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 3lvm_1_B DATA FIRST_RESID -5 DATA SEQUENCE YGVYRAMKLP IYLDYSATTP VDPRVAEKMM QFMTMDGTFG NPASRSHRFG DATA SEQUENCE WQAEEAVDIA RNQIADLVGA DPREIVFTSG ATESDNLAIK GAANFYQKKG DATA SEQUENCE KHIITSKTEH KAVLDTCRQL EREGFEVTYL APQRNGIIDL KELEAAMRDD DATA SEQUENCE TILVSIMHVN NEIGVVQDIA AIGEMCRARG IIYHVDATQS VGKLPIDLSQ DATA SEQUENCE LKVDLMSFSG HKIYGPKGIG ALYVRRKPRV RIEAQMHGGG HERGMRSGTL DATA SEQUENCE PVHQIVGMGE AYRIAKEEMA TEMERLRGLR NRLWNGIKDI EEVYLNGDLE DATA SEQUENCE HGAPNILNVS FNYVEGESLI MALKDLAVSS GSAXXXXXLE PSYVLRALGL DATA SEQUENCE NDELAHSSIR FSLGRFTTEE EIDYTIELVR KSIGRLRDLS PLWEMYKQG 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.974 175.900 0.124 0.000 1.272 -5 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 -5 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 -4 G N 2.021 111.185 108.800 0.606 0.000 2.418 -4 G HA2 -0.136 3.825 3.960 0.001 0.000 0.217 -4 G HA3 -0.136 3.825 3.960 0.001 0.000 0.217 -4 G C 1.251 176.319 174.900 0.279 0.000 1.158 -4 G CA 1.376 46.689 45.100 0.354 0.000 0.771 -4 G HN 0.507 nan 8.290 nan 0.000 0.545 -3 V N -0.234 119.838 119.914 0.262 0.000 2.270 -3 V HA -0.174 3.947 4.120 0.001 0.000 0.245 -3 V C 2.259 178.340 176.094 -0.022 0.000 1.043 -3 V CA 1.762 64.059 62.300 -0.006 0.000 1.014 -3 V CB -0.735 30.963 31.823 -0.208 0.000 0.645 -3 V HN 0.481 nan 8.190 nan 0.000 0.447 -2 Y N 0.904 121.107 120.300 -0.161 0.000 2.193 -2 Y HA -0.291 4.260 4.550 0.001 0.000 0.285 -2 Y C 2.780 178.710 175.900 0.049 0.000 1.166 -2 Y CA 2.340 60.415 58.100 -0.041 0.000 1.181 -2 Y CB -0.083 38.388 38.460 0.018 0.000 0.976 -2 Y HN 0.046 nan 8.280 nan 0.000 0.520 -1 R N -0.237 120.411 120.500 0.247 0.000 2.127 -1 R HA 0.094 4.434 4.340 0.001 0.000 0.217 -1 R C 1.428 177.758 176.300 0.049 0.000 1.074 -1 R CA 0.849 57.053 56.100 0.173 0.000 0.991 -1 R CB -0.194 30.233 30.300 0.211 0.000 0.895 -1 R HN 0.306 nan 8.270 nan 0.000 0.450 0 A N 0.796 123.635 122.820 0.032 0.000 2.532 0 A HA 0.164 4.485 4.320 0.001 0.000 0.273 0 A C 0.263 177.811 177.584 -0.060 0.000 1.342 0 A CA -0.478 51.557 52.037 -0.003 0.000 0.929 0 A CB -0.239 18.775 19.000 0.024 0.000 1.051 0 A HN 0.271 nan 8.150 nan 0.000 0.521 1 M N 1.167 120.688 119.600 -0.132 0.000 2.390 1 M HA 0.091 4.572 4.480 0.001 0.000 0.353 1 M C 0.302 176.477 176.300 -0.208 0.000 1.623 1 M CA 0.612 55.776 55.300 -0.227 0.000 1.065 1 M CB -0.254 32.072 32.600 -0.456 0.000 2.025 1 M HN 0.271 nan 8.290 nan 0.000 0.461 2 K N 5.085 125.394 120.400 -0.152 0.000 2.368 2 K HA 0.415 4.736 4.320 0.001 0.000 0.282 2 K C -1.415 175.095 176.600 -0.150 0.000 1.035 2 K CA -0.085 56.128 56.287 -0.123 0.000 0.973 2 K CB 0.397 32.846 32.500 -0.086 0.000 0.957 2 K HN 0.749 nan 8.250 nan 0.000 0.474 3 L N 5.474 126.620 121.223 -0.127 0.000 2.354 3 L HA 0.540 4.880 4.340 0.001 0.000 0.269 3 L C -1.834 175.002 176.870 -0.057 0.000 1.005 3 L CA -2.254 52.518 54.840 -0.113 0.000 0.819 3 L CB 1.578 43.562 42.059 -0.125 0.000 1.311 3 L HN 0.703 nan 8.230 nan 0.000 0.423 4 P HA 0.300 nan 4.420 nan 0.000 0.274 4 P C -0.676 176.621 177.300 -0.004 0.000 1.231 4 P CA -0.289 62.801 63.100 -0.016 0.000 0.790 4 P CB 0.980 32.690 31.700 0.017 0.000 0.951 5 I N 1.978 122.544 120.570 -0.006 0.000 2.471 5 I HA 0.007 4.178 4.170 0.001 0.000 0.286 5 I C 0.463 176.649 176.117 0.115 0.000 1.079 5 I CA -0.573 60.748 61.300 0.035 0.000 1.398 5 I CB -0.082 37.928 38.000 0.016 0.000 1.403 5 I HN 0.330 nan 8.210 nan 0.000 0.530 6 Y N 7.683 127.989 120.300 0.010 0.000 2.587 6 Y HA 0.238 4.789 4.550 0.001 0.000 0.344 6 Y C 0.126 176.087 175.900 0.101 0.000 1.061 6 Y CA 0.040 58.131 58.100 -0.016 0.000 1.370 6 Y CB 0.273 38.648 38.460 -0.142 0.000 1.163 6 Y HN 0.443 nan 8.280 nan 0.000 0.527 7 L N 5.931 127.001 121.223 -0.254 0.000 3.255 7 L HA 0.246 4.587 4.340 0.001 0.000 0.293 7 L C -0.198 176.522 176.870 -0.251 0.000 1.302 7 L CA 0.072 54.880 54.840 -0.053 0.000 0.977 7 L CB 0.392 42.536 42.059 0.142 0.000 1.390 7 L HN 0.475 nan 8.230 nan 0.000 0.588 8 D N -1.376 118.534 120.400 -0.817 0.000 2.891 8 D HA 0.122 4.762 4.640 0.001 0.000 0.332 8 D C 0.986 177.061 176.300 -0.376 0.000 1.369 8 D CA -0.217 53.430 54.000 -0.589 0.000 0.827 8 D CB 0.327 40.777 40.800 -0.583 0.000 1.141 8 D HN 0.105 nan 8.370 nan 0.000 0.464 9 Y N -0.157 120.056 120.300 -0.145 0.000 2.497 9 Y HA -0.058 4.492 4.550 0.001 0.000 0.292 9 Y C 2.426 178.341 175.900 0.026 0.000 1.137 9 Y CA 0.800 58.967 58.100 0.112 0.000 1.285 9 Y CB 0.066 38.611 38.460 0.141 0.000 0.991 9 Y HN 0.073 nan 8.280 nan 0.000 0.556 10 S N -0.705 115.068 115.700 0.122 0.000 2.453 10 S HA -0.075 4.395 4.470 0.001 0.000 0.231 10 S C 2.197 176.822 174.600 0.041 0.000 1.005 10 S CA 0.740 58.970 58.200 0.050 0.000 0.949 10 S CB -0.224 62.993 63.200 0.027 0.000 0.774 10 S HN 0.524 nan 8.310 nan 0.000 0.510 11 A N -0.085 122.773 122.820 0.063 0.000 1.935 11 A HA 0.305 4.625 4.320 0.001 0.000 0.214 11 A C 1.136 178.824 177.584 0.174 0.000 1.178 11 A CA 0.856 52.956 52.037 0.104 0.000 0.640 11 A CB 0.135 19.190 19.000 0.090 0.000 0.825 11 A HN 0.388 nan 8.150 nan 0.000 0.447 12 T N -1.872 112.798 114.554 0.194 0.000 2.843 12 T HA 0.462 4.813 4.350 0.001 0.000 0.337 12 T C -1.169 173.659 174.700 0.213 0.000 1.754 12 T CA 0.071 62.322 62.100 0.252 0.000 1.052 12 T CB 1.055 70.126 68.868 0.338 0.000 1.588 12 T HN 0.627 nan 8.240 nan 0.000 0.493 13 T N 1.637 116.284 114.554 0.156 0.000 2.912 13 T HA 0.853 5.203 4.350 0.001 0.000 0.288 13 T C -2.870 171.938 174.700 0.179 0.000 1.030 13 T CA -1.835 60.367 62.100 0.170 0.000 1.020 13 T CB 1.645 70.456 68.868 -0.096 0.000 1.056 13 T HN 0.447 nan 8.240 nan 0.000 0.480 14 P HA 0.257 nan 4.420 nan 0.000 0.275 14 P C -0.219 177.287 177.300 0.343 0.000 1.227 14 P CA -0.452 62.765 63.100 0.195 0.000 0.781 14 P CB 0.581 32.357 31.700 0.127 0.000 0.906 15 V N 3.603 123.650 119.914 0.221 0.000 2.540 15 V HA -0.053 4.067 4.120 0.001 0.000 0.297 15 V C 1.216 177.451 176.094 0.234 0.000 1.024 15 V CA 0.238 62.674 62.300 0.227 0.000 1.105 15 V CB -0.400 31.512 31.823 0.150 0.000 0.938 15 V HN 0.635 nan 8.190 nan 0.000 0.482 16 D N 7.127 127.677 120.400 0.249 0.000 2.493 16 D HA 0.021 4.661 4.640 0.001 0.000 0.240 16 D C -1.438 174.941 176.300 0.131 0.000 1.142 16 D CA -1.314 52.784 54.000 0.163 0.000 0.872 16 D CB 1.769 42.639 40.800 0.116 0.000 1.173 16 D HN 0.258 nan 8.370 nan 0.000 0.467 17 P HA -0.138 nan 4.420 nan 0.000 0.217 17 P C 0.961 178.309 177.300 0.080 0.000 1.148 17 P CA 1.361 64.516 63.100 0.093 0.000 0.828 17 P CB 0.263 32.015 31.700 0.086 0.000 0.783 18 R N -1.096 119.448 120.500 0.073 0.000 2.090 18 R HA -0.024 4.316 4.340 0.001 0.000 0.228 18 R C 2.149 178.501 176.300 0.086 0.000 1.110 18 R CA 0.829 56.970 56.100 0.069 0.000 0.973 18 R CB -1.396 28.936 30.300 0.054 0.000 0.869 18 R HN 0.087 nan 8.270 nan 0.000 0.440 19 V N 0.966 120.938 119.914 0.098 0.000 2.261 19 V HA -0.235 3.885 4.120 0.001 0.000 0.246 19 V C 2.359 178.521 176.094 0.112 0.000 1.047 19 V CA 2.031 64.396 62.300 0.109 0.000 1.015 19 V CB -0.838 31.063 31.823 0.130 0.000 0.642 19 V HN 0.428 nan 8.190 nan 0.000 0.446 20 A N -0.518 122.368 122.820 0.109 0.000 1.883 20 A HA -0.309 4.011 4.320 0.001 0.000 0.217 20 A C 2.295 179.942 177.584 0.105 0.000 1.186 20 A CA 2.197 54.297 52.037 0.105 0.000 0.624 20 A CB -0.603 18.450 19.000 0.090 0.000 0.822 20 A HN 0.628 nan 8.150 nan 0.000 0.444 21 E N -0.501 119.755 120.200 0.094 0.000 2.058 21 E HA -0.274 4.077 4.350 0.001 0.000 0.194 21 E C 2.010 178.682 176.600 0.120 0.000 0.997 21 E CA 1.651 58.105 56.400 0.089 0.000 0.801 21 E CB -0.076 29.667 29.700 0.072 0.000 0.746 21 E HN 0.414 nan 8.360 nan 0.000 0.450 22 K N 0.246 120.732 120.400 0.143 0.000 2.032 22 K HA -0.108 4.213 4.320 0.001 0.000 0.209 22 K C 2.080 178.873 176.600 0.322 0.000 1.048 22 K CA 1.670 58.088 56.287 0.218 0.000 0.927 22 K CB -0.201 32.400 32.500 0.169 0.000 0.712 22 K HN 0.186 nan 8.250 nan 0.000 0.441 23 M N -0.713 119.029 119.600 0.237 0.000 2.149 23 M HA -0.220 4.260 4.480 0.001 0.000 0.261 23 M C 2.613 179.090 176.300 0.296 0.000 1.064 23 M CA 2.197 57.664 55.300 0.278 0.000 1.102 23 M CB -0.460 32.264 32.600 0.207 0.000 1.369 23 M HN 0.329 nan 8.290 nan 0.000 0.408 24 M N -0.566 119.145 119.600 0.185 0.000 2.358 24 M HA -0.155 4.325 4.480 0.001 0.000 0.264 24 M C 1.696 178.031 176.300 0.059 0.000 1.064 24 M CA 1.953 57.315 55.300 0.104 0.000 1.093 24 M CB -1.615 31.023 32.600 0.063 0.000 1.401 24 M HN 0.412 nan 8.290 nan 0.000 0.440 25 Q N -1.454 118.374 119.800 0.046 0.000 2.444 25 Q HA 0.207 4.548 4.340 0.001 0.000 0.206 25 Q C -0.169 175.520 176.000 -0.517 0.000 0.948 25 Q CA 0.596 56.254 55.803 -0.242 0.000 0.946 25 Q CB -0.012 28.503 28.738 -0.371 0.000 1.027 25 Q HN 0.870 nan 8.270 nan 0.000 0.513 26 F N -0.935 119.066 119.950 0.085 0.000 2.881 26 F HA 0.373 4.901 4.527 0.001 0.000 0.343 26 F C 0.716 176.580 175.800 0.107 0.000 1.233 26 F CA -0.059 58.007 58.000 0.109 0.000 1.262 26 F CB 0.461 39.529 39.000 0.113 0.000 0.980 26 F HN -0.004 nan 8.300 nan 0.000 0.506 27 M N -1.637 118.047 119.600 0.140 0.000 2.146 27 M HA 0.110 4.590 4.480 0.001 0.000 0.194 27 M C 0.927 177.246 176.300 0.031 0.000 1.652 27 M CA 0.341 55.670 55.300 0.048 0.000 0.986 27 M CB 0.585 33.152 32.600 -0.055 0.000 1.496 27 M HN 0.036 nan 8.290 nan 0.000 0.576 28 T N -1.045 113.505 114.554 -0.007 0.000 2.824 28 T HA 0.290 4.641 4.350 0.001 0.000 0.277 28 T C 0.729 175.351 174.700 -0.130 0.000 0.975 28 T CA -0.552 61.492 62.100 -0.093 0.000 0.966 28 T CB 1.265 70.085 68.868 -0.080 0.000 1.054 28 T HN 0.199 nan 8.240 nan 0.000 0.533 29 M N 0.649 120.076 119.600 -0.289 0.000 2.346 29 M HA -0.069 4.411 4.480 0.001 0.000 0.263 29 M C 1.020 177.331 176.300 0.019 0.000 1.064 29 M CA 1.617 56.722 55.300 -0.324 0.000 1.083 29 M CB -0.893 31.524 32.600 -0.304 0.000 1.399 29 M HN 0.625 nan 8.290 nan 0.000 0.435 30 D N -0.080 120.327 120.400 0.013 0.000 2.355 30 D HA 0.147 4.787 4.640 0.001 0.000 0.218 30 D C 1.071 177.401 176.300 0.051 0.000 1.004 30 D CA 0.794 54.818 54.000 0.039 0.000 0.880 30 D CB -0.053 40.745 40.800 -0.004 0.000 0.911 30 D HN 0.485 nan 8.370 nan 0.000 0.528 31 G N -0.523 108.331 108.800 0.090 0.000 2.971 31 G HA2 0.328 4.289 3.960 0.001 0.000 0.235 31 G HA3 0.328 4.289 3.960 0.001 0.000 0.235 31 G C -0.374 174.582 174.900 0.094 0.000 1.351 31 G CA -0.331 44.771 45.100 0.003 0.000 1.039 31 G HN -0.093 nan 8.290 nan 0.000 0.563 32 T N 1.530 116.035 114.554 -0.082 0.000 3.477 32 T HA 0.201 4.552 4.350 0.001 0.000 0.347 32 T C 0.526 175.325 174.700 0.164 0.000 1.567 32 T CA -0.225 61.876 62.100 0.001 0.000 1.169 32 T CB -0.513 68.320 68.868 -0.059 0.000 1.196 32 T HN 0.447 nan 8.240 nan 0.000 0.768 33 F N -0.299 119.727 119.950 0.128 0.000 2.765 33 F HA 0.505 5.032 4.527 0.000 0.000 0.302 33 F C 1.134 177.007 175.800 0.122 0.000 1.111 33 F CA -1.260 56.807 58.000 0.111 0.000 1.359 33 F CB -0.431 38.596 39.000 0.044 0.000 1.097 33 F HN 0.333 nan 8.300 nan 0.000 0.577 34 G N 1.494 109.993 108.800 -0.501 0.000 2.614 34 G HA2 -0.039 3.922 3.960 0.001 0.000 0.239 34 G HA3 -0.039 3.922 3.960 0.001 0.000 0.239 34 G C -0.696 174.171 174.900 -0.056 0.000 1.240 34 G CA -0.495 44.413 45.100 -0.319 0.000 0.842 34 G HN 0.319 nan 8.290 nan 0.000 0.584 35 N N 1.307 119.993 118.700 -0.024 0.000 2.408 35 N HA 0.216 4.957 4.740 0.001 0.000 0.257 35 N C -1.454 174.038 175.510 -0.030 0.000 1.064 35 N CA -2.138 50.906 53.050 -0.010 0.000 0.952 35 N CB 1.776 40.261 38.487 -0.004 0.000 1.093 35 N HN -0.020 nan 8.380 nan 0.000 0.490 36 P HA -0.068 nan 4.420 nan 0.000 0.221 36 P C 0.460 177.755 177.300 -0.008 0.000 1.145 36 P CA 0.918 64.015 63.100 -0.005 0.000 0.795 36 P CB 0.235 31.928 31.700 -0.011 0.000 0.775 37 A N -1.204 121.592 122.820 -0.041 0.000 2.208 37 A HA 0.068 4.388 4.320 0.001 0.000 0.209 37 A C 1.229 178.792 177.584 -0.035 0.000 1.161 37 A CA 0.361 52.379 52.037 -0.033 0.000 0.782 37 A CB -0.785 18.167 19.000 -0.080 0.000 0.816 37 A HN 0.057 nan 8.150 nan 0.000 0.477 38 S N 1.434 117.078 115.700 -0.093 0.000 3.065 38 S HA 0.147 4.618 4.470 0.001 0.000 0.311 38 S C 1.076 175.517 174.600 -0.266 0.000 1.204 38 S CA -0.422 57.646 58.200 -0.220 0.000 1.040 38 S CB -0.071 62.916 63.200 -0.355 0.000 1.436 38 S HN 0.414 nan 8.310 nan 0.000 0.532 39 R N 1.255 121.715 120.500 -0.066 0.000 2.276 39 R HA -0.014 4.326 4.340 0.001 0.000 0.203 39 R C 1.872 178.323 176.300 0.251 0.000 1.017 39 R CA 0.729 56.908 56.100 0.132 0.000 1.010 39 R CB -0.354 30.024 30.300 0.131 0.000 0.900 39 R HN 0.674 nan 8.270 nan 0.000 0.469 40 S N 0.027 115.709 115.700 -0.029 0.000 2.548 40 S HA 0.007 4.478 4.470 0.001 0.000 0.215 40 S C 0.677 175.229 174.600 -0.080 0.000 0.976 40 S CA -0.447 57.800 58.200 0.078 0.000 0.908 40 S CB -0.173 63.073 63.200 0.077 0.000 0.781 40 S HN 0.467 nan 8.310 nan 0.000 0.519 41 H N -1.155 117.605 119.070 -0.517 0.000 2.960 41 H HA 0.496 5.052 4.556 0.000 0.000 0.338 41 H C 0.498 174.778 175.328 -1.746 0.000 1.261 41 H CA -1.056 54.407 56.048 -0.975 0.000 1.136 41 H CB 1.103 30.652 29.762 -0.354 0.000 1.875 41 H HN -0.043 nan 8.280 nan 0.000 0.550 42 R N -0.089 119.715 120.500 -1.158 0.000 2.148 42 R HA -0.027 4.313 4.340 0.001 0.000 0.223 42 R C 0.998 177.065 176.300 -0.389 0.000 1.088 42 R CA 0.998 56.629 56.100 -0.783 0.000 0.985 42 R CB -0.163 29.888 30.300 -0.415 0.000 0.880 42 R HN 0.443 nan 8.270 nan 0.000 0.451 43 F N -0.338 119.523 119.950 -0.149 0.000 2.126 43 F HA -0.103 4.425 4.527 0.002 0.000 0.299 43 F C 2.495 178.194 175.800 -0.168 0.000 1.096 43 F CA 1.580 59.480 58.000 -0.167 0.000 1.255 43 F CB -0.738 38.111 39.000 -0.252 0.000 0.997 43 F HN 0.175 nan 8.300 nan 0.000 0.479 44 G N -0.592 