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 1nvf_1_A DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVTPGEHRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADEREGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDKKNDGPKK KIVLLSAIGT PYETRASVVA NEDIRVVL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.314 177.300 0.024 0.000 1.155 4 P CA 0.000 63.115 63.100 0.026 0.000 0.800 4 P CB 0.000 31.726 31.700 0.043 0.000 0.726 5 T N 1.796 116.359 114.554 0.015 0.000 2.875 5 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 5 T C -0.220 174.484 174.700 0.006 0.000 0.995 5 T CA -0.648 61.460 62.100 0.014 0.000 1.060 5 T CB 1.582 70.458 68.868 0.013 0.000 0.967 5 T HN 0.135 nan 8.240 nan 0.000 0.476 6 K N 2.305 122.711 120.400 0.011 0.000 2.397 6 K HA 0.566 4.886 4.320 -0.000 0.000 0.253 6 K C -0.914 175.687 176.600 0.001 0.000 0.932 6 K CA -0.885 55.406 56.287 0.006 0.000 0.795 6 K CB 1.675 34.186 32.500 0.019 0.000 1.159 6 K HN 0.335 nan 8.250 nan 0.000 0.424 7 I N 1.592 122.156 120.570 -0.010 0.000 2.562 7 I HA 0.287 4.457 4.170 -0.000 0.000 0.301 7 I C 0.038 176.145 176.117 -0.016 0.000 1.003 7 I CA -0.709 60.586 61.300 -0.009 0.000 1.127 7 I CB 1.799 39.792 38.000 -0.011 0.000 1.304 7 I HN 0.499 nan 8.210 nan 0.000 0.446 8 S N 5.664 121.359 115.700 -0.009 0.000 2.442 8 S HA 0.614 5.084 4.470 -0.000 0.000 0.297 8 S C -0.423 174.166 174.600 -0.018 0.000 1.131 8 S CA -0.399 57.793 58.200 -0.014 0.000 1.092 8 S CB 1.483 64.680 63.200 -0.005 0.000 0.998 8 S HN 0.445 nan 8.310 nan 0.000 0.478 9 I N 3.596 124.145 120.570 -0.035 0.000 2.499 9 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 9 I C -0.458 175.628 176.117 -0.051 0.000 1.048 9 I CA -0.835 60.439 61.300 -0.044 0.000 1.062 9 I CB 0.875 38.839 38.000 -0.060 0.000 1.238 9 I HN 0.674 nan 8.210 nan 0.000 0.426 10 L N 8.081 129.276 121.223 -0.047 0.000 3.660 10 L HA -0.183 4.157 4.340 -0.000 0.000 0.440 10 L C 1.105 177.950 176.870 -0.041 0.000 1.262 10 L CA 1.015 55.826 54.840 -0.049 0.000 0.837 10 L CB -1.900 40.121 42.059 -0.063 0.000 1.689 10 L HN 1.175 nan 8.230 nan 0.000 0.890 11 G N -1.036 107.747 108.800 -0.028 0.000 2.162 11 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 11 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 11 G C 0.305 175.191 174.900 -0.024 0.000 0.976 11 G CA 0.475 45.562 45.100 -0.022 0.000 0.655 11 G HN 0.522 nan 8.290 nan 0.000 0.533 12 R N -0.379 120.102 120.500 -0.032 0.000 2.604 12 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 12 R C -0.607 175.672 176.300 -0.034 0.000 1.020 12 R CA -0.788 55.292 56.100 -0.033 0.000 0.899 12 R CB 1.383 31.656 30.300 -0.046 0.000 1.205 12 R HN 0.228 nan 8.270 nan 0.000 0.450 13 E N 1.484 121.671 120.200 -0.022 0.000 1.999 13 E HA -0.005 4.345 4.350 -0.000 0.000 0.296 13 E C 0.332 176.911 176.600 -0.035 0.000 1.187 13 E CA -0.027 56.361 56.400 -0.019 0.000 1.229 13 E CB 0.283 29.984 29.700 0.001 0.000 1.131 13 E HN 0.557 nan 8.360 nan 0.000 0.478 14 S N 0.899 116.559 115.700 -0.067 0.000 2.575 14 S HA 0.122 4.591 4.470 -0.000 0.000 0.215 14 S C 0.709 175.219 174.600 -0.150 0.000 0.966 14 S CA -0.254 57.879 58.200 -0.111 0.000 0.911 14 S CB 0.093 63.211 63.200 -0.138 0.000 0.780 14 S HN 0.239 nan 8.310 nan 0.000 0.514 15 I N 2.160 122.668 120.570 -0.103 0.000 2.330 15 I HA 0.427 4.596 4.170 -0.000 0.000 0.289 15 I C -1.241 174.837 176.117 -0.064 0.000 1.001 15 I CA -0.898 60.341 61.300 -0.102 0.000 1.193 15 I CB 1.361 39.319 38.000 -0.071 0.000 1.345 15 I HN 0.087 nan 8.210 nan 0.000 0.461 16 I N 6.363 126.893 120.570 -0.067 0.000 2.382 16 I HA 0.530 4.700 4.170 -0.000 0.000 0.286 16 I C 0.102 176.207 176.117 -0.021 0.000 1.002 16 I CA -0.209 61.072 61.300 -0.032 0.000 1.135 16 I CB 1.795 39.782 38.000 -0.021 0.000 1.288 16 I HN 0.552 nan 8.210 nan 0.000 0.448 17 A N 4.627 127.436 122.820 -0.020 0.000 2.318 17 A HA 0.875 5.195 4.320 -0.000 0.000 0.317 17 A C -0.843 176.743 177.584 0.004 0.000 1.159 17 A CA -0.228 51.809 52.037 0.001 0.000 0.799 17 A CB 1.094 20.096 19.000 0.004 0.000 1.194 17 A HN 0.625 nan 8.150 nan 0.000 0.479 18 D N 0.434 120.850 120.400 0.027 0.000 2.756 18 D HA 0.331 4.971 4.640 -0.000 0.000 0.323 18 D C -1.882 174.510 176.300 0.155 0.000 1.333 18 D CA -0.254 53.785 54.000 0.066 0.000 0.818 18 D CB 1.095 41.903 40.800 0.013 0.000 1.363 18 D HN 0.266 nan 8.370 nan 0.000 0.458 19 F N 1.068 121.014 119.950 -0.006 0.000 2.404 19 F HA 0.544 5.071 4.527 -0.000 0.000 0.354 19 F C 0.973 176.779 175.800 0.008 0.000 1.122 19 F CA 0.042 58.044 58.000 0.002 0.000 1.080 19 F CB 0.761 39.778 39.000 0.029 0.000 1.131 19 F HN 0.519 nan 8.300 nan 0.000 0.471 20 G N 5.548 114.273 108.800 -0.126 0.000 2.130 20 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 20 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 20 G C 0.825 175.686 174.900 -0.065 0.000 0.999 20 G CA 0.239 45.189 45.100 -0.249 0.000 0.686 20 G HN 0.725 nan 8.290 nan 0.000 0.515 21 L N -1.066 120.154 121.223 -0.005 0.000 2.017 21 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 21 L C 2.693 179.646 176.870 0.138 0.000 1.073 21 L CA 2.015 56.873 54.840 0.030 0.000 0.745 21 L CB -0.373 41.685 42.059 -0.003 0.000 0.894 21 L HN 0.589 nan 8.230 nan 0.000 0.432 22 W N 1.611 122.862 121.300 -0.083 0.000 2.317 22 W HA -0.293 4.367 4.660 -0.000 0.000 0.318 22 W C 2.675 179.253 176.519 0.098 0.000 1.227 22 W CA 1.641 58.983 57.345 -0.005 0.000 1.269 22 W CB -0.122 29.275 29.460 -0.104 0.000 1.155 22 W HN 0.120 nan 8.180 nan 0.000 0.484 23 R N -0.020 120.522 120.500 0.071 0.000 2.070 23 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 23 R C 0.773 177.038 176.300 -0.057 0.000 1.137 23 R CA 1.739 57.820 56.100 -0.032 0.000 0.945 23 R CB -0.646 29.658 30.300 0.008 0.000 0.845 23 R HN 0.335 nan 8.270 nan 0.000 0.430 24 N N -1.433 117.262 118.700 -0.008 0.000 2.757 24 N HA 0.061 4.801 4.740 -0.000 0.000 0.296 24 N C -0.878 174.693 175.510 0.101 0.000 1.874 24 N CA -0.112 52.940 53.050 0.004 0.000 0.885 24 N CB 1.061 39.543 38.487 -0.009 0.000 1.242 24 N HN 0.196 nan 8.380 nan 0.000 0.488 25 Y N -0.206 120.045 120.300 -0.082 0.000 2.980 25 Y HA -0.024 4.526 4.550 -0.000 0.000 0.142 25 Y C 1.311 177.135 175.900 -0.126 0.000 0.999 25 Y CA 0.299 58.355 58.100 -0.073 0.000 1.833 25 Y CB -0.330 38.106 38.460 -0.040 0.000 1.290 25 Y HN -0.111 nan 8.280 nan 0.000 0.258 26 V N 2.449 122.463 119.914 0.166 0.000 2.252 26 V HA -0.442 3.678 4.120 -0.000 0.000 0.255 26 V C 2.584 178.694 176.094 0.027 0.000 1.071 26 V CA 2.958 65.155 62.300 -0.172 0.000 1.050 26 V CB -1.730 29.977 31.823 -0.194 0.000 0.654 26 V HN 0.637 nan 8.190 nan 0.000 0.448 27 A N -0.440 122.452 122.820 0.120 0.000 1.869 27 A HA -0.363 3.957 4.320 -0.000 0.000 0.218 27 A C 2.346 179.877 177.584 -0.089 0.000 1.203 27 A CA 2.748 54.789 52.037 0.007 0.000 0.638 27 A CB -0.631 18.203 19.000 -0.276 0.000 0.831 27 A HN 0.587 nan 8.150 nan 0.000 0.450 28 K N -0.753 119.556 120.400 -0.152 0.000 1.985 28 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 28 K C 1.894 178.405 176.600 -0.148 0.000 1.047 28 K CA 1.923 58.098 56.287 -0.186 0.000 0.932 28 K CB -0.390 31.972 32.500 -0.230 0.000 0.716 28 K HN 0.434 nan 8.250 nan 0.000 0.439 29 D N 0.377 120.654 120.400 -0.205 0.000 2.149 29 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 29 D C 1.986 178.354 176.300 0.114 0.000 1.001 29 D CA 1.228 55.182 54.000 -0.078 0.000 0.849 29 D CB -0.008 40.803 40.800 0.017 0.000 0.939 29 D HN 0.218 nan 8.370 nan 0.000 0.449 30 L N 0.017 121.335 121.223 0.158 0.000 2.012 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 30 L C 2.405 179.413 176.870 0.230 0.000 1.073 30 L CA 0.925 55.922 54.840 0.262 0.000 0.748 30 L CB -0.318 41.901 42.059 0.266 0.000 0.891 30 L HN 0.229 nan 8.230 nan 0.000 0.431 31 I N -0.883 119.731 120.570 0.073 0.000 2.676 31 I HA -0.210 3.960 4.170 -0.000 0.000 0.259 31 I C 2.427 178.596 176.117 0.086 0.000 1.194 31 I CA 1.170 62.507 61.300 0.063 0.000 1.473 31 I CB -0.125 37.805 38.000 -0.117 0.000 1.096 31 I HN 0.345 nan 8.210 nan 0.000 0.443 32 S N -0.632 115.103 115.700 0.058 0.000 2.460 32 S HA 0.005 4.475 4.470 -0.000 0.000 0.226 32 S C 1.330 175.977 174.600 0.078 0.000 1.057 32 S CA 0.309 58.536 58.200 0.044 0.000 0.948 32 S CB -0.156 63.041 63.200 -0.004 0.000 0.822 32 S HN 0.242 nan 8.310 nan 0.000 0.512 33 D N 0.109 120.574 120.400 0.108 0.000 2.360 33 D HA 0.265 4.905 4.640 -0.000 0.000 0.210 33 D C -0.231 176.154 176.300 0.143 0.000 1.047 33 D CA 0.204 54.274 54.000 0.116 0.000 0.854 33 D CB 0.362 41.237 40.800 0.126 0.000 0.936 33 D HN 0.359 nan 8.370 nan 0.000 0.514 34 C N 0.982 120.403 119.300 0.203 0.000 3.114 34 C HA 0.353 4.813 4.460 -0.000 0.000 0.215 34 C C 0.489 175.636 174.990 0.262 0.000 1.759 34 C CA -1.204 57.954 59.018 0.233 0.000 1.455 34 C CB -1.178 26.763 27.740 0.335 0.000 2.528 34 C HN 0.117 nan 8.230 nan 0.000 0.511 35 S N 1.859 117.668 115.700 0.181 0.000 2.626 35 S HA 0.307 4.777 4.470 -0.000 0.000 0.303 35 S C 0.083 174.739 174.600 0.094 0.000 1.256 35 S CA 1.058 59.357 58.200 0.165 0.000 1.069 35 S CB 0.224 63.484 63.200 0.099 0.000 0.807 35 S HN 0.835 nan 8.310 nan 0.000 0.500 36 S N 2.121 117.876 115.700 0.092 0.000 2.595 36 S HA 0.481 4.951 4.470 -0.000 0.000 0.270 36 S C 0.541 175.148 174.600 0.013 0.000 1.145 36 S CA 0.001 58.144 58.200 -0.095 0.000 0.825 36 S CB 0.809 63.727 63.200 -0.470 0.000 1.107 36 S HN 0.973 nan 8.310 nan 0.000 0.461 37 T N -0.685 113.862 114.554 -0.012 0.000 3.037 37 T HA 0.341 4.691 4.350 -0.000 0.000 0.251 37 T C 0.392 175.151 174.700 0.098 0.000 1.079 37 T CA 0.320 62.467 62.100 0.079 0.000 1.067 37 T CB -0.063 68.834 68.868 0.048 0.000 0.948 37 T HN 0.535 nan 8.240 nan 0.000 0.496 38 T N 1.565 116.092 114.554 -0.046 0.000 2.921 38 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 38 T C -1.960 172.636 174.700 -0.173 0.000 1.013 38 T CA -0.526 61.571 62.100 -0.005 0.000 0.990 38 T CB 1.380 70.240 68.868 -0.013 0.000 1.023 38 T HN 0.201 nan 8.240 nan 0.000 0.447 39 Y N 1.085 121.446 120.300 0.101 0.000 2.361 39 Y HA 0.596 5.146 4.550 -0.000 0.000 0.337 39 Y C -0.325 175.618 175.900 0.071 0.000 0.965 39 Y CA -1.090 57.065 58.100 0.091 0.000 1.091 39 Y CB 1.700 40.202 38.460 0.071 0.000 1.182 39 Y HN 0.334 nan 8.280 nan 0.000 0.450 40 V N 5.165 125.216 119.914 0.227 0.000 2.409 40 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 40 V C -0.742 175.483 176.094 0.217 0.000 1.020 40 V CA -0.749 61.689 62.300 0.230 0.000 0.848 40 V CB 1.566 33.507 31.823 0.197 0.000 0.990 40 V HN 0.542 nan 8.190 nan 0.000 0.430 41 L N 6.909 128.261 121.223 0.216 0.000 2.275 41 L HA 0.678 5.018 4.340 -0.000 0.000 0.288 41 L C -0.381 176.567 176.870 0.130 0.000 1.046 41 L CA 0.274 55.218 54.840 0.172 0.000 0.805 41 L CB 1.526 43.700 42.059 0.192 0.000 1.193 41 L HN 0.470 nan 8.230 nan 0.000 0.426 42 V N 4.460 124.428 119.914 0.090 0.000 2.555 42 V HA 0.853 4.973 4.120 -0.000 0.000 0.302 42 V C 0.002 176.113 176.094 0.028 0.000 1.038 42 V CA -0.336 62.004 62.300 0.066 0.000 0.887 42 V CB 1.652 33.492 31.823 0.028 0.000 0.991 42 V HN 0.898 nan 8.190 nan 0.000 0.434 43 T N 2.184 116.754 114.554 0.027 0.000 2.686 43 T HA 0.374 4.724 4.350 -0.000 0.000 0.308 43 T C -2.052 172.641 174.700 -0.011 0.000 1.667 43 T CA -0.416 61.674 62.100 -0.016 0.000 0.987 43 T CB 1.761 70.612 68.868 -0.029 0.000 1.652 43 T HN 0.970 nan 8.240 nan 0.000 0.496 44 D N -0.490 119.896 120.400 -0.023 0.000 2.440 44 D HA 0.426 5.066 4.640 -0.000 0.000 0.258 44 D C 1.630 177.918 176.300 -0.019 0.000 1.092 44 D CA 0.223 54.209 54.000 -0.024 0.000 1.016 44 D CB 0.420 41.209 40.800 -0.018 0.000 1.141 44 D HN 0.578 nan 8.370 nan 0.000 0.552 45 T N -2.020 112.518 114.554 -0.027 0.000 2.759 45 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 45 T C 1.373 176.077 174.700 0.007 0.000 1.042 45 T CA 0.991 63.081 62.100 -0.018 0.000 1.140 45 T CB -0.506 68.346 68.868 -0.028 0.000 0.864 45 T HN 0.325 nan 8.240 nan 0.000 0.455 46 N N 2.069 120.777 118.700 0.012 0.000 2.039 46 N HA -0.015 4.725 4.740 -0.000 0.000 0.193 46 N C 2.078 177.623 175.510 0.059 0.000 1.044 46 N CA 1.855 54.923 53.050 0.030 0.000 0.847 46 N CB -0.365 38.139 38.487 0.029 0.000 1.030 46 N HN 0.623 nan 8.380 nan 0.000 0.422 47 I N -0.975 119.634 120.570 0.065 0.000 2.546 47 I HA 0.035 4.205 4.170 -0.000 0.000 0.255 47 I C 2.369 178.591 176.117 0.174 0.000 1.163 47 I CA 1.002 62.385 61.300 0.139 0.000 1.457 47 I CB -0.958 37.056 38.000 0.024 0.000 1.092 47 I HN -0.041 nan 8.210 nan 0.000 0.434 48 G N 2.069 110.927 108.800 0.097 0.000 2.414 48 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 48 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 48 G C 1.805 176.777 174.900 0.119 0.000 1.188 48 G CA 1.164 46.331 45.100 0.113 0.000 0.783 48 G HN 0.537 nan 8.290 nan 0.000 0.537 49 S N 0.579 116.320 115.700 0.068 0.000 2.440 49 S HA -0.015 4.455 4.470 -0.000 0.000 0.238 49 S C 2.184 176.800 174.600 0.026 0.000 1.010 49 S CA 1.143 59.371 58.200 0.047 0.000 0.972 49 S CB -0.239 62.975 63.200 0.024 0.000 0.774 49 S HN 0.415 nan 8.310 nan 0.000 0.501 50 I N -1.423 119.145 120.570 -0.003 0.000 2.731 50 I HA 0.077 4.247 4.170 -0.000 0.000 0.260 50 I C 1.657 177.622 176.117 -0.253 0.000 1.138 50 I CA 0.948 62.137 61.300 -0.185 0.000 1.461 50 I CB -0.051 37.753 38.000 -0.327 0.000 1.128 50 I HN 0.211 nan 8.210 nan 0.000 0.438 51 Y N 0.074 120.507 120.300 0.222 0.000 2.467 51 Y HA 0.007 4.557 4.550 -0.000 0.000 0.259 51 Y C 2.738 178.972 175.900 0.556 0.000 1.084 51 Y CA 0.697 59.029 58.100 0.387 0.000 1.275 51 Y CB -0.290 38.341 38.460 0.285 0.000 1.208 51 Y HN 0.097 nan 8.280 nan 0.000 0.511 52 T N -2.201 112.656 114.554 0.505 0.000 2.812 52 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 52 T C -0.560 174.372 174.700 0.387 0.000 1.042 52 T