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 2rbu_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.645 174.700 -0.091 0.000 1.109 3 T CA 0.000 62.062 62.100 -0.062 0.000 1.349 3 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 4 L N 2.605 123.753 121.223 -0.125 0.000 2.811 4 L HA 0.089 4.897 4.340 0.781 0.000 0.304 4 L C -0.014 176.670 176.870 -0.311 0.000 1.227 4 L CA 0.388 55.093 54.840 -0.226 0.000 0.880 4 L CB 0.353 42.230 42.059 -0.303 0.000 1.169 4 L HN 0.224 nan 8.230 nan 0.000 0.498 5 V N 3.854 123.581 119.914 -0.311 0.000 2.417 5 V HA 0.314 4.903 4.120 0.781 0.000 0.291 5 V C -0.192 175.670 176.094 -0.387 0.000 1.024 5 V CA -0.707 61.416 62.300 -0.295 0.000 0.861 5 V CB 1.450 33.179 31.823 -0.157 0.000 0.985 5 V HN 0.497 nan 8.190 nan 0.000 0.436 6 H N 3.488 122.329 119.070 -0.383 0.000 2.685 6 H HA 0.469 5.491 4.556 0.776 0.000 0.307 6 H C -0.572 174.365 175.328 -0.652 0.000 1.017 6 H CA -0.476 55.100 56.048 -0.786 0.000 1.237 6 H CB 1.791 30.653 29.762 -1.499 0.000 1.409 6 H HN 0.385 nan 8.280 nan 0.000 0.488 7 V N 2.513 122.294 119.914 -0.221 0.000 2.407 7 V HA 0.359 4.947 4.120 0.781 0.000 0.278 7 V C 0.893 177.002 176.094 0.025 0.000 1.037 7 V CA -1.003 61.224 62.300 -0.122 0.000 0.900 7 V CB 1.129 32.924 31.823 -0.046 0.000 0.983 7 V HN 0.882 nan 8.190 nan 0.000 0.459 8 A N 4.009 126.759 122.820 -0.116 0.000 2.520 8 A HA 0.450 5.239 4.320 0.781 0.000 0.245 8 A C 0.503 178.112 177.584 0.042 0.000 1.072 8 A CA 0.321 52.328 52.037 -0.050 0.000 0.761 8 A CB 0.264 19.076 19.000 -0.314 0.000 1.004 8 A HN 0.911 nan 8.150 nan 0.000 0.499 9 S N 2.585 118.332 115.700 0.078 0.000 2.756 9 S HA 0.432 5.371 4.470 0.781 0.000 0.303 9 S C -0.548 174.118 174.600 0.109 0.000 1.135 9 S CA -0.604 57.649 58.200 0.088 0.000 1.066 9 S CB 0.547 63.803 63.200 0.093 0.000 1.008 9 S HN 0.766 nan 8.310 nan 0.000 0.482 10 V N 5.037 125.030 119.914 0.132 0.000 2.540 10 V HA 0.067 4.655 4.120 0.781 0.000 0.297 10 V C 0.525 176.751 176.094 0.221 0.000 1.024 10 V CA 0.019 62.440 62.300 0.202 0.000 1.105 10 V CB -0.091 31.856 31.823 0.206 0.000 0.938 10 V HN 0.844 nan 8.190 nan 0.000 0.482 11 E N 3.326 123.719 120.200 0.322 0.000 2.608 11 E HA -0.011 4.808 4.350 0.781 0.000 0.259 11 E C 0.229 176.925 176.600 0.161 0.000 0.951 11 E CA 0.043 56.616 56.400 0.289 0.000 0.945 11 E CB 0.096 30.082 29.700 0.478 0.000 0.916 11 E HN 0.529 nan 8.360 nan 0.000 0.477 12 K N 2.213 122.675 120.400 0.103 0.000 2.466 12 K HA 0.033 4.822 4.320 0.781 0.000 0.278 12 K C 0.976 177.566 176.600 -0.016 0.000 1.048 12 K CA 1.214 57.530 56.287 0.048 0.000 1.088 12 K CB -0.354 32.169 32.500 0.039 0.000 0.884 12 K HN 0.648 nan 8.250 nan 0.000 0.478 13 G N 3.512 112.312 108.800 0.000 0.000 2.184 13 G HA2 -0.275 4.154 3.960 0.781 0.000 0.264 13 G HA3 -0.275 4.154 3.960 0.781 0.000 0.264 13 G C -0.108 174.745 174.900 -0.077 0.000 0.975 13 G CA 0.255 45.334 45.100 -0.036 0.000 0.642 13 G HN 0.582 nan 8.290 nan 0.000 0.536 14 R N 0.695 121.149 120.500 -0.076 0.000 2.531 14 R HA 0.695 5.504 4.340 0.781 0.000 0.273 14 R C 0.643 177.009 176.300 0.110 0.000 1.070 14 R CA 0.549 56.550 56.100 -0.165 0.000 1.112 14 R CB 1.321 31.405 30.300 -0.360 0.000 1.049 14 R HN 0.791 nan 8.270 nan 0.000 0.508 15 S N 0.023 115.762 115.700 0.066 0.000 2.794 15 S HA 0.163 5.102 4.470 0.781 0.000 0.299 15 S C 0.740 175.430 174.600 0.149 0.000 1.179 15 S CA -0.799 57.536 58.200 0.226 0.000 0.838 15 S CB 0.505 63.789 63.200 0.140 0.000 1.206 15 S HN 0.635 nan 8.310 nan 0.000 0.523 16 Y N 1.081 121.279 120.300 -0.171 0.000 2.102 16 Y HA -0.222 4.796 4.550 0.780 0.000 0.280 16 Y C 2.459 178.289 175.900 -0.117 0.000 1.178 16 Y CA 2.694 60.490 58.100 -0.508 0.000 1.146 16 Y CB -0.414 37.859 38.460 -0.310 0.000 0.968 16 Y HN 0.945 nan 8.280 nan 0.000 0.504 17 E N -0.272 119.898 120.200 -0.050 0.000 2.118 17 E HA -0.247 4.571 4.350 0.781 0.000 0.195 17 E C 1.785 178.272 176.600 -0.189 0.000 0.992 17 E CA 1.596 57.918 56.400 -0.129 0.000 0.804 17 E CB -0.239 29.449 29.700 -0.019 0.000 0.741 17 E HN 0.624 nan 8.360 nan 0.000 0.458 18 D N -0.334 119.929 120.400 -0.228 0.000 2.104 18 D HA -0.170 4.938 4.640 0.781 0.000 0.194 18 D C 1.786 177.909 176.300 -0.295 0.000 0.994 18 D CA 1.173 54.969 54.000 -0.339 0.000 0.830 18 D CB -0.277 40.073 40.800 -0.750 0.000 0.959 18 D HN 0.290 nan 8.370 nan 0.000 0.452 19 F N 0.878 120.787 119.950 -0.068 0.000 2.259 19 F HA -0.072 4.924 4.527 0.782 0.000 0.298 19 F C 2.652 178.100 175.800 -0.587 0.000 1.088 19 F CA 0.431 58.325 58.000 -0.177 0.000 1.358 19 F CB -0.470 38.605 39.000 0.124 0.000 1.040 19 F HN -0.146 nan 8.300 nan 0.000 0.505 20 Q N 1.177 120.756 119.800 -0.368 0.000 2.124 20 Q HA -0.180 4.629 4.340 0.781 0.000 0.202 20 Q C 1.888 177.700 176.000 -0.313 0.000 0.977 20 Q CA 1.738 57.270 55.803 -0.452 0.000 0.850 20 Q CB -0.205 28.270 28.738 -0.438 0.000 0.901 20 Q HN 0.289 nan 8.270 nan 0.000 0.429 21 K N -0.987 119.251 120.400 -0.270 0.000 2.057 21 K HA -0.099 4.689 4.320 0.781 0.000 0.207 21 K C 1.952 178.273 176.600 -0.464 0.000 1.049 21 K CA 1.462 57.617 56.287 -0.220 0.000 0.931 21 K CB -0.062 32.398 32.500 -0.067 0.000 0.714 21 K HN 0.075 nan 8.250 nan 0.000 0.440 22 V N 0.500 119.954 119.914 -0.766 0.000 2.307 22 V HA -0.269 4.319 4.120 0.781 0.000 0.245 22 V C 2.006 177.763 176.094 -0.562 0.000 1.045 22 V CA 1.694 63.398 62.300 -0.993 0.000 1.024 22 V CB -0.661 30.605 31.823 -0.929 0.000 0.651 22 V HN 0.264 nan 8.190 nan 0.000 0.449 23 Y N 1.860 121.754 120.300 -0.677 0.000 2.069 23 Y HA -0.349 4.670 4.550 0.780 0.000 0.278 23 Y C 2.392 178.093 175.900 -0.332 0.000 1.175 23 Y CA 2.353 60.105 58.100 -0.580 0.000 1.134 23 Y CB -0.713 37.261 38.460 -0.810 0.000 0.965 23 Y HN 0.352 nan 8.280 nan 0.000 0.498 24 N N -0.292 118.404 118.700 -0.008 0.000 2.120 24 N HA -0.214 4.994 4.740 0.781 0.000 0.188 24 N C 1.992 177.468 175.510 -0.057 0.000 1.024 24 N CA 0.829 53.896 53.050 0.028 0.000 0.852 24 N CB -0.361 38.147 38.487 0.036 0.000 1.003 24 N HN 0.494 nan 8.380 nan 0.000 0.424 25 A N 1.484 124.252 122.820 -0.085 0.000 1.877 25 A HA -0.117 4.671 4.320 0.781 0.000 0.216 25 A C 2.138 179.664 177.584 -0.096 0.000 1.186 25 A CA 1.041 53.060 52.037 -0.031 0.000 0.620 25 A CB -0.650 18.430 19.000 0.135 0.000 0.822 25 A HN 0.178 nan 8.150 nan 0.000 0.443 26 I N -0.163 120.308 120.570 -0.164 0.000 2.163 26 I HA -0.309 4.329 4.170 0.781 0.000 0.243 26 I C 2.990 179.071 176.117 -0.060 0.000 1.085 26 I CA 1.222 62.464 61.300 -0.097 0.000 1.347 26 I CB -0.419 37.460 38.000 -0.203 0.000 1.044 26 I HN 0.355 nan 8.210 nan 0.000 0.408 27 A N 0.808 123.498 122.820 -0.217 0.000 1.902 27 A HA -0.156 4.632 4.320 0.781 0.000 0.217 27 A C 2.313 179.883 177.584 -0.022 0.000 1.181 27 A CA 1.462 53.403 52.037 -0.160 0.000 0.623 27 A CB -0.861 18.020 19.000 -0.199 0.000 0.818 27 A HN 0.388 nan 8.150 nan 0.000 0.443 28 L N -0.888 120.324 121.223 -0.019 0.000 2.093 28 L HA -0.161 4.648 4.340 0.781 0.000 0.208 28 L C 2.627 179.506 176.870 0.015 0.000 1.085 28 L CA 1.813 56.657 54.840 0.007 0.000 0.755 28 L CB -0.306 41.752 42.059 -0.002 0.000 0.904 28 L HN 0.432 nan 8.230 nan 0.000 0.435 29 K N 0.381 120.777 120.400 -0.007 0.000 2.155 29 K HA -0.131 4.658 4.320 0.781 0.000 0.203 29 K C 2.160 178.884 176.600 0.207 0.000 1.052 29 K CA 0.885 57.146 56.287 -0.042 0.000 0.948 29 K CB 0.037 32.301 32.500 -0.392 0.000 0.728 29 K HN 0.219 nan 8.250 nan 0.000 0.448 30 L N 0.607 122.018 121.223 0.314 0.000 2.042 30 L HA -0.198 4.611 4.340 0.781 0.000 0.210 30 L C 2.816 179.794 176.870 0.179 0.000 1.076 30 L CA 1.363 56.358 54.840 0.257 0.000 0.749 30 L CB -0.358 41.751 42.059 0.084 0.000 0.893 30 L HN 0.250 nan 8.230 nan 0.000 0.432 31 R N -0.048 120.524 120.500 0.121 0.000 2.092 31 R HA -0.212 4.597 4.340 0.781 0.000 0.231 31 R C 2.196 178.562 176.300 0.110 0.000 1.119 31 R CA 1.621 57.782 56.100 0.101 0.000 0.970 31 R CB 0.034 30.377 30.300 0.072 0.000 0.864 31 R HN 0.217 nan 8.270 nan 0.000 0.440 32 E N 0.963 121.223 120.200 0.100 0.000 2.046 32 E HA -0.118 4.701 4.350 0.781 0.000 0.190 32 E C -0.052 176.619 176.600 0.118 0.000 0.982 32 E CA 1.382 57.832 56.400 0.083 0.000 0.800 32 E CB -0.000 29.721 29.700 0.035 0.000 0.756 32 E HN 0.197 nan 8.360 nan 0.000 0.449 33 D N 1.496 122.003 120.400 0.178 0.000 2.994 33 D HA -0.006 5.102 4.640 0.781 0.000 0.240 33 D C 0.058 176.516 176.300 0.263 0.000 1.195 33 D CA 0.205 54.354 54.000 0.249 0.000 0.957 33 D CB 0.058 41.084 40.800 0.376 0.000 1.105 33 D HN 0.371 nan 8.370 nan 0.000 0.477 34 D N -0.575 119.921 120.400 0.160 0.000 2.317 34 D HA -0.163 4.946 4.640 0.781 0.000 0.211 34 D C 1.333 177.609 176.300 -0.040 0.000 0.966 34 D CA 0.445 54.526 54.000 0.135 0.000 0.876 34 D CB 0.114 41.025 40.800 0.184 0.000 0.927 34 D HN 0.305 nan 8.370 nan 0.000 0.519 35 E N -0.909 119.157 120.200 -0.222 0.000 2.216 35 E HA -0.103 4.716 4.350 0.781 0.000 0.192 35 E C 0.027 176.315 176.600 -0.520 0.000 0.988 35 E CA -0.261 55.668 56.400 -0.786 0.000 0.834 35 E CB -0.150 29.262 29.700 -0.480 0.000 0.772 35 E HN 0.274 nan 8.360 nan 0.000 0.479 36 Y N 1.991 122.091 120.300 -0.333 0.000 2.904 36 Y HA -0.149 4.868 4.550 0.779 0.000 0.336 36 Y C 0.126 175.834 175.900 -0.321 0.000 1.263 36 Y CA 0.717 58.590 58.100 -0.379 0.000 1.547 36 Y CB 0.212 38.199 38.460 -0.789 0.000 1.272 36 Y HN 0.052 nan 8.280 nan 0.000 0.596 37 D N 5.202 124.953 120.400 -1.082 0.000 2.737 37 D HA -0.297 4.812 4.640 0.781 0.000 0.238 37 D C -0.387 175.715 176.300 -0.330 0.000 1.157 37 D CA 1.368 54.893 54.000 -0.791 0.000 0.694 37 D CB -1.356 38.859 40.800 -0.975 0.000 1.021 37 D HN 0.849 nan 8.370 nan 0.000 0.420 38 N N 0.535 119.101 118.700 -0.224 0.000 2.725 38 N HA -0.300 4.908 4.740 0.781 0.000 0.251 38 N C -0.025 175.560 175.510 0.125 0.000 1.031 38 N CA 1.352 54.391 53.050 -0.018 0.000 0.720 38 N CB -1.310 37.188 38.487 0.017 0.000 0.930 38 N HN 0.685 nan 8.380 nan 0.000 0.543 39 Y N -3.418 116.848 120.300 -0.057 0.000 4.729 39 Y HA -0.293 4.726 4.550 0.781 0.000 0.239 39 Y C 1.652 177.549 175.900 -0.005 0.000 1.043 39 Y