108.175 108.800 -0.055 0.000 2.394 44 G HA2 -0.193 3.767 3.960 0.001 0.000 0.214 44 G HA3 -0.193 3.767 3.960 0.001 0.000 0.214 44 G C 1.301 176.211 174.900 0.017 0.000 1.176 44 G CA 0.588 45.605 45.100 -0.139 0.000 0.786 44 G HN 0.269 nan 8.290 nan 0.000 0.533 45 W N 0.688 121.970 121.300 -0.029 0.000 2.338 45 W HA -0.019 4.642 4.660 0.001 0.000 0.304 45 W C 2.556 179.071 176.519 -0.007 0.000 1.212 45 W CA 0.921 58.252 57.345 -0.022 0.000 1.264 45 W CB -1.244 28.202 29.460 -0.022 0.000 1.142 45 W HN 0.287 nan 8.180 nan 0.000 0.512 46 Q N 0.389 120.298 119.800 0.183 0.000 2.084 46 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 46 Q C 2.422 178.504 176.000 0.135 0.000 0.978 46 Q CA 2.528 58.404 55.803 0.121 0.000 0.844 46 Q CB -0.625 28.131 28.738 0.030 0.000 0.898 46 Q HN 0.116 nan 8.270 nan 0.000 0.426 47 A N 0.206 123.091 122.820 0.108 0.000 1.898 47 A HA -0.216 4.105 4.320 0.001 0.000 0.216 47 A C 1.986 179.611 177.584 0.068 0.000 1.181 47 A CA 1.617 53.717 52.037 0.106 0.000 0.620 47 A CB -0.707 18.329 19.000 0.060 0.000 0.819 47 A HN 0.554 nan 8.150 nan 0.000 0.442 48 E N -0.247 120.000 120.200 0.079 0.000 2.110 48 E HA -0.255 4.096 4.350 0.001 0.000 0.193 48 E C 1.982 178.617 176.600 0.058 0.000 0.988 48 E CA 1.364 57.803 56.400 0.066 0.000 0.804 48 E CB -0.152 29.607 29.700 0.098 0.000 0.745 48 E HN 0.751 nan 8.360 nan 0.000 0.458 49 E N -0.250 119.998 120.200 0.081 0.000 2.077 49 E HA -0.204 4.147 4.350 0.001 0.000 0.193 49 E C 1.906 178.534 176.600 0.047 0.000 0.989 49 E CA 1.023 57.464 56.400 0.068 0.000 0.800 49 E CB -0.131 29.623 29.700 0.090 0.000 0.746 49 E HN 0.350 nan 8.360 nan 0.000 0.452 50 A N 0.375 123.223 122.820 0.046 0.000 1.930 50 A HA -0.096 4.224 4.320 0.001 0.000 0.217 50 A C 2.361 179.868 177.584 -0.129 0.000 1.175 50 A CA 1.089 53.099 52.037 -0.045 0.000 0.627 50 A CB -0.478 18.457 19.000 -0.107 0.000 0.815 50 A HN 0.215 nan 8.150 nan 0.000 0.443 51 V N 0.508 120.364 119.914 -0.098 0.000 2.295 51 V HA -0.272 3.849 4.120 0.001 0.000 0.246 51 V C 2.354 178.459 176.094 0.017 0.000 1.049 51 V CA 2.544 64.791 62.300 -0.089 0.000 1.024 51 V CB -0.734 31.048 31.823 -0.068 0.000 0.648 51 V HN 0.699 nan 8.190 nan 0.000 0.447 52 D N -0.293 120.126 120.400 0.032 0.000 2.144 52 D HA -0.134 4.507 4.640 0.001 0.000 0.200 52 D C 1.967 178.290 176.300 0.038 0.000 0.978 52 D CA 1.173 55.203 54.000 0.050 0.000 0.833 52 D CB -0.141 40.682 40.800 0.039 0.000 0.961 52 D HN 0.442 nan 8.370 nan 0.000 0.470 53 I N 0.369 120.950 120.570 0.019 0.000 2.163 53 I HA -0.276 3.895 4.170 0.001 0.000 0.243 53 I C 2.428 178.552 176.117 0.012 0.000 1.085 53 I CA 1.241 62.549 61.300 0.013 0.000 1.347 53 I CB -0.291 37.714 38.000 0.008 0.000 1.044 53 I HN 0.048 nan 8.210 nan 0.000 0.408 54 A N 0.280 123.097 122.820 -0.006 0.000 1.930 54 A HA -0.218 4.103 4.320 0.001 0.000 0.217 54 A C 2.429 180.069 177.584 0.094 0.000 1.175 54 A CA 1.434 53.474 52.037 0.006 0.000 0.627 54 A CB -0.589 18.364 19.000 -0.078 0.000 0.815 54 A HN 0.317 nan 8.150 nan 0.000 0.443 55 R N -0.165 120.433 120.500 0.164 0.000 2.081 55 R HA -0.116 4.225 4.340 0.001 0.000 0.235 55 R C 1.870 178.182 176.300 0.019 0.000 1.131 55 R CA 1.481 57.661 56.100 0.133 0.000 0.960 55 R CB -0.283 30.103 30.300 0.143 0.000 0.856 55 R HN 0.590 nan 8.270 nan 0.000 0.436 56 N N 0.571 119.287 118.700 0.026 0.000 2.120 56 N HA -0.182 4.559 4.740 0.001 0.000 0.188 56 N C 1.742 177.258 175.510 0.010 0.000 1.024 56 N CA 1.299 54.357 53.050 0.013 0.000 0.852 56 N CB -0.113 38.384 38.487 0.017 0.000 1.003 56 N HN 0.399 nan 8.380 nan 0.000 0.424 57 Q N 0.532 120.341 119.800 0.016 0.000 2.135 57 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 57 Q C 2.097 178.114 176.000 0.029 0.000 0.981 57 Q CA 1.092 56.911 55.803 0.027 0.000 0.856 57 Q CB -0.045 28.714 28.738 0.034 0.000 0.902 57 Q HN 0.407 nan 8.270 nan 0.000 0.425 58 I N 0.095 120.642 120.570 -0.039 0.000 2.233 58 I HA -0.213 3.958 4.170 0.001 0.000 0.243 58 I C 2.354 178.427 176.117 -0.073 0.000 1.093 58 I CA 0.837 62.055 61.300 -0.136 0.000 1.380 58 I CB -0.309 37.467 38.000 -0.373 0.000 1.067 58 I HN 0.136 nan 8.210 nan 0.000 0.413 59 A N 0.374 123.159 122.820 -0.057 0.000 1.933 59 A HA -0.238 4.083 4.320 0.001 0.000 0.218 59 A C 1.926 179.498 177.584 -0.020 0.000 1.175 59 A CA 2.023 54.044 52.037 -0.026 0.000 0.628 59 A CB -0.573 18.428 19.000 0.001 0.000 0.814 59 A HN 0.346 nan 8.150 nan 0.000 0.444 60 D N -0.230 120.165 120.400 -0.007 0.000 2.144 60 D HA -0.110 4.530 4.640 0.001 0.000 0.200 60 D C 1.893 178.184 176.300 -0.016 0.000 0.978 60 D CA 0.642 54.639 54.000 -0.005 0.000 0.833 60 D CB -0.331 40.472 40.800 0.006 0.000 0.961 60 D HN 0.403 nan 8.370 nan 0.000 0.470 61 L N 0.885 122.103 121.223 -0.009 0.000 2.046 61 L HA -0.133 4.207 4.340 0.001 0.000 0.208 61 L C 1.958 178.779 176.870 -0.081 0.000 1.077 61 L CA 1.340 56.156 54.840 -0.041 0.000 0.747 61 L CB 0.042 42.079 42.059 -0.036 0.000 0.896 61 L HN 0.021 nan 8.230 nan 0.000 0.432 62 V N -3.838 116.012 119.914 -0.107 0.000 3.483 62 V HA 0.439 4.560 4.120 0.001 0.000 0.301 62 V C 1.070 177.094 176.094 -0.115 0.000 1.389 62 V CA 0.286 62.505 62.300 -0.135 0.000 1.101 62 V CB -0.348 31.342 31.823 -0.222 0.000 0.971 62 V HN 0.510 nan 8.190 nan 0.000 0.434 63 G N 0.222 108.978 108.800 -0.074 0.000 2.246 63 G HA2 0.016 3.977 3.960 0.001 0.000 0.273 63 G HA3 0.016 3.977 3.960 0.001 0.000 0.273 63 G C 0.217 175.093 174.900 -0.039 0.000 1.055 63 G CA 0.503 45.572 45.100 -0.051 0.000 0.851 63 G HN 1.634 nan 8.290 nan 0.000 0.500 64 A N -0.836 121.975 122.820 -0.016 0.000 2.313 64 A HA 0.758 5.079 4.320 0.001 0.000 0.323 64 A C 0.110 177.744 177.584 0.082 0.000 1.133 64 A CA -0.075 52.010 52.037 0.079 0.000 0.847 64 A CB 1.049 20.155 19.000 0.177 0.000 1.308 64 A HN 0.381 nan 8.150 nan 0.000 0.475 65 D N 0.256 120.722 120.400 0.111 0.000 2.255 65 D HA 0.233 4.873 4.640 0.001 0.000 0.249 65 D C -1.503 174.826 176.300 0.048 0.000 1.078 65 D CA -1.569 52.467 54.000 0.060 0.000 0.896 65 D CB 1.411 42.239 40.800 0.047 0.000 1.194 65 D HN 0.129 nan 8.370 nan 0.000 0.429 66 P HA -0.158 nan 4.420 nan 0.000 0.216 66 P C 1.004 178.288 177.300 -0.026 0.000 1.150 66 P CA 1.061 64.158 63.100 -0.006 0.000 0.843 66 P CB 0.204 31.905 31.700 0.001 0.000 0.787 67 R N -0.063 120.427 120.500 -0.017 0.000 2.293 67 R HA -0.085 4.256 4.340 0.001 0.000 0.219 67 R C 1.963 178.224 176.300 -0.066 0.000 1.091 67 R CA 0.901 56.980 56.100 -0.035 0.000 1.004 67 R CB -0.471 29.815 30.300 -0.025 0.000 0.865 67 R HN 0.404 nan 8.270 nan 0.000 0.469 68 E N -0.264 119.902 120.200 -0.055 0.000 2.479 68 E HA 0.047 4.398 4.350 0.001 0.000 0.193 68 E C -0.279 176.250 176.600 -0.118 0.000 1.049 68 E CA 0.014 56.338 56.400 -0.128 0.000 0.870 68 E CB 0.510 30.154 29.700 -0.092 0.000 0.944 68 E HN 0.104 nan 8.360 nan 0.000 0.492 69 I N 2.201 122.713 120.570 -0.096 0.000 2.312 69 I HA 0.169 4.340 4.170 0.001 0.000 0.290 69 I C -0.162 175.774 176.117 -0.302 0.000 1.008 69 I CA -0.583 60.616 61.300 -0.169 0.000 1.226 69 I CB 1.216 39.068 38.000 -0.248 0.000 1.371 69 I HN -0.261 nan 8.210 nan 0.000 0.468 70 V N 7.564 127.324 119.914 -0.258 0.000 2.370 70 V HA 0.364 4.484 4.120 0.001 0.000 0.283 70 V C 0.007 175.969 176.094 -0.219 0.000 1.023 70 V CA -0.646 61.531 62.300 -0.205 0.000 0.857 70 V CB 1.285 33.037 31.823 -0.118 0.000 0.985 70 V HN 0.356 nan 8.190 nan 0.000 0.443 71 F N 3.736 123.682 119.950 -0.007 0.000 2.443 71 F HA 0.500 5.028 4.527 0.001 0.000 0.353 71 F C 1.063 176.855 175.800 -0.013 0.000 1.101 71 F CA 0.247 58.239 58.000 -0.013 0.000 1.226 71 F CB 1.461 40.441 39.000 -0.033 0.000 1.140 71 F HN 0.626 nan 8.300 nan 0.000 0.557 72 T N -2.330 112.346 114.554 0.203 0.000 2.804 72 T HA 0.281 4.631 4.350 0.001 0.000 0.290 72 T C 0.562 175.319 174.700 0.095 0.000 1.099 72 T CA -0.207 61.955 62.100 0.104 0.000 1.011 72 T CB 1.281 70.181 68.868 0.053 0.000 1.291 72 T HN 0.448 nan 8.240 nan 0.000 0.523 73 S N -1.064 114.670 115.700 0.057 0.000 2.603 73 S HA 0.551 5.022 4.470 0.001 0.000 0.220 73 S C 1.050 175.682 174.600 0.053 0.000 0.967 73 S CA 0.196 58.421 58.200 0.041 0.000 0.920 73 S CB -0.885 62.331 63.200 0.026 0.000 0.773 73 S HN 1.775 nan 8.310 nan 0.000 0.529 74 G N -0.672 108.172 108.800 0.074 0.000 2.336 74 G HA2 0.466 4.426 3.960 0.001 0.000 0.300 74 G HA3 0.466 4.426 3.960 0.001 0.000 0.300 74 G C 0.318 175.263 174.900 0.076 0.000 1.375 74 G CA -0.285 44.872 45.100 0.096 0.000 0.885 74 G HN 0.572 nan 8.290 nan 0.000 0.599 75 A N -0.742 122.123 122.820 0.076 0.000 1.969 75 A HA 0.167 4.487 4.320 0.001 0.000 0.218 75 A C 2.470 180.052 177.584 -0.003 0.000 1.169 75 A CA 2.920 54.971 52.037 0.023 0.000 0.635 75 A CB -0.935 18.060 19.000 -0.008 0.000 0.810 75 A HN 1.122 nan 8.150 nan 0.000 0.445 76 T N -0.280 114.282 114.554 0.014 0.000 2.622 76 T HA -0.211 4.140 4.350 0.001 0.000 0.266 76 T C 1.878 176.590 174.700 0.021 0.000 1.047 76 T CA 1.701 63.821 62.100 0.034 0.000 1.159 76 T CB -0.279 68.632 68.868 0.073 0.000 0.863 76 T HN 0.743 nan 8.240 nan 0.000 0.422 77 E N 0.643 120.855 120.200 0.020 0.000 2.085 77 E HA -0.150 4.201 4.350 0.001 0.000 0.194 77 E C 2.352 178.938 176.600 -0.023 0.000 0.994 77 E CA 1.363 57.764 56.400 0.002 0.000 0.801 77 E CB -0.125 29.581 29.700 0.011 0.000 0.743 77 E HN 0.352 nan 8.360 nan 0.000 0.453 78 S N 1.020 116.708 115.700 -0.019 0.000 2.365 78 S HA -0.191 4.280 4.470 0.001 0.000 0.225 78 S C 1.493 176.037 174.600 -0.093 0.000 1.039 78 S CA 1.486 59.655 58.200 -0.052 0.000 1.033 78 S CB -0.407 62.766 63.200 -0.045 0.000 0.887 78 S HN 0.368 nan 8.310 nan 0.000 0.447 79 D N 1.233 121.598 120.400 -0.059 0.000 2.097 79 D HA -0.059 4.582 4.640 0.001 0.000 0.195 79 D C 1.808 178.019 176.300 -0.148 0.000 0.989 79 D CA 1.030 54.975 54.000 -0.092 0.000 0.827 79 D CB -0.741 40.074 40.800 0.025 0.000 0.966 79 D HN 0.296 nan 8.370 nan 0.000 0.456 80 N N 0.411 119.063 118.700 -0.081 0.000 2.069 80 N HA -0.111 4.630 4.740 0.001 0.000 0.191 80 N C 1.835 177.275 175.510 -0.117 0.000 1.031 80 N CA 0.487 53.489 53.050 -0.081 0.000 0.852 80 N CB -0.282 38.180 38.487 -0.041 0.000 1.018 80 N HN 0.125 nan 8.380 nan 0.000 0.423 81 L N 0.132 121.286 121.223 -0.116 0.000 2.027 81 L HA -0.099 4.241 4.340 0.001 0.000 0.206 81 L C 2.060 178.831 176.870 -0.165 0.000 1.074 81 L CA 1.301 56.069 54.840 -0.120 0.000 0.745 81 L CB -0.513 41.484 42.059 -0.103 0.000 0.898 81 L HN 0.217 nan 8.230 nan 0.000 0.433 82 A N 0.366 123.041 122.820 -0.242 0.000 1.858 82 A HA -0.230 4.091 4.320 0.001 0.000 0.216 82 A C 2.060 179.463 177.584 -0.302 0.000 1.190 82 A CA 1.939 53.779 52.037 -0.328 0.000 0.617 82 A CB -0.686 17.930 19.000 -0.640 0.000 0.827 82 A HN 0.473 nan 8.150 nan 0.000 0.443 83 I N -0.911 119.455 120.570 -0.339 0.000 2.233 83 I HA -0.200 3.971 4.170 0.001 0.000 0.243 83 I C 2.434 178.427 176.117 -0.207 0.000 1.093 83 I CA 1.468 62.618 61.300 -0.249 0.000 1.380 83 I CB -0.268 37.597 38.000 -0.224 0.000 1.067 83 I HN 0.239 nan 8.210 nan 0.000 0.413 84 K N 0.894 121.184 120.400 -0.183 0.000 2.103 84 K HA -0.036 4.284 4.320 0.001 0.000 0.204 84 K C 2.185 178.718 176.600 -0.112 0.000 1.052 84 K CA 1.263 57.446 56.287 -0.172 0.000 0.945 84 K CB -0.393 32.037 32.500 -0.116 0.000 0.722 84 K HN 0.400 nan 8.250 nan 0.000 0.443 85 G N 1.233 109.980 108.800 -0.089 0.000 2.421 85 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 85 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 85 G C 1.619 176.525 174.900 0.009 0.000 1.171 85 G CA 0.934 46.008 45.100 -0.043 0.000 0.775 85 G HN 0.343 nan 8.290 nan 0.000 0.543 86 A N 1.040 123.864 122.820 0.006 0.000 1.897 86 A HA 0.397 4.717 4.320 0.001 0.000 0.215 86 A C 2.809 180.527 177.584 0.223 0.000 1.181 86 A CA 1.991 54.122 52.037 0.158 0.000 0.620 86 A CB -0.771 18.308 19.000 0.131 0.000 0.821 86 A HN 0.739 nan 8.150 nan 0.000 0.443 87 A N 0.454 123.288 122.820 0.023 0.000 1.883 87 A HA -0.226 4.094 4.320 0.001 0.000 0.217 87 A C 2.003 179.679 177.584 0.153 0.000 1.186 87 A CA 1.770 53.769 52.037 -0.063 0.000 0.624 87 A CB -0.691 17.921 19.000 -0.647 0.000 0.822 87 A HN 0.587 nan 8.150 nan 0.000 0.444 88 N N -1.520 117.236 118.700 0.094 0.000 2.188 88 N HA -0.108 4.632 4.740 0.001 0.000 0.184 88 N C 1.579 177.172 175.510 0.138 0.000 1.018 88 N CA 1.428 54.596 53.050 0.195 0.000 0.858 88 N CB -0.338 38.218 38.487 0.114 0.000 0.989 88 N HN 0.553 nan 8.380 nan 0.000 0.426 89 F N 0.601 120.520 119.950 -0.053 0.000 2.146 89 F HA -0.133 4.395 4.527 0.001 0.000 0.298 89 F C 1.188 176.812 175.800 -0.294 0.000 1.096 89 F CA 1.300 59.154 58.000 -0.243 0.000 1.275 89 F CB -0.080 38.642 39.000 -0.464 0.000 1.008 89 F HN 0.003 nan 8.300 nan 0.000 0.480 90 Y N 0.474 120.943 120.300 0.282 0.000 2.524 90 Y HA 0.058 4.609 4.550 0.002 0.000 0.266 90 Y C 2.128 178.111 175.900 0.139 0.000 1.180 90 Y CA 0.037 58.260 58.100 0.205 0.000 1.244 90 Y CB -0.641 37.955 38.460 0.226 0.000 1.125 90 Y HN 0.246 nan 8.280 nan 0.000 0.524 91 Q N 0.631 120.576 119.800 0.242 0.000 2.226 91 Q HA -0.203 4.137 4.340 0.001 0.000 0.204 91 Q C 1.338 177.375 176.000 0.062 0.000 0.975 91 Q CA 1.513 57.433 55.803 0.196 0.000 0.866 91 Q CB -0.208 28.632 28.738 0.171 0.000 0.915 91 Q HN 0.353 nan 8.270 nan 0.000 0.440 92 K N 0.669 121.090 120.400 0.034 0.000 2.366 92 K HA -0.054 4.267 4.320 0.001 0.000 0.198 92 K C 1.886 178.508 176.600 0.037 0.000 1.044 92 K CA 0.990 57.279 56.287 0.004 0.000 0.973 92 K CB 0.125 32.608 32.500 -0.028 0.000 0.767 92 K HN 0.189 nan 8.250 nan 0.000 0.475 93 K N 0.005 120.461 120.400 0.092 0.000 2.243 93 K HA -0.002 4.319 4.320 0.001 0.000 0.201 93 K C 0.215 176.865 176.600 0.084 0.000 1.051 93 K CA 0.785 57.131 56.287 0.100 0.000 0.970 93 K CB 0.475 