CA 0.790 63.187 62.100 0.495 0.000 1.140 52 T CB -1.416 67.642 68.868 0.316 0.000 0.870 52 T HN 0.034 nan 8.240 nan 0.000 0.445 53 P HA -0.204 nan 4.420 nan 0.000 0.216 53 P C 2.237 179.634 177.300 0.161 0.000 1.167 53 P CA 2.300 65.503 63.100 0.172 0.000 0.914 53 P CB -0.396 31.378 31.700 0.123 0.000 0.793 54 S N -1.652 114.164 115.700 0.195 0.000 2.402 54 S HA -0.242 4.228 4.470 -0.000 0.000 0.233 54 S C 1.924 176.550 174.600 0.044 0.000 1.030 54 S CA 1.315 59.591 58.200 0.126 0.000 1.003 54 S CB -1.775 61.534 63.200 0.182 0.000 0.813 54 S HN 0.042 nan 8.310 nan 0.000 0.477 55 F N 2.717 122.623 119.950 -0.074 0.000 2.206 55 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 55 F C 2.307 178.050 175.800 -0.094 0.000 1.090 55 F CA 1.168 58.995 58.000 -0.288 0.000 1.323 55 F CB -0.416 38.352 39.000 -0.387 0.000 1.028 55 F HN 0.218 nan 8.300 nan 0.000 0.492 56 E N -0.252 119.935 120.200 -0.020 0.000 2.118 56 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 56 E C 1.956 178.507 176.600 -0.080 0.000 0.992 56 E CA 1.506 57.878 56.400 -0.047 0.000 0.804 56 E CB -0.254 29.481 29.700 0.058 0.000 0.741 56 E HN 0.408 nan 8.360 nan 0.000 0.458 57 E N 1.190 121.338 120.200 -0.088 0.000 2.046 57 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 57 E C 1.931 178.428 176.600 -0.172 0.000 0.982 57 E CA 1.368 57.712 56.400 -0.093 0.000 0.800 57 E CB -0.272 29.392 29.700 -0.060 0.000 0.756 57 E HN 0.192 nan 8.360 nan 0.000 0.449 58 A N -0.241 122.426 122.820 -0.255 0.000 2.024 58 A HA -0.134 4.185 4.320 -0.000 0.000 0.220 58 A C 2.140 179.488 177.584 -0.393 0.000 1.164 58 A CA 1.427 53.274 52.037 -0.316 0.000 0.643 58 A CB -0.873 17.909 19.000 -0.364 0.000 0.806 58 A HN 0.458 nan 8.150 nan 0.000 0.451 59 F N 0.544 120.092 119.950 -0.670 0.000 2.074 59 F HA -0.062 4.465 4.527 -0.000 0.000 0.293 59 F C 2.429 178.023 175.800 -0.343 0.000 1.116 59 F CA 1.605 59.234 58.000 -0.619 0.000 1.212 59 F CB -0.343 38.225 39.000 -0.720 0.000 0.998 59 F HN 0.094 nan 8.300 nan 0.000 0.471 60 R N 0.513 120.874 120.500 -0.232 0.000 2.103 60 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 60 R C 2.331 178.467 176.300 -0.274 0.000 1.142 60 R CA 1.841 57.801 56.100 -0.234 0.000 0.960 60 R CB -0.680 29.574 30.300 -0.077 0.000 0.858 60 R HN 0.329 nan 8.270 nan 0.000 0.439 61 K N 0.590 120.847 120.400 -0.238 0.000 2.009 61 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 61 K C 2.142 178.597 176.600 -0.241 0.000 1.049 61 K CA 1.282 57.447 56.287 -0.203 0.000 0.929 61 K CB 0.014 32.409 32.500 -0.175 0.000 0.714 61 K HN -0.089 nan 8.250 nan 0.000 0.440 62 R N -0.029 120.281 120.500 -0.317 0.000 2.276 62 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 62 R C 1.361 177.443 176.300 -0.363 0.000 1.017 62 R CA 0.916 56.831 56.100 -0.308 0.000 1.010 62 R CB -0.163 29.955 30.300 -0.304 0.000 0.900 62 R HN 0.367 nan 8.270 nan 0.000 0.469 63 A N -0.779 121.744 122.820 -0.495 0.000 2.220 63 A HA 0.285 4.605 4.320 -0.000 0.000 0.211 63 A C 2.009 179.430 177.584 -0.272 0.000 1.176 63 A CA 0.675 52.424 52.037 -0.479 0.000 0.834 63 A CB -0.011 18.488 19.000 -0.835 0.000 0.868 63 A HN 0.208 nan 8.150 nan 0.000 0.488 64 A N 0.417 123.101 122.820 -0.227 0.000 1.940 64 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 64 A C 1.893 179.413 177.584 -0.107 0.000 1.176 64 A CA 2.074 54.025 52.037 -0.143 0.000 0.631 64 A CB -0.330 18.596 19.000 -0.124 0.000 0.814 64 A HN 0.496 nan 8.150 nan 0.000 0.446 65 E N -0.456 119.676 120.200 -0.112 0.000 2.216 65 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 65 E C 0.362 176.921 176.600 -0.068 0.000 0.988 65 E CA 0.125 56.477 56.400 -0.081 0.000 0.834 65 E CB -0.128 29.524 29.700 -0.080 0.000 0.772 65 E HN 0.438 nan 8.360 nan 0.000 0.479 66 I N 1.290 121.810 120.570 -0.084 0.000 2.556 66 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 66 I C 0.317 176.413 176.117 -0.035 0.000 1.114 66 I CA 0.485 61.751 61.300 -0.056 0.000 1.418 66 I CB 0.695 38.657 38.000 -0.063 0.000 1.394 66 I HN -0.046 nan 8.210 nan 0.000 0.552 67 T N 7.119 121.664 114.554 -0.015 0.000 2.952 67 T HA 0.561 4.911 4.350 -0.000 0.000 0.305 67 T C -2.283 172.422 174.700 0.008 0.000 1.064 67 T CA -0.904 61.194 62.100 -0.004 0.000 1.008 67 T CB 1.554 70.417 68.868 -0.009 0.000 1.078 67 T HN 0.523 nan 8.240 nan 0.000 0.459 68 P HA 0.347 nan 4.420 nan 0.000 0.272 68 P C -0.462 176.854 177.300 0.026 0.000 1.223 68 P CA -0.458 62.653 63.100 0.018 0.000 0.784 68 P CB 0.508 32.222 31.700 0.022 0.000 0.923 69 S N 3.204 118.917 115.700 0.022 0.000 2.563 69 S HA 0.115 4.585 4.470 -0.000 0.000 0.294 69 S C -1.432 173.214 174.600 0.075 0.000 1.279 69 S CA -0.462 57.755 58.200 0.028 0.000 1.069 69 S CB -0.501 62.713 63.200 0.023 0.000 0.828 69 S HN 0.488 nan 8.310 nan 0.000 0.497 70 P HA 0.427 nan 4.420 nan 0.000 0.281 70 P C -0.846 176.636 177.300 0.304 0.000 1.281 70 P CA -0.868 62.371 63.100 0.232 0.000 0.811 70 P CB 0.783 32.685 31.700 0.337 0.000 1.154 71 R N -0.290 120.435 120.500 0.375 0.000 2.854 71 R HA 0.797 5.137 4.340 -0.000 0.000 0.271 71 R C -1.372 175.129 176.300 0.335 0.000 0.994 71 R CA -1.188 55.110 56.100 0.330 0.000 0.945 71 R CB 0.946 31.355 30.300 0.181 0.000 1.194 71 R HN 0.306 nan 8.270 nan 0.000 0.476 72 L N 2.516 123.826 121.223 0.146 0.000 2.372 72 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 72 L C -1.676 175.226 176.870 0.054 0.000 0.989 72 L CA -0.538 54.231 54.840 -0.118 0.000 0.841 72 L CB 1.586 43.232 42.059 -0.690 0.000 1.225 72 L HN 0.652 nan 8.230 nan 0.000 0.414 73 L N 5.803 127.115 121.223 0.149 0.000 2.325 73 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 73 L C -0.600 176.501 176.870 0.385 0.000 1.023 73 L CA -0.718 54.296 54.840 0.290 0.000 0.811 73 L CB 1.940 44.160 42.059 0.269 0.000 1.249 73 L HN 0.521 nan 8.230 nan 0.000 0.431 74 I N 1.803 122.615 120.570 0.402 0.000 2.509 74 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 74 I C -1.368 174.718 176.117 -0.052 0.000 1.020 74 I CA -0.695 60.728 61.300 0.204 0.000 1.088 74 I CB 2.118 40.197 38.000 0.131 0.000 1.267 74 I HN 0.434 nan 8.210 nan 0.000 0.430 75 Y N 5.406 125.504 120.300 -0.336 0.000 2.326 75 Y HA 0.455 5.005 4.550 -0.000 0.000 0.329 75 Y C -1.001 174.708 175.900 -0.319 0.000 0.973 75 Y CA -0.745 56.974 58.100 -0.635 0.000 1.162 75 Y CB 1.288 39.223 38.460 -0.876 0.000 1.147 75 Y HN 0.501 nan 8.280 nan 0.000 0.456 76 N N 4.385 122.736 118.700 -0.580 0.000 2.476 76 N HA 0.606 5.345 4.740 -0.000 0.000 0.257 76 N C -0.227 175.050 175.510 -0.388 0.000 0.970 76 N CA -0.401 52.457 53.050 -0.320 0.000 0.938 76 N CB 1.161 39.516 38.487 -0.220 0.000 1.144 76 N HN 0.808 nan 8.380 nan 0.000 0.500 77 R N 2.037 122.461 120.500 -0.127 0.000 2.691 77 R HA 0.726 5.066 4.340 -0.000 0.000 0.259 77 R C -2.673 173.601 176.300 -0.043 0.000 1.048 77 R CA -1.666 54.410 56.100 -0.040 0.000 1.086 77 R CB -0.692 29.685 30.300 0.129 0.000 1.166 77 R HN 0.377 nan 8.270 nan 0.000 0.526 78 P HA 0.240 nan 4.420 nan 0.000 0.279 78 P C -2.445 174.849 177.300 -0.009 0.000 1.239 78 P CA -1.144 61.943 63.100 -0.022 0.000 0.789 78 P CB 0.870 32.560 31.700 -0.016 0.000 0.933 79 P HA 0.320 nan 4.420 nan 0.000 0.274 79 P C -0.066 177.233 177.300 -0.001 0.000 1.231 79 P CA 0.424 63.521 63.100 -0.005 0.000 0.790 79 P CB 0.671 32.369 31.700 -0.002 0.000 0.951 80 G N 1.466 110.265 108.800 -0.001 0.000 2.484 80 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.685 80 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.685 80 G C 0.355 175.256 174.900 0.001 0.000 1.294 80 G CA -0.174 44.927 45.100 0.002 0.000 0.879 80 G HN 0.469 nan 8.290 nan 0.000 0.646 81 E N -0.448 119.754 120.200 0.002 0.000 2.401 81 E HA -0.013 4.337 4.350 -0.000 0.000 0.199 81 E C 2.423 179.024 176.600 0.001 0.000 1.023 81 E CA 1.616 58.016 56.400 -0.001 0.000 0.859 81 E CB 0.116 29.818 29.700 0.003 0.000 0.780 81 E HN 1.110 nan 8.360 nan 0.000 0.523 82 V N -0.457 119.460 119.914 0.005 0.000 2.867 82 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 82 V C 1.717 177.817 176.094 0.010 0.000 1.099 82 V CA 2.100 64.404 62.300 0.007 0.000 1.122 82 V CB -0.264 31.564 31.823 0.008 0.000 0.708 82 V HN 0.280 nan 8.190 nan 0.000 0.490 83 S N -0.739 114.967 115.700 0.009 0.000 2.496 83 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 83 S C 1.102 175.710 174.600 0.014 0.000 0.996 83 S CA 0.231 58.441 58.200 0.015 0.000 0.927 83 S CB -0.125 63.085 63.200 0.016 0.000 0.774 83 S HN 0.525 nan 8.310 nan 0.000 0.524 84 K N 3.426 123.831 120.400 0.009 0.000 2.278 84 K HA 0.144 4.464 4.320 -0.000 0.000 0.237 84 K C -0.318 176.293 176.600 0.018 0.000 1.229 84 K CA -0.058 56.236 56.287 0.011 0.000 1.155 84 K CB -0.166 32.330 32.500 -0.007 0.000 1.590 84 K HN 0.366 nan 8.250 nan 0.000 0.290 85 S N -0.647 115.069 115.700 0.026 0.000 2.595 85 S HA 0.375 4.845 4.470 -0.000 0.000 0.281 85 S C 0.726 175.346 174.600 0.033 0.000 1.117 85 S CA -1.057 57.159 58.200 0.027 0.000 0.873 85 S CB 2.041 65.253 63.200 0.019 0.000 1.108 85 S HN 0.404 nan 8.310 nan 0.000 0.477 86 R N 0.272 120.792 120.500 0.034 0.000 2.139 86 R HA -0.161 4.179 4.340 -0.000 0.000 0.243 86 R C 2.190 178.494 176.300 0.007 0.000 1.145 86 R CA 1.918 58.034 56.100 0.026 0.000 0.976 86 R CB -0.352 29.963 30.300 0.024 0.000 0.866 86 R HN 0.776 nan 8.270 nan 0.000 0.449 87 Q N -0.077 119.731 119.800 0.012 0.000 2.096 87 Q HA -0.066 4.274 4.340 -0.000 0.000 0.197 87 Q C 1.705 177.713 176.000 0.013 0.000 0.964 87 Q CA 1.984 57.795 55.803 0.013 0.000 0.838 87 Q CB -0.015 28.734 28.738 0.019 0.000 0.906 87 Q HN 0.160 nan 8.270 nan 0.000 0.444 88 T N 0.578 115.141 114.554 0.015 0.000 2.788 88 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 88 T C 1.549 176.227 174.700 -0.037 0.000 1.044 88 T CA 1.465 63.575 62.100 0.016 0.000 1.139 88 T CB -0.217 68.666 68.868 0.025 0.000 0.867 88 T HN 0.328 nan 8.240 nan 0.000 0.454 89 K N 1.025 121.399 120.400 -0.043 0.000 2.211 89 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 89 K C 2.288 178.831 176.600 -0.094 0.000 1.050 89 K CA 1.016 57.247 56.287 -0.093 0.000 0.945 89 K CB -0.182 32.262 32.500 -0.093 0.000 0.732 89 K HN 0.308 nan 8.250 nan 0.000 0.451 90 A N 0.805 123.595 122.820 -0.050 0.000 2.072 90 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 90 A C 1.313 178.900 177.584 0.006 0.000 1.156 90 A CA 1.144 53.165 52.037 -0.027 0.000 0.701 90 A CB -0.060 18.933 19.000 -0.012 0.000 0.816 90 A HN 0.300 nan 8.150 nan 0.000 0.458 91 D N 0.277 120.684 120.400 0.011 0.000 2.137 91 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 91 D C 1.837 178.155 176.300 0.030 0.000 0.970 91 D CA 0.904 54.948 54.000 0.073 0.000 0.837 91 D CB -0.295 40.581 40.800 0.127 0.000 0.981 91 D HN 0.478 nan 8.370 nan 0.000 0.475 92 I N 1.297 121.733 120.570 -0.223 0.000 2.226 92 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 92 I C 2.252 178.307 176.117 -0.104 0.000 1.100 92 I CA 1.120 62.101 61.300 -0.532 0.000 1.374 92 I CB -0.188 37.426 38.000 -0.643 0.000 1.057 92 I HN -0.019 nan 8.210 nan 0.000 0.413 93 E N 0.822 120.999 120.200 -0.038 0.000 2.015 93 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 93 E C 1.744 178.438 176.600 0.157 0.000 0.991 93 E CA 1.350 57.805 56.400 0.092 0.000 0.802 93 E CB -0.142 29.596 29.700 0.062 0.000 0.759 93 E HN 0.435 nan 8.360 nan 0.000 0.447 94 D N 0.031 120.502 120.400 0.119 0.000 2.221 94 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 94 D C 1.486 177.890 176.300 0.174 0.000 0.982 94 D CA 0.702 54.776 54.000 0.122 0.000 0.857 94 D CB -0.291 40.571 40.800 0.104 0.000 0.934 94 D HN 0.282 nan 8.370 nan 0.000 0.475 95 W N 1.159 122.482 121.300 0.038 0.000 2.378 95 W HA -0.091 4.569 4.660 0.000 0.000 0.313 95 W C 2.377 178.927 176.519 0.051 0.000 1.197 95 W CA 1.150 58.539 57.345 0.074 0.000 1.304 95 W CB -0.415 29.136 29.460 0.151 0.000 1.148 95 W HN -0.172 nan 8.180 nan 0.000 0.494 96 M N 0.190 119.831 119.600 0.067 0.000 2.108 96 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 96 M C 2.104 178.363 176.300 -0.069 0.000 1.066 96 M CA 1.740 56.938 55.300 -0.169 0.000 1.107 96 M CB -0.864 31.602 32.600 -0.223 0.000 1.356 96 M HN 0.036 nan 8.290 nan 0.000 0.406 97 L N -1.037 120.245 121.223 0.099 0.000 2.362 97 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 97 L C 1.885 178.739 176.870 -0.028 0.000 1.134 97 L CA 0.583 55.472 54.840 0.081 0.000 0.807 97 L CB -0.288 41.815 42.059 0.073 0.000 0.927 97 L HN 0.192 nan 8.230 nan 0.000 0.447 98 S N -1.525 114.119 115.700 -0.092 0.000 2.556 98 S HA 0.088 4.558 4.470 -0.000 0.000 0.216 98 S C 0.724 175.208 174.600 -0.193 0.000 0.970 98 S CA -0.255 57.878 58.200 -0.113 0.000 0.912 98 S CB 0.104 63.267 63.200 -0.062 0.000 0.790 98 S HN 0.263 nan 8.310 nan 0.000 0.504 99 Q N 2.008 121.630 119.800 -0.297 0.000 2.471 99 Q HA 0.168 4.508 4.340 -0.000 0.000 0.223 99 Q C 0.005 175.916 176.000 -0.149 0.000 1.045 99 Q CA 0.224 55.847 55.803 -0.300 0.000 0.956 99 Q CB 0.233 28.729 28.738 -0.403 0.000 1.249 99 Q HN 0.350 nan 8.270 nan 0.000 0.549 100 N N 1.634 120.269 118.700 -0.108 0.000 2.518 100 N HA 0.296 5.036 4.740 -0.000 0.000 0.254 100 N C -2.214 173.272 175.510 -0.039 0.000 0.979 100 N CA -1.166 51.849 53.050 -0.057 0.000 0.930 100 N CB 1.086 39.551 38.487 -0.037 0.000 1.152 100 N HN 0.324 nan 8.380 nan 0.000 0.505 101 P HA 0.437 nan 4.420 nan 0.000 0.278 101 P C -2.871 174.401 177.300 -0.046 0.000 1.266 101 P CA -1.234 61.848 63.100 -0.031 0.000 0.807 101 P CB 0.228 31.919 31.700 -0.014 0.000 1.094 102 P HA -0.012 nan 4.420 nan 0.000 0.269 102 P C -0.286 177.013 177.300 -0.002 0.000 1.211 102 P CA 0.036 63.118 63.100 -0.031 0.000 0.781 102 P CB 0.163 31.856 31.700 -0.012 0.000 0.877 103 C N 2.811 122.128 119.300 0.028 0.000 2.566 103 C HA 0.505 4.965 4.460 -0.000 0.000 0.393 103 C C 1.359 176.473 174.990 0.206 