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 2gge_1_E DATA FIRST_RESID 3 DATA SEQUENCE LVKIVRIETF PLFHRLEKPY GDANGFKRYR TCYLIRIITE SGIDGWGECV DATA SEQUENCE DWLPALHVGF TKRIIPFLLG KQAGSRLSLV RTIQKWHQRA ASAVSMALTE DATA SEQUENCE IAAKAADCSV CELWGGRYRE EIPVYASFQS YSDSPQWISR SVSNVEAQLK DATA SEQUENCE KGFEQIKVKI GGTSFKEDVR HINALQHTAG SSITMILDAN QSYDAAAAFK DATA SEQUENCE WERYFSEWTN IGWLEEPLPF DQPQDYAMLR SRLSVPVAGG ENMKGPAQYV DATA SEQUENCE PLLSQRCLDI IQPDVMHVNG IDEFRDCLQL ARYFGVRASA HAYDGSLSRL DATA SEQUENCE YALFAQACLP PWSKMKNDHI EPIEWDVMEN PFTDLVSLQP SKGMVHIPKG DATA SEQUENCE KGIGTEINME IVNRYKWDGS AYE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 0.000 0.000 1.165 3 L CA 0.000 54.842 54.840 0.003 0.000 0.813 3 L CB 0.000 42.063 42.059 0.008 0.000 0.961 4 V N 1.913 121.829 119.914 0.002 0.000 2.740 4 V HA 0.257 4.516 4.120 0.232 0.000 0.303 4 V C 0.403 176.494 176.094 -0.006 0.000 1.054 4 V CA -0.219 62.080 62.300 -0.001 0.000 1.106 4 V CB 0.916 32.740 31.823 0.001 0.000 0.957 4 V HN 0.580 nan 8.190 nan 0.000 0.486 5 K N 3.887 124.280 120.400 -0.011 0.000 2.098 5 K HA 0.566 5.025 4.320 0.232 0.000 0.258 5 K C -0.616 175.973 176.600 -0.019 0.000 0.973 5 K CA -0.691 55.584 56.287 -0.019 0.000 0.898 5 K CB 1.669 34.155 32.500 -0.024 0.000 1.057 5 K HN 0.472 nan 8.250 nan 0.000 0.447 6 I N 2.878 123.433 120.570 -0.026 0.000 2.452 6 I HA -0.081 4.228 4.170 0.232 0.000 0.287 6 I C 1.302 177.404 176.117 -0.025 0.000 1.079 6 I CA -0.026 61.260 61.300 -0.023 0.000 1.387 6 I CB 0.794 38.779 38.000 -0.024 0.000 1.404 6 I HN 0.520 nan 8.210 nan 0.000 0.522 7 V N 3.257 123.158 119.914 -0.020 0.000 3.379 7 V HA 0.343 4.602 4.120 0.232 0.000 0.249 7 V C 0.724 176.807 176.094 -0.018 0.000 1.184 7 V CA 0.143 62.432 62.300 -0.019 0.000 1.106 7 V CB 0.021 31.835 31.823 -0.015 0.000 0.826 7 V HN 0.797 nan 8.190 nan 0.000 0.465 8 R N -0.144 120.343 120.500 -0.022 0.000 2.626 8 R HA 0.711 5.190 4.340 0.232 0.000 0.274 8 R C -2.174 174.105 176.300 -0.035 0.000 1.031 8 R CA -0.767 55.318 56.100 -0.025 0.000 0.898 8 R CB 2.362 32.646 30.300 -0.027 0.000 1.222 8 R HN 0.374 nan 8.270 nan 0.000 0.455 9 I N 2.931 123.482 120.570 -0.032 0.000 2.439 9 I HA 0.292 4.601 4.170 0.232 0.000 0.285 9 I C -0.544 175.526 176.117 -0.079 0.000 1.021 9 I CA -0.539 60.734 61.300 -0.045 0.000 1.091 9 I CB 2.158 40.167 38.000 0.015 0.000 1.242 9 I HN 0.480 nan 8.210 nan 0.000 0.439 10 E N 4.298 124.422 120.200 -0.127 0.000 2.231 10 E HA 0.539 5.028 4.350 0.232 0.000 0.277 10 E C -0.508 175.927 176.600 -0.276 0.000 0.999 10 E CA -0.674 55.595 56.400 -0.219 0.000 0.827 10 E CB 1.950 31.559 29.700 -0.152 0.000 1.101 10 E HN 0.614 nan 8.360 nan 0.000 0.393 11 T N -0.807 113.449 114.554 -0.497 0.000 2.887 11 T HA 0.634 5.123 4.350 0.232 0.000 0.288 11 T C -0.665 173.558 174.700 -0.794 0.000 1.021 11 T CA -0.802 61.030 62.100 -0.446 0.000 1.000 11 T CB 0.543 69.284 68.868 -0.211 0.000 1.034 11 T HN 0.346 nan 8.240 nan 0.000 0.467 12 F N 2.200 121.870 119.950 -0.467 0.000 2.872 12 F HA 0.351 5.017 4.527 0.231 0.000 0.365 12 F C -2.473 173.027 175.800 -0.500 0.000 1.296 12 F CA -2.141 55.669 58.000 -0.317 0.000 1.199 12 F CB 1.679 40.630 39.000 -0.082 0.000 1.687 12 F HN 0.350 nan 8.300 nan 0.000 0.604 13 P HA 0.077 nan 4.420 nan 0.000 0.262 13 P C -0.611 176.728 177.300 0.064 0.000 1.199 13 P CA 0.547 63.524 63.100 -0.205 0.000 0.763 13 P CB 1.149 32.862 31.700 0.022 0.000 0.790 14 L N 4.377 125.601 121.223 0.003 0.000 2.354 14 L HA 0.654 5.133 4.340 0.232 0.000 0.269 14 L C -0.171 176.894 176.870 0.325 0.000 1.005 14 L CA -0.971 53.959 54.840 0.151 0.000 0.819 14 L CB 1.832 43.800 42.059 -0.152 0.000 1.311 14 L HN 0.297 nan 8.230 nan 0.000 0.423 15 F N 1.417 121.657 119.950 0.483 0.000 2.596 15 F HA 0.514 5.180 4.527 0.232 0.000 0.311 15 F C -1.133 175.018 175.800 0.586 0.000 1.116 15 F CA -0.453 57.817 58.000 0.451 0.000 0.957 15 F CB 1.688 40.889 39.000 0.334 0.000 1.250 15 F HN 0.547 nan 8.300 nan 0.000 0.444 16 H N 4.831 123.667 119.070 -0.391 0.000 2.934 16 H HA 0.368 5.063 4.556 0.231 0.000 0.340 16 H C -1.309 173.731 175.328 -0.480 0.000 1.008 16 H CA -0.788 55.124 56.048 -0.226 0.000 1.317 16 H CB 1.184 30.693 29.762 -0.421 0.000 1.670 16 H HN 0.803 nan 8.280 nan 0.000 0.516 17 R N 5.620 125.849 120.500 -0.452 0.000 2.347 17 R HA 0.236 4.715 4.340 0.232 0.000 0.304 17 R C -0.657 175.302 176.300 -0.568 0.000 1.072 17 R CA -0.513 55.448 56.100 -0.231 0.000 0.980 17 R CB 0.331 30.785 30.300 0.257 0.000 0.986 17 R HN 0.676 nan 8.270 nan 0.000 0.448 18 L N 4.602 125.595 121.223 -0.383 0.000 2.410 18 L HA 0.006 4.485 4.340 0.232 0.000 0.273 18 L C 1.557 178.350 176.870 -0.129 0.000 1.152 18 L CA 0.134 54.797 54.840 -0.295 0.000 0.855 18 L CB 0.897 42.792 42.059 -0.273 0.000 1.129 18 L HN 0.784 nan 8.230 nan 0.000 0.463 19 E N 2.116 122.289 120.200 -0.044 0.000 2.038 19 E HA -0.118 4.371 4.350 0.232 0.000 0.195 19 E C -0.010 176.593 176.600 0.004 0.000 1.000 19 E CA 1.548 57.959 56.400 0.018 0.000 0.803 19 E CB 0.247 29.990 29.700 0.072 0.000 0.750 19 E HN 0.398 nan 8.360 nan 0.000 0.448 20 K N 0.880 121.283 120.400 0.005 0.000 2.483 20 K HA 0.311 4.770 4.320 0.232 0.000 0.256 20 K C -2.674 173.869 176.600 -0.094 0.000 0.961 20 K CA -1.998 54.285 56.287 -0.007 0.000 0.873 20 K CB 2.077 34.617 32.500 0.066 0.000 1.107 20 K HN -0.063 nan 8.250 nan 0.000 0.432 21 P HA 0.062 nan 4.420 nan 0.000 0.272 21 P C -1.265 175.896 177.300 -0.231 0.000 1.223 21 P CA 0.020 62.912 63.100 -0.347 0.000 0.784 21 P CB 0.278 31.811 31.700 -0.280 0.000 0.923 22 Y N -1.250 119.128 120.300 0.129 0.000 2.715 22 Y HA 0.907 5.595 4.550 0.230 0.000 0.331 22 Y C 0.049 176.172 175.900 0.371 0.000 1.197 22 Y CA -1.302 56.946 58.100 0.246 0.000 1.079 22 Y CB 0.881 39.444 38.460 0.173 0.000 1.298 22 Y HN 0.631 nan 8.280 nan 0.000 0.477 23 G N -0.234 108.922 108.800 0.594 0.000 2.600 23 G HA2 0.510 4.609 3.960 0.232 0.000 0.293 23 G HA3 0.510 4.609 3.960 0.232 0.000 0.293 23 G C -2.262 172.750 174.900 0.187 0.000 1.408 23 G CA -0.432 44.848 45.100 0.301 0.000 0.782 23 G HN 0.934 nan 8.290 nan 0.000 0.482 24 D N -2.209 118.237 120.400 0.075 0.000 2.837 24 D HA 0.619 5.398 4.640 0.232 0.000 0.294 24 D C 1.425 177.763 176.300 0.064 0.000 1.158 24 D CA 0.261 54.339 54.000 0.129 0.000 1.073 24 D CB 0.803 41.601 40.800 -0.003 0.000 1.419 24 D HN 0.840 nan 8.370 nan 0.000 0.584 25 A N -0.486 122.370 122.820 0.060 0.000 2.024 25 A HA -0.174 4.285 4.320 0.232 0.000 0.220 25 A C 1.491 178.992 177.584 -0.140 0.000 1.164 25 A CA 1.290 53.288 52.037 -0.065 0.000 0.643 25 A CB -0.935 18.033 19.000 -0.053 0.000 0.806 25 A HN 0.520 nan 8.150 nan 0.000 0.451 26 N N -0.296 118.333 118.700 -0.118 0.000 2.515 26 N HA 0.206 5.085 4.740 0.232 0.000 0.185 26 N C 0.972 176.374 175.510 -0.179 0.000 1.109 26 N CA 1.109 54.083 53.050 -0.126 0.000 0.903 26 N CB 0.156 38.588 38.487 -0.091 0.000 0.969 26 N HN 0.678 nan 8.380 nan 0.000 0.450 27 G N 0.226 108.860 108.800 -0.277 0.000 2.409 27 G HA2 -0.145 3.954 3.960 0.232 0.000 0.421 27 G HA3 -0.145 3.954 3.960 0.232 0.000 0.421 27 G C -1.303 173.341 174.900 -0.427 0.000 1.259 27 G CA -0.962 43.870 45.100 -0.447 0.000 1.011 27 G HN 0.016 nan 8.290 nan 0.000 0.497 28 F N 1.502 121.411 119.950 -0.068 0.000 2.427 28 F HA 0.550 5.216 4.527 0.232 0.000 0.352 28 F C 1.184 176.897 175.800 -0.145 0.000 1.100 28 F CA -0.208 57.743 58.000 -0.082 0.000 1.191 28 F CB 1.355 40.308 39.000 -0.078 0.000 1.128 28 F HN 0.319 nan 8.300 nan 0.000 0.533 29 K N 3.613 124.017 120.400 0.007 0.000 2.258 29 K HA 0.323 4.782 4.320 0.232 0.000 0.284 29 K C 0.738 177.135 176.600 -0.337 0.000 1.051 29 K CA -0.595 55.571 56.287 -0.201 0.000 0.923 29 K CB 1.227 33.671 32.500 -0.094 0.000 1.046 29 K HN 0.441 nan 8.250 nan 0.000 0.474 30 R N 1.713 121.942 120.500 -0.452 0.000 2.307 30 R HA 0.103 4.582 4.340 0.232 0.000 0.200 30 R C -0.165 175.937 176.300 -0.330 0.000 0.893 30 R CA 0.397 56.283 56.100 -0.357 0.000 1.042 30 R CB 0.162 30.256 30.300 -0.343 0.000 1.059 30 R HN 0.736 nan 8.270 nan 0.000 0.530 31 Y N -2.420 117.663 120.300 -0.362 0.000 2.677 31 Y HA 0.636 5.326 4.550 0.234 0.000 0.334 31 Y C -0.850 174.895 175.900 -0.259 0.000 1.196 31 Y CA -1.604 56.243 58.100 -0.421 0.000 1.059 31 Y CB 0.840 38.926 38.460 -0.623 0.000 1.315 31 Y HN -0.385 nan 8.280 nan 0.000 0.455 32 R N 0.887 121.394 120.500 0.013 0.000 2.832 32 R HA 0.830 5.309 4.340 0.232 0.000 0.271 32 R C -0.855 175.595 176.300 0.251 0.000 0.996 32 R CA -0.490 55.700 56.100 0.149 0.000 0.977 32 R CB 1.804 32.186 30.300 0.137 0.000 1.168 32 R HN 1.050 nan 8.270 nan 0.000 0.482 33 T N -3.339 111.388 114.554 0.289 0.000 2.787 33 T HA 0.632 5.121 4.350 0.232 0.000 0.297 33 T C -0.778 173.849 174.700 -0.122 0.000 1.221 33 T CA -0.751 61.440 62.100 0.152 0.000 1.006 33 T CB 1.768 70.719 68.868 0.139 0.000 1.328 33 T HN 0.694 nan 8.240 nan 0.000 0.509 34 C N 0.868 119.983 119.300 -0.308 0.000 3.283 34 C HA 0.717 5.316 4.460 0.232 0.000 0.359 34 C C -2.291 172.612 174.990 -0.146 0.000 1.160 34 C CA -0.769 58.021 59.018 -0.379 0.000 1.232 34 C CB 0.504 27.671 27.740 -0.956 0.000 1.571 34 C HN 1.057 nan 8.230 nan 0.000 0.522 35 Y N 5.373 125.581 120.300 -0.153 0.000 2.349 35 Y HA 0.688 5.377 4.550 0.231 0.000 0.324 35 Y C -0.785 175.090 175.900 -0.042 0.000 1.005 35 Y CA -0.611 57.440 58.100 -0.082 0.000 1.240 35 Y CB 0.823 39.252 38.460 -0.052 0.000 1.117 35 Y HN 0.700 nan 8.280 nan 0.000 0.463 36 L N 7.381 128.555 121.223 -0.082 0.000 2.325 36 L HA 0.605 5.084 4.340 0.232 0.000 0.279 36 L C -0.260 176.693 176.870 0.138 0.000 1.054 36 L CA -1.017 53.896 54.840 0.120 0.000 0.804 36 L CB 1.512 43.683 42.059 0.187 0.000 1.200 36 L HN 0.620 nan 8.230 nan 0.000 0.436 37 I N 0.088 120.746 120.570 0.147 0.000 2.689 37 I HA 0.610 4.919 4.170 0.232 0.000 0.299 37 I C -0.850 175.156 176.117 -0.184 0.000 1.059 37 I CA -0.811 60.481 61.300 -0.013 0.000 1.055 37 I CB 2.299 40.209 38.000 -0.150 0.000 1.243 37 I HN 0.636 nan 8.210 nan 0.000 0.425 38 R N 6.390 126.663 120.500 -0.378 0.000 2.422 38 R HA 0.581 5.060 4.340 0.232 0.000 0.307 38 R C -1.751 174.322 176.300 -0.378 0.000 1.004 38 R CA -0.609 55.012 56.100 -0.798 0.000 0.882 38 R CB 1.434 31.011 30.300 -1.206 0.000 1.164 38 R HN 0.804 nan 8.270 nan 0.000 0.489 39 I N 6.101 126.504 120.570 -0.279 0.000 2.331 39 I HA 0.296 4.605 4.170 0.232 0.000 0.292 39 I C -0.257 175.784 176.117 -0.127 0.000 0.998 39 I CA -0.805 60.418 61.300 -0.129 0.000 1.267 39 I CB 1.493 39.463 38.000 -0.051 0.000 1.386 39 I HN 0.444 nan 8.210 nan 0.000 0.476 40 I N 5.325 125.843 120.570 -0.087 0.000 2.441 40 I HA 0.346 4.655 4.170 0.232 0.000 0.295 40 I C 0.661 176.759 176.117 -0.032 0.000 0.994 40 I CA -0.228 61.037 61.300 -0.059 0.000 1.144 40 I CB 1.953 39.924 38.000 -0.049 0.000 1.314 40 I HN 0.572 nan 8.210 nan 0.000 0.445 41 T N 0.029 114.572 114.554 -0.019 0.000 2.910 41 T HA 0.413 4.902 4.350 0.232 0.000 0.279 41 T C 0.838 175.534 174.700 -0.008 0.000 0.989 41 T CA -0.518 61.575 62.100 -0.011 0.000 0.968 41 T CB 1.059 69.924 68.868 -0.004 0.000 1.135 41 T HN 0.622 nan 8.240 nan 0.000 0.562 42 E N 0.549 120.745 120.200 -0.006 0.000 2.031 42 E HA -0.136 4.353 4.350 0.232 0.000 0.193 42 E C 2.293 178.893 176.600 -0.001 0.000 0.994 42 E CA 1.610 58.008 56.400 -0.005 0.000 0.800 42 E CB -0.281 29.416 29.700 -0.005 0.000 0.752 42 E HN 0.802 nan 8.360 nan 0.000 0.447 43 S N -0.561 115.140 115.700 0.001 0.000 2.584 43 S HA -0.003 4.606 4.470 0.232 0.000 0.240 43 S C 1.627 176.230 174.600 0.006 0.000 0.975 43 S CA 0.767 58.969 58.200 0.004 0.000 0.949 43 S CB 0.002 63.205 63.200 0.005 0.000 0.761 43 S HN 0.474 nan 8.310 nan 0.000 0.536 44 G N 0.784 109.587 108.800 0.005 0.000 2.199 44 G HA2 -0.251 3.848 3.960 0.232 0.000 0.254 44 G HA3 -0.251 3.848 3.960 0.232 0.000 0.254 44 G C 0.060 174.968 174.900 0.013 0.000 0.982 44 G CA 0.029 45.134 45.100 0.009 0.000 0.632 44 G HN 0.619 nan 8.290 nan 0.000 0.529 45 I N 2.916 123.494 120.570 0.012 0.000 2.598 45 I HA 0.333 4.642 4.170 0.232 0.000 0.284 45 I C 0.418 176.541 176.117 0.009 0.000 1.140 45 I CA 0.130 61.441 61.300 0.018 0.000 1.420 45 I CB 0.431 38.443 38.000 0.018 0.000 1.387 45 I HN 0.364 nan 8.210 nan 0.000 0.553 46 D N 5.009 125.418 120.400 0.016 0.000 2.414 46 D HA 0.774 5.553 4.640 0.232 0.000 0.241 46 D C -0.366 175.943 176.300 0.015 0.000 1.008 46 D CA -0.711 53.277 54.000 -0.020 0.000 1.001 46 D CB 1.993 42.754 40.800 -0.066 0.000 1.277 46 D HN 0.571 nan 8.370 nan 0.000 0.538 47 G N -1.327 107.446 108.800 -0.045 0.000 2.690 47 G HA2 0.509 4.608 3.960 0.232 0.000 0.293 47 G HA3 0.509 4.608 3.960 0.232 0.000 0.293 47 G C -2.007 172.836 174.900 -0.094 0.000 1.399 47 G CA -1.108 44.026 45.100 0.056 0.000 0.890 47 G HN 0.325 nan 8.290 nan 0.000 0.485 48 W N -0.155 121.196 121.300 0.084 0.000 2.551 48 W HA 0.685 5.484 4.660 0.232 0.000 0.330 48 W C 0.472 177.047 176.519 0.094 0.000 1.063 48 W CA -0.137 57.251 57.345 0.070 0.000 1.222 48 W CB 2.584 