33.070 32.500 0.159 0.000 0.755 93 K HN 0.163 nan 8.250 nan 0.000 0.465 94 G N -0.295 108.563 108.800 0.097 0.000 2.340 94 G HA2 0.131 4.092 3.960 0.001 0.000 0.298 94 G HA3 0.131 4.092 3.960 0.001 0.000 0.298 94 G C -1.128 173.845 174.900 0.122 0.000 1.498 94 G CA -0.732 44.422 45.100 0.090 0.000 0.847 94 G HN -0.039 nan 8.290 nan 0.000 0.594 95 K N 0.061 120.523 120.400 0.103 0.000 2.469 95 K HA 0.116 4.436 4.320 0.001 0.000 0.204 95 K C 0.059 176.826 176.600 0.279 0.000 1.047 95 K CA -0.402 55.959 56.287 0.123 0.000 1.072 95 K CB 0.828 33.218 32.500 -0.184 0.000 0.863 95 K HN 0.654 nan 8.250 nan 0.000 0.530 96 H N 0.914 120.058 119.070 0.124 0.000 2.489 96 H HA 0.404 4.960 4.556 0.001 0.000 0.322 96 H C -0.943 174.432 175.328 0.077 0.000 1.091 96 H CA -0.333 55.766 56.048 0.086 0.000 1.291 96 H CB 0.750 30.535 29.762 0.038 0.000 1.436 96 H HN -0.043 nan 8.280 nan 0.000 0.480 97 I N 6.441 126.755 120.570 -0.427 0.000 2.545 97 I HA 0.273 4.444 4.170 0.001 0.000 0.292 97 I C -0.451 175.330 176.117 -0.559 0.000 1.040 97 I CA -0.781 60.291 61.300 -0.381 0.000 1.068 97 I CB 2.362 40.249 38.000 -0.187 0.000 1.251 97 I HN 0.454 nan 8.210 nan 0.000 0.424 98 I N 4.285 124.628 120.570 -0.378 0.000 2.433 98 I HA 0.517 4.687 4.170 0.001 0.000 0.292 98 I C -0.015 176.017 176.117 -0.142 0.000 1.001 98 I CA -0.182 60.963 61.300 -0.259 0.000 1.119 98 I CB 2.129 40.036 38.000 -0.155 0.000 1.289 98 I HN 0.542 nan 8.210 nan 0.000 0.438 99 T N 2.797 117.270 114.554 -0.136 0.000 2.654 99 T HA 0.451 4.802 4.350 0.001 0.000 0.289 99 T C -1.084 173.649 174.700 0.054 0.000 1.062 99 T CA -0.415 61.671 62.100 -0.023 0.000 1.041 99 T CB 1.976 70.835 68.868 -0.015 0.000 1.417 99 T HN 0.545 nan 8.240 nan 0.000 0.510 100 S N -0.173 115.600 115.700 0.121 0.000 2.549 100 S HA 0.431 4.901 4.470 0.001 0.000 0.297 100 S C 0.804 175.535 174.600 0.218 0.000 1.115 100 S CA -0.520 57.767 58.200 0.146 0.000 1.059 100 S CB 1.174 64.441 63.200 0.112 0.000 1.046 100 S HN 0.680 nan 8.310 nan 0.000 0.506 101 K N 1.281 121.803 120.400 0.202 0.000 2.360 101 K HA -0.046 4.274 4.320 0.001 0.000 0.201 101 K C 1.422 178.151 176.600 0.216 0.000 1.046 101 K CA 1.594 57.996 56.287 0.191 0.000 0.945 101 K CB -0.213 32.364 32.500 0.130 0.000 0.750 101 K HN 0.815 nan 8.250 nan 0.000 0.464 102 T N -1.473 113.181 114.554 0.167 0.000 3.105 102 T HA 0.119 4.469 4.350 0.001 0.000 0.253 102 T C 0.307 175.103 174.700 0.160 0.000 1.047 102 T CA -0.432 61.741 62.100 0.121 0.000 0.944 102 T CB 0.151 69.036 68.868 0.029 0.000 1.016 102 T HN -0.104 nan 8.240 nan 0.000 0.544 103 E N 2.183 122.513 120.200 0.217 0.000 2.422 103 E HA 0.077 4.428 4.350 0.001 0.000 0.260 103 E C -0.014 176.766 176.600 0.299 0.000 1.108 103 E CA 0.004 56.536 56.400 0.220 0.000 0.943 103 E CB 0.424 30.246 29.700 0.203 0.000 0.961 103 E HN 0.628 nan 8.360 nan 0.000 0.443 104 H N 1.581 120.753 119.070 0.170 0.000 2.852 104 H HA -0.022 4.535 4.556 0.001 0.000 0.362 104 H C 1.119 176.545 175.328 0.164 0.000 1.122 104 H CA 0.142 56.301 56.048 0.185 0.000 1.419 104 H CB 0.757 30.587 29.762 0.113 0.000 1.401 104 H HN 0.172 nan 8.280 nan 0.000 0.609 105 K N 3.345 123.611 120.400 -0.223 0.000 2.211 105 K HA -0.141 4.180 4.320 0.001 0.000 0.204 105 K C 2.049 178.690 176.600 0.068 0.000 1.047 105 K CA 1.132 57.337 56.287 -0.137 0.000 0.935 105 K CB -0.588 31.764 32.500 -0.247 0.000 0.728 105 K HN 0.709 nan 8.250 nan 0.000 0.452 106 A N 0.851 123.880 122.820 0.348 0.000 1.978 106 A HA -0.131 4.190 4.320 0.001 0.000 0.220 106 A C 2.458 180.130 177.584 0.146 0.000 1.170 106 A CA 1.630 53.821 52.037 0.256 0.000 0.636 106 A CB -0.409 18.756 19.000 0.275 0.000 0.810 106 A HN 0.083 nan 8.150 nan 0.000 0.448 107 V N -0.379 119.639 119.914 0.174 0.000 2.379 107 V HA -0.128 3.993 4.120 0.001 0.000 0.243 107 V C 2.504 178.666 176.094 0.113 0.000 1.035 107 V CA 1.510 63.887 62.300 0.128 0.000 1.035 107 V CB -0.615 31.309 31.823 0.169 0.000 0.673 107 V HN 0.550 nan 8.190 nan 0.000 0.457 108 L N -0.056 121.236 121.223 0.114 0.000 2.017 108 L HA -0.166 4.174 4.340 0.001 0.000 0.208 108 L C 2.286 179.196 176.870 0.066 0.000 1.073 108 L CA 1.602 56.509 54.840 0.112 0.000 0.745 108 L CB -0.711 41.335 42.059 -0.022 0.000 0.894 108 L HN 0.330 nan 8.230 nan 0.000 0.432 109 D N -0.894 119.511 120.400 0.008 0.000 2.224 109 D HA -0.114 4.526 4.640 0.001 0.000 0.205 109 D C 2.176 178.488 176.300 0.020 0.000 0.965 109 D CA 1.107 55.105 54.000 -0.004 0.000 0.852 109 D CB -0.115 40.670 40.800 -0.024 0.000 0.947 109 D HN 0.210 nan 8.370 nan 0.000 0.494 110 T N -0.024 114.544 114.554 0.024 0.000 2.674 110 T HA -0.149 4.202 4.350 0.001 0.000 0.265 110 T C 2.208 176.906 174.700 -0.003 0.000 1.039 110 T CA 0.985 63.085 62.100 0.000 0.000 1.150 110 T CB -0.490 68.368 68.868 -0.018 0.000 0.864 110 T HN 0.240 nan 8.240 nan 0.000 0.427 111 C N 0.900 120.219 119.300 0.031 0.000 2.429 111 C HA -0.002 4.459 4.460 0.001 0.000 0.277 111 C C 2.861 177.918 174.990 0.111 0.000 1.262 111 C CA 0.580 59.623 59.018 0.041 0.000 1.733 111 C CB -0.955 26.826 27.740 0.070 0.000 2.010 111 C HN 0.534 nan 8.230 nan 0.000 0.483 112 R N 0.747 121.335 120.500 0.146 0.000 2.096 112 R HA -0.190 4.151 4.340 0.001 0.000 0.235 112 R C 2.242 178.589 176.300 0.078 0.000 1.127 112 R CA 1.805 57.979 56.100 0.123 0.000 0.968 112 R CB -0.345 29.991 30.300 0.060 0.000 0.861 112 R HN 0.513 nan 8.270 nan 0.000 0.440 113 Q N 0.629 120.459 119.800 0.049 0.000 2.119 113 Q HA -0.089 4.251 4.340 0.001 0.000 0.201 113 Q C 1.887 177.923 176.000 0.060 0.000 0.972 113 Q CA 1.630 57.458 55.803 0.042 0.000 0.847 113 Q CB -0.196 28.554 28.738 0.021 0.000 0.903 113 Q HN 0.480 nan 8.270 nan 0.000 0.433 114 L N 0.105 121.351 121.223 0.037 0.000 2.141 114 L HA -0.125 4.215 4.340 0.001 0.000 0.209 114 L C 2.241 179.249 176.870 0.230 0.000 1.094 114 L CA 1.249 56.129 54.840 0.066 0.000 0.763 114 L CB -0.393 41.550 42.059 -0.193 0.000 0.908 114 L HN 0.310 nan 8.230 nan 0.000 0.437 115 E N 0.072 120.371 120.200 0.166 0.000 2.077 115 E HA -0.227 4.124 4.350 0.001 0.000 0.193 115 E C 2.299 178.980 176.600 0.136 0.000 0.989 115 E CA 0.933 57.433 56.400 0.166 0.000 0.800 115 E CB -0.074 29.717 29.700 0.152 0.000 0.746 115 E HN 0.401 nan 8.360 nan 0.000 0.452 116 R N 0.781 121.348 120.500 0.111 0.000 2.127 116 R HA -0.154 4.187 4.340 0.001 0.000 0.238 116 R C 1.657 178.015 176.300 0.096 0.000 1.134 116 R CA 1.207 57.358 56.100 0.085 0.000 0.975 116 R CB -0.072 30.268 30.300 0.066 0.000 0.865 116 R HN 0.247 nan 8.270 nan 0.000 0.447 117 E N -1.217 119.074 120.200 0.150 0.000 2.479 117 E HA 0.075 4.426 4.350 0.001 0.000 0.193 117 E C 0.694 177.371 176.600 0.128 0.000 1.049 117 E CA 0.339 56.840 56.400 0.170 0.000 0.870 117 E CB 0.849 30.704 29.700 0.259 0.000 0.944 117 E HN 0.534 nan 8.360 nan 0.000 0.492 118 G N 0.830 109.694 108.800 0.106 0.000 2.179 118 G HA2 -0.240 3.721 3.960 0.001 0.000 0.220 118 G HA3 -0.240 3.721 3.960 0.001 0.000 0.220 118 G C -0.045 174.801 174.900 -0.090 0.000 0.990 118 G CA -0.591 44.497 45.100 -0.021 0.000 0.646 118 G HN 0.161 nan 8.290 nan 0.000 0.517 119 F N 1.665 121.633 119.950 0.031 0.000 2.389 119 F HA 0.520 5.047 4.527 0.001 0.000 0.337 119 F C 0.942 176.767 175.800 0.042 0.000 1.112 119 F CA 0.092 58.112 58.000 0.034 0.000 1.192 119 F CB 0.879 39.892 39.000 0.022 0.000 1.185 119 F HN 0.305 nan 8.300 nan 0.000 0.552 120 E N 1.349 121.686 120.200 0.227 0.000 2.179 120 E HA 0.630 4.981 4.350 0.001 0.000 0.275 120 E C -1.854 174.852 176.600 0.177 0.000 0.945 120 E CA -0.759 55.755 56.400 0.190 0.000 0.792 120 E CB 1.746 31.545 29.700 0.165 0.000 1.125 120 E HN 0.362 nan 8.360 nan 0.000 0.397 121 V N 3.467 123.425 119.914 0.073 0.000 2.487 121 V HA 0.319 4.440 4.120 0.001 0.000 0.298 121 V C -0.336 175.650 176.094 -0.180 0.000 1.028 121 V CA -0.838 61.362 62.300 -0.166 0.000 0.860 121 V CB 1.927 33.536 31.823 -0.355 0.000 0.991 121 V HN 0.843 nan 8.190 nan 0.000 0.427 122 T N 4.784 119.226 114.554 -0.187 0.000 2.744 122 T HA 0.512 4.863 4.350 0.001 0.000 0.291 122 T C -0.765 173.812 174.700 -0.206 0.000 0.957 122 T CA 0.001 62.069 62.100 -0.054 0.000 1.002 122 T CB 0.182 69.121 68.868 0.118 0.000 0.919 122 T HN 0.445 nan 8.240 nan 0.000 0.468 123 Y N 3.188 123.520 120.300 0.054 0.000 2.504 123 Y HA 0.386 4.936 4.550 0.001 0.000 0.339 123 Y C 0.495 176.422 175.900 0.045 0.000 0.974 123 Y CA -0.960 57.166 58.100 0.044 0.000 1.232 123 Y CB 0.295 38.778 38.460 0.039 0.000 1.108 123 Y HN 0.422 nan 8.280 nan 0.000 0.509 124 L N 3.753 125.066 121.223 0.150 0.000 2.410 124 L HA 0.396 4.736 4.340 0.001 0.000 0.273 124 L C 0.600 177.532 176.870 0.103 0.000 1.152 124 L CA -0.544 54.358 54.840 0.103 0.000 0.855 124 L CB 0.666 42.764 42.059 0.065 0.000 1.129 124 L HN 0.671 nan 8.230 nan 0.000 0.463 125 A N 6.582 129.449 122.820 0.079 0.000 2.363 125 A HA 0.605 4.926 4.320 0.001 0.000 0.270 125 A C -2.131 175.479 177.584 0.044 0.000 1.121 125 A CA -1.175 50.899 52.037 0.061 0.000 0.800 125 A CB -0.001 19.027 19.000 0.047 0.000 1.052 125 A HN 0.491 nan 8.150 nan 0.000 0.493 126 P HA 0.250 nan 4.420 nan 0.000 0.278 126 P C -0.589 176.718 177.300 0.012 0.000 1.266 126 P CA -0.384 62.730 63.100 0.024 0.000 0.807 126 P CB 0.667 32.378 31.700 0.018 0.000 1.094 127 Q N -0.315 119.490 119.800 0.007 0.000 2.407 127 Q HA 0.139 4.480 4.340 0.001 0.000 0.214 127 Q C 1.476 177.470 176.000 -0.009 0.000 1.043 127 Q CA -0.384 55.420 55.803 0.001 0.000 0.983 127 Q CB 0.262 29.002 28.738 0.004 0.000 1.211 127 Q HN 0.253 nan 8.270 nan 0.000 0.564 128 R N 1.474 121.965 120.500 -0.015 0.000 2.159 128 R HA -0.178 4.163 4.340 0.001 0.000 0.237 128 R C 1.142 177.421 176.300 -0.035 0.000 1.131 128 R CA 2.139 58.221 56.100 -0.030 0.000 0.982 128 R CB -0.355 29.926 30.300 -0.033 0.000 0.868 128 R HN 0.731 nan 8.270 nan 0.000 0.453 129 N N -1.104 117.582 118.700 -0.024 0.000 2.461 129 N HA 0.092 4.832 4.740 0.001 0.000 0.188 129 N C 0.982 176.477 175.510 -0.026 0.000 1.134 129 N CA 0.906 53.940 53.050 -0.028 0.000 0.878 129 N CB 0.173 38.652 38.487 -0.013 0.000 0.972 129 N HN 0.346 nan 8.380 nan 0.000 0.456 130 G N -0.317 108.471 108.800 -0.020 0.000 2.194 130 G HA2 -0.209 3.752 3.960 0.001 0.000 0.236 130 G HA3 -0.209 3.752 3.960 0.001 0.000 0.236 130 G C -0.223 174.679 174.900 0.003 0.000 0.987 130 G CA 0.020 45.112 45.100 -0.014 0.000 0.635 130 G HN 0.268 nan 8.290 nan 0.000 0.520 131 I N 2.553 123.128 120.570 0.007 0.000 2.529 131 I HA 0.246 4.417 4.170 0.001 0.000 0.284 131 I C 1.042 177.168 176.117 0.015 0.000 1.082 131 I CA -0.746 60.562 61.300 0.015 0.000 1.406 131 I CB 0.701 38.711 38.000 0.017 0.000 1.405 131 I HN -0.011 nan 8.210 nan 0.000 0.548 132 I N 4.878 125.459 120.570 0.018 0.000 2.496 132 I HA 0.007 4.178 4.170 0.001 0.000 0.285 132 I C 0.587 176.707 176.117 0.006 0.000 1.080 132 I CA -0.199 61.111 61.300 0.016 0.000 1.404 132 I CB 0.293 38.305 38.000 0.020 0.000 1.403 132 I HN 0.475 nan 8.210 nan 0.000 0.539 133 D N 6.374 126.777 120.400 0.006 0.000 2.358 133 D HA 0.062 4.702 4.640 0.001 0.000 0.258 133 D C 1.136 177.432 176.300 -0.008 0.000 1.223 133 D CA -0.018 53.982 54.000 0.000 0.000 0.886 133 D CB 0.854 41.657 40.800 0.004 0.000 1.120 133 D HN 0.398 nan 8.370 nan 0.000 0.482 134 L N 3.402 124.615 121.223 -0.017 0.000 2.265 134 L HA -0.158 4.182 4.340 0.001 0.000 0.215 134 L C 1.992 178.847 176.870 -0.026 0.000 1.117 134 L CA 0.975 55.797 54.840 -0.030 0.000 0.782 134 L CB -0.167 41.868 42.059 -0.039 0.000 0.914 134 L HN 0.339 nan 8.230 nan 0.000 0.441 135 K N -0.058 120.333 120.400 -0.016 0.000 2.167 135 K HA -0.098 4.223 4.320 0.001 0.000 0.203 135 K C 1.924 178.521 176.600 -0.006 0.000 1.052 135 K CA 0.663 56.943 56.287 -0.012 0.000 0.956 135 K CB 0.053 32.549 32.500 -0.008 0.000 0.735 135 K HN 0.224 nan 8.250 nan 0.000 0.451 136 E N 0.656 120.855 120.200 -0.001 0.000 2.072 136 E HA -0.174 4.177 4.350 0.001 0.000 0.191 136 E C 1.818 178.422 176.600 0.007 0.000 0.985 136 E CA 0.713 57.117 56.400 0.007 0.000 0.801 136 E CB -0.008 29.700 29.700 0.013 0.000 0.750 136 E HN 0.088 nan 8.360 nan 0.000 0.452 137 L N 1.697 122.917 121.223 -0.004 0.000 2.012 137 L HA -0.247 4.093 4.340 0.001 0.000 0.210 137 L C 2.209 179.072 176.870 -0.012 0.000 1.073 137 L CA 2.061 56.894 54.840 -0.012 0.000 0.748 137 L CB -0.454 41.581 42.059 -0.040 0.000 0.891 137 L HN 0.120 nan 8.230 nan 0.000 0.431 138 E N -0.674 119.515 120.200 -0.019 0.000 2.110 138 E HA -0.238 4.113 4.350 0.001 0.000 0.193 138 E C 2.041 178.640 176.600 -0.002 0.000 0.988 138 E CA 1.120 57.510 56.400 -0.016 0.000 0.804 138 E CB -0.187 29.500 29.700 -0.021 0.000 0.745 138 E HN 0.628 nan 8.360 nan 0.000 0.458 139 A N 1.101 123.922 122.820 0.002 0.000 1.933 139 A HA -0.083 4.237 4.320 0.001 0.000 0.218 139 A C 2.340 179.934 177.584 0.016 0.000 1.175 139 A CA 1.728 53.769 52.037 0.006 0.000 0.628 139 A CB -0.601 18.403 19.000 0.006 0.000 0.814 139 A HN 0.413 nan 8.150 nan 0.000 0.444 140 A N -0.917 121.923 122.820 0.033 0.000 2.014 140 A HA 0.231 4.552 4.320 0.001 0.000 0.218 140 A C 1.268 178.921 177.584 0.115 0.000 1.163 140 A CA 0.370 52.452 52.037 0.074 0.000 0.652 140 A CB -0.415 18.643 19.000 0.097 0.000 0.808 140 A HN 0.531 nan 8.150 nan 0.000 0.449 141 M N 1.269 120.913 119.600 0.073 0.000 2.269 141 M HA 0.153 4.634 4.480 0.001 0.000 0.350 141 M C 0.177 176.508 176.300 0.050 0.000 1.429 141 M CA 0.749 56.093 55.300 0.073 0.000 1.063 141 M CB 0.323 32.936 32.600 0.023 0.000 1.841 141 M HN 0.332 nan 8.290 nan 0.000 0.455 142 R N 1.649 122.192 120.500 0.072 0.000 2.950 142 R HA 0.350 4.690 4.340 0.001 0.000 0.253 142 R C -0.017 176.304 176.300 0.035 0.000 1.168 142 R CA -1.150 54.964 56.100 0.022 0.000 1.014 142 R CB 0.765 31.044 30.300 -0.035 