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 2o05_1_A DATA FIRST_RESID 15 DATA SEQUENCE AIREGWFRET CSLWPGQALS LQVEQLLHHR RSRYQDILVF RSKTYGNVLV DATA SEQUENCE LDGVIQCTER DEFSYQEMIA NLPLCSHPNP RKVLIIGGGD GGVLREVVKH DATA SEQUENCE PSVESVVQCE IDEDVIQVSK KFLPGMAIGY SSSKLTLHVG DGFEFMKQNQ DATA SEQUENCE DAFDVIITDS SDPMGPAESL FKESYYQLMK TALKEDGVLC CQGECQWLHL DATA SEQUENCE DLIKEMRQFC QSLFPVVAYA YCTIPTYPSG QIGFMLCSKN PSTNFQEPVQ DATA SEQUENCE PLTQQQVAQM QLKYYNSDVH RAAFVLPEFA RKALND 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.648 177.584 0.107 0.000 1.274 15 A CA 0.000 52.090 52.037 0.088 0.000 0.836 15 A CB 0.000 19.042 19.000 0.070 0.000 0.831 16 I N 2.704 123.297 120.570 0.037 0.000 2.330 16 I HA 0.434 4.936 4.170 0.554 0.000 0.289 16 I C -0.578 175.540 176.117 0.001 0.000 1.001 16 I CA -0.544 60.755 61.300 -0.003 0.000 1.193 16 I CB 1.249 39.188 38.000 -0.102 0.000 1.345 16 I HN 0.283 nan 8.210 nan 0.000 0.461 17 R N 5.798 126.310 120.500 0.019 0.000 2.393 17 R HA 0.357 5.030 4.340 0.554 0.000 0.315 17 R C -0.250 176.093 176.300 0.073 0.000 0.952 17 R CA -0.692 55.425 56.100 0.027 0.000 0.842 17 R CB 1.369 31.673 30.300 0.007 0.000 1.163 17 R HN 0.656 nan 8.270 nan 0.000 0.450 18 E N 1.049 121.286 120.200 0.062 0.000 2.476 18 E HA -0.265 4.418 4.350 0.554 0.000 0.251 18 E C 0.558 177.262 176.600 0.174 0.000 1.130 18 E CA 0.642 57.101 56.400 0.099 0.000 0.736 18 E CB -1.342 28.414 29.700 0.093 0.000 1.298 18 E HN 1.183 nan 8.360 nan 0.000 0.400 19 G N -1.654 107.193 108.800 0.078 0.000 2.179 19 G HA2 -0.304 3.988 3.960 0.554 0.000 0.260 19 G HA3 -0.304 3.988 3.960 0.554 0.000 0.260 19 G C -0.308 174.503 174.900 -0.148 0.000 0.977 19 G CA 0.334 45.418 45.100 -0.028 0.000 0.641 19 G HN 0.251 nan 8.290 nan 0.000 0.533 20 W N -0.514 120.743 121.300 -0.072 0.000 2.736 20 W HA 0.714 5.707 4.660 0.555 0.000 0.335 20 W C -0.257 176.199 176.519 -0.105 0.000 1.059 20 W CA -1.495 55.805 57.345 -0.074 0.000 1.226 20 W CB 1.064 30.491 29.460 -0.056 0.000 1.416 20 W HN 0.163 nan 8.180 nan 0.000 0.505 21 F N 4.609 124.515 119.950 -0.073 0.000 2.404 21 F HA 0.570 5.434 4.527 0.561 0.000 0.354 21 F C -0.071 175.758 175.800 0.048 0.000 1.122 21 F CA -1.182 56.729 58.000 -0.148 0.000 1.080 21 F CB 0.628 39.330 39.000 -0.496 0.000 1.131 21 F HN 0.298 nan 8.300 nan 0.000 0.471 22 R N 5.755 125.810 120.500 -0.742 0.000 2.338 22 R HA 0.277 4.950 4.340 0.554 0.000 0.317 22 R C -0.935 174.864 176.300 -0.834 0.000 0.968 22 R CA -0.546 55.212 56.100 -0.570 0.000 0.849 22 R CB 1.092 31.227 30.300 -0.274 0.000 1.128 22 R HN 0.842 nan 8.270 nan 0.000 0.448 23 E N 3.361 123.270 120.200 -0.486 0.000 2.146 23 E HA 0.175 4.858 4.350 0.554 0.000 0.282 23 E C -1.175 175.441 176.600 0.027 0.000 0.989 23 E CA -0.374 55.923 56.400 -0.173 0.000 0.799 23 E CB 1.202 30.998 29.700 0.160 0.000 1.088 23 E HN 0.726 nan 8.360 nan 0.000 0.397 24 T N 0.408 114.932 114.554 -0.049 0.000 2.906 24 T HA 0.616 5.298 4.350 0.554 0.000 0.295 24 T C -0.747 173.744 174.700 -0.349 0.000 1.061 24 T CA -0.819 61.202 62.100 -0.132 0.000 1.000 24 T CB 1.584 70.366 68.868 -0.144 0.000 1.103 24 T HN 0.486 nan 8.240 nan 0.000 0.486 25 C N 1.886 120.768 119.300 -0.698 0.000 3.113 25 C HA 0.576 5.369 4.460 0.554 0.000 0.376 25 C C 1.652 176.177 174.990 -0.776 0.000 1.077 25 C CA 0.158 58.614 59.018 -0.938 0.000 1.253 25 C CB 0.926 27.530 27.740 -1.892 0.000 1.637 25 C HN 1.242 nan 8.230 nan 0.000 0.535 26 S N 3.155 118.577 115.700 -0.463 0.000 2.442 26 S HA -0.091 4.711 4.470 0.554 0.000 0.236 26 S C 1.329 175.808 174.600 -0.200 0.000 1.007 26 S CA 1.195 59.232 58.200 -0.271 0.000 0.965 26 S CB -0.355 62.737 63.200 -0.181 0.000 0.773 26 S HN 0.810 nan 8.310 nan 0.000 0.504 27 L N -0.241 120.817 121.223 -0.276 0.000 2.552 27 L HA 0.148 4.821 4.340 0.554 0.000 0.227 27 L C 0.505 177.602 176.870 0.378 0.000 1.146 27 L CA 0.276 55.163 54.840 0.077 0.000 0.858 27 L CB -0.376 41.750 42.059 0.112 0.000 0.969 27 L HN 0.740 nan 8.230 nan 0.000 0.451 28 W N -0.603 120.743 121.300 0.076 0.000 1.949 28 W HA 0.438 5.428 4.660 0.551 0.000 0.299 28 W C -2.882 173.631 176.519 -0.010 0.000 0.959 28 W CA -2.265 55.092 57.345 0.020 0.000 1.665 28 W CB -0.855 28.616 29.460 0.019 0.000 1.829 28 W HN -0.290 nan 8.180 nan 0.000 0.375 29 P HA 0.280 nan 4.420 nan 0.000 0.275 29 P C 1.067 178.377 177.300 0.017 0.000 1.227 29 P CA 1.208 64.294 63.100 -0.023 0.000 0.781 29 P CB 1.539 33.221 31.700 -0.030 0.000 0.906 30 G N 1.362 110.160 108.800 -0.004 0.000 2.179 30 G HA2 -0.194 4.098 3.960 0.554 0.000 0.260 30 G HA3 -0.194 4.098 3.960 0.554 0.000 0.260 30 G C -0.070 174.841 174.900 0.019 0.000 0.977 30 G CA 0.470 45.569 45.100 -0.001 0.000 0.641 30 G HN 0.915 nan 8.290 nan 0.000 0.533 31 Q N -1.049 118.794 119.800 0.071 0.000 2.421 31 Q HA 0.835 5.507 4.340 0.554 0.000 0.280 31 Q C -0.821 175.268 176.000 0.149 0.000 1.085 31 Q CA -0.600 55.256 55.803 0.089 0.000 0.807 31 Q CB 2.453 31.249 28.738 0.096 0.000 1.405 31 Q HN 1.606 nan 8.270 nan 0.000 0.419 32 A N 1.950 124.820 122.820 0.083 0.000 2.513 32 A HA 0.512 5.164 4.320 0.554 0.000 0.296 32 A C -1.963 175.633 177.584 0.019 0.000 1.052 32 A CA -0.672 51.414 52.037 0.083 0.000 0.714 32 A CB 1.722 20.727 19.000 0.009 0.000 1.279 32 A HN 0.708 nan 8.150 nan 0.000 0.397 33 L N 2.023 123.262 121.223 0.028 0.000 2.305 33 L HA 0.733 5.405 4.340 0.554 0.000 0.281 33 L C -0.074 176.808 176.870 0.020 0.000 1.085 33 L CA 0.542 55.386 54.840 0.007 0.000 0.813 33 L CB 1.397 43.447 42.059 -0.014 0.000 1.157 33 L HN 0.583 nan 8.230 nan 0.000 0.436 34 S N 5.613 121.354 115.700 0.068 0.000 2.501 34 S HA 0.718 5.521 4.470 0.554 0.000 0.301 34 S C -0.662 174.194 174.600 0.427 0.000 1.096 34 S CA -0.610 57.712 58.200 0.204 0.000 1.063 34 S CB 1.386 64.698 63.200 0.188 0.000 1.042 34 S HN 0.553 nan 8.310 nan 0.000 0.494 35 L N 2.259 123.747 121.223 0.441 0.000 2.362 35 L HA 0.475 5.148 4.340 0.554 0.000 0.275 35 L C 0.140 177.040 176.870 0.050 0.000 0.998 35 L CA -0.595 54.436 54.840 0.317 0.000 0.820 35 L CB 1.777 44.041 42.059 0.343 0.000 1.270 35 L HN 0.620 nan 8.230 nan 0.000 0.415 36 Q N 1.785 121.218 119.800 -0.612 0.000 2.352 36 Q HA 0.319 4.992 4.340 0.554 0.000 0.260 36 Q C -1.181 174.584 176.000 -0.392 0.000 0.976 36 Q CA -0.358 54.779 55.803 -1.110 0.000 0.881 36 Q CB 1.390 29.168 28.738 -1.599 0.000 1.235 36 Q HN 0.439 nan 8.270 nan 0.000 0.419 37 V N 4.485 124.173 119.914 -0.376 0.000 2.370 37 V HA 0.084 4.537 4.120 0.554 0.000 0.283 37 V C 0.785 176.808 176.094 -0.118 0.000 1.023 37 V CA -0.451 61.738 62.300 -0.185 0.000 0.857 37 V CB 1.335 32.930 31.823 -0.380 0.000 0.985 37 V HN 0.916 nan 8.190 nan 0.000 0.443 38 E N 3.345 123.536 120.200 -0.015 0.000 2.086 38 E HA 0.019 4.702 4.350 0.554 0.000 0.190 38 E C 0.476 177.073 176.600 -0.005 0.000 0.975 38 E CA 0.722 57.111 56.400 -0.018 0.000 0.813 38 E CB 0.626 30.328 29.700 0.004 0.000 0.768 38 E HN 0.781 nan 8.360 nan 0.000 0.457 39 Q N 0.282 120.098 119.800 0.026 0.000 2.364 39 Q HA 0.229 4.901 4.340 0.554 0.000 0.257 39 Q C -1.780 174.242 176.000 0.038 0.000 0.956 39 Q CA -0.557 55.258 55.803 0.020 0.000 0.924 39 Q CB 1.174 29.928 28.738 0.026 0.000 1.413 39 Q HN 0.082 nan 8.270 nan 0.000 0.418 40 L N 5.026 126.249 121.223 0.001 0.000 2.462 40 L HA 0.173 4.845 4.340 0.554 0.000 0.272 40 L C -0.416 176.436 176.870 -0.029 0.000 1.166 40 L CA 0.859 55.694 54.840 -0.009 0.000 0.880 40 L CB 0.517 42.554 42.059 -0.037 0.000 1.142 40 L HN 0.954 nan 8.230 nan 0.000 0.473 41 L N 3.718 124.878 121.223 -0.104 0.000 2.388 41 L HA 0.262 4.934 4.340 0.554 0.000 0.209 41 L C -0.188 176.566 176.870 -0.192 0.000 1.061 41 L CA -0.153 54.547 54.840 -0.232 0.000 0.834 41 L CB 0.057 41.728 42.059 -0.646 0.000 1.029 41 L HN 0.727 nan 8.230 nan 0.000 0.473 42 H N -0.961 117.942 119.070 -0.278 0.000 3.087 42 H HA 0.410 5.310 4.556 0.573 0.000 0.348 42 H C -1.535 173.810 175.328 0.028 0.000 1.092 42 H CA -0.657 55.320 56.048 -0.118 0.000 1.285 42 H CB 1.113 30.766 29.762 -0.182 0.000 1.875 42 H HN 0.003 nan 8.280 nan 0.000 0.512 43 H N 4.618 123.318 119.070 -0.618 0.000 3.093 43 H HA 0.437 5.324 4.556 0.551 0.000 0.311 43 H C -1.262 173.870 175.328 -0.327 0.000 1.294 43 H CA -0.471 55.385 56.048 -0.321 0.000 1.628 43 H CB 0.208 29.879 29.762 -0.151 0.000 1.874 43 H HN 0.732 nan 8.280 nan 0.000 0.574 44 R N 2.692 123.061 120.500 -0.219 0.000 2.698 44 R HA 0.428 5.100 4.340 0.554 0.000 0.275 44 R C -0.714 175.585 176.300 -0.000 0.000 1.001 44 R CA -1.199 54.811 56.100 -0.150 0.000 0.896 44 R CB 2.766 33.026 30.300 -0.066 0.000 1.218 44 R HN 0.342 nan 8.270 nan 0.000 0.462 45 R N 1.317 121.795 120.500 -0.037 0.000 2.265 45 R HA 0.193 4.865 4.340 0.554 0.000 0.314 45 R C 0.140 176.464 176.300 0.041 0.000 1.053 45 R CA -0.025 56.081 56.100 0.010 0.000 0.931 45 R CB 0.847 31.131 30.300 -0.027 0.000 1.024 45 R HN 0.815 nan 8.270 nan 0.000 0.457 46 S N 3.056 118.803 115.700 0.077 0.000 2.671 46 S HA 0.231 5.033 4.470 0.554 0.000 0.272 46 S C 0.956 175.572 174.600 0.026 0.000 1.174 46 S CA -0.747 57.504 58.200 0.086 0.000 1.004 46 S CB 1.141 64.430 63.200 0.150 0.000 1.077 46 S HN 0.666 nan 8.310 nan 0.000 0.553 47 R N -0.335 120.155 120.500 -0.017 0.000 2.185 47 R HA -0.038 4.634 4.340 0.554 0.000 0.247 47 R C 1.300 177.362 176.300 -0.395 0.000 1.159 47 R CA 1.942 57.891 56.100 -0.253 0.000 0.988 47 R CB -0.985 29.064 30.300 -0.419 0.000 0.871 47 R HN 0.796 nan 8.270 nan 0.000 0.458 48 Y N -1.275 119.038 120.300 0.022 0.000 2.581 48 Y HA 0.251 5.138 4.550 0.561 0.000 0.271 48 Y C 0.585 176.500 175.900 0.025 0.000 1.100 48 Y CA -0.189 57.925 58.100 0.023 0.000 1.281 48 Y CB 0.599 39.075 38.460 0.027 0.000 1.237 48 Y HN -0.002 nan 8.280 nan 0.000 0.514 49 Q N -0.683 119.219 119.800 0.170 0.000 2.630 49 Q HA 0.261 4.934 4.340 0.554 0.000 0.295 49 Q C -2.005 174.055 176.000 0.100 0.000 0.944 49 Q CA -0.999 54.877 55.803 0.121 0.000 0.766 49 Q CB 1.790 