32.067 29.460 0.039 0.000 1.349 48 W HN 0.785 nan 8.180 nan 0.000 0.536 49 G N 0.885 109.845 108.800 0.268 0.000 2.605 49 G HA2 0.646 4.745 3.960 0.232 0.000 0.296 49 G HA3 0.646 4.745 3.960 0.232 0.000 0.296 49 G C -1.885 173.127 174.900 0.186 0.000 1.304 49 G CA -0.688 44.521 45.100 0.180 0.000 0.941 49 G HN 0.369 nan 8.290 nan 0.000 0.475 50 E N -1.141 119.137 120.200 0.130 0.000 2.275 50 E HA 0.525 5.014 4.350 0.232 0.000 0.270 50 E C -0.733 175.929 176.600 0.104 0.000 0.882 50 E CA -0.791 55.674 56.400 0.109 0.000 0.758 50 E CB 1.862 31.596 29.700 0.056 0.000 1.195 50 E HN 0.811 nan 8.360 nan 0.000 0.419 51 C N 0.759 120.146 119.300 0.145 0.000 3.044 51 C HA 0.888 5.487 4.460 0.232 0.000 0.315 51 C C -0.706 174.357 174.990 0.122 0.000 1.320 51 C CA -0.735 58.363 59.018 0.133 0.000 1.582 51 C CB 0.731 28.578 27.740 0.179 0.000 2.039 51 C HN 0.434 nan 8.230 nan 0.000 0.466 52 V N 1.804 121.792 119.914 0.123 0.000 2.656 52 V HA 0.832 5.091 4.120 0.232 0.000 0.307 52 V C -0.974 175.224 176.094 0.174 0.000 1.051 52 V CA 0.419 62.798 62.300 0.131 0.000 0.893 52 V CB 1.677 33.564 31.823 0.107 0.000 0.999 52 V HN 1.099 nan 8.190 nan 0.000 0.426 53 D N 1.864 122.364 120.400 0.167 0.000 2.798 53 D HA 0.109 4.888 4.640 0.232 0.000 0.265 53 D C -1.423 175.012 176.300 0.225 0.000 1.223 53 D CA -0.611 53.514 54.000 0.209 0.000 0.743 53 D CB 1.127 42.059 40.800 0.219 0.000 1.276 53 D HN 0.398 nan 8.370 nan 0.000 0.421 54 W N 3.248 124.600 121.300 0.087 0.000 2.513 54 W HA 0.001 4.800 4.660 0.232 0.000 0.339 54 W C 0.886 177.405 176.519 0.001 0.000 1.257 54 W CA 0.519 57.906 57.345 0.069 0.000 1.280 54 W CB 0.064 29.576 29.460 0.086 0.000 1.214 54 W HN 0.404 nan 8.180 nan 0.000 0.567 55 L N 8.149 129.013 121.223 -0.599 0.000 2.044 55 L HA -0.121 4.358 4.340 0.232 0.000 0.205 55 L C -0.260 176.176 176.870 -0.722 0.000 1.075 55 L CA 0.901 55.313 54.840 -0.714 0.000 0.747 55 L CB -1.665 39.650 42.059 -1.240 0.000 0.903 55 L HN 0.319 nan 8.230 nan 0.000 0.435 56 P HA -0.186 nan 4.420 nan 0.000 0.216 56 P C 1.260 178.400 177.300 -0.268 0.000 1.150 56 P CA 1.789 64.593 63.100 -0.494 0.000 0.837 56 P CB 0.029 31.212 31.700 -0.861 0.000 0.786 57 A N -1.493 121.146 122.820 -0.303 0.000 2.021 57 A HA -0.056 4.403 4.320 0.232 0.000 0.216 57 A C 2.022 179.668 177.584 0.103 0.000 1.163 57 A CA 0.787 52.871 52.037 0.077 0.000 0.676 57 A CB -1.341 17.865 19.000 0.342 0.000 0.818 57 A HN 0.110 nan 8.150 nan 0.000 0.453 58 L N -0.954 120.287 121.223 0.029 0.000 2.044 58 L HA -0.052 4.427 4.340 0.232 0.000 0.205 58 L C 2.233 179.097 176.870 -0.010 0.000 1.075 58 L CA 2.448 57.278 54.840 -0.017 0.000 0.747 58 L CB -0.985 40.972 42.059 -0.170 0.000 0.903 58 L HN 0.548 nan 8.230 nan 0.000 0.435 59 H N -1.241 117.813 119.070 -0.027 0.000 2.319 59 H HA -0.179 4.516 4.556 0.232 0.000 0.297 59 H C 2.317 177.752 175.328 0.179 0.000 1.097 59 H CA 2.267 58.441 56.048 0.210 0.000 1.285 59 H CB -0.458 29.522 29.762 0.363 0.000 1.368 59 H HN 0.193 nan 8.280 nan 0.000 0.495 60 V N 0.063 120.052 119.914 0.125 0.000 2.515 60 V HA -0.136 4.123 4.120 0.232 0.000 0.250 60 V C 2.432 178.534 176.094 0.014 0.000 1.058 60 V CA 1.907 64.231 62.300 0.039 0.000 1.064 60 V CB -0.952 30.911 31.823 0.068 0.000 0.675 60 V HN 0.690 nan 8.190 nan 0.000 0.461 61 G N -0.973 107.845 108.800 0.030 0.000 2.459 61 G HA2 -0.277 3.822 3.960 0.232 0.000 0.217 61 G HA3 -0.277 3.822 3.960 0.232 0.000 0.217 61 G C 1.462 176.285 174.900 -0.127 0.000 1.183 61 G CA 1.194 46.276 45.100 -0.029 0.000 0.776 61 G HN 0.499 nan 8.290 nan 0.000 0.552 62 F N 1.587 121.468 119.950 -0.114 0.000 2.084 62 F HA -0.056 4.609 4.527 0.231 0.000 0.296 62 F C 3.315 179.087 175.800 -0.047 0.000 1.111 62 F CA 2.028 59.988 58.000 -0.066 0.000 1.224 62 F CB -0.731 38.260 39.000 -0.015 0.000 0.991 62 F HN 0.249 nan 8.300 nan 0.000 0.471 63 T N -2.019 112.581 114.554 0.077 0.000 2.821 63 T HA -0.138 4.351 4.350 0.232 0.000 0.267 63 T C 1.849 176.545 174.700 -0.007 0.000 1.046 63 T CA 1.075 63.167 62.100 -0.013 0.000 1.139 63 T CB -0.239 68.536 68.868 -0.154 0.000 0.871 63 T HN 0.107 nan 8.240 nan 0.000 0.454 64 K N 0.023 120.409 120.400 -0.024 0.000 2.356 64 K HA 0.269 4.728 4.320 0.232 0.000 0.195 64 K C 2.262 178.827 176.600 -0.059 0.000 1.037 64 K CA 0.194 56.458 56.287 -0.037 0.000 1.014 64 K CB 0.346 32.821 32.500 -0.042 0.000 0.815 64 K HN 0.351 nan 8.250 nan 0.000 0.507 65 R N -0.528 119.935 120.500 -0.062 0.000 2.977 65 R HA 0.249 4.728 4.340 0.232 0.000 0.161 65 R C 2.216 178.525 176.300 0.015 0.000 0.805 65 R CA 0.045 56.071 56.100 -0.124 0.000 1.044 65 R CB -0.000 30.133 30.300 -0.277 0.000 1.433 65 R HN -0.072 nan 8.270 nan 0.000 0.570 66 I N 1.374 121.969 120.570 0.042 0.000 2.179 66 I HA -0.258 4.051 4.170 0.232 0.000 0.242 66 I C 2.257 178.548 176.117 0.290 0.000 1.088 66 I CA 1.555 62.958 61.300 0.172 0.000 1.357 66 I CB -0.127 37.767 38.000 -0.176 0.000 1.051 66 I HN 0.124 nan 8.210 nan 0.000 0.409 67 I N 0.284 120.995 120.570 0.235 0.000 2.202 67 I HA -0.161 4.148 4.170 0.232 0.000 0.242 67 I C -0.485 175.718 176.117 0.143 0.000 1.091 67 I CA 1.294 62.716 61.300 0.204 0.000 1.368 67 I CB -1.487 36.618 38.000 0.175 0.000 1.058 67 I HN 0.161 nan 8.210 nan 0.000 0.410 68 P HA -0.204 nan 4.420 nan 0.000 0.219 68 P C 1.617 178.996 177.300 0.131 0.000 1.146 68 P CA 1.353 64.505 63.100 0.087 0.000 0.808 68 P CB -0.138 31.594 31.700 0.054 0.000 0.779 69 F N 0.214 120.213 119.950 0.082 0.000 2.146 69 F HA -0.097 4.570 4.527 0.232 0.000 0.298 69 F C 1.867 177.739 175.800 0.120 0.000 1.096 69 F CA 1.421 59.509 58.000 0.147 0.000 1.275 69 F CB -0.859 38.339 39.000 0.329 0.000 1.008 69 F HN -0.261 nan 8.300 nan 0.000 0.480 70 L N 0.170 121.384 121.223 -0.016 0.000 2.179 70 L HA -0.029 4.450 4.340 0.232 0.000 0.208 70 L C 0.758 177.543 176.870 -0.141 0.000 1.096 70 L CA 0.078 54.835 54.840 -0.139 0.000 0.779 70 L CB -0.523 41.597 42.059 0.101 0.000 0.922 70 L HN -0.012 nan 8.230 nan 0.000 0.443 71 L N 0.690 121.874 121.223 -0.066 0.000 2.559 71 L HA 0.054 4.533 4.340 0.232 0.000 0.274 71 L C 1.281 178.100 176.870 -0.085 0.000 1.205 71 L CA 0.738 55.547 54.840 -0.051 0.000 0.907 71 L CB -0.014 42.033 42.059 -0.020 0.000 1.153 71 L HN 0.394 nan 8.230 nan 0.000 0.490 72 G N 1.710 110.469 108.800 -0.069 0.000 2.157 72 G HA2 -0.207 3.892 3.960 0.232 0.000 0.248 72 G HA3 -0.207 3.892 3.960 0.232 0.000 0.248 72 G C 0.214 175.060 174.900 -0.089 0.000 0.979 72 G CA -0.392 44.668 45.100 -0.067 0.000 0.650 72 G HN 0.460 nan 8.290 nan 0.000 0.529 73 K N 0.250 120.579 120.400 -0.119 0.000 2.110 73 K HA 0.415 4.874 4.320 0.232 0.000 0.263 73 K C 0.473 177.029 176.600 -0.073 0.000 0.975 73 K CA -0.911 55.296 56.287 -0.134 0.000 0.895 73 K CB 0.899 33.253 32.500 -0.243 0.000 1.060 73 K HN 0.072 nan 8.250 nan 0.000 0.448 74 Q N 1.566 121.334 119.800 -0.054 0.000 2.436 74 Q HA -0.076 4.403 4.340 0.232 0.000 0.292 74 Q C 0.787 176.780 176.000 -0.011 0.000 1.229 74 Q CA 0.245 56.034 55.803 -0.024 0.000 1.008 74 Q CB -0.153 28.577 28.738 -0.013 0.000 1.220 74 Q HN 0.701 nan 8.270 nan 0.000 0.432 75 A N 2.931 125.749 122.820 -0.005 0.000 2.076 75 A HA -0.116 4.343 4.320 0.232 0.000 0.220 75 A C 1.686 179.284 177.584 0.024 0.000 1.160 75 A CA 1.587 53.630 52.037 0.010 0.000 0.653 75 A CB -0.113 18.893 19.000 0.010 0.000 0.801 75 A HN 0.696 nan 8.150 nan 0.000 0.455 76 G N -1.456 107.357 108.800 0.022 0.000 2.985 76 G HA2 0.200 4.299 3.960 0.232 0.000 0.209 76 G HA3 0.200 4.299 3.960 0.232 0.000 0.209 76 G C 0.645 175.567 174.900 0.036 0.000 1.165 76 G CA 0.583 45.701 45.100 0.031 0.000 0.776 76 G HN 0.386 nan 8.290 nan 0.000 0.541 77 S N 0.424 116.143 115.700 0.031 0.000 3.513 77 S HA 0.232 4.841 4.470 0.232 0.000 0.209 77 S C 1.567 176.195 174.600 0.046 0.000 1.446 77 S CA -0.585 57.636 58.200 0.035 0.000 1.150 77 S CB 0.620 63.837 63.200 0.028 0.000 1.266 77 S HN 0.471 nan 8.310 nan 0.000 0.502 78 R N 1.435 121.967 120.500 0.054 0.000 2.062 78 R HA -0.005 4.474 4.340 0.232 0.000 0.231 78 R C 1.731 178.064 176.300 0.055 0.000 1.136 78 R CA 1.222 57.359 56.100 0.062 0.000 0.948 78 R CB -0.278 30.068 30.300 0.077 0.000 0.845 78 R HN 0.457 nan 8.270 nan 0.000 0.430 79 L N -0.044 121.209 121.223 0.049 0.000 1.971 79 L HA -0.251 4.228 4.340 0.232 0.000 0.215 79 L C 2.716 179.602 176.870 0.026 0.000 1.072 79 L CA 1.867 56.728 54.840 0.036 0.000 0.758 79 L CB -0.845 41.234 42.059 0.033 0.000 0.889 79 L HN 0.330 nan 8.230 nan 0.000 0.433 80 S N 0.060 115.779 115.700 0.031 0.000 2.365 80 S HA -0.182 4.427 4.470 0.232 0.000 0.225 80 S C 1.996 176.622 174.600 0.044 0.000 1.039 80 S CA 1.462 59.681 58.200 0.031 0.000 1.033 80 S CB -0.276 62.948 63.200 0.039 0.000 0.887 80 S HN 0.298 nan 8.310 nan 0.000 0.447 81 L N 0.818 122.087 121.223 0.077 0.000 2.156 81 L HA -0.014 4.465 4.340 0.232 0.000 0.208 81 L C 2.471 179.381 176.870 0.066 0.000 1.095 81 L CA 0.671 55.600 54.840 0.148 0.000 0.770 81 L CB -0.432 41.725 42.059 0.164 0.000 0.914 81 L HN 0.231 nan 8.230 nan 0.000 0.439 82 V N -0.180 119.749 119.914 0.026 0.000 2.307 82 V HA -0.272 3.987 4.120 0.232 0.000 0.245 82 V C 2.643 178.687 176.094 -0.084 0.000 1.045 82 V CA 1.798 64.089 62.300 -0.016 0.000 1.024 82 V CB -0.613 31.216 31.823 0.010 0.000 0.651 82 V HN 0.434 nan 8.190 nan 0.000 0.449 83 R N 0.083 120.540 120.500 -0.071 0.000 2.096 83 R HA -0.214 4.265 4.340 0.232 0.000 0.240 83 R C 2.336 178.508 176.300 -0.214 0.000 1.139 83 R CA 2.428 58.464 56.100 -0.107 0.000 0.952 83 R CB -0.618 29.643 30.300 -0.065 0.000 0.854 83 R HN 0.563 nan 8.270 nan 0.000 0.436 84 T N 0.969 115.369 114.554 -0.258 0.000 2.674 84 T HA -0.127 4.362 4.350 0.232 0.000 0.265 84 T C 1.846 175.985 174.700 -0.936 0.000 1.039 84 T CA 1.732 63.528 62.100 -0.507 0.000 1.150 84 T CB -0.195 68.422 68.868 -0.417 0.000 0.864 84 T HN 0.215 nan 8.240 nan 0.000 0.427 85 I N 1.122 121.214 120.570 -0.797 0.000 2.264 85 I HA -0.241 4.068 4.170 0.232 0.000 0.248 85 I C 2.808 178.624 176.117 -0.500 0.000 1.111 85 I CA 1.324 62.151 61.300 -0.789 0.000 1.382 85 I CB -0.497 37.290 38.000 -0.355 0.000 1.060 85 I HN 0.311 nan 8.210 nan 0.000 0.418 86 Q N 0.855 120.461 119.800 -0.324 0.000 2.173 86 Q HA -0.280 4.199 4.340 0.232 0.000 0.208 86 Q C 2.155 178.040 176.000 -0.191 0.000 0.989 86 Q CA 1.804 57.496 55.803 -0.186 0.000 0.872 86 Q CB -0.163 28.491 28.738 -0.139 0.000 0.909 86 Q HN 0.513 nan 8.270 nan 0.000 0.420 87 K N -0.245 119.971 120.400 -0.307 0.000 2.001 87 K HA -0.183 4.276 4.320 0.232 0.000 0.214 87 K C 1.872 178.417 176.600 -0.091 0.000 1.050 87 K CA 1.686 57.833 56.287 -0.234 0.000 0.934 87 K CB -0.236 32.076 32.500 -0.313 0.000 0.718 87 K HN 0.349 nan 8.250 nan 0.000 0.443 88 W N -0.253 120.986 121.300 -0.102 0.000 2.436 88 W HA 0.005 4.804 4.660 0.231 0.000 0.284 88 W C 0.990 177.472 176.519 -0.063 0.000 1.225 88 W CA 0.552 57.842 57.345 -0.091 0.000 1.271 88 W CB -0.398 28.995 29.460 -0.111 0.000 1.114 88 W HN 0.214 nan 8.180 nan 0.000 0.559 89 H N -0.063 119.033 119.070 0.043 0.000 3.288 89 H HA 0.063 4.758 4.556 0.232 0.000 0.337 89 H C 0.925 176.214 175.328 -0.066 0.000 1.363 89 H CA -0.119 55.917 56.048 -0.020 0.000 1.641 89 H CB 0.313 30.038 29.762 -0.062 0.000 2.077 89 H HN 0.026 nan 8.280 nan 0.000 0.522 90 Q N 2.933 122.790 119.800 0.096 0.000 2.050 90 Q HA -0.116 4.363 4.340 0.232 0.000 0.202 90 Q C 1.395 177.485 176.000 0.150 0.000 0.980 90 Q CA 1.179 57.027 55.803 0.076 0.000 0.840 90 Q CB 0.299 29.052 28.738 0.025 0.000 0.898 90 Q HN 0.351 nan 8.270 nan 0.000 0.424 91 R N 0.169 120.825 120.500 0.259 0.000 2.119 91 R HA -0.172 4.307 4.340 0.232 0.000 0.246 91 R C 2.122 178.510 176.300 0.146 0.000 1.146 91 R CA 1.546 57.792 56.100 0.243 0.000 0.962 91 R CB -1.200 29.298 30.300 0.330 0.000 0.863 91 R HN 0.487 nan 8.270 nan 0.000 0.442 92 A N 0.595 123.430 122.820 0.024 0.000 1.929 92 A HA 0.054 4.513 4.320 0.232 0.000 0.216 92 A C 2.353 179.948 177.584 0.018 0.000 1.176 92 A CA 1.447 53.388 52.037 -0.160 0.000 0.628 92 A CB -0.462 18.037 19.000 -0.836 0.000 0.816 92 A HN 0.330 nan 8.150 nan 0.000 0.444 93 A N -0.760 122.061 122.820 0.002 0.000 1.940 93 A HA -0.117 4.342 4.320 0.232 0.000 0.219 93 A C 2.432 180.042 177.584 0.044 0.000 1.176 93 A CA 2.092 54.133 52.037 0.006 0.000 0.631 93 A CB -0.864 18.121 19.000 -0.024 0.000 0.814 93 A HN 0.459 nan 8.150 nan 0.000 0.446 94 S N -0.682 115.055 115.700 0.060 0.000 2.348 94 S HA -0.049 4.560 4.470 0.232 0.000 0.221 94 S C 2.282 176.909 174.600 0.044 0.000 1.033 94 S CA 1.474 59.702 58.200 0.047 0.000 1.010 94 S CB -0.475 62.757 63.200 0.052 0.000 0.891 94 S HN 0.818 nan 8.310 nan 0.000 0.442 95 A N 0.759 123.647 122.820 0.112 0.000 1.883 95 A HA -0.081 4.378 4.320 0.232 0.000 0.217 95 A C 2.313 179.974 177.584 0.128 0.000 1.186 95 A CA 1.967 54.090 52.037 0.143 0.000 0.624 95 A CB -1.098 18.060 19.000 0.264 0.000 0.822 95 A HN 0.423 nan 8.150 nan 0.000 0.444 96 V N 0.967 120.981 119.914 0.167 0.000 2.295 96 V HA -0.259 