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 1p1r_1_C DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 T N 1.118 115.652 114.554 -0.034 0.000 3.060 2 T HA 0.682 5.031 4.350 -0.001 0.000 0.249 2 T C 0.797 175.459 174.700 -0.064 0.000 1.079 2 T CA 0.590 62.650 62.100 -0.066 0.000 1.013 2 T CB 0.159 68.954 68.868 -0.121 0.000 0.975 2 T HN 0.887 nan 8.240 nan 0.000 0.518 3 A N 0.918 123.713 122.820 -0.041 0.000 2.540 3 A HA 0.510 4.829 4.320 -0.001 0.000 0.239 3 A C 1.773 179.334 177.584 -0.039 0.000 1.061 3 A CA 0.326 52.341 52.037 -0.037 0.000 0.758 3 A CB -1.040 17.945 19.000 -0.024 0.000 0.991 3 A HN 1.412 nan 8.150 nan 0.000 0.502 4 G N 1.368 110.143 108.800 -0.041 0.000 2.184 4 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.264 4 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.264 4 G C 0.209 175.084 174.900 -0.041 0.000 0.975 4 G CA 1.001 46.078 45.100 -0.038 0.000 0.642 4 G HN 0.895 nan 8.290 nan 0.000 0.536 5 K N -0.247 120.123 120.400 -0.051 0.000 2.385 5 K HA 0.635 4.954 4.320 -0.001 0.000 0.248 5 K C 0.205 176.764 176.600 -0.068 0.000 0.955 5 K CA -1.045 55.210 56.287 -0.052 0.000 0.816 5 K CB 2.860 35.331 32.500 -0.049 0.000 1.250 5 K HN 0.017 nan 8.250 nan 0.000 0.434 6 V N 2.979 122.860 119.914 -0.055 0.000 2.673 6 V HA 0.016 4.135 4.120 -0.001 0.000 0.303 6 V C 0.333 176.377 176.094 -0.083 0.000 1.046 6 V CA 0.349 62.614 62.300 -0.058 0.000 1.126 6 V CB 0.013 31.818 31.823 -0.029 0.000 0.934 6 V HN 0.540 nan 8.190 nan 0.000 0.487 7 I N 5.471 125.972 120.570 -0.116 0.000 2.336 7 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 7 I C 0.253 176.328 176.117 -0.070 0.000 0.991 7 I CA -0.504 60.694 61.300 -0.170 0.000 1.227 7 I CB 1.223 38.978 38.000 -0.408 0.000 1.366 7 I HN 0.540 nan 8.210 nan 0.000 0.466 8 K N 6.271 126.651 120.400 -0.033 0.000 2.248 8 K HA 0.527 4.846 4.320 -0.001 0.000 0.281 8 K C -0.668 175.970 176.600 0.063 0.000 1.054 8 K CA -0.433 55.873 56.287 0.031 0.000 0.903 8 K CB 1.220 33.742 32.500 0.037 0.000 1.077 8 K HN 0.775 nan 8.250 nan 0.000 0.474 9 C N 0.257 119.629 119.300 0.121 0.000 3.340 9 C HA 0.534 4.994 4.460 -0.001 0.000 0.333 9 C C -1.321 173.787 174.990 0.198 0.000 1.464 9 C CA -1.377 57.753 59.018 0.185 0.000 1.337 9 C CB 1.280 29.197 27.740 0.295 0.000 1.740 9 C HN 0.523 nan 8.230 nan 0.000 0.450 10 K N 1.177 121.720 120.400 0.239 0.000 2.174 10 K HA 0.774 5.093 4.320 -0.001 0.000 0.275 10 K C 0.007 176.821 176.600 0.356 0.000 1.015 10 K CA 0.359 56.816 56.287 0.283 0.000 0.933 10 K CB 1.412 34.114 32.500 0.336 0.000 1.025 10 K HN 1.202 nan 8.250 nan 0.000 0.463 11 A N 0.767 123.784 122.820 0.328 0.000 2.594 11 A HA 0.728 5.048 4.320 -0.001 0.000 0.291 11 A C -1.432 176.328 177.584 0.293 0.000 1.105 11 A CA -0.727 51.531 52.037 0.368 0.000 0.694 11 A CB 1.627 20.686 19.000 0.098 0.000 1.291 11 A HN 0.581 nan 8.150 nan 0.000 0.410 12 A N 0.793 123.808 122.820 0.326 0.000 2.280 12 A HA 0.592 4.911 4.320 -0.001 0.000 0.320 12 A C -0.473 177.177 177.584 0.109 0.000 1.366 12 A CA -0.315 51.775 52.037 0.088 0.000 0.938 12 A CB -0.214 18.683 19.000 -0.171 0.000 1.157 12 A HN 1.138 nan 8.150 nan 0.000 0.536 13 V N 3.430 123.352 119.914 0.013 0.000 2.481 13 V HA 0.299 4.418 4.120 -0.001 0.000 0.286 13 V C -0.152 175.825 176.094 -0.194 0.000 1.042 13 V CA -0.477 61.686 62.300 -0.229 0.000 0.928 13 V CB 1.387 32.863 31.823 -0.578 0.000 0.986 13 V HN 0.765 nan 8.190 nan 0.000 0.462 14 L N 4.537 125.621 121.223 -0.231 0.000 2.264 14 L HA 0.420 4.759 4.340 -0.001 0.000 0.287 14 L C 0.001 176.705 176.870 -0.276 0.000 1.039 14 L CA 0.302 54.988 54.840 -0.256 0.000 0.829 14 L CB 0.747 42.651 42.059 -0.258 0.000 1.211 14 L HN 0.736 nan 8.230 nan 0.000 0.427 15 W N 2.455 123.711 121.300 -0.073 0.000 2.640 15 W HA 0.187 4.846 4.660 -0.001 0.000 0.268 15 W C 0.359 176.847 176.519 -0.052 0.000 1.263 15 W CA -0.136 57.185 57.345 -0.040 0.000 1.344 15 W CB 0.444 29.884 29.460 -0.032 0.000 1.093 15 W HN 0.400 nan 8.180 nan 0.000 0.603 16 E N -0.626 119.642 120.200 0.113 0.000 2.390 16 E HA 0.167 4.516 4.350 -0.001 0.000 0.277 16 E C -0.943 175.622 176.600 -0.058 0.000 0.939 16 E CA -0.879 55.543 56.400 0.035 0.000 0.769 16 E CB 1.904 31.628 29.700 0.039 0.000 1.251 16 E HN -0.110 nan 8.360 nan 0.000 0.450 17 E N 1.462 121.627 120.200 -0.058 0.000 2.418 17 E HA 0.017 4.366 4.350 -0.001 0.000 0.261 17 E C -0.499 176.044 176.600 -0.094 0.000 1.070 17 E CA 0.165 56.511 56.400 -0.089 0.000 0.931 17 E CB 0.342 30.007 29.700 -0.058 0.000 0.954 17 E HN 0.417 nan 8.360 nan 0.000 0.439 18 K N 0.168 120.497 120.400 -0.120 0.000 3.160 18 K HA -0.175 4.144 4.320 -0.001 0.000 0.280 18 K C -0.549 175.982 176.600 -0.114 0.000 1.154 18 K CA 0.762 56.988 56.287 -0.101 0.000 0.822 18 K CB -0.661 31.805 32.500 -0.057 0.000 1.239 18 K HN 0.278 nan 8.250 nan 0.000 0.489 19 K N -0.042 120.257 120.400 -0.169 0.000 2.340 19 K HA 0.468 4.788 4.320 -0.001 0.000 0.244 19 K C -2.597 173.844 176.600 -0.265 0.000 0.973 19 K CA -2.310 53.883 56.287 -0.157 0.000 0.828 19 K CB 1.224 33.663 32.500 -0.102 0.000 1.226 19 K HN -0.250 nan 8.250 nan 0.000 0.437 20 P HA 0.104 nan 4.420 nan 0.000 0.269 20 P C -0.401 176.749 177.300 -0.250 0.000 1.215 20 P CA -0.031 62.948 63.100 -0.200 0.000 0.780 20 P CB 0.197 31.853 31.700 -0.073 0.000 0.898 21 F N 0.016 119.849 119.950 -0.195 0.000 2.553 21 F HA 0.138 4.665 4.527 -0.001 0.000 0.356 21 F C 1.506 177.249 175.800 -0.094 0.000 1.142 21 F CA 0.594 58.489 58.000 -0.175 0.000 1.322 21 F CB 0.224 39.060 39.000 -0.272 0.000 1.126 21 F HN 0.111 nan 8.300 nan 0.000 0.599 22 S N 4.209 120.007 115.700 0.164 0.000 2.448 22 S HA 0.461 4.930 4.470 -0.001 0.000 0.320 22 S C -0.537 174.124 174.600 0.102 0.000 1.071 22 S CA -0.856 57.437 58.200 0.156 0.000 1.113 22 S CB -0.155 63.241 63.200 0.326 0.000 0.972 22 S HN 0.403 nan 8.310 nan 0.000 0.465 23 I N 6.095 126.679 120.570 0.022 0.000 2.363 23 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 23 I C 0.526 176.678 176.117 0.059 0.000 1.075 23 I CA 0.277 61.564 61.300 -0.021 0.000 1.333 23 I CB -0.253 37.662 38.000 -0.142 0.000 1.415 23 I HN 0.810 nan 8.210 nan 0.000 0.502 24 E N 4.622 124.886 120.200 0.108 0.000 2.447 24 E HA 0.374 4.723 4.350 -0.001 0.000 0.279 24 E C -1.204 175.482 176.600 0.143 0.000 1.053 24 E CA -0.996 55.482 56.400 0.130 0.000 0.840 24 E CB 1.419 31.221 29.700 0.170 0.000 1.409 24 E HN 0.425 nan 8.360 nan 0.000 0.461 25 E N 1.080 121.361 120.200 0.134 0.000 2.344 25 E HA 0.305 4.654 4.350 -0.001 0.000 0.270 25 E C -0.440 176.241 176.600 0.135 0.000 1.021 25 E CA -0.597 55.881 56.400 0.130 0.000 0.887 25 E CB 1.153 30.918 29.700 0.108 0.000 0.997 25 E HN 0.441 nan 8.360 nan 0.000 0.429 26 V N 0.868 120.864 119.914 0.135 0.000 3.074 26 V HA 0.565 4.684 4.120 -0.001 0.000 0.314 26 V C -0.775 175.404 176.094 0.142 0.000 1.117 26 V CA -0.937 61.446 62.300 0.138 0.000 1.014 26 V CB 1.912 33.808 31.823 0.122 0.000 1.057 26 V HN 0.694 nan 8.190 nan 0.000 0.438 27 E N 1.267 121.553 120.200 0.144 0.000 2.151 27 E HA 0.631 4.980 4.350 -0.001 0.000 0.275 27 E C -1.411 175.268 176.600 0.133 0.000 0.936 27 E CA -0.743 55.722 56.400 0.108 0.000 0.777 27 E CB 2.346 32.091 29.700 0.076 0.000 1.108 27 E HN 0.601 nan 8.360 nan 0.000 0.401 28 V N 2.598 122.560 119.914 0.081 0.000 2.357 28 V HA 0.390 4.509 4.120 -0.001 0.000 0.284 28 V C 0.305 176.367 176.094 -0.053 0.000 1.018 28 V CA -0.747 61.569 62.300 0.026 0.000 0.841 28 V CB 1.173 33.041 31.823 0.075 0.000 0.991 28 V HN 0.808 nan 8.190 nan 0.000 0.437 29 A N 8.443 131.212 122.820 -0.084 0.000 2.406 29 A HA 0.651 4.971 4.320 -0.001 0.000 0.243 29 A C -2.091 175.446 177.584 -0.080 0.000 1.082 29 A CA -1.023 50.971 52.037 -0.071 0.000 0.786 29 A CB -0.096 18.866 19.000 -0.063 0.000 1.029 29 A HN 0.641 nan 8.150 nan 0.000 0.495 30 P HA 0.243 nan 4.420 nan 0.000 0.274 30 P C -2.729 174.536 177.300 -0.058 0.000 1.237 30 P CA -1.349 61.714 63.100 -0.062 0.000 0.793 30 P CB -0.321 31.347 31.700 -0.054 0.000 0.977 31 P HA 0.158 nan 4.420 nan 0.000 0.271 31 P C -0.041 177.229 177.300 -0.050 0.000 1.216 31 P CA 0.233 63.303 63.100 -0.049 0.000 0.771 31 P CB 0.812 32.489 31.700 -0.039 0.000 0.864 32 K N 1.568 121.939 120.400 -0.048 0.000 2.440 32 K HA 0.508 4.827 4.320 -0.001 0.000 0.252 32 K C 0.555 177.123 176.600 -0.054 0.000 1.044 32 K CA -0.759 55.501 56.287 -0.045 0.000 0.962 32 K CB 0.217 32.696 32.500 -0.035 0.000 1.269 32 K HN 0.484 nan 8.250 nan 0.000 0.505 33 A N 0.781 123.566 122.820 -0.057 0.000 2.565 33 A HA 0.001 4.320 4.320 -0.001 0.000 0.237 33 A C -0.458 177.092 177.584 -0.056 0.000 1.053 33 A CA 0.407 52.370 52.037 -0.123 0.000 0.755 33 A CB -0.814 18.139 19.000 -0.079 0.000 0.980 33 A HN 0.906 nan 8.150 nan 0.000 0.506 34 H N -0.658 118.396 119.070 -0.028 0.000 2.861 34 H HA -0.164 4.391 4.556 -0.001 0.000 0.289 34 H C -0.053 175.254 175.328 -0.034 0.000 1.176 34 H CA 1.541 57.572 56.048 -0.029 0.000 1.146 34 H CB -1.536 28.209 29.762 -0.030 0.000 1.330 34 H HN 0.849 nan 8.280 nan 0.000 0.379 35 E N -0.234 119.975 120.200 0.014 0.000 2.299 35 E HA 0.684 5.034 4.350 -0.001 0.000 0.265 35 E C -0.559 176.033 176.600 -0.013 0.000 0.911 35 E CA -1.136 55.262 56.400 -0.003 0.000 0.789 35 E CB 3.061 32.746 29.700 -0.025 0.000 1.246 35 E HN -0.010 nan 8.360 nan 0.000 0.427 36 V N 1.615 121.524 119.914 -0.008 0.000 2.577 36 V HA 0.387 4.506 4.120 -0.001 0.000 0.303 36 V C -0.589 175.507 176.094 0.004 0.000 1.042 36 V CA -0.783 61.515 62.300 -0.003 0.000 0.872 36 V CB 1.809 33.633 31.823 0.002 0.000 0.998 36 V HN 0.541 nan 8.190 nan 0.000 0.423 37 R N 4.339 124.846 120.500 0.011 0.000 2.294 37 R HA 0.763 5.103 4.340 -0.001 0.000 0.319 37 R C -1.270 175.069 176.300 0.066 0.000 0.984 37 R CA -0.402 55.722 56.100 0.039 0.000 0.861 37 R CB 1.015 31.334 30.300 0.032 0.000 1.104 37 R HN 0.724 nan 8.270 nan 0.000 0.451 38 I N 3.621 124.232 120.570 0.069 0.000 2.465 38 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 38 I C -0.292 175.781 176.117 -0.073 0.000 1.014 38 I CA -0.883 60.419 61.300 0.004 0.000 1.093 38 I CB 2.063 40.040 38.000 -0.038 0.000 1.267 38 I HN 0.458 nan 8.210 nan 0.000 0.431 39 K N 6.255 126.538 120.400 -0.194 0.000 2.284 39 K HA 0.336 4.655 4.320 -0.001 0.000 0.287 39 K C -0.396 175.897 176.600 -0.510 0.000 1.081 39 K CA -0.677 55.241 56.287 -0.615 0.000 0.910 39 K CB 0.753 32.968 32.500 -0.475 0.000 1.088 39 K HN 0.462 nan 8.250 nan 0.000 0.478 40 M N 4.205 123.371 119.600 -0.724 0.000 2.245 40 M HA -0.003 4.476 4.480 -0.001 0.000 0.344 40 M C 0.183 176.140 176.300 -0.572 0.000 1.170 40 M CA 0.399 55.245 55.300 -0.756 0.000 1.135 40 M CB 1.407 33.179 32.600 -1.381 0.000 1.574 40 M HN 0.543 nan 8.290 nan 0.000 0.452 41 V N 2.219 122.009 119.914 -0.208 0.000 3.090 41 V HA 0.548 4.667 4.120 -0.001 0.000 0.237 41 V C 0.089 176.341 176.094 0.265 0.000 1.209 41 V CA 0.728 63.051 62.300 0.038 0.000 1.209 41 V CB 0.428 32.248 31.823 -0.004 0.000 0.971 41 V HN 0.900 nan 8.190 nan 0.000 0.477 42 A N -0.877 122.082 122.820 0.232 0.000 2.547 42 A HA 0.741 5.061 4.320 -0.001 0.000 0.297 42 A C -0.738 176.999 177.584 0.255 0.000 1.056 42 A CA -0.155 52.024 52.037 0.237 0.000 0.688 42 A CB 2.078 21.138 19.000 0.099 0.000 1.282 42 A HN 0.028 nan 8.150 nan 0.000 0.400 43 T N 0.467 115.175 114.554 0.257 0.000 2.952 43 T HA 0.649 4.998 4.350 -0.001 0.000 0.305 43 T C 0.183 174.974 174.700 0.151 0.000 1.064 43 T CA 0.336 62.578 62.100 0.236 0.000 1.008 43 T CB 1.233 70.355 68.868 0.424 0.000 1.078 43 T HN 1.612 nan 8.240 nan 0.000 0.459 44 G N 2.846 111.704 108.800 0.097 0.000 2.448 44 G HA2 0.612 4.571 3.960 -0.001 0.000 0.285 44 G HA3 0.612 4.571 3.960 -0.001 0.000 0.285 44 G C -0.380 174.558 174.900 0.063 0.000 1.176 44 G CA -0.675 44.450 45.100 0.042 0.000 0.852 44 G HN 0.834 nan 8.290 nan 0.000 0.530 45 I N 1.143 121.689 120.570 -0.041 0.000 2.291 45 I HA 0.182 4.351 4.170 -0.001 0.000 0.290 45 I C 0.378 176.419 176.117 -0.127 0.000 1.050 45 I CA -0.406 60.804 61.300 -0.151 0.000 1.245 45 I CB 0.838 38.533 38.000 -0.507 0.000 1.405 45 I HN 0.345 nan 8.210 nan 0.000 0.478 46 C N 6.244 125.532 119.300 -0.019 0.000 2.364 46 C HA 0.363 4.822 4.460 -0.001 0.000 0.356 46 C C 2.036 177.042 174.990 0.027 0.000 1.201 46 C CA -0.615 58.420 59.018 0.028 0.000 2.227 46 C CB 1.304 29.111 27.740 0.112 0.000 2.387 46 C HN 0.945 nan 8.230 nan 0.000 0.546 47 R N 2.224 122.702 120.500 -0.037 0.000 2.159 47 R HA -0.069 4.271 4.340 -0.001 0.000 0.237 47 R C 2.083 178.186 176.300 -0.329 0.000 1.131 47 R CA 2.362 58.363 56.100 -0.166 0.000 0.982 47 R CB -0.650 29.538 30.300 -0.188 0.000 0.868 47 R HN 0.834 nan 8.270 nan 0.000 0.453 48 S N 0.610 116.241 115.700 -0.115 0.000 2.419 48 S HA -0.092 4.377 4.470 -0.001 0.000 0.233 48 S C 1.082 175.771 174.600 0.149 0.000 1.016 48 S CA 1.295 59.485 58.200 -0.016 0.000 0.974 48 S CB -0.206 62.993 63.200 -0.002 0.000 0.786 48 S HN 0.450 nan 8.310 nan 0.000 0.492 49 D N 1.155 121.733 120.400 0.298 0.000 2.144 49 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 49 D C 1.598 178.163 176.300 0.441 0.000 0.978 