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 1wxx_1_C DATA FIRST_RESID 2 DATA SEQUENCE RIQVNAKGAA RLLSRHLWVF RRDVVSGPET PGLYPVYWGR RFLALALYNP DATA SEQUENCE HTDLAVRAYR FAPAEDPVAA LLENLAQALA RREAVLRQDP EGGYRLVHAE DATA SEQUENCE GDLLPGLVVD YYAGHAVVQA TAHAWEGLLP QVAEALRPHV QSVLAKNDAR DATA SEQUENCE TRELEGLPLY VRPLLGEVPE RVQVQEGRVR YLVDLRAGQK TGAYLDQREN DATA SEQUENCE RLYXERFRGE RALDVFSYAG GFALHLALGF REVVAVDSSA EALRRAEENA DATA SEQUENCE RLNGLGNVRV LEANAFDLLR RLEKEGERFD LVVLDPPAFA KGKKDVERAY DATA SEQUENCE RAYKEVNLRA IKLLKEGGIL ATASCSHHXT EPLFYAXVAE AAQDAHRLLR DATA SEQUENCE VVEKRGQPFD HPVLLNHPET HYLKFAVFQV L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.187 176.300 -0.189 0.000 0.893 2 R CA 0.000 56.059 56.100 -0.067 0.000 0.921 2 R CB 0.000 30.238 30.300 -0.103 0.000 0.687 3 I N 2.566 123.051 120.570 -0.142 0.000 2.331 3 I HA 0.264 4.778 4.170 0.574 0.000 0.292 3 I C -0.207 175.873 176.117 -0.062 0.000 0.998 3 I CA -0.467 60.676 61.300 -0.261 0.000 1.267 3 I CB 1.458 39.273 38.000 -0.308 0.000 1.386 3 I HN 0.392 nan 8.210 nan 0.000 0.476 4 Q N 5.864 125.630 119.800 -0.058 0.000 2.333 4 Q HA 0.526 5.211 4.340 0.574 0.000 0.265 4 Q C -0.355 175.679 176.000 0.057 0.000 0.989 4 Q CA -0.594 55.236 55.803 0.044 0.000 0.842 4 Q CB 2.967 31.723 28.738 0.029 0.000 1.262 4 Q HN 0.572 nan 8.270 nan 0.000 0.451 5 V N 0.099 120.076 119.914 0.105 0.000 2.994 5 V HA 0.636 5.101 4.120 0.574 0.000 0.318 5 V C 0.086 176.250 176.094 0.116 0.000 1.085 5 V CA -1.082 61.263 62.300 0.074 0.000 0.998 5 V CB 1.650 33.482 31.823 0.015 0.000 1.063 5 V HN 0.802 nan 8.190 nan 0.000 0.447 6 N N 1.831 120.561 118.700 0.051 0.000 2.418 6 N HA 0.482 5.567 4.740 0.574 0.000 0.283 6 N C 1.051 176.481 175.510 -0.133 0.000 1.267 6 N CA -0.008 53.086 53.050 0.072 0.000 0.975 6 N CB 0.489 39.012 38.487 0.059 0.000 1.167 6 N HN 0.946 nan 8.380 nan 0.000 0.581 7 A N -0.173 122.614 122.820 -0.055 0.000 1.908 7 A HA -0.192 4.472 4.320 0.574 0.000 0.218 7 A C 1.947 179.294 177.584 -0.394 0.000 1.181 7 A CA 1.565 53.414 52.037 -0.313 0.000 0.627 7 A CB -0.772 18.262 19.000 0.057 0.000 0.818 7 A HN 0.745 nan 8.150 nan 0.000 0.445 8 K N -1.017 119.272 120.400 -0.186 0.000 2.057 8 K HA -0.058 4.607 4.320 0.574 0.000 0.206 8 K C 2.151 178.659 176.600 -0.154 0.000 1.050 8 K CA 0.976 57.177 56.287 -0.142 0.000 0.935 8 K CB -0.402 32.062 32.500 -0.060 0.000 0.715 8 K HN 0.466 nan 8.250 nan 0.000 0.439 9 G N 1.134 109.850 108.800 -0.139 0.000 2.408 9 G HA2 -0.246 4.059 3.960 0.574 0.000 0.217 9 G HA3 -0.246 4.059 3.960 0.574 0.000 0.217 9 G C 1.609 176.404 174.900 -0.176 0.000 1.150 9 G CA 0.910 45.955 45.100 -0.091 0.000 0.776 9 G HN 0.338 nan 8.290 nan 0.000 0.542 10 A N 1.293 123.875 122.820 -0.397 0.000 1.902 10 A HA 0.245 4.910 4.320 0.574 0.000 0.217 10 A C 2.823 180.175 177.584 -0.387 0.000 1.181 10 A CA 2.271 53.988 52.037 -0.534 0.000 0.623 10 A CB -0.833 17.316 19.000 -1.417 0.000 0.818 10 A HN 0.788 nan 8.150 nan 0.000 0.443 11 A N -0.261 122.324 122.820 -0.392 0.000 1.933 11 A HA -0.174 4.491 4.320 0.574 0.000 0.218 11 A C 2.242 179.752 177.584 -0.123 0.000 1.175 11 A CA 1.572 53.469 52.037 -0.233 0.000 0.628 11 A CB -0.449 18.436 19.000 -0.193 0.000 0.814 11 A HN 0.575 nan 8.150 nan 0.000 0.444 12 R N -0.626 119.821 120.500 -0.088 0.000 2.066 12 R HA -0.015 4.670 4.340 0.574 0.000 0.232 12 R C 2.054 178.380 176.300 0.042 0.000 1.131 12 R CA 1.489 57.583 56.100 -0.010 0.000 0.955 12 R CB -0.516 29.796 30.300 0.021 0.000 0.851 12 R HN 0.494 nan 8.270 nan 0.000 0.432 13 L N 0.641 121.889 121.223 0.043 0.000 2.093 13 L HA -0.156 4.529 4.340 0.574 0.000 0.208 13 L C 2.316 179.175 176.870 -0.018 0.000 1.085 13 L CA 1.029 55.945 54.840 0.127 0.000 0.755 13 L CB -0.338 41.810 42.059 0.149 0.000 0.904 13 L HN 0.209 nan 8.230 nan 0.000 0.435 14 L N -0.461 120.720 121.223 -0.069 0.000 2.201 14 L HA -0.144 4.540 4.340 0.574 0.000 0.212 14 L C 2.599 179.385 176.870 -0.141 0.000 1.105 14 L CA 1.276 56.053 54.840 -0.106 0.000 0.775 14 L CB -0.413 41.604 42.059 -0.071 0.000 0.913 14 L HN 0.376 nan 8.230 nan 0.000 0.440 15 S N -1.298 114.339 115.700 -0.104 0.000 2.603 15 S HA -0.010 4.805 4.470 0.574 0.000 0.220 15 S C 0.920 175.448 174.600 -0.121 0.000 0.967 15 S CA -0.334 57.815 58.200 -0.086 0.000 0.920 15 S CB 0.135 63.314 63.200 -0.035 0.000 0.773 15 S HN 0.373 nan 8.310 nan 0.000 0.529 16 R N 0.653 121.025 120.500 -0.213 0.000 3.762 16 R HA -0.131 4.554 4.340 0.574 0.000 0.328 16 R C -0.301 175.993 176.300 -0.009 0.000 1.164 16 R CA 0.813 56.709 56.100 -0.340 0.000 0.861 16 R CB -3.172 26.874 30.300 -0.422 0.000 1.408 16 R HN 0.797 nan 8.270 nan 0.000 0.502 17 H N 0.987 120.070 119.070 0.021 0.000 2.551 17 H HA 0.227 5.129 4.556 0.576 0.000 0.358 17 H C 1.311 176.782 175.328 0.238 0.000 1.151 17 H CA 0.146 56.233 56.048 0.064 0.000 1.374 17 H CB 0.789 30.528 29.762 -0.037 0.000 1.473 17 H HN 0.091 nan 8.280 nan 0.000 0.574 18 L N 1.881 123.211 121.223 0.178 0.000 2.585 18 L HA 0.077 4.762 4.340 0.574 0.000 0.226 18 L C -0.062 177.086 176.870 0.462 0.000 1.113 18 L CA -0.121 54.880 54.840 0.268 0.000 0.876 18 L CB 0.122 42.194 42.059 0.020 0.000 1.072 18 L HN 0.327 nan 8.230 nan 0.000 0.468 19 W N 0.483 122.073 121.300 0.484 0.000 2.606 19 W HA 0.578 5.576 4.660 0.563 0.000 0.332 19 W C -0.607 175.946 176.519 0.057 0.000 1.052 19 W CA -1.242 56.215 57.345 0.186 0.000 1.223 19 W CB 1.280 30.799 29.460 0.098 0.000 1.383 19 W HN -0.475 nan 8.180 nan 0.000 0.524 20 V N 4.174 124.162 119.914 0.123 0.000 2.525 20 V HA 0.359 4.824 4.120 0.574 0.000 0.299 20 V C -0.462 175.585 176.094 -0.077 0.000 1.034 20 V CA -0.950 61.403 62.300 0.089 0.000 0.863 20 V CB 1.056 32.938 31.823 0.099 0.000 0.999 20 V HN 0.229 nan 8.190 nan 0.000 0.423 21 F N 2.654 122.654 119.950 0.083 0.000 2.370 21 F HA 0.466 5.335 4.527 0.571 0.000 0.324 21 F C 1.683 177.506 175.800 0.038 0.000 1.116 21 F CA -0.382 57.642 58.000 0.040 0.000 1.123 21 F CB 0.625 39.638 39.000 0.022 0.000 1.238 21 F HN 0.459 nan 8.300 nan 0.000 0.536 22 R N 1.226 121.842 120.500 0.194 0.000 2.133 22 R HA -0.232 4.452 4.340 0.574 0.000 0.247 22 R C 2.170 178.539 176.300 0.116 0.000 1.151 22 R CA 2.289 58.462 56.100 0.122 0.000 0.971 22 R CB -0.205 30.145 30.300 0.083 0.000 0.866 22 R HN 0.759 nan 8.270 nan 0.000 0.447 23 R N -0.686 119.889 120.500 0.126 0.000 2.193 23 R HA -0.083 4.601 4.340 0.574 0.000 0.229 23 R C 0.378 176.725 176.300 0.079 0.000 1.110 23 R CA 1.683 57.833 56.100 0.084 0.000 0.988 23 R CB -0.068 30.269 30.300 0.062 0.000 0.871 23 R HN 0.201 nan 8.270 nan 0.000 0.458 24 D N 0.597 121.058 120.400 0.101 0.000 2.363 24 D HA 0.132 5.117 4.640 0.574 0.000 0.214 24 D C -0.491 175.850 176.300 0.069 0.000 1.093 24 D CA 0.075 54.120 54.000 0.075 0.000 0.837 24 D CB 0.852 41.697 40.800 0.075 0.000 0.948 24 D HN -0.033 nan 8.370 nan 0.000 0.507 25 V N 2.147 122.111 119.914 0.084 0.000 2.383 25 V HA 0.058 4.523 4.120 0.574 0.000 0.275 25 V C 1.741 177.872 176.094 0.062 0.000 1.036 25 V CA -0.391 61.956 62.300 0.079 0.000 0.889 25 V CB 1.691 33.590 31.823 0.127 0.000 0.985 25 V HN -0.004 nan 8.190 nan 0.000 0.459 26 V N 2.364 122.308 119.914 0.049 0.000 2.649 26 V HA 0.223 4.688 4.120 0.574 0.000 0.248 26 V C 0.736 176.842 176.094 0.021 0.000 1.054 26 V CA 1.163 63.489 62.300 0.042 0.000 1.073 26 V CB 0.070 31.926 31.823 0.054 0.000 0.699 26 V HN 0.877 nan 8.190 nan 0.000 0.463 27 S N -1.587 114.112 115.700 -0.003 0.000 2.552 27 S HA 0.821 5.636 4.470 0.574 0.000 0.272 27 S C -0.515 174.016 174.600 -0.116 0.000 1.150 27 S CA 0.035 58.213 58.200 -0.037 0.000 0.849 27 S CB 1.392 64.567 63.200 -0.042 0.000 1.113 27 S HN 1.531 nan 8.310 nan 0.000 0.458 28 G N 0.546 109.256 108.800 -0.150 0.000 2.559 28 G HA2 0.695 5.000 3.960 0.574 0.000 0.291 28 G HA3 0.695 5.000 3.960 0.574 0.000 0.291 28 G C -3.513 171.222 174.900 -0.275 0.000 1.424 28 G CA -0.997 43.886 45.100 -0.361 0.000 0.786 28 G HN 0.687 nan 8.290 nan 0.000 0.485 29 P HA 0.157 nan 4.420 nan 0.000 0.269 29 P C 0.501 177.760 177.300 -0.069 0.000 1.211 29 P CA -0.134 62.774 63.100 -0.320 0.000 0.781 29 P CB 0.778 32.028 31.700 -0.749 0.000 0.877 30 E N -0.544 119.633 120.200 -0.039 0.000 2.358 30 E HA -0.013 4.681 4.350 0.574 0.000 0.195 30 E C 0.699 177.300 176.600 0.002 0.000 1.010 30 E CA 0.981 57.377 56.400 -0.007 0.000 0.856 30 E CB -0.193 29.516 29.700 0.014 0.000 0.795 30 E HN 0.621 nan 8.360 nan 0.000 0.504 31 T N -1.376 113.210 114.554 0.053 0.000 2.916 31 T HA 0.526 5.221 4.350 0.574 0.000 0.292 31 T C -2.938 171.860 174.700 0.163 0.000 1.055 31 T CA -2.506 59.639 62.100 0.074 0.000 1.009 31 T CB 2.351 71.287 68.868 0.114 0.000 1.118 31 T HN -0.338 nan 8.240 nan 0.000 0.497 32 P HA 0.563 nan 4.420 nan 0.000 0.271 32 P C 0.407 177.893 177.300 0.311 0.000 1.233 32 P CA 0.560 63.738 63.100 0.130 0.000 0.789 32 P CB 0.351 31.993 31.700 -0.096 0.000 0.951 33 G N -0.401 108.574 108.800 0.291 0.000 2.333 33 G HA2 0.283 4.587 3.960 0.574 0.000 0.288 33 G HA3 0.283 4.587 3.960 0.574 0.000 0.288 33 G C -2.089 172.642 174.900 -0.282 0.000 1.286 33 G CA -0.832 44.222 45.100 -0.076 0.000 0.865 33 G HN 0.411 nan 8.290 nan 0.000 0.506 34 L N 0.858 121.719 121.223 -0.604 0.000 2.280 34 L HA 0.705 5.390 4.340 0.574 0.000 0.287 34 L C -1.015 175.524 176.870 -0.553 0.000 1.023 34 L CA -0.646 53.987 54.840 -0.345 0.000 0.819 34 L CB 0.996 42.937 42.059 -0.196 0.000 1.212 34 L HN 0.562 nan 8.230 nan 0.000 0.420 35 Y N 2.586 122.940 120.300 0.090 0.000 2.588 35 Y HA 0.530 5.424 4.550 0.574 0.000 0.343 35 Y C -2.494 173.426 175.900 0.033 0.000 1.065 35 Y CA -2.741 55.388 58.100 0.049 0.000 1.038 35 Y CB 1.485 39.935 38.460 -0.017 0.000 1.297 35 Y HN 0.384 nan 8.280 nan 0.000 0.467 36 P HA 0.283 nan 4.420 nan 0.000 0.277 36 P C -1.177 176.187 177.300 0.106 0.000 1.240 36 P CA -0.364 62.865 63.100 0.215 0.000 0.798 36 P CB 1.009 33.015 31.700 0.509 0.000 0.979 37 V N 3.123 122.927 119.914 -0.182 0.000 2.459 37 V HA 0.401 4.865 4.120 0.574 0.000 0.295 37 V C -0.690 175.251 176.094 -0.254 0.000 1.029 37 V CA -0.305 61.908 62.300 -0.145 0.000 0.874 37 V CB 0.667 32.375 31.823 -0.192 0.000 0.985 37 V HN 0.435 nan 8.190 nan 0.000 0.438 38 Y N 2.135 122.388 120.300 -0.079 0.000 2.536 38 Y HA 0.567 5.462 4.550 0.575 0.000 0.347 38 Y C -0.773 175.210 175.900 0.138 0.000 1.000 38 Y CA -0.841 57.266 58.100 0.012 0.000 1.051 38 Y CB 2.156 40.641 38.460 0.042 0.000 1.259 38 Y HN 0.720 nan 8.280 nan 0.000 0.468 39 W N 3.571 124.938 121.300 0.111 0.000 2.391 39 W HA 0.547 5.553 4.660 0.576 0.000 0.312 39 W C 0.278 176.858 176.519 0.102 0.000 1.003 39 W CA -0.535 56.852 57.345 0.070 0.000 1.375 39 W CB 0.486 29.964 29.460 0.031 0.000 1.253 39 W HN 0.858 nan 8.180 nan 0.000 0.416 40 G N 4.782 113.646 108.800 0.107 0.000 2.561 40 G HA2 -0.363 3.941 3.960 0.574 0.000 0.289 40 G HA3 -0.363 3.941 3.960 0.574 0.000 0.289 40 G C 0.977 175.911 174.900 0.056 0.000 1.169 40 G CA 0.624 45.693 45.100 -0.052 0.000 0.980 40 G HN 0.589 nan 8.290 nan 0.000 0.550 41 R N 0.594 121.112 120.500 0.030 0.000 2.334 41 R HA 0.215 4.899 4.340 0.574 0.000 0.216 41 R C 1.397 177.886 176.300 0.315 0.000 0.905 41 R CA 0.110 56.282 56.100 0.120 0.000 1.064 41 R CB 0.355 30.674 30.300 0.031 0.000 1.046 41 R HN 0.422 nan 8.270 nan 0.000 0.508 42 R N 1.428 122.081 120.500 0.255 0.000 2.234 42 R HA 0.076 4.760 4.340 0.574 0.000 0.324 42 R C -0.860 175.519 176.300 0.132 0.000 1.054 42 R CA -0.391 55.842 56.100 0.221 0.000 0.912 42 R CB 0.361 30.739 30.300 0.130 0.000 1.030 42 R HN -0.104 nan 8.270 nan 0.000 0.455 43 F N 5.503 125.321 119.950 -0.219 0.000 2.529 43 F HA 0.088 4.959 4.527 0.574 0.000 0.365 43 F C 0.089 175.713 175.800 -0.295 0.000 1.102 43 F CA 0.176 57.730 58.000 -0.744 0.000 1.271 43 F CB 0.653 39.329 39.000 -0.539 0.000 1.120 43 F HN 0.555 nan 8.300 nan 0.000 0.579 44 L N 4.477 125.035 121.223 -1.109 0.000 2.515 44 L HA 0.552 5.236 4.340 0.574 0.000 0.202 44 L C 0.474 176.899 176.870 -0.742 0.000 1.056 44 L CA 0.375 54.867 54.840 -0.581 0.000 0.847 44 L CB -0.126 41.774 42.059 -0.265 0.000 1.131 44 L HN 0.765 nan 8.230 nan 0.000 0.484 45 A N -0.458 121.577 122.820 -1.309 0.000 2.483 45 A HA 0.596 5.260 4.320 0.574 0.000 0.294 45 A C -1.920 175.286 177.584 -0.629 0.000 1.077 45 A CA -0.577 50.969 52.037 -0.818 0.000 0.633 45 A CB 0.691 19.315 19.000 -0.626 0.000 1.318 45 A HN -0.032 nan 8.150 nan 0.000 0.455 46 L N 0.074 121.015 121.223 -0.470 0.000 2.322 46 L HA 0.813 5.498 4.340 0.574 0.000 0.279 46 L C 0.365 176.854 176.870 -0.634 0.000 1.036 46 L CA -0.402 54.152 54.840 -0.476 0.000 0.807 46 L CB 1.658 43.303 42.059 -0.690 0.000 1.226 46 L HN 1.145 nan 8.230 nan 0.000 0.433 47 A N 2.709 125.407 122.820 -0.204 0.000 2.609 47 A HA 0.765 5.429 4.320 0.574 0.000 0.291 47 A C -1.450 176.302 177.584 0.281 0.000 1.096 47 A CA -0.602 51.476 52.037 0.068 0.000 0.684 47 A CB 1.431 20.453 19.000 0.036 0.000 1.282 47 A HN 0.468 nan 8.150 