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 2c9z_1_A DATA FIRST_RESID 6 DATA SEQUENCE TNPHVAVLAF PFSTHAAPLL AVVRRLAAAA PHAVFSFFST SQSNASIFHX DATA SEQUENCE XXXTMQCNIK SYDISDGVPE GYVFAGRPQE DIELFTRAAP ESFRQGMVMA DATA SEQUENCE VAETGRPVSC LVADAFIWFA ADMAAEMGVA WLPFWTAGPN SLSTHVYIDE DATA SEQUENCE IREKIGVSGI QGREDELLNF IPGMSKVRFR DLQEGIVFGN LNSLFSRMLH DATA SEQUENCE RMGQVLPKAT AVFINSFEEL DDSLTNDLKS KLKTYLNIGP FNLITXXXXX DATA SEQUENCE XXXXGCLQWL KERKPTSVVY ISFGTVTTPP PAEVVALSEA LEASRVPFIW DATA SEQUENCE SLRDKARVHL PEGFLEKTRG YGMVVPWAPQ AEVLAHEAVG AFVTHCGWNS DATA SEQUENCE LWESVAGGVP LICRPFFGDQ RLNGRMVEDV LEIGVRIEGG VFTKSGLMSC DATA SEQUENCE FDQILSQEKG KKLRENLRAL RETADRAVGP KGSSTENFIT LVDLVSKPKD DATA SEQUENCE V 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.720 174.700 0.034 0.000 1.109 6 T CA 0.000 62.116 62.100 0.027 0.000 1.349 6 T CB 0.000 68.883 68.868 0.024 0.000 0.612 7 N N 1.221 119.944 118.700 0.038 0.000 2.317 7 N HA 0.466 5.190 4.740 -0.027 0.000 0.245 7 N C -2.602 172.910 175.510 0.005 0.000 1.294 7 N CA -1.463 51.618 53.050 0.051 0.000 0.924 7 N CB 0.400 38.939 38.487 0.086 0.000 1.186 7 N HN 0.450 nan 8.380 nan 0.000 0.495 8 P HA -0.009 nan 4.420 nan 0.000 0.271 8 P C -1.361 175.891 177.300 -0.081 0.000 1.216 8 P CA 0.631 63.675 63.100 -0.093 0.000 0.776 8 P CB 0.382 31.964 31.700 -0.197 0.000 0.881 9 H N 1.607 120.572 119.070 -0.174 0.000 2.970 9 H HA 0.394 4.934 4.556 -0.027 0.000 0.315 9 H C -1.302 173.915 175.328 -0.186 0.000 0.992 9 H CA -0.953 54.993 56.048 -0.170 0.000 1.363 9 H CB 0.826 30.546 29.762 -0.070 0.000 1.532 9 H HN 0.044 nan 8.280 nan 0.000 0.514 10 V N 4.561 124.355 119.914 -0.201 0.000 2.364 10 V HA 0.375 4.479 4.120 -0.027 0.000 0.272 10 V C 0.467 176.532 176.094 -0.049 0.000 1.036 10 V CA -0.516 61.639 62.300 -0.242 0.000 0.880 10 V CB 0.756 32.266 31.823 -0.522 0.000 0.991 10 V HN 0.844 nan 8.190 nan 0.000 0.460 11 A N 5.439 128.236 122.820 -0.039 0.000 2.328 11 A HA 0.717 5.020 4.320 -0.027 0.000 0.284 11 A C -0.405 177.294 177.584 0.192 0.000 1.160 11 A CA -0.355 51.774 52.037 0.154 0.000 0.818 11 A CB 0.728 19.760 19.000 0.053 0.000 1.087 11 A HN 0.696 nan 8.150 nan 0.000 0.504 12 V N 4.360 124.442 119.914 0.280 0.000 2.407 12 V HA 0.333 4.436 4.120 -0.027 0.000 0.291 12 V C -0.390 175.699 176.094 -0.007 0.000 1.018 12 V CA -0.225 62.151 62.300 0.128 0.000 0.842 12 V CB 1.093 33.004 31.823 0.146 0.000 0.996 12 V HN 0.728 nan 8.190 nan 0.000 0.426 13 L N 4.753 125.899 121.223 -0.128 0.000 2.277 13 L HA 0.770 5.093 4.340 -0.027 0.000 0.284 13 L C 0.552 177.347 176.870 -0.124 0.000 1.028 13 L CA -0.407 54.212 54.840 -0.368 0.000 0.835 13 L CB 1.320 42.789 42.059 -0.984 0.000 1.215 13 L HN 0.696 nan 8.230 nan 0.000 0.425 14 A N 3.005 125.841 122.820 0.027 0.000 2.322 14 A HA 0.518 4.822 4.320 -0.027 0.000 0.269 14 A C -0.900 176.946 177.584 0.437 0.000 1.094 14 A CA -0.273 51.883 52.037 0.198 0.000 0.807 14 A CB 0.606 19.706 19.000 0.165 0.000 1.047 14 A HN 0.560 nan 8.150 nan 0.000 0.487 15 F N 3.826 123.910 119.950 0.222 0.000 2.371 15 F HA 0.500 5.011 4.527 -0.028 0.000 0.363 15 F C -1.749 174.035 175.800 -0.026 0.000 1.122 15 F CA -2.419 55.671 58.000 0.150 0.000 1.129 15 F CB 1.810 40.836 39.000 0.044 0.000 1.173 15 F HN 0.331 nan 8.300 nan 0.000 0.489 16 P HA 0.106 nan 4.420 nan 0.000 0.249 16 P C -1.062 175.550 177.300 -1.146 0.000 1.544 16 P CA 0.411 63.023 63.100 -0.813 0.000 0.932 16 P CB -0.481 30.610 31.700 -1.014 0.000 1.524 17 F N -0.181 119.458 119.950 -0.517 0.000 2.579 17 F HA 0.414 4.925 4.527 -0.028 0.000 0.324 17 F C 1.712 177.606 175.800 0.156 0.000 1.058 17 F CA -0.110 57.752 58.000 -0.230 0.000 0.944 17 F CB 1.109 39.898 39.000 -0.351 0.000 1.245 17 F HN -0.080 nan 8.300 nan 0.000 0.477 18 S N 0.237 116.180 115.700 0.405 0.000 3.687 18 S HA -0.310 4.144 4.470 -0.027 0.000 0.619 18 S C 0.360 175.182 174.600 0.369 0.000 2.483 18 S CA 1.023 59.469 58.200 0.410 0.000 4.088 18 S CB -2.002 61.493 63.200 0.493 0.000 0.326 18 S HN 0.773 nan 8.310 nan 0.000 0.982 19 T N -0.012 114.757 114.554 0.359 0.000 3.243 19 T HA 0.491 4.824 4.350 -0.027 0.000 0.245 19 T C 0.387 175.211 174.700 0.207 0.000 1.263 19 T CA 0.125 62.386 62.100 0.269 0.000 1.228 19 T CB -0.239 68.777 68.868 0.248 0.000 1.097 19 T HN 0.596 nan 8.240 nan 0.000 0.628 20 H N 0.661 119.850 119.070 0.199 0.000 2.476 20 H HA 0.400 4.940 4.556 -0.027 0.000 0.292 20 H C 2.317 177.806 175.328 0.268 0.000 1.019 20 H CA 0.931 57.087 56.048 0.180 0.000 1.330 20 H CB 0.281 30.192 29.762 0.248 0.000 1.451 20 H HN 0.481 nan 8.280 nan 0.000 0.535 21 A N 0.671 123.727 122.820 0.394 0.000 1.930 21 A HA 0.078 4.382 4.320 -0.027 0.000 0.215 21 A C 2.367 180.167 177.584 0.360 0.000 1.176 21 A CA 1.178 53.469 52.037 0.424 0.000 0.632 21 A CB -0.826 18.388 19.000 0.357 0.000 0.819 21 A HN 0.417 nan 8.150 nan 0.000 0.445 22 A N 0.740 123.701 122.820 0.234 0.000 1.858 22 A HA -0.056 4.248 4.320 -0.027 0.000 0.216 22 A C 0.363 178.059 177.584 0.187 0.000 1.190 22 A CA 1.803 53.920 52.037 0.133 0.000 0.617 22 A CB -1.645 17.431 19.000 0.126 0.000 0.827 22 A HN 0.476 nan 8.150 nan 0.000 0.443 23 P HA -0.135 nan 4.420 nan 0.000 0.218 23 P C 1.602 179.184 177.300 0.469 0.000 1.148 23 P CA 0.941 64.335 63.100 0.490 0.000 0.822 23 P CB -0.154 31.933 31.700 0.645 0.000 0.784 24 L N -0.459 121.087 121.223 0.537 0.000 2.056 24 L HA -0.091 4.233 4.340 -0.027 0.000 0.207 24 L C 2.353 179.424 176.870 0.334 0.000 1.078 24 L CA 1.533 56.644 54.840 0.451 0.000 0.749 24 L CB -1.733 40.709 42.059 0.638 0.000 0.901 24 L HN -0.151 nan 8.230 nan 0.000 0.433 25 L N -0.049 121.307 121.223 0.221 0.000 2.046 25 L HA -0.081 4.242 4.340 -0.027 0.000 0.208 25 L C 2.517 179.273 176.870 -0.189 0.000 1.077 25 L CA 2.039 56.764 54.840 -0.191 0.000 0.747 25 L CB -1.184 40.471 42.059 -0.674 0.000 0.896 25 L HN 0.285 nan 8.230 nan 0.000 0.432 26 A N -0.896 121.835 122.820 -0.149 0.000 1.892 26 A HA -0.192 4.111 4.320 -0.027 0.000 0.218 26 A C 2.200 179.552 177.584 -0.387 0.000 1.188 26 A CA 2.456 54.347 52.037 -0.243 0.000 0.631 26 A CB -1.202 17.690 19.000 -0.180 0.000 0.822 26 A HN 0.362 nan 8.150 nan 0.000 0.447 27 V N -0.735 118.914 119.914 -0.441 0.000 2.358 27 V HA -0.194 3.910 4.120 -0.027 0.000 0.246 27 V C 2.441 178.415 176.094 -0.201 0.000 1.047 27 V CA 1.700 63.746 62.300 -0.425 0.000 1.035 27 V CB -1.213 30.416 31.823 -0.324 0.000 0.658 27 V HN 0.311 nan 8.190 nan 0.000 0.452 28 V N 0.146 119.989 119.914 -0.119 0.000 2.332 28 V HA -0.254 3.850 4.120 -0.027 0.000 0.248 28 V C 2.836 178.736 176.094 -0.323 0.000 1.055 28 V CA 2.025 64.237 62.300 -0.146 0.000 1.038 28 V CB -0.801 31.076 31.823 0.091 0.000 0.651 28 V HN 0.464 nan 8.190 nan 0.000 0.450 29 R N -0.023 120.327 120.500 -0.250 0.000 2.094 29 R HA -0.191 4.133 4.340 -0.027 0.000 0.239 29 R C 2.454 178.625 176.300 -0.214 0.000 1.137 29 R CA 1.857 57.816 56.100 -0.234 0.000 0.943 29 R CB -0.579 29.596 30.300 -0.208 0.000 0.850 29 R HN 0.502 nan 8.270 nan 0.000 0.433 30 R N 0.454 120.834 120.500 -0.199 0.000 2.081 30 R HA -0.069 4.255 4.340 -0.027 0.000 0.235 30 R C 2.508 178.863 176.300 0.092 0.000 1.131 30 R CA 1.187 57.223 56.100 -0.107 0.000 0.960 30 R CB -0.394 29.734 30.300 -0.286 0.000 0.856 30 R HN 0.187 nan 8.270 nan 0.000 0.436 31 L N -0.079 121.158 121.223 0.024 0.000 2.093 31 L HA -0.132 4.191 4.340 -0.027 0.000 0.208 31 L C 2.635 179.346 176.870 -0.265 0.000 1.085 31 L CA 1.169 55.955 54.840 -0.090 0.000 0.755 31 L CB -0.514 41.455 42.059 -0.151 0.000 0.904 31 L HN 0.254 nan 8.230 nan 0.000 0.435 32 A N -0.076 122.389 122.820 -0.592 0.000 1.969 32 A HA -0.115 4.189 4.320 -0.027 0.000 0.218 32 A C 2.500 180.013 177.584 -0.117 0.000 1.169 32 A CA 1.590 53.322 52.037 -0.507 0.000 0.635 32 A CB -0.572 18.088 19.000 -0.566 0.000 0.810 32 A HN 0.394 nan 8.150 nan 0.000 0.445 33 A N -0.398 122.368 122.820 -0.090 0.000 1.929 33 A HA 0.281 4.584 4.320 -0.027 0.000 0.216 33 A C 2.367 179.972 177.584 0.035 0.000 1.176 33 A CA 1.716 53.743 52.037 -0.017 0.000 0.628 33 A CB -0.692 18.291 19.000 -0.028 0.000 0.816 33 A HN 0.970 nan 8.150 nan 0.000 0.444 34 A N -1.086 121.768 122.820 0.057 0.000 2.072 34 A HA 0.539 4.843 4.320 -0.027 0.000 0.216 34 A C 1.344 178.988 177.584 0.100 0.000 1.156 34 A CA 1.111 53.199 52.037 0.086 0.000 0.701 34 A CB -0.271 18.799 19.000 0.117 0.000 0.816 34 A HN 1.138 nan 8.150 nan 0.000 0.458 35 A N 0.226 123.122 122.820 0.126 0.000 2.978 35 A HA 0.588 4.892 4.320 -0.027 0.000 0.341 35 A C -1.734 175.971 177.584 0.202 0.000 1.105 35 A CA -1.059 51.099 52.037 0.201 0.000 0.819 35 A CB 0.503 19.602 19.000 0.165 0.000 1.080 35 A HN 0.170 nan 8.150 nan 0.000 0.476 36 P HA -0.156 nan 4.420 nan 0.000 0.229 36 P C 0.848 178.256 177.300 0.181 0.000 1.160 36 P CA 1.105 64.309 63.100 0.173 0.000 0.777 36 P CB -0.124 31.657 31.700 0.134 0.000 0.814 37 H N -0.580 118.538 119.070 0.080 0.000 2.548 37 H HA 0.361 4.901 4.556 -0.027 0.000 0.268 37 H C 0.425 175.786 175.328 0.055 0.000 0.975 37 H CA -0.064 56.017 56.048 0.055 0.000 1.195 37 H CB -0.601 29.181 29.762 0.034 0.000 1.397 37 H HN -0.059 nan 8.280 nan 0.000 0.572 38 A N 2.364 124.946 122.820 -0.397 0.000 2.310 38 A HA 0.511 4.814 4.320 -0.027 0.000 0.299 38 A C 0.406 177.946 177.584 -0.074 0.000 1.147 38 A CA -0.229 51.611 52.037 -0.328 0.000 0.818 38 A CB 0.913 19.638 19.000 -0.459 0.000 1.096 38 A HN 0.302 nan 8.150 nan 0.000 0.495 39 V N -0.400 119.432 119.914 -0.137 0.000 2.539 39 V HA 0.824 4.928 4.120 -0.027 0.000 0.292 39 V C -0.729 175.320 176.094 -0.075 0.000 1.045 39 V CA -0.687 61.615 62.300 0.004 0.000 0.945 39 V CB 0.697 32.483 31.823 -0.061 0.000 0.993 39 V HN 0.591 nan 8.190 nan 0.000 0.464 40 F N 1.572 121.605 119.950 0.137 0.000 2.507 40 F HA 0.676 5.187 4.527 -0.027 0.000 0.325 40 F C 0.523 176.465 175.800 0.238 0.000 1.116 40 F CA -0.384 57.737 58.000 0.201 0.000 0.930 40 F CB 2.449 41.548 39.000 0.165 0.000 1.146 40 F HN 0.531 nan 8.300 nan 0.000 0.447 41 S N 3.734 119.670 115.700 0.393 0.000 2.640 41 S HA 0.394 4.848 4.470 -0.027 0.000 0.320 41 S C -1.206 173.382 174.600 -0.020 0.000 1.097 41 S CA -0.477 57.857 58.200 0.224 0.000 1.092 41 S CB 0.562 63.885 63.200 0.204 0.000 0.988 41 S HN 0.476 nan 8.310 nan 0.000 0.470 42 F N 4.310 124.203 119.950 -0.095 0.000 2.385 42 F HA 0.600 5.110 4.527 -0.028 0.000 0.360 42 F C -1.283 174.474 175.800 -0.071 0.000 1.122 42 F CA -0.965 57.067 58.000 0.054 0.000 1.090 42 F CB 0.309 39.486 39.000 0.295 0.000 1.150 42 F HN 0.425 nan 8.300 nan 0.000 0.472 43 F N 4.698 124.702 119.950 0.091 0.000 2.388 43 F HA 0.565 5.076 4.527 -0.028 0.000 0.358 43 F C 0.284 176.284 175.800 0.334 0.000 1.122 43 F CA -0.340 57.846 58.000 0.311 0.000 1.056 43 F CB 1.520 40.762 39.000 0.403 0.000 1.155 43 F HN 0.408 nan 8.300 nan 0.000 0.461 44 S N 0.489 116.510 115.700 0.536 0.000 2.752 44 S HA 0.573 5.026 4.470 -0.027 0.000 0.284 44 S C -0.526 174.252 174.600 0.296 0.000 1.189 44 S CA -0.662 57.789 58.200 0.418 0.000 0.835 44 S CB 1.171 64.621 63.200 0.417 0.000 1.192 44 S HN 0.691 nan 8.310 nan 0.000 0.506 45 T N 0.517 115.152 114.554 0.134 0.000 2.860 45 T HA 0.288 4.622 4.350 -0.027 0.000 0.299 45 T C 1.633 176.388 174.700 0.092 0.000 1.045 45 T CA 0.321 62.470 62.100 0.080 0.000 1.071 45 T CB 0.749 69.582 68.868 -0.057 0.000 0.985 45 T HN 0.862 nan 8.240 nan 0.000 0.537 46 S N 1.778 117.525 115.700 0.078 0.000 2.370 46 S HA -0.267 4.187 4.470 -0.027 0.000 0.226 46 S C 1.890 176.518 174.600 0.048 0.000 1.033 46 S CA 1.257 59.498 58.200 0.068 0.000 1.011 46 S CB -0.806 62.425 63.200 0.053 0.000 0.852 46 S HN 0.807 nan 8.310 nan 0.000 0.457 47 Q N 1.592 121.400 119.800 0.013 0.000 2.084 47 Q HA -0.012 4.311 4.340 -0.027 0.000 0.202 47 Q C 2.523 178.517 176.000 -0.010 0.000 0.978 47 Q CA 1.646 57.441 55.803 -0.014 0.000 0.844 47 Q CB -0.800 27.907 28.738 -0.050 0.000 0.898 47 Q HN 0.635 nan 8.270 nan 0.000 0.426 48 S N 0.198 115.891 115.700 -0.012 0.000 2.345 48 S HA -0.151 4.303 4.470 -0.027 0.000 0.220 48 S C 1.716 176.396 174.600 0.132 0.000 1.031 48 S CA 1.191 59.402 58.200 0.018 0.000 0.996 48 S CB -0.243 62.947 63.200 -0.017 0.000 0.882 48 S HN 0.341 nan 8.310 nan 0.000 0.445 49 N N 1.971 120.800 118.700 0.214 0.000 2.069 49 N HA -0.041 4.683 4.740 -0.027 0.000 0.191 49 N C 1.960 177.642 175.510 0.287 0.000 1.031 49 N CA 1.507 54.767 53.050 0.350 0.000 0.852 49 N CB -1.044 37.604 38.487 0.268 0.000 1.018 49 N HN 0.523 nan 8.380 nan 0.000 0.423 50 A N 0.198 123.109 122.820 0.152 0.000 1.948 50 A HA -0.177 4.127 4.320 -0.027 0.000 0.220 50 A C 2.505 180.165 177.584 0.125 0.000 1.177 50 A CA 2.187 54.298 52.037 0.124 0.000 0.636 50 A CB -0.912 18.129 19.000 0.068 0.000 0.815 50 A HN 0.356 nan 8.150 nan 0.000 0.449 51 S N -0.190 115.550 115.700 0.066 0.000 2.345 51 S HA -0.115 4.339 4.470 -0.027 0.000 0.220 51 S C 1.984 176.599 174.600 0.025 0.000 1.031 51 S CA 1.395 59.596 58.200 0.002 0.000 0.996 51 S CB -0.542 62.630 63.200 -0.047 0.000 0.882 51 S HN 0.721 nan 8.310 nan 0.000 0.445 52 I N -2.570 118.013 120.570 0.021 0.000 2.617 52 I HA 0.152 4.306 4.170 -0.027 0.000 0.256 52 I C 1.309 177.277 176.117 -0.249 0.000 1.167 52 I CA 1.234 62.464 61.300 -0.117 0.000 1.469 52 I CB -0.487 37.397 38.000 -0.194 0.000 1.098 52 I HN 0.175 nan 8.210 nan 0.000 0.436 53 F N 1.143 121.075 119.950 -0.030 0.000 2.765 53 F HA 0.205 4.716 4.527 -0.027 0.000 0.302 53 F C 1.627 177.419 175.800 -0.012 0.000 1.111 53 F CA -0.077 57.891 58.000 -0.053 0.000 1.359 53 F CB -0.470 38.483 39.000 -0.079 0.000 1.097 53 F HN 0.164 nan 8.300 nan 0.000 0.577 60 M N 3.247 122.840 119.600 -0.012 0.000 2.219 60 M HA 0.552 5.016 4.480 -0.027 0.000 0.353 60 M C 0.023 176.318 176.300 -0.007 0.000 1.304 60 M CA 0.021 55.320 55.300 -0.001 0.000 1.115 60 M CB 0.643 33.271 32.600 0.048 0.000 1.664 60 M HN 0.179 nan 8.290 nan 0.000 0.459 61 Q N 3.172 122.960 119.800 -0.020 0.000 2.304 61 Q HA -0.025 4.299 4.340 -0.027 0.000 0.315 61 Q C 1.319 177.322 176.000 0.005 0.000 1.075 61 Q CA 0.727 56.519 55.803 -0.019 0.000 0.988 61 Q CB 0.081 28.789 28.738 -0.050 0.000 1.146 61 Q HN 0.954 nan 8.270 nan 0.000 0.383 62 C N 0.981 120.287 119.300 0.010 0.000 2.419 62 C HA -0.085 4.359 4.460 -0.027 0.000 0.283 62 C C 1.265 176.276 174.990 0.036 0.000 1.373 62 C CA 0.439 59.466 59.018 0.015 0.000 1.781 62 C CB -0.811 26.938 27.740 0.014 0.000 1.886 62 C HN 0.899 nan 8.230 nan 0.000 0.520 63 N N 1.156 119.895 118.700 0.064 0.000 2.322 63 N HA 0.190 4.914 4.740 -0.027 0.000 0.194 63 N C 0.039 175.666 175.510 0.194 0.000 1.126 63 N CA 0.011 53.136 53.050 0.124 0.000 0.845 63 N CB -0.454 38.134 38.487 0.168 0.000 0.976 63 N HN 0.596 nan 8.380 nan 0.000 0.475 64 I N 0.259 120.906 120.570 0.128 0.000 2.404 64 I HA 0.292 4.446 4.170 -0.027 0.000 0.293 64 I C -0.090 176.068 176.117 0.068 0.000 0.992 64 I CA -0.704 60.693 61.300 0.161 0.000 1.149 64 I CB 1.719 39.796 38.000 0.128 0.000 1.315 64 I HN -0.105 nan 8.210 nan 0.000 0.446 65 K N 4.860 125.296 120.400 0.060 0.000 2.443 65 K HA 0.498 4.801 4.320 -0.027 0.000 0.252 65 K C -0.623 175.841 176.600 -0.227 0.000 0.933 65 K CA -0.499 55.697 56.287 -0.150 0.000 0.792 65 K CB 1.791 34.178 32.500 -0.189 0.000 1.185 65 K HN 0.746 nan 8.250 nan 0.000 0.425 66 S N 2.247 117.649 115.700 -0.497 0.000 2.632 66 S HA 0.459 4.912 4.470 -0.027 0.000 0.271 66 S C -0.796 173.486 174.600 -0.530 0.000 1.260 66 S CA -0.416 57.542 58.200 -0.404 0.000 1.010 66 S CB 0.508 63.244 63.200 -0.772 0.000 0.965 66 S HN 0.486 nan 8.310 nan 0.000 0.534 67 Y N -0.494 119.735 120.300 -0.118 0.000 2.421 67 Y HA 0.350 4.884 4.550 -0.027 0.000 0.339 67 Y C -0.795 175.197 175.900 0.152 0.000 0.996 67 Y CA -1.002 57.097 58.100 -0.001 0.000 1.046 67 Y CB 1.728 40.188 38.460 -0.000 0.000 1.226 67 Y HN 0.602 nan 8.280 nan 0.000 0.445 68 D N 4.214 124.771 120.400 0.261 0.000 2.295 68 D HA 0.372 4.996 4.640 -0.027 0.000 0.248 68 D C -0.300 176.155 176.300 0.258 0.000 1.154 68 D CA 0.007 54.142 54.000 0.226 0.000 0.857 68 D CB 1.018 41.896 40.800 0.129 0.000 1.117 68 D HN 0.446 nan 8.370 nan 0.000 0.468 69 I N -1.549 119.173 120.570 0.253 0.000 2.982 69 I HA 0.454 4.608 4.170 -0.027 0.000 0.312 69 I C 0.420 176.595 176.117 0.097 0.000 1.041 69 I CA -1.097 60.303 61.300 0.166 0.000 1.053 69 I CB 1.298 39.378 38.000 0.133 0.000 1.248 69 I HN 0.063 nan 8.210 nan 0.000 0.471 70 S N 1.058 116.769 115.700 0.017 0.000 2.560 70 S HA 0.050 4.504 4.470 -0.027 0.000 0.284 70 S C 0.753 175.410 174.600 0.095 0.000 1.327 70 S CA 0.189 58.400 58.200 0.018 0.000 1.055 70 S CB 0.016 63.188 63.200 -0.047 0.000 0.868 70 S HN 0.868 nan 8.310 nan 0.000 0.506 71 D N 2.782 123.268 120.400 0.143 0.000 2.349 71 D HA 0.116 4.740 4.640 -0.027 0.000 0.224 71 D C 1.286 177.716 176.300 0.216 0.000 1.029 71 D CA 0.764 54.927 54.000 0.273 0.000 0.879 71 D CB -0.825 40.075 40.800 0.166 0.000 0.906 71 D HN 0.902 nan 8.370 nan 0.000 0.528 72 G N -0.415 108.409 108.800 0.040 0.000 2.155 72 G HA2 -0.266 3.677 3.960 -0.027 0.000 0.257 72 G HA3 -0.266 3.677 3.960 -0.027 0.000 0.257 72 G C 0.137 174.971 174.900 -0.111 0.000 0.983 72 G CA 0.351 45.414 45.100 -0.061 0.000 0.676 72 G HN 0.412 nan 8.290 nan 0.000 0.528 73 V N 2.173 122.041 119.914 -0.077 0.000 2.368 73 V HA 0.383 4.486 4.120 -0.027 0.000 0.266 73 V C -0.977 175.056 176.094 -0.102 0.000 1.045 73 V CA -1.378 60.816 62.300 -0.177 0.000 0.899 73 V CB 1.030 32.832 31.823 -0.034 0.000 1.006 73 V HN 0.191 nan 8.190 nan 0.000 0.470 74 P HA 0.124 nan 4.420 nan 0.000 0.269 74 P C 0.987 178.319 177.300 0.052 0.000 1.217 74 P CA -0.189 62.903 63.100 -0.014 0.000 0.783 74 P CB 0.915 32.629 31.700 0.024 0.000 0.898 75 E N 0.943 121.171 120.200 0.047 0.000 2.065 75 E HA -0.161 4.172 4.350 -0.027 0.000 0.201 75 E C 1.405 178.053 176.600 0.079 0.000 1.016 75 E CA 1.775 58.208 56.400 0.056 0.000 0.818 75 E CB -0.505 29.217 29.700 0.037 0.000 0.749 75 E HN 0.653 nan 8.360 nan 0.000 0.453 76 G N -0.835 108.012 108.800 0.078 0.000 4.125 76 G HA2 0.053 3.996 3.960 -0.027 0.000 0.301 76 G HA3 0.053 3.996 3.960 -0.027 0.000 0.301 76 G C -0.899 174.051 174.900 0.084 0.000 1.273 76 G CA -0.488 44.655 45.100 0.071 0.000 1.095 76 G HN 0.118 nan 8.290 nan 0.000 0.582 77 Y N 1.153 121.443 120.300 -0.018 0.000 2.377 77 Y HA 0.426 4.960 4.550 -0.028 0.000 0.330 77 Y C -0.209 175.673 175.900 -0.029 0.000 1.108 77 Y CA -0.217 57.839 58.100 -0.073 0.000 1.308 77 Y CB 1.265 39.622 38.460 -0.171 0.000 1.216 77 Y HN -0.038 nan 8.280 nan 0.000 0.518 78 V N 8.073 127.686 119.914 -0.501 0.000 2.357 78 V HA 0.186 4.290 4.120 -0.027 0.000 0.284 78 V C -0.456 175.316 176.094 -0.537 0.000 1.018 78 V CA -0.955 61.173 62.300 -0.287 0.000 0.841 78 V CB 0.420 32.129 31.823 -0.191 0.000 0.991 78 V HN 0.576 nan 8.190 nan 0.000 0.437 79 F N 2.817 122.666 119.950 -0.168 0.000 2.529 79 F HA 0.288 4.799 4.527 -0.027 0.000 0.365 79 F C 1.469 177.230 175.800 -0.065 0.000 1.102 79 F CA 0.572 58.570 58.000 -0.003 0.000 1.271 79 F CB 1.143 40.227 39.000 0.140 0.000 1.120 79 F HN 0.587 nan 8.300 nan 0.000 0.579 80 A N 2.892 125.776 122.820 0.106 0.000 2.067 80 A HA 0.304 4.607 4.320 -0.027 0.000 0.217 80 A C 1.844 179.494 177.584 0.110 0.000 1.156 80 A CA 0.881 52.956 52.037 0.063 0.000 0.683 80 A CB -1.008 18.016 19.000 0.040 0.000 0.808 80 A HN 1.466 nan 8.150 nan 0.000 0.455 81 G N -1.058 107.859 108.800 0.195 0.000 2.132 81 G HA2 -0.239 3.705 3.960 -0.027 0.000 0.234 81 G HA3 -0.239 3.705 3.960 -0.027 0.000 0.234 81 G C 0.281 175.235 174.900 0.090 0.000 0.989 81 G CA 0.239 45.418 45.100 0.132 0.000 0.676 81 G HN 0.627 nan 8.290 nan 0.000 0.522 82 R N 0.442 121.006 120.500 0.107 0.000 2.707 82 R HA 0.420 4.744 4.340 -0.027 0.000 0.270 82 R C -2.139 174.184 176.300 0.040 0.000 1.083 82 R CA -1.072 55.065 56.100 0.062 0.000 1.182 82 R CB 0.197 30.536 30.300 0.066 0.000 1.084 82 R HN 0.137 nan 8.270 nan 0.000 0.528 83 P HA 0.097 nan 4.420 nan 0.000 0.279 83 P C -0.937 176.320 177.300 -0.071 0.000 1.239 83 P CA -0.124 62.940 63.100 -0.060 0.000 0.789 83 P CB 0.948 32.589 31.700 -0.099 0.000 0.933 84 Q N -0.876 118.850 119.800 -0.124 0.000 2.374 84 Q HA -0.301 4.022 4.340 -0.027 0.000 0.218 84 Q C 1.162 177.122 176.000 -0.067 0.000 0.691 84 Q CA 1.217 56.917 55.803 -0.172 0.000 1.340 84 Q CB -1.736 26.877 28.738 -0.209 0.000 1.498 84 Q HN 0.633 nan 8.270 nan 0.000 0.739 85 E N 1.253 121.472 120.200 0.031 0.000 2.070 85 E HA -0.263 4.071 4.350 -0.027 0.000 0.197 85 E C 1.453 178.146 176.600 0.155 0.000 1.004 85 E CA 1.910 58.390 56.400 0.134 0.000 0.805 85 E CB 0.112 29.988 29.700 0.293 0.000 0.744 85 E HN 0.581 nan 8.360 nan 0.000 0.451 86 D N 0.523 121.041 120.400 0.196 0.000 2.123 86 D HA -0.216 4.407 4.640 -0.027 0.000 0.196 86 D C 2.018 178.331 176.300 0.022 0.000 0.992 86 D CA 1.174 55.306 54.000 0.221 0.000 0.833 86 D CB -0.737 40.220 40.800 0.261 0.000 0.954 86 D HN 0.359 nan 8.370 nan 0.000 0.455 87 I N 0.680 121.034 120.570 -0.359 0.000 2.179 87 I HA -0.241 3.913 4.170 -0.027 0.000 0.242 87 I C 2.504 178.661 176.117 0.065 0.000 1.088 87 I CA 1.422 62.459 61.300 -0.438 0.000 1.357 87 I CB -0.307 37.413 38.000 -0.467 0.000 1.051 87 I HN 0.010 nan 8.210 nan 0.000 0.409 88 E N 0.769 121.000 120.200 0.052 0.000 2.058 88 E HA -0.226 4.108 4.350 -0.027 0.000 0.194 88 E C 2.331 178.979 176.600 0.079 0.000 0.997 88 E CA 1.254 57.712 56.400 0.098 0.000 0.801 88 E CB -0.162 29.577 29.700 0.065 0.000 0.746 88 E HN 0.441 nan 8.360 nan 0.000 0.450 89 L N 0.102 121.346 121.223 0.036 0.000 2.017 89 L HA -0.192 4.132 4.340 -0.027 0.000 0.208 89 L C 2.453 179.356 176.870 0.055 0.000 1.073 89 L CA 1.113 55.931 54.840 -0.037 0.000 0.745 89 L CB -0.434 41.527 42.059 -0.163 0.000 0.894 89 L HN 0.140 nan 8.230 nan 0.000 0.432 90 F N 0.742 120.737 119.950 0.075 0.000 2.102 90 F HA -0.255 4.256 4.527 -0.027 0.000 0.298 90 F C 2.495 178.374 175.800 0.132 0.000 1.105 90 F CA 2.199 60.279 58.000 0.132 0.000 1.239 90 F CB -0.532 38.670 39.000 0.336 0.000 0.991 90 F HN -0.062 nan 8.300 nan 0.000 0.474 91 T N 0.853 115.541 114.554 0.224 0.000 2.708 91 T HA -0.183 4.150 4.350 -0.027 0.000 0.266 91 T C 2.034 176.726 174.700 -0.015 0.000 1.037 91 T CA 1.727 63.951 62.100 0.207 0.000 1.146 91 T CB -0.313 68.802 68.868 0.412 0.000 0.865 91 T HN 0.268 nan 8.240 nan 0.000 0.435 92 R N 0.835 121.314 120.500 -0.036 0.000 2.120 92 R HA 0.074 4.398 4.340 -0.027 0.000 0.234 92 R C 2.647 178.820 176.300 -0.211 0.000 1.123 92 R CA 1.221 57.259 56.100 -0.104 0.000 0.975 92 R CB -0.295 29.967 30.300 -0.063 0.000 0.866 92 R HN 0.355 nan 8.270 nan 0.000 0.446 93 A N 0.790 123.460 122.820 -0.250 0.000 2.021 93 A HA 0.138 4.442 4.320 -0.027 0.000 0.216 93 A C 2.270 179.609 177.584 -0.409 0.000 1.163 93 A CA 0.896 52.758 52.037 -0.292 0.000 0.676 93 A CB -0.222 18.625 19.000 -0.254 0.000 0.818 93 A HN 0.324 nan 8.150 nan 0.000 0.453 94 A N 0.980 123.476 122.820 -0.539 0.000 1.917 94 A HA -0.092 4.212 4.320 -0.027 0.000 0.219 94 A C 0.200 177.595 177.584 -0.315 0.000 1.182 94 A CA 2.007 53.684 52.037 -0.601 0.000 0.633 94 A CB -1.698 17.035 19.000 -0.446 0.000 0.819 94 A HN 0.430 nan 8.150 nan 0.000 0.448 95 P HA -0.199 nan 4.420 nan 0.000 0.216 95 P C 1.470 178.626 177.300 -0.242 0.000 1.157 95 P CA 1.820 64.571 63.100 -0.581 0.000 0.880 95 P CB 0.051 31.253 31.700 -0.830 0.000 0.791 96 E N -0.732 119.308 120.200 -0.266 0.000 2.072 96 E HA -0.096 4.238 4.350 -0.027 0.000 0.190 96 E C 2.030 178.529 176.600 -0.168 0.000 0.982 96 E CA 1.481 57.769 56.400 -0.187 0.000 0.803 96 E CB -0.925 28.668 29.700 -0.178 0.000 0.755 96 E HN 0.013 nan 8.360 nan 0.000 0.453 97 S N -0.017 115.536 115.700 -0.244 0.000 2.359 97 S HA -0.142 4.312 4.470 -0.027 0.000 0.224 97 S C 1.697 176.174 174.600 -0.206 0.000 1.035 97 S CA 1.338 59.381 58.200 -0.262 0.000 1.018 97 S CB -0.522 62.418 63.200 -0.434 0.000 0.876 97 S HN 0.258 nan 8.310 nan 0.000 0.448 98 F N 1.661 121.539 119.950 -0.120 0.000 2.134 98 F HA 0.012 4.522 4.527 -0.028 0.000 0.299 98 F C 2.518 178.129 175.800 -0.315 0.000 1.097 98 F CA 0.840 58.718 58.000 -0.204 0.000 1.264 98 F CB -0.704 38.236 39.000 -0.099 0.000 1.001 98 F HN 0.090 nan 8.300 nan 0.000 0.479 99 R N 0.530 121.014 120.500 -0.026 0.000 2.094 99 R HA -0.230 4.093 4.340 -0.027 0.000 0.239 99 R C 2.107 178.338 176.300 -0.115 0.000 1.137 99 R CA 2.131 58.174 56.100 -0.095 0.000 0.943 99 R CB -0.418 29.833 30.300 -0.081 0.000 0.850 99 R HN 0.366 nan 8.270 nan 0.000 0.433 100 Q N -1.003 118.743 119.800 -0.089 0.000 2.119 100 Q HA -0.078 4.245 4.340 -0.027 0.000 0.201 100 Q C 2.099 178.074 176.000 -0.041 0.000 0.972 100 Q CA 1.292 57.061 55.803 -0.057 0.000 0.847 100 Q CB -0.150 28.564 28.738 -0.040 0.000 0.903 100 Q HN 0.574 nan 8.270 nan 0.000 0.433 101 G N 0.940 109.702 108.800 -0.064 0.000 2.421 101 G HA2 -0.254 3.690 3.960 -0.027 0.000 0.216 101 G HA3 -0.254 3.690 3.960 -0.027 0.000 0.216 101 G C 1.410 176.246 174.900 -0.107 0.000 1.171 101 G CA 0.740 45.849 45.100 0.016 0.000 0.775 101 G HN 0.179 nan 8.290 nan 0.000 0.543 102 M N -0.032 119.300 119.600 -0.446 0.000 2.175 102 M HA -0.046 4.418 4.480 -0.027 0.000 0.264 102 M C 2.712 178.957 176.300 -0.091 0.000 1.063 102 M CA 0.734 55.848 55.300 -0.310 0.000 1.119 102 M CB -0.342 32.028 32.600 -0.383 0.000 1.377 102 M HN 0.106 nan 8.290 nan 0.000 0.415 103 V N 0.825 120.691 119.914 -0.079 0.000 2.282 103 V HA -0.355 3.749 4.120 -0.027 0.000 0.249 103 V C 2.417 178.515 176.094 0.007 0.000 1.057 103 V CA 2.366 64.650 62.300 -0.026 0.000 1.032 103 V CB -0.626 31.183 31.823 -0.023 0.000 0.645 103 V HN 0.580 nan 8.190 nan 0.000 0.447 104 M N -0.051 119.556 119.600 0.012 0.000 2.117 104 M HA -0.146 4.318 4.480 -0.027 0.000 0.262 104 M C 2.049 178.356 176.300 0.012 0.000 1.065 104 M CA 2.281 57.608 55.300 0.046 0.000 1.114 104 M CB -0.280 32.384 32.600 0.108 0.000 1.361 104 M HN 0.303 nan 8.290 nan 0.000 0.408 105 A N -0.473 122.275 122.820 -0.120 0.000 1.929 105 A HA -0.057 4.246 4.320 -0.027 0.000 0.216 105 A C 2.037 179.711 177.584 0.150 0.000 1.176 105 A CA 1.585 53.540 52.037 -0.136 0.000 0.628 105 A CB -1.013 17.896 19.000 -0.153 0.000 0.816 105 A HN 0.411 nan 8.150 nan 0.000 0.444 106 V N -0.030 119.996 119.914 0.186 0.000 2.343 106 V HA -0.256 3.848 4.120 -0.027 0.000 0.247 106 V C 3.056 179.203 176.094 0.087 0.000 1.051 106 V CA 1.952 64.358 62.300 0.177 0.000 1.036 106 V CB -1.175 30.716 31.823 0.113 0.000 0.654 106 V HN 0.603 nan 8.190 nan 0.000 0.451 107 A N -0.605 122.255 122.820 0.067 0.000 1.933 107 A HA -0.234 4.069 4.320 -0.027 0.000 0.218 107 A C 2.186 179.804 177.584 0.057 0.000 1.175 107 A CA 1.876 53.945 52.037 0.054 0.000 0.628 107 A CB -0.402 18.628 19.000 0.051 0.000 0.814 107 A HN 0.638 nan 8.150 nan 0.000 0.444 108 E N -0.841 119.406 120.200 0.079 0.000 2.072 108 E HA -0.113 4.221 4.350 -0.027 0.000 0.190 108 E C 2.211 178.835 176.600 0.040 0.000 0.982 108 E CA 1.570 58.021 56.400 0.085 0.000 0.803 108 E CB -0.193 29.606 29.700 0.166 0.000 0.755 108 E HN 0.836 nan 8.360 nan 0.000 0.453 109 T N -2.930 111.623 114.554 -0.000 0.000 3.035 109 T HA 0.137 4.470 4.350 -0.027 0.000 0.259 109 T C 1.670 176.342 174.700 -0.048 0.000 1.078 109 T CA 0.569 62.622 62.100 -0.077 0.000 1.132 109 T CB 0.254 68.946 68.868 -0.293 0.000 0.900 109 T HN 0.273 nan 8.240 nan 0.000 0.480 110 G N 1.773 110.567 108.800 -0.010 0.000 2.153 110 G HA2 -0.261 3.683 3.960 -0.027 0.000 0.252 110 G HA3 -0.261 3.683 3.960 -0.027 0.000 0.252 110 G C 0.037 174.944 174.900 0.011 0.000 0.994 110 G CA 0.025 45.129 45.100 0.006 0.000 0.698 110 G HN 0.691 nan 8.290 nan 0.000 0.521 111 R N 0.302 120.811 120.500 0.015 0.000 2.480 111 R HA 0.434 4.758 4.340 -0.027 0.000 0.306 111 R C -2.747 173.669 176.300 0.194 0.000 0.958 111 R CA -2.013 54.126 56.100 0.063 0.000 0.861 111 R CB 2.017 32.318 30.300 0.002 0.000 1.171 111 R HN 0.044 nan 8.270 nan 0.000 0.445 112 P HA -0.031 nan 4.420 nan 0.000 0.269 112 P C -0.216 177.137 177.300 0.088 0.000 1.209 112 P CA -0.310 62.847 63.100 0.095 0.000 0.776 112 P CB 0.542 32.265 31.700 0.040 0.000 0.876 113 V N 2.547 122.432 119.914 -0.048 0.000 2.557 113 V HA -0.029 4.074 4.120 -0.027 0.000 0.301 113 V C 1.543 177.582 176.094 -0.091 0.000 1.026 113 V CA 1.455 63.627 62.300 -0.212 0.000 1.137 113 V CB 0.107 31.783 31.823 -0.246 0.000 0.917 113 V HN 0.790 nan 8.190 nan 0.000 0.484 114 S N 2.538 118.189 115.700 -0.080 0.000 2.540 114 S HA 0.194 4.648 4.470 -0.027 0.000 0.222 114 S C 0.195 174.772 174.600 -0.039 0.000 1.008 114 S CA -0.010 58.167 58.200 -0.039 0.000 0.939 114 S CB 0.418 63.605 63.200 -0.023 0.000 0.865 114 S HN 0.735 nan 8.310 nan 0.000 0.499 115 C N 0.850 120.116 119.300 -0.058 0.000 3.090 115 C HA 0.718 5.162 4.460 -0.027 0.000 0.347 115 C C -2.019 172.970 174.990 -0.001 0.000 1.147 115 C CA -0.735 58.272 59.018 -0.018 0.000 1.305 115 C CB 1.057 28.776 27.740 -0.035 0.000 1.692 115 C HN 0.554 nan 8.230 nan 0.000 0.506 116 L N 6.363 127.627 121.223 0.069 0.000 2.324 116 L HA 0.698 5.022 4.340 -0.027 0.000 0.274 116 L C -0.564 176.422 176.870 0.194 0.000 1.012 116 L CA -0.015 54.884 54.840 0.099 0.000 0.859 116 L CB 1.288 43.399 42.059 0.087 0.000 1.224 116 L HN 0.577 nan 8.230 nan 0.000 0.429 117 V N 4.301 124.322 119.914 0.178 0.000 2.509 117 V HA 0.916 5.020 4.120 -0.027 0.000 0.284 117 V C 0.290 176.507 176.094 0.204 0.000 1.047 117 V CA -0.061 62.390 62.300 0.252 0.000 0.952 117 V CB 1.095 33.100 31.823 0.304 0.000 0.988 117 V HN 0.926 nan 8.190 nan 0.000 0.469 118 A N 3.050 126.011 122.820 0.234 0.000 2.589 118 A HA 0.499 4.803 4.320 -0.027 0.000 0.296 118 A C -0.793 176.914 177.584 0.205 0.000 1.062 118 A CA -0.659 51.474 52.037 0.159 0.000 0.686 118 A CB 1.288 20.351 19.000 0.104 0.000 1.282 118 A HN 0.731 nan 8.150 nan 0.000 0.404 119 D N 1.580 122.098 120.400 0.197 0.000 2.525 119 D HA 0.204 4.828 4.640 -0.027 0.000 0.235 119 D C 1.544 177.955 176.300 0.185 0.000 1.137 119 D CA 0.860 54.965 54.000 0.175 0.000 0.868 119 D CB 1.267 42.198 40.800 0.218 0.000 1.180 119 D HN 0.662 nan 8.370 nan 0.000 0.465 120 A N 4.476 127.390 122.820 0.158 0.000 2.084 120 A HA -0.220 4.083 4.320 -0.027 0.000 0.221 120 A C 1.808 179.656 177.584 0.440 0.000 1.161 120 A CA 0.951 53.186 52.037 0.330 0.000 0.653 120 A CB -0.460 18.811 19.000 0.451 0.000 0.802 120 A HN 0.615 