49 D CA 1.041 55.275 54.000 0.389 0.000 0.833 49 D CB -0.365 40.846 40.800 0.684 0.000 0.961 49 D HN 0.381 nan 8.370 nan 0.000 0.470 50 D N -0.027 120.652 120.400 0.466 0.000 2.178 50 D HA -0.171 4.468 4.640 -0.001 0.000 0.202 50 D C 1.825 178.261 176.300 0.227 0.000 0.974 50 D CA 0.974 55.217 54.000 0.404 0.000 0.841 50 D CB 0.092 41.086 40.800 0.323 0.000 0.953 50 D HN 0.111 nan 8.370 nan 0.000 0.478 51 H N -0.568 118.588 119.070 0.144 0.000 2.421 51 H HA -0.043 4.513 4.556 -0.001 0.000 0.298 51 H C 2.257 177.594 175.328 0.015 0.000 1.087 51 H CA 0.888 56.978 56.048 0.071 0.000 1.330 51 H CB -0.471 29.332 29.762 0.069 0.000 1.388 51 H HN 0.136 nan 8.280 nan 0.000 0.526 52 V N 0.218 120.188 119.914 0.095 0.000 2.307 52 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 52 V C 2.685 178.733 176.094 -0.077 0.000 1.045 52 V CA 1.325 63.587 62.300 -0.065 0.000 1.024 52 V CB -0.672 30.975 31.823 -0.294 0.000 0.651 52 V HN 0.205 nan 8.190 nan 0.000 0.449 53 V N 1.111 120.977 119.914 -0.080 0.000 2.332 53 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 53 V C 2.538 178.584 176.094 -0.081 0.000 1.055 53 V CA 2.347 64.547 62.300 -0.166 0.000 1.038 53 V CB -0.887 30.782 31.823 -0.256 0.000 0.651 53 V HN 0.754 nan 8.190 nan 0.000 0.450 54 S N -0.378 115.324 115.700 0.004 0.000 2.562 54 S HA 0.245 4.714 4.470 -0.001 0.000 0.221 54 S C 1.713 176.315 174.600 0.004 0.000 0.975 54 S CA 0.806 59.018 58.200 0.020 0.000 0.918 54 S CB 0.476 63.725 63.200 0.081 0.000 0.772 54 S HN 1.203 nan 8.310 nan 0.000 0.531 55 G N 0.405 109.204 108.800 -0.003 0.000 2.179 55 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 55 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 55 G C 0.803 175.692 174.900 -0.017 0.000 0.977 55 G CA 0.650 45.743 45.100 -0.013 0.000 0.641 55 G HN 0.491 nan 8.290 nan 0.000 0.533 56 T N -0.508 114.034 114.554 -0.020 0.000 2.708 56 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 56 T C 0.992 175.635 174.700 -0.094 0.000 1.037 56 T CA 1.530 63.566 62.100 -0.107 0.000 1.146 56 T CB 0.002 68.711 68.868 -0.265 0.000 0.865 56 T HN 0.482 nan 8.240 nan 0.000 0.435 57 L N 2.325 123.544 121.223 -0.006 0.000 2.280 57 L HA 0.487 4.826 4.340 -0.001 0.000 0.287 57 L C -0.833 176.066 176.870 0.049 0.000 1.023 57 L CA -0.523 54.344 54.840 0.046 0.000 0.819 57 L CB 1.161 43.311 42.059 0.151 0.000 1.212 57 L HN -0.149 nan 8.230 nan 0.000 0.420 58 V N 4.730 124.667 119.914 0.038 0.000 2.461 58 V HA 0.575 4.694 4.120 -0.001 0.000 0.275 58 V C 0.336 176.463 176.094 0.055 0.000 1.047 58 V CA -0.059 62.258 62.300 0.027 0.000 0.955 58 V CB 1.152 32.981 31.823 0.010 0.000 0.988 58 V HN 0.891 nan 8.190 nan 0.000 0.471 59 T N 6.150 120.724 114.554 0.033 0.000 2.932 59 T HA 0.481 4.830 4.350 -0.001 0.000 0.318 59 T C -2.949 171.714 174.700 -0.062 0.000 1.265 59 T CA -1.195 60.932 62.100 0.045 0.000 1.036 59 T CB 2.120 71.112 68.868 0.205 0.000 1.209 59 T HN 0.414 nan 8.240 nan 0.000 0.484 60 P HA 0.311 nan 4.420 nan 0.000 0.265 60 P C -0.797 176.298 177.300 -0.342 0.000 1.193 60 P CA -0.118 62.746 63.100 -0.393 0.000 0.765 60 P CB 0.325 31.503 31.700 -0.871 0.000 0.823 61 L N 4.541 125.677 121.223 -0.145 0.000 2.322 61 L HA 0.579 4.918 4.340 -0.001 0.000 0.269 61 L C -1.923 175.068 176.870 0.202 0.000 1.012 61 L CA -2.325 52.527 54.840 0.020 0.000 0.815 61 L CB 1.435 43.496 42.059 0.003 0.000 1.295 61 L HN 0.256 nan 8.230 nan 0.000 0.438 62 P HA 0.260 nan 4.420 nan 0.000 0.274 62 P C -1.083 176.228 177.300 0.019 0.000 1.237 62 P CA -0.251 62.861 63.100 0.018 0.000 0.793 62 P CB 2.268 33.872 31.700 -0.161 0.000 0.977 63 V N 1.822 121.664 119.914 -0.120 0.000 3.087 63 V HA 0.418 4.537 4.120 -0.001 0.000 0.306 63 V C -0.909 175.095 176.094 -0.150 0.000 1.187 63 V CA -1.067 61.200 62.300 -0.055 0.000 0.999 63 V CB 2.208 34.025 31.823 -0.009 0.000 1.049 63 V HN 0.343 nan 8.190 nan 0.000 0.431 64 I N 5.600 126.063 120.570 -0.178 0.000 2.297 64 I HA 0.599 4.768 4.170 -0.001 0.000 0.291 64 I C 0.775 176.865 176.117 -0.045 0.000 1.033 64 I CA 0.055 61.241 61.300 -0.190 0.000 1.253 64 I CB 1.308 38.971 38.000 -0.562 0.000 1.396 64 I HN 0.832 nan 8.210 nan 0.000 0.476 65 A N 4.935 127.747 122.820 -0.013 0.000 2.529 65 A HA 0.878 5.197 4.320 -0.001 0.000 0.269 65 A C 0.551 177.792 177.584 -0.573 0.000 1.509 65 A CA 0.083 51.994 52.037 -0.211 0.000 0.857 65 A CB -0.073 18.779 19.000 -0.246 0.000 1.531 65 A HN 0.991 nan 8.150 nan 0.000 0.541 66 G N -1.752 106.458 108.800 -0.984 0.000 3.190 66 G HA2 0.216 4.175 3.960 -0.001 0.000 0.686 66 G HA3 0.216 4.175 3.960 -0.001 0.000 0.686 66 G C -0.245 174.564 174.900 -0.151 0.000 1.033 66 G CA 0.416 44.725 45.100 -1.319 0.000 0.797 66 G HN 2.245 nan 8.290 nan 0.000 0.567 67 H N 0.066 119.063 119.070 -0.123 0.000 3.854 67 H HA 0.275 4.830 4.556 -0.001 0.000 0.264 67 H C 0.190 175.555 175.328 0.062 0.000 1.170 67 H CA 0.496 56.539 56.048 -0.008 0.000 1.167 67 H CB 0.695 30.403 29.762 -0.090 0.000 1.558 67 H HN 0.632 nan 8.280 nan 0.000 0.751 68 E N 1.637 121.593 120.200 -0.408 0.000 2.101 68 E HA 0.635 4.984 4.350 -0.001 0.000 0.260 68 E C -1.153 175.428 176.600 -0.031 0.000 0.897 68 E CA -0.566 55.727 56.400 -0.179 0.000 0.744 68 E CB 0.851 30.385 29.700 -0.277 0.000 1.140 68 E HN 0.495 nan 8.360 nan 0.000 0.419 69 A N 2.712 125.546 122.820 0.024 0.000 2.586 69 A HA 0.892 5.212 4.320 -0.001 0.000 0.290 69 A C -1.666 175.934 177.584 0.027 0.000 1.086 69 A CA -0.201 51.862 52.037 0.044 0.000 0.665 69 A CB 1.555 20.583 19.000 0.046 0.000 1.279 69 A HN 0.625 nan 8.150 nan 0.000 0.423 70 A N -0.839 121.991 122.820 0.017 0.000 2.549 70 A HA 0.974 5.293 4.320 -0.001 0.000 0.297 70 A C -0.105 177.455 177.584 -0.041 0.000 1.061 70 A CA 0.107 52.140 52.037 -0.007 0.000 0.690 70 A CB 1.418 20.418 19.000 -0.000 0.000 1.287 70 A HN 2.566 nan 8.150 nan 0.000 0.402 71 G N -0.459 108.307 108.800 -0.057 0.000 2.706 71 G HA2 0.616 4.575 3.960 -0.001 0.000 0.307 71 G HA3 0.616 4.575 3.960 -0.001 0.000 0.307 71 G C -1.683 173.175 174.900 -0.070 0.000 1.307 71 G CA -0.531 44.510 45.100 -0.099 0.000 0.790 71 G HN 0.784 nan 8.290 nan 0.000 0.503 72 I N 0.477 120.996 120.570 -0.085 0.000 2.465 72 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 72 I C -0.049 176.047 176.117 -0.035 0.000 1.014 72 I CA -1.037 60.234 61.300 -0.049 0.000 1.093 72 I CB 2.349 40.325 38.000 -0.041 0.000 1.267 72 I HN 0.152 nan 8.210 nan 0.000 0.431 73 V N 5.959 125.865 119.914 -0.014 0.000 2.493 73 V HA -0.035 4.084 4.120 -0.001 0.000 0.292 73 V C 1.313 177.421 176.094 0.022 0.000 1.016 73 V CA 0.357 62.659 62.300 0.003 0.000 1.097 73 V CB 0.729 32.553 31.823 0.002 0.000 0.947 73 V HN 0.863 nan 8.190 nan 0.000 0.479 74 E N 3.542 123.774 120.200 0.054 0.000 2.102 74 E HA -0.002 4.347 4.350 -0.001 0.000 0.190 74 E C 0.718 177.342 176.600 0.041 0.000 0.971 74 E CA 1.132 57.583 56.400 0.085 0.000 0.821 74 E CB 0.707 30.526 29.700 0.199 0.000 0.777 74 E HN 0.842 nan 8.360 nan 0.000 0.460 75 S N -0.299 115.417 115.700 0.027 0.000 2.588 75 S HA 0.569 5.039 4.470 -0.001 0.000 0.269 75 S C -0.434 174.163 174.600 -0.006 0.000 1.157 75 S CA -0.903 57.299 58.200 0.003 0.000 0.824 75 S CB 1.100 64.294 63.200 -0.010 0.000 1.126 75 S HN 0.254 nan 8.310 nan 0.000 0.464 76 I N -0.829 119.731 120.570 -0.017 0.000 2.689 76 I HA 0.922 5.091 4.170 -0.001 0.000 0.299 76 I C 0.387 176.477 176.117 -0.044 0.000 1.059 76 I CA -1.069 60.215 61.300 -0.027 0.000 1.055 76 I CB 1.598 39.584 38.000 -0.025 0.000 1.243 76 I HN 0.862 nan 8.210 nan 0.000 0.425 77 G N 2.523 111.288 108.800 -0.058 0.000 2.580 77 G HA2 0.247 4.206 3.960 -0.001 0.000 0.278 77 G HA3 0.247 4.206 3.960 -0.001 0.000 0.278 77 G C -0.606 174.219 174.900 -0.125 0.000 1.212 77 G CA -0.582 44.468 45.100 -0.083 0.000 0.939 77 G HN 0.901 nan 8.290 nan 0.000 0.513 78 E N -0.753 119.358 120.200 -0.148 0.000 2.465 78 E HA 0.335 4.684 4.350 -0.001 0.000 0.260 78 E C 1.353 177.749 176.600 -0.340 0.000 0.980 78 E CA 1.079 57.370 56.400 -0.181 0.000 0.927 78 E CB -0.024 29.587 29.700 -0.147 0.000 0.934 78 E HN 1.048 nan 8.360 nan 0.000 0.459 79 G N 2.740 111.381 108.800 -0.264 0.000 2.199 79 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.254 79 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.254 79 G C 0.209 175.002 174.900 -0.178 0.000 0.982 79 G CA 0.057 44.972 45.100 -0.308 0.000 0.632 79 G HN 0.558 nan 8.290 nan 0.000 0.529 80 V N 2.022 121.850 119.914 -0.144 0.000 2.585 80 V HA 0.419 4.538 4.120 -0.001 0.000 0.296 80 V C 1.697 177.794 176.094 0.005 0.000 1.035 80 V CA 1.577 63.869 62.300 -0.014 0.000 1.084 80 V CB 1.227 33.036 31.823 -0.024 0.000 0.953 80 V HN 0.801 nan 8.190 nan 0.000 0.483 81 T N -1.228 113.347 114.554 0.035 0.000 2.975 81 T HA -0.020 4.330 4.350 -0.001 0.000 0.261 81 T C 1.269 175.980 174.700 0.018 0.000 0.984 81 T CA 0.509 62.623 62.100 0.024 0.000 0.911 81 T CB 0.199 69.087 68.868 0.033 0.000 1.127 81 T HN 0.705 nan 8.240 nan 0.000 0.514 82 T N 0.646 115.213 114.554 0.021 0.000 3.044 82 T HA 0.463 4.813 4.350 -0.001 0.000 0.250 82 T C 0.544 175.250 174.700 0.010 0.000 1.081 82 T CA 0.331 62.440 62.100 0.015 0.000 1.040 82 T CB -0.176 68.702 68.868 0.016 0.000 0.962 82 T HN 0.610 nan 8.240 nan 0.000 0.506 83 V N -1.981 117.938 119.914 0.008 0.000 3.114 83 V HA 0.913 5.032 4.120 -0.001 0.000 0.308 83 V C -1.578 174.517 176.094 0.001 0.000 1.168 83 V CA -1.467 60.835 62.300 0.004 0.000 1.015 83 V CB 2.446 34.271 31.823 0.003 0.000 1.050 83 V HN 0.038 nan 8.190 nan 0.000 0.433 84 R N 0.846 121.347 120.500 0.000 0.000 2.837 84 R HA 0.674 5.013 4.340 -0.001 0.000 0.271 84 R C -3.106 173.194 176.300 -0.000 0.000 0.993 84 R CA -2.602 53.497 56.100 -0.002 0.000 0.931 84 R CB 1.419 31.718 30.300 -0.002 0.000 1.206 84 R HN 0.550 nan 8.270 nan 0.000 0.474 85 P HA 0.037 nan 4.420 nan 0.000 0.262 85 P C 0.663 177.965 177.300 0.004 0.000 1.182 85 P CA 1.287 64.389 63.100 0.004 0.000 0.761 85 P CB 0.357 32.059 31.700 0.004 0.000 0.795 86 G N 1.966 110.769 108.800 0.005 0.000 2.213 86 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.236 86 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.236 86 G C -0.007 174.892 174.900 -0.000 0.000 0.991 86 G CA -0.311 44.791 45.100 0.003 0.000 0.629 86 G HN 0.499 nan 8.290 nan 0.000 0.517 87 D N 1.502 121.901 120.400 -0.001 0.000 2.414 87 D HA 0.380 5.019 4.640 -0.001 0.000 0.242 87 D C 0.793 177.090 176.300 -0.005 0.000 1.129 87 D CA 0.318 54.317 54.000 -0.002 0.000 0.885 87 D CB 0.673 41.472 40.800 -0.000 0.000 1.198 87 D HN 0.348 nan 8.370 nan 0.000 0.437 88 K N 0.734 121.132 120.400 -0.004 0.000 2.322 88 K HA 0.379 4.698 4.320 -0.001 0.000 0.283 88 K C -0.232 176.365 176.600 -0.005 0.000 1.042 88 K CA -0.514 55.769 56.287 -0.006 0.000 0.958 88 K CB 0.981 33.480 32.500 -0.001 0.000 0.984 88 K HN 0.258 nan 8.250 nan 0.000 0.473 89 V N 0.270 120.179 119.914 -0.010 0.000 3.049 89 V HA 0.588 4.707 4.120 -0.001 0.000 0.309 89 V C -0.725 175.365 176.094 -0.006 0.000 1.148 89 V CA -1.108 61.188 62.300 -0.006 0.000 0.990 89 V CB 1.769 33.586 31.823 -0.009 0.000 1.039 89 V HN 0.613 nan 8.190 nan 0.000 0.430 90 I N 3.324 123.895 120.570 0.001 0.000 2.389 90 I HA 0.521 4.690 4.170 -0.001 0.000 0.288 90 I C -2.515 173.601 176.117 -0.002 0.000 0.999 90 I CA -2.171 59.133 61.300 0.007 0.000 1.129 90 I CB 2.774 40.790 38.000 0.026 0.000 1.288 90 I HN 0.491 nan 8.210 nan 0.000 0.444 91 P HA 0.193 nan 4.420 nan 0.000 0.271 91 P C -1.036 176.244 177.300 -0.033 0.000 1.218 91 P CA -0.087 63.011 63.100 -0.003 0.000 0.780 91 P CB 0.510 32.224 31.700 0.024 0.000 0.901 92 L N 3.628 124.801 121.223 -0.084 0.000 2.295 92 L HA 0.362 4.702 4.340 -0.001 0.000 0.281 92 L C 1.260 177.991 176.870 -0.231 0.000 1.018 92 L CA -0.629 54.067 54.840 -0.240 0.000 0.841 92 L CB 0.570 42.487 42.059 -0.236 0.000 1.218 92 L HN 0.399 nan 8.230 nan 0.000 0.424 93 F N 0.029 119.834 119.950 -0.242 0.000 2.502 93 F HA 0.093 4.620 4.527 -0.001 0.000 0.298 93 F C 0.764 176.445 175.800 -0.199 0.000 1.111 93 F CA -0.066 57.806 58.000 -0.213 0.000 1.445 93 F CB -0.389 38.486 39.000 -0.208 0.000 1.081 93 F HN 0.240 nan 8.300 nan 0.000 0.558 94 T N 4.394 118.478 114.554 -0.783 0.000 2.756 94 T HA 0.371 4.721 4.350 -0.001 0.000 0.290 94 T C -2.517 172.011 174.700 -0.287 0.000 0.985 94 T CA -1.500 60.355 62.100 -0.407 0.000 0.955 94 T CB 1.590 70.189 68.868 -0.449 0.000 0.930 94 T HN -0.111 nan 8.240 nan 0.000 0.451 95 P HA 0.234 nan 4.420 nan 0.000 0.274 95 P C -0.732 176.513 177.300 -0.092 0.000 1.256 95 P CA -0.605 62.420 63.100 -0.126 0.000 0.795 95 P CB 0.653 32.290 31.700 -0.105 0.000 1.038 96 Q N 0.270 120.031 119.800 -0.065 0.000 2.771 96 Q HA 0.231 4.571 4.340 -0.001 0.000 0.247 96 Q C 0.679 176.657 176.000 -0.036 0.000 0.986 96 Q CA -0.438 55.345 55.803 -0.033 0.000 0.713 96 Q CB -0.027 28.708 28.738 -0.005 0.000 1.241 96 Q HN 0.630 nan 8.270 nan 0.000 0.488 97 C N 0.836 120.107 119.300 -0.047 0.000 2.432 97 C HA 0.272 4.732 4.460 -0.001 0.000 0.282 97 C C 1.686 176.654 174.990 -0.037 0.000 1.388 97 C CA 0.841 59.829 59.018 -0.051 0.000 1.777 97 C CB -1.124 