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 1iye_1_A DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWGAYLGAE ALEQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.126 176.600 -0.790 0.000 0.988 4 K CA 0.000 55.471 56.287 -1.360 0.000 0.838 4 K CB 0.000 31.788 32.500 -1.187 0.000 1.064 5 A N 0.996 123.290 122.820 -0.877 0.000 2.524 5 A HA 0.439 4.745 4.320 -0.024 0.000 0.303 5 A C -0.802 176.757 177.584 -0.042 0.000 1.195 5 A CA -0.448 51.489 52.037 -0.166 0.000 0.651 5 A CB 0.872 19.990 19.000 0.196 0.000 1.323 5 A HN 0.717 nan 8.150 nan 0.000 0.479 6 D N -1.127 119.325 120.400 0.087 0.000 2.240 6 D HA 0.161 4.786 4.640 -0.024 0.000 0.206 6 D C -0.555 175.618 176.300 -0.212 0.000 0.963 6 D CA 1.848 55.813 54.000 -0.059 0.000 0.863 6 D CB 0.093 40.868 40.800 -0.042 0.000 0.973 6 D HN 0.420 nan 8.370 nan 0.000 0.501 7 Y N -0.632 119.843 120.300 0.291 0.000 2.545 7 Y HA 0.514 5.050 4.550 -0.024 0.000 0.348 7 Y C -0.187 175.877 175.900 0.272 0.000 1.002 7 Y CA -0.887 57.367 58.100 0.257 0.000 1.039 7 Y CB 2.256 40.826 38.460 0.185 0.000 1.271 7 Y HN -0.343 nan 8.280 nan 0.000 0.467 8 I N 1.256 122.030 120.570 0.341 0.000 2.499 8 I HA 0.141 4.297 4.170 -0.024 0.000 0.288 8 I C -1.254 175.033 176.117 0.284 0.000 1.048 8 I CA -0.766 60.660 61.300 0.210 0.000 1.062 8 I CB 1.655 39.606 38.000 -0.082 0.000 1.238 8 I HN 0.657 nan 8.210 nan 0.000 0.426 9 W N 7.955 129.328 121.300 0.122 0.000 2.368 9 W HA 0.252 4.897 4.660 -0.024 0.000 0.316 9 W C -1.249 175.375 176.519 0.176 0.000 1.375 9 W CA 0.055 57.484 57.345 0.139 0.000 1.261 9 W CB 0.418 29.939 29.460 0.101 0.000 1.298 9 W HN 0.319 nan 8.180 nan 0.000 0.539 10 F N 8.419 128.151 119.950 -0.364 0.000 2.659 10 F HA 0.147 4.660 4.527 -0.023 0.000 0.342 10 F C 0.166 175.581 175.800 -0.643 0.000 1.168 10 F CA -1.155 56.656 58.000 -0.315 0.000 1.003 10 F CB 0.623 39.539 39.000 -0.140 0.000 1.267 10 F HN 0.429 nan 8.300 nan 0.000 0.463 11 N N 4.152 122.667 118.700 -0.308 0.000 2.727 11 N HA -0.217 4.509 4.740 -0.024 0.000 0.249 11 N C 0.751 175.850 175.510 -0.686 0.000 1.048 11 N CA 1.555 54.355 53.050 -0.415 0.000 0.714 11 N CB -1.137 37.269 38.487 -0.135 0.000 0.959 11 N HN 1.187 nan 8.380 nan 0.000 0.544 12 G N -0.974 106.929 108.800 -1.494 0.000 2.176 12 G HA2 -0.285 3.661 3.960 -0.024 0.000 0.232 12 G HA3 -0.285 3.661 3.960 -0.024 0.000 0.232 12 G C -0.290 174.295 174.900 -0.525 0.000 0.986 12 G CA 0.532 45.227 45.100 -0.675 0.000 0.643 12 G HN 0.815 nan 8.290 nan 0.000 0.522 13 E N -0.102 119.703 120.200 -0.658 0.000 2.340 13 E HA 0.727 5.063 4.350 -0.024 0.000 0.273 13 E C -0.288 176.191 176.600 -0.200 0.000 0.891 13 E CA -1.490 54.728 56.400 -0.302 0.000 0.757 13 E CB 1.198 30.778 29.700 -0.200 0.000 1.231 13 E HN -0.038 nan 8.360 nan 0.000 0.439 14 M N 2.556 122.140 119.600 -0.026 0.000 2.220 14 M HA 0.221 4.686 4.480 -0.024 0.000 0.343 14 M C -0.731 175.688 176.300 0.198 0.000 1.470 14 M CA -0.516 54.851 55.300 0.111 0.000 1.161 14 M CB 0.416 33.040 32.600 0.040 0.000 1.737 14 M HN 0.421 nan 8.290 nan 0.000 0.464 15 V N 5.696 125.759 119.914 0.247 0.000 2.435 15 V HA 0.432 4.538 4.120 -0.024 0.000 0.290 15 V C 0.493 176.739 176.094 0.255 0.000 1.030 15 V CA -1.082 61.353 62.300 0.225 0.000 0.881 15 V CB 1.518 33.443 31.823 0.171 0.000 0.983 15 V HN 0.791 nan 8.190 nan 0.000 0.445 16 R N 4.085 124.669 120.500 0.141 0.000 2.585 16 R HA -0.036 4.290 4.340 -0.024 0.000 0.275 16 R C 1.219 177.536 176.300 0.028 0.000 1.018 16 R CA -0.338 55.687 56.100 -0.124 0.000 1.072 16 R CB 0.656 30.842 30.300 -0.190 0.000 0.953 16 R HN 0.936 nan 8.270 nan 0.000 0.419 17 W N 3.235 124.449 121.300 -0.143 0.000 2.277 17 W HA -0.331 4.314 4.660 -0.024 0.000 0.327 17 W C 0.850 177.341 176.519 -0.047 0.000 1.284 17 W CA 2.536 59.843 57.345 -0.063 0.000 1.277 17 W CB -0.215 29.191 29.460 -0.089 0.000 1.141 17 W HN 0.742 nan 8.180 nan 0.000 0.482 18 E N -0.304 120.061 120.200 0.276 0.000 2.204 18 E HA -0.186 4.149 4.350 -0.024 0.000 0.195 18 E C 1.426 178.066 176.600 0.068 0.000 0.990 18 E CA 1.637 58.144 56.400 0.178 0.000 0.821 18 E CB -0.498 29.269 29.700 0.112 0.000 0.750 18 E HN 0.218 nan 8.360 nan 0.000 0.477 19 D N -0.053 120.375 120.400 0.048 0.000 2.339 19 D HA 0.086 4.711 4.640 -0.024 0.000 0.217 19 D C -0.022 176.316 176.300 0.064 0.000 1.050 19 D CA 0.203 54.229 54.000 0.043 0.000 0.856 19 D CB 0.253 41.077 40.800 0.039 0.000 0.922 19 D HN 0.079 nan 8.370 nan 0.000 0.518 20 A N 1.593 124.434 122.820 0.035 0.000 2.797 20 A HA 0.225 4.531 4.320 -0.024 0.000 0.296 20 A C 0.336 177.943 177.584 0.039 0.000 1.580 20 A CA 0.080 52.176 52.037 0.098 0.000 1.277 20 A CB -0.269 18.663 19.000 -0.112 0.000 1.101 20 A HN -0.061 nan 8.150 nan 0.000 0.562 21 K N 0.393 120.893 120.400 0.167 0.000 2.444 21 K HA 0.729 5.035 4.320 -0.024 0.000 0.252 21 K C -0.774 175.944 176.600 0.196 0.000 0.993 21 K CA -0.857 55.487 56.287 0.095 0.000 0.847 21 K CB 2.508 35.038 32.500 0.050 0.000 1.340 21 K HN 0.452 nan 8.250 nan 0.000 0.446 22 V N -2.075 117.908 119.914 0.115 0.000 3.040 22 V HA 0.433 4.539 4.120 -0.024 0.000 0.312 22 V C -0.642 175.537 176.094 0.141 0.000 1.115 22 V CA -1.027 61.382 62.300 0.182 0.000 0.998 22 V CB 1.536 33.453 31.823 0.156 0.000 1.042 22 V HN 0.830 nan 8.190 nan 0.000 0.433 23 H N 1.110 120.238 119.070 0.097 0.000 2.790 23 H HA 0.341 4.883 4.556 -0.023 0.000 0.358 23 H C 0.799 176.170 175.328 0.072 0.000 1.103 23 H CA 1.080 57.171 56.048 0.071 0.000 1.426 23 H CB 1.827 31.634 29.762 0.074 0.000 1.424 23 H HN 0.643 nan 8.280 nan 0.000 0.599 24 V N 4.795 124.429 119.914 -0.465 0.000 3.078 24 V HA -0.123 3.982 4.120 -0.024 0.000 0.265 24 V C 1.043 177.155 176.094 0.030 0.000 1.122 24 V CA 1.318 63.480 62.300 -0.229 0.000 1.141 24 V CB -0.458 31.204 31.823 -0.268 0.000 0.735 24 V HN 0.740 nan 8.190 nan 0.000 0.498 25 M N 0.039 119.694 119.600 0.093 0.000 2.493 25 M HA 0.266 4.732 4.480 -0.024 0.000 0.244 25 M C 0.815 177.223 176.300 0.180 0.000 1.182 25 M CA 0.174 55.615 55.300 0.235 0.000 0.981 25 M CB -0.630 32.158 32.600 0.315 0.000 1.551 25 M HN 0.204 nan 8.290 nan 0.000 0.476 26 S N 0.377 116.218 115.700 0.236 0.000 2.533 26 S HA 0.012 4.468 4.470 -0.024 0.000 0.282 26 S C 1.232 175.989 174.600 0.262 0.000 1.304 26 S CA -0.114 58.240 58.200 0.257 0.000 1.063 26 S CB 0.783 64.138 63.200 0.258 0.000 0.881 26 S HN 0.443 nan 8.310 nan 0.000 0.493 27 H N 3.984 123.151 119.070 0.162 0.000 2.267 27 H HA -0.237 4.305 4.556 -0.024 0.000 0.291 27 H C 2.151 177.625 175.328 0.244 0.000 1.094 27 H CA 2.540 58.709 56.048 0.201 0.000 1.227 27 H CB -0.375 29.466 29.762 0.133 0.000 1.351 27 H HN 0.765 nan 8.280 nan 0.000 0.483 28 A N 0.201 123.199 122.820 0.296 0.000 2.032 28 A HA -0.178 4.128 4.320 -0.024 0.000 0.221 28 A C 2.538 180.150 177.584 0.047 0.000 1.165 28 A CA 1.729 53.863 52.037 0.163 0.000 0.645 28 A CB -0.887 18.204 19.000 0.151 0.000 0.807 28 A HN 0.503 nan 8.150 nan 0.000 0.453 29 L N -1.731 119.523 121.223 0.051 0.000 2.217 29 L HA -0.127 4.199 4.340 -0.024 0.000 0.211 29 L C 2.263 179.021 176.870 -0.187 0.000 1.107 29 L CA 1.096 55.895 54.840 -0.069 0.000 0.783 29 L CB -0.417 41.597 42.059 -0.074 0.000 0.919 29 L HN 0.574 nan 8.230 nan 0.000 0.442 30 H N -2.713 116.160 119.070 -0.328 0.000 2.639 30 H HA 0.070 4.612 4.556 -0.023 0.000 0.267 30 H C 0.526 175.380 175.328 -0.789 0.000 0.958 30 H CA 0.614 56.280 56.048 -0.637 0.000 1.221 30 H CB 0.723 29.890 29.762 -0.992 0.000 1.446 30 H HN 0.326 nan 8.280 nan 0.000 0.512 31 Y N -0.357 119.909 120.300 -0.057 0.000 2.707 31 Y HA 0.303 4.839 4.550 -0.024 0.000 0.249 31 Y C 1.490 177.391 175.900 0.000 0.000 1.166 31 Y CA 0.029 58.087 58.100 -0.071 0.000 1.184 31 Y CB 1.135 39.471 38.460 -0.207 0.000 1.240 31 Y HN 0.197 nan 8.280 nan 0.000 0.547 32 G N 1.250 110.114 108.800 0.106 0.000 2.212 32 G HA2 -0.367 3.579 3.960 -0.024 0.000 0.267 32 G HA3 -0.367 3.579 3.960 -0.024 0.000 0.267 32 G C 0.462 175.443 174.900 0.135 0.000 1.002 32 G CA 0.894 46.057 45.100 0.106 0.000 0.729 32 G HN 0.435 nan 8.290 nan 0.000 0.517 33 T N -0.704 113.958 114.554 0.180 0.000 4.219 33 T HA 0.564 4.900 4.350 -0.024 0.000 0.263 33 T C 0.421 175.100 174.700 -0.034 0.000 1.217 33 T CA 0.477 62.685 62.100 0.179 0.000 1.145 33 T CB 0.173 69.245 68.868 0.339 0.000 1.298 33 T HN 1.558 nan 8.240 nan 0.000 0.999 34 S N 0.338 116.081 115.700 0.072 0.000 2.570 34 S HA 0.789 5.245 4.470 -0.024 0.000 0.270 34 S C -0.685 174.077 174.600 0.270 0.000 1.149 34 S CA -0.794 57.471 58.200 0.108 0.000 0.837 34 S CB 1.764 65.070 63.200 0.176 0.000 1.124 34 S HN 1.022 nan 8.310 nan 0.000 0.465 35 V N -0.326 119.774 119.914 0.309 0.000 2.876 35 V HA 1.015 5.121 4.120 -0.024 0.000 0.312 35 V C -0.771 175.539 176.094 0.359 0.000 1.085 35 V CA -1.024 61.469 62.300 0.321 0.000 0.945 35 V CB 0.719 32.726 31.823 0.308 0.000 1.017 35 V HN 1.412 nan 8.190 nan 0.000 0.428 36 F N -0.127 119.905 119.950 0.136 0.000 2.715 36 F HA 0.981 5.493 4.527 -0.024 0.000 0.318 36 F C -0.803 175.059 175.800 0.103 0.000 1.141 36 F CA -0.741 57.318 58.000 0.100 0.000 0.950 36 F CB 1.616 40.647 39.000 0.051 0.000 1.374 36 F HN 0.535 nan 8.300 nan 0.000 0.477 37 E N -0.211 120.136 120.200 0.245 0.000 2.433 37 E HA 0.607 4.942 4.350 -0.024 0.000 0.273 37 E C -1.310 175.398 176.600 0.179 0.000 0.950 37 E CA -1.013 55.464 56.400 0.128 0.000 0.796 37 E CB 2.146 31.913 29.700 0.112 0.000 1.330 37 E HN 1.035 nan 8.360 nan 0.000 0.455 38 G N 1.016 109.846 108.800 0.050 0.000 2.626 38 G HA2 0.680 4.625 3.960 -0.024 0.000 0.304 38 G HA3 0.680 4.625 3.960 -0.024 0.000 0.304 38 G C -0.650 173.935 174.900 -0.525 0.000 1.385 38 G CA -0.339 44.678 45.100 -0.137 0.000 0.957 38 G HN 0.254 nan 8.290 nan 0.000 0.504 39 I N 1.033 121.123 120.570 -0.800 0.000 2.730 39 I HA 0.571 4.727 4.170 -0.024 0.000 0.298 39 I C -0.290 175.496 176.117 -0.552 0.000 1.089 39 I CA -1.050 59.827 61.300 -0.706 0.000 1.041 39 I CB 2.949 40.604 38.000 -0.574 0.000 1.235 39 I HN 0.218 nan 8.210 nan 0.000 0.423 40 R N 2.187 122.541 120.500 -0.244 0.000 2.670 40 R HA 0.594 4.919 4.340 -0.024 0.000 0.289 40 R C -1.453 174.788 176.300 -0.097 0.000 0.965 40 R CA -0.575 55.412 56.100 -0.188 0.000 0.899 40 R CB 2.301 32.512 30.300 -0.149 0.000 1.173 40 R HN 0.703 nan 8.270 nan 0.000 0.456 41 C N 4.053 123.235 119.300 -0.197 0.000 2.351 41 C HA 0.621 5.066 4.460 -0.024 0.000 0.326 41 C C -1.061 173.825 174.990 -0.173 0.000 1.272 41 C CA -0.517 58.456 59.018 -0.076 0.000 1.650 41 C CB -0.255 27.431 27.740 -0.090 0.000 2.257 41 C HN 0.739 nan 8.230 nan 0.000 0.505 