nan 0.000 0.412 48 L N 1.320 122.699 121.223 0.261 0.000 2.305 48 L HA 0.521 5.206 4.340 0.574 0.000 0.281 48 L C -0.450 176.558 176.870 0.229 0.000 1.085 48 L CA 0.189 55.113 54.840 0.141 0.000 0.813 48 L CB 0.673 42.739 42.059 0.013 0.000 1.157 48 L HN 0.680 nan 8.230 nan 0.000 0.436 49 Y N 3.514 123.885 120.300 0.118 0.000 2.499 49 Y HA 0.594 5.489 4.550 0.574 0.000 0.347 49 Y C -0.733 175.220 175.900 0.089 0.000 0.987 49 Y CA -1.003 57.173 58.100 0.127 0.000 1.044 49 Y CB 1.730 40.337 38.460 0.246 0.000 1.245 49 Y HN 0.612 nan 8.280 nan 0.000 0.461 50 N N 6.294 124.486 118.700 -0.847 0.000 2.519 50 N HA 0.292 5.377 4.740 0.574 0.000 0.291 50 N C -2.725 172.168 175.510 -1.028 0.000 1.107 50 N CA -1.880 50.764 53.050 -0.677 0.000 0.904 50 N CB 2.854 41.160 38.487 -0.301 0.000 1.500 50 N HN 0.426 nan 8.380 nan 0.000 0.510 51 P HA 0.039 nan 4.420 nan 0.000 0.242 51 P C 0.050 177.015 177.300 -0.557 0.000 1.197 51 P CA 0.745 63.435 63.100 -0.684 0.000 0.765 51 P CB 0.245 31.663 31.700 -0.469 0.000 0.936 52 H N -0.775 118.176 119.070 -0.198 0.000 2.755 52 H HA 0.196 5.096 4.556 0.574 0.000 0.273 52 H C 0.859 176.125 175.328 -0.103 0.000 1.055 52 H CA 0.387 56.364 56.048 -0.119 0.000 1.191 52 H CB 0.352 30.052 29.762 -0.104 0.000 1.536 52 H HN 0.200 nan 8.280 nan 0.000 0.529 53 T N -2.459 112.055 114.554 -0.066 0.000 2.932 53 T HA 0.179 4.874 4.350 0.574 0.000 0.289 53 T C 0.841 175.515 174.700 -0.043 0.000 1.039 53 T CA -0.739 61.330 62.100 -0.052 0.000 1.024 53 T CB 2.829 71.644 68.868 -0.087 0.000 1.090 53 T HN -0.140 nan 8.240 nan 0.000 0.496 54 D N -0.203 120.200 120.400 0.005 0.000 2.117 54 D HA -0.071 4.914 4.640 0.574 0.000 0.198 54 D C 0.799 177.155 176.300 0.093 0.000 0.982 54 D CA 0.605 54.659 54.000 0.090 0.000 0.828 54 D CB -0.118 40.762 40.800 0.134 0.000 0.967 54 D HN 0.391 nan 8.370 nan 0.000 0.464 55 L N 0.876 122.046 121.223 -0.089 0.000 2.375 55 L HA 0.479 5.164 4.340 0.574 0.000 0.276 55 L C 0.891 177.571 176.870 -0.317 0.000 1.162 55 L CA -0.216 54.360 54.840 -0.439 0.000 0.991 55 L CB 0.031 41.731 42.059 -0.598 0.000 1.315 55 L HN 0.035 nan 8.230 nan 0.000 0.431 56 A N 3.824 126.508 122.820 -0.227 0.000 1.898 56 A HA 0.174 4.838 4.320 0.574 0.000 0.214 56 A C 0.709 178.263 177.584 -0.049 0.000 1.183 56 A CA 0.887 52.819 52.037 -0.174 0.000 0.622 56 A CB 0.015 18.995 19.000 -0.034 0.000 0.824 56 A HN 0.404 nan 8.150 nan 0.000 0.444 57 V N 0.519 120.435 119.914 0.002 0.000 2.448 57 V HA 0.449 4.914 4.120 0.574 0.000 0.295 57 V C -0.466 175.685 176.094 0.095 0.000 1.025 57 V CA -0.643 61.727 62.300 0.117 0.000 0.859 57 V CB 1.364 33.272 31.823 0.141 0.000 0.988 57 V HN 0.415 nan 8.190 nan 0.000 0.431 58 R N 3.265 123.855 120.500 0.150 0.000 2.407 58 R HA 0.663 5.347 4.340 0.574 0.000 0.298 58 R C -0.224 176.196 176.300 0.200 0.000 1.166 58 R CA -0.374 55.874 56.100 0.247 0.000 1.006 58 R CB 1.915 32.337 30.300 0.204 0.000 1.145 58 R HN 0.822 nan 8.270 nan 0.000 0.538 59 A N 2.055 124.950 122.820 0.125 0.000 2.407 59 A HA 0.218 4.882 4.320 0.574 0.000 0.248 59 A C 0.042 177.586 177.584 -0.067 0.000 1.082 59 A CA -0.070 51.902 52.037 -0.108 0.000 0.785 59 A CB -0.008 18.792 19.000 -0.333 0.000 1.020 59 A HN 0.923 nan 8.150 nan 0.000 0.489 60 Y N -0.774 119.378 120.300 -0.247 0.000 2.666 60 Y HA 0.548 5.442 4.550 0.574 0.000 0.260 60 Y C 0.204 175.984 175.900 -0.200 0.000 1.089 60 Y CA -0.693 57.308 58.100 -0.165 0.000 1.246 60 Y CB 0.501 38.920 38.460 -0.068 0.000 1.353 60 Y HN 0.446 nan 8.280 nan 0.000 0.558 61 R N 0.472 120.574 120.500 -0.663 0.000 2.604 61 R HA 0.321 5.005 4.340 0.574 0.000 0.270 61 R C -1.922 174.033 176.300 -0.576 0.000 1.052 61 R CA -0.696 55.139 56.100 -0.443 0.000 0.902 61 R CB 1.149 31.235 30.300 -0.357 0.000 1.233 61 R HN 0.226 nan 8.270 nan 0.000 0.455 62 F N 0.516 120.471 119.950 0.009 0.000 2.855 62 F HA 0.519 5.389 4.527 0.572 0.000 0.317 62 F C 0.335 176.249 175.800 0.190 0.000 1.169 62 F CA -0.271 57.760 58.000 0.052 0.000 1.299 62 F CB 1.223 40.234 39.000 0.018 0.000 0.962 62 F HN 0.500 nan 8.300 nan 0.000 0.506 63 A N 0.654 123.666 122.820 0.321 0.000 2.549 63 A HA 0.721 5.386 4.320 0.574 0.000 0.297 63 A C -2.790 174.744 177.584 -0.083 0.000 1.061 63 A CA -1.569 50.572 52.037 0.173 0.000 0.690 63 A CB 1.383 20.423 19.000 0.066 0.000 1.287 63 A HN -0.092 nan 8.150 nan 0.000 0.402 64 P HA 0.439 nan 4.420 nan 0.000 0.270 64 P C -0.411 176.713 177.300 -0.294 0.000 1.223 64 P CA 0.201 62.797 63.100 -0.841 0.000 0.785 64 P CB 1.210 32.301 31.700 -1.014 0.000 0.923 65 A N 1.563 124.276 122.820 -0.178 0.000 2.488 65 A HA 0.299 4.963 4.320 0.574 0.000 0.298 65 A C 0.893 178.455 177.584 -0.036 0.000 1.044 65 A CA -0.566 51.430 52.037 -0.070 0.000 0.693 65 A CB 0.891 19.884 19.000 -0.012 0.000 1.272 65 A HN 0.492 nan 8.150 nan 0.000 0.402 66 E N 0.711 120.896 120.200 -0.026 0.000 2.077 66 E HA -0.146 4.549 4.350 0.574 0.000 0.193 66 E C -0.215 176.390 176.600 0.007 0.000 0.989 66 E CA 1.176 57.571 56.400 -0.009 0.000 0.800 66 E CB 0.258 29.952 29.700 -0.009 0.000 0.746 66 E HN 0.616 nan 8.360 nan 0.000 0.452 67 D N -0.620 119.786 120.400 0.010 0.000 2.461 67 D HA 0.118 5.103 4.640 0.574 0.000 0.240 67 D C -2.096 174.222 176.300 0.030 0.000 1.094 67 D CA -2.448 51.560 54.000 0.014 0.000 0.868 67 D CB 1.484 42.289 40.800 0.008 0.000 1.062 67 D HN -0.241 nan 8.370 nan 0.000 0.530 68 P HA -0.129 nan 4.420 nan 0.000 0.215 68 P C 1.610 178.946 177.300 0.060 0.000 1.153 68 P CA 0.501 63.655 63.100 0.089 0.000 0.853 68 P CB 0.549 32.282 31.700 0.054 0.000 0.788 69 V N 0.175 120.073 119.914 -0.027 0.000 2.358 69 V HA -0.241 4.223 4.120 0.574 0.000 0.246 69 V C 2.463 178.527 176.094 -0.050 0.000 1.047 69 V CA 2.196 64.444 62.300 -0.086 0.000 1.035 69 V CB -1.743 30.030 31.823 -0.083 0.000 0.658 69 V HN 0.098 nan 8.190 nan 0.000 0.452 70 A N 0.018 122.833 122.820 -0.008 0.000 1.933 70 A HA -0.117 4.548 4.320 0.574 0.000 0.218 70 A C 2.408 180.011 177.584 0.031 0.000 1.175 70 A CA 2.095 54.138 52.037 0.009 0.000 0.628 70 A CB -0.713 18.295 19.000 0.013 0.000 0.814 70 A HN 0.569 nan 8.150 nan 0.000 0.444 71 A N -0.690 122.170 122.820 0.066 0.000 1.898 71 A HA 0.018 4.683 4.320 0.574 0.000 0.216 71 A C 2.117 179.785 177.584 0.140 0.000 1.181 71 A CA 1.634 53.748 52.037 0.129 0.000 0.620 71 A CB -0.556 18.560 19.000 0.193 0.000 0.819 71 A HN 0.597 nan 8.150 nan 0.000 0.442 72 L N -0.220 121.015 121.223 0.020 0.000 2.027 72 L HA -0.052 4.633 4.340 0.574 0.000 0.206 72 L C 2.215 179.044 176.870 -0.068 0.000 1.074 72 L CA 1.606 56.282 54.840 -0.273 0.000 0.745 72 L CB -0.414 41.214 42.059 -0.720 0.000 0.898 72 L HN 0.392 nan 8.230 nan 0.000 0.433 73 L N -0.691 120.517 121.223 -0.025 0.000 2.275 73 L HA -0.168 4.517 4.340 0.574 0.000 0.215 73 L C 2.450 179.355 176.870 0.059 0.000 1.119 73 L CA 1.221 56.091 54.840 0.050 0.000 0.790 73 L CB -0.498 41.584 42.059 0.037 0.000 0.919 73 L HN 0.464 nan 8.230 nan 0.000 0.443 74 E N 0.482 120.713 120.200 0.052 0.000 2.107 74 E HA -0.203 4.492 4.350 0.574 0.000 0.191 74 E C 1.809 178.448 176.600 0.065 0.000 0.982 74 E CA 1.020 57.454 56.400 0.056 0.000 0.809 74 E CB 0.181 29.915 29.700 0.057 0.000 0.756 74 E HN 0.392 nan 8.360 nan 0.000 0.459 75 N N 0.687 119.436 118.700 0.082 0.000 2.166 75 N HA -0.158 4.926 4.740 0.574 0.000 0.186 75 N C 1.698 177.252 175.510 0.074 0.000 1.019 75 N CA 0.780 53.884 53.050 0.089 0.000 0.856 75 N CB -0.312 38.247 38.487 0.119 0.000 0.993 75 N HN 0.192 nan 8.380 nan 0.000 0.426 76 L N 0.767 122.043 121.223 0.088 0.000 2.017 76 L HA -0.004 4.680 4.340 0.574 0.000 0.208 76 L C 1.977 178.869 176.870 0.036 0.000 1.073 76 L CA 1.651 56.532 54.840 0.067 0.000 0.745 76 L CB -1.038 41.084 42.059 0.105 0.000 0.894 76 L HN 0.140 nan 8.230 nan 0.000 0.432 77 A N -1.029 121.820 122.820 0.048 0.000 1.908 77 A HA -0.274 4.391 4.320 0.574 0.000 0.218 77 A C 2.173 179.771 177.584 0.023 0.000 1.181 77 A CA 1.969 54.031 52.037 0.042 0.000 0.627 77 A CB -0.607 18.421 19.000 0.047 0.000 0.818 77 A HN 0.697 nan 8.150 nan 0.000 0.445 78 Q N -0.730 119.086 119.800 0.026 0.000 2.119 78 Q HA -0.027 4.658 4.340 0.574 0.000 0.201 78 Q C 2.413 178.413 176.000 -0.001 0.000 0.972 78 Q CA 1.160 56.974 55.803 0.017 0.000 0.847 78 Q CB -0.370 28.387 28.738 0.031 0.000 0.903 78 Q HN 0.685 nan 8.270 nan 0.000 0.433 79 A N 1.171 123.988 122.820 -0.005 0.000 1.877 79 A HA -0.146 4.519 4.320 0.574 0.000 0.216 79 A C 2.086 179.626 177.584 -0.073 0.000 1.186 79 A CA 1.077 53.095 52.037 -0.031 0.000 0.620 79 A CB -0.672 18.307 19.000 -0.035 0.000 0.822 79 A HN 0.276 nan 8.150 nan 0.000 0.443 80 L N -0.782 120.387 121.223 -0.090 0.000 2.131 80 L HA -0.174 4.511 4.340 0.574 0.000 0.210 80 L C 3.018 179.771 176.870 -0.196 0.000 1.092 80 L CA 0.949 55.680 54.840 -0.182 0.000 0.759 80 L CB -0.596 41.355 42.059 -0.180 0.000 0.903 80 L HN 0.437 nan 8.230 nan 0.000 0.435 81 A N 0.125 122.887 122.820 -0.096 0.000 1.972 81 A HA -0.169 4.496 4.320 0.574 0.000 0.219 81 A C 2.351 179.896 177.584 -0.064 0.000 1.169 81 A CA 1.159 53.156 52.037 -0.067 0.000 0.635 81 A CB -0.427 18.562 19.000 -0.019 0.000 0.810 81 A HN 0.331 nan 8.150 nan 0.000 0.446 82 R N -1.215 119.259 120.500 -0.043 0.000 2.237 82 R HA -0.019 4.665 4.340 0.574 0.000 0.219 82 R C 1.306 177.628 176.300 0.037 0.000 1.080 82 R CA 1.046 57.151 56.100 0.008 0.000 0.995 82 R CB -0.063 30.266 30.300 0.048 0.000 0.875 82 R HN 0.291 nan 8.270 nan 0.000 0.462 83 R N -0.143 120.317 120.500 -0.066 0.000 2.397 83 R HA 0.104 4.788 4.340 0.574 0.000 0.241 83 R C 1.241 177.403 176.300 -0.230 0.000 0.914 83 R CA 0.135 56.164 56.100 -0.119 0.000 1.071 83 R CB 0.286 30.448 30.300 -0.231 0.000 1.116 83 R HN 0.213 nan 8.270 nan 0.000 0.524 84 E N 0.656 120.739 120.200 -0.196 0.000 2.085 84 E HA -0.223 4.472 4.350 0.574 0.000 0.194 84 E C 1.835 178.345 176.600 -0.151 0.000 0.994 84 E CA 1.528 57.826 56.400 -0.171 0.000 0.801 84 E CB -0.070 29.577 29.700 -0.088 0.000 0.743 84 E HN 0.384 nan 8.360 nan 0.000 0.453 85 A N 1.008 123.742 122.820 -0.145 0.000 1.877 85 A HA -0.186 4.479 4.320 0.574 0.000 0.216 85 A C 2.561 180.034 177.584 -0.184 0.000 1.186 85 A CA 1.944 53.894 52.037 -0.144 0.000 0.620 85 A CB -0.968 17.942 19.000 -0.150 0.000 0.822 85 A HN 0.249 nan 8.150 nan 0.000 0.443 86 V N -1.995 117.758 119.914 -0.268 0.000 2.515 86 V HA -0.134 4.331 4.120 0.574 0.000 0.250 86 V C 2.255 178.119 176.094 -0.383 0.000 1.058 86 V CA 1.749 63.826 62.300 -0.371 0.000 1.064 86 V CB -0.986 30.438 31.823 -0.665 0.000 0.675 86 V HN 0.448 nan 8.190 nan 0.000 0.461 87 L N -0.179 120.806 121.223 -0.397 0.000 2.093 87 L HA -0.067 4.618 4.340 0.574 0.000 0.208 87 L C 2.991 179.779 176.870 -0.136 0.000 1.085 87 L CA 2.056 56.698 54.840 -0.330 0.000 0.755 87 L CB -0.595 41.227 42.059 -0.396 0.000 0.904 87 L HN 0.314 nan 8.230 nan 0.000 0.435 88 R N 0.577 121.011 120.500 -0.111 0.000 2.075 88 R HA -0.194 4.491 4.340 0.574 0.000 0.232 88 R C 2.369 178.651 176.300 -0.030 0.000 1.126 88 R CA 1.727 57.797 56.100 -0.049 0.000 0.963 88 R CB -0.000 30.272 30.300 -0.046 0.000 0.858 88 R HN 0.562 nan 8.270 nan 0.000 0.435 89 Q N -1.162 118.611 119.800 -0.044 0.000 2.302 89 Q HA -0.029 4.656 4.340 0.574 0.000 0.202 89 Q C -0.128 175.887 176.000 0.026 0.000 0.936 89 Q CA 0.958 56.753 55.803 -0.013 0.000 0.886 89 Q CB 0.314 29.038 28.738 -0.023 0.000 0.986 89 Q HN 0.039 nan 8.270 nan 0.000 0.487 90 D N 1.296 121.721 120.400 0.041 0.000 2.739 90 D HA 0.188 5.172 4.640 0.574 0.000 0.335 90 D C -1.872 174.535 176.300 0.178 0.000 1.216 90 D CA -2.263 51.816 54.000 0.132 0.000 0.808 90 D CB 1.120 42.061 40.800 0.235 0.000 1.121 90 D HN -0.024 nan 8.370 nan 0.000 0.499 91 P HA -0.153 nan 4.420 nan 0.000 0.219 91 P C 0.919 178.395 177.300 0.294 0.000 1.146 91 P CA 0.809 64.031 63.100 0.204 0.000 0.808 91 P CB 0.429 32.210 31.700 0.134 0.000 0.779 92 E N 0.193 120.511 120.200 0.197 0.000 2.437 92 E HA 0.169 4.864 4.350 0.574 0.000 0.189 92 E C 1.001 177.693 176.600 0.155 0.000 1.054 92 E CA -0.368 56.119 56.400 0.144 0.000 0.874 92 E CB -0.124 29.618 29.700 0.070 0.000 1.011 92 E HN 0.135 nan 8.360 nan 0.000 0.474 93 G N -0.582 108.380 108.800 0.269 0.000 2.543 93 G HA2 0.463 4.768 3.960 0.574 0.000 0.290 93 G HA3 0.463 4.768 3.960 0.574 0.000 0.290 93 G C -0.162 174.834 174.900 0.161 0.000 1.310 93 G CA -0.227 44.975 45.100 0.171 0.000 1.025 93 G HN 0.158 nan 8.290 nan 0.000 0.502 94 G N -1.092 107.619 108.800 -0.148 0.000 2.574 94 G HA2 0.592 4.897 3.960 0.574 0.000 0.306 94 G HA3 0.592 4.897 3.960 0.574 0.000 0.306 94 G C -1.607 173.048 174.900 -0.408 0.000 1.334 94 G CA -0.312 44.772 45.100 -0.026 0.000 0.954 94 G HN 0.395 nan 8.290 nan 0.000 0.500 95 Y N 0.247 120.609 120.300 0.104 0.000 2.553 95 Y HA 0.539 5.433 4.550 0.573 0.000 0.347 95 Y C 0.286 176.100 175.900 -0.143 0.000 1.019 95 Y CA -1.156 56.921 58.100 -0.038 0.000 1.032 95 Y CB 2.426 40.813 38.460 -0.121 0.000 1.284 95 Y HN 