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 3ifo_1_A DATA FIRST_RESID 1 DATA SEQUENCE QATLKESGPG ILQSSQTLSL TcSFSGFSLS TSGMGVSWIR QPSGKGLEWL DATA SEQUENCE AHIYWDDDKR YNPSLKSRLT ISKDTSRKQV FLKITSVDPA DTATYYcVRR DATA SEQUENCE PITPVLVDAM DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.966 176.000 -0.056 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 A N 2.159 124.851 122.820 -0.214 0.000 2.524 2 A HA 0.461 4.830 4.320 0.082 0.000 0.250 2 A C 0.174 177.638 177.584 -0.199 0.000 1.078 2 A CA 1.248 53.128 52.037 -0.262 0.000 0.761 2 A CB -0.112 18.361 19.000 -0.877 0.000 1.012 2 A HN 0.400 nan 8.150 nan 0.000 0.500 3 T N 0.161 114.759 114.554 0.074 0.000 2.894 3 T HA 0.682 5.081 4.350 0.082 0.000 0.309 3 T C -0.966 173.853 174.700 0.199 0.000 1.208 3 T CA -0.705 61.467 62.100 0.120 0.000 1.016 3 T CB 0.909 69.828 68.868 0.085 0.000 1.192 3 T HN 0.484 nan 8.240 nan 0.000 0.491 4 L N 1.187 122.519 121.223 0.182 0.000 2.422 4 L HA 0.788 5.177 4.340 0.082 0.000 0.264 4 L C -0.535 176.409 176.870 0.123 0.000 0.984 4 L CA -0.707 54.232 54.840 0.166 0.000 0.819 4 L CB 2.442 44.581 42.059 0.134 0.000 1.330 4 L HN 0.918 nan 8.230 nan 0.000 0.410 5 K N 1.538 121.995 120.400 0.094 0.000 2.565 5 K HA 0.607 4.976 4.320 0.082 0.000 0.249 5 K C -1.242 175.416 176.600 0.096 0.000 0.958 5 K CA -0.552 55.790 56.287 0.092 0.000 0.806 5 K CB 1.607 34.150 32.500 0.072 0.000 1.194 5 K HN 0.544 nan 8.250 nan 0.000 0.434 6 E N 1.044 121.320 120.200 0.125 0.000 2.319 6 E HA 0.370 4.769 4.350 0.082 0.000 0.268 6 E C -0.943 175.749 176.600 0.153 0.000 1.050 6 E CA -0.386 56.126 56.400 0.186 0.000 0.878 6 E CB 1.620 31.469 29.700 0.249 0.000 1.066 6 E HN 0.592 nan 8.360 nan 0.000 0.406 7 S N -0.326 115.474 115.700 0.167 0.000 2.541 7 S HA 0.913 5.432 4.470 0.082 0.000 0.271 7 S C -0.223 174.430 174.600 0.089 0.000 1.133 7 S CA -0.587 57.678 58.200 0.108 0.000 0.876 7 S CB 2.006 65.259 63.200 0.088 0.000 1.105 7 S HN 0.670 nan 8.310 nan 0.000 0.470 8 G N 0.426 109.252 108.800 0.044 0.000 2.606 8 G HA2 0.651 4.660 3.960 0.082 0.000 0.300 8 G HA3 0.651 4.660 3.960 0.082 0.000 0.300 8 G C -2.617 172.279 174.900 -0.007 0.000 1.360 8 G CA -1.001 44.098 45.100 -0.003 0.000 0.783 8 G HN 0.539 nan 8.290 nan 0.000 0.484 9 P HA 0.155 nan 4.420 nan 0.000 0.222 9 P C 1.550 178.849 177.300 -0.003 0.000 1.153 9 P CA 1.788 64.878 63.100 -0.016 0.000 0.798 9 P CB 0.234 31.917 31.700 -0.029 0.000 0.796 10 G N 0.089 108.890 108.800 0.001 0.000 5.356 10 G HA2 -0.270 3.739 3.960 0.082 0.000 0.309 10 G HA3 -0.270 3.739 3.960 0.082 0.000 0.309 10 G C -0.014 174.901 174.900 0.025 0.000 1.451 10 G CA 0.102 45.208 45.100 0.010 0.000 0.978 10 G HN 0.323 nan 8.290 nan 0.000 0.771 11 I N 2.329 122.918 120.570 0.031 0.000 2.441 11 I HA 0.675 4.894 4.170 0.082 0.000 0.295 11 I C -0.159 176.004 176.117 0.077 0.000 0.994 11 I CA -1.021 60.324 61.300 0.074 0.000 1.144 11 I CB 1.726 39.778 38.000 0.086 0.000 1.314 11 I HN 0.687 nan 8.210 nan 0.000 0.445 12 L N 3.209 124.487 121.223 0.092 0.000 2.415 12 L HA 0.574 4.964 4.340 0.082 0.000 0.256 12 L C -0.825 176.088 176.870 0.071 0.000 1.010 12 L CA -0.914 53.965 54.840 0.065 0.000 0.826 12 L CB 1.013 43.084 42.059 0.020 0.000 1.405 12 L HN 0.391 nan 8.230 nan 0.000 0.410 13 Q N 0.849 120.675 119.800 0.043 0.000 2.327 13 Q HA 0.390 4.779 4.340 0.082 0.000 0.254 13 Q C -0.344 175.663 176.000 0.011 0.000 0.952 13 Q CA -0.272 55.546 55.803 0.025 0.000 0.884 13 Q CB 1.408 30.153 28.738 0.011 0.000 1.224 13 Q HN 0.844 nan 8.270 nan 0.000 0.422 14 S N 1.404 117.106 115.700 0.003 0.000 2.558 14 S HA -0.024 4.495 4.470 0.082 0.000 0.291 14 S C 0.918 175.512 174.600 -0.009 0.000 1.306 14 S CA 0.670 58.868 58.200 -0.002 0.000 1.056 14 S CB 0.361 63.554 63.200 -0.011 0.000 0.836 14 S HN 0.923 nan 8.310 nan 0.000 0.504 15 S N -0.160 115.534 115.700 -0.010 0.000 2.488 15 S HA -0.201 4.319 4.470 0.082 0.000 0.258 15 S C 0.032 174.620 174.600 -0.019 0.000 1.281 15 S CA 0.807 58.998 58.200 -0.015 0.000 1.334 15 S CB -1.719 61.471 63.200 -0.016 0.000 1.647 15 S HN 0.771 nan 8.310 nan 0.000 0.635 16 Q N 1.183 120.972 119.800 -0.018 0.000 2.308 16 Q HA 0.536 4.925 4.340 0.082 0.000 0.207 16 Q C -0.206 175.772 176.000 -0.037 0.000 1.035 16 Q CA 0.212 56.000 55.803 -0.025 0.000 1.008 16 Q CB 0.338 29.064 28.738 -0.020 0.000 1.168 16 Q HN 0.457 nan 8.270 nan 0.000 0.565 17 T N 1.543 116.069 114.554 -0.047 0.000 2.795 17 T HA 0.352 4.752 4.350 0.082 0.000 0.282 17 T C -0.672 173.979 174.700 -0.083 0.000 0.980 17 T CA -0.600 61.461 62.100 -0.065 0.000 1.012 17 T CB 0.515 69.343 68.868 -0.066 0.000 0.936 17 T HN 0.257 nan 8.240 nan 0.000 0.457 18 L N 3.733 124.887 121.223 -0.114 0.000 2.265 18 L HA 0.514 4.903 4.340 0.082 0.000 0.288 18 L C -0.276 176.482 176.870 -0.187 0.000 1.058 18 L CA 0.220 54.962 54.840 -0.163 0.000 0.809 18 L CB 0.678 42.597 42.059 -0.235 0.000 1.179 18 L HN 0.518 nan 8.230 nan 0.000 0.429 19 S N 6.463 122.070 115.700 -0.156 0.000 2.474 19 S HA 0.657 5.177 4.470 0.082 0.000 0.321 19 S C -0.426 174.089 174.600 -0.142 0.000 1.080 19 S CA -0.517 57.598 58.200 -0.141 0.000 1.106 19 S CB 0.795 63.941 63.200 -0.090 0.000 0.984 19 S HN 0.548 nan 8.310 nan 0.000 0.464 20 L N 2.694 123.794 121.223 -0.206 0.000 2.334 20 L HA 0.645 5.034 4.340 0.082 0.000 0.273 20 L C 0.005 176.914 176.870 0.064 0.000 1.013 20 L CA -0.465 54.264 54.840 -0.186 0.000 0.816 20 L CB 2.022 43.724 42.059 -0.596 0.000 1.278 20 L HN 0.491 nan 8.230 nan 0.000 0.431 21 T N 0.496 115.192 114.554 0.237 0.000 2.861 21 T HA 0.312 4.712 4.350 0.082 0.000 0.287 21 T C -1.202 173.708 174.700 0.350 0.000 1.003 21 T CA -0.387 61.914 62.100 0.335 0.000 0.977 21 T CB 1.746 70.801 68.868 0.312 0.000 0.996 21 T HN 0.589 nan 8.240 nan 0.000 0.448 22 c N 3.129 121.872 118.600 0.239 0.000 2.345 22 c HA 0.736 5.355 4.570 0.082 0.000 0.323 22 c C -0.082 174.012 174.090 0.008 0.000 1.276 22 c CA -0.343 56.050 56.329 0.107 0.000 1.543 22 c CB -0.409 42.076 42.510 -0.042 0.000 2.211 22 c HN 0.906 nan 8.230 nan 0.000 0.493 23 S N 5.535 121.240 115.700 0.008 0.000 2.456 23 S HA 0.751 5.270 4.470 0.082 0.000 0.316 23 S C -0.655 173.914 174.600 -0.052 0.000 1.089 23 S CA -0.422 57.719 58.200 -0.098 0.000 1.101 23 S CB 0.675 63.821 63.200 -0.091 0.000 0.995 23 S HN 0.698 nan 8.310 nan 0.000 0.468 24 F N 0.386 120.235 119.950 -0.169 0.000 2.598 24 F HA 0.946 5.523 4.527 0.082 0.000 0.327 24 F C 0.029 175.653 175.800 -0.293 0.000 1.057 24 F CA -0.961 56.913 58.000 -0.211 0.000 0.957 24 F CB 1.222 40.040 39.000 -0.302 0.000 1.278 24 F HN 0.546 nan 8.300 nan 0.000 0.484 25 S N -1.140 114.536 115.700 -0.040 0.000 2.625 25 S HA 0.686 5.205 4.470 0.082 0.000 0.271 25 S C 0.052 174.642 174.600 -0.016 0.000 1.161 25 S CA -0.467 57.661 58.200 -0.120 0.000 0.820 25 S CB 0.986 64.125 63.200 -0.102 0.000 1.137 25 S HN 2.392 nan 8.310 nan 0.000 0.470 26 G N -0.037 108.756 108.800 -0.011 0.000 2.176 26 G HA2 -0.041 3.969 3.960 0.082 0.000 0.253 26 G HA3 -0.041 3.969 3.960 0.082 0.000 0.253 26 G C -0.158 174.864 174.900 0.202 0.000 0.979 26 G CA 0.696 45.839 45.100 0.073 0.000 0.641 26 G HN 2.067 nan 8.290 nan 0.000 0.530 27 F N -1.607 118.369 119.950 0.044 0.000 2.807 27 F HA 0.816 5.392 4.527 0.082 0.000 0.316 27 F C -0.650 175.231 175.800 0.135 0.000 1.162 27 F CA -0.979 57.035 58.000 0.024 0.000 0.910 27 F CB 1.027 39.983 39.000 -0.072 0.000 1.314 27 F HN 0.557 nan 8.300 nan 0.000 0.454 28 S N 0.974 116.794 115.700 0.200 0.000 2.513 28 S HA 0.562 5.081 4.470 0.082 0.000 0.299 28 S C -0.306 174.413 174.600 0.198 0.000 1.087 28 S CA -0.745 57.545 58.200 0.151 0.000 1.012 28 S CB 1.529 64.797 63.200 0.114 0.000 1.044 28 S HN 0.899 nan 8.310 nan 0.000 0.485 29 L N 3.841 125.171 121.223 0.178 0.000 2.627 29 L HA 0.111 4.501 4.340 0.082 0.000 0.232 29 L C 1.769 178.785 176.870 0.242 0.000 1.150 29 L CA 0.369 55.313 54.840 0.174 0.000 0.917 29 L CB -0.171 41.967 42.059 0.132 0.000 1.104 29 L HN 0.872 nan 8.230 nan 0.000 0.445 30 S N -3.399 112.423 115.700 0.205 0.000 2.503 30 S HA 0.021 4.540 4.470 0.082 0.000 0.217 30 S C 0.992 175.698 174.600 0.177 0.000 0.999 30 S CA -0.268 58.062 58.200 0.218 0.000 0.914 30 S CB -0.213 63.077 63.200 0.150 0.000 0.782 30 S HN 0.208 nan 8.310 nan 0.000 0.520 31 T N 3.647 118.255 114.554 0.089 0.000 2.817 31 T HA 0.222 4.621 4.350 0.082 0.000 0.295 31 T C 0.151 174.645 174.700 -0.343 0.000 0.958 31 T CA 0.147 62.212 62.100 -0.057 0.000 1.157 31 T CB 0.680 69.537 68.868 -0.019 0.000 0.898 31 T HN 0.394 nan 8.240 nan 0.000 0.536 32 S N 2.776 118.132 115.700 -0.575 0.000 2.642 32 S HA 0.243 4.762 4.470 0.082 0.000 0.308 32 S C 1.678 175.580 174.600 -1.163 0.000 1.255 32 S CA 1.104 58.564 58.200 -1.233 0.000 1.057 32 S CB -0.540 62.291 63.200 -0.616 0.000 0.785 32 S HN 1.183 nan 8.310 nan 0.000 0.500 33 G N 3.955 111.602 108.800 -1.921 0.000 2.268 33 G HA2 -0.278 3.732 3.960 0.082 0.000 0.240 33 G HA3 -0.278 3.732 3.960 0.082 0.000 0.240 33 G C 0.182 175.011 174.900 -0.119 0.000 1.010 33 G CA 0.379 45.035 45.100 -0.740 0.000 0.618 33 G HN 0.742 nan 8.290 nan 0.000 0.516 34 M N 1.650 121.193 119.600 -0.094 0.000 2.248 34 M HA 0.549 5.078 4.480 0.082 0.000 0.337 34 M C 0.817 177.288 176.300 0.285 0.000 1.121 34 M CA 1.118 56.469 55.300 0.085 0.000 1.155 34 M CB 0.943 33.592 32.600 0.082 0.000 1.514 34 M HN 1.121 nan 8.290 nan 0.000 0.452 35 G N 1.592 110.447 108.800 0.092 0.000 2.601 35 G HA2 0.621 4.630 3.960 0.082 0.000 0.291 35 G HA3 0.621 4.630 3.960 0.082 0.000 0.291 35 G C -2.229 172.505 174.900 -0.278 0.000 1.456 35 G CA -0.713 44.347 45.100 -0.066 0.000 0.804 35 G HN 0.656 nan 8.290 nan 0.000 0.499 36 V N 0.365 119.936 119.914 -0.571 0.000 2.638 36 V HA 0.714 4.884 4.120 0.082 0.000 0.306 36 V C -0.011 175.783 176.094 -0.500 0.000 1.052 36 V CA -0.620 61.406 62.300 -0.456 0.000 0.885 36 V CB 1.907 33.495 31.823 -0.393 0.000 0.999 36 V HN 0.830 nan 8.190 nan 0.000 0.424 37 S N 2.727 118.284 115.700 -0.239 0.000 2.638 37 S HA 0.649 5.169 4.470 0.082 0.000 0.298 37 S C -1.326 173.135 174.600 -0.233 0.000 1.111 37 S CA -0.471 57.720 58.200 -0.016 0.000 1.027 37 S CB 1.298 64.698 63.200 0.333 0.000 1.064 37 S HN 0.605 nan 8.310 nan 0.000 0.525 38 W N 2.213 123.447 121.300 -0.110 0.000 2.478 38 W HA 0.614 5.315 4.660 0.069 0.000 0.318 38 W C -0.599 175.878 176.519 -0.070 0.000 1.062 38 W CA -0.488 56.817 57.345 -0.066 0.000 1.210 38 W CB 0.832 30.263 29.460 -0.048 0.000 1.325 38 W HN 0.261 nan 8.180 nan 0.000 0.496 39 I N 3.749 124.488 120.570 0.281 0.000 2.689 39 I HA 0.551 4.771 4.170 0.082 0.000 0.299 39 I C -0.113 176.185 176.117 0.302 0.000 1.059 39 I CA -1.514 59.941 61.300 0.258 0.000 1.055 39 I CB 1.959 40.106 38.000 0.244 0.000 1.243 39 I HN 0.552 nan 8.210 nan 0.000 0.425 40 R N 2.804 123.398 120.500 0.155 0.000 2.867 40 R HA 0.712 5.101 4.340 0.082 0.000 0.268 40 R C -1.113 175.228 176.300 0.068 0.000 1.014 40 R CA -0.954 55.110 56.100 -0.061 0.000 0.946 40 R CB 2.150 32.096 30.300 -0.591 0.000 1.208 40 R HN 0.592 nan 8.270 nan 0.000 0.477 41 Q N 1.753 121.570 119.800 0.028 0.000 2.558 41 Q HA 0.376 4.765 4.340 0.082 0.000 0.252 41 Q C -2.474 173.536 176.000 0.017 0.000 1.015 41 Q CA -2.183 53.679 55.803 0.099 0.000 0.720 41 Q CB 1.852 30.733 28.738 0.239 0.000 1.215 41 Q HN 0.413 nan 8.270 nan 0.000 0.500 42 P HA -0.018 nan 4.420 nan 0.000 0.265 42 P C -0.468 176.858 177.300 0.043 0.000 1.193 42 P CA 0.338 63.445 63.100 0.011 0.000 0.765 42 P CB 0.844 32.558 31.700 0.025 0.000 0.823 43 S N 2.747 118.481 115.700 0.058 0.000 3.252 43 S HA -0.179 4.341 4.470 0.082 0.000 0.349 43 S C 1.319 175.963 174.600 0.073 0.000 0.899 43 S CA 1.150 59.397 58.200 0.078 0.000 1.273 43 S CB -2.126 61.124 63.200 0.084 0.000 0.868 43 S HN 1.060 nan 8.310 nan 0.000 0.472 44 G N -0.205 108.637 108.800 0.069 0.000 2.341 44 G HA2 -0.306 3.703 3.960 0.082 0.000 0.292 44 G HA3 -0.306 3.703 3.960 0.082 0.000 0.292 44 G C -0.214 174.726 174.900 0.068 0.000 1.021 44 G CA 0.895 46.039 45.100 0.073 0.000 0.905 44 G HN 0.625 nan 8.290 nan 0.000 0.508 45 K N -0.718 119.721 120.400 0.065 0.000 2.553 45 K HA 0.644 5.013 4.320 0.082 0.000 0.250 45 K C 0.476 177.112 176.600 0.060 0.000 0.953 45 K CA 0.744 57.065 56.287 0.058 0.000 0.800 45 K CB 1.584 34.114 32.500 0.051 0.000 1.243 45 K HN 1.691 nan 8.250 nan 0.000 0.435 46 G N 1.715 110.550 108.800 0.058 0.000 2.819 46 G HA2 -0.204 3.806 3.960 0.082 0.000 0.682 46 G HA3 -0.204 3.806 3.960 0.082 0.000 0.682 46 G C -1.257 173.696 174.900 0.089 0.000 1.481 46 G CA -0.713 44.426 45.100 0.064 0.000 0.904 46 G HN 0.447 nan 8.290 nan 0.000 0.563 47 L N 0.349 121.634 121.223 0.103 0.000 2.362 47 L HA 0.771 5.160 4.340 0.082 0.000 0.271 47 L C 0.158 177.122 176.870 0.157 0.000 1.002 47 L CA -0.734 54.197 54.840 0.151 0.000 0.818 47 L CB 2.249 44.416 42.059 0.180 0.000 1.298 47 L HN 0.833 nan 8.230 nan 0.000 0.420 48 E N 1.721 122.024 120.200 0.171 0.000 2.246 48 E HA 0.202 4.601 4.350 0.082 0.000 0.266 48 E C -1.803 174.938 176.600 0.234 0.000 0.880 48 E CA -0.741 55.767 56.400 0.179 0.000 0.762 48 E CB 1.738 31.507 29.700 0.114 0.000 1.180 48 E HN 0.488 nan 8.360 nan 0.000 0.416 49 W N 6.587 127.944 121.300 0.096 0.000 2.316 49 W HA 0.298 4.991 4.660 0.055 0.000 0.311 49 W C -0.582 176.011 176.519 0.124 0.000 1.217 49 W CA -0.255 57.149 57.345 0.099 0.000 1.199 49 W CB 0.632 30.131 29.460 0.065 0.000 1.202 49 W HN 0.661 nan 8.180 nan 0.000 0.528 50 L N 4.567 125.394 121.223 -0.660 0.000 2.433 50 L HA 0.569 4.959 4.340 0.082 0.000 0.200 50 L C 0.853 177.110 176.870 -1.021 0.000 1.059 50 L CA 0.304 54.801 54.840 -0.570 0.000 0.835 50 L CB -0.579 41.383 42.059 -0.162 0.000 1.076 50 L HN 0.520 nan 8.230 nan 0.000 0.481 51 A N -1.453 120.648 122.820 -1.198 0.000 2.586 51 A HA 0.630 4.999 4.320 0.082 0.000 0.291 51 A C -1.961 175.460 177.584 -0.272 0.000 1.062 51 A CA -0.368 51.213 52.037 -0.760 0.000 0.666 51 A CB 1.074 19.880 19.000 -0.323 0.000 1.281 51 A HN 0.239 nan 8.150 nan 0.000 0.421 52 H N -0.449 118.543 119.070 -0.131 0.000 2.894 52 H HA 0.781 5.384 4.556 0.079 0.000 0.367 52 H C -1.648 173.557 175.328 -0.206 0.000 1.144 52 H CA -0.414 55.606 56.048 -0.046 0.000 1.180 52 H CB 1.446 31.258 29.762 0.084 0.000 1.758 52 H HN 0.821 nan 8.280 nan 0.000 0.541 53 I N 5.087 125.271 120.570 -0.643 0.000 2.498 53 I HA 0.342 4.562 4.170 0.082 0.000 0.290 53 I C -1.333 174.486 176.117 -0.497 0.000 1.032 53 I CA -0.624 60.443 61.300 -0.388 0.000 1.073 53 I CB 0.799 38.705 38.000 -0.157 0.000 1.251 53 I HN 0.620 nan 8.210 nan 0.000 0.426 54 Y N 5.021 125.275 120.300 -0.078 0.000 2.432 54 Y HA 0.155 4.756 4.550 0.085 0.000 