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 3fon_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFVT AVSRPGHGKP RYMEVGYVDD TEFVRFDSDA ENPRYEPRTP DATA SEQUENCE WMEQVEPEYW EGQTQIAKGN EQSSRVDLRT ALRYYNQSAG GSHTIQRMRG DATA SEQUENCE cEVGSDGRLL RGYQQVAYDG RDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GAAERDRAYL EGAcVEWLRR YLELGNATLL RTDSPKAHVT HHSRPKDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcH VYHEGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 1 G C 0.000 174.734 174.900 -0.277 0.000 0.946 1 G CA 0.000 44.999 45.100 -0.169 0.000 0.502 2 S N 0.630 116.146 115.700 -0.307 0.000 2.654 2 S HA 0.818 5.263 4.470 -0.042 0.000 0.283 2 S C -0.462 173.843 174.600 -0.491 0.000 1.180 2 S CA -0.673 57.367 58.200 -0.267 0.000 1.021 2 S CB 0.963 64.095 63.200 -0.113 0.000 1.018 2 S HN 0.579 nan 8.310 nan 0.000 0.532 3 H N 0.177 119.268 119.070 0.035 0.000 2.949 3 H HA 0.662 5.206 4.556 -0.019 0.000 0.356 3 H C -0.747 174.630 175.328 0.082 0.000 1.212 3 H CA -0.708 55.371 56.048 0.052 0.000 1.136 3 H CB 1.881 31.666 29.762 0.038 0.000 1.869 3 H HN 0.692 nan 8.280 nan 0.000 0.556 4 S N 0.977 116.829 115.700 0.254 0.000 2.541 4 S HA 0.491 4.935 4.470 -0.042 0.000 0.271 4 S C -1.455 173.291 174.600 0.243 0.000 1.133 4 S CA -0.892 57.446 58.200 0.230 0.000 0.876 4 S CB 2.233 65.574 63.200 0.235 0.000 1.105 4 S HN 0.385 nan 8.310 nan 0.000 0.470 5 L N 2.245 123.617 121.223 0.248 0.000 2.333 5 L HA 0.764 5.079 4.340 -0.042 0.000 0.280 5 L C -0.773 176.278 176.870 0.302 0.000 1.004 5 L CA -0.292 54.718 54.840 0.283 0.000 0.820 5 L CB 1.184 43.445 42.059 0.337 0.000 1.247 5 L HN 0.914 nan 8.230 nan 0.000 0.416 6 R N 4.307 124.999 120.500 0.321 0.000 2.673 6 R HA 0.507 4.822 4.340 -0.042 0.000 0.281 6 R C -1.745 174.740 176.300 0.309 0.000 0.991 6 R CA -0.759 55.578 56.100 0.394 0.000 0.896 6 R CB 1.711 32.383 30.300 0.620 0.000 1.201 6 R HN 0.473 nan 8.270 nan 0.000 0.457 7 Y N 1.419 122.010 120.300 0.485 0.000 2.352 7 Y HA 0.481 5.007 4.550 -0.040 0.000 0.339 7 Y C -0.594 175.608 175.900 0.503 0.000 0.992 7 Y CA -0.680 57.716 58.100 0.494 0.000 1.100 7 Y CB 1.416 40.058 38.460 0.303 0.000 1.192 7 Y HN 0.385 nan 8.280 nan 0.000 0.458 8 F N 2.259 122.460 119.950 0.418 0.000 2.507 8 F HA 0.686 5.185 4.527 -0.046 0.000 0.325 8 F C -0.608 175.325 175.800 0.221 0.000 1.116 8 F CA -1.351 56.842 58.000 0.321 0.000 0.930 8 F CB 1.641 40.844 39.000 0.340 0.000 1.146 8 F HN 0.079 nan 8.300 nan 0.000 0.447 9 V N 2.158 122.252 119.914 0.299 0.000 2.760 9 V HA 0.647 4.742 4.120 -0.042 0.000 0.309 9 V C -0.769 175.386 176.094 0.102 0.000 1.077 9 V CA -0.532 61.844 62.300 0.127 0.000 0.910 9 V CB 2.626 34.548 31.823 0.165 0.000 1.008 9 V HN 0.797 nan 8.190 nan 0.000 0.424 10 T N 3.883 118.424 114.554 -0.021 0.000 2.879 10 T HA 0.750 5.075 4.350 -0.042 0.000 0.290 10 T C -0.436 174.315 174.700 0.085 0.000 0.993 10 T CA -0.333 61.800 62.100 0.054 0.000 0.975 10 T CB 1.668 70.566 68.868 0.050 0.000 0.981 10 T HN 0.926 nan 8.240 nan 0.000 0.439 11 A N 2.807 125.759 122.820 0.220 0.000 2.318 11 A HA 0.816 5.111 4.320 -0.042 0.000 0.324 11 A C -0.694 176.987 177.584 0.161 0.000 1.170 11 A CA -0.648 51.557 52.037 0.280 0.000 0.810 11 A CB 0.863 20.056 19.000 0.321 0.000 1.198 11 A HN 0.685 nan 8.150 nan 0.000 0.484 12 V N 2.671 122.663 119.914 0.130 0.000 2.483 12 V HA 0.468 4.563 4.120 -0.042 0.000 0.297 12 V C 0.432 176.575 176.094 0.080 0.000 1.027 12 V CA -0.508 61.842 62.300 0.083 0.000 0.855 12 V CB 1.495 33.348 31.823 0.051 0.000 0.995 12 V HN 1.069 nan 8.190 nan 0.000 0.424 13 S N 4.711 120.458 115.700 0.080 0.000 2.592 13 S HA 0.653 5.098 4.470 -0.042 0.000 0.271 13 S C 0.061 174.683 174.600 0.037 0.000 1.326 13 S CA -0.785 57.458 58.200 0.072 0.000 1.024 13 S CB 0.782 64.044 63.200 0.102 0.000 0.921 13 S HN 0.913 nan 8.310 nan 0.000 0.527 14 R N -0.175 120.346 120.500 0.035 0.000 2.718 14 R HA 0.376 4.691 4.340 -0.042 0.000 0.266 14 R C -3.428 172.868 176.300 -0.006 0.000 1.776 14 R CA -1.673 54.428 56.100 0.001 0.000 1.567 14 R CB 0.022 30.351 30.300 0.048 0.000 1.336 14 R HN 0.340 nan 8.270 nan 0.000 0.619 15 P HA 0.019 nan 4.420 nan 0.000 0.264 15 P C 0.960 178.246 177.300 -0.024 0.000 1.183 15 P CA 1.426 64.522 63.100 -0.006 0.000 0.763 15 P CB 0.844 32.541 31.700 -0.005 0.000 0.807 16 G N 2.056 110.880 108.800 0.040 0.000 2.189 16 G HA2 -0.269 3.666 3.960 -0.042 0.000 0.267 16 G HA3 -0.269 3.666 3.960 -0.042 0.000 0.267 16 G C 0.419 175.485 174.900 0.277 0.000 0.975 16 G CA 0.107 45.266 45.100 0.097 0.000 0.644 16 G HN 0.644 nan 8.290 nan 0.000 0.537 17 H N 0.382 119.455 119.070 0.006 0.000 2.481 17 H HA 0.519 5.049 4.556 -0.042 0.000 0.273 17 H C 1.284 176.615 175.328 0.005 0.000 1.145 17 H CA 0.298 56.348 56.048 0.003 0.000 0.964 17 H CB 0.098 29.860 29.762 0.001 0.000 1.722 17 H HN 1.401 nan 8.280 nan 0.000 0.573 18 G N 0.671 109.536 108.800 0.109 0.000 2.741 18 G HA2 -0.264 3.670 3.960 -0.042 0.000 0.222 18 G HA3 -0.264 3.670 3.960 -0.042 0.000 0.222 18 G C -0.331 174.605 174.900 0.061 0.000 1.364 18 G CA -0.798 44.339 45.100 0.061 0.000 0.866 18 G HN 0.327 nan 8.290 nan 0.000 0.555 19 K N 1.192 121.619 120.400 0.045 0.000 2.180 19 K HA 0.488 4.783 4.320 -0.042 0.000 0.251 19 K C -1.993 174.641 176.600 0.057 0.000 1.014 19 K CA -0.741 55.572 56.287 0.044 0.000 0.913 19 K CB 0.115 32.635 32.500 0.033 0.000 1.008 19 K HN 0.381 nan 8.250 nan 0.000 0.490 20 P HA -0.054 nan 4.420 nan 0.000 0.266 20 P C -0.899 176.461 177.300 0.100 0.000 1.193 20 P CA 0.063 63.211 63.100 0.081 0.000 0.770 20 P CB 0.515 32.267 31.700 0.087 0.000 0.836 21 R N 2.418 122.979 120.500 0.102 0.000 2.531 21 R HA 0.367 4.681 4.340 -0.042 0.000 0.273 21 R C -1.313 175.107 176.300 0.201 0.000 1.070 21 R CA -0.295 55.871 56.100 0.110 0.000 1.112 21 R CB 0.272 30.610 30.300 0.062 0.000 1.049 21 R HN 0.512 nan 8.270 nan 0.000 0.508 22 Y N 3.579 123.912 120.300 0.056 0.000 2.433 22 Y HA 0.414 4.939 4.550 -0.042 0.000 0.337 22 Y C -1.446 174.523 175.900 0.116 0.000 1.026 22 Y CA -1.157 57.005 58.100 0.103 0.000 1.037 22 Y CB 1.897 40.445 38.460 0.147 0.000 1.245 22 Y HN 0.700 nan 8.280 nan 0.000 0.443 23 M N 4.941 124.239 119.600 -0.504 0.000 2.457 23 M HA 0.480 4.935 4.480 -0.042 0.000 0.300 23 M C -1.913 174.115 176.300 -0.454 0.000 1.141 23 M CA -0.067 55.029 55.300 -0.341 0.000 0.901 23 M CB 2.090 34.596 32.600 -0.157 0.000 1.687 23 M HN 0.666 nan 8.290 nan 0.000 0.449 24 E N 2.918 122.993 120.200 -0.209 0.000 2.248 24 E HA 0.696 5.021 4.350 -0.042 0.000 0.267 24 E C -1.568 175.062 176.600 0.050 0.000 0.877 24 E CA -0.959 55.414 56.400 -0.044 0.000 0.759 24 E CB 2.583 32.304 29.700 0.035 0.000 1.182 24 E HN 0.498 nan 8.360 nan 0.000 0.418 25 V N 1.326 121.342 119.914 0.169 0.000 2.638 25 V HA 0.611 4.706 4.120 -0.042 0.000 0.306 25 V C 0.171 176.254 176.094 -0.018 0.000 1.052 25 V CA -0.877 61.423 62.300 -0.000 0.000 0.885 25 V CB 1.986 33.738 31.823 -0.117 0.000 0.999 25 V HN 0.776 nan 8.190 nan 0.000 0.424 26 G N 2.617 111.209 108.800 -0.345 0.000 2.388 26 G HA2 0.689 4.624 3.960 -0.042 0.000 0.330 26 G HA3 0.689 4.624 3.960 -0.042 0.000 0.330 26 G C -1.719 172.906 174.900 -0.458 0.000 1.142 26 G CA -0.349 44.384 45.100 -0.611 0.000 0.908 26 G HN 0.491 nan 8.290 nan 0.000 0.473 27 Y N 0.463 120.881 120.300 0.196 0.000 2.425 27 Y HA 0.483 5.009 4.550 -0.040 0.000 0.344 27 Y C -0.116 175.967 175.900 0.303 0.000 0.969 27 Y CA -0.913 57.383 58.100 0.327 0.000 1.052 27 Y CB 2.763 41.319 38.460 0.160 0.000 1.215 27 Y HN 0.345 nan 8.280 nan 0.000 0.451 28 V N 4.285 124.410 119.914 0.352 0.000 2.370 28 V HA 0.264 4.359 4.120 -0.042 0.000 0.283 28 V C -0.216 176.032 176.094 0.256 0.000 1.023 28 V CA -0.609 61.788 62.300 0.162 0.000 0.857 28 V CB 0.915 32.706 31.823 -0.054 0.000 0.985 28 V HN 0.984 nan 8.190 nan 0.000 0.443 29 D N 3.762 124.311 120.400 0.248 0.000 4.187 29 D HA -0.253 4.362 4.640 -0.042 0.000 0.175 29 D C 0.577 177.020 176.300 0.239 0.000 0.709 29 D CA 2.177 56.317 54.000 0.234 0.000 1.055 29 D CB -0.426 40.514 40.800 0.232 0.000 0.477 29 D HN 0.746 nan 8.370 nan 0.000 0.438 30 D N -0.280 120.265 120.400 0.241 0.000 2.540 30 D HA 0.162 4.777 4.640 -0.042 0.000 0.229 30 D C -0.397 176.127 176.300 0.372 0.000 1.250 30 D CA 0.176 54.299 54.000 0.204 0.000 0.817 30 D CB 0.554 41.407 40.800 0.087 0.000 1.060 30 D HN 0.088 nan 8.370 nan 0.000 0.508 31 T N 1.337 116.153 114.554 0.438 0.000 2.743 31 T HA 0.122 4.447 4.350 -0.042 0.000 0.293 31 T C 0.238 175.209 174.700 0.453 0.000 0.945 31 T CA -0.395 61.977 62.100 0.453 0.000 1.030 31 T CB 1.870 71.004 68.868 0.445 0.000 0.912 31 T HN 0.016 nan 8.240 nan 0.000 0.483 32 E N 2.783 123.166 120.200 0.305 0.000 2.415 32 E HA 0.086 4.411 4.350 -0.042 0.000 0.263 32 E C -0.019 176.599 176.600 0.030 0.000 0.995 32 E CA -0.119 56.224 56.400 -0.095 0.000 0.915 32 E CB 0.279 29.861 29.700 -0.197 0.000 0.951 32 E HN 0.707 nan 8.360 nan 0.000 0.449 33 F N 3.583 123.391 119.950 -0.237 0.000 2.834 33 F HA 0.246 4.749 4.527 -0.040 0.000 0.332 33 F C -0.630 175.040 175.800 -0.216 0.000 1.056 33 F CA -0.258 57.571 58.000 -0.286 0.000 1.178 33 F CB 0.243 39.050 39.000 -0.321 0.000 1.037 33 F HN 0.144 nan 8.300 nan 0.000 0.580 34 V N -0.403 119.032 119.914 -0.799 0.000 3.087 34 V HA 0.740 4.835 4.120 -0.042 0.000 0.306 34 V C -1.029 174.999 176.094 -0.110 0.000 1.187 34 V CA -1.176 60.911 62.300 -0.355 0.000 0.999 34 V CB 1.930 33.535 31.823 -0.363 0.000 1.049 34 V HN 0.462 nan 8.190 nan 0.000 0.431 35 R N 2.130 122.678 120.500 0.081 