -0.531 60.846 61.300 0.128 0.000 1.180 18 I CB 1.688 39.801 38.000 0.189 0.000 1.340 18 I HN 0.322 nan 8.210 nan 0.000 0.455 19 V N 6.813 126.835 119.914 0.181 0.000 2.370 19 V HA 0.551 4.671 4.120 0.000 0.000 0.283 19 V C 0.333 176.562 176.094 0.225 0.000 1.023 19 V CA -0.456 61.930 62.300 0.144 0.000 0.857 19 V CB 1.331 33.214 31.823 0.100 0.000 0.985 19 V HN 0.717 nan 8.190 nan 0.000 0.443 20 V N 2.189 122.173 119.914 0.117 0.000 3.126 20 V HA 1.060 5.180 4.120 0.000 0.000 0.314 20 V C 0.298 176.393 176.094 0.001 0.000 1.138 20 V CA -0.531 61.818 62.300 0.081 0.000 1.034 20 V CB 1.797 33.613 31.823 -0.012 0.000 1.075 20 V HN 0.849 nan 8.190 nan 0.000 0.442 21 G N -0.370 108.394 108.800 -0.060 0.000 2.461 21 G HA2 0.667 4.627 3.960 0.000 0.000 0.329 21 G HA3 0.667 4.627 3.960 0.000 0.000 0.329 21 G C -1.322 173.410 174.900 -0.280 0.000 1.170 21 G CA -0.873 44.101 45.100 -0.209 0.000 0.935 21 G HN 1.136 nan 8.290 nan 0.000 0.492 22 V N 0.613 120.307 119.914 -0.366 0.000 2.612 22 V HA 0.420 4.540 4.120 0.000 0.000 0.301 22 V C -1.097 174.804 176.094 -0.322 0.000 1.059 22 V CA -0.648 61.499 62.300 -0.254 0.000 0.886 22 V CB 1.313 33.078 31.823 -0.098 0.000 1.007 22 V HN 0.591 nan 8.190 nan 0.000 0.426 23 F N 1.579 121.548 119.950 0.030 0.000 2.403 23 F HA 0.492 5.019 4.527 0.000 0.000 0.326 23 F C 0.745 176.557 175.800 0.020 0.000 1.081 23 F CA -0.597 57.420 58.000 0.028 0.000 1.041 23 F CB 0.929 39.944 39.000 0.026 0.000 1.234 23 F HN 0.482 nan 8.300 nan 0.000 0.503 24 E N 3.316 123.656 120.200 0.233 0.000 2.283 24 E HA 0.243 4.593 4.350 0.000 0.000 0.278 24 E C -2.485 174.181 176.600 0.110 0.000 1.027 24 E CA -1.997 54.479 56.400 0.127 0.000 0.843 24 E CB 0.930 30.688 29.700 0.097 0.000 1.062 24 E HN 0.198 nan 8.360 nan 0.000 0.401 25 P HA 0.126 nan 4.420 nan 0.000 0.297 25 P C -0.979 176.354 177.300 0.056 0.000 1.319 25 P CA -0.370 62.762 63.100 0.055 0.000 0.810 25 P CB 0.734 32.456 31.700 0.036 0.000 0.947 26 R N 1.704 122.233 120.500 0.048 0.000 3.363 26 R HA -0.222 4.119 4.340 0.000 0.000 0.239 26 R C -0.271 176.060 176.300 0.051 0.000 0.966 26 R CA 0.723 56.845 56.100 0.037 0.000 0.651 26 R CB -1.639 28.673 30.300 0.020 0.000 1.041 26 R HN 0.410 nan 8.270 nan 0.000 0.478 27 R N 1.493 122.047 120.500 0.090 0.000 2.204 27 R HA 0.189 4.529 4.340 0.000 0.000 0.341 27 R C -0.323 176.063 176.300 0.143 0.000 1.035 27 R CA -0.964 55.206 56.100 0.117 0.000 0.887 27 R CB 0.661 31.049 30.300 0.147 0.000 1.114 27 R HN 0.239 nan 8.270 nan 0.000 0.473 28 L N 3.570 124.847 121.223 0.089 0.000 2.534 28 L HA -0.016 4.324 4.340 0.000 0.000 0.271 28 L C 0.337 177.279 176.870 0.121 0.000 1.178 28 L CA 0.936 55.817 54.840 0.068 0.000 0.907 28 L CB 0.792 42.874 42.059 0.039 0.000 1.164 28 L HN 0.555 nan 8.230 nan 0.000 0.482 29 S N 6.241 122.000 115.700 0.099 0.000 2.558 29 S HA 0.093 4.563 4.470 0.000 0.000 0.293 29 S C -1.377 173.304 174.600 0.134 0.000 1.292 29 S CA -0.613 57.697 58.200 0.183 0.000 1.063 29 S CB 0.592 63.808 63.200 0.027 0.000 0.831 29 S HN 0.667 nan 8.310 nan 0.000 0.499 30 P HA -0.160 nan 4.420 nan 0.000 0.216 30 P C 1.121 178.449 177.300 0.046 0.000 1.154 30 P CA 1.545 64.701 63.100 0.092 0.000 0.865 30 P CB -0.023 31.736 31.700 0.100 0.000 0.789 31 I N -1.836 118.760 120.570 0.043 0.000 2.676 31 I HA -0.170 4.001 4.170 0.000 0.000 0.259 31 I C 2.186 178.237 176.117 -0.110 0.000 1.194 31 I CA 0.965 62.241 61.300 -0.040 0.000 1.473 31 I CB -0.655 37.323 38.000 -0.037 0.000 1.096 31 I HN -0.056 nan 8.210 nan 0.000 0.443 32 A N 1.796 124.582 122.820 -0.056 0.000 1.831 32 A HA -0.182 4.138 4.320 0.000 0.000 0.213 32 A C 2.161 179.722 177.584 -0.040 0.000 1.223 32 A CA 1.314 53.313 52.037 -0.064 0.000 0.604 32 A CB -0.826 18.156 19.000 -0.030 0.000 0.878 32 A HN 0.519 nan 8.150 nan 0.000 0.450 33 E N -0.069 120.127 120.200 -0.006 0.000 2.324 33 E HA -0.376 3.974 4.350 0.000 0.000 0.205 33 E C 1.885 178.480 176.600 -0.009 0.000 1.031 33 E CA 1.610 58.011 56.400 0.003 0.000 0.836 33 E CB -0.492 29.218 29.700 0.017 0.000 0.742 33 E HN 0.787 nan 8.360 nan 0.000 0.491 34 Q N 0.088 119.871 119.800 -0.028 0.000 2.046 34 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 34 Q C 2.151 178.128 176.000 -0.039 0.000 0.975 34 Q CA 1.159 56.941 55.803 -0.035 0.000 0.836 34 Q CB -0.013 28.689 28.738 -0.060 0.000 0.896 34 Q HN 0.305 nan 8.270 nan 0.000 0.428 35 L N 0.623 121.811 121.223 -0.058 0.000 2.156 35 L HA -0.115 4.225 4.340 0.000 0.000 0.208 35 L C 1.581 178.443 176.870 -0.014 0.000 1.095 35 L CA 1.739 56.547 54.840 -0.053 0.000 0.770 35 L CB -0.331 41.675 42.059 -0.088 0.000 0.914 35 L HN 0.169 nan 8.230 nan 0.000 0.439 36 D N -0.244 120.157 120.400 0.001 0.000 2.084 36 D HA -0.196 4.444 4.640 0.000 0.000 0.196 36 D C 1.913 178.233 176.300 0.032 0.000 0.985 36 D CA 1.325 55.344 54.000 0.032 0.000 0.826 36 D CB 0.044 40.861 40.800 0.028 0.000 0.978 36 D HN 0.245 nan 8.370 nan 0.000 0.456 37 K N -0.151 120.259 120.400 0.016 0.000 2.589 37 K HA -0.068 4.253 4.320 0.000 0.000 0.195 37 K C 1.354 177.960 176.600 0.010 0.000 1.040 37 K CA 0.234 56.529 56.287 0.014 0.000 0.950 37 K CB 0.298 32.803 32.500 0.007 0.000 0.781 37 K HN 0.323 nan 8.250 nan 0.000 0.486 38 I N -0.039 120.533 120.570 0.004 0.000 2.810 38 I HA -0.114 4.056 4.170 0.000 0.000 0.262 38 I C 2.095 178.209 176.117 -0.005 0.000 1.131 38 I CA 1.093 62.390 61.300 -0.005 0.000 1.453 38 I CB -0.675 37.315 38.000 -0.017 0.000 1.161 38 I HN 0.043 nan 8.210 nan 0.000 0.444 39 S N -0.576 115.126 115.700 0.003 0.000 2.593 39 S HA 0.010 4.480 4.470 0.000 0.000 0.217 39 S C 0.032 174.669 174.600 0.061 0.000 0.966 39 S CA -0.247 57.951 58.200 -0.003 0.000 0.914 39 S CB -0.600 62.596 63.200 -0.007 0.000 0.776 39 S HN 0.401 nan 8.310 nan 0.000 0.523 40 D N 1.281 121.713 120.400 0.054 0.000 3.763 40 D HA 0.020 4.660 4.640 0.000 0.000 0.232 40 D C 0.934 177.289 176.300 0.091 0.000 1.108 40 D CA 0.947 54.983 54.000 0.060 0.000 1.117 40 D CB -1.345 39.484 40.800 0.048 0.000 0.846 40 D HN 0.628 nan 8.370 nan 0.000 0.405 41 G N 1.187 110.032 108.800 0.075 0.000 2.219 41 G HA2 -0.472 3.488 3.960 0.000 0.000 0.271 41 G HA3 -0.472 3.488 3.960 0.000 0.000 0.271 41 G C 0.809 175.762 174.900 0.089 0.000 0.991 41 G CA 1.007 46.147 45.100 0.066 0.000 0.685 41 G HN 0.701 nan 8.290 nan 0.000 0.531 42 Y N 0.386 120.689 120.300 0.005 0.000 2.384 42 Y HA 0.030 4.580 4.550 0.000 0.000 0.289 42 Y C 2.426 178.330 175.900 0.007 0.000 1.152 42 Y CA 2.105 60.210 58.100 0.008 0.000 1.258 42 Y CB -0.048 38.419 38.460 0.011 0.000 0.979 42 Y HN 0.444 nan 8.280 nan 0.000 0.549 43 I N -1.283 119.338 120.570 0.086 0.000 2.729 43 I HA -0.173 3.997 4.170 0.000 0.000 0.256 43 I C 2.475 178.574 176.117 -0.030 0.000 1.115 43 I CA 0.979 62.290 61.300 0.018 0.000 1.446 43 I CB -0.491 37.552 38.000 0.071 0.000 1.176 43 I HN 0.173 nan 8.210 nan 0.000 0.446 44 S N 1.760 117.457 115.700 -0.004 0.000 2.419 44 S HA -0.118 4.353 4.470 0.000 0.000 0.233 44 S C 2.175 176.756 174.600 -0.032 0.000 1.016 44 S CA 0.893 59.087 58.200 -0.009 0.000 0.974 44 S CB -0.536 62.668 63.200 0.007 0.000 0.786 44 S HN 0.384 nan 8.310 nan 0.000 0.492 45 A N 2.365 125.152 122.820 -0.055 0.000 1.877 45 A HA 0.109 4.429 4.320 0.000 0.000 0.216 45 A C 2.318 179.841 177.584 -0.102 0.000 1.186 45 A CA 1.477 53.468 52.037 -0.076 0.000 0.620 45 A CB -0.931 18.009 19.000 -0.100 0.000 0.822 45 A HN 0.527 nan 8.150 nan 0.000 0.443 46 L N -0.550 120.579 121.223 -0.157 0.000 2.083 46 L HA -0.150 4.190 4.340 0.000 0.000 0.209 46 L C 2.383 179.207 176.870 -0.076 0.000 1.083 46 L CA 0.845 55.599 54.840 -0.144 0.000 0.752 46 L CB -0.447 41.497 42.059 -0.192 0.000 0.899 46 L HN 0.376 nan 8.230 nan 0.000 0.433 47 L N -0.816 120.374 121.223 -0.055 0.000 2.291 47 L HA -0.129 4.212 4.340 0.000 0.000 0.214 47 L C 2.661 179.518 176.870 -0.022 0.000 1.120 47 L CA 0.785 55.608 54.840 -0.028 0.000 0.799 47 L CB -0.403 41.648 42.059 -0.013 0.000 0.925 47 L HN 0.258 nan 8.230 nan 0.000 0.446 48 R N -0.155 120.328 120.500 -0.028 0.000 2.093 48 R HA -0.023 4.317 4.340 0.000 0.000 0.224 48 R C 2.139 178.426 176.300 -0.022 0.000 1.101 48 R CA 0.550 56.638 56.100 -0.020 0.000 0.979 48 R CB -0.095 30.193 30.300 -0.020 0.000 0.877 48 R HN 0.306 nan 8.270 nan 0.000 0.441 49 R N 0.037 120.517 120.500 -0.033 0.000 2.285 49 R HA -0.020 4.320 4.340 0.000 0.000 0.213 49 R C 0.718 177.006 176.300 -0.021 0.000 1.068 49 R CA 0.782 56.865 56.100 -0.029 0.000 1.004 49 R CB 0.131 30.407 30.300 -0.040 0.000 0.873 49 R HN 0.419 nan 8.270 nan 0.000 0.467 50 G N 1.357 110.145 108.800 -0.019 0.000 2.165 50 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 50 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 50 G C 0.263 175.156 174.900 -0.012 0.000 1.035 50 G CA -0.122 44.971 45.100 -0.011 0.000 0.744 50 G HN 0.253 nan 8.290 nan 0.000 0.501 51 E N -1.148 119.041 120.200 -0.019 0.000 2.502 51 E HA 0.218 4.569 4.350 0.000 0.000 0.194 51 E C 0.723 177.317 176.600 -0.010 0.000 1.062 51 E CA 0.400 56.791 56.400 -0.016 0.000 0.867 51 E CB 0.428 30.111 29.700 -0.027 0.000 0.888 51 E HN 0.725 nan 8.360 nan 0.000 0.510 52 L N 0.759 121.978 121.223 -0.008 0.000 2.847 52 L HA 0.109 4.449 4.340 0.000 0.000 0.243 52 L C 0.346 177.217 176.870 0.002 0.000 0.978 52 L CA 0.061 54.898 54.840 -0.004 0.000 1.030 52 L CB 1.224 43.278 42.059 -0.009 0.000 1.351 52 L HN -0.342 nan 8.230 nan 0.000 0.512 53 E N 2.442 122.646 120.200 0.007 0.000 2.333 53 E HA 0.085 4.435 4.350 0.000 0.000 0.198 53 E C 1.514 178.128 176.600 0.024 0.000 1.007 53 E CA 1.123 57.532 56.400 0.015 0.000 0.845 53 E CB 0.149 29.858 29.700 0.016 0.000 0.766 53 E HN 0.936 nan 8.360 nan 0.000 0.507 54 G N 1.216 110.024 108.800 0.014 0.000 2.141 54 G HA2 -0.288 3.673 3.960 0.000 0.000 0.242 54 G HA3 -0.288 3.673 3.960 0.000 0.000 0.242 54 G C 0.154 175.068 174.900 0.024 0.000 0.982 54 G CA 0.254 45.361 45.100 0.011 0.000 0.662 54 G HN 0.216 nan 8.290 nan 0.000 0.527 55 K N 0.810 121.224 120.400 0.023 0.000 2.237 55 K HA 0.353 4.673 4.320 0.000 0.000 0.270 55 K C -2.334 174.278 176.600 0.020 0.000 1.015 55 K CA -1.674 54.630 56.287 0.028 0.000 0.949 55 K CB 0.683 33.197 32.500 0.023 0.000 0.976 55 K HN -0.009 nan 8.250 nan 0.000 0.472 56 P HA -0.099 nan 4.420 nan 0.000 0.260 56 P C 0.448 177.755 177.300 0.012 0.000 1.185 56 P CA 1.048 64.161 63.100 0.021 0.000 0.763 56 P CB 0.422 32.140 31.700 0.030 0.000 0.776 57 G N 2.033 110.836 108.800 0.005 0.000 2.238 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 57 G C 0.060 174.962 174.900 0.004 0.000 0.996 57 G CA -0.467 44.636 45.100 0.005 0.000 0.632 57 G HN 0.540 nan 8.290 nan 0.000 0.503 58 Q N 1.039 120.840 119.800 0.003 0.000 2.259 58 Q HA 0.591 4.931 4.340 0.000 0.000 0.246 58 Q C 0.358 176.356 176.000 -0.002 0.000 0.920 58 Q CA 0.549 56.353 55.803 0.002 0.000 0.895 58 Q CB 1.599 30.338 28.738 0.003 0.000 1.220 58 Q HN 0.595 nan 8.270 nan 0.000 0.439 59 T N -1.249 113.306 114.554 0.001 0.000 2.816 59 T HA 0.681 5.031 4.350 0.000 0.000 0.299 59 T C -1.627 173.075 174.700 0.004 0.000 1.230 59 T CA -0.882 61.218 62.100 -0.000 0.000 1.007 59 T CB 1.367 70.237 68.868 0.003 0.000 1.289 59 T HN 0.335 nan 8.240 nan 0.000 0.508 60 L N 1.483 122.707 121.223 0.003 0.000 2.580 60 L HA 0.717 5.058 4.340 0.000 0.000 0.266 60 L C -1.921 174.952 176.870 0.005 0.000 0.955 60 L CA -0.821 54.024 54.840 0.008 0.000 0.886 60 L CB 1.608 43.669 42.059 0.003 0.000 1.263 60 L HN 0.887 nan 8.230 nan 0.000 0.406 61 L N 5.755 126.986 121.223 0.014 0.000 2.264 61 L HA 0.639 4.979 4.340 0.000 0.000 0.289 61 L C -1.359 175.503 176.870 -0.013 0.000 1.044 61 L CA 0.013 54.839 54.840 -0.023 0.000 0.807 61 L CB 1.029 43.088 42.059 -0.001 0.000 1.192 61 L HN 0.599 nan 8.230 nan 0.000 0.425 62 L N 5.440 126.622 121.223 -0.069 0.000 2.322 62 L HA 0.496 4.836 4.340 0.000 0.000 0.281 62 L C -0.757 176.041 176.870 -0.120 0.000 1.014 62 L CA -0.722 54.130 54.840 0.020 0.000 0.815 62 L CB 1.491 43.618 42.059 0.112 0.000 1.247 62 L HN 0.644 nan 8.230 nan 0.000 0.421 63 H N 0.242 119.391 119.070 0.133 0.000 2.595 63 H HA 0.367 4.923 4.556 0.000 0.000 0.346 63 H C -0.518 174.916 175.328 0.177 0.000 1.181 63 H CA -0.661 55.461 56.048 0.123 0.000 1.242 63 H CB 0.845 30.752 29.762 0.241 0.000 1.652 63 H HN 0.518 nan 8.280 nan 0.000 0.548 64 H N -1.381 117.748 119.070 0.098 0.000 2.445 64 H HA -0.140 4.417 4.556 0.000 0.000 0.322 64 H C -0.657 174.594 175.328 -0.129 0.000 1.053 64 H CA 0.189 56.234 56.048 -0.005 0.000 1.109 64 H CB -1.985 27.782 29.762 0.009 0.000 1.546 64 H HN 0.123 nan 8.280 nan 0.000 0.397 65 V N 1.389 121.248 119.914 -0.092 0.000 2.521 65 V HA 0.104 4.224 4.120 0.000 0.000 0.286 65 V C -1.455 174.453 176.094 -0.310 0.000 1.034 65 V CA -1.420 60.681 62.300 -0.332 0.000 1.045 65 V CB 0.889 32.625 31.823 -0.145 0.000 0.974 65 V HN 0.228 nan 8.190 nan 0.000 0.480 66 P HA -0.018 nan 4.420 nan 0.000 0.257 66 P C 0.396 177.613 177.300 -0.139 0.000 1.162 66 P CA 0.666 63.619 63.100 -0.244 0.000 0.762 66 P CB 0.027 31.572 31.700 -0.258 0.000 0.753 67 N N -0.388 118.261 118.700 -0.085 0.000 2.800 67 N HA -0.135 4.605 4.740 0.000 0.000 0.250 67 N C -0.682 174.798 175.510 -0.049 0.000 1.078 67 N CA 0.643 53.661 53.050 -0.053 0.000 0.804 67 N CB -1.705 36.758 38.487 -0.040 0.000 1.135 67 N HN 0.182 nan 8.380 nan 0.000 0.565 68 V N 1.800 121.678 119.914 -0.061 0.000 2.370 68 V HA 0.232 4.352 4.120 0.000 0.000 0.283 68 V C 1.904 177.972 176.094 -0.044 0.000 1.023 68 V CA -0.593 61.676 62.300 -0.051 0.000 0.857 68 V CB 1.721 33.509 31.823 -0.058 0.000 0.985 68 V HN 0.129 nan 8.190 nan 0.000 0.443 69 L N 2.441 123.645 121.223 -0.030 0.000 2.353 69 L HA -0.031 4.309 4.340 0.000 0.000 0.220 69 L C 1.068 177.921 176.870 -0.029 0.000 1.133 69 L CA 0.966 55.791 54.840 -0.025 0.000 0.798 69 L CB -0.111 41.941 42.059 -0.011 0.000 0.922 69 L HN 0.578 nan 8.230 nan 0.000 0.445 70 S N -0.609 115.072 115.700 -0.032 0.000 2.508 70 S HA 0.121 4.591 4.470 0.000 0.000 0.284 70 S C 1.016 175.576 174.600 -0.067 0.000 1.192 70 S CA -0.698 57.480 58.200 -0.036 0.000 1.070 70 S CB 1.667 64.858 63.200 -0.014 0.000 1.004 70 S HN 0.267 nan 8.310 nan 0.000 0.493 71 E N 3.164 123.315 120.200 -0.081 0.000 2.051 71 E HA -0.103 4.247 4.350 0.000 0.000 0.192 71 E C 0.034 176.548 176.600 -0.143 0.000 0.991 71 E CA 0.852 57.177 56.400 -0.125 0.000 0.799 71 E CB 0.044 29.679 29.700 -0.108 0.000 0.748 71 E HN 0.433 nan 8.360 nan 0.000 0.449 72 R N 0.664 121.083 120.500 -0.135 0.000 2.589 72 R HA 0.578 4.918 4.340 0.000 0.000 0.293 72 R C -0.565 175.658 176.300 -0.128 0.000 0.963 72 R CA -0.547 55.423 56.100 -0.217 0.000 0.905 72 R CB 1.978 32.137 30.300 -0.235 0.000 1.144 72 R HN 0.040 nan 8.270 nan 0.000 0.459 73 I N 3.873 124.369 120.570 -0.124 0.000 2.411 73 I HA 0.179 4.350 4.170 0.000 0.000 0.284 73 I C -1.037 175.051 176.117 -0.049 0.000 1.012 73 I CA -0.982 60.286 61.300 -0.053 0.000 1.119 73 I CB 1.742 39.730 38.000 -0.021 0.000 1.261 73 I HN 0.274 nan 8.210 nan 0.000 0.448 74 L N 8.196 129.403 121.223 -0.026 0.000 2.255 74 L HA 0.442 4.782 4.340 0.000 0.000 0.289 74 L C -0.752 176.118 176.870 0.000 0.000 1.046 74 L CA -0.145 54.684 54.840 -0.017 0.000 0.816 74 L CB 0.600 42.653 42.059 -0.011 0.000 1.197 74 L HN 0.363 nan 8.230 nan 0.000 0.427 75 L N 6.762 127.981 121.223 -0.007 0.000 2.312 75 L HA 0.462 4.803 4.340 0.000 0.000 0.281 75 L C -0.153 176.704 176.870 -0.021 0.000 1.070 75 L CA -0.221 54.610 54.840 -0.015 0.000 0.805 75 L CB 1.357 43.405 42.059 -0.017 0.000 1.174 75 L HN 0.602 nan 8.230 nan 0.000 0.434 76 I N 1.467 122.014 120.570 -0.039 0.000 2.498 76 I HA 0.336 4.507 4.170 0.000 0.000 0.290 76 I C 0.696 176.768 176.117 -0.075 0.000 1.032 76 I CA -0.584 60.691 61.300 -0.042 0.000 1.073 76 I CB 2.182 40.166 38.000 -0.025 0.000 1.251 76 I HN 0.634 nan 8.210 nan 0.000 0.426 77 G N 4.007 112.777 108.800 -0.050 0.000 2.343 77 G HA2 0.191 4.151 3.960 0.000 0.000 0.254 77 G HA3 0.191 4.151 3.960 0.000 0.000 0.254 77 G C 0.296 175.163 174.900 -0.054 0.000 1.277 77 G CA -0.203 44.867 45.100 -0.050 0.000 0.909 77 G HN 0.854 nan 8.290 nan 0.000 0.502 78 C N 2.403 121.648 119.300 -0.092 0.000 3.243 78 C HA 0.608 5.068 4.460 0.000 0.000 0.286 78 C C 1.806 176.871 174.990 0.124 0.000 1.373 78 C CA 0.137 59.134 59.018 -0.034 0.000 1.749 78 C CB -1.295 26.313 27.740 -0.220 0.000 2.313 78 C HN 1.377 nan 8.230 nan 0.000 0.644 79 G N 2.108 110.982 108.800 0.123 0.000 2.531 79 G HA2 -0.220 3.740 3.960 0.000 0.000 0.274 79 G HA3 -0.220 3.740 3.960 0.000 0.000 0.274 79 G C -0.528 174.535 174.900 0.271 0.000 1.159 79 G CA -0.192 45.003 45.100 0.159 0.000 0.969 79 G HN 0.499 nan 8.290 nan 0.000 0.554 80 K N 1.025 121.558 120.400 0.221 0.000 2.339 80 K HA 0.461 4.782 4.320 0.000 0.000 0.264 80 K C 0.937 177.552 176.600 0.025 0.000 0.986 80 K CA -0.404 55.969 56.287 0.144 0.000 0.866 80 K CB 2.155 34.684 32.500 0.049 0.000 1.103 80 K HN 0.564 nan 8.250 nan 0.000 0.441 81 E N 