0.000 1.309 103 C CA 0.232 59.288 59.018 0.062 0.000 1.801 103 C CB -0.557 27.158 27.740 -0.040 0.000 2.493 103 C HN 0.658 nan 8.230 nan 0.000 0.575 104 G N 2.358 111.235 108.800 0.128 0.000 2.613 104 G HA2 0.373 4.333 3.960 -0.000 0.000 0.303 104 G HA3 0.373 4.333 3.960 -0.000 0.000 0.303 104 G C 0.575 175.566 174.900 0.151 0.000 1.312 104 G CA -0.681 44.490 45.100 0.119 0.000 1.036 104 G HN 0.750 nan 8.290 nan 0.000 0.513 105 R N -0.224 120.333 120.500 0.095 0.000 2.377 105 R HA -0.047 4.293 4.340 -0.000 0.000 0.207 105 R C 1.119 177.473 176.300 0.091 0.000 1.075 105 R CA 1.199 57.360 56.100 0.102 0.000 1.035 105 R CB 0.154 30.488 30.300 0.057 0.000 0.857 105 R HN 0.657 nan 8.270 nan 0.000 0.475 106 D N -0.866 119.568 120.400 0.058 0.000 2.349 106 D HA -0.029 4.611 4.640 -0.000 0.000 0.214 106 D C -0.074 176.212 176.300 -0.024 0.000 1.063 106 D CA 0.002 54.014 54.000 0.021 0.000 0.847 106 D CB 0.059 40.860 40.800 0.002 0.000 0.933 106 D HN -0.220 nan 8.370 nan 0.000 0.513 107 T N 0.691 115.249 114.554 0.007 0.000 2.934 107 T HA 0.195 4.545 4.350 -0.000 0.000 0.306 107 T C 0.073 174.755 174.700 -0.031 0.000 1.042 107 T CA -0.053 62.022 62.100 -0.041 0.000 1.145 107 T CB 1.771 70.624 68.868 -0.025 0.000 0.982 107 T HN -0.099 nan 8.240 nan 0.000 0.544 108 V N 4.872 124.725 119.914 -0.101 0.000 2.350 108 V HA 0.277 4.397 4.120 -0.000 0.000 0.285 108 V C 0.056 176.241 176.094 0.152 0.000 1.014 108 V CA -0.752 61.564 62.300 0.027 0.000 0.831 108 V CB 1.544 33.337 31.823 -0.050 0.000 1.000 108 V HN 0.706 nan 8.190 nan 0.000 0.433 109 V N 6.726 126.760 119.914 0.200 0.000 2.465 109 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 109 V C 0.064 176.324 176.094 0.276 0.000 1.045 109 V CA -0.321 62.104 62.300 0.209 0.000 0.938 109 V CB 1.507 33.421 31.823 0.151 0.000 0.986 109 V HN 0.651 nan 8.190 nan 0.000 0.467 110 I N 4.073 124.785 120.570 0.236 0.000 2.330 110 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 110 I C 0.541 176.744 176.117 0.143 0.000 1.001 110 I CA -0.438 60.991 61.300 0.214 0.000 1.193 110 I CB 1.503 39.626 38.000 0.205 0.000 1.345 110 I HN 0.662 nan 8.210 nan 0.000 0.461 111 A N 7.539 130.444 122.820 0.143 0.000 2.527 111 A HA 0.466 4.786 4.320 -0.000 0.000 0.313 111 A C -0.522 177.025 177.584 -0.062 0.000 1.410 111 A CA -0.278 51.802 52.037 0.072 0.000 1.060 111 A CB -0.003 19.087 19.000 0.151 0.000 1.137 111 A HN 0.636 nan 8.150 nan 0.000 0.542 112 L N 3.789 124.931 121.223 -0.135 0.000 2.321 112 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 112 L C 0.329 177.008 176.870 -0.318 0.000 1.050 112 L CA 0.983 55.623 54.840 -0.333 0.000 0.893 112 L CB 0.341 42.176 42.059 -0.373 0.000 1.272 112 L HN 0.893 nan 8.230 nan 0.000 0.435 113 G N 1.675 110.268 108.800 -0.345 0.000 2.323 113 G HA2 0.419 4.379 3.960 -0.000 0.000 0.291 113 G HA3 0.419 4.379 3.960 -0.000 0.000 0.291 113 G C -0.455 174.303 174.900 -0.236 0.000 1.278 113 G CA -0.244 44.689 45.100 -0.277 0.000 0.860 113 G HN 0.714 nan 8.290 nan 0.000 0.504 114 G N -0.989 107.713 108.800 -0.164 0.000 2.624 114 G HA2 0.491 4.451 3.960 -0.000 0.000 0.217 114 G HA3 0.491 4.451 3.960 -0.000 0.000 0.217 114 G C 1.490 176.338 174.900 -0.087 0.000 1.506 114 G CA 0.790 45.814 45.100 -0.126 0.000 1.072 114 G HN 1.643 nan 8.290 nan 0.000 0.568 115 G N -1.265 107.496 108.800 -0.066 0.000 2.422 115 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 115 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 115 G C 1.656 176.526 174.900 -0.050 0.000 1.140 115 G CA 1.268 46.335 45.100 -0.056 0.000 0.775 115 G HN 0.361 nan 8.290 nan 0.000 0.545 116 V N 1.147 121.033 119.914 -0.047 0.000 2.237 116 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 116 V C 2.734 178.814 176.094 -0.025 0.000 1.046 116 V CA 1.579 63.858 62.300 -0.035 0.000 1.007 116 V CB -0.416 31.391 31.823 -0.027 0.000 0.638 116 V HN 0.360 nan 8.190 nan 0.000 0.445 117 I N 0.491 121.041 120.570 -0.033 0.000 2.361 117 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 117 I C 2.449 178.561 176.117 -0.008 0.000 1.133 117 I CA 1.452 62.737 61.300 -0.026 0.000 1.413 117 I CB -0.721 37.250 38.000 -0.048 0.000 1.073 117 I HN 0.421 nan 8.210 nan 0.000 0.424 118 G N 0.378 109.171 108.800 -0.010 0.000 2.414 118 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 118 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 118 G C 1.265 176.198 174.900 0.055 0.000 1.188 118 G CA 0.720 45.841 45.100 0.035 0.000 0.783 118 G HN 0.239 nan 8.290 nan 0.000 0.537 119 D N 0.100 120.511 120.400 0.018 0.000 2.123 119 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 119 D C 2.386 178.708 176.300 0.036 0.000 0.992 119 D CA 0.665 54.672 54.000 0.011 0.000 0.833 119 D CB -0.320 40.460 40.800 -0.032 0.000 0.954 119 D HN 0.227 nan 8.370 nan 0.000 0.455 120 L N 0.715 121.956 121.223 0.030 0.000 1.988 120 L HA -0.131 4.208 4.340 -0.000 0.000 0.207 120 L C 2.235 179.116 176.870 0.018 0.000 1.071 120 L CA 1.866 56.734 54.840 0.046 0.000 0.744 120 L CB -1.094 40.973 42.059 0.014 0.000 0.893 120 L HN -0.050 nan 8.230 nan 0.000 0.433 121 T N -0.332 114.217 114.554 -0.008 0.000 2.699 121 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 121 T C 1.669 176.286 174.700 -0.138 0.000 1.036 121 T CA 1.424 63.499 62.100 -0.040 0.000 1.147 121 T CB -1.041 67.844 68.868 0.029 0.000 0.862 121 T HN 0.618 nan 8.240 nan 0.000 0.446 122 G N 0.354 109.061 108.800 -0.155 0.000 2.422 122 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 122 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 122 G C 1.328 176.072 174.900 -0.260 0.000 1.140 122 G CA 0.245 45.017 45.100 -0.546 0.000 0.775 122 G HN 0.430 nan 8.290 nan 0.000 0.545 123 F N 1.414 121.223 119.950 -0.235 0.000 2.163 123 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 123 F C 2.628 178.292 175.800 -0.228 0.000 1.094 123 F CA 0.423 58.306 58.000 -0.195 0.000 1.290 123 F CB -0.569 38.357 39.000 -0.124 0.000 1.017 123 F HN 0.010 nan 8.300 nan 0.000 0.483 124 V N 0.669 120.446 119.914 -0.228 0.000 2.332 124 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 124 V C 2.787 178.721 176.094 -0.266 0.000 1.055 124 V CA 1.915 64.032 62.300 -0.305 0.000 1.038 124 V CB -1.601 30.093 31.823 -0.215 0.000 0.651 124 V HN 0.429 nan 8.190 nan 0.000 0.450 125 A N 0.425 123.084 122.820 -0.268 0.000 1.972 125 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 125 A C 2.541 179.864 177.584 -0.435 0.000 1.169 125 A CA 2.142 54.048 52.037 -0.219 0.000 0.635 125 A CB -0.684 18.197 19.000 -0.199 0.000 0.810 125 A HN 0.700 nan 8.150 nan 0.000 0.446 126 S N -0.399 114.865 115.700 -0.728 0.000 2.402 126 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 126 S C 1.676 175.741 174.600 -0.891 0.000 1.021 126 S CA 1.917 59.298 58.200 -1.364 0.000 0.974 126 S CB -0.865 61.938 63.200 -0.662 0.000 0.800 126 S HN 0.810 nan 8.310 nan 0.000 0.484 127 T N -3.349 110.883 114.554 -0.537 0.000 3.044 127 T HA 0.265 4.615 4.350 -0.000 0.000 0.260 127 T C 0.159 174.698 174.700 -0.269 0.000 1.019 127 T CA -0.592 61.269 62.100 -0.399 0.000 0.921 127 T CB -0.636 67.981 68.868 -0.418 0.000 1.053 127 T HN 0.336 nan 8.240 nan 0.000 0.533 128 Y N 3.174 123.282 120.300 -0.321 0.000 2.650 128 Y HA 0.345 4.895 4.550 -0.000 0.000 0.342 128 Y C 1.101 176.906 175.900 -0.158 0.000 1.110 128 Y CA -0.671 57.304 58.100 -0.208 0.000 1.438 128 Y CB -0.367 37.998 38.460 -0.158 0.000 1.181 128 Y HN 0.267 nan 8.280 nan 0.000 0.526 129 M N 5.298 124.564 119.600 -0.557 0.000 2.612 129 M HA -0.466 4.014 4.480 -0.000 0.000 0.194 129 M C 0.628 176.803 176.300 -0.209 0.000 0.530 129 M CA 1.425 56.488 55.300 -0.395 0.000 0.548 129 M CB -0.810 31.549 32.600 -0.402 0.000 2.013 129 M HN 0.905 nan 8.290 nan 0.000 0.711 130 R N -2.744 117.628 120.500 -0.213 0.000 3.854 130 R HA -0.091 4.249 4.340 -0.000 0.000 0.430 130 R C 0.319 176.484 176.300 -0.225 0.000 1.068 130 R CA 0.649 56.635 56.100 -0.190 0.000 1.104 130 R CB -2.309 27.920 30.300 -0.118 0.000 1.729 130 R HN 1.200 nan 8.270 nan 0.000 0.533 131 G N -0.361 108.308 108.800 -0.220 0.000 3.162 131 G HA2 0.259 4.219 3.960 -0.000 0.000 0.599 131 G HA3 0.259 4.219 3.960 -0.000 0.000 0.599 131 G C -0.581 174.420 174.900 0.168 0.000 1.335 131 G CA -0.445 44.531 45.100 -0.207 0.000 1.091 131 G HN 0.729 nan 8.290 nan 0.000 0.570 132 V N -0.072 120.002 119.914 0.266 0.000 3.074 132 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 132 V C 0.520 176.903 176.094 0.481 0.000 1.117 132 V CA -1.665 60.828 62.300 0.322 0.000 1.014 132 V CB 1.781 33.746 31.823 0.237 0.000 1.057 132 V HN 0.927 nan 8.190 nan 0.000 0.438 133 R N 1.120 121.825 120.500 0.341 0.000 2.679 133 R HA 0.594 4.934 4.340 -0.000 0.000 0.269 133 R C -0.958 175.592 176.300 0.417 0.000 1.076 133 R CA 0.044 56.344 56.100 0.333 0.000 1.160 133 R CB 0.753 31.160 30.300 0.178 0.000 1.054 133 R HN 0.968 nan 8.270 nan 0.000 0.507 134 Y N -1.880 118.515 120.300 0.159 0.000 2.624 134 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 134 Y C -1.573 174.394 175.900 0.112 0.000 1.155 134 Y CA -1.433 56.758 58.100 0.152 0.000 1.046 134 Y CB 0.741 39.310 38.460 0.182 0.000 1.316 134 Y HN 0.342 nan 8.280 nan 0.000 0.457 135 V N 0.012 119.904 119.914 -0.036 0.000 3.040 135 V HA 0.697 4.817 4.120 -0.000 0.000 0.312 135 V C -1.225 174.822 176.094 -0.079 0.000 1.115 135 V CA -0.968 61.237 62.300 -0.159 0.000 0.998 135 V CB 2.100 33.985 31.823 0.104 0.000 1.042 135 V HN 0.878 nan 8.190 nan 0.000 0.433 136 Q N 1.458 121.175 119.800 -0.139 0.000 2.322 136 Q HA 0.630 4.970 4.340 -0.000 0.000 0.265 136 Q C -1.134 174.869 176.000 0.004 0.000 0.985 136 Q CA -0.482 55.287 55.803 -0.056 0.000 0.849 136 Q CB 2.379 31.056 28.738 -0.101 0.000 1.274 136 Q HN 0.771 nan 8.270 nan 0.000 0.449 137 V N 4.588 124.482 119.914 -0.034 0.000 2.320 137 V HA 0.196 4.316 4.120 -0.000 0.000 0.257 137 V C -2.183 173.729 176.094 -0.304 0.000 0.996 137 V CA -1.471 60.776 62.300 -0.088 0.000 0.928 137 V CB 0.978 32.674 31.823 -0.211 0.000 1.169 137 V HN 0.557 nan 8.190 nan 0.000 0.475 138 P HA 0.053 nan 4.420 nan 0.000 0.261 138 P C 0.877 177.928 177.300 -0.414 0.000 1.203 138 P CA 0.476 63.428 63.100 -0.247 0.000 0.767 138 P CB 1.031 32.655 31.700 -0.127 0.000 0.785 139 T N -0.746 113.460 114.554 -0.579 0.000 3.040 139 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 139 T C 0.779 175.300 174.700 -0.298 0.000 1.058 139 T CA 0.164 61.804 62.100 -0.768 0.000 0.988 139 T CB -0.376 67.883 68.868 -1.016 0.000 0.993 139 T HN 0.503 nan 8.240 nan 0.000 0.519 140 T N -0.625 113.803 114.554 -0.210 0.000 2.932 140 T HA 0.616 4.966 4.350 -0.000 0.000 0.289 140 T C 0.881 175.491 174.700 -0.150 0.000 1.039 140 T CA -0.950 61.072 62.100 -0.131 0.000 1.024 140 T CB 1.785 70.591 68.868 -0.104 0.000 1.090 140 T HN -0.068 nan 8.240 nan 0.000 0.496 141 L N 2.010 123.113 121.223 -0.200 0.000 1.989 141 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 141 L C 2.400 179.140 176.870 -0.216 0.000 1.071 141 L CA 1.752 56.408 54.840 -0.307 0.000 0.749 141 L CB -1.204 40.508 42.059 -0.578 0.000 0.890 141 L HN 0.880 nan 8.230 nan 0.000 0.431 142 L N -0.789 120.336 121.223 -0.163 0.000 2.013 142 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 142 L C 2.445 179.273 176.870 -0.070 0.000 1.073 142 L CA 1.927 56.713 54.840 -0.091 0.000 0.753 142 L CB -0.500 41.538 42.059 -0.035 0.000 0.890 142 L HN 0.371 nan 8.230 nan 0.000 0.432 143 A N -0.683 122.087 122.820 -0.082 0.000 1.930 143 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 143 A C 2.222 179.759 177.584 -0.078 0.000 1.175 143 A CA 1.899 53.891 52.037 -0.076 0.000 0.627 143 A CB -0.503 18.438 19.000 -0.099 0.000 0.815 143 A HN 0.546 nan 8.150 nan 0.000 0.443 144 M N -0.272 119.271 119.600 -0.096 0.000 2.175 144 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 144 M C 1.901 178.159 176.300 -0.071 0.000 1.063 144 M CA 1.819 57.070 55.300 -0.082 0.000 1.119 144 M CB -0.211 32.333 32.600 -0.093 0.000 1.377 144 M HN 0.442 nan 8.290 nan 0.000 0.415 145 V N -3.696 116.168 119.914 -0.083 0.000 3.647 145 V HA 0.105 4.225 4.120 -0.000 0.000 0.279 145 V C 0.474 176.552 176.094 -0.028 0.000 1.314 145 V CA 1.316 63.578 62.300 -0.063 0.000 1.125 145 V CB -0.092 31.673 31.823 -0.096 0.000 0.907 145 V HN 0.411 nan 8.190 nan 0.000 0.434 146 D N 0.478 120.863 120.400 -0.024 0.000 2.617 146 D HA -0.016 4.624 4.640 -0.000 0.000 0.124 146 D C 1.984 178.283 176.300 -0.002 0.000 1.490 146 D CA 1.036 55.038 54.000 0.003 0.000 1.487 146 D CB -0.112 40.708 40.800 0.033 0.000 1.992 146 D HN 0.247 nan 8.370 nan 0.000 0.237 147 S N 0.175 115.874 115.700 -0.002 0.000 2.402 147 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 147 S C 2.042 176.637 174.600 -0.008 0.000 1.030 147 S CA 2.247 60.443 58.200 -0.007 0.000 1.003 147 S CB -0.929 62.260 63.200 -0.019 0.000 0.813 147 S HN 0.399 nan 8.310 nan 0.000 0.477 148 S N 0.965 116.652 115.700 -0.022 0.000 2.436 148 S HA 0.200 4.670 4.470 -0.000 0.000 0.228 148 S C 0.550 175.131 174.600 -0.031 0.000 1.014 148 S CA -0.153 58.032 58.200 -0.024 0.000 0.950 148 S CB -0.745 62.425 63.200 -0.051 0.000 0.784 148 S HN 0.472 nan 8.310 nan 0.000 0.504 149 I N 1.495 122.045 120.570 -0.034 0.000 2.428 149 I HA 0.649 4.819 4.170 -0.000 0.000 0.296 149 I C 1.376 177.474 176.117 -0.031 0.000 0.985 149 I CA 0.641 61.915 61.300 -0.044 0.000 1.260 149 I CB 1.333 39.308 38.000 -0.042 0.000 1.389 149 I HN 0.322 nan 8.210 nan 0.000 0.484 150 G N 2.958 111.735 108.800 -0.038 0.000 2.253 150 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 150 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 150 G C 1.075 175.972 174.900 -0.005 0.000 0.997 150 G CA -0.086 44.995 45.100 -0.032 0.000 0.640 150 G HN 1.570 nan 8.290 nan 0.000 0.496 151 G N -0.038 108.780 108.800 0.031 0.000 2.220 151 