CA 0.872 58.965 58.100 -0.010 0.000 2.045 39 Y CB -2.059 36.404 38.460 0.005 0.000 1.599 39 Y HN 0.387 nan 8.280 nan 0.000 0.655 40 I N -0.213 120.379 120.570 0.037 0.000 2.353 40 I HA 0.007 4.646 4.170 0.781 0.000 0.248 40 I C 1.777 177.932 176.117 0.063 0.000 1.119 40 I CA 1.348 62.670 61.300 0.037 0.000 1.417 40 I CB -0.497 37.498 38.000 -0.009 0.000 1.078 40 I HN 0.542 nan 8.210 nan 0.000 0.421 41 G N -0.302 108.531 108.800 0.056 0.000 2.796 41 G HA2 -0.296 4.132 3.960 0.781 0.000 0.571 41 G HA3 -0.296 4.132 3.960 0.781 0.000 0.571 41 G C -0.250 174.735 174.900 0.142 0.000 1.370 41 G CA -0.293 44.881 45.100 0.123 0.000 0.856 41 G HN 0.171 nan 8.290 nan 0.000 0.538 42 Y N 1.718 122.027 120.300 0.015 0.000 2.490 42 Y HA 0.247 5.264 4.550 0.779 0.000 0.281 42 Y C 2.710 178.454 175.900 -0.260 0.000 1.174 42 Y CA 1.359 59.308 58.100 -0.252 0.000 1.295 42 Y CB 0.145 38.158 38.460 -0.745 0.000 1.062 42 Y HN 0.811 nan 8.280 nan 0.000 0.522 43 G N 1.654 110.446 108.800 -0.015 0.000 2.545 43 G HA2 -0.263 4.165 3.960 0.781 0.000 0.217 43 G HA3 -0.263 4.165 3.960 0.781 0.000 0.217 43 G C -0.563 174.337 174.900 -0.001 0.000 1.218 43 G CA 0.991 46.071 45.100 -0.032 0.000 0.787 43 G HN 0.262 nan 8.290 nan 0.000 0.571 44 P HA -0.076 nan 4.420 nan 0.000 0.215 44 P C 2.153 179.495 177.300 0.070 0.000 1.157 44 P CA 0.948 64.083 63.100 0.059 0.000 0.868 44 P CB -0.199 31.540 31.700 0.064 0.000 0.788 45 V N -0.720 119.238 119.914 0.074 0.000 2.515 45 V HA -0.190 4.398 4.120 0.781 0.000 0.250 45 V C 2.103 178.197 176.094 0.001 0.000 1.058 45 V CA 1.544 63.877 62.300 0.055 0.000 1.064 45 V CB -1.048 30.829 31.823 0.089 0.000 0.675 45 V HN 0.010 nan 8.190 nan 0.000 0.461 46 L N -0.992 120.205 121.223 -0.043 0.000 2.093 46 L HA -0.105 4.704 4.340 0.781 0.000 0.208 46 L C 2.453 179.362 176.870 0.066 0.000 1.085 46 L CA 1.188 55.994 54.840 -0.057 0.000 0.755 46 L CB -0.553 41.402 42.059 -0.173 0.000 0.904 46 L HN 0.226 nan 8.230 nan 0.000 0.435 47 V N -0.129 119.849 119.914 0.107 0.000 2.295 47 V HA -0.298 4.290 4.120 0.781 0.000 0.246 47 V C 2.652 178.940 176.094 0.323 0.000 1.049 47 V CA 1.862 64.302 62.300 0.233 0.000 1.024 47 V CB -0.664 31.241 31.823 0.138 0.000 0.648 47 V HN 0.448 nan 8.190 nan 0.000 0.447 48 R N -0.380 120.254 120.500 0.222 0.000 2.081 48 R HA -0.178 4.630 4.340 0.781 0.000 0.235 48 R C 2.307 178.669 176.300 0.104 0.000 1.131 48 R CA 1.724 57.971 56.100 0.245 0.000 0.960 48 R CB -0.377 29.972 30.300 0.082 0.000 0.856 48 R HN 0.430 nan 8.270 nan 0.000 0.436 49 L N 0.811 122.028 121.223 -0.010 0.000 1.989 49 L HA -0.138 4.671 4.340 0.781 0.000 0.211 49 L C 2.286 179.150 176.870 -0.010 0.000 1.071 49 L CA 2.310 57.063 54.840 -0.144 0.000 0.749 49 L CB -0.846 41.089 42.059 -0.207 0.000 0.890 49 L HN 0.250 nan 8.230 nan 0.000 0.431 50 A N -0.509 122.406 122.820 0.159 0.000 1.940 50 A HA -0.284 4.504 4.320 0.781 0.000 0.219 50 A C 2.277 180.045 177.584 0.306 0.000 1.176 50 A CA 1.831 54.007 52.037 0.232 0.000 0.631 50 A CB -1.444 17.737 19.000 0.302 0.000 0.814 50 A HN 0.839 nan 8.150 nan 0.000 0.446 51 W N 0.031 121.498 121.300 0.277 0.000 2.355 51 W HA -0.201 4.929 4.660 0.783 0.000 0.309 51 W C 1.856 178.570 176.519 0.325 0.000 1.206 51 W CA 1.746 59.291 57.345 0.334 0.000 1.284 51 W CB -0.705 29.020 29.460 0.443 0.000 1.145 51 W HN 0.575 nan 8.180 nan 0.000 0.502 52 H N 1.018 119.880 119.070 -0.346 0.000 2.423 52 H HA -0.148 4.913 4.556 0.843 0.000 0.297 52 H C 2.220 177.404 175.328 -0.240 0.000 1.075 52 H CA 1.841 57.568 56.048 -0.535 0.000 1.342 52 H CB 0.066 29.594 29.762 -0.389 0.000 1.395 52 H HN 0.299 nan 8.280 nan 0.000 0.530 53 I N -1.289 119.278 120.570 -0.005 0.000 2.676 53 I HA -0.060 4.579 4.170 0.781 0.000 0.259 53 I C 1.923 178.112 176.117 0.119 0.000 1.194 53 I CA 1.009 62.352 61.300 0.072 0.000 1.473 53 I CB 0.001 38.067 38.000 0.111 0.000 1.096 53 I HN -0.093 nan 8.210 nan 0.000 0.443 54 S N 1.174 116.941 115.700 0.111 0.000 2.439 54 S HA 0.191 5.130 4.470 0.781 0.000 0.224 54 S C 1.962 176.663 174.600 0.168 0.000 1.029 54 S CA 0.687 58.974 58.200 0.144 0.000 0.946 54 S CB -0.420 62.874 63.200 0.157 0.000 0.797 54 S HN 0.668 nan 8.310 nan 0.000 0.504 55 G N 1.906 110.727 108.800 0.037 0.000 2.848 55 G HA2 -0.072 4.356 3.960 0.781 0.000 0.208 55 G HA3 -0.072 4.356 3.960 0.781 0.000 0.208 55 G C 1.334 176.225 174.900 -0.014 0.000 1.152 55 G CA 1.142 46.222 45.100 -0.032 0.000 0.789 55 G HN 0.599 nan 8.290 nan 0.000 0.531 56 T N -3.393 111.176 114.554 0.024 0.000 3.118 56 T HA -0.046 4.772 4.350 0.781 0.000 0.260 56 T C 0.915 175.709 174.700 0.156 0.000 1.139 56 T CA -0.509 61.633 62.100 0.071 0.000 1.085 56 T CB -0.136 68.786 68.868 0.091 0.000 0.934 56 T HN 0.215 nan 8.240 nan 0.000 0.518 57 W N 2.936 124.244 121.300 0.013 0.000 2.193 57 W HA 0.406 5.525 4.660 0.765 0.000 0.338 57 W C -0.569 175.938 176.519 -0.020 0.000 1.310 57 W CA -0.577 56.781 57.345 0.020 0.000 1.243 57 W CB 0.379 29.862 29.460 0.039 0.000 1.165 57 W HN 0.020 nan 8.180 nan 0.000 0.566 58 D N 4.915 124.938 120.400 -0.628 0.000 2.471 58 D HA 0.082 5.190 4.640 0.781 0.000 0.245 58 D C 0.973 176.499 176.300 -1.290 0.000 1.116 58 D CA -0.433 53.131 54.000 -0.726 0.000 0.853 58 D CB 1.359 41.980 40.800 -0.299 0.000 1.123 58 D HN 0.588 nan 8.370 nan 0.000 0.540 59 K N 2.739 122.191 120.400 -1.580 0.000 2.280 59 K HA -0.182 4.606 4.320 0.781 0.000 0.202 59 K C 0.653 176.811 176.600 -0.735 0.000 1.047 59 K CA 1.216 56.618 56.287 -1.475 0.000 0.942 59 K CB -0.199 31.671 32.500 -1.051 0.000 0.739 59 K HN 0.424 nan 8.250 nan 0.000 0.457 60 H N 1.320 120.135 119.070 -0.424 0.000 2.423 60 H HA -0.059 4.956 4.556 0.766 0.000 0.297 60 H C 0.806 176.022 175.328 -0.186 0.000 1.075 60 H CA 1.638 57.543 56.048 -0.239 0.000 1.342 60 H CB 0.114 29.760 29.762 -0.194 0.000 1.395 60 H HN 0.675 nan 8.280 nan 0.000 0.530 61 D N -2.289 118.043 120.400 -0.113 0.000 2.525 61 D HA 0.015 5.124 4.640 0.781 0.000 0.231 61 D C 0.051 176.299 176.300 -0.087 0.000 1.216 61 D CA -0.212 53.741 54.000 -0.079 0.000 0.813 61 D CB -0.510 40.259 40.800 -0.051 0.000 1.108 61 D HN 0.083 nan 8.370 nan 0.000 0.524 62 N N 0.662 119.282 118.700 -0.134 0.000 2.725 62 N HA -0.186 5.023 4.740 0.781 0.000 0.249 62 N C -0.623 174.948 175.510 0.102 0.000 1.103 62 N CA 1.308 54.388 53.050 0.049 0.000 0.707 62 N CB -1.703 36.837 38.487 0.089 0.000 1.043 62 N HN 0.616 nan 8.380 nan 0.000 0.553 63 T N -3.325 111.244 114.554 0.024 0.000 2.874 63 T HA 0.669 5.487 4.350 0.781 0.000 0.281 63 T C 1.315 176.135 174.700 0.200 0.000 0.994 63 T CA 0.244 62.411 62.100 0.112 0.000 1.015 63 T CB 1.505 70.400 68.868 0.046 0.000 1.028 63 T HN 1.119 nan 8.240 nan 0.000 0.523 64 G N 0.081 109.020 108.800 0.231 0.000 2.601 64 G HA2 0.330 4.759 3.960 0.781 0.000 0.252 64 G HA3 0.330 4.759 3.960 0.781 0.000 0.252 64 G C 0.413 175.538 174.900 0.375 0.000 1.294 64 G CA 0.105 45.362 45.100 0.262 0.000 0.912 64 G HN 2.800 nan 8.290 nan 0.000 0.574 65 G N -2.910 106.100 108.800 0.350 0.000 2.746 65 G HA2 0.311 4.739 3.960 0.781 0.000 0.685 65 G HA3 0.311 4.739 3.960 0.781 0.000 0.685 65 G C 1.160 176.183 174.900 0.205 0.000 1.350 65 G CA 1.108 46.371 45.100 0.272 0.000 0.837 65 G HN 2.475 nan 8.290 nan 0.000 0.564 66 S N -0.957 114.826 115.700 0.139 0.000 2.453 66 S HA -0.100 4.839 4.470 0.781 0.000 0.231 66 S C 1.902 176.592 174.600 0.151 0.000 1.005 66 S CA 1.830 60.124 58.200 0.156 0.000 0.949 66 S CB -0.307 62.961 63.200 0.112 0.000 0.774 66 S HN 1.379 nan 8.310 nan 0.000 0.510 67 Y N 2.890 123.181 120.300 -0.015 0.000 2.081 67 Y HA -0.051 4.965 4.550 0.777 0.000 0.280 67 Y C 2.413 178.259 175.900 -0.091 0.000 1.163 67 Y CA 1.696 59.733 58.100 -0.105 0.000 1.135 67 Y CB -0.969 37.353 38.460 -0.230 0.000 0.970 67 Y HN 0.345 nan 8.280 nan 0.000 0.498 68 G N -1.393 107.448 108.800 0.069 0.000 2.744 68 G HA2 0.150 4.578 3.960 0.781 0.000 0.211 68 G HA3 0.150 4.578 3.960 0.781 0.000 0.211 68 G C 1.253 176.209 174.900 0.093 0.000 1.143 68 G CA 0.352 45.477 45.100 0.042 0.000 0.788 68 G HN 0.954 nan 8.290 nan 0.000 0.534 69 G N 0.350 109.233 108.800 0.139 0.000 2.249 69 G HA2 -0.309 4.119 3.960 0.781 0.000 0.273 69 G HA3 -0.309 4.119 3.960 0.781 0.000 0.273 69 G C 1.150 176.267 174.900 0.362 0.000 1.036 69 G CA 1.425 46.665 45.100 0.233 0.000 0.824 69 G HN 1.110 nan 8.290 nan 0.000 0.504 70 T N -3.464 111.317 114.554 0.378 0.000 3.118 70 T HA -0.038 4.780 4.350 0.781 0.000 0.260 70 T C 1.774 176.703 174.700 0.382 0.000 1.139 70 T CA 1.296 63.663 62.100 0.445 0.000 1.085 70 T CB -0.121 69.000 68.868 0.421 0.000 0.934 70 T HN 0.678 nan 8.240 nan 0.000 0.518 71 Y N 3.442 123.901 120.300 0.264 0.000 2.384 71 Y HA -0.181 4.832 4.550 0.773 0.000 0.289 71 Y C 2.450 178.396 175.900 0.077 0.000 1.152 71 Y CA 1.389 59.570 58.100 0.134 0.000 1.258 71 Y CB -0.315 38.108 38.460 -0.061 0.000 0.979 71 Y HN 0.306 nan 8.280 nan 0.000 0.549 72 R N -0.978 119.553 120.500 0.051 0.000 2.285 72 R HA -0.077 4.731 4.340 0.781 0.000 0.213 72 R C -0.504 175.463 176.300 -0.554 0.000 1.068 72 R CA 0.446 56.375 56.100 -0.285 0.000 1.004 72 R CB -0.785 29.418 30.300 -0.162 0.000 0.873 72 R HN 0.198 nan 8.270 nan 0.000 0.467 73 F N 2.534 122.417 119.950 -0.113 0.000 2.399 73 F HA 0.252 5.244 4.527 0.775 0.000 0.334 73 F C 1.504 177.222 175.800 -0.136 0.000 1.097 73 F CA -1.470 56.462 58.000 -0.112 0.000 1.076 73 F CB 1.715 40.700 39.000 -0.025 0.000 1.162 73 F HN -0.131 nan 8.300 nan 0.000 0.495 74 K N 1.452 121.901 120.400 0.080 0.000 2.113 74 K HA -0.258 4.531 4.320 0.781 0.000 0.208 74 K C 1.716 178.357 176.600 0.067 0.000 1.047 74 K CA 1.958 58.259 56.287 0.022 0.000 0.928 74 K CB -0.198 32.306 32.500 0.007 0.000 0.716 74 K HN 0.621 nan 8.250 nan 0.000 0.446 75 K N 1.240 121.686 120.400 0.076 0.000 2.032 75 K HA -0.233 4.555 4.320 0.781 0.000 0.209 75 K C 2.264 178.903 176.600 0.065 0.000 1.048 75 K CA 2.011 58.334 56.287 0.061 0.000 0.927 75 K CB -0.012 32.519 32.500 0.050 0.000 0.712 75 K HN 0.413 nan 8.250 nan 0.000 0.441 76 E N -0.629 119.620 120.200 0.082 0.000 2.051 76 E HA -0.148 4.670 4.350 0.781 