0.000 2.566 35 R HA 0.658 4.973 4.340 -0.042 0.000 0.271 35 R C -2.570 173.620 176.300 -0.183 0.000 1.071 35 R CA -0.548 55.515 56.100 -0.061 0.000 0.915 35 R CB 2.328 32.551 30.300 -0.128 0.000 1.228 35 R HN 0.902 nan 8.270 nan 0.000 0.449 36 F N 3.585 123.193 119.950 -0.571 0.000 2.493 36 F HA 0.444 4.945 4.527 -0.043 0.000 0.329 36 F C -1.241 174.363 175.800 -0.326 0.000 1.126 36 F CA -0.591 57.056 58.000 -0.589 0.000 0.937 36 F CB 1.688 40.131 39.000 -0.929 0.000 1.146 36 F HN 0.465 nan 8.300 nan 0.000 0.442 37 D N 3.156 123.054 120.400 -0.838 0.000 2.620 37 D HA 0.162 4.777 4.640 -0.042 0.000 0.252 37 D C 0.549 176.423 176.300 -0.710 0.000 1.207 37 D CA -0.129 53.532 54.000 -0.566 0.000 0.884 37 D CB 1.991 42.587 40.800 -0.339 0.000 1.262 37 D HN 0.549 nan 8.370 nan 0.000 0.552 38 S N 2.421 117.855 115.700 -0.442 0.000 2.469 38 S HA -0.138 4.307 4.470 -0.042 0.000 0.238 38 S C 0.945 175.442 174.600 -0.170 0.000 0.998 38 S CA 0.748 58.802 58.200 -0.244 0.000 0.957 38 S CB 0.142 63.398 63.200 0.093 0.000 0.764 38 S HN 0.356 nan 8.310 nan 0.000 0.514 39 D N 1.861 122.163 120.400 -0.163 0.000 2.354 39 D HA 0.436 5.051 4.640 -0.042 0.000 0.209 39 D C 0.964 177.187 176.300 -0.128 0.000 1.015 39 D CA 0.487 54.422 54.000 -0.109 0.000 0.867 39 D CB -0.006 40.749 40.800 -0.075 0.000 0.933 39 D HN 0.589 nan 8.370 nan 0.000 0.520 40 A N 0.847 123.556 122.820 -0.185 0.000 2.536 40 A HA -0.043 4.252 4.320 -0.042 0.000 0.234 40 A C 1.368 178.876 177.584 -0.127 0.000 1.076 40 A CA 0.081 52.019 52.037 -0.165 0.000 0.769 40 A CB 0.273 19.143 19.000 -0.216 0.000 1.020 40 A HN 0.132 nan 8.150 nan 0.000 0.508 41 E N 0.782 120.922 120.200 -0.100 0.000 2.049 41 E HA -0.202 4.123 4.350 -0.042 0.000 0.198 41 E C 0.252 176.810 176.600 -0.069 0.000 1.007 41 E CA 1.491 57.846 56.400 -0.074 0.000 0.809 41 E CB -0.223 29.438 29.700 -0.064 0.000 0.749 41 E HN 0.794 nan 8.360 nan 0.000 0.450 42 N N 0.923 119.577 118.700 -0.078 0.000 2.626 42 N HA 0.195 4.910 4.740 -0.042 0.000 0.249 42 N C -3.036 172.422 175.510 -0.086 0.000 1.021 42 N CA -2.107 50.906 53.050 -0.061 0.000 0.886 42 N CB 1.078 39.541 38.487 -0.041 0.000 1.149 42 N HN -0.248 nan 8.380 nan 0.000 0.517 43 P HA 0.233 nan 4.420 nan 0.000 0.271 43 P C -0.350 176.924 177.300 -0.044 0.000 1.226 43 P CA 0.109 63.063 63.100 -0.244 0.000 0.765 43 P CB 0.469 31.978 31.700 -0.318 0.000 0.835 44 R N 1.211 121.672 120.500 -0.065 0.000 2.716 44 R HA 0.433 4.748 4.340 -0.042 0.000 0.271 44 R C -1.313 175.160 176.300 0.289 0.000 1.028 44 R CA -1.015 55.235 56.100 0.251 0.000 0.883 44 R CB 0.350 30.730 30.300 0.134 0.000 1.250 44 R HN 0.094 nan 8.270 nan 0.000 0.465 45 Y N 0.973 121.523 120.300 0.417 0.000 2.425 45 Y HA 0.200 4.725 4.550 -0.042 0.000 0.331 45 Y C 0.000 175.951 175.900 0.084 0.000 1.157 45 Y CA 0.910 59.227 58.100 0.362 0.000 1.372 45 Y CB 1.098 39.840 38.460 0.470 0.000 1.253 45 Y HN 0.583 nan 8.280 nan 0.000 0.536 46 E N 5.525 125.810 120.200 0.142 0.000 2.288 46 E HA 0.371 4.696 4.350 -0.042 0.000 0.268 46 E C -2.632 173.876 176.600 -0.153 0.000 0.885 46 E CA -2.465 53.765 56.400 -0.283 0.000 0.767 46 E CB 1.689 31.241 29.700 -0.246 0.000 1.220 46 E HN 0.266 nan 8.360 nan 0.000 0.427 47 P HA 0.065 nan 4.420 nan 0.000 0.268 47 P C -0.362 176.858 177.300 -0.133 0.000 1.205 47 P CA -0.094 62.986 63.100 -0.034 0.000 0.771 47 P CB 0.793 32.464 31.700 -0.048 0.000 0.858 48 R N 0.252 120.656 120.500 -0.160 0.000 2.565 48 R HA 0.300 4.615 4.340 -0.042 0.000 0.347 48 R C 0.190 176.377 176.300 -0.189 0.000 1.010 48 R CA 0.022 56.024 56.100 -0.163 0.000 1.126 48 R CB 0.389 30.593 30.300 -0.159 0.000 1.331 48 R HN 0.443 nan 8.270 nan 0.000 0.552 49 T N 0.240 114.620 114.554 -0.290 0.000 2.982 49 T HA 0.317 4.642 4.350 -0.042 0.000 0.321 49 T C -2.359 172.114 174.700 -0.379 0.000 1.229 49 T CA -1.376 60.482 62.100 -0.403 0.000 1.044 49 T CB 2.146 70.530 68.868 -0.808 0.000 1.184 49 T HN -0.215 nan 8.240 nan 0.000 0.477 50 P HA 0.001 nan 4.420 nan 0.000 0.218 50 P C 1.701 179.005 177.300 0.006 0.000 1.149 50 P CA 0.845 63.909 63.100 -0.059 0.000 0.817 50 P CB -0.080 31.637 31.700 0.029 0.000 0.785 51 W N -1.927 119.413 121.300 0.065 0.000 2.468 51 W HA -0.005 4.630 4.660 -0.040 0.000 0.262 51 W C 0.931 177.509 176.519 0.098 0.000 1.241 51 W CA 0.480 57.866 57.345 0.069 0.000 1.232 51 W CB -1.547 27.945 29.460 0.053 0.000 1.124 51 W HN -0.081 nan 8.180 nan 0.000 0.597 52 M N 1.655 121.134 119.600 -0.203 0.000 2.562 52 M HA -0.063 4.392 4.480 -0.042 0.000 0.257 52 M C 1.768 178.163 176.300 0.158 0.000 1.099 52 M CA 0.958 56.231 55.300 -0.046 0.000 1.099 52 M CB -0.848 31.649 32.600 -0.171 0.000 1.427 52 M HN 0.097 nan 8.290 nan 0.000 0.489 53 E N 0.529 120.801 120.200 0.120 0.000 2.338 53 E HA -0.200 4.125 4.350 -0.042 0.000 0.197 53 E C 1.631 178.344 176.600 0.188 0.000 1.007 53 E CA 0.811 57.306 56.400 0.158 0.000 0.849 53 E CB -0.274 29.473 29.700 0.078 0.000 0.774 53 E HN 0.731 nan 8.360 nan 0.000 0.506 54 Q N 1.123 121.026 119.800 0.170 0.000 2.389 54 Q HA 0.038 4.353 4.340 -0.042 0.000 0.204 54 Q C 1.464 177.543 176.000 0.131 0.000 0.944 54 Q CA 0.346 56.237 55.803 0.147 0.000 0.908 54 Q CB -0.565 28.257 28.738 0.140 0.000 1.002 54 Q HN 0.152 nan 8.270 nan 0.000 0.493 55 V N 0.841 120.815 119.914 0.100 0.000 3.139 55 V HA 0.030 4.125 4.120 -0.042 0.000 0.307 55 V C 0.429 176.569 176.094 0.076 0.000 1.095 55 V CA -1.069 61.230 62.300 -0.002 0.000 1.160 55 V CB 0.669 32.270 31.823 -0.371 0.000 1.003 55 V HN 0.268 nan 8.190 nan 0.000 0.489 56 E N 4.025 124.272 120.200 0.080 0.000 2.404 56 E HA 0.187 4.512 4.350 -0.042 0.000 0.261 56 E C -1.986 174.715 176.600 0.167 0.000 1.074 56 E CA -2.113 54.363 56.400 0.128 0.000 0.917 56 E CB -0.236 29.537 29.700 0.123 0.000 0.965 56 E HN 0.570 nan 8.360 nan 0.000 0.433 57 P HA -0.180 nan 4.420 nan 0.000 0.217 57 P C 0.651 178.093 177.300 0.237 0.000 1.148 57 P CA 1.344 64.619 63.100 0.292 0.000 0.828 57 P CB 0.287 32.111 31.700 0.207 0.000 0.783 58 E N -1.489 118.804 120.200 0.154 0.000 2.268 58 E HA -0.178 4.147 4.350 -0.042 0.000 0.195 58 E C 1.948 178.584 176.600 0.060 0.000 0.995 58 E CA 0.607 57.071 56.400 0.107 0.000 0.836 58 E CB -0.971 28.782 29.700 0.087 0.000 0.763 58 E HN 0.343 nan 8.360 nan 0.000 0.491 59 Y N -0.471 119.759 120.300 -0.116 0.000 2.097 59 Y HA -0.275 4.249 4.550 -0.043 0.000 0.282 59 Y C 1.467 177.169 175.900 -0.329 0.000 1.152 59 Y CA 1.853 59.758 58.100 -0.326 0.000 1.136 59 Y CB -0.333 37.764 38.460 -0.604 0.000 0.975 59 Y HN 0.090 nan 8.280 nan 0.000 0.498 60 W N 0.665 122.110 121.300 0.243 0.000 2.402 60 W HA -0.073 4.562 4.660 -0.042 0.000 0.286 60 W C 2.222 178.770 176.519 0.049 0.000 1.221 60 W CA 1.082 58.519 57.345 0.153 0.000 1.257 60 W CB -0.300 29.275 29.460 0.192 0.000 1.120 60 W HN 0.114 nan 8.180 nan 0.000 0.551 61 E N 0.076 120.404 120.200 0.213 0.000 2.047 61 E HA -0.133 4.192 4.350 -0.042 0.000 0.191 61 E C 2.587 179.205 176.600 0.030 0.000 0.987 61 E CA 1.303 57.778 56.400 0.124 0.000 0.799 61 E CB -0.766 28.993 29.700 0.097 0.000 0.752 61 E HN 0.343 nan 8.360 nan 0.000 0.449 62 G N 0.784 109.550 108.800 -0.057 0.000 2.394 62 G HA2 -0.236 3.699 3.960 -0.042 0.000 0.215 62 G HA3 -0.236 3.699 3.960 -0.042 0.000 0.215 62 G C 1.564 176.350 174.900 -0.190 0.000 1.165 62 G CA 0.268 45.290 45.100 -0.129 0.000 0.784 62 G HN 0.045 nan 8.290 nan 0.000 0.535 63 Q N 0.227 119.851 119.800 -0.293 0.000 2.079 63 Q HA -0.058 4.257 4.340 -0.042 0.000 0.200 63 Q C 2.800 178.818 176.000 0.029 0.000 0.974 63 Q CA 1.460 57.065 55.803 -0.331 0.000 0.840 63 Q CB -0.804 27.490 28.738 -0.740 0.000 0.898 63 Q HN 0.392 nan 8.270 nan 0.000 0.430 64 T N 1.440 116.095 114.554 0.169 0.000 2.788 64 T HA -0.196 4.129 4.350 -0.042 0.000 0.268 64 T C 1.811 176.516 174.700 0.008 0.000 1.044 64 T CA 1.558 63.774 62.100 0.194 0.000 1.139 64 T CB -0.078 68.947 68.868 0.260 0.000 0.867 64 T HN 0.352 nan 8.240 nan 0.000 0.454 65 Q N 0.044 119.837 119.800 -0.011 0.000 2.050 65 Q HA -0.111 4.204 4.340 -0.042 0.000 0.202 65 Q C 2.205 178.140 176.000 -0.108 0.000 0.980 65 Q CA 1.236 57.008 55.803 -0.051 0.000 0.840 65 Q CB -0.113 28.601 28.738 -0.040 0.000 0.898 65 Q HN 0.348 nan 8.270 nan 0.000 0.424 66 I N 0.993 121.486 120.570 -0.129 0.000 2.163 66 I HA -0.270 3.875 4.170 -0.042 0.000 0.243 66 I C 2.455 178.458 176.117 -0.189 0.000 1.085 66 I CA 1.570 62.775 61.300 -0.158 0.000 1.347 66 I CB -1.748 36.137 38.000 -0.191 0.000 1.044 66 I HN 0.309 nan 8.210 nan 0.000 0.408 67 A N 0.707 123.385 122.820 -0.236 0.000 1.908 67 A HA -0.234 4.061 4.320 -0.042 0.000 0.218 67 A C 2.362 179.612 177.584 -0.557 0.000 1.181 67 A CA 1.718 53.455 52.037 -0.500 0.000 0.627 67 A CB -0.533 17.752 19.000 -1.192 0.000 0.818 67 A HN 0.394 nan 8.150 nan 0.000 0.445 68 K N -0.958 119.187 120.400 -0.425 0.000 2.057 68 K HA -0.092 4.203 4.320 -0.042 0.000 0.207 68 K C 2.137 178.631 176.600 -0.176 0.000 1.049 68 K CA 1.058 57.224 56.287 -0.201 0.000 0.931 68 K CB -0.458 32.009 32.500 -0.054 0.000 0.714 68 K HN 0.476 nan 8.250 nan 0.000 0.440 69 G N 1.646 110.346 108.800 -0.167 0.000 2.432 69 G HA2 -0.246 3.688 3.960 -0.042 0.000 0.219 69 G HA3 -0.246 3.688 3.960 -0.042 0.000 0.219 69 G C 1.317 176.094 174.900 -0.205 0.000 1.135 69 G CA 0.731 45.738 45.100 -0.154 0.000 0.767 69 G HN 0.205 nan 8.290 nan 0.000 0.550 70 N N 0.392 118.941 118.700 -0.251 0.000 2.216 70 N HA -0.050 4.665 4.740 -0.042 0.000 0.183 70 N C 1.970 177.074 175.510 -0.677 0.000 1.017 70 N CA 0.989 53.851 53.050 -0.314 0.000 0.861 70 N