0.579 nan 8.280 nan 0.000 0.466 96 R N 2.450 122.899 120.500 -0.086 0.000 2.221 96 R HA 0.412 5.097 4.340 0.574 0.000 0.327 96 R C -0.345 175.802 176.300 -0.255 0.000 1.033 96 R CA -0.078 55.866 56.100 -0.260 0.000 0.887 96 R CB 0.371 30.298 30.300 -0.621 0.000 1.057 96 R HN 0.943 nan 8.270 nan 0.000 0.455 97 L N 3.504 124.613 121.223 -0.191 0.000 2.249 97 L HA 0.200 4.885 4.340 0.574 0.000 0.207 97 L C -0.051 176.715 176.870 -0.174 0.000 1.090 97 L CA 0.233 54.962 54.840 -0.186 0.000 0.802 97 L CB 0.382 42.353 42.059 -0.145 0.000 0.947 97 L HN 0.353 nan 8.230 nan 0.000 0.453 98 V N -1.026 118.790 119.914 -0.163 0.000 2.569 98 V HA 0.202 4.666 4.120 0.574 0.000 0.301 98 V C -1.119 174.926 176.094 -0.082 0.000 1.044 98 V CA -0.583 61.639 62.300 -0.131 0.000 0.874 98 V CB 1.771 33.493 31.823 -0.169 0.000 1.002 98 V HN 0.106 nan 8.190 nan 0.000 0.424 99 H N 4.172 123.135 119.070 -0.178 0.000 2.412 99 H HA 0.718 5.601 4.556 0.545 0.000 0.239 99 H C 0.698 175.981 175.328 -0.076 0.000 1.388 99 H CA 0.415 56.376 56.048 -0.146 0.000 1.148 99 H CB 0.214 29.875 29.762 -0.169 0.000 1.637 99 H HN 1.042 nan 8.280 nan 0.000 0.542 100 A N 0.617 123.344 122.820 -0.154 0.000 5.395 100 A HA -0.454 4.210 4.320 0.574 0.000 0.332 100 A C 2.021 179.543 177.584 -0.103 0.000 1.754 100 A CA 1.965 53.923 52.037 -0.131 0.000 0.716 100 A CB -1.266 17.642 19.000 -0.154 0.000 1.411 100 A HN 0.585 nan 8.150 nan 0.000 0.398 101 E N -0.545 119.573 120.200 -0.138 0.000 2.086 101 E HA -0.065 4.630 4.350 0.574 0.000 0.200 101 E C 2.153 178.641 176.600 -0.187 0.000 1.012 101 E CA 2.184 58.459 56.400 -0.207 0.000 0.812 101 E CB -0.782 28.631 29.700 -0.478 0.000 0.743 101 E HN 0.977 nan 8.360 nan 0.000 0.453 102 G N 0.303 109.004 108.800 -0.166 0.000 2.485 102 G HA2 -0.254 4.051 3.960 0.574 0.000 0.221 102 G HA3 -0.254 4.051 3.960 0.574 0.000 0.221 102 G C 0.939 175.840 174.900 0.003 0.000 1.115 102 G CA 1.120 46.198 45.100 -0.037 0.000 0.751 102 G HN 0.174 nan 8.290 nan 0.000 0.567 103 D N -0.022 120.376 120.400 -0.002 0.000 2.402 103 D HA 0.212 5.197 4.640 0.574 0.000 0.216 103 D C 1.106 177.428 176.300 0.037 0.000 1.128 103 D CA -0.293 53.717 54.000 0.017 0.000 0.833 103 D CB 0.303 41.105 40.800 0.003 0.000 0.971 103 D HN 0.201 nan 8.370 nan 0.000 0.503 104 L N 0.459 121.702 121.223 0.032 0.000 3.717 104 L HA -0.236 4.449 4.340 0.574 0.000 0.414 104 L C -0.242 176.706 176.870 0.130 0.000 1.228 104 L CA 0.360 55.248 54.840 0.080 0.000 0.918 104 L CB -1.320 40.802 42.059 0.106 0.000 1.865 104 L HN 0.183 nan 8.230 nan 0.000 0.922 105 L N -0.315 120.975 121.223 0.112 0.000 2.783 105 L HA 0.359 5.044 4.340 0.574 0.000 0.265 105 L C -2.089 174.918 176.870 0.230 0.000 1.398 105 L CA -1.515 53.450 54.840 0.208 0.000 0.802 105 L CB 0.820 42.957 42.059 0.131 0.000 1.126 105 L HN -0.114 nan 8.230 nan 0.000 0.529 106 P HA 0.018 nan 4.420 nan 0.000 0.261 106 P C 1.051 178.559 177.300 0.347 0.000 1.173 106 P CA 1.098 64.337 63.100 0.232 0.000 0.760 106 P CB 0.684 32.530 31.700 0.244 0.000 0.783 107 G N 1.262 110.187 108.800 0.208 0.000 2.179 107 G HA2 -0.223 4.081 3.960 0.574 0.000 0.260 107 G HA3 -0.223 4.081 3.960 0.574 0.000 0.260 107 G C -0.433 174.445 174.900 -0.036 0.000 0.977 107 G CA -0.036 45.181 45.100 0.194 0.000 0.641 107 G HN 0.598 nan 8.290 nan 0.000 0.533 108 L N 0.441 121.530 121.223 -0.224 0.000 2.410 108 L HA 0.868 5.553 4.340 0.574 0.000 0.270 108 L C -0.608 176.066 176.870 -0.328 0.000 0.983 108 L CA -1.121 53.379 54.840 -0.567 0.000 0.822 108 L CB 2.417 43.709 42.059 -1.278 0.000 1.285 108 L HN 0.152 nan 8.230 nan 0.000 0.409 109 V N 4.930 124.679 119.914 -0.275 0.000 2.841 109 V HA 0.742 5.207 4.120 0.574 0.000 0.310 109 V C -1.119 174.871 176.094 -0.174 0.000 1.090 109 V CA -0.608 61.589 62.300 -0.170 0.000 0.930 109 V CB 2.449 34.217 31.823 -0.091 0.000 1.014 109 V HN 0.504 nan 8.190 nan 0.000 0.425 110 V N 3.443 123.267 119.914 -0.151 0.000 2.612 110 V HA 0.532 4.997 4.120 0.574 0.000 0.301 110 V C -1.156 174.855 176.094 -0.139 0.000 1.059 110 V CA -0.695 61.522 62.300 -0.138 0.000 0.886 110 V CB 2.075 33.813 31.823 -0.143 0.000 1.007 110 V HN 0.851 nan 8.190 nan 0.000 0.426 111 D N 2.342 122.645 120.400 -0.161 0.000 2.269 111 D HA 0.426 5.410 4.640 0.574 0.000 0.244 111 D C -1.386 174.682 176.300 -0.387 0.000 0.992 111 D CA -0.251 53.570 54.000 -0.298 0.000 0.894 111 D CB 3.003 43.576 40.800 -0.379 0.000 1.248 111 D HN 0.548 nan 8.370 nan 0.000 0.468 112 Y N 1.682 121.649 120.300 -0.555 0.000 2.328 112 Y HA 0.349 5.239 4.550 0.567 0.000 0.336 112 Y C -1.608 174.015 175.900 -0.462 0.000 0.960 112 Y CA -0.768 57.103 58.100 -0.381 0.000 1.134 112 Y CB 0.707 39.089 38.460 -0.130 0.000 1.166 112 Y HN 0.205 nan 8.280 nan 0.000 0.464 113 Y N 4.801 124.971 120.300 -0.216 0.000 2.555 113 Y HA 0.529 5.414 4.550 0.558 0.000 0.326 113 Y C 0.510 176.222 175.900 -0.314 0.000 0.984 113 Y CA -1.164 56.850 58.100 -0.142 0.000 1.298 113 Y CB 1.294 39.724 38.460 -0.050 0.000 1.094 113 Y HN 0.885 nan 8.280 nan 0.000 0.500 114 A N 2.217 124.944 122.820 -0.154 0.000 2.511 114 A HA 0.014 4.679 4.320 0.574 0.000 0.297 114 A C 1.697 179.031 177.584 -0.417 0.000 1.476 114 A CA 1.666 53.623 52.037 -0.135 0.000 0.757 114 A CB -1.773 17.220 19.000 -0.013 0.000 1.072 114 A HN 2.032 nan 8.150 nan 0.000 0.413 115 G N -1.720 106.453 108.800 -1.044 0.000 2.213 115 G HA2 -0.206 4.099 3.960 0.574 0.000 0.236 115 G HA3 -0.206 4.099 3.960 0.574 0.000 0.236 115 G C -0.089 174.279 174.900 -0.887 0.000 0.991 115 G CA 0.440 45.044 45.100 -0.827 0.000 0.629 115 G HN 1.591 nan 8.290 nan 0.000 0.517 116 H N 0.827 119.631 119.070 -0.442 0.000 2.551 116 H HA 0.683 5.582 4.556 0.572 0.000 0.321 116 H C 0.393 175.613 175.328 -0.180 0.000 1.028 116 H CA 0.167 56.098 56.048 -0.194 0.000 1.215 116 H CB 1.444 31.163 29.762 -0.071 0.000 1.414 116 H HN 0.556 nan 8.280 nan 0.000 0.480 117 A N 3.339 126.149 122.820 -0.018 0.000 2.310 117 A HA 0.529 5.194 4.320 0.574 0.000 0.299 117 A C -0.150 177.454 177.584 0.033 0.000 1.147 117 A CA -0.578 51.451 52.037 -0.014 0.000 0.818 117 A CB 0.751 19.765 19.000 0.024 0.000 1.096 117 A HN 0.442 nan 8.150 nan 0.000 0.495 118 V N 3.321 123.240 119.914 0.008 0.000 2.443 118 V HA 0.357 4.822 4.120 0.574 0.000 0.293 118 V C -0.327 175.760 176.094 -0.012 0.000 1.021 118 V CA -0.502 61.827 62.300 0.048 0.000 0.848 118 V CB 1.322 33.241 31.823 0.160 0.000 0.998 118 V HN 0.657 nan 8.190 nan 0.000 0.424 119 V N 5.214 125.113 119.914 -0.025 0.000 2.472 119 V HA 0.499 4.964 4.120 0.574 0.000 0.290 119 V C -0.203 175.840 176.094 -0.085 0.000 1.037 119 V CA -0.484 61.770 62.300 -0.077 0.000 0.908 119 V CB 1.695 33.469 31.823 -0.082 0.000 0.985 119 V HN 0.927 nan 8.190 nan 0.000 0.454 120 Q N 2.901 122.626 119.800 -0.126 0.000 2.303 120 Q HA 0.696 5.381 4.340 0.574 0.000 0.267 120 Q C -0.762 175.137 176.000 -0.168 0.000 1.011 120 Q CA -0.443 55.285 55.803 -0.124 0.000 0.740 120 Q CB 2.365 31.048 28.738 -0.091 0.000 1.250 120 Q HN 0.871 nan 8.270 nan 0.000 0.458 121 A N 1.283 124.014 122.820 -0.147 0.000 2.304 121 A HA 0.601 5.266 4.320 0.574 0.000 0.323 121 A C 0.539 178.094 177.584 -0.048 0.000 1.195 121 A CA -0.458 51.504 52.037 -0.125 0.000 0.826 121 A CB 0.588 19.560 19.000 -0.047 0.000 1.184 121 A HN 0.748 nan 8.150 nan 0.000 0.496 122 T N -1.337 113.219 114.554 0.004 0.000 3.170 122 T HA 0.577 5.272 4.350 0.574 0.000 0.288 122 T C 0.172 174.918 174.700 0.077 0.000 0.992 122 T CA 0.562 62.675 62.100 0.021 0.000 0.909 122 T CB 0.010 68.874 68.868 -0.006 0.000 1.133 122 T HN 1.414 nan 8.240 nan 0.000 0.530 123 A N 0.417 123.338 122.820 0.168 0.000 2.343 123 A HA 0.658 5.323 4.320 0.574 0.000 0.308 123 A C 0.599 178.288 177.584 0.175 0.000 1.092 123 A CA -0.602 51.539 52.037 0.175 0.000 0.751 123 A CB 0.887 20.024 19.000 0.229 0.000 1.203 123 A HN 0.384 nan 8.150 nan 0.000 0.452 124 H N 3.027 122.129 119.070 0.054 0.000 2.325 124 H HA -0.256 4.644 4.556 0.574 0.000 0.293 124 H C 2.110 177.458 175.328 0.035 0.000 1.106 124 H CA 3.506 59.584 56.048 0.049 0.000 1.247 124 H CB 0.187 29.969 29.762 0.032 0.000 1.359 124 H HN 0.789 nan 8.280 nan 0.000 0.488 125 A N -0.257 122.581 122.820 0.030 0.000 1.986 125 A HA -0.222 4.443 4.320 0.574 0.000 0.220 125 A C 2.207 179.671 177.584 -0.200 0.000 1.171 125 A CA 1.672 53.631 52.037 -0.130 0.000 0.640 125 A CB -1.327 17.523 19.000 -0.250 0.000 0.811 125 A HN 0.745 nan 8.150 nan 0.000 0.451 126 W N -0.697 120.550 121.300 -0.089 0.000 2.467 126 W HA 0.002 5.012 4.660 0.583 0.000 0.275 126 W C 2.200 178.664 176.519 -0.092 0.000 1.239 126 W CA 0.766 58.057 57.345 -0.090 0.000 1.266 126 W CB 0.064 29.479 29.460 -0.076 0.000 1.112 126 W HN 0.421 nan 8.180 nan 0.000 0.576 127 E N 0.160 120.410 120.200 0.082 0.000 2.070 127 E HA -0.172 4.523 4.350 0.574 0.000 0.197 127 E C 2.400 179.012 176.600 0.020 0.000 1.004 127 E CA 1.982 58.393 56.400 0.019 0.000 0.805 127 E CB -0.855 28.772 29.700 -0.121 0.000 0.744 127 E HN 0.136 nan 8.360 nan 0.000 0.451 128 G N -0.567 108.216 108.800 -0.030 0.000 2.598 128 G HA2 -0.105 4.200 3.960 0.574 0.000 0.215 128 G HA3 -0.105 4.200 3.960 0.574 0.000 0.215 128 G C 1.171 176.086 174.900 0.024 0.000 1.131 128 G CA 0.352 45.446 45.100 -0.009 0.000 0.785 128 G HN 0.269 nan 8.290 nan 0.000 0.539 129 L N 0.143 121.406 121.223 0.067 0.000 2.640 129 L HA 0.322 5.007 4.340 0.574 0.000 0.230 129 L C 2.246 179.209 176.870 0.156 0.000 1.123 129 L CA -0.255 54.651 54.840 0.111 0.000 0.900 129 L CB 0.059 42.200 42.059 0.136 0.000 1.146 129 L HN 0.132 nan 8.230 nan 0.000 0.484 130 L N 0.610 121.913 121.223 0.132 0.000 2.081 130 L HA -0.185 4.500 4.340 0.574 0.000 0.212 130 L C -0.215 176.696 176.870 0.067 0.000 1.080 130 L CA 1.692 56.590 54.840 0.098 0.000 0.754 130 L CB -1.541 40.571 42.059 0.088 0.000 0.893 130 L HN 0.265 nan 8.230 nan 0.000 0.433 131 P HA -0.173 nan 4.420 nan 0.000 0.216 131 P C 1.424 178.750 177.300 0.042 0.000 1.153 131 P CA 1.159 64.282 63.100 0.039 0.000 0.848 131 P CB 0.093 31.810 31.700 0.029 0.000 0.787 132 Q N -1.016 118.818 119.800 0.056 0.000 2.167 132 Q HA -0.075 4.609 4.340 0.574 0.000 0.202 132 Q C 2.077 178.118 176.000 0.068 0.000 0.970 132 Q CA 1.077 56.915 55.803 0.059 0.000 0.855 132 Q CB -1.071 27.707 28.738 0.067 0.000 0.911 132 Q HN 0.065 nan 8.270 nan 0.000 0.438 133 V N 0.486 120.449 119.914 0.080 0.000 2.358 133 V HA -0.267 4.198 4.120 0.574 0.000 0.246 133 V C 2.128 178.238 176.094 0.026 0.000 1.047 133 V CA 1.753 64.080 62.300 0.045 0.000 1.035 133 V CB -1.004 30.815 31.823 -0.005 0.000 0.658 133 V HN 0.431 nan 8.190 nan 0.000 0.452 134 A N -0.745 122.092 122.820 0.029 0.000 1.933 134 A HA -0.212 4.453 4.320 0.574 0.000 0.218 134 A C 2.249 179.850 177.584 0.028 0.000 1.175 134 A CA 1.673 53.727 52.037 0.027 0.000 0.628 134 A CB -0.430 18.586 19.000 0.027 0.000 0.814 134 A HN 0.464 nan 8.150 nan 0.000 0.444 135 E N -0.013 120.204 120.200 0.028 0.000 2.106 135 E HA -0.096 4.598 4.350 0.574 0.000 0.192 135 E C 2.286 178.901 176.600 0.024 0.000 0.984 135 E CA 1.199 57.612 56.400 0.021 0.000 0.806 135 E CB -0.455 29.258 29.700 0.021 0.000 0.750 135 E HN 0.526 nan 8.360 nan 0.000 0.458 136 A N 0.443 123.287 122.820 0.042 0.000 1.969 136 A HA -0.095 4.569 4.320 0.574 0.000 0.218 136 A C 2.321 179.968 177.584 0.104 0.000 1.169 136 A CA 0.906 52.980 52.037 0.062 0.000 0.635 136 A CB -0.438 18.602 19.000 0.067 0.000 0.810 136 A HN 0.225 nan 8.150 nan 0.000 0.445 137 L N -1.552 119.725 121.223 0.090 0.000 2.209 137 L HA -0.015 4.669 4.340 0.574 0.000 0.207 137 L C 2.552 179.475 176.870 0.089 0.000 1.094 137 L CA 0.863 55.785 54.840 0.136 0.000 0.790 137 L CB -0.422 41.687 42.059 0.084 0.000 0.932 137 L HN 0.430 nan 8.230 nan 0.000 0.447 138 R N 1.089 121.606 120.500 0.027 0.000 2.159 138 R HA -0.205 4.480 4.340 0.574 0.000 0.252 138 R C -0.597 175.670 176.300 -0.055 0.000 1.144 138 R CA 2.266 58.362 56.100 -0.006 0.000 0.961 138 R CB -1.193 29.099 30.300 -0.014 0.000 0.877 138 R HN 0.270 nan 8.270 nan 0.000 0.444 139 P HA -0.079 nan 4.420 nan 0.000 0.242 139 P C -0.084 177.015 177.300 -0.334 0.000 1.197 139 P CA 1.250 64.189 63.100 -0.268 0.000 0.765 139 P CB 0.116 31.599 31.700 -0.362 0.000 0.936 140 H N -0.955 118.128 119.070 0.021 0.000 2.874 140 H HA 0.215 5.118 4.556 0.578 0.000 0.264 140 H C 1.082 176.483 175.328 0.121 0.000 1.007 140 H CA 0.247 56.319 56.048 0.040 0.000 1.207 140 H CB 1.136 30.905 29.762 0.013 0.000 1.487 140 H HN 0.073 nan 8.280 nan 0.000 0.505 141 V N -1.846 118.167 119.914 0.165 0.000 3.167 141 V HA 0.306 4.771 4.120 0.574 0.000 0.310 141 V C 0.824 176.913 176.094 -0.008 0.000 1.207 141 V CA -0.863 61.494 62.300 0.094 0.000 1.059 141 V CB 3.078 34.948 31.823 0.078 0.000 1.079 141 V HN -0.001 nan 8.190 nan 0.000 0.446 142 Q N 0.673 120.409 119.800 -0.108 0.000 2.259 142 Q HA 0.268 4.952 4.340 0.574 0.000 0.201 142 Q C 0.760 176.757 176.000 -0.004 0.000 0.938 142 Q CA 1.090 56.841 