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 2pnf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIKLQGKVS LVTGSTRGIG RAIAEKLASA GSTVIITGTS GERAKAVAEE DATA SEQUENCE IANKYGVKAH GVEMNLLSEE SINKAFEEIY NLVDGIDILV NNAGITRDKL DATA SEQUENCE FLRMSLLDWE EVLKVNLTGT FLVTQNSLRK MIKQRWGRIV NISSVVGFTG DATA SEQUENCE NVGQVNYSTT KAGLIGFTKS LAKELAPRNV LVNAVAPGFI ETDMTAVLSE DATA SEQUENCE EIKQKYKEQI PLGRFGSPEE VANVVLFLCS ELASYITGEV IHVNGGMF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 E N 4.272 124.490 120.200 0.030 0.000 2.320 2 E HA 0.805 5.155 4.350 -0.000 0.000 0.264 2 E C -1.224 175.398 176.600 0.036 0.000 0.923 2 E CA -1.069 55.350 56.400 0.031 0.000 0.796 2 E CB 2.439 32.152 29.700 0.022 0.000 1.262 2 E HN 0.659 nan 8.360 nan 0.000 0.428 3 I N 1.865 122.459 120.570 0.040 0.000 2.355 3 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 3 I C -0.519 175.613 176.117 0.025 0.000 0.999 3 I CA -0.718 60.608 61.300 0.044 0.000 1.163 3 I CB 1.220 39.259 38.000 0.064 0.000 1.316 3 I HN 0.531 nan 8.210 nan 0.000 0.454 4 K N 6.669 127.076 120.400 0.012 0.000 2.378 4 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 4 K C -0.888 175.698 176.600 -0.022 0.000 0.931 4 K CA -0.790 55.494 56.287 -0.005 0.000 0.794 4 K CB 2.256 34.750 32.500 -0.011 0.000 1.181 4 K HN 0.557 nan 8.250 nan 0.000 0.425 5 L N 1.719 122.925 121.223 -0.028 0.000 3.122 5 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 5 L C 0.088 176.924 176.870 -0.056 0.000 1.222 5 L CA -0.439 54.374 54.840 -0.044 0.000 1.028 5 L CB 0.650 42.700 42.059 -0.016 0.000 1.386 5 L HN 0.677 nan 8.230 nan 0.000 0.578 6 Q N 0.678 120.448 119.800 -0.050 0.000 2.315 6 Q HA 0.144 4.484 4.340 -0.000 0.000 0.289 6 Q C 1.242 177.203 176.000 -0.064 0.000 1.044 6 Q CA 1.245 57.020 55.803 -0.047 0.000 0.920 6 Q CB 0.688 29.405 28.738 -0.035 0.000 1.214 6 Q HN 0.471 nan 8.270 nan 0.000 0.392 7 G N 2.193 110.961 108.800 -0.053 0.000 2.234 7 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.235 7 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.235 7 G C 0.031 174.891 174.900 -0.066 0.000 0.997 7 G CA -0.268 44.796 45.100 -0.060 0.000 0.623 7 G HN 0.436 nan 8.290 nan 0.000 0.514 8 K N 0.277 120.634 120.400 -0.071 0.000 2.087 8 K HA 0.695 5.015 4.320 -0.000 0.000 0.255 8 K C -0.341 176.254 176.600 -0.009 0.000 0.988 8 K CA -0.550 55.705 56.287 -0.053 0.000 0.915 8 K CB 2.498 34.960 32.500 -0.063 0.000 1.043 8 K HN 0.125 nan 8.250 nan 0.000 0.457 9 V N 1.495 121.421 119.914 0.020 0.000 2.487 9 V HA 0.239 4.359 4.120 -0.000 0.000 0.298 9 V C -0.548 175.569 176.094 0.040 0.000 1.028 9 V CA -0.639 61.675 62.300 0.024 0.000 0.860 9 V CB 1.843 33.679 31.823 0.020 0.000 0.991 9 V HN 0.707 nan 8.190 nan 0.000 0.427 10 S N 5.143 120.858 115.700 0.025 0.000 2.473 10 S HA 0.709 5.179 4.470 -0.000 0.000 0.307 10 S C -0.795 173.811 174.600 0.011 0.000 1.094 10 S CA -0.455 57.763 58.200 0.030 0.000 1.070 10 S CB 1.659 64.873 63.200 0.022 0.000 1.019 10 S HN 0.593 nan 8.310 nan 0.000 0.480 11 L N 4.382 125.615 121.223 0.016 0.000 2.296 11 L HA 0.728 5.068 4.340 -0.000 0.000 0.286 11 L C -1.296 175.578 176.870 0.007 0.000 1.023 11 L CA -0.361 54.476 54.840 -0.005 0.000 0.812 11 L CB 1.206 43.264 42.059 -0.001 0.000 1.223 11 L HN 0.436 nan 8.230 nan 0.000 0.421 12 V N 3.948 123.858 119.914 -0.008 0.000 2.376 12 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 12 V C 0.239 176.329 176.094 -0.006 0.000 1.015 12 V CA -0.374 61.926 62.300 0.001 0.000 0.834 12 V CB 1.614 33.435 31.823 -0.002 0.000 1.001 12 V HN 0.904 nan 8.190 nan 0.000 0.428 13 T N 0.760 115.317 114.554 0.005 0.000 2.910 13 T HA 0.529 4.879 4.350 -0.000 0.000 0.293 13 T C 1.010 175.710 174.700 -0.000 0.000 1.015 13 T CA 0.342 62.441 62.100 -0.001 0.000 1.094 13 T CB 1.342 70.219 68.868 0.015 0.000 0.968 13 T HN 1.924 nan 8.240 nan 0.000 0.521 14 G N 1.769 110.565 108.800 -0.006 0.000 2.314 14 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.292 14 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.292 14 G C 0.366 175.265 174.900 -0.002 0.000 1.059 14 G CA 0.143 45.241 45.100 -0.003 0.000 0.982 14 G HN 1.642 nan 8.290 nan 0.000 0.505 15 S N -1.444 114.253 115.700 -0.006 0.000 2.588 15 S HA 0.319 4.789 4.470 -0.000 0.000 0.245 15 S C 1.626 176.226 174.600 -0.001 0.000 1.021 15 S CA 0.779 58.978 58.200 -0.002 0.000 1.006 15 S CB 0.520 63.717 63.200 -0.005 0.000 0.830 15 S HN 1.125 nan 8.310 nan 0.000 0.468 16 T N -0.117 114.436 114.554 -0.002 0.000 3.100 16 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 16 T C 0.545 175.247 174.700 0.002 0.000 1.118 16 T CA -0.273 61.827 62.100 -0.001 0.000 1.058 16 T CB -0.307 68.558 68.868 -0.004 0.000 0.953 16 T HN 0.771 nan 8.240 nan 0.000 0.515 17 R N -1.640 118.861 120.500 0.002 0.000 2.752 17 R HA 0.562 4.902 4.340 -0.000 0.000 0.277 17 R C 0.529 176.829 176.300 0.001 0.000 1.024 17 R CA -0.613 55.488 56.100 0.002 0.000 0.866 17 R CB -0.039 30.259 30.300 -0.003 0.000 1.278 17 R HN 0.260 nan 8.270 nan 0.000 0.473 18 G N 0.919 109.720 108.800 0.001 0.000 2.582 18 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.288 18 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.288 18 G C 0.775 175.680 174.900 0.007 0.000 1.247 18 G CA 0.490 45.589 45.100 -0.001 0.000 0.972 18 G HN 0.639 nan 8.290 nan 0.000 0.557 19 I N 1.644 122.218 120.570 0.007 0.000 2.226 19 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 19 I C 3.104 179.231 176.117 0.016 0.000 1.100 19 I CA 1.909 63.219 61.300 0.015 0.000 1.374 19 I CB -0.782 37.229 38.000 0.019 0.000 1.057 19 I HN 0.653 nan 8.210 nan 0.000 0.413 20 G N 0.554 109.362 108.800 0.012 0.000 2.440 20 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 20 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 20 G C 1.786 176.690 174.900 0.008 0.000 1.154 20 G CA 0.737 45.843 45.100 0.010 0.000 0.767 20 G HN 0.296 nan 8.290 nan 0.000 0.552 21 R N 0.491 120.997 120.500 0.010 0.000 2.092 21 R HA 0.093 4.433 4.340 -0.000 0.000 0.231 21 R C 2.835 179.146 176.300 0.019 0.000 1.119 21 R CA 1.354 57.463 56.100 0.015 0.000 0.970 21 R CB -0.352 29.959 30.300 0.019 0.000 0.864 21 R HN 0.276 nan 8.270 nan 0.000 0.440 22 A N 1.030 123.863 122.820 0.021 0.000 1.933 22 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 22 A C 2.110 179.699 177.584 0.008 0.000 1.175 22 A CA 1.313 53.365 52.037 0.025 0.000 0.628 22 A CB -0.448 18.569 19.000 0.029 0.000 0.814 22 A HN 0.358 nan 8.150 nan 0.000 0.444 23 I N -0.330 120.244 120.570 0.007 0.000 2.179 23 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 23 I C 2.975 179.077 176.117 -0.024 0.000 1.088 23 I CA 1.096 62.396 61.300 -0.001 0.000 1.357 23 I CB -0.333 37.673 38.000 0.009 0.000 1.051 23 I HN 0.355 nan 8.210 nan 0.000 0.409 24 A N 0.248 123.054 122.820 -0.023 0.000 1.933 24 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 24 A C 2.219 179.744 177.584 -0.098 0.000 1.175 24 A CA 1.583 53.594 52.037 -0.044 0.000 0.628 24 A CB -0.541 18.445 19.000 -0.024 0.000 0.814 24 A HN 0.438 nan 8.150 nan 0.000 0.444 25 E N -0.660 119.490 120.200 -0.083 0.000 2.106 25 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 25 E C 2.062 178.447 176.600 -0.358 0.000 0.984 25 E CA 1.342 57.627 56.400 -0.191 0.000 0.806 25 E CB -0.079 29.648 29.700 0.044 0.000 0.750 25 E HN 0.497 nan 8.360 nan 0.000 0.458 26 K N 1.398 121.700 120.400 -0.163 0.000 2.057 26 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 26 K C 1.938 178.444 176.600 -0.157 0.000 1.050 26 K CA 1.021 57.227 56.287 -0.134 0.000 0.935 26 K CB -0.308 32.169 32.500 -0.039 0.000 0.715 26 K HN 0.054 nan 8.250 nan 0.000 0.439 27 L N -0.034 121.113 121.223 -0.127 0.000 2.083 27 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 27 L C 2.469 179.243 176.870 -0.159 0.000 1.083 27 L CA 1.240 56.021 54.840 -0.098 0.000 0.752 27 L CB -0.684 41.342 42.059 -0.055 0.000 0.899 27 L HN 0.258 nan 8.230 nan 0.000 0.433 28 A N 0.314 122.975 122.820 -0.265 0.000 1.902 28 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 28 A C 2.539 179.882 177.584 -0.402 0.000 1.181 28 A CA 1.961 53.803 52.037 -0.324 0.000 0.623 28 A CB -0.726 18.017 19.000 -0.429 0.000 0.818 28 A HN 0.519 nan 8.150 nan 0.000 0.443 29 S N -0.107 115.228 115.700 -0.608 0.000 2.419 29 S HA 0.106 4.576 4.470 -0.000 0.000 0.233 29 S C 1.718 176.258 174.600 -0.100 0.000 1.016 29 S CA 1.199 59.194 58.200 -0.341 0.000 0.974 29 S CB -0.427 62.630 63.200 -0.238 0.000 0.786 29 S HN 0.937 nan 8.310 nan 0.000 0.492 30 A N 0.217 122.976 122.820 -0.101 0.000 2.275 30 A HA 0.607 4.927 4.320 -0.000 0.000 0.212 30 A C 1.663 179.227 177.584 -0.034 0.000 1.201 30 A CA 0.489 52.503 52.037 -0.039 0.000 0.843 30 A CB -0.821 18.166 19.000 -0.023 0.000 0.873 30 A HN 1.520 nan 8.150 nan 0.000 0.492 31 G N -1.189 107.582 108.800 -0.050 0.000 2.184 31 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.206 31 