CB -0.340 38.067 38.487 -0.135 0.000 0.986 70 N HN 0.581 nan 8.380 nan 0.000 0.428 71 E N 0.889 120.595 120.200 -0.823 0.000 2.023 71 E HA -0.220 4.105 4.350 -0.042 0.000 0.196 71 E C 1.530 177.872 176.600 -0.430 0.000 1.003 71 E CA 1.139 57.002 56.400 -0.895 0.000 0.809 71 E CB 0.154 29.682 29.700 -0.287 0.000 0.755 71 E HN 0.242 nan 8.360 nan 0.000 0.449 72 Q N 0.128 119.777 119.800 -0.251 0.000 2.061 72 Q HA -0.148 4.167 4.340 -0.042 0.000 0.204 72 Q C 2.330 178.241 176.000 -0.148 0.000 0.984 72 Q CA 1.613 57.326 55.803 -0.150 0.000 0.846 72 Q CB -0.603 28.072 28.738 -0.105 0.000 0.902 72 Q HN 0.203 nan 8.270 nan 0.000 0.421 73 S N 0.611 116.210 115.700 -0.168 0.000 2.428 73 S HA -0.104 4.341 4.470 -0.042 0.000 0.230 73 S C 2.079 176.608 174.600 -0.118 0.000 1.014 73 S CA 1.327 59.454 58.200 -0.122 0.000 0.957 73 S CB -0.088 63.049 63.200 -0.104 0.000 0.784 73 S HN 0.510 nan 8.310 nan 0.000 0.499 74 S N 1.252 116.844 115.700 -0.180 0.000 2.423 74 S HA 0.000 4.445 4.470 -0.042 0.000 0.231 74 S C 1.903 176.465 174.600 -0.063 0.000 1.014 74 S CA 0.442 58.578 58.200 -0.107 0.000 0.965 74 S CB -0.501 62.633 63.200 -0.110 0.000 0.785 74 S HN 0.582 nan 8.310 nan 0.000 0.495 75 R N 0.567 121.017 120.500 -0.084 0.000 2.096 75 R HA 0.002 4.317 4.340 -0.042 0.000 0.235 75 R C 2.258 178.529 176.300 -0.048 0.000 1.127 75 R CA 1.490 57.566 56.100 -0.041 0.000 0.968 75 R CB -0.743 29.532 30.300 -0.041 0.000 0.861 75 R HN 0.377 nan 8.270 nan 0.000 0.440 76 V N 1.464 121.338 119.914 -0.066 0.000 2.358 76 V HA -0.219 3.876 4.120 -0.042 0.000 0.246 76 V C 1.542 177.574 176.094 -0.104 0.000 1.047 76 V CA 1.847 64.102 62.300 -0.075 0.000 1.035 76 V CB -0.424 31.359 31.823 -0.067 0.000 0.658 76 V HN 0.247 nan 8.190 nan 0.000 0.452 77 D N 0.291 120.634 120.400 -0.096 0.000 2.117 77 D HA -0.140 4.475 4.640 -0.042 0.000 0.197 77 D C 2.147 178.348 176.300 -0.165 0.000 0.987 77 D CA 1.178 55.095 54.000 -0.138 0.000 0.829 77 D CB -0.295 40.453 40.800 -0.086 0.000 0.961 77 D HN 0.337 nan 8.370 nan 0.000 0.460 78 L N 0.458 121.637 121.223 -0.072 0.000 2.042 78 L HA -0.168 4.147 4.340 -0.042 0.000 0.210 78 L C 2.641 179.462 176.870 -0.080 0.000 1.076 78 L CA 1.276 56.103 54.840 -0.021 0.000 0.749 78 L CB -0.221 41.873 42.059 0.058 0.000 0.893 78 L HN -0.043 nan 8.230 nan 0.000 0.432 79 R N -0.933 119.511 120.500 -0.093 0.000 2.075 79 R HA -0.111 4.204 4.340 -0.042 0.000 0.232 79 R C 2.283 178.464 176.300 -0.198 0.000 1.126 79 R CA 1.794 57.828 56.100 -0.109 0.000 0.963 79 R CB -0.686 29.566 30.300 -0.080 0.000 0.858 79 R HN 0.341 nan 8.270 nan 0.000 0.435 80 T N 1.137 115.519 114.554 -0.286 0.000 2.720 80 T HA -0.161 4.163 4.350 -0.042 0.000 0.268 80 T C 1.961 176.226 174.700 -0.725 0.000 1.037 80 T CA 1.509 63.298 62.100 -0.518 0.000 1.144 80 T CB -0.256 68.263 68.868 -0.581 0.000 0.864 80 T HN 0.382 nan 8.240 nan 0.000 0.444 81 A N 1.369 123.836 122.820 -0.589 0.000 1.883 81 A HA -0.022 4.272 4.320 -0.042 0.000 0.217 81 A C 2.344 179.766 177.584 -0.270 0.000 1.186 81 A CA 1.223 52.915 52.037 -0.575 0.000 0.624 81 A CB -0.977 17.407 19.000 -1.026 0.000 0.822 81 A HN 0.454 nan 8.150 nan 0.000 0.444 82 L N -1.103 119.996 121.223 -0.207 0.000 2.043 82 L HA -0.254 4.061 4.340 -0.042 0.000 0.212 82 L C 2.893 179.745 176.870 -0.029 0.000 1.075 82 L CA 2.179 56.965 54.840 -0.090 0.000 0.752 82 L CB -0.477 41.529 42.059 -0.088 0.000 0.891 82 L HN 0.543 nan 8.230 nan 0.000 0.432 83 R N -1.116 119.332 120.500 -0.088 0.000 2.066 83 R HA -0.202 4.113 4.340 -0.042 0.000 0.232 83 R C 2.462 178.799 176.300 0.063 0.000 1.131 83 R CA 1.458 57.542 56.100 -0.027 0.000 0.955 83 R CB -0.259 30.009 30.300 -0.053 0.000 0.851 83 R HN 0.181 nan 8.270 nan 0.000 0.432 84 Y N -0.285 119.930 120.300 -0.142 0.000 2.165 84 Y HA -0.219 4.305 4.550 -0.042 0.000 0.286 84 Y C 1.894 177.622 175.900 -0.286 0.000 1.155 84 Y CA 0.916 58.867 58.100 -0.248 0.000 1.164 84 Y CB -0.909 37.320 38.460 -0.385 0.000 0.978 84 Y HN 0.148 nan 8.280 nan 0.000 0.513 85 Y N -0.032 120.320 120.300 0.087 0.000 2.583 85 Y HA -0.007 4.517 4.550 -0.043 0.000 0.293 85 Y C 1.172 177.096 175.900 0.041 0.000 1.157 85 Y CA 0.373 58.508 58.100 0.057 0.000 1.315 85 Y CB -0.603 37.895 38.460 0.064 0.000 1.021 85 Y HN 0.129 nan 8.280 nan 0.000 0.536 86 N N 1.450 120.231 118.700 0.136 0.000 2.714 86 N HA -0.253 4.462 4.740 -0.042 0.000 0.252 86 N C -0.761 174.809 175.510 0.099 0.000 1.014 86 N CA 0.537 53.641 53.050 0.090 0.000 0.735 86 N CB -0.980 37.544 38.487 0.063 0.000 0.924 86 N HN 0.478 nan 8.380 nan 0.000 0.540 87 Q N -0.103 119.762 119.800 0.108 0.000 2.259 87 Q HA 0.344 4.659 4.340 -0.042 0.000 0.246 87 Q C 0.447 176.490 176.000 0.072 0.000 0.920 87 Q CA -0.264 55.596 55.803 0.095 0.000 0.895 87 Q CB 0.858 29.641 28.738 0.076 0.000 1.220 87 Q HN 0.550 nan 8.270 nan 0.000 0.439 88 S N 0.700 116.448 115.700 0.080 0.000 2.573 88 S HA 0.384 4.829 4.470 -0.042 0.000 0.277 88 S C 0.027 174.678 174.600 0.084 0.000 1.346 88 S CA -0.667 57.574 58.200 0.068 0.000 1.034 88 S CB 0.847 64.082 63.200 0.059 0.000 0.879 88 S HN 0.650 nan 8.310 nan 0.000 0.528 89 A N 1.381 124.238 122.820 0.061 0.000 2.287 89 A HA 0.692 4.987 4.320 -0.042 0.000 0.273 89 A C 1.400 179.022 177.584 0.062 0.000 1.091 89 A CA -0.175 51.900 52.037 0.062 0.000 0.817 89 A CB -0.686 18.336 19.000 0.037 0.000 1.069 89 A HN 2.401 nan 8.150 nan 0.000 0.492 90 G N -0.828 108.007 108.800 0.059 0.000 2.194 90 G HA2 0.067 4.002 3.960 -0.042 0.000 0.236 90 G HA3 0.067 4.002 3.960 -0.042 0.000 0.236 90 G C 0.739 175.643 174.900 0.007 0.000 0.987 90 G CA 0.438 45.553 45.100 0.025 0.000 0.635 90 G HN 1.868 nan 8.290 nan 0.000 0.520 91 G N -0.268 108.559 108.800 0.044 0.000 2.462 91 G HA2 0.609 4.543 3.960 -0.042 0.000 0.319 91 G HA3 0.609 4.543 3.960 -0.042 0.000 0.319 91 G C 0.091 174.917 174.900 -0.124 0.000 1.171 91 G CA 0.735 45.789 45.100 -0.076 0.000 0.920 91 G HN 1.019 nan 8.290 nan 0.000 0.499 92 S N -0.221 115.333 115.700 -0.244 0.000 2.545 92 S HA 0.457 4.902 4.470 -0.042 0.000 0.275 92 S C -0.384 173.932 174.600 -0.473 0.000 1.299 92 S CA -0.555 57.517 58.200 -0.213 0.000 1.048 92 S CB 0.037 63.144 63.200 -0.157 0.000 0.938 92 S HN 0.554 nan 8.310 nan 0.000 0.496 93 H N 1.160 120.194 119.070 -0.061 0.000 2.946 93 H HA 0.490 5.021 4.556 -0.042 0.000 0.365 93 H C -0.449 174.824 175.328 -0.092 0.000 1.197 93 H CA -0.646 55.318 56.048 -0.139 0.000 1.131 93 H CB 1.818 31.517 29.762 -0.104 0.000 1.849 93 H HN 0.717 nan 8.280 nan 0.000 0.555 94 T N -0.492 114.034 114.554 -0.047 0.000 2.876 94 T HA 0.680 5.005 4.350 -0.042 0.000 0.289 94 T C -0.285 174.454 174.700 0.066 0.000 1.014 94 T CA -0.768 61.340 62.100 0.014 0.000 0.986 94 T CB 1.146 70.004 68.868 -0.015 0.000 1.021 94 T HN 0.365 nan 8.240 nan 0.000 0.458 95 I N 2.028 122.685 120.570 0.145 0.000 2.465 95 I HA 0.415 4.559 4.170 -0.042 0.000 0.291 95 I C -0.221 175.988 176.117 0.153 0.000 1.014 95 I CA -0.757 60.645 61.300 0.171 0.000 1.093 95 I CB 2.156 40.248 38.000 0.154 0.000 1.267 95 I HN 0.642 nan 8.210 nan 0.000 0.431 96 Q N 5.665 125.555 119.800 0.149 0.000 2.387 96 Q HA 0.697 5.012 4.340 -0.042 0.000 0.273 96 Q C -1.194 174.906 176.000 0.168 0.000 1.089 96 Q CA -0.981 54.915 55.803 0.156 0.000 0.824 96 Q CB 3.147 31.971 28.738 0.143 0.000 1.367 96 Q HN 0.503 nan 8.270 nan 0.000 0.443 97 R N 0.910 121.513 120.500 0.171 0.000 2.771 97 R HA 0.652 4.967 4.340 -0.042 0.000 0.274 97 R C -1.105 175.263 176.300 0.114 0.000 0.987 97 R CA -0.597 55.605 56.100 0.171 0.000 0.908 97 R CB 2.042 32.456 30.300 0.190 0.000 1.213 97 R HN 0.464 nan 8.270 nan 0.000 0.468 98 M N 1.748 121.400 119.600 0.087 0.000 2.327 98 M HA 0.513 4.968 4.480 -0.042 0.000 0.298 98 M C -0.837 175.541 176.300 0.130 0.000 1.065 98 M CA -0.635 54.652 55.300 -0.021 0.000 0.916 98 M CB 2.880 35.369 32.600 -0.185 0.000 1.630 98 M HN 0.469 nan 8.290 nan 0.000 0.442 99 R N 1.352 121.887 120.500 0.058 0.000 2.651 99 R HA 0.889 5.204 4.340 -0.042 0.000 0.278 99 R C -1.203 174.963 176.300 -0.222 0.000 1.010 99 R CA -0.382 55.657 56.100 -0.101 0.000 0.896 99 R CB 2.456 32.798 30.300 0.070 0.000 1.211 99 R HN 0.924 nan 8.270 nan 0.000 0.456 100 G N 0.993 109.408 108.800 -0.642 0.000 2.322 100 G HA2 0.375 4.310 3.960 -0.042 0.000 0.295 100 G HA3 0.375 4.310 3.960 -0.042 0.000 0.295 100 G C -1.589 173.136 174.900 -0.291 0.000 1.369 100 G CA -0.328 44.597 45.100 -0.291 0.000 0.821 100 G HN 0.953 nan 8.290 nan 0.000 0.536 101 c N -1.112 117.498 118.600 0.018 0.000 2.626 101 c HA 0.896 5.441 4.570 -0.042 0.000 0.310 101 c C -0.648 173.541 174.090 0.165 0.000 1.191 101 c CA -1.156 55.217 56.329 0.073 0.000 1.517 101 c CB 1.950 44.475 42.510 0.026 0.000 2.102 101 c HN 0.756 nan 8.230 nan 0.000 0.479 102 E N 1.389 121.691 120.200 0.170 0.000 2.145 102 E HA 0.540 4.865 4.350 -0.042 0.000 0.270 102 E C -1.112 175.548 176.600 0.099 0.000 0.906 102 E CA -0.075 56.416 56.400 0.152 0.000 0.761 102 E CB 1.981 31.771 29.700 0.150 0.000 1.116 102 E HN 0.943 nan 8.360 nan 0.000 0.408 103 V N 2.607 122.578 119.914 0.095 0.000 2.540 103 V HA 0.828 4.923 4.120 -0.042 0.000 0.302 103 V C 0.189 176.315 176.094 0.053 0.000 1.035 103 V CA -0.261 62.080 62.300 0.069 0.000 0.873 103 V CB 1.506 33.365 31.823 0.059 0.000 0.992 103 V HN 0.598 nan 8.190 nan 0.000 0.428 104 G N 3.733 112.550 108.800 0.028 0.000 2.651 104 G HA2 0.339 4.274 3.960 -0.042 0.000 0.260 104 G HA3 0.339 4.274 3.960 -0.042 0.000 0.260 104 G C 0.997 175.908 174.900 0.020 0.000 1.216 104 G CA 0.099 45.203 45.100 0.007 0.000 