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 1xfk_1_A DATA FIRST_RESID 10 DATA SEQUENCE TWQGRHDPED GQAGRRVHHI ACPIQVGELA NQEPGVALIG FECDAGVERN DATA SEQUENCE KGRTGAKHAP SLIKQALANL AWHHPIPIYD LGNIRCEGDE LEQAQQECAQ DATA SEQUENCE VIQQALPHAR AIVLGGGHEI AWATFQGLAQ HFLATGVKQP RIGIINFDAH DATA SEQUENCE FDLRTFESEL APVRPSSGTP FNQIHHFCQQ QGWDFHYACL GVSRASNTPA DATA SEQUENCE LFERADKLGV WYVEDKAFSP LSLKDHLTQL QHFIDDCDYL YLTIDLDVFP DATA SEQUENCE AASAPGVSAP AARGVSLEAL APYFDRILHY KNKLMIADIA EYNPSFDIDQ DATA SEQUENCE HTARLAARLC WDIANAMAEQ VQSI 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.676 174.700 -0.041 0.000 1.109 10 T CA 0.000 62.133 62.100 0.055 0.000 1.349 10 T CB 0.000 68.889 68.868 0.036 0.000 0.612 11 W N 3.205 124.512 121.300 0.013 0.000 2.316 11 W HA 0.617 5.275 4.660 -0.004 0.000 0.308 11 W C 0.490 177.011 176.519 0.004 0.000 1.106 11 W CA -0.131 57.222 57.345 0.013 0.000 1.262 11 W CB 1.181 30.657 29.460 0.027 0.000 1.233 11 W HN 1.008 nan 8.180 nan 0.000 0.447 12 Q N 2.770 122.589 119.800 0.032 0.000 2.501 12 Q HA 0.947 5.284 4.340 -0.005 0.000 0.288 12 Q C -0.396 175.266 176.000 -0.563 0.000 1.051 12 Q CA -1.102 54.571 55.803 -0.216 0.000 0.788 12 Q CB 2.811 31.485 28.738 -0.107 0.000 1.469 12 Q HN 0.508 nan 8.270 nan 0.000 0.416 13 G N 0.407 108.571 108.800 -1.060 0.000 2.510 13 G HA2 0.282 4.240 3.960 -0.005 0.000 0.277 13 G HA3 0.282 4.240 3.960 -0.005 0.000 0.277 13 G C -1.720 172.911 174.900 -0.447 0.000 1.223 13 G CA -1.057 43.585 45.100 -0.763 0.000 0.887 13 G HN 0.677 nan 8.290 nan 0.000 0.485 14 R N 0.026 120.436 120.500 -0.150 0.000 2.490 14 R HA 0.518 4.856 4.340 -0.005 0.000 0.280 14 R C -0.996 175.336 176.300 0.053 0.000 1.077 14 R CA -0.134 55.982 56.100 0.026 0.000 1.065 14 R CB 0.162 30.489 30.300 0.046 0.000 1.003 14 R HN 0.613 nan 8.270 nan 0.000 0.470 15 H N 1.467 120.623 119.070 0.144 0.000 2.609 15 H HA 0.282 4.835 4.556 -0.005 0.000 0.344 15 H C -1.157 174.250 175.328 0.132 0.000 1.040 15 H CA -0.661 55.514 56.048 0.210 0.000 1.216 15 H CB 1.781 31.658 29.762 0.191 0.000 1.529 15 H HN 0.520 nan 8.280 nan 0.000 0.519 16 D N 5.543 126.073 120.400 0.218 0.000 2.434 16 D HA 0.090 4.727 4.640 -0.005 0.000 0.275 16 D C -1.702 174.660 176.300 0.104 0.000 1.172 16 D CA -1.416 52.661 54.000 0.128 0.000 0.916 16 D CB 1.648 42.500 40.800 0.087 0.000 1.041 16 D HN 0.418 nan 8.370 nan 0.000 0.501 17 P HA -0.215 nan 4.420 nan 0.000 0.217 17 P C 1.267 178.591 177.300 0.040 0.000 1.148 17 P CA 1.139 64.281 63.100 0.071 0.000 0.828 17 P CB 0.382 32.119 31.700 0.062 0.000 0.783 18 E N 0.128 120.350 120.200 0.037 0.000 2.401 18 E HA -0.174 4.173 4.350 -0.005 0.000 0.199 18 E C 0.726 177.335 176.600 0.016 0.000 1.023 18 E CA 1.013 57.427 56.400 0.023 0.000 0.859 18 E CB -0.748 28.966 29.700 0.022 0.000 0.780 18 E HN 0.293 nan 8.360 nan 0.000 0.523 19 D N 0.791 121.201 120.400 0.017 0.000 2.367 19 D HA 0.142 4.779 4.640 -0.005 0.000 0.207 19 D C 1.193 177.485 176.300 -0.013 0.000 1.034 19 D CA 0.872 54.874 54.000 0.003 0.000 0.861 19 D CB 0.640 41.443 40.800 0.005 0.000 0.943 19 D HN 0.326 nan 8.370 nan 0.000 0.515 20 G N 1.812 110.606 108.800 -0.010 0.000 2.564 20 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.273 20 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.273 20 G C 0.787 175.650 174.900 -0.063 0.000 1.242 20 G CA 0.041 45.126 45.100 -0.026 0.000 0.951 20 G HN 0.113 nan 8.290 nan 0.000 0.564 21 Q N -0.259 119.501 119.800 -0.067 0.000 2.364 21 Q HA 0.054 4.391 4.340 -0.005 0.000 0.209 21 Q C 2.885 178.823 176.000 -0.103 0.000 0.977 21 Q CA 1.986 57.731 55.803 -0.097 0.000 0.885 21 Q CB -0.576 28.121 28.738 -0.067 0.000 0.941 21 Q HN 1.077 nan 8.270 nan 0.000 0.464 22 A N 0.363 123.137 122.820 -0.077 0.000 2.206 22 A HA 0.127 4.444 4.320 -0.005 0.000 0.211 22 A C 1.686 179.218 177.584 -0.086 0.000 1.158 22 A CA 0.857 52.848 52.037 -0.078 0.000 0.761 22 A CB -0.217 18.752 19.000 -0.053 0.000 0.801 22 A HN 0.304 nan 8.150 nan 0.000 0.473 23 G N -0.223 108.528 108.800 -0.082 0.000 3.639 23 G HA2 0.287 4.244 3.960 -0.005 0.000 0.279 23 G HA3 0.287 4.244 3.960 -0.005 0.000 0.279 23 G C 0.364 175.233 174.900 -0.051 0.000 1.312 23 G CA -0.536 44.535 45.100 -0.048 0.000 1.355 23 G HN 0.455 nan 8.290 nan 0.000 0.595 24 R N 0.736 121.186 120.500 -0.084 0.000 2.401 24 R HA 0.361 4.699 4.340 -0.005 0.000 0.299 24 R C 0.104 176.497 176.300 0.155 0.000 1.064 24 R CA 0.009 56.112 56.100 0.006 0.000 1.000 24 R CB 0.349 30.638 30.300 -0.018 0.000 0.973 24 R HN 0.247 nan 8.270 nan 0.000 0.438 25 R N 2.238 122.917 120.500 0.298 0.000 2.919 25 R HA 0.239 4.576 4.340 -0.005 0.000 0.260 25 R C 1.206 177.469 176.300 -0.061 0.000 1.067 25 R CA -1.007 55.123 56.100 0.050 0.000 1.003 25 R CB 1.280 31.473 30.300 -0.179 0.000 1.192 25 R HN 0.349 nan 8.270 nan 0.000 0.488 26 V N 1.855 121.767 119.914 -0.004 0.000 2.282 26 V HA -0.323 3.794 4.120 -0.005 0.000 0.249 26 V C 2.321 178.289 176.094 -0.210 0.000 1.057 26 V CA 2.284 64.488 62.300 -0.159 0.000 1.032 26 V CB -1.010 30.797 31.823 -0.027 0.000 0.645 26 V HN 0.852 nan 8.190 nan 0.000 0.447 27 H N -0.972 118.059 119.070 -0.065 0.000 2.489 27 H HA -0.197 4.357 4.556 -0.004 0.000 0.293 27 H C 2.084 177.355 175.328 -0.095 0.000 1.066 27 H CA 1.764 57.803 56.048 -0.015 0.000 1.305 27 H CB -0.586 29.169 29.762 -0.011 0.000 1.386 27 H HN 0.543 nan 8.280 nan 0.000 0.551 28 H N 1.387 120.169 119.070 -0.480 0.000 2.423 28 H HA -0.029 4.524 4.556 -0.004 0.000 0.297 28 H C 1.673 176.910 175.328 -0.152 0.000 1.075 28 H CA 1.656 57.546 56.048 -0.264 0.000 1.342 28 H CB 0.265 29.851 29.762 -0.292 0.000 1.395 28 H HN 0.601 nan 8.280 nan 0.000 0.530 29 I N -2.445 118.055 120.570 -0.117 0.000 4.050 29 I HA 0.435 4.603 4.170 -0.005 0.000 0.327 29 I C 0.737 176.619 176.117 -0.392 0.000 1.473 29 I CA -0.820 60.361 61.300 -0.198 0.000 1.124 29 I CB 0.059 37.966 38.000 -0.155 0.000 1.129 29 I HN -0.099 nan 8.210 nan 0.000 0.428 30 A N 0.834 123.369 122.820 -0.475 0.000 2.362 30 A HA 0.584 4.901 4.320 -0.005 0.000 0.276 30 A C -0.130 177.104 177.584 -0.583 0.000 1.153 30 A CA -0.307 51.238 52.037 -0.821 0.000 0.813 30 A CB 0.188 18.330 19.000 -1.429 0.000 1.081 30 A HN 0.603 nan 8.150 nan 0.000 0.507 31 C N 5.669 124.677 119.300 -0.487 0.000 2.356 31 C HA 0.633 5.090 4.460 -0.005 0.000 0.324 31 C C -2.911 172.066 174.990 -0.022 0.000 1.167 31 C CA -2.212 56.708 59.018 -0.164 0.000 1.420 31 C CB 0.473 28.194 27.740 -0.031 0.000 2.036 31 C HN 0.706 nan 8.230 nan 0.000 0.435 32 P HA 0.435 nan 4.420 nan 0.000 0.267 32 P C -0.442 176.921 177.300 0.105 0.000 1.209 32 P CA 0.458 63.644 63.100 0.143 0.000 0.763 32 P CB 0.417 32.241 31.700 0.207 0.000 0.816 33 I N 1.281 121.905 120.570 0.090 0.000 2.984 33 I HA 0.194 4.361 4.170 -0.005 0.000 0.303 33 I C -1.267 174.857 176.117 0.012 0.000 1.381 33 I CA -1.022 60.300 61.300 0.037 0.000 0.988 33 I CB 2.169 40.170 38.000 0.002 0.000 1.307 33 I HN 0.043 nan 8.210 nan 0.000 0.460 34 Q N 3.326 123.116 119.800 -0.017 0.000 2.267 34 Q HA 0.156 4.493 4.340 -0.005 0.000 0.255 34 Q C 0.819 176.786 176.000 -0.054 0.000 0.923 34 Q CA 0.104 55.894 55.803 -0.021 0.000 0.925 34 Q CB 1.936 30.662 28.738 -0.021 0.000 1.195 34 Q HN 0.690 nan 8.270 nan 0.000 0.417 35 V N 4.165 124.056 119.914 -0.039 0.000 2.439 35 V HA -0.261 3.856 4.120 -0.005 0.000 0.253 35 V C 1.678 177.724 176.094 -0.080 0.000 1.074 35 V CA 2.800 65.067 62.300 -0.055 0.000 1.076 35 V CB -0.516 31.291 31.823 -0.025 0.000 0.664 35 V HN 0.992 nan 8.190 nan 0.000 0.461 36 G N -1.026 107.735 108.800 -0.066 0.000 2.432 36 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.219 36 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.219 36 G C 1.279 176.107 174.900 -0.120 0.000 1.135 36 G CA 0.851 45.907 45.100 -0.074 0.000 0.767 36 G HN 0.609 nan 8.290 nan 0.000 0.550 37 E N -0.596 119.523 120.200 -0.134 0.000 2.479 37 E HA 0.187 4.534 4.350 -0.005 0.000 0.193 37 E C 1.950 178.392 176.600 -0.264 0.000 1.049 37 E CA -0.407 55.893 56.400 -0.166 0.000 0.870 37 E CB 0.218 29.844 29.700 -0.123 0.000 0.944 37 E HN 0.288 nan 8.360 nan 0.000 0.492 38 L N 0.648 121.680 121.223 -0.318 0.000 2.131 38 L HA -0.095 4.242 4.340 -0.005 0.000 0.210 38 L C 2.017 178.559 176.870 -0.547 0.000 1.092 38 L CA 1.703 56.272 54.840 -0.451 0.000 0.759 38 L CB -0.539 41.321 42.059 -0.331 0.000 0.903 38 L HN 0.153 nan 8.230 nan 0.000 0.435 39 A N -0.658 121.753 122.820 -0.682 0.000 2.076 39 A HA -0.170 4.147 4.320 -0.005 0.000 0.220 39 A C 1.769 179.154 177.584 -0.332 0.000 1.160 39 A CA 1.740 53.313 52.037 -0.773 0.000 0.653 39 A CB -0.641 18.020 19.000 -0.566 0.000 0.801 39 A HN 0.673 nan 8.150 nan 0.000 0.455 40 N N -0.275 118.273 118.700 -0.254 0.000 2.280 40 N HA 0.041 4.779 4.740 -0.005 0.000 0.192 40 N C -0.150 175.288 175.510 -0.121 0.000 1.109 40 N CA 0.210 53.172 53.050 -0.147 0.000 0.855 40 N CB 0.297 38.715 38.487 -0.114 0.000 0.974 40 N HN 0.493 nan 8.380 nan 0.000 0.482 41 Q N 0.654 120.349 119.800 -0.175 0.000 2.195 41 Q HA 0.261 4.599 4.340 -0.005 0.000 0.250 41 Q C 0.295 176.300 176.000 0.009 0.000 0.988 41 Q CA -0.459 55.283 55.803 -0.103 0.000 0.911 41 Q CB 1.175 29.741 28.738 -0.286 0.000 1.258 41 Q HN 0.028 nan 8.270 nan 0.000 0.475 42 E N 2.731 123.006 120.200 0.126 0.000 2.413 42 E HA 0.095 4.442 4.350 -0.005 0.000 0.263 42 E C -2.018 174.708 176.600 0.210 0.000 1.015 42 E CA -1.353 55.131 56.400 0.140 0.000 0.916 42 E CB -0.106 29.674 29.700 0.133 0.000 0.947 42 E HN 0.267 nan 8.360 nan 0.000 0.440 43 P HA 0.049 nan 4.420 nan 0.000 0.264 43 P C -0.141 177.273 177.300 0.188 0.000 1.193 43 P CA 0.176 63.374 63.100 0.164 0.000 0.763 43 P CB 0.877 32.637 31.700 0.099 0.000 0.810 44 G N 1.584 110.540 108.800 0.261 0.000 3.107 44 G HA2 0.562 4.519 3.960 -0.005 0.000 0.233 44 G HA3 0.562 4.519 3.960 -0.005 0.000 0.233 44 G C -1.436 173.524 174.900 0.099 0.000 1.168 44 G CA -0.468 44.699 45.100 0.112 0.000 0.801 44 G HN 0.367 nan 8.290 nan 0.000 0.605 45 V N 0.583 120.509 119.914 0.019 0.000 2.588 45 V HA 0.719 4.836 4.120 -0.005 0.000 0.304 45 V C 0.224 176.335 176.094 0.029 0.000 1.042 45 V CA -0.603 61.712 62.300 0.024 0.000 0.877 45 V CB 1.193 33.014 31.823 -0.004 0.000 0.996 45 V HN 1.130 nan 8.190 nan 0.000 0.425 46 A N 4.487 127.345 122.820 0.063 0.000 2.304 46 A HA 0.883 5.201 4.320 -0.005 0.000 0.301 46 A C -1.075 176.533 177.584 0.039 0.000 1.132 46 A CA -0.405 51.676 52.037 0.073 0.000 0.819 46 A CB 0.965 20.005 19.000 0.066 0.000 1.094 46 A HN 0.685 nan 8.150 nan 0.000 0.492 47 L N 2.315 123.569 121.223 0.051 0.000 2.381 47 L HA 0.658 4.995 4.340 -0.005 0.000 0.274 47 L C -0.824 176.108 176.870 0.103 0.000 0.988 47 L CA -0.011 54.876 54.840 0.077 0.000 0.824 47 L CB 1.402 43.513 42.059 0.087 0.000 1.263 47 L HN 0.624 nan 8.230 nan 0.000 0.410 48 I N 2.975 123.607 120.570 0.104 0.000 2.545 48 I HA 0.600 4.767 4.170 -0.005 0.000 0.292 48 I C 0.298 176.499 176.117 0.140 0.000 1.040 48 I CA -0.714 60.649 61.300 0.106 0.000 1.068 48 I CB 2.212 40.249 38.000 0.062 0.000 1.251 48 I HN 0.666 nan 8.210 nan 0.000 0.424 49 G N 4.099 112.991 108.800 0.153 0.000 2.371 49 G HA2 0.604 4.561 3.960 -0.005 0.000 0.326 49 G HA3 0.604 4.561 3.960 -0.005 0.000 0.326 49 G C -1.535 173.510 174.900 0.242 0.000 1.127 49 G CA -0.203 45.002 45.100 0.174 0.000 0.885 49 G HN 0.403 nan 8.290 