0.000 0.189 76 E C 1.872 178.467 176.600 -0.009 0.000 0.979 76 E CA 0.575 57.021 56.400 0.077 0.000 0.803 76 E CB -0.184 29.603 29.700 0.145 0.000 0.761 76 E HN 0.309 nan 8.360 nan 0.000 0.451 77 F N 2.058 121.771 119.950 -0.394 0.000 2.147 77 F HA -0.223 4.773 4.527 0.783 0.000 0.301 77 F C 1.645 177.314 175.800 -0.218 0.000 1.084 77 F CA 1.593 59.224 58.000 -0.614 0.000 1.268 77 F CB 0.036 38.638 39.000 -0.664 0.000 1.009 77 F HN 0.081 nan 8.300 nan 0.000 0.486 78 N N 0.179 118.893 118.700 0.023 0.000 2.336 78 N HA -0.049 5.159 4.740 0.781 0.000 0.189 78 N C -0.301 175.213 175.510 0.007 0.000 1.113 78 N CA 0.216 53.273 53.050 0.012 0.000 0.858 78 N CB -0.632 37.892 38.487 0.062 0.000 0.970 78 N HN 0.240 nan 8.380 nan 0.000 0.471 79 D N 1.875 122.285 120.400 0.017 0.000 2.581 79 D HA -0.040 5.069 4.640 0.781 0.000 0.238 79 D C -1.398 174.920 176.300 0.030 0.000 1.145 79 D CA -1.230 52.790 54.000 0.034 0.000 0.866 79 D CB 1.269 42.101 40.800 0.054 0.000 1.151 79 D HN 0.058 nan 8.370 nan 0.000 0.500 80 P HA -0.115 nan 4.420 nan 0.000 0.217 80 P C 1.203 178.541 177.300 0.063 0.000 1.148 80 P CA 0.943 64.065 63.100 0.037 0.000 0.828 80 P CB 0.217 31.938 31.700 0.036 0.000 0.783 81 S N -0.904 114.840 115.700 0.073 0.000 2.442 81 S HA -0.080 4.858 4.470 0.781 0.000 0.236 81 S C 1.337 176.063 174.600 0.211 0.000 1.007 81 S CA 0.985 59.255 58.200 0.116 0.000 0.965 81 S CB -0.735 62.487 63.200 0.035 0.000 0.773 81 S HN 0.238 nan 8.310 nan 0.000 0.504 82 N N 1.281 120.071 118.700 0.151 0.000 2.235 82 N HA 0.288 5.497 4.740 0.781 0.000 0.209 82 N C -0.021 175.498 175.510 0.015 0.000 1.122 82 N CA -0.023 53.112 53.050 0.143 0.000 0.845 82 N CB 0.152 38.740 38.487 0.170 0.000 1.004 82 N HN 0.291 nan 8.380 nan 0.000 0.499 83 A N -0.001 122.829 122.820 0.017 0.000 2.545 83 A HA 0.445 5.234 4.320 0.781 0.000 0.253 83 A C 1.474 179.041 177.584 -0.027 0.000 1.074 83 A CA 0.873 52.899 52.037 -0.018 0.000 0.760 83 A CB -0.361 18.647 19.000 0.012 0.000 1.005 83 A HN 0.444 nan 8.150 nan 0.000 0.506 84 G N 1.282 110.046 108.800 -0.059 0.000 2.279 84 G HA2 -0.248 4.181 3.960 0.781 0.000 0.223 84 G HA3 -0.248 4.181 3.960 0.781 0.000 0.223 84 G C 0.874 175.745 174.900 -0.048 0.000 1.015 84 G CA 0.299 45.362 45.100 -0.061 0.000 0.621 84 G HN 0.745 nan 8.290 nan 0.000 0.506 85 L N 0.817 121.993 121.223 -0.079 0.000 2.376 85 L HA -0.015 4.793 4.340 0.781 0.000 0.219 85 L C 2.895 179.759 176.870 -0.009 0.000 1.133 85 L CA 1.613 56.401 54.840 -0.086 0.000 0.816 85 L CB -0.343 41.615 42.059 -0.168 0.000 0.933 85 L HN 0.320 nan 8.230 nan 0.000 0.449 86 Q N -0.028 119.723 119.800 -0.082 0.000 2.197 86 Q HA -0.207 4.602 4.340 0.781 0.000 0.207 86 Q C 1.933 178.070 176.000 0.228 0.000 0.984 86 Q CA 1.432 57.250 55.803 0.026 0.000 0.869 86 Q CB -0.316 28.385 28.738 -0.063 0.000 0.906 86 Q HN 0.475 nan 8.270 nan 0.000 0.426 87 N N -0.258 118.532 118.700 0.151 0.000 2.120 87 N HA -0.113 5.095 4.740 0.781 0.000 0.188 87 N C 1.804 177.425 175.510 0.185 0.000 1.024 87 N CA 1.506 54.667 53.050 0.185 0.000 0.852 87 N CB -0.504 38.079 38.487 0.161 0.000 1.003 87 N HN 0.427 nan 8.380 nan 0.000 0.424 88 G N 0.355 109.226 108.800 0.119 0.000 2.402 88 G HA2 -0.229 4.200 3.960 0.781 0.000 0.216 88 G HA3 -0.229 4.200 3.960 0.781 0.000 0.216 88 G C 1.402 176.387 174.900 0.141 0.000 1.162 88 G CA 0.156 45.292 45.100 0.060 0.000 0.777 88 G HN 0.270 nan 8.290 nan 0.000 0.539 89 F N 1.658 121.669 119.950 0.101 0.000 2.102 89 F HA 0.007 5.002 4.527 0.781 0.000 0.298 89 F C 2.687 178.611 175.800 0.206 0.000 1.105 89 F CA 1.811 59.946 58.000 0.225 0.000 1.239 89 F CB -0.019 39.275 39.000 0.491 0.000 0.991 89 F HN 0.020 nan 8.300 nan 0.000 0.474 90 K N -0.651 119.920 120.400 0.284 0.000 2.097 90 K HA -0.215 4.574 4.320 0.781 0.000 0.206 90 K C 2.089 178.647 176.600 -0.069 0.000 1.049 90 K CA 1.708 58.061 56.287 0.110 0.000 0.933 90 K CB -0.718 31.892 32.500 0.184 0.000 0.717 90 K HN 0.349 nan 8.250 nan 0.000 0.442 91 F N 1.874 121.655 119.950 -0.282 0.000 2.095 91 F HA -0.175 4.821 4.527 0.782 0.000 0.298 91 F C 1.708 177.301 175.800 -0.344 0.000 1.104 91 F CA 1.406 59.107 58.000 -0.499 0.000 1.232 91 F CB -0.111 38.400 39.000 -0.814 0.000 0.987 91 F HN -0.115 nan 8.300 nan 0.000 0.475 92 L N -0.174 121.028 121.223 -0.034 0.000 2.395 92 L HA -0.077 4.732 4.340 0.781 0.000 0.218 92 L C 2.209 178.935 176.870 -0.240 0.000 1.130 92 L CA 0.597 55.377 54.840 -0.101 0.000 0.826 92 L CB -0.680 41.381 42.059 0.003 0.000 0.941 92 L HN 0.185 nan 8.230 nan 0.000 0.451 93 E N 0.801 120.809 120.200 -0.319 0.000 2.065 93 E HA -0.233 4.585 4.350 0.781 0.000 0.201 93 E C -0.598 175.891 176.600 -0.184 0.000 1.016 93 E CA 1.743 57.980 56.400 -0.272 0.000 0.818 93 E CB -0.945 28.613 29.700 -0.237 0.000 0.749 93 E HN 0.447 nan 8.360 nan 0.000 0.453 94 P HA -0.127 nan 4.420 nan 0.000 0.218 94 P C 1.431 178.629 177.300 -0.172 0.000 1.149 94 P CA 1.058 64.039 63.100 -0.198 0.000 0.817 94 P CB -0.103 31.454 31.700 -0.238 0.000 0.785 95 I N -0.139 120.324 120.570 -0.179 0.000 2.179 95 I HA -0.235 4.403 4.170 0.781 0.000 0.242 95 I C 2.600 178.729 176.117 0.019 0.000 1.088 95 I CA 1.701 62.963 61.300 -0.063 0.000 1.357 95 I CB -2.040 35.888 38.000 -0.121 0.000 1.051 95 I HN 0.133 nan 8.210 nan 0.000 0.409 96 H N 1.025 119.999 119.070 -0.159 0.000 2.423 96 H HA -0.099 4.926 4.556 0.781 0.000 0.297 96 H C 2.165 177.386 175.328 -0.179 0.000 1.075 96 H CA 0.814 56.754 56.048 -0.180 0.000 1.342 96 H CB 0.422 30.066 29.762 -0.197 0.000 1.395 96 H HN 0.105 nan 8.280 nan 0.000 0.530 97 K N 0.633 120.996 120.400 -0.062 0.000 2.097 97 K HA -0.162 4.627 4.320 0.781 0.000 0.205 97 K C 2.009 178.493 176.600 -0.195 0.000 1.050 97 K CA 1.070 57.274 56.287 -0.138 0.000 0.938 97 K CB -0.137 32.282 32.500 -0.136 0.000 0.718 97 K HN 0.517 nan 8.250 nan 0.000 0.442 98 E N -0.493 119.547 120.200 -0.268 0.000 2.150 98 E HA -0.104 4.715 4.350 0.781 0.000 0.193 98 E C -0.342 175.794 176.600 -0.773 0.000 0.985 98 E CA 0.712 56.784 56.400 -0.547 0.000 0.814 98 E CB 0.214 29.484 29.700 -0.715 0.000 0.752 98 E HN 0.101 nan 8.360 nan 0.000 0.466 99 F N 0.409 120.222 119.950 -0.229 0.000 2.531 99 F HA 0.303 5.299 4.527 0.781 0.000 0.333 99 F C -1.933 173.539 175.800 -0.547 0.000 1.292 99 F CA -2.039 55.660 58.000 -0.502 0.000 1.184 99 F CB 1.643 40.183 39.000 -0.766 0.000 1.426 99 F HN -0.019 nan 8.300 nan 0.000 0.559 100 P HA -0.124 nan 4.420 nan 0.000 0.233 100 P C 1.403 178.691 177.300 -0.020 0.000 1.167 100 P CA 1.010 64.048 63.100 -0.103 0.000 0.770 100 P CB -0.062 31.590 31.700 -0.080 0.000 0.837 101 W N -0.273 121.086 121.300 0.098 0.000 2.519 101 W HA 0.158 5.287 4.660 0.782 0.000 0.266 101 W C 0.733 177.323 176.519 0.119 0.000 1.253 101 W CA -0.473 56.920 57.345 0.081 0.000 1.274 101 W CB -1.311 28.177 29.460 0.046 0.000 1.114 101 W HN -0.161 nan 8.180 nan 0.000 0.596 102 I N 3.903 124.275 120.570 -0.329 0.000 2.634 102 I HA 0.004 4.642 4.170 0.781 0.000 0.284 102 I C 1.178 177.319 176.117 0.042 0.000 1.124 102 I CA 0.016 61.214 61.300 -0.170 0.000 1.417 102 I CB 1.044 38.697 38.000 -0.578 0.000 1.396 102 I HN -0.097 nan 8.210 nan 0.000 0.571 103 S N 4.285 120.033 115.700 0.080 0.000 2.600 103 S HA 0.152 5.091 4.470 0.781 0.000 0.265 103 S C 0.991 175.480 174.600 -0.184 0.000 1.325 103 S CA -0.395 57.809 58.200 0.006 0.000 1.002 103 S CB 1.575 64.759 63.200 -0.026 0.000 0.921 103 S HN 0.726 nan 8.310 nan 0.000 0.554 104 S N 1.666 117.232 115.700 -0.223 0.000 2.355 104 S HA 0.010 4.949 4.470 0.781 0.000 0.222 104 S C 2.172 176.248 174.600 -0.873 0.000 1.031 104 S CA 1.241 59.072 58.200 -0.614 0.000 0.993 104 S CB -1.249 61.740 63.200 -0.350 0.000 0.859 104 S HN 0.949 nan 8.310 nan 0.000 0.453 105 G N 1.769 110.356 108.800 -0.356 0.000 2.446 105 G HA2 -0.258 4.171 3.960 0.781 0.000 0.217 105 G HA3 -0.258 4.171 3.960 0.781 0.000 0.217 105 G C 1.044 175.927 174.900 -0.028 0.000 1.168 105 G CA 1.233 46.264 45.100 -0.115 0.000 0.771 105 G HN 0.379 nan 8.290 nan 0.000 0.551 106 D N -0.104 120.296 120.400 0.000 0.000 2.117 106 D HA -0.086 5.023 4.640 0.781 0.000 0.197 106 D C 2.370 178.756 176.300 0.144 0.000 0.987 106 D CA 0.520 54.698 54.000 0.296 0.000 0.829 106 D CB -0.347 40.703 40.800 0.416 0.000 0.961 106 D HN 0.224 nan 8.370 nan 0.000 0.460 107 L N 0.006 121.106 121.223 -0.206 0.000 2.017 107 L HA -0.128 4.680 4.340 0.781 0.000 0.208 107 L C 1.917 178.712 176.870 -0.126 0.000 1.073 107 L CA 1.529 56.171 54.840 -0.330 0.000 0.745 107 L CB -0.655 41.003 42.059 -0.668 0.000 0.894 107 L HN -0.100 nan 8.230 nan 0.000 0.432 108 F N -0.141 119.794 119.950 -0.025 0.000 2.134 108 F HA -0.147 4.849 4.527 0.782 0.000 0.299 108 F C 2.889 178.708 175.800 0.032 0.000 1.097 108 F CA 1.128 59.130 58.000 0.003 0.000 1.264 108 F CB -1.845 37.179 39.000 0.040 0.000 1.001 108 F HN 0.319 nan 8.300 nan 0.000 0.479 109 S N 0.249 116.111 115.700 0.271 0.000 2.387 109 S HA -0.135 4.804 4.470 0.781 0.000 0.226 109 S C 2.000 176.695 174.600 0.158 0.000 1.026 109 S CA 0.862 59.221 58.200 0.265 0.000 0.972 109 S CB -1.040 62.389 63.200 0.382 0.000 0.814 109 S HN 0.260 nan 8.310 nan 0.000 0.477 110 L N 2.876 124.074 121.223 -0.043 0.000 2.083 110 L HA 0.191 5.000 4.340 0.781 0.000 0.209 110 L C 2.397 179.110 176.870 -0.262 0.000 1.083 110 L CA 1.776 56.308 54.840 -0.514 0.000 0.752 110 L CB -1.433 40.130 42.059 -0.827 0.000 0.899 110 L HN 0.395 nan 8.230 nan 0.000 0.433 111 G N -1.068 107.659 108.800 -0.122 0.000 2.418 111 G HA2 -0.222 4.206 3.960 0.781 0.000 0.217 111 G HA3 -0.222 4.206 3.960 0.781 0.000 0.217 111 G C 1.519 176.403 174.900 -0.027 0.000 1.158 111 G CA 0.605 45.653 45.100 -0.087 0.000 0.771 111 G HN 0.579 nan 8.290 nan 0.000 0.545 112 G N 0.394 109.255 108.800 0.102 0.000 2.421 112 G HA2 -0.140 4.288 3.960 0.781 0.000 0.216 112 G HA3 -0.140 4.288 3.960 0.781 0.000 0.216 112 G C 1.794 176.877 174.900 0.306 0.000 1.171 112 G CA 1.201 46.465 45.100 0.273 0.000 0.775 112 G HN 0.311 nan 8.290 nan 0.000 0.543 113 V N 1.088 121.158 119.914 0.260 0.000 2.287 113 V HA -0.210 4.378 4.120 0.781 0.000 0.248 