42 Y N 2.872 123.112 120.300 -0.099 0.000 2.468 42 Y HA 0.410 4.945 4.550 -0.024 0.000 0.342 42 Y C 0.552 176.408 175.900 -0.073 0.000 1.021 42 Y CA -0.427 57.541 58.100 -0.220 0.000 1.079 42 Y CB 1.012 39.034 38.460 -0.729 0.000 1.226 42 Y HN 0.600 nan 8.280 nan 0.000 0.460 43 D N 1.383 121.848 120.400 0.108 0.000 2.350 43 D HA 0.328 4.953 4.640 -0.024 0.000 0.249 43 D C -0.216 176.196 176.300 0.187 0.000 1.119 43 D CA 0.348 54.416 54.000 0.114 0.000 0.886 43 D CB 1.429 42.277 40.800 0.080 0.000 1.195 43 D HN 0.626 nan 8.370 nan 0.000 0.437 44 S N 0.967 116.781 115.700 0.189 0.000 2.776 44 S HA 0.204 4.660 4.470 -0.024 0.000 0.292 44 S C 1.031 175.749 174.600 0.196 0.000 1.187 44 S CA -0.692 57.668 58.200 0.267 0.000 0.834 44 S CB 1.140 64.494 63.200 0.257 0.000 1.199 44 S HN 0.567 nan 8.310 nan 0.000 0.514 45 H N 0.377 119.515 119.070 0.113 0.000 2.524 45 H HA 0.267 4.809 4.556 -0.024 0.000 0.282 45 H C 0.707 176.078 175.328 0.071 0.000 1.016 45 H CA 0.847 56.941 56.048 0.077 0.000 1.270 45 H CB -0.429 29.368 29.762 0.058 0.000 1.394 45 H HN 0.584 nan 8.280 nan 0.000 0.568 46 K N 0.840 121.035 120.400 -0.342 0.000 2.410 46 K HA 0.256 4.561 4.320 -0.024 0.000 0.200 46 K C 0.543 177.110 176.600 -0.055 0.000 1.023 46 K CA 0.274 56.436 56.287 -0.209 0.000 1.149 46 K CB 0.765 33.095 32.500 -0.283 0.000 0.859 46 K HN 0.500 nan 8.250 nan 0.000 0.514 47 G N 2.638 111.437 108.800 -0.001 0.000 2.681 47 G HA2 -0.205 3.740 3.960 -0.024 0.000 0.220 47 G HA3 -0.205 3.740 3.960 -0.024 0.000 0.220 47 G C -2.789 172.146 174.900 0.057 0.000 1.353 47 G CA -1.020 44.101 45.100 0.036 0.000 0.872 47 G HN 0.029 nan 8.290 nan 0.000 0.557 48 P HA 0.400 nan 4.420 nan 0.000 0.263 48 P C 0.029 177.384 177.300 0.091 0.000 1.195 48 P CA 0.889 64.032 63.100 0.072 0.000 0.762 48 P CB 0.843 32.572 31.700 0.048 0.000 0.799 49 V N 2.036 122.037 119.914 0.145 0.000 2.686 49 V HA 0.426 4.532 4.120 -0.024 0.000 0.306 49 V C -0.280 175.956 176.094 0.238 0.000 1.065 49 V CA -1.107 61.306 62.300 0.189 0.000 0.894 49 V CB 1.909 33.874 31.823 0.238 0.000 1.004 49 V HN 0.182 nan 8.190 nan 0.000 0.424 50 V N 4.877 124.898 119.914 0.179 0.000 2.461 50 V HA 0.343 4.449 4.120 -0.024 0.000 0.275 50 V C -0.040 176.236 176.094 0.303 0.000 1.047 50 V CA -0.143 62.238 62.300 0.135 0.000 0.955 50 V CB 1.038 32.777 31.823 -0.141 0.000 0.988 50 V HN 0.817 nan 8.190 nan 0.000 0.471 51 F N 6.185 126.280 119.950 0.242 0.000 2.472 51 F HA 0.388 4.901 4.527 -0.024 0.000 0.364 51 F C 1.290 177.224 175.800 0.223 0.000 1.090 51 F CA -0.721 57.449 58.000 0.283 0.000 1.188 51 F CB -0.056 39.178 39.000 0.392 0.000 1.105 51 F HN 0.610 nan 8.300 nan 0.000 0.536 52 R N 4.425 124.682 120.500 -0.404 0.000 3.225 52 R HA -0.331 3.995 4.340 -0.024 0.000 0.245 52 R C 1.213 177.564 176.300 0.085 0.000 0.928 52 R CA 1.117 57.021 56.100 -0.327 0.000 0.632 52 R CB -2.278 27.560 30.300 -0.771 0.000 1.038 52 R HN 0.941 nan 8.270 nan 0.000 0.461 53 H N 0.817 119.904 119.070 0.028 0.000 2.267 53 H HA -0.155 4.387 4.556 -0.024 0.000 0.297 53 H C 2.377 177.721 175.328 0.027 0.000 1.080 53 H CA 1.856 57.932 56.048 0.047 0.000 1.278 53 H CB 0.180 29.958 29.762 0.027 0.000 1.365 53 H HN 0.409 nan 8.280 nan 0.000 0.489 54 R N 0.461 120.982 120.500 0.035 0.000 2.096 54 R HA -0.161 4.165 4.340 -0.024 0.000 0.235 54 R C 2.050 178.325 176.300 -0.041 0.000 1.127 54 R CA 1.977 58.030 56.100 -0.079 0.000 0.968 54 R CB 0.041 30.290 30.300 -0.084 0.000 0.861 54 R HN 0.415 nan 8.270 nan 0.000 0.440 55 E N -0.853 119.325 120.200 -0.038 0.000 2.077 55 E HA -0.188 4.148 4.350 -0.024 0.000 0.193 55 E C 1.808 178.323 176.600 -0.142 0.000 0.989 55 E CA 1.747 58.079 56.400 -0.113 0.000 0.800 55 E CB -0.183 29.396 29.700 -0.202 0.000 0.746 55 E HN 0.544 nan 8.360 nan 0.000 0.452 56 H N -1.035 118.014 119.070 -0.035 0.000 2.389 56 H HA 0.002 4.544 4.556 -0.024 0.000 0.299 56 H C 1.620 176.945 175.328 -0.004 0.000 1.081 56 H CA 1.314 57.352 56.048 -0.017 0.000 1.345 56 H CB 0.148 29.911 29.762 0.001 0.000 1.393 56 H HN 0.068 nan 8.280 nan 0.000 0.520 57 M N 0.031 119.695 119.600 0.107 0.000 2.254 57 M HA -0.110 4.356 4.480 -0.024 0.000 0.265 57 M C 2.160 178.434 176.300 -0.042 0.000 1.066 57 M CA 1.137 56.451 55.300 0.024 0.000 1.123 57 M CB -0.570 31.993 32.600 -0.062 0.000 1.388 57 M HN 0.282 nan 8.290 nan 0.000 0.425 58 Q N 0.721 120.480 119.800 -0.068 0.000 2.079 58 Q HA -0.114 4.212 4.340 -0.024 0.000 0.200 58 Q C 2.107 178.112 176.000 0.007 0.000 0.974 58 Q CA 1.773 57.536 55.803 -0.066 0.000 0.840 58 Q CB -0.303 28.393 28.738 -0.071 0.000 0.898 58 Q HN 0.435 nan 8.270 nan 0.000 0.430 59 R N -0.570 119.919 120.500 -0.018 0.000 2.092 59 R HA -0.050 4.276 4.340 -0.024 0.000 0.231 59 R C 2.242 178.569 176.300 0.045 0.000 1.119 59 R CA 1.041 57.130 56.100 -0.019 0.000 0.970 59 R CB -0.329 29.921 30.300 -0.083 0.000 0.864 59 R HN 0.398 nan 8.270 nan 0.000 0.440 60 L N 0.076 121.352 121.223 0.088 0.000 2.012 60 L HA -0.238 4.088 4.340 -0.024 0.000 0.210 60 L C 2.085 179.076 176.870 0.201 0.000 1.073 60 L CA 1.851 56.776 54.840 0.141 0.000 0.748 60 L CB -0.454 41.706 42.059 0.168 0.000 0.891 60 L HN 0.362 nan 8.230 nan 0.000 0.431 61 H N 0.021 119.118 119.070 0.046 0.000 2.352 61 H HA -0.174 4.367 4.556 -0.024 0.000 0.299 61 H C 1.919 177.273 175.328 0.042 0.000 1.097 61 H CA 1.734 57.809 56.048 0.047 0.000 1.311 61 H CB -0.116 29.660 29.762 0.022 0.000 1.377 61 H HN 0.367 nan 8.280 nan 0.000 0.504 62 D N -0.753 119.732 120.400 0.140 0.000 2.117 62 D HA -0.096 4.530 4.640 -0.024 0.000 0.198 62 D C 2.270 178.601 176.300 0.051 0.000 0.982 62 D CA 1.162 55.198 54.000 0.060 0.000 0.828 62 D CB -0.313 40.497 40.800 0.016 0.000 0.967 62 D HN 0.217 nan 8.370 nan 0.000 0.464 63 S N 0.475 116.226 115.700 0.084 0.000 2.368 63 S HA -0.142 4.313 4.470 -0.024 0.000 0.225 63 S C 2.084 176.810 174.600 0.210 0.000 1.030 63 S CA 1.154 59.435 58.200 0.135 0.000 0.999 63 S CB -0.196 63.091 63.200 0.145 0.000 0.844 63 S HN 0.372 nan 8.310 nan 0.000 0.459 64 A N 1.662 124.604 122.820 0.203 0.000 1.873 64 A HA -0.119 4.187 4.320 -0.024 0.000 0.215 64 A C 2.004 179.635 177.584 0.079 0.000 1.186 64 A CA 1.854 54.041 52.037 0.249 0.000 0.616 64 A CB -0.571 18.546 19.000 0.195 0.000 0.823 64 A HN 0.481 nan 8.150 nan 0.000 0.442 65 K N -0.133 120.282 120.400 0.025 0.000 2.074 65 K HA -0.148 4.158 4.320 -0.024 0.000 0.209 65 K C 1.763 178.312 176.600 -0.086 0.000 1.048 65 K CA 1.854 58.124 56.287 -0.028 0.000 0.926 65 K CB -0.378 32.112 32.500 -0.017 0.000 0.713 65 K HN 0.507 nan 8.250 nan 0.000 0.444 66 I N -0.085 120.418 120.570 -0.112 0.000 2.264 66 I HA -0.271 3.884 4.170 -0.024 0.000 0.248 66 I C 1.336 177.191 176.117 -0.436 0.000 1.111 66 I CA 1.356 62.503 61.300 -0.255 0.000 1.382 66 I CB -0.132 37.696 38.000 -0.287 0.000 1.060 66 I HN 0.237 nan 8.210 nan 0.000 0.418 67 Y N 0.182 120.286 120.300 -0.327 0.000 2.457 67 Y HA 0.200 4.736 4.550 -0.024 0.000 0.263 67 Y C 0.758 176.320 175.900 -0.563 0.000 1.164 67 Y CA -0.241 57.505 58.100 -0.590 0.000 1.274 67 Y CB 0.207 37.931 38.460 -1.227 0.000 1.097 67 Y HN 0.011 nan 8.280 nan 0.000 0.523 68 R N -1.334 119.042 120.500 -0.207 0.000 3.770 68 R HA -0.196 4.130 4.340 -0.024 0.000 0.305 68 R C -1.213 175.121 176.300 0.055 0.000 1.184 68 R CA 0.160 56.219 56.100 -0.069 0.000 0.823 68 R CB -2.712 27.568 30.300 -0.033 0.000 1.285 68 R HN 0.070 nan 8.270 nan 0.000 0.499 69 F N 2.813 122.837 119.950 0.123 0.000 2.472 69 F HA 0.200 4.712 4.527 -0.024 0.000 0.364 69 F C -1.030 174.730 175.800 -0.066 0.000 1.090 69 F CA -2.705 55.349 58.000 0.090 0.000 1.188 69 F CB 0.033 39.113 39.000 0.134 0.000 1.105 69 F HN -0.101 nan 8.300 nan 0.000 0.536 70 P HA 0.120 nan 4.420 nan 0.000 0.271 70 P C -0.826 176.415 177.300 -0.099 0.000 1.220 70 P CA 0.044 63.063 63.100 -0.134 0.000 0.768 70 P CB 1.337 32.858 31.700 -0.299 0.000 0.848 71 V N 3.354 123.207 119.914 -0.101 0.000 2.376 71 V HA 0.101 4.207 4.120 -0.024 0.000 0.287 71 V C 1.639 177.695 176.094 -0.065 0.000 1.015 71 V CA -0.125 62.116 62.300 -0.099 0.000 0.834 71 V CB 1.090 32.778 31.823 -0.225 0.000 1.001 71 V HN 0.665 nan 8.190 nan 0.000 0.428 72 S N 3.186 118.877 115.700 -0.015 0.000 2.436 72 S HA 0.011 4.467 4.470 -0.024 0.000 0.228 72 S C 0.701 175.343 174.600 0.070 0.000 1.014 72 S CA 0.068 58.279 58.200 0.018 0.000 0.950 72 S CB -0.092 63.119 63.200 0.018 0.000 0.784 72 S HN 0.727 nan 8.310 nan 0.000 0.504 73 Q N 2.831 122.700 119.800 0.114 0.000 2.261 73 Q HA 0.535 4.860 4.340 -0.024 0.000 0.252 73 Q C 0.285 176.406 176.000 0.203 0.000 0.915 73 Q CA -0.183 55.714 55.803 0.157 0.000 0.915 73 Q CB 1.376 30.225 28.738 0.184 0.000 1.204 73 Q HN 0.509 nan 8.270 nan 0.000 0.421 74 S N 1.331 117.116 115.700 0.141 0.000 2.634 74 S HA 0.286 4.741 4.470 -0.024 0.000 0.261 74 S C 1.015 175.614 174.600 -0.001 0.000 1.271 74 S CA -0.570 57.703 58.200 0.123 0.000 0.985 74 S CB 0.441 63.670 63.200 0.049 0.000 0.968 74 S HN 0.638 nan 8.310 nan 0.000 0.568 75 I N 0.624 121.084 120.570 -0.184 0.000 2.226 75 I HA -0.152 4.003 4.170 -0.024 0.000 0.245 75 I C 1.852 177.854 176.117 -0.191 0.000 1.100 75 I CA 1.350 62.462 61.300 -0.313 0.000 1.374 75 I CB -0.414 37.368 38.000 -0.364 0.000 1.057 75 I HN 0.642 nan 8.210 nan 0.000 0.413 76 D N 0.736 121.057 120.400 -0.131 0.000 2.144 76 D HA -0.173 4.453 4.640 -0.024 0.000 0.199 76 D C 2.079 178.322 176.300 -0.095 0.000 0.984 76 D CA 1.195 55.127 54.000 -0.113 0.000 0.834 76 D CB -0.162 40.596 40.800 -0.069 0.000 0.955 76 D HN 0.436 nan 8.370 nan 0.000 0.465 77 E N 0.213 120.378 120.200 -0.058 0.000 2.072 77 E HA -0.079 4.256 4.350 -0.024 0.000 0.191 77 E C 2.359 178.889 176.600 -0.116 0.000 0.985 77 E CA 0.376 56.755 56.400 -0.035 0.000 0.801 77 E CB -0.030 29.690 29.700 0.034 0.000 0.750 77 E HN 0.258 nan 8.360 nan 0.000 0.452 78 L N 0.243 121.386 121.223 -0.133 0.000 2.141 78 L HA -0.150 4.176 4.340 -0.024 0.000 0.209 78 L C 2.510 179.266 176.870 -0.190 0.000 1.094 78 L CA 0.868 55.581 54.840 -0.212 0.000 0.763 78 L CB -0.236 41.757 42.059 -0.111 0.000 0.908 78 L HN 0.212 nan 8.230 nan 0.000 0.437 79 M N -0.741 118.747 119.600 -0.188 0.000 2.175 79 M HA -0.195 4.271 4.480 -0.024 0.000 0.264 79 M C 2.220 178.487 176.300 -0.056 0.000 1.063 79 M CA 1.494 56.651 55.300 -0.240 0.000 1.119 79 M CB -0.235 32.064 32.600 -0.502 0.000 1.377 79 M HN 0.117 nan 8.290 nan 0.000 0.415 80 E N 0.898 121.043 120.200 -0.092 0.000 2.106 80 E HA -0.098 4.237 4.350 -0.024 0.000 0.192 80 E C 1.826 178.375 176.600 -0.085 0.000 0.984 80 E CA 1.729 58.100 56.400 -0.048 0.000 