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 1p1j_1_A DATA FIRST_RESID 9 DATA SEQUENCE ITSVKVVTDK CTYKDNELLT KYSYENAVVT KTASGRFDVT PTVQDYVFKL DATA SEQUENCE DLKKPEKLGI MLIGLGGNNG STLVASVLAN KHNVEFQTKE GVKQPNYFGS DATA SEQUENCE MTQCSTLKLG IDAEGNDVYA PFNSLLPMVS PNDFVVSGWD INNADLYEAM DATA SEQUENCE QRSQVLEYDL QQRLKAKMSL VKPLPSIYYP DFIAANQDER ANNCINLDEK DATA SEQUENCE GNVTTRGKWT HLQRIRRDIQ NFKEENALDK VIVLWTANTE RYVEVSPGVN DATA SEQUENCE DTMENLLQSI KNDHEEIAPS TIFAAASILE GVPYINGSPQ NTFVPGLVQL DATA SEQUENCE AEHEGTFIAG DDLKSGQTKL KSVLAQFLVD AGIKPVSIAS YNHLGNNDGY DATA SEQUENCE NLSAPKQFRS KEISKSSVID DIIASNDILY NDKLGKKVDH CIVIKYMKPV DATA SEQUENCE GDSKVAMDEY YSELMLGGHN RISIHNVCED SLLATPLIID LLVMTEFCTR DATA SEQUENCE VSYKKVDPVK EDAGKFENFY PVLTFLSYWL KAPLTRPGFH PVNGLNKQRT DATA SEQUENCE ALENFLRLLI GLPSQNELRF EERLL 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.122 176.117 0.008 0.000 1.063 9 I CA 0.000 61.305 61.300 0.009 0.000 1.566 9 I CB 0.000 38.004 38.000 0.007 0.000 1.214 10 T N 2.193 116.753 114.554 0.010 0.000 2.882 10 T HA 0.862 5.213 4.350 0.002 0.000 0.287 10 T C 0.143 174.845 174.700 0.003 0.000 0.992 10 T CA -0.457 61.647 62.100 0.008 0.000 1.076 10 T CB 1.864 70.740 68.868 0.013 0.000 0.961 10 T HN 0.725 nan 8.240 nan 0.000 0.490 11 S N 0.900 116.599 115.700 -0.002 0.000 2.651 11 S HA 0.787 5.258 4.470 0.002 0.000 0.279 11 S C -1.164 173.429 174.600 -0.012 0.000 1.148 11 S CA -0.893 57.303 58.200 -0.007 0.000 0.837 11 S CB 1.499 64.694 63.200 -0.008 0.000 1.138 11 S HN 0.796 nan 8.310 nan 0.000 0.478 12 V N 1.109 121.014 119.914 -0.014 0.000 2.656 12 V HA 0.786 4.908 4.120 0.002 0.000 0.307 12 V C -0.926 175.163 176.094 -0.008 0.000 1.051 12 V CA -0.602 61.687 62.300 -0.018 0.000 0.893 12 V CB 1.865 33.668 31.823 -0.034 0.000 0.999 12 V HN 0.975 nan 8.190 nan 0.000 0.426 13 K N 3.358 123.752 120.400 -0.009 0.000 2.579 13 K HA 0.632 4.953 4.320 0.002 0.000 0.250 13 K C -1.436 175.167 176.600 0.006 0.000 0.952 13 K CA -0.303 55.983 56.287 -0.001 0.000 0.857 13 K CB 1.702 34.190 32.500 -0.020 0.000 1.123 13 K HN 0.431 nan 8.250 nan 0.000 0.433 14 V N 4.546 124.476 119.914 0.025 0.000 2.439 14 V HA 0.347 4.468 4.120 0.002 0.000 0.282 14 V C -0.168 175.949 176.094 0.038 0.000 1.039 14 V CA -1.053 61.260 62.300 0.022 0.000 0.913 14 V CB 1.657 33.491 31.823 0.017 0.000 0.983 14 V HN 0.488 nan 8.190 nan 0.000 0.460 15 V N 4.857 124.786 119.914 0.026 0.000 2.387 15 V HA 0.457 4.578 4.120 0.002 0.000 0.260 15 V C 0.393 176.509 176.094 0.038 0.000 1.054 15 V CA 0.461 62.780 62.300 0.031 0.000 0.967 15 V CB 0.619 32.454 31.823 0.020 0.000 1.036 15 V HN 1.038 nan 8.190 nan 0.000 0.481 16 T N 2.215 116.801 114.554 0.054 0.000 2.942 16 T HA 0.308 4.659 4.350 0.002 0.000 0.327 16 T C 0.059 174.797 174.700 0.064 0.000 1.360 16 T CA -0.317 61.816 62.100 0.054 0.000 1.055 16 T CB 1.725 70.625 68.868 0.053 0.000 1.261 16 T HN 0.777 nan 8.240 nan 0.000 0.485 17 D N 2.096 122.530 120.400 0.057 0.000 2.340 17 D HA 0.158 4.799 4.640 0.002 0.000 0.220 17 D C 1.208 177.546 176.300 0.062 0.000 1.039 17 D CA 0.175 54.209 54.000 0.058 0.000 0.866 17 D CB 0.214 41.043 40.800 0.048 0.000 0.913 17 D HN 0.504 nan 8.370 nan 0.000 0.523 18 K N -0.545 119.895 120.400 0.067 0.000 2.365 18 K HA 0.138 4.459 4.320 0.002 0.000 0.197 18 K C -0.134 176.504 176.600 0.064 0.000 1.042 18 K CA 0.203 56.536 56.287 0.077 0.000 0.987 18 K CB 0.271 32.827 32.500 0.094 0.000 0.779 18 K HN 0.184 nan 8.250 nan 0.000 0.484 19 C N 1.736 121.065 119.300 0.049 0.000 2.351 19 C HA 0.440 4.901 4.460 0.002 0.000 0.326 19 C C 0.303 175.298 174.990 0.010 0.000 1.272 19 C CA -0.972 58.041 59.018 -0.008 0.000 1.650 19 C CB 0.985 28.714 27.740 -0.018 0.000 2.257 19 C HN 0.346 nan 8.230 nan 0.000 0.505 20 T N 0.222 114.730 114.554 -0.077 0.000 2.893 20 T HA 0.678 5.030 4.350 0.002 0.000 0.293 20 T C -1.301 173.327 174.700 -0.121 0.000 1.027 20 T CA -0.462 61.647 62.100 0.013 0.000 0.988 20 T CB 0.949 69.841 68.868 0.039 0.000 1.043 20 T HN 0.489 nan 8.240 nan 0.000 0.461 21 Y N 1.130 121.440 120.300 0.017 0.000 2.387 21 Y HA 0.747 5.298 4.550 0.002 0.000 0.336 21 Y C 0.438 176.340 175.900 0.004 0.000 1.067 21 Y CA -0.928 57.176 58.100 0.008 0.000 1.114 21 Y CB 2.004 40.467 38.460 0.005 0.000 1.208 21 Y HN 0.802 nan 8.280 nan 0.000 0.458 22 K N 2.223 122.695 120.400 0.119 0.000 2.589 22 K HA 0.252 4.574 4.320 0.002 0.000 0.253 22 K C -1.769 174.854 176.600 0.039 0.000 0.974 22 K CA -0.596 55.730 56.287 0.066 0.000 0.835 22 K CB 0.990 33.510 32.500 0.033 0.000 1.272 22 K HN 0.674 nan 8.250 nan 0.000 0.444 23 D N 3.983 124.406 120.400 0.037 0.000 2.890 23 D HA -0.200 4.442 4.640 0.002 0.000 0.226 23 D C -0.510 175.800 176.300 0.017 0.000 1.207 23 D CA 1.451 55.463 54.000 0.019 0.000 0.764 23 D CB -0.774 40.028 40.800 0.002 0.000 0.948 23 D HN 0.818 nan 8.370 nan 0.000 0.404 24 N N -0.949 117.775 118.700 0.041 0.000 2.708 24 N HA -0.219 4.522 4.740 0.002 0.000 0.251 24 N C -0.680 174.843 175.510 0.022 0.000 1.123 24 N CA 1.225 54.300 53.050 0.041 0.000 0.739 24 N CB -0.280 38.217 38.487 0.017 0.000 1.113 24 N HN 0.551 nan 8.380 nan 0.000 0.561 25 E N 0.300 120.508 120.200 0.013 0.000 2.248 25 E HA 0.454 4.805 4.350 0.002 0.000 0.267 25 E C -0.397 176.148 176.600 -0.093 0.000 0.877 25 E CA -0.820 55.549 56.400 -0.051 0.000 0.759 25 E CB 2.213 31.860 29.700 -0.090 0.000 1.182 25 E HN 0.142 nan 8.360 nan 0.000 0.418 26 L N 3.089 124.211 121.223 -0.169 0.000 2.313 26 L HA 0.428 4.769 4.340 0.002 0.000 0.283 26 L C -1.671 175.070 176.870 -0.216 0.000 1.013 26 L CA -0.606 54.023 54.840 -0.352 0.000 0.816 26 L CB 0.818 42.653 42.059 -0.374 0.000 1.236 26 L HN 0.328 nan 8.230 nan 0.000 0.419 27 L N 4.931 126.036 121.223 -0.198 0.000 2.325 27 L HA 0.678 5.019 4.340 0.002 0.000 0.281 27 L C -0.124 176.740 176.870 -0.010 0.000 1.004 27 L CA 0.068 54.884 54.840 -0.040 0.000 0.823 27 L CB 1.942 44.007 42.059 0.009 0.000 1.236 27 L HN 0.638 nan 8.230 nan 0.000 0.415 28 T N 2.443 117.055 114.554 0.097 0.000 2.841 28 T HA 0.454 4.806 4.350 0.002 0.000 0.285 28 T C -0.254 174.597 174.700 0.252 0.000 0.991 28 T CA -0.904 61.272 62.100 0.127 0.000 0.966 28 T CB 1.405 70.323 68.868 0.082 0.000 0.962 28 T HN 0.308 nan 8.240 nan 0.000 0.438 29 K N 2.210 122.738 120.400 0.214 0.000 2.174 29 K HA 0.505 4.826 4.320 0.002 0.000 0.275 29 K C -1.269 175.550 176.600 0.365 0.000 1.015 29 K CA -0.688 55.752 56.287 0.255 0.000 0.933 29 K CB 0.919 33.516 32.500 0.160 0.000 1.025 29 K HN 0.595 nan 8.250 nan 0.000 0.463 30 Y N 0.303 120.770 120.300 0.279 0.000 2.442 30 Y HA 0.168 4.719 4.550 0.002 0.000 0.330 30 Y C -1.187 174.911 175.900 0.330 0.000 1.100 30 Y CA -0.735 57.542 58.100 0.296 0.000 1.034 30 Y CB 2.079 40.765 38.460 0.376 0.000 1.285 30 Y HN 0.533 nan 8.280 nan 0.000 0.440 31 S N 6.498 121.899 115.700 -0.497 0.000 2.420 31 S HA 0.305 4.777 4.470 0.002 0.000 0.313 31 S C -1.396 172.817 174.600 -0.646 0.000 1.079 31 S CA -0.359 57.626 58.200 -0.357 0.000 1.104 31 S CB -0.199 62.884 63.200 -0.194 0.000 0.969 31 S HN 0.616 nan 8.310 nan 0.000 0.471 32 Y N 4.487 124.603 120.300 -0.306 0.000 2.404 32 Y HA 0.395 4.947 4.550 0.002 0.000 0.344 32 Y C 0.092 176.009 175.900 0.028 0.000 0.995 32 Y CA -0.258 57.820 58.100 -0.037 0.000 1.201 32 Y CB 0.437 39.139 38.460 0.403 0.000 1.151 32 Y HN 0.604 nan 8.280 nan 0.000 0.517 33 E N 5.056 124.969 120.200 -0.478 0.000 2.195 33 E HA 0.316 4.668 4.350 0.002 0.000 0.271 33 E C -1.018 175.217 176.600 -0.607 0.000 0.923 33 E CA -0.958 55.183 56.400 -0.430 0.000 0.790 33 E CB 1.674 31.252 29.700 -0.204 0.000 1.155 33 E HN 0.644 nan 8.360 nan 0.000 0.402 34 N N 0.446 118.900 118.700 -0.411 0.000 3.449 34 N HA 0.712 5.454 4.740 0.002 0.000 0.312 34 N C -2.149 173.292 175.510 -0.115 0.000 1.582 34 N CA -0.477 52.416 53.050 -0.263 0.000 0.850 34 N CB 1.844 40.177 38.487 -0.256 0.000 1.822 34 N HN 0.492 nan 8.380 nan 0.000 0.577 35 A N -0.090 122.702 122.820 -0.046 0.000 2.566 35 A HA 0.597 4.918 4.320 0.002 0.000 0.297 35 A C -1.596 175.995 177.584 0.012 0.000 1.059 35 A CA -0.465 51.562 52.037 -0.016 0.000 0.691 35 A CB 0.885 19.876 19.000 -0.014 0.000 1.282 35 A HN 0.276 nan 8.150 nan 0.000 0.401 36 V N 1.616 121.541 119.914 0.019 0.000 2.472 36 V HA 0.616 4.738 4.120 0.002 0.000 0.290 36 V C -0.167 175.951 176.094 0.039 0.000 1.037 36 V CA -0.425 61.892 62.300 0.029 0.000 0.908 36 V CB 1.436 33.273 31.823 0.024 0.000 0.985 36 V HN 0.724 nan 8.190 nan 0.000 0.454 37 V N 3.406 123.352 119.914 0.053 0.000 2.735 37 V HA 0.766 4.888 4.120 0.002 0.000 0.310 37 V C 0.003 176.147 176.094 0.084 0.000 1.061 37 V CA -0.489 61.864 62.300 0.088 0.000 0.913 37 V CB 2.319 34.221 31.823 0.131 0.000 1.005 37 V HN 1.027 nan 8.190 nan 0.000 0.428 38 T N 0.540 115.143 114.554 0.082 0.000 2.900 38 T HA 0.671 5.022 4.350 0.002 0.000 0.295 38 T C -0.943 173.752 174.700 -0.009 0.000 1.044 38 T CA -0.897 61.222 62.100 0.032 0.000 0.995 38 T CB 2.194 71.066 68.868 0.007 0.000 1.072 38 T HN 0.646 nan 8.240 nan 0.000 0.473 39 K N 1.854 122.194 120.400 -0.099 0.000 2.358 39 K HA 0.493 4.815 4.320 0.002 0.000 0.260 39 K C -0.385 176.082 176.600 -0.222 0.000 0.956 39 K CA -0.476 55.631 56.287 -0.300 0.000 0.834 39 K CB 1.243 33.473 32.500 -0.450 0.000 1.102 39 K HN 0.771 nan 8.250 nan 0.000 0.431 40 T N 2.293 116.717 114.554 -0.217 0.000 2.860 40 T HA 0.094 4.446 4.350 0.002 0.000 0.299 40 T C 1.457 176.072 174.700 -0.142 0.000 1.045 40 T CA -0.002 62.016 62.100 -0.138 0.000 1.071 40 T CB 1.411 70.219 68.868 -0.101 0.000 0.985 40 T HN 0.728 nan 8.240 nan 0.000 0.537 41 A N 1.707 124.471 122.820 -0.093 0.000 1.972 41 A HA -0.083 4.238 4.320 0.002 0.000 0.219 41 A C 2.340 179.879 177.584 -0.075 0.000 1.169 41 A CA 1.681 53.672 52.037 -0.077 0.000 0.635 41 A CB -0.900 18.069 19.000 -0.051 0.000 0.810 41 A HN 0.844 nan 8.150 nan 0.000 0.446 42 S N -1.617 114.040 115.700 -0.071 0.000 2.603 42 S HA 0.324 4.795 4.470 0.002 0.000 0.229 42 S C 1.351 175.908 174.600 -0.071 0.000 0.972 42 S CA 1.000 59.166 58.200 -0.056 0.000 0.935 42 S CB -0.563 62.612 63.200 -0.041 0.000 0.769 42 S HN 1.948 nan 8.310 nan 0.000 0.536 43 G N 1.151 109.875 108.800 -0.127 0.000 2.132 43 G HA2 -0.264 3.697 3.960 0.002 0.000 0.228 43 G HA3 -0.264 3.697 3.960 0.002 0.000 0.228 43 G C -0.087 174.692 174.900 -0.202 0.000 1.000 43 G CA -0.000 44.996 45.100 -0.172 0.000 0.693 43 G HN 0.739 nan 8.290 nan 0.000 0.515 44 R N -0.438 119.943 120.500 -0.199 0.000 2.346 44 R HA 0.658 4.999 4.340 0.002 0.000 0.311 44 R C -0.764 175.417 176.300 -0.199 0.000 0.983 44 R CA -0.828 55.209 56.100 -0.104 0.000 0.880 44 R CB 0.358 30.638 30.300 -0.034 0.000 1.100 44 R HN -0.007 nan 8.270 nan 0.000 0.453 45 F N 2.939 122.891 119.950 0.004 0.000 2.391 45 F HA 0.227 4.756 4.527 0.002 0.000 0.359 45 F C 0.105 175.906 175.800 0.003 0.000 1.122 45 F CA -0.430 57.572 58.000 0.004 0.000 1.120 45 F CB 1.302 40.305 39.000 0.006 0.000 1.142 45 F HN 0.315 nan 8.300 nan 0.000 0.483 46 D N 3.726 124.207 120.400 0.135 0.000 2.359 46 D HA 0.297 4.938 4.640 0.002 0.000 0.230 46 D C -0.564 175.790 176.300 0.091 0.000 1.118 46 D CA 0.053 54.104 54.000 0.085 0.000 0.844 46 D CB 1.931 42.754 40.800 0.038 0.000 1.059 46 D HN 0.103 nan 8.370 nan 0.000 0.493 47 V N 2.822 122.782 119.914 0.076 0.000 2.370 47 V HA 0.309 4.430 4.120 0.002 0.000 0.283 47 V C 0.418 176.531 176.094 0.031 0.000 1.023 47 V CA -0.501 61.832 62.300 0.055 0.000 0.857 47 V CB 1.725 33.575 31.823 0.045 0.000 0.985 47 V HN 0.419 nan 8.190 nan 0.000 0.443 48 T N 7.427 121.995 114.554 0.024 0.000 2.874 48 T HA 0.375 4.727 4.350 0.002 0.000 0.321 48 T C -2.572 172.129 174.700 0.002 0.000 1.075 48 T CA -1.204 60.903 62.100 0.012 0.000 0.966 48 T CB 1.367 70.242 68.868 0.012 0.000 1.001 48 T HN 0.394 nan 8.240 nan 0.000 0.476 49 P HA 0.190 nan 4.420 nan 0.000 0.266 49 P C -0.027 177.258 177.300 -0.026 0.000 1.195 49 P CA -0.110 62.976 63.100 -0.023 0.000 0.768 49 P CB 0.435 32.120 31.700 -0.024 0.000 0.838 50 T N -0.528 113.999 114.554 -0.044 0.000 2.916 50 T HA 0.724 5.076 4.350 0.002 0.000 0.292 50 T C -0.862 173.798 174.700 -0.066 0.000 1.055 50 T CA -0.911 61.168 62.100 -0.036 0.000 1.009 50 T CB 1.539 70.401 68.868 -0.009 0.000 1.118 50 T HN 0.241 nan 8.240 nan 0.000 0.497 51 V N 1.036 120.928 119.914 -0.037 0.000 2.932 51 V HA 0.810 4.932 4.120 0.002 0.000 0.307 51 V C -2.086 174.010 176.094 0.002 0.000 1.147 51 V CA -0.484 61.792 62.300 -0.040 0.000 0.951 51 V CB 2.243 34.036 31.823 -0.051 0.000 1.031 51 V HN 1.223 nan 8.190 nan 0.000 0.426 52 Q N 3.697 123.526 119.800 0.048 0.000 2.263 52 Q HA 0.476 4.817 4.340 0.002 0.000 0.262 52 Q C -1.714 174.245 176.000 -0.068 0.000 0.984 52 Q CA -0.374 55.415 55.803 -0.023 0.000 0.813 52 Q CB 1.979 30.748 28.738 0.052 0.000 1.299 52 Q HN 0.786 nan 8.270 nan 0.000 0.428 53 D N 2.817 123.107 120.400 -0.183 0.000 2.264 53 D HA 0.414 5.055 4.640 0.002 0.000 0.249 53 D C -0.618 175.523 176.300 -0.264 0.000 1.070 53 D CA 0.362 54.302 54.000 -0.100 0.000 0.912 53 D CB 0.721 41.485 40.800 -0.060 0.000 1.193 53 D HN 0.443 nan 8.370 nan 0.000 0.427 54 Y N -0.827 119.535 120.300 0.104 0.000 2.638 54 Y HA 0.510 5.062 4.550 0.002 0.000 0.339 54 Y C -0.345 175.605 175.900 0.082 0.000 1.084 54 Y CA -1.054 57.072 58.100 0.044 0.000 1.068 54 Y CB 1.755 40.214 38.460 -0.001 0.000 1.294 54 Y HN -0.018 nan 8.280 nan 0.000 0.480 55 V N 2.301 122.314 119.914 0.164 0.000 2.482 55 V HA 0.372 4.493 4.120 0.002 0.000 0.295 55 V C -1.193 175.011 176.094 0.183 0.000 1.026 55 V CA -0.916 61.504 62.300 0.200 0.000 0.856 55 V CB 1.039 32.944 31.823 0.137 0.000 1.001 55 V HN 0.501 nan 8.190 nan 0.000 0.424 56 F N 3.565 123.697 119.950 0.304 0.000 2.399 56 F HA 0.580 5.108 4.527 0.003 0.000 0.334 56 F C 0.378 176.286 175.800 0.179 0.000 1.097 56 F CA -0.343 57.820 58.000 0.273 0.000 1.076 56 F CB 1.551 40.633 39.000 0.136 0.000 1.162 56 F HN 0.270 nan 8.300 nan 0.000 0.495 57 K N 3.845 124.397 120.400 0.254 0.000 2.376 57 K HA 0.599 4.921 4.320 0.002 0.000 0.257 57 K C -2.032 174.539 176.600 -0.047 0.000 0.939 57 K CA -0.849 55.412 56.287 -0.043 0.000 0.809 57 K CB 1.553 33.761 32.500 -0.487 0.000 1.121 57 K HN 0.601 nan 8.250 nan 0.000 0.425 58 L N 4.165 125.336 121.223 -0.087 0.000 2.349 58 L HA 0.355 4.696 4.340 0.002 0.000 0.278 58 L C -1.045 175.756 176.870 -0.115 0.000 0.996 58 L CA -0.350 54.422 54.840 -0.112 0.000 0.825 58 L CB 1.493 43.483 42.059 -0.115 0.000 1.243 58 L HN 0.627 nan 8.230 nan 0.000 0.412 59 D N 4.384 124.715 120.400 -0.116 0.000 2.358 59 D HA 0.096 4.737 4.640 0.002 0.000 0.258 59 D C 0.904 177.174 176.300 -0.049 0.000 1.223 59 D CA 0.251 54.201 54.000 -0.082 0.000 0.886 59 D CB 0.839 41.593 40.800 -0.076 0.000 1.120 59 D HN 0.689 nan 8.370 nan 0.000 0.482 60 L N 3.152 124.368 121.223 -0.012 0.000 2.492 60 L HA 0.033 4.374 4.340 0.002 0.000 0.223 60 L C 1.546 178.437 176.870 0.036 0.000 1.132 60 L CA 0.316 55.175 54.840 0.032 0.000 0.850 60 L CB -0.191 41.911 42.059 0.072 0.000 0.966 60 L HN 0.267 nan 8.230 nan 0.000 0.454 61 K N 2.851 123.262 120.400 0.018 0.000 2.220 61 K HA 0.105 4.427 4.320 0.002 0.000 0.283 61 K C -0.049 176.566 176.600 0.024 0.000 1.098 61 K CA -0.305 55.993 56.287 0.020 0.000 0.928 61 K CB 0.304 32.809 32.500 0.008 0.000 1.214 61 K HN 0.103 nan 8.250 nan 0.000 0.442 62 K N 4.344 124.769 120.400 0.042 0.000 2.118 62 K HA 0.386 4.708 4.320 0.002 0.000 0.264 62 K C -2.295 174.334 176.600 0.048 0.000 1.000 62 K CA -1.747 54.574 56.287 0.056 0.000 0.929 62 K CB 0.567 33.119 32.500 0.086 0.000 1.021 62 K HN 0.267 nan 8.250 nan 0.000 0.463 63 P HA -0.003 nan 4.420 nan 0.000 0.268 63 P C -0.324 177.006 177.300 0.050 0.000 1.204 63 P CA 0.070 63.197 63.100 0.044 0.000 0.768 63 P CB 0.879 32.608 31.700 0.047 0.000 0.842 64 E N 1.168 121.389 120.200 0.036 0.000 2.150 64 E HA -0.086 4.265 4.350 0.002 0.000 0.193 64 E C 0.255 176.883 176.600 0.047 0.000 0.985 64 E CA 1.070 57.491 56.400 0.034 0.000 0.814 64 E CB 0.114 29.825 29.700 0.020 0.000 0.752 64 E HN 0.378 nan 8.360 nan 0.000 0.466 65 K N 0.544 120.974 120.400 0.049 0.000 2.464 65 K HA 0.370 4.692 4.320 0.002 0.000 0.253 65 K C -1.265 175.381 176.600 0.078 0.000 0.933 65 K CA -0.891 55.437 56.287 0.069 0.000 0.801 65 K CB 2.378 34.901 32.500 0.038 0.000 1.271 65 K HN -0.090 nan 8.250 nan 0.000 0.430 66 L N 1.020 122.320 121.223 0.128 0.000 2.325 66 L HA 0.562 4.903 4.340 0.002 0.000 0.281 66 L C -0.000 176.908 176.870 0.063 0.000 1.004 66 L CA -0.060 54.832 54.840 0.086 0.000 0.823 66 L CB 1.722 43.839 42.059 0.097 0.000 1.236 66 L HN 0.696 nan 8.230 nan 0.000 0.415 67 G N 6.137 114.984 108.800 0.079 0.000 2.380 67 G HA2 0.509 4.471 3.960 0.002 0.000 0.262 67 G HA3 0.509 4.471 3.960 0.002 0.000 0.262 67 G C -0.641 174.340 174.900 0.134 0.000 1.243 67 G CA -0.347 44.899 45.100 0.243 0.000 0.865 67 G HN 0.471 nan 8.290 nan 0.000 0.513 68 I N 2.734 123.340 120.570 0.060 0.000 2.447 68 I HA 0.332 4.503 4.170 0.002 0.000 0.287 68 I C -0.108 175.822 176.117 -0.313 0.000 1.023 68 I CA -0.668 60.529 61.300 -0.172 0.000 1.083 68 I CB 1.735 39.563 38.000 -0.287 0.000 1.245 68 I HN 0.364 nan 8.210 nan 0.000 0.434 69 M N 7.214 126.633 119.600 -0.302 0.000 2.078 69 M HA 0.490 4.971 4.480 0.002 0.000 0.320 69 M C -0.865 175.338 176.300 -0.162 0.000 0.969 69 M CA -0.456 54.581 55.300 -0.438 0.000 0.929 69 M CB 1.950 34.255 32.600 -0.491 0.000 1.504 69 M HN 0.296 nan 8.290 nan 0.000 0.419 70 L N 4.828 125.927 121.223 -0.206 0.000 2.282 70 L HA 0.566 4.908 4.340 0.002 0.000 0.288 70 L C -0.392 176.437 176.870 -0.068 0.000 1.033 70 L CA -0.685 54.079 54.840 -0.127 0.000 0.807 70 L CB 1.280 43.245 42.059 -0.157 0.000 1.209 70 L HN 0.652 nan 8.230 nan 0.000 0.423 71 I N 3.163 123.636 120.570 -0.162 0.000 2.337 71 I HA 0.332 4.503 4.170 0.002 0.000 0.291 71 I C 0.987 176.767 176.117 -0.561 0.000 1.046 71 I CA 0.151 61.205 61.300 -0.411 0.000 1.324 71 I CB 0.927 38.376 38.000 -0.919 0.000 1.409 71 I HN 0.917 nan 8.210 nan 0.000 0.494 72 G N 4.717 113.280 108.800 -0.395 0.000 2.167 72 G HA2 -0.225 3.736 3.960 0.002 0.000 0.194 72 G HA3 -0.225 3.736 3.960 0.002 0.000 0.194 72 G C 0.448 175.219 174.900 -0.215 0.000 1.027 72 G CA -0.078 44.815 45.100 -0.345 0.000 0.717 72 G HN 0.608 nan 8.290 nan 0.000 0.501 73 L N 0.847 121.970 121.223 -0.167 0.000 2.081 73 L HA 0.188 4.529 