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 3ku1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISKRLELVA SFVSQGAILL DVGSDHAYLP IELVERGQIK SAIAGEVVEG DATA SEQUENCE PYQSAVKNVE AHGLKEKIQV RLANGLAAFE ETDQVSVITI AGMGGRLIAR DATA SEQUENCE ILEEGLGKLA NVERLILQPN NREDDLRIWL QDHGFQIVAE SILEEAGKFY DATA SEQUENCE EILVVEAGQM KLSASDVRFG PFLSKEVSPV FVQKWQKEAE KLEFALXXXX DATA SEQUENCE XXXXEERQVL VDKIQAIKEV LH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.200 176.300 -0.166 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 I N 2.986 123.467 120.570 -0.149 0.000 2.826 2 I HA -0.012 4.159 4.170 0.003 0.000 0.295 2 I C 1.297 177.327 176.117 -0.145 0.000 1.213 2 I CA 0.609 61.808 61.300 -0.169 0.000 1.436 2 I CB 0.131 38.071 38.000 -0.100 0.000 1.348 2 I HN 0.484 nan 8.210 nan 0.000 0.570 3 S N 6.253 121.853 115.700 -0.167 0.000 2.537 3 S HA -0.101 4.370 4.470 0.003 0.000 0.280 3 S C 1.285 175.825 174.600 -0.100 0.000 1.335 3 S CA 0.360 58.480 58.200 -0.132 0.000 1.025 3 S CB 0.558 63.678 63.200 -0.134 0.000 0.836 3 S HN 0.716 nan 8.310 nan 0.000 0.523 4 K N 1.983 122.329 120.400 -0.090 0.000 2.116 4 K HA -0.009 4.313 4.320 0.003 0.000 0.203 4 K C 2.453 179.015 176.600 -0.062 0.000 1.052 4 K CA 0.535 56.782 56.287 -0.066 0.000 0.952 4 K CB -0.143 32.326 32.500 -0.052 0.000 0.729 4 K HN 0.658 nan 8.250 nan 0.000 0.446 5 R N 0.930 121.369 120.500 -0.102 0.000 2.109 5 R HA -0.104 4.237 4.340 0.003 0.000 0.227 5 R C 2.291 178.547 176.300 -0.074 0.000 1.132 5 R CA 1.465 57.491 56.100 -0.123 0.000 0.907 5 R CB -0.533 29.587 30.300 -0.300 0.000 0.825 5 R HN 0.156 nan 8.270 nan 0.000 0.432 6 L N 0.915 122.086 121.223 -0.088 0.000 2.211 6 L HA -0.267 4.075 4.340 0.003 0.000 0.216 6 L C 2.455 179.311 176.870 -0.025 0.000 1.092 6 L CA 1.449 56.263 54.840 -0.043 0.000 0.767 6 L CB -0.619 41.417 42.059 -0.038 0.000 0.894 6 L HN 0.383 nan 8.230 nan 0.000 0.437 7 E N 0.466 120.644 120.200 -0.038 0.000 2.031 7 E HA -0.207 4.144 4.350 0.003 0.000 0.193 7 E C 2.004 178.590 176.600 -0.023 0.000 0.994 7 E CA 1.273 57.653 56.400 -0.034 0.000 0.800 7 E CB -0.233 29.442 29.700 -0.043 0.000 0.752 7 E HN 0.151 nan 8.360 nan 0.000 0.447 8 L N -0.174 121.048 121.223 -0.002 0.000 1.956 8 L HA -0.201 4.141 4.340 0.003 0.000 0.216 8 L C 2.551 179.492 176.870 0.118 0.000 1.073 8 L CA 1.528 56.387 54.840 0.031 0.000 0.762 8 L CB -1.225 40.898 42.059 0.107 0.000 0.889 8 L HN 0.090 nan 8.230 nan 0.000 0.433 9 V N -0.029 119.984 119.914 0.164 0.000 2.233 9 V HA -0.460 3.662 4.120 0.003 0.000 0.256 9 V C 2.686 178.875 176.094 0.158 0.000 1.069 9 V CA 2.421 64.834 62.300 0.188 0.000 1.054 9 V CB -1.540 30.327 31.823 0.073 0.000 0.664 9 V HN 0.629 nan 8.190 nan 0.000 0.453 10 A N 0.406 123.263 122.820 0.062 0.000 1.927 10 A HA -0.313 4.009 4.320 0.003 0.000 0.220 10 A C 2.519 180.108 177.584 0.008 0.000 1.185 10 A CA 3.151 55.205 52.037 0.029 0.000 0.639 10 A CB -1.038 17.962 19.000 0.000 0.000 0.820 10 A HN 0.870 nan 8.150 nan 0.000 0.451 11 S N -1.287 114.380 115.700 -0.055 0.000 2.442 11 S HA -0.092 4.380 4.470 0.003 0.000 0.236 11 S C 1.265 175.717 174.600 -0.248 0.000 1.007 11 S CA 1.273 59.366 58.200 -0.178 0.000 0.965 11 S CB -0.698 62.329 63.200 -0.288 0.000 0.773 11 S HN 0.396 nan 8.310 nan 0.000 0.504 12 F N 1.633 121.574 119.950 -0.015 0.000 2.731 12 F HA 0.403 4.931 4.527 0.002 0.000 0.304 12 F C 0.374 176.164 175.800 -0.016 0.000 1.133 12 F CA -0.381 57.608 58.000 -0.018 0.000 1.380 12 F CB 0.155 39.139 39.000 -0.026 0.000 1.079 12 F HN 0.001 nan 8.300 nan 0.000 0.550 13 V N 0.584 120.570 119.914 0.121 0.000 2.368 13 V HA 0.110 4.232 4.120 0.003 0.000 0.266 13 V C 0.515 176.640 176.094 0.050 0.000 1.045 13 V CA -0.822 61.526 62.300 0.079 0.000 0.899 13 V CB 0.625 32.476 31.823 0.047 0.000 1.006 13 V HN 0.108 nan 8.190 nan 0.000 0.470 14 S N 4.331 120.064 115.700 0.056 0.000 2.885 14 S HA -0.066 4.405 4.470 0.003 0.000 0.334 14 S C 0.416 175.032 174.600 0.027 0.000 1.224 14 S CA 0.123 58.349 58.200 0.042 0.000 1.080 14 S CB -0.073 63.154 63.200 0.044 0.000 0.801 14 S HN 0.822 nan 8.310 nan 0.000 0.510 15 Q N 2.494 122.306 119.800 0.020 0.000 2.275 15 Q HA 0.296 4.638 4.340 0.003 0.000 0.293 15 Q C 1.096 177.106 176.000 0.016 0.000 1.129 15 Q CA 1.323 57.134 55.803 0.013 0.000 0.971 15 Q CB -0.623 28.120 28.738 0.009 0.000 1.098 15 Q HN 0.918 nan 8.270 nan 0.000 0.386 16 G N 2.224 111.032 108.800 0.014 0.000 2.192 16 G HA2 -0.130 3.831 3.960 0.003 0.000 0.193 16 G HA3 -0.130 3.831 3.960 0.003 0.000 0.193 16 G C 0.287 175.198 174.900 0.018 0.000 0.999 16 G CA -0.113 44.996 45.100 0.016 0.000 0.659 16 G HN 1.088 nan 8.290 nan 0.000 0.503 17 A N -0.116 122.715 122.820 0.018 0.000 2.387 17 A HA 0.637 4.958 4.320 0.003 0.000 0.251 17 A C 0.487 178.081 177.584 0.017 0.000 1.113 17 A CA 0.498 52.547 52.037 0.020 0.000 0.794 17 A CB 0.246 19.257 19.000 0.019 0.000 1.069 17 A HN 0.799 nan 8.150 nan 0.000 0.506 18 I N 0.547 121.128 120.570 0.019 0.000 2.355 18 I HA 0.271 4.443 4.170 0.003 0.000 0.288 18 I C -0.705 175.410 176.117 -0.003 0.000 0.999 18 I CA -0.363 60.947 61.300 0.016 0.000 1.163 18 I CB 1.374 39.393 38.000 0.032 0.000 1.316 18 I HN 0.584 nan 8.210 nan 0.000 0.454 19 L N 8.095 129.307 121.223 -0.018 0.000 2.322 19 L HA 0.588 4.930 4.340 0.003 0.000 0.279 19 L C -1.149 175.672 176.870 -0.081 0.000 1.036 19 L CA -0.352 54.461 54.840 -0.045 0.000 0.807 19 L CB 1.667 43.706 42.059 -0.034 0.000 1.226 19 L HN 0.534 nan 8.230 nan 0.000 0.433 20 L N 4.230 125.366 121.223 -0.145 0.000 2.333 20 L HA 0.576 4.918 4.340 0.003 0.000 0.280 20 L C -1.449 175.325 176.870 -0.160 0.000 1.004 20 L CA -0.108 54.615 54.840 -0.195 0.000 0.820 20 L CB 1.523 43.336 42.059 -0.410 0.000 1.247 20 L HN 0.711 nan 8.230 nan 0.000 0.416 21 D N 4.001 124.333 120.400 -0.113 0.000 2.440 21 D HA 0.372 5.014 4.640 0.003 0.000 0.239 21 D C -1.142 175.109 176.300 -0.083 0.000 1.084 21 D CA -0.200 53.747 54.000 -0.087 0.000 0.843 21 D CB 1.644 42.408 40.800 -0.060 0.000 1.097 21 D HN 0.327 nan 8.370 nan 0.000 0.531 22 V N 3.453 123.313 119.914 -0.091 0.000 2.461 22 V HA 0.575 4.697 4.120 0.003 0.000 0.275 22 V C 1.388 177.448 176.094 -0.057 0.000 1.047 22 V CA 0.076 62.330 62.300 -0.077 0.000 0.955 22 V CB 0.940 32.708 31.823 -0.092 0.000 0.988 22 V HN 0.907 nan 8.190 nan 0.000 0.471 23 G N 3.698 112.472 108.800 -0.042 0.000 2.256 23 G HA2 -0.235 3.726 3.960 0.003 0.000 0.272 23 G HA3 -0.235 3.726 3.960 0.003 0.000 0.272 23 G C 0.286 175.164 174.900 -0.036 0.000 1.076 23 G CA 0.282 45.361 45.100 -0.035 0.000 0.882 23 G HN 0.905 nan 8.290 nan 0.000 0.497 24 S N 0.139 115.813 115.700 -0.043 0.000 3.072 24 S HA 0.357 4.829 4.470 0.003 0.000 0.306 24 S C 0.630 175.181 174.600 -0.082 0.000 1.207 24 S CA -0.357 57.810 58.200 -0.055 0.000 1.008 24 S CB 0.112 63.276 63.200 -0.060 0.000 1.390 24 S HN 0.446 nan 8.310 nan 0.000 0.523 25 D N 2.428 122.788 120.400 -0.066 0.000 2.443 25 D HA -0.026 4.615 4.640 0.003 0.000 0.234 25 D C 1.250 177.432 176.300 -0.197 0.000 1.172 25 D CA 0.802 54.739 54.000 -0.105 0.000 0.878 25 D CB 0.239 41.051 40.800 0.021 0.000 1.204 25 D HN 0.717 nan 8.370 nan 0.000 0.453 26 H N 1.696 120.559 119.070 -0.346 0.000 3.538 26 H HA -0.332 4.226 4.556 0.003 0.000 0.237 26 H C 1.054 175.998 175.328 -0.641 0.000 1.048 26 H CA 1.428 57.105 56.048 -0.618 0.000 1.204 26 H CB -1.277 27.794 29.762 -1.151 0.000 1.226 