0.806 80 E CB -0.133 29.550 29.700 -0.029 0.000 0.750 80 E HN 0.372 nan 8.360 nan 0.000 0.458 81 A N 0.273 122.952 122.820 -0.235 0.000 1.902 81 A HA -0.200 4.106 4.320 -0.024 0.000 0.217 81 A C 2.641 180.003 177.584 -0.369 0.000 1.181 81 A CA 1.509 53.243 52.037 -0.506 0.000 0.623 81 A CB -1.365 16.813 19.000 -1.371 0.000 0.818 81 A HN 0.562 nan 8.150 nan 0.000 0.443 82 C N -0.309 118.847 119.300 -0.240 0.000 2.432 82 C HA -0.064 4.381 4.460 -0.024 0.000 0.277 82 C C 2.823 177.774 174.990 -0.065 0.000 1.249 82 C CA 1.376 60.316 59.018 -0.130 0.000 1.725 82 C CB -1.306 26.409 27.740 -0.041 0.000 2.028 82 C HN 0.632 nan 8.230 nan 0.000 0.477 83 R N 0.328 120.833 120.500 0.009 0.000 2.115 83 R HA -0.089 4.236 4.340 -0.024 0.000 0.230 83 R C 1.760 178.069 176.300 0.016 0.000 1.111 83 R CA 1.821 57.934 56.100 0.022 0.000 0.976 83 R CB -0.370 29.970 30.300 0.066 0.000 0.870 83 R HN 0.590 nan 8.270 nan 0.000 0.445 84 D N -0.033 120.374 120.400 0.012 0.000 2.117 84 D HA -0.134 4.491 4.640 -0.024 0.000 0.198 84 D C 1.967 178.309 176.300 0.070 0.000 0.982 84 D CA 1.451 55.479 54.000 0.046 0.000 0.828 84 D CB -0.172 40.676 40.800 0.079 0.000 0.967 84 D HN 0.177 nan 8.370 nan 0.000 0.464 85 V N -0.769 119.189 119.914 0.074 0.000 2.667 85 V HA -0.106 3.999 4.120 -0.024 0.000 0.252 85 V C 2.232 178.384 176.094 0.098 0.000 1.065 85 V CA 0.925 63.301 62.300 0.127 0.000 1.083 85 V CB -0.731 31.185 31.823 0.156 0.000 0.692 85 V HN 0.102 nan 8.190 nan 0.000 0.468 86 I N 0.269 120.865 120.570 0.044 0.000 2.252 86 I HA -0.146 4.009 4.170 -0.024 0.000 0.245 86 I C 3.074 179.221 176.117 0.050 0.000 1.102 86 I CA 1.787 63.105 61.300 0.031 0.000 1.385 86 I CB -0.345 37.649 38.000 -0.009 0.000 1.064 86 I HN 0.232 nan 8.210 nan 0.000 0.414 87 R N 0.526 121.053 120.500 0.046 0.000 2.093 87 R HA -0.127 4.199 4.340 -0.024 0.000 0.224 87 R C 2.254 178.583 176.300 0.050 0.000 1.101 87 R CA 0.799 56.925 56.100 0.044 0.000 0.979 87 R CB -0.295 30.026 30.300 0.034 0.000 0.877 87 R HN 0.066 nan 8.270 nan 0.000 0.441 88 K N 1.210 121.641 120.400 0.052 0.000 2.211 88 K HA -0.084 4.222 4.320 -0.024 0.000 0.204 88 K C 1.197 177.860 176.600 0.104 0.000 1.047 88 K CA 1.329 57.630 56.287 0.024 0.000 0.935 88 K CB -0.017 32.478 32.500 -0.008 0.000 0.728 88 K HN 0.064 nan 8.250 nan 0.000 0.452 89 N N 1.030 119.821 118.700 0.152 0.000 2.270 89 N HA 0.034 4.760 4.740 -0.024 0.000 0.198 89 N C -0.847 174.738 175.510 0.126 0.000 1.117 89 N CA 0.305 53.470 53.050 0.192 0.000 0.845 89 N CB -0.075 38.539 38.487 0.211 0.000 0.980 89 N HN 0.286 nan 8.380 nan 0.000 0.486 90 N N 0.314 119.069 118.700 0.092 0.000 2.740 90 N HA -0.180 4.546 4.740 -0.024 0.000 0.248 90 N C -1.144 174.401 175.510 0.059 0.000 1.062 90 N CA 0.242 53.332 53.050 0.067 0.000 0.704 90 N CB -1.173 37.354 38.487 0.066 0.000 0.968 90 N HN 0.256 nan 8.380 nan 0.000 0.547 91 L N -0.363 120.893 121.223 0.056 0.000 2.331 91 L HA 0.469 4.794 4.340 -0.024 0.000 0.275 91 L C 1.709 178.597 176.870 0.029 0.000 1.022 91 L CA -0.409 54.457 54.840 0.043 0.000 0.812 91 L CB 1.623 43.709 42.059 0.045 0.000 1.257 91 L HN 0.263 nan 8.230 nan 0.000 0.435 92 T N -3.755 110.813 114.554 0.022 0.000 2.999 92 T HA 0.118 4.454 4.350 -0.024 0.000 0.247 92 T C 0.555 175.259 174.700 0.005 0.000 1.012 92 T CA 0.223 62.336 62.100 0.022 0.000 1.048 92 T CB 0.359 69.244 68.868 0.029 0.000 1.020 92 T HN 0.534 nan 8.240 nan 0.000 0.478 93 S N 0.412 116.104 115.700 -0.013 0.000 2.536 93 S HA 0.897 5.353 4.470 -0.024 0.000 0.287 93 S C -0.710 173.852 174.600 -0.062 0.000 1.101 93 S CA -0.269 57.892 58.200 -0.065 0.000 0.950 93 S CB 2.079 65.236 63.200 -0.073 0.000 1.056 93 S HN 1.284 nan 8.310 nan 0.000 0.481 94 A N 1.160 123.912 122.820 -0.114 0.000 2.452 94 A HA 0.594 4.900 4.320 -0.024 0.000 0.294 94 A C -2.281 175.238 177.584 -0.109 0.000 1.010 94 A CA -0.833 51.161 52.037 -0.071 0.000 0.613 94 A CB 0.114 19.076 19.000 -0.063 0.000 1.363 94 A HN 1.414 nan 8.150 nan 0.000 0.463 95 Y N 0.359 120.503 120.300 -0.259 0.000 2.341 95 Y HA 0.708 5.245 4.550 -0.022 0.000 0.337 95 Y C -0.886 174.685 175.900 -0.548 0.000 1.014 95 Y CA -0.701 57.217 58.100 -0.302 0.000 1.111 95 Y CB 1.065 39.449 38.460 -0.126 0.000 1.194 95 Y HN 0.551 nan 8.280 nan 0.000 0.462 96 I N 6.049 126.124 120.570 -0.826 0.000 2.404 96 I HA 0.432 4.588 4.170 -0.024 0.000 0.293 96 I C -0.760 175.018 176.117 -0.565 0.000 0.992 96 I CA -0.713 60.246 61.300 -0.569 0.000 1.149 96 I CB 1.742 39.498 38.000 -0.406 0.000 1.315 96 I HN 0.468 nan 8.210 nan 0.000 0.446 97 R N 7.281 127.649 120.500 -0.219 0.000 2.363 97 R HA 0.596 4.921 4.340 -0.024 0.000 0.297 97 R C -2.953 173.372 176.300 0.041 0.000 1.208 97 R CA -2.208 53.892 56.100 0.000 0.000 1.121 97 R CB 0.797 31.215 30.300 0.196 0.000 1.124 97 R HN 0.226 nan 8.270 nan 0.000 0.561 98 P HA 0.260 nan 4.420 nan 0.000 0.284 98 P C -1.265 176.141 177.300 0.177 0.000 1.253 98 P CA -0.531 62.623 63.100 0.090 0.000 0.800 98 P CB 1.147 32.885 31.700 0.064 0.000 0.961 99 L N 4.269 125.605 121.223 0.188 0.000 2.482 99 L HA 0.502 4.827 4.340 -0.024 0.000 0.269 99 L C -1.381 175.672 176.870 0.304 0.000 0.967 99 L CA -0.567 54.419 54.840 0.243 0.000 0.851 99 L CB 1.109 43.247 42.059 0.132 0.000 1.242 99 L HN 0.342 nan 8.230 nan 0.000 0.404 100 I N 5.928 126.664 120.570 0.277 0.000 2.339 100 I HA 0.421 4.576 4.170 -0.024 0.000 0.290 100 I C -0.722 175.504 176.117 0.183 0.000 0.994 100 I CA -0.588 60.818 61.300 0.177 0.000 1.191 100 I CB 1.352 39.432 38.000 0.134 0.000 1.343 100 I HN 0.446 nan 8.210 nan 0.000 0.458 101 F N 4.448 124.364 119.950 -0.056 0.000 2.613 101 F HA 0.680 5.193 4.527 -0.023 0.000 0.310 101 F C -1.021 174.707 175.800 -0.120 0.000 1.085 101 F CA -1.253 56.671 58.000 -0.127 0.000 0.945 101 F CB 0.755 39.720 39.000 -0.059 0.000 1.298 101 F HN -0.047 nan 8.300 nan 0.000 0.455 102 V N 3.077 122.954 119.914 -0.062 0.000 2.508 102 V HA 0.501 4.607 4.120 -0.024 0.000 0.281 102 V C 0.790 176.996 176.094 0.187 0.000 1.041 102 V CA 0.533 62.810 62.300 -0.038 0.000 1.016 102 V CB 0.254 32.014 31.823 -0.104 0.000 0.984 102 V HN 1.118 nan 8.190 nan 0.000 0.478 103 G N 2.787 111.638 108.800 0.084 0.000 2.829 103 G HA2 0.140 4.086 3.960 -0.024 0.000 0.173 103 G HA3 0.140 4.086 3.960 -0.024 0.000 0.173 103 G C -0.165 174.858 174.900 0.205 0.000 1.476 103 G CA -0.316 44.919 45.100 0.225 0.000 1.072 103 G HN 0.615 nan 8.290 nan 0.000 0.577 104 D N 0.754 121.262 120.400 0.180 0.000 2.441 104 D HA 0.166 4.792 4.640 -0.024 0.000 0.243 104 D C 1.205 177.548 176.300 0.072 0.000 1.257 104 D CA -0.133 53.950 54.000 0.139 0.000 1.027 104 D CB 0.352 41.224 40.800 0.120 0.000 1.084 104 D HN 0.174 nan 8.370 nan 0.000 0.514 105 V N 0.825 120.775 119.914 0.060 0.000 3.346 105 V HA 0.603 4.708 4.120 -0.024 0.000 0.309 105 V C 0.737 176.832 176.094 0.002 0.000 1.457 105 V CA 0.244 62.545 62.300 0.003 0.000 1.069 105 V CB -0.010 31.762 31.823 -0.086 0.000 0.944 105 V HN 0.551 nan 8.190 nan 0.000 0.449 106 G N 0.590 109.417 108.800 0.045 0.000 2.570 106 G HA2 0.083 4.029 3.960 -0.024 0.000 0.686 106 G HA3 0.083 4.029 3.960 -0.024 0.000 0.686 106 G C -0.855 174.103 174.900 0.096 0.000 1.257 106 G CA -0.470 44.657 45.100 0.044 0.000 0.846 106 G HN 0.199 nan 8.290 nan 0.000 0.627 107 M N 0.417 120.060 119.600 0.071 0.000 2.197 107 M HA 0.650 5.115 4.480 -0.024 0.000 0.305 107 M C 1.110 177.482 176.300 0.120 0.000 1.162 107 M CA 0.944 56.314 55.300 0.118 0.000 1.099 107 M CB 0.306 32.945 32.600 0.065 0.000 1.430 107 M HN 2.629 nan 8.290 nan 0.000 0.481 108 G N 0.217 109.101 108.800 0.140 0.000 3.434 108 G HA2 -0.043 3.902 3.960 -0.024 0.000 0.686 108 G HA3 -0.043 3.902 3.960 -0.024 0.000 0.686 108 G C 0.190 174.924 174.900 -0.277 0.000 1.099 108 G CA -0.262 44.818 45.100 -0.033 0.000 0.931 108 G HN 0.759 nan 8.290 nan 0.000 0.520 109 V N 2.267 121.795 119.914 -0.643 0.000 2.363 109 V HA -0.173 3.933 4.120 -0.024 0.000 0.254 109 V C 1.435 177.412 176.094 -0.196 0.000 1.074 109 V CA 2.772 64.602 62.300 -0.784 0.000 1.069 109 V CB -0.492 31.045 31.823 -0.477 0.000 0.659 109 V HN 0.733 nan 8.190 nan 0.000 0.455 110 N N 1.221 119.839 118.700 -0.137 0.000 2.406 110 N HA 0.359 5.085 4.740 -0.024 0.000 0.251 110 N C -2.695 172.698 175.510 -0.194 0.000 1.069 110 N CA -1.022 51.962 53.050 -0.110 0.000 0.947 110 N CB 1.075 39.525 38.487 -0.062 0.000 1.111 110 N HN 0.388 nan 8.380 nan 0.000 0.497 111 P HA 0.113 nan 4.420 nan 0.000 0.269 111 P C -2.378 174.734 177.300 -0.313 0.000 1.209 111 P CA -0.918 61.810 63.100 -0.620 0.000 0.776 111 P CB 0.007 30.850 31.700 -1.428 0.000 0.876 112 P HA 0.080 nan 4.420 nan 0.000 0.268 112 P C -0.541 176.811 177.300 0.087 0.000 1.205 112 P CA -0.121 62.958 63.100 -0.034 0.000 0.771 112 P CB 0.431 32.120 31.700 -0.018 0.000 0.858 113 A N 2.409 125.280 122.820 0.084 0.000 2.561 113 A HA 0.365 4.670 4.320 -0.024 0.000 0.234 113 A C 1.527 179.181 177.584 0.117 0.000 1.055 113 A CA 0.789 52.895 52.037 0.114 0.000 0.756 113 A CB -1.332 17.704 19.000 0.060 0.000 0.986 113 A HN 0.992 nan 8.150 nan 0.000 0.505 114 G N 0.445 109.307 108.800 0.104 0.000 2.143 114 G HA2 -0.263 3.682 3.960 -0.024 0.000 0.249 114 G HA3 -0.263 3.682 3.960 -0.024 0.000 0.249 114 G C 0.125 175.054 174.900 0.049 0.000 0.981 114 G CA 0.804 45.928 45.100 0.041 0.000 0.665 114 G HN 2.136 nan 8.290 nan 0.000 0.528 115 Y N 0.795 121.081 120.300 -0.024 0.000 2.330 115 Y HA 0.731 5.267 4.550 -0.024 0.000 0.341 115 Y C 0.479 176.359 175.900 -0.034 0.000 1.278 115 Y CA -0.328 57.750 58.100 -0.037 0.000 1.453 115 Y CB 0.865 39.291 38.460 -0.057 0.000 1.342 115 Y HN 0.141 nan 8.280 nan 0.000 0.590 116 S N 0.129 115.793 115.700 -0.060 0.000 2.634 116 S HA 0.555 5.011 4.470 -0.024 0.000 0.296 116 S C -0.715 173.845 174.600 -0.066 0.000 1.104 116 S CA -0.617 57.484 58.200 -0.166 0.000 0.920 116 S CB 1.675 64.822 63.200 -0.088 0.000 1.111 116 S HN 0.937 nan 8.310 nan 0.000 0.493 117 T N -0.791 113.685 114.554 -0.130 0.000 2.925 117 T HA 0.647 4.982 4.350 -0.024 0.000 0.285 117 T C -0.912 173.644 174.700 -0.240 0.000 1.021 117 T CA -0.834 61.168 62.100 -0.163 0.000 1.042 117 T CB 0.872 69.644 68.868 -0.159 0.000 1.037 117 T HN 0.392 nan 8.240 nan 0.000 0.481 118 D N 0.140 120.223 120.400 -0.528 0.000 2.229 118 D HA 0.591 5.216 4.640 -0.024 0.000 0.249 118 D C -0.789 175.224 176.300 -0.478 0.000 1.027 118 D CA -0.307 53.361 54.000 -0.554 0.000 0.923 118 D CB 1.496 41.727 40.800 -0.947 0.000 1.174 118 D HN 0.452 nan 8.370 nan 0.000 0.443 119 V N 2.353 122.238 119.914 -0.049 0.000 2.686 119 V HA 0.470 4.576 4.120 -0.024 0.000 0.306 119 V C -0.779 175.494 176.094 0.299 0.000 1.065 119 V CA -0.692 61.716 62.300 0.180 0.000 0.894 119 V CB 1.700 33.727 31.823 0.339 0.000 1.004 119 V HN 0.400 nan 8.190 nan 0.000 0.424 120 I N 4.642 125.372 120.570 0.267 0.000 2.740 120 I HA 0.618 4.774 4.170 -0.024 0.000 0.303 120 I C -0.602 175.653 176.117 0.230 0.000 1.044 120 I CA -0.539 60.861 61.300 0.167 0.000 1.064 120 I CB 2.096 40.042 38.000 -0.089 0.000 1.249 120 I HN 0.473 nan 8.210 nan 0.000 0.433 121 I N 5.367 126.088 120.570 0.252 0.000 2.563 121 I HA 0.514 4.670 4.170 -0.024 0.000 0.281 121 I C -0.724 175.472 176.117 0.131 0.000 1.110 121 I CA -0.471 60.913 61.300 0.141 0.000 1.073 121 I CB 1.500 39.526 38.000 0.044 0.000 1.215 121 I HN 0.581 nan 8.210 nan 0.000 0.460 122 A N 4.776 127.647 122.820 0.085 0.000 2.317 122 A HA 0.948 5.254 4.320 -0.024 0.000 0.327 122 A C -0.391 177.274 177.584 0.136 0.000 1.178 122 A CA -0.424 51.708 52.037 0.159 0.000 0.817 122 A CB 1.392 20.477 19.000 0.142 0.000 1.189 122 A HN 0.748 nan 8.150 nan 0.000 0.489 123 A N 1.665 124.609 122.820 0.207 0.000 2.371 123 A HA 0.955 5.261 4.320 -0.024 0.000 0.311 123 A C -0.788 176.908 177.584 0.187 0.000 1.068 123 A CA -0.501 51.529 52.037 -0.011 0.000 0.744 123 A CB 0.556 19.559 19.000 0.004 0.000 1.239 123 A HN 1.871 nan 8.150 nan 0.000 0.435 124 F N -0.802 119.235 119.950 0.144 0.000 2.770 124 F HA 0.706 5.218 4.527 -0.024 0.000 0.313 124 F C -3.493 172.367 175.800 0.100 0.000 1.154 124 F CA -2.617 55.437 58.000 0.089 0.000 0.923 124 F CB 0.617 39.640 39.000 0.037 0.000 1.301 124 F HN 0.252 nan 8.300 nan 0.000 0.449 125 P HA 0.164 nan 4.420 nan 0.000 0.276 125 P C -1.509 176.065 177.300 0.457 0.000 1.230 125 P CA 0.509 63.764 63.100 0.257 0.000 0.776 125 P CB 0.427 32.223 31.700 0.159 0.000 0.888 126 W N 3.385 124.775 121.300 0.151 0.000 3.132 126 W HA 0.504 5.150 4.660 -0.024 0.000 0.337 126 W C -0.093 176.464 176.519 0.064 0.000 1.082 126 W CA -0.560 56.869 57.345 0.140 0.000 1.242 126 W CB 1.458 31.000 29.460 0.137 0.000 1.354 126 W HN 0.446 nan 8.180 nan 0.000 0.461 127 G N 2.265 111.141 108.800 0.127 0.000 2.653 127 G HA2 0.441 4.386 3.960 -0.024 0.000 0.265 127 G HA3 0.441 4.386 3.960 -0.024 0.000 0.265 127 G C -0.216 174.585 174.900 -0.166 0.000 1.237 127 G CA -0.239 44.846 45.100 -0.025 0.000 0.946 127 G HN 0.895 nan 8.290 nan 0.000 0.522 128 A N -0.723 122.041 122.820 -0.093 0.000 2.561 128 A HA 0.105 4.411 4.320 -0.024 0.000 0.251 128 A C 1.003 178.497 177.584 -0.150 0.000 1.062 128 A CA 0.081 52.073 52.037 -0.075 0.000 0.761 128 A CB -0.301 18.688 19.000 -0.019 0.000 0.986 128 A HN 0.834 nan 8.150 nan 0.000 0.510 129 Y N 2.662 122.765 120.300 -0.327 0.000 2.139 129 Y HA -0.211 4.327 4.550 -0.020 0.000 0.282 129 Y C 1.401 177.171 175.900 -0.218 0.000 1.179 129 Y CA 2.554 60.413 58.100 -0.401 0.000 1.161 129 Y CB 0.012 38.287 38.460 -0.308 0.000 0.970 129 Y HN 0.584 nan 8.280 nan 0.000 0.511 130 L N -0.411 120.761 121.223 -0.085 0.000 2.769 130 L HA 0.406 4.732 4.340 -0.024 0.000 0.240 130 L C 0.444 177.271 176.870 -0.073 0.000 1.163 130 L CA 0.204 54.980 54.840 -0.108 0.000 0.962 130 L CB -0.125 41.940 42.059 0.010 0.000 1.258 130 L HN 0.296 nan 8.230 nan 0.000 0.513 131 G N -1.066 107.687 108.800 -0.078 0.000 2.348 131 G HA2 0.118 4.064 3.960 -0.024 0.000 0.606 131 G HA3 0.118 4.064 3.960 -0.024 0.000 0.606 131 G C 0.203 175.084 174.900 -0.032 0.000 1.466 131 G CA -0.395 44.674 45.100 -0.051 0.000 0.950 131 G HN -0.083 nan 8.290 nan 0.000 0.657 132 A N -0.359 122.444 122.820 -0.028 0.000 2.121 132 A HA 0.233 4.539 4.320 -0.024 0.000 0.218 132 A C 1.579 179.155 177.584 -0.013 0.000 1.154 132 A CA 2.218 54.242 52.037 -0.021 0.000 0.679 132 A CB -0.110 18.879 19.000 -0.019 0.000 0.795 132 A HN 0.590 nan 8.150 nan 0.000 0.458 133 E N -1.192 119.004 120.200 -0.007 0.000 2.601 133 E HA 0.313 4.649 4.350 -0.024 0.000 0.219 133 E C 1.713 178.320 176.600 0.013 0.000 0.964 133 E CA 0.641 57.041 56.400 0.000 0.000 1.050 133 E CB -0.181 29.520 29.700 0.001 0.000 1.068 133 E HN 0.470 nan 8.360 nan 0.000 0.496 134 A N 1.731 124.561 122.820 0.017 0.000 1.851 134 A HA -0.176 4.129 4.320 -0.024 0.000 0.216 134 A C 2.238 179.854 177.584 0.053 0.000 1.195 134 A CA 1.336 53.395 52.037 0.037 0.000 0.622 134 A CB -0.811 18.212 19.000 0.038 0.000 0.831 134 A HN 0.213 nan 8.150 nan 0.000 0.444 135 L N -0.977 120.280 121.223 0.056 0.000 2.079 135 L HA -0.225 4.101 4.340 -0.024 0.000 0.210 135 L C 2.551 179.452 176.870 0.052 0.000 1.081 135 L CA 1.754 56.640 54.840 0.077 0.000 0.752 135 L CB -0.632 41.481 42.059 0.090 0.000 0.896 135 L HN 0.355 nan 8.230 nan 0.000 0.433 136 E N -0.196 120.019 120.200 0.025 0.000 2.060 136 E HA -0.124 4.211 4.350 -0.024 0.000 0.189 136 E C 2.071 178.686 176.600 0.024 0.000 0.974 136 E CA 0.927 57.336 56.400 0.015 0.000 0.808 136 E CB -0.053 29.646 29.700 -0.002 0.000 0.768 136 E HN 0.458 nan 8.360 nan 0.000 0.453 137 Q N -0.442 119.374 119.800 0.027 0.000 2.352 137 Q HA 0.294 4.620 4.340 -0.024 0.000 0.212 137 Q C 0.253 176.280 176.000 0.045 0.000 0.888 137 Q CA 0.256 56.078 55.803 0.031 0.000 0.934 137 Q CB 1.250 30.002 28.738 0.023 0.000 1.093 137 Q HN 0.233 nan 8.270 nan 0.000 0.523 138 G N 1.760 110.593 108.800 0.055 0.000 2.757 138 G HA2 -0.160 3.785 3.960 -0.024 0.000 0.638 138 G HA3 -0.160 3.785 3.960 -0.024 0.000 0.638 138 G C -0.732 174.212 174.900 0.073 0.000 1.344 138 G CA -0.322 44.822 45.100 0.074 0.000 0.855 138 G HN 0.282 nan 8.290 nan 0.000 0.537 139 I N -3.562 117.062 120.570 0.091 0.000 3.074 139 I HA 0.789 4.945 4.170 -0.024 0.000 0.310 139 I C -1.013 175.175 176.117 0.118 0.000 1.153 139 I CA -1.380 59.975 61.300 0.093 0.000 0.993 139 I CB 2.330 40.386 38.000 0.093 0.000 1.237 139 I HN 0.415 nan 8.210 nan 0.000 0.443 140 D N 3.214 123.696 120.400 0.137 0.000 2.274 140 D HA 0.602 5.228 4.640 -0.024 0.000 0.239 140 D C -0.415 176.049 176.300 0.274 0.000 1.104 140 D CA -0.001 54.122 54.000 0.206 0.000 0.840 140 D CB 1.908 42.825 40.800 0.195 0.000 1.100 140 D HN 0.880 nan 8.370 nan 0.000 0.477 141 A N 2.651 125.599 122.820 0.213 0.000 2.299 141 A HA 0.777 5.083 4.320 -0.024 0.000 0.332 141 A C -0.440 177.086 177.584 -0.097 0.000 1.131 141 A CA -0.731 51.369 52.037 0.104 0.000 0.844 141 A CB 1.741 20.786 19.000 0.074 0.000 1.251 141 A HN 0.603 nan 8.150 nan 0.000 0.486 142 M N 1.501 120.933 119.600 -0.281 0.000 2.386 142 M HA 0.479 4.945 4.480 -0.024 0.000 0.293 142 M C -1.771 174.405 176.300 -0.206 0.000 1.120 142 M CA -0.631 54.348 55.300 -0.535 0.000 0.909 142 M CB 1.890 33.855 32.600 -1.058 0.000 1.661 142 M HN 0.398 nan 8.290 nan 0.000 0.452 143 V N 3.300 123.140 119.914 -0.123 0.000 2.455 143 V HA 0.183 4.289 4.120 -0.024 0.000 0.273 143 V C 0.466 176.544 176.094 -0.027 0.000 1.045 143 V CA -0.058 62.216 62.300 -0.043 0.000 0.976 143 V CB 1.031 32.849 31.823 -0.009 0.000 0.993 143 V HN 0.930 nan 8.190 nan 0.000 0.475 144 S N 3.595 119.299 115.700 0.007 0.000 2.593 144 S HA 0.116 4.571 4.470 -0.024 0.000 0.269 144 S C 1.358 175.988 174.600 0.049 0.000 1.334 144 S CA 0.038 58.273 58.200 0.059 0.000 1.015 144 S CB 1.032 64.303 63.200 0.119 0.000 0.912 144 S HN 1.042 nan 8.310 nan 0.000 0.541 145 S N 2.107 117.832 115.700 0.041 0.000 2.575 145 S HA 0.196 4.651 4.470 -0.024 0.000 0.215 145 S C -0.366 174.091 174.600 -0.237 0.000 0.966 145 S CA -0.636 57.500 58.200 -0.106 0.000 0.911 145 S CB -0.276 62.823 63.200 -0.168 0.000 0.780 145 S HN 0.644 nan 8.310 nan 0.000 0.514 146 W N 2.182 123.475 121.300 -0.012 0.000 2.520 146 W HA 0.572 5.215 4.660 -0.029 0.000 0.323 146 W C -0.264 176.245 176.519 -0.016 0.000 1.062 146 W CA -0.900 56.438 57.345 -0.012 0.000 1.215 146 W CB 0.818 30.271 29.460 -0.011 0.000 1.340 146 W HN 0.064 nan 8.180 nan 0.000 0.516 147 N N 1.830 120.652 118.700 0.204 0.000 2.482 147 N HA 0.438 5.164 4.740 -0.024 0.000 0.279 147 N C -0.132 175.447 175.510 0.115 0.000 1.182 147 N CA -0.969 52.148 53.050 0.112 0.000 0.969 147 N CB 0.841 39.358 38.487 0.050 0.000 1.201 147 N HN 0.109 nan 8.380 nan 0.000 0.523 148 R N 0.701 121.241 120.500 0.067 0.000 2.615 148 R HA 0.350 4.676 4.340 -0.024 0.000 0.270 148 R C -0.115 176.211 176.300 0.044 0.000 1.081 148 R CA -0.558 55.569 56.100 0.045 0.000 1.154 148 R CB 0.453 30.770 30.300 0.028 0.000 1.063 148 R HN 0.681 nan 8.270 nan 0.000 0.519 149 A N 1.484 124.323 122.820 0.031 0.000 2.565 149 A HA 0.266 4.572 4.320 -0.024 0.000 0.237 149 A C 0.396 178.001 177.584 0.035 0.000 1.053 149 A CA 0.371 52.430 52.037 0.036 0.000 0.755 149 A CB 0.022 19.040 19.000 0.029 0.000 0.980 149 A HN 0.783 nan 8.150 nan 0.000 0.506 150 A N 4.233 127.076 122.820 0.037 0.000 2.366 150 A HA 0.587 4.893 4.320 -0.024 0.000 0.249 150 A C -2.196 175.406 177.584 0.030 0.000 1.084 150 A CA -1.283 50.773 52.037 0.033 0.000 0.794 150 A CB -0.482 18.536 19.000 0.030 0.000 1.034 150 A HN 0.671 nan 8.150 nan 0.000 0.491 151 P HA 0.092 nan 4.420 nan 0.000 0.267 151 P C 0.222 177.533 177.300 0.018 0.000 1.200 151 P CA 0.674 63.788 63.100 0.025 0.000 0.772 151 P CB 0.237 31.953 31.700 0.027 0.000 0.855 152 N N -0.452 118.253 118.700 0.010 0.000 2.741 152 N HA -0.191 4.535 4.740 -0.024 0.000 0.250 152 N C 0.493 176.009 175.510 0.009 0.000 1.115 152 N CA 1.638 54.689 53.050 0.002 0.000 0.724 152 N CB -1.280 37.209 38.487 0.002 0.000 1.090 152 N HN 0.555 nan 8.380 nan 0.000 0.558 153 T N -2.926 111.640 114.554 0.020 0.000 3.391 153 T HA 0.344 4.679 4.350 -0.024 0.000 0.233 153 T C 0.972 175.700 174.700 0.048 0.000 0.960 153 T CA 0.425 62.546 62.100 0.035 0.000 1.342 153 T CB -0.044 68.849 68.868 0.042 0.000 1.124 153 T HN 0.360 nan 8.240 nan 0.000 0.396 154 I N 0.762 121.367 120.570 0.060 0.000 2.436 154 I HA 0.650 4.806 4.170 -0.024 0.000 0.289 154 I C -3.240 172.913 176.117 0.060 0.000 1.010 154 I CA -3.129 58.231 61.300 0.100 0.000 1.098 154 I CB 1.897 39.983 38.000 0.143 0.000 1.266 154 I HN -0.075 nan 8.210 nan 0.000 0.434 155 P HA 0.084 nan 4.420 nan 0.000 0.262 155 P C 0.810 178.124 177.300 0.024 0.000 1.199 155 P CA -0.026 63.063 63.100 -0.018 0.000 0.763 155 P CB 0.637 32.269 31.700 -0.112 0.000 0.790 156 T N -0.556 114.002 114.554 0.007 0.000 3.107 156 T HA 0.183 4.519 4.350 -0.024 0.000 0.249 156 T C 1.409 176.088 174.700 -0.035 0.000 1.096 156 T CA 0.455 62.555 62.100 -0.000 0.000 1.012 156 T CB -0.215 68.655 68.868 0.003 0.000 0.977 156 T HN 0.277 nan 8.240 nan 0.000 0.527 157 A N 0.866 123.651 122.820 -0.058 0.000 2.169 157 A HA 0.728 5.033 4.320 -0.024 0.000 0.212 157 A C 1.424 178.949 177.584 -0.098 0.000 1.153 157 