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 3hno_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAKNAFYAQS GGVTAVINAS AAGVIEAARK QSGKIGRIYA GRNGIIGALT DATA SEQUENCE EDLIDTGQES DAAISALRYT PSGAFGSCRY KXXXXXXNRR EYERLIEVFK DATA SEQUENCE AHDIGYFFYN GGGDSADTCL KVSQLSGTLG YPIQAIHVPK TVDNDLPITD DATA SEQUENCE CCPGFGSVAK YIAVSTLEAS FDVASMSATS TKVFVLEVMG RHAGWIAAAG DATA SEQUENCE GLASSPEREI PVVILFPEIS FDKQKFLAKV DSCVKKFGYC SVVVSEGVKG DATA SEQUENCE DDGKFXXXXX XXXXXXXXXX XGVAPVVASM VKEGLGLKYH WGVADYLQRA DATA SEQUENCE ARHIASKTDV EQAYAMGQAA VEFAVQGHNS VMPTIERISA XPYQWKVGMA DATA SEQUENCE QLSQVANVEK MMPENFITED GFGITDLCRE YLAPLIEGED YPPYKDGLPD DATA SEQUENCE YVRLKNVAVP KKLSGFT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 A N -0.121 122.682 122.820 -0.028 0.000 2.360 3 A HA -0.142 4.178 4.320 0.000 0.000 0.289 3 A C 0.469 178.011 177.584 -0.070 0.000 1.437 3 A CA 1.598 53.590 52.037 -0.076 0.000 0.734 3 A CB -2.029 16.834 19.000 -0.227 0.000 1.145 3 A HN 0.609 nan 8.150 nan 0.000 0.374 4 K N -0.729 119.702 120.400 0.051 0.000 2.425 4 K HA 0.063 4.383 4.320 0.000 0.000 0.201 4 K C 0.333 177.077 176.600 0.240 0.000 1.128 4 K CA -0.116 56.261 56.287 0.150 0.000 1.000 4 K CB 0.196 32.766 32.500 0.116 0.000 0.961 4 K HN 0.725 nan 8.250 nan 0.000 0.555 5 N N 1.141 119.958 118.700 0.195 0.000 2.483 5 N HA 0.257 4.997 4.740 0.000 0.000 0.269 5 N C -0.654 175.038 175.510 0.302 0.000 1.209 5 N CA -0.011 53.159 53.050 0.199 0.000 0.969 5 N CB 1.357 39.966 38.487 0.203 0.000 1.173 5 N HN 0.039 nan 8.380 nan 0.000 0.475 6 A N 0.482 123.459 122.820 0.261 0.000 2.356 6 A HA 0.710 5.031 4.320 0.000 0.000 0.323 6 A C -1.384 176.421 177.584 0.369 0.000 1.119 6 A CA -0.583 51.666 52.037 0.353 0.000 0.790 6 A CB 0.782 20.013 19.000 0.385 0.000 1.273 6 A HN 0.557 nan 8.150 nan 0.000 0.452 7 F N 1.283 121.352 119.950 0.197 0.000 2.518 7 F HA 0.626 5.153 4.527 0.000 0.000 0.323 7 F C -1.387 174.498 175.800 0.143 0.000 1.129 7 F CA -0.780 57.322 58.000 0.169 0.000 0.920 7 F CB 1.541 40.618 39.000 0.128 0.000 1.160 7 F HN 0.615 nan 8.300 nan 0.000 0.440 8 Y N 5.139 125.003 120.300 -0.726 0.000 2.409 8 Y HA 0.819 5.369 4.550 0.000 0.000 0.343 8 Y C -1.513 173.842 175.900 -0.909 0.000 0.973 8 Y CA -0.790 56.944 58.100 -0.610 0.000 1.064 8 Y CB 1.560 39.765 38.460 -0.426 0.000 1.207 8 Y HN 0.876 nan 8.280 nan 0.000 0.452 9 A N 5.470 127.476 122.820 -1.357 0.000 2.549 9 A HA 0.594 4.915 4.320 0.000 0.000 0.297 9 A C -1.711 175.300 177.584 -0.955 0.000 1.061 9 A CA -0.997 50.466 52.037 -0.956 0.000 0.690 9 A CB 1.683 20.502 19.000 -0.302 0.000 1.287 9 A HN 0.780 nan 8.150 nan 0.000 0.402 10 Q N 0.440 119.880 119.800 -0.600 0.000 2.230 10 Q HA 0.672 5.012 4.340 0.000 0.000 0.253 10 Q C -0.437 175.349 176.000 -0.358 0.000 0.919 10 Q CA -0.498 55.046 55.803 -0.431 0.000 0.908 10 Q CB 1.936 30.578 28.738 -0.160 0.000 1.245 10 Q HN 0.649 nan 8.270 nan 0.000 0.437 11 S N 0.473 115.938 115.700 -0.392 0.000 2.546 11 S HA 0.803 5.273 4.470 0.000 0.000 0.274 11 S C -0.377 174.152 174.600 -0.118 0.000 1.121 11 S CA 0.397 58.435 58.200 -0.270 0.000 0.887 11 S CB 1.375 64.248 63.200 -0.546 0.000 1.094 11 S HN 1.005 nan 8.310 nan 0.000 0.474 12 G N 1.948 110.738 108.800 -0.016 0.000 2.681 12 G HA2 0.113 4.073 3.960 0.000 0.000 0.220 12 G HA3 0.113 4.073 3.960 0.000 0.000 0.220 12 G C 0.281 175.185 174.900 0.006 0.000 1.353 12 G CA -0.291 44.821 45.100 0.019 0.000 0.872 12 G HN 1.501 nan 8.290 nan 0.000 0.557 13 G N -0.575 108.237 108.800 0.021 0.000 2.398 13 G HA2 0.631 4.591 3.960 0.000 0.000 0.246 13 G HA3 0.631 4.591 3.960 0.000 0.000 0.246 13 G C 0.858 175.738 174.900 -0.034 0.000 1.289 13 G CA 0.795 45.898 45.100 0.005 0.000 0.869 13 G HN 2.016 nan 8.290 nan 0.000 0.543 14 V N 0.843 120.709 119.914 -0.080 0.000 3.489 14 V HA 0.890 5.010 4.120 0.000 0.000 0.297 14 V C 0.741 176.777 176.094 -0.098 0.000 1.071 14 V CA 0.133 62.374 62.300 -0.098 0.000 1.074 14 V CB 1.045 32.789 31.823 -0.132 0.000 1.188 14 V HN 1.122 nan 8.190 nan 0.000 0.458 15 T N -3.114 111.382 114.554 -0.096 0.000 2.716 15 T HA 0.745 5.095 4.350 0.000 0.000 0.286 15 T C 0.705 175.336 174.700 -0.115 0.000 1.052 15 T CA -0.207 61.840 62.100 -0.087 0.000 1.024 15 T CB 1.348 70.186 68.868 -0.048 0.000 1.349 15 T HN 1.314 nan 8.240 nan 0.000 0.525 16 A N 0.034 122.790 122.820 -0.107 0.000 2.067 16 A HA 0.304 4.624 4.320 0.000 0.000 0.217 16 A C 1.887 179.409 177.584 -0.105 0.000 1.156 16 A CA 1.391 53.355 52.037 -0.123 0.000 0.683 16 A CB -0.737 18.199 19.000 -0.108 0.000 0.808 16 A HN 1.497 nan 8.150 nan 0.000 0.455 17 V N -3.480 116.389 119.914 -0.076 0.000 3.346 17 V HA 0.337 4.457 4.120 0.000 0.000 0.309 17 V C 1.462 177.529 176.094 -0.044 0.000 1.457 17 V CA 0.203 62.470 62.300 -0.055 0.000 1.069 17 V CB -0.571 31.230 31.823 -0.037 0.000 0.944 17 V HN 0.379 nan 8.190 nan 0.000 0.449 18 I N 1.213 121.753 120.570 -0.050 0.000 2.567 18 I HA -0.145 4.025 4.170 0.000 0.000 0.257 18 I C 2.037 178.151 176.117 -0.006 0.000 1.184 18 I CA 1.478 62.762 61.300 -0.026 0.000 1.451 18 I CB 0.040 38.022 38.000 -0.031 0.000 1.089 18 I HN 0.367 nan 8.210 nan 0.000 0.441 19 N N 1.191 119.865 118.700 -0.044 0.000 2.459 19 N HA -0.018 4.722 4.740 0.000 0.000 0.181 19 N C 1.747 177.226 175.510 -0.051 0.000 1.046 19 N CA 1.132 54.148 53.050 -0.056 0.000 0.904 19 N CB -0.093 38.315 38.487 -0.133 0.000 0.964 19 N HN 0.474 nan 8.380 nan 0.000 0.444 20 A N 0.074 122.879 122.820 -0.025 0.000 1.929 20 A HA 0.010 4.330 4.320 0.000 0.000 0.216 20 A C 2.419 180.014 177.584 0.018 0.000 1.176 20 A CA 1.180 53.241 52.037 0.040 0.000 0.628 20 A CB -0.391 18.646 19.000 0.061 0.000 0.816 20 A HN 0.189 nan 8.150 nan 0.000 0.444 21 S N -0.055 115.620 115.700 -0.043 0.000 2.383 21 S HA 0.017 4.488 4.470 0.000 0.000 0.227 21 S C 2.279 176.743 174.600 -0.226 0.000 1.026 21 S CA 0.999 59.126 58.200 -0.122 0.000 0.981 21 S CB -0.353 62.811 63.200 -0.060 0.000 0.818 21 S HN 0.762 nan 8.310 nan 0.000 0.472 22 A N 1.589 124.306 122.820 -0.172 0.000 1.933 22 A HA 0.098 4.418 4.320 0.000 0.000 0.218 22 A C 2.328 179.682 177.584 -0.383 0.000 1.175 22 A CA 1.669 53.461 52.037 -0.408 0.000 0.628 22 A CB -0.989 17.972 19.000 -0.066 0.000 0.814 22 A HN 0.509 nan 8.150 nan 0.000 0.444 23 A N -0.494 122.210 122.820 -0.194 0.000 1.930 23 A HA 0.167 4.487 4.320 0.000 0.000 0.217 23 A C 2.380 179.811 177.584 -0.256 0.000 1.175 23 A CA 1.803 53.773 52.037 -0.111 0.000 0.627 23 A CB -1.307 17.740 19.000 0.078 0.000 0.815 23 A HN 0.687 nan 8.150 nan 0.000 0.443 24 G N -0.326 108.139 108.800 -0.559 0.000 2.433 24 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 24 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 24 G C 1.537 176.037 174.900 -0.667 0.000 1.186 24 G CA 1.331 45.783 45.100 -1.081 0.000 0.779 24 G HN 0.300 nan 8.290 nan 0.000 0.543 25 V N 1.309 120.859 119.914 -0.607 0.000 2.233 25 V HA -0.187 3.933 4.120 0.000 0.000 0.247 25 V C 2.827 178.587 176.094 -0.558 0.000 1.050 25 V CA 1.832 63.731 62.300 -0.669 0.000 1.010 25 V CB -0.493 30.838 31.823 -0.819 0.000 0.637 25 V HN 0.400 nan 8.190 nan 0.000 0.444 26 I N -0.159 120.119 120.570 -0.486 0.000 2.163 26 I HA -0.258 3.912 4.170 0.000 0.000 0.243 26 I C 2.580 178.557 176.117 -0.233 0.000 1.085 26 I CA 1.826 62.926 61.300 -0.332 0.000 1.347 26 I CB -0.535 37.312 38.000 -0.256 0.000 1.044 26 I HN 0.408 nan 8.210 nan 0.000 0.408 27 E N 1.018 121.101 120.200 -0.194 0.000 2.106 27 E HA -0.183 4.167 4.350 0.000 0.000 0.192 27 E C 2.352 178.872 176.600 -0.135 0.000 0.984 27 E CA 1.247 57.581 56.400 -0.110 0.000 0.806 27 E CB -0.185 29.514 29.700 -0.002 0.000 0.750 27 E HN 0.527 nan 8.360 nan 0.000 0.458 28 A N 1.685 124.377 122.820 -0.213 0.000 1.898 28 A HA -0.058 4.262 4.320 0.000 0.000 0.216 28 A C 2.426 179.890 177.584 -0.201 0.000 1.181 28 A CA 1.564 53.477 52.037 -0.206 0.000 0.620 28 A CB -0.596 18.234 19.000 -0.284 0.000 0.819 28 A HN 0.278 nan 8.150 nan 0.000 0.442 29 A N -0.164 122.502 122.820 -0.257 0.000 1.902 29 A HA -0.170 4.150 4.320 0.000 0.000 0.217 29 A C 2.217 179.709 177.584 -0.153 0.000 1.181 29 A CA 1.527 53.428 52.037 -0.227 0.000 0.623 29 A CB -0.489 18.351 19.000 -0.267 0.000 0.818 29 A HN 0.541 nan 8.150 nan 0.000 0.443 30 R N -0.189 120.228 120.500 -0.138 0.000 2.127 30 R HA -0.127 4.213 4.340 0.000 0.000 0.238 30 R C 1.953 178.209 176.300 -0.075 0.000 1.134 30 R CA 1.643 57.686 56.100 -0.096 0.000 0.975 30 R CB -0.259 29.991 30.300 -0.083 0.000 0.865 30 R HN 0.523 nan 8.270 nan 0.000 0.447 31 K N -0.061 120.292 120.400 -0.078 0.000 2.283 31 K HA -0.139 4.181 4.320 0.000 0.000 0.202 31 K C 1.904 178.472 176.600 -0.054 0.000 1.048 31 K CA 0.812 57.064 56.287 -0.058 0.000 0.948 31 K CB 0.076 32.542 32.500 -0.056 0.000 0.742 31 K HN 0.027 nan 8.250 nan 0.000 0.458 32 Q N 0.885 120.643 119.800 -0.070 0.000 1.813 32 Q HA -0.071 4.269 4.340 0.000 0.000 0.261 32 Q C 0.161 176.139 176.000 -0.036 0.000 0.975 32 Q CA 1.688 57.456 55.803 -0.059 0.000 0.881 32 Q CB -0.356 28.329 28.738 -0.088 0.000 0.924 32 Q HN 0.376 nan 8.270 nan 0.000 0.425 33 S N -1.945 113.734 115.700 -0.035 0.000 3.275 33 S HA -0.086 4.384 4.470 0.000 0.000 0.385 33 S C 0.515 175.113 174.600 -0.002 0.000 0.887 33 S CA 0.807 58.998 58.200 -0.016 0.000 1.346 33 S CB -1.804 61.384 63.200 -0.020 0.000 0.955 33 S HN 0.878 nan 8.310 nan 0.000 0.587 34 G N 1.965 110.772 108.800 0.011 0.000 3.976 34 G HA2 0.055 4.015 3.960 0.000 0.000 0.178 34 G HA3 0.055 4.015 3.960 0.000 0.000 0.178 34 G C 0.714 175.638 174.900 0.040 0.000 0.859 34 G CA 0.197 45.309 45.100 0.019 0.000 0.895 34 G HN 0.496 nan 8.290 nan 0.000 0.390 35 K N -0.161 120.264 120.400 0.042 0.000 2.325 35 K HA 0.449 4.769 4.320 0.000 0.000 0.203 35 K C 0.476 177.164 176.600 0.146 0.000 1.128 35 K CA 0.327 56.670 56.287 0.093 0.000 0.931 35 K CB 1.026 33.553 32.500 0.044 0.000 1.125 35 K HN 0.314 nan 8.250 nan 0.000 0.487 36 I N 1.086 121.678 120.570 0.038 0.000 2.362 36 I HA 0.188 4.358 4.170 0.000 0.000 0.289 36 I C 1.046 177.183 176.117 0.033 0.000 0.994 36 I CA -0.553 60.774 61.300 0.045 0.000 1.158 36 I CB 1.899 39.839 38.000 -0.100 0.000 1.315 36 I HN 0.120 nan 8.210 nan 0.000 0.451 37 G N 6.589 115.426 108.800 0.062 0.000 2.648 37 G HA2 0.163 4.124 3.960 0.000 0.000 0.217 37 G HA3 0.163 4.124 3.960 0.000 0.000 0.217 37 G C 0.559 175.432 174.900 -0.046 0.000 1.386 37 G CA -0.120 44.990 45.100 0.018 0.000 0.920 37 G HN 0.476 nan 8.290 nan 0.000 0.540 38 R N -0.291 120.145 120.500 -0.106 0.000 2.598 38 R HA 0.495 4.835 4.340 0.000 0.000 0.279 38 R C -0.948 175.142 176.300 -0.349 0.000 0.984 38 R CA -0.705 55.230 56.100 -0.275 0.000 0.999 38 R CB 1.823 31.848 30.300 -0.459 0.000 1.114 38 R HN 0.150 nan 8.270 nan 0.000 0.493 39 I N 3.292 123.651 120.570 -0.352 0.000 2.359 39 I HA 0.253 4.423 4.170 0.000 0.000 0.284 39 I C -0.736 175.231 176.117 -0.251 0.000 1.018 39 I CA -0.813 60.345 61.300 -0.238 0.000 1.173 39 I CB 0.211 38.112 38.000 -0.164 0.000 1.326 39 I HN 0.454 nan 8.210 nan 0.000 0.462 40 Y N 3.875 124.196 120.300 0.036 0.000 2.419 40 Y HA 0.746 5.296 4.550 0.000 0.000 0.328 40 Y C 0.589 176.395 175.900 -0.156 0.000 1.162 40 Y CA -1.051 57.051 58.100 0.004 0.000 1.174 40 Y CB 1.702 40.237 38.460 0.125 0.000 1.228 40 Y HN 0.632 nan 8.280 nan 0.000 0.473 41 A N 0.617 123.391 122.820 -0.077 0.000 2.401 41 A HA 0.755 5.075 4.320 0.000 0.000 0.310 41 A C -0.149 177.277 177.584 -0.262 0.000 1.075 41 A CA -0.483 51.278 52.037 -0.460 0.000 0.746 41 A CB 0.815 19.265 19.000 -0.916 0.000 1.277 41 A HN 0.900 nan 8.150 nan 0.000 0.425 42 G N 0.779 109.327 108.800 -0.420 0.000 2.339 42 G HA2 0.472 4.432 3.960 0.000 0.000 0.287 42 G HA3 0.472 4.432 3.960 0.000 0.000 0.287 42 G C 0.048 174.988 174.900 0.067 0.000 1.163 42 G CA -0.510 44.641 45.100 0.085 0.000 0.872 42 G HN 0.818 nan 8.290 nan 0.000 0.464 43 R N 2.822 123.394 120.500 0.120 0.000 2.370 43 R HA 0.056 4.396 4.340 0.000 0.000 0.309 43 R C 0.120 176.483 176.300 0.104 0.000 1.059 43 R CA -0.171 56.003 56.100 0.124 0.000 0.981 43 R CB 0.033 30.396 30.300 0.104 0.000 0.972 43 R HN 0.703 nan 8.270 nan 0.000 0.437 44 N N 2.267 121.027 118.700 0.100 0.000 2.818 44 N HA -0.181 4.559 4.740 0.000 0.000 0.250 44 N C 0.289 175.851 175.510 0.087 0.000 1.108 44 N CA 1.210 54.307 53.050 0.078 0.000 0.745 44 N CB -1.426 37.099 38.487 0.064 0.000 1.104 44 N HN 1.055 nan 8.380 nan 0.000 0.557 45 G N 0.711 109.564 108.800 0.089 0.000 2.527 45 G HA2 -0.312 3.648 3.960 0.000 0.000 0.227 45 G HA3 -0.312 3.648 3.960 0.000 0.000 0.227 45 G C 0.799 175.874 174.900 0.292 0.000 1.291 45 G CA 0.091 45.273 45.100 0.136 0.000 0.904 45 G HN 0.380 nan 8.290 nan 0.000 0.577 46 I N 0.355 121.172 120.570 0.411 0.000 2.335 46 I HA -0.047 4.123 4.170 0.000 0.000 0.251 46 I C 2.511 178.706 176.117 0.130 0.000 1.129 46 I CA 2.124 63.657 61.300 0.389 0.000 1.402 46 I CB -0.317 37.909 38.000 0.376 0.000 1.069 46 I HN 0.679 nan 8.210 nan 0.000 0.424 47 I N 0.731 121.315 120.570 0.022 0.000 2.423 47 I HA -0.152 4.018 4.170 0.000 0.000 0.254 47 I C 2.286 178.386 176.117 -0.028 0.000 1.151 47 I CA 1.693 62.909 61.300 -0.141 0.000 1.421 47 I CB -1.246 36.662 38.000 -0.153 0.000 1.079 47 I HN 0.244 nan 8.210 nan 0.000 0.431 48 G N -0.141 108.709 108.800 0.084 0.000 2.432 48 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 48 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 48 G C 1.710 176.665 174.900 0.091 0.000 1.135 48 G CA 0.689 45.856 45.100 0.113 0.000 0.767 48 G HN 0.598 nan 8.290 nan 0.000 0.550 49 A N 0.471 123.340 122.820 0.082 0.000 1.897 49 A HA 0.203 