26 H HN 0.613 nan 8.280 nan 0.000 0.318 27 A N -1.156 121.490 122.820 -0.290 0.000 2.816 27 A HA -0.332 3.990 4.320 0.003 0.000 0.270 27 A C 1.183 178.691 177.584 -0.126 0.000 1.413 27 A CA 1.731 53.657 52.037 -0.186 0.000 0.866 27 A CB -2.439 16.461 19.000 -0.167 0.000 1.032 27 A HN 0.519 nan 8.150 nan 0.000 0.642 28 Y N -1.533 118.744 120.300 -0.038 0.000 2.181 28 Y HA -0.042 4.510 4.550 0.003 0.000 0.288 28 Y C 2.246 178.099 175.900 -0.077 0.000 1.146 28 Y CA 1.823 59.882 58.100 -0.069 0.000 1.164 28 Y CB -0.646 37.787 38.460 -0.046 0.000 0.982 28 Y HN 0.552 nan 8.280 nan 0.000 0.515 29 L N 1.088 122.374 121.223 0.104 0.000 1.973 29 L HA -0.046 4.295 4.340 0.003 0.000 0.208 29 L C -0.598 176.273 176.870 0.001 0.000 1.073 29 L CA 1.762 56.626 54.840 0.039 0.000 0.746 29 L CB -1.874 40.200 42.059 0.024 0.000 0.891 29 L HN -0.018 nan 8.230 nan 0.000 0.433 30 P HA -0.211 nan 4.420 nan 0.000 0.217 30 P C 2.125 179.401 177.300 -0.040 0.000 1.148 30 P CA 1.861 64.943 63.100 -0.031 0.000 0.828 30 P CB -0.043 31.632 31.700 -0.042 0.000 0.783 31 I N -0.255 120.276 120.570 -0.064 0.000 2.163 31 I HA -0.231 3.941 4.170 0.003 0.000 0.240 31 I C 2.750 178.830 176.117 -0.061 0.000 1.081 31 I CA 1.545 62.774 61.300 -0.118 0.000 1.353 31 I CB -0.492 37.327 38.000 -0.302 0.000 1.054 31 I HN -0.060 nan 8.210 nan 0.000 0.407 32 E N 1.275 121.458 120.200 -0.027 0.000 2.038 32 E HA -0.244 4.108 4.350 0.003 0.000 0.195 32 E C 2.134 178.731 176.600 -0.004 0.000 1.000 32 E CA 1.715 58.112 56.400 -0.004 0.000 0.803 32 E CB -0.413 29.287 29.700 -0.001 0.000 0.750 32 E HN 0.382 nan 8.360 nan 0.000 0.448 33 L N -0.394 120.825 121.223 -0.007 0.000 2.042 33 L HA -0.202 4.139 4.340 0.003 0.000 0.210 33 L C 2.519 179.387 176.870 -0.003 0.000 1.076 33 L CA 1.123 55.960 54.840 -0.005 0.000 0.749 33 L CB -0.431 41.625 42.059 -0.005 0.000 0.893 33 L HN 0.127 nan 8.230 nan 0.000 0.432 34 V N -0.491 119.419 119.914 -0.007 0.000 2.343 34 V HA -0.287 3.834 4.120 0.003 0.000 0.247 34 V C 2.383 178.482 176.094 0.008 0.000 1.051 34 V CA 1.792 64.091 62.300 -0.001 0.000 1.036 34 V CB -0.368 31.452 31.823 -0.005 0.000 0.654 34 V HN 0.427 nan 8.190 nan 0.000 0.451 35 E N 0.294 120.501 120.200 0.012 0.000 2.058 35 E HA -0.210 4.141 4.350 0.003 0.000 0.194 35 E C 1.986 178.597 176.600 0.018 0.000 0.997 35 E CA 1.194 57.610 56.400 0.026 0.000 0.801 35 E CB -0.067 29.661 29.700 0.048 0.000 0.746 35 E HN 0.628 nan 8.360 nan 0.000 0.450 36 R N -0.416 120.090 120.500 0.010 0.000 2.404 36 R HA 0.222 4.564 4.340 0.003 0.000 0.236 36 R C 1.104 177.406 176.300 0.004 0.000 1.044 36 R CA 0.504 56.607 56.100 0.005 0.000 1.133 36 R CB -0.133 30.167 30.300 -0.001 0.000 1.142 36 R HN 0.141 nan 8.270 nan 0.000 0.512 37 G N 1.565 110.368 108.800 0.006 0.000 2.244 37 G HA2 -0.412 3.550 3.960 0.003 0.000 0.274 37 G HA3 -0.412 3.550 3.960 0.003 0.000 0.274 37 G C 0.799 175.701 174.900 0.004 0.000 1.002 37 G CA 0.938 46.041 45.100 0.006 0.000 0.740 37 G HN 0.583 nan 8.290 nan 0.000 0.516 38 Q N -0.445 119.357 119.800 0.002 0.000 2.311 38 Q HA 0.244 4.585 4.340 0.003 0.000 0.203 38 Q C 1.527 177.530 176.000 0.005 0.000 0.954 38 Q CA 1.061 56.865 55.803 0.001 0.000 0.885 38 Q CB -0.021 28.716 28.738 -0.003 0.000 0.963 38 Q HN 0.957 nan 8.270 nan 0.000 0.471 39 I N -4.324 116.249 120.570 0.005 0.000 3.108 39 I HA 0.356 4.527 4.170 0.003 0.000 0.312 39 I C 0.354 176.476 176.117 0.008 0.000 1.095 39 I CA -1.045 60.259 61.300 0.006 0.000 1.000 39 I CB 1.866 39.868 38.000 0.004 0.000 1.229 39 I HN -0.276 nan 8.210 nan 0.000 0.454 40 K N 1.585 121.991 120.400 0.010 0.000 2.017 40 K HA 0.102 4.424 4.320 0.003 0.000 0.207 40 K C 0.585 177.192 176.600 0.011 0.000 1.035 40 K CA 1.511 57.805 56.287 0.012 0.000 0.947 40 K CB 0.079 32.588 32.500 0.015 0.000 0.749 40 K HN 0.895 nan 8.250 nan 0.000 0.443 41 S N -1.282 114.424 115.700 0.011 0.000 2.651 41 S HA 0.786 5.257 4.470 0.003 0.000 0.279 41 S C -1.167 173.435 174.600 0.005 0.000 1.148 41 S CA -0.777 57.428 58.200 0.010 0.000 0.837 41 S CB 2.137 65.347 63.200 0.016 0.000 1.138 41 S HN 0.350 nan 8.310 nan 0.000 0.478 42 A N 0.151 122.971 122.820 0.001 0.000 2.569 42 A HA 0.860 5.181 4.320 0.003 0.000 0.290 42 A C -1.596 175.986 177.584 -0.005 0.000 1.136 42 A CA -0.858 51.174 52.037 -0.009 0.000 0.710 42 A CB 0.994 19.982 19.000 -0.020 0.000 1.303 42 A HN 0.822 nan 8.150 nan 0.000 0.413 43 I N 0.881 121.442 120.570 -0.016 0.000 2.418 43 I HA 0.559 4.731 4.170 0.003 0.000 0.287 43 I C 0.384 176.485 176.117 -0.026 0.000 1.008 43 I CA -0.197 61.100 61.300 -0.006 0.000 1.104 43 I CB 1.964 39.974 38.000 0.016 0.000 1.264 43 I HN 0.734 nan 8.210 nan 0.000 0.438 44 A N 4.761 127.573 122.820 -0.014 0.000 2.274 44 A HA 0.831 5.153 4.320 0.003 0.000 0.309 44 A C 0.156 177.746 177.584 0.011 0.000 1.226 44 A CA -0.375 51.648 52.037 -0.022 0.000 0.853 44 A CB 0.592 19.568 19.000 -0.040 0.000 1.146 44 A HN 0.796 nan 8.150 nan 0.000 0.518 45 G N 1.363 110.162 108.800 -0.001 0.000 2.513 45 G HA2 0.601 4.563 3.960 0.003 0.000 0.317 45 G HA3 0.601 4.563 3.960 0.003 0.000 0.317 45 G C -0.908 174.005 174.900 0.021 0.000 1.277 45 G CA -0.284 44.831 45.100 0.024 0.000 0.955 45 G HN 0.598 nan 8.290 nan 0.000 0.484 46 E N 1.047 121.280 120.200 0.055 0.000 2.416 46 E HA 0.343 4.694 4.350 0.003 0.000 0.273 46 E C -0.166 176.440 176.600 0.010 0.000 0.935 46 E CA -0.825 55.599 56.400 0.039 0.000 0.784 46 E CB 2.653 32.400 29.700 0.078 0.000 1.301 46 E HN 0.216 nan 8.360 nan 0.000 0.454 47 V N 1.388 121.299 119.914 -0.005 0.000 3.431 47 V HA 0.161 4.283 4.120 0.003 0.000 0.253 47 V C 0.314 176.390 176.094 -0.030 0.000 1.184 47 V CA 0.458 62.742 62.300 -0.028 0.000 1.104 47 V CB 1.127 32.934 31.823 -0.027 0.000 0.799 47 V HN 0.354 nan 8.190 nan 0.000 0.462 48 V N -1.266 118.644 119.914 -0.006 0.000 2.962 48 V HA 0.558 4.679 4.120 0.003 0.000 0.313 48 V C 1.127 177.246 176.094 0.042 0.000 1.099 48 V CA -0.170 62.129 62.300 -0.002 0.000 0.971 48 V CB 2.075 33.895 31.823 -0.005 0.000 1.028 48 V HN 0.273 nan 8.190 nan 0.000 0.430 49 E N 3.520 123.746 120.200 0.044 0.000 2.068 49 E HA -0.085 4.266 4.350 0.003 0.000 0.207 49 E C 1.726 178.379 176.600 0.088 0.000 1.032 49 E CA 2.757 59.221 56.400 0.106 0.000 0.839 49 E CB -0.959 28.777 29.700 0.060 0.000 0.758 49 E HN 1.075 nan 8.360 nan 0.000 0.457 50 G N 0.676 109.493 108.800 0.029 0.000 2.908 50 G HA2 -0.310 3.652 3.960 0.003 0.000 0.218 50 G HA3 -0.310 3.652 3.960 0.003 0.000 0.218 50 G C -0.793 174.078 174.900 -0.048 0.000 1.311 50 G CA 1.805 46.899 45.100 -0.010 0.000 0.787 50 G HN 0.358 nan 8.290 nan 0.000 0.700 51 P HA -0.177 nan 4.420 nan 0.000 0.216 51 P C 1.642 178.885 177.300 -0.095 0.000 1.153 51 P CA 1.527 64.558 63.100 -0.115 0.000 0.858 51 P CB -0.225 31.437 31.700 -0.064 0.000 0.789 52 Y N 0.848 121.084 120.300 -0.107 0.000 2.069 52 Y HA -0.300 4.252 4.550 0.002 0.000 0.278 52 Y C 2.328 178.167 175.900 -0.102 0.000 1.175 52 Y CA 1.869 59.914 58.100 -0.092 0.000 1.134 52 Y CB -1.114 37.309 38.460 -0.062 0.000 0.965 52 Y HN -0.099 nan 8.280 nan 0.000 0.498 53 Q N 0.160 119.811 119.800 -0.250 0.000 2.050 53 Q HA -0.200 4.141 4.340 0.003 0.000 0.202 53 Q C 2.712 178.520 176.000 -0.321 0.000 0.980 53 Q CA 1.735 57.341 55.803 -0.327 0.000 0.840 53 Q CB -1.117 27.547 28.738 -0.122 0.000 0.898 53 Q HN 0.592 nan 8.270 nan 0.000 0.424 54 S N 0.511 116.034 115.700 -0.294 0.000 