0.913 104 G HN 1.631 nan 8.290 nan 0.000 0.535 105 S N -0.793 114.910 115.700 0.004 0.000 2.507 105 S HA -0.114 4.331 4.470 -0.042 0.000 0.235 105 S C 1.213 175.823 174.600 0.017 0.000 0.988 105 S CA 1.289 59.502 58.200 0.022 0.000 0.944 105 S CB -0.034 63.168 63.200 0.004 0.000 0.762 105 S HN 0.677 nan 8.310 nan 0.000 0.526 106 D N 0.154 120.559 120.400 0.008 0.000 2.342 106 D HA 0.274 4.889 4.640 -0.042 0.000 0.221 106 D C 1.322 177.623 176.300 0.002 0.000 1.101 106 D CA 0.348 54.349 54.000 0.002 0.000 0.837 106 D CB -0.590 40.209 40.800 -0.003 0.000 0.938 106 D HN 0.455 nan 8.370 nan 0.000 0.508 107 G N 0.612 109.418 108.800 0.010 0.000 2.184 107 G HA2 -0.366 3.568 3.960 -0.042 0.000 0.264 107 G HA3 -0.366 3.568 3.960 -0.042 0.000 0.264 107 G C 0.404 175.305 174.900 0.002 0.000 0.975 107 G CA 0.166 45.269 45.100 0.004 0.000 0.642 107 G HN 0.600 nan 8.290 nan 0.000 0.536 108 R N -0.067 120.435 120.500 0.004 0.000 2.490 108 R HA 0.590 4.904 4.340 -0.042 0.000 0.280 108 R C 0.417 176.724 176.300 0.010 0.000 1.077 108 R CA -0.736 55.365 56.100 0.003 0.000 1.065 108 R CB 0.362 30.663 30.300 0.001 0.000 1.003 108 R HN 0.362 nan 8.270 nan 0.000 0.470 109 L N 5.846 127.074 121.223 0.008 0.000 2.385 109 L HA 0.154 4.469 4.340 -0.042 0.000 0.281 109 L C 0.117 177.002 176.870 0.025 0.000 1.106 109 L CA 0.602 55.453 54.840 0.018 0.000 0.856 109 L CB 0.433 42.498 42.059 0.009 0.000 1.186 109 L HN 0.859 nan 8.230 nan 0.000 0.453 110 L N 4.137 125.382 121.223 0.037 0.000 2.162 110 L HA 0.219 4.534 4.340 -0.042 0.000 0.205 110 L C 0.990 177.890 176.870 0.051 0.000 1.086 110 L CA 0.383 55.244 54.840 0.035 0.000 0.778 110 L CB -0.115 41.963 42.059 0.032 0.000 0.928 110 L HN 0.618 nan 8.230 nan 0.000 0.446 111 R N -0.189 120.361 120.500 0.084 0.000 2.515 111 R HA 0.444 4.759 4.340 -0.042 0.000 0.278 111 R C -1.270 175.135 176.300 0.175 0.000 1.107 111 R CA -0.321 55.852 56.100 0.122 0.000 0.945 111 R CB 1.811 32.190 30.300 0.131 0.000 1.219 111 R HN 0.020 nan 8.270 nan 0.000 0.434 112 G N 3.535 112.425 108.800 0.149 0.000 2.470 112 G HA2 0.579 4.514 3.960 -0.042 0.000 0.320 112 G HA3 0.579 4.514 3.960 -0.042 0.000 0.320 112 G C -1.546 173.472 174.900 0.197 0.000 1.245 112 G CA -0.465 44.706 45.100 0.118 0.000 0.935 112 G HN 0.550 nan 8.290 nan 0.000 0.476 113 Y N -0.880 119.475 120.300 0.091 0.000 2.588 113 Y HA 0.802 5.325 4.550 -0.044 0.000 0.343 113 Y C -0.766 175.218 175.900 0.141 0.000 1.065 113 Y CA -1.471 56.685 58.100 0.093 0.000 1.038 113 Y CB 1.961 40.469 38.460 0.079 0.000 1.297 113 Y HN 0.483 nan 8.280 nan 0.000 0.467 114 Q N 2.343 122.332 119.800 0.316 0.000 2.334 114 Q HA 0.360 4.675 4.340 -0.042 0.000 0.249 114 Q C -1.971 174.287 176.000 0.430 0.000 0.909 114 Q CA -0.475 55.515 55.803 0.311 0.000 0.823 114 Q CB 2.235 31.146 28.738 0.289 0.000 1.353 114 Q HN 0.995 nan 8.270 nan 0.000 0.433 115 Q N 1.304 121.334 119.800 0.382 0.000 2.413 115 Q HA 0.775 5.090 4.340 -0.042 0.000 0.276 115 Q C -1.273 174.915 176.000 0.315 0.000 1.099 115 Q CA -0.865 55.147 55.803 0.347 0.000 0.814 115 Q CB 3.111 32.005 28.738 0.259 0.000 1.379 115 Q HN 0.377 nan 8.270 nan 0.000 0.436 116 V N 0.412 120.523 119.914 0.328 0.000 2.841 116 V HA 0.877 4.972 4.120 -0.042 0.000 0.310 116 V C -1.211 175.063 176.094 0.301 0.000 1.090 116 V CA -0.778 61.704 62.300 0.303 0.000 0.930 116 V CB 1.908 33.943 31.823 0.353 0.000 1.014 116 V HN 0.849 nan 8.190 nan 0.000 0.425 117 A N 3.025 125.988 122.820 0.238 0.000 2.386 117 A HA 0.846 5.141 4.320 -0.042 0.000 0.311 117 A C -1.884 175.838 177.584 0.231 0.000 1.068 117 A CA -0.537 51.646 52.037 0.242 0.000 0.743 117 A CB 1.494 20.596 19.000 0.171 0.000 1.258 117 A HN 0.907 nan 8.150 nan 0.000 0.429 118 Y N 1.446 121.804 120.300 0.098 0.000 2.352 118 Y HA 0.421 4.946 4.550 -0.043 0.000 0.339 118 Y C -0.037 175.879 175.900 0.025 0.000 0.992 118 Y CA -0.738 57.370 58.100 0.014 0.000 1.100 118 Y CB 1.119 39.571 38.460 -0.014 0.000 1.192 118 Y HN 0.893 nan 8.280 nan 0.000 0.458 119 D N 4.337 124.420 120.400 -0.529 0.000 2.737 119 D HA -0.199 4.416 4.640 -0.042 0.000 0.233 119 D C 1.161 177.377 176.300 -0.141 0.000 1.155 119 D CA 1.899 55.671 54.000 -0.381 0.000 0.667 119 D CB -1.181 39.320 40.800 -0.498 0.000 1.060 119 D HN 1.231 nan 8.370 nan 0.000 0.427 120 G N -0.829 107.941 108.800 -0.051 0.000 2.162 120 G HA2 -0.357 3.578 3.960 -0.042 0.000 0.260 120 G HA3 -0.357 3.578 3.960 -0.042 0.000 0.260 120 G C 0.142 175.067 174.900 0.041 0.000 0.976 120 G CA 0.448 45.553 45.100 0.009 0.000 0.655 120 G HN 0.418 nan 8.290 nan 0.000 0.533 121 R N 0.655 121.195 120.500 0.065 0.000 2.637 121 R HA 0.450 4.764 4.340 -0.042 0.000 0.291 121 R C -0.649 175.754 176.300 0.172 0.000 0.963 121 R CA -1.254 54.908 56.100 0.102 0.000 0.901 121 R CB 0.659 31.014 30.300 0.093 0.000 1.160 121 R HN 0.121 nan 8.270 nan 0.000 0.457 122 D N 1.827 122.319 120.400 0.153 0.000 2.658 122 D HA -0.141 4.474 4.640 -0.042 0.000 0.230 122 D C 0.397 176.851 176.300 0.256 0.000 1.118 122 D CA 0.778 54.890 54.000 0.185 0.000 0.848 122 D CB 0.421 41.300 40.800 0.131 0.000 1.160 122 D HN 0.535 nan 8.370 nan 0.000 0.497 123 Y N 3.059 123.448 120.300 0.147 0.000 2.583 123 Y HA 0.374 4.898 4.550 -0.043 0.000 0.270 123 Y C 0.341 176.297 175.900 0.092 0.000 1.113 123 Y CA 0.113 58.300 58.100 0.145 0.000 1.307 123 Y CB 0.637 39.197 38.460 0.166 0.000 1.369 123 Y HN 0.430 nan 8.280 nan 0.000 0.506 124 I N 0.352 121.064 120.570 0.238 0.000 2.994 124 I HA 0.673 4.817 4.170 -0.042 0.000 0.306 124 I C -1.851 174.470 176.117 0.341 0.000 1.195 124 I CA -1.124 60.263 61.300 0.145 0.000 1.001 124 I CB 2.277 40.245 38.000 -0.052 0.000 1.244 124 I HN 0.153 nan 8.210 nan 0.000 0.437 125 A N 5.062 128.147 122.820 0.442 0.000 2.540 125 A HA 0.555 4.850 4.320 -0.042 0.000 0.297 125 A C -1.870 176.034 177.584 0.533 0.000 1.056 125 A CA -0.477 51.843 52.037 0.472 0.000 0.700 125 A CB 1.438 20.600 19.000 0.270 0.000 1.280 125 A HN 0.589 nan 8.150 nan 0.000 0.398 126 L N 2.433 123.898 121.223 0.403 0.000 2.410 126 L HA 0.284 4.599 4.340 -0.042 0.000 0.273 126 L C 0.115 176.960 176.870 -0.041 0.000 1.144 126 L CA 0.041 54.800 54.840 -0.137 0.000 0.863 126 L CB -0.085 41.813 42.059 -0.269 0.000 1.140 126 L HN 0.701 nan 8.230 nan 0.000 0.463 127 N N 3.627 122.260 118.700 -0.112 0.000 2.399 127 N HA 0.025 4.740 4.740 -0.042 0.000 0.250 127 N C 0.810 176.294 175.510 -0.044 0.000 1.272 127 N CA -0.201 52.826 53.050 -0.038 0.000 0.928 127 N CB 0.402 38.866 38.487 -0.038 0.000 1.158 127 N HN 0.603 nan 8.380 nan 0.000 0.463 128 E N 0.078 120.272 120.200 -0.009 0.000 2.219 128 E HA -0.222 4.103 4.350 -0.042 0.000 0.198 128 E C 0.441 177.028 176.600 -0.021 0.000 0.998 128 E CA 1.205 57.605 56.400 0.000 0.000 0.818 128 E CB -0.091 29.614 29.700 0.007 0.000 0.741 128 E HN 0.577 nan 8.360 nan 0.000 0.477 129 D N 0.675 121.050 120.400 -0.042 0.000 2.363 129 D HA -0.129 4.485 4.640 -0.042 0.000 0.226 129 D C 0.994 177.248 176.300 -0.077 0.000 1.020 129 D CA 0.223 54.193 54.000 -0.050 0.000 0.892 129 D CB -0.361 40.410 40.800 -0.048 0.000 0.900 129 D HN 0.216 nan 8.370 nan 0.000 0.531 130 L N -1.465 119.692 121.223 -0.110 0.000 4.179 130 L HA -0.309 4.006 4.340 -0.042 0.000 0.418 130 L C 1.078 177.832 176.870 -0.194 0.000 1.168 130 L CA 1.096 55.847 54.840 -0.148 0.000 0.972 130 L CB -1.608 40.404 42.059 -0.079 0.000 2.005 130 L HN 0.234 nan 8.230 nan 0.000 0.935 131 K N -1.111 119.163 120.400 -0.210 0.000 2.511 131 K HA 0.198 4.493 4.320 -0.042 0.000 0.206 131 K C 0.904 177.344 176.600 -0.267 0.000 1.333 131 K CA 0.952 57.122 56.287 -0.195 0.000 0.957 131 K CB 1.092 33.535 32.500 -0.094 0.000 1.172 131 K HN 0.462 nan 8.250 nan 0.000 0.547 132 T N -1.575 112.806 114.554 -0.288 0.000 2.942 132 T HA 0.555 4.880 4.350 -0.042 0.000 0.289 132 T C -1.105 173.392 174.700 -0.338 0.000 1.044 132 T CA -0.799 61.164 62.100 -0.230 0.000 1.023 132 T CB 1.318 70.158 68.868 -0.046 0.000 1.123 132 T HN 0.116 nan 8.240 nan 0.000 0.512 133 W N 0.286 121.644 121.300 0.096 0.000 2.606 133 W HA 0.548 5.184 4.660 -0.040 0.000 0.332 133 W C -0.289 176.268 176.519 0.063 0.000 1.052 133 W CA -0.767 56.646 57.345 0.114 0.000 1.223 133 W CB 2.065 31.616 29.460 0.151 0.000 1.383 133 W HN 0.576 nan 8.180 nan 0.000 0.524 134 T N 2.865 117.603 114.554 0.307 0.000 2.756 134 T HA 0.572 4.897 4.350 -0.042 0.000 0.290 134 T C -0.129 174.647 174.700 0.127 0.000 0.985 134 T CA -0.416 61.787 62.100 0.171 0.000 0.955 134 T CB 0.572 69.512 68.868 0.119 0.000 0.930 134 T HN 0.469 nan 8.240 nan 0.000 0.451 135 A N 2.336 125.176 122.820 0.034 0.000 2.290 135 A HA 0.723 5.018 4.320 -0.042 0.000 0.310 135 A C 1.306 178.833 177.584 -0.095 0.000 1.202 135 A CA -0.627 51.347 52.037 -0.105 0.000 0.837 135 A CB 0.482 19.375 19.000 -0.179 0.000 1.139 135 A HN 0.939 nan 8.150 nan 0.000 0.509 136 A N 2.103 124.849 122.820 -0.124 0.000 2.119 136 A HA 0.363 4.658 4.320 -0.042 0.000 0.216 136 A C 0.583 178.142 177.584 -0.042 0.000 1.152 136 A CA 1.535 53.546 52.037 -0.044 0.000 0.708 136 A CB -0.348 18.661 19.000 0.015 0.000 0.805 136 A HN 0.985 nan 8.150 nan 0.000 0.460 137 D N -4.689 115.647 120.400 -0.106 0.000 2.779 137 D HA 0.226 4.841 4.640 -0.042 0.000 0.331 137 D C 0.422 176.629 176.300 -0.155 0.000 1.331 137 D CA -0.618 53.341 54.000 -0.068 0.000 0.866 137 D CB -0.214 40.613 40.800 0.044 0.000 1.409 137 D HN -0.124 nan 8.370 nan 0.000 0.486 138 M N -0.006 119.511 119.600 -0.139 0.000 2.175 138 M HA 0.006 4.461 4.480 -0.042 0.000 0.264 138 M C 2.001 178.104 176.300 -0.328 0.000 1.063 138 M CA 2.008 57.187 55.300 -0.202 0.000 1.119 138 M CB -0.358 32.148 32.600 -0.157 0.000 1.377 138 M HN 0.626 nan 8.290 nan 0.000 0.415 139 A N 0.422 123.001 122.820 -0.401 0.000 1.865 139 A HA -0.163 4.132 4.320 -0.042 0.000 0.217 139 A C 2.298 179.583 177.584 -0.499 0.000 1.191 139 A CA 2.143 53.849 52.037 -0.551 0.000 0.623 139 A CB -1.128 17.301 19.000 -0.951 0.000 0.826 139 A HN 0.521 nan 8.150 nan 0.000 0.444 140 A N -0.582 121.863 122.820 -0.625 0.000 2.019 140 A HA -0.002 4.293 4.320 -0.042 0.000 0.219 140 A C 2.110 179.358 177.584 -0.560 0.000 1.164 140 A CA 1.367 52.831 52.037 -0.956 0.000 0.644 140 A CB -0.575 17.724 19.000 -1.169 0.000 0.805 140 A HN 0.498 nan 8.150 nan 0.000 0.449 141 L N -0.748 120.232 121.223 -0.404 0.000 2.131 141 L HA -0.195 4.120 4.340 -0.042 0.000 0.210 141 L C 2.377 179.063 176.870 -0.306 0.000 1.092 141 L CA 1.172 55.839 54.840 -0.289 0.000 0.759 141 L CB -0.542 41.386 42.059 -0.218 0.000 0.903 141 L HN 0.409 nan 8.230 nan 0.000 0.435 142 I N -0.682 119.629 120.570 -0.432 0.000 2.179 142 I HA -0.277 3.868 4.170 -0.042 0.000 0.242 142 I C 2.528 178.430 176.117 -0.358 0.000 1.088 142 I CA 1.492 62.514 61.300 -0.464 0.000 1.357 142 I CB -0.546 36.919 38.000 -0.892 0.000 1.051 142 I HN 0.186 nan 8.210 nan 0.000 0.409 143 T N 0.568 114.872 114.554 -0.416 0.000 2.684 143 T HA -0.256 4.069 4.350 -0.042 0.000 0.267 143 T C 1.923 176.184 174.700 -0.731 0.000 1.036 143 T CA 1.716 63.478 62.100 -0.563 0.000 1.148 143 T CB -0.215 68.303 68.868 -0.584 0.000 0.863 143 T HN 0.292 nan 8.240 nan 0.000 0.436 144 K N 0.075 120.144 120.400 -0.553 0.000 2.001 144 K HA -0.267 4.028 4.320 -0.042 0.000 0.214 144 K C 2.246 178.779 176.600 -0.111 0.000 1.050 144 K CA 2.160 58.236 56.287 -0.351 0.000 0.934 144 K CB -0.312 32.087 32.500 -0.167 0.000 0.718 144 K HN 0.491 nan 8.250 nan 0.000 0.443 145 H N 0.515 119.499 119.070 -0.143 0.000 2.352 145 H HA -0.120 4.411 4.556 -0.042 0.000 0.299 145 H C 2.065 177.382 175.328 -0.019 0.000 1.097 145 H CA 2.379 58.394 56.048 -0.056 0.000 1.311 145 H CB 0.035 29.747 29.762 -0.082 0.000 1.377 145 H HN 0.205 nan 8.280 nan 0.000 0.504 146 K N -0.621 119.787 120.400 0.012 0.000 2.097 146 K HA -0.171 4.124 4.320 -0.042 0.000 0.206 146 K C 1.530 178.210 176.600 0.133 0.000 1.049 146 K CA 1.505 57.816 56.287 0.040 0.000 0.933 146 K CB -0.192 32.338 32.500 0.050 0.000 0.717 146 K HN 0.367 nan 8.250 nan 0.000 0.442 147 W N 1.763 122.974 121.300 -0.148 0.000 2.443 147 W HA 0.045 4.679 4.660 -0.043 0.000 0.296 147 W C 1.907 178.422 176.519 -0.007 0.000 1.202 147 W CA 0.438 57.696 57.345 -0.145 0.000 1.312 147 W CB -0.670 28.521 29.460 -0.448 0.000 1.120 147 W HN 0.204 nan 8.180 nan 0.000 0.536 148 E N -0.064 120.269 120.200 0.223 0.000 2.033 148 E HA -0.267 4.058 4.350 -0.042 0.000 0.199 148 E C 2.092 178.715 176.600 0.039 0.000 1.011 148 E CA 1.615 58.112 56.400 0.161 0.000 0.815 148 E CB -0.456 29.293 29.700 0.083 0.000 0.755 148 E HN 0.205 nan 8.360 nan 0.000 0.451 149 Q N -0.404 119.335 119.800 -0.101 0.000 2.181 149 Q HA -0.130 4.185 4.340 -0.042 0.000 0.205 149 Q C 1.905 177.900 176.000 -0.008 0.000 0.980 149 Q CA 1.355 57.093 55.803 -0.108 0.000 0.862 149 Q CB -0.076 28.535 28.738 -0.212 0.000 0.905 149 Q HN 0.229 nan 8.270 nan 0.000 0.429 150 A N -0.479 122.366 122.820 0.041 0.000 2.251 150 A HA 0.338 4.632 4.320 -0.042 0.000 0.209 150 A C 1.384 178.993 177.584 0.042 0.000 1.187 150 A CA 0.792 52.856 52.037 0.045 0.000 0.823 150 A CB -0.067 18.970 19.000 0.061 0.000 0.846 150 A HN 0.414 nan 8.150 nan 0.000 0.486 151 G N -1.563 107.277 108.800 0.067 0.000 2.153 151 G HA2 -0.123 3.812 3.960 -0.042 0.000 0.252 151 G HA3 -0.123 3.812 3.960 -0.042 0.000 0.252 151 G C 1.127 176.071 174.900 0.074 0.000 0.994 151 G CA 0.921 46.061 45.100 0.067 0.000 0.698 151 G HN 1.365 nan 8.290 nan 0.000 0.521 152 A N 0.017 122.894 122.820 0.094 0.000 1.908 152 A HA 0.268 4.563 4.320 -0.042 0.000 0.218 152 A C 2.851 180.527 177.584 0.153 0.000 1.181 152 A CA 2.688 54.730 52.037 0.008 0.000 0.627 152 A CB -0.820 17.995 19.000 -0.308 0.000 0.818 152 A HN 1.872 nan 8.150 nan 0.000 0.445 153 A N -0.120 122.891 122.820 0.319 0.000 1.933 153 A HA -0.173 4.121 4.320 -0.042 0.000 0.218 153 A C 1.865 179.458 177.584 0.016 0.000 1.175 153 A CA 1.706 53.815 52.037 0.120 0.000 0.628 153 A CB -0.509 18.447 19.000 -0.073 0.000 0.814 153 A HN 0.670 nan 8.150 nan 0.000 0.444 154 E N -0.386 119.835 120.200 0.035 0.000 2.077 154 E HA -0.172 4.153 4.350 -0.042 0.000 0.193 154 E C 2.290 178.901 176.600 0.019 0.000 0.989 154 E CA 1.162 57.571 56.400 0.015 0.000 0.800 154 E CB -0.191 29.520 29.700 0.019 0.000 0.746 154 E HN 0.541 nan 8.360 nan 0.000 0.452 155 R N 0.846 121.356 120.500 0.017 0.000 2.081 155 R HA -0.125 4.190 4.340 -0.042 0.000 0.235 155 R C 1.899 178.224 176.300 0.041 0.000 1.131 155 R CA 1.326 57.434 56.100 0.013 0.000 0.960 155 R CB -0.151 30.135 30.300 -0.024 0.000 0.856 155 R HN 0.205 nan 8.270 nan 0.000 0.436 156 D N 0.211 120.633 120.400 0.036 0.000 2.097 156 D HA -0.175 4.440 4.640 -0.042 0.000 0.195 156 D C 1.913 178.272 176.300 0.099 0.000 0.989 156 D CA 1.082 55.127 54.000 0.076 0.000 0.827 156 D CB -0.100 40.737 40.800 0.063 0.000 0.966 156 D HN 0.161 nan 8.370 nan 0.000 0.456 157 R N 0.795 121.315 120.500 0.032 0.000 2.073 157 R HA -0.121 4.194 4.340 -0.042 0.000 0.234 157 R C 2.227 178.545 176.300 0.031 0.000 1.134 157 R CA 1.557 57.664 56.100 0.013 0.000 0.952 157 R CB -0.191 30.097 30.300 -0.019 0.000 0.850 157 R HN 0.064 nan 8.270 nan 0.000 0.433 158 A N 0.230 123.076 122.820 0.044 0.000 1.892 158 A HA -0.259 4.036 4.320 -0.042 0.000 0.218 158 A C 2.070 179.696 177.584 0.070 0.000 1.188 158 A CA 1.642 53.707 52.037 0.046 0.000 0.631 158 A CB -1.030 17.999 19.000 0.048 0.000 0.822 158 A HN 0.672 nan 8.150 nan 0.000 0.447 159 Y N 0.460 120.759 120.300 -0.001 0.000 2.145 159 Y HA -0.142 4.384 4.550 -0.041 0.000 0.286 159 Y C 1.940 177.856 175.900 0.027 0.000 1.145 159 Y CA 1.884 59.991 58.100 0.012 0.000 1.148 159 Y CB -0.394 38.062 38.460 -0.006 0.000 0.981 159 Y HN 0.203 nan 8.280 nan 0.000 0.507 160 L N 0.083 121.253 121.223 -0.089 0.000 2.083 160 L HA -0.203 4.111 4.340 -0.042 0.000 0.209 160 L C 2.279 179.056 176.870 -0.155 0.000 1.083 160 L CA 1.871 56.608 54.840 -0.171 0.000 0.752 160 L CB -0.493 41.560 42.059 -0.010 0.000 0.899 160 L HN 0.274 nan 8.230 nan 0.000 0.433 161 E N -0.652 119.495 120.200 -0.089 0.000 2.299 161 E HA -0.034 4.291 4.350 -0.042 0.000 0.193 161 E C 1.731 178.288 176.600 -0.072 0.000 0.998 161 E CA 0.588 56.952 56.400 -0.062 0.000 0.851 161 E CB 0.150 29.830 29.700 -0.032 0.000 0.795 161 E HN 0.540 nan 8.360 nan 0.000 0.492 162 G N 0.629 109.374 108.800 -0.092 0.000 2.529 162 G HA2 0.190 4.125 3.960 -0.042 0.000 0.220 162 G HA3 0.190 4.125 3.960 -0.042 0.000 0.220 162 G C 1.435 176.287 174.900 -0.080 0.000 1.976 162 G CA 0.374 45.435 45.100 -0.065 0.000 0.789 162 G HN 0.219 nan 8.290 nan 0.000 0.695 163 A N -0.237 122.550 122.820 -0.056 0.000 1.917 163 A HA -0.155 4.140 4.320 -0.042 0.000 0.219 163 A C 2.540 180.131 177.584 0.011 0.000 1.182 163 A CA 2.248 54.335 52.037 0.083 0.000 0.633 163 A CB -1.307 17.828 19.000 0.225 0.000 0.819 163 A HN 0.581 nan 8.150 nan 0.000 0.448 164 c N -1.124 117.237 118.600 -0.399 0.000 2.413 164 c HA -0.088 4.457 4.570 -0.042 0.000 0.277 164 c C 2.739 176.811 174.090 -0.030 0.000 1.228 164 c CA 1.443 57.609 56.329 -0.272 0.000 1.731 164 c CB -1.339 40.885 42.510 -0.476 0.000 2.042 164 c HN 0.439 nan 8.230 nan 0.000 0.468 165 V N 0.581 120.452 119.914 -0.072 0.000 2.358 165 V HA -0.191 3.904 4.120 -0.042 0.000 0.246 165 V C 2.361 178.423 176.094 -0.054 0.000 1.047 165 V CA 2.394 64.673 62.300 -0.036 0.000 1.035 165 V CB -0.795 30.999 31.823 -0.047 0.000 0.658 165 V HN 0.605 nan 8.190 nan 0.000 0.452 166 E N -1.173 118.975 120.200 -0.086 0.000 2.072 166 E HA -0.232 4.093 4.350 -0.042 0.000 0.191 166 E C 2.040 178.450 176.600 -0.318 0.000 0.985 166 E CA 1.691 57.971 56.400 -0.201 0.000 0.801 166 E CB -0.207 29.351 29.700 -0.237 0.000 0.750 166 E HN 0.708 nan 8.360 nan 0.000 0.452 167 W N 0.670 121.847 121.300 -0.205 0.000 2.418 167 W HA -0.075 4.559 4.660 -0.045 0.000 0.292 167 W C 2.151 178.357 176.519 -0.522 0.000 1.213 167 W CA 0.121 57.211 57.345 -0.426 0.000 1.283 167 W CB -0.353 28.925 29.460 -0.303 0.000 1.119 167 W HN 0.119 nan 8.180 nan 0.000 0.542 168 L N 1.353 122.595 121.223 0.032 0.000 2.013 168 L HA -0.220 4.095 4.340 -0.042 0.000 0.212 168 L C 2.511 179.344 176.870 -0.062 0.000 1.073 168 L CA 2.091 56.978 54.840 0.077 0.000 0.753 168 L CB -1.042 41.080 42.059 0.106 0.000 0.890 168 L HN 0.012 nan 8.230 nan 0.000 0.432 169 R N -0.808 119.620 120.500 -0.120 0.000 2.096 169 R HA -0.265 4.050 4.340 -0.042 0.000 0.240 169 R C 2.509 178.686 176.300 -0.205 0.000 1.139 169 R CA 1.905 57.909 56.100 -0.160 0.000 0.952 169 R CB -0.291 29.912 30.300 -0.162 0.000 0.854 169 R HN 0.347 nan 8.270 nan 0.000 0.436 170 R N -0.353 119.970 120.500 -0.296 0.000 2.081 170 R HA -0.146 4.169 4.340 -0.042 0.000 0.235 170 R C 1.896 178.111 176.300 -0.142 0.000 1.131 170 R CA 1.769 57.692 56.100 -0.295 0.000 0.960 170 R CB -0.746 29.255 30.300 -0.499 0.000 0.856 170 R HN 0.316 nan 8.270 nan 0.000 0.436 171 Y N 0.351 120.638 120.300 -0.023 0.000 2.242 171 Y HA -0.051 4.472 4.550 -0.045 0.000 0.291 171 Y C 2.030 177.692 175.900 -0.397 0.000 1.137 171 Y CA 0.894 58.925 58.100 -0.114 0.000 1.181 171 Y CB -0.568 37.803 38.460 -0.149 0.000 0.989 171 Y HN 