4.000 4.120 0.232 0.000 0.246 96 V C 3.035 179.174 176.094 0.076 0.000 1.049 96 V CA 2.423 64.808 62.300 0.142 0.000 1.024 96 V CB -1.020 30.899 31.823 0.161 0.000 0.648 96 V HN 0.851 nan 8.190 nan 0.000 0.447 97 S N -0.224 115.504 115.700 0.046 0.000 2.383 97 S HA -0.292 4.317 4.470 0.232 0.000 0.229 97 S C 1.982 176.569 174.600 -0.022 0.000 1.030 97 S CA 2.100 60.315 58.200 0.025 0.000 1.002 97 S CB -0.559 62.653 63.200 0.020 0.000 0.829 97 S HN 0.521 nan 8.310 nan 0.000 0.467 98 M N 1.472 121.005 119.600 -0.112 0.000 2.099 98 M HA 0.031 4.650 4.480 0.232 0.000 0.262 98 M C 2.797 179.080 176.300 -0.029 0.000 1.067 98 M CA 1.541 56.657 55.300 -0.307 0.000 1.124 98 M CB -0.712 31.636 32.600 -0.421 0.000 1.353 98 M HN 0.560 nan 8.290 nan 0.000 0.410 99 A N 0.623 123.472 122.820 0.048 0.000 1.858 99 A HA -0.140 4.319 4.320 0.232 0.000 0.216 99 A C 2.053 179.688 177.584 0.084 0.000 1.190 99 A CA 1.451 53.541 52.037 0.089 0.000 0.617 99 A CB -1.086 17.945 19.000 0.051 0.000 0.827 99 A HN 0.466 nan 8.150 nan 0.000 0.443 100 L N -0.510 120.756 121.223 0.071 0.000 2.127 100 L HA -0.174 4.305 4.340 0.232 0.000 0.211 100 L C 2.661 179.589 176.870 0.097 0.000 1.089 100 L CA 1.663 56.548 54.840 0.075 0.000 0.757 100 L CB -0.956 41.146 42.059 0.071 0.000 0.899 100 L HN 0.366 nan 8.230 nan 0.000 0.434 101 T N -1.194 113.432 114.554 0.120 0.000 2.812 101 T HA -0.194 4.295 4.350 0.232 0.000 0.264 101 T C 1.779 176.580 174.700 0.167 0.000 1.042 101 T CA 1.176 63.380 62.100 0.173 0.000 1.140 101 T CB -0.069 68.953 68.868 0.256 0.000 0.870 101 T HN 0.362 nan 8.240 nan 0.000 0.445 102 E N 0.645 120.974 120.200 0.217 0.000 2.085 102 E HA -0.142 4.347 4.350 0.232 0.000 0.194 102 E C 2.074 178.734 176.600 0.099 0.000 0.994 102 E CA 1.043 57.553 56.400 0.182 0.000 0.801 102 E CB -0.244 29.605 29.700 0.250 0.000 0.743 102 E HN 0.473 nan 8.360 nan 0.000 0.453 103 I N 0.805 121.428 120.570 0.089 0.000 2.142 103 I HA -0.301 4.008 4.170 0.232 0.000 0.240 103 I C 2.575 178.719 176.117 0.045 0.000 1.078 103 I CA 1.174 62.508 61.300 0.057 0.000 1.343 103 I CB -0.357 37.671 38.000 0.047 0.000 1.046 103 I HN 0.194 nan 8.210 nan 0.000 0.405 104 A N 0.663 123.515 122.820 0.054 0.000 1.873 104 A HA -0.271 4.188 4.320 0.232 0.000 0.218 104 A C 2.520 180.115 177.584 0.019 0.000 1.193 104 A CA 2.314 54.378 52.037 0.045 0.000 0.629 104 A CB -1.102 17.941 19.000 0.072 0.000 0.826 104 A HN 0.464 nan 8.150 nan 0.000 0.447 105 A N -0.532 122.288 122.820 0.000 0.000 1.877 105 A HA -0.180 4.279 4.320 0.232 0.000 0.216 105 A C 2.134 179.698 177.584 -0.034 0.000 1.186 105 A CA 1.941 53.948 52.037 -0.050 0.000 0.620 105 A CB -0.510 18.424 19.000 -0.110 0.000 0.822 105 A HN 0.551 nan 8.150 nan 0.000 0.443 106 K N -0.452 119.942 120.400 -0.010 0.000 2.009 106 K HA -0.136 4.323 4.320 0.232 0.000 0.210 106 K C 2.295 178.895 176.600 -0.000 0.000 1.049 106 K CA 1.339 57.626 56.287 -0.001 0.000 0.929 106 K CB -0.384 32.129 32.500 0.022 0.000 0.714 106 K HN 0.442 nan 8.250 nan 0.000 0.440 107 A N 1.080 123.904 122.820 0.007 0.000 1.978 107 A HA -0.110 4.349 4.320 0.232 0.000 0.220 107 A C 2.162 179.747 177.584 0.001 0.000 1.170 107 A CA 1.860 53.901 52.037 0.007 0.000 0.636 107 A CB -0.501 18.507 19.000 0.013 0.000 0.810 107 A HN 0.372 nan 8.150 nan 0.000 0.448 108 A N -1.420 121.397 122.820 -0.005 0.000 2.251 108 A HA 0.292 4.751 4.320 0.232 0.000 0.209 108 A C 0.802 178.374 177.584 -0.019 0.000 1.187 108 A CA 1.034 53.065 52.037 -0.010 0.000 0.823 108 A CB -0.340 18.653 19.000 -0.013 0.000 0.846 108 A HN 0.566 nan 8.150 nan 0.000 0.486 109 D N -1.408 118.979 120.400 -0.021 0.000 2.699 109 D HA -0.167 4.612 4.640 0.232 0.000 0.239 109 D C -0.116 176.158 176.300 -0.042 0.000 1.136 109 D CA 0.973 54.958 54.000 -0.027 0.000 0.668 109 D CB -1.896 38.893 40.800 -0.018 0.000 1.060 109 D HN 0.928 nan 8.370 nan 0.000 0.429 110 C N -1.427 117.836 119.300 -0.062 0.000 3.318 110 C HA 0.886 5.485 4.460 0.232 0.000 0.322 110 C C 0.587 175.495 174.990 -0.136 0.000 1.398 110 C CA -0.201 58.762 59.018 -0.090 0.000 1.339 110 C CB 1.327 29.015 27.740 -0.088 0.000 1.668 110 C HN 0.527 nan 8.230 nan 0.000 0.462 111 S N 0.595 116.181 115.700 -0.190 0.000 2.645 111 S HA 0.457 5.066 4.470 0.232 0.000 0.266 111 S C 0.861 175.205 174.600 -0.427 0.000 1.258 111 S CA -0.014 58.004 58.200 -0.303 0.000 0.990 111 S CB 0.970 63.970 63.200 -0.333 0.000 0.967 111 S HN 1.187 nan 8.310 nan 0.000 0.556 112 V N 0.462 119.983 119.914 -0.654 0.000 2.343 112 V HA -0.196 4.063 4.120 0.232 0.000 0.247 112 V C 2.673 178.112 176.094 -1.092 0.000 1.051 112 V CA 1.969 63.736 62.300 -0.889 0.000 1.036 112 V CB -1.184 30.042 31.823 -0.996 0.000 0.654 112 V HN 1.082 nan 8.190 nan 0.000 0.451 113 C N -0.180 118.576 119.300 -0.905 0.000 2.413 113 C HA -0.169 4.430 4.460 0.232 0.000 0.276 113 C C 2.694 177.559 174.990 -0.208 0.000 1.236 113 C CA 1.194 59.935 59.018 -0.462 0.000 1.735 113 C CB -0.987 26.568 27.740 -0.309 0.000 2.031 113 C HN 0.628 nan 8.230 nan 0.000 0.474 114 E N 0.234 120.296 120.200 -0.229 0.000 2.077 114 E HA -0.227 4.262 4.350 0.232 0.000 0.193 114 E C 1.994 178.548 176.600 -0.076 0.000 0.989 114 E CA 0.944 57.271 56.400 -0.122 0.000 0.800 114 E CB -0.343 29.282 29.700 -0.126 0.000 0.746 114 E HN 0.510 nan 8.360 nan 0.000 0.452 115 L N 0.404 121.536 121.223 -0.151 0.000 2.051 115 L HA -0.199 4.280 4.340 0.232 0.000 0.214 115 L C 1.555 178.516 176.870 0.151 0.000 1.076 115 L CA 1.536 56.340 54.840 -0.060 0.000 0.758 115 L CB -0.265 41.696 42.059 -0.164 0.000 0.890 115 L HN 0.271 nan 8.230 nan 0.000 0.433 116 W N -0.186 121.120 121.300 0.009 0.000 3.180 116 W HA 0.424 5.223 4.660 0.231 0.000 0.254 116 W C 1.634 178.167 176.519 0.024 0.000 1.318 116 W CA 0.505 57.872 57.345 0.037 0.000 1.608 116 W CB -0.956 28.544 29.460 0.068 0.000 1.124 116 W HN 0.425 nan 8.180 nan 0.000 0.694 117 G N -0.486 108.427 108.800 0.188 0.000 2.175 117 G HA2 0.167 4.266 3.960 0.232 0.000 0.182 117 G HA3 0.167 4.266 3.960 0.232 0.000 0.182 117 G C 0.578 175.486 174.900 0.014 0.000 1.003 117 G CA -0.229 44.923 45.100 0.087 0.000 0.666 117 G HN 0.826 nan 8.290 nan 0.000 0.506 118 G N -0.518 108.294 108.800 0.020 0.000 2.705 118 G HA2 0.329 4.428 3.960 0.232 0.000 0.686 118 G HA3 0.329 4.428 3.960 0.232 0.000 0.686 118 G C 0.005 174.878 174.900 -0.045 0.000 1.285 118 G CA 0.502 45.578 45.100 -0.038 0.000 0.800 118 G HN 1.707 nan 8.290 nan 0.000 0.611 119 R N 0.202 120.687 120.500 -0.026 0.000 2.583 119 R HA 0.633 5.112 4.340 0.232 0.000 0.268 119 R C 0.263 176.535 176.300 -0.047 0.000 1.101 119 R CA -0.467 55.657 56.100 0.039 0.000 1.180 119 R CB 0.678 31.038 30.300 0.100 0.000 1.128 119 R HN 0.543 nan 8.270 nan 0.000 0.568 120 Y N -0.699 119.654 120.300 0.088 0.000 2.503 120 Y HA 0.183 4.873 4.550 0.232 0.000 0.277 120 Y C 0.750 176.693 175.900 0.071 0.000 1.102 120 Y CA 0.541 58.684 58.100 0.071 0.000 1.261 120 Y CB 0.516 39.022 38.460 0.077 0.000 1.096 120 Y HN 0.599 nan 8.280 nan 0.000 0.546 121 R N -0.070 120.567 120.500 0.228 0.000 2.733 121 R HA 0.329 4.808 4.340 0.232 0.000 0.272 121 R C -0.835 175.537 176.300 0.119 0.000 1.029 121 R CA -0.464 55.731 56.100 0.158 0.000 0.888 121 R CB 0.898 31.303 30.300 0.174 0.000 1.251 121 R HN 0.140 nan 8.270 nan 0.000 0.464 122 E N -0.247 119.995 120.200 0.071 0.000 2.676 122 E HA 0.263 4.752 4.350 0.232 0.000 0.222 122 E C -0.854 175.724 176.600 -0.036 0.000 0.968 122 E CA -0.462 55.968 56.400 0.051 0.000 1.090 122 E CB 0.864 30.599 29.700 0.059 0.000 1.066 122 E HN 0.584 nan 8.360 nan 0.000 0.496 123 E N 1.151 121.296 120.200 -0.092 0.000 2.187 123 E HA 0.399 4.888 4.350 0.232 0.000 0.268 123 E C -0.970 175.567 176.600 -0.105 0.000 0.896 123 E CA -0.850 55.403 56.400 -0.244 0.000 0.766 123 E CB 1.775 31.274 29.700 -0.336 0.000 1.142 123 E HN 0.126 nan 8.360 nan 0.000 0.408 124 I N 4.403 124.916 120.570 -0.096 0.000 2.498 124 I HA 0.334 4.643 4.170 0.232 0.000 0.290 124 I C -2.361 173.744 176.117 -0.019 0.000 1.032 124 I CA -2.799 58.497 61.300 -0.006 0.000 1.073 124 I CB 1.508 39.543 38.000 0.059 0.000 1.251 124 I HN 0.303 nan 8.210 nan 0.000 0.426 125 P HA 0.327 nan 4.420 nan 0.000 0.277 125 P C -0.736 176.631 177.300 0.112 0.000 1.240 125 P CA -0.115 63.011 63.100 0.043 0.000 0.798 125 P CB 1.709 33.451 31.700 0.070 0.000 0.979 126 V N 0.263 120.252 119.914 0.126 0.000 3.040 126 V HA 0.726 4.985 4.120 0.232 0.000 0.312 126 V C -1.128 175.159 176.094 0.321 0.000 1.115 126 V CA -1.243 61.180 62.300 0.205 0.000 0.998 126 V CB 1.667 33.612 31.823 0.202 0.000 1.042 126 V HN 0.601 nan 8.190 nan 0.000 0.433 127 Y N 1.001 121.432 120.300 0.218 0.000 2.468 127 Y HA 0.940 5.630 4.550 0.233 0.000 0.342 127 Y C 0.114 175.978 175.900 -0.060 0.000 1.021 127 Y CA -0.991 57.172 58.100 0.104 0.000 1.079 127 Y CB 1.491 39.950 38.460 -0.002 0.000 1.226 127 Y HN 1.041 nan 8.280 nan 0.000 0.460 128 A N 2.475 125.119 122.820 -0.294 0.000 2.404 128 A HA 0.436 4.895 4.320 0.232 0.000 0.273 128 A C 0.046 177.348 177.584 -0.469 0.000 1.144 128 A CA -0.191 51.359 52.037 -0.812 0.000 0.806 128 A CB -0.164 18.056 19.000 -1.299 0.000 1.080 128 A HN 0.762 nan 8.150 nan 0.000 0.509 129 S N 2.650 118.033 115.700 -0.529 0.000 2.456 129 S HA 0.731 5.340 4.470 0.232 0.000 0.316 129 S C -0.846 173.503 174.600 -0.418 0.000 1.089 129 S CA -0.454 57.593 58.200 -0.256 0.000 1.101 129 S CB -0.144 62.954 63.200 -0.171 0.000 0.995 129 S HN 0.410 nan 8.310 nan 0.000 0.468 130 F N 2.400 122.300 119.950 -0.084 0.000 2.507 130 F HA 0.489 5.157 4.527 0.234 0.000 0.327 130 F C 0.590 176.322 175.800 -0.112 0.000 1.068 130 F CA -0.888 57.042 58.000 -0.117 0.000 0.965 130 F CB 1.501 40.445 39.000 -0.094 0.000 1.192 130 F HN 0.326 nan 8.300 nan 0.000 0.476 131 Q N 1.528 121.345 119.800 0.028 0.000 2.465 131 Q HA 0.239 4.718 4.340 0.232 0.000 0.237 131 Q C 0.264 176.314 176.000 0.084 0.000 1.051 131 Q CA -0.105 55.713 55.803 0.025 0.000 0.874 131 Q CB 1.356 30.122 28.738 0.046 0.000 1.207 131 Q HN 0.719 nan 8.270 nan 0.000 0.508 132 S N 1.148 116.837 115.700 -0.018 0.000 2.461 132 S HA 0.016 4.625 4.470 0.232 0.000 0.228 132 S C 0.264 174.860 174.600 -0.006 0.000 1.005 132 S CA 0.503 58.689 58.200 -0.023 0.000 0.942 132 S CB 0.016 63.163 63.200 -0.087 0.000 0.776 132 S HN 0.454 nan 8.310 nan 0.000 0.514 133 Y N 2.793 123.117 120.300 0.040 0.000 2.299 133 Y HA 0.526 5.208 4.550 0.220 0.000 0.326 133 Y C 0.890 176.962 175.900 0.286 0.000 1.164 133 Y CA -1.187 56.868 58.100 -0.074 0.000 1.234 133 Y CB 0.678 38.957 38.460 -0.301 0.000 1.219 133 Y HN 0.089 nan 8.280 nan 0.000 0.497 134 S N -0.207 115.765 115.700 0.453 0.000 2.651 134 S HA 0.379 4.988 4.470 0.232 0.000 0.279 134 S C -1.387 173.261 174.600 0.080 0.000 1.148 134 S CA -1.147 57.209 58.200 0.260 0.000 0.837 134 S CB 1.947 65.279 63.200 0.220 0.000 1.138 134 S HN 0.493 nan 8.310 nan 0.000 0.478 135 D N 1.201 121.424 120.400 -0.296 0.000 2.564 135 D HA 0.545 5.324 4.640 0.232 0.000 0.226 135 D C -0.638 175.630 176.300 -0.053 0.000 1.149 135 D CA 0.409 54.221 54.000 -0.315 0.000 0.994 135 D CB -0.142 40.253 40.800 -0.675 0.000 1.029 135 D HN 0.755 nan 8.370 nan 0.000 0.517 136 S N 2.203 117.961 115.700 0.097 0.000 2.578 136 S HA 0.323 4.932 4.470 0.232 0.000 0.285 136 S C -2.461 172.293 174.600 0.257 0.000 1.126 136 S CA -0.978 57.305 58.200 0.138 0.000 0.878 136 S CB 1.401 64.668 63.200 0.111 0.000 1.091 136 S HN -0.033 nan 8.310 nan 0.000 0.450 137 P HA -0.044 nan 4.420 nan 0.000 0.221 137 P C 0.525 177.897 177.300 0.119 0.000 1.145 137 P CA 1.081 64.288 63.100 0.178 0.000 0.795 137 P CB 0.061 31.817 31.700 0.093 0.000 0.775 138 Q N -1.141 118.714 119.800 0.092 0.000 2.212 138 Q HA 0.022 4.501 4.340 0.232 0.000 0.213 138 Q C 1.498 177.498 176.000 -0.001 0.000 0.874 138 Q CA -0.009 55.794 55.803 -0.001 0.000 0.965 138 Q CB -0.949 27.795 28.738 0.010 0.000 1.074 138 Q HN 0.615 nan 8.270 nan 0.000 0.473 139 W N 0.171 121.484 121.300 0.022 0.000 2.350 139 W HA -0.133 4.653 4.660 0.210 0.000 0.289 139 W C 1.027 177.528 176.519 -0.030 0.000 1.215 139 W CA 0.297 57.656 57.345 0.022 0.000 1.236 139 W CB -0.901 28.606 29.460 0.078 0.000 1.130 139 W HN 0.052 nan 8.180 nan 0.000 0.541 140 I N 2.477 122.532 120.570 -0.858 0.000 2.163 140 I HA -0.317 3.992 4.170 0.232 0.000 0.240 140 I C 3.060 179.005 176.117 -0.287 0.000 1.081 140 I CA 2.404 63.227 61.300 -0.795 0.000 1.353 140 I CB -0.701 36.779 38.000 -0.867 0.000 1.054 140 I HN 0.000 nan 8.210 nan 0.000 0.407 141 S N 1.250 116.821 115.700 -0.215 0.000 2.399 141 S HA -0.157 4.452 4.470 0.232 0.000 0.231 141 S C 2.093 176.661 174.600 -0.052 0.000 1.022 141 S CA 0.670 58.805 58.200 -0.108 0.000 0.983 141 S CB -0.455 62.695 63.200 -0.085 0.000 0.803 141 S HN 0.347 nan 8.310 nan 0.000 0.480 142 R N 1.293 121.782 120.500 -0.018 0.000 2.081 142 R HA -0.002 4.477 4.340 0.232 0.000 0.235 142 R C 2.791 179.112 176.300 0.034 0.000 1.131 142 R CA 1.375 57.496 56.100 0.035 0.000 0.960 142 R CB -1.297 29.060 30.300 