1.991 121.967 120.200 -0.372 0.000 2.831 81 E HA -0.394 3.956 4.350 0.000 0.000 0.227 81 E C 1.245 177.695 176.600 -0.250 0.000 0.895 81 E CA 2.219 58.120 56.400 -0.832 0.000 1.313 81 E CB -0.099 29.068 29.700 -0.887 0.000 1.338 81 E HN 0.536 nan 8.360 nan 0.000 0.485 82 R N 0.496 120.861 120.500 -0.225 0.000 2.189 82 R HA -0.010 4.330 4.340 0.000 0.000 0.203 82 R C 1.496 177.813 176.300 0.028 0.000 1.012 82 R CA 0.674 56.676 56.100 -0.164 0.000 1.015 82 R CB -0.021 30.014 30.300 -0.441 0.000 0.938 82 R HN 0.411 nan 8.270 nan 0.000 0.472 83 E N 1.673 121.872 120.200 -0.002 0.000 2.651 83 E HA -0.020 4.330 4.350 0.000 0.000 0.236 83 E C -0.577 176.071 176.600 0.080 0.000 1.422 83 E CA 0.037 56.459 56.400 0.037 0.000 1.534 83 E CB -0.159 29.547 29.700 0.010 0.000 1.381 83 E HN 0.014 nan 8.360 nan 0.000 0.435 84 L N 2.631 123.928 121.223 0.123 0.000 2.276 84 L HA 0.240 4.580 4.340 0.000 0.000 0.286 84 L C -0.805 176.127 176.870 0.104 0.000 1.024 84 L CA -0.689 54.235 54.840 0.140 0.000 0.826 84 L CB 1.034 43.214 42.059 0.202 0.000 1.211 84 L HN 0.174 nan 8.230 nan 0.000 0.422 85 D N 1.893 122.342 120.400 0.082 0.000 2.348 85 D HA 0.127 4.768 4.640 0.000 0.000 0.249 85 D C 0.887 177.234 176.300 0.079 0.000 1.110 85 D CA -0.217 53.814 54.000 0.052 0.000 0.967 85 D CB 0.592 41.410 40.800 0.030 0.000 1.139 85 D HN 0.662 nan 8.370 nan 0.000 0.466 86 E N 0.401 120.631 120.200 0.050 0.000 2.160 86 E HA -0.335 4.016 4.350 0.000 0.000 0.195 86 E C 1.809 178.493 176.600 0.139 0.000 0.991 86 E CA 0.696 57.161 56.400 0.109 0.000 0.810 86 E CB -0.189 29.537 29.700 0.043 0.000 0.742 86 E HN 0.498 nan 8.360 nan 0.000 0.466 87 R N 1.193 121.734 120.500 0.068 0.000 2.080 87 R HA -0.192 4.148 4.340 0.000 0.000 0.236 87 R C 2.432 178.764 176.300 0.054 0.000 1.137 87 R CA 2.347 58.472 56.100 0.041 0.000 0.943 87 R CB -0.082 30.221 30.300 0.006 0.000 0.846 87 R HN 0.288 nan 8.270 nan 0.000 0.431 88 Q N -1.185 118.658 119.800 0.073 0.000 2.167 88 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 88 Q C 1.806 177.867 176.000 0.102 0.000 0.970 88 Q CA 1.440 57.287 55.803 0.073 0.000 0.855 88 Q CB -0.313 28.475 28.738 0.083 0.000 0.911 88 Q HN 0.434 nan 8.270 nan 0.000 0.438 89 Y N 2.234 122.548 120.300 0.024 0.000 2.114 89 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 89 Y C 1.739 177.647 175.900 0.013 0.000 1.143 89 Y CA 1.624 59.739 58.100 0.025 0.000 1.135 89 Y CB 0.006 38.478 38.460 0.020 0.000 0.980 89 Y HN -0.136 nan 8.280 nan 0.000 0.499 90 K N -0.062 120.274 120.400 -0.108 0.000 2.147 90 K HA -0.222 4.098 4.320 0.000 0.000 0.205 90 K C 2.088 178.598 176.600 -0.151 0.000 1.049 90 K CA 1.843 58.012 56.287 -0.197 0.000 0.936 90 K CB -0.224 32.246 32.500 -0.051 0.000 0.722 90 K HN 0.543 nan 8.250 nan 0.000 0.446 91 Q N 0.326 120.080 119.800 -0.077 0.000 2.119 91 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 91 Q C 2.180 178.143 176.000 -0.062 0.000 0.972 91 Q CA 1.200 56.974 55.803 -0.049 0.000 0.847 91 Q CB -0.080 28.648 28.738 -0.016 0.000 0.903 91 Q HN 0.101 nan 8.270 nan 0.000 0.433 92 V N 1.129 120.994 119.914 -0.083 0.000 2.407 92 V HA -0.244 3.876 4.120 0.000 0.000 0.248 92 V C 2.082 178.115 176.094 -0.101 0.000 1.055 92 V CA 1.487 63.743 62.300 -0.073 0.000 1.049 92 V CB -0.373 31.421 31.823 -0.048 0.000 0.662 92 V HN 0.357 nan 8.190 nan 0.000 0.455 93 I N -0.454 119.995 120.570 -0.201 0.000 2.353 93 I HA -0.240 3.931 4.170 0.000 0.000 0.248 93 I C 2.603 178.690 176.117 -0.050 0.000 1.119 93 I CA 1.489 62.697 61.300 -0.154 0.000 1.417 93 I CB -0.332 37.490 38.000 -0.297 0.000 1.078 93 I HN 0.395 nan 8.210 nan 0.000 0.421 94 Q N 1.427 121.194 119.800 -0.056 0.000 2.050 94 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 94 Q C 2.184 178.187 176.000 0.005 0.000 0.980 94 Q CA 1.779 57.577 55.803 -0.010 0.000 0.840 94 Q CB 0.043 28.773 28.738 -0.014 0.000 0.898 94 Q HN 0.128 nan 8.270 nan 0.000 0.424 95 K N 0.129 120.525 120.400 -0.007 0.000 2.044 95 K HA -0.134 4.187 4.320 0.000 0.000 0.210 95 K C 1.927 178.533 176.600 0.010 0.000 1.049 95 K CA 2.384 58.673 56.287 0.002 0.000 0.927 95 K CB -0.777 31.720 32.500 -0.005 0.000 0.713 95 K HN 0.268 nan 8.250 nan 0.000 0.443 96 T N 1.667 116.226 114.554 0.009 0.000 2.684 96 T HA -0.133 4.217 4.350 0.000 0.000 0.267 96 T C 1.734 176.452 174.700 0.031 0.000 1.036 96 T CA 1.560 63.674 62.100 0.022 0.000 1.148 96 T CB -0.197 68.693 68.868 0.036 0.000 0.863 96 T HN 0.084 nan 8.240 nan 0.000 0.436 97 I N 2.010 122.606 120.570 0.044 0.000 2.179 97 I HA -0.134 4.036 4.170 0.000 0.000 0.242 97 I C 2.278 178.416 176.117 0.035 0.000 1.088 97 I CA 1.262 62.593 61.300 0.051 0.000 1.357 97 I CB -1.186 36.864 38.000 0.083 0.000 1.051 97 I HN 0.265 nan 8.210 nan 0.000 0.409 98 N N 0.719 119.439 118.700 0.033 0.000 2.084 98 N HA -0.137 4.603 4.740 0.000 0.000 0.190 98 N C 1.840 177.363 175.510 0.022 0.000 1.030 98 N CA 1.863 54.930 53.050 0.028 0.000 0.849 98 N CB -0.574 37.929 38.487 0.027 0.000 1.012 98 N HN 0.339 nan 8.380 nan 0.000 0.423 99 T N 2.309 116.875 114.554 0.019 0.000 2.708 99 T HA -0.024 4.326 4.350 0.000 0.000 0.266 99 T C 2.183 176.892 174.700 0.016 0.000 1.037 99 T CA 0.626 62.736 62.100 0.017 0.000 1.146 99 T CB -0.334 68.542 68.868 0.015 0.000 0.865 99 T HN 0.137 nan 8.240 nan 0.000 0.435 100 L N 1.225 122.455 121.223 0.012 0.000 2.127 100 L HA -0.117 4.223 4.340 0.000 0.000 0.211 100 L C 2.238 179.110 176.870 0.004 0.000 1.089 100 L CA 0.921 55.763 54.840 0.003 0.000 0.757 100 L CB -0.468 41.588 42.059 -0.005 0.000 0.899 100 L HN 0.222 nan 8.230 nan 0.000 0.434 101 N N -0.380 118.325 118.700 0.008 0.000 2.521 101 N HA -0.102 4.639 4.740 0.000 0.000 0.188 101 N C 0.699 176.216 175.510 0.011 0.000 1.146 101 N CA 0.691 53.745 53.050 0.006 0.000 0.893 101 N CB -0.027 38.465 38.487 0.009 0.000 0.975 101 N HN 0.323 nan 8.380 nan 0.000 0.451 102 D N -0.736 119.674 120.400 0.017 0.000 2.349 102 D HA 0.006 4.647 4.640 0.000 0.000 0.214 102 D C 1.114 177.431 176.300 0.029 0.000 1.063 102 D CA 0.318 54.331 54.000 0.022 0.000 0.847 102 D CB 0.479 41.293 40.800 0.025 0.000 0.933 102 D HN 0.287 nan 8.370 nan 0.000 0.513 103 T N -3.690 110.882 114.554 0.029 0.000 2.876 103 T HA 0.533 4.883 4.350 0.000 0.000 0.277 103 T C 1.339 176.057 174.700 0.030 0.000 0.997 103 T CA -0.419 61.708 62.100 0.045 0.000 0.966 103 T CB 1.647 70.545 68.868 0.049 0.000 1.312 103 T HN -0.124 nan 8.240 nan 0.000 0.598 104 G N 0.045 108.868 108.800 0.039 0.000 3.088 104 G HA2 0.238 4.198 3.960 0.000 0.000 0.217 104 G HA3 0.238 4.198 3.960 0.000 0.000 0.217 104 G C 0.367 175.270 174.900 0.005 0.000 1.159 104 G CA -0.405 44.707 45.100 0.020 0.000 0.760 104 G HN 0.734 nan 8.290 nan 0.000 0.550 105 S N 0.909 116.611 115.700 0.003 0.000 2.737 105 S HA 0.004 4.474 4.470 0.000 0.000 0.315 105 S C 1.300 175.881 174.600 -0.032 0.000 1.236 105 S CA 0.274 58.463 58.200 -0.018 0.000 1.093 105 S CB 0.704 63.888 63.200 -0.025 0.000 0.832 105 S HN 0.286 nan 8.310 nan 0.000 0.507 106 M N 1.642 121.219 119.600 -0.039 0.000 2.510 106 M HA 0.066 4.546 4.480 0.000 0.000 0.256 106 M C 0.255 176.510 176.300 -0.075 0.000 1.132 106 M CA 0.535 55.804 55.300 -0.051 0.000 1.105 106 M CB 0.152 32.726 32.600 -0.043 0.000 1.375 106 M HN 0.703 nan 8.290 nan 0.000 0.477 107 E N -1.051 119.102 120.200 -0.078 0.000 2.423 107 E HA 0.820 5.170 4.350 0.000 0.000 0.280 107 E C -1.446 175.098 176.600 -0.094 0.000 1.030 107 E CA -1.075 55.262 56.400 -0.105 0.000 0.812 107 E CB 1.173 30.812 29.700 -0.102 0.000 1.313 107 E HN 0.021 nan 8.360 nan 0.000 0.456 108 A N 0.127 122.875 122.820 -0.119 0.000 2.610 108 A HA 0.720 5.040 4.320 0.000 0.000 0.291 108 A C -1.526 175.981 177.584 -0.127 0.000 1.086 108 A CA -0.749 51.230 52.037 -0.095 0.000 0.677 108 A CB 1.619 20.570 19.000 -0.081 0.000 1.278 108 A HN 0.590 nan 8.150 nan 0.000 0.414 109 V N 0.179 120.045 119.914 -0.081 0.000 2.487 109 V HA 0.524 4.644 4.120 0.000 0.000 0.298 109 V C -0.529 175.490 176.094 -0.125 0.000 1.028 109 V CA -0.569 61.645 62.300 -0.143 0.000 0.860 109 V CB 1.202 32.978 31.823 -0.079 0.000 0.991 109 V HN 1.107 nan 8.190 nan 0.000 0.427 110 C N 5.714 124.881 119.300 -0.222 0.000 2.301 110 C HA 0.601 5.061 4.460 0.000 0.000 0.323 110 C C 0.695 175.605 174.990 -0.133 0.000 1.265 110 C CA -0.500 58.488 59.018 -0.049 0.000 1.503 110 C CB -0.245 27.544 27.740 0.083 0.000 2.195 110 C HN 0.840 nan 8.230 nan 0.000 0.477 111 F N 4.606 124.632 119.950 0.126 0.000 2.692 111 F HA 0.226 4.754 4.527 0.000 0.000 0.303 111 F C 1.622 177.508 175.800 0.143 0.000 1.114 111 F CA 0.127 58.203 58.000 0.127 0.000 1.361 111 F CB -0.157 38.893 39.000 0.084 0.000 1.063 111 F HN 0.559 nan 8.300 nan 0.000 0.550 112 L N -0.339 121.043 121.223 0.265 0.000 2.291 112 L HA -0.118 4.222 4.340 0.000 0.000 0.214 112 L C 2.327 179.373 176.870 0.293 0.000 1.120 112 L CA 1.271 56.262 54.840 0.251 0.000 0.799 112 L CB -1.076 41.102 42.059 0.199 0.000 0.925 112 L HN 0.232 nan 8.230 nan 0.000 0.446 113 T N -3.321 111.370 114.554 0.229 0.000 3.025 113 T HA -0.148 4.202 4.350 0.000 0.000 0.270 113 T C 1.355 176.109 174.700 0.091 0.000 1.126 113 T CA 0.867 63.047 62.100 0.134 0.000 1.105 113 T CB -0.198 68.666 68.868 -0.006 0.000 0.884 113 T HN 0.441 nan 8.240 nan 0.000 0.522 114 E N 0.366 120.655 120.200 0.148 0.000 2.474 114 E HA 0.249 4.599 4.350 0.000 0.000 0.194 114 E C 0.265 176.955 176.600 0.149 0.000 1.041 114 E CA -0.319 56.164 56.400 0.139 0.000 0.874 114 E CB 0.014 29.829 29.700 0.192 0.000 0.914 114 E HN 0.530 nan 8.360 nan 0.000 0.498 115 L N 1.377 122.706 121.223 0.175 0.000 2.499 115 L HA -0.033 4.307 4.340 0.000 0.000 0.281 115 L C 0.623 177.573 176.870 0.133 0.000 1.234 115 L CA 0.224 55.196 54.840 0.219 0.000 0.839 115 L CB 0.015 42.233 42.059 0.264 0.000 1.104 115 L HN 0.157 nan 8.230 nan 0.000 0.500 116 H N 1.552 120.672 119.070 0.084 0.000 2.742 116 H HA 0.426 4.982 4.556 0.000 0.000 0.302 116 H C -1.088 174.228 175.328 -0.020 0.000 1.069 116 H CA -0.443 55.614 56.048 0.014 0.000 1.446 116 H CB 0.799 30.568 29.762 0.011 0.000 1.462 116 H HN 0.214 nan 8.280 nan 0.000 0.499 117 V N 6.466 126.199 119.914 -0.302 0.000 2.443 117 V HA 0.142 4.262 4.120 0.000 0.000 0.293 117 V C -0.254 175.685 176.094 -0.259 0.000 1.021 117 V CA -1.209 60.961 62.300 -0.216 0.000 0.848 117 V CB 1.334 32.942 31.823 -0.359 0.000 0.998 117 V HN 0.861 nan 8.190 nan 0.000 0.424 118 K N 3.404 123.752 120.400 -0.086 0.000 2.476 118 K HA 0.104 4.424 4.320 0.000 0.000 0.273 118 K C 1.384 177.923 176.600 -0.101 0.000 1.056 118 K CA 1.128 57.384 56.287 -0.053 0.000 1.150 118 K CB -0.150 32.357 32.500 0.011 0.000 0.838 118 K HN 1.217 nan 8.250 nan 0.000 0.486 119 G N 2.616 111.356 108.800 -0.101 0.000 2.186 119 G HA2 -0.308 3.652 3.960 0.000 0.000 0.266 119 G HA3 -0.308 3.652 3.960 0.000 0.000 0.266 119 G C -0.256 174.591 174.900 -0.088 0.000 0.982 119 G CA 0.183 45.232 45.100 -0.084 0.000 0.670 119 G HN 0.483 nan 8.290 nan 0.000 0.533 120 R N 0.536 120.969 120.500 -0.111 0.000 2.387 120 R HA 0.399 4.739 4.340 0.000 0.000 0.314 120 R C 0.482 176.789 176.300 0.012 0.000 0.958 120 R CA -0.519 55.568 56.100 -0.022 0.000 0.846 120 R CB 1.105 31.365 30.300 -0.067 0.000 1.147 120 R HN 0.540 nan 8.270 nan 0.000 0.447 121 N N 1.079 119.887 118.700 0.180 0.000 2.431 121 N HA -0.003 4.738 4.740 0.000 0.000 0.289 121 N C 0.752 176.316 175.510 0.090 0.000 1.277 121 N CA -0.493 52.628 53.050 0.117 0.000 0.972 121 N CB 0.299 38.881 38.487 0.158 0.000 1.143 121 N HN 0.468 nan 8.380 nan 0.000 0.578 122 N N -0.922 117.811 118.700 0.055 0.000 2.069 122 N HA -0.281 4.459 4.740 0.000 0.000 0.191 122 N C 1.471 176.986 175.510 0.008 0.000 1.031 122 N CA 1.326 54.387 53.050 0.019 0.000 0.852 122 N CB -0.314 38.188 38.487 0.026 0.000 1.018 122 N HN 0.622 nan 8.380 nan 0.000 0.423 123 Y N 0.193 120.434 120.300 -0.097 0.000 2.097 123 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 123 Y C 1.978 177.723 175.900 -0.257 0.000 1.152 123 Y CA 2.137 60.111 58.100 -0.210 0.000 1.136 123 Y CB -0.848 37.439 38.460 -0.288 0.000 0.975 123 Y HN 0.153 nan 8.280 nan 0.000 0.498 124 W N 0.890 122.250 121.300 0.100 0.000 2.363 124 W HA -0.122 4.538 4.660 0.000 0.000 0.296 124 W C 2.420 178.849 176.519 -0.149 0.000 1.212 124 W CA 1.497 58.825 57.345 -0.029 0.000 1.260 124 W CB -0.176 29.325 29.460 0.069 0.000 1.131 124 W HN -0.075 nan 8.180 nan 0.000 0.530 125 K N -0.193 120.220 120.400 0.023 0.000 2.097 125 K HA -0.139 4.181 4.320 0.000 0.000 0.206 125 K C 1.765 178.298 176.600 -0.112 0.000 1.049 125 K CA 1.458 57.680 56.287 -0.108 0.000 0.933 125 K CB -0.648 31.699 32.500 -0.255 0.000 0.717 125 K HN 0.049 nan 8.250 nan 0.000 0.442 126 V N 1.242 121.009 119.914 -0.247 0.000 2.379 126 V HA -0.198 3.922 4.120 0.000 0.000 0.245 126 V C 2.399 178.229 176.094 -0.440 0.000 1.044 126 V CA 1.552 63.597 62.300 -0.425 0.000 1.036 126 V CB -0.410 31.213 31.823 -0.333 0.000 0.664 126 V HN 0.296 nan 8.190 nan 0.000 0.453 127 R N -0.150 120.091 120.500 -0.432 0.000 2.096 127 R HA -0.194 4.146 4.340 0.000 0.000 0.235 127 R C 2.320 178.506 176.300 -0.190 0.000 1.127 127 R CA 1.740 57.605 56.100 -0.391 0.000 0.968 127 R CB -0.167 29.771 30.300 -0.604 0.000 0.861 127 R HN 0.589 nan 8.270 nan 0.000 0.440 128 Q N -0.420 119.350 119.800 -0.050 0.000 2.119 128 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 128 Q C 2.127 178.087 176.000 -0.067 0.000 0.972 128 Q CA 1.418 57.245 55.803 0.040 0.000 0.847 128 Q CB -0.041 28.822 28.738 0.208 0.000 0.903 128 Q HN 0.438 nan 8.270 nan 0.000 0.433 129 A N 0.338 123.061 122.820 -0.162 0.000 1.902 129 A HA -0.135 4.185 4.320 0.000 0.000 0.217 129 A C 2.312 179.736 177.584 -0.268 0.000 1.181 129 A CA 1.275 53.130 52.037 -0.303 0.000 0.623 129 A CB -0.638 17.963 19.000 -0.665 0.000 0.818 129 A HN 0.206 nan 8.150 nan 0.000 0.443 130 V N -0.010 119.668 119.914 -0.393 0.000 2.307 130 V HA -0.244 3.876 4.120 0.000 0.000 0.245 130 V C 2.426 178.323 176.094 -0.327 0.000 1.045 130 V CA 2.277 64.244 62.300 -0.555 0.000 1.024 130 V CB -0.788 30.692 31.823 -0.571 0.000 0.651 130 V HN 0.643 nan 8.190 nan 0.000 0.449 131 E N -0.253 119.833 120.200 -0.191 0.000 2.077 131 E HA -0.185 4.165 4.350 0.000 0.000 0.193 131 E C 2.280 178.851 176.600 -0.049 0.000 0.989 131 E CA 1.789 58.135 56.400 -0.089 0.000 0.800 131 E CB -0.278 29.394 29.700 -0.047 0.000 0.746 131 E HN 0.538 nan 8.360 nan 0.000 0.452 132 T N 0.746 115.266 114.554 -0.057 0.000 2.821 132 T HA -0.130 4.220 4.350 0.000 0.000 0.267 132 T C 1.936 176.643 174.700 0.012 0.000 1.046 132 T CA 1.104 63.187 62.100 -0.029 0.000 1.139 132 T CB -0.164 68.666 68.868 -0.063 0.000 0.871 132 T HN 0.243 nan 8.240 nan 0.000 0.454 133 A N 1.828 124.662 122.820 0.025 0.000 1.873 133 A HA -0.093 4.228 4.320 0.000 0.000 0.215 133 A C 2.327 180.011 177.584 0.168 0.000 1.186 133 A CA 1.182 53.300 52.037 0.136 0.000 0.616 133 A CB -0.298 18.872 19.000 0.283 0.000 0.823 133 A HN 0.197 nan 8.150 nan 0.000 0.442 134 K N -0.308 120.176 120.400 0.140 0.000 2.057 134 K HA -0.172 4.148 4.320 0.000 0.000 0.207 134 K C 1.933 178.624 176.600 0.150 0.000 1.049 134 K CA 1.657 58.046 56.287 0.169 0.000 0.931 134 K CB -0.361 32.219 32.500 0.132 0.000 0.714 134 K HN 0.594 nan 8.250 nan 0.000 0.440 135 E N 0.626 120.886 120.200 0.101 0.000 2.097 135 E HA -0.140 4.210 4.350 0.000 0.000 0.196 135 E C 1.599 178.275 176.600 0.127 0.000 1.000 135 E CA 2.005 58.460 56.400 0.092 0.000 0.804 135 E CB -0.245 29.477 29.700 0.037 0.000 0.740 135 E HN 0.208 nan 8.360 nan 0.000 0.454 136 T N 0.412 115.031 114.554 0.108 0.000 2.915 136 T HA -0.052 4.298 4.350 0.000 0.000 0.269 136 T C 1.486 176.261 174.700 0.125 0.000 1.071 136 T CA 1.061 63.224 62.100 0.104 0.000 1.132 136 T CB -0.108 68.808 68.868 0.081 0.000 0.878 136 T HN 0.159 nan 8.240 nan 0.000 0.479 137 L N -0.350 120.960 121.223 0.144 0.000 2.591 137 L HA 0.254 4.594 4.340 0.000 0.000 0.228 137 L C 0.623 177.577 176.870 0.139 0.000 1.133 137 L CA -0.275 54.640 54.840 0.124 0.000 0.880 137 L CB -0.373 41.756 42.059 0.117 0.000 1.033 137 L HN 0.250 nan 8.230 nan 0.000 0.450 138 Y N 1.743 122.089 120.300 0.078 0.000 2.511 138 Y HA 0.151 4.701 4.550 0.000 0.000 0.332 138 Y C 0.704 176.663 175.900 0.098 0.000 1.177 138 Y CA -0.220 57.935 58.100 0.092 0.000 1.422 138 Y CB 0.645 39.162 38.460 0.095 0.000 1.271 138 Y HN 0.117 nan 8.280 nan 0.000 0.550 139 S N 5.258 120.577 115.700 -0.634 0.000 2.607 139 S HA 0.578 5.048 4.470 0.000 0.000 0.273 139 S C -1.552 172.715 174.600 -0.556 0.000 1.148 139 S CA -0.911 57.084 58.200 -0.340 0.000 0.833 139 S CB 1.564 64.668 63.200 -0.160 0.000 1.130 139 S HN 0.646 nan 8.310 nan 0.000 0.470 140 F N 1.861 121.636 119.950 -0.291 0.000 2.809 140 F HA 0.477 5.004 4.527 0.000 0.000 0.369 140 F C -0.648 175.111 175.800 -0.069 0.000 1.225 140 F CA -0.712 57.189 58.000 -0.165 0.000 1.201 140 F CB 1.004 40.039 39.000 0.059 0.000 1.527 140 F HN 0.681 nan 8.300 nan 0.000 0.565 141 D N 2.576 