4.523 4.320 0.000 0.000 0.215 49 A C 2.406 179.831 177.584 -0.264 0.000 1.181 49 A CA 0.970 52.903 52.037 -0.175 0.000 0.620 49 A CB -0.320 18.421 19.000 -0.432 0.000 0.821 49 A HN 0.335 nan 8.150 nan 0.000 0.443 50 L N -0.082 121.008 121.223 -0.222 0.000 2.056 50 L HA -0.124 4.216 4.340 0.000 0.000 0.207 50 L C 2.586 179.408 176.870 -0.081 0.000 1.078 50 L CA 1.769 56.463 54.840 -0.244 0.000 0.749 50 L CB -0.704 41.276 42.059 -0.132 0.000 0.901 50 L HN 0.602 nan 8.230 nan 0.000 0.433 51 T N -3.591 110.956 114.554 -0.012 0.000 3.144 51 T HA 0.017 4.367 4.350 0.000 0.000 0.249 51 T C 0.737 175.438 174.700 0.002 0.000 1.089 51 T CA -0.066 62.056 62.100 0.035 0.000 0.989 51 T CB -0.153 68.730 68.868 0.026 0.000 0.992 51 T HN 0.401 nan 8.240 nan 0.000 0.540 52 E N 1.012 121.188 120.200 -0.040 0.000 2.252 52 E HA -0.181 4.169 4.350 0.000 0.000 0.218 52 E C -1.482 175.110 176.600 -0.014 0.000 1.253 52 E CA 0.309 56.690 56.400 -0.032 0.000 0.705 52 E CB -1.364 28.336 29.700 -0.000 0.000 1.172 52 E HN 0.544 nan 8.360 nan 0.000 0.369 53 D N 1.860 122.262 120.400 0.003 0.000 2.460 53 D HA 0.264 4.904 4.640 0.000 0.000 0.268 53 D C 0.125 176.447 176.300 0.036 0.000 1.153 53 D CA -0.220 53.791 54.000 0.019 0.000 0.929 53 D CB 0.455 41.276 40.800 0.035 0.000 1.015 53 D HN 0.241 nan 8.370 nan 0.000 0.502 54 L N 1.118 122.328 121.223 -0.022 0.000 2.352 54 L HA 0.602 4.942 4.340 0.000 0.000 0.269 54 L C 0.287 177.168 176.870 0.018 0.000 1.034 54 L CA -0.983 53.847 54.840 -0.017 0.000 0.806 54 L CB 1.846 43.755 42.059 -0.250 0.000 1.244 54 L HN 0.008 nan 8.230 nan 0.000 0.447 55 I N 0.828 121.451 120.570 0.088 0.000 2.433 55 I HA 0.183 4.354 4.170 0.000 0.000 0.292 55 I C -0.726 175.522 176.117 0.219 0.000 1.001 55 I CA -0.455 60.928 61.300 0.138 0.000 1.119 55 I CB 2.027 40.132 38.000 0.174 0.000 1.289 55 I HN 0.500 nan 8.210 nan 0.000 0.438 56 D N 4.478 125.016 120.400 0.230 0.000 2.422 56 D HA 0.051 4.691 4.640 0.000 0.000 0.227 56 D C 1.375 177.748 176.300 0.123 0.000 1.190 56 D CA -0.207 53.943 54.000 0.250 0.000 0.905 56 D CB 1.016 41.958 40.800 0.237 0.000 1.034 56 D HN 0.676 nan 8.370 nan 0.000 0.507 57 T N 0.029 114.624 114.554 0.068 0.000 3.025 57 T HA -0.049 4.301 4.350 0.000 0.000 0.270 57 T C 1.896 176.605 174.700 0.014 0.000 1.126 57 T CA 0.727 62.859 62.100 0.053 0.000 1.105 57 T CB -0.175 68.688 68.868 -0.010 0.000 0.884 57 T HN 0.302 nan 8.240 nan 0.000 0.522 58 G N 0.903 109.695 108.800 -0.013 0.000 2.509 58 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 58 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 58 G C 1.387 176.293 174.900 0.009 0.000 1.124 58 G CA 0.137 45.224 45.100 -0.021 0.000 0.776 58 G HN 0.631 nan 8.290 nan 0.000 0.547 59 Q N -0.136 119.684 119.800 0.034 0.000 2.246 59 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 59 Q C -0.179 175.842 176.000 0.034 0.000 0.883 59 Q CA -0.112 55.714 55.803 0.038 0.000 0.952 59 Q CB 0.611 29.382 28.738 0.054 0.000 1.078 59 Q HN 0.272 nan 8.270 nan 0.000 0.493 60 E N 1.638 121.857 120.200 0.032 0.000 2.249 60 E HA 0.135 4.485 4.350 0.000 0.000 0.280 60 E C -0.148 176.456 176.600 0.007 0.000 1.016 60 E CA -0.164 56.250 56.400 0.024 0.000 0.830 60 E CB 1.451 31.172 29.700 0.034 0.000 1.081 60 E HN 0.158 nan 8.360 nan 0.000 0.395 61 S N 1.821 117.522 115.700 0.002 0.000 2.584 61 S HA 0.059 4.529 4.470 0.000 0.000 0.270 61 S C 0.594 175.188 174.600 -0.011 0.000 1.346 61 S CA -0.543 57.655 58.200 -0.003 0.000 1.018 61 S CB 0.773 63.972 63.200 -0.001 0.000 0.899 61 S HN 0.282 nan 8.310 nan 0.000 0.542 62 D N 1.762 122.156 120.400 -0.011 0.000 2.144 62 D HA -0.048 4.592 4.640 0.000 0.000 0.199 62 D C 2.167 178.456 176.300 -0.018 0.000 0.984 62 D CA 1.749 55.740 54.000 -0.015 0.000 0.834 62 D CB -0.808 39.986 40.800 -0.011 0.000 0.955 62 D HN 0.722 nan 8.370 nan 0.000 0.465 63 A N 0.872 123.685 122.820 -0.011 0.000 1.930 63 A HA -0.010 4.311 4.320 0.000 0.000 0.217 63 A C 2.296 179.861 177.584 -0.032 0.000 1.175 63 A CA 2.036 54.069 52.037 -0.008 0.000 0.627 63 A CB -0.618 18.387 19.000 0.009 0.000 0.815 63 A HN 0.235 nan 8.150 nan 0.000 0.443 64 A N -0.182 122.615 122.820 -0.038 0.000 1.930 64 A HA 0.001 4.321 4.320 0.000 0.000 0.217 64 A C 1.987 179.509 177.584 -0.102 0.000 1.175 64 A CA 1.479 53.476 52.037 -0.066 0.000 0.627 64 A CB -0.413 18.559 19.000 -0.047 0.000 0.815 64 A HN 0.386 nan 8.150 nan 0.000 0.443 65 I N -0.240 120.287 120.570 -0.072 0.000 2.252 65 I HA -0.148 4.022 4.170 0.000 0.000 0.245 65 I C 2.723 178.780 176.117 -0.099 0.000 1.102 65 I CA 1.835 63.090 61.300 -0.074 0.000 1.385 65 I CB -1.371 36.603 38.000 -0.044 0.000 1.064 65 I HN 0.391 nan 8.210 nan 0.000 0.414 66 S N 0.829 116.477 115.700 -0.087 0.000 2.382 66 S HA -0.134 4.336 4.470 0.000 0.000 0.228 66 S C 2.168 176.626 174.600 -0.236 0.000 1.027 66 S CA 1.416 59.558 58.200 -0.097 0.000 0.991 66 S CB -0.173 63.000 63.200 -0.046 0.000 0.823 66 S HN 0.473 nan 8.310 nan 0.000 0.469 67 A N 1.060 123.675 122.820 -0.342 0.000 2.125 67 A HA 0.104 4.425 4.320 0.000 0.000 0.219 67 A C 2.044 179.149 177.584 -0.798 0.000 1.156 67 A CA 0.929 52.461 52.037 -0.842 0.000 0.671 67 A CB -0.642 18.069 19.000 -0.482 0.000 0.794 67 A HN 0.600 nan 8.150 nan 0.000 0.459 68 L N -1.196 119.787 121.223 -0.401 0.000 2.191 68 L HA -0.159 4.181 4.340 0.000 0.000 0.212 68 L C 2.646 179.370 176.870 -0.243 0.000 1.103 68 L CA 1.406 56.074 54.840 -0.286 0.000 0.769 68 L CB -0.394 41.554 42.059 -0.185 0.000 0.908 68 L HN 0.436 nan 8.230 nan 0.000 0.438 69 R N 0.217 120.577 120.500 -0.233 0.000 2.241 69 R HA -0.186 4.154 4.340 0.000 0.000 0.224 69 R C 0.857 177.152 176.300 -0.008 0.000 1.101 69 R CA 1.280 57.325 56.100 -0.091 0.000 0.995 69 R CB 0.104 30.370 30.300 -0.057 0.000 0.870 69 R HN 0.554 nan 8.270 nan 0.000 0.463 70 Y N -2.950 117.356 120.300 0.010 0.000 2.715 70 Y HA 0.491 5.041 4.550 0.000 0.000 0.255 70 Y C -0.947 174.991 175.900 0.064 0.000 1.139 70 Y CA -1.090 57.043 58.100 0.054 0.000 1.151 70 Y CB -0.151 38.367 38.460 0.096 0.000 1.201 70 Y HN -0.305 nan 8.280 nan 0.000 0.556 71 T N 5.250 119.769 114.554 -0.058 0.000 2.824 71 T HA 0.423 4.773 4.350 0.000 0.000 0.282 71 T C -2.867 171.608 174.700 -0.376 0.000 0.993 71 T CA -1.537 60.395 62.100 -0.281 0.000 0.967 71 T CB 2.473 71.206 68.868 -0.224 0.000 0.960 71 T HN 0.021 nan 8.240 nan 0.000 0.441 72 P HA 0.419 nan 4.420 nan 0.000 0.276 72 P C -0.367 176.755 177.300 -0.296 0.000 1.261 72 P CA -0.101 62.766 63.100 -0.389 0.000 0.800 72 P CB 0.603 32.042 31.700 -0.434 0.000 1.066 73 S N -1.413 114.153 115.700 -0.225 0.000 3.633 73 S HA -0.128 4.342 4.470 0.000 0.000 0.637 73 S C 0.540 175.047 174.600 -0.155 0.000 2.289 73 S CA 0.583 58.668 58.200 -0.191 0.000 2.476 73 S CB -2.036 61.042 63.200 -0.202 0.000 0.330 73 S HN 0.992 nan 8.310 nan 0.000 1.787 74 G N -0.067 108.655 108.800 -0.130 0.000 2.428 74 G HA2 0.617 4.577 3.960 0.000 0.000 0.320 74 G HA3 0.617 4.577 3.960 0.000 0.000 0.320 74 G C 0.688 175.506 174.900 -0.137 0.000 1.098 74 G CA 0.263 45.309 45.100 -0.090 0.000 0.984 74 G HN 1.315 nan 8.290 nan 0.000 0.444 75 A N 2.449 125.116 122.820 -0.255 0.000 2.172 75 A HA 0.154 4.475 4.320 0.000 0.000 0.216 75 A C 1.238 178.480 177.584 -0.569 0.000 1.154 75 A CA 0.828 52.592 52.037 -0.455 0.000 0.701 75 A CB -0.208 18.403 19.000 -0.648 0.000 0.789 75 A HN 0.602 nan 8.150 nan 0.000 0.465 76 F N -0.953 118.990 119.950 -0.012 0.000 2.682 76 F HA 0.446 4.973 4.527 0.000 0.000 0.308 76 F C 1.298 177.089 175.800 -0.016 0.000 1.093 76 F CA 0.195 58.192 58.000 -0.004 0.000 1.244 76 F CB 0.087 39.095 39.000 0.013 0.000 1.052 76 F HN 0.337 nan 8.300 nan 0.000 0.573 77 G N 0.703 109.552 108.800 0.081 0.000 2.705 77 G HA2 0.096 4.056 3.960 0.000 0.000 0.686 77 G HA3 0.096 4.056 3.960 0.000 0.000 0.686 77 G C -0.622 174.306 174.900 0.047 0.000 1.285 77 G CA -0.358 44.771 45.100 0.048 0.000 0.800 77 G HN 0.381 nan 8.290 nan 0.000 0.611 78 S N -0.989 114.724 115.700 0.022 0.000 2.811 78 S HA 0.934 5.404 4.470 0.000 0.000 0.311 78 S C 0.312 174.937 174.600 0.042 0.000 1.152 78 S CA 0.797 59.003 58.200 0.010 0.000 0.864 78 S CB 1.466 64.652 63.200 -0.024 0.000 1.226 78 S HN 2.565 nan 8.310 nan 0.000 0.541 79 C N 0.385 119.720 119.300 0.059 0.000 3.284 79 C HA 0.723 5.184 4.460 0.000 0.000 0.348 79 C C -1.055 174.011 174.990 0.127 0.000 1.448 79 C CA -0.865 58.215 59.018 0.103 0.000 1.223 79 C CB 0.492 28.312 27.740 0.133 0.000 1.588 79 C HN 0.964 nan 8.230 nan 0.000 0.451 80 R N -0.328 120.268 120.500 0.160 0.000 2.834 80 R HA 0.266 4.606 4.340 0.000 0.000 0.362 80 R C -1.471 174.947 176.300 0.196 0.000 1.147 80 R CA -0.114 56.080 56.100 0.156 0.000 1.125 80 R CB 0.453 30.820 30.300 0.110 0.000 1.361 80 R HN 0.706 nan 8.270 nan 0.000 0.598 81 Y N 1.572 121.940 120.300 0.114 0.000 2.365 81 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 81 Y C 0.479 176.448 175.900 0.116 0.000 1.016 81 Y CA -0.045 58.117 58.100 0.103 0.000 1.196 81 Y CB 0.420 38.943 38.460 0.106 0.000 1.167 81 Y HN 0.154 nan 8.280 nan 0.000 0.509 90 R N 0.087 120.670 120.500 0.138 0.000 2.371 90 R HA 0.297 4.637 4.340 0.000 0.000 0.261 90 R C 0.926 177.321 176.300 0.159 0.000 0.768 90 R CA 0.227 56.450 56.100 0.204 0.000 0.992 90 R CB -0.351 30.004 30.300 0.091 0.000 1.687 90 R HN 0.580 nan 8.270 nan 0.000 0.463 91 R N 0.670 121.239 120.500 0.115 0.000 2.096 91 R HA -0.068 4.272 4.340 0.000 0.000 0.235 91 R C 1.537 177.854 176.300 0.029 0.000 1.127 91 R CA 2.079 58.237 56.100 0.098 0.000 0.968 91 R CB 0.006 30.404 30.300 0.164 0.000 0.861 91 R HN 0.347 nan 8.270 nan 0.000 0.440 92 E N -0.826 119.391 120.200 0.027 0.000 2.153 92 E HA -0.213 4.137 4.350 0.000 0.000 0.194 92 E C 1.329 177.705 176.600 -0.374 0.000 0.988 92 E CA 1.194 57.502 56.400 -0.153 0.000 0.811 92 E CB -0.043 29.584 29.700 -0.122 0.000 0.746 92 E HN 0.459 nan 8.360 nan 0.000 0.466 93 Y N 0.968 121.182 120.300 -0.143 0.000 2.220 93 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 93 Y C 2.121 177.871 175.900 -0.250 0.000 1.129 93 Y CA 1.303 59.289 58.100 -0.191 0.000 1.161 93 Y CB -0.028 38.359 38.460 -0.122 0.000 0.997 93 Y HN 0.091 nan 8.280 nan 0.000 0.522 94 E N -0.258 119.907 120.200 -0.058 0.000 2.106 94 E HA -0.222 4.128 4.350 0.000 0.000 0.192 94 E C 2.147 178.580 176.600 -0.279 0.000 0.984 94 E CA 0.971 57.290 56.400 -0.133 0.000 0.806 94 E CB -0.103 29.552 29.700 -0.074 0.000 0.750 94 E HN 0.168 nan 8.360 nan 0.000 0.458 95 R N 1.480 121.733 120.500 -0.412 0.000 2.075 95 R HA -0.075 4.265 4.340 0.000 0.000 0.232 95 R C 2.049 177.958 176.300 -0.653 0.000 1.126 95 R CA 1.163 56.877 56.100 -0.644 0.000 0.963 95 R CB -0.630 28.898 30.300 -1.286 0.000 0.858 95 R HN 0.154 nan 8.270 nan 0.000 0.435 96 L N 0.027 120.847 121.223 -0.672 0.000 2.083 96 L HA -0.149 4.191 4.340 0.000 0.000 0.209 96 L C 2.056 178.341 176.870 -0.975 0.000 1.083 96 L CA 0.818 55.106 54.840 -0.919 0.000 0.752 96 L CB -0.393 41.183 42.059 -0.805 0.000 0.899 96 L HN 0.207 nan 8.230 nan 0.000 0.433 97 I N -0.120 120.085 120.570 -0.609 0.000 2.315 97 I HA -0.228 3.942 4.170 0.000 0.000 0.248 97 I C 2.396 178.209 176.117 -0.505 0.000 1.117 97 I CA 1.416 62.363 61.300 -0.588 0.000 1.404 97 I CB -1.007 36.761 38.000 -0.385 0.000 1.071 97 I HN 0.362 nan 8.210 nan 0.000 0.419 98 E N 0.588 120.548 120.200 -0.400 0.000 2.051 98 E HA -0.158 4.192 4.350 0.000 0.000 0.192 98 E C 2.378 178.813 176.600 -0.275 0.000 0.991 98 E CA 1.250 57.477 56.400 -0.288 0.000 0.799 98 E CB -0.101 29.444 29.700 -0.258 0.000 0.748 98 E HN 0.252 nan 8.360 nan 0.000 0.449 99 V N 1.049 120.743 119.914 -0.367 0.000 2.261 99 V HA -0.244 3.876 4.120 0.000 0.000 0.246 99 V C 2.089 178.153 176.094 -0.050 0.000 1.047 99 V CA 1.666 63.819 62.300 -0.244 0.000 1.015 99 V CB -0.581 31.005 31.823 -0.396 0.000 0.642 99 V HN 0.165 nan 8.190 nan 0.000 0.446 100 F N 0.704 120.526 119.950 -0.214 0.000 2.161 100 F HA -0.140 4.387 4.527 0.000 0.000 0.300 100 F C 2.371 178.151 175.800 -0.035 0.000 1.089 100 F CA 1.551 59.474 58.000 -0.130 0.000 1.282 100 F CB -0.965 37.870 39.000 -0.275 0.000 1.010 100 F HN 0.126 nan 8.300 nan 0.000 0.485 101 K N 0.272 120.669 120.400 -0.006 0.000 2.026 101 K HA -0.100 4.220 4.320 0.000 0.000 0.208 101 K C 2.261 178.887 176.600 0.043 0.000 1.048 101 K CA 1.186 57.525 56.287 0.087 0.000 0.929 101 K CB -0.301 32.191 32.500 -0.014 0.000 0.713 101 K HN 0.143 nan 8.250 nan 0.000 0.439 102 A N 0.400 123.174 122.820 -0.077 0.000 2.024 102 A HA -0.155 4.165 4.320 0.000 0.000 0.220 102 A C 1.153 178.526 177.584 -0.350 0.000 1.164 102 A CA 1.345 53.241 52.037 -0.235 0.000 0.643 102 A CB -0.433 18.351 19.000 -0.360 0.000 0.806 102 A HN 0.414 nan 8.150 nan 0.000 0.451 103 H N -1.336 117.790 119.070 0.093 0.000 2.528 103 H HA 0.114 4.670 4.556 0.000 0.000 0.282 103 H C -0.468 175.010 175.328 0.251 0.000 1.097 103 H CA 0.031 56.171 56.048 0.154 0.000 1.121 103 H CB 0.215 30.022 29.762 0.076 0.000 1.590 103 H HN 0.410 nan 8.280 nan 0.000 0.553 104 D N 1.259 121.817 120.400 0.264 0.000 2.689 104 D HA -0.186 4.454 4.640 0.000 0.000 0.237 104 D C -0.100 176.352 176.300 0.253 0.000 1.148 104 D CA 0.469 54.610 54.000 0.234 0.000 0.656 104 D CB -1.200 39.708 40.800 0.180 0.000 1.050 104 D HN 0.463 nan 8.370 nan 0.000 0.426 105 I N -0.002 120.752 120.570 0.307 0.000 2.325 105 I HA 0.292 4.462 4.170 0.000 0.000 0.291 105 I C 1.700 177.857 176.117 0.067 0.000 1.019 105 I CA 0.220 61.641 61.300 0.203 0.000 1.302 105 I CB 1.640 39.732 38.000 0.152 0.000 1.401 105 I HN 0.129 nan 8.210 nan 0.000 0.485 106 G N 5.755 114.492 108.800 -0.104 