0.000 1.228 142 R HN 0.527 nan 8.270 nan 0.000 0.487 143 D N 1.179 121.588 120.400 0.015 0.000 2.264 143 D HA -0.122 4.519 4.640 0.001 0.000 0.208 143 D C 0.664 176.984 176.300 0.033 0.000 0.966 143 D CA 1.420 55.431 54.000 0.018 0.000 0.864 143 D CB 0.067 40.871 40.800 0.007 0.000 0.933 143 D HN 0.523 nan 8.370 nan 0.000 0.499 144 D N -0.233 120.193 120.400 0.044 0.000 2.368 144 D HA -0.035 4.606 4.640 0.001 0.000 0.218 144 D C -0.083 176.297 176.300 0.133 0.000 1.112 144 D CA -0.065 53.976 54.000 0.068 0.000 0.834 144 D CB -0.424 40.403 40.800 0.045 0.000 0.953 144 D HN -0.218 nan 8.370 nan 0.000 0.505 145 T N 1.715 116.360 114.554 0.151 0.000 2.779 145 T HA 0.267 4.618 4.350 0.001 0.000 0.296 145 T C 1.582 176.324 174.700 0.069 0.000 0.938 145 T CA -0.415 61.786 62.100 0.169 0.000 1.119 145 T CB 0.935 69.914 68.868 0.185 0.000 0.891 145 T HN 0.249 nan 8.240 nan 0.000 0.526 146 I N 1.043 121.649 120.570 0.059 0.000 3.708 146 I HA 0.500 4.671 4.170 0.001 0.000 0.302 146 I C -0.047 176.062 176.117 -0.014 0.000 1.255 146 I CA -0.037 61.280 61.300 0.028 0.000 1.362 146 I CB 0.340 38.410 38.000 0.116 0.000 1.100 146 I HN 0.302 nan 8.210 nan 0.000 0.434 147 L N 1.277 122.491 121.223 -0.015 0.000 2.482 147 L HA 0.692 5.033 4.340 0.001 0.000 0.263 147 L C -1.353 175.503 176.870 -0.023 0.000 0.957 147 L CA -0.670 54.164 54.840 -0.010 0.000 0.836 147 L CB 2.310 44.362 42.059 -0.011 0.000 1.324 147 L HN -0.140 nan 8.230 nan 0.000 0.406 148 V N 2.795 122.743 119.914 0.057 0.000 2.656 148 V HA 0.732 4.853 4.120 0.001 0.000 0.307 148 V C -0.488 175.737 176.094 0.218 0.000 1.051 148 V CA -0.516 61.837 62.300 0.087 0.000 0.893 148 V CB 1.925 33.782 31.823 0.055 0.000 0.999 148 V HN 0.785 nan 8.190 nan 0.000 0.426 149 S N 5.474 121.271 115.700 0.161 0.000 2.659 149 S HA 0.801 5.272 4.470 0.001 0.000 0.312 149 S C -1.036 173.661 174.600 0.162 0.000 1.114 149 S CA -0.374 57.938 58.200 0.187 0.000 1.063 149 S CB 0.332 63.660 63.200 0.213 0.000 0.996 149 S HN 0.561 nan 8.310 nan 0.000 0.478 150 I N 5.798 126.475 120.570 0.179 0.000 2.548 150 I HA 0.345 4.516 4.170 0.001 0.000 0.287 150 I C 0.091 176.242 176.117 0.056 0.000 1.103 150 I CA -0.725 60.668 61.300 0.154 0.000 1.049 150 I CB 2.174 40.298 38.000 0.206 0.000 1.232 150 I HN 0.656 nan 8.210 nan 0.000 0.429 151 M N 3.865 123.486 119.600 0.036 0.000 2.240 151 M HA 0.280 4.760 4.480 0.001 0.000 0.333 151 M C 0.606 176.956 176.300 0.082 0.000 1.110 151 M CA 0.253 55.557 55.300 0.007 0.000 1.173 151 M CB 1.072 33.692 32.600 0.034 0.000 1.458 151 M HN 0.713 nan 8.290 nan 0.000 0.458 152 H N 1.696 120.734 119.070 -0.054 0.000 2.261 152 H HA 0.133 4.689 4.556 0.001 0.000 0.301 152 H C -0.378 174.942 175.328 -0.013 0.000 1.067 152 H CA 1.015 57.046 56.048 -0.028 0.000 1.297 152 H CB 0.546 30.284 29.762 -0.040 0.000 1.377 152 H HN 0.527 nan 8.280 nan 0.000 0.492 153 V N 1.425 121.350 119.914 0.017 0.000 2.495 153 V HA 0.073 4.194 4.120 0.001 0.000 0.298 153 V C -0.582 175.503 176.094 -0.014 0.000 1.031 153 V CA -0.778 61.486 62.300 -0.060 0.000 0.871 153 V CB 1.469 33.205 31.823 -0.146 0.000 0.988 153 V HN 0.396 nan 8.190 nan 0.000 0.432 154 N N 3.767 122.461 118.700 -0.010 0.000 2.497 154 N HA 0.079 4.820 4.740 0.001 0.000 0.271 154 N C 1.377 176.881 175.510 -0.010 0.000 1.142 154 N CA -0.200 52.849 53.050 -0.000 0.000 0.965 154 N CB 0.738 39.218 38.487 -0.012 0.000 1.077 154 N HN 0.754 nan 8.380 nan 0.000 0.462 155 N N 3.236 121.945 118.700 0.014 0.000 2.396 155 N HA -0.145 4.596 4.740 0.001 0.000 0.180 155 N C 0.347 175.852 175.510 -0.007 0.000 1.028 155 N CA 1.175 54.235 53.050 0.017 0.000 0.893 155 N CB 0.023 38.556 38.487 0.077 0.000 0.967 155 N HN 0.681 nan 8.380 nan 0.000 0.440 156 E N 0.552 120.729 120.200 -0.038 0.000 2.102 156 E HA 0.073 4.424 4.350 0.001 0.000 0.190 156 E C 1.844 178.402 176.600 -0.069 0.000 0.971 156 E CA 0.902 57.258 56.400 -0.073 0.000 0.821 156 E CB 0.209 29.826 29.700 -0.139 0.000 0.777 156 E HN 0.573 nan 8.360 nan 0.000 0.460 157 I N -4.822 115.707 120.570 -0.068 0.000 4.227 157 I HA 0.459 4.630 4.170 0.001 0.000 0.334 157 I C 1.278 177.359 176.117 -0.060 0.000 1.341 157 I CA 0.383 61.642 61.300 -0.069 0.000 1.123 157 I CB 1.112 39.062 38.000 -0.082 0.000 1.097 157 I HN 0.134 nan 8.210 nan 0.000 0.399 158 G N 2.054 110.825 108.800 -0.049 0.000 2.179 158 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 158 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 158 G C 0.289 175.160 174.900 -0.049 0.000 0.977 158 G CA 0.279 45.349 45.100 -0.050 0.000 0.641 158 G HN 0.389 nan 8.290 nan 0.000 0.533 159 V N 0.688 120.578 119.914 -0.039 0.000 2.763 159 V HA 0.407 4.527 4.120 0.001 0.000 0.306 159 V C 0.789 176.878 176.094 -0.008 0.000 1.059 159 V CA 0.303 62.591 62.300 -0.021 0.000 1.138 159 V CB 1.461 33.275 31.823 -0.015 0.000 0.940 159 V HN 0.505 nan 8.190 nan 0.000 0.489 160 V N 7.332 127.252 119.914 0.009 0.000 2.347 160 V HA 0.393 4.514 4.120 0.001 0.000 0.280 160 V C 0.102 176.236 176.094 0.067 0.000 1.021 160 V CA -0.752 61.563 62.300 0.026 0.000 0.847 160 V CB 1.373 33.198 31.823 0.003 0.000 0.990 160 V HN 0.876 nan 8.190 nan 0.000 0.444 161 Q N 2.040 121.905 119.800 0.109 0.000 2.354 161 Q HA 0.200 4.540 4.340 0.001 0.000 0.244 161 Q C -0.067 175.990 176.000 0.095 0.000 0.969 161 Q CA -0.393 55.464 55.803 0.091 0.000 0.885 161 Q CB 1.056 29.852 28.738 0.096 0.000 1.241 161 Q HN 0.667 nan 8.270 nan 0.000 0.461 162 D N 2.154 122.577 120.400 0.038 0.000 2.551 162 D HA 0.057 4.698 4.640 0.001 0.000 0.223 162 D C 1.214 177.518 176.300 0.006 0.000 1.144 162 D CA -0.177 53.829 54.000 0.010 0.000 1.025 162 D CB -0.363 40.423 40.800 -0.024 0.000 1.085 162 D HN 0.574 nan 8.370 nan 0.000 0.506 163 I N -0.351 120.231 120.570 0.021 0.000 2.493 163 I HA -0.099 4.072 4.170 0.001 0.000 0.254 163 I C 1.852 178.009 176.117 0.066 0.000 1.160 163 I CA 0.715 62.060 61.300 0.075 0.000 1.445 163 I CB -0.104 37.855 38.000 -0.069 0.000 1.086 163 I HN 0.150 nan 8.210 nan 0.000 0.433 164 A N 1.683 124.497 122.820 -0.009 0.000 1.873 164 A HA 0.043 4.364 4.320 0.001 0.000 0.215 164 A C 2.602 180.167 177.584 -0.032 0.000 1.186 164 A CA 1.846 53.874 52.037 -0.014 0.000 0.616 164 A CB -1.047 17.939 19.000 -0.024 0.000 0.823 164 A HN 0.572 nan 8.150 nan 0.000 0.442 165 A N -0.054 122.736 122.820 -0.049 0.000 1.898 165 A HA -0.053 4.267 4.320 0.001 0.000 0.216 165 A C 2.106 179.617 177.584 -0.123 0.000 1.181 165 A CA 1.484 53.479 52.037 -0.070 0.000 0.620 165 A CB -0.647 18.317 19.000 -0.060 0.000 0.819 165 A HN 0.495 nan 8.150 nan 0.000 0.442 166 I N -0.119 120.343 120.570 -0.179 0.000 2.208 166 I HA -0.218 3.952 4.170 0.001 0.000 0.245 166 I C 2.719 178.537 176.117 -0.499 0.000 1.097 166 I CA 1.155 62.227 61.300 -0.380 0.000 1.363 166 I CB -0.732 36.951 38.000 -0.528 0.000 1.051 166 I HN 0.381 nan 8.210 nan 0.000 0.413 167 G N 0.509 109.122 108.800 -0.312 0.000 2.469 167 G HA2 -0.238 3.722 3.960 0.001 0.000 0.219 167 G HA3 -0.238 3.722 3.960 0.001 0.000 0.219 167 G C 1.563 176.423 174.900 -0.068 0.000 1.150 167 G CA 0.675 45.734 45.100 -0.068 0.000 0.763 167 G HN 0.329 nan 8.290 nan 0.000 0.561 168 E N 0.219 120.376 120.200 -0.072 0.000 2.077 168 E HA -0.086 4.265 4.350 0.001 0.000 0.193 168 E C 2.673 179.231 176.600 -0.069 0.000 0.989 168 E CA 0.820 57.188 56.400 -0.054 0.000 0.800 168 E CB -0.353 29.320 29.700 -0.045 0.000 0.746 168 E HN 0.491 nan 8.360 nan 0.000 0.452 169 M N 0.095 119.633 119.600 -0.103 0.000 2.108 169 M HA -0.200 4.280 4.480 0.001 0.000 0.261 169 M C 2.620 178.861 176.300 -0.098 0.000 1.066 169 M CA 1.308 56.547 55.300 -0.101 0.000 1.107 169 M CB -0.431 32.093 32.600 -0.127 0.000 1.356 169 M HN 0.165 nan 8.290 nan 0.000 0.406 170 C N -0.703 118.517 119.300 -0.133 0.000 2.476 170 C HA -0.089 4.372 4.460 0.001 0.000 0.278 170 C C 2.769 177.731 174.990 -0.046 0.000 1.274 170 C CA 0.742 59.704 59.018 -0.094 0.000 1.713 170 C CB -0.966 26.712 27.740 -0.103 0.000 2.039 170 C HN 0.506 nan 8.230 nan 0.000 0.484 171 R N 1.832 122.313 120.500 -0.032 0.000 2.091 171 R HA -0.081 4.260 4.340 0.001 0.000 0.238 171 R C 2.084 178.372 176.300 -0.020 0.000 1.136 171 R CA 2.044 58.136 56.100 -0.014 0.000 0.959 171 R CB -0.698 29.602 30.300 -0.001 0.000 0.856 171 R HN 0.451 nan 8.270 nan 0.000 0.437 172 A N -0.026 122.779 122.820 -0.026 0.000 2.070 172 A HA -0.089 4.232 4.320 0.001 0.000 0.220 172 A C 1.788 179.359 177.584 -0.021 0.000 1.159 172 A CA 1.422 53.446 52.037 -0.022 0.000 0.656 172 A CB -0.257 18.728 19.000 -0.025 0.000 0.800 172 A HN 0.360 nan 8.150 nan 0.000 0.453 173 R N -1.844 118.641 120.500 -0.026 0.000 2.397 173 R HA 0.271 4.612 4.340 0.001 0.000 0.241 173 R C 0.992 177.278 176.300 -0.024 0.000 0.914 173 R CA 0.449 56.536 56.100 -0.022 0.000 1.071 173 R CB 0.272 30.558 30.300 -0.023 0.000 1.116 173 R HN 0.573 nan 8.270 nan 0.000 0.524 174 G N 2.017 110.800 108.800 -0.029 0.000 2.221 174 G HA2 -0.273 3.688 3.960 0.001 0.000 0.265 174 G HA3 -0.273 3.688 3.960 0.001 0.000 0.265 174 G C 0.000 174.859 174.900 -0.069 0.000 1.041 174 G CA 0.041 45.115 45.100 -0.044 0.000 0.807 174 G HN 0.236 nan 8.290 nan 0.000 0.502 175 I N 0.869 121.405 120.570 -0.055 0.000 2.392 175 I HA 0.337 4.508 4.170 0.001 0.000 0.295 175 I C 0.744 176.833 176.117 -0.046 0.000 0.985 175 I CA -1.326 59.940 61.300 -0.058 0.000 1.221 175 I CB 1.200 39.179 38.000 -0.035 0.000 1.366 175 I HN -0.102 nan 8.210 nan 0.000 0.467 176 I N 6.217 126.742 120.570 -0.076 0.000 2.533 176 I HA -0.044 4.126 4.170 0.001 0.000 0.284 176 I C -0.358 175.822 176.117 0.105 0.000 1.109 176 I CA 0.080 61.362 61.300 -0.030 0.000 1.412 176 I CB -0.232 37.719 38.000 -0.081 0.000 1.396 176 I HN 0.419 nan 8.210 nan 0.000 0.543 177 Y N 7.526 127.812 120.300 -0.023 0.000 2.369 177 Y HA 0.292 4.842 4.550 0.001 0.000 0.337 177 Y C -0.142 175.779 175.900 0.035 0.000 0.961 177 Y CA -0.900 57.196 58.100 -0.007 0.000 1.186 177 Y CB 0.365 38.808 38.460 -0.029 0.000 1.139 177 Y HN 0.547 nan 8.280 nan 0.000 0.494 178 H N 5.951 124.900 119.070 -0.201 0.000 2.467 178 H HA 0.611 5.168 4.556 0.001 0.000 0.326 178 H C -1.573 173.426 175.328 -0.549 0.000 1.094 178 H CA -0.578 55.276 56.048 -0.324 0.000 1.253 178 H CB 1.454 31.125 29.762 -0.153 0.000 1.439 178 H HN 0.511 nan 8.280 nan 0.000 0.479 179 V N 5.437 124.667 119.914 -1.141 0.000 2.417 179 V HA 0.019 4.139 4.120 0.001 0.000 0.291 179 V C 0.079 175.648 176.094 -0.876 0.000 1.024 179 V CA -0.849 60.898 62.300 -0.921 0.000 0.861 179 V CB 1.519 32.952 31.823 -0.649 0.000 0.985 179 V HN 0.771 nan 8.190 nan 0.000 0.436 180 D N 4.337 124.388 120.400 -0.582 0.000 2.352 180 D HA 0.363 5.004 4.640 0.001 0.000 0.245 180 D C 0.536 176.759 176.300 -0.129 0.000 1.224 180 D CA -0.106 53.732 54.000 -0.269 0.000 0.879 180 D CB 1.661 42.408 40.800 -0.088 0.000 1.057 180 D HN 0.648 nan 8.370 nan 0.000 0.491 181 A N 3.185 125.945 122.820 -0.099 0.000 2.507 181 A HA 0.121 4.442 4.320 0.001 0.000 0.270 181 A C 1.757 179.406 177.584 0.109 0.000 1.318 181 A CA -0.250 51.827 52.037 0.066 0.000 0.924 181 A CB -0.049 19.053 19.000 0.170 0.000 1.061 181 A HN 0.530 nan 8.150 nan 0.000 0.516 182 T N 0.289 114.863 114.554 0.033 0.000 2.759 182 T HA -0.160 4.191 4.350 0.001 0.000 0.269 182 T C 1.702 176.395 174.700 -0.013 0.000 1.042 182 T CA 1.631 63.745 62.100 0.023 0.000 1.140 182 T CB -0.099 68.736 68.868 -0.054 0.000 0.864 182 T HN 0.505 nan 8.240 nan 0.000 0.455 183 Q N 0.416 120.199 119.800 -0.028 0.000 2.356 183 Q HA 0.161 4.502 4.340 0.001 0.000 0.205 183 Q C 2.367 178.319 176.000 -0.080 0.000 0.901 183 Q CA 0.584 56.353 55.803 -0.057 0.000 0.938 183 Q CB 0.322 29.030 28.738 -0.051 0.000 1.081 183 Q HN 0.694 nan 8.270 nan 0.000 0.517 184 S N -1.289 114.373 115.700 -0.062 0.000 2.497 184 S HA 0.085 4.556 4.470 0.001 0.000 0.221 184 S C 0.938 175.503 174.600 -0.060 0.000 1.037 184 S CA -0.304 57.822 58.200 -0.124 0.000 0.920 184 S CB -0.029 63.005 63.200 -0.277 0.000 0.800 184 S HN 0.070 nan 8.310 nan 0.000 0.505 185 V N 3.105 123.019 119.914 -0.000 0.000 2.599 185 V HA 0.453 4.573 4.120 0.001 0.000 0.300 185 V C 1.434 177.396 176.094 -0.220 0.000 1.034 185 V CA 1.334 63.585 62.300 -0.083 0.000 1.115 185 V CB -0.157 31.642 31.823 -0.039 0.000 0.934 185 V HN 1.019 nan 8.190 nan 0.000 0.485 186 G N 4.845 113.492 108.800 -0.256 0.000 2.196 186 G HA2 -0.322 3.639 3.960 0.001 0.000 0.268 186 G HA3 -0.322 3.639 3.960 0.001 0.000 0.268 186 G C 0.761 175.582 174.900 -0.132 0.000 0.975 186 G CA 0.987 45.949 45.100 -0.230 0.000 0.648 186 G HN 0.778 nan 8.290 nan 0.000 0.538 187 K N -1.303 119.028 120.400 -0.114 0.000 2.412 187 K HA 0.424 4.745 4.320 0.001 0.000 0.201 187 K C 0.906 177.454 176.600 -0.087 0.000 1.275 187 K CA 0.109 56.341 56.287 -0.092 0.000 0.910 187 K CB 0.459 32.900 32.500 -0.100 0.000 1.346 187 K HN 0.302 nan 8.250 nan 0.000 0.490 188 L N 3.519 124.684 121.223 -0.097 0.000 2.331 188 L HA 0.407 4.748 4.340 0.001 0.000 0.275 188 L C -2.376 174.488 176.870 -0.010 0.000 1.022 188 L CA -2.450 52.350 54.840 -0.066 0.000 0.812 188 L CB 1.201 43.178 42.059 -0.137 0.000 1.257 188 L HN -0.039 nan 8.230 nan 0.000 0.435 189 P HA 0.153 nan 4.420 nan 0.000 0.264 189 P C -0.889 176.437 177.300 0.043 0.000 1.193 189 P CA 0.389 63.493 63.100 0.008 0.000 0.763 189 P CB 0.763 32.464 31.700 0.001 0.000 0.810 190 I N 2.759 123.334 120.570 0.007 0.000 2.478 190 I HA 0.269 4.440 4.170 0.001 0.000 0.287 190 I C -0.342 175.746 176.117 -0.049 0.000 1.042 190 I CA -0.338 60.958 61.300 -0.007 0.000 1.067 190 I CB 2.218 40.223 38.000 0.008 0.000 1.233 190 I HN 0.192 nan 8.210 nan 0.000 0.431 191 D N 6.697 127.062 120.400 -0.059 0.000 2.421 191 D HA 0.236 4.877 4.640 0.001 0.000 0.254 191 D C 0.311 176.560 176.300 -0.085 0.000 1.238 191 D CA -0.417 53.543 54.000 -0.066 0.000 0.919 191 D CB 1.558 42.333 40.800 -0.041 0.000 1.152 191 D HN 0.210 nan 8.370 nan 0.000 0.552 192 L N 2.638 123.780 121.223 -0.135 0.000 2.465 192 L HA -0.039 4.302 4.340 0.001 0.000 0.224 192 L C 2.261 179.091 176.870 -0.066 0.000 1.145 192 L CA 0.980 55.713 54.840 -0.177 0.000 0.834 192 L CB -1.327 40.458 42.059 -0.456 0.000 0.944 192 L HN 0.478 nan 8.230 nan 0.000 0.451 193 S N -1.918 113.760 115.700 -0.036 0.000 2.481 193 S HA -0.107 4.364 4.470 0.001 0.000 0.231 193 S C 1.625 176.223 174.600 -0.003 0.000 0.996 193 S CA 0.516 58.715 58.200 -0.002 0.000 0.942 193 S CB 0.155 63.355 63.200 0.000 0.000 0.768 193 S HN 0.418 nan 8.310 nan 0.000 0.520 194 Q N -0.031 119.760 119.800 -0.016 0.000 2.499 194 Q HA 0.406 4.747 4.340 0.001 0.000 0.213 194 Q C 0.175 176.167 176.000 -0.013 0.000 0.929 194 Q CA -0.074 55.721 55.803 -0.013 0.000 0.904 194 Q CB -0.616 28.111 28.738 -0.017 0.000 1.052 194 Q HN 0.418 nan 8.270 nan 0.000 0.589 195 L N 2.552 123.758 121.223 -0.027 0.000 2.540 195 L HA -0.043 4.297 4.340 0.001 0.000 0.276 195 L C 0.237 177.110 176.870 0.005 0.000 1.212 195 L CA 0.772 55.597 54.840 -0.025 0.000 0.893 195 L CB 0.246 42.266 42.059 -0.065 0.000 1.138 195 L HN -0.057 nan 8.230 nan 0.000 0.491 196 K N 2.647 123.066 120.400 0.032 0.000 2.751 196 K HA 0.307 4.627 4.320 0.001 0.000 0.252 196 K C -0.959 175.721 176.600 0.133 0.000 1.277 196 K CA 0.002 56.329 56.287 0.066 0.000 1.226 196 K CB 0.043 32.572 32.500 0.049 0.000 1.658 196 K HN 0.309 nan 8.250 nan 0.000 0.303 197 V N 1.162 121.131 119.914 0.092 0.000 2.513 197 V HA 0.153 4.274 4.120 0.001 0.000 0.299 197 V C 0.374 176.549 176.094 0.135 0.000 1.035 197 V CA -0.629 61.706 62.300 0.059 0.000 0.889 197 V CB 1.848 33.600 31.823 -0.119 0.000 0.988 197 V HN 0.479 nan 8.190 nan 0.000 0.440 198 D N 2.940 123.402 120.400 0.102 0.000 2.323 198 D HA 0.211 4.852 4.640 0.001 0.000 0.218 198 D C 0.107 176.456 176.300 0.082 0.000 0.973 198 D CA 0.963 55.024 54.000 0.102 0.000 0.890 198 D CB 0.849 41.675 40.800 0.044 0.000 1.011 198 D HN 0.294 nan 8.370 nan 0.000 0.499 199 L N 0.624 121.894 121.223 0.078 0.000 2.408 199 L HA 0.514 4.855 4.340 0.001 0.000 0.268 199 L C -0.701 176.223 176.870 0.090 0.000 0.986 199 L CA -0.438 54.460 54.840 0.097 0.000 0.820 199 L CB 2.936 45.046 42.059 0.085 0.000 1.303 199 L HN -0.182 nan 8.230 nan 0.000 0.411 200 M N 2.007 121.635 119.600 0.047 0.000 2.271 200 M HA 0.484 4.965 4.480 0.001 0.000 0.285 200 M C -1.431 174.494 176.300 -0.624 0.000 1.059 200 M CA -0.126 55.001 55.300 -0.288 0.000 0.940 200 M CB 2.280 34.707 32.600 -0.288 0.000 1.636 200 M HN 0.564 nan 8.290 nan 0.000 0.460 201 S N 4.606 119.992 115.700 -0.523 0.000 2.480 201 S HA 0.776 5.247 4.470 0.001 0.000 0.286 201 S C -1.205 173.080 174.600 -0.526 0.000 1.180 201 S CA -0.376 57.558 58.200 -0.444 0.000 1.075 201 S CB 0.498 63.657 63.200 -0.068 0.000 0.996 201 S HN 0.528 nan 8.310 nan 0.000 0.487 202 F N 0.230 120.226 119.950 0.076 0.000 2.613 202 F HA 0.726 5.253 4.527 0.001 0.000 0.314 202 F C 0.441 176.310 175.800 0.114 0.000 1.075 202 F CA -0.963 57.103 58.000 0.109 0.000 0.945 202 F CB 1.748 40.879 39.000 0.218 0.000 1.310 202 F HN 0.467 nan 8.300 nan 0.000 0.467 203 S N -0.780 115.131 115.700 0.352 0.000 2.671 203 S HA 0.678 5.148 4.470 0.001 0.000 0.299 203 S C 0.586 175.363 174.600 0.295 0.000 1.116 203 S CA -0.023 58.324 58.200 0.245 0.000 0.912 203 S CB 1.554 64.817 63.200 0.105 0.000 1.130 203 S HN 0.894 nan 8.310 nan 0.000 0.501 204 G N -0.078 108.878 108.800 0.260 0.000 2.608 204 G HA2 0.026 3.987 3.960 0.001 0.000 0.210 204 G HA3 0.026 3.987 3.960 0.001 0.000 0.210 204 G C 0.820 175.838 174.900 0.197 0.000 1.139 204 G CA 0.585 45.844 45.100 0.265 0.000 0.812 204 G HN 0.924 nan 8.290 nan 0.000 0.529 205 H N -0.689 118.427 119.070 0.077 0.000 2.539 205 H HA 0.376 4.933 4.556 0.001 0.000 0.267 205 H C 1.587 176.908 175.328 -0.012 0.000 0.982 205 H CA 0.223 56.295 56.048 0.040 0.000 1.146 205 H CB 0.408 30.197 29.762 0.045 0.000 1.382 205 H HN 0.063 nan 8.280 nan 0.000 0.577 206 K N 0.489 120.701 120.400 -0.313 0.000 2.374 206 K HA 0.135 4.456 4.320 0.001 0.000 0.196 206 K C 0.134 176.540 176.600 -0.323 0.000 1.023 206 K CA 0.061 56.170 56.287 -0.296 0.000 1.103 206 K CB 0.773 33.119 32.500 -0.257 0.000 0.848 206 K HN 0.362 nan 8.250 nan 0.000 0.528 207 I N -0.029 120.375 120.570 -0.276 0.000 3.241 207 I HA 0.104 4.275 4.170 0.001 0.000 0.333 207 I C -0.987 175.068 176.117 -0.102 0.000 1.534 207 I CA -0.612 60.513 61.300 -0.293 0.000 0.979 207 I CB -0.275 37.614 38.000 -0.185 0.000 1.497 207 I HN 0.164 nan 8.210 nan 0.000 0.530 208 Y N -0.940 119.434 120.300 0.124 0.000 4.490 208 Y HA -0.236 4.314 4.550 0.001 0.000 0.233 208 Y C 1.094 177.078 175.900 0.139 0.000 1.101 208 Y CA 0.419 58.605 58.100 0.144 0.000 2.010 208 Y CB -2.040 36.496 38.460 0.126 0.000 1.622 208 Y HN 0.372 nan 8.280 nan 0.000 0.675 209 G N 0.091 109.018 108.800 0.212 0.000 2.531 209 G HA2 0.684 4.645 3.960 0.001 0.000 0.313 209 G HA3 0.684 4.645 3.960 0.001 0.000 0.313 209 G C -2.556 172.448 174.900 0.174 0.000 1.238 209 G CA -1.538 43.677 45.100 0.193 0.000 0.994 209 G HN -0.024 nan 8.290 nan 0.000 0.493 210 P HA 0.236 nan 4.420 nan 0.000 0.277 210 P C -0.488 176.872 177.300 0.099 0.000 1.240 210 P CA -0.406 62.753 63.100 0.099 0.000 0.798 210 P CB 1.267 32.997 31.700 0.051 0.000 0.979 211 K N 0.608 121.025 120.400 0.028 0.000 2.380 211 K HA 0.297 4.618 4.320 0.001 0.000 0.267 211 K C 1.126 177.688 176.600 -0.062 0.000 0.990 211 K CA 0.931 57.140 56.287 -0.131 0.000 0.946 211 K CB -0.452 31.891 32.500 -0.262 0.000 0.937 211 K HN 0.859 nan 8.250 nan 0.000 0.491 212 G N 1.206 109.970 108.800 -0.061 0.000 2.149 212 G HA2 -0.228 3.733 3.960 0.001 0.000 0.235 212 G HA3 -0.228 3.733 3.960 0.001 0.000 0.235 212 G C -0.495 174.400 174.900 -0.009 0.000 1.018 212 G CA -0.002 45.082 45.100 -0.028 0.000 0.728 212 G HN 0.462 nan 8.290 nan 0.000 0.508 213 I N -0.493 120.096 120.570 0.032 0.000 2.775 213 I HA 0.809 4.980 4.170 0.001 0.000 0.295 213 I C 0.168 176.357 176.117 0.119 0.000 1.287 213 I CA 0.242 61.566 61.300 0.041 0.000 1.029 213 I CB 1.917 39.896 38.000 -0.034 0.000 1.282 213 I HN 0.753 nan 8.210 nan 0.000 0.426 214 G N 4.017 112.910 108.800 0.155 0.000 2.682 214 G HA2 0.957 4.918 3.960 0.001 0.000 0.303 214 G HA3 0.957 4.918 3.960 0.001 0.000 0.303 214 G C -2.092 172.945 174.900 0.228 0.000 1.341 214 G CA -0.185 45.030 45.100 0.191 0.000 0.784 214 G HN 1.067 nan 8.290 nan 0.000 0.497 215 A N -1.305 121.635 122.820 0.201 0.000 2.594 215 A HA 0.795 5.116 4.320 0.001 0.000 0.291 215 A C -2.069 175.536 177.584 0.036 0.000 1.105 215 A CA -0.561 51.545 52.037 0.116 0.000 0.694 215 A CB 2.013 21.073 19.000 0.101 0.000 1.291 215 A HN 1.725 nan 8.150 nan 0.000 0.410 216 L N 0.883 122.080 121.223 -0.043 0.000 2.376 216 L HA 0.616 4.957 4.340 0.001 0.000 0.275 216 L C -1.072 175.772 176.870 -0.044 0.000 0.987 216 L CA -0.485 54.288 54.840 -0.112 0.000 0.828 216 L CB 1.408 43.401 42.059 -0.110 0.000 1.249 216 L HN 0.739 nan 8.230 nan 0.000 0.409 217 Y N 5.374 125.583 120.300 -0.152 0.000 2.402 217 Y HA 0.588 5.138 4.550 0.001 0.000 0.333 217 Y C -0.974 174.882 175.900 -0.074 0.000 1.076 217 Y CA -0.202 57.880 58.100 -0.031 0.000 1.299 217 Y CB 0.957 39.464 38.460 0.080 0.000 1.197 217 Y HN 0.379 nan 8.280 nan 0.000 0.517 218 V N 8.306 127.770 119.914 -0.749 0.000 2.380 218 V HA 0.317 4.438 4.120 0.001 0.000 0.286 218 V C -0.150 175.475 176.094 -0.782 0.000 1.015 218 V CA -1.090 60.847 62.300 -0.606 0.000 0.834 218 V CB 1.082 32.713 31.823 -0.320 0.000 1.009 218 V HN 0.794 nan 8.190 nan 0.000 0.428 219 R N 3.558 123.618 120.500 -0.733 0.000 2.480 219 R HA 0.099 4.439 4.340 0.001 0.000 0.303 219 R C 1.059 177.232 176.300 -0.212 0.000 0.985 219 R CA 0.359 56.214 56.100 -0.408 0.000 1.051 219 R CB 0.370 30.626 30.300 -0.074 0.000 0.935 219 R HN 0.625 nan 8.270 nan 0.000 0.410 220 R N 2.251 122.668 120.500 -0.138 0.000 2.210 220 R HA 0.053 4.394 4.340 0.001 0.000 0.203 220 R C 0.205 176.486 176.300 -0.032 0.000 1.010 220 R CA 0.724 56.776 56.100 -0.079 0.000 1.008 220 R CB 0.306 30.572 30.300 -0.057 0.000 0.923 220 R HN 0.393 nan 8.270 nan 0.000 0.469 221 K N 1.212 121.610 120.400 -0.003 0.000 2.656 221 K HA 0.216 4.536 4.320 0.001 0.000 0.253 221 K C -2.809 173.809 176.600 0.031 0.000 1.002 221 K CA -1.676 54.620 56.287 0.014 0.000 0.880 221 K CB 1.743 34.254 32.500 0.018 0.000 1.232 221 K HN -0.181 nan 8.250 nan 0.000 0.456 222 P HA 0.070 nan 4.420 nan 0.000 0.268 222 P C -0.666 176.635 177.300 0.001 0.000 1.204 222 P CA -0.334 62.774 63.100 0.013 0.000 0.768 222 P CB 0.593 32.301 31.700 0.014 0.000 0.842 223 R N 2.303 122.801 120.500 -0.004 0.000 2.480 223 R HA 0.220 4.560 4.340 0.001 0.000 0.303 223 R C -0.491 175.800 176.300 -0.015 0.000 0.985 223 R CA 0.149 56.235 56.100 -0.023 0.000 1.051 223 R CB -0.251 30.038 30.300 -0.017 0.000 0.935 223 R HN 0.333 nan 8.270 nan 0.000 0.410 224 V N 5.770 125.653 119.914 -0.052 0.000 2.581 224 V HA 0.604 4.724 4.120 0.001 0.000 0.303 224 V C -0.682 175.322 176.094 -0.151 0.000 1.041 224 V CA -0.742 61.542 62.300 -0.026 0.000 0.907 224 V CB 1.598 33.401 31.823 -0.032 0.000 0.994 224 V HN 0.801 nan 8.190 nan 0.000 0.442 225 R N 6.136 126.460 120.500 -0.293 0.000 2.778 225 R HA 0.692 5.033 4.340 0.001 0.000 0.277 225 R C -0.898 174.942 176.300 -0.767 0.000 0.977 225 R CA -0.548 55.103 56.100 -0.749 0.000 0.950 225 R CB 2.076 31.439 30.300 -1.563 0.000 1.165 225 R HN 0.861 nan 8.270 nan 0.000 0.474 226 I N -2.677 117.575 120.570 -0.530 0.000 2.865 226 I HA 0.481 4.652 4.170 0.001 0.000 0.302 226 I C -0.469 175.588 176.117 -0.100 0.000 1.140 226 I CA -1.081 60.068 61.300 -0.253 0.000 1.021 226 I CB 2.685 40.596 38.000 -0.149 0.000 1.233 226 I HN 0.323 nan 8.210 nan 0.000 0.427 227 E N 3.160 123.387 120.200 0.044 0.000 2.229 227 E HA 0.480 4.831 4.350 0.001 0.000 0.283 227 E C -0.040 176.556 176.600 -0.007 0.000 1.030 227 E CA -0.700 55.748 56.400 0.080 0.000 0.836 227 E CB 1.703 31.475 29.700 0.120 0.000 1.068 227 E HN 0.760 nan 8.360 nan 0.000 0.401 228 A N 3.160 125.953 122.820 -0.044 0.000 2.561 228 A HA -0.090 4.231 4.320 0.001 0.000 0.234 228 A C 0.757 178.213 177.584 -0.213 0.000 1.055 228 A CA 0.214 52.151 52.037 -0.166 0.000 0.756 228 A CB 0.330 19.172 19.000 -0.264 0.000 0.986 228 A HN 0.625 nan 8.150 nan 0.000 0.505 229 Q N 0.256 119.927 119.800 -0.215 0.000 2.317 229 Q HA 0.196 4.536 4.340 0.001 0.000 0.220 229 Q C -0.373 175.508 176.000 -0.200 0.000 0.873 229 Q CA 0.408 56.127 55.803 -0.139 0.000 0.936 229 Q CB 0.418 29.118 28.738 -0.063 0.000 1.105 229 Q HN 0.759 nan 8.270 nan 0.000 0.520 230 M N 0.985 120.395 119.600 -0.316 0.000 2.078 230 M HA 0.282 4.763 4.480 0.001 0.000 0.320 230 M C -1.505 174.602 176.300 -0.320 0.000 0.969 230 M CA -0.216 54.962 55.300 -0.203 0.000 0.929 230 M CB 1.015 33.564 32.600 -0.086 0.000 1.504 230 M HN -0.020 nan 8.290 nan 0.000 0.419 231 H N 1.885 120.962 119.070 0.012 0.000 2.499 231 H HA 0.830 5.386 4.556 0.001 0.000 0.340 231 H C 0.323 175.654 175.328 0.005 0.000 1.148 231 H CA -0.236 55.811 56.048 -0.001 0.000 1.215 231 H CB 1.716 31.475 29.762 -0.005 0.000 1.529 231 H HN 0.826 nan 8.280 nan 0.000 0.510 232 G N 0.247 109.106 108.800 0.098 0.000 2.596 232 G HA2 0.348 4.309 3.960 0.001 0.000 0.233 232 G HA3 0.348 4.309 3.960 0.001 0.000 0.233 232 G C 0.491 175.362 174.900 -0.049 0.000 2.234 232 G CA -0.119 45.014 45.100 0.055 0.000 0.878 232 G HN 1.170 nan 8.290 nan 0.000 0.491 233 G N -0.706 108.002 108.800 -0.153 0.000 2.192 233 G HA2 0.375 4.336 3.960 0.001 0.000 0.193 233 G HA3 0.375 4.336 3.960 0.001 0.000 0.193 233 G C 1.770 176.351 174.900 -0.531 0.000 0.999 233 G CA 1.231 46.114 45.100 -0.362 0.000 0.659 233 G HN 2.453 nan 8.290 nan 0.000 0.503 234 G N -0.209 108.375 108.800 -0.360 0.000 2.249 234 G HA2 -0.232 3.729 3.960 0.001 0.000 0.273 234 G HA3 -0.232 3.729 3.960 0.001 0.000 0.273 234 G C 0.316 175.085 174.900 -0.218 0.000 1.036 234 G CA 1.209 46.176 45.100 -0.221 0.000 0.824 234 G HN 1.368 nan 8.290 nan 0.000 0.504 235 H N -0.299 118.777 119.070 0.010 0.000 2.703 235 H HA 0.436 4.992 4.556 0.000 0.000 0.377 235 H C 0.996 176.326 175.328 0.004 0.000 1.392 235 H CA 0.246 56.301 56.048 0.013 0.000 1.458 235 H CB 0.381 30.155 29.762 0.021 0.000 1.529 235 H HN 0.252 nan 8.280 nan 0.000 0.619 236 E N 1.057 121.352 120.200 0.158 0.000 2.228 236 E HA -0.305 4.046 4.350 0.001 0.000 0.213 236 E C -0.437 176.173 176.600 0.018 0.000 1.282 236 E CA 0.662 57.104 56.400 0.071 0.000 0.707 236 E CB -1.175 28.559 29.700 0.056 0.000 1.150 236 E HN 0.683 nan 8.360 nan 0.000 0.362 237 R N -1.481 119.031 120.500 0.019 0.000 3.416 237 R HA -0.293 4.048 4.340 0.001 0.000 0.263 237 R C 1.145 177.430 176.300 -0.025 0.000 1.053 237 R CA 1.094 57.188 56.100 -0.009 0.000 0.705 237 R CB -2.196 28.089 30.300 -0.026 0.000 1.124 237 R HN 0.854 nan 8.270 nan 0.000 0.444 238 G N -0.993 107.793 108.800 -0.024 0.000 2.225 238 G HA2 -0.380 3.580 3.960 0.001 0.000 0.254 238 G HA3 -0.380 3.580 3.960 0.001 0.000 0.254 238 G C 0.682 175.552 174.900 -0.050 0.000 0.988 238 G CA 0.466 45.545 45.100 -0.035 0.000 0.625 238 G HN 0.383 nan 8.290 nan 0.000 0.527 239 M N -0.850 118.718 119.600 -0.052 0.000 2.510 239 M HA 0.298 4.779 4.480 0.001 0.000 0.256 239 M C 1.187 177.441 176.300 -0.077 0.000 1.132 239 M CA 0.595 55.850 55.300 -0.074 0.000 1.105 239 M CB 0.502 33.052 32.600 -0.084 0.000 1.375 239 M HN 0.062 nan 8.290 nan 0.000 0.477 240 R N 0.565 121.040 120.500 -0.041 0.000 2.983 240 R HA 0.273 4.614 4.340 0.001 0.000 0.290 240 R C -1.709 174.625 176.300 0.056 0.000 1.327 240 R CA 