A CA 0.245 52.201 52.037 -0.135 0.000 0.756 157 A CB -0.462 18.451 19.000 -0.146 0.000 0.813 157 A HN 0.734 nan 8.150 nan 0.000 0.471 158 A N -0.148 122.660 122.820 -0.020 0.000 2.303 158 A HA 0.591 4.896 4.320 -0.024 0.000 0.317 158 A C 0.130 177.745 177.584 0.050 0.000 1.149 158 A CA -0.523 51.539 52.037 0.043 0.000 0.822 158 A CB 0.411 19.508 19.000 0.161 0.000 1.131 158 A HN 0.216 nan 8.150 nan 0.000 0.493 159 K N 1.508 121.911 120.400 0.006 0.000 2.356 159 K HA 0.546 4.852 4.320 -0.024 0.000 0.243 159 K C -0.529 176.016 176.600 -0.090 0.000 1.072 159 K CA -0.077 56.147 56.287 -0.105 0.000 1.014 159 K CB 0.407 32.720 32.500 -0.311 0.000 1.523 159 K HN 0.808 nan 8.250 nan 0.000 0.455 160 A N 1.913 124.842 122.820 0.181 0.000 2.355 160 A HA 0.567 4.872 4.320 -0.024 0.000 0.324 160 A C 1.035 178.933 177.584 0.524 0.000 1.117 160 A CA -0.481 51.734 52.037 0.297 0.000 0.785 160 A CB 1.340 20.464 19.000 0.207 0.000 1.254 160 A HN 0.725 nan 8.150 nan 0.000 0.453 161 G N 1.350 110.455 108.800 0.509 0.000 2.491 161 G HA2 -0.098 3.847 3.960 -0.024 0.000 0.218 161 G HA3 -0.098 3.847 3.960 -0.024 0.000 0.218 161 G C 1.467 176.590 174.900 0.371 0.000 1.180 161 G CA 1.572 46.934 45.100 0.437 0.000 0.774 161 G HN 1.441 nan 8.290 nan 0.000 0.562 162 G N 0.963 109.902 108.800 0.232 0.000 2.485 162 G HA2 -0.293 3.652 3.960 -0.024 0.000 0.221 162 G HA3 -0.293 3.652 3.960 -0.024 0.000 0.221 162 G C 1.711 176.710 174.900 0.164 0.000 1.115 162 G CA 1.297 46.497 45.100 0.166 0.000 0.751 162 G HN 0.438 nan 8.290 nan 0.000 0.567 163 N N 0.251 119.072 118.700 0.202 0.000 2.149 163 N HA -0.111 4.614 4.740 -0.024 0.000 0.188 163 N C 1.540 176.964 175.510 -0.145 0.000 1.019 163 N CA 0.887 53.950 53.050 0.022 0.000 0.857 163 N CB -0.540 37.908 38.487 -0.066 0.000 0.997 163 N HN 0.470 nan 8.380 nan 0.000 0.426 164 Y N 0.963 121.341 120.300 0.129 0.000 2.680 164 Y HA 0.089 4.624 4.550 -0.025 0.000 0.303 164 Y C 1.952 177.870 175.900 0.030 0.000 1.166 164 Y CA 0.078 58.239 58.100 0.102 0.000 1.344 164 Y CB -0.499 38.049 38.460 0.147 0.000 1.002 164 Y HN 0.058 nan 8.280 nan 0.000 0.537 165 L N -1.462 119.790 121.223 0.049 0.000 2.083 165 L HA -0.244 4.082 4.340 -0.024 0.000 0.209 165 L C 2.660 179.466 176.870 -0.107 0.000 1.083 165 L CA 1.590 56.413 54.840 -0.028 0.000 0.752 165 L CB -0.538 41.498 42.059 -0.039 0.000 0.899 165 L HN 0.216 nan 8.230 nan 0.000 0.433 166 S N -0.798 114.839 115.700 -0.106 0.000 2.355 166 S HA -0.173 4.282 4.470 -0.024 0.000 0.222 166 S C 2.213 176.743 174.600 -0.116 0.000 1.031 166 S CA 1.718 59.841 58.200 -0.129 0.000 0.993 166 S CB -0.067 63.083 63.200 -0.085 0.000 0.859 166 S HN 0.380 nan 8.310 nan 0.000 0.453 167 S N 1.526 117.167 115.700 -0.098 0.000 2.383 167 S HA -0.077 4.379 4.470 -0.024 0.000 0.229 167 S C 1.698 176.313 174.600 0.024 0.000 1.030 167 S CA 1.320 59.515 58.200 -0.008 0.000 1.002 167 S CB -0.588 62.661 63.200 0.082 0.000 0.829 167 S HN 0.507 nan 8.310 nan 0.000 0.467 168 L N 1.826 123.051 121.223 0.003 0.000 2.017 168 L HA 0.012 4.337 4.340 -0.024 0.000 0.208 168 L C 1.917 178.708 176.870 -0.131 0.000 1.073 168 L CA 1.606 56.426 54.840 -0.032 0.000 0.745 168 L CB -0.701 41.333 42.059 -0.042 0.000 0.894 168 L HN 0.278 nan 8.230 nan 0.000 0.432 169 L N -1.653 119.408 121.223 -0.270 0.000 2.017 169 L HA -0.210 4.116 4.340 -0.024 0.000 0.208 169 L C 2.423 179.126 176.870 -0.279 0.000 1.073 169 L CA 1.248 55.786 54.840 -0.503 0.000 0.745 169 L CB -0.692 40.709 42.059 -1.096 0.000 0.894 169 L HN 0.134 nan 8.230 nan 0.000 0.432 170 V N 0.003 119.840 119.914 -0.128 0.000 2.307 170 V HA -0.175 3.930 4.120 -0.024 0.000 0.245 170 V C 2.590 178.696 176.094 0.021 0.000 1.045 170 V CA 2.004 64.317 62.300 0.022 0.000 1.024 170 V CB -1.226 30.626 31.823 0.049 0.000 0.651 170 V HN 0.558 nan 8.190 nan 0.000 0.449 171 G N 0.180 108.990 108.800 0.016 0.000 2.402 171 G HA2 -0.244 3.702 3.960 -0.024 0.000 0.216 171 G HA3 -0.244 3.702 3.960 -0.024 0.000 0.216 171 G C 1.880 176.784 174.900 0.007 0.000 1.162 171 G CA 1.271 46.390 45.100 0.032 0.000 0.777 171 G HN 0.629 nan 8.290 nan 0.000 0.539 172 S N 0.248 115.936 115.700 -0.021 0.000 2.402 172 S HA -0.067 4.389 4.470 -0.024 0.000 0.229 172 S C 2.024 176.597 174.600 -0.045 0.000 1.021 172 S CA 1.607 59.788 58.200 -0.031 0.000 0.974 172 S CB -0.204 62.966 63.200 -0.051 0.000 0.800 172 S HN 0.553 nan 8.310 nan 0.000 0.484 173 E N 1.552 121.722 120.200 -0.051 0.000 2.106 173 E HA -0.069 4.266 4.350 -0.024 0.000 0.192 173 E C 2.145 178.654 176.600 -0.151 0.000 0.984 173 E CA 0.913 57.239 56.400 -0.124 0.000 0.806 173 E CB -0.431 29.269 29.700 -0.001 0.000 0.750 173 E HN 0.677 nan 8.360 nan 0.000 0.458 174 A N 1.341 124.151 122.820 -0.015 0.000 1.873 174 A HA -0.154 4.152 4.320 -0.024 0.000 0.215 174 A C 2.165 179.858 177.584 0.182 0.000 1.186 174 A CA 1.381 53.468 52.037 0.084 0.000 0.616 174 A CB -0.419 18.618 19.000 0.062 0.000 0.823 174 A HN 0.167 nan 8.150 nan 0.000 0.442 175 R N -0.671 119.881 120.500 0.086 0.000 2.096 175 R HA -0.061 4.265 4.340 -0.024 0.000 0.235 175 R C 2.376 178.719 176.300 0.071 0.000 1.127 175 R CA 1.452 57.596 56.100 0.073 0.000 0.968 175 R CB -0.272 30.042 30.300 0.024 0.000 0.861 175 R HN 0.462 nan 8.270 nan 0.000 0.440 176 R N -0.456 120.063 120.500 0.033 0.000 2.148 176 R HA -0.070 4.255 4.340 -0.024 0.000 0.227 176 R C 1.168 177.586 176.300 0.197 0.000 1.103 176 R CA 1.066 57.200 56.100 0.056 0.000 0.983 176 R CB -0.101 30.195 30.300 -0.007 0.000 0.874 176 R HN 0.530 nan 8.270 nan 0.000 0.451 177 H N -1.183 117.975 119.070 0.147 0.000 2.524 177 H HA 0.142 4.682 4.556 -0.026 0.000 0.280 177 H C 0.882 176.231 175.328 0.034 0.000 1.018 177 H CA -0.036 56.110 56.048 0.164 0.000 1.165 177 H CB 0.773 30.724 29.762 0.316 0.000 1.411 177 H HN 0.464 nan 8.280 nan 0.000 0.569 178 G N 0.129 108.990 108.800 0.102 0.000 2.176 178 G HA2 -0.276 3.670 3.960 -0.024 0.000 0.232 178 G HA3 -0.276 3.670 3.960 -0.024 0.000 0.232 178 G C -0.384 174.399 174.900 -0.195 0.000 0.986 178 G CA -0.281 44.755 45.100 -0.105 0.000 0.643 178 G HN 0.315 nan 8.290 nan 0.000 0.522 179 Y N -0.348 119.992 120.300 0.067 0.000 2.458 179 Y HA 0.603 5.155 4.550 0.002 0.000 0.322 179 Y C 1.636 177.555 175.900 0.031 0.000 1.259 179 Y CA -0.408 57.724 58.100 0.054 0.000 1.302 179 Y CB 0.829 39.331 38.460 0.071 0.000 1.314 179 Y HN 0.004 nan 8.280 nan 0.000 0.509 180 Q N 0.011 119.932 119.800 0.201 0.000 2.376 180 Q HA 0.101 4.426 4.340 -0.024 0.000 0.206 180 Q C -0.341 175.708 176.000 0.081 0.000 0.921 180 Q CA 0.561 56.423 55.803 0.097 0.000 0.911 180 Q CB 0.614 29.392 28.738 0.067 0.000 1.032 180 Q HN 0.518 nan 8.270 nan 0.000 0.510 181 E N -1.494 118.776 120.200 0.117 0.000 2.390 181 E HA 0.566 4.902 4.350 -0.024 0.000 0.280 181 E C -1.359 175.281 176.600 0.066 0.000 0.992 181 E CA -0.513 55.940 56.400 0.087 0.000 0.790 181 E CB 1.354 31.114 29.700 0.099 0.000 1.248 181 E HN 0.056 nan 8.360 nan 0.000 0.447 182 G N 2.123 110.956 108.800 0.054 0.000 2.388 182 G HA2 0.670 4.616 3.960 -0.024 0.000 0.330 182 G HA3 0.670 4.616 3.960 -0.024 0.000 0.330 182 G C -0.697 174.223 174.900 0.033 0.000 1.142 182 G CA -0.581 44.532 45.100 0.021 0.000 0.908 182 G HN 0.435 nan 8.290 nan 0.000 0.473 183 I N 1.409 121.985 120.570 0.010 0.000 2.378 183 I HA 0.520 4.676 4.170 -0.024 0.000 0.291 183 I C 0.470 176.596 176.117 0.014 0.000 0.992 183 I CA -0.716 60.592 61.300 0.013 0.000 1.154 183 I CB 2.000 39.997 38.000 -0.005 0.000 1.315 183 I HN 0.544 nan 8.210 nan 0.000 0.448 184 A N 7.381 130.215 122.820 0.024 0.000 2.325 184 A HA 0.842 5.147 4.320 -0.024 0.000 0.333 184 A C -0.641 176.954 177.584 0.019 0.000 1.155 184 A CA -0.566 51.491 52.037 0.033 0.000 0.814 184 A CB 0.971 20.001 19.000 0.051 0.000 1.206 184 A HN 0.675 nan 8.150 nan 0.000 0.482 185 L N 1.464 122.696 121.223 0.016 0.000 2.344 185 L HA 0.377 4.703 4.340 -0.024 0.000 0.272 185 L C 0.133 177.012 176.870 0.014 0.000 1.035 185 L CA -1.073 53.770 54.840 0.004 0.000 0.807 185 L CB 1.310 43.353 42.059 -0.026 0.000 1.237 185 L HN 0.919 nan 8.230 nan 0.000 0.442 186 D N 0.496 120.909 120.400 0.021 0.000 2.447 186 D HA 0.055 4.681 4.640 -0.024 0.000 0.265 186 D C 1.056 177.352 176.300 -0.007 0.000 1.250 186 D CA -0.509 53.507 54.000 0.027 0.000 1.046 186 D CB 0.676 41.513 40.800 0.061 0.000 1.095 186 D HN 0.301 nan 8.370 nan 0.000 0.555 187 V N -2.270 117.645 119.914 0.001 0.000 3.026 187 V HA -0.113 3.992 4.120 -0.024 0.000 0.265 187 V C 1.059 177.114 176.094 -0.065 0.000 1.121 187 V CA 1.116 63.404 62.300 -0.020 0.000 1.142 187 V CB -0.938 30.886 31.823 0.001 0.000 0.730 187 V HN 0.413 nan 8.190 nan 0.000 0.503 188 N N 1.108 119.753 118.700 -0.091 0.000 2.373 188 N HA 0.189 4.914 4.740 -0.024 0.000 0.181 188 N C 1.579 176.794 175.510 -0.492 0.000 1.082 188 N CA 1.067 53.986 53.050 -0.219 0.000 0.885 188 N CB 0.951 39.382 38.487 -0.094 0.000 0.977 188 N HN 0.785 nan 8.380 nan 0.000 0.462 189 G N 0.353 108.939 108.800 -0.357 0.000 2.131 189 G HA2 -0.239 3.706 3.960 -0.024 0.000 0.223 189 G HA3 -0.239 3.706 3.960 -0.024 0.000 0.223 189 G C -0.425 174.248 174.900 -0.378 0.000 0.990 189 G CA -0.234 44.651 45.100 -0.359 0.000 0.671 189 G HN 0.356 nan 8.290 nan 0.000 0.521 190 Y N -0.493 119.784 120.300 -0.039 0.000 2.534 190 Y HA 0.676 5.212 4.550 -0.024 0.000 0.329 190 Y C 1.412 177.279 175.900 -0.056 0.000 1.154 190 Y CA -1.496 56.572 58.100 -0.052 0.000 1.192 190 Y CB 1.002 39.433 38.460 -0.048 0.000 1.275 190 Y HN 0.065 nan 8.280 nan 0.000 0.491 191 I N 1.254 121.889 120.570 0.108 0.000 2.683 191 I HA -0.113 4.043 4.170 -0.024 0.000 0.286 191 I C 0.862 176.991 176.117 0.020 0.000 1.175 191 I CA 0.693 62.004 61.300 0.018 0.000 1.429 191 I CB 0.909 38.887 38.000 -0.037 0.000 1.371 191 I HN 0.731 nan 8.210 nan 0.000 0.569 192 S N 5.057 120.763 115.700 0.010 0.000 2.826 192 S HA 0.216 4.671 4.470 -0.024 0.000 0.193 192 S C 0.115 174.708 174.600 -0.012 0.000 0.838 192 S CA 0.237 58.443 58.200 0.010 0.000 0.844 192 S CB 0.338 63.552 63.200 0.023 0.000 0.816 192 S HN 0.826 nan 8.310 nan 0.000 0.626 193 E N -1.221 118.977 120.200 -0.003 0.000 2.435 193 E HA 0.525 4.861 4.350 -0.024 0.000 0.277 193 E C -0.363 176.250 176.600 0.021 0.000 1.106 193 E CA -0.986 55.413 56.400 -0.002 0.000 0.868 193 E CB 0.291 29.996 29.700 0.008 0.000 1.454 193 E HN 0.429 nan 8.360 nan 0.000 0.452 194 G N -0.628 108.198 108.800 0.043 0.000 2.528 194 G HA2 0.433 4.379 3.960 -0.024 0.000 0.289 194 G HA3 0.433 4.379 3.960 -0.024 0.000 0.289 194 G C 0.799 175.753 174.900 0.090 0.000 1.192 194 G CA -0.244 