0.094 0.000 0.856 142 R HN 0.612 nan 8.270 nan 0.000 0.436 143 S N 0.869 116.589 115.700 0.034 0.000 2.356 143 S HA -0.103 4.506 4.470 0.232 0.000 0.223 143 S C 2.195 176.753 174.600 -0.070 0.000 1.032 143 S CA 1.317 59.530 58.200 0.021 0.000 1.005 143 S CB -0.225 63.044 63.200 0.115 0.000 0.867 143 S HN 0.100 nan 8.310 nan 0.000 0.449 144 V N 1.748 121.628 119.914 -0.056 0.000 2.324 144 V HA -0.171 4.088 4.120 0.232 0.000 0.250 144 V C 2.719 178.764 176.094 -0.082 0.000 1.060 144 V CA 2.330 64.577 62.300 -0.089 0.000 1.042 144 V CB -0.987 30.792 31.823 -0.073 0.000 0.650 144 V HN 0.562 nan 8.190 nan 0.000 0.450 145 S N -0.173 115.501 115.700 -0.044 0.000 2.368 145 S HA -0.164 4.445 4.470 0.232 0.000 0.224 145 S C 1.908 176.510 174.600 0.003 0.000 1.029 145 S CA 1.145 59.337 58.200 -0.014 0.000 0.988 145 S CB -0.477 62.727 63.200 0.007 0.000 0.838 145 S HN 0.589 nan 8.310 nan 0.000 0.462 146 N N 1.397 120.102 118.700 0.007 0.000 2.061 146 N HA -0.094 4.785 4.740 0.232 0.000 0.193 146 N C 1.738 177.282 175.510 0.057 0.000 1.030 146 N CA 1.231 54.326 53.050 0.075 0.000 0.856 146 N CB -0.486 38.058 38.487 0.094 0.000 1.023 146 N HN 0.207 nan 8.380 nan 0.000 0.424 147 V N 1.334 121.112 119.914 -0.226 0.000 2.453 147 V HA -0.143 4.116 4.120 0.232 0.000 0.247 147 V C 2.027 178.092 176.094 -0.048 0.000 1.048 147 V CA 1.398 63.489 62.300 -0.349 0.000 1.049 147 V CB -0.390 31.111 31.823 -0.537 0.000 0.672 147 V HN 0.292 nan 8.190 nan 0.000 0.457 148 E N 0.298 120.475 120.200 -0.038 0.000 2.106 148 E HA -0.146 4.343 4.350 0.232 0.000 0.192 148 E C 2.319 178.951 176.600 0.054 0.000 0.984 148 E CA 1.169 57.571 56.400 0.004 0.000 0.806 148 E CB -0.320 29.377 29.700 -0.005 0.000 0.750 148 E HN 0.592 nan 8.360 nan 0.000 0.458 149 A N 0.994 123.858 122.820 0.073 0.000 1.972 149 A HA -0.217 4.242 4.320 0.232 0.000 0.219 149 A C 2.032 179.701 177.584 0.141 0.000 1.169 149 A CA 1.239 53.335 52.037 0.097 0.000 0.635 149 A CB -0.174 18.886 19.000 0.100 0.000 0.810 149 A HN 0.113 nan 8.150 nan 0.000 0.446 150 Q N -0.546 119.376 119.800 0.203 0.000 2.250 150 Q HA 0.148 4.627 4.340 0.232 0.000 0.200 150 Q C 2.065 178.249 176.000 0.306 0.000 0.941 150 Q CA 0.575 56.545 55.803 0.278 0.000 0.872 150 Q CB -0.324 28.569 28.738 0.258 0.000 0.965 150 Q HN 0.702 nan 8.270 nan 0.000 0.480 151 L N 0.660 122.005 121.223 0.203 0.000 2.191 151 L HA -0.144 4.335 4.340 0.232 0.000 0.212 151 L C 2.077 179.013 176.870 0.111 0.000 1.103 151 L CA 1.044 55.979 54.840 0.157 0.000 0.769 151 L CB -0.261 41.847 42.059 0.082 0.000 0.908 151 L HN 0.141 nan 8.230 nan 0.000 0.438 152 K N 0.320 120.776 120.400 0.094 0.000 2.439 152 K HA -0.104 4.355 4.320 0.232 0.000 0.197 152 K C 1.365 177.993 176.600 0.046 0.000 1.041 152 K CA 0.750 57.071 56.287 0.056 0.000 0.970 152 K CB 0.079 32.607 32.500 0.047 0.000 0.773 152 K HN 0.323 nan 8.250 nan 0.000 0.479 153 K N -0.285 120.163 120.400 0.080 0.000 2.387 153 K HA 0.084 4.543 4.320 0.232 0.000 0.198 153 K C 0.656 177.205 176.600 -0.084 0.000 1.022 153 K CA 0.383 56.675 56.287 0.009 0.000 1.128 153 K CB 0.830 33.357 32.500 0.044 0.000 0.853 153 K HN 0.233 nan 8.250 nan 0.000 0.523 154 G N 1.557 110.346 108.800 -0.017 0.000 2.143 154 G HA2 -0.274 3.825 3.960 0.232 0.000 0.248 154 G HA3 -0.274 3.825 3.960 0.232 0.000 0.248 154 G C -0.117 174.738 174.900 -0.074 0.000 0.991 154 G CA -0.427 44.641 45.100 -0.054 0.000 0.689 154 G HN 0.205 nan 8.290 nan 0.000 0.522 155 F N 0.801 120.739 119.950 -0.020 0.000 2.578 155 F HA 0.392 5.059 4.527 0.234 0.000 0.376 155 F C 1.535 177.341 175.800 0.010 0.000 1.085 155 F CA 0.734 58.730 58.000 -0.006 0.000 1.260 155 F CB 0.768 39.781 39.000 0.021 0.000 1.095 155 F HN 0.212 nan 8.300 nan 0.000 0.573 156 E N 1.343 121.677 120.200 0.223 0.000 2.562 156 E HA 0.131 4.620 4.350 0.232 0.000 0.214 156 E C -0.603 176.053 176.600 0.094 0.000 0.979 156 E CA 0.003 56.474 56.400 0.118 0.000 1.002 156 E CB 0.525 30.264 29.700 0.066 0.000 1.048 156 E HN 0.623 nan 8.360 nan 0.000 0.488 157 Q N 1.096 120.979 119.800 0.138 0.000 2.345 157 Q HA 0.546 5.025 4.340 0.232 0.000 0.275 157 Q C -0.759 175.289 176.000 0.080 0.000 1.063 157 Q CA -0.661 55.174 55.803 0.053 0.000 0.819 157 Q CB 2.832 31.597 28.738 0.046 0.000 1.356 157 Q HN 0.110 nan 8.270 nan 0.000 0.418 158 I N -2.109 118.452 120.570 -0.015 0.000 2.934 158 I HA 0.722 5.031 4.170 0.232 0.000 0.306 158 I C -1.388 174.700 176.117 -0.049 0.000 1.110 158 I CA -1.135 60.215 61.300 0.082 0.000 1.019 158 I CB 2.548 40.638 38.000 0.150 0.000 1.227 158 I HN 0.440 nan 8.210 nan 0.000 0.434 159 K N 3.947 124.408 120.400 0.101 0.000 2.345 159 K HA 0.744 5.203 4.320 0.232 0.000 0.255 159 K C -1.185 175.477 176.600 0.103 0.000 0.934 159 K CA -0.633 55.632 56.287 -0.037 0.000 0.801 159 K CB 2.125 34.654 32.500 0.047 0.000 1.137 159 K HN 0.705 nan 8.250 nan 0.000 0.424 160 V N -0.004 119.893 119.914 -0.028 0.000 3.074 160 V HA 0.657 4.916 4.120 0.232 0.000 0.314 160 V C -1.211 174.851 176.094 -0.054 0.000 1.117 160 V CA -1.157 61.137 62.300 -0.010 0.000 1.014 160 V CB 1.806 33.568 31.823 -0.103 0.000 1.057 160 V HN 0.555 nan 8.190 nan 0.000 0.438 161 K N 2.829 123.180 120.400 -0.082 0.000 2.156 161 K HA 0.706 5.165 4.320 0.232 0.000 0.271 161 K C -0.329 176.190 176.600 -0.135 0.000 0.995 161 K CA -0.218 55.973 56.287 -0.161 0.000 0.890 161 K CB 1.580 33.887 32.500 -0.322 0.000 1.073 161 K HN 0.946 nan 8.250 nan 0.000 0.454 162 I N -3.752 116.818 120.570 -0.000 0.000 3.294 162 I HA 0.732 5.041 4.170 0.232 0.000 0.311 162 I C 0.800 177.039 176.117 0.203 0.000 1.111 162 I CA -0.808 60.608 61.300 0.194 0.000 0.976 162 I CB 1.984 40.079 38.000 0.158 0.000 1.260 162 I HN 0.609 nan 8.210 nan 0.000 0.474 163 G N 0.610 109.583 108.800 0.288 0.000 2.199 163 G HA2 -0.222 3.877 3.960 0.232 0.000 0.254 163 G HA3 -0.222 3.877 3.960 0.232 0.000 0.254 163 G C 0.868 175.782 174.900 0.023 0.000 0.982 163 G CA 0.374 45.472 45.100 -0.002 0.000 0.632 163 G HN 1.335 nan 8.290 nan 0.000 0.529 164 G N -1.212 107.629 108.800 0.068 0.000 2.838 164 G HA2 0.440 4.539 3.960 0.232 0.000 0.210 164 G HA3 0.440 4.539 3.960 0.232 0.000 0.210 164 G C 0.567 175.247 174.900 -0.366 0.000 1.153 164 G CA 1.949 46.864 45.100 -0.308 0.000 0.778 164 G HN 1.033 nan 8.290 nan 0.000 0.539 165 T N -0.765 113.712 114.554 -0.129 0.000 2.696 165 T HA 0.478 4.967 4.350 0.232 0.000 0.291 165 T C 0.184 174.970 174.700 0.145 0.000 1.095 165 T CA 0.239 62.315 62.100 -0.041 0.000 1.026 165 T CB 1.085 69.901 68.868 -0.086 0.000 1.390 165 T HN 0.302 nan 8.240 nan 0.000 0.513 166 S N 0.840 116.625 115.700 0.141 0.000 2.566 166 S HA 0.122 4.731 4.470 0.232 0.000 0.280 166 S C 1.191 175.938 174.600 0.245 0.000 1.343 166 S CA -0.261 58.050 58.200 0.185 0.000 1.036 166 S CB -0.109 63.171 63.200 0.134 0.000 0.866 166 S HN 0.635 nan 8.310 nan 0.000 0.526 167 F N 2.651 122.652 119.950 0.086 0.000 2.063 167 F HA -0.188 4.234 4.527 -0.176 0.000 0.298 167 F C 2.472 178.219 175.800 -0.088 0.000 1.109 167 F CA 2.432 60.408 58.000 -0.039 0.000 1.212 167 F CB -0.422 38.458 39.000 -0.199 0.000 0.973 167 F HN 0.841 nan 8.300 nan 0.000 0.480 168 K N 0.426 120.778 120.400 -0.080 0.000 2.063 168 K HA -0.297 4.162 4.320 0.232 0.000 0.208 168 K C 2.181 178.707 176.600 -0.123 0.000 1.048 168 K CA 2.092 58.279 56.287 -0.166 0.000 0.928 168 K CB -0.520 31.980 32.500 0.001 0.000 0.713 168 K HN 0.583 nan 8.250 nan 0.000 0.442 169 E N 0.067 120.285 120.200 0.030 0.000 2.112 169 E HA -0.148 4.341 4.350 0.232 0.000 0.190 169 E C 1.476 178.220 176.600 0.240 0.000 0.979 169 E CA 1.072 57.561 56.400 0.148 0.000 0.814 169 E CB 0.111 29.957 29.700 0.244 0.000 0.762 169 E HN 0.301 nan 8.360 nan 0.000 0.460 170 D N 0.218 120.776 120.400 0.263 0.000 2.117 170 D HA -0.137 4.642 4.640 0.232 0.000 0.197 170 D C 2.059 178.529 176.300 0.282 0.000 0.987 170 D CA 0.861 55.121 54.000 0.433 0.000 0.829 170 D CB -0.069 41.112 40.800 0.635 0.000 0.961 170 D HN 0.108 nan 8.370 nan 0.000 0.460 171 V N 1.173 120.982 119.914 -0.175 0.000 2.295 171 V HA -0.239 4.020 4.120 0.232 0.000 0.246 171 V C 2.592 178.629 176.094 -0.095 0.000 1.049 171 V CA 1.435 63.526 62.300 -0.348 0.000 1.024 171 V CB -0.366 30.860 31.823 -0.995 0.000 0.648 171 V HN 0.147 nan 8.190 nan 0.000 0.447 172 R N -0.936 119.520 120.500 -0.074 0.000 2.113 172 R HA -0.258 4.221 4.340 0.232 0.000 0.244 172 R C 2.373 178.669 176.300 -0.006 0.000 1.142 172 R CA 2.300 58.378 56.100 -0.036 0.000 0.953 172 R CB -0.656 29.619 30.300 -0.042 0.000 0.860 172 R HN 0.735 nan 8.270 nan 0.000 0.438 173 H N -0.038 118.988 119.070 -0.073 0.000 2.293 173 H HA -0.110 4.579 4.556 0.222 0.000 0.300 173 H C 1.982 177.275 175.328 -0.058 0.000 1.082 173 H CA 1.483 57.461 56.048 -0.116 0.000 1.308 173 H CB 0.221 29.989 29.762 0.009 0.000 1.375 173 H HN 0.059 nan 8.280 nan 0.000 0.495 174 I N 1.752 122.249 120.570 -0.122 0.000 2.226 174 I HA -0.246 4.063 4.170 0.232 0.000 0.245 174 I C 2.108 178.107 176.117 -0.196 0.000 1.100 174 I CA 0.823 61.966 61.300 -0.261 0.000 1.374 174 I CB -1.350 36.619 38.000 -0.051 0.000 1.057 174 I HN 0.359 nan 8.210 nan 0.000 0.413 175 N N 1.433 120.133 118.700 -0.001 0.000 2.094 175 N HA -0.158 4.721 4.740 0.232 0.000 0.191 175 N C 1.927 177.489 175.510 0.086 0.000 1.023 175 N CA 1.822 54.941 53.050 0.114 0.000 0.857 175 N CB -0.281 38.298 38.487 0.155 0.000 1.013 175 N HN 0.390 nan 8.380 nan 0.000 0.426 176 A N 1.087 123.882 122.820 -0.043 0.000 1.933 176 A HA -0.052 4.407 4.320 0.232 0.000 0.218 176 A C 2.412 179.959 177.584 -0.061 0.000 1.175 176 A CA 0.887 52.876 52.037 -0.080 0.000 0.628 176 A CB -0.685 18.247 19.000 -0.113 0.000 0.814 176 A HN 0.234 nan 8.150 nan 0.000 0.444 177 L N -0.661 120.468 121.223 -0.156 0.000 2.046 177 L HA -0.238 4.241 4.340 0.232 0.000 0.208 177 L C 2.833 179.601 176.870 -0.169 0.000 1.077 177 L CA 1.254 55.971 54.840 -0.205 0.000 0.747 177 L CB -0.677 41.176 42.059 -0.344 0.000 0.896 177 L HN 0.398 nan 8.230 nan 0.000 0.432 178 Q N -0.390 119.303 119.800 -0.178 0.000 2.181 178 Q HA -0.230 4.249 4.340 0.232 0.000 0.205 178 Q C 2.035 177.982 176.000 -0.089 0.000 0.980 178 Q CA 1.615 57.313 55.803 -0.174 0.000 0.862 178 Q CB -0.494 28.116 28.738 -0.214 0.000 0.905 178 Q HN 0.617 nan 8.270 nan 0.000 0.429 179 H N -0.485 118.533 119.070 -0.087 0.000 2.546 179 H HA -0.032 4.661 4.556 0.228 0.000 0.277 179 H C 1.945 177.237 175.328 -0.060 0.000 1.004 179 H CA 1.643 57.659 56.048 -0.053 0.000 1.231 179 H CB 0.203 29.943 29.762 -0.038 0.000 1.382 179 H HN 0.441 nan 8.280 nan 0.000 0.580 180 T N -4.838 109.724 114.554 0.013 0.000 3.221 180 T HA 0.296 4.785 4.350 0.232 0.000 0.250 180 T C 2.271 176.942 174.700 -0.049 0.000 0.988 180 T CA 0.302 62.390 62.100 -0.019 0.000 1.163 180 T CB -0.561 68.284 68.868 -0.038 0.000 1.098 180 T HN 0.145 nan 8.240 nan 0.000 0.422 181 A N 1.996 124.766 122.820 -0.083 0.000 1.902 181 A HA 0.502 4.961 4.320 0.232 0.000 0.217 181 A C 1.834 179.369 177.584 -0.080 0.000 1.181 181 A CA 1.511 53.495 52.037 -0.087 0.000 0.623 181 A CB -1.588 17.336 19.000 -0.126 0.000 0.818 181 A HN 1.766 nan 8.150 nan 0.000 0.443 182 G N -1.642 107.098 108.800 -0.101 0.000 2.796 182 G HA2 -0.113 3.986 3.960 0.232 0.000 0.226 182 G HA3 -0.113 3.986 3.960 0.232 0.000 0.226 182 G C 0.686 175.527 174.900 -0.099 0.000 1.381 182 G CA 0.674 45.717 45.100 -0.096 0.000 0.867 182 G HN 1.571 nan 8.290 nan 0.000 0.552 183 S N -1.287 114.370 115.700 -0.072 0.000 2.593 183 S HA 0.185 4.794 4.470 0.232 0.000 0.217 183 S C 2.191 176.768 174.600 -0.037 0.000 0.966 183 S CA 1.368 59.535 58.200 -0.055 0.000 0.914 183 S CB -0.026 63.162 63.200 -0.020 0.000 0.776 183 S HN 2.090 nan 8.310 nan 0.000 0.523 184 S N 0.883 116.563 115.700 -0.034 0.000 2.562 184 S HA 0.301 4.910 4.470 0.232 0.000 0.221 184 S C 0.504 175.090 174.600 -0.023 0.000 0.975 184 S CA -0.355 57.833 58.200 -0.020 0.000 0.918 184 S CB -0.444 62.749 63.200 -0.012 0.000 0.772 184 S HN 0.408 nan 8.310 nan 0.000 0.531 185 I N 2.995 123.538 120.570 -0.045 0.000 2.336 185 I HA 0.317 4.626 4.170 0.232 0.000 0.292 185 I C -0.032 176.036 176.117 -0.082 0.000 0.991 185 I CA -0.306 60.966 61.300 -0.047 0.000 1.227 185 I CB 0.896 38.864 38.000 -0.054 0.000 1.366 185 I HN 0.020 nan 8.210 nan 0.000 0.466 186 T N 7.691 122.200 114.554 -0.075 0.000 2.814 186 T HA 0.356 4.845 4.350 0.232 0.000 0.297 186 T C 0.110 174.692 174.700 -0.197 0.000 0.956 186 T CA -0.153 61.873 62.100 -0.124 0.000 1.123 186 T CB 0.579 69.384 68.868 -0.104 0.000 0.902 186 T HN 0.442 nan 8.240 nan 0.000 0.528 187 M N 4.255 123.702 119.600 -0.255 0.000 2.243 187 M HA 0.531 5.150 4.480 0.232 0.000 0.324 187 M C -1.370 174.679 176.300 -0.419 0.000 1.031 187 M CA -0.710 54.402 55.300 -0.312 0.000 0.949 187 M CB 0.778 33.189 32.600 -0.316 0.000 1.615 187 M HN 0.509 nan 8.290 nan 0.000 0.430 188 I N 5.614 125.866 120.570 -0.530 0.000 2.336 188 I HA 0.342 4.651 4.170 0.232 0.000 0.292 188 I C -0.900 174.956 176.117 -0.435 0.000 0.991 188 I CA -0.394 60.477 61.300 -0.716 0.000 1.227 188 I CB 1.283 38.559 38.000 -1.207 0.000 1.366 188 I HN 0.568 nan 8.210 nan 0.000 0.466 189 L N 5.472 126.489 121.223 -0.343 0.000 2.282 189 L HA 0.455 4.934 4.340 0.232 0.000 0.288 189 L C -0.665 176.129 176.870 -0.127 0.000 1.033 189 L CA -0.490 54.212 54.840 -0.229 0.000 0.807 189 L CB 1.192 43.098 42.059 -0.256 0.000 1.209 189 L HN 0.522 nan 8.230 nan 0.000 0.423 190 D N 2.253 122.608 120.400 -0.076 0.000 2.381 190 D HA 0.456 5.235 4.640 0.232 0.000 0.235 190 D C 0.278 176.574 176.300 -0.008 0.000 1.068 190 D CA -0.377 53.632 54.000 0.014 0.000 0.832 190 D CB 2.283 43.117 40.800 0.056 0.000 1.101 190 D HN 0.567 nan 8.370 nan 0.000 0.515 191 A N 3.666 126.483 122.820 -0.006 0.000 2.220 191 A HA 0.134 4.593 4.320 0.232 0.000 0.211 191 A C 0.776 178.292 177.584 -0.113 0.000 1.176 191 A CA 0.003 51.963 52.037 -0.130 0.000 0.834 191 A CB -0.598 18.272 19.000 -0.217 0.000 0.868 191 A HN 0.787 nan 8.150 nan 0.000 0.488 192 N N 0.258 118.957 118.700 -0.002 0.000 2.705 192 N HA -0.237 4.642 4.740 0.232 0.000 0.255 192 N C -0.278 175.228 175.510 -0.006 0.000 1.008 192 N CA 0.820 53.880 53.050 0.016 0.000 0.742 192 N CB -1.421 37.063 38.487 -0.006 0.000 0.906 192 N HN 0.659 nan 8.380 nan 0.000 0.541 193 Q N -2.840 116.971 119.800 0.019 0.000 2.480 193 Q HA -0.318 4.161 4.340 0.232 0.000 0.265 193 Q C 0.958 176.932 176.000 -0.044 0.000 1.072 193 Q CA 0.919 56.736 55.803 0.023 0.000 1.018 193 Q CB -1.710 27.074 28.738 0.078 0.000 1.433 193 Q HN 0.597 nan 8.270 nan 0.000 0.513 194 S N -1.131 114.463 115.700 -0.176 0.000 2.436 194 S HA -0.012 4.597 4.470 0.232 0.000 0.228 194 S C 0.353 174.917 174.600 -0.061 0.000 1.014 194 S CA 0.478 58.555 58.200 -0.204 0.000 0.950 194 S CB 0.222 63.170 63.200 -0.420 0.000 0.784 194 S HN 0.401 nan 8.310 nan 0.000 0.504 195 Y N 2.137 122.470 120.300 0.056 0.000 2.519 195 Y HA 0.503 5.195 4.550 0.237 0.000 0.324 195 Y C 0.360 176.255 175.900 -0.008 0.000 1.214 195 Y CA -2.342 55.786 58.100 0.046 0.000 1.260 195 Y CB 0.362 38.870 38.460 0.080 0.000 1.311 195 Y HN 0.257 nan 8.280 nan 0.000 0.505 196 D N -0.815 119.690 120.400 0.175 0.000 2.494 196 D HA 0.490 5.269 4.640 0.232 0.000 0.259 196 D C 0.861 177.170 176.300 0.016 0.000 1.109 196 D CA -0.388 53.639 54.000 0.045 0.000 1.040 196 D CB 0.667 41.476 40.800 0.014 0.000 1.175 196 D HN 0.547 nan 8.370 nan 0.000 0.584 197 A N 0.349 123.145 122.820 -0.040 0.000 1.884 197 A HA -0.116 4.343 4.320 0.232 0.000 0.219 197 A C 2.168 179.747 177.584 -0.007 0.000 1.197 197 A CA 3.274 55.288 52.037 -0.039 0.000 0.637 197 A CB -1.521 17.436 19.000 -0.071 0.000 0.827 197 A HN 0.753 nan 8.150 nan 0.000 0.450 198 A N -0.513 122.284 122.820 -0.039 0.000 1.902 198 A HA 0.147 4.606 4.320 0.232 0.000 0.217 198 A C 2.532 180.069 177.584 -0.077 0.000 1.181 198 A CA 2.300 54.311 52.037 -0.044 0.000 0.623 198 A CB -1.066 17.891 19.000 -0.071 0.000 0.818 198 A HN 1.189 nan 8.150 nan 0.000 0.443 199 A N -0.210 122.534 122.820 -0.127 0.000 1.902 199 A HA 0.161 4.620 4.320 0.232 0.000 0.217 199 A C 2.484 179.780 177.584 -0.480 0.000 1.181 199 A CA 2.091 53.953 52.037 -0.293 0.000 0.623 199 A CB -0.957 17.924 19.000 -0.199 0.000 0.818 199 A HN 1.068 nan 8.150 nan 0.000 0.443 200 A N -1.641 121.007 122.820 -0.287 0.000 1.969 200 A HA 0.013 4.472 4.320 0.232 0.000 0.218 200 A C 1.980 179.607 177.584 0.071 0.000 1.169 200 A CA 1.378 53.360 52.037 -0.092 0.000 0.635 200 A CB -0.645 18.445 19.000 0.150 0.000 0.810 200 A HN 0.624 nan 8.150 nan 0.000 0.445 201 F N 0.842 120.735 119.950 -0.095 0.000 2.293 201 F HA -0.069 4.599 4.527 0.236 0.000 0.300 201 F C 1.946 177.631 175.800 -0.192 0.000 1.086 201 F CA 1.530 59.479 58.000 -0.085 0.000 1.375 201 F CB -0.103 38.841 39.000 -0.093 0.000 1.045 201 F HN 0.124 nan 8.300 nan 0.000 0.516 202 K N -0.922 119.270 120.400 -0.347 0.000 2.218 202 K HA -0.251 4.208 4.320 0.232 0.000 0.205 202 K C 1.594 177.815 176.600 -0.631 0.000 1.046 202 K CA 1.876 57.745 56.287 -0.696 0.000 0.933 202 K CB -0.515 31.210 32.500 -1.292 0.000 0.728 202 K HN 0.412 nan 8.250 nan 0.000 0.454 203 W N 0.995 122.005 121.300 -0.483 0.000 2.678 203 W HA -0.070 4.858 4.660 0.447 0.000 0.256 203 W C 2.067 178.018 176.519 -0.946 0.000 1.280 203 W CA 0.454 57.476 57.345 -0.538 0.000 1.345 203 W CB 0.105 29.101 29.460 -0.774 0.000 1.118 203 W HN 0.134 nan 8.180 nan 0.000 0.629 204 E N 1.518 121.303 120.200 -0.691 0.000 2.150 204 E HA -0.229 4.260 4.350 0.232 0.000 0.193 204 E C 2.180 178.522 176.600 -0.431 0.000 0.985 204 E CA 1.606 57.647 56.400 -0.599 0.000 0.814 204 E CB -0.237 28.906 29.700 -0.929 0.000 0.752 204 E HN 0.356 nan 8.360 nan 0.000 0.466 205 R N -0.865 119.351 120.500 -0.473 0.000 2.127 205 R HA -0.194 4.285 4.340 0.232 0.000 0.238 205 R C 1.595 177.513 176.300 -0.637 0.000 1.134 205 R CA 1.672 57.485 56.100 -0.479 0.000 0.975 205 R CB -0.739 29.273 30.300 -0.481 0.000 0.865 205 R HN 0.253 nan 8.270 nan 0.000 0.447 206 Y N 0.022 120.026 120.300 -0.494 0.000 2.206 206 Y HA -0.013 4.650 4.550 0.188 0.000 0.292 206 Y C 2.094 177.758 175.900 -0.393 0.000 1.123 206 Y CA 0.897 58.518 58.100 -0.798 0.000 1.142 206 Y CB -0.341 37.405 38.460 -1.190 0.000 1.006 206 Y HN -0.091 nan 8.280 nan 0.000 0.518 207 F N -0.317 119.634 119.950 0.002 0.000 2.192 207 F HA -0.223 4.462 4.527 0.264 0.000 0.301 207 F C 2.480 178.302 175.800 0.036 0.000 1.079 207 F CA 1.092 59.167 58.000 0.127 0.000 1.303 207 F CB -1.527 37.553 39.000 0.134 0.000 1.024 207 F HN -0.082 nan 8.300 nan 0.000 0.494 208 S N -0.846 114.917 115.700 0.104 0.000 2.469 208 S HA -0.110 4.499 4.470 0.232 0.000 0.238 208 S C 1.826 176.427 174.600 0.003 0.000 0.998 208 S CA 0.968 59.182 58.200 0.023 0.000 0.957 208 S CB 0.035 63.194 63.200 -0.069 0.000 0.764 208 S HN 0.344 nan 8.310 nan 0.000 0.514 209 E N -0.901 119.281 120.200 -0.031 0.000 2.378 209 E HA 0.102 4.591 4.350 0.232 0.000 0.200 209 E C -0.073 176.616 176.600 0.147 0.000 0.882 209 E CA 0.012 56.395 56.400 -0.028 0.000 1.061 209 E CB -0.260 29.323 29.700 -0.193 0.000 1.049 209 E HN 0.345 nan 8.360 nan 0.000 0.494 210 W N 2.852 124.238 121.300 0.144 0.000 2.314 210 W HA 0.009 4.804 4.660 0.226 0.000 0.339 210 W C 1.541 178.115 176.519 0.092 0.000 1.293 210 W CA 0.814 58.239 57.345 0.133 0.000 1.288 210 W CB -0.168 29.412 29.460 0.201 0.000 1.186 210 W HN 0.060 nan 8.180 nan 0.000 0.566 211 T N -1.555 113.170 114.554 0.284 0.000 3.054 211 T HA -0.058 4.431 4.350 0.232 0.000 0.255 211 T C 0.612 175.371 174.700 0.097 0.000 1.035 211 T CA 0.075 62.270 62.100 0.158 0.000 0.941 211 T CB -0.114 68.820 68.868 0.111 0.000 1.026 211 T HN 0.369 nan 8.240 nan 0.000 0.533 212 N N 1.233 119.978 118.700 0.074 0.000 2.338 212 N HA 0.159 5.038 4.740 0.232 0.000 0.251 212 N C -0.447 175.016 175.510 -0.079 0.000 1.199 212 N CA -0.554 52.482 53.050 -0.023 0.000 0.879 212 N CB 0.023 38.464 38.487 -0.076 0.000 1.159 212 N HN 0.287 nan 8.380 nan 0.000 0.514 213 I N 1.317 121.864 120.570 -0.039 0.000 2.322 213 I HA 0.256 4.565 4.170 0.232 0.000 0.292 213 I C 1.651 177.672 176.117 -0.161 0.000 1.060 213 I CA -0.264 60.959 61.300 -0.129 0.000 1.309 213 I CB 0.571 38.499 38.000 -0.119 0.000 1.415 213 I HN 0.171 nan 8.210 nan 0.000 0.492 214 G N 6.800 115.449 108.800 -0.252 0.000 2.394 214 G HA2 -0.043 4.056 3.960 0.232 0.000 0.214 214 G HA3 -0.043 4.056 3.960 0.232 0.000 0.214 214 G C 0.042 174.961 174.900 0.032 0.000 1.176 214 G CA 0.480 45.464 45.100 -0.194 0.000 0.786 214 G HN 0.725 nan 8.290 nan 0.000 0.533 215 W N -2.603 118.572 121.300 -0.209 0.000 2.926 215 W HA 0.638 5.437 4.660 0.232 0.000 0.361 215 W C -2.177 174.221 176.519 -0.200 0.000 1.195 215 W CA -1.651 55.574 57.345 -0.200 0.000 1.177 215 W CB 0.552 29.925 29.460 -0.145 0.000 1.453 215 W HN 0.107 nan 8.180 nan 0.000 0.571 216 L N 2.590 123.940 121.223 0.212 0.000 2.280 216 L HA 0.542 5.021 4.340 0.232 0.000 0.287 216 L C -0.325 176.754 176.870 0.348 0.000 1.023 216 L CA -0.622 54.313 54.840 0.159 0.000 0.819 216 L CB 1.206 43.351 42.059 0.143 0.000 1.212 216 L HN 0.583 nan 8.230 nan 0.000 0.420 217 E N 4.183 124.587 120.200 0.341 0.000 2.175 217 E HA 0.223 4.712 4.350 0.232 0.000 0.278 217 E C -0.574 176.198 176.600 0.286 0.000 0.969 217 E CA -0.331 56.307 56.400 0.397 0.000 0.796 217 E CB 0.643 30.623 29.700 0.466 0.000 1.104 217 E HN 0.676 nan 8.360 nan 0.000 0.395 218 E N 3.456 123.852 120.200 0.327 0.000 2.149 218 E HA -0.187 4.302 4.350 0.232 0.000 0.191 218 E C -1.778 174.965 176.600 0.239 0.000 1.384 218 E CA 0.111 56.718 56.400 0.346 0.000 0.698 218 E CB -0.494 29.397 29.700 0.318 0.000 1.086 218 E HN 0.572 nan 8.360 nan 0.000 0.338 219 P HA -0.128 nan 4.420 nan 0.000 0.218 219 P C 0.685 178.023 177.300 0.063 0.000 1.149 219 P CA 1.348 64.544 63.100 0.160 0.000 0.817 219 P CB 0.283 32.092 31.700 0.181 0.000 0.785 220 L N -1.551 119.625 121.223 -0.078 0.000 2.323 220 L HA 0.544 5.023 4.340 0.232 0.000 0.265 220 L C -2.636 174.216 176.870 -0.031 0.000 1.012 220 L CA -3.206 51.545 54.840 -0.149 0.000 0.820 220 L CB 1.371 43.151 42.059 -0.465 0.000 1.334 220 L HN -0.389 nan 8.230 nan 0.000 0.427 221 P HA 0.043 nan 4.420 nan 0.000 0.269 221 P C -0.284 177.040 177.300 0.040 0.000 1.217 221 P CA 0.148 63.292 63.100 0.074 0.000 0.783 221 P CB 0.328 32.063 31.700 0.058 0.000 0.898 222 F N -0.333 119.701 119.950 0.139 0.000 2.693 222 F HA 0.054 4.721 4.527 0.234 0.000 0.303 222 F C 1.621 177.453 175.800 0.054 0.000 1.097 222 F CA 0.526 58.586 58.000 0.099 0.000 1.330 222 F CB -0.203 38.773 39.000 -0.041 0.000 1.067 222 F HN 0.236 nan 8.300 nan 0.000 0.565 223 D N -0.164 120.332 120.400 0.161 0.000 2.218 223 D HA -0.101 4.678 4.640 0.232 0.000 0.204 223 D C 0.789 177.137 176.300 0.080 0.000 0.976 223 D CA 1.142 55.200 54.000 0.097 0.000 0.853 223 D CB 0.096 40.932 40.800 0.060 0.000 0.939 223 D HN 0.280 nan 8.370 nan 0.000 0.481 224 Q N 0.153 120.002 119.800 0.082 0.000 2.700 224 Q HA 0.192 4.671 4.340 0.232 0.000 0.249 224 Q C -1.951 174.109 176.000 0.100 0.000 1.033 224 Q CA -1.553 54.289 55.803 0.065 0.000 0.804 224 Q CB 1.886 30.643 28.738 0.032 0.000 1.164 224 Q HN 0.041 nan 8.270 nan 0.000 0.500 225 P HA -0.179 nan 4.420 nan 0.000 0.217 225 P C 1.296 178.673 177.300 0.127 0.000 1.148 225 P CA 1.119 64.308 63.100 0.148 0.000 0.828 225 P CB 0.534 32.295 31.700 0.102 0.000 0.783 226 Q N -0.366 119.479 119.800 0.076 0.000 2.181 226 Q HA -0.169 4.310 4.340 0.232 0.000 0.205 226 Q C 1.553 177.575 176.000 0.037 0.000 0.980 226 Q CA 1.332 57.166 55.803 0.052 0.000 0.862 226 Q CB -0.921 27.836 28.738 0.030 0.000 0.905 226 Q HN 0.399 nan 8.270 nan 0.000 0.429 227 D N -0.894 119.518 120.400 0.020 0.000 2.224 227 D HA -0.118 4.661 4.640 0.232 0.000 0.205 227 D C 1.715 177.959 176.300 -0.095 0.000 0.965 227 D CA 0.615 54.588 54.000 -0.046 0.000 0.852 227 D CB -0.166 40.583 40.800 -0.085 0.000 0.947 227 D HN 0.308 nan 8.370 nan 0.000 0.494 228 Y N 1.655 121.918 120.300 -0.061 0.000 2.145 228 Y HA -0.190 4.501 4.550 0.235 0.000 0.286 228 Y C 2.593 178.486 175.900 -0.012 0.000 1.145 228 Y CA 1.460 59.524 58.100 -0.060 0.000 1.148 228 Y CB -0.382 38.023 38.460 -0.092 0.000 0.981 228 Y HN -0.068 nan 8.280 nan 0.000 0.507 229 A N -0.098 122.808 122.820 0.145 0.000 1.972 229 A HA -0.245 4.214 4.320 0.232 0.000 0.219 229 A C 2.323 179.942 177.584 0.058 0.000 1.169 229 A CA 1.880 53.974 52.037 0.095 0.000 0.635 229 A CB -0.810 18.234 19.000 0.073 0.000 0.810 229 A HN 0.603 nan 8.150 nan 0.000 0.446 230 M N -0.989 118.628 119.600 0.029 0.000 2.123 230 M HA -0.054 4.565 4.480 0.232 0.000 0.263 230 M C 2.053 178.359 176.300 0.009 0.000 1.069 230 M CA 1.997 57.300 55.300 0.006 0.000 1.133 230 M CB -0.248 32.340 32.600 -0.019 0.000 1.356 230 M HN 0.340 nan 8.290 nan 0.000 0.415 231 L N 0.993 122.212 121.223 -0.007 0.000 2.046 231 L HA -0.142 4.337 4.340 0.232 0.000 0.208 231 L C 2.621 179.544 176.870 0.089 0.000 1.077 231 L CA 1.861 56.715 54.840 0.025 0.000 0.747 231 L CB -0.911 41.115 42.059 -0.056 0.000 0.896 231 L HN 0.374 nan 8.230 nan 0.000 0.432 232 R N -0.480 120.070 120.500 0.084 0.000 2.091 232 R HA -0.175 4.304 4.340 0.232 0.000 0.238 232 R C 2.245 178.609 176.300 0.106 0.000 1.136 232 R CA 1.751 57.918 56.100 0.112 0.000 0.959 232 R CB -0.354 30.016 30.300 0.116 0.000 0.856 232 R HN 0.687 nan 8.270 nan 0.000 0.437 233 S N -0.401 115.350 115.700 0.086 0.000 2.515 233 S HA -0.001 4.608 4.470 0.232 0.000 0.231 233 S C 1.563 176.223 174.600 0.100 0.000 0.987 233 S CA 0.323 58.570 58.200 0.078 0.000 0.936 233 S CB -0.006 63.227 63.200 0.053 0.000 0.766 233 S HN 0.371 nan 8.310 nan 0.000 0.528 234 R N -0.004 120.577 120.500 0.136 0.000 2.290 234 R HA 0.412 4.891 4.340 0.232 0.000 0.197 234 R C -0.033 176.463 176.300 0.327 0.000 0.913 234 R CA 0.076 56.306 56.100 0.217 0.000 1.040 234 R CB 0.084 30.500 30.300 0.193 0.000 0.992 234 R HN 0.391 nan 8.270 nan 0.000 0.500 235 L N -0.237 121.140 121.223 0.258 0.000 2.334 235 L HA 0.265 4.744 4.340 0.232 0.000 