122.772 120.400 -0.341 0.000 2.431 141 D HA -0.053 4.587 4.640 0.000 0.000 0.213 141 D C 1.808 177.899 176.300 -0.349 0.000 1.130 141 D CA 0.241 54.087 54.000 -0.257 0.000 0.834 141 D CB 0.314 41.028 40.800 -0.143 0.000 0.985 141 D HN 0.579 nan 8.370 nan 0.000 0.504 142 Q N 0.449 119.905 119.800 -0.573 0.000 2.376 142 Q HA -0.128 4.212 4.340 0.000 0.000 0.211 142 Q C 1.420 177.242 176.000 -0.296 0.000 0.986 142 Q CA 0.924 56.474 55.803 -0.421 0.000 0.886 142 Q CB -0.335 28.128 28.738 -0.457 0.000 0.927 142 Q HN 0.377 nan 8.270 nan 0.000 0.457 143 L N 0.052 121.102 121.223 -0.289 0.000 2.910 143 L HA 0.303 4.643 4.340 0.000 0.000 0.252 143 L C 0.199 177.021 176.870 -0.080 0.000 1.195 143 L CA -0.217 54.542 54.840 -0.134 0.000 1.003 143 L CB 0.387 42.409 42.059 -0.063 0.000 1.328 143 L HN -0.056 nan 8.230 nan 0.000 0.540 144 K N 0.166 120.511 120.400 -0.092 0.000 2.138 144 K HA 0.343 4.663 4.320 0.000 0.000 0.263 144 K C 0.915 177.483 176.600 -0.053 0.000 0.965 144 K CA -0.114 56.141 56.287 -0.053 0.000 0.868 144 K CB 2.062 34.535 32.500 -0.044 0.000 1.083 144 K HN -0.057 nan 8.250 nan 0.000 0.443 145 T N -2.042 112.490 114.554 -0.037 0.000 3.022 145 T HA 0.056 4.406 4.350 0.000 0.000 0.250 145 T C 0.890 175.573 174.700 -0.028 0.000 1.060 145 T CA 0.061 62.140 62.100 -0.034 0.000 1.013 145 T CB 0.099 68.951 68.868 -0.028 0.000 0.982 145 T HN 0.286 nan 8.240 nan 0.000 0.508 146 N N 2.528 121.214 118.700 -0.024 0.000 2.031 146 N HA 0.184 4.924 4.740 0.000 0.000 0.226 146 N C -0.007 175.489 175.510 -0.023 0.000 1.175 146 N CA 0.591 53.630 53.050 -0.019 0.000 0.987 146 N CB -0.342 38.138 38.487 -0.013 0.000 1.230 146 N HN 0.719 nan 8.380 nan 0.000 0.452 147 K N -0.873 119.515 120.400 -0.020 0.000 1.095 147 K HA -0.208 4.112 4.320 0.000 0.000 0.721 147 K C -0.412 176.174 176.600 -0.023 0.000 2.325 147 K CA 1.127 57.401 56.287 -0.023 0.000 1.605 147 K CB -1.155 31.325 32.500 -0.033 0.000 2.579 147 K HN 0.526 nan 8.250 nan 0.000 0.382 148 S N 0.168 115.854 115.700 -0.023 0.000 3.093 148 S HA 0.176 4.646 4.470 0.000 0.000 0.251 148 S C -0.779 173.806 174.600 -0.024 0.000 0.905 148 S CA 0.209 58.396 58.200 -0.022 0.000 1.124 148 S CB -0.358 62.832 63.200 -0.016 0.000 1.124 148 S HN 1.272 nan 8.310 nan 0.000 0.574 149 E N -0.392 119.790 120.200 -0.030 0.000 7.548 149 E HA -0.127 4.223 4.350 0.000 0.000 0.443 149 E C -2.832 173.754 176.600 -0.024 0.000 0.387 149 E CA -0.285 56.096 56.400 -0.032 0.000 0.714 149 E CB -2.316 27.365 29.700 -0.032 0.000 0.961 149 E HN 0.336 nan 8.360 nan 0.000 0.264 150 P HA -0.028 nan 4.420 nan 0.000 0.269 150 P C -0.421 176.872 177.300 -0.012 0.000 1.211 150 P CA -0.211 62.881 63.100 -0.014 0.000 0.781 150 P CB 0.472 32.164 31.700 -0.013 0.000 0.877 151 R N 3.495 123.991 120.500 -0.007 0.000 2.205 151 R HA 0.181 4.521 4.340 0.000 0.000 0.342 151 R C -0.654 175.643 176.300 -0.006 0.000 1.058 151 R CA -0.135 55.961 56.100 -0.006 0.000 0.904 151 R CB 0.020 30.319 30.300 -0.002 0.000 1.089 151 R HN 0.373 nan 8.270 nan 0.000 0.471 152 R N 5.492 125.985 120.500 -0.012 0.000 2.639 152 R HA 0.248 4.589 4.340 0.000 0.000 0.273 152 R C -2.028 174.257 176.300 -0.025 0.000 1.732 152 R CA -1.742 54.349 56.100 -0.015 0.000 1.586 152 R CB 1.257 31.548 30.300 -0.015 0.000 1.263 152 R HN 0.407 nan 8.270 nan 0.000 0.615 153 P HA -0.108 nan 4.420 nan 0.000 0.217 153 P C 0.602 177.875 177.300 -0.044 0.000 1.150 153 P CA 0.191 63.274 63.100 -0.028 0.000 0.832 153 P CB 0.307 31.996 31.700 -0.019 0.000 0.787 154 L N 1.256 122.448 121.223 -0.050 0.000 2.774 154 L HA -0.017 4.324 4.340 0.000 0.000 0.279 154 L C 1.179 177.984 176.870 -0.108 0.000 1.137 154 L CA 0.739 55.532 54.840 -0.078 0.000 1.021 154 L CB -0.639 41.376 42.059 -0.074 0.000 1.366 154 L HN -0.126 nan 8.230 nan 0.000 0.471 155 R N 2.944 123.373 120.500 -0.117 0.000 2.334 155 R HA 0.180 4.521 4.340 0.000 0.000 0.216 155 R C 0.001 176.176 176.300 -0.209 0.000 0.905 155 R CA 0.048 56.066 56.100 -0.137 0.000 1.064 155 R CB 0.354 30.596 30.300 -0.097 0.000 1.046 155 R HN 0.490 nan 8.270 nan 0.000 0.508 156 K N 0.673 120.928 120.400 -0.243 0.000 2.557 156 K HA 0.290 4.610 4.320 0.000 0.000 0.261 156 K C -1.895 174.493 176.600 -0.354 0.000 0.932 156 K CA -0.550 55.540 56.287 -0.328 0.000 0.829 156 K CB 1.966 34.329 32.500 -0.228 0.000 1.358 156 K HN -0.118 nan 8.250 nan 0.000 0.430 157 M N 4.213 123.510 119.600 -0.505 0.000 2.393 157 M HA 0.431 4.912 4.480 0.000 0.000 0.299 157 M C -1.833 174.168 176.300 -0.498 0.000 1.103 157 M CA -0.758 54.257 55.300 -0.476 0.000 0.910 157 M CB 2.044 34.337 32.600 -0.511 0.000 1.659 157 M HN 0.317 nan 8.290 nan 0.000 0.445 158 V N 5.293 124.951 119.914 -0.427 0.000 2.417 158 V HA 0.511 4.632 4.120 0.000 0.000 0.291 158 V C -1.072 174.789 176.094 -0.388 0.000 1.024 158 V CA -0.389 61.713 62.300 -0.329 0.000 0.861 158 V CB 1.509 33.216 31.823 -0.193 0.000 0.985 158 V HN 0.698 nan 8.190 nan 0.000 0.436 159 F N 3.150 123.070 119.950 -0.050 0.000 2.420 159 F HA 0.453 4.980 4.527 0.000 0.000 0.342 159 F C 0.498 176.199 175.800 -0.164 0.000 1.113 159 F CA -0.720 57.223 58.000 -0.096 0.000 1.059 159 F CB 1.101 40.088 39.000 -0.022 0.000 1.128 159 F HN 0.431 nan 8.300 nan 0.000 0.475 160 N N 1.540 120.175 118.700 -0.109 0.000 2.518 160 N HA 0.557 5.298 4.740 0.000 0.000 0.283 160 N C -1.275 174.235 175.510 -0.001 0.000 1.119 160 N CA -0.404 52.543 53.050 -0.171 0.000 0.983 160 N CB 1.158 39.327 38.487 -0.530 0.000 1.139 160 N HN 0.416 nan 8.380 nan 0.000 0.465 161 V N 1.719 121.652 119.914 0.032 0.000 2.715 161 V HA 0.590 4.711 4.120 0.000 0.000 0.310 161 V C -1.975 174.165 176.094 0.077 0.000 1.054 161 V CA -1.846 60.486 62.300 0.054 0.000 0.928 161 V CB 1.734 33.581 31.823 0.041 0.000 1.007 161 V HN 0.577 nan 8.190 nan 0.000 0.437 162 P HA -0.105 nan 4.420 nan 0.000 0.217 162 P C 0.664 178.010 177.300 0.077 0.000 1.158 162 P CA 2.510 65.664 63.100 0.090 0.000 0.887 162 P CB -0.032 31.713 31.700 0.076 0.000 0.792 163 T N -6.271 108.318 114.554 0.059 0.000 2.754 163 T HA 0.387 4.737 4.350 0.000 0.000 0.296 163 T C 0.755 175.479 174.700 0.041 0.000 1.205 163 T CA -0.994 61.136 62.100 0.050 0.000 1.009 163 T CB 1.267 70.160 68.868 0.041 0.000 1.368 163 T HN -0.171 nan 8.240 nan 0.000 0.509 164 R N -0.103 120.418 120.500 0.035 0.000 2.237 164 R HA 0.063 4.403 4.340 0.000 0.000 0.219 164 R C 2.242 178.556 176.300 0.023 0.000 1.080 164 R CA 0.564 56.681 56.100 0.028 0.000 0.995 164 R CB -0.160 30.155 30.300 0.024 0.000 0.875 164 R HN 0.460 nan 8.270 nan 0.000 0.462 165 R N 0.805 121.319 120.500 0.023 0.000 2.237 165 R HA -0.091 4.249 4.340 0.000 0.000 0.219 165 R C 0.698 177.009 176.300 0.019 0.000 1.080 165 R CA 0.965 57.076 56.100 0.018 0.000 0.995 165 R CB 0.143 30.454 30.300 0.017 0.000 0.875 165 R HN 0.215 nan 8.270 nan 0.000 0.462 166 E N -0.021 120.194 120.200 0.025 0.000 2.481 166 E HA 0.114 4.464 4.350 0.000 0.000 0.198 166 E C 1.544 178.159 176.600 0.025 0.000 1.027 166 E CA -0.084 56.332 56.400 0.026 0.000 0.900 166 E CB 0.186 29.904 29.700 0.031 0.000 0.993 166 E HN 0.147 nan 8.360 nan 0.000 0.482 167 L N 0.166 121.403 121.223 0.023 0.000 2.012 167 L HA -0.206 4.134 4.340 0.000 0.000 0.210 167 L C 1.976 178.857 176.870 0.018 0.000 1.073 167 L CA 1.524 56.377 54.840 0.022 0.000 0.748 167 L CB -0.496 41.575 42.059 0.020 0.000 0.891 167 L HN 0.192 nan 8.230 nan 0.000 0.431 168 T N -0.857 113.706 114.554 0.015 0.000 2.777 168 T HA -0.160 4.191 4.350 0.000 0.000 0.266 168 T C 2.104 176.816 174.700 0.020 0.000 1.040 168 T CA 1.584 63.691 62.100 0.011 0.000 1.141 168 T CB -0.192 68.679 68.868 0.005 0.000 0.868 168 T HN 0.551 nan 8.240 nan 0.000 0.444 169 S N 1.305 117.025 115.700 0.033 0.000 2.382 169 S HA -0.037 4.434 4.470 0.000 0.000 0.228 169 S C 2.385 177.030 174.600 0.075 0.000 1.027 169 S CA 1.332 59.582 58.200 0.083 0.000 0.991 169 S CB -1.130 62.119 63.200 0.083 0.000 0.823 169 S HN 0.507 nan 8.310 nan 0.000 0.469 170 G N 1.740 110.553 108.800 0.022 0.000 2.446 170 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 170 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 170 G C 1.391 176.276 174.900 -0.026 0.000 1.168 170 G CA 0.888 45.979 45.100 -0.014 0.000 0.771 170 G HN 0.675 nan 8.290 nan 0.000 0.551 171 E N 0.169 120.365 120.200 -0.007 0.000 2.077 171 E HA -0.093 4.257 4.350 0.000 0.000 0.193 171 E C 2.735 179.295 176.600 -0.066 0.000 0.989 171 E CA 0.634 57.024 56.400 -0.017 0.000 0.800 171 E CB -0.128 29.570 29.700 -0.004 0.000 0.746 171 E HN 0.333 nan 8.360 nan 0.000 0.452 172 R N 0.528 120.985 120.500 -0.072 0.000 2.096 172 R HA -0.082 4.259 4.340 0.000 0.000 0.235 172 R C 2.388 178.509 176.300 -0.299 0.000 1.127 172 R CA 1.091 57.081 56.100 -0.183 0.000 0.968 172 R CB -0.284 29.977 30.300 -0.063 0.000 0.861 172 R HN 0.119 nan 8.270 nan 0.000 0.440 173 A N 1.121 123.806 122.820 -0.225 0.000 1.902 173 A HA -0.147 4.173 4.320 0.000 0.000 0.217 173 A C 2.122 179.488 177.584 -0.365 0.000 1.181 173 A CA 1.229 52.915 52.037 -0.586 0.000 0.623 173 A CB -0.452 18.134 19.000 -0.690 0.000 0.818 173 A HN 0.191 nan 8.150 nan 0.000 0.443 174 I N -0.757 119.690 120.570 -0.205 0.000 2.252 174 I HA -0.283 3.887 4.170 0.000 0.000 0.245 174 I C 2.817 178.889 176.117 -0.076 0.000 1.102 174 I CA 1.709 62.946 61.300 -0.105 0.000 1.385 174 I CB -0.321 37.689 38.000 0.017 0.000 1.064 174 I HN 0.548 nan 8.210 nan 0.000 0.414 175 Q N 0.569 120.309 119.800 -0.099 0.000 2.050 175 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 175 Q C 2.133 178.147 176.000 0.024 0.000 0.980 175 Q CA 1.876 57.651 55.803 -0.047 0.000 0.840 175 Q CB -0.108 28.580 28.738 -0.083 0.000 0.898 175 Q HN 0.619 nan 8.270 nan 0.000 0.424 176 H N -1.492 117.534 119.070 -0.073 0.000 2.326 176 H HA -0.037 4.519 4.556 0.000 0.000 0.301 176 H C 2.028 177.285 175.328 -0.118 0.000 1.081 176 H CA 0.406 56.391 56.048 -0.105 0.000 1.334 176 H CB -0.095 29.585 29.762 -0.138 0.000 1.385 176 H HN 0.472 nan 8.280 nan 0.000 0.504 177 G N 0.965 109.743 108.800 -0.036 0.000 2.440 177 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 177 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 177 G C 1.665 176.534 174.900 -0.052 0.000 1.154 177 G CA 0.700 45.743 45.100 -0.094 0.000 0.767 177 G HN 0.213 nan 8.290 nan 0.000 0.552 178 L N 0.411 121.620 121.223 -0.022 0.000 2.056 178 L HA -0.030 4.311 4.340 0.000 0.000 0.207 178 L C 3.400 180.294 176.870 0.040 0.000 1.078 178 L CA 1.010 55.867 54.840 0.029 0.000 0.749 178 L CB -0.360 41.741 42.059 0.070 0.000 0.901 178 L HN 0.333 nan 8.230 nan 0.000 0.433 179 A N 0.131 122.971 122.820 0.033 0.000 1.897 179 A HA -0.130 4.190 4.320 0.000 0.000 0.215 179 A C 2.160 179.745 177.584 0.000 0.000 1.181 179 A CA 1.238 53.286 52.037 0.019 0.000 0.620 179 A CB -0.521 18.484 19.000 0.008 0.000 0.821 179 A HN 0.331 nan 8.150 nan 0.000 0.443 180 I N -0.191 120.375 120.570 -0.007 0.000 2.252 180 I HA -0.236 3.934 4.170 0.000 0.000 0.245 180 I C 2.935 179.057 176.117 0.010 0.000 1.102 180 I CA 0.980 62.273 61.300 -0.011 0.000 1.385 180 I CB -0.278 37.713 38.000 -0.015 0.000 1.064 180 I HN 0.332 nan 8.210 nan 0.000 0.414 181 A N 0.748 123.578 122.820 0.016 0.000 1.933 181 A HA -0.175 4.145 4.320 0.000 0.000 0.218 181 A C 2.529 180.154 177.584 0.069 0.000 1.175 181 A CA 1.897 53.957 52.037 0.037 0.000 0.628 181 A CB -0.810 18.213 19.000 0.038 0.000 0.814 181 A HN 0.432 nan 8.150 nan 0.000 0.444 182 A N -0.503 122.359 122.820 0.071 0.000 1.898 182 A HA 0.157 4.477 4.320 0.000 0.000 0.216 182 A C 2.415 180.056 177.584 0.095 0.000 1.181 182 A CA 1.848 53.942 52.037 0.095 0.000 0.620 182 A CB -1.366 17.687 19.000 0.088 0.000 0.819 182 A HN 0.710 nan 8.150 nan 0.000 0.442 183 G N 0.080 108.911 108.800 0.053 0.000 2.421 183 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 183 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 183 G C 1.532 176.476 174.900 0.073 0.000 1.171 183 G CA 1.133 46.259 45.100 0.043 0.000 0.775 183 G HN 0.467 nan 8.290 nan 0.000 0.543 184 I N 0.506 121.107 120.570 0.051 0.000 2.226 184 I HA -0.163 4.007 4.170 0.000 0.000 0.245 184 I C 2.715 178.859 176.117 0.044 0.000 1.100 184 I CA 1.560 62.879 61.300 0.033 0.000 1.374 184 I CB -0.177 37.828 38.000 0.009 0.000 1.057 184 I HN 0.200 nan 8.210 nan 0.000 0.413 185 K N 1.380 121.837 120.400 0.095 0.000 2.057 185 K HA -0.166 4.154 4.320 0.000 0.000 0.206 185 K C 2.203 178.932 176.600 0.216 0.000 1.050 185 K CA 1.413 57.801 56.287 0.168 0.000 0.935 185 K CB -0.080 32.570 32.500 0.251 0.000 0.715 185 K HN 0.263 nan 8.250 nan 0.000 0.439 186 A N 1.221 124.170 122.820 0.216 0.000 1.877 186 A HA -0.099 4.221 4.320 0.000 0.000 0.216 186 A C 2.381 180.098 177.584 0.222 0.000 1.186 186 A CA 1.871 54.069 52.037 0.268 0.000 0.620 186 A CB -0.976 18.267 19.000 0.404 0.000 0.822 186 A HN 0.490 nan 8.150 nan 0.000 0.443 187 A N 0.123 123.058 122.820 0.191 0.000 1.892 187 A HA -0.235 4.085 4.320 0.000 0.000 0.218 187 A C 2.110 179.747 177.584 0.088 0.000 1.188 187 A CA 2.029 54.149 52.037 0.138 0.000 0.631 187 A CB -0.541 18.518 19.000 0.099 0.000 0.822 187 A HN 0.584 nan 8.150 nan 0.000 0.447 188 K N -0.532 119.889 120.400 0.036 0.000 2.057 188 K HA -0.147 4.173 4.320 0.000 0.000 0.207 188 K C 1.570 178.224 176.600 0.090 0.000 1.049 188 K CA 1.402 57.665 56.287 -0.039 0.000 0.931 188 K CB -0.315 31.977 32.500 -0.347 0.000 0.714 188 K HN 0.419 nan 8.250 nan 0.000 0.440 189 D N 1.276 121.822 120.400 0.244 0.000 2.097 189 D HA -0.130 4.511 4.640 0.000 0.000 0.195 189 D C 2.026 178.449 176.300 0.205 0.000 0.989 189 D CA 1.028 55.239 54.000 0.351 0.000 0.827 189 D CB -0.266 40.770 40.800 0.393 0.000 0.966 189 D HN 0.111 nan 8.370 nan 0.000 0.456 190 L N 0.573 121.886 121.223 0.149 0.000 2.046 190 L HA -0.095 4.245 4.340 0.000 0.000 0.208 190 L C 2.604 179.512 176.870 0.062 0.000 1.077 190 L CA 1.459 56.364 54.840 0.109 0.000 0.747 190 L CB -0.832 41.259 42.059 0.054 0.000 0.896 190 L HN 0.093 nan 8.230 nan 0.000 0.432 191 G N -0.108 108.740 108.800 0.081 0.000 2.421 191 G HA2 -0.260 3.701 3.960 0.000 0.000 0.216 191 G HA3 -0.260 3.701 3.960 0.000 0.000 0.216 191 G C 1.388 176.312 174.900 0.039 0.000 1.171 191 G CA 0.652 45.836 45.100 0.141 0.000 0.775 191 G HN 0.308 nan 8.290 nan 0.000 0.543 192 N N 0.153 118.811 118.700 -0.070 0.000 2.223 192 N HA -0.014 4.727 4.740 0.000 0.000 0.185 192 N C 1.186 176.387 175.510 -0.515 0.000 1.016 192 N CA 0.373 53.162 53.050 -0.434 0.000 0.863 192 N CB -0.228 37.648 38.487 -1.019 0.000 0.983 192 N HN 0.167 nan 8.380 nan 0.000 0.429 193 M N 1.812 121.268 119.600 -0.241 0.000 2.251 193 M HA 0.059 4.539 4.480 0.000 0.000 0.343 193 M C -2.038 174.165 176.300 -0.162 0.000 1.245 193 M CA -1.407 53.860 55.300 -0.055 0.000 1.061 193 M CB -0.465 32.101 32.600 -0.056 0.000 1.723 193 M HN -0.114 nan 8.290 nan 0.000 0.449 194 P HA 0.173 nan 4.420 nan 0.000 0.272 194 P C -2.052 175.148 177.300 -0.165 0.000 1.230 194 P CA -1.047 61.956 63.100 -0.162 0.000 0.788 194 P CB -0.214 31.414 31.700 -0.120 0.000 0.949 195 P HA -0.120 nan 4.420 nan 0.000 0.230 195 P C 1.102 178.329 177.300 -0.122 0.000 1.158 195 P CA 1.064 64.098 63.100 -0.110 0.000 0.769 195 P CB -0.154 31.482 31.700 -0.105 0.000 0.807 196 N N -0.322 118.288 118.700 -0.150 0.000 2.188 196 N HA -0.084 4.656 4.740 0.000 0.000 0.184 196 N C 1.347 176.781 175.510 -0.127 0.000 1.018 196 N CA 1.396 54.367 53.050 -0.132 0.000 0.858 196 N CB -0.357 38.051 38.487 -0.131 0.000 0.989 196 N HN 0.140 nan 8.380 nan 0.000 0.426 197 I N -1.746 118.717 120.570 -0.179 0.000 3.570 197 I HA 0.135 4.305 4.170 0.000 0.000 0.270 197 I C 0.363 176.226 176.117 -0.422 0.000 1.162 197 I CA -0.072 61.064 61.300 -0.274 0.000 1.413 197 I CB 0.265 38.068 38.000 -0.329 0.000 1.437 197 I HN 0.041 nan 8.210 nan 0.000 0.457 198 C N 4.257 123.312 119.300 -0.409 0.000 2.262 198 C HA 0.301 4.761 4.460 0.000 0.000 0.413 198 C C 0.404 175.372 174.990 -0.037 0.000 1.019 198 C CA -0.749 58.089 59.018 -0.300 0.000 1.320 198 C CB -2.587 25.035 27.740 -0.196 0.000 1.657 198 C HN 0.403 nan 8.230 nan 0.000 0.510 199 N N 3.188 121.918 118.700 0.049 0.000 2.671 199 N HA 0.607 5.347 4.740 0.000 0.000 0.303 199 N C 0.875 176.456 175.510 0.118 0.000 1.277 199 N CA -0.198 52.894 53.050 0.071 0.000 0.933 199 N CB 0.445 38.963 38.487 0.053 0.000 1.190 199 N HN 0.281 nan 8.380 nan 0.000 0.600 200 A N -0.700 122.176 122.820 0.092 0.000 1.978 200 A HA -0.008 4.313 4.320 0.000 0.000 0.220 200 A C 2.055 179.692 177.584 0.089 0.000 1.170 200 A CA 2.019 54.111 52.037 0.091 0.000 0.636 200 A CB -1.541 17.509 19.000 0.083 0.000 0.810 200 A HN 0.793 nan 8.150 nan 0.000 0.448 201 A N -1.587 121.288 122.820 0.092 0.000 1.898 201 A HA -0.060 4.261 4.320 0.000 0.000 0.216 201 A C 2.103 179.740 177.584 0.088 0.000 1.181 201 A CA 1.528 53.611 52.037 0.077 0.000 0.620 201 A CB -0.773 18.270 19.000 0.073 0.000 0.819 201 A HN 0.656 nan 8.150 nan 0.000 0.442 202 Y N 0.639 120.941 120.300 0.003 0.000 2.097 