2.365 54 S HA -0.253 4.219 4.470 0.003 0.000 0.221 54 S C 2.044 176.429 174.600 -0.358 0.000 1.037 54 S CA 2.265 60.239 58.200 -0.376 0.000 1.060 54 S CB -0.462 62.348 63.200 -0.649 0.000 0.974 54 S HN 0.409 nan 8.310 nan 0.000 0.427 55 A N 1.178 123.775 122.820 -0.371 0.000 1.915 55 A HA -0.119 4.203 4.320 0.003 0.000 0.220 55 A C 2.481 179.906 177.584 -0.265 0.000 1.198 55 A CA 2.439 54.305 52.037 -0.284 0.000 0.647 55 A CB -1.597 17.268 19.000 -0.226 0.000 0.825 55 A HN 0.611 nan 8.150 nan 0.000 0.456 56 V N 0.174 119.855 119.914 -0.389 0.000 2.250 56 V HA -0.338 3.784 4.120 0.003 0.000 0.250 56 V C 2.685 178.668 176.094 -0.184 0.000 1.060 56 V CA 2.510 64.612 62.300 -0.331 0.000 1.030 56 V CB -0.675 30.874 31.823 -0.458 0.000 0.643 56 V HN 0.468 nan 8.190 nan 0.000 0.445 57 K N -0.028 120.271 120.400 -0.169 0.000 2.002 57 K HA -0.167 4.154 4.320 0.003 0.000 0.209 57 K C 2.022 178.608 176.600 -0.022 0.000 1.048 57 K CA 1.945 58.181 56.287 -0.085 0.000 0.930 57 K CB -0.988 31.468 32.500 -0.074 0.000 0.714 57 K HN 0.558 nan 8.250 nan 0.000 0.438 58 N N 0.191 118.881 118.700 -0.015 0.000 2.205 58 N HA -0.147 4.595 4.740 0.003 0.000 0.186 58 N C 1.596 177.169 175.510 0.105 0.000 1.015 58 N CA 1.071 54.170 53.050 0.082 0.000 0.862 58 N CB 0.147 38.656 38.487 0.035 0.000 0.986 58 N HN -0.100 nan 8.380 nan 0.000 0.429 59 V N 0.116 120.026 119.914 -0.007 0.000 2.427 59 V HA -0.145 3.977 4.120 0.003 0.000 0.248 59 V C 2.176 178.296 176.094 0.042 0.000 1.051 59 V CA 1.637 63.932 62.300 -0.008 0.000 1.048 59 V CB -0.527 31.265 31.823 -0.051 0.000 0.666 59 V HN 0.354 nan 8.190 nan 0.000 0.456 60 E N 0.672 120.885 120.200 0.022 0.000 2.051 60 E HA -0.166 4.185 4.350 0.003 0.000 0.192 60 E C 2.198 178.828 176.600 0.050 0.000 0.991 60 E CA 1.600 58.015 56.400 0.024 0.000 0.799 60 E CB -0.513 29.188 29.700 0.001 0.000 0.748 60 E HN 0.499 nan 8.360 nan 0.000 0.449 61 A N 0.066 122.929 122.820 0.072 0.000 1.892 61 A HA -0.216 4.105 4.320 0.003 0.000 0.218 61 A C 1.639 179.248 177.584 0.041 0.000 1.188 61 A CA 2.047 54.115 52.037 0.052 0.000 0.631 61 A CB -1.056 17.987 19.000 0.071 0.000 0.822 61 A HN 0.420 nan 8.150 nan 0.000 0.447 62 H N -0.336 118.740 119.070 0.009 0.000 2.572 62 H HA 0.351 4.909 4.556 0.003 0.000 0.278 62 H C 1.424 176.755 175.328 0.005 0.000 1.050 62 H CA 0.094 56.149 56.048 0.012 0.000 1.168 62 H CB -0.824 28.951 29.762 0.020 0.000 1.316 62 H HN 0.598 nan 8.280 nan 0.000 0.610 63 G N 1.230 110.087 108.800 0.095 0.000 2.396 63 G HA2 -0.273 3.688 3.960 0.003 0.000 0.288 63 G HA3 -0.273 3.688 3.960 0.003 0.000 0.288 63 G C 0.318 175.250 174.900 0.054 0.000 0.926 63 G CA 0.422 45.554 45.100 0.053 0.000 1.211 63 G HN 0.538 nan 8.290 nan 0.000 0.496 64 L N -0.298 120.957 121.223 0.054 0.000 3.202 64 L HA 0.256 4.598 4.340 0.003 0.000 0.278 64 L C 2.152 179.032 176.870 0.016 0.000 1.268 64 L CA -0.210 54.651 54.840 0.034 0.000 1.034 64 L CB 0.289 42.367 42.059 0.031 0.000 1.407 64 L HN 0.394 nan 8.230 nan 0.000 0.581 65 K N 1.862 122.271 120.400 0.016 0.000 2.015 65 K HA -0.224 4.098 4.320 0.003 0.000 0.216 65 K C 1.274 177.880 176.600 0.010 0.000 1.052 65 K CA 2.506 58.798 56.287 0.009 0.000 0.937 65 K CB 0.215 32.721 32.500 0.009 0.000 0.719 65 K HN 0.504 nan 8.250 nan 0.000 0.446 66 E N -0.246 119.961 120.200 0.012 0.000 2.463 66 E HA -0.006 4.346 4.350 0.003 0.000 0.191 66 E C 0.973 177.581 176.600 0.013 0.000 1.083 66 E CA 0.398 56.806 56.400 0.013 0.000 0.872 66 E CB 0.496 30.204 29.700 0.013 0.000 0.966 66 E HN 0.082 nan 8.360 nan 0.000 0.491 67 K N 0.222 120.629 120.400 0.011 0.000 2.412 67 K HA 0.344 4.665 4.320 0.003 0.000 0.202 67 K C -0.101 176.502 176.600 0.005 0.000 1.102 67 K CA 0.094 56.386 56.287 0.010 0.000 1.027 67 K CB 1.156 33.662 32.500 0.010 0.000 0.931 67 K HN 0.190 nan 8.250 nan 0.000 0.557 68 I N 1.906 122.477 120.570 0.001 0.000 2.534 68 I HA 0.192 4.364 4.170 0.003 0.000 0.288 68 I C -0.724 175.394 176.117 0.002 0.000 1.077 68 I CA -0.729 60.568 61.300 -0.005 0.000 1.051 68 I CB 2.275 40.261 38.000 -0.022 0.000 1.234 68 I HN -0.176 nan 8.210 nan 0.000 0.425 69 Q N 4.811 124.618 119.800 0.012 0.000 2.235 69 Q HA 0.725 5.067 4.340 0.003 0.000 0.256 69 Q C -1.129 174.892 176.000 0.036 0.000 0.951 69 Q CA -0.990 54.830 55.803 0.028 0.000 0.890 69 Q CB 3.059 31.821 28.738 0.040 0.000 1.279 69 Q HN 0.393 nan 8.270 nan 0.000 0.444 70 V N 2.091 122.044 119.914 0.066 0.000 2.483 70 V HA 0.497 4.618 4.120 0.003 0.000 0.297 70 V C -0.513 175.745 176.094 0.272 0.000 1.027 70 V CA -0.828 61.538 62.300 0.111 0.000 0.855 70 V CB 1.501 33.324 31.823 0.000 0.000 0.995 70 V HN 0.678 nan 8.190 nan 0.000 0.424 71 R N 3.518 124.152 120.500 0.223 0.000 2.534 71 R HA 0.594 4.935 4.340 0.003 0.000 0.301 71 R C -1.253 175.037 176.300 -0.017 0.000 0.961 71 R CA -0.967 55.200 56.100 0.113 0.000 0.871 71 R CB 2.525 32.858 30.300 0.055 0.000 1.170 71 R HN 0.568 nan 8.270 nan 0.000 0.446 72 L N 2.893 123.888 121.223 -0.379 0.000 2.295 72 L HA 0.538 4.880 4.340 0.003 0.000 0.288 72 L C -0.859 175.886 176.870 -0.208 0.000 1.079 72 L CA 0.402 54.962 54.840 -0.467 0.000 0.830 72 L CB 0.621 42.172 42.059 -0.847 0.000 1.200 72 L HN 0.838 nan 8.230 nan 0.000 0.438 73 A N 4.094 126.852 122.820 -0.104 0.000 2.606 73 A HA 0.606 4.928 4.320 0.003 0.000 0.293 73 A C -1.338 176.226 177.584 -0.034 0.000 1.082 73 A CA -0.841 51.164 52.037 -0.053 0.000 0.685 73 A CB 1.167 20.157 19.000 -0.015 0.000 1.284 73 A HN 0.642 nan 8.150 nan 0.000 0.408 74 N N 0.415 119.101 118.700 -0.023 0.000 2.430 74 N HA 0.527 5.268 4.740 0.003 0.000 0.292 74 N C 0.995 176.502 175.510 -0.006 0.000 1.051 74 N CA 1.074 54.113 53.050 -0.020 0.000 0.917 74 N CB 1.334 39.807 38.487 -0.022 0.000 1.164 74 N HN 1.718 nan 8.380 nan 0.000 0.484 75 G N 2.370 111.161 108.800 -0.016 0.000 2.648 75 G HA2 -0.349 3.612 3.960 0.003 0.000 0.357 75 G HA3 -0.349 3.612 3.960 0.003 0.000 0.357 75 G C 0.923 175.838 174.900 0.024 0.000 1.342 75 G CA 0.929 46.020 45.100 -0.015 0.000 0.978 75 G HN 0.661 nan 8.290 nan 0.000 0.532 76 L N 1.357 122.618 121.223 0.063 0.000 2.450 76 L HA 0.021 4.362 4.340 0.003 0.000 0.224 76 L C 3.357 180.372 176.870 0.243 0.000 1.149 76 L CA 1.198 56.154 54.840 0.194 0.000 0.816 76 L CB -0.895 41.316 42.059 0.253 0.000 0.932 76 L HN 0.675 nan 8.230 nan 0.000 0.449 77 A N 0.965 123.854 122.820 0.115 0.000 1.917 77 A HA -0.272 4.049 4.320 0.003 0.000 0.219 77 A C 2.624 180.280 177.584 0.119 0.000 1.182 77 A CA 1.786 53.873 52.037 0.082 0.000 0.633 77 A CB -0.649 18.369 19.000 0.031 0.000 0.819 77 A HN 0.430 nan 8.150 nan 0.000 0.448 78 A N -0.997 121.897 122.820 0.123 0.000 2.117 78 A HA 0.061 4.383 4.320 0.003 0.000 0.224 78 A C 0.871 178.604 177.584 0.249 0.000 1.167 78 A CA 1.572 53.687 52.037 0.129 0.000 0.664 78 A CB -0.887 18.153 19.000 0.067 0.000 0.811 78 A HN 1.290 nan 8.150 nan 0.000 0.470 79 F N -3.393 116.556 119.950 -0.002 0.000 2.643 79 F HA 0.808 5.336 4.527 0.002 0.000 0.314 79 F C -0.759 175.045 175.800 0.008 0.000 1.096 79 F CA -1.479 56.524 58.000 0.005 0.000 0.953 79 F CB 1.292 40.297 39.000 0.009 0.000 1.345 79 F HN -0.107 nan 8.300 nan 0.000 0.468 80 E N 0.738 120.767 120.200 -0.285 0.000 2.339 80 E HA 0.205 4.556 4.350 0.003 0.000 0.262 80 E C -0.231 176.138 176.600 -0.386 0.000 0.934 80 E CA -0.695 55.473 56.400 -0.387 0.000 0.802 80 E CB 1.635 31.242 29.700 -0.154 0.000 1.275 