nan 0.000 0.477 50 F N 1.478 121.459 119.950 0.052 0.000 2.564 50 F HA 0.386 4.910 4.527 -0.004 0.000 0.368 50 F C 0.191 176.006 175.800 0.026 0.000 1.127 50 F CA -1.374 56.649 58.000 0.037 0.000 1.170 50 F CB 1.189 40.218 39.000 0.048 0.000 1.397 50 F HN 0.464 nan 8.300 nan 0.000 0.493 51 E N 4.936 124.999 120.200 -0.229 0.000 1.791 51 E HA 0.281 4.628 4.350 -0.005 0.000 0.263 51 E C -0.746 175.559 176.600 -0.492 0.000 1.213 51 E CA -0.072 56.160 56.400 -0.279 0.000 0.991 51 E CB 0.478 30.080 29.700 -0.163 0.000 1.068 51 E HN 0.441 nan 8.360 nan 0.000 0.417 52 C N 2.908 121.863 119.300 -0.575 0.000 2.931 52 C HA 0.290 4.747 4.460 -0.005 0.000 0.370 52 C C -1.099 173.720 174.990 -0.284 0.000 1.071 52 C CA -0.557 58.132 59.018 -0.549 0.000 1.266 52 C CB 1.044 28.166 27.740 -1.031 0.000 1.691 52 C HN 0.815 nan 8.230 nan 0.000 0.511 53 D N 2.942 123.230 120.400 -0.186 0.000 2.636 53 D HA 0.239 4.876 4.640 -0.005 0.000 0.270 53 D C 0.975 177.245 176.300 -0.050 0.000 1.430 53 D CA 0.352 54.299 54.000 -0.087 0.000 0.796 53 D CB -0.001 40.747 40.800 -0.086 0.000 1.117 53 D HN 0.629 nan 8.370 nan 0.000 0.480 54 A N 0.777 123.564 122.820 -0.055 0.000 1.930 54 A HA 0.171 4.488 4.320 -0.005 0.000 0.217 54 A C 2.213 179.803 177.584 0.009 0.000 1.175 54 A CA 1.629 53.653 52.037 -0.022 0.000 0.627 54 A CB -1.094 17.895 19.000 -0.018 0.000 0.815 54 A HN 0.349 nan 8.150 nan 0.000 0.443 55 G N -0.630 108.190 108.800 0.032 0.000 2.422 55 G HA2 -0.043 3.915 3.960 -0.005 0.000 0.218 55 G HA3 -0.043 3.915 3.960 -0.005 0.000 0.218 55 G C 1.450 176.372 174.900 0.037 0.000 1.140 55 G CA 1.136 46.265 45.100 0.049 0.000 0.775 55 G HN 0.307 nan 8.290 nan 0.000 0.545 56 V N 0.570 120.504 119.914 0.034 0.000 2.295 56 V HA -0.167 3.950 4.120 -0.005 0.000 0.246 56 V C 2.544 178.647 176.094 0.015 0.000 1.049 56 V CA 2.224 64.540 62.300 0.026 0.000 1.024 56 V CB -0.400 31.439 31.823 0.026 0.000 0.648 56 V HN 0.540 nan 8.190 nan 0.000 0.447 57 E N 0.180 120.387 120.200 0.011 0.000 2.077 57 E HA -0.226 4.121 4.350 -0.005 0.000 0.193 57 E C 2.480 179.087 176.600 0.010 0.000 0.989 57 E CA 1.183 57.589 56.400 0.010 0.000 0.800 57 E CB -0.054 29.648 29.700 0.005 0.000 0.746 57 E HN 0.488 nan 8.360 nan 0.000 0.452 58 R N 0.187 120.694 120.500 0.012 0.000 2.105 58 R HA -0.118 4.219 4.340 -0.005 0.000 0.239 58 R C 1.559 177.866 176.300 0.011 0.000 1.135 58 R CA 1.304 57.412 56.100 0.013 0.000 0.967 58 R CB -0.311 29.999 30.300 0.017 0.000 0.861 58 R HN 0.076 nan 8.270 nan 0.000 0.442 59 N N 0.948 119.654 118.700 0.010 0.000 2.362 59 N HA -0.014 4.723 4.740 -0.005 0.000 0.211 59 N C -0.710 174.799 175.510 -0.002 0.000 1.170 59 N CA 0.204 53.256 53.050 0.004 0.000 0.828 59 N CB 0.024 38.510 38.487 -0.001 0.000 1.034 59 N HN 0.041 nan 8.380 nan 0.000 0.475 60 K N -2.007 118.395 120.400 0.003 0.000 3.160 60 K HA -0.165 4.152 4.320 -0.005 0.000 0.280 60 K C 0.497 177.097 176.600 -0.000 0.000 1.154 60 K CA 0.639 56.928 56.287 0.004 0.000 0.822 60 K CB -1.965 30.538 32.500 0.005 0.000 1.239 60 K HN 0.361 nan 8.250 nan 0.000 0.489 61 G N 0.439 109.238 108.800 -0.001 0.000 2.557 61 G HA2 0.489 4.446 3.960 -0.005 0.000 0.302 61 G HA3 0.489 4.446 3.960 -0.005 0.000 0.302 61 G C -0.646 174.263 174.900 0.015 0.000 1.311 61 G CA -0.949 44.148 45.100 -0.005 0.000 1.030 61 G HN 0.149 nan 8.290 nan 0.000 0.509 62 R N 0.562 121.074 120.500 0.020 0.000 2.202 62 R HA 0.319 4.656 4.340 -0.005 0.000 0.334 62 R C 0.433 176.800 176.300 0.112 0.000 1.036 62 R CA -0.294 55.854 56.100 0.080 0.000 0.878 62 R CB 0.820 31.165 30.300 0.074 0.000 1.067 62 R HN 0.677 nan 8.270 nan 0.000 0.457 63 T N -0.981 113.630 114.554 0.095 0.000 2.813 63 T HA 0.420 4.768 4.350 -0.005 0.000 0.297 63 T C 1.174 175.917 174.700 0.072 0.000 1.036 63 T CA 0.331 62.465 62.100 0.057 0.000 1.044 63 T CB 1.462 70.343 68.868 0.022 0.000 0.993 63 T HN 0.774 nan 8.240 nan 0.000 0.535 64 G N -0.293 108.513 108.800 0.009 0.000 3.033 64 G HA2 0.071 4.028 3.960 -0.005 0.000 0.208 64 G HA3 0.071 4.028 3.960 -0.005 0.000 0.208 64 G C 1.136 175.993 174.900 -0.071 0.000 1.006 64 G CA 0.126 45.231 45.100 0.008 0.000 0.808 64 G HN 1.212 nan 8.290 nan 0.000 0.499 65 A N 1.457 124.231 122.820 -0.077 0.000 2.178 65 A HA 0.118 4.435 4.320 -0.005 0.000 0.218 65 A C 2.051 179.543 177.584 -0.152 0.000 1.157 65 A CA 2.166 54.143 52.037 -0.100 0.000 0.689 65 A CB -0.571 18.417 19.000 -0.020 0.000 0.787 65 A HN 0.803 nan 8.150 nan 0.000 0.465 66 K N -1.191 119.050 120.400 -0.266 0.000 2.283 66 K HA -0.136 4.181 4.320 -0.005 0.000 0.202 66 K C 0.909 177.271 176.600 -0.396 0.000 1.048 66 K CA 1.450 57.512 56.287 -0.375 0.000 0.948 66 K CB -0.346 31.864 32.500 -0.483 0.000 0.742 66 K HN 0.582 nan 8.250 nan 0.000 0.458 67 H N -0.113 118.894 119.070 -0.104 0.000 2.551 67 H HA 0.294 4.847 4.556 -0.004 0.000 0.271 67 H C 1.689 176.964 175.328 -0.088 0.000 0.984 67 H CA 0.499 56.489 56.048 -0.096 0.000 1.164 67 H CB 0.608 30.303 29.762 -0.111 0.000 1.437 67 H HN 0.396 nan 8.280 nan 0.000 0.550 68 A N 2.053 124.862 122.820 -0.018 0.000 1.897 68 A HA 0.005 4.322 4.320 -0.005 0.000 0.215 68 A C -0.202 177.485 177.584 0.172 0.000 1.181 68 A CA 0.492 52.562 52.037 0.054 0.000 0.620 68 A CB -1.045 17.988 19.000 0.055 0.000 0.821 68 A HN 0.229 nan 8.150 nan 0.000 0.443 69 P HA -0.198 nan 4.420 nan 0.000 0.217 69 P C 1.725 179.073 177.300 0.080 0.000 1.162 69 P CA 2.227 65.395 63.100 0.113 0.000 0.901 69 P CB -0.141 31.611 31.700 0.088 0.000 0.793 70 S N -1.174 114.551 115.700 0.042 0.000 2.383 70 S HA -0.082 4.386 4.470 -0.005 0.000 0.227 70 S C 1.844 176.428 174.600 -0.027 0.000 1.026 70 S CA 1.009 59.195 58.200 -0.024 0.000 0.981 70 S CB -1.028 62.152 63.200 -0.035 0.000 0.818 70 S HN 0.101 nan 8.310 nan 0.000 0.472 71 L N 0.806 122.062 121.223 0.056 0.000 2.093 71 L HA -0.032 4.305 4.340 -0.005 0.000 0.208 71 L C 2.077 178.989 176.870 0.070 0.000 1.085 71 L CA 1.025 55.916 54.840 0.085 0.000 0.755 71 L CB -0.524 41.666 42.059 0.219 0.000 0.904 71 L HN 0.305 nan 8.230 nan 0.000 0.435 72 I N -0.399 120.235 120.570 0.107 0.000 2.353 72 I HA -0.239 3.928 4.170 -0.005 0.000 0.248 72 I C 2.418 178.556 176.117 0.035 0.000 1.119 72 I CA 1.187 62.521 61.300 0.057 0.000 1.417 72 I CB -0.225 37.836 38.000 0.101 0.000 1.078 72 I HN 0.187 nan 8.210 nan 0.000 0.421 73 K N 0.500 120.898 120.400 -0.003 0.000 2.097 73 K HA -0.167 4.150 4.320 -0.005 0.000 0.205 73 K C 2.161 178.607 176.600 -0.258 0.000 1.050 73 K CA 1.168 57.396 56.287 -0.099 0.000 0.938 73 K CB -0.101 32.248 32.500 -0.251 0.000 0.718 73 K HN 0.366 nan 8.250 nan 0.000 0.442 74 Q N 0.182 119.849 119.800 -0.223 0.000 2.079 74 Q HA -0.108 4.229 4.340 -0.005 0.000 0.200 74 Q C 2.175 178.121 176.000 -0.089 0.000 0.974 74 Q CA 1.470 57.152 55.803 -0.202 0.000 0.840 74 Q CB -0.130 28.518 28.738 -0.148 0.000 0.898 74 Q HN 0.330 nan 8.270 nan 0.000 0.430 75 A N 0.671 123.463 122.820 -0.046 0.000 1.933 75 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 75 A C 2.002 179.594 177.584 0.013 0.000 1.175 75 A CA 1.087 53.109 52.037 -0.025 0.000 0.628 75 A CB -0.532 18.446 19.000 -0.038 0.000 0.814 75 A HN 0.357 nan 8.150 nan 0.000 0.444 76 L N -0.302 120.960 121.223 0.065 0.000 2.141 76 L HA 0.015 4.352 4.340 -0.005 0.000 0.209 76 L C 2.603 179.606 176.870 0.222 0.000 1.094 76 L CA 1.851 56.788 54.840 0.160 0.000 0.763 76 L CB -0.725 41.485 42.059 0.251 0.000 0.908 76 L HN 0.337 nan 8.230 nan 0.000 0.437 77 A N -0.529 122.435 122.820 0.239 0.000 1.948 77 A HA -0.240 4.077 4.320 -0.005 0.000 0.220 77 A C 2.034 179.765 177.584 0.246 0.000 1.177 77 A CA 2.001 54.233 52.037 0.326 0.000 0.636 77 A CB -0.701 18.414 19.000 0.191 0.000 0.815 77 A HN 0.604 nan 8.150 nan 0.000 0.449 78 N N -0.345 118.433 118.700 0.131 0.000 2.336 78 N HA 0.172 4.909 4.740 -0.005 0.000 0.189 78 N C -0.081 175.466 175.510 0.063 0.000 1.113 78 N CA 0.073 53.186 53.050 0.105 0.000 0.858 78 N CB -0.061 38.443 38.487 0.028 0.000 0.970 78 N HN 0.443 nan 8.380 nan 0.000 0.471 79 L N 1.002 122.260 121.223 0.058 0.000 2.417 79 L HA 0.272 4.609 4.340 -0.005 0.000 0.268 79 L C 0.837 177.792 176.870 0.140 0.000 1.158 79 L CA -0.629 54.201 54.840 -0.018 0.000 0.819 79 L CB 0.637 42.594 42.059 -0.171 0.000 1.112 79 L HN -0.030 nan 8.230 nan 0.000 0.458 80 A N 3.553 126.455 122.820 0.136 0.000 2.445 80 A HA 0.083 4.400 4.320 -0.005 0.000 0.242 80 A C -0.764 177.168 177.584 0.581 0.000 1.075 80 A CA -0.190 51.994 52.037 0.245 0.000 0.777 80 A CB 0.272 19.396 19.000 0.207 0.000 1.013 80 A HN 0.836 nan 8.150 nan 0.000 0.493 81 W N 2.717 124.086 121.300 0.115 0.000 2.475 81 W HA 0.434 5.092 4.660 -0.005 0.000 0.320 81 W C -1.100 175.357 176.519 -0.104 0.000 1.022 81 W CA -0.496 56.947 57.345 0.163 0.000 1.240 81 W CB 1.154 30.670 29.460 0.092 0.000 1.328 81 W HN 0.930 nan 8.180 nan 0.000 0.439 82 H N 3.690 122.409 119.070 -0.585 0.000 2.524 82 H HA 0.235 4.788 4.556 -0.005 0.000 0.299 82 H C -0.350 174.318 175.328 -1.101 0.000 1.074 82 H CA 0.360 55.983 56.048 -0.708 0.000 1.115 82 H CB -0.112 29.291 29.762 -0.597 0.000 1.522 82 H HN 0.162 nan 8.280 nan 0.000 0.543 83 H N -0.431 118.161 119.070 -0.796 0.000 2.851 83 H HA 0.181 4.734 4.556 -0.005 0.000 0.372 83 H C -2.278 172.938 175.328 -0.187 0.000 1.158 83 H CA -2.161 53.564 56.048 -0.538 0.000 1.159 83 H CB 2.577 31.911 29.762 -0.712 0.000 1.757 83 H HN 0.036 nan 8.280 nan 0.000 0.546 84 P HA 0.136 nan 4.420 nan 0.000 0.249 84 P C -0.138 177.247 177.300 0.141 0.000 1.544 84 P CA 0.124 63.282 63.100 0.098 0.000 0.932 84 P CB 0.277 32.001 31.700 0.041 0.000 1.524 85 I N 3.375 124.095 120.570 0.251 0.000 2.359 85 I HA 0.334 4.501 4.170 -0.005 0.000 0.294 85 I C -2.022 174.218 176.117 0.205 0.000 0.987 85 I CA -3.186 58.238 61.300 0.206 0.000 1.225 85 I CB 1.430 39.540 38.000 0.184 0.000 1.366 85 I HN -0.094 nan 8.210 nan 0.000 0.466 86 P HA 0.419 nan 4.420 nan 0.000 0.278 86 P C -0.756 176.191 177.300 -0.589 0.000 1.258 86 P CA -0.402 62.474 63.100 -0.372 0.000 0.811 86 P CB 1.707 33.094 31.700 -0.521 0.000 1.063 87 I N 1.677 121.798 120.570 -0.749 0.000 2.389 87 I HA 0.249 4.416 4.170 -0.005 0.000 0.288 87 I C -0.507 175.183 176.117 -0.712 0.000 0.999 87 I CA -0.899 59.986 61.300 -0.691 0.000 1.129 87 I CB 1.136 38.684 38.000 -0.754 0.000 1.288 87 I HN 0.234 nan 8.210 nan 0.000 0.444 88 Y N 3.748 123.915 120.300 -0.223 0.000 2.353 88 Y HA 0.230 4.777 4.550 -0.005 0.000 0.340 88 Y C 0.222 176.040 175.900 -0.138 0.000 0.972 88 Y CA -1.007 56.989 58.100 -0.172 0.000 1.157 88 Y CB 0.594 38.995 38.460 -0.097 0.000 1.157 88 Y HN 0.420 nan 8.280 nan 0.000 0.495 89 D N 4.123 124.531 120.400 0.013 0.000 2.411 89 D HA 0.163 4.800 4.640 -0.005 0.000 0.225 89 D C 0.274 176.660 176.300 0.145 0.000 1.156 89 D CA 0.023 54.092 54.000 0.115 0.000 0.874 89 D CB 0.679 41.646 40.800 0.277 0.000 1.034 89 D HN 0.620 nan 8.370 nan 0.000 0.502 90 L N 3.172 124.468 121.223 0.121 0.000 2.599 90 L HA 0.296 4.633 4.340 -0.005 0.000 0.230 90 L C 1.477 178.403 176.870 0.093 0.000 1.141 90 L CA 0.153 55.045 54.840 0.086 0.000 0.877 90 L CB -0.969 41.123 42.059 0.056 0.000 1.009 90 L HN 0.668 nan 8.230 nan 0.000 0.447 91 G N 0.536 109.413 108.800 0.130 0.000 2.627 91 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.214 91 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.214 91 G C -0.814 174.152 