202 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 202 Y C 2.031 177.921 175.900 -0.018 0.000 1.152 202 Y CA 1.974 60.070 58.100 -0.007 0.000 1.136 202 Y CB -0.349 38.105 38.460 -0.011 0.000 0.975 202 Y HN 0.224 nan 8.280 nan 0.000 0.498 203 L N -0.623 120.634 121.223 0.056 0.000 2.079 203 L HA -0.275 4.065 4.340 0.000 0.000 0.210 203 L C 2.740 179.582 176.870 -0.046 0.000 1.081 203 L CA 1.213 56.037 54.840 -0.026 0.000 0.752 203 L CB -1.009 41.084 42.059 0.056 0.000 0.896 203 L HN 0.347 nan 8.230 nan 0.000 0.433 204 A N -0.892 121.924 122.820 -0.007 0.000 1.877 204 A HA -0.240 4.080 4.320 0.000 0.000 0.216 204 A C 2.546 180.114 177.584 -0.026 0.000 1.186 204 A CA 2.021 54.062 52.037 0.006 0.000 0.620 204 A CB -0.756 18.256 19.000 0.019 0.000 0.822 204 A HN 0.370 nan 8.150 nan 0.000 0.443 205 S N -0.960 114.692 115.700 -0.080 0.000 2.370 205 S HA -0.209 4.261 4.470 0.000 0.000 0.226 205 S C 2.150 176.668 174.600 -0.137 0.000 1.033 205 S CA 1.689 59.823 58.200 -0.110 0.000 1.011 205 S CB -0.376 62.728 63.200 -0.160 0.000 0.852 205 S HN 0.585 nan 8.310 nan 0.000 0.457 206 Q N 0.647 120.306 119.800 -0.235 0.000 2.119 206 Q HA 0.094 4.434 4.340 0.000 0.000 0.201 206 Q C 2.534 178.592 176.000 0.097 0.000 0.972 206 Q CA 1.371 57.064 55.803 -0.183 0.000 0.847 206 Q CB -0.896 27.569 28.738 -0.454 0.000 0.903 206 Q HN 0.671 nan 8.270 nan 0.000 0.433 207 A N 1.263 124.148 122.820 0.108 0.000 1.972 207 A HA -0.165 4.155 4.320 0.000 0.000 0.219 207 A C 2.161 179.821 177.584 0.127 0.000 1.169 207 A CA 1.121 53.273 52.037 0.192 0.000 0.635 207 A CB -0.336 18.748 19.000 0.140 0.000 0.810 207 A HN 0.212 nan 8.150 nan 0.000 0.446 208 R N -0.784 119.760 120.500 0.073 0.000 2.090 208 R HA -0.088 4.252 4.340 0.000 0.000 0.228 208 R C 2.372 178.713 176.300 0.067 0.000 1.110 208 R CA 1.460 57.596 56.100 0.060 0.000 0.973 208 R CB -0.254 30.065 30.300 0.032 0.000 0.869 208 R HN 0.676 nan 8.270 nan 0.000 0.440 209 Q N 0.341 120.180 119.800 0.065 0.000 2.167 209 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 209 Q C 2.048 178.120 176.000 0.120 0.000 0.970 209 Q CA 0.915 56.760 55.803 0.070 0.000 0.855 209 Q CB -0.057 28.711 28.738 0.050 0.000 0.911 209 Q HN 0.151 nan 8.270 nan 0.000 0.438 210 L N 0.678 122.007 121.223 0.177 0.000 2.017 210 L HA -0.136 4.204 4.340 0.000 0.000 0.208 210 L C 2.172 179.173 176.870 0.219 0.000 1.073 210 L CA 2.018 56.986 54.840 0.213 0.000 0.745 210 L CB -0.756 41.387 42.059 0.141 0.000 0.894 210 L HN 0.132 nan 8.230 nan 0.000 0.432 211 A N -0.808 122.103 122.820 0.151 0.000 1.908 211 A HA -0.233 4.087 4.320 0.000 0.000 0.218 211 A C 1.989 179.645 177.584 0.122 0.000 1.181 211 A CA 1.961 54.079 52.037 0.136 0.000 0.627 211 A CB -0.847 18.209 19.000 0.094 0.000 0.818 211 A HN 0.538 nan 8.150 nan 0.000 0.445 212 D N 0.010 120.461 120.400 0.085 0.000 2.117 212 D HA -0.069 4.571 4.640 0.000 0.000 0.197 212 D C 2.105 178.412 176.300 0.011 0.000 0.987 212 D CA 1.597 55.624 54.000 0.045 0.000 0.829 212 D CB -0.433 40.384 40.800 0.029 0.000 0.961 212 D HN 0.380 nan 8.370 nan 0.000 0.460 213 S N -0.692 115.006 115.700 -0.003 0.000 2.507 213 S HA -0.091 4.379 4.470 0.000 0.000 0.235 213 S C 0.259 174.594 174.600 -0.441 0.000 0.988 213 S CA 0.429 58.511 58.200 -0.196 0.000 0.944 213 S CB -0.061 63.005 63.200 -0.223 0.000 0.762 213 S HN 0.340 nan 8.310 nan 0.000 0.526 214 Y N 0.157 120.478 120.300 0.034 0.000 2.685 214 Y HA 0.199 4.749 4.550 0.000 0.000 0.284 214 Y C 1.413 177.339 175.900 0.044 0.000 0.944 214 Y CA -0.751 57.376 58.100 0.044 0.000 1.107 214 Y CB -0.308 38.188 38.460 0.060 0.000 1.188 214 Y HN 0.168 nan 8.280 nan 0.000 0.635 215 S N -1.011 114.757 115.700 0.114 0.000 2.440 215 S HA -0.260 4.210 4.470 0.000 0.000 0.240 215 S C 1.770 176.415 174.600 0.075 0.000 1.014 215 S CA 1.354 59.603 58.200 0.083 0.000 0.980 215 S CB -0.023 63.202 63.200 0.043 0.000 0.775 215 S HN 0.514 nan 8.310 nan 0.000 0.499 216 K N 1.357 121.809 120.400 0.086 0.000 2.025 216 K HA 0.053 4.373 4.320 0.000 0.000 0.207 216 K C 1.514 178.136 176.600 0.036 0.000 1.049 216 K CA 1.373 57.696 56.287 0.059 0.000 0.933 216 K CB -0.165 32.374 32.500 0.065 0.000 0.714 216 K HN 0.425 nan 8.250 nan 0.000 0.438 217 N N -0.244 118.496 118.700 0.067 0.000 2.227 217 N HA 0.053 4.793 4.740 0.000 0.000 0.196 217 N C -0.594 174.913 175.510 -0.005 0.000 1.142 217 N CA 0.207 53.235 53.050 -0.035 0.000 0.887 217 N CB 1.386 39.837 38.487 -0.061 0.000 1.022 217 N HN -0.123 nan 8.380 nan 0.000 0.500 218 V N 2.181 122.159 119.914 0.107 0.000 2.495 218 V HA 0.522 4.642 4.120 0.000 0.000 0.298 218 V C -0.201 175.942 176.094 0.082 0.000 1.031 218 V CA -0.568 61.803 62.300 0.117 0.000 0.871 218 V CB 2.400 34.324 31.823 0.168 0.000 0.988 218 V HN -0.046 nan 8.190 nan 0.000 0.432 219 I N 2.970 123.575 120.570 0.058 0.000 2.582 219 I HA 0.509 4.679 4.170 0.000 0.000 0.292 219 I C -0.353 175.798 176.117 0.056 0.000 1.066 219 I CA -0.207 61.125 61.300 0.052 0.000 1.053 219 I CB 2.661 40.684 38.000 0.037 0.000 1.241 219 I HN 0.519 nan 8.210 nan 0.000 0.421 220 T N 5.569 120.160 114.554 0.062 0.000 2.824 220 T HA 0.561 4.911 4.350 0.000 0.000 0.282 220 T C -0.494 174.247 174.700 0.067 0.000 0.993 220 T CA -0.668 61.473 62.100 0.067 0.000 0.967 220 T CB 1.571 70.481 68.868 0.072 0.000 0.960 220 T HN 0.450 nan 8.240 nan 0.000 0.441 221 R N 1.461 122.008 120.500 0.079 0.000 2.670 221 R HA 0.765 5.105 4.340 0.000 0.000 0.289 221 R C -1.386 174.954 176.300 0.068 0.000 0.965 221 R CA -0.804 55.344 56.100 0.081 0.000 0.899 221 R CB 2.117 32.489 30.300 0.119 0.000 1.173 221 R HN 0.346 nan 8.270 nan 0.000 0.456 222 V N 4.506 124.448 119.914 0.046 0.000 2.444 222 V HA 0.374 4.494 4.120 0.000 0.000 0.294 222 V C -0.728 175.365 176.094 -0.000 0.000 1.022 222 V CA -0.779 61.536 62.300 0.024 0.000 0.850 222 V CB 1.682 33.518 31.823 0.021 0.000 0.992 222 V HN 0.533 nan 8.190 nan 0.000 0.426 223 I N 4.594 125.141 120.570 -0.038 0.000 2.312 223 I HA 0.628 4.798 4.170 0.000 0.000 0.290 223 I C 0.956 177.001 176.117 -0.120 0.000 1.008 223 I CA 0.438 61.686 61.300 -0.086 0.000 1.226 223 I CB 1.335 39.233 38.000 -0.170 0.000 1.371 223 I HN 0.669 nan 8.210 nan 0.000 0.468 224 G N 4.139 112.882 108.800 -0.095 0.000 2.532 224 G HA2 0.300 4.260 3.960 0.000 0.000 0.291 224 G HA3 0.300 4.260 3.960 0.000 0.000 0.291 224 G C 0.566 175.385 174.900 -0.135 0.000 1.349 224 G CA -0.269 44.772 45.100 -0.098 0.000 1.038 224 G HN 0.624 nan 8.290 nan 0.000 0.518 225 E N -1.034 119.102 120.200 -0.108 0.000 2.072 225 E HA -0.172 4.178 4.350 0.000 0.000 0.191 225 E C 2.386 178.936 176.600 -0.084 0.000 0.985 225 E CA 1.140 57.473 56.400 -0.112 0.000 0.801 225 E CB 0.034 29.691 29.700 -0.072 0.000 0.750 225 E HN 0.431 nan 8.360 nan 0.000 0.452 226 Q N 1.298 121.066 119.800 -0.054 0.000 2.096 226 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 226 Q C 1.855 177.829 176.000 -0.043 0.000 0.982 226 Q CA 1.777 57.559 55.803 -0.034 0.000 0.850 226 Q CB -0.105 28.620 28.738 -0.021 0.000 0.901 226 Q HN 0.272 nan 8.270 nan 0.000 0.422 227 Q N -0.959 118.806 119.800 -0.058 0.000 2.079 227 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 227 Q C 2.171 178.118 176.000 -0.088 0.000 0.974 227 Q CA 1.752 57.520 55.803 -0.057 0.000 0.840 227 Q CB -0.116 28.590 28.738 -0.054 0.000 0.898 227 Q HN 0.430 nan 8.270 nan 0.000 0.430 228 M N 0.306 119.816 119.600 -0.150 0.000 2.080 228 M HA -0.225 4.255 4.480 0.000 0.000 0.260 228 M C 2.236 178.431 176.300 -0.175 0.000 1.068 228 M CA 1.469 56.643 55.300 -0.210 0.000 1.109 228 M CB -0.236 32.168 32.600 -0.327 0.000 1.342 228 M HN 0.052 nan 8.290 nan 0.000 0.405 229 K N 0.755 121.086 120.400 -0.115 0.000 2.020 229 K HA -0.217 4.103 4.320 0.000 0.000 0.212 229 K C 1.666 178.239 176.600 -0.045 0.000 1.050 229 K CA 1.915 58.170 56.287 -0.053 0.000 0.929 229 K CB -0.062 32.448 32.500 0.017 0.000 0.714 229 K HN 0.392 nan 8.250 nan 0.000 0.443 230 E N 0.328 120.509 120.200 -0.031 0.000 2.153 230 E HA -0.181 4.169 4.350 0.000 0.000 0.194 230 E C 1.913 178.497 176.600 -0.026 0.000 0.988 230 E CA 1.011 57.404 56.400 -0.011 0.000 0.811 230 E CB -0.043 29.653 29.700 -0.005 0.000 0.746 230 E HN 0.338 nan 8.360 nan 0.000 0.466 231 L N -0.446 120.745 121.223 -0.053 0.000 2.492 231 L HA 0.088 4.429 4.340 0.000 0.000 0.223 231 L C 1.400 178.215 176.870 -0.091 0.000 1.132 231 L CA 0.452 55.270 54.840 -0.036 0.000 0.850 231 L CB 0.004 42.068 42.059 0.009 0.000 0.966 231 L HN 0.302 nan 8.230 nan 0.000 0.454 232 G N 0.040 108.706 108.800 -0.223 0.000 2.137 232 G HA2 -0.311 3.649 3.960 0.000 0.000 0.237 232 G HA3 -0.311 3.649 3.960 0.000 0.000 0.237 232 G C 0.367 174.914 174.900 -0.589 0.000 1.002 232 G CA -0.069 44.766 45.100 -0.440 0.000 0.702 232 G HN 0.292 nan 8.290 nan 0.000 0.515 233 M N 1.707 121.047 119.600 -0.433 0.000 3.706 233 M HA 0.252 4.732 4.480 0.000 0.000 0.204 233 M C 1.463 177.635 176.300 -0.214 0.000 1.455 233 M CA -0.261 54.897 55.300 -0.236 0.000 1.659 233 M CB -0.243 32.260 32.600 -0.162 0.000 1.076 233 M HN 0.235 nan 8.290 nan 0.000 0.577 234 H N -1.206 117.882 119.070 0.031 0.000 2.495 234 H HA -0.051 4.505 4.556 0.000 0.000 0.287 234 H C 2.257 177.608 175.328 0.038 0.000 1.033 234 H CA 1.119 57.184 56.048 0.028 0.000 1.307 234 H CB 0.022 29.805 29.762 0.036 0.000 1.401 234 H HN 0.505 nan 8.280 nan 0.000 0.555 235 S N 0.332 116.117 115.700 0.141 0.000 2.345 235 S HA -0.190 4.280 4.470 0.000 0.000 0.220 235 S C 2.080 176.718 174.600 0.063 0.000 1.031 235 S CA 0.750 59.010 58.200 0.099 0.000 0.996 235 S CB -0.446 62.798 63.200 0.074 0.000 0.882 235 S HN 0.378 nan 8.310 nan 0.000 0.445 236 Y N 2.112 122.365 120.300 -0.079 0.000 2.165 236 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 236 Y C 2.009 177.839 175.900 -0.117 0.000 1.155 236 Y CA 1.416 59.453 58.100 -0.104 0.000 1.164 236 Y CB -0.817 37.585 38.460 -0.097 0.000 0.978 236 Y HN 0.273 nan 8.280 nan 0.000 0.513 237 L N -0.739 120.550 121.223 0.110 0.000 2.017 237 L HA -0.253 4.087 4.340 0.000 0.000 0.208 237 L C 2.778 179.635 176.870 -0.021 0.000 1.073 237 L CA 1.327 56.180 54.840 0.023 0.000 0.745 237 L CB -1.074 40.997 42.059 0.020 0.000 0.894 237 L HN 0.250 nan 8.230 nan 0.000 0.432 238 A N -0.305 122.484 122.820 -0.052 0.000 1.917 238 A HA -0.200 4.120 4.320 0.000 0.000 0.219 238 A C 2.331 179.588 177.584 -0.546 0.000 1.182 238 A CA 2.120 54.051 52.037 -0.177 0.000 0.633 238 A CB -0.988 17.955 19.000 -0.095 0.000 0.819 238 A HN 0.220 nan 8.150 nan 0.000 0.448 239 V N -0.399 119.145 119.914 -0.617 0.000 2.332 239 V HA -0.201 3.919 4.120 0.000 0.000 0.248 239 V C 2.639 178.554 176.094 -0.297 0.000 1.055 239 V CA 2.120 63.985 62.300 -0.726 0.000 1.038 239 V CB -1.204 30.394 31.823 -0.375 0.000 0.651 239 V HN 0.645 nan 8.190 nan 0.000 0.450 240 G N -2.144 106.589 108.800 -0.112 0.000 2.777 240 G HA2 -0.114 3.846 3.960 0.000 0.000 0.211 240 G HA3 -0.114 3.846 3.960 0.000 0.000 0.211 240 G C 1.338 176.234 174.900 -0.007 0.000 1.149 240 G CA 0.300 45.390 45.100 -0.017 0.000 0.785 240 G HN 0.483 nan 8.290 nan 0.000 0.536 241 Q N 0.158 119.941 119.800 -0.029 0.000 2.118 241 Q HA -0.162 4.178 4.340 0.000 0.000 0.211 241 Q C 2.667 178.689 176.000 0.035 0.000 0.998 241 Q CA 1.777 57.585 55.803 0.009 0.000 0.872 241 Q CB -0.414 28.335 28.738 0.020 0.000 0.925 241 Q HN 0.439 nan 8.270 nan 0.000 0.414 242 G N -0.361 108.473 108.800 0.057 0.000 2.470 242 G HA2 -0.171 3.790 3.960 0.000 0.000 0.220 242 G HA3 -0.171 3.790 3.960 0.000 0.000 0.220 242 G C 0.566 175.500 174.900 0.058 0.000 1.121 242 G CA 0.646 45.790 45.100 0.074 0.000 0.766 242 G HN 0.321 nan 8.290 nan 0.000 0.553 243 S N -0.490 115.241 115.700 0.050 0.000 2.585 243 S HA 0.253 4.724 4.470 0.000 0.000 0.277 243 S C 1.479 176.100 174.600 0.034 0.000 1.241 243 S CA 0.125 58.354 58.200 0.047 0.000 1.041 243 S CB 1.521 64.755 63.200 0.056 0.000 0.987 243 S HN 0.510 nan 8.310 nan 0.000 0.512 244 Q N 3.121 122.938 119.800 0.029 0.000 2.297 244 Q HA -0.013 4.328 4.340 0.000 0.000 0.204 244 Q C -0.050 175.962 176.000 0.021 0.000 0.962 244 Q CA 0.939 56.755 55.803 0.021 0.000 0.879 244 Q CB -0.493 28.253 28.738 0.014 0.000 0.947 244 Q HN 0.735 nan 8.270 nan 0.000 0.462 245 N N 2.237 120.954 118.700 0.028 0.000 2.497 245 N HA 0.006 4.746 4.740 0.000 0.000 0.268 245 N C -0.874 174.654 175.510 0.030 0.000 1.171 245 N CA -0.212 52.856 53.050 0.031 0.000 0.948 245 N CB 0.694 39.206 38.487 0.041 0.000 1.069 245 N HN 0.293 nan 8.380 nan 0.000 0.460 246 E N 1.625 121.839 120.200 0.023 0.000 2.373 246 E HA 0.061 4.411 4.350 0.000 0.000 0.267 246 E C -0.737 175.876 176.600 0.022 0.000 1.032 246 E CA -0.462 55.945 56.400 0.013 0.000 0.889 246 E CB 0.672 30.373 29.700 0.002 0.000 0.984 246 E HN 0.384 nan 8.360 nan 0.000 0.425 247 S N 3.614 119.320 115.700 0.010 0.000 2.548 247 S HA 0.349 4.820 4.470 0.000 0.000 0.277 247 S C -0.356 174.228 174.600 -0.027 0.000 1.315 247 S CA -0.410 57.815 58.200 0.041 0.000 1.050 247 S CB 0.336 63.560 63.200 0.040 0.000 0.918 247 S HN 0.405 nan 8.310 nan 0.000 0.497 248 L N 3.126 124.369 121.223 0.034 0.000 2.476 248 L HA 0.451 4.791 4.340 0.000 0.000 0.269 248 L C -0.625 176.275 176.870 0.050 0.000 0.965 248 L CA -0.222 54.616 54.840 -0.003 0.000 0.845 248 L CB 1.760 43.831 42.059 0.019 0.000 1.259 248 L HN 0.581 nan 8.230 nan 0.000 0.403 249 M N 3.162 122.749 119.600 -0.022 0.000 2.069 249 M HA 0.389 4.869 4.480 0.000 0.000 0.349 249 M C -0.757 175.553 176.300 0.017 0.000 1.194 249 M CA 0.039 55.357 55.300 0.030 0.000 1.081 249 M CB 0.886 33.446 32.600 -0.067 0.000 1.500 249 M HN 0.536 nan 8.290 nan 0.000 0.438 250 S N 3.974 119.710 115.700 0.060 0.000 2.475 250 S HA 0.472 4.942 4.470 0.000 0.000 0.281 250 S C -0.532 174.119 174.600 0.086 0.000 1.198 250 S CA -0.751 57.490 58.200 0.067 0.000 1.063 250 S CB 1.104 64.350 63.200 0.078 0.000 0.972 250 S HN 0.598 nan 8.310 nan 0.000 0.486 251 V N 5.319 125.290 119.914 0.094 0.000 2.334 251 V HA 0.389 4.509 4.120 0.000 0.000 0.281 251 V C -0.285 175.854 176.094 0.074 0.000 1.016 251 V CA -0.499 61.867 62.300 0.111 0.000 0.832 251 V CB 0.843 32.786 31.823 0.200 0.000 0.999 251 V HN 0.783 nan 8.190 nan 0.000 0.439 252 I N 4.461 125.059 120.570 0.047 0.000 2.307 252 I HA 0.365 4.535 4.170 0.000 0.000 0.287 252 I C 0.329 176.444 176.117 -0.003 0.000 1.054 252 I CA -0.168 61.151 61.300 0.032 0.000 1.218 252 I CB 0.841 38.858 38.000 0.027 0.000 1.398 252 I HN 0.602 nan 8.210 nan 0.000 0.475 253 E N 5.629 125.827 120.200 -0.003 0.000 2.146 253 E HA 0.214 4.564 4.350 0.000 0.000 0.282 253 E C -1.313 175.309 176.600 0.036 0.000 0.989 253 E CA -0.595 55.784 56.400 -0.034 0.000 0.799 253 E CB 1.688 31.350 29.700 -0.064 0.000 1.088 253 E HN 0.409 nan 8.360 nan 0.000 0.397 254 Y N 3.371 123.615 120.300 -0.094 0.000 2.328 254 Y HA 0.260 4.810 4.550 0.000 0.000 0.333 254 Y C -0.830 175.030 175.900 -0.068 0.000 0.958 254 Y CA -0.921 57.130 58.100 -0.081 0.000 1.167 254 Y CB 0.936 39.334 38.460 -0.104 0.000 1.151 254 Y HN 0.265 nan 8.280 nan 0.000 0.470 255 K N 4.669 124.668 120.400 -0.668 0.000 2.347 255 K HA 0.426 4.746 4.320 0.000 0.000 0.262 255 K C 0.292 176.421 176.600 -0.786 0.000 1.052 255 K CA -0.207 55.750 56.287 -0.550 0.000 0.946 255 K CB 0.395 32.732 32.500 -0.272 0.000 1.220 255 K HN 1.014 nan 8.250 nan 0.000 0.450 256 G N 2.911 111.239 108.800 -0.785 0.000 3.159 256 G HA2 -0.013 3.947 3.960 0.000 0.000 0.232 256 G HA3 -0.013 3.947 3.960 0.000 0.000 0.232 256 G C -0.134 174.671 174.900 -0.157 0.000 1.116 256 G CA -0.210 44.619 45.100 -0.451 0.000 0.767 256 G HN 0.646 nan 8.290 nan 0.000 0.547 257 N N -0.709 117.904 118.700 -0.144 0.000 2.480 257 N HA 0.486 5.226 4.740 0.000 0.000 0.289 257 N C 0.881 176.349 175.510 -0.070 0.000 1.073 257 N CA -0.256 52.751 53.050 -0.072 0.000 0.885 257 N CB 1.517 39.981 38.487 -0.039 0.000 1.421 257 N HN -0.102 nan 8.380 nan 0.000 0.503 258 A N 2.027 124.815 122.820 -0.053 0.000 2.206 258 A HA 0.036 4.356 4.320 0.000 0.000 0.211 258 A C 0.907 178.474 177.584 -0.028 0.000 1.158 258 A CA 0.334 52.345 52.037 -0.043 0.000 0.761 258 A CB -0.448 18.531 19.000 -0.034 0.000 0.801 258 A HN 0.660 nan 8.150 nan 0.000 0.473 259 S N -0.149 115.538 115.700 -0.023 0.000 2.564 259 S HA 0.153 4.623 4.470 0.000 0.000 0.278 259 S C 0.504 175.097 174.600 -0.011 0.000 1.333 259 S CA 0.066 58.258 58.200 -0.014 0.000 1.048 259 S CB 0.754 63.949 63.200 -0.010 0.000 0.900 259 S HN 0.473 nan 8.310 nan 0.000 0.505 260 E N 1.109 121.305 120.200 -0.007 0.000 2.267 260 E HA -0.152 4.198 4.350 0.000 0.000 0.197 260 E C 0.533 177.134 176.600 0.001 0.000 0.998 260 E CA 1.325 57.724 56.400 -0.002 0.000 0.830 260 E CB -0.138 29.562 29.700 -0.000 0.000 0.751 260 E HN 0.912 nan 8.360 nan 0.000 0.491 261 D N -0.343 120.057 120.400 0.001 0.000 2.463 261 D HA 0.104 4.744 4.640 0.000 0.000 0.224 261 D C -0.224 176.079 176.300 0.005 0.000 1.174 261 D CA -0.331 53.672 54.000 0.005 0.000 0.829 261 D CB 0.194 40.998 