0.000 3.274 106 G HA2 0.185 4.145 3.960 0.000 0.000 0.250 106 G HA3 0.185 4.145 3.960 0.000 0.000 0.250 106 G C -0.360 174.183 174.900 -0.594 0.000 1.024 106 G CA 0.141 45.011 45.100 -0.383 0.000 0.840 106 G HN 0.425 nan 8.290 nan 0.000 0.522 107 Y N -0.403 119.843 120.300 -0.089 0.000 2.406 107 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 107 Y C -1.314 174.452 175.900 -0.223 0.000 0.975 107 Y CA -1.849 56.126 58.100 -0.208 0.000 1.056 107 Y CB 2.036 40.394 38.460 -0.170 0.000 1.210 107 Y HN -0.019 nan 8.280 nan 0.000 0.448 108 F N 4.753 124.486 119.950 -0.362 0.000 2.445 108 F HA 0.652 5.179 4.527 0.000 0.000 0.348 108 F C -1.934 173.702 175.800 -0.273 0.000 1.125 108 F CA -1.384 56.502 58.000 -0.191 0.000 0.983 108 F CB 0.486 39.413 39.000 -0.122 0.000 1.198 108 F HN 0.277 nan 8.300 nan 0.000 0.436 109 F N 6.758 126.643 119.950 -0.109 0.000 2.375 109 F HA 0.337 4.864 4.527 -0.000 0.000 0.361 109 F C -1.106 174.540 175.800 -0.256 0.000 1.117 109 F CA -0.955 57.017 58.000 -0.046 0.000 1.037 109 F CB 0.886 39.937 39.000 0.084 0.000 1.192 109 F HN 0.320 nan 8.300 nan 0.000 0.452 110 Y N 3.581 123.775 120.300 -0.178 0.000 2.334 110 Y HA 0.373 4.923 4.550 0.000 0.000 0.336 110 Y C -0.337 175.417 175.900 -0.243 0.000 0.960 110 Y CA -1.391 56.554 58.100 -0.258 0.000 1.164 110 Y CB 0.880 39.365 38.460 0.042 0.000 1.155 110 Y HN 0.439 nan 8.280 nan 0.000 0.478 111 N N 3.659 122.056 118.700 -0.506 0.000 2.558 111 N HA 0.540 5.280 4.740 0.000 0.000 0.233 111 N C -0.356 174.896 175.510 -0.430 0.000 1.038 111 N CA 0.246 53.051 53.050 -0.409 0.000 0.934 111 N CB 0.768 39.108 38.487 -0.246 0.000 1.175 111 N HN 0.953 nan 8.380 nan 0.000 0.512 112 G N 0.114 108.704 108.800 -0.349 0.000 2.561 112 G HA2 0.537 4.497 3.960 0.000 0.000 0.310 112 G HA3 0.537 4.497 3.960 0.000 0.000 0.310 112 G C -0.255 174.727 174.900 0.137 0.000 1.292 112 G CA -0.260 44.774 45.100 -0.111 0.000 0.811 112 G HN 0.498 nan 8.290 nan 0.000 0.482 113 G N -1.121 107.773 108.800 0.157 0.000 2.630 113 G HA2 0.485 4.445 3.960 0.000 0.000 0.223 113 G HA3 0.485 4.445 3.960 0.000 0.000 0.223 113 G C 1.436 176.440 174.900 0.173 0.000 1.434 113 G CA 0.767 45.973 45.100 0.178 0.000 1.057 113 G HN 1.439 nan 8.290 nan 0.000 0.570 114 G N -0.125 108.737 108.800 0.103 0.000 2.459 114 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 114 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 114 G C 1.285 176.218 174.900 0.055 0.000 1.183 114 G CA 1.551 46.684 45.100 0.054 0.000 0.776 114 G HN 0.469 nan 8.290 nan 0.000 0.552 115 D N 0.463 120.916 120.400 0.089 0.000 2.178 115 D HA -0.037 4.603 4.640 0.000 0.000 0.202 115 D C 2.780 179.176 176.300 0.161 0.000 0.974 115 D CA 0.995 55.057 54.000 0.103 0.000 0.841 115 D CB -0.116 40.746 40.800 0.104 0.000 0.953 115 D HN 0.264 nan 8.370 nan 0.000 0.478 116 S N 0.580 116.408 115.700 0.214 0.000 2.406 116 S HA -0.051 4.419 4.470 0.000 0.000 0.228 116 S C 2.128 176.957 174.600 0.382 0.000 1.020 116 S CA 0.765 59.202 58.200 0.396 0.000 0.965 116 S CB -0.003 63.400 63.200 0.339 0.000 0.798 116 S HN 0.339 nan 8.310 nan 0.000 0.488 117 A N 1.748 124.574 122.820 0.009 0.000 1.978 117 A HA -0.202 4.118 4.320 0.000 0.000 0.220 117 A C 1.843 179.410 177.584 -0.028 0.000 1.170 117 A CA 2.006 53.831 52.037 -0.354 0.000 0.636 117 A CB -0.739 18.006 19.000 -0.426 0.000 0.810 117 A HN 0.561 nan 8.150 nan 0.000 0.448 118 D N -1.182 119.248 120.400 0.049 0.000 2.097 118 D HA -0.115 4.525 4.640 0.000 0.000 0.197 118 D C 1.858 178.223 176.300 0.108 0.000 0.984 118 D CA 2.014 56.055 54.000 0.068 0.000 0.826 118 D CB -0.275 40.565 40.800 0.066 0.000 0.973 118 D HN 0.297 nan 8.370 nan 0.000 0.460 119 T N -0.836 113.819 114.554 0.168 0.000 2.720 119 T HA -0.199 4.151 4.350 0.000 0.000 0.268 119 T C 2.103 176.854 174.700 0.086 0.000 1.037 119 T CA 1.277 63.460 62.100 0.139 0.000 1.144 119 T CB -0.793 68.204 68.868 0.216 0.000 0.864 119 T HN 0.365 nan 8.240 nan 0.000 0.444 120 C N 0.834 120.259 119.300 0.207 0.000 2.450 120 C HA 0.122 4.582 4.460 0.000 0.000 0.279 120 C C 2.525 177.601 174.990 0.143 0.000 1.335 120 C CA 0.175 59.353 59.018 0.268 0.000 1.749 120 C CB -1.407 26.655 27.740 0.538 0.000 1.963 120 C HN 0.488 nan 8.230 nan 0.000 0.501 121 L N 1.254 122.540 121.223 0.104 0.000 2.093 121 L HA -0.045 4.295 4.340 0.000 0.000 0.208 121 L C 2.388 179.278 176.870 0.034 0.000 1.085 121 L CA 1.952 56.828 54.840 0.061 0.000 0.755 121 L CB -0.652 41.431 42.059 0.039 0.000 0.904 121 L HN 0.171 nan 8.230 nan 0.000 0.435 122 K N -0.845 119.584 120.400 0.049 0.000 2.103 122 K HA 0.028 4.348 4.320 0.000 0.000 0.204 122 K C 2.104 178.723 176.600 0.030 0.000 1.052 122 K CA 1.344 57.664 56.287 0.056 0.000 0.945 122 K CB -0.776 31.838 32.500 0.190 0.000 0.722 122 K HN 0.271 nan 8.250 nan 0.000 0.443 123 V N 2.018 121.914 119.914 -0.029 0.000 2.453 123 V HA -0.188 3.932 4.120 0.000 0.000 0.247 123 V C 2.543 178.566 176.094 -0.117 0.000 1.048 123 V CA 1.991 64.195 62.300 -0.160 0.000 1.049 123 V CB -0.643 30.801 31.823 -0.632 0.000 0.672 123 V HN 0.402 nan 8.190 nan 0.000 0.457 124 S N -0.091 115.575 115.700 -0.057 0.000 2.387 124 S HA -0.254 4.216 4.470 0.000 0.000 0.226 124 S C 1.902 176.492 174.600 -0.017 0.000 1.026 124 S CA 1.430 59.624 58.200 -0.011 0.000 0.972 124 S CB -0.394 62.833 63.200 0.045 0.000 0.814 124 S HN 0.509 nan 8.310 nan 0.000 0.477 125 Q N 0.209 119.993 119.800 -0.027 0.000 2.488 125 Q HA 0.275 4.615 4.340 0.000 0.000 0.211 125 Q C 1.658 177.621 176.000 -0.061 0.000 0.967 125 Q CA 0.292 56.070 55.803 -0.042 0.000 0.926 125 Q CB -0.513 28.193 28.738 -0.052 0.000 0.992 125 Q HN 0.496 nan 8.270 nan 0.000 0.506 126 L N -0.537 120.650 121.223 -0.059 0.000 2.349 126 L HA -0.127 4.213 4.340 0.000 0.000 0.220 126 L C 1.811 178.673 176.870 -0.015 0.000 1.130 126 L CA 1.443 56.252 54.840 -0.052 0.000 0.791 126 L CB -0.398 41.657 42.059 -0.007 0.000 0.918 126 L HN 0.118 nan 8.230 nan 0.000 0.444 127 S N -1.210 114.480 115.700 -0.017 0.000 2.395 127 S HA -0.006 4.465 4.470 0.000 0.000 0.225 127 S C 1.799 176.381 174.600 -0.030 0.000 1.027 127 S CA 0.932 59.120 58.200 -0.021 0.000 0.965 127 S CB -0.271 62.905 63.200 -0.040 0.000 0.812 127 S HN 0.616 nan 8.310 nan 0.000 0.482 128 G N 0.485 109.263 108.800 -0.036 0.000 2.539 128 G HA2 -0.014 3.946 3.960 0.000 0.000 0.215 128 G HA3 -0.014 3.946 3.960 0.000 0.000 0.215 128 G C 1.313 176.185 174.900 -0.047 0.000 1.141 128 G CA 0.827 45.904 45.100 -0.038 0.000 0.806 128 G HN 0.444 nan 8.290 nan 0.000 0.533 129 T N 0.759 115.274 114.554 -0.064 0.000 2.818 129 T HA 0.129 4.479 4.350 0.000 0.000 0.246 129 T C 2.171 176.828 174.700 -0.073 0.000 1.036 129 T CA 0.489 62.539 62.100 -0.084 0.000 1.160 129 T CB -0.124 68.662 68.868 -0.137 0.000 0.869 129 T HN 0.061 nan 8.240 nan 0.000 0.419 130 L N -0.057 121.126 121.223 -0.068 0.000 2.046 130 L HA 0.394 4.734 4.340 0.000 0.000 0.203 130 L C 1.714 178.581 176.870 -0.006 0.000 1.111 130 L CA 1.665 56.482 54.840 -0.038 0.000 0.769 130 L CB -0.011 42.032 42.059 -0.027 0.000 0.914 130 L HN 0.578 nan 8.230 nan 0.000 0.448 131 G N -2.922 105.893 108.800 0.024 0.000 2.665 131 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 131 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 131 G C -0.868 174.071 174.900 0.065 0.000 1.002 131 G CA -0.503 44.612 45.100 0.025 0.000 0.893 131 G HN 0.093 nan 8.290 nan 0.000 0.586 132 Y N 2.040 122.318 120.300 -0.038 0.000 2.335 132 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 132 Y C -2.371 173.501 175.900 -0.047 0.000 0.987 132 Y CA -2.720 55.362 58.100 -0.030 0.000 1.140 132 Y CB 1.907 40.364 38.460 -0.004 0.000 1.173 132 Y HN -0.014 nan 8.280 nan 0.000 0.486 133 P HA 0.214 nan 4.420 nan 0.000 0.267 133 P C -0.982 176.011 177.300 -0.513 0.000 1.328 133 P CA 0.685 63.510 63.100 -0.457 0.000 0.990 133 P CB -0.024 31.427 31.700 -0.414 0.000 1.168 134 I N 1.937 122.352 120.570 -0.258 0.000 2.692 134 I HA 0.245 4.415 4.170 0.000 0.000 0.293 134 I C -1.224 174.816 176.117 -0.129 0.000 1.200 134 I CA -0.821 60.364 61.300 -0.192 0.000 1.036 134 I CB 2.250 40.251 38.000 0.001 0.000 1.258 134 I HN 0.082 nan 8.210 nan 0.000 0.421 135 Q N 5.750 125.464 119.800 -0.143 0.000 2.290 135 Q HA 0.719 5.059 4.340 0.000 0.000 0.259 135 Q C -0.808 175.201 176.000 0.014 0.000 0.941 135 Q CA -0.732 55.052 55.803 -0.032 0.000 0.912 135 Q CB 2.133 30.889 28.738 0.030 0.000 1.244 135 Q HN 0.659 nan 8.270 nan 0.000 0.441 136 A N 3.941 126.808 122.820 0.077 0.000 2.303 136 A HA 0.665 4.985 4.320 0.000 0.000 0.320 136 A C -0.858 176.858 177.584 0.220 0.000 1.192 136 A CA -0.563 51.589 52.037 0.191 0.000 0.821 136 A CB 0.706 19.825 19.000 0.197 0.000 1.188 136 A HN 0.605 nan 8.150 nan 0.000 0.492 137 I N 2.273 122.985 120.570 0.237 0.000 2.498 137 I HA 0.255 4.425 4.170 0.000 0.000 0.290 137 I C -0.435 175.924 176.117 0.403 0.000 1.032 137 I CA -0.406 61.094 61.300 0.332 0.000 1.073 137 I CB 1.561 39.808 38.000 0.412 0.000 1.251 137 I HN 0.879 nan 8.210 nan 0.000 0.426 138 H N 5.261 124.510 119.070 0.298 0.000 2.527 138 H HA 0.539 5.095 4.556 0.000 0.000 0.321 138 H C -1.055 174.411 175.328 0.230 0.000 1.087 138 H CA -0.185 56.029 56.048 0.276 0.000 1.337 138 H CB 1.309 31.212 29.762 0.236 0.000 1.440 138 H HN 0.280 nan 8.280 nan 0.000 0.490 139 V N 9.045 128.791 119.914 -0.282 0.000 2.328 139 V HA 0.258 4.378 4.120 0.000 0.000 0.278 139 V C -2.049 173.856 176.094 -0.314 0.000 1.021 139 V CA -1.825 60.380 62.300 -0.158 0.000 0.838 139 V CB 1.054 32.840 31.823 -0.062 0.000 0.999 139 V HN 0.848 nan 8.190 nan 0.000 0.447 140 P HA 0.111 nan 4.420 nan 0.000 0.266 140 P C -0.722 176.566 177.300 -0.020 0.000 1.195 140 P CA 0.014 63.127 63.100 0.021 0.000 0.768 140 P CB 0.957 32.710 31.700 0.088 0.000 0.838 141 K N 1.566 121.978 120.400 0.021 0.000 2.575 141 K HA 0.471 4.791 4.320 0.000 0.000 0.255 141 K C -1.930 174.695 176.600 0.042 0.000 0.953 141 K CA -0.332 55.959 56.287 0.007 0.000 0.840 141 K CB 1.738 34.215 32.500 -0.038 0.000 1.303 141 K HN 0.565 nan 8.250 nan 0.000 0.438 142 T N 2.283 116.864 114.554 0.045 0.000 4.142 142 T HA 0.060 4.410 4.350 0.000 0.000 0.429 142 T C 0.548 175.309 174.700 0.103 0.000 1.124 142 T CA -0.037 62.103 62.100 0.066 0.000 1.062 142 T CB 0.433 69.342 68.868 0.068 0.000 1.278 142 T HN 0.435 nan 8.240 nan 0.000 0.444 143 V N 1.342 121.328 119.914 0.119 0.000 2.913 143 V HA 0.141 4.261 4.120 0.000 0.000 0.260 143 V C 1.647 177.915 176.094 0.291 0.000 1.098 143 V CA 1.790 64.207 62.300 0.195 0.000 1.121 143 V CB -0.404 31.500 31.823 0.134 0.000 0.714 143 V HN 0.737 nan 8.190 nan 0.000 0.487 144 D N 0.369 120.883 120.400 0.190 0.000 2.355 144 D HA 0.038 4.678 4.640 0.000 0.000 0.218 144 D C 1.249 177.583 176.300 0.056 0.000 1.004 144 D CA 0.900 55.017 54.000 0.194 0.000 0.880 144 D CB -0.587 40.316 40.800 0.172 0.000 0.911 144 D HN 0.625 nan 8.370 nan 0.000 0.528 145 N N 1.051 119.684 118.700 -0.112 0.000 2.721 145 N HA -0.196 4.545 4.740 0.000 0.000 0.249 145 N C -0.345 174.911 175.510 -0.423 0.000 1.072 145 N CA 0.965 53.716 53.050 -0.498 0.000 0.710 145 N CB -0.679 36.937 38.487 -1.450 0.000 0.993 145 N HN 0.289 nan 8.380 nan 0.000 0.547 146 D N -1.204 119.143 120.400 -0.087 0.000 2.340 146 D HA 0.067 4.707 4.640 0.000 0.000 0.217 146 D C 0.521 176.825 176.300 0.006 0.000 1.081 146 D CA -0.064 53.955 54.000 0.030 0.000 0.842 146 D CB -0.220 40.657 40.800 0.128 0.000 0.934 146 D HN 0.451 nan 8.370 nan 0.000 0.511 147 L N 1.666 122.869 121.223 -0.033 0.000 2.380 147 L HA 0.322 4.662 4.340 0.000 0.000 0.273 147 L C -1.852 175.002 176.870 -0.026 0.000 1.138 147 L CA -1.677 53.160 54.840 -0.005 0.000 0.832 147 L CB 0.964 43.037 42.059 0.022 0.000 1.124 147 L HN -0.087 nan 8.230 nan 0.000 0.454 148 P HA 0.295 nan 4.420 nan 0.000 0.279 148 P C 0.908 178.208 177.300 0.000 0.000 1.276 148 P CA -0.267 62.828 63.100 -0.009 0.000 0.801 148 P CB 1.818 33.517 31.700 -0.002 0.000 1.127 149 I N -4.706 115.864 120.570 0.001 0.000 4.497 149 I HA -0.345 3.825 4.170 0.000 0.000 0.059 149 I C 1.134 177.269 176.117 0.029 0.000 0.607 149 I CA 2.100 63.411 61.300 0.017 0.000 0.958 149 I CB -2.322 35.694 38.000 0.027 0.000 0.864 149 I HN 0.441 nan 8.210 nan 0.000 0.166 150 T N 0.974 115.547 114.554 0.032 0.000 2.932 150 T HA 0.045 4.395 4.350 0.000 0.000 0.312 150 T C 0.778 175.498 174.700 0.034 0.000 1.071 150 T CA 0.927 63.053 62.100 0.044 0.000 1.128 150 T CB 1.286 70.178 68.868 0.041 0.000 0.984 150 T HN 0.401 nan 8.240 nan 0.000 0.549 151 D N 1.426 121.873 120.400 0.078 0.000 2.117 151 D HA -0.059 4.581 4.640 0.000 0.000 0.197 151 D C 0.824 177.199 176.300 0.125 0.000 0.987 151 D CA 1.564 55.650 54.000 0.142 0.000 0.829 151 D CB 0.079 41.002 40.800 0.203 0.000 0.961 151 D HN 0.786 nan 8.370 nan 0.000 0.460 152 C N -2.551 116.767 119.300 0.031 0.000 3.318 152 C HA 0.747 5.207 4.460 0.000 0.000 0.322 152 C C -0.705 174.258 174.990 -0.046 0.000 1.398 152 C CA -1.609 57.392 59.018 -0.028 0.000 1.339 152 C CB 0.924 28.663 27.740 -0.001 0.000 1.668 152 C HN 0.246 nan 8.230 nan 0.000 0.462 153 C N 1.792 121.069 119.300 -0.038 0.000 2.382 153 C HA 0.661 5.122 4.460 0.000 0.000 0.327 153 C C -2.564 172.444 174.990 0.030 0.000 1.250 153 C CA -0.738 58.276 59.018 -0.007 0.000 1.707 153 C CB 0.737 28.466 27.740 -0.019 0.000 2.272 153 C HN 0.739 nan 8.230 nan 0.000 0.506 154 P HA 0.243 nan 4.420 nan 0.000 0.260 154 P C 0.924 178.230 177.300 0.011 0.000 1.185 154 P CA 1.887 64.977 63.100 -0.017 0.000 0.763 154 P CB 0.182 31.864 31.700 -0.031 0.000 0.776 155 G N 3.047 111.851 108.800 0.006 