30.603 28.738 0.126 0.000 1.471 49 Q HN -0.038 nan 8.270 nan 0.000 0.416 50 D N 1.004 121.461 120.400 0.094 0.000 2.317 50 D HA 0.387 5.359 4.640 0.554 0.000 0.252 50 D C -0.913 175.474 176.300 0.145 0.000 1.174 50 D CA -0.101 53.968 54.000 0.115 0.000 0.866 50 D CB 0.544 41.422 40.800 0.130 0.000 1.127 50 D HN 0.426 nan 8.370 nan 0.000 0.467 51 I N 4.694 125.373 120.570 0.182 0.000 2.330 51 I HA 0.301 4.804 4.170 0.554 0.000 0.289 51 I C -0.687 175.585 176.117 0.259 0.000 1.001 51 I CA -1.038 60.379 61.300 0.196 0.000 1.193 51 I CB 1.299 39.430 38.000 0.217 0.000 1.345 51 I HN 0.279 nan 8.210 nan 0.000 0.461 52 L N 8.319 129.613 121.223 0.118 0.000 2.385 52 L HA 0.743 5.416 4.340 0.554 0.000 0.273 52 L C -1.327 175.503 176.870 -0.067 0.000 0.990 52 L CA -0.349 54.496 54.840 0.007 0.000 0.821 52 L CB 1.905 43.827 42.059 -0.228 0.000 1.279 52 L HN 0.306 nan 8.230 nan 0.000 0.412 53 V N 5.502 125.369 119.914 -0.079 0.000 2.656 53 V HA 0.647 5.099 4.120 0.554 0.000 0.307 53 V C -0.658 175.335 176.094 -0.168 0.000 1.051 53 V CA -0.424 61.740 62.300 -0.227 0.000 0.893 53 V CB 1.498 33.095 31.823 -0.378 0.000 0.999 53 V HN 0.719 nan 8.190 nan 0.000 0.426 54 F N 1.342 121.125 119.950 -0.279 0.000 2.599 54 F HA 0.714 5.579 4.527 0.563 0.000 0.311 54 F C -0.485 175.221 175.800 -0.155 0.000 1.076 54 F CA -1.305 56.559 58.000 -0.226 0.000 0.937 54 F CB 1.651 40.525 39.000 -0.210 0.000 1.282 54 F HN 0.424 nan 8.300 nan 0.000 0.460 55 R N 2.668 123.198 120.500 0.049 0.000 2.242 55 R HA 0.419 5.092 4.340 0.554 0.000 0.334 55 R C -0.343 176.061 176.300 0.174 0.000 1.071 55 R CA -0.048 56.073 56.100 0.035 0.000 0.922 55 R CB 0.661 30.988 30.300 0.044 0.000 1.023 55 R HN 1.011 nan 8.270 nan 0.000 0.458 56 S N 2.953 118.726 115.700 0.122 0.000 2.652 56 S HA 0.135 4.937 4.470 0.554 0.000 0.270 56 S C 1.011 175.673 174.600 0.103 0.000 1.243 56 S CA -0.764 57.577 58.200 0.236 0.000 0.999 56 S CB 1.865 65.206 63.200 0.235 0.000 0.973 56 S HN 0.770 nan 8.310 nan 0.000 0.544 57 K N 0.154 120.582 120.400 0.046 0.000 2.057 57 K HA -0.106 4.547 4.320 0.554 0.000 0.207 57 K C 1.484 178.097 176.600 0.022 0.000 1.049 57 K CA 1.895 58.181 56.287 -0.003 0.000 0.931 57 K CB -0.546 31.907 32.500 -0.079 0.000 0.714 57 K HN 0.913 nan 8.250 nan 0.000 0.440 58 T N -3.750 110.847 114.554 0.072 0.000 3.043 58 T HA 0.125 4.807 4.350 0.554 0.000 0.272 58 T C 0.622 175.252 174.700 -0.115 0.000 0.990 58 T CA -0.445 61.658 62.100 0.006 0.000 0.897 58 T CB 0.058 68.938 68.868 0.019 0.000 1.111 58 T HN 0.093 nan 8.240 nan 0.000 0.529 59 Y N 1.912 122.225 120.300 0.021 0.000 2.612 59 Y HA 0.534 5.414 4.550 0.551 0.000 0.250 59 Y C 1.729 177.623 175.900 -0.010 0.000 1.175 59 Y CA -0.325 57.786 58.100 0.017 0.000 1.205 59 Y CB 0.591 39.064 38.460 0.021 0.000 1.201 59 Y HN 0.530 nan 8.280 nan 0.000 0.532 60 G N 1.028 109.863 108.800 0.058 0.000 2.569 60 G HA2 -0.320 3.973 3.960 0.554 0.000 0.259 60 G HA3 -0.320 3.973 3.960 0.554 0.000 0.259 60 G C -0.301 174.587 174.900 -0.020 0.000 1.263 60 G CA -0.375 44.739 45.100 0.025 0.000 0.928 60 G HN 0.257 nan 8.290 nan 0.000 0.572 61 N N -0.400 118.276 118.700 -0.040 0.000 2.525 61 N HA 0.482 5.554 4.740 0.554 0.000 0.271 61 N C -0.114 175.251 175.510 -0.242 0.000 1.194 61 N CA 0.031 53.000 53.050 -0.134 0.000 0.964 61 N CB 1.517 39.973 38.487 -0.052 0.000 1.126 61 N HN 0.664 nan 8.380 nan 0.000 0.452 62 V N 2.529 122.138 119.914 -0.509 0.000 2.482 62 V HA 0.268 4.720 4.120 0.554 0.000 0.295 62 V C -0.424 175.329 176.094 -0.568 0.000 1.026 62 V CA -0.865 61.050 62.300 -0.642 0.000 0.856 62 V CB 1.641 32.751 31.823 -1.189 0.000 1.001 62 V HN 0.436 nan 8.190 nan 0.000 0.424 63 L N 7.120 128.157 121.223 -0.311 0.000 2.276 63 L HA 0.729 5.401 4.340 0.554 0.000 0.286 63 L C -0.509 176.249 176.870 -0.187 0.000 1.061 63 L CA 0.309 55.025 54.840 -0.207 0.000 0.807 63 L CB 1.482 43.482 42.059 -0.099 0.000 1.177 63 L HN 0.446 nan 8.230 nan 0.000 0.429 64 V N 6.664 126.481 119.914 -0.160 0.000 2.487 64 V HA 0.460 4.912 4.120 0.554 0.000 0.298 64 V C -0.218 175.867 176.094 -0.014 0.000 1.028 64 V CA -0.576 61.662 62.300 -0.104 0.000 0.860 64 V CB 1.575 33.269 31.823 -0.216 0.000 0.991 64 V HN 0.606 nan 8.190 nan 0.000 0.427 65 L N 3.781 125.018 121.223 0.024 0.000 2.325 65 L HA 0.553 5.226 4.340 0.554 0.000 0.281 65 L C 0.032 176.946 176.870 0.074 0.000 1.004 65 L CA -0.637 54.236 54.840 0.055 0.000 0.823 65 L CB 1.575 43.662 42.059 0.047 0.000 1.236 65 L HN 0.654 nan 8.230 nan 0.000 0.415 66 D N 3.447 123.899 120.400 0.087 0.000 2.737 66 D HA -0.215 4.757 4.640 0.554 0.000 0.233 66 D C 1.191 177.549 176.300 0.098 0.000 1.155 66 D CA 1.514 55.564 54.000 0.084 0.000 0.667 66 D CB -0.655 40.180 40.800 0.059 0.000 1.060 66 D HN 1.118 nan 8.370 nan 0.000 0.427 67 G N -2.386 106.498 108.800 0.140 0.000 2.179 67 G HA2 -0.308 3.985 3.960 0.554 0.000 0.260 67 G HA3 -0.308 3.985 3.960 0.554 0.000 0.260 67 G C 0.339 175.413 174.900 0.290 0.000 0.977 67 G CA 0.285 45.524 45.100 0.232 0.000 0.641 67 G HN 0.589 nan 8.290 nan 0.000 0.533 68 V N 1.986 122.020 119.914 0.200 0.000 2.435 68 V HA 0.500 4.953 4.120 0.554 0.000 0.290 68 V C 1.057 177.229 176.094 0.131 0.000 1.030 68 V CA -0.901 61.535 62.300 0.227 0.000 0.881 68 V CB 1.673 33.622 31.823 0.210 0.000 0.983 68 V HN 0.318 nan 8.190 nan 0.000 0.445 69 I N 4.958 125.604 120.570 0.126 0.000 2.752 69 I HA -0.044 4.459 4.170 0.554 0.000 0.286 69 I C 1.447 177.465 176.117 -0.164 0.000 1.180 69 I CA 0.198 61.481 61.300 -0.029 0.000 1.404 69 I CB 0.571 38.551 38.000 -0.033 0.000 1.389 69 I HN 0.709 nan 8.210 nan 0.000 0.549 70 Q N 5.556 125.267 119.800 -0.147 0.000 2.062 70 Q HA 0.022 4.694 4.340 0.554 0.000 0.196 70 Q C 0.480 176.355 176.000 -0.209 0.000 0.967 70 Q CA 0.824 56.523 55.803 -0.174 0.000 0.832 70 Q CB 0.088 28.776 28.738 -0.083 0.000 0.899 70 Q HN 0.894 nan 8.270 nan 0.000 0.442 71 C N -2.238 116.972 119.300 -0.150 0.000 3.303 71 C HA 0.747 5.539 4.460 0.554 0.000 0.340 71 C C -0.454 174.485 174.990 -0.086 0.000 1.274 71 C CA -0.685 58.281 59.018 -0.086 0.000 1.234 71 C CB 1.309 29.037 27.740 -0.020 0.000 1.532 71 C HN 0.376 nan 8.230 nan 0.000 0.483 72 T N -1.846 112.696 114.554 -0.019 0.000 2.893 72 T HA 0.543 5.225 4.350 0.554 0.000 0.293 72 T C 0.404 175.148 174.700 0.073 0.000 1.027 72 T CA -0.270 61.835 62.100 0.008 0.000 0.988 72 T CB 1.701 70.618 68.868 0.082 0.000 1.043 72 T HN 0.822 nan 8.240 nan 0.000 0.461 73 E N 1.001 121.239 120.200 0.064 0.000 2.160 73 E HA -0.172 4.511 4.350 0.554 0.000 0.195 73 E C 2.102 178.789 176.600 0.145 0.000 0.991 73 E CA 0.840 57.296 56.400 0.094 0.000 0.810 73 E CB 0.004 29.743 29.700 0.065 0.000 0.742 73 E HN 0.673 nan 8.360 nan 0.000 0.466 74 R N 1.279 121.870 120.500 0.152 0.000 2.092 74 R HA -0.146 4.526 4.340 0.554 0.000 0.231 74 R C 1.120 177.581 176.300 0.268 0.000 1.119 74 R CA 1.977 58.172 56.100 0.159 0.000 0.970 74 R CB 0.167 30.469 30.300 0.003 0.000 0.864 74 R HN 0.185 nan 8.270 nan 0.000 0.440 75 D N -0.856 119.669 120.400 0.209 0.000 2.500 75 D HA -0.067 4.906 4.640 0.554 0.000 0.217 75 D C 0.920 177.123 176.300 -0.161 0.000 1.159 75 D CA 0.115 54.118 54.000 0.005 0.000 0.828 75 D CB 0.122 40.966 40.800 0.073 0.000 1.039 75 D HN 0.417 nan 8.370 nan 0.000 0.512 76 E N 1.047 121.277 120.200 0.051 0.000 2.209 76 E HA -0.208 4.475 4.350 0.554 0.000 0.196 76 E C 1.767 178.395 176.600 0.045 0.000 0.993 76 E CA 1.145 57.587 56.400 0.070 0.000 0.819 76 E CB -1.309 28.464 29.700 0.122 0.000 0.745 76 E HN 0.453 nan 8.360 nan 0.000 0.477 77 F N 2.051 122.053 119.950 0.088 0.000 2.161 77 F HA -0.165 4.692 4.527 0.549 0.000 0.300 77 F C 2.021 177.834 175.800 0.022 0.000 1.089 77 F CA 1.216 59.257 58.000 0.070 0.000 1.282 77 F CB -1.217 37.835 39.000 0.085 0.000 1.010 77 F HN 0.046 nan 8.300 nan 0.000 0.485 78 S N 0.290 115.517 115.700 -0.789 0.000 2.359 78 S HA -0.342 4.460 4.470 0.554 0.000 0.222 78 S C 1.894 176.203 174.600 -0.486 0.000 1.038 78 S CA 1.459 59.177 58.200 -0.803 0.000 1.051 78 S CB -1.693 60.840 63.200 -1.112 0.000 0.944 78 S HN 0.644 nan 8.310 nan 0.000 0.433 79 Y N 2.257 122.322 120.300 -0.391 0.000 2.145 79 Y HA -0.170 4.706 4.550 0.544 0.000 0.286 79 Y C 2.733 178.573 175.900 -0.101 0.000 1.145 79 Y CA 1.966 59.950 58.100 -0.192 0.000 1.148 79 Y CB -0.536 37.817 38.460 -0.179 0.000 0.981 79 Y HN 0.132 nan 8.280 nan 0.000 0.507 80 Q N 0.713 120.525 119.800 0.019 0.000 2.050 80 Q HA -0.173 4.500 4.340 0.554 0.000 0.202 80 Q C 2.136 178.062 176.000 -0.124 0.000 0.980 80 Q CA 2.255 58.049 55.803 -0.015 0.000 0.840 80 Q CB -0.275 28.518 28.738 0.092 0.000 0.898 80 Q HN 0.642 nan 8.270 nan 0.000 0.424 81 E N -0.970 119.192 120.200 -0.063 0.000 2.106 81 E HA -0.131 4.551 4.350 0.554 0.000 0.192 81 E C 1.821 178.292 176.600 -0.216 0.000 0.984 81 E CA 0.924 57.288 56.400 -0.060 0.000 0.806 81 E CB -0.024 29.762 29.700 0.143 0.000 0.750 81 E HN 0.298 nan 8.360 nan 0.000 0.458 82 M N 0.307 119.727 119.600 -0.300 0.000 2.193 82 M HA -0.041 4.772 4.480 0.554 0.000 0.265 82 M C 2.492 178.308 176.300 -0.806 0.000 1.071 82 M CA 0.958 55.982 55.300 -0.459 0.000 1.140 82 M CB -0.564 31.722 32.600 -0.524 0.000 1.369 82 M HN 0.154 nan 8.290 nan 0.000 0.423 83 I N 0.372 120.390 120.570 -0.920 0.000 2.361 83 I HA -0.248 4.255 4.170 0.554 0.000 0.251 83 I C 2.295 178.122 176.117 -0.483 0.000 1.133 83 I CA 1.117 61.927 61.300 -0.817 0.000 1.413 83 I CB -0.016 37.587 38.000 -0.661 0.000 1.073 83 I HN 0.186 nan 8.210 nan 0.000 0.424 84 A N 0.450 123.034 122.820 -0.394 0.000 1.855 84 A HA -0.132 4.520 4.320 0.554 0.000 0.213 84 A C 2.026 179.401 177.584 -0.348 0.000 1.195 84 A CA 1.394 53.245 52.037 -0.309 0.000 0.610 84 A CB -0.573 18.291 19.000 -0.226 0.000 0.837 84 A HN 0.441 nan 8.150 nan 0.000 0.444 85 N N 0.015 118.453 118.700 -0.436 0.000 2.376 85 N HA 0.021 5.093 4.740 0.554 0.000 0.177 85 N C 1.747 177.045 175.510 -0.353 0.000 1.024 85 N CA 0.747 