40.800 0.005 0.000 0.993 261 D HN -0.002 nan 8.370 nan 0.000 0.497 262 A N 1.358 124.178 122.820 -0.000 0.000 2.798 262 A HA 0.365 4.685 4.320 0.000 0.000 0.316 262 A C 0.319 177.904 177.584 0.003 0.000 1.506 262 A CA -0.698 51.338 52.037 -0.001 0.000 1.162 262 A CB 0.046 19.040 19.000 -0.011 0.000 1.138 262 A HN -0.046 nan 8.150 nan 0.000 0.532 263 R N 2.404 122.911 120.500 0.012 0.000 2.590 263 R HA 0.250 4.590 4.340 0.000 0.000 0.274 263 R C -2.462 173.848 176.300 0.016 0.000 1.061 263 R CA -1.918 54.193 56.100 0.020 0.000 1.081 263 R CB -0.085 30.231 30.300 0.027 0.000 0.984 263 R HN 0.488 nan 8.270 nan 0.000 0.448 264 P HA 0.237 nan 4.420 nan 0.000 0.277 264 P C -0.261 177.047 177.300 0.013 0.000 1.240 264 P CA -0.253 62.847 63.100 -0.000 0.000 0.798 264 P CB 0.819 32.492 31.700 -0.045 0.000 0.979 265 I N 1.670 122.258 120.570 0.031 0.000 2.331 265 I HA 0.212 4.383 4.170 0.000 0.000 0.292 265 I C 0.009 176.140 176.117 0.024 0.000 0.998 265 I CA -0.868 60.472 61.300 0.067 0.000 1.267 265 I CB 1.503 39.589 38.000 0.144 0.000 1.386 265 I HN 0.005 nan 8.210 nan 0.000 0.476 266 V N 7.722 127.637 119.914 0.003 0.000 2.417 266 V HA 0.414 4.535 4.120 0.000 0.000 0.291 266 V C -0.059 176.049 176.094 0.022 0.000 1.024 266 V CA -0.598 61.696 62.300 -0.011 0.000 0.861 266 V CB 1.577 33.392 31.823 -0.015 0.000 0.985 266 V HN 0.460 nan 8.190 nan 0.000 0.436 267 L N 5.501 126.741 121.223 0.029 0.000 2.287 267 L HA 0.656 4.996 4.340 0.000 0.000 0.287 267 L C -0.666 176.247 176.870 0.071 0.000 1.022 267 L CA -0.700 54.165 54.840 0.041 0.000 0.814 267 L CB 1.789 43.863 42.059 0.025 0.000 1.217 267 L HN 0.349 nan 8.230 nan 0.000 0.420 268 V N 2.104 122.077 119.914 0.098 0.000 2.378 268 V HA 0.624 4.745 4.120 0.000 0.000 0.288 268 V C 0.461 176.618 176.094 0.106 0.000 1.016 268 V CA -0.472 61.899 62.300 0.119 0.000 0.840 268 V CB 1.553 33.471 31.823 0.159 0.000 0.994 268 V HN 0.865 nan 8.190 nan 0.000 0.431 269 G N 3.139 111.992 108.800 0.090 0.000 2.417 269 G HA2 0.473 4.433 3.960 0.000 0.000 0.320 269 G HA3 0.473 4.433 3.960 0.000 0.000 0.320 269 G C -0.512 174.423 174.900 0.058 0.000 1.204 269 G CA -0.715 44.433 45.100 0.080 0.000 0.923 269 G HN 0.678 nan 8.290 nan 0.000 0.466 270 K N 1.578 122.008 120.400 0.050 0.000 2.436 270 K HA 0.239 4.559 4.320 0.000 0.000 0.282 270 K C 0.817 177.425 176.600 0.014 0.000 1.044 270 K CA 0.101 56.392 56.287 0.007 0.000 1.028 270 K CB 0.354 32.865 32.500 0.020 0.000 0.919 270 K HN 0.436 nan 8.250 nan 0.000 0.474 271 G N 5.844 114.638 108.800 -0.010 0.000 4.486 271 G HA2 0.161 4.121 3.960 0.000 0.000 0.306 271 G HA3 0.161 4.121 3.960 0.000 0.000 0.306 271 G C -0.181 174.720 174.900 0.002 0.000 1.331 271 G CA -0.482 44.628 45.100 0.017 0.000 1.113 271 G HN 0.487 nan 8.290 nan 0.000 0.594 272 L N 3.003 124.212 121.223 -0.024 0.000 2.536 272 L HA 0.083 4.423 4.340 0.000 0.000 0.282 272 L C 2.154 179.011 176.870 -0.022 0.000 1.174 272 L CA 0.613 55.430 54.840 -0.038 0.000 0.989 272 L CB -0.254 41.760 42.059 -0.075 0.000 1.311 272 L HN 0.444 nan 8.230 nan 0.000 0.455 273 T N 1.042 115.608 114.554 0.021 0.000 2.849 273 T HA -0.153 4.197 4.350 0.000 0.000 0.270 273 T C 0.425 175.186 174.700 0.102 0.000 1.066 273 T CA 0.817 62.943 62.100 0.043 0.000 1.130 273 T CB -0.001 68.901 68.868 0.057 0.000 0.864 273 T HN 0.225 nan 8.240 nan 0.000 0.481 274 F N 0.430 120.342 119.950 -0.063 0.000 2.628 274 F HA 0.531 5.059 4.527 0.000 0.000 0.309 274 F C -2.289 173.483 175.800 -0.047 0.000 1.108 274 F CA -1.840 56.114 58.000 -0.077 0.000 0.971 274 F CB 2.212 41.167 39.000 -0.076 0.000 1.279 274 F HN -0.103 nan 8.300 nan 0.000 0.441 275 D N 1.978 121.618 120.400 -1.266 0.000 2.421 275 D HA 0.239 4.880 4.640 0.000 0.000 0.254 275 D C 0.104 175.865 176.300 -0.899 0.000 1.238 275 D CA 0.063 53.623 54.000 -0.735 0.000 0.919 275 D CB 1.575 42.124 40.800 -0.418 0.000 1.152 275 D HN 0.466 nan 8.370 nan 0.000 0.552 276 S N 1.841 117.292 115.700 -0.416 0.000 2.558 276 S HA 0.308 4.778 4.470 0.000 0.000 0.217 276 S C 1.651 176.224 174.600 -0.045 0.000 0.975 276 S CA 0.683 58.844 58.200 -0.065 0.000 0.912 276 S CB 0.316 63.645 63.200 0.214 0.000 0.776 276 S HN 0.789 nan 8.310 nan 0.000 0.526 277 G N 0.690 109.447 108.800 -0.071 0.000 2.284 277 G HA2 0.136 4.096 3.960 0.000 0.000 0.230 277 G HA3 0.136 4.096 3.960 0.000 0.000 0.230 277 G C 1.180 176.086 174.900 0.012 0.000 1.021 277 G CA 0.279 45.362 45.100 -0.028 0.000 0.619 277 G HN 1.859 nan 8.290 nan 0.000 0.510 278 G N 0.126 108.949 108.800 0.038 0.000 2.499 278 G HA2 -0.075 3.886 3.960 0.000 0.000 0.232 278 G HA3 -0.075 3.886 3.960 0.000 0.000 0.232 278 G C 0.835 175.747 174.900 0.020 0.000 1.251 278 G CA 0.349 45.487 45.100 0.064 0.000 0.917 278 G HN 0.971 nan 8.290 nan 0.000 0.580 279 I N 1.410 121.970 120.570 -0.016 0.000 2.264 279 I HA -0.075 4.095 4.170 0.000 0.000 0.248 279 I C 2.240 178.330 176.117 -0.045 0.000 1.111 279 I CA 2.128 63.406 61.300 -0.037 0.000 1.382 279 I CB -1.335 36.620 38.000 -0.074 0.000 1.060 279 I HN 0.362 nan 8.210 nan 0.000 0.418 280 S N 1.936 117.596 115.700 -0.067 0.000 4.085 280 S HA 0.185 4.655 4.470 0.000 0.000 0.189 280 S C 0.620 175.205 174.600 -0.025 0.000 1.392 280 S CA -0.236 57.933 58.200 -0.052 0.000 0.972 280 S CB -0.975 62.183 63.200 -0.069 0.000 1.482 280 S HN 0.206 nan 8.310 nan 0.000 0.446 281 I N 2.272 122.836 120.570 -0.010 0.000 2.845 281 I HA -0.059 4.111 4.170 0.000 0.000 0.296 281 I C 0.613 176.735 176.117 0.008 0.000 1.216 281 I CA 0.288 61.592 61.300 0.007 0.000 1.438 281 I CB 0.452 38.463 38.000 0.019 0.000 1.342 281 I HN 0.294 nan 8.210 nan 0.000 0.577 282 K N 7.260 127.668 120.400 0.013 0.000 2.138 282 K HA 0.318 4.638 4.320 0.000 0.000 0.251 282 K C -2.213 174.405 176.600 0.030 0.000 1.015 282 K CA -1.172 55.124 56.287 0.016 0.000 0.917 282 K CB 0.069 32.574 32.500 0.008 0.000 1.021 282 K HN 0.408 nan 8.250 nan 0.000 0.485 283 P HA 0.107 nan 4.420 nan 0.000 0.274 283 P C -0.003 177.325 177.300 0.047 0.000 1.246 283 P CA -0.242 62.879 63.100 0.035 0.000 0.795 283 P CB 0.814 32.534 31.700 0.033 0.000 1.006 284 S N -0.851 114.875 115.700 0.044 0.000 2.355 284 S HA -0.111 4.359 4.470 0.000 0.000 0.222 284 S C 0.667 175.299 174.600 0.054 0.000 1.031 284 S CA 0.936 59.165 58.200 0.048 0.000 0.993 284 S CB -0.606 62.615 63.200 0.036 0.000 0.859 284 S HN 0.565 nan 8.310 nan 0.000 0.453 285 E N 1.192 121.421 120.200 0.049 0.000 2.729 285 E HA 0.219 4.569 4.350 0.000 0.000 0.246 285 E C 0.952 177.595 176.600 0.072 0.000 0.984 285 E CA 0.655 57.088 56.400 0.054 0.000 0.951 285 E CB -0.547 29.182 29.700 0.049 0.000 0.914 285 E HN 0.406 nan 8.360 nan 0.000 0.509 286 G N 4.734 113.579 108.800 0.076 0.000 2.258 286 G HA2 -0.365 3.595 3.960 0.000 0.000 0.274 286 G HA3 -0.365 3.595 3.960 0.000 0.000 0.274 286 G C 0.807 175.769 174.900 0.103 0.000 1.021 286 G CA 0.620 45.778 45.100 0.096 0.000 0.798 286 G HN 0.617 nan 8.290 nan 0.000 0.507 287 M N 0.593 120.252 119.600 0.098 0.000 2.557 287 M HA -0.024 4.457 4.480 0.000 0.000 0.259 287 M C 2.353 178.757 176.300 0.175 0.000 1.086 287 M CA 1.932 57.309 55.300 0.127 0.000 1.096 287 M CB -0.261 32.434 32.600 0.159 0.000 1.424 287 M HN 0.533 nan 8.290 nan 0.000 0.488 288 D N -0.129 120.333 120.400 0.103 0.000 2.218 288 D HA -0.229 4.411 4.640 0.000 0.000 0.204 288 D C 0.855 177.137 176.300 -0.029 0.000 0.976 288 D CA 1.084 55.114 54.000 0.050 0.000 0.853 288 D CB -0.689 40.099 40.800 -0.020 0.000 0.939 288 D HN 0.521 nan 8.370 nan 0.000 0.481 289 E N -0.244 119.935 120.200 -0.035 0.000 2.472 289 E HA -0.042 4.308 4.350 0.000 0.000 0.200 289 E C 1.611 177.992 176.600 -0.365 0.000 1.046 289 E CA 0.152 56.443 56.400 -0.181 0.000 0.871 289 E CB -0.078 29.671 29.700 0.082 0.000 0.806 289 E HN 0.291 nan 8.360 nan 0.000 0.533 290 M N 0.923 120.413 119.600 -0.183 0.000 2.659 290 M HA -0.065 4.415 4.480 0.000 0.000 0.243 290 M C 1.802 177.917 176.300 -0.309 0.000 1.111 290 M CA 0.993 56.096 55.300 -0.329 0.000 1.070 290 M CB -0.516 31.753 32.600 -0.551 0.000 1.525 290 M HN 0.091 nan 8.290 nan 0.000 0.517 291 K N -0.826 119.424 120.400 -0.250 0.000 2.365 291 K HA -0.125 4.195 4.320 0.000 0.000 0.199 291 K C 0.704 177.059 176.600 -0.410 0.000 1.045 291 K CA 1.065 57.204 56.287 -0.245 0.000 0.962 291 K CB -0.308 31.958 32.500 -0.389 0.000 0.759 291 K HN 0.192 nan 8.250 nan 0.000 0.469 292 Y N 1.512 121.542 120.300 -0.449 0.000 2.471 292 Y HA 0.069 4.619 4.550 0.000 0.000 0.286 292 Y C 0.892 176.594 175.900 -0.330 0.000 1.188 292 Y CA -0.293 57.500 58.100 -0.513 0.000 1.286 292 Y CB -0.074 37.710 38.460 -1.127 0.000 1.072 292 Y HN 0.160 nan 8.280 nan 0.000 0.517 293 D N 0.296 120.604 120.400 -0.154 0.000 2.352 293 D HA -0.049 4.591 4.640 0.000 0.000 0.232 293 D C 1.122 177.420 176.300 -0.004 0.000 1.055 293 D CA 0.563 54.528 54.000 -0.058 0.000 0.891 293 D CB 0.053 40.773 40.800 -0.133 0.000 0.897 293 D HN 0.296 nan 8.370 nan 0.000 0.529 294 M N -2.739 116.868 119.600 0.012 0.000 2.412 294 M HA 0.319 4.799 4.480 0.000 0.000 0.315 294 M C 1.090 177.436 176.300 0.076 0.000 1.092 294 M CA -0.396 54.927 55.300 0.038 0.000 0.974 294 M CB -0.683 31.934 32.600 0.029 0.000 1.437 294 M HN -0.172 nan 8.290 nan 0.000 0.524 295 C N 1.221 120.587 119.300 0.109 0.000 2.422 295 C HA 0.124 4.584 4.460 0.000 0.000 0.286 295 C C 2.680 177.735 174.990 0.108 0.000 1.412 295 C CA 1.256 60.351 59.018 0.129 0.000 1.786 295 C CB -1.660 26.188 27.740 0.180 0.000 1.835 295 C HN 0.842 nan 8.230 nan 0.000 0.533 296 G N 0.497 109.357 108.800 0.099 0.000 2.404 296 G HA2 -0.001 3.959 3.960 0.000 0.000 0.215 296 G HA3 -0.001 3.959 3.960 0.000 0.000 0.215 296 G C 1.880 176.832 174.900 0.087 0.000 1.174 296 G CA 0.880 46.031 45.100 0.085 0.000 0.780 296 G HN 0.571 nan 8.290 nan 0.000 0.537 297 A N 1.141 124.013 122.820 0.087 0.000 1.933 297 A HA 0.285 4.605 4.320 0.000 0.000 0.218 297 A C 2.785 180.448 177.584 0.131 0.000 1.175 297 A CA 2.140 54.238 52.037 0.101 0.000 0.628 297 A CB -0.704 18.349 19.000 0.088 0.000 0.814 297 A HN 0.735 nan 8.150 nan 0.000 0.444 298 A N 0.027 122.918 122.820 0.118 0.000 1.877 298 A HA 0.119 4.439 4.320 0.000 0.000 0.216 298 A C 2.531 180.212 177.584 0.162 0.000 1.186 298 A CA 2.247 54.365 52.037 0.136 0.000 0.620 298 A CB -1.096 17.971 19.000 0.112 0.000 0.822 298 A HN 1.067 nan 8.150 nan 0.000 0.443 299 A N -0.705 122.184 122.820 0.115 0.000 1.902 299 A HA 0.010 4.330 4.320 0.000 0.000 0.217 299 A C 2.235 179.868 177.584 0.083 0.000 1.181 299 A CA 1.770 53.860 52.037 0.088 0.000 0.623 299 A CB -0.965 18.070 19.000 0.057 0.000 0.818 299 A HN 0.405 nan 8.150 nan 0.000 0.443 300 V N -1.289 118.678 119.914 0.089 0.000 2.343 300 V HA -0.293 3.827 4.120 0.000 0.000 0.247 300 V C 2.344 178.476 176.094 0.064 0.000 1.051 300 V CA 2.161 64.500 62.300 0.065 0.000 1.036 300 V CB -1.026 30.842 31.823 0.074 0.000 0.654 300 V HN 0.732 nan 8.190 nan 0.000 0.451 301 Y N 1.811 122.124 120.300 0.022 0.000 2.145 301 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 301 Y C 2.358 178.262 175.900 0.006 0.000 1.145 301 Y CA 1.929 60.040 58.100 0.019 0.000 1.148 301 Y CB -0.872 37.610 38.460 0.037 0.000 0.981 301 Y HN 0.191 nan 8.280 nan 0.000 0.507 302 G N -0.436 108.440 108.800 0.127 0.000 2.418 302 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 302 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 302 G C 1.682 176.528 174.900 -0.091 0.000 1.158 302 G CA 1.394 46.515 45.100 0.036 0.000 0.771 302 G HN 0.386 nan 8.290 nan 0.000 0.545 303 V N 1.274 121.146 119.914 -0.071 0.000 2.343 303 V HA -0.180 3.941 4.120 0.000 0.000 0.247 303 V C 2.958 178.936 176.094 -0.193 0.000 1.051 303 V CA 1.712 63.952 62.300 -0.100 0.000 1.036 303 V CB -0.339 31.453 31.823 -0.052 0.000 0.654 303 V HN 0.285 nan 8.190 nan 0.000 0.451 304 M N -0.604 118.855 119.600 -0.235 0.000 2.159 304 M HA -0.139 4.341 4.480 0.000 0.000 0.263 304 M C 2.287 178.332 176.300 -0.424 0.000 1.063 304 M CA 1.582 56.692 55.300 -0.317 0.000 1.110 304 M CB -1.290 31.144 32.600 -0.278 0.000 1.374 304 M HN 0.286 nan 8.290 nan 0.000 0.411 305 R N 0.007 120.237 120.500 -0.450 0.000 2.081 305 R HA -0.145 4.196 4.340 0.000 0.000 0.235 305 R C 2.260 178.369 176.300 -0.319 0.000 1.131 305 R CA 1.253 57.116 56.100 -0.396 0.000 0.960 305 R CB -0.190 29.931 30.300 -0.298 0.000 0.856 305 R HN 0.266 nan 8.270 nan 0.000 0.436 306 M N 0.526 119.978 119.600 -0.247 0.000 2.099 306 M HA -0.120 4.360 4.480 0.000 0.000 0.262 306 M C 2.046 178.179 176.300 -0.279 0.000 1.067 306 M CA 1.499 56.682 55.300 -0.195 0.000 1.124 306 M CB -0.561 31.956 32.600 -0.138 0.000 1.353 306 M HN 0.149 nan 8.290 nan 0.000 0.410 307 V N 1.153 120.840 119.914 -0.378 0.000 2.759 307 V HA -0.139 3.981 4.120 0.000 0.000 0.256 307 V C 2.407 178.072 176.094 -0.716 0.000 1.080 307 V CA 1.742 63.729 62.300 -0.521 0.000 1.101 307 V CB -0.797 30.647 31.823 -0.631 0.000 0.698 307 V HN 0.576 nan 8.190 nan 0.000 0.477 308 A N -0.516 121.869 122.820 -0.725 0.000 1.897 308 A HA -0.194 4.126 4.320 0.000 0.000 0.215 308 A C 2.223 179.491 177.584 -0.526 0.000 1.181 308 A CA 1.671 53.222 52.037 -0.810 0.000 0.620 308 A CB -0.538 17.625 19.000 -1.395 0.000 0.821 308 A HN 0.688 nan 8.150 nan 0.000 0.443 309 E N -0.027 119.959 120.200 -0.356 0.000 2.047 309 E HA -0.121 4.229 4.350 0.000 0.000 0.191 309 E C 1.757 178.353 176.600 -0.006 0.000 0.987 309 E CA 1.037 57.416 56.400 -0.034 0.000 0.799 309 E CB -0.192 29.516 29.700 0.014 0.000 0.752 309 E HN 0.592 nan 8.360 nan 0.000 0.449 310 L N 0.287 121.470 121.223 -0.067 0.000 2.395 310 L HA -0.019 4.321 4.340 0.000 0.000 0.218 310 L C 0.675 177.550 176.870 0.009 0.000 1.130 310 L CA 0.468 55.300 54.840 -0.013 0.000 0.826 310 L CB -0.196 41.839 42.059 -0.039 0.000 0.941 310 L HN 0.235 nan 8.230 nan 0.000 0.451 311 Q N 0.565 120.360 119.800 -0.009 0.000 2.453 311 Q HA -0.193 4.147 4.340 0.000 0.000 0.294 311 Q C -0.299 175.786 176.000 0.143 0.000 1.295 311 Q CA 0.208 56.080 55.803 0.116 0.000 0.853 311 Q CB -1.864 26.947 28.738 0.122 0.000 1.193 311 Q HN 0.477 nan 8.270 nan 0.000 0.461 312 L N 1.637 122.909 121.223 0.081 0.000 2.514 312 L HA 0.074 4.415 4.340 0.000 0.000 0.280 312 L C -1.133 175.840 176.870 0.172 0.000 1.223 312 L CA -1.063 53.826 54.840 0.081 0.000 0.864 312 L CB -0.173 41.881 42.059 -0.008 0.000 1.118 312 L HN 0.016 nan 8.230 nan 0.000 0.494 313 P HA 0.193 nan 4.420 nan 0.000 0.218 313 P C -0.717 176.615 177.300 0.054 0.000 1.793 313 P CA 0.213 63.352 63.100 0.066 0.000 0.941 313 P CB -0.360 31.361 31.700 0.035 0.000 1.919 314 I N -2.410 118.226 120.570 0.109 0.000 3.279 314 I HA 0.576 4.747 4.170 0.000 0.000 0.315 314 I C -1.077 175.105 176.117 0.108 0.000 1.187 314 I CA -1.468 59.879 61.300 0.078 0.000 0.953 314 I CB 2.131 40.166 38.000 0.059 0.000 1.279 314 I HN -0.281 nan 8.210 nan 0.000 0.465 315 N N 1.826 120.560 118.700 0.058 0.000 2.392 315 N HA 0.655 5.395 4.740 0.000 0.000 0.283 315 N C -1.206 174.354 175.510 0.083 0.000 1.003 315 N CA -0.337 52.737 53.050 0.039 0.000 0.892 315 N CB 2.539 41.006 38.487 -0.034 0.000 1.193 315 N HN 0.459 nan 8.380 nan 0.000 0.487 316 V N 2.814 122.817 119.914 0.150 0.000 2.760 316 V HA 0.552 4.672 4.120 0.000 0.000 0.309 316 V C -0.156 175.950 176.094 0.020 0.000 1.077 316 V CA -0.720 61.628 62.300 0.080 0.000 0.910 316 V CB 2.291 34.158 31.823 0.073 0.000 1.008 316 V HN 0.478 nan 8.190 nan 0.000 0.424 317 I N 3.044 123.576 120.570 -0.064 0.000 2.418 317 I HA 0.656 4.826 4.170 0.000 0.000 0.287 317 I C 0.511 176.588 176.117 -0.067 0.000 1.008 317 I CA -0.372 60.846 61.300 -0.136 0.000 1.104 317 I CB 2.054 39.830 38.000 -0.374 0.000 1.264 317 I HN 0.768 nan 8.210 nan 0.000 0.438 318 G N 5.818 114.598 108.800 -0.033 0.000 2.368 318 G HA2 0.593 4.553 3.960 0.000 0.000 0.320 318 G HA3 0.593 4.553 3.960 0.000 0.000 0.320 318 G C -0.868 174.059 174.900 0.044 0.000 1.158 318 G CA -0.329 44.776 45.100 0.008 0.000 0.912 318 G HN 0.320 nan 8.290 nan 0.000 0.456 319 V N 3.607 123.567 119.914 0.076 0.000 2.398 319 V HA 0.407 4.527 4.120 0.000 0.000 0.286 319 V C 0.014 176.171 176.094 0.105 0.000 1.026 319 V CA -0.625 61.740 62.300 0.108 0.000 0.868 319 V CB 1.480 33.392 31.823 0.148 0.000 0.982 319 V HN 0.593 nan 8.190 nan 0.000 0.443 320 L N 4.598 125.886 121.223 0.108 0.000 2.283 320 L HA 0.627 4.968 4.340 0.000 0.000 0.281 320 L C 0.526 177.461 176.870 0.107 0.000 1.033 320 L CA -0.521 54.383 54.840 0.106 0.000 0.848 320 L CB 1.381 43.509 42.059 0.116 0.000 1.226 320 L HN 0.711 nan 8.230 nan 0.000 0.429 321 A N 2.965 125.839 122.820 0.089 0.000 2.807 321 A HA 0.556 4.876 4.320 0.000 0.000 0.307 321 A C 0.749 178.377 177.584 0.072 0.000 1.532 321 A CA -0.265 51.829 52.037 0.095 0.000 1.215 321 A CB -0.248 18.719 19.000 -0.055 0.000 1.127 321 A HN 0.738 nan 8.150 nan 0.000 0.543 322 G N -0.048 108.846 108.800 0.157 0.000 2.415 322 G HA2 0.471 4.431 3.960 0.000 0.000 0.269 322 G HA3 0.471 4.431 3.960 0.000 0.000 0.269 322 G C -0.463 174.536 