113 V C 3.191 179.366 176.094 0.135 0.000 1.053 113 V CA 2.449 64.904 62.300 0.258 0.000 1.027 113 V CB -1.016 30.939 31.823 0.220 0.000 0.646 113 V HN 0.406 nan 8.190 nan 0.000 0.447 114 T N 0.366 114.891 114.554 -0.047 0.000 2.684 114 T HA -0.193 4.626 4.350 0.781 0.000 0.267 114 T C 2.063 176.643 174.700 -0.199 0.000 1.036 114 T CA 1.704 63.609 62.100 -0.325 0.000 1.148 114 T CB -0.503 67.953 68.868 -0.686 0.000 0.863 114 T HN 0.582 nan 8.240 nan 0.000 0.436 115 A N 1.091 123.835 122.820 -0.128 0.000 1.865 115 A HA -0.080 4.708 4.320 0.781 0.000 0.217 115 A C 2.621 180.169 177.584 -0.059 0.000 1.191 115 A CA 1.634 53.618 52.037 -0.088 0.000 0.623 115 A CB -1.174 17.787 19.000 -0.065 0.000 0.826 115 A HN 0.340 nan 8.150 nan 0.000 0.444 116 V N 0.127 119.996 119.914 -0.074 0.000 2.255 116 V HA -0.361 4.227 4.120 0.781 0.000 0.247 116 V C 2.710 178.674 176.094 -0.217 0.000 1.051 116 V CA 2.421 64.574 62.300 -0.245 0.000 1.018 116 V CB -1.003 30.569 31.823 -0.419 0.000 0.641 116 V HN 0.652 nan 8.190 nan 0.000 0.445 117 Q N -0.757 119.000 119.800 -0.071 0.000 2.079 117 Q HA -0.194 4.615 4.340 0.781 0.000 0.200 117 Q C 2.344 178.380 176.000 0.060 0.000 0.974 117 Q CA 1.337 57.152 55.803 0.020 0.000 0.840 117 Q CB -0.218 28.646 28.738 0.210 0.000 0.898 117 Q HN 0.606 nan 8.270 nan 0.000 0.430 118 E N 0.523 120.754 120.200 0.053 0.000 2.150 118 E HA -0.099 4.719 4.350 0.781 0.000 0.193 118 E C 1.531 178.161 176.600 0.049 0.000 0.985 118 E CA 0.902 57.332 56.400 0.050 0.000 0.814 118 E CB -0.068 29.624 29.700 -0.014 0.000 0.752 118 E HN 0.449 nan 8.360 nan 0.000 0.466 119 M N 0.219 119.839 119.600 0.034 0.000 2.696 119 M HA -0.007 4.941 4.480 0.781 0.000 0.220 119 M C -0.206 176.162 176.300 0.114 0.000 1.133 119 M CA 0.434 55.779 55.300 0.074 0.000 1.016 119 M CB -0.112 32.542 32.600 0.090 0.000 1.740 119 M HN -0.012 nan 8.290 nan 0.000 0.502 120 Q N -1.549 118.306 119.800 0.093 0.000 2.493 120 Q HA -0.132 4.677 4.340 0.781 0.000 0.260 120 Q C 0.515 176.619 176.000 0.172 0.000 0.905 120 Q CA 0.264 56.153 55.803 0.143 0.000 1.140 120 Q CB -2.303 26.541 28.738 0.177 0.000 1.435 120 Q HN 0.746 nan 8.270 nan 0.000 0.581 121 G N 1.206 109.956 108.800 -0.082 0.000 2.553 121 G HA2 0.467 4.896 3.960 0.781 0.000 0.278 121 G HA3 0.467 4.896 3.960 0.781 0.000 0.278 121 G C -2.119 172.405 174.900 -0.627 0.000 1.349 121 G CA -0.676 44.027 45.100 -0.661 0.000 1.037 121 G HN 0.049 nan 8.290 nan 0.000 0.508 122 P HA 0.185 nan 4.420 nan 0.000 0.274 122 P C -0.549 176.615 177.300 -0.228 0.000 1.237 122 P CA -0.462 62.356 63.100 -0.470 0.000 0.793 122 P CB 0.748 32.122 31.700 -0.543 0.000 0.977 123 K N 1.571 121.937 120.400 -0.057 0.000 2.401 123 K HA 0.223 5.012 4.320 0.781 0.000 0.278 123 K C 0.167 176.766 176.600 -0.000 0.000 1.018 123 K CA -0.002 56.283 56.287 -0.004 0.000 0.981 123 K CB 0.076 32.587 32.500 0.019 0.000 0.933 123 K HN 0.405 nan 8.250 nan 0.000 0.477 124 I N 5.165 125.775 120.570 0.067 0.000 2.390 124 I HA 0.240 4.879 4.170 0.781 0.000 0.283 124 I C -2.294 173.905 176.117 0.137 0.000 1.016 124 I CA -2.982 58.386 61.300 0.114 0.000 1.151 124 I CB 0.964 39.104 38.000 0.233 0.000 1.293 124 I HN 0.131 nan 8.210 nan 0.000 0.458 125 P HA 0.034 nan 4.420 nan 0.000 0.268 125 P C -1.025 176.337 177.300 0.103 0.000 1.205 125 P CA 0.239 63.350 63.100 0.019 0.000 0.771 125 P CB 0.546 32.200 31.700 -0.076 0.000 0.858 126 W N 4.116 125.349 121.300 -0.112 0.000 2.998 126 W HA 0.467 5.593 4.660 0.777 0.000 0.335 126 W C -1.082 175.330 176.519 -0.178 0.000 1.110 126 W CA -0.609 56.709 57.345 -0.046 0.000 1.230 126 W CB 1.675 31.261 29.460 0.211 0.000 1.405 126 W HN 0.209 nan 8.180 nan 0.000 0.493 127 R N 4.341 124.214 120.500 -1.045 0.000 2.637 127 R HA 0.600 5.408 4.340 0.781 0.000 0.291 127 R C -0.072 175.288 176.300 -1.566 0.000 0.963 127 R CA -0.742 54.684 56.100 -1.123 0.000 0.901 127 R CB 1.314 31.022 30.300 -0.987 0.000 1.160 127 R HN 0.674 nan 8.270 nan 0.000 0.457 128 C N -0.653 117.962 119.300 -1.142 0.000 2.365 128 C HA 0.890 5.819 4.460 0.781 0.000 0.374 128 C C 1.358 176.203 174.990 -0.241 0.000 1.318 128 C CA 0.531 59.056 59.018 -0.821 0.000 2.239 128 C CB 0.497 27.886 27.740 -0.584 0.000 2.144 128 C HN 1.048 nan 8.230 nan 0.000 0.581 129 G N 0.398 109.162 108.800 -0.059 0.000 2.192 129 G HA2 -0.116 4.313 3.960 0.781 0.000 0.193 129 G HA3 -0.116 4.313 3.960 0.781 0.000 0.193 129 G C 0.018 174.869 174.900 -0.082 0.000 0.999 129 G CA -0.199 44.907 45.100 0.011 0.000 0.659 129 G HN 0.981 nan 8.290 nan 0.000 0.503 130 R N -0.192 120.208 120.500 -0.166 0.000 2.679 130 R HA 0.469 5.277 4.340 0.781 0.000 0.268 130 R C -0.189 175.779 176.300 -0.552 0.000 1.044 130 R CA 0.216 56.032 56.100 -0.472 0.000 1.105 130 R CB 1.116 31.239 30.300 -0.295 0.000 0.989 130 R HN 0.103 nan 8.270 nan 0.000 0.447 131 V N 2.673 121.946 119.914 -1.068 0.000 2.531 131 V HA 0.086 4.675 4.120 0.781 0.000 0.301 131 V C -0.663 175.189 176.094 -0.404 0.000 1.034 131 V CA -1.010 60.972 62.300 -0.530 0.000 0.865 131 V CB 1.931 33.582 31.823 -0.288 0.000 0.995 131 V HN 0.678 nan 8.190 nan 0.000 0.424 132 D N 3.268 123.574 120.400 -0.155 0.000 2.493 132 D HA 0.331 5.439 4.640 0.781 0.000 0.240 132 D C 0.554 176.879 176.300 0.042 0.000 1.142 132 D CA 0.607 54.585 54.000 -0.036 0.000 0.872 132 D CB 1.000 41.812 40.800 0.020 0.000 1.173 132 D HN 0.794 nan 8.370 nan 0.000 0.467 133 T N -0.572 114.056 114.554 0.124 0.000 2.932 133 T HA 0.695 5.514 4.350 0.781 0.000 0.289 133 T C -2.648 172.196 174.700 0.241 0.000 1.039 133 T CA -2.184 60.016 62.100 0.166 0.000 1.024 133 T CB 1.785 70.750 68.868 0.163 0.000 1.090 133 T HN -0.063 nan 8.240 nan 0.000 0.496 134 P HA 0.216 nan 4.420 nan 0.000 0.271 134 P C 0.811 177.953 177.300 -0.263 0.000 1.244 134 P CA -0.381 62.740 63.100 0.035 0.000 0.793 134 P CB 0.449 32.147 31.700 -0.004 0.000 0.984 135 E N 0.847 120.587 120.200 -0.766 0.000 2.160 135 E HA -0.264 4.554 4.350 0.781 0.000 0.195 135 E C 1.030 177.304 176.600 -0.543 0.000 0.991 135 E CA 1.528 57.114 56.400 -1.357 0.000 0.810 135 E CB -0.202 28.804 29.700 -1.157 0.000 0.742 135 E HN 0.481 nan 8.360 nan 0.000 0.466 136 D N -0.660 119.572 120.400 -0.280 0.000 2.371 136 D HA -0.123 4.985 4.640 0.781 0.000 0.221 136 D C 1.605 177.867 176.300 -0.063 0.000 0.986 136 D CA 1.339 55.257 54.000 -0.136 0.000 0.899 136 D CB -0.536 40.214 40.800 -0.082 0.000 0.902 136 D HN 0.233 nan 8.370 nan 0.000 0.530 137 T N -3.655 110.873 114.554 -0.042 0.000 3.107 137 T HA 0.052 4.870 4.350 0.781 0.000 0.249 137 T C 0.720 175.472 174.700 0.086 0.000 1.096 137 T CA -0.304 61.828 62.100 0.054 0.000 1.012 137 T CB -0.777 68.163 68.868 0.120 0.000 0.977 137 T HN -0.078 nan 8.240 nan 0.000 0.527 138 T N 5.832 120.412 114.554 0.044 0.000 2.829 138 T HA 0.258 5.076 4.350 0.781 0.000 0.293 138 T C -2.304 172.449 174.700 0.089 0.000 0.970 138 T CA -0.840 61.326 62.100 0.110 0.000 1.168 138 T CB 0.715 69.640 68.868 0.095 0.000 0.911 138 T HN 0.337 nan 8.240 nan 0.000 0.535 139 P HA 0.199 nan 4.420 nan 0.000 0.272 139 P C -0.338 177.002 177.300 0.066 0.000 1.223 139 P CA -0.526 62.625 63.100 0.085 0.000 0.784 139 P CB 0.675 32.434 31.700 0.099 0.000 0.923 140 D N 1.004 121.431 120.400 0.046 0.000 2.400 140 D HA 0.065 5.173 4.640 0.781 0.000 0.238 140 D C 0.577 176.903 176.300 0.042 0.000 1.157 140 D CA 0.294 54.316 54.000 0.038 0.000 0.889 140 D CB 0.016 40.832 40.800 0.026 0.000 1.199 140 D HN 0.329 nan 8.370 nan 0.000 0.436 141 N N -0.189 118.535 118.700 0.040 0.000 2.374 141 N HA 0.235 5.444 4.740 0.781 0.000 0.241 141 N C 1.037 176.570 175.510 0.039 0.000 1.262 141 N CA 0.509 53.583 53.050 0.039 0.000 0.880 141 N CB 0.459 38.968 38.487 0.036 0.000 1.105 141 N HN 0.581 nan 8.380 nan 0.000 0.438 142 G N 0.344 109.169 108.800 0.042 0.000 2.163 142 G HA2 -0.240 4.188 3.960 0.781 0.000 0.213 142 G HA3 -0.240 4.188 3.960 0.781 0.000 0.213 142 G C 0.707 175.657 174.900 0.084 0.000 0.991 142 G CA -0.276 44.859 45.100 0.059 0.000 0.653 142 G HN 0.594 nan 8.290 nan 0.000 0.518 143 R N -0.650 119.890 120.500 0.067 0.000 2.290 143 R HA 0.403 5.211 4.340 0.781 0.000 0.197 143 R C 1.046 177.455 176.300 0.182 0.000 0.913 143 R CA 0.033 56.190 56.100 0.096 0.000 1.040 143 R CB 0.244 30.568 30.300 0.040 0.000 0.992 143 R HN 0.398 nan 8.270 nan 0.000 0.500 144 L N 2.394 123.649 121.223 0.054 0.000 2.379 144 L HA 0.352 5.161 4.340 0.781 0.000 0.269 144 L C -1.985 174.831 176.870 -0.090 0.000 1.084 144 L CA -2.234 52.560 54.840 -0.077 0.000 0.802 144 L CB 0.632 42.442 42.059 -0.415 0.000 1.175 144 L HN -0.133 nan 8.230 nan 0.000 0.448 145 P HA 0.163 nan 4.420 nan 0.000 0.282 145 P C -1.383 175.879 177.300 -0.063 0.000 1.249 145 P CA -0.582 62.191 63.100 -0.545 0.000 0.806 145 P CB 0.916 31.919 31.700 -1.162 0.000 0.984 146 D N 0.927 121.361 120.400 0.058 0.000 2.341 146 D HA 0.237 5.345 4.640 0.781 0.000 0.245 146 D C 1.031 177.326 176.300 -0.008 0.000 1.106 146 D CA -0.194 53.797 54.000 -0.015 0.000 0.905 146 D CB 0.953 41.644 40.800 -0.182 0.000 1.202 146 D HN 0.355 nan 8.370 nan 0.000 0.426 147 A N 1.389 124.230 122.820 0.036 0.000 2.267 147 A HA -0.045 4.743 4.320 0.781 0.000 0.213 147 A C 1.023 178.610 177.584 0.005 0.000 1.192 147 A CA 0.101 52.135 52.037 -0.005 0.000 0.851 147 A CB 0.075 18.974 19.000 -0.169 0.000 0.881 147 A HN 0.509 nan 8.150 nan 0.000 0.494 148 D N -0.497 119.925 120.400 0.038 0.000 2.325 148 D HA 0.073 5.182 4.640 0.781 0.000 0.225 148 D C 0.321 176.624 176.300 0.005 0.000 1.096 148 D CA 0.158 54.205 54.000 0.078 0.000 0.844 148 D CB 0.201 41.063 40.800 0.103 0.000 0.925 148 D HN 0.092 nan 8.370 nan 0.000 0.513 149 K N 0.602 120.966 120.400 -0.059 0.000 2.354 149 K HA 0.330 5.119 4.320 0.781 0.000 0.238 149 K C 0.145 176.812 176.600 0.112 0.000 1.068 149 K CA -0.544 55.693 56.287 -0.083 0.000 0.925 149 K CB 0.965 33.161 32.500 -0.508 0.000 1.286 149 K HN 0.117 nan 8.250 nan 0.000 0.500 150 D N -1.582 118.929 120.400 0.185 0.000 2.569 150 D HA 0.347 5.456 4.640 0.781 0.000 0.266 150 D C 0.739 177.220 176.300 0.302 0.000 1.164 150 D CA -0.612 53.525 