26.578 27.740 -0.063 0.000 1.882 97 C HN 1.041 nan 8.230 nan 0.000 0.520 98 G N 0.588 109.375 108.800 -0.022 0.000 2.184 98 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.264 98 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.264 98 G C 0.862 175.756 174.900 -0.012 0.000 0.975 98 G CA 0.929 46.023 45.100 -0.010 0.000 0.642 98 G HN 0.648 nan 8.290 nan 0.000 0.536 99 K N -0.720 119.667 120.400 -0.021 0.000 2.435 99 K HA 0.280 4.599 4.320 -0.001 0.000 0.199 99 K C 1.734 178.323 176.600 -0.018 0.000 1.153 99 K CA 0.481 56.755 56.287 -0.022 0.000 0.974 99 K CB 0.499 32.978 32.500 -0.035 0.000 0.997 99 K HN 0.684 nan 8.250 nan 0.000 0.547 100 C N -0.203 119.085 119.300 -0.021 0.000 2.470 100 C HA 0.379 4.838 4.460 -0.001 0.000 0.350 100 C C 1.715 176.705 174.990 0.001 0.000 1.341 100 C CA -0.814 58.191 59.018 -0.021 0.000 2.440 100 C CB 1.208 28.922 27.740 -0.042 0.000 2.295 100 C HN 0.403 nan 8.230 nan 0.000 0.645 101 R N 0.100 120.603 120.500 0.005 0.000 2.120 101 R HA -0.042 4.297 4.340 -0.001 0.000 0.234 101 R C 1.869 178.206 176.300 0.061 0.000 1.123 101 R CA 1.657 57.777 56.100 0.033 0.000 0.975 101 R CB -0.274 30.043 30.300 0.027 0.000 0.866 101 R HN 0.797 nan 8.270 nan 0.000 0.446 102 V N -0.451 119.481 119.914 0.030 0.000 2.307 102 V HA -0.301 3.818 4.120 -0.001 0.000 0.245 102 V C 2.376 178.513 176.094 0.073 0.000 1.045 102 V CA 1.615 63.940 62.300 0.041 0.000 1.024 102 V CB -0.428 31.399 31.823 0.007 0.000 0.651 102 V HN 0.502 nan 8.190 nan 0.000 0.449 103 C N -0.131 119.193 119.300 0.041 0.000 2.422 103 C HA -0.133 4.327 4.460 -0.001 0.000 0.279 103 C C 2.668 177.693 174.990 0.059 0.000 1.305 103 C CA 0.907 59.952 59.018 0.044 0.000 1.757 103 C CB -1.046 26.703 27.740 0.014 0.000 1.962 103 C HN 0.516 nan 8.230 nan 0.000 0.499 104 K N -0.758 119.678 120.400 0.060 0.000 2.366 104 K HA -0.028 4.291 4.320 -0.001 0.000 0.198 104 K C 0.829 177.472 176.600 0.072 0.000 1.044 104 K CA 0.272 56.590 56.287 0.053 0.000 0.973 104 K CB -0.145 32.376 32.500 0.036 0.000 0.767 104 K HN 0.606 nan 8.250 nan 0.000 0.475 105 H N 1.289 120.369 119.070 0.016 0.000 2.610 105 H HA 0.067 4.622 4.556 -0.001 0.000 0.336 105 H C -2.064 173.278 175.328 0.024 0.000 1.087 105 H CA -1.910 54.149 56.048 0.019 0.000 1.405 105 H CB 1.766 31.540 29.762 0.021 0.000 1.460 105 H HN -0.167 nan 8.280 nan 0.000 0.538 106 P HA -0.105 nan 4.420 nan 0.000 0.219 106 P C 0.554 177.950 177.300 0.160 0.000 1.146 106 P CA 1.137 64.254 63.100 0.028 0.000 0.808 106 P CB 0.516 32.176 31.700 -0.067 0.000 0.779 107 E N -1.220 119.214 120.200 0.389 0.000 2.498 107 E HA 0.204 4.553 4.350 -0.001 0.000 0.203 107 E C 1.165 177.853 176.600 0.147 0.000 1.013 107 E CA 0.096 56.638 56.400 0.235 0.000 0.927 107 E CB 0.152 29.977 29.700 0.209 0.000 1.012 107 E HN 0.117 nan 8.360 nan 0.000 0.482 108 G N 2.207 111.109 108.800 0.169 0.000 2.420 108 G HA2 0.249 4.208 3.960 -0.001 0.000 0.284 108 G HA3 0.249 4.208 3.960 -0.001 0.000 0.284 108 G C 0.531 175.489 174.900 0.097 0.000 1.177 108 G CA -0.361 44.769 45.100 0.050 0.000 0.841 108 G HN 0.113 nan 8.290 nan 0.000 0.527 109 N N 0.197 118.964 118.700 0.112 0.000 2.067 109 N HA 0.012 4.751 4.740 -0.001 0.000 0.227 109 N C -0.189 175.436 175.510 0.191 0.000 1.348 109 N CA -0.429 52.707 53.050 0.142 0.000 0.879 109 N CB 0.294 38.879 38.487 0.162 0.000 1.109 109 N HN 0.286 nan 8.380 nan 0.000 0.501 110 F N 3.472 123.425 119.950 0.006 0.000 2.661 110 F HA 0.328 4.854 4.527 -0.001 0.000 0.356 110 F C 0.583 176.374 175.800 -0.014 0.000 1.244 110 F CA -1.671 56.327 58.000 -0.003 0.000 1.290 110 F CB -0.885 38.112 39.000 -0.005 0.000 1.677 110 F HN 0.115 nan 8.300 nan 0.000 0.649 111 C N 5.148 124.393 119.300 -0.092 0.000 2.502 111 C HA -0.032 4.427 4.460 -0.001 0.000 0.404 111 C C 2.059 176.859 174.990 -0.318 0.000 1.409 111 C CA -0.278 58.645 59.018 -0.159 0.000 1.648 111 C CB -0.630 27.043 27.740 -0.111 0.000 2.571 111 C HN 0.858 nan 8.230 nan 0.000 0.601 112 L N 4.276 125.362 121.223 -0.228 0.000 2.456 112 L HA -0.037 4.302 4.340 -0.001 0.000 0.224 112 L C 2.146 178.886 176.870 -0.216 0.000 1.148 112 L CA 0.988 55.685 54.840 -0.240 0.000 0.825 112 L CB -0.521 41.453 42.059 -0.141 0.000 0.937 112 L HN 0.699 nan 8.230 nan 0.000 0.450 113 K N 0.801 121.090 120.400 -0.185 0.000 2.487 113 K HA 0.032 4.351 4.320 -0.001 0.000 0.192 113 K C 0.313 176.815 176.600 -0.164 0.000 1.027 113 K CA -0.082 56.117 56.287 -0.147 0.000 1.054 113 K CB -0.775 31.657 32.500 -0.112 0.000 0.824 113 K HN 0.516 nan 8.250 nan 0.000 0.510 114 N N 0.734 119.283 118.700 -0.251 0.000 2.344 114 N HA -0.107 4.632 4.740 -0.001 0.000 0.236 114 N C 0.079 175.511 175.510 -0.130 0.000 1.279 114 N CA 0.138 53.060 53.050 -0.214 0.000 0.882 114 N CB 0.496 38.758 38.487 -0.375 0.000 1.110 114 N HN -0.205 nan 8.380 nan 0.000 0.436 115 D N -0.043 120.322 120.400 -0.059 0.000 2.463 115 D HA 0.119 4.758 4.640 -0.001 0.000 0.224 115 D C 0.434 176.744 176.300 0.017 0.000 1.174 115 D CA -0.290 53.696 54.000 -0.023 0.000 0.829 115 D CB -0.034 40.757 40.800 -0.015 0.000 0.993 115 D HN 0.555 nan 8.370 nan 0.000 0.497 116 L N -0.677 120.586 121.223 0.066 0.000 2.286 116 L HA 0.225 4.564 4.340 -0.001 0.000 0.203 116 L C 1.971 178.937 176.870 0.160 0.000 1.068 116 L CA 1.089 56.015 54.840 0.144 0.000 0.811 116 L CB -0.421 41.813 42.059 0.292 0.000 0.989 116 L HN -0.107 nan 8.230 nan 0.000 0.467 117 S N -0.339 115.474 115.700 0.188 0.000 2.356 117 S HA -0.012 4.457 4.470 -0.001 0.000 0.223 117 S C 1.053 175.699 174.600 0.076 0.000 1.032 117 S CA 1.469 59.763 58.200 0.158 0.000 1.005 117 S CB -0.204 63.082 63.200 0.143 0.000 0.867 117 S HN 0.338 nan 8.310 nan 0.000 0.449 118 M N 1.557 121.184 119.600 0.045 0.000 2.067 118 M HA 0.286 4.765 4.480 -0.001 0.000 0.214 118 M C -2.945 173.371 176.300 0.027 0.000 0.891 118 M CA -1.663 53.654 55.300 0.029 0.000 0.697 118 M CB 1.825 34.434 32.600 0.016 0.000 1.616 118 M HN -0.112 nan 8.290 nan 0.000 0.354 119 P HA 0.137 nan 4.420 nan 0.000 0.267 119 P C -0.044 177.276 177.300 0.034 0.000 1.209 119 P CA 0.137 63.262 63.100 0.042 0.000 0.763 119 P CB 0.834 32.570 31.700 0.059 0.000 0.816 120 R N 2.135 122.664 120.500 0.049 0.000 2.225 120 R HA 0.183 4.522 4.340 -0.001 0.000 0.194 120 R C 1.132 177.519 176.300 0.144 0.000 0.957 120 R CA 0.541 56.685 56.100 0.074 0.000 1.042 120 R CB -0.086 30.255 30.300 0.067 0.000 1.004 120 R HN 0.764 nan 8.270 nan 0.000 0.509 121 G N 2.385 111.280 108.800 0.159 0.000 2.272 121 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.280 121 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.280 121 G C 0.097 175.226 174.900 0.382 0.000 1.067 121 G CA 0.822 46.098 45.100 0.294 0.000 0.902 121 G HN 0.466 nan 8.290 nan 0.000 0.500 122 T N -3.491 111.176 114.554 0.187 0.000 2.831 122 T HA 0.801 5.150 4.350 -0.001 0.000 0.287 122 T C 0.695 175.283 174.700 -0.187 0.000 1.070 122 T CA -1.159 60.966 62.100 0.041 0.000 1.010 122 T CB 1.586 70.478 68.868 0.040 0.000 1.264 122 T HN 0.140 nan 8.240 nan 0.000 0.532 123 M N 1.450 120.829 119.600 -0.368 0.000 2.167 123 M HA 0.198 4.677 4.480 -0.001 0.000 0.300 123 M C 1.732 177.946 176.300 -0.143 0.000 1.171 123 M CA -0.171 54.942 55.300 -0.312 0.000 1.171 123 M CB 0.072 32.496 32.600 -0.293 0.000 1.396 123 M HN 0.724 nan 8.290 nan 0.000 0.466 124 Q N 1.118 120.852 119.800 -0.110 0.000 2.181 124 Q HA -0.181 4.159 4.340 -0.001 0.000 0.205 124 Q C 1.009 176.974 176.000 -0.058 0.000 0.980 124 Q CA 1.712 57.471 55.803 -0.074 0.000 0.862 124 Q CB -0.489 28.209 28.738 -0.066 0.000 0.905 124 Q HN 0.728 nan 8.270 nan 0.000 0.429 125 D N -1.262 119.102 120.400 -0.059 0.000 2.336 125 D HA 0.026 4.666 4.640 -0.001 0.000 0.229 125 D C 1.028 177.309 176.300 -0.032 0.000 1.061 125 D CA 0.809 54.785 54.000 -0.040 0.000 0.875 125 D CB -0.234 40.546 40.800 -0.034 0.000 0.904 125 D HN 0.269 nan 8.370 nan 0.000 0.525 126 G N -0.183 108.596 108.800 -0.034 0.000 2.159 126 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.256 126 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.256 126 G C 0.441 175.340 174.900 -0.002 0.000 0.977 126 G CA 0.773 45.867 45.100 -0.010 0.000 0.652 126 G HN 0.869 nan 8.290 nan 0.000 0.531 127 T N -2.690 111.849 114.554 -0.025 0.000 2.910 127 T HA 0.787 5.137 4.350 -0.001 0.000 0.287 127 T C -0.093 174.597 174.700 -0.017 0.000 1.050 127 T CA 0.317 62.410 62.100 -0.011 0.000 1.011 127 T CB 2.226 71.085 68.868 -0.014 0.000 1.195 127 T HN 1.131 nan 8.240 nan 0.000 0.540 128 S N -1.029 114.697 115.700 0.043 0.000 2.532 128 S HA 0.497 4.967 4.470 -0.001 0.000 0.301 128 S C 0.504 175.176 174.600 0.120 0.000 1.083 128 S CA -0.939 57.370 58.200 0.182 0.000 1.025 128 S CB 1.118 64.438 63.200 0.200 0.000 1.056 128 S HN 0.648 nan 8.310 nan 0.000 0.494 129 R N 1.784 122.393 120.500 0.182 0.000 2.334 129 R HA 0.235 4.574 4.340 -0.001 0.000 0.216 129 R C -0.961 175.163 176.300 -0.294 0.000 0.905 129 R CA 0.237 56.247 56.100 -0.150 0.000 1.064 129 R CB -0.332 29.808 30.300 -0.267 0.000 1.046 129 R HN 0.506 nan 8.270 nan 0.000 0.508 130 F N 0.013 119.981 119.950 0.030 0.000 2.458 130 F HA 0.378 4.904 4.527 -0.001 0.000 0.336 130 F C 0.495 176.285 175.800 -0.016 0.000 1.114 130 F CA -0.553 57.423 58.000 -0.040 0.000 0.987 130 F CB 1.954 40.867 39.000 -0.145 0.000 1.130 130 F HN -0.347 nan 8.300 nan 0.000 0.458 131 T N 1.972 116.650 114.554 0.208 0.000 2.876 131 T HA 0.559 4.908 4.350 -0.001 0.000 0.289 131 T C -1.496 173.292 174.700 0.145 0.000 1.014 131 T CA -0.638 61.548 62.100 0.142 0.000 0.986 131 T CB 1.715 70.646 68.868 0.104 0.000 1.021 131 T HN 0.768 nan 8.240 nan 0.000 0.458 132 C N 3.640 123.036 119.300 0.161 0.000 2.811 132 C HA 0.562 5.021 4.460 -0.001 0.000 0.352 132 C C 0.337 175.509 174.990 0.304 0.000 1.098 132 C CA -0.577 58.571 59.018 0.217 0.000 1.295 132 C CB 0.028 27.881 27.740 0.189 0.000 1.758 132 C HN 1.085 nan 8.230 nan 0.000 0.488 133 R N 3.801 124.438 120.500 0.228 0.000 3.627 133 R HA -0.194 4.145 4.340 -0.001 0.000 0.281 133 R C 1.151 177.525 176.300 0.122 0.000 1.140 133 R CA 1.189 57.381 56.100 0.154 0.000 0.761 133 R CB -2.014 28.357 30.300 0.119 0.000 1.181 133 R HN 2.155 nan 8.270 nan 0.000 0.472 134 G N -0.398 108.472 108.800 0.117 0.000 2.162 134 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.260 134 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.260 134 G C 0.030 174.990 174.900 0.100 0.000 0.976 134 G CA 0.961 46.115 45.100 0.089 0.000 0.655 134 G HN 0.392 nan 8.290 nan 0.000 0.533 135 K N 1.097 121.584 120.400 0.145 0.000 2.207 135 K HA 0.507 4.826 4.320 -0.001 0.000 0.255 135 K C -2.532 174.141 176.600 0.121 0.000 0.941 135 K CA -2.125 54.249 56.287 0.146 0.000 0.825 135 K CB 2.525 35.163 32.500 0.230 0.000 1.119 135 K HN -0.006 nan 8.250 nan 0.000 0.430 136 P HA 0.109 nan 4.420 nan 0.000 0.271 136 P C -0.657 176.636 177.300 -0.012 0.000 1.216 136 P CA -0.037 63.082 63.100 0.032 0.000 0.771 136 P CB 0.563 32.255 31.700 -0.013 0.000 0.864 137 I N 2.962 123.532 120.570 -0.001 0.000 2.474 137 I HA 0.273 4.442 4.170 -0.001 0.000 0.294 137 I C 1.143 177.256 176.117 -0.008 0.000 1.005 137 I CA -0.900 60.360 61.300 -0.066 0.000 1.113 137 I CB 0.626 38.541 38.000 -0.143 0.000 1.289 137 I HN 0.371 nan 8.210 nan 0.000 0.436 138 H N 4.780 123.895 119.070 0.075 0.000 2.790 138 H HA 0.196 4.751 4.556 -0.001 0.000 0.358 138 H C 0.178 175.627 175.328 0.201 0.000 1.103 138 H CA 0.272 56.426 56.048 0.177 0.000 1.426 138 H CB 0.847 30.690 29.762 0.136 0.000 1.424 138 H HN 0.471 nan 8.280 nan 0.000 0.599 139 H N 1.068 120.364 119.070 0.377 0.000 2.534 139 H HA 0.070 4.626 4.556 -0.001 0.000 0.364 139 H C -0.505 175.034 175.328 0.351 0.000 1.328 139 H CA -0.001 56.270 56.048 0.372 0.000 1.415 139 H CB 0.957 30.899 29.762 0.300 0.000 1.573 139 H HN 0.336 nan 8.280 nan 0.000 0.601 140 F N 1.309 121.403 119.950 0.239 0.000 2.539 140 F HA 0.189 4.716 4.527 -0.001 0.000 0.328 140 F C -0.054 175.819 175.800 0.121 0.000 1.148 140 F CA -0.997 57.077 58.000 0.124 0.000 0.940 140 F CB 0.048 39.078 39.000 0.048 0.000 1.194 140 F HN 0.549 nan 8.300 nan 0.000 0.438 141 L N 6.061 127.091 121.223 -0.322 0.000 3.839 141 L HA -0.276 4.063 4.340 -0.001 0.000 0.416 141 L C 1.192 178.010 176.870 -0.087 0.000 1.195 141 L CA 0.899 55.548 54.840 -0.318 0.000 0.946 141 L CB -1.896 39.793 42.059 -0.616 0.000 1.891 141 L HN 1.188 nan 8.230 nan 0.000 0.963 142 G N -0.938 107.874 108.800 0.019 0.000 2.203 142 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.263 142 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.263 142 G C 0.687 175.642 174.900 0.091 0.000 1.012 142 G CA 1.467 46.593 45.100 0.045 0.000 0.749 142 G HN 0.721 nan 8.290 nan 0.000 0.512 143 T N -5.041 109.595 114.554 0.137 0.000 3.393 143 T HA 0.497 4.846 4.350 -0.001 0.000 0.231 143 T C 1.084 175.913 174.700 0.216 0.000 0.983 143 T CA 1.079 63.265 62.100 0.144 0.000 1.272 143 T CB 0.302 69.237 68.868 0.113 0.000 1.214 143 T HN 1.366 nan 8.240 nan 0.000 0.368 144 S N 1.785 117.617 115.700 0.219 0.000 3.681 144 S HA -0.112 4.357 4.470 -0.001 0.000 0.473 144 S C 0.753 