80 E HN 0.742 nan 8.360 nan 0.000 0.427 81 E N 0.285 120.306 120.200 -0.299 0.000 2.478 81 E HA -0.087 4.264 4.350 0.003 0.000 0.198 81 E C 1.380 177.942 176.600 -0.064 0.000 1.046 81 E CA 0.662 56.948 56.400 -0.190 0.000 0.870 81 E CB 0.143 29.762 29.700 -0.136 0.000 0.818 81 E HN 0.470 nan 8.360 nan 0.000 0.527 82 T N 0.509 115.030 114.554 -0.055 0.000 3.014 82 T HA -0.085 4.266 4.350 0.003 0.000 0.263 82 T C 1.332 176.048 174.700 0.027 0.000 1.078 82 T CA 0.725 62.819 62.100 -0.009 0.000 1.135 82 T CB 0.059 68.919 68.868 -0.013 0.000 0.895 82 T HN -0.030 nan 8.240 nan 0.000 0.480 83 D N 1.019 121.451 120.400 0.054 0.000 2.263 83 D HA -0.069 4.573 4.640 0.003 0.000 0.208 83 D C 0.767 177.140 176.300 0.123 0.000 0.971 83 D CA 0.756 54.821 54.000 0.108 0.000 0.867 83 D CB -0.131 40.787 40.800 0.196 0.000 0.929 83 D HN 0.487 nan 8.370 nan 0.000 0.492 84 Q N -0.256 119.620 119.800 0.127 0.000 2.459 84 Q HA -0.168 4.174 4.340 0.003 0.000 0.314 84 Q C -0.995 175.085 176.000 0.132 0.000 1.432 84 Q CA 0.046 55.916 55.803 0.112 0.000 0.823 84 Q CB -1.468 27.311 28.738 0.069 0.000 1.124 84 Q HN 0.115 nan 8.270 nan 0.000 0.392 85 V N 1.457 121.497 119.914 0.210 0.000 2.488 85 V HA 0.071 4.192 4.120 0.003 0.000 0.277 85 V C 1.512 177.673 176.094 0.111 0.000 1.046 85 V CA 1.087 63.472 62.300 0.142 0.000 0.986 85 V CB 1.616 33.501 31.823 0.104 0.000 0.989 85 V HN 0.622 nan 8.190 nan 0.000 0.475 86 S N 4.743 120.479 115.700 0.061 0.000 2.441 86 S HA 0.131 4.602 4.470 0.003 0.000 0.224 86 S C 0.383 175.004 174.600 0.035 0.000 1.043 86 S CA 0.127 58.360 58.200 0.055 0.000 0.948 86 S CB 0.407 63.636 63.200 0.047 0.000 0.810 86 S HN 0.424 nan 8.310 nan 0.000 0.504 87 V N 2.052 121.967 119.914 0.002 0.000 2.588 87 V HA 0.553 4.675 4.120 0.003 0.000 0.304 87 V C -0.908 175.145 176.094 -0.069 0.000 1.042 87 V CA -0.817 61.474 62.300 -0.014 0.000 0.877 87 V CB 1.701 33.526 31.823 0.003 0.000 0.996 87 V HN 0.398 nan 8.190 nan 0.000 0.425 88 I N 3.864 124.384 120.570 -0.084 0.000 2.406 88 I HA 0.507 4.678 4.170 0.003 0.000 0.290 88 I C 0.259 176.315 176.117 -0.102 0.000 0.999 88 I CA -0.384 60.833 61.300 -0.138 0.000 1.124 88 I CB 2.279 40.164 38.000 -0.193 0.000 1.289 88 I HN 0.712 nan 8.210 nan 0.000 0.441 89 T N 4.521 119.019 114.554 -0.094 0.000 2.867 89 T HA 0.734 5.085 4.350 0.003 0.000 0.282 89 T C -0.365 174.282 174.700 -0.088 0.000 1.000 89 T CA -0.615 61.442 62.100 -0.072 0.000 1.042 89 T CB 1.560 70.403 68.868 -0.042 0.000 0.973 89 T HN 0.399 nan 8.240 nan 0.000 0.465 90 I N 2.066 122.585 120.570 -0.086 0.000 2.521 90 I HA 0.548 4.720 4.170 0.003 0.000 0.277 90 I C -0.110 175.967 176.117 -0.066 0.000 1.054 90 I CA -0.988 60.260 61.300 -0.087 0.000 1.117 90 I CB 1.014 38.945 38.000 -0.115 0.000 1.217 90 I HN 0.894 nan 8.210 nan 0.000 0.469 91 A N 3.589 126.380 122.820 -0.049 0.000 2.355 91 A HA 0.843 5.164 4.320 0.003 0.000 0.324 91 A C 0.685 178.255 177.584 -0.023 0.000 1.117 91 A CA -0.098 51.919 52.037 -0.033 0.000 0.785 91 A CB 1.474 20.456 19.000 -0.031 0.000 1.254 91 A HN 1.136 nan 8.150 nan 0.000 0.453 92 G N 0.212 109.009 108.800 -0.006 0.000 2.204 92 G HA2 -0.127 3.835 3.960 0.003 0.000 0.244 92 G HA3 -0.127 3.835 3.960 0.003 0.000 0.244 92 G C -0.229 174.681 174.900 0.016 0.000 1.062 92 G CA 0.635 45.742 45.100 0.011 0.000 0.798 92 G HN 0.806 nan 8.290 nan 0.000 0.496 93 M N -0.703 118.902 119.600 0.009 0.000 2.667 93 M HA 0.625 5.107 4.480 0.003 0.000 0.286 93 M C 0.914 177.211 176.300 -0.005 0.000 1.270 93 M CA -0.358 54.938 55.300 -0.007 0.000 0.826 93 M CB 1.812 34.390 32.600 -0.037 0.000 1.743 93 M HN 0.362 nan 8.290 nan 0.000 0.460 94 G N -0.125 108.666 108.800 -0.016 0.000 2.491 94 G HA2 0.318 4.279 3.960 0.003 0.000 0.238 94 G HA3 0.318 4.279 3.960 0.003 0.000 0.238 94 G C 0.846 175.721 174.900 -0.042 0.000 1.277 94 G CA 0.071 45.159 45.100 -0.021 0.000 0.851 94 G HN 0.958 nan 8.290 nan 0.000 0.573 95 G N 0.944 109.724 108.800 -0.033 0.000 2.529 95 G HA2 -0.261 3.701 3.960 0.003 0.000 0.219 95 G HA3 -0.261 3.701 3.960 0.003 0.000 0.219 95 G C 1.768 176.615 174.900 -0.088 0.000 1.177 95 G CA 0.763 45.834 45.100 -0.048 0.000 0.773 95 G HN 0.590 nan 8.290 nan 0.000 0.573 96 R N -0.624 119.834 120.500 -0.070 0.000 2.148 96 R HA 0.061 4.402 4.340 0.003 0.000 0.223 96 R C 2.474 178.695 176.300 -0.131 0.000 1.088 96 R CA 0.831 56.875 56.100 -0.093 0.000 0.985 96 R CB -0.276 29.995 30.300 -0.049 0.000 0.880 96 R HN 0.415 nan 8.270 nan 0.000 0.451 97 L N 0.848 122.005 121.223 -0.110 0.000 2.109 97 L HA -0.080 4.261 4.340 0.003 0.000 0.207 97 L C 1.827 178.590 176.870 -0.178 0.000 1.086 97 L CA 1.523 56.290 54.840 -0.121 0.000 0.760 97 L CB -0.180 41.830 42.059 -0.082 0.000 0.910 97 L HN 0.089 nan 8.230 nan 0.000 0.437 98 I N -0.151 120.307 120.570 -0.187 0.000 2.179 98 I HA -0.316 3.855 4.170 0.003 0.000 0.242 98 I C 2.636 178.509 176.117 -0.407 0.000 1.088 98 I CA 1.236 62.391 61.300 -0.240 0.000 1.357 98 I CB -0.812 37.070 38.000 -0.196 0.000 1.051 98 I HN 0.403 nan 8.210 nan 0.000 0.409 99 A N 1.119 123.645 122.820 -0.489 0.000 1.851 99 A HA -0.262 4.060 4.320 0.003 0.000 0.216 99 A C 2.363 179.463 177.584 -0.807 0.000 1.195 99 A CA 1.914 53.400 52.037 -0.917 0.000 0.622 99 A CB -0.775 17.771 19.000 -0.758 0.000 0.831 99 A HN 0.309 nan 8.150 nan 0.000 0.444 100 R N -0.720 119.529 120.500 -0.420 0.000 2.119 100 R HA -0.175 4.167 4.340 0.003 0.000 0.246 100 R C 2.014 178.173 176.300 -0.234 0.000 1.146 100 R CA 1.907 57.857 56.100 -0.249 0.000 0.962 100 R CB -0.592 29.624 30.300 -0.140 0.000 0.863 100 R HN 0.624 nan 8.270 nan 0.000 0.442 101 I N 0.409 120.828 120.570 -0.252 0.000 2.163 101 I HA -0.289 3.882 4.170 0.003 0.000 0.240 101 I C 2.185 178.189 176.117 -0.188 0.000 1.081 101 I CA 1.268 62.460 61.300 -0.180 0.000 1.353 101 I CB -0.191 37.716 38.000 -0.155 0.000 1.054 101 I HN 0.139 nan 8.210 nan 0.000 0.407 102 L N 0.250 121.270 121.223 -0.339 0.000 2.042 102 L HA -0.263 4.079 4.340 0.003 0.000 0.210 102 L C 2.568 179.357 176.870 -0.134 0.000 1.076 102 L CA 1.561 56.200 54.840 -0.336 0.000 0.749 102 L CB -0.684 40.941 42.059 -0.722 0.000 0.893 102 L HN 0.306 nan 8.230 nan 0.000 0.432 103 E N 1.138 121.174 120.200 -0.274 0.000 2.033 103 E HA -0.269 4.083 4.350 0.003 0.000 0.199 103 E C 1.799 178.467 176.600 0.114 0.000 1.011 103 E CA 1.786 58.247 56.400 0.103 0.000 0.815 103 E CB -0.092 29.610 29.700 0.003 0.000 0.755 103 E HN 0.427 nan 8.360 nan 0.000 0.451 104 E N -1.392 118.824 120.200 0.027 0.000 2.511 104 E HA 0.067 4.419 4.350 0.003 0.000 0.196 104 E C 0.633 177.269 176.600 0.060 0.000 1.066 104 E CA 0.489 56.915 56.400 0.043 0.000 0.871 104 E CB 0.357 30.063 29.700 0.010 0.000 0.863 104 E HN 0.389 nan 8.360 nan 0.000 0.520 105 G N 0.043 108.894 108.800 0.084 0.000 4.385 105 G HA2 -0.018 3.944 3.960 0.003 0.000 0.283 105 G HA3 -0.018 3.944 3.960 0.003 0.000 0.283 105 G C 0.816 175.810 174.900 0.156 0.000 1.020 105 G CA -0.367 44.797 45.100 0.106 0.000 0.790 105 G HN 0.087 nan 8.290 nan 0.000 0.420 106 L N 1.929 123.269 121.223 0.195 0.000 2.051 106 L HA 0.004 4.345 4.340 0.003 0.000 0.214 106 L C 2.546 179.546 176.870 0.216 0.000 1.076 106 L CA 2.805 57.809 54.840 0.274 0.000 0.758 106 L CB -0.887 41.363 42.059 0.318 0.000 0.890 106 L HN 0.190 nan 8.230 nan 0.000 0.433 107 G N -0.260 108.626 108.800 0.144 0.000 2.703 107 G HA2 -0.388 3.574 3.960 0.003 0.000 