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.206 31 G C 0.459 175.335 174.900 -0.040 0.000 0.995 31 G CA 0.363 45.444 45.100 -0.032 0.000 0.651 31 G HN 0.985 nan 8.290 nan 0.000 0.511 32 S N 0.641 116.310 115.700 -0.051 0.000 2.564 32 S HA 0.549 5.019 4.470 -0.000 0.000 0.278 32 S C 0.896 175.469 174.600 -0.044 0.000 1.333 32 S CA 0.843 59.018 58.200 -0.041 0.000 1.048 32 S CB 0.575 63.756 63.200 -0.031 0.000 0.900 32 S HN 0.459 nan 8.310 nan 0.000 0.505 33 T N 3.912 118.447 114.554 -0.032 0.000 2.919 33 T HA 0.415 4.765 4.350 -0.000 0.000 0.302 33 T C -0.174 174.508 174.700 -0.031 0.000 1.031 33 T CA -0.254 61.824 62.100 -0.036 0.000 1.127 33 T CB 0.459 69.320 68.868 -0.011 0.000 0.952 33 T HN 0.723 nan 8.240 nan 0.000 0.540 34 V N 1.774 121.659 119.914 -0.048 0.000 2.735 34 V HA 0.740 4.860 4.120 -0.000 0.000 0.310 34 V C -0.744 175.341 176.094 -0.016 0.000 1.061 34 V CA -1.144 61.136 62.300 -0.033 0.000 0.913 34 V CB 1.683 33.478 31.823 -0.046 0.000 1.005 34 V HN 0.785 nan 8.190 nan 0.000 0.428 35 I N 5.112 125.679 120.570 -0.005 0.000 2.362 35 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 35 I C -0.640 175.461 176.117 -0.027 0.000 0.994 35 I CA -0.558 60.740 61.300 -0.002 0.000 1.158 35 I CB 1.697 39.672 38.000 -0.041 0.000 1.315 35 I HN 0.441 nan 8.210 nan 0.000 0.451 36 I N 5.228 125.786 120.570 -0.019 0.000 2.385 36 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 36 I C 0.508 176.602 176.117 -0.037 0.000 0.988 36 I CA -0.214 61.073 61.300 -0.023 0.000 1.265 36 I CB 1.479 39.473 38.000 -0.011 0.000 1.388 36 I HN 0.581 nan 8.210 nan 0.000 0.480 37 T N 1.924 116.454 114.554 -0.040 0.000 2.907 37 T HA 0.919 5.269 4.350 -0.000 0.000 0.292 37 T C -0.340 174.343 174.700 -0.029 0.000 1.043 37 T CA -0.726 61.345 62.100 -0.048 0.000 1.003 37 T CB 2.457 71.283 68.868 -0.070 0.000 1.084 37 T HN 0.925 nan 8.240 nan 0.000 0.483 38 G N 0.039 108.823 108.800 -0.027 0.000 2.623 38 G HA2 0.480 4.440 3.960 -0.000 0.000 0.290 38 G HA3 0.480 4.440 3.960 -0.000 0.000 0.290 38 G C 0.541 175.432 174.900 -0.015 0.000 1.437 38 G CA -0.072 45.018 45.100 -0.017 0.000 0.798 38 G HN 1.075 nan 8.290 nan 0.000 0.488 39 T N -2.468 112.079 114.554 -0.011 0.000 3.051 39 T HA 0.133 4.482 4.350 -0.000 0.000 0.269 39 T C 1.230 175.925 174.700 -0.008 0.000 1.127 39 T CA 1.285 63.380 62.100 -0.008 0.000 1.107 39 T CB 0.054 68.918 68.868 -0.006 0.000 0.898 39 T HN 0.962 nan 8.240 nan 0.000 0.517 40 S N 0.248 115.942 115.700 -0.009 0.000 2.566 40 S HA 0.586 5.056 4.470 -0.000 0.000 0.324 40 S C 1.480 176.074 174.600 -0.009 0.000 1.081 40 S CA -0.367 57.828 58.200 -0.008 0.000 1.105 40 S CB 0.806 64.002 63.200 -0.006 0.000 0.981 40 S HN 0.353 nan 8.310 nan 0.000 0.464 41 G N 3.284 112.078 108.800 -0.010 0.000 2.450 41 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 41 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 41 G C 1.145 176.041 174.900 -0.007 0.000 1.130 41 G CA 0.705 45.798 45.100 -0.011 0.000 0.760 41 G HN 0.774 nan 8.290 nan 0.000 0.557 42 E N -0.265 119.932 120.200 -0.005 0.000 2.072 42 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 42 E C 2.541 179.139 176.600 -0.003 0.000 0.985 42 E CA 0.535 56.934 56.400 -0.003 0.000 0.801 42 E CB -0.116 29.582 29.700 -0.002 0.000 0.750 42 E HN 0.374 nan 8.360 nan 0.000 0.452 43 R N 0.597 121.095 120.500 -0.004 0.000 2.092 43 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 43 R C 2.223 178.522 176.300 -0.003 0.000 1.119 43 R CA 1.108 57.206 56.100 -0.003 0.000 0.970 43 R CB -0.109 30.189 30.300 -0.004 0.000 0.864 43 R HN 0.096 nan 8.270 nan 0.000 0.440 44 A N 1.335 124.151 122.820 -0.006 0.000 1.902 44 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 44 A C 1.939 179.522 177.584 -0.002 0.000 1.181 44 A CA 1.514 53.547 52.037 -0.007 0.000 0.623 44 A CB -0.278 18.713 19.000 -0.014 0.000 0.818 44 A HN 0.318 nan 8.150 nan 0.000 0.443 45 K N -0.310 120.090 120.400 0.001 0.000 2.148 45 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 45 K C 2.268 178.870 176.600 0.004 0.000 1.050 45 K CA 0.953 57.243 56.287 0.006 0.000 0.942 45 K CB -0.280 32.225 32.500 0.008 0.000 0.724 45 K HN 0.440 nan 8.250 nan 0.000 0.446 46 A N 1.072 123.893 122.820 0.002 0.000 1.898 46 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 46 A C 2.363 179.949 177.584 0.003 0.000 1.181 46 A CA 1.276 53.314 52.037 0.001 0.000 0.620 46 A CB -0.577 18.424 19.000 0.000 0.000 0.819 46 A HN 0.058 nan 8.150 nan 0.000 0.442 47 V N -0.179 119.737 119.914 0.004 0.000 2.358 47 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 47 V C 3.042 179.143 176.094 0.012 0.000 1.047 47 V CA 1.779 64.084 62.300 0.010 0.000 1.035 47 V CB -1.112 30.716 31.823 0.009 0.000 0.658 47 V HN 0.608 nan 8.190 nan 0.000 0.452 48 A N -0.186 122.636 122.820 0.004 0.000 1.902 48 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 48 A C 2.275 179.855 177.584 -0.007 0.000 1.181 48 A CA 2.089 54.124 52.037 -0.004 0.000 0.623 48 A CB -0.498 18.496 19.000 -0.010 0.000 0.818 48 A HN 0.657 nan 8.150 nan 0.000 0.443 49 E N -0.109 120.089 120.200 -0.004 0.000 2.077 49 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 49 E C 1.868 178.467 176.600 -0.001 0.000 0.989 49 E CA 1.369 57.765 56.400 -0.007 0.000 0.800 49 E CB -0.162 29.535 29.700 -0.005 0.000 0.746 49 E HN 0.744 nan 8.360 nan 0.000 0.452 50 E N 0.362 120.565 120.200 0.005 0.000 2.051 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 50 E C 2.228 178.842 176.600 0.022 0.000 0.991 50 E CA 1.331 57.734 56.400 0.004 0.000 0.799 50 E CB -0.095 29.610 29.700 0.008 0.000 0.748 50 E HN 0.389 nan 8.360 nan 0.000 0.449 51 I N 1.097 121.704 120.570 0.062 0.000 2.226 51 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 51 I C 2.538 178.745 176.117 0.150 0.000 1.100 51 I CA 0.939 62.334 61.300 0.157 0.000 1.374 51 I CB -0.318 37.766 38.000 0.140 0.000 1.057 51 I HN 0.092 nan 8.210 nan 0.000 0.413 52 A N 0.929 123.784 122.820 0.057 0.000 1.933 52 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 52 A C 2.047 179.641 177.584 0.018 0.000 1.175 52 A CA 1.797 53.852 52.037 0.030 0.000 0.628 52 A CB -0.580 18.407 19.000 -0.021 0.000 0.814 52 A HN 0.414 nan 8.150 nan 0.000 0.444 53 N N -0.248 118.450 118.700 -0.005 0.000 2.216 53 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 53 N C 1.677 177.145 175.510 -0.071 0.000 1.017 53 N CA 1.556 54.588 53.050 -0.031 0.000 0.861 53 N CB -0.309 38.158 38.487 -0.033 0.000 0.986 53 N HN 0.703 nan 8.380 nan 0.000 0.428 54 K N -0.221 120.106 120.400 -0.121 0.000 2.062 54 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 54 K C 0.820 177.159 176.600 -0.436 0.000 1.051 54 K CA 1.164 57.257 56.287 -0.324 0.000 0.941 54 K CB 0.034 32.245 32.500 -0.483 0.000 0.719 54 K HN 0.165 nan 8.250 nan 0.000 0.440 55 Y N -1.216 119.075 120.300 -0.016 0.000 2.445 55 Y HA 0.287 4.837 4.550 -0.000 0.000 0.247 55 Y C 1.177 177.066 175.900 -0.019 0.000 1.129 55 Y CA 0.152 58.243 58.100 -0.015 0.000 1.251 55 Y CB 1.305 39.756 38.460 -0.014 0.000 1.176 55 Y HN 0.283 nan 8.280 nan 0.000 0.522 56 G N 1.081 109.935 108.800 0.091 0.000 2.148 56 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 56 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 56 G C 0.175 175.098 174.900 0.038 0.000 0.981 56 G CA 0.274 45.401 45.100 0.045 0.000 0.670 56 G HN 0.419 nan 8.290 nan 0.000 0.528 57 V N -2.787 117.158 119.914 0.051 0.000 2.997 57 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 57 V C 0.825 176.891 176.094 -0.045 0.000 1.066 57 V CA -0.934 61.368 62.300 0.003 0.000 1.039 57 V CB 1.614 33.434 31.823 -0.005 0.000 1.081 57 V HN 0.409 nan 8.190 nan 0.000 0.467 58 K N 1.727 122.079 120.400 -0.079 0.000 2.379 58 K HA 0.608 4.928 4.320 -0.000 0.000 0.284 58 K C -0.282 176.164 176.600 -0.257 0.000 1.044 58 K CA 0.360 56.547 56.287 -0.167 0.000 0.974 58 K CB 0.399 32.826 32.500 -0.123 0.000 0.962 58 K HN 1.195 nan 8.250 nan 0.000 0.474 59 A N 4.780 127.375 122.820 -0.375 0.000 2.475 59 A HA 0.531 4.851 4.320 -0.000 0.000 0.301 59 A C -1.628 175.668 177.584 -0.480 0.000 1.059 59 A CA -0.836 51.004 52.037 -0.328 0.000 0.710 59 A CB 1.055 19.978 19.000 -0.128 0.000 1.288 59 A HN 0.817 nan 8.150 nan 0.000 0.408 60 H N 0.220 119.271 119.070 -0.032 0.000 2.806 60 H HA 0.625 5.181 4.556 -0.000 0.000 0.367 60 H C -0.111 175.187 175.328 -0.049 0.000 1.136 60 H CA -0.303 55.720 56.048 -0.041 0.000 1.178 60 H CB 2.219 31.947 29.762 -0.057 0.000 1.718 60 H HN 0.969 nan 8.280 nan 0.000 0.540 61 G N 0.895 109.744 108.800 0.082 0.000 2.461 61 G HA2 0.547 4.507 3.960 -0.000 0.000 0.323 61 G HA3 0.547 4.507 3.960 -0.000 0.000 0.323 61 G C -0.529 174.367 174.900 -0.006 0.000 1.229 61 G CA -0.614 44.498 45.100 0.019 0.000 0.941 61 G HN 0.490 nan 8.290 nan 0.000 0.477 62 V N -0.445 119.445 119.914 -0.040 0.000 2.925 62 V HA 0.733 4.853 4.120 -0.000 0.000 0.311 62 V C -0.406 175.654 176.094 -0.057 0.000 