nan 8.150 nan 0.000 0.457 121 F N 0.389 120.349 119.950 0.016 0.000 2.171 121 F HA -0.038 4.472 4.527 -0.028 0.000 0.300 121 F C 1.183 177.015 175.800 0.054 0.000 1.090 121 F CA -0.106 57.842 58.000 -0.086 0.000 1.293 121 F CB -0.342 38.323 39.000 -0.558 0.000 1.013 121 F HN 0.088 nan 8.300 nan 0.000 0.486 122 I N 2.227 122.919 120.570 0.204 0.000 2.532 122 I HA -0.166 3.988 4.170 -0.027 0.000 0.302 122 I C 1.501 177.369 176.117 -0.415 0.000 1.176 122 I CA -0.343 60.825 61.300 -0.221 0.000 1.975 122 I CB -1.672 36.163 38.000 -0.275 0.000 1.536 122 I HN 0.447 nan 8.210 nan 0.000 0.919 123 W N 4.741 125.905 121.300 -0.226 0.000 2.402 123 W HA -0.182 4.461 4.660 -0.028 0.000 0.286 123 W C 1.615 177.950 176.519 -0.307 0.000 1.221 123 W CA 0.422 57.686 57.345 -0.135 0.000 1.257 123 W CB -1.301 28.139 29.460 -0.033 0.000 1.120 123 W HN 0.448 nan 8.180 nan 0.000 0.551 124 F N 1.315 120.406 119.950 -1.431 0.000 2.641 124 F HA 0.366 4.876 4.527 -0.027 0.000 0.298 124 F C 2.228 177.593 175.800 -0.724 0.000 1.146 124 F CA 0.779 57.971 58.000 -1.346 0.000 1.464 124 F CB -1.378 36.855 39.000 -1.279 0.000 1.101 124 F HN -0.101 nan 8.300 nan 0.000 0.585 125 A N 1.473 123.742 122.820 -0.919 0.000 1.940 125 A HA -0.070 4.234 4.320 -0.027 0.000 0.219 125 A C 2.538 179.580 177.584 -0.904 0.000 1.176 125 A CA 1.829 53.450 52.037 -0.693 0.000 0.631 125 A CB -1.365 17.345 19.000 -0.483 0.000 0.814 125 A HN 0.557 nan 8.150 nan 0.000 0.446 126 A N 0.152 122.115 122.820 -1.428 0.000 1.908 126 A HA -0.234 4.070 4.320 -0.027 0.000 0.218 126 A C 1.799 179.063 177.584 -0.533 0.000 1.181 126 A CA 1.878 53.103 52.037 -1.354 0.000 0.627 126 A CB -0.552 17.621 19.000 -1.379 0.000 0.818 126 A HN 0.570 nan 8.150 nan 0.000 0.445 127 D N -0.450 119.709 120.400 -0.401 0.000 2.123 127 D HA -0.094 4.529 4.640 -0.027 0.000 0.200 127 D C 2.100 178.297 176.300 -0.172 0.000 0.976 127 D CA 1.394 55.268 54.000 -0.210 0.000 0.831 127 D CB -0.346 40.353 40.800 -0.169 0.000 0.974 127 D HN 0.508 nan 8.370 nan 0.000 0.469 128 M N 1.080 120.567 119.600 -0.188 0.000 2.108 128 M HA -0.142 4.321 4.480 -0.027 0.000 0.261 128 M C 2.487 178.715 176.300 -0.120 0.000 1.066 128 M CA 1.438 56.660 55.300 -0.130 0.000 1.107 128 M CB -0.310 32.227 32.600 -0.106 0.000 1.356 128 M HN -0.042 nan 8.290 nan 0.000 0.406 129 A N 0.486 123.217 122.820 -0.148 0.000 1.902 129 A HA -0.025 4.278 4.320 -0.027 0.000 0.217 129 A C 2.422 179.986 177.584 -0.034 0.000 1.181 129 A CA 1.884 53.885 52.037 -0.060 0.000 0.623 129 A CB -0.956 18.052 19.000 0.014 0.000 0.818 129 A HN 0.494 nan 8.150 nan 0.000 0.443 130 A N -0.386 122.401 122.820 -0.055 0.000 1.883 130 A HA -0.195 4.109 4.320 -0.027 0.000 0.217 130 A C 1.982 179.548 177.584 -0.030 0.000 1.186 130 A CA 2.221 54.241 52.037 -0.028 0.000 0.624 130 A CB -0.518 18.461 19.000 -0.036 0.000 0.822 130 A HN 0.494 nan 8.150 nan 0.000 0.444 131 E N -0.380 119.791 120.200 -0.048 0.000 2.150 131 E HA -0.079 4.255 4.350 -0.027 0.000 0.193 131 E C 1.935 178.513 176.600 -0.037 0.000 0.985 131 E CA 1.378 57.752 56.400 -0.043 0.000 0.814 131 E CB -0.289 29.377 29.700 -0.055 0.000 0.752 131 E HN 0.661 nan 8.360 nan 0.000 0.466 132 M N -1.742 117.834 119.600 -0.040 0.000 2.447 132 M HA 0.143 4.607 4.480 -0.027 0.000 0.264 132 M C 1.184 177.473 176.300 -0.020 0.000 1.095 132 M CA 0.875 56.154 55.300 -0.035 0.000 1.125 132 M CB 0.375 32.946 32.600 -0.047 0.000 1.389 132 M HN 0.264 nan 8.290 nan 0.000 0.459 133 G N 1.774 110.568 108.800 -0.011 0.000 2.160 133 G HA2 -0.172 3.771 3.960 -0.027 0.000 0.244 133 G HA3 -0.172 3.771 3.960 -0.027 0.000 0.244 133 G C -0.057 174.850 174.900 0.011 0.000 1.022 133 G CA 0.170 45.272 45.100 0.002 0.000 0.741 133 G HN 0.511 nan 8.290 nan 0.000 0.508 134 V N -3.285 116.639 119.914 0.017 0.000 3.046 134 V HA 0.984 5.088 4.120 -0.027 0.000 0.316 134 V C 0.694 176.830 176.094 0.070 0.000 1.104 134 V CA -0.646 61.672 62.300 0.029 0.000 1.006 134 V CB 1.596 33.425 31.823 0.010 0.000 1.058 134 V HN 1.815 nan 8.190 nan 0.000 0.440 135 A N 1.862 124.730 122.820 0.080 0.000 2.466 135 A HA 0.478 4.782 4.320 -0.027 0.000 0.238 135 A C -0.737 176.976 177.584 0.216 0.000 1.074 135 A CA 0.008 52.121 52.037 0.126 0.000 0.774 135 A CB 0.031 19.081 19.000 0.084 0.000 1.015 135 A HN 1.532 nan 8.150 nan 0.000 0.498 136 W N 2.926 124.247 121.300 0.036 0.000 2.471 136 W HA 0.588 5.232 4.660 -0.027 0.000 0.318 136 W C -1.656 174.920 176.519 0.096 0.000 1.034 136 W CA -1.034 56.339 57.345 0.046 0.000 1.224 136 W CB 0.890 30.368 29.460 0.029 0.000 1.335 136 W HN 0.421 nan 8.180 nan 0.000 0.452 137 L N 10.112 131.303 121.223 -0.053 0.000 2.445 137 L HA 0.341 4.664 4.340 -0.027 0.000 0.252 137 L C -1.975 174.864 176.870 -0.051 0.000 1.105 137 L CA -1.866 52.952 54.840 -0.036 0.000 0.943 137 L CB 0.911 43.090 42.059 0.200 0.000 1.277 137 L HN 0.195 nan 8.230 nan 0.000 0.465 138 P HA 0.070 nan 4.420 nan 0.000 0.279 138 P C -0.932 176.174 177.300 -0.324 0.000 1.239 138 P CA -0.254 62.680 63.100 -0.277 0.000 0.789 138 P CB 1.149 32.588 31.700 -0.435 0.000 0.933 139 F N 4.077 123.704 119.950 -0.538 0.000 2.385 139 F HA 0.317 4.828 4.527 -0.027 0.000 0.360 139 F C -0.493 175.138 175.800 -0.282 0.000 1.122 139 F CA -1.883 55.592 58.000 -0.875 0.000 1.090 139 F CB 0.358 38.942 39.000 -0.693 0.000 1.150 139 F HN 0.373 nan 8.300 nan 0.000 0.472 140 W N 8.237 129.206 121.300 -0.552 0.000 2.437 140 W HA 0.134 4.776 4.660 -0.029 0.000 0.312 140 W C 0.422 176.344 176.519 -0.996 0.000 1.242 140 W CA 0.117 57.126 57.345 -0.561 0.000 1.340 140 W CB 1.401 30.691 29.460 -0.283 0.000 1.327 140 W HN 0.750 nan 8.180 nan 0.000 0.476 141 T N 2.170 115.740 114.554 -1.641 0.000 3.148 141 T HA 0.252 4.585 4.350 -0.027 0.000 0.253 141 T C 0.705 174.804 174.700 -1.002 0.000 1.134 141 T CA 0.648 61.891 62.100 -1.428 0.000 1.051 141 T CB 0.291 68.458 68.868 -1.168 0.000 0.959 141 T HN 0.336 nan 8.240 nan 0.000 0.525 142 A N 0.826 122.834 122.820 -1.352 0.000 3.540 142 A HA 0.897 5.201 4.320 -0.027 0.000 0.180 142 A C 0.723 177.579 177.584 -1.213 0.000 1.231 142 A CA -0.447 50.986 52.037 -1.008 0.000 0.873 142 A CB 0.051 18.669 19.000 -0.636 0.000 1.548 142 A HN 0.469 nan 8.150 nan 0.000 0.570 143 G N -1.248 106.821 108.800 -1.218 0.000 2.504 143 G HA2 0.484 4.428 3.960 -0.027 0.000 0.288 143 G HA3 0.484 4.428 3.960 -0.027 0.000 0.288 143 G C -1.651 173.031 174.900 -0.365 0.000 1.182 143 G CA -0.826 43.378 45.100 -1.495 0.000 0.894 143 G HN 0.375 nan 8.290 nan 0.000 0.521 144 P HA -0.112 nan 4.420 nan 0.000 0.223 144 P C 1.231 178.446 177.300 -0.141 0.000 1.151 144 P CA 0.883 63.915 63.100 -0.114 0.000 0.787 144 P CB 0.151 31.863 31.700 0.020 0.000 0.788 145 N N 1.519 120.162 118.700 -0.095 0.000 2.043 145 N HA -0.166 4.557 4.740 -0.027 0.000 0.193 145 N C 1.700 177.161 175.510 -0.082 0.000 1.037 145 N CA 2.417 55.429 53.050 -0.064 0.000 0.851 145 N CB -1.767 36.719 38.487 -0.002 0.000 1.027 145 N HN 0.232 nan 8.380 nan 0.000 0.422 146 S N 0.472 116.161 115.700 -0.019 0.000 2.383 146 S HA -0.002 4.451 4.470 -0.027 0.000 0.227 146 S C 1.949 176.464 174.600 -0.142 0.000 1.026 146 S CA 0.587 58.824 58.200 0.062 0.000 0.981 146 S CB -0.801 62.617 63.200 0.364 0.000 0.818 146 S HN 0.241 nan 8.310 nan 0.000 0.472 147 L N 2.163 123.082 121.223 -0.506 0.000 2.127 147 L HA -0.020 4.303 4.340 -0.027 0.000 0.211 147 L C 2.559 179.114 176.870 -0.525 0.000 1.089 147 L CA 1.977 56.189 54.840 -1.047 0.000 0.757 147 L CB -1.133 40.258 42.059 -1.113 0.000 0.899 147 L HN 0.472 nan 8.230 nan 0.000 0.434 148 S N -1.855 113.660 115.700 -0.309 0.000 2.406 148 S HA -0.136 4.317 4.470 -0.027 0.000 0.224 148 S C 2.050 176.637 174.600 -0.020 0.000 1.030 148 S CA 1.296 59.413 58.200 -0.139 0.000 0.958 148 S CB -0.518 62.634 63.200 -0.080 0.000 0.811 148 S HN 0.752 nan 8.310 nan 0.000 0.489 149 T N -0.592 113.883 114.554 -0.132 0.000 2.867 149 T HA -0.081 4.253 4.350 -0.027 0.000 0.268 149 T C 1.728 176.303 174.700 -0.208 0.000 1.057 149 T CA 1.170 63.174 62.100 -0.160 0.000 1.136 149 T CB -0.765 67.954 68.868 -0.250 0.000 0.874 149 T HN 0.495 nan 8.240 nan 0.000 0.466 150 H N 0.691 119.675 119.070 -0.144 0.000 2.326 150 H HA 0.096 4.635 4.556 -0.027 0.000 0.301 150 H C 2.603 177.834 175.328 -0.161 0.000 1.081 150 H CA 1.447 57.399 56.048 -0.160 0.000 1.334 150 H CB -0.585 29.038 29.762 -0.232 0.000 1.385 150 H HN 0.274 nan 8.280 nan 0.000 0.504 151 V N 0.432 120.276 119.914 -0.117 0.000 2.490 151 V HA -0.246 3.858 4.120 -0.027 0.000 0.250 151 V C 1.340 177.272 176.094 -0.270 0.000 1.061 151 V CA 1.510 63.671 62.300 -0.231 0.000 1.064 151 V CB -0.650 30.961 31.823 -0.354 0.000 0.670 151 V HN 0.390 nan 8.190 nan 0.000 0.461 152 Y N -1.451 118.791 120.300 -0.097 0.000 2.532 152 Y HA 0.202 4.735 4.550 -0.027 0.000 0.283 152 Y C 1.712 177.587 175.900 -0.042 0.000 1.181 152 Y CA -0.180 57.885 58.100 -0.058 0.000 1.256 152 Y CB 0.101 38.528 38.460 -0.056 0.000 1.112 152 Y HN 0.188 nan 8.280 nan 0.000 0.521 153 I N 0.550 121.157 120.570 0.061 0.000 2.113 153 I HA -0.374 3.780 4.170 -0.027 0.000 0.242 153 I C 1.847 177.978 176.117 0.024 0.000 1.064 153 I CA 2.035 63.351 61.300 0.027 0.000 1.320 153 I CB -0.145 37.898 38.000 0.072 0.000 1.028 153 I HN 0.152 nan 8.210 nan 0.000 0.406 154 D N 0.176 120.612 120.400 0.060 0.000 2.117 154 D HA -0.177 4.446 4.640 -0.027 0.000 0.197 154 D C 2.138 178.456 176.300 0.030 0.000 0.987 154 D CA 1.467 55.495 54.000 0.046 0.000 0.829 154 D CB -0.231 40.605 40.800 0.060 0.000 0.961 154 D HN 0.484 nan 8.370 nan 0.000 0.460 155 E N 0.590 120.840 120.200 0.083 0.000 2.077 155 E HA -0.083 4.251 4.350 -0.027 0.000 0.193 155 E C 2.326 178.962 176.600 0.060 0.000 0.989 155 E CA 0.426 56.884 56.400 0.096 0.000 0.800 155 E CB -0.210 29.637 29.700 0.244 0.000 0.746 155 E HN 0.331 nan 8.360 nan 0.000 0.452 156 I N 0.598 121.241 120.570 0.122 0.000 2.179 156 I HA -0.303 3.851 4.170 -0.027 0.000 0.242 156 I C 2.374 178.463 176.117 -0.047 0.000 1.088 156 I CA 1.278 62.640 61.300 0.102 0.000 1.357 156 I CB -0.277 37.755 38.000 0.053 0.000 1.051 156 I HN 0.032 nan 8.210 nan 0.000 0.409 157 R N 0.557 121.012 120.500 -0.074 0.000 2.105 157 R HA -0.191 4.132 4.340 -0.027 0.000 0.239 157 R C 2.211 178.452 176.300 -0.099 0.000 1.135 157 R CA 1.493 57.529 56.100 -0.107 0.000 0.967 157 R CB -0.264 29.961 30.300 -0.125 0.000 0.861 157 R HN 0.458 nan 8.270 nan 0.000 0.442 158 E N 0.317 120.465 120.200 -0.088 0.000 2.051 158 E HA -0.195 4.139 4.350 -0.027 0.000 0.192 158 E C 1.912 178.429 176.600 -0.139 0.000 0.991 158 E CA 1.282 57.625 56.400 -0.095 0.000 0.799 158 E CB 0.132 29.785 29.700 -0.078 0.000 0.748 158 E HN 0.073 nan 8.360 nan 0.000 0.449 159 K N 0.395 120.663 120.400 -0.219 0.000 2.025 159 K HA -0.064 4.239 4.320 -0.027 0.000 0.207 159 K C 1.905 178.387 176.600 -0.196 0.000 1.049 159 K CA 1.084 57.175 56.287 -0.327 0.000 0.933 159 K CB -0.016 32.006 32.500 -0.796 0.000 0.714 159 K HN 0.125 nan 8.250 nan 0.000 0.438 160 I N -1.065 119.400 120.570 -0.175 0.000 2.585 160 I HA 0.105 4.258 4.170 -0.027 0.000 0.254 160 I C 0.731 176.803 176.117 -0.075 0.000 1.129 160 I CA 0.349 61.561 61.300 -0.147 0.000 1.455 160 I CB -0.011 37.772 38.000 -0.363 0.000 1.111 160 I HN 0.303 nan 8.210 nan 0.000 0.433 161 G N 0.769 109.518 108.800 -0.084 0.000 2.663 161 G HA2 -0.136 3.808 3.960 -0.027 0.000 0.686 161 G HA3 -0.136 3.808 3.960 -0.027 0.000 0.686 161 G C -0.103 174.765 174.900 -0.052 0.000 1.246 161 G CA -0.353 44.715 45.100 -0.053 0.000 0.795 161 G HN 0.271 nan 8.290 nan 0.000 0.627 162 V N -1.916 117.972 119.914 -0.042 0.000 3.271 162 V HA 0.604 4.708 4.120 -0.027 0.000 0.327 162 V C 1.514 177.604 176.094 -0.007 0.000 1.389 162 V CA 1.309 63.587 62.300 -0.037 0.000 1.156 162 V CB 0.294 32.081 31.823 -0.061 0.000 1.103 162 V HN 1.919 nan 8.190 nan 0.000 0.453 163 S N -0.321 115.383 115.700 0.006 0.000 2.575 163 S HA 0.662 5.115 4.470 -0.027 0.000 0.237 163 S C 0.768 175.390 174.600 0.036 0.000 0.975 163 S CA 0.334 58.545 58.200 0.017 0.000 0.960 163 S CB -0.045 63.161 63.200 0.010 0.000 0.822 163 S HN 1.941 nan 8.310 nan 0.000 0.472 164 G N 1.493 110.327 108.800 0.056 0.000 2.484 164 G HA2 0.035 3.978 3.960 -0.027 0.000 0.685 164 G HA3 0.035 3.978 3.960 -0.027 0.000 0.685 164 G C -0.212 174.746 174.900 0.096 0.000 1.294 164 G CA -0.449 44.698 45.100 0.078 0.000 0.879 164 G HN 0.961 nan 8.290 nan 0.000 0.646 165 I N -2.292 118.347 120.570 0.114 0.000 4.009 165 I HA 0.407 4.561 4.170 -0.027 0.000 0.331 165 I C 0.524 176.702 176.117 0.102 0.000 1.462 165 I CA -0.545 60.853 61.300 0.164 0.000 1.117 165 I CB 0.414 38.575 38.000 0.268 0.000 1.091 165 I HN 0.347 nan 8.210 nan 0.000 0.410 166 Q N 2.600 122.427 119.800 0.046 0.000 2.308 166 Q HA 0.305 4.628 4.340 -0.027 0.000 0.313 166 Q C 1.409 177.425 176.000 0.025 0.000 1.075 166 Q CA 1.570 57.383 55.803 0.017 0.000 0.995 166 Q CB -0.009 28.733 28.738 0.007 0.000 1.107 166 Q HN 0.664 nan 8.270 nan 0.000 0.380 167 G N 2.462 111.267 108.800 0.007 0.000 2.179 167 G HA2 -0.359 3.584 3.960 -0.027 0.000 0.260 167 G HA3 -0.359 3.584 3.960 -0.027 0.000 0.260 167 G C 0.576 175.474 174.900 -0.005 0.000 0.977 167 G CA 0.384 45.483 45.100 -0.001 0.000 0.641 167 G HN 0.582 nan 8.290 nan 0.000 0.533 168 R N -0.548 119.965 120.500 0.021 0.000 2.549 168 R HA 0.276 4.600 4.340 -0.027 0.000 0.344 168 R C 1.472 177.748 176.300 -0.040 0.000 0.979 168 R CA 0.283 56.376 56.100 -0.012 0.000 1.140 168 R CB 0.275 30.652 30.300 0.128 0.000 1.377 168 R HN 0.336 nan 8.270 nan 0.000 0.541 169 E N 1.307 121.512 120.200 0.008 0.000 2.130 169 E HA -0.172 4.162 4.350 -0.027 0.000 0.196 169 E C 0.707 177.297 176.600 -0.017 0.000 0.998 169 E CA 1.258 57.677 56.400 0.032 0.000 0.806 169 E CB 0.069 29.758 29.700 -0.018 0.000 0.738 169 E HN 0.209 nan 8.360 nan 0.000 0.459 170 D N 0.497 120.841 120.400 -0.093 0.000 2.342 170 D HA 0.038 4.662 4.640 -0.027 0.000 0.221 170 D C -0.223 175.951 176.300 -0.210 0.000 1.101 170 D CA 0.082 54.016 54.000 -0.109 0.000 0.837 170 D CB 0.115 40.868 40.800 -0.079 0.000 0.938 170 D HN 0.277 nan 8.370 nan 0.000 0.508 171 E N 0.619 120.563 120.200 -0.427 0.000 2.404 171 E HA 0.231 4.564 4.350 -0.027 0.000 0.261 171 E C 0.064 176.331 176.600 -0.555 0.000 1.074 171 E CA -0.023 55.974 56.400 -0.672 0.000 0.917 171 E CB 1.427 30.344 29.700 -1.305 0.000 0.965 171 E HN 0.071 nan 8.360 nan 0.000 0.433 172 L N 2.541 123.579 121.223 -0.309 0.000 2.322 172 L HA 0.170 4.494 4.340 -0.027 0.000 0.279 172 L C 0.532 177.443 176.870 0.068 0.000 1.036 172 L CA -0.585 54.205 54.840 -0.083 0.000 0.807 172 L CB 1.017 43.038 42.059 -0.065 0.000 1.226 172 L HN 0.409 nan 8.230 nan 0.000 0.433 173 L N 4.106 125.345 121.223 0.027 0.000 2.939 173 L HA 0.039 4.362 4.340 -0.027 0.000 0.239 173 L C 1.058 177.639 176.870 -0.482 0.000 1.325 173 L CA 0.193 54.879 54.840 -0.257 0.000 1.170 173 L CB -0.765 41.139 42.059 -0.258 0.000 1.538 173 L HN 0.764 nan 8.230 nan 0.000 0.452 174 N N -0.754 117.822 118.700 -0.206 0.000 2.521 174 N HA -0.198 4.525 4.740 -0.027 0.000 0.188 174 N C 1.262 176.710 175.510 -0.104 0.000 1.146 174 N CA 0.327 53.293 53.050 -0.140 