0.031 56.120 56.100 -0.019 0.000 1.062 240 R CB 1.174 31.475 30.300 0.002 0.000 1.307 240 R HN -0.038 nan 8.270 nan 0.000 0.389 241 S N 0.557 116.283 115.700 0.044 0.000 2.601 241 S HA 0.868 5.338 4.470 0.001 0.000 0.271 241 S C 0.275 175.003 174.600 0.212 0.000 1.305 241 S CA 0.535 58.853 58.200 0.196 0.000 1.022 241 S CB 1.583 64.826 63.200 0.072 0.000 0.940 241 S HN 0.882 nan 8.310 nan 0.000 0.525 242 G N 0.798 109.790 108.800 0.320 0.000 2.340 242 G HA2 0.113 4.074 3.960 0.001 0.000 0.527 242 G HA3 0.113 4.074 3.960 0.001 0.000 0.527 242 G C -0.762 174.097 174.900 -0.069 0.000 1.381 242 G CA -1.123 44.034 45.100 0.096 0.000 1.001 242 G HN 0.671 nan 8.290 nan 0.000 0.626 243 T N 0.830 115.341 114.554 -0.072 0.000 2.940 243 T HA 0.380 4.731 4.350 0.001 0.000 0.309 243 T C 0.558 175.206 174.700 -0.087 0.000 1.056 243 T CA 0.017 62.053 62.100 -0.107 0.000 1.137 243 T CB 0.610 69.451 68.868 -0.045 0.000 0.976 243 T HN 0.461 nan 8.240 nan 0.000 0.547 244 L N 6.312 127.472 121.223 -0.106 0.000 2.325 244 L HA 0.290 4.630 4.340 0.001 0.000 0.284 244 L C -1.705 175.095 176.870 -0.116 0.000 1.089 244 L CA -2.620 52.151 54.840 -0.116 0.000 0.836 244 L CB 0.288 42.276 42.059 -0.119 0.000 1.184 244 L HN 0.414 nan 8.230 nan 0.000 0.444 245 P HA 0.066 nan 4.420 nan 0.000 0.263 245 P C 1.196 178.371 177.300 -0.209 0.000 1.601 245 P CA -0.109 62.917 63.100 -0.123 0.000 1.161 245 P CB 0.516 32.117 31.700 -0.166 0.000 1.730 246 V N 3.290 123.155 119.914 -0.082 0.000 2.282 246 V HA -0.301 3.820 4.120 0.001 0.000 0.249 246 V C 2.711 178.700 176.094 -0.174 0.000 1.057 246 V CA 2.420 64.639 62.300 -0.136 0.000 1.032 246 V CB -1.528 30.292 31.823 -0.005 0.000 0.645 246 V HN 0.620 nan 8.190 nan 0.000 0.447 247 H N 0.191 119.229 119.070 -0.052 0.000 2.352 247 H HA -0.181 4.375 4.556 0.001 0.000 0.299 247 H C 2.073 177.359 175.328 -0.069 0.000 1.097 247 H CA 1.790 57.836 56.048 -0.003 0.000 1.311 247 H CB -0.610 29.215 29.762 0.105 0.000 1.377 247 H HN 0.422 nan 8.280 nan 0.000 0.504 248 Q N 0.796 120.127 119.800 -0.783 0.000 2.050 248 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 248 Q C 2.862 178.659 176.000 -0.338 0.000 0.980 248 Q CA 1.246 56.745 55.803 -0.506 0.000 0.840 248 Q CB -0.196 28.239 28.738 -0.505 0.000 0.898 248 Q HN 0.540 nan 8.270 nan 0.000 0.424 249 I N 0.114 120.423 120.570 -0.434 0.000 2.226 249 I HA -0.237 3.934 4.170 0.001 0.000 0.245 249 I C 2.336 178.237 176.117 -0.360 0.000 1.100 249 I CA 0.676 61.654 61.300 -0.537 0.000 1.374 249 I CB -0.208 37.285 38.000 -0.846 0.000 1.057 249 I HN -0.031 nan 8.210 nan 0.000 0.413 250 V N 0.863 120.562 119.914 -0.358 0.000 2.343 250 V HA -0.228 3.893 4.120 0.001 0.000 0.247 250 V C 2.562 178.564 176.094 -0.153 0.000 1.051 250 V CA 2.180 64.279 62.300 -0.334 0.000 1.036 250 V CB -1.400 30.042 31.823 -0.634 0.000 0.654 250 V HN 0.580 nan 8.190 nan 0.000 0.451 251 G N -0.987 107.754 108.800 -0.099 0.000 2.421 251 G HA2 -0.339 3.622 3.960 0.001 0.000 0.216 251 G HA3 -0.339 3.622 3.960 0.001 0.000 0.216 251 G C 1.651 176.565 174.900 0.024 0.000 1.171 251 G CA 1.217 46.315 45.100 -0.004 0.000 0.775 251 G HN 0.431 nan 8.290 nan 0.000 0.543 252 M N 0.816 120.404 119.600 -0.020 0.000 2.086 252 M HA 0.010 4.491 4.480 0.001 0.000 0.261 252 M C 2.663 178.958 176.300 -0.008 0.000 1.067 252 M CA 2.032 57.337 55.300 0.008 0.000 1.116 252 M CB -0.434 32.127 32.600 -0.065 0.000 1.348 252 M HN 0.236 nan 8.290 nan 0.000 0.407 253 G N -0.331 108.435 108.800 -0.058 0.000 2.469 253 G HA2 -0.316 3.644 3.960 0.001 0.000 0.219 253 G HA3 -0.316 3.644 3.960 0.001 0.000 0.219 253 G C 1.220 176.155 174.900 0.059 0.000 1.150 253 G CA 1.506 46.592 45.100 -0.024 0.000 0.763 253 G HN 0.558 nan 8.290 nan 0.000 0.561 254 E N 1.028 121.261 120.200 0.055 0.000 2.072 254 E HA 0.082 4.433 4.350 0.001 0.000 0.191 254 E C 2.670 179.345 176.600 0.124 0.000 0.985 254 E CA 1.447 57.895 56.400 0.079 0.000 0.801 254 E CB -0.641 29.100 29.700 0.067 0.000 0.750 254 E HN 0.276 nan 8.360 nan 0.000 0.452 255 A N -0.346 122.578 122.820 0.173 0.000 1.908 255 A HA -0.190 4.131 4.320 0.001 0.000 0.218 255 A C 2.004 179.719 177.584 0.219 0.000 1.181 255 A CA 1.674 53.840 52.037 0.215 0.000 0.627 255 A CB -0.986 18.176 19.000 0.271 0.000 0.818 255 A HN 0.440 nan 8.150 nan 0.000 0.445 256 Y N -0.690 119.620 120.300 0.015 0.000 2.395 256 Y HA -0.020 4.531 4.550 0.001 0.000 0.293 256 Y C 2.484 178.373 175.900 -0.019 0.000 1.123 256 Y CA 1.082 59.170 58.100 -0.021 0.000 1.227 256 Y CB -0.315 38.112 38.460 -0.055 0.000 1.012 256 Y HN 0.318 nan 8.280 nan 0.000 0.552 257 R N 0.383 120.969 120.500 0.143 0.000 2.062 257 R HA -0.121 4.219 4.340 0.001 0.000 0.229 257 R C 2.022 178.349 176.300 0.046 0.000 1.128 257 R CA 1.568 57.713 56.100 0.074 0.000 0.960 257 R CB -0.459 29.879 30.300 0.063 0.000 0.855 257 R HN 0.307 nan 8.270 nan 0.000 0.432 258 I N 0.945 121.547 120.570 0.053 0.000 2.179 258 I HA -0.261 3.910 4.170 0.001 0.000 0.242 258 I C 2.631 178.751 176.117 0.005 0.000 1.088 258 I CA 1.402 62.719 61.300 0.028 0.000 1.357 258 I CB -0.404 37.619 38.000 0.038 0.000 1.051 258 I HN 0.271 nan 8.210 nan 0.000 0.409 259 A N 0.589 123.408 122.820 -0.002 0.000 1.883 259 A HA -0.282 4.038 4.320 0.001 0.000 0.217 259 A C 2.396 179.947 177.584 -0.054 0.000 1.186 259 A CA 1.999 54.008 52.037 -0.047 0.000 0.624 259 A CB -0.607 18.313 19.000 -0.132 0.000 0.822 259 A HN 0.351 nan 8.150 nan 0.000 0.444 260 K N -0.858 119.516 120.400 -0.044 0.000 2.103 260 K HA -0.233 4.088 4.320 0.001 0.000 0.207 260 K C 1.972 178.556 176.600 -0.027 0.000 1.048 260 K CA 1.821 58.087 56.287 -0.036 0.000 0.930 260 K CB -0.089 32.400 32.500 -0.019 0.000 0.716 260 K HN 0.383 nan 8.250 nan 0.000 0.444 261 E N 0.635 120.824 120.200 -0.018 0.000 2.072 261 E HA -0.095 4.256 4.350 0.001 0.000 0.190 261 E C 1.106 177.691 176.600 -0.026 0.000 0.982 261 E CA 1.340 57.729 56.400 -0.018 0.000 0.803 261 E CB 0.269 29.962 29.700 -0.011 0.000 0.755 261 E HN 0.350 nan 8.360 nan 0.000 0.453 262 E N -0.793 119.387 120.200 -0.033 0.000 2.476 262 E HA 0.094 4.444 4.350 0.001 0.000 0.199 262 E C 1.692 178.264 176.600 -0.046 0.000 1.021 262 E CA -0.228 56.146 56.400 -0.044 0.000 0.907 262 E CB 0.128 29.794 29.700 -0.057 0.000 0.974 262 E HN 0.210 nan 8.360 nan 0.000 0.489 263 M N 1.179 120.754 119.600 -0.043 0.000 2.073 263 M HA -0.240 4.241 4.480 0.001 0.000 0.258 263 M C 2.278 178.554 176.300 -0.041 0.000 1.070 263 M CA 2.047 57.321 55.300 -0.044 0.000 1.103 263 M CB -0.030 32.539 32.600 -0.051 0.000 1.321 263 M HN 0.202 nan 8.290 nan 0.000 0.405 264 A N -0.937 121.862 122.820 -0.036 0.000 1.873 264 A HA -0.135 4.186 4.320 0.001 0.000 0.215 264 A C 2.067 179.633 177.584 -0.031 0.000 1.186 264 A CA 2.165 54.183 52.037 -0.030 0.000 0.616 264 A CB -1.217 17.768 19.000 -0.025 0.000 0.823 264 A HN 0.560 nan 8.150 nan 0.000 0.442 265 T N -0.472 114.062 114.554 -0.033 0.000 2.708 265 T HA -0.127 4.223 4.350 0.001 0.000 0.266 265 T C 1.947 176.621 174.700 -0.043 0.000 1.037 265 T CA 1.776 63.855 62.100 -0.035 0.000 1.146 265 T CB -0.207 68.639 68.868 -0.036 0.000 0.865 265 T HN 0.638 nan 8.240 nan 0.000 0.435 266 E N 0.782 120.950 120.200 -0.053 0.000 2.072 266 E HA -0.064 4.287 4.350 0.001 0.000 0.191 266 E C 2.052 178.621 176.600 -0.053 0.000 0.985 266 E CA 1.064 57.425 56.400 -0.064 0.000 0.801 266 E CB -0.244 29.408 29.700 -0.080 0.000 0.750 266 E HN 0.225 nan 8.360 nan 0.000 0.452 267 M N 0.448 120.021 119.600 -0.044 0.000 2.229 267 M HA -0.062 4.419 4.480 0.001 0.000 0.264 267 M C 2.182 178.462 176.300 -0.033 0.000 1.063 267 M CA 1.460 56.736 55.300 -0.040 0.000 1.114 267 M CB -0.926 31.649 32.600 -0.040 0.000 1.387 267 M HN 0.303 nan 8.290 nan 0.000 0.420 268 E N 0.609 120.792 120.200 -0.029 0.000 2.051 268 E HA -0.232 4.119 4.350 0.001 0.000 0.192 268 E C 2.284 178.871 176.600 -0.022 0.000 0.991 268 E CA 1.273 57.660 56.400 -0.022 0.000 0.799 268 E CB -0.026 29.663 29.700 -0.019 0.000 0.748 268 E HN 0.397 nan 8.360 nan 0.000 0.449 269 R N 0.318 120.801 120.500 -0.029 0.000 2.073 269 R HA -0.123 4.218 4.340 0.001 0.000 0.234 269 R C 2.606 178.889 176.300 -0.029 0.000 1.134 269 R CA 1.430 57.512 56.100 -0.029 0.000 0.952 269 R CB -0.288 29.987 30.300 -0.041 0.000 0.850 269 R HN 0.289 nan 8.270 nan 0.000 0.433 270 L N 0.093 121.292 121.223 -0.039 0.000 2.042 270 L HA -0.203 4.137 4.340 0.001 0.000 0.210 270 L C 2.850 179.706 176.870 -0.023 0.000 1.076 270 L CA 1.572 56.389 54.840 -0.039 0.000 0.749 270 L CB -0.503 41.524 42.059 -0.054 0.000 0.893 270 L HN 0.302 nan 8.230 nan 0.000 0.432 271 R N 0.115 120.603 120.500 -0.021 0.000 2.081 271 R HA -0.137 4.203 4.340 0.001 0.000 0.235 271 R C 2.295 178.594 176.300 -0.001 0.000 1.131 271 R CA 1.413 57.506 56.100 -0.012 0.000 0.960 271 R CB -0.445 29.847 30.300 -0.013 0.000 0.856 271 R HN 0.389 nan 8.270 nan 0.000 0.436 272 G N 0.878 109.677 108.800 -0.002 0.000 2.446 272 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 272 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 272 G C 1.408 176.315 174.900 0.011 0.000 1.168 272 G CA 0.782 45.885 45.100 0.006 0.000 0.771 272 G HN 0.248 nan 8.290 nan 0.000 0.551 273 L N -0.298 120.928 121.223 0.006 0.000 2.093 273 L HA -0.002 4.339 4.340 0.001 0.000 0.208 273 L C 2.930 179.811 176.870 0.018 0.000 1.085 273 L CA 1.164 56.011 54.840 0.012 0.000 0.755 273 L CB -0.346 41.717 42.059 0.007 0.000 0.904 273 L HN 0.216 nan 8.230 nan 0.000 0.435 274 R N 0.701 121.211 120.500 0.018 0.000 2.066 274 R HA -0.151 4.189 4.340 0.001 0.000 0.232 274 R C 1.965 178.305 176.300 0.066 0.000 1.131 274 R CA 1.880 57.997 56.100 0.029 0.000 0.955 274 R CB -0.195 30.113 30.300 0.013 0.000 0.851 274 R HN 0.453 nan 8.270 nan 0.000 0.432 275 N N -0.005 118.733 118.700 0.063 0.000 2.104 275 N HA -0.212 4.528 4.740 0.001 0.000 0.190 275 N C 1.953 177.514 175.510 0.086 0.000 1.024 275 N CA 1.098 54.209 53.050 0.100 0.000 0.853 275 N CB -0.159 38.367 38.487 0.064 0.000 1.008 275 N HN 0.204 nan 8.380 nan 0.000 0.424 276 R N 0.869 121.395 120.500 0.044 0.000 2.091 276 R HA -0.150 4.191 4.340 0.001 0.000 0.238 276 R C 2.148 178.453 176.300 0.008 0.000 1.136 276 R CA 1.123 57.234 56.100 0.019 0.000 0.959 276 R CB -0.280 30.029 30.300 0.016 0.000 0.856 276 R HN 0.187 nan 8.270 nan 0.000 0.437 277 L N 0.345 121.578 121.223 0.017 0.000 2.027 277 L HA -0.170 4.170 4.340 0.001 0.000 0.206 277 L C 2.002 178.883 176.870 0.018 0.000 1.074 277 L CA 1.802 56.627 54.840 -0.024 0.000 0.745 277 L CB -0.979 41.034 42.059 -0.077 0.000 0.898 277 L HN 0.364 nan 8.230 nan 0.000 0.433 278 W N 0.325 121.560 121.300 -0.108 0.000 2.358 278 W HA -0.254 4.406 4.660 0.001 0.000 0.303 278 W C 2.101 178.578 176.519 -0.069 0.000 1.208 278 W CA 1.336 58.626 57.345 -0.091 0.000 1.274 278 W CB -0.160 29.257 29.460 -0.071 0.000 1.138 278 W HN 0.326 nan 8.180 nan 0.000 0.515 279 N N 0.643 119.240 118.700 -0.172 0.000 2.061 279 N HA -0.164 4.576 4.740 0.001 0.000 0.193 279 N C 1.928 177.276 175.510 -0.270 0.000 1.030 279 N CA 2.226 55.120 53.050 -0.260 0.000 0.856 279 N CB -1.360 37.064 38.487 -0.106 0.000 1.023 279 N HN 0.293 nan 8.380 nan 0.000 0.424 280 G N 1.007 109.701 108.800 -0.177 0.000 2.448 280 G HA2 -0.138 3.822 3.960 0.001 0.000 0.219 280 G HA3 -0.138 3.822 3.960 0.001 0.000 0.219 280 G C 1.470 176.262 174.900 -0.180 0.000 1.127 280 G CA 0.886 45.900 45.100 -0.144 0.000 0.766 280 G HN 0.531 nan 8.290 nan 0.000 0.552 281 I N -1.751 118.666 120.570 -0.256 0.000 4.181 281 I HA 0.316 4.486 4.170 0.001 0.000 0.331 281 I C 2.169 178.023 176.117 -0.438 0.000 1.312 281 I CA 0.434 61.599 61.300 -0.224 0.000 1.146 281 I CB 0.181 38.155 38.000 -0.043 0.000 1.074 281 I HN 0.132 nan 8.210 nan 0.000 0.402 282 K N 0.619 120.499 120.400 -0.867 0.000 2.283 282 K HA -0.075 4.245 4.320 0.001 0.000 0.202 282 K C 0.489 176.781 176.600 -0.515 0.000 1.048 282 K CA 1.456 57.052 56.287 -1.151 0.000 0.948 282 K CB -0.275 31.247 32.500 -1.631 0.000 0.742 282 K HN 0.284 nan 8.250 nan 0.000 0.458 283 D N 1.099 121.297 120.400 -0.338 0.000 2.340 283 D HA 0.156 4.797 4.640 0.001 0.000 0.217 283 D C 0.290 176.530 176.300 -0.100 0.000 1.081 283 D CA -0.002 53.890 54.000 -0.180 0.000 0.842 283 D CB 0.105 40.822 40.800 -0.139 0.000 0.934 283 D HN 0.241 nan 8.370 nan 0.000 0.511 284 I N 1.734 122.241 120.570 -0.106 0.000 2.618 284 I HA -0.062 4.108 4.170 0.001 0.000 0.284 284 I C 1.159 177.266 176.117 -0.017 0.000 1.146 284 I CA 0.194 61.475 61.300 -0.031 0.000 1.425 284 I CB 0.538 38.539 38.000 0.002 0.000 1.383 284 I HN -0.257 nan 8.210 nan 0.000 0.562 285 E N 5.900 126.149 120.200 0.081 0.000 2.415 285 E HA -0.035 4.316 4.350 0.001 0.000 0.262 285 E C 0.045 176.695 176.600 0.083 0.000 1.038 285 E CA -0.004 56.490 56.400 0.157 0.000 0.921 285 E CB 0.386 30.340 29.700 0.423 0.000 0.950 285 E HN 0.411 nan 8.360 nan 0.000 0.438 286 E N -0.689 119.504 120.200 -0.011 0.000 2.360 286 E HA -0.188 4.163 4.350 0.001 0.000 0.238 286 E C -0.779 175.601 176.600 -0.366 0.000 1.186 286 E CA 0.839 57.139 56.400 -0.166 0.000 0.719 286 E CB -1.949 27.783 29.700 0.054 0.000 1.236 286 E HN 0.333 nan 8.360 nan 0.000 0.386 287 V N -2.384 117.214 119.914 -0.526 0.000 2.715 287 V HA 0.799 4.919 4.120 0.001 0.000 0.310 287 V C -0.417 175.231 176.094 -0.744 0.000 1.054 287 V CA -0.864 61.129 62.300 -0.512 0.000 0.928 287 V CB 1.909 33.569 31.823 -0.271 0.000 1.007 287 V HN 0.118 nan 8.190 nan 0.000 0.437 288 Y N 3.010 123.272 120.300 -0.063 0.000 2.373 288 Y HA 0.576 5.127 4.550 0.001 0.000 0.336 288 Y C -0.211 175.610 175.900 -0.133 0.000 0.979 288 Y CA -0.705 57.379 58.100 -0.027 0.000 1.080 288 Y CB 2.096 40.512 38.460 -0.074 0.000 1.190 288 Y HN 0.815 nan 8.280 nan 0.000 0.446 289 L N 4.839 125.993 