55.803 -0.088 0.000 0.872 142 Q CB 0.596 29.216 28.738 -0.196 0.000 0.971 142 Q HN 1.116 nan 8.270 nan 0.000 0.494 143 S N -1.465 114.249 115.700 0.023 0.000 2.607 143 S HA 0.661 5.476 4.470 0.574 0.000 0.273 143 S C -1.095 173.555 174.600 0.082 0.000 1.148 143 S CA -0.862 57.399 58.200 0.102 0.000 0.833 143 S CB 2.229 65.560 63.200 0.219 0.000 1.130 143 S HN -0.044 nan 8.310 nan 0.000 0.470 144 V N 1.749 121.705 119.914 0.069 0.000 2.569 144 V HA 0.617 5.081 4.120 0.574 0.000 0.301 144 V C -1.167 174.959 176.094 0.054 0.000 1.044 144 V CA -0.567 61.766 62.300 0.055 0.000 0.874 144 V CB 1.378 33.224 31.823 0.039 0.000 1.002 144 V HN 0.947 nan 8.190 nan 0.000 0.424 145 L N 4.376 125.633 121.223 0.056 0.000 2.317 145 L HA 0.927 5.612 4.340 0.574 0.000 0.281 145 L C 0.333 177.234 176.870 0.052 0.000 1.024 145 L CA -0.178 54.695 54.840 0.056 0.000 0.810 145 L CB 1.671 43.763 42.059 0.055 0.000 1.240 145 L HN 0.766 nan 8.230 nan 0.000 0.427 146 A N 4.991 127.857 122.820 0.077 0.000 2.478 146 A HA 0.325 4.990 4.320 0.574 0.000 0.327 146 A C -0.053 177.559 177.584 0.046 0.000 1.431 146 A CA -0.509 51.576 52.037 0.081 0.000 1.014 146 A CB -0.290 18.829 19.000 0.198 0.000 1.143 146 A HN 0.687 nan 8.150 nan 0.000 0.532 147 K N 3.261 123.652 120.400 -0.014 0.000 2.180 147 K HA 0.147 4.812 4.320 0.574 0.000 0.250 147 K C -0.719 175.802 176.600 -0.131 0.000 1.135 147 K CA -0.276 55.983 56.287 -0.045 0.000 1.037 147 K CB -0.043 32.449 32.500 -0.014 0.000 1.624 147 K HN 0.592 nan 8.250 nan 0.000 0.382 148 N N 3.527 122.061 118.700 -0.276 0.000 2.761 148 N HA 0.009 5.094 4.740 0.574 0.000 0.317 148 N C -0.797 174.489 175.510 -0.374 0.000 1.546 148 N CA -0.096 52.707 53.050 -0.412 0.000 1.015 148 N CB 1.015 39.049 38.487 -0.754 0.000 1.343 148 N HN 0.626 nan 8.380 nan 0.000 0.504 149 D N -1.437 118.847 120.400 -0.194 0.000 2.433 149 D HA 0.084 5.069 4.640 0.574 0.000 0.211 149 D C 0.471 176.726 176.300 -0.075 0.000 1.114 149 D CA -0.347 53.581 54.000 -0.119 0.000 0.837 149 D CB -0.075 40.687 40.800 -0.063 0.000 0.984 149 D HN 0.060 nan 8.370 nan 0.000 0.505 150 A N 1.361 124.134 122.820 -0.079 0.000 2.524 150 A HA 0.110 4.774 4.320 0.574 0.000 0.250 150 A C 1.414 178.975 177.584 -0.039 0.000 1.078 150 A CA -0.343 51.666 52.037 -0.048 0.000 0.761 150 A CB 0.418 19.389 19.000 -0.047 0.000 1.012 150 A HN -0.031 nan 8.150 nan 0.000 0.500 151 R N 1.864 122.352 120.500 -0.021 0.000 2.200 151 R HA -0.128 4.557 4.340 0.574 0.000 0.234 151 R C 2.067 178.360 176.300 -0.011 0.000 1.127 151 R CA 1.799 57.892 56.100 -0.012 0.000 0.989 151 R CB -1.290 29.009 30.300 -0.002 0.000 0.869 151 R HN 0.977 nan 8.270 nan 0.000 0.459 152 T N -1.877 112.669 114.554 -0.014 0.000 2.929 152 T HA -0.102 4.593 4.350 0.574 0.000 0.271 152 T C 1.831 176.525 174.700 -0.010 0.000 1.085 152 T CA 0.793 62.885 62.100 -0.012 0.000 1.125 152 T CB -0.136 68.722 68.868 -0.016 0.000 0.874 152 T HN 0.240 nan 8.240 nan 0.000 0.494 153 R N 1.074 121.564 120.500 -0.016 0.000 2.152 153 R HA -0.006 4.678 4.340 0.574 0.000 0.232 153 R C 2.628 178.936 176.300 0.012 0.000 1.117 153 R CA 1.428 57.525 56.100 -0.006 0.000 0.981 153 R CB -0.236 30.043 30.300 -0.035 0.000 0.870 153 R HN 0.616 nan 8.270 nan 0.000 0.451 154 E N 0.686 120.889 120.200 0.005 0.000 2.118 154 E HA -0.201 4.493 4.350 0.574 0.000 0.195 154 E C 1.932 178.539 176.600 0.012 0.000 0.992 154 E CA 1.029 57.436 56.400 0.011 0.000 0.804 154 E CB -0.114 29.589 29.700 0.006 0.000 0.741 154 E HN 0.326 nan 8.360 nan 0.000 0.458 155 L N 0.997 122.224 121.223 0.007 0.000 2.079 155 L HA -0.182 4.503 4.340 0.574 0.000 0.210 155 L C 2.097 178.974 176.870 0.012 0.000 1.081 155 L CA 0.933 55.776 54.840 0.003 0.000 0.752 155 L CB -0.261 41.794 42.059 -0.007 0.000 0.896 155 L HN 0.074 nan 8.230 nan 0.000 0.433 156 E N 0.030 120.247 120.200 0.029 0.000 2.489 156 E HA 0.036 4.731 4.350 0.574 0.000 0.193 156 E C 1.321 177.979 176.600 0.096 0.000 1.057 156 E CA 0.718 57.156 56.400 0.062 0.000 0.866 156 E CB 0.341 30.100 29.700 0.098 0.000 0.916 156 E HN 0.501 nan 8.360 nan 0.000 0.500 157 G N 1.663 110.501 108.800 0.064 0.000 2.176 157 G HA2 -0.281 4.024 3.960 0.574 0.000 0.252 157 G HA3 -0.281 4.024 3.960 0.574 0.000 0.252 157 G C 0.088 175.063 174.900 0.126 0.000 1.024 157 G CA 0.207 45.344 45.100 0.062 0.000 0.755 157 G HN 0.185 nan 8.290 nan 0.000 0.507 158 L N 1.271 122.566 121.223 0.120 0.000 2.322 158 L HA 0.552 5.236 4.340 0.574 0.000 0.279 158 L C -1.304 175.614 176.870 0.080 0.000 1.036 158 L CA -2.369 52.542 54.840 0.117 0.000 0.807 158 L CB 1.689 43.800 42.059 0.087 0.000 1.226 158 L HN -0.011 nan 8.230 nan 0.000 0.433 159 P HA 0.171 nan 4.420 nan 0.000 0.274 159 P C -1.177 176.172 177.300 0.081 0.000 1.237 159 P CA -0.530 62.647 63.100 0.128 0.000 0.793 159 P CB 1.146 32.964 31.700 0.197 0.000 0.977 160 L N 3.079 124.342 121.223 0.067 0.000 2.282 160 L HA 0.469 5.154 4.340 0.574 0.000 0.288 160 L C -0.010 176.905 176.870 0.076 0.000 1.033 160 L CA -0.229 54.597 54.840 -0.024 0.000 0.807 160 L CB -0.161 41.892 42.059 -0.009 0.000 1.209 160 L HN 0.475 nan 8.230 nan 0.000 0.423 161 Y N 1.351 121.655 120.300 0.007 0.000 2.702 161 Y HA 0.755 5.652 4.550 0.579 0.000 0.336 161 Y C -1.661 174.240 175.900 0.003 0.000 1.203 161 Y CA -1.646 56.457 58.100 0.005 0.000 1.072 161 Y CB 1.079 39.541 38.460 0.005 0.000 1.327 161 Y HN 0.057 nan 8.280 nan 0.000 0.456 162 V N 3.304 123.374 119.914 0.260 0.000 2.488 162 V HA 0.770 5.234 4.120 0.574 0.000 0.293 162 V C -0.754 175.461 176.094 0.202 0.000 1.027 162 V CA -0.591 61.810 62.300 0.167 0.000 0.862 162 V CB 1.376 33.237 31.823 0.064 0.000 1.008 162 V HN 0.953 nan 8.190 nan 0.000 0.428 163 R N 3.878 124.515 120.500 0.229 0.000 2.710 163 R HA 0.713 5.398 4.340 0.574 0.000 0.270 163 R C -3.377 172.979 176.300 0.093 0.000 1.021 163 R CA -2.013 54.160 56.100 0.122 0.000 0.889 163 R CB 1.784 32.121 30.300 0.060 0.000 1.243 163 R HN 0.307 nan 8.270 nan 0.000 0.464 164 P HA 0.093 nan 4.420 nan 0.000 0.269 164 P C -0.264 177.058 177.300 0.037 0.000 1.209 164 P CA -0.264 62.860 63.100 0.039 0.000 0.776 164 P CB 0.638 32.352 31.700 0.023 0.000 0.876 165 L N 1.430 122.677 121.223 0.040 0.000 2.685 165 L HA 0.396 5.080 4.340 0.574 0.000 0.235 165 L C 0.495 177.382 176.870 0.027 0.000 1.070 165 L CA 0.216 55.076 54.840 0.035 0.000 0.888 165 L CB 0.414 42.498 42.059 0.042 0.000 1.203 165 L HN 0.268 nan 8.230 nan 0.000 0.499 166 L N -0.865 120.376 121.223 0.030 0.000 2.556 166 L HA 0.642 5.327 4.340 0.574 0.000 0.257 166 L C -0.023 176.868 176.870 0.034 0.000 0.955 166 L CA -0.152 54.704 54.840 0.027 0.000 0.850 166 L CB 1.758 43.833 42.059 0.027 0.000 1.398 166 L HN 0.163 nan 8.230 nan 0.000 0.412 167 G N 2.805 111.622 108.800 0.028 0.000 2.682 167 G HA2 -0.242 4.063 3.960 0.574 0.000 0.256 167 G HA3 -0.242 4.063 3.960 0.574 0.000 0.256 167 G C -0.532 174.390 174.900 0.037 0.000 1.333 167 G CA 0.177 45.297 45.100 0.034 0.000 0.904 167 G HN 0.803 nan 8.290 nan 0.000 0.569 168 E N -0.538 119.689 120.200 0.045 0.000 2.081 168 E HA 0.427 5.121 4.350 0.574 0.000 0.281 168 E C -0.041 176.579 176.600 0.033 0.000 0.986 168 E CA -0.632 55.786 56.400 0.031 0.000 0.796 168 E CB 1.636 31.350 29.700 0.024 0.000 1.085 168 E HN 0.413 nan 8.360 nan 0.000 0.398 169 V N 6.474 126.392 119.914 0.006 0.000 2.432 169 V HA 0.169 4.633 4.120 0.574 0.000 0.271 169 V C -1.285 174.744 176.094 -0.107 0.000 1.046 169 V CA -1.268 61.010 62.300 -0.037 0.000 0.945 169 V CB 0.367 32.184 31.823 -0.011 0.000 0.992 169 V HN 0.642 nan 8.190 nan 0.000 0.471 170 P HA 0.331 nan 4.420 nan 0.000 0.276 170 P C 0.324 177.525 177.300 -0.166 0.000 1.261 170 P CA -0.451 62.518 63.100 -0.217 0.000 0.800 170 P CB 1.609 33.097 31.700 -0.352 0.000 1.066 171 E N -0.112 120.016 120.200 -0.119 0.000 2.170 171 E HA 0.025 4.720 4.350 0.574 0.000 0.191 171 E C 0.597 177.134 176.600 -0.104 0.000 0.981 171 E CA 0.702 57.048 56.400 -0.090 0.000 0.830 171 E CB 0.264 29.927 29.700 -0.062 0.000 0.775 171 E HN 0.366 nan 8.360 nan 0.000 0.470 172 R N 0.059 120.489 120.500 -0.118 0.000 2.740 172 R HA 0.576 5.261 4.340 0.574 0.000 0.273 172 R C -1.593 174.630 176.300 -0.130 0.000 0.998 172 R CA -0.549 55.483 56.100 -0.114 0.000 0.900 172 R CB 2.978 33.231 30.300 -0.077 0.000 1.223 172 R HN -0.093 nan 8.270 nan 0.000 0.466 173 V N 1.525 121.369 119.914 -0.118 0.000 3.048 173 V HA 0.297 4.762 4.120 0.574 0.000 0.303 173 V C -1.426 174.610 176.094 -0.096 0.000 1.214 173 V CA -0.623 61.626 62.300 -0.086 0.000 0.984 173 V CB 2.601 34.401 31.823 -0.038 0.000 1.054 173 V HN 0.711 nan 8.190 nan 0.000 0.430 174 Q N 2.742 122.492 119.800 -0.084 0.000 2.235 174 Q HA 0.692 5.377 4.340 0.574 0.000 0.250 174 Q C -1.239 174.644 176.000 -0.195 0.000 0.909 174 Q CA -0.523 55.197 55.803 -0.139 0.000 0.910 174 Q CB 2.209 30.894 28.738 -0.088 0.000 1.223 174 Q HN 0.612 nan 8.270 nan 0.000 0.432 175 V N 2.355 122.024 119.914 -0.407 0.000 2.540 175 V HA 0.207 4.672 4.120 0.574 0.000 0.302 175 V C -0.600 175.263 176.094 -0.384 0.000 1.035 175 V CA -0.831 61.202 62.300 -0.446 0.000 0.873 175 V CB 1.849 33.217 31.823 -0.759 0.000 0.992 175 V HN 0.672 nan 8.190 nan 0.000 0.428 176 Q N 3.137 122.850 119.800 -0.145 0.000 2.256 176 Q HA 0.452 5.137 4.340 0.574 0.000 0.254 176 Q C -0.518 175.499 176.000 0.028 0.000 0.916 176 Q CA 0.121 55.899 55.803 -0.042 0.000 0.932 176 Q CB 1.190 29.934 28.738 0.009 0.000 1.207 176 Q HN 0.807 nan 8.270 nan 0.000 0.426 177 E N 3.646 123.909 120.200 0.104 0.000 2.373 177 E HA 0.472 5.167 4.350 0.574 0.000 0.251 177 E C -0.035 176.705 176.600 0.234 0.000 0.923 177 E CA 0.095 56.613 56.400 0.197 0.000 0.798 177 E CB 0.053 29.970 29.700 0.362 0.000 1.303 177 E HN 0.900 nan 8.360 nan 0.000 0.412 178 G N 4.449 113.355 108.800 0.177 0.000 2.591 178 G HA2 -0.390 3.915 3.960 0.574 0.000 0.298 178 G HA3 -0.390 3.915 3.960 0.574 0.000 0.298 178 G C 0.532 175.504 174.900 0.118 0.000 1.195 178 G CA 0.335 45.538 45.100 0.172 0.000 0.989 178 G HN 0.622 nan 8.290 nan 0.000 0.551 179 R N 0.331 120.897 120.500 0.109 0.000 2.356 179 R HA 0.425 5.109 4.340 0.574 0.000 0.234 179 R C 0.673 176.968 176.300 -0.009 0.000 0.929 179 R CA 0.714 56.842 56.100 0.047 0.000 1.084 179 R CB 0.239 30.570 30.300 0.053 0.000 1.105 179 R HN 0.890 nan 8.270 nan 0.000 0.515 180 V N -2.659 117.227 119.914 -0.047 0.000 3.102 180 V HA 0.617 5.082 4.120 0.574 0.000 0.312 180 V C -0.793 175.296 176.094 -0.008 0.000 1.135 180 V CA -1.372 60.876 62.300 -0.087 0.000 1.022 180 V CB 2.486 34.145 31.823 -0.275 0.000 1.056 180 V HN -0.002 nan 8.190 nan 0.000 0.436 181 R N 1.357 121.861 120.500 0.006 0.000 2.807 181 R HA 0.780 5.465 4.340 0.574 0.000 0.276 181 R C -1.683 174.664 176.300 0.078 0.000 0.979 181 R CA -0.566 55.532 56.100 -0.004 0.000 0.928 181 R CB 2.252 32.530 30.300 -0.037 0.000 1.191 181 R HN 0.960 nan 8.270 nan 0.000 0.471 182 Y N -1.087 119.204 120.300 -0.015 0.000 2.588 182 Y HA 0.604 5.501 4.550 0.578 0.000 0.343 182 Y C -1.411 174.475 175.900 -0.022 0.000 1.065 182 Y CA -1.445 56.645 58.100 -0.016 0.000 1.038 182 Y CB 1.238 39.695 38.460 -0.004 0.000 1.297 182 Y HN 0.311 nan 8.280 nan 0.000 0.467 183 L N 3.212 124.522 121.223 0.147 0.000 2.275 183 L HA 0.619 5.303 4.340 0.574 0.000 0.288 183 L C -0.748 176.158 176.870 0.061 0.000 1.046 183 L CA -1.113 53.746 54.840 0.032 0.000 0.805 183 L CB 1.570 43.638 42.059 0.015 0.000 1.193 183 L HN 0.569 nan 8.230 nan 0.000 0.426 184 V N 2.366 122.245 119.914 -0.058 0.000 2.427 184 V HA 0.266 4.731 4.120 0.574 0.000 0.286 184 V C -0.341 175.659 176.094 -0.157 0.000 1.034 184 V CA -0.544 61.667 62.300 -0.148 0.000 0.893 184 V CB 1.822 33.432 31.823 -0.355 0.000 0.982 184 V HN 0.612 nan 8.190 nan 0.000 0.452 185 D N 4.017 124.329 120.400 -0.146 0.000 2.349 185 D HA 0.349 5.333 4.640 0.574 0.000 0.232 185 D C 0.531 176.755 176.300 -0.127 0.000 1.071 185 D CA -0.260 53.674 54.000 -0.110 0.000 0.832 185 D CB 1.834 42.594 40.800 -0.066 0.000 1.086 185 D HN 0.421 nan 8.370 nan 0.000 0.504 186 L N 2.854 124.009 121.223 -0.114 0.000 2.592 186 L HA 0.189 4.874 4.340 0.574 0.000 0.227 186 L C 1.225 178.066 176.870 -0.049 0.000 1.127 186 L CA 0.030 54.820 54.840 -0.084 0.000 0.884 186 L CB 0.047 42.058 42.059 -0.079 0.000 1.065 186 L HN 0.064 nan 8.230 nan 0.000 0.457 187 R N 0.224 120.697 120.500 -0.046 0.000 2.590 187 R HA 0.160 4.845 4.340 0.574 0.000 0.274 187 R C 1.425 177.716 176.300 -0.015 0.000 1.061 187 R CA 0.284 56.368 56.100 -0.026 0.000 1.081 187 R CB 0.859 31.144 30.300 -0.025 0.000 0.984 187 R HN 0.061 nan 8.270 nan 0.000 0.448 188 A N 2.907 125.725 122.820 -0.003 0.000 1.940 188 A HA -0.132 4.533 4.320 0.574 0.000 0.219 188 A C 1.813 179.400 177.584 0.005 0.000 1.176 188 A CA 1.903 53.942 52.037 0.004 0.000 0.631 188 A CB -0.521 18.488 19.000 0.015 0.000 0.814 188 A HN 0.871 nan 8.150 nan 0.000 0.446 189 G N -1.572 107.231 108.800 0.004 0.000 3.262 189 G HA2 0.371 4.675 