54.000 0.229 0.000 1.071 150 D CB 0.245 41.159 40.800 0.191 0.000 1.183 150 D HN 0.327 nan 8.370 nan 0.000 0.613 151 A N -0.340 122.646 122.820 0.276 0.000 1.933 151 A HA 0.050 4.839 4.320 0.781 0.000 0.218 151 A C 2.057 179.834 177.584 0.322 0.000 1.175 151 A CA 2.137 54.390 52.037 0.360 0.000 0.628 151 A CB -1.584 17.599 19.000 0.303 0.000 0.814 151 A HN 0.664 nan 8.150 nan 0.000 0.444 152 G N -1.704 107.234 108.800 0.229 0.000 2.422 152 G HA2 -0.268 4.160 3.960 0.781 0.000 0.218 152 G HA3 -0.268 4.160 3.960 0.781 0.000 0.218 152 G C 1.531 176.578 174.900 0.244 0.000 1.146 152 G CA 1.224 46.437 45.100 0.188 0.000 0.769 152 G HN 0.631 nan 8.290 nan 0.000 0.547 153 Y N 1.179 121.589 120.300 0.183 0.000 2.145 153 Y HA -0.162 4.850 4.550 0.769 0.000 0.286 153 Y C 2.817 178.886 175.900 0.283 0.000 1.145 153 Y CA 1.872 60.092 58.100 0.200 0.000 1.148 153 Y CB -0.287 38.271 38.460 0.163 0.000 0.981 153 Y HN 0.036 nan 8.280 nan 0.000 0.507 154 V N 1.174 121.301 119.914 0.355 0.000 2.287 154 V HA -0.338 4.250 4.120 0.781 0.000 0.248 154 V C 2.540 178.912 176.094 0.464 0.000 1.053 154 V CA 2.386 64.922 62.300 0.394 0.000 1.027 154 V CB -0.823 31.266 31.823 0.442 0.000 0.646 154 V HN 0.397 nan 8.190 nan 0.000 0.447 155 R N -0.218 120.531 120.500 0.415 0.000 2.073 155 R HA -0.173 4.635 4.340 0.781 0.000 0.234 155 R C 2.382 178.826 176.300 0.240 0.000 1.134 155 R CA 2.220 58.532 56.100 0.353 0.000 0.952 155 R CB -0.531 29.887 30.300 0.198 0.000 0.850 155 R HN 0.533 nan 8.270 nan 0.000 0.433 156 T N 0.680 115.321 114.554 0.145 0.000 2.777 156 T HA -0.152 4.667 4.350 0.781 0.000 0.266 156 T C 1.315 176.023 174.700 0.012 0.000 1.040 156 T CA 1.427 63.567 62.100 0.066 0.000 1.141 156 T CB -0.380 68.513 68.868 0.041 0.000 0.868 156 T HN 0.300 nan 8.240 nan 0.000 0.444 157 F N 1.203 121.032 119.950 -0.201 0.000 2.095 157 F HA -0.109 4.356 4.527 -0.104 0.000 0.298 157 F C 1.641 177.339 175.800 -0.170 0.000 1.104 157 F CA 1.313 59.124 58.000 -0.316 0.000 1.232 157 F CB -0.483 38.160 39.000 -0.596 0.000 0.987 157 F HN 0.096 nan 8.300 nan 0.000 0.475 158 F N 0.841 120.856 119.950 0.108 0.000 2.502 158 F HA -0.085 4.995 4.527 0.921 0.000 0.298 158 F C 2.360 178.158 175.800 -0.005 0.000 1.111 158 F CA 1.034 59.088 58.000 0.090 0.000 1.445 158 F CB -0.752 38.389 39.000 0.234 0.000 1.081 158 F HN 0.082 nan 8.300 nan 0.000 0.558 159 Q N -0.306 119.565 119.800 0.118 0.000 2.181 159 Q HA -0.223 4.586 4.340 0.781 0.000 0.205 159 Q C 2.304 178.273 176.000 -0.052 0.000 0.980 159 Q CA 1.158 56.993 55.803 0.054 0.000 0.862 159 Q CB -0.257 28.507 28.738 0.044 0.000 0.905 159 Q HN 0.340 nan 8.270 nan 0.000 0.429 160 R N 0.529 120.926 120.500 -0.172 0.000 2.152 160 R HA -0.079 4.730 4.340 0.781 0.000 0.232 160 R C 1.315 177.455 176.300 -0.267 0.000 1.117 160 R CA 0.825 56.762 56.100 -0.271 0.000 0.981 160 R CB 0.076 30.159 30.300 -0.362 0.000 0.870 160 R HN 0.268 nan 8.270 nan 0.000 0.451 161 L N 0.420 121.611 121.223 -0.053 0.000 2.653 161 L HA 0.092 4.901 4.340 0.781 0.000 0.231 161 L C 0.431 177.557 176.870 0.427 0.000 1.153 161 L CA -0.011 55.012 54.840 0.306 0.000 0.933 161 L CB -0.299 41.983 42.059 0.372 0.000 1.175 161 L HN 0.373 nan 8.230 nan 0.000 0.473 162 N N 1.168 120.007 118.700 0.231 0.000 2.735 162 N HA -0.173 5.035 4.740 0.781 0.000 0.248 162 N C -0.307 175.322 175.510 0.198 0.000 1.083 162 N CA 0.146 53.320 53.050 0.205 0.000 0.703 162 N CB -0.141 38.515 38.487 0.282 0.000 1.005 162 N HN 0.188 nan 8.380 nan 0.000 0.550 163 M N 1.388 121.124 119.600 0.227 0.000 2.404 163 M HA 0.278 5.226 4.480 0.781 0.000 0.338 163 M C 0.523 176.915 176.300 0.153 0.000 1.150 163 M CA -0.546 54.865 55.300 0.185 0.000 1.016 163 M CB 1.413 34.142 32.600 0.214 0.000 1.672 163 M HN 0.241 nan 8.290 nan 0.000 0.448 164 N N 0.831 119.594 118.700 0.105 0.000 2.538 164 N HA 0.258 5.467 4.740 0.781 0.000 0.292 164 N C 0.082 175.664 175.510 0.120 0.000 1.262 164 N CA -0.403 52.709 53.050 0.104 0.000 0.976 164 N CB 0.368 38.901 38.487 0.078 0.000 1.161 164 N HN 0.357 nan 8.380 nan 0.000 0.598 165 D N -0.392 120.094 120.400 0.143 0.000 2.104 165 D HA -0.091 5.017 4.640 0.781 0.000 0.194 165 D C 1.738 178.155 176.300 0.196 0.000 0.994 165 D CA 1.419 55.569 54.000 0.250 0.000 0.830 165 D CB -0.054 40.849 40.800 0.171 0.000 0.959 165 D HN 0.486 nan 8.370 nan 0.000 0.452 166 R N 0.384 120.962 120.500 0.130 0.000 2.075 166 R HA -0.065 4.743 4.340 0.781 0.000 0.232 166 R C 2.250 178.646 176.300 0.160 0.000 1.126 166 R CA 1.013 57.198 56.100 0.142 0.000 0.963 166 R CB -0.105 30.265 30.300 0.116 0.000 0.858 166 R HN 0.313 nan 8.270 nan 0.000 0.435 167 E N -0.000 120.252 120.200 0.087 0.000 2.077 167 E HA -0.169 4.649 4.350 0.781 0.000 0.193 167 E C 2.038 178.581 176.600 -0.095 0.000 0.989 167 E CA 1.392 57.805 56.400 0.021 0.000 0.800 167 E CB -0.008 29.699 29.700 0.012 0.000 0.746 167 E HN 0.081 nan 8.360 nan 0.000 0.452 168 V N 0.839 120.642 119.914 -0.185 0.000 2.255 168 V HA -0.256 4.332 4.120 0.781 0.000 0.247 168 V C 2.333 178.239 176.094 -0.314 0.000 1.051 168 V CA 1.511 63.513 62.300 -0.497 0.000 1.018 168 V CB -0.413 31.133 31.823 -0.462 0.000 0.641 168 V HN 0.146 nan 8.190 nan 0.000 0.445 169 V N 0.197 120.054 119.914 -0.095 0.000 2.343 169 V HA -0.255 4.333 4.120 0.781 0.000 0.247 169 V C 2.690 178.987 176.094 0.338 0.000 1.051 169 V CA 1.983 64.334 62.300 0.085 0.000 1.036 169 V CB -1.193 30.725 31.823 0.158 0.000 0.654 169 V HN 0.563 nan 8.190 nan 0.000 0.451 170 A N -0.150 122.899 122.820 0.382 0.000 1.865 170 A HA -0.186 4.603 4.320 0.781 0.000 0.217 170 A C 2.231 180.073 177.584 0.430 0.000 1.191 170 A CA 1.962 54.233 52.037 0.390 0.000 0.623 170 A CB -0.616 18.517 19.000 0.223 0.000 0.826 170 A HN 0.489 nan 8.150 nan 0.000 0.444 171 L N -1.940 119.347 121.223 0.107 0.000 2.083 171 L HA -0.185 4.623 4.340 0.781 0.000 0.209 171 L C 2.716 179.532 176.870 -0.089 0.000 1.083 171 L CA 1.632 56.477 54.840 0.008 0.000 0.752 171 L CB -0.353 41.557 42.059 -0.248 0.000 0.899 171 L HN 0.406 nan 8.230 nan 0.000 0.433 172 M N -0.018 119.416 119.600 -0.276 0.000 2.446 172 M HA -0.069 4.880 4.480 0.781 0.000 0.263 172 M C 1.923 177.634 176.300 -0.981 0.000 1.066 172 M CA 1.192 56.111 55.300 -0.635 0.000 1.087 172 M CB -0.567 31.739 32.600 -0.489 0.000 1.406 172 M HN 0.175 nan 8.290 nan 0.000 0.459 173 G N -0.838 107.658 108.800 -0.507 0.000 2.501 173 G HA2 -0.138 4.291 3.960 0.781 0.000 0.220 173 G HA3 -0.138 4.291 3.960 0.781 0.000 0.220 173 G C 1.508 175.991 174.900 -0.695 0.000 1.114 173 G CA 0.774 45.422 45.100 -0.754 0.000 0.757 173 G HN 0.612 nan 8.290 nan 0.000 0.559 174 A N 0.083 122.622 122.820 -0.469 0.000 2.125 174 A HA -0.059 4.729 4.320 0.781 0.000 0.219 174 A C 1.815 179.188 177.584 -0.350 0.000 1.156 174 A CA 1.167 52.968 52.037 -0.394 0.000 0.671 174 A CB -0.696 18.236 19.000 -0.114 0.000 0.794 174 A HN 0.629 nan 8.150 nan 0.000 0.459 175 H N -0.976 117.672 119.070 -0.704 0.000 2.567 175 H HA 0.120 5.142 4.556 0.777 0.000 0.276 175 H C 2.170 177.271 175.328 -0.379 0.000 1.016 175 H CA 0.059 55.756 56.048 -0.586 0.000 1.186 175 H CB 0.140 29.451 29.762 -0.753 0.000 1.351 175 H HN 0.605 nan 8.280 nan 0.000 0.605 176 A N 0.896 123.522 122.820 -0.323 0.000 2.070 176 A HA -0.051 4.737 4.320 0.781 0.000 0.220 176 A C 0.989 178.465 177.584 -0.181 0.000 1.159 176 A CA 0.599 52.503 52.037 -0.222 0.000 0.656 176 A CB -0.205 18.590 19.000 -0.340 0.000 0.800 176 A HN 0.213 nan 8.150 nan 0.000 0.453 177 L N -1.106 120.013 121.223 -0.174 0.000 2.325 177 L HA 0.572 5.381 4.340 0.781 0.000 0.279 177 L C 1.274 178.113 176.870 -0.052 0.000 1.054 177 L CA 0.080 54.863 54.840 -0.095 0.000 0.804 177 L CB 0.916 42.936 42.059 -0.065 0.000 1.200 177 L HN 0.554 nan 8.230 nan 0.000 0.436 178 G N 2.762 111.546 108.800 -0.027 0.000 2.552 178 G HA2 -0.243 4.185 3.960 0.781 0.000 0.265 178 G HA3 -0.243 4.185 3.960 0.781 0.000 0.265 178 G C -0.650 174.209 174.900 -0.068 0.000 1.234 178 G CA 0.380 45.471 45.100 -0.015 0.000 0.944 178 G HN 0.949 nan 8.290 nan 0.000 0.568 179 K N -1.894 118.435 120.400 -0.120 0.000 2.615 179 K HA 0.677 5.465 4.320 0.781 0.000 0.291 179 K C -0.309 176.082 176.600 -0.348 0.000 1.017 179 K CA -0.301 55.846 56.287 -0.232 0.000 0.882 179 K CB 1.031 33.366 32.500 -0.275 0.000 1.522 179 K HN 1.287 nan 8.250 nan 0.000 0.412 180 T N -0.891 113.495 114.554 -0.280 0.000 2.904 180 T HA 0.376 5.195 4.350 0.781 0.000 0.290 180 T C -0.621 173.862 174.700 -0.361 0.000 1.018 180 T CA -0.377 61.616 62.100 -0.179 0.000 1.075 180 T CB 0.308 69.179 68.868 0.005 0.000 0.986 180 T HN 0.604 nan 8.240 nan 0.000 0.523 181 H N 1.301 120.397 119.070 0.043 0.000 2.658 181 H HA 0.407 5.430 4.556 0.778 0.000 0.337 181 H C 0.607 175.953 175.328 0.031 0.000 1.009 181 H CA -0.881 55.179 56.048 0.021 0.000 1.231 181 H CB 1.523 31.286 29.762 0.002 0.000 1.508 181 H HN 0.468 nan 8.280 nan 0.000 0.517 182 L N 2.112 123.395 121.223 0.099 0.000 2.043 182 L HA -0.247 4.561 4.340 0.781 0.000 0.212 182 L C 1.986 178.882 176.870 0.043 0.000 1.075 182 L CA 1.746 56.614 54.840 0.047 0.000 0.752 182 L CB -0.205 41.861 42.059 0.013 0.000 0.891 182 L HN 0.351 nan 8.230 nan 0.000 0.432 183 K N -0.896 119.539 120.400 0.058 0.000 2.211 183 K HA -0.018 4.771 4.320 0.781 0.000 0.203 183 K C 1.857 178.483 176.600 0.043 0.000 1.050 183 K CA 1.095 57.404 56.287 0.036 0.000 0.945 183 K CB -0.824 31.693 32.500 0.029 0.000 0.732 183 K HN 0.543 nan 8.250 nan 0.000 0.451 184 N N 0.226 118.972 118.700 0.076 0.000 2.220 184 N HA -0.032 5.176 4.740 0.781 0.000 0.182 184 N C 1.748 177.311 175.510 0.089 0.000 1.023 184 N CA 1.911 55.005 53.050 0.074 0.000 0.856 184 N CB -0.024 38.521 38.487 0.098 0.000 0.997 184 N HN 0.493 nan 8.380 nan 0.000 0.429 185 S N -2.447 113.326 115.700 0.122 0.000 2.604 185 S HA 0.370 5.309 4.470 0.781 0.000 0.235 185 S C 1.219 175.863 174.600 0.074 0.000 1.043 185 S CA 0.412 58.712 58.200 0.166 0.000 0.997 185 S CB 0.980 64.355 63.200 0.290 0.000 0.956 185 S HN 0.362 nan 8.310 nan 0.000 0.535 186 G N 0.484 109.262 108.800 -0.037 0.000 2.136 186 G HA2 -0.236 