0.000 0.893 174 N CB -0.635 37.829 38.487 -0.039 0.000 0.975 174 N HN 0.441 nan 8.380 nan 0.000 0.451 175 F N -0.693 119.229 119.950 -0.047 0.000 2.748 175 F HA 0.399 4.910 4.527 -0.026 0.000 0.299 175 F C 0.150 175.846 175.800 -0.174 0.000 1.154 175 F CA -0.650 57.301 58.000 -0.081 0.000 1.446 175 F CB -0.052 38.914 39.000 -0.057 0.000 1.112 175 F HN -0.176 nan 8.300 nan 0.000 0.584 176 I N 2.851 123.088 120.570 -0.556 0.000 2.354 176 I HA 0.345 4.499 4.170 -0.027 0.000 0.292 176 I C -2.466 173.456 176.117 -0.324 0.000 0.989 176 I CA -2.779 58.191 61.300 -0.550 0.000 1.188 176 I CB 0.878 38.434 38.000 -0.740 0.000 1.342 176 I HN -0.197 nan 8.210 nan 0.000 0.457 177 P HA 0.139 nan 4.420 nan 0.000 0.265 177 P C 0.934 178.173 177.300 -0.102 0.000 1.193 177 P CA 0.634 63.667 63.100 -0.111 0.000 0.765 177 P CB 0.595 32.266 31.700 -0.048 0.000 0.823 178 G N 2.741 111.499 108.800 -0.071 0.000 2.184 178 G HA2 -0.275 3.668 3.960 -0.027 0.000 0.264 178 G HA3 -0.275 3.668 3.960 -0.027 0.000 0.264 178 G C 0.558 175.415 174.900 -0.073 0.000 0.975 178 G CA 0.087 45.154 45.100 -0.054 0.000 0.642 178 G HN 0.492 nan 8.290 nan 0.000 0.536 179 M N 1.425 120.953 119.600 -0.119 0.000 2.596 179 M HA 0.194 4.658 4.480 -0.027 0.000 0.364 179 M C 2.109 178.328 176.300 -0.134 0.000 1.158 179 M CA 0.905 56.122 55.300 -0.138 0.000 0.940 179 M CB 0.258 32.730 32.600 -0.214 0.000 1.388 179 M HN 0.465 nan 8.290 nan 0.000 0.522 180 S N 0.599 116.239 115.700 -0.099 0.000 2.419 180 S HA -0.122 4.331 4.470 -0.027 0.000 0.235 180 S C 1.582 176.146 174.600 -0.060 0.000 1.019 180 S CA 1.103 59.255 58.200 -0.080 0.000 0.982 180 S CB -0.239 62.930 63.200 -0.051 0.000 0.789 180 S HN 0.514 nan 8.310 nan 0.000 0.490 181 K N 0.983 121.355 120.400 -0.047 0.000 2.367 181 K HA 0.285 4.588 4.320 -0.027 0.000 0.194 181 K C 0.454 177.039 176.600 -0.025 0.000 1.027 181 K CA 0.157 56.426 56.287 -0.030 0.000 1.075 181 K CB 0.722 33.212 32.500 -0.016 0.000 0.845 181 K HN 0.428 nan 8.250 nan 0.000 0.529 182 V N 1.487 121.380 119.914 -0.034 0.000 2.530 182 V HA 0.226 4.330 4.120 -0.027 0.000 0.282 182 V C -0.363 175.744 176.094 0.022 0.000 1.048 182 V CA -0.720 61.574 62.300 -0.010 0.000 0.997 182 V CB 0.683 32.492 31.823 -0.023 0.000 0.987 182 V HN 0.125 nan 8.190 nan 0.000 0.477 183 R N 4.288 124.821 120.500 0.055 0.000 2.532 183 R HA 0.410 4.734 4.340 -0.027 0.000 0.272 183 R C 0.647 177.103 176.300 0.260 0.000 1.032 183 R CA -0.663 55.494 56.100 0.094 0.000 1.089 183 R CB 0.576 30.896 30.300 0.034 0.000 1.098 183 R HN 0.725 nan 8.270 nan 0.000 0.526 184 F N 2.023 122.001 119.950 0.047 0.000 2.115 184 F HA -0.257 4.253 4.527 -0.027 0.000 0.300 184 F C 2.465 178.385 175.800 0.201 0.000 1.092 184 F CA 1.897 59.964 58.000 0.112 0.000 1.245 184 F CB -0.675 38.392 39.000 0.112 0.000 0.995 184 F HN 0.574 nan 8.300 nan 0.000 0.481 185 R N 0.067 120.757 120.500 0.316 0.000 2.193 185 R HA -0.132 4.192 4.340 -0.027 0.000 0.229 185 R C 1.247 177.698 176.300 0.251 0.000 1.110 185 R CA 1.767 57.980 56.100 0.189 0.000 0.988 185 R CB -0.745 29.581 30.300 0.042 0.000 0.871 185 R HN 0.127 nan 8.270 nan 0.000 0.458 186 D N 1.077 121.603 120.400 0.210 0.000 2.317 186 D HA 0.043 4.667 4.640 -0.027 0.000 0.211 186 D C 0.635 177.037 176.300 0.170 0.000 0.966 186 D CA 0.449 54.541 54.000 0.155 0.000 0.876 186 D CB -0.028 40.825 40.800 0.090 0.000 0.927 186 D HN 0.212 nan 8.370 nan 0.000 0.519 187 L N 2.331 123.669 121.223 0.192 0.000 2.506 187 L HA -0.023 4.301 4.340 -0.027 0.000 0.281 187 L C 1.170 178.031 176.870 -0.016 0.000 1.228 187 L CA -0.314 54.534 54.840 0.014 0.000 0.850 187 L CB 0.293 42.274 42.059 -0.130 0.000 1.110 187 L HN 0.058 nan 8.230 nan 0.000 0.496 188 Q N 1.627 121.375 119.800 -0.088 0.000 2.421 188 Q HA 0.113 4.437 4.340 -0.027 0.000 0.255 188 Q C -0.565 175.320 176.000 -0.192 0.000 1.013 188 Q CA -0.558 55.239 55.803 -0.010 0.000 0.895 188 Q CB 0.366 29.151 28.738 0.079 0.000 1.271 188 Q HN 0.411 nan 8.270 nan 0.000 0.460 189 E N 0.565 120.770 120.200 0.008 0.000 2.502 189 E HA 0.266 4.600 4.350 -0.027 0.000 0.261 189 E C 0.844 177.409 176.600 -0.058 0.000 0.974 189 E CA 1.688 58.073 56.400 -0.025 0.000 0.936 189 E CB -0.094 29.727 29.700 0.202 0.000 0.926 189 E HN 0.912 nan 8.360 nan 0.000 0.459 190 G N 2.233 110.947 108.800 -0.144 0.000 2.179 190 G HA2 -0.224 3.720 3.960 -0.027 0.000 0.220 190 G HA3 -0.224 3.720 3.960 -0.027 0.000 0.220 190 G C 0.676 175.463 174.900 -0.189 0.000 0.990 190 G CA 0.133 45.165 45.100 -0.113 0.000 0.646 190 G HN 0.377 nan 8.290 nan 0.000 0.517 191 I N 0.572 120.964 120.570 -0.297 0.000 2.490 191 I HA 0.139 4.292 4.170 -0.027 0.000 0.234 191 I C 2.651 178.592 176.117 -0.292 0.000 1.066 191 I CA 2.303 63.422 61.300 -0.300 0.000 1.405 191 I CB -1.181 36.612 38.000 -0.345 0.000 1.191 191 I HN 0.569 nan 8.210 nan 0.000 0.433 192 V N -2.691 116.997 119.914 -0.378 0.000 3.502 192 V HA 0.325 4.429 4.120 -0.027 0.000 0.288 192 V C 0.055 176.111 176.094 -0.063 0.000 1.461 192 V CA -0.283 61.892 62.300 -0.208 0.000 1.029 192 V CB -0.115 31.616 31.823 -0.154 0.000 0.843 192 V HN 0.261 nan 8.190 nan 0.000 0.438 193 F N -1.412 118.522 119.950 -0.026 0.000 2.715 193 F HA 1.004 5.514 4.527 -0.027 0.000 0.318 193 F C 0.224 176.037 175.800 0.022 0.000 1.141 193 F CA -0.917 57.083 58.000 0.000 0.000 0.950 193 F CB 0.729 39.738 39.000 0.014 0.000 1.374 193 F HN 0.611 nan 8.300 nan 0.000 0.477 194 G N 1.274 110.286 108.800 0.354 0.000 2.681 194 G HA2 -0.139 3.804 3.960 -0.027 0.000 0.220 194 G HA3 -0.139 3.804 3.960 -0.027 0.000 0.220 194 G C -1.289 173.678 174.900 0.112 0.000 1.353 194 G CA -0.400 44.829 45.100 0.214 0.000 0.872 194 G HN 1.213 nan 8.290 nan 0.000 0.557 195 N N 0.610 119.363 118.700 0.089 0.000 2.448 195 N HA 0.295 5.019 4.740 -0.027 0.000 0.250 195 N C 1.516 177.050 175.510 0.039 0.000 1.136 195 N CA -0.518 52.568 53.050 0.060 0.000 0.953 195 N CB 0.481 39.004 38.487 0.060 0.000 1.251 195 N HN 0.440 nan 8.380 nan 0.000 0.502 196 L N 2.953 124.183 121.223 0.012 0.000 2.456 196 L HA 0.027 4.351 4.340 -0.027 0.000 0.224 196 L C 1.381 178.240 176.870 -0.018 0.000 1.148 196 L CA 0.928 55.753 54.840 -0.026 0.000 0.825 196 L CB -0.816 41.210 42.059 -0.054 0.000 0.937 196 L HN 0.531 nan 8.230 nan 0.000 0.450 197 N N -1.610 117.094 118.700 0.008 0.000 2.236 197 N HA 0.021 4.744 4.740 -0.027 0.000 0.196 197 N C 0.511 176.041 175.510 0.034 0.000 1.114 197 N CA 0.101 53.160 53.050 0.014 0.000 0.859 197 N CB 0.392 38.888 38.487 0.014 0.000 0.982 197 N HN 0.240 nan 8.380 nan 0.000 0.493 198 S N -0.190 115.540 115.700 0.051 0.000 2.579 198 S HA -0.013 4.440 4.470 -0.027 0.000 0.275 198 S C 1.405 176.061 174.600 0.093 0.000 1.345 198 S CA -0.571 57.677 58.200 0.080 0.000 1.031 198 S CB 0.883 64.150 63.200 0.111 0.000 0.892 198 S HN 0.183 nan 8.310 nan 0.000 0.529 199 L N 1.662 122.954 121.223 0.115 0.000 2.043 199 L HA -0.008 4.316 4.340 -0.027 0.000 0.212 199 L C 1.988 178.962 176.870 0.174 0.000 1.075 199 L CA 1.901 56.822 54.840 0.136 0.000 0.752 199 L CB -1.226 40.923 42.059 0.149 0.000 0.891 199 L HN 0.833 nan 8.230 nan 0.000 0.432 200 F N -0.218 119.752 119.950 0.034 0.000 2.134 200 F HA -0.186 4.324 4.527 -0.028 0.000 0.299 200 F C 2.523 178.305 175.800 -0.029 0.000 1.097 200 F CA 1.723 59.726 58.000 0.006 0.000 1.264 200 F CB -0.562 38.445 39.000 0.011 0.000 1.001 200 F HN 0.129 nan 8.300 nan 0.000 0.479 201 S N 0.283 115.992 115.700 0.014 0.000 2.368 201 S HA -0.176 4.278 4.470 -0.027 0.000 0.225 201 S C 1.989 176.526 174.600 -0.104 0.000 1.030 201 S CA 1.352 59.501 58.200 -0.084 0.000 0.999 201 S CB -0.329 62.861 63.200 -0.017 0.000 0.844 201 S HN 0.380 nan 8.310 nan 0.000 0.459 202 R N 0.686 121.157 120.500 -0.048 0.000 2.092 202 R HA 0.057 4.380 4.340 -0.027 0.000 0.231 202 R C 2.487 178.693 176.300 -0.157 0.000 1.119 202 R CA 1.216 57.288 56.100 -0.047 0.000 0.970 202 R CB -0.356 29.939 30.300 -0.009 0.000 0.864 202 R HN 0.411 nan 8.270 nan 0.000 0.440 203 M N 0.503 120.020 119.600 -0.138 0.000 2.080 203 M HA -0.191 4.273 4.480 -0.027 0.000 0.260 203 M C 1.529 177.623 176.300 -0.343 0.000 1.068 203 M CA 1.673 56.880 55.300 -0.154 0.000 1.109 203 M CB 0.030 32.646 32.600 0.026 0.000 1.342 203 M HN 0.094 nan 8.290 nan 0.000 0.405 204 L N -0.264 120.697 121.223 -0.437 0.000 2.093 204 L HA -0.208 4.115 4.340 -0.027 0.000 0.208 204 L C 2.543 179.287 176.870 -0.210 0.000 1.085 204 L CA 1.899 56.464 54.840 -0.460 0.000 0.755 204 L CB -1.689 40.041 42.059 -0.550 0.000 0.904 204 L HN 0.502 nan 8.230 nan 0.000 0.435 205 H N -0.982 117.928 119.070 -0.267 0.000 2.321 205 H HA -0.163 4.376 4.556 -0.027 0.000 0.300 205 H C 2.393 177.549 175.328 -0.286 0.000 1.087 205 H CA 1.150 57.069 56.048 -0.215 0.000 1.319 205 H CB 0.397 30.043 29.762 -0.193 0.000 1.379 205 H HN 0.036 nan 8.280 nan 0.000 0.501 206 R N 1.005 121.178 120.500 -0.545 0.000 2.073 206 R HA -0.147 4.177 4.340 -0.027 0.000 0.234 206 R C 2.596 178.578 176.300 -0.530 0.000 1.134 206 R CA 1.549 57.158 56.100 -0.817 0.000 0.952 206 R CB -0.908 28.465 30.300 -1.544 0.000 0.850 206 R HN 0.503 nan 8.270 nan 0.000 0.433 207 M N -0.455 118.929 119.600 -0.359 0.000 2.088 207 M HA -0.184 4.279 4.480 -0.027 0.000 0.256 207 M C 1.995 178.280 176.300 -0.025 0.000 1.071 207 M CA 2.569 57.859 55.300 -0.015 0.000 1.097 207 M CB -0.798 31.805 32.600 0.005 0.000 1.315 207 M HN 0.208 nan 8.290 nan 0.000 0.406 208 G N -0.216 108.526 108.800 -0.096 0.000 2.513 208 G HA2 -0.291 3.652 3.960 -0.027 0.000 0.219 208 G HA3 -0.291 3.652 3.960 -0.027 0.000 0.219 208 G C 1.289 176.136 174.900 -0.087 0.000 1.160 208 G CA 1.172 46.232 45.100 -0.066 0.000 0.767 208 G HN 0.704 nan 8.290 nan 0.000 0.571 209 Q N -0.539 119.176 119.800 -0.142 0.000 2.230 209 Q HA 0.037 4.360 4.340 -0.027 0.000 0.202 209 Q C 2.632 178.597 176.000 -0.058 0.000 0.963 209 Q CA 0.985 56.704 55.803 -0.140 0.000 0.866 209 Q CB 0.066 28.654 28.738 -0.250 0.000 0.931 209 Q HN 0.456 nan 8.270 nan 0.000 0.452 210 V N 0.396 120.316 119.914 0.010 0.000 3.307 210 V HA -0.078 4.026 4.120 -0.027 0.000 0.253 210 V C 1.930 178.216 176.094 0.319 0.000 1.149 210 V CA 0.498 62.890 62.300 0.153 0.000 1.112 210 V CB -0.126 31.805 31.823 0.181 0.000 0.777 210 V HN 0.286 nan 8.190 nan 0.000 0.464 211 L N 0.501 121.865 121.223 0.235 0.000 2.081 211 L HA -0.147 4.177 4.340 -0.027 0.000 0.212 211 L C -0.171 176.711 176.870 0.020 0.000 1.080 211 L CA 1.855 56.770 54.840 0.125 0.000 0.754 211 L CB -1.589 40.458 42.059 -0.021 0.000 0.893 211 L HN 0.367 nan 8.230 nan 0.000 0.433 212 P HA -0.171 nan 4.420 nan 0.000 0.223 212 P C 1.031 178.355 177.300 0.039 0.000 1.144 212 P CA 1.293 64.379 63.100 -0.022 0.000 0.783 212 P CB 0.016 31.685 31.700 -0.052 0.000 0.771 213 K N -0.971 119.509 120.400 0.134 0.000 2.400 213 K HA 0.201 4.505 4.320 -0.027 0.000 0.194 213 K C 0.927 177.672 176.600 0.241 0.000 1.033 213 K CA -0.172 56.227 56.287 0.186 0.000 1.021 213 K CB -0.043 32.593 32.500 0.227 0.000 0.808 213 K HN 0.070 nan 8.250 nan 0.000 0.505 214 A N 0.906 123.815 122.820 0.148 0.000 2.483 214 A HA 0.026 4.329 4.320 -0.027 0.000 0.238 214 A C 1.129 178.709 177.584 -0.006 0.000 1.070 214 A CA 0.009 52.009 52.037 -0.063 0.000 0.770 214 A CB 0.261 18.849 19.000 -0.686 0.000 1.008 214 A HN 0.171 nan 8.150 nan 0.000 0.497 215 T N 1.001 115.572 114.554 0.028 0.000 2.684 215 T HA 0.153 4.486 4.350 -0.027 0.000 0.267 215 T C 0.813 175.517 174.700 0.007 0.000 1.036 215 T CA 2.026 64.148 62.100 0.036 0.000 1.148 215 T CB -0.226 68.677 68.868 0.059 0.000 0.863 215 T HN 1.455 nan 8.240 nan 0.000 0.436 216 A N 0.060 122.862 122.820 -0.029 0.000 2.540 216 A HA 0.611 4.915 4.320 -0.027 0.000 0.297 216 A C -1.295 176.295 177.584 0.009 0.000 1.056 216 A CA -0.718 51.334 52.037 0.024 0.000 0.700 216 A CB 1.501 20.545 19.000 0.073 0.000 1.280 216 A HN 0.071 nan 8.150 nan 0.000 0.398 217 V N 2.790 122.743 119.914 0.066 0.000 2.394 217 V HA 0.651 4.755 4.120 -0.027 0.000 0.282 217 V C -0.341 175.924 176.094 0.284 0.000 1.031 217 V CA -0.215 62.135 62.300 0.083 0.000 0.881 217 V CB 0.470 32.319 31.823 0.043 0.000 0.982 217 V HN 0.854 nan 8.190 nan 0.000 0.451 218 F N 3.983 124.045 119.950 0.187 0.000 2.575 218 F HA 0.920 5.431 4.527 -0.027 0.000 0.330 218 F C -0.711 175.336 175.800 0.411 0.000 1.056 218 F CA -1.302 56.832 58.000 0.224 0.000 0.964 218 F CB 1.739 40.852 39.000 0.188 0.000 1.258 218 F HN 0.413 nan 8.300 nan 0.000 0.484 219 I N 1.643 122.501 120.570 0.480 0.000 2.775 219 I HA 0.293 4.446 4.170 -0.027 0.000 0.295 219 I C -1.391 174.929 176.117 0.339 0.000 1.287 219 I CA -0.791 60.739 61.300 0.384 0.000 1.029 219 I CB 2.122 40.279 38.000 0.262 0.000 1.282 219 I HN 0.814 nan 8.210 nan 0.000 0.426 220 N N 4.810 123.641 118.700 0.218 0.000 3.050 220 N HA 0.278 5.001 4.740 -0.027 0.000 0.289 220 N C -1.183 174.332 175.510 0.008 0.000 1.209 220 N CA 0.487 53.393 53.050 -0.240 0.000 1.154 220 N CB 0.087 38.207 38.487 -0.612 0.000 1.444 220 N HN 0.612 nan 8.380 nan 0.000 0.529 221 S N 1.433 117.151 115.700 0.030 0.000 2.661 221 S HA 0.656 5.110 4.470 -0.027 0.000 0.268 221 S C -1.757 172.897 174.600 0.091 0.000 1.162 221 S CA -0.843 57.380 58.200 0.038 0.000 0.817 221 S CB 0.105 63.403 63.200 0.163 0.000 1.141 221 S HN 0.262 nan 8.310 nan 0.000 0.477 222 F N 0.609 120.492 119.950 -0.111 0.000 2.532 222 F HA 0.676 5.185 4.527 -0.029 0.000 0.321 222 F C 0.990 176.792 175.800 0.003 0.000 1.089 222 F CA -0.891 57.074 58.000 -0.060 0.000 0.926 222 F CB 1.009 39.962 39.000 -0.079 0.000 1.168 222 F HN 0.659 nan 8.300 nan 0.000 0.459 223 E N 1.088 121.307 120.200 0.033 0.000 2.097 223 E HA -0.227 4.107 4.350 -0.027 0.000 0.196 223 E C 1.025 177.596 176.600 -0.048 0.000 1.000 223 E CA 2.295 58.691 56.400 -0.006 0.000 0.804 223 E CB -0.095 29.635 29.700 0.050 0.000 0.740 223 E HN 0.790 nan 8.360 nan 0.000 0.454 224 E N 0.457 120.679 120.200 0.036 0.000 2.511 224 E HA -0.089 4.245 4.350 -0.027 0.000 0.196 224 E C 1.562 178.119 176.600 -0.072 0.000 1.066 224 E CA -0.041 56.412 56.400 0.090 0.000 0.871 224 E CB 0.007 29.878 29.700 0.285 0.000 0.863 224 E HN 0.094 nan 8.360 nan 0.000 0.520 225 L N 0.795 121.641 121.223 -0.628 0.000 2.043 225 L HA -0.107 4.216 4.340 -0.027 0.000 0.212 225 L C 0.118 176.912 176.870 -0.127 0.000 1.075 225 L CA 1.766 56.281 54.840 -0.543 0.000 0.752 225 L CB 0.313 41.944 42.059 -0.713 0.000 0.891 225 L HN -0.002 nan 8.230 nan 0.000 0.432 226 D N -1.764 118.580 120.400 -0.092 0.000 2.312 226 D HA 0.047 4.670 4.640 -0.027 0.000 0.229 226 D C -0.070 176.233 176.300 0.005 0.000 1.337 226 D CA -0.203 53.790 54.000 -0.012 0.000 0.964 226 D CB 0.774 41.577 40.800 0.005 0.000 1.456 226 D HN -0.034 nan 8.370 nan 0.000 0.547 227 D N 0.686 121.099 120.400 0.021 0.000 2.123 227 D HA -0.120 4.503 4.640 -0.027 0.000 0.196 227 D C 1.711 178.033 176.300 0.036 0.000 0.992 227 D CA 1.178 55.199 54.000 0.035 0.000 0.833 227 D CB 0.385 41.209 40.800 0.039 0.000 0.954 227 D HN 0.256 nan 8.370 nan 0.000 0.455 228 S N 0.117 115.832 115.700 0.025 0.000 2.383 228 S HA -0.095 4.358 4.470 -0.027 0.000 0.227 228 S C 1.809 176.418 174.600 0.015 0.000 1.026 228 S CA 0.245 