174.900 0.109 0.000 1.331 91 G CA -0.775 44.395 45.100 0.116 0.000 0.891 91 G HN 0.217 nan 8.290 nan 0.000 0.539 92 N N -0.726 118.027 118.700 0.089 0.000 2.269 92 N HA 0.668 5.406 4.740 -0.005 0.000 0.304 92 N C -0.893 174.668 175.510 0.085 0.000 1.072 92 N CA -0.550 52.556 53.050 0.092 0.000 0.802 92 N CB 1.772 40.298 38.487 0.065 0.000 1.348 92 N HN 0.518 nan 8.380 nan 0.000 0.484 93 I N 1.257 121.903 120.570 0.127 0.000 2.312 93 I HA 0.267 4.434 4.170 -0.005 0.000 0.290 93 I C 0.457 176.604 176.117 0.049 0.000 1.008 93 I CA -0.490 60.887 61.300 0.129 0.000 1.226 93 I CB 0.826 38.970 38.000 0.240 0.000 1.371 93 I HN 0.305 nan 8.210 nan 0.000 0.468 94 R N 6.034 126.529 120.500 -0.007 0.000 2.312 94 R HA 0.492 4.829 4.340 -0.005 0.000 0.311 94 R C -0.880 175.362 176.300 -0.096 0.000 1.004 94 R CA -0.314 55.735 56.100 -0.085 0.000 0.902 94 R CB 0.973 31.242 30.300 -0.052 0.000 1.073 94 R HN 0.759 nan 8.270 nan 0.000 0.457 95 C N 4.105 123.293 119.300 -0.186 0.000 2.527 95 C HA 0.345 4.802 4.460 -0.005 0.000 0.396 95 C C -0.046 174.891 174.990 -0.089 0.000 1.289 95 C CA -0.366 58.571 59.018 -0.134 0.000 2.047 95 C CB -0.197 27.420 27.740 -0.205 0.000 2.568 95 C HN 0.931 nan 8.230 nan 0.000 0.573 96 E N 4.217 124.391 120.200 -0.044 0.000 2.113 96 E HA 0.492 4.839 4.350 -0.005 0.000 0.273 96 E C 0.924 177.510 176.600 -0.024 0.000 0.924 96 E CA 0.524 56.906 56.400 -0.031 0.000 0.764 96 E CB 0.823 30.515 29.700 -0.014 0.000 1.104 96 E HN 1.213 nan 8.360 nan 0.000 0.406 97 G N 5.238 114.021 108.800 -0.029 0.000 2.591 97 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.298 97 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.298 97 G C 0.446 175.335 174.900 -0.018 0.000 1.195 97 G CA 0.543 45.631 45.100 -0.020 0.000 0.989 97 G HN 0.679 nan 8.290 nan 0.000 0.551 98 D N 1.421 121.818 120.400 -0.005 0.000 2.463 98 D HA 0.270 4.907 4.640 -0.005 0.000 0.224 98 D C 0.964 177.273 176.300 0.015 0.000 1.174 98 D CA 0.127 54.129 54.000 0.003 0.000 0.829 98 D CB -0.113 40.691 40.800 0.007 0.000 0.993 98 D HN 0.348 nan 8.370 nan 0.000 0.497 99 E N 1.043 121.252 120.200 0.015 0.000 2.545 99 E HA -0.019 4.328 4.350 -0.005 0.000 0.271 99 E C 1.488 178.118 176.600 0.051 0.000 1.508 99 E CA -0.175 56.243 56.400 0.030 0.000 1.774 99 E CB 0.441 30.155 29.700 0.024 0.000 1.460 99 E HN 0.355 nan 8.360 nan 0.000 0.449 100 L N 1.271 122.529 121.223 0.059 0.000 1.971 100 L HA -0.271 4.066 4.340 -0.005 0.000 0.215 100 L C 1.678 178.635 176.870 0.146 0.000 1.072 100 L CA 2.117 57.017 54.840 0.101 0.000 0.758 100 L CB -0.297 41.816 42.059 0.091 0.000 0.889 100 L HN 0.046 nan 8.230 nan 0.000 0.433 101 E N -0.583 119.690 120.200 0.122 0.000 2.070 101 E HA -0.248 4.099 4.350 -0.005 0.000 0.197 101 E C 2.236 178.908 176.600 0.120 0.000 1.004 101 E CA 1.634 58.119 56.400 0.141 0.000 0.805 101 E CB -0.327 29.442 29.700 0.116 0.000 0.744 101 E HN 0.549 nan 8.360 nan 0.000 0.451 102 Q N -0.325 119.530 119.800 0.092 0.000 2.079 102 Q HA -0.035 4.302 4.340 -0.005 0.000 0.200 102 Q C 2.274 178.326 176.000 0.088 0.000 0.974 102 Q CA 1.375 57.221 55.803 0.071 0.000 0.840 102 Q CB -0.325 28.445 28.738 0.054 0.000 0.898 102 Q HN 0.332 nan 8.270 nan 0.000 0.430 103 A N 1.104 124.001 122.820 0.128 0.000 1.902 103 A HA -0.239 4.079 4.320 -0.005 0.000 0.217 103 A C 2.077 179.837 177.584 0.292 0.000 1.181 103 A CA 1.553 53.715 52.037 0.209 0.000 0.623 103 A CB -0.496 18.624 19.000 0.200 0.000 0.818 103 A HN 0.393 nan 8.150 nan 0.000 0.443 104 Q N -1.411 118.522 119.800 0.223 0.000 2.084 104 Q HA -0.242 4.095 4.340 -0.005 0.000 0.202 104 Q C 2.311 178.231 176.000 -0.133 0.000 0.978 104 Q CA 1.670 57.475 55.803 0.003 0.000 0.844 104 Q CB -0.160 28.613 28.738 0.058 0.000 0.898 104 Q HN 0.727 nan 8.270 nan 0.000 0.426 105 Q N 1.159 120.919 119.800 -0.067 0.000 2.123 105 Q HA -0.162 4.176 4.340 -0.005 0.000 0.199 105 Q C 1.622 177.574 176.000 -0.081 0.000 0.966 105 Q CA 1.488 57.223 55.803 -0.114 0.000 0.845 105 Q CB -0.020 28.683 28.738 -0.057 0.000 0.907 105 Q HN 0.364 nan 8.270 nan 0.000 0.439 106 E N -1.017 119.174 120.200 -0.015 0.000 2.085 106 E HA -0.218 4.129 4.350 -0.005 0.000 0.194 106 E C 1.949 178.540 176.600 -0.015 0.000 0.994 106 E CA 1.281 57.683 56.400 0.003 0.000 0.801 106 E CB -0.286 29.444 29.700 0.050 0.000 0.743 106 E HN 0.531 nan 8.360 nan 0.000 0.453 107 C N 0.079 119.364 119.300 -0.025 0.000 2.446 107 C HA 0.045 4.502 4.460 -0.005 0.000 0.277 107 C C 2.878 177.771 174.990 -0.161 0.000 1.275 107 C CA 1.149 60.119 59.018 -0.080 0.000 1.727 107 C CB -1.073 26.531 27.740 -0.227 0.000 2.010 107 C HN 0.573 nan 8.230 nan 0.000 0.486 108 A N -0.254 122.432 122.820 -0.224 0.000 1.978 108 A HA -0.215 4.102 4.320 -0.005 0.000 0.220 108 A C 2.174 179.645 177.584 -0.188 0.000 1.170 108 A CA 1.791 53.670 52.037 -0.263 0.000 0.636 108 A CB -0.617 18.182 19.000 -0.336 0.000 0.810 108 A HN 0.741 nan 8.150 nan 0.000 0.448 109 Q N -0.316 119.406 119.800 -0.131 0.000 2.084 109 Q HA -0.119 4.218 4.340 -0.005 0.000 0.202 109 Q C 2.368 178.323 176.000 -0.076 0.000 0.978 109 Q CA 1.720 57.469 55.803 -0.090 0.000 0.844 109 Q CB -0.744 27.960 28.738 -0.056 0.000 0.898 109 Q HN 0.526 nan 8.270 nan 0.000 0.426 110 V N 1.159 121.033 119.914 -0.067 0.000 2.307 110 V HA -0.241 3.877 4.120 -0.005 0.000 0.245 110 V C 2.388 178.438 176.094 -0.074 0.000 1.045 110 V CA 1.415 63.685 62.300 -0.050 0.000 1.024 110 V CB -0.612 31.195 31.823 -0.026 0.000 0.651 110 V HN 0.255 nan 8.190 nan 0.000 0.449 111 I N -0.170 120.331 120.570 -0.114 0.000 2.163 111 I HA -0.359 3.808 4.170 -0.005 0.000 0.243 111 I C 2.713 178.725 176.117 -0.175 0.000 1.085 111 I CA 2.105 63.310 61.300 -0.157 0.000 1.347 111 I CB -0.496 37.374 38.000 -0.216 0.000 1.044 111 I HN 0.390 nan 8.210 nan 0.000 0.408 112 Q N 0.709 120.414 119.800 -0.158 0.000 2.096 112 Q HA -0.286 4.051 4.340 -0.005 0.000 0.204 112 Q C 2.243 178.205 176.000 -0.064 0.000 0.982 112 Q CA 1.840 57.572 55.803 -0.118 0.000 0.850 112 Q CB -0.012 28.666 28.738 -0.100 0.000 0.901 112 Q HN 0.578 nan 8.270 nan 0.000 0.422 113 Q N -0.879 118.892 119.800 -0.047 0.000 2.172 113 Q HA -0.081 4.256 4.340 -0.005 0.000 0.200 113 Q C 1.928 177.948 176.000 0.034 0.000 0.964 113 Q CA 1.030 56.836 55.803 0.004 0.000 0.855 113 Q CB 0.015 28.756 28.738 0.006 0.000 0.918 113 Q HN 0.426 nan 8.270 nan 0.000 0.444 114 A N 0.636 123.444 122.820 -0.021 0.000 1.898 114 A HA -0.116 4.201 4.320 -0.005 0.000 0.214 114 A C 1.941 179.472 177.584 -0.088 0.000 1.183 114 A CA 0.639 52.674 52.037 -0.003 0.000 0.622 114 A CB -0.420 18.560 19.000 -0.035 0.000 0.824 114 A HN 0.223 nan 8.150 nan 0.000 0.444 115 L N 0.120 121.199 121.223 -0.239 0.000 2.103 115 L HA -0.150 4.187 4.340 -0.005 0.000 0.215 115 L C -0.645 175.969 176.870 -0.427 0.000 1.080 115 L CA 2.282 56.840 54.840 -0.470 0.000 0.764 115 L CB -1.645 39.836 42.059 -0.965 0.000 0.890 115 L HN 0.228 nan 8.230 nan 0.000 0.435 116 P HA -0.098 nan 4.420 nan 0.000 0.222 116 P C 0.771 177.744 177.300 -0.545 0.000 1.147 116 P CA 1.476 64.347 63.100 -0.383 0.000 0.790 116 P CB 0.043 31.435 31.700 -0.514 0.000 0.780 117 H N -2.438 116.606 119.070 -0.044 0.000 2.750 117 H HA 0.586 5.139 4.556 -0.005 0.000 0.263 117 H C 0.533 175.849 175.328 -0.019 0.000 0.964 117 H CA 0.140 56.168 56.048 -0.033 0.000 1.205 117 H CB 0.567 30.295 29.762 -0.057 0.000 1.454 117 H HN 0.026 nan 8.280 nan 0.000 0.503 118 A N 0.495 123.330 122.820 0.026 0.000 2.608 118 A HA 0.616 4.933 4.320 -0.005 0.000 0.292 118 A C -1.049 176.513 177.584 -0.038 0.000 1.066 118 A CA -1.064 50.992 52.037 0.031 0.000 0.676 118 A CB 1.496 20.555 19.000 0.097 0.000 1.277 118 A HN -0.020 nan 8.150 nan 0.000 0.413 119 R N -0.026 120.463 120.500 -0.018 0.000 2.528 119 R HA 0.802 5.139 4.340 -0.005 0.000 0.271 119 R C 0.034 176.324 176.300 -0.016 0.000 1.056 119 R CA 0.105 56.183 56.100 -0.037 0.000 1.117 119 R CB 1.266 31.568 30.300 0.004 0.000 1.085 119 R HN 1.147 nan 8.270 nan 0.000 0.530 120 A N 1.926 124.731 122.820 -0.024 0.000 2.423 120 A HA 0.772 5.090 4.320 -0.005 0.000 0.304 120 A C -0.727 176.879 177.584 0.036 0.000 1.104 120 A CA -0.738 51.298 52.037 -0.000 0.000 0.757 120 A CB 1.314 20.296 19.000 -0.031 0.000 1.313 120 A HN 0.597 nan 8.150 nan 0.000 0.423 121 I N 1.274 121.877 120.570 0.056 0.000 2.436 121 I HA 0.408 4.575 4.170 -0.005 0.000 0.289 121 I C -0.988 175.187 176.117 0.095 0.000 1.010 121 I CA -0.882 60.473 61.300 0.091 0.000 1.098 121 I CB 2.049 40.106 38.000 0.095 0.000 1.266 121 I HN 0.304 nan 8.210 nan 0.000 0.434 122 V N 7.130 127.111 119.914 0.112 0.000 2.370 122 V HA 0.442 4.559 4.120 -0.005 0.000 0.283 122 V C -0.068 176.122 176.094 0.161 0.000 1.023 122 V CA -0.565 61.804 62.300 0.115 0.000 0.857 122 V CB 1.475 33.338 31.823 0.068 0.000 0.985 122 V HN 0.467 nan 8.190 nan 0.000 0.443 123 L N 4.944 126.272 121.223 0.175 0.000 2.280 123 L HA 0.843 5.180 4.340 -0.005 0.000 0.287 123 L C 0.753 177.757 176.870 0.224 0.000 1.023 123 L CA 0.011 54.964 54.840 0.188 0.000 0.819 123 L CB 1.303 43.465 42.059 0.172 0.000 1.212 123 L HN 0.805 nan 8.230 nan 0.000 0.420 124 G N 1.436 110.381 108.800 0.242 0.000 3.252 124 G HA2 0.694 4.652 3.960 -0.005 0.000 0.181 124 G HA3 0.694 4.652 3.960 -0.005 0.000 0.181 124 G C -0.024 174.981 174.900 0.175 0.000 1.187 124 G CA 0.146 45.410 45.100 0.273 0.000 0.886 124 G HN 0.616 nan 8.290 nan 0.000 0.615 125 G N -0.765 108.118 108.800 0.138 0.000 3.441 125 G HA2 0.508 4.465 3.960 -0.005 0.000 0.195 125 G HA3 0.508 4.465 3.960 -0.005 0.000 0.195 125 G C 0.798 175.774 174.900 0.125 0.000 1.633 125 G CA 0.410 45.538 45.100 0.047 0.000 0.895 125 G HN 1.019 nan 8.290 nan 0.000 0.654 126 G N -1.733 107.137 108.800 0.117 0.000 2.716 126 G HA2 0.235 4.192 3.960 -0.005 0.000 0.251 126 G HA3 0.235 4.192 3.960 -0.005 0.000 0.251 126 G C 0.531 175.591 174.900 0.267 0.000 1.224 126 G CA -0.103 45.095 45.100 0.164 0.000 0.891 126 G HN 0.420 nan 8.290 nan 0.000 0.561 127 H N 0.274 119.440 119.070 0.159 0.000 2.563 127 H HA -0.042 4.511 4.556 -0.005 0.000 0.272 127 H C 2.402 177.812 175.328 0.137 0.000 1.005 127 H CA 0.925 57.081 56.048 0.180 0.000 1.171 127 H CB 0.188 30.068 29.762 0.196 0.000 1.351 127 H HN 0.745 nan 8.280 nan 0.000 0.602 128 E N 0.036 120.399 120.200 0.273 0.000 2.409 128 E HA -0.143 4.204 4.350 -0.005 0.000 0.198 128 E C 2.106 178.847 176.600 0.235 0.000 1.024 128 E CA 0.355 56.876 56.400 0.201 0.000 0.861 128 E CB -0.592 29.240 29.700 0.219 0.000 0.788 128 E HN 0.539 nan 8.360 nan 0.000 0.521 129 I N 1.181 121.936 120.570 0.309 0.000 2.454 129 I HA -0.242 3.925 4.170 -0.005 0.000 0.254 129 I C 2.314 178.459 176.117 0.047 0.000 1.156 129 I CA 1.077 62.436 61.300 0.098 0.000 1.433 129 I CB -0.097 38.067 38.000 0.273 0.000 1.082 129 I HN 0.130 nan 8.210 nan 0.000 0.432 130 A N 0.607 123.536 122.820 0.181 0.000 1.972 130 A HA -0.285 4.032 4.320 -0.005 0.000 0.219 130 A C 2.287 179.941 177.584 0.118 0.000 1.169 130 A CA 1.568 53.711 52.037 0.177 0.000 0.635 130 A CB -1.232 17.677 19.000 -0.152 0.000 0.810 130 A HN 0.828 nan 8.150 nan 0.000 0.446 131 W N 0.345 121.534 121.300 -0.186 0.000 2.436 131 W HA -0.066 4.591 4.660 -0.005 0.000 0.284 131 W C 2.190 178.615 176.519 -0.157 0.000 1.225 131 W CA 1.018 58.259 57.345 -0.174 0.000 1.271 131 W CB 0.050 29.386 29.460 -0.206 0.000 1.114 131 