0.000 2.391 155 G HA2 -0.329 3.631 3.960 0.000 0.000 0.204 155 G HA3 -0.329 3.631 3.960 0.000 0.000 0.204 155 G C 0.818 175.745 174.900 0.044 0.000 1.012 155 G CA 0.091 45.197 45.100 0.011 0.000 0.651 155 G HN 0.472 nan 8.290 nan 0.000 0.494 156 F N 2.786 122.712 119.950 -0.039 0.000 2.146 156 F HA 0.233 4.760 4.527 0.000 0.000 0.298 156 F C 2.387 178.175 175.800 -0.019 0.000 1.096 156 F CA 2.611 60.600 58.000 -0.017 0.000 1.275 156 F CB -0.601 38.374 39.000 -0.041 0.000 1.008 156 F HN 0.234 nan 8.300 nan 0.000 0.480 157 G N -0.671 107.943 108.800 -0.310 0.000 2.442 157 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 157 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 157 G C 1.794 176.499 174.900 -0.326 0.000 1.141 157 G CA 1.055 45.909 45.100 -0.410 0.000 0.763 157 G HN 0.444 nan 8.290 nan 0.000 0.554 158 S N -0.220 115.358 115.700 -0.203 0.000 2.387 158 S HA -0.057 4.413 4.470 0.000 0.000 0.226 158 S C 2.490 177.025 174.600 -0.107 0.000 1.026 158 S CA 0.964 59.084 58.200 -0.134 0.000 0.972 158 S CB -0.121 63.022 63.200 -0.095 0.000 0.814 158 S HN 0.184 nan 8.310 nan 0.000 0.477 159 V N 2.079 121.918 119.914 -0.125 0.000 2.358 159 V HA -0.158 3.962 4.120 0.000 0.000 0.246 159 V C 2.641 178.709 176.094 -0.044 0.000 1.047 159 V CA 1.596 63.875 62.300 -0.035 0.000 1.035 159 V CB -1.173 30.663 31.823 0.022 0.000 0.658 159 V HN 0.523 nan 8.190 nan 0.000 0.452 160 A N -0.135 122.493 122.820 -0.320 0.000 1.908 160 A HA -0.290 4.030 4.320 0.000 0.000 0.218 160 A C 2.333 179.836 177.584 -0.135 0.000 1.181 160 A CA 2.312 54.161 52.037 -0.313 0.000 0.627 160 A CB -0.492 18.077 19.000 -0.720 0.000 0.818 160 A HN 0.529 nan 8.150 nan 0.000 0.445 161 K N -1.702 118.614 120.400 -0.139 0.000 2.026 161 K HA -0.213 4.107 4.320 0.000 0.000 0.208 161 K C 1.962 178.552 176.600 -0.017 0.000 1.048 161 K CA 1.816 58.056 56.287 -0.078 0.000 0.929 161 K CB -0.420 32.028 32.500 -0.087 0.000 0.713 161 K HN 0.548 nan 8.250 nan 0.000 0.439 162 Y N 1.099 121.348 120.300 -0.086 0.000 2.181 162 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 162 Y C 1.737 177.640 175.900 0.004 0.000 1.146 162 Y CA 1.430 59.503 58.100 -0.044 0.000 1.164 162 Y CB -0.005 38.429 38.460 -0.044 0.000 0.982 162 Y HN 0.037 nan 8.280 nan 0.000 0.515 163 I N 0.512 121.100 120.570 0.030 0.000 2.252 163 I HA -0.231 3.939 4.170 0.000 0.000 0.245 163 I C 2.684 178.767 176.117 -0.057 0.000 1.102 163 I CA 1.414 62.706 61.300 -0.013 0.000 1.385 163 I CB -1.966 36.106 38.000 0.121 0.000 1.064 163 I HN 0.393 nan 8.210 nan 0.000 0.414 164 A N 0.763 123.562 122.820 -0.035 0.000 1.877 164 A HA -0.140 4.180 4.320 0.000 0.000 0.216 164 A C 2.530 180.081 177.584 -0.056 0.000 1.186 164 A CA 1.902 53.925 52.037 -0.023 0.000 0.620 164 A CB -0.961 18.026 19.000 -0.020 0.000 0.822 164 A HN 0.237 nan 8.150 nan 0.000 0.443 165 V N -0.178 119.676 119.914 -0.099 0.000 2.358 165 V HA -0.204 3.916 4.120 0.000 0.000 0.246 165 V C 2.766 178.768 176.094 -0.153 0.000 1.047 165 V CA 2.291 64.523 62.300 -0.114 0.000 1.035 165 V CB -0.866 30.894 31.823 -0.105 0.000 0.658 165 V HN 0.544 nan 8.190 nan 0.000 0.452 166 S N -0.240 115.301 115.700 -0.265 0.000 2.382 166 S HA -0.195 4.275 4.470 0.000 0.000 0.228 166 S C 2.086 176.631 174.600 -0.091 0.000 1.027 166 S CA 1.943 59.989 58.200 -0.257 0.000 0.991 166 S CB -0.390 62.518 63.200 -0.488 0.000 0.823 166 S HN 0.685 nan 8.310 nan 0.000 0.469 167 T N 2.517 117.049 114.554 -0.036 0.000 2.777 167 T HA 0.003 4.353 4.350 0.000 0.000 0.266 167 T C 1.771 176.503 174.700 0.053 0.000 1.040 167 T CA 0.948 63.083 62.100 0.058 0.000 1.141 167 T CB -0.379 68.532 68.868 0.072 0.000 0.868 167 T HN 0.209 nan 8.240 nan 0.000 0.444 168 L N 1.579 122.817 121.223 0.025 0.000 2.017 168 L HA -0.044 4.296 4.340 0.000 0.000 0.208 168 L C 2.253 179.166 176.870 0.071 0.000 1.073 168 L CA 1.842 56.724 54.840 0.069 0.000 0.745 168 L CB -0.650 41.414 42.059 0.008 0.000 0.894 168 L HN 0.242 nan 8.230 nan 0.000 0.432 169 E N -0.310 119.857 120.200 -0.056 0.000 2.072 169 E HA -0.186 4.164 4.350 0.000 0.000 0.191 169 E C 2.154 178.704 176.600 -0.083 0.000 0.985 169 E CA 1.073 57.413 56.400 -0.099 0.000 0.801 169 E CB -0.343 29.274 29.700 -0.137 0.000 0.750 169 E HN 0.662 nan 8.360 nan 0.000 0.452 170 A N 1.056 123.789 122.820 -0.145 0.000 1.933 170 A HA -0.153 4.167 4.320 0.000 0.000 0.218 170 A C 2.329 179.781 177.584 -0.221 0.000 1.175 170 A CA 1.458 53.285 52.037 -0.351 0.000 0.628 170 A CB -0.325 18.363 19.000 -0.519 0.000 0.814 170 A HN 0.095 nan 8.150 nan 0.000 0.444 171 S N -0.985 114.701 115.700 -0.023 0.000 2.383 171 S HA -0.061 4.409 4.470 0.000 0.000 0.227 171 S C 1.566 176.086 174.600 -0.133 0.000 1.026 171 S CA 1.170 59.376 58.200 0.009 0.000 0.981 171 S CB -0.468 62.823 63.200 0.151 0.000 0.818 171 S HN 0.528 nan 8.310 nan 0.000 0.472 172 F N 2.185 122.019 119.950 -0.194 0.000 2.171 172 F HA -0.086 4.441 4.527 0.000 0.000 0.300 172 F C 2.388 178.043 175.800 -0.242 0.000 1.090 172 F CA 0.977 58.857 58.000 -0.200 0.000 1.293 172 F CB -0.387 38.532 39.000 -0.135 0.000 1.013 172 F HN 0.211 nan 8.300 nan 0.000 0.486 173 D N -0.141 120.216 120.400 -0.071 0.000 2.077 173 D HA -0.166 4.474 4.640 0.000 0.000 0.196 173 D C 2.513 178.678 176.300 -0.226 0.000 0.986 173 D CA 1.351 55.256 54.000 -0.159 0.000 0.829 173 D CB -0.459 40.208 40.800 -0.222 0.000 0.983 173 D HN 0.171 nan 8.370 nan 0.000 0.453 174 V N 1.113 120.866 119.914 -0.267 0.000 2.407 174 V HA -0.208 3.912 4.120 0.000 0.000 0.248 174 V C 2.508 178.379 176.094 -0.372 0.000 1.055 174 V CA 2.325 64.485 62.300 -0.235 0.000 1.049 174 V CB -0.667 31.100 31.823 -0.093 0.000 0.662 174 V HN 0.321 nan 8.190 nan 0.000 0.455 175 A N 0.300 122.699 122.820 -0.701 0.000 1.908 175 A HA -0.215 4.105 4.320 0.000 0.000 0.218 175 A C 2.557 179.918 177.584 -0.372 0.000 1.181 175 A CA 2.575 54.081 52.037 -0.884 0.000 0.627 175 A CB -0.992 17.370 19.000 -1.064 0.000 0.818 175 A HN 0.889 nan 8.150 nan 0.000 0.445 176 S N -1.189 114.345 115.700 -0.276 0.000 2.423 176 S HA -0.070 4.400 4.470 0.000 0.000 0.231 176 S C 1.657 176.190 174.600 -0.112 0.000 1.014 176 S CA 1.549 59.654 58.200 -0.158 0.000 0.965 176 S CB -0.279 62.851 63.200 -0.117 0.000 0.785 176 S HN 0.390 nan 8.310 nan 0.000 0.495 177 M N 2.230 121.758 119.600 -0.119 0.000 2.492 177 M HA 0.208 4.688 4.480 0.000 0.000 0.255 177 M C 2.299 178.576 176.300 -0.037 0.000 1.139 177 M CA 0.953 56.209 55.300 -0.073 0.000 1.096 177 M CB -1.272 31.279 32.600 -0.082 0.000 1.360 177 M HN 0.603 nan 8.290 nan 0.000 0.480 178 S N 1.602 117.279 115.700 -0.039 0.000 2.407 178 S HA -0.186 4.284 4.470 0.000 0.000 0.235 178 S C 2.103 176.730 174.600 0.044 0.000 1.036 178 S CA 1.433 59.651 58.200 0.031 0.000 1.013 178 S CB -0.803 62.450 63.200 0.088 0.000 0.820 178 S HN 0.445 nan 8.310 nan 0.000 0.476 179 A N 1.973 124.807 122.820 0.023 0.000 1.884 179 A HA -0.120 4.200 4.320 0.000 0.000 0.219 179 A C 2.505 180.102 177.584 0.022 0.000 1.197 179 A CA 2.672 54.723 52.037 0.024 0.000 0.637 179 A CB -1.319 17.686 19.000 0.009 0.000 0.827 179 A HN 1.003 nan 8.150 nan 0.000 0.450 180 T N -5.912 108.651 114.554 0.014 0.000 3.058 180 T HA 0.453 4.803 4.350 0.000 0.000 0.278 180 T C 0.685 175.395 174.700 0.016 0.000 0.974 180 T CA 0.756 62.864 62.100 0.014 0.000 0.893 180 T CB 0.144 69.016 68.868 0.006 0.000 1.138 180 T HN 0.342 nan 8.240 nan 0.000 0.529 181 S N 0.630 116.342 115.700 0.020 0.000 3.986 181 S HA 0.532 5.002 4.470 0.000 0.000 0.228 181 S C -0.338 174.293 174.600 0.053 0.000 1.044 181 S CA -0.300 57.916 58.200 0.027 0.000 1.556 181 S CB 0.769 63.976 63.200 0.011 0.000 1.056 181 S HN 0.406 nan 8.310 nan 0.000 0.715 182 T N 2.306 116.904 114.554 0.073 0.000 2.905 182 T HA 0.135 4.485 4.350 0.000 0.000 0.299 182 T C 0.606 175.385 174.700 0.131 0.000 1.024 182 T CA 0.615 62.796 62.100 0.134 0.000 1.151 182 T CB 0.283 69.262 68.868 0.185 0.000 0.987 182 T HN 0.444 nan 8.240 nan 0.000 0.535 183 K N 1.168 121.671 120.400 0.173 0.000 2.425 183 K HA 0.293 4.613 4.320 0.000 0.000 0.201 183 K C -0.284 176.465 176.600 0.249 0.000 1.128 183 K CA 0.082 56.486 56.287 0.194 0.000 1.000 183 K CB 1.037 33.628 32.500 0.152 0.000 0.961 183 K HN 0.320 nan 8.250 nan 0.000 0.555 184 V N 1.726 121.806 119.914 0.277 0.000 2.577 184 V HA 0.349 4.469 4.120 0.000 0.000 0.303 184 V C -1.462 174.875 176.094 0.405 0.000 1.042 184 V CA -0.926 61.555 62.300 0.301 0.000 0.872 184 V CB 1.698 33.662 31.823 0.234 0.000 0.998 184 V HN 0.016 nan 8.190 nan 0.000 0.423 185 F N 5.233 125.317 119.950 0.223 0.000 2.482 185 F HA 0.790 5.317 4.527 0.000 0.000 0.331 185 F C -0.515 175.411 175.800 0.209 0.000 1.115 185 F CA -0.749 57.390 58.000 0.232 0.000 0.955 185 F CB 1.851 40.954 39.000 0.171 0.000 1.136 185 F HN 0.246 nan 8.300 nan 0.000 0.452 186 V N 7.504 127.103 119.914 -0.525 0.000 2.378 186 V HA 0.379 4.499 4.120 0.000 0.000 0.288 186 V C -1.007 174.750 176.094 -0.562 0.000 1.016 186 V CA -0.730 61.353 62.300 -0.361 0.000 0.840 186 V CB 1.316 33.038 31.823 -0.168 0.000 0.994 186 V HN 0.634 nan 8.190 nan 0.000 0.431 187 L N 4.736 125.768 121.223 -0.319 0.000 2.280 187 L HA 0.556 4.896 4.340 0.000 0.000 0.287 187 L C 0.034 176.883 176.870 -0.035 0.000 1.023 187 L CA 0.065 54.830 54.840 -0.124 0.000 0.819 187 L CB 1.405 43.530 42.059 0.110 0.000 1.212 187 L HN 0.776 nan 8.230 nan 0.000 0.420 188 E N 4.487 124.682 120.200 -0.008 0.000 2.229 188 E HA 0.519 4.869 4.350 0.000 0.000 0.283 188 E C -0.947 175.683 176.600 0.050 0.000 1.030 188 E CA -0.585 55.804 56.400 -0.019 0.000 0.836 188 E CB 1.118 30.792 29.700 -0.044 0.000 1.068 188 E HN 0.579 nan 8.360 nan 0.000 0.401 189 V N 1.068 121.008 119.914 0.043 0.000 3.158 189 V HA 0.547 4.667 4.120 0.000 0.000 0.315 189 V C 0.147 176.287 176.094 0.076 0.000 1.148 189 V CA -1.149 61.209 62.300 0.096 0.000 1.042 189 V CB 1.636 33.533 31.823 0.123 0.000 1.101 189 V HN 0.741 nan 8.190 nan 0.000 0.448 190 M N 1.155 120.820 119.600 0.108 0.000 2.114 190 M HA 0.635 5.115 4.480 0.000 0.000 0.293 190 M C 0.656 177.017 176.300 0.101 0.000 1.201 190 M CA 0.934 56.290 55.300 0.093 0.000 1.107 190 M CB 0.949 33.617 32.600 0.112 0.000 1.405 190 M HN 1.432 nan 8.290 nan 0.000 0.486 191 G N 1.033 109.879 108.800 0.076 0.000 2.607 191 G HA2 -0.110 3.850 3.960 0.000 0.000 0.613 191 G HA3 -0.110 3.850 3.960 0.000 0.000 0.613 191 G C -0.006 174.886 174.900 -0.013 0.000 1.099 191 G CA -0.419 44.729 45.100 0.080 0.000 1.280 191 G HN 0.854 nan 8.290 nan 0.000 0.573 192 R N -0.029 120.402 120.500 -0.115 0.000 2.115 192 R HA 0.011 4.351 4.340 0.000 0.000 0.226 192 R C 1.565 177.581 176.300 -0.473 0.000 1.100 192 R CA 1.704 57.599 56.100 -0.341 0.000 0.980 192 R CB 0.025 30.011 30.300 -0.523 0.000 0.875 192 R HN 0.699 nan 8.270 nan 0.000 0.445 193 H N -2.304 116.798 119.070 0.053 0.000 3.266 193 H HA 0.328 4.884 4.556 0.000 0.000 0.246 193 H C -0.249 175.100 175.328 0.035 0.000 0.998 193 H CA 0.378 56.448 56.048 0.038 0.000 1.152 193 H CB 0.676 30.459 29.762 0.035 0.000 1.466 193 H HN 0.128 nan 8.280 nan 0.000 0.481 194 A N 0.896 123.811 122.820 0.158 0.000 2.317 194 A HA 0.569 4.889 4.320 0.000 0.000 0.327 194 A C 1.195 178.828 177.584 0.082 0.000 1.178 194 A CA -0.014 52.087 52.037 0.107 0.000 0.817 194 A CB 0.776 19.943 19.000 0.279 0.000 1.189 194 A HN 0.325 nan 8.150 nan 0.000 0.489 195 G N 0.142 108.909 108.800 -0.055 0.000 3.371 195 G HA2 0.166 4.126 3.960 0.000 0.000 0.248 195 G HA3 0.166 4.126 3.960 0.000 0.000 0.248 195 G C 0.593 175.606 174.900 0.189 0.000 1.161 195 G CA -0.165 45.019 45.100 0.140 0.000 0.796 195 G HN 0.846 nan 8.290 nan 0.000 0.539 196 W N 0.495 121.910 121.300 0.193 0.000 2.338 196 W HA -0.069 4.591 4.660 0.000 0.000 0.304 196 W C 2.158 178.965 176.519 0.481 0.000 1.212 196 W CA -0.040 57.432 57.345 0.210 0.000 1.264 196 W CB -0.127 29.198 29.460 -0.224 0.000 1.142 196 W HN 0.112 nan 8.180 nan 0.000 0.512 197 I N 0.480 121.436 120.570 0.643 0.000 2.142 197 I HA -0.245 3.926 4.170 0.000 0.000 0.240 197 I C 2.537 178.870 176.117 0.360 0.000 1.078 197 I CA 1.759 63.374 61.300 0.525 0.000 1.343 197 I CB -2.061 36.155 38.000 0.361 0.000 1.046 197 I HN -0.002 nan 8.210 nan 0.000 0.405 198 A N 1.023 124.010 122.820 0.278 0.000 1.940 198 A HA -0.152 4.168 4.320 0.000 0.000 0.219 198 A C 2.555 180.252 177.584 0.189 0.000 1.176 198 A CA 2.063 54.180 52.037 0.133 0.000 0.631 198 A CB -0.809 18.173 19.000 -0.030 0.000 0.814 198 A HN 0.438 nan 8.150 nan 0.000 0.446 199 A N -0.166 122.918 122.820 0.441 0.000 1.978 199 A HA 0.120 4.440 4.320 0.000 0.000 0.220 199 A C 2.434 180.231 177.584 0.356 0.000 1.170 199 A CA 2.003 54.353 52.037 0.522 0.000 0.636 199 A CB -0.907 18.432 19.000 0.565 0.000 0.810 199 A HN 1.128 nan 8.150 nan 0.000 0.448 200 A N -0.432 122.590 122.820 0.337 0.000 2.019 200 A HA 0.111 4.431 4.320 0.000 0.000 0.219 200 A C 2.357 180.024 177.584 0.139 0.000 1.164 200 A CA 1.784 53.950 52.037 0.215 0.000 0.644 200 A CB -1.311 17.777 19.000 0.148 0.000 0.805 200 A HN 0.763 nan 8.150 nan 0.000 0.449 201 G N -0.331 108.550 108.800 0.134 0.000 2.450 201 G HA2 -0.046 3.915 3.960 0.000 0.000 0.220 201 G HA3 -0.046 3.915 3.960 0.000 0.000 0.220 201 G C 1.457 176.411 174.900 0.089 0.000 1.130 201 G CA 1.176 46.331 45.100 0.092 0.000 0.760 201 G HN 0.727 nan 8.290 nan 0.000 0.557 202 G N 0.579 109.449 108.800 0.117 0.000 2.498 202 G HA2 -0.064 3.897 3.960 0.000 0.000 0.219 202 G HA3 -0.064 3.897 3.960 0.000 0.000 0.219 202 G C 1.630 176.582 174.900 0.087 0.000 1.119 202 G CA 0.333 45.499 45.100 0.111 0.000 0.766 202 G HN 0.453 nan 8.290 