58.456 58.200 0.018 0.000 0.981 228 S CB -0.116 63.088 63.200 0.007 0.000 0.818 228 S HN 0.156 nan 8.310 nan 0.000 0.472 229 L N 1.807 123.036 121.223 0.011 0.000 2.072 229 L HA -0.030 4.294 4.340 -0.027 0.000 0.205 229 L C 2.272 179.156 176.870 0.023 0.000 1.079 229 L CA 1.786 56.626 54.840 0.001 0.000 0.752 229 L CB -1.376 40.681 42.059 -0.004 0.000 0.906 229 L HN 0.183 nan 8.230 nan 0.000 0.436 230 T N 0.215 114.816 114.554 0.080 0.000 2.684 230 T HA -0.168 4.166 4.350 -0.027 0.000 0.267 230 T C 1.698 176.481 174.700 0.138 0.000 1.036 230 T CA 1.767 63.976 62.100 0.181 0.000 1.148 230 T CB -0.321 68.635 68.868 0.146 0.000 0.863 230 T HN 0.363 nan 8.240 nan 0.000 0.436 231 N N 0.979 119.726 118.700 0.079 0.000 2.142 231 N HA -0.081 4.643 4.740 -0.027 0.000 0.186 231 N C 1.691 177.220 175.510 0.032 0.000 1.023 231 N CA 1.112 54.197 53.050 0.060 0.000 0.852 231 N CB -0.630 37.885 38.487 0.045 0.000 0.998 231 N HN 0.407 nan 8.380 nan 0.000 0.424 232 D N 0.541 120.950 120.400 0.016 0.000 2.097 232 D HA -0.044 4.580 4.640 -0.027 0.000 0.195 232 D C 2.001 178.271 176.300 -0.049 0.000 0.989 232 D CA 0.740 54.747 54.000 0.011 0.000 0.827 232 D CB -0.106 40.716 40.800 0.037 0.000 0.966 232 D HN 0.142 nan 8.370 nan 0.000 0.456 233 L N 0.011 121.149 121.223 -0.142 0.000 2.093 233 L HA -0.091 4.233 4.340 -0.027 0.000 0.208 233 L C 2.408 179.118 176.870 -0.267 0.000 1.085 233 L CA 0.992 55.613 54.840 -0.365 0.000 0.755 233 L CB -0.274 41.275 42.059 -0.849 0.000 0.904 233 L HN -0.005 nan 8.230 nan 0.000 0.435 234 K N -0.337 120.030 120.400 -0.055 0.000 2.280 234 K HA -0.136 4.168 4.320 -0.027 0.000 0.202 234 K C 2.254 178.859 176.600 0.008 0.000 1.047 234 K CA 1.533 57.856 56.287 0.059 0.000 0.942 234 K CB -0.112 32.465 32.500 0.129 0.000 0.739 234 K HN 0.384 nan 8.250 nan 0.000 0.457 235 S N 0.255 115.942 115.700 -0.021 0.000 2.478 235 S HA 0.059 4.512 4.470 -0.027 0.000 0.222 235 S C 1.627 176.194 174.600 -0.056 0.000 1.008 235 S CA 0.300 58.488 58.200 -0.020 0.000 0.928 235 S CB 0.235 63.434 63.200 -0.002 0.000 0.781 235 S HN 0.059 nan 8.310 nan 0.000 0.518 236 K N 0.591 120.924 120.400 -0.112 0.000 2.323 236 K HA 0.402 4.706 4.320 -0.027 0.000 0.197 236 K C 0.292 176.803 176.600 -0.148 0.000 1.043 236 K CA 0.194 56.379 56.287 -0.170 0.000 0.997 236 K CB 0.082 32.406 32.500 -0.295 0.000 0.807 236 K HN 0.435 nan 8.250 nan 0.000 0.497 237 L N 0.503 121.653 121.223 -0.120 0.000 2.333 237 L HA 0.312 4.635 4.340 -0.027 0.000 0.269 237 L C 1.369 178.228 176.870 -0.019 0.000 1.010 237 L CA -0.721 54.071 54.840 -0.080 0.000 0.818 237 L CB 1.781 43.782 42.059 -0.097 0.000 1.306 237 L HN -0.205 nan 8.230 nan 0.000 0.430 238 K N 0.055 120.454 120.400 -0.002 0.000 2.009 238 K HA -0.028 4.276 4.320 -0.027 0.000 0.210 238 K C -0.062 176.563 176.600 0.041 0.000 1.049 238 K CA 1.296 57.594 56.287 0.020 0.000 0.929 238 K CB -0.024 32.491 32.500 0.024 0.000 0.714 238 K HN 0.592 nan 8.250 nan 0.000 0.440 239 T N -0.355 114.235 114.554 0.060 0.000 2.971 239 T HA 0.269 4.602 4.350 -0.027 0.000 0.304 239 T C -1.895 172.905 174.700 0.166 0.000 1.038 239 T CA -0.669 61.486 62.100 0.091 0.000 1.007 239 T CB 1.395 70.299 68.868 0.061 0.000 1.055 239 T HN 0.069 nan 8.240 nan 0.000 0.451 240 Y N 3.904 124.219 120.300 0.025 0.000 2.329 240 Y HA 0.675 5.208 4.550 -0.028 0.000 0.328 240 Y C -1.863 174.083 175.900 0.077 0.000 0.992 240 Y CA -1.612 56.510 58.100 0.037 0.000 1.151 240 Y CB 0.796 39.259 38.460 0.004 0.000 1.150 240 Y HN 0.560 nan 8.280 nan 0.000 0.450 241 L N 7.009 128.092 121.223 -0.233 0.000 2.353 241 L HA 0.423 4.746 4.340 -0.027 0.000 0.270 241 L C -0.427 176.349 176.870 -0.155 0.000 1.003 241 L CA -0.556 54.200 54.840 -0.142 0.000 0.862 241 L CB 1.122 43.212 42.059 0.051 0.000 1.221 241 L HN 0.631 nan 8.230 nan 0.000 0.430 242 N N 4.578 123.124 118.700 -0.257 0.000 2.442 242 N HA 0.241 4.965 4.740 -0.027 0.000 0.265 242 N C 0.394 175.955 175.510 0.085 0.000 1.138 242 N CA 0.149 53.147 53.050 -0.087 0.000 0.956 242 N CB 1.723 40.153 38.487 -0.097 0.000 1.067 242 N HN 0.639 nan 8.380 nan 0.000 0.474 243 I N -1.302 119.387 120.570 0.198 0.000 3.813 243 I HA 0.448 4.601 4.170 -0.027 0.000 0.323 243 I C 0.579 176.870 176.117 0.291 0.000 1.536 243 I CA -0.605 60.858 61.300 0.271 0.000 1.083 243 I CB 0.833 39.078 38.000 0.409 0.000 1.265 243 I HN 0.264 nan 8.210 nan 0.000 0.507 244 G N 1.077 109.977 108.800 0.167 0.000 3.251 244 G HA2 0.664 4.607 3.960 -0.027 0.000 0.248 244 G HA3 0.664 4.607 3.960 -0.027 0.000 0.248 244 G C -3.162 171.739 174.900 0.001 0.000 1.320 244 G CA -1.807 43.339 45.100 0.077 0.000 0.982 244 G HN -0.071 nan 8.290 nan 0.000 0.575 245 P HA 0.208 nan 4.420 nan 0.000 0.271 245 P C 0.300 177.628 177.300 0.047 0.000 1.220 245 P CA -0.393 62.592 63.100 -0.192 0.000 0.768 245 P CB 0.512 32.041 31.700 -0.284 0.000 0.848 246 F N 2.488 122.424 119.950 -0.023 0.000 2.126 246 F HA -0.199 4.313 4.527 -0.026 0.000 0.299 246 F C 1.921 177.700 175.800 -0.035 0.000 1.096 246 F CA 1.849 59.832 58.000 -0.027 0.000 1.255 246 F CB -1.962 37.054 39.000 0.026 0.000 0.997 246 F HN 0.455 nan 8.300 nan 0.000 0.479 247 N N 0.018 118.833 118.700 0.191 0.000 2.550 247 N HA -0.085 4.639 4.740 -0.027 0.000 0.186 247 N C 1.403 176.944 175.510 0.052 0.000 1.110 247 N CA 0.517 53.632 53.050 0.108 0.000 0.912 247 N CB -0.377 38.175 38.487 0.108 0.000 0.968 247 N HN 0.306 nan 8.380 nan 0.000 0.448 248 L N -0.157 121.087 121.223 0.035 0.000 2.354 248 L HA 0.172 4.495 4.340 -0.027 0.000 0.212 248 L C 1.954 178.809 176.870 -0.025 0.000 1.091 248 L CA 0.291 55.127 54.840 -0.007 0.000 0.828 248 L CB -0.083 41.953 42.059 -0.039 0.000 0.973 248 L HN 0.191 nan 8.230 nan 0.000 0.461 249 I N -0.671 119.886 120.570 -0.021 0.000 2.233 249 I HA -0.108 4.046 4.170 -0.027 0.000 0.243 249 I C 0.939 177.015 176.117 -0.068 0.000 1.093 249 I CA 0.968 62.231 61.300 -0.063 0.000 1.380 249 I CB -0.111 37.827 38.000 -0.102 0.000 1.067 249 I HN 0.175 nan 8.210 nan 0.000 0.413 261 C N 0.948 120.250 119.300 0.003 0.000 2.453 261 C HA 0.083 4.527 4.460 -0.027 0.000 0.277 261 C C 2.773 177.787 174.990 0.039 0.000 1.262 261 C CA 1.309 60.318 59.018 -0.015 0.000 1.718 261 C CB -0.952 26.747 27.740 -0.069 0.000 2.031 261 C HN 0.511 nan 8.230 nan 0.000 0.480 262 L N 1.220 122.447 121.223 0.007 0.000 2.083 262 L HA -0.184 4.140 4.340 -0.027 0.000 0.209 262 L C 2.891 179.771 176.870 0.016 0.000 1.083 262 L CA 1.409 56.242 54.840 -0.011 0.000 0.752 262 L CB -1.099 40.984 42.059 0.039 0.000 0.899 262 L HN 0.522 nan 8.230 nan 0.000 0.433 263 Q N -0.540 119.295 119.800 0.057 0.000 2.167 263 Q HA -0.244 4.080 4.340 -0.027 0.000 0.202 263 Q C 2.002 178.048 176.000 0.077 0.000 0.970 263 Q CA 1.598 57.437 55.803 0.060 0.000 0.855 263 Q CB -0.769 28.003 28.738 0.057 0.000 0.911 263 Q HN 0.628 nan 8.270 nan 0.000 0.438 264 W N 1.608 122.856 121.300 -0.088 0.000 2.378 264 W HA -0.129 4.513 4.660 -0.031 0.000 0.313 264 W C 1.756 178.195 176.519 -0.134 0.000 1.197 264 W CA 0.737 58.024 57.345 -0.097 0.000 1.304 264 W CB -0.117 29.285 29.460 -0.098 0.000 1.148 264 W HN 0.047 nan 8.180 nan 0.000 0.494 265 L N 1.690 122.965 121.223 0.088 0.000 2.081 265 L HA -0.249 4.074 4.340 -0.027 0.000 0.212 265 L C 2.506 179.214 176.870 -0.270 0.000 1.080 265 L CA 2.039 56.727 54.840 -0.254 0.000 0.754 265 L CB -1.685 39.935 42.059 -0.733 0.000 0.893 265 L HN 0.078 nan 8.230 nan 0.000 0.433 266 K N -0.337 119.996 120.400 -0.113 0.000 2.107 266 K HA -0.234 4.070 4.320 -0.027 0.000 0.211 266 K C 1.300 177.881 176.600 -0.031 0.000 1.049 266 K CA 1.720 58.035 56.287 0.047 0.000 0.927 266 K CB 0.100 32.619 32.500 0.033 0.000 0.714 266 K HN 0.301 nan 8.250 nan 0.000 0.452 267 E N 0.429 120.537 120.200 -0.153 0.000 2.465 267 E HA 0.027 4.361 4.350 -0.027 0.000 0.191 267 E C 0.003 176.468 176.600 -0.225 0.000 1.053 267 E CA 0.223 56.512 56.400 -0.184 0.000 0.869 267 E CB 0.299 29.859 29.700 -0.233 0.000 0.977 267 E HN 0.115 nan 8.360 nan 0.000 0.483 268 R N 0.946 121.309 120.500 -0.227 0.000 2.573 268 R HA 0.224 4.547 4.340 -0.027 0.000 0.272 268 R C 0.281 176.527 176.300 -0.090 0.000 1.009 268 R CA -0.579 55.394 56.100 -0.213 0.000 1.059 268 R CB 0.604 30.747 30.300 -0.262 0.000 1.112 268 R HN -0.273 nan 8.270 nan 0.000 0.517 269 K N 2.192 122.547 120.400 -0.075 0.000 2.355 269 K HA 0.200 4.504 4.320 -0.027 0.000 0.270 269 K C -2.262 174.333 176.600 -0.009 0.000 1.003 269 K CA -2.094 54.170 56.287 -0.038 0.000 0.957 269 K CB -0.045 32.432 32.500 -0.038 0.000 0.939 269 K HN 0.379 nan 8.250 nan 0.000 0.482 270 P HA -0.000 nan 4.420 nan 0.000 0.266 270 P C -0.517 176.790 177.300 0.013 0.000 1.195 270 P CA 0.523 63.628 63.100 0.008 0.000 0.768 270 P CB 0.194 31.891 31.700 -0.006 0.000 0.838 271 T N -0.072 114.498 114.554 0.026 0.000 4.146 271 T HA -0.190 4.143 4.350 -0.027 0.000 0.336 271 T C 0.788 175.503 174.700 0.025 0.000 0.762 271 T CA 1.373 63.489 62.100 0.026 0.000 1.914 271 T CB -2.657 66.221 68.868 0.017 0.000 1.897 271 T HN 0.633 nan 8.240 nan 0.000 0.862 272 S N -2.485 113.231 115.700 0.027 0.000 2.520 272 S HA 0.441 4.894 4.470 -0.027 0.000 0.219 272 S C 0.574 175.193 174.600 0.033 0.000 1.028 272 S CA -0.183 58.027 58.200 0.018 0.000 0.921 272 S CB 0.657 63.856 63.200 -0.000 0.000 0.844 272 S HN 0.457 nan 8.310 nan 0.000 0.495 273 V N 2.765 122.718 119.914 0.065 0.000 2.439 273 V HA 0.470 4.574 4.120 -0.027 0.000 0.282 273 V C -0.201 175.947 176.094 0.090 0.000 1.039 273 V CA -0.751 61.621 62.300 0.121 0.000 0.913 273 V CB 1.593 33.538 31.823 0.203 0.000 0.983 273 V HN 0.277 nan 8.190 nan 0.000 0.460 274 V N 5.296 125.246 119.914 0.061 0.000 2.383 274 V HA 0.271 4.374 4.120 -0.027 0.000 0.275 274 V C -0.587 175.589 176.094 0.135 0.000 1.036 274 V CA -0.528 61.767 62.300 -0.008 0.000 0.889 274 V CB 0.989 32.606 31.823 -0.342 0.000 0.985 274 V HN 0.753 nan 8.190 nan 0.000 0.459 275 Y N 6.433 126.756 120.300 0.037 0.000 2.330 275 Y HA 0.718 5.251 4.550 -0.028 0.000 0.336 275 Y C -0.475 175.498 175.900 0.123 0.000 1.036 275 Y CA -1.064 57.062 58.100 0.042 0.000 1.125 275 Y CB 1.283 39.693 38.460 -0.084 0.000 1.194 275 Y HN 0.546 nan 8.280 nan 0.000 0.469 276 I N 5.174 125.345 120.570 -0.665 0.000 2.436 276 I HA 0.534 4.688 4.170 -0.027 0.000 0.289 276 I C -0.598 175.106 176.117 -0.689 0.000 1.010 276 I CA -0.268 60.693 61.300 -0.566 0.000 1.098 276 I CB 1.897 39.536 38.000 -0.602 0.000 1.266 276 I HN 0.563 nan 8.210 nan 0.000 0.434 277 S N 4.630 120.010 115.700 -0.533 0.000 2.543 277 S HA 0.592 5.046 4.470 -0.027 0.000 0.274 277 S C -0.985 173.315 174.600 -0.501 0.000 1.149 277 S CA -0.456 57.553 58.200 -0.318 0.000 0.866 277 S CB 0.705 63.848 63.200 -0.096 0.000 1.111 277 S HN 0.374 nan 8.310 nan 0.000 0.457 278 F N 3.023 123.018 119.950 0.074 0.000 2.791 278 F HA 0.525 5.032 4.527 -0.033 0.000 0.308 278 F C 1.504 176.968 175.800 -0.560 0.000 1.138 278 F CA 0.361 58.284 58.000 -0.129 0.000 1.294 278 F CB 0.564 39.569 39.000 0.007 0.000 0.975 278 F HN 1.056 nan 8.300 nan 0.000 0.512 279 G N 1.270 109.953 108.800 -0.194 0.000 2.569 279 G HA2 -0.363 3.580 3.960 -0.027 0.000 0.259 279 G HA3 -0.363 3.580 3.960 -0.027 0.000 0.259 279 G C 1.045 176.007 174.900 0.102 0.000 1.263 279 G CA 0.398 45.453 45.100 -0.074 0.000 0.928 279 G HN 0.403 nan 8.290 nan 0.000 0.572 280 T N -2.421 112.247 114.554 0.190 0.000 3.037 280 T HA 0.327 4.661 4.350 -0.027 0.000 0.252 280 T C 1.898 176.725 174.700 0.211 0.000 1.073 280 T CA 2.288 64.550 62.100 0.269 0.000 1.091 280 T CB 0.194 69.241 68.868 0.300 0.000 0.935 280 T HN 2.010 nan 8.240 nan 0.000 0.488 281 V N -1.416 118.619 119.914 0.202 0.000 3.166 281 V HA 0.487 4.590 4.120 -0.027 0.000 0.332 281 V C -0.314 175.924 176.094 0.241 0.000 1.434 281 V CA -0.520 61.918 62.300 0.230 0.000 1.121 281 V CB -0.256 31.756 31.823 0.315 0.000 1.062 281 V HN 0.300 nan 8.190 nan 0.000 0.489 282 T N 1.254 115.885 114.554 0.128 0.000 2.893 282 T HA 0.740 5.073 4.350 -0.027 0.000 0.293 282 T C -0.445 174.200 174.700 -0.092 0.000 1.027 282 T CA -0.254 61.859 62.100 0.021 0.000 0.988 282 T CB 2.139 70.990 68.868 -0.028 0.000 1.043 282 T HN 0.411 nan 8.240 nan 0.000 0.461 283 T N 3.050 117.426 114.554 -0.298 0.000 2.993 283 T HA 0.557 4.890 4.350 -0.027 0.000 0.312 283 T C -2.859 171.500 174.700 -0.568 0.000 1.115 283 T CA -1.238 60.682 62.100 -0.300 0.000 1.027 283 T CB 1.712 70.517 68.868 -0.105 0.000 1.116 283 T HN 0.286 nan 8.240 nan 0.000 0.464 284 P HA 0.329 nan 4.420 nan 0.000 0.272 284 P C -2.471 174.714 177.300 -0.191 0.000 1.223 284 P CA -1.344 61.529 63.100 -0.379 0.000 0.784 284 P CB -0.410 31.165 31.700 -0.208 0.000 0.923 285 P HA 0.073 nan 4.420 nan 0.000 0.269 285 P C -2.000 175.227 177.300 -0.123 0.000 1.215 285 P CA -1.275 61.755 63.100 -0.117 0.000 0.780 285 P CB -0.455 31.212 31.700 -0.055 0.000 0.898 286 P HA -0.232 nan 4.420 nan 0.000 0.217 286 P C 1.418 178.683 177.300 -0.059 0.000 1.151 286 P CA 2.308 65.254 63.100 -0.256 0.000 0.849 286 P CB -0.478 30.977 31.700 -0.409 0.000 0.787 287 A N -0.382 122.416 122.820 -0.038 0.000 1.969 287 A HA -0.204 4.100 4.320 -0.027 0.000 0.218 287 A C 2.114 179.730 177.584 0.053 0.000 1.169 287 A CA 1.510 53.552 52.037 0.008 0.000 0.635 287 A CB -0.933 18.069 19.000 0.003 0.000 0.810 287 A HN 0.216 nan 8.150 nan 0.000 0.445 288 E N -0.577 119.671 120.200 0.080 0.000 2.170 288 E HA -0.024 4.310 4.350 -0.027 0.000 0.191 288 E C 1.895 178.656 176.600 0.270 0.000 0.981 288 E CA 0.680 57.201 56.400 0.201 0.000 0.830 288 E CB -0.074 29.727 29.700 0.168 0.000 0.775 288 E HN 0.374 nan 8.360 nan 0.000 0.470 289 V N 1.155 121.193 119.914 0.207 0.000 2.287 289 V HA -0.260 3.844 4.120 -0.027 0.000 0.248 289 V C 2.332 178.532 176.094 0.177 0.000 1.053 289 V CA 1.406 63.875 62.300 0.283 0.000 1.027 289 V CB -0.382 31.570 31.823 0.214 0.000 0.646 289 V HN 0.129 nan 8.190 nan 0.000 0.447 290 V N 0.144 120.107 119.914 0.082 0.000 2.261 290 V HA -0.270 3.834 4.120 -0.027 0.000 0.246 290 V C 2.725 178.813 176.094 -0.011 0.000 1.047 290 V CA 2.097 64.408 62.300 0.019 0.000 1.015 290 V CB -1.214 30.625 31.823 0.026 0.000 0.642 290 V HN 0.567 nan 8.190 nan 0.000 0.446 291 A N -0.113 122.717 122.820 0.017 0.000 1.892 291 A HA -0.250 4.053 4.320 -0.027 0.000 0.218 291 A C 2.183 179.701 177.584 -0.111 0.000 1.188 291 A CA 2.380 54.409 52.037 -0.012 0.000 0.631 291 A CB -0.674 18.355 19.000 0.048 0.000 0.822 291 A HN 0.470 nan 8.150 nan 0.000 0.447 292 L N 0.813 121.924 121.223 -0.186 0.000 2.056 292 L HA -0.116 4.208 4.340 -0.027 0.000 0.207 292 L C 2.715 179.363 176.870 -0.369 0.000 1.078 292 L CA 2.844 57.428 54.840 -0.427 0.000 0.749 292 L CB -0.836 40.800 42.059 -0.705 0.000 0.901 292 L HN 0.520 nan 8.230 nan 0.000 0.433 293 S N -1.288 114.225 115.700 -0.311 0.000 2.382 293 S HA -0.205 4.248 4.470 -0.027 0.000 0.228 293 S C 1.775 176.336 174.600 -0.066 0.000 1.027 293 S CA 1.273 59.189 58.200 -0.474 0.000 0.991 293 S CB -0.702 61.906 63.200 -0.986 0.000 0.823 293 S HN 0.662 nan 8.310 nan 0.000 0.469 294 E N 1.576 121.754 120.200 -0.036 0.000 2.106 294 E HA 0.021 4.354 4.350 -0.027 0.000 0.192 294 E C 2.468 179.111 176.600 