4.193 3.960 0.781 0.000 0.242 186 G HA3 -0.236 4.193 3.960 0.781 0.000 0.242 186 G C -0.323 174.261 174.900 -0.526 0.000 0.989 186 G CA 0.376 45.325 45.100 -0.252 0.000 0.682 186 G HN 0.564 nan 8.290 nan 0.000 0.522 187 Y N -0.454 119.854 120.300 0.013 0.000 2.499 187 Y HA 0.669 5.686 4.550 0.778 0.000 0.347 187 Y C 0.320 176.213 175.900 -0.010 0.000 0.987 187 Y CA -1.144 56.956 58.100 0.001 0.000 1.044 187 Y CB 1.644 40.105 38.460 0.002 0.000 1.245 187 Y HN 0.202 nan 8.280 nan 0.000 0.461 188 E N 0.688 120.966 120.200 0.130 0.000 2.283 188 E HA 0.527 5.345 4.350 0.781 0.000 0.267 188 E C 0.366 176.972 176.600 0.009 0.000 1.045 188 E CA -0.450 55.979 56.400 0.049 0.000 0.884 188 E CB 0.950 30.666 29.700 0.027 0.000 1.106 188 E HN 0.834 nan 8.360 nan 0.000 0.408 189 G N 3.006 111.800 108.800 -0.011 0.000 2.707 189 G HA2 0.056 4.485 3.960 0.781 0.000 0.231 189 G HA3 0.056 4.485 3.960 0.781 0.000 0.231 189 G C -2.146 172.745 174.900 -0.015 0.000 1.246 189 G CA -0.807 44.272 45.100 -0.034 0.000 0.852 189 G HN 0.503 nan 8.290 nan 0.000 0.584 190 P HA 0.147 nan 4.420 nan 0.000 0.274 190 P C 1.038 178.329 177.300 -0.015 0.000 1.231 190 P CA 0.182 63.282 63.100 0.000 0.000 0.790 190 P CB 1.137 32.849 31.700 0.019 0.000 0.951 191 G N 1.630 110.428 108.800 -0.003 0.000 2.421 191 G HA2 0.011 4.440 3.960 0.781 0.000 0.217 191 G HA3 0.011 4.440 3.960 0.781 0.000 0.217 191 G C 0.898 175.799 174.900 0.002 0.000 1.143 191 G CA 0.800 45.900 45.100 -0.000 0.000 0.784 191 G HN 0.658 nan 8.290 nan 0.000 0.541 192 G N -0.110 108.694 108.800 0.007 0.000 2.945 192 G HA2 0.559 4.987 3.960 0.781 0.000 0.156 192 G HA3 0.559 4.987 3.960 0.781 0.000 0.156 192 G C 0.276 175.188 174.900 0.020 0.000 1.375 192 G CA 0.125 45.237 45.100 0.020 0.000 1.039 192 G HN 0.551 nan 8.290 nan 0.000 0.586 193 A N -1.187 121.657 122.820 0.041 0.000 2.448 193 A HA 0.625 5.413 4.320 0.781 0.000 0.239 193 A C 0.482 178.086 177.584 0.034 0.000 1.080 193 A CA 0.910 52.975 52.037 0.046 0.000 0.779 193 A CB -0.008 19.033 19.000 0.068 0.000 1.026 193 A HN 1.864 nan 8.150 nan 0.000 0.499 194 A N 0.853 123.689 122.820 0.027 0.000 2.524 194 A HA 0.649 5.438 4.320 0.781 0.000 0.286 194 A C -0.136 177.460 177.584 0.020 0.000 1.203 194 A CA -0.525 51.525 52.037 0.022 0.000 0.736 194 A CB 0.474 19.468 19.000 -0.009 0.000 1.322 194 A HN 1.024 nan 8.150 nan 0.000 0.424 195 N N 0.351 119.052 118.700 0.002 0.000 2.483 195 N HA 0.189 5.397 4.740 0.781 0.000 0.264 195 N C -0.023 175.488 175.510 0.001 0.000 1.197 195 N CA 0.629 53.677 53.050 -0.005 0.000 0.927 195 N CB 0.354 38.818 38.487 -0.039 0.000 1.065 195 N HN 0.567 nan 8.380 nan 0.000 0.461 196 N N 1.721 120.436 118.700 0.024 0.000 2.299 196 N HA 0.144 5.352 4.740 0.781 0.000 0.246 196 N C -1.517 174.028 175.510 0.058 0.000 1.254 196 N CA -0.307 52.768 53.050 0.041 0.000 0.879 196 N CB 0.314 38.835 38.487 0.057 0.000 1.214 196 N HN 0.128 nan 8.380 nan 0.000 0.510 197 V N 1.111 121.056 119.914 0.052 0.000 2.540 197 V HA 0.414 5.002 4.120 0.781 0.000 0.302 197 V C -0.860 175.292 176.094 0.097 0.000 1.035 197 V CA -1.003 61.352 62.300 0.091 0.000 0.873 197 V CB 1.721 33.595 31.823 0.085 0.000 0.992 197 V HN 0.187 nan 8.190 nan 0.000 0.428 198 F N 5.319 125.275 119.950 0.010 0.000 2.438 198 F HA 0.538 5.531 4.527 0.777 0.000 0.360 198 F C 0.723 176.628 175.800 0.174 0.000 1.118 198 F CA 0.359 58.345 58.000 -0.024 0.000 1.164 198 F CB 0.531 39.410 39.000 -0.202 0.000 1.131 198 F HN 0.718 nan 8.300 nan 0.000 0.527 199 T N 1.248 115.801 114.554 -0.002 0.000 2.778 199 T HA 0.231 5.049 4.350 0.781 0.000 0.293 199 T C 0.227 175.022 174.700 0.159 0.000 1.144 199 T CA -0.923 61.320 62.100 0.238 0.000 1.010 199 T CB 1.289 70.221 68.868 0.107 0.000 1.325 199 T HN 0.467 nan 8.240 nan 0.000 0.515 200 N N -0.281 118.559 118.700 0.233 0.000 2.413 200 N HA -0.010 5.199 4.740 0.781 0.000 0.207 200 N C 0.871 176.372 175.510 -0.015 0.000 1.206 200 N CA 0.054 53.127 53.050 0.038 0.000 0.832 200 N CB -0.164 38.420 38.487 0.163 0.000 1.037 200 N HN 0.873 nan 8.380 nan 0.000 0.467 201 E N -0.081 120.075 120.200 -0.073 0.000 2.204 201 E HA -0.212 4.607 4.350 0.781 0.000 0.195 201 E C 1.075 177.589 176.600 -0.144 0.000 0.990 201 E CA 0.544 56.889 56.400 -0.092 0.000 0.821 201 E CB -0.216 29.417 29.700 -0.112 0.000 0.750 201 E HN 0.403 nan 8.360 nan 0.000 0.477 202 F N 0.493 120.174 119.950 -0.450 0.000 2.126 202 F HA -0.275 4.722 4.527 0.784 0.000 0.299 202 F C 1.429 176.941 175.800 -0.479 0.000 1.096 202 F CA 1.744 59.418 58.000 -0.543 0.000 1.255 202 F CB -0.403 38.104 39.000 -0.822 0.000 0.997 202 F HN 0.078 nan 8.300 nan 0.000 0.479 203 Y N 0.065 120.256 120.300 -0.181 0.000 2.220 203 Y HA -0.116 4.902 4.550 0.779 0.000 0.291 203 Y C 2.375 178.171 175.900 -0.174 0.000 1.129 203 Y CA 1.328 59.290 58.100 -0.231 0.000 1.161 203 Y CB -1.120 37.265 38.460 -0.124 0.000 0.997 203 Y HN 0.024 nan 8.280 nan 0.000 0.522 204 L N -0.034 121.208 121.223 0.031 0.000 2.012 204 L HA -0.282 4.527 4.340 0.781 0.000 0.210 204 L C 2.081 178.954 176.870 0.006 0.000 1.073 204 L CA 1.474 56.322 54.840 0.014 0.000 0.748 204 L CB -0.603 41.462 42.059 0.011 0.000 0.891 204 L HN 0.250 nan 8.230 nan 0.000 0.431 205 N N 0.026 118.709 118.700 -0.027 0.000 2.120 205 N HA -0.147 5.062 4.740 0.781 0.000 0.188 205 N C 1.955 177.655 175.510 0.316 0.000 1.024 205 N CA 1.164 54.277 53.050 0.104 0.000 0.852 205 N CB -0.448 38.068 38.487 0.049 0.000 1.003 205 N HN 0.246 nan 8.380 nan 0.000 0.424 206 L N 0.542 121.771 121.223 0.010 0.000 2.013 206 L HA -0.165 4.643 4.340 0.781 0.000 0.212 206 L C 2.118 179.080 176.870 0.155 0.000 1.073 206 L CA 1.106 55.909 54.840 -0.061 0.000 0.753 206 L CB -0.368 41.400 42.059 -0.486 0.000 0.890 206 L HN 0.165 nan 8.230 nan 0.000 0.432 207 L N -0.898 120.358 121.223 0.055 0.000 2.179 207 L HA -0.098 4.711 4.340 0.781 0.000 0.208 207 L C 1.832 178.745 176.870 0.070 0.000 1.096 207 L CA 0.708 55.572 54.840 0.040 0.000 0.779 207 L CB -0.296 41.766 42.059 0.005 0.000 0.922 207 L HN 0.349 nan 8.230 nan 0.000 0.443 208 N N -1.602 117.143 118.700 0.075 0.000 2.348 208 N HA 0.046 5.255 4.740 0.781 0.000 0.183 208 N C 0.390 175.872 175.510 -0.048 0.000 1.094 208 N CA 0.240 53.301 53.050 0.018 0.000 0.885 208 N CB 0.469 38.963 38.487 0.012 0.000 1.065 208 N HN 0.155 nan 8.380 nan 0.000 0.472 209 E N 1.109 121.242 120.200 -0.110 0.000 2.349 209 E HA 0.043 4.862 4.350 0.781 0.000 0.265 209 E C -0.584 175.661 176.600 -0.591 0.000 1.064 209 E CA -0.131 55.977 56.400 -0.486 0.000 0.886 209 E CB 0.953 30.055 29.700 -0.996 0.000 1.036 209 E HN 0.008 nan 8.360 nan 0.000 0.413 210 D N 2.176 122.275 120.400 -0.502 0.000 2.441 210 D HA 0.098 5.207 4.640 0.781 0.000 0.221 210 D C -1.032 175.112 176.300 -0.260 0.000 1.156 210 D CA -0.386 53.458 54.000 -0.260 0.000 0.896 210 D CB -0.125 40.588 40.800 -0.143 0.000 1.028 210 D HN 0.181 nan 8.370 nan 0.000 0.509 211 W N 4.331 125.728 121.300 0.162 0.000 2.316 211 W HA 0.335 5.467 4.660 0.788 0.000 0.311 211 W C 0.554 177.255 176.519 0.304 0.000 1.217 211 W CA -0.858 56.634 57.345 0.246 0.000 1.199 211 W CB 0.970 30.607 29.460 0.295 0.000 1.202 211 W HN -0.073 nan 8.180 nan 0.000 0.528 212 K N 3.900 124.585 120.400 0.476 0.000 2.292 212 K HA 0.380 5.168 4.320 0.781 0.000 0.257 212 K C -1.127 175.459 176.600 -0.024 0.000 0.940 212 K CA -1.394 55.032 56.287 0.231 0.000 0.811 212 K CB 2.054 34.607 32.500 0.088 0.000 1.120 212 K HN 0.379 nan 8.250 nan 0.000 0.428 213 L N 3.073 124.009 121.223 -0.479 0.000 2.385 213 L HA 0.169 4.978 4.340 0.781 0.000 0.281 213 L C -0.221 176.373 176.870 -0.459 0.000 1.106 213 L CA 0.834 55.074 54.840 -1.000 0.000 0.856 213 L CB -0.092 41.144 42.059 -1.372 0.000 1.186 213 L HN 0.529 nan 8.230 nan 0.000 0.453 214 E N 3.972 123.967 120.200 -0.341 0.000 2.378 214 E HA 0.462 5.281 4.350 0.781 0.000 0.265 214 E C -1.030 175.474 176.600 -0.160 0.000 0.932 214 E CA -1.171 55.120 56.400 -0.182 0.000 0.795 214 E CB 1.982 31.626 29.700 -0.094 0.000 1.296 214 E HN 0.402 nan 8.360 nan 0.000 0.438 215 K N 1.527 121.861 120.400 -0.110 0.000 2.159 215 K HA 0.221 5.010 4.320 0.781 0.000 0.266 215 K C -0.340 176.221 176.600 -0.065 0.000 0.975 215 K CA -0.572 55.661 56.287 -0.090 0.000 0.865 215 K CB 0.859 33.309 32.500 -0.082 0.000 1.087 215 K HN 0.445 nan 8.250 nan 0.000 0.446 216 N N 0.509 119.171 118.700 -0.065 0.000 2.476 216 N HA 0.080 5.288 4.740 0.781 0.000 0.287 216 N C 0.096 175.570 175.510 -0.060 0.000 1.262 216 N CA -0.348 52.672 53.050 -0.051 0.000 0.980 216 N CB 0.382 38.844 38.487 -0.043 0.000 1.163 216 N HN 0.321 nan 8.380 nan 0.000 0.592 217 D N -1.149 119.221 120.400 -0.050 0.000 2.350 217 D HA -0.013 5.095 4.640 0.781 0.000 0.216 217 D C 0.869 177.133 176.300 -0.059 0.000 0.968 217 D CA 0.927 54.899 54.000 -0.047 0.000 0.894 217 D CB -0.354 40.426 40.800 -0.032 0.000 0.909 217 D HN 0.679 nan 8.370 nan 0.000 0.520 218 A N 0.295 123.063 122.820 -0.086 0.000 2.307 218 A HA 0.082 4.871 4.320 0.781 0.000 0.218 218 A C 0.926 178.444 177.584 -0.109 0.000 1.228 218 A CA 0.102 52.077 52.037 -0.103 0.000 0.857 218 A CB -0.290 18.625 19.000 -0.143 0.000 0.897 218 A HN 0.131 nan 8.150 nan 0.000 0.495 219 N N -0.424 118.218 118.700 -0.096 0.000 2.782 219 N HA -0.136 5.072 4.740 0.781 0.000 0.251 219 N C -1.071 174.375 175.510 -0.106 0.000 1.101 219 N CA 0.968 53.966 53.050 -0.087 0.000 0.764 219 N CB -1.659 36.787 38.487 -0.068 0.000 1.122 219 N HN 0.558 nan 8.380 nan 0.000 0.561 220 N N 0.945 119.554 118.700 -0.151 0.000 2.456 220 N HA 0.224 5.433 4.740 0.781 0.000 0.296 220 N C -0.492 174.961 175.510 -0.096 0.000 1.102 220 N CA -0.289 52.663 53.050 -0.164 0.000 0.924 220 N CB 0.883 39.139 38.487 -0.384 0.000 1.186 220 N HN 0.243 nan 8.380 nan 0.000 0.492 221 E N 0.979 121.153 120.200 -0.045 0.000 2.331 221 E HA 0.146 4.964 4.350 0.781 0.000 0.272 221 E C -0.153 176.460 176.600 0.021 0.000 1.036 221 E CA -0.237 56.117 56.400 -0.077 0.000 0.864 221 E CB 0.905 30.518 29.700 -0.144 0.000 1.035 221 E HN 0.503 nan 8.360 nan 0.000 0.408 222 Q N 1.421 121.176 119.800 -0.076 0.000 