1.104 62 V CA -1.265 60.998 62.300 -0.062 0.000 0.954 62 V CB 1.869 33.623 31.823 -0.116 0.000 1.022 62 V HN 0.848 nan 8.190 nan 0.000 0.427 63 E N 3.472 123.646 120.200 -0.045 0.000 2.313 63 E HA 0.580 4.929 4.350 -0.000 0.000 0.276 63 E C -0.872 175.705 176.600 -0.040 0.000 1.031 63 E CA -0.622 55.759 56.400 -0.033 0.000 0.857 63 E CB 1.218 30.907 29.700 -0.019 0.000 1.040 63 E HN 0.851 nan 8.360 nan 0.000 0.408 64 M N 5.103 124.685 119.600 -0.031 0.000 2.221 64 M HA 0.231 4.711 4.480 -0.000 0.000 0.259 64 M C -1.834 174.463 176.300 -0.005 0.000 1.001 64 M CA -0.609 54.677 55.300 -0.023 0.000 1.009 64 M CB 1.491 34.062 32.600 -0.048 0.000 1.939 64 M HN 0.395 nan 8.290 nan 0.000 0.477 65 N N 4.672 123.376 118.700 0.007 0.000 2.469 65 N HA 0.267 5.006 4.740 -0.000 0.000 0.253 65 N C -0.037 175.485 175.510 0.020 0.000 0.970 65 N CA -0.259 52.796 53.050 0.009 0.000 0.940 65 N CB 1.314 39.806 38.487 0.008 0.000 1.128 65 N HN 0.765 nan 8.380 nan 0.000 0.503 66 L N 3.852 125.086 121.223 0.018 0.000 2.622 66 L HA 0.105 4.445 4.340 -0.000 0.000 0.233 66 L C 1.922 178.804 176.870 0.020 0.000 1.156 66 L CA 0.651 55.507 54.840 0.026 0.000 0.866 66 L CB -0.148 41.922 42.059 0.019 0.000 0.980 66 L HN 0.619 nan 8.230 nan 0.000 0.448 67 L N -2.121 119.111 121.223 0.014 0.000 2.418 67 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 67 L C 1.013 177.895 176.870 0.020 0.000 1.125 67 L CA 0.260 55.107 54.840 0.011 0.000 0.835 67 L CB 0.090 42.153 42.059 0.007 0.000 0.953 67 L HN 0.198 nan 8.230 nan 0.000 0.454 68 S N -0.480 115.236 115.700 0.026 0.000 2.456 68 S HA 0.098 4.568 4.470 -0.000 0.000 0.316 68 S C 0.930 175.558 174.600 0.046 0.000 1.089 68 S CA -0.741 57.478 58.200 0.032 0.000 1.101 68 S CB 1.372 64.588 63.200 0.027 0.000 0.995 68 S HN 0.396 nan 8.310 nan 0.000 0.468 69 E N 3.521 123.750 120.200 0.049 0.000 2.110 69 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 69 E C 1.411 178.049 176.600 0.063 0.000 0.988 69 E CA 1.390 57.828 56.400 0.062 0.000 0.804 69 E CB -0.264 29.472 29.700 0.061 0.000 0.745 69 E HN 0.861 nan 8.360 nan 0.000 0.458 70 E N 0.624 120.854 120.200 0.050 0.000 2.077 70 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 70 E C 2.110 178.743 176.600 0.054 0.000 0.989 70 E CA 1.301 57.730 56.400 0.048 0.000 0.800 70 E CB -0.145 29.576 29.700 0.035 0.000 0.746 70 E HN 0.267 nan 8.360 nan 0.000 0.452 71 S N -0.003 115.725 115.700 0.048 0.000 2.370 71 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 71 S C 1.976 176.615 174.600 0.066 0.000 1.033 71 S CA 1.260 59.486 58.200 0.043 0.000 1.011 71 S CB -0.304 62.914 63.200 0.030 0.000 0.852 71 S HN 0.340 nan 8.310 nan 0.000 0.457 72 I N 1.878 122.505 120.570 0.096 0.000 2.142 72 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 72 I C 2.262 178.545 176.117 0.276 0.000 1.078 72 I CA 1.242 62.646 61.300 0.175 0.000 1.343 72 I CB -0.522 37.585 38.000 0.179 0.000 1.046 72 I HN 0.301 nan 8.210 nan 0.000 0.405 73 N N 0.878 119.694 118.700 0.194 0.000 2.223 73 N HA -0.205 4.535 4.740 -0.000 0.000 0.185 73 N C 1.750 177.374 175.510 0.190 0.000 1.016 73 N CA 1.139 54.308 53.050 0.198 0.000 0.863 73 N CB -0.284 38.263 38.487 0.098 0.000 0.983 73 N HN 0.377 nan 8.380 nan 0.000 0.429 74 K N 0.794 121.268 120.400 0.123 0.000 2.097 74 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 74 K C 1.889 178.525 176.600 0.061 0.000 1.050 74 K CA 0.960 57.295 56.287 0.081 0.000 0.938 74 K CB 0.008 32.537 32.500 0.049 0.000 0.718 74 K HN 0.077 nan 8.250 nan 0.000 0.442 75 A N 0.320 123.162 122.820 0.037 0.000 1.930 75 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 75 A C 1.831 179.334 177.584 -0.135 0.000 1.175 75 A CA 1.106 53.093 52.037 -0.083 0.000 0.627 75 A CB -0.682 18.221 19.000 -0.162 0.000 0.815 75 A HN 0.336 nan 8.150 nan 0.000 0.443 76 F N 0.015 119.994 119.950 0.049 0.000 2.293 76 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 76 F C 2.318 178.225 175.800 0.178 0.000 1.086 76 F CA 1.515 59.581 58.000 0.111 0.000 1.375 76 F CB -0.087 39.015 39.000 0.171 0.000 1.045 76 F HN 0.375 nan 8.300 nan 0.000 0.516 77 E N 0.328 120.678 120.200 0.249 0.000 2.077 77 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 77 E C 2.155 178.822 176.600 0.112 0.000 0.989 77 E CA 1.274 57.782 56.400 0.180 0.000 0.800 77 E CB -0.086 29.677 29.700 0.105 0.000 0.746 77 E HN 0.531 nan 8.360 nan 0.000 0.452 78 E N 0.347 120.569 120.200 0.036 0.000 2.047 78 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 78 E C 2.201 178.752 176.600 -0.082 0.000 0.987 78 E CA 1.008 57.391 56.400 -0.029 0.000 0.799 78 E CB -0.064 29.601 29.700 -0.059 0.000 0.752 78 E HN 0.294 nan 8.360 nan 0.000 0.449 79 I N 0.135 120.626 120.570 -0.131 0.000 2.163 79 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 79 I C 1.749 177.738 176.117 -0.214 0.000 1.085 79 I CA 1.235 62.387 61.300 -0.247 0.000 1.347 79 I CB -0.245 37.511 38.000 -0.405 0.000 1.044 79 I HN 0.224 nan 8.210 nan 0.000 0.408 80 Y N 0.075 120.376 120.300 0.001 0.000 2.616 80 Y HA -0.107 4.443 4.550 -0.000 0.000 0.296 80 Y C 2.140 178.030 175.900 -0.016 0.000 1.154 80 Y CA 0.894 59.005 58.100 0.019 0.000 1.325 80 Y CB -0.527 37.968 38.460 0.059 0.000 1.007 80 Y HN 0.286 nan 8.280 nan 0.000 0.542 81 N N -0.417 118.323 118.700 0.067 0.000 2.353 81 N HA 0.003 4.742 4.740 -0.000 0.000 0.185 81 N C 1.200 176.678 175.510 -0.053 0.000 1.098 81 N CA 0.251 53.313 53.050 0.020 0.000 0.872 81 N CB 0.183 38.673 38.487 0.006 0.000 0.970 81 N HN 0.364 nan 8.380 nan 0.000 0.467 82 L N 0.513 121.651 121.223 -0.142 0.000 2.425 82 L HA 0.218 4.558 4.340 -0.000 0.000 0.215 82 L C 0.448 177.218 176.870 -0.166 0.000 1.065 82 L CA 0.024 54.702 54.840 -0.270 0.000 0.842 82 L CB 0.638 42.283 42.059 -0.691 0.000 1.033 82 L HN -0.023 nan 8.230 nan 0.000 0.474 83 V N -5.704 114.140 119.914 -0.117 0.000 3.040 83 V HA 0.434 4.554 4.120 -0.000 0.000 0.312 83 V C 0.195 176.297 176.094 0.013 0.000 1.115 83 V CA -0.840 61.437 62.300 -0.038 0.000 0.998 83 V CB 1.843 33.634 31.823 -0.054 0.000 1.042 83 V HN -0.105 nan 8.190 nan 0.000 0.433 84 D N 1.598 122.025 120.400 0.044 0.000 2.117 84 D HA 0.258 4.898 4.640 -0.000 0.000 0.197 84 D C 0.874 177.267 176.300 0.155 0.000 0.987 84 D CA 2.461 56.514 54.000 0.089 0.000 0.829 84 D CB 0.103 40.943 40.800 0.066 0.000 0.961 84 D HN 1.169 nan 8.370 nan 0.000 0.460 85 G N -1.203 107.647 108.800 0.083 0.000 2.340 85 G HA2 0.428 4.388 3.960 -0.000 0.000 0.299 85 G HA3 0.428 4.388 3.960 -0.000 0.000 0.299 85 G C -1.684 173.224 174.900 0.014 0.000 1.291 85 G CA -0.877 44.289 45.100 0.111 0.000 0.841 85 G HN 0.019 nan 8.290 nan 0.000 0.500 86 I N 1.093 121.695 120.570 0.053 0.000 2.378 86 I HA 0.330 4.499 4.170 -0.000 0.000 0.291 86 I C -0.022 176.165 176.117 0.117 0.000 0.992 86 I CA -0.744 60.590 61.300 0.057 0.000 1.154 86 I CB 2.063 40.100 38.000 0.061 0.000 1.315 86 I HN 0.511 nan 8.210 nan 0.000 0.448 87 D N 5.732 126.214 120.400 0.137 0.000 2.379 87 D HA 0.272 4.912 4.640 -0.000 0.000 0.218 87 D C 0.329 176.787 176.300 0.263 0.000 1.006 87 D CA 1.060 55.207 54.000 0.245 0.000 0.893 87 D CB 1.243 42.197 40.800 0.255 0.000 1.019 87 D HN 0.290 nan 8.370 nan 0.000 0.503 88 I N 1.369 122.043 120.570 0.173 0.000 2.533 88 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 88 I C -1.355 174.807 176.117 0.075 0.000 1.056 88 I CA -0.930 60.442 61.300 0.119 0.000 1.057 88 I CB 2.929 41.010 38.000 0.135 0.000 1.240 88 I HN -0.213 nan 8.210 nan 0.000 0.423 89 L N 8.157 129.412 121.223 0.053 0.000 2.356 89 L HA 0.656 4.996 4.340 -0.000 0.000 0.277 89 L C -1.243 175.654 176.870 0.045 0.000 0.996 89 L CA -0.462 54.414 54.840 0.060 0.000 0.822 89 L CB 1.864 43.969 42.059 0.076 0.000 1.256 89 L HN 0.305 nan 8.230 nan 0.000 0.413 90 V N 5.082 125.021 119.914 0.042 0.000 2.326 90 V HA 0.443 4.563 4.120 -0.000 0.000 0.281 90 V C -0.172 175.946 176.094 0.039 0.000 1.015 90 V CA -0.694 61.627 62.300 0.035 0.000 0.823 90 V CB 1.126 32.964 31.823 0.026 0.000 1.009 90 V HN 0.713 nan 8.190 nan 0.000 0.436 91 N N 3.932 122.659 118.700 0.044 0.000 2.555 91 N HA 0.093 4.832 4.740 -0.000 0.000 0.244 91 N C 0.787 176.310 175.510 0.022 0.000 1.114 91 N CA 0.137 53.209 53.050 0.036 0.000 0.963 91 N CB 0.772 39.280 38.487 0.035 0.000 1.276 91 N HN 0.764 nan 8.380 nan 0.000 0.510 92 N N 1.297 120.010 118.700 0.021 0.000 2.454 92 N HA 0.050 4.790 4.740 -0.000 0.000 0.177 92 N C 0.174 175.696 175.510 0.020 0.000 1.049 92 N CA -0.160 52.902 53.050 0.021 0.000 0.887 92 N CB 0.294 38.793 38.487 0.020 0.000 1.095 92 N HN 0.372 nan 8.380 nan 0.000 0.446 93 A N -0.095 122.734 122.820 0.014 0.000 2.546 93 A HA 0.516 4.835 4.320 -0.000 0.000 0.243 93 A C 0.507 178.101 177.584 0.016 0.000 1.063 93 A CA 0.669 52.713 52.037 0.012 0.000 0.757 93 A CB -0.543 18.461 19.000 0.008 0.000 0.991 93 A HN 0.433 nan 8.150 nan 0.000 0.503 94 G N 0.916 109.734 108.800 0.030 0.000 2.667 94 