121.223 -0.115 0.000 2.361 289 L HA 0.344 4.685 4.340 0.001 0.000 0.278 289 L C -0.668 176.071 176.870 -0.217 0.000 1.113 289 L CA -0.199 54.371 54.840 -0.450 0.000 0.849 289 L CB 0.263 41.715 42.059 -1.010 0.000 1.155 289 L HN 0.669 nan 8.230 nan 0.000 0.452 290 N N 4.863 123.452 118.700 -0.185 0.000 2.414 290 N HA 0.530 5.270 4.740 0.001 0.000 0.256 290 N C 0.307 175.732 175.510 -0.142 0.000 1.029 290 N CA 0.547 53.519 53.050 -0.130 0.000 0.948 290 N CB 1.651 40.076 38.487 -0.103 0.000 1.102 290 N HN 0.956 nan 8.380 nan 0.000 0.496 291 G N 1.731 110.459 108.800 -0.121 0.000 2.395 291 G HA2 -0.159 3.801 3.960 0.001 0.000 0.201 291 G HA3 -0.159 3.801 3.960 0.001 0.000 0.201 291 G C -1.712 173.120 174.900 -0.114 0.000 1.206 291 G CA -0.601 44.435 45.100 -0.107 0.000 1.210 291 G HN 0.516 nan 8.290 nan 0.000 0.557 292 D N -0.042 120.286 120.400 -0.120 0.000 2.602 292 D HA 0.464 5.104 4.640 0.001 0.000 0.245 292 D C 1.141 177.343 176.300 -0.162 0.000 1.325 292 D CA -0.469 53.462 54.000 -0.115 0.000 0.952 292 D CB 1.928 42.712 40.800 -0.027 0.000 1.317 292 D HN 0.431 nan 8.370 nan 0.000 0.577 293 L N 4.157 125.251 121.223 -0.214 0.000 2.027 293 L HA -0.057 4.283 4.340 0.001 0.000 0.206 293 L C 1.835 178.610 176.870 -0.159 0.000 1.074 293 L CA 1.750 56.461 54.840 -0.215 0.000 0.745 293 L CB 0.068 41.998 42.059 -0.216 0.000 0.898 293 L HN 0.369 nan 8.230 nan 0.000 0.433 294 E N -0.861 119.205 120.200 -0.223 0.000 2.122 294 E HA -0.086 4.265 4.350 0.001 0.000 0.190 294 E C 1.142 177.644 176.600 -0.164 0.000 0.977 294 E CA 1.161 57.416 56.400 -0.242 0.000 0.820 294 E CB -0.207 29.261 29.700 -0.387 0.000 0.770 294 E HN 0.726 nan 8.360 nan 0.000 0.462 295 H N -0.391 118.657 119.070 -0.036 0.000 2.503 295 H HA 0.420 4.977 4.556 0.001 0.000 0.296 295 H C 0.548 175.848 175.328 -0.046 0.000 1.097 295 H CA -0.367 55.661 56.048 -0.033 0.000 1.055 295 H CB 0.611 30.360 29.762 -0.022 0.000 1.580 295 H HN -0.026 nan 8.280 nan 0.000 0.546 296 G N 0.233 109.042 108.800 0.014 0.000 2.509 296 G HA2 0.568 4.529 3.960 0.001 0.000 0.328 296 G HA3 0.568 4.529 3.960 0.001 0.000 0.328 296 G C -0.227 174.650 174.900 -0.038 0.000 1.194 296 G CA -0.603 44.481 45.100 -0.026 0.000 0.967 296 G HN 0.380 nan 8.290 nan 0.000 0.488 297 A N 0.699 123.484 122.820 -0.058 0.000 2.520 297 A HA 0.430 4.751 4.320 0.001 0.000 0.235 297 A C -0.853 176.700 177.584 -0.053 0.000 1.065 297 A CA -0.522 51.473 52.037 -0.070 0.000 0.764 297 A CB 0.302 19.255 19.000 -0.079 0.000 1.002 297 A HN 0.427 nan 8.150 nan 0.000 0.502 298 P HA -0.083 nan 4.420 nan 0.000 0.230 298 P C 0.463 177.743 177.300 -0.032 0.000 1.158 298 P CA 1.161 64.238 63.100 -0.038 0.000 0.769 298 P CB 0.053 31.730 31.700 -0.038 0.000 0.807 299 N N -0.723 117.957 118.700 -0.034 0.000 2.184 299 N HA 0.086 4.827 4.740 0.001 0.000 0.206 299 N C 0.146 175.660 175.510 0.008 0.000 1.151 299 N CA -0.061 52.975 53.050 -0.023 0.000 0.878 299 N CB 0.380 38.843 38.487 -0.040 0.000 1.014 299 N HN 0.168 nan 8.380 nan 0.000 0.512 300 I N 1.207 121.777 120.570 -0.000 0.000 2.406 300 I HA 0.346 4.517 4.170 0.001 0.000 0.290 300 I C -1.265 174.861 176.117 0.015 0.000 0.999 300 I CA -1.036 60.275 61.300 0.019 0.000 1.124 300 I CB 2.314 40.310 38.000 -0.006 0.000 1.289 300 I HN -0.141 nan 8.210 nan 0.000 0.441 301 L N 7.282 128.553 121.223 0.080 0.000 2.377 301 L HA 0.469 4.810 4.340 0.001 0.000 0.270 301 L C -0.788 176.180 176.870 0.165 0.000 0.991 301 L CA -0.113 54.776 54.840 0.082 0.000 0.851 301 L CB 1.183 43.318 42.059 0.126 0.000 1.218 301 L HN 0.504 nan 8.230 nan 0.000 0.420 302 N N 4.515 123.229 118.700 0.024 0.000 2.444 302 N HA 0.484 5.225 4.740 0.001 0.000 0.262 302 N C -1.663 173.830 175.510 -0.028 0.000 0.974 302 N CA -0.159 52.898 53.050 0.012 0.000 0.933 302 N CB 1.779 40.236 38.487 -0.050 0.000 1.137 302 N HN 0.359 nan 8.380 nan 0.000 0.498 303 V N 2.099 122.036 119.914 0.038 0.000 2.540 303 V HA 0.392 4.513 4.120 0.001 0.000 0.302 303 V C 0.001 175.947 176.094 -0.247 0.000 1.035 303 V CA -0.757 61.478 62.300 -0.109 0.000 0.873 303 V CB 1.738 33.541 31.823 -0.032 0.000 0.992 303 V HN 0.600 nan 8.190 nan 0.000 0.428 304 S N 4.361 119.907 115.700 -0.257 0.000 2.489 304 S HA 0.732 5.202 4.470 0.001 0.000 0.291 304 S C -0.851 173.569 174.600 -0.299 0.000 1.151 304 S CA -0.256 57.861 58.200 -0.138 0.000 1.082 304 S CB 0.640 63.852 63.200 0.021 0.000 1.019 304 S HN 0.461 nan 8.310 nan 0.000 0.492 305 F N 2.563 122.560 119.950 0.078 0.000 2.403 305 F HA 0.383 4.911 4.527 0.001 0.000 0.355 305 F C 0.609 176.390 175.800 -0.032 0.000 1.119 305 F CA -1.001 57.010 58.000 0.019 0.000 1.007 305 F CB 0.809 39.809 39.000 0.001 0.000 1.194 305 F HN 0.386 nan 8.300 nan 0.000 0.443 306 N N 1.733 120.461 118.700 0.045 0.000 2.482 306 N HA 0.090 4.831 4.740 0.001 0.000 0.260 306 N C -0.160 175.235 175.510 -0.191 0.000 1.236 306 N CA 0.185 53.105 53.050 -0.217 0.000 0.938 306 N CB 0.196 38.438 38.487 -0.409 0.000 1.128 306 N HN 0.523 nan 8.380 nan 0.000 0.448 307 Y N -2.567 117.795 120.300 0.103 0.000 4.177 307 Y HA -0.246 4.305 4.550 0.001 0.000 0.227 307 Y C 0.100 176.017 175.900 0.029 0.000 1.154 307 Y CA 0.468 58.634 58.100 0.110 0.000 1.887 307 Y CB -2.546 36.074 38.460 0.267 0.000 1.594 307 Y HN 0.263 nan 8.280 nan 0.000 0.668 308 V N -3.337 116.632 119.914 0.093 0.000 3.001 308 V HA 0.769 4.890 4.120 0.001 0.000 0.314 308 V C 0.082 176.202 176.094 0.044 0.000 1.099 308 V CA -1.506 60.817 62.300 0.039 0.000 0.989 308 V CB 2.585 34.392 31.823 -0.027 0.000 1.040 308 V HN 0.086 nan 8.190 nan 0.000 0.434 309 E N 1.436 121.648 120.200 0.020 0.000 2.227 309 E HA 0.372 4.723 4.350 0.001 0.000 0.282 309 E C 1.205 177.805 176.600 -0.000 0.000 1.015 309 E CA 0.474 56.879 56.400 0.009 0.000 0.823 309 E CB 1.730 31.427 29.700 -0.005 0.000 1.081 309 E HN 1.012 nan 8.360 nan 0.000 0.396 310 G N 4.231 113.040 108.800 0.015 0.000 2.476 310 G HA2 -0.321 3.640 3.960 0.001 0.000 0.218 310 G HA3 -0.321 3.640 3.960 0.001 0.000 0.218 310 G C 1.261 176.175 174.900 0.023 0.000 1.164 310 G CA 0.978 46.112 45.100 0.056 0.000 0.768 310 G HN 0.669 nan 8.290 nan 0.000 0.560 311 E N 0.354 120.546 120.200 -0.013 0.000 2.107 311 E HA -0.106 4.245 4.350 0.001 0.000 0.191 311 E C 2.851 179.439 176.600 -0.020 0.000 0.982 311 E CA 1.108 57.501 56.400 -0.012 0.000 0.809 311 E CB -0.025 29.657 29.700 -0.029 0.000 0.756 311 E HN 0.567 nan 8.360 nan 0.000 0.459 312 S N 0.496 116.179 115.700 -0.027 0.000 2.423 312 S HA -0.102 4.368 4.470 0.001 0.000 0.231 312 S C 2.051 176.622 174.600 -0.049 0.000 1.014 312 S CA 0.304 58.484 58.200 -0.033 0.000 0.965 312 S CB -0.282 62.900 63.200 -0.030 0.000 0.785 312 S HN 0.273 nan 8.310 nan 0.000 0.495 313 L N 0.766 121.955 121.223 -0.057 0.000 1.976 313 L HA -0.064 4.277 4.340 0.001 0.000 0.209 313 L C 2.577 179.395 176.870 -0.087 0.000 1.071 313 L CA 1.637 56.418 54.840 -0.098 0.000 0.746 313 L CB -0.466 41.531 42.059 -0.103 0.000 0.890 313 L HN 0.321 nan 8.230 nan 0.000 0.432 314 I N -0.569 119.967 120.570 -0.056 0.000 2.208 314 I HA -0.358 3.813 4.170 0.001 0.000 0.245 314 I C 2.689 178.784 176.117 -0.037 0.000 1.097 314 I CA 1.448 62.720 61.300 -0.047 0.000 1.363 314 I CB -0.563 37.421 38.000 -0.027 0.000 1.051 314 I HN 0.408 nan 8.210 nan 0.000 0.413 315 M N 0.292 119.874 119.600 -0.030 0.000 2.117 315 M HA -0.172 4.308 4.480 0.001 0.000 0.262 315 M C 2.500 178.785 176.300 -0.026 0.000 1.065 315 M CA 1.923 57.210 55.300 -0.023 0.000 1.114 315 M CB -1.074 31.514 32.600 -0.020 0.000 1.361 315 M HN 0.240 nan 8.290 nan 0.000 0.408 316 A N -0.232 122.563 122.820 -0.041 0.000 1.972 316 A HA -0.094 4.226 4.320 0.001 0.000 0.219 316 A C 1.766 179.330 177.584 -0.033 0.000 1.169 316 A CA 1.058 53.068 52.037 -0.046 0.000 0.635 316 A CB -0.681 18.274 19.000 -0.074 0.000 0.810 316 A HN 0.524 nan 8.150 nan 0.000 0.446 317 L N 0.035 121.238 121.223 -0.034 0.000 2.851 317 L HA 0.102 4.443 4.340 0.001 0.000 0.237 317 L C 1.643 178.521 176.870 0.014 0.000 1.257 317 L CA 0.126 54.963 54.840 -0.004 0.000 1.061 317 L CB -0.122 41.925 42.059 -0.019 0.000 1.372 317 L HN 0.530 nan 8.230 nan 0.000 0.493 318 K N -1.762 118.645 120.400 0.012 0.000 2.362 318 K HA -0.118 4.203 4.320 0.001 0.000 0.200 318 K C 0.594 177.213 176.600 0.030 0.000 1.046 318 K CA 0.959 57.255 56.287 0.014 0.000 0.952 318 K CB 0.075 32.579 32.500 0.007 0.000 0.753 318 K HN 0.129 nan 8.250 nan 0.000 0.466 319 D N 1.205 121.640 120.400 0.058 0.000 2.348 319 D HA 0.037 4.678 4.640 0.001 0.000 0.216 319 D C 0.264 176.605 176.300 0.068 0.000 0.970 319 D CA 0.721 54.767 54.000 0.076 0.000 0.889 319 D CB 0.060 40.969 40.800 0.181 0.000 0.912 319 D HN 0.274 nan 8.370 nan 0.000 0.524 320 L N 0.070 121.338 121.223 0.074 0.000 2.346 320 L HA 0.602 4.943 4.340 0.001 0.000 0.276 320 L C -0.058 176.826 176.870 0.024 0.000 1.006 320 L CA -1.264 53.618 54.840 0.071 0.000 0.817 320 L CB 2.013 44.147 42.059 0.124 0.000 1.272 320 L HN -0.289 nan 8.230 nan 0.000 0.421 321 A N 3.807 126.632 122.820 0.008 0.000 2.316 321 A HA 0.652 4.973 4.320 0.001 0.000 0.311 321 A C -0.056 177.447 177.584 -0.134 0.000 1.339 321 A CA -0.376 51.638 52.037 -0.038 0.000 0.960 321 A CB 0.088 19.103 19.000 0.026 0.000 1.152 321 A HN 0.593 nan 8.150 nan 0.000 0.547 322 V N -0.251 119.590 119.914 -0.121 0.000 3.084 322 V HA 0.947 5.068 4.120 0.001 0.000 0.311 322 V C -0.076 175.931 176.094 -0.145 0.000 1.311 322 V CA -0.509 61.689 62.300 -0.170 0.000 1.062 322 V CB 1.400 33.079 31.823 -0.240 0.000 1.113 322 V HN 0.840 nan 8.190 nan 0.000 0.468 323 S N -0.934 114.667 115.700 -0.165 0.000 2.541 323 S HA 0.583 5.054 4.470 0.001 0.000 0.280 323 S C 0.532 175.056 174.600 -0.126 0.000 1.112 323 S CA 0.154 58.285 58.200 -0.115 0.000 0.925 323 S CB 1.932 65.081 63.200 -0.086 0.000 1.067 323 S HN 1.803 nan 8.310 nan 0.000 0.479 324 S N 2.474 118.122 115.700 -0.086 0.000 2.517 324 S HA 0.353 4.824 4.470 0.001 0.000 0.214 324 S C 1.435 175.985 174.600 -0.084 0.000 0.991 324 S CA 0.718 58.873 58.200 -0.076 0.000 0.906 324 S CB 0.022 63.200 63.200 -0.036 0.000 0.789 324 S HN 2.125 nan 8.310 nan 0.000 0.513 325 G N 0.900 109.653 108.800 -0.077 0.000 2.143 325 G HA2 -0.267 3.694 3.960 0.001 0.000 0.249 325 G HA3 -0.267 3.694 3.960 0.001 0.000 0.249 325 G C 0.163 175.016 174.900 -0.078 0.000 0.981 325 G CA 0.326 45.375 45.100 -0.085 0.000 0.665 325 G HN 0.726 nan 8.290 nan 0.000 0.528 326 S N -0.146 115.513 115.700 -0.068 0.000 2.584 326 S HA 0.718 5.189 4.470 0.001 0.000 0.270 326 S C 0.779 175.370 174.600 -0.015 0.000 1.346 326 S CA 0.884 59.047 58.200 -0.062 0.000 1.018 326 S CB 0.871 64.063 63.200 -0.013 0.000 0.899 326 S HN 1.735 nan 8.310 nan 0.000 0.542 334 E N 5.223 125.468 120.200 0.074 0.000 2.338 334 E HA 0.441 4.791 4.350 0.001 0.000 0.272 334 E C -2.373 174.159 176.600 -0.113 0.000 1.029 334 E CA -1.635 54.778 56.400 0.021 0.000 0.872 334 E CB 0.484 30.191 29.700 0.012 0.000 1.015 334 E HN 0.343 nan 8.360 nan 0.000 0.417 335 P HA 0.014 nan 4.420 nan 0.000 0.278 335 P C -0.061 177.133 177.300 -0.177 0.000 1.266 335 P CA -0.582 62.261 63.100 -0.430 0.000 0.807 335 P CB 0.551 31.927 31.700 -0.540 0.000 1.094 336 S N 0.575 116.166 115.700 -0.181 0.000 3.225 336 S HA -0.144 4.327 4.470 0.001 0.000 0.378 336 S C 1.195 175.716 174.600 -0.132 0.000 1.190 336 S CA -0.086 58.015 58.200 -0.165 0.000 1.104 336 S CB -1.043 62.036 63.200 -0.201 0.000 0.795 336 S HN 0.447 nan 8.310 nan 0.000 0.517 337 Y N 4.215 124.462 120.300 -0.088 0.000 2.403 337 Y HA 0.015 4.566 4.550 0.001 0.000 0.291 337 Y C 1.599 177.462 175.900 -0.061 0.000 1.143 337 Y CA 1.089 59.145 58.100 -0.075 0.000 1.257 337 Y CB -0.710 37.704 38.460 -0.077 0.000 0.984 337 Y HN 0.420 nan 8.280 nan 0.000 0.550 338 V N 1.346 120.875 119.914 -0.642 0.000 2.283 338 V HA -0.257 3.864 4.120 0.001 0.000 0.243 338 V C 2.561 178.533 176.094 -0.204 0.000 1.039 338 V CA 1.827 63.866 62.300 -0.436 0.000 1.016 338 V CB -0.717 30.812 31.823 -0.490 0.000 0.650 338 V HN 0.494 nan 8.190 nan 0.000 0.449 339 L N -0.504 120.605 121.223 -0.190 0.000 2.042 339 L HA -0.226 4.114 4.340 0.001 0.000 0.210 339 L C 2.763 179.580 176.870 -0.089 0.000 1.076 339 L CA 1.752 56.517 54.840 -0.125 0.000 0.749 339 L CB -0.647 41.340 42.059 -0.120 0.000 0.893 339 L HN 0.239 nan 8.230 nan 0.000 0.432 340 R N -0.139 120.316 120.500 -0.074 0.000 2.105 340 R HA -0.146 4.195 4.340 0.001 0.000 0.239 340 R C 2.433 178.720 176.300 -0.022 0.000 1.135 340 R CA 1.397 57.475 56.100 -0.036 0.000 0.967 340 R CB -0.423 29.872 30.300 -0.010 0.000 0.861 340 R HN 0.380 nan 8.270 nan 0.000 0.442 341 A N 0.723 123.533 122.820 -0.017 0.000 1.969 341 A HA -0.088 4.232 4.320 0.001 0.000 0.218 341 A C 1.993 179.569 177.584 -0.014 0.000 1.169 341 A CA 1.018 53.056 52.037 0.002 0.000 0.635 341 A CB -0.422 18.595 19.000 0.027 0.000 0.810 341 A HN 0.214 nan 8.150 nan 0.000 0.445 342 L N -1.424 119.777 121.223 -0.037 0.000 2.456 342 L HA 0.073 4.413 4.340 0.001 0.000 0.224 342 L C 1.724 178.567 176.870 -0.044 0.000 1.148 342 L CA 0.697 55.512 54.840 -0.042 0.000 0.825 342 L CB -0.500 41.522 42.059 -0.061 0.000 0.937 342 L HN 0.606 nan 8.230 nan 0.000 0.450 343 G N -0.022 108.753 108.800 -0.042 0.000 2.148 343 G HA2 -0.206 3.754 3.960 0.001 0.000 0.203 343 G HA3 -0.206 3.754 3.960 0.001 0.000 0.203 343 G C 0.195 175.061 174.900 -0.056 0.000 0.993 343 G CA -0.412 44.664 45.100 -0.040 0.000 0.661 343 G HN 0.183 nan 8.290 nan 0.000 0.518 344 L N 1.182 122.363 121.223 -0.069 0.000 2.426 344 L HA 0.342 4.682 4.340 0.001 0.000 0.271 344 L C 1.079 177.917 176.870 -0.053 0.000 1.169 344 L CA -0.417 54.373 54.840 -0.082 0.000 0.836 344 L CB 0.132 42.134 42.059 -0.094 0.000 1.112 344 L HN 0.487 nan 8.230 nan 0.000 0.465 345 N N 0.322 