53.463 53.050 -0.558 0.000 0.893 85 N CB -0.245 37.497 38.487 -1.243 0.000 0.980 85 N HN 0.420 nan 8.380 nan 0.000 0.439 86 L N 1.676 122.715 121.223 -0.306 0.000 1.971 86 L HA -0.162 4.511 4.340 0.554 0.000 0.215 86 L C -0.398 176.518 176.870 0.076 0.000 1.072 86 L CA 1.762 56.523 54.840 -0.133 0.000 0.758 86 L CB -1.735 40.093 42.059 -0.386 0.000 0.889 86 L HN 0.167 nan 8.230 nan 0.000 0.433 87 P HA -0.130 nan 4.420 nan 0.000 0.218 87 P C 1.981 179.332 177.300 0.085 0.000 1.152 87 P CA 1.383 64.542 63.100 0.099 0.000 0.826 87 P CB 0.107 31.802 31.700 -0.007 0.000 0.790 88 L N -0.304 120.874 121.223 -0.076 0.000 2.046 88 L HA -0.142 4.530 4.340 0.554 0.000 0.208 88 L C 2.572 179.449 176.870 0.011 0.000 1.077 88 L CA 1.580 56.328 54.840 -0.153 0.000 0.747 88 L CB -1.049 40.685 42.059 -0.541 0.000 0.896 88 L HN 0.028 nan 8.230 nan 0.000 0.432 89 C N -1.238 118.120 119.300 0.097 0.000 2.576 89 C HA 0.020 4.812 4.460 0.554 0.000 0.267 89 C C 2.412 177.499 174.990 0.162 0.000 1.364 89 C CA 0.190 59.314 59.018 0.176 0.000 1.723 89 C CB -0.850 27.043 27.740 0.254 0.000 1.778 89 C HN 0.378 nan 8.230 nan 0.000 0.572 90 S N -0.880 114.959 115.700 0.231 0.000 2.577 90 S HA 0.065 4.867 4.470 0.554 0.000 0.219 90 S C 0.220 174.859 174.600 0.065 0.000 0.962 90 S CA 0.145 58.445 58.200 0.167 0.000 0.921 90 S CB -0.372 63.042 63.200 0.358 0.000 0.789 90 S HN 0.723 nan 8.310 nan 0.000 0.497 91 H N 1.757 120.834 119.070 0.011 0.000 2.529 91 H HA 0.293 5.183 4.556 0.556 0.000 0.348 91 H C -2.497 172.826 175.328 -0.009 0.000 1.079 91 H CA -1.905 54.135 56.048 -0.013 0.000 1.198 91 H CB 2.401 32.163 29.762 -0.001 0.000 1.521 91 H HN -0.103 nan 8.280 nan 0.000 0.514 92 P HA -0.040 nan 4.420 nan 0.000 0.225 92 P C 0.079 177.475 177.300 0.160 0.000 1.156 92 P CA 0.788 63.914 63.100 0.043 0.000 0.787 92 P CB 0.722 32.385 31.700 -0.061 0.000 0.802 93 N N -0.824 118.107 118.700 0.386 0.000 2.805 93 N HA 0.167 5.240 4.740 0.554 0.000 0.216 93 N C -3.075 172.492 175.510 0.096 0.000 1.447 93 N CA -1.487 51.695 53.050 0.221 0.000 0.785 93 N CB 0.597 39.169 38.487 0.141 0.000 1.458 93 N HN -0.063 nan 8.380 nan 0.000 0.547 94 P HA 0.371 nan 4.420 nan 0.000 0.287 94 P C -0.049 177.155 177.300 -0.159 0.000 1.294 94 P CA -0.175 62.684 63.100 -0.402 0.000 0.776 94 P CB 1.623 33.054 31.700 -0.449 0.000 0.889 95 R N 2.085 122.515 120.500 -0.117 0.000 2.342 95 R HA 0.199 4.871 4.340 0.554 0.000 0.204 95 R C 0.188 176.477 176.300 -0.019 0.000 0.882 95 R CA 0.180 56.255 56.100 -0.043 0.000 1.041 95 R CB 0.581 30.869 30.300 -0.020 0.000 1.188 95 R HN 0.411 nan 8.270 nan 0.000 0.598 96 K N 1.494 121.889 120.400 -0.009 0.000 2.450 96 K HA 0.435 5.087 4.320 0.554 0.000 0.257 96 K C -1.236 175.480 176.600 0.194 0.000 0.953 96 K CA -0.328 56.013 56.287 0.090 0.000 0.844 96 K CB 3.059 35.590 32.500 0.053 0.000 1.103 96 K HN -0.214 nan 8.250 nan 0.000 0.429 97 V N 3.556 123.579 119.914 0.182 0.000 2.735 97 V HA 0.436 4.889 4.120 0.554 0.000 0.310 97 V C -1.238 174.798 176.094 -0.097 0.000 1.061 97 V CA -1.035 61.283 62.300 0.030 0.000 0.913 97 V CB 1.892 33.673 31.823 -0.071 0.000 1.005 97 V HN 0.528 nan 8.190 nan 0.000 0.428 98 L N 5.835 126.797 121.223 -0.435 0.000 2.333 98 L HA 0.681 5.354 4.340 0.554 0.000 0.280 98 L C -0.716 175.943 176.870 -0.353 0.000 1.004 98 L CA 0.004 54.446 54.840 -0.663 0.000 0.820 98 L CB 1.253 42.498 42.059 -1.358 0.000 1.247 98 L HN 0.553 nan 8.230 nan 0.000 0.416 99 I N 6.104 126.524 120.570 -0.250 0.000 2.339 99 I HA 0.379 4.881 4.170 0.554 0.000 0.290 99 I C -0.477 175.549 176.117 -0.152 0.000 0.994 99 I CA -0.600 60.601 61.300 -0.165 0.000 1.191 99 I CB 1.479 39.407 38.000 -0.121 0.000 1.343 99 I HN 0.377 nan 8.210 nan 0.000 0.458 100 I N 5.582 126.095 120.570 -0.095 0.000 2.331 100 I HA 0.486 4.988 4.170 0.554 0.000 0.292 100 I C 0.983 177.086 176.117 -0.024 0.000 0.998 100 I CA 0.364 61.632 61.300 -0.054 0.000 1.267 100 I CB 0.397 38.426 38.000 0.049 0.000 1.386 100 I HN 0.937 nan 8.210 nan 0.000 0.476 101 G N 5.129 113.909 108.800 -0.034 0.000 2.509 101 G HA2 -0.068 4.224 3.960 0.554 0.000 0.256 101 G HA3 -0.068 4.224 3.960 0.554 0.000 0.256 101 G C 0.625 175.534 174.900 0.014 0.000 1.152 101 G CA 0.267 45.364 45.100 -0.006 0.000 0.951 101 G HN 1.635 nan 8.290 nan 0.000 0.559 102 G N -0.566 108.261 108.800 0.045 0.000 2.273 102 G HA2 0.166 4.459 3.960 0.554 0.000 0.280 102 G HA3 0.166 4.459 3.960 0.554 0.000 0.280 102 G C 1.851 176.801 174.900 0.084 0.000 1.047 102 G CA 1.248 46.382 45.100 0.056 0.000 0.869 102 G HN 2.352 nan 8.290 nan 0.000 0.502 103 G N 0.436 109.296 108.800 0.100 0.000 2.471 103 G HA2 0.005 4.297 3.960 0.554 0.000 0.219 103 G HA3 0.005 4.297 3.960 0.554 0.000 0.219 103 G C 1.263 176.299 174.900 0.228 0.000 1.125 103 G CA 1.461 46.656 45.100 0.159 0.000 0.775 103 G HN 0.816 nan 8.290 nan 0.000 0.548 104 D N -1.080 119.412 120.400 0.152 0.000 2.312 104 D HA 0.203 5.175 4.640 0.554 0.000 0.211 104 D C 1.875 178.273 176.300 0.162 0.000 0.964 104 D CA 1.072 55.164 54.000 0.152 0.000 0.877 104 D CB -0.395 40.460 40.800 0.091 0.000 0.924 104 D HN 0.447 nan 8.370 nan 0.000 0.515 105 G N -0.819 108.010 108.800 0.048 0.000 2.195 105 G HA2 -0.266 4.027 3.960 0.554 0.000 0.246 105 G HA3 -0.266 4.027 3.960 0.554 0.000 0.246 105 G C 1.261 176.054 174.900 -0.178 0.000 0.984 105 G CA 0.376 45.303 45.100 -0.288 0.000 0.633 105 G HN 0.676 nan 8.290 nan 0.000 0.525 106 G N 0.412 109.189 108.800 -0.037 0.000 2.421 106 G HA2 0.035 4.327 3.960 0.554 0.000 0.216 106 G HA3 0.035 4.327 3.960 0.554 0.000 0.216 106 G C 1.814 176.706 174.900 -0.014 0.000 1.171 106 G CA 2.253 47.356 45.100 0.006 0.000 0.775 106 G HN 0.983 nan 8.290 nan 0.000 0.543 107 V N 1.083 120.987 119.914 -0.016 0.000 2.343 107 V HA -0.129 4.324 4.120 0.554 0.000 0.247 107 V C 2.683 178.722 176.094 -0.091 0.000 1.051 107 V CA 1.423 63.690 62.300 -0.054 0.000 1.036 107 V CB -0.511 31.284 31.823 -0.047 0.000 0.654 107 V HN 0.336 nan 8.190 nan 0.000 0.451 108 L N 0.258 121.406 121.223 -0.126 0.000 2.012 108 L HA -0.233 4.440 4.340 0.554 0.000 0.210 108 L C 2.743 179.538 176.870 -0.125 0.000 1.073 108 L CA 2.331 57.077 54.840 -0.157 0.000 0.748 108 L CB -0.634 41.260 42.059 -0.276 0.000 0.891 108 L HN 0.345 nan 8.230 nan 0.000 0.431 109 R N -0.209 120.218 120.500 -0.123 0.000 2.112 109 R HA -0.232 4.441 4.340 0.554 0.000 0.242 109 R C 2.042 178.321 176.300 -0.035 0.000 1.137 109 R CA 2.153 58.211 56.100 -0.071 0.000 0.944 109 R CB -0.117 30.157 30.300 -0.044 0.000 0.857 109 R HN 0.454 nan 8.270 nan 0.000 0.435 110 E N -0.056 120.126 120.200 -0.030 0.000 2.072 110 E HA -0.114 4.569 4.350 0.554 0.000 0.191 110 E C 2.177 178.786 176.600 0.016 0.000 0.985 110 E CA 1.080 57.475 56.400 -0.008 0.000 0.801 110 E CB -0.274 29.409 29.700 -0.029 0.000 0.750 110 E HN 0.239 nan 8.360 nan 0.000 0.452 111 V N 2.067 121.956 119.914 -0.041 0.000 2.332 111 V HA -0.218 4.235 4.120 0.554 0.000 0.248 111 V C 2.731 178.836 176.094 0.019 0.000 1.055 111 V CA 1.856 64.120 62.300 -0.061 0.000 1.038 111 V CB -0.867 30.888 31.823 -0.113 0.000 0.651 111 V HN 0.237 nan 8.190 nan 0.000 0.450 112 V N -1.745 118.170 119.914 0.002 0.000 2.867 112 V HA -0.184 4.268 4.120 0.554 0.000 0.260 112 V C 2.154 178.271 176.094 0.039 0.000 1.099 112 V CA 1.702 64.010 62.300 0.013 0.000 1.122 112 V CB -1.029 30.786 31.823 -0.014 0.000 0.708 112 V HN 0.507 nan 8.190 nan 0.000 0.490 113 K N -0.558 119.876 120.400 0.057 0.000 2.209 113 K HA -0.058 4.595 4.320 0.554 0.000 0.204 113 K C 0.731 177.329 176.600 -0.004 0.000 1.048 113 K CA 0.843 57.143 56.287 0.021 0.000 0.940 113 K CB -0.286 32.215 32.500 0.002 0.000 0.729 113 K HN 0.662 nan 8.250 nan 0.000 0.451 114 H N 1.402 120.450 119.070 -0.036 0.000 2.878 114 H HA 0.020 4.907 4.556 0.552 0.000 0.290 114 H C -1.680 173.635 175.328 -0.021 0.000 1.065 114 H CA -1.472 54.559 56.048 -0.029 0.000 1.477 114 H CB 1.059 30.797 29.762 -0.039 0.000 1.484 114 H HN 0.068 nan 8.280 nan 0.000 0.504 115 P HA -0.155 nan 4.420 nan 0.000 0.222 115 P C 1.523 178.848 177.300 0.042 0.000 1.147 115 P CA 0.963 64.080 63.100 0.030 0.000 0.790 115 P CB 0.252 31.956 31.700 0.005 0.000 0.780 116 S N -0.906 114.833 115.700 0.064 0.000 2.428 116 S HA -0.028 4.774 4.470 0.554 0.000 0.230 116 S C 1.028 175.645 174.600 0.028 0.000 1.014 116 S CA 0.207 58.435 58.200 0.047 0.000 0.957 116 S CB -1.406 61.829 63.200 0.058 0.000 0.784 116 S HN -0.071 nan 8.310 nan 0.000 0.499 117 V N 2.881 122.817 119.914 0.037 0.000 2.450 117 V HA 0.148 4.601 4.120 0.554 0.000 0.281 117 V C 1.041 177.144 176.094 0.014 0.000 1.019 117 V CA 0.266 62.571 62.300 0.009 0.000 1.062 117 V CB 0.356 32.177 31.823 -0.003 0.000 0.979 117 V HN 0.486 nan 8.190 nan 0.000 0.477 118 E N 2.334 122.540 120.200 0.010 0.000 2.251 118 E HA 0.098 4.781 4.350 0.554 0.000 0.194 118 E C 0.686 177.299 176.600 0.021 0.000 0.964 118 E CA 0.345 56.754 56.400 0.014 0.000 0.868 118 E CB 0.609 30.316 29.700 0.010 0.000 0.828 118 E HN 0.584 nan 8.360 nan 0.000 0.481 119 S N 0.389 116.106 115.700 0.029 0.000 2.619 119 S HA 0.407 5.209 4.470 0.554 0.000 0.280 119 S C -1.385 173.255 174.600 0.065 0.000 1.150 119 S CA -0.710 57.520 58.200 0.050 0.000 0.978 119 S CB 1.408 64.644 63.200 0.061 0.000 1.041 119 S HN -0.074 nan 8.310 nan 0.000 0.485 120 V N 5.135 125.080 119.914 0.052 0.000 2.407 120 V HA 0.492 4.944 4.120 0.554 0.000 0.291 120 V C -0.340 175.785 176.094 0.050 0.000 1.018 120 V CA -0.766 61.554 62.300 0.033 0.000 0.842 120 V CB 1.586 33.396 31.823 -0.022 0.000 0.996 120 V HN 0.703 nan 8.190 nan 0.000 0.426 121 V N 4.935 124.895 119.914 0.076 0.000 2.406 121 V HA 0.376 4.829 4.120 0.554 0.000 0.272 121 V C 0.091 176.140 176.094 -0.075 0.000 1.043 121 V CA -0.243 62.093 62.300 0.060 0.000 0.915 121 V CB 1.366 33.315 31.823 0.210 0.000 0.988 121 V HN 0.968 nan 8.190 nan 0.000 0.466 122 Q N 3.891 123.654 119.800 -0.062 0.000 2.333 122 Q HA 0.403 5.075 4.340 