W HN 0.432 nan 8.180 nan 0.000 0.559 132 A N 0.554 123.209 122.820 -0.275 0.000 1.873 132 A HA -0.168 4.149 4.320 -0.005 0.000 0.215 132 A C 1.860 179.183 177.584 -0.435 0.000 1.186 132 A CA 2.282 54.028 52.037 -0.485 0.000 0.616 132 A CB -1.274 17.315 19.000 -0.685 0.000 0.823 132 A HN 0.258 nan 8.150 nan 0.000 0.442 133 T N -0.774 113.591 114.554 -0.315 0.000 2.708 133 T HA -0.123 4.224 4.350 -0.005 0.000 0.266 133 T C 1.647 176.082 174.700 -0.441 0.000 1.037 133 T CA 1.582 63.478 62.100 -0.340 0.000 1.146 133 T CB -0.400 68.309 68.868 -0.265 0.000 0.865 133 T HN 0.430 nan 8.240 nan 0.000 0.435 134 F N 1.817 121.486 119.950 -0.468 0.000 2.134 134 F HA -0.099 4.425 4.527 -0.005 0.000 0.299 134 F C 2.570 178.081 175.800 -0.482 0.000 1.097 134 F CA 1.299 59.068 58.000 -0.384 0.000 1.264 134 F CB -0.426 38.526 39.000 -0.079 0.000 1.001 134 F HN 0.126 nan 8.300 nan 0.000 0.479 135 Q N -0.177 119.198 119.800 -0.710 0.000 2.061 135 Q HA -0.176 4.161 4.340 -0.005 0.000 0.204 135 Q C 2.536 178.169 176.000 -0.610 0.000 0.984 135 Q CA 1.524 56.810 55.803 -0.861 0.000 0.846 135 Q CB -0.962 27.184 28.738 -0.985 0.000 0.902 135 Q HN 0.591 nan 8.270 nan 0.000 0.421 136 G N 1.084 109.581 108.800 -0.505 0.000 2.446 136 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.217 136 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.217 136 G C 1.370 176.023 174.900 -0.411 0.000 1.168 136 G CA 0.880 45.747 45.100 -0.388 0.000 0.771 136 G HN 0.260 nan 8.290 nan 0.000 0.551 137 L N 1.299 122.212 121.223 -0.516 0.000 2.017 137 L HA 0.175 4.512 4.340 -0.005 0.000 0.208 137 L C 3.088 179.645 176.870 -0.522 0.000 1.073 137 L CA 2.235 56.732 54.840 -0.571 0.000 0.745 137 L CB -0.790 40.951 42.059 -0.530 0.000 0.894 137 L HN 0.238 nan 8.230 nan 0.000 0.432 138 A N -1.096 121.408 122.820 -0.527 0.000 1.877 138 A HA -0.267 4.051 4.320 -0.005 0.000 0.216 138 A C 2.201 179.811 177.584 0.044 0.000 1.186 138 A CA 1.862 53.823 52.037 -0.126 0.000 0.620 138 A CB -0.671 18.034 19.000 -0.492 0.000 0.822 138 A HN 0.645 nan 8.150 nan 0.000 0.443 139 Q N -1.441 118.274 119.800 -0.142 0.000 2.170 139 Q HA -0.206 4.131 4.340 -0.005 0.000 0.203 139 Q C 2.099 178.063 176.000 -0.059 0.000 0.976 139 Q CA 1.420 57.186 55.803 -0.062 0.000 0.858 139 Q CB -0.334 28.326 28.738 -0.129 0.000 0.907 139 Q HN 0.920 nan 8.270 nan 0.000 0.433 140 H N -0.205 118.710 119.070 -0.258 0.000 2.357 140 H HA -0.132 4.421 4.556 -0.005 0.000 0.301 140 H C 1.520 176.711 175.328 -0.229 0.000 1.082 140 H CA 1.355 57.215 56.048 -0.315 0.000 1.342 140 H CB 0.017 29.465 29.762 -0.523 0.000 1.389 140 H HN 0.198 nan 8.280 nan 0.000 0.511 141 F N 1.138 120.971 119.950 -0.194 0.000 2.102 141 F HA -0.139 4.385 4.527 -0.005 0.000 0.298 141 F C 2.904 178.641 175.800 -0.104 0.000 1.105 141 F CA 0.752 58.614 58.000 -0.230 0.000 1.239 141 F CB -0.906 37.984 39.000 -0.184 0.000 0.991 141 F HN 0.093 nan 8.300 nan 0.000 0.474 142 L N -0.454 120.914 121.223 0.242 0.000 2.012 142 L HA -0.229 4.108 4.340 -0.005 0.000 0.210 142 L C 2.608 179.514 176.870 0.060 0.000 1.073 142 L CA 1.395 56.353 54.840 0.197 0.000 0.748 142 L CB -1.102 41.084 42.059 0.212 0.000 0.891 142 L HN 0.131 nan 8.230 nan 0.000 0.431 143 A N -0.596 122.215 122.820 -0.014 0.000 2.121 143 A HA -0.123 4.194 4.320 -0.005 0.000 0.218 143 A C 1.957 179.482 177.584 -0.098 0.000 1.154 143 A CA 1.746 53.750 52.037 -0.056 0.000 0.679 143 A CB -0.658 18.297 19.000 -0.075 0.000 0.795 143 A HN 0.533 nan 8.150 nan 0.000 0.458 144 T N -5.660 108.803 114.554 -0.151 0.000 3.182 144 T HA 0.459 4.806 4.350 -0.005 0.000 0.277 144 T C 1.156 175.819 174.700 -0.061 0.000 1.013 144 T CA 0.886 62.895 62.100 -0.152 0.000 0.900 144 T CB 0.212 68.888 68.868 -0.320 0.000 1.098 144 T HN 1.560 nan 8.240 nan 0.000 0.543 145 G N 1.050 109.841 108.800 -0.015 0.000 2.179 145 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.260 145 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.260 145 G C 0.078 174.991 174.900 0.022 0.000 0.977 145 G CA -0.108 44.999 45.100 0.012 0.000 0.641 145 G HN 0.731 nan 8.290 nan 0.000 0.533 146 V N 1.784 121.714 119.914 0.028 0.000 2.352 146 V HA 0.195 4.312 4.120 -0.005 0.000 0.253 146 V C 1.689 177.767 176.094 -0.027 0.000 1.083 146 V CA 0.831 63.115 62.300 -0.027 0.000 0.993 146 V CB 0.852 32.620 31.823 -0.092 0.000 1.111 146 V HN 0.418 nan 8.190 nan 0.000 0.490 147 K N 2.693 123.091 120.400 -0.004 0.000 2.025 147 K HA -0.052 4.265 4.320 -0.005 0.000 0.207 147 K C 1.064 177.713 176.600 0.083 0.000 1.049 147 K CA 1.106 57.439 56.287 0.077 0.000 0.933 147 K CB 0.214 32.754 32.500 0.067 0.000 0.714 147 K HN 0.569 nan 8.250 nan 0.000 0.438 148 Q N 0.849 120.568 119.800 -0.134 0.000 3.300 148 Q HA 0.181 4.518 4.340 -0.005 0.000 0.271 148 Q C -2.623 173.059 176.000 -0.530 0.000 0.926 148 Q CA -1.692 53.925 55.803 -0.309 0.000 0.788 148 Q CB 1.436 30.146 28.738 -0.046 0.000 1.385 148 Q HN 0.033 nan 8.270 nan 0.000 0.424 149 P HA 0.057 nan 4.420 nan 0.000 0.271 149 P C -0.822 176.199 177.300 -0.465 0.000 1.216 149 P CA -0.050 62.618 63.100 -0.720 0.000 0.771 149 P CB 0.727 31.637 31.700 -1.317 0.000 0.864 150 R N 3.436 123.799 120.500 -0.229 0.000 2.287 150 R HA 0.440 4.777 4.340 -0.005 0.000 0.327 150 R C -0.033 176.263 176.300 -0.007 0.000 1.109 150 R CA -0.529 55.482 56.100 -0.148 0.000 1.013 150 R CB 0.170 30.339 30.300 -0.219 0.000 1.126 150 R HN 0.519 nan 8.270 nan 0.000 0.503 151 I N 1.487 122.137 120.570 0.135 0.000 2.321 151 I HA 0.251 4.418 4.170 -0.005 0.000 0.291 151 I C 0.871 177.214 176.117 0.378 0.000 0.998 151 I CA -0.505 60.998 61.300 0.339 0.000 1.227 151 I CB 1.892 40.196 38.000 0.507 0.000 1.368 151 I HN 0.534 nan 8.210 nan 0.000 0.466 152 G N 7.440 116.481 108.800 0.402 0.000 2.329 152 G HA2 0.620 4.577 3.960 -0.005 0.000 0.309 152 G HA3 0.620 4.577 3.960 -0.005 0.000 0.309 152 G C -0.473 174.789 174.900 0.603 0.000 1.110 152 G CA -0.402 45.000 45.100 0.503 0.000 0.923 152 G HN 0.525 nan 8.290 nan 0.000 0.430 153 I N 3.188 124.111 120.570 0.589 0.000 2.307 153 I HA 0.298 4.465 4.170 -0.005 0.000 0.289 153 I C -0.160 176.111 176.117 0.256 0.000 1.021 153 I CA -0.335 61.226 61.300 0.436 0.000 1.224 153 I CB 1.331 39.597 38.000 0.444 0.000 1.376 153 I HN 0.239 nan 8.210 nan 0.000 0.470 154 I N 6.037 126.658 120.570 0.085 0.000 2.354 154 I HA 0.282 4.449 4.170 -0.005 0.000 0.286 154 I C -0.367 175.643 176.117 -0.179 0.000 1.007 154 I CA -0.459 60.746 61.300 -0.158 0.000 1.167 154 I CB 1.297 39.271 38.000 -0.043 0.000 1.320 154 I HN 0.516 nan 8.210 nan 0.000 0.458 155 N N 6.318 124.792 118.700 -0.376 0.000 2.392 155 N HA 0.429 5.166 4.740 -0.005 0.000 0.283 155 N C -1.446 173.785 175.510 -0.464 0.000 1.003 155 N CA -0.365 52.533 53.050 -0.252 0.000 0.892 155 N CB 0.897 39.208 38.487 -0.294 0.000 1.193 155 N HN 0.224 nan 8.380 nan 0.000 0.487 156 F N 2.146 122.026 119.950 -0.116 0.000 2.334 156 F HA 0.369 4.894 4.527 -0.005 0.000 0.367 156 F C 0.292 175.990 175.800 -0.169 0.000 1.115 156 F CA -0.376 57.495 58.000 -0.215 0.000 1.116 156 F CB 0.886 39.793 39.000 -0.155 0.000 1.230 156 F HN 0.324 nan 8.300 nan 0.000 0.484 157 D N 1.410 121.730 120.400 -0.134 0.000 2.717 157 D HA 0.405 5.042 4.640 -0.005 0.000 0.223 157 D C 0.054 176.239 176.300 -0.191 0.000 1.240 157 D CA -0.435 53.532 54.000 -0.056 0.000 0.801 157 D CB 2.146 42.986 40.800 0.067 0.000 1.556 157 D HN 0.405 nan 8.370 nan 0.000 0.462 158 A N 1.849 124.585 122.820 -0.141 0.000 2.169 158 A HA 0.093 4.410 4.320 -0.005 0.000 0.212 158 A C 0.193 177.423 177.584 -0.590 0.000 1.153 158 A CA 0.967 52.799 52.037 -0.341 0.000 0.756 158 A CB -0.312 18.504 19.000 -0.307 0.000 0.813 158 A HN 0.541 nan 8.150 nan 0.000 0.471 159 H N -3.466 115.494 119.070 -0.184 0.000 2.569 159 H HA 0.526 5.079 4.556 -0.005 0.000 0.357 159 H C 0.008 175.221 175.328 -0.192 0.000 1.153 159 H CA -0.882 55.059 56.048 -0.179 0.000 1.193 159 H CB 0.836 30.591 29.762 -0.011 0.000 1.602 159 H HN 0.054 nan 8.280 nan 0.000 0.523 160 F N 0.651 120.561 119.950 -0.066 0.000 2.186 160 F HA -0.112 4.413 4.527 -0.005 0.000 0.299 160 F C 0.680 176.549 175.800 0.115 0.000 1.090 160 F CA 1.132 59.084 58.000 -0.081 0.000 1.307 160 F CB -0.035 38.852 39.000 -0.188 0.000 1.019 160 F HN 0.577 nan 8.300 nan 0.000 0.489 161 D N 0.279 120.886 120.400 0.345 0.000 2.723 161 D HA -0.199 4.438 4.640 -0.005 0.000 0.236 161 D C 0.411 176.902 176.300 0.318 0.000 1.138 161 D CA 0.541 54.730 54.000 0.313 0.000 0.676 161 D CB -1.454 39.572 40.800 0.376 0.000 1.069 161 D HN 0.286 nan 8.370 nan 0.000 0.430 162 L N -0.305 121.058 121.223 0.233 0.000 2.965 162 L HA 0.167 4.504 4.340 -0.005 0.000 0.254 162 L C 1.306 178.217 176.870 0.069 0.000 1.220 162 L CA -0.394 54.531 54.840 0.141 0.000 1.023 162 L CB 0.267 42.372 42.059 0.077 0.000 1.355 162 L HN -0.144 nan 8.230 nan 0.000 0.545 163 R N 0.510 121.055 120.500 0.075 0.000 2.734 163 R HA 0.083 4.420 4.340 -0.005 0.000 0.266 163 R C 0.585 176.918 176.300 0.055 0.000 1.044 163 R CA 0.145 56.274 56.100 0.048 0.000 1.128 163 R CB 0.428 30.756 30.300 0.046 0.000 1.010 163 R HN 0.114 nan 8.270 nan 0.000 0.461 164 T N -0.024 114.532 114.554 0.005 0.000 2.901 164 T HA 0.152 4.499 4.350 -0.005 0.000 0.301 164 T C 0.708 175.383 174.700 -0.041 0.000 1.012 164 T CA -0.518 61.536 62.100 -0.076 0.000 1.135 164 T CB 0.288 69.076 68.868 -0.133 0.000 0.936 164 T HN 0.614 nan 8.240 nan 0.000 0.539 165 F N -0.801 119.041 119.950 -0.180 0.000 2.724 165 F HA 0.593 5.117 4.527 -0.005 0.000 0.306 165 F C 0.384 176.094 175.800 -0.150 0.000 1.100 165 F CA -0.897 56.999 58.000 -0.174 0.000 1.255 165 F CB 0.343 39.196 39.000 -0.244 0.000 1.072 165 F HN 0.552 nan 8.300 nan 0.000 0.589 166 E N 1.288 121.055 120.200 -0.722 0.000 2.343 166 E HA 0.447 4.794 4.350 -0.005 0.000 0.260 166 E C -1.382 175.001 176.600 -0.362 0.000 0.908 166 E CA -0.379 55.737 56.400 -0.472 0.000 0.814 166 E CB 1.546 30.903 29.700 -0.572 0.000 1.302 166 E HN 0.122 nan 8.360 nan 0.000 0.408 167 S N 3.278 118.857 115.700 -0.202 0.000 2.541 167 S HA 0.376 4.843 4.470 -0.005 0.000 0.280 167 S C -0.355 174.190 174.600 -0.091 0.000 1.112 167 S CA -0.602 57.512 58.200 -0.144 0.000 0.925 167 S CB 1.136 64.264 63.200 -0.120 0.000 1.067 167 S HN 0.502 nan 8.310 nan 0.000 0.479 168 E N 3.448 123.604 120.200 -0.074 0.000 2.370 168 E HA 0.239 4.586 4.350 -0.005 0.000 0.194 168 E C 0.626 177.202 176.600 -0.040 0.000 1.057 168 E CA 0.000 56.370 56.400 -0.050 0.000 1.011 168 E CB 0.313 29.987 29.700 -0.043 0.000 1.132 168 E HN 0.552 nan 8.360 nan 0.000 0.450 169 L N -0.585 120.612 121.223 -0.043 0.000 2.803 169 L HA 0.426 4.763 4.340 -0.005 0.000 0.246 169 L C 0.028 176.881 176.870 -0.028 0.000 1.100 169 L CA 0.073 54.894 54.840 -0.032 0.000 0.919 169 L CB 0.836 42.875 42.059 -0.033 0.000 1.285 169 L HN 0.058 nan 8.230 nan 0.000 0.522 170 A N -0.064 122.736 122.820 -0.033 0.000 2.608 170 A HA 0.635 4.953 4.320 -0.005 0.000 0.292 170 A C -2.695 174.872 177.584 -0.029 0.000 1.066 170 A CA -0.718 51.303 52.037 -0.026 0.000 0.676 170 A CB 0.759 19.746 19.000 -0.022 0.000 1.277 170 A HN -0.059 nan 8.150 nan 0.000 0.413 171 P HA 0.349 nan 4.420 nan 0.000 0.247 171 P C -0.123 177.169 177.300 -0.014 0.000 1.756 171 P CA 0.162 63.252 63.100 -0.017 0.000 1.117 171 P CB -0.170 31.525 31.700 -0.009 0.000 1.869 172 V N 1.328 121.228 