3.960 0.574 0.000 0.228 189 G HA3 0.371 4.675 3.960 0.574 0.000 0.228 189 G C 0.293 175.198 174.900 0.007 0.000 1.197 189 G CA -0.155 44.949 45.100 0.008 0.000 0.819 189 G HN 0.408 nan 8.290 nan 0.000 0.531 190 Q N 0.150 119.951 119.800 0.001 0.000 2.433 190 Q HA 0.353 5.038 4.340 0.574 0.000 0.279 190 Q C -0.623 175.379 176.000 0.004 0.000 1.105 190 Q CA -0.872 54.931 55.803 0.001 0.000 0.815 190 Q CB 1.823 30.553 28.738 -0.013 0.000 1.403 190 Q HN -0.069 nan 8.270 nan 0.000 0.435 191 K N 1.474 121.887 120.400 0.021 0.000 2.379 191 K HA 0.129 4.794 4.320 0.574 0.000 0.284 191 K C 0.874 177.460 176.600 -0.022 0.000 1.044 191 K CA 0.201 56.513 56.287 0.042 0.000 0.974 191 K CB 0.506 33.072 32.500 0.110 0.000 0.962 191 K HN 0.602 nan 8.250 nan 0.000 0.474 192 T N 1.197 115.702 114.554 -0.082 0.000 2.746 192 T HA -0.119 4.575 4.350 0.574 0.000 0.267 192 T C 1.123 175.700 174.700 -0.204 0.000 1.039 192 T CA 1.603 63.592 62.100 -0.186 0.000 1.142 192 T CB -0.252 68.472 68.868 -0.239 0.000 0.866 192 T HN 0.904 nan 8.240 nan 0.000 0.444 193 G N 0.516 109.178 108.800 -0.231 0.000 2.176 193 G HA2 -0.132 4.172 3.960 0.574 0.000 0.252 193 G HA3 -0.132 4.172 3.960 0.574 0.000 0.252 193 G C 0.709 175.479 174.900 -0.216 0.000 1.024 193 G CA 0.516 45.544 45.100 -0.119 0.000 0.755 193 G HN 0.772 nan 8.290 nan 0.000 0.507 194 A N -0.823 121.724 122.820 -0.455 0.000 1.944 194 A HA 0.575 5.240 4.320 0.574 0.000 0.207 194 A C 1.223 178.698 177.584 -0.181 0.000 1.265 194 A CA 1.243 53.161 52.037 -0.199 0.000 0.712 194 A CB -0.044 18.992 19.000 0.059 0.000 0.915 194 A HN 1.478 nan 8.150 nan 0.000 0.470 195 Y N -0.190 120.119 120.300 0.016 0.000 3.001 195 Y HA -0.214 4.654 4.550 0.529 0.000 0.199 195 Y C 0.966 176.843 175.900 -0.038 0.000 1.320 195 Y CA 0.258 58.352 58.100 -0.009 0.000 0.974 195 Y CB -2.254 36.175 38.460 -0.050 0.000 1.291 195 Y HN 0.319 nan 8.280 nan 0.000 0.465 196 L N 0.201 121.487 121.223 0.105 0.000 2.187 196 L HA -0.229 4.455 4.340 0.574 0.000 0.213 196 L C 2.172 178.981 176.870 -0.101 0.000 1.100 196 L CA 1.713 56.600 54.840 0.078 0.000 0.765 196 L CB -0.369 41.809 42.059 0.198 0.000 0.904 196 L HN 0.542 nan 8.230 nan 0.000 0.437 197 D N -1.110 119.144 120.400 -0.243 0.000 2.309 197 D HA -0.206 4.779 4.640 0.574 0.000 0.212 197 D C 1.755 177.857 176.300 -0.330 0.000 0.968 197 D CA 0.857 54.485 54.000 -0.619 0.000 0.882 197 D CB -0.219 40.334 40.800 -0.412 0.000 0.918 197 D HN 0.298 nan 8.370 nan 0.000 0.503 198 Q N -0.320 119.362 119.800 -0.196 0.000 2.282 198 Q HA 0.137 4.822 4.340 0.574 0.000 0.206 198 Q C 1.752 177.565 176.000 -0.312 0.000 0.878 198 Q CA -0.217 55.446 55.803 -0.233 0.000 0.944 198 Q CB 0.573 29.217 28.738 -0.157 0.000 1.100 198 Q HN 0.434 nan 8.270 nan 0.000 0.509 199 R N 1.635 121.999 120.500 -0.227 0.000 2.115 199 R HA -0.212 4.473 4.340 0.574 0.000 0.239 199 R C 1.325 177.502 176.300 -0.206 0.000 1.133 199 R CA 2.017 58.002 56.100 -0.191 0.000 0.935 199 R CB 0.128 30.361 30.300 -0.112 0.000 0.853 199 R HN 0.233 nan 8.270 nan 0.000 0.433 200 E N -0.449 119.661 120.200 -0.150 0.000 2.208 200 E HA -0.109 4.585 4.350 0.574 0.000 0.193 200 E C 1.764 178.276 176.600 -0.146 0.000 0.988 200 E CA 0.802 57.143 56.400 -0.098 0.000 0.828 200 E CB 0.014 29.702 29.700 -0.019 0.000 0.763 200 E HN 0.439 nan 8.360 nan 0.000 0.478 201 N N 0.754 119.272 118.700 -0.304 0.000 2.270 201 N HA -0.073 5.012 4.740 0.574 0.000 0.181 201 N C 1.602 176.976 175.510 -0.226 0.000 1.016 201 N CA 0.733 53.499 53.050 -0.473 0.000 0.870 201 N CB -0.069 37.699 38.487 -1.199 0.000 0.979 201 N HN 0.144 nan 8.380 nan 0.000 0.431 202 R N 0.609 120.844 120.500 -0.442 0.000 2.075 202 R HA 0.072 4.757 4.340 0.574 0.000 0.232 202 R C 2.233 178.203 176.300 -0.549 0.000 1.126 202 R CA 0.643 56.369 56.100 -0.623 0.000 0.963 202 R CB -0.376 29.364 30.300 -0.934 0.000 0.858 202 R HN 0.187 nan 8.270 nan 0.000 0.435 203 L N -0.208 120.735 121.223 -0.466 0.000 2.083 203 L HA -0.148 4.537 4.340 0.574 0.000 0.209 203 L C 1.481 178.331 176.870 -0.034 0.000 1.083 203 L CA 0.639 55.312 54.840 -0.279 0.000 0.752 203 L CB -0.483 41.511 42.059 -0.108 0.000 0.899 203 L HN 0.142 nan 8.230 nan 0.000 0.433 207 R N 0.676 121.061 120.500 -0.191 0.000 2.240 207 R HA 0.166 4.851 4.340 0.574 0.000 0.203 207 R C 0.353 176.401 176.300 -0.421 0.000 1.011 207 R CA 0.213 56.084 56.100 -0.382 0.000 1.007 207 R CB -0.140 29.772 30.300 -0.647 0.000 0.911 207 R HN -0.194 nan 8.270 nan 0.000 0.468 208 F N 1.826 121.806 119.950 0.049 0.000 2.382 208 F HA 0.409 5.279 4.527 0.571 0.000 0.331 208 F C 0.813 176.604 175.800 -0.014 0.000 1.121 208 F CA -0.485 57.582 58.000 0.112 0.000 1.183 208 F CB 0.750 39.931 39.000 0.301 0.000 1.207 208 F HN -0.191 nan 8.300 nan 0.000 0.555 209 R N 0.896 121.354 120.500 -0.070 0.000 2.771 209 R HA 0.834 5.519 4.340 0.574 0.000 0.274 209 R C -0.255 175.545 176.300 -0.834 0.000 0.987 209 R CA -1.071 54.687 56.100 -0.571 0.000 0.908 209 R CB 1.752 31.896 30.300 -0.261 0.000 1.213 209 R HN 0.881 nan 8.270 nan 0.000 0.468 210 G N -0.011 108.096 108.800 -1.155 0.000 2.321 210 G HA2 0.033 4.338 3.960 0.574 0.000 0.296 210 G HA3 0.033 4.338 3.960 0.574 0.000 0.296 210 G C -0.232 174.563 174.900 -0.175 0.000 1.287 210 G CA -0.303 44.501 45.100 -0.494 0.000 0.846 210 G HN 0.500 nan 8.290 nan 0.000 0.508 211 E N -0.509 119.774 120.200 0.138 0.000 2.022 211 E HA 0.177 4.872 4.350 0.574 0.000 0.190 211 E C 0.559 177.353 176.600 0.323 0.000 0.973 211 E CA 0.404 56.904 56.400 0.166 0.000 0.816 211 E CB 0.260 30.015 29.700 0.091 0.000 0.781 211 E HN 0.403 nan 8.360 nan 0.000 0.456 212 R N -0.125 120.579 120.500 0.341 0.000 2.562 212 R HA 0.663 5.348 4.340 0.574 0.000 0.298 212 R C -1.213 175.279 176.300 0.320 0.000 0.961 212 R CA -0.558 55.731 56.100 0.315 0.000 0.881 212 R CB 2.148 32.544 30.300 0.159 0.000 1.159 212 R HN 0.126 nan 8.270 nan 0.000 0.450 213 A N 2.558 125.437 122.820 0.099 0.000 2.401 213 A HA 0.663 5.328 4.320 0.574 0.000 0.310 213 A C -1.582 175.921 177.584 -0.135 0.000 1.075 213 A CA -0.673 51.225 52.037 -0.232 0.000 0.746 213 A CB 1.487 20.005 19.000 -0.803 0.000 1.277 213 A HN 0.517 nan 8.150 nan 0.000 0.425 214 L N 1.456 122.488 121.223 -0.319 0.000 2.349 214 L HA 0.631 5.316 4.340 0.574 0.000 0.278 214 L C -1.202 175.484 176.870 -0.308 0.000 0.996 214 L CA -0.153 54.426 54.840 -0.435 0.000 0.825 214 L CB 1.740 43.241 42.059 -0.930 0.000 1.243 214 L HN 0.664 nan 8.230 nan 0.000 0.412 215 D N 4.221 124.495 120.400 -0.210 0.000 2.472 215 D HA 0.353 5.338 4.640 0.574 0.000 0.234 215 D C -0.941 175.271 176.300 -0.146 0.000 1.088 215 D CA -0.161 53.755 54.000 -0.139 0.000 0.882 215 D CB 1.008 41.790 40.800 -0.030 0.000 1.037 215 D HN 0.263 nan 8.370 nan 0.000 0.520 216 V N 4.459 124.265 119.914 -0.180 0.000 2.607 216 V HA 0.316 4.781 4.120 0.574 0.000 0.289 216 V C 0.600 176.652 176.094 -0.069 0.000 1.053 216 V CA -0.546 61.597 62.300 -0.262 0.000 0.996 216 V CB 0.213 31.826 31.823 -0.350 0.000 0.995 216 V HN 0.673 nan 8.190 nan 0.000 0.476 217 F N 1.831 121.741 119.950 -0.067 0.000 3.071 217 F HA -0.255 4.621 4.527 0.582 0.000 0.295 217 F C 1.890 177.708 175.800 0.029 0.000 0.919 217 F CA 0.788 58.782 58.000 -0.010 0.000 1.050 217 F CB -1.768 37.199 39.000 -0.054 0.000 1.040 217 F HN 0.644 nan 8.300 nan 0.000 0.692 218 S N -0.872 114.897 115.700 0.115 0.000 2.387 218 S HA -0.228 4.587 4.470 0.574 0.000 0.230 218 S C 1.316 176.004 174.600 0.148 0.000 1.035 218 S CA 1.915 60.181 58.200 0.110 0.000 1.014 218 S CB -0.151 63.068 63.200 0.032 0.000 0.836 218 S HN 0.564 nan 8.310 nan 0.000 0.466 219 Y N -0.451 119.840 120.300 -0.015 0.000 2.864 219 Y HA -0.476 4.429 4.550 0.590 0.000 0.468 219 Y C 1.749 177.639 175.900 -0.018 0.000 1.175 219 Y CA 1.008 59.070 58.100 -0.062 0.000 2.601 219 Y CB -1.699 36.610 38.460 -0.252 0.000 1.207 219 Y HN 0.217 nan 8.280 nan 0.000 0.627 220 A N 0.823 123.682 122.820 0.065 0.000 2.239 220 A HA 0.364 5.029 4.320 0.574 0.000 0.209 220 A C 1.794 179.398 177.584 0.034 0.000 1.171 220 A CA 1.771 53.842 52.037 0.057 0.000 0.768 220 A CB -1.286 17.824 19.000 0.182 0.000 0.790 220 A HN 2.096 nan 8.150 nan 0.000 0.478 221 G N -2.467 106.358 108.800 0.041 0.000 2.131 221 G HA2 -0.125 4.179 3.960 0.574 0.000 0.223 221 G HA3 -0.125 4.179 3.960 0.574 0.000 0.223 221 G C 1.238 176.169 174.900 0.051 0.000 0.990 221 G CA 0.629 45.759 45.100 0.050 0.000 0.671 221 G HN 1.216 nan 8.290 nan 0.000 0.521 222 G N 0.278 109.083 108.800 0.010 0.000 2.491 222 G HA2 -0.079 4.226 3.960 0.574 0.000 0.218 222 G HA3 -0.079 4.226 3.960 0.574 0.000 0.218 222 G C 1.470 176.379 174.900 0.015 0.000 1.180 222 G CA 1.679 46.738 45.100 -0.069 0.000 0.774 222 G HN 0.477 nan 8.290 nan 0.000 0.562 223 F N 1.738 121.743 119.950 0.093 0.000 2.102 223 F HA 0.054 4.917 4.527 0.561 0.000 0.298 223 F C 3.096 178.966 175.800 0.115 0.000 1.105 223 F CA 1.027 59.098 58.000 0.118 0.000 1.239 223 F CB -0.551 38.490 39.000 0.070 0.000 0.991 223 F HN 0.247 nan 8.300 nan 0.000 0.474 224 A N 0.313 123.277 122.820 0.240 0.000 1.917 224 A HA -0.187 4.477 4.320 0.574 0.000 0.219 224 A C 2.263 179.914 177.584 0.112 0.000 1.182 224 A CA 1.691 53.808 52.037 0.133 0.000 0.633 224 A CB -1.198 17.849 19.000 0.079 0.000 0.819 224 A HN 0.405 nan 8.150 nan 0.000 0.448 225 L N -1.428 119.840 121.223 0.075 0.000 2.042 225 L HA -0.228 4.456 4.340 0.574 0.000 0.210 225 L C 2.633 179.484 176.870 -0.032 0.000 1.076 225 L CA 1.533 56.367 54.840 -0.009 0.000 0.749 225 L CB -0.810 41.195 42.059 -0.090 0.000 0.893 225 L HN 0.503 nan 8.230 nan 0.000 0.432 226 H N -0.391 118.730 119.070 0.086 0.000 2.462 226 H HA -0.020 4.881 4.556 0.575 0.000 0.292 226 H C 2.318 177.745 175.328 0.166 0.000 1.049 226 H CA 1.126 57.239 56.048 0.109 0.000 1.334 226 H CB 0.198 30.016 29.762 0.093 0.000 1.404 226 H HN 0.348 nan 8.280 nan 0.000 0.544 227 L N 0.104 121.499 121.223 0.287 0.000 2.313 227 L HA 0.015 4.700 4.340 0.574 0.000 0.214 227 L C 2.766 179.824 176.870 0.312 0.000 1.119 227 L CA 0.483 55.498 54.840 0.292 0.000 0.809 227 L CB -0.242 41.877 42.059 0.099 0.000 0.933 227 L HN 0.156 nan 8.230 nan 0.000 0.449 228 A N 0.448 123.387 122.820 0.198 0.000 1.972 228 A HA -0.151 4.513 4.320 0.574 0.000 0.219 228 A C 2.190 179.874 177.584 0.166 0.000 1.169 228 A CA 1.335 53.472 52.037 0.168 0.000 0.635 228 A CB -0.561 18.498 19.000 0.099 0.000 0.810 228 A HN 0.408 nan 8.150 nan 0.000 0.446 229 L N -1.437 119.879 121.223 0.155 0.000 2.217 229 L HA -0.014 4.670 4.340 0.574 0.000 0.211 229 L C 2.453 179.392 176.870 0.114 0.000 1.107 229 L CA 1.001 55.910 54.840 0.114 0.000 0.783 229 L CB -0.445 41.671 42.059 0.095 0.000 0.919 229 L HN 0.468 nan 8.230 nan 0.000 0.442 230 G N -1.278 107.634 108.800 0.185 0.000 2.921 230 G HA2 0.155 4.460 3.960 0.574 0.000 0.213 230 G HA3 0.155 4.460 3.960 0.574 0.000 0.213 230 G C 0.151 174.980 174.900 -0.119 0.000 1.143 230 G CA -0.159 44.977 45.100 0.059 0.000 0.764 230 G HN 0.029 nan 8.290 nan 0.000 0.542 231 F N -0.750 119.252 119.950 0.088 0.000 2.522 231 F HA 0.557 5.430 4.527 0.576 0.000 0.324 231 F C 1.288 177.128 175.800 0.066 0.000 1.077 231 F CA -1.283 56.768 58.000 0.084 0.000 0.944 231 F CB 2.062 41.123 39.000 0.103 0.000 1.175 231 F HN -0.155 nan 8.300 nan 0.000 0.468 232 R N 0.745 121.363 120.500 0.195 0.000 2.073 232 R HA -0.058 4.627 4.340 0.574 0.000 0.234 232 R C 0.053 176.439 176.300 0.144 0.000 1.134 232 R CA 1.524 57.700 56.100 0.127 0.000 0.952 232 R CB 0.113 30.465 30.300 0.087 0.000 0.850 232 R HN 0.769 nan 8.270 nan 0.000 0.433 233 E N -0.200 120.111 120.200 0.185 0.000 2.272 233 E HA 0.321 5.016 4.350 0.574 0.000 0.269 233 E C -1.802 174.896 176.600 0.163 0.000 0.877 233 E CA -0.784 55.705 56.400 0.148 0.000 0.755 233 E CB 2.291 32.059 29.700 0.113 0.000 1.192 233 E HN -0.033 nan 8.360 nan 0.000 0.422 234 V N 4.016 123.999 119.914 0.114 0.000 2.531 234 V HA 0.342 4.807 4.120 0.574 0.000 0.301 234 V C -0.595 175.528 176.094 0.050 0.000 1.034 234 V CA -0.820 61.519 62.300 0.066 0.000 0.865 234 V CB 1.804 33.658 31.823 0.053 0.000 0.995 234 V HN 0.534 nan 8.190 nan 0.000 0.424 235 V N 4.102 124.034 119.914 0.029 0.000 2.347 235 V HA 0.726 5.191 4.120 0.574 0.000 0.280 235 V C 0.456 176.522 176.094 -0.047 0.000 1.021 235 V CA -0.499 61.807 62.300 0.009 0.000 0.847 235 V CB 1.527 33.375 31.823 0.042 0.000 0.990 235 V HN 0.967 nan 8.190 nan 0.000 0.444 236 A N 5.414 128.215 122.820 -0.032 0.000 2.260 236 A HA 0.803 5.467 4.320 0.574 0.000 0.314 236 A C -0.551 176.994 177.584 -0.066 0.000 1.257 236 A CA -0.424 51.587 52.037 -0.042 0.000 0.871 236 A CB 0.946 19.940 19.000 -0.011 0.000 1.166 236 A HN 0.662 nan 8.150 nan 0.000 0.522 237 V N 2.696 122.547 119.914 -0.105 0.000 2.495 237 V HA 0.637 5.101 4.120 0.574 0.000 0.298 237 V C -0.606 175.405 176.094 -0.139 0.000 1.031 237 V CA -0.360 61.859 62.300 -0.135 0.000 0.871 237 V CB 1.705 33.405 31.823 -0.205 0.000 0.988 237 V