4.340 0.002 0.000 0.212 73 L C 2.384 179.191 176.870 -0.105 0.000 1.080 73 L CA 3.316 58.075 54.840 -0.135 0.000 0.754 73 L CB -0.404 41.570 42.059 -0.142 0.000 0.893 73 L HN 0.501 nan 8.230 nan 0.000 0.433 74 G N -1.264 107.477 108.800 -0.099 0.000 3.088 74 G HA2 0.276 4.238 3.960 0.002 0.000 0.212 74 G HA3 0.276 4.238 3.960 0.002 0.000 0.212 74 G C 0.737 175.591 174.900 -0.076 0.000 1.173 74 G CA 0.241 45.294 45.100 -0.079 0.000 0.779 74 G HN 0.617 nan 8.290 nan 0.000 0.540 75 G N -0.331 108.417 108.800 -0.087 0.000 2.535 75 G HA2 0.148 4.109 3.960 0.002 0.000 0.282 75 G HA3 0.148 4.109 3.960 0.002 0.000 0.282 75 G C 0.854 175.722 174.900 -0.053 0.000 1.350 75 G CA -0.428 44.630 45.100 -0.071 0.000 1.039 75 G HN 0.226 nan 8.290 nan 0.000 0.509 76 N N -0.461 118.219 118.700 -0.034 0.000 2.043 76 N HA -0.164 4.577 4.740 0.002 0.000 0.193 76 N C 2.050 177.546 175.510 -0.023 0.000 1.037 76 N CA 1.382 54.418 53.050 -0.023 0.000 0.851 76 N CB -0.089 38.397 38.487 -0.002 0.000 1.027 76 N HN 0.532 nan 8.380 nan 0.000 0.422 77 N N 0.151 118.838 118.700 -0.022 0.000 2.106 77 N HA -0.088 4.653 4.740 0.002 0.000 0.188 77 N C 2.027 177.520 175.510 -0.029 0.000 1.029 77 N CA 0.778 53.818 53.050 -0.017 0.000 0.848 77 N CB -0.199 38.280 38.487 -0.013 0.000 1.007 77 N HN 0.195 nan 8.380 nan 0.000 0.423 78 G N 0.997 109.763 108.800 -0.056 0.000 2.446 78 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 78 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 78 G C 1.714 176.586 174.900 -0.046 0.000 1.168 78 G CA 1.328 46.389 45.100 -0.066 0.000 0.771 78 G HN 0.443 nan 8.290 nan 0.000 0.551 79 S N -0.081 115.592 115.700 -0.046 0.000 2.383 79 S HA -0.090 4.381 4.470 0.002 0.000 0.227 79 S C 2.231 176.814 174.600 -0.028 0.000 1.026 79 S CA 1.975 60.151 58.200 -0.039 0.000 0.981 79 S CB -0.726 62.444 63.200 -0.049 0.000 0.818 79 S HN 0.252 nan 8.310 nan 0.000 0.472 80 T N 3.200 117.739 114.554 -0.024 0.000 2.821 80 T HA 0.100 4.451 4.350 0.002 0.000 0.267 80 T C 1.727 176.431 174.700 0.006 0.000 1.046 80 T CA 1.015 63.105 62.100 -0.018 0.000 1.139 80 T CB -0.439 68.422 68.868 -0.012 0.000 0.871 80 T HN 0.257 nan 8.240 nan 0.000 0.454 81 L N 1.723 122.958 121.223 0.019 0.000 2.017 81 L HA -0.054 4.287 4.340 0.002 0.000 0.208 81 L C 2.395 179.307 176.870 0.069 0.000 1.073 81 L CA 1.773 56.647 54.840 0.057 0.000 0.745 81 L CB -1.132 40.956 42.059 0.048 0.000 0.894 81 L HN 0.142 nan 8.230 nan 0.000 0.432 82 V N 0.799 120.736 119.914 0.039 0.000 2.343 82 V HA -0.252 3.869 4.120 0.002 0.000 0.247 82 V C 3.037 179.153 176.094 0.037 0.000 1.051 82 V CA 1.548 63.875 62.300 0.045 0.000 1.036 82 V CB -1.200 30.633 31.823 0.017 0.000 0.654 82 V HN 0.593 nan 8.190 nan 0.000 0.451 83 A N 0.780 123.604 122.820 0.007 0.000 1.902 83 A HA -0.224 4.097 4.320 0.002 0.000 0.217 83 A C 2.572 180.139 177.584 -0.029 0.000 1.181 83 A CA 2.375 54.399 52.037 -0.023 0.000 0.623 83 A CB -0.803 18.162 19.000 -0.059 0.000 0.818 83 A HN 0.693 nan 8.150 nan 0.000 0.443 84 S N -0.427 115.268 115.700 -0.007 0.000 2.382 84 S HA -0.117 4.354 4.470 0.002 0.000 0.228 84 S C 1.768 176.382 174.600 0.024 0.000 1.027 84 S CA 1.447 59.637 58.200 -0.016 0.000 0.991 84 S CB -0.912 62.330 63.200 0.070 0.000 0.823 84 S HN 0.246 nan 8.310 nan 0.000 0.469 85 V N 2.202 122.180 119.914 0.105 0.000 2.307 85 V HA -0.094 4.027 4.120 0.002 0.000 0.245 85 V C 2.627 178.765 176.094 0.074 0.000 1.045 85 V CA 1.834 64.208 62.300 0.123 0.000 1.024 85 V CB -0.853 31.049 31.823 0.132 0.000 0.651 85 V HN 0.456 nan 8.190 nan 0.000 0.449 86 L N 0.001 121.275 121.223 0.085 0.000 2.046 86 L HA -0.159 4.182 4.340 0.002 0.000 0.208 86 L C 2.744 179.693 176.870 0.132 0.000 1.077 86 L CA 1.598 56.531 54.840 0.155 0.000 0.747 86 L CB -0.816 41.309 42.059 0.110 0.000 0.896 86 L HN 0.366 nan 8.230 nan 0.000 0.432 87 A N 0.429 123.258 122.820 0.015 0.000 1.877 87 A HA -0.240 4.081 4.320 0.002 0.000 0.216 87 A C 2.002 179.552 177.584 -0.056 0.000 1.186 87 A CA 2.358 54.377 52.037 -0.028 0.000 0.620 87 A CB -0.734 18.200 19.000 -0.110 0.000 0.822 87 A HN 0.469 nan 8.150 nan 0.000 0.443 88 N N -0.711 117.901 118.700 -0.146 0.000 2.171 88 N HA -0.094 4.647 4.740 0.002 0.000 0.184 88 N C 1.774 177.222 175.510 -0.103 0.000 1.021 88 N CA 1.391 54.316 53.050 -0.208 0.000 0.854 88 N CB -0.176 38.005 38.487 -0.511 0.000 0.994 88 N HN 0.573 nan 8.380 nan 0.000 0.426 89 K N 0.328 120.671 120.400 -0.096 0.000 2.063 89 K HA -0.140 4.182 4.320 0.002 0.000 0.208 89 K C 0.479 176.873 176.600 -0.343 0.000 1.048 89 K CA 1.448 57.602 56.287 -0.222 0.000 0.928 89 K CB -0.036 32.276 32.500 -0.314 0.000 0.713 89 K HN 0.417 nan 8.250 nan 0.000 0.442 90 H N 0.289 119.350 119.070 -0.015 0.000 2.505 90 H HA 0.235 4.792 4.556 0.002 0.000 0.289 90 H C -0.613 174.705 175.328 -0.017 0.000 1.052 90 H CA -0.193 55.846 56.048 -0.014 0.000 1.156 90 H CB 0.243 29.997 29.762 -0.014 0.000 1.507 90 H HN 0.230 nan 8.280 nan 0.000 0.548 91 N N 0.722 119.443 118.700 0.035 0.000 2.699 91 N HA -0.157 4.584 4.740 0.002 0.000 0.256 91 N C -0.778 174.758 175.510 0.043 0.000 0.993 91 N CA 0.482 53.542 53.050 0.016 0.000 0.759 91 N CB -1.200 37.291 38.487 0.006 0.000 0.906 91 N HN 0.152 nan 8.380 nan 0.000 0.541 92 V N 1.180 121.131 119.914 0.061 0.000 2.287 92 V HA -0.003 4.118 4.120 0.002 0.000 0.246 92 V C 1.186 177.372 176.094 0.154 0.000 1.165 92 V CA -0.305 62.042 62.300 0.080 0.000 1.088 92 V CB -0.022 31.834 31.823 0.055 0.000 1.242 92 V HN 0.293 nan 8.190 nan 0.000 0.497 93 E N 4.862 125.124 120.200 0.103 0.000 2.404 93 E HA 0.483 4.834 4.350 0.002 0.000 0.261 93 E C -0.648 176.060 176.600 0.180 0.000 1.074 93 E CA -0.458 55.987 56.400 0.075 0.000 0.917 93 E CB 0.918 30.593 29.700 -0.042 0.000 0.965 93 E HN 0.504 nan 8.360 nan 0.000 0.433 94 F N -1.849 118.073 119.950 -0.046 0.000 2.626 94 F HA 0.410 4.938 4.527 0.002 0.000 0.311 94 F C -0.735 175.051 175.800 -0.024 0.000 1.088 94 F CA -1.504 56.474 58.000 -0.036 0.000 0.949 94 F CB 1.107 40.082 39.000 -0.042 0.000 1.322 94 F HN 0.198 nan 8.300 nan 0.000 0.461 95 Q N 1.539 121.403 119.800 0.106 0.000 2.259 95 Q HA 0.578 4.919 4.340 0.002 0.000 0.249 95 Q C -0.255 175.800 176.000 0.092 0.000 0.914 95 Q CA -0.054 55.766 55.803 0.028 0.000 0.904 95 Q CB 2.027 30.797 28.738 0.053 0.000 1.213 95 Q HN 1.007 nan 8.270 nan 0.000 0.428 96 T N -2.785 111.779 114.554 0.017 0.000 2.787 96 T HA 0.335 4.686 4.350 0.002 0.000 0.297 96 T C 0.549 175.262 174.700 0.022 0.000 1.221 96 T CA -0.874 61.259 62.100 0.054 0.000 1.006 96 T CB 0.994 69.884 68.868 0.037 0.000 1.328 96 T HN 0.609 nan 8.240 nan 0.000 0.509 97 K N -0.199 120.220 120.400 0.032 0.000 2.442 97 K HA 0.064 4.385 4.320 0.002 0.000 0.198 97 K C 0.710 177.312 176.600 0.002 0.000 1.042 97 K CA 1.098 57.395 56.287 0.017 0.000 0.958 97 K CB -0.131 32.382 32.500 0.021 0.000 0.766 97 K HN 0.530 nan 8.250 nan 0.000 0.474 98 E N 0.766 120.962 120.200 -0.007 0.000 2.465 98 E HA 0.207 4.559 4.350 0.002 0.000 0.195 98 E C 0.207 176.781 176.600 -0.043 0.000 1.028 98 E CA 0.360 56.749 56.400 -0.019 0.000 0.899 98 E CB 1.155 30.846 29.700 -0.015 0.000 1.032 98 E HN 0.533 nan 8.360 nan 0.000 0.468 99 G N -0.597 108.173 108.800 -0.050 0.000 2.549 99 G HA2 -0.209 3.753 3.960 0.002 0.000 0.404 99 G HA3 -0.209 3.753 3.960 0.002 0.000 0.404 99 G C -0.636 174.187 174.900 -0.129 0.000 1.292 99 G CA -0.709 44.348 45.100 -0.071 0.000 0.935 99 G HN 0.036 nan 8.290 nan 0.000 0.512 100 V N 2.049 121.878 119.914 -0.140 0.000 2.521 100 V HA 0.402 4.523 4.120 0.002 0.000 0.286 100 V C 0.435 176.340 176.094 -0.314 0.000 1.034 100 V CA 0.053 62.224 62.300 -0.214 0.000 1.045 100 V CB 1.157 32.894 31.823 -0.144 0.000 0.974 100 V HN 0.623 nan 8.190 nan 0.000 0.480 101 K N 4.016 124.061 120.400 -0.591 0.000 2.207 101 K HA 0.511 4.833 4.320 0.002 0.000 0.255 101 K C -0.658 175.573 176.600 -0.615 0.000 0.941 101 K CA -0.838 55.050 56.287 -0.666 0.000 0.825 101 K CB 2.037 33.969 32.500 -0.946 0.000 1.119 101 K HN 0.508 nan 8.250 nan 0.000 0.430 102 Q N 1.706 121.311 119.800 -0.325 0.000 2.241 102 Q HA 0.401 4.743 4.340 0.002 0.000 0.254 102 Q C -2.218 173.719 176.000 -0.105 0.000 0.917 102 Q CA -2.131 53.569 55.803 -0.172 0.000 0.919 102 Q CB 0.807 29.467 28.738 -0.130 0.000 1.237 102 Q HN 0.261 nan 8.270 nan 0.000 0.434 103 P HA 0.110 nan 4.420 nan 0.000 0.269 103 P C -0.417 176.745 177.300 -0.231 0.000 1.215 103 P CA 0.032 63.109 63.100 -0.038 0.000 0.780 103 P CB 0.666 32.333 31.700 -0.055 0.000 0.898 104 N N 0.051 118.540 118.700 -0.351 0.000 3.039 104 N HA 0.201 4.942 4.740 0.002 0.000 0.257 104 N C -1.207 174.061 175.510 -0.403 0.000 1.497 104 N CA -0.642 52.169 53.050 -0.399 0.000 0.861 104 N CB 0.685 38.835 38.487 -0.562 0.000 1.479 104 N HN 0.128 nan 8.380 nan 0.000 0.547 105 Y N 0.126 120.439 120.300 0.021 0.000 2.751 105 Y HA 0.431 4.982 4.550 0.002 0.000 0.289 105 Y C -0.210 175.830 175.900 0.233 0.000 1.110 105 Y CA -0.853 57.296 58.100 0.082 0.000 1.251 105 Y CB -0.234 38.253 38.460 0.044 0.000 1.178 105 Y HN 0.337 nan 8.280 nan 0.000 0.540 106 F N 0.483 120.504 119.950 0.117 0.000 2.629 106 F HA 0.167 4.695 4.527 0.002 0.000 0.369 106 F C 1.593 177.451 175.800 0.097 0.000 1.125 106 F CA 1.073 59.126 58.000 0.088 0.000 1.330 106 F CB 0.550 39.585 39.000 0.058 0.000 1.071 106 F HN 0.467 nan 8.300 nan 0.000 0.595 107 G N 1.524 110.468 108.800 0.239 0.000 2.213 107 G HA2 -0.281 3.680 3.960 0.002 0.000 0.236 107 G HA3 -0.281 3.680 3.960 0.002 0.000 0.236 107 G C 0.091 175.094 174.900 0.171 0.000 0.991 107 G CA 0.070 45.276 45.100 0.177 0.000 0.629 107 G HN 0.793 nan 8.290 nan 0.000 0.517 108 S N 0.629 116.429 115.700 0.167 0.000 2.438 108 S HA 0.623 5.094 4.470 0.002 0.000 0.293 108 S C 1.505 176.136 174.600 0.052 0.000 1.141 108 S CA 0.231 58.500 58.200 0.116 0.000 1.080 108 S CB 0.847 64.090 63.200 0.071 0.000 0.978 108 S HN 0.313 nan 8.310 nan 0.000 0.479 109 M N 4.514 124.143 119.600 0.049 0.000 2.200 109 M HA -0.056 4.425 4.480 0.002 0.000 0.265 109 M C 2.012 178.088 176.300 -0.374 0.000 1.066 109 M CA 2.306 57.512 55.300 -0.157 0.000 1.127 109 M CB -1.400 31.046 32.600 -0.257 0.000 1.379 109 M HN 0.907 nan 8.290 nan 0.000 0.420 110 T N -1.644 112.727 114.554 -0.305 0.000 2.904 110 T HA -0.083 4.268 4.350 0.002 0.000 0.267 110 T C 1.588 176.263 174.700 -0.042 0.000 1.059 110 T CA 0.805 62.736 62.100 -0.281 0.000 1.137 110 T CB -0.137 68.665 68.868 -0.110 0.000 0.879 110 T HN 0.369 nan 8.240 nan 0.000 0.467 111 Q N -0.357 119.413 119.800 -0.051 0.000 2.373 111 Q HA 0.270 4.612 4.340 0.002 0.000 0.210 111 Q C 1.653 177.697 176.000 0.073 0.000 0.913 111 Q CA 0.491 56.297 55.803 0.006 0.000 0.911 111 Q CB 0.079 28.794 28.738 -0.039 0.000 1.040 111 Q HN 0.617 nan 8.270 nan 0.000 0.521 112 C N 1.001 120.334 119.300 0.054 0.000 3.386 112 C HA 0.328 4.790 4.460 0.002 0.000 0.279 112 C C 1.013 175.998 174.990 -0.009 0.000 1.508 112 C CA -0.566 58.483 59.018 0.051 0.000 1.801 112 C CB -0.274 27.515 27.740 0.083 0.000 2.798 112 C HN 0.326 nan 8.230 nan 0.000 0.605 113 S N 0.738 116.432 115.700 -0.010 0.000 2.664 113 S HA 0.826 5.298 4.470 0.002 0.000 0.304 113 S C -0.299 174.352 174.600 0.084 0.000 1.099 113 S CA -0.113 58.081 58.200 -0.009 0.000 1.003 113 S CB 1.647 64.802 63.200 -0.075 0.000 1.092 113 S HN 0.453 nan 8.310 nan 0.000 0.525 114 T N -0.590 114.026 114.554 0.103 0.000 2.916 114 T HA 0.760 5.111 4.350 0.002 0.000 0.292 114 T C -0.720 174.146 174.700 0.276 0.000 1.064 114 T CA -0.948 61.264 62.100 0.186 0.000 1.011 114 T CB 0.803 69.775 68.868 0.174 0.000 1.152 114 T HN 0.652 nan 8.240 nan 0.000 0.510 115 L N 0.731 122.099 121.223 0.242 0.000 2.401 115 L HA 0.566 4.907 4.340 0.002 0.000 0.266 115 L C -0.155 176.637 176.870 -0.131 0.000 0.991 115 L CA -1.212 53.694 54.840 0.110 0.000 0.818 115 L CB 2.442 44.491 42.059 -0.016 0.000 1.321 115 L HN 0.739 nan 8.230 nan 0.000 0.413 116 K N 2.292 122.414 120.400 -0.465 0.000 2.339 116 K HA 0.289 4.610 4.320 0.002 0.000 0.286 116 K C 0.296 176.673 176.600 -0.371 0.000 1.050 116 K CA -0.223 55.575 56.287 -0.814 0.000 0.956 116 K CB 0.807 32.786 32.500 -0.868 0.000 0.990 116 K HN 0.651 nan 8.250 nan 0.000 0.475 117 L N 3.013 124.061 121.223 -0.291 0.000 2.463 117 L HA 0.252 4.593 4.340 0.002 0.000 0.219 117 L C 1.123 177.907 176.870 -0.143 0.000 1.088 117 L CA 0.441 55.177 54.840 -0.173 0.000 0.849 117 L CB 0.318 42.306 42.059 -0.119 0.000 1.012 117 L HN 1.021 nan 8.230 nan 0.000 0.468 118 G N 0.213 108.916 108.800 -0.162 0.000 2.404 118 G HA2 0.227 4.189 3.960 0.002 0.000 0.253 118 G HA3 0.227 4.189 3.960 0.002 0.000 0.253 118 G C -1.640 173.202 174.900 -0.097 0.000 1.253 118 G CA -0.347 44.687 45.100 -0.112 0.000 0.917 118 G HN 0.002 nan 8.290 nan 0.000 0.480 119 I N -1.029 119.508 120.570 -0.055 0.000 2.910 119 I HA 0.811 4.982 4.170 0.002 0.000 0.310 119 I C -0.376 175.731 176.117 -0.015 0.000 1.043 119 I CA -1.103 60.179 61.300 -0.031 0.000 1.053 119 I CB 2.167 40.157 38.000 -0.017 0.000 1.242 119 I HN 0.645 nan 8.210 nan 0.000 0.452 120 D N 2.704 123.103 120.400 -0.002 0.000 2.511 120 D HA 0.404 5.045 4.640 0.002 0.000 0.276 120 D C 1.111 177.414 176.300 0.005 0.000 1.220 120 D CA -0.285 53.717 54.000 0.003 0.000 1.077 120 D CB 0.611 41.417 40.800 0.011 0.000 1.126 120 D HN 0.669 nan 8.370 nan 0.000 0.583 121 A N -0.690 122.134 122.820 0.007 0.000 2.070 121 A HA -0.152 4.169 4.320 0.002 0.000 0.220 121 A C 1.501 179.091 177.584 0.010 0.000 1.159 121 A CA 1.145 53.187 52.037 0.008 0.000 0.656 121 A CB -0.645 18.359 19.000 0.007 0.000 0.800 121 A HN 0.553 nan 8.150 nan 0.000 0.453 122 E N -1.229 118.978 120.200 0.012 0.000 2.479 122 E HA 0.234 4.585 4.350 0.002 0.000 0.193 122 E C 1.149 177.758 176.600 0.016 0.000 1.049 122 E CA 0.676 57.084 56.400 0.014 0.000 0.870 122 E CB -0.537 29.172 29.700 0.014 0.000 0.944 122 E HN 0.915 nan 8.360 nan 0.000 0.492 123 G N 1.534 110.343 108.800 0.015 0.000 2.141 123 G HA2 -0.210 3.751 3.960 0.002 0.000 0.242 123 G HA3 -0.210 3.751 3.960 0.002 0.000 0.242 123 G C -0.130 174.780 174.900 0.016 0.000 0.982 123 G CA -0.118 44.992 45.100 0.016 0.000 0.662 123 G HN 0.199 nan 8.290 nan 0.000 0.527 124 N N 1.153 119.864 118.700 0.019 0.000 2.456 124 N HA 0.415 5.156 4.740 0.002 0.000 0.296 124 N C -0.531 174.997 175.510 0.030 0.000 1.102 124 N CA -0.635 52.432 53.050 0.029 0.000 0.924 124 N CB 0.996 39.503 38.487 0.035 0.000 1.186 124 N HN 0.107 nan 8.380 nan 0.000 0.492 125 D N 0.437 120.867 120.400 0.050 0.000 2.525 125 D HA 0.035 4.677 4.640 0.002 0.000 0.235 125 D C -0.185 176.162 176.300 0.077 0.000 1.137 125 D CA 0.500 54.524 54.000 0.040 0.000 0.868 125 D CB 0.728 41.619 40.800 0.150 0.000 1.180 125 D HN 0.027 nan 8.370 nan 0.000 0.465 126 V N 3.148 123.040 119.914 -0.036 0.000 2.444 126 V HA 0.250 4.371 4.120 0.002 0.000 0.294 126 V C -0.749 175.298 176.094 -0.078 0.000 1.022 126 V CA -0.783 61.528 62.300 0.019 0.000 0.850 126 V CB 0.753 32.568 31.823 -0.013 0.000 0.992 126 V HN 0.354 nan 8.190 nan 0.000 0.426 127 Y N 2.440 122.732 120.300 -0.013 0.000 2.420 127 Y HA 0.830 5.382 4.550 0.003 0.000 0.334 127 Y C 0.437 176.329 175.900 -0.013 0.000 1.094 127 Y CA -0.523 57.568 58.100 -0.014 0.000 1.126 127 Y CB 2.125 40.578 38.460 -0.011 0.000 1.217 127 Y HN 0.733 nan 8.280 nan 0.000 0.462 128 A N 2.955 125.848 122.820 0.121 0.000 2.469 128 A HA 0.790 5.111 4.320 0.002 0.000 0.299 128 A C -3.031 174.600 177.584 0.078 0.000 1.098 128 A CA -2.275 49.801 52.037 0.066 0.000 0.737 128 A CB 1.350 20.352 19.000 0.003 0.000 1.312 128 A HN 0.465 nan 8.150 nan 0.000 0.414 129 P HA 0.094 nan 4.420 nan 0.000 0.266 129 P C 0.496 177.849 177.300 0.088 0.000 1.195 129 P CA 0.058 63.209 63.100 0.086 0.000 0.768 129 P CB 0.205 31.945 31.700 0.066 0.000 0.838 130 F N 3.996 123.928 119.950 -0.030 0.000 2.154 130 F HA -0.268 4.260 4.527 0.002 0.000 0.301 130 F C 1.561 177.302 175.800 -0.099 0.000 1.087 130 F CA 1.908 59.867 58.000 -0.068 0.000 1.274 130 F CB -0.116 38.844 39.000 -0.067 0.000 1.009 130 F HN 0.316 nan 8.300 nan 0.000 0.485 131 N N -0.221 118.572 118.700 0.154 0.000 2.313 131 N HA -0.021 4.720 4.740 0.002 0.000 0.207 131 N C 0.787 176.277 175.510 -0.032 0.000 1.141 131 N CA 0.755 53.826 53.050 0.036 0.000 0.830 131 N CB -0.662 37.882 38.487 0.094 0.000 1.008 131 N HN 0.345 nan 8.380 nan 0.000 0.481 132 S N -1.139 114.529 115.700 -0.054 0.000 2.512 132 S HA 0.175 4.647 4.470 0.002 0.000 0.216 132 S C 1.441 176.000 174.600 -0.069 0.000 1.006 132 S CA -0.362 57.814 58.200 -0.040 0.000 0.915 132 S CB -0.137 63.055 63.200 -0.014 0.000 0.824 132 S HN 0.057 nan 8.310 nan 0.000 0.497 133 L N 1.162 122.303 121.223 -0.136 0.000 2.056 133 L HA 0.378 4.720 4.340 0.002 0.000 0.207 133 L C 0.672 177.488 176.870 -0.090 0.000 1.078 133 L CA 1.448 56.203 54.840 -0.140 0.000 0.749 133 L CB -0.496 41.420 42.059 -0.237 0.000 0.901 133 L HN 0.377 nan 8.230 nan 0.000 0.433 134 L N -0.899 120.265 121.223 -0.098 0.000 2.393 134 L HA 0.406 4.747 4.340 0.002 0.000 0.260 134 L C -2.390 174.524 176.870 0.073 0.000 1.002 134 L CA -1.948 52.909 54.840 0.028 0.000 0.818 134 L CB 2.067 44.200 42.059 0.123 0.000 1.369 134 L HN -0.196 nan 8.230 nan 0.000 0.412 135 P HA 0.127 nan 4.420 nan 0.000 0.262 135 P C -1.218 176.221 177.300 0.231 0.000 1.199 135 P CA 0.315 63.503 63.100 0.147 0.000 0.763 135 P CB 0.599 32.376 31.700 0.128 0.000 0.790 136 M N 2.245 121.936 119.600 0.152 0.000 2.591 136 M HA 0.317 4.799 4.480 0.002 0.000 0.306 136 M C -0.205 176.173 176.300 0.129 0.000 1.190 136 M CA -1.327 54.082 55.300 0.182 0.000 0.889 136 M CB 2.642 35.292 32.600 0.082 0.000 1.728 136 M HN -0.028 nan 8.290 nan 0.000 0.458 137 V N 1.213 121.221 119.914 0.157 0.000 2.715 137 V HA 0.158 4.280 4.120 0.002 0.000 0.299 137 V C 0.342 176.471 176.094 0.058 0.000 1.054 137 V CA -0.152 62.229 62.300 0.134 0.000 1.077 137 V CB 1.397 33.348 31.823 0.214 0.000 0.972 137 V HN 0.905 nan 8.190 nan 0.000 0.484 138 S N 5.558 121.245 115.700 -0.022 0.000 2.554 138 S HA 0.380 4.851 4.470 0.002 0.000 0.278 138 S C -1.124 173.197 174.600 -0.466 0.000 1.242 138 S CA -1.441 56.651 58.200 -0.180 0.000 1.051 138 S CB 1.447 64.578 63.200 -0.115 0.000 0.986 138 S HN 0.656 nan 8.310 nan 0.000 0.502 139 P HA -0.076 nan 4.420 nan 0.000 0.222 139 P C 0.608 177.412 177.300 -0.828 0.000 1.147 139 P CA 0.861 62.960 63.100 -1.669 0.000 0.790 139 P CB -0.044 30.852 31.700 -1.339 0.000 0.780 140 N N 0.301 118.791 118.700 -0.350 0.000 2.443 140 N HA -0.092 4.649 4.740 0.002 0.000 0.184 140 N C 0.813 176.271 175.510 -0.088 0.000 1.037 140 N CA 1.011 53.987 53.050 -0.123 0.000 0.896 140 N CB -0.418 38.037 38.487 -0.054 0.000 0.959 140 N HN 0.245 nan 8.380 nan 0.000 0.442 141 D N -0.438 119.911 120.400 -0.085 0.000 2.388 141 D HA 0.096 4.738 4.640 0.002 0.000 0.221 141 D C -0.113 176.333 176.300 0.244 0.000 1.133 141 D CA -0.119 53.917 54.000 0.060 0.000 0.831 141 D CB 0.015 40.852 40.800 0.061 0.000 0.962 141 D HN 0.192 nan 8.370 nan 0.000 0.502 142 F N 1.024 120.988 119.950 0.023 0.000 2.456 142 F HA 0.180 4.708 4.527 0.002 0.000 0.358 142 F C 0.718 176.553 175.800 0.058 0.000 1.095 142 F CA -0.583 57.439 58.000 0.036 0.000 1.216 142 F CB 1.390 40.404 39.000 0.024 0.000 1.125 142 F HN -0.360 nan 8.300 nan 0.000 0.549 143 V N 5.394 125.459 119.914 0.252 0.000 2.334 143 V HA 0.237 4.358 4.120 0.002 0.000 0.281 143 V C -0.208 176.043 176.094 0.262 0.000 1.016 143 V CA -0.585 61.843 62.300 0.214 0.000 0.832 143 V CB 1.338 33.250 31.823 0.148 0.000 0.999 143 V HN 0.422 nan 8.190 nan 0.000 0.439 144 V N 4.150 124.170 119.914 0.176 0.000 2.483 144 V HA 0.770 4.891 4.120 0.002 0.000 0.295 144 V C 0.209 176.269 176.094 -0.058 0.000 1.035 144 V CA 0.021 62.346 62.300 0.041 0.000 0.896 144 V CB 1.612 33.451 31.823 0.026 0.000 0.986 144 V HN 0.867 nan 8.190 nan 0.000 0.447 145 S N 1.988 117.484 115.700 -0.341 0.000 2.973 145 S HA 0.997 5.468 4.470 0.002 0.000 0.317 145 S C -0.257 173.989 174.600 -0.589 0.000 1.196 145 S CA 0.262 58.186 58.200 -0.459 0.000 0.894 145 S CB 1.702 64.520 63.200 -0.637 0.000 1.292 145 S HN 1.762 nan 8.310 nan 0.000 0.614 146 G N -0.383 107.973 108.800 -0.739 0.000 2.362 146 G HA2 0.227 4.189 3.960 0.002 0.000 0.288 146 G HA3 0.227 4.189 3.960 0.002 0.000 0.288 146 G C -2.136 172.374 174.900 -0.650 0.000 1.305 146 G CA -0.604 44.027 45.100 -0.782 0.000 0.910 146 G HN 0.579 nan 8.290 nan 0.000 0.518 147 W N -0.017 121.181 121.300 -0.171 0.000 2.799 147 W HA 0.729 5.390 4.660 0.002 0.000 0.349 147 W C -0.969 175.440 176.519 -0.183 0.000 1.100 147 W CA -0.367 56.906 57.345 -0.120 0.000 1.174 147 W CB 2.415 31.864 29.460 -0.020 0.000 1.427 147 W HN 0.591 nan 8.180 nan 0.000 0.547 148 D N 1.169 121.634 120.400 0.109 0.000 2.836 148 D HA 0.133 4.774 4.640 0.002 0.000 0.215 148 D C 0.594 176.889 176.300 -0.007 0.000 1.255 148 D CA -0.399 53.590 54.000 -0.018 0.000 0.822 148 D CB 2.143 42.907 40.800 -0.060 0.000 1.656 148 D HN 0.410 nan 8.370 nan 0.000 0.511 149 I N 0.365 120.903 120.570 -0.054 0.000 3.083 149 I HA 0.072 4.243 4.170 0.002 0.000 0.273 149 I C 0.342 176.406 176.117 -0.088 0.000 1.297 149 I CA 0.350 61.607 61.300 -0.071 0.000 1.452 149 I CB -0.242 37.662 38.000 -0.160 0.000 1.078 149 I HN 0.026 nan 8.210 nan 0.000 0.484 150 N N 2.150 120.805 118.700 -0.074 0.000 2.362 150 N HA 0.172 4.914 4.740 0.002 0.000 0.298 150 N C 0.461 175.947 175.510 -0.039 0.000 1.048 150 N CA -0.694 52.318 53.050 -0.063 0.000 0.858 150 N CB 0.964 39.410 38.487 -0.068 0.000 1.218 150 N HN 0.167 nan 8.380 nan 0.000 0.488 151 N N 2.300 120.984 118.700 -0.027 0.000 2.398 151 N HA 0.095 4.836 4.740 0.002 0.000 0.188 151 N C -0.191 175.309 175.510 -0.017 0.000 1.122 151 N CA -0.306 52.735 53.050 -0.016 0.000 0.866 151 N CB 0.002 38.486 38.487 -0.006 0.000 0.970 151 N HN 0.474 nan 8.380 nan 0.000 0.462 152 A N 1.009 123.815 122.820 -0.024 0.000 2.540 152 A HA 0.178 4.500 4.320 0.002 0.000 0.239 152 A C 0.175 177.749 177.584 -0.017 0.000 1.061 152 A CA -0.214 51.811 52.037 -0.020 0.000 0.758 152 A CB -0.303 18.677 19.000 -0.033 0.000 0.991 152 A HN 0.629 nan 8.150 nan 0.000 0.502 153 D N 1.252 121.653 120.400 0.002 0.000 2.384 153 D HA 0.178 4.820 4.640 0.002 0.000 0.244 153 D C 0.580 176.886 176.300 0.009 0.000 1.251 153 D CA -0.620 53.387 54.000 0.011 0.000 0.961 153 D CB 0.240 41.062 40.800 0.037 0.000 1.116 153 D HN 0.148 nan 8.370 nan 0.000 0.484 154 L N -0.345 120.887 121.223 0.015 0.000 2.362 154 L HA -0.038 4.303 4.340 0.002 0.000 0.219 154 L C 1.687 178.577 176.870 0.033 0.000 1.134 154 L CA 1.144 55.988 54.840 0.006 0.000 0.807 154 L CB -1.373 40.686 42.059 0.000 0.000 0.927 154 L HN 0.564 nan 8.230 nan 0.000 0.447 155 Y N 0.598 120.871 120.300 -0.045 0.000 2.184 155 Y HA -0.153 4.398 4.550 0.002 0.000 0.290 155 Y C 2.297 178.173 175.900 -0.040 0.000 1.129 155 Y CA 1.543 59.614 58.100 -0.049 0.000 1.144 155 Y CB -0.069 38.362 38.460 -0.049 0.000 0.995 155 Y HN 0.298 nan 8.280 nan 0.000 0.513 156 E N 0.220 120.335 120.200 -0.141 0.000 2.153 156 E HA -0.186 4.166 4.350 0.002 0.000 0.194 156 E C 2.320 178.808 176.600 -0.187 0.000 0.988 156 E CA 0.944 57.218 56.400 -0.210 0.000 0.811 156 E CB -0.283 29.381 29.700 -0.060 0.000 0.746 156 E HN 0.574 nan 8.360 nan 0.000 0.466 157 A N 1.209 123.955 122.820 -0.123 0.000 1.902 157 A HA -0.173 4.149 4.320 0.002 0.000 0.217 157 A C 2.171 179.683 177.584 -0.121 0.000 1.181 157 A CA 1.232 53.210 52.037 -0.099 0.000 0.623 157 A CB -0.391 18.567 19.000 -0.069 0.000 0.818 157 A HN 0.128 nan 8.150 nan 0.000 0.443 158 M N -0.945 118.565 119.600 -0.151 0.000 2.117 158 M HA -0.232 4.250 4.480 0.002 0.000 0.262 158 M C 2.483 178.675 176.300 -0.180 0.000 1.065 158 M CA 1.690 56.901 55.300 -0.148 0.000 1.114 158 M CB -0.486 32.029 32.600 -0.141 0.000 1.361 158 M HN 0.515 nan 8.290 nan 0.000 0.408 159 Q N -0.409 119.214 119.800 -0.295 0.000 2.061 159 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 159 Q C 2.107 178.027 176.000 -0.133 0.000 0.984 159 Q CA 1.633 57.290 55.803 -0.244 0.000 0.846 159 Q CB -0.307 28.223 28.738 -0.346 0.000 0.902 159 Q HN 0.458 nan 8.270 nan 0.000 0.421 160 R N 0.208 120.632 120.500 -0.127 0.000 2.081 160 R HA -0.107 4.235 4.340 0.002 0.000 0.235 160 R C 2.184 178.450 176.300 -0.057 0.000 1.131 160 R CA 1.694 57.745 56.100 -0.081 0.000 0.960 160 R CB -0.025 30.229 30.300 -0.077 0.000 0.856 160 R HN 0.069 nan 8.270 nan 0.000 0.436 161 S N 0.705 116.369 115.700 -0.060 0.000 2.402 161 S HA -0.090 4.381 4.470 0.002 0.000 0.229 161 S C 0.167 174.751 174.600 -0.026 0.000 1.021 161 S CA 0.951 59.128 58.200 -0.037 0.000 0.974 161 S CB 0.009 63.185 63.200 -0.041 0.000 0.800 161 S HN 0.430 nan 8.310 nan 0.000 0.484 162 Q N -0.618 119.161 119.800 -0.034 0.000 2.468 162 Q HA -0.164 4.177 4.340 0.002 0.000 0.289 162 Q C 0.471 176.466 176.000 -0.008 0.000 1.299 162 Q CA 0.335 56.129 55.803 -0.015 0.000 0.838 162 Q CB -2.095 26.638 28.738 -0.008 0.000 1.195 162 Q HN 0.389 nan 8.270 nan 0.000 0.456 163 V N -0.835 119.067 119.914 -0.019 0.000 2.581 163 V HA 0.056 4.177 4.120 0.002 0.000 0.240 163 V C 1.096 177.176 176.094 -0.023 0.000 1.054 163 V CA 1.055 63.346 62.300 -0.015 0.000 1.076 163 V CB 0.198 32.009 31.823 -0.020 0.000 0.748 163 V HN 0.303 nan 8.190 nan 0.000 0.474 164 L N 0.457 121.651 121.223 -0.049 0.000 2.379 164 L HA 0.345 4.687 4.340 0.002 0.000 0.269 164 L C 0.421 177.259 176.870 -0.053 0.000 1.084 164 L CA -0.557 54.232 54.840 -0.084 0.000 0.802 164 L CB 0.423 42.394 42.059 -0.146 0.000 1.175 164 L HN 0.155 nan 8.230 nan 0.000 0.448 165 E N 0.783 120.945 120.200 -0.063 0.000 2.568 165 E HA -0.182 4.169 4.350 0.002 0.000 0.262 165 E C 0.400 177.024 176.600 0.040 0.000 0.961 165 E CA 0.535 56.956 56.400 0.035 0.000 0.945 165 E CB 0.454 30.218 29.700 0.107 0.000 0.924 165 E HN 0.454 nan 8.360 nan 0.000 0.467 166 Y N 3.820 124.128 120.300 0.013 0.000 2.114 166 Y HA -0.327 4.224 4.550 0.002 0.000 0.282 166 Y C 1.927 177.849 175.900 0.036 0.000 1.165 166 Y CA 2.662 60.774 58.100 0.019 0.000 1.148 166 Y CB -0.089 38.387 38.460 0.027 0.000 0.972 166 Y HN 0.656 nan 8.280 nan 0.000 0.504 167 D N -0.503 119.928 120.400 0.052 0.000 2.144 167 D HA -0.194 4.447 4.640 0.002 0.000 0.199 167 D C 2.072 178.333 176.300 -0.064 0.000 0.984 167 D CA 1.196 55.192 54.000 -0.007 0.000 0.834 167 D CB -0.334 40.554 40.800 0.147 0.000 0.955 167 D HN 0.367 nan 8.370 nan 0.000 0.465 168 L N 0.521 121.694 121.223 -0.084 0.000 2.056 168 L HA -0.119 4.223 4.340 0.002 0.000 0.207 168 L C 2.070 178.825 176.870 -0.192 0.000 1.078 168 L CA 1.692 56.398 54.840 -0.224 0.000 0.749 168 L CB -0.735 40.944 42.059 -0.633 0.000 0.901 168 L HN 0.109 nan 8.230 nan 0.000 0.433 169 Q N -1.033 118.653 119.800 -0.191 0.000 2.096 169 Q HA -0.240 4.102 4.340 0.002 0.000 0.204 169 Q C 2.130 178.086 176.000 -0.075 0.000 0.982 169 Q CA 1.624 57.358 55.803 -0.115 0.000 0.850 169 Q CB -0.230 28.432 28.738 -0.127 0.000 0.901 169 Q HN 0.581 nan 8.270 nan 0.000 0.422 170 Q N 0.396 120.060 119.800 -0.226 0.000 2.119 170 Q HA -0.085 4.257 4.340 0.002 0.000 0.201 170 Q C 1.901 177.814 176.000 -0.145 0.000 0.972 170 Q CA 1.220 56.897 55.803 -0.210 0.000 0.847 170 Q CB -0.151 28.401 28.738 -0.310 0.000 0.903 170 Q HN 0.378 nan 8.270 nan 0.000 0.433 171 R N -0.030 120.404 120.500 -0.111 0.000 2.189 171 R HA 0.059 4.400 4.340 0.002 0.000 0.218 171 R C 1.970 178.216 176.300 -0.089 0.000 1.074 171 R CA 0.549 56.601 56.100 -0.080 0.000 0.991 171 R CB 0.014 30.293 30.300 -0.035 0.000 0.883 171 R HN 0.197 nan 8.270 nan 0.000 0.457 172 L N 0.286 121.456 121.223 -0.088 0.000 2.585 172 L HA 0.082 4.423 4.340 0.002 0.000 0.226 172 L C 2.239 179.062 176.870 -0.078 0.000 1.113 172 L CA 0.112 54.908 54.840 -0.073 0.000 0.876 172 L CB -0.099 41.928 42.059 -0.053 0.000 1.072 172 L HN 0.076 nan 8.230 nan 0.000 0.468 173 K N 1.490 121.804 120.400 -0.142 0.000 2.015 173 K HA -0.277 4.044 4.320 0.002 0.000 0.216 173 K C 2.138 178.551 176.600 -0.312 0.000 1.052 173 K CA 1.985 58.051 56.287 -0.368 0.000 0.937 173 K CB -0.119 31.983 32.500 -0.665 0.000 0.719 173 K HN 0.276 nan 8.250 nan 0.000 0.446 174 A N 1.171 123.851 122.820 -0.232 0.000 1.883 174 A HA -0.228 4.093 4.320 0.002 0.000 0.217 174 A C 1.982 179.494 177.584 -0.121 0.000 1.186 174 A CA 2.067 54.002 52.037 -0.171 0.000 0.624 174 A CB -0.437 18.480 19.000 -0.138 0.000 0.822 174 A HN 0.399 nan 8.150 nan 0.000 0.444 175 K N -1.139 119.198 120.400 -0.105 0.000 2.007 175 K HA 0.003 4.324 4.320 0.002 0.000 0.206 175 K C 2.125 178.701 176.600 -0.039 0.000 1.047 175 K CA 1.356 57.598 56.287 -0.075 0.000 0.937 175 K CB -0.270 32.178 32.500 -0.086 0.000 0.718 175 K HN 0.361 nan 8.250 nan 0.000 0.438 176 M N 0.954 120.542 119.600 -0.020 0.000 2.213 176 M HA -0.103 4.378 4.480 0.002 0.000 0.263 176 M C 2.062 178.391 176.300 0.047 0.000 1.062 176 M CA 1.404 56.720 55.300 0.027 0.000 1.105 176 M CB -0.830 31.817 32.600 0.078 0.000 1.385 176 M HN 0.003 nan 8.290 nan 0.000 0.417 177 S N 0.859 116.573 115.700 0.023 0.000 2.442 177 S HA -0.001 4.470 4.470 0.002 0.000 0.236 177 S C 1.894 176.499 174.600 0.008 0.000 1.007 177 S CA 0.804 59.023 58.200 0.031 0.000 0.965 177 S CB -0.225 62.937 63.200 -0.064 0.000 0.773 177 S HN 0.458 nan 8.310 nan 0.000 0.504 178 L N 1.031 122.248 121.223 -0.010 0.000 2.509 178 L HA 0.140 4.481 4.340 0.002 0.000 0.222 178 L C -0.031 176.836 176.870 -0.005 0.000 1.123 178 L CA 0.102 54.935 54.840 -0.011 0.000 0.856 178 L CB -0.047 42.000 42.059 -0.020 0.000 0.985 178 L HN 0.076 nan 8.230 nan 0.000 0.456 179 V N 1.535 121.449 119.914 -0.001 0.000 2.389 179 V HA 0.149 4.270 4.120 0.002 0.000 0.264 179 V C 0.017 176.101 176.094 -0.016 0.000 1.049 179 V CA -0.296 61.998 62.300 -0.009 0.000 0.932 179 V CB 0.614 32.432 31.823 -0.009 0.000 1.011 179 V HN 0.197 nan 8.190 nan 0.000 0.475 180 K N 5.801 126.185 120.400 -0.026 0.000 2.376 180 K HA 0.534 4.855 4.320 0.002 0.000 0.257 180 K C -2.753 173.813 176.600 -0.056 0.000 0.939 180 K CA -1.775 54.494 56.287 -0.030 0.000 0.809 180 K CB 2.084 34.574 32.500 -0.017 0.000 1.121 180 K HN 0.360 nan 8.250 nan 0.000 0.425 181 P HA 0.065 nan 4.420 nan 0.000 0.268 181 P C -0.558 176.707 177.300 -0.058 0.000 1.205 181 P CA -0.216 62.835 63.100 -0.082 0.000 0.771 181 P CB 0.499 32.164 31.700 -0.057 0.000 0.858 182 L N 4.886 126.047 121.223 -0.104 0.000 2.452 182 L HA 0.285 4.627 4.340 0.002 0.000 0.267 182 L C -1.727 175.222 176.870 0.131 0.000 1.188 182 L CA -1.958 52.864 54.840 -0.030 0.000 0.821 182 L CB -0.057 41.895 42.059 -0.178 0.000 1.102 182 L HN 0.271 nan 8.230 nan 0.000 0.470 183 P HA 0.040 nan 4.420 nan 0.000 0.269 183 P C -0.664 176.787 177.300 0.252 0.000 1.215 183 P CA -0.086 63.104 63.100 0.150 0.000 0.780 183 P CB 1.607 33.367 31.700 0.101 0.000 0.898 184 S N 1.128 116.929 115.700 0.167 0.000 2.841 184 S HA 0.599 5.071 4.470 0.002 0.000 0.318 184 S C -0.452 174.161 174.600 0.022 0.000 1.127 184 S CA -0.970 57.321 58.200 0.152 0.000 0.883 184 S CB 0.616 63.923 63.200 0.178 0.000 1.271 184 S HN 0.281 nan 8.310 nan 0.000 0.567 185 I N 2.455 123.010 120.570 -0.025 0.000 2.304 185 I HA 0.295 4.466 4.170 0.002 0.000 0.291 185 I C -1.150 174.903 176.117 -0.106 0.000 1.018 185 I CA -0.339 60.833 61.300 -0.215 0.000 1.260 185 I CB 0.863 38.585 38.000 -0.464 0.000 1.390 185 I HN 0.591 nan 8.210 nan 0.000 0.475 186 Y N 7.646 127.843 120.300 -0.173 0.000 2.464 186 Y HA 0.393 4.944 4.550 0.002 0.000 0.326 186 Y C -1.179 174.823 175.900 0.170 0.000 0.969 186 Y CA -0.765 57.320 58.100 -0.025 0.000 1.270 186 Y CB 0.676 39.156 38.460 0.033 0.000 1.103 186 Y HN 0.429 nan 8.280 nan 0.000 0.491 187 Y N 8.517 128.750 120.300 -0.112 0.000 2.595 187 Y HA 0.211 4.762 4.550 0.002 0.000 0.336 187 Y C -1.681 174.115 175.900 -0.173 0.000 0.996 187 Y CA -2.556 55.484 58.100 -0.101 0.000 1.260 187 Y CB 0.991 39.540 38.460 0.147 0.000 1.108 187 Y HN 0.653 nan 8.280 nan 0.000 0.509 188 P HA -0.292 nan 4.420 nan 0.000 0.219 188 P C 0.996 178.284 177.300 -0.019 0.000 1.158 188 P CA 1.802 64.682 63.100 -0.366 0.000 0.895 188 P CB 0.314 31.837 31.700 -0.294 0.000 0.792 189 D N -2.695 117.687 120.400 -0.031 0.000 2.348 189 D HA -0.094 4.547 4.640 0.002 0.000 0.216 189 D C 1.108 177.267 176.300 -0.235 0.000 0.970 189 D CA 0.566 54.469 54.000 -0.162 0.000 0.889 189 D CB -0.461 40.153 40.800 -0.311 0.000 0.912 189 D HN 0.122 nan 8.370 nan 0.000 0.524 190 F N 0.274 120.271 119.950 0.078 0.000 2.743 190 F HA 0.227 4.756 4.527 0.002 0.000 0.297 190 F C 1.160 177.031 175.800 0.118 0.000 1.131 190 F CA 0.081 58.142 58.000 0.103 0.000 1.426 190 F CB -0.036 39.042 39.000 0.131 0.000 1.116 190 F HN -0.025 nan 8.300 nan 0.000 0.583 191 I N -3.278 117.453 120.570 0.269 0.000 3.206 191 I HA 0.817 4.988 4.170 0.002 0.000 0.313 191 I C 0.001 176.195 176.117 0.129 0.000 1.103 191 I CA -1.920 59.507 61.300 0.212 0.000 0.985 191 I CB 1.130 39.283 38.000 0.255 0.000 1.240 191 I HN -0.262 nan 8.210 nan 0.000 0.464 192 A N 1.434 124.295 122.820 0.069 0.000 2.561 192 A HA 0.421 4.742 4.320 0.002 0.000 0.234 192 A C 1.346 178.933 177.584 0.004 0.000 1.055 192 A CA 0.475 52.506 52.037 -0.010 0.000 0.756 192 A CB 0.149 19.081 19.000 -0.114 0.000 0.986 192 A HN 1.152 nan 8.150 nan 0.000 0.505 193 A N 2.458 125.268 122.820 -0.018 0.000 2.019 193 A HA -0.181 4.140 4.320 0.002 0.000 0.219 193 A C 1.639 179.218 177.584 -0.008 0.000 1.164 193 A CA 1.851 53.894 52.037 0.010 0.000 0.644 193 A CB -0.799 18.197 19.000 -0.007 0.000 0.805 193 A HN 1.143 nan 8.150 nan 0.000 0.449 194 N N -0.440 118.194 118.700 -0.110 0.000 2.609 194 N HA -0.110 4.632 4.740 0.002 0.000 0.190 194 N C 1.075 176.560 175.510 -0.041 0.000 1.157 194 N CA 0.932 53.900 53.050 -0.136 0.000 0.918 194 N CB -0.292 37.915 38.487 -0.466 0.000 0.978 194 N HN 0.452 nan 8.380 nan 0.000 0.448 195 Q N -0.094 119.697 119.800 -0.015 0.000 2.392 195 Q HA -0.003 4.339 4.340 0.002 0.000 0.203 195 Q C 0.708 176.699 176.000 -0.016 0.000 0.917 195 Q CA 0.349 56.157 55.803 0.008 0.000 0.939 195 Q CB 0.003 28.751 28.738 0.017 0.000 1.063 195 Q HN 0.544 nan 8.270 nan 0.000 0.516 196 D N 1.992 122.430 120.400 0.063 0.000 2.126 196 D HA -0.255 4.386 4.640 0.002 0.000 0.190 196 D C 1.745 178.048 176.300 0.004 0.000 1.001 196 D CA 1.698 55.753 54.000 0.092 0.000 0.841 196 D CB 0.097 40.979 40.800 0.136 0.000 0.949 196 D HN 0.336 nan 8.370 nan 0.000 0.446 197 E N -0.327 119.885 120.200 0.020 0.000 2.209 197 E HA -0.245 4.107 4.350 0.002 0.000 0.196 197 E C 2.186 178.770 176.600 -0.026 0.000 0.993 197 E CA 0.573 56.979 56.400 0.010 0.000 0.819 197 E CB -0.079 29.640 29.700 0.032 0.000 0.745 197 E HN 0.224 nan 8.360 nan 0.000 0.477 198 R N 0.165 120.631 120.500 -0.057 0.000 2.153 198 R HA 0.061 4.402 4.340 0.002 0.000 0.218 198 R C 0.215 176.426 176.300 -0.149 0.000 1.072 198 R CA 0.656 56.706 56.100 -0.084 0.000 0.990 198 R CB 0.024 30.280 30.300 -0.075 0.000 0.889 198 R HN 0.043 nan 8.270 nan 0.000 0.452 199 A N 1.933 124.602 122.820 -0.251 0.000 2.410 199 A HA 0.089 4.410 4.320 0.002 0.000 0.292 199 A C -0.169 177.341 177.584 -0.124 0.000 1.232 199 A CA -0.246 51.601 52.037 -0.315 0.000 0.893 199 A CB -0.454 18.091 19.000 -0.758 0.000 1.131 199 A HN 0.738 nan 8.150 nan 0.000 0.530 200 N N 1.282 119.937 118.700 -0.074 0.000 2.217 200 N HA 0.064 4.805 4.740 0.002 0.000 0.239 200 N C -0.486 175.021 175.510 -0.005 0.000 1.330 200 N CA -0.360 52.677 53.050 -0.021 0.000 0.838 200 N CB 0.425 38.902 38.487 -0.016 0.000 1.287 200 N HN 0.559 nan 8.380 nan 0.000 0.498 201 N N 1.041 119.736 118.700 -0.008 0.000 2.733 201 N HA 0.252 4.993 4.740 0.002 0.000 0.271 201 N C -1.488 174.042 175.510 0.034 0.000 1.720 201 N CA -0.372 52.687 53.050 0.014 0.000 0.803 201 N CB 0.755 39.245 38.487 0.006 0.000 1.208 201 N HN 0.177 nan 8.380 nan 0.000 0.498 202 C N 1.387 120.715 119.300 0.047 0.000 2.493 202 C HA 0.443 4.905 4.460 0.002 0.000 0.326 202 C C 1.991 177.007 174.990 0.043 0.000 1.200 202 C CA -0.795 58.258 59.018 0.058 0.000 1.739 202 C CB 0.714 28.514 27.740 0.100 0.000 2.300 202 C HN 0.664 nan 8.230 nan 0.000 0.500 203 I N 0.376 120.951 120.570 0.009 0.000 3.462 203 I HA 0.105 4.276 4.170 0.002 0.000 0.290 203 I C 0.821 176.919 176.117 -0.031 0.000 1.236 203 I CA 0.580 61.880 61.300 0.001 0.000 1.418 203 I CB -0.292 37.704 38.000 -0.007 0.000 1.102 203 I HN 0.707 nan 8.210 nan 0.000 0.441 204 N N 3.728 122.355 118.700 -0.121 0.000 3.188 204 N HA 0.289 5.030 4.740 0.002 0.000 0.279 204 N C -0.858 174.688 175.510 0.060 0.000 1.213 204 N CA -0.068 52.905 53.050 -0.128 0.000 1.138 204 N CB 0.487 38.712 38.487 -0.436 0.000 1.417 204 N HN 0.436 nan 8.380 nan 0.000 0.526 205 L N 0.737 122.012 121.223 0.087 0.000 2.334 205 L HA 0.365 4.706 