0.554 0.000 0.265 122 Q C -1.036 174.874 176.000 -0.150 0.000 0.989 122 Q CA -0.453 55.289 55.803 -0.102 0.000 0.842 122 Q CB 1.551 30.271 28.738 -0.031 0.000 1.262 122 Q HN 0.816 nan 8.270 nan 0.000 0.451 123 C N 4.789 123.920 119.300 -0.282 0.000 2.225 123 C HA 0.505 5.298 4.460 0.554 0.000 0.323 123 C C -0.643 174.249 174.990 -0.163 0.000 1.164 123 C CA -0.317 58.497 59.018 -0.340 0.000 1.565 123 C CB -0.095 27.149 27.740 -0.826 0.000 2.124 123 C HN 0.888 nan 8.230 nan 0.000 0.461 124 E N 4.101 124.242 120.200 -0.099 0.000 2.187 124 E HA 0.345 5.027 4.350 0.554 0.000 0.268 124 E C 0.218 176.752 176.600 -0.110 0.000 0.896 124 E CA -0.490 55.867 56.400 -0.072 0.000 0.766 124 E CB 1.093 30.783 29.700 -0.017 0.000 1.142 124 E HN 0.688 nan 8.360 nan 0.000 0.408 125 I N 2.378 122.847 120.570 -0.167 0.000 2.500 125 I HA 0.049 4.551 4.170 0.554 0.000 0.252 125 I C 0.029 175.904 176.117 -0.404 0.000 1.142 125 I CA 0.722 61.836 61.300 -0.310 0.000 1.451 125 I CB 0.530 38.278 38.000 -0.420 0.000 1.093 125 I HN 0.452 nan 8.210 nan 0.000 0.430 126 D N 0.964 121.204 120.400 -0.266 0.000 2.477 126 D HA 0.094 5.067 4.640 0.554 0.000 0.239 126 D C 0.876 177.155 176.300 -0.035 0.000 1.102 126 D CA -0.112 53.804 54.000 -0.139 0.000 0.901 126 D CB 0.874 41.629 40.800 -0.075 0.000 1.026 126 D HN 0.226 nan 8.370 nan 0.000 0.515 127 E N 1.436 121.627 120.200 -0.014 0.000 2.130 127 E HA -0.208 4.475 4.350 0.554 0.000 0.196 127 E C 0.726 177.313 176.600 -0.022 0.000 0.998 127 E CA 1.022 57.406 56.400 -0.027 0.000 0.806 127 E CB 0.321 30.009 29.700 -0.020 0.000 0.738 127 E HN 0.480 nan 8.360 nan 0.000 0.459 128 D N 0.225 120.640 120.400 0.024 0.000 2.133 128 D HA -0.156 4.816 4.640 0.554 0.000 0.195 128 D C 2.009 178.309 176.300 0.001 0.000 0.997 128 D CA 0.852 54.867 54.000 0.025 0.000 0.840 128 D CB -0.319 40.527 40.800 0.077 0.000 0.947 128 D HN 0.039 nan 8.370 nan 0.000 0.452 129 V N 0.955 120.877 119.914 0.013 0.000 2.332 129 V HA -0.236 4.217 4.120 0.554 0.000 0.248 129 V C 2.488 178.574 176.094 -0.014 0.000 1.055 129 V CA 1.186 63.493 62.300 0.011 0.000 1.038 129 V CB -0.403 31.435 31.823 0.025 0.000 0.651 129 V HN 0.208 nan 8.190 nan 0.000 0.450 130 I N -0.241 120.297 120.570 -0.052 0.000 2.127 130 I HA -0.332 4.171 4.170 0.554 0.000 0.241 130 I C 2.741 178.752 176.117 -0.176 0.000 1.075 130 I CA 1.777 62.989 61.300 -0.147 0.000 1.334 130 I CB -0.509 37.324 38.000 -0.278 0.000 1.040 130 I HN 0.363 nan 8.210 nan 0.000 0.405 131 Q N 0.144 119.858 119.800 -0.143 0.000 2.096 131 Q HA -0.223 4.449 4.340 0.554 0.000 0.204 131 Q C 2.419 178.346 176.000 -0.122 0.000 0.982 131 Q CA 2.137 57.860 55.803 -0.132 0.000 0.850 131 Q CB -0.477 28.202 28.738 -0.098 0.000 0.901 131 Q HN 0.628 nan 8.270 nan 0.000 0.422 132 V N -1.541 118.317 119.914 -0.093 0.000 2.667 132 V HA -0.137 4.316 4.120 0.554 0.000 0.252 132 V C 1.851 177.967 176.094 0.037 0.000 1.065 132 V CA 1.939 64.206 62.300 -0.055 0.000 1.083 132 V CB -0.083 31.658 31.823 -0.138 0.000 0.692 132 V HN 0.164 nan 8.190 nan 0.000 0.468 133 S N -0.032 115.680 115.700 0.019 0.000 2.387 133 S HA -0.061 4.741 4.470 0.554 0.000 0.226 133 S C 1.881 176.502 174.600 0.035 0.000 1.026 133 S CA 1.621 59.859 58.200 0.063 0.000 0.972 133 S CB -0.279 62.982 63.200 0.102 0.000 0.814 133 S HN 0.679 nan 8.310 nan 0.000 0.477 134 K N 1.333 121.717 120.400 -0.027 0.000 2.032 134 K HA -0.122 4.531 4.320 0.554 0.000 0.209 134 K C 2.230 178.760 176.600 -0.116 0.000 1.048 134 K CA 1.354 57.608 56.287 -0.055 0.000 0.927 134 K CB -0.097 32.337 32.500 -0.109 0.000 0.712 134 K HN 0.168 nan 8.250 nan 0.000 0.441 135 K N -0.411 119.847 120.400 -0.237 0.000 2.025 135 K HA -0.085 4.568 4.320 0.554 0.000 0.207 135 K C 1.364 177.700 176.600 -0.439 0.000 1.049 135 K CA 1.416 57.418 56.287 -0.475 0.000 0.933 135 K CB 0.089 32.046 32.500 -0.904 0.000 0.714 135 K HN 0.019 nan 8.250 nan 0.000 0.438 136 F N -0.157 119.772 119.950 -0.036 0.000 2.720 136 F HA 0.246 5.097 4.527 0.540 0.000 0.301 136 F C 0.318 176.103 175.800 -0.024 0.000 1.103 136 F CA -0.010 57.971 58.000 -0.031 0.000 1.291 136 F CB 0.640 39.613 39.000 -0.045 0.000 1.086 136 F HN -0.139 nan 8.300 nan 0.000 0.592 137 L N 2.262 123.559 121.223 0.125 0.000 2.732 137 L HA 0.272 4.944 4.340 0.554 0.000 0.246 137 L C -1.576 175.333 176.870 0.066 0.000 1.407 137 L CA -1.094 53.799 54.840 0.088 0.000 0.861 137 L CB 0.686 42.795 42.059 0.083 0.000 1.161 137 L HN -0.210 nan 8.230 nan 0.000 0.510 138 P HA -0.138 nan 4.420 nan 0.000 0.220 138 P C 1.404 178.729 177.300 0.041 0.000 1.148 138 P CA 1.283 64.403 63.100 0.033 0.000 0.803 138 P CB 0.421 32.130 31.700 0.015 0.000 0.782 139 G N -0.543 108.284 108.800 0.045 0.000 2.511 139 G HA2 -0.090 4.202 3.960 0.554 0.000 0.217 139 G HA3 -0.090 4.202 3.960 0.554 0.000 0.217 139 G C 1.537 176.466 174.900 0.047 0.000 1.133 139 G CA 0.332 45.458 45.100 0.043 0.000 0.792 139 G HN 0.200 nan 8.290 nan 0.000 0.539 140 M N 0.649 120.283 119.600 0.057 0.000 2.216 140 M HA 0.204 5.017 4.480 0.554 0.000 0.264 140 M C 2.797 179.119 176.300 0.037 0.000 1.080 140 M CA 1.123 56.454 55.300 0.052 0.000 1.153 140 M CB 0.056 32.697 32.600 0.069 0.000 1.356 140 M HN 0.194 nan 8.290 nan 0.000 0.432 141 A N 0.315 123.186 122.820 0.086 0.000 2.239 141 A HA 0.014 4.667 4.320 0.554 0.000 0.209 141 A C 2.035 179.701 177.584 0.136 0.000 1.171 141 A CA 0.422 52.567 52.037 0.181 0.000 0.768 141 A CB -1.019 18.125 19.000 0.238 0.000 0.790 141 A HN 0.522 nan 8.150 nan 0.000 0.478 142 I N -0.249 120.353 120.570 0.053 0.000 2.423 142 I HA -0.228 4.275 4.170 0.554 0.000 0.254 142 I C 2.231 178.340 176.117 -0.012 0.000 1.151 142 I CA 1.223 62.540 61.300 0.029 0.000 1.421 142 I CB -0.163 37.846 38.000 0.015 0.000 1.079 142 I HN 0.375 nan 8.210 nan 0.000 0.431 143 G N -0.221 108.520 108.800 -0.098 0.000 2.450 143 G HA2 -0.302 3.990 3.960 0.554 0.000 0.220 143 G HA3 -0.302 3.990 3.960 0.554 0.000 0.220 143 G C 1.303 176.072 174.900 -0.218 0.000 1.130 143 G CA 0.741 45.723 45.100 -0.196 0.000 0.760 143 G HN 0.498 nan 8.290 nan 0.000 0.557 144 Y N 1.554 121.853 120.300 -0.002 0.000 2.497 144 Y HA -0.083 4.463 4.550 -0.008 0.000 0.292 144 Y C 2.932 178.830 175.900 -0.004 0.000 1.137 144 Y CA 0.996 59.093 58.100 -0.005 0.000 1.285 144 Y CB 0.231 38.685 38.460 -0.010 0.000 0.991 144 Y HN 0.325 nan 8.280 nan 0.000 0.556 145 S N -1.854 113.912 115.700 0.110 0.000 2.575 145 S HA 0.035 4.837 4.470 0.554 0.000 0.215 145 S C 0.865 175.487 174.600 0.037 0.000 0.966 145 S CA -0.233 58.007 58.200 0.066 0.000 0.911 145 S CB -0.150 63.079 63.200 0.047 0.000 0.780 145 S HN 0.160 nan 8.310 nan 0.000 0.514 146 S N 2.269 117.980 115.700 0.019 0.000 2.549 146 S HA 0.196 4.998 4.470 0.554 0.000 0.286 146 S C 1.319 175.932 174.600 0.022 0.000 1.314 146 S CA 0.088 58.293 58.200 0.008 0.000 1.062 146 S CB 0.615 63.806 63.200 -0.014 0.000 0.865 146 S HN 0.603 nan 8.310 nan 0.000 0.498 147 S N 3.929 119.640 115.700 0.019 0.000 2.562 147 S HA 0.098 4.900 4.470 0.554 0.000 0.221 147 S C 1.204 175.819 174.600 0.024 0.000 0.975 147 S CA 0.100 58.314 58.200 0.023 0.000 0.918 147 S CB -0.164 63.047 63.200 0.019 0.000 0.772 147 S HN 0.789 nan 8.310 nan 0.000 0.531 148 K N 0.313 120.725 120.400 0.019 0.000 2.296 148 K HA 0.204 4.856 4.320 0.554 0.000 0.200 148 K C 0.307 176.924 176.600 0.027 0.000 1.048 148 K CA -0.037 56.261 56.287 0.020 0.000 0.966 148 K CB -0.261 32.246 32.500 0.011 0.000 0.754 148 K HN 0.328 nan 8.250 nan 0.000 0.466 149 L N 2.008 123.247 121.223 0.028 0.000 2.462 149 L HA 0.019 4.692 4.340 0.554 0.000 0.272 149 L C -0.621 176.288 176.870 0.064 0.000 1.166 149 L CA 1.050 55.914 54.840 0.040 0.000 0.880 149 L CB 0.800 42.889 42.059 0.050 0.000 1.142 149 L HN -0.113 nan 8.230 nan 0.000 0.473 150 T N 6.941 121.541 114.554 0.076 0.000 2.801 150 T HA 0.351 5.034 4.350 0.554 0.000 0.306 150 T C -0.491 174.274 174.700 0.108 0.000 1.020 150 T CA -0.316 61.845 62.100 0.101 0.000 0.948 150 T CB 0.391 69.335 68.868 0.126 0.000 0.962 150 T HN 0.468 nan 8.240 nan 0.000 0.465 151 L N 4.921 126.208 121.223 0.106 0.000 2.319 151 L HA 0.385 5.057 4.340 0.554 0.000 0.280 151 L C -0.120 176.809 176.870 0.099 0.000 1.099 151 L CA 0.013 54.913 54.840 0.100 0.000 0.828 151 L CB 0.147 42.266 42.059 0.101 0.000 1.150 151 L HN 0.599 nan 8.230 nan 0.000 0.442 152 H N 3.630 122.667 119.070 -0.055 0.000 2.621 152 H HA 0.619 5.505 4.556 0.550 0.000 0.360 152 H C -1.331 173.937 175.328 -0.099 0.000 1.163 152 H CA -0.782 55.215 56.048 -0.085 0.000 1.194 152 H CB 2.143 31.777 29.762 -0.214 0.000 1.649 152 H HN 0.448 nan 8.280 nan 0.000 0.532 153 V N 2.205 121.964 119.914 -0.259 0.000 2.513 153 V HA 0.671 5.123 4.120 0.554 0.000 0.299 153 V C 0.515 176.586 176.094 -0.038 0.000 1.035 153 V CA 0.038 62.263 62.300 -0.125 0.000 0.889 153 V CB 1.138 32.896 31.823 -0.108 0.000 0.988 153 V HN 1.071 nan 8.190 nan 0.000 0.440 154 G N 3.144 111.931 108.800 -0.021 0.000 2.369 154 G HA2 0.191 4.483 3.960 0.554 0.000 0.295 154 G HA3 0.191 4.483 3.960 0.554 0.000 0.295 154 G C -1.498 173.414 174.900 0.020 0.000 1.298 154 G CA -0.638 44.485 45.100 0.038 0.000 0.940 154 G HN 0.805 nan 8.290 nan 0.000 0.536 155 D N 0.190 120.640 120.400 0.082 0.000 2.382 155 D HA 0.443 5.416 4.640 0.554 0.000 0.259 155 D C 1.661 178.075 176.300 0.191 0.000 1.224 155 D CA 1.180 55.244 54.000 0.107 0.000 0.894 155 D CB 0.857 41.749 40.800 0.154 0.000 1.127 155 D HN 0.833 nan 8.370 nan 0.000 0.487 156 G N 3.396 112.281 108.800 0.141 0.000 2.448 156 G HA2 -0.298 3.995 3.960 0.554 0.000 0.219 156 G HA3 -0.298 3.995 3.960 0.554 0.000 0.219 156 G C 1.213 176.321 174.900 0.346 0.000 1.127 156 G CA 0.292 45.522 45.100 0.217 0.000 0.766 156 G HN 0.590 nan 8.290 nan 0.000 0.552 157 F N 1.561 121.599 119.950 0.147 0.000 2.051 157 F HA -0.040 4.817 4.527 0.551 0.000 0.296 157 F C 2.672 178.604 175.800 0.220 0.000 1.122 157 F CA 1.880 60.000 58.000 0.201 0.000 1.201 157 