0.071 0.000 0.984 294 E CA 0.932 57.365 56.400 0.056 0.000 0.806 294 E CB -0.391 29.324 29.700 0.025 0.000 0.750 294 E HN 0.726 nan 8.360 nan 0.000 0.458 295 A N 1.233 124.057 122.820 0.005 0.000 1.898 295 A HA -0.132 4.172 4.320 -0.027 0.000 0.216 295 A C 2.187 179.891 177.584 0.200 0.000 1.181 295 A CA 0.924 52.983 52.037 0.037 0.000 0.620 295 A CB -0.555 18.370 19.000 -0.125 0.000 0.819 295 A HN 0.108 nan 8.150 nan 0.000 0.442 296 L N -0.994 120.325 121.223 0.160 0.000 2.017 296 L HA -0.190 4.133 4.340 -0.027 0.000 0.208 296 L C 2.687 179.775 176.870 0.363 0.000 1.073 296 L CA 1.846 56.784 54.840 0.164 0.000 0.745 296 L CB -0.478 41.445 42.059 -0.225 0.000 0.894 296 L HN 0.537 nan 8.230 nan 0.000 0.432 297 E N 0.132 120.572 120.200 0.400 0.000 2.047 297 E HA -0.217 4.116 4.350 -0.027 0.000 0.191 297 E C 2.249 179.017 176.600 0.281 0.000 0.987 297 E CA 1.104 57.758 56.400 0.424 0.000 0.799 297 E CB -0.005 29.943 29.700 0.413 0.000 0.752 297 E HN 0.445 nan 8.360 nan 0.000 0.449 298 A N 0.774 123.714 122.820 0.201 0.000 1.933 298 A HA -0.179 4.125 4.320 -0.027 0.000 0.218 298 A C 2.263 179.911 177.584 0.108 0.000 1.175 298 A CA 2.041 54.157 52.037 0.131 0.000 0.628 298 A CB -0.537 18.520 19.000 0.095 0.000 0.814 298 A HN 0.405 nan 8.150 nan 0.000 0.444 299 S N -1.546 114.237 115.700 0.138 0.000 2.496 299 S HA 0.035 4.488 4.470 -0.027 0.000 0.224 299 S C 0.921 175.538 174.600 0.027 0.000 0.996 299 S CA 0.493 58.757 58.200 0.108 0.000 0.927 299 S CB -0.298 63.018 63.200 0.192 0.000 0.774 299 S HN 0.547 nan 8.310 nan 0.000 0.524 300 R N -0.014 120.496 120.500 0.017 0.000 3.516 300 R HA -0.114 4.210 4.340 -0.027 0.000 0.271 300 R C -0.284 175.824 176.300 -0.320 0.000 1.098 300 R CA 0.550 56.428 56.100 -0.370 0.000 0.732 300 R CB -2.593 27.395 30.300 -0.520 0.000 1.152 300 R HN 0.437 nan 8.270 nan 0.000 0.455 301 V N 1.518 121.458 119.914 0.043 0.000 2.555 301 V HA 0.224 4.328 4.120 -0.027 0.000 0.286 301 V C -1.647 174.635 176.094 0.313 0.000 1.044 301 V CA -1.783 60.564 62.300 0.078 0.000 1.026 301 V CB 1.005 32.809 31.823 -0.031 0.000 0.981 301 V HN 0.028 nan 8.190 nan 0.000 0.480 302 P HA 0.259 nan 4.420 nan 0.000 0.266 302 P C -1.163 176.380 177.300 0.406 0.000 1.195 302 P CA 0.390 63.700 63.100 0.348 0.000 0.768 302 P CB 0.164 31.981 31.700 0.194 0.000 0.838 303 F N 0.452 120.599 119.950 0.327 0.000 2.654 303 F HA 0.718 5.230 4.527 -0.025 0.000 0.308 303 F C -1.739 174.071 175.800 0.017 0.000 1.108 303 F CA -1.305 56.781 58.000 0.143 0.000 0.957 303 F CB 1.064 40.108 39.000 0.072 0.000 1.309 303 F HN 0.035 nan 8.300 nan 0.000 0.446 304 I N 2.718 123.437 120.570 0.248 0.000 2.468 304 I HA 0.203 4.357 4.170 -0.027 0.000 0.285 304 I C -1.860 174.439 176.117 0.304 0.000 1.039 304 I CA -0.373 61.004 61.300 0.129 0.000 1.074 304 I CB 1.728 39.764 38.000 0.059 0.000 1.228 304 I HN 0.690 nan 8.210 nan 0.000 0.436 305 W N 7.018 128.404 121.300 0.144 0.000 2.296 305 W HA 0.395 5.046 4.660 -0.015 0.000 0.316 305 W C -0.131 176.392 176.519 0.007 0.000 1.022 305 W CA -1.413 55.964 57.345 0.054 0.000 1.324 305 W CB 1.685 31.255 29.460 0.184 0.000 1.227 305 W HN 0.363 nan 8.180 nan 0.000 0.409 306 S N 6.869 122.723 115.700 0.257 0.000 2.423 306 S HA 0.419 4.873 4.470 -0.027 0.000 0.302 306 S C -0.912 173.803 174.600 0.192 0.000 1.143 306 S CA -0.224 58.062 58.200 0.143 0.000 1.080 306 S CB -0.464 62.755 63.200 0.033 0.000 1.081 306 S HN 0.445 nan 8.310 nan 0.000 0.522 307 L N 6.309 127.531 121.223 -0.002 0.000 2.410 307 L HA 0.598 4.921 4.340 -0.027 0.000 0.270 307 L C -0.358 176.490 176.870 -0.037 0.000 0.983 307 L CA -0.602 54.173 54.840 -0.107 0.000 0.822 307 L CB 1.567 43.237 42.059 -0.649 0.000 1.285 307 L HN 0.468 nan 8.230 nan 0.000 0.409 308 R N 2.705 123.226 120.500 0.035 0.000 2.566 308 R HA -0.047 4.277 4.340 -0.027 0.000 0.273 308 R C 0.468 176.755 176.300 -0.022 0.000 0.981 308 R CA 0.147 56.268 56.100 0.036 0.000 1.091 308 R CB 0.096 30.425 30.300 0.048 0.000 0.924 308 R HN 0.682 nan 8.270 nan 0.000 0.411 309 D N 2.711 123.102 120.400 -0.014 0.000 2.123 309 D HA -0.141 4.482 4.640 -0.027 0.000 0.196 309 D C 1.339 177.606 176.300 -0.056 0.000 0.992 309 D CA 1.292 55.269 54.000 -0.039 0.000 0.833 309 D CB 0.310 41.095 40.800 -0.025 0.000 0.954 309 D HN 0.308 nan 8.370 nan 0.000 0.455 310 K N 0.505 120.879 120.400 -0.042 0.000 2.211 310 K HA -0.039 4.265 4.320 -0.027 0.000 0.204 310 K C 1.815 178.362 176.600 -0.087 0.000 1.047 310 K CA 0.757 57.009 56.287 -0.058 0.000 0.935 310 K CB -0.227 32.255 32.500 -0.031 0.000 0.728 310 K HN 0.086 nan 8.250 nan 0.000 0.452 311 A N 0.967 123.759 122.820 -0.048 0.000 2.169 311 A HA -0.033 4.270 4.320 -0.027 0.000 0.212 311 A C 1.984 179.511 177.584 -0.095 0.000 1.153 311 A CA 0.361 52.398 52.037 0.000 0.000 0.756 311 A CB -0.208 18.831 19.000 0.065 0.000 0.813 311 A HN 0.206 nan 8.150 nan 0.000 0.471 312 R N -0.112 120.305 120.500 -0.138 0.000 2.159 312 R HA -0.130 4.194 4.340 -0.027 0.000 0.237 312 R C 1.994 178.210 176.300 -0.140 0.000 1.131 312 R CA 1.446 57.460 56.100 -0.144 0.000 0.982 312 R CB -0.697 29.535 30.300 -0.113 0.000 0.868 312 R HN 0.587 nan 8.270 nan 0.000 0.453 313 V N -1.352 118.430 119.914 -0.220 0.000 2.720 313 V HA -0.197 3.907 4.120 -0.027 0.000 0.256 313 V C 1.433 177.373 176.094 -0.257 0.000 1.082 313 V CA 1.650 63.794 62.300 -0.260 0.000 1.101 313 V CB -0.582 31.038 31.823 -0.338 0.000 0.693 313 V HN 0.322 nan 8.190 nan 0.000 0.479 314 H N 0.123 119.169 119.070 -0.040 0.000 2.539 314 H HA 0.419 4.959 4.556 -0.027 0.000 0.267 314 H C 0.841 176.147 175.328 -0.038 0.000 0.982 314 H CA -0.148 55.882 56.048 -0.030 0.000 1.146 314 H CB -0.025 29.723 29.762 -0.023 0.000 1.382 314 H HN 0.415 nan 8.280 nan 0.000 0.577 315 L N 2.886 124.118 121.223 0.014 0.000 2.416 315 L HA 0.151 4.475 4.340 -0.027 0.000 0.272 315 L C -1.765 175.125 176.870 0.033 0.000 1.161 315 L CA -1.831 52.996 54.840 -0.022 0.000 0.845 315 L CB 0.260 42.307 42.059 -0.020 0.000 1.119 315 L HN -0.112 nan 8.230 nan 0.000 0.464 316 P HA -0.036 nan 4.420 nan 0.000 0.266 316 P C -0.397 176.977 177.300 0.123 0.000 1.195 316 P CA -0.178 62.969 63.100 0.078 0.000 0.768 316 P CB 0.395 32.146 31.700 0.085 0.000 0.838 317 E N 1.624 121.880 120.200 0.093 0.000 2.529 317 E HA 0.107 4.440 4.350 -0.027 0.000 0.259 317 E C 1.200 177.869 176.600 0.116 0.000 0.966 317 E CA 1.105 57.559 56.400 0.089 0.000 0.937 317 E CB -0.374 29.362 29.700 0.061 0.000 0.923 317 E HN 0.761 nan 8.360 nan 0.000 0.468 318 G N 4.269 113.137 108.800 0.113 0.000 2.268 318 G HA2 -0.376 3.568 3.960 -0.027 0.000 0.240 318 G HA3 -0.376 3.568 3.960 -0.027 0.000 0.240 318 G C 0.528 175.515 174.900 0.144 0.000 1.010 318 G CA 0.283 45.449 45.100 0.108 0.000 0.618 318 G HN 0.660 nan 8.290 nan 0.000 0.516 319 F N 1.665 121.652 119.950 0.062 0.000 2.065 319 F HA 0.027 4.537 4.527 -0.029 0.000 0.298 319 F C 2.550 178.398 175.800 0.080 0.000 1.112 319 F CA 2.555 60.608 58.000 0.088 0.000 1.212 319 F CB -0.439 38.625 39.000 0.107 0.000 0.975 319 F HN 0.222 nan 8.300 nan 0.000 0.476 320 L N -0.073 121.148 121.223 -0.004 0.000 2.042 320 L HA -0.232 4.092 4.340 -0.027 0.000 0.210 320 L C 2.354 179.118 176.870 -0.176 0.000 1.076 320 L CA 1.869 56.625 54.840 -0.140 0.000 0.749 320 L CB -0.803 41.259 42.059 0.004 0.000 0.893 320 L HN 0.166 nan 8.230 nan 0.000 0.432 321 E N 0.072 120.222 120.200 -0.085 0.000 2.072 321 E HA -0.184 4.149 4.350 -0.027 0.000 0.191 321 E C 2.144 178.692 176.600 -0.087 0.000 0.985 321 E CA 1.014 57.374 56.400 -0.067 0.000 0.801 321 E CB -0.029 29.661 29.700 -0.016 0.000 0.750 321 E HN 0.331 nan 8.360 nan 0.000 0.452 322 K N -0.131 120.217 120.400 -0.088 0.000 2.217 322 K HA -0.040 4.263 4.320 -0.027 0.000 0.202 322 K C 1.868 178.371 176.600 -0.162 0.000 1.051 322 K CA 1.574 57.830 56.287 -0.052 0.000 0.952 322 K CB 0.070 32.591 32.500 0.035 0.000 0.736 322 K HN 0.255 nan 8.250 nan 0.000 0.453 323 T N -2.257 112.044 114.554 -0.421 0.000 3.060 323 T HA 0.101 4.435 4.350 -0.027 0.000 0.249 323 T C 1.584 175.829 174.700 -0.758 0.000 1.079 323 T CA -0.221 61.383 62.100 -0.827 0.000 1.013 323 T CB 0.197 68.606 68.868 -0.764 0.000 0.975 323 T HN 0.058 nan 8.240 nan 0.000 0.518 324 R N 1.296 121.557 120.500 -0.399 0.000 2.154 324 R HA -0.076 4.248 4.340 -0.027 0.000 0.248 324 R C 2.460 178.656 176.300 -0.172 0.000 1.155 324 R CA 1.818 57.770 56.100 -0.246 0.000 0.979 324 R CB -0.807 29.412 30.300 -0.135 0.000 0.869 324 R HN 0.534 nan 8.270 nan 0.000 0.452 325 G N -1.216 107.505 108.800 -0.132 0.000 2.650 325 G HA2 -0.179 3.765 3.960 -0.027 0.000 0.214 325 G HA3 -0.179 3.765 3.960 -0.027 0.000 0.214 325 G C 0.713 175.692 174.900 0.131 0.000 1.136 325 G CA 0.709 45.830 45.100 0.036 0.000 0.789 325 G HN 0.635 nan 8.290 nan 0.000 0.536 326 Y N -2.600 117.698 120.300 -0.004 0.000 2.666 326 Y HA 0.542 5.075 4.550 -0.028 0.000 0.260 326 Y C 0.575 176.446 175.900 -0.048 0.000 1.089 326 Y CA -0.847 57.268 58.100 0.025 0.000 1.246 326 Y CB 0.186 38.656 38.460 0.016 0.000 1.353 326 Y HN 0.122 nan 8.280 nan 0.000 0.558 327 G N 1.448 109.882 108.800 -0.609 0.000 2.659 327 G HA2 0.631 4.575 3.960 -0.027 0.000 0.296 327 G HA3 0.631 4.575 3.960 -0.027 0.000 0.296 327 G C -1.567 172.761 174.900 -0.954 0.000 1.369 327 G CA -1.231 43.032 45.100 -1.395 0.000 0.937 327 G HN 0.069 nan 8.290 nan 0.000 0.485 328 M N 1.026 120.096 119.600 -0.883 0.000 2.383 328 M HA 0.490 4.953 4.480 -0.027 0.000 0.325 328 M C -0.808 175.440 176.300 -0.086 0.000 1.092 328 M CA -0.968 54.038 55.300 -0.490 0.000 0.961 328 M CB 2.587 34.793 32.600 -0.656 0.000 1.672 328 M HN 0.137 nan 8.290 nan 0.000 0.438 329 V N 3.856 123.767 119.914 -0.005 0.000 2.357 329 V HA 0.615 4.718 4.120 -0.027 0.000 0.284 329 V C -0.373 175.701 176.094 -0.033 0.000 1.018 329 V CA -0.722 61.614 62.300 0.060 0.000 0.841 329 V CB 1.517 33.370 31.823 0.050 0.000 0.991 329 V HN 0.722 nan 8.190 nan 0.000 0.437 330 V N 3.676 123.581 119.914 -0.015 0.000 2.962 330 V HA 0.663 4.767 4.120 -0.027 0.000 0.313 330 V C -2.037 174.081 176.094 0.040 0.000 1.099 330 V CA -1.877 60.422 62.300 -0.001 0.000 0.971 330 V CB 2.262 34.083 31.823 -0.004 0.000 1.028 330 V HN 0.514 nan 8.190 nan 0.000 0.430 331 P HA 0.046 nan 4.420 nan 0.000 0.225 331 P C -0.011 177.476 177.300 0.312 0.000 1.156 331 P CA 1.027 64.209 63.100 0.136 0.000 0.787 331 P CB 0.434 32.194 31.700 0.100 0.000 0.802 332 W N -0.134 121.181 121.300 0.024 0.000 3.624 332 W HA 0.546 5.192 4.660 -0.024 0.000 0.312 332 W C -1.917 174.633 176.519 0.052 0.000 1.203 332 W CA -0.704 56.670 57.345 0.047 0.000 1.225 332 W CB 2.338 31.812 29.460 0.024 0.000 1.321 332 W HN -0.242 nan 8.180 nan 0.000 0.506 333 A N 5.660 128.293 122.820 -0.313 0.000 2.354 333 A HA 0.809 5.112 4.320 -0.027 0.000 0.321 333 A C -2.476 174.916 177.584 -0.319 0.000 1.125 333 A CA -1.312 50.611 52.037 -0.190 0.000 0.799 333 A CB 1.422 20.399 19.000 -0.038 0.000 1.293 333 A HN 0.238 nan 8.150 nan 0.000 0.452 334 P HA 0.096 nan 4.420 nan 0.000 0.252 334 P C 0.243 177.396 177.300 -0.245 0.000 1.727 334 P CA 0.103 63.126 63.100 -0.129 0.000 1.134 334 P CB 0.636 32.306 31.700 -0.050 0.000 1.876 335 Q N 3.211 122.814 119.800 -0.328 0.000 2.030 335 Q HA -0.222 4.101 4.340 -0.027 0.000 0.204 335 Q C 1.906 177.657 176.000 -0.416 0.000 0.986 335 Q CA 2.150 57.674 55.803 -0.465 0.000 0.843 335 Q CB -0.433 28.098 28.738 -0.345 0.000 0.904 335 Q HN 0.363 nan 8.270 nan 0.000 0.420 336 A N 0.730 123.411 122.820 -0.231 0.000 1.892 336 A HA -0.274 4.030 4.320 -0.027 0.000 0.218 336 A C 1.814 179.298 177.584 -0.167 0.000 1.188 336 A CA 1.990 53.928 52.037 -0.165 0.000 0.631 336 A CB -0.704 18.254 19.000 -0.070 0.000 0.822 336 A HN 0.604 nan 8.150 nan 0.000 0.447 337 E N -0.628 119.489 120.200 -0.139 0.000 2.150 337 E HA -0.070 4.263 4.350 -0.027 0.000 0.193 337 E C 1.931 178.461 176.600 -0.115 0.000 0.985 337 E CA 1.004 57.348 56.400 -0.094 0.000 0.814 337 E CB -0.208 29.461 29.700 -0.052 0.000 0.752 337 E HN 0.384 nan 8.360 nan 0.000 0.466 338 V N 1.136 120.907 119.914 -0.239 0.000 2.295 338 V HA -0.252 3.852 4.120 -0.027 0.000 0.246 338 V C 2.195 178.123 176.094 -0.277 0.000 1.049 338 V CA 1.511 63.632 62.300 -0.299 0.000 1.024 338 V CB -0.353 31.124 31.823 -0.577 0.000 0.648 338 V HN 0.295 nan 8.190 nan 0.000 0.447 339 L N -0.021 120.970 121.223 -0.388 0.000 2.201 339 L HA -0.065 4.258 4.340 -0.027 0.000 0.212 339 L C 2.400 179.181 176.870 -0.147 0.000 1.105 339 L CA 1.230 55.880 54.840 -0.317 0.000 0.775 339 L CB -0.532 41.283 42.059 -0.407 0.000 0.913 339 L HN 0.362 nan 8.230 nan 0.000 0.440 340 A N -2.229 120.524 122.820 -0.110 0.000 2.238 340 A HA -0.071 4.233 4.320 -0.027 0.000 0.208 340 A C 0.904 178.468 177.584 -0.034 0.000 1.177 340 A CA 0.068 52.068 52.037 -0.062 0.000 0.804 340 A CB -0.561 18.404 19.000 -0.059 0.000 0.823 340 A HN 0.292 nan 8.150 nan 0.000 0.482 341 H N 1.018 120.035 119.070 -0.089 0.000 2.548 341 H HA 0.111 4.650 4.556 -0.028 0.000 0.331 341 H C 1.040 176.342 175.328 -0.044 0.000 1.093 341 H CA 0.330 56.343 56.048 -0.058 0.000 1.367 341 H CB 1.057 30.790 29.762 -0.049 0.000 1.455 341 H HN 0.506 nan 8.280 nan 0.000 0.519 342 E N 3.772 123.839 120.200 -0.221 0.000 2.204 342 E HA -0.147 4.187 4.350 -0.027 0.000 0.195 342 E C 1.590 178.239 176.600 0.082 0.000 0.990 342 E CA 1.003 57.358 56.400 -0.075 0.000 0.821 342 E CB -0.383 29.225 29.700 -0.153 0.000 0.750 342 E HN 0.576 nan 8.360 nan 0.000 0.477 343 A N 1.622 124.633 122.820 0.318 0.000 2.019 343 A HA 0.024 4.328 4.320 -0.027 0.000 0.219 343 A C 1.481 179.139 177.584 0.124 0.000 1.164 343 A CA 0.597 52.759 52.037 0.208 0.000 0.644 343 A CB -0.231 18.880 19.000 0.185 0.000 0.805 343 A HN 0.121 nan 8.150 nan 0.000 0.449 344 V N -0.285 119.703 119.914 0.124 0.000 2.530 344 V HA 0.455 4.558 4.120 -0.027 0.000 0.282 344 V C 1.406 177.536 176.094 0.060 0.000 1.048 344 V CA 0.586 62.934 62.300 0.081 0.000 0.997 344 V CB 1.235 33.083 31.823 0.042 0.000 0.987 344 V HN 0.364 nan 8.190 nan 0.000 0.477 345 G N 2.944 111.780 108.800 0.060 0.000 3.079 345 G HA2 0.617 4.561 3.960 -0.027 0.000 0.233 345 G HA3 0.617 4.561 3.960 -0.027 0.000 0.233 345 G C 0.179 175.119 174.900 0.066 0.000 1.062 345 G CA 0.713 45.843 45.100 0.050 0.000 0.809 345 G HN 1.025 nan 8.290 nan 0.000 0.535 346 A N -0.346 122.527 122.820 0.089 0.000 2.604 346 A HA 0.649 4.952 4.320 -0.027 0.000 0.295 346 A C -2.307 175.416 177.584 0.231 0.000 1.067 346 A CA -0.593 51.524 52.037 0.132 0.000 0.683 346 A CB 1.698 20.762 19.000 0.108 0.000 1.281 346 A HN 0.443 nan 8.150 nan 0.000 0.407 347 F N 2.448 122.425 119.950 0.045 0.000 2.577 347 F HA 0.558 5.070 4.527 -0.025 0.000 0.344 347 F C -0.946 174.852 175.800 -0.002 0.000 1.145 347 F CA -1.483 56.549 58.000 0.053 0.000 0.996 347 F CB 1.457 40.503 39.000 0.076 0.000 1.248 347 F HN 0.327 nan 8.300 nan 0.000 0.447 348 V N 5.650 125.591 119.914 0.045 0.000 2.427 348 V HA 0.429 4.533 4.120 -0.027 0.000 0.268 348 V C 0.308 176.071 176.094 -0.552 0.000 1.046 348 V CA 0.087 62.278 62.300 -0.182 0.000 0.970 348 V CB 0.754 32.505 31.823 -0.119 0.000 1.001 348 V HN 0.853 nan 8.190 nan 0.000 0.476 