44.899 45.100 0.071 0.000 0.921 194 G HN 0.642 nan 8.290 nan 0.000 0.512 195 A N -0.332 122.553 122.820 0.109 0.000 1.986 195 A HA 0.154 4.459 4.320 -0.024 0.000 0.220 195 A C 1.911 179.617 177.584 0.202 0.000 1.171 195 A CA 2.183 54.296 52.037 0.127 0.000 0.640 195 A CB -0.262 18.818 19.000 0.133 0.000 0.811 195 A HN 1.515 nan 8.150 nan 0.000 0.451 196 G N -0.853 108.093 108.800 0.244 0.000 4.424 196 G HA2 0.467 4.413 3.960 -0.024 0.000 0.287 196 G HA3 0.467 4.413 3.960 -0.024 0.000 0.287 196 G C -0.365 174.611 174.900 0.126 0.000 1.023 196 G CA 0.407 45.661 45.100 0.256 0.000 0.790 196 G HN 0.502 nan 8.290 nan 0.000 0.468 197 E N -0.122 120.153 120.200 0.126 0.000 2.416 197 E HA 0.237 4.573 4.350 -0.024 0.000 0.280 197 E C -1.591 175.059 176.600 0.083 0.000 1.055 197 E CA -0.922 55.537 56.400 0.097 0.000 0.825 197 E CB 0.392 30.162 29.700 0.116 0.000 1.312 197 E HN -0.099 nan 8.360 nan 0.000 0.452 198 N N 0.488 119.238 118.700 0.083 0.000 2.493 198 N HA 0.313 5.039 4.740 -0.024 0.000 0.275 198 N C -0.628 174.885 175.510 0.005 0.000 1.186 198 N CA -0.517 52.545 53.050 0.019 0.000 0.978 198 N CB 0.971 39.459 38.487 0.001 0.000 1.184 198 N HN 0.389 nan 8.380 nan 0.000 0.487 199 L N 2.167 123.310 121.223 -0.132 0.000 2.322 199 L HA 0.541 4.867 4.340 -0.024 0.000 0.281 199 L C -1.346 175.302 176.870 -0.370 0.000 1.014 199 L CA -0.293 54.458 54.840 -0.149 0.000 0.815 199 L CB 0.322 42.316 42.059 -0.108 0.000 1.247 199 L HN 0.412 nan 8.230 nan 0.000 0.421 200 F N 2.646 122.336 119.950 -0.434 0.000 2.546 200 F HA 0.540 5.052 4.527 -0.025 0.000 0.320 200 F C 0.199 175.735 175.800 -0.439 0.000 1.076 200 F CA -0.535 57.116 58.000 -0.582 0.000 0.928 200 F CB 2.146 40.330 39.000 -1.360 0.000 1.189 200 F HN 0.436 nan 8.300 nan 0.000 0.465 201 E N 0.949 121.153 120.200 0.007 0.000 2.343 201 E HA 0.699 5.034 4.350 -0.024 0.000 0.270 201 E C -1.632 175.108 176.600 0.233 0.000 0.895 201 E CA -1.005 55.432 56.400 0.062 0.000 0.767 201 E CB 3.196 32.884 29.700 -0.020 0.000 1.248 201 E HN 0.236 nan 8.360 nan 0.000 0.440 202 V N 2.156 122.200 119.914 0.216 0.000 2.588 202 V HA 0.496 4.602 4.120 -0.024 0.000 0.304 202 V C -0.776 175.441 176.094 0.205 0.000 1.042 202 V CA -0.726 61.741 62.300 0.278 0.000 0.877 202 V CB 1.785 33.758 31.823 0.251 0.000 0.996 202 V HN 0.539 nan 8.190 nan 0.000 0.425 203 K N 3.054 123.621 120.400 0.279 0.000 2.619 203 K HA 0.469 4.774 4.320 -0.024 0.000 0.251 203 K C -0.617 176.115 176.600 0.221 0.000 0.987 203 K CA -0.221 56.169 56.287 0.171 0.000 0.844 203 K CB 0.948 33.448 32.500 -0.001 0.000 1.237 203 K HN 0.596 nan 8.250 nan 0.000 0.447 204 D N 3.790 124.273 120.400 0.139 0.000 2.800 204 D HA -0.183 4.443 4.640 -0.024 0.000 0.232 204 D C 0.616 176.986 176.300 0.117 0.000 1.137 204 D CA 1.963 56.033 54.000 0.116 0.000 0.718 204 D CB -1.181 39.687 40.800 0.113 0.000 1.084 204 D HN 1.125 nan 8.370 nan 0.000 0.432 205 G N -2.115 106.758 108.800 0.121 0.000 2.184 205 G HA2 -0.313 3.633 3.960 -0.024 0.000 0.264 205 G HA3 -0.313 3.633 3.960 -0.024 0.000 0.264 205 G C 0.360 175.318 174.900 0.096 0.000 0.975 205 G CA 0.407 45.567 45.100 0.099 0.000 0.642 205 G HN 0.621 nan 8.290 nan 0.000 0.536 206 V N 0.980 120.976 119.914 0.138 0.000 2.483 206 V HA 0.726 4.832 4.120 -0.024 0.000 0.295 206 V C 0.306 176.452 176.094 0.086 0.000 1.035 206 V CA -0.894 61.424 62.300 0.031 0.000 0.896 206 V CB 1.800 33.571 31.823 -0.087 0.000 0.986 206 V HN 0.383 nan 8.190 nan 0.000 0.447 207 L N 5.119 126.318 121.223 -0.041 0.000 2.289 207 L HA 0.661 4.987 4.340 -0.024 0.000 0.285 207 L C -1.053 175.776 176.870 -0.068 0.000 1.049 207 L CA 0.444 55.355 54.840 0.118 0.000 0.804 207 L CB 0.632 42.793 42.059 0.171 0.000 1.195 207 L HN 0.453 nan 8.230 nan 0.000 0.428 208 F N 2.677 122.681 119.950 0.089 0.000 2.546 208 F HA 0.760 5.273 4.527 -0.023 0.000 0.320 208 F C 0.311 176.049 175.800 -0.104 0.000 1.076 208 F CA -0.654 57.343 58.000 -0.005 0.000 0.928 208 F CB 2.335 41.311 39.000 -0.040 0.000 1.189 208 F HN 0.398 nan 8.300 nan 0.000 0.465 209 T N 2.760 117.291 114.554 -0.039 0.000 3.097 209 T HA 0.458 4.793 4.350 -0.024 0.000 0.332 209 T C -3.088 171.472 174.700 -0.234 0.000 1.269 209 T CA -1.734 60.163 62.100 -0.338 0.000 1.076 209 T CB 1.740 70.083 68.868 -0.875 0.000 1.209 209 T HN 0.144 nan 8.240 nan 0.000 0.474 210 P HA 0.255 nan 4.420 nan 0.000 0.269 210 P C -2.430 174.761 177.300 -0.181 0.000 1.209 210 P CA -0.863 62.142 63.100 -0.158 0.000 0.776 210 P CB 0.106 31.738 31.700 -0.113 0.000 0.876 211 P HA 0.132 nan 4.420 nan 0.000 0.279 211 P C 0.320 177.534 177.300 -0.143 0.000 1.276 211 P CA -0.221 62.697 63.100 -0.305 0.000 0.801 211 P CB 0.525 32.066 31.700 -0.264 0.000 1.127 212 F N -0.517 119.401 119.950 -0.053 0.000 2.269 212 F HA -0.104 4.408 4.527 -0.025 0.000 0.301 212 F C 2.302 178.084 175.800 -0.030 0.000 1.082 212 F CA 1.676 59.651 58.000 -0.041 0.000 1.360 212 F CB -2.451 36.529 39.000 -0.034 0.000 1.041 212 F HN 0.269 nan 8.300 nan 0.000 0.512 213 T N -4.218 110.397 114.554 0.100 0.000 3.163 213 T HA -0.029 4.306 4.350 -0.024 0.000 0.260 213 T C 1.417 176.146 174.700 0.047 0.000 1.156 213 T CA 0.808 62.944 62.100 0.060 0.000 1.072 213 T CB -0.448 68.431 68.868 0.018 0.000 0.937 213 T HN 0.095 nan 8.240 nan 0.000 0.528 214 S N 1.406 117.131 115.700 0.042 0.000 2.618 214 S HA 0.393 4.848 4.470 -0.024 0.000 0.242 214 S C 0.750 175.383 174.600 0.056 0.000 0.972 214 S CA 0.166 58.394 58.200 0.047 0.000 1.004 214 S CB -0.424 62.785 63.200 0.014 0.000 0.778 214 S HN 0.646 nan 8.310 nan 0.000 0.459 215 S N 0.660 116.397 115.700 0.063 0.000 3.698 215 S HA -0.208 4.247 4.470 -0.024 0.000 0.338 215 S C 0.051 174.678 174.600 0.045 0.000 1.089 215 S CA 0.382 58.613 58.200 0.051 0.000 0.991 215 S CB -1.551 61.673 63.200 0.040 0.000 0.909 215 S HN 0.813 nan 8.310 nan 0.000 0.485 216 A N 0.833 123.697 122.820 0.073 0.000 2.317 216 A HA 0.767 5.073 4.320 -0.024 0.000 0.327 216 A C -0.067 177.558 177.584 0.069 0.000 1.178 216 A CA -0.566 51.511 52.037 0.067 0.000 0.817 216 A CB 0.946 19.988 19.000 0.068 0.000 1.189 216 A HN 1.059 nan 8.150 nan 0.000 0.489 217 L N 4.117 125.347 121.223 0.011 0.000 2.456 217 L HA 0.343 4.669 4.340 -0.024 0.000 0.272 217 L C -1.811 174.993 176.870 -0.111 0.000 1.189 217 L CA -1.084 53.719 54.840 -0.062 0.000 0.846 217 L CB 0.525 42.567 42.059 -0.027 0.000 1.111 217 L HN 0.464 nan 8.230 nan 0.000 0.475 218 P HA 0.112 nan 4.420 nan 0.000 0.241 218 P C 0.062 177.251 177.300 -0.184 0.000 1.760 218 P CA -0.268 62.501 63.100 -0.552 0.000 1.081 218 P CB -0.223 30.725 31.700 -1.254 0.000 1.975 219 G N 2.023 110.807 108.800 -0.027 0.000 2.321 219 G HA2 -0.026 3.919 3.960 -0.024 0.000 0.237 219 G HA3 -0.026 3.919 3.960 -0.024 0.000 0.237 219 G C 1.070 175.959 174.900 -0.019 0.000 1.282 219 G CA -0.431 44.672 45.100 0.004 0.000 0.886 219 G HN 0.337 nan 8.290 nan 0.000 0.528 220 I N 1.399 121.922 120.570 -0.077 0.000 2.617 220 I HA -0.104 4.052 4.170 -0.024 0.000 0.256 220 I C 2.708 178.777 176.117 -0.080 0.000 1.167 220 I CA 0.965 62.163 61.300 -0.171 0.000 1.469 220 I CB 0.008 37.748 38.000 -0.434 0.000 1.098 220 I HN 0.514 nan 8.210 nan 0.000 0.436 221 T N 0.310 114.890 114.554 0.044 0.000 2.812 221 T HA -0.150 4.186 4.350 -0.024 0.000 0.264 221 T C 1.991 176.719 174.700 0.047 0.000 1.042 221 T CA 0.935 63.069 62.100 0.056 0.000 1.140 221 T CB -0.229 68.658 68.868 0.032 0.000 0.870 221 T HN 0.304 nan 8.240 nan 0.000 0.445 222 R N 1.273 121.863 120.500 0.151 0.000 2.096 222 R HA -0.205 4.121 4.340 -0.024 0.000 0.240 222 R C 2.145 178.593 176.300 0.247 0.000 1.139 222 R CA 2.348 58.651 56.100 0.339 0.000 0.952 222 R CB -0.531 29.917 30.300 0.246 0.000 0.854 222 R HN 0.362 nan 8.270 nan 0.000 0.436 223 D N -0.424 120.037 120.400 0.101 0.000 2.117 223 D HA -0.116 4.509 4.640 -0.024 0.000 0.197 223 D C 1.779 178.057 176.300 -0.038 0.000 0.987 223 D CA 1.660 55.689 54.000 0.048 0.000 0.829 223 D CB -0.042 40.753 40.800 -0.008 0.000 0.961 223 D HN 0.423 nan 8.370 nan 0.000 0.460 224 A N -0.060 122.641 122.820 -0.198 0.000 1.930 224 A HA -0.068 4.238 4.320 -0.024 0.000 0.217 224 A C 2.344 179.869 177.584 -0.098 0.000 1.175 224 A CA 0.899 52.695 52.037 -0.402 0.000 0.627 224 A CB -0.674 17.912 19.000 -0.690 0.000 0.815 224 A HN 0.378 nan 8.150 nan 0.000 0.443 225 I N -0.438 120.102 120.570 -0.051 0.000 2.252 225 I HA -0.228 3.928 4.170 -0.024 0.000 0.245 225 I C 2.238 178.364 176.117 0.015 0.000 1.102 225 I CA 1.129 62.387 61.300 -0.069 0.000 1.385 225 I CB -0.268 37.584 38.000 -0.246 0.000 1.064 225 I HN 0.298 nan 8.210 nan 0.000 0.414 226 I N 0.729 121.364 120.570 0.108 0.000 2.226 226 I HA -0.291 3.865 4.170 -0.024 0.000 0.245 226 I C 2.442 178.630 176.117 0.118 0.000 1.100 226 I CA 1.526 62.913 61.300 0.145 0.000 1.374 226 I CB -0.311 37.791 38.000 0.170 0.000 1.057 226 I HN 0.161 nan 8.210 nan 0.000 0.413 227 K N 0.570 121.034 120.400 0.106 0.000 2.097 227 K HA -0.092 4.213 4.320 -0.024 0.000 0.205 227 K C 2.107 178.812 176.600 0.175 0.000 1.050 227 K CA 1.125 57.500 56.287 0.146 0.000 0.938 227 K CB -0.103 32.423 32.500 0.043 0.000 0.718 227 K HN 0.269 nan 8.250 nan 0.000 0.442 228 L N 0.515 121.790 121.223 0.087 0.000 2.056 228 L HA -0.157 4.169 4.340 -0.024 0.000 0.207 228 L C 2.580 179.534 176.870 0.139 0.000 1.078 228 L CA 1.012 55.932 54.840 0.134 0.000 0.749 228 L CB -0.529 41.592 42.059 0.103 0.000 0.901 228 L HN 0.200 nan 8.230 nan 0.000 0.433 229 A N 0.176 123.052 122.820 0.093 0.000 1.908 229 A HA -0.248 4.057 4.320 -0.024 0.000 0.218 229 A C 2.292 179.931 177.584 0.092 0.000 1.181 229 A CA 1.841 53.924 52.037 0.076 0.000 0.627 229 A CB -0.369 18.671 19.000 0.067 0.000 0.818 229 A HN 0.328 nan 8.150 nan 0.000 0.445 230 K N -0.636 119.834 120.400 0.116 0.000 2.148 230 K HA -0.100 4.206 4.320 -0.024 0.000 0.204 230 K C 1.933 178.604 176.600 0.118 0.000 1.050 230 K CA 1.174 57.527 56.287 0.109 0.000 0.942 230 K CB -0.060 32.516 32.500 0.126 0.000 0.724 230 K HN 0.360 nan 8.250 nan 0.000 0.446 231 E N 0.937 121.240 120.200 0.171 0.000 2.106 231 E HA -0.118 4.217 4.350 -0.024 0.000 0.192 231 E C 1.805 178.462 176.600 0.095 0.000 0.984 231 E CA 0.947 57.438 56.400 0.153 0.000 0.806 231 E CB -0.044 29.808 29.700 0.253 0.000 0.750 231 E HN 0.305 nan 8.360 nan 0.000 0.458 232 L N -0.242 121.037 121.223 0.093 0.000 2.622 232 L HA 0.015 4.340 4.340 -0.024 0.000 0.233 232 L C 1.284 178.182 176.870 0.047 0.000 1.156 232 L CA 0.551 55.429 54.840 0.062 0.000 0.866 232 L CB -0.298 41.795 42.059 0.057 0.000 0.980 232 L HN 0.243 nan 8.230 nan 