G HA2 0.584 4.544 3.960 -0.000 0.000 0.294 94 G HA3 0.584 4.544 3.960 -0.000 0.000 0.294 94 G C -0.844 174.092 174.900 0.060 0.000 1.467 94 G CA -0.117 45.019 45.100 0.060 0.000 0.852 94 G HN 1.477 nan 8.290 nan 0.000 0.521 95 I N -1.476 119.134 120.570 0.068 0.000 3.042 95 I HA 0.945 5.115 4.170 -0.000 0.000 0.310 95 I C -0.119 176.002 176.117 0.007 0.000 1.117 95 I CA -1.127 60.179 61.300 0.010 0.000 1.003 95 I CB 2.598 40.593 38.000 -0.008 0.000 1.228 95 I HN 0.620 nan 8.210 nan 0.000 0.443 96 T N 0.391 114.882 114.554 -0.105 0.000 2.908 96 T HA 0.658 5.008 4.350 -0.000 0.000 0.290 96 T C -0.257 174.398 174.700 -0.074 0.000 1.034 96 T CA -0.923 61.083 62.100 -0.156 0.000 1.010 96 T CB 1.937 70.597 68.868 -0.347 0.000 1.068 96 T HN 0.675 nan 8.240 nan 0.000 0.481 97 R N 2.130 122.609 120.500 -0.035 0.000 2.818 97 R HA 0.262 4.602 4.340 -0.000 0.000 0.258 97 R C -1.480 174.827 176.300 0.012 0.000 1.797 97 R CA -0.569 55.524 56.100 -0.011 0.000 1.532 97 R CB 0.688 30.992 30.300 0.006 0.000 1.413 97 R HN 0.719 nan 8.270 nan 0.000 0.622 98 D N 1.779 122.175 120.400 -0.006 0.000 2.389 98 D HA 0.248 4.888 4.640 -0.000 0.000 0.247 98 D C 0.135 176.456 176.300 0.036 0.000 1.128 98 D CA 0.505 54.515 54.000 0.017 0.000 0.884 98 D CB 1.310 42.106 40.800 -0.008 0.000 1.194 98 D HN 0.034 nan 8.370 nan 0.000 0.441 99 K N 1.096 121.534 120.400 0.063 0.000 2.610 99 K HA 0.258 4.578 4.320 -0.000 0.000 0.267 99 K C -1.327 175.328 176.600 0.092 0.000 0.943 99 K CA -0.504 55.818 56.287 0.060 0.000 0.862 99 K CB 0.850 33.376 32.500 0.043 0.000 1.376 99 K HN 0.273 nan 8.250 nan 0.000 0.412 100 L N 5.148 126.420 121.223 0.083 0.000 2.483 100 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 100 L C 1.335 178.292 176.870 0.144 0.000 1.213 100 L CA 0.079 54.992 54.840 0.121 0.000 0.843 100 L CB 0.125 42.239 42.059 0.093 0.000 1.107 100 L HN 0.758 nan 8.230 nan 0.000 0.487 101 F N 2.256 122.235 119.950 0.049 0.000 2.043 101 F HA -0.254 4.272 4.527 -0.000 0.000 0.297 101 F C 2.009 177.818 175.800 0.016 0.000 1.121 101 F CA 1.666 59.691 58.000 0.043 0.000 1.199 101 F CB -0.095 38.927 39.000 0.036 0.000 0.968 101 F HN 0.367 nan 8.300 nan 0.000 0.478 102 L N -0.232 121.076 121.223 0.141 0.000 2.351 102 L HA -0.202 4.138 4.340 -0.000 0.000 0.220 102 L C 1.569 178.381 176.870 -0.096 0.000 1.127 102 L CA 1.474 56.325 54.840 0.018 0.000 0.786 102 L CB -0.394 41.724 42.059 0.097 0.000 0.914 102 L HN 0.121 nan 8.230 nan 0.000 0.443 103 R N -1.480 118.968 120.500 -0.087 0.000 2.629 103 R HA 0.249 4.589 4.340 -0.000 0.000 0.408 103 R C 0.056 176.305 176.300 -0.085 0.000 1.057 103 R CA -0.237 55.816 56.100 -0.077 0.000 1.119 103 R CB 0.523 30.807 30.300 -0.026 0.000 1.403 103 R HN 0.135 nan 8.270 nan 0.000 0.576 104 M N 2.066 121.578 119.600 -0.146 0.000 2.200 104 M HA 0.141 4.621 4.480 -0.000 0.000 0.355 104 M C 0.319 176.562 176.300 -0.095 0.000 1.283 104 M CA 0.082 55.327 55.300 -0.092 0.000 1.124 104 M CB 0.888 33.431 32.600 -0.097 0.000 1.625 104 M HN 0.098 nan 8.290 nan 0.000 0.463 105 S N 4.247 119.929 115.700 -0.029 0.000 2.603 105 S HA 0.134 4.604 4.470 -0.000 0.000 0.268 105 S C 0.699 175.307 174.600 0.013 0.000 1.317 105 S CA -0.899 57.288 58.200 -0.022 0.000 1.012 105 S CB 1.155 64.354 63.200 -0.003 0.000 0.926 105 S HN 0.889 nan 8.310 nan 0.000 0.539 106 L N 1.564 122.789 121.223 0.003 0.000 2.083 106 L HA 0.072 4.412 4.340 -0.000 0.000 0.209 106 L C 2.077 179.014 176.870 0.112 0.000 1.083 106 L CA 1.563 56.431 54.840 0.047 0.000 0.752 106 L CB -1.074 40.992 42.059 0.012 0.000 0.899 106 L HN 0.841 nan 8.230 nan 0.000 0.433 107 L N -0.546 120.716 121.223 0.066 0.000 2.093 107 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 107 L C 2.050 178.963 176.870 0.072 0.000 1.085 107 L CA 1.770 56.647 54.840 0.061 0.000 0.755 107 L CB -0.845 41.234 42.059 0.032 0.000 0.904 107 L HN 0.301 nan 8.230 nan 0.000 0.435 108 D N -1.138 119.307 120.400 0.075 0.000 2.144 108 D HA -0.269 4.370 4.640 -0.000 0.000 0.199 108 D C 1.816 178.184 176.300 0.113 0.000 0.984 108 D CA 1.317 55.361 54.000 0.074 0.000 0.834 108 D CB -0.394 40.446 40.800 0.068 0.000 0.955 108 D HN 0.594 nan 8.370 nan 0.000 0.465 109 W N 2.095 123.386 121.300 -0.015 0.000 2.378 109 W HA -0.127 4.533 4.660 -0.000 0.000 0.313 109 W C 1.724 178.245 176.519 0.004 0.000 1.197 109 W CA 1.111 58.455 57.345 -0.001 0.000 1.304 109 W CB -0.087 29.363 29.460 -0.018 0.000 1.148 109 W HN -0.009 nan 8.180 nan 0.000 0.494 110 E N 0.313 120.615 120.200 0.170 0.000 2.150 110 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 110 E C 1.899 178.468 176.600 -0.051 0.000 0.985 110 E CA 1.373 57.801 56.400 0.047 0.000 0.814 110 E CB -0.331 29.448 29.700 0.131 0.000 0.752 110 E HN 0.478 nan 8.360 nan 0.000 0.466 111 E N 0.512 120.696 120.200 -0.027 0.000 2.106 111 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 111 E C 2.245 178.801 176.600 -0.074 0.000 0.984 111 E CA 0.915 57.294 56.400 -0.035 0.000 0.806 111 E CB 0.079 29.771 29.700 -0.013 0.000 0.750 111 E HN 0.073 nan 8.360 nan 0.000 0.458 112 V N 1.154 120.999 119.914 -0.115 0.000 2.358 112 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 112 V C 2.217 178.189 176.094 -0.203 0.000 1.047 112 V CA 1.285 63.505 62.300 -0.134 0.000 1.035 112 V CB -0.303 31.434 31.823 -0.143 0.000 0.658 112 V HN 0.175 nan 8.190 nan 0.000 0.452 113 L N -0.084 120.947 121.223 -0.320 0.000 2.093 113 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 113 L C 2.385 179.156 176.870 -0.165 0.000 1.085 113 L CA 1.771 56.432 54.840 -0.298 0.000 0.755 113 L CB -0.765 41.076 42.059 -0.363 0.000 0.904 113 L HN 0.274 nan 8.230 nan 0.000 0.435 114 K N -0.641 119.690 120.400 -0.115 0.000 2.057 114 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 114 K C 1.893 178.463 176.600 -0.049 0.000 1.050 114 K CA 1.592 57.843 56.287 -0.060 0.000 0.935 114 K CB -0.375 32.106 32.500 -0.032 0.000 0.715 114 K HN 0.102 nan 8.250 nan 0.000 0.439 115 V N 1.335 121.217 119.914 -0.054 0.000 2.302 115 V HA -0.147 3.973 4.120 -0.000 0.000 0.243 115 V C 1.648 177.708 176.094 -0.057 0.000 1.036 115 V CA 1.853 64.131 62.300 -0.037 0.000 1.020 115 V CB -0.599 31.209 31.823 -0.024 0.000 0.657 115 V HN 0.345 nan 8.190 nan 0.000 0.453 116 N N 0.009 118.659 118.700 -0.084 0.000 2.270 116 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 116 N C 1.630 177.038 175.510 -0.170 0.000 1.016 116 N CA 1.182 54.165 53.050 -0.111 0.000 0.870 116 N CB -0.083 38.331 38.487 -0.122 0.000 0.979 116 N HN 0.382 nan 8.380 nan 0.000 0.431 117 L N -0.601 120.515 121.223 -0.178 0.000 2.356 117 L HA 0.117 4.457 4.340 -0.000 0.000 0.193 117 L C 1.921 178.695 176.870 -0.161 0.000 1.087 117 L CA 0.678 55.384 54.840 -0.223 0.000 0.817 117 L CB -0.645 41.295 42.059 -0.199 0.000 1.035 117 L HN -0.006 nan 8.230 nan 0.000 0.482 118 T N 0.108 114.609 114.554 -0.088 0.000 2.821 118 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 118 T C 1.784 176.530 174.700 0.077 0.000 1.046 118 T CA 1.386 63.491 62.100 0.009 0.000 1.139 118 T CB -0.457 68.407 68.868 -0.007 0.000 0.871 118 T HN 0.508 nan 8.240 nan 0.000 0.454 119 G N 1.090 109.897 108.800 0.013 0.000 2.418 119 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 119 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 119 G C 1.724 176.629 174.900 0.009 0.000 1.158 119 G CA 1.381 46.496 45.100 0.026 0.000 0.771 119 G HN 0.430 nan 8.290 nan 0.000 0.545 120 T N 0.776 115.290 114.554 -0.067 0.000 2.746 120 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 120 T C 1.901 176.533 174.700 -0.113 0.000 1.039 120 T CA 1.179 63.200 62.100 -0.133 0.000 1.142 120 T CB -0.290 68.390 68.868 -0.313 0.000 0.866 120 T HN 0.277 nan 8.240 nan 0.000 0.444 121 F N 1.721 121.517 119.950 -0.257 0.000 2.069 121 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 121 F C 1.918 177.727 175.800 0.015 0.000 1.113 121 F CA 1.297 59.255 58.000 -0.070 0.000 1.214 121 F CB -0.577 38.393 39.000 -0.049 0.000 0.978 121 F HN 0.051 nan 8.300 nan 0.000 0.474 122 L N -0.538 120.616 121.223 -0.114 0.000 2.056 122 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 122 L C 2.407 179.147 176.870 -0.216 0.000 1.078 122 L CA 1.023 55.726 54.840 -0.227 0.000 0.749 122 L CB -0.702 41.366 42.059 0.016 0.000 0.901 122 L HN 0.056 nan 8.230 nan 0.000 0.433 123 V N -0.648 119.236 119.914 -0.050 0.000 2.343 123 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 123 V C 2.523 178.575 176.094 -0.070 0.000 1.051 123 V CA 2.329 64.663 62.300 0.056 0.000 1.036 123 V CB -0.717 31.218 31.823 0.187 0.000 0.654 123 V HN 0.486 nan 8.190 nan 0.000 0.451 124 T N -0.967 113.556 114.554 -0.052 0.000 2.737 124 T HA -0.269 4.081 4.350 -0.000 0.000 0.265 124 T C 1.921 176.527 174.700 -0.158 0.000 1.038 124 T CA 1.738 63.825 62.100 -0.022 0.000 1.144 124 T CB -0.238 68.719 68.868 0.148 0.000 0.866 124 T HN 0.479 nan 8.240 nan 0.000 0.434 125 