174.900 0.166 0.000 1.209 322 G CA -0.061 45.113 45.100 0.122 0.000 0.835 322 G HN 1.049 nan 8.290 nan 0.000 0.534 323 C N 1.112 120.466 119.300 0.090 0.000 3.292 323 C HA 0.695 5.155 4.460 0.000 0.000 0.338 323 C C -1.264 173.753 174.990 0.046 0.000 1.323 323 C CA -0.751 58.321 59.018 0.090 0.000 1.232 323 C CB 1.422 29.181 27.740 0.031 0.000 1.517 323 C HN 0.903 nan 8.230 nan 0.000 0.470 324 E N 2.232 122.462 120.200 0.049 0.000 2.275 324 E HA 0.407 4.757 4.350 0.000 0.000 0.270 324 E C -1.538 175.091 176.600 0.048 0.000 0.882 324 E CA -0.323 56.112 56.400 0.060 0.000 0.758 324 E CB 1.419 31.172 29.700 0.088 0.000 1.195 324 E HN 0.585 nan 8.360 nan 0.000 0.419 325 N N 5.098 123.820 118.700 0.038 0.000 2.546 325 N HA 0.257 4.997 4.740 0.000 0.000 0.238 325 N C -1.254 174.314 175.510 0.095 0.000 0.984 325 N CA -0.208 52.872 53.050 0.050 0.000 0.935 325 N CB 0.520 39.017 38.487 0.018 0.000 1.122 325 N HN 0.411 nan 8.380 nan 0.000 0.510 326 M N 3.298 122.966 119.600 0.115 0.000 2.535 326 M HA 0.538 5.018 4.480 0.000 0.000 0.314 326 M C -2.421 173.945 176.300 0.109 0.000 1.153 326 M CA -2.127 53.246 55.300 0.123 0.000 0.924 326 M CB 1.721 34.386 32.600 0.108 0.000 1.710 326 M HN 0.325 nan 8.290 nan 0.000 0.451 327 P HA 0.711 nan 4.420 nan 0.000 0.279 327 P C -0.381 176.954 177.300 0.059 0.000 1.252 327 P CA -0.004 63.137 63.100 0.069 0.000 0.811 327 P CB 1.683 33.415 31.700 0.053 0.000 1.035 328 G N -0.784 108.046 108.800 0.049 0.000 2.336 328 G HA2 0.307 4.267 3.960 0.000 0.000 0.300 328 G HA3 0.307 4.267 3.960 0.000 0.000 0.300 328 G C 0.548 175.470 174.900 0.037 0.000 1.375 328 G CA -0.158 44.966 45.100 0.040 0.000 0.885 328 G HN 0.474 nan 8.290 nan 0.000 0.599 329 G N -0.871 107.946 108.800 0.029 0.000 2.527 329 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 329 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 329 G C 1.169 176.088 174.900 0.032 0.000 1.117 329 G CA 1.066 46.181 45.100 0.025 0.000 0.759 329 G HN 0.601 nan 8.290 nan 0.000 0.556 330 R N -0.348 120.177 120.500 0.042 0.000 2.543 330 R HA 0.434 4.775 4.340 0.000 0.000 0.323 330 R C 0.679 177.026 176.300 0.077 0.000 1.002 330 R CA -0.066 56.063 56.100 0.050 0.000 1.106 330 R CB 0.853 31.178 30.300 0.041 0.000 1.280 330 R HN 0.226 nan 8.270 nan 0.000 0.549 331 A N 1.309 124.184 122.820 0.092 0.000 2.351 331 A HA 0.264 4.584 4.320 0.000 0.000 0.257 331 A C -0.139 177.575 177.584 0.217 0.000 1.087 331 A CA -0.483 51.651 52.037 0.161 0.000 0.798 331 A CB 0.043 19.132 19.000 0.148 0.000 1.033 331 A HN 0.289 nan 8.150 nan 0.000 0.488 332 Y N 0.327 120.638 120.300 0.018 0.000 2.330 332 Y HA 0.609 5.159 4.550 0.000 0.000 0.341 332 Y C 0.120 176.024 175.900 0.008 0.000 1.278 332 Y CA -1.259 56.851 58.100 0.016 0.000 1.453 332 Y CB 0.176 38.650 38.460 0.024 0.000 1.342 332 Y HN 0.693 nan 8.280 nan 0.000 0.590 333 R N 0.425 120.847 120.500 -0.130 0.000 2.888 333 R HA 0.595 4.936 4.340 0.000 0.000 0.266 333 R C -3.044 173.102 176.300 -0.256 0.000 1.020 333 R CA -2.450 53.514 56.100 -0.227 0.000 0.963 333 R CB 0.163 30.403 30.300 -0.100 0.000 1.197 333 R HN 0.367 nan 8.270 nan 0.000 0.481 334 P HA 0.107 nan 4.420 nan 0.000 0.268 334 P C 0.427 177.657 177.300 -0.117 0.000 1.204 334 P CA 1.074 64.076 63.100 -0.164 0.000 0.768 334 P CB 0.783 32.408 31.700 -0.124 0.000 0.842 335 G N 2.184 110.927 108.800 -0.094 0.000 2.284 335 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 335 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 335 G C -0.000 174.860 174.900 -0.067 0.000 1.009 335 G CA -0.377 44.663 45.100 -0.099 0.000 0.625 335 G HN 0.495 nan 8.290 nan 0.000 0.501 336 D N 0.470 120.848 120.400 -0.036 0.000 2.449 336 D HA 0.431 5.071 4.640 0.000 0.000 0.236 336 D C 0.344 176.678 176.300 0.056 0.000 1.149 336 D CA 0.385 54.396 54.000 0.018 0.000 0.878 336 D CB 1.630 42.472 40.800 0.070 0.000 1.198 336 D HN 0.257 nan 8.370 nan 0.000 0.446 337 V N 3.566 123.520 119.914 0.067 0.000 2.350 337 V HA 0.187 4.307 4.120 0.000 0.000 0.285 337 V C -0.355 175.803 176.094 0.107 0.000 1.014 337 V CA -0.833 61.525 62.300 0.097 0.000 0.831 337 V CB 1.246 33.123 31.823 0.090 0.000 1.000 337 V HN 0.280 nan 8.190 nan 0.000 0.433 338 L N 4.050 125.358 121.223 0.142 0.000 2.343 338 L HA 0.562 4.902 4.340 0.000 0.000 0.275 338 L C 0.675 177.636 176.870 0.152 0.000 1.056 338 L CA 0.183 55.112 54.840 0.148 0.000 0.804 338 L CB 1.536 43.704 42.059 0.181 0.000 1.203 338 L HN 0.546 nan 8.230 nan 0.000 0.440 339 T N 1.411 116.055 114.554 0.151 0.000 2.801 339 T HA 0.349 4.699 4.350 0.000 0.000 0.306 339 T C 0.437 175.273 174.700 0.226 0.000 1.020 339 T CA -0.569 61.630 62.100 0.167 0.000 0.948 339 T CB 0.416 69.365 68.868 0.136 0.000 0.962 339 T HN 0.761 nan 8.240 nan 0.000 0.465 340 T N 1.492 116.167 114.554 0.201 0.000 2.813 340 T HA 0.213 4.563 4.350 0.000 0.000 0.297 340 T C 1.696 176.486 174.700 0.151 0.000 1.036 340 T CA -0.756 61.451 62.100 0.179 0.000 1.044 340 T CB 0.604 69.616 68.868 0.240 0.000 0.993 340 T HN 0.560 nan 8.240 nan 0.000 0.535 341 M N 1.646 121.300 119.600 0.089 0.000 2.195 341 M HA -0.165 4.315 4.480 0.000 0.000 0.260 341 M C 2.207 178.562 176.300 0.091 0.000 1.066 341 M CA 2.341 57.676 55.300 0.057 0.000 1.089 341 M CB -0.526 32.100 32.600 0.043 0.000 1.377 341 M HN 0.918 nan 8.290 nan 0.000 0.411 342 S N -1.076 114.712 115.700 0.147 0.000 2.474 342 S HA 0.094 4.564 4.470 0.000 0.000 0.235 342 S C 1.588 176.230 174.600 0.070 0.000 0.997 342 S CA 0.996 59.266 58.200 0.118 0.000 0.949 342 S CB -0.336 62.972 63.200 0.179 0.000 0.766 342 S HN 0.822 nan 8.310 nan 0.000 0.517 343 G N 0.163 109.022 108.800 0.097 0.000 2.254 343 G HA2 -0.233 3.727 3.960 0.000 0.000 0.225 343 G HA3 -0.233 3.727 3.960 0.000 0.000 0.225 343 G C -0.076 174.861 174.900 0.062 0.000 1.003 343 G CA -0.012 45.130 45.100 0.070 0.000 0.622 343 G HN 0.609 nan 8.290 nan 0.000 0.507 344 Q N 1.735 121.569 119.800 0.057 0.000 2.352 344 Q HA 0.478 4.818 4.340 0.000 0.000 0.260 344 Q C 0.620 176.679 176.000 0.097 0.000 0.976 344 Q CA 0.731 56.546 55.803 0.020 0.000 0.881 344 Q CB 0.754 29.428 28.738 -0.108 0.000 1.235 344 Q HN 0.529 nan 8.270 nan 0.000 0.419 345 T N -1.728 112.874 114.554 0.079 0.000 2.907 345 T HA 0.592 4.942 4.350 0.000 0.000 0.284 345 T C -0.260 174.532 174.700 0.152 0.000 1.004 345 T CA -0.826 61.346 62.100 0.119 0.000 1.063 345 T CB 1.109 70.035 68.868 0.097 0.000 0.992 345 T HN 0.271 nan 8.240 nan 0.000 0.483 346 V N 2.248 122.282 119.914 0.201 0.000 2.525 346 V HA 0.416 4.536 4.120 0.000 0.000 0.299 346 V C -0.035 176.191 176.094 0.220 0.000 1.034 346 V CA -0.920 61.537 62.300 0.261 0.000 0.863 346 V CB 1.527 33.580 31.823 0.383 0.000 0.999 346 V HN 1.068 nan 8.190 nan 0.000 0.423 347 E N 3.895 124.219 120.200 0.206 0.000 2.259 347 E HA 0.458 4.808 4.350 0.000 0.000 0.281 347 E C -1.106 175.577 176.600 0.139 0.000 1.027 347 E CA -0.496 56.004 56.400 0.165 0.000 0.838 347 E CB 1.671 31.483 29.700 0.187 0.000 1.066 347 E HN 0.487 nan 8.360 nan 0.000 0.401 348 V N 7.312 127.281 119.914 0.091 0.000 2.368 348 V HA 0.070 4.190 4.120 0.000 0.000 0.266 348 V C 1.036 177.120 176.094 -0.017 0.000 1.045 348 V CA -0.085 62.238 62.300 0.037 0.000 0.899 348 V CB 0.790 32.612 31.823 -0.001 0.000 1.006 348 V HN 0.828 nan 8.190 nan 0.000 0.470 349 L N 2.988 124.205 121.223 -0.010 0.000 2.354 349 L HA 0.304 4.644 4.340 0.000 0.000 0.212 349 L C 0.914 177.749 176.870 -0.058 0.000 1.091 349 L CA 0.594 55.421 54.840 -0.021 0.000 0.828 349 L CB 0.191 42.257 42.059 0.012 0.000 0.973 349 L HN 0.640 nan 8.230 nan 0.000 0.461 350 N N -0.501 118.154 118.700 -0.075 0.000 2.454 350 N HA 0.066 4.806 4.740 0.000 0.000 0.291 350 N C 0.541 175.979 175.510 -0.120 0.000 1.079 350 N CA 0.137 53.133 53.050 -0.089 0.000 0.893 350 N CB 1.897 40.353 38.487 -0.053 0.000 1.512 350 N HN -0.065 nan 8.380 nan 0.000 0.497 351 T N -0.912 113.529 114.554 -0.189 0.000 3.072 351 T HA -0.061 4.290 4.350 0.000 0.000 0.266 351 T C 0.966 175.671 174.700 0.010 0.000 1.127 351 T CA 0.749 62.715 62.100 -0.224 0.000 1.107 351 T CB 0.094 68.704 68.868 -0.430 0.000 0.910 351 T HN 0.349 nan 8.240 nan 0.000 0.513 352 D N 1.717 122.104 120.400 -0.021 0.000 2.349 352 D HA 0.205 4.845 4.640 0.000 0.000 0.224 352 D C 1.092 177.383 176.300 -0.015 0.000 1.029 352 D CA 0.124 54.117 54.000 -0.010 0.000 0.879 352 D CB -0.272 40.514 40.800 -0.024 0.000 0.906 352 D HN 0.543 nan 8.370 nan 0.000 0.528 353 A N 1.026 123.833 122.820 -0.022 0.000 3.282 353 A HA 0.163 4.483 4.320 0.000 0.000 0.287 353 A C 1.383 178.934 177.584 -0.054 0.000 1.366 353 A CA -0.386 51.615 52.037 -0.060 0.000 1.069 353 A CB -0.173 18.768 19.000 -0.098 0.000 1.109 353 A HN 0.168 nan 8.150 nan 0.000 0.638 354 E N 0.167 120.365 120.200 -0.004 0.000 2.190 354 E HA -0.035 4.315 4.350 0.000 0.000 0.191 354 E C 1.551 178.100 176.600 -0.085 0.000 0.978 354 E CA 1.254 57.659 56.400 0.009 0.000 0.839 354 E CB -0.892 28.839 29.700 0.052 0.000 0.787 354 E HN 0.366 nan 8.360 nan 0.000 0.473 355 G N 2.738 111.487 108.800 -0.085 0.000 2.442 355 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 355 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 355 G C 1.879 176.713 174.900 -0.110 0.000 1.141 355 G CA 1.309 46.351 45.100 -0.096 0.000 0.763 355 G HN 0.470 nan 8.290 nan 0.000 0.554 356 R N 0.123 120.545 120.500 -0.131 0.000 2.189 356 R HA 0.206 4.546 4.340 0.000 0.000 0.218 356 R C 2.111 178.360 176.300 -0.084 0.000 1.074 356 R CA 0.749 56.773 56.100 -0.127 0.000 0.991 356 R CB -0.501 29.601 30.300 -0.329 0.000 0.883 356 R HN 0.385 nan 8.270 nan 0.000 0.457 357 L N 0.794 121.941 121.223 -0.126 0.000 2.240 357 L HA 0.007 4.347 4.340 0.000 0.000 0.211 357 L C 2.250 179.043 176.870 -0.128 0.000 1.106 357 L CA 0.245 55.049 54.840 -0.060 0.000 0.793 357 L CB -0.059 41.987 42.059 -0.022 0.000 0.927 357 L HN -0.006 nan 8.230 nan 0.000 0.446 358 V N 0.060 119.834 119.914 -0.234 0.000 2.346 358 V HA -0.190 3.930 4.120 0.000 0.000 0.244 358 V C 2.320 178.213 176.094 -0.334 0.000 1.037 358 V CA 1.280 63.291 62.300 -0.482 0.000 1.029 358 V CB -0.147 31.268 31.823 -0.680 0.000 0.663 358 V HN 0.300 nan 8.190 nan 0.000 0.454 359 L N 0.627 121.728 121.223 -0.204 0.000 2.131 359 L HA -0.219 4.121 4.340 0.000 0.000 0.210 359 L C 2.795 179.596 176.870 -0.114 0.000 1.092 359 L CA 1.726 56.506 54.840 -0.099 0.000 0.759 359 L CB -0.935 41.114 42.059 -0.016 0.000 0.903 359 L HN 0.647 nan 8.230 nan 0.000 0.435 360 C N -1.525 117.621 119.300 -0.255 0.000 2.429 360 C HA -0.112 4.348 4.460 0.000 0.000 0.277 360 C C 2.218 176.985 174.990 -0.372 0.000 1.262 360 C CA 0.360 58.984 59.018 -0.656 0.000 1.733 360 C CB -0.905 25.866 27.740 -1.615 0.000 2.010 360 C HN 0.465 nan 8.230 nan 0.000 0.483 361 D N 1.250 121.547 120.400 -0.172 0.000 2.144 361 D HA -0.044 4.596 4.640 0.000 0.000 0.200 361 D C 2.418 178.784 176.300 0.111 0.000 0.978 361 D CA 1.214 55.216 54.000 0.003 0.000 0.833 361 D CB -0.273 40.575 40.800 0.081 0.000 0.961 361 D HN 0.461 nan 8.370 nan 0.000 0.470 362 V N 0.926 120.912 119.914 0.121 0.000 2.427 362 V HA -0.159 3.961 4.120 0.000 0.000 0.248 362 V C 2.550 178.789 176.094 0.241 0.000 1.051 362 V CA 0.916 63.332 62.300 0.193 0.000 1.048 362 V CB -0.357 31.557 31.823 0.151 0.000 0.666 362 V HN 0.189 nan 8.190 nan 0.000 0.456 363 L N -0.367 120.957 121.223 0.167 0.000 2.141 363 L HA -0.142 4.198 4.340 0.000 0.000 0.209 363 L C 2.560 179.594 176.870 0.272 0.000 1.094 363 L CA 1.623 56.603 54.840 0.234 0.000 0.763 363 L CB -0.745 41.398 42.059 0.140 0.000 0.908 363 L HN 0.347 nan 8.230 nan 0.000 0.437 364 T N -1.542 113.127 114.554 0.191 0.000 2.770 364 T HA -0.207 4.143 4.350 0.000 0.000 0.263 364 T C 1.675 176.473 174.700 0.164 0.000 1.039 364 T CA 1.053 63.252 62.100 0.165 0.000 1.142 364 T CB -0.323 68.629 68.868 0.140 0.000 0.868 364 T HN 0.286 nan 8.240 nan 0.000 0.435 365 Y N 2.725 123.059 120.300 0.057 0.000 2.102 365 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 365 Y C 2.319 178.202 175.900 -0.028 0.000 1.178 365 Y CA 1.645 59.750 58.100 0.008 0.000 1.146 365 Y CB -0.618 37.864 38.460 0.036 0.000 0.968 365 Y HN 0.103 nan 8.280 nan 0.000 0.504 366 V N 0.335 120.365 119.914 0.193 0.000 3.241 366 V HA -0.186 3.934 4.120 0.000 0.000 0.269 366 V C 1.737 177.857 176.094 0.043 0.000 1.151 366 V CA 1.746 64.144 62.300 0.164 0.000 1.158 366 V CB -1.192 30.843 31.823 0.354 0.000 0.764 366 V HN 0.678 nan 8.190 nan 0.000 0.508 367 E N 2.696 122.944 120.200 0.079 0.000 2.338 367 E HA -0.266 4.084 4.350 0.000 0.000 0.197 367 E C 2.151 178.707 176.600 -0.074 0.000 1.007 367 E CA 1.080 57.563 56.400 0.138 0.000 0.849 367 E CB -0.509 29.318 29.700 0.212 0.000 0.774 367 E HN 0.826 nan 8.360 nan 0.000 0.506 368 R N 0.527 120.822 120.500 -0.342 0.000 2.237 368 R HA -0.074 4.266 4.340 0.000 0.000 0.219 368 R C 0.875 176.940 176.300 -0.392 0.000 1.080 368 R CA 1.036 56.865 56.100 -0.452 0.000 0.995 368 R CB -0.443 29.424 30.300 -0.721 0.000 0.875 368 R HN 0.134 nan 8.270 nan 0.000 0.462 369 F N 1.759 121.658 119.950 -0.084 0.000 2.797 369 F HA 0.226 4.753 4.527 0.000 0.000 0.302 369 F C -0.062 175.719 175.800 -0.033 0.000 1.130 369 F CA -0.384 57.583 58.000 -0.055 0.000 1.387 369 F CB -0.224 38.748 39.000 -0.047 0.000 1.107 369 F HN 0.031 nan 8.300 nan 0.000 0.577 370 E N 0.383 120.649 120.200 0.109 0.000 2.183 370 E HA -0.204 4.146 4.350 0.000 0.000 0.196 370 E C -2.323 174.327 176.600 0.083 0.000 1.364 370 E CA -0.231 56.221 56.400 0.087 0.000 0.700 370 E CB -1.502 28.234 29.700 0.061 0.000 1.106 370 E HN 0.240 nan 8.360 nan 0.000 0.347 371 P HA -0.082 nan 4.420 nan 0.000 0.269 371 P C 0.579 177.885 177.300 0.010 0.000 1.209 371 P CA 0.242 63.344 63.100 0.004 0.000 0.776 371 P CB 1.096 32.730 31.700 -0.110 0.000 0.876 372 E N 2.059 122.272 120.200 0.022 0.000 2.107 372 E HA -0.023 4.328 4.350 0.000 0.000 0.191 372 E C 0.078 176.703 176.600 0.041 0.000 0.982 372 E CA 0.781 57.202 56.400 0.035 0.000 0.809 372 E CB 0.195 29.921 29.700 0.042 0.000 0.756 372 E HN 0.589 nan 8.360 nan 0.000 0.459 373 A N -0.038 122.804 122.820 0.037 0.000 2.574 373 A HA 0.553 4.873 4.320 0.000 0.000 0.297 373 A C -1.426 176.154 177.584 -0.007 0.000 1.062 373 A CA -0.614 51.457 52.037 0.057 0.000 0.686 373 A CB 1.930 21.014 19.000 0.141 0.000 1.285 373 A HN -0.062 nan 8.150 nan 0.000 0.403 374 V N 2.312 122.225 119.914 -0.003 0.000 2.531 374 V HA 0.571 4.691 4.120 0.000 0.000 0.301 374 V C -0.717 175.458 176.094 0.134 0.000 1.034 374 V CA -0.193 62.108 62.300 0.002 0.000 0.865 374 V CB 1.479 33.197 31.823 -0.176 0.000 0.995 374 V HN 0.703 nan 8.190 nan 0.000 0.424 375 I N 4.206 124.814 120.570 0.064 0.000 2.439 375 I HA 0.402 4.572 4.170 0.000 0.000 0.285 375 I C -0.715 175.448 176.117 0.076 0.000 1.021 375 I CA -0.548 60.742 61.300 -0.017 0.000 1.091 375 I CB 2.037 39.939 38.000 -0.162 0.000 1.242 375 I HN 0.797 nan 8.210 nan 0.000 0.439 376 D N 6.062 126.559 120.400 0.162 0.000 2.253 376 D HA 0.572 5.212 4.640 0.000 0.000 0.249 376 D C -0.860 175.526 176.300 0.143 0.000 1.049 376 D CA -0.509 53.621 54.000 0.218 0.000 0.929 376 D CB 1.979 42.999 40.800 0.366 0.000 1.176 376 D HN 0.141 nan 8.370 nan 0.000 0.437 377 V N 0.427 120.414 119.914 0.122 0.000 2.482 377 V HA 0.785 4.905 4.120 0.000 0.000 0.295 377 V C -0.494 175.661 176.094 0.101 0.000 1.026 377 V CA -0.656 61.686 62.300 0.069 0.000 0.856 377 V CB 0.799 32.644 31.823 0.037 0.000 1.001 377 V HN 0.995 nan 8.190 nan 0.000 0.424 378 A N 2.579 125.464 122.820 0.108 0.000 2.547 378 A HA 0.758 5.078 4.320 0.000 0.000 0.297 378 A C -0.058 177.594 177.584 0.112 0.000 1.056 378 A CA -0.404 51.706 52.037 0.123 0.000 0.688 378 A CB 1.766 20.865 19.000 0.166 0.000 1.282 378 A HN 0.947 nan 8.150 nan 0.000 0.400 379 T N 1.290 115.920 114.554 0.127 0.000 3.455 379 T HA 0.342 4.692 4.350 0.000 0.000 0.286 379 T C 0.645 175.424 174.700 0.132 0.000 1.157 379 T CA -0.042 62.158 62.100 0.168 0.000 1.090 379 T CB -0.201 68.839 68.868 0.288 0.000 1.112 379 T HN 0.530 nan 8.240 nan 0.000 0.779 380 L N 2.913 124.204 121.223 0.112 0.000 2.200 380 L HA 0.331 4.671 4.340 0.000 0.000 0.200 380 L C 1.145 178.057 176.870 0.070 0.000 1.072 380 L CA 1.056 55.958 54.840 0.102 0.000 0.787 380 L CB 0.247 42.410 42.059 0.174 0.000 0.957 380 L HN 0.864 nan 8.230 nan 0.000 0.459 381 T N -4.811 109.777 114.554 0.056 0.000 2.912 381 T HA 0.504 4.854 4.350 0.000 0.000 0.299 381 T C 0.851 175.554 174.700 0.004 0.000 1.052 381 T CA -0.311 61.808 62.100 0.032 0.000 0.996 381 T CB 1.403 70.292 68.868 0.035 0.000 1.070 381 T HN 0.086 nan 8.240 nan 0.000 0.465 382 G N 0.842 109.644 108.800 0.004 0.000 2.422 382 G HA2 0.086 4.046 3.960 0.000 0.000 0.218 382 G HA3 0.086 4.046 3.960 0.000 0.000 0.218 382 G C 1.639 176.513 174.900 -0.044 0.000 1.140 382 G CA 0.719 45.807 45.100 -0.019 0.000 0.775 382 G HN 1.172 nan 8.290 nan 0.000 0.545 383 A N 0.092 122.898 122.820 -0.024 0.000 1.917 383 A HA -0.186 4.134 4.320 0.000 0.000 