0.000 0.448 233 G N 0.637 109.466 108.800 0.049 0.000 2.143 233 G HA2 -0.290 3.656 3.960 -0.024 0.000 0.248 233 G HA3 -0.290 3.656 3.960 -0.024 0.000 0.248 233 G C 0.198 175.117 174.900 0.032 0.000 0.991 233 G CA -0.152 44.969 45.100 0.035 0.000 0.689 233 G HN 0.316 nan 8.290 nan 0.000 0.522 234 I N 0.936 121.529 120.570 0.039 0.000 2.342 234 I HA 0.269 4.425 4.170 -0.024 0.000 0.291 234 I C 0.841 176.968 176.117 0.018 0.000 1.010 234 I CA -0.539 60.781 61.300 0.032 0.000 1.308 234 I CB 1.321 39.347 38.000 0.044 0.000 1.400 234 I HN 0.231 nan 8.210 nan 0.000 0.488 235 E N 5.857 126.053 120.200 -0.007 0.000 2.344 235 E HA 0.289 4.625 4.350 -0.024 0.000 0.270 235 E C -1.341 175.207 176.600 -0.087 0.000 1.021 235 E CA -0.373 56.000 56.400 -0.045 0.000 0.887 235 E CB 1.059 30.719 29.700 -0.066 0.000 0.997 235 E HN 0.348 nan 8.360 nan 0.000 0.429 236 V N 5.522 125.384 119.914 -0.088 0.000 2.555 236 V HA 0.459 4.565 4.120 -0.024 0.000 0.302 236 V C -0.284 175.701 176.094 -0.182 0.000 1.038 236 V CA -0.740 61.496 62.300 -0.107 0.000 0.887 236 V CB 1.790 33.615 31.823 0.003 0.000 0.991 236 V HN 0.690 nan 8.190 nan 0.000 0.434 237 R N 2.845 123.168 120.500 -0.294 0.000 2.435 237 R HA 0.422 4.748 4.340 -0.024 0.000 0.308 237 R C -0.871 175.336 176.300 -0.154 0.000 0.975 237 R CA -0.515 55.423 56.100 -0.271 0.000 0.867 237 R CB 2.054 32.078 30.300 -0.460 0.000 1.171 237 R HN 0.720 nan 8.270 nan 0.000 0.470 238 E N 4.235 124.362 120.200 -0.121 0.000 2.052 238 E HA 0.055 4.391 4.350 -0.024 0.000 0.283 238 E C -0.367 176.165 176.600 -0.113 0.000 1.071 238 E CA -0.180 56.139 56.400 -0.134 0.000 0.851 238 E CB 1.059 30.650 29.700 -0.182 0.000 1.066 238 E HN 0.486 nan 8.360 nan 0.000 0.396 239 Q N -0.017 119.737 119.800 -0.077 0.000 2.575 239 Q HA 0.427 4.753 4.340 -0.024 0.000 0.290 239 Q C -1.058 174.882 176.000 -0.100 0.000 0.963 239 Q CA -1.012 54.748 55.803 -0.073 0.000 0.783 239 Q CB 0.898 29.632 28.738 -0.006 0.000 1.467 239 Q HN 0.167 nan 8.270 nan 0.000 0.402 240 V N 1.863 121.679 119.914 -0.164 0.000 2.655 240 V HA 0.163 4.268 4.120 -0.024 0.000 0.300 240 V C -0.049 175.912 176.094 -0.222 0.000 1.044 240 V CA 0.207 62.351 62.300 -0.260 0.000 1.095 240 V CB 0.130 31.659 31.823 -0.490 0.000 0.952 240 V HN 0.546 nan 8.190 nan 0.000 0.485 241 L N 4.315 125.436 121.223 -0.171 0.000 2.362 241 L HA 0.539 4.864 4.340 -0.024 0.000 0.271 241 L C 0.381 177.231 176.870 -0.033 0.000 1.002 241 L CA -0.433 54.335 54.840 -0.120 0.000 0.818 241 L CB 2.326 44.318 42.059 -0.113 0.000 1.298 241 L HN 0.777 nan 8.230 nan 0.000 0.420 242 S N 1.734 117.418 115.700 -0.027 0.000 2.603 242 S HA 0.251 4.706 4.470 -0.024 0.000 0.268 242 S C 1.002 175.575 174.600 -0.046 0.000 1.317 242 S CA -0.559 57.673 58.200 0.053 0.000 1.012 242 S CB 1.574 64.782 63.200 0.014 0.000 0.926 242 S HN 0.748 nan 8.310 nan 0.000 0.539 243 R N 1.505 121.972 120.500 -0.055 0.000 2.073 243 R HA -0.134 4.192 4.340 -0.024 0.000 0.234 243 R C 2.030 178.126 176.300 -0.341 0.000 1.134 243 R CA 2.068 58.074 56.100 -0.156 0.000 0.952 243 R CB -0.797 29.433 30.300 -0.116 0.000 0.850 243 R HN 0.970 nan 8.270 nan 0.000 0.433 244 E N 0.666 120.697 120.200 -0.280 0.000 2.338 244 E HA -0.104 4.232 4.350 -0.024 0.000 0.197 244 E C 1.480 177.881 176.600 -0.331 0.000 1.007 244 E CA 1.284 57.457 56.400 -0.379 0.000 0.849 244 E CB -0.246 29.411 29.700 -0.071 0.000 0.774 244 E HN 0.394 nan 8.360 nan 0.000 0.506 245 S N 1.023 116.578 115.700 -0.240 0.000 2.469 245 S HA -0.093 4.363 4.470 -0.024 0.000 0.238 245 S C 2.089 176.564 174.600 -0.210 0.000 0.998 245 S CA 0.568 58.650 58.200 -0.198 0.000 0.957 245 S CB -0.632 62.447 63.200 -0.203 0.000 0.764 245 S HN 0.271 nan 8.310 nan 0.000 0.514 246 L N -0.465 120.567 121.223 -0.317 0.000 2.141 246 L HA -0.009 4.317 4.340 -0.024 0.000 0.209 246 L C 2.159 178.979 176.870 -0.082 0.000 1.094 246 L CA 1.312 56.005 54.840 -0.244 0.000 0.763 246 L CB -0.487 41.373 42.059 -0.332 0.000 0.908 246 L HN 0.411 nan 8.230 nan 0.000 0.437 247 Y N -1.292 119.001 120.300 -0.013 0.000 2.519 247 Y HA 0.016 4.553 4.550 -0.023 0.000 0.287 247 Y C 1.960 177.857 175.900 -0.006 0.000 1.128 247 Y CA -0.159 57.940 58.100 -0.003 0.000 1.282 247 Y CB 0.240 38.700 38.460 -0.001 0.000 1.027 247 Y HN 0.107 nan 8.280 nan 0.000 0.551 248 L N -0.622 120.650 121.223 0.081 0.000 2.664 248 L HA 0.357 4.683 4.340 -0.024 0.000 0.233 248 L C 1.070 177.942 176.870 0.003 0.000 1.113 248 L CA -0.422 54.440 54.840 0.038 0.000 0.896 248 L CB -0.029 42.032 42.059 0.003 0.000 1.163 248 L HN 0.007 nan 8.230 nan 0.000 0.497 249 A N 0.269 123.083 122.820 -0.010 0.000 2.445 249 A HA 0.066 4.372 4.320 -0.024 0.000 0.242 249 A C 0.673 178.280 177.584 0.039 0.000 1.075 249 A CA -0.205 51.823 52.037 -0.014 0.000 0.777 249 A CB 0.299 19.285 19.000 -0.024 0.000 1.013 249 A HN 0.136 nan 8.150 nan 0.000 0.493 250 D N 0.527 120.960 120.400 0.055 0.000 2.183 250 D HA 0.016 4.641 4.640 -0.024 0.000 0.203 250 D C 0.289 176.646 176.300 0.095 0.000 0.969 250 D CA 1.410 55.455 54.000 0.074 0.000 0.842 250 D CB 0.301 41.151 40.800 0.083 0.000 0.957 250 D HN 0.768 nan 8.370 nan 0.000 0.484 251 E N -0.869 119.401 120.200 0.117 0.000 2.413 251 E HA 0.559 4.894 4.350 -0.024 0.000 0.277 251 E C -1.296 175.402 176.600 0.165 0.000 0.958 251 E CA -0.755 55.738 56.400 0.155 0.000 0.779 251 E CB 3.344 33.164 29.700 0.200 0.000 1.278 251 E HN -0.303 nan 8.360 nan 0.000 0.456 252 V N 1.921 121.951 119.914 0.194 0.000 2.777 252 V HA 0.592 4.698 4.120 -0.024 0.000 0.306 252 V C -1.267 174.984 176.094 0.262 0.000 1.112 252 V CA -0.913 61.477 62.300 0.149 0.000 0.917 252 V CB 1.132 33.010 31.823 0.092 0.000 1.018 252 V HN 0.689 nan 8.190 nan 0.000 0.426 253 F N 1.909 121.939 119.950 0.133 0.000 2.662 253 F HA 0.899 5.411 4.527 -0.025 0.000 0.312 253 F C -1.028 174.871 175.800 0.164 0.000 1.113 253 F CA -1.267 56.801 58.000 0.113 0.000 0.951 253 F CB 1.947 40.979 39.000 0.055 0.000 1.344 253 F HN 0.345 nan 8.300 nan 0.000 0.462 254 M N 2.364 122.186 119.600 0.370 0.000 2.508 254 M HA 0.638 5.104 4.480 -0.024 0.000 0.327 254 M C -0.760 175.739 176.300 0.332 0.000 1.160 254 M CA -0.802 54.659 55.300 0.269 0.000 0.980 254 M CB 2.450 35.164 32.600 0.191 0.000 1.693 254 M HN 0.838 nan 8.290 nan 0.000 0.452 255 S N 0.629 116.497 115.700 0.280 0.000 2.548 255 S HA 1.019 5.475 4.470 -0.024 0.000 0.286 255 S C -0.607 174.063 174.600 0.116 0.000 1.098 255 S CA -0.606 57.710 58.200 0.194 0.000 0.930 255 S CB 2.357 65.727 63.200 0.284 0.000 1.070 255 S HN 1.096 nan 8.310 nan 0.000 0.480 256 G N 0.310 109.135 108.800 0.041 0.000 2.387 256 G HA2 0.426 4.371 3.960 -0.024 0.000 0.294 256 G HA3 0.426 4.371 3.960 -0.024 0.000 0.294 256 G C 0.061 174.987 174.900 0.043 0.000 1.509 256 G CA -0.154 44.969 45.100 0.038 0.000 0.806 256 G HN 0.596 nan 8.290 nan 0.000 0.546 257 T N 0.888 115.507 114.554 0.109 0.000 2.746 257 T HA 0.001 4.336 4.350 -0.024 0.000 0.267 257 T C 2.701 177.493 174.700 0.153 0.000 1.039 257 T CA 2.697 64.902 62.100 0.176 0.000 1.142 257 T CB -0.241 68.735 68.868 0.180 0.000 0.866 257 T HN 0.940 nan 8.240 nan 0.000 0.444 258 A N 1.204 124.060 122.820 0.059 0.000 1.874 258 A HA 0.424 4.729 4.320 -0.024 0.000 0.214 258 A C 2.441 179.988 177.584 -0.061 0.000 1.189 258 A CA 1.308 53.304 52.037 -0.068 0.000 0.615 258 A CB -0.834 17.860 19.000 -0.510 0.000 0.830 258 A HN 0.474 nan 8.150 nan 0.000 0.443 259 A N -1.140 121.635 122.820 -0.075 0.000 2.238 259 A HA 0.289 4.595 4.320 -0.024 0.000 0.208 259 A C 0.872 178.495 177.584 0.066 0.000 1.177 259 A CA 1.074 53.157 52.037 0.076 0.000 0.804 259 A CB -0.419 18.667 19.000 0.143 0.000 0.823 259 A HN 0.611 nan 8.150 nan 0.000 0.482 260 E N -1.382 118.832 120.200 0.023 0.000 3.365 260 E HA -0.275 4.060 4.350 -0.024 0.000 0.433 260 E C -0.266 176.215 176.600 -0.197 0.000 1.581 260 E CA 1.839 58.180 56.400 -0.098 0.000 1.316 260 E CB -0.966 28.797 29.700 0.105 0.000 1.452 260 E HN 0.487 nan 8.360 nan 0.000 0.452 261 I N 1.430 121.901 120.570 -0.164 0.000 2.466 261 I HA 0.211 4.367 4.170 -0.024 0.000 0.279 261 I C -0.811 175.319 176.117 0.022 0.000 1.033 261 I CA -0.207 61.008 61.300 -0.141 0.000 1.123 261 I CB 1.603 39.377 38.000 -0.377 0.000 1.237 261 I HN 0.126 nan 8.210 nan 0.000 0.460 262 T N 6.918 121.541 114.554 0.116 0.000 2.770 262 T HA 0.353 4.689 4.350 -0.024 0.000 0.297 262 T C -2.482 172.328 174.700 0.184 0.000 0.997 262 T CA -1.431 60.751 62.100 0.136 0.000 0.949 262 T CB 1.278 70.231 68.868 0.141 0.000 0.941 262 T HN 0.167 nan 8.240 nan 0.000 0.457 263 P HA 0.217 nan 4.420 nan 0.000 0.269 263 P C -0.857 176.544 177.300 0.168 0.000 1.215 263 P CA -0.443 62.763 63.100 0.176 0.000 0.780 263 P CB 0.579 32.342 31.700 0.104 0.000 0.898 264 V N 4.430 124.453 119.914 0.183 0.000 2.313 264 V HA 0.203 4.309 4.120 -0.024 0.000 0.278 264 V C 1.624 177.797 176.094 0.131 0.000 1.017 264 V CA -0.326 62.063 62.300 0.148 0.000 0.823 264 V CB 0.834 32.742 31.823 0.142 0.000 1.010 264 V HN 0.574 nan 8.190 nan 0.000 0.443 265 R N 3.025 123.593 120.500 0.114 0.000 2.153 265 R HA 0.088 4.413 4.340 -0.024 0.000 0.218 265 R C 0.690 177.051 176.300 0.103 0.000 1.072 265 R CA 0.860 57.020 56.100 0.099 0.000 0.990 265 R CB 0.089 30.437 30.300 0.081 0.000 0.889 265 R HN 0.651 nan 8.270 nan 0.000 0.452 266 S N -0.619 115.153 115.700 0.120 0.000 2.550 266 S HA 0.571 5.026 4.470 -0.024 0.000 0.270 266 S C -0.953 173.744 174.600 0.162 0.000 1.145 266 S CA -0.979 57.300 58.200 0.133 0.000 0.852 266 S CB 2.609 65.883 63.200 0.123 0.000 1.119 266 S HN -0.062 nan 8.310 nan 0.000 0.465 267 V N 2.173 122.195 119.914 0.179 0.000 2.525 267 V HA 0.479 4.585 4.120 -0.024 0.000 0.299 267 V C -0.732 175.485 176.094 0.205 0.000 1.034 267 V CA -0.575 61.841 62.300 0.195 0.000 0.863 267 V CB 1.218 33.183 31.823 0.238 0.000 0.999 267 V HN 1.100 nan 8.190 nan 0.000 0.423 268 D N 3.921 124.399 120.400 0.130 0.000 2.811 268 D HA -0.206 4.420 4.640 -0.024 0.000 0.231 268 D C 1.351 177.755 176.300 0.174 0.000 1.157 268 D CA 1.876 55.944 54.000 0.113 0.000 0.716 268 D CB -1.087 39.770 40.800 0.095 0.000 1.077 268 D HN 1.518 nan 8.370 nan 0.000 0.428 269 G N -0.816 108.139 108.800 0.258 0.000 2.179 269 G HA2 -0.335 3.610 3.960 -0.024 0.000 0.260 269 G HA3 -0.335 3.610 3.960 -0.024 0.000 0.260 269 G C 0.377 175.305 174.900 0.047 0.000 0.977 269 G CA 0.256 45.441 45.100 0.142 0.000 0.641 269 G HN 0.533 nan 8.290 nan 0.000 0.533 270 I N 1.582 122.164 120.570 0.020 0.000 2.304 270 I HA 0.224 4.380 4.170 -0.024 0.000 0.291 270 I C 0.897 177.045 176.117 0.051 0.000 1.018 