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.269 151 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.269 151 G C 0.399 175.368 174.900 0.116 0.000 0.977 151 G CA 1.396 46.556 45.100 0.101 0.000 0.634 151 G HN 0.988 nan 8.290 nan 0.000 0.539 152 K N 2.007 122.439 120.400 0.054 0.000 2.412 152 K HA 0.425 4.745 4.320 -0.000 0.000 0.284 152 K C 0.545 177.155 176.600 0.018 0.000 1.046 152 K CA 1.009 57.310 56.287 0.022 0.000 0.999 152 K CB 0.435 32.929 32.500 -0.009 0.000 0.941 152 K HN 0.496 nan 8.250 nan 0.000 0.474 153 T N -0.632 113.907 114.554 -0.024 0.000 2.903 153 T HA 0.844 5.194 4.350 -0.000 0.000 0.299 153 T C -0.813 173.719 174.700 -0.280 0.000 1.093 153 T CA -0.877 61.182 62.100 -0.068 0.000 1.002 153 T CB 2.147 71.032 68.868 0.029 0.000 1.127 153 T HN 0.634 nan 8.240 nan 0.000 0.488 154 A N 1.200 123.836 122.820 -0.307 0.000 2.410 154 A HA 0.771 5.091 4.320 -0.000 0.000 0.300 154 A C -1.610 175.830 177.584 -0.240 0.000 1.077 154 A CA -0.721 51.010 52.037 -0.510 0.000 0.610 154 A CB 0.258 19.029 19.000 -0.383 0.000 1.371 154 A HN 1.805 nan 8.150 nan 0.000 0.510 155 I N -2.342 118.109 120.570 -0.198 0.000 3.174 155 I HA 0.751 4.921 4.170 -0.000 0.000 0.313 155 I C -1.509 174.570 176.117 -0.064 0.000 1.155 155 I CA -0.941 60.334 61.300 -0.043 0.000 0.977 155 I CB 2.224 40.279 38.000 0.091 0.000 1.248 155 I HN 0.435 nan 8.210 nan 0.000 0.453 156 D N 2.050 122.429 120.400 -0.035 0.000 2.193 156 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 156 D C -0.361 175.929 176.300 -0.017 0.000 1.034 156 D CA 0.074 54.049 54.000 -0.042 0.000 0.902 156 D CB 2.257 43.036 40.800 -0.036 0.000 1.182 156 D HN 0.808 nan 8.370 nan 0.000 0.436 157 T N -2.458 112.083 114.554 -0.021 0.000 2.924 157 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 157 T C -2.118 172.582 174.700 0.000 0.000 1.045 157 T CA -2.011 60.086 62.100 -0.005 0.000 1.015 157 T CB 1.960 70.824 68.868 -0.006 0.000 1.103 157 T HN -0.124 nan 8.240 nan 0.000 0.496 158 P HA -0.086 nan 4.420 nan 0.000 0.218 158 P C 1.291 178.611 177.300 0.033 0.000 1.147 158 P CA 1.077 64.189 63.100 0.020 0.000 0.827 158 P CB -0.043 31.670 31.700 0.022 0.000 0.778 159 L N -3.296 117.945 121.223 0.030 0.000 2.162 159 L HA 0.205 4.545 4.340 -0.000 0.000 0.205 159 L C 1.492 178.379 176.870 0.029 0.000 1.086 159 L CA 0.847 55.718 54.840 0.051 0.000 0.778 159 L CB -0.617 41.465 42.059 0.038 0.000 0.928 159 L HN 0.086 nan 8.230 nan 0.000 0.446 160 G N -1.327 107.465 108.800 -0.014 0.000 2.650 160 G HA2 0.328 4.287 3.960 -0.000 0.000 0.310 160 G HA3 0.328 4.287 3.960 -0.000 0.000 0.310 160 G C -1.561 173.290 174.900 -0.082 0.000 1.270 160 G CA -0.581 44.492 45.100 -0.045 0.000 0.810 160 G HN -0.326 nan 8.290 nan 0.000 0.493 161 K N 1.420 121.727 120.400 -0.155 0.000 2.138 161 K HA 0.364 4.684 4.320 -0.000 0.000 0.263 161 K C -0.267 176.171 176.600 -0.271 0.000 0.965 161 K CA -0.766 55.393 56.287 -0.214 0.000 0.868 161 K CB 1.114 33.446 32.500 -0.281 0.000 1.083 161 K HN 0.526 nan 8.250 nan 0.000 0.443 162 N N 2.000 120.578 118.700 -0.204 0.000 2.699 162 N HA -0.216 4.524 4.740 -0.000 0.000 0.256 162 N C 0.501 175.901 175.510 -0.184 0.000 0.993 162 N CA 0.462 53.394 53.050 -0.196 0.000 0.759 162 N CB -1.201 37.171 38.487 -0.190 0.000 0.906 162 N HN 0.533 nan 8.380 nan 0.000 0.541 163 L N -1.167 119.965 121.223 -0.151 0.000 2.307 163 L HA 0.132 4.471 4.340 -0.000 0.000 0.211 163 L C 0.696 177.494 176.870 -0.121 0.000 1.099 163 L CA 0.775 55.542 54.840 -0.122 0.000 0.816 163 L CB 0.101 42.106 42.059 -0.089 0.000 0.952 163 L HN 0.196 nan 8.230 nan 0.000 0.455 164 I N -0.207 120.274 120.570 -0.149 0.000 2.465 164 I HA 0.638 4.808 4.170 -0.000 0.000 0.291 164 I C 0.291 176.123 176.117 -0.474 0.000 1.014 164 I CA -0.179 61.018 61.300 -0.172 0.000 1.093 164 I CB 1.055 39.040 38.000 -0.025 0.000 1.267 164 I HN 0.019 nan 8.210 nan 0.000 0.431 165 G N 3.789 112.198 108.800 -0.651 0.000 2.428 165 G HA2 0.798 4.758 3.960 -0.000 0.000 0.305 165 G HA3 0.798 4.758 3.960 -0.000 0.000 0.305 165 G C -2.122 172.386 174.900 -0.655 0.000 1.260 165 G CA 0.108 44.426 45.100 -1.304 0.000 0.853 165 G HN 0.873 nan 8.290 nan 0.000 0.480 166 A N -1.102 121.472 122.820 -0.409 0.000 2.612 166 A HA 0.729 5.049 4.320 -0.000 0.000 0.293 166 A C -1.422 176.200 177.584 0.062 0.000 1.075 166 A CA -0.553 51.467 52.037 -0.028 0.000 0.680 166 A CB 1.062 20.163 19.000 0.168 0.000 1.279 166 A HN 0.920 nan 8.150 nan 0.000 0.411 167 I N 1.871 122.522 120.570 0.136 0.000 2.310 167 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 167 I C -0.909 175.407 176.117 0.331 0.000 1.073 167 I CA 0.130 61.529 61.300 0.164 0.000 1.216 167 I CB 0.338 38.394 38.000 0.093 0.000 1.415 167 I HN 0.645 nan 8.210 nan 0.000 0.480 168 W N 7.259 128.608 121.300 0.082 0.000 2.424 168 W HA 0.328 4.988 4.660 -0.000 0.000 0.318 168 W C -0.588 176.077 176.519 0.243 0.000 1.016 168 W CA -0.830 56.598 57.345 0.138 0.000 1.268 168 W CB 1.789 31.309 29.460 0.100 0.000 1.297 168 W HN 0.389 nan 8.180 nan 0.000 0.428 169 Q N 6.369 126.070 119.800 -0.165 0.000 2.304 169 Q HA 0.188 4.528 4.340 -0.000 0.000 0.260 169 Q C -1.914 173.945 176.000 -0.235 0.000 0.965 169 Q CA -1.668 54.044 55.803 -0.153 0.000 0.898 169 Q CB 0.773 29.388 28.738 -0.205 0.000 1.196 169 Q HN 0.265 nan 8.270 nan 0.000 0.402 170 P HA 0.098 nan 4.420 nan 0.000 0.275 170 P C 0.070 177.116 177.300 -0.422 0.000 1.228 170 P CA -0.147 62.480 63.100 -0.788 0.000 0.786 170 P CB 0.886 31.991 31.700 -0.993 0.000 0.927 171 T N 0.490 114.843 114.554 -0.334 0.000 2.904 171 T HA 0.002 4.351 4.350 -0.000 0.000 0.267 171 T C 0.780 175.365 174.700 -0.192 0.000 1.059 171 T CA 1.299 63.286 62.100 -0.187 0.000 1.137 171 T CB -0.043 68.779 68.868 -0.076 0.000 0.879 171 T HN 0.377 nan 8.240 nan 0.000 0.467 172 K N 0.326 120.565 120.400 -0.269 0.000 2.508 172 K HA 0.600 4.920 4.320 -0.000 0.000 0.260 172 K C -1.393 174.902 176.600 -0.508 0.000 0.949 172 K CA -0.586 55.465 56.287 -0.394 0.000 0.834 172 K CB 2.719 34.944 32.500 -0.457 0.000 1.365 172 K HN 0.050 nan 8.250 nan 0.000 0.437 173 I N 2.562 122.788 120.570 -0.575 0.000 2.503 173 I HA 0.242 4.412 4.170 -0.000 0.000 0.282 173 I C -1.315 174.567 176.117 -0.391 0.000 1.059 173 I CA -0.814 60.248 61.300 -0.397 0.000 1.081 173 I CB 1.073 38.936 38.000 -0.227 0.000 1.210 173 I HN 0.404 nan 8.210 nan 0.000 0.450 174 Y N 6.427 126.733 120.300 0.011 0.000 2.434 174 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 174 Y C 0.329 176.251 175.900 0.037 0.000 0.965 174 Y CA -0.742 57.378 58.100 0.034 0.000 1.205 174 Y CB 0.824 39.355 38.460 0.118 0.000 1.121 174 Y HN 0.370 nan 8.280 nan 0.000 0.507 175 I N 3.933 124.586 120.570 0.138 0.000 2.287 175 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 175 I C -0.299 175.895 176.117 0.128 0.000 1.069 175 I CA -0.248 61.113 61.300 0.101 0.000 1.237 175 I CB 0.557 38.577 38.000 0.033 0.000 1.418 175 I HN 0.512 nan 8.210 nan 0.000 0.481 176 D N 7.152 127.673 120.400 0.201 0.000 2.454 176 D HA 0.228 4.868 4.640 -0.000 0.000 0.225 176 D C 1.017 177.395 176.300 0.130 0.000 1.081 176 D CA -0.359 53.722 54.000 0.136 0.000 0.864 176 D CB 1.232 42.032 40.800 0.000 0.000 1.040 176 D HN 0.426 nan 8.370 nan 0.000 0.517 177 L N 2.534 123.827 121.223 0.117 0.000 2.349 177 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 177 L C 2.102 179.010 176.870 0.063 0.000 1.130 177 L CA 0.796 55.662 54.840 0.044 0.000 0.791 177 L CB -0.196 41.829 42.059 -0.057 0.000 0.918 177 L HN 0.504 nan 8.230 nan 0.000 0.444 178 E N 0.385 120.715 120.200 0.218 0.000 2.204 178 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 178 E C 2.021 178.681 176.600 0.100 0.000 0.990 178 E CA 1.004 57.580 56.400 0.293 0.000 0.821 178 E CB 0.018 29.937 29.700 0.364 0.000 0.750 178 E HN 0.402 nan 8.360 nan 0.000 0.477 179 F N 0.648 120.642 119.950 0.074 0.000 2.216 179 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 179 F C 2.009 177.859 175.800 0.084 0.000 1.085 179 F CA 0.809 58.787 58.000 -0.037 0.000 1.326 179 F CB -0.332 38.505 39.000 -0.272 0.000 1.027 179 F HN 0.061 nan 8.300 nan 0.000 0.497 180 L N -0.315 121.054 121.223 0.243 0.000 2.187 180 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 180 L C 2.360 179.495 176.870 0.442 0.000 1.100 180 L CA 0.916 55.905 54.840 0.249 0.000 0.765 180 L CB -0.656 41.419 42.059 0.027 0.000 0.904 180 L HN 0.096 nan 8.230 nan 0.000 0.437 181 E N 0.033 120.434 120.200 0.335 0.000 2.097 181 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 181 E C 2.086 178.813 176.600 0.212 0.000 1.000 181 E CA 2.079 58.594 56.400 0.191 0.000 0.804 181 E CB -0.372 29.249 29.700 -0.132 0.000 0.740 181 E HN 0.595 nan 8.360 nan 0.000 0.454 182 T N -1.669 113.054 114.554 0.281 0.000 3.069 182 T HA 0.186 4.536 4.350 -0.000 0.000 0.252 182 T C 0.746 175.582 174.700 0.227 0.000 1.053 182 T CA -0.450 61.794 62.100 0.241 0.000 0.964 182 T CB -0.078 68.951 68.868 0.269 0.000 1.005 182 T HN -0.098 nan 8.240 nan 0.000 0.532 183 L N 3.546 124.923 121.223 0.257 0.000 2.462 183 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 183 L C -2.390 174.602 176.870 0.203 0.000 1.166 183 L CA -1.838 53.132 54.840 0.216 0.000 0.880 183 L CB 0.161 42.357 42.059 0.228 0.000 1.142 183 L HN -0.047 nan 8.230 nan 0.000 0.473 184 P HA -0.016 nan 4.420 nan 0.000 0.268 184 P C 0.921 178.312 177.300 0.151 0.000 1.208 184 P CA -0.315 62.858 63.100 0.122 0.000 0.777 184 P CB 0.556 32.310 31.700 0.090 0.000 0.875 185 V N 2.742 122.726 119.914 0.117 0.000 2.282 185 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 185 V C 2.489 178.671 176.094 0.147 0.000 1.057 185 V CA 2.156 64.528 62.300 0.120 0.000 1.032 185 V CB -0.969 30.890 31.823 0.061 0.000 0.645 185 V HN 0.633 nan 8.190 nan 0.000 0.447 186 R N -0.198 120.366 120.500 0.106 0.000 2.096 186 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 186 R C 2.375 178.740 176.300 0.109 0.000 1.139 186 R CA 1.843 57.999 56.100 0.095 0.000 0.952 186 R CB -0.219 30.120 30.300 0.064 0.000 0.854 186 R HN 0.495 nan 8.270 nan 0.000 0.436 187 E N 0.113 120.379 120.200 0.111 0.000 2.058 187 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 187 E C 1.694 178.356 176.600 0.105 0.000 0.997 187 E CA 1.168 57.621 56.400 0.088 0.000 0.801 187 E CB -0.527 29.220 29.700 0.079 0.000 0.746 187 E HN 0.316 nan 8.360 nan 0.000 0.450 188 F N 1.143 121.110 119.950 0.028 0.000 2.095 188 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 188 F C 2.171 177.969 175.800 -0.003 0.000 1.104 188 F CA 1.073 59.081 58.000 0.013 0.000 1.232 188 F CB -0.351 38.683 39.000 0.058 0.000 0.987 188 F HN -0.064 nan 8.300 nan 0.000 0.475 189 I N 0.804 121.589 120.570 0.358 0.000 2.163 189 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 189 I C 2.263 178.420 176.117 0.068 0.000 1.085 189 I CA 1.790 63.229 61.300 0.232 0.000 1.347 189 I CB -1.191 36.916 38.000 0.178 0.000 1.044 189 I HN 0.205 nan 8.210 nan 0.000 0.408 190 N N 0.735 119.462 118.700 0.045 0.000 2.091 190 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 190 N C 1.952 177.427 175.510 -0.057 0.000 1.021 190 N CA 1.976 55.022 53.050 -0.007 0.000 0.862 190 N CB -0.591 37.903 38.487 0.012 0.000 1.018 190 N HN 0.390 nan 8.380 nan 0.000 0.429 191 G N -0.680 108.060 108.800 -0.099 0.000 2.448 191 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 191 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 191 G C 1.328 176.104 174.900 -0.206 0.000 1.135 191 G CA 0.333 45.337 45.100 -0.159 0.000 0.784 191 G HN 0.209 nan 8.290 nan 0.000 0.543 192 M N 1.317 120.778 119.600 -0.233 0.000 2.358 192 M HA 0.072 4.552 4.480 -0.000 0.000 0.264 192 M C 2.818 178.971 176.300 -0.246 0.000 1.064 192 M CA 0.757 55.867 55.300 -0.316 0.000 1.093 192 M CB -0.947 31.415 32.600 -0.398 0.000 1.401 192 M HN 0.329 nan 8.290 nan 0.000 0.440 193 A N 0.079 122.806 122.820 -0.154 0.000 1.902 193 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 193 A C 2.102 179.636 177.584 -0.083 0.000 1.181 193 A CA 1.348 53.314 52.037 -0.118 0.000 0.623 193 A CB -0.369 18.549 19.000 -0.138 0.000 0.818 193 A HN 0.423 nan 8.150 nan 0.000 0.443 194 E N -0.151 120.006 120.200 -0.071 0.000 2.107 194 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 194 E C 2.226 178.823 176.600 -0.005 0.000 0.982 194 E CA 1.173 57.572 56.400 -0.002 0.000 0.809 194 E CB -0.546 29.161 29.700 0.011 0.000 0.756 194 E HN 0.400 nan 8.360 nan 0.000 0.459 195 V N 2.347 122.212 119.914 -0.082 0.000 2.261 195 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 195 V C 2.472 178.538 176.094 -0.048 0.000 1.047 195 V CA 1.354 63.599 62.300 -0.092 0.000 1.015 195 V CB -0.457 31.252 31.823 -0.191 0.000 0.642 195 V HN 0.218 nan 8.190 nan 0.000 0.446 196 I N 0.148 120.671 120.570 -0.078 0.000 2.163 196 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 196 I C 2.524 178.778 176.117 0.227 0.000 1.085 196 I CA 2.034 63.341 61.300 0.012 0.000 1.347 196 I CB -1.125 36.880 38.000 0.007 0.000 1.044 196 I HN 0.420 nan 8.210 nan 0.000 0.408 197 K N 0.950 121.481 120.400 0.219 0.000 2.032 197 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 197 K C 2.024 178.813 176.600 0.314 0.000 1.048 197 K CA 2.174 58.694 56.287 0.387 0.000 0.927 197 K CB -0.063 32.600 32.500 0.272 0.000 0.712 197 K HN 0.261 nan 8.250 nan 0.000 0.441 198 T N 0.747 115.404 114.554 0.172 0.000 2.788 198 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 198 T C 1.849 176.538 174.700 -0.019 0.000 1.044 198 T CA 1.277 63.431 62.100 0.091 0.000 1.139 198 T CB -0.195 68.725 68.868 0.088 0.000 0.867 198 T HN 0.418 nan 8.240 nan 0.000 0.454 199 A N 1.398 124.258 122.820 0.067 0.000 1.897 199 A HA 0.327 4.647 4.320 -0.000 0.000 0.215 199 A C 2.632 180.294 177.584 0.129 0.000 1.181 199 A CA 1.435 53.526 52.037 0.089 0.000 0.620 199 A CB -1.011 18.087 19.000 0.162 0.000 0.821 199 A HN 0.481 