nan 0.000 0.552 203 L N 0.484 121.756 121.223 0.082 0.000 2.465 203 L HA 0.061 4.401 4.340 0.000 0.000 0.224 203 L C 3.137 180.033 176.870 0.043 0.000 1.145 203 L CA 0.437 55.310 54.840 0.055 0.000 0.834 203 L CB -0.145 41.938 42.059 0.040 0.000 0.944 203 L HN 0.288 nan 8.230 nan 0.000 0.451 204 A N -1.035 121.814 122.820 0.049 0.000 2.015 204 A HA -0.091 4.229 4.320 0.000 0.000 0.219 204 A C 1.570 179.189 177.584 0.058 0.000 1.163 204 A CA 0.965 53.034 52.037 0.052 0.000 0.646 204 A CB -0.170 18.867 19.000 0.062 0.000 0.806 204 A HN 0.324 nan 8.150 nan 0.000 0.448 205 S N -1.224 114.503 115.700 0.045 0.000 2.654 205 S HA 0.681 5.151 4.470 0.000 0.000 0.283 205 S C -0.182 174.443 174.600 0.042 0.000 1.180 205 S CA -0.209 58.010 58.200 0.033 0.000 1.021 205 S CB 0.911 64.114 63.200 0.006 0.000 1.018 205 S HN 0.403 nan 8.310 nan 0.000 0.532 206 S N 1.755 117.481 115.700 0.044 0.000 2.615 206 S HA 0.459 4.929 4.470 0.000 0.000 0.269 206 S C -2.217 172.413 174.600 0.051 0.000 1.161 206 S CA -0.863 57.364 58.200 0.046 0.000 0.817 206 S CB 1.739 64.967 63.200 0.045 0.000 1.131 206 S HN 0.623 nan 8.310 nan 0.000 0.467 207 P HA -0.180 nan 4.420 nan 0.000 0.216 207 P C 1.024 178.356 177.300 0.054 0.000 1.150 207 P CA 1.484 64.614 63.100 0.051 0.000 0.837 207 P CB 0.028 31.753 31.700 0.043 0.000 0.786 208 E N 0.488 120.718 120.200 0.051 0.000 2.107 208 E HA -0.077 4.273 4.350 0.000 0.000 0.191 208 E C 0.970 177.608 176.600 0.062 0.000 0.982 208 E CA 0.530 56.962 56.400 0.053 0.000 0.809 208 E CB -0.264 29.465 29.700 0.048 0.000 0.756 208 E HN 0.179 nan 8.360 nan 0.000 0.459 209 R N 1.565 122.105 120.500 0.067 0.000 2.494 209 R HA 0.235 4.575 4.340 0.000 0.000 0.284 209 R C -1.058 175.278 176.300 0.060 0.000 1.525 209 R CA -0.248 55.897 56.100 0.074 0.000 1.460 209 R CB 1.063 31.424 30.300 0.101 0.000 1.134 209 R HN 0.182 nan 8.270 nan 0.000 0.592 210 E N 3.284 123.524 120.200 0.067 0.000 2.366 210 E HA 0.129 4.479 4.350 0.000 0.000 0.266 210 E C -0.600 175.942 176.600 -0.098 0.000 1.015 210 E CA 0.239 56.664 56.400 0.041 0.000 0.906 210 E CB 0.605 30.396 29.700 0.152 0.000 0.979 210 E HN 0.400 nan 8.360 nan 0.000 0.443 211 I N 6.912 127.365 120.570 -0.196 0.000 2.533 211 I HA 0.280 4.450 4.170 0.000 0.000 0.290 211 I C -2.204 173.625 176.117 -0.479 0.000 1.056 211 I CA -2.489 58.609 61.300 -0.337 0.000 1.057 211 I CB 2.207 40.165 38.000 -0.070 0.000 1.240 211 I HN 0.446 nan 8.210 nan 0.000 0.423 212 P HA 0.123 nan 4.420 nan 0.000 0.274 212 P C -0.782 176.391 177.300 -0.212 0.000 1.291 212 P CA -0.020 62.733 63.100 -0.578 0.000 0.815 212 P CB 0.823 32.066 31.700 -0.762 0.000 0.897 213 V N 5.456 125.318 119.914 -0.087 0.000 2.357 213 V HA 0.132 4.252 4.120 0.000 0.000 0.281 213 V C 0.330 176.448 176.094 0.041 0.000 1.015 213 V CA -0.785 61.518 62.300 0.006 0.000 0.827 213 V CB 2.076 33.918 31.823 0.033 0.000 1.018 213 V HN 0.231 nan 8.190 nan 0.000 0.432 214 V N 6.731 126.675 119.914 0.050 0.000 2.385 214 V HA 0.416 4.536 4.120 0.000 0.000 0.269 214 V C 0.119 176.264 176.094 0.086 0.000 1.043 214 V CA -0.097 62.256 62.300 0.088 0.000 0.906 214 V CB 1.197 33.050 31.823 0.049 0.000 0.995 214 V HN 0.650 nan 8.190 nan 0.000 0.467 215 I N 6.207 126.813 120.570 0.061 0.000 2.336 215 I HA 0.378 4.549 4.170 0.000 0.000 0.292 215 I C -0.285 175.676 176.117 -0.259 0.000 0.991 215 I CA -0.429 60.732 61.300 -0.232 0.000 1.227 215 I CB 1.447 39.096 38.000 -0.585 0.000 1.366 215 I HN 0.348 nan 8.210 nan 0.000 0.466 216 L N 6.976 128.038 121.223 -0.267 0.000 2.287 216 L HA 0.410 4.750 4.340 0.000 0.000 0.280 216 L C -0.627 176.111 176.870 -0.220 0.000 1.055 216 L CA -0.368 54.392 54.840 -0.133 0.000 0.863 216 L CB -0.056 41.895 42.059 -0.180 0.000 1.245 216 L HN 0.410 nan 8.230 nan 0.000 0.432 217 F N 3.779 123.756 119.950 0.044 0.000 2.389 217 F HA 0.292 4.819 4.527 0.000 0.000 0.337 217 F C -1.237 174.551 175.800 -0.020 0.000 1.112 217 F CA -1.874 56.123 58.000 -0.004 0.000 1.192 217 F CB 0.290 39.271 39.000 -0.032 0.000 1.185 217 F HN 0.281 nan 8.300 nan 0.000 0.552 218 P HA -0.080 nan 4.420 nan 0.000 0.222 218 P C 0.764 178.109 177.300 0.074 0.000 1.153 218 P CA 1.143 64.294 63.100 0.084 0.000 0.798 218 P CB 0.218 31.956 31.700 0.063 0.000 0.796 219 E N -1.037 119.200 120.200 0.060 0.000 2.347 219 E HA -0.019 4.331 4.350 0.000 0.000 0.196 219 E C 0.504 177.103 176.600 -0.003 0.000 1.008 219 E CA 0.627 57.019 56.400 -0.013 0.000 0.852 219 E CB -0.187 29.439 29.700 -0.123 0.000 0.783 219 E HN 0.191 nan 8.360 nan 0.000 0.505 220 I N 0.729 121.332 120.570 0.056 0.000 2.354 220 I HA 0.136 4.306 4.170 0.000 0.000 0.292 220 I C 0.213 176.368 176.117 0.064 0.000 0.989 220 I CA -0.678 60.644 61.300 0.038 0.000 1.188 220 I CB 1.421 39.453 38.000 0.053 0.000 1.342 220 I HN -0.137 nan 8.210 nan 0.000 0.457 221 S N 6.249 121.970 115.700 0.036 0.000 2.516 221 S HA 0.125 4.595 4.470 0.000 0.000 0.282 221 S C -0.307 174.354 174.600 0.102 0.000 1.286 221 S CA -0.284 57.954 58.200 0.063 0.000 1.066 221 S CB -0.127 63.089 63.200 0.027 0.000 0.884 221 S HN 0.285 nan 8.310 nan 0.000 0.491 222 F N 5.091 125.037 119.950 -0.007 0.000 2.506 222 F HA 0.265 4.792 4.527 0.000 0.000 0.371 222 F C 0.408 176.231 175.800 0.038 0.000 1.078 222 F CA -0.458 57.545 58.000 0.006 0.000 1.195 222 F CB 0.445 39.420 39.000 -0.041 0.000 1.099 222 F HN 0.509 nan 8.300 nan 0.000 0.548 223 D N 6.593 126.624 120.400 -0.614 0.000 2.461 223 D HA 0.104 4.744 4.640 0.000 0.000 0.240 223 D C 0.818 176.726 176.300 -0.653 0.000 1.094 223 D CA -0.299 53.428 54.000 -0.455 0.000 0.868 223 D CB 1.293 41.999 40.800 -0.157 0.000 1.062 223 D HN 0.746 nan 8.370 nan 0.000 0.530 224 K N 2.733 122.736 120.400 -0.662 0.000 2.044 224 K HA -0.265 4.055 4.320 0.000 0.000 0.210 224 K C 1.516 178.083 176.600 -0.055 0.000 1.049 224 K CA 1.620 57.722 56.287 -0.309 0.000 0.927 224 K CB 0.299 32.785 32.500 -0.023 0.000 0.713 224 K HN 0.214 nan 8.250 nan 0.000 0.443 225 Q N 0.833 120.601 119.800 -0.054 0.000 2.045 225 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 225 Q C 1.848 177.854 176.000 0.010 0.000 0.991 225 Q CA 2.166 57.961 55.803 -0.013 0.000 0.851 225 Q CB 0.005 28.736 28.738 -0.012 0.000 0.911 225 Q HN 0.290 nan 8.270 nan 0.000 0.418 226 K N -0.865 119.565 120.400 0.050 0.000 2.097 226 K HA -0.153 4.168 4.320 0.000 0.000 0.206 226 K C 1.918 178.629 176.600 0.185 0.000 1.049 226 K CA 1.229 57.618 56.287 0.171 0.000 0.933 226 K CB -0.329 32.328 32.500 0.263 0.000 0.717 226 K HN 0.154 nan 8.250 nan 0.000 0.442 227 F N 1.986 121.921 119.950 -0.026 0.000 2.075 227 F HA -0.135 4.392 4.527 0.000 0.000 0.297 227 F C 1.703 177.370 175.800 -0.220 0.000 1.113 227 F CA 1.319 59.169 58.000 -0.249 0.000 1.218 227 F CB -0.392 38.578 39.000 -0.049 0.000 0.984 227 F HN -0.134 nan 8.300 nan 0.000 0.472 228 L N 0.064 121.082 121.223 -0.341 0.000 2.083 228 L HA -0.186 4.154 4.340 0.000 0.000 0.209 228 L C 2.808 179.498 176.870 -0.299 0.000 1.083 228 L CA 1.176 55.775 54.840 -0.403 0.000 0.752 228 L CB -1.360 40.608 42.059 -0.151 0.000 0.899 228 L HN 0.273 nan 8.230 nan 0.000 0.433 229 A N 0.351 123.064 122.820 -0.179 0.000 1.902 229 A HA -0.260 4.060 4.320 0.000 0.000 0.217 229 A C 2.324 179.819 177.584 -0.149 0.000 1.181 229 A CA 2.088 54.055 52.037 -0.116 0.000 0.623 229 A CB -0.391 18.586 19.000 -0.039 0.000 0.818 229 A HN 0.254 nan 8.150 nan 0.000 0.443 230 K N -0.188 120.075 120.400 -0.229 0.000 2.057 230 K HA -0.040 4.280 4.320 0.000 0.000 0.206 230 K C 1.687 178.125 176.600 -0.270 0.000 1.050 230 K CA 1.761 57.899 56.287 -0.248 0.000 0.935 230 K CB -0.639 31.563 32.500 -0.497 0.000 0.715 230 K HN 0.175 nan 8.250 nan 0.000 0.439 231 V N 1.239 120.900 119.914 -0.422 0.000 2.261 231 V HA -0.244 3.876 4.120 0.000 0.000 0.246 231 V C 2.012 177.988 176.094 -0.196 0.000 1.047 231 V CA 2.313 64.401 62.300 -0.354 0.000 1.015 231 V CB -0.701 30.788 31.823 -0.556 0.000 0.642 231 V HN 0.500 nan 8.190 nan 0.000 0.446 232 D N 0.542 120.830 120.400 -0.187 0.000 2.116 232 D HA -0.208 4.432 4.640 0.000 0.000 0.193 232 D C 2.295 178.549 176.300 -0.076 0.000 0.998 232 D CA 1.925 55.861 54.000 -0.108 0.000 0.836 232 D CB -0.143 40.600 40.800 -0.095 0.000 0.951 232 D HN 0.553 nan 8.370 nan 0.000 0.449 233 S N -1.144 114.510 115.700 -0.077 0.000 2.399 233 S HA -0.172 4.298 4.470 0.000 0.000 0.231 233 S C 2.395 176.976 174.600 -0.032 0.000 1.022 233 S CA 1.084 59.253 58.200 -0.052 0.000 0.983 233 S CB -0.870 62.307 63.200 -0.037 0.000 0.803 233 S HN 0.450 nan 8.310 nan 0.000 0.480 234 C N 1.122 120.419 119.300 -0.006 0.000 2.466 234 C HA 0.116 4.576 4.460 0.000 0.000 0.278 234 C C 2.795 177.834 174.990 0.081 0.000 1.288 234 C CA 0.496 59.578 59.018 0.106 0.000 1.722 234 C CB -1.289 26.475 27.740 0.041 0.000 2.017 234 C HN 0.530 nan 8.230 nan 0.000 0.488 235 V N 1.211 121.127 119.914 0.002 0.000 2.515 235 V HA -0.160 3.960 4.120 0.000 0.000 0.250 235 V C 2.485 178.578 176.094 -0.002 0.000 1.058 235 V CA 1.592 63.899 62.300 0.011 0.000 1.064 235 V CB -0.551 31.279 31.823 0.012 0.000 0.675 235 V HN 0.486 nan 8.190 nan 0.000 0.461 236 K N 0.427 120.807 120.400 -0.034 0.000 2.103 236 K HA -0.126 4.194 4.320 0.000 0.000 0.204 236 K C 2.129 178.666 176.600 -0.106 0.000 1.052 236 K CA 1.269 57.523 56.287 -0.055 0.000 0.945 236 K CB -0.172 32.293 32.500 -0.059 0.000 0.722 236 K HN 0.449 nan 8.250 nan 0.000 0.443 237 K N -0.639 119.652 120.400 -0.182 0.000 2.211 237 K HA 0.020 4.340 4.320 0.000 0.000 0.201 237 K C 1.402 177.678 176.600 -0.540 0.000 1.052 237 K CA 0.736 56.781 56.287 -0.403 0.000 0.973 237 K CB 0.197 32.336 32.500 -0.602 0.000 0.766 237 K HN -0.055 nan 8.250 nan 0.000 0.466 238 F N -1.054 118.815 119.950 -0.133 0.000 2.694 238 F HA 0.320 4.847 4.527 0.000 0.000 0.292 238 F C 1.452 177.212 175.800 -0.067 0.000 1.121 238 F CA 0.450 58.344 58.000 -0.176 0.000 1.352 238 F CB 1.251 39.975 39.000 -0.460 0.000 1.107 238 F HN 0.258 nan 8.300 nan 0.000 0.597 239 G N -0.104 108.766 108.800 0.116 0.000 2.194 239 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 239 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 239 G C -0.045 175.013 174.900 0.263 0.000 0.987 239 G CA 0.191 45.394 45.100 0.171 0.000 0.635 239 G HN 0.529 nan 8.290 nan 0.000 0.520 240 Y N -2.787 117.581 120.300 0.114 0.000 2.764 240 Y HA 0.757 5.308 4.550 0.000 0.000 0.331 240 Y C -0.531 175.418 175.900 0.081 0.000 1.280 240 Y CA -1.264 56.886 58.100 0.082 0.000 1.065 240 Y CB 0.824 39.315 38.460 0.053 0.000 1.319 240 Y HN 0.835 nan 8.280 nan 0.000 0.453 241 C N 1.105 120.496 119.300 0.153 0.000 3.113 241 C HA 0.770 5.230 4.460 0.000 0.000 0.376 241 C C -1.440 173.667 174.990 0.195 0.000 1.077 241 C CA -0.225 58.807 59.018 0.024 0.000 1.253 241 C CB 1.154 28.883 27.740 -0.018 0.000 1.637 241 C HN 0.889 nan 8.230 nan 0.000 0.535 242 S N 2.821 118.619 115.700 0.164 0.000 2.454 242 S HA 0.746 5.216 4.470 0.000 0.000 0.306 242 S C -0.719 173.971 174.600 0.150 0.000 1.100 242 S CA -0.514 57.828 58.200 0.236 0.000 1.087 242 S CB 1.626 64.983 63.200 0.262 0.000 1.019 242 S HN 0.672 nan 8.310 nan 0.000 0.480 243 V N 3.664 123.666 119.914 0.146 0.000 2.448 243 V HA 0.456 4.576 4.120 0.000 0.000 0.295 243 V C -0.511 175.604 176.094 0.035 0.000 1.025 243 V CA -0.672 61.690 62.300 0.103 0.000 0.859 243 V CB 1.724 33.641 31.823 0.156 0.000 0.988 243 V HN 0.664 nan 8.190 nan 0.000 0.431 244 V N 5.765 125.683 119.914 0.007 0.000 2.357 244 V HA 0.480 4.600 4.120 0.000 0.000 0.284 244 V C -0.222 175.810 176.094 -0.103 0.000 1.018 244 V CA -0.517 61.768 62.300 -0.026 0.000 0.841 244 V CB 1.772 33.592 31.823 -0.005 0.000 0.991 244 V HN 0.623 nan 8.190 nan 0.000 0.437 245 V N 5.279 125.122 119.914 -0.119 0.000 2.495 245 V HA 0.599 4.720 4.120 0.000 0.000 0.298 245 V C 0.272 176.289 176.094 -0.127 0.000 1.031 245 V CA -0.051 62.145 62.300 -0.175 0.000 0.871 245 V CB 2.481 34.150 31.823 -0.257 0.000 0.988 245 V HN 0.888 nan 8.190 nan 0.000 0.432 246 S N 4.435 120.066 115.700 -0.116 0.000 2.580 246 S HA 0.183 4.653 4.470 0.000 0.000 0.274 246 S C 1.120 175.665 174.600 -0.090 0.000 1.329 246 S CA 0.046 58.211 58.200 -0.058 0.000 1.036 246 S CB 1.219 64.411 63.200 -0.013 0.000 0.919 246 S HN 0.950 nan 8.310 nan 0.000 0.515 247 E N 1.725 121.885 120.200 -0.067 0.000 2.333 247 E HA -0.086 4.264 4.350 0.000 0.000 0.198 247 E C 1.301 177.838 176.600 -0.104 0.000 1.007 247 E CA 0.860 57.206 56.400 -0.089 0.000 0.845 247 E CB -0.260 29.404 29.700 -0.060 0.000 0.766 247 E HN 0.691 nan 8.360 nan 0.000 0.507 248 G N 1.339 110.083 108.800 -0.094 0.000 3.284 248 G HA2 0.171 4.131 3.960 0.000 0.000 0.236 248 G HA3 0.171 4.131 3.960 0.000 0.000 0.236 248 G C 0.328 175.187 174.900 -0.068 0.000 1.158 248 G CA -0.443 44.598 45.100 -0.098 0.000 0.774 248 G HN 0.040 nan 8.290 nan 0.000 0.545 249 V N 0.736 120.592 119.914 -0.097 0.000 2.673 249 V HA 0.182 4.302 4.120 0.000 0.000 0.303 249 V C 0.222 176.266 176.094 -0.083 0.000 1.046 249 V CA 0.463 62.704 62.300 -0.097 0.000 1.126 249 V CB 0.967 32.661 31.823 -0.214 0.000 0.934 249 V HN 0.255 nan 8.190 nan 0.000 0.487 250 K N 2.639 123.033 120.400 -0.011 0.000 2.375 250 K HA 0.670 4.990 4.320 0.000 0.000 0.249 250 K C 0.334 176.989 176.600 0.093 0.000 0.942 250 K CA -0.393 55.905 56.287 0.018 0.000 0.806 250 K CB 2.309 34.826 32.500 0.029 0.000 1.227 250 K HN 0.781 nan 8.250 nan 0.000 0.430 251 G N 0.010 108.869 108.800 0.098 0.000 2.849 251 G HA2 0.253 4.214 3.960 0.000 0.000 0.174 251 G HA3 0.253 4.214 3.960 0.000 0.000 0.174 251 G C 0.663 175.615 174.900 0.087 0.000 1.370 251 G CA 0.431 45.626 