F CB 0.083 39.127 39.000 0.073 0.000 0.978 157 F HN 0.075 nan 8.300 nan 0.000 0.472 158 E N -0.065 120.337 120.200 0.337 0.000 2.106 158 E HA -0.236 4.447 4.350 0.554 0.000 0.192 158 E C 2.122 178.803 176.600 0.135 0.000 0.984 158 E CA 1.151 57.675 56.400 0.206 0.000 0.806 158 E CB -0.999 28.852 29.700 0.251 0.000 0.750 158 E HN 0.542 nan 8.360 nan 0.000 0.458 159 F N 1.244 121.244 119.950 0.083 0.000 2.161 159 F HA -0.241 4.629 4.527 0.572 0.000 0.300 159 F C 2.386 178.191 175.800 0.008 0.000 1.089 159 F CA 1.396 59.429 58.000 0.056 0.000 1.282 159 F CB -0.130 38.914 39.000 0.072 0.000 1.010 159 F HN -0.030 nan 8.300 nan 0.000 0.485 160 M N 1.027 120.647 119.600 0.032 0.000 2.149 160 M HA -0.211 4.601 4.480 0.554 0.000 0.261 160 M C 1.961 178.136 176.300 -0.208 0.000 1.064 160 M CA 1.805 57.052 55.300 -0.089 0.000 1.102 160 M CB -0.523 32.037 32.600 -0.067 0.000 1.369 160 M HN 0.038 nan 8.290 nan 0.000 0.408 161 K N -0.564 119.713 120.400 -0.205 0.000 2.218 161 K HA -0.218 4.434 4.320 0.554 0.000 0.205 161 K C 1.844 178.341 176.600 -0.171 0.000 1.046 161 K CA 1.543 57.730 56.287 -0.167 0.000 0.933 161 K CB -0.282 32.148 32.500 -0.117 0.000 0.728 161 K HN 0.589 nan 8.250 nan 0.000 0.454 162 Q N 0.350 119.991 119.800 -0.265 0.000 2.436 162 Q HA -0.033 4.639 4.340 0.554 0.000 0.209 162 Q C -0.332 175.520 176.000 -0.246 0.000 0.965 162 Q CA 0.549 56.188 55.803 -0.273 0.000 0.910 162 Q CB 0.012 28.499 28.738 -0.419 0.000 0.980 162 Q HN 0.358 nan 8.270 nan 0.000 0.491 163 N N 0.768 119.331 118.700 -0.228 0.000 2.321 163 N HA 0.259 5.331 4.740 0.554 0.000 0.299 163 N C -1.200 174.253 175.510 -0.095 0.000 1.048 163 N CA -0.408 52.551 53.050 -0.152 0.000 0.836 163 N CB 1.498 39.964 38.487 -0.035 0.000 1.269 163 N HN -0.104 nan 8.380 nan 0.000 0.486 164 Q N 1.139 120.878 119.800 -0.101 0.000 2.285 164 Q HA 0.175 4.847 4.340 0.554 0.000 0.269 164 Q C -1.330 174.622 176.000 -0.080 0.000 1.030 164 Q CA -0.437 55.323 55.803 -0.071 0.000 0.788 164 Q CB 1.980 30.678 28.738 -0.067 0.000 1.266 164 Q HN 0.707 nan 8.270 nan 0.000 0.438 165 D N 1.597 121.968 120.400 -0.048 0.000 2.723 165 D HA -0.233 4.739 4.640 0.554 0.000 0.236 165 D C -0.064 176.174 176.300 -0.103 0.000 1.138 165 D CA 1.177 55.149 54.000 -0.046 0.000 0.676 165 D CB -0.628 40.146 40.800 -0.043 0.000 1.069 165 D HN 0.684 nan 8.370 nan 0.000 0.430 166 A N -0.916 121.805 122.820 -0.164 0.000 2.070 166 A HA 0.400 5.052 4.320 0.554 0.000 0.202 166 A C 0.411 177.660 177.584 -0.558 0.000 1.277 166 A CA 0.147 51.930 52.037 -0.422 0.000 0.872 166 A CB 0.469 19.095 19.000 -0.623 0.000 0.933 166 A HN 0.149 nan 8.150 nan 0.000 0.475 167 F N 0.510 120.452 119.950 -0.013 0.000 2.507 167 F HA 0.361 5.224 4.527 0.559 0.000 0.325 167 F C 0.440 176.229 175.800 -0.018 0.000 1.116 167 F CA -1.351 56.637 58.000 -0.020 0.000 0.930 167 F CB 1.600 40.590 39.000 -0.015 0.000 1.146 167 F HN 0.046 nan 8.300 nan 0.000 0.447 168 D N 1.307 121.780 120.400 0.122 0.000 2.144 168 D HA -0.024 4.949 4.640 0.554 0.000 0.200 168 D C 0.183 176.480 176.300 -0.005 0.000 0.978 168 D CA 1.543 55.540 54.000 -0.006 0.000 0.833 168 D CB 0.430 41.058 40.800 -0.287 0.000 0.961 168 D HN 0.084 nan 8.370 nan 0.000 0.470 169 V N 1.030 120.944 119.914 0.001 0.000 2.808 169 V HA 0.367 4.819 4.120 0.554 0.000 0.308 169 V C -0.457 175.596 176.094 -0.068 0.000 1.099 169 V CA -0.724 61.558 62.300 -0.031 0.000 0.920 169 V CB 2.809 34.568 31.823 -0.108 0.000 1.014 169 V HN -0.109 nan 8.190 nan 0.000 0.425 170 I N 5.147 125.665 120.570 -0.087 0.000 2.465 170 I HA 0.589 5.092 4.170 0.554 0.000 0.291 170 I C -0.935 175.099 176.117 -0.138 0.000 1.014 170 I CA -0.490 60.707 61.300 -0.171 0.000 1.093 170 I CB 2.126 40.014 38.000 -0.186 0.000 1.267 170 I HN 0.407 nan 8.210 nan 0.000 0.431 171 I N 4.465 124.948 120.570 -0.145 0.000 2.498 171 I HA 0.356 4.858 4.170 0.554 0.000 0.290 171 I C -0.557 175.521 176.117 -0.065 0.000 1.032 171 I CA -0.309 60.927 61.300 -0.107 0.000 1.073 171 I CB 2.356 40.280 38.000 -0.126 0.000 1.251 171 I HN 0.466 nan 8.210 nan 0.000 0.426 172 T N 3.161 117.708 114.554 -0.012 0.000 2.809 172 T HA 0.225 4.908 4.350 0.554 0.000 0.296 172 T C -0.771 173.979 174.700 0.084 0.000 1.015 172 T CA -0.369 61.756 62.100 0.042 0.000 0.954 172 T CB 0.808 69.735 68.868 0.098 0.000 0.950 172 T HN 0.468 nan 8.240 nan 0.000 0.450 173 D N 3.113 123.572 120.400 0.099 0.000 2.458 173 D HA 0.297 5.269 4.640 0.554 0.000 0.258 173 D C 0.055 176.440 176.300 0.141 0.000 1.134 173 D CA -0.523 53.598 54.000 0.201 0.000 0.915 173 D CB 0.401 41.339 40.800 0.231 0.000 1.028 173 D HN 0.434 nan 8.370 nan 0.000 0.508 174 S N 1.634 117.415 115.700 0.134 0.000 2.616 174 S HA 0.637 5.440 4.470 0.554 0.000 0.277 174 S C 0.699 175.367 174.600 0.113 0.000 1.234 174 S CA -0.696 57.561 58.200 0.096 0.000 1.028 174 S CB 1.268 64.509 63.200 0.068 0.000 0.988 174 S HN 0.414 nan 8.310 nan 0.000 0.522 175 S N 1.079 116.836 115.700 0.094 0.000 2.602 175 S HA 0.185 4.988 4.470 0.554 0.000 0.257 175 S C -0.037 174.656 174.600 0.156 0.000 1.250 175 S CA -0.558 57.697 58.200 0.092 0.000 0.986 175 S CB -0.421 62.818 63.200 0.065 0.000 1.040 175 S HN 0.903 nan 8.310 nan 0.000 0.562 176 D N 0.433 120.903 120.400 0.117 0.000 2.372 176 D HA 0.136 5.108 4.640 0.554 0.000 0.243 176 D C -1.870 174.443 176.300 0.023 0.000 1.121 176 D CA -1.627 52.431 54.000 0.096 0.000 0.898 176 D CB 0.244 41.080 40.800 0.060 0.000 1.202 176 D HN 0.282 nan 8.370 nan 0.000 0.428 177 P HA -0.105 nan 4.420 nan 0.000 0.234 177 P C 1.208 178.349 177.300 -0.264 0.000 1.162 177 P CA 0.761 63.527 63.100 -0.555 0.000 0.759 177 P CB 0.137 31.106 31.700 -1.219 0.000 0.813 178 M N -1.583 117.930 119.600 -0.145 0.000 2.509 178 M HA 0.134 4.946 4.480 0.554 0.000 0.250 178 M C 1.323 177.603 176.300 -0.033 0.000 1.132 178 M CA 0.436 55.681 55.300 -0.093 0.000 1.080 178 M CB 0.057 32.605 32.600 -0.087 0.000 1.408 178 M HN -0.079 nan 8.290 nan 0.000 0.484 179 G N 0.573 109.374 108.800 0.000 0.000 2.940 179 G HA2 0.256 4.549 3.960 0.554 0.000 0.164 179 G HA3 0.256 4.549 3.960 0.554 0.000 0.164 179 G C -2.033 172.905 174.900 0.064 0.000 1.326 179 G CA -0.349 44.777 45.100 0.043 0.000 1.020 179 G HN 0.028 nan 8.290 nan 0.000 0.586 180 P HA -0.032 nan 4.420 nan 0.000 0.223 180 P C 1.439 178.777 177.300 0.064 0.000 1.144 180 P CA 1.569 64.723 63.100 0.091 0.000 0.783 180 P CB 0.050 31.785 31.700 0.060 0.000 0.771 181 A N 0.438 123.311 122.820 0.089 0.000 2.206 181 A HA -0.112 4.541 4.320 0.554 0.000 0.211 181 A C 2.311 180.059 177.584 0.274 0.000 1.158 181 A CA 0.974 53.100 52.037 0.150 0.000 0.761 181 A CB -1.072 18.056 19.000 0.214 0.000 0.801 181 A HN 0.295 nan 8.150 nan 0.000 0.473 182 E N 1.258 121.555 120.200 0.163 0.000 2.070 182 E HA -0.277 4.406 4.350 0.554 0.000 0.197 182 E C 1.987 178.659 176.600 0.120 0.000 1.004 182 E CA 2.249 58.727 56.400 0.131 0.000 0.805 182 E CB -0.358 29.342 29.700 -0.001 0.000 0.744 182 E HN 0.650 nan 8.360 nan 0.000 0.451 183 S N 0.890 116.595 115.700 0.008 0.000 2.387 183 S HA -0.175 4.627 4.470 0.554 0.000 0.230 183 S C 1.999 176.473 174.600 -0.210 0.000 1.035 183 S CA 1.444 59.554 58.200 -0.149 0.000 1.014 183 S CB -0.720 62.429 63.200 -0.086 0.000 0.836 183 S HN 0.422 nan 8.310 nan 0.000 0.466 184 L N -0.751 120.382 121.223 -0.150 0.000 2.622 184 L HA 0.199 4.872 4.340 0.554 0.000 0.233 184 L C 1.308 177.927 176.870 -0.419 0.000 1.156 184 L CA 0.549 55.099 54.840 -0.483 0.000 0.866 184 L CB -0.544 41.167 42.059 -0.580 0.000 0.980 184 L HN 0.260 nan 8.230 nan 0.000 0.448 185 F N -0.243 119.644 119.950 -0.104 0.000 2.695 185 F HA 0.125 4.983 4.527 0.551 0.000 0.303 185 F C 1.101 176.907 175.800 0.011 0.000 1.091 185 F CA -0.295 57.700 58.000 -0.008 0.000 1.300 185 F CB 0.248 39.232 39.000 -0.027 0.000 1.071 185 F HN -0.140 nan 8.300 nan 0.000 0.578 186 K N 1.866 122.322 120.400 0.094 0.000 2.351 186 K HA -0.009 4.644 4.320 0.554 0.000 0.287 186 K C 0.686 177.437 176.600 0.251 0.000 1.068 186 K CA 0.051 56.389 56.287 0.085 0.000 0.998 186 K CB 0.525 32.962 32.500 -0.104 0.000 0.968 186 K HN 0.191 nan 8.250 nan 0.000 0.464 187 E N 1.092 121.358 120.200 0.110 0.000 2.208 187 E HA -0.298 4.384 4.350 0.554 0.000 0.202 187 E C 1.693 178.497 176.600 0.339 0.000 1.014 187 E CA 1.645 58.042 56.400 -0.006 0.000 0.819 187 E CB -0.298 28.910 29.700 -0.820 0.000 0.735 187 E HN 0.604 nan 8.360 nan 0.000 0.469 188 S N -0.443 115.477 115.700 0.367 0.000 2.423 188 S HA -0.298 4.504 4.470 0.554 0.000 0.238 188 S C 1.792 176.695 174.600 0.504 0.000 1.028 188 S CA 1.119 59.596 58.200 0.461 0.000 1.000 188 S CB -0.490 62.963 63.200 0.421 0.000 0.797 188 S HN 0.491 nan 8.310 nan 0.000 0.487 189 Y N 0.905 121.502 120.300 0.495 0.000 2.207 189 Y HA -0.179 4.702 4.550 0.552 0.000 0.287 189 Y C 1.710 177.711 175.900 0.169 0.000 1.156 189 Y CA 1.776 60.043 58.100 0.279 0.000 1.182 189 Y CB -0.813 37.840 38.460 0.321 0.000 0.979 189 Y HN 0.408 nan 8.280 nan 0.000 0.521 190 Y N -0.042 120.427 120.300 0.282 0.000 2.242 190 Y HA -0.249 4.635 4.550 0.557 0.000 0.291 190 Y C 2.839 178.845 175.900 0.177 0.000 1.137 190 Y CA 1.958 60.213 58.100 0.259 0.000 1.181 190 Y CB -0.539 38.242 38.460 0.534 0.000 0.989 190 Y HN 0.188 nan 8.280 nan 0.000 0.527 191 Q N 0.763 120.735 119.800 0.287 0.000 2.079 191 Q HA -0.163 4.509 4.340 0.554 0.000 0.200 191 Q C 2.156 178.161 176.000 0.007 0.000 0.974 191 Q CA 1.418 57.271 55.803 0.082 0.000 0.840 191 Q CB -0.401 28.397 28.738 0.099 0.000 0.898 191 Q HN 0.548 nan 8.270 nan 0.000 0.430 192 L N 0.087 121.293 121.223 -0.027 0.000 2.013 192 L HA -0.251 4.422 4.340 0.554 0.000 0.212 192 L C 2.814 179.595 176.870 -0.149 0.000 1.073 192 L CA 1.461 56.222 54.840 -0.133 0.000 0.753 192 L CB -0.546 41.358 42.059 -0.259 0.000 0.890 192 L HN 0.288 nan 8.230 nan 0.000 0.432 193 M N -0.471 118.995 119.600 -0.224 0.000 2.117 193 M HA -0.232 4.581 4.480 0.554 0.000 0.262 193 M C 2.432 