4.340 0.002 0.000 0.276 205 L C 0.276 177.201 176.870 0.093 0.000 1.014 205 L CA -1.199 53.694 54.840 0.088 0.000 0.815 205 L CB 1.497 43.599 42.059 0.072 0.000 1.268 205 L HN 0.281 nan 8.230 nan 0.000 0.428 206 D N 0.173 120.620 120.400 0.079 0.000 2.447 206 D HA 0.002 4.644 4.640 0.002 0.000 0.265 206 D C 0.942 177.274 176.300 0.054 0.000 1.250 206 D CA -0.485 53.555 54.000 0.067 0.000 1.046 206 D CB 0.408 41.241 40.800 0.055 0.000 1.095 206 D HN 0.702 nan 8.370 nan 0.000 0.555 207 E N -0.201 120.026 120.200 0.045 0.000 2.171 207 E HA -0.273 4.079 4.350 0.002 0.000 0.197 207 E C 1.047 177.668 176.600 0.035 0.000 0.997 207 E CA 1.076 57.498 56.400 0.037 0.000 0.810 207 E CB -0.372 29.346 29.700 0.030 0.000 0.738 207 E HN 0.394 nan 8.360 nan 0.000 0.467 208 K N 0.161 120.582 120.400 0.035 0.000 2.437 208 K HA 0.133 4.455 4.320 0.002 0.000 0.198 208 K C 0.663 177.285 176.600 0.037 0.000 1.024 208 K CA 0.360 56.666 56.287 0.033 0.000 1.148 208 K CB 0.517 33.035 32.500 0.029 0.000 0.860 208 K HN 0.359 nan 8.250 nan 0.000 0.515 209 G N 1.973 110.799 108.800 0.043 0.000 2.198 209 G HA2 -0.232 3.730 3.960 0.002 0.000 0.260 209 G HA3 -0.232 3.730 3.960 0.002 0.000 0.260 209 G C -0.505 174.428 174.900 0.055 0.000 1.025 209 G CA -0.162 44.967 45.100 0.048 0.000 0.769 209 G HN 0.314 nan 8.290 nan 0.000 0.507 210 N N -0.488 118.247 118.700 0.057 0.000 2.361 210 N HA 0.471 5.213 4.740 0.002 0.000 0.302 210 N C 0.505 176.061 175.510 0.077 0.000 1.074 210 N CA -0.535 52.554 53.050 0.064 0.000 0.850 210 N CB 2.089 40.608 38.487 0.052 0.000 1.228 210 N HN 0.025 nan 8.380 nan 0.000 0.491 211 V N 1.097 121.069 119.914 0.096 0.000 2.644 211 V HA 0.051 4.172 4.120 0.002 0.000 0.305 211 V C 0.949 177.088 176.094 0.076 0.000 1.053 211 V CA 0.700 63.065 62.300 0.109 0.000 1.186 211 V CB 0.576 32.488 31.823 0.149 0.000 0.895 211 V HN 0.723 nan 8.190 nan 0.000 0.490 212 T N 2.224 116.833 114.554 0.092 0.000 2.916 212 T HA 0.415 4.766 4.350 0.002 0.000 0.305 212 T C 0.538 175.298 174.700 0.101 0.000 1.119 212 T CA 0.089 62.234 62.100 0.075 0.000 1.008 212 T CB 1.798 70.716 68.868 0.083 0.000 1.129 212 T HN 0.890 nan 8.240 nan 0.000 0.480 213 T N 0.736 115.279 114.554 -0.018 0.000 3.122 213 T HA 0.307 4.658 4.350 0.002 0.000 0.250 213 T C 0.728 175.365 174.700 -0.104 0.000 1.067 213 T CA -0.324 61.650 62.100 -0.210 0.000 0.966 213 T CB -0.087 68.553 68.868 -0.381 0.000 1.002 213 T HN 0.527 nan 8.240 nan 0.000 0.542 214 R N 0.738 121.243 120.500 0.009 0.000 2.459 214 R HA 0.483 4.825 4.340 0.002 0.000 0.281 214 R C 0.866 177.139 176.300 -0.045 0.000 1.050 214 R CA 0.740 56.830 56.100 -0.017 0.000 1.055 214 R CB 0.097 30.396 30.300 -0.002 0.000 1.045 214 R HN 0.400 nan 8.270 nan 0.000 0.495 215 G N 3.038 111.759 108.800 -0.132 0.000 2.204 215 G HA2 -0.254 3.708 3.960 0.002 0.000 0.244 215 G HA3 -0.254 3.708 3.960 0.002 0.000 0.244 215 G C 0.473 174.984 174.900 -0.648 0.000 1.062 215 G CA 0.360 45.299 45.100 -0.268 0.000 0.798 215 G HN 0.755 nan 8.290 nan 0.000 0.496 216 K N -1.142 119.056 120.400 -0.337 0.000 2.147 216 K HA -0.095 4.226 4.320 0.002 0.000 0.205 216 K C 2.008 178.556 176.600 -0.086 0.000 1.049 216 K CA 1.319 57.506 56.287 -0.167 0.000 0.936 216 K CB -0.059 32.483 32.500 0.070 0.000 0.722 216 K HN 0.657 nan 8.250 nan 0.000 0.446 217 W N 1.961 123.152 121.300 -0.182 0.000 2.388 217 W HA -0.140 4.522 4.660 0.002 0.000 0.294 217 W C 1.272 177.720 176.519 -0.118 0.000 1.212 217 W CA 1.300 58.574 57.345 -0.117 0.000 1.271 217 W CB -0.041 29.366 29.460 -0.090 0.000 1.126 217 W HN 0.031 nan 8.180 nan 0.000 0.535 218 T N -0.225 114.275 114.554 -0.089 0.000 2.821 218 T HA -0.199 4.152 4.350 0.002 0.000 0.267 218 T C 1.214 175.857 174.700 -0.097 0.000 1.046 218 T CA 1.835 63.875 62.100 -0.100 0.000 1.139 218 T CB -0.542 68.294 68.868 -0.053 0.000 0.871 218 T HN 0.357 nan 8.240 nan 0.000 0.454 219 H N 0.487 119.501 119.070 -0.093 0.000 2.353 219 H HA 0.045 4.603 4.556 0.002 0.000 0.300 219 H C 2.385 177.538 175.328 -0.292 0.000 1.090 219 H CA 0.663 56.621 56.048 -0.148 0.000 1.327 219 H CB -0.082 29.628 29.762 -0.086 0.000 1.383 219 H HN 0.078 nan 8.280 nan 0.000 0.508 220 L N 1.203 122.276 121.223 -0.251 0.000 2.012 220 L HA -0.210 4.131 4.340 0.002 0.000 0.210 220 L C 1.802 178.409 176.870 -0.438 0.000 1.073 220 L CA 1.737 56.315 54.840 -0.437 0.000 0.748 220 L CB -0.573 41.110 42.059 -0.626 0.000 0.891 220 L HN 0.372 nan 8.230 nan 0.000 0.431 221 Q N -0.244 119.281 119.800 -0.457 0.000 2.167 221 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 221 Q C 2.212 178.118 176.000 -0.157 0.000 0.970 221 Q CA 1.314 56.928 55.803 -0.314 0.000 0.855 221 Q CB -0.434 28.151 28.738 -0.255 0.000 0.911 221 Q HN 0.436 nan 8.270 nan 0.000 0.438 222 R N 1.091 121.519 120.500 -0.120 0.000 2.075 222 R HA -0.066 4.276 4.340 0.002 0.000 0.232 222 R C 2.025 178.307 176.300 -0.031 0.000 1.126 222 R CA 1.062 57.138 56.100 -0.040 0.000 0.963 222 R CB -0.532 29.765 30.300 -0.006 0.000 0.858 222 R HN 0.128 nan 8.270 nan 0.000 0.435 223 I N 0.948 121.427 120.570 -0.152 0.000 2.226 223 I HA -0.209 3.962 4.170 0.002 0.000 0.245 223 I C 2.184 178.305 176.117 0.007 0.000 1.100 223 I CA 1.437 62.642 61.300 -0.158 0.000 1.374 223 I CB -1.036 36.615 38.000 -0.581 0.000 1.057 223 I HN 0.237 nan 8.210 nan 0.000 0.413 224 R N 0.245 120.704 120.500 -0.069 0.000 2.091 224 R HA -0.199 4.142 4.340 0.002 0.000 0.238 224 R C 2.383 178.715 176.300 0.054 0.000 1.136 224 R CA 1.304 57.397 56.100 -0.011 0.000 0.959 224 R CB -0.385 29.868 30.300 -0.078 0.000 0.856 224 R HN 0.159 nan 8.270 nan 0.000 0.437 225 R N 1.340 121.864 120.500 0.041 0.000 2.092 225 R HA -0.098 4.243 4.340 0.002 0.000 0.231 225 R C 1.342 177.714 176.300 0.120 0.000 1.119 225 R CA 1.658 57.797 56.100 0.065 0.000 0.970 225 R CB -0.505 29.821 30.300 0.044 0.000 0.864 225 R HN 0.134 nan 8.270 nan 0.000 0.440 226 D N 0.092 120.600 120.400 0.180 0.000 2.123 226 D HA -0.147 4.494 4.640 0.002 0.000 0.196 226 D C 1.890 178.340 176.300 0.250 0.000 0.992 226 D CA 1.571 55.720 54.000 0.249 0.000 0.833 226 D CB -0.125 40.970 40.800 0.492 0.000 0.954 226 D HN 0.308 nan 8.370 nan 0.000 0.455 227 I N 0.674 121.422 120.570 0.296 0.000 2.179 227 I HA -0.290 3.882 4.170 0.002 0.000 0.242 227 I C 2.455 178.704 176.117 0.221 0.000 1.088 227 I CA 1.090 62.562 61.300 0.287 0.000 1.357 227 I CB -0.232 37.933 38.000 0.275 0.000 1.051 227 I HN -0.022 nan 8.210 nan 0.000 0.409 228 Q N 0.609 120.498 119.800 0.148 0.000 2.061 228 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 228 Q C 1.974 178.020 176.000 0.078 0.000 0.984 228 Q CA 1.940 57.798 55.803 0.092 0.000 0.846 228 Q CB -0.326 28.450 28.738 0.064 0.000 0.902 228 Q HN 0.578 nan 8.270 nan 0.000 0.421 229 N N -0.155 118.603 118.700 0.096 0.000 2.084 229 N HA -0.178 4.563 4.740 0.002 0.000 0.190 229 N C 1.629 177.185 175.510 0.076 0.000 1.030 229 N CA 1.000 54.095 53.050 0.074 0.000 0.849 229 N CB -0.207 38.330 38.487 0.083 0.000 1.012 229 N HN 0.134 nan 8.380 nan 0.000 0.423 230 F N 2.565 122.500 119.950 -0.024 0.000 2.095 230 F HA -0.176 4.353 4.527 0.002 0.000 0.298 230 F C 2.307 178.087 175.800 -0.034 0.000 1.104 230 F CA 1.477 59.444 58.000 -0.055 0.000 1.232 230 F CB -0.276 38.663 39.000 -0.101 0.000 0.987 230 F HN -0.149 nan 8.300 nan 0.000 0.475 231 K N 0.548 120.845 120.400 -0.172 0.000 2.009 231 K HA -0.272 4.049 4.320 0.002 0.000 0.210 231 K C 2.190 178.649 176.600 -0.235 0.000 1.049 231 K CA 2.140 58.270 56.287 -0.260 0.000 0.929 231 K CB -0.452 32.019 32.500 -0.049 0.000 0.714 231 K HN 0.639 nan 8.250 nan 0.000 0.440 232 E N 0.117 120.242 120.200 -0.125 0.000 2.150 232 E HA -0.200 4.151 4.350 0.002 0.000 0.193 232 E C 1.485 178.017 176.600 -0.113 0.000 0.985 232 E CA 1.251 57.594 56.400 -0.095 0.000 0.814 232 E CB -0.151 29.522 29.700 -0.045 0.000 0.752 232 E HN 0.426 nan 8.360 nan 0.000 0.466 233 E N 0.476 120.598 120.200 -0.130 0.000 2.338 233 E HA -0.032 4.319 4.350 0.002 0.000 0.197 233 E C 0.997 177.505 176.600 -0.152 0.000 1.007 233 E CA 0.566 56.900 56.400 -0.110 0.000 0.849 233 E CB 0.055 29.712 29.700 -0.070 0.000 0.774 233 E HN 0.311 nan 8.360 nan 0.000 0.506 234 N N -0.351 118.196 118.700 -0.255 0.000 2.200 234 N HA 0.165 4.907 4.740 0.002 0.000 0.224 234 N C -0.343 175.058 175.510 -0.182 0.000 1.179 234 N CA 0.537 53.439 53.050 -0.246 0.000 0.877 234 N CB 1.424 39.657 38.487 -0.425 0.000 1.072 234 N HN 0.005 nan 8.380 nan 0.000 0.519 235 A N 0.980 123.711 122.820 -0.148 0.000 2.640 235 A HA -0.209 4.112 4.320 0.002 0.000 0.300 235 A C 0.020 177.542 177.584 -0.103 0.000 1.499 235 A CA 0.721 52.698 52.037 -0.101 0.000 0.759 235 A CB -2.240 16.719 19.000 -0.067 0.000 1.048 235 A HN 0.339 nan 8.150 nan 0.000 0.450 236 L N -0.795 120.341 121.223 -0.144 0.000 2.360 236 L HA 0.498 4.840 4.340 0.002 0.000 0.271 236 L C 0.933 177.758 176.870 -0.074 0.000 1.057 236 L CA -0.819 53.950 54.840 -0.119 0.000 0.803 236 L CB 1.028 42.972 42.059 -0.191 0.000 1.207 236 L HN 0.329 nan 8.230 nan 0.000 0.445 237 D N -0.149 120.227 120.400 -0.041 0.000 2.422 237 D HA 0.124 4.765 4.640 0.002 0.000 0.218 237 D C -0.013 176.282 176.300 -0.008 0.000 1.047 237 D CA 0.775 54.761 54.000 -0.023 0.000 0.885 237 D CB 0.758 41.549 40.800 -0.015 0.000 1.035 237 D HN 0.359 nan 8.370 nan 0.000 0.502 238 K N 0.719 121.120 120.400 0.003 0.000 2.371 238 K HA 0.647 4.968 4.320 0.002 0.000 0.251 238 K C -0.995 175.633 176.600 0.046 0.000 0.934 238 K CA -0.701 55.599 56.287 0.022 0.000 0.798 238 K CB 3.582 36.097 32.500 0.024 0.000 1.204 238 K HN -0.269 nan 8.250 nan 0.000 0.427 239 V N 3.207 123.163 119.914 0.070 0.000 2.971 239 V HA 0.554 4.675 4.120 0.002 0.000 0.309 239 V C -0.781 175.364 176.094 0.084 0.000 1.130 239 V CA -0.882 61.487 62.300 0.115 0.000 0.964 239 V CB 2.345 34.291 31.823 0.206 0.000 1.029 239 V HN 0.667 nan 8.190 nan 0.000 0.427 240 I N 2.524 123.125 120.570 0.052 0.000 2.582 240 I HA 0.578 4.750 4.170 0.002 0.000 0.292 240 I C -1.013 175.124 176.117 0.033 0.000 1.066 240 I CA -0.950 60.372 61.300 0.038 0.000 1.053 240 I CB 2.422 40.406 38.000 -0.027 0.000 1.241 240 I HN 0.258 nan 8.210 nan 0.000 0.421 241 V N 6.385 126.353 119.914 0.089 0.000 2.513 241 V HA 0.532 4.653 4.120 0.002 0.000 0.299 241 V C -0.496 175.554 176.094 -0.074 0.000 1.035 241 V CA -0.608 61.756 62.300 0.107 0.000 0.889 241 V CB 2.107 34.128 31.823 0.330 0.000 0.988 241 V HN 0.482 nan 8.190 nan 0.000 0.440 242 L N 4.487 125.642 121.223 -0.113 0.000 2.436 242 L HA 0.555 4.896 4.340 0.002 0.000 0.268 242 L C -1.195 175.579 176.870 -0.160 0.000 0.974 242 L CA -0.370 54.350 54.840 -0.199 0.000 0.826 242 L CB 1.879 43.858 42.059 -0.133 0.000 1.291 242 L HN 0.819 nan 8.230 nan 0.000 0.406 243 W N 5.297 126.368 121.300 -0.382 0.000 2.358 243 W HA 0.321 4.982 4.660 0.002 0.000 0.307 243 W C -0.603 175.821 176.519 -0.158 0.000 1.203 243 W CA -0.199 56.988 57.345 -0.263 0.000 1.279 243 W CB 1.492 30.819 29.460 -0.222 0.000 1.264 243 W HN 0.615 nan 8.180 nan 0.000 0.474 244 T N 4.691 118.957 114.554 -0.479 0.000 3.633 244 T HA 0.486 4.837 4.350 0.002 0.000 0.278 244 T C -0.272 174.142 174.700 -0.476 0.000 0.991 244 T CA -0.064 61.856 62.100 -0.301 0.000 1.036 244 T CB -0.831 67.938 68.868 -0.165 0.000 1.148 244 T HN 0.456 nan 8.240 nan 0.000 0.501 245 A N 1.106 123.353 122.820 -0.956 0.000 2.284 245 A HA 0.689 5.010 4.320 0.002 0.000 0.317 245 A C 0.156 177.635 177.584 -0.175 0.000 1.120 245 A CA -0.899 50.696 52.037 -0.738 0.000 0.900 245 A CB 0.564 18.761 19.000 -1.339 0.000 1.319 245 A HN 0.655 nan 8.150 nan 0.000 0.494 246 N N 0.540 119.222 118.700 -0.031 0.000 2.293 246 N HA -0.005 4.736 4.740 0.002 0.000 0.253 246 N C -0.373 175.334 175.510 0.327 0.000 1.248 246 N CA 0.670 53.805 53.050 0.142 0.000 0.845 246 N CB 0.197 38.762 38.487 0.130 0.000 1.073 246 N HN 0.573 nan 8.380 nan 0.000 0.464 247 T N 2.654 117.361 114.554 0.256 0.000 2.902 247 T HA 0.018 4.369 4.350 0.002 0.000 0.301 247 T C 0.393 175.229 174.700 0.227 0.000 1.012 247 T CA 0.196 62.444 62.100 0.247 0.000 1.151 247 T CB 0.368 69.337 68.868 0.169 0.000 0.946 247 T HN 0.369 nan 8.240 nan 0.000 0.542 248 E N 1.806 122.127 120.200 0.201 0.000 2.254 248 E HA 0.392 4.743 4.350 0.002 0.000 0.261 248 E C 0.427 177.143 176.600 0.192 0.000 1.051 248 E CA -1.065 55.461 56.400 0.209 0.000 0.902 248 E CB 1.130 30.932 29.700 0.169 0.000 1.168 248 E HN 0.581 nan 8.360 nan 0.000 0.423 249 R N 0.172 120.801 120.500 0.215 0.000 2.649 249 R HA 0.209 4.551 4.340 0.002 0.000 0.270 249 R C -0.593 175.876 176.300 0.282 0.000 1.105 249 R CA -0.538 55.678 56.100 0.194 0.000 1.193 249 R CB 0.183 30.545 30.300 0.104 0.000 1.120 249 R HN 0.398 nan 8.270 nan 0.000 0.561 250 Y N 0.285 120.607 120.300 0.037 0.000 2.357 250 Y HA 0.184 4.735 4.550 0.002 0.000 0.340 250 Y C 0.639 176.582 175.900 0.071 0.000 1.260 250 Y CA -0.571 57.550 58.100 0.035 0.000 1.425 250 Y CB 1.081 39.547 38.460 0.010 0.000 1.326 250 Y HN 0.478 nan 8.280 nan 0.000 0.580 251 V N -0.250 119.769 119.914 0.175 0.000 2.769 251 V HA 0.515 4.636 4.120 0.002 0.000 0.312 251 V C -0.375 175.799 176.094 0.132 0.000 1.058 251 V CA -1.302 61.101 62.300 0.172 0.000 0.952 251 V CB 1.702 33.624 31.823 0.166 0.000 1.019 251 V HN 0.782 nan 8.190 nan 0.000 0.445 252 E N 1.670 121.943 120.200 0.122 0.000 2.331 252 E HA 0.484 4.835 4.350 0.002 0.000 0.272 252 E C -1.256 175.386 176.600 0.070 0.000 1.036 252 E CA -0.619 55.840 56.400 0.098 0.000 0.864 252 E CB 1.780 31.532 29.700 0.086 0.000 1.035 252 E HN 0.690 nan 8.360 nan 0.000 0.408 253 V N 4.501 124.447 119.914 0.054 0.000 2.350 253 V HA 0.264 4.385 4.120 0.002 0.000 0.276 253 V C -0.313 175.794 176.094 0.023 0.000 1.028 253 V CA -0.339 61.977 62.300 0.027 0.000 0.860 253 V CB 0.858 32.697 31.823 0.027 0.000 0.990 253 V HN 0.710 nan 8.190 nan 0.000 0.453 254 S N 6.202 121.904 115.700 0.002 0.000 2.548 254 S HA 0.713 5.184 4.470 0.002 0.000 0.286 254 S C -2.999 171.590 174.600 -0.019 0.000 1.098 254 S CA -1.799 56.402 58.200 0.001 0.000 0.930 254 S CB 2.435 65.644 63.200 0.015 0.000 1.070 254 S HN 0.484 nan 8.310 nan 0.000 0.480 255 P HA 0.229 nan 4.420 nan 0.000 0.265 255 P C 1.101 178.384 177.300 -0.028 0.000 1.193 255 P CA 1.338 64.429 63.100 -0.014 0.000 0.765 255 P CB 0.245 31.943 31.700 -0.003 0.000 0.823 256 G N 1.284 110.063 108.800 -0.036 0.000 2.225 256 G HA2 -0.277 3.685 3.960 0.002 0.000 0.254 256 G HA3 -0.277 3.685 3.960 0.002 0.000 0.254 256 G C 0.587 175.434 174.900 -0.089 0.000 0.988 256 G CA 0.302 45.373 45.100 -0.047 0.000 0.625 256 G HN 0.426 nan 8.290 nan 0.000 0.527 257 V N 0.656 120.493 119.914 -0.128 0.000 2.784 257 V HA 0.211 4.332 4.120 0.002 0.000 0.231 257 V C 1.549 177.535 176.094 -0.180 0.000 1.128 257 V CA 1.805 63.955 62.300 -0.250 0.000 1.178 257 V CB -0.063 31.512 31.823 -0.412 0.000 0.943 257 V HN 0.713 nan 8.190 nan 0.000 0.500 258 N N -0.052 118.575 118.700 -0.121 0.000 2.377 258 N HA 0.036 4.777 4.740 0.002 0.000 0.259 258 N C 0.198 175.687 175.510 -0.035 0.000 1.332 258 N CA 0.393 53.400 53.050 -0.071 0.000 0.877 258 N CB 0.355 38.804 38.487 -0.064 0.000 1.299 258 N HN 0.482 nan 8.380 nan 0.000 0.501 259 D N 0.632 121.014 120.400 -0.031 0.000 2.305 259 D HA -0.062 4.579 4.640 0.002 0.000 0.206 259 D C 0.769 177.069 176.300 0.000 0.000 0.974 259 D CA 0.960 54.955 54.000 -0.008 0.000 0.871 259 D CB -0.068 40.728 40.800 -0.007 0.000 0.947 259 D HN 0.311 nan 8.370 nan 0.000 0.516 260 T N -4.286 110.261 114.554 -0.010 0.000 2.901 260 T HA 0.383 4.735 4.350 0.002 0.000 0.293 260 T C 1.000 175.692 174.700 -0.013 0.000 1.084 260 T CA -0.815 61.282 62.100 -0.005 0.000 1.008 260 T CB 1.968 70.831 68.868 -0.009 0.000 1.170 260 T HN -0.077 nan 8.240 nan 0.000 0.509 261 M N 0.533 120.125 119.600 -0.013 0.000 2.108 261 M HA -0.121 4.360 4.480 0.002 0.000 0.261 261 M C 1.640 177.916 176.300 -0.040 0.000 1.066 261 M CA 2.102 57.386 55.300 -0.027 0.000 1.107 261 M CB -0.419 32.150 32.600 -0.052 0.000 1.356 261 M HN 0.780 nan 8.290 nan 0.000 0.406 262 E N 0.907 121.077 120.200 -0.050 0.000 2.031 262 E HA -0.144 4.207 4.350 0.002 0.000 0.193 262 E C 1.609 178.180 176.600 -0.049 0.000 0.994 262 E CA 2.076 58.443 56.400 -0.055 0.000 0.800 262 E CB -0.640 29.028 29.700 -0.053 0.000 0.752 262 E HN 0.687 nan 8.360 nan 0.000 0.447 263 N N 0.016 118.689 118.700 -0.045 0.000 2.120 263 N HA -0.149 4.592 4.740 0.002 0.000 0.188 263 N C 1.737 177.215 175.510 -0.053 0.000 1.024 263 N CA 0.631 53.650 53.050 -0.053 0.000 0.852 263 N CB -0.120 38.334 38.487 -0.055 0.000 1.003 263 N HN 0.013 nan 8.380 nan 0.000 0.424 264 L N 1.602 122.803 121.223 -0.037 0.000 1.989 264 L HA -0.131 4.211 4.340 0.002 0.000 0.211 264 L C 1.914 178.794 176.870 0.017 0.000 1.071 264 L CA 1.485 56.312 54.840 -0.022 0.000 0.749 264 L CB -0.529 41.523 42.059 -0.011 0.000 0.890 264 L HN 0.181 nan 8.230 nan 0.000 0.431 265 L N -0.962 120.281 121.223 0.034 0.000 2.042 265 L HA -0.237 4.105 4.340 0.002 0.000 0.210 265 L C 2.650 179.528 176.870 0.013 0.000 1.076 265 L CA 1.485 56.386 54.840 0.102 0.000 0.749 265 L CB -0.631 41.475 42.059 0.079 0.000 0.893 265 L HN 0.407 nan 8.230 nan 0.000 0.432 266 Q N -0.080 119.687 119.800 -0.055 0.000 2.119 266 Q HA -0.133 4.208 4.340 0.002 0.000 0.201 266 Q C 2.283 178.258 176.000 -0.042 0.000 0.972 266 Q CA 1.897 57.644 55.803 -0.094 0.000 0.847 266 Q CB -0.106 28.580 28.738 -0.088 0.000 0.903 266 Q HN 0.309 nan 8.270 nan 0.000 0.433 267 S N -0.087 115.602 115.700 -0.018 0.000 2.382 267 S HA -0.082 4.389 4.470 0.002 0.000 0.228 267 S C 1.790 176.440 174.600 0.083 0.000 1.027 267 S CA 1.198 59.407 58.200 0.015 0.000 0.991 267 S CB -0.281 62.875 63.200 -0.074 0.000 0.823 267 S HN 0.412 nan 8.310 nan 0.000 0.469 268 I N 1.327 121.959 120.570 0.103 0.000 2.202 268 I HA -0.201 3.971 4.170 0.002 0.000 0.242 268 I C 2.247 178.472 176.117 0.180 0.000 1.091 268 I CA 1.204 62.607 61.300 0.171 0.000 1.368 268 I CB -0.286 37.878 38.000 0.274 0.000 1.058 268 I HN 0.214 nan 8.210 nan 0.000 0.410 269 K N 0.741 121.212 120.400 0.118 0.000 2.209 269 K HA -0.126 4.195 4.320 0.002 0.000 0.204 269 K C 1.272 177.862 176.600 -0.017 0.000 1.048 269 K CA 1.310 57.589 56.287 -0.014 0.000 0.940 269 K CB -0.322 31.994 32.500 -0.306 0.000 0.729 269 K HN 0.470 nan 8.250 nan 0.000 0.451 270 N N 0.822 119.525 118.700 0.005 0.000 2.336 