HN 1.053 nan 8.190 nan 0.000 0.432 238 D N 1.157 121.494 120.400 -0.105 0.000 2.706 238 D HA 0.334 5.319 4.640 0.574 0.000 0.225 238 D C 0.599 176.874 176.300 -0.041 0.000 1.241 238 D CA 0.027 53.990 54.000 -0.062 0.000 0.784 238 D CB 2.147 42.924 40.800 -0.038 0.000 1.521 238 D HN 0.501 nan 8.370 nan 0.000 0.461 239 S N 0.380 116.087 115.700 0.012 0.000 2.527 239 S HA 0.088 4.903 4.470 0.574 0.000 0.222 239 S C 0.841 175.453 174.600 0.021 0.000 0.985 239 S CA -0.236 57.979 58.200 0.026 0.000 0.921 239 S CB 0.182 63.428 63.200 0.076 0.000 0.772 239 S HN 0.238 nan 8.310 nan 0.000 0.529 240 S N 0.892 116.590 115.700 -0.004 0.000 2.422 240 S HA 0.675 5.489 4.470 0.574 0.000 0.298 240 S C 1.139 175.692 174.600 -0.078 0.000 1.118 240 S CA -0.236 57.939 58.200 -0.041 0.000 1.083 240 S CB 0.863 64.003 63.200 -0.099 0.000 0.971 240 S HN 0.465 nan 8.310 nan 0.000 0.478 241 A N 4.362 127.155 122.820 -0.044 0.000 1.933 241 A HA -0.073 4.592 4.320 0.574 0.000 0.218 241 A C 1.947 179.496 177.584 -0.058 0.000 1.175 241 A CA 1.941 53.952 52.037 -0.043 0.000 0.628 241 A CB -0.802 18.185 19.000 -0.022 0.000 0.814 241 A HN 0.849 nan 8.150 nan 0.000 0.444 242 E N 0.368 120.531 120.200 -0.062 0.000 2.051 242 E HA -0.083 4.611 4.350 0.574 0.000 0.192 242 E C 2.047 178.582 176.600 -0.108 0.000 0.991 242 E CA 1.761 58.123 56.400 -0.064 0.000 0.799 242 E CB -0.539 29.134 29.700 -0.044 0.000 0.748 242 E HN 0.452 nan 8.360 nan 0.000 0.449 243 A N 0.719 123.415 122.820 -0.206 0.000 1.883 243 A HA -0.166 4.499 4.320 0.574 0.000 0.217 243 A C 2.357 179.836 177.584 -0.175 0.000 1.186 243 A CA 1.680 53.529 52.037 -0.313 0.000 0.624 243 A CB -0.913 17.666 19.000 -0.703 0.000 0.822 243 A HN 0.369 nan 8.150 nan 0.000 0.444 244 L N -1.135 120.007 121.223 -0.136 0.000 2.191 244 L HA -0.186 4.499 4.340 0.574 0.000 0.212 244 L C 2.809 179.648 176.870 -0.050 0.000 1.103 244 L CA 1.110 55.903 54.840 -0.079 0.000 0.769 244 L CB -0.512 41.509 42.059 -0.063 0.000 0.908 244 L HN 0.403 nan 8.230 nan 0.000 0.438 245 R N -0.214 120.256 120.500 -0.050 0.000 2.073 245 R HA -0.147 4.537 4.340 0.574 0.000 0.229 245 R C 2.387 178.674 176.300 -0.021 0.000 1.120 245 R CA 0.953 57.035 56.100 -0.030 0.000 0.967 245 R CB -0.277 30.007 30.300 -0.027 0.000 0.862 245 R HN 0.127 nan 8.270 nan 0.000 0.436 246 R N 1.387 121.870 120.500 -0.027 0.000 2.096 246 R HA -0.054 4.631 4.340 0.574 0.000 0.235 246 R C 2.009 178.311 176.300 0.004 0.000 1.127 246 R CA 1.748 57.845 56.100 -0.006 0.000 0.968 246 R CB -0.645 29.656 30.300 0.001 0.000 0.861 246 R HN 0.224 nan 8.270 nan 0.000 0.440 247 A N 0.626 123.440 122.820 -0.010 0.000 1.883 247 A HA -0.186 4.479 4.320 0.574 0.000 0.217 247 A C 2.028 179.616 177.584 0.006 0.000 1.186 247 A CA 1.809 53.846 52.037 0.001 0.000 0.624 247 A CB -0.567 18.426 19.000 -0.012 0.000 0.822 247 A HN 0.540 nan 8.150 nan 0.000 0.444 248 E N -0.857 119.343 120.200 -0.001 0.000 2.106 248 E HA -0.200 4.494 4.350 0.574 0.000 0.192 248 E C 2.068 178.672 176.600 0.007 0.000 0.984 248 E CA 1.113 57.515 56.400 0.003 0.000 0.806 248 E CB -0.121 29.578 29.700 -0.002 0.000 0.750 248 E HN 0.789 nan 8.360 nan 0.000 0.458 249 E N 0.677 120.881 120.200 0.007 0.000 2.077 249 E HA -0.182 4.512 4.350 0.574 0.000 0.193 249 E C 1.832 178.443 176.600 0.018 0.000 0.989 249 E CA 0.817 57.223 56.400 0.010 0.000 0.800 249 E CB 0.165 29.870 29.700 0.008 0.000 0.746 249 E HN 0.137 nan 8.360 nan 0.000 0.452 250 N N 0.430 119.147 118.700 0.028 0.000 2.142 250 N HA -0.133 4.952 4.740 0.574 0.000 0.186 250 N C 1.665 177.192 175.510 0.029 0.000 1.023 250 N CA 1.229 54.305 53.050 0.043 0.000 0.852 250 N CB -0.412 38.114 38.487 0.065 0.000 0.998 250 N HN 0.188 nan 8.380 nan 0.000 0.424 251 A N 1.426 124.259 122.820 0.022 0.000 1.908 251 A HA -0.170 4.495 4.320 0.574 0.000 0.218 251 A C 2.273 179.866 177.584 0.015 0.000 1.181 251 A CA 1.534 53.582 52.037 0.018 0.000 0.627 251 A CB -0.570 18.441 19.000 0.019 0.000 0.818 251 A HN 0.283 nan 8.150 nan 0.000 0.445 252 R N -0.769 119.739 120.500 0.014 0.000 2.081 252 R HA -0.135 4.549 4.340 0.574 0.000 0.235 252 R C 2.025 178.330 176.300 0.009 0.000 1.131 252 R CA 1.678 57.784 56.100 0.011 0.000 0.960 252 R CB -0.425 29.880 30.300 0.008 0.000 0.856 252 R HN 0.440 nan 8.270 nan 0.000 0.436 253 L N 1.350 122.579 121.223 0.010 0.000 2.131 253 L HA -0.120 4.565 4.340 0.574 0.000 0.210 253 L C 0.966 177.839 176.870 0.006 0.000 1.092 253 L CA 1.821 56.666 54.840 0.007 0.000 0.759 253 L CB -0.335 41.729 42.059 0.009 0.000 0.903 253 L HN 0.231 nan 8.230 nan 0.000 0.435 254 N N -0.093 118.612 118.700 0.008 0.000 2.280 254 N HA 0.106 5.190 4.740 0.574 0.000 0.192 254 N C 1.075 176.589 175.510 0.008 0.000 1.109 254 N CA 0.808 53.861 53.050 0.004 0.000 0.855 254 N CB 0.312 38.798 38.487 -0.001 0.000 0.974 254 N HN 0.472 nan 8.380 nan 0.000 0.482 255 G N 1.488 110.294 108.800 0.010 0.000 2.249 255 G HA2 -0.269 4.036 3.960 0.574 0.000 0.273 255 G HA3 -0.269 4.036 3.960 0.574 0.000 0.273 255 G C -0.147 174.762 174.900 0.016 0.000 1.036 255 G CA 0.006 45.113 45.100 0.012 0.000 0.824 255 G HN 0.276 nan 8.290 nan 0.000 0.504 256 L N 0.064 121.298 121.223 0.018 0.000 2.260 256 L HA 0.579 5.264 4.340 0.574 0.000 0.289 256 L C 1.500 178.386 176.870 0.026 0.000 1.057 256 L CA 0.123 54.978 54.840 0.025 0.000 0.811 256 L CB 1.410 43.485 42.059 0.027 0.000 1.184 256 L HN 0.153 nan 8.230 nan 0.000 0.429 257 G N 1.610 110.427 108.800 0.029 0.000 3.159 257 G HA2 -0.083 4.222 3.960 0.574 0.000 0.232 257 G HA3 -0.083 4.222 3.960 0.574 0.000 0.232 257 G C 0.794 175.715 174.900 0.034 0.000 1.116 257 G CA -0.205 44.912 45.100 0.027 0.000 0.767 257 G HN 0.704 nan 8.290 nan 0.000 0.547 258 N N 0.485 119.212 118.700 0.045 0.000 2.251 258 N HA 0.075 5.159 4.740 0.574 0.000 0.217 258 N C -0.418 175.129 175.510 0.061 0.000 1.124 258 N CA -0.155 52.929 53.050 0.057 0.000 0.843 258 N CB 0.736 39.266 38.487 0.072 0.000 1.024 258 N HN -0.025 nan 8.380 nan 0.000 0.501 259 V N 1.663 121.606 119.914 0.048 0.000 2.347 259 V HA 0.315 4.780 4.120 0.574 0.000 0.280 259 V C 0.169 176.282 176.094 0.032 0.000 1.021 259 V CA -0.912 61.414 62.300 0.043 0.000 0.847 259 V CB 1.245 33.091 31.823 0.038 0.000 0.990 259 V HN 0.300 nan 8.190 nan 0.000 0.444 260 R N 5.150 125.669 120.500 0.032 0.000 2.295 260 R HA 0.687 5.372 4.340 0.574 0.000 0.324 260 R C -0.749 175.557 176.300 0.011 0.000 0.968 260 R CA -0.460 55.654 56.100 0.023 0.000 0.837 260 R CB 1.803 32.122 30.300 0.031 0.000 1.133 260 R HN 0.580 nan 8.270 nan 0.000 0.450 261 V N 2.583 122.499 119.914 0.002 0.000 2.644 261 V HA 0.599 5.064 4.120 0.574 0.000 0.295 261 V C -0.721 175.364 176.094 -0.015 0.000 1.053 261 V CA -0.936 61.357 62.300 -0.011 0.000 0.987 261 V CB 1.301 33.115 31.823 -0.015 0.000 1.006 261 V HN 0.700 nan 8.190 nan 0.000 0.472 262 L N 2.864 124.070 121.223 -0.028 0.000 2.482 262 L HA 0.513 5.198 4.340 0.574 0.000 0.269 262 L C -0.362 176.483 176.870 -0.042 0.000 0.967 262 L CA -0.272 54.550 54.840 -0.030 0.000 0.851 262 L CB 1.660 43.700 42.059 -0.031 0.000 1.242 262 L HN 0.995 nan 8.230 nan 0.000 0.404 263 E N 4.342 124.523 120.200 -0.032 0.000 2.152 263 E HA 0.679 5.374 4.350 0.574 0.000 0.285 263 E C -1.058 175.523 176.600 -0.031 0.000 1.043 263 E CA -0.022 56.359 56.400 -0.033 0.000 0.839 263 E CB 0.778 30.465 29.700 -0.023 0.000 1.069 263 E HN 0.791 nan 8.360 nan 0.000 0.399 264 A N 4.547 127.343 122.820 -0.041 0.000 2.567 264 A HA 0.201 4.865 4.320 0.574 0.000 0.291 264 A C -1.239 176.318 177.584 -0.045 0.000 1.048 264 A CA -0.889 51.127 52.037 -0.036 0.000 0.661 264 A CB 1.040 20.014 19.000 -0.043 0.000 1.288 264 A HN 0.687 nan 8.150 nan 0.000 0.424 265 N N 0.932 119.623 118.700 -0.015 0.000 2.470 265 N HA 0.304 5.389 4.740 0.574 0.000 0.268 265 N C 1.231 176.710 175.510 -0.053 0.000 1.136 265 N CA 0.526 53.586 53.050 0.017 0.000 0.961 265 N CB 1.661 40.194 38.487 0.077 0.000 1.067 265 N HN 0.863 nan 8.380 nan 0.000 0.468 266 A N 5.003 127.711 122.820 -0.186 0.000 1.892 266 A HA -0.180 4.485 4.320 0.574 0.000 0.218 266 A C 1.705 179.115 177.584 -0.291 0.000 1.188 266 A CA 1.316 53.085 52.037 -0.447 0.000 0.631 266 A CB -0.778 17.545 19.000 -1.128 0.000 0.822 266 A HN 0.754 nan 8.150 nan 0.000 0.447 267 F N 0.131 120.047 119.950 -0.056 0.000 2.095 267 F HA -0.198 4.673 4.527 0.573 0.000 0.298 267 F C 2.249 178.028 175.800 -0.035 0.000 1.104 267 F CA 1.806 59.796 58.000 -0.016 0.000 1.232 267 F CB -0.612 38.390 39.000 0.004 0.000 0.987 267 F HN 0.325 nan 8.300 nan 0.000 0.475 268 D N 0.354 120.847 120.400 0.156 0.000 2.084 268 D HA -0.182 4.803 4.640 0.574 0.000 0.194 268 D C 2.153 178.465 176.300 0.021 0.000 0.990 268 D CA 1.030 55.072 54.000 0.071 0.000 0.826 268 D CB -0.391 40.440 40.800 0.051 0.000 0.971 268 D HN 0.127 nan 8.370 nan 0.000 0.453 269 L N 0.351 121.562 121.223 -0.020 0.000 2.012 269 L HA -0.088 4.597 4.340 0.574 0.000 0.210 269 L C 2.326 179.168 176.870 -0.047 0.000 1.073 269 L CA 1.527 56.340 54.840 -0.046 0.000 0.748 269 L CB -0.692 41.310 42.059 -0.094 0.000 0.891 269 L HN 0.181 nan 8.230 nan 0.000 0.431 270 L N -0.866 120.310 121.223 -0.078 0.000 2.083 270 L HA -0.223 4.461 4.340 0.574 0.000 0.209 270 L C 2.782 179.644 176.870 -0.014 0.000 1.083 270 L CA 1.548 56.345 54.840 -0.071 0.000 0.752 270 L CB -0.564 41.429 42.059 -0.109 0.000 0.899 270 L HN 0.342 nan 8.230 nan 0.000 0.433 271 R N 0.437 120.942 120.500 0.008 0.000 2.062 271 R HA -0.178 4.507 4.340 0.574 0.000 0.229 271 R C 2.507 178.820 176.300 0.021 0.000 1.128 271 R CA 1.431 57.544 56.100 0.022 0.000 0.960 271 R CB -0.125 30.196 30.300 0.034 0.000 0.855 271 R HN 0.175 nan 8.270 nan 0.000 0.432 272 R N 0.583 121.094 120.500 0.019 0.000 2.080 272 R HA -0.127 4.558 4.340 0.574 0.000 0.236 272 R C 2.371 178.690 176.300 0.032 0.000 1.137 272 R CA 1.776 57.888 56.100 0.021 0.000 0.943 272 R CB -0.465 29.845 30.300 0.017 0.000 0.846 272 R HN 0.266 nan 8.270 nan 0.000 0.431 273 L N 0.709 121.959 121.223 0.044 0.000 2.043 273 L HA -0.250 4.435 4.340 0.574 0.000 0.212 273 L C 2.776 179.697 176.870 0.084 0.000 1.075 273 L CA 2.002 56.895 54.840 0.088 0.000 0.752 273 L CB -0.649 41.498 42.059 0.147 0.000 0.891 273 L HN 0.477 nan 8.230 nan 0.000 0.432 274 E N 0.763 121.001 120.200 0.064 0.000 2.017 274 E HA -0.255 4.439 4.350 0.574 0.000 0.193 274 E C 2.057 178.677 176.600 0.033 0.000 0.997 274 E CA 1.428 57.858 56.400 0.051 0.000 0.804 274 E CB 0.039 29.760 29.700 0.034 0.000 0.757 274 E HN 0.418 nan 8.360 nan 0.000 0.448 275 K N 0.125 120.541 120.400 0.026 0.000 2.360 275 K HA -0.117 4.548 4.320 0.574 0.000 0.201 275 K C 1.633 178.243 176.600 0.016 0.000 1.046 275 K CA 0.952 57.249 56.287 0.018 0.000 0.945 275 K CB -0.002 32.508 32.500 0.015 0.000 0.750 275 K HN 0.277 nan 8.250 nan 0.000 0.464 276 E N -0.234 119.978 120.200 0.020 0.000 2.489 276 E HA 0.019 4.713 4.350 0.574 0.000 0.193 276 E C 0.716 177.319 176.600 0.005 0.000 1.057 276 E CA 0.192 56.600 56.400 0.013 0.000 0.866 276 E CB 0.427 30.137 29.700 0.018 0.000 0.916 276 E HN 0.454 nan 8.360 nan 0.000 0.500 277 G N 1.948 110.752 108.800 0.008 0.000 2.143 277 G HA2 -0.231 4.073 3.960 0.574 0.000 0.249 277 G HA3 -0.231 4.073 3.960 0.574 0.000 0.249 277 G C -0.042 174.843 174.900 -0.025 0.000 0.981 277 G CA -0.152 44.946 45.100 -0.005 0.000 0.665 277 G HN 0.136 nan 8.290 nan 0.000 0.528 278 E N 0.455 120.648 120.200 -0.012 0.000 2.360 278 E HA 0.442 5.137 4.350 0.574 0.000 0.269 278 E C 0.692 177.243 176.600 -0.082 0.000 1.022 278 E CA 0.171 56.524 56.400 -0.079 0.000 0.887 278 E CB 0.743 30.461 29.700 0.030 0.000 0.990 278 E HN 0.291 nan 8.360 nan 0.000 0.426 279 R N 1.965 122.284 120.500 -0.301 0.000 2.744 279 R HA 0.556 5.241 4.340 0.574 0.000 0.279 279 R C -0.718 175.303 176.300 -0.465 0.000 0.977 279 R CA -0.771 55.226 56.100 -0.173 0.000 0.906 279 R CB 1.023 31.273 30.300 -0.085 0.000 1.197 279 R HN 0.328 nan 8.270 nan 0.000 0.463 280 F N -0.400 119.555 119.950 0.008 0.000 2.613 280 F HA 0.329 5.203 4.527 0.578 0.000 0.314 280 F C 1.135 176.960 175.800 0.041 0.000 1.075 280 F CA -0.814 57.197 58.000 0.017 0.000 0.945 280 F CB 1.525 40.512 39.000 -0.022 0.000 1.310 280 F HN 0.348 nan 8.300 nan 0.000 0.467 281 D N 0.869 121.438 120.400 0.282 0.000 2.348 281 D HA 0.161 5.146 4.640 0.574 0.000 0.211 281 D C -0.280 176.153 176.300 0.221 0.000 0.998 281 D CA 0.954 55.111 54.000 0.262 0.000 0.873 281 D CB 0.893 41.910 40.800 0.362 0.000 0.925 281 D HN 0.269 nan 8.370 nan 0.000 0.524 282 L N 0.081 121.376 121.223 0.119 0.000 2.549 282 L HA 0.343 5.027 4.340 0.574 0.000 0.259 282 L C -1.980 174.790 176.870 -0.167 0.000 0.934 282 L CA -0.534 54.260 54.840 -0.077 0.000 0.865 282 L CB 2.359 44.275 42.059 -0.239 0.000 1.352 282 L HN -0.387 nan 8.230 nan 0.000 0.410 283 V N 4.560 124.362 119.914 -0.186 0.000 2.623 283 V HA 0.534 4.999 4.120 0.574 0.000 0.304 283 V C -0.713 175.246 176.094 -0.225 0.000 1.054 283 V CA -0.625 