nan 8.150 nan 0.000 0.443 200 A N 0.410 123.371 122.820 0.234 0.000 2.076 200 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 200 A C 1.879 179.293 177.584 -0.284 0.000 1.160 200 A CA 1.441 53.449 52.037 -0.049 0.000 0.653 200 A CB -0.763 18.237 19.000 0.000 0.000 0.801 200 A HN 1.017 nan 8.150 nan 0.000 0.455 201 I N -3.436 117.019 120.570 -0.191 0.000 3.956 201 I HA 0.190 4.360 4.170 -0.000 0.000 0.333 201 I C 1.310 177.312 176.117 -0.192 0.000 1.302 201 I CA 0.889 62.061 61.300 -0.213 0.000 1.122 201 I CB 0.345 38.295 38.000 -0.083 0.000 1.013 201 I HN 0.221 nan 8.210 nan 0.000 0.405 202 S N 0.432 115.987 115.700 -0.242 0.000 3.056 202 S HA 0.272 4.742 4.470 -0.000 0.000 0.255 202 S C 0.720 175.242 174.600 -0.130 0.000 1.079 202 S CA 0.429 58.471 58.200 -0.264 0.000 0.810 202 S CB 0.117 62.952 63.200 -0.608 0.000 0.810 202 S HN 0.535 nan 8.310 nan 0.000 0.477 203 S N -0.007 115.639 115.700 -0.091 0.000 2.543 203 S HA 0.476 4.946 4.470 -0.000 0.000 0.273 203 S C -0.038 174.570 174.600 0.014 0.000 1.152 203 S CA -0.470 57.706 58.200 -0.039 0.000 0.910 203 S CB 1.746 64.934 63.200 -0.020 0.000 1.105 203 S HN 0.117 nan 8.310 nan 0.000 0.465 204 E N 1.524 121.722 120.200 -0.004 0.000 2.347 204 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 204 E C 0.950 177.613 176.600 0.106 0.000 1.008 204 E CA 1.085 57.503 56.400 0.031 0.000 0.852 204 E CB 0.089 29.773 29.700 -0.027 0.000 0.783 204 E HN 0.799 nan 8.360 nan 0.000 0.505 205 E N 0.657 120.894 120.200 0.063 0.000 2.006 205 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 205 E C 1.908 178.553 176.600 0.075 0.000 0.993 205 E CA 1.437 57.871 56.400 0.058 0.000 0.808 205 E CB -0.186 29.531 29.700 0.028 0.000 0.764 205 E HN 0.070 nan 8.360 nan 0.000 0.449 206 E N 0.129 120.369 120.200 0.066 0.000 2.085 206 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 206 E C 1.625 178.273 176.600 0.080 0.000 0.994 206 E CA 1.000 57.432 56.400 0.054 0.000 0.801 206 E CB -0.361 29.359 29.700 0.033 0.000 0.743 206 E HN 0.266 nan 8.360 nan 0.000 0.453 207 F N 0.111 120.059 119.950 -0.003 0.000 2.451 207 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 207 F C 1.884 177.705 175.800 0.036 0.000 1.101 207 F CA 1.535 59.546 58.000 0.018 0.000 1.436 207 F CB -0.056 38.946 39.000 0.003 0.000 1.074 207 F HN 0.003 nan 8.300 nan 0.000 0.553 208 T N -0.508 114.154 114.554 0.180 0.000 2.976 208 T HA 0.082 4.432 4.350 -0.000 0.000 0.257 208 T C 2.234 176.954 174.700 0.033 0.000 1.051 208 T CA 0.854 63.025 62.100 0.119 0.000 1.141 208 T CB -0.390 68.545 68.868 0.111 0.000 0.881 208 T HN 0.260 nan 8.240 nan 0.000 0.461 209 A N 1.263 124.098 122.820 0.025 0.000 1.969 209 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 209 A C 2.212 179.799 177.584 0.005 0.000 1.169 209 A CA 0.990 53.035 52.037 0.015 0.000 0.635 209 A CB -0.762 18.249 19.000 0.018 0.000 0.810 209 A HN 0.445 nan 8.150 nan 0.000 0.445 210 L N -0.751 120.451 121.223 -0.035 0.000 2.056 210 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 210 L C 2.598 179.481 176.870 0.021 0.000 1.078 210 L CA 1.594 56.428 54.840 -0.011 0.000 0.749 210 L CB -0.554 41.401 42.059 -0.172 0.000 0.901 210 L HN 0.465 nan 8.230 nan 0.000 0.433 211 E N 0.061 120.208 120.200 -0.088 0.000 2.085 211 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 211 E C 1.983 178.552 176.600 -0.051 0.000 0.994 211 E CA 1.316 57.673 56.400 -0.072 0.000 0.801 211 E CB -0.079 29.604 29.700 -0.028 0.000 0.743 211 E HN 0.542 nan 8.360 nan 0.000 0.453 212 E N 0.356 120.545 120.200 -0.020 0.000 2.274 212 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 212 E C 1.146 177.736 176.600 -0.016 0.000 0.996 212 E CA 0.601 56.992 56.400 -0.014 0.000 0.840 212 E CB -0.073 29.629 29.700 0.004 0.000 0.772 212 E HN 0.304 nan 8.360 nan 0.000 0.491 213 N N -0.003 118.699 118.700 0.004 0.000 2.280 213 N HA 0.111 4.851 4.740 -0.000 0.000 0.192 213 N C 1.493 176.994 175.510 -0.015 0.000 1.109 213 N CA 0.147 53.214 53.050 0.029 0.000 0.855 213 N CB 0.399 38.940 38.487 0.091 0.000 0.974 213 N HN 0.040 nan 8.380 nan 0.000 0.482 214 A N 1.792 124.502 122.820 -0.183 0.000 1.859 214 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 214 A C 2.044 179.463 177.584 -0.275 0.000 1.198 214 A CA 1.552 53.271 52.037 -0.531 0.000 0.629 214 A CB -0.603 17.990 19.000 -0.678 0.000 0.830 214 A HN 0.367 nan 8.150 nan 0.000 0.446 215 E N -1.126 118.973 120.200 -0.169 0.000 2.033 215 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 215 E C 2.127 178.691 176.600 -0.060 0.000 1.011 215 E CA 2.017 58.356 56.400 -0.102 0.000 0.815 215 E CB -0.233 29.425 29.700 -0.070 0.000 0.755 215 E HN 0.588 nan 8.360 nan 0.000 0.451 216 T N 0.854 115.389 114.554 -0.033 0.000 2.708 216 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 216 T C 1.850 176.563 174.700 0.021 0.000 1.037 216 T CA 1.387 63.486 62.100 -0.002 0.000 1.146 216 T CB -0.224 68.652 68.868 0.013 0.000 0.865 216 T HN 0.081 nan 8.240 nan 0.000 0.435 217 I N 0.760 121.361 120.570 0.050 0.000 2.127 217 I HA -0.070 4.100 4.170 -0.000 0.000 0.241 217 I C 2.189 178.328 176.117 0.036 0.000 1.075 217 I CA 0.847 62.207 61.300 0.101 0.000 1.334 217 I CB -0.839 37.312 38.000 0.252 0.000 1.040 217 I HN 0.122 nan 8.210 nan 0.000 0.405 218 L N 0.383 121.618 121.223 0.020 0.000 2.131 218 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 218 L C 2.450 179.293 176.870 -0.044 0.000 1.092 218 L CA 1.706 56.536 54.840 -0.016 0.000 0.759 218 L CB -0.644 41.394 42.059 -0.035 0.000 0.903 218 L HN 0.218 nan 8.230 nan 0.000 0.435 219 K N -0.826 119.551 120.400 -0.038 0.000 2.103 219 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 219 K C 1.955 178.523 176.600 -0.053 0.000 1.052 219 K CA 1.129 57.392 56.287 -0.041 0.000 0.945 219 K CB -0.082 32.399 32.500 -0.032 0.000 0.722 219 K HN 0.344 nan 8.250 nan 0.000 0.443 220 A N 0.730 123.528 122.820 -0.037 0.000 1.969 220 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 220 A C 2.148 179.646 177.584 -0.143 0.000 1.169 220 A CA 1.224 53.226 52.037 -0.059 0.000 0.635 220 A CB -0.343 18.704 19.000 0.077 0.000 0.810 220 A HN 0.167 nan 8.150 nan 0.000 0.445 221 V N -0.172 119.677 119.914 -0.109 0.000 2.323 221 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 221 V C 2.515 178.532 176.094 -0.128 0.000 1.041 221 V CA 2.038 64.234 62.300 -0.172 0.000 1.025 221 V CB -0.703 30.911 31.823 -0.348 0.000 0.656 221 V HN 0.514 nan 8.190 nan 0.000 0.451 222 R N -0.012 120.434 120.500 -0.091 0.000 2.236 222 R HA 0.020 4.360 4.340 -0.000 0.000 0.208 222 R C 1.273 177.535 176.300 -0.063 0.000 1.036 222 R CA -0.146 55.919 56.100 -0.059 0.000 1.001 222 R CB -0.161 30.116 30.300 -0.039 0.000 0.896 222 R HN 0.417 nan 8.270 nan 0.000 0.464 223 R N 2.595 123.044 120.500 -0.085 0.000 2.523 223 R HA -0.103 4.237 4.340 -0.000 0.000 0.281 223 R C -0.663 175.592 176.300 -0.074 0.000 0.969 223 R CA 0.618 56.670 56.100 -0.080 0.000 1.093 223 R CB 0.270 30.508 30.300 -0.103 0.000 0.917 223 R HN 0.028 nan 8.270 nan 0.000 0.408 224 E N 3.043 123.213 120.200 -0.051 0.000 2.257 224 E HA 0.148 4.498 4.350 -0.000 0.000 0.278 224 E C -0.895 175.680 176.600 -0.041 0.000 1.049 224 E CA -0.259 56.118 56.400 -0.038 0.000 0.876 224 E CB 1.405 31.089 29.700 -0.026 0.000 1.035 224 E HN 0.331 nan 8.360 nan 0.000 0.419 225 V N 2.909 122.800 119.914 -0.038 0.000 3.001 225 V HA 0.265 4.385 4.120 -0.000 0.000 0.314 225 V C 0.083 176.169 176.094 -0.014 0.000 1.099 225 V CA -0.559 61.721 62.300 -0.033 0.000 0.989 225 V CB 2.634 34.427 31.823 -0.050 0.000 1.040 225 V HN 0.645 nan 8.190 nan 0.000 0.434 226 T N 4.328 118.877 114.554 -0.007 0.000 2.922 226 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 226 T C -2.610 172.097 174.700 0.012 0.000 1.005 226 T CA -0.980 61.121 62.100 0.001 0.000 1.061 226 T CB 1.482 70.349 68.868 -0.002 0.000 1.007 226 T HN 0.447 nan 8.240 nan 0.000 0.502 227 P HA 0.192 nan 4.420 nan 0.000 0.262 227 P C 0.849 178.167 177.300 0.030 0.000 1.182 227 P CA 0.909 64.024 63.100 0.025 0.000 0.761 227 P CB 0.242 31.952 31.700 0.017 0.000 0.795 228 G N 2.070 110.903 108.800 0.054 0.000 2.284 228 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.230 228 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.230 228 G C 0.058 174.997 174.900 0.066 0.000 1.021 228 G CA 0.153 45.288 45.100 0.059 0.000 0.619 228 G HN 0.664 nan 8.290 nan 0.000 0.510 229 E N 0.981 121.217 120.200 0.060 0.000 2.283 229 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 229 E C -0.093 176.622 176.600 0.192 0.000 1.031 229 E CA -0.956 55.472 56.400 0.047 0.000 0.868 229 E CB 1.021 30.724 29.700 0.006 0.000 1.094 229 E HN 0.395 nan 8.360 nan 0.000 0.401 230 H N 0.558 119.614 119.070 -0.023 0.000 2.497 230 H HA 0.594 5.150 4.556 -0.000 0.000 0.348 230 H C -0.064 175.148 175.328 -0.194 0.000 1.335 230 H CA -0.705 55.302 56.048 -0.068 0.000 1.395 230 H CB 0.992 30.761 29.762 0.012 0.000 1.658 230 H HN 0.530 nan 8.280 nan 0.000 0.613 231 R N -1.431 118.904 120.500 -0.274 0.000 3.145 231 R HA 0.298 4.638 4.340 -0.000 0.000 0.253 231 R C -0.737 175.296 176.300 -0.444 0.000 1.289 231 R CA -0.708 55.079 56.100 -0.522 0.000 1.030 231 R CB 0.768 30.468 30.300 -0.999 0.000 1.387 231 R HN 0.438 nan 8.270 nan 0.000 0.466 232 F N -0.157 119.766 119.950 -0.045 0.000 3.093 232 F HA -0.213 4.314 4.527 -0.000 0.000 0.287 232 F C -0.455 175.320 175.800 -0.041 0.000 0.882 232 F CA 0.347 58.315 58.000 -0.054 0.000 1.063 232 F CB -1.965 36.990 39.000 -0.075 0.000 1.097 232 F HN 0.267 nan 8.300 nan 0.000 0.604 233 E N 0.771 121.013 120.200 0.070 0.000 2.167 233 E HA 0.520 4.870 4.350 -0.000 0.000 0.284 233 E C 1.291 177.919 176.600 0.048 0.000 1.016 233 E CA 0.467 56.900 56.400 0.056 0.000 0.817 233 E CB 1.051 30.772 29.700 0.035 0.000 1.080 233 E HN 0.455 nan 8.360 nan 0.000 0.397 234 G N 2.999 111.827 108.800 0.048 0.000 2.141 234 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 234 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 234 G C 0.709 175.634 174.900 0.042 0.000 0.982 234 G CA 0.746 45.869 45.100 0.038 0.000 0.662 234 G HN 0.583 nan 8.290 nan 0.000 0.527 235 T N -2.838 111.751 114.554 0.058 0.000 3.130 235 T HA 0.319 4.668 4.350 -0.000 0.000 0.288 235 T C 1.562 176.292 174.700 0.049 0.000 0.936 235 T CA 0.938 63.075 62.100 0.062 0.000 0.897 235 T CB 0.086 69.010 68.868 0.093 0.000 1.178 235 T HN 0.551 nan 8.240 nan 0.000 0.543 236 E N 2.038 122.258 120.200 0.034 0.000 2.077 236 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 236 E C 1.641 178.232 176.600 -0.016 0.000 0.989 236 E CA 1.124 57.516 56.400 -0.013 0.000 0.800 236 E CB -0.313 29.353 29.700 -0.057 0.000 0.746 236 E HN 0.302 nan 8.360 nan 0.000 0.452 237 E N 0.938 121.140 120.200 0.004 0.000 2.118 237 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 237 E C 2.213 178.816 176.600 0.006 0.000 0.992 237 E CA 0.750 57.154 56.400 0.008 0.000 0.804 237 E CB -0.148 29.562 29.700 0.017 0.000 0.741 237 E HN 0.389 nan 8.360 nan 0.000 0.458 238 I N 0.599 121.176 120.570 0.012 0.000 2.142 238 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 238 I C 2.485 178.606 176.117 0.006 0.000 1.078 238 I CA 0.771 62.081 61.300 0.017 0.000 1.343 238 I CB -1.014 37.005 38.000 0.032 0.000 1.046 238 I HN 0.120 nan 8.210 nan 0.000 0.405 239 L N 0.977 122.197 121.223 -0.005 0.000 1.970 239 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 239 L C 2.659 179.498 176.870 -0.052 0.000 1.071 239 L CA 1.949 56.768 54.840 -0.036 0.000 0.751 239 L CB -0.898 41.109 42.059 -0.087 0.000 0.889 239 L HN 0.202 nan 8.230 nan 0.000 0.432 240 K N -0.929 119.442 120.400 -0.048 0.000 2.044 240 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 240 K C 2.009 178.595 176.600 -0.024 0.000 1.049 240 K CA 1.618 57.883 56.287 -0.037 0.000 0.927 240 K CB -0.251 32.236 32.500 -0.020 0.000 0.713 240 K HN 0.342 nan 8.250 nan 0.000 0.443 241 A N 1.638 124.450 122.820 -0.013 0.000 1.917 241 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 241 A C 2.114 179.691 177.584 -0.010 0.000 1.182 241 A CA 1.518 53.552 52.037 -0.005 0.000 0.633 241 A CB -0.476 18.526 19.000 0.003 0.000 0.819 241 A HN 0.273 nan 8.150 nan 0.000 0.448 242 R N -0.926 119.562 120.500 -0.019 0.000 2.062 242 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 242 R C 1.986 178.259 176.300 -0.045 0.000 1.128 242 R CA 1.224 57.306 56.100 -0.030 0.000 0.960 242 R CB -1.060 29.219 30.300 -0.036 0.000 0.855 242 R HN 0.534 nan 8.270 nan 0.000 0.432 243 I N 0.968 121.501 120.570 -0.061 0.000 2.127 243 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 243 I C 2.281 178.376 176.117 -0.038 0.000 1.075 243 I CA 1.030 62.287 61.300 -0.072 0.000 1.334 243 I CB -0.543 37.403 38.000 -0.090 0.000 1.040 243 I HN -0.009 nan 8.210 nan 0.000 0.405 244 L N 0.317 121.525 121.223 -0.024 0.000 2.043 244 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 244 L C 2.558 179.435 176.870 0.010 0.000 1.075 244 L CA 2.232 57.068 54.840 -0.006 0.000 0.752 244 L CB -1.176 40.882 42.059 -0.001 0.000 0.891 244 L HN 0.290 nan 8.230 nan 0.000 0.432 245 A N -2.019 120.807 122.820 0.011 0.000 1.908 245 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 245 A C 2.585 180.204 177.584 0.057 0.000 1.181 245 A CA 2.204 54.258 52.037 0.029 0.000 0.627 245 A CB -0.995 18.014 19.000 0.015 0.000 0.818 245 A HN 0.451 nan 8.150 nan 0.000 0.445 246 S N -0.674 115.046 115.700 0.034 0.000 2.355 246 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 246 S C 2.212 176.858 174.600 0.077 0.000 1.031 246 S CA 1.523 59.757 58.200 0.056 0.000 0.993 246 S CB -0.508 62.696 63.200 0.007 0.000 0.859 246 S HN 0.830 nan 8.310 nan 0.000 0.453 247 A N 1.897 124.738 122.820 0.034 0.000 1.877 247 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 247 A C 2.240 179.848 177.584 0.039 0.000 1.186 247 