270 N HA -0.046 4.695 4.740 0.002 0.000 0.189 270 N C -0.831 174.694 175.510 0.025 0.000 1.113 270 N CA -0.131 52.926 53.050 0.012 0.000 0.858 270 N CB 0.428 38.935 38.487 0.034 0.000 0.970 270 N HN 0.031 nan 8.380 nan 0.000 0.471 271 D N 0.436 120.856 120.400 0.033 0.000 2.837 271 D HA -0.216 4.426 4.640 0.002 0.000 0.230 271 D C -0.076 176.230 176.300 0.010 0.000 1.152 271 D CA 0.966 54.966 54.000 -0.001 0.000 0.736 271 D CB -1.917 38.855 40.800 -0.047 0.000 1.084 271 D HN 0.537 nan 8.370 nan 0.000 0.429 272 H N 0.451 119.515 119.070 -0.010 0.000 2.972 272 H HA 0.044 4.601 4.556 0.002 0.000 0.343 272 H C 1.448 176.791 175.328 0.025 0.000 1.054 272 H CA 0.919 56.968 56.048 0.003 0.000 1.412 272 H CB 0.660 30.431 29.762 0.014 0.000 1.385 272 H HN 0.079 nan 8.280 nan 0.000 0.600 273 E N 2.847 122.895 120.200 -0.253 0.000 2.409 273 E HA -0.137 4.214 4.350 0.002 0.000 0.198 273 E C 0.751 177.509 176.600 0.263 0.000 1.024 273 E CA 0.678 57.066 56.400 -0.019 0.000 0.861 273 E CB 0.208 29.819 29.700 -0.148 0.000 0.788 273 E HN 0.726 nan 8.360 nan 0.000 0.521 274 E N 0.281 120.762 120.200 0.469 0.000 2.465 274 E HA 0.021 4.372 4.350 0.002 0.000 0.191 274 E C -0.122 176.652 176.600 0.291 0.000 1.053 274 E CA -0.055 56.589 56.400 0.406 0.000 0.869 274 E CB 0.496 30.401 29.700 0.342 0.000 0.977 274 E HN 0.099 nan 8.360 nan 0.000 0.483 275 I N 1.859 122.582 120.570 0.255 0.000 2.306 275 I HA 0.255 4.426 4.170 0.002 0.000 0.288 275 I C 0.460 176.520 176.117 -0.095 0.000 1.036 275 I CA -0.446 60.904 61.300 0.084 0.000 1.221 275 I CB 0.374 38.434 38.000 0.100 0.000 1.385 275 I HN -0.111 nan 8.210 nan 0.000 0.472 276 A N 9.009 131.606 122.820 -0.372 0.000 2.252 276 A HA 0.646 4.967 4.320 0.002 0.000 0.305 276 A C -1.644 175.648 177.584 -0.486 0.000 1.097 276 A CA -1.253 50.194 52.037 -0.983 0.000 0.849 276 A CB 0.215 18.703 19.000 -0.853 0.000 1.142 276 A HN 0.457 nan 8.150 nan 0.000 0.499 277 P HA -0.162 nan 4.420 nan 0.000 0.215 277 P C 1.803 179.081 177.300 -0.037 0.000 1.153 277 P CA 2.351 65.249 63.100 -0.336 0.000 0.853 277 P CB 0.033 31.621 31.700 -0.187 0.000 0.788 278 S N -1.729 113.825 115.700 -0.243 0.000 2.399 278 S HA -0.160 4.311 4.470 0.002 0.000 0.231 278 S C 1.855 176.246 174.600 -0.347 0.000 1.022 278 S CA 1.989 59.916 58.200 -0.454 0.000 0.983 278 S CB -2.011 60.463 63.200 -1.210 0.000 0.803 278 S HN 0.115 nan 8.310 nan 0.000 0.480 279 T N 3.178 117.527 114.554 -0.341 0.000 2.720 279 T HA 0.015 4.366 4.350 0.002 0.000 0.268 279 T C 1.751 176.303 174.700 -0.246 0.000 1.037 279 T CA 1.435 63.361 62.100 -0.290 0.000 1.144 279 T CB -0.373 68.374 68.868 -0.202 0.000 0.864 279 T HN 0.307 nan 8.240 nan 0.000 0.444 280 I N 0.358 120.799 120.570 -0.214 0.000 2.202 280 I HA -0.053 4.118 4.170 0.002 0.000 0.242 280 I C 2.158 178.069 176.117 -0.344 0.000 1.091 280 I CA 1.330 62.472 61.300 -0.263 0.000 1.368 280 I CB -1.283 36.537 38.000 -0.300 0.000 1.058 280 I HN 0.196 nan 8.210 nan 0.000 0.410 281 F N 1.366 121.143 119.950 -0.289 0.000 2.134 281 F HA -0.194 4.335 4.527 0.003 0.000 0.299 281 F C 2.660 178.204 175.800 -0.427 0.000 1.097 281 F CA 1.605 59.441 58.000 -0.275 0.000 1.264 281 F CB -0.577 38.390 39.000 -0.056 0.000 1.001 281 F HN 0.027 nan 8.300 nan 0.000 0.479 282 A N -0.042 122.415 122.820 -0.605 0.000 1.877 282 A HA -0.104 4.218 4.320 0.002 0.000 0.216 282 A C 2.388 179.734 177.584 -0.397 0.000 1.186 282 A CA 1.756 53.173 52.037 -1.033 0.000 0.620 282 A CB -1.362 17.042 19.000 -0.993 0.000 0.822 282 A HN 0.317 nan 8.150 nan 0.000 0.443 283 A N -0.100 122.553 122.820 -0.278 0.000 1.883 283 A HA 0.111 4.432 4.320 0.002 0.000 0.217 283 A C 2.526 180.020 177.584 -0.150 0.000 1.186 283 A CA 2.326 54.264 52.037 -0.165 0.000 0.624 283 A CB -1.094 17.816 19.000 -0.149 0.000 0.822 283 A HN 1.101 nan 8.150 nan 0.000 0.444 284 A N -0.568 122.133 122.820 -0.198 0.000 1.902 284 A HA -0.078 4.243 4.320 0.002 0.000 0.217 284 A C 2.457 180.012 177.584 -0.049 0.000 1.181 284 A CA 2.145 54.083 52.037 -0.166 0.000 0.623 284 A CB -0.901 17.956 19.000 -0.239 0.000 0.818 284 A HN 0.473 nan 8.150 nan 0.000 0.443 285 S N -0.117 115.585 115.700 0.004 0.000 2.356 285 S HA -0.114 4.358 4.470 0.002 0.000 0.223 285 S C 1.819 176.469 174.600 0.084 0.000 1.032 285 S CA 1.472 59.744 58.200 0.120 0.000 1.005 285 S CB -0.509 62.858 63.200 0.279 0.000 0.867 285 S HN 0.532 nan 8.310 nan 0.000 0.449 286 I N 1.446 122.041 120.570 0.041 0.000 2.163 286 I HA -0.194 3.977 4.170 0.002 0.000 0.243 286 I C 1.978 178.114 176.117 0.032 0.000 1.085 286 I CA 1.180 62.507 61.300 0.045 0.000 1.347 286 I CB -0.369 37.650 38.000 0.032 0.000 1.044 286 I HN 0.228 nan 8.210 nan 0.000 0.408 287 L N 0.003 121.233 121.223 0.011 0.000 2.201 287 L HA -0.145 4.197 4.340 0.002 0.000 0.212 287 L C 2.099 178.981 176.870 0.019 0.000 1.105 287 L CA 0.863 55.711 54.840 0.014 0.000 0.775 287 L CB -0.415 41.633 42.059 -0.018 0.000 0.913 287 L HN 0.232 nan 8.230 nan 0.000 0.440 288 E N 0.058 120.273 120.200 0.024 0.000 2.479 288 E HA 0.061 4.413 4.350 0.002 0.000 0.193 288 E C 1.439 178.059 176.600 0.033 0.000 1.049 288 E CA 0.674 57.096 56.400 0.036 0.000 0.870 288 E CB 0.382 30.118 29.700 0.060 0.000 0.944 288 E HN 0.425 nan 8.360 nan 0.000 0.492 289 G N 1.093 109.908 108.800 0.025 0.000 2.160 289 G HA2 -0.264 3.697 3.960 0.002 0.000 0.251 289 G HA3 -0.264 3.697 3.960 0.002 0.000 0.251 289 G C 0.220 175.121 174.900 0.002 0.000 1.008 289 G CA 0.455 45.553 45.100 -0.003 0.000 0.724 289 G HN 0.152 nan 8.290 nan 0.000 0.514 290 V N 1.152 121.101 119.914 0.057 0.000 2.394 290 V HA 0.437 4.559 4.120 0.002 0.000 0.282 290 V C -1.607 174.571 176.094 0.140 0.000 1.031 290 V CA -1.824 60.531 62.300 0.092 0.000 0.881 290 V CB 1.819 33.727 31.823 0.143 0.000 0.982 290 V HN 0.089 nan 8.190 nan 0.000 0.451 291 P HA 0.027 nan 4.420 nan 0.000 0.264 291 P C -1.325 176.134 177.300 0.265 0.000 1.183 291 P CA 0.376 63.601 63.100 0.208 0.000 0.763 291 P CB 0.096 31.924 31.700 0.214 0.000 0.807 292 Y N 4.030 124.439 120.300 0.181 0.000 2.350 292 Y HA 0.582 5.134 4.550 0.002 0.000 0.338 292 Y C -0.842 175.210 175.900 0.255 0.000 0.961 292 Y CA -0.763 57.467 58.100 0.217 0.000 1.100 292 Y CB 0.962 39.574 38.460 0.254 0.000 1.179 292 Y HN 0.195 nan 8.280 nan 0.000 0.454 293 I N 6.113 126.523 120.570 -0.266 0.000 2.406 293 I HA 0.261 4.432 4.170 0.002 0.000 0.290 293 I C -0.551 175.457 176.117 -0.181 0.000 0.999 293 I CA -0.658 60.594 61.300 -0.080 0.000 1.124 293 I CB 1.723 39.693 38.000 -0.049 0.000 1.289 293 I HN 0.653 nan 8.210 nan 0.000 0.441 294 N N 4.617 123.395 118.700 0.129 0.000 2.469 294 N HA 0.203 4.944 4.740 0.002 0.000 0.239 294 N C 0.908 176.501 175.510 0.139 0.000 1.053 294 N CA -0.198 52.920 53.050 0.113 0.000 0.937 294 N CB 1.072 39.654 38.487 0.159 0.000 1.163 294 N HN 0.919 nan 8.380 nan 0.000 0.509 295 G N 1.603 110.508 108.800 0.174 0.000 2.920 295 G HA2 0.010 3.972 3.960 0.002 0.000 0.208 295 G HA3 0.010 3.972 3.960 0.002 0.000 0.208 295 G C 0.067 175.083 174.900 0.194 0.000 1.159 295 G CA 0.062 45.261 45.100 0.165 0.000 0.784 295 G HN 0.447 nan 8.290 nan 0.000 0.535 296 S N -0.129 115.698 115.700 0.213 0.000 2.689 296 S HA 0.501 4.972 4.470 0.002 0.000 0.306 296 S C -1.770 172.873 174.600 0.071 0.000 1.104 296 S CA -1.042 57.262 58.200 0.173 0.000 0.973 296 S CB 2.717 66.084 63.200 0.279 0.000 1.121 296 S HN -0.012 nan 8.310 nan 0.000 0.523 297 P HA 0.004 nan 4.420 nan 0.000 0.245 297 P C 0.035 177.376 177.300 0.068 0.000 1.203 297 P CA 0.247 63.394 63.100 0.079 0.000 0.792 297 P CB 0.047 31.802 31.700 0.093 0.000 0.997 298 Q N 2.129 121.923 119.800 -0.011 0.000 2.428 298 Q HA -0.036 4.305 4.340 0.002 0.000 0.276 298 Q C 0.180 175.953 176.000 -0.379 0.000 1.059 298 Q CA 0.415 56.149 55.803 -0.115 0.000 0.923 298 Q CB -0.345 28.310 28.738 -0.138 0.000 1.283 298 Q HN 0.095 nan 8.270 nan 0.000 0.447 299 N N 1.898 120.135 118.700 -0.771 0.000 3.111 299 N HA -0.019 4.723 4.740 0.002 0.000 0.302 299 N C 0.050 175.300 175.510 -0.433 0.000 1.317 299 N CA 0.061 52.708 53.050 -0.672 0.000 1.151 299 N CB -0.066 37.811 38.487 -1.017 0.000 1.456 299 N HN 0.512 nan 8.380 nan 0.000 0.547 300 T N 0.190 114.453 114.554 -0.485 0.000 2.653 300 T HA -0.148 4.204 4.350 0.002 0.000 0.268 300 T C 0.352 174.743 174.700 -0.516 0.000 1.035 300 T CA 1.256 62.994 62.100 -0.603 0.000 1.154 300 T CB -0.442 67.876 68.868 -0.916 0.000 0.862 300 T HN 0.467 nan 8.240 nan 0.000 0.441 301 F N 3.516 123.391 119.950 -0.124 0.000 2.662 301 F HA 0.277 4.805 4.527 0.002 0.000 0.365 301 F C 0.923 176.683 175.800 -0.068 0.000 1.222 301 F CA -1.163 56.791 58.000 -0.077 0.000 1.315 301 F CB -0.929 38.056 39.000 -0.026 0.000 1.711 301 F HN -0.037 nan 8.300 nan 0.000 0.651 302 V N 0.190 120.120 119.914 0.027 0.000 3.287 302 V HA 0.059 4.180 4.120 0.002 0.000 0.306 302 V C -1.101 175.027 176.094 0.056 0.000 1.103 302 V CA -1.382 60.927 62.300 0.015 0.000 1.159 302 V CB 0.353 32.161 31.823 -0.025 0.000 1.036 302 V HN 0.194 nan 8.190 nan 0.000 0.487 303 P HA -0.155 nan 4.420 nan 0.000 0.217 303 P C 1.561 178.890 177.300 0.048 0.000 1.151 303 P CA 2.358 65.491 63.100 0.055 0.000 0.849 303 P CB -0.226 31.501 31.700 0.044 0.000 0.787 304 G N -0.312 108.503 108.800 0.026 0.000 2.448 304 G HA2 -0.201 3.760 3.960 0.002 0.000 0.219 304 G HA3 -0.201 3.760 3.960 0.002 0.000 0.219 304 G C 1.515 176.432 174.900 0.028 0.000 1.127 304 G CA 0.287 45.397 45.100 0.017 0.000 0.766 304 G HN 0.214 nan 8.290 nan 0.000 0.552 305 L N 0.458 121.707 121.223 0.043 0.000 2.162 305 L HA 0.175 4.516 4.340 0.002 0.000 0.205 305 L C 2.901 179.830 176.870 0.097 0.000 1.086 305 L CA 0.899 55.779 54.840 0.066 0.000 0.778 305 L CB -0.219 41.887 42.059 0.078 0.000 0.928 305 L HN 0.070 nan 8.230 nan 0.000 0.446 306 V N -0.620 119.355 119.914 0.103 0.000 2.343 306 V HA -0.323 3.798 4.120 0.002 0.000 0.247 306 V C 2.498 178.629 176.094 0.062 0.000 1.051 306 V CA 1.901 64.245 62.300 0.073 0.000 1.036 306 V CB -0.575 31.300 31.823 0.087 0.000 0.654 306 V HN 0.577 nan 8.190 nan 0.000 0.451 307 Q N -0.566 119.276 119.800 0.070 0.000 2.084 307 Q HA -0.250 4.092 4.340 0.002 0.000 0.202 307 Q C 2.256 178.303 176.000 0.080 0.000 0.978 307 Q CA 1.969 57.816 55.803 0.074 0.000 0.844 307 Q CB -0.187 28.585 28.738 0.056 0.000 0.898 307 Q HN 0.551 nan 8.270 nan 0.000 0.426 308 L N 0.466 121.725 121.223 0.060 0.000 2.046 308 L HA -0.123 4.219 4.340 0.002 0.000 0.208 308 L C 2.187 179.113 176.870 0.093 0.000 1.077 308 L CA 2.210 57.090 54.840 0.066 0.000 0.747 308 L CB -0.778 41.305 42.059 0.040 0.000 0.896 308 L HN 0.254 nan 8.230 nan 0.000 0.432 309 A N -0.965 121.891 122.820 0.060 0.000 1.902 309 A HA -0.218 4.103 4.320 0.002 0.000 0.217 309 A C 2.171 179.758 177.584 0.005 0.000 1.181 309 A CA 1.763 53.819 52.037 0.032 0.000 0.623 309 A CB -0.603 18.396 19.000 -0.002 0.000 0.818 309 A HN 0.601 nan 8.150 nan 0.000 0.443 310 E N -1.397 118.804 120.200 0.001 0.000 2.077 310 E HA -0.211 4.140 4.350 0.002 0.000 0.193 310 E C 2.067 178.697 176.600 0.048 0.000 0.989 310 E CA 1.087 57.480 56.400 -0.011 0.000 0.800 310 E CB -0.310 29.420 29.700 0.050 0.000 0.746 310 E HN 0.807 nan 8.360 nan 0.000 0.452 311 H N 0.928 120.002 119.070 0.008 0.000 2.357 311 H HA -0.061 4.496 4.556 0.002 0.000 0.301 311 H C 1.612 176.944 175.328 0.007 0.000 1.082 311 H CA 1.191 57.248 56.048 0.015 0.000 1.342 311 H CB 0.463 30.238 29.762 0.020 0.000 1.389 311 H HN 0.082 nan 8.280 nan 0.000 0.511 312 E N -0.019 120.240 120.200 0.099 0.000 2.285 312 E HA 0.018 4.369 4.350 0.002 0.000 0.194 312 E C 1.340 177.919 176.600 -0.035 0.000 0.997 312 E CA 0.773 57.193 56.400 0.034 0.000 0.845 312 E CB -0.060 29.692 29.700 0.087 0.000 0.782 312 E HN 0.707 nan 8.360 nan 0.000 0.491 313 G N 1.873 110.654 108.800 -0.030 0.000 2.160 313 G HA2 -0.239 3.722 3.960 0.002 0.000 0.244 313 G HA3 -0.239 3.722 3.960 0.002 0.000 0.244 313 G C 0.147 175.010 174.900 -0.062 0.000 1.022 313 G CA 0.682 45.758 45.100 -0.040 0.000 0.741 313 G HN 0.199 nan 8.290 nan 0.000 0.508 314 T N 0.549 115.086 114.554 -0.028 0.000 2.829 314 T HA 0.563 4.915 4.350 0.002 0.000 0.282 314 T C 0.491 175.260 174.700 0.114 0.000 0.990 314 T CA -0.370 61.703 62.100 -0.044 0.000 1.028 314 T CB 0.961 69.833 68.868 0.006 0.000 0.951 314 T HN 0.226 nan 8.240 nan 0.000 0.460 315 F N 3.447 123.410 119.950 0.022 0.000 2.529 315 F HA 0.413 4.941 4.527 0.002 0.000 0.365 315 F C 0.897 176.708 175.800 0.018 0.000 1.102 315 F CA -0.855 57.148 58.000 0.005 0.000 1.271 315 F CB 0.413 39.441 39.000 0.045 0.000 1.120 315 F HN 0.407 nan 8.300 nan 0.000 0.579 316 I N 0.663 121.305 120.570 0.119 0.000 2.969 316 I HA 0.991 5.163 4.170 0.002 0.000 0.307 316 I C -1.044 174.964 176.117 -0.182 0.000 1.149 316 I CA -0.880 60.408 61.300 -0.019 0.000 1.008 316 I CB 2.283 40.117 38.000 -0.276 0.000 1.232 316 I HN 0.624 nan 8.210 nan 0.000 0.435 317 A N 2.326 125.047 122.820 -0.165 0.000 2.544 317 A HA 0.969 5.291 4.320 0.002 0.000 0.291 317 A C -0.279 177.359 177.584 0.091 0.000 1.055 317 A CA -0.043 51.929 52.037 -0.109 0.000 0.651 317 A CB 0.739 19.729 19.000 -0.017 0.000 1.296 317 A HN 2.330 nan 8.150 nan 0.000 0.431 318 G N -0.497 108.372 108.800 0.115 0.000 2.265 318 G HA2 0.504 4.465 3.960 0.002 0.000 0.246 318 G HA3 0.504 4.465 3.960 0.002 0.000 0.246 318 G C -1.353 173.671 174.900 0.207 0.000 1.299 318 G CA 0.922 46.146 45.100 0.207 0.000 1.117 318 G HN 2.211 nan 8.290 nan 0.000 0.485 319 D N 0.024 120.547 120.400 0.207 0.000 3.943 319 D HA 0.345 4.987 4.640 0.002 0.000 0.229 319 D C -0.432 175.938 176.300 0.117 0.000 1.096 319 D CA 1.913 56.001 54.000 0.146 0.000 1.008 319 D CB -1.028 39.861 40.800 0.147 0.000 0.746 319 D HN 1.351 nan 8.370 nan 0.000 0.348 320 D N 0.145 120.613 120.400 0.113 0.000 5.989 320 D HA -0.159 4.482 4.640 0.002 0.000 0.236 320 D C -0.181 176.184 176.300 0.108 0.000 1.693 320 D CA 0.222 54.285 54.000 0.106 0.000 1.470 320 D CB 0.061 40.912 40.800 0.085 0.000 0.653 320 D HN 0.447 nan 8.370 nan 0.000 0.358 321 L N 2.521 123.812 121.223 0.114 0.000 2.525 321 L HA 0.014 4.355 4.340 0.002 0.000 0.278 321 L C 1.396 178.324 176.870 0.096 0.000 1.218 321 L CA 0.544 55.458 54.840 0.123 0.000 0.878 321 L CB 0.307 42.435 42.059 0.115 0.000 1.127 321 L HN 0.316 nan 8.230 nan 0.000 0.492 322 K N 1.896 122.350 120.400 0.089 0.000 2.290 322 K HA 0.145 4.466 4.320 0.002 0.000 0.250 322 K C 0.726 177.340 176.600 0.024 0.000 1.092 322 K CA -0.163 56.140 56.287 0.028 0.000 1.006 322 K CB 0.569 33.046 32.500 -0.037 0.000 1.549 322 K HN 0.736 nan 8.250 nan 0.000 0.436 323 S N 1.235 116.962 115.700 0.045 0.000 2.527 323 S HA 0.213 4.684 4.470 0.002 0.000 0.227 323 S C 1.120 175.741 174.600 0.035 0.000 1.059 323 S CA 0.274 58.507 58.200 0.054 0.000 0.919 323 S CB 0.734 63.978 63.200 0.072 0.000 0.805 323 S HN 0.542 nan 8.310 nan 0.000 0.500 324 G N 0.820 109.637 108.800 0.029 0.000 2.573 324 G HA2 0.192 4.153 3.960 0.002 0.000 0.178 324 G HA3 0.192 4.153 3.960 0.002 0.000 0.178 324 G C 0.884 175.801 174.900 0.028 0.000 1.706 324 G CA 0.473 45.588 45.100 0.025 0.000 0.760 324 G HN 0.315 nan 8.290 nan 0.000 0.778 325 Q N -0.083 119.739 119.800 0.036 0.000 2.112 325 Q HA -0.126 4.215 4.340 0.002 0.000 0.206 325 Q C 2.335 178.379 176.000 0.073 0.000 0.987 325 Q CA 2.417 58.255 55.803 0.058 0.000 0.858 325 Q CB -0.293 28.477 28.738 0.053 0.000 0.905 325 Q HN 0.448 nan 8.270 nan 0.000 0.420 326 T N 0.410 114.995 114.554 0.052 0.000 2.942 326 T HA -0.068 4.283 4.350 0.002 0.000 0.265 326 T C 1.563 176.275 174.700 0.021 0.000 1.062 326 T CA 1.129 63.259 62.100 0.050 0.000 1.139 326 T CB -0.052 68.838 68.868 0.036 0.000 0.883 326 T HN 0.280 nan 8.240 nan 0.000 0.468 327 K N 0.681 121.076 120.400 -0.008 0.000 2.025 327 K HA -0.045 4.276 4.320 0.002 0.000 0.207 327 K C 2.208 178.783 176.600 -0.041 0.000 1.049 327 K CA 0.960 57.207 56.287 -0.066 0.000 0.933 327 K CB -0.286 32.164 32.500 -0.084 0.000 0.714 327 K HN 0.143 nan 8.250 nan 0.000 0.438 328 L N 1.947 123.171 121.223 0.001 0.000 2.083 328 L HA -0.157 4.185 4.340 0.002 0.000 0.209 328 L C 2.177 179.075 176.870 0.046 0.000 1.083 328 L CA 1.837 56.685 54.840 0.013 0.000 0.752 328 L CB -0.491 41.588 42.059 0.034 0.000 0.899 328 L HN 0.124 nan 8.230 nan 0.000 0.433 329 K N -0.727 119.742 120.400 0.115 0.000 2.097 329 K HA -0.150 4.172 4.320 0.002 0.000 0.206 329 K C 2.026 178.691 176.600 0.107 0.000 1.049 329 K CA 1.432 57.838 56.287 0.198 0.000 0.933 329 K CB -0.191 32.439 32.500 0.218 0.000 0.717 329 K HN 0.572 nan 8.250 nan 0.000 0.442 330 S N -0.633 115.093 115.700 0.043 0.000 2.603 330 S HA -0.025 4.446 4.470 0.002 0.000 0.229 330 S C 1.559 176.161 174.600 0.003 0.000 0.972 330 S CA 0.652 58.857 58.200 0.009 0.000 0.935 330 S CB 0.304 63.480 63.200 -0.041 0.000 0.769 330 S HN 0.118 nan 8.310 nan 0.000 0.536 331 V N 0.768 120.687 119.914 0.008 0.000 2.743 331 V HA 0.207 4.328 4.120 0.002 0.000 0.237 331 V C 2.318 178.448 176.094 0.060 0.000 1.113 331 V CA 0.588 62.895 62.300 0.011 0.000 1.141 331 V CB -0.443 31.364 31.823 -0.027 0.000 0.873 331 V HN 0.392 nan 8.190 nan 0.000 0.486 332 L N 0.567 121.807 121.223 0.029 0.000 2.027 332 L HA -0.092 4.250 4.340 0.002 0.000 0.206 332 L C 2.772 179.683 176.870 0.069 0.000 1.074 332 L CA 1.739 56.598 54.840 0.031 0.000 0.745 332 L CB -0.831 41.044 42.059 -0.306 0.000 0.898 332 L HN 0.375 nan 8.230 nan 0.000 0.433 333 A N -0.343 122.528 122.820 0.086 0.000 1.902 333 A HA -0.286 4.035 4.320 0.002 0.000 0.217 333 A C 2.206 179.822 177.584 0.053 0.000 1.181 333 A CA 1.928 54.024 52.037 0.099 0.000 0.623 333 A CB -0.520 18.546 19.000 0.110 0.000 0.818 333 A HN 0.400 nan 8.150 nan 0.000 0.443 334 Q N -1.023 118.819 119.800 0.070 0.000 2.050 334 Q HA -0.155 4.187 4.340 0.002 0.000 0.202 334 Q C 1.726 177.781 176.000 0.093 0.000 0.980 334 Q CA 2.096 57.939 55.803 0.067 0.000 0.840 334 Q CB -0.566 28.212 28.738 0.067 0.000 0.898 334 Q HN 0.670 nan 8.270 nan 0.000 0.424 335 F N 0.189 120.130 119.950 -0.015 0.000 2.095 335 F HA -0.176 4.352 4.527 0.002 0.000 0.298 335 F C 1.469 177.262 175.800 -0.011 0.000 1.104 335 F CA 1.573 59.561 58.000 -0.020 0.000 1.232 335 F CB -0.644 38.331 39.000 -0.042 0.000 0.987 335 F HN 0.138 nan 8.300 nan 0.000 0.475 336 L N -0.169 120.689 121.223 -0.608 0.000 2.012 336 L HA -0.227 4.114 4.340 0.002 0.000 0.210 336 