0.004 nan 8.280 nan 0.000 0.527 172 L N -0.247 120.859 121.223 -0.195 0.000 2.056 172 L HA -0.192 4.123 4.340 -0.042 0.000 0.207 172 L C 2.273 178.966 176.870 -0.294 0.000 1.078 172 L CA 1.398 56.045 54.840 -0.322 0.000 0.749 172 L CB -0.517 41.337 42.059 -0.341 0.000 0.901 172 L HN 0.224 nan 8.230 nan 0.000 0.433 173 E N 0.282 120.357 120.200 -0.209 0.000 2.038 173 E HA -0.251 4.074 4.350 -0.042 0.000 0.195 173 E C 2.326 178.825 176.600 -0.168 0.000 1.000 173 E CA 1.305 57.608 56.400 -0.162 0.000 0.803 173 E CB -0.284 29.342 29.700 -0.123 0.000 0.750 173 E HN 0.433 nan 8.360 nan 0.000 0.448 174 L N -0.095 121.043 121.223 -0.142 0.000 2.079 174 L HA -0.128 4.187 4.340 -0.042 0.000 0.210 174 L C 2.196 178.906 176.870 -0.267 0.000 1.081 174 L CA 1.270 56.074 54.840 -0.061 0.000 0.752 174 L CB -0.274 41.908 42.059 0.206 0.000 0.896 174 L HN 0.216 nan 8.230 nan 0.000 0.433 175 G N -1.958 106.358 108.800 -0.807 0.000 3.453 175 G HA2 -0.058 3.877 3.960 -0.042 0.000 0.263 175 G HA3 -0.058 3.877 3.960 -0.042 0.000 0.263 175 G C 0.899 175.370 174.900 -0.714 0.000 1.060 175 G CA -0.048 44.190 45.100 -1.436 0.000 0.793 175 G HN 0.232 nan 8.290 nan 0.000 0.532 176 N N 1.683 120.135 118.700 -0.414 0.000 2.060 176 N HA -0.218 4.497 4.740 -0.042 0.000 0.195 176 N C 2.422 177.841 175.510 -0.152 0.000 1.028 176 N CA 2.203 55.108 53.050 -0.242 0.000 0.861 176 N CB -0.093 38.298 38.487 -0.159 0.000 1.029 176 N HN 0.230 nan 8.380 nan 0.000 0.428 177 A N -1.313 121.435 122.820 -0.120 0.000 1.940 177 A HA -0.136 4.159 4.320 -0.042 0.000 0.219 177 A C 2.302 179.865 177.584 -0.036 0.000 1.176 177 A CA 2.212 54.219 52.037 -0.049 0.000 0.631 177 A CB -0.973 18.014 19.000 -0.022 0.000 0.814 177 A HN 0.477 nan 8.150 nan 0.000 0.446 178 T N -0.337 114.180 114.554 -0.062 0.000 2.953 178 T HA 0.125 4.450 4.350 -0.042 0.000 0.247 178 T C 1.823 176.503 174.700 -0.034 0.000 1.029 178 T CA 0.958 63.037 62.100 -0.035 0.000 1.144 178 T CB -0.278 68.634 68.868 0.074 0.000 0.870 178 T HN 0.308 nan 8.240 nan 0.000 0.446 179 L N 0.753 121.947 121.223 -0.049 0.000 2.083 179 L HA 0.059 4.374 4.340 -0.042 0.000 0.209 179 L C 1.731 178.729 176.870 0.213 0.000 1.083 179 L CA 1.179 56.067 54.840 0.080 0.000 0.752 179 L CB -0.360 41.650 42.059 -0.082 0.000 0.899 179 L HN 0.225 nan 8.230 nan 0.000 0.433 180 L N -0.140 121.150 121.223 0.113 0.000 2.818 180 L HA 0.161 4.476 4.340 -0.042 0.000 0.243 180 L C 1.039 178.020 176.870 0.185 0.000 1.185 180 L CA -0.357 54.581 54.840 0.163 0.000 0.988 180 L CB -0.333 41.775 42.059 0.081 0.000 1.292 180 L HN 0.292 nan 8.230 nan 0.000 0.519 181 R N 0.536 121.156 120.500 0.200 0.000 2.726 181 R HA 0.359 4.674 4.340 -0.042 0.000 0.272 181 R C -0.154 176.351 176.300 0.340 0.000 1.097 181 R CA -0.132 56.082 56.100 0.190 0.000 1.198 181 R CB 0.257 30.613 30.300 0.094 0.000 1.114 181 R HN 0.020 nan 8.270 nan 0.000 0.550 182 T N -1.305 113.419 114.554 0.284 0.000 2.861 182 T HA 0.318 4.643 4.350 -0.042 0.000 0.287 182 T C -1.123 173.765 174.700 0.313 0.000 1.003 182 T CA -1.109 61.213 62.100 0.369 0.000 0.977 182 T CB 1.740 70.780 68.868 0.286 0.000 0.996 182 T HN 0.544 nan 8.240 nan 0.000 0.448 183 D N 2.858 123.481 120.400 0.372 0.000 2.303 183 D HA 0.378 4.992 4.640 -0.042 0.000 0.236 183 D C 0.359 176.781 176.300 0.204 0.000 1.068 183 D CA -0.273 53.873 54.000 0.244 0.000 0.830 183 D CB 1.847 42.776 40.800 0.215 0.000 1.109 183 D HN 0.772 nan 8.370 nan 0.000 0.496 184 S N 2.305 118.089 115.700 0.140 0.000 2.572 184 S HA 0.357 4.801 4.470 -0.042 0.000 0.279 184 S C -2.352 172.268 174.600 0.033 0.000 1.341 184 S CA -1.104 57.131 58.200 0.058 0.000 1.043 184 S CB 0.788 64.039 63.200 0.085 0.000 0.887 184 S HN 0.208 nan 8.310 nan 0.000 0.516 185 P HA 0.244 nan 4.420 nan 0.000 0.276 185 P C -0.988 176.374 177.300 0.103 0.000 1.235 185 P CA -0.435 62.718 63.100 0.089 0.000 0.772 185 P CB 0.380 32.022 31.700 -0.096 0.000 0.871 186 K N 2.077 122.576 120.400 0.164 0.000 2.276 186 K HA 0.561 4.856 4.320 -0.042 0.000 0.285 186 K C 0.083 176.809 176.600 0.210 0.000 1.062 186 K CA -0.399 55.978 56.287 0.150 0.000 0.918 186 K CB 0.924 33.507 32.500 0.138 0.000 1.055 186 K HN 0.481 nan 8.250 nan 0.000 0.477 187 A N 3.768 126.691 122.820 0.172 0.000 2.355 187 A HA 0.586 4.880 4.320 -0.042 0.000 0.324 187 A C -0.897 176.840 177.584 0.255 0.000 1.117 187 A CA -0.656 51.490 52.037 0.182 0.000 0.785 187 A CB 0.760 19.797 19.000 0.062 0.000 1.254 187 A HN 0.938 nan 8.150 nan 0.000 0.453 188 H N -1.102 118.086 119.070 0.197 0.000 2.981 188 H HA 0.695 5.226 4.556 -0.042 0.000 0.327 188 H C -2.171 173.349 175.328 0.320 0.000 1.342 188 H CA -0.887 55.273 56.048 0.186 0.000 1.123 188 H CB 0.862 30.696 29.762 0.120 0.000 1.851 188 H HN 0.463 nan 8.280 nan 0.000 0.531 189 V N 1.814 121.956 119.914 0.382 0.000 2.555 189 V HA 0.414 4.509 4.120 -0.042 0.000 0.302 189 V C 0.353 176.794 176.094 0.578 0.000 1.038 189 V CA -0.303 62.270 62.300 0.455 0.000 0.887 189 V CB 1.664 33.810 31.823 0.538 0.000 0.991 189 V HN 1.031 nan 8.190 nan 0.000 0.434 190 T N 0.387 115.210 114.554 0.448 0.000 2.940 190 T HA 0.536 4.861 4.350 -0.042 0.000 0.288 190 T C -0.695 173.822 174.700 -0.306 0.000 1.033 190 T CA -0.628 61.585 62.100 0.188 0.000 1.033 190 T CB 1.781 70.796 68.868 0.244 0.000 1.079 190 T HN 0.715 nan 8.240 nan 0.000 0.496 191 H N 1.316 119.837 119.070 -0.916 0.000 2.547 191 H HA 0.342 4.872 4.556 -0.042 0.000 0.342 191 H C -1.121 173.624 175.328 -0.973 0.000 1.048 191 H CA -0.540 54.852 56.048 -1.094 0.000 1.204 191 H CB 0.932 29.648 29.762 -1.744 0.000 1.493 191 H HN 0.777 nan 8.280 nan 0.000 0.511 192 H N 3.040 121.850 119.070 -0.433 0.000 2.689 192 H HA 0.172 4.703 4.556 -0.042 0.000 0.346 192 H C -0.296 174.865 175.328 -0.278 0.000 1.037 192 H CA -0.775 55.137 56.048 -0.227 0.000 1.234 192 H CB 1.707 31.364 29.762 -0.174 0.000 1.572 192 H HN 0.469 nan 8.280 nan 0.000 0.524 193 S N 3.236 118.914 115.700 -0.036 0.000 2.533 193 S HA 0.219 4.664 4.470 -0.042 0.000 0.282 193 S C 0.562 175.126 174.600 -0.061 0.000 1.304 193 S CA -0.349 57.816 58.200 -0.059 0.000 1.063 193 S CB 0.435 63.641 63.200 0.009 0.000 0.881 193 S HN 0.434 nan 8.310 nan 0.000 0.493 194 R N 2.709 123.156 120.500 -0.089 0.000 2.476 194 R HA 0.393 4.708 4.340 -0.042 0.000 0.305 194 R C -2.896 173.369 176.300 -0.058 0.000 0.965 194 R CA -2.203 53.852 56.100 -0.074 0.000 0.867 194 R CB 0.879 31.121 30.300 -0.097 0.000 1.176 194 R HN 0.346 nan 8.270 nan 0.000 0.447 195 P HA -0.238 nan 4.420 nan 0.000 0.271 195 P C -0.236 177.044 177.300 -0.034 0.000 1.164 195 P CA 0.715 63.797 63.100 -0.030 0.000 0.758 195 P CB 0.356 32.041 31.700 -0.026 0.000 0.769 196 K N 0.689 121.074 120.400 -0.026 0.000 3.395 196 K HA -0.166 4.129 4.320 -0.042 0.000 0.293 196 K C -0.505 176.078 176.600 -0.028 0.000 1.344 196 K CA 0.746 57.018 56.287 -0.025 0.000 0.864 196 K CB -1.501 30.982 32.500 -0.029 0.000 1.483 196 K HN 0.583 nan 8.250 nan 0.000 0.497 197 D N -0.419 119.964 120.400 -0.028 0.000 2.746 197 D HA -0.169 4.445 4.640 -0.042 0.000 0.236 197 D C -0.533 175.738 176.300 -0.049 0.000 1.129 197 D CA 1.297 55.281 54.000 -0.027 0.000 0.691 197 D CB -0.301 40.491 40.800 -0.014 0.000 1.077 197 D HN 0.242 nan 8.370 nan 0.000 0.432 198 K N -0.415 119.941 120.400 -0.073 0.000 2.281 198 K HA 0.778 5.073 4.320 -0.042 0.000 0.242 198 K C -0.096 176.403 176.600 -0.169 0.000 0.971 198 K CA -0.907 55.310 56.287 -0.116 0.000 0.834 198 K CB 2.725 35.158 32.500 -0.111 0.000 1.181 198 K HN -0.068 nan 8.250 nan 0.000 0.435 199 V N 1.163 120.923 119.914 -0.257 0.000 2.686 199 V HA 0.323 4.417 4.120 -0.042 0.000 0.306 199 V C -0.619 175.214 176.094 -0.435 0.000 1.065 199 V CA -0.760 61.297 62.300 -0.404 0.000 0.894 199 V CB 2.325 33.822 31.823 -0.542 0.000 1.004 199 V HN 0.735 nan 8.190 nan 0.000 0.424 200 T N 6.465 120.780 114.554 -0.398 0.000 2.767 200 T HA 0.597 4.922 4.350 -0.042 0.000 0.288 200 T C -0.305 174.157 174.700 -0.397 0.000 0.963 200 T CA -0.159 61.734 62.100 -0.345 0.000 1.019 200 T CB 0.455 69.200 68.868 -0.204 0.000 0.923 200 T HN 0.342 nan 8.240 nan 0.000 0.468 201 L N 3.906 124.839 121.223 -0.483 0.000 2.272 201 L HA 0.591 4.906 4.340 -0.042 0.000 0.289 201 L C 0.388 177.171 176.870 -0.145 0.000 1.032 201 L CA -0.768 53.837 54.840 -0.390 0.000 0.810 201 L CB 1.285 42.950 42.059 -0.657 0.000 1.205 201 L HN 0.416 nan 8.230 nan 0.000 0.422 202 R N 2.740 123.308 120.500 0.114 0.000 2.437 202 R HA 0.455 4.770 4.340 -0.042 0.000 0.310 202 R C -1.280 175.198 176.300 0.296 0.000 0.955 202 R CA -0.425 55.735 56.100 0.099 0.000 0.851 202 R CB 1.625 31.781 30.300 -0.239 0.000 1.161 202 R HN 0.713 nan 8.270 nan 0.000 0.446 203 c N 6.743 125.552 118.600 0.348 0.000 2.255 203 c HA 0.580 5.125 4.570 -0.042 0.000 0.326 203 c C -1.066 173.060 174.090 0.061 0.000 1.258 203 c CA -0.632 55.797 56.329 0.166 0.000 1.676 203 c CB -0.671 41.748 42.510 -0.152 0.000 2.314 203 c HN 0.884 nan 8.230 nan 0.000 0.509 204 W N 4.132 125.386 121.300 -0.076 0.000 2.570 204 W HA 0.655 5.290 4.660 -0.042 0.000 0.337 204 W C -0.042 176.498 176.519 0.036 0.000 1.067 204 W CA -0.377 56.966 57.345 -0.004 0.000 1.229 204 W CB 1.565 30.848 29.460 -0.294 0.000 1.355 204 W HN 0.906 nan 8.180 nan 0.000 0.555 205 A N 3.620 126.697 122.820 0.428 0.000 2.359 205 A HA 0.912 5.207 4.320 -0.042 0.000 0.303 205 A C -1.516 176.429 177.584 0.602 0.000 1.066 205 A CA -0.603 51.661 52.037 0.379 0.000 0.730 205 A CB 0.779 19.865 19.000 0.143 0.000 1.211 205 A HN 0.678 nan 8.150 nan 0.000 0.439 206 L N 1.047 