175.413 174.600 0.100 0.000 0.830 144 S CA 0.662 58.971 58.200 0.182 0.000 1.355 144 S CB -1.744 61.620 63.200 0.274 0.000 0.892 144 S HN 1.147 nan 8.310 nan 0.000 0.649 145 T N -2.470 112.088 114.554 0.007 0.000 3.069 145 T HA 0.289 4.638 4.350 -0.001 0.000 0.252 145 T C 0.416 175.237 174.700 0.202 0.000 1.053 145 T CA -0.103 62.015 62.100 0.030 0.000 0.964 145 T CB -0.142 68.737 68.868 0.020 0.000 1.005 145 T HN 0.328 nan 8.240 nan 0.000 0.532 146 F N 3.087 123.106 119.950 0.116 0.000 2.705 146 F HA 0.654 5.180 4.527 -0.001 0.000 0.355 146 F C 0.813 176.699 175.800 0.144 0.000 1.172 146 F CA -1.367 56.759 58.000 0.210 0.000 1.332 146 F CB -1.304 37.776 39.000 0.134 0.000 1.621 146 F HN 0.185 nan 8.300 nan 0.000 0.605 147 S N -0.646 115.101 115.700 0.078 0.000 2.537 147 S HA 0.266 4.735 4.470 -0.001 0.000 0.271 147 S C 0.632 174.996 174.600 -0.392 0.000 1.148 147 S CA -0.539 57.635 58.200 -0.044 0.000 0.868 147 S CB 1.381 64.589 63.200 0.014 0.000 1.115 147 S HN 0.372 nan 8.310 nan 0.000 0.461 148 Q N 0.959 120.604 119.800 -0.259 0.000 2.181 148 Q HA -0.025 4.314 4.340 -0.001 0.000 0.205 148 Q C -0.635 174.987 176.000 -0.630 0.000 0.980 148 Q CA 1.493 57.015 55.803 -0.469 0.000 0.862 148 Q CB 0.050 28.765 28.738 -0.037 0.000 0.905 148 Q HN 0.658 nan 8.270 nan 0.000 0.429 149 Y N -1.689 118.526 120.300 -0.141 0.000 2.492 149 Y HA 0.415 4.964 4.550 -0.001 0.000 0.346 149 Y C -0.084 175.851 175.900 0.057 0.000 0.997 149 Y CA -0.763 57.295 58.100 -0.070 0.000 1.025 149 Y CB 2.469 40.919 38.460 -0.016 0.000 1.263 149 Y HN -0.309 nan 8.280 nan 0.000 0.454 150 T N 1.264 115.927 114.554 0.181 0.000 2.865 150 T HA 0.790 5.139 4.350 -0.001 0.000 0.294 150 T C -1.896 172.861 174.700 0.096 0.000 1.119 150 T CA -0.561 61.675 62.100 0.227 0.000 1.007 150 T CB 1.278 70.294 68.868 0.246 0.000 1.225 150 T HN 0.339 nan 8.240 nan 0.000 0.515 151 V N 3.079 123.009 119.914 0.027 0.000 2.531 151 V HA 0.735 4.854 4.120 -0.001 0.000 0.301 151 V C -0.112 176.010 176.094 0.046 0.000 1.034 151 V CA -0.680 61.620 62.300 -0.000 0.000 0.865 151 V CB 1.330 33.106 31.823 -0.079 0.000 0.995 151 V HN 0.857 nan 8.190 nan 0.000 0.424 152 V N 0.381 120.309 119.914 0.023 0.000 3.001 152 V HA 0.685 4.804 4.120 -0.001 0.000 0.314 152 V C -0.403 175.683 176.094 -0.014 0.000 1.099 152 V CA -0.855 61.454 62.300 0.014 0.000 0.989 152 V CB 2.171 34.010 31.823 0.027 0.000 1.040 152 V HN 0.734 nan 8.190 nan 0.000 0.434 153 D N 1.751 122.134 120.400 -0.029 0.000 2.399 153 D HA 0.074 4.713 4.640 -0.001 0.000 0.241 153 D C 0.896 177.192 176.300 -0.008 0.000 1.133 153 D CA 0.438 54.425 54.000 -0.022 0.000 0.890 153 D CB 1.952 42.728 40.800 -0.041 0.000 1.201 153 D HN 0.943 nan 8.370 nan 0.000 0.432 154 E N 1.451 121.661 120.200 0.016 0.000 2.118 154 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 154 E C 1.968 178.565 176.600 -0.004 0.000 0.992 154 E CA 0.923 57.335 56.400 0.020 0.000 0.804 154 E CB -0.056 29.681 29.700 0.063 0.000 0.741 154 E HN 0.624 nan 8.360 nan 0.000 0.458 155 I N -1.930 118.627 120.570 -0.022 0.000 3.083 155 I HA -0.022 4.148 4.170 -0.001 0.000 0.273 155 I C 1.055 177.142 176.117 -0.049 0.000 1.297 155 I CA 0.759 62.036 61.300 -0.038 0.000 1.452 155 I CB 0.260 38.228 38.000 -0.054 0.000 1.078 155 I HN -0.121 nan 8.210 nan 0.000 0.484 156 S N 0.562 116.236 115.700 -0.044 0.000 2.588 156 S HA 0.427 4.897 4.470 -0.001 0.000 0.245 156 S C -0.103 174.472 174.600 -0.042 0.000 1.021 156 S CA -0.301 57.865 58.200 -0.056 0.000 1.006 156 S CB 0.575 63.747 63.200 -0.047 0.000 0.830 156 S HN 0.305 nan 8.310 nan 0.000 0.468 157 V N 1.138 121.033 119.914 -0.031 0.000 2.932 157 V HA 0.864 4.983 4.120 -0.001 0.000 0.307 157 V C -1.627 174.458 176.094 -0.015 0.000 1.147 157 V CA -0.641 61.646 62.300 -0.020 0.000 0.951 157 V CB 1.937 33.755 31.823 -0.008 0.000 1.031 157 V HN 0.253 nan 8.190 nan 0.000 0.426 158 A N 5.251 128.065 122.820 -0.010 0.000 2.355 158 A HA 0.729 5.048 4.320 -0.001 0.000 0.317 158 A C -0.590 176.996 177.584 0.005 0.000 1.094 158 A CA -0.770 51.267 52.037 0.001 0.000 0.764 158 A CB 1.426 20.431 19.000 0.008 0.000 1.230 158 A HN 0.872 nan 8.150 nan 0.000 0.448 159 K N 2.425 122.829 120.400 0.007 0.000 2.322 159 K HA 0.477 4.796 4.320 -0.001 0.000 0.283 159 K C -0.379 176.227 176.600 0.011 0.000 1.042 159 K CA -0.065 56.226 56.287 0.007 0.000 0.958 159 K CB 0.178 32.682 32.500 0.007 0.000 0.984 159 K HN 0.700 nan 8.250 nan 0.000 0.473 160 I N -0.726 119.850 120.570 0.010 0.000 3.206 160 I HA 0.367 4.536 4.170 -0.001 0.000 0.313 160 I C -0.311 175.814 176.117 0.013 0.000 1.103 160 I CA -1.214 60.094 61.300 0.015 0.000 0.985 160 I CB 1.364 39.375 38.000 0.018 0.000 1.240 160 I HN 0.476 nan 8.210 nan 0.000 0.464 161 D N 1.978 122.388 120.400 0.016 0.000 2.586 161 D HA 0.012 4.652 4.640 -0.001 0.000 0.234 161 D C 1.128 177.434 176.300 0.010 0.000 1.132 161 D CA 0.771 54.778 54.000 0.012 0.000 0.860 161 D CB 1.630 42.439 40.800 0.015 0.000 1.159 161 D HN 0.741 nan 8.370 nan 0.000 0.490 162 A N 3.918 126.741 122.820 0.005 0.000 2.125 162 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 162 A C 1.866 179.452 177.584 0.004 0.000 1.156 162 A CA 1.672 53.712 52.037 0.004 0.000 0.671 162 A CB -0.128 18.872 19.000 0.001 0.000 0.794 162 A HN 0.614 nan 8.150 nan 0.000 0.459 163 A N 0.066 122.889 122.820 0.004 0.000 2.308 163 A HA 0.393 4.712 4.320 -0.001 0.000 0.217 163 A C 1.205 178.798 177.584 0.016 0.000 1.216 163 A CA 0.563 52.602 52.037 0.004 0.000 0.864 163 A CB -0.540 18.456 19.000 -0.007 0.000 0.902 163 A HN 0.660 nan 8.150 nan 0.000 0.499 164 S N 1.314 117.030 115.700 0.028 0.000 2.565 164 S HA 0.452 4.921 4.470 -0.001 0.000 0.276 164 S C -2.744 171.888 174.600 0.053 0.000 1.326 164 S CA -1.344 56.890 58.200 0.057 0.000 1.045 164 S CB 0.613 63.854 63.200 0.069 0.000 0.918 164 S HN 0.224 nan 8.310 nan 0.000 0.505 165 P HA 0.248 nan 4.420 nan 0.000 0.284 165 P C 0.506 177.821 177.300 0.024 0.000 1.343 165 P CA -0.466 62.670 63.100 0.060 0.000 0.826 165 P CB 0.522 32.283 31.700 0.102 0.000 0.956 166 L N 2.531 123.763 121.223 0.014 0.000 2.201 166 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 166 L C 2.380 179.249 176.870 -0.001 0.000 1.105 166 L CA 1.247 56.088 54.840 0.002 0.000 0.775 166 L CB -0.668 41.396 42.059 0.007 0.000 0.913 166 L HN 0.381 nan 8.230 nan 0.000 0.440 167 E N 1.156 121.360 120.200 0.007 0.000 2.418 167 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 167 E C 1.348 177.936 176.600 -0.020 0.000 1.026 167 E CA 1.011 57.416 56.400 0.007 0.000 0.862 167 E CB 0.121 29.831 29.700 0.016 0.000 0.799 167 E HN 0.528 nan 8.360 nan 0.000 0.518 168 K N 0.439 120.804 120.400 -0.058 0.000 2.286 168 K HA 0.067 4.386 4.320 -0.001 0.000 0.203 168 K C 2.252 178.699 176.600 -0.254 0.000 1.078 168 K CA 0.874 57.070 56.287 -0.151 0.000 0.957 168 K CB 0.181 32.580 32.500 -0.168 0.000 1.018 168 K HN 0.081 nan 8.250 nan 0.000 0.484 169 V N 0.944 120.706 119.914 -0.253 0.000 3.141 169 V HA -0.189 3.931 4.120 -0.001 0.000 0.265 169 V C 2.457 178.492 176.094 -0.099 0.000 1.126 169 V CA 1.209 63.357 62.300 -0.253 0.000 1.141 169 V CB -1.646 30.072 31.823 -0.174 0.000 0.743 169 V HN 0.462 nan 8.190 nan 0.000 0.492 170 C N 0.229 119.498 119.300 -0.052 0.000 2.398 170 C HA -0.180 4.279 4.460 -0.001 0.000 0.279 170 C C 2.433 177.438 174.990 0.025 0.000 1.250 170 C CA 1.023 60.042 59.018 0.002 0.000 1.786 170 C CB -2.037 25.716 27.740 0.021 0.000 2.018 170 C HN 0.583 nan 8.230 nan 0.000 0.494 171 L N 0.437 121.658 121.223 -0.003 0.000 2.275 171 L HA -0.014 4.326 4.340 -0.001 0.000 0.215 171 L C 2.683 179.643 176.870 0.150 0.000 1.119 171 L CA 1.188 56.064 54.840 0.060 0.000 0.790 171 L CB -0.513 41.566 42.059 0.032 0.000 0.919 171 L HN 0.354 nan 8.230 nan 0.000 0.443 172 I N -0.066 120.566 120.570 0.102 0.000 2.756 172 I HA -0.138 4.031 4.170 -0.001 0.000 0.262 172 I C 2.410 178.713 176.117 0.311 0.000 1.225 172 I CA 0.944 62.358 61.300 0.190 0.000 1.472 172 I CB -0.485 37.568 38.000 0.088 0.000 1.094 172 I HN 0.238 nan 8.210 nan 0.000 0.454 173 G N -0.821 108.129 108.800 0.250 0.000 2.534 173 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 173 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 173 G C 1.199 176.390 174.900 0.484 0.000 1.128 173 G CA 0.932 46.198 45.100 0.276 0.000 0.784 173 G HN 0.501 nan 8.290 nan 0.000 0.542 174 C N -2.649 116.962 119.300 0.519 0.000 3.269 174 C HA 0.440 4.899 4.460 -0.001 0.000 0.227 174 C C 2.847 178.115 174.990 0.463 0.000 2.518 174 C CA 1.448 60.872 59.018 0.677 0.000 1.174 174 C CB -0.436 27.587 27.740 0.472 0.000 1.363 174 C HN 0.321 nan 8.230 nan 0.000 0.689 175 G N 0.246 109.212 108.800 0.277 0.000 2.402 175 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.216 175 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.216 175 G C 1.320 176.301 174.900 0.134 0.000 1.162 175 G CA 1.386 46.600 45.100 0.190 0.000 0.777 175 G HN 0.600 nan 8.290 nan 0.000 0.539 176 F N 2.293 122.267 119.950 0.039 0.000 2.084 176 F HA -0.045 4.481 4.527 -0.001 0.000 0.296 176 F C 2.853 178.613 175.800 -0.068 0.000 1.111 176 F CA 1.928 59.894 58.000 -0.057 0.000 1.224 176 F CB -0.352 38.551 39.000 -0.162 0.000 0.991 176 F HN 0.143 nan 8.300 nan 0.000 0.471 177 S N -0.269 115.363 115.700 -0.113 0.000 2.382 177 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 177 S C 1.939 176.407 174.600 -0.219 0.000 1.027 177 S CA 1.641 59.678 58.200 -0.272 0.000 0.991 177 S CB -0.758 62.205 63.200 -0.395 0.000 0.823 177 S HN 0.492 nan 8.310 nan 0.000 0.469 178 T N 1.742 116.237 114.554 -0.099 0.000 2.652 178 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 178 T C 2.097 176.737 174.700 -0.100 0.000 1.039 178 T CA 1.513 63.608 62.100 -0.009 0.000 1.153 178 T CB -0.928 68.056 68.868 0.194 0.000 0.863 178 T HN 0.555 nan 8.240 nan 0.000 0.428 179 G N -0.483 108.229 108.800 -0.147 0.000 2.421 179 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 179 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 179 G C 1.414 176.132 174.900 -0.305 0.000 1.171 179 G CA 0.647 45.627 45.100 -0.199 0.000 0.775 179 G HN 0.505 nan 8.290 nan 0.000 0.543 180 Y N 1.776 121.710 120.300 -0.610 0.000 2.163 180 Y HA 0.001 4.550 4.550 -0.001 0.000 0.288 180 Y C 2.855 178.538 175.900 -0.360 0.000 1.136 180 Y CA 1.694 59.426 58.100 -0.613 0.000 1.147 180 Y CB -0.497 37.276 38.460 -1.146 0.000 0.987 180 Y HN 0.138 nan 8.280 nan 0.000 0.509 181 G N -1.357 107.346 108.800 -0.163 0.000 2.422 181 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 181 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 181 G C 1.849 176.508 174.900 -0.401 0.000 1.146 181 G CA 1.064 45.867 45.100 -0.494 0.000 0.769 181 G HN 0.428 nan 8.290 nan 0.000 0.547 182 S N 0.853 116.399 115.700 -0.256 0.000 2.383 182 S HA -0.042 4.428 4.470 -0.001 0.000 0.229 182 S C 2.709 177.301 174.600 -0.014 0.000 1.030 182 S CA 1.284 59.429 58.200 -0.090 0.000 1.002 182 S CB -0.262 62.942 63.200 0.006 0.000 0.829 182 S HN 0.608 nan 8.310 nan 0.000 0.467 183 A N 1.107 123.769 122.820 -0.263 0.000 1.855 183 A HA 0.026 4.345 4.320 -0.001 0.000 0.213 183 A C 2.425 179.847 177.584 -0.269 0.000 1.195 183 A CA 1.473 53.339 52.037 -0.286 0.000 0.610 183 A CB -0.867 17.803 19.000 -0.549 0.000 0.837 183 A HN 0.518 nan 8.150 nan 0.000 0.444 184 V N -2.090 117.593 119.914 -0.386 0.000 2.649 184 V HA 0.045 4.165 4.120 -0.001 0.000 0.248 184 V C 1.987 177.939 176.094 -0.237 0.000 1.054 184 V CA 2.325 64.424 62.300 -0.336 0.000 1.073 184 V CB -0.445 31.128 31.823 -0.417 0.000 0.699 184 V HN 0.540 nan 8.190 nan 0.000 0.463 185 K N -0.204 120.030 120.400 -0.278 0.000 2.262 185 K HA 0.174 4.494 4.320 -0.001 0.000 0.200 185 K C 1.889 178.385 176.600 -0.173 0.000 1.058 185 K CA 1.111 57.247 56.287 -0.251 0.000 0.974 185 K CB 0.636 32.860 32.500 -0.460 0.000 0.910 185 K HN 0.340 nan 8.250 nan 0.000 0.484 186 V N 1.337 121.154 119.914 -0.161 0.000 2.300 186 V HA -0.047 4.073 4.120 -0.001 0.000 0.241 186 V C 2.395 178.483 176.094 -0.009 0.000 1.034 186 V CA 1.921 64.178 62.300 -0.072 0.000 1.021 186 V CB -0.434 31.358 31.823 -0.052 0.000 0.662 186 V HN 0.433 nan 8.190 nan 0.000 0.458 187 A N -1.028 121.809 122.820 0.028 0.000 1.929 187 A HA -0.109 4.210 4.320 -0.001 0.000 0.216 187 A C 1.248 178.806 177.584 -0.043 0.000 1.176 187 A CA 1.097 53.164 52.037 0.050 0.000 0.628 187 A CB -0.386 18.679 19.000 0.108 0.000 0.816 187 A HN 0.616 nan 8.150 nan 0.000 0.444 188 K N -0.805 119.512 120.400 -0.139 0.000 3.244 188 K HA -0.110 4.209 4.320 -0.001 0.000 0.270 188 K C -0.464 175.904 176.600 -0.387 0.000 1.016 188 K CA 0.297 56.480 56.287 -0.172 0.000 0.754 188 K CB -2.199 30.274 32.500 -0.046 0.000 1.326 188 K HN 0.258 nan 8.250 nan 0.000 0.465 189 V N 1.499 121.012 119.914 -0.668 0.000 2.720 189 V HA -0.070 4.050 4.120 -0.001 0.000 0.307 189 V C 1.352 177.196 176.094 -0.416 0.000 1.071 189 V CA 0.942 62.624 62.300 -1.029 0.000 1.199 189 V CB 0.759 32.205 31.823 -0.629 0.000 0.900 189 V HN 0.533 nan 8.190 nan 0.000 0.494 190 T N 3.271 117.719 114.554 -0.177 0.000 2.929 190 T HA 