119.914 -0.024 0.000 3.096 172 V HA 0.715 4.832 4.120 -0.005 0.000 0.319 172 V C 0.066 176.162 176.094 0.002 0.000 1.082 172 V CA -0.980 61.312 62.300 -0.014 0.000 1.022 172 V CB 1.986 33.791 31.823 -0.030 0.000 1.103 172 V HN 0.271 nan 8.190 nan 0.000 0.455 173 R N 0.676 121.193 120.500 0.027 0.000 2.752 173 R HA 0.531 4.868 4.340 -0.005 0.000 0.271 173 R C -3.037 173.302 176.300 0.066 0.000 1.026 173 R CA -1.844 54.288 56.100 0.052 0.000 0.901 173 R CB 2.006 32.326 30.300 0.034 0.000 1.243 173 R HN 0.482 nan 8.270 nan 0.000 0.463 174 P HA 0.030 nan 4.420 nan 0.000 0.267 174 P C -0.640 176.647 177.300 -0.021 0.000 1.200 174 P CA 0.271 63.341 63.100 -0.050 0.000 0.772 174 P CB 0.851 32.453 31.700 -0.163 0.000 0.855 175 S N -0.491 115.187 115.700 -0.036 0.000 2.873 175 S HA 0.293 4.760 4.470 -0.005 0.000 0.303 175 S C 0.988 175.590 174.600 0.004 0.000 1.222 175 S CA 0.194 58.395 58.200 0.002 0.000 0.923 175 S CB 0.270 63.476 63.200 0.011 0.000 1.286 175 S HN 0.304 nan 8.310 nan 0.000 0.571 176 S N -0.434 115.286 115.700 0.032 0.000 2.522 176 S HA 0.204 4.671 4.470 -0.005 0.000 0.227 176 S C 1.426 176.050 174.600 0.041 0.000 0.986 176 S CA 0.776 59.014 58.200 0.063 0.000 0.929 176 S CB -0.843 62.407 63.200 0.083 0.000 0.769 176 S HN 1.345 nan 8.310 nan 0.000 0.529 177 G N 0.972 109.781 108.800 0.015 0.000 3.159 177 G HA2 0.236 4.193 3.960 -0.005 0.000 0.232 177 G HA3 0.236 4.193 3.960 -0.005 0.000 0.232 177 G C 1.027 175.944 174.900 0.027 0.000 1.116 177 G CA 0.500 45.619 45.100 0.030 0.000 0.767 177 G HN 0.652 nan 8.290 nan 0.000 0.547 178 T N -2.609 111.921 114.554 -0.039 0.000 3.003 178 T HA 0.235 4.582 4.350 -0.005 0.000 0.261 178 T C -0.466 174.074 174.700 -0.266 0.000 1.003 178 T CA -0.079 61.972 62.100 -0.081 0.000 0.917 178 T CB 0.409 69.241 68.868 -0.061 0.000 1.084 178 T HN 0.010 nan 8.240 nan 0.000 0.522 179 P HA -0.130 nan 4.420 nan 0.000 0.217 179 P C 0.800 177.714 177.300 -0.644 0.000 1.158 179 P CA 1.316 64.078 63.100 -0.564 0.000 0.887 179 P CB -0.292 30.972 31.700 -0.726 0.000 0.792 180 F N -1.278 118.559 119.950 -0.189 0.000 2.502 180 F HA -0.023 4.501 4.527 -0.005 0.000 0.298 180 F C 2.225 177.903 175.800 -0.204 0.000 1.111 180 F CA 0.761 58.626 58.000 -0.224 0.000 1.445 180 F CB -1.189 37.552 39.000 -0.432 0.000 1.081 180 F HN -0.020 nan 8.300 nan 0.000 0.558 181 N N 0.695 119.351 118.700 -0.072 0.000 2.207 181 N HA -0.144 4.593 4.740 -0.005 0.000 0.182 181 N C 1.692 177.139 175.510 -0.105 0.000 1.020 181 N CA 1.192 54.228 53.050 -0.023 0.000 0.858 181 N CB -0.115 38.430 38.487 0.097 0.000 0.991 181 N HN 0.353 nan 8.380 nan 0.000 0.427 182 Q N 0.175 119.663 119.800 -0.520 0.000 2.124 182 Q HA -0.040 4.297 4.340 -0.005 0.000 0.202 182 Q C 2.216 177.883 176.000 -0.556 0.000 0.977 182 Q CA 1.128 56.324 55.803 -1.012 0.000 0.850 182 Q CB 0.051 27.683 28.738 -1.844 0.000 0.901 182 Q HN 0.456 nan 8.270 nan 0.000 0.429 183 I N 0.124 120.497 120.570 -0.330 0.000 2.226 183 I HA -0.306 3.861 4.170 -0.005 0.000 0.245 183 I C 2.620 178.723 176.117 -0.024 0.000 1.100 183 I CA 1.223 62.466 61.300 -0.096 0.000 1.374 183 I CB -0.554 37.319 38.000 -0.212 0.000 1.057 183 I HN 0.390 nan 8.210 nan 0.000 0.413 184 H N 0.444 119.251 119.070 -0.439 0.000 2.321 184 H HA -0.250 4.303 4.556 -0.005 0.000 0.300 184 H C 2.297 177.534 175.328 -0.153 0.000 1.087 184 H CA 2.180 57.774 56.048 -0.756 0.000 1.319 184 H CB -0.080 28.950 29.762 -1.220 0.000 1.379 184 H HN 0.346 nan 8.280 nan 0.000 0.501 185 H N -0.454 118.434 119.070 -0.304 0.000 2.319 185 H HA -0.146 4.407 4.556 -0.005 0.000 0.299 185 H C 2.147 177.415 175.328 -0.100 0.000 1.092 185 H CA 1.990 57.920 56.048 -0.196 0.000 1.302 185 H CB -0.699 29.097 29.762 0.056 0.000 1.373 185 H HN 0.353 nan 8.280 nan 0.000 0.497 186 F N 0.208 120.183 119.950 0.043 0.000 2.095 186 F HA -0.291 4.234 4.527 -0.005 0.000 0.298 186 F C 2.410 178.204 175.800 -0.010 0.000 1.104 186 F CA 1.551 59.617 58.000 0.111 0.000 1.232 186 F CB -0.736 38.506 39.000 0.404 0.000 0.987 186 F HN 0.185 nan 8.300 nan 0.000 0.475 187 C N 0.601 120.075 119.300 0.290 0.000 2.413 187 C HA -0.214 4.243 4.460 -0.005 0.000 0.276 187 C C 2.801 177.761 174.990 -0.050 0.000 1.236 187 C CA 1.028 60.189 59.018 0.237 0.000 1.735 187 C CB -1.202 26.834 27.740 0.494 0.000 2.031 187 C HN 0.538 nan 8.230 nan 0.000 0.474 188 Q N 0.639 120.321 119.800 -0.196 0.000 2.062 188 Q HA -0.257 4.080 4.340 -0.005 0.000 0.209 188 Q C 2.103 177.973 176.000 -0.217 0.000 0.996 188 Q CA 1.876 57.538 55.803 -0.236 0.000 0.859 188 Q CB -0.659 27.826 28.738 -0.422 0.000 0.920 188 Q HN 0.759 nan 8.270 nan 0.000 0.415 189 Q N -0.325 119.300 119.800 -0.290 0.000 2.297 189 Q HA -0.100 4.237 4.340 -0.005 0.000 0.204 189 Q C 1.801 177.581 176.000 -0.366 0.000 0.962 189 Q CA 0.607 56.234 55.803 -0.294 0.000 0.879 189 Q CB 0.162 28.725 28.738 -0.292 0.000 0.947 189 Q HN 0.298 nan 8.270 nan 0.000 0.462 190 Q N -0.858 118.624 119.800 -0.531 0.000 2.402 190 Q HA 0.080 4.417 4.340 -0.005 0.000 0.206 190 Q C 1.028 176.836 176.000 -0.321 0.000 0.919 190 Q CA 0.883 56.290 55.803 -0.661 0.000 0.923 190 Q CB 0.987 28.846 28.738 -1.465 0.000 1.048 190 Q HN 0.516 nan 8.270 nan 0.000 0.515 191 G N 0.314 109.031 108.800 -0.138 0.000 2.137 191 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.237 191 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.237 191 G C -0.633 174.454 174.900 0.312 0.000 1.002 191 G CA -0.018 45.124 45.100 0.071 0.000 0.702 191 G HN 0.069 nan 8.290 nan 0.000 0.515 192 W N 0.727 122.081 121.300 0.090 0.000 2.509 192 W HA 0.615 5.272 4.660 -0.005 0.000 0.351 192 W C 0.239 176.873 176.519 0.192 0.000 1.107 192 W CA -1.711 55.726 57.345 0.152 0.000 1.264 192 W CB 0.510 30.119 29.460 0.248 0.000 1.312 192 W HN 0.014 nan 8.180 nan 0.000 0.608 193 D N 1.067 121.716 120.400 0.415 0.000 2.341 193 D HA 0.073 4.710 4.640 -0.005 0.000 0.245 193 D C -0.761 175.836 176.300 0.495 0.000 1.106 193 D CA -0.104 54.107 54.000 0.351 0.000 0.905 193 D CB 1.054 41.966 40.800 0.187 0.000 1.202 193 D HN 0.095 nan 8.370 nan 0.000 0.426 194 F N 2.829 122.993 119.950 0.358 0.000 2.309 194 F HA 0.130 4.654 4.527 -0.005 0.000 0.366 194 F C -0.341 175.721 175.800 0.435 0.000 1.104 194 F CA -0.770 57.476 58.000 0.410 0.000 1.179 194 F CB 0.083 39.360 39.000 0.463 0.000 1.437 194 F HN 0.223 nan 8.300 nan 0.000 0.528 195 H N 5.657 124.710 119.070 -0.027 0.000 2.787 195 H HA 0.251 4.804 4.556 -0.005 0.000 0.275 195 H C -1.723 173.662 175.328 0.094 0.000 1.183 195 H CA -0.210 55.816 56.048 -0.037 0.000 1.290 195 H CB -0.057 29.622 29.762 -0.139 0.000 1.438 195 H HN 0.533 nan 8.280 nan 0.000 0.487 196 Y N 3.423 123.585 120.300 -0.230 0.000 2.376 196 Y HA 0.630 5.177 4.550 -0.005 0.000 0.340 196 Y C -1.438 174.404 175.900 -0.097 0.000 0.965 196 Y CA -1.509 56.448 58.100 -0.238 0.000 1.078 196 Y CB 1.087 39.118 38.460 -0.715 0.000 1.193 196 Y HN 0.667 nan 8.280 nan 0.000 0.452 197 A N 4.724 127.119 122.820 -0.708 0.000 2.330 197 A HA 0.612 4.929 4.320 -0.005 0.000 0.313 197 A C -1.431 175.410 177.584 -1.239 0.000 1.124 197 A CA -0.562 50.851 52.037 -1.039 0.000 0.774 197 A CB 0.509 18.699 19.000 -1.351 0.000 1.198 197 A HN 0.855 nan 8.150 nan 0.000 0.465 198 C N 5.227 123.842 119.300 -1.141 0.000 2.291 198 C HA 0.671 5.128 4.460 -0.005 0.000 0.322 198 C C -0.619 173.856 174.990 -0.858 0.000 1.205 198 C CA -0.586 57.862 59.018 -0.950 0.000 1.495 198 C CB -1.518 25.786 27.740 -0.726 0.000 2.127 198 C HN 0.731 nan 8.230 nan 0.000 0.452 199 L N 6.165 126.844 121.223 -0.907 0.000 2.282 199 L HA 0.620 4.957 4.340 -0.005 0.000 0.288 199 L C 1.187 177.766 176.870 -0.485 0.000 1.033 199 L CA 0.279 54.661 54.840 -0.764 0.000 0.807 199 L CB 1.354 42.801 42.059 -1.019 0.000 1.209 199 L HN 0.963 nan 8.230 nan 0.000 0.423 200 G N 2.400 111.082 108.800 -0.198 0.000 2.131 200 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.223 200 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.223 200 G C -0.075 174.669 174.900 -0.259 0.000 0.990 200 G CA -0.026 44.974 45.100 -0.167 0.000 0.671 200 G HN 0.469 nan 8.290 nan 0.000 0.521 201 V N 1.005 120.695 119.914 -0.374 0.000 2.673 201 V HA 0.565 4.682 4.120 -0.005 0.000 0.303 201 V C 0.978 176.877 176.094 -0.325 0.000 1.046 201 V CA 0.917 62.903 62.300 -0.523 0.000 1.126 201 V CB 1.602 32.839 31.823 -0.975 0.000 0.934 201 V HN 1.018 nan 8.190 nan 0.000 0.487 202 S N 5.867 121.369 115.700 -0.330 0.000 2.438 202 S HA 0.338 4.805 4.470 -0.005 0.000 0.293 202 S C 0.952 175.521 174.600 -0.051 0.000 1.141 202 S CA -0.464 57.630 58.200 -0.176 0.000 1.080 202 S CB 0.726 63.804 63.200 -0.204 0.000 0.978 202 S HN 0.879 nan 8.310 nan 0.000 0.479 203 R N 3.674 124.218 120.500 0.073 0.000 2.237 203 R HA 0.028 4.365 4.340 -0.005 0.000 0.219 203 R C 1.699 178.060 176.300 0.102 0.000 1.080 203 R CA 1.306 57.518 56.100 0.186 0.000 0.995 203 R CB -0.358 29.916 30.300 -0.043 0.000 0.875 203 R HN 0.734 nan 8.270 nan 0.000 0.462 204 A N -0.733 122.102 122.820 0.025 0.000 2.123 204 A HA 0.058 4.376 4.320 -0.005 0.000 0.214 204 A C 1.637 179.231 177.584 0.016 0.000 1.152 204 A CA 0.776 52.822 52.037 0.015 0.000 0.728 204 A CB 0.242 19.239 19.000 -0.006 0.000 0.814 204 A HN 0.304 nan 8.150 nan 0.000 0.464 205 S N 0.319 116.004 115.700 -0.026 0.000 2.524 205 S HA 0.151 4.618 4.470 -0.005 0.000 0.215 205 S C 0.248 174.856 174.600 0.014 0.000 0.986 205 S CA -0.392 57.775 58.200 -0.055 0.000 0.911 205 S CB 0.060 63.072 63.200 -0.314 0.000 0.805 205 S HN 0.570 nan 8.310 nan 0.000 0.501 206 N N 2.526 121.270 118.700 0.073 0.000 2.399 206 N HA 0.228 4.966 4.740 -0.005 0.000 0.284 206 N C -0.455 175.219 175.510 0.273 0.000 1.025 206 N CA -0.096 53.035 53.050 0.136 0.000 0.885 206 N CB 2.044 40.507 38.487 -0.040 0.000 1.339 206 N HN 0.237 nan 8.380 nan 0.000 0.487 207 T N -0.720 113.952 114.554 0.197 0.000 2.766 207 T HA 0.193 4.541 4.350 -0.005 0.000 0.295 207 T C -1.636 173.218 174.700 0.257 0.000 1.024 207 T CA -1.009 61.200 62.100 0.182 0.000 1.018 207 T CB 0.984 69.917 68.868 0.109 0.000 1.002 207 T HN 0.141 nan 8.240 nan 0.000 0.532 208 P HA -0.101 nan 4.420 nan 0.000 0.217 208 P C 1.683 179.077 177.300 0.156 0.000 1.148 208 P CA 1.611 64.814 63.100 0.170 0.000 0.828 208 P CB -0.350 31.395 31.700 0.076 0.000 0.783 209 A N -0.761 122.119 122.820 0.100 0.000 1.883 209 A HA -0.198 4.119 4.320 -0.005 0.000 0.217 209 A C 2.183 179.775 177.584 0.014 0.000 1.186 209 A CA 1.614 53.680 52.037 0.050 0.000 0.624 209 A CB -1.640 17.379 19.000 0.033 0.000 0.822 209 A HN 0.141 nan 8.150 nan 0.000 0.444 210 L N -2.347 118.885 121.223 0.015 0.000 2.093 210 L HA -0.122 4.215 4.340 -0.005 0.000 0.208 210 L C 2.425 179.055 176.870 -0.400 0.000 1.085 210 L CA 1.070 55.830 54.840 -0.133 0.000 0.755 210 L CB -0.444 41.599 42.059 -0.027 0.000 0.904 210 L HN 0.379 nan 8.230 nan 0.000 0.435 211 F N 0.273 120.116 119.950 -0.179 0.000 2.186 211 F HA -0.176 4.348 4.527 -0.005 0.000 0.299 211 F C 2.513 178.202 175.800 -0.185 0.000 1.090 211 F CA 1.300 59.152 58.000 -0.247 0.000 1.307 211 F CB -0.245 38.736 39.000 -0.032 0.000 1.019 211 F HN 0.049 nan 8.300 nan 0.000 0.489 212 E N -0.304 119.940 120.200 0.073 0.000 2.077 212 E HA -0.263 4.084 4.350 -0.005 0.000 0.193 212 E C 2.212 178.794 176.600 -0.031 0.000 0.989 212 E CA 1.163 57.586 56.400 0.038 0.000 0.800 212 