0.322 54 Y C 0.655 176.537 175.900 -0.029 0.000 1.246 54 Y CA -0.124 57.984 58.100 0.013 0.000 1.268 54 Y CB 0.604 38.992 38.460 -0.120 0.000 1.276 54 Y HN 0.762 nan 8.280 nan 0.000 0.499 55 W N 0.697 122.115 121.300 0.197 0.000 2.331 55 W HA -0.210 4.498 4.660 0.080 0.000 0.291 55 W C 0.751 177.336 176.519 0.111 0.000 1.214 55 W CA 1.601 59.016 57.345 0.117 0.000 1.228 55 W CB -0.402 29.120 29.460 0.103 0.000 1.135 55 W HN 0.530 nan 8.180 nan 0.000 0.537 56 D N -0.451 119.422 120.400 -0.878 0.000 2.358 56 D HA -0.002 4.687 4.640 0.082 0.000 0.224 56 D C 0.539 176.678 176.300 -0.269 0.000 1.123 56 D CA 0.680 54.310 54.000 -0.617 0.000 0.833 56 D CB -0.777 39.501 40.800 -0.869 0.000 0.946 56 D HN 0.298 nan 8.370 nan 0.000 0.505 57 D N -0.588 119.731 120.400 -0.134 0.000 2.946 57 D HA -0.220 4.470 4.640 0.082 0.000 0.202 57 D C -0.518 175.777 176.300 -0.008 0.000 1.068 57 D CA 1.143 55.124 54.000 -0.031 0.000 1.011 57 D CB -1.188 39.606 40.800 -0.010 0.000 1.105 57 D HN 0.444 nan 8.370 nan 0.000 0.425 58 D N 0.509 120.887 120.400 -0.037 0.000 2.423 58 D HA 0.268 4.958 4.640 0.082 0.000 0.238 58 D C -0.148 176.271 176.300 0.198 0.000 1.142 58 D CA 0.697 54.723 54.000 0.044 0.000 0.884 58 D CB 0.504 41.252 40.800 -0.087 0.000 1.199 58 D HN 0.220 nan 8.370 nan 0.000 0.438 59 K N 2.107 122.597 120.400 0.150 0.000 2.464 59 K HA 0.588 4.958 4.320 0.082 0.000 0.253 59 K C -0.791 175.822 176.600 0.023 0.000 0.933 59 K CA -1.040 55.267 56.287 0.035 0.000 0.801 59 K CB 2.362 34.828 32.500 -0.057 0.000 1.271 59 K HN 0.205 nan 8.250 nan 0.000 0.430 60 R N 1.731 122.178 120.500 -0.088 0.000 2.621 60 R HA 0.434 4.823 4.340 0.082 0.000 0.284 60 R C -1.961 174.274 176.300 -0.109 0.000 0.998 60 R CA -0.534 55.609 56.100 0.073 0.000 0.895 60 R CB 0.967 31.470 30.300 0.338 0.000 1.195 60 R HN 0.545 nan 8.270 nan 0.000 0.450 61 Y N 1.251 121.682 120.300 0.219 0.000 2.485 61 Y HA 0.384 4.981 4.550 0.079 0.000 0.345 61 Y C 0.334 176.299 175.900 0.108 0.000 0.998 61 Y CA -1.022 57.088 58.100 0.018 0.000 1.059 61 Y CB 1.607 40.074 38.460 0.011 0.000 1.234 61 Y HN 0.514 nan 8.280 nan 0.000 0.461 62 N N 3.778 122.509 118.700 0.051 0.000 2.414 62 N HA -0.010 4.779 4.740 0.082 0.000 0.268 62 N C -2.031 173.599 175.510 0.200 0.000 1.286 62 N CA -0.877 52.304 53.050 0.220 0.000 0.896 62 N CB 1.076 39.601 38.487 0.065 0.000 1.093 62 N HN 0.364 nan 8.380 nan 0.000 0.480 63 P HA -0.165 nan 4.420 nan 0.000 0.216 63 P C 1.405 178.759 177.300 0.090 0.000 1.153 63 P CA 1.559 64.745 63.100 0.144 0.000 0.858 63 P CB 0.026 31.807 31.700 0.135 0.000 0.789 64 S N -1.172 114.583 115.700 0.091 0.000 2.442 64 S HA -0.093 4.427 4.470 0.082 0.000 0.236 64 S C 1.573 176.197 174.600 0.039 0.000 1.007 64 S CA 1.127 59.363 58.200 0.061 0.000 0.965 64 S CB -1.303 61.937 63.200 0.066 0.000 0.773 64 S HN 0.116 nan 8.310 nan 0.000 0.504 65 L N 0.125 121.372 121.223 0.039 0.000 2.766 65 L HA 0.385 4.775 4.340 0.082 0.000 0.242 65 L C 2.225 179.075 176.870 -0.033 0.000 1.136 65 L CA -0.110 54.736 54.840 0.009 0.000 0.933 65 L CB -0.068 42.002 42.059 0.018 0.000 1.241 65 L HN 0.202 nan 8.230 nan 0.000 0.522 66 K N 1.204 121.583 120.400 -0.035 0.000 2.063 66 K HA -0.213 4.156 4.320 0.082 0.000 0.208 66 K C 2.250 178.713 176.600 -0.228 0.000 1.048 66 K CA 1.928 58.126 56.287 -0.148 0.000 0.928 66 K CB 0.022 32.473 32.500 -0.082 0.000 0.713 66 K HN 0.375 nan 8.250 nan 0.000 0.442 67 S N 0.195 115.818 115.700 -0.128 0.000 2.469 67 S HA -0.100 4.420 4.470 0.082 0.000 0.238 67 S C 1.617 176.144 174.600 -0.121 0.000 0.998 67 S CA 0.707 58.836 58.200 -0.119 0.000 0.957 67 S CB -0.191 62.968 63.200 -0.068 0.000 0.764 67 S HN 0.361 nan 8.310 nan 0.000 0.514 68 R N -0.035 120.398 120.500 -0.112 0.000 2.334 68 R HA 0.422 4.811 4.340 0.082 0.000 0.212 68 R C -0.259 175.973 176.300 -0.113 0.000 0.897 68 R CA -0.015 56.030 56.100 -0.093 0.000 1.056 68 R CB 0.149 30.415 30.300 -0.056 0.000 1.046 68 R HN 0.381 nan 8.270 nan 0.000 0.513 69 L N 0.979 122.101 121.223 -0.169 0.000 2.317 69 L HA 0.412 4.801 4.340 0.082 0.000 0.281 69 L C -0.404 176.357 176.870 -0.182 0.000 1.024 69 L CA -0.383 54.377 54.840 -0.133 0.000 0.810 69 L CB 2.166 44.213 42.059 -0.021 0.000 1.240 69 L HN -0.139 nan 8.230 nan 0.000 0.427 70 T N 3.979 118.532 114.554 -0.001 0.000 2.949 70 T HA 0.481 4.881 4.350 0.082 0.000 0.300 70 T C -0.631 174.179 174.700 0.183 0.000 0.988 70 T CA -0.270 61.890 62.100 0.101 0.000 0.993 70 T CB 1.695 70.569 68.868 0.011 0.000 0.984 70 T HN 0.371 nan 8.240 nan 0.000 0.442 71 I N 3.289 124.048 120.570 0.314 0.000 2.562 71 I HA 0.791 5.010 4.170 0.082 0.000 0.301 71 I C -0.241 175.982 176.117 0.177 0.000 1.003 71 I CA -0.091 61.312 61.300 0.172 0.000 1.127 71 I CB 1.281 39.319 38.000 0.064 0.000 1.304 71 I HN 0.831 nan 8.210 nan 0.000 0.446 72 S N 5.707 121.537 115.700 0.217 0.000 2.636 72 S HA 0.639 5.158 4.470 0.082 0.000 0.268 72 S C -1.429 173.342 174.600 0.284 0.000 1.159 72 S CA -0.975 57.367 58.200 0.236 0.000 0.815 72 S CB 1.963 65.313 63.200 0.249 0.000 1.130 72 S HN 0.776 nan 8.310 nan 0.000 0.471 73 K N -0.223 120.332 120.400 0.260 0.000 2.512 73 K HA 0.673 5.042 4.320 0.082 0.000 0.263 73 K C -2.166 174.589 176.600 0.259 0.000 0.966 73 K CA -0.764 55.633 56.287 0.182 0.000 0.851 73 K CB 2.018 34.586 32.500 0.113 0.000 1.395 73 K HN 0.498 nan 8.250 nan 0.000 0.440 74 D N 1.958 122.481 120.400 0.204 0.000 2.420 74 D HA 0.086 4.776 4.640 0.082 0.000 0.255 74 D C 0.591 176.951 176.300 0.099 0.000 1.185 74 D CA -0.360 53.755 54.000 0.193 0.000 0.904 74 D CB 1.717 42.683 40.800 0.276 0.000 1.102 74 D HN 0.720 nan 8.370 nan 0.000 0.534 75 T N 0.056 114.676 114.554 0.111 0.000 2.788 75 T HA -0.197 4.202 4.350 0.082 0.000 0.268 75 T C 1.920 176.644 174.700 0.039 0.000 1.044 75 T CA 1.655 63.825 62.100 0.118 0.000 1.139 75 T CB -0.228 68.721 68.868 0.136 0.000 0.867 75 T HN 0.274 nan 8.240 nan 0.000 0.454 76 S N 2.003 117.719 115.700 0.027 0.000 2.368 76 S HA -0.095 4.424 4.470 0.082 0.000 0.225 76 S C 2.221 176.784 174.600 -0.061 0.000 1.030 76 S CA 0.615 58.810 58.200 -0.007 0.000 0.999 76 S CB -0.558 62.648 63.200 0.010 0.000 0.844 76 S HN 0.546 nan 8.310 nan 0.000 0.459 77 R N 0.900 121.363 120.500 -0.062 0.000 2.297 77 R HA 0.171 4.560 4.340 0.082 0.000 0.197 77 R C -0.198 175.935 176.300 -0.280 0.000 0.943 77 R CA 0.225 56.259 56.100 -0.109 0.000 1.038 77 R CB -0.026 30.262 30.300 -0.020 0.000 0.957 77 R HN 0.291 nan 8.270 nan 0.000 0.484 78 K N 1.236 121.398 120.400 -0.396 0.000 3.239 78 K HA -0.187 4.182 4.320 0.082 0.000 0.270 78 K C -0.842 175.151 176.600 -1.012 0.000 1.049 78 K CA 0.919 56.563 56.287 -1.071 0.000 0.769 78 K CB -1.715 30.058 32.500 -1.213 0.000 1.305 78 K HN 0.452 nan 8.250 nan 0.000 0.469 79 Q N -0.473 119.091 119.800 -0.393 0.000 2.397 79 Q HA 0.682 5.071 4.340 0.082 0.000 0.275 79 Q C -0.593 175.167 176.000 -0.400 0.000 1.090 79 Q CA -1.088 54.492 55.803 -0.373 0.000 0.809 79 Q CB 2.938 31.410 28.738 -0.443 0.000 1.362 79 Q HN 0.059 nan 8.270 nan 0.000 0.431 80 V N 2.001 121.645 119.914 -0.449 0.000 2.735 80 V HA 0.606 4.775 4.120 0.082 0.000 0.310 80 V C -1.254 174.614 176.094 -0.377 0.000 1.061 80 V CA -0.661 61.447 62.300 -0.320 0.000 0.913 80 V CB 1.383 33.209 31.823 0.005 0.000 1.005 80 V HN 0.571 nan 8.190 nan 0.000 0.428 81 F