0.222 107 G HA3 -0.388 3.574 3.960 0.003 0.000 0.222 107 G C 1.600 176.552 174.900 0.087 0.000 1.183 107 G CA 1.178 46.333 45.100 0.091 0.000 0.775 107 G HN 0.444 nan 8.290 nan 0.000 0.615 108 K N 0.148 120.603 120.400 0.092 0.000 2.442 108 K HA 0.119 4.441 4.320 0.003 0.000 0.198 108 K C 2.376 179.078 176.600 0.169 0.000 1.042 108 K CA 0.360 56.670 56.287 0.039 0.000 0.958 108 K CB -0.089 32.409 32.500 -0.003 0.000 0.766 108 K HN 0.394 nan 8.250 nan 0.000 0.474 109 L N 0.088 121.450 121.223 0.232 0.000 2.418 109 L HA 0.032 4.374 4.340 0.003 0.000 0.218 109 L C 2.384 179.389 176.870 0.225 0.000 1.125 109 L CA 0.207 55.224 54.840 0.295 0.000 0.835 109 L CB -0.460 41.843 42.059 0.407 0.000 0.953 109 L HN 0.025 nan 8.230 nan 0.000 0.454 110 A N 0.849 123.757 122.820 0.146 0.000 1.958 110 A HA -0.208 4.113 4.320 0.003 0.000 0.221 110 A C 1.479 179.115 177.584 0.087 0.000 1.178 110 A CA 1.885 53.974 52.037 0.087 0.000 0.642 110 A CB -0.426 18.605 19.000 0.051 0.000 0.816 110 A HN 0.502 nan 8.150 nan 0.000 0.453 111 N N -0.510 118.253 118.700 0.105 0.000 2.380 111 N HA 0.249 4.991 4.740 0.003 0.000 0.255 111 N C -0.945 174.641 175.510 0.127 0.000 1.158 111 N CA 0.101 53.209 53.050 0.096 0.000 0.878 111 N CB 0.993 39.525 38.487 0.074 0.000 1.138 111 N HN 0.157 nan 8.380 nan 0.000 0.509 112 V N 1.001 121.006 119.914 0.152 0.000 2.357 112 V HA 0.148 4.269 4.120 0.003 0.000 0.284 112 V C 1.139 177.309 176.094 0.127 0.000 1.018 112 V CA -0.521 61.871 62.300 0.152 0.000 0.841 112 V CB 1.914 33.849 31.823 0.187 0.000 0.991 112 V HN 0.141 nan 8.190 nan 0.000 0.437 113 E N 3.519 123.776 120.200 0.095 0.000 2.017 113 E HA -0.083 4.269 4.350 0.003 0.000 0.193 113 E C 1.099 177.752 176.600 0.088 0.000 0.997 113 E CA 1.042 57.491 56.400 0.082 0.000 0.804 113 E CB 0.312 30.050 29.700 0.063 0.000 0.757 113 E HN 0.497 nan 8.360 nan 0.000 0.448 114 R N -0.006 120.536 120.500 0.071 0.000 2.795 114 R HA 0.419 4.761 4.340 0.003 0.000 0.275 114 R C -1.803 174.511 176.300 0.024 0.000 0.981 114 R CA -0.728 55.404 56.100 0.053 0.000 0.917 114 R CB 1.212 31.536 30.300 0.040 0.000 1.202 114 R HN -0.022 nan 8.270 nan 0.000 0.469 115 L N 4.676 125.898 121.223 -0.002 0.000 2.454 115 L HA 0.454 4.796 4.340 0.003 0.000 0.258 115 L C -0.899 175.917 176.870 -0.089 0.000 1.025 115 L CA -0.080 54.729 54.840 -0.051 0.000 0.901 115 L CB 1.429 43.444 42.059 -0.073 0.000 1.210 115 L HN 0.517 nan 8.230 nan 0.000 0.457 116 I N 4.327 124.847 120.570 -0.083 0.000 2.352 116 I HA 0.306 4.477 4.170 0.003 0.000 0.290 116 I C -0.453 175.604 176.117 -0.099 0.000 1.036 116 I CA -0.004 61.231 61.300 -0.107 0.000 1.336 116 I CB 0.433 38.404 38.000 -0.047 0.000 1.407 116 I HN 0.280 nan 8.210 nan 0.000 0.497 117 L N 6.839 127.993 121.223 -0.115 0.000 2.404 117 L HA 0.414 4.756 4.340 0.003 0.000 0.272 117 L C -0.407 176.431 176.870 -0.054 0.000 0.980 117 L CA -0.545 54.241 54.840 -0.090 0.000 0.836 117 L CB 1.712 43.709 42.059 -0.104 0.000 1.238 117 L HN 0.578 nan 8.230 nan 0.000 0.408 118 Q N 6.141 125.925 119.800 -0.026 0.000 2.466 118 Q HA 0.365 4.707 4.340 0.003 0.000 0.242 118 Q C -2.564 173.455 176.000 0.032 0.000 1.046 118 Q CA -1.661 54.154 55.803 0.020 0.000 0.841 118 Q CB 1.807 30.559 28.738 0.023 0.000 1.193 118 Q HN 0.284 nan 8.270 nan 0.000 0.508 119 P HA 0.165 nan 4.420 nan 0.000 0.274 119 P C -0.066 177.284 177.300 0.082 0.000 1.246 119 P CA -0.228 62.892 63.100 0.032 0.000 0.795 119 P CB 1.052 32.762 31.700 0.017 0.000 1.006 120 N N 0.058 118.797 118.700 0.065 0.000 2.432 120 N HA 0.015 4.757 4.740 0.003 0.000 0.174 120 N C 0.663 176.183 175.510 0.016 0.000 1.037 120 N CA 0.560 53.660 53.050 0.082 0.000 0.892 120 N CB 0.075 38.609 38.487 0.078 0.000 1.049 120 N HN 0.668 nan 8.380 nan 0.000 0.442 121 N N -1.673 117.031 118.700 0.007 0.000 3.344 121 N HA 0.314 5.055 4.740 0.003 0.000 0.296 121 N C -1.007 174.503 175.510 0.001 0.000 1.571 121 N CA -0.623 52.421 53.050 -0.011 0.000 0.844 121 N CB 1.279 39.755 38.487 -0.018 0.000 1.718 121 N HN -0.370 nan 8.380 nan 0.000 0.589 122 R N -0.387 120.114 120.500 0.002 0.000 3.516 122 R HA -0.175 4.167 4.340 0.003 0.000 0.271 122 R C -0.151 176.163 176.300 0.023 0.000 1.098 122 R CA 0.867 56.974 56.100 0.011 0.000 0.732 122 R CB -2.052 28.248 30.300 0.001 0.000 1.152 122 R HN 0.783 nan 8.270 nan 0.000 0.455 123 E N 0.826 121.049 120.200 0.040 0.000 2.058 123 E HA -0.201 4.151 4.350 0.003 0.000 0.194 123 E C 1.593 178.232 176.600 0.065 0.000 0.997 123 E CA 1.901 58.338 56.400 0.061 0.000 0.801 123 E CB -0.130 29.628 29.700 0.096 0.000 0.746 123 E HN 0.624 nan 8.360 nan 0.000 0.450 124 D N 1.350 121.784 120.400 0.057 0.000 2.156 124 D HA -0.263 4.378 4.640 0.003 0.000 0.190 124 D C 1.342 177.680 176.300 0.064 0.000 0.998 124 D CA 1.722 55.749 54.000 0.044 0.000 0.842 124 D CB -0.942 39.860 40.800 0.002 0.000 0.974 124 D HN 0.036 nan 8.370 nan 0.000 0.447 125 D N -0.042 120.393 120.400 0.058 0.000 2.200 125 D HA -0.189 4.452 4.640 0.003 0.000 0.192 125 D C 2.162 178.534 176.300 0.120 0.000 1.008 125 D CA 1.050 55.099 54.000 0.081 0.000 0.872 125 D CB -0.385 40.449 40.800 0.056 0.000 0.923 125 D HN 0.208 nan 8.370 nan 0.000 0.447 126 L N 0.953 122.226 121.223 0.084 0.000 2.083 126 L HA -0.122 4.220 4.340 0.003 0.000 0.209 126 L C 2.349 179.335 176.870 0.194 0.000 1.083 126 L CA 1.528 56.425 54.840 0.096 0.000 0.752 126 L CB -0.191 41.878 42.059 0.017 0.000 0.899 126 L HN -0.120 nan 8.230 nan 0.000 0.433 127 R N -0.664 119.927 120.500 0.151 0.000 2.062 127 R HA -0.083 4.258 4.340 0.003 0.000 0.231 127 R C 2.260 178.666 176.300 0.176 0.000 1.136 127 R CA 1.828 58.022 56.100 0.157 0.000 0.948 127 R CB -0.481 29.890 30.300 0.119 0.000 0.845 127 R HN 0.354 nan 8.270 nan 0.000 0.430 128 I N -0.445 120.218 120.570 0.156 0.000 2.068 128 I HA -0.379 3.793 4.170 0.003 0.000 0.238 128 I C 2.308 178.554 176.117 0.215 0.000 1.046 128 I CA 1.864 63.254 61.300 0.150 0.000 1.306 128 I CB -0.526 37.549 38.000 0.125 0.000 1.023 128 I HN 0.345 nan 8.210 nan 0.000 0.399 129 W N 1.387 122.749 121.300 0.104 0.000 2.302 129 W HA -0.284 4.378 4.660 0.002 0.000 0.320 129 W C 2.400 179.051 176.519 0.219 0.000 1.241 129 W CA 1.802 59.236 57.345 0.150 0.000 1.264 129 W CB -0.359 29.109 29.460 0.012 0.000 1.154 129 W HN 0.037 nan 8.180 nan 0.000 0.483 130 L N -0.006 121.521 121.223 0.507 0.000 2.141 130 L HA -0.223 4.119 4.340 0.003 0.000 0.209 130 L C 2.678 179.700 176.870 0.253 0.000 1.094 130 L CA 1.861 56.969 54.840 0.446 0.000 0.763 130 L CB -0.785 41.486 42.059 0.354 0.000 0.908 130 L HN 0.199 nan 8.230 nan 0.000 0.437 131 Q N -0.051 119.849 119.800 0.166 0.000 1.994 131 Q HA -0.213 4.129 4.340 0.003 0.000 0.198 131 Q C 1.279 177.281 176.000 0.003 0.000 0.976 131 Q CA 1.638 57.497 55.803 0.093 0.000 0.828 131 Q CB 0.059 28.841 28.738 0.074 0.000 0.894 131 Q HN 0.327 nan 8.270 nan 0.000 0.432 132 D N -0.182 120.189 120.400 -0.047 0.000 2.411 132 D HA -0.132 4.510 4.640 0.003 0.000 0.226 132 D C 0.190 176.196 176.300 -0.490 0.000 0.988 132 D CA 0.929 54.801 54.000 -0.214 0.000 0.938 132 D CB 0.024 40.705 40.800 -0.199 0.000 0.883 132 D HN 0.442 nan 8.370 nan 0.000 0.525 133 H N -1.815 117.063 119.070 -0.321 0.000 2.985 133 H HA 0.265 4.823 4.556 0.002 0.000 0.246 133 H C 0.903 176.080 175.328 -0.252 0.000 1.181 133 H CA 0.243 56.072 56.048 -0.365 0.000 0.972 133 H CB 0.989 30.261 29.762 -0.816 0.000 