0.219 383 A C 2.571 180.123 177.584 -0.053 0.000 1.182 383 A CA 1.843 53.863 52.037 -0.027 0.000 0.633 383 A CB -1.266 17.734 19.000 -0.001 0.000 0.819 383 A HN 0.479 nan 8.150 nan 0.000 0.448 384 C N -0.953 118.314 119.300 -0.054 0.000 2.413 384 C HA -0.073 4.387 4.460 0.000 0.000 0.277 384 C C 2.729 177.631 174.990 -0.147 0.000 1.265 384 C CA 1.361 60.330 59.018 -0.082 0.000 1.752 384 C CB -1.379 26.317 27.740 -0.074 0.000 1.998 384 C HN 0.443 nan 8.230 nan 0.000 0.489 385 V N 0.710 120.513 119.914 -0.184 0.000 2.427 385 V HA -0.187 3.933 4.120 0.000 0.000 0.248 385 V C 2.218 178.144 176.094 -0.279 0.000 1.051 385 V CA 2.203 64.318 62.300 -0.307 0.000 1.048 385 V CB -0.560 31.067 31.823 -0.326 0.000 0.666 385 V HN 0.562 nan 8.190 nan 0.000 0.456 386 I N 0.175 120.639 120.570 -0.177 0.000 2.353 386 I HA -0.175 3.995 4.170 0.000 0.000 0.248 386 I C 2.604 178.643 176.117 -0.130 0.000 1.119 386 I CA 1.308 62.524 61.300 -0.140 0.000 1.417 386 I CB -0.421 37.528 38.000 -0.084 0.000 1.078 386 I HN 0.292 nan 8.210 nan 0.000 0.421 387 A N 0.427 123.179 122.820 -0.113 0.000 1.872 387 A HA -0.041 4.279 4.320 0.000 0.000 0.214 387 A C 2.016 179.521 177.584 -0.132 0.000 1.187 387 A CA 1.360 53.340 52.037 -0.096 0.000 0.614 387 A CB -0.376 18.588 19.000 -0.060 0.000 0.826 387 A HN 0.425 nan 8.150 nan 0.000 0.442 388 L N -1.828 119.297 121.223 -0.163 0.000 2.858 388 L HA 0.373 4.713 4.340 0.000 0.000 0.251 388 L C 1.265 177.977 176.870 -0.263 0.000 1.149 388 L CA 0.166 54.893 54.840 -0.189 0.000 0.955 388 L CB 0.159 42.136 42.059 -0.136 0.000 1.289 388 L HN 0.639 nan 8.230 nan 0.000 0.542 389 G N 0.384 108.980 108.800 -0.339 0.000 2.569 389 G HA2 -0.321 3.639 3.960 0.000 0.000 0.259 389 G HA3 -0.321 3.639 3.960 0.000 0.000 0.259 389 G C 0.326 174.825 174.900 -0.668 0.000 1.263 389 G CA 0.223 45.003 45.100 -0.534 0.000 0.928 389 G HN 0.308 nan 8.290 nan 0.000 0.572 390 H N 0.471 119.167 119.070 -0.623 0.000 2.553 390 H HA 0.101 4.657 4.556 0.000 0.000 0.265 390 H C 2.096 177.174 175.328 -0.416 0.000 0.964 390 H CA 1.291 57.023 56.048 -0.526 0.000 1.156 390 H CB 0.195 29.684 29.762 -0.455 0.000 1.411 390 H HN 0.603 nan 8.280 nan 0.000 0.558 391 H N -0.177 118.869 119.070 -0.041 0.000 2.486 391 H HA 0.243 4.800 4.556 0.000 0.000 0.287 391 H C 0.817 176.110 175.328 -0.058 0.000 1.010 391 H CA 0.336 56.355 56.048 -0.049 0.000 1.324 391 H CB 1.360 31.088 29.762 -0.056 0.000 1.446 391 H HN 0.167 nan 8.280 nan 0.000 0.537 392 I N 1.397 121.960 120.570 -0.012 0.000 2.545 392 I HA 0.147 4.317 4.170 0.000 0.000 0.292 392 I C -0.128 175.968 176.117 -0.036 0.000 1.040 392 I CA -0.618 60.680 61.300 -0.004 0.000 1.068 392 I CB 2.451 40.456 38.000 0.008 0.000 1.251 392 I HN -0.156 nan 8.210 nan 0.000 0.424 393 T N 3.852 118.394 114.554 -0.021 0.000 2.884 393 T HA 0.272 4.622 4.350 0.000 0.000 0.298 393 T C 0.452 175.129 174.700 -0.039 0.000 0.998 393 T CA -0.306 61.763 62.100 -0.053 0.000 1.124 393 T CB 1.017 69.847 68.868 -0.062 0.000 0.931 393 T HN 0.783 nan 8.240 nan 0.000 0.531 394 G N 2.097 110.847 108.800 -0.084 0.000 2.353 394 G HA2 0.510 4.471 3.960 0.000 0.000 0.284 394 G HA3 0.510 4.471 3.960 0.000 0.000 0.284 394 G C -0.950 173.851 174.900 -0.166 0.000 1.172 394 G CA -0.379 44.675 45.100 -0.077 0.000 0.854 394 G HN 0.575 nan 8.290 nan 0.000 0.485 395 L N 2.599 123.742 121.223 -0.133 0.000 2.365 395 L HA 0.878 5.218 4.340 0.000 0.000 0.273 395 L C -0.452 176.307 176.870 -0.184 0.000 1.000 395 L CA -0.970 53.746 54.840 -0.205 0.000 0.819 395 L CB 1.879 43.830 42.059 -0.180 0.000 1.284 395 L HN 0.546 nan 8.230 nan 0.000 0.418 396 M N 3.991 123.456 119.600 -0.225 0.000 2.619 396 M HA 0.933 5.413 4.480 0.000 0.000 0.297 396 M C -0.844 175.231 176.300 -0.376 0.000 1.229 396 M CA -0.326 54.867 55.300 -0.178 0.000 0.860 396 M CB 2.468 35.071 32.600 0.004 0.000 1.741 396 M HN 0.842 nan 8.290 nan 0.000 0.462 397 A N 1.048 123.696 122.820 -0.287 0.000 2.586 397 A HA 0.636 4.956 4.320 0.000 0.000 0.290 397 A C -1.106 176.503 177.584 0.041 0.000 1.086 397 A CA -0.731 51.112 52.037 -0.324 0.000 0.665 397 A CB 0.960 19.811 19.000 -0.247 0.000 1.279 397 A HN 0.913 nan 8.150 nan 0.000 0.423 398 N N -0.137 118.719 118.700 0.260 0.000 2.177 398 N HA 0.192 4.932 4.740 0.000 0.000 0.218 398 N C -0.383 175.278 175.510 0.252 0.000 1.182 398 N CA 0.334 53.574 53.050 0.316 0.000 0.882 398 N CB 0.229 38.984 38.487 0.447 0.000 1.052 398 N HN 0.687 nan 8.380 nan 0.000 0.519 399 H N -0.043 119.061 119.070 0.057 0.000 3.172 399 H HA 0.431 4.988 4.556 0.000 0.000 0.322 399 H C 0.134 175.410 175.328 -0.086 0.000 1.003 399 H CA -0.621 55.435 56.048 0.014 0.000 1.466 399 H CB 0.724 30.523 29.762 0.062 0.000 1.673 399 H HN -0.157 nan 8.280 nan 0.000 0.512 400 N N 4.821 123.269 118.700 -0.420 0.000 2.104 400 N HA -0.109 4.631 4.740 0.000 0.000 0.190 400 N C -1.155 173.950 175.510 -0.674 0.000 1.024 400 N CA 1.288 54.011 53.050 -0.546 0.000 0.853 400 N CB -0.882 37.338 38.487 -0.445 0.000 1.008 400 N HN 0.551 nan 8.380 nan 0.000 0.424 401 P HA -0.091 nan 4.420 nan 0.000 0.215 401 P C 1.796 179.045 177.300 -0.086 0.000 1.153 401 P CA 0.580 63.520 63.100 -0.267 0.000 0.853 401 P CB 0.008 31.604 31.700 -0.173 0.000 0.788 402 L N -0.204 121.025 121.223 0.010 0.000 2.046 402 L HA -0.107 4.233 4.340 0.000 0.000 0.208 402 L C 2.194 179.044 176.870 -0.032 0.000 1.077 402 L CA 2.090 57.002 54.840 0.121 0.000 0.747 402 L CB -1.579 40.602 42.059 0.203 0.000 0.896 402 L HN -0.120 nan 8.230 nan 0.000 0.432 403 A N -1.322 121.402 122.820 -0.161 0.000 1.902 403 A HA -0.245 4.076 4.320 0.000 0.000 0.217 403 A C 2.166 179.694 177.584 -0.093 0.000 1.181 403 A CA 1.803 53.721 52.037 -0.198 0.000 0.623 403 A CB -0.957 17.873 19.000 -0.284 0.000 0.818 403 A HN 0.663 nan 8.150 nan 0.000 0.443 404 H N -0.147 118.881 119.070 -0.070 0.000 2.389 404 H HA -0.056 4.500 4.556 0.000 0.000 0.299 404 H C 1.987 177.317 175.328 0.003 0.000 1.081 404 H CA 1.542 57.557 56.048 -0.055 0.000 1.345 404 H CB -0.452 29.276 29.762 -0.056 0.000 1.393 404 H HN 0.683 nan 8.280 nan 0.000 0.520 405 E N 0.250 120.556 120.200 0.176 0.000 2.153 405 E HA -0.097 4.254 4.350 0.000 0.000 0.194 405 E C 2.214 178.957 176.600 0.238 0.000 0.988 405 E CA 0.574 57.111 56.400 0.228 0.000 0.811 405 E CB 0.013 29.929 29.700 0.360 0.000 0.746 405 E HN 0.344 nan 8.360 nan 0.000 0.466 406 L N 0.530 121.817 121.223 0.107 0.000 2.131 406 L HA -0.119 4.221 4.340 0.000 0.000 0.206 406 L C 2.299 179.175 176.870 0.009 0.000 1.087 406 L CA 0.332 55.171 54.840 -0.000 0.000 0.767 406 L CB -0.195 41.749 42.059 -0.191 0.000 0.917 406 L HN 0.180 nan 8.230 nan 0.000 0.441 407 I N 0.439 121.011 120.570 0.002 0.000 2.252 407 I HA -0.230 3.940 4.170 0.000 0.000 0.245 407 I C 2.837 178.961 176.117 0.011 0.000 1.102 407 I CA 1.522 62.814 61.300 -0.013 0.000 1.385 407 I CB -1.323 36.649 38.000 -0.047 0.000 1.064 407 I HN 0.173 nan 8.210 nan 0.000 0.414 408 A N 0.958 123.802 122.820 0.039 0.000 1.902 408 A HA -0.125 4.195 4.320 0.000 0.000 0.217 408 A C 2.566 180.183 177.584 0.055 0.000 1.181 408 A CA 1.970 54.029 52.037 0.038 0.000 0.623 408 A CB -0.716 18.318 19.000 0.058 0.000 0.818 408 A HN 0.413 nan 8.150 nan 0.000 0.443 409 A N 0.251 123.133 122.820 0.104 0.000 1.930 409 A HA -0.069 4.251 4.320 0.000 0.000 0.217 409 A C 2.497 180.119 177.584 0.064 0.000 1.175 409 A CA 2.215 54.327 52.037 0.124 0.000 0.627 409 A CB -0.920 18.205 19.000 0.209 0.000 0.815 409 A HN 1.023 nan 8.150 nan 0.000 0.443 410 S N -0.173 115.549 115.700 0.036 0.000 2.402 410 S HA -0.173 4.298 4.470 0.000 0.000 0.229 410 S C 1.628 176.219 174.600 -0.015 0.000 1.021 410 S CA 1.441 59.648 58.200 0.012 0.000 0.974 410 S CB -0.338 62.866 63.200 0.007 0.000 0.800 410 S HN 0.675 nan 8.310 nan 0.000 0.484 411 E N 1.247 121.430 120.200 -0.029 0.000 2.033 411 E HA -0.083 4.267 4.350 0.000 0.000 0.189 411 E C 2.521 179.020 176.600 -0.169 0.000 0.979 411 E CA 1.131 57.487 56.400 -0.073 0.000 0.802 411 E CB -0.263 29.401 29.700 -0.060 0.000 0.763 411 E HN 0.622 nan 8.360 nan 0.000 0.449 412 Q N 0.481 120.173 119.800 -0.179 0.000 2.112 412 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 412 Q C 2.251 177.925 176.000 -0.544 0.000 0.987 412 Q CA 2.007 57.568 55.803 -0.402 0.000 0.858 412 Q CB -0.197 28.480 28.738 -0.101 0.000 0.905 412 Q HN 0.223 nan 8.270 nan 0.000 0.420 413 S N -1.188 114.420 115.700 -0.153 0.000 2.562 413 S HA 0.165 4.635 4.470 0.000 0.000 0.221 413 S C 1.389 175.971 174.600 -0.030 0.000 0.975 413 S CA 0.282 58.479 58.200 -0.006 0.000 0.918 413 S CB 0.328 63.578 63.200 0.084 0.000 0.772 413 S HN 0.548 nan 8.310 nan 0.000 0.531 414 G N 1.307 110.052 108.800 -0.091 0.000 2.198 414 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 414 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 414 G C -0.219 174.670 174.900 -0.017 0.000 1.025 414 G CA 0.307 45.374 45.100 -0.054 0.000 0.769 414 G HN 0.660 nan 8.290 nan 0.000 0.507 415 D N -0.030 120.365 120.400 -0.009 0.000 2.502 415 D HA 0.258 4.898 4.640 0.000 0.000 0.301 415 D C 0.948 177.250 176.300 0.003 0.000 1.202 415 D CA -0.606 53.395 54.000 0.001 0.000 0.878 415 D CB 0.090 40.894 40.800 0.006 0.000 1.062 415 D HN 0.376 nan 8.370 nan 0.000 0.499 416 R N 0.762 121.269 120.500 0.011 0.000 2.643 416 R HA 0.564 4.904 4.340 0.000 0.000 0.270 416 R C -0.046 176.278 176.300 0.041 0.000 1.061 416 R CA -0.074 56.045 56.100 0.032 0.000 1.107 416 R CB 1.102 31.434 30.300 0.053 0.000 0.999 416 R HN 0.327 nan 8.270 nan 0.000 0.460 417 A N 2.970 125.827 122.820 0.061 0.000 2.469 417 A HA 0.616 4.936 4.320 0.000 0.000 0.299 417 A C -1.765 175.919 177.584 0.166 0.000 1.098 417 A CA -0.674 51.399 52.037 0.059 0.000 0.737 417 A CB 1.992 20.980 19.000 -0.019 0.000 1.312 417 A HN 0.784 nan 8.150 nan 0.000 0.414 418 W N 2.205 123.460 121.300 -0.076 0.000 3.097 418 W HA 0.506 5.166 4.660 0.000 0.000 0.335 418 W C -0.670 175.805 176.519 -0.072 0.000 1.114 418 W CA -0.497 56.812 57.345 -0.061 0.000 1.231 418 W CB 1.637 31.063 29.460 -0.056 0.000 1.388 418 W HN 0.930 nan 8.180 nan 0.000 0.485 419 R N 4.475 124.709 120.500 -0.444 0.000 2.438 419 R HA 0.506 4.846 4.340 0.000 0.000 0.287 419 R C -0.888 175.321 176.300 -0.152 0.000 1.077 419 R CA 0.144 56.076 56.100 -0.279 0.000 1.034 419 R CB 0.669 30.784 30.300 -0.308 0.000 0.993 419 R HN 0.550 nan 8.270 nan 0.000 0.459 420 L N 6.179 127.364 121.223 -0.063 0.000 2.342 420 L HA 0.589 4.930 4.340 0.000 0.000 0.271 420 L C -1.919 174.911 176.870 -0.067 0.000 1.008 420 L CA -2.431 52.396 54.840 -0.022 0.000 0.818 420 L CB 2.130 44.180 42.059 -0.014 0.000 1.296 420 L HN 0.666 nan 8.230 nan 0.000 0.427 421 P HA 0.292 nan 4.420 nan 0.000 0.276 421 P C -0.812 176.415 177.300 -0.123 0.000 1.244 421 P CA -0.335 62.727 63.100 -0.064 0.000 0.801 421 P CB 1.698 33.394 31.700 -0.006 0.000 1.006 422 L N 0.165 121.372 121.223 -0.027 0.000 2.755 422 L HA 0.847 5.187 4.340 0.000 0.000 0.243 422 L C 0.797 177.745 176.870 0.129 0.000 1.579 422 L CA -0.564 54.283 54.840 0.010 0.000 1.669 422 L CB 0.880 42.995 42.059 0.094 0.000 2.294 422 L HN 0.720 nan 8.230 nan 0.000 0.588 423 G N -0.565 108.349 108.800 0.190 0.000 2.316 423 G HA2 -0.057 3.903 3.960 0.000 0.000 0.468 423 G HA3 -0.057 3.903 3.960 0.000 0.000 0.468 423 G C -0.726 174.299 174.900 0.208 0.000 1.523 423 G CA -0.523 44.712 45.100 0.225 0.000 0.972 423 G HN 0.472 nan 8.290 nan 0.000 0.667 424 D N 0.176 120.645 120.400 0.115 0.000 2.123 424 D HA -0.076 4.564 4.640 0.000 0.000 0.196 424 D C 2.210 178.534 176.300 0.039 0.000 0.992 424 D CA 1.795 55.834 54.000 0.065 0.000 0.833 424 D CB 0.125 40.943 40.800 0.030 0.000 0.954 424 D HN 0.715 nan 8.370 nan 0.000 0.455 425 E N -0.789 119.403 120.200 -0.014 0.000 2.204 425 E HA -0.160 4.190 4.350 0.000 0.000 0.194 425 E C 1.810 178.313 176.600 -0.161 0.000 0.989 425 E CA 0.644 56.965 56.400 -0.130 0.000 0.824 425 E CB -0.097 29.455 29.700 -0.247 0.000 0.756 425 E HN 0.431 nan 8.360 nan 0.000 0.477 426 Y N 0.878 121.201 120.300 0.039 0.000 2.243 426 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 426 Y C 2.484 178.417 175.900 0.056 0.000 1.124 426 Y CA 0.693 58.824 58.100 0.051 0.000 1.159 426 Y CB -0.013 38.484 38.460 0.063 0.000 1.008 426 Y HN -0.054 nan 8.280 nan 0.000 0.527 427 Q N 0.666 120.583 119.800 0.194 0.000 2.135 427 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 427 Q C 1.855 177.904 176.000 0.082 0.000 0.981 427 Q CA 1.582 57.458 55.803 0.122 0.000 0.856 427 Q CB -0.382 28.401 28.738 0.074 0.000 0.902 427 Q HN 0.640 nan 8.270 nan 0.000 0.425 428 E N 0.655 120.887 120.200 0.052 0.000 2.209 428 E HA -0.188 4.162 4.350 0.000 0.000 0.196 428 E C 1.858 178.481 176.600 0.038 0.000 0.993 428 E CA 0.634 57.050 56.400 0.027 0.000 0.819 428 E CB -0.027 29.672 29.700 -0.001 0.000 0.745 428 E HN 0.451 nan 8.360 nan 0.000 0.477 429 Q N -0.025 119.810 119.800 0.059 0.000 2.437 429 Q HA -0.063 4.277 4.340 0.000 0.000 0.210 429 Q C 1.529 177.581 176.000 0.087 0.000 0.972 429 Q CA 0.568 56.411 55.803 0.068 0.000 0.903 429 Q CB 0.093 28.885 28.738 0.089 0.000 0.967 429 Q HN 0.349 nan 8.270 nan 0.000 0.486 430 L N 0.491 121.775 121.223 0.102 0.000 2.628 430 L HA 0.127 4.467 4.340 0.000 0.000 0.229 430 L C 0.234 177.162 176.870 0.097 0.000 1.137 430 L CA -0.177 54.740 54.840 0.127 0.000 0.909 430 L CB 0.093 42.258 42.059 0.175 0.000 1.137 430 L HN 0.116 nan 8.230 nan 0.000 0.470 431 E N 0.773 121.009 120.200 0.060 0.000 2.413 431 E HA 0.090 4.440 4.350 0.000 0.000 0.263 431 E C 0.052 176.674 176.600 0.038 0.000 1.015 431 E CA 0.158 56.578 56.400 0.033 0.000 0.916 431 E CB 0.887 30.591 29.700 0.007 0.000 0.947 431 E HN 0.033 nan 8.360 nan 0.000 0.440 432 S N 2.051 117.763 115.700 0.020 0.000 2.541 432 S HA 0.257 4.727 4.470 0.000 0.000 0.280 432 S C 0.036 174.563 174.600 -0.121 0.000 1.112 432 S CA -0.866 57.347 58.200 0.022 0.000 0.925 432 S CB 0.959 64.230 63.200 0.118 0.000 1.067 432 S HN 0.442 nan 8.310 nan 0.000 0.479 433 N N 2.218 120.700 118.700 -0.364 0.000 2.398 433 N HA 0.184 4.924 4.740 0.000 0.000 0.188 433 N C -0.010 174.953 175.510 -0.910 0.000 1.122 433 N CA 0.578 53.211 53.050 -0.695 0.000 0.866 433 N CB -0.175 37.730 38.487 -0.970 0.000 0.970 433 N HN 0.621 nan 8.380 nan 0.000 0.462 434 F N -0.755 119.209 119.950 0.023 0.000 2.789 434 F HA 0.517 5.044 4.527 0.000 0.000 0.320 434 F C 0.925 176.743 175.800 0.030 0.000 1.079 434 F CA -0.489 57.526 58.000 0.024 0.000 1.205 434 F CB 0.321 39.336 39.000 0.025 0.000 1.046 434 F HN -0.134 nan 8.300 nan 0.000 0.586 435 A N -0.357 122.556 122.820 0.155 0.000 2.524 435 A HA 0.502 4.822 4.320 0.000 0.000 0.289 435 A C 0.079 177.702 177.584 0.065 0.000 1.248 435 A CA -0.422 51.687 52.037 0.120 0.000 0.712 435 A CB 0.256 19.349 19.000 0.156 0.000 1.312 435 A HN -0.073 nan 8.150 nan 0.000 0.441 436 D N -0.003 120.429 120.400 0.052 0.000 2.219 436 D HA 0.040 4.680 4.640 0.000 0.000 0.205 436 D C 0.736 177.046 176.300 0.018 0.000 0.970 436 D CA 2.205 56.211 54.000 0.009 0.000 0.851 436 D CB -0.121 40.666 40.800 -0.022 0.000 0.943 436 D HN 0.616 nan 8.370 nan 0.000 0.488 437 M N -2.545 117.101 119.600 0.077 0.000 2.895 437 M HA 0.596 5.077 4.480 0.000 0.000 0.271 437 M C -1.994 174.426 176.300 0.200 0.000 1.174 437 M CA -1.028 54.343 55.300 0.118 0.000 0.816 437 M CB 2.065 34.724 32.600 0.098 0.000 1.647 437 M HN -0.240 nan 8.290 nan 0.000 0.506 438 A N 1.226 124.176 122.820 0.216 0.000 2.281 438 A HA 0.628 4.949 4.320 0.000 0.000 0.329 438 A C 0.418 178.167 177.584 0.275 0.000 1.122 438 A CA -0.324 51.840 52.037 0.211 0.000 0.850 438 A CB 0.573 19.662 19.000 0.149 0.000 1.207 438 A HN 1.004 nan 8.150 nan 0.000 0.495 439 N N 0.245 119.035 118.700 0.150 0.000 2.463 439 N HA 0.016 4.756 4.740 0.000 0.000 0.181 439 N C 0.235 175.652 175.510 -0.155 0.000 1.078 439 N CA 0.985 53.982 53.050 -0.089 0.000 0.902 439 N CB -0.321 38.056 38.487 -0.184 0.000 0.970 439 N HN 0.747 nan 8.380 nan 0.000 0.451 440 I N -5.807 114.758 120.570 -0.009 0.000 2.934 440 I HA 0.707 4.877 4.170 0.000 0.000 0.306 440 I C 0.274 176.428 176.117 0.062 0.000 1.110 440 I CA -1.377 59.925 61.300 0.002 0.000 1.019 440 I CB 2.254 40.249 38.000 -0.009 0.000 1.227 440 I HN -0.208 nan 8.210 nan 0.000 0.434 441 G N 1.677 110.519 108.800 0.070 0.000 3.735 441 G HA2 0.608 4.568 3.960 0.000 0.000 0.283 441 G HA3 0.608 4.568 3.960 0.000 0.000 0.283 441 G C 0.437 175.379 174.900 0.071 0.000 1.007 441 G CA -0.139 45.013 45.100 0.087 0.000 0.821 441 G HN 1.485 nan 8.290 nan 0.000 0.505 442 G N 0.031 108.862 108.800 0.053 0.000 2.712 442 G HA2 -0.202 3.758 3.960 0.000 0.000 0.683 442 G HA3 -0.202 3.758 3.960 0.000 0.000 0.683 442 G C 0.584 175.510 174.900 0.045 0.000 1.320 442 G CA -0.222 44.904 45.100 0.044 0.000 0.847 442 G HN 0.304 nan 8.290 nan 0.000 0.553 443 R N 0.381 120.903 120.500 0.036 0.000 2.092 443 R HA 0.015 4.355 4.340 0.000 0.000 0.231 443 R C -1.317 175.013 176.300 0.049 0.000 1.119 443 R CA 1.312 57.433 