N 4.067 124.191 119.950 0.289 0.000 2.563 81 F HA 0.809 5.385 4.527 0.082 0.000 0.316 81 F C -0.486 175.322 175.800 0.013 0.000 1.076 81 F CA -0.954 57.144 58.000 0.162 0.000 0.921 81 F CB 1.892 40.929 39.000 0.062 0.000 1.209 81 F HN 0.288 nan 8.300 nan 0.000 0.462 82 L N 2.870 124.011 121.223 -0.137 0.000 2.409 82 L HA 0.546 4.936 4.340 0.082 0.000 0.272 82 L C -1.240 175.449 176.870 -0.302 0.000 0.980 82 L CA -0.553 54.041 54.840 -0.411 0.000 0.826 82 L CB 1.654 42.993 42.059 -1.200 0.000 1.268 82 L HN 0.535 nan 8.230 nan 0.000 0.407 83 K N 6.227 126.526 120.400 -0.169 0.000 2.182 83 K HA 0.666 5.036 4.320 0.082 0.000 0.262 83 K C -1.222 175.288 176.600 -0.149 0.000 0.957 83 K CA -0.555 55.640 56.287 -0.152 0.000 0.842 83 K CB 2.059 34.501 32.500 -0.096 0.000 1.099 83 K HN 0.531 nan 8.250 nan 0.000 0.438 84 I N 2.732 123.208 120.570 -0.157 0.000 2.439 84 I HA 0.126 4.345 4.170 0.082 0.000 0.283 84 I C 0.301 176.362 176.117 -0.093 0.000 1.023 84 I CA -0.806 60.422 61.300 -0.119 0.000 1.100 84 I CB 1.814 39.740 38.000 -0.123 0.000 1.238 84 I HN 0.651 nan 8.210 nan 0.000 0.445 85 T N 1.027 115.536 114.554 -0.075 0.000 2.899 85 T HA 0.264 4.663 4.350 0.082 0.000 0.284 85 T C 0.687 175.359 174.700 -0.046 0.000 1.004 85 T CA -0.422 61.642 62.100 -0.061 0.000 1.043 85 T CB 1.600 70.433 68.868 -0.059 0.000 1.013 85 T HN 0.719 nan 8.240 nan 0.000 0.518 86 S N 0.331 116.008 115.700 -0.038 0.000 3.706 86 S HA -0.154 4.365 4.470 0.082 0.000 0.363 86 S C 0.201 174.790 174.600 -0.018 0.000 0.999 86 S CA 0.158 58.342 58.200 -0.027 0.000 1.143 86 S CB -2.358 60.827 63.200 -0.026 0.000 0.902 86 S HN 1.873 nan 8.310 nan 0.000 0.476 87 V N -0.345 119.559 119.914 -0.018 0.000 3.185 87 V HA 0.765 4.934 4.120 0.082 0.000 0.305 87 V C 0.317 176.415 176.094 0.007 0.000 1.090 87 V CA 0.257 62.555 62.300 -0.003 0.000 1.107 87 V CB 1.517 33.337 31.823 -0.005 0.000 1.061 87 V HN 0.657 nan 8.190 nan 0.000 0.480 88 D N 1.768 122.181 120.400 0.022 0.000 2.583 88 D HA 0.401 5.090 4.640 0.082 0.000 0.248 88 D C -2.618 173.704 176.300 0.037 0.000 1.209 88 D CA -1.641 52.371 54.000 0.020 0.000 0.848 88 D CB 2.272 43.080 40.800 0.013 0.000 1.431 88 D HN 0.283 nan 8.370 nan 0.000 0.436 89 P HA -0.023 nan 4.420 nan 0.000 0.223 89 P C 0.935 178.270 177.300 0.059 0.000 1.144 89 P CA 1.319 64.447 63.100 0.046 0.000 0.783 89 P CB 0.033 31.747 31.700 0.022 0.000 0.771 90 A N -0.464 122.385 122.820 0.049 0.000 2.172 90 A HA -0.133 4.236 4.320 0.082 0.000 0.216 90 A C 1.641 179.270 177.584 0.074 0.000 1.154 90 A CA 1.259 53.328 52.037 0.053 0.000 0.701 90 A CB -0.813 18.211 19.000 0.041 0.000 0.789 90 A HN 0.109 nan 8.150 nan 0.000 0.465 91 D N -0.139 120.319 120.400 0.096 0.000 2.340 91 D HA 0.020 4.710 4.640 0.082 0.000 0.220 91 D C -0.100 176.331 176.300 0.218 0.000 1.039 91 D CA 0.395 54.491 54.000 0.161 0.000 0.866 91 D CB -0.030 40.858 40.800 0.147 0.000 0.913 91 D HN 0.173 nan 8.370 nan 0.000 0.523 92 T N 1.570 116.216 114.554 0.154 0.000 2.817 92 T HA 0.425 4.824 4.350 0.082 0.000 0.295 92 T C 0.182 174.958 174.700 0.126 0.000 0.958 92 T CA 0.033 62.232 62.100 0.165 0.000 1.157 92 T CB 0.846 69.800 68.868 0.144 0.000 0.898 92 T HN 0.148 nan 8.240 nan 0.000 0.536 93 A N 3.293 126.198 122.820 0.143 0.000 2.544 93 A HA 0.606 4.975 4.320 0.082 0.000 0.291 93 A C -0.310 177.275 177.584 0.000 0.000 1.055 93 A CA -1.007 51.019 52.037 -0.018 0.000 0.651 93 A CB 0.800 19.627 19.000 -0.287 0.000 1.296 93 A HN 0.528 nan 8.150 nan 0.000 0.431 94 T N 1.644 116.144 114.554 -0.091 0.000 2.780 94 T HA 0.521 4.920 4.350 0.082 0.000 0.294 94 T C -1.096 173.410 174.700 -0.324 0.000 0.949 94 T CA 0.765 62.772 62.100 -0.154 0.000 1.074 94 T CB -0.274 68.457 68.868 -0.230 0.000 0.910 94 T HN 0.316 nan 8.240 nan 0.000 0.501 95 Y N 2.574 122.776 120.300 -0.164 0.000 2.328 95 Y HA 0.447 5.068 4.550 0.117 0.000 0.337 95 Y C -0.268 175.615 175.900 -0.027 0.000 1.008 95 Y CA -0.931 57.180 58.100 0.018 0.000 1.129 95 Y CB 0.722 39.268 38.460 0.143 0.000 1.185 95 Y HN 0.572 nan 8.280 nan 0.000 0.476 96 Y N 1.577 122.115 120.300 0.397 0.000 2.409 96 Y HA 0.481 5.066 4.550 0.059 0.000 0.339 96 Y C -0.068 175.819 175.900 -0.022 0.000 1.033 96 Y CA -1.139 57.107 58.100 0.242 0.000 1.094 96 Y CB 1.474 40.111 38.460 0.294 0.000 1.210 96 Y HN 0.617 nan 8.280 nan 0.000 0.456 97 c N 5.194 123.668 118.600 -0.210 0.000 2.319 97 c HA 0.907 5.526 4.570 0.082 0.000 0.335 97 c C -0.413 173.419 174.090 -0.430 0.000 1.274 97 c CA -0.458 55.385 56.329 -0.809 0.000 1.806 97 c CB -0.850 41.012 42.510 -1.079 0.000 2.329 97 c HN 0.764 nan 8.230 nan 0.000 0.524 98 V N 4.904 124.503 119.914 -0.524 0.000 2.925 98 V HA 0.635 4.805 4.120 0.082 0.000 0.311 98 V C -0.529 175.328 176.094 -0.395 0.000 1.104 98 V CA -0.897 61.094 62.300 -0.515 0.000 0.954 98 V CB 1.555 32.747 31.823 -1.050 0.000 1.022 98 V HN 1.067 nan 8.190 nan 0.000 0.427 99 R N 3.168 123.489 120.500 -0.299 0.000 2.340 99 R HA 0.522 4.912 4.340 0.082 0.000 0.300 99 R C -0.254 175.909 176.300 -0.229 0.000 1.069 99 R CA -0.502 55.414 56.100 -0.307 0.000 0.984 99 R CB 0.620 30.652 30.300 -0.445 0.000 1.003 99 R HN 0.887 nan 8.270 nan 0.000 0.459 100 R N 6.394 126.810 120.500 -0.140 0.000 2.680 100 R HA 0.323 4.712 4.340 0.082 0.000 0.278 100 R C -2.823 173.495 176.300 0.030 0.000 1.582 100 R CA -1.876 54.194 56.100 -0.049 0.000 1.177 100 R CB 1.654 31.950 30.300 -0.007 0.000 1.232 100 R HN 0.509 nan 8.270 nan 0.000 0.528 101 P HA 0.299 nan 4.420 nan 0.000 0.276 101 P C -0.139 177.187 177.300 0.043 0.000 1.244 101 P CA -0.353 62.753 63.100 0.011 0.000 0.801 101 P CB 0.864 32.524 31.700 -0.066 0.000 1.006 102 I N -3.141 117.491 120.570 0.104 0.000 3.436 102 I HA 0.559 4.778 4.170 0.082 0.000 0.300 102 I C -0.343 175.783 176.117 0.016 0.000 1.131 102 I CA -1.076 60.276 61.300 0.088 0.000 1.001 102 I CB 0.886 39.009 38.000 0.205 0.000 1.305 102 I HN 0.053 nan 8.210 nan 0.000 0.494 103 T N 2.954 117.514 114.554 0.009 0.000 2.923 103 T HA 0.038 4.437 4.350 0.082 0.000 0.309 103 T C -1.519 173.127 174.700 -0.089 0.000 1.059 103 T CA -0.109 61.973 62.100 -0.029 0.000 1.133 103 T CB -0.116 68.748 68.868 -0.007 0.000 1.053 103 T HN 0.608 nan 8.240 nan 0.000 0.530 104 P HA 0.047 nan 4.420 nan 0.000 0.237 104 P C 0.161 177.410 177.300 -0.085 0.000 1.178 104 P CA 0.185 63.229 63.100 -0.094 0.000 0.766 104 P CB 0.057 31.692 31.700 -0.109 0.000 0.876 105 V N 1.723 121.578 119.914 -0.099 0.000 2.585 105 V HA -0.055 4.114 4.120 0.082 0.000 0.296 105 V C 2.261 178.325 176.094 -0.051 0.000 1.035 105 V CA 0.301 62.556 62.300 -0.076 0.000 1.084 105 V CB 0.328 32.100 31.823 -0.084 0.000 0.953 105 V HN -0.030 nan 8.190 nan 0.000 0.483 106 L N 4.812 126.010 121.223 -0.042 0.000 2.056 106 L HA -0.020 4.369 4.340 0.082 0.000 0.207 106 L C 1.003 177.853 176.870 -0.032 0.000 1.078 106 L CA 0.880 55.700 54.840 -0.033 0.000 0.749 106 L CB -0.209 41.833 42.059 -0.028 0.000 0.901 106 L HN 0.481 nan 8.230 nan 0.000 0.433 107 V N 1.291 121.185 119.914 -0.034 0.000 2.276 107 V HA 0.014 4.183 4.120 0.082 0.000 0.249 107 V C -0.122 175.949 176.094 -0.040 0.000 1.160 107 V CA -0.166 62.112 62.300 -0.036 0.000 1.042 107 V CB 0.002 31.803 31.823 -0.036 0.000 1.224 107 V HN 0.142 nan 8.190 nan 0.000 0.496 108 D N 4.530 124.908 120.400 -0.037 0.000 2.468 108 D