61.531 62.300 -0.240 0.000 0.882 283 V CB 2.133 33.822 31.823 -0.224 0.000 1.002 283 V HN 0.453 nan 8.190 nan 0.000 0.424 284 V N 6.145 125.912 119.914 -0.245 0.000 2.417 284 V HA 0.534 4.999 4.120 0.574 0.000 0.291 284 V C -0.374 175.593 176.094 -0.212 0.000 1.024 284 V CA -0.477 61.660 62.300 -0.272 0.000 0.861 284 V CB 1.750 33.347 31.823 -0.376 0.000 0.985 284 V HN 0.642 nan 8.190 nan 0.000 0.436 285 L N 4.284 125.405 121.223 -0.169 0.000 2.316 285 L HA 0.565 5.249 4.340 0.574 0.000 0.280 285 L C -0.761 176.076 176.870 -0.056 0.000 1.006 285 L CA -0.248 54.577 54.840 -0.024 0.000 0.836 285 L CB 1.688 43.749 42.059 0.002 0.000 1.221 285 L HN 0.628 nan 8.230 nan 0.000 0.418 286 D N 4.755 125.160 120.400 0.008 0.000 2.739 286 D HA 0.239 5.224 4.640 0.574 0.000 0.335 286 D C -2.380 173.777 176.300 -0.238 0.000 1.216 286 D CA -1.464 52.490 54.000 -0.077 0.000 0.808 286 D CB 1.128 41.923 40.800 -0.008 0.000 1.121 286 D HN 0.122 nan 8.370 nan 0.000 0.499 287 P HA 0.213 nan 4.420 nan 0.000 0.272 287 P C -2.420 174.413 177.300 -0.778 0.000 1.230 287 P CA -0.973 61.295 63.100 -1.387 0.000 0.788 287 P CB 0.395 30.994 31.700 -1.835 0.000 0.949 288 P HA 0.100 nan 4.420 nan 0.000 0.275 288 P C -0.475 176.605 177.300 -0.367 0.000 1.266 288 P CA -0.318 62.571 63.100 -0.351 0.000 0.793 288 P CB 0.252 31.843 31.700 -0.182 0.000 1.074 289 A N 1.004 123.736 122.820 -0.148 0.000 2.515 289 A HA 0.092 4.757 4.320 0.574 0.000 0.263 289 A C 0.982 178.626 177.584 0.100 0.000 1.096 289 A CA -0.139 51.880 52.037 -0.030 0.000 0.769 289 A CB -1.364 17.660 19.000 0.041 0.000 1.040 289 A HN 0.537 nan 8.150 nan 0.000 0.505 290 F N 1.738 121.680 119.950 -0.013 0.000 2.558 290 F HA 0.168 5.048 4.527 0.588 0.000 0.298 290 F C 1.490 177.303 175.800 0.021 0.000 1.119 290 F CA 0.580 58.510 58.000 -0.118 0.000 1.451 290 F CB 0.321 39.026 39.000 -0.492 0.000 1.091 290 F HN 0.636 nan 8.300 nan 0.000 0.563 291 A N 0.409 123.411 122.820 0.304 0.000 2.374 291 A HA 0.423 5.088 4.320 0.574 0.000 0.305 291 A C 0.358 178.086 177.584 0.241 0.000 1.053 291 A CA -0.597 51.590 52.037 0.251 0.000 0.726 291 A CB 1.659 20.834 19.000 0.292 0.000 1.229 291 A HN 0.170 nan 8.150 nan 0.000 0.431 292 K N 1.745 122.271 120.400 0.210 0.000 2.435 292 K HA 0.295 4.960 4.320 0.574 0.000 0.199 292 K C 0.672 177.457 176.600 0.310 0.000 1.153 292 K CA 0.851 57.278 56.287 0.233 0.000 0.974 292 K CB 0.658 33.246 32.500 0.146 0.000 0.997 292 K HN 0.828 nan 8.250 nan 0.000 0.547 293 G N 0.256 109.154 108.800 0.163 0.000 2.519 293 G HA2 0.164 4.469 3.960 0.574 0.000 0.307 293 G HA3 0.164 4.469 3.960 0.574 0.000 0.307 293 G C -0.319 174.393 174.900 -0.312 0.000 1.266 293 G CA -0.506 44.571 45.100 -0.039 0.000 0.970 293 G HN 0.027 nan 8.290 nan 0.000 0.481 294 K N 0.446 120.422 120.400 -0.708 0.000 2.113 294 K HA -0.128 4.537 4.320 0.574 0.000 0.208 294 K C 2.063 178.555 176.600 -0.179 0.000 1.047 294 K CA 1.728 57.699 56.287 -0.526 0.000 0.928 294 K CB -0.058 32.215 32.500 -0.378 0.000 0.716 294 K HN 0.456 nan 8.250 nan 0.000 0.446 295 K N 0.072 120.398 120.400 -0.124 0.000 2.362 295 K HA -0.092 4.572 4.320 0.574 0.000 0.200 295 K C 0.957 177.544 176.600 -0.023 0.000 1.046 295 K CA 1.191 57.443 56.287 -0.058 0.000 0.952 295 K CB 0.101 32.572 32.500 -0.047 0.000 0.753 295 K HN 0.271 nan 8.250 nan 0.000 0.466 296 D N 0.386 120.782 120.400 -0.007 0.000 2.289 296 D HA -0.068 4.917 4.640 0.574 0.000 0.207 296 D C 1.850 178.196 176.300 0.078 0.000 0.966 296 D CA 0.446 54.468 54.000 0.036 0.000 0.868 296 D CB -0.066 40.774 40.800 0.067 0.000 0.943 296 D HN -0.101 nan 8.370 nan 0.000 0.514 297 V N 1.597 121.561 119.914 0.085 0.000 2.250 297 V HA -0.264 4.201 4.120 0.574 0.000 0.250 297 V C 2.547 178.731 176.094 0.149 0.000 1.060 297 V CA 1.824 64.210 62.300 0.144 0.000 1.030 297 V CB -0.439 31.450 31.823 0.110 0.000 0.643 297 V HN 0.196 nan 8.190 nan 0.000 0.445 298 E N 0.292 120.533 120.200 0.069 0.000 2.070 298 E HA -0.269 4.426 4.350 0.574 0.000 0.197 298 E C 2.434 179.086 176.600 0.085 0.000 1.004 298 E CA 1.891 58.316 56.400 0.041 0.000 0.805 298 E CB -0.173 29.524 29.700 -0.005 0.000 0.744 298 E HN 0.516 nan 8.360 nan 0.000 0.451 299 R N -0.633 119.904 120.500 0.061 0.000 2.119 299 R HA 0.042 4.726 4.340 0.574 0.000 0.222 299 R C 2.356 178.689 176.300 0.055 0.000 1.088 299 R CA 0.842 56.963 56.100 0.035 0.000 0.984 299 R CB -0.129 30.161 30.300 -0.017 0.000 0.884 299 R HN 0.147 nan 8.270 nan 0.000 0.447 300 A N -0.013 122.878 122.820 0.119 0.000 1.930 300 A HA -0.215 4.450 4.320 0.574 0.000 0.217 300 A C 1.882 179.675 177.584 0.348 0.000 1.175 300 A CA 1.032 53.171 52.037 0.170 0.000 0.627 300 A CB -0.684 18.497 19.000 0.301 0.000 0.815 300 A HN 0.473 nan 8.150 nan 0.000 0.443 301 Y N 0.278 120.729 120.300 0.251 0.000 2.165 301 Y HA -0.257 4.638 4.550 0.575 0.000 0.286 301 Y C 2.581 178.599 175.900 0.197 0.000 1.155 301 Y CA 2.272 60.531 58.100 0.264 0.000 1.164 301 Y CB -0.192 38.352 38.460 0.141 0.000 0.978 301 Y HN 0.311 nan 8.280 nan 0.000 0.513 302 R N 0.069 120.763 120.500 0.324 0.000 2.081 302 R HA -0.178 4.507 4.340 0.574 0.000 0.235 302 R C 2.320 178.673 176.300 0.090 0.000 1.131 302 R CA 1.310 57.518 56.100 0.179 0.000 0.960 302 R CB -0.518 29.839 30.300 0.096 0.000 0.856 302 R HN 0.437 nan 8.270 nan 0.000 0.436 303 A N -0.193 122.641 122.820 0.022 0.000 1.898 303 A HA -0.149 4.516 4.320 0.574 0.000 0.216 303 A C 1.851 179.565 177.584 0.215 0.000 1.181 303 A CA 1.022 53.029 52.037 -0.050 0.000 0.620 303 A CB -0.666 18.028 19.000 -0.509 0.000 0.819 303 A HN 0.428 nan 8.150 nan 0.000 0.442 304 Y N 0.079 120.547 120.300 0.280 0.000 2.200 304 Y HA -0.164 4.727 4.550 0.567 0.000 0.290 304 Y C 2.419 178.332 175.900 0.021 0.000 1.137 304 Y CA 1.794 60.024 58.100 0.216 0.000 1.163 304 Y CB -0.263 38.245 38.460 0.080 0.000 0.988 304 Y HN 0.317 nan 8.280 nan 0.000 0.518 305 K N 0.626 121.075 120.400 0.081 0.000 2.057 305 K HA -0.274 4.391 4.320 0.574 0.000 0.207 305 K C 2.141 178.760 176.600 0.032 0.000 1.049 305 K CA 1.857 58.122 56.287 -0.037 0.000 0.931 305 K CB -0.171 32.290 32.500 -0.064 0.000 0.714 305 K HN 0.431 nan 8.250 nan 0.000 0.440 306 E N 0.108 120.371 120.200 0.106 0.000 2.077 306 E HA -0.174 4.520 4.350 0.574 0.000 0.193 306 E C 1.902 178.586 176.600 0.140 0.000 0.989 306 E CA 1.214 57.693 56.400 0.131 0.000 0.800 306 E CB -0.018 29.794 29.700 0.186 0.000 0.746 306 E HN 0.194 nan 8.360 nan 0.000 0.452 307 V N 1.319 121.344 119.914 0.185 0.000 2.453 307 V HA -0.185 4.280 4.120 0.574 0.000 0.247 307 V C 1.847 177.946 176.094 0.008 0.000 1.048 307 V CA 1.868 64.196 62.300 0.048 0.000 1.049 307 V CB -0.489 31.330 31.823 -0.007 0.000 0.672 307 V HN 0.353 nan 8.190 nan 0.000 0.457 308 N N -0.059 118.648 118.700 0.012 0.000 2.188 308 N HA -0.125 4.960 4.740 0.574 0.000 0.184 308 N C 1.748 177.204 175.510 -0.090 0.000 1.018 308 N CA 1.674 54.683 53.050 -0.068 0.000 0.858 308 N CB -0.144 38.264 38.487 -0.132 0.000 0.989 308 N HN 0.456 nan 8.380 nan 0.000 0.426 309 L N 2.085 123.268 121.223 -0.065 0.000 2.017 309 L HA -0.091 4.594 4.340 0.574 0.000 0.208 309 L C 2.197 179.034 176.870 -0.055 0.000 1.073 309 L CA 1.556 56.354 54.840 -0.071 0.000 0.745 309 L CB -0.408 41.620 42.059 -0.051 0.000 0.894 309 L HN -0.031 nan 8.230 nan 0.000 0.432 310 R N -0.501 119.980 120.500 -0.032 0.000 2.092 310 R HA -0.051 4.633 4.340 0.574 0.000 0.231 310 R C 2.264 178.536 176.300 -0.047 0.000 1.119 310 R CA 1.164 57.246 56.100 -0.029 0.000 0.970 310 R CB -0.610 29.682 30.300 -0.013 0.000 0.864 310 R HN 0.545 nan 8.270 nan 0.000 0.440 311 A N 1.265 124.043 122.820 -0.070 0.000 1.902 311 A HA -0.131 4.534 4.320 0.574 0.000 0.217 311 A C 2.131 179.674 177.584 -0.068 0.000 1.181 311 A CA 1.160 53.143 52.037 -0.090 0.000 0.623 311 A CB -0.448 18.488 19.000 -0.107 0.000 0.818 311 A HN 0.173 nan 8.150 nan 0.000 0.443 312 I N -0.447 120.078 120.570 -0.075 0.000 2.286 312 I HA -0.269 4.245 4.170 0.574 0.000 0.248 312 I C 2.275 178.372 176.117 -0.034 0.000 1.115 312 I CA 1.498 62.756 61.300 -0.069 0.000 1.392 312 I CB -0.223 37.715 38.000 -0.103 0.000 1.065 312 I HN 0.288 nan 8.210 nan 0.000 0.418 313 K N 0.511 120.893 120.400 -0.030 0.000 2.283 313 K HA -0.052 4.613 4.320 0.574 0.000 0.202 313 K C 1.831 178.447 176.600 0.027 0.000 1.048 313 K CA 0.938 57.221 56.287 -0.007 0.000 0.948 313 K CB 0.001 32.492 32.500 -0.014 0.000 0.742 313 K HN 0.361 nan 8.250 nan 0.000 0.458 314 L N 0.947 122.195 121.223 0.042 0.000 2.554 314 L HA 0.073 4.758 4.340 0.574 0.000 0.226 314 L C 0.572 177.536 176.870 0.158 0.000 1.137 314 L CA -0.010 54.904 54.840 0.123 0.000 0.863 314 L CB 0.018 42.163 42.059 0.144 0.000 0.985 314 L HN 0.084 nan 8.230 nan 0.000 0.451 315 L N 0.522 121.797 121.223 0.087 0.000 2.326 315 L HA 0.202 4.887 4.340 0.574 0.000 0.278 315 L C 0.391 177.302 176.870 0.069 0.000 1.092 315 L CA -0.195 54.698 54.840 0.087 0.000 0.810 315 L CB 0.960 43.046 42.059 0.045 0.000 1.153 315 L HN 0.038 nan 8.230 nan 0.000 0.439 316 K N 1.669 122.114 120.400 0.076 0.000 2.120 316 K HA 0.143 4.807 4.320 0.574 0.000 0.245 316 K C -0.073 176.559 176.600 0.053 0.000 1.024 316 K CA -0.616 55.704 56.287 0.054 0.000 0.906 316 K CB 0.660 33.192 32.500 0.052 0.000 1.051 316 K HN 0.504 nan 8.250 nan 0.000 0.491 317 E N 0.068 120.295 120.200 0.044 0.000 2.452 317 E HA -0.045 4.650 4.350 0.574 0.000 0.261 317 E C 0.513 177.146 176.600 0.055 0.000 0.987 317 E CA 0.851 57.278 56.400 0.044 0.000 0.926 317 E CB 0.084 29.806 29.700 0.037 0.000 0.934 317 E HN 0.727 nan 8.360 nan 0.000 0.452 318 G N 2.772 111.609 108.800 0.061 0.000 2.176 318 G HA2 -0.260 4.045 3.960 0.574 0.000 0.253 318 G HA3 -0.260 4.045 3.960 0.574 0.000 0.253 318 G C 0.488 175.440 174.900 0.087 0.000 0.979 318 G CA -0.046 45.099 45.100 0.075 0.000 0.641 318 G HN 0.899 nan 8.290 nan 0.000 0.530 319 G N -0.265 108.581 108.800 0.077 0.000 2.544 319 G HA2 0.485 4.790 3.960 0.574 0.000 0.242 319 G HA3 0.485 4.790 3.960 0.574 0.000 0.242 319 G C 0.086 175.011 174.900 0.043 0.000 1.247 319 G CA -0.187 44.959 45.100 0.076 0.000 0.840 319 G HN 0.423 nan 8.290 nan 0.000 0.578 320 I N 1.330 121.898 120.570 -0.004 0.000 2.377 320 I HA 0.290 4.804 4.170 0.574 0.000 0.293 320 I C -0.434 175.614 176.117 -0.114 0.000 0.987 320 I CA -0.792 60.441 61.300 -0.113 0.000 1.185 320 I CB 1.354 39.125 38.000 -0.381 0.000 1.341 320 I HN 0.261 nan 8.210 nan 0.000 0.455 321 L N 6.764 127.953 121.223 -0.058 0.000 2.305 321 L HA 0.757 5.442 4.340 0.574 0.000 0.284 321 L C -0.281 176.552 176.870 -0.062 0.000 1.013 321 L CA -0.190 54.623 54.840 -0.046 0.000 0.819 321 L CB 1.365 43.432 42.059 0.013 0.000 1.227 321 L HN 0.665 nan 8.230 nan 0.000 0.417 322 A N 3.518 126.233 122.820 -0.176 0.000 2.273 322 A HA 0.715 5.379 4.320 0.574 0.000 0.315 322 A C -0.301 177.084 177.584 -0.332 0.000 1.256 322 A CA -0.347 51.491 52.037 -0.332 0.000 0.851 322 A CB 0.875 19.719 19.000 -0.261 0.000 1.172 322 A HN 0.688 nan 8.150 nan 0.000 0.508 323 T N 0.949 115.305 114.554 -0.329 0.000 2.900 323 T HA 0.787 5.481 4.350 0.574 0.000 0.295 323 T C -0.486 174.173 174.700 -0.068 0.000 1.044 323 T CA 0.316 62.338 62.100 -0.130 0.000 0.995 323 T CB 1.338 70.206 68.868 -0.001 0.000 1.072 323 T HN 1.759 nan 8.240 nan 0.000 0.473 324 A N 2.077 124.899 122.820 0.004 0.000 2.593 324 A HA 0.895 5.560 4.320 0.574 0.000 0.290 324 A C -0.814 176.612 177.584 -0.263 0.000 1.126 324 A CA -0.714 51.244 52.037 -0.132 0.000 0.695 324 A CB 1.779 20.808 19.000 0.048 0.000 1.290 324 A HN 0.986 nan 8.150 nan 0.000 0.414 325 S N -1.117 114.246 115.700 -0.562 0.000 2.572 325 S HA 0.454 5.269 4.470 0.574 0.000 0.274 325 S C -0.177 174.237 174.600 -0.311 0.000 1.150 325 S CA 0.029 57.944 58.200 -0.476 0.000 0.944 325 S CB 1.004 63.697 63.200 -0.844 0.000 1.071 325 S HN 1.944 nan 8.310 nan 0.000 0.479 326 C N 2.099 121.336 119.300 -0.105 0.000 2.760 326 C HA 0.570 5.375 4.460 0.574 0.000 0.293 326 C C 0.492 175.560 174.990 0.130 0.000 1.383 326 C CA -0.575 58.496 59.018 0.089 0.000 1.771 326 C CB -1.706 26.116 27.740 0.137 0.000 2.353 326 C HN 0.607 nan 8.230 nan 0.000 0.578 327 S N 1.362 117.092 115.700 0.049 0.000 2.411 327 S HA 0.179 4.994 4.470 0.574 0.000 0.294 327 S C 0.958 175.590 174.600 0.054 0.000 1.115 327 S CA 0.046 58.311 58.200 0.109 0.000 1.071 327 S CB 0.229 63.548 63.200 0.200 0.000 0.967 327 S HN 0.755 nan 8.310 nan 0.000 0.488 328 H N 3.907 122.988 119.070 0.018 0.000 2.353 328 H HA -0.118 4.778 4.556 0.567 0.000 0.298 328 H C 0.873 176.099 175.328 -0.169 0.000 1.103 328 H CA 1.897 57.891 56.048 -0.091 0.000 1.293 328 H CB -0.011 29.665 29.762 -0.144 0.000 1.372 328 H HN 0.638 nan 8.280 nan 0.000 0.501 332 E N 0.450 120.651 120.200 0.001 0.000 2.077 332 E HA -0.023 4.671 4.350 0.574 0.000 0.193 332 E C -1.011 175.766 176.600 0.296 0.000 0.989 332 E CA 1.514 58.017 56.400 0.171 0.000 0.800 332 E CB -0.793 29.064 29.700 0.262 0.000 0.746 332 E HN 0.519 