45.100 0.159 0.000 1.040 251 G HN 0.646 nan 8.290 nan 0.000 0.582 252 D N -0.940 119.502 120.400 0.071 0.000 2.088 252 D HA -0.019 4.621 4.640 0.000 0.000 0.191 252 D C 2.072 178.391 176.300 0.031 0.000 0.992 252 D CA 3.022 57.045 54.000 0.039 0.000 0.831 252 D CB -1.475 39.343 40.800 0.031 0.000 0.973 252 D HN 0.606 nan 8.370 nan 0.000 0.447 253 D N -0.946 119.473 120.400 0.030 0.000 2.087 253 D HA 0.401 5.041 4.640 0.000 0.000 0.210 253 D C 1.527 177.839 176.300 0.021 0.000 0.973 253 D CA 1.843 55.855 54.000 0.021 0.000 0.882 253 D CB -0.520 40.291 40.800 0.017 0.000 1.019 253 D HN 1.374 nan 8.370 nan 0.000 0.450 254 G N -1.277 107.535 108.800 0.019 0.000 1.824 254 G HA2 0.476 4.436 3.960 0.000 0.000 0.294 254 G HA3 0.476 4.436 3.960 0.000 0.000 0.294 254 G C -0.583 174.318 174.900 0.003 0.000 1.796 254 G CA 0.222 45.331 45.100 0.016 0.000 0.919 254 G HN 0.811 nan 8.290 nan 0.000 0.595 255 K N 0.031 120.428 120.400 -0.005 0.000 5.407 255 K HA 0.100 4.420 4.320 0.000 0.000 0.880 255 K C 0.420 176.983 176.600 -0.063 0.000 1.791 255 K CA 0.782 57.048 56.287 -0.035 0.000 1.529 255 K CB -1.716 30.767 32.500 -0.028 0.000 2.555 255 K HN 1.897 nan 8.250 nan 0.000 0.247 274 V N 0.588 120.338 119.914 -0.274 0.000 2.992 274 V HA 0.306 4.427 4.120 0.000 0.000 0.250 274 V C 2.671 178.510 176.094 -0.425 0.000 1.090 274 V CA 2.560 64.668 62.300 -0.321 0.000 1.101 274 V CB -0.229 31.426 31.823 -0.280 0.000 0.743 274 V HN 1.287 nan 8.190 nan 0.000 0.468 275 A N 1.135 123.678 122.820 -0.462 0.000 1.892 275 A HA -0.111 4.210 4.320 0.000 0.000 0.218 275 A C 0.406 177.429 177.584 -0.935 0.000 1.188 275 A CA 2.299 53.996 52.037 -0.566 0.000 0.631 275 A CB -1.994 16.761 19.000 -0.408 0.000 0.822 275 A HN 0.582 nan 8.150 nan 0.000 0.447 276 P HA -0.104 nan 4.420 nan 0.000 0.215 276 P C 1.655 178.565 177.300 -0.651 0.000 1.153 276 P CA 1.438 63.787 63.100 -1.253 0.000 0.853 276 P CB -0.172 30.954 31.700 -0.957 0.000 0.788 277 V N -0.362 119.258 119.914 -0.490 0.000 2.287 277 V HA -0.213 3.908 4.120 0.000 0.000 0.248 277 V C 2.452 178.358 176.094 -0.313 0.000 1.053 277 V CA 1.903 64.006 62.300 -0.329 0.000 1.027 277 V CB -1.331 30.319 31.823 -0.288 0.000 0.646 277 V HN -0.031 nan 8.190 nan 0.000 0.447 278 V N 0.124 119.809 119.914 -0.382 0.000 2.515 278 V HA -0.201 3.919 4.120 0.000 0.000 0.250 278 V C 2.657 178.611 176.094 -0.234 0.000 1.058 278 V CA 1.724 63.840 62.300 -0.306 0.000 1.064 278 V CB -1.045 30.547 31.823 -0.386 0.000 0.675 278 V HN 0.553 nan 8.190 nan 0.000 0.461 279 A N -0.210 122.339 122.820 -0.451 0.000 1.877 279 A HA -0.213 4.107 4.320 0.000 0.000 0.216 279 A C 2.506 179.682 177.584 -0.680 0.000 1.186 279 A CA 2.297 53.895 52.037 -0.732 0.000 0.620 279 A CB -0.789 17.521 19.000 -1.149 0.000 0.822 279 A HN 0.496 nan 8.150 nan 0.000 0.443 280 S N -0.232 115.210 115.700 -0.430 0.000 2.370 280 S HA -0.197 4.273 4.470 0.000 0.000 0.226 280 S C 2.002 176.597 174.600 -0.007 0.000 1.033 280 S CA 1.850 59.982 58.200 -0.112 0.000 1.011 280 S CB -0.471 62.695 63.200 -0.056 0.000 0.852 280 S HN 0.574 nan 8.310 nan 0.000 0.457 281 M N 0.652 120.248 119.600 -0.007 0.000 2.149 281 M HA -0.105 4.375 4.480 0.000 0.000 0.261 281 M C 2.073 178.442 176.300 0.113 0.000 1.064 281 M CA 1.183 56.540 55.300 0.096 0.000 1.102 281 M CB -0.717 32.000 32.600 0.196 0.000 1.369 281 M HN 0.175 nan 8.290 nan 0.000 0.408 282 V N 0.443 120.415 119.914 0.096 0.000 2.358 282 V HA -0.247 3.873 4.120 0.000 0.000 0.246 282 V C 2.373 178.540 176.094 0.121 0.000 1.047 282 V CA 1.819 64.169 62.300 0.083 0.000 1.035 282 V CB -0.761 31.112 31.823 0.083 0.000 0.658 282 V HN 0.471 nan 8.190 nan 0.000 0.452 283 K N 0.476 120.995 120.400 0.199 0.000 1.984 283 K HA -0.248 4.072 4.320 0.000 0.000 0.209 283 K C 2.280 178.961 176.600 0.134 0.000 1.046 283 K CA 2.026 58.454 56.287 0.235 0.000 0.934 283 K CB -0.229 32.505 32.500 0.389 0.000 0.717 283 K HN 0.540 nan 8.250 nan 0.000 0.438 284 E N -0.634 119.636 120.200 0.117 0.000 2.070 284 E HA -0.178 4.172 4.350 0.000 0.000 0.197 284 E C 1.793 178.429 176.600 0.061 0.000 1.004 284 E CA 1.706 58.154 56.400 0.080 0.000 0.805 284 E CB -0.305 29.438 29.700 0.071 0.000 0.744 284 E HN 0.517 nan 8.360 nan 0.000 0.451 285 G N -0.255 108.581 108.800 0.059 0.000 2.551 285 G HA2 -0.005 3.956 3.960 0.000 0.000 0.216 285 G HA3 -0.005 3.956 3.960 0.000 0.000 0.216 285 G C 1.294 176.206 174.900 0.020 0.000 1.137 285 G CA 0.197 45.320 45.100 0.038 0.000 0.798 285 G HN 0.239 nan 8.290 nan 0.000 0.536 286 L N -0.827 120.412 121.223 0.027 0.000 3.039 286 L HA 0.311 4.651 4.340 0.000 0.000 0.269 286 L C 1.678 178.568 176.870 0.033 0.000 1.169 286 L CA 0.260 55.108 54.840 0.014 0.000 0.986 286 L CB 0.598 42.650 42.059 -0.012 0.000 1.377 286 L HN 0.236 nan 8.230 nan 0.000 0.575 287 G N 1.880 110.712 108.800 0.054 0.000 2.249 287 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 287 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 287 G C -0.023 174.915 174.900 0.063 0.000 1.036 287 G CA 0.250 45.384 45.100 0.056 0.000 0.824 287 G HN 0.225 nan 8.290 nan 0.000 0.504 288 L N -0.640 120.638 121.223 0.091 0.000 2.334 288 L HA 0.497 4.837 4.340 0.000 0.000 0.275 288 L C 0.877 177.823 176.870 0.127 0.000 1.036 288 L CA -1.043 53.857 54.840 0.100 0.000 0.807 288 L CB 1.581 43.703 42.059 0.105 0.000 1.231 288 L HN 0.163 nan 8.230 nan 0.000 0.438 289 K N 2.293 122.741 120.400 0.080 0.000 2.350 289 K HA 0.244 4.564 4.320 0.000 0.000 0.279 289 K C -1.282 175.390 176.600 0.120 0.000 1.027 289 K CA -0.188 56.105 56.287 0.010 0.000 0.969 289 K CB 0.593 33.100 32.500 0.012 0.000 0.954 289 K HN 0.450 nan 8.250 nan 0.000 0.474 290 Y N 0.159 120.543 120.300 0.139 0.000 2.634 290 Y HA 0.560 5.110 4.550 0.000 0.000 0.340 290 Y C -1.039 174.975 175.900 0.191 0.000 1.058 290 Y CA -1.168 57.050 58.100 0.196 0.000 1.081 290 Y CB 1.251 39.819 38.460 0.180 0.000 1.295 290 Y HN 0.496 nan 8.280 nan 0.000 0.487 291 H N 1.244 120.641 119.070 0.544 0.000 2.974 291 H HA 0.333 4.889 4.556 0.000 0.000 0.366 291 H C -1.592 173.947 175.328 0.351 0.000 1.155 291 H CA -0.791 55.504 56.048 0.411 0.000 1.186 291 H CB 2.307 32.307 29.762 0.395 0.000 1.799 291 H HN 0.954 nan 8.280 nan 0.000 0.541 292 W N 1.983 123.388 121.300 0.175 0.000 3.083 292 W HA 0.686 5.346 4.660 0.000 0.000 0.333 292 W C -1.329 175.159 176.519 -0.052 0.000 1.217 292 W CA -1.324 55.883 57.345 -0.230 0.000 1.170 292 W CB 1.357 30.698 29.460 -0.199 0.000 1.437 292 W HN 0.777 nan 8.180 nan 0.000 0.557 293 G N 0.005 108.926 108.800 0.203 0.000 2.694 293 G HA2 0.643 4.603 3.960 0.000 0.000 0.290 293 G HA3 0.643 4.603 3.960 0.000 0.000 0.290 293 G C -2.365 172.743 174.900 0.347 0.000 1.386 293 G CA -0.851 44.428 45.100 0.299 0.000 0.872 293 G HN 0.475 nan 8.290 nan 0.000 0.475 294 V N 1.106 121.205 119.914 0.308 0.000 2.488 294 V HA 0.500 4.620 4.120 0.000 0.000 0.293 294 V C 0.990 177.204 176.094 0.200 0.000 1.027 294 V CA 0.098 62.533 62.300 0.226 0.000 0.862 294 V CB 0.847 32.801 31.823 0.217 0.000 1.008 294 V HN 1.160 nan 8.190 nan 0.000 0.428 295 A N 2.922 125.869 122.820 0.211 0.000 1.902 295 A HA -0.046 4.274 4.320 0.000 0.000 0.217 295 A C 1.262 178.949 177.584 0.171 0.000 1.181 295 A CA 1.989 54.173 52.037 0.244 0.000 0.623 295 A CB -0.456 18.753 19.000 0.349 0.000 0.818 295 A HN 1.153 nan 8.150 nan 0.000 0.443 296 D N -3.346 117.136 120.400 0.136 0.000 3.287 296 D HA -0.314 4.326 4.640 0.000 0.000 0.177 296 D C 0.785 177.196 176.300 0.184 0.000 1.205 296 D CA 1.907 55.972 54.000 0.109 0.000 1.054 296 D CB -1.243 39.574 40.800 0.028 0.000 0.550 296 D HN 0.217 nan 8.370 nan 0.000 0.595 297 Y N -0.285 120.024 120.300 0.015 0.000 2.228 297 Y HA -0.151 4.399 4.550 0.000 0.000 0.285 297 Y C 2.283 178.147 175.900 -0.060 0.000 1.178 297 Y CA 1.495 59.586 58.100 -0.014 0.000 1.202 297 Y CB -0.840 37.619 38.460 -0.001 0.000 0.974 297 Y HN 0.279 nan 8.280 nan 0.000 0.527 298 L N 0.023 121.314 121.223 0.114 0.000 2.081 298 L HA -0.295 4.045 4.340 0.000 0.000 0.212 298 L C 2.531 179.144 176.870 -0.429 0.000 1.080 298 L CA 2.161 56.975 54.840 -0.043 0.000 0.754 298 L CB -0.875 41.233 42.059 0.081 0.000 0.893 298 L HN 0.351 nan 8.230 nan 0.000 0.433 299 Q N 1.559 121.099 119.800 -0.433 0.000 2.224 299 Q HA -0.203 4.138 4.340 0.000 0.000 0.203 299 Q C 1.937 177.716 176.000 -0.368 0.000 0.970 299 Q CA 1.435 56.812 55.803 -0.709 0.000 0.865 299 Q CB -0.194 28.500 28.738 -0.074 0.000 0.922 299 Q HN 0.634 nan 8.270 nan 0.000 0.445 300 R N -0.557 119.831 120.500 -0.187 0.000 2.362 300 R HA 0.417 4.758 4.340 0.000 0.000 0.227 300 R C 0.801 177.002 176.300 -0.165 0.000 0.905 300 R CA 0.539 56.561 56.100 -0.130 0.000 1.067 300 R CB 0.541 30.802 30.300 -0.065 0.000 1.078 300 R HN 0.163 nan 8.270 nan 0.000 0.516 301 A N 0.588 123.297 122.820 -0.184 0.000 2.609 301 A HA 0.503 4.823 4.320 0.000 0.000 0.286 301 A C 0.761 178.282 177.584 -0.104 0.000 1.138 301 A CA -0.116 51.826 52.037 -0.159 0.000 0.960 301 A CB 0.627 19.537 19.000 -0.149 0.000 1.208 301 A HN 0.297 nan 8.150 nan 0.000 0.541 302 A N 0.446 123.171 122.820 -0.157 0.000 3.074 302 A HA 0.344 4.664 4.320 0.000 0.000 0.251 302 A C 1.402 178.925 177.584 -0.102 0.000 1.695 302 A CA -0.080 51.886 52.037 -0.117 0.000 1.343 302 A CB -0.684 18.127 19.000 -0.315 0.000 1.078 302 A HN 0.334 nan 8.150 nan 0.000 0.644 303 R N 0.699 121.207 120.500 0.013 0.000 2.193 303 R HA -0.171 4.169 4.340 0.000 0.000 0.229 303 R C 1.606 178.026 176.300 0.200 0.000 1.110 303 R CA 2.157 58.293 56.100 0.060 0.000 0.988 303 R CB -0.852 29.447 30.300 -0.003 0.000 0.871 303 R HN 0.915 nan 8.270 nan 0.000 0.458 304 H N -2.648 116.590 119.070 0.280 0.000 2.521 304 H HA 0.007 4.563 4.556 0.000 0.000 0.286 304 H C 0.485 176.026 175.328 0.356 0.000 1.034 304 H CA 1.243 57.488 56.048 0.329 0.000 1.278 304 H CB 0.029 29.967 29.762 0.293 0.000 1.386 304 H HN 0.224 nan 8.280 nan 0.000 0.567 305 I N 0.692 121.141 120.570 -0.200 0.000 2.860 305 I HA 0.502 4.672 4.170 0.000 0.000 0.331 305 I C -0.171 175.903 176.117 -0.072 0.000 1.447 305 I CA -0.794 60.470 61.300 -0.060 0.000 0.847 305 I CB -0.217 37.714 38.000 -0.116 0.000 1.938 305 I HN 0.437 nan 8.210 nan 0.000 0.564 306 A N 0.982 123.770 122.820 -0.053 0.000 2.313 306 A HA 0.671 4.991 4.320 0.000 0.000 0.261 306 A C 0.313 177.837 177.584 -0.099 0.000 1.090 306 A CA -0.050 51.946 52.037 -0.068 0.000 0.807 306 A CB 0.386 19.362 19.000 -0.039 0.000 1.055 306 A HN 0.526 nan 8.150 nan 0.000 0.492 307 S N -0.188 115.452 115.700 -0.100 0.000 2.499 307 S HA 0.153 4.624 4.470 0.000 0.000 0.275 307 S C 1.094 175.640 174.600 -0.090 0.000 1.257 307 S CA -0.274 57.860 58.200 -0.110 0.000 1.050 307 S CB 0.603 63.725 63.200 -0.129 0.000 0.937 307 S HN 0.744 nan 8.310 nan 0.000 0.490 308 K N 3.275 123.620 120.400 -0.090 0.000 2.103 308 K HA -0.108 4.212 4.320 0.000 0.000 0.207 308 K C 1.656 178.249 176.600 -0.011 0.000 1.048 308 K CA 1.988 58.241 56.287 -0.056 0.000 0.930 308 K CB -0.478 31.988 32.500 -0.057 0.000 0.716 308 K HN 0.743 nan 8.250 nan 0.000 0.444 309 T N 0.863 115.410 114.554 -0.011 0.000 2.708 309 T HA -0.161 4.189 4.350 0.000 0.000 0.266 309 T C 1.364 176.028 174.700 -0.060 0.000 1.037 309 T CA 1.686 63.799 62.100 0.021 0.000 1.146 309 T CB -0.421 68.456 68.868 0.016 0.000 0.865 309 T HN 0.401 nan 8.240 nan 0.000 0.435 310 D N 0.861 121.205 120.400 -0.093 0.000 2.117 310 D HA -0.093 4.547 4.640 0.000 0.000 0.197 310 D C 2.089 178.348 176.300 -0.068 0.000 0.987 310 D CA 0.744 54.679 54.000 -0.108 0.000 0.829 310 D CB -0.373 40.363 40.800 -0.107 0.000 0.961 310 D HN 0.178 nan 8.370 nan 0.000 0.460 311 V N 0.621 120.514 119.914 -0.034 0.000 2.295 311 V HA -0.225 3.895 4.120 0.000 0.000 0.246 311 V C 2.356 178.478 176.094 0.045 0.000 1.049 311 V CA 2.067 64.368 62.300 0.002 0.000 1.024 311 V CB -0.582 31.244 31.823 0.004 0.000 0.648 311 V HN 0.275 nan 8.190 nan 0.000 0.447 312 E N -0.199 120.038 120.200 0.062 0.000 2.077 312 E HA -0.276 4.074 4.350 0.000 0.000 0.193 312 E C 2.327 179.036 176.600 0.181 0.000 0.989 312 E CA 1.466 57.960 56.400 0.156 0.000 0.800 312 E CB -0.187 29.658 29.700 0.242 0.000 0.746 312 E HN 0.687 nan 8.360 nan 0.000 0.452 313 Q N 0.297 120.069 119.800 -0.047 0.000 2.119 313 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 313 Q C 2.275 178.231 176.000 -0.074 0.000 0.972 313 Q CA 1.139 56.784 55.803 -0.264 0.000 0.847 313 Q CB -0.154 28.224 28.738 -0.601 0.000 0.903 313 Q HN 0.232 nan 8.270 nan 0.000 0.433 314 A N 0.522 123.320 122.820 -0.036 0.000 1.883 314 A HA -0.247 4.074 4.320 0.000 0.000 0.217 314 A C 1.930 179.522 177.584 0.014 0.000 1.186 314 A CA 1.524 53.552 52.037 -0.015 0.000 0.624 314 A CB -0.934 18.062 19.000 -0.007 0.000 0.822 314 A HN 0.511 nan 8.150 nan 0.000 0.444 315 Y N 0.461 120.737 120.300 -0.041 0.000 2.181 315 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 315 Y C 2.662 178.540 175.900 -0.036 0.000 1.146 315 Y CA 1.333 59.406 58.100 -0.045 0.000 1.164 315 Y CB -0.447 37.999 38.460 -0.024 0.000 0.982 315 Y HN 0.311 nan 8.280 nan 0.000 0.515 316 A N 0.131 123.047 122.820 0.160 0.000 1.933 316 A HA -0.201 4.119 4.320 0.000 0.000 0.218 316 A C 2.140 179.694 177.584 -0.050 0.000 1.175 316 A CA 1.928 54.035 52.037 0.116 0.000 0.628 316 A CB -0.629 18.589 19.000 0.363 0.000 0.814 316 A HN 0.502 nan 8.150 nan 0.000 0.444 317 M N -0.666 118.898 119.600 -0.060 0.000 2.175 317 M HA -0.067 4.413 4.480 0.000 0.000 0.264 317 M C 2.299 178.488 176.300 -0.186 0.000 1.063 317 M CA 1.423 56.667 55.300 -0.093 0.000 1.119 317 M CB -1.795 30.774 32.600 -0.052 0.000 