0.272 235 L C 1.018 178.010 176.870 0.204 0.000 1.020 235 L CA -0.311 54.691 54.840 0.270 0.000 0.812 235 L CB 2.050 44.287 42.059 0.296 0.000 1.264 235 L HN -0.101 nan 8.230 nan 0.000 0.439 236 S N 0.552 116.387 115.700 0.224 0.000 2.562 236 S HA 0.063 4.672 4.470 0.232 0.000 0.221 236 S C 0.131 174.781 174.600 0.083 0.000 0.975 236 S CA -0.048 58.248 58.200 0.160 0.000 0.918 236 S CB -0.056 63.264 63.200 0.201 0.000 0.772 236 S HN 0.450 nan 8.310 nan 0.000 0.531 237 V N -1.015 118.911 119.914 0.020 0.000 3.001 237 V HA 0.682 4.941 4.120 0.232 0.000 0.314 237 V C -3.027 173.058 176.094 -0.014 0.000 1.099 237 V CA -2.931 59.316 62.300 -0.089 0.000 0.989 237 V CB 1.292 32.870 31.823 -0.408 0.000 1.040 237 V HN -0.198 nan 8.190 nan 0.000 0.434 238 P HA 0.307 nan 4.420 nan 0.000 0.270 238 P C -0.747 176.592 177.300 0.064 0.000 1.223 238 P CA -0.051 63.066 63.100 0.028 0.000 0.785 238 P CB 0.851 32.551 31.700 0.001 0.000 0.923 239 V N 1.076 121.016 119.914 0.043 0.000 2.495 239 V HA 0.640 4.899 4.120 0.232 0.000 0.298 239 V C 0.255 176.334 176.094 -0.026 0.000 1.031 239 V CA -0.683 61.677 62.300 0.100 0.000 0.871 239 V CB 1.341 33.281 31.823 0.196 0.000 0.988 239 V HN 0.769 nan 8.190 nan 0.000 0.432 240 A N 3.235 126.022 122.820 -0.056 0.000 2.340 240 A HA 1.057 5.516 4.320 0.232 0.000 0.331 240 A C 0.201 177.802 177.584 0.029 0.000 1.140 240 A CA 0.108 52.002 52.037 -0.237 0.000 0.801 240 A CB 1.873 20.362 19.000 -0.851 0.000 1.234 240 A HN 1.413 nan 8.150 nan 0.000 0.469 241 G N -1.304 107.500 108.800 0.007 0.000 2.427 241 G HA2 0.593 4.692 3.960 0.232 0.000 0.306 241 G HA3 0.593 4.692 3.960 0.232 0.000 0.306 241 G C 0.274 175.165 174.900 -0.014 0.000 1.280 241 G CA 0.559 45.736 45.100 0.128 0.000 0.837 241 G HN 2.296 nan 8.290 nan 0.000 0.482 242 G N -0.651 108.019 108.800 -0.218 0.000 2.141 242 G HA2 -0.128 3.971 3.960 0.232 0.000 0.195 242 G HA3 -0.128 3.971 3.960 0.232 0.000 0.195 242 G C 0.828 175.591 174.900 -0.227 0.000 1.012 242 G CA 1.334 46.169 45.100 -0.441 0.000 0.696 242 G HN 1.392 nan 8.290 nan 0.000 0.508 243 E N -0.179 119.885 120.200 -0.226 0.000 2.204 243 E HA -0.139 4.350 4.350 0.232 0.000 0.195 243 E C 1.475 178.060 176.600 -0.025 0.000 0.990 243 E CA 1.263 57.550 56.400 -0.189 0.000 0.821 243 E CB -0.329 29.002 29.700 -0.614 0.000 0.750 243 E HN 0.614 nan 8.360 nan 0.000 0.477 244 N N 0.110 118.694 118.700 -0.193 0.000 2.322 244 N HA 0.086 4.965 4.740 0.232 0.000 0.194 244 N C -0.246 175.110 175.510 -0.257 0.000 1.126 244 N CA -0.238 52.667 53.050 -0.241 0.000 0.845 244 N CB 0.237 38.570 38.487 -0.257 0.000 0.976 244 N HN 0.085 nan 8.380 nan 0.000 0.475 245 M N 0.734 120.140 119.600 -0.323 0.000 2.228 245 M HA 0.071 4.690 4.480 0.232 0.000 0.351 245 M C 0.960 177.117 176.300 -0.237 0.000 1.233 245 M CA 0.534 55.556 55.300 -0.463 0.000 1.129 245 M CB 0.749 32.734 32.600 -1.024 0.000 1.604 245 M HN -0.015 nan 8.290 nan 0.000 0.457 246 K N 0.926 121.206 120.400 -0.201 0.000 2.426 246 K HA 0.281 4.740 4.320 0.232 0.000 0.193 246 K C 0.857 177.434 176.600 -0.038 0.000 1.028 246 K CA 0.163 56.401 56.287 -0.081 0.000 1.047 246 K CB 0.454 32.903 32.500 -0.085 0.000 0.821 246 K HN 0.958 nan 8.250 nan 0.000 0.513 247 G N -0.266 108.488 108.800 -0.076 0.000 2.327 247 G HA2 -0.009 4.090 3.960 0.232 0.000 0.291 247 G HA3 -0.009 4.090 3.960 0.232 0.000 0.291 247 G C -2.716 172.212 174.900 0.046 0.000 1.290 247 G CA -0.986 44.126 45.100 0.020 0.000 0.857 247 G HN -0.325 nan 8.290 nan 0.000 0.520 248 P HA -0.024 nan 4.420 nan 0.000 0.216 248 P C 2.140 179.495 177.300 0.092 0.000 1.150 248 P CA 2.482 65.678 63.100 0.160 0.000 0.837 248 P CB 0.037 31.792 31.700 0.093 0.000 0.786 249 A N -0.267 122.570 122.820 0.028 0.000 2.024 249 A HA -0.263 4.196 4.320 0.232 0.000 0.220 249 A C 2.135 179.692 177.584 -0.045 0.000 1.164 249 A CA 1.623 53.661 52.037 0.001 0.000 0.643 249 A CB -1.152 17.841 19.000 -0.013 0.000 0.806 249 A HN 0.282 nan 8.150 nan 0.000 0.451 250 Q N -2.286 117.439 119.800 -0.125 0.000 2.269 250 Q HA -0.024 4.455 4.340 0.232 0.000 0.201 250 Q C 1.508 177.334 176.000 -0.290 0.000 0.946 250 Q CA 0.978 56.642 55.803 -0.233 0.000 0.877 250 Q CB -0.136 28.398 28.738 -0.340 0.000 0.963 250 Q HN 0.875 nan 8.270 nan 0.000 0.472 251 Y N -0.293 119.921 120.300 -0.143 0.000 2.395 251 Y HA -0.146 4.543 4.550 0.231 0.000 0.293 251 Y C 2.245 178.020 175.900 -0.208 0.000 1.123 251 Y CA 0.267 58.251 58.100 -0.193 0.000 1.227 251 Y CB 0.218 38.559 38.460 -0.199 0.000 1.012 251 Y HN -0.096 nan 8.280 nan 0.000 0.552 252 V N 1.637 121.561 119.914 0.017 0.000 2.255 252 V HA -0.247 4.012 4.120 0.232 0.000 0.247 252 V C -0.404 175.649 176.094 -0.067 0.000 1.051 252 V CA 2.205 64.507 62.300 0.005 0.000 1.018 252 V CB -1.588 30.298 31.823 0.106 0.000 0.641 252 V HN 0.295 nan 8.190 nan 0.000 0.445 253 P HA -0.118 nan 4.420 nan 0.000 0.220 253 P C 1.803 179.069 177.300 -0.056 0.000 1.148 253 P CA 1.402 64.486 63.100 -0.027 0.000 0.803 253 P CB -0.028 31.662 31.700 -0.015 0.000 0.782 254 L N -1.212 119.960 121.223 -0.085 0.000 2.072 254 L HA -0.094 4.385 4.340 0.232 0.000 0.205 254 L C 2.802 179.579 176.870 -0.156 0.000 1.079 254 L CA 1.107 55.904 54.840 -0.073 0.000 0.752 254 L CB -1.027 41.008 42.059 -0.040 0.000 0.906 254 L HN -0.116 nan 8.230 nan 0.000 0.436 255 L N -0.812 120.197 121.223 -0.356 0.000 2.027 255 L HA -0.165 4.314 4.340 0.232 0.000 0.206 255 L C 2.738 179.347 176.870 -0.434 0.000 1.074 255 L CA 1.142 55.577 54.840 -0.675 0.000 0.745 255 L CB -0.673 40.409 42.059 -1.628 0.000 0.898 255 L HN 0.193 nan 8.230 nan 0.000 0.433 256 S N -0.532 115.025 115.700 -0.237 0.000 2.400 256 S HA -0.239 4.370 4.470 0.232 0.000 0.232 256 S C 1.786 176.426 174.600 0.065 0.000 1.025 256 S CA 1.325 59.595 58.200 0.117 0.000 0.993 256 S CB -0.230 63.057 63.200 0.145 0.000 0.808 256 S HN 0.486 nan 8.310 nan 0.000 0.478 257 Q N -0.180 119.626 119.800 0.010 0.000 2.360 257 Q HA 0.258 4.737 4.340 0.232 0.000 0.202 257 Q C -0.361 175.659 176.000 0.033 0.000 0.915 257 Q CA -0.178 55.643 55.803 0.031 0.000 0.943 257 Q CB 0.264 29.020 28.738 0.031 0.000 1.064 257 Q HN 0.349 nan 8.270 nan 0.000 0.511 258 R N -1.376 119.132 120.500 0.013 0.000 3.332 258 R HA -0.201 4.278 4.340 0.232 0.000 0.263 258 R C 0.332 176.655 176.300 0.039 0.000 1.053 258 R CA 0.280 56.394 56.100 0.024 0.000 0.705 258 R CB -2.949 27.380 30.300 0.048 0.000 1.166 258 R HN 0.340 nan 8.270 nan 0.000 0.427 259 C N -0.141 119.176 119.300 0.029 0.000 2.485 259 C HA 0.159 4.758 4.460 0.232 0.000 0.277 259 C C 1.109 176.153 174.990 0.090 0.000 1.376 259 C CA 0.415 59.485 59.018 0.086 0.000 1.759 259 C CB -0.236 27.537 27.740 0.055 0.000 1.970 259 C HN 0.395 nan 8.230 nan 0.000 0.509 260 L N 0.362 121.591 121.223 0.009 0.000 2.431 260 L HA 0.320 4.799 4.340 0.232 0.000 0.266 260 L C 0.035 176.863 176.870 -0.070 0.000 0.978 260 L CA -0.290 54.534 54.840 -0.027 0.000 0.822 260 L CB 1.752 43.763 42.059 -0.080 0.000 1.310 260 L HN 0.049 nan 8.230 nan 0.000 0.409 261 D N 2.340 122.688 120.400 -0.088 0.000 2.234 261 D HA 0.149 4.928 4.640 0.232 0.000 0.205 261 D C 0.167 176.314 176.300 -0.256 0.000 0.962 261 D CA 1.435 55.348 54.000 -0.145 0.000 0.855 261 D CB 0.961 41.680 40.800 -0.135 0.000 0.951 261 D HN 0.263 nan 8.370 nan 0.000 0.500 262 I N 1.308 121.689 120.570 -0.316 0.000 2.571 262 I HA 0.212 4.521 4.170 0.232 0.000 0.289 262 I C -0.175 175.723 176.117 -0.365 0.000 1.115 262 I CA -0.926 60.114 61.300 -0.434 0.000 1.045 262 I CB 2.526 40.089 38.000 -0.727 0.000 1.238 262 I HN -0.178 nan 8.210 nan 0.000 0.424 263 I N 2.547 122.900 120.570 -0.361 0.000 2.612 263 I HA 0.473 4.782 4.170 0.232 0.000 0.295 263 I C -0.424 175.528 176.117 -0.276 0.000 1.011 263 I CA -0.095 60.993 61.300 -0.354 0.000 1.326 263 I CB 0.936 38.541 38.000 -0.658 0.000 1.427 263 I HN 0.612 nan 8.210 nan 0.000 0.537 264 Q N 4.903 124.629 119.800 -0.124 0.000 3.075 264 Q HA 0.388 4.867 4.340 0.232 0.000 0.318 264 Q C -2.494 173.571 176.000 0.108 0.000 0.907 264 Q CA -1.865 53.951 55.803 0.022 0.000 0.882 264 Q CB 1.028 29.850 28.738 0.140 0.000 1.386 264 Q HN 0.539 nan 8.270 nan 0.000 0.408 265 P HA -0.015 nan 4.420 nan 0.000 0.272 265 P C -0.632 176.900 177.300 0.388 0.000 1.223 265 P CA 0.076 63.281 63.100 0.174 0.000 0.784 265 P CB 1.053 32.689 31.700 -0.106 0.000 0.923 266 D N 1.372 122.002 120.400 0.383 0.000 2.391 266 D HA 0.102 4.881 4.640 0.232 0.000 0.245 266 D C 1.328 177.767 176.300 0.231 0.000 1.069 266 D CA -0.758 53.404 54.000 0.271 0.000 0.831 266 D CB 1.849 42.641 40.800 -0.014 0.000 1.204 266 D HN -0.092 nan 8.370 nan 0.000 0.503 267 V N 4.380 124.279 119.914 -0.025 0.000 2.278 267 V HA -0.293 3.966 4.120 0.232 0.000 0.251 267 V C 2.383 178.440 176.094 -0.062 0.000 1.062 267 V CA 1.736 63.891 62.300 -0.241 0.000 1.038 267 V CB -0.475 31.031 31.823 -0.530 0.000 0.646 267 V HN 0.707 nan 8.190 nan 0.000 0.447 268 M N -1.444 118.089 119.600 -0.111 0.000 2.619 268 M HA -0.026 4.593 4.480 0.232 0.000 0.251 268 M C 1.753 178.104 176.300 0.085 0.000 1.106 268 M CA 1.229 56.499 55.300 -0.049 0.000 1.086 268 M CB -0.288 32.262 32.600 -0.082 0.000 1.465 268 M HN 0.535 nan 8.290 nan 0.000 0.506 269 H N -1.256 117.873 119.070 0.098 0.000 2.604 269 H HA 0.125 4.820 4.556 0.231 0.000 0.273 269 H C 0.919 176.289 175.328 0.069 0.000 0.971 269 H CA -0.374 55.720 56.048 0.077 0.000 1.249 269 H CB 0.646 30.447 29.762 0.064 0.000 1.449 269 H HN 0.183 nan 8.280 nan 0.000 0.512 270 V N -0.200 119.848 119.914 0.224 0.000 3.170 270 V HA 0.117 4.376 4.120 0.232 0.000 0.309 270 V C 0.635 176.801 176.094 0.120 0.000 1.071 270 V CA -1.005 61.395 62.300 0.168 0.000 1.063 270 V CB 1.113 33.073 31.823 0.228 0.000 1.123 270 V HN 0.243 nan 8.190 nan 0.000 0.464 271 N N 2.436 121.186 118.700 0.082 0.000 3.210 271 N HA 0.363 5.242 4.740 0.232 0.000 0.314 271 N C 0.571 176.112 175.510 0.052 0.000 1.291 271 N CA 1.156 54.235 53.050 0.049 0.000 1.202 271 N CB -0.134 38.363 38.487 0.016 0.000 1.475 271 N HN 1.349 nan 8.380 nan 0.000 0.554 272 G N 0.319 109.159 108.800 0.066 0.000 2.662 272 G HA2 -0.235 3.864 3.960 0.232 0.000 0.686 272 G HA3 -0.235 3.864 3.960 0.232 0.000 0.686 272 G C 0.604 175.551 174.900 0.077 0.000 1.271 272 G CA -0.626 44.504 45.100 0.050 0.000 0.816 272 G HN 0.224 nan 8.290 nan 0.000 0.608 273 I N 0.248 120.843 120.570 0.042 0.000 2.315 273 I HA 0.010 4.319 4.170 0.232 0.000 0.248 273 I C 2.176 178.347 176.117 0.090 0.000 1.117 273 I CA 2.452 63.794 61.300 0.071 0.000 1.404 273 I CB -0.228 37.799 38.000 0.046 0.000 1.071 273 I HN 0.579 nan 8.210 nan 0.000 0.419 274 D N 0.484 120.914 120.400 0.049 0.000 2.117 274 D HA -0.203 4.576 4.640 0.232 0.000 0.197 274 D C 1.978 178.282 176.300 0.008 0.000 0.987 274 D CA 1.361 55.353 54.000 -0.014 0.000 0.829 274 D CB -0.244 40.559 40.800 0.006 0.000 0.961 274 D HN 0.537 nan 8.370 nan 0.000 0.460 275 E N -0.091 120.141 120.200 0.053 0.000 2.106 275 E HA -0.143 4.346 4.350 0.232 0.000 0.192 275 E C 1.965 178.615 176.600 0.084 0.000 0.984 275 E CA 0.293 56.728 56.400 0.058 0.000 0.806 275 E CB -0.188 29.549 29.700 0.061 0.000 0.750 275 E HN 0.262 nan 8.360 nan 0.000 0.458 276 F N 2.012 121.953 119.950 -0.016 0.000 2.102 276 F HA -0.157 4.509 4.527 0.231 0.000 0.298 276 F C 2.257 178.025 175.800 -0.054 0.000 1.105 276 F CA 1.446 59.440 58.000 -0.010 0.000 1.239 276 F CB 0.074 39.079 39.000 0.009 0.000 0.991 276 F HN -0.192 nan 8.300 nan 0.000 0.474 277 R N 0.208 120.747 120.500 0.066 0.000 2.120 277 R HA -0.156 4.323 4.340 0.232 0.000 0.234 277 R C 1.736 177.936 176.300 -0.167 0.000 1.123 277 R CA 1.488 57.519 56.100 -0.115 0.000 0.975 277 R CB -0.619 29.532 30.300 -0.248 0.000 0.866 277 R HN 0.346 nan 8.270 nan 0.000 0.446 278 D N 0.388 120.723 120.400 -0.109 0.000 2.144 278 D HA -0.111 4.668 4.640 0.232 0.000 0.200 278 D C 1.975 178.214 176.300 -0.103 0.000 0.978 278 D CA 0.923 54.883 54.000 -0.066 0.000 0.833 278 D CB -0.363 40.431 40.800 -0.010 0.000 0.961 278 D HN 0.216 nan 8.370 nan 0.000 0.470 279 C N 0.800 120.000 119.300 -0.167 0.000 2.398 279 C HA -0.132 4.467 4.460 0.232 0.000 0.276 279 C C 2.921 177.690 174.990 -0.368 0.000 1.222 279 C CA 0.342 59.197 59.018 -0.270 0.000 1.746 279 C CB -1.192 26.338 27.740 -0.350 0.000 2.039 279 C HN 0.365 nan 8.230 nan 0.000 0.470 280 L N 0.156 121.129 121.223 -0.416 0.000 2.017 280 L HA -0.202 4.277 4.340 0.232 0.000 0.208 280 L C 2.917 179.623 176.870 -0.273 0.000 1.073 280 L CA 1.433 56.063 54.840 -0.349 0.000 0.745 280 L CB -0.931 40.946 42.059 -0.304 0.000 0.894 280 L HN 0.366 nan 8.230 nan 0.000 0.432 281 Q N -0.181 119.467 119.800 -0.253 0.000 2.119 281 Q HA -0.176 4.303 4.340 0.232 0.000 0.201 281 Q C 2.249 178.018 176.000 -0.384 0.000 0.972 281 Q CA 1.276 56.860 55.803 -0.364 0.000 0.847 281 Q CB -0.478 28.106 28.738 -0.257 0.000 0.903 281 Q HN 0.366 nan 8.270 nan 0.000 0.433 282 L N 0.701 121.856 121.223 -0.112 0.000 2.042 282 L HA -0.172 4.307 4.340 0.232 0.000 0.210 282 L C 2.098 