nan 8.360 nan 0.000 0.452 333 P HA -0.145 nan 4.420 nan 0.000 0.216 333 P C 1.174 178.593 177.300 0.198 0.000 1.153 333 P CA 1.092 64.312 63.100 0.200 0.000 0.848 333 P CB 0.019 31.795 31.700 0.128 0.000 0.787 334 L N -2.619 118.709 121.223 0.176 0.000 2.093 334 L HA -0.148 4.537 4.340 0.574 0.000 0.208 334 L C 2.374 179.349 176.870 0.175 0.000 1.085 334 L CA 1.158 56.139 54.840 0.234 0.000 0.755 334 L CB -0.802 41.402 42.059 0.242 0.000 0.904 334 L HN -0.063 nan 8.230 nan 0.000 0.435 335 F N 0.019 119.911 119.950 -0.097 0.000 2.102 335 F HA -0.268 4.618 4.527 0.598 0.000 0.298 335 F C 2.276 177.875 175.800 -0.334 0.000 1.105 335 F CA 1.580 59.383 58.000 -0.328 0.000 1.239 335 F CB -0.443 38.276 39.000 -0.468 0.000 0.991 335 F HN -0.051 nan 8.300 nan 0.000 0.474 336 Y N 0.311 120.585 120.300 -0.043 0.000 2.373 336 Y HA 0.181 5.075 4.550 0.574 0.000 0.293 336 Y C 1.832 177.663 175.900 -0.116 0.000 1.129 336 Y CA 0.221 58.253 58.100 -0.113 0.000 1.226 336 Y CB -1.258 37.235 38.460 0.055 0.000 1.000 336 Y HN 0.099 nan 8.280 nan 0.000 0.549 340 A N 0.410 123.086 122.820 -0.241 0.000 1.902 340 A HA -0.223 4.441 4.320 0.574 0.000 0.217 340 A C 1.858 179.376 177.584 -0.110 0.000 1.181 340 A CA 2.418 54.369 52.037 -0.143 0.000 0.623 340 A CB -0.398 18.574 19.000 -0.047 0.000 0.818 340 A HN 0.660 nan 8.150 nan 0.000 0.443 341 E N -0.478 119.673 120.200 -0.082 0.000 2.085 341 E HA -0.150 4.545 4.350 0.574 0.000 0.194 341 E C 2.349 178.902 176.600 -0.079 0.000 0.994 341 E CA 0.985 57.360 56.400 -0.041 0.000 0.801 341 E CB -0.272 29.443 29.700 0.024 0.000 0.743 341 E HN 0.621 nan 8.360 nan 0.000 0.453 342 A N 1.301 124.040 122.820 -0.135 0.000 1.902 342 A HA -0.152 4.513 4.320 0.574 0.000 0.217 342 A C 2.363 179.859 177.584 -0.146 0.000 1.181 342 A CA 1.807 53.758 52.037 -0.143 0.000 0.623 342 A CB -0.644 18.244 19.000 -0.186 0.000 0.818 342 A HN 0.318 nan 8.150 nan 0.000 0.443 343 A N -0.702 122.015 122.820 -0.173 0.000 1.902 343 A HA -0.203 4.462 4.320 0.574 0.000 0.217 343 A C 2.126 179.658 177.584 -0.086 0.000 1.181 343 A CA 1.650 53.598 52.037 -0.148 0.000 0.623 343 A CB -0.588 18.302 19.000 -0.183 0.000 0.818 343 A HN 0.661 nan 8.150 nan 0.000 0.443 344 Q N -0.480 119.281 119.800 -0.065 0.000 2.084 344 Q HA -0.181 4.503 4.340 0.574 0.000 0.202 344 Q C 1.391 177.377 176.000 -0.024 0.000 0.978 344 Q CA 1.465 57.260 55.803 -0.012 0.000 0.844 344 Q CB -0.236 28.501 28.738 -0.002 0.000 0.898 344 Q HN 0.566 nan 8.270 nan 0.000 0.426 345 D N 0.296 120.644 120.400 -0.087 0.000 2.178 345 D HA -0.070 4.915 4.640 0.574 0.000 0.202 345 D C 1.413 177.490 176.300 -0.371 0.000 0.974 345 D CA 1.117 55.017 54.000 -0.167 0.000 0.841 345 D CB -0.032 40.700 40.800 -0.113 0.000 0.953 345 D HN 0.252 nan 8.370 nan 0.000 0.478 346 A N -0.357 122.307 122.820 -0.260 0.000 2.208 346 A HA -0.016 4.648 4.320 0.574 0.000 0.209 346 A C 0.004 177.468 177.584 -0.200 0.000 1.161 346 A CA 0.293 52.176 52.037 -0.256 0.000 0.782 346 A CB -0.782 18.138 19.000 -0.132 0.000 0.816 346 A HN 0.449 nan 8.150 nan 0.000 0.477 347 H N -1.166 117.889 119.070 -0.024 0.000 2.839 347 H HA -0.120 4.781 4.556 0.575 0.000 0.298 347 H C -0.399 174.918 175.328 -0.018 0.000 1.224 347 H CA 0.306 56.344 56.048 -0.017 0.000 1.144 347 H CB -1.003 28.753 29.762 -0.010 0.000 1.372 347 H HN 0.357 nan 8.280 nan 0.000 0.408 348 R N 0.924 121.458 120.500 0.056 0.000 2.534 348 R HA 0.373 5.058 4.340 0.574 0.000 0.301 348 R C -0.509 175.794 176.300 0.004 0.000 0.961 348 R CA -1.294 54.820 56.100 0.023 0.000 0.871 348 R CB 1.845 32.139 30.300 -0.010 0.000 1.170 348 R HN 0.081 nan 8.270 nan 0.000 0.446 349 L N 4.188 125.421 121.223 0.016 0.000 2.281 349 L HA 0.398 5.083 4.340 0.574 0.000 0.285 349 L C -0.894 175.987 176.870 0.018 0.000 1.074 349 L CA 0.068 54.917 54.840 0.015 0.000 0.817 349 L CB 0.506 42.580 42.059 0.026 0.000 1.168 349 L HN 0.464 nan 8.230 nan 0.000 0.434 350 L N 5.773 127.003 121.223 0.012 0.000 2.313 350 L HA 0.561 5.245 4.340 0.574 0.000 0.283 350 L C 0.035 176.983 176.870 0.129 0.000 1.013 350 L CA -0.724 54.148 54.840 0.053 0.000 0.816 350 L CB 1.613 43.645 42.059 -0.045 0.000 1.236 350 L HN 0.648 nan 8.230 nan 0.000 0.419 351 R N 2.259 122.853 120.500 0.157 0.000 2.357 351 R HA 0.450 5.135 4.340 0.574 0.000 0.296 351 R C -1.027 175.403 176.300 0.218 0.000 1.052 351 R CA -0.574 55.616 56.100 0.151 0.000 0.988 351 R CB 1.456 31.824 30.300 0.113 0.000 1.025 351 R HN 0.415 nan 8.270 nan 0.000 0.469 352 V N 6.339 126.354 119.914 0.169 0.000 2.405 352 V HA 0.019 4.484 4.120 0.574 0.000 0.264 352 V C 1.161 177.246 176.094 -0.015 0.000 1.048 352 V CA -0.142 62.199 62.300 0.068 0.000 0.966 352 V CB 1.146 32.994 31.823 0.042 0.000 1.015 352 V HN 0.771 nan 8.190 nan 0.000 0.477 353 V N 3.504 123.376 119.914 -0.070 0.000 2.379 353 V HA 0.117 4.581 4.120 0.574 0.000 0.243 353 V C 0.856 176.956 176.094 0.009 0.000 1.035 353 V CA 1.280 63.604 62.300 0.040 0.000 1.035 353 V CB -0.060 31.859 31.823 0.160 0.000 0.673 353 V HN 0.897 nan 8.190 nan 0.000 0.457 354 E N -0.645 119.486 120.200 -0.115 0.000 2.378 354 E HA 0.359 5.053 4.350 0.574 0.000 0.283 354 E C -1.534 174.952 176.600 -0.191 0.000 0.979 354 E CA -0.535 55.782 56.400 -0.138 0.000 0.795 354 E CB 2.233 31.810 29.700 -0.206 0.000 1.221 354 E HN 0.243 nan 8.360 nan 0.000 0.428 355 K N 3.235 123.563 120.400 -0.120 0.000 2.339 355 K HA 0.508 5.173 4.320 0.574 0.000 0.264 355 K C -0.300 176.307 176.600 0.012 0.000 0.986 355 K CA -0.379 55.892 56.287 -0.026 0.000 0.866 355 K CB 1.783 34.239 32.500 -0.073 0.000 1.103 355 K HN 0.292 nan 8.250 nan 0.000 0.441 356 R N 0.481 121.035 120.500 0.090 0.000 3.076 356 R HA 0.689 5.374 4.340 0.574 0.000 0.239 356 R C 0.050 176.416 176.300 0.111 0.000 1.392 356 R CA -1.009 55.139 56.100 0.081 0.000 1.044 356 R CB 1.603 31.962 30.300 0.098 0.000 1.389 356 R HN 0.694 nan 8.270 nan 0.000 0.498 357 G N -0.417 108.407 108.800 0.040 0.000 2.795 357 G HA2 0.136 4.440 3.960 0.574 0.000 0.127 357 G HA3 0.136 4.440 3.960 0.574 0.000 0.127 357 G C -1.391 173.449 174.900 -0.100 0.000 1.203 357 G CA -0.639 44.459 45.100 -0.003 0.000 1.145 357 G HN 0.353 nan 8.290 nan 0.000 0.580 358 Q N 1.719 121.427 119.800 -0.154 0.000 2.327 358 Q HA 0.388 5.073 4.340 0.574 0.000 0.254 358 Q C -1.943 173.982 176.000 -0.124 0.000 0.952 358 Q CA -1.321 54.356 55.803 -0.211 0.000 0.884 358 Q CB 1.454 30.047 28.738 -0.241 0.000 1.224 358 Q HN 0.349 nan 8.270 nan 0.000 0.422 359 P HA -0.045 nan 4.420 nan 0.000 0.275 359 P C 0.180 177.512 177.300 0.054 0.000 1.266 359 P CA -0.268 62.840 63.100 0.013 0.000 0.793 359 P CB 0.398 32.110 31.700 0.019 0.000 1.074 360 F N 0.768 120.726 119.950 0.013 0.000 2.202 360 F HA -0.171 4.715 4.527 0.598 0.000 0.301 360 F C 1.272 177.074 175.800 0.003 0.000 1.082 360 F CA 1.766 59.767 58.000 0.001 0.000 1.313 360 F CB -1.634 37.360 39.000 -0.011 0.000 1.024 360 F HN 0.158 nan 8.300 nan 0.000 0.495 361 D N -0.961 118.779 120.400 -1.100 0.000 2.363 361 D HA -0.114 4.871 4.640 0.574 0.000 0.226 361 D C -0.143 175.789 176.300 -0.613 0.000 1.020 361 D CA 0.524 53.966 54.000 -0.930 0.000 0.892 361 D CB -1.233 39.009 40.800 -0.929 0.000 0.900 361 D HN 0.511 nan 8.370 nan 0.000 0.531 362 H N 0.719 119.510 119.070 -0.466 0.000 2.386 362 H HA 0.308 5.212 4.556 0.579 0.000 0.232 362 H C -2.296 172.861 175.328 -0.285 0.000 1.416 362 H CA -1.744 53.882 56.048 -0.703 0.000 1.285 362 H CB 0.712 30.087 29.762 -0.645 0.000 1.625 362 H HN 0.069 nan 8.280 nan 0.000 0.521 363 P HA -0.062 nan 4.420 nan 0.000 0.265 363 P C -0.113 177.264 177.300 0.129 0.000 1.187 363 P CA 0.218 63.360 63.100 0.069 0.000 0.766 363 P CB 1.590 33.324 31.700 0.056 0.000 0.820 364 V N 4.681 124.621 119.914 0.042 0.000 2.513 364 V HA 0.342 4.807 4.120 0.574 0.000 0.299 364 V C 0.487 176.583 176.094 0.004 0.000 1.035 364 V CA -0.751 61.562 62.300 0.021 0.000 0.889 364 V CB 1.618 33.392 31.823 -0.081 0.000 0.988 364 V HN 0.365 nan 8.190 nan 0.000 0.440 365 L N 4.518 125.746 121.223 0.009 0.000 2.296 365 L HA 0.364 5.049 4.340 0.574 0.000 0.286 365 L C 0.919 177.800 176.870 0.017 0.000 1.023 365 L CA -0.542 54.299 54.840 0.002 0.000 0.812 365 L CB 1.645 43.692 42.059 -0.021 0.000 1.223 365 L HN 0.561 nan 8.230 nan 0.000 0.421 366 L N 3.578 124.806 121.223 0.009 0.000 2.083 366 L HA -0.143 4.542 4.340 0.574 0.000 0.209 366 L C 1.700 178.586 176.870 0.027 0.000 1.083 366 L CA 1.984 56.835 54.840 0.019 0.000 0.752 366 L CB -0.392 41.672 42.059 0.007 0.000 0.899 366 L HN 0.663 nan 8.230 nan 0.000 0.433 367 N N -1.933 116.774 118.700 0.011 0.000 2.494 367 N HA -0.069 5.015 4.740 0.574 0.000 0.182 367 N C 0.112 175.619 175.510 -0.004 0.000 1.076 367 N CA 0.669 53.724 53.050 0.008 0.000 0.908 367 N CB -0.214 38.260 38.487 -0.021 0.000 0.967 367 N HN 0.492 nan 8.380 nan 0.000 0.449 368 H N -0.199 118.767 119.070 -0.172 0.000 2.423 368 H HA 0.269 5.168 4.556 0.572 0.000 0.237 368 H C -2.001 173.199 175.328 -0.214 0.000 1.391 368 H CA -2.029 53.774 56.048 -0.408 0.000 1.453 368 H CB 1.002 30.403 29.762 -0.600 0.000 1.484 368 H HN -0.081 nan 8.280 nan 0.000 0.505 369 P HA -0.249 nan 4.420 nan 0.000 0.218 369 P C 0.987 178.326 177.300 0.065 0.000 1.154 369 P CA 1.376 64.543 63.100 0.110 0.000 0.872 369 P CB 0.374 32.176 31.700 0.171 0.000 0.790 370 E N -1.361 118.718 120.200 -0.201 0.000 2.331 370 E HA -0.150 4.545 4.350 0.574 0.000 0.199 370 E C 1.778 178.318 176.600 -0.099 0.000 1.008 370 E CA 1.662 57.784 56.400 -0.462 0.000 0.843 370 E CB -1.146 28.354 29.700 -0.333 0.000 0.761 370 E HN 0.468 nan 8.360 nan 0.000 0.507 371 T N -2.777 111.825 114.554 0.079 0.000 3.055 371 T HA -0.130 4.565 4.350 0.574 0.000 0.265 371 T C 0.745 175.615 174.700 0.283 0.000 1.111 371 T CA 0.448 62.628 62.100 0.134 0.000 1.118 371 T CB -0.252 68.643 68.868 0.046 0.000 0.909 371 T HN 0.283 nan 8.240 nan 0.000 0.501 372 H N 0.219 119.375 119.070 0.143 0.000 2.597 372 H HA 0.376 5.267 4.556 0.558 0.000 0.303 372 H C 0.062 175.516 175.328 0.211 0.000 1.057 372 H CA -1.073 55.036 56.048 0.102 0.000 1.261 372 H CB 0.555 30.364 29.762 0.079 0.000 1.397 372 H HN 0.467 nan 8.280 nan 0.000 0.461 373 Y N 3.466 123.869 120.300 0.171 0.000 2.435 373 Y HA 0.241 4.819 4.550 0.046 0.000 0.270 373 Y C -1.095 174.750 175.900 -0.092 0.000 1.093 373 Y CA -0.623 57.488 58.100 0.018 0.000 1.226 373 Y CB 0.428 38.943 38.460 0.091 0.000 1.289 373 Y HN 0.348 nan 8.280 nan 0.000 0.529 374 L N 2.733 123.615 121.223 -0.568 0.000 2.282 374 L HA 0.627 5.312 4.340 0.574 0.000 0.288 374 L C -1.342 175.394 176.870 -0.223 0.000 1.033 374 L CA -0.927 53.696 54.840 -0.362 0.000 0.807 374 L CB 1.250 43.030 42.059 -0.464 0.000 1.209 374 L HN 0.063 nan 8.230 nan 0.000 0.423 375 K N 5.171 125.367 120.400 -0.341 0.000 2.345 375 K HA 0.578 5.243 4.320 0.574 0.000 0.255 375 K C -1.589 174.836 176.600 -0.293 0.000 0.934 375 K CA -0.099 55.961 56.287 -0.377 0.000 0.801 375 K CB 1.744 33.697 32.500 -0.911 0.000 1.137 375 K HN 0.416 nan 8.250 nan 0.000 0.424 376 F N 1.794 121.631 119.950 -0.188 0.000 2.562 376 F HA 0.715 5.590 4.527 0.579 0.000 0.319 376 F C -1.325 174.484 175.800 0.016 0.000 1.154 376 F CA -0.489 57.459 58.000 -0.086 0.000 0.931 376 F CB 1.362 40.329 39.000 -0.054 0.000 1.198 376 F HN 0.581 nan 8.300 nan 0.000 0.444 377 A N 4.858 127.411 122.820 -0.444 0.000 2.435 377 A HA 0.858 5.523 4.320 0.574 0.000 0.304 377 A C -1.966 175.219 177.584 -0.665 0.000 1.064 377 A CA -0.732 51.082 52.037 -0.371 0.000 0.727 377 A CB 1.767 20.759 19.000 -0.013 0.000 1.284 377 A HN 0.579 nan 8.150 nan 0.000 0.415 378 V N 1.585 121.090 119.914 -0.681 0.000 2.540 378 V HA 0.720 5.185 4.120 0.574 0.000 0.302 378 V C -1.073 174.646 176.094 -0.626 0.000 1.035 378 V CA -0.280 61.748 62.300 -0.453 0.000 0.873 378 V CB 1.002 32.789 31.823 -0.060 0.000 0.992 378 V HN 0.746 nan 8.190 nan 0.000 0.428 379 F N 1.728 121.645 119.950 -0.055 0.000 2.620 379 F HA 0.685 5.556 4.527 0.573 0.000 0.320 379 F C -0.060 175.725 175.800 -0.025 0.000 1.069 379 F CA -0.746 57.242 58.000 -0.020 0.000 0.953 379 F CB 2.051 41.027 39.000 -0.040 0.000 1.322 379 F HN 0.401 nan 8.300 nan 0.000 0.479 380 Q N 1.176 121.104 119.800 0.213 0.000 2.337 380 Q HA 0.622 5.307 4.340 0.574 0.000 0.270 380 Q C -1.775 174.290 176.000 0.108 0.000 1.043 380 Q CA -0.809 55.072 55.803 0.129 0.000 0.794 380 Q CB 2.387 31.202 28.738 0.129 0.000 1.281 380 Q HN 0.584 nan 8.270 nan 0.000 0.446 381 V N 5.399 125.358 119.914 0.075 0.000 2.508 381 V HA 0.176 4.640 4.120 0.574 0.000 0.281 381 V C 0.437 176.565 176.094 0.057 0.000 1.041 381 V CA 0.103 62.435 62.300 0.053 0.000 1.016 381 V CB 0.339 32.185 31.823 0.039 0.000 0.984 381 V HN 0.729 nan 8.190 nan 0.000 0.478 382 L N 0.000 121.253 121.223 0.050 0.000 2.949 382 L HA 0.000 4.685 4.340 0.574 0.000 0.249 382 L CA 0.000 54.868 54.840 0.047 0.000 0.813 382 L CB 0.000 42.087 42.059 0.047 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502