349 T N 2.576 116.778 114.554 -0.587 0.000 2.896 349 T HA 0.371 4.704 4.350 -0.027 0.000 0.297 349 T C 0.704 175.338 174.700 -0.111 0.000 1.108 349 T CA -0.532 61.138 62.100 -0.717 0.000 1.004 349 T CB 1.314 69.428 68.868 -1.256 0.000 1.159 349 T HN 0.862 nan 8.240 nan 0.000 0.499 350 H N 0.781 119.833 119.070 -0.030 0.000 2.547 350 H HA 0.178 4.717 4.556 -0.028 0.000 0.266 350 H C 1.075 176.436 175.328 0.055 0.000 0.988 350 H CA 0.374 56.570 56.048 0.247 0.000 1.147 350 H CB -1.349 28.675 29.762 0.436 0.000 1.365 350 H HN 0.700 nan 8.280 nan 0.000 0.589 351 C N 0.353 119.469 119.300 -0.307 0.000 4.550 351 C HA -0.064 4.380 4.460 -0.027 0.000 0.282 351 C C 1.511 176.283 174.990 -0.363 0.000 1.290 351 C CA 0.011 58.853 59.018 -0.292 0.000 1.964 351 C CB -2.466 25.186 27.740 -0.148 0.000 1.284 351 C HN 0.977 nan 8.230 nan 0.000 0.758 352 G N -0.796 107.549 108.800 -0.758 0.000 2.491 352 G HA2 0.253 4.196 3.960 -0.027 0.000 0.238 352 G HA3 0.253 4.196 3.960 -0.027 0.000 0.238 352 G C 0.837 175.768 174.900 0.052 0.000 1.277 352 G CA 0.425 45.322 45.100 -0.338 0.000 0.851 352 G HN 0.675 nan 8.290 nan 0.000 0.573 353 W N 2.162 123.456 121.300 -0.011 0.000 2.358 353 W HA -0.181 4.462 4.660 -0.029 0.000 0.303 353 W C 1.906 178.559 176.519 0.224 0.000 1.208 353 W CA 1.460 58.873 57.345 0.113 0.000 1.274 353 W CB 0.086 29.596 29.460 0.083 0.000 1.138 353 W HN 0.781 nan 8.180 nan 0.000 0.515 354 N N 0.028 118.872 118.700 0.241 0.000 2.106 354 N HA -0.177 4.546 4.740 -0.027 0.000 0.188 354 N C 1.895 177.487 175.510 0.136 0.000 1.029 354 N CA 2.351 55.505 53.050 0.174 0.000 0.848 354 N CB -0.821 37.793 38.487 0.211 0.000 1.007 354 N HN -0.142 nan 8.380 nan 0.000 0.423 355 S N 0.838 116.647 115.700 0.182 0.000 2.374 355 S HA -0.132 4.322 4.470 -0.027 0.000 0.227 355 S C 1.866 176.567 174.600 0.169 0.000 1.037 355 S CA 0.770 59.126 58.200 0.259 0.000 1.024 355 S CB -0.449 63.011 63.200 0.435 0.000 0.861 355 S HN 0.267 nan 8.310 nan 0.000 0.456 356 L N -0.235 120.954 121.223 -0.057 0.000 1.971 356 L HA -0.174 4.150 4.340 -0.027 0.000 0.215 356 L C 2.145 178.674 176.870 -0.569 0.000 1.072 356 L CA 1.735 56.354 54.840 -0.368 0.000 0.758 356 L CB -0.300 41.380 42.059 -0.631 0.000 0.889 356 L HN 0.441 nan 8.230 nan 0.000 0.433 357 W N 0.131 121.275 121.300 -0.261 0.000 2.421 357 W HA -0.145 4.503 4.660 -0.020 0.000 0.270 357 W C 2.440 178.897 176.519 -0.103 0.000 1.233 357 W CA 0.848 58.059 57.345 -0.223 0.000 1.226 357 W CB -0.160 29.100 29.460 -0.334 0.000 1.121 357 W HN 0.221 nan 8.180 nan 0.000 0.579 358 E N -0.544 119.684 120.200 0.046 0.000 2.152 358 E HA -0.154 4.180 4.350 -0.027 0.000 0.192 358 E C 2.207 178.777 176.600 -0.051 0.000 0.983 358 E CA 1.243 57.644 56.400 0.002 0.000 0.818 358 E CB -0.357 29.330 29.700 -0.023 0.000 0.758 358 E HN 0.034 nan 8.360 nan 0.000 0.467 359 S N 0.014 115.692 115.700 -0.036 0.000 2.383 359 S HA -0.104 4.350 4.470 -0.027 0.000 0.227 359 S C 2.069 176.634 174.600 -0.057 0.000 1.026 359 S CA 0.555 58.747 58.200 -0.014 0.000 0.981 359 S CB -0.000 63.304 63.200 0.173 0.000 0.818 359 S HN 0.046 nan 8.310 nan 0.000 0.472 360 V N 2.067 121.906 119.914 -0.124 0.000 2.295 360 V HA -0.188 3.916 4.120 -0.027 0.000 0.246 360 V C 2.732 178.824 176.094 -0.003 0.000 1.049 360 V CA 1.832 64.073 62.300 -0.099 0.000 1.024 360 V CB -1.239 30.474 31.823 -0.183 0.000 0.648 360 V HN 0.572 nan 8.190 nan 0.000 0.447 361 A N 0.340 123.175 122.820 0.025 0.000 1.940 361 A HA -0.109 4.194 4.320 -0.027 0.000 0.219 361 A C 2.311 179.886 177.584 -0.015 0.000 1.176 361 A CA 1.985 54.034 52.037 0.019 0.000 0.631 361 A CB -0.987 18.028 19.000 0.024 0.000 0.814 361 A HN 0.568 nan 8.150 nan 0.000 0.446 362 G N -2.006 106.773 108.800 -0.034 0.000 2.683 362 G HA2 0.347 4.291 3.960 -0.027 0.000 0.213 362 G HA3 0.347 4.291 3.960 -0.027 0.000 0.213 362 G C 1.155 176.036 174.900 -0.031 0.000 1.142 362 G CA 0.542 45.615 45.100 -0.045 0.000 0.793 362 G HN 1.674 nan 8.290 nan 0.000 0.534 363 G N -0.876 107.910 108.800 -0.023 0.000 2.225 363 G HA2 -0.175 3.769 3.960 -0.027 0.000 0.264 363 G HA3 -0.175 3.769 3.960 -0.027 0.000 0.264 363 G C -0.047 174.851 174.900 -0.005 0.000 1.060 363 G CA 0.113 45.204 45.100 -0.014 0.000 0.833 363 G HN 0.765 nan 8.290 nan 0.000 0.498 364 V N 1.005 120.919 119.914 0.001 0.000 2.370 364 V HA 0.449 4.553 4.120 -0.027 0.000 0.279 364 V C -1.567 174.561 176.094 0.056 0.000 1.029 364 V CA -1.816 60.505 62.300 0.035 0.000 0.870 364 V CB 1.811 33.660 31.823 0.043 0.000 0.984 364 V HN 0.145 nan 8.190 nan 0.000 0.451 365 P HA 0.164 nan 4.420 nan 0.000 0.269 365 P C -0.863 176.480 177.300 0.072 0.000 1.209 365 P CA -0.202 62.924 63.100 0.043 0.000 0.776 365 P CB 0.436 32.159 31.700 0.038 0.000 0.876 366 L N 3.512 124.746 121.223 0.019 0.000 2.325 366 L HA 0.438 4.761 4.340 -0.027 0.000 0.279 366 L C 0.423 177.274 176.870 -0.031 0.000 1.054 366 L CA -0.251 54.571 54.840 -0.031 0.000 0.804 366 L CB 0.544 42.532 42.059 -0.117 0.000 1.200 366 L HN 0.349 nan 8.230 nan 0.000 0.436 367 I N 2.301 122.842 120.570 -0.048 0.000 2.359 367 I HA 0.262 4.416 4.170 -0.027 0.000 0.284 367 I C -0.395 175.698 176.117 -0.040 0.000 1.018 367 I CA -0.214 61.080 61.300 -0.010 0.000 1.173 367 I CB 1.382 39.418 38.000 0.060 0.000 1.326 367 I HN 0.492 nan 8.210 nan 0.000 0.462 368 C N 5.619 124.896 119.300 -0.039 0.000 2.347 368 C HA 0.497 4.941 4.460 -0.027 0.000 0.353 368 C C 0.700 175.673 174.990 -0.029 0.000 1.273 368 C CA -0.539 58.442 59.018 -0.062 0.000 1.861 368 C CB 0.352 28.045 27.740 -0.078 0.000 2.420 368 C HN 0.613 nan 8.230 nan 0.000 0.542 369 R N 4.093 124.577 120.500 -0.026 0.000 2.585 369 R HA 0.336 4.659 4.340 -0.027 0.000 0.278 369 R C -2.818 173.268 176.300 -0.357 0.000 1.663 369 R CA -1.960 54.006 56.100 -0.223 0.000 1.592 369 R CB 0.824 30.922 30.300 -0.338 0.000 1.200 369 R HN 0.528 nan 8.270 nan 0.000 0.611 370 P HA 0.166 nan 4.420 nan 0.000 0.275 370 P C -0.034 177.026 177.300 -0.401 0.000 1.227 370 P CA -0.110 62.858 63.100 -0.220 0.000 0.781 370 P CB 0.668 32.301 31.700 -0.112 0.000 0.906 371 F N 1.822 121.764 119.950 -0.015 0.000 2.532 371 F HA 0.273 4.787 4.527 -0.021 0.000 0.278 371 F C 1.033 176.987 175.800 0.257 0.000 0.975 371 F CA 0.781 58.841 58.000 0.100 0.000 1.292 371 F CB -0.032 39.080 39.000 0.188 0.000 1.112 371 F HN 0.287 nan 8.300 nan 0.000 0.703 372 F N -2.682 117.466 119.950 0.330 0.000 3.052 372 F HA 0.707 5.219 4.527 -0.026 0.000 0.323 372 F C 0.561 176.526 175.800 0.275 0.000 1.178 372 F CA -1.286 56.879 58.000 0.274 0.000 0.892 372 F CB 0.255 39.408 39.000 0.256 0.000 1.416 372 F HN 0.244 nan 8.300 nan 0.000 0.488 373 G N 1.307 110.438 108.800 0.551 0.000 2.611 373 G HA2 -0.334 3.609 3.960 -0.027 0.000 0.301 373 G HA3 -0.334 3.609 3.960 -0.027 0.000 0.301 373 G C 0.308 175.374 174.900 0.276 0.000 1.233 373 G CA 0.806 46.168 45.100 0.437 0.000 0.993 373 G HN 1.540 nan 8.290 nan 0.000 0.553 374 D N 0.794 121.335 120.400 0.234 0.000 2.328 374 D HA 0.068 4.691 4.640 -0.027 0.000 0.226 374 D C 1.973 178.337 176.300 0.105 0.000 1.066 374 D CA 1.038 55.143 54.000 0.174 0.000 0.861 374 D CB -0.197 40.719 40.800 0.194 0.000 0.912 374 D HN 0.719 nan 8.370 nan 0.000 0.521 375 Q N 0.395 120.231 119.800 0.060 0.000 2.084 375 Q HA -0.036 4.287 4.340 -0.027 0.000 0.202 375 Q C 2.135 178.142 176.000 0.012 0.000 0.978 375 Q CA 1.131 56.929 55.803 -0.008 0.000 0.844 375 Q CB 0.037 28.737 28.738 -0.064 0.000 0.898 375 Q HN 0.273 nan 8.270 nan 0.000 0.426 376 R N 0.165 120.693 120.500 0.047 0.000 2.092 376 R HA -0.071 4.252 4.340 -0.027 0.000 0.231 376 R C 2.289 178.618 176.300 0.048 0.000 1.119 376 R CA 0.903 57.029 56.100 0.042 0.000 0.970 376 R CB -0.229 30.119 30.300 0.080 0.000 0.864 376 R HN 0.241 nan 8.270 nan 0.000 0.440 377 L N 0.828 122.090 121.223 0.065 0.000 2.017 377 L HA -0.217 4.106 4.340 -0.027 0.000 0.208 377 L C 1.853 178.770 176.870 0.078 0.000 1.073 377 L CA 1.174 56.051 54.840 0.062 0.000 0.745 377 L CB -0.519 41.575 42.059 0.059 0.000 0.894 377 L HN 0.197 nan 8.230 nan 0.000 0.432 378 N N 0.390 119.150 118.700 0.100 0.000 2.166 378 N HA -0.132 4.591 4.740 -0.027 0.000 0.186 378 N C 1.837 177.380 175.510 0.054 0.000 1.019 378 N CA 1.481 54.612 53.050 0.135 0.000 0.856 378 N CB -0.727 37.858 38.487 0.164 0.000 0.993 378 N HN 0.354 nan 8.380 nan 0.000 0.426 379 G N 0.879 109.686 108.800 0.011 0.000 2.418 379 G HA2 -0.296 3.647 3.960 -0.027 0.000 0.217 379 G HA3 -0.296 3.647 3.960 -0.027 0.000 0.217 379 G C 1.794 176.690 174.900 -0.007 0.000 1.158 379 G CA 0.873 45.961 45.100 -0.021 0.000 0.771 379 G HN 0.254 nan 8.290 nan 0.000 0.545 380 R N 0.097 120.603 120.500 0.011 0.000 2.073 380 R HA 0.059 4.382 4.340 -0.027 0.000 0.234 380 R C 2.500 178.813 176.300 0.021 0.000 1.134 380 R CA 1.790 57.897 56.100 0.013 0.000 0.952 380 R CB -0.692 29.619 30.300 0.019 0.000 0.850 380 R HN 0.384 nan 8.270 nan 0.000 0.433 381 M N -0.447 119.180 119.600 0.046 0.000 2.065 381 M HA -0.207 4.257 4.480 -0.027 0.000 0.259 381 M C 1.861 178.180 176.300 0.033 0.000 1.069 381 M CA 2.049 57.388 55.300 0.065 0.000 1.110 381 M CB -0.144 32.538 32.600 0.138 0.000 1.328 381 M HN 0.144 nan 8.290 nan 0.000 0.405 382 V N 0.686 120.603 119.914 0.005 0.000 2.287 382 V HA -0.307 3.797 4.120 -0.027 0.000 0.248 382 V C 2.009 178.088 176.094 -0.025 0.000 1.053 382 V CA 2.362 64.639 62.300 -0.038 0.000 1.027 382 V CB -0.783 30.995 31.823 -0.074 0.000 0.646 382 V HN 0.551 nan 8.190 nan 0.000 0.447 383 E N -0.494 119.695 120.200 -0.018 0.000 2.033 383 E HA -0.146 4.187 4.350 -0.027 0.000 0.189 383 E C 1.854 178.450 176.600 -0.007 0.000 0.979 383 E CA 1.386 57.777 56.400 -0.016 0.000 0.802 383 E CB -0.093 29.596 29.700 -0.019 0.000 0.763 383 E HN 0.539 nan 8.360 nan 0.000 0.449 384 D N -0.614 119.785 120.400 -0.002 0.000 2.338 384 D HA 0.008 4.632 4.640 -0.027 0.000 0.208 384 D C 1.805 178.110 176.300 0.008 0.000 0.997 384 D CA 0.393 54.394 54.000 0.001 0.000 0.880 384 D CB 0.556 41.355 40.800 -0.002 0.000 0.980 384 D HN -0.018 nan 8.370 nan 0.000 0.509 385 V N 0.365 120.289 119.914 0.017 0.000 2.490 385 V HA 0.041 4.145 4.120 -0.027 0.000 0.238 385 V C 2.224 178.339 176.094 0.035 0.000 1.056 385 V CA 0.734 63.051 62.300 0.028 0.000 1.075 385 V CB -0.075 31.773 31.823 0.042 0.000 0.746 385 V HN 0.081 nan 8.190 nan 0.000 0.479 386 L N -0.714 120.529 121.223 0.034 0.000 2.416 386 L HA 0.211 4.534 4.340 -0.027 0.000 0.216 386 L C 0.671 177.552 176.870 0.019 0.000 1.098 386 L CA 0.368 55.231 54.840 0.038 0.000 0.840 386 L CB -0.288 41.790 42.059 0.031 0.000 0.981 386 L HN 0.382 nan 8.230 nan 0.000 0.462 387 E N 0.758 120.962 120.200 0.007 0.000 2.320 387 E HA -0.241 4.092 4.350 -0.027 0.000 0.234 387 E C 0.655 177.252 176.600 -0.006 0.000 1.183 387 E CA 0.640 57.040 56.400 0.001 0.000 0.713 387 E CB -1.549 28.156 29.700 0.008 0.000 1.226 387 E HN 0.714 nan 8.360 nan 0.000 0.382 388 I N -3.898 116.659 120.570 -0.022 0.000 4.082 388 I HA 0.444 4.597 4.170 -0.027 0.000 0.337 388 I C 0.856 176.951 176.117 -0.036 0.000 1.352 388 I CA 0.022 61.301 61.300 -0.035 0.000 1.097 388 I CB 1.098 39.056 38.000 -0.070 0.000 1.048 388 I HN 0.111 nan 8.210 nan 0.000 0.393 389 G N 0.947 109.728 108.800 -0.031 0.000 2.600 389 G HA2 0.582 4.525 3.960 -0.027 0.000 0.293 389 G HA3 0.582 4.525 3.960 -0.027 0.000 0.293 389 G C -1.342 173.546 174.900 -0.020 0.000 1.408 389 G CA -0.103 44.981 45.100 -0.027 0.000 0.782 389 G HN 0.228 nan 8.290 nan 0.000 0.482 390 V N -2.127 117.777 119.914 -0.016 0.000 3.046 390 V HA 0.931 5.034 4.120 -0.027 0.000 0.316 390 V C -0.140 175.941 176.094 -0.021 0.000 1.104 390 V CA -1.275 61.016 62.300 -0.015 0.000 1.006 390 V CB 1.731 33.550 31.823 -0.007 0.000 1.058 390 V HN 1.188 nan 8.190 nan 0.000 0.440 391 R N 1.755 122.241 120.500 -0.024 0.000 2.486 391 R HA 0.758 5.081 4.340 -0.027 0.000 0.286 391 R C -0.801 175.485 176.300 -0.024 0.000 0.999 391 R CA -0.723 55.360 56.100 -0.028 0.000 0.993 391 R CB 1.110 31.390 30.300 -0.034 0.000 1.084 391 R HN 0.716 nan 8.270 nan 0.000 0.487 392 I N 0.225 120.786 120.570 -0.015 0.000 2.471 392 I HA 0.096 4.249 4.170 -0.027 0.000 0.286 392 I C 0.202 176.301 176.117 -0.029 0.000 1.079 392 I CA -0.463 60.832 61.300 -0.009 0.000 1.398 392 I CB 0.448 38.483 38.000 0.059 0.000 1.403 392 I HN 0.419 nan 8.210 nan 0.000 0.530 393 E N 5.578 125.758 120.200 -0.034 0.000 2.614 393 E HA 0.087 4.420 4.350 -0.027 0.000 0.245 393 E C 1.289 177.867 176.600 -0.036 0.000 1.039 393 E CA 1.240 57.619 56.400 -0.035 0.000 0.948 393 E CB 0.075 29.753 29.700 -0.036 0.000 0.937 393 E HN 1.033 nan 8.360 nan 0.000 0.498 394 G N 2.904 111.678 108.800 -0.043 0.000 2.175 394 G HA2 -0.295 3.648 3.960 -0.027 0.000 0.244 394 G HA3 -0.295 3.648 3.960 -0.027 0.000 0.244 394 G C 0.958 175.817 174.900 -0.068 0.000 0.982 394 G CA 0.225 45.296 45.100 -0.048 0.000 0.641 394 G HN 1.166 nan 8.290 nan 0.000 0.527 395 G N -2.128 106.623 108.800 -0.081 0.000 2.184 395 G HA2 0.070 4.013 3.960 -0.027 0.000 0.264 395 G HA3 0.070 4.013 3.960 -0.027 0.000 0.264 395 G C 0.905 175.686 174.900 -0.198 0.000 0.975 395 G CA 1.785 46.805 45.100 -0.132 0.000 0.642 395 G HN 2.330 nan 8.290 nan 0.000 0.536 396 V N -2.909 116.920 119.914 -0.141 0.000 2.864 396 V HA 0.865 4.969 4.120 -0.027 0.000 0.314 396 V C 0.433 176.517 176.094 -0.017 0.000 1.073 396 V CA -2.162 60.039 62.300 -0.166 0.000 0.956 396 V CB 1.491 33.256 31.823 -0.096 0.000 1.023 396 V HN 0.229 nan 8.190 nan 0.000 0.435 397 F N 2.686 122.593 119.950 -0.071 0.000 2.578 397 F HA 0.552 5.056 4.527 -0.037 0.000 0.381 397 F C 1.116 176.874 175.800 -0.070 0.000 1.069 397 F CA 0.126 58.083 58.000 -0.071 0.000 1.231 397 F CB 0.482 39.452 39.000 -0.049 0.000 1.086 397 F HN 0.902 nan 8.300 nan 0.000 0.564 398 T N 0.153 114.770 114.554 0.105 0.000 2.906 398 T HA 0.323 4.656 4.350 -0.027 0.000 0.295 398 T C 0.901 175.564 174.700 -0.062 0.000 1.061 398 T CA -1.089 61.020 62.100 0.015 0.000 1.000 398 T CB 2.359 71.224 68.868 -0.005 0.000 1.103 398 T HN 0.598 nan 8.240 nan 0.000 0.486 399 K N 0.993 121.358 120.400 -0.059 0.000 2.001 399 K HA -0.203 4.101 4.320 -0.027 0.000 0.214 399 K C 2.290 178.820 176.600 -0.117 0.000 1.050 399 K CA 2.414 58.651 56.287 -0.084 0.000 0.934 399 K CB -0.638 31.840 32.500 -0.036 0.000 0.718 399 K HN 0.726 nan 8.250 nan 0.000 0.443 400 S N -0.407 115.243 115.700 -0.083 0.000 2.368 400 S HA -0.054 4.400 4.470 -0.027 0.000 0.224 400 S C 2.257 176.783 174.600 -0.124 0.000 1.029 400 S CA 0.977 59.125 58.200 -0.086 0.000 0.988 400 S CB -0.955 62.214 63.200 -0.052 0.000 0.838 400 S HN 0.508 nan 8.310 nan 0.000 0.462 401 G N 2.026 110.757 108.800 -0.114 0.000 2.440 401 G HA2 -0.105 3.839 3.960 -0.027 0.000 0.218 401 G HA3 -0.105 3.839 3.960 -0.027 0.000 0.218 401 G C 1.468 176.228 174.900 -0.234 0.000 1.154 401 G CA 1.066 46.091 45.100 -0.126 0.000 0.767 401 G HN 0.503 nan 8.290 nan 0.000 0.552 402 L N -0.378 120.634 121.223 -0.351 0.000 2.109 402 L HA 0.083 4.407 4.340 -0.027 0.000 0.207 402 L C 3.070 179.308 176.870 -1.054 0.000 1.086 402 L CA 0.612 55.019 54.840 -0.723 0.000 0.760 402 L CB -0.239 41.338 42.059 -0.804 0.000 0.910 402 