2.511 222 Q HA 0.389 5.197 4.340 0.781 0.000 0.289 222 Q C -1.531 174.365 176.000 -0.174 0.000 1.021 222 Q CA -1.037 54.767 55.803 0.001 0.000 0.785 222 Q CB 0.959 29.819 28.738 0.203 0.000 1.472 222 Q HN 0.411 nan 8.270 nan 0.000 0.411 223 W N 1.451 122.722 121.300 -0.049 0.000 2.361 223 W HA 0.441 5.567 4.660 0.776 0.000 0.309 223 W C -0.727 175.928 176.519 0.226 0.000 1.122 223 W CA 0.191 57.512 57.345 -0.041 0.000 1.208 223 W CB 1.251 30.503 29.460 -0.348 0.000 1.246 223 W HN 0.454 nan 8.180 nan 0.000 0.490 224 D N 1.435 122.130 120.400 0.491 0.000 2.457 224 D HA 0.393 5.501 4.640 0.781 0.000 0.240 224 D C -0.454 176.051 176.300 0.342 0.000 1.041 224 D CA -0.482 53.774 54.000 0.427 0.000 0.861 224 D CB 2.038 42.945 40.800 0.178 0.000 1.394 224 D HN 0.232 nan 8.370 nan 0.000 0.473 225 S N -0.040 115.717 115.700 0.094 0.000 2.607 225 S HA 0.354 5.292 4.470 0.781 0.000 0.303 225 S C 0.882 175.365 174.600 -0.196 0.000 1.086 225 S CA -0.730 57.321 58.200 -0.249 0.000 0.995 225 S CB 2.483 65.248 63.200 -0.725 0.000 1.084 225 S HN 0.284 nan 8.310 nan 0.000 0.507 226 K N 1.158 121.435 120.400 -0.206 0.000 2.113 226 K HA -0.089 4.699 4.320 0.781 0.000 0.208 226 K C 1.969 178.428 176.600 -0.234 0.000 1.047 226 K CA 1.734 57.917 56.287 -0.173 0.000 0.928 226 K CB -0.461 31.950 32.500 -0.148 0.000 0.716 226 K HN 0.623 nan 8.250 nan 0.000 0.446 227 S N -0.391 115.091 115.700 -0.364 0.000 2.469 227 S HA -0.055 4.883 4.470 0.781 0.000 0.238 227 S C 1.323 175.565 174.600 -0.598 0.000 0.998 227 S CA 1.024 58.900 58.200 -0.539 0.000 0.957 227 S CB -0.006 62.673 63.200 -0.868 0.000 0.764 227 S HN 0.643 nan 8.310 nan 0.000 0.514 228 G N -0.051 108.505 108.800 -0.406 0.000 2.134 228 G HA2 -0.215 4.213 3.960 0.781 0.000 0.209 228 G HA3 -0.215 4.213 3.960 0.781 0.000 0.209 228 G C -0.210 174.656 174.900 -0.057 0.000 0.993 228 G CA -0.281 44.694 45.100 -0.209 0.000 0.669 228 G HN 0.394 nan 8.290 nan 0.000 0.519 229 Y N -0.213 120.115 120.300 0.045 0.000 2.374 229 Y HA 0.817 5.836 4.550 0.781 0.000 0.322 229 Y C 0.660 176.769 175.900 0.348 0.000 1.275 229 Y CA -1.075 57.127 58.100 0.170 0.000 1.307 229 Y CB 1.120 39.704 38.460 0.207 0.000 1.282 229 Y HN 0.435 nan 8.280 nan 0.000 0.509 230 M N 1.028 120.951 119.600 0.539 0.000 2.593 230 M HA 0.786 5.735 4.480 0.781 0.000 0.290 230 M C -1.672 174.741 176.300 0.187 0.000 1.244 230 M CA -0.872 54.680 55.300 0.421 0.000 0.857 230 M CB 2.382 35.121 32.600 0.232 0.000 1.738 230 M HN 0.286 nan 8.290 nan 0.000 0.461 231 M N 2.606 122.211 119.600 0.008 0.000 2.393 231 M HA 0.555 5.504 4.480 0.781 0.000 0.299 231 M C -1.179 175.126 176.300 0.010 0.000 1.103 231 M CA -0.517 54.705 55.300 -0.129 0.000 0.910 231 M CB 2.081 34.380 32.600 -0.501 0.000 1.659 231 M HN 0.903 nan 8.290 nan 0.000 0.445 232 L N 3.413 124.607 121.223 -0.048 0.000 2.467 232 L HA 0.098 4.906 4.340 0.781 0.000 0.270 232 L C -1.263 175.659 176.870 0.087 0.000 1.205 232 L CA -1.266 53.498 54.840 -0.127 0.000 0.828 232 L CB 0.005 41.922 42.059 -0.236 0.000 1.101 232 L HN 0.446 nan 8.230 nan 0.000 0.479 233 P HA -0.195 nan 4.420 nan 0.000 0.216 233 P C 1.520 178.942 177.300 0.204 0.000 1.153 233 P CA 1.748 65.016 63.100 0.280 0.000 0.858 233 P CB -0.030 31.799 31.700 0.214 0.000 0.789 234 T N -3.719 110.914 114.554 0.131 0.000 2.833 234 T HA -0.165 4.653 4.350 0.781 0.000 0.269 234 T C 1.419 176.196 174.700 0.128 0.000 1.054 234 T CA 1.427 63.620 62.100 0.154 0.000 1.135 234 T CB -1.053 67.916 68.868 0.168 0.000 0.869 234 T HN 0.039 nan 8.240 nan 0.000 0.466 235 D N 0.445 120.923 120.400 0.130 0.000 2.084 235 D HA -0.069 5.040 4.640 0.781 0.000 0.194 235 D C 1.717 177.980 176.300 -0.063 0.000 0.990 235 D CA 1.152 55.241 54.000 0.149 0.000 0.826 235 D CB -0.650 40.264 40.800 0.190 0.000 0.971 235 D HN 0.470 nan 8.370 nan 0.000 0.453 236 Y N 1.746 121.882 120.300 -0.274 0.000 2.333 236 Y HA -0.224 4.792 4.550 0.778 0.000 0.290 236 Y C 2.427 178.146 175.900 -0.303 0.000 1.144 236 Y CA 1.559 59.347 58.100 -0.519 0.000 1.228 236 Y CB -0.192 37.706 38.460 -0.935 0.000 0.985 236 Y HN -0.031 nan 8.280 nan 0.000 0.542 237 S N -0.450 115.235 115.700 -0.025 0.000 2.442 237 S HA -0.180 4.759 4.470 0.781 0.000 0.236 237 S C 1.809 176.428 174.600 0.032 0.000 1.007 237 S CA 1.315 59.544 58.200 0.048 0.000 0.965 237 S CB -0.914 62.392 63.200 0.178 0.000 0.773 237 S HN 0.551 nan 8.310 nan 0.000 0.504 238 L N 1.006 122.186 121.223 -0.072 0.000 2.362 238 L HA 0.122 4.930 4.340 0.781 0.000 0.219 238 L C 2.289 179.108 176.870 -0.085 0.000 1.134 238 L CA 1.125 55.930 54.840 -0.059 0.000 0.807 238 L CB -0.673 41.304 42.059 -0.136 0.000 0.927 238 L HN 0.550 nan 8.230 nan 0.000 0.447 239 I N -4.954 115.440 120.570 -0.294 0.000 3.968 239 I HA 0.020 4.658 4.170 0.781 0.000 0.328 239 I C 1.957 177.900 176.117 -0.291 0.000 1.290 239 I CA 0.223 61.327 61.300 -0.328 0.000 1.163 239 I CB -0.001 37.704 38.000 -0.492 0.000 1.024 239 I HN 0.116 nan 8.210 nan 0.000 0.413 240 Q N 1.367 121.016 119.800 -0.250 0.000 2.163 240 Q HA 0.033 4.842 4.340 0.781 0.000 0.198 240 Q C 0.577 176.560 176.000 -0.027 0.000 0.954 240 Q CA 0.705 56.437 55.803 -0.118 0.000 0.851 240 Q CB 0.211 28.925 28.738 -0.040 0.000 0.928 240 Q HN 0.536 nan 8.270 nan 0.000 0.459 241 D N 0.825 121.237 120.400 0.020 0.000 2.277 241 D HA 0.039 5.148 4.640 0.781 0.000 0.249 241 D C -1.806 174.480 176.300 -0.022 0.000 1.134 241 D CA -2.068 51.933 54.000 0.002 0.000 0.863 241 D CB 1.681 42.482 40.800 0.002 0.000 1.143 241 D HN -0.074 nan 8.370 nan 0.000 0.458 242 P HA -0.116 nan 4.420 nan 0.000 0.218 242 P C 0.931 178.203 177.300 -0.048 0.000 1.149 242 P CA 0.999 64.073 63.100 -0.043 0.000 0.817 242 P CB 0.523 32.198 31.700 -0.042 0.000 0.785 243 K N -1.121 119.225 120.400 -0.090 0.000 2.031 243 K HA -0.122 4.666 4.320 0.781 0.000 0.205 243 K C 2.380 178.978 176.600 -0.003 0.000 1.049 243 K CA 1.252 57.483 56.287 -0.094 0.000 0.939 243 K CB -0.612 31.782 32.500 -0.177 0.000 0.717 243 K HN 0.078 nan 8.250 nan 0.000 0.438 244 Y N 1.228 121.508 120.300 -0.033 0.000 2.181 244 Y HA -0.185 4.831 4.550 0.777 0.000 0.288 244 Y C 2.211 178.072 175.900 -0.064 0.000 1.146 244 Y CA 0.447 58.527 58.100 -0.034 0.000 1.164 244 Y CB -0.778 37.673 38.460 -0.014 0.000 0.982 244 Y HN 0.012 nan 8.280 nan 0.000 0.515 245 L N 0.208 121.484 121.223 0.089 0.000 2.042 245 L HA -0.208 4.601 4.340 0.781 0.000 0.210 245 L C 2.525 179.371 176.870 -0.040 0.000 1.076 245 L CA 2.257 57.092 54.840 -0.008 0.000 0.749 245 L CB -1.118 40.916 42.059 -0.042 0.000 0.893 245 L HN 0.273 nan 8.230 nan 0.000 0.432 246 S N -0.753 114.921 115.700 -0.042 0.000 2.382 246 S HA -0.199 4.740 4.470 0.781 0.000 0.228 246 S C 2.027 176.546 174.600 -0.135 0.000 1.027 246 S CA 1.664 59.819 58.200 -0.075 0.000 0.991 246 S CB -1.058 62.103 63.200 -0.065 0.000 0.823 246 S HN 0.541 nan 8.310 nan 0.000 0.469 247 I N 1.237 121.721 120.570 -0.142 0.000 2.353 247 I HA -0.074 4.565 4.170 0.781 0.000 0.248 247 I C 2.465 178.329 176.117 -0.423 0.000 1.119 247 I CA 0.638 61.747 61.300 -0.319 0.000 1.417 247 I CB -0.487 37.383 38.000 -0.218 0.000 1.078 247 I HN 0.178 nan 8.210 nan 0.000 0.421 248 V N 1.245 121.054 119.914 -0.175 0.000 2.282 248 V HA -0.334 4.255 4.120 0.781 0.000 0.249 248 V C 2.468 178.474 176.094 -0.147 0.000 1.057 248 V CA 1.999 64.246 62.300 -0.087 0.000 1.032 248 V CB -0.717 31.126 31.823 0.033 0.000 0.645 248 V HN 0.400 nan 8.190 nan 0.000 0.447 249 K N -0.412 119.911 120.400 -0.129 0.000 2.097 249 K HA -0.201 4.588 4.320 0.781 0.000 0.206 249 K C 2.163 178.682 176.600 -0.135 0.000 1.049 249 K CA 1.658 57.883 56.287 -0.102 0.000 0.933 249 K CB -0.212 32.239 32.500 -0.081 0.000 0.717 249 K HN 0.569 nan 8.250 nan 0.000 0.442 250 E N -0.163 119.902 120.200 -0.225 0.000 2.058 250 E HA -0.202 4.616 4.350 0.781 0.000 0.194 250 E C 1.900 178.401 176.600 -0.166 0.000 0.997 250 E CA 1.406 57.665 56.400 -0.236 0.000 0.801 250 E CB -0.112 29.361 29.700 -0.378 0.000 0.746 250 E HN 0.319 nan 8.360 nan 0.000 0.450 251 Y N 0.078 120.211 120.300 -0.278 0.000 2.314 251 Y HA -0.015 5.002 4.550 0.778 0.000 0.293 251 Y C 2.258 177.993 175.900 -0.276 0.000 1.129 251 Y CA 0.525 58.384 58.100 -0.401 0.000 1.201 251 Y CB -0.833 36.966 38.460 -1.101 0.000 0.999 251 Y HN 0.031 nan 8.280 nan 0.000 0.541 252 A N -0.003 122.779 122.820 -0.063 0.000 2.070 252 A HA -0.157 4.632 4.320 0.781 0.000 0.220 252 A C 1.770 179.371 177.584 0.029 0.000 1.159 252 A CA 1.667 53.727 52.037 0.038 0.000 0.656 252 A CB -0.431 18.593 19.000 0.040 0.000 0.800 252 A HN 0.416 nan 8.150 nan 0.000 0.453 253 N N -0.529 118.178 118.700 0.012 0.000 2.203 253 N HA 0.054 5.263 4.740 0.781 0.000 0.207 253 N C -0.963 174.566 175.510 0.031 0.000 1.130 253 N CA 0.217 53.275 53.050 0.014 0.000 0.861 253 N CB 0.766 39.249 38.487 -0.007 0.000 1.005 253 N HN 0.347 nan 8.380 nan 0.000 0.507 254 D N 0.503 120.943 120.400 0.068 0.000 2.351 254 D HA 0.123 5.232 4.640 0.781 0.000 0.235 254 D C 0.676 177.058 176.300 0.138 0.000 1.331 254 D CA -0.150 53.903 54.000 0.087 0.000 0.959 254 D CB 0.750 41.607 40.800 0.094 0.000 1.432 254 D HN -0.110 nan 8.370 nan 0.000 0.544 255 Q N 1.004 120.846 119.800 0.071 0.000 2.084 255 Q HA -0.159 4.649 4.340 0.781 0.000 0.202 255 Q C 0.896 176.883 176.000 -0.021 0.000 0.978 255 Q CA 1.532 57.358 55.803 0.038 0.000 0.844 255 Q CB 0.242 28.905 28.738 -0.124 0.000 0.898 255 Q HN 0.433 nan 8.270 nan 0.000 0.426 256 D N 0.600 120.977 120.400 -0.038 0.000 2.117 256 D HA -0.180 4.928 4.640 0.781 0.000 0.198 256 D C 1.805 178.173 176.300 0.112 0.000 0.982 256 D CA 1.168 55.160 54.000 -0.012 0.000 0.828 256 D CB 0.095 40.892 40.800 -0.005 0.000 0.967 256 D HN -0.069 nan 8.370 nan 0.000 0.464 257 K N -0.461 120.031 120.400 0.153 0.000 2.057 257 K HA -0.129 4.660 4.320 0.781 0.000 0.207 257 K C 1.935 178.690 176.600 0.258 0.000 1.049 257 K CA 1.051 57.467 56.287 0.215 0.000 0.931 257 K CB -0.910 31.739 32.500 0.247 0.000 0.714 257 K HN 0.206 nan 8.250 nan 0.000 0.440 258 F N 0.345 120.357 119.950 0.104 0.000 2.069 258 F HA -0.156 4.837 4.527 0.777 0.000 0.298 