0.491 4.840 4.350 -0.001 0.000 0.284 190 T C -0.258 174.472 174.700 0.049 0.000 1.014 190 T CA -0.986 61.138 62.100 0.040 0.000 1.051 190 T CB 1.316 70.290 68.868 0.177 0.000 1.028 190 T HN 0.738 nan 8.240 nan 0.000 0.485 191 Q N 0.715 120.534 119.800 0.032 0.000 2.330 191 Q HA 0.380 4.720 4.340 -0.001 0.000 0.279 191 Q C 1.117 177.148 176.000 0.052 0.000 1.024 191 Q CA 0.107 55.930 55.803 0.032 0.000 0.900 191 Q CB -0.025 28.726 28.738 0.022 0.000 1.221 191 Q HN 1.388 nan 8.270 nan 0.000 0.396 192 G N 1.806 110.637 108.800 0.051 0.000 2.179 192 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 192 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 192 G C 0.254 175.202 174.900 0.079 0.000 0.977 192 G CA 0.292 45.424 45.100 0.053 0.000 0.641 192 G HN 1.057 nan 8.290 nan 0.000 0.533 193 S N -0.581 115.195 115.700 0.126 0.000 2.624 193 S HA 0.684 5.153 4.470 -0.001 0.000 0.263 193 S C 0.106 174.808 174.600 0.169 0.000 1.287 193 S CA 0.564 58.878 58.200 0.190 0.000 0.990 193 S CB 1.794 65.233 63.200 0.398 0.000 0.950 193 S HN 0.564 nan 8.310 nan 0.000 0.561 194 T N 1.094 115.754 114.554 0.176 0.000 2.779 194 T HA 0.554 4.903 4.350 -0.001 0.000 0.280 194 T C -0.611 174.216 174.700 0.212 0.000 0.987 194 T CA -0.433 61.754 62.100 0.144 0.000 0.966 194 T CB 0.219 69.138 68.868 0.085 0.000 0.933 194 T HN 0.768 nan 8.240 nan 0.000 0.442 195 C N 2.734 122.161 119.300 0.212 0.000 2.493 195 C HA 0.935 5.394 4.460 -0.001 0.000 0.326 195 C C 0.347 175.461 174.990 0.206 0.000 1.200 195 C CA -0.824 58.373 59.018 0.297 0.000 1.739 195 C CB 0.872 28.815 27.740 0.338 0.000 2.300 195 C HN 1.004 nan 8.230 nan 0.000 0.500 196 A N 1.924 124.898 122.820 0.256 0.000 2.330 196 A HA 0.778 5.098 4.320 -0.001 0.000 0.313 196 A C -1.102 176.672 177.584 0.317 0.000 1.124 196 A CA -0.281 51.854 52.037 0.164 0.000 0.774 196 A CB 0.839 19.907 19.000 0.113 0.000 1.198 196 A HN 0.727 nan 8.150 nan 0.000 0.465 197 V N 3.036 123.043 119.914 0.156 0.000 2.350 197 V HA 0.365 4.485 4.120 -0.001 0.000 0.285 197 V C -1.147 175.017 176.094 0.116 0.000 1.014 197 V CA -0.239 62.201 62.300 0.234 0.000 0.831 197 V CB 0.626 32.506 31.823 0.096 0.000 1.000 197 V HN 0.708 nan 8.190 nan 0.000 0.433 198 F N 3.153 123.197 119.950 0.157 0.000 2.390 198 F HA 0.701 5.228 4.527 -0.001 0.000 0.361 198 F C 0.951 176.826 175.800 0.126 0.000 1.124 198 F CA -0.035 58.041 58.000 0.127 0.000 1.149 198 F CB 1.326 40.396 39.000 0.117 0.000 1.160 198 F HN 0.745 nan 8.300 nan 0.000 0.501 199 G N 4.248 113.186 108.800 0.231 0.000 3.434 199 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.686 199 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.686 199 G C -0.814 174.171 174.900 0.143 0.000 1.099 199 G CA -1.085 44.127 45.100 0.187 0.000 0.931 199 G HN 0.677 nan 8.290 nan 0.000 0.520 200 L N 2.674 123.977 121.223 0.133 0.000 3.154 200 L HA 0.444 4.783 4.340 -0.001 0.000 0.266 200 L C 1.579 178.507 176.870 0.098 0.000 1.300 200 L CA 0.049 54.960 54.840 0.119 0.000 1.028 200 L CB 0.212 42.369 42.059 0.164 0.000 1.412 200 L HN 0.747 nan 8.230 nan 0.000 0.564 201 G N -0.512 108.340 108.800 0.087 0.000 2.494 201 G HA2 0.328 4.287 3.960 -0.001 0.000 0.270 201 G HA3 0.328 4.287 3.960 -0.001 0.000 0.270 201 G C 1.070 176.011 174.900 0.068 0.000 1.423 201 G CA 0.237 45.379 45.100 0.070 0.000 1.055 201 G HN 0.249 nan 8.290 nan 0.000 0.536 202 G N -1.256 107.581 108.800 0.062 0.000 2.469 202 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 202 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 202 G C 1.632 176.574 174.900 0.070 0.000 1.150 202 G CA 1.601 46.743 45.100 0.071 0.000 0.763 202 G HN 0.428 nan 8.290 nan 0.000 0.561 203 V N 1.333 121.285 119.914 0.063 0.000 2.379 203 V HA 0.004 4.124 4.120 -0.001 0.000 0.245 203 V C 3.122 179.225 176.094 0.015 0.000 1.044 203 V CA 1.830 64.156 62.300 0.044 0.000 1.036 203 V CB -1.035 30.828 31.823 0.066 0.000 0.664 203 V HN 0.435 nan 8.190 nan 0.000 0.453 204 G N 0.026 108.851 108.800 0.040 0.000 2.422 204 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 204 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 204 G C 1.590 176.492 174.900 0.003 0.000 1.146 204 G CA 0.794 45.910 45.100 0.028 0.000 0.769 204 G HN 0.464 nan 8.290 nan 0.000 0.547 205 L N 0.845 122.090 121.223 0.037 0.000 2.131 205 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 205 L C 3.107 180.002 176.870 0.042 0.000 1.092 205 L CA 1.130 56.000 54.840 0.049 0.000 0.759 205 L CB -0.272 41.835 42.059 0.081 0.000 0.903 205 L HN 0.168 nan 8.230 nan 0.000 0.435 206 S N -0.677 115.034 115.700 0.018 0.000 2.387 206 S HA -0.103 4.366 4.470 -0.001 0.000 0.226 206 S C 2.063 176.576 174.600 -0.145 0.000 1.026 206 S CA 0.863 59.040 58.200 -0.038 0.000 0.972 206 S CB -0.091 63.028 63.200 -0.135 0.000 0.814 206 S HN 0.152 nan 8.310 nan 0.000 0.477 207 V N 2.358 122.149 119.914 -0.205 0.000 2.287 207 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 207 V C 2.077 177.974 176.094 -0.328 0.000 1.053 207 V CA 1.604 63.669 62.300 -0.390 0.000 1.027 207 V CB -0.693 30.821 31.823 -0.514 0.000 0.646 207 V HN 0.449 nan 8.190 nan 0.000 0.447 208 I N -0.739 119.729 120.570 -0.170 0.000 2.163 208 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 208 I C 2.570 178.661 176.117 -0.043 0.000 1.085 208 I CA 1.913 63.155 61.300 -0.095 0.000 1.347 208 I CB -0.331 37.656 38.000 -0.023 0.000 1.044 208 I HN 0.281 nan 8.210 nan 0.000 0.408 209 M N 0.142 119.764 119.600 0.037 0.000 2.108 209 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 209 M C 2.358 178.732 176.300 0.123 0.000 1.066 209 M CA 2.115 57.517 55.300 0.170 0.000 1.107 209 M CB -0.909 31.902 32.600 0.351 0.000 1.356 209 M HN 0.406 nan 8.290 nan 0.000 0.406 210 G N -0.628 108.103 108.800 -0.116 0.000 2.402 210 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.216 210 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.216 210 G C 1.493 176.179 174.900 -0.356 0.000 1.162 210 G CA 0.863 45.627 45.100 -0.560 0.000 0.777 210 G HN 0.471 nan 8.290 nan 0.000 0.539 211 C N 0.124 119.262 119.300 -0.271 0.000 2.425 211 C HA 0.056 4.515 4.460 -0.001 0.000 0.277 211 C C 2.711 177.648 174.990 -0.089 0.000 1.280 211 C CA 1.132 60.042 59.018 -0.179 0.000 1.744 211 C CB -0.580 27.083 27.740 -0.129 0.000 1.989 211 C HN 0.563 nan 8.230 nan 0.000 0.491 212 K N 1.310 121.683 120.400 -0.044 0.000 2.026 212 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 212 K C 2.143 178.756 176.600 0.021 0.000 1.048 212 K CA 1.586 57.879 56.287 0.010 0.000 0.929 212 K CB -0.317 32.212 32.500 0.048 0.000 0.713 212 K HN 0.388 nan 8.250 nan 0.000 0.439 213 A N 0.939 123.777 122.820 0.029 0.000 1.978 213 A HA -0.090 4.230 4.320 -0.001 0.000 0.220 213 A C 2.204 179.787 177.584 -0.001 0.000 1.170 213 A CA 1.816 53.889 52.037 0.061 0.000 0.636 213 A CB -0.652 18.427 19.000 0.133 0.000 0.810 213 A HN 0.485 nan 8.150 nan 0.000 0.448 214 A N -1.857 120.919 122.820 -0.073 0.000 2.206 214 A HA 0.389 4.709 4.320 -0.001 0.000 0.211 214 A C 1.798 179.359 177.584 -0.039 0.000 1.158 214 A CA 1.267 53.253 52.037 -0.084 0.000 0.761 214 A CB -0.913 17.990 19.000 -0.163 0.000 0.801 214 A HN 1.933 nan 8.150 nan 0.000 0.473 215 G N -1.758 107.033 108.800 -0.015 0.000 2.137 215 G HA2 0.115 4.075 3.960 -0.001 0.000 0.237 215 G HA3 0.115 4.075 3.960 -0.001 0.000 0.237 215 G C 0.394 175.304 174.900 0.016 0.000 1.002 215 G CA 0.256 45.361 45.100 0.007 0.000 0.702 215 G HN 1.604 nan 8.290 nan 0.000 0.515 216 A N -0.216 122.611 122.820 0.012 0.000 2.540 216 A HA 0.680 4.999 4.320 -0.001 0.000 0.239 216 A C 1.737 179.347 177.584 0.044 0.000 1.061 216 A CA 1.139 53.203 52.037 0.044 0.000 0.758 216 A CB 0.349 19.380 19.000 0.052 0.000 0.991 216 A HN 1.849 nan 8.150 nan 0.000 0.502 217 A N 3.053 125.905 122.820 0.054 0.000 1.970 217 A HA 0.124 4.443 4.320 -0.001 0.000 0.216 217 A C 1.237 178.843 177.584 0.037 0.000 1.170 217 A CA 0.993 53.055 52.037 0.041 0.000 0.645 217 A CB 0.030 19.055 19.000 0.041 0.000 0.816 217 A HN 0.784 nan 8.150 nan 0.000 0.447 218 R N -1.180 119.349 120.500 0.048 0.000 2.628 218 R HA 0.682 5.021 4.340 -0.001 0.000 0.288 218 R C -1.788 174.540 176.300 0.047 0.000 0.980 218 R CA -0.331 55.791 56.100 0.037 0.000 0.891 218 R CB 1.864 32.184 30.300 0.033 0.000 1.188 218 R HN 0.222 nan 8.270 nan 0.000 0.450 219 I N 4.633 125.218 120.570 0.025 0.000 2.503 219 I HA 0.342 4.511 4.170 -0.001 0.000 0.282 219 I C -0.616 175.493 176.117 -0.013 0.000 1.059 219 I CA -0.443 60.871 61.300 0.024 0.000 1.081 219 I CB 1.736 39.744 38.000 0.013 0.000 1.210 219 I HN 0.427 nan 8.210 nan 0.000 0.450 220 I N 5.393 125.951 120.570 -0.019 0.000 2.304 220 I HA 0.403 4.572 4.170 -0.001 0.000 0.291 220 I C 0.898 176.941 176.117 -0.124 0.000 1.018 220 I CA -0.267 60.981 61.300 -0.086 0.000 1.260 220 I CB 1.302 39.244 38.000 -0.096 0.000 1.390 220 I HN 0.581 nan 8.210 nan 0.000 0.475 221 G N 5.693 114.392 108.800 -0.167 0.000 2.356 221 G HA2 0.553 4.512 3.960 -0.001 0.000 0.298 221 G HA3 0.553 4.512 3.960 -0.001 0.000 0.298 221 G C -0.676 174.081 174.900 -0.238 0.000 1.145 221 G CA -0.272 44.733 45.100 -0.158 0.000 0.850 221 G HN 0.363 nan 8.290 nan 0.000 0.487 222 V N 3.014 122.807 119.914 -0.202 0.000 2.444 222 V HA 0.550 4.670 4.120 -0.001 0.000 0.294 222 V C -0.845 175.283 176.094 0.056 0.000 1.022 222 V CA -0.699 61.477 62.300 -0.207 0.000 0.850 222 V CB 1.735 33.151 31.823 -0.679 0.000 0.992 222 V HN 0.806 nan 8.190 nan 0.000 0.426 223 D N 2.531 123.099 120.400 0.279 0.000 2.717 223 D HA 0.340 4.980 4.640 -0.001 0.000 0.223 223 D C 0.585 177.026 176.300 0.236 0.000 1.240 223 D CA -0.478 53.687 54.000 0.275 0.000 0.801 223 D CB 2.535 43.517 40.800 0.304 0.000 1.556 223 D HN 0.498 nan 8.370 nan 0.000 0.462 224 I N -0.210 120.440 120.570 0.133 0.000 3.111 224 I HA 0.170 4.340 4.170 -0.001 0.000 0.272 224 I C 0.533 176.638 176.117 -0.019 0.000 1.268 224 I CA 0.195 61.544 61.300 0.081 0.000 1.467 224 I CB -0.062 37.989 38.000 0.084 0.000 1.087 224 I HN -0.038 nan 8.210 nan 0.000 0.467 225 N N 3.001 121.654 118.700 -0.078 0.000 2.589 225 N HA 0.097 4.837 4.740 -0.001 0.000 0.232 225 N C 0.938 176.163 175.510 -0.474 0.000 1.015 225 N CA -0.373 52.571 53.050 -0.177 0.000 0.931 225 N CB 0.977 39.408 38.487 -0.094 0.000 1.150 225 N HN 0.414 nan 8.380 nan 0.000 0.512 226 K N 1.628 121.662 120.400 -0.610 0.000 2.360 226 K HA -0.076 4.244 4.320 -0.001 0.000 0.201 226 K C -0.061 176.096 176.600 -0.738 0.000 1.046 226 K CA 1.003 56.592 56.287 -1.163 0.000 0.945 226 K CB 0.248 32.398 32.500 -0.584 0.000 0.750 226 K HN 0.220 nan 8.250 nan 0.000 0.464 227 D N 1.467 121.649 120.400 -0.362 0.000 2.350 227 D HA -0.073 4.566 4.640 -0.001 0.000 0.216 227 D C 1.216 177.442 176.300 -0.124 0.000 0.968 227 D CA 0.763 54.657 54.000 -0.177 0.000 0.894 227 D CB 0.152 40.895 40.800 -0.094 0.000 0.909 227 D HN 0.239 nan 8.370 nan 0.000 0.520 228 K N -0.022 120.270 120.400 -0.180 0.000 2.418 228 K HA 0.021 4.341 4.320 -0.001 0.000 0.195 228 K C 1.508 178.219 176.600 0.185 0.000 1.035 228 K CA 0.043 56.334 56.287 0.008 0.000 1.003 228 K CB -0.071 32.460 32.500 0.051 0.000 0.793 228 K HN 0.169 nan 8.250 nan 0.000 0.494 229 F N 1.433 121.397 119.950 0.025 0.000 2.186 229 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 229 F C 2.451 178.264 175.800 0.022 0.000 1.090 229 F CA 0.250 58.263 58.000 0.022 0.000 1.307 229 F CB -1.311 37.702 39.000 0.020 0.000 1.019 229 F HN -0.026 nan 8.300 nan 0.000 0.489 230 A N 0.068 123.014 122.820 0.211 0.000 1.883 230 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 230 A C 2.247 179.892 177.584 0.101 0.000 1.186 230 A CA 2.138 54.252 52.037 0.128 0.000 0.624 230 A CB -0.675 18.375 19.000 0.084 0.000 0.822 230 A HN 0.223 nan 8.150 nan 0.000 0.444 231 K N 0.173 120.632 120.400 0.099 0.000 2.097 231 K HA 0.092 4.411 4.320 -0.001 0.000 0.205 231 K C 1.938 178.591 176.600 0.088 0.000 1.050 231 K CA 1.529 57.866 56.287 0.083 0.000 0.938 231 K CB -0.588 31.958 32.500 0.076 0.000 0.718 231 K HN 0.313 nan 8.250 nan 0.000 0.442 232 A N 0.972 123.858 122.820 0.111 0.000 1.902 232 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 232 A C 1.957 179.576 177.584 0.059 0.000 1.181 232 A CA 1.844 53.934 52.037 0.089 0.000 0.623 232 A CB -0.438 18.625 19.000 0.106 0.000 0.818 232 A HN 0.368 nan 8.150 nan 0.000 0.443 233 K N -0.395 120.040 120.400 0.060 0.000 2.057 233 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 233 K C 1.952 178.578 176.600 0.043 0.000 1.050 233 K CA 1.507 57.817 56.287 0.038 0.000 0.935 233 K CB -0.190 32.332 32.500 0.036 0.000 0.715 233 K HN 0.614 nan 8.250 nan 0.000 0.439 234 E N 0.439 120.671 120.200 0.054 0.000 2.118 234 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 234 E C 1.781 178.415 176.600 0.057 0.000 0.992 234 E CA 1.681 58.112 56.400 0.051 0.000 0.804 234 E CB -0.035 29.697 29.700 0.052 0.000 0.741 234 E HN 0.251 nan 8.360 nan 0.000 0.458 235 V N -3.733 116.220 119.914 0.065 0.000 3.649 235 V HA 0.406 4.526 4.120 -0.001 0.000 0.275 235 V C 1.134 177.269 176.094 0.068 0.000 1.281 235 V CA 0.708 63.054 