Q N 0.685 120.297 119.800 -0.313 0.000 2.135 125 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 125 Q C 2.062 177.866 176.000 -0.327 0.000 0.981 125 Q CA 1.077 56.667 55.803 -0.356 0.000 0.856 125 Q CB -0.056 28.349 28.738 -0.555 0.000 0.902 125 Q HN 0.387 nan 8.270 nan 0.000 0.425 126 N N -0.619 117.794 118.700 -0.478 0.000 2.459 126 N HA -0.034 4.706 4.740 -0.000 0.000 0.181 126 N C 1.012 176.255 175.510 -0.445 0.000 1.046 126 N CA 0.812 53.455 53.050 -0.679 0.000 0.904 126 N CB 0.235 37.758 38.487 -1.606 0.000 0.964 126 N HN 0.084 nan 8.380 nan 0.000 0.444 127 S N 0.226 115.785 115.700 -0.234 0.000 2.535 127 S HA 0.248 4.718 4.470 -0.000 0.000 0.214 127 S C 1.889 176.533 174.600 0.074 0.000 0.980 127 S CA -0.258 57.975 58.200 0.056 0.000 0.907 127 S CB 0.511 63.781 63.200 0.118 0.000 0.790 127 S HN 0.216 nan 8.310 nan 0.000 0.510 128 L N 1.320 122.542 121.223 -0.002 0.000 2.217 128 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 128 L C 2.584 179.473 176.870 0.031 0.000 1.107 128 L CA 0.698 55.541 54.840 0.004 0.000 0.783 128 L CB -0.378 41.655 42.059 -0.044 0.000 0.919 128 L HN 0.275 nan 8.230 nan 0.000 0.442 129 R N 1.133 121.658 120.500 0.041 0.000 2.143 129 R HA -0.306 4.034 4.340 -0.000 0.000 0.239 129 R C 2.343 178.684 176.300 0.068 0.000 1.126 129 R CA 2.480 58.600 56.100 0.034 0.000 0.927 129 R CB -0.240 30.061 30.300 0.003 0.000 0.860 129 R HN 0.174 nan 8.270 nan 0.000 0.433 130 K N -0.166 120.310 120.400 0.127 0.000 2.097 130 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 130 K C 2.237 178.904 176.600 0.112 0.000 1.049 130 K CA 1.827 58.187 56.287 0.121 0.000 0.933 130 K CB -0.027 32.564 32.500 0.151 0.000 0.717 130 K HN 0.266 nan 8.250 nan 0.000 0.442 131 M N 0.269 119.935 119.600 0.110 0.000 2.086 131 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 131 M C 2.151 178.495 176.300 0.073 0.000 1.067 131 M CA 1.648 57.012 55.300 0.108 0.000 1.116 131 M CB -0.323 32.313 32.600 0.060 0.000 1.348 131 M HN 0.130 nan 8.290 nan 0.000 0.407 132 I N -0.053 120.541 120.570 0.039 0.000 2.315 132 I HA -0.274 3.895 4.170 -0.000 0.000 0.248 132 I C 2.598 178.735 176.117 0.032 0.000 1.117 132 I CA 1.202 62.514 61.300 0.020 0.000 1.404 132 I CB -0.403 37.596 38.000 -0.001 0.000 1.071 132 I HN 0.308 nan 8.210 nan 0.000 0.419 133 K N 1.168 121.592 120.400 0.040 0.000 2.026 133 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 133 K C 2.080 178.711 176.600 0.052 0.000 1.048 133 K CA 1.700 58.011 56.287 0.039 0.000 0.929 133 K CB -0.041 32.482 32.500 0.039 0.000 0.713 133 K HN 0.451 nan 8.250 nan 0.000 0.439 134 Q N 0.143 119.989 119.800 0.077 0.000 2.360 134 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 134 Q C -0.412 175.663 176.000 0.124 0.000 0.915 134 Q CA 0.052 55.911 55.803 0.093 0.000 0.943 134 Q CB 0.268 29.069 28.738 0.105 0.000 1.064 134 Q HN 0.157 nan 8.270 nan 0.000 0.511 135 R N -0.704 119.862 120.500 0.110 0.000 3.336 135 R HA -0.196 4.144 4.340 -0.000 0.000 0.260 135 R C -1.640 174.773 176.300 0.189 0.000 1.032 135 R CA 1.002 57.165 56.100 0.104 0.000 0.693 135 R CB -2.041 28.307 30.300 0.079 0.000 1.134 135 R HN 0.607 nan 8.270 nan 0.000 0.433 136 W N -0.681 120.617 121.300 -0.003 0.000 3.615 136 W HA 0.530 5.190 4.660 -0.000 0.000 0.319 136 W C -0.723 175.791 176.519 -0.007 0.000 1.172 136 W CA 0.128 57.470 57.345 -0.006 0.000 1.240 136 W CB 1.829 31.287 29.460 -0.004 0.000 1.313 136 W HN 0.247 nan 8.180 nan 0.000 0.487 137 G N 4.132 112.649 108.800 -0.472 0.000 2.616 137 G HA2 0.647 4.607 3.960 -0.000 0.000 0.294 137 G HA3 0.647 4.607 3.960 -0.000 0.000 0.294 137 G C -2.140 172.390 174.900 -0.618 0.000 1.489 137 G CA -1.126 43.785 45.100 -0.316 0.000 0.836 137 G HN 0.221 nan 8.290 nan 0.000 0.527 138 R N 0.494 120.754 120.500 -0.400 0.000 2.538 138 R HA 0.560 4.899 4.340 -0.000 0.000 0.292 138 R C -1.136 175.082 176.300 -0.136 0.000 1.008 138 R CA -0.732 55.170 56.100 -0.329 0.000 0.896 138 R CB 1.827 31.930 30.300 -0.328 0.000 1.187 138 R HN 0.512 nan 8.270 nan 0.000 0.440 139 I N 2.357 122.860 120.570 -0.113 0.000 2.436 139 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 139 I C -0.459 175.642 176.117 -0.026 0.000 1.010 139 I CA -1.021 60.257 61.300 -0.037 0.000 1.098 139 I CB 2.384 40.372 38.000 -0.020 0.000 1.266 139 I HN 0.087 nan 8.210 nan 0.000 0.434 140 V N 5.902 125.819 119.914 0.005 0.000 2.444 140 V HA 0.409 4.529 4.120 -0.000 0.000 0.294 140 V C -0.490 175.629 176.094 0.041 0.000 1.022 140 V CA -0.820 61.487 62.300 0.012 0.000 0.850 140 V CB 1.697 33.523 31.823 0.004 0.000 0.992 140 V HN 0.616 nan 8.190 nan 0.000 0.426 141 N N 4.770 123.504 118.700 0.056 0.000 2.419 141 N HA 0.455 5.195 4.740 -0.000 0.000 0.277 141 N C -0.685 174.849 175.510 0.039 0.000 1.006 141 N CA -0.576 52.513 53.050 0.065 0.000 0.923 141 N CB 2.156 40.714 38.487 0.117 0.000 1.140 141 N HN 0.409 nan 8.380 nan 0.000 0.488 142 I N 1.284 121.870 120.570 0.028 0.000 2.363 142 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 142 I C 1.329 177.455 176.117 0.014 0.000 1.075 142 I CA 0.284 61.600 61.300 0.026 0.000 1.333 142 I CB 0.122 38.142 38.000 0.032 0.000 1.415 142 I HN 0.411 nan 8.210 nan 0.000 0.502 143 S N 4.721 120.434 115.700 0.021 0.000 2.626 143 S HA 0.667 5.137 4.470 -0.000 0.000 0.243 143 S C 0.007 174.627 174.600 0.034 0.000 1.116 143 S CA -0.226 57.977 58.200 0.004 0.000 1.089 143 S CB 1.232 64.474 63.200 0.070 0.000 1.180 143 S HN 0.703 nan 8.310 nan 0.000 0.523 144 S N -1.121 114.627 115.700 0.079 0.000 2.580 144 S HA 0.262 4.732 4.470 -0.000 0.000 0.281 144 S C 0.220 174.936 174.600 0.193 0.000 1.129 144 S CA 0.002 58.276 58.200 0.123 0.000 0.862 144 S CB 0.883 64.174 63.200 0.151 0.000 1.090 144 S HN 0.873 nan 8.310 nan 0.000 0.451 145 V N 4.507 124.505 119.914 0.139 0.000 2.546 145 V HA -0.078 4.042 4.120 -0.000 0.000 0.254 145 V C 1.893 178.030 176.094 0.072 0.000 1.076 145 V CA 2.766 65.113 62.300 0.079 0.000 1.087 145 V CB -0.433 31.355 31.823 -0.059 0.000 0.674 145 V HN 0.756 nan 8.190 nan 0.000 0.470 146 V N 0.740 120.722 119.914 0.112 0.000 2.759 146 V HA -0.074 4.046 4.120 -0.000 0.000 0.256 146 V C 2.520 178.612 176.094 -0.003 0.000 1.080 146 V CA 1.707 64.065 62.300 0.097 0.000 1.101 146 V CB -0.836 31.124 31.823 0.227 0.000 0.698 146 V HN 0.681 nan 8.190 nan 0.000 0.477 147 G N -1.442 107.323 108.800 -0.058 0.000 2.534 147 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 147 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 147 G C 1.281 175.919 174.900 -0.437 0.000 1.128 147 G CA 0.348 45.288 45.100 -0.266 0.000 0.784 147 G HN 0.529 nan 8.290 nan 0.000 0.542 148 F N 0.486 120.300 119.950 -0.227 0.000 2.500 148 F HA 0.115 4.642 4.527 -0.000 0.000 0.285 148 F C 2.926 178.513 175.800 -0.356 0.000 1.088 148 F CA 1.261 59.059 58.000 -0.336 0.000 1.432 148 F CB 0.055 38.638 39.000 -0.695 0.000 1.131 148 F HN 0.124 nan 8.300 nan 0.000 0.582 149 T N -2.488 111.955 114.554 -0.185 0.000 3.051 149 T HA 0.496 4.846 4.350 -0.000 0.000 0.255 149 T C 1.147 175.844 174.700 -0.004 0.000 1.085 149 T CA 0.447 62.493 62.100 -0.089 0.000 1.109 149 T CB -0.235 68.590 68.868 -0.073 0.000 0.921 149 T HN 0.427 nan 8.240 nan 0.000 0.488 150 G N 0.970 109.765 108.800 -0.008 0.000 2.758 150 G HA2 0.078 4.037 3.960 -0.000 0.000 0.686 150 G HA3 0.078 4.037 3.960 -0.000 0.000 0.686 150 G C -0.968 173.976 174.900 0.074 0.000 1.389 150 G CA -0.414 44.702 45.100 0.026 0.000 0.845 150 G HN 0.810 nan 8.290 nan 0.000 0.572 151 N N -1.176 117.582 118.700 0.097 0.000 2.452 151 N HA 0.461 5.201 4.740 -0.000 0.000 0.277 151 N C -0.202 175.379 175.510 0.118 0.000 1.078 151 N CA -0.166 52.960 53.050 0.126 0.000 0.947 151 N CB 2.065 40.648 38.487 0.161 0.000 1.655 151 N HN 0.900 nan 8.380 nan 0.000 0.490 152 V N 2.628 122.608 119.914 0.110 0.000 2.617 152 V HA 0.288 4.408 4.120 -0.000 0.000 0.304 152 V C 1.660 177.819 176.094 0.108 0.000 1.040 152 V CA 1.780 64.141 62.300 0.102 0.000 1.149 152 V CB 0.456 32.332 31.823 0.089 0.000 0.914 152 V HN 1.028 nan 8.190 nan 0.000 0.487 153 G N 3.979 112.851 108.800 0.119 0.000 2.179 153 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 153 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 153 G C 0.355 175.331 174.900 0.127 0.000 0.977 153 G CA 0.465 45.635 45.100 0.116 0.000 0.641 153 G HN 0.726 nan 8.290 nan 0.000 0.533 154 Q N -0.385 119.506 119.800 0.151 0.000 2.144 154 Q HA 0.433 4.773 4.340 -0.000 0.000 0.305 154 Q C 1.726 177.853 176.000 0.211 0.000 0.876 154 Q CA -0.026 55.883 55.803 0.177 0.000 1.130 154 Q CB 1.125 29.975 28.738 0.186 0.000 1.267 154 Q HN 0.310 nan 8.270 nan 0.000 0.433 155 V N 1.355 121.419 119.914 0.251 0.000 2.392 155 V HA -0.338 3.782 4.120 -0.000 0.000 0.249 155 V C 2.140 178.421 176.094 0.313 0.000 1.059 155 V CA 2.408 64.882 62.300 0.292 0.000 1.051 155 V CB -0.490 31.581 31.823 0.414 0.000 0.658 155 V HN 0.612 nan 8.190 nan 