L HN 0.212 nan 8.230 nan 0.000 0.437 403 M N -1.243 118.001 119.600 -0.594 0.000 2.159 403 M HA -0.229 4.235 4.480 -0.027 0.000 0.263 403 M C 2.579 178.756 176.300 -0.205 0.000 1.063 403 M CA 1.621 56.720 55.300 -0.335 0.000 1.110 403 M CB -0.350 32.179 32.600 -0.119 0.000 1.374 403 M HN 0.188 nan 8.290 nan 0.000 0.411 404 S N -0.220 115.363 115.700 -0.194 0.000 2.356 404 S HA -0.165 4.288 4.470 -0.027 0.000 0.223 404 S C 1.965 176.507 174.600 -0.097 0.000 1.032 404 S CA 1.416 59.550 58.200 -0.110 0.000 1.005 404 S CB -0.310 62.834 63.200 -0.093 0.000 0.867 404 S HN 0.601 nan 8.310 nan 0.000 0.449 405 C N 1.358 120.553 119.300 -0.176 0.000 2.413 405 C HA -0.040 4.404 4.460 -0.027 0.000 0.276 405 C C 2.301 177.329 174.990 0.064 0.000 1.248 405 C CA 0.515 59.478 59.018 -0.091 0.000 1.742 405 C CB -1.931 25.728 27.740 -0.135 0.000 2.017 405 C HN 0.615 nan 8.230 nan 0.000 0.481 406 F N 1.425 121.359 119.950 -0.027 0.000 2.095 406 F HA -0.105 4.418 4.527 -0.007 0.000 0.298 406 F C 2.139 177.937 175.800 -0.003 0.000 1.104 406 F CA 1.738 59.729 58.000 -0.014 0.000 1.232 406 F CB -1.565 37.424 39.000 -0.017 0.000 0.987 406 F HN 0.253 nan 8.300 nan 0.000 0.475 407 D N -0.224 120.279 120.400 0.173 0.000 2.092 407 D HA -0.185 4.439 4.640 -0.027 0.000 0.193 407 D C 2.125 178.465 176.300 0.066 0.000 0.994 407 D CA 1.591 55.648 54.000 0.093 0.000 0.828 407 D CB -0.181 40.650 40.800 0.051 0.000 0.963 407 D HN 0.311 nan 8.370 nan 0.000 0.450 408 Q N -0.342 119.487 119.800 0.049 0.000 2.062 408 Q HA -0.197 4.126 4.340 -0.027 0.000 0.209 408 Q C 2.494 178.522 176.000 0.046 0.000 0.996 408 Q CA 1.772 57.596 55.803 0.035 0.000 0.859 408 Q CB -0.204 28.547 28.738 0.021 0.000 0.920 408 Q HN 0.472 nan 8.270 nan 0.000 0.415 409 I N -0.206 120.405 120.570 0.070 0.000 2.277 409 I HA -0.204 3.950 4.170 -0.027 0.000 0.243 409 I C 2.028 178.181 176.117 0.060 0.000 1.094 409 I CA 0.851 62.192 61.300 0.068 0.000 1.393 409 I CB -0.099 37.956 38.000 0.092 0.000 1.078 409 I HN 0.164 nan 8.210 nan 0.000 0.417 410 L N -0.669 120.597 121.223 0.072 0.000 2.270 410 L HA 0.012 4.336 4.340 -0.027 0.000 0.210 410 L C 1.965 178.857 176.870 0.037 0.000 1.104 410 L CA 0.804 55.674 54.840 0.051 0.000 0.804 410 L CB -0.183 41.905 42.059 0.049 0.000 0.937 410 L HN 0.084 nan 8.230 nan 0.000 0.450 411 S N -2.460 113.264 115.700 0.040 0.000 2.628 411 S HA 0.199 4.653 4.470 -0.027 0.000 0.246 411 S C 0.519 175.132 174.600 0.023 0.000 1.062 411 S CA -0.357 57.860 58.200 0.029 0.000 1.028 411 S CB 0.749 63.968 63.200 0.031 0.000 0.985 411 S HN 0.163 nan 8.310 nan 0.000 0.551 412 Q N 0.737 120.552 119.800 0.025 0.000 2.333 412 Q HA 0.420 4.743 4.340 -0.027 0.000 0.266 412 Q C 0.752 176.762 176.000 0.016 0.000 1.053 412 Q CA -0.434 55.380 55.803 0.018 0.000 0.890 412 Q CB 0.743 29.491 28.738 0.017 0.000 1.337 412 Q HN 0.044 nan 8.270 nan 0.000 0.474 413 E N 1.316 121.522 120.200 0.012 0.000 2.118 413 E HA -0.228 4.105 4.350 -0.027 0.000 0.195 413 E C 1.473 178.079 176.600 0.011 0.000 0.992 413 E CA 1.762 58.168 56.400 0.010 0.000 0.804 413 E CB 0.133 29.837 29.700 0.007 0.000 0.741 413 E HN 0.487 nan 8.360 nan 0.000 0.458 414 K N -0.193 120.214 120.400 0.011 0.000 2.059 414 K HA -0.145 4.159 4.320 -0.027 0.000 0.212 414 K C 2.033 178.643 176.600 0.015 0.000 1.050 414 K CA 2.067 58.361 56.287 0.012 0.000 0.927 414 K CB -1.094 31.413 32.500 0.012 0.000 0.714 414 K HN 0.253 nan 8.250 nan 0.000 0.447 415 G N 0.242 109.055 108.800 0.021 0.000 2.432 415 G HA2 -0.244 3.700 3.960 -0.027 0.000 0.219 415 G HA3 -0.244 3.700 3.960 -0.027 0.000 0.219 415 G C 1.227 176.138 174.900 0.018 0.000 1.135 415 G CA 0.954 46.068 45.100 0.024 0.000 0.767 415 G HN 0.370 nan 8.290 nan 0.000 0.550 416 K N 0.539 120.947 120.400 0.015 0.000 2.057 416 K HA -0.058 4.246 4.320 -0.027 0.000 0.207 416 K C 2.533 179.139 176.600 0.010 0.000 1.049 416 K CA 1.228 57.521 56.287 0.011 0.000 0.931 416 K CB -0.115 32.390 32.500 0.009 0.000 0.714 416 K HN 0.236 nan 8.250 nan 0.000 0.440 417 K N 0.904 121.310 120.400 0.010 0.000 2.025 417 K HA -0.070 4.234 4.320 -0.027 0.000 0.207 417 K C 2.218 178.824 176.600 0.010 0.000 1.049 417 K CA 1.042 57.335 56.287 0.010 0.000 0.933 417 K CB -0.237 32.268 32.500 0.009 0.000 0.714 417 K HN 0.090 nan 8.250 nan 0.000 0.438 418 L N 0.850 122.079 121.223 0.010 0.000 2.042 418 L HA -0.199 4.125 4.340 -0.027 0.000 0.210 418 L C 2.657 179.531 176.870 0.007 0.000 1.076 418 L CA 1.382 56.227 54.840 0.008 0.000 0.749 418 L CB -0.459 41.606 42.059 0.010 0.000 0.893 418 L HN 0.190 nan 8.230 nan 0.000 0.432 419 R N -0.221 120.284 120.500 0.009 0.000 2.081 419 R HA -0.156 4.168 4.340 -0.027 0.000 0.235 419 R C 2.232 178.536 176.300 0.007 0.000 1.131 419 R CA 1.223 57.328 56.100 0.007 0.000 0.960 419 R CB -0.199 30.106 30.300 0.008 0.000 0.856 419 R HN 0.441 nan 8.270 nan 0.000 0.436 420 E N 0.359 120.564 120.200 0.009 0.000 2.051 420 E HA -0.176 4.158 4.350 -0.027 0.000 0.192 420 E C 1.713 178.322 176.600 0.015 0.000 0.991 420 E CA 1.070 57.477 56.400 0.011 0.000 0.799 420 E CB -0.047 29.660 29.700 0.011 0.000 0.748 420 E HN 0.300 nan 8.360 nan 0.000 0.449 421 N N 0.793 119.503 118.700 0.016 0.000 2.104 421 N HA -0.157 4.567 4.740 -0.027 0.000 0.190 421 N C 1.970 177.494 175.510 0.024 0.000 1.024 421 N CA 0.839 53.903 53.050 0.022 0.000 0.853 421 N CB -0.350 38.147 38.487 0.017 0.000 1.008 421 N HN 0.143 nan 8.380 nan 0.000 0.424 422 L N 0.686 121.915 121.223 0.011 0.000 2.093 422 L HA -0.070 4.254 4.340 -0.027 0.000 0.208 422 L C 2.478 179.358 176.870 0.016 0.000 1.085 422 L CA 0.975 55.818 54.840 0.004 0.000 0.755 422 L CB -0.160 41.892 42.059 -0.011 0.000 0.904 422 L HN 0.117 nan 8.230 nan 0.000 0.435 423 R N -0.400 120.108 120.500 0.014 0.000 2.081 423 R HA -0.153 4.171 4.340 -0.027 0.000 0.235 423 R C 2.377 178.689 176.300 0.021 0.000 1.131 423 R CA 1.401 57.508 56.100 0.012 0.000 0.960 423 R CB -0.471 29.833 30.300 0.007 0.000 0.856 423 R HN 0.364 nan 8.270 nan 0.000 0.436 424 A N 1.092 123.930 122.820 0.031 0.000 1.898 424 A HA -0.141 4.163 4.320 -0.027 0.000 0.216 424 A C 2.067 179.691 177.584 0.067 0.000 1.181 424 A CA 0.943 53.005 52.037 0.042 0.000 0.620 424 A CB -0.422 18.605 19.000 0.045 0.000 0.819 424 A HN 0.232 nan 8.150 nan 0.000 0.442 425 L N -0.157 121.119 121.223 0.089 0.000 2.046 425 L HA -0.090 4.233 4.340 -0.027 0.000 0.208 425 L C 2.424 179.371 176.870 0.130 0.000 1.077 425 L CA 2.267 57.203 54.840 0.159 0.000 0.747 425 L CB -0.558 41.605 42.059 0.175 0.000 0.896 425 L HN 0.434 nan 8.230 nan 0.000 0.432 426 R N -0.722 119.824 120.500 0.076 0.000 2.115 426 R HA -0.205 4.119 4.340 -0.027 0.000 0.230 426 R C 2.195 178.474 176.300 -0.035 0.000 1.111 426 R CA 1.429 57.549 56.100 0.033 0.000 0.976 426 R CB -0.086 30.230 30.300 0.027 0.000 0.870 426 R HN 0.472 nan 8.270 nan 0.000 0.445 427 E N -0.136 120.054 120.200 -0.016 0.000 2.051 427 E HA -0.117 4.217 4.350 -0.027 0.000 0.192 427 E C 1.572 178.135 176.600 -0.061 0.000 0.991 427 E CA 2.229 58.611 56.400 -0.031 0.000 0.799 427 E CB -0.263 29.433 29.700 -0.006 0.000 0.748 427 E HN 0.212 nan 8.360 nan 0.000 0.449 428 T N 0.368 114.898 114.554 -0.040 0.000 2.720 428 T HA -0.169 4.165 4.350 -0.027 0.000 0.268 428 T C 1.826 176.337 174.700 -0.315 0.000 1.037 428 T CA 1.637 63.706 62.100 -0.051 0.000 1.144 428 T CB -0.580 68.359 68.868 0.119 0.000 0.864 428 T HN 0.364 nan 8.240 nan 0.000 0.444 429 A N 1.882 124.365 122.820 -0.561 0.000 1.877 429 A HA -0.159 4.145 4.320 -0.027 0.000 0.216 429 A C 2.175 179.458 177.584 -0.501 0.000 1.186 429 A CA 1.706 53.128 52.037 -1.026 0.000 0.620 429 A CB -0.716 17.826 19.000 -0.762 0.000 0.822 429 A HN 0.328 nan 8.150 nan 0.000 0.443 430 D N -0.501 119.741 120.400 -0.262 0.000 2.123 430 D HA -0.141 4.483 4.640 -0.027 0.000 0.196 430 D C 2.193 178.417 176.300 -0.126 0.000 0.992 430 D CA 1.170 55.078 54.000 -0.152 0.000 0.833 430 D CB -0.285 40.460 40.800 -0.093 0.000 0.954 430 D HN 0.441 nan 8.370 nan 0.000 0.455 431 R N 0.384 120.813 120.500 -0.118 0.000 2.115 431 R HA 0.005 4.329 4.340 -0.027 0.000 0.230 431 R C 2.270 178.533 176.300 -0.062 0.000 1.111 431 R CA 0.996 57.055 56.100 -0.069 0.000 0.976 431 R CB -0.177 30.099 30.300 -0.039 0.000 0.870 431 R HN 0.071 nan 8.270 nan 0.000 0.445 432 A N 0.877 123.632 122.820 -0.109 0.000 1.972 432 A HA -0.118 4.186 4.320 -0.027 0.000 0.219 432 A C 2.085 179.648 177.584 -0.035 0.000 1.169 432 A CA 1.732 53.742 52.037 -0.046 0.000 0.635 432 A CB -0.278 18.694 19.000 -0.045 0.000 0.810 432 A HN 0.277 nan 8.150 nan 0.000 0.446 433 V N -3.405 116.462 119.914 -0.078 0.000 3.621 433 V HA 0.492 4.596 4.120 -0.027 0.000 0.285 433 V C 1.054 177.120 176.094 -0.048 0.000 1.346 433 V CA 0.161 62.427 62.300 -0.057 0.000 1.104 433 V CB -0.792 30.987 31.823 -0.074 0.000 0.913 433 V HN 0.391 nan 8.190 nan 0.000 0.432 434 G N 1.007 109.781 108.800 -0.043 0.000 2.563 434 G HA2 0.517 4.460 3.960 -0.027 0.000 0.283 434 G HA3 0.517 4.460 3.960 -0.027 0.000 0.283 434 G C -2.837 172.054 174.900 -0.015 0.000 1.309 434 G CA -1.574 43.508 45.100 -0.031 0.000 1.022 434 G HN 0.351 nan 8.290 nan 0.000 0.501 435 P HA 0.120 nan 4.420 nan 0.000 0.265 435 P C 0.161 177.464 177.300 0.006 0.000 1.193 435 P CA 0.418 63.518 63.100 -0.000 0.000 0.765 435 P CB 0.903 32.602 31.700 -0.002 0.000 0.823 436 K N 1.061 121.469 120.400 0.014 0.000 3.495 436 K HA -0.179 4.124 4.320 -0.027 0.000 0.315 436 K C 0.375 176.989 176.600 0.022 0.000 1.301 436 K CA 1.557 57.855 56.287 0.019 0.000 0.985 436 K CB -2.192 30.317 32.500 0.016 0.000 1.244 436 K HN 0.607 nan 8.250 nan 0.000 0.433 437 G N 0.489 109.300 108.800 0.018 0.000 2.491 437 G HA2 0.260 4.204 3.960 -0.027 0.000 0.238 437 G HA3 0.260 4.204 3.960 -0.027 0.000 0.238 437 G C 1.024 175.948 174.900 0.041 0.000 1.277 437 G CA -0.064 45.050 45.100 0.022 0.000 0.851 437 G HN 0.687 nan 8.290 nan 0.000 0.573 438 S N 1.010 116.744 115.700 0.056 0.000 2.400 438 S HA -0.166 4.287 4.470 -0.027 0.000 0.232 438 S C 2.288 176.932 174.600 0.073 0.000 1.025 438 S CA 1.716 59.956 58.200 0.067 0.000 0.993 438 S CB -0.262 62.989 63.200 0.085 0.000 0.808 438 S HN 0.408 nan 8.310 nan 0.000 0.478 439 S N 1.370 117.118 115.700 0.080 0.000 2.395 439 S HA -0.019 4.434 4.470 -0.027 0.000 0.225 439 S C 2.066 176.729 174.600 0.105 0.000 1.027 439 S CA 1.325 59.582 58.200 0.094 0.000 0.965 439 S CB -0.780 62.474 63.200 0.089 0.000 0.812 439 S HN 0.717 nan 8.310 nan 0.000 0.482 440 T N 2.516 117.113 114.554 0.072 0.000 2.720 440 T HA -0.095 4.239 4.350 -0.027 0.000 0.268 440 T C 1.745 176.516 174.700 0.118 0.000 1.037 440 T CA 1.126 63.276 62.100 0.083 0.000 1.144 440 T CB -0.258 68.634 68.868 0.041 0.000 0.864 440 T HN 0.367 nan 8.240 nan 0.000 0.444 441 E N 1.409 121.659 120.200 0.083 0.000 2.072 441 E HA -0.065 4.268 4.350 -0.027 0.000 0.191 441 E C 2.220 178.861 176.600 0.068 0.000 0.985 441 E CA 0.755 57.195 56.400 0.067 0.000 0.801 441 E CB -0.423 29.306 29.700 0.048 0.000 0.750 441 E HN 0.428 nan 8.360 nan 0.000 0.452 442 N N 0.584 119.332 118.700 0.080 0.000 2.223 442 N HA -0.135 4.589 4.740 -0.027 0.000 0.185 442 N C 1.605 177.163 175.510 0.081 0.000 1.016 442 N CA 0.562 53.652 53.050 0.067 0.000 0.863 442 N CB -0.406 38.117 38.487 0.061 0.000 0.983 442 N HN 0.117 nan 8.380 nan 0.000 0.429 443 F N 1.611 121.548 119.950 -0.022 0.000 2.206 443 F HA 0.081 4.592 4.527 -0.027 0.000 0.298 443 F C 2.053 177.821 175.800 -0.052 0.000 1.090 443 F CA 0.589 58.558 58.000 -0.051 0.000 1.323 443 F CB -0.164 38.810 39.000 -0.043 0.000 1.028 443 F HN -0.096 nan 8.300 nan 0.000 0.492 444 I N -0.488 120.071 120.570 -0.018 0.000 2.163 444 I HA -0.345 3.809 4.170 -0.027 0.000 0.243 444 I C 2.188 178.227 176.117 -0.130 0.000 1.085 444 I CA 1.794 63.046 61.300 -0.081 0.000 1.347 444 I CB -0.995 37.008 38.000 0.004 0.000 1.044 444 I HN 0.090 nan 8.210 nan 0.000 0.408 445 T N 1.273 115.774 114.554 -0.087 0.000 2.720 445 T HA -0.207 4.127 4.350 -0.027 0.000 0.268 445 T C 1.860 176.475 174.700 -0.142 0.000 1.037 445 T CA 1.446 63.498 62.100 -0.081 0.000 1.144 445 T CB -0.371 68.475 68.868 -0.037 0.000 0.864 445 T HN 0.194 nan 8.240 nan 0.000 0.444 446 L N 1.116 122.198 121.223 -0.236 0.000 2.109 446 L HA 0.045 4.369 4.340 -0.027 0.000 0.207 446 L C 2.431 179.077 176.870 -0.373 0.000 1.086 446 L CA 1.200 55.845 54.840 -0.325 0.000 0.760 446 L CB -0.587 41.192 42.059 -0.467 0.000 0.910 446 L HN 0.052 nan 8.230 nan 0.000 0.437 447 V N 0.028 119.643 119.914 -0.499 0.000 2.332 447 V HA -0.327 3.777 4.120 -0.027 0.000 0.248 447 V C 2.216 178.215 176.094 -0.158 0.000 1.055 447 V CA 2.069 64.150 62.300 -0.364 0.000 1.038 447 V CB -0.800 30.798 31.823 -0.374 0.000 0.651 447 V HN 0.470 nan 8.190 nan 0.000 0.450 448 D N -0.111 120.212 120.400 -0.129 0.000 2.144 448 D HA -0.111 4.513 4.640 -0.027 0.000 0.199 448 D C 2.106 178.379 176.300 -0.046 0.000 0.984 448 D CA 1.119 55.084 54.000 -0.058 0.000 0.834 448 D CB -0.205 40.567 40.800 -0.046 0.000 0.955 448 D HN 0.364 nan 8.370 nan 0.000 0.465 449 L N 0.539 121.719 121.223 -0.072 0.000 2.056 449 L HA -0.105 4.219 4.340 -0.027 0.000 0.207 449 L C 2.555 179.400 176.870 -0.042 0.000 1.078 449 L CA 0.773 55.584 54.840 -0.047 0.000 0.749 449 L CB -0.475 41.554 42.059 -0.050 0.000 0.901 449 L HN 0.024 nan 8.230 nan 0.000 0.433 450 V N -5.066 114.809 119.914 -0.064 0.000 2.871 450 V HA -0.060 4.044 4.120 -0.027 0.000 0.256 450 V C 2.123 178.179 176.094 -0.063 0.000 1.082 450 V CA 1.550 63.819 62.300 -0.050 0.000 1.105 450 V CB -0.068 31.753 31.823 -0.003 0.000 0.713 450 V HN 0.287 nan 8.190 nan 0.000 0.473 451 S N -0.442 115.244 115.700 -0.023 0.000 2.489 451 S HA 0.112 4.566 4.470 -0.027 0.000 0.228 451 S C 0.919 175.552 174.600 0.053 0.000 0.995 451 S CA 0.284 58.502 58.200 0.029 0.000 0.934 451 S CB -0.324 62.957 63.200 0.135 0.000 0.771 451 S HN 0.653 nan 8.310 nan 0.000 0.522 452 K N 3.005 123.416 120.400 0.019 0.000 2.447 452 K HA 0.103 4.407 4.320 -0.027 0.000 0.281 452 K C -2.428 174.180 176.600 0.013 0.000 1.031 452 K CA -1.056 55.245 56.287 0.022 0.000 1.019 452 K CB 0.182 32.689 32.500 0.011 0.000 0.918 452 K HN 0.178 nan 8.250 nan 0.000 0.476 453 P HA 0.041 nan 4.420 nan 0.000 0.276 453 P C -0.791 176.516 177.300 0.012 0.000 1.261 453 P CA -0.479 62.632 63.100 0.019 0.000 0.800 453 P CB 0.639 32.359 31.700 0.033 0.000 1.066 454 K N 1.095 121.501 120.400 0.009 0.000 2.448 454 K HA 0.008 4.312 4.320 -0.027 0.000 0.278 454 K C -0.163 176.444 176.600 0.012 0.000 1.009 454 K CA -0.083 56.208 56.287 0.008 0.000 0.995 454 K CB -0.133 32.371 32.500 0.006 0.000 0.917 454 K HN 0.337 nan 8.250 nan 0.000 0.481 455 D N 2.252 122.660 120.400 0.012 0.000 2.478 455 D HA -0.062 4.561 4.640 -0.027 0.000 0.234 455 D C 0.411 176.717 176.300 0.011 0.000 1.154 455 D CA 0.088 54.095 54.000 0.012 0.000 0.874 455 D CB 0.619 41.427 40.800 0.013 0.000 1.198 455 D HN 0.360 nan 8.370 nan 0.000 0.455 456 V N 0.000 119.920 119.914 0.010 0.000 2.409 456 V HA 0.000 4.104 4.120 -0.027 0.000 0.244 456 V CA 0.000 62.306 62.300 0.009 0.000 1.235 456 V CB 0.000 31.828 31.823 0.009 0.000 1.184 456 V HN 0.000 nan 8.190 nan 0.000 0.556