HA 0.601 5.291 4.640 0.082 0.000 0.218 108 D C -0.039 176.234 176.300 -0.046 0.000 1.155 108 D CA 0.437 54.415 54.000 -0.037 0.000 0.924 108 D CB 0.999 41.781 40.800 -0.030 0.000 1.029 108 D HN 0.644 nan 8.370 nan 0.000 0.515 109 A N 3.363 126.153 122.820 -0.050 0.000 2.522 109 A HA 0.365 4.734 4.320 0.082 0.000 0.291 109 A C -0.813 176.740 177.584 -0.051 0.000 1.039 109 A CA -0.776 51.234 52.037 -0.045 0.000 0.643 109 A CB 0.608 19.590 19.000 -0.031 0.000 1.310 109 A HN 0.353 nan 8.150 nan 0.000 0.436 110 M N 2.522 122.107 119.600 -0.025 0.000 2.725 110 M HA 0.162 4.691 4.480 0.082 0.000 0.322 110 M C 0.381 176.699 176.300 0.031 0.000 1.393 110 M CA -0.240 55.011 55.300 -0.082 0.000 1.452 110 M CB -0.036 32.452 32.600 -0.187 0.000 1.242 110 M HN 0.764 nan 8.290 nan 0.000 0.487 111 D N 0.887 121.252 120.400 -0.059 0.000 2.289 111 D HA -0.107 4.583 4.640 0.082 0.000 0.207 111 D C -0.398 175.673 176.300 -0.382 0.000 0.966 111 D CA 1.085 54.978 54.000 -0.179 0.000 0.868 111 D CB 0.051 40.715 40.800 -0.227 0.000 0.943 111 D HN 0.345 nan 8.370 nan 0.000 0.514 112 Y N -1.029 119.290 120.300 0.031 0.000 2.386 112 Y HA 0.414 5.014 4.550 0.083 0.000 0.334 112 Y C -1.002 174.955 175.900 0.095 0.000 1.002 112 Y CA -1.240 56.916 58.100 0.094 0.000 1.068 112 Y CB 1.324 39.771 38.460 -0.022 0.000 1.203 112 Y HN -0.228 nan 8.280 nan 0.000 0.443 113 W N 1.640 122.983 121.300 0.073 0.000 2.627 113 W HA 0.702 5.389 4.660 0.046 0.000 0.339 113 W C 0.543 177.124 176.519 0.104 0.000 1.058 113 W CA -1.185 56.184 57.345 0.039 0.000 1.223 113 W CB 1.368 30.792 29.460 -0.060 0.000 1.389 113 W HN 0.688 nan 8.180 nan 0.000 0.541 114 G N 1.014 110.006 108.800 0.321 0.000 2.683 114 G HA2 0.056 4.066 3.960 0.082 0.000 0.260 114 G HA3 0.056 4.066 3.960 0.082 0.000 0.260 114 G C 0.468 175.588 174.900 0.367 0.000 1.238 114 G CA -0.263 45.005 45.100 0.279 0.000 0.934 114 G HN 0.444 nan 8.290 nan 0.000 0.534 115 Q N -0.366 119.598 119.800 0.273 0.000 2.435 115 Q HA 0.180 4.569 4.340 0.082 0.000 0.207 115 Q C 1.347 177.524 176.000 0.295 0.000 0.956 115 Q CA 0.899 56.860 55.803 0.264 0.000 0.917 115 Q CB -0.084 28.751 28.738 0.162 0.000 0.997 115 Q HN 1.189 nan 8.270 nan 0.000 0.497 116 G N 0.346 109.290 108.800 0.241 0.000 2.692 116 G HA2 -0.179 3.830 3.960 0.082 0.000 0.686 116 G HA3 -0.179 3.830 3.960 0.082 0.000 0.686 116 G C -0.745 174.147 174.900 -0.012 0.000 1.243 116 G CA -0.106 44.948 45.100 -0.075 0.000 0.782 116 G HN 0.117 nan 8.290 nan 0.000 0.625 117 T N -0.346 114.205 114.554 -0.005 0.000 2.848 117 T HA 0.664 5.063 4.350 0.082 0.000 0.285 117 T C 0.339 175.081 174.700 0.070 0.000 0.995 117 T CA 0.630 62.766 62.100 0.060 0.000 0.970 117 T CB 1.354 70.288 68.868 0.109 0.000 0.976 117 T HN 1.760 nan 8.240 nan 0.000 0.441 118 S N 3.786 119.518 115.700 0.052 0.000 2.499 118 S HA 0.578 5.098 4.470 0.082 0.000 0.275 118 S C -0.480 174.177 174.600 0.096 0.000 1.257 118 S CA -0.482 57.759 58.200 0.068 0.000 1.050 118 S CB 0.054 63.275 63.200 0.036 0.000 0.937 118 S HN 0.582 nan 8.310 nan 0.000 0.490 119 V N 5.409 125.420 119.914 0.162 0.000 2.448 119 V HA 0.462 4.632 4.120 0.082 0.000 0.295 119 V C -0.035 176.150 176.094 0.152 0.000 1.025 119 V CA -0.682 61.700 62.300 0.137 0.000 0.859 119 V CB 2.017 33.912 31.823 0.121 0.000 0.988 119 V HN 0.942 nan 8.190 nan 0.000 0.431 120 T N 4.354 118.983 114.554 0.126 0.000 2.779 120 T HA 0.554 4.954 4.350 0.082 0.000 0.280 120 T C -0.377 174.426 174.700 0.171 0.000 0.987 120 T CA -0.378 61.823 62.100 0.169 0.000 0.966 120 T CB 1.536 70.516 68.868 0.185 0.000 0.933 120 T HN 0.332 nan 8.240 nan 0.000 0.442 121 V N 3.183 123.194 119.914 0.162 0.000 2.370 121 V HA 0.775 4.945 4.120 0.082 0.000 0.283 121 V C 0.074 176.240 176.094 0.120 0.000 1.023 121 V CA -0.367 62.007 62.300 0.122 0.000 0.857 121 V CB 1.388 33.261 31.823 0.084 0.000 0.985 121 V HN 0.932 nan 8.190 nan 0.000 0.443 122 S N 2.743 118.505 115.700 0.103 0.000 2.565 122 S HA 0.408 4.928 4.470 0.082 0.000 0.269 122 S C 0.592 175.153 174.600 -0.064 0.000 1.153 122 S CA -0.248 57.960 58.200 0.013 0.000 0.835 122 S CB 2.323 65.534 63.200 0.019 0.000 1.122 122 S HN 0.576 nan 8.310 nan 0.000 0.462 123 S N 1.291 116.909 115.700 -0.137 0.000 2.558 123 S HA 0.351 4.870 4.470 0.082 0.000 0.217 123 S C 0.882 175.336 174.600 -0.244 0.000 0.975 123 S CA 0.325 58.440 58.200 -0.142 0.000 0.912 123 S CB -0.146 62.986 63.200 -0.113 0.000 0.776 123 S HN 0.904 nan 8.310 nan 0.000 0.526 124 A N 2.688 125.217 122.820 -0.485 0.000 2.386 124 A HA 0.407 4.776 4.320 0.082 0.000 0.246 124 A C 0.426 177.677 177.584 -0.555 0.000 1.089 124 A CA -0.278 51.323 52.037 -0.726 0.000 0.790 124 A CB 0.230 18.361 19.000 -1.449 0.000 1.042 124 A HN 0.475 nan 8.150 nan 0.000 0.497 125 K N 0.134 120.355 120.400 -0.298 0.000 2.328 125 K HA 0.542 4.912 4.320 0.082 0.000 0.246 125 K C -0.807 175.952 176.600 0.266 0.000 0.955 125 K CA -0.536 55.762 56.287 0.018 0.000 0.817 125 K CB 1.020 33.530 32.500 0.017 0.000 1.208 125 K HN 0.439 nan 8.250 nan 0.000 0.432 126 T N 2.162 116.941 114.554 0.375 0.000 2.891 126 T HA 0.039 4.438 4.350 0.082 0.000 0.296 126 T C -0.514 174.372 174.700 0.309 0.000 1.025 126 T CA 0.489 62.828 62.100 0.399 0.000 1.149 126 T CB -0.008 68.999 68.868 0.232 0.000 1.007 126 T HN 0.602 nan 8.240 nan 0.000 0.528 127 T N 5.855 120.631 114.554 0.369 0.000 3.172 127 T HA 0.414 4.813 4.350 0.082 0.000 0.320 127 T C -2.781 172.051 174.700 0.220 0.000 1.085 127 T CA -1.129 61.120 62.100 0.247 0.000 1.052 127 T CB 1.985 70.971 68.868 0.197 0.000 1.107 127 T HN 0.213 nan 8.240 nan 0.000 0.458 128 P HA 0.323 nan 4.420 nan 0.000 0.272 128 P C -2.651 174.643 177.300 -0.010 0.000 1.223 128 P CA -1.524 61.624 63.100 0.080 0.000 0.784 128 P CB -0.475 31.274 31.700 0.081 0.000 0.923 129 P HA 0.144 nan 4.420 nan 0.000 0.275 129 P C -0.489 176.752 177.300 -0.098 0.000 1.228 129 P CA 0.051 63.112 63.100 -0.064 0.000 0.786 129 P CB 0.434 32.009 31.700 -0.208 0.000 0.927 130 S N 0.695 116.320 115.700 -0.125 0.000 2.525 130 S HA 0.379 4.898 4.470 0.082 0.000 0.278 130 S C -0.131 174.163 174.600 -0.510 0.000 1.234 130 S CA -0.522 57.477 58.200 -0.336 0.000 1.058 130 S CB 0.457 63.432 63.200 -0.376 0.000 0.983 130 S HN 0.160 nan 8.310 nan 0.000 0.495 131 V N 4.483 124.065 119.914 -0.553 0.000 2.409 131 V HA 0.422 4.591 4.120 0.082 0.000 0.291 131 V C -1.427 174.403 176.094 -0.439 0.000 1.020 131 V CA -0.645 61.414 62.300 -0.402 0.000 0.848 131 V CB 0.633 32.324 31.823 -0.219 0.000 0.990 131 V HN 0.779 nan 8.190 nan 0.000 0.430 132 Y N 5.696 126.012 120.300 0.027 0.000 2.364 132 Y HA 0.592 5.191 4.550 0.082 0.000 0.340 132 Y C -2.379 173.554 175.900 0.054 0.000 0.975 132 Y CA -3.323 54.800 58.100 0.040 0.000 1.089 132 Y CB 1.777 40.263 38.460 0.043 0.000 1.192 132 Y HN 0.440 nan 8.280 nan 0.000 0.454 133 P HA 0.297 nan 4.420 nan 0.000 0.278 133 P C -1.000 176.402 177.300 0.169 0.000 1.238 133 P CA -0.281 62.927 63.100 0.179 0.000 0.794 133 P CB 0.952 32.752 31.700 0.167 0.000 0.955 134 L N 1.794 123.110 121.223 0.156 0.000 2.342 134 L HA 0.745 5.134 4.340 0.082 0.000 0.276 134 L C 0.066 176.972 176.870 0.059 0.000 0.997 134 L CA -0.614 54.291 54.840 0.107 0.000 0.838 134 L CB 1.452 43.574 42.059 0.105 0.000 1.224 134 L HN 0.350 nan 8.230 nan 0.000 0.416 135 A N 3.880 126.740 