62.300 0.077 0.000 1.143 235 V CB 0.381 32.261 31.823 0.095 0.000 0.892 235 V HN 0.300 nan 8.190 nan 0.000 0.441 236 G N -0.680 108.149 108.800 0.048 0.000 2.613 236 G HA2 0.123 4.082 3.960 -0.001 0.000 0.199 236 G HA3 0.123 4.082 3.960 -0.001 0.000 0.199 236 G C 0.393 175.304 174.900 0.019 0.000 0.991 236 G CA -0.022 45.100 45.100 0.037 0.000 0.756 236 G HN 1.318 nan 8.290 nan 0.000 0.515 237 A N 1.074 123.901 122.820 0.011 0.000 2.477 237 A HA 0.571 4.891 4.320 -0.001 0.000 0.246 237 A C 1.640 179.214 177.584 -0.017 0.000 1.078 237 A CA 1.531 53.560 52.037 -0.012 0.000 0.770 237 A CB 0.299 19.280 19.000 -0.032 0.000 1.011 237 A HN 1.216 nan 8.150 nan 0.000 0.494 238 T N -0.219 114.322 114.554 -0.022 0.000 3.054 238 T HA 0.243 4.593 4.350 -0.001 0.000 0.259 238 T C 0.276 174.951 174.700 -0.041 0.000 1.092 238 T CA 0.997 63.085 62.100 -0.019 0.000 1.121 238 T CB -0.207 68.657 68.868 -0.008 0.000 0.912 238 T HN 0.750 nan 8.240 nan 0.000 0.489 239 E N -0.919 119.235 120.200 -0.077 0.000 2.375 239 E HA 0.602 4.951 4.350 -0.001 0.000 0.280 239 E C -1.791 174.677 176.600 -0.219 0.000 0.972 239 E CA -0.928 55.401 56.400 -0.118 0.000 0.782 239 E CB 1.967 31.614 29.700 -0.087 0.000 1.229 239 E HN 0.124 nan 8.360 nan 0.000 0.439 240 C N 1.553 120.640 119.300 -0.356 0.000 2.626 240 C HA 0.789 5.249 4.460 -0.001 0.000 0.310 240 C C -0.754 173.842 174.990 -0.657 0.000 1.191 240 C CA -0.663 57.925 59.018 -0.718 0.000 1.517 240 C CB 1.173 28.075 27.740 -1.397 0.000 2.102 240 C HN 0.577 nan 8.230 nan 0.000 0.479 241 V N 1.425 121.026 119.914 -0.522 0.000 2.709 241 V HA 0.681 4.800 4.120 -0.001 0.000 0.308 241 V C -0.860 175.323 176.094 0.148 0.000 1.062 241 V CA -0.424 61.813 62.300 -0.105 0.000 0.901 241 V CB 1.875 33.669 31.823 -0.049 0.000 1.003 241 V HN 0.819 nan 8.190 nan 0.000 0.425 242 N N 4.731 123.679 118.700 0.414 0.000 2.469 242 N HA 0.534 5.273 4.740 -0.001 0.000 0.253 242 N C -1.946 173.784 175.510 0.366 0.000 0.970 242 N CA -2.347 50.961 53.050 0.429 0.000 0.940 242 N CB 2.132 40.852 38.487 0.389 0.000 1.128 242 N HN 0.394 nan 8.380 nan 0.000 0.503 243 P HA -0.131 nan 4.420 nan 0.000 0.218 243 P C 0.638 178.103 177.300 0.275 0.000 1.146 243 P CA 1.342 64.597 63.100 0.258 0.000 0.813 243 P CB 0.350 32.150 31.700 0.167 0.000 0.778 244 Q N -1.012 118.906 119.800 0.196 0.000 2.369 244 Q HA -0.116 4.224 4.340 -0.001 0.000 0.206 244 Q C 1.052 177.106 176.000 0.089 0.000 0.963 244 Q CA 0.810 56.688 55.803 0.125 0.000 0.894 244 Q CB -0.367 28.421 28.738 0.082 0.000 0.965 244 Q HN 0.312 nan 8.270 nan 0.000 0.475 245 D N -0.771 119.675 120.400 0.078 0.000 2.363 245 D HA -0.026 4.613 4.640 -0.001 0.000 0.220 245 D C -0.468 175.637 176.300 -0.326 0.000 0.994 245 D CA 0.737 54.643 54.000 -0.157 0.000 0.890 245 D CB 0.212 40.825 40.800 -0.311 0.000 0.906 245 D HN 0.170 nan 8.370 nan 0.000 0.530 246 Y N -0.115 120.207 120.300 0.036 0.000 2.446 246 Y HA 0.307 4.856 4.550 -0.001 0.000 0.338 246 Y C 1.442 177.357 175.900 0.026 0.000 1.055 246 Y CA -0.847 57.270 58.100 0.028 0.000 1.101 246 Y CB 1.602 40.078 38.460 0.028 0.000 1.221 246 Y HN -0.397 nan 8.280 nan 0.000 0.460 247 K N 1.207 121.710 120.400 0.171 0.000 2.426 247 K HA 0.048 4.367 4.320 -0.001 0.000 0.193 247 K C -0.122 176.538 176.600 0.101 0.000 1.028 247 K CA 0.383 56.732 56.287 0.104 0.000 1.047 247 K CB 0.196 32.735 32.500 0.066 0.000 0.821 247 K HN 0.536 nan 8.250 nan 0.000 0.513 248 K N 0.995 121.473 120.400 0.129 0.000 2.295 248 K HA 0.436 4.755 4.320 -0.001 0.000 0.239 248 K C -3.051 173.582 176.600 0.055 0.000 0.991 248 K CA -2.351 53.979 56.287 0.072 0.000 0.845 248 K CB 0.942 33.472 32.500 0.049 0.000 1.197 248 K HN -0.353 nan 8.250 nan 0.000 0.441 249 P HA 0.013 nan 4.420 nan 0.000 0.266 249 P C 0.412 177.703 177.300 -0.016 0.000 1.195 249 P CA -0.329 62.783 63.100 0.019 0.000 0.768 249 P CB 0.367 32.072 31.700 0.009 0.000 0.838 250 I N 2.421 122.992 120.570 0.001 0.000 2.454 250 I HA -0.251 3.918 4.170 -0.001 0.000 0.254 250 I C 2.167 178.270 176.117 -0.022 0.000 1.156 250 I CA 1.435 62.704 61.300 -0.051 0.000 1.433 250 I CB -0.578 37.430 38.000 0.014 0.000 1.082 250 I HN 0.408 nan 8.210 nan 0.000 0.432 251 Q N 0.185 120.002 119.800 0.028 0.000 2.170 251 Q HA -0.288 4.051 4.340 -0.001 0.000 0.203 251 Q C 1.970 177.948 176.000 -0.036 0.000 0.976 251 Q CA 2.023 57.835 55.803 0.016 0.000 0.858 251 Q CB -0.855 27.877 28.738 -0.010 0.000 0.907 251 Q HN 0.701 nan 8.270 nan 0.000 0.433 252 E N 0.701 120.872 120.200 -0.049 0.000 2.047 252 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 252 E C 2.184 178.734 176.600 -0.084 0.000 0.987 252 E CA 1.200 57.565 56.400 -0.057 0.000 0.799 252 E CB 0.179 29.854 29.700 -0.041 0.000 0.752 252 E HN 0.239 nan 8.360 nan 0.000 0.449 253 V N 1.446 121.275 119.914 -0.142 0.000 2.252 253 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 253 V C 2.471 178.462 176.094 -0.172 0.000 1.056 253 V CA 1.762 63.922 62.300 -0.233 0.000 1.022 253 V CB -0.490 31.004 31.823 -0.548 0.000 0.641 253 V HN 0.348 nan 8.190 nan 0.000 0.445 254 L N -0.641 120.497 121.223 -0.140 0.000 2.093 254 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 254 L C 2.616 179.448 176.870 -0.063 0.000 1.085 254 L CA 1.725 56.508 54.840 -0.095 0.000 0.755 254 L CB -0.893 41.136 42.059 -0.049 0.000 0.904 254 L HN 0.352 nan 8.230 nan 0.000 0.435 255 T N -0.964 113.553 114.554 -0.060 0.000 2.746 255 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 255 T C 1.828 176.497 174.700 -0.051 0.000 1.039 255 T CA 1.361 63.425 62.100 -0.059 0.000 1.142 255 T CB -0.143 68.686 68.868 -0.065 0.000 0.866 255 T HN 0.321 nan 8.240 nan 0.000 0.444 256 E N 1.179 121.348 120.200 -0.051 0.000 2.051 256 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 256 E C 2.194 178.776 176.600 -0.030 0.000 0.991 256 E CA 1.203 57.581 56.400 -0.036 0.000 0.799 256 E CB -0.287 29.394 29.700 -0.032 0.000 0.748 256 E HN 0.499 nan 8.360 nan 0.000 0.449 257 M N 0.548 120.124 119.600 -0.041 0.000 2.202 257 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 257 M C 1.998 178.285 176.300 -0.021 0.000 1.063 257 M CA 1.813 57.094 55.300 -0.031 0.000 1.097 257 M CB -0.085 32.485 32.600 -0.049 0.000 1.382 257 M HN 0.066 nan 8.290 nan 0.000 0.413 258 S N -1.290 114.396 115.700 -0.024 0.000 2.572 258 S HA 0.202 4.671 4.470 -0.001 0.000 0.228 258 S C 0.135 174.730 174.600 -0.009 0.000 0.963 258 S CA -0.421 57.772 58.200 -0.011 0.000 0.939 258 S CB -0.647 62.545 63.200 -0.013 0.000 0.804 258 S HN 0.576 nan 8.310 nan 0.000 0.480 259 N N 1.117 119.809 118.700 -0.013 0.000 2.727 259 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 259 N C 0.608 176.108 175.510 -0.018 0.000 1.048 259 N CA 0.602 53.646 53.050 -0.010 0.000 0.714 259 N CB -1.461 37.028 38.487 0.002 0.000 0.959 259 N HN 0.879 nan 8.380 nan 0.000 0.544 260 G N -2.283 106.495 108.800 -0.038 0.000 2.198 260 G HA2 0.411 4.370 3.960 -0.001 0.000 0.156 260 G HA3 0.411 4.370 3.960 -0.001 0.000 0.156 260 G C 0.341 175.181 174.900 -0.100 0.000 1.012 260 G CA 0.041 45.104 45.100 -0.062 0.000 0.692 260 G HN 1.373 nan 8.290 nan 0.000 0.492 261 G N -1.821 106.927 108.800 -0.086 0.000 2.465 261 G HA2 0.501 4.460 3.960 -0.001 0.000 0.681 261 G HA3 0.501 4.460 3.960 -0.001 0.000 0.681 261 G C -0.060 174.786 174.900 -0.089 0.000 1.340 261 G CA 0.133 45.167 45.100 -0.111 0.000 0.884 261 G HN 1.871 nan 8.290 nan 0.000 0.650 262 V N -1.051 118.818 119.914 -0.075 0.000 3.036 262 V HA 0.629 4.748 4.120 -0.001 0.000 0.308 262 V C 1.081 177.121 176.094 -0.091 0.000 1.070 262 V CA 0.546 62.826 62.300 -0.034 0.000 1.056 262 V CB 1.625 33.462 31.823 0.022 0.000 1.084 262 V HN 0.722 nan 8.190 nan 0.000 0.471 263 D N 0.765 121.124 120.400 -0.069 0.000 2.123 263 D HA 0.077 4.716 4.640 -0.001 0.000 0.200 263 D C -0.103 175.744 176.300 -0.755 0.000 0.976 263 D CA 1.907 55.708 54.000 -0.331 0.000 0.831 263 D CB 0.110 40.748 40.800 -0.269 0.000 0.974 263 D HN 0.563 nan 8.370 nan 0.000 0.469 264 F N 0.002 119.957 119.950 0.007 0.000 2.561 264 F HA 0.241 4.767 4.527 -0.001 0.000 0.313 264 F C 0.056 175.761 175.800 -0.159 0.000 1.126 264 F CA -1.001 56.930 58.000 -0.115 0.000 0.918 264 F CB 2.076 41.059 39.000 -0.028 0.000 1.199 264 F HN -0.314 nan 8.300 nan 0.000 0.444 265 S N 1.588 117.167 115.700 -0.202 0.000 2.599 265 S HA 0.889 5.358 4.470 -0.001 0.000 0.294 265 S C -1.398 172.925 174.600 -0.462 0.000 1.094 265 S CA -0.703 57.440 58.200 -0.096 0.000 0.931 265 S CB 1.886 65.124 63.200 0.064 0.000 1.093 265 S HN 0.334 nan 8.310 nan 0.000 0.488 266 F N 0.426 120.520 119.950 0.240 0.000 2.557 266 F HA 0.475 5.001 4.527 -0.001 0.000 0.316 266 F C 0.114 176.044 175.800 0.218 0.000 1.141 266 F CA -0.619 57.493 58.000 0.188 0.000 0.922 266 F CB 1.954 41.039 39.000 0.142 0.000 1.194 266 F HN 0.607 nan 8.300 nan 0.000 0.443 267 E N 3.027 123.383 120.200 0.261 0.000 2.115 267 E HA 0.418 4.767 4.350 -0.001 0.000 0.282 267 E C -0.820 175.910 176.600 0.217 0.000 0.987 267 E CA -0.136 56.373 56.400 0.182 0.000 0.797 267 E CB 1.603 31.336 29.700 0.056 0.000 1.086 267 E HN 0.518 nan 8.360 nan 0.000 0.397 268 V N 6.528 126.586 119.914 0.241 0.000 2.778 268 V HA 0.232 4.351 4.120 -0.001 0.000 0.356 268 V C 0.732 176.930 176.094 0.172 0.000 1.283 268 V CA -0.063 62.350 62.300 0.189 0.000 1.247 268 V CB -0.413 31.512 31.823 0.170 0.000 1.408 268 V HN 0.613 nan 8.190 nan 0.000 0.620 269 I N 0.391 121.062 120.570 0.167 0.000 3.746 269 I HA 0.588 4.758 4.170 -0.001 0.000 0.262 269 I C 1.532 177.745 176.117 0.159 0.000 1.153 269 I CA 0.728 62.125 61.300 0.161 0.000 1.395 269 I CB 0.653 38.752 38.000 0.166 0.000 1.589 269 I HN 0.427 nan 8.210 nan 0.000 0.441 270 G N 2.435 111.308 108.800 0.123 0.000 2.337 270 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.134 270 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.134 270 G C -0.286 174.642 174.900 0.047 0.000 1.052 270 G CA -0.684 44.469 45.100 0.087 0.000 0.737 270 G HN 0.204 nan 8.290 nan 0.000 0.485 271 R N -0.501 120.028 120.500 0.048 0.000 2.621 271 R HA 0.596 4.936 4.340 -0.001 0.000 0.292 271 R C 1.563 177.875 176.300 0.021 0.000 0.969 271 R CA -0.992 55.127 56.100 0.033 0.000 0.887 271 R CB 1.381 31.710 30.300 0.049 0.000 1.180 271 R HN 0.093 nan 8.270 nan 0.000 0.450 272 L N 1.587 122.819 121.223 0.014 0.000 2.042 272 L HA -0.268 4.071 4.340 -0.001 0.000 0.210 272 L C 1.894 178.779 176.870 0.025 0.000 1.076 272 L CA 1.622 56.474 54.840 0.020 0.000 0.749 272 L CB -0.436 41.631 42.059 0.014 0.000 0.893 272 L HN 0.756 nan 8.230 nan 0.000 0.432 273 D N -0.596 119.813 120.400 0.015 0.000 2.117 273 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 273 D C 1.917 178.199 176.300 -0.029 0.000 0.987 273 D CA 1.995 55.997 54.000 0.004 0.000 0.829 273 D CB -0.890 39.919 40.800 0.014 0.000 0.961 273 D HN 0.387 nan 8.370 nan 0.000 0.460 274 T N -1.862 112.672 114.554 -0.033 0.000 2.951 274 T HA 0.002 4.351 4.350 -0.001 0.000 0.268 274 T C 2.206 176.773 174.700 -0.222 0.000 1.073 274 T CA 0.740 62.758 62.100 -0.135 0.000 1.134 274 T CB -0.441 68.402 68.868 -0.041 0.000 0.884 274 T HN 0.091 nan 8.240 nan 0.000 0.479 275 M N 0.881 120.446 119.600 -0.058 0.000 2.117 275 M HA -0.034 4.445 4.480 -0.001 0.000 0.262 275 M C 2.412 178.742 176.300 0.050 0.000 1.065 275 M CA 1.247 56.577 55.300 0.050 0.000 1.114 275 M CB -0.530 32.168 32.600 0.163 0.000 1.361 275 M HN 0.147 nan 8.290 nan 0.000 0.408 276 V N -0.414 119.501 119.914 0.001 0.000 2.379 276 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 276 V C 2.305 178.269 176.094 -0.217 0.000 1.044 276 V CA 2.049 64.284 62.300 -0.108 0.000 1.036 276 V CB -0.974 30.819 31.823 -0.050 0.000 0.664 276 V HN 0.471 nan 8.190 nan 0.000 0.453 277 T N 0.670 115.101 114.554 -0.205 0.000 2.684 277 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 277 T C 2.072 176.560 174.700 -0.354 0.000 1.036 277 T CA 1.864 63.827 62.100 -0.228 0.000 1.148 277 T CB -0.442 68.318 68.868 -0.179 0.000 0.863 277 T HN 0.570 nan 8.240 nan 0.000 0.436 278 A N 1.077 123.530 122.820 -0.612 0.000 1.902 278 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 278 A C 2.244 179.640 177.584 -0.313 0.000 1.181 278 A CA 1.374 53.053 52.037 -0.596 0.000 0.623 278 A CB -0.815 17.791 19.000 -0.656 0.000 0.818 278 A HN 0.422 nan 8.150 nan 0.000 0.443 279 L N -0.134 120.857 121.223 -0.387 0.000 2.012 279 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 279 L C 2.579 179.211 176.870 -0.398 0.000 1.073 279 L CA 2.687 57.196 54.840 -0.551 0.000 0.748 279 L CB -0.767 40.639 42.059 -1.089 0.000 0.891 279 L HN 0.332 nan 8.230 nan 0.000 0.431 280 S N -1.435 114.070 115.700 -0.325 0.000 2.399 280 S HA -0.205 4.264 4.470 -0.001 0.000 0.231 280 S C 2.264 176.762 174.600 -0.170 0.000 1.022 280 S CA 1.181 59.239 58.200 -0.236 0.000 0.983 280 S CB -0.839 62.251 63.200 -0.184 0.000 0.803 280 S HN 0.789 nan 8.310 nan 0.000 0.480 281 C N 1.929 121.156 119.300 -0.123 0.000 2.500 281 C HA 0.393 4.852 4.460 -0.001 0.000 0.273 281 C C 1.598 176.537 174.990 -0.085 0.000 1.428 281 C CA -0.956 58.029 59.018 -0.055 0.000 