2.016 133 H HN 0.082 nan 8.280 nan 0.000 0.672 134 G N 1.348 110.059 108.800 -0.149 0.000 2.212 134 G HA2 -0.264 3.697 3.960 0.003 0.000 0.255 134 G HA3 -0.264 3.697 3.960 0.003 0.000 0.255 134 G C -0.517 174.113 174.900 -0.450 0.000 1.062 134 G CA -0.054 44.884 45.100 -0.270 0.000 0.815 134 G HN 0.194 nan 8.290 nan 0.000 0.497 135 F N -0.200 119.754 119.950 0.006 0.000 2.532 135 F HA 0.672 5.200 4.527 0.002 0.000 0.321 135 F C 0.398 176.231 175.800 0.055 0.000 1.089 135 F CA -0.790 57.242 58.000 0.053 0.000 0.926 135 F CB 1.990 41.057 39.000 0.111 0.000 1.168 135 F HN 0.354 nan 8.300 nan 0.000 0.459 136 Q N 2.286 122.232 119.800 0.245 0.000 2.365 136 Q HA 0.704 5.046 4.340 0.003 0.000 0.269 136 Q C -1.344 174.756 176.000 0.166 0.000 1.061 136 Q CA -0.860 55.048 55.803 0.175 0.000 0.816 136 Q CB 2.507 31.318 28.738 0.121 0.000 1.325 136 Q HN 0.638 nan 8.270 nan 0.000 0.446 137 I N 3.153 123.817 120.570 0.157 0.000 2.416 137 I HA 0.031 4.203 4.170 0.003 0.000 0.288 137 I C 1.112 177.278 176.117 0.081 0.000 1.051 137 I CA -0.469 60.890 61.300 0.099 0.000 1.375 137 I CB 1.362 39.440 38.000 0.130 0.000 1.407 137 I HN 0.779 nan 8.210 nan 0.000 0.516 138 V N 3.545 123.398 119.914 -0.102 0.000 3.263 138 V HA 0.527 4.649 4.120 0.003 0.000 0.248 138 V C 0.658 176.250 176.094 -0.837 0.000 1.145 138 V CA 0.642 62.842 62.300 -0.168 0.000 1.107 138 V CB 0.310 32.103 31.823 -0.051 0.000 0.797 138 V HN 0.739 nan 8.190 nan 0.000 0.467 139 A N -0.295 121.973 122.820 -0.921 0.000 2.547 139 A HA 0.816 5.137 4.320 0.003 0.000 0.297 139 A C -1.004 176.177 177.584 -0.672 0.000 1.056 139 A CA -0.566 50.876 52.037 -0.993 0.000 0.688 139 A CB 1.608 20.384 19.000 -0.374 0.000 1.282 139 A HN 0.418 nan 8.150 nan 0.000 0.400 140 E N 0.681 120.657 120.200 -0.374 0.000 2.278 140 E HA 0.583 4.935 4.350 0.003 0.000 0.272 140 E C -1.225 175.452 176.600 0.128 0.000 0.890 140 E CA -0.454 55.903 56.400 -0.071 0.000 0.770 140 E CB 2.359 32.129 29.700 0.116 0.000 1.212 140 E HN 0.516 nan 8.360 nan 0.000 0.415 141 S N 1.911 117.711 115.700 0.167 0.000 2.600 141 S HA 0.657 5.128 4.470 0.003 0.000 0.300 141 S C -0.886 173.857 174.600 0.238 0.000 1.087 141 S CA -0.602 57.749 58.200 0.252 0.000 0.965 141 S CB 1.366 64.770 63.200 0.340 0.000 1.089 141 S HN 0.501 nan 8.310 nan 0.000 0.496 142 I N 2.613 123.335 120.570 0.255 0.000 2.785 142 I HA 0.772 4.944 4.170 0.003 0.000 0.302 142 I C -1.735 174.526 176.117 0.239 0.000 1.069 142 I CA -1.003 60.458 61.300 0.270 0.000 1.045 142 I CB 1.486 39.683 38.000 0.328 0.000 1.236 142 I HN 0.746 nan 8.210 nan 0.000 0.429 143 L N 3.264 124.631 121.223 0.239 0.000 2.671 143 L HA 0.689 5.031 4.340 0.003 0.000 0.259 143 L C -1.766 175.172 176.870 0.113 0.000 1.021 143 L CA -0.694 54.249 54.840 0.171 0.000 0.871 143 L CB 1.895 44.036 42.059 0.136 0.000 1.472 143 L HN 0.673 nan 8.230 nan 0.000 0.410 144 E N 1.007 121.191 120.200 -0.027 0.000 2.179 144 E HA 0.553 4.904 4.350 0.003 0.000 0.275 144 E C -1.356 175.193 176.600 -0.086 0.000 0.945 144 E CA -0.245 56.004 56.400 -0.252 0.000 0.792 144 E CB 1.774 31.260 29.700 -0.357 0.000 1.125 144 E HN 0.702 nan 8.360 nan 0.000 0.397 145 E N 3.198 123.368 120.200 -0.050 0.000 2.294 145 E HA 0.466 4.818 4.350 0.003 0.000 0.272 145 E C -1.313 175.276 176.600 -0.017 0.000 0.896 145 E CA -0.101 56.301 56.400 0.004 0.000 0.802 145 E CB 1.185 30.920 29.700 0.058 0.000 1.267 145 E HN 0.849 nan 8.360 nan 0.000 0.406 146 A N 3.333 126.116 122.820 -0.061 0.000 2.739 146 A HA -0.157 4.164 4.320 0.003 0.000 0.296 146 A C 1.178 178.721 177.584 -0.068 0.000 1.488 146 A CA 1.679 53.686 52.037 -0.049 0.000 0.746 146 A CB -2.284 16.706 19.000 -0.017 0.000 1.047 146 A HN 1.652 nan 8.150 nan 0.000 0.477 147 G N -1.800 106.919 108.800 -0.136 0.000 2.729 147 G HA2 -0.238 3.723 3.960 0.003 0.000 0.216 147 G HA3 -0.238 3.723 3.960 0.003 0.000 0.216 147 G C 0.316 175.059 174.900 -0.263 0.000 1.252 147 G CA 0.890 45.897 45.100 -0.156 0.000 0.751 147 G HN 1.285 nan 8.290 nan 0.000 0.527 148 K N 0.859 121.130 120.400 -0.215 0.000 2.237 148 K HA 0.648 4.970 4.320 0.003 0.000 0.270 148 K C -0.222 176.017 176.600 -0.602 0.000 1.015 148 K CA -0.227 55.861 56.287 -0.332 0.000 0.949 148 K CB 0.261 32.609 32.500 -0.253 0.000 0.976 148 K HN 0.191 nan 8.250 nan 0.000 0.472 149 F N 2.005 121.645 119.950 -0.516 0.000 2.397 149 F HA 0.360 4.889 4.527 0.002 0.000 0.331 149 F C -0.397 174.985 175.800 -0.697 0.000 1.090 149 F CA -0.197 57.542 58.000 -0.435 0.000 1.065 149 F CB 0.847 39.651 39.000 -0.328 0.000 1.184 149 F HN 0.321 nan 8.300 nan 0.000 0.499 150 Y N 0.655 121.043 120.300 0.147 0.000 2.301 150 Y HA 0.246 4.797 4.550 0.002 0.000 0.325 150 Y C -0.488 175.478 175.900 0.110 0.000 1.103 150 Y CA -1.114 57.039 58.100 0.089 0.000 1.182 150 Y CB 1.171 39.658 38.460 0.045 0.000 1.139 150 Y HN 0.526 nan 8.280 nan 0.000 0.443 151 E N 3.802 124.133 120.200 0.219 0.000 2.338 151 E HA 0.461 4.813 4.350 0.003 0.000 0.272 151 E C -0.708 175.986 176.600 0.155 0.000 1.029 151 E CA -0.131 56.383 56.400 0.190 0.000 0.872 151 E CB 1.153 30.952 29.700 0.165 0.000 1.015 151 E HN 0.473 nan 8.360 nan 0.000 0.417 152 I N 3.981 124.625 120.570 0.124 0.000 2.406 152 I HA 0.207 4.378 4.170 0.003 0.000 0.290 152 I C -1.108 174.970 176.117 -0.066 0.000 0.999 152 I CA -0.934 60.389 61.300 0.037 0.000 1.124 152 I CB 1.018 39.061 38.000 0.071 0.000 1.289 152 I HN 0.212 nan 8.210 nan 0.000 0.441 153 L N 7.498 128.653 121.223 -0.114 0.000 2.305 153 L HA 0.458 4.799 4.340 0.003 0.000 0.284 153 L C -0.179 176.525 176.870 -0.277 0.000 1.013 153 L CA -0.563 54.180 54.840 -0.161 0.000 0.819 153 L CB 1.656 43.677 42.059 -0.063 0.000 1.227 153 L HN 0.212 nan 8.230 nan 0.000 0.417 154 V N 4.537 124.196 119.914 -0.425 0.000 2.439 154 V HA 0.701 4.822 4.120 0.003 0.000 0.282 154 V C -0.006 175.959 176.094 -0.216 0.000 1.039 154 V CA -0.601 61.453 62.300 -0.411 0.000 0.913 154 V CB 1.866 33.289 31.823 -0.666 0.000 0.983 154 V HN 0.471 nan 8.190 nan 0.000 0.460 155 V N 4.138 123.988 119.914 -0.107 0.000 3.007 155 V HA 0.624 4.746 4.120 0.003 0.000 0.311 155 V C -0.487 175.657 176.094 0.084 0.000 1.120 155 V CA -0.602 61.703 62.300 0.008 0.000 0.980 155 V CB 2.438 34.274 31.823 0.022 0.000 1.033 155 V HN 0.985 nan 8.190 nan 0.000 0.429 156 E N 0.713 121.010 120.200 0.161 0.000 2.459 156 E HA 0.756 5.108 4.350 0.003 0.000 0.275 156 E C -0.671 176.068 176.600 0.231 0.000 0.987 156 E CA -0.894 55.619 56.400 0.188 0.000 0.828 156 E CB 1.874 31.637 29.700 0.105 0.000 1.428 156 E HN 0.944 nan 8.360 nan 0.000 0.457 157 A N 0.615 123.509 122.820 0.123 0.000 2.545 157 A HA 0.491 4.813 4.320 0.003 0.000 0.253 157 A C 0.362 177.931 177.584 -0.026 0.000 1.074 157 A CA 1.356 53.374 52.037 -0.032 0.000 0.760 157 A CB -0.756 18.225 19.000 -0.032 0.000 1.005 157 A HN 0.624 nan 8.150 nan 0.000 0.506 158 G N 1.362 110.113 108.800 -0.082 0.000 2.321 158 G HA2 0.423 4.385 3.960 0.003 0.000 0.298 158 G HA3 0.423 4.385 3.960 0.003 0.000 0.298 158 G C -1.266 173.616 174.900 -0.031 0.000 1.385 158 G CA -0.829 44.253 45.100 -0.030 0.000 0.856 158 G HN 0.825 nan 8.290 nan 0.000 0.584 159 Q N -0.621 119.173 119.800 -0.010 0.000 2.226 159 Q HA 0.797 5.138 4.340 0.003 0.000 0.256 159 Q C 0.004 176.021 176.000 0.028 0.000 0.962 159 Q CA -0.699 55.101 55.803 -0.005 0.000 0.887 159 Q CB 1.957 30.685 28.738 -0.017 0.000 1.282 159 Q HN 0.765 nan 