56.100 0.035 0.000 0.970 443 R CB -1.013 29.301 30.300 0.024 0.000 0.864 443 R HN 0.422 nan 8.270 nan 0.000 0.440 444 P HA 0.032 nan 4.420 nan 0.000 0.262 444 P C -0.027 177.350 177.300 0.127 0.000 1.199 444 P CA 0.901 64.048 63.100 0.078 0.000 0.763 444 P CB 0.597 32.334 31.700 0.063 0.000 0.790 445 G N 3.273 112.159 108.800 0.142 0.000 2.305 445 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 445 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 445 G C 1.222 176.187 174.900 0.109 0.000 1.036 445 G CA 0.210 45.412 45.100 0.169 0.000 0.887 445 G HN 0.745 nan 8.290 nan 0.000 0.505 446 G N 0.100 108.945 108.800 0.073 0.000 2.469 446 G HA2 0.089 4.049 3.960 0.000 0.000 0.220 446 G HA3 0.089 4.049 3.960 0.000 0.000 0.220 446 G C 1.948 176.879 174.900 0.052 0.000 1.136 446 G CA 2.319 47.454 45.100 0.058 0.000 0.759 446 G HN 1.602 nan 8.290 nan 0.000 0.562 447 A N 0.490 123.332 122.820 0.037 0.000 1.898 447 A HA 0.146 4.467 4.320 0.000 0.000 0.216 447 A C 2.403 180.021 177.584 0.057 0.000 1.181 447 A CA 1.128 53.193 52.037 0.047 0.000 0.620 447 A CB -0.265 18.744 19.000 0.016 0.000 0.819 447 A HN 0.374 nan 8.150 nan 0.000 0.442 448 I N 0.347 120.910 120.570 -0.012 0.000 2.252 448 I HA -0.210 3.960 4.170 0.000 0.000 0.245 448 I C 2.826 178.947 176.117 0.005 0.000 1.102 448 I CA 1.791 63.033 61.300 -0.096 0.000 1.385 448 I CB -0.563 37.173 38.000 -0.441 0.000 1.064 448 I HN 0.528 nan 8.210 nan 0.000 0.414 449 T N -0.630 113.971 114.554 0.077 0.000 2.833 449 T HA -0.084 4.267 4.350 0.000 0.000 0.269 449 T C 1.988 176.788 174.700 0.167 0.000 1.054 449 T CA 0.954 63.147 62.100 0.155 0.000 1.135 449 T CB -0.460 68.511 68.868 0.173 0.000 0.869 449 T HN 0.333 nan 8.240 nan 0.000 0.466 450 A N 1.906 124.802 122.820 0.127 0.000 1.902 450 A HA 0.245 4.565 4.320 0.000 0.000 0.217 450 A C 2.728 180.414 177.584 0.170 0.000 1.181 450 A CA 1.629 53.737 52.037 0.119 0.000 0.623 450 A CB -1.616 17.431 19.000 0.079 0.000 0.818 450 A HN 0.603 nan 8.150 nan 0.000 0.443 451 G N -0.837 108.071 108.800 0.179 0.000 2.418 451 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 451 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 451 G C 1.585 176.660 174.900 0.292 0.000 1.158 451 G CA 1.322 46.567 45.100 0.242 0.000 0.771 451 G HN 0.520 nan 8.290 nan 0.000 0.545 452 C N -0.216 119.219 119.300 0.225 0.000 2.425 452 C HA 0.016 4.476 4.460 0.000 0.000 0.277 452 C C 2.410 177.512 174.990 0.186 0.000 1.280 452 C CA 0.643 59.777 59.018 0.193 0.000 1.744 452 C CB -1.198 26.650 27.740 0.181 0.000 1.989 452 C HN 0.473 nan 8.230 nan 0.000 0.491 453 F N 1.496 121.506 119.950 0.101 0.000 2.075 453 F HA -0.104 4.423 4.527 0.000 0.000 0.297 453 F C 2.138 178.053 175.800 0.191 0.000 1.113 453 F CA 1.599 59.680 58.000 0.134 0.000 1.218 453 F CB -0.551 38.528 39.000 0.133 0.000 0.984 453 F HN 0.092 nan 8.300 nan 0.000 0.472 454 L N 0.241 121.710 121.223 0.409 0.000 2.042 454 L HA -0.265 4.075 4.340 0.000 0.000 0.210 454 L C 2.752 179.522 176.870 -0.167 0.000 1.076 454 L CA 1.675 56.640 54.840 0.208 0.000 0.749 454 L CB -1.196 40.980 42.059 0.195 0.000 0.893 454 L HN 0.385 nan 8.230 nan 0.000 0.432 455 S N -0.127 115.407 115.700 -0.277 0.000 2.465 455 S HA -0.184 4.287 4.470 0.000 0.000 0.241 455 S C 1.872 176.210 174.600 -0.438 0.000 1.000 455 S CA 0.771 58.628 58.200 -0.572 0.000 0.964 455 S CB -0.438 62.698 63.200 -0.107 0.000 0.763 455 S HN 0.424 nan 8.310 nan 0.000 0.512 456 R N -0.499 119.753 120.500 -0.414 0.000 2.307 456 R HA 0.158 4.499 4.340 0.000 0.000 0.199 456 R C 0.323 176.080 176.300 -0.904 0.000 1.000 456 R CA 0.751 56.462 56.100 -0.649 0.000 1.023 456 R CB -0.243 29.567 30.300 -0.817 0.000 0.908 456 R HN 0.568 nan 8.270 nan 0.000 0.473 457 F N -0.910 118.780 119.950 -0.434 0.000 2.706 457 F HA 0.103 4.630 4.527 0.000 0.000 0.313 457 F C 1.213 176.722 175.800 -0.485 0.000 1.096 457 F CA -0.023 57.751 58.000 -0.377 0.000 1.219 457 F CB 0.941 39.764 39.000 -0.295 0.000 1.051 457 F HN -0.136 nan 8.300 nan 0.000 0.568 458 T N -3.729 110.499 114.554 -0.544 0.000 3.331 458 T HA 0.266 4.616 4.350 0.000 0.000 0.282 458 T C 1.282 175.560 174.700 -0.704 0.000 1.010 458 T CA -0.327 61.277 62.100 -0.826 0.000 0.928 458 T CB -0.086 68.143 68.868 -1.065 0.000 1.154 458 T HN 0.094 nan 8.240 nan 0.000 0.516 459 R N 0.965 121.158 120.500 -0.511 0.000 2.236 459 R HA 0.192 4.533 4.340 0.000 0.000 0.208 459 R C 1.627 177.746 176.300 -0.302 0.000 1.036 459 R CA 0.647 56.549 56.100 -0.329 0.000 1.001 459 R CB -0.006 30.144 30.300 -0.251 0.000 0.896 459 R HN 0.335 nan 8.270 nan 0.000 0.464 460 K N -0.141 119.994 120.400 -0.442 0.000 2.458 460 K HA 0.027 4.347 4.320 0.000 0.000 0.194 460 K C -0.930 175.603 176.600 -0.110 0.000 1.024 460 K CA 0.229 56.363 56.287 -0.255 0.000 1.108 460 K CB 0.438 32.832 32.500 -0.177 0.000 0.846 460 K HN 0.096 nan 8.250 nan 0.000 0.518 461 Y N -3.800 116.502 120.300 0.004 0.000 2.702 461 Y HA 0.324 4.874 4.550 0.000 0.000 0.336 461 Y C -1.323 174.615 175.900 0.064 0.000 1.203 461 Y CA -2.275 55.840 58.100 0.025 0.000 1.072 461 Y CB -0.021 38.469 38.460 0.050 0.000 1.327 461 Y HN -0.248 nan 8.280 nan 0.000 0.456 462 N N 1.405 120.280 118.700 0.291 0.000 2.452 462 N HA 0.183 4.924 4.740 0.000 0.000 0.266 462 N C -1.292 174.481 175.510 0.437 0.000 1.209 462 N CA 0.303 53.471 53.050 0.196 0.000 0.929 462 N CB 0.482 38.910 38.487 -0.098 0.000 1.063 462 N HN 0.878 nan 8.380 nan 0.000 0.472 463 W N 2.126 123.554 121.300 0.215 0.000 3.033 463 W HA 0.698 5.358 4.660 0.000 0.000 0.336 463 W C -1.630 174.967 176.519 0.130 0.000 1.173 463 W CA -0.717 56.753 57.345 0.209 0.000 1.185 463 W CB 1.200 30.860 29.460 0.333 0.000 1.425 463 W HN 0.512 nan 8.180 nan 0.000 0.536 464 A N 3.099 125.436 122.820 -0.806 0.000 2.539 464 A HA 0.621 4.941 4.320 0.000 0.000 0.296 464 A C -2.274 174.699 177.584 -1.018 0.000 1.073 464 A CA -0.622 50.832 52.037 -0.973 0.000 0.700 464 A CB 1.570 20.288 19.000 -0.470 0.000 1.296 464 A HN 0.956 nan 8.150 nan 0.000 0.405 465 H N 0.788 119.323 119.070 -0.891 0.000 2.589 465 H HA 0.724 5.280 4.556 0.000 0.000 0.351 465 H C -1.905 173.278 175.328 -0.243 0.000 1.074 465 H CA -0.787 55.008 56.048 -0.421 0.000 1.203 465 H CB 1.045 30.641 29.762 -0.277 0.000 1.558 465 H HN 0.507 nan 8.280 nan 0.000 0.522 466 L N 4.540 125.506 121.223 -0.429 0.000 2.319 466 L HA 0.274 4.614 4.340 0.000 0.000 0.281 466 L C -0.523 176.081 176.870 -0.444 0.000 1.005 466 L CA -0.796 53.793 54.840 -0.417 0.000 0.828 466 L CB 1.578 43.514 42.059 -0.207 0.000 1.227 466 L HN 0.656 nan 8.230 nan 0.000 0.415 467 D N 4.720 124.831 120.400 -0.481 0.000 2.443 467 D HA 0.246 4.886 4.640 0.000 0.000 0.221 467 D C 0.529 176.754 176.300 -0.125 0.000 1.097 467 D CA -0.316 53.545 54.000 -0.232 0.000 0.865 467 D CB 1.150 41.846 40.800 -0.173 0.000 1.034 467 D HN 0.527 nan 8.370 nan 0.000 0.511 468 I N 0.747 121.281 120.570 -0.059 0.000 3.884 468 I HA 0.350 4.520 4.170 0.000 0.000 0.330 468 I C 1.521 177.617 176.117 -0.035 0.000 1.451 468 I CA -0.576 60.697 61.300 -0.046 0.000 1.165 468 I CB 0.508 38.502 38.000 -0.009 0.000 1.097 468 I HN 0.178 nan 8.210 nan 0.000 0.404 469 A N 1.871 124.669 122.820 -0.036 0.000 1.986 469 A HA -0.093 4.227 4.320 0.000 0.000 0.220 469 A C 2.230 179.628 177.584 -0.310 0.000 1.171 469 A CA 2.156 54.158 52.037 -0.057 0.000 0.640 469 A CB -1.011 17.969 19.000 -0.033 0.000 0.811 469 A HN 0.604 nan 8.150 nan 0.000 0.451 470 G N -1.915 106.721 108.800 -0.274 0.000 2.719 470 G HA2 0.112 4.073 3.960 0.000 0.000 0.211 470 G HA3 0.112 4.073 3.960 0.000 0.000 0.211 470 G C 1.440 176.209 174.900 -0.218 0.000 1.140 470 G CA 1.337 46.239 45.100 -0.329 0.000 0.790 470 G HN 0.652 nan 8.290 nan 0.000 0.529 471 T N -1.930 112.518 114.554 -0.177 0.000 3.044 471 T HA 0.439 4.789 4.350 0.000 0.000 0.250 471 T C 2.312 176.951 174.700 -0.102 0.000 1.081 471 T CA 1.006 63.036 62.100 -0.117 0.000 1.040 471 T CB 0.504 69.328 68.868 -0.074 0.000 0.962 471 T HN 0.174 nan 8.240 nan 0.000 0.506 472 A N 0.890 123.659 122.820 -0.084 0.000 2.067 472 A HA 0.457 4.777 4.320 0.000 0.000 0.217 472 A C 0.639 178.266 177.584 0.072 0.000 1.156 472 A CA 0.247 52.312 52.037 0.046 0.000 0.683 472 A CB -0.589 18.537 19.000 0.210 0.000 0.808 472 A HN 0.895 nan 8.150 nan 0.000 0.455 473 W N -0.811 120.335 121.300 -0.257 0.000 3.005 473 W HA 0.649 5.309 4.660 0.000 0.000 0.343 473 W C -0.890 175.437 176.519 -0.320 0.000 1.243 473 W CA -1.037 56.041 57.345 -0.445 0.000 1.186 473 W CB 0.426 29.317 29.460 -0.950 0.000 1.453 473 W HN 0.168 nan 8.180 nan 0.000 0.575 474 R N 1.348 121.760 120.500 -0.146 0.000 2.854 474 R HA 0.892 5.232 4.340 0.000 0.000 0.271 474 R C -0.664 175.644 176.300 0.013 0.000 0.994 474 R CA -0.606 55.347 56.100 -0.245 0.000 0.945 474 R CB 1.987 32.172 30.300 -0.192 0.000 1.194 474 R HN 0.711 nan 8.270 nan 0.000 0.476 475 S N 0.007 115.675 115.700 -0.054 0.000 2.786 475 S HA 0.901 5.371 4.470 0.000 0.000 0.302 475 S C 0.485 175.105 174.600 0.033 0.000 1.080 475 S CA -0.413 57.842 58.200 0.091 0.000 0.925 475 S CB 0.952 64.242 63.200 0.150 0.000 1.325 475 S HN 1.252 nan 8.310 nan 0.000 0.576 476 G N 0.956 109.790 108.800 0.056 0.000 2.632 476 G HA2 -0.195 3.765 3.960 0.000 0.000 0.224 476 G HA3 -0.195 3.765 3.960 0.000 0.000 0.224 476 G C 0.336 175.264 174.900 0.047 0.000 1.341 476 G CA 0.463 45.586 45.100 0.039 0.000 0.880 476 G HN 0.848 nan 8.290 nan 0.000 0.566 477 K N 0.016 120.439 120.400 0.037 0.000 2.074 477 K HA 0.113 4.433 4.320 0.000 0.000 0.209 477 K C 2.505 179.135 176.600 0.051 0.000 1.048 477 K CA 3.045 59.357 56.287 0.042 0.000 0.926 477 K CB -0.832 31.689 32.500 0.034 0.000 0.713 477 K HN 1.587 nan 8.250 nan 0.000 0.444 478 A N 0.974 123.820 122.820 0.043 0.000 2.412 478 A HA 0.065 4.385 4.320 0.000 0.000 0.253 478 A C -0.018 177.602 177.584 0.059 0.000 1.334 478 A CA -0.311 51.756 52.037 0.050 0.000 0.929 478 A CB -0.687 18.333 19.000 0.033 0.000 0.983 478 A HN 0.266 nan 8.150 nan 0.000 0.508 479 K N 0.825 121.273 120.400 0.080 0.000 2.504 479 K HA 0.240 4.560 4.320 0.000 0.000 0.278 479 K C 0.224 176.899 176.600 0.125 0.000 1.025 479 K CA 1.127 57.486 56.287 0.120 0.000 1.093 479 K CB -0.098 32.493 32.500 0.151 0.000 0.873 479 K HN 0.543 nan 8.250 nan 0.000 0.483 480 G N 1.649 110.501 108.800 0.087 0.000 2.377 480 G HA2 0.424 4.385 3.960 0.000 0.000 0.297 480 G HA3 0.424 4.385 3.960 0.000 0.000 0.297 480 G C -1.515 173.260 174.900 -0.208 0.000 1.547 480 G CA -0.412 44.705 45.100 0.029 0.000 0.833 480 G HN 0.755 nan 8.290 nan 0.000 0.583 481 A N -0.307 122.356 122.820 -0.263 0.000 2.406 481 A HA 0.649 4.969 4.320 0.000 0.000 0.243 481 A C 1.575 179.043 177.584 -0.193 0.000 1.082 481 A CA 1.006 52.856 52.037 -0.312 0.000 0.786 481 A CB 0.391 19.318 19.000 -0.122 0.000 1.029 481 A HN 1.992 nan 8.150 nan 0.000 0.495 482 T N -2.395 112.076 114.554 -0.138 0.000 2.990 482 T HA 0.422 4.772 4.350 0.000 0.000 0.249 482 T C 1.371 176.012 174.700 -0.098 0.000 1.039 482 T CA 1.119 63.149 62.100 -0.117 0.000 1.036 482 T CB 0.076 68.894 68.868 -0.084 0.000 0.994 482 T HN 2.437 nan 8.240 nan 0.000 0.489 483 G N 2.041 110.801 108.800 -0.066 0.000 2.179 483 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 483 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 483 G C 0.193 175.088 174.900 -0.009 0.000 0.977 483 G CA -0.005 45.077 45.100 -0.030 0.000 0.641 483 G HN 0.705 nan 8.290 nan 0.000 0.533 484 R N 0.744 121.235 120.500 -0.015 0.000 2.582 484 R HA 0.411 4.751 4.340 0.000 0.000 0.271 484 R C -1.916 174.386 176.300 0.004 0.000 1.078 484 R CA -0.863 55.232 56.100 -0.009 0.000 1.127 484 R CB 0.851 31.139 30.300 -0.019 0.000 1.038 484 R HN 0.132 nan 8.270 nan 0.000 0.500 485 P HA 0.086 nan 4.420 nan 0.000 0.240 485 P C 0.544 177.844 177.300 -0.000 0.000 1.854 485 P CA -0.041 63.054 63.100 -0.008 0.000 1.081 485 P CB 0.402 32.087 31.700 -0.025 0.000 1.646 486 V N 1.319 121.237 119.914 0.007 0.000 2.282 486 V HA -0.294 3.826 4.120 0.000 0.000 0.249 486 V C 2.710 178.809 176.094 0.008 0.000 1.057 486 V CA 2.746 65.052 62.300 0.009 0.000 1.032 486 V CB -1.266 30.565 31.823 0.014 0.000 0.645 486 V HN 0.260 nan 8.190 nan 0.000 0.447 487 A N -0.616 122.211 122.820 0.012 0.000 1.933 487 A HA -0.199 4.121 4.320 0.000 0.000 0.218 487 A C 2.256 179.863 177.584 0.038 0.000 1.175 487 A CA 2.101 54.152 52.037 0.023 0.000 0.628 487 A CB -0.528 18.490 19.000 0.030 0.000 0.814 487 A HN 0.544 nan 8.150 nan 0.000 0.444 488 L N -0.609 120.632 121.223 0.030 0.000 2.017 488 L HA -0.145 4.195 4.340 0.000 0.000 0.208 488 L C 2.370 179.282 176.870 0.070 0.000 1.073 488 L CA 1.609 56.472 54.840 0.039 0.000 0.745 488 L CB -0.255 41.806 42.059 0.004 0.000 0.894 488 L HN 0.413 nan 8.230 nan 0.000 0.432 489 L N -0.158 121.092 121.223 0.045 0.000 2.093 489 L HA -0.141 4.200 4.340 0.000 0.000 0.208 489 L C 2.868 179.809 176.870 0.119 0.000 1.085 489 L CA 1.001 55.889 54.840 0.081 0.000 0.755 489 L CB -0.809 41.264 42.059 0.023 0.000 0.904 489 L HN 0.355 nan 8.230 nan 0.000 0.435 490 A N -0.420 122.425 122.820 0.041 0.000 1.902 490 A HA -0.273 4.047 4.320 0.000 0.000 0.217 490 A C 2.231 179.801 177.584 -0.024 0.000 1.181 490 A CA 1.776 53.804 52.037 -0.016 0.000 0.623 490 A CB -0.491 18.477 19.000 -0.054 0.000 0.818 490 A HN 0.369 nan 8.150 nan 0.000 0.443 491 Q N -1.230 118.588 119.800 0.031 0.000 2.167 491 Q HA -0.120 4.221 4.340 0.000 0.000 0.202 491 Q C 1.612 177.657 176.000 0.076 0.000 0.970 491 Q CA 1.769 57.597 55.803 0.042 0.000 0.855 491 Q CB -0.587 28.230 28.738 0.131 0.000 0.911 491 Q HN 0.647 nan 8.270 nan 0.000 0.438 492 F N -0.279 119.666 119.950 -0.008 0.000 2.113 492 F HA -0.089 4.438 4.527 0.000 0.000 0.297 492 F C 1.476 177.272 175.800 -0.007 0.000 1.103 492 F CA 1.250 59.252 58.000 0.003 0.000 1.248 492 F CB -0.187 38.809 39.000 -0.007 0.000 0.999 492 F HN 0.092 nan 8.300 nan 0.000 0.475 493 L N -0.234 120.940 121.223 -0.082 0.000 2.056 493 L HA -0.227 4.113 4.340 0.000 0.000 0.207 493 L C 2.530 179.286 176.870 -0.190 0.000 1.078 493 L CA 1.188 55.926 54.840 -0.170 0.000 0.749 493 L CB -0.888 41.135 42.059 -0.059 0.000 0.901 493 L HN 0.221 nan 8.230 nan 0.000 0.433 494 L N -0.168 120.951 121.223 -0.174 0.000 2.012 494 L HA -0.249 4.091 4.340 0.000 0.000 0.210 494 L C 2.447 179.288 176.870 -0.047 0.000 1.073 494 L CA 1.258 55.989 54.840 -0.182 0.000 0.748 494 L CB -0.702 41.123 42.059 -0.390 0.000 0.891 494 L HN 0.363 nan 8.230 nan 0.000 0.431 495 N N -0.296 118.383 118.700 -0.036 0.000 2.166 495 N HA -0.154 4.586 4.740 0.000 0.000 0.186 495 N C 1.915 177.364 175.510 -0.100 0.000 1.019 495 N CA 0.977 54.035 53.050 0.014 0.000 0.856 495 N CB -0.311 38.183 38.487 0.011 0.000 0.993 495 N HN 0.175 nan 8.380 nan 0.000 0.426 496 R N 0.904 121.250 120.500 -0.257 0.000 2.120 496 R HA 0.080 4.420 4.340 0.000 0.000 0.234 496 R C 1.503 177.733 176.300 -0.116 0.000 1.123 496 R CA 0.676 56.630 56.100 -0.243 0.000 0.975 496 R CB -0.766 29.308 30.300 -0.377 0.000 0.866 496 R HN 0.214 nan 8.270 nan 0.000 0.446 497 A N -0.451 122.318 122.820 -0.085 0.000 2.238 497 A HA 0.283 4.604 4.320 0.000 0.000 0.208 497 A C 1.154 178.739 177.584 0.001 0.000 1.177 497 A CA 0.865 52.883 52.037 -0.031 0.000 0.804 497 A CB -0.092 18.894 19.000 -0.024 0.000 0.823 497 A HN 0.395 nan 8.150 nan 0.000 0.482 498 G N -1.646 107.155 108.800 0.002 0.000 2.134 498 G HA2 -0.227 3.733 3.960 0.000 0.000 0.209 498 G HA3 -0.227 3.733 3.960 0.000 0.000 0.209 498 G C 0.032 174.951 174.900 0.032 0.000 0.993 498 G CA -0.075 45.029 45.100 0.006 0.000 0.669 498 G HN 0.793 nan 8.290 nan 0.000 0.519 499 F N 1.573 121.475 119.950 -0.081 0.000 2.629 499 F HA 0.324 4.851 4.527 0.000 0.000 0.369 499 F C 1.182 176.928 175.800 -0.089 0.000 1.125 499 F CA 0.486 58.432 58.000 -0.090 0.000 1.330 499 F CB 0.526 39.458 39.000 -0.113 0.000 1.071 499 F HN 0.008 nan 8.300 nan 0.000 0.595 500 N N 2.732 120.740 118.700 -1.153 0.000 2.207 500 N HA 0.047 4.787 4.740 0.000 0.000 0.182 500 N C 1.671 176.572 175.510 -1.015 0.000 1.020 500 N CA 1.452 53.950 53.050 -0.921 0.000 0.858 500 N CB -0.136 37.959 38.487 -0.654 0.000 0.991 500 N HN 0.948 nan 8.380 nan 0.000 0.427 501 G N 0.267 107.953 108.800 -1.857 0.000 2.254 501 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 501 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 501 G C -0.192 174.408 174.900 -0.499 0.000 1.003 501 G CA 0.290 44.978 45.100 -0.687 0.000 0.622 501 G HN 0.241 nan 8.290 nan 0.000 0.507 502 E N 0.310 120.147 120.200 -0.605 0.000 2.358 502 E HA -0.169 4.182 4.350 0.000 0.000 0.246 502 E C 0.369 176.878 176.600 -0.151 0.000 1.127 502 E CA 1.739 57.937 56.400 -0.337 0.000 0.726 502 E CB -1.565 27.949 29.700 -0.310 0.000 1.272 502 E HN 1.382 nan 8.360 nan 0.000 0.390 503 E N 0.000 120.117 120.200 -0.138 0.000 2.725 503 E HA 0.000 4.350 4.350 0.000 0.000 0.291 503 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 503 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440