122.579 121.223 0.514 0.000 2.376 206 L HA 0.746 5.061 4.340 -0.042 0.000 0.258 206 L C 1.094 178.146 176.870 0.304 0.000 1.013 206 L CA -0.213 54.869 54.840 0.403 0.000 0.822 206 L CB 2.241 44.484 42.059 0.307 0.000 1.388 206 L HN 1.365 nan 8.230 nan 0.000 0.413 207 G N 1.287 110.144 108.800 0.096 0.000 2.147 207 G HA2 -0.283 3.651 3.960 -0.042 0.000 0.244 207 G HA3 -0.283 3.651 3.960 -0.042 0.000 0.244 207 G C -0.284 174.672 174.900 0.094 0.000 1.005 207 G CA 0.476 45.607 45.100 0.052 0.000 0.713 207 G HN 0.546 nan 8.290 nan 0.000 0.515 208 F N -1.064 118.956 119.950 0.118 0.000 2.403 208 F HA 0.864 5.365 4.527 -0.043 0.000 0.326 208 F C -0.158 175.840 175.800 0.329 0.000 1.081 208 F CA -2.431 55.608 58.000 0.065 0.000 1.041 208 F CB 1.142 39.995 39.000 -0.246 0.000 1.234 208 F HN 0.239 nan 8.300 nan 0.000 0.503 209 Y N 2.330 122.869 120.300 0.399 0.000 2.480 209 Y HA 0.512 5.042 4.550 -0.035 0.000 0.329 209 Y C -3.031 173.170 175.900 0.502 0.000 1.127 209 Y CA -2.451 55.927 58.100 0.464 0.000 1.037 209 Y CB 2.263 40.911 38.460 0.314 0.000 1.320 209 Y HN 0.468 nan 8.280 nan 0.000 0.446 210 P HA 0.245 nan 4.420 nan 0.000 0.286 210 P C -0.083 177.225 177.300 0.014 0.000 1.293 210 P CA 0.469 63.200 63.100 -0.614 0.000 0.770 210 P CB 0.774 32.127 31.700 -0.578 0.000 1.206 211 A N -1.018 121.587 122.820 -0.359 0.000 2.015 211 A HA -0.075 4.220 4.320 -0.042 0.000 0.219 211 A C 0.834 178.414 177.584 -0.006 0.000 1.163 211 A CA 1.087 52.834 52.037 -0.482 0.000 0.646 211 A CB -1.134 17.089 19.000 -1.295 0.000 0.806 211 A HN 0.466 nan 8.150 nan 0.000 0.448 212 D N -0.241 120.114 120.400 -0.075 0.000 2.458 212 D HA 0.376 4.991 4.640 -0.042 0.000 0.243 212 D C -0.538 175.757 176.300 -0.007 0.000 1.146 212 D CA 0.991 54.956 54.000 -0.058 0.000 0.877 212 D CB 0.907 41.636 40.800 -0.119 0.000 1.176 212 D HN 0.384 nan 8.370 nan 0.000 0.461 213 I N 0.425 120.975 120.570 -0.034 0.000 2.897 213 I HA 0.129 4.274 4.170 -0.042 0.000 0.299 213 I C -1.433 174.656 176.117 -0.047 0.000 1.527 213 I CA -0.282 60.976 61.300 -0.069 0.000 0.979 213 I CB 2.319 40.101 38.000 -0.363 0.000 1.360 213 I HN 0.181 nan 8.210 nan 0.000 0.495 214 T N 6.111 120.673 114.554 0.014 0.000 2.893 214 T HA 0.634 4.959 4.350 -0.042 0.000 0.293 214 T C -1.055 173.724 174.700 0.132 0.000 1.027 214 T CA -0.528 61.599 62.100 0.045 0.000 0.988 214 T CB 1.743 70.603 68.868 -0.014 0.000 1.043 214 T HN 0.315 nan 8.240 nan 0.000 0.461 215 L N 3.019 124.291 121.223 0.081 0.000 2.385 215 L HA 0.784 5.099 4.340 -0.042 0.000 0.273 215 L C 0.190 177.115 176.870 0.091 0.000 0.990 215 L CA -0.829 54.047 54.840 0.061 0.000 0.821 215 L CB 2.250 44.316 42.059 0.012 0.000 1.279 215 L HN 0.860 nan 8.230 nan 0.000 0.412 216 T N -2.229 112.383 114.554 0.097 0.000 2.883 216 T HA 0.606 4.931 4.350 -0.042 0.000 0.296 216 T C -1.503 173.239 174.700 0.071 0.000 1.117 216 T CA -0.711 61.474 62.100 0.141 0.000 1.006 216 T CB 1.729 70.712 68.868 0.192 0.000 1.191 216 T HN 0.424 nan 8.240 nan 0.000 0.508 217 W N 0.574 121.994 121.300 0.201 0.000 2.736 217 W HA 0.637 5.273 4.660 -0.040 0.000 0.335 217 W C -0.111 176.543 176.519 0.225 0.000 1.059 217 W CA -0.569 56.916 57.345 0.232 0.000 1.226 217 W CB 2.219 31.794 29.460 0.191 0.000 1.416 217 W HN 0.699 nan 8.180 nan 0.000 0.505 218 Q N 2.527 122.649 119.800 0.538 0.000 2.394 218 Q HA 0.639 4.953 4.340 -0.042 0.000 0.273 218 Q C -1.621 174.534 176.000 0.258 0.000 1.089 218 Q CA -1.376 54.622 55.803 0.324 0.000 0.812 218 Q CB 2.972 31.854 28.738 0.241 0.000 1.353 218 Q HN 0.394 nan 8.270 nan 0.000 0.438 219 L N 2.776 124.046 121.223 0.078 0.000 2.376 219 L HA 0.474 4.789 4.340 -0.042 0.000 0.275 219 L C -0.957 175.870 176.870 -0.073 0.000 0.987 219 L CA -0.092 54.657 54.840 -0.153 0.000 0.828 219 L CB 1.407 43.263 42.059 -0.340 0.000 1.249 219 L HN 0.623 nan 8.230 nan 0.000 0.409 220 N N 4.266 122.925 118.700 -0.069 0.000 2.716 220 N HA -0.217 4.498 4.740 -0.042 0.000 0.250 220 N C 0.975 176.484 175.510 -0.002 0.000 1.033 220 N CA 1.434 54.467 53.050 -0.030 0.000 0.727 220 N CB -1.300 37.163 38.487 -0.039 0.000 0.950 220 N HN 1.344 nan 8.380 nan 0.000 0.541 221 G N -0.933 107.877 108.800 0.017 0.000 2.225 221 G HA2 -0.343 3.592 3.960 -0.042 0.000 0.254 221 G HA3 -0.343 3.592 3.960 -0.042 0.000 0.254 221 G C -0.188 174.715 174.900 0.004 0.000 0.988 221 G CA 0.701 45.808 45.100 0.013 0.000 0.625 221 G HN 0.841 nan 8.290 nan 0.000 0.527 222 E N 0.950 121.158 120.200 0.015 0.000 2.191 222 E HA 0.611 4.936 4.350 -0.042 0.000 0.274 222 E C -0.392 176.239 176.600 0.052 0.000 0.948 222 E CA -0.938 55.474 56.400 0.020 0.000 0.802 222 E CB 1.445 31.155 29.700 0.017 0.000 1.137 222 E HN 0.439 nan 8.360 nan 0.000 0.397 223 E N 2.036 122.266 120.200 0.049 0.000 2.360 223 E HA 0.073 4.398 4.350 -0.042 0.000 0.269 223 E C -0.504 176.162 176.600 0.110 0.000 1.022 223 E CA -0.598 55.857 56.400 0.092 0.000 0.887 223 E CB 0.660 30.395 29.700 0.058 0.000 0.990 223 E HN 0.301 nan 8.360 nan 0.000 0.426 224 L N 3.722 125.048 121.223 0.172 0.000 2.385 224 L HA -0.013 4.302 4.340 -0.042 0.000 0.281 224 L C 1.667 178.608 176.870 0.117 0.000 1.106 224 L CA 0.636 55.567 54.840 0.152 0.000 0.856 224 L CB -0.019 42.162 42.059 0.203 0.000 1.186 224 L HN 0.743 nan 8.230 nan 0.000 0.453 225 T N 1.926 116.526 114.554 0.076 0.000 2.559 225 T HA -0.052 4.273 4.350 -0.042 0.000 0.251 225 T C 0.951 175.681 174.700 0.050 0.000 1.122 225 T CA 0.672 62.804 62.100 0.053 0.000 1.231 225 T CB 0.132 69.020 68.868 0.033 0.000 0.881 225 T HN 0.450 nan 8.240 nan 0.000 0.397 226 Q N 0.303 120.126 119.800 0.038 0.000 2.171 226 Q HA 0.257 4.572 4.340 -0.042 0.000 0.217 226 Q C 0.198 176.216 176.000 0.029 0.000 0.995 226 Q CA 0.490 56.310 55.803 0.029 0.000 0.979 226 Q CB 1.333 30.081 28.738 0.017 0.000 1.152 226 Q HN 0.772 nan 8.270 nan 0.000 0.525 227 D N -0.929 119.479 120.400 0.015 0.000 2.139 227 D HA -0.196 4.419 4.640 -0.042 0.000 0.166 227 D C -0.271 176.024 176.300 -0.008 0.000 1.145 227 D CA 1.193 55.192 54.000 -0.003 0.000 1.097 227 D CB -0.852 39.950 40.800 0.002 0.000 1.164 227 D HN 0.544 nan 8.370 nan 0.000 0.513 228 M N 1.958 121.575 119.600 0.029 0.000 2.144 228 M HA 0.289 4.744 4.480 -0.042 0.000 0.356 228 M C -0.123 176.218 176.300 0.069 0.000 1.217 228 M CA -0.271 55.066 55.300 0.062 0.000 1.087 228 M CB 1.171 33.852 32.600 0.136 0.000 1.609 228 M HN 0.098 nan 8.290 nan 0.000 0.467 229 E N 4.273 124.531 120.200 0.097 0.000 2.249 229 E HA 0.464 4.789 4.350 -0.042 0.000 0.280 229 E C -1.971 174.701 176.600 0.120 0.000 1.016 229 E CA -0.722 55.746 56.400 0.113 0.000 0.830 229 E CB 1.305 31.113 29.700 0.179 0.000 1.081 229 E HN 0.678 nan 8.360 nan 0.000 0.395 230 L N 5.972 127.163 121.223 -0.053 0.000 2.482 230 L HA 0.299 4.614 4.340 -0.042 0.000 0.269 230 L C -1.103 175.541 176.870 -0.377 0.000 0.967 230 L CA -0.825 53.912 54.840 -0.172 0.000 0.851 230 L CB 1.676 43.696 42.059 -0.066 0.000 1.242 230 L HN 0.456 nan 8.230 nan 0.000 0.404 231 V N 1.148 120.620 119.914 -0.737 0.000 2.834 231 V HA 0.567 4.662 4.120 -0.042 0.000 0.301 231 V C 0.416 176.302 176.094 -0.347 0.000 1.066 231 V CA -0.767 61.152 62.300 -0.635 0.000 1.052 231 V CB 0.973 32.223 31.823 -0.956 0.000 1.021 231 V HN 0.720 nan 8.190 nan 0.000 0.480 232 E N 1.755 121.824 120.200 -0.218 0.000 2.413 232 E HA 0.123 4.448 4.350 -0.042 0.000 0.263 232 E C 0.345 176.899 176.600 -0.077 0.000 1.015 232 E CA 0.248 56.580 56.400 -0.115 0.000 0.916 232 E CB 0.622 30.281 29.700 -0.068 0.000 0.947 232 E HN 0.873 nan 8.360 nan 0.000 0.440 233 T N 4.381 118.930 114.554 -0.009 0.000 2.934 233 T HA 0.127 4.451 4.350 -0.042 0.000 0.306 233 T C 0.600 175.376 174.700 0.126 0.000 1.042 233 T CA 0.236 62.392 62.100 0.093 0.000 1.145 233 T CB 0.186 69.123 68.868 0.113 0.000 0.982 233 T HN 0.355 nan 8.240 nan 0.000 0.544 234 R N 2.805 123.422 120.500 0.194 0.000 2.725 234 R HA 0.575 4.890 4.340 -0.042 0.000 0.277 234 R C -3.331 173.101 176.300 0.221 0.000 0.987 234 R CA -2.486 53.724 56.100 0.184 0.000 0.901 234 R CB 1.386 31.747 30.300 0.100 0.000 1.207 234 R HN 0.267 nan 8.270 nan 0.000 0.463 235 P HA 0.102 nan 4.420 nan 0.000 0.280 235 P C 0.037 177.257 177.300 -0.132 0.000 1.244 235 P CA -0.196 62.816 63.100 -0.148 0.000 0.784 235 P CB 1.640 33.274 31.700 -0.110 0.000 0.913 236 A N 3.205 125.889 122.820 -0.226 0.000 2.066 236 A HA 0.237 4.532 4.320 -0.042 0.000 0.218 236 A C 1.695 179.213 177.584 -0.109 0.000 1.157 236 A CA 1.562 53.526 52.037 -0.121 0.000 0.670 236 A CB -1.255 17.670 19.000 -0.125 0.000 0.804 236 A HN 0.696 nan 8.150 nan 0.000 0.453 237 G N -0.192 108.513 108.800 -0.159 0.000 2.218 237 G HA2 -0.256 3.679 3.960 -0.042 0.000 0.216 237 G HA3 -0.256 3.679 3.960 -0.042 0.000 0.216 237 G C 0.361 175.196 174.900 -0.109 0.000 0.994 237 G CA 0.774 45.810 45.100 -0.107 0.000 0.637 237 G HN 0.816 nan 8.290 nan 0.000 0.505 238 D N -0.060 120.261 120.400 -0.132 0.000 2.402 238 D HA 0.453 5.068 4.640 -0.042 0.000 0.216 238 D C 1.685 177.909 176.300 -0.128 0.000 1.128 238 D CA 0.586 54.524 54.000 -0.104 0.000 0.833 238 D CB -0.195 40.557 40.800 -0.079 0.000 0.971 238 D HN 1.586 nan 8.370 nan 0.000 0.503 239 G N -0.067 108.616 108.800 -0.194 0.000 2.213 239 G HA2 -0.247 3.688 3.960 -0.042 0.000 0.226 239 G HA3 -0.247 3.688 3.960 -0.042 0.000 0.226 239 G C 0.538 175.285 174.900 -0.256 0.000 0.992 239 G CA 0.341 45.329 45.100 -0.186 0.000 0.632 239 G HN 0.804 nan 8.290 nan 0.000 0.511 240 T N -1.540 112.815 114.554 -0.331 0.000 2.922 240 T HA 0.830 5.155 4.350 -0.042 