178.756 176.300 0.039 0.000 1.065 193 M CA 1.670 56.860 55.300 -0.183 0.000 1.114 193 M CB -0.372 32.019 32.600 -0.350 0.000 1.361 193 M HN 0.176 nan 8.290 nan 0.000 0.408 194 K N -0.072 120.415 120.400 0.145 0.000 2.063 194 K HA -0.159 4.493 4.320 0.554 0.000 0.208 194 K C 1.698 178.336 176.600 0.062 0.000 1.048 194 K CA 1.932 58.321 56.287 0.170 0.000 0.928 194 K CB -0.093 32.334 32.500 -0.122 0.000 0.713 194 K HN 0.235 nan 8.250 nan 0.000 0.442 195 T N 0.695 115.251 114.554 0.002 0.000 2.746 195 T HA -0.124 4.558 4.350 0.554 0.000 0.267 195 T C 1.831 176.535 174.700 0.008 0.000 1.039 195 T CA 1.400 63.493 62.100 -0.012 0.000 1.142 195 T CB -0.283 68.563 68.868 -0.037 0.000 0.866 195 T HN 0.437 nan 8.240 nan 0.000 0.444 196 A N 0.581 123.416 122.820 0.025 0.000 2.067 196 A HA 0.209 4.861 4.320 0.554 0.000 0.219 196 A C 1.093 178.769 177.584 0.153 0.000 1.158 196 A CA 0.593 52.682 52.037 0.086 0.000 0.661 196 A CB -0.508 18.566 19.000 0.124 0.000 0.801 196 A HN 0.447 nan 8.150 nan 0.000 0.452 197 L N 0.441 121.745 121.223 0.135 0.000 2.395 197 L HA 0.165 4.838 4.340 0.554 0.000 0.269 197 L C 0.493 177.424 176.870 0.101 0.000 1.133 197 L CA -0.557 54.377 54.840 0.157 0.000 0.812 197 L CB 0.918 43.080 42.059 0.173 0.000 1.125 197 L HN 0.258 nan 8.230 nan 0.000 0.452 198 K N 1.357 121.813 120.400 0.094 0.000 2.188 198 K HA -0.033 4.619 4.320 0.554 0.000 0.246 198 K C 1.018 177.662 176.600 0.073 0.000 1.026 198 K CA -0.142 56.182 56.287 0.061 0.000 0.871 198 K CB 0.400 32.938 32.500 0.063 0.000 1.042 198 K HN 0.530 nan 8.250 nan 0.000 0.509 199 E N 0.968 121.196 120.200 0.048 0.000 2.147 199 E HA -0.229 4.453 4.350 0.554 0.000 0.199 199 E C 0.465 177.095 176.600 0.050 0.000 1.005 199 E CA 1.785 58.209 56.400 0.040 0.000 0.810 199 E CB -0.014 29.697 29.700 0.018 0.000 0.736 199 E HN 0.527 nan 8.360 nan 0.000 0.460 200 D N -0.647 119.786 120.400 0.054 0.000 2.643 200 D HA 0.121 5.093 4.640 0.554 0.000 0.244 200 D C 0.391 176.742 176.300 0.084 0.000 1.257 200 D CA -0.252 53.763 54.000 0.026 0.000 0.831 200 D CB -0.097 40.677 40.800 -0.044 0.000 1.043 200 D HN 0.014 nan 8.370 nan 0.000 0.488 201 G N 0.078 108.969 108.800 0.153 0.000 2.572 201 G HA2 0.491 4.784 3.960 0.554 0.000 0.261 201 G HA3 0.491 4.784 3.960 0.554 0.000 0.261 201 G C 0.044 175.062 174.900 0.195 0.000 1.197 201 G CA -0.319 44.910 45.100 0.214 0.000 0.870 201 G HN 0.356 nan 8.290 nan 0.000 0.548 202 V N -0.592 119.453 119.914 0.218 0.000 2.914 202 V HA 0.889 5.342 4.120 0.554 0.000 0.314 202 V C -0.495 175.662 176.094 0.106 0.000 1.084 202 V CA -1.079 61.341 62.300 0.200 0.000 0.963 202 V CB 1.420 33.425 31.823 0.303 0.000 1.025 202 V HN 1.112 nan 8.190 nan 0.000 0.432 203 L N 1.865 123.113 121.223 0.041 0.000 2.350 203 L HA 1.022 5.694 4.340 0.554 0.000 0.260 203 L C -0.605 176.220 176.870 -0.075 0.000 1.015 203 L CA -0.510 54.301 54.840 -0.047 0.000 0.821 203 L CB 1.607 43.599 42.059 -0.111 0.000 1.370 203 L HN 0.984 nan 8.230 nan 0.000 0.416 204 C N 1.687 120.937 119.300 -0.084 0.000 2.446 204 C HA 0.839 5.632 4.460 0.554 0.000 0.329 204 C C -0.371 174.611 174.990 -0.014 0.000 1.166 204 C CA -0.372 58.597 59.018 -0.082 0.000 1.341 204 C CB 0.081 27.733 27.740 -0.147 0.000 1.970 204 C HN 1.042 nan 8.230 nan 0.000 0.452 205 C N 4.059 123.403 119.300 0.073 0.000 2.529 205 C HA 0.499 5.292 4.460 0.554 0.000 0.329 205 C C 0.080 175.189 174.990 0.199 0.000 1.194 205 C CA -0.253 58.841 59.018 0.126 0.000 1.779 205 C CB 1.564 29.417 27.740 0.188 0.000 2.322 205 C HN 0.907 nan 8.230 nan 0.000 0.500 206 Q N 0.834 120.751 119.800 0.194 0.000 2.263 206 Q HA 0.248 4.921 4.340 0.554 0.000 0.289 206 Q C 0.770 176.847 176.000 0.128 0.000 1.061 206 Q CA 0.475 56.375 55.803 0.162 0.000 0.927 206 Q CB 0.511 29.396 28.738 0.245 0.000 1.154 206 Q HN 1.018 nan 8.270 nan 0.000 0.378 207 G N 3.704 112.527 108.800 0.039 0.000 3.651 207 G HA2 0.148 4.440 3.960 0.554 0.000 0.279 207 G HA3 0.148 4.440 3.960 0.554 0.000 0.279 207 G C -0.912 174.151 174.900 0.272 0.000 1.024 207 G CA -0.225 44.982 45.100 0.179 0.000 0.813 207 G HN 0.674 nan 8.290 nan 0.000 0.518 208 E N -1.369 118.959 120.200 0.214 0.000 7.817 208 E HA -0.182 4.500 4.350 0.554 0.000 0.463 208 E C -0.486 176.262 176.600 0.246 0.000 0.621 208 E CA -0.002 56.539 56.400 0.236 0.000 1.169 208 E CB -1.395 28.434 29.700 0.215 0.000 0.974 208 E HN 0.265 nan 8.360 nan 0.000 0.262 209 C N 4.077 123.514 119.300 0.228 0.000 2.566 209 C HA 0.161 4.954 4.460 0.554 0.000 0.393 209 C C 2.220 177.320 174.990 0.183 0.000 1.309 209 C CA 0.507 59.647 59.018 0.204 0.000 1.801 209 C CB -0.561 27.285 27.740 0.177 0.000 2.493 209 C HN 0.646 nan 8.230 nan 0.000 0.575 210 Q N 2.943 122.830 119.800 0.145 0.000 2.364 210 Q HA -0.142 4.531 4.340 0.554 0.000 0.207 210 Q C 0.988 177.045 176.000 0.095 0.000 0.970 210 Q CA 1.589 57.401 55.803 0.015 0.000 0.888 210 Q CB -0.111 28.522 28.738 -0.175 0.000 0.951 210 Q HN 0.947 nan 8.270 nan 0.000 0.469 211 W N 0.429 121.790 121.300 0.100 0.000 3.047 211 W HA 0.270 5.262 4.660 0.553 0.000 0.250 211 W C 1.426 177.909 176.519 -0.059 0.000 1.314 211 W CA 0.199 57.568 57.345 0.041 0.000 1.540 211 W CB 0.466 29.937 29.460 0.018 0.000 1.127 211 W HN 0.100 nan 8.180 nan 0.000 0.679 212 L N -2.647 118.645 121.223 0.114 0.000 2.694 212 L HA 0.206 4.878 4.340 0.554 0.000 0.228 212 L C -0.008 176.598 176.870 -0.441 0.000 1.048 212 L CA 0.506 55.267 54.840 -0.132 0.000 0.887 212 L CB 0.265 42.275 42.059 -0.083 0.000 1.265 212 L HN -0.161 nan 8.230 nan 0.000 0.492 213 H N -1.086 118.042 119.070 0.096 0.000 2.947 213 H HA 0.124 5.012 4.556 0.554 0.000 0.222 213 H C 0.702 176.043 175.328 0.021 0.000 1.414 213 H CA -0.293 55.794 56.048 0.064 0.000 1.224 213 H CB 0.911 30.725 29.762 0.087 0.000 2.100 213 H HN -0.087 nan 8.280 nan 0.000 0.524 214 L N 1.604 122.866 121.223 0.064 0.000 2.043 214 L HA -0.219 4.453 4.340 0.554 0.000 0.212 214 L C 2.133 179.002 176.870 -0.002 0.000 1.075 214 L CA 2.328 57.167 54.840 -0.003 0.000 0.752 214 L CB -0.189 41.881 42.059 0.018 0.000 0.891 214 L HN 0.609 nan 8.230 nan 0.000 0.432 215 D N -0.724 119.698 120.400 0.037 0.000 2.149 215 D HA -0.280 4.692 4.640 0.554 0.000 0.198 215 D C 2.058 178.380 176.300 0.038 0.000 0.990 215 D CA 2.053 56.075 54.000 0.036 0.000 0.839 215 D CB -0.806 40.022 40.800 0.048 0.000 0.948 215 D HN 0.485 nan 8.370 nan 0.000 0.460 216 L N -0.147 121.115 121.223 0.066 0.000 2.156 216 L HA 0.005 4.678 4.340 0.554 0.000 0.208 216 L C 2.796 179.684 176.870 0.030 0.000 1.095 216 L CA 0.490 55.361 54.840 0.052 0.000 0.770 216 L CB -0.353 41.742 42.059 0.060 0.000 0.914 216 L HN -0.034 nan 8.230 nan 0.000 0.439 217 I N -0.050 120.516 120.570 -0.006 0.000 2.252 217 I HA -0.278 4.225 4.170 0.554 0.000 0.245 217 I C 2.759 178.835 176.117 -0.067 0.000 1.102 217 I CA 1.291 62.543 61.300 -0.081 0.000 1.385 217 I CB -0.364 37.451 38.000 -0.307 0.000 1.064 217 I HN 0.238 nan 8.210 nan 0.000 0.414 218 K N 1.283 121.648 120.400 -0.058 0.000 2.002 218 K HA -0.245 4.408 4.320 0.554 0.000 0.209 218 K C 2.337 178.945 176.600 0.013 0.000 1.048 218 K CA 2.161 58.431 56.287 -0.028 0.000 0.930 218 K CB -0.150 32.337 32.500 -0.022 0.000 0.714 218 K HN 0.360 nan 8.250 nan 0.000 0.438 219 E N 1.024 121.237 120.200 0.023 0.000 2.058 219 E HA -0.248 4.435 4.350 0.554 0.000 0.194 219 E C 1.688 178.330 176.600 0.070 0.000 0.997 219 E CA 1.854 58.281 56.400 0.044 0.000 0.801 219 E CB -0.714 29.004 29.700 0.030 0.000 0.746 219 E HN 0.373 nan 8.360 nan 0.000 0.450 220 M N 0.236 119.865 119.600 0.048 0.000 2.086 220 M HA -0.022 4.791 4.480 0.554 0.000 0.261 220 M C 2.307 178.653 176.300 0.076 0.000 1.067 220 M CA 2.175 57.505 55.300 0.051 0.000 1.116 220 M CB -0.307 32.307 32.600 0.022 0.000 1.348 220 M HN 0.356 nan 8.290 nan 0.000 0.407 221 R N -0.433 120.102 120.500 0.057 0.000 2.096 221 R HA -0.269 4.403 4.340 0.554 0.000 0.240 221 R C 2.337 178.686 176.300 0.082 0.000 1.139 221 R CA 2.387 58.527 56.100 0.067 0.000 0.952 221 R CB -0.554 29.775 30.300 0.048 0.000 0.854 221 R HN 0.715 nan 8.270 nan 0.000 0.436 222 Q N -0.629 119.224 119.800 0.088 0.000 2.119 222 Q HA -0.200 4.472 4.340 0.554 0.000 0.201 222 Q C 1.926 177.993 176.000 0.111 0.000 0.972 222 Q CA 1.558 57.413 55.803 0.087 0.000 0.847 222 Q CB -0.243 28.543 28.738 0.079 0.000 0.903 222 Q HN 0.434 nan 8.270 nan 0.000 0.433 223 F N 0.977 120.929 119.950 0.003 0.000 2.075 223 F HA -0.256 4.603 4.527 0.553 0.000 0.297 223 F C 2.237 178.049 175.800 0.021 0.000 1.113 223 F CA 1.685 59.685 58.000 0.001 0.000 1.218 223 F CB -0.767 38.219 39.000 -0.024 0.000 0.984 223 F HN 0.211 nan 8.300 nan 0.000 0.472 224 C N 0.517 119.821 119.300 0.008 0.000 2.413 224 C HA -0.231 4.562 4.460 0.554 0.000 0.277 224 C C 2.717 177.768 174.990 0.102 0.000 1.265 224 C CA 1.394 60.442 59.018 0.050 0.000 1.752 224 C CB -1.449 26.349 27.740 0.098 0.000 1.998 224 C HN 0.575 nan 8.230 nan 0.000 0.489 225 Q N 0.502 120.337 119.800 0.058 0.000 2.226 225 Q HA -0.163 4.509 4.340 0.554 0.000 0.204 225 Q C 2.265 178.262 176.000 -0.004 0.000 0.975 225 Q CA 1.872 57.713 55.803 0.062 0.000 0.866 225 Q CB -0.172 28.599 28.738 0.057 0.000 0.915 225 Q HN 0.842 nan 8.270 nan 0.000 0.440 226 S N -1.000 114.641 115.700 -0.099 0.000 2.575 226 S HA 0.109 4.912 4.470 0.554 0.000 0.215 226 S C 1.524 175.991 174.600 -0.222 0.000 0.966 226 S CA -0.076 58.044 58.200 -0.133 0.000 0.911 226 S CB 0.187 63.320 63.200 -0.111 0.000 0.780 226 S HN 0.267 nan 8.310 nan 0.000 0.514 227 L N -0.836 120.199 121.223 -0.313 0.000 2.316 227 L HA 0.475 5.147 4.340 0.554 0.000 0.207 227 L C -0.363 176.182 176.870 -0.541 0.000 1.070 227 L CA 0.371 54.902 54.840 -0.515 0.000 0.820 227 L CB 0.162 41.763 42.059 -0.763 0.000 0.992 227 L HN 0.265 nan 8.230 nan 0.000 0.466 228 F N -0.663 119.262 119.950 -0.043 0.000 2.551 228 F HA 0.364 5.224 4.527 0.555 0.000 0.316 228 F C -1.563 174.250 175.800 0.022 0.000 1.089 228 F CA -1.884 56.126 58.000 0.015 0.000 0.915 228 F CB 0.872 39.913 39.000 0.069 0.000 1.186 228 F HN -0.282 nan 8.300 nan 0.000 0.456 229 P HA -0.032 nan 4.420 nan 0.000 0.223 229 P C -0.147 177.231 177.300 0.131 0.000 1.151 229 P CA 1.006 64.179 63.100 0.122 0.000 0.787 229 P CB 0.742 32.487 31.700 0.075 0.000 0.788 230 V N 0.756 120.781 119.914 0.184 0.000 2.524 230 V HA 0.272 4.724 4.120 0.554 0.000 0.297 230 V C -0.311 175.956 176.094 0.288 0.000 1.035 230 V CA -0.726 61.687 62.300 0.188 0.000 0.867 230 V CB 2.562 34.437 31.823 0.086 0.000 1.004 230 V HN -0.291 nan 8.190 nan 0.000 0.426 231 V N 3.548 123.609 119.914 0.246 0.000 2.588 231 V HA 0.964 5.417 4.120 0.554 0.000 0.304 231 V C 0.100 176.318 176.094 0.207 0.000 1.042 231 V CA -0.346 62.071 62.300 0.194 0.000 0.877 231 V CB 1.883 33.795 31.823 0.148 0.000 0.996 231 V HN 1.029 nan 8.190 nan 0.000 0.425 232 A N 3.769 126.679 122.820 0.150 0.000 2.498 232 A HA 0.850 5.503 4.320 0.554 0.000 0.298 232 A C -1.947 175.782 177.584 0.242 0.000 1.075 232 A CA -0.587 51.593 52.037 0.239 0.000 0.714 232 A CB 1.724 20.928 19.000 0.340 0.000 1.299 232 A HN 0.938 nan 8.150 nan 0.000 0.407 233 Y N 1.108 121.512 120.300 0.173 0.000 2.364 233 Y HA 0.683 5.566 4.550 0.555 0.000 0.340 233 Y C -0.040 175.851 175.900 -0.014 0.000 0.975 233 Y CA -0.071 58.073 58.100 0.074 0.000 1.089 233 Y CB 1.471 39.960 38.460 0.048 0.000 1.192 233 Y HN 1.088 nan 8.280 nan 0.000 0.454 234 A N 5.322 127.697 122.820 -0.741 0.000 2.485 234 A HA 0.820 5.473 4.320 0.554 0.000 0.292 234 A C -2.053 175.179 177.584 -0.586 0.000 1.147 234 A CA -0.589 50.960 52.037 -0.814 0.000 0.750 234 A CB 1.242 19.427 19.000 -1.359 0.000 1.331 234 A HN 0.995 nan 8.150 nan 0.000 0.419 235 Y N -1.941 118.113 120.300 -0.410 0.000 2.625 235 Y HA 0.700 5.582 4.550 0.553 0.000 0.338 235 Y C -0.494 175.410 175.900 0.007 0.000 1.123 235 Y CA -1.183 56.796 58.100 -0.202 0.000 1.046 235 Y CB 0.863 39.233 38.460 -0.150 0.000 1.299 235 Y HN 1.329 nan 8.280 nan 0.000 0.464 236 C N -0.020 119.311 119.300 0.051 0.000 3.171 236 C HA 0.910 5.703 4.460 0.554 0.000 0.308 236 C C -0.096 174.920 174.990 0.044 0.000 1.334 236 C CA -0.152 58.845 59.018 -0.035 0.000 1.473 236 C CB 1.322 28.955 27.740 -0.178 0.000 1.866 236 C HN 1.227 nan 8.230 nan 0.000 0.465 237 T N -0.216 114.396 114.554 0.096 0.000 2.875 237 T HA 0.686 5.369 4.350 0.554 0.000 0.284 237 T C -0.659 174.019 174.700 -0.037 0.000 0.995 237 T CA -0.372 61.789 62.100 0.102 0.000 1.060 237 T CB 1.147 70.131 68.868 0.194 0.000 0.967 237 T HN 1.597 nan 8.240 nan 0.000 0.476 238 I N 3.616 124.162 120.570 -0.040 0.000 2.630 238 I HA 0.323 4.826 4.170 0.554 0.000 0.279 238 I C -2.555 173.589 176.117 0.046 0.000 1.235 238 I CA -2.171 59.091 61.300 -0.064 0.000 1.096 238 I CB 2.171 40.037 38.000 -0.223 0.000 1.318 238 I HN 0.378 nan 8.210 nan 0.000 0.457 239 P HA -0.191 nan 4.420 nan 0.000 0.218 239 P C 1.147 178.454 177.300 0.011 0.000 1.152 239 P CA 2.088 65.238 63.100 0.084 0.000 0.857 239 P CB -0.015 31.806 31.700 0.203 0.000 0.787 240 T N -7.036 107.528 114.554 0.017 0.000 3.105 240 T HA 0.107 4.790 4.350 0.554 0.000 0.253 240 T C 0.269 174.930 174.700 -0.064 0.000 1.047 240 T CA -0.290 61.758 62.100 -0.086 0.000 0.944 240 T CB -0.686 68.078 68.868 -0.175 0.000 1.016 240 T HN -0.128 nan 8.240 nan 0.000 0.544 241 Y N 2.259 122.451 120.300 -0.181 0.000 2.307 241 Y HA 0.458 5.338 4.550 0.549 0.000 0.324 241 Y C -2.305 173.401 175.900 -0.324 0.000 1.238 241 Y CA -2.791 55.160 58.100 -0.249 0.000 1.280 241 Y CB 0.492 38.831 38.460 -0.202 0.000 1.248 241 Y HN 0.019 nan 8.280 nan 0.000 0.508 242 P HA 0.004 nan 4.420 nan 0.000 0.264 242 P C 0.112 177.247 177.300 -0.275 0.000 1.193 242 P CA 0.879 63.611 63.100 -0.613 0.000 0.763 242 P CB 0.558 31.442 31.700 -1.361 0.000 0.810 243 S N 1.884 117.455 115.700 -0.214 0.000 3.270 243 S HA -0.195 4.607 4.470 0.554 0.000 0.293 243 S C 1.204 175.737 174.600 -0.111 0.000 1.278 243 S CA 1.346 59.453 58.200 -0.156 0.000 1.038 243 S CB -2.174 60.962 63.200 -0.106 0.000 1.218 243 S HN 1.107 nan 8.310 nan 0.000 0.659 244 G N 0.437 109.198 108.800 -0.066 0.000 2.160 244 G HA2 -0.210 4.082 3.960 0.554 0.000 0.244 244 G HA3 -0.210 4.082 3.960 0.554 0.000 0.244 244 G C -0.329 174.594 174.900 0.039 0.000 1.022 244 G CA 1.240 46.335 45.100 -0.009 0.000 0.741 244 G HN 1.469 nan 8.290 nan 0.000 0.508 245 Q N -1.653 118.176 119.800 0.048 0.000 2.776 245 Q HA 0.799 5.471 4.340 0.554 0.000 0.289 245 Q C -1.467 174.538 176.000 0.008 0.000 0.912 245 Q CA -1.228 54.611 55.803 0.060 0.000 0.789 245 Q CB 1.453 30.326 28.738 0.226 0.000 1.498 245 Q HN 0.665 nan 8.270 nan 0.000 0.408 246 I N -0.200 120.323 120.570 -0.078 0.000 3.004 246 I HA 0.750 5.252 4.170 0.554 0.000 0.305 246 I C -0.901 175.024 176.117 -0.321 0.000 1.312 246 I CA -0.724 60.479 61.300 -0.163 0.000 0.992 246 I CB 2.519 40.340 38.000 -0.299 0.000 1.282 246 I HN 0.924 nan 8.210 nan 0.000 0.449 247 G N 2.670 111.252 108.800 -0.365 0.000 2.597 247 G HA2 0.750 5.042 3.960 0.554 0.000 0.317 247 G HA3 0.750 5.042 3.960 0.554 0.000 0.317 247 G C -1.871 172.412 174.900 -1.028 0.000 1.230 247 G CA -0.358 44.352 45.100 -0.650 0.000 0.996 247 G HN 0.322 nan 8.290 nan 0.000 0.490 248 F N -0.719 118.983 119.950 -0.413 0.000 2.561 248 F HA 0.480 5.336 4.527 0.549 0.000 0.313 248 F C 0.030 175.719 175.800 -0.186 0.000 1.126 248 F CA -0.885 56.966 58.000 -0.249 0.000 0.918 248 F CB 2.664 41.461 39.000 -0.339 0.000 1.199 248 F HN 0.352 nan 8.300 nan 0.000 0.444 249 M N 4.498 124.186 119.600 0.146 0.000 2.146 249 M HA 0.577 5.390 4.480 0.554 0.000 0.357 249 M C -1.746 174.549 176.300 -0.008 0.000 1.261 249 M CA -0.169 55.212 55.300 0.134 0.000 1.106 249 M CB 0.392 33.134 32.600 0.238 0.000 1.612 249 M HN 0.538 nan 8.290 nan 0.000 0.470 250 L N 5.282 126.392 121.223 -0.188 0.000 2.362 250 L HA 0.646 5.318 4.340 0.554 0.000 0.275 250 L C -1.332 175.260 176.870 -0.464 0.000 0.998 250 L CA -0.448 54.053 54.840 -0.564 0.000 0.820 250 L CB 1.872 43.162 42.059 -1.282 0.000 1.270 250 L HN 0.745 nan 8.230 nan 0.000 0.415 251 C N 1.361 120.498 119.300 -0.272 0.000 2.547 251 C HA 0.706 5.498 4.460 0.554 0.000 0.313 251 C C 0.076 175.101 174.990 0.057 0.000 1.191 251 C CA -0.781 58.097 59.018 -0.232 0.000 1.474 251 C CB 1.687 28.780 27.740 -1.078 0.000 2.081 251 C HN 0.770 nan 8.230 nan 0.000 0.476 252 S N 0.883 116.701 115.700 0.197 0.000 2.500 252 S HA 0.416 5.219 4.470 0.554 0.000 0.301 252 S C 0.481 175.216 174.600 0.224 0.000 1.092 252 S CA -0.573 57.713 58.200 0.144 0.000 1.030 252 S CB 0.918 64.070 63.200 -0.080 0.000 1.031 252 S HN 0.753 nan 8.310 nan 0.000 0.483 253 K N 1.879 122.429 120.400 0.250 0.000 2.486 253 K HA 0.086 4.738 4.320 0.554 0.000 0.194 253 K C 0.264 176.925 176.600 0.101 0.000 1.033 253 K CA 0.151 56.585 56.287 0.245 0.000 1.004 253 K CB 0.002 32.635 32.500 0.222 0.000 0.798 253 K HN 0.371 nan 8.250 nan 0.000 0.495 254 N N 1.659 120.378 118.700 0.033 0.000 2.420 254 N HA 0.054 5.127 4.740 0.554 0.000 0.249 254 N C -1.949 173.533 175.510 -0.047 0.000 1.033 254 N CA -2.244 50.785 53.050 -0.036 0.000 0.944 254 N CB 1.249 39.672 38.487 -0.106 0.000 1.113 254 N HN -0.118 nan 8.380 nan 0.000 0.502 255 P HA -0.011 nan 4.420 nan 0.000 0.230 255 P C 0.405 177.671 177.300 -0.055 0.000 1.158 255 P CA 0.678 63.765 63.100 -0.022 0.000 0.769 255 P CB 0.463 32.158 31.700 -0.009 0.000 0.807 256 S N -1.219 114.432 115.700 -0.082 0.000 2.528 256 S HA 0.029 4.832 4.470 0.554 0.000 0.219 256 S C 0.803 175.311 174.600 -0.153 0.000 0.985 256 S CA 0.231 58.371 58.200 -0.100 0.000 0.914 256 S CB -0.722 62.424 63.200 -0.091 0.000 0.776 256 S HN 0.214 nan 8.310 nan 0.000 0.526 257 T N 4.185 118.609 114.554 -0.216 0.000 2.866 257 T HA -0.006 4.677 4.350 0.554 0.000 0.293 257 T C 0.137 174.634 174.700 -0.337 0.000 1.005 257 T CA 0.288 62.170 62.100 -0.364 0.000 1.162 257 T CB -0.064 68.444 68.868 -0.600 0.000 0.968 257 T HN 0.152 nan 8.240 nan 0.000 0.530 258 N N 2.908 121.428 118.700 -0.299 0.000 2.800 258 N HA 0.210 5.283 4.740 0.554 0.000 0.240 258 N C 0.364 175.748 175.510 -0.210 0.000 1.096 258 N CA -0.886 52.040 53.050 -0.206 0.000 0.877 258 N CB -0.110 38.294 38.487 -0.138 0.000 1.138 258 N HN 0.348 nan 8.380 nan 0.000 0.509 259 F N 1.250 121.102 119.950 -0.164 0.000 2.161 259 F HA -0.184 4.676 4.527 0.554 0.000 0.300 259 F C 2.434 177.919 175.800 -0.526 0.000 1.089 259 F CA 1.298 59.170 58.000 -0.213 0.000 1.282 259 F CB 0.046 38.947 39.000 -0.166 0.000 1.010 259 F HN 0.566 nan 8.300 nan 0.000 0.485 260 Q N 0.362 119.806 119.800 -0.593 0.000 2.230 260 Q HA -0.135 4.537 4.340 0.554 0.000 0.202 260 Q C 0.378 176.290 176.000 -0.147 0.000 0.963 260 Q CA 0.897 56.289 55.803 -0.685 0.000 0.866 260 Q CB -0.675 27.788 28.738 -0.458 0.000 0.931 260 Q HN 0.330 nan 8.270 nan 0.000 0.452 261 E N 2.785 122.913 120.200 -0.121 0.000 2.101 261 E HA 0.253 4.935 4.350 0.554 0.000 0.260 261 E C -2.499 174.000 176.600 -0.168 0.000 0.897 261 E CA -3.095 53.241 56.400 -0.107 0.000 0.744 261 E CB 1.103 30.750 29.700 -0.089 0.000 1.140 261 E HN -0.049 nan 8.360 nan 0.000 0.419 262 P HA -0.099 nan 4.420 nan 0.000 0.262 262 P C 0.890 178.096 177.300 -0.157 0.000 1.199 262 P CA 0.125 63.002 63.100 -0.372 0.000 0.763 262 P CB 1.401 32.770 31.700 -0.551 0.000 0.790 263 V N 3.511 123.364 119.914 -0.102 0.000 2.490 263 V HA -0.191 4.261 4.120 0.554 0.000 0.250 263 V C 1.152 177.224 176.094 -0.037 0.000 1.061 263 V CA 1.891 64.147 62.300 -0.072 0.000 1.064 263 V CB -0.468 31.305 31.823 -0.083 0.000 0.670 263 V HN 0.535 nan 8.190 nan 0.000 0.461 264 Q N 2.184 121.978 119.800 -0.009 0.000 2.636 264 Q HA 0.321 4.993 4.340 0.554 0.000 0.233 264 Q C -2.528 173.484 176.000 0.020 0.000 1.143 264 Q CA -1.951 53.867 55.803 0.024 0.000 0.969 264 Q CB 0.977 29.762 28.738 0.079 0.000 1.185 264 Q HN 0.427 nan 8.270 nan 0.000 0.546 265 P HA 0.061 nan 4.420 nan 0.000 0.276 265 P C -0.297 