L C 2.478 179.169 176.870 -0.298 0.000 1.073 336 L CA 1.388 55.843 54.840 -0.641 0.000 0.748 336 L CB -1.018 40.835 42.059 -0.342 0.000 0.891 336 L HN 0.081 nan 8.230 nan 0.000 0.431 337 V N -0.442 119.400 119.914 -0.120 0.000 2.427 337 V HA -0.255 3.866 4.120 0.002 0.000 0.248 337 V C 1.974 178.047 176.094 -0.035 0.000 1.051 337 V CA 1.732 64.016 62.300 -0.025 0.000 1.048 337 V CB -0.540 31.322 31.823 0.064 0.000 0.666 337 V HN 0.406 nan 8.190 nan 0.000 0.456 338 D N 0.629 121.011 120.400 -0.030 0.000 2.218 338 D HA -0.072 4.569 4.640 0.002 0.000 0.204 338 D C 1.968 178.255 176.300 -0.021 0.000 0.976 338 D CA 1.437 55.437 54.000 0.001 0.000 0.853 338 D CB -0.142 40.687 40.800 0.049 0.000 0.939 338 D HN 0.475 nan 8.370 nan 0.000 0.481 339 A N -0.624 122.144 122.820 -0.087 0.000 2.251 339 A HA 0.441 4.763 4.320 0.002 0.000 0.209 339 A C 1.740 179.268 177.584 -0.094 0.000 1.187 339 A CA 0.932 52.915 52.037 -0.090 0.000 0.823 339 A CB -0.084 18.803 19.000 -0.188 0.000 0.846 339 A HN 0.219 nan 8.150 nan 0.000 0.486 340 G N -0.909 107.835 108.800 -0.094 0.000 2.141 340 G HA2 -0.206 3.755 3.960 0.002 0.000 0.242 340 G HA3 -0.206 3.755 3.960 0.002 0.000 0.242 340 G C 0.055 174.881 174.900 -0.123 0.000 0.982 340 G CA 0.280 45.326 45.100 -0.090 0.000 0.662 340 G HN 0.444 nan 8.290 nan 0.000 0.527 341 I N 0.209 120.687 120.570 -0.153 0.000 2.428 341 I HA 0.384 4.555 4.170 0.002 0.000 0.296 341 I C 0.581 176.611 176.117 -0.145 0.000 0.985 341 I CA -0.665 60.535 61.300 -0.166 0.000 1.260 341 I CB 1.722 39.596 38.000 -0.210 0.000 1.389 341 I HN 0.004 nan 8.210 nan 0.000 0.484 342 K N 7.670 127.975 120.400 -0.159 0.000 2.354 342 K HA 0.413 4.734 4.320 0.002 0.000 0.257 342 K C -2.574 174.003 176.600 -0.038 0.000 1.062 342 K CA -1.704 54.490 56.287 -0.156 0.000 0.971 342 K CB 0.977 33.286 32.500 -0.318 0.000 1.305 342 K HN 0.157 nan 8.250 nan 0.000 0.449 343 P HA -0.076 nan 4.420 nan 0.000 0.268 343 P C 0.219 177.616 177.300 0.161 0.000 1.204 343 P CA -0.209 62.961 63.100 0.116 0.000 0.768 343 P CB 1.079 32.863 31.700 0.140 0.000 0.842 344 V N -0.268 119.721 119.914 0.125 0.000 3.497 344 V HA 0.326 4.447 4.120 0.002 0.000 0.272 344 V C 0.340 176.521 176.094 0.145 0.000 1.474 344 V CA 0.268 62.657 62.300 0.149 0.000 1.025 344 V CB 0.401 32.302 31.823 0.130 0.000 0.820 344 V HN 0.485 nan 8.190 nan 0.000 0.437 345 S N 0.252 116.044 115.700 0.154 0.000 2.614 345 S HA 0.777 5.249 4.470 0.002 0.000 0.275 345 S C -1.260 173.360 174.600 0.034 0.000 1.161 345 S CA -0.440 57.830 58.200 0.117 0.000 0.969 345 S CB 1.454 64.765 63.200 0.184 0.000 1.059 345 S HN 0.353 nan 8.310 nan 0.000 0.482 346 I N 3.948 124.476 120.570 -0.071 0.000 2.476 346 I HA 0.512 4.684 4.170 0.002 0.000 0.281 346 I C -0.068 175.973 176.117 -0.126 0.000 1.040 346 I CA -0.691 60.464 61.300 -0.242 0.000 1.094 346 I CB 1.597 39.311 38.000 -0.476 0.000 1.219 346 I HN 0.721 nan 8.210 nan 0.000 0.450 347 A N 4.414 127.120 122.820 -0.190 0.000 2.276 347 A HA 0.780 5.101 4.320 0.002 0.000 0.316 347 A C -0.319 177.016 177.584 -0.415 0.000 1.229 347 A CA -0.356 51.508 52.037 -0.288 0.000 0.851 347 A CB 0.794 19.670 19.000 -0.208 0.000 1.165 347 A HN 0.574 nan 8.150 nan 0.000 0.513 348 S N 1.800 117.202 115.700 -0.498 0.000 2.707 348 S HA 0.576 5.048 4.470 0.002 0.000 0.312 348 S C -1.307 173.057 174.600 -0.393 0.000 1.116 348 S CA -0.203 57.796 58.200 -0.335 0.000 1.078 348 S CB 0.242 63.362 63.200 -0.133 0.000 0.997 348 S HN 0.535 nan 8.310 nan 0.000 0.477 349 Y N 1.806 122.139 120.300 0.054 0.000 2.487 349 Y HA 0.578 5.129 4.550 0.002 0.000 0.337 349 Y C 0.714 176.656 175.900 0.070 0.000 1.076 349 Y CA -1.001 57.142 58.100 0.071 0.000 1.115 349 Y CB 1.276 39.785 38.460 0.082 0.000 1.235 349 Y HN 0.503 nan 8.280 nan 0.000 0.468 350 N N 1.672 120.522 118.700 0.250 0.000 2.324 350 N HA 0.227 4.969 4.740 0.002 0.000 0.285 350 N C -1.941 173.682 175.510 0.189 0.000 1.076 350 N CA -0.772 52.361 53.050 0.138 0.000 0.864 350 N CB 2.461 41.014 38.487 0.110 0.000 1.632 350 N HN 0.798 nan 8.380 nan 0.000 0.478 351 H N 0.436 119.550 119.070 0.074 0.000 2.771 351 H HA 0.661 5.218 4.556 0.002 0.000 0.361 351 H C -1.043 174.312 175.328 0.044 0.000 1.108 351 H CA -0.793 55.288 56.048 0.055 0.000 1.201 351 H CB 2.142 31.918 29.762 0.023 0.000 1.681 351 H HN 0.550 nan 8.280 nan 0.000 0.534 352 L N -0.790 120.520 121.223 0.145 0.000 2.568 352 L HA 0.800 5.141 4.340 0.002 0.000 0.257 352 L C -0.473 176.449 176.870 0.088 0.000 1.024 352 L CA -0.972 53.920 54.840 0.088 0.000 0.854 352 L CB 2.313 44.428 42.059 0.093 0.000 1.460 352 L HN 0.759 nan 8.230 nan 0.000 0.409 353 G N 0.341 109.170 108.800 0.048 0.000 3.993 353 G HA2 0.201 4.162 3.960 0.002 0.000 0.294 353 G HA3 0.201 4.162 3.960 0.002 0.000 0.294 353 G C -0.228 174.781 174.900 0.182 0.000 1.043 353 G CA -0.141 44.948 45.100 -0.019 0.000 0.839 353 G HN 0.757 nan 8.290 nan 0.000 0.516 354 N N -0.746 118.086 118.700 0.220 0.000 2.538 354 N HA 0.167 4.908 4.740 0.002 0.000 0.292 354 N C 0.860 176.505 175.510 0.224 0.000 1.262 354 N CA -1.017 52.136 53.050 0.172 0.000 0.976 354 N CB 0.372 38.921 38.487 0.104 0.000 1.161 354 N HN -0.125 nan 8.380 nan 0.000 0.598 355 N N -1.078 117.704 118.700 0.137 0.000 2.381 355 N HA -0.164 4.578 4.740 0.002 0.000 0.182 355 N C 0.778 176.377 175.510 0.148 0.000 1.025 355 N CA 0.828 53.966 53.050 0.147 0.000 0.888 355 N CB -0.212 38.329 38.487 0.090 0.000 0.965 355 N HN 0.631 nan 8.380 nan 0.000 0.438 356 D N -0.733 119.745 120.400 0.130 0.000 2.084 356 D HA -0.070 4.571 4.640 0.002 0.000 0.194 356 D C 1.947 178.340 176.300 0.155 0.000 0.990 356 D CA 1.624 55.697 54.000 0.123 0.000 0.826 356 D CB -0.801 40.065 40.800 0.110 0.000 0.971 356 D HN 0.331 nan 8.370 nan 0.000 0.453 357 G N -1.182 107.748 108.800 0.216 0.000 2.422 357 G HA2 -0.307 3.654 3.960 0.002 0.000 0.218 357 G HA3 -0.307 3.654 3.960 0.002 0.000 0.218 357 G C 1.631 176.653 174.900 0.204 0.000 1.146 357 G CA 0.870 46.145 45.100 0.292 0.000 0.769 357 G HN 0.325 nan 8.290 nan 0.000 0.547 358 Y N 1.859 122.069 120.300 -0.149 0.000 2.128 358 Y HA -0.160 4.391 4.550 0.002 0.000 0.284 358 Y C 2.576 178.324 175.900 -0.253 0.000 1.154 358 Y CA 1.651 59.392 58.100 -0.597 0.000 1.149 358 Y CB -0.474 37.681 38.460 -0.508 0.000 0.976 358 Y HN 0.311 nan 8.280 nan 0.000 0.505 359 N N 0.221 118.878 118.700 -0.071 0.000 2.188 359 N HA -0.156 4.585 4.740 0.002 0.000 0.184 359 N C 1.671 177.168 175.510 -0.021 0.000 1.018 359 N CA 1.303 54.305 53.050 -0.080 0.000 0.858 359 N CB -0.267 38.236 38.487 0.027 0.000 0.989 359 N HN 0.449 nan 8.380 nan 0.000 0.426 360 L N 1.243 122.501 121.223 0.057 0.000 2.551 360 L HA -0.030 4.312 4.340 0.002 0.000 0.228 360 L C 2.284 179.222 176.870 0.114 0.000 1.153 360 L CA 0.525 55.446 54.840 0.136 0.000 0.851 360 L CB -0.286 41.896 42.059 0.205 0.000 0.959 360 L HN 0.248 nan 8.230 nan 0.000 0.451 361 S N -0.268 115.437 115.700 0.009 0.000 2.481 361 S HA 0.053 4.524 4.470 0.002 0.000 0.231 361 S C 1.091 175.670 174.600 -0.036 0.000 0.996 361 S CA 0.202 58.391 58.200 -0.018 0.000 0.942 361 S CB -0.248 62.912 63.200 -0.068 0.000 0.768 361 S HN 0.254 nan 8.310 nan 0.000 0.520 362 A N 3.271 126.074 122.820 -0.028 0.000 2.320 362 A HA 0.570 4.892 4.320 0.002 0.000 0.287 362 A C -0.612 177.012 177.584 0.066 0.000 1.181 362 A CA -1.891 50.139 52.037 -0.011 0.000 0.831 362 A CB 0.543 19.524 19.000 -0.031 0.000 1.102 362 A HN 0.266 nan 8.150 nan 0.000 0.513 363 P HA -0.252 nan 4.420 nan 0.000 0.216 363 P C 0.992 178.372 177.300 0.134 0.000 1.157 363 P CA 1.614 64.786 63.100 0.120 0.000 0.880 363 P CB 0.167 31.903 31.700 0.060 0.000 0.791 364 K N -0.795 119.646 120.400 0.068 0.000 2.097 364 K HA -0.147 4.174 4.320 0.002 0.000 0.206 364 K C 2.439 179.076 176.600 0.060 0.000 1.049 364 K CA 1.361 57.673 56.287 0.043 0.000 0.933 364 K CB -0.219 32.292 32.500 0.017 0.000 0.717 364 K HN 0.086 nan 8.250 nan 0.000 0.442 365 Q N -0.085 119.769 119.800 0.090 0.000 2.083 365 Q HA -0.078 4.263 4.340 0.002 0.000 0.198 365 Q C 1.746 177.811 176.000 0.107 0.000 0.969 365 Q CA 1.127 56.993 55.803 0.105 0.000 0.838 365 Q CB -0.344 28.459 28.738 0.108 0.000 0.900 365 Q HN 0.267 nan 8.270 nan 0.000 0.436 366 F N 1.358 121.317 119.950 0.015 0.000 2.126 366 F HA -0.235 4.293 4.527 0.002 0.000 0.299 366 F C 2.186 177.979 175.800 -0.012 0.000 1.096 366 F CA 1.505 59.512 58.000 0.011 0.000 1.255 366 F CB -0.113 38.891 39.000 0.007 0.000 0.997 366 F HN -0.041 nan 8.300 nan 0.000 0.479 367 R N 0.880 121.248 120.500 -0.220 0.000 2.103 367 R HA -0.168 4.173 4.340 0.002 0.000 0.242 367 R C 2.234 178.290 176.300 -0.407 0.000 1.142 367 R CA 2.128 58.014 56.100 -0.356 0.000 0.960 367 R CB -1.232 28.957 30.300 -0.185 0.000 0.858 367 R HN 0.355 nan 8.270 nan 0.000 0.439 368 S N 0.203 115.761 115.700 -0.236 0.000 2.370 368 S HA -0.158 4.313 4.470 0.002 0.000 0.226 368 S C 1.749 176.286 174.600 -0.105 0.000 1.033 368 S CA 1.714 59.862 58.200 -0.087 0.000 1.011 368 S CB -0.347 62.947 63.200 0.157 0.000 0.852 368 S HN 0.286 nan 8.310 nan 0.000 0.457 369 K N 1.596 121.886 120.400 -0.184 0.000 2.148 369 K HA 0.010 4.331 4.320 0.002 0.000 0.204 369 K C 2.015 178.434 176.600 -0.301 0.000 1.050 369 K CA 1.229 57.412 56.287 -0.173 0.000 0.942 369 K CB -0.250 32.185 32.500 -0.108 0.000 0.724 369 K HN 0.428 nan 8.250 nan 0.000 0.446 370 E N 0.053 119.896 120.200 -0.596 0.000 2.077 370 E HA -0.179 4.172 4.350 0.002 0.000 0.193 370 E C 1.810 178.226 176.600 -0.306 0.000 0.989 370 E CA 1.447 57.510 56.400 -0.560 0.000 0.800 370 E CB -0.076 29.160 29.700 -0.773 0.000 0.746 370 E HN 0.354 nan 8.360 nan 0.000 0.452 371 I N 0.906 121.320 120.570 -0.260 0.000 2.202 371 I HA -0.266 3.905 4.170 0.002 0.000 0.242 371 I C 2.733 178.809 176.117 -0.069 0.000 1.091 371 I CA 1.279 62.488 61.300 -0.152 0.000 1.368 371 I CB -0.414 37.499 38.000 -0.145 0.000 1.058 371 I HN 0.192 nan 8.210 nan 0.000 0.410 372 S N 1.112 116.791 115.700 -0.036 0.000 2.368 372 S HA -0.196 4.275 4.470 0.002 0.000 0.225 372 S C 1.957 176.552 174.600 -0.009 0.000 1.030 372 S CA 1.011 59.216 58.200 0.009 0.000 0.999 372 S CB -0.432 62.789 63.200 0.035 0.000 0.844 372 S HN 0.392 nan 8.310 nan 0.000 0.459 373 K N 1.142 121.513 120.400 -0.048 0.000 2.155 373 K HA 0.135 4.456 4.320 0.002 0.000 0.203 373 K C 2.411 178.978 176.600 -0.054 0.000 1.052 373 K CA 1.250 57.513 56.287 -0.040 0.000 0.948 373 K CB -0.207 32.255 32.500 -0.062 0.000 0.728 373 K HN 0.350 nan 8.250 nan 0.000 0.448 374 S N 0.729 116.345 115.700 -0.140 0.000 2.414 374 S HA -0.091 4.380 4.470 0.002 0.000 0.227 374 S C 2.000 176.633 174.600 0.054 0.000 1.022 374 S CA 1.307 59.390 58.200 -0.195 0.000 0.958 374 S CB -0.059 62.987 63.200 -0.256 0.000 0.797 374 S HN 0.412 nan 8.310 nan 0.000 0.493 375 S N 1.249 116.961 115.700 0.021 0.000 2.474 375 S HA 0.039 4.510 4.470 0.002 0.000 0.235 375 S C 1.698 176.326 174.600 0.046 0.000 0.997 375 S CA 0.573 58.794 58.200 0.035 0.000 0.949 375 S CB -0.575 62.638 63.200 0.022 0.000 0.766 375 S HN 0.246 nan 8.310 nan 0.000 0.517 376 V N 2.612 122.565 119.914 0.065 0.000 2.828 376 V HA -0.066 4.055 4.120 0.002 0.000 0.260 376 V C 1.840 177.954 176.094 0.033 0.000 1.101 376 V CA 1.854 64.184 62.300 0.050 0.000 1.123 376 V CB -0.611 31.247 31.823 0.058 0.000 0.704 376 V HN 0.821 nan 8.190 nan 0.000 0.493 377 I N -4.562 116.024 120.570 0.027 0.000 3.968 377 I HA 0.170 4.342 4.170 0.002 0.000 0.328 377 I C 1.661 177.739 176.117 -0.064 0.000 1.290 377 I CA 0.322 61.601 61.300 -0.035 0.000 1.163 377 I CB -0.418 37.513 38.000 -0.116 0.000 1.024 377 I HN 0.054 nan 8.210 nan 0.000 0.413 378 D N 3.300 123.675 120.400 -0.041 0.000 2.116 378 D HA -0.250 4.391 4.640 0.002 0.000 0.193 378 D C 1.726 177.981 176.300 -0.075 0.000 0.998 378 D CA 2.239 56.198 54.000 -0.067 0.000 0.836 378 D CB -0.354 40.416 40.800 -0.048 0.000 0.951 378 D HN 0.651 nan 8.370 nan 0.000 0.449 379 D N 0.854 121.230 120.400 -0.040 0.000 2.178 379 D HA -0.137 4.505 4.640 0.002 0.000 0.202 379 D C 2.349 178.635 176.300 -0.022 0.000 0.974 379 D CA 0.418 54.407 54.000 -0.019 0.000 0.841 379 D CB -0.657 40.153 40.800 0.017 0.000 0.953 379 D HN 0.303 nan 8.370 nan 0.000 0.478 380 I N 0.648 121.197 120.570 -0.034 0.000 2.226 380 I HA -0.228 3.944 4.170 0.002 0.000 0.245 380 I C 2.390 178.467 176.117 -0.066 0.000 1.100 380 I CA 0.643 61.926 61.300 -0.029 0.000 1.374 380 I CB -0.176 37.810 38.000 -0.024 0.000 1.057 380 I HN -0.050 nan 8.210 nan 0.000 0.413 381 I N 1.225 121.686 120.570 -0.182 0.000 2.252 381 I HA -0.199 3.972 4.170 0.002 0.000 0.245 381 I C 2.778 178.780 176.117 -0.191 0.000 1.102 381 I CA 1.510 62.566 61.300 -0.405 0.000 1.385 381 I CB -1.635 36.005 38.000 -0.600 0.000 1.064 381 I HN 0.156 nan 8.210 nan 0.000 0.414 382 A N 0.809 123.568 122.820 -0.102 0.000 2.121 382 A HA -0.116 4.205 4.320 0.002 0.000 0.218 382 A C 2.387 179.990 177.584 0.031 0.000 1.154 382 A CA 1.495 53.518 52.037 -0.024 0.000 0.679 382 A CB -0.610 18.374 19.000 -0.027 0.000 0.795 382 A HN 0.550 nan 8.150 nan 0.000 0.458 383 S N -0.634 115.087 115.700 0.034 0.000 2.522 383 S HA 0.013 4.485 4.470 0.002 0.000 0.227 383 S C 0.568 175.213 174.600 0.074 0.000 0.986 383 S CA 0.447 58.679 58.200 0.053 0.000 0.929 383 S CB -0.194 63.030 63.200 0.041 0.000 0.769 383 S HN 0.422 nan 8.310 nan 0.000 0.529 384 N N 1.801 120.573 118.700 0.120 0.000 2.617 384 N HA 0.185 4.926 4.740 0.002 0.000 0.263 384 N C -0.982 174.628 175.510 0.167 0.000 1.074 384 N CA -0.194 52.938 53.050 0.136 0.000 0.841 384 N CB 1.730 40.307 38.487 0.151 0.000 1.221 384 N HN 0.320 nan 8.380 nan 0.000 0.529 385 D N 2.890 123.358 120.400 0.113 0.000 2.340 385 D HA 0.053 4.694 4.640 0.002 0.000 0.220 385 D C 1.438 177.769 176.300 0.053 0.000 1.039 385 D CA 0.109 54.170 54.000 0.101 0.000 0.866 385 D CB 0.234 41.091 40.800 0.095 0.000 0.913 385 D HN 0.517 nan 8.370 nan 0.000 0.523 386 I N -0.209 120.376 120.570 0.026 0.000 2.400 386 I HA -0.102 4.069 4.170 0.002 0.000 0.248 386 I C 2.197 178.268 176.117 -0.078 0.000 1.109 386 I CA 0.615 61.906 61.300 -0.015 0.000 1.425 386 I CB 0.049 38.036 38.000 -0.020 0.000 1.094 386 I HN 0.003 nan 8.210 nan 0.000 0.425 387 L N -0.888 120.253 121.223 -0.138 0.000 2.168 387 L HA -0.012 4.330 4.340 0.002 0.000 0.203 387 L C 0.131 176.712 176.870 -0.481 0.000 1.078 387 L CA 0.618 55.239 54.840 -0.366 0.000 0.780 387 L CB -0.191 41.534 42.059 -0.556 0.000 0.939 387 L HN 0.109 nan 8.230 nan 0.000 0.451 388 Y N 1.435 121.729 120.300 -0.009 0.000 2.417 388 Y HA 0.336 4.887 4.550 0.002 0.000 0.336 388 Y C -0.170 175.732 175.900 0.003 0.000 0.961 388 Y CA -1.063 57.034 58.100 -0.004 0.000 1.215 388 Y CB 0.545 39.002 38.460 -0.005 0.000 1.120 388 Y HN 0.206 nan 8.280 nan 0.000 0.499 389 N N -1.085 117.679 118.700 0.107 0.000 3.106 389 N HA 0.244 4.985 4.740 0.002 0.000 0.253 389 N C -0.431 175.111 175.510 0.052 0.000 1.506 389 N CA -0.817 52.275 53.050 0.071 0.000 0.876 389 N CB 0.672 39.184 38.487 0.041 0.000 1.452 389 N HN 0.103 nan 8.380 nan 0.000 0.542 390 D N -0.036 120.387 120.400 0.039 0.000 2.144 390 D HA -0.091 4.551 4.640 0.002 0.000 0.199 390 D C 0.980 177.293 176.300 0.022 0.000 0.984 390 D CA 1.452 55.469 54.000 0.030 0.000 0.834 390 D CB 0.026 40.840 40.800 0.023 0.000 0.955 390 D HN 0.521 nan 8.370 nan 0.000 0.465 391 K N -0.031 120.378 120.400 0.014 0.000 2.025 391 K HA 0.027 4.349 4.320 0.002 0.000 0.207 391 K C 2.031 178.632 176.600 0.002 0.000 1.049 391 K CA 0.690 56.980 56.287 0.006 0.000 0.933 391 K CB 0.006 32.506 32.500 -0.000 0.000 0.714 391 K HN 0.161 nan 8.250 nan 0.000 0.438 392 L N -0.318 120.901 121.223 -0.006 0.000 2.567 392 L HA 0.191 4.532 4.340 0.002 0.000 0.225 392 L C 0.477 177.347 176.870 -0.001 0.000 1.119 392 L CA -0.127 54.701 54.840 -0.020 0.000 0.871 392 L CB 0.169 42.193 42.059 -0.058 0.000 1.036 392 L HN 0.303 nan 8.230 nan 0.000 0.459 393 G N 1.813 110.629 108.800 0.028 0.000 3.067 393 G HA2 -0.158 3.804 3.960 0.002 0.000 0.686 393 G HA3 -0.158 3.804 3.960 0.002 0.000 0.686 393 G C -0.054 174.921 174.900 0.124 0.000 1.119 393 G CA -0.248 44.889 45.100 0.062 0.000 0.790 393 G HN 0.376 nan 8.290 nan 0.000 0.605 394 K N 0.362 120.852 120.400 0.150 0.000 2.537 394 K HA 0.404 4.725 4.320 0.002 0.000 0.206 394 K C 0.435 177.129 176.600 0.157 0.000 1.041 394 K CA -0.452 55.974 56.287 0.232 0.000 1.090 394 K CB 1.117 33.700 32.500 0.140 0.000 0.833 394 K HN 0.510 nan 8.250 nan 0.000 0.493 395 K N 1.211 121.701 120.400 0.150 0.000 2.259 395 K HA 0.372 4.693 4.320 0.002 0.000 0.249 395 K C -1.349 175.307 176.600 0.094 0.000 0.942 395 K CA -0.784 55.544 56.287 0.068 0.000 0.816 395 K CB 2.101 34.634 32.500 0.054 0.000 1.155 395 K HN -0.034 nan 8.250 nan 0.000 0.428 396 V N 3.357 123.281 119.914 0.016 0.000 2.376 396 V HA 0.141 4.262 4.120 0.002 0.000 0.287 396 V C -1.104 175.009 176.094 0.030 0.000 1.015 396 V CA -0.968 61.348 62.300 0.028 0.000 0.834 396 V CB 1.374 33.154 31.823 -0.071 0.000 1.001 396 V HN 0.847 nan 8.190 nan 0.000 0.428 397 D N 3.029 123.465 120.400 0.060 0.000 2.458 397 D HA 0.218 4.859 4.640 0.002 0.000 0.243 397 D C -0.117 176.237 176.300 0.091 0.000 1.146 397 D CA 0.856 54.897 54.000 0.068 0.000 0.877 397 D CB 0.193 41.033 40.800 0.066 0.000 1.176 397 D HN 0.693 nan 8.370 nan 0.000 0.461 398 H N 1.082 120.127 119.070 -0.041 0.000 2.934 398 H HA 0.439 4.996 4.556 0.002 0.000 0.340 398 H C -1.159 174.123 175.328 -0.077 0.000 1.008 398 H CA -1.046 54.957 56.048 -0.076 0.000 1.317 398 H CB 0.706 30.424 29.762 -0.073 0.000 1.670 398 H HN 0.632 nan 8.280 nan 0.000 0.516 399 C N 5.583 124.855 119.300 -0.047 0.000 2.563 399 C HA 0.707 5.169 4.460 0.002 0.000 0.314 399 C C -0.817 174.031 174.990 -0.238 0.000 1.199 399 C CA -0.850 58.082 59.018 -0.143 0.000 1.564 399 C CB 0.527 28.215 27.740 -0.085 0.000 2.173 399 C HN 0.577 nan 8.230 nan 0.000 0.485 400 I N 3.457 123.928 120.570 -0.164 0.000 2.436 400 I HA 0.645 4.817 4.170 0.002 0.000 0.289 400 I C -0.384 175.814 176.117 0.136 0.000 1.010 400 I CA -0.530 60.716 61.300 -0.090 0.000 1.098 400 I CB 1.587 39.516 38.000 -0.119 0.000 1.266 400 I HN 0.667 nan 8.210 nan 0.000 0.434 401 V N 7.299 127.290 119.914 0.128 0.000 2.709 401 V HA 0.562 4.683 4.120 0.002 0.000 0.308 401 V C -0.324 175.892 176.094 0.204 0.000 1.062 401 V CA -0.486 61.923 62.300 0.182 0.000 0.901 401 V