122.820 0.067 0.000 2.413 135 A HA 0.978 5.348 4.320 0.082 0.000 0.307 135 A C -2.406 175.218 177.584 0.067 0.000 1.087 135 A CA -1.246 50.823 52.037 0.053 0.000 0.750 135 A CB 0.871 19.990 19.000 0.199 0.000 1.296 135 A HN 0.513 nan 8.150 nan 0.000 0.423 145 M N 2.289 121.895 119.600 0.011 0.000 2.371 145 M HA 0.671 5.201 4.480 0.082 0.000 0.301 145 M C -0.356 175.942 176.300 -0.004 0.000 1.173 145 M CA -0.357 54.943 55.300 -0.001 0.000 1.020 145 M CB 1.249 33.840 32.600 -0.015 0.000 1.490 145 M HN 0.440 nan 8.290 nan 0.000 0.485 146 V N 0.612 120.506 119.914 -0.033 0.000 2.808 146 V HA 0.493 4.663 4.120 0.082 0.000 0.308 146 V C -0.996 175.004 176.094 -0.155 0.000 1.099 146 V CA -0.289 61.972 62.300 -0.065 0.000 0.920 146 V CB 2.442 34.252 31.823 -0.021 0.000 1.014 146 V HN 0.932 nan 8.190 nan 0.000 0.425 147 T N 8.108 122.570 114.554 -0.153 0.000 2.767 147 T HA 0.668 5.067 4.350 0.082 0.000 0.284 147 T C -0.297 174.251 174.700 -0.253 0.000 0.973 147 T CA -0.101 61.889 62.100 -0.183 0.000 0.996 147 T CB 0.787 69.601 68.868 -0.090 0.000 0.927 147 T HN 0.531 nan 8.240 nan 0.000 0.456 148 L N 1.792 122.803 121.223 -0.354 0.000 2.260 148 L HA 0.994 5.384 4.340 0.082 0.000 0.265 148 L C 0.709 177.456 176.870 -0.206 0.000 1.015 148 L CA -0.993 53.637 54.840 -0.349 0.000 0.826 148 L CB 1.972 43.698 42.059 -0.555 0.000 1.373 148 L HN 0.811 nan 8.230 nan 0.000 0.450 149 G N -0.998 107.817 108.800 0.025 0.000 2.488 149 G HA2 0.525 4.534 3.960 0.082 0.000 0.301 149 G HA3 0.525 4.534 3.960 0.082 0.000 0.301 149 G C -1.891 173.295 174.900 0.478 0.000 1.339 149 G CA -0.272 45.022 45.100 0.324 0.000 0.803 149 G HN 0.919 nan 8.290 nan 0.000 0.482 150 c N -1.130 117.731 118.600 0.434 0.000 2.888 150 c HA 0.857 5.476 4.570 0.082 0.000 0.308 150 c C -0.855 173.343 174.090 0.180 0.000 1.213 150 c CA -1.129 55.331 56.329 0.218 0.000 1.461 150 c CB 0.721 43.253 42.510 0.038 0.000 1.934 150 c HN 1.073 nan 8.230 nan 0.000 0.474 151 L N 3.310 124.632 121.223 0.165 0.000 2.287 151 L HA 0.773 5.162 4.340 0.082 0.000 0.287 151 L C -0.559 176.384 176.870 0.121 0.000 1.022 151 L CA -0.283 54.662 54.840 0.176 0.000 0.814 151 L CB 1.450 43.651 42.059 0.237 0.000 1.217 151 L HN 0.731 nan 8.230 nan 0.000 0.420 152 V N 5.876 125.859 119.914 0.115 0.000 2.304 152 V HA 0.469 4.638 4.120 0.082 0.000 0.278 152 V C -0.119 176.092 176.094 0.195 0.000 1.018 152 V CA -0.656 61.686 62.300 0.070 0.000 0.814 152 V CB 0.905 32.734 31.823 0.011 0.000 1.021 152 V HN 0.773 nan 8.190 nan 0.000 0.440 153 K N 3.296 123.784 120.400 0.148 0.000 2.345 153 K HA 0.634 5.004 4.320 0.082 0.000 0.255 153 K C 0.589 177.289 176.600 0.166 0.000 0.934 153 K CA 0.125 56.523 56.287 0.184 0.000 0.801 153 K CB 1.747 34.379 32.500 0.219 0.000 1.137 153 K HN 0.921 nan 8.250 nan 0.000 0.424 154 G N 3.655 112.524 108.800 0.116 0.000 2.289 154 G HA2 -0.271 3.739 3.960 0.082 0.000 0.280 154 G HA3 -0.271 3.739 3.960 0.082 0.000 0.280 154 G C -0.750 174.209 174.900 0.098 0.000 1.089 154 G CA 0.815 45.952 45.100 0.061 0.000 0.939 154 G HN 0.674 nan 8.290 nan 0.000 0.499 155 Y N -1.993 118.336 120.300 0.049 0.000 2.602 155 Y HA 0.895 5.494 4.550 0.082 0.000 0.330 155 Y C -0.375 175.674 175.900 0.248 0.000 1.114 155 Y CA -3.054 55.037 58.100 -0.015 0.000 1.182 155 Y CB 1.480 39.731 38.460 -0.348 0.000 1.305 155 Y HN 0.556 nan 8.280 nan 0.000 0.502 156 F N 2.754 122.839 119.950 0.225 0.000 2.654 156 F HA 0.607 5.182 4.527 0.080 0.000 0.314 156 F C -3.166 172.899 175.800 0.442 0.000 1.116 156 F CA -2.002 56.193 58.000 0.325 0.000 1.017 156 F CB 2.211 41.320 39.000 0.181 0.000 1.285 156 F HN 0.463 nan 8.300 nan 0.000 0.448 157 P HA 0.251 nan 4.420 nan 0.000 0.301 157 P C -0.993 176.271 177.300 -0.061 0.000 1.309 157 P CA -0.298 62.337 63.100 -0.774 0.000 0.782 157 P CB 1.177 32.252 31.700 -1.042 0.000 1.282 158 E N 0.276 120.280 120.200 -0.325 0.000 2.418 158 E HA 0.161 4.560 4.350 0.082 0.000 0.261 158 E C -1.766 174.772 176.600 -0.102 0.000 1.070 158 E CA -0.537 55.739 56.400 -0.207 0.000 0.931 158 E CB -0.407 29.037 29.700 -0.426 0.000 0.954 158 E HN 0.410 nan 8.360 nan 0.000 0.439 159 P HA 0.331 nan 4.420 nan 0.000 0.290 159 P C -0.911 176.388 177.300 -0.000 0.000 1.302 159 P CA -0.693 62.395 63.100 -0.020 0.000 0.893 159 P CB 1.193 32.863 31.700 -0.049 0.000 1.272 160 V N -3.084 116.761 119.914 -0.115 0.000 2.919 160 V HA 0.922 5.092 4.120 0.082 0.000 0.316 160 V C -0.269 175.746 176.094 -0.133 0.000 1.077 160 V CA -0.655 61.524 62.300 -0.203 0.000 0.977 160 V CB 1.268 32.783 31.823 -0.514 0.000 1.039 160 V HN 0.812 nan 8.190 nan 0.000 0.441 161 T N 0.079 114.559 114.554 -0.124 0.000 2.885 161 T HA 0.832 5.232 4.350 0.082 0.000 0.285 161 T C -0.756 173.866 174.700 -0.130 0.000 1.019 161 T CA -0.708 61.332 62.100 -0.100 0.000 1.010 161 T CB 1.631 70.453 68.868 -0.078 0.000 1.022 161 T HN 0.997 nan 8.240 nan 0.000 0.466 162 V N 2.832 122.672 119.914 -0.122 0.000 2.638 162 V HA 0.774 4.943 4.120 0.082 0.000 0.306 162 V C 0.303 176.287 176.094 -0.183 0.000 1.052 162 V CA -0.654 61.528 62.300 -0.196 0.000 0.885 162 V CB 1.778 33.489 31.823 -0.187 0.000 0.999 162 V HN 1.349 nan 8.190 nan 0.000 0.424 163 T N -0.010 114.386 114.554 -0.263 0.000 2.887 163 T HA 0.758 5.157 4.350 0.082 0.000 0.292 163 T C -1.475 173.031 174.700 -0.322 0.000 1.087 163 T CA -0.743 61.263 62.100 -0.158 0.000 1.009 163 T CB 1.981 70.811 68.868 -0.064 0.000 1.203 163 T HN 0.441 nan 8.240 nan 0.000 0.518 164 W N 0.611 121.895 121.300 -0.027 0.000 2.656 164 W HA 0.564 5.272 4.660 0.081 0.000 0.327 164 W C -0.095 176.417 176.519 -0.011 0.000 1.041 164 W CA -0.404 56.928 57.345 -0.020 0.000 1.229 164 W CB 0.961 30.403 29.460 -0.031 0.000 1.397 164 W HN 0.805 nan 8.180 nan 0.000 0.479 165 N N 1.885 120.709 118.700 0.206 0.000 2.705 165 N HA -0.238 4.551 4.740 0.082 0.000 0.255 165 N C 0.220 175.775 175.510 0.075 0.000 1.008 165 N CA 1.584 54.712 53.050 0.130 0.000 0.742 165 N CB -1.606 36.967 38.487 0.143 0.000 0.906 165 N HN 0.538 nan 8.380 nan 0.000 0.541 166 S N -2.607 113.114 115.700 0.036 0.000 3.473 166 S HA -0.174 4.345 4.470 0.082 0.000 0.339 166 S C 1.407 176.020 174.600 0.021 0.000 1.148 166 S CA 1.889 60.095 58.200 0.011 0.000 0.969 166 S CB -1.483 61.723 63.200 0.010 0.000 0.936 166 S HN 1.624 nan 8.310 nan 0.000 0.530 167 G N -0.361 108.465 108.800 0.043 0.000 2.194 167 G HA2 -0.333 3.676 3.960 0.082 0.000 0.236 167 G HA3 -0.333 3.676 3.960 0.082 0.000 0.236 167 G C 0.952 175.881 174.900 0.049 0.000 0.987 167 G CA 0.948 46.075 45.100 0.044 0.000 0.635 167 G HN 1.670 nan 8.290 nan 0.000 0.520 168 S N -0.969 114.763 115.700 0.053 0.000 2.474 168 S HA 0.322 4.841 4.470 0.082 0.000 0.235 168 S C 0.973 175.602 174.600 0.048 0.000 0.997 168 S CA 1.380 59.607 58.200 0.044 0.000 0.949 168 S CB 0.178 63.404 63.200 0.044 0.000 0.766 168 S HN 1.238 nan 8.310 nan 0.000 0.517 169 L N 2.381 123.650 121.223 0.076 0.000 2.324 169 L HA 0.583 4.972 4.340 0.082 0.000 0.274 169 L C 0.623 177.527 176.870 0.057 0.000 1.012 169 L CA 0.115 54.991 54.840 0.060 0.000 0.859 169 L CB 1.286 43.399 42.059 0.089 0.000 1.224 169 L HN 0.278 nan 8.230 nan 0.000 0.429 170 S N 0.444 116.148 115.700 0.006 0.000 2.613 170 S HA 0.262 4.782 4.470 0.082 0.000 0.235 170 S C 0.731 175.291 174.600 -0.066 0.000 1.073 170 S CA -0.082 