A CA 1.461 53.511 52.037 0.022 0.000 0.620 247 A CB -0.657 18.341 19.000 -0.003 0.000 0.822 247 A HN 0.624 nan 8.150 nan 0.000 0.443 248 R N -1.727 118.805 120.500 0.054 0.000 2.081 248 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 248 R C 2.270 178.636 176.300 0.110 0.000 1.131 248 R CA 1.703 57.841 56.100 0.065 0.000 0.960 248 R CB -0.559 29.776 30.300 0.059 0.000 0.856 248 R HN 0.816 nan 8.270 nan 0.000 0.436 249 H N 1.095 120.207 119.070 0.070 0.000 2.357 249 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 249 H C 2.073 177.478 175.328 0.127 0.000 1.082 249 H CA 1.878 58.004 56.048 0.129 0.000 1.342 249 H CB 0.112 29.934 29.762 0.100 0.000 1.389 249 H HN -0.002 nan 8.280 nan 0.000 0.511 250 K N -0.129 120.278 120.400 0.012 0.000 2.057 250 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 250 K C 2.304 178.836 176.600 -0.115 0.000 1.049 250 K CA 1.076 57.321 56.287 -0.071 0.000 0.931 250 K CB -0.296 32.204 32.500 -0.000 0.000 0.714 250 K HN 0.353 nan 8.250 nan 0.000 0.440 251 A N 0.698 123.488 122.820 -0.051 0.000 1.883 251 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 251 A C 2.091 179.640 177.584 -0.058 0.000 1.186 251 A CA 1.804 53.814 52.037 -0.045 0.000 0.624 251 A CB -1.084 17.911 19.000 -0.008 0.000 0.822 251 A HN 0.634 nan 8.150 nan 0.000 0.444 252 Y N 0.982 121.199 120.300 -0.139 0.000 2.070 252 Y HA -0.214 4.335 4.550 -0.000 0.000 0.280 252 Y C 2.227 178.028 175.900 -0.165 0.000 1.148 252 Y CA 1.948 59.961 58.100 -0.144 0.000 1.125 252 Y CB -0.969 37.395 38.460 -0.160 0.000 0.975 252 Y HN 0.044 nan 8.280 nan 0.000 0.492 253 V N 0.098 119.472 119.914 -0.900 0.000 2.231 253 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 253 V C 2.553 178.351 176.094 -0.493 0.000 1.054 253 V CA 2.221 63.990 62.300 -0.884 0.000 1.015 253 V CB -1.299 30.206 31.823 -0.530 0.000 0.638 253 V HN 0.428 nan 8.190 nan 0.000 0.444 254 V N 0.198 119.930 119.914 -0.302 0.000 2.324 254 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 254 V C 2.537 178.529 176.094 -0.170 0.000 1.060 254 V CA 2.450 64.638 62.300 -0.186 0.000 1.042 254 V CB -0.888 30.861 31.823 -0.124 0.000 0.650 254 V HN 0.594 nan 8.190 nan 0.000 0.450 255 S N 0.365 115.960 115.700 -0.176 0.000 2.368 255 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 255 S C 2.135 176.660 174.600 -0.125 0.000 1.030 255 S CA 1.350 59.480 58.200 -0.117 0.000 0.999 255 S CB -0.475 62.687 63.200 -0.064 0.000 0.844 255 S HN 0.673 nan 8.310 nan 0.000 0.459 256 A N 0.369 123.061 122.820 -0.213 0.000 2.119 256 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 256 A C 0.939 178.438 177.584 -0.142 0.000 1.153 256 A CA 1.169 53.102 52.037 -0.173 0.000 0.692 256 A CB -0.006 18.832 19.000 -0.269 0.000 0.799 256 A HN 0.390 nan 8.150 nan 0.000 0.458 257 D N -1.584 118.722 120.400 -0.157 0.000 3.118 257 D HA 0.094 4.734 4.640 -0.000 0.000 0.259 257 D C 0.607 176.849 176.300 -0.096 0.000 1.292 257 D CA -0.112 53.823 54.000 -0.109 0.000 0.784 257 D CB -0.155 40.579 40.800 -0.109 0.000 1.413 257 D HN 0.310 nan 8.370 nan 0.000 0.583 258 E N 1.076 121.229 120.200 -0.079 0.000 2.065 258 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 258 E C 0.655 177.229 176.600 -0.043 0.000 1.016 258 E CA 1.080 57.443 56.400 -0.062 0.000 0.818 258 E CB 0.255 29.927 29.700 -0.046 0.000 0.749 258 E HN 0.269 nan 8.360 nan 0.000 0.453 259 R N 0.942 121.423 120.500 -0.031 0.000 3.081 259 R HA 0.080 4.420 4.340 -0.000 0.000 0.280 259 R C -0.611 175.674 176.300 -0.024 0.000 1.372 259 R CA 0.105 56.194 56.100 -0.018 0.000 1.242 259 R CB -0.187 30.110 30.300 -0.004 0.000 1.316 259 R HN 0.270 nan 8.270 nan 0.000 0.585 260 E N 0.163 120.341 120.200 -0.036 0.000 2.235 260 E HA -0.240 4.110 4.350 -0.000 0.000 0.176 260 E C 0.401 176.986 176.600 -0.026 0.000 1.687 260 E CA 0.374 56.753 56.400 -0.035 0.000 0.617 260 E CB -0.635 29.047 29.700 -0.029 0.000 1.030 260 E HN 0.670 nan 8.360 nan 0.000 0.307 261 G N 1.702 110.485 108.800 -0.028 0.000 2.784 261 G HA2 0.431 4.391 3.960 -0.000 0.000 0.208 261 G HA3 0.431 4.391 3.960 -0.000 0.000 0.208 261 G C 0.709 175.597 174.900 -0.019 0.000 1.120 261 G CA 0.727 45.815 45.100 -0.020 0.000 0.774 261 G HN 0.670 nan 8.290 nan 0.000 0.528 262 G N 0.133 108.917 108.800 -0.027 0.000 3.125 262 G HA2 0.204 4.164 3.960 -0.000 0.000 0.136 262 G HA3 0.204 4.164 3.960 -0.000 0.000 0.136 262 G C 1.044 175.927 174.900 -0.029 0.000 1.411 262 G CA 0.516 45.603 45.100 -0.023 0.000 1.130 262 G HN 0.127 nan 8.290 nan 0.000 0.701 263 L N 1.516 122.713 121.223 -0.045 0.000 2.011 263 L HA -0.104 4.236 4.340 -0.000 0.000 0.225 263 L C 2.644 179.477 176.870 -0.062 0.000 1.084 263 L CA 2.961 57.766 54.840 -0.059 0.000 0.791 263 L CB -0.567 41.427 42.059 -0.109 0.000 0.898 263 L HN 0.411 nan 8.230 nan 0.000 0.440 264 R N -0.503 119.947 120.500 -0.084 0.000 2.332 264 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 264 R C 1.945 178.222 176.300 -0.039 0.000 1.160 264 R CA 1.547 57.601 56.100 -0.078 0.000 1.020 264 R CB -0.485 29.767 30.300 -0.079 0.000 0.859 264 R HN 0.670 nan 8.270 nan 0.000 0.478 265 N N -0.034 118.656 118.700 -0.017 0.000 2.149 265 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 265 N C 1.505 177.034 175.510 0.032 0.000 1.019 265 N CA 1.050 54.105 53.050 0.009 0.000 0.857 265 N CB -0.080 38.422 38.487 0.024 0.000 0.997 265 N HN 0.239 nan 8.380 nan 0.000 0.426 266 L N 0.979 122.225 121.223 0.039 0.000 2.187 266 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 266 L C 1.900 178.834 176.870 0.107 0.000 1.100 266 L CA 0.835 55.724 54.840 0.082 0.000 0.765 266 L CB -0.483 41.624 42.059 0.080 0.000 0.904 266 L HN 0.280 nan 8.230 nan 0.000 0.437 267 L N -0.555 120.695 121.223 0.046 0.000 2.456 267 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 267 L C 1.678 178.479 176.870 -0.115 0.000 1.148 267 L CA 0.778 55.627 54.840 0.014 0.000 0.825 267 L CB -0.527 41.513 42.059 -0.031 0.000 0.937 267 L HN 0.385 nan 8.230 nan 0.000 0.450 268 N N -0.753 117.890 118.700 -0.095 0.000 2.276 268 N HA -0.043 4.697 4.740 -0.000 0.000 0.212 268 N C -0.062 175.466 175.510 0.030 0.000 1.127 268 N CA -0.403 52.509 53.050 -0.230 0.000 0.834 268 N CB 0.327 38.760 38.487 -0.089 0.000 1.014 268 N HN 0.191 nan 8.380 nan 0.000 0.491 269 W N 0.997 122.288 121.300 -0.016 0.000 2.322 269 W HA 0.184 4.844 4.660 -0.000 0.000 0.328 269 W C 1.243 177.866 176.519 0.172 0.000 1.395 269 W CA 1.218 58.602 57.345 0.065 0.000 1.267 269 W CB 0.005 29.494 29.460 0.048 0.000 1.259 269 W HN 0.271 nan 8.180 nan 0.000 0.560 270 G N 3.657 112.142 108.800 -0.525 0.000 2.199 270 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.254 270 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.254 270 G C 0.721 175.434 174.900 -0.311 0.000 0.982 270 G CA 0.619 45.362 45.100 -0.595 0.000 0.632 270 G HN 0.697 nan 8.290 nan 0.000 0.529 271 H N 0.412 119.304 119.070 -0.296 0.000 2.562 271 H HA 0.358 4.914 4.556 -0.000 0.000 0.267 271 H C 2.648 177.858 175.328 -0.198 0.000 0.959 271 H CA 1.249 57.093 56.048 -0.341 0.000 1.204 271 H CB 0.171 29.699 29.762 -0.390 0.000 1.430 271 H HN 0.388 nan 8.280 nan 0.000 0.545 272 S N 0.139 115.853 115.700 0.024 0.000 2.348 272 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 272 S C 2.089 176.700 174.600 0.019 0.000 1.033 272 S CA 1.278 59.508 58.200 0.051 0.000 1.010 272 S CB -0.103 63.126 63.200 0.049 0.000 0.891 272 S HN 0.316 nan 8.310 nan 0.000 0.442 273 I N 1.097 121.644 120.570 -0.038 0.000 2.584 273 I HA -0.004 4.166 4.170 -0.000 0.000 0.255 273 I C 2.639 178.706 176.117 -0.082 0.000 1.145 273 I CA 0.727 61.996 61.300 -0.052 0.000 1.462 273 I CB -0.756 37.199 38.000 -0.075 0.000 1.102 273 I HN 0.351 nan 8.210 nan 0.000 0.433 274 G N 0.094 108.792 108.800 -0.169 0.000 2.446 274 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 274 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 274 G C 1.460 176.298 174.900 -0.104 0.000 1.168 274 G CA 0.914 45.868 45.100 -0.243 0.000 0.771 274 G HN 0.424 nan 8.290 nan 0.000 0.551 275 H N 0.195 119.234 119.070 -0.051 0.000 2.389 275 H HA 0.109 4.665 4.556 -0.000 0.000 0.299 275 H C 2.941 178.270 175.328 0.001 0.000 1.081 275 H CA 0.537 56.590 56.048 0.009 0.000 1.345 275 H CB 0.176 29.968 29.762 0.049 0.000 1.393 275 H HN 0.434 nan 8.280 nan 0.000 0.520 276 A N 0.744 123.637 122.820 0.121 0.000 1.933 276 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 276 A C 2.292 179.906 177.584 0.050 0.000 1.175 276 A CA 1.257 53.335 52.037 0.069 0.000 0.628 276 A CB -0.503 18.522 19.000 0.043 0.000 0.814 276 A HN 0.333 nan 8.150 nan 0.000 0.444 277 I N -0.996 119.588 120.570 0.023 0.000 2.286 277 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 277 I C 2.505 178.634 176.117 0.020 0.000 1.104 277 I CA 1.481 62.782 61.300 0.002 0.000 1.397 277 I CB -0.304 37.673 38.000 -0.039 0.000 1.072 277 I HN 0.491 nan 8.210 nan 0.000 0.417 278 E N 1.547 121.772 120.200 0.040 0.000 2.153 278 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 278 E C 2.179 178.817 176.600 0.064 0.000 0.988 278 E CA 1.252 57.691 56.400 0.066 0.000 0.811 278 E CB 0.008 29.794 29.700 0.143 0.000 0.746 278 E HN 0.487 nan 8.360 nan 0.000 0.466 279 A N 0.534 123.392 122.820 0.064 0.000 2.121 279 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 279 A C 1.857 179.470 177.584 0.049 0.000 1.154 279 A CA 0.749 52.816 52.037 0.049 0.000 0.679 279 A CB -0.135 18.895 19.000 0.049 0.000 0.795 279 A HN 0.287 nan 8.150 nan 0.000 0.458 280 I N -1.220 119.377 120.570 0.046 0.000 2.810 280 I HA 0.069 4.239 4.170 -0.000 0.000 0.262 280 I C 1.648 177.785 176.117 0.033 0.000 1.131 280 I CA 0.846 62.169 61.300 0.039 0.000 1.453 280 I CB -0.929 37.092 38.000 0.034 0.000 1.161 280 I HN 0.219 nan 8.210 nan 0.000 0.444 281 L N 0.327 121.568 121.223 0.030 0.000 2.653 281 L HA 0.120 4.460 4.340 -0.000 0.000 0.231 281 L C 0.958 177.845 176.870 0.028 0.000 1.153 281 L CA 0.043 54.900 54.840 0.029 0.000 0.933 281 L CB -0.230 41.843 42.059 0.023 0.000 1.175 281 L HN 0.116 nan 8.230 nan 0.000 0.473 282 T N 0.793 115.365 114.554 0.031 0.000 2.913 282 T HA 0.278 4.628 4.350 -0.000 0.000 0.287 282 T C -1.610 173.105 174.700 0.024 0.000 1.008 282 T CA -1.474 60.644 62.100 0.031 0.000 1.067 282 T CB 1.381 70.270 68.868 0.035 0.000 0.996 282 T HN -0.019 nan 8.240 nan 0.000 0.513 283 P HA 0.137 nan 4.420 nan 0.000 0.261 283 P C 0.671 177.984 177.300 0.022 0.000 1.268 283 P CA 0.171 63.284 63.100 0.022 0.000 0.833 283 P CB 0.408 32.118 31.700 0.017 0.000 1.231 284 Q N -0.067 119.746 119.800 0.021 0.000 2.135 284 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 284 Q C 0.975 176.987 176.000 0.021 0.000 0.981 284 Q CA 1.140 56.955 55.803 0.020 0.000 0.856 284 Q CB -0.306 28.444 28.738 0.020 0.000 0.902 284 Q HN 0.294 nan 8.270 nan 0.000 0.425 285 I N 0.814 121.397 120.570 0.022 0.000 2.412 285 I HA 0.233 4.403 4.170 -0.000 0.000 0.296 285 I C 0.003 176.135 176.117 0.024 0.000 0.987 285 I CA -0.847 60.464 61.300 0.018 0.000 1.180 285 I CB 1.021 39.027 38.000 0.011 0.000 1.340 285 I HN 0.069 nan 8.210 nan 0.000 0.455 286 L N 4.019 125.255 121.223 0.022 0.000 2.456 286 L HA 0.202 4.542 4.340 -0.000 0.000 0.257 286 L C 1.721 178.617 176.870 0.044 0.000 1.162 286 L CA -0.460 54.404 54.840 0.039 0.000 0.808 286 L CB 0.281 42.361 42.059 0.034 0.000 1.136 286 L HN 0.593 nan 8.230 nan 0.000 0.466 287 H N 1.636 120.688 119.070 -0.030 0.000 2.251 287 H HA -0.164 4.392 4.556 -0.000 0.000 0.294 287 H C 1.798 177.064 175.328 -0.104 0.000 1.078 287 H CA 2.155 58.171 56.048 -0.053 0.000 1.246 287 H CB -0.362 29.385 29.762 -0.026 0.000 1.358 287 H HN 0.764 nan 8.280 nan 0.000 0.488 288 G N 0.029 108.739 108.800 -0.151 0.000 2.505 288 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 288 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 288 G C 1.553 176.327 174.900 -0.210 0.000 1.145 288 G CA 1.172 46.137 45.100 -0.225 0.000 0.761 288 G HN 0.628 nan 8.290 nan 0.000 0.571 289 E N -0.547 119.578 120.200 -0.125 0.000 2.110 289 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 289 E C 2.600 179.115 176.600 -0.141 0.000 0.988 289 E CA 0.976 57.318 56.400 -0.098 0.000 0.804 289 E CB -0.239 29.435 29.700 -0.044 0.000 0.745 289 E HN 0.466 nan 8.360 nan 0.000 0.458 290 C N 0.434 119.629 119.300 -0.175 0.000 2.457 290 C HA -0.043 4.417 4.460 -0.000 0.000 0.278 290 C C 2.748 177.553 174.990 -0.308 0.000 1.309 290 C CA 0.121 59.024 59.018 -0.192 0.000 1.735 290 C CB -0.536 27.117 27.740 -0.145 0.000 1.992 290 C HN 0.251 nan 8.230 nan 0.000 0.493 291 V N 1.401 121.028 119.914 -0.478 0.000 2.407 291 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 291 V C 2.691 178.531 176.094 -0.423 0.000 1.055 291 V CA 2.096 64.029 62.300 -0.612 0.000 1.049 291 V CB -1.127 30.179 31.823 -0.861 0.000 0.662 291 V HN 0.591 nan 8.190 nan 0.000 0.455 292 A N 0.024 122.664 122.820 -0.299 0.000 1.908 292 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 292 A C 2.140 179.609 177.584 -0.192 0.000 1.181 292 A CA 2.002 53.915 52.037 -0.207 0.000 0.627 292 A CB -0.523 18.404 19.000 -0.121 0.000 0.818 292 A HN 0.523 nan 8.150 nan 0.000 0.445 293 I N -0.487 119.977 120.570 -0.176 0.000 2.546 293 I HA -0.132 4.038 4.170 -0.000 0.000 0.255 293 I C 2.572 178.581 176.117 -0.180 0.000 1.163 293 I CA 0.869 62.085 61.300 -0.141 0.000 1.457 293 I CB -0.468 37.465 38.000 -0.112 0.000 1.092 293 I HN 0.401 nan 8.210 nan 0.000 0.434 294 G N 0.704 109.352 108.800 -0.253 0.000 2.403 294 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 294 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 294 G C 1.736 176.412 174.900 -0.373 0.000 1.154 294 G CA 0.286 45.216 45.100 -0.284 0.000 0.784 294 G HN 0.197 nan 8.290 nan 0.000 0.538 295 M N 0.065 119.358 119.600 -0.511 0.000 2.132 295 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 