179.032 176.870 0.107 0.000 1.076 282 L CA 2.129 57.032 54.840 0.105 0.000 0.749 282 L CB -0.712 41.405 42.059 0.095 0.000 0.893 282 L HN 0.141 nan 8.230 nan 0.000 0.432 283 A N -0.738 122.026 122.820 -0.094 0.000 1.877 283 A HA -0.180 4.279 4.320 0.232 0.000 0.216 283 A C 2.335 179.886 177.584 -0.054 0.000 1.186 283 A CA 1.424 53.398 52.037 -0.104 0.000 0.620 283 A CB -0.531 18.324 19.000 -0.242 0.000 0.822 283 A HN 0.398 nan 8.150 nan 0.000 0.443 284 R N -0.932 119.465 120.500 -0.171 0.000 2.112 284 R HA -0.198 4.281 4.340 0.232 0.000 0.242 284 R C 1.951 178.178 176.300 -0.121 0.000 1.137 284 R CA 2.022 58.001 56.100 -0.202 0.000 0.944 284 R CB -1.240 28.836 30.300 -0.373 0.000 0.857 284 R HN 0.695 nan 8.270 nan 0.000 0.435 285 Y N -0.642 119.668 120.300 0.016 0.000 2.333 285 Y HA -0.107 4.582 4.550 0.232 0.000 0.290 285 Y C 2.167 178.010 175.900 -0.095 0.000 1.144 285 Y CA 0.412 58.486 58.100 -0.044 0.000 1.228 285 Y CB -0.756 37.652 38.460 -0.087 0.000 0.985 285 Y HN -0.015 nan 8.280 nan 0.000 0.542 286 F N -0.494 119.516 119.950 0.099 0.000 2.661 286 F HA 0.180 4.847 4.527 0.233 0.000 0.298 286 F C 1.988 177.803 175.800 0.025 0.000 1.137 286 F CA 1.019 59.046 58.000 0.046 0.000 1.454 286 F CB -0.255 38.750 39.000 0.008 0.000 1.103 286 F HN 0.148 nan 8.300 nan 0.000 0.577 287 G N 0.957 109.856 108.800 0.165 0.000 2.147 287 G HA2 -0.202 3.897 3.960 0.232 0.000 0.244 287 G HA3 -0.202 3.897 3.960 0.232 0.000 0.244 287 G C -0.021 174.924 174.900 0.075 0.000 1.005 287 G CA 0.236 45.406 45.100 0.116 0.000 0.713 287 G HN 0.578 nan 8.290 nan 0.000 0.515 288 V N -3.057 116.875 119.914 0.030 0.000 2.919 288 V HA 0.897 5.156 4.120 0.232 0.000 0.316 288 V C 0.598 176.593 176.094 -0.165 0.000 1.077 288 V CA -1.590 60.661 62.300 -0.082 0.000 0.977 288 V CB 1.553 33.307 31.823 -0.116 0.000 1.039 288 V HN 0.368 nan 8.190 nan 0.000 0.441 289 R N 1.783 122.110 120.500 -0.289 0.000 2.649 289 R HA 0.785 5.264 4.340 0.232 0.000 0.270 289 R C -0.258 175.835 176.300 -0.346 0.000 1.105 289 R CA 0.063 55.933 56.100 -0.382 0.000 1.193 289 R CB 1.352 31.282 30.300 -0.617 0.000 1.120 289 R HN 1.130 nan 8.270 nan 0.000 0.561 290 A N 0.501 123.137 122.820 -0.306 0.000 2.402 290 A HA 0.365 4.824 4.320 0.232 0.000 0.291 290 A C -1.069 176.406 177.584 -0.182 0.000 1.051 290 A CA -0.450 51.419 52.037 -0.279 0.000 0.716 290 A CB 1.858 20.690 19.000 -0.281 0.000 1.223 290 A HN 0.469 nan 8.150 nan 0.000 0.425 291 S N 2.231 117.838 115.700 -0.154 0.000 2.718 291 S HA 0.609 5.218 4.470 0.232 0.000 0.294 291 S C 0.204 174.888 174.600 0.139 0.000 1.157 291 S CA 0.145 58.360 58.200 0.026 0.000 1.121 291 S CB 0.356 63.568 63.200 0.020 0.000 1.015 291 S HN 1.949 nan 8.310 nan 0.000 0.479 292 A N 4.574 127.510 122.820 0.195 0.000 2.531 292 A HA 0.242 4.701 4.320 0.232 0.000 0.236 292 A C 0.185 177.939 177.584 0.283 0.000 1.062 292 A CA 0.216 52.431 52.037 0.297 0.000 0.760 292 A CB 0.034 19.290 19.000 0.427 0.000 0.995 292 A HN 0.931 nan 8.150 nan 0.000 0.501 293 H N 0.949 120.138 119.070 0.197 0.000 2.463 293 H HA 0.570 5.264 4.556 0.230 0.000 0.332 293 H C -0.130 175.240 175.328 0.069 0.000 1.127 293 H CA 0.490 56.635 56.048 0.161 0.000 1.238 293 H CB 1.599 31.467 29.762 0.177 0.000 1.478 293 H HN 0.770 nan 8.280 nan 0.000 0.499 294 A N 5.197 127.928 122.820 -0.149 0.000 3.318 294 A HA -0.039 4.420 4.320 0.232 0.000 0.209 294 A C 0.094 177.559 177.584 -0.198 0.000 1.102 294 A CA -0.532 51.416 52.037 -0.148 0.000 1.128 294 A CB -0.936 17.944 19.000 -0.201 0.000 1.310 294 A HN 0.762 nan 8.150 nan 0.000 0.726 295 Y N 1.181 121.354 120.300 -0.211 0.000 2.081 295 Y HA -0.125 4.566 4.550 0.234 0.000 0.280 295 Y C 0.554 176.373 175.900 -0.135 0.000 1.163 295 Y CA 2.290 60.294 58.100 -0.160 0.000 1.135 295 Y CB 0.110 38.556 38.460 -0.024 0.000 0.970 295 Y HN 0.449 nan 8.280 nan 0.000 0.498 296 D N -0.317 119.869 120.400 -0.356 0.000 2.432 296 D HA 0.450 5.229 4.640 0.232 0.000 0.258 296 D C -0.070 176.070 176.300 -0.266 0.000 1.146 296 D CA 1.059 54.834 54.000 -0.375 0.000 1.015 296 D CB 1.238 41.935 40.800 -0.172 0.000 1.107 296 D HN 0.522 nan 8.370 nan 0.000 0.529 297 G N -0.801 107.861 108.800 -0.231 0.000 2.911 297 G HA2 0.041 4.140 3.960 0.232 0.000 0.686 297 G HA3 0.041 4.140 3.960 0.232 0.000 0.686 297 G C -0.031 174.713 174.900 -0.261 0.000 1.136 297 G CA 0.187 45.162 45.100 -0.208 0.000 0.764 297 G HN 0.445 nan 8.290 nan 0.000 0.626 298 S N 0.622 116.201 115.700 -0.201 0.000 3.770 298 S HA 0.186 4.795 4.470 0.232 0.000 0.238 298 S C 1.953 176.462 174.600 -0.152 0.000 1.143 298 S CA 1.326 59.401 58.200 -0.208 0.000 0.869 298 S CB -0.516 62.594 63.200 -0.150 0.000 1.057 298 S HN 1.698 nan 8.310 nan 0.000 0.507 299 L N 2.867 124.035 121.223 -0.090 0.000 2.072 299 L HA 0.195 4.674 4.340 0.232 0.000 0.205 299 L C 2.348 179.272 176.870 0.090 0.000 1.079 299 L CA 2.827 57.659 54.840 -0.013 0.000 0.752 299 L CB -0.926 41.164 42.059 0.051 0.000 0.906 299 L HN 0.565 nan 8.230 nan 0.000 0.436 300 S N -0.450 115.275 115.700 0.043 0.000 2.382 300 S HA -0.280 4.329 4.470 0.232 0.000 0.228 300 S C 2.248 176.817 174.600 -0.052 0.000 1.027 300 S CA 1.182 59.402 58.200 0.032 0.000 0.991 300 S CB -0.754 62.409 63.200 -0.061 0.000 0.823 300 S HN 0.584 nan 8.310 nan 0.000 0.469 301 R N 0.500 120.914 120.500 -0.143 0.000 2.091 301 R HA -0.059 4.420 4.340 0.232 0.000 0.238 301 R C 2.374 178.568 176.300 -0.177 0.000 1.136 301 R CA 1.499 57.480 56.100 -0.198 0.000 0.959 301 R CB -0.574 29.522 30.300 -0.339 0.000 0.856 301 R HN 0.471 nan 8.270 nan 0.000 0.437 302 L N 0.095 121.183 121.223 -0.226 0.000 2.042 302 L HA -0.173 4.306 4.340 0.232 0.000 0.210 302 L C 1.637 178.118 176.870 -0.647 0.000 1.076 302 L CA 1.770 56.335 54.840 -0.458 0.000 0.749 302 L CB -0.716 41.048 42.059 -0.492 0.000 0.893 302 L HN 0.202 nan 8.230 nan 0.000 0.432 303 Y N -0.253 119.892 120.300 -0.259 0.000 2.181 303 Y HA -0.165 4.523 4.550 0.231 0.000 0.288 303 Y C 2.570 178.489 175.900 0.031 0.000 1.146 303 Y CA 1.561 59.660 58.100 -0.002 0.000 1.164 303 Y CB -0.950 37.551 38.460 0.068 0.000 0.982 303 Y HN 0.313 nan 8.280 nan 0.000 0.515 304 A N 0.175 122.991 122.820 -0.006 0.000 1.892 304 A HA -0.208 4.251 4.320 0.232 0.000 0.218 304 A C 2.263 179.943 177.584 0.160 0.000 1.188 304 A CA 1.851 53.893 52.037 0.009 0.000 0.631 304 A CB -1.157 17.816 19.000 -0.045 0.000 0.822 304 A HN 0.482 nan 8.150 nan 0.000 0.447 305 L N -1.834 119.410 121.223 0.035 0.000 2.012 305 L HA -0.196 4.283 4.340 0.232 0.000 0.210 305 L C 2.565 179.550 176.870 0.191 0.000 1.073 305 L CA 1.355 56.227 54.840 0.053 0.000 0.748 305 L CB -0.677 41.329 42.059 -0.088 0.000 0.891 305 L HN 0.343 nan 8.230 nan 0.000 0.431 306 F N 0.398 120.452 119.950 0.173 0.000 2.065 306 F HA -0.268 4.398 4.527 0.232 0.000 0.298 306 F C 2.694 178.786 175.800 0.488 0.000 1.112 306 F CA 1.083 59.223 58.000 0.232 0.000 1.212 306 F CB -1.454 37.599 39.000 0.087 0.000 0.975 306 F HN 0.045 nan 8.300 nan 0.000 0.476 307 A N -0.747 122.548 122.820 0.792 0.000 1.940 307 A HA -0.286 4.173 4.320 0.232 0.000 0.219 307 A C 2.145 179.965 177.584 0.394 0.000 1.176 307 A CA 2.006 54.388 52.037 0.576 0.000 0.631 307 A CB -0.897 18.415 19.000 0.521 0.000 0.814 307 A HN 0.400 nan 8.150 nan 0.000 0.446 308 Q N -0.618 119.392 119.800 0.349 0.000 2.172 308 Q HA 0.099 4.578 4.340 0.232 0.000 0.200 308 Q C 1.999 178.152 176.000 0.255 0.000 0.964 308 Q CA 1.668 57.622 55.803 0.253 0.000 0.855 308 Q CB -0.491 28.379 28.738 0.220 0.000 0.918 308 Q HN 0.581 nan 8.270 nan 0.000 0.444 309 A N -1.195 121.808 122.820 0.305 0.000 2.014 309 A HA -0.096 4.363 4.320 0.232 0.000 0.218 309 A C 1.918 179.723 177.584 0.369 0.000 1.163 309 A CA 1.154 53.368 52.037 0.296 0.000 0.652 309 A CB -0.505 18.664 19.000 0.281 0.000 0.808 309 A HN 0.519 nan 8.150 nan 0.000 0.449 310 C N -0.677 118.872 119.300 0.416 0.000 2.613 310 C HA 0.411 5.010 4.460 0.232 0.000 0.273 310 C C 0.614 175.897 174.990 0.488 0.000 1.304 310 C CA -0.619 58.687 59.018 0.479 0.000 1.702 310 C CB -2.015 26.010 27.740 0.476 0.000 1.792 310 C HN 0.525 nan 8.230 nan 0.000 0.588 311 L N 2.373 123.758 121.223 0.272 0.000 2.312 311 L HA 0.487 4.966 4.340 0.232 0.000 0.281 311 L C -2.403 174.246 176.870 -0.369 0.000 1.070 311 L CA -1.763 53.091 54.840 0.023 0.000 0.805 311 L CB 0.560 42.636 42.059 0.028 0.000 1.174 311 L HN -0.103 nan 8.230 nan 0.000 0.434 312 P HA 0.254 nan 4.420 nan 0.000 0.274 312 P C -2.689 174.396 177.300 -0.358 0.000 1.246 312 P CA -1.310 61.275 63.100 -0.858 0.000 0.795 312 P CB -0.345 31.041 31.700 -0.523 0.000 1.006 313 P HA -0.064 nan 4.420 nan 0.000 0.267 313 P C 0.579 177.843 177.300 -0.060 0.000 1.200 313 P CA 0.119 63.141 63.100 -0.129 0.000 0.772 313 P CB 0.281 31.788 31.700 -0.321 0.000 0.855 314 W N 1.993 123.289 121.300 -0.007 0.000 2.996 314 W HA 0.141 4.941 4.660 0.233 0.000 0.270 314 W C -0.337 176.180 176.519 -0.004 0.000 1.280 314 W CA 0.099 57.428 57.345 -0.027 0.000 1.549 314 W CB -0.749 28.694 29.460 -0.028 0.000 1.079 314 W HN 0.353 nan 8.180 nan 0.000 0.629 315 S N 0.752 115.961 115.700 -0.818 0.000 2.704 315 S HA 0.437 5.046 4.470 0.232 0.000 0.296 315 S C 0.107 174.444 174.600 -0.438 0.000 1.138 315 S CA -0.856 56.891 58.200 -0.755 0.000 0.875 315 S CB 2.313 64.660 63.200 -1.422 0.000 1.151 315 S HN 0.051 nan 8.310 nan 0.000 0.500 316 K N 0.182 120.405 120.400 -0.296 0.000 2.469 316 K HA 0.286 4.745 4.320 0.232 0.000 0.201 316 K C -0.223 176.276 176.600 -0.167 0.000 1.028 316 K CA 0.070 56.235 56.287 -0.203 0.000 1.170 316 K CB -0.229 32.194 32.500 -0.127 0.000 0.874 316 K HN 0.495 nan 8.250 nan 0.000 0.507 317 M N 2.036 121.513 119.600 -0.204 0.000 2.184 317 M HA 0.045 4.664 4.480 0.232 0.000 0.351 317 M C 1.371 177.680 176.300 0.015 0.000 1.395 317 M CA 0.093 55.330 55.300 -0.105 0.000 1.117 317 M CB 0.862 33.383 32.600 -0.130 0.000 1.708 317 M HN 0.079 nan 8.290 nan 0.000 0.468 318 K N 2.730 123.147 120.400 0.027 0.000 2.152 318 K HA -0.179 4.280 4.320 0.232 0.000 0.206 318 K C 0.502 177.196 176.600 0.156 0.000 1.048 318 K CA 2.180 58.522 56.287 0.091 0.000 0.933 318 K CB -0.090 32.429 32.500 0.031 0.000 0.721 318 K HN 0.765 nan 8.250 nan 0.000 0.447 319 N N -0.194 118.537 118.700 0.053 0.000 2.338 319 N HA 0.094 4.973 4.740 0.232 0.000 0.251 319 N C -1.226 174.238 175.510 -0.076 0.000 1.199 319 N CA -0.503 52.536 53.050 -0.017 0.000 0.879 319 N CB 0.988 39.473 38.487 -0.003 0.000 1.159 319 N HN 0.148 nan 8.380 nan 0.000 0.514 320 D N 0.418 120.763 120.400 -0.093 0.000 2.668 320 D HA 0.067 4.846 4.640 0.232 0.000 0.247 320 D C -0.429 175.762 176.300 -0.181 0.000 1.268 320 D CA -0.450 53.511 54.000 -0.066 0.000 0.842 320 D CB -0.112 40.727 40.800 0.065 0.000 1.399 320 D HN 0.474 nan 8.370 nan 0.000 0.530 321 H N 1.418 120.390 119.070 -0.164 0.000 3.480 321 H HA 0.314 5.009 4.556 0.232 0.000 0.257 321 H C -0.748 174.511 175.328 -0.115 0.000 1.196 321 H CA -0.402 55.325 56.048 -0.536 0.000 1.100 321 H CB 0.458 29.969 29.762 -0.419 0.000 1.683 321 H HN 0.155 nan 8.280 nan 0.000 0.702 322 I N 2.437 123.092 120.570 0.141 0.000 2.607 322 I HA 0.262 4.571 4.170 0.232 0.000 0.290 322 I C -0.975 175.328 176.117 0.310 0.000 1.129 322 I CA -0.615 60.865 61.300 0.299 0.000 1.042 322 I CB 2.570 40.656 38.000 0.143 0.000 1.242 322 I HN 0.074 nan 8.210 nan 0.000 0.421 323 E N 8.005 128.363 120.200 0.263 0.000 2.383 323 E HA 0.314 4.803 4.350 0.232 0.000 0.264 323 E C -2.317 174.397 176.600 0.191 0.000 1.050 323 E CA -1.090 55.402 56.400 0.154 0.000 0.896 323 E CB 0.064 29.771 29.700 0.012 0.000 0.982 323 E HN 0.357 nan 8.360 nan 0.000 0.424 324 P HA 0.258 nan 4.420 nan 0.000 0.278 324 P C -0.529 176.979 177.300 0.346 0.000 1.266 324 P CA -0.274 63.007 63.100 0.301 0.000 0.807 324 P CB 1.132 33.070 31.700 0.397 0.000 1.094 325 I N -0.258 120.474 120.570 0.271 0.000 2.740 325 I HA 0.265 4.574 4.170 0.232 0.000 0.303 325 I C 0.755 176.819 176.117 -0.090 0.000 1.044 325 I CA -1.107 60.300 61.300 0.179 0.000 1.064 325 I CB 2.124 40.226 38.000 0.170 0.000 1.249 325 I HN 0.414 nan 8.210 nan 0.000 0.433 326 E N 5.146 125.157 120.200 -0.315 0.000 2.366 326 E HA -0.034 4.455 4.350 0.232 0.000 0.266 326 E C -1.351 174.996 176.600 -0.423 0.000 1.015 326 E CA -0.197 55.702 56.400 -0.835 0.000 0.906 326 E CB 0.823 30.198 29.700 -0.541 0.000 0.979 326 E HN 0.409 nan 8.360 nan 0.000 0.443 327 W N 6.337 127.287 121.300 -0.583 0.000 2.363 327 W HA 0.143 4.941 4.660 0.230 0.000 0.314 327 W C -0.743 175.546 176.519 -0.384 0.000 0.994 327 W CA -0.959 56.187 57.345 -0.332 0.000 1.449 327 W CB 0.825 30.211 29.460 -0.123 0.000 1.248 327 W HN 0.603 nan 8.180 nan 0.000 0.409 328 D N 3.146 123.240 120.400 -0.511 0.000 2.472 328 D HA -0.012 4.767 4.640 0.232 0.000 0.248 328 D C 0.832 176.928 176.300 -0.339 0.000 1.174 328 D CA 0.498 54.257 54.000 -0.402 0.000 0.883 328 D CB 1.194 41.754 40.800 -0.401 0.000 1.149 328 D HN 0.206 nan 8.370 nan 0.000 0.488 329 V N 1.566 121.241 119.914 -0.397 