58.114 58.200 -0.006 0.000 0.899 170 S CB -0.032 63.167 63.200 -0.002 0.000 0.818 170 S HN 0.476 nan 8.310 nan 0.000 0.484 171 S N 1.294 116.947 115.700 -0.078 0.000 2.576 171 S HA 0.516 5.036 4.470 0.082 0.000 0.276 171 S C 1.240 175.738 174.600 -0.170 0.000 1.339 171 S CA 0.371 58.506 58.200 -0.109 0.000 1.039 171 S CB 0.483 63.636 63.200 -0.078 0.000 0.902 171 S HN 1.315 nan 8.310 nan 0.000 0.516 172 G N 0.923 109.596 108.800 -0.212 0.000 2.166 172 G HA2 -0.228 3.781 3.960 0.082 0.000 0.260 172 G HA3 -0.228 3.781 3.960 0.082 0.000 0.260 172 G C 0.022 174.684 174.900 -0.397 0.000 0.986 172 G CA 0.180 45.118 45.100 -0.269 0.000 0.683 172 G HN 0.663 nan 8.290 nan 0.000 0.527 173 V N 1.988 121.654 119.914 -0.413 0.000 2.481 173 V HA 0.569 4.738 4.120 0.082 0.000 0.286 173 V C 0.042 175.817 176.094 -0.532 0.000 1.042 173 V CA -0.778 61.296 62.300 -0.376 0.000 0.928 173 V CB 1.556 33.289 31.823 -0.150 0.000 0.986 173 V HN 0.358 nan 8.190 nan 0.000 0.462 174 H N 2.205 121.183 119.070 -0.153 0.000 2.727 174 H HA 0.425 5.030 4.556 0.082 0.000 0.330 174 H C -0.581 174.517 175.328 -0.385 0.000 0.986 174 H CA -0.412 55.432 56.048 -0.339 0.000 1.251 174 H CB 2.016 31.476 29.762 -0.503 0.000 1.493 174 H HN 0.537 nan 8.280 nan 0.000 0.515 175 T N 4.944 119.367 114.554 -0.217 0.000 2.770 175 T HA 0.348 4.747 4.350 0.082 0.000 0.283 175 T C 0.123 174.711 174.700 -0.185 0.000 0.988 175 T CA -0.526 61.519 62.100 -0.092 0.000 0.957 175 T CB 0.251 69.136 68.868 0.030 0.000 0.930 175 T HN 0.172 nan 8.240 nan 0.000 0.443 176 F N 3.226 123.249 119.950 0.122 0.000 2.377 176 F HA 0.459 5.034 4.527 0.079 0.000 0.328 176 F C -1.760 174.095 175.800 0.092 0.000 1.094 176 F CA -2.579 55.478 58.000 0.096 0.000 1.093 176 F CB 0.059 39.110 39.000 0.085 0.000 1.214 176 F HN 0.321 nan 8.300 nan 0.000 0.518 177 P HA 0.150 nan 4.420 nan 0.000 0.267 177 P C -0.931 176.490 177.300 0.202 0.000 1.200 177 P CA -0.291 62.918 63.100 0.183 0.000 0.772 177 P CB 0.440 32.230 31.700 0.150 0.000 0.855 178 A N 2.320 125.252 122.820 0.186 0.000 2.425 178 A HA 0.491 4.861 4.320 0.082 0.000 0.249 178 A C 0.100 177.827 177.584 0.238 0.000 1.084 178 A CA -0.167 52.007 52.037 0.228 0.000 0.781 178 A CB -0.108 19.017 19.000 0.208 0.000 1.019 178 A HN 0.465 nan 8.150 nan 0.000 0.490 179 V N 0.913 120.955 119.914 0.214 0.000 2.823 179 V HA 0.666 4.835 4.120 0.082 0.000 0.312 179 V C -0.250 175.886 176.094 0.070 0.000 1.072 179 V CA -1.055 61.335 62.300 0.151 0.000 0.937 179 V CB 1.358 33.230 31.823 0.082 0.000 1.013 179 V HN 0.758 nan 8.190 nan 0.000 0.430 180 L N 3.304 124.500 121.223 -0.044 0.000 2.410 180 L HA 0.458 4.847 4.340 0.082 0.000 0.273 180 L C 0.220 177.012 176.870 -0.131 0.000 1.152 180 L CA 0.412 55.114 54.840 -0.230 0.000 0.855 180 L CB 0.840 42.739 42.059 -0.268 0.000 1.129 180 L HN 0.881 nan 8.230 nan 0.000 0.463 181 Q N 2.560 122.271 119.800 -0.147 0.000 2.294 181 Q HA 0.182 4.571 4.340 0.082 0.000 0.264 181 Q C -0.474 175.466 176.000 -0.101 0.000 0.992 181 Q CA -0.393 55.357 55.803 -0.089 0.000 0.747 181 Q CB 1.534 30.243 28.738 -0.048 0.000 1.262 181 Q HN 0.698 nan 8.270 nan 0.000 0.452 182 S N 3.973 119.618 115.700 -0.091 0.000 3.631 182 S HA -0.183 4.336 4.470 0.082 0.000 0.366 182 S C 0.042 174.565 174.600 -0.129 0.000 0.993 182 S CA 1.264 59.410 58.200 -0.091 0.000 1.167 182 S CB -0.992 62.170 63.200 -0.064 0.000 0.909 182 S HN 1.055 nan 8.310 nan 0.000 0.478 183 D N -1.789 118.507 120.400 -0.174 0.000 2.946 183 D HA -0.181 4.508 4.640 0.082 0.000 0.202 183 D C -0.178 175.951 176.300 -0.286 0.000 1.068 183 D CA 1.836 55.696 54.000 -0.234 0.000 1.011 183 D CB -0.918 39.757 40.800 -0.209 0.000 1.105 183 D HN 0.681 nan 8.370 nan 0.000 0.425 184 L N -0.135 120.941 121.223 -0.246 0.000 2.333 184 L HA 0.512 4.901 4.340 0.082 0.000 0.269 184 L C 0.111 176.779 176.870 -0.337 0.000 1.010 184 L CA -1.106 53.603 54.840 -0.218 0.000 0.818 184 L CB 1.252 43.254 42.059 -0.095 0.000 1.306 184 L HN -0.181 nan 8.230 nan 0.000 0.430 185 Y N 0.072 120.168 120.300 -0.341 0.000 2.301 185 Y HA 0.478 5.074 4.550 0.078 0.000 0.325 185 Y C 0.678 176.279 175.900 -0.498 0.000 1.203 185 Y CA -0.418 57.379 58.100 -0.505 0.000 1.255 185 Y CB 1.705 39.644 38.460 -0.869 0.000 1.232 185 Y HN 0.505 nan 8.280 nan 0.000 0.501 186 T N 1.818 116.369 114.554 -0.005 0.000 2.912 186 T HA 0.763 5.162 4.350 0.082 0.000 0.299 186 T C -1.146 173.691 174.700 0.228 0.000 1.052 186 T CA -0.850 61.337 62.100 0.144 0.000 0.996 186 T CB 1.356 70.286 68.868 0.103 0.000 1.070 186 T HN 0.584 nan 8.240 nan 0.000 0.465 187 L N -0.954 120.447 121.223 0.297 0.000 2.397 187 L HA 1.036 5.425 4.340 0.082 0.000 0.251 187 L C -0.689 176.315 176.870 0.224 0.000 1.064 187 L CA -0.895 54.098 54.840 0.255 0.000 0.859 187 L CB 1.519 43.748 42.059 0.283 0.000 1.468 187 L HN 0.719 nan 8.230 nan 0.000 0.411 188 S N -0.631 115.229 115.700 0.268 0.000 2.627 188 S HA 0.858 5.377 4.470 0.082 0.000 0.283 188 S C -1.353 173.510 174.600 0.437 0.000 1.127 188 S CA -0.488 57.887 58.200 0.291 0.000 0.863 188 S CB 1.758 65.083 63.200 0.209 0.000 1.121 188 S HN 0.948 nan 8.310 nan 0.000 0.479 189 S N 1.297 117.243 115.700 0.410 0.000 2.548 189 S HA 0.718 5.237 4.470 0.082 0.000 0.276 189 S C -0.943 173.978 174.600 0.535 0.000 1.129 189 S CA -0.522 57.958 58.200 0.467 0.000 0.931 189 S CB 1.076 64.527 63.200 0.418 0.000 1.068 189 S HN 0.828 nan 8.310 nan 0.000 0.480 190 S N 2.740 118.674 115.700 0.390 0.000 2.568 190 S HA 0.875 5.394 4.470 0.082 0.000 0.302 190 S C -0.850 173.632 174.600 -0.197 0.000 1.082 190 S CA -0.727 57.563 58.200 0.151 0.000 1.009 190 S CB 1.606 64.936 63.200 0.217 0.000 1.069 190 S HN 1.151 nan 8.310 nan 0.000 0.500 191 V N 1.468 121.051 119.914 -0.551 0.000 2.808 191 V HA 0.702 4.871 4.120 0.082 0.000 0.308 191 V C -1.096 174.709 176.094 -0.482 0.000 1.099 191 V CA -0.133 61.736 62.300 -0.718 0.000 0.920 191 V CB 2.215 33.185 31.823 -1.421 0.000 1.014 191 V HN 1.134 nan 8.190 nan 0.000 0.425 192 T N 6.217 120.572 114.554 -0.331 0.000 2.779 192 T HA 0.727 5.126 4.350 0.082 0.000 0.280 192 T C -0.547 174.035 174.700 -0.197 0.000 0.987 192 T CA -0.258 61.708 62.100 -0.223 0.000 0.966 192 T CB 1.283 70.077 68.868 -0.125 0.000 0.933 192 T HN 1.197 nan 8.240 nan 0.000 0.442 193 V N 1.531 121.343 119.914 -0.170 0.000 3.078 193 V HA 0.811 4.980 4.120 0.082 0.000 0.311 193 V C -3.185 172.883 176.094 -0.043 0.000 1.138 193 V CA -3.357 58.879 62.300 -0.106 0.000 1.007 193 V CB 1.910 33.667 31.823 -0.108 0.000 1.045 193 V HN 0.464 nan 8.190 nan 0.000 0.432 194 P HA 0.323 nan 4.420 nan 0.000 0.275 194 P C 0.707 178.046 177.300 0.066 0.000 1.227 194 P CA 0.079 63.191 63.100 0.021 0.000 0.781 194 P CB 1.063 32.774 31.700 0.018 0.000 0.906 195 S N 0.987 116.734 115.700 0.078 0.000 2.465 195 S HA -0.167 4.352 4.470 0.082 0.000 0.241 195 S C 1.930 176.592 174.600 0.104 0.000 1.000 195 S CA 1.448 59.724 58.200 0.126 0.000 0.964 195 S CB -0.702 62.558 63.200 0.100 0.000 0.763 195 S HN 0.620 nan 8.310 nan 0.000 0.512 196 S N 1.880 117.621 115.700 0.069 0.000 2.399 196 S HA -0.142 4.378 4.470 0.082 0.000 0.231 196 S C 1.928 176.565 174.600 0.061 0.000 1.022 196 S CA 1.778 60.008 58.200 0.050 0.000 0.983 196 S CB -0.523 62.698 63.200 0.034 0.000 0.803 196 S HN 0.762 nan 8.310 nan 0.000 0.480 197 T N -3.976 