E CB -0.129 29.592 29.700 0.035 0.000 0.746 212 E HN 0.137 nan 8.360 nan 0.000 0.452 213 R N 0.968 121.408 120.500 -0.100 0.000 2.081 213 R HA -0.114 4.224 4.340 -0.005 0.000 0.235 213 R C 2.030 178.230 176.300 -0.166 0.000 1.131 213 R CA 1.621 57.645 56.100 -0.128 0.000 0.960 213 R CB -0.489 29.724 30.300 -0.145 0.000 0.856 213 R HN 0.141 nan 8.270 nan 0.000 0.436 214 A N 0.694 123.316 122.820 -0.330 0.000 1.877 214 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 214 A C 1.711 179.301 177.584 0.011 0.000 1.186 214 A CA 1.921 53.769 52.037 -0.315 0.000 0.620 214 A CB -0.667 17.745 19.000 -0.980 0.000 0.822 214 A HN 0.452 nan 8.150 nan 0.000 0.443 215 D N -0.443 120.000 120.400 0.073 0.000 2.117 215 D HA -0.146 4.491 4.640 -0.005 0.000 0.198 215 D C 1.881 178.229 176.300 0.080 0.000 0.982 215 D CA 1.479 55.561 54.000 0.137 0.000 0.828 215 D CB -0.319 40.571 40.800 0.150 0.000 0.967 215 D HN 0.590 nan 8.370 nan 0.000 0.464 216 K N 0.818 121.239 120.400 0.035 0.000 2.063 216 K HA -0.107 4.210 4.320 -0.005 0.000 0.208 216 K C 1.841 178.454 176.600 0.021 0.000 1.048 216 K CA 0.851 57.150 56.287 0.020 0.000 0.928 216 K CB -0.107 32.386 32.500 -0.011 0.000 0.713 216 K HN 0.159 nan 8.250 nan 0.000 0.442 217 L N 0.083 121.308 121.223 0.003 0.000 2.599 217 L HA 0.137 4.474 4.340 -0.005 0.000 0.230 217 L C 0.967 177.956 176.870 0.200 0.000 1.141 217 L CA 0.399 55.253 54.840 0.023 0.000 0.877 217 L CB -0.125 41.877 42.059 -0.095 0.000 1.009 217 L HN 0.531 nan 8.230 nan 0.000 0.447 218 G N 0.822 109.723 108.800 0.168 0.000 2.198 218 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.257 218 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.257 218 G C 0.162 175.198 174.900 0.226 0.000 1.042 218 G CA 0.067 45.280 45.100 0.188 0.000 0.791 218 G HN 0.134 nan 8.290 nan 0.000 0.502 219 V N -0.036 120.023 119.914 0.242 0.000 2.614 219 V HA 0.441 4.558 4.120 -0.005 0.000 0.291 219 V C 0.634 176.845 176.094 0.194 0.000 1.049 219 V CA -0.105 62.335 62.300 0.235 0.000 1.038 219 V CB 1.123 33.100 31.823 0.257 0.000 0.980 219 V HN 0.442 nan 8.190 nan 0.000 0.481 220 W N 8.874 130.123 121.300 -0.085 0.000 2.316 220 W HA 0.614 5.271 4.660 -0.004 0.000 0.308 220 W C -0.912 175.461 176.519 -0.244 0.000 1.106 220 W CA -1.385 55.837 57.345 -0.204 0.000 1.262 220 W CB 0.460 29.818 29.460 -0.170 0.000 1.233 220 W HN 0.604 nan 8.180 nan 0.000 0.447 221 Y N 3.892 123.831 120.300 -0.601 0.000 2.512 221 Y HA 0.778 5.325 4.550 -0.005 0.000 0.348 221 Y C -1.632 173.818 175.900 -0.749 0.000 0.990 221 Y CA -2.238 55.402 58.100 -0.767 0.000 1.033 221 Y CB 0.993 39.285 38.460 -0.281 0.000 1.259 221 Y HN 0.069 nan 8.280 nan 0.000 0.461 222 V N 2.959 122.475 119.914 -0.662 0.000 2.407 222 V HA 0.293 4.410 4.120 -0.005 0.000 0.291 222 V C -0.294 175.568 176.094 -0.387 0.000 1.018 222 V CA -0.963 60.931 62.300 -0.676 0.000 0.842 222 V CB 1.254 32.346 31.823 -1.218 0.000 0.996 222 V HN 0.865 nan 8.190 nan 0.000 0.426 223 E N 2.505 122.580 120.200 -0.208 0.000 2.390 223 E HA 0.040 4.387 4.350 -0.005 0.000 0.261 223 E C 0.465 177.043 176.600 -0.037 0.000 1.076 223 E CA -0.043 56.304 56.400 -0.090 0.000 0.905 223 E CB 0.893 30.591 29.700 -0.002 0.000 0.984 223 E HN 0.890 nan 8.360 nan 0.000 0.427 224 D N 3.046 123.459 120.400 0.022 0.000 2.133 224 D HA -0.316 4.321 4.640 -0.005 0.000 0.192 224 D C 1.435 177.833 176.300 0.164 0.000 1.001 224 D CA 1.873 55.945 54.000 0.120 0.000 0.844 224 D CB -0.318 40.480 40.800 -0.004 0.000 0.944 224 D HN 0.534 nan 8.370 nan 0.000 0.447 225 K N 0.375 120.811 120.400 0.060 0.000 2.442 225 K HA 0.149 4.466 4.320 -0.005 0.000 0.198 225 K C 1.920 178.545 176.600 0.043 0.000 1.042 225 K CA 1.077 57.396 56.287 0.052 0.000 0.958 225 K CB -0.128 32.384 32.500 0.020 0.000 0.766 225 K HN 0.204 nan 8.250 nan 0.000 0.474 226 A N 0.973 123.776 122.820 -0.029 0.000 2.169 226 A HA 0.156 4.473 4.320 -0.005 0.000 0.212 226 A C 0.055 177.593 177.584 -0.077 0.000 1.153 226 A CA -0.101 51.886 52.037 -0.083 0.000 0.756 226 A CB -0.314 18.544 19.000 -0.237 0.000 0.813 226 A HN 0.249 nan 8.150 nan 0.000 0.471 227 F N 1.357 121.323 119.950 0.027 0.000 2.445 227 F HA 0.447 4.971 4.527 -0.005 0.000 0.359 227 F C 0.917 176.779 175.800 0.104 0.000 1.101 227 F CA 0.692 58.740 58.000 0.080 0.000 1.177 227 F CB 0.991 39.982 39.000 -0.016 0.000 1.110 227 F HN 0.175 nan 8.300 nan 0.000 0.522 228 S N 2.765 118.641 115.700 0.293 0.000 2.578 228 S HA 0.415 4.882 4.470 -0.005 0.000 0.272 228 S C -2.623 172.076 174.600 0.165 0.000 1.145 228 S CA -1.275 57.037 58.200 0.188 0.000 0.835 228 S CB 1.781 65.052 63.200 0.118 0.000 1.104 228 S HN 0.157 nan 8.310 nan 0.000 0.458 229 P HA 0.006 nan 4.420 nan 0.000 0.217 229 P C 1.295 178.630 177.300 0.058 0.000 1.148 229 P CA 0.980 64.130 63.100 0.084 0.000 0.828 229 P CB -0.038 31.698 31.700 0.060 0.000 0.783 230 L N -1.037 120.214 121.223 0.046 0.000 2.217 230 L HA -0.066 4.271 4.340 -0.005 0.000 0.211 230 L C 2.098 178.961 176.870 -0.011 0.000 1.107 230 L CA 1.644 56.494 54.840 0.015 0.000 0.783 230 L CB -0.826 41.239 42.059 0.011 0.000 0.919 230 L HN 0.093 nan 8.230 nan 0.000 0.442 231 S N -1.018 114.680 115.700 -0.003 0.000 2.575 231 S HA 0.000 4.467 4.470 -0.005 0.000 0.215 231 S C 1.721 176.269 174.600 -0.087 0.000 0.966 231 S CA -0.218 57.914 58.200 -0.113 0.000 0.911 231 S CB -0.073 63.048 63.200 -0.132 0.000 0.780 231 S HN 0.181 nan 8.310 nan 0.000 0.514 232 L N 2.308 123.566 121.223 0.059 0.000 2.013 232 L HA -0.058 4.279 4.340 -0.005 0.000 0.212 232 L C 2.471 179.355 176.870 0.023 0.000 1.073 232 L CA 2.028 56.932 54.840 0.107 0.000 0.753 232 L CB -0.833 41.260 42.059 0.056 0.000 0.890 232 L HN 0.318 nan 8.230 nan 0.000 0.432 233 K N -0.112 120.271 120.400 -0.029 0.000 2.063 233 K HA -0.190 4.127 4.320 -0.005 0.000 0.208 233 K C 1.757 178.314 176.600 -0.070 0.000 1.048 233 K CA 2.061 58.320 56.287 -0.047 0.000 0.928 233 K CB -0.537 31.934 32.500 -0.049 0.000 0.713 233 K HN 0.468 nan 8.250 nan 0.000 0.442 234 D N -0.547 119.769 120.400 -0.139 0.000 2.084 234 D HA -0.141 4.496 4.640 -0.005 0.000 0.194 234 D C 1.976 178.212 176.300 -0.105 0.000 0.990 234 D CA 1.540 55.424 54.000 -0.194 0.000 0.826 234 D CB -0.392 40.195 40.800 -0.356 0.000 0.971 234 D HN 0.541 nan 8.370 nan 0.000 0.453 235 H N 0.173 119.303 119.070 0.101 0.000 2.428 235 H HA 0.107 4.660 4.556 -0.005 0.000 0.296 235 H C 2.325 177.847 175.328 0.323 0.000 1.062 235 H CA 0.120 56.312 56.048 0.240 0.000 1.350 235 H CB 0.178 30.084 29.762 0.241 0.000 1.403 235 H HN 0.011 nan 8.280 nan 0.000 0.533 236 L N 0.014 121.420 121.223 0.304 0.000 2.141 236 L HA -0.143 4.194 4.340 -0.005 0.000 0.209 236 L C 2.179 179.065 176.870 0.025 0.000 1.094 236 L CA 1.091 56.026 54.840 0.158 0.000 0.763 236 L CB -0.264 41.788 42.059 -0.011 0.000 0.908 236 L HN 0.333 nan 8.230 nan 0.000 0.437 237 T N -1.369 113.138 114.554 -0.078 0.000 2.821 237 T HA -0.156 4.191 4.350 -0.005 0.000 0.267 237 T C 1.920 176.299 174.700 -0.535 0.000 1.046 237 T CA 0.862 62.782 62.100 -0.299 0.000 1.139 237 T CB -0.037 68.667 68.868 -0.273 0.000 0.871 237 T HN 0.242 nan 8.240 nan 0.000 0.454 238 Q N 0.607 120.199 119.800 -0.346 0.000 2.084 238 Q HA 0.013 4.350 4.340 -0.005 0.000 0.202 238 Q C 2.405 177.975 176.000 -0.716 0.000 0.978 238 Q CA 0.921 56.374 55.803 -0.584 0.000 0.844 238 Q CB -0.790 27.638 28.738 -0.517 0.000 0.898 238 Q HN 0.387 nan 8.270 nan 0.000 0.426 239 L N 1.099 122.163 121.223 -0.265 0.000 2.046 239 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 239 L C 2.392 179.302 176.870 0.067 0.000 1.077 239 L CA 1.950 56.822 54.840 0.054 0.000 0.747 239 L CB -0.718 41.589 42.059 0.414 0.000 0.896 239 L HN 0.129 nan 8.230 nan 0.000 0.432 240 Q N -0.660 119.136 119.800 -0.007 0.000 2.061 240 Q HA -0.239 4.098 4.340 -0.005 0.000 0.204 240 Q C 2.176 178.231 176.000 0.091 0.000 0.984 240 Q CA 2.327 58.153 55.803 0.038 0.000 0.846 240 Q CB -0.418 28.318 28.738 -0.005 0.000 0.902 240 Q HN 0.749 nan 8.270 nan 0.000 0.421 241 H N -1.720 117.318 119.070 -0.053 0.000 2.423 241 H HA -0.088 4.465 4.556 -0.005 0.000 0.297 241 H C 1.650 176.962 175.328 -0.027 0.000 1.075 241 H CA 0.694 56.699 56.048 -0.071 0.000 1.342 241 H CB -0.101 29.586 29.762 -0.124 0.000 1.395 241 H HN 0.301 nan 8.280 nan 0.000 0.530 242 F N 1.473 121.382 119.950 -0.069 0.000 2.102 242 F HA -0.189 4.336 4.527 -0.005 0.000 0.298 242 F C 2.177 178.085 175.800 0.180 0.000 1.105 242 F CA 1.288 59.298 58.000 0.017 0.000 1.239 242 F CB -0.287 38.647 39.000 -0.110 0.000 0.991 242 F HN -0.002 nan 8.300 nan 0.000 0.474 243 I N 0.211 120.938 120.570 0.261 0.000 2.226 243 I HA -0.305 3.862 4.170 -0.005 0.000 0.245 243 I C 1.897 177.952 176.117 -0.103 0.000 1.100 243 I CA 1.426 62.759 61.300 0.054 0.000 1.374 243 I CB -0.631 37.294 38.000 -0.125 0.000 1.057 243 I HN 0.120 nan 8.210 nan 0.000 0.413 244 D N 0.842 121.204 120.400 -0.064 0.000 2.182 244 D HA -0.173 4.464 4.640 -0.005 0.000 0.201 244 D C 1.237 177.456 176.300 -0.135 0.000 0.986 244 D CA 1.229 55.178 54.000 -0.085 0.000 0.847 244 D CB -0.352 40.430 40.800 -0.030 0.000 0.942 244 D HN 0.329 nan 8.370 nan 0.000 0.467 245 D N -0.071 120.230 120.400 -0.165 0.000 2.325 245 D HA 0.033 4.671 4.640 -0.005 0.000 0.234 245 D C 0.440 176.463 176.300 -0.463 0.000 1.122 245 D CA 0.066 53.883 54.000 -0.304 0.000 0.850 245 D CB -0.184 40.413 40.800 -0.339 0.000 0.921 245 D HN 0.291 nan 8.370 nan 0.000 0.513 246 C N -2.240 116.865 119.300 -0.326 0.000 3.171 246 C HA 0.511 4.968 4.460 -0.005 0.000 0.308 246 C C 0.681 175.528 174.990 -0.239 0.000 1.334 246 C CA -0.807 58.037 59.018 -0.290 0.000 1.473 246 C CB 2.413 30.035 27.740 -0.198 0.000 1.866 246 C HN -0.030 nan 8.230 nan 0.000 0.465 247 D N -0.799 119.414 120.400 -0.311 0.000 2.388 247 D HA 0.175 4.813 4.640 -0.005 0.000 0.208 247 D C -0.506 175.403 176.300 -0.653 0.000 1.035 247 D CA 1.203 54.878 54.000 -0.543 0.000 0.875 247 D CB 0.357 40.672 40.800 -0.809 0.000 0.984 247 D HN 0.681 nan 8.370 nan 0.000 0.508 248 Y N 0.003 120.325 120.300 0.037 0.000 2.545 248 Y HA 0.529 5.076 4.550 -0.005 0.000 0.348 248 Y C -0.175 175.859 175.900 0.223 0.000 1.002 248 Y CA -0.873 57.320 58.100 0.155 0.000 1.039 248 Y CB 1.934 40.532 38.460 0.229 0.000 1.271 248 Y HN -0.353 nan 8.280 nan 0.000 0.467 249 L N 2.707 124.191 121.223 0.436 0.000 2.362 249 L HA 0.449 4.786 4.340 -0.005 0.000 0.271 249 L C -1.553 175.617 176.870 0.501 0.000 1.002 249 L CA -1.146 53.954 54.840 0.434 0.000 0.818 249 L CB 2.057 44.338 42.059 0.369 0.000 1.298 249 L HN 0.583 nan 8.230 nan 0.000 0.420 250 Y N 4.433 124.963 120.300 0.383 0.000 2.332 250 Y HA 0.524 5.071 4.550 -0.005 0.000 0.326 250 Y C -1.518 174.607 175.900 0.374 0.000 0.978 250 Y CA -1.689 56.627 58.100 0.360 0.000 1.205 250 Y CB 1.490 40.199 38.460 0.414 0.000 1.131 250 Y HN 0.426 nan 8.280 nan 0.000 0.462 251 L N 6.470 127.921 121.223 0.379 0.000 2.264 251 L HA 0.641 4.978 4.340 -0.005 0.000 0.289 251 L C -0.509 176.463 176.870 0.171 0.000 1.044 251 L CA 0.225 55.211 54.840 0.243 0.000 0.807 251 L CB 1.333 43.591 42.059 0.332 0.000 1.192 251 L HN 0.768 nan 8.230 nan 0.000 0.425 252 T N 6.489 121.099 114.554 0.093 0.000 2.841 252 T HA 0.631 4.978 4.350 -0.005 0.000 0.285 252 T C -0.686 174.215 174.700 0.335 0.000 0.991 252 T CA -0.417 61.822 62.100 0.231 0.000 0.966 252 