295 M C 2.659 178.759 176.300 -0.333 0.000 1.065 295 M CA 0.818 55.632 55.300 -0.809 0.000 1.122 295 M CB -0.289 31.766 32.600 -0.909 0.000 1.365 295 M HN 0.092 nan 8.290 nan 0.000 0.411 296 V N 0.784 120.593 119.914 -0.175 0.000 2.295 296 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 296 V C 2.245 178.326 176.094 -0.021 0.000 1.049 296 V CA 1.809 64.085 62.300 -0.040 0.000 1.024 296 V CB -0.599 31.203 31.823 -0.035 0.000 0.648 296 V HN 0.445 nan 8.190 nan 0.000 0.447 297 K N -0.498 119.864 120.400 -0.063 0.000 2.155 297 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 297 K C 2.117 178.713 176.600 -0.006 0.000 1.052 297 K CA 1.193 57.458 56.287 -0.037 0.000 0.948 297 K CB -0.107 32.358 32.500 -0.058 0.000 0.728 297 K HN 0.529 nan 8.250 nan 0.000 0.448 298 E N 0.535 120.719 120.200 -0.027 0.000 2.152 298 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 298 E C 1.951 178.666 176.600 0.193 0.000 0.983 298 E CA 0.785 57.223 56.400 0.063 0.000 0.818 298 E CB 0.031 29.735 29.700 0.006 0.000 0.758 298 E HN 0.291 nan 8.360 nan 0.000 0.467 299 A N 1.393 124.350 122.820 0.229 0.000 1.898 299 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 299 A C 1.878 179.543 177.584 0.135 0.000 1.181 299 A CA 1.167 53.362 52.037 0.264 0.000 0.620 299 A CB -0.313 18.872 19.000 0.309 0.000 0.819 299 A HN 0.139 nan 8.150 nan 0.000 0.442 300 E N -0.677 119.579 120.200 0.093 0.000 2.118 300 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 300 E C 1.877 178.527 176.600 0.083 0.000 0.992 300 E CA 1.210 57.649 56.400 0.066 0.000 0.804 300 E CB -0.250 29.469 29.700 0.032 0.000 0.741 300 E HN 0.506 nan 8.360 nan 0.000 0.458 301 L N 0.844 122.121 121.223 0.089 0.000 2.093 301 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 301 L C 2.165 179.099 176.870 0.106 0.000 1.085 301 L CA 1.788 56.698 54.840 0.117 0.000 0.755 301 L CB -0.516 41.600 42.059 0.095 0.000 0.904 301 L HN -0.007 nan 8.230 nan 0.000 0.435 302 A N -0.373 122.492 122.820 0.075 0.000 1.969 302 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 302 A C 2.532 180.104 177.584 -0.020 0.000 1.169 302 A CA 1.603 53.643 52.037 0.005 0.000 0.635 302 A CB -0.580 18.430 19.000 0.016 0.000 0.810 302 A HN 0.519 nan 8.150 nan 0.000 0.445 303 R N -1.206 119.310 120.500 0.027 0.000 2.090 303 R HA -0.172 4.168 4.340 -0.000 0.000 0.228 303 R C 2.147 178.465 176.300 0.031 0.000 1.110 303 R CA 1.674 57.784 56.100 0.016 0.000 0.973 303 R CB -0.477 29.844 30.300 0.034 0.000 0.869 303 R HN 0.696 nan 8.270 nan 0.000 0.440 304 H N 0.526 119.582 119.070 -0.023 0.000 2.387 304 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 304 H C 1.442 176.749 175.328 -0.036 0.000 1.099 304 H CA 1.922 57.956 56.048 -0.023 0.000 1.315 304 H CB -0.132 29.621 29.762 -0.016 0.000 1.380 304 H HN 0.250 nan 8.280 nan 0.000 0.513 305 L N -0.584 120.476 121.223 -0.273 0.000 2.591 305 L HA 0.192 4.532 4.340 -0.000 0.000 0.228 305 L C 1.437 178.167 176.870 -0.234 0.000 1.133 305 L CA 0.429 55.065 54.840 -0.340 0.000 0.880 305 L CB -0.019 41.893 42.059 -0.245 0.000 1.033 305 L HN 0.627 nan 8.230 nan 0.000 0.450 306 G N 0.318 109.020 108.800 -0.163 0.000 2.198 306 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 306 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 306 G C 0.604 175.427 174.900 -0.128 0.000 1.042 306 G CA 0.242 45.271 45.100 -0.118 0.000 0.791 306 G HN 0.220 nan 8.290 nan 0.000 0.502 307 I N -1.483 118.993 120.570 -0.157 0.000 3.300 307 I HA 0.359 4.529 4.170 -0.000 0.000 0.279 307 I C 1.128 177.185 176.117 -0.101 0.000 1.172 307 I CA 0.285 61.472 61.300 -0.188 0.000 1.431 307 I CB -0.349 37.435 38.000 -0.360 0.000 1.240 307 I HN 0.276 nan 8.210 nan 0.000 0.453 308 L N 1.347 122.522 121.223 -0.080 0.000 2.317 308 L HA 0.416 4.756 4.340 -0.000 0.000 0.281 308 L C -0.004 176.845 176.870 -0.036 0.000 1.024 308 L CA -0.471 54.337 54.840 -0.054 0.000 0.810 308 L CB 1.164 43.200 42.059 -0.038 0.000 1.240 308 L HN -0.124 nan 8.230 nan 0.000 0.427 309 K N 2.335 122.714 120.400 -0.037 0.000 2.270 309 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 309 K C 1.139 177.731 176.600 -0.014 0.000 1.023 309 K CA 0.854 57.126 56.287 -0.025 0.000 0.955 309 K CB 1.301 33.784 32.500 -0.029 0.000 0.975 309 K HN 0.732 nan 8.250 nan 0.000 0.471 310 G N 1.814 110.612 108.800 -0.004 0.000 2.442 310 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 310 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 310 G C 1.119 176.023 174.900 0.008 0.000 1.141 310 G CA 1.039 46.143 45.100 0.007 0.000 0.763 310 G HN 0.466 nan 8.290 nan 0.000 0.554 311 V N 1.300 121.215 119.914 0.001 0.000 2.568 311 V HA -0.129 3.991 4.120 -0.000 0.000 0.253 311 V C 3.184 179.278 176.094 -0.000 0.000 1.072 311 V CA 1.866 64.169 62.300 0.004 0.000 1.084 311 V CB -0.695 31.127 31.823 -0.002 0.000 0.676 311 V HN 0.504 nan 8.190 nan 0.000 0.469 312 A N -0.215 122.594 122.820 -0.018 0.000 1.898 312 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 312 A C 2.351 179.931 177.584 -0.006 0.000 1.183 312 A CA 1.585 53.594 52.037 -0.046 0.000 0.622 312 A CB -0.513 18.437 19.000 -0.084 0.000 0.824 312 A HN 0.324 nan 8.150 nan 0.000 0.444 313 V N 0.069 119.996 119.914 0.021 0.000 2.407 313 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 313 V C 2.358 178.494 176.094 0.070 0.000 1.055 313 V CA 2.218 64.554 62.300 0.060 0.000 1.049 313 V CB -0.603 31.253 31.823 0.055 0.000 0.662 313 V HN 0.498 nan 8.190 nan 0.000 0.455 314 S N -1.279 114.452 115.700 0.053 0.000 2.603 314 S HA 0.038 4.508 4.470 -0.000 0.000 0.220 314 S C 1.860 176.506 174.600 0.077 0.000 0.967 314 S CA 0.404 58.638 58.200 0.057 0.000 0.920 314 S CB -0.158 63.066 63.200 0.040 0.000 0.773 314 S HN 0.544 nan 8.310 nan 0.000 0.529 315 R N 0.344 120.901 120.500 0.095 0.000 2.250 315 R HA 0.320 4.660 4.340 -0.000 0.000 0.194 315 R C 1.756 178.212 176.300 0.260 0.000 0.927 315 R CA 0.254 56.443 56.100 0.149 0.000 1.052 315 R CB 0.029 30.397 30.300 0.113 0.000 1.055 315 R HN 0.322 nan 8.270 nan 0.000 0.537 316 I N 0.494 121.204 120.570 0.233 0.000 2.202 316 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 316 I C 2.066 178.332 176.117 0.249 0.000 1.091 316 I CA 0.896 62.402 61.300 0.343 0.000 1.368 316 I CB -0.061 38.114 38.000 0.292 0.000 1.058 316 I HN -0.020 nan 8.210 nan 0.000 0.410 317 V N 1.034 121.044 119.914 0.160 0.000 2.255 317 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 317 V C 2.554 178.710 176.094 0.103 0.000 1.051 317 V CA 1.710 64.075 62.300 0.108 0.000 1.018 317 V CB -0.693 31.174 31.823 0.074 0.000 0.641 317 V HN 0.344 nan 8.190 nan 0.000 0.445 318 K N -0.571 119.891 120.400 0.104 0.000 2.074 318 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 318 K C 2.274 178.922 176.600 0.080 0.000 1.048 318 K CA 1.870 58.205 56.287 0.079 0.000 0.926 318 K CB -1.373 31.173 32.500 0.076 0.000 0.713 318 K HN 0.595 nan 8.250 nan 0.000 0.444 319 C N 1.090 120.471 119.300 0.136 0.000 2.462 319 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 319 C C 2.759 177.848 174.990 0.165 0.000 1.253 319 C CA 0.374 59.460 59.018 0.114 0.000 1.713 319 C CB -1.011 26.795 27.740 0.110 0.000 2.049 319 C HN 0.400 nan 8.230 nan 0.000 0.477 320 L N 1.133 122.460 121.223 0.174 0.000 2.079 320 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 320 L C 2.967 179.916 176.870 0.132 0.000 1.081 320 L CA 1.728 56.665 54.840 0.161 0.000 0.752 320 L CB -0.841 41.279 42.059 0.103 0.000 0.896 320 L HN 0.476 nan 8.230 nan 0.000 0.433 321 A N 0.067 122.938 122.820 0.084 0.000 1.930 321 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 321 A C 2.494 180.090 177.584 0.020 0.000 1.175 321 A CA 1.518 53.584 52.037 0.048 0.000 0.627 321 A CB -0.607 18.412 19.000 0.032 0.000 0.815 321 A HN 0.396 nan 8.150 nan 0.000 0.443 322 A N -2.199 120.608 122.820 -0.020 0.000 2.125 322 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 322 A C 1.681 179.109 177.584 -0.260 0.000 1.156 322 A CA 1.248 53.194 52.037 -0.151 0.000 0.671 322 A CB -0.594 18.268 19.000 -0.230 0.000 0.794 322 A HN 0.586 nan 8.150 nan 0.000 0.459 323 Y N -1.244 119.061 120.300 0.008 0.000 2.458 323 Y HA 0.364 4.914 4.550 -0.000 0.000 0.256 323 Y C 1.719 177.638 175.900 0.031 0.000 1.159 323 Y CA 0.039 58.153 58.100 0.023 0.000 1.261 323 Y CB 0.286 38.761 38.460 0.025 0.000 1.119 323 Y HN 0.418 nan 8.280 nan 0.000 0.524 324 G N 0.548 109.420 108.800 0.120 0.000 2.132 324 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.234 324 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.234 324 G C -0.142 174.809 174.900 0.085 0.000 0.989 324 G CA -0.080 45.072 45.100 0.087 0.000 0.676 324 G HN 0.226 nan 8.290 nan 0.000 0.522 325 L N 1.937 123.218 121.223 0.097 0.000 2.325 325 L HA 0.505 4.845 4.340 -0.000 0.000 0.279 325 L C -1.388 175.502 176.870 0.034 0.000 1.054 325 L CA -2.329 52.546 54.840 0.058 0.000 0.804 325 L CB 1.472 43.564 42.059 0.055 0.000 1.200 325 L HN -0.047 nan 8.230 nan 0.000 0.436 326 P HA 0.083 nan 4.420 nan 0.000 0.274 326 P C -0.067 177.228 177.300 -0.008 0.000 1.231 326 P CA -0.236 62.866 63.100 0.002 0.000 0.790 326 P CB 1.032 32.728 31.700 -0.007 0.000 0.951 327 T N -3.144 111.408 114.554 -0.003 0.000 3.091 327 T HA 0.293 4.643 4.350 -0.000 0.000 0.277 327 T C 0.289 174.980 174.700 -0.015 0.000 0.996 327 T CA -0.166 61.930 62.100 -0.007 0.000 0.897 327 T CB -0.445 68.431 68.868 0.014 0.000 1.109 327 T HN 0.609 nan 8.240 nan 0.000 0.534 328 S N -0.135 115.555 115.700 -0.017 0.000 2.552 328 S HA 0.491 4.961 4.470 -0.000 0.000 0.272 328 S C 0.165 174.754 174.600 -0.019 0.000 1.150 328 S CA -0.977 57.211 58.200 -0.021 0.000 0.849 328 S CB 0.676 63.871 63.200 -0.009 0.000 1.113 328 S HN 0.075 nan 8.310 nan 0.000 0.458 329 L N 0.940 122.143 121.223 -0.035 0.000 2.549 329 L HA 0.046 4.386 4.340 -0.000 0.000 0.229 329 L C 1.875 178.760 176.870 0.026 0.000 1.158 329 L CA 0.724 55.542 54.840 -0.036 0.000 0.842 329 L CB -0.327 41.662 42.059 -0.116 0.000 0.952 329 L HN 0.654 nan 8.230 nan 0.000 0.452 330 K N -0.630 119.788 120.400 0.030 0.000 2.404 330 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 330 K C 0.341 176.970 176.600 0.048 0.000 1.023 330 K CA -0.112 56.214 56.287 0.066 0.000 1.094 330 K CB -0.042 32.485 32.500 0.045 0.000 0.841 330 K HN 0.234 nan 8.250 nan 0.000 0.523 331 D N 1.015 121.435 120.400 0.032 0.000 2.548 331 D HA -0.088 4.552 4.640 -0.000 0.000 0.231 331 D C 1.028 177.343 176.300 0.027 0.000 1.142 331 D CA 0.294 54.309 54.000 0.024 0.000 0.866 331 D CB 1.167 41.977 40.800 0.016 0.000 1.190 331 D HN 0.117 nan 8.370 nan 0.000 0.469 332 A N 5.685 128.517 122.820 0.019 0.000 1.842 332 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 332 A C 2.214 179.807 177.584 0.015 0.000 1.206 332 A CA 1.987 54.033 52.037 0.015 0.000 0.630 332 A CB -0.411 18.596 19.000 0.011 0.000 0.839 332 A HN 0.792 nan 8.150 nan 0.000 0.447 333 R N -0.501 120.008 120.500 0.015 0.000 2.096 333 R HA -0.098 4.242 4.340 -0.000 0.000 0.240 333 R C 2.007 178.318 176.300 0.017 0.000 1.139 333 R CA 1.791 57.900 56.100 0.015 0.000 0.952 333 R CB -0.573 29.737 30.300 0.017 0.000 0.854 333 R HN 0.601 nan 8.270 nan 0.000 0.436 334 I N 0.406 120.989 120.570 0.021 0.000 2.614 334 I HA -0.216 3.954 4.170 -0.000 0.000 0.258 334 I C 2.338 178.478 176.117 0.038 0.000 1.189 334 I CA 0.832 62.148 61.300 0.027 0.000 1.462 334 I CB -0.187 37.828 38.000 0.025 0.000 1.092 334 I HN 0.142 nan 8.210 nan 0.000 0.442 335 R N 1.639 122.159 120.500 0.034 0.000 2.062 335 R HA -0.113 4.226 4.340 -0.000 0.000 0.229 335 R C 2.230 178.529 176.300 -0.001 0.000 1.128 335 R CA 1.325 57.439 56.100 0.024 0.000 0.960 335 R CB -0.435 29.873 30.300 0.013 0.000 0.855 335 R HN 0.489 nan 8.270 nan 0.000 0.432 336 K N 0.360 120.760 120.400 0.001 0.000 2.155 336 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 336 K C 2.097 178.698 176.600 0.001 0.000 1.052 336 K CA 1.000 57.285 56.287 -0.004 0.000 0.948 336 K CB -0.300 32.200 32.500 -0.001 0.000 0.728 336 K HN 0.088 nan 8.250 nan 0.000 0.448 337 L N 1.875 123.103 121.223 0.009 0.000 2.156 337 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 337 L C 2.937 179.816 176.870 0.014 0.000 1.095 337 L CA 1.622 56.470 54.840 0.012 0.000 0.770 337 L CB -0.793 41.276 42.059 0.016 0.000 0.914 337 L HN 0.494 nan 8.230 nan 0.000 0.439 338 T N -1.729 112.836 114.554 0.019 0.000 2.904 338 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 338 T C 1.580 176.284 174.700 0.007 0.000 1.059 338 T CA 1.595 63.709 62.100 0.025 0.000 1.137 338 T CB 0.196 69.096 68.868 0.053 0.000 0.879 338 T HN 0.462 nan 8.240 nan 0.000 0.467 339 A N 0.083 122.898 122.820 -0.008 0.000 2.079 339 A HA -0.081 4.239 4.320 -0.000 0.000 0.230 339 A C 1.891 179.453 177.584 -0.036 0.000 0.537 339 A CA 1.607 53.633 52.037 -0.019 0.000 1.134 339 A CB -2.024 16.971 19.000 -0.009 0.000 1.423 339 A HN 1.672 nan 8.150 nan 0.000 0.706 340 G N -1.392 107.390 108.800 -0.030 0.000 4.247 340 G HA2 0.422 4.382 3.960 -0.000 0.000 0.231 340 G HA3 0.422 4.382 3.960 -0.000 0.000 0.231 340 G C -0.047 174.840 174.900 -0.021 0.000 1.079 340 G CA 0.920 45.994 45.100 -0.044 0.000 0.850 340 G HN 0.597 nan 8.290 nan 0.000 0.435 341 K N 1.169 121.575 120.400 0.011 0.000 2.234 341 K HA 0.520 4.840 4.320 -0.000 0.000 0.282 341 K C -1.011 175.691 176.600 0.171 0.000 1.039 341 K CA -0.333 55.992 56.287 0.064 0.000 0.928 341 K CB 0.514 33.048 32.500 0.056 0.000 1.039 341 K HN 0.301 nan 8.250 nan 0.000 0.470 342 H N 1.320 120.387 119.070 -0.004 0.000 2.894 342 H HA 0.264 4.820 4.556 -0.000 0.000 0.367 342 H C -1.017 174.309 175.328 -0.003 0.000 1.144 342 H CA -1.151 54.894 56.048 -0.004 0.000 1.180 342 H CB 1.420 31.178 29.762 -0.006 0.000 1.758 342 H HN 0.625 nan 8.280 nan 0.000 0.541 343 C N 3.293 122.534 119.300 -0.098 0.000 2.373 343 C