8.270 nan 0.000 0.449 160 M N 0.022 119.642 119.600 0.032 0.000 2.365 160 M HA 0.529 5.010 4.480 0.003 0.000 0.288 160 M C -1.921 174.399 176.300 0.034 0.000 1.152 160 M CA -1.055 54.274 55.300 0.048 0.000 0.948 160 M CB 1.894 34.545 32.600 0.085 0.000 1.729 160 M HN 0.156 nan 8.290 nan 0.000 0.487 161 K N 4.935 125.351 120.400 0.026 0.000 2.425 161 K HA 0.673 4.995 4.320 0.003 0.000 0.259 161 K C -1.406 175.208 176.600 0.024 0.000 0.978 161 K CA -0.353 55.944 56.287 0.018 0.000 0.883 161 K CB 2.069 34.572 32.500 0.005 0.000 1.110 161 K HN 0.836 nan 8.250 nan 0.000 0.436 162 L N 1.618 122.860 121.223 0.032 0.000 2.334 162 L HA 0.321 4.662 4.340 0.003 0.000 0.275 162 L C 0.804 177.691 176.870 0.028 0.000 1.036 162 L CA -0.821 54.042 54.840 0.038 0.000 0.807 162 L CB 1.645 43.739 42.059 0.058 0.000 1.231 162 L HN 0.631 nan 8.230 nan 0.000 0.438 163 S N 0.931 116.646 115.700 0.026 0.000 2.584 163 S HA 0.227 4.698 4.470 0.003 0.000 0.270 163 S C 1.062 175.682 174.600 0.033 0.000 1.346 163 S CA -0.157 58.057 58.200 0.023 0.000 1.018 163 S CB 1.371 64.582 63.200 0.019 0.000 0.899 163 S HN 0.722 nan 8.310 nan 0.000 0.542 164 A N 1.330 124.167 122.820 0.028 0.000 2.121 164 A HA -0.001 4.320 4.320 0.003 0.000 0.218 164 A C 2.355 179.965 177.584 0.044 0.000 1.154 164 A CA 1.358 53.410 52.037 0.025 0.000 0.679 164 A CB -1.270 17.740 19.000 0.017 0.000 0.795 164 A HN 1.141 nan 8.150 nan 0.000 0.458 165 S N 0.094 115.846 115.700 0.087 0.000 2.371 165 S HA -0.146 4.326 4.470 0.003 0.000 0.224 165 S C 1.411 176.133 174.600 0.204 0.000 1.029 165 S CA 1.371 59.693 58.200 0.203 0.000 0.978 165 S CB -0.417 62.869 63.200 0.144 0.000 0.833 165 S HN 0.438 nan 8.310 nan 0.000 0.466 166 D N 1.131 121.598 120.400 0.112 0.000 2.219 166 D HA 0.028 4.669 4.640 0.003 0.000 0.205 166 D C 2.046 178.404 176.300 0.096 0.000 0.970 166 D CA 0.690 54.755 54.000 0.108 0.000 0.851 166 D CB -0.347 40.495 40.800 0.070 0.000 0.943 166 D HN 0.333 nan 8.370 nan 0.000 0.488 167 V N 0.433 120.379 119.914 0.054 0.000 2.270 167 V HA -0.190 3.931 4.120 0.003 0.000 0.245 167 V C 2.531 178.607 176.094 -0.030 0.000 1.043 167 V CA 1.508 63.828 62.300 0.033 0.000 1.014 167 V CB -0.298 31.539 31.823 0.025 0.000 0.645 167 V HN 0.062 nan 8.190 nan 0.000 0.447 168 R N -0.901 119.501 120.500 -0.164 0.000 2.075 168 R HA -0.109 4.233 4.340 0.003 0.000 0.232 168 R C 1.872 177.794 176.300 -0.631 0.000 1.126 168 R CA 2.029 57.829 56.100 -0.500 0.000 0.963 168 R CB -0.092 29.676 30.300 -0.887 0.000 0.858 168 R HN 0.523 nan 8.270 nan 0.000 0.435 169 F N -1.574 118.345 119.950 -0.052 0.000 2.740 169 F HA 0.418 4.946 4.527 0.003 0.000 0.304 169 F C 0.541 176.501 175.800 0.268 0.000 1.098 169 F CA 0.332 58.352 58.000 0.033 0.000 1.258 169 F CB 1.196 40.147 39.000 -0.081 0.000 1.061 169 F HN 0.139 nan 8.300 nan 0.000 0.598 170 G N 1.436 110.420 108.800 0.306 0.000 3.338 170 G HA2 -0.103 3.859 3.960 0.003 0.000 0.686 170 G HA3 -0.103 3.859 3.960 0.003 0.000 0.686 170 G C -2.227 172.795 174.900 0.204 0.000 1.053 170 G CA -0.965 44.293 45.100 0.263 0.000 0.852 170 G HN -0.047 nan 8.290 nan 0.000 0.545 171 P HA -0.196 nan 4.420 nan 0.000 0.219 171 P C 1.682 178.985 177.300 0.005 0.000 1.161 171 P CA 1.875 65.025 63.100 0.082 0.000 0.909 171 P CB -0.035 31.767 31.700 0.169 0.000 0.793 172 F N -2.336 117.641 119.950 0.044 0.000 2.473 172 F HA 0.072 4.600 4.527 0.002 0.000 0.294 172 F C 2.232 178.039 175.800 0.013 0.000 1.103 172 F CA 0.335 58.354 58.000 0.032 0.000 1.442 172 F CB -0.528 38.505 39.000 0.055 0.000 1.097 172 F HN -0.213 nan 8.300 nan 0.000 0.547 173 L N -0.520 120.832 121.223 0.214 0.000 2.156 173 L HA -0.137 4.204 4.340 0.003 0.000 0.208 173 L C 2.216 178.888 176.870 -0.329 0.000 1.095 173 L CA 1.413 56.318 54.840 0.108 0.000 0.770 173 L CB -0.638 41.650 42.059 0.381 0.000 0.914 173 L HN 0.161 nan 8.230 nan 0.000 0.439 174 S N -1.697 113.830 115.700 -0.289 0.000 2.535 174 S HA -0.000 4.471 4.470 0.003 0.000 0.214 174 S C 1.607 176.036 174.600 -0.285 0.000 0.980 174 S CA -0.231 57.684 58.200 -0.475 0.000 0.907 174 S CB 0.238 63.256 63.200 -0.302 0.000 0.790 174 S HN 0.272 nan 8.310 nan 0.000 0.510 175 K N 2.242 122.528 120.400 -0.190 0.000 1.984 175 K HA -0.129 4.193 4.320 0.003 0.000 0.219 175 K C 1.445 177.967 176.600 -0.131 0.000 1.033 175 K CA 1.851 58.043 56.287 -0.157 0.000 0.983 175 K CB -0.345 32.051 32.500 -0.173 0.000 0.762 175 K HN 0.447 nan 8.250 nan 0.000 0.445 176 E N 1.203 121.361 120.200 -0.071 0.000 2.428 176 E HA -0.002 4.349 4.350 0.003 0.000 0.199 176 E C 0.161 176.718 176.600 -0.072 0.000 1.172 176 E CA 0.066 56.444 56.400 -0.037 0.000 0.941 176 E CB -0.510 29.210 29.700 0.032 0.000 1.001 176 E HN 0.146 nan 8.360 nan 0.000 0.501 177 V N 1.537 121.326 119.914 -0.208 0.000 5.331 177 V HA -0.323 3.799 4.120 0.003 0.000 0.159 177 V C 0.918 177.000 176.094 -0.020 0.000 0.735 177 V CA 1.245 63.366 62.300 -0.297 0.000 0.590 177 V CB -2.583 29.093 31.823 -0.244 0.000 0.222 177 V HN 0.653 nan 8.190 nan 0.000 0.363 178 S N 3.063 118.816 115.700 0.087 0.000 2.580 178 S HA 0.201 4.672 4.470 0.003 0.000 0.261 178 S C -0.248 174.493 174.600 0.235 0.000 1.366 178 S CA -0.220 58.080 58.200 0.167 0.000 0.996 178 S CB 0.848 64.156 63.200 0.180 0.000 0.902 178 S HN 0.419 nan 8.310 nan 0.000 0.566 179 P HA -0.092 nan 4.420 nan 0.000 0.216 179 P C 1.579 179.005 177.300 0.210 0.000 1.150 179 P CA 1.032 64.234 63.100 0.170 0.000 0.837 179 P CB -0.352 31.420 31.700 0.121 0.000 0.786 180 V N -0.714 119.344 119.914 0.241 0.000 2.379 180 V HA -0.188 3.934 4.120 0.003 0.000 0.245 180 V C 2.447 178.721 176.094 0.300 0.000 1.044 180 V CA 1.358 63.835 62.300 0.295 0.000 1.036 180 V CB -1.589 30.398 31.823 0.273 0.000 0.664 180 V HN -0.065 nan 8.190 nan 0.000 0.453 181 F N 1.097 121.162 119.950 0.192 0.000 2.115 181 F HA -0.255 4.274 4.527 0.004 0.000 0.300 181 F C 2.202 178.119 175.800 0.195 0.000 1.092 181 F CA 2.112 60.240 58.000 0.213 0.000 1.245 181 F CB -0.237 38.902 39.000 0.232 0.000 0.995 181 F HN -0.028 nan 8.300 nan 0.000 0.481 182 V N 0.173 120.260 119.914 0.287 0.000 2.379 182 V HA -0.285 3.837 4.120 0.003 0.000 0.245 182 V C 2.176 178.288 176.094 0.030 0.000 1.044 182 V CA 2.194 64.606 62.300 0.186 0.000 1.036 182 V CB -0.713 31.235 31.823 0.207 0.000 0.664 182 V HN 0.410 nan 8.190 nan 0.000 0.453 183 Q N -0.031 119.786 119.800 0.028 0.000 2.079 183 Q HA -0.202 4.139 4.340 0.003 0.000 0.200 183 Q C 2.313 178.128 176.000 -0.308 0.000 0.974 183 Q CA 1.450 57.242 55.803 -0.018 0.000 0.840 183 Q CB -0.291 28.545 28.738 0.165 0.000 0.898 183 Q HN 0.553 nan 8.270 nan 0.000 0.430 184 K N 0.554 120.511 120.400 -0.738 0.000 2.015 184 K HA -0.224 4.098 4.320 0.003 0.000 0.216 184 K C 1.557 177.595 176.600 -0.937 0.000 1.052 184 K CA 1.928 57.322 56.287 -1.489 0.000 0.937 184 K CB -0.177 31.305 32.500 -1.696 0.000 0.719 184 K HN 0.291 nan 8.250 nan 0.000 0.446 185 W N 0.805 121.816 121.300 -0.483 0.000 2.523 185 W HA 0.007 4.668 4.660 0.002 0.000 0.278 185 W C 2.569 178.991 176.519 -0.162 0.000 1.236 185 W CA 0.280 57.448 57.345 -0.295 0.000 1.306 185 W CB -0.060 29.203 29.460 -0.328 0.000 1.101 185 W HN 0.323 nan 8.180 nan 0.000 0.577 186 Q N 1.291 121.108 119.800 0.029 0.000 1.985 186 Q HA -0.320 4.021 4.340 0.003 0.000 0.207 186 Q C 2.195 178.180 176.000 -0.025 0.000 0.996 186 Q CA 2.329 58.141 55.803 0.014 0.000 0.851 186 Q CB -0.265 