258 F C 1.650 177.537 175.800 0.145 0.000 1.113 258 F CA 1.414 59.306 58.000 -0.180 0.000 1.214 258 F CB -0.739 38.192 39.000 -0.115 0.000 0.978 258 F HN 0.010 nan 8.300 nan 0.000 0.474 259 F N 1.284 121.026 119.950 -0.347 0.000 2.095 259 F HA -0.188 4.808 4.527 0.783 0.000 0.298 259 F C 2.454 178.138 175.800 -0.192 0.000 1.104 259 F CA 1.793 59.584 58.000 -0.347 0.000 1.232 259 F CB -1.149 37.774 39.000 -0.129 0.000 0.987 259 F HN -0.000 nan 8.300 nan 0.000 0.475 260 K N -0.297 120.166 120.400 0.105 0.000 2.057 260 K HA -0.171 4.617 4.320 0.781 0.000 0.207 260 K C 1.735 178.347 176.600 0.020 0.000 1.049 260 K CA 1.654 57.976 56.287 0.058 0.000 0.931 260 K CB -0.274 32.274 32.500 0.079 0.000 0.714 260 K HN 0.134 nan 8.250 nan 0.000 0.440 261 D N 0.180 120.595 120.400 0.025 0.000 2.123 261 D HA -0.126 4.983 4.640 0.781 0.000 0.200 261 D C 1.594 177.879 176.300 -0.025 0.000 0.976 261 D CA 0.733 54.756 54.000 0.039 0.000 0.831 261 D CB -0.218 40.670 40.800 0.146 0.000 0.974 261 D HN 0.051 nan 8.370 nan 0.000 0.469 262 F N 1.262 121.054 119.950 -0.263 0.000 2.095 262 F HA -0.227 4.769 4.527 0.781 0.000 0.298 262 F C 2.533 178.239 175.800 -0.157 0.000 1.104 262 F CA 1.571 59.414 58.000 -0.261 0.000 1.232 262 F CB -0.309 38.346 39.000 -0.574 0.000 0.987 262 F HN -0.129 nan 8.300 nan 0.000 0.475 263 S N -0.048 115.610 115.700 -0.070 0.000 2.359 263 S HA -0.236 4.702 4.470 0.781 0.000 0.224 263 S C 2.112 176.657 174.600 -0.091 0.000 1.035 263 S CA 1.756 59.917 58.200 -0.066 0.000 1.018 263 S CB -0.374 62.803 63.200 -0.039 0.000 0.876 263 S HN 0.492 nan 8.310 nan 0.000 0.448 264 K N 0.671 121.022 120.400 -0.081 0.000 2.057 264 K HA 0.036 4.824 4.320 0.781 0.000 0.206 264 K C 2.442 178.986 176.600 -0.094 0.000 1.050 264 K CA 1.220 57.465 56.287 -0.070 0.000 0.935 264 K CB -0.380 32.098 32.500 -0.036 0.000 0.715 264 K HN 0.445 nan 8.250 nan 0.000 0.439 265 A N 0.697 123.438 122.820 -0.132 0.000 1.929 265 A HA -0.126 4.663 4.320 0.781 0.000 0.216 265 A C 1.938 179.436 177.584 -0.143 0.000 1.176 265 A CA 0.925 52.886 52.037 -0.126 0.000 0.628 265 A CB -0.509 18.412 19.000 -0.132 0.000 0.816 265 A HN 0.274 nan 8.150 nan 0.000 0.444 266 F N 0.728 120.376 119.950 -0.504 0.000 2.163 266 F HA -0.063 4.929 4.527 0.774 0.000 0.297 266 F C 2.197 177.888 175.800 -0.181 0.000 1.094 266 F CA 1.708 59.437 58.000 -0.451 0.000 1.290 266 F CB -0.335 38.202 39.000 -0.772 0.000 1.017 266 F HN 0.450 nan 8.300 nan 0.000 0.483 267 E N 0.372 120.500 120.200 -0.119 0.000 2.058 267 E HA -0.309 4.510 4.350 0.781 0.000 0.194 267 E C 2.383 178.887 176.600 -0.161 0.000 0.997 267 E CA 1.623 57.937 56.400 -0.143 0.000 0.801 267 E CB -0.291 29.353 29.700 -0.094 0.000 0.746 267 E HN 0.404 nan 8.360 nan 0.000 0.450 268 K N 0.369 120.693 120.400 -0.126 0.000 2.044 268 K HA -0.228 4.561 4.320 0.781 0.000 0.210 268 K C 2.363 178.889 176.600 -0.124 0.000 1.049 268 K CA 1.563 57.784 56.287 -0.110 0.000 0.927 268 K CB -0.324 32.136 32.500 -0.067 0.000 0.713 268 K HN 0.190 nan 8.250 nan 0.000 0.443 269 L N 1.154 122.322 121.223 -0.092 0.000 2.013 269 L HA -0.185 4.624 4.340 0.781 0.000 0.212 269 L C 1.977 178.785 176.870 -0.103 0.000 1.073 269 L CA 1.580 56.403 54.840 -0.028 0.000 0.753 269 L CB -0.471 41.627 42.059 0.065 0.000 0.890 269 L HN 0.210 nan 8.230 nan 0.000 0.432 270 L N -0.628 120.471 121.223 -0.207 0.000 2.362 270 L HA -0.088 4.721 4.340 0.781 0.000 0.219 270 L C 2.212 179.016 176.870 -0.111 0.000 1.134 270 L CA 1.406 56.145 54.840 -0.168 0.000 0.807 270 L CB -0.733 41.181 42.059 -0.240 0.000 0.927 270 L HN 0.416 nan 8.230 nan 0.000 0.447 271 E N -1.727 118.390 120.200 -0.137 0.000 2.489 271 E HA 0.028 4.846 4.350 0.781 0.000 0.204 271 E C -0.088 176.378 176.600 -0.223 0.000 1.006 271 E CA -0.311 56.042 56.400 -0.078 0.000 0.936 271 E CB 0.421 30.123 29.700 0.004 0.000 1.002 271 E HN 0.308 nan 8.360 nan 0.000 0.488 272 D N 0.657 120.802 120.400 -0.426 0.000 2.533 272 D HA 0.029 5.138 4.640 0.781 0.000 0.236 272 D C 1.192 176.838 176.300 -1.089 0.000 1.137 272 D CA 1.454 54.873 54.000 -0.968 0.000 0.867 272 D CB 1.083 41.056 40.800 -1.379 0.000 1.170 272 D HN 0.346 nan 8.370 nan 0.000 0.474 273 G N 2.190 110.421 108.800 -0.947 0.000 2.195 273 G HA2 -0.260 4.169 3.960 0.781 0.000 0.246 273 G HA3 -0.260 4.169 3.960 0.781 0.000 0.246 273 G C 0.454 175.236 174.900 -0.197 0.000 0.984 273 G CA -0.117 44.775 45.100 -0.347 0.000 0.633 273 G HN 0.524 nan 8.290 nan 0.000 0.525 274 I N 2.116 122.522 120.570 -0.272 0.000 2.353 274 I HA 0.376 5.014 4.170 0.781 0.000 0.293 274 I C 0.219 176.076 176.117 -0.433 0.000 0.992 274 I CA -0.506 60.564 61.300 -0.384 0.000 1.268 274 I CB 1.697 39.396 38.000 -0.502 0.000 1.387 274 I HN -0.032 nan 8.210 nan 0.000 0.478 275 T N 6.548 120.847 114.554 -0.425 0.000 2.728 275 T HA 0.397 5.215 4.350 0.781 0.000 0.296 275 T C -0.394 174.044 174.700 -0.436 0.000 0.940 275 T CA -0.154 61.765 62.100 -0.302 0.000 1.013 275 T CB -0.008 68.752 68.868 -0.179 0.000 0.912 275 T HN 0.113 nan 8.240 nan 0.000 0.484 276 F N 4.442 124.347 119.950 -0.075 0.000 2.391 276 F HA 0.371 5.365 4.527 0.778 0.000 0.359 276 F C -1.612 174.151 175.800 -0.063 0.000 1.122 276 F CA -2.543 55.409 58.000 -0.080 0.000 1.120 276 F CB 0.285 39.213 39.000 -0.121 0.000 1.142 276 F HN 0.360 nan 8.300 nan 0.000 0.483 277 P HA 0.063 nan 4.420 nan 0.000 0.267 277 P C 0.844 178.173 177.300 0.050 0.000 1.201 277 P CA 0.146 63.274 63.100 0.047 0.000 0.775 277 P CB 0.569 32.292 31.700 0.038 0.000 0.854 278 K N 1.896 122.311 120.400 0.024 0.000 2.152 278 K HA -0.176 4.613 4.320 0.781 0.000 0.206 278 K C 0.958 177.559 176.600 0.001 0.000 1.048 278 K CA 2.203 58.496 56.287 0.009 0.000 0.933 278 K CB -1.236 31.265 32.500 0.002 0.000 0.721 278 K HN 0.811 nan 8.250 nan 0.000 0.447 279 D N -1.104 119.301 120.400 0.009 0.000 2.427 279 D HA 0.389 5.497 4.640 0.781 0.000 0.224 279 D C 0.379 176.685 176.300 0.010 0.000 1.157 279 D CA 0.167 54.170 54.000 0.005 0.000 0.828 279 D CB -0.433 40.373 40.800 0.010 0.000 0.974 279 D HN 0.429 nan 8.370 nan 0.000 0.498 280 A N 1.344 124.173 122.820 0.015 0.000 2.425 280 A HA 0.461 5.249 4.320 0.781 0.000 0.242 280 A C -1.968 175.584 177.584 -0.053 0.000 1.077 280 A CA -0.871 51.175 52.037 0.014 0.000 0.781 280 A CB -0.319 18.728 19.000 0.078 0.000 1.020 280 A HN 0.117 nan 8.150 nan 0.000 0.494 281 P HA 0.171 nan 4.420 nan 0.000 0.269 281 P C -0.050 177.072 177.300 -0.297 0.000 1.215 281 P CA -0.135 62.881 63.100 -0.139 0.000 0.780 281 P CB 0.325 31.952 31.700 -0.122 0.000 0.898 282 S N 2.419 117.959 115.700 -0.268 0.000 2.584 282 S HA 0.191 5.130 4.470 0.781 0.000 0.270 282 S C -2.061 172.218 174.600 -0.536 0.000 1.346 282 S CA -0.586 57.419 58.200 -0.324 0.000 1.018 282 S CB -0.811 62.263 63.200 -0.209 0.000 0.899 282 S HN 0.400 nan 8.310 nan 0.000 0.542 283 P HA 0.144 nan 4.420 nan 0.000 0.267 283 P C -0.823 176.224 177.300 -0.422 0.000 1.200 283 P CA 0.064 62.830 63.100 -0.557 0.000 0.772 283 P CB 0.198 31.667 31.700 -0.385 0.000 0.855 284 F N 1.916 121.750 119.950 -0.194 0.000 2.385 284 F HA 0.400 5.395 4.527 0.781 0.000 0.336 284 F C 0.840 176.391 175.800 -0.415 0.000 1.100 284 F CA -0.480 57.356 58.000 -0.272 0.000 1.116 284 F CB 0.264 39.060 39.000 -0.340 0.000 1.166 284 F HN 0.079 nan 8.300 nan 0.000 0.511 285 I N 4.176 124.659 120.570 -0.145 0.000 2.390 285 I HA 0.241 4.879 4.170 0.781 0.000 0.283 285 I C -0.917 175.127 176.117 -0.122 0.000 1.016 285 I CA -0.539 60.668 61.300 -0.155 0.000 1.151 285 I CB 0.567 38.524 38.000 -0.072 0.000 1.293 285 I HN 0.270 nan 8.210 nan 0.000 0.458 286 F N 5.440 125.440 119.950 0.084 0.000 2.429 286 F HA 0.291 5.285 4.527 0.779 0.000 0.348 286 F C 0.965 176.581 175.800 -0.307 0.000 1.109 286 F CA -0.548 57.320 58.000 -0.220 0.000 1.232 286 F CB 0.381 38.965 39.000 -0.693 0.000 1.157 286 F HN 0.247 nan 8.300 nan 0.000 0.564 287 K N 1.602 121.962 120.400 -0.068 0.000 2.326 287 K HA 0.174 4.963 4.320 0.781 0.000 0.275 287 K C 0.359 176.844 176.600 -0.192 0.000 1.018 287 K CA -0.239 56.002 56.287 -0.075 0.000 0.962 287 K CB 0.591 33.097 32.500 0.010 0.000 0.953 287 K HN 0.801 nan 8.250 nan 0.000 0.475 288 T N -0.859 113.688 114.554 -0.011 0.000 2.813 288 T HA 0.153 4.971 4.350 0.781 0.000 0.297 288 T C 1.893 176.683 174.700 0.150 0.000 1.036 288 T CA -0.590 61.600 62.100 0.150 0.000 1.044 288 T CB 0.449 69.412 68.868 0.158 0.000 0.993 288 T HN 0.442 nan 8.240 nan 0.000 0.535 289 L N 0.159 121.509 121.223 0.212 0.000 2.043 289 L HA -0.129 4.680 4.340 0.781 0.000 0.212 289 L C 3.061 179.986 176.870 0.092 0.000 1.075 289 L CA 2.139 57.059 54.840 0.133 0.000 0.752 289 L CB -0.703 41.425 42.059 0.115 0.000 0.891 289 L HN 0.911 nan 8.230 nan 0.000 0.432 290 E N 0.469 120.724 120.200 0.091 0.000 2.085 290 E HA -0.261 4.558 4.350 0.781 0.000 0.194 290 E C 1.988 178.625 176.600 0.062 0.000 0.994 290 E CA 1.422 57.865 56.400 0.072 0.000 0.801 290 E CB 0.053 29.797 29.700 0.074 0.000 0.743 290 E HN 0.494 nan 8.360 nan 0.000 0.453 291 E N -0.079 120.159 120.200 0.064 0.000 2.204 291 E HA -0.188 4.630 4.350 0.781 0.000 0.195 291 E C 1.940 178.567 176.600 0.046 0.000 0.990 291 E CA 0.964 57.395 56.400 0.051 0.000 0.821 291 E CB 0.064 29.792 29.700 0.047 0.000 0.750 291 E HN 0.381 nan 8.360 nan 0.000 0.477 292 Q N -0.797 119.033 119.800 0.050 0.000 2.403 292 Q HA 0.080 4.889 4.340 0.781 0.000 0.203 292 Q C 0.878 176.903 176.000 0.042 0.000 0.932 292 Q CA 0.382 56.212 55.803 0.045 0.000 0.945 292 Q CB 0.821 29.587 28.738 0.046 0.000 1.045 292 Q HN 0.350 nan 8.270 nan 0.000 0.511 293 G N 1.038 109.864 108.800 0.043 0.000 2.198 293 G HA2 -0.274 4.154 3.960 0.781 0.000 0.260 293 G HA3 -0.274 4.154 3.960 0.781 0.000 0.260 293 G C -0.059 174.865 174.900 0.040 0.000 1.025 293 G CA 0.189 45.313 45.100 0.039 0.000 0.769 293 G HN 0.225 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.251 121.223 0.047 0.000 2.949 294 L HA 0.000 4.809 4.340 0.781 0.000 0.249 294 L CA 0.000 54.867 54.840 0.046 0.000 0.813 294 L CB 0.000 42.089 42.059 0.050 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502