1.377 317 M HN 0.470 nan 8.290 nan 0.000 0.415 318 G N -0.466 108.179 108.800 -0.258 0.000 2.402 318 G HA2 -0.245 3.716 3.960 0.000 0.000 0.216 318 G HA3 -0.245 3.716 3.960 0.000 0.000 0.216 318 G C 1.469 176.098 174.900 -0.452 0.000 1.162 318 G CA 0.705 45.592 45.100 -0.356 0.000 0.777 318 G HN 0.547 nan 8.290 nan 0.000 0.539 319 Q N 0.170 119.673 119.800 -0.495 0.000 2.084 319 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 319 Q C 2.776 178.556 176.000 -0.367 0.000 0.978 319 Q CA 1.567 57.107 55.803 -0.440 0.000 0.844 319 Q CB -0.312 28.195 28.738 -0.385 0.000 0.898 319 Q HN 0.388 nan 8.270 nan 0.000 0.426 320 A N 0.790 123.385 122.820 -0.374 0.000 1.933 320 A HA -0.103 4.217 4.320 0.000 0.000 0.218 320 A C 2.299 179.433 177.584 -0.750 0.000 1.175 320 A CA 1.598 53.279 52.037 -0.593 0.000 0.628 320 A CB -0.973 17.683 19.000 -0.573 0.000 0.814 320 A HN 0.569 nan 8.150 nan 0.000 0.444 321 A N -0.457 122.119 122.820 -0.406 0.000 1.883 321 A HA -0.080 4.240 4.320 0.000 0.000 0.217 321 A C 2.248 179.856 177.584 0.039 0.000 1.186 321 A CA 2.004 53.988 52.037 -0.088 0.000 0.624 321 A CB -1.050 17.962 19.000 0.020 0.000 0.822 321 A HN 0.420 nan 8.150 nan 0.000 0.444 322 V N 0.162 119.929 119.914 -0.245 0.000 2.343 322 V HA -0.278 3.842 4.120 0.000 0.000 0.247 322 V C 2.412 178.483 176.094 -0.038 0.000 1.051 322 V CA 2.327 64.506 62.300 -0.203 0.000 1.036 322 V CB -0.908 30.665 31.823 -0.417 0.000 0.654 322 V HN 0.663 nan 8.190 nan 0.000 0.451 323 E N -0.406 119.724 120.200 -0.116 0.000 2.110 323 E HA -0.200 4.150 4.350 0.000 0.000 0.193 323 E C 2.168 178.901 176.600 0.223 0.000 0.988 323 E CA 1.332 57.725 56.400 -0.011 0.000 0.804 323 E CB -0.212 29.440 29.700 -0.081 0.000 0.745 323 E HN 0.532 nan 8.360 nan 0.000 0.458 324 F N 0.982 121.027 119.950 0.158 0.000 2.134 324 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 324 F C 2.465 178.424 175.800 0.265 0.000 1.097 324 F CA 0.791 58.958 58.000 0.279 0.000 1.264 324 F CB -1.249 37.899 39.000 0.247 0.000 1.001 324 F HN -0.008 nan 8.300 nan 0.000 0.479 325 A N 0.011 123.092 122.820 0.435 0.000 1.877 325 A HA -0.125 4.195 4.320 0.000 0.000 0.216 325 A C 2.362 180.085 177.584 0.231 0.000 1.186 325 A CA 1.910 54.149 52.037 0.336 0.000 0.620 325 A CB -1.229 17.985 19.000 0.357 0.000 0.822 325 A HN 0.159 nan 8.150 nan 0.000 0.443 326 V N -0.166 119.823 119.914 0.124 0.000 3.078 326 V HA -0.204 3.916 4.120 0.000 0.000 0.265 326 V C 2.139 178.278 176.094 0.075 0.000 1.122 326 V CA 1.889 64.231 62.300 0.070 0.000 1.141 326 V CB -0.796 31.026 31.823 -0.001 0.000 0.735 326 V HN 0.637 nan 8.190 nan 0.000 0.498 327 Q N -0.374 119.477 119.800 0.085 0.000 2.360 327 Q HA 0.282 4.622 4.340 0.000 0.000 0.202 327 Q C 1.625 177.482 176.000 -0.238 0.000 0.915 327 Q CA 0.581 56.378 55.803 -0.011 0.000 0.943 327 Q CB 0.602 29.412 28.738 0.119 0.000 1.064 327 Q HN 0.680 nan 8.270 nan 0.000 0.511 328 G N 0.403 109.122 108.800 -0.136 0.000 2.141 328 G HA2 -0.220 3.741 3.960 0.000 0.000 0.242 328 G HA3 -0.220 3.741 3.960 0.000 0.000 0.242 328 G C -0.131 174.623 174.900 -0.244 0.000 0.982 328 G CA -0.253 44.747 45.100 -0.166 0.000 0.662 328 G HN 0.359 nan 8.290 nan 0.000 0.527 329 H N -0.060 119.073 119.070 0.105 0.000 2.546 329 H HA 0.649 5.205 4.556 0.000 0.000 0.365 329 H C 0.409 175.790 175.328 0.089 0.000 1.220 329 H CA 0.430 56.518 56.048 0.068 0.000 1.386 329 H CB 1.573 31.351 29.762 0.027 0.000 1.510 329 H HN 0.414 nan 8.280 nan 0.000 0.591 330 N N -1.205 117.618 118.700 0.205 0.000 2.504 330 N HA 0.090 4.830 4.740 0.000 0.000 0.268 330 N C -0.850 174.731 175.510 0.118 0.000 1.184 330 N CA 0.088 53.221 53.050 0.138 0.000 0.875 330 N CB 1.407 39.940 38.487 0.075 0.000 1.630 330 N HN 0.548 nan 8.380 nan 0.000 0.486 331 S N 0.103 115.877 115.700 0.123 0.000 3.706 331 S HA -0.123 4.347 4.470 0.000 0.000 0.363 331 S C -0.432 174.232 174.600 0.107 0.000 0.999 331 S CA 0.865 59.131 58.200 0.110 0.000 1.143 331 S CB -1.873 61.366 63.200 0.065 0.000 0.902 331 S HN 1.278 nan 8.310 nan 0.000 0.476 332 V N -0.907 119.096 119.914 0.149 0.000 3.141 332 V HA 0.924 5.044 4.120 0.000 0.000 0.312 332 V C -0.246 175.990 176.094 0.235 0.000 1.157 332 V CA -0.912 61.463 62.300 0.125 0.000 1.041 332 V CB 2.195 34.028 31.823 0.017 0.000 1.071 332 V HN 0.538 nan 8.190 nan 0.000 0.441 333 M N 3.174 122.912 119.600 0.231 0.000 2.267 333 M HA 0.604 5.084 4.480 0.000 0.000 0.289 333 M C -3.054 173.444 176.300 0.330 0.000 1.043 333 M CA -1.855 53.631 55.300 0.309 0.000 0.928 333 M CB 2.898 35.673 32.600 0.293 0.000 1.613 333 M HN 0.653 nan 8.290 nan 0.000 0.450 334 P HA 0.254 nan 4.420 nan 0.000 0.272 334 P C -1.051 176.390 177.300 0.234 0.000 1.230 334 P CA 0.075 63.422 63.100 0.410 0.000 0.788 334 P CB 0.904 32.693 31.700 0.148 0.000 0.949 335 T N -1.436 113.249 114.554 0.218 0.000 2.865 335 T HA 0.649 4.999 4.350 0.000 0.000 0.294 335 T C -0.199 174.593 174.700 0.153 0.000 1.119 335 T CA -0.875 61.316 62.100 0.151 0.000 1.007 335 T CB 0.888 69.836 68.868 0.133 0.000 1.225 335 T HN 0.198 nan 8.240 nan 0.000 0.515 336 I N 1.524 122.162 120.570 0.113 0.000 2.312 336 I HA 0.346 4.516 4.170 0.000 0.000 0.290 336 I C 0.034 176.251 176.117 0.167 0.000 1.008 336 I CA -0.592 60.788 61.300 0.133 0.000 1.226 336 I CB 1.262 39.247 38.000 -0.024 0.000 1.371 336 I HN 0.643 nan 8.210 nan 0.000 0.468 337 E N 6.375 126.708 120.200 0.223 0.000 2.133 337 E HA 0.311 4.661 4.350 0.000 0.000 0.274 337 E C -0.473 176.248 176.600 0.202 0.000 0.930 337 E CA -0.854 55.653 56.400 0.180 0.000 0.770 337 E CB 1.977 31.762 29.700 0.141 0.000 1.104 337 E HN 0.396 nan 8.360 nan 0.000 0.403 338 R N 4.496 125.115 120.500 0.198 0.000 2.288 338 R HA 0.085 4.425 4.340 0.000 0.000 0.330 338 R C 0.641 177.020 176.300 0.131 0.000 1.069 338 R CA -0.184 56.038 56.100 0.203 0.000 0.941 338 R CB 0.268 30.745 30.300 0.295 0.000 0.998 338 R HN 0.565 nan 8.270 nan 0.000 0.452 339 I N 1.293 121.904 120.570 0.069 0.000 2.703 339 I HA 0.017 4.187 4.170 0.000 0.000 0.259 339 I C 0.908 177.053 176.117 0.047 0.000 1.151 339 I CA 0.926 62.251 61.300 0.041 0.000 1.470 339 I CB -0.467 37.527 38.000 -0.009 0.000 1.112 339 I HN 0.549 nan 8.210 nan 0.000 0.437 340 S N -0.973 114.758 115.700 0.051 0.000 2.611 340 S HA 0.807 5.277 4.470 0.000 0.000 0.268 340 S C -1.490 173.193 174.600 0.139 0.000 1.156 340 S CA 0.091 58.337 58.200 0.077 0.000 0.817 340 S CB 1.656 64.880 63.200 0.040 0.000 1.122 340 S HN 0.266 nan 8.310 nan 0.000 0.466 344 Y N 2.103 122.443 120.300 0.067 0.000 2.632 344 Y HA 0.330 4.881 4.550 0.000 0.000 0.329 344 Y C -0.037 175.939 175.900 0.127 0.000 1.174 344 Y CA 0.993 59.154 58.100 0.101 0.000 1.469 344 Y CB 0.458 38.980 38.460 0.104 0.000 1.242 344 Y HN 0.217 nan 8.280 nan 0.000 0.540 345 Q N 7.057 126.643 119.800 -0.356 0.000 2.315 345 Q HA 0.404 4.744 4.340 0.000 0.000 0.273 345 Q C -1.415 174.371 176.000 -0.358 0.000 1.053 345 Q CA -0.781 54.808 55.803 -0.357 0.000 0.817 345 Q CB 2.398 31.032 28.738 -0.172 0.000 1.326 345 Q HN 0.806 nan 8.270 nan 0.000 0.423 346 W N 1.295 122.336 121.300 -0.431 0.000 3.062 346 W HA 0.753 5.413 4.660 0.000 0.000 0.336 346 W C -1.481 174.963 176.519 -0.125 0.000 1.224 346 W CA -0.909 56.276 57.345 -0.266 0.000 1.159 346 W CB 1.029 30.326 29.460 -0.272 0.000 1.454 346 W HN 0.681 nan 8.180 nan 0.000 0.569 347 K N -0.274 120.217 120.400 0.151 0.000 2.495 347 K HA 0.698 5.018 4.320 0.000 0.000 0.268 347 K C -1.636 175.117 176.600 0.255 0.000 1.008 347 K CA -0.961 55.345 56.287 0.031 0.000 0.882 347 K CB 1.962 34.452 32.500 -0.017 0.000 1.443 347 K HN 0.202 nan 8.250 nan 0.000 0.447 348 V N 1.254 121.279 119.914 0.184 0.000 2.498 348 V HA 0.475 4.595 4.120 0.000 0.000 0.279 348 V C 0.509 176.734 176.094 0.218 0.000 1.048 348 V CA 0.177 62.614 62.300 0.228 0.000 0.967 348 V CB 0.806 32.727 31.823 0.164 0.000 0.988 348 V HN 0.894 nan 8.190 nan 0.000 0.473 349 G N 3.681 112.622 108.800 0.235 0.000 2.932 349 G HA2 0.773 4.734 3.960 0.000 0.000 0.283 349 G HA3 0.773 4.734 3.960 0.000 0.000 0.283 349 G C -1.091 173.963 174.900 0.258 0.000 1.336 349 G CA -0.806 44.411 45.100 0.196 0.000 1.056 349 G HN 0.628 nan 8.290 nan 0.000 0.522 350 M N 0.261 119.913 119.600 0.087 0.000 2.271 350 M HA 0.664 5.144 4.480 0.000 0.000 0.285 350 M C -0.937 175.337 176.300 -0.043 0.000 1.059 350 M CA -0.662 54.627 55.300 -0.018 0.000 0.940 350 M CB 1.966 34.251 32.600 -0.526 0.000 1.636 350 M HN 0.759 nan 8.290 nan 0.000 0.460 351 A N 3.771 126.603 122.820 0.021 0.000 2.330 351 A HA 0.689 5.010 4.320 0.000 0.000 0.329 351 A C -1.088 176.500 177.584 0.006 0.000 1.135 351 A CA -0.655 51.392 52.037 0.017 0.000 0.817 351 A CB 1.308 20.341 19.000 0.054 0.000 1.269 351 A HN 0.837 nan 8.150 nan 0.000 0.469 352 Q N 0.860 120.660 119.800 -0.001 0.000 2.288 352 Q HA 0.276 4.616 4.340 0.000 0.000 0.258 352 Q C 0.587 176.600 176.000 0.022 0.000 0.957 352 Q CA -0.281 55.524 55.803 0.003 0.000 0.919 352 Q CB 1.340 30.074 28.738 -0.006 0.000 1.185 352 Q HN 0.723 nan 8.270 nan 0.000 0.408 353 L N 1.652 122.898 121.223 0.038 0.000 2.187 353 L HA -0.234 4.106 4.340 0.000 0.000 0.213 353 L C 2.209 179.085 176.870 0.011 0.000 1.100 353 L CA 1.521 56.382 54.840 0.035 0.000 0.765 353 L CB -0.270 41.825 42.059 0.060 0.000 0.904 353 L HN 0.766 nan 8.230 nan 0.000 0.437 354 S N -1.183 114.523 115.700 0.011 0.000 2.402 354 S HA -0.232 4.238 4.470 0.000 0.000 0.229 354 S C 1.601 176.201 174.600 -0.001 0.000 1.021 354 S CA 0.680 58.882 58.200 0.003 0.000 0.974 354 S CB -0.282 62.919 63.200 0.001 0.000 0.800 354 S HN 0.523 nan 8.310 nan 0.000 0.484 355 Q N 0.251 120.051 119.800 0.001 0.000 2.322 355 Q HA 0.282 4.622 4.340 0.000 0.000 0.203 355 Q C 0.944 176.944 176.000 0.001 0.000 0.923 355 Q CA 0.100 55.903 55.803 -0.000 0.000 0.949 355 Q CB 0.289 29.027 28.738 0.000 0.000 1.039 355 Q HN 0.504 nan 8.270 nan 0.000 0.496 356 V N -0.702 119.210 119.914 -0.002 0.000 3.058 356 V HA 0.176 4.296 4.120 0.000 0.000 0.233 356 V C 0.719 176.799 176.094 -0.023 0.000 1.255 356 V CA 0.306 62.601 62.300 -0.008 0.000 1.267 356 V CB 0.146 31.963 31.823 -0.009 0.000 1.049 356 V HN 0.238 nan 8.190 nan 0.000 0.486 357 A N 2.228 125.031 122.820 -0.029 0.000 2.598 357 A HA -0.022 4.298 4.320 0.000 0.000 0.239 357 A C 0.991 178.568 177.584 -0.012 0.000 1.032 357 A CA 0.915 52.937 52.037 -0.026 0.000 0.760 357 A CB -0.736 18.257 19.000 -0.012 0.000 0.946 357 A HN 0.724 nan 8.150 nan 0.000 0.512 358 N N 0.614 119.311 118.700 -0.006 0.000 2.684 358 N HA -0.160 4.580 4.740 0.000 0.000 0.284 358 N C -0.970 174.537 175.510 -0.004 0.000 1.067 358 N CA 1.242 54.293 53.050 0.001 0.000 0.791 358 N CB -0.541 37.948 38.487 0.002 0.000 0.934 358 N HN 0.614 nan 8.380 nan 0.000 0.566 359 V N 2.253 122.167 119.914 -0.001 0.000 2.655 359 V HA 0.303 4.423 4.120 0.000 0.000 0.301 359 V C -0.306 175.793 176.094 0.008 0.000 1.082 359 V CA -0.829 61.470 62.300 -0.002 0.000 0.899 359 V CB 1.999 33.820 31.823 -0.004 0.000 1.014 359 V HN 0.272 nan 8.190 nan 0.000 0.429 360 E N 2.973 123.179 120.200 0.009 0.000 2.179 360 E HA 0.436 4.786 4.350 0.000 0.000 0.275 360 E C -0.709 175.916 176.600 0.043 0.000 0.945 360 E CA -0.825 55.595 56.400 0.032 0.000 0.792 360 E CB 2.598 32.318 29.700 0.034 0.000 1.125 360 E HN 0.482 nan 8.360 nan 0.000 0.397 361 K N 4.925 125.372 120.400 0.078 0.000 2.300 361 K HA 0.255 4.575 4.320 0.000 0.000 0.264 361 K C -0.450 176.325 176.600 0.292 0.000 1.083 361 K CA -0.150 56.207 56.287 0.117 0.000 0.958 361 K CB 0.374 32.902 32.500 0.047 0.000 1.318 361 K HN 0.489 nan 8.250 nan 0.000 0.448 362 M N 2.580 122.266 119.600 0.143 0.000 2.245 362 M HA 0.270 4.750 4.480 0.000 0.000 0.292 362 M C 0.291 176.466 176.300 -0.209 0.000 1.176 362 M CA -1.011 54.303 55.300 0.023 0.000 1.035 362 M CB 0.760 33.319 32.600 -0.070 0.000 1.440 362 M HN 0.485 nan 8.290 nan 0.000 0.494 363 M N 2.032 121.237 119.600 -0.659 0.000 2.246 363 M HA 0.187 4.667 4.480 0.000 0.000 0.350 363 M C -2.271 173.647 176.300 -0.635 0.000 1.406 363 M CA -1.175 53.496 55.300 -1.048 0.000 1.089 363 M CB 0.212 32.219 32.600 -0.989 0.000 1.782 363 M HN 0.130 nan 8.290 nan 0.000 0.457 364 P HA 0.060 nan 4.420 nan 0.000 0.269 364 P C -0.259 176.827 177.300 -0.358 0.000 1.209 364 P CA 0.004 62.772 63.100 -0.552 0.000 0.776 364 P CB 0.528 31.686 31.700 -0.903 0.000 0.876 365 E N 1.843 121.906 120.200 -0.228 0.000 2.118 365 E HA -0.217 4.133 4.350 0.000 0.000 0.195 365 E C 1.213 177.767 176.600 -0.077 0.000 0.992 365 E CA 1.195 57.504 56.400 -0.152 0.000 0.804 365 E CB -0.319 29.315 29.700 -0.110 0.000 0.741 365 E HN 0.542 nan 8.360 nan 0.000 0.458 366 N N 0.273 118.962 118.700 -0.018 0.000 2.501 366 N HA -0.106 4.634 4.740 0.000 0.000 0.195 366 N C 0.667 176.334 175.510 0.261 0.000 1.213 366 N CA 0.522 53.627 53.050 0.091 0.000 0.864 366 N CB -0.063 38.486 38.487 0.103 0.000 0.999 366 N HN 0.074 nan 8.380 nan 0.000 0.454 367 F N 0.627 120.493 119.950 -0.139 0.000 2.717 367 F HA 0.451 4.978 4.527 0.000 0.000 0.295 367 F C 0.863 176.556 175.800 -0.177 0.000 1.117 367 F CA -0.901 57.016 58.000 -0.139 0.000 1.361 367 F CB 0.328 39.197 39.000 -0.217 0.000 1.112 367 F HN -0.081 nan 8.300 nan 0.000 0.594 368 I N 0.604 121.141 120.570 -0.056 0.000 2.392 368 I HA 0.185 4.355 4.170 0.000 0.000 0.295 368 I C 0.642 176.741 176.117 -0.029 0.000 0.985 368 I CA -0.826 60.386 61.300 -0.147 0.000 1.221 368 I CB 1.431 39.228 38.000 -0.339 0.000 1.366 368 I HN -0.051 nan 8.210 nan 0.000 0.467 369 T N 1.268 115.845 114.554 0.039 0.000 2.795 369 T HA -0.002 4.348 4.350 0.000 0.000 0.314 369 T C 1.327 176.040 