177.018 177.300 0.024 0.000 1.235 265 P CA -0.024 63.070 63.100 -0.010 0.000 0.772 265 P CB 0.886 32.564 31.700 -0.037 0.000 0.871 266 L N 2.976 124.237 121.223 0.063 0.000 2.416 266 L HA 0.202 4.874 4.340 0.554 0.000 0.272 266 L C 1.568 178.450 176.870 0.020 0.000 1.161 266 L CA -0.202 54.673 54.840 0.059 0.000 0.845 266 L CB 0.224 42.358 42.059 0.126 0.000 1.119 266 L HN 0.441 nan 8.230 nan 0.000 0.464 267 T N -1.119 113.439 114.554 0.006 0.000 2.849 267 T HA 0.067 4.750 4.350 0.554 0.000 0.284 267 T C 0.667 175.364 174.700 -0.005 0.000 1.004 267 T CA -0.658 61.439 62.100 -0.005 0.000 1.021 267 T CB 1.475 70.337 68.868 -0.009 0.000 1.013 267 T HN 0.556 nan 8.240 nan 0.000 0.527 268 Q N 0.369 120.162 119.800 -0.011 0.000 2.135 268 Q HA -0.151 4.521 4.340 0.554 0.000 0.204 268 Q C 2.349 178.342 176.000 -0.012 0.000 0.981 268 Q CA 1.880 57.676 55.803 -0.013 0.000 0.856 268 Q CB -0.581 28.147 28.738 -0.017 0.000 0.902 268 Q HN 0.847 nan 8.270 nan 0.000 0.425 269 Q N -0.617 119.176 119.800 -0.013 0.000 2.084 269 Q HA -0.212 4.460 4.340 0.554 0.000 0.202 269 Q C 2.220 178.210 176.000 -0.017 0.000 0.978 269 Q CA 1.679 57.473 55.803 -0.015 0.000 0.844 269 Q CB -0.051 28.678 28.738 -0.015 0.000 0.898 269 Q HN 0.536 nan 8.270 nan 0.000 0.426 270 Q N -0.301 119.488 119.800 -0.017 0.000 2.020 270 Q HA -0.145 4.527 4.340 0.554 0.000 0.202 270 Q C 2.269 178.258 176.000 -0.018 0.000 0.982 270 Q CA 1.571 57.358 55.803 -0.027 0.000 0.838 270 Q CB -0.079 28.640 28.738 -0.032 0.000 0.899 270 Q HN 0.208 nan 8.270 nan 0.000 0.423 271 V N 1.303 121.220 119.914 0.006 0.000 2.278 271 V HA -0.369 4.084 4.120 0.554 0.000 0.251 271 V C 2.306 178.404 176.094 0.006 0.000 1.062 271 V CA 2.025 64.340 62.300 0.025 0.000 1.038 271 V CB -1.211 30.631 31.823 0.032 0.000 0.646 271 V HN 0.459 nan 8.190 nan 0.000 0.447 272 A N -0.774 122.042 122.820 -0.007 0.000 1.865 272 A HA -0.360 4.293 4.320 0.554 0.000 0.217 272 A C 2.266 179.839 177.584 -0.019 0.000 1.191 272 A CA 2.438 54.466 52.037 -0.015 0.000 0.623 272 A CB -0.669 18.320 19.000 -0.017 0.000 0.826 272 A HN 0.615 nan 8.150 nan 0.000 0.444 273 Q N -1.066 118.721 119.800 -0.021 0.000 2.170 273 Q HA -0.069 4.603 4.340 0.554 0.000 0.203 273 Q C 1.894 177.877 176.000 -0.028 0.000 0.976 273 Q CA 1.688 57.476 55.803 -0.025 0.000 0.858 273 Q CB -0.182 28.538 28.738 -0.029 0.000 0.907 273 Q HN 0.712 nan 8.270 nan 0.000 0.433 274 M N -0.399 119.184 119.600 -0.029 0.000 2.595 274 M HA -0.007 4.806 4.480 0.554 0.000 0.248 274 M C -0.131 176.162 176.300 -0.012 0.000 1.119 274 M CA 0.622 55.904 55.300 -0.029 0.000 1.079 274 M CB 0.475 33.048 32.600 -0.044 0.000 1.472 274 M HN 0.153 nan 8.290 nan 0.000 0.501 275 Q N 0.447 120.238 119.800 -0.014 0.000 2.494 275 Q HA -0.162 4.511 4.340 0.554 0.000 0.272 275 Q C -0.851 175.139 176.000 -0.016 0.000 1.145 275 Q CA 0.166 55.955 55.803 -0.022 0.000 0.943 275 Q CB -2.164 26.559 28.738 -0.026 0.000 1.338 275 Q HN 0.528 nan 8.270 nan 0.000 0.492 276 L N 0.184 121.415 121.223 0.015 0.000 2.416 276 L HA 0.062 4.734 4.340 0.554 0.000 0.272 276 L C 1.380 178.261 176.870 0.019 0.000 1.161 276 L CA 0.569 55.447 54.840 0.062 0.000 0.845 276 L CB 0.449 42.590 42.059 0.137 0.000 1.119 276 L HN 0.116 nan 8.230 nan 0.000 0.464 277 K N 1.856 122.265 120.400 0.014 0.000 2.380 277 K HA 0.053 4.705 4.320 0.554 0.000 0.198 277 K C 0.391 177.116 176.600 0.209 0.000 1.070 277 K CA 0.238 56.434 56.287 -0.151 0.000 1.040 277 K CB 0.738 32.717 32.500 -0.867 0.000 0.903 277 K HN 0.561 nan 8.250 nan 0.000 0.549 278 Y N -0.853 119.624 120.300 0.296 0.000 2.921 278 Y HA 0.156 5.041 4.550 0.558 0.000 0.246 278 Y C -0.067 175.937 175.900 0.174 0.000 1.030 278 Y CA -0.637 57.656 58.100 0.322 0.000 1.338 278 Y CB 0.517 39.207 38.460 0.383 0.000 1.493 278 Y HN -0.108 nan 8.280 nan 0.000 0.452 279 Y N 3.825 124.311 120.300 0.310 0.000 2.411 279 Y HA 0.312 5.197 4.550 0.557 0.000 0.333 279 Y C -0.337 175.613 175.900 0.082 0.000 1.186 279 Y CA 0.360 58.572 58.100 0.188 0.000 1.381 279 Y CB 0.257 38.815 38.460 0.163 0.000 1.273 279 Y HN 0.480 nan 8.280 nan 0.000 0.546 280 N N 0.185 118.529 118.700 -0.594 0.000 3.277 280 N HA 0.225 5.297 4.740 0.554 0.000 0.278 280 N C -0.342 174.767 175.510 -0.668 0.000 1.544 280 N CA -0.413 52.374 53.050 -0.439 0.000 0.869 280 N CB 0.833 39.218 38.487 -0.170 0.000 1.584 280 N HN 0.344 nan 8.380 nan 0.000 0.564 281 S N -0.870 114.655 115.700 -0.292 0.000 2.368 281 S HA -0.115 4.688 4.470 0.554 0.000 0.225 281 S C 0.605 175.131 174.600 -0.123 0.000 1.030 281 S CA 1.393 59.485 58.200 -0.179 0.000 0.999 281 S CB -0.576 62.570 63.200 -0.090 0.000 0.844 281 S HN 0.573 nan 8.310 nan 0.000 0.459 282 D N 0.689 121.015 120.400 -0.123 0.000 2.123 282 D HA -0.016 4.957 4.640 0.554 0.000 0.200 282 D C 2.037 178.289 176.300 -0.079 0.000 0.976 282 D CA 0.694 54.649 54.000 -0.075 0.000 0.831 282 D CB -0.435 40.321 40.800 -0.073 0.000 0.974 282 D HN 0.203 nan 8.370 nan 0.000 0.469 283 V N 1.484 121.296 119.914 -0.169 0.000 2.407 283 V HA -0.230 4.223 4.120 0.554 0.000 0.248 283 V C 2.404 178.440 176.094 -0.098 0.000 1.055 283 V CA 1.426 63.616 62.300 -0.184 0.000 1.049 283 V CB -0.576 31.073 31.823 -0.291 0.000 0.662 283 V HN 0.335 nan 8.190 nan 0.000 0.455 284 H N 1.306 120.229 119.070 -0.246 0.000 2.265 284 H HA -0.179 4.710 4.556 0.554 0.000 0.295 284 H C 2.559 178.018 175.328 0.218 0.000 1.084 284 H CA 2.419 58.474 56.048 0.011 0.000 1.261 284 H CB -0.082 29.701 29.762 0.034 0.000 1.360 284 H HN 0.350 nan 8.280 nan 0.000 0.487 285 R N 0.050 120.776 120.500 0.376 0.000 2.083 285 R HA -0.098 4.575 4.340 0.554 0.000 0.237 285 R C 2.626 179.094 176.300 0.279 0.000 1.137 285 R CA 1.313 57.608 56.100 0.325 0.000 0.951 285 R CB -0.454 29.931 30.300 0.142 0.000 0.851 285 R HN 0.351 nan 8.270 nan 0.000 0.434 286 A N 1.193 124.086 122.820 0.123 0.000 2.015 286 A HA -0.010 4.643 4.320 0.554 0.000 0.219 286 A C 2.309 179.894 177.584 0.001 0.000 1.163 286 A CA 1.332 53.406 52.037 0.061 0.000 0.646 286 A CB -0.436 18.559 19.000 -0.008 0.000 0.806 286 A HN 0.400 nan 8.150 nan 0.000 0.448 287 A N -1.260 121.506 122.820 -0.089 0.000 2.070 287 A HA 0.013 4.666 4.320 0.554 0.000 0.220 287 A C 1.639 178.993 177.584 -0.383 0.000 1.159 287 A CA 1.217 53.029 52.037 -0.375 0.000 0.656 287 A CB -0.707 18.029 19.000 -0.440 0.000 0.800 287 A HN 0.502 nan 8.150 nan 0.000 0.453 288 F N -0.813 119.149 119.950 0.021 0.000 2.743 288 F HA 0.141 5.001 4.527 0.555 0.000 0.297 288 F C 0.646 176.531 175.800 0.142 0.000 1.131 288 F CA 0.087 58.146 58.000 0.099 0.000 1.426 288 F CB 0.219 39.274 39.000 0.093 0.000 1.116 288 F HN -0.151 nan 8.300 nan 0.000 0.583 289 V N 3.722 123.791 119.914 0.258 0.000 2.372 289 V HA 0.123 4.575 4.120 0.554 0.000 0.261 289 V C 0.195 176.434 176.094 0.241 0.000 1.055 289 V CA -0.398 62.026 62.300 0.207 0.000 0.930 289 V CB 0.123 32.036 31.823 0.150 0.000 1.031 289 V HN 0.068 nan 8.190 nan 0.000 0.479 290 L N 6.956 128.264 121.223 0.143 0.000 2.344 290 L HA 0.549 5.222 4.340 0.554 0.000 0.272 290 L C -2.003 174.790 176.870 -0.127 0.000 1.035 290 L CA -2.072 52.776 54.840 0.014 0.000 0.807 290 L CB 1.211 43.215 42.059 -0.093 0.000 1.237 290 L HN 0.377 nan 8.230 nan 0.000 0.442 291 P HA -0.056 nan 4.420 nan 0.000 0.266 291 P C 0.304 177.335 177.300 -0.447 0.000 1.193 291 P CA 0.001 62.884 63.100 -0.361 0.000 0.770 291 P CB 0.661 32.018 31.700 -0.573 0.000 0.836 292 E N 2.573 122.652 120.200 -0.201 0.000 2.086 292 E HA -0.245 4.437 4.350 0.554 0.000 0.200 292 E C 1.568 178.076 176.600 -0.153 0.000 1.012 292 E CA 1.891 58.219 56.400 -0.119 0.000 0.812 292 E CB -0.978 28.716 29.700 -0.010 0.000 0.743 292 E HN 0.557 nan 8.360 nan 0.000 0.453 293 F N -0.211 119.658 119.950 -0.136 0.000 2.120 293 F HA -0.102 4.757 4.527 0.553 0.000 0.300 293 F C 2.075 177.773 175.800 -0.170 0.000 1.095 293 F CA 1.452 59.354 58.000 -0.163 0.000 1.249 293 F CB -1.115 37.745 39.000 -0.234 0.000 0.995 293 F HN 0.092 nan 8.300 nan 0.000 0.480 294 A N 0.847 123.147 122.820 -0.868 0.000 1.903 294 A HA 0.008 4.660 4.320 0.554 0.000 0.213 294 A C 2.471 179.872 177.584 -0.305 0.000 1.185 294 A CA 0.891 52.573 52.037 -0.591 0.000 0.628 294 A CB -0.812 17.682 19.000 -0.844 0.000 0.830 294 A HN 0.437 nan 8.150 nan 0.000 0.446 295 R N 0.276 120.615 120.500 -0.268 0.000 2.083 295 R HA -0.195 4.478 4.340 0.554 0.000 0.237 295 R C 2.209 178.464 176.300 -0.076 0.000 1.137 295 R CA 2.075 58.103 56.100 -0.120 0.000 0.951 295 R CB -0.330 29.920 30.300 -0.083 0.000 0.851 295 R HN 0.515 nan 8.270 nan 0.000 0.434 296 K N -0.259 120.097 120.400 -0.074 0.000 2.032 296 K HA -0.144 4.509 4.320 0.554 0.000 0.209 296 K C 1.978 178.561 176.600 -0.028 0.000 1.048 296 K CA 1.565 57.833 56.287 -0.032 0.000 0.927 296 K CB -0.175 32.318 32.500 -0.012 0.000 0.712 296 K HN 0.278 nan 8.250 nan 0.000 0.441 297 A N 1.027 123.822 122.820 -0.041 0.000 1.902 297 A HA -0.100 4.552 4.320 0.554 0.000 0.217 297 A C 1.974 179.536 177.584 -0.037 0.000 1.181 297 A CA 1.276 53.294 52.037 -0.031 0.000 0.623 297 A CB -0.431 18.550 19.000 -0.032 0.000 0.818 297 A HN 0.322 nan 8.150 nan 0.000 0.443 298 L N -1.643 119.546 121.223 -0.057 0.000 2.509 298 L HA 0.092 4.764 4.340 0.554 0.000 0.222 298 L C 1.567 178.434 176.870 -0.005 0.000 1.123 298 L CA 0.725 55.541 54.840 -0.040 0.000 0.856 298 L CB -0.308 41.713 42.059 -0.063 0.000 0.985 298 L HN 0.364 nan 8.230 nan 0.000 0.456 299 N N -1.600 117.097 118.700 -0.005 0.000 2.557 299 N HA 0.033 5.106 4.740 0.554 0.000 0.217 299 N C 0.169 175.684 175.510 0.010 0.000 1.062 299 N CA -0.108 52.948 53.050 0.011 0.000 0.863 299 N CB 0.586 39.081 38.487 0.014 0.000 1.390 299 N HN 0.045 nan 8.380 nan 0.000 0.445 300 D N 0.000 120.402 120.400 0.003 0.000 6.856 300 D HA 0.000 4.973 4.640 0.554 0.000 0.175 300 D CA 0.000 54.004 54.000 0.006 0.000 0.868 300 D CB 0.000 40.802 40.800 0.004 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683