T CB 0.326 69.339 68.868 0.242 0.000 0.962 252 T HN 0.477 nan 8.240 nan 0.000 0.438 253 I N 4.454 125.188 120.570 0.274 0.000 2.389 253 I HA 0.368 4.536 4.170 -0.005 0.000 0.288 253 I C -0.355 175.794 176.117 0.054 0.000 0.999 253 I CA -0.916 60.523 61.300 0.232 0.000 1.129 253 I CB 1.715 39.834 38.000 0.199 0.000 1.288 253 I HN 0.532 nan 8.210 nan 0.000 0.444 254 D N 6.742 127.147 120.400 0.008 0.000 2.317 254 D HA 0.242 4.879 4.640 -0.005 0.000 0.234 254 D C 0.945 177.253 176.300 0.015 0.000 1.112 254 D CA -0.270 53.667 54.000 -0.105 0.000 0.840 254 D CB 1.617 42.428 40.800 0.019 0.000 1.078 254 D HN 0.476 nan 8.370 nan 0.000 0.486 255 L N 2.801 124.089 121.223 0.108 0.000 2.349 255 L HA -0.178 4.159 4.340 -0.005 0.000 0.220 255 L C 1.532 178.527 176.870 0.208 0.000 1.130 255 L CA 0.923 55.917 54.840 0.257 0.000 0.791 255 L CB -0.298 41.930 42.059 0.283 0.000 0.918 255 L HN 0.446 nan 8.230 nan 0.000 0.444 256 D N -1.096 119.375 120.400 0.118 0.000 2.363 256 D HA -0.124 4.513 4.640 -0.005 0.000 0.226 256 D C 1.807 178.121 176.300 0.023 0.000 1.020 256 D CA 0.294 54.361 54.000 0.111 0.000 0.892 256 D CB -0.117 40.773 40.800 0.149 0.000 0.900 256 D HN 0.119 nan 8.370 nan 0.000 0.531 257 V N -0.739 119.100 119.914 -0.126 0.000 2.951 257 V HA 0.143 4.260 4.120 -0.005 0.000 0.255 257 V C -0.011 175.897 176.094 -0.310 0.000 1.088 257 V CA 0.392 62.523 62.300 -0.282 0.000 1.109 257 V CB -0.533 31.030 31.823 -0.434 0.000 0.724 257 V HN -0.027 nan 8.190 nan 0.000 0.471 258 F N 1.249 121.213 119.950 0.024 0.000 2.371 258 F HA 0.500 5.024 4.527 -0.005 0.000 0.329 258 F C -1.793 174.014 175.800 0.012 0.000 1.107 258 F CA -3.053 54.954 58.000 0.011 0.000 1.137 258 F CB -0.425 38.592 39.000 0.028 0.000 1.214 258 F HN -0.061 nan 8.300 nan 0.000 0.536 259 P HA -0.026 nan 4.420 nan 0.000 0.265 259 P C 0.052 177.424 177.300 0.120 0.000 1.187 259 P CA 0.442 63.613 63.100 0.118 0.000 0.766 259 P CB 0.600 32.356 31.700 0.093 0.000 0.820 260 A N 3.893 126.765 122.820 0.087 0.000 1.986 260 A HA -0.232 4.085 4.320 -0.005 0.000 0.220 260 A C 2.122 179.760 177.584 0.089 0.000 1.171 260 A CA 2.261 54.349 52.037 0.084 0.000 0.640 260 A CB -1.559 17.475 19.000 0.058 0.000 0.811 260 A HN 0.574 nan 8.150 nan 0.000 0.451 261 A N -0.663 122.203 122.820 0.076 0.000 1.902 261 A HA -0.046 4.272 4.320 -0.005 0.000 0.217 261 A C 2.424 180.051 177.584 0.072 0.000 1.181 261 A CA 2.062 54.142 52.037 0.072 0.000 0.623 261 A CB -0.681 18.350 19.000 0.052 0.000 0.818 261 A HN 0.486 nan 8.150 nan 0.000 0.443 262 S N -0.810 114.924 115.700 0.056 0.000 2.395 262 S HA 0.311 4.779 4.470 -0.005 0.000 0.225 262 S C 1.088 175.704 174.600 0.026 0.000 1.027 262 S CA 0.707 58.910 58.200 0.004 0.000 0.965 262 S CB -0.001 63.172 63.200 -0.044 0.000 0.812 262 S HN 0.819 nan 8.310 nan 0.000 0.482 263 A N 2.082 124.964 122.820 0.103 0.000 3.105 263 A HA 0.491 4.808 4.320 -0.005 0.000 0.336 263 A C -1.850 175.832 177.584 0.164 0.000 1.042 263 A CA -1.224 50.899 52.037 0.143 0.000 0.851 263 A CB 0.600 19.739 19.000 0.232 0.000 1.068 263 A HN 0.167 nan 8.150 nan 0.000 0.477 264 P HA -0.050 nan 4.420 nan 0.000 0.222 264 P C 1.046 178.468 177.300 0.203 0.000 1.153 264 P CA 1.138 64.331 63.100 0.156 0.000 0.798 264 P CB 0.127 31.914 31.700 0.146 0.000 0.796 265 G N 1.338 110.300 108.800 0.269 0.000 3.213 265 G HA2 0.405 4.362 3.960 -0.005 0.000 0.263 265 G HA3 0.405 4.362 3.960 -0.005 0.000 0.263 265 G C 0.097 175.198 174.900 0.334 0.000 0.829 265 G CA -0.088 45.225 45.100 0.356 0.000 1.983 265 G HN 0.283 nan 8.290 nan 0.000 0.616 266 V N -2.047 118.002 119.914 0.226 0.000 3.206 266 V HA 0.666 4.783 4.120 -0.005 0.000 0.305 266 V C 1.062 177.183 176.094 0.045 0.000 1.257 266 V CA -0.022 62.374 62.300 0.159 0.000 1.057 266 V CB 1.166 33.079 31.823 0.149 0.000 1.075 266 V HN 0.185 nan 8.190 nan 0.000 0.443 267 S N 0.874 116.593 115.700 0.031 0.000 2.356 267 S HA 0.124 4.591 4.470 -0.005 0.000 0.223 267 S C 0.953 175.486 174.600 -0.111 0.000 1.032 267 S CA 1.414 59.586 58.200 -0.047 0.000 1.005 267 S CB -0.386 62.812 63.200 -0.003 0.000 0.867 267 S HN 2.061 nan 8.310 nan 0.000 0.449 268 A N 2.022 124.821 122.820 -0.035 0.000 2.709 268 A HA 0.649 4.966 4.320 -0.005 0.000 0.332 268 A C -2.922 174.679 177.584 0.029 0.000 1.241 268 A CA -1.557 50.472 52.037 -0.012 0.000 0.782 268 A CB 0.523 19.550 19.000 0.045 0.000 1.109 268 A HN 0.309 nan 8.150 nan 0.000 0.472 269 P HA 0.196 nan 4.420 nan 0.000 0.263 269 P C 0.307 177.631 177.300 0.041 0.000 1.195 269 P CA 0.366 63.485 63.100 0.031 0.000 0.762 269 P CB 0.766 32.470 31.700 0.006 0.000 0.799 270 A N 4.159 127.015 122.820 0.059 0.000 2.537 270 A HA 0.285 4.602 4.320 -0.005 0.000 0.260 270 A C 1.674 179.274 177.584 0.027 0.000 1.082 270 A CA 0.457 52.516 52.037 0.036 0.000 0.765 270 A CB -0.413 18.605 19.000 0.031 0.000 1.019 270 A HN 0.632 nan 8.150 nan 0.000 0.507 271 A N 2.629 125.457 122.820 0.013 0.000 2.019 271 A HA -0.041 4.276 4.320 -0.005 0.000 0.219 271 A C 2.057 179.647 177.584 0.011 0.000 1.164 271 A CA 2.032 54.075 52.037 0.011 0.000 0.644 271 A CB -0.178 18.825 19.000 0.005 0.000 0.805 271 A HN 0.964 nan 8.150 nan 0.000 0.449 272 R N -2.393 118.109 120.500 0.003 0.000 2.580 272 R HA 0.453 4.790 4.340 -0.005 0.000 0.169 272 R C 1.025 177.330 176.300 0.009 0.000 1.399 272 R CA 1.197 57.300 56.100 0.005 0.000 1.206 272 R CB -0.495 29.802 30.300 -0.006 0.000 1.215 272 R HN 1.106 nan 8.270 nan 0.000 0.486 273 G N 0.037 108.828 108.800 -0.014 0.000 2.860 273 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.553 273 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.553 273 G C -1.107 173.775 174.900 -0.029 0.000 1.439 273 G CA -0.302 44.785 45.100 -0.022 0.000 0.879 273 G HN 0.513 nan 8.290 nan 0.000 0.545 274 V N 1.047 120.920 119.914 -0.067 0.000 2.483 274 V HA 0.624 4.741 4.120 -0.005 0.000 0.297 274 V C 0.946 177.054 176.094 0.024 0.000 1.027 274 V CA -0.012 62.225 62.300 -0.104 0.000 0.855 274 V CB 1.315 32.912 31.823 -0.376 0.000 0.995 274 V HN 1.813 nan 8.190 nan 0.000 0.424 275 S N 4.621 120.359 115.700 0.063 0.000 2.558 275 S HA 0.091 4.558 4.470 -0.005 0.000 0.287 275 S C 1.081 175.788 174.600 0.178 0.000 1.321 275 S CA -0.249 58.026 58.200 0.125 0.000 1.048 275 S CB 0.654 63.896 63.200 0.070 0.000 0.844 275 S HN 0.687 nan 8.310 nan 0.000 0.512 276 L N 1.845 123.177 121.223 0.182 0.000 2.081 276 L HA -0.084 4.253 4.340 -0.005 0.000 0.212 276 L C 2.410 179.370 176.870 0.150 0.000 1.080 276 L CA 2.013 56.962 54.840 0.182 0.000 0.754 276 L CB -1.222 40.790 42.059 -0.079 0.000 0.893 276 L HN 0.939 nan 8.230 nan 0.000 0.433 277 E N -0.990 119.261 120.200 0.086 0.000 2.150 277 E HA -0.140 4.207 4.350 -0.005 0.000 0.193 277 E C 2.139 178.793 176.600 0.089 0.000 0.985 277 E CA 0.946 57.392 56.400 0.078 0.000 0.814 277 E CB -0.202 29.529 29.700 0.051 0.000 0.752 277 E HN 0.650 nan 8.360 nan 0.000 0.466 278 A N 0.484 123.353 122.820 0.082 0.000 2.014 278 A HA -0.058 4.259 4.320 -0.005 0.000 0.218 278 A C 2.006 179.655 177.584 0.108 0.000 1.163 278 A CA 0.723 52.821 52.037 0.101 0.000 0.652 278 A CB -0.201 18.839 19.000 0.066 0.000 0.808 278 A HN 0.140 nan 8.150 nan 0.000 0.449 279 L N -1.198 120.018 121.223 -0.011 0.000 2.375 279 L HA 0.006 4.343 4.340 -0.005 0.000 0.215 279 L C 2.957 179.764 176.870 -0.105 0.000 1.108 279 L CA 0.559 55.296 54.840 -0.171 0.000 0.830 279 L CB -0.484 41.281 42.059 -0.490 0.000 0.959 279 L HN 0.410 nan 8.230 nan 0.000 0.457 280 A N 1.421 124.303 122.820 0.104 0.000 1.896 280 A HA -0.204 4.113 4.320 -0.005 0.000 0.220 280 A C -0.096 177.565 177.584 0.128 0.000 1.206 280 A CA 2.129 54.291 52.037 0.208 0.000 0.647 280 A CB -1.899 17.198 19.000 0.161 0.000 0.828 280 A HN 0.267 nan 8.150 nan 0.000 0.455 281 P HA -0.169 nan 4.420 nan 0.000 0.216 281 P C 0.902 178.111 177.300 -0.153 0.000 1.153 281 P CA 1.427 64.456 63.100 -0.119 0.000 0.858 281 P CB -0.210 31.323 31.700 -0.280 0.000 0.789 282 Y N -2.440 117.905 120.300 0.075 0.000 2.163 282 Y HA -0.126 4.421 4.550 -0.005 0.000 0.288 282 Y C 2.233 178.240 175.900 0.179 0.000 1.136 282 Y CA 1.012 59.192 58.100 0.134 0.000 1.147 282 Y CB -1.384 37.164 38.460 0.146 0.000 0.987 282 Y HN -0.137 nan 8.280 nan 0.000 0.509 283 F N 0.669 120.746 119.950 0.211 0.000 2.095 283 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 283 F C 2.076 177.957 175.800 0.134 0.000 1.104 283 F CA 1.265 59.316 58.000 0.086 0.000 1.232 283 F CB -1.025 37.953 39.000 -0.037 0.000 0.987 283 F HN 0.077 nan 8.300 nan 0.000 0.475 284 D N -0.356 120.225 120.400 0.302 0.000 2.133 284 D HA -0.189 4.448 4.640 -0.005 0.000 0.195 284 D C 2.358 178.781 176.300 0.204 0.000 0.997 284 D CA 1.153 55.272 54.000 0.198 0.000 0.840 284 D CB -0.370 40.502 40.800 0.120 0.000 0.947 284 D HN 0.053 nan 8.370 nan 0.000 0.452 285 R N 0.579 121.207 120.500 0.214 0.000 2.075 285 R HA 0.025 4.362 4.340 -0.005 0.000 0.232 285 R C 2.332 178.884 176.300 0.419 0.000 1.126 285 R CA 0.752 57.005 56.100 0.255 0.000 0.963 285 R CB -0.625 29.813 30.300 0.231 0.000 0.858 285 R HN 0.203 nan 8.270 nan 0.000 0.435 286 I N 0.007 120.838 120.570 0.435 0.000 2.202 286 I HA -0.250 3.917 4.170 -0.005 0.000 0.242 286 I C 1.789 178.156 176.117 0.416 0.000 1.091 286 I CA 1.120 62.710 61.300 0.483 0.000 1.368 286 I CB -0.208 38.081 38.000 0.481 0.000 1.058 286 I HN 0.129 nan 8.210 nan 0.000 0.410 287 L N 0.153 121.562 121.223 0.310 0.000 2.456 287 L HA -0.192 4.145 4.340 -0.005 0.000 0.224 287 L C 2.583 179.528 176.870 0.125 0.000 1.148 287 L CA 0.655 55.615 54.840 0.199 0.000 0.825 287 L CB -0.883 41.261 42.059 0.142 0.000 0.937 287 L HN 0.453 nan 8.230 nan 0.000 0.450 288 H N 0.261 119.355 119.070 0.040 0.000 2.423 288 H HA -0.158 4.395 4.556 -0.005 0.000 0.297 288 H C 0.505 175.688 175.328 -0.242 0.000 1.075 288 H CA 1.020 56.982 56.048 -0.143 0.000 1.342 288 H CB 0.124 29.725 29.762 -0.269 0.000 1.395 288 H HN 0.272 nan 8.280 nan 0.000 0.530 289 Y N 3.148 123.475 120.300 0.045 0.000 3.040 289 Y HA 0.057 4.604 4.550 -0.005 0.000 0.392 289 Y C 1.807 177.717 175.900 0.015 0.000 1.105 289 Y CA -0.209 57.899 58.100 0.014 0.000 1.950 289 Y CB -0.075 38.476 38.460 0.152 0.000 2.014 289 Y HN 0.315 nan 8.280 nan 0.000 0.433 290 K N -0.741 119.652 120.400 -0.012 0.000 2.360 290 K HA -0.190 4.127 4.320 -0.005 0.000 0.201 290 K C 1.251 177.882 176.600 0.051 0.000 1.046 290 K CA 1.475 57.774 56.287 0.019 0.000 0.945 290 K CB -0.087 32.379 32.500 -0.057 0.000 0.750 290 K HN 0.421 nan 8.250 nan 0.000 0.464 291 N N 2.237 120.969 118.700 0.054 0.000 2.135 291 N HA -0.179 4.558 4.740 -0.005 0.000 0.186 291 N C 1.234 176.826 175.510 0.137 0.000 1.027 291 N CA 1.288 54.385 53.050 0.077 0.000 0.849 291 N CB -0.217 38.307 38.487 0.063 0.000 1.002 291 N HN 0.311 nan 8.380 nan 0.000 0.425 292 K N -0.120 120.388 120.400 0.181 0.000 2.305 292 K HA 0.096 4.413 4.320 -0.005 0.000 0.199 292 K C 0.300 177.065 176.600 0.275 0.000 1.047 292 K CA -0.285 56.126 56.287 0.206 0.000 0.976 292 K CB 0.035 32.637 32.500 0.169 0.000 0.765 292 K HN 0.057 nan 8.250 nan 0.000 0.474 293 L N 2.205 123.575 121.223 0.246 0.000 2.565 293 L HA -0.025 4.312 4.340 -0.005 0.000 0.275 293 L C 0.859 177.853 176.870 0.207 0.000 1.137 293 L CA 0.427 55.415 54.840 0.247 0.000 0.915 293 L CB 0.349 42.535 42.059 0.212 0.000 1.232 293 L HN 0.100 nan 8.230 