0.000 0.455 156 N N 0.191 119.069 118.700 0.297 0.000 2.080 156 N HA -0.251 4.489 4.740 -0.000 0.000 0.189 156 N C 1.888 177.333 175.510 -0.108 0.000 1.036 156 N CA 2.137 55.155 53.050 -0.054 0.000 0.846 156 N CB -1.035 37.419 38.487 -0.055 0.000 1.015 156 N HN 0.513 nan 8.380 nan 0.000 0.423 157 Y N 1.204 121.452 120.300 -0.087 0.000 2.145 157 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 157 Y C 2.925 178.779 175.900 -0.077 0.000 1.145 157 Y CA 1.769 59.816 58.100 -0.089 0.000 1.148 157 Y CB -0.722 37.714 38.460 -0.041 0.000 0.981 157 Y HN 0.187 nan 8.280 nan 0.000 0.507 158 S N -1.191 114.501 115.700 -0.012 0.000 2.368 158 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 158 S C 2.027 176.528 174.600 -0.166 0.000 1.030 158 S CA 1.968 60.104 58.200 -0.107 0.000 0.999 158 S CB -0.721 62.484 63.200 0.008 0.000 0.844 158 S HN 0.646 nan 8.310 nan 0.000 0.459 159 T N 1.478 115.971 114.554 -0.103 0.000 2.684 159 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 159 T C 2.155 176.737 174.700 -0.197 0.000 1.036 159 T CA 2.150 64.191 62.100 -0.100 0.000 1.148 159 T CB -1.019 67.829 68.868 -0.035 0.000 0.863 159 T HN 0.850 nan 8.240 nan 0.000 0.436 160 T N 0.459 114.844 114.554 -0.282 0.000 2.857 160 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 160 T C 1.910 176.424 174.700 -0.310 0.000 1.048 160 T CA 0.642 62.565 62.100 -0.294 0.000 1.139 160 T CB -0.130 68.553 68.868 -0.307 0.000 0.874 160 T HN 0.137 nan 8.240 nan 0.000 0.455 161 K N 1.583 121.732 120.400 -0.417 0.000 2.148 161 K HA 0.274 4.594 4.320 -0.000 0.000 0.204 161 K C 2.605 179.022 176.600 -0.305 0.000 1.050 161 K CA 1.204 57.262 56.287 -0.381 0.000 0.942 161 K CB -0.804 31.398 32.500 -0.497 0.000 0.724 161 K HN 0.548 nan 8.250 nan 0.000 0.446 162 A N 0.854 123.482 122.820 -0.321 0.000 1.930 162 A HA 0.026 4.345 4.320 -0.000 0.000 0.215 162 A C 2.448 179.903 177.584 -0.216 0.000 1.176 162 A CA 1.602 53.426 52.037 -0.356 0.000 0.632 162 A CB -0.886 17.932 19.000 -0.304 0.000 0.819 162 A HN 0.332 nan 8.150 nan 0.000 0.445 163 G N 0.064 108.766 108.800 -0.164 0.000 2.442 163 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.219 163 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.219 163 G C 1.470 176.344 174.900 -0.043 0.000 1.141 163 G CA 1.037 46.080 45.100 -0.094 0.000 0.763 163 G HN 0.433 nan 8.290 nan 0.000 0.554 164 L N 0.501 121.676 121.223 -0.080 0.000 2.265 164 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 164 L C 2.550 179.480 176.870 0.100 0.000 1.117 164 L CA 0.155 54.999 54.840 0.007 0.000 0.782 164 L CB -0.237 41.790 42.059 -0.054 0.000 0.914 164 L HN 0.153 nan 8.230 nan 0.000 0.441 165 I N -0.262 120.315 120.570 0.011 0.000 2.286 165 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 165 I C 2.649 178.796 176.117 0.051 0.000 1.104 165 I CA 1.478 62.798 61.300 0.035 0.000 1.397 165 I CB -1.930 36.050 38.000 -0.033 0.000 1.072 165 I HN 0.186 nan 8.210 nan 0.000 0.417 166 G N 0.485 109.308 108.800 0.039 0.000 2.418 166 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 166 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 166 G C 1.735 176.684 174.900 0.083 0.000 1.158 166 G CA 0.417 45.543 45.100 0.044 0.000 0.771 166 G HN 0.299 nan 8.290 nan 0.000 0.545 167 F N 2.209 122.144 119.950 -0.025 0.000 2.095 167 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 167 F C 2.863 178.659 175.800 -0.007 0.000 1.104 167 F CA 2.239 60.235 58.000 -0.007 0.000 1.232 167 F CB -0.592 38.407 39.000 -0.002 0.000 0.987 167 F HN 0.117 nan 8.300 nan 0.000 0.475 168 T N 0.647 115.247 114.554 0.076 0.000 2.708 168 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 168 T C 1.957 176.596 174.700 -0.102 0.000 1.037 168 T CA 1.880 63.959 62.100 -0.035 0.000 1.146 168 T CB -0.272 68.632 68.868 0.060 0.000 0.865 168 T HN 0.249 nan 8.240 nan 0.000 0.435 169 K N 0.824 121.193 120.400 -0.051 0.000 2.097 169 K HA 0.021 4.341 4.320 -0.000 0.000 0.205 169 K C 2.797 179.343 176.600 -0.089 0.000 1.050 169 K CA 1.139 57.392 56.287 -0.057 0.000 0.938 169 K CB -0.131 32.358 32.500 -0.019 0.000 0.718 169 K HN 0.142 nan 8.250 nan 0.000 0.442 170 S N 1.376 117.013 115.700 -0.105 0.000 2.355 170 S HA -0.099 4.371 4.470 -0.000 0.000 0.222 170 S C 1.809 176.308 174.600 -0.170 0.000 1.031 170 S CA 0.811 58.942 58.200 -0.115 0.000 0.993 170 S CB -0.159 62.984 63.200 -0.095 0.000 0.859 170 S HN 0.154 nan 8.310 nan 0.000 0.453 171 L N 1.892 122.942 121.223 -0.288 0.000 2.093 171 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 171 L C 2.300 179.038 176.870 -0.219 0.000 1.085 171 L CA 1.613 56.259 54.840 -0.324 0.000 0.755 171 L CB -0.988 40.715 42.059 -0.592 0.000 0.904 171 L HN 0.243 nan 8.230 nan 0.000 0.435 172 A N -0.544 122.161 122.820 -0.192 0.000 1.908 172 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 172 A C 2.327 179.836 177.584 -0.125 0.000 1.181 172 A CA 1.978 53.926 52.037 -0.150 0.000 0.627 172 A CB -0.486 18.437 19.000 -0.129 0.000 0.818 172 A HN 0.495 nan 8.150 nan 0.000 0.445 173 K N -0.418 119.915 120.400 -0.111 0.000 2.057 173 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 173 K C 1.979 178.531 176.600 -0.081 0.000 1.049 173 K CA 1.579 57.814 56.287 -0.087 0.000 0.931 173 K CB -0.195 32.262 32.500 -0.071 0.000 0.714 173 K HN 0.612 nan 8.250 nan 0.000 0.440 174 E N 0.632 120.778 120.200 -0.090 0.000 2.106 174 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 174 E C 1.814 178.368 176.600 -0.076 0.000 0.984 174 E CA 0.858 57.212 56.400 -0.076 0.000 0.806 174 E CB 0.065 29.717 29.700 -0.081 0.000 0.750 174 E HN 0.268 nan 8.360 nan 0.000 0.458 175 L N -0.051 121.115 121.223 -0.095 0.000 2.567 175 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 175 L C 2.349 179.166 176.870 -0.088 0.000 1.119 175 L CA 0.002 54.788 54.840 -0.091 0.000 0.871 175 L CB -0.151 41.842 42.059 -0.110 0.000 1.036 175 L HN 0.068 nan 8.230 nan 0.000 0.459 176 A N 1.465 124.231 122.820 -0.090 0.000 1.917 176 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 176 A C -0.054 177.495 177.584 -0.058 0.000 1.182 176 A CA 1.624 53.609 52.037 -0.086 0.000 0.633 176 A CB -1.622 17.326 19.000 -0.087 0.000 0.819 176 A HN 0.279 nan 8.150 nan 0.000 0.448 177 P HA -0.086 nan 4.420 nan 0.000 0.225 177 P C 1.093 178.381 177.300 -0.020 0.000 1.148 177 P CA 0.774 63.858 63.100 -0.026 0.000 0.779 177 P CB 0.088 31.775 31.700 -0.023 0.000 0.780 178 R N -1.343 119.139 120.500 -0.031 0.000 2.393 178 R HA 0.155 4.495 4.340 -0.000 0.000 0.244 178 R C 0.332 176.614 176.300 -0.030 0.000 0.920 178 R CA -0.140 55.947 56.100 -0.022 0.000 1.076 178 R CB -1.267 29.017 30.300 -0.026 0.000 1.119 178 R HN 0.262 nan 8.270 nan 0.000 0.524 179 N N 0.560 119.230 118.700 -0.051 0.000 2.735 179 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 179 N C -1.288 174.119 175.510 -0.171 0.000 1.083 179 N CA 0.199 53.199 53.050 -0.083 0.000 0.703 179 N CB -0.442 38.030 38.487 -0.025 0.000 1.005 179 N HN -0.113 nan 8.380 nan 0.000 0.550 180 V N 2.819 122.633 119.914 -0.165 0.000 2.357 180 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 180 V C 0.561 176.521 176.094 -0.222 0.000 1.018 180 V CA -0.551 61.620 62.300 -0.215 0.000 0.841 180 V CB 1.537 33.277 31.823 -0.138 0.000 0.991 180 V HN 0.129 nan 8.190 nan 0.000 0.437 181 L N 5.664 126.712 121.223 -0.292 0.000 2.312 181 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 181 L C -0.527 176.222 176.870 -0.201 0.000 1.070 181 L CA -0.701 53.993 54.840 -0.242 0.000 0.805 181 L CB 1.563 43.455 42.059 -0.277 0.000 1.174 181 L HN 0.310 nan 8.230 nan 0.000 0.434 182 V N 3.025 122.844 119.914 -0.159 0.000 2.444 182 V HA 0.513 4.633 4.120 -0.000 0.000 0.294 182 V C -0.305 175.732 176.094 -0.095 0.000 1.022 182 V CA -0.611 61.615 62.300 -0.123 0.000 0.850 182 V CB 1.517 33.255 31.823 -0.141 0.000 0.992 182 V HN 0.776 nan 8.190 nan 0.000 0.426 183 N N 2.024 120.686 118.700 -0.063 0.000 2.697 183 N HA 0.876 5.616 4.740 -0.000 0.000 0.272 183 N C -0.834 174.677 175.510 0.001 0.000 1.381 183 N CA -0.443 52.585 53.050 -0.038 0.000 0.797 183 N CB 2.639 41.093 38.487 -0.055 0.000 1.523 183 N HN 0.760 nan 8.380 nan 0.000 0.518 184 A N 0.141 122.967 122.820 0.009 0.000 2.454 184 A HA 0.731 5.051 4.320 -0.000 0.000 0.302 184 A C -1.166 176.416 177.584 -0.005 0.000 1.079 184 A CA -0.511 51.539 52.037 0.022 0.000 0.731 184 A CB 1.328 20.357 19.000 0.048 0.000 1.299 184 A HN 0.276 nan 8.150 nan 0.000 0.413 185 V N 0.825 120.738 119.914 -0.002 0.000 2.540 185 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 185 V C 0.185 176.260 176.094 -0.032 0.000 1.035 185 V CA -0.109 62.179 62.300 -0.019 0.000 0.873 185 V CB 1.668 33.502 31.823 0.019 0.000 0.992 185 V HN 1.345 nan 8.190 nan 0.000 0.428 186 A N 7.270 130.028 122.820 -0.102 0.000 2.508 186 A HA 0.811 5.131 4.320 -0.000 0.000 0.336 186 A C -2.763 174.821 177.584 0.001 0.000 1.360 186 A CA -1.601 50.401 