28.474 28.738 0.002 0.000 0.921 186 Q HN 0.009 nan 8.270 nan 0.000 0.418 187 K N 0.293 120.634 120.400 -0.098 0.000 2.113 187 K HA -0.258 4.063 4.320 0.003 0.000 0.208 187 K C 1.766 178.312 176.600 -0.091 0.000 1.047 187 K CA 1.880 58.107 56.287 -0.100 0.000 0.928 187 K CB -0.121 32.297 32.500 -0.136 0.000 0.716 187 K HN 0.133 nan 8.250 nan 0.000 0.446 188 E N -0.164 119.967 120.200 -0.115 0.000 2.112 188 E HA 0.017 4.369 4.350 0.003 0.000 0.190 188 E C 1.660 178.294 176.600 0.057 0.000 0.979 188 E CA 1.273 57.640 56.400 -0.055 0.000 0.814 188 E CB -0.333 29.311 29.700 -0.094 0.000 0.762 188 E HN 0.340 nan 8.360 nan 0.000 0.460 189 A N 1.778 124.654 122.820 0.092 0.000 1.877 189 A HA -0.238 4.084 4.320 0.003 0.000 0.216 189 A C 2.147 179.777 177.584 0.076 0.000 1.186 189 A CA 1.996 54.095 52.037 0.105 0.000 0.620 189 A CB -0.908 18.155 19.000 0.105 0.000 0.822 189 A HN 0.528 nan 8.150 nan 0.000 0.443 190 E N -0.174 120.054 120.200 0.047 0.000 2.110 190 E HA -0.259 4.092 4.350 0.003 0.000 0.193 190 E C 1.874 178.517 176.600 0.071 0.000 0.988 190 E CA 1.414 57.841 56.400 0.045 0.000 0.804 190 E CB -0.475 29.226 29.700 0.001 0.000 0.745 190 E HN 0.457 nan 8.360 nan 0.000 0.458 191 K N 0.890 121.316 120.400 0.043 0.000 2.127 191 K HA -0.152 4.169 4.320 0.003 0.000 0.208 191 K C 2.262 178.953 176.600 0.152 0.000 1.047 191 K CA 1.233 57.568 56.287 0.080 0.000 0.927 191 K CB -0.195 32.323 32.500 0.030 0.000 0.716 191 K HN 0.288 nan 8.250 nan 0.000 0.450 192 L N 0.114 121.409 121.223 0.119 0.000 2.022 192 L HA -0.135 4.207 4.340 0.003 0.000 0.204 192 L C 2.338 179.277 176.870 0.116 0.000 1.076 192 L CA 1.119 56.025 54.840 0.109 0.000 0.749 192 L CB -0.403 41.714 42.059 0.097 0.000 0.903 192 L HN 0.160 nan 8.230 nan 0.000 0.439 193 E N -0.319 119.951 120.200 0.116 0.000 2.147 193 E HA -0.305 4.046 4.350 0.003 0.000 0.199 193 E C 1.901 178.595 176.600 0.156 0.000 1.005 193 E CA 1.731 58.198 56.400 0.112 0.000 0.810 193 E CB -0.205 29.558 29.700 0.105 0.000 0.736 193 E HN 0.268 nan 8.360 nan 0.000 0.460 194 F N 1.205 121.164 119.950 0.014 0.000 2.043 194 F HA -0.290 4.239 4.527 0.003 0.000 0.297 194 F C 2.227 178.032 175.800 0.009 0.000 1.121 194 F CA 1.593 59.599 58.000 0.010 0.000 1.199 194 F CB -0.976 38.029 39.000 0.007 0.000 0.968 194 F HN 0.003 nan 8.300 nan 0.000 0.478 195 A N 1.364 124.196 122.820 0.020 0.000 1.859 195 A HA -0.158 4.164 4.320 0.003 0.000 0.218 195 A C 1.388 178.931 177.584 -0.067 0.000 1.209 195 A CA 1.216 53.214 52.037 -0.066 0.000 0.639 195 A CB -1.352 17.657 19.000 0.015 0.000 0.835 195 A HN 0.392 nan 8.150 nan 0.000 0.450 206 E N 0.313 120.514 120.200 0.003 0.000 2.274 206 E HA -0.060 4.291 4.350 0.003 0.000 0.194 206 E C 1.695 178.298 176.600 0.005 0.000 0.996 206 E CA 0.993 57.395 56.400 0.004 0.000 0.840 206 E CB -0.278 29.423 29.700 0.003 0.000 0.772 206 E HN 0.555 nan 8.360 nan 0.000 0.491 207 R N 1.414 121.916 120.500 0.003 0.000 4.045 207 R HA -0.016 4.326 4.340 0.003 0.000 0.174 207 R C 0.893 177.198 176.300 0.009 0.000 1.805 207 R CA 1.018 57.120 56.100 0.004 0.000 1.368 207 R CB -0.934 29.366 30.300 -0.001 0.000 1.362 207 R HN 0.378 nan 8.270 nan 0.000 0.777 208 Q N -0.728 119.080 119.800 0.012 0.000 1.969 208 Q HA -0.061 4.280 4.340 0.003 0.000 0.177 208 Q C 1.883 177.893 176.000 0.017 0.000 0.686 208 Q CA 1.277 57.088 55.803 0.013 0.000 0.788 208 Q CB -0.378 28.366 28.738 0.010 0.000 1.223 208 Q HN 0.555 nan 8.270 nan 0.000 0.391 209 V N 1.102 121.025 119.914 0.016 0.000 2.278 209 V HA -0.283 3.838 4.120 0.003 0.000 0.251 209 V C 1.919 178.028 176.094 0.026 0.000 1.062 209 V CA 2.342 64.653 62.300 0.018 0.000 1.038 209 V CB -1.290 30.543 31.823 0.016 0.000 0.646 209 V HN 0.309 nan 8.190 nan 0.000 0.447 210 L N 0.059 121.299 121.223 0.028 0.000 1.973 210 L HA -0.050 4.292 4.340 0.003 0.000 0.208 210 L C 2.630 179.524 176.870 0.041 0.000 1.073 210 L CA 1.756 56.618 54.840 0.038 0.000 0.746 210 L CB -1.375 40.705 42.059 0.035 0.000 0.891 210 L HN 0.234 nan 8.230 nan 0.000 0.433 211 V N 0.810 120.744 119.914 0.034 0.000 2.242 211 V HA -0.425 3.696 4.120 0.003 0.000 0.257 211 V C 2.144 178.261 176.094 0.039 0.000 1.073 211 V CA 2.573 64.893 62.300 0.033 0.000 1.058 211 V CB -0.958 30.880 31.823 0.025 0.000 0.664 211 V HN 0.487 nan 8.190 nan 0.000 0.451 212 D N -0.981 119.440 120.400 0.035 0.000 2.123 212 D HA -0.093 4.549 4.640 0.003 0.000 0.200 212 D C 2.166 178.498 176.300 0.052 0.000 0.976 212 D CA 1.074 55.096 54.000 0.037 0.000 0.831 212 D CB -0.236 40.581 40.800 0.028 0.000 0.974 212 D HN 0.409 nan 8.370 nan 0.000 0.469 213 K N 0.433 120.866 120.400 0.054 0.000 2.015 213 K HA -0.171 4.150 4.320 0.003 0.000 0.216 213 K C 2.025 178.689 176.600 0.107 0.000 1.052 213 K CA 1.212 57.543 56.287 0.073 0.000 0.937 213 K CB -0.233 32.305 32.500 0.063 0.000 0.719 213 K HN 0.117 nan 8.250 nan 0.000 0.446 214 I N 0.843 121.467 120.570 0.090 0.000 2.151 214 I HA -0.350 3.821 4.170 0.003 0.000 0.243 214 I C 2.521 178.684 176.117 0.075 0.000 1.080 214 I CA 1.176 62.531 61.300 0.091 0.000 1.339 214 I CB -0.403 37.640 38.000 0.072 0.000 1.039 214 I HN 0.317 nan 8.210 nan 0.000 0.409 215 Q N 0.610 120.445 119.800 0.059 0.000 2.135 215 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 215 Q C 2.423 178.443 176.000 0.033 0.000 0.981 215 Q CA 1.976 57.804 55.803 0.042 0.000 0.856 215 Q CB -0.570 28.188 28.738 0.033 0.000 0.902 215 Q HN 0.600 nan 8.270 nan 0.000 0.425 216 A N 0.450 123.309 122.820 0.065 0.000 1.902 216 A HA -0.139 4.183 4.320 0.003 0.000 0.217 216 A C 2.179 179.742 177.584 -0.035 0.000 1.181 216 A CA 1.160 53.245 52.037 0.080 0.000 0.623 216 A CB -0.610 18.523 19.000 0.222 0.000 0.818 216 A HN 0.340 nan 8.150 nan 0.000 0.443 217 I N -0.684 119.919 120.570 0.055 0.000 2.202 217 I HA -0.264 3.908 4.170 0.003 0.000 0.242 217 I C 2.471 178.536 176.117 -0.088 0.000 1.091 217 I CA 1.596 62.864 61.300 -0.053 0.000 1.368 217 I CB -0.368 37.722 38.000 0.149 0.000 1.058 217 I HN 0.249 nan 8.210 nan 0.000 0.410 218 K N 0.671 121.067 120.400 -0.007 0.000 2.059 218 K HA -0.290 4.031 4.320 0.003 0.000 0.212 218 K C 2.124 178.726 176.600 0.003 0.000 1.050 218 K CA 2.082 58.377 56.287 0.014 0.000 0.927 218 K CB -0.199 32.324 32.500 0.038 0.000 0.714 218 K HN 0.272 nan 8.250 nan 0.000 0.447 219 E N 0.197 120.372 120.200 -0.043 0.000 2.077 219 E HA -0.167 4.184 4.350 0.003 0.000 0.193 219 E C 1.826 178.352 176.600 -0.123 0.000 0.989 219 E CA 1.069 57.428 56.400 -0.068 0.000 0.800 219 E CB 0.116 29.766 29.700 -0.085 0.000 0.746 219 E HN 0.124 nan 8.360 nan 0.000 0.452 220 V N 0.202 119.949 119.914 -0.279 0.000 3.041 220 V HA -0.059 4.063 4.120 0.003 0.000 0.260 220 V C 1.685 177.679 176.094 -0.165 0.000 1.105 220 V CA 0.923 63.014 62.300 -0.348 0.000 1.125 220 V CB -0.061 31.270 31.823 -0.819 0.000 0.730 220 V HN 0.270 nan 8.190 nan 0.000 0.479 221 L N -0.654 120.525 121.223 -0.073 0.000 2.202 221 L HA 0.135 4.476 4.340 0.003 0.000 0.205 221 L C 1.656 178.560 176.870 0.057 0.000 1.083 221 L CA 0.646 55.512 54.840 0.043 0.000 0.790 221 L CB -0.616 41.478 42.059 0.058 0.000 0.942 221 L HN 0.470 nan 8.230 nan 0.000 0.452 222 H N 0.000 119.043 119.070 -0.044 0.000 2.539 222 H HA 0.000 4.557 4.556 0.002 0.000 0.296 222 H CA 0.000 56.028 56.048 -0.033 0.000 1.023 222 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 222 H HN 0.000 nan 8.280 nan 0.000 0.496