1.766 281 C CB -2.565 25.222 27.740 0.078 0.000 1.817 281 C HN 0.737 nan 8.230 nan 0.000 0.543 282 C N 1.007 120.220 119.300 -0.144 0.000 2.534 282 C HA 0.417 4.876 4.460 -0.001 0.000 0.385 282 C C 0.594 175.437 174.990 -0.245 0.000 1.264 282 C CA -0.589 58.320 59.018 -0.182 0.000 2.342 282 C CB 0.093 27.708 27.740 -0.208 0.000 2.564 282 C HN 0.675 nan 8.230 nan 0.000 0.603 283 Q N 1.879 121.489 119.800 -0.317 0.000 2.286 283 Q HA 0.004 4.344 4.340 -0.001 0.000 0.290 283 Q C 1.407 177.131 176.000 -0.460 0.000 1.049 283 Q CA 0.944 56.476 55.803 -0.451 0.000 0.923 283 Q CB 0.746 29.019 28.738 -0.776 0.000 1.183 283 Q HN 1.021 nan 8.270 nan 0.000 0.383 284 E N 2.995 122.980 120.200 -0.358 0.000 2.268 284 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 284 E C 0.920 177.368 176.600 -0.253 0.000 0.995 284 E CA 1.148 57.388 56.400 -0.267 0.000 0.836 284 E CB 0.047 29.630 29.700 -0.195 0.000 0.763 284 E HN 0.567 nan 8.360 nan 0.000 0.491 285 A N 0.578 123.199 122.820 -0.332 0.000 2.014 285 A HA 0.063 4.382 4.320 -0.001 0.000 0.210 285 A C 1.192 178.710 177.584 -0.111 0.000 1.188 285 A CA 0.613 52.536 52.037 -0.189 0.000 0.731 285 A CB -0.184 18.756 19.000 -0.100 0.000 0.858 285 A HN 0.526 nan 8.150 nan 0.000 0.464 286 Y N -3.055 117.178 120.300 -0.111 0.000 2.666 286 Y HA 0.525 5.074 4.550 -0.001 0.000 0.260 286 Y C 0.726 176.510 175.900 -0.194 0.000 1.089 286 Y CA -1.154 56.870 58.100 -0.128 0.000 1.246 286 Y CB -0.825 37.567 38.460 -0.114 0.000 1.353 286 Y HN 0.095 nan 8.280 nan 0.000 0.558 287 G N 1.350 109.981 108.800 -0.282 0.000 2.594 287 G HA2 0.449 4.409 3.960 -0.001 0.000 0.243 287 G HA3 0.449 4.409 3.960 -0.001 0.000 0.243 287 G C -0.996 173.773 174.900 -0.218 0.000 1.229 287 G CA -0.115 44.816 45.100 -0.280 0.000 0.843 287 G HN 0.110 nan 8.290 nan 0.000 0.578 288 V N 0.309 120.065 119.914 -0.263 0.000 2.588 288 V HA 0.616 4.736 4.120 -0.001 0.000 0.304 288 V C -0.039 175.975 176.094 -0.134 0.000 1.042 288 V CA -0.714 61.510 62.300 -0.126 0.000 0.877 288 V CB 1.856 33.680 31.823 0.003 0.000 0.996 288 V HN 0.815 nan 8.190 nan 0.000 0.425 289 S N 3.401 119.054 115.700 -0.078 0.000 2.532 289 S HA 0.786 5.255 4.470 -0.001 0.000 0.299 289 S C -1.063 173.573 174.600 0.059 0.000 1.105 289 S CA -0.439 57.709 58.200 -0.087 0.000 1.018 289 S CB 1.639 64.766 63.200 -0.120 0.000 1.021 289 S HN 0.481 nan 8.310 nan 0.000 0.483 290 V N 6.294 126.150 119.914 -0.097 0.000 2.409 290 V HA 0.485 4.604 4.120 -0.001 0.000 0.291 290 V C -0.202 175.948 176.094 0.094 0.000 1.020 290 V CA -0.679 61.627 62.300 0.011 0.000 0.848 290 V CB 1.401 33.233 31.823 0.015 0.000 0.990 290 V HN 0.826 nan 8.190 nan 0.000 0.430 291 I N 4.878 125.483 120.570 0.058 0.000 2.352 291 I HA 0.224 4.394 4.170 -0.001 0.000 0.290 291 I C 0.733 176.877 176.117 0.044 0.000 1.036 291 I CA 0.086 61.409 61.300 0.038 0.000 1.336 291 I CB 1.423 39.367 38.000 -0.093 0.000 1.407 291 I HN 0.409 nan 8.210 nan 0.000 0.497 292 V N 5.003 124.974 119.914 0.095 0.000 3.219 292 V HA 0.175 4.294 4.120 -0.001 0.000 0.240 292 V C 1.259 177.404 176.094 0.085 0.000 1.222 292 V CA 0.242 62.598 62.300 0.093 0.000 1.181 292 V CB 0.204 32.107 31.823 0.134 0.000 0.941 292 V HN 0.851 nan 8.190 nan 0.000 0.471 293 G N 0.587 109.444 108.800 0.096 0.000 2.544 293 G HA2 0.384 4.343 3.960 -0.001 0.000 0.242 293 G HA3 0.384 4.343 3.960 -0.001 0.000 0.242 293 G C -0.585 174.359 174.900 0.073 0.000 1.247 293 G CA 0.007 45.172 45.100 0.108 0.000 0.840 293 G HN 0.086 nan 8.290 nan 0.000 0.578 294 V N 4.848 124.828 119.914 0.109 0.000 2.364 294 V HA 0.320 4.439 4.120 -0.001 0.000 0.272 294 V C -1.506 174.543 176.094 -0.074 0.000 1.036 294 V CA -1.075 61.243 62.300 0.031 0.000 0.880 294 V CB 1.416 33.300 31.823 0.101 0.000 0.991 294 V HN 0.695 nan 8.190 nan 0.000 0.460 295 P HA 0.446 nan 4.420 nan 0.000 0.283 295 P C -2.902 174.314 177.300 -0.141 0.000 1.278 295 P CA -2.499 60.540 63.100 -0.101 0.000 0.834 295 P CB 0.507 32.172 31.700 -0.058 0.000 1.150 296 P HA 0.027 nan 4.420 nan 0.000 0.262 296 P C -0.217 177.040 177.300 -0.072 0.000 1.182 296 P CA 0.517 63.555 63.100 -0.104 0.000 0.761 296 P CB -0.228 31.433 31.700 -0.065 0.000 0.795 297 D N 2.365 122.726 120.400 -0.064 0.000 2.583 297 D HA -0.032 4.607 4.640 -0.001 0.000 0.232 297 D C 0.187 176.468 176.300 -0.032 0.000 1.128 297 D CA 1.306 55.282 54.000 -0.041 0.000 0.859 297 D CB 0.007 40.791 40.800 -0.028 0.000 1.169 297 D HN 0.319 nan 8.370 nan 0.000 0.481 298 S N 0.320 116.003 115.700 -0.028 0.000 3.084 298 S HA -0.251 4.219 4.470 -0.001 0.000 0.277 298 S C -0.137 174.450 174.600 -0.022 0.000 1.295 298 S CA 0.724 58.911 58.200 -0.022 0.000 1.170 298 S CB -1.384 61.807 63.200 -0.015 0.000 1.412 298 S HN 0.748 nan 8.310 nan 0.000 0.669 299 Q N 0.949 120.732 119.800 -0.027 0.000 2.243 299 Q HA 0.434 4.774 4.340 -0.001 0.000 0.252 299 Q C -0.035 175.951 176.000 -0.024 0.000 0.909 299 Q CA -0.248 55.542 55.803 -0.022 0.000 0.922 299 Q CB 0.799 29.524 28.738 -0.022 0.000 1.215 299 Q HN 0.420 nan 8.270 nan 0.000 0.427 300 N N 1.689 120.380 118.700 -0.016 0.000 2.473 300 N HA 0.312 5.052 4.740 -0.001 0.000 0.291 300 N C -0.716 174.793 175.510 -0.002 0.000 1.083 300 N CA -0.558 52.484 53.050 -0.014 0.000 0.951 300 N CB 0.948 39.430 38.487 -0.009 0.000 1.164 300 N HN 0.311 nan 8.380 nan 0.000 0.480 301 L N -0.307 120.920 121.223 0.007 0.000 2.454 301 L HA 0.612 4.951 4.340 -0.001 0.000 0.256 301 L C 0.299 177.196 176.870 0.044 0.000 1.136 301 L CA -0.310 54.551 54.840 0.035 0.000 0.804 301 L CB 0.916 43.017 42.059 0.071 0.000 1.181 301 L HN 0.292 nan 8.230 nan 0.000 0.469 302 S N 1.326 117.055 115.700 0.048 0.000 2.519 302 S HA 0.890 5.360 4.470 -0.001 0.000 0.309 302 S C -0.638 173.990 174.600 0.046 0.000 1.100 302 S CA -0.660 57.564 58.200 0.040 0.000 1.059 302 S CB 0.691 63.903 63.200 0.020 0.000 1.008 302 S HN 0.870 nan 8.310 nan 0.000 0.478 303 M N 3.084 122.713 119.600 0.049 0.000 2.578 303 M HA 0.598 5.077 4.480 -0.001 0.000 0.276 303 M C -1.198 175.102 176.300 0.001 0.000 1.245 303 M CA -0.773 54.539 55.300 0.019 0.000 0.871 303 M CB 1.103 33.726 32.600 0.038 0.000 1.722 303 M HN 0.390 nan 8.290 nan 0.000 0.473 304 N N 2.047 120.725 118.700 -0.036 0.000 2.414 304 N HA 0.432 5.171 4.740 -0.001 0.000 0.256 304 N C -2.054 173.428 175.510 -0.046 0.000 1.029 304 N CA -1.786 51.242 53.050 -0.037 0.000 0.948 304 N CB 1.394 39.851 38.487 -0.050 0.000 1.102 304 N HN 0.572 nan 8.380 nan 0.000 0.496 305 P HA -0.103 nan 4.420 nan 0.000 0.230 305 P C 1.324 178.600 177.300 -0.040 0.000 1.158 305 P CA 0.473 63.563 63.100 -0.018 0.000 0.769 305 P CB 0.263 31.966 31.700 0.005 0.000 0.807 306 M N -0.184 119.387 119.600 -0.049 0.000 2.267 306 M HA -0.104 4.376 4.480 -0.001 0.000 0.263 306 M C 1.819 178.067 176.300 -0.086 0.000 1.063 306 M CA 1.518 56.783 55.300 -0.058 0.000 1.090 306 M CB -1.236 31.331 32.600 -0.054 0.000 1.392 306 M HN -0.178 nan 8.290 nan 0.000 0.422 307 L N -1.213 119.941 121.223 -0.116 0.000 2.131 307 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 307 L C 2.057 178.828 176.870 -0.165 0.000 1.092 307 L CA 1.003 55.742 54.840 -0.170 0.000 0.759 307 L CB -0.638 41.272 42.059 -0.249 0.000 0.903 307 L HN 0.372 nan 8.230 nan 0.000 0.435 308 L N -1.312 119.840 121.223 -0.117 0.000 2.202 308 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 308 L C 2.350 179.187 176.870 -0.054 0.000 1.083 308 L CA 0.407 55.202 54.840 -0.076 0.000 0.790 308 L CB -0.224 41.827 42.059 -0.015 0.000 0.942 308 L HN 0.172 nan 8.230 nan 0.000 0.452 309 L N 0.058 121.253 121.223 -0.047 0.000 2.127 309 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 309 L C 2.735 179.579 176.870 -0.043 0.000 1.089 309 L CA 1.506 56.326 54.840 -0.035 0.000 0.757 309 L CB -0.404 41.637 42.059 -0.030 0.000 0.899 309 L HN 0.372 nan 8.230 nan 0.000 0.434 310 S N -1.349 114.313 115.700 -0.063 0.000 2.481 310 S HA 0.061 4.530 4.470 -0.001 0.000 0.231 310 S C 1.503 176.063 174.600 -0.067 0.000 0.996 310 S CA 0.695 58.855 58.200 -0.068 0.000 0.942 310 S CB 0.363 63.508 63.200 -0.092 0.000 0.768 310 S HN 0.533 nan 8.310 nan 0.000 0.520 311 G N 0.493 109.253 108.800 -0.067 0.000 2.613 311 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.199 311 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.199 311 G C 0.069 174.930 174.900 -0.066 0.000 0.991 311 G CA -0.737 44.332 45.100 -0.052 0.000 0.756 311 G HN 0.403 nan 8.290 nan 0.000 0.515 312 R N 0.889 121.325 120.500 -0.106 0.000 2.679 312 R HA 0.453 4.792 4.340 -0.001 0.000 0.268 312 R C -0.359 175.905 176.300 -0.060 0.000 1.044 312 R CA 0.819 56.844 56.100 -0.124 0.000 1.105 312 R CB 0.341 30.523 30.300 -0.195 0.000 0.989 312 R HN 0.134 nan 8.270 nan 0.000 0.447 313 T N 1.970 116.500 114.554 -0.039 0.000 2.797 313 T HA 0.254 4.603 4.350 -0.001 0.000 0.279 313 T C -1.290 173.474 174.700 0.107 0.000 0.991 313 T CA -0.454 61.669 62.100 0.037 0.000 0.979 313 T CB 0.898 69.788 68.868 0.037 0.000 0.943 313 T HN 0.402 nan 8.240 nan 0.000 0.444 314 W N 4.032 125.296 121.300 -0.060 0.000 2.600 314 W HA 0.593 5.252 4.660 -0.001 0.000 0.325 314 W C -0.835 175.650 176.519 -0.056 0.000 1.034 314 W CA -1.576 55.728 57.345 -0.069 0.000 1.226 314 W CB 0.932 30.350 29.460 -0.069 0.000 1.379 314 W HN 0.576 nan 8.180 nan 0.000 0.466 315 K N 2.878 123.352 120.400 0.123 0.000 2.444 315 K HA 0.898 5.217 4.320 -0.001 0.000 0.252 315 K C -0.066 176.460 176.600 -0.123 0.000 0.993 315 K CA -1.079 55.187 56.287 -0.036 0.000 0.847 315 K CB 2.387 34.891 32.500 0.005 0.000 1.340 315 K HN 0.490 nan 8.250 nan 0.000 0.446 316 G N -0.368 108.342 108.800 -0.149 0.000 2.818 316 G HA2 0.847 4.807 3.960 -0.001 0.000 0.286 316 G HA3 0.847 4.807 3.960 -0.001 0.000 0.286 316 G C -1.666 173.177 174.900 -0.095 0.000 1.364 316 G CA -0.825 44.198 45.100 -0.128 0.000 0.938 316 G HN 0.635 nan 8.290 nan 0.000 0.490 317 A N -0.733 122.042 122.820 -0.075 0.000 2.605 317 A HA 0.676 4.995 4.320 -0.001 0.000 0.294 317 A C -1.540 176.022 177.584 -0.037 0.000 1.062 317 A CA -0.522 51.475 52.037 -0.066 0.000 0.682 317 A CB 1.291 20.265 19.000 -0.044 0.000 1.278 317 A HN 1.229 nan 8.150 nan 0.000 0.410 318 I N 0.959 121.514 120.570 -0.024 0.000 2.392 318 I HA 0.587 4.756 4.170 -0.001 0.000 0.295 318 I C 0.147 176.426 176.117 0.269 0.000 0.985 318 I CA -0.435 60.929 61.300 0.107 0.000 1.221 318 I CB 0.801 38.818 38.000 0.028 0.000 1.366 318 I HN 1.056 nan 8.210 nan 0.000 0.467 319 F N 7.152 127.223 119.950 0.200 0.000 3.091 319 F HA -0.235 4.291 4.527 -0.001 0.000 0.288 319 F C 1.053 176.944 175.800 0.152 0.000 0.907 319 F CA 0.989 59.112 58.000 0.207 0.000 1.028 319 F CB -1.338 37.661 39.000 0.000 0.000 1.022 319 F HN 0.898 nan 8.300 nan 0.000 0.665 320 G N -0.187 108.596 108.800 -0.029 0.000 2.166 320 G HA2 0.078 4.037 3.960 -0.001 0.000 0.260 320 G HA3 0.078 4.037 3.960 -0.001 0.000 0.260 320 G C 2.268 176.903 174.900 -0.441 0.000 0.986 320 G CA 1.155 46.101 45.100 -0.257 0.000 0.683 320 G HN 2.323 nan 8.290 nan 0.000 0.527 321 G N -1.933 106.748 108.800 -0.199 0.000 2.184 321 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.264 321 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.264 321 G C 0.368 175.190 174.900 -0.130 0.000 0.975 321 G CA 0.529 45.528 45.100 -0.169 0.000 0.642 321 G HN 1.212 nan 8.290 nan 0.000 0.536 322 F N 1.751 121.679 119.950 -0.036 0.000 2.504 322 F HA 0.394 4.920 4.527 -0.001 0.000 0.369 322 F C 1.332 177.211 175.800 0.133 0.000 1.082 322 F CA -0.223 57.775 58.000 -0.004 0.000 1.216 322 F CB 0.740 39.642 39.000 -0.165 0.000 1.108 322 F HN -0.066 nan 8.300 nan 0.000 0.554 323 K N 2.390 122.975 120.400 0.308 0.000 2.419 323 K HA 0.024 4.343 4.320 -0.001 0.000 0.282 323 K C 1.197 177.937 176.600 0.233 0.000 1.056 323 K CA 0.209 56.628 56.287 0.219 0.000 1.035 323 K CB 0.492 33.083 32.500 0.152 0.000 0.921 323 K HN 0.790 nan 8.250 nan 0.000 0.472 324 S N 3.340 119.159 115.700 0.199 0.000 2.355 324 S HA -0.208 4.261 4.470 -0.001 0.000 0.222 324 S C 1.887 176.553 174.600 0.109 0.000 1.031 324 S CA 0.902 59.223 58.200 0.202 0.000 0.993 324 S CB -0.040 63.111 63.200 -0.082 0.000 0.859 324 S HN 0.632 nan 8.310 nan 0.000 0.453 325 K N 1.006 121.436 120.400 0.050 0.000 2.116 325 K HA -0.053 4.266 4.320 -0.001 0.000 0.203 325 K C 1.417 178.043 176.600 0.044 0.000 1.052 325 K CA 1.334 57.639 56.287 0.029 0.000 0.952 325 K CB -0.148 32.357 32.500 0.008 0.000 0.729 325 K HN 0.252 nan 8.250 nan 0.000 0.446 326 D N -0.120 120.316 120.400 0.060 0.000 2.117 326 D HA -0.090 4.549 4.640 -0.001 0.000 0.198 326 D C 1.801 178.133 176.300 0.054 0.000 0.982 326 D CA 1.203 55.239 54.000 0.059 0.000 0.828 326 D CB -0.017 40.829 40.800 0.076 0.000 0.967 326 D HN 0.102 nan 8.370 nan 0.000 0.464 327 S N -0.231 115.507 115.700 0.064 0.000 2.406 327 S HA -0.020 4.449 4.470 -0.001 0.000 0.224 327 S C 2.323 176.881 174.600 -0.070 0.000 1.030 327 S CA 0.053 58.237 58.200 -0.026 0.000 0.958 327 S CB 0.012 63.145 63.200 -0.111 0.000 0.811 327 S HN 0.037 nan 8.310 nan 0.000 0.489 328 V N 3.147 123.071 119.914 0.017 0.000 2.282 328 V HA -0.130 3.989 4.120 -0.001 0.000 0.249 328 V C -0.843 175.265 176.094 0.022 0.000 1.057 328 V CA 1.904 64.227 62.300 0.038 0.000 1.032 328 V CB -1.584 30.299 31.823 0.100 0.000 0.645 328 V HN 0.336 nan 8.190 nan 0.000 0.447 329 P HA -0.148 nan 4.420 nan 0.000 0.218 329 P C 1.580 178.895 177.300 0.025 0.000 1.149 329 P CA 1.285 64.400 63.100 0.024 0.000 0.817 329 P CB 0.024 31.737 31.700 0.022 0.000 0.785 330 K N 0.031 120.442 120.400 0.017 0.000 2.103 330 K HA -0.027 4.293 4.320 -0.001 0.000 0.204 330 K C 1.891 178.520 176.600 0.048 0.000 1.052 330 K CA 1.202 57.506 56.287 0.028 0.000 0.945 330 K CB -1.198 31.319 32.500 0.029 0.000 0.722 330 K HN 0.026 nan 8.250 nan 0.000 0.443 331 L N -0.033 121.205 121.223 0.024 0.000 2.046 331 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 331 L C 2.233 179.223 176.870 0.199 0.000 1.077 331 L CA 0.867 55.782 54.840 0.124 0.000 0.747 331 L CB -0.448 41.604 42.059 -0.011 0.000 0.896 331 L HN -0.023 nan 8.230 nan 0.000 0.432 332 V N 0.100 120.079 119.914 0.108 0.000 2.295 332 V HA -0.315 3.804 4.120 -0.001 0.000 0.246 332 V C 2.771 178.909 176.094 0.073 0.000 1.049 332 V CA 1.851 64.211 62.300 0.099 0.000 1.024 332 V CB -0.944 30.915 31.823 0.061 0.000 0.648 332 V HN 0.494 nan 8.190 nan 0.000 0.447 333 A N -0.123 122.720 122.820 0.038 0.000 1.908 333 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 333 A C 1.983 179.540 177.584 -0.045 0.000 1.181 333 A CA 2.123 54.159 52.037 -0.001 0.000 0.627 333 A CB -0.628 18.376 19.000 0.007 0.000 0.818 333 A HN 0.550 nan 8.150 nan 0.000 0.445 334 D N -1.186 119.204 120.400 -0.017 0.000 2.117 334 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 334 D C 1.584 177.642 176.300 -0.403 0.000 0.987 334 D CA 1.161 55.108 54.000 -0.089 0.000 0.829 334 D CB -0.459 40.415 40.800 0.124 0.000 0.961 334 D HN 0.466 nan 8.370 nan 0.000 0.460 335 F N 1.300 120.811 119.950 -0.732 0.000 2.134 335 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 335 F C 2.095 177.595 175.800 -0.500 0.000 1.097 335 F CA 1.191 58.593 58.000 -0.998 0.000 1.264 335 F CB -0.185 38.386 39.000 -0.715 0.000 1.001 335 F HN -0.178 nan 8.300 nan 0.000 0.479 336 M N 0.301 119.672 119.600 -0.382 0.000 2.213 336 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 336 M C 2.132 178.215 176.300 -0.361 0.000 1.062 336 M CA 1.408 56.487 55.300 -0.370 0.000 1.105 336 M CB -1.977 30.538 32.600 -0.142 0.000 1.385 336 M HN 0.309 nan 8.290 nan 0.000 0.417 337 A N -0.197 122.440 122.820 -0.305 0.000 2.302 337 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 337 A C 0.690 178.109 177.584 -0.276 0.000 1.243 337 A CA 0.027 51.923 52.037 -0.234 0.000 0.856 337 A CB -0.280 18.633 19.000 -0.144 0.000 0.893 337 A HN 0.439 nan 8.150 nan 0.000 0.491 338 K N -0.779 119.361 120.400 -0.433 0.000 3.129 338 K HA -0.165 4.154 4.320 -0.001 0.000 0.273 338 K C 0.294 176.730 176.600 -0.273 0.000 1.123 338 K CA 1.029 57.078 56.287 -0.396 0.000 0.800 338 K CB -1.628 30.711 32.500 -0.268 0.000 1.238 338 K HN 0.513 nan 8.250 nan 0.000 0.492 339 K N 0.037 120.251 120.400 -0.310 0.000 2.296 339 K HA 0.032 4.351 4.320 -0.001 0.000 0.200 339 K C 1.161 177.796 176.600 0.059 0.000 1.048 339 K CA 1.139 57.372 56.287 -0.091 0.000 0.966 339 K CB -0.166 32.346 32.500 0.020 0.000 0.754 339 K HN 0.455 nan 8.250 nan 0.000 0.466 340 F N -2.225 117.696 119.950 -0.048 0.000 2.711 340 F HA 0.699 5.226 4.527 -0.001 0.000 0.313 340 F C -1.403 174.387 175.800 -0.017 0.000 1.141 340 F CA -2.068 55.910 58.000 -0.037 0.000 0.941 340 F CB 0.811 39.721 39.000 -0.150 0.000 1.349 340 F HN -0.215 nan 8.300 nan 0.000 0.464 341 A N 1.235 124.232 122.820 0.295 0.000 2.350 341 A HA 0.793 5.113 4.320 -0.001 0.000 0.324 341 A C -0.561 177.158 177.584 0.225 0.000 1.118 341 A CA -0.691 51.482 52.037 0.226 0.000 0.783 341 A CB 1.255 20.342 19.000 0.145 0.000 1.236 341 A HN 0.976 nan 8.150 nan 0.000 0.457 342 L N 0.303 121.645 121.223 0.198 0.000 2.609 342 L HA 0.100 4.439 4.340 -0.001 0.000 0.230 342 L C 1.152 178.053 176.870 0.051 0.000 1.064 342 L CA 0.106 54.957 54.840 0.018 0.000 0.873 342 L CB -0.075 41.821 42.059 -0.272 0.000 1.139 342 L HN 0.674 nan 8.230 nan 0.000 0.490 343 D N 1.150 121.604 120.400 0.090 0.000 2.172 343 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 343 D C -0.656 175.676 176.300 0.054 0.000 0.999 343 D CA 1.479 55.516 54.000 0.062 0.000 0.856 343 D CB -1.265 39.573 40.800 0.064 0.000 0.934 343 D HN 0.261 nan 8.370 nan 0.000 0.453 344 P HA -0.063 nan 4.420 nan 0.000 0.221 344 P C 1.537 178.878 177.300 0.068 0.000 1.145 344 P CA 0.705 63.846 63.100 0.068 0.000 0.795 344 P CB -0.065 31.688 31.700 0.088 0.000 0.775 345 L N -1.854 119.414 121.223 0.074 0.000 2.341 345 L HA 0.072 4.411 4.340 -0.001 0.000 0.214 345 L C 1.098 178.000 176.870 0.053 0.000 1.115 345 L CA 0.251 55.135 54.840 0.074 0.000 0.820 345 L CB -0.348 41.766 42.059 0.091 0.000 0.944 345 L HN -0.092 nan 8.230 nan 0.000 0.452 346 I N 0.660 121.252 120.570 0.036 0.000 2.291 346 I HA 0.025 4.194 4.170 -0.001 0.000 0.292 346 I C 1.261 177.381 176.117 0.004 0.000 1.064 346 I CA -0.049 61.265 61.300 0.024 0.000 1.269 346 I CB 1.343 39.350 38.000 0.011 0.000 1.418 346 I HN 0.088 nan 8.210 nan 0.000 0.485 347 T N 0.585 115.152 114.554 0.022 0.000 2.990 347 T HA 0.203 4.552 4.350 -0.001 0.000 0.249 347 T C 0.402 174.884 174.700 -0.364 0.000 1.039 347 T CA 0.276 62.323 62.100 -0.088 0.000 1.036 347 T CB 0.040 68.931 68.868 0.039 0.000 0.994 347 T HN 0.498 nan 8.240 nan 0.000 0.489 348 H N 0.365 119.423 119.070 -0.021 0.000 2.930 348 H HA 0.664 5.220 4.556 -0.001 0.000 0.371 348 H C -1.139 174.169 175.328 -0.034 0.000 1.169 348 H CA -0.956 55.075 56.048 -0.028 0.000 1.157 348 H CB 2.380 32.119 29.762 -0.038 0.000 1.789 348 H HN 0.243 nan 8.280 nan 0.000 0.547 349 V N 1.095 121.052 119.914 0.072 0.000 2.638 349 V HA 0.756 4.875 4.120 -0.001 0.000 0.306 349 V C -0.938 175.164 176.094 0.013 0.000 1.052 349 V CA -0.687 61.627 62.300 0.025 0.000 0.885 349 V CB 1.572 33.397 31.823 0.004 0.000 0.999 349 V HN 0.577 nan 8.190 nan 0.000 0.424 350 L N 4.352 125.564 121.223 -0.019 0.000 2.415 350 L HA 0.680 5.019 4.340 -0.001 0.000 0.256 350 L C -2.601 174.229 176.870 -0.067 0.000 1.010 350 L CA -1.962 52.854 54.840 -0.040 0.000 0.826 350 L CB 3.487 45.512 42.059 -0.057 0.000 1.405 350 L HN 0.448 nan 8.230 nan 0.000 0.410 351 P HA 0.008 nan 4.420 nan 0.000 0.272 351 P C 0.551 177.778 177.300 -0.121 0.000 1.223 351 P CA -0.232 62.823 63.100 -0.076 0.000 0.784 351 P CB 0.686 32.358 31.700 -0.048 0.000 0.923 352 F N 2.998 122.725 119.950 -0.373 0.000 2.147 352 F HA -0.247 4.279 4.527 -0.001 0.000 0.301 352 F C 1.830 177.453 175.800 -0.295 0.000 1.084 352 F CA 1.970 59.671 58.000 -0.498 0.000 1.268 352 F CB -0.603 37.922 39.000 -0.792 0.000 1.009 352 F HN 0.297 nan 8.300 nan 0.000 0.486 353 E N -0.065 119.928 120.200 -0.345 0.000 2.333 353 E HA -0.171 4.178 4.350 -0.001 0.000 0.198 353 E C 1.065 177.473 176.600 -0.320 0.000 1.007 353 E CA 0.790 56.956 56.400 -0.389 0.000 0.845 353 E CB -0.708 28.894 29.700 -0.164 0.000 0.766 353 E HN 0.397 nan 8.360 nan 0.000 0.507 354 K N 0.976 121.223 120.400 -0.255 0.000 2.577 354 K HA 0.220 4.540 4.320 -0.001 0.000 0.210 354 K C 1.542 178.023 176.600 -0.199 0.000 1.048 354 K CA -0.272 55.906 56.287 -0.181 0.000 1.188 354 K CB -0.064 32.368 32.500 -0.114 0.000 0.910 354 K HN 0.205 nan 8.250 nan 0.000 0.483 355 I N 1.015 121.390 120.570 -0.325 0.000 2.194 355 I HA -0.371 3.798 4.170 -0.001 0.000 0.246 355 I C 1.414 177.501 176.117 -0.051 0.000 1.093 355 I CA 1.497 62.613 61.300 -0.307 0.000 1.355 355 I CB 0.178 37.796 38.000 -0.637 0.000 1.046 355 I HN 0.236 nan 8.210 nan 0.000 0.413 356 N N 0.692 119.365 118.700 -0.046 0.000 2.166 356 N HA -0.262 4.478 4.740 -0.001 0.000 0.186 356 N C 1.726 177.283 175.510 0.078 0.000 1.019 356 N CA 1.563 54.660 53.050 0.079 0.000 0.856 356 N CB -0.363 38.140 38.487 0.027 0.000 0.993 356 N HN 0.564 nan 8.380 nan 0.000 0.426 357 E N 0.518 120.717 120.200 -0.001 0.000 2.085 357 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 357 E C 1.937 178.515 176.600 -0.036 0.000 0.994 357 E CA 1.310 57.698 56.400 -0.020 0.000 0.801 357 E CB -0.253 29.419 29.700 -0.046 0.000 0.743 357 E HN 0.337 nan 8.360 nan 0.000 0.453 358 G N -0.070 108.699 108.800 -0.051 0.000 2.422 358 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 358 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 358 G C 1.227 176.035 174.900 -0.154 0.000 1.146 358 G CA 0.675 45.697 45.100 -0.130 0.000 0.769 358 G HN 0.255 nan 8.290 nan 0.000 0.547 359 F N 1.392 121.298 119.950 -0.074 0.000 2.186 359 F HA 0.034 4.561 4.527 -0.001 0.000 0.299 359 F C 2.425 178.211 175.800 -0.023 0.000 1.090 359 F CA 1.234 59.228 58.000 -0.010 0.000 1.307 359 F CB -0.045 39.007 39.000 0.086 0.000 1.019 359 F HN 0.052 nan 8.300 nan 0.000 0.489 360 D N 0.291 120.765 120.400 0.124 0.000 2.123 360 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 360 D C 2.458 178.744 176.300 -0.024 0.000 0.992 360 D CA 1.166 55.192 54.000 0.044 0.000 0.833 360 D CB -0.558 40.251 40.800 0.015 0.000 0.954 360 D HN 0.235 nan 8.370 nan 0.000 0.455 361 L N 0.067 121.234 121.223 -0.093 0.000 2.046 361 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 361 L C 2.419 179.203 176.870 -0.144 0.000 1.077 361 L CA 0.475 55.206 54.840 -0.181 0.000 0.747 361 L CB -0.278 41.563 42.059 -0.363 0.000 0.896 361 L HN 0.075 nan 8.230 nan 0.000 0.432 362 L N -0.131 121.013 121.223 -0.131 0.000 2.027 362 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 362 L C 2.707 179.557 176.870 -0.033 0.000 1.074 362 L CA 1.652 56.431 54.840 -0.101 0.000 0.745 362 L CB -0.365 41.597 42.059 -0.160 0.000 0.898 362 L HN 0.054 nan 8.230 nan 0.000 0.433 363 R N -0.561 119.943 120.500 0.007 0.000 2.120 363 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 363 R C 2.348 178.658 176.300 0.016 0.000 1.123 363 R CA 1.338 57.459 56.100 0.035 0.000 0.975 363 R CB -0.573 29.766 30.300 0.065 0.000 0.866 363 R HN 0.646 nan 8.270 nan 0.000 0.446 364 S N -0.794 114.904 115.700 -0.003 0.000 2.481 364 S HA 0.031 4.501 4.470 -0.001 0.000 0.231 364 S C 1.564 176.158 174.600 -0.009 0.000 0.996 364 S CA 0.731 58.926 58.200 -0.008 0.000 0.942 364 S CB 0.325 63.513 63.200 -0.021 0.000 0.768 364 S HN 0.526 nan 8.310 nan 0.000 0.520 365 G N 0.982 109.774 108.800 -0.012 0.000 2.175 365 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.244 365 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.244 365 G C 0.595 175.491 174.900 -0.008 0.000 0.982 365 G CA 0.492 45.588 45.100 -0.007 0.000 0.641 365 G HN 0.572 nan 8.290 nan 0.000 0.527 366 E N 0.689 120.877 120.200 -0.021 0.000 2.158 366 E HA 0.105 4.455 4.350 -0.001 0.000 0.191 366 E C 1.606 178.238 176.600 0.053 0.000 0.982 366 E CA 1.113 57.517 56.400 0.006 0.000 0.823 366 E CB -0.008 29.684 29.700 -0.014 0.000 0.766 366 E HN 0.723 nan 8.360 nan 0.000 0.468 367 S N -0.597 115.091 115.700 -0.021 0.000 2.690 367 S HA 0.311 4.780 4.470 -0.001 0.000 0.291 367 S C 0.904 175.537 174.600 0.054 0.000 1.138 367 S CA -1.045 57.185 58.200 0.050 0.000 1.013 367 S CB 1.454 64.578 63.200 -0.126 0.000 1.053 367 S HN 0.047 nan 8.310 nan 0.000 0.539 368 I N 0.133 120.760 120.570 0.094 0.000 4.169 368 I HA 0.313 4.483 4.170 -0.001 0.000 0.230 368 I C 0.748 176.887 176.117 0.037 0.000 1.009 368 I CA 0.500 61.836 61.300 0.060 0.000 1.554 368 I CB -0.656 37.386 38.000 0.070 0.000 1.437 368 I HN 0.526 nan 8.210 nan 0.000 0.458 369 R N 1.366 121.897 120.500 0.051 0.000 2.338 369 R HA 0.402 4.741 4.340 -0.001 0.000 0.317 369 R C -0.859 175.464 176.300 0.038 0.000 0.968 369 R CA -0.302 55.812 56.100 0.022 0.000 0.849 369 R CB 1.169 31.484 30.300 0.026 0.000 1.128 369 R HN 0.219 nan 8.270 nan 0.000 0.448 370 T N 4.279 118.823 114.554 -0.016 0.000 2.771 370 T HA 0.391 4.740 4.350 -0.001 0.000 0.291 370 T C 0.525 175.208 174.700 -0.028 0.000 0.954 370 T CA -0.341 61.753 62.100 -0.010 0.000 1.045 370 T CB 0.668 69.482 68.868 -0.090 0.000 0.917 370 T HN 0.188 nan 8.240 nan 0.000 0.484 371 I N 4.471 125.038 120.570 -0.005 0.000 2.336 371 I HA 0.345 4.514 4.170 -0.001 0.000 0.292 371 I C 0.077 176.176 176.117 -0.030 0.000 0.991 371 I CA -0.783 60.513 61.300 -0.007 0.000 1.227 371 I CB 1.036 39.039 38.000 0.005 0.000 1.366 371 I HN 0.474 nan 8.210 nan 0.000 0.466 372 L N 6.101 127.295 121.223 -0.048 0.000 2.289 372 L HA 0.439 4.779 4.340 -0.001 0.000 0.285 372 L C 0.450 177.222 176.870 -0.164 0.000 1.049 372 L CA -0.497 54.269 54.840 -0.124 0.000 0.804 372 L CB 1.446 43.406 42.059 -0.165 0.000 1.195 372 L HN 0.634 nan 8.230 nan 0.000 0.428 373 T N -0.878 113.577 114.554 -0.166 0.000 2.824 373 T HA 0.599 4.948 4.350 -0.001 0.000 0.280 373 T C -0.202 174.375 174.700 -0.205 0.000 0.995 373 T CA -0.606 61.433 62.100 -0.101 0.000 1.009 373 T CB 1.111 69.968 68.868 -0.018 0.000 0.955 373 T HN 0.084 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.938 119.950 -0.019 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.891 39.000 -0.181 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574