52.037 -0.058 0.000 0.841 186 A CB 0.495 19.368 19.000 -0.210 0.000 1.136 186 A HN 0.595 nan 8.150 nan 0.000 0.489 187 P HA 0.331 nan 4.420 nan 0.000 0.274 187 P C 0.893 178.220 177.300 0.046 0.000 1.237 187 P CA 0.153 63.282 63.100 0.048 0.000 0.793 187 P CB 1.276 33.011 31.700 0.059 0.000 0.977 188 G N 0.637 109.445 108.800 0.013 0.000 3.411 188 G HA2 0.267 4.227 3.960 -0.000 0.000 0.186 188 G HA3 0.267 4.227 3.960 -0.000 0.000 0.186 188 G C -0.870 174.052 174.900 0.036 0.000 1.766 188 G CA -0.106 44.928 45.100 -0.109 0.000 0.971 188 G HN 0.324 nan 8.290 nan 0.000 0.590 189 F N 1.388 121.371 119.950 0.055 0.000 2.390 189 F HA 0.499 5.026 4.527 -0.000 0.000 0.361 189 F C 0.039 175.825 175.800 -0.023 0.000 1.124 189 F CA -1.590 56.392 58.000 -0.030 0.000 1.149 189 F CB 0.871 39.922 39.000 0.085 0.000 1.160 189 F HN -0.128 nan 8.300 nan 0.000 0.501 190 I N 2.145 122.748 120.570 0.055 0.000 2.441 190 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 190 I C 0.156 176.193 176.117 -0.134 0.000 0.994 190 I CA -1.017 60.291 61.300 0.014 0.000 1.144 190 I CB 1.682 39.699 38.000 0.028 0.000 1.314 190 I HN 0.509 nan 8.210 nan 0.000 0.445 191 E N 4.403 124.569 120.200 -0.056 0.000 2.180 191 E HA 0.348 4.698 4.350 -0.000 0.000 0.283 191 E C -0.450 176.123 176.600 -0.044 0.000 1.061 191 E CA -0.170 56.177 56.400 -0.088 0.000 0.861 191 E CB 0.759 30.510 29.700 0.084 0.000 1.056 191 E HN 0.774 nan 8.360 nan 0.000 0.407 192 T N 0.348 114.856 114.554 -0.077 0.000 2.883 192 T HA 0.196 4.546 4.350 -0.000 0.000 0.284 192 T C 0.646 175.323 174.700 -0.038 0.000 1.041 192 T CA -0.360 61.713 62.100 -0.044 0.000 1.007 192 T CB 1.025 69.861 68.868 -0.054 0.000 1.220 192 T HN 0.410 nan 8.240 nan 0.000 0.552 193 D N 0.188 120.574 120.400 -0.024 0.000 2.310 193 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 193 D C 1.685 177.967 176.300 -0.031 0.000 0.965 193 D CA 0.747 54.736 54.000 -0.018 0.000 0.879 193 D CB -0.398 40.396 40.800 -0.010 0.000 0.921 193 D HN 0.253 nan 8.370 nan 0.000 0.510 194 M N 0.400 119.971 119.600 -0.048 0.000 2.374 194 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 194 M C 1.569 177.824 176.300 -0.075 0.000 1.067 194 M CA 0.961 56.225 55.300 -0.060 0.000 1.103 194 M CB -1.188 31.368 32.600 -0.073 0.000 1.402 194 M HN 0.038 nan 8.290 nan 0.000 0.444 195 T N 1.054 115.551 114.554 -0.095 0.000 3.025 195 T HA -0.002 4.348 4.350 -0.000 0.000 0.270 195 T C 1.853 176.528 174.700 -0.043 0.000 1.126 195 T CA 1.116 63.144 62.100 -0.119 0.000 1.105 195 T CB -0.250 68.512 68.868 -0.176 0.000 0.884 195 T HN 0.493 nan 8.240 nan 0.000 0.522 196 A N 1.394 124.200 122.820 -0.022 0.000 2.070 196 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 196 A C 2.414 180.000 177.584 0.003 0.000 1.159 196 A CA 1.298 53.336 52.037 0.002 0.000 0.656 196 A CB -0.689 18.312 19.000 0.002 0.000 0.800 196 A HN 0.544 nan 8.150 nan 0.000 0.453 197 V N -2.498 117.410 119.914 -0.010 0.000 3.623 197 V HA 0.337 4.457 4.120 -0.000 0.000 0.271 197 V C 0.499 176.595 176.094 0.003 0.000 1.248 197 V CA -0.009 62.287 62.300 -0.006 0.000 1.156 197 V CB -1.000 30.813 31.823 -0.016 0.000 0.870 197 V HN 0.306 nan 8.190 nan 0.000 0.453 198 L N 2.311 123.542 121.223 0.013 0.000 2.334 198 L HA 0.489 4.829 4.340 -0.000 0.000 0.277 198 L C 0.870 177.768 176.870 0.047 0.000 1.075 198 L CA -0.040 54.823 54.840 0.037 0.000 0.804 198 L CB 1.596 43.693 42.059 0.063 0.000 1.174 198 L HN 0.418 nan 8.230 nan 0.000 0.438 199 S N 0.750 116.474 115.700 0.040 0.000 2.576 199 S HA 0.084 4.554 4.470 -0.000 0.000 0.276 199 S C 0.896 175.524 174.600 0.047 0.000 1.339 199 S CA -0.678 57.541 58.200 0.032 0.000 1.039 199 S CB 1.241 64.450 63.200 0.015 0.000 0.902 199 S HN 0.588 nan 8.310 nan 0.000 0.516 200 E N 1.499 121.723 120.200 0.040 0.000 2.130 200 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 200 E C 1.752 178.372 176.600 0.032 0.000 0.998 200 E CA 1.632 58.058 56.400 0.044 0.000 0.806 200 E CB -0.342 29.375 29.700 0.029 0.000 0.738 200 E HN 0.954 nan 8.360 nan 0.000 0.459 201 E N -0.000 120.207 120.200 0.012 0.000 2.051 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 201 E C 2.088 178.668 176.600 -0.034 0.000 0.991 201 E CA 0.625 57.019 56.400 -0.010 0.000 0.799 201 E CB 0.036 29.726 29.700 -0.017 0.000 0.748 201 E HN 0.097 nan 8.360 nan 0.000 0.449 202 I N 1.493 122.041 120.570 -0.036 0.000 2.286 202 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 202 I C 2.164 178.244 176.117 -0.062 0.000 1.115 202 I CA 1.400 62.630 61.300 -0.117 0.000 1.392 202 I CB -0.665 37.300 38.000 -0.057 0.000 1.065 202 I HN 0.163 nan 8.210 nan 0.000 0.418 203 K N 0.051 120.530 120.400 0.132 0.000 2.057 203 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 203 K C 1.970 178.679 176.600 0.183 0.000 1.049 203 K CA 0.942 57.429 56.287 0.333 0.000 0.931 203 K CB -0.098 32.602 32.500 0.333 0.000 0.714 203 K HN 0.321 nan 8.250 nan 0.000 0.440 204 Q N 1.008 120.838 119.800 0.050 0.000 2.167 204 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 204 Q C 1.898 177.896 176.000 -0.004 0.000 0.970 204 Q CA 1.183 56.983 55.803 -0.004 0.000 0.855 204 Q CB -0.068 28.662 28.738 -0.014 0.000 0.911 204 Q HN 0.280 nan 8.270 nan 0.000 0.438 205 K N -0.266 120.105 120.400 -0.049 0.000 2.026 205 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 205 K C 2.004 178.588 176.600 -0.027 0.000 1.048 205 K CA 1.177 57.401 56.287 -0.104 0.000 0.929 205 K CB -0.062 32.284 32.500 -0.257 0.000 0.713 205 K HN 0.095 nan 8.250 nan 0.000 0.439 206 Y N 1.182 121.545 120.300 0.106 0.000 2.181 206 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 206 Y C 2.069 178.142 175.900 0.288 0.000 1.146 206 Y CA 1.307 59.525 58.100 0.197 0.000 1.164 206 Y CB -0.199 38.326 38.460 0.107 0.000 0.982 206 Y HN 0.014 nan 8.280 nan 0.000 0.515 207 K N 0.057 120.608 120.400 0.252 0.000 2.209 207 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 207 K C 1.849 178.498 176.600 0.080 0.000 1.048 207 K CA 1.515 57.823 56.287 0.035 0.000 0.940 207 K CB -0.208 32.160 32.500 -0.220 0.000 0.729 207 K HN 0.418 nan 8.250 nan 0.000 0.451 208 E N 0.882 121.136 120.200 0.090 0.000 2.265 208 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 208 E C 1.618 178.281 176.600 0.105 0.000 0.996 208 E CA 0.866 57.307 56.400 0.069 0.000 0.832 208 E CB 0.158 29.886 29.700 0.047 0.000 0.756 208 E HN 0.311 nan 8.360 nan 0.000 0.491 209 Q N -0.238 119.675 119.800 0.188 0.000 2.451 209 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 209 Q C 0.005 176.086 176.000 0.134 0.000 0.947 209 Q CA 0.301 56.219 55.803 0.192 0.000 0.937 209 Q CB 0.410 29.345 28.738 0.328 0.000 1.025 209 Q HN 0.273 nan 8.270 nan 0.000 0.511 210 I N 1.056 121.702 120.570 0.126 0.000 2.330 210 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 210 I C -1.901 174.238 176.117 0.035 0.000 1.001 210 I CA -2.232 59.112 61.300 0.073 0.000 1.193 210 I CB 1.531 39.592 38.000 0.101 0.000 1.345 210 I HN -0.186 nan 8.210 nan 0.000 0.461 211 P HA -0.136 nan 4.420 nan 0.000 0.216 211 P C 1.649 178.950 177.300 0.002 0.000 1.150 211 P CA 1.269 64.373 63.100 0.006 0.000 0.837 211 P CB 0.266 31.963 31.700 -0.005 0.000 0.786 212 L N -2.362 118.864 121.223 0.004 0.000 2.456 212 L HA 0.022 4.362 4.340 -0.000 0.000 0.224 212 L C 1.522 178.388 176.870 -0.007 0.000 1.148 212 L CA 0.950 55.791 54.840 0.002 0.000 0.825 212 L CB -1.191 40.874 42.059 0.010 0.000 0.937 212 L HN 0.177 nan 8.230 nan 0.000 0.450 213 G N 1.317 110.111 108.800 -0.011 0.000 2.153 213 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 213 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 213 G C 0.272 175.120 174.900 -0.088 0.000 0.994 213 G CA 0.673 45.750 45.100 -0.039 0.000 0.698 213 G HN 0.580 nan 8.290 nan 0.000 0.521 214 R N -2.042 118.411 120.500 -0.078 0.000 2.710 214 R HA 0.747 5.087 4.340 -0.000 0.000 0.270 214 R C -0.808 175.481 176.300 -0.019 0.000 1.021 214 R CA -1.243 54.784 56.100 -0.122 0.000 0.889 214 R CB 0.710 30.991 30.300 -0.032 0.000 1.243 214 R HN 0.024 nan 8.270 nan 0.000 0.464 215 F N 0.333 120.340 119.950 0.095 0.000 2.380 215 F HA 0.518 5.045 4.527 -0.000 0.000 0.325 215 F C 1.409 177.255 175.800 0.077 0.000 1.136 215 F CA 0.362 58.429 58.000 0.111 0.000 1.171 215 F CB 0.970 40.031 39.000 0.101 0.000 1.230 215 F HN 0.763 nan 8.300 nan 0.000 0.554 216 G N -0.018 108.953 108.800 0.284 0.000 2.477 216 G HA2 0.486 4.446 3.960 -0.000 0.000 0.304 216 G HA3 0.486 4.446 3.960 -0.000 0.000 0.304 216 G C -0.745 174.237 174.900 0.138 0.000 1.175 216 G CA -0.555 44.642 45.100 0.161 0.000 0.907 216 G HN 0.751 nan 8.290 nan 0.000 0.509 217 S N 0.506 116.264 115.700 0.096 0.000 2.654 217 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 217 S C -1.811 172.824 174.600 0.058 0.000 1.180 217 S CA -1.139 57.107 58.200 0.077 0.000 1.021 217 S CB 2.381 65.621 63.200 0.067 0.000 1.018 217 S HN 0.194 nan 8.310 nan 