0.000 3.319 329 V HA 0.285 4.544 4.120 0.232 0.000 0.317 329 V C 0.450 176.368 176.094 -0.293 0.000 1.411 329 V CA -0.544 61.556 62.300 -0.334 0.000 1.112 329 V CB -0.364 31.134 31.823 -0.542 0.000 1.031 329 V HN 0.359 nan 8.190 nan 0.000 0.448 330 M N 1.120 120.528 119.600 -0.320 0.000 2.247 330 M HA 0.362 4.981 4.480 0.232 0.000 0.326 330 M C 0.473 176.696 176.300 -0.130 0.000 1.134 330 M CA -0.352 54.753 55.300 -0.325 0.000 1.136 330 M CB 0.368 32.498 32.600 -0.783 0.000 1.454 330 M HN 0.488 nan 8.290 nan 0.000 0.467 331 E N 2.629 122.850 120.200 0.035 0.000 3.072 331 E HA -0.159 4.330 4.350 0.232 0.000 0.241 331 E C -0.933 175.714 176.600 0.078 0.000 0.962 331 E CA 0.622 57.090 56.400 0.114 0.000 0.955 331 E CB 0.050 29.895 29.700 0.243 0.000 0.899 331 E HN 0.550 nan 8.360 nan 0.000 0.547 332 N N 5.571 124.208 118.700 -0.106 0.000 2.697 332 N HA 0.141 5.020 4.740 0.232 0.000 0.271 332 N C -2.506 172.733 175.510 -0.451 0.000 1.149 332 N CA -1.442 51.456 53.050 -0.255 0.000 0.939 332 N CB 1.606 39.980 38.487 -0.188 0.000 1.534 332 N HN 0.151 nan 8.380 nan 0.000 0.556 333 P HA 0.077 nan 4.420 nan 0.000 0.231 333 P C 0.940 177.868 177.300 -0.619 0.000 1.168 333 P CA 0.479 63.097 63.100 -0.802 0.000 0.779 333 P CB -0.004 30.952 31.700 -1.241 0.000 0.844 334 F N 0.280 120.003 119.950 -0.378 0.000 2.546 334 F HA -0.033 4.633 4.527 0.231 0.000 0.298 334 F C 2.508 178.172 175.800 -0.226 0.000 1.120 334 F CA 0.691 58.526 58.000 -0.276 0.000 1.456 334 F CB -2.069 36.780 39.000 -0.252 0.000 1.088 334 F HN -0.017 nan 8.300 nan 0.000 0.572 335 T N -0.802 113.692 114.554 -0.099 0.000 2.849 335 T HA -0.173 4.316 4.350 0.232 0.000 0.270 335 T C 1.386 176.056 174.700 -0.050 0.000 1.066 335 T CA 1.723 63.754 62.100 -0.114 0.000 1.130 335 T CB -0.305 68.500 68.868 -0.105 0.000 0.864 335 T HN 0.169 nan 8.240 nan 0.000 0.481 336 D N 0.285 120.658 120.400 -0.045 0.000 2.340 336 D HA 0.192 4.971 4.640 0.232 0.000 0.217 336 D C 1.791 178.071 176.300 -0.034 0.000 1.081 336 D CA -0.041 53.943 54.000 -0.026 0.000 0.842 336 D CB 0.160 40.944 40.800 -0.026 0.000 0.934 336 D HN 0.417 nan 8.370 nan 0.000 0.511 337 L N 0.006 121.208 121.223 -0.035 0.000 2.187 337 L HA -0.075 4.404 4.340 0.232 0.000 0.213 337 L C 0.792 177.585 176.870 -0.129 0.000 1.100 337 L CA 0.858 55.650 54.840 -0.081 0.000 0.765 337 L CB 0.136 42.136 42.059 -0.098 0.000 0.904 337 L HN -0.159 nan 8.230 nan 0.000 0.437 338 V N -0.936 118.919 119.914 -0.097 0.000 2.588 338 V HA 0.202 4.461 4.120 0.232 0.000 0.304 338 V C -0.202 175.864 176.094 -0.048 0.000 1.042 338 V CA -0.509 61.732 62.300 -0.098 0.000 0.877 338 V CB 2.078 33.835 31.823 -0.110 0.000 0.996 338 V HN -0.060 nan 8.190 nan 0.000 0.425 339 S N 6.136 121.808 115.700 -0.046 0.000 2.955 339 S HA 0.594 5.203 4.470 0.232 0.000 0.294 339 S C -0.600 173.998 174.600 -0.003 0.000 1.198 339 S CA -0.156 58.031 58.200 -0.021 0.000 1.008 339 S CB -0.275 62.905 63.200 -0.033 0.000 1.279 339 S HN 0.482 nan 8.310 nan 0.000 0.508 340 L N 3.654 124.900 121.223 0.039 0.000 2.710 340 L HA 0.420 4.899 4.340 0.232 0.000 0.262 340 L C -1.611 175.340 176.870 0.136 0.000 0.940 340 L CA -0.045 54.829 54.840 0.057 0.000 0.944 340 L CB 1.495 43.592 42.059 0.064 0.000 1.348 340 L HN 0.336 nan 8.230 nan 0.000 0.425 341 Q N 4.850 124.635 119.800 -0.025 0.000 2.451 341 Q HA 0.669 5.148 4.340 0.232 0.000 0.281 341 Q C -2.651 173.100 176.000 -0.415 0.000 1.099 341 Q CA -1.712 53.974 55.803 -0.195 0.000 0.806 341 Q CB 2.245 30.930 28.738 -0.088 0.000 1.419 341 Q HN 0.428 nan 8.270 nan 0.000 0.427 342 P HA 0.155 nan 4.420 nan 0.000 0.274 342 P C -0.832 176.204 177.300 -0.440 0.000 1.237 342 P CA -0.240 62.493 63.100 -0.612 0.000 0.793 342 P CB 0.692 31.866 31.700 -0.876 0.000 0.977 343 S N -0.193 115.323 115.700 -0.306 0.000 2.502 343 S HA 0.390 4.999 4.470 0.232 0.000 0.304 343 S C -0.330 174.110 174.600 -0.267 0.000 1.097 343 S CA -0.989 57.051 58.200 -0.266 0.000 1.045 343 S CB 1.171 64.267 63.200 -0.173 0.000 1.019 343 S HN 0.379 nan 8.310 nan 0.000 0.481 344 K N 1.489 121.705 120.400 -0.307 0.000 3.078 344 K HA -0.221 4.238 4.320 0.232 0.000 0.261 344 K C 1.003 177.428 176.600 -0.292 0.000 0.947 344 K CA 0.607 56.736 56.287 -0.262 0.000 0.702 344 K CB -2.076 30.342 32.500 -0.136 0.000 1.318 344 K HN 1.663 nan 8.250 nan 0.000 0.473 345 G N -0.919 107.563 108.800 -0.529 0.000 2.143 345 G HA2 -0.298 3.801 3.960 0.232 0.000 0.249 345 G HA3 -0.298 3.801 3.960 0.232 0.000 0.249 345 G C -0.064 174.694 174.900 -0.237 0.000 0.981 345 G CA 0.524 45.385 45.100 -0.399 0.000 0.665 345 G HN 0.222 nan 8.290 nan 0.000 0.528 346 M N 0.219 119.666 119.600 -0.254 0.000 2.395 346 M HA 0.575 5.194 4.480 0.232 0.000 0.307 346 M C -0.209 175.966 176.300 -0.210 0.000 1.091 346 M CA -0.953 54.230 55.300 -0.194 0.000 0.919 346 M CB 2.036 34.536 32.600 -0.166 0.000 1.662 346 M HN -0.065 nan 8.290 nan 0.000 0.440 347 V N 3.200 122.986 119.914 -0.212 0.000 2.398 347 V HA 0.313 4.572 4.120 0.232 0.000 0.286 347 V C -0.004 176.002 176.094 -0.147 0.000 1.026 347 V CA -0.657 61.543 62.300 -0.167 0.000 0.868 347 V CB 1.103 32.829 31.823 -0.162 0.000 0.982 347 V HN 0.642 nan 8.190 nan 0.000 0.443 348 H N 5.009 124.028 119.070 -0.084 0.000 2.705 348 H HA 0.286 4.981 4.556 0.232 0.000 0.291 348 H C -0.197 175.128 175.328 -0.005 0.000 1.085 348 H CA -0.797 55.231 56.048 -0.034 0.000 1.357 348 H CB 1.317 31.052 29.762 -0.044 0.000 1.419 348 H HN 0.344 nan 8.280 nan 0.000 0.462 349 I N 6.657 127.279 120.570 0.088 0.000 2.683 349 I HA -0.025 4.284 4.170 0.232 0.000 0.286 349 I C -1.647 174.561 176.117 0.153 0.000 1.175 349 I CA -2.665 58.715 61.300 0.133 0.000 1.429 349 I CB -0.038 38.072 38.000 0.183 0.000 1.371 349 I HN 0.366 nan 8.210 nan 0.000 0.569 350 P HA 0.113 nan 4.420 nan 0.000 0.267 350 P C -0.070 177.296 177.300 0.109 0.000 1.205 350 P CA -0.127 63.054 63.100 0.134 0.000 0.765 350 P CB 0.577 32.358 31.700 0.135 0.000 0.828 351 K N 1.415 121.836 120.400 0.035 0.000 2.358 351 K HA 0.174 4.633 4.320 0.232 0.000 0.197 351 K C 1.292 177.858 176.600 -0.058 0.000 1.025 351 K CA -0.196 56.080 56.287 -0.019 0.000 1.104 351 K CB 0.478 32.975 32.500 -0.005 0.000 0.855 351 K HN 0.561 nan 8.250 nan 0.000 0.531 352 G N 1.626 110.400 108.800 -0.043 0.000 2.634 352 G HA2 0.034 4.133 3.960 0.232 0.000 0.255 352 G HA3 0.034 4.133 3.960 0.232 0.000 0.255 352 G C -0.172 174.674 174.900 -0.089 0.000 1.205 352 G CA -0.582 44.487 45.100 -0.052 0.000 0.884 352 G HN -0.032 nan 8.290 nan 0.000 0.549 353 K N 0.378 120.735 120.400 -0.072 0.000 2.414 353 K HA 0.316 4.775 4.320 0.232 0.000 0.272 353 K C 1.290 177.843 176.600 -0.079 0.000 0.993 353 K CA 0.665 56.904 56.287 -0.081 0.000 0.964 353 K CB 0.068 32.538 32.500 -0.050 0.000 0.925 353 K HN 1.172 nan 8.250 nan 0.000 0.487 354 G N 2.349 111.092 108.800 -0.096 0.000 2.611 354 G HA2 -0.352 3.747 3.960 0.232 0.000 0.301 354 G HA3 -0.352 3.747 3.960 0.232 0.000 0.301 354 G C 0.877 175.695 174.900 -0.137 0.000 1.233 354 G CA 0.417 45.469 45.100 -0.080 0.000 0.993 354 G HN 0.775 nan 8.290 nan 0.000 0.553 355 I N -0.233 120.313 120.570 -0.039 0.000 3.564 355 I HA 0.444 4.753 4.170 0.232 0.000 0.294 355 I C 1.761 177.928 176.117 0.084 0.000 1.289 355 I CA 1.154 62.475 61.300 0.034 0.000 1.325 355 I CB -0.475 37.563 38.000 0.063 0.000 1.039 355 I HN 2.248 nan 8.210 nan 0.000 0.474 356 G N 1.346 110.150 108.800 0.007 0.000 2.160 356 G HA2 -0.278 3.821 3.960 0.232 0.000 0.251 356 G HA3 -0.278 3.821 3.960 0.232 0.000 0.251 356 G C 0.182 175.091 174.900 0.016 0.000 1.008 356 G CA 0.585 45.690 45.100 0.009 0.000 0.724 356 G HN 0.730 nan 8.290 nan 0.000 0.514 357 T N -1.151 113.403 114.554 0.001 0.000 2.700 357 T HA 0.531 5.020 4.350 0.232 0.000 0.307 357 T C -1.667 172.999 174.700 -0.055 0.000 1.580 357 T CA 0.031 62.116 62.100 -0.026 0.000 0.992 357 T CB 1.381 70.232 68.868 -0.029 0.000 1.577 357 T HN 0.329 nan 8.240 nan 0.000 0.496 358 E N 1.296 121.443 120.200 -0.088 0.000 2.277 358 E HA 0.468 4.957 4.350 0.232 0.000 0.266 358 E C -0.547 175.915 176.600 -0.229 0.000 0.901 358 E CA -1.096 55.217 56.400 -0.145 0.000 0.782 358 E CB 1.619 31.253 29.700 -0.111 0.000 1.228 358 E HN 0.416 nan 8.360 nan 0.000 0.424 359 I N 2.508 122.836 120.570 -0.403 0.000 2.598 359 I HA -0.068 4.241 4.170 0.232 0.000 0.284 359 I C 0.674 176.580 176.117 -0.353 0.000 1.140 359 I CA -0.143 60.851 61.300 -0.510 0.000 1.420 359 I CB -0.770 36.597 38.000 -1.056 0.000 1.387 359 I HN 0.449 nan 8.210 nan 0.000 0.553 360 N N 7.592 126.145 118.700 -0.245 0.000 2.410 360 N HA -0.017 4.862 4.740 0.232 0.000 0.281 360 N C 0.935 176.349 175.510 -0.160 0.000 1.241 360 N CA -0.101 52.856 53.050 -0.156 0.000 0.998 360 N CB 0.532 38.965 38.487 -0.091 0.000 1.376 360 N HN 0.352 nan 8.380 nan 0.000 0.490 361 M N 1.577 121.079 119.600 -0.163 0.000 2.358 361 M HA -0.095 4.524 4.480 0.232 0.000 0.264 361 M C 1.431 177.703 176.300 -0.047 0.000 1.064 361 M CA 0.952 56.175 55.300 -0.128 0.000 1.093 361 M CB -0.498 32.047 32.600 -0.091 0.000 1.401 361 M HN 0.547 nan 8.290 nan 0.000 0.440 362 E N 0.485 120.668 120.200 -0.029 0.000 2.038 362 E HA -0.189 4.300 4.350 0.232 0.000 0.195 362 E C 2.059 178.682 176.600 0.039 0.000 1.000 362 E CA 1.219 57.618 56.400 -0.001 0.000 0.803 362 E CB -0.073 29.625 29.700 -0.003 0.000 0.750 362 E HN 0.442 nan 8.360 nan 0.000 0.448 363 I N 1.002 121.622 120.570 0.083 0.000 2.163 363 I HA -0.241 4.068 4.170 0.232 0.000 0.243 363 I C 2.568 178.857 176.117 0.287 0.000 1.085 363 I CA 1.016 62.468 61.300 0.253 0.000 1.347 363 I CB -1.095 37.035 38.000 0.217 0.000 1.044 363 I HN 0.011 nan 8.210 nan 0.000 0.408 364 V N 1.968 121.948 119.914 0.109 0.000 2.282 364 V HA -0.324 3.936 4.120 0.232 0.000 0.249 364 V C 2.096 178.280 176.094 0.150 0.000 1.057 364 V CA 2.641 64.988 62.300 0.077 0.000 1.032 364 V CB -1.130 30.610 31.823 -0.138 0.000 0.645 364 V HN 0.504 nan 8.190 nan 0.000 0.447 365 N N -0.547 118.211 118.700 0.097 0.000 2.250 365 N HA -0.104 4.775 4.740 0.232 0.000 0.181 365 N C 2.017 177.553 175.510 0.044 0.000 1.017 365 N CA 0.702 53.806 53.050 0.091 0.000 0.866 365 N CB -0.214 38.310 38.487 0.061 0.000 0.985 365 N HN 0.353 nan 8.380 nan 0.000 0.429 366 R N 0.213 120.697 120.500 -0.027 0.000 2.096 366 R HA -0.110 4.369 4.340 0.232 0.000 0.235 366 R C 0.618 176.701 176.300 -0.362 0.000 1.127 366 R CA 1.409 57.362 56.100 -0.244 0.000 0.968 366 R CB -0.037 30.009 30.300 -0.422 0.000 0.861 366 R HN 0.339 nan 8.270 nan 0.000 0.440 367 Y N 0.386 120.803 120.300 0.195 0.000 2.485 367 Y HA 0.243 4.933 4.550 0.232 0.000 0.260 367 Y C 0.106 176.197 175.900 0.318 0.000 1.173 367 Y CA -0.418 57.864 58.100 0.304 0.000 1.252 367 Y CB 0.151 38.896 38.460 0.474 0.000 1.123 367 Y HN -0.161 nan 8.280 nan 0.000 0.524 368 K N 1.222 121.800 120.400 0.297 0.000 2.510 368 K HA -0.208 4.251 4.320 0.232 0.000 0.272 368 K C -0.341 176.444 176.600 0.309 0.000 1.025 368 K CA 0.142 56.581 56.287 0.253 0.000 1.134 368 K CB 0.221 32.808 32.500 0.144 0.000 0.827 368 K HN 0.369 nan 8.250 nan 0.000 0.485 369 W N 5.581 126.939 121.300 0.097 0.000 2.266 369 W HA 0.045 4.844 4.660 0.232 0.000 0.317 369 W C 0.394 176.882 176.519 -0.051 0.000 1.310 369 W CA -0.684 56.689 57.345 0.046 0.000 1.207 369 W CB 0.403 29.864 29.460 0.001 0.000 1.199 369 W HN 0.645 nan 8.180 nan 0.000 0.544 370 D N 2.799 122.931 120.400 -0.447 0.000 2.352 370 D HA 0.133 4.912 4.640 0.232 0.000 0.232 370 D C 1.720 177.460 176.300 -0.933 0.000 1.055 370 D CA 0.638 54.312 54.000 -0.543 0.000 0.891 370 D CB -0.181 40.433 40.800 -0.309 0.000 0.897 370 D HN 0.739 nan 8.370 nan 0.000 0.529 371 G N -0.175 107.421 108.800 -2.006 0.000 2.225 371 G HA2 -0.298 3.801 3.960 0.232 0.000 0.254 371 G HA3 -0.298 3.801 3.960 0.232 0.000 0.254 371 G C 0.425 174.617 174.900 -1.179 0.000 0.988 371 G CA 0.435 44.325 45.100 -2.016 0.000 0.625 371 G HN 0.847 nan 8.290 nan 0.000 0.527 372 S N -0.115 115.145 115.700 -0.733 0.000 2.565 372 S HA 0.830 5.439 4.470 0.232 0.000 0.290 372 S C 0.119 174.764 174.600 0.075 0.000 1.150 372 S CA 0.260 58.332 58.200 -0.213 0.000 1.058 372 S CB 2.291 65.379 63.200 -0.187 0.000 1.032 372 S HN 1.817 nan 8.310 nan 0.000 0.510 373 A N 2.403 125.316 122.820 0.155 0.000 2.309 373 A HA 0.456 4.915 4.320 0.232 0.000 0.290 373 A C -0.256 177.439 177.584 0.186 0.000 1.206 373 A CA -0.670 51.512 52.037 0.241 0.000 0.850 373 A CB -0.303 18.916 19.000 0.365 0.000 1.118 373 A HN 0.878 nan 8.150 nan 0.000 0.523 374 Y N 2.703 123.007 120.300 0.007 0.000 2.812 374 Y HA 0.120 4.809 4.550 0.232 0.000 0.348 374 Y C 1.171 177.196 175.900 0.208 0.000 1.274 374 Y CA 1.768 59.922 58.100 0.090 0.000 1.489 374 Y CB 0.275 38.791 38.460 0.092 0.000 1.348 374 Y HN 1.111 nan 8.280 nan 0.000 0.646 375 E N 0.000 120.398 120.200 0.330 0.000 2.725 375 E HA 0.000 4.489 4.350 0.232 0.000 0.291 375 E CA 0.000 56.612 56.400 0.353 0.000 0.976 375 E CB 0.000 30.030 29.700 0.551 0.000 0.812 375 E HN 0.000 nan 8.360 nan 0.000 0.440