HA 0.214 4.674 4.460 -0.000 0.000 0.354 343 C C 0.935 175.878 174.990 -0.079 0.000 1.249 343 C CA -0.706 58.264 59.018 -0.079 0.000 1.784 343 C CB -0.998 26.683 27.740 -0.099 0.000 2.408 343 C HN 0.642 nan 8.230 nan 0.000 0.542 344 S N 2.641 118.324 115.700 -0.028 0.000 2.601 344 S HA 0.333 4.803 4.470 -0.000 0.000 0.271 344 S C 0.855 175.443 174.600 -0.019 0.000 1.305 344 S CA -0.701 57.486 58.200 -0.021 0.000 1.022 344 S CB 0.976 64.171 63.200 -0.009 0.000 0.940 344 S HN 0.499 nan 8.310 nan 0.000 0.525 345 V N 1.390 121.292 119.914 -0.019 0.000 2.427 345 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 345 V C 2.068 178.169 176.094 0.011 0.000 1.051 345 V CA 1.974 64.267 62.300 -0.012 0.000 1.048 345 V CB -0.854 30.960 31.823 -0.015 0.000 0.666 345 V HN 0.855 nan 8.190 nan 0.000 0.456 346 D N -0.598 119.810 120.400 0.013 0.000 2.144 346 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 346 D C 2.311 178.650 176.300 0.065 0.000 0.984 346 D CA 0.922 54.941 54.000 0.032 0.000 0.834 346 D CB -0.118 40.689 40.800 0.012 0.000 0.955 346 D HN 0.347 nan 8.370 nan 0.000 0.465 347 Q N 0.536 120.362 119.800 0.042 0.000 2.020 347 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 347 Q C 2.697 178.779 176.000 0.138 0.000 0.982 347 Q CA 0.560 56.407 55.803 0.074 0.000 0.838 347 Q CB -0.542 28.212 28.738 0.026 0.000 0.899 347 Q HN 0.375 nan 8.270 nan 0.000 0.423 348 L N -0.062 121.206 121.223 0.074 0.000 2.043 348 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 348 L C 2.477 179.392 176.870 0.074 0.000 1.075 348 L CA 0.948 55.825 54.840 0.061 0.000 0.752 348 L CB -0.495 41.574 42.059 0.017 0.000 0.891 348 L HN 0.257 nan 8.230 nan 0.000 0.432 349 M N -1.028 118.618 119.600 0.078 0.000 2.117 349 M HA -0.232 4.248 4.480 -0.000 0.000 0.262 349 M C 2.394 178.751 176.300 0.095 0.000 1.065 349 M CA 1.756 57.098 55.300 0.071 0.000 1.114 349 M CB -1.192 31.448 32.600 0.066 0.000 1.361 349 M HN 0.198 nan 8.290 nan 0.000 0.408 350 F N 2.279 122.230 119.950 0.000 0.000 2.095 350 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 350 F C 1.848 177.650 175.800 0.003 0.000 1.104 350 F CA 1.747 59.748 58.000 0.001 0.000 1.232 350 F CB -0.514 38.486 39.000 -0.000 0.000 0.987 350 F HN 0.233 nan 8.300 nan 0.000 0.475 351 N N 0.165 118.897 118.700 0.053 0.000 2.453 351 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 351 N C 1.594 177.049 175.510 -0.092 0.000 1.041 351 N CA 1.334 54.353 53.050 -0.051 0.000 0.900 351 N CB -0.417 38.122 38.487 0.087 0.000 0.961 351 N HN 0.431 nan 8.380 nan 0.000 0.443 352 M N -0.574 118.990 119.600 -0.060 0.000 2.561 352 M HA 0.188 4.668 4.480 -0.000 0.000 0.238 352 M C 1.678 177.932 176.300 -0.077 0.000 1.131 352 M CA 0.040 55.317 55.300 -0.038 0.000 1.046 352 M CB 0.212 32.810 32.600 -0.003 0.000 1.532 352 M HN 0.093 nan 8.290 nan 0.000 0.497 353 A N 0.613 123.337 122.820 -0.160 0.000 1.968 353 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 353 A C 1.782 179.267 177.584 -0.165 0.000 1.169 353 A CA 0.929 52.864 52.037 -0.171 0.000 0.638 353 A CB -0.479 18.357 19.000 -0.274 0.000 0.812 353 A HN 0.477 nan 8.150 nan 0.000 0.446 354 L N 0.592 121.692 121.223 -0.206 0.000 2.660 354 L HA 0.059 4.399 4.340 -0.000 0.000 0.238 354 L C 0.323 177.139 176.870 -0.090 0.000 1.161 354 L CA -0.139 54.607 54.840 -0.157 0.000 0.937 354 L CB -0.259 41.688 42.059 -0.187 0.000 1.122 354 L HN 0.329 nan 8.230 nan 0.000 0.435 355 D N 1.344 121.711 120.400 -0.055 0.000 2.338 355 D HA -0.008 4.632 4.640 -0.000 0.000 0.255 355 D C 0.784 177.081 176.300 -0.004 0.000 1.237 355 D CA -0.085 53.912 54.000 -0.004 0.000 0.883 355 D CB 0.965 41.784 40.800 0.032 0.000 1.087 355 D HN 0.165 nan 8.370 nan 0.000 0.485 356 K N 2.473 122.869 120.400 -0.006 0.000 2.366 356 K HA -0.188 4.132 4.320 -0.000 0.000 0.202 356 K C 1.506 178.108 176.600 0.002 0.000 1.045 356 K CA 1.100 57.380 56.287 -0.011 0.000 0.934 356 K CB 0.285 32.773 32.500 -0.019 0.000 0.746 356 K HN 0.405 nan 8.250 nan 0.000 0.470 357 K N 0.402 120.814 120.400 0.020 0.000 2.305 357 K HA 0.022 4.342 4.320 -0.000 0.000 0.199 357 K C 0.113 176.722 176.600 0.015 0.000 1.047 357 K CA 0.007 56.306 56.287 0.021 0.000 0.976 357 K CB 0.044 32.566 32.500 0.037 0.000 0.765 357 K HN 0.143 nan 8.250 nan 0.000 0.474 358 N N 2.834 121.540 118.700 0.010 0.000 2.412 358 N HA -0.091 4.649 4.740 -0.000 0.000 0.258 358 N C -0.504 175.007 175.510 0.001 0.000 1.236 358 N CA 0.574 53.628 53.050 0.005 0.000 0.882 358 N CB 0.422 38.906 38.487 -0.005 0.000 1.066 358 N HN 0.086 nan 8.380 nan 0.000 0.465 359 D N 1.370 121.773 120.400 0.005 0.000 2.422 359 D HA 0.395 5.035 4.640 -0.000 0.000 0.227 359 D C 1.119 177.420 176.300 0.000 0.000 1.190 359 D CA 0.437 54.439 54.000 0.003 0.000 0.905 359 D CB -0.192 40.612 40.800 0.007 0.000 1.034 359 D HN 0.664 nan 8.370 nan 0.000 0.507 360 G N 4.837 113.635 108.800 -0.004 0.000 2.531 360 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.274 360 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.274 360 G C -1.421 173.474 174.900 -0.009 0.000 1.159 360 G CA -0.038 45.059 45.100 -0.006 0.000 0.969 360 G HN 0.526 nan 8.290 nan 0.000 0.554 361 P HA 0.215 nan 4.420 nan 0.000 0.257 361 P C 0.015 177.313 177.300 -0.003 0.000 1.281 361 P CA 0.428 63.523 63.100 -0.009 0.000 0.826 361 P CB 0.111 31.808 31.700 -0.005 0.000 1.237 362 K N 1.749 122.150 120.400 0.002 0.000 2.183 362 K HA 0.195 4.515 4.320 -0.000 0.000 0.272 362 K C 0.274 176.881 176.600 0.011 0.000 1.113 362 K CA -0.319 55.973 56.287 0.009 0.000 0.949 362 K CB 0.480 32.987 32.500 0.012 0.000 1.365 362 K HN 0.086 nan 8.250 nan 0.000 0.420 363 K N 2.541 122.948 120.400 0.011 0.000 2.550 363 K HA -0.071 4.249 4.320 -0.000 0.000 0.280 363 K C -0.179 176.438 176.600 0.028 0.000 0.987 363 K CA 0.936 57.232 56.287 0.016 0.000 1.048 363 K CB 0.316 32.826 32.500 0.016 0.000 0.879 363 K HN 0.315 nan 8.250 nan 0.000 0.491 364 K N 2.581 123.002 120.400 0.035 0.000 2.378 364 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 364 K C -0.976 175.661 176.600 0.062 0.000 0.931 364 K CA -0.815 55.501 56.287 0.048 0.000 0.794 364 K CB 1.436 33.961 32.500 0.043 0.000 1.181 364 K HN 0.256 nan 8.250 nan 0.000 0.425 365 I N 0.931 121.549 120.570 0.079 0.000 2.865 365 I HA 0.238 4.408 4.170 -0.000 0.000 0.302 365 I C -0.718 175.483 176.117 0.140 0.000 1.140 365 I CA -0.985 60.378 61.300 0.104 0.000 1.021 365 I CB 2.108 40.167 38.000 0.098 0.000 1.233 365 I HN 0.204 nan 8.210 nan 0.000 0.427 366 V N 5.359 125.394 119.914 0.201 0.000 2.432 366 V HA 0.368 4.488 4.120 -0.000 0.000 0.271 366 V C -0.167 176.087 176.094 0.266 0.000 1.046 366 V CA -0.384 62.059 62.300 0.238 0.000 0.945 366 V CB 0.575 32.592 31.823 0.323 0.000 0.992 366 V HN 0.385 nan 8.190 nan 0.000 0.471 367 L N 6.397 127.712 121.223 0.153 0.000 2.333 367 L HA 0.578 4.918 4.340 -0.000 0.000 0.280 367 L C -0.474 176.396 176.870 -0.000 0.000 1.004 367 L CA -0.454 54.438 54.840 0.086 0.000 0.820 367 L CB 1.513 43.585 42.059 0.022 0.000 1.247 367 L HN 0.393 nan 8.230 nan 0.000 0.416 368 L N 2.188 123.329 121.223 -0.136 0.000 2.312 368 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 368 L C 1.186 177.990 176.870 -0.109 0.000 1.070 368 L CA -0.208 54.495 54.840 -0.228 0.000 0.805 368 L CB 1.854 43.612 42.059 -0.502 0.000 1.174 368 L HN 0.806 nan 8.230 nan 0.000 0.434 369 S N 0.995 116.665 115.700 -0.050 0.000 2.524 369 S HA 0.473 4.943 4.470 -0.000 0.000 0.216 369 S C 0.436 174.997 174.600 -0.065 0.000 0.987 369 S CA 0.156 58.348 58.200 -0.013 0.000 0.909 369 S CB 0.385 63.642 63.200 0.095 0.000 0.781 369 S HN 0.754 nan 8.310 nan 0.000 0.521 370 A N 0.342 123.089 122.820 -0.122 0.000 2.569 370 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 370 A C -0.981 176.465 177.584 -0.230 0.000 1.032 370 A CA -0.953 50.996 52.037 -0.147 0.000 0.669 370 A CB -0.000 18.938 19.000 -0.104 0.000 1.290 370 A HN 0.295 nan 8.150 nan 0.000 0.422 371 I N 1.940 122.345 120.570 -0.274 0.000 2.769 371 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 371 I C 1.485 177.424 176.117 -0.298 0.000 1.173 371 I CA 2.190 63.250 61.300 -0.401 0.000 1.389 371 I CB 0.228 37.907 38.000 -0.536 0.000 1.404 371 I HN 1.581 nan 8.210 nan 0.000 0.544 372 G N 3.677 112.301 108.800 -0.294 0.000 2.132 372 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 372 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 372 G C 0.229 175.038 174.900 -0.152 0.000 0.989 372 G CA -0.052 44.934 45.100 -0.190 0.000 0.676 372 G HN 0.576 nan 8.290 nan 0.000 0.522 373 T N 1.348 115.796 114.554 -0.177 0.000 3.348 373 T HA 0.496 4.846 4.350 -0.000 0.000 0.328 373 T C -2.858 171.767 174.700 -0.125 0.000 0.913 373 T CA -0.626 61.402 62.100 -0.121 0.000 1.043 373 T CB 2.963 71.776 68.868 -0.090 0.000 1.021 373 T HN 0.043 nan 8.240 nan 0.000 0.461 374 P HA 0.173 nan 4.420 nan 0.000 0.272 374 P C 0.061 177.362 177.300 0.002 0.000 1.230 374 P CA -0.467 62.589 63.100 -0.074 0.000 0.788 374 P CB 0.709 32.380 31.700 -0.048 0.000 0.949 375 Y N 1.619 121.869 120.300 -0.084 0.000 2.220 375 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 375 Y C 0.500 176.379 175.900 -0.035 0.000 1.129 375 Y CA 1.559 59.626 58.100 -0.055 0.000 1.161 375 Y CB 0.343 38.776 38.460 -0.045 0.000 0.997 375 Y HN 0.343 nan 8.280 nan 0.000 0.522 376 E N -1.238 118.872 120.200 -0.151 0.000 2.359 376 E HA 0.215 4.565 4.350 -0.000 0.000 0.266 376 E C -0.029 176.527 176.600 -0.075 0.000 0.920 376 E CA 0.058 56.334 56.400 -0.208 0.000 0.788 376 E CB 1.706 31.323 29.700 -0.137 0.000 1.279 376 E HN 0.097 nan 8.360 nan 0.000 0.438 377 T N -0.907 113.607 114.554 -0.067 0.000 3.434 377 T HA 0.181 4.531 4.350 -0.000 0.000 0.249 377 T C 0.245 174.936 174.700 -0.014 0.000 1.050 377 T CA -0.200 61.884 62.100 -0.026 0.000 0.952 377 T CB -0.583 68.271 68.868 -0.023 0.000 1.046 377 T HN 0.507 nan 8.240 nan 0.000 0.590 378 R N -1.545 118.953 120.500 -0.004 0.000 2.835 378 R HA 0.719 5.059 4.340 -0.000 0.000 0.271 378 R C -1.533 174.792 176.300 0.043 0.000 1.013 378 R CA -1.172 54.935 56.100 0.012 0.000 0.876 378 R CB 0.401 30.702 30.300 0.002 0.000 1.348 378 R HN 0.015 nan 8.270 nan 0.000 0.453 379 A N 1.222 124.072 122.820 0.050 0.000 2.401 379 A HA 0.502 4.822 4.320 -0.000 0.000 0.259 379 A C -0.366 177.268 177.584 0.082 0.000 1.103 379 A CA -0.386 51.697 52.037 0.076 0.000 0.789 379 A CB 0.460 19.500 19.000 0.067 0.000 1.035 379 A HN 0.575 nan 8.150 nan 0.000 0.491 380 S N 0.662 116.431 115.700 0.115 0.000 2.585 380 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 380 S C 0.070 174.723 174.600 0.089 0.000 1.241 380 S CA -0.671 57.607 58.200 0.129 0.000 1.041 380 S CB 1.391 64.714 63.200 0.205 0.000 0.987 380 S HN 0.554 nan 8.310 nan 0.000 0.512 381 V N 3.253 123.212 119.914 0.075 0.000 2.508 381 V HA 0.274 4.394 4.120 -0.000 0.000 0.281 381 V C -0.044 176.079 176.094 0.049 0.000 1.041 381 V CA -0.189 62.143 62.300 0.053 0.000 1.016 381 V CB 0.630 32.479 31.823 0.043 0.000 0.984 381 V HN 0.647 nan 8.190 nan 0.000 0.478 382 V N 3.881 123.820 119.914 0.043 0.000 2.735 382 V HA 0.753 4.872 4.120 -0.000 0.000 0.310 382 V C 0.371 176.486 176.094 0.036 0.000 1.061 382 V CA -0.728 61.595 62.300 0.039 0.000 0.913 382 V CB 1.937 33.788 31.823 0.046 0.000 1.005 382 V HN 1.005 nan 8.190 nan 0.000 0.428 383 A N 2.852 125.694 122.820 0.036 0.000 2.351 383 A HA 0.390 4.710 4.320 -0.000 0.000 0.257 383 A C 1.152 178.758 177.584 0.037 0.000 1.087 383 A CA -0.370 51.687 52.037 0.034 0.000 0.798 383 A CB 0.097 19.117 19.000 0.033 0.000 1.033 383 A HN 0.883 nan 8.150 nan 0.000 0.488 384 N N 1.136 119.854 118.700 0.030 0.000 2.043 384 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 384 N C 1.648 177.175 175.510 0.027 0.000 1.037 384 N CA 1.945 55.011 53.050 0.027 0.000 0.851 384 N CB -0.413 38.088 38.487 0.024 0.000 1.027 384 N HN 0.899 nan 8.380 nan 0.000 0.422 385 E N 0.952 121.170 120.200 0.030 0.000 2.130 385 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 385 E C 0.671 177.293 176.600 0.036 0.000 0.998 385 E CA 1.315 57.732 56.400 0.029 0.000 0.806 385 E CB -0.285 29.436 29.700 0.035 0.000 0.738 385 E HN 0.352 nan 8.360 nan 0.000 0.459 386 D N 0.869 121.316 120.400 0.077 0.000 2.183 386 D HA -0.020 4.619 4.640 -0.000 0.000 0.203 386 D C 2.176 178.503 176.300 0.045 0.000 0.969 386 D CA 0.754 54.839 54.000 0.141 0.000 0.842 386 D CB -0.027 40.907 40.800 0.223 0.000 0.957 386 D HN 0.327 nan 8.370 nan 0.000 0.484 387 I N 0.826 121.416 120.570 0.034 0.000 2.286 387 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 387 I C 2.529 178.632 176.117 -0.023 0.000 1.104 387 I CA 0.704 62.011 61.300 0.012 0.000 1.397 387 I CB -0.072 37.940 38.000 0.020 0.000 1.072 387 I HN -0.161 nan 8.210 nan 0.000 0.417 388 R N 0.461 120.947 120.500 -0.022 0.000 2.127 388 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 388 R C 2.280 178.539 176.300 -0.068 0.000 1.134 388 R CA 1.766 57.846 56.100 -0.033 0.000 0.975 388 R CB -0.454 29.835 30.300 -0.019 0.000 0.865 388 R HN 0.430 nan 8.270 nan 0.000 0.447 389 V N -1.076 118.767 119.914 -0.118 0.000 2.759 389 V HA -0.077 4.043 4.120 -0.000 0.000 0.256 389 V C 1.770 177.762 176.094 -0.171 0.000 1.080 389 V CA 1.437 63.627 62.300 -0.184 0.000 1.101 389 V CB -0.260 31.342 31.823 -0.367 0.000 0.698 389 V HN 0.175 nan 8.190 nan 0.000 0.477 390 V N -3.507 116.327 119.914 -0.133 0.000 3.542 390 V HA 0.459 4.579 4.120 -0.000 0.000 0.296 390 V C 0.762 176.819 176.094 -0.062 0.000 1.364 390 V CA -0.219 62.027 62.300 -0.089 0.000 1.118 390 V CB -0.443 31.346 31.823 -0.057 0.000 0.972 390 V HN 0.319 nan 8.190 nan 0.000 0.430 391 L N 0.000 121.186 121.223 -0.061 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 391 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 391 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502