174.700 0.021 0.000 1.069 369 T CA -0.480 61.652 62.100 0.054 0.000 1.071 369 T CB 0.814 69.746 68.868 0.108 0.000 0.988 369 T HN 0.725 nan 8.240 nan 0.000 0.543 370 E N 1.905 122.120 120.200 0.026 0.000 2.070 370 E HA -0.260 4.090 4.350 0.000 0.000 0.197 370 E C 1.305 177.900 176.600 -0.009 0.000 1.004 370 E CA 2.161 58.566 56.400 0.007 0.000 0.805 370 E CB -1.126 28.587 29.700 0.021 0.000 0.744 370 E HN 0.920 nan 8.360 nan 0.000 0.451 371 D N -0.047 120.368 120.400 0.025 0.000 2.348 371 D HA 0.060 4.700 4.640 0.000 0.000 0.216 371 D C 1.401 177.567 176.300 -0.224 0.000 0.970 371 D CA 1.162 55.169 54.000 0.011 0.000 0.889 371 D CB -0.379 40.538 40.800 0.195 0.000 0.912 371 D HN 0.448 nan 8.370 nan 0.000 0.524 372 G N -0.662 108.045 108.800 -0.156 0.000 2.143 372 G HA2 -0.308 3.652 3.960 0.000 0.000 0.248 372 G HA3 -0.308 3.652 3.960 0.000 0.000 0.248 372 G C 0.315 175.081 174.900 -0.223 0.000 0.991 372 G CA 0.380 45.341 45.100 -0.231 0.000 0.689 372 G HN 0.352 nan 8.290 nan 0.000 0.522 373 F N 0.662 120.751 119.950 0.232 0.000 2.688 373 F HA 0.536 5.063 4.527 0.000 0.000 0.310 373 F C 1.435 177.369 175.800 0.222 0.000 1.098 373 F CA -0.095 58.036 58.000 0.218 0.000 1.228 373 F CB 0.969 40.071 39.000 0.170 0.000 1.042 373 F HN 0.435 nan 8.300 nan 0.000 0.557 374 G N 0.244 109.303 108.800 0.432 0.000 2.788 374 G HA2 0.633 4.593 3.960 0.000 0.000 0.293 374 G HA3 0.633 4.593 3.960 0.000 0.000 0.293 374 G C -1.432 173.682 174.900 0.358 0.000 1.392 374 G CA -0.793 44.520 45.100 0.355 0.000 0.810 374 G HN 0.063 nan 8.290 nan 0.000 0.508 375 I N -1.058 119.667 120.570 0.258 0.000 2.525 375 I HA 0.736 4.906 4.170 0.000 0.000 0.301 375 I C 0.547 176.708 176.117 0.074 0.000 0.992 375 I CA -0.786 60.611 61.300 0.162 0.000 1.162 375 I CB 2.107 40.210 38.000 0.171 0.000 1.332 375 I HN 0.596 nan 8.210 nan 0.000 0.458 376 T N -0.239 114.320 114.554 0.009 0.000 2.847 376 T HA 0.211 4.561 4.350 0.000 0.000 0.279 376 T C 0.668 175.340 174.700 -0.047 0.000 0.984 376 T CA -0.403 61.694 62.100 -0.006 0.000 0.988 376 T CB 1.130 69.998 68.868 -0.001 0.000 1.040 376 T HN 0.645 nan 8.240 nan 0.000 0.528 377 D N 0.075 120.462 120.400 -0.021 0.000 2.178 377 D HA -0.064 4.576 4.640 0.000 0.000 0.201 377 D C 2.096 178.354 176.300 -0.069 0.000 0.980 377 D CA 0.858 54.843 54.000 -0.023 0.000 0.842 377 D CB -0.150 40.654 40.800 0.006 0.000 0.948 377 D HN 0.451 nan 8.370 nan 0.000 0.472 378 L N 0.318 121.484 121.223 -0.095 0.000 2.046 378 L HA -0.193 4.148 4.340 0.000 0.000 0.208 378 L C 2.836 179.422 176.870 -0.473 0.000 1.077 378 L CA 0.855 55.609 54.840 -0.142 0.000 0.747 378 L CB -0.387 41.665 42.059 -0.013 0.000 0.896 378 L HN 0.191 nan 8.230 nan 0.000 0.432 379 C N 0.358 119.200 119.300 -0.764 0.000 2.429 379 C HA -0.148 4.312 4.460 0.000 0.000 0.277 379 C C 3.010 177.830 174.990 -0.283 0.000 1.262 379 C CA 0.802 59.206 59.018 -1.024 0.000 1.733 379 C CB -0.785 26.598 27.740 -0.596 0.000 2.010 379 C HN 0.406 nan 8.230 nan 0.000 0.483 380 R N 0.434 120.852 120.500 -0.137 0.000 2.081 380 R HA -0.122 4.218 4.340 0.000 0.000 0.235 380 R C 2.126 178.414 176.300 -0.021 0.000 1.131 380 R CA 1.861 57.943 56.100 -0.031 0.000 0.960 380 R CB -0.391 29.903 30.300 -0.010 0.000 0.856 380 R HN 0.681 nan 8.270 nan 0.000 0.436 381 E N -0.504 119.682 120.200 -0.024 0.000 2.204 381 E HA -0.217 4.133 4.350 0.000 0.000 0.194 381 E C 1.497 178.129 176.600 0.053 0.000 0.989 381 E CA 1.044 57.455 56.400 0.018 0.000 0.824 381 E CB -0.068 29.657 29.700 0.042 0.000 0.756 381 E HN 0.369 nan 8.360 nan 0.000 0.477 382 Y N 1.043 121.318 120.300 -0.042 0.000 2.176 382 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 382 Y C 1.817 177.744 175.900 0.046 0.000 1.122 382 Y CA 1.202 59.337 58.100 0.058 0.000 1.128 382 Y CB -0.223 38.353 38.460 0.193 0.000 1.005 382 Y HN -0.106 nan 8.280 nan 0.000 0.509 383 L N 0.162 121.348 121.223 -0.062 0.000 2.027 383 L HA -0.167 4.173 4.340 0.000 0.000 0.206 383 L C 2.842 179.609 176.870 -0.172 0.000 1.074 383 L CA 1.106 55.890 54.840 -0.093 0.000 0.745 383 L CB -1.231 40.932 42.059 0.174 0.000 0.898 383 L HN 0.352 nan 8.230 nan 0.000 0.433 384 A N 0.919 123.667 122.820 -0.120 0.000 1.881 384 A HA -0.214 4.106 4.320 0.000 0.000 0.219 384 A C 0.087 177.548 177.584 -0.204 0.000 1.215 384 A CA 2.422 54.385 52.037 -0.123 0.000 0.648 384 A CB -2.099 16.858 19.000 -0.072 0.000 0.832 384 A HN 0.304 nan 8.150 nan 0.000 0.455 385 P HA -0.100 nan 4.420 nan 0.000 0.219 385 P C 1.234 178.216 177.300 -0.531 0.000 1.146 385 P CA 0.779 63.587 63.100 -0.487 0.000 0.808 385 P CB -0.163 30.981 31.700 -0.927 0.000 0.779 386 L N -0.875 120.051 121.223 -0.494 0.000 2.275 386 L HA -0.060 4.280 4.340 0.000 0.000 0.215 386 L C 2.022 178.737 176.870 -0.259 0.000 1.119 386 L CA 1.187 55.801 54.840 -0.376 0.000 0.790 386 L CB -0.780 41.080 42.059 -0.332 0.000 0.919 386 L HN 0.086 nan 8.230 nan 0.000 0.443 387 I N -3.533 116.905 120.570 -0.220 0.000 3.976 387 I HA 0.209 4.379 4.170 0.000 0.000 0.337 387 I C 0.624 176.667 176.117 -0.123 0.000 1.359 387 I CA -0.420 60.779 61.300 -0.169 0.000 1.098 387 I CB 0.053 37.963 38.000 -0.150 0.000 1.027 387 I HN -0.082 nan 8.210 nan 0.000 0.394 388 E N 2.784 122.916 120.200 -0.114 0.000 2.376 388 E HA 0.480 4.830 4.350 0.000 0.000 0.266 388 E C 0.472 177.041 176.600 -0.050 0.000 1.009 388 E CA 1.199 57.559 56.400 -0.066 0.000 0.902 388 E CB 0.346 30.024 29.700 -0.037 0.000 0.972 388 E HN 0.607 nan 8.360 nan 0.000 0.439 389 G N 3.319 112.086 108.800 -0.055 0.000 2.721 389 G HA2 -0.095 3.865 3.960 0.000 0.000 0.686 389 G HA3 -0.095 3.865 3.960 0.000 0.000 0.686 389 G C -1.109 173.708 174.900 -0.139 0.000 1.236 389 G CA -0.539 44.518 45.100 -0.072 0.000 0.786 389 G HN 0.498 nan 8.290 nan 0.000 0.616 390 E N 0.489 120.562 120.200 -0.212 0.000 2.183 390 E HA 0.610 4.960 4.350 0.000 0.000 0.271 390 E C -0.513 175.816 176.600 -0.452 0.000 0.919 390 E CA -0.703 55.433 56.400 -0.441 0.000 0.781 390 E CB 2.121 31.415 29.700 -0.676 0.000 1.140 390 E HN 0.486 nan 8.360 nan 0.000 0.402 391 D N 3.165 123.294 120.400 -0.451 0.000 2.405 391 D HA 0.100 4.740 4.640 0.000 0.000 0.264 391 D C -1.136 175.081 176.300 -0.138 0.000 1.240 391 D CA -0.490 53.374 54.000 -0.226 0.000 0.893 391 D CB 0.040 40.784 40.800 -0.093 0.000 1.198 391 D HN 0.290 nan 8.370 nan 0.000 0.514 392 Y N 2.260 122.592 120.300 0.052 0.000 2.309 392 Y HA 0.332 4.882 4.550 0.000 0.000 0.327 392 Y C -1.308 174.624 175.900 0.052 0.000 1.172 392 Y CA -1.629 56.524 58.100 0.089 0.000 1.280 392 Y CB 0.150 38.664 38.460 0.090 0.000 1.234 392 Y HN 0.208 nan 8.280 nan 0.000 0.512 393 P HA 0.197 nan 4.420 nan 0.000 0.276 393 P C -2.693 174.531 177.300 -0.126 0.000 1.252 393 P CA -1.682 61.379 63.100 -0.064 0.000 0.802 393 P CB 0.773 32.525 31.700 0.087 0.000 1.035 394 P HA 0.189 nan 4.420 nan 0.000 0.274 394 P C -1.113 176.102 177.300 -0.142 0.000 1.231 394 P CA 0.183 63.164 63.100 -0.199 0.000 0.790 394 P CB 0.439 31.948 31.700 -0.319 0.000 0.951 395 Y N 0.304 120.497 120.300 -0.178 0.000 2.549 395 Y HA 0.580 5.130 4.550 0.000 0.000 0.339 395 Y C 0.796 176.622 175.900 -0.123 0.000 1.053 395 Y CA -0.382 57.620 58.100 -0.163 0.000 1.105 395 Y CB 2.324 40.694 38.460 -0.150 0.000 1.258 395 Y HN 0.295 nan 8.280 nan 0.000 0.478 396 K N 1.614 122.020 120.400 0.011 0.000 2.565 396 K HA 0.260 4.580 4.320 0.000 0.000 0.251 396 K C -1.533 175.063 176.600 -0.005 0.000 0.956 396 K CA -0.467 55.816 56.287 -0.007 0.000 0.809 396 K CB 1.050 33.527 32.500 -0.039 0.000 1.267 396 K HN 0.715 nan 8.250 nan 0.000 0.438 397 D N 3.312 123.715 120.400 0.004 0.000 2.708 397 D HA -0.196 4.444 4.640 0.000 0.000 0.236 397 D C 0.699 177.006 176.300 0.011 0.000 1.146 397 D CA 1.983 55.982 54.000 -0.001 0.000 0.662 397 D CB -1.192 39.600 40.800 -0.013 0.000 1.059 397 D HN 1.113 nan 8.370 nan 0.000 0.428 398 G N -1.542 107.286 108.800 0.047 0.000 2.234 398 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 398 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 398 G C 0.301 175.307 174.900 0.176 0.000 0.987 398 G CA 0.625 45.770 45.100 0.076 0.000 0.625 398 G HN 0.501 nan 8.290 nan 0.000 0.532 399 L N 0.398 121.666 121.223 0.076 0.000 2.323 399 L HA 0.549 4.889 4.340 0.000 0.000 0.265 399 L C -2.339 174.156 176.870 -0.625 0.000 1.012 399 L CA -2.698 52.059 54.840 -0.138 0.000 0.820 399 L CB 2.126 44.094 42.059 -0.153 0.000 1.334 399 L HN -0.201 nan 8.230 nan 0.000 0.427 400 P HA -0.031 nan 4.420 nan 0.000 0.265 400 P C -0.899 175.832 177.300 -0.949 0.000 1.193 400 P CA -0.010 62.163 63.100 -1.544 0.000 0.765 400 P CB 0.426 31.065 31.700 -1.768 0.000 0.823 401 D N 2.755 122.796 120.400 -0.598 0.000 2.845 401 D HA 0.070 4.710 4.640 0.000 0.000 0.235 401 D C -0.429 175.874 176.300 0.005 0.000 1.158 401 D CA -0.275 53.582 54.000 -0.239 0.000 0.990 401 D CB -0.906 39.822 40.800 -0.120 0.000 1.094 401 D HN 0.131 nan 8.370 nan 0.000 0.486 402 Y N 0.107 120.417 120.300 0.016 0.000 2.578 402 Y HA 0.131 4.681 4.550 0.000 0.000 0.339 402 Y C 0.934 176.842 175.900 0.014 0.000 1.231 402 Y CA -0.644 57.489 58.100 0.054 0.000 1.461 402 Y CB 0.291 38.748 38.460 -0.006 0.000 1.323 402 Y HN -0.078 nan 8.280 nan 0.000 0.590 403 V N 4.983 124.984 119.914 0.145 0.000 2.743 403 V HA 0.511 4.631 4.120 0.000 0.000 0.301 403 V C -0.363 175.711 176.094 -0.033 0.000 1.057 403 V CA -0.861 61.449 62.300 0.017 0.000 1.006 403 V CB 1.146 32.923 31.823 -0.076 0.000 1.024 403 V HN 0.644 nan 8.190 nan 0.000 0.473 404 R N 5.815 126.291 120.500 -0.039 0.000 2.422 404 R HA 0.453 4.793 4.340 0.000 0.000 0.307 404 R C -0.903 175.353 176.300 -0.072 0.000 1.004 404 R CA -0.494 55.570 56.100 -0.061 0.000 0.882 404 R CB 1.288 31.571 30.300 -0.027 0.000 1.164 404 R HN 0.704 nan 8.270 nan 0.000 0.489 405 L N 3.671 124.821 121.223 -0.121 0.000 2.483 405 L HA 0.060 4.400 4.340 0.000 0.000 0.276 405 L C 1.868 178.712 176.870 -0.044 0.000 1.213 405 L CA 0.180 54.959 54.840 -0.101 0.000 0.843 405 L CB 0.586 42.538 42.059 -0.177 0.000 1.107 405 L HN 0.499 nan 8.230 nan 0.000 0.487 406 K N 0.774 121.167 120.400 -0.011 0.000 2.217 406 K HA -0.045 4.275 4.320 0.000 0.000 0.202 406 K C 0.091 176.710 176.600 0.033 0.000 1.051 406 K CA 0.326 56.619 56.287 0.011 0.000 0.952 406 K CB -0.211 32.300 32.500 0.018 0.000 0.736 406 K HN 0.560 nan 8.250 nan 0.000 0.453 407 N N 1.242 119.975 118.700 0.056 0.000 2.650 407 N HA -0.134 4.606 4.740 0.000 0.000 0.272 407 N C -0.911 174.656 175.510 0.096 0.000 1.058 407 N CA 0.603 53.719 53.050 0.110 0.000 0.765 407 N CB -1.136 37.420 38.487 0.114 0.000 0.902 407 N HN 0.080 nan 8.380 nan 0.000 0.551 408 V N 0.466 120.434 119.914 0.090 0.000 2.599 408 V HA 0.252 4.372 4.120 0.000 0.000 0.300 408 V C 1.401 177.547 176.094 0.087 0.000 1.034 408 V CA -0.198 62.148 62.300 0.078 0.000 1.115 408 V CB 0.886 32.753 31.823 0.074 0.000 0.934 408 V HN 0.562 nan 8.190 nan 0.000 0.485 409 A N 5.374 128.235 122.820 0.068 0.000 2.386 409 A HA 0.546 4.866 4.320 0.000 0.000 0.248 409 A C -0.195 177.420 177.584 0.053 0.000 1.082 409 A CA -0.309 51.762 52.037 0.057 0.000 0.789 409 A CB 0.463 19.490 19.000 0.044 0.000 1.025 409 A HN 0.690 nan 8.150 nan 0.000 0.490 410 V N 3.888 123.813 119.914 0.018 0.000 2.370 410 V HA 0.285 4.405 4.120 0.000 0.000 0.279 410 V C -2.086 174.012 176.094 0.007 0.000 1.029 410 V CA -1.264 61.031 62.300 -0.007 0.000 0.870 410 V CB 1.013 32.719 31.823 -0.195 0.000 0.984 410 V HN 0.821 nan 8.190 nan 0.000 0.451 411 P HA 0.116 nan 4.420 nan 0.000 0.265 411 P C -0.240 177.105 177.300 0.075 0.000 1.193 411 P CA -0.046 63.087 63.100 0.055 0.000 0.765 411 P CB 0.365 32.102 31.700 0.061 0.000 0.823 412 K N 2.506 122.940 120.400 0.057 0.000 2.355 412 K HA 0.063 4.384 4.320 0.000 0.000 0.270 412 K C 0.840 177.471 176.600 0.051 0.000 1.003 412 K CA 0.298 56.624 56.287 0.065 0.000 0.957 412 K CB 0.540 33.063 32.500 0.038 0.000 0.939 412 K HN 0.360 nan 8.250 nan 0.000 0.482 413 K N 1.370 121.790 120.400 0.033 0.000 2.450 413 K HA 0.219 4.539 4.320 0.000 0.000 0.206 413 K C 0.003 176.576 176.600 -0.045 0.000 1.148 413 K CA 0.038 56.305 56.287 -0.032 0.000 1.014 413 K CB 0.522 32.943 32.500 -0.131 0.000 0.966 413 K HN 0.349 nan 8.250 nan 0.000 0.566 414 L N -0.118 121.087 121.223 -0.030 0.000 2.256 414 L HA 0.422 4.762 4.340 0.000 0.000 0.261 414 L C 0.018 176.881 176.870 -0.012 0.000 1.022 414 L CA -1.095 53.724 54.840 -0.036 0.000 0.828 414 L CB 1.853 43.875 42.059 -0.061 0.000 1.374 414 L HN -0.150 nan 8.230 nan 0.000 0.436 415 S N -0.400 115.295 115.700 -0.008 0.000 2.614 415 S HA 0.365 4.835 4.470 0.000 0.000 0.265 415 S C 0.279 174.896 174.600 0.029 0.000 1.303 415 S CA -0.350 57.855 58.200 0.009 0.000 1.000 415 S CB 1.242 64.448 63.200 0.010 0.000 0.935 415 S HN 0.734 nan 8.310 nan 0.000 0.551 416 G N -0.081 108.742 108.800 0.038 0.000 2.636 416 G HA2 0.425 4.385 3.960 0.000 0.000 0.246 416 G HA3 0.425 4.385 3.960 0.000 0.000 0.246 416 G C -1.131 173.850 174.900 0.134 0.000 1.216 416 G CA -0.052 45.086 45.100 0.063 0.000 0.854 416 G HN 0.432 nan 8.290 nan 0.000 0.572 417 F N -0.091 119.827 119.950 -0.054 0.000 2.569 417 F HA 0.572 5.100 4.527 0.000 0.000 0.312 417 F C 0.230 175.997 175.800 -0.056 0.000 1.109 417 F CA -0.630 57.333 58.000 -0.063 0.000 0.919 417 F CB 1.939 40.885 39.000 -0.090 0.000 1.211 417 F HN 0.563 nan 8.300 nan 0.000 0.446 418 T N 0.000 114.146 114.554 -0.680 0.000 3.816 418 T HA 0.000 4.350 4.350 0.000 0.000 0.228 418 T CA 0.000 61.805 62.100 -0.492 0.000 1.349 418 T CB 0.000 68.681 68.868 -0.312 0.000 0.612 418 T HN 0.000 nan 8.240 nan 0.000 0.658