110.635 114.554 0.094 0.000 3.060 197 T HA 0.236 4.635 4.350 0.082 0.000 0.249 197 T C -0.199 174.620 174.700 0.199 0.000 1.079 197 T CA -0.459 61.708 62.100 0.111 0.000 1.013 197 T CB -0.178 68.747 68.868 0.095 0.000 0.975 197 T HN 0.500 nan 8.240 nan 0.000 0.518 198 W N 1.924 123.222 121.300 -0.003 0.000 3.129 198 W HA 0.532 5.242 4.660 0.084 0.000 0.333 198 W C -2.762 173.759 176.519 0.004 0.000 1.141 198 W CA -2.279 55.067 57.345 0.002 0.000 1.224 198 W CB 2.255 31.712 29.460 -0.004 0.000 1.393 198 W HN -0.193 nan 8.180 nan 0.000 0.499 199 P HA -0.015 nan 4.420 nan 0.000 0.255 199 P C 1.318 178.363 177.300 -0.425 0.000 1.248 199 P CA 0.864 63.294 63.100 -1.117 0.000 0.807 199 P CB 0.332 31.300 31.700 -1.219 0.000 1.150 200 S N -1.156 114.422 115.700 -0.203 0.000 2.407 200 S HA -0.145 4.375 4.470 0.082 0.000 0.235 200 S C 0.871 175.440 174.600 -0.052 0.000 1.036 200 S CA 1.131 59.271 58.200 -0.100 0.000 1.013 200 S CB -0.701 62.472 63.200 -0.046 0.000 0.820 200 S HN 0.150 nan 8.310 nan 0.000 0.476 201 E N 1.648 121.846 120.200 -0.004 0.000 2.256 201 E HA 0.403 4.802 4.350 0.082 0.000 0.267 201 E C -0.381 176.293 176.600 0.124 0.000 0.892 201 E CA -0.517 55.916 56.400 0.054 0.000 0.775 201 E CB 1.607 31.353 29.700 0.076 0.000 1.207 201 E HN 0.394 nan 8.360 nan 0.000 0.420 202 T N -1.693 112.935 114.554 0.123 0.000 2.884 202 T HA 0.411 4.811 4.350 0.082 0.000 0.298 202 T C 0.186 175.037 174.700 0.251 0.000 0.998 202 T CA -0.614 61.593 62.100 0.179 0.000 1.124 202 T CB 0.471 69.412 68.868 0.121 0.000 0.931 202 T HN 0.114 nan 8.240 nan 0.000 0.531 203 V N 3.686 123.807 119.914 0.345 0.000 2.444 203 V HA 0.527 4.697 4.120 0.082 0.000 0.294 203 V C 0.061 176.348 176.094 0.322 0.000 1.022 203 V CA -0.687 61.800 62.300 0.313 0.000 0.850 203 V CB 1.871 33.827 31.823 0.222 0.000 0.992 203 V HN 1.168 nan 8.190 nan 0.000 0.426 204 T N 3.648 118.379 114.554 0.296 0.000 2.848 204 T HA 0.352 4.751 4.350 0.082 0.000 0.285 204 T C -0.247 174.484 174.700 0.051 0.000 0.995 204 T CA -0.406 61.796 62.100 0.171 0.000 0.970 204 T CB 1.191 70.110 68.868 0.085 0.000 0.976 204 T HN 0.943 nan 8.240 nan 0.000 0.441 205 c N 3.442 121.875 118.600 -0.278 0.000 2.369 205 c HA 0.665 5.284 4.570 0.082 0.000 0.358 205 c C 0.002 173.806 174.090 -0.477 0.000 1.274 205 c CA -1.104 54.689 56.329 -0.892 0.000 1.935 205 c CB -1.306 40.206 42.510 -1.664 0.000 2.431 205 c HN 0.890 nan 8.230 nan 0.000 0.545 206 N N 2.624 121.066 118.700 -0.429 0.000 2.437 206 N HA 0.558 5.347 4.740 0.082 0.000 0.259 206 N C -0.969 174.384 175.510 -0.262 0.000 0.983 206 N CA -0.484 52.414 53.050 -0.254 0.000 0.937 206 N CB 1.718 40.106 38.487 -0.166 0.000 1.122 206 N HN 0.641 nan 8.380 nan 0.000 0.499 207 V N 1.288 121.071 119.914 -0.218 0.000 2.459 207 V HA 0.798 4.968 4.120 0.082 0.000 0.295 207 V C -0.130 175.875 176.094 -0.148 0.000 1.029 207 V CA -0.761 61.417 62.300 -0.203 0.000 0.874 207 V CB 1.262 32.956 31.823 -0.215 0.000 0.985 207 V HN 0.765 nan 8.190 nan 0.000 0.438 208 A N 3.085 125.825 122.820 -0.134 0.000 2.355 208 A HA 0.697 5.066 4.320 0.082 0.000 0.317 208 A C -0.709 176.838 177.584 -0.061 0.000 1.094 208 A CA -0.502 51.481 52.037 -0.089 0.000 0.764 208 A CB 0.976 19.927 19.000 -0.082 0.000 1.230 208 A HN 0.984 nan 8.150 nan 0.000 0.448 209 H N 4.320 123.295 119.070 -0.158 0.000 2.675 209 H HA 0.276 4.881 4.556 0.081 0.000 0.258 209 H C -2.264 173.006 175.328 -0.098 0.000 1.271 209 H CA -1.889 54.062 56.048 -0.162 0.000 1.462 209 H CB 1.504 31.163 29.762 -0.171 0.000 1.467 209 H HN 0.374 nan 8.280 nan 0.000 0.501 210 P HA -0.172 nan 4.420 nan 0.000 0.216 210 P C 1.451 178.562 177.300 -0.316 0.000 1.153 210 P CA 1.894 64.859 63.100 -0.225 0.000 0.858 210 P CB 0.174 31.774 31.700 -0.166 0.000 0.789 211 A N -0.140 122.363 122.820 -0.529 0.000 2.024 211 A HA -0.173 4.196 4.320 0.082 0.000 0.220 211 A C 2.084 179.485 177.584 -0.305 0.000 1.164 211 A CA 2.247 54.031 52.037 -0.421 0.000 0.643 211 A CB -1.333 17.412 19.000 -0.424 0.000 0.806 211 A HN 0.377 nan 8.150 nan 0.000 0.451 212 S N -2.453 113.027 115.700 -0.367 0.000 2.568 212 S HA 0.308 4.827 4.470 0.082 0.000 0.232 212 S C 0.564 175.150 174.600 -0.023 0.000 0.975 212 S CA 0.712 58.893 58.200 -0.032 0.000 0.949 212 S CB -0.234 63.109 63.200 0.238 0.000 0.829 212 S HN 0.712 nan 8.310 nan 0.000 0.479 213 S N 1.105 116.755 115.700 -0.083 0.000 3.521 213 S HA -0.148 4.371 4.470 0.082 0.000 0.328 213 S C 0.357 174.943 174.600 -0.023 0.000 1.165 213 S CA 1.161 59.330 58.200 -0.051 0.000 0.941 213 S CB -2.469 60.711 63.200 -0.032 0.000 0.951 213 S HN 1.181 nan 8.310 nan 0.000 0.539 214 T N -0.912 113.639 114.554 -0.005 0.000 2.885 214 T HA 0.710 5.109 4.350 0.082 0.000 0.285 214 T C -0.877 173.815 174.700 -0.013 0.000 1.019 214 T CA -0.781 61.321 62.100 0.005 0.000 1.010 214 T CB 1.829 70.715 68.868 0.029 0.000 1.022 214 T HN 0.220 nan 8.240 nan 0.000 0.466 215 K N 1.936 122.319 120.400 -0.028 0.000 2.427 215 K HA 0.706 5.075 4.320 0.082 0.000 0.252 215 K C -1.523 175.044 176.600 -0.055 0.000 0.931 215 K CA -0.961 55.297 56.287 -0.049 0.000 0.793 215 K CB 2.677 35.148 32.500 -0.048 0.000 1.211 215 K HN 0.504 nan 8.250 nan 0.000 0.426 216 V N 2.054 121.920 119.914 -0.079 0.000 2.638 216 V HA 0.304 4.474 4.120 0.082 0.000 0.306 216 V C -1.144 174.890 176.094 -0.099 0.000 1.052 216 V CA -0.927 61.323 62.300 -0.083 0.000 0.885 216 V CB 2.070 33.833 31.823 -0.100 0.000 0.999 216 V HN 0.748 nan 8.190 nan 0.000 0.424 217 D N 3.929 124.283 120.400 -0.076 0.000 2.454 217 D HA 0.298 4.987 4.640 0.082 0.000 0.247 217 D C -0.555 175.713 176.300 -0.054 0.000 1.129 217 D CA -0.625 53.328 54.000 -0.079 0.000 0.877 217 D CB 1.880 42.648 40.800 -0.052 0.000 1.082 217 D HN 0.213 nan 8.370 nan 0.000 0.537 218 K N 1.909 122.266 120.400 -0.072 0.000 2.262 218 K HA 0.176 4.545 4.320 0.082 0.000 0.282 218 K C 0.171 176.793 176.600 0.036 0.000 1.066 218 K CA -0.449 55.827 56.287 -0.017 0.000 0.901 218 K CB 1.793 34.280 32.500 -0.022 0.000 1.089 218 K HN 0.275 nan 8.250 nan 0.000 0.476 219 K N 4.134 124.578 120.400 0.073 0.000 2.368 219 K HA 0.125 4.494 4.320 0.082 0.000 0.282 219 K C -0.049 176.660 176.600 0.182 0.000 1.035 219 K CA -0.480 55.886 56.287 0.132 0.000 0.973 219 K CB 0.498 33.067 32.500 0.115 0.000 0.957 219 K HN 0.348 nan 8.250 nan 0.000 0.474 220 I N 6.385 127.113 120.570 0.264 0.000 2.337 220 I HA 0.072 4.292 4.170 0.082 0.000 0.291 220 I C 0.193 176.576 176.117 0.443 0.000 1.046 220 I CA -0.388 61.101 61.300 0.315 0.000 1.324 220 I CB 0.326 38.492 38.000 0.276 0.000 1.409 220 I HN 0.356 nan 8.210 nan 0.000 0.494 221 V N 5.980 126.104 119.914 0.351 0.000 2.680 221 V HA 0.697 4.866 4.120 0.082 0.000 0.309 221 V C -2.504 173.776 176.094 0.309 0.000 1.052 221 V CA -2.139 60.336 62.300 0.292 0.000 0.908 221 V CB 1.487 33.396 31.823 0.143 0.000 1.001 221 V HN 0.502 nan 8.190 nan 0.000 0.431 222 P HA 0.280 nan 4.420 nan 0.000 0.270 222 P C -0.038 177.352 177.300 0.151 0.000 1.216 222 P CA 0.239 63.460 63.100 0.201 0.000 0.788 222 P CB 0.161 31.811 31.700 -0.084 0.000 0.883 223 R N 0.000 120.590 120.500 0.151 0.000 2.786 223 R HA 0.000 4.389 4.340 0.082 0.000 0.208 223 R CA 0.000 56.160 56.100 0.100 0.000 0.921 223 R CB 0.000 30.338 30.300 0.063 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535