270 I CA -0.519 60.766 61.300 -0.025 0.000 1.260 270 I CB 1.452 39.348 38.000 -0.174 0.000 1.390 270 I HN 0.262 nan 8.210 nan 0.000 0.475 271 Q N 5.458 125.283 119.800 0.042 0.000 2.300 271 Q HA 0.153 4.479 4.340 -0.024 0.000 0.280 271 Q C -1.095 174.949 176.000 0.074 0.000 1.033 271 Q CA -0.150 55.688 55.803 0.059 0.000 0.903 271 Q CB 0.991 29.754 28.738 0.042 0.000 1.195 271 Q HN 0.472 nan 8.270 nan 0.000 0.386 272 V N 5.599 125.565 119.914 0.087 0.000 2.383 272 V HA 0.421 4.526 4.120 -0.024 0.000 0.275 272 V C 1.094 177.235 176.094 0.078 0.000 1.036 272 V CA 0.568 62.923 62.300 0.093 0.000 0.889 272 V CB 0.191 32.078 31.823 0.107 0.000 0.985 272 V HN 1.156 nan 8.190 nan 0.000 0.459 273 G N 5.139 113.982 108.800 0.071 0.000 2.634 273 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.309 273 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.309 273 G C 0.655 175.586 174.900 0.053 0.000 1.265 273 G CA 0.530 45.667 45.100 0.062 0.000 0.998 273 G HN 0.652 nan 8.290 nan 0.000 0.551 274 E N 2.182 122.412 120.200 0.050 0.000 2.481 274 E HA 0.245 4.581 4.350 -0.024 0.000 0.195 274 E C 1.901 178.525 176.600 0.042 0.000 1.047 274 E CA 1.369 57.793 56.400 0.041 0.000 0.867 274 E CB -0.068 29.654 29.700 0.037 0.000 0.858 274 E HN 2.071 nan 8.360 nan 0.000 0.513 275 G N 1.236 110.066 108.800 0.051 0.000 2.134 275 G HA2 -0.196 3.749 3.960 -0.024 0.000 0.209 275 G HA3 -0.196 3.749 3.960 -0.024 0.000 0.209 275 G C 0.358 175.289 174.900 0.052 0.000 0.993 275 G CA -0.037 45.094 45.100 0.051 0.000 0.669 275 G HN 0.028 nan 8.290 nan 0.000 0.519 276 R N -1.081 119.451 120.500 0.054 0.000 2.947 276 R HA 0.621 4.947 4.340 -0.024 0.000 0.253 276 R C 0.282 176.618 176.300 0.058 0.000 1.208 276 R CA -0.399 55.731 56.100 0.051 0.000 1.012 276 R CB 0.348 30.672 30.300 0.039 0.000 1.267 276 R HN 0.516 nan 8.270 nan 0.000 0.473 277 C N 1.681 121.011 119.300 0.050 0.000 2.648 277 C HA 0.404 4.849 4.460 -0.024 0.000 0.406 277 C C 1.183 176.200 174.990 0.045 0.000 1.406 277 C CA -0.039 59.008 59.018 0.047 0.000 1.610 277 C CB -1.388 26.369 27.740 0.029 0.000 2.451 277 C HN 0.655 nan 8.230 nan 0.000 0.608 278 G N 7.424 116.261 108.800 0.061 0.000 2.667 278 G HA2 0.338 4.284 3.960 -0.024 0.000 0.250 278 G HA3 0.338 4.284 3.960 -0.024 0.000 0.250 278 G C -1.005 173.919 174.900 0.040 0.000 1.212 278 G CA -0.387 44.750 45.100 0.062 0.000 0.874 278 G HN 0.634 nan 8.290 nan 0.000 0.561 279 P HA -0.100 nan 4.420 nan 0.000 0.217 279 P C 1.910 179.222 177.300 0.021 0.000 1.150 279 P CA 0.780 63.898 63.100 0.029 0.000 0.832 279 P CB 0.128 31.849 31.700 0.035 0.000 0.787 280 V N 0.415 120.351 119.914 0.038 0.000 2.379 280 V HA -0.167 3.939 4.120 -0.024 0.000 0.245 280 V C 2.686 178.758 176.094 -0.037 0.000 1.044 280 V CA 2.477 64.796 62.300 0.032 0.000 1.036 280 V CB -1.940 29.937 31.823 0.090 0.000 0.664 280 V HN 0.162 nan 8.190 nan 0.000 0.453 281 T N -0.422 114.097 114.554 -0.059 0.000 2.720 281 T HA -0.204 4.131 4.350 -0.024 0.000 0.268 281 T C 2.026 176.585 174.700 -0.234 0.000 1.037 281 T CA 1.296 63.219 62.100 -0.294 0.000 1.144 281 T CB -0.215 68.534 68.868 -0.198 0.000 0.864 281 T HN 0.323 nan 8.240 nan 0.000 0.444 282 K N 1.030 121.374 120.400 -0.094 0.000 2.009 282 K HA -0.072 4.233 4.320 -0.024 0.000 0.210 282 K C 2.561 179.141 176.600 -0.034 0.000 1.049 282 K CA 1.283 57.544 56.287 -0.043 0.000 0.929 282 K CB -0.287 32.210 32.500 -0.005 0.000 0.714 282 K HN 0.334 nan 8.250 nan 0.000 0.440 283 R N 0.426 120.908 120.500 -0.031 0.000 2.096 283 R HA -0.103 4.222 4.340 -0.024 0.000 0.240 283 R C 2.470 178.754 176.300 -0.028 0.000 1.139 283 R CA 1.498 57.590 56.100 -0.013 0.000 0.952 283 R CB -0.453 29.846 30.300 -0.001 0.000 0.854 283 R HN 0.225 nan 8.270 nan 0.000 0.436 284 I N 0.478 120.992 120.570 -0.094 0.000 2.252 284 I HA -0.287 3.868 4.170 -0.024 0.000 0.245 284 I C 2.774 178.818 176.117 -0.121 0.000 1.102 284 I CA 1.260 62.479 61.300 -0.136 0.000 1.385 284 I CB -0.334 37.492 38.000 -0.291 0.000 1.064 284 I HN 0.289 nan 8.210 nan 0.000 0.414 285 Q N 0.698 120.417 119.800 -0.136 0.000 2.079 285 Q HA -0.241 4.085 4.340 -0.024 0.000 0.200 285 Q C 2.236 178.346 176.000 0.183 0.000 0.974 285 Q CA 1.483 57.275 55.803 -0.019 0.000 0.840 285 Q CB 0.084 28.843 28.738 0.034 0.000 0.898 285 Q HN 0.562 nan 8.270 nan 0.000 0.430 286 Q N -0.658 119.224 119.800 0.137 0.000 2.172 286 Q HA -0.085 4.240 4.340 -0.024 0.000 0.200 286 Q C 1.991 178.062 176.000 0.120 0.000 0.964 286 Q CA 1.037 56.937 55.803 0.162 0.000 0.855 286 Q CB -0.052 28.741 28.738 0.090 0.000 0.918 286 Q HN 0.393 nan 8.270 nan 0.000 0.444 287 A N 0.671 123.535 122.820 0.074 0.000 1.930 287 A HA -0.166 4.140 4.320 -0.024 0.000 0.217 287 A C 1.833 179.434 177.584 0.028 0.000 1.175 287 A CA 0.901 52.972 52.037 0.056 0.000 0.627 287 A CB -0.623 18.415 19.000 0.064 0.000 0.815 287 A HN 0.404 nan 8.150 nan 0.000 0.443 288 F N -0.272 119.587 119.950 -0.152 0.000 2.060 288 F HA -0.103 4.410 4.527 -0.023 0.000 0.295 288 F C 1.802 177.400 175.800 -0.336 0.000 1.120 288 F CA 1.664 59.475 58.000 -0.315 0.000 1.205 288 F CB -0.441 38.245 39.000 -0.523 0.000 0.986 288 F HN 0.194 nan 8.300 nan 0.000 0.470 289 F N 0.789 120.745 119.950 0.009 0.000 2.451 289 F HA 0.064 4.576 4.527 -0.025 0.000 0.299 289 F C 2.600 178.372 175.800 -0.048 0.000 1.101 289 F CA 0.985 59.008 58.000 0.038 0.000 1.436 289 F CB -1.449 37.652 39.000 0.168 0.000 1.074 289 F HN 0.086 nan 8.300 nan 0.000 0.553 290 G N -0.010 108.813 108.800 0.039 0.000 2.471 290 G HA2 -0.165 3.780 3.960 -0.024 0.000 0.219 290 G HA3 -0.165 3.780 3.960 -0.024 0.000 0.219 290 G C 1.743 176.549 174.900 -0.156 0.000 1.125 290 G CA 0.408 45.495 45.100 -0.020 0.000 0.775 290 G HN 0.347 nan 8.290 nan 0.000 0.548 291 L N -0.676 120.305 121.223 -0.403 0.000 2.131 291 L HA 0.001 4.327 4.340 -0.024 0.000 0.210 291 L C 2.038 178.610 176.870 -0.497 0.000 1.092 291 L CA 0.799 55.308 54.840 -0.550 0.000 0.759 291 L CB -0.333 41.164 42.059 -0.937 0.000 0.903 291 L HN 0.218 nan 8.230 nan 0.000 0.435 292 F N -1.331 118.599 119.950 -0.033 0.000 2.765 292 F HA 0.018 4.530 4.527 -0.024 0.000 0.302 292 F C 2.157 178.082 175.800 0.209 0.000 1.111 292 F CA 0.605 58.663 58.000 0.096 0.000 1.359 292 F CB -0.441 38.542 39.000 -0.027 0.000 1.097 292 F HN 0.074 nan 8.300 nan 0.000 0.577 293 T N -4.825 109.791 114.554 0.103 0.000 2.969 293 T HA 0.469 4.804 4.350 -0.024 0.000 0.250 293 T C 1.802 176.162 174.700 -0.567 0.000 1.021 293 T CA 0.577 62.635 62.100 -0.070 0.000 1.003 293 T CB 0.613 69.468 68.868 -0.021 0.000 1.040 293 T HN 0.301 nan 8.240 nan 0.000 0.492 294 G N 1.542 109.990 108.800 -0.587 0.000 2.194 294 G HA2 -0.270 3.676 3.960 -0.024 0.000 0.236 294 G HA3 -0.270 3.676 3.960 -0.024 0.000 0.236 294 G C 0.708 175.460 174.900 -0.248 0.000 0.987 294 G CA 0.384 45.106 45.100 -0.628 0.000 0.635 294 G HN 0.535 nan 8.290 nan 0.000 0.520 295 E N 0.162 120.257 120.200 -0.175 0.000 2.153 295 E HA -0.000 4.335 4.350 -0.024 0.000 0.194 295 E C 0.595 177.158 176.600 -0.062 0.000 0.988 295 E CA 1.288 57.634 56.400 -0.090 0.000 0.811 295 E CB -0.027 29.642 29.700 -0.051 0.000 0.746 295 E HN 0.478 nan 8.360 nan 0.000 0.466 296 T N 1.162 115.677 114.554 -0.066 0.000 2.758 296 T HA 0.136 4.471 4.350 -0.024 0.000 0.285 296 T C -0.394 174.289 174.700 -0.028 0.000 0.981 296 T CA -0.522 61.562 62.100 -0.027 0.000 0.965 296 T CB 1.587 70.445 68.868 -0.018 0.000 0.927 296 T HN 0.042 nan 8.240 nan 0.000 0.448 297 E N 2.531 122.715 120.200 -0.028 0.000 2.366 297 E HA -0.024 4.312 4.350 -0.024 0.000 0.266 297 E C -0.410 176.162 176.600 -0.046 0.000 1.015 297 E CA -0.400 55.968 56.400 -0.052 0.000 0.906 297 E CB 0.485 30.126 29.700 -0.099 0.000 0.979 297 E HN 0.463 nan 8.360 nan 0.000 0.443 298 D N 4.605 124.986 120.400 -0.032 0.000 2.545 298 D HA 0.023 4.649 4.640 -0.024 0.000 0.227 298 D C 0.342 176.533 176.300 -0.182 0.000 1.150 298 D CA 0.209 54.196 54.000 -0.023 0.000 1.046 298 D CB 0.215 41.031 40.800 0.026 0.000 1.098 298 D HN 0.359 nan 8.370 nan 0.000 0.502 299 K N 1.548 121.689 120.400 -0.432 0.000 2.288 299 K HA -0.010 4.296 4.320 -0.024 0.000 0.201 299 K C 1.105 177.217 176.600 -0.813 0.000 1.048 299 K CA 0.674 56.499 56.287 -0.770 0.000 0.956 299 K CB 0.330 32.091 32.500 -1.232 0.000 0.746 299 K HN 0.556 nan 8.250 nan 0.000 0.461 300 W N 0.221 121.129 121.300 -0.653 0.000 3.114 300 W HA 0.209 4.856 4.660 -0.023 0.000 0.279 300 W C 0.593 176.842 176.519 -0.451 0.000 1.277 300 W CA 0.287 57.224 57.345 -0.679 0.000 1.630 300 W CB 0.325 29.008 29.460 -1.295 0.000 1.087 300 W HN 0.203 nan 8.180 nan 0.000 0.637 301 G N 0.714 109.435 108.800 -0.132 0.000 2.291 301 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.271 301 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.271 301 G C 0.150 175.154 174.900 0.173 0.000 1.099 301 G CA -0.047 45.062 45.100 0.015 0.000 0.919 301 G HN 0.238 nan 8.290 nan 0.000 0.496 302 W N -0.455 120.889 121.300 0.073 0.000 3.003 302 W HA 0.378 5.025 4.660 -0.023 0.000 0.257 302 W C 1.178 177.697 176.519 0.001 0.000 1.308 302 W CA -0.182 57.126 57.345 -0.062 0.000 1.529 302 W CB -0.038 29.314 29.460 -0.180 0.000 1.115 302 W HN 0.295 nan 8.180 nan 0.000 0.659 303 L N 1.797 123.188 121.223 0.281 0.000 2.272 303 L HA 0.219 4.545 4.340 -0.024 0.000 0.284 303 L C -0.437 176.541 176.870 0.180 0.000 1.045 303 L CA -0.352 54.639 54.840 0.251 0.000 0.842 303 L CB 0.524 42.699 42.059 0.193 0.000 1.224 303 L HN -0.336 nan 8.230 nan 0.000 0.430 304 D N 3.305 123.824 120.400 0.198 0.000 2.313 304 D HA 0.128 4.754 4.640 -0.024 0.000 0.239 304 D C -0.165 176.223 176.300 0.145 0.000 1.142 304 D CA -0.170 53.930 54.000 0.167 0.000 0.847 304 D CB 0.893 41.832 40.800 0.232 0.000 1.082 304 D HN 0.373 nan 8.370 nan 0.000 0.480 305 Q N 2.679 122.538 119.800 0.099 0.000 2.313 305 Q HA 0.090 4.416 4.340 -0.024 0.000 0.266 305 Q C 0.945 176.990 176.000 0.076 0.000 0.989 305 Q CA -0.421 55.427 55.803 0.076 0.000 0.890 305 Q CB 1.899 30.663 28.738 0.045 0.000 1.200 305 Q HN 0.432 nan 8.270 nan 0.000 0.396 306 V N 2.782 122.736 119.914 0.067 0.000 2.453 306 V HA -0.154 3.952 4.120 -0.024 0.000 0.247 306 V C 0.427 176.547 176.094 0.044 0.000 1.048 306 V CA 1.319 63.652 62.300 0.055 0.000 1.049 306 V CB -0.957 30.890 31.823 0.040 0.000 0.672 306 V HN 0.997 nan 8.190 nan 0.000 0.457 307 N N 0.000 118.724 118.700 0.039 0.000 1.763 307 N HA 0.000 4.726 4.740 -0.024 0.000 0.220 307 N CA 0.000 53.069 53.050 0.032 0.000 0.885 307 N CB 0.000 38.505 38.487 0.030 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667