nan 0.000 0.473 294 M N 5.020 124.758 119.600 0.230 0.000 2.447 294 M HA 0.266 4.743 4.480 -0.005 0.000 0.266 294 M C 0.504 176.834 176.300 0.051 0.000 1.120 294 M CA 0.800 56.170 55.300 0.117 0.000 1.166 294 M CB -0.112 32.543 32.600 0.091 0.000 1.349 294 M HN 0.611 nan 8.290 nan 0.000 0.463 295 I N -1.151 119.502 120.570 0.137 0.000 3.099 295 I HA 0.592 4.759 4.170 -0.005 0.000 0.308 295 I C -2.083 174.209 176.117 0.291 0.000 1.405 295 I CA -0.652 60.718 61.300 0.116 0.000 0.953 295 I CB 2.235 40.211 38.000 -0.039 0.000 1.324 295 I HN 0.034 nan 8.210 nan 0.000 0.495 296 A N 2.762 125.744 122.820 0.269 0.000 2.608 296 A HA 0.757 5.074 4.320 -0.005 0.000 0.292 296 A C -2.300 175.471 177.584 0.312 0.000 1.066 296 A CA -0.326 51.933 52.037 0.369 0.000 0.676 296 A CB 1.710 20.869 19.000 0.265 0.000 1.277 296 A HN 0.768 nan 8.150 nan 0.000 0.413 297 D N -0.503 120.111 120.400 0.357 0.000 2.602 297 D HA 0.618 5.255 4.640 -0.005 0.000 0.236 297 D C -1.162 175.278 176.300 0.233 0.000 1.209 297 D CA -0.439 53.729 54.000 0.280 0.000 0.831 297 D CB 0.906 41.894 40.800 0.313 0.000 1.478 297 D HN 0.320 nan 8.370 nan 0.000 0.438 298 I N 0.812 121.493 120.570 0.185 0.000 2.410 298 I HA 0.660 4.827 4.170 -0.005 0.000 0.286 298 I C -0.147 176.051 176.117 0.135 0.000 1.009 298 I CA -0.719 60.669 61.300 0.146 0.000 1.111 298 I CB 0.528 38.608 38.000 0.133 0.000 1.262 298 I HN 0.745 nan 8.210 nan 0.000 0.443 299 A N 4.977 127.827 122.820 0.050 0.000 2.322 299 A HA 0.785 5.102 4.320 -0.005 0.000 0.327 299 A C 0.569 178.189 177.584 0.061 0.000 1.134 299 A CA -0.155 51.897 52.037 0.025 0.000 0.831 299 A CB 1.134 20.027 19.000 -0.178 0.000 1.288 299 A HN 0.741 nan 8.150 nan 0.000 0.472 300 E N -1.989 118.275 120.200 0.107 0.000 3.801 300 E HA -0.215 4.132 4.350 -0.005 0.000 0.319 300 E C -0.616 176.101 176.600 0.194 0.000 0.784 300 E CA 1.076 57.554 56.400 0.129 0.000 1.183 300 E CB -2.008 27.754 29.700 0.104 0.000 1.601 300 E HN 0.735 nan 8.360 nan 0.000 0.441 301 Y N 2.755 123.110 120.300 0.091 0.000 2.605 301 Y HA 0.215 4.762 4.550 -0.005 0.000 0.336 301 Y C 0.203 176.165 175.900 0.103 0.000 1.111 301 Y CA -0.563 57.597 58.100 0.100 0.000 1.422 301 Y CB 0.293 38.807 38.460 0.090 0.000 1.193 301 Y HN -0.106 nan 8.280 nan 0.000 0.526 302 N N 8.923 127.536 118.700 -0.145 0.000 2.558 302 N HA 0.316 5.054 4.740 -0.005 0.000 0.242 302 N C -2.375 172.913 175.510 -0.370 0.000 0.979 302 N CA -2.469 50.455 53.050 -0.210 0.000 0.931 302 N CB 1.734 40.294 38.487 0.122 0.000 1.122 302 N HN 0.316 nan 8.380 nan 0.000 0.508 303 P HA -0.067 nan 4.420 nan 0.000 0.218 303 P C 0.980 178.171 177.300 -0.181 0.000 1.146 303 P CA 1.065 63.917 63.100 -0.413 0.000 0.813 303 P CB 0.399 31.903 31.700 -0.326 0.000 0.778 304 S N -1.812 113.754 115.700 -0.223 0.000 2.440 304 S HA -0.084 4.383 4.470 -0.005 0.000 0.238 304 S C 0.871 175.098 174.600 -0.622 0.000 1.010 304 S CA 1.142 59.090 58.200 -0.421 0.000 0.972 304 S CB -0.773 62.098 63.200 -0.548 0.000 0.774 304 S HN 0.194 nan 8.310 nan 0.000 0.501 305 F N 0.460 120.403 119.950 -0.012 0.000 2.724 305 F HA 0.379 4.903 4.527 -0.004 0.000 0.310 305 F C 0.522 176.350 175.800 0.047 0.000 1.107 305 F CA -1.101 56.910 58.000 0.018 0.000 1.218 305 F CB 0.250 39.267 39.000 0.028 0.000 1.042 305 F HN -0.044 nan 8.300 nan 0.000 0.540 306 D N 1.019 121.521 120.400 0.171 0.000 2.344 306 D HA 0.323 4.960 4.640 -0.005 0.000 0.244 306 D C -0.251 176.077 176.300 0.046 0.000 1.134 306 D CA 0.259 54.368 54.000 0.182 0.000 0.930 306 D CB 0.968 41.946 40.800 0.296 0.000 1.175 306 D HN 0.038 nan 8.370 nan 0.000 0.437 307 I N 1.886 122.425 120.570 -0.052 0.000 2.410 307 I HA 0.100 4.267 4.170 -0.005 0.000 0.286 307 I C -0.029 175.801 176.117 -0.479 0.000 1.009 307 I CA -0.566 60.595 61.300 -0.231 0.000 1.111 307 I CB 1.519 39.363 38.000 -0.259 0.000 1.262 307 I HN 0.385 nan 8.210 nan 0.000 0.443 308 D N 5.483 125.717 120.400 -0.277 0.000 2.702 308 D HA -0.247 4.390 4.640 -0.005 0.000 0.233 308 D C 0.619 176.861 176.300 -0.096 0.000 1.164 308 D CA 0.885 54.768 54.000 -0.196 0.000 0.638 308 D CB -0.141 40.536 40.800 -0.204 0.000 1.041 308 D HN 0.658 nan 8.370 nan 0.000 0.422 309 Q N -2.125 117.650 119.800 -0.042 0.000 2.468 309 Q HA -0.293 4.044 4.340 -0.005 0.000 0.256 309 Q C 0.904 176.950 176.000 0.078 0.000 0.984 309 Q CA 1.697 57.524 55.803 0.040 0.000 1.110 309 Q CB -2.324 26.433 28.738 0.032 0.000 1.527 309 Q HN 0.845 nan 8.270 nan 0.000 0.535 310 H N -1.037 118.024 119.070 -0.014 0.000 2.289 310 H HA -0.122 4.432 4.556 -0.004 0.000 0.296 310 H C 1.810 177.074 175.328 -0.106 0.000 1.091 310 H CA 1.710 57.729 56.048 -0.048 0.000 1.274 310 H CB 0.219 29.970 29.762 -0.019 0.000 1.364 310 H HN 0.359 nan 8.280 nan 0.000 0.490 311 T N 0.628 115.207 114.554 0.042 0.000 2.746 311 T HA -0.152 4.195 4.350 -0.005 0.000 0.267 311 T C 2.318 176.715 174.700 -0.506 0.000 1.039 311 T CA 0.895 62.908 62.100 -0.145 0.000 1.142 311 T CB -0.417 68.468 68.868 0.027 0.000 0.866 311 T HN 0.448 nan 8.240 nan 0.000 0.444 312 A N 2.192 124.627 122.820 -0.642 0.000 1.883 312 A HA -0.172 4.145 4.320 -0.005 0.000 0.217 312 A C 2.416 179.818 177.584 -0.303 0.000 1.186 312 A CA 1.502 53.142 52.037 -0.660 0.000 0.624 312 A CB -0.522 18.329 19.000 -0.248 0.000 0.822 312 A HN 0.433 nan 8.150 nan 0.000 0.444 313 R N -1.209 119.185 120.500 -0.177 0.000 2.092 313 R HA -0.065 4.272 4.340 -0.005 0.000 0.231 313 R C 2.103 178.316 176.300 -0.145 0.000 1.119 313 R CA 1.251 57.276 56.100 -0.125 0.000 0.970 313 R CB -0.570 29.677 30.300 -0.088 0.000 0.864 313 R HN 0.502 nan 8.270 nan 0.000 0.440 314 L N 1.010 122.128 121.223 -0.174 0.000 2.046 314 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 314 L C 2.257 179.025 176.870 -0.170 0.000 1.077 314 L CA 1.926 56.648 54.840 -0.196 0.000 0.747 314 L CB -0.673 41.246 42.059 -0.233 0.000 0.896 314 L HN 0.100 nan 8.230 nan 0.000 0.432 315 A N -0.481 122.235 122.820 -0.174 0.000 1.933 315 A HA -0.059 4.258 4.320 -0.005 0.000 0.218 315 A C 2.439 179.999 177.584 -0.039 0.000 1.175 315 A CA 1.715 53.691 52.037 -0.101 0.000 0.628 315 A CB -1.111 17.803 19.000 -0.144 0.000 0.814 315 A HN 0.592 nan 8.150 nan 0.000 0.444 316 A N -0.180 122.609 122.820 -0.051 0.000 1.930 316 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 316 A C 2.167 179.793 177.584 0.071 0.000 1.175 316 A CA 1.995 54.046 52.037 0.023 0.000 0.627 316 A CB -0.406 18.592 19.000 -0.004 0.000 0.815 316 A HN 0.455 nan 8.150 nan 0.000 0.443 317 R N 0.265 120.762 120.500 -0.004 0.000 2.081 317 R HA 0.006 4.343 4.340 -0.005 0.000 0.235 317 R C 1.799 178.177 176.300 0.131 0.000 1.131 317 R CA 1.675 57.789 56.100 0.024 0.000 0.960 317 R CB -0.946 29.303 30.300 -0.085 0.000 0.856 317 R HN 0.499 nan 8.270 nan 0.000 0.436 318 L N -0.592 120.641 121.223 0.016 0.000 2.056 318 L HA -0.188 4.149 4.340 -0.005 0.000 0.207 318 L C 2.725 179.621 176.870 0.044 0.000 1.078 318 L CA 1.376 56.192 54.840 -0.040 0.000 0.749 318 L CB -0.628 41.358 42.059 -0.122 0.000 0.901 318 L HN 0.391 nan 8.230 nan 0.000 0.433 319 C N -0.491 118.869 119.300 0.100 0.000 2.429 319 C HA -0.239 4.218 4.460 -0.005 0.000 0.277 319 C C 2.710 177.823 174.990 0.205 0.000 1.262 319 C CA 0.455 59.555 59.018 0.136 0.000 1.733 319 C CB -0.982 26.846 27.740 0.147 0.000 2.010 319 C HN 0.766 nan 8.230 nan 0.000 0.483 320 W N 1.830 123.172 121.300 0.070 0.000 2.358 320 W HA -0.055 4.602 4.660 -0.004 0.000 0.303 320 W C 2.031 178.636 176.519 0.143 0.000 1.208 320 W CA 1.985 59.417 57.345 0.146 0.000 1.274 320 W CB -0.386 29.157 29.460 0.138 0.000 1.138 320 W HN 0.324 nan 8.180 nan 0.000 0.515 321 D N 0.306 120.871 120.400 0.274 0.000 2.123 321 D HA -0.224 4.413 4.640 -0.005 0.000 0.196 321 D C 2.190 178.463 176.300 -0.045 0.000 0.992 321 D CA 2.175 56.208 54.000 0.056 0.000 0.833 321 D CB -0.676 40.170 40.800 0.077 0.000 0.954 321 D HN 0.278 nan 8.370 nan 0.000 0.455 322 I N 1.123 121.696 120.570 0.006 0.000 2.252 322 I HA -0.211 3.956 4.170 -0.005 0.000 0.245 322 I C 2.536 178.657 176.117 0.008 0.000 1.102 322 I CA 0.901 62.212 61.300 0.018 0.000 1.385 322 I CB -0.251 37.780 38.000 0.052 0.000 1.064 322 I HN -0.093 nan 8.210 nan 0.000 0.414 323 A N 1.115 123.950 122.820 0.026 0.000 1.908 323 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 323 A C 2.091 179.691 177.584 0.026 0.000 1.181 323 A CA 1.923 53.998 52.037 0.064 0.000 0.627 323 A CB -0.712 18.357 19.000 0.115 0.000 0.818 323 A HN 0.416 nan 8.150 nan 0.000 0.445 324 N N 0.439 119.049 118.700 -0.150 0.000 2.104 324 N HA -0.152 4.586 4.740 -0.005 0.000 0.190 324 N C 1.921 177.255 175.510 -0.294 0.000 1.024 324 N CA 1.636 54.479 53.050 -0.345 0.000 0.853 324 N CB -0.572 37.623 38.487 -0.486 0.000 1.008 324 N HN 0.488 nan 8.380 nan 0.000 0.424 325 A N 1.160 123.882 122.820 -0.164 0.000 1.877 325 A HA -0.086 4.231 4.320 -0.005 0.000 0.216 325 A C 2.344 179.866 177.584 -0.104 0.000 1.186 325 A CA 1.328 53.299 52.037 -0.110 0.000 0.620 325 A CB -0.496 18.484 19.000 -0.032 0.000 0.822 325 A HN 0.201 nan 8.150 nan 0.000 0.443 326 M N -0.577 118.984 119.600 -0.066 0.000 2.117 326 M HA -0.140 4.337 4.480 -0.005 0.000 0.262 326 M C 2.502 178.749 176.300 -0.087 0.000 1.065 326 M CA 1.416 56.692 55.300 -0.039 0.000 1.114 326 M CB -0.377 32.226 32.600 0.005 0.000 1.361 326 M HN 0.486 nan 8.290 nan 0.000 0.408 327 A N 0.097 122.819 122.820 -0.164 0.000 1.930 327 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 327 A C 1.898 179.266 177.584 -0.360 0.000 1.175 327 A CA 1.660 53.534 52.037 -0.272 0.000 0.627 327 A CB -0.613 18.085 19.000 -0.504 0.000 0.815 327 A HN 0.516 nan 8.150 nan 0.000 0.443 328 E N -1.075 118.893 120.200 -0.387 0.000 2.150 328 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 328 E C 2.196 178.714 176.600 -0.136 0.000 0.985 328 E CA 1.173 57.424 56.400 -0.249 0.000 0.814 328 E CB -0.059 29.525 29.700 -0.193 0.000 0.752 328 E HN 0.668 nan 8.360 nan 0.000 0.466 329 Q N 0.670 120.405 119.800 -0.109 0.000 2.079 329 Q HA -0.126 4.211 4.340 -0.005 0.000 0.200 329 Q C 2.041 178.018 176.000 -0.039 0.000 0.974 329 Q CA 1.338 57.106 55.803 -0.058 0.000 0.840 329 Q CB -0.237 28.483 28.738 -0.029 0.000 0.898 329 Q HN 0.115 nan 8.270 nan 0.000 0.430 330 V N 0.987 120.876 119.914 -0.042 0.000 2.255 330 V HA -0.332 3.785 4.120 -0.005 0.000 0.247 330 V C 2.310 178.394 176.094 -0.016 0.000 1.051 330 V CA 2.423 64.714 62.300 -0.016 0.000 1.018 330 V CB -0.732 31.087 31.823 -0.007 0.000 0.641 330 V HN 0.499 nan 8.190 nan 0.000 0.445 331 Q N -0.607 119.170 119.800 -0.039 0.000 2.224 331 Q HA -0.157 4.180 4.340 -0.005 0.000 0.203 331 Q C 2.490 178.478 176.000 -0.020 0.000 0.970 331 Q CA 1.524 57.312 55.803 -0.025 0.000 0.865 331 Q CB -0.309 28.409 28.738 -0.032 0.000 0.922 331 Q HN 0.618 nan 8.270 nan 0.000 0.445 332 S N 0.804 116.486 115.700 -0.030 0.000 2.370 332 S HA -0.105 4.362 4.470 -0.005 0.000 0.226 332 S C 1.196 175.790 174.600 -0.010 0.000 1.033 332 S CA 0.764 58.949 58.200 -0.024 0.000 1.011 332 S CB -0.278 62.902 63.200 -0.034 0.000 0.852 332 S HN 0.392 nan 8.310 nan 0.000 0.457 333 I N 0.000 120.568 120.570 -0.004 0.000 2.984 333 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 333 I CA 0.000 61.304 61.300 0.007 0.000 1.566 333 I CB 0.000 38.008 38.000 0.014 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494