CB 2.998 34.967 31.823 0.244 0.000 1.003 401 V HN 0.476 nan 8.190 nan 0.000 0.425 402 I N 5.054 125.689 120.570 0.108 0.000 2.500 402 I HA 0.508 4.680 4.170 0.002 0.000 0.286 402 I C -0.710 175.428 176.117 0.035 0.000 1.063 402 I CA -0.654 60.737 61.300 0.153 0.000 1.062 402 I CB 1.919 40.111 38.000 0.320 0.000 1.223 402 I HN 0.386 nan 8.210 nan 0.000 0.435 403 K N 5.021 125.489 120.400 0.114 0.000 2.259 403 K HA 0.386 4.708 4.320 0.002 0.000 0.252 403 K C -1.100 175.618 176.600 0.198 0.000 0.936 403 K CA -0.929 55.421 56.287 0.106 0.000 0.810 403 K CB 2.536 35.076 32.500 0.066 0.000 1.143 403 K HN 0.399 nan 8.250 nan 0.000 0.427 404 Y N 3.247 123.591 120.300 0.073 0.000 2.404 404 Y HA 0.240 4.792 4.550 0.003 0.000 0.344 404 Y C -0.660 175.291 175.900 0.085 0.000 0.995 404 Y CA -0.331 57.833 58.100 0.106 0.000 1.201 404 Y CB 0.634 39.178 38.460 0.140 0.000 1.151 404 Y HN 0.341 nan 8.280 nan 0.000 0.517 405 M N 7.526 126.910 119.600 -0.359 0.000 1.980 405 M HA 0.181 4.662 4.480 0.002 0.000 0.282 405 M C 0.847 176.872 176.300 -0.458 0.000 0.878 405 M CA -0.471 54.624 55.300 -0.342 0.000 0.900 405 M CB 1.631 34.162 32.600 -0.115 0.000 1.577 405 M HN 0.782 nan 8.290 nan 0.000 0.396 406 K N 2.402 122.377 120.400 -0.708 0.000 2.089 406 K HA -0.161 4.161 4.320 0.002 0.000 0.210 406 K C -0.947 175.537 176.600 -0.193 0.000 1.048 406 K CA 2.055 58.058 56.287 -0.473 0.000 0.926 406 K CB -0.311 31.994 32.500 -0.325 0.000 0.714 406 K HN 0.333 nan 8.250 nan 0.000 0.448 407 P HA -0.174 nan 4.420 nan 0.000 0.217 407 P C 1.148 178.432 177.300 -0.027 0.000 1.148 407 P CA 1.429 64.490 63.100 -0.064 0.000 0.828 407 P CB -0.042 31.627 31.700 -0.052 0.000 0.783 408 V N -4.907 115.002 119.914 -0.008 0.000 3.461 408 V HA 0.231 4.352 4.120 0.002 0.000 0.267 408 V C 1.413 177.513 176.094 0.010 0.000 1.186 408 V CA 0.733 63.048 62.300 0.025 0.000 1.154 408 V CB -1.449 30.418 31.823 0.074 0.000 0.802 408 V HN 0.317 nan 8.190 nan 0.000 0.474 409 G N 1.126 109.922 108.800 -0.007 0.000 2.614 409 G HA2 -0.503 3.458 3.960 0.002 0.000 0.303 409 G HA3 -0.503 3.458 3.960 0.002 0.000 0.303 409 G C 0.483 175.399 174.900 0.027 0.000 1.270 409 G CA 0.946 46.051 45.100 0.008 0.000 0.988 409 G HN 0.606 nan 8.290 nan 0.000 0.551 410 D N 0.521 120.936 120.400 0.025 0.000 2.363 410 D HA 0.206 4.848 4.640 0.002 0.000 0.220 410 D C 1.517 177.829 176.300 0.020 0.000 0.994 410 D CA 1.138 55.155 54.000 0.029 0.000 0.890 410 D CB -0.153 40.661 40.800 0.022 0.000 0.906 410 D HN 0.295 nan 8.370 nan 0.000 0.530 411 S N 1.261 116.969 115.700 0.013 0.000 3.869 411 S HA 0.036 4.507 4.470 0.002 0.000 0.241 411 S C 0.004 174.587 174.600 -0.030 0.000 1.363 411 S CA -0.532 57.669 58.200 0.001 0.000 0.894 411 S CB 0.254 63.461 63.200 0.011 0.000 1.519 411 S HN 0.142 nan 8.310 nan 0.000 0.470 412 K N 2.710 123.089 120.400 -0.035 0.000 2.489 412 K HA 0.056 4.377 4.320 0.002 0.000 0.278 412 K C -0.714 175.782 176.600 -0.173 0.000 1.000 412 K CA 0.216 56.454 56.287 -0.082 0.000 1.012 412 K CB 0.402 32.883 32.500 -0.031 0.000 0.903 412 K HN 0.216 nan 8.250 nan 0.000 0.485 413 V N 3.613 123.312 119.914 -0.358 0.000 2.347 413 V HA 0.399 4.520 4.120 0.002 0.000 0.280 413 V C -0.022 175.853 176.094 -0.364 0.000 1.021 413 V CA -0.856 61.160 62.300 -0.472 0.000 0.847 413 V CB 1.031 32.405 31.823 -0.748 0.000 0.990 413 V HN 0.838 nan 8.190 nan 0.000 0.444 414 A N 7.068 129.745 122.820 -0.239 0.000 2.288 414 A HA 0.908 5.229 4.320 0.002 0.000 0.320 414 A C -0.465 177.090 177.584 -0.048 0.000 1.217 414 A CA -0.540 51.445 52.037 -0.086 0.000 0.840 414 A CB 0.761 19.740 19.000 -0.034 0.000 1.179 414 A HN 0.814 nan 8.150 nan 0.000 0.504 415 M N 2.586 122.243 119.600 0.094 0.000 2.197 415 M HA 0.391 4.872 4.480 0.002 0.000 0.301 415 M C -1.612 174.830 176.300 0.237 0.000 0.987 415 M CA -0.358 55.053 55.300 0.186 0.000 0.921 415 M CB 2.050 34.804 32.600 0.257 0.000 1.569 415 M HN 0.687 nan 8.290 nan 0.000 0.431 416 D N 1.323 121.844 120.400 0.201 0.000 2.547 416 D HA 0.486 5.128 4.640 0.002 0.000 0.231 416 D C -1.262 175.149 176.300 0.186 0.000 1.099 416 D CA -0.536 53.551 54.000 0.145 0.000 0.901 416 D CB 2.007 42.907 40.800 0.167 0.000 1.478 416 D HN 0.503 nan 8.370 nan 0.000 0.471 417 E N 0.923 121.173 120.200 0.083 0.000 2.260 417 E HA 0.280 4.631 4.350 0.002 0.000 0.266 417 E C -1.484 175.154 176.600 0.063 0.000 0.887 417 E CA -0.725 55.765 56.400 0.150 0.000 0.777 417 E CB 0.891 30.668 29.700 0.128 0.000 1.205 417 E HN 0.369 nan 8.360 nan 0.000 0.414 418 Y N 3.392 123.768 120.300 0.128 0.000 2.369 418 Y HA 0.270 4.822 4.550 0.003 0.000 0.337 418 Y C -0.860 175.159 175.900 0.199 0.000 0.961 418 Y CA -0.702 57.474 58.100 0.125 0.000 1.186 418 Y CB 0.811 39.326 38.460 0.091 0.000 1.139 418 Y HN 0.463 nan 8.280 nan 0.000 0.494 419 Y N 2.575 122.960 120.300 0.142 0.000 2.342 419 Y HA 0.629 5.180 4.550 0.001 0.000 0.338 419 Y C -0.444 175.538 175.900 0.138 0.000 0.965 419 Y CA -0.881 57.294 58.100 0.126 0.000 1.159 419 Y CB 0.978 39.484 38.460 0.078 0.000 1.157 419 Y HN 0.516 nan 8.280 nan 0.000 0.486 420 S N 4.155 119.778 115.700 -0.128 0.000 2.599 420 S HA 0.467 4.938 4.470 0.002 0.000 0.294 420 S C -1.141 173.306 174.600 -0.255 0.000 1.094 420 S CA -1.102 57.017 58.200 -0.135 0.000 0.931 420 S CB 1.699 64.863 63.200 -0.060 0.000 1.093 420 S HN 0.624 nan 8.310 nan 0.000 0.488 421 E N 1.115 121.172 120.200 -0.239 0.000 2.216 421 E HA 0.513 4.865 4.350 0.002 0.000 0.279 421 E C -0.789 175.637 176.600 -0.290 0.000 0.997 421 E CA -0.354 55.824 56.400 -0.371 0.000 0.817 421 E CB 0.990 30.505 29.700 -0.309 0.000 1.096 421 E HN 0.357 nan 8.360 nan 0.000 0.393 422 L N 2.061 123.092 121.223 -0.320 0.000 2.267 422 L HA 0.504 4.846 4.340 0.002 0.000 0.264 422 L C 0.357 177.110 176.870 -0.195 0.000 1.021 422 L CA -1.385 53.332 54.840 -0.206 0.000 0.861 422 L CB 0.962 42.929 42.059 -0.153 0.000 1.443 422 L HN 0.543 nan 8.230 nan 0.000 0.475 423 M N 0.042 119.562 119.600 -0.134 0.000 2.232 423 M HA 0.287 4.768 4.480 0.002 0.000 0.321 423 M C 0.151 176.390 176.300 -0.102 0.000 1.101 423 M CA -0.036 55.199 55.300 -0.110 0.000 1.181 423 M CB 0.184 32.738 32.600 -0.077 0.000 1.432 423 M HN 0.442 nan 8.290 nan 0.000 0.457 424 L N 1.393 122.566 121.223 -0.084 0.000 3.678 424 L HA -0.272 4.070 4.340 0.002 0.000 0.425 424 L C 0.937 177.767 176.870 -0.067 0.000 1.240 424 L CA 0.734 55.536 54.840 -0.062 0.000 0.876 424 L CB -2.761 39.273 42.059 -0.042 0.000 1.766 424 L HN 1.349 nan 8.230 nan 0.000 0.917 425 G N -1.849 106.887 108.800 -0.107 0.000 2.179 425 G HA2 -0.185 3.776 3.960 0.002 0.000 0.260 425 G HA3 -0.185 3.776 3.960 0.002 0.000 0.260 425 G C 0.591 175.395 174.900 -0.161 0.000 0.977 425 G CA 0.197 45.233 45.100 -0.106 0.000 0.641 425 G HN 1.089 nan 8.290 nan 0.000 0.533 426 G N -1.153 107.527 108.800 -0.199 0.000 2.580 426 G HA2 0.634 4.596 3.960 0.002 0.000 0.278 426 G HA3 0.634 4.596 3.960 0.002 0.000 0.278 426 G C -0.473 174.161 174.900 -0.444 0.000 1.212 426 G CA -0.118 44.886 45.100 -0.160 0.000 0.939 426 G HN 0.605 nan 8.290 nan 0.000 0.513 427 H N -1.464 117.554 119.070 -0.087 0.000 3.008 427 H HA 0.450 5.006 4.556 0.002 0.000 0.354 427 H C -0.460 174.808 175.328 -0.101 0.000 1.252 427 H CA -0.782 55.154 56.048 -0.186 0.000 1.117 427 H CB 2.049 31.632 29.762 -0.298 0.000 1.857 427 H HN 0.530 nan 8.280 nan 0.000 0.547 428 N N 1.179 119.882 118.700 0.006 0.000 2.296 428 N HA 0.315 5.056 4.740 0.002 0.000 0.294 428 N C -1.355 174.236 175.510 0.135 0.000 1.033 428 N CA -0.555 52.529 53.050 0.057 0.000 0.839 428 N CB 2.054 40.549 38.487 0.013 0.000 1.395 428 N HN 0.552 nan 8.380 nan 0.000 0.479 429 R N 5.084 125.707 120.500 0.205 0.000 2.435 429 R HA 0.427 4.768 4.340 0.002 0.000 0.308 429 R C -1.160 175.266 176.300 0.211 0.000 0.975 429 R CA -0.476 55.799 56.100 0.292 0.000 0.867 429 R CB 0.762 31.259 30.300 0.328 0.000 1.171 429 R HN 0.557 nan 8.270 nan 0.000 0.470 430 I N 3.252 123.962 120.570 0.232 0.000 2.355 430 I HA 0.241 4.413 4.170 0.002 0.000 0.288 430 I C -0.339 175.922 176.117 0.241 0.000 0.999 430 I CA -0.448 60.969 61.300 0.196 0.000 1.163 430 I CB 2.043 40.131 38.000 0.147 0.000 1.316 430 I HN 0.484 nan 8.210 nan 0.000 0.454 431 S N 7.256 123.067 115.700 0.186 0.000 2.475 431 S HA 0.706 5.177 4.470 0.002 0.000 0.298 431 S C -0.314 174.394 174.600 0.180 0.000 1.119 431 S CA -0.523 57.790 58.200 0.188 0.000 1.085 431 S CB 1.479 64.765 63.200 0.144 0.000 1.028 431 S HN 0.355 nan 8.310 nan 0.000 0.489 432 I N 2.640 123.333 120.570 0.206 0.000 2.647 432 I HA 0.373 4.544 4.170 0.002 0.000 0.295 432 I C -0.585 175.657 176.117 0.208 0.000 1.078 432 I CA -0.644 60.769 61.300 0.189 0.000 1.048 432 I CB 2.070 40.181 38.000 0.185 0.000 1.239 432 I HN 0.611 nan 8.210 nan 0.000 0.421 433 H N 5.585 124.711 119.070 0.092 0.000 2.727 433 H HA 0.404 4.961 4.556 0.002 0.000 0.330 433 H C -1.773 173.592 175.328 0.061 0.000 0.986 433 H CA -0.485 55.610 56.048 0.078 0.000 1.251 433 H CB 1.657 31.459 29.762 0.067 0.000 1.493 433 H HN 0.559 nan 8.280 nan 0.000 0.515 434 N N 5.087 123.656 118.700 -0.219 0.000 2.483 434 N HA 0.139 4.880 4.740 0.002 0.000 0.267 434 N C -1.358 174.029 175.510 -0.205 0.000 0.998 434 N CA -0.442 52.538 53.050 -0.118 0.000 0.918 434 N CB 1.541 40.007 38.487 -0.034 0.000 1.215 434 N HN 0.251 nan 8.380 nan 0.000 0.500 435 V N 3.751 123.592 119.914 -0.122 0.000 2.389 435 V HA 0.231 4.352 4.120 0.002 0.000 0.264 435 V C 0.052 176.124 176.094 -0.037 0.000 1.049 435 V CA -0.608 61.637 62.300 -0.091 0.000 0.932 435 V CB 0.050 31.877 31.823 0.007 0.000 1.011 435 V HN 0.683 nan 8.190 nan 0.000 0.475 436 C N 4.937 124.208 119.300 -0.048 0.000 2.223 436 C HA 0.322 4.784 4.460 0.002 0.000 0.324 436 C C 0.859 175.850 174.990 0.002 0.000 1.196 436 C CA -1.002 58.009 59.018 -0.012 0.000 1.628 436 C CB -0.628 27.106 27.740 -0.011 0.000 2.229 436 C HN 0.809 nan 8.230 nan 0.000 0.486 437 E N 2.076 122.288 120.200 0.020 0.000 1.791 437 E HA -0.010 4.341 4.350 0.002 0.000 0.263 437 E C 0.309 176.929 176.600 0.032 0.000 1.213 437 E CA -0.106 56.310 56.400 0.026 0.000 0.991 437 E CB 0.329 30.050 29.700 0.036 0.000 1.068 437 E HN 0.548 nan 8.360 nan 0.000 0.417 438 D N 1.168 121.585 120.400 0.029 0.000 2.154 438 D HA -0.195 4.446 4.640 0.002 0.000 0.190 438 D C 1.560 177.885 176.300 0.042 0.000 1.003 438 D CA 1.516 55.539 54.000 0.037 0.000 0.849 438 D CB 0.068 40.892 40.800 0.040 0.000 0.942 438 D HN 0.199 nan 8.370 nan 0.000 0.446 439 S N -0.637 115.084 115.700 0.034 0.000 2.402 439 S HA 0.004 4.475 4.470 0.002 0.000 0.229 439 S C 2.059 176.682 174.600 0.039 0.000 1.021 439 S CA 0.301 58.519 58.200 0.031 0.000 0.974 439 S CB 0.008 63.217 63.200 0.016 0.000 0.800 439 S HN 0.259 nan 8.310 nan 0.000 0.484 440 L N 0.604 121.852 121.223 0.042 0.000 2.217 440 L HA 0.047 4.388 4.340 0.002 0.000 0.211 440 L C 1.969 178.886 176.870 0.077 0.000 1.107 440 L CA 0.685 55.557 54.840 0.054 0.000 0.783 440 L CB -0.354 41.736 42.059 0.051 0.000 0.919 440 L HN 0.289 nan 8.230 nan 0.000 0.442 441 L N -0.659 120.607 121.223 0.072 0.000 2.127 441 L HA -0.036 4.305 4.340 0.002 0.000 0.203 441 L C 2.790 179.717 176.870 0.095 0.000 1.080 441 L CA 0.898 55.789 54.840 0.085 0.000 0.768 441 L CB -0.443 41.658 42.059 0.069 0.000 0.924 441 L HN 0.180 nan 8.230 nan 0.000 0.444 442 A N -0.567 122.301 122.820 0.080 0.000 1.897 442 A HA -0.141 4.180 4.320 0.002 0.000 0.215 442 A C 2.312 179.941 177.584 0.076 0.000 1.181 442 A CA 1.930 54.015 52.037 0.081 0.000 0.620 442 A CB -0.812 18.226 19.000 0.063 0.000 0.821 442 A HN 0.320 nan 8.150 nan 0.000 0.443 443 T N 1.043 115.638 114.554 0.069 0.000 2.665 443 T HA -0.110 4.241 4.350 0.002 0.000 0.268 443 T C -0.260 174.490 174.700 0.083 0.000 1.035 443 T CA 1.908 64.049 62.100 0.069 0.000 1.151 443 T CB -1.133 67.776 68.868 0.069 0.000 0.862 443 T HN 0.506 nan 8.240 nan 0.000 0.438 444 P HA 0.042 nan 4.420 nan 0.000 0.223 444 P C 1.466 178.801 177.300 0.059 0.000 1.151 444 P CA 0.869 64.033 63.100 0.107 0.000 0.787 444 P CB -0.248 31.547 31.700 0.158 0.000 0.788 445 L N -1.139 120.137 121.223 0.088 0.000 2.131 445 L HA -0.042 4.300 4.340 0.002 0.000 0.206 445 L C 2.762 179.557 176.870 -0.124 0.000 1.087 445 L CA 0.946 55.826 54.840 0.067 0.000 0.767 445 L CB -0.746 41.457 42.059 0.239 0.000 0.917 445 L HN -0.143 nan 8.230 nan 0.000 0.441 446 I N 0.205 120.753 120.570 -0.037 0.000 2.226 446 I HA -0.310 3.862 4.170 0.002 0.000 0.245 446 I C 2.475 178.546 176.117 -0.077 0.000 1.100 446 I CA 1.521 62.787 61.300 -0.058 0.000 1.374 446 I CB -0.146 37.849 38.000 -0.007 0.000 1.057 446 I HN 0.164 nan 8.210 nan 0.000 0.413 447 I N 0.635 121.196 120.570 -0.016 0.000 2.163 447 I HA -0.336 3.835 4.170 0.002 0.000 0.243 447 I C 2.130 178.185 176.117 -0.103 0.000 1.085 447 I CA 1.453 62.782 61.300 0.050 0.000 1.347 447 I CB -0.530 37.445 38.000 -0.043 0.000 1.044 447 I HN 0.256 nan 8.210 nan 0.000 0.408 448 D N 0.882 121.099 120.400 -0.304 0.000 2.104 448 D HA -0.164 4.478 4.640 0.002 0.000 0.194 448 D C 2.334 178.133 176.300 -0.836 0.000 0.994 448 D CA 1.298 54.934 54.000 -0.607 0.000 0.830 448 D CB -0.374 39.881 40.800 -0.908 0.000 0.959 448 D HN 0.290 nan 8.370 nan 0.000 0.452 449 L N 0.251 120.986 121.223 -0.815 0.000 2.042 449 L HA -0.174 4.167 4.340 0.002 0.000 0.210 449 L C 2.571 179.281 176.870 -0.267 0.000 1.076 449 L CA 0.757 55.267 54.840 -0.551 0.000 0.749 449 L CB -0.328 41.548 42.059 -0.305 0.000 0.893 449 L HN 0.052 nan 8.230 nan 0.000 0.432 450 L N -1.495 119.616 121.223 -0.187 0.000 2.027 450 L HA -0.167 4.174 4.340 0.002 0.000 0.206 450 L C 2.507 179.367 176.870 -0.017 0.000 1.074 450 L CA 0.718 55.480 54.840 -0.129 0.000 0.745 450 L CB -0.588 41.311 42.059 -0.266 0.000 0.898 450 L HN 0.026 nan 8.230 nan 0.000 0.433 451 V N -0.459 119.490 119.914 0.058 0.000 2.295 451 V HA -0.298 3.823 4.120 0.002 0.000 0.246 451 V C 2.599 178.758 176.094 0.108 0.000 1.049 451 V CA 1.627 64.000 62.300 0.121 0.000 1.024 451 V CB -0.395 31.463 31.823 0.059 0.000 0.648 451 V HN 0.366 nan 8.190 nan 0.000 0.447 452 M N -0.519 119.080 119.600 -0.001 0.000 2.175 452 M HA -0.109 4.373 4.480 0.002 0.000 0.264 452 M C 2.252 178.663 176.300 0.185 0.000 1.063 452 M CA 1.745 57.105 55.300 0.100 0.000 1.119 452 M CB -1.627 30.977 32.600 0.007 0.000 1.377 452 M HN 0.392 nan 8.290 nan 0.000 0.415 453 T N 0.181 114.796 114.554 0.101 0.000 2.777 453 T HA -0.140 4.211 4.350 0.002 0.000 0.266 453 T C 1.829 176.681 174.700 0.252 0.000 1.040 453 T CA 1.283 63.481 62.100 0.163 0.000 1.141 453 T CB -0.122 68.812 68.868 0.110 0.000 0.868 453 T HN 0.340 nan 8.240 nan 0.000 0.444 454 E N 0.671 120.991 120.200 0.200 0.000 2.077 454 E HA -0.130 4.222 4.350 0.002 0.000 0.193 454 E C 1.979 178.736 176.600 0.261 0.000 0.989 454 E CA 1.054 57.575 56.400 0.201 0.000 0.800 454 E CB -0.385 29.412 29.700 0.161 0.000 0.746 454 E HN 0.495 nan 8.360 nan 0.000 0.452 455 F N 1.142 121.192 119.950 0.166 0.000 2.095 455 F HA -0.256 4.273 4.527 0.003 0.000 0.298 455 F C 2.569 178.540 175.800 0.285 0.000 1.104 455 F CA 1.776 59.889 58.000 0.188 0.000 1.232 455 F CB -0.571 38.529 39.000 0.167 0.000 0.987 455 F HN 0.107 nan 8.300 nan 0.000 0.475 456 C N 0.235 119.788 119.300 0.420 0.000 2.419 456 C HA -0.155 4.307 4.460 0.002 0.000 0.281 456 C C 2.811 178.157 174.990 0.593 0.000 1.336 456 C CA 1.636 60.966 59.018 0.520 0.000 1.770 456 C CB -1.827 26.128 27.740 0.360 0.000 1.929 456 C HN 0.715 nan 8.230 nan 0.000 0.509 457 T N -1.589 113.253 114.554 0.479 0.000 3.072 457 T HA -0.063 4.289 4.350 0.002 0.000 0.266 457 T C 1.542 176.320 174.700 0.129 0.000 1.127 457 T CA 0.892 63.190 62.100 0.329 0.000 1.107 457 T CB -0.359 68.595 68.868 0.143 0.000 0.910 457 T HN 0.590 nan 8.240 nan 0.000 0.513 458 R N 0.314 120.843 120.500 0.049 0.000 2.393 458 R HA 0.363 4.704 4.340 0.002 0.000 0.244 458 R C -0.501 175.743 176.300 -0.092 0.000 0.920 458 R CA -0.150 55.913 56.100 -0.062 0.000 1.076 458 R CB 0.678 30.902 30.300 -0.127 0.000 1.119 458 R HN 0.290 nan 8.270 nan 0.000 0.524 459 V N 1.311 121.227 119.914 0.002 0.000 2.435 459 V HA 0.325 4.446 4.120 0.002 0.000 0.290 459 V C 0.078 176.192 176.094 0.034 0.000 1.030 459 V CA -0.503 61.822 62.300 0.042 0.000 0.881 459 V CB 1.682 33.633 31.823 0.212 0.000 0.983 459 V HN 0.247 nan 8.190 nan 0.000 0.445 460 S N 4.060 119.792 115.700 0.053 0.000 2.697 460 S HA 0.974 5.446 4.470 0.002 0.000 0.289 460 S C -1.163 173.539 174.600 0.170 0.000 1.149 460 S CA -0.773 57.420 58.200 -0.013 0.000 0.850 460 S CB 2.408 65.561 63.200 -0.078 0.000 1.151 460 S HN 1.050 nan 8.310 nan 0.000 0.491 461 Y N -1.775 118.600 120.300 0.126 0.000 2.741 461 Y HA 0.788 5.339 4.550 0.002 0.000 0.339 461 Y C -1.650 174.143 175.900 -0.178 0.000 1.226 461 Y CA -1.243 56.803 58.100 -0.089 0.000 1.072 461 Y CB 0.791 38.789 38.460 -0.771 0.000 1.331 461 Y HN 1.056 nan 8.280 nan 0.000 0.453 462 K N 0.691 120.965 120.400 -0.210 0.000 2.542 462 K HA 0.555 4.876 4.320 0.002 0.000 0.259 462 K C -1.809 174.737 176.600 -0.090 0.000 0.932 462 K CA -1.179 54.931 56.287 -0.296 0.000 0.820 462 K CB 2.692 34.723 32.500 -0.781 0.000 1.345 462 K HN 0.652 nan 8.250 nan 0.000 0.432 463 K N 1.433 121.777 120.400 -0.093 0.000 2.326 463 K HA 0.199 4.520 4.320 0.002 0.000 0.275 463 K C -0.423 176.032 176.600 -0.241 0.000 1.018 463 K CA -0.629 55.488 56.287 -0.283 0.000 0.962 463 K CB 1.206 33.559 32.500 -0.244 0.000 0.953 463 K HN 0.300 nan 8.250 nan 0.000 0.475 464 V N 2.643 122.403 119.914 -0.255 0.000 2.427 464 V HA 0.039 4.160 4.120 0.002 0.000 0.286 464 V C -0.131 175.882 176.094 -0.135 0.000 1.034 464 V CA -0.666 61.540 62.300 -0.157 0.000 0.893 464 V CB 1.487 33.250 31.823 -0.101 0.000 0.982 464 V HN 0.710 nan 8.190 nan 0.000 0.452 465 D N 7.127 127.466 120.400 -0.100 0.000 2.313 465 D HA 0.271 4.912 4.640 0.002 0.000 0.239 465 D C -1.152 175.113 176.300 -0.058 0.000 1.142 465 D CA -1.964 51.989 54.000 -0.077 0.000 0.847 465 D CB 2.171 42.932 40.800 -0.065 0.000 1.082 465 D HN 0.261 nan 8.370 nan 0.000 0.480 466 P HA -0.153 nan 4.420 nan 0.000 0.219 466 P C 1.078 178.361 177.300 -0.028 0.000 1.146 466 P CA 0.930 64.008 63.100 -0.038 0.000 0.808 466 P CB 0.206 31.884 31.700 -0.036 0.000 0.779 467 V N -4.303 115.594 119.914 -0.029 0.000 3.319 467 V HA 0.401 4.522 4.120 0.002 0.000 0.317 467 V C 0.561 176.642 176.094 -0.022 0.000 1.411 467 V CA -0.261 62.026 62.300 -0.022 0.000 1.112 467 V CB -0.783 31.028 31.823 -0.019 0.000 1.031 467 V HN -0.064 nan 8.190 nan 0.000 0.448 468 K N 1.449 121.832 120.400 -0.028 0.000 2.731 468 K HA 0.360 4.682 4.320 0.002 0.000 0.257 468 K C -0.454 176.127 176.600 -0.031 0.000 1.032 468 K CA -0.300 55.971 56.287 -0.027 0.000 0.983 468 K CB 1.445 33.926 32.500 -0.031 0.000 1.248 468 K HN 0.518 nan 8.250 nan 0.000 0.484 469 E N 2.026 122.213 120.200 -0.022 0.000 2.437 469 E HA -0.055 4.297 4.350 0.002 0.000 0.263 469 E C -0.575 176.009 176.600 -0.026 0.000 1.030 469 E CA 0.489 56.877 56.400 -0.020 0.000 0.934 469 E CB 0.258 29.953 29.700 -0.008 0.000 0.943 469 E HN 0.531 nan 8.360 nan 0.000 0.444 470 D N -0.061 120.321 120.400 -0.030 0.000 2.701 470 D HA -0.211 4.430 4.640 0.002 0.000 0.235 470 D C -0.818 175.447 176.300 -0.060 0.000 1.155 470 D CA 1.021 54.997 54.000 -0.039 0.000 0.649 470 D CB -0.940 39.855 40.800 -0.009 0.000 1.050 470 D HN 0.493 nan 8.370 nan 0.000 0.425 471 A N 0.254 123.027 122.820 -0.078 0.000 2.302 471 A HA 0.779 5.101 4.320 0.002 0.000 0.285 471 A C 1.343 178.855 177.584 -0.119 0.000 1.105 471 A CA 0.262 52.251 52.037 -0.081 0.000 0.816 471 A CB 0.815 19.772 19.000 -0.071 0.000 1.067 471 A HN 1.122 nan 8.150 nan 0.000 0.489 472 G N 0.511 109.249 108.800 -0.103 0.000 2.915 472 G HA2 0.156 4.117 3.960 0.002 0.000 0.337 472 G HA3 0.156 4.117 3.960 0.002 0.000 0.337 472 G C -0.464 174.332 174.900 -0.173 0.000 1.477 472 G CA 0.300 45.324 45.100 -0.127 0.000 0.916 472 G HN 1.715 nan 8.290 nan 0.000 0.550 473 K N -1.093 119.204 120.400 -0.173 0.000 2.350 473 K HA 0.847 5.168 4.320 0.002 0.000 0.241 473 K C -0.339 176.104 176.600 -0.261 0.000 0.994 473 K CA -1.203 54.980 56.287 -0.172 0.000 0.839 473 K CB 0.766 33.238 32.500 -0.047 0.000 1.244 473 K HN 0.370 nan 8.250 nan 0.000 0.443 474 F N 1.161 121.030 119.950 -0.135 0.000 2.518 474 F HA 0.228 4.756 4.527 0.002 0.000 0.359 474 F C 0.561 176.190 175.800 -0.285 0.000 1.118 474 F CA 0.524 58.390 58.000 -0.223 0.000 1.287 474 F CB 0.645 39.535 39.000 -0.183 0.000 1.132 474 F HN 0.450 nan 8.300 nan 0.000 0.587 475 E N 1.466 121.460 120.200 -0.343 0.000 2.392 475 E HA 0.354 4.705 4.350 0.002 0.000 0.269 475 E C -0.935 175.333 176.600 -0.554 0.000 0.924 475 E CA -1.252 54.917 56.400 -0.385 0.000 0.784 475 E CB 1.642 31.125 29.700 -0.363 0.000 1.292 475 E HN 0.464 nan 8.360 nan 0.000 0.447 476 N N 0.239 118.813 118.700 -0.211 0.000 2.447 476 N HA 0.324 5.065 4.740 0.002 0.000 0.271 476 N C -0.417 175.244 175.510 0.251 0.000 1.226 476 N CA -0.362 52.690 53.050 0.003 0.000 0.980 476 N CB 0.287 38.874 38.487 0.167 0.000 1.206 476 N HN 0.214 nan 8.380 nan 0.000 0.558 477 F N 0.466 120.713 119.950 0.496 0.000 2.589 477 F HA -0.023 4.506 4.527 0.002 0.000 0.352 477 F C 1.065 177.017 175.800 0.253 0.000 1.168 477 F CA -0.053 58.154 58.000 0.345 0.000 1.353 477 F CB -0.015 38.977 39.000 -0.014 0.000 1.116 477 F HN 0.329 nan 8.300 nan 0.000 0.608 478 Y N 4.966 125.441 120.300 0.292 0.000 2.620 478 Y HA 0.090 4.641 4.550 0.002 0.000 0.330 478 Y C -1.572 174.386 175.900 0.096 0.000 1.186 478 Y CA -1.650 56.532 58.100 0.136 0.000 1.467 478 Y CB 0.400 38.860 38.460 0.001 0.000 1.262 478 Y HN 0.414 nan 8.280 nan 0.000 0.550 479 P HA -0.280 nan 4.420 nan 0.000 0.222 479 P C -0.331 176.807 177.300 -0.271 0.000 1.155 479 P CA 1.745 64.685 63.100 -0.266 0.000 0.890 479 P CB -0.089 31.369 31.700 -0.403 0.000 0.790 480 V N 1.066 120.752 119.914 -0.379 0.000 2.397 480 V HA -0.011 4.110 4.120 0.002 0.000 0.262 480 V C 0.833 176.825 176.094 -0.169 0.000 1.047 480 V CA 0.104 62.309 62.300 -0.160 0.000 1.003 480 V CB -0.338 31.512 31.823 0.045 0.000 1.037 480 V HN 0.034 nan 8.190 nan 0.000 0.480 481 L N 5.956 127.021 121.223 -0.263 0.000 2.382 481 L HA 0.071 4.412 4.340 0.002 0.000 0.259 481 L C 1.960 178.695 176.870 -0.225 0.000 1.291 481 L CA -0.038 54.592 54.840 -0.351 0.000 1.176 481 L CB -0.058 41.777 42.059 -0.373 0.000 1.373 481 L HN 0.871 nan 8.230 nan 0.000 0.426 482 T N -2.955 111.442 114.554 -0.262 0.000 3.051 482 T HA -0.162 4.189 4.350 0.002 0.000 0.269 482 T C 1.473 176.101 174.700 -0.120 0.000 1.127 482 T CA 0.748 62.734 62.100 -0.189 0.000 1.107 482 T CB -0.334 68.389 68.868 -0.242 0.000 0.898 482 T HN 0.420 nan 8.240 nan 0.000 0.517 483 F N 0.929 120.724 119.950 -0.258 0.000 2.408 483 F HA 0.183 4.711 4.527 0.002 0.000 0.300 483 F C 1.718 177.519 175.800 0.003 0.000 1.090 483 F CA 0.310 58.182 58.000 -0.213 0.000 1.427 483 F CB -0.098 38.661 39.000 -0.402 0.000 1.070 483 F HN 0.185 nan 8.300 nan 0.000 0.549 484 L N -1.288 120.085 121.223 0.251 0.000 2.612 484 L HA -0.017 4.325 4.340 0.002 0.000 0.230 484 L C 1.957 179.049 176.870 0.369 0.000 1.140 484 L CA -0.079 55.024 54.840 0.440 0.000 0.896 484 L CB -0.494 41.743 42.059 0.297 0.000 1.065 484 L HN -0.023 nan 8.230 nan 0.000 0.447 485 S N -0.129 115.679 115.700 0.180 0.000 2.400 485 S HA -0.254 4.217 4.470 0.002 0.000 0.232 485 S C 1.827 176.451 174.600 0.041 0.000 1.025 485 S CA 1.260 59.519 58.200 0.099 0.000 0.993 485 S CB -0.352 62.874 63.200 0.044 0.000 0.808 485 S HN 0.542 nan 8.310 nan 0.000 0.478 486 Y N 0.800 120.971 120.300 -0.216 0.000 2.241 486 Y HA -0.181 4.370 4.550 0.002 0.000 0.286 486 Y C 1.579 177.211 175.900 -0.447 0.000 1.166 486 Y CA 1.514 59.319 58.100 -0.493 0.000 1.203 486 Y CB -0.172 37.673 38.460 -1.026 0.000 0.977 486 Y HN 0.360 nan 8.280 nan 0.000 0.529 487 W N 0.305 121.689 121.300 0.140 0.000 3.278 487 W HA 0.318 4.979 4.660 0.002 0.000 0.308 487 W C -0.785 175.747 176.519 0.022 0.000 1.253 487 W CA -0.011 57.378 57.345 0.073 0.000 1.759 487 W CB -0.165 29.378 29.460 0.139 0.000 1.093 487 W HN -0.063 nan 8.180 nan 0.000 0.648 488 L N 0.145 121.470 121.223 0.169 0.000 2.381 488 L HA 0.314 4.655 4.340 0.002 0.000 0.268 488 L C 1.383 178.289 176.870 0.059 0.000 0.997 488 L CA -0.693 54.222 54.840 0.126 0.000 0.818 488 L CB 2.318 44.465 42.059 0.147 0.000 1.310 488 L HN -0.341 nan 8.230 nan 0.000 0.416 489 K N 1.758 122.194 120.400 0.060 0.000 2.025 489 K HA 0.068 4.389 4.320 0.002 0.000 0.207 489 K C 0.551 177.178 176.600 0.045 0.000 1.049 489 K CA 1.325 57.636 56.287 0.040 0.000 0.933 489 K CB 0.093 32.620 32.500 0.045 0.000 0.714 489 K HN 0.633 nan 8.250 nan 0.000 0.438 490 A N 2.487 125.344 122.820 0.063 0.000 2.664 490 A HA 0.349 4.670 4.320 0.002 0.000 0.338 490 A C -2.649 174.981 177.584 0.076 0.000 1.280 490 A CA -1.612 50.465 52.037 0.066 0.000 0.809 490 A CB 0.412 19.458 19.000 0.076 0.000 1.114 490 A HN -0.079 nan 8.150 nan 0.000 0.479 491 P HA 0.072 nan 4.420 nan 0.000 0.260 491 P C -0.000 177.333 177.300 0.055 0.000 1.185 491 P CA 0.049 63.183 63.100 0.056 0.000 0.763 491 P CB 0.394 32.118 31.700 0.039 0.000 0.776 492 L N 5.098 126.348 121.223 0.044 0.000 2.456 492 L HA 0.370 4.712 4.340 0.002 0.000 0.272 492 L C 0.435 177.312 176.870 0.013 0.000 1.189 492 L CA 0.987 55.846 54.840 0.031 0.000 0.846 492 L CB 0.213 42.244 42.059 -0.047 0.000 1.111 492 L HN 0.502 nan 8.230 nan 0.000 0.475 493 T N 2.223 116.802 114.554 0.042 0.000 2.887 493 T HA 0.497 4.848 4.350 0.002 0.000 0.292 493 T C -0.197 174.541 174.700 0.064 0.000 1.087 493 T CA -1.033 61.090 62.100 0.037 0.000 1.009 493 T CB 0.989 69.910 68.868 0.087 0.000 1.203 493 T HN 0.765 nan 8.240 nan 0.000 0.518 494 R N 1.726 122.214 120.500 -0.021 0.000 2.491 494 R HA 0.326 4.667 4.340 0.002 0.000 0.283 494 R C -2.136 174.261 176.300 0.162 0.000 1.072 494 R CA -1.672 54.391 56.100 -0.062 0.000 1.048 494 R CB 0.219 30.124 30.300 -0.657 0.000 0.983 494 R HN 0.481 nan 8.270 nan 0.000 0.450 495 P HA -0.085 nan 4.420 nan 0.000 0.260 495 P C 0.273 177.673 177.300 0.167 0.000 1.172 495 P CA 1.283 64.477 63.100 0.156 0.000 0.760 495 P CB 0.717 32.491 31.700 0.123 0.000 0.773 496 G N 2.366 111.212 108.800 0.078 0.000 2.284 496 G HA2 -0.236 3.725 3.960 0.002 0.000 0.230 496 G HA3 -0.236 3.725 3.960 0.002 0.000 0.230 496 G C -0.187 174.534 174.900 -0.298 0.000 1.021 496 G CA -0.432 44.598 45.100 -0.116 0.000 0.619 496 G HN 0.432 nan 8.290 nan 0.000 0.510 497 F N 2.770 122.641 119.950 -0.132 0.000 2.394 497 F HA 0.688 5.216 4.527 0.002 0.000 0.340 497 F C 0.920 176.691 175.800 -0.050 0.000 1.105 497 F CA -0.950 56.945 58.000 -0.176 0.000 1.124 497 F CB 0.885 39.806 39.000 -0.132 0.000 1.145 497 F HN 0.031 nan 8.300 nan 0.000 0.505 498 H N 2.433 121.588 119.070 0.141 0.000 2.482 498 H HA 0.326 4.883 4.556 0.002 0.000 0.344 498 H C -2.020 173.359 175.328 0.086 0.000 1.151 498 H CA -2.239 53.861 56.048 0.086 0.000 1.300 498 H CB 0.428 30.218 29.762 0.047 0.000 1.494 498 H HN 0.356 nan 8.280 nan 0.000 0.542 499 P HA 0.172 nan 4.420 nan 0.000 0.276 499 P C -0.689 176.664 177.300 0.089 0.000 1.244 499 P CA -0.481 62.683 63.100 0.107 0.000 0.801 499 P CB 1.255 33.002 31.700 0.079 0.000 1.006 500 V N 2.527 122.476 119.914 0.059 0.000 2.407 500 V HA 0.195 4.316 4.120 0.002 0.000 0.291 500 V C 0.837 176.948 176.094 0.028 0.000 1.018 500 V CA -0.285 62.043 62.300 0.047 0.000 0.842 500 V CB 0.846 32.696 31.823 0.045 0.000 0.996 500 V HN 0.509 nan 8.190 nan 0.000 0.426 501 N N 2.703 121.415 118.700 0.021 0.000 2.325 501 N HA 0.121 4.863 4.740 0.002 0.000 0.182 501 N C 1.242 176.746 175.510 -0.010 0.000 1.088 501 N CA 0.281 53.334 53.050 0.004 0.000 0.879 501 N CB 0.360 38.852 38.487 0.008 0.000 0.983 501 N HN 0.798 nan 8.380 nan 0.000 0.471 502 G N 0.969 109.771 108.800 0.004 0.000 2.192 502 G HA2 -0.015 3.946 3.960 0.002 0.000 0.258 502 G HA3 -0.015 3.946 3.960 0.002 0.000 0.258 502 G C 0.947 175.837 174.900 -0.016 0.000 1.185 502 G CA -0.199 44.903 45.100 0.003 0.000 0.976 502 G HN 0.148 nan 8.290 nan 0.000 0.446 503 L N 3.065 124.258 121.223 -0.050 0.000 2.012 503 L HA -0.155 4.186 4.340 0.002 0.000 0.210 503 L C 2.465 179.344 176.870 0.015 0.000 1.073 503 L CA 1.822 56.602 54.840 -0.099 0.000 0.748 503 L CB -0.218 41.735 42.059 -0.176 0.000 0.891 503 L HN 0.566 nan 8.230 nan 0.000 0.431 504 N N -0.336 118.380 118.700 0.027 0.000 2.166 504 N HA -0.179 4.562 4.740 0.002 0.000 0.186 504 N C 1.768 177.311 175.510 0.054 0.000 1.019 504 N CA 1.280 54.360 53.050 0.051 0.000 0.856 504 N CB -0.155 38.354 38.487 0.037 0.000 0.993 504 N HN 0.461 nan 8.380 nan 0.000 0.426 505 K N 1.040 121.467 120.400 0.045 0.000 2.097 505 K HA -0.063 4.258 4.320 0.002 0.000 0.205 505 K C 2.052 178.688 176.600 0.060 0.000 1.050 505 K CA 0.880 57.197 56.287 0.050 0.000 0.938 505 K CB -0.021 32.506 32.500 0.045 0.000 0.718 505 K HN 0.295 nan 8.250 nan 0.000 0.442 506 Q N 0.131 119.967 119.800 0.060 0.000 2.119 506 Q HA -0.148 4.193 4.340 0.002 0.000 0.201 506 Q C 2.151 178.192 176.000 0.067 0.000 0.972 506 Q CA 1.227 57.073 55.803 0.071 0.000 0.847 506 Q CB -0.058 28.711 28.738 0.051 0.000 0.903 506 Q HN 0.211 nan 8.270 nan 0.000 0.433 507 R N 0.072 120.622 120.500 0.084 0.000 2.090 507 R HA -0.066 4.275 4.340 0.002 0.000 0.228 507 R C 1.991 178.289 176.300 -0.004 0.000 1.110 507 R CA 1.436 57.508 56.100 -0.047 0.000 0.973 507 R CB 0.006 30.270 30.300 -0.059 0.000 0.869 507 R HN 0.108 nan 8.270 nan 0.000 0.440 508 T N 0.640 115.214 114.554 0.033 0.000 2.788 508 T HA -0.123 4.229 4.350 0.002 0.000 0.268 508 T C 1.752 176.484 174.700 0.053 0.000 1.044 508 T CA 1.328 63.451 62.100 0.038 0.000 1.139 508 T CB -0.260 68.635 68.868 0.046 0.000 0.867 508 T HN 0.456 nan 8.240 nan 0.000 0.454 509 A N 1.218 124.090 122.820 0.086 0.000 1.883 509 A HA -0.039 4.282 4.320 0.002 0.000 0.217 509 A C 2.293 179.930 177.584 0.089 0.000 1.186 509 A CA 1.357 53.492 52.037 0.165 0.000 0.624 509 A CB -0.891 18.256 19.000 0.245 0.000 0.822 509 A HN 0.478 nan 8.150 nan 0.000 0.444 510 L N -0.924 120.290 121.223 -0.016 0.000 2.046 510 L HA -0.205 4.136 4.340 0.002 0.000 0.208 510 L C 2.691 179.504 176.870 -0.094 0.000 1.077 510 L CA 1.846 56.600 54.840 -0.143 0.000 0.747 510 L CB -0.495 41.555 42.059 -0.015 0.000 0.896 510 L HN 0.627 nan 8.230 nan 0.000 0.432 511 E N 0.720 120.899 120.200 -0.035 0.000 2.038 511 E HA -0.260 4.091 4.350 0.002 0.000 0.195 511 E C 1.838 178.368 176.600 -0.116 0.000 1.000 511 E CA 1.852 58.201 56.400 -0.085 0.000 0.803 511 E CB -0.067 29.617 29.700 -0.026 0.000 0.750 511 E HN 0.538 nan 8.360 nan 0.000 0.448 512 N N -0.736 117.935 118.700 -0.048 0.000 2.309 512 N HA -0.127 4.614 4.740 0.002 0.000 0.182 512 N C 1.629 177.081 175.510 -0.097 0.000 1.018 512 N CA 0.752 53.773 53.050 -0.048 0.000 0.876 512 N CB -0.154 38.352 38.487 0.031 0.000 0.972 512 N HN 0.193 nan 8.380 nan 0.000 0.434 513 F N 1.493 121.288 119.950 -0.258 0.000 2.113 513 F HA -0.050 4.478 4.527 0.002 0.000 0.297 513 F C 1.846 177.437 175.800 -0.349 0.000 1.103 513 F CA 0.946 58.737 58.000 -0.349 0.000 1.248 513 F CB 0.006 38.684 39.000 -0.537 0.000 0.999 513 F HN -0.062 nan 8.300 nan 0.000 0.475 514 L N 0.086 121.042 121.223 -0.444 0.000 2.083 514 L HA -0.195 4.147 4.340 0.002 0.000 0.209 514 L C 2.581 179.200 176.870 -0.417 0.000 1.083 514 L CA 1.284 55.812 54.840 -0.521 0.000 0.752 514 L CB -0.675 41.056 42.059 -0.546 0.000 0.899 514 L HN 0.104 nan 8.230 nan 0.000 0.433 515 R N 0.266 120.571 120.500 -0.325 0.000 2.073 515 R HA -0.182 4.159 4.340 0.002 0.000 0.234 515 R C 2.297 178.448 176.300 -0.249 0.000 1.134 515 R CA 1.677 57.634 56.100 -0.239 0.000 0.952 515 R CB -0.591 29.609 30.300 -0.167 0.000 0.850 515 R HN 0.302 nan 8.270 nan 0.000 0.433 516 L N -0.577 120.437 121.223 -0.349 0.000 2.131 516 L HA -0.065 4.277 4.340 0.002 0.000 0.210 516 L C 1.833 178.479 176.870 -0.374 0.000 1.092 516 L CA 1.649 56.248 54.840 -0.402 0.000 0.759 516 L CB -0.617 40.933 42.059 -0.849 0.000 0.903 516 L HN 0.056 nan 8.230 nan 0.000 0.435 517 L N 0.447 121.375 121.223 -0.491 0.000 2.201 517 L HA -0.064 4.278 4.340 0.002 0.000 0.212 517 L C 2.148 178.901 176.870 -0.196 0.000 1.105 517 L CA 1.244 55.853 54.840 -0.385 0.000 0.775 517 L CB -0.400 41.377 42.059 -0.470 0.000 0.913 517 L HN 0.539 nan 8.230 nan 0.000 0.440 518 I N -3.813 116.656 120.570 -0.169 0.000 3.884 518 I HA 0.415 4.587 4.170 0.002 0.000 0.330 518 I C 1.074 177.166 176.117 -0.041 0.000 1.451 518 I CA 0.315 61.567 61.300 -0.081 0.000 1.165 518 I CB -0.091 37.867 38.000 -0.071 0.000 1.097 518 I HN 0.159 nan 8.210 nan 0.000 0.404 519 G N 1.838 110.615 108.800 -0.038 0.000 2.136 519 G HA2 -0.219 3.742 3.960 0.002 0.000 0.242 519 G HA3 -0.219 3.742 3.960 0.002 0.000 0.242 519 G C -0.125 174.788 174.900 0.022 0.000 0.989 519 G CA 0.096 45.208 45.100 0.019 0.000 0.682 519 G HN 0.429 nan 8.290 nan 0.000 0.522 520 L N 1.560 122.772 121.223 -0.018 0.000 2.325 520 L HA 0.554 4.895 4.340 0.002 0.000 0.278 520 L C -1.318 175.563 176.870 0.018 0.000 1.023 520 L CA -2.360 52.473 54.840 -0.011 0.000 0.811 520 L CB 1.756 43.783 42.059 -0.053 0.000 1.249 520 L HN -0.029 nan 8.230 nan 0.000 0.431 521 P HA 0.145 nan 4.420 nan 0.000 0.277 521 P C -0.599 176.729 177.300 0.045 0.000 1.271 521 P CA -0.500 62.653 63.100 0.089 0.000 0.795 521 P CB 0.728 32.468 31.700 0.067 0.000 1.101 522 S N 0.233 115.978 115.700 0.075 0.000 2.573 522 S HA 0.036 4.507 4.470 0.002 0.000 0.277 522 S C 0.563 175.162 174.600 -0.002 0.000 1.346 522 S CA -0.394 57.831 58.200 0.042 0.000 1.034 522 S CB -0.218 63.026 63.200 0.074 0.000 0.879 522 S HN 0.339 nan 8.310 nan 0.000 0.528 523 Q N 2.169 121.958 119.800 -0.018 0.000 2.313 523 Q HA 0.074 4.415 4.340 0.002 0.000 0.266 523 Q C 0.559 176.536 176.000 -0.038 0.000 0.989 523 Q CA 0.066 55.845 55.803 -0.041 0.000 0.890 523 Q CB 0.476 29.189 28.738 -0.042 0.000 1.200 523 Q HN 0.828 nan 8.270 nan 0.000 0.396 524 N N 0.608 119.269 118.700 -0.065 0.000 2.257 524 N HA -0.045 4.697 4.740 0.002 0.000 0.200 524 N C -0.356 175.096 175.510 -0.096 0.000 1.163 524 N CA -0.062 52.940 53.050 -0.081 0.000 0.891 524 N CB 0.525 38.942 38.487 -0.117 0.000 1.067 524 N HN 0.356 nan 8.380 nan 0.000 0.497 525 E N -0.271 119.872 120.200 -0.096 0.000 3.065 525 E HA -0.208 4.143 4.350 0.002 0.000 0.277 525 E C 0.582 177.112 176.600 -0.117 0.000 1.008 525 E CA 0.513 56.865 56.400 -0.081 0.000 0.864 525 E CB -1.898 27.777 29.700 -0.042 0.000 1.439 525 E HN 0.528 nan 8.360 nan 0.000 0.445 526 L N -0.273 120.815 121.223 -0.224 0.000 2.156 526 L HA 0.004 4.345 4.340 0.002 0.000 0.208 526 L C 1.140 177.842 176.870 -0.281 0.000 1.095 526 L CA 0.921 55.534 54.840 -0.379 0.000 0.770 526 L CB -0.226 41.321 42.059 -0.854 0.000 0.914 526 L HN 0.119 nan 8.230 nan 0.000 0.439 527 R N -0.876 119.506 120.500 -0.197 0.000 3.225 527 R HA -0.235 4.106 4.340 0.002 0.000 0.245 527 R C 0.517 176.882 176.300 0.108 0.000 0.928 527 R CA 0.027 56.101 56.100 -0.043 0.000 0.632 527 R CB -1.887 28.413 30.300 0.001 0.000 1.038 527 R HN 0.149 nan 8.270 nan 0.000 0.461 528 F N 0.418 120.369 119.950 0.002 0.000 2.333 528 F HA -0.105 4.423 4.527 0.002 0.000 0.300 528 F C 2.094 177.896 175.800 0.002 0.000 1.083 528 F CA 1.403 59.404 58.000 0.003 0.000 1.395 528 F CB -0.124 38.877 39.000 0.003 0.000 1.056 528 F HN 0.176 nan 8.300 nan 0.000 0.529 529 E N -0.057 120.252 120.200 0.182 0.000 2.160 529 E HA -0.215 4.136 4.350 0.002 0.000 0.195 529 E C 2.128 178.777 176.600 0.081 0.000 0.991 529 E CA 1.453 57.914 56.400 0.102 0.000 0.810 529 E CB -0.172 29.566 29.700 0.063 0.000 0.742 529 E HN 0.550 nan 8.360 nan 0.000 0.466 530 E N -0.027 120.227 120.200 0.090 0.000 2.206 530 E HA 0.018 4.370 4.350 0.002 0.000 0.195 530 E C 1.811 178.455 176.600 0.073 0.000 0.935 530 E CA 0.009 56.450 56.400 0.067 0.000 0.875 530 E CB 0.182 29.915 29.700 0.055 0.000 0.841 530 E HN 0.048 nan 8.360 nan 0.000 0.477 531 R N 0.178 120.748 120.500 0.117 0.000 2.148 531 R HA 0.121 4.463 4.340 0.002 0.000 0.223 531 R C 0.640 176.966 176.300 0.044 0.000 1.088 531 R CA 0.455 56.618 56.100 0.106 0.000 0.985 531 R CB 0.037 30.450 30.300 0.189 0.000 0.880 531 R HN 0.168 nan 8.270 nan 0.000 0.451 532 L N 1.275 122.511 121.223 0.022 0.000 2.344 532 L HA 0.265 4.606 4.340 0.002 0.000 0.272 532 L C 0.488 177.341 176.870 -0.029 0.000 1.035 532 L CA -1.069 53.731 54.840 -0.066 0.000 0.807 532 L CB 0.942 42.889 42.059 -0.186 0.000 1.237 532 L HN -0.111 nan 8.230 nan 0.000 0.442 533 L N 0.000 121.199 121.223 -0.041 0.000 2.949 533 L HA 0.000 4.341 4.340 0.002 0.000 0.249 533 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 533 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502