0.000 0.281 240 T C -0.212 174.045 174.700 -0.740 0.000 1.005 240 T CA -0.725 61.188 62.100 -0.313 0.000 0.982 240 T CB 2.204 70.991 68.868 -0.135 0.000 1.158 240 T HN 0.474 nan 8.240 nan 0.000 0.566 241 F N -0.500 119.166 119.950 -0.473 0.000 2.620 241 F HA 0.611 5.118 4.527 -0.034 0.000 0.320 241 F C 0.134 175.425 175.800 -0.848 0.000 1.069 241 F CA -1.006 56.620 58.000 -0.623 0.000 0.953 241 F CB 2.466 41.080 39.000 -0.643 0.000 1.322 241 F HN 0.597 nan 8.300 nan 0.000 0.479 242 Q N 0.922 120.664 119.800 -0.097 0.000 2.451 242 Q HA 0.671 4.986 4.340 -0.042 0.000 0.281 242 Q C -1.495 174.756 176.000 0.418 0.000 1.099 242 Q CA -1.343 54.605 55.803 0.243 0.000 0.806 242 Q CB 3.835 32.747 28.738 0.290 0.000 1.419 242 Q HN 0.526 nan 8.270 nan 0.000 0.427 243 K N 1.098 121.786 120.400 0.480 0.000 2.568 243 K HA 0.493 4.788 4.320 -0.042 0.000 0.273 243 K C -1.958 174.736 176.600 0.158 0.000 0.951 243 K CA -0.607 55.803 56.287 0.206 0.000 0.854 243 K CB 1.953 34.590 32.500 0.228 0.000 1.424 243 K HN 0.763 nan 8.250 nan 0.000 0.427 244 W N 0.701 121.937 121.300 -0.107 0.000 3.062 244 W HA 0.828 5.464 4.660 -0.040 0.000 0.336 244 W C -1.893 174.535 176.519 -0.152 0.000 1.224 244 W CA -1.136 56.049 57.345 -0.267 0.000 1.159 244 W CB 1.355 30.311 29.460 -0.841 0.000 1.454 244 W HN 0.681 nan 8.180 nan 0.000 0.569 245 A N 2.004 125.087 122.820 0.439 0.000 2.398 245 A HA 0.710 5.004 4.320 -0.042 0.000 0.301 245 A C -0.772 177.193 177.584 0.636 0.000 1.041 245 A CA -0.464 51.857 52.037 0.472 0.000 0.711 245 A CB 1.571 20.759 19.000 0.312 0.000 1.240 245 A HN 0.852 nan 8.150 nan 0.000 0.420 246 S N 0.460 116.447 115.700 0.478 0.000 2.599 246 S HA 0.896 5.341 4.470 -0.042 0.000 0.294 246 S C -0.339 174.187 174.600 -0.123 0.000 1.094 246 S CA -0.154 58.130 58.200 0.139 0.000 0.931 246 S CB 1.412 64.584 63.200 -0.048 0.000 1.093 246 S HN 2.060 nan 8.310 nan 0.000 0.488 247 V N -1.475 118.131 119.914 -0.512 0.000 3.078 247 V HA 0.876 4.971 4.120 -0.042 0.000 0.311 247 V C -0.874 174.920 176.094 -0.500 0.000 1.138 247 V CA -0.944 61.060 62.300 -0.492 0.000 1.007 247 V CB 1.378 32.801 31.823 -0.666 0.000 1.045 247 V HN 0.820 nan 8.190 nan 0.000 0.432 248 V N 3.185 122.882 119.914 -0.361 0.000 2.435 248 V HA 0.820 4.915 4.120 -0.042 0.000 0.290 248 V C 0.139 176.015 176.094 -0.364 0.000 1.030 248 V CA 0.052 62.152 62.300 -0.333 0.000 0.881 248 V CB 1.333 33.032 31.823 -0.207 0.000 0.983 248 V HN 1.308 nan 8.190 nan 0.000 0.445 249 V N 3.207 122.872 119.914 -0.415 0.000 3.159 249 V HA 0.779 4.874 4.120 -0.042 0.000 0.308 249 V C -3.014 172.938 176.094 -0.237 0.000 1.190 249 V CA -2.884 59.165 62.300 -0.417 0.000 1.037 249 V CB 2.510 33.798 31.823 -0.891 0.000 1.060 249 V HN 0.634 nan 8.190 nan 0.000 0.437 250 P HA 0.280 nan 4.420 nan 0.000 0.271 250 P C -0.391 176.885 177.300 -0.040 0.000 1.220 250 P CA -0.116 62.958 63.100 -0.044 0.000 0.768 250 P CB 0.462 32.176 31.700 0.023 0.000 0.848 251 L N 3.522 124.723 121.223 -0.037 0.000 2.525 251 L HA 0.236 4.551 4.340 -0.042 0.000 0.278 251 L C 1.441 178.330 176.870 0.032 0.000 1.218 251 L CA 2.028 56.863 54.840 -0.009 0.000 0.878 251 L CB -0.995 41.064 42.059 -0.001 0.000 1.127 251 L HN 0.792 nan 8.230 nan 0.000 0.492 252 G N 3.002 111.842 108.800 0.067 0.000 2.199 252 G HA2 -0.256 3.679 3.960 -0.042 0.000 0.254 252 G HA3 -0.256 3.679 3.960 -0.042 0.000 0.254 252 G C 0.862 175.827 174.900 0.108 0.000 0.982 252 G CA 0.388 45.540 45.100 0.086 0.000 0.632 252 G HN 0.582 nan 8.290 nan 0.000 0.529 253 K N 0.194 120.666 120.400 0.120 0.000 2.387 253 K HA 0.287 4.582 4.320 -0.042 0.000 0.203 253 K C 1.599 178.371 176.600 0.287 0.000 1.030 253 K CA 0.455 56.854 56.287 0.187 0.000 1.099 253 K CB 0.569 33.195 32.500 0.211 0.000 0.863 253 K HN 0.400 nan 8.250 nan 0.000 0.529 254 E N 1.719 122.048 120.200 0.214 0.000 2.147 254 E HA -0.234 4.091 4.350 -0.042 0.000 0.199 254 E C 1.796 178.637 176.600 0.403 0.000 1.005 254 E CA 1.532 58.076 56.400 0.239 0.000 0.810 254 E CB -0.025 29.824 29.700 0.248 0.000 0.736 254 E HN 0.297 nan 8.360 nan 0.000 0.460 255 Q N 0.389 120.385 119.800 0.327 0.000 2.482 255 Q HA -0.027 4.288 4.340 -0.042 0.000 0.209 255 Q C 0.437 176.576 176.000 0.232 0.000 0.961 255 Q CA 0.755 56.728 55.803 0.283 0.000 0.945 255 Q CB 0.001 28.858 28.738 0.200 0.000 1.012 255 Q HN 0.243 nan 8.270 nan 0.000 0.515 256 N N -0.014 118.817 118.700 0.219 0.000 2.412 256 N HA 0.038 4.753 4.740 -0.042 0.000 0.184 256 N C -0.666 174.811 175.510 -0.055 0.000 1.101 256 N CA 0.243 53.310 53.050 0.028 0.000 0.881 256 N CB 0.093 38.512 38.487 -0.113 0.000 0.969 256 N HN 0.245 nan 8.380 nan 0.000 0.459 257 Y N 0.436 120.860 120.300 0.207 0.000 2.342 257 Y HA 0.391 4.915 4.550 -0.043 0.000 0.334 257 Y C 0.840 177.005 175.900 0.442 0.000 1.067 257 Y CA -1.079 57.216 58.100 0.324 0.000 1.128 257 Y CB 1.336 39.951 38.460 0.257 0.000 1.200 257 Y HN -0.189 nan 8.280 nan 0.000 0.464 258 T N -0.830 114.056 114.554 0.554 0.000 2.876 258 T HA 0.505 4.830 4.350 -0.042 0.000 0.289 258 T C -0.865 173.774 174.700 -0.102 0.000 1.014 258 T CA -0.865 61.361 62.100 0.211 0.000 0.986 258 T CB 1.169 70.072 68.868 0.059 0.000 1.021 258 T HN 0.810 nan 8.240 nan 0.000 0.458 259 c N 3.839 122.048 118.600 -0.651 0.000 2.358 259 c HA 0.666 5.211 4.570 -0.042 0.000 0.342 259 c C -0.498 173.158 174.090 -0.723 0.000 1.234 259 c CA -0.311 55.426 56.329 -0.986 0.000 1.969 259 c CB -0.383 41.352 42.510 -1.292 0.000 2.346 259 c HN 1.014 nan 8.230 nan 0.000 0.525 260 H N 3.534 122.404 119.070 -0.333 0.000 2.589 260 H HA 0.561 5.092 4.556 -0.042 0.000 0.351 260 H C -1.022 174.124 175.328 -0.303 0.000 1.074 260 H CA -0.362 55.515 56.048 -0.285 0.000 1.203 260 H CB 1.950 31.608 29.762 -0.172 0.000 1.558 260 H HN 0.516 nan 8.280 nan 0.000 0.522 261 V N 4.293 124.008 119.914 -0.331 0.000 2.487 261 V HA 0.219 4.314 4.120 -0.042 0.000 0.298 261 V C -1.077 174.808 176.094 -0.348 0.000 1.028 261 V CA -0.790 61.372 62.300 -0.231 0.000 0.860 261 V CB 1.146 32.869 31.823 -0.167 0.000 0.991 261 V HN 0.591 nan 8.190 nan 0.000 0.427 262 Y N 3.890 124.172 120.300 -0.029 0.000 2.328 262 Y HA 0.680 5.207 4.550 -0.039 0.000 0.336 262 Y C 0.106 176.008 175.900 0.003 0.000 0.960 262 Y CA -0.410 57.682 58.100 -0.013 0.000 1.134 262 Y CB 1.231 39.672 38.460 -0.031 0.000 1.166 262 Y HN 0.683 nan 8.280 nan 0.000 0.464 263 H N 2.068 121.148 119.070 0.017 0.000 3.046 263 H HA 0.214 4.751 4.556 -0.032 0.000 0.363 263 H C -0.142 175.193 175.328 0.010 0.000 1.203 263 H CA -0.606 55.426 56.048 -0.027 0.000 1.169 263 H CB 2.041 31.749 29.762 -0.090 0.000 1.851 263 H HN 0.856 nan 8.280 nan 0.000 0.546 264 E N 1.737 121.638 120.200 -0.497 0.000 2.338 264 E HA -0.022 4.303 4.350 -0.042 0.000 0.197 264 E C 1.570 178.165 176.600 -0.008 0.000 1.007 264 E CA 0.803 57.075 56.400 -0.212 0.000 0.849 264 E CB 0.217 29.762 29.700 -0.259 0.000 0.774 264 E HN 0.664 nan 8.360 nan 0.000 0.506 265 G N 0.982 109.930 108.800 0.247 0.000 2.813 265 G HA2 0.069 4.004 3.960 -0.042 0.000 0.209 265 G HA3 0.069 4.004 3.960 -0.042 0.000 0.209 265 G C 0.468 175.497 174.900 0.216 0.000 1.150 265 G CA -0.204 45.091 45.100 0.325 0.000 0.785 265 G HN 0.018 nan 8.290 nan 0.000 0.535 266 L N 1.258 122.593 121.223 0.187 0.000 2.312 266 L HA 0.284 4.599 4.340 -0.042 0.000 0.281 266 L C -0.737 176.171 176.870 0.062 0.000 1.070 266 L CA -1.829 53.069 54.840 0.098 0.000 0.805 266 L CB 1.872 43.973 42.059 0.069 0.000 1.174 266 L HN -0.067 nan 8.230 nan 0.000 0.434 267 P HA -0.114 nan 4.420 nan 0.000 0.218 267 P C -0.268 177.047 177.300 0.025 0.000 1.149 267 P CA 1.129 64.249 63.100 0.033 0.000 0.817 267 P CB 0.292 32.008 31.700 0.027 0.000 0.785 268 E N -1.221 118.988 120.200 0.015 0.000 2.412 268 E HA 0.538 4.863 4.350 -0.042 0.000 0.279 268 E C -3.195 173.386 176.600 -0.032 0.000 0.984 268 E CA -2.745 53.658 56.400 0.005 0.000 0.788 268 E CB 0.740 30.442 29.700 0.004 0.000 1.277 268 E HN -0.233 nan 8.360 nan 0.000 0.455 269 P HA 0.047 nan 4.420 nan 0.000 0.269 269 P C -0.696 176.492 177.300 -0.186 0.000 1.217 269 P CA -0.042 62.917 63.100 -0.236 0.000 0.783 269 P CB 0.424 31.820 31.700 -0.506 0.000 0.898 270 L N 1.219 122.309 121.223 -0.221 0.000 2.357 270 L HA 0.424 4.739 4.340 -0.042 0.000 0.273 270 L C 0.399 177.129 176.870 -0.234 0.000 1.080 270 L CA -0.091 54.649 54.840 -0.168 0.000 0.803 270 L CB 1.090 43.068 42.059 -0.136 0.000 1.174 270 L HN 0.304 nan 8.230 nan 0.000 0.443 271 T N 3.463 117.888 114.554 -0.214 0.000 2.841 271 T HA 0.688 5.012 4.350 -0.042 0.000 0.285 271 T C -0.673 173.883 174.700 -0.240 0.000 0.991 271 T CA -0.441 61.452 62.100 -0.344 0.000 0.966 271 T CB 1.495 70.220 68.868 -0.238 0.000 0.962 271 T HN 0.130 nan 8.240 nan 0.000 0.438 272 L N 3.285 124.341 121.223 -0.278 0.000 2.388 272 L HA 0.806 5.121 4.340 -0.042 0.000 0.264 272 L C -0.111 176.719 176.870 -0.066 0.000 0.998 272 L CA -0.839 53.923 54.840 -0.130 0.000 0.817 272 L CB 2.182 44.179 42.059 -0.103 0.000 1.338 272 L HN 0.703 nan 8.230 nan 0.000 0.414 273 R N 0.721 121.254 120.500 0.055 0.000 2.774 273 R HA 0.446 4.761 4.340 -0.042 0.000 0.272 273 R C -1.009 175.449 176.300 0.264 0.000 1.000 273 R CA -0.854 55.364 56.100 0.198 0.000 0.906 273 R CB 1.208 31.611 30.300 0.172 0.000 1.227 273 R HN 0.672 nan 8.270 nan 0.000 0.468 274 W N 0.000 121.421 121.300 0.201 0.000 2.388 274 W HA 0.000 4.634 4.660 -0.043 0.000 0.303 274 W CA 0.000 57.448 57.345 0.172 0.000 1.226 274 W CB 0.000 29.587 29.460 0.211 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535