118.993 118.700 -0.048 0.000 2.381 345 N HA -0.066 4.675 4.740 0.001 0.000 0.241 345 N C 0.241 175.752 175.510 0.001 0.000 1.279 345 N CA -0.227 52.813 53.050 -0.017 0.000 0.896 345 N CB 0.510 38.991 38.487 -0.010 0.000 1.118 345 N HN 0.487 nan 8.380 nan 0.000 0.438 346 D N 0.071 120.489 120.400 0.030 0.000 2.149 346 D HA -0.139 4.502 4.640 0.001 0.000 0.198 346 D C 1.158 177.538 176.300 0.134 0.000 0.990 346 D CA 1.429 55.470 54.000 0.069 0.000 0.839 346 D CB -0.069 40.791 40.800 0.101 0.000 0.948 346 D HN 0.720 nan 8.370 nan 0.000 0.460 347 E N -0.008 120.255 120.200 0.104 0.000 2.072 347 E HA -0.015 4.336 4.350 0.001 0.000 0.190 347 E C 2.112 178.768 176.600 0.094 0.000 0.982 347 E CA 0.176 56.644 56.400 0.114 0.000 0.803 347 E CB -0.107 29.633 29.700 0.066 0.000 0.755 347 E HN 0.197 nan 8.360 nan 0.000 0.453 348 L N 0.373 121.615 121.223 0.033 0.000 2.056 348 L HA -0.130 4.211 4.340 0.001 0.000 0.207 348 L C 2.273 179.155 176.870 0.020 0.000 1.078 348 L CA 1.331 56.175 54.840 0.008 0.000 0.749 348 L CB -0.484 41.541 42.059 -0.057 0.000 0.901 348 L HN 0.220 nan 8.230 nan 0.000 0.433 349 A N -1.114 121.703 122.820 -0.005 0.000 1.917 349 A HA -0.287 4.033 4.320 0.001 0.000 0.219 349 A C 2.060 179.613 177.584 -0.052 0.000 1.182 349 A CA 1.613 53.622 52.037 -0.047 0.000 0.633 349 A CB -0.886 18.065 19.000 -0.082 0.000 0.819 349 A HN 0.514 nan 8.150 nan 0.000 0.448 350 H N 0.496 119.566 119.070 -0.000 0.000 2.353 350 H HA -0.051 4.506 4.556 0.001 0.000 0.300 350 H C 1.221 176.562 175.328 0.021 0.000 1.090 350 H CA 1.656 57.708 56.048 0.006 0.000 1.327 350 H CB -0.113 29.654 29.762 0.008 0.000 1.383 350 H HN 0.582 nan 8.280 nan 0.000 0.508 351 S N 0.624 116.425 115.700 0.168 0.000 2.945 351 S HA 0.321 4.791 4.470 0.001 0.000 0.227 351 S C 0.079 174.818 174.600 0.231 0.000 1.353 351 S CA -0.583 57.717 58.200 0.167 0.000 1.236 351 S CB 0.391 63.682 63.200 0.151 0.000 1.069 351 S HN -0.002 nan 8.310 nan 0.000 0.509 352 S N 1.831 117.618 115.700 0.145 0.000 2.532 352 S HA 0.682 5.153 4.470 0.001 0.000 0.301 352 S C -0.585 174.060 174.600 0.074 0.000 1.083 352 S CA -0.752 57.522 58.200 0.123 0.000 1.025 352 S CB 0.913 64.120 63.200 0.013 0.000 1.056 352 S HN 0.421 nan 8.310 nan 0.000 0.494 353 I N 2.338 122.949 120.570 0.068 0.000 2.466 353 I HA 0.400 4.570 4.170 0.001 0.000 0.289 353 I C 0.084 176.036 176.117 -0.275 0.000 1.026 353 I CA -0.545 60.648 61.300 -0.178 0.000 1.078 353 I CB 1.744 39.527 38.000 -0.363 0.000 1.249 353 I HN 0.585 nan 8.210 nan 0.000 0.429 354 R N 5.856 126.195 120.500 -0.268 0.000 2.221 354 R HA 0.475 4.816 4.340 0.001 0.000 0.327 354 R C -1.541 174.598 176.300 -0.268 0.000 1.033 354 R CA -0.282 55.715 56.100 -0.172 0.000 0.887 354 R CB 0.511 30.752 30.300 -0.099 0.000 1.057 354 R HN 0.272 nan 8.270 nan 0.000 0.455 355 F N 2.729 122.701 119.950 0.036 0.000 2.404 355 F HA 0.291 4.819 4.527 0.001 0.000 0.354 355 F C 0.237 176.056 175.800 0.031 0.000 1.122 355 F CA -0.509 57.516 58.000 0.042 0.000 1.080 355 F CB 1.947 40.993 39.000 0.076 0.000 1.131 355 F HN 0.431 nan 8.300 nan 0.000 0.471 356 S N 4.289 120.102 115.700 0.188 0.000 2.532 356 S HA 0.857 5.327 4.470 0.001 0.000 0.299 356 S C -0.967 173.769 174.600 0.227 0.000 1.105 356 S CA -0.912 57.382 58.200 0.157 0.000 1.018 356 S CB 1.229 64.494 63.200 0.108 0.000 1.021 356 S HN 0.524 nan 8.310 nan 0.000 0.483 357 L N 2.115 123.397 121.223 0.099 0.000 2.332 357 L HA 0.983 5.324 4.340 0.001 0.000 0.269 357 L C 0.765 177.350 176.870 -0.474 0.000 1.016 357 L CA -0.785 54.027 54.840 -0.047 0.000 0.809 357 L CB 1.527 43.572 42.059 -0.023 0.000 1.280 357 L HN 0.980 nan 8.230 nan 0.000 0.447 358 G N -0.088 108.170 108.800 -0.904 0.000 2.634 358 G HA2 0.272 4.233 3.960 0.001 0.000 0.309 358 G HA3 0.272 4.233 3.960 0.001 0.000 0.309 358 G C -0.088 174.507 174.900 -0.507 0.000 1.299 358 G CA -0.492 43.960 45.100 -1.080 0.000 0.798 358 G HN 0.682 nan 8.290 nan 0.000 0.490 359 R N -1.210 119.115 120.500 -0.292 0.000 2.280 359 R HA 0.213 4.554 4.340 0.001 0.000 0.207 359 R C 0.878 176.924 176.300 -0.425 0.000 1.043 359 R CA 1.297 57.159 56.100 -0.397 0.000 1.006 359 R CB -0.258 29.625 30.300 -0.695 0.000 0.885 359 R HN 0.283 nan 8.270 nan 0.000 0.467 360 F N 1.236 121.228 119.950 0.071 0.000 2.727 360 F HA 0.215 4.742 4.527 0.001 0.000 0.302 360 F C 0.386 176.253 175.800 0.112 0.000 1.097 360 F CA -0.203 57.865 58.000 0.114 0.000 1.330 360 F CB 0.575 39.690 39.000 0.191 0.000 1.084 360 F HN -0.166 nan 8.300 nan 0.000 0.578 361 T N 1.426 116.109 114.554 0.215 0.000 2.853 361 T HA 0.244 4.595 4.350 0.001 0.000 0.298 361 T C 0.577 175.324 174.700 0.078 0.000 0.978 361 T CA -0.005 62.190 62.100 0.157 0.000 1.152 361 T CB 0.578 69.500 68.868 0.091 0.000 0.914 361 T HN 0.192 nan 8.240 nan 0.000 0.539 362 T N 0.320 114.920 114.554 0.077 0.000 2.950 362 T HA 0.433 4.784 4.350 0.001 0.000 0.288 362 T C 1.096 175.816 174.700 0.032 0.000 1.035 362 T CA -1.039 61.083 62.100 0.037 0.000 1.028 362 T CB 1.663 70.540 68.868 0.015 0.000 1.109 362 T HN 0.509 nan 8.240 nan 0.000 0.514 363 E N 0.321 120.533 120.200 0.020 0.000 2.085 363 E HA -0.178 4.172 4.350 0.001 0.000 0.194 363 E C 1.842 178.468 176.600 0.043 0.000 0.994 363 E CA 1.555 57.973 56.400 0.030 0.000 0.801 363 E CB -0.047 29.674 29.700 0.035 0.000 0.743 363 E HN 0.743 nan 8.360 nan 0.000 0.453 364 E N 0.870 121.067 120.200 -0.006 0.000 2.077 364 E HA -0.184 4.167 4.350 0.001 0.000 0.193 364 E C 1.813 178.499 176.600 0.145 0.000 0.989 364 E CA 1.122 57.556 56.400 0.056 0.000 0.800 364 E CB -0.095 29.517 29.700 -0.148 0.000 0.746 364 E HN 0.316 nan 8.360 nan 0.000 0.452 365 E N 0.284 120.520 120.200 0.059 0.000 2.077 365 E HA -0.170 4.181 4.350 0.001 0.000 0.193 365 E C 1.944 178.626 176.600 0.137 0.000 0.989 365 E CA 0.787 57.227 56.400 0.067 0.000 0.800 365 E CB -0.109 29.626 29.700 0.058 0.000 0.746 365 E HN 0.198 nan 8.360 nan 0.000 0.452 366 I N 2.069 122.705 120.570 0.110 0.000 2.179 366 I HA -0.232 3.939 4.170 0.001 0.000 0.242 366 I C 1.770 177.953 176.117 0.111 0.000 1.088 366 I CA 1.442 62.794 61.300 0.086 0.000 1.357 366 I CB -1.048 36.982 38.000 0.050 0.000 1.051 366 I HN 0.052 nan 8.210 nan 0.000 0.409 367 D N -0.352 120.146 120.400 0.163 0.000 2.144 367 D HA -0.225 4.415 4.640 0.001 0.000 0.200 367 D C 2.114 178.612 176.300 0.330 0.000 0.978 367 D CA 1.053 55.172 54.000 0.199 0.000 0.833 367 D CB -0.450 40.462 40.800 0.186 0.000 0.961 367 D HN 0.371 nan 8.370 nan 0.000 0.470 368 Y N 1.631 122.102 120.300 0.286 0.000 2.145 368 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 368 Y C 2.339 178.275 175.900 0.060 0.000 1.145 368 Y CA 1.903 60.068 58.100 0.108 0.000 1.148 368 Y CB -0.320 37.988 38.460 -0.253 0.000 0.981 368 Y HN -0.107 nan 8.280 nan 0.000 0.507 369 T N 1.116 115.813 114.554 0.239 0.000 2.684 369 T HA -0.226 4.125 4.350 0.001 0.000 0.267 369 T C 1.927 176.644 174.700 0.028 0.000 1.036 369 T CA 2.056 64.244 62.100 0.146 0.000 1.148 369 T CB -0.520 68.420 68.868 0.119 0.000 0.863 369 T HN 0.337 nan 8.240 nan 0.000 0.436 370 I N 1.566 122.142 120.570 0.009 0.000 2.163 370 I HA -0.214 3.957 4.170 0.001 0.000 0.243 370 I C 3.238 179.333 176.117 -0.036 0.000 1.085 370 I CA 1.996 63.279 61.300 -0.027 0.000 1.347 370 I CB -0.625 37.361 38.000 -0.023 0.000 1.044 370 I HN 0.376 nan 8.210 nan 0.000 0.408 371 E N 0.617 120.792 120.200 -0.042 0.000 2.150 371 E HA -0.215 4.135 4.350 0.001 0.000 0.193 371 E C 1.996 178.522 176.600 -0.123 0.000 0.985 371 E CA 1.373 57.728 56.400 -0.074 0.000 0.814 371 E CB -0.852 28.815 29.700 -0.054 0.000 0.752 371 E HN 0.423 nan 8.360 nan 0.000 0.466 372 L N 0.198 121.315 121.223 -0.176 0.000 2.056 372 L HA -0.038 4.303 4.340 0.001 0.000 0.207 372 L C 2.606 179.429 176.870 -0.079 0.000 1.078 372 L CA 1.521 56.267 54.840 -0.156 0.000 0.749 372 L CB -0.260 41.706 42.059 -0.155 0.000 0.901 372 L HN 0.219 nan 8.230 nan 0.000 0.433 373 V N 0.077 119.967 119.914 -0.038 0.000 2.295 373 V HA -0.268 3.853 4.120 0.001 0.000 0.246 373 V C 2.741 178.794 176.094 -0.069 0.000 1.049 373 V CA 2.045 64.321 62.300 -0.040 0.000 1.024 373 V CB -0.689 31.169 31.823 0.060 0.000 0.648 373 V HN 0.446 nan 8.190 nan 0.000 0.447 374 R N -0.006 120.465 120.500 -0.048 0.000 2.080 374 R HA -0.159 4.182 4.340 0.001 0.000 0.236 374 R C 2.496 178.757 176.300 -0.066 0.000 1.137 374 R CA 1.565 57.636 56.100 -0.048 0.000 0.943 374 R CB -0.424 29.851 30.300 -0.043 0.000 0.846 374 R HN 0.450 nan 8.270 nan 0.000 0.431 375 K N 0.295 120.654 120.400 -0.070 0.000 2.034 375 K HA -0.153 4.168 4.320 0.001 0.000 0.214 375 K C 2.262 178.813 176.600 -0.082 0.000 1.051 375 K CA 2.036 58.281 56.287 -0.069 0.000 0.931 375 K CB -0.208 32.248 32.500 -0.073 0.000 0.715 375 K HN 0.099 nan 8.250 nan 0.000 0.446 376 S N 0.926 116.567 115.700 -0.099 0.000 2.368 376 S HA -0.083 4.388 4.470 0.001 0.000 0.224 376 S C 1.965 176.475 174.600 -0.150 0.000 1.029 376 S CA 0.852 58.982 58.200 -0.116 0.000 0.988 376 S CB -0.102 63.020 63.200 -0.130 0.000 0.838 376 S HN 0.165 nan 8.310 nan 0.000 0.462 377 I N 1.824 122.287 120.570 -0.178 0.000 2.286 377 I HA -0.057 4.113 4.170 0.001 0.000 0.245 377 I C 2.654 178.643 176.117 -0.214 0.000 1.104 377 I CA 1.232 62.406 61.300 -0.210 0.000 1.397 377 I CB -2.054 35.838 38.000 -0.181 0.000 1.072 377 I HN 0.333 nan 8.210 nan 0.000 0.417 378 G N 0.533 109.237 108.800 -0.160 0.000 2.421 378 G HA2 -0.262 3.699 3.960 0.001 0.000 0.216 378 G HA3 -0.262 3.699 3.960 0.001 0.000 0.216 378 G C 1.926 176.759 174.900 -0.112 0.000 1.171 378 G CA 0.434 45.452 45.100 -0.137 0.000 0.775 378 G HN 0.235 nan 8.290 nan 0.000 0.543 379 R N -0.183 120.265 120.500 -0.086 0.000 2.083 379 R HA 0.024 4.365 4.340 0.001 0.000 0.237 379 R C 2.659 178.918 176.300 -0.068 0.000 1.137 379 R CA 1.227 57.290 56.100 -0.061 0.000 0.951 379 R CB -0.389 29.879 30.300 -0.052 0.000 0.851 379 R HN 0.402 nan 8.270 nan 0.000 0.434 380 L N -0.331 120.833 121.223 -0.098 0.000 2.109 380 L HA -0.088 4.252 4.340 0.001 0.000 0.207 380 L C 2.531 179.346 176.870 -0.092 0.000 1.086 380 L CA 1.065 55.853 54.840 -0.087 0.000 0.760 380 L CB -0.297 41.702 42.059 -0.099 0.000 0.910 380 L HN 0.135 nan 8.230 nan 0.000 0.437 381 R N -0.067 120.320 120.500 -0.189 0.000 2.189 381 R HA -0.125 4.215 4.340 0.001 0.000 0.223 381 R C 1.183 177.447 176.300 -0.061 0.000 1.092 381 R CA 0.842 56.780 56.100 -0.269 0.000 0.989 381 R CB -0.231 29.548 30.300 -0.868 0.000 0.876 381 R HN 0.289 nan 8.270 nan 0.000 0.457 382 D N 0.328 120.716 120.400 -0.020 0.000 2.378 382 D HA -0.045 4.596 4.640 0.001 0.000 0.227 382 D C 1.265 177.606 176.300 0.069 0.000 1.012 382 D CA 0.794 54.836 54.000 0.071 0.000 0.905 382 D CB 0.235 41.062 40.800 0.045 0.000 0.895 382 D HN 0.259 nan 8.370 nan 0.000 0.532 383 L N -1.219 120.034 121.223 0.050 0.000 2.556 383 L HA 0.147 4.488 4.340 0.001 0.000 0.226 383 L C 0.984 177.895 176.870 0.069 0.000 1.089 383 L CA 0.016 54.884 54.840 0.047 0.000 0.864 383 L CB 0.440 42.512 42.059 0.022 0.000 1.067 383 L HN -0.200 nan 8.230 nan 0.000 0.477 384 S N 0.089 115.853 115.700 0.105 0.000 2.475 384 S HA 0.383 4.854 4.470 0.001 0.000 0.298 384 S C -1.627 173.062 174.600 0.148 0.000 1.119 384 S CA -1.459 56.816 58.200 0.126 0.000 1.085 384 S CB 1.341 64.635 63.200 0.157 0.000 1.028 384 S HN -0.094 nan 8.310 nan 0.000 0.489 385 P HA -0.015 nan 4.420 nan 0.000 0.223 385 P C 1.532 178.875 177.300 0.073 0.000 1.151 385 P CA 0.290 63.438 63.100 0.080 0.000 0.787 385 P CB 0.073 31.802 31.700 0.049 0.000 0.788 386 L N -0.764 120.516 121.223 0.094 0.000 2.081 386 L HA -0.123 4.218 4.340 0.001 0.000 0.212 386 L C 2.453 179.324 176.870 0.001 0.000 1.080 386 L CA 1.807 56.684 54.840 0.061 0.000 0.754 386 L CB -1.239 40.904 42.059 0.141 0.000 0.893 386 L HN 0.071 nan 8.230 nan 0.000 0.433 387 W N 0.373 121.629 121.300 -0.074 0.000 2.355 387 W HA -0.289 4.372 4.660 0.001 0.000 0.309 387 W C 2.297 178.812 176.519 -0.008 0.000 1.206 387 W CA 2.189 59.506 57.345 -0.046 0.000 1.284 387 W CB -0.130 29.367 29.460 0.062 0.000 1.145 387 W HN 0.338 nan 8.180 nan 0.000 0.502 388 E N 0.347 120.516 120.200 -0.052 0.000 2.077 388 E HA -0.226 4.125 4.350 0.001 0.000 0.193 388 E C 1.990 178.469 176.600 -0.202 0.000 0.989 388 E CA 2.696 58.993 56.400 -0.172 0.000 0.800 388 E CB -1.394 28.276 29.700 -0.050 0.000 0.746 388 E HN 0.374 nan 8.360 nan 0.000 0.452 389 M N -0.480 119.044 119.600 -0.126 0.000 2.659 389 M HA 0.413 4.894 4.480 0.001 0.000 0.243 389 M C 2.078 178.283 176.300 -0.158 0.000 1.111 389 M CA 1.537 56.767 55.300 -0.118 0.000 1.070 389 M CB -1.158 31.412 32.600 -0.050 0.000 1.525 389 M HN 0.670 nan 8.290 nan 0.000 0.517 390 Y N 0.079 120.141 120.300 -0.397 0.000 2.343 390 Y HA 0.184 4.735 4.550 0.001 0.000 0.294 390 Y C 1.859 177.507 175.900 -0.419 0.000 1.122 390 Y CA 1.367 59.181 58.100 -0.478 0.000 1.173 390 Y CB 0.189 38.160 38.460 -0.815 0.000 1.077 390 Y HN 0.369 nan 8.280 nan 0.000 0.542 391 K N 0.962 120.871 120.400 -0.818 0.000 2.632 391 K HA 0.011 4.332 4.320 0.001 0.000 0.196 391 K C 1.279 177.598 176.600 -0.468 0.000 1.023 391 K CA 0.674 56.494 56.287 -0.779 0.000 1.098 391 K CB 0.004 32.096 32.500 -0.681 0.000 0.862 391 K HN 0.648 nan 8.250 nan 0.000 0.504 392 Q N 0.440 120.011 119.800 -0.382 0.000 2.160 392 Q HA 0.484 4.825 4.340 0.001 0.000 0.166 392 Q C 0.744 176.610 176.000 -0.223 0.000 0.592 392 Q CA 0.549 56.204 55.803 -0.246 0.000 0.711 392 Q CB 0.360 29.000 28.738 -0.165 0.000 1.157 392 Q HN 0.333 nan 8.270 nan 0.000 0.463 393 G N 0.000 108.707 108.800 -0.156 0.000 5.446 393 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 393 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 393 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925