0.000 0.532 218 P HA -0.107 nan 4.420 nan 0.000 0.216 218 P C 1.348 178.672 177.300 0.040 0.000 1.150 218 P CA 1.208 64.331 63.100 0.037 0.000 0.837 218 P CB 0.075 31.793 31.700 0.030 0.000 0.786 219 E N 0.090 120.316 120.200 0.043 0.000 2.110 219 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 219 E C 1.703 178.328 176.600 0.042 0.000 0.988 219 E CA 1.031 57.457 56.400 0.042 0.000 0.804 219 E CB -0.209 29.519 29.700 0.046 0.000 0.745 219 E HN 0.304 nan 8.360 nan 0.000 0.458 220 E N -0.244 119.983 120.200 0.044 0.000 2.153 220 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 220 E C 2.107 178.732 176.600 0.042 0.000 0.988 220 E CA 1.099 57.523 56.400 0.041 0.000 0.811 220 E CB 0.219 29.946 29.700 0.045 0.000 0.746 220 E HN 0.178 nan 8.360 nan 0.000 0.466 221 V N 1.197 121.138 119.914 0.044 0.000 2.379 221 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 221 V C 2.331 178.452 176.094 0.046 0.000 1.044 221 V CA 1.638 63.965 62.300 0.045 0.000 1.036 221 V CB -0.586 31.263 31.823 0.043 0.000 0.664 221 V HN 0.285 nan 8.190 nan 0.000 0.453 222 A N 0.486 123.330 122.820 0.040 0.000 1.940 222 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 222 A C 2.048 179.661 177.584 0.047 0.000 1.176 222 A CA 2.080 54.139 52.037 0.036 0.000 0.631 222 A CB -0.712 18.303 19.000 0.025 0.000 0.814 222 A HN 0.575 nan 8.150 nan 0.000 0.446 223 N N 0.098 118.828 118.700 0.050 0.000 2.149 223 N HA -0.124 4.615 4.740 -0.000 0.000 0.188 223 N C 1.644 177.213 175.510 0.100 0.000 1.019 223 N CA 1.629 54.716 53.050 0.062 0.000 0.857 223 N CB -0.450 38.064 38.487 0.044 0.000 0.997 223 N HN 0.309 nan 8.380 nan 0.000 0.426 224 V N 0.355 120.326 119.914 0.095 0.000 2.453 224 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 224 V C 2.402 178.608 176.094 0.187 0.000 1.048 224 V CA 0.881 63.271 62.300 0.150 0.000 1.049 224 V CB -0.433 31.450 31.823 0.100 0.000 0.672 224 V HN 0.038 nan 8.190 nan 0.000 0.457 225 V N 0.060 120.039 119.914 0.108 0.000 2.295 225 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 225 V C 2.430 178.569 176.094 0.076 0.000 1.049 225 V CA 2.140 64.486 62.300 0.075 0.000 1.024 225 V CB -0.644 31.207 31.823 0.047 0.000 0.648 225 V HN 0.526 nan 8.190 nan 0.000 0.447 226 L N 0.075 121.351 121.223 0.089 0.000 2.012 226 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 226 L C 2.227 179.173 176.870 0.126 0.000 1.073 226 L CA 2.288 57.180 54.840 0.086 0.000 0.748 226 L CB -0.942 41.164 42.059 0.079 0.000 0.891 226 L HN 0.386 nan 8.230 nan 0.000 0.431 227 F N -0.047 119.918 119.950 0.025 0.000 2.091 227 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 227 F C 2.012 177.830 175.800 0.031 0.000 1.103 227 F CA 1.989 60.007 58.000 0.029 0.000 1.228 227 F CB -0.625 38.388 39.000 0.022 0.000 0.984 227 F HN 0.086 nan 8.300 nan 0.000 0.477 228 L N -0.578 120.496 121.223 -0.249 0.000 2.265 228 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 228 L C 2.131 178.852 176.870 -0.249 0.000 1.117 228 L CA 0.830 55.434 54.840 -0.393 0.000 0.782 228 L CB -0.778 41.188 42.059 -0.156 0.000 0.914 228 L HN 0.303 nan 8.230 nan 0.000 0.441 229 C N -1.011 118.229 119.300 -0.101 0.000 2.697 229 C HA 0.092 4.552 4.460 -0.000 0.000 0.267 229 C C 1.806 176.857 174.990 0.102 0.000 1.278 229 C CA -0.267 58.756 59.018 0.007 0.000 1.708 229 C CB -1.117 26.665 27.740 0.069 0.000 1.860 229 C HN 0.548 nan 8.230 nan 0.000 0.589 230 S N 0.484 116.189 115.700 0.009 0.000 2.713 230 S HA 0.296 4.766 4.470 -0.000 0.000 0.277 230 S C 0.744 175.389 174.600 0.075 0.000 1.168 230 S CA -0.105 58.136 58.200 0.069 0.000 0.994 230 S CB 0.692 63.933 63.200 0.067 0.000 1.054 230 S HN 0.244 nan 8.310 nan 0.000 0.555 231 E N -0.024 120.241 120.200 0.109 0.000 2.427 231 E HA 0.066 4.416 4.350 -0.000 0.000 0.196 231 E C 1.410 178.055 176.600 0.075 0.000 1.028 231 E CA 0.299 56.770 56.400 0.117 0.000 0.864 231 E CB -0.507 29.258 29.700 0.108 0.000 0.813 231 E HN 0.554 nan 8.360 nan 0.000 0.514 232 L N -0.274 120.989 121.223 0.066 0.000 2.478 232 L HA 0.005 4.344 4.340 -0.000 0.000 0.223 232 L C 1.601 178.486 176.870 0.024 0.000 1.140 232 L CA 0.886 55.803 54.840 0.129 0.000 0.842 232 L CB -0.159 42.095 42.059 0.325 0.000 0.953 232 L HN -0.054 nan 8.230 nan 0.000 0.452 233 A N -1.607 121.072 122.820 -0.236 0.000 2.594 233 A HA 0.217 4.537 4.320 -0.000 0.000 0.287 233 A C 1.907 179.398 177.584 -0.155 0.000 1.227 233 A CA 0.461 52.274 52.037 -0.373 0.000 0.952 233 A CB -0.377 18.100 19.000 -0.872 0.000 1.161 233 A HN 0.299 nan 8.150 nan 0.000 0.524 234 S N -1.314 114.369 115.700 -0.029 0.000 2.469 234 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 234 S C 1.175 175.833 174.600 0.097 0.000 0.998 234 S CA 1.280 59.492 58.200 0.021 0.000 0.957 234 S CB -0.487 62.763 63.200 0.083 0.000 0.764 234 S HN 0.571 nan 8.310 nan 0.000 0.514 235 Y N 1.408 121.681 120.300 -0.045 0.000 2.555 235 Y HA 0.540 5.090 4.550 -0.000 0.000 0.259 235 Y C -0.093 175.786 175.900 -0.035 0.000 1.179 235 Y CA -1.856 56.226 58.100 -0.031 0.000 1.230 235 Y CB 0.142 38.600 38.460 -0.003 0.000 1.146 235 Y HN 0.204 nan 8.280 nan 0.000 0.526 236 I N 0.719 121.234 120.570 -0.093 0.000 2.339 236 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 236 I C -0.007 176.008 176.117 -0.171 0.000 0.994 236 I CA -0.324 60.898 61.300 -0.130 0.000 1.191 236 I CB 1.567 39.527 38.000 -0.068 0.000 1.343 236 I HN -0.080 nan 8.210 nan 0.000 0.458 237 T N 3.384 117.829 114.554 -0.181 0.000 2.932 237 T HA 0.533 4.883 4.350 -0.000 0.000 0.318 237 T C 0.301 174.925 174.700 -0.126 0.000 1.265 237 T CA 0.310 62.315 62.100 -0.160 0.000 1.036 237 T CB 1.484 70.242 68.868 -0.183 0.000 1.209 237 T HN 0.968 nan 8.240 nan 0.000 0.484 238 G N 2.406 111.147 108.800 -0.099 0.000 2.143 238 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 238 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 238 G C -0.137 174.744 174.900 -0.032 0.000 0.991 238 G CA 0.805 45.863 45.100 -0.069 0.000 0.689 238 G HN 0.917 nan 8.290 nan 0.000 0.522 239 E N -0.407 119.776 120.200 -0.029 0.000 2.235 239 E HA 0.707 5.057 4.350 -0.000 0.000 0.265 239 E C -0.195 176.412 176.600 0.013 0.000 0.940 239 E CA -0.776 55.626 56.400 0.003 0.000 0.819 239 E CB 1.974 31.675 29.700 0.001 0.000 1.206 239 E HN 0.405 nan 8.360 nan 0.000 0.409 240 V N 4.198 124.123 119.914 0.018 0.000 2.495 240 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 240 V C -0.189 175.837 176.094 -0.113 0.000 1.031 240 V CA -0.650 61.619 62.300 -0.052 0.000 0.871 240 V CB 1.372 33.152 31.823 -0.072 0.000 0.988 240 V HN 0.648 nan 8.190 nan 0.000 0.432 241 I N 4.462 124.961 120.570 -0.119 0.000 2.362 241 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 241 I C -0.138 175.886 176.117 -0.155 0.000 0.994 241 I CA -0.534 60.732 61.300 -0.057 0.000 1.158 241 I CB 0.984 39.015 38.000 0.051 0.000 1.315 241 I HN 0.583 nan 8.210 nan 0.000 0.451 242 H N 5.852 124.892 119.070 -0.051 0.000 2.580 242 H HA 0.324 4.880 4.556 -0.000 0.000 0.322 242 H C -0.572 174.736 175.328 -0.033 0.000 1.082 242 H CA -0.304 55.704 56.048 -0.066 0.000 1.383 242 H CB 2.066 31.776 29.762 -0.086 0.000 1.450 242 H HN 0.229 nan 8.280 nan 0.000 0.505 243 V N 4.369 124.328 119.914 0.075 0.000 2.383 243 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 243 V C 0.043 176.163 176.094 0.044 0.000 1.001 243 V CA -0.700 61.629 62.300 0.048 0.000 0.828 243 V CB 0.234 32.079 31.823 0.037 0.000 1.069 243 V HN 0.802 nan 8.190 nan 0.000 0.451 244 N N 1.187 119.909 118.700 0.036 0.000 2.307 244 N HA 0.250 4.990 4.740 -0.000 0.000 0.248 244 N C 1.063 176.570 175.510 -0.005 0.000 1.322 244 N CA 0.234 53.284 53.050 0.001 0.000 0.861 244 N CB 0.915 39.388 38.487 -0.023 0.000 1.303 244 N HN 0.622 nan 8.380 nan 0.000 0.498 245 G N -0.433 108.375 108.800 0.013 0.000 2.187 245 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.261 245 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.261 245 G C 0.952 175.850 174.900 -0.004 0.000 1.000 245 G CA 0.649 45.757 45.100 0.012 0.000 0.718 245 G HN 1.564 nan 8.290 nan 0.000 0.519 246 G N -1.518 107.271 108.800 -0.018 0.000 2.176 246 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 246 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 246 G C 0.989 175.867 174.900 -0.036 0.000 0.986 246 G CA 1.124 46.203 45.100 -0.035 0.000 0.643 246 G HN 1.150 nan 8.290 nan 0.000 0.522 247 M N -1.141 118.443 119.600 -0.027 0.000 2.296 247 M HA 0.457 4.937 4.480 -0.000 0.000 0.265 247 M C 0.917 177.251 176.300 0.056 0.000 1.064 247 M CA 1.515 56.807 55.300 -0.013 0.000 1.109 247 M CB 0.003 32.544 32.600 -0.099 0.000 1.396 247 M HN 0.485 nan 8.290 nan 0.000 0.430 248 F N 0.000 119.856 119